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 3hux_1_R DATA FIRST_RESID 3 DATA SEQUENCE HLKSGRKLNR HSSHRLALYR NQAKSLLTHG RITTTVPKAK ELRGFVDHLI DATA SEQUENCE HLAKRGDLHA RRLVLRDLQD VKLVRKLFDE IAPRYRDRQG GYTRVLKLAE DATA SEQUENCE RRRGDGAPLA LVELVE 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 3 H HA 0.000 nan 4.556 nan 0.000 0.296 3 H C 0.000 175.330 175.328 0.003 0.000 0.993 3 H CA 0.000 56.049 56.048 0.002 0.000 1.023 3 H CB 0.000 29.763 29.762 0.002 0.000 1.292 4 L N -0.546 120.679 121.223 0.003 0.000 1.581 4 L HA 0.530 4.870 4.340 -0.000 0.000 0.689 4 L C 0.133 177.005 176.870 0.003 0.000 1.303 4 L CA 0.886 55.728 54.840 0.004 0.000 1.405 4 L CB -2.623 39.438 42.059 0.004 0.000 2.263 4 L HN 1.861 nan 8.230 nan 0.000 0.984 5 K N 0.312 120.714 120.400 0.003 0.000 2.457 5 K HA 1.147 5.467 4.320 -0.000 0.000 0.226 5 K C 0.669 177.270 176.600 0.001 0.000 1.114 5 K CA 0.615 56.903 56.287 0.002 0.000 1.089 5 K CB 0.730 33.230 32.500 0.001 0.000 1.739 5 K HN 2.968 nan 8.250 nan 0.000 0.473 6 S N -0.990 114.711 115.700 0.002 0.000 3.010 6 S HA 0.539 5.009 4.470 -0.000 0.000 0.262 6 S C 0.216 174.818 174.600 0.004 0.000 0.608 6 S CA -0.107 58.094 58.200 0.002 0.000 0.678 6 S CB -0.590 62.610 63.200 0.000 0.000 0.863 6 S HN 1.542 nan 8.310 nan 0.000 0.624 7 G N 0.121 108.924 108.800 0.005 0.000 2.899 7 G HA2 1.154 5.114 3.960 -0.000 0.000 0.137 7 G HA3 1.154 5.114 3.960 -0.000 0.000 0.137 7 G C -0.364 174.544 174.900 0.013 0.000 1.198 7 G CA 1.253 46.359 45.100 0.010 0.000 1.126 7 G HN 2.433 nan 8.290 nan 0.000 0.589 8 R N -1.267 119.246 120.500 0.022 0.000 4.298 8 R HA 0.733 5.073 4.340 -0.000 0.000 0.306 8 R C 0.047 176.378 176.300 0.050 0.000 0.944 8 R CA 1.178 57.297 56.100 0.033 0.000 1.258 8 R CB -1.228 29.096 30.300 0.040 0.000 1.313 8 R HN 2.233 nan 8.270 nan 0.000 0.502 9 K N -0.135 120.295 120.400 0.050 0.000 2.544 9 K HA 0.825 5.145 4.320 -0.000 0.000 0.274 9 K C 0.776 177.418 176.600 0.071 0.000 0.962 9 K CA 1.341 57.660 56.287 0.053 0.000 0.946 9 K CB -0.212 32.321 32.500 0.055 0.000 0.905 9 K HN 2.510 nan 8.250 nan 0.000 0.521 10 L N 0.827 122.067 121.223 0.028 0.000 4.058 10 L HA 0.395 4.735 4.340 -0.000 0.000 0.252 10 L C -0.232 176.600 176.870 -0.063 0.000 1.030 10 L CA -0.284 54.547 54.840 -0.015 0.000 1.351 10 L CB 0.587 42.645 42.059 -0.002 0.000 1.996 10 L HN 0.867 nan 8.230 nan 0.000 0.692 11 N N 1.409 120.043 118.700 -0.111 0.000 2.389 11 N HA 0.390 5.130 4.740 -0.000 0.000 0.260 11 N C -0.023 175.369 175.510 -0.196 0.000 1.191 11 N CA 0.088 53.066 53.050 -0.119 0.000 0.885 11 N CB 0.517 38.952 38.487 -0.088 0.000 1.162 11 N HN 0.838 nan 8.380 nan 0.000 0.512 12 R N -0.629 119.712 120.500 -0.265 0.000 2.707 12 R HA 0.236 4.576 4.340 -0.000 0.000 0.272 12 R C -0.511 175.638 176.300 -0.252 0.000 1.011 12 R CA -0.820 55.035 56.100 -0.409 0.000 0.893 12 R CB 1.072 30.837 30.300 -0.892 0.000 1.233 12 R HN 0.334 nan 8.270 nan 0.000 0.464 13 H N -0.482 118.530 119.070 -0.096 0.000 2.822 13 H HA 0.027 4.583 4.556 -0.000 0.000 0.373 13 H C 1.193 176.508 175.328 -0.021 0.000 1.223 13 H CA 0.038 56.068 56.048 -0.031 0.000 1.436 13 H CB 0.494 30.261 29.762 0.009 0.000 1.439 13 H HN 0.724 nan 8.280 nan 0.000 0.618 14 S N 1.129 116.864 115.700 0.057 0.000 2.426 14 S HA -0.387 4.083 4.470 -0.000 0.000 0.259 14 S C 2.177 