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 3knk_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 0.000 176.425 176.300 0.209 0.000 0.893 2 R CA 0.000 56.103 56.100 0.005 0.000 0.921 2 R CB 0.000 30.264 30.300 -0.061 0.000 0.687 3 H N 0.129 119.200 119.070 0.002 0.000 3.315 3 H HA 0.506 5.062 4.556 0.000 0.000 0.280 3 H C -0.300 175.030 175.328 0.003 0.000 1.664 3 H CA -0.796 55.254 56.048 0.003 0.000 1.531 3 H CB 0.464 30.229 29.762 0.004 0.000 1.673 3 H HN 0.450 nan 8.280 nan 0.000 0.857 4 L N 1.007 122.318 121.223 0.147 0.000 3.721 4 L HA -0.282 4.058 4.340 0.000 0.000 0.625 4 L C -0.809 176.086 176.870 0.041 0.000 1.186 4 L CA 0.630 55.512 54.840 0.069 0.000 0.961 4 L CB -0.579 41.520 42.059 0.065 0.000 1.418 4 L HN 0.710 nan 8.230 nan 0.000 0.838 5 K N -0.076 120.338 120.400 0.024 0.000 2.517 5 K HA 0.306 4.626 4.320 0.000 0.000 0.210 5 K C 0.480 177.081 176.600 0.003 0.000 1.166 5 K CA 0.344 56.639 56.287 0.014 0.000 1.030 5 K CB 0.884 33.392 32.500 0.014 0.000 0.974 5 K HN 0.452 nan 8.250 nan 0.000 0.585 6 S N -0.230 115.470 115.700 -0.000 0.000 2.730 6 S HA 0.588 5.058 4.470 0.000 0.000 0.284 6 S C 0.758 175.357 174.600 -0.002 0.000 1.153 6 S CA -0.597 57.599 58.200 -0.008 0.000 0.995 6 S CB 0.963 64.150 63.200 -0.021 0.000 1.058 6 S HN 0.324 nan 8.310 nan 0.000 0.552 7 G N 0.823 109.621 108.800 -0.004 0.000 3.077 7 G HA2 0.048 4.008 3.960 0.000 0.000 0.259 7 G HA3 0.048 4.008 3.960 0.000 0.000 0.259 7 G C 0.086 174.992 174.900 0.009 0.000 1.268 7 G CA -0.188 44.913 45.100 0.000 0.000 0.944 7 G HN 0.454 nan 8.290 nan 0.000 0.632 8 R N 0.225 120.732 120.500 0.012 0.000 2.649 8 R HA 0.152 4.492 4.340 0.000 0.000 0.270 8 R C 0.991 177.315 176.300 0.040 0.000 1.105 8 R CA -0.469 55.643 56.100 0.020 0.000 1.193 8 R CB 0.426 30.732 30.300 0.009 0.000 1.120 8 R HN 0.821 nan 8.270 nan 0.000 0.561 9 K N 0.706 121.130 120.400 0.040 0.000 2.534 9 K HA -0.139 4.181 4.320 0.000 0.000 0.270 9 K C -0.484 176.161 176.600 0.075 0.000 0.977 9 K CA 0.768 57.085 56.287 0.050 0.000 0.952 9 K CB -0.052 32.475 32.500 0.045 0.000 0.881 9 K HN 0.441 nan 8.250 nan 0.000 0.519 10 L N 0.523 121.780 121.223 0.057 0.000 3.138 10 L HA 0.178 4.518 4.340 0.000 0.000 0.248 10 L C -0.800 176.068 176.870 -0.003 0.000 0.954 10 L CA -0.614 54.255 54.840 0.049 0.000 1.147 10 L CB 1.070 43.158 42.059 0.048 0.000 1.648 10 L HN 0.732 nan 8.230 nan 0.000 0.567 11 N N 2.561 121.238 118.700 -0.038 0.000 2.478 11 N HA 0.690 5.430 4.740 0.000 0.000 0.275 11 N C -0.254 175.152 175.510 -0.173 0.000 1.221 11 N CA -0.138 52.862 53.050 -0.083 0.000 0.979 11 N CB 1.505 39.941 38.487 -0.086 0.000 1.202 11 N HN 0.594 nan 8.380 nan 0.000 0.564 12 R N -1.332 119.036 120.500 -0.220 0.000 4.032 12 R HA -0.224 4.116 4.340 0.000 0.000 0.424 12 R C -0.831 175.360 176.300 -0.181 0.000 0.241 12 R CA 0.461 56.338 56.100 -0.373 0.000 1.347 12 R CB -1.168 28.659 30.300 -0.788 0.000 1.148 12 R HN 0.888 nan 8.270 nan 0.000 0.489 13 H N 0.276 119.291 119.070 -0.092 0.000 2.788 13 H HA 0.438 4.994 4.556 0.000 0.000 0.254 13 H C 0.932 176.268 175.328 0.014 0.000 1.541 13 H CA 0.063 56.099 56.048 -0.019 0.000 1.295 13 H CB 0.776 30.537 29.762 -0.001 0.000 1.592 13 H HN 0.868 nan 8.280 nan 0.000 0.545 14 S N 1.940 117.657 115.700 0.029 0.000 4.157 14 S HA -0.461 4.009 4.470 0.000 0.000 0.538 14 S C 2.005 176.607 174.600 0.003 0.000 1.476 14 S CA 2.237 60.455 58.200 0.030 0.000 3.851 14 S CB -2.137 61.111 63.200 0.080 0.000 1.659 14 S HN 1.215 nan 8.310 nan 0.000 0.454 15 S N 2.635 118.394 115.700 0.098 0.000 2.751 15 S HA -0.150 4.320 4.470 0.000 0.000 0.248 15 S C 1.232 175.805 174.600 -0.045 0.000 0.979 15 S CA 1.351 59.595 58.200 0.074 0.000 0.987 15 S CB -0.923 62.379 63.200 0.170 0.000 0.777 15 S HN 0.923 nan 8.310 nan 0.000 0.544 16 H N 1.715 120.591 119.070 -0.323 0.000 2.269 16 H HA 0.246 4.802 4.556 0.000 0.000 0.216 16 H C 1.981 177.091 175.328 -0.364 0.000 0.985 16 H CA 0.779 56.572 56.048 -0.424 0.000 1.274 16 H CB -0.553 28.767 29.762 -0.736 0.000 1.283 16 H HN 0.445 nan 8.280 nan 0.000 0.491 17 R N 1.204 121.659 120.500 -0.074 0.000 2.267 17 R HA -0.126 4.214 4.340 0.000 0.000 0.259 17 R C 2.081 178.048 176.300 -0.556 0.000 1.192 17 R CA 1.458 57.348 56.100 -0.350 0.000 1.013 17 R CB -0.295 29.821 30.300 -0.306 0.000 0.877 17 R HN 0.321 nan 8.270 nan 0.000 0.474 18 L N 0.251 121.313 121.223 -0.268 0.000 1.982 18 L HA 0.005 4.345 4.340 0.000 0.000 0.206 18 L C 2.266 179.000 176.870 -0.227 0.000 1.078 18 L CA 2.137 56.875 54.840 -0.171 0.000 0.749 18 L CB -1.452 40.584 42.059 -0.039 0.000 0.894 18 L HN 0.375 nan 8.230 nan 0.000 0.436 19 A N 0.167 122.863 122.820 -0.206 0.000 2.084 19 A HA -0.236 4.084 4.320 0.000 0.000 0.221 19 A C 2.065 179.494 177.584 -0.258 0.000 1.161 19 A CA 1.682 53.594 52.037 -0.208 0.000 0.653 19 A CB -0.778 18.087 19.000 -0.226 0.000 0.802 19 A HN 0.549 nan 8.150 nan 0.000 0.457 20 L N -0.577 120.444 121.223 -0.337 0.000 1.908 20 L HA -0.196 4.144 4.340 0.000 0.000 0.227 20 L C 2.179 178.899 176.870 -0.250 0.000 1.087 20 L CA 2.296 56.950 54.840 -0.311 0.000 0.797 20 L CB -1.672 40.106 42.059 -0.468 0.000 0.893 20 L HN 0.544 nan 8.230 nan 0.000 0.432 21 Y N -0.161 119.948 120.300 -0.318 0.000 2.038 21 Y HA -0.440 4.110 4.550 0.000 0.000 0.266 21 Y C 2.758 178.230 175.900 -0.714 0.000 1.220 21 Y CA 1.695 59.432 58.100 -0.606 0.000 1.107 21 Y CB -0.644 37.240 38.460 -0.959 0.000 0.932 21 Y HN 0.334 nan 8.280 nan 0.000 0.500 22 R N 0.360 120.564 120.500 -0.494 0.000 2.122 22 R HA -0.214 4.126 4.340 0.000 0.000 0.236 22 R C 1.566 177.793 176.300 -0.122 0.000 1.129 22 R CA 2.108 58.050 56.100 -0.262 0.000 0.925 22 R CB -0.665 29.573 30.300 -0.102 0.000 0.850 22 R HN 0.544 nan 8.270 nan 0.000 0.431 23 N N 0.502 119.136 118.700 -0.111 0.000 2.626 23 N HA -0.115 4.625 4.740 0.000 0.000 0.193 23 N C 0.830 176.313 175.510 -0.046 0.000 1.213 23 N CA 0.186 53.196 53.050 -0.065 0.000 0.914 23 N CB 0.172 38.611 38.487 -0.079 0.000 0.994 23 N HN 0.366 nan 8.380 nan 0.000 0.447 24 Q N -0.852 118.919 119.800 -0.049 0.000 2.164 24 Q HA 0.261 4.601 4.340 0.000 0.000 0.226 24 Q C 0.960 176.960 176.000 0.000 0.000 0.813 24 Q CA -0.205 55.587 55.803 -0.019 0.000 0.978 24 Q CB 0.966 29.702 28.738 -0.003 0.000 1.149 24 Q HN 0.342 nan 8.270 nan 0.000 0.489 25 A N 0.794 123.614 122.820 0.000 0.000 1.983 25 A HA 0.053 4.373 4.320 0.000 0.000 0.207 25 A C 1.693 179.313 177.584 0.060 0.000 1.412 25 A CA 0.340 52.408 52.037 0.052 0.000 0.750 25 A CB 0.038 19.101 19.000 0.105 0.000 1.047 25 A HN 0.035 nan 8.150 nan 0.000 0.504 26 K N 0.403 120.833 120.400 0.050 0.000 2.242 26 K HA -0.154 4.166 4.320 0.000 0.000 0.206 26 K C 2.141 178.783 176.600 0.071 0.000 1.045 26 K CA 1.628 57.949 56.287 0.056 0.000 0.930 26 K CB -0.130 32.392 32.500 0.038 0.000 0.726 26 K HN 0.411 nan 8.250 nan 0.000 0.462 27 S N 0.686 116.424 115.700 0.063 0.000 2.355 27 S HA 0.045 4.516 4.470 0.000 0.000 0.216 27 S C 1.652 176.319 174.600 0.111 0.000 1.037 27 S CA 0.034 58.288 58.200 0.091 0.000 0.955 27 S CB -0.148 63.063 63.200 0.019 0.000 0.877 27 S HN 0.238 nan 8.310 nan 0.000 0.488 28 L N 1.491 122.756 121.223 0.070 0.000 2.054 28 L HA -0.208 4.132 4.340 0.000 0.000 0.220 28 L C 1.978 178.905 176.870 0.096 0.000 1.081 28 L CA 1.790 56.675 54.840 0.074 0.000 0.780 28 L CB -0.625 41.468 42.059 0.057 0.000 0.893 28 L HN 0.310 nan 8.230 nan 0.000 0.438 29 L N -0.659 120.616 121.223 0.087 0.000 2.056 29 L HA -0.117 4.223 4.340 0.000 0.000 0.207 29 L C 2.259 179.175 176.870 0.078 0.000 1.078 29 L CA 1.740 56.627 54.840 0.078 0.000 0.749 29 L CB -1.439 40.657 42.059 0.062 0.000 0.901 29 L HN 0.176 nan 8.230 nan 0.000 0.433 30 T N -1.154 113.456 114.554 0.093 0.000 3.330 30 T HA 0.085 4.435 4.350 0.000 0.000 0.249 30 T C 0.849 175.544 174.700 -0.008 0.000 0.980 30 T CA 0.203 62.329 62.100 0.043 0.000 0.920 30 T CB -0.499 68.394 68.868 0.043 0.000 1.065 30 T HN 0.346 nan 8.240 nan 0.000 0.588 31 H N -1.978 117.108 119.070 0.027 0.000 3.883 31 H HA 0.177 4.733 4.556 0.000 0.000 0.263 31 H C 1.619 176.964 175.328 0.028 0.000 1.115 31 H CA 0.553 56.615 56.048 0.024 0.000 1.193 31 H CB 0.871 30.645 29.762 0.020 0.000 1.447 31 H HN 0.480 nan 8.280 nan 0.000 0.831 32 G N 1.808 110.691 108.800 0.139 0.000 4.039 32 G HA2 -0.330 3.630 3.960 0.000 0.000 0.220 32 G HA3 -0.330 3.630 3.960 0.000 0.000 0.220 32 G C 0.350 175.307 174.900 0.095 0.000 1.391 32 G CA 0.617 45.778 45.100 0.103 0.000 0.920 32 G HN 0.293 nan 8.290 nan 0.000 0.599 33 R N 0.023 120.578 120.500 0.092 0.000 2.778 33 R HA 0.840 5.180 4.340 0.000 0.000 0.277 33 R C -0.326 176.000 176.300 0.044 0.000 0.977 33 R CA -0.585 55.552 56.100 0.062 0.000 0.950 33 R CB 1.619 31.949 30.300 0.050 0.000 1.165 33 R HN 0.304 nan 8.270 nan 0.000 0.474 34 I N 0.609 121.193 120.570 0.024 0.000 2.769 34 I HA 0.389 4.559 4.170 0.000 0.000 0.298 34 I C -0.639 175.475 176.117 -0.004 0.000 1.128 34 I CA -0.540 60.759 61.300 -0.002 0.000 1.031 34 I CB 2.542 40.543 38.000 0.002 0.000 1.235 34 I HN 0.541 nan 8.210 nan 0.000 0.423 35 T N 3.538 118.081 114.554 -0.018 0.000 2.815 35 T HA 0.696 5.046 4.350 0.000 0.000 0.289 35 T C -0.165 174.527 174.700 -0.014 0.000 1.000 35 T CA -0.546 61.546 62.100 -0.013 0.000 0.958 35 T CB 1.490 70.349 68.868 -0.016 0.000 0.944 35 T HN 0.840 nan 8.240 nan 0.000 0.442 36 T N -0.655 113.896 114.554 -0.005 0.000 2.802 36 T HA 0.605 4.955 4.350 0.000 0.000 0.311 36 T C 0.119 174.822 174.700 0.004 0.000 1.405 36 T CA -0.836 61.264 62.100 -0.001 0.000 1.016 36 T CB 0.997 69.867 68.868 0.004 0.000 1.352 36 T HN 0.648 nan 8.240 nan 0.000 0.498 37 T N 0.469 115.025 114.554 0.005 0.000 2.898 37 T HA 0.109 4.459 4.350 0.000 0.000 0.331 37 T C 1.666 176.372 174.700 0.009 0.000 1.085 37 T CA 0.161 62.265 62.100 0.006 0.000 1.129 37 T CB -0.021 68.851 68.868 0.006 0.000 1.054 37 T HN 0.711 nan 8.240 nan 0.000 0.540 38 V N 4.546 124.465 119.914 0.008 0.000 2.217 38 V HA -0.163 3.957 4.120 0.000 0.000 0.248 38 V C -0.064 176.037 176.094 0.012 0.000 1.050 38 V CA 2.409 64.714 62.300 0.008 0.000 1.007 38 V CB -1.792 30.035 31.823 0.007 0.000 0.639 38 V HN 0.834 nan 8.190 nan 0.000 0.452 39 P HA -0.225 nan 4.420 nan 0.000 0.218 39 P C 1.624 178.943 177.300 0.032 0.000 1.154 39 P CA 1.711 64.823 63.100 0.020 0.000 0.872 39 P CB -0.091 31.621 31.700 0.020 0.000 0.790 40 K N -1.181 119.242 120.400 0.039 0.000 2.360 40 K HA -0.099 4.221 4.320 0.000 0.000 0.201 40 K C 1.777 178.407 176.600 0.050 0.000 1.046 40 K CA 1.220 57.546 56.287 0.065 0.000 0.940 40 K CB -0.281 32.249 32.500 0.050 0.000 0.748 40 K HN 0.077 nan 8.250 nan 0.000 0.465 41 A N 0.381 123.215 122.820 0.023 0.000 1.942 41 A HA 0.031 4.351 4.320 0.000 0.000 0.209 41 A C 1.506 179.086 177.584 -0.006 0.000 1.214 41 A CA 0.399 52.441 52.037 0.009 0.000 0.686 41 A CB -0.015 18.991 19.000 0.009 0.000 0.871 41 A HN 0.103 nan 8.150 nan 0.000 0.460 42 K N -0.280 120.117 120.400 -0.004 0.000 2.520 42 K HA -0.174 4.146 4.320 0.000 0.000 0.197 42 K C 1.541 178.121 176.600 -0.033 0.000 1.044 42 K CA 1.453 57.733 56.287 -0.012 0.000 0.938 42 K CB 0.043 32.539 32.500 -0.006 0.000 0.767 42 K HN 0.601 nan 8.250 nan 0.000 0.481 43 E N 0.236 120.404 120.200 -0.053 0.000 2.152 43 E HA 0.027 4.377 4.350 0.000 0.000 0.195 43 E C 1.544 178.030 176.600 -0.190 0.000 0.934 43 E CA -0.077 56.240 56.400 -0.139 0.000 0.869 43 E CB 0.056 29.662 29.700 -0.156 0.000 0.842 43 E HN -0.001 nan 8.360 nan 0.000 0.472 44 L N 1.819 122.961 121.223 -0.136 0.000 2.357 44 L HA -0.202 4.138 4.340 0.000 0.000 0.220 44 L C 1.996 178.860 176.870 -0.011 0.000 1.123 44 L CA 1.552 56.346 54.840 -0.078 0.000 0.782 44 L CB -0.572 41.481 42.059 -0.010 0.000 0.910 44 L HN 0.165 nan 8.230 nan 0.000 0.442 45 R N -0.109 120.376 120.500 -0.025 0.000 2.234 45 R HA -0.150 4.190 4.340 0.000 0.000 0.209 45 R C 2.158 178.458 176.300 -0.000 0.000 1.077 45 R CA 1.897 57.993 56.100 -0.007 0.000 0.866 45 R CB -1.005 29.286 30.300 -0.015 0.000 0.764 45 R HN 0.306 nan 8.270 nan 0.000 0.459 46 G N -0.399 108.386 108.800 -0.024 0.000 2.549 46 G HA2 -0.313 3.647 3.960 0.000 0.000 0.222 46 G HA3 -0.313 3.647 3.960 0.000 0.000 0.222 46 G C 1.299 176.179 174.900 -0.033 0.000 1.100 46 G CA 0.873 45.949 45.100 -0.040 0.000 0.739 46 G HN 0.492 nan 8.290 nan 0.000 0.577 47 F N -0.039 119.835 119.950 -0.126 0.000 2.293 47 F HA 0.116 4.643 4.527 -0.000 0.000 0.297 47 F C 2.497 178.276 175.800 -0.035 0.000 1.089 47 F CA 0.778 58.724 58.000 -0.089 0.000 1.377 47 F CB 0.250 39.154 39.000 -0.160 0.000 1.051 47 F HN 0.017 nan 8.300 nan 0.000 0.511 48 V N 0.071 120.113 119.914 0.213 0.000 2.379 48 V HA -0.224 3.896 4.120 0.000 0.000 0.243 48 V C 1.757 177.827 176.094 -0.039 0.000 1.035 48 V CA 2.062 64.433 62.300 0.119 0.000 1.035 48 V CB -0.468 31.405 31.823 0.084 0.000 0.673 48 V HN 0.173 nan 8.190 nan 0.000 0.457 49 D N -0.774 119.593 120.400 -0.055 0.000 2.170 49 D HA -0.266 4.374 4.640 0.000 0.000 0.193 49 D C 2.026 178.206 176.300 -0.201 0.000 1.004 49 D CA 1.998 55.914 54.000 -0.140 0.000 0.860 49 D CB -0.195 40.568 40.800 -0.061 0.000 0.931 49 D HN 0.597 nan 8.370 nan 0.000 0.448 50 H N -0.168 118.751 119.070 -0.252 0.000 2.276 50 H HA -0.055 4.501 4.556 0.000 0.000 0.301 50 H C 1.868 177.053 175.328 -0.238 0.000 1.073 50 H CA 1.454 57.342 56.048 -0.267 0.000 1.311 50 H CB -0.468 29.108 29.762 -0.310 0.000 1.379 50 H HN 0.081 nan 8.280 nan 0.000 0.494 51 L N -0.033 120.956 121.223 -0.390 0.000 2.131 51 L HA -0.121 4.219 4.340 0.000 0.000 0.210 51 L C 2.382 179.045 176.870 -0.345 0.000 1.092 51 L CA 0.919 55.523 54.840 -0.393 0.000 0.759 51 L CB -0.871 41.058 42.059 -0.217 0.000 0.903 51 L HN 0.264 nan 8.230 nan 0.000 0.435 52 I N -0.184 120.194 120.570 -0.321 0.000 2.208 52 I HA -0.314 3.856 4.170 0.000 0.000 0.245 52 I C 2.682 178.541 176.117 -0.429 0.000 1.097 52 I CA 1.758 62.841 61.300 -0.362 0.000 1.363 52 I CB -1.224 36.525 38.000 -0.418 0.000 1.051 52 I HN 0.486 nan 8.210 nan 0.000 0.413 53 H N 0.263 118.992 119.070 -0.568 0.000 2.502 53 H HA -0.046 4.510 4.556 0.000 0.000 0.283 53 H C 2.038 177.198 175.328 -0.279 0.000 1.015 53 H CA 0.707 56.491 56.048 -0.440 0.000 1.298 53 H CB 0.352 29.891 29.762 -0.371 0.000 1.411 53 H HN 0.114 nan 8.280 nan 0.000 0.556 54 L N 0.590 121.675 121.223 -0.229 0.000 2.275 54 L HA 0.004 4.344 4.340 0.000 0.000 0.215 54 L C 2.208 178.995 176.870 -0.139 0.000 1.119 54 L CA 1.367 56.094 54.840 -0.188 0.000 0.790 54 L CB -0.511 41.364 42.059 -0.308 0.000 0.919 54 L HN 0.221 nan 8.230 nan 0.000 0.443 55 A N -2.272 120.313 122.820 -0.392 0.000 2.379 55 A HA 0.058 4.378 4.320 0.000 0.000 0.236 55 A C 2.066 179.469 177.584 -0.302 0.000 1.272 55 A CA 0.086 51.646 52.037 -0.795 0.000 0.886 55 A CB -0.212 17.852 19.000 -1.559 0.000 0.962 55 A HN 0.247 nan 8.150 nan 0.000 0.504 56 K N 0.609 120.910 120.400 -0.165 0.000 2.284 56 K HA 0.043 4.363 4.320 0.000 0.000 0.198 56 K C 0.880 177.482 176.600 0.003 0.000 1.048 56 K CA 0.590 56.821 56.287 -0.094 0.000 0.987 56 K CB 0.144 32.518 32.500 -0.211 0.000 0.800 56 K HN 0.508 nan 8.250 nan 0.000 0.486 57 R N -0.596 119.929 120.500 0.042 0.000 3.301 57 R HA 0.316 4.656 4.340 0.000 0.000 0.286 57 R C 0.537 176.935 176.300 0.163 0.000 1.386 57 R CA -0.177 55.975 56.100 0.086 0.000 1.607 57 R CB 0.325 30.671 30.300 0.076 0.000 1.305 57 R HN 0.029 nan 8.270 nan 0.000 0.637 58 G N 1.619 110.568 108.800 0.249 0.000 2.944 58 G HA2 -0.260 3.700 3.960 0.000 0.000 0.200 58 G HA3 -0.260 3.700 3.960 0.000 0.000 0.200 58 G C 0.131 175.050 174.900 0.032 0.000 1.188 58 G CA 0.077 45.365 45.100 0.312 0.000 0.897 58 G HN 0.805 nan 8.290 nan 0.000 0.514 59 D N -0.539 119.895 120.400 0.057 0.000 2.390 59 D HA -0.068 4.572 4.640 0.000 0.000 0.236 59 D C 1.558 177.841 176.300 -0.028 0.000 1.189 59 D CA -0.709 53.300 54.000 0.016 0.000 0.887 59 D CB 1.018 41.851 40.800 0.055 0.000 1.198 59 D HN 0.010 nan 8.370 nan 0.000 0.444 60 L N 0.465 121.667 121.223 -0.035 0.000 1.978 60 L HA -0.337 4.003 4.340 0.000 0.000 0.218 60 L C 2.512 179.384 176.870 0.002 0.000 1.075 60 L CA 2.240 57.049 54.840 -0.051 0.000 0.767 60 L CB -0.665 41.383 42.059 -0.019 0.000 0.890 60 L HN 0.648 nan 8.230 nan 0.000 0.434 61 H N -0.280 118.770 119.070 -0.034 0.000 2.267 61 H HA -0.261 4.295 4.556 0.000 0.000 0.291 61 H C 2.075 177.406 175.328 0.004 0.000 1.094 61 H CA 2.426 58.468 56.048 -0.010 0.000 1.227 61 H CB -0.381 29.382 29.762 0.002 0.000 1.351 61 H HN 0.476 nan 8.280 nan 0.000 0.483 62 A N 0.763 123.608 122.820 0.043 0.000 1.915 62 A HA -0.320 4.000 4.320 0.000 0.000 0.220 62 A C 2.502 180.118 177.584 0.054 0.000 1.198 62 A CA 2.208 54.269 52.037 0.040 0.000 0.647 62 A CB -0.923 18.180 19.000 0.171 0.000 0.825 62 A HN 0.554 nan 8.150 nan 0.000 0.456 63 R N -0.933 119.552 120.500 -0.024 0.000 2.109 63 R HA -0.136 4.204 4.340 0.000 0.000 0.227 63 R C 2.511 178.801 176.300 -0.017 0.000 1.132 63 R CA 1.846 57.901 56.100 -0.074 0.000 0.907 63 R CB -0.343 29.746 30.300 -0.352 0.000 0.825 63 R HN 0.542 nan 8.270 nan 0.000 0.432 64 R N 0.281 120.739 120.500 -0.070 0.000 2.154 64 R HA -0.204 4.136 4.340 0.000 0.000 0.248 64 R C 2.200 178.460 176.300 -0.066 0.000 1.155 64 R CA 1.254 57.321 56.100 -0.055 0.000 0.979 64 R CB -0.492 29.777 30.300 -0.051 0.000 0.869 64 R HN 0.144 nan 8.270 nan 0.000 0.452 65 L N -0.021 121.125 121.223 -0.127 0.000 1.943 65 L HA -0.186 4.154 4.340 0.000 0.000 0.215 65 L C 2.415 179.254 176.870 -0.051 0.000 1.074 65 L CA 1.567 56.329 54.840 -0.131 0.000 0.759 65 L CB -1.107 40.829 42.059 -0.206 0.000 0.888 65 L HN -0.069 nan 8.230 nan 0.000 0.433 66 V N -0.593 119.303 119.914 -0.030 0.000 2.511 66 V HA -0.306 3.814 4.120 0.000 0.000 0.257 66 V C 2.394 178.512 176.094 0.040 0.000 1.088 66 V CA 1.466 63.770 62.300 0.006 0.000 1.098 66 V CB -0.811 31.047 31.823 0.059 0.000 0.674 66 V HN 0.332 nan 8.190 nan 0.000 0.470 67 L N -0.424 120.818 121.223 0.032 0.000 2.465 67 L HA 0.023 4.363 4.340 0.000 0.000 0.224 67 L C 2.299 179.190 176.870 0.036 0.000 1.145 67 L CA 1.439 56.301 54.840 0.036 0.000 0.834 67 L CB -0.465 41.606 42.059 0.021 0.000 0.944 67 L HN 0.238 nan 8.230 nan 0.000 0.451 68 R N -0.984 119.535 120.500 0.032 0.000 2.313 68 R HA 0.033 4.373 4.340 0.000 0.000 0.199 68 R C 0.457 176.802 176.300 0.075 0.000 0.958 68 R CA 0.545 56.670 56.100 0.042 0.000 1.047 68 R CB -0.001 30.318 30.300 0.032 0.000 0.955 68 R HN 0.375 nan 8.270 nan 0.000 0.481 69 D N -0.408 120.048 120.400 0.093 0.000 3.099 69 D HA 0.085 4.725 4.640 0.000 0.000 0.291 69 D C -0.095 176.280 176.300 0.126 0.000 1.209 69 D CA 0.136 54.232 54.000 0.160 0.000 1.032 69 D CB 0.226 41.171 40.800 0.242 0.000 1.324 69 D HN -0.077 nan 8.370 nan 0.000 0.440 70 L N 1.955 123.241 121.223 0.106 0.000 2.278 70 L HA 0.309 4.649 4.340 0.000 0.000 0.287 70 L C 1.064 177.970 176.870 0.060 0.000 1.072 70 L CA -0.100 54.789 54.840 0.082 0.000 0.819 70 L CB 1.613 43.721 42.059 0.082 0.000 1.176 70 L HN -0.079 nan 8.230 nan 0.000 0.435 71 Q N 0.781 120.609 119.800 0.046 0.000 2.354 71 Q HA -0.038 4.302 4.340 0.000 0.000 0.203 71 Q C 0.227 176.245 176.000 0.030 0.000 0.933 71 Q CA 0.501 56.325 55.803 0.034 0.000 0.901 71 Q CB 0.330 29.082 28.738 0.024 0.000 1.007 71 Q HN 0.531 nan 8.270 nan 0.000 0.495 72 D N -0.138 120.282 120.400 0.034 0.000 2.402 72 D HA 0.004 4.644 4.640 0.000 0.000 0.235 72 D C 0.914 177.235 176.300 0.035 0.000 1.226 72 D CA -0.052 53.966 54.000 0.031 0.000 0.918 72 D CB 0.941 41.759 40.800 0.031 0.000 1.043 72 D HN -0.029 nan 8.370 nan 0.000 0.506 73 V N 4.859 124.790 119.914 0.029 0.000 2.278 73 V HA -0.336 3.784 4.120 0.000 0.000 0.251 73 V C 2.412 178.527 176.094 0.035 0.000 1.062 73 V CA 1.773 64.091 62.300 0.029 0.000 1.038 73 V CB -0.532 31.301 31.823 0.017 0.000 0.646 73 V HN 0.537 nan 8.190 nan 0.000 0.447 74 K N -0.133 120.284 120.400 0.029 0.000 1.969 74 K HA -0.172 4.148 4.320 0.000 0.000 0.216 74 K C 2.252 178.878 176.600 0.042 0.000 1.048 74 K CA 1.827 58.131 56.287 0.029 0.000 0.948 74 K CB -0.706 31.807 32.500 0.020 0.000 0.726 74 K HN 0.330 nan 8.250 nan 0.000 0.442 75 L N 1.879 123.126 121.223 0.039 0.000 2.171 75 L HA -0.240 4.100 4.340 0.000 0.000 0.216 75 L C 1.998 178.907 176.870 0.066 0.000 1.084 75 L CA 1.726 56.593 54.840 0.045 0.000 0.771 75 L CB -0.690 41.394 42.059 0.043 0.000 0.890 75 L HN 0.060 nan 8.230 nan 0.000 0.437 76 V N 0.633 120.597 119.914 0.083 0.000 2.287 76 V HA -0.318 3.802 4.120 0.000 0.000 0.248 76 V C 2.820 179.028 176.094 0.191 0.000 1.053 76 V CA 2.338 64.721 62.300 0.138 0.000 1.027 76 V CB -0.605 31.302 31.823 0.141 0.000 0.646 76 V HN 0.512 nan 8.190 nan 0.000 0.447 77 R N -0.012 120.572 120.500 0.139 0.000 2.066 77 R HA -0.153 4.187 4.340 0.000 0.000 0.232 77 R C 2.416 178.788 176.300 0.119 0.000 1.131 77 R CA 1.430 57.617 56.100 0.145 0.000 0.955 77 R CB -0.430 29.917 30.300 0.078 0.000 0.851 77 R HN 0.415 nan 8.270 nan 0.000 0.432 78 K N 1.205 121.651 120.400 0.076 0.000 2.366 78 K HA -0.158 4.162 4.320 0.000 0.000 0.202 78 K C 1.768 178.400 176.600 0.053 0.000 1.045 78 K CA 0.962 57.280 56.287 0.052 0.000 0.934 78 K CB 0.036 32.557 32.500 0.034 0.000 0.746 78 K HN 0.223 nan 8.250 nan 0.000 0.470 79 L N -0.833 120.431 121.223 0.068 0.000 2.276 79 L HA 0.019 4.359 4.340 0.000 0.000 0.194 79 L C 1.780 178.645 176.870 -0.007 0.000 1.099 79 L CA 0.672 55.523 54.840 0.018 0.000 0.800 79 L CB -0.489 41.565 42.059 -0.010 0.000 0.994 79 L HN 0.045 nan 8.230 nan 0.000 0.475 80 F N 1.920 121.880 119.950 0.017 0.000 2.025 80 F HA -0.291 4.236 4.527 0.000 0.000 0.297 80 F C 2.333 178.141 175.800 0.012 0.000 1.132 80 F CA 2.420 60.427 58.000 0.011 0.000 1.191 80 F CB -0.378 38.623 39.000 0.001 0.000 0.963 80 F HN 0.298 nan 8.300 nan 0.000 0.481 81 D N -1.027 119.510 120.400 0.228 0.000 2.234 81 D HA -0.125 4.515 4.640 0.000 0.000 0.205 81 D C 1.949 178.293 176.300 0.072 0.000 0.962 81 D CA 1.162 55.240 54.000 0.131 0.000 0.855 81 D CB -0.390 40.464 40.800 0.091 0.000 0.951 81 D HN 0.506 nan 8.370 nan 0.000 0.500 82 E N -0.254 119.981 120.200 0.058 0.000 2.330 82 E HA -0.007 4.343 4.350 0.000 0.000 0.200 82 E C 1.607 178.213 176.600 0.010 0.000 0.922 82 E CA 0.013 56.428 56.400 0.026 0.000 0.935 82 E CB 0.455 30.169 29.700 0.025 0.000 0.917 82 E HN -0.018 nan 8.360 nan 0.000 0.491 83 I N 1.525 122.108 120.570 0.023 0.000 2.499 83 I HA 0.047 4.217 4.170 0.000 0.000 0.243 83 I C 2.726 178.884 176.117 0.068 0.000 1.085 83 I CA 1.082 62.411 61.300 0.048 0.000 1.422 83 I CB -1.430 36.624 38.000 0.089 0.000 1.165 83 I HN 0.124 nan 8.210 nan 0.000 0.440 84 A N 2.178 125.020 122.820 0.036 0.000 1.906 84 A HA -0.237 4.083 4.320 0.000 0.000 0.222 84 A C 0.098 177.720 177.584 0.064 0.000 1.282 84 A CA 2.595 54.656 52.037 0.040 0.000 0.675 84 A CB -2.357 16.576 19.000 -0.112 0.000 0.838 84 A HN 0.254 nan 8.150 nan 0.000 0.469 85 P HA -0.292 nan 4.420 nan 0.000 0.212 85 P C 1.414 178.662 177.300 -0.087 0.000 1.128 85 P CA 2.210 65.297 63.100 -0.022 0.000 0.961 85 P CB -0.338 31.345 31.700 -0.028 0.000 0.782 86 R N -1.637 118.739 120.500 -0.208 0.000 2.224 86 R HA -0.244 4.096 4.340 0.000 0.000 0.255 86 R C 2.211 178.250 176.300 -0.435 0.000 1.130 86 R CA 2.294 58.141 56.100 -0.421 0.000 0.957 86 R CB -1.874 27.968 30.300 -0.763 0.000 0.907 86 R HN 0.367 nan 8.270 nan 0.000 0.446 87 Y N 0.906 121.203 120.300 -0.004 0.000 2.529 87 Y HA 0.100 4.650 4.550 0.000 0.000 0.290 87 Y C 2.246 178.134 175.900 -0.019 0.000 1.177 87 Y CA -0.189 57.888 58.100 -0.037 0.000 1.305 87 Y CB -0.495 37.999 38.460 0.056 0.000 1.047 87 Y HN 0.082 nan 8.280 nan 0.000 0.522 88 R N 1.259 121.795 120.500 0.060 0.000 2.165 88 R HA -0.214 4.126 4.340 0.000 0.000 0.254 88 R C -0.715 175.602 176.300 0.028 0.000 1.153 88 R CA 2.042 58.164 56.100 0.037 0.000 0.971 88 R CB -0.422 29.880 30.300 0.002 0.000 0.878 88 R HN 0.227 nan 8.270 nan 0.000 0.449 89 D N 0.717 121.121 120.400 0.006 0.000 2.485 89 D HA 0.301 4.941 4.640 0.000 0.000 0.256 89 D C -0.741 175.547 176.300 -0.019 0.000 1.141 89 D CA -0.009 53.989 54.000 -0.003 0.000 0.942 89 D CB 0.506 41.298 40.800 -0.013 0.000 1.003 89 D HN 0.131 nan 8.370 nan 0.000 0.507 90 R N 1.422 121.907 120.500 -0.024 0.000 3.971 90 R HA 0.017 4.357 4.340 0.000 0.000 0.243 90 R C -1.420 174.822 176.300 -0.097 0.000 1.054 90 R CA -0.396 55.646 56.100 -0.096 0.000 1.243 90 R CB 0.913 31.106 30.300 -0.178 0.000 1.244 90 R HN 0.159 nan 8.270 nan 0.000 0.547 91 Q N 2.113 121.904 119.800 -0.016 0.000 2.771 91 Q HA 0.455 4.795 4.340 0.000 0.000 0.239 91 Q C -0.166 175.905 176.000 0.118 0.000 1.231 91 Q CA 0.466 56.347 55.803 0.131 0.000 1.056 91 Q CB 1.308 30.119 28.738 0.122 0.000 1.284 91 Q HN 0.886 nan 8.270 nan 0.000 0.558 92 G N -0.613 108.279 108.800 0.152 0.000 2.343 92 G HA2 0.092 4.052 3.960 0.000 0.000 0.465 92 G HA3 0.092 4.052 3.960 0.000 0.000 0.465 92 G C 0.205 175.085 174.900 -0.034 0.000 1.282 92 G CA -0.317 44.913 45.100 0.218 0.000 0.996 92 G HN 0.677 nan 8.290 nan 0.000 0.521 93 G N -1.115 107.749 108.800 0.106 0.000 2.468 93 G HA2 -0.239 3.721 3.960 0.000 0.000 0.311 93 G HA3 -0.239 3.721 3.960 0.000 0.000 0.311 93 G C 0.910 175.795 174.900 -0.026 0.000 0.942 93 G CA 1.752 46.874 45.100 0.036 0.000 0.893 93 G HN 1.563 nan 8.290 nan 0.000 0.513 94 Y N -0.514 119.669 120.300 -0.195 0.000 2.736 94 Y HA 0.198 4.748 4.550 0.000 0.000 0.298 94 Y C 1.832 177.514 175.900 -0.363 0.000 1.156 94 Y CA 1.070 58.879 58.100 -0.484 0.000 1.384 94 Y CB -0.072 38.002 38.460 -0.643 0.000 0.976 94 Y HN 0.263 nan 8.280 nan 0.000 0.556 95 T N 0.023 114.566 114.554 -0.018 0.000 2.993 95 T HA 0.469 4.819 4.350 0.000 0.000 0.312 95 T C -1.090 173.618 174.700 0.014 0.000 1.115 95 T CA -0.879 61.219 62.100 -0.002 0.000 1.027 95 T CB 1.264 70.134 68.868 0.003 0.000 1.116 95 T HN 0.085 nan 8.240 nan 0.000 0.464 96 R N 2.947 123.461 120.500 0.024 0.000 2.532 96 R HA 0.773 5.113 4.340 0.000 0.000 0.295 96 R C -1.473 174.838 176.300 0.019 0.000 0.968 96 R CA -0.594 55.519 56.100 0.022 0.000 0.916 96 R CB 1.324 31.640 30.300 0.028 0.000 1.124 96 R HN 0.426 nan 8.270 nan 0.000 0.463 97 V N 6.420 126.342 119.914 0.014 0.000 2.357 97 V HA 0.349 4.469 4.120 0.000 0.000 0.281 97 V C -0.451 175.649 176.094 0.010 0.000 1.015 97 V CA -0.582 61.725 62.300 0.011 0.000 0.827 97 V CB 1.331 33.159 31.823 0.007 0.000 1.018 97 V HN 0.667 nan 8.190 nan 0.000 0.432 98 L N 4.084 125.313 121.223 0.011 0.000 2.322 98 L HA 0.633 4.973 4.340 0.000 0.000 0.269 98 L C 0.067 176.942 176.870 0.008 0.000 1.012 98 L CA -0.783 54.063 54.840 0.010 0.000 0.815 98 L CB 2.144 44.209 42.059 0.011 0.000 1.295 98 L HN 0.457 nan 8.230 nan 0.000 0.438 99 K N 2.500 122.904 120.400 0.007 0.000 2.183 99 K HA 0.514 4.834 4.320 0.000 0.000 0.274 99 K C -1.188 175.415 176.600 0.005 0.000 1.009 99 K CA -0.624 55.666 56.287 0.006 0.000 0.888 99 K CB 1.477 33.980 32.500 0.005 0.000 1.078 99 K HN 0.310 nan 8.250 nan 0.000 0.459 100 L N 2.661 123.887 121.223 0.005 0.000 2.307 100 L HA 0.378 4.718 4.340 0.000 0.000 0.282 100 L C 0.647 177.519 176.870 0.003 0.000 1.051 100 L CA -0.379 54.463 54.840 0.004 0.000 0.804 100 L CB 1.396 43.458 42.059 0.004 0.000 1.197 100 L HN 0.824 nan 8.230 nan 0.000 0.431 101 A N 3.093 125.915 122.820 0.003 0.000 2.267 101 A HA 0.372 4.692 4.320 0.000 0.000 0.271 101 A C -0.102 177.483 177.584 0.002 0.000 1.131 101 A CA -0.192 51.846 52.037 0.003 0.000 0.818 101 A CB 0.091 19.093 19.000 0.003 0.000 1.118 101 A HN 0.842 nan 8.150 nan 0.000 0.501 102 E N -1.130 119.071 120.200 0.002 0.000 7.494 102 E HA -0.159 4.191 4.350 0.000 0.000 0.452 102 E C -0.616 175.985 176.600 0.001 0.000 0.340 102 E CA 0.893 57.293 56.400 0.001 0.000 0.626 102 E CB -0.339 29.362 29.700 0.001 0.000 0.958 102 E HN 0.727 nan 8.360 nan 0.000 0.286 103 R N 2.836 123.336 120.500 0.000 0.000 2.732 103 R HA 0.625 4.965 4.340 0.000 0.000 0.278 103 R C -0.448 175.852 176.300 -0.001 0.000 0.976 103 R CA -1.196 54.904 56.100 0.000 0.000 0.963 103 R CB 0.961 31.261 30.300 0.000 0.000 1.150 103 R HN 0.269 nan 8.270 nan 0.000 0.478 104 R N 1.511 122.010 120.500 -0.001 0.000 2.549 104 R HA -0.084 4.256 4.340 0.000 0.000 0.336 104 R C -0.150 176.149 176.300 -0.001 0.000 0.891 104 R CA 0.492 56.591 56.100 -0.002 0.000 1.102 104 R CB 0.079 30.378 30.300 -0.002 0.000 0.899 104 R HN 0.394 nan 8.270 nan 0.000 0.407 105 R N 2.515 123.014 120.500 -0.001 0.000 3.710 105 R HA 0.126 4.466 4.340 0.000 0.000 0.201 105 R C 0.966 177.266 176.300 -0.001 0.000 1.641 105 R CA 0.209 56.309 56.100 -0.001 0.000 1.390 105 R CB 0.452 30.752 30.300 -0.001 0.000 1.341 105 R HN 0.867 nan 8.270 nan 0.000 0.728 106 G N 0.532 109.332 108.800 -0.001 0.000 3.462 106 G HA2 -0.085 3.875 3.960 0.000 0.000 0.168 106 G HA3 -0.085 3.875 3.960 0.000 0.000 0.168 106 G C 0.173 175.072 174.900 -0.002 0.000 1.220 106 G CA -0.004 45.095 45.100 -0.001 0.000 0.862 106 G HN 0.523 nan 8.290 nan 0.000 0.812 107 D N -1.591 118.808 120.400 -0.002 0.000 2.301 107 D HA 0.129 4.769 4.640 0.000 0.000 0.532 107 D C 1.186 177.485 176.300 -0.002 0.000 0.978 107 D CA 0.782 54.781 54.000 -0.002 0.000 1.078 107 D CB -0.882 39.916 40.800 -0.003 0.000 1.478 107 D HN 1.215 nan 8.370 nan 0.000 0.425 108 G N 1.059 109.859 108.800 -0.001 0.000 2.370 108 G HA2 0.207 4.167 3.960 0.000 0.000 0.295 108 G HA3 0.207 4.167 3.960 0.000 0.000 0.295 108 G C 0.288 175.187 174.900 -0.001 0.000 1.045 108 G CA 0.264 45.363 45.100 -0.001 0.000 1.199 108 G HN 0.927 nan 8.290 nan 0.000 0.513 109 A N 2.003 124.822 122.820 -0.001 0.000 2.306 109 A HA 0.971 5.291 4.320 0.000 0.000 0.330 109 A C -1.411 176.174 177.584 0.000 0.000 1.146 109 A CA -1.558 50.478 52.037 -0.001 0.000 0.827 109 A CB 1.456 20.455 19.000 -0.001 0.000 1.178 109 A HN 0.357 nan 8.150 nan 0.000 0.490 110 P HA 0.224 nan 4.420 nan 0.000 0.269 110 P C -0.874 176.427 177.300 0.002 0.000 1.209 110 P CA -0.069 63.033 63.100 0.002 0.000 0.776 110 P CB 0.623 32.325 31.700 0.003 0.000 0.876 111 L N 1.624 122.848 121.223 0.002 0.000 2.334 111 L HA 0.792 5.132 4.340 0.000 0.000 0.270 111 L C 0.425 177.297 176.870 0.003 0.000 1.018 111 L CA -0.798 54.043 54.840 0.002 0.000 0.811 111 L CB 1.107 43.166 42.059 0.001 0.000 1.271 111 L HN 0.581 nan 8.230 nan 0.000 0.443 112 A N 1.777 124.599 122.820 0.003 0.000 2.602 112 A HA 0.773 5.093 4.320 0.000 0.000 0.290 112 A C -2.033 175.554 177.584 0.005 0.000 1.114 112 A CA -0.385 51.654 52.037 0.005 0.000 0.683 112 A CB 1.709 20.713 19.000 0.006 0.000 1.281 112 A HN 0.442 nan 8.150 nan 0.000 0.416 113 L N 0.294 121.521 121.223 0.007 0.000 2.354 113 L HA 0.851 5.191 4.340 0.000 0.000 0.269 113 L C -0.995 175.883 176.870 0.013 0.000 1.005 113 L CA -0.706 54.140 54.840 0.010 0.000 0.819 113 L CB 1.923 43.989 42.059 0.012 0.000 1.311 113 L HN 0.568 nan 8.230 nan 0.000 0.423 114 V N 3.648 123.572 119.914 0.017 0.000 2.733 114 V HA 0.631 4.751 4.120 0.000 0.000 0.306 114 V C -1.042 175.071 176.094 0.031 0.000 1.084 114 V CA -0.513 61.799 62.300 0.021 0.000 0.905 114 V CB 2.169 34.003 31.823 0.018 0.000 1.010 114 V HN 0.884 nan 8.190 nan 0.000 0.424 115 E N 5.125 125.347 120.200 0.038 0.000 2.412 115 E HA 0.590 4.940 4.350 0.000 0.000 0.279 115 E C -1.753 174.886 176.600 0.065 0.000 0.984 115 E CA -1.068 55.365 56.400 0.054 0.000 0.788 115 E CB 2.231 31.963 29.700 0.053 0.000 1.277 115 E HN 0.452 nan 8.360 nan 0.000 0.455 116 L N 2.209 123.490 121.223 0.097 0.000 2.313 116 L HA 0.238 4.578 4.340 0.000 0.000 0.282 116 L C 0.221 177.219 176.870 0.212 0.000 1.092 116 L CA -1.017 53.909 54.840 0.143 0.000 0.831 116 L CB 1.040 43.237 42.059 0.230 0.000 1.159 116 L HN 0.435 nan 8.230 nan 0.000 0.442 117 V N 3.205 123.243 119.914 0.206 0.000 2.975 117 V HA -0.054 4.066 4.120 0.000 0.000 0.300 117 V C 0.283 176.513 176.094 0.227 0.000 1.186 117 V CA 0.844 63.269 62.300 0.210 0.000 1.311 117 V CB 0.582 32.521 31.823 0.194 0.000 0.917 117 V HN 0.914 nan 8.190 nan 0.000 0.512 118 E N 0.000 120.260 120.200 0.099 0.000 2.725 118 E HA 0.000 4.350 4.350 0.000 0.000 0.291 118 E CA 0.000 56.417 56.400 0.029 0.000 0.976 118 E CB 0.000 29.708 29.700 0.013 0.000 0.812 118 E HN 0.000 nan 8.360 nan 0.000 0.440