176.757 174.600 -0.034 0.000 1.096 14 S CA 2.568 60.780 58.200 0.020 0.000 1.219 14 S CB -1.514 61.731 63.200 0.075 0.000 1.124 14 S HN 0.892 nan 8.310 nan 0.000 0.436 15 S N 1.771 117.471 115.700 0.002 0.000 2.345 15 S HA -0.199 4.271 4.470 -0.000 0.000 0.219 15 S C 2.007 176.539 174.600 -0.113 0.000 1.031 15 S CA 1.207 59.397 58.200 -0.017 0.000 0.984 15 S CB -1.337 61.905 63.200 0.069 0.000 0.874 15 S HN 0.712 nan 8.310 nan 0.000 0.451 16 H N 2.855 121.640 119.070 -0.476 0.000 2.292 16 H HA -0.140 4.416 4.556 -0.000 0.000 0.292 16 H C 2.369 177.466 175.328 -0.385 0.000 1.100 16 H CA 2.470 58.233 56.048 -0.476 0.000 1.238 16 H CB -0.777 28.487 29.762 -0.830 0.000 1.355 16 H HN 0.531 nan 8.280 nan 0.000 0.484 17 R N -0.158 120.155 120.500 -0.312 0.000 2.122 17 R HA -0.150 4.189 4.340 -0.000 0.000 0.236 17 R C 2.552 178.553 176.300 -0.499 0.000 1.129 17 R CA 1.892 57.717 56.100 -0.458 0.000 0.925 17 R CB -0.607 29.454 30.300 -0.398 0.000 0.850 17 R HN 0.338 nan 8.270 nan 0.000 0.431 18 L N 0.904 121.967 121.223 -0.267 0.000 1.991 18 L HA -0.255 4.085 4.340 -0.000 0.000 0.221 18 L C 2.408 179.210 176.870 -0.114 0.000 1.079 18 L CA 2.481 57.260 54.840 -0.101 0.000 0.778 18 L CB -1.645 40.430 42.059 0.026 0.000 0.893 18 L HN 0.472 nan 8.230 nan 0.000 0.437 19 A N -0.398 122.369 122.820 -0.088 0.000 1.884 19 A HA -0.298 4.021 4.320 -0.000 0.000 0.219 19 A C 2.296 179.822 177.584 -0.097 0.000 1.197 19 A CA 2.225 54.224 52.037 -0.063 0.000 0.637 19 A CB -1.140 17.822 19.000 -0.065 0.000 0.827 19 A HN 0.525 nan 8.150 nan 0.000 0.450 20 L N -0.956 120.186 121.223 -0.135 0.000 2.010 20 L HA -0.279 4.061 4.340 -0.000 0.000 0.219 20 L C 2.382 179.159 176.870 -0.154 0.000 1.077 20 L CA 2.429 57.175 54.840 -0.157 0.000 0.773 20 L CB -1.044 40.856 42.059 -0.266 0.000 0.892 20 L HN 0.576 nan 8.230 nan 0.000 0.436 21 Y N -0.629 119.512 120.300 -0.265 0.000 2.128 21 Y HA -0.316 4.234 4.550 -0.000 0.000 0.284 21 Y C 2.756 178.285 175.900 -0.617 0.000 1.154 21 Y CA 1.328 59.098 58.100 -0.551 0.000 1.149 21 Y CB -0.276 37.671 38.460 -0.855 0.000 0.976 21 Y HN 0.212 nan 8.280 nan 0.000 0.505 22 R N 0.357 120.703 120.500 -0.257 0.000 2.083 22 R HA -0.182 4.158 4.340 -0.000 0.000 0.237 22 R C 1.731 178.025 176.300 -0.010 0.000 1.137 22 R CA 1.929 57.988 56.100 -0.069 0.000 0.951 22 R CB -0.580 29.750 30.300 0.050 0.000 0.851 22 R HN 0.537 nan 8.270 nan 0.000 0.434 23 N N 0.224 118.911 118.700 -0.022 0.000 2.381 23 N HA -0.124 4.616 4.740 -0.000 0.000 0.182 23 N C 1.657 177.175 175.510 0.013 0.000 1.025 23 N CA 0.518 53.569 53.050 0.002 0.000 0.888 23 N CB 0.106 38.589 38.487 -0.006 0.000 0.965 23 N HN 0.312 nan 8.380 nan 0.000 0.438 24 Q N 0.434 120.233 119.800 -0.003 0.000 2.212 24 Q HA 0.072 4.412 4.340 -0.000 0.000 0.199 24 Q C 2.166 178.192 176.000 0.043 0.000 0.950 24 Q CA 0.808 56.624 55.803 0.022 0.000 0.863 24 Q CB 0.020 28.769 28.738 0.018 0.000 0.944 24 Q HN 0.391 nan 8.270 nan 0.000 0.465 25 A N 2.028 124.872 122.820 0.040 0.000 1.898 25 A HA -0.191 4.129 4.320 -0.000 0.000 0.216 25 A C 2.016 179.658 177.584 0.097 0.000 1.181 25 A CA 1.377 53.486 52.037 0.121 0.000 0.620 25 A CB -0.249 18.909 19.000 0.263 0.000 0.819 25 A HN 0.184 nan 8.150 nan 0.000 0.442 26 K N -0.041 120.403 120.400 0.073 0.000 2.057 26 K HA -0.078 4.242 4.320 -0.000 0.000 0.207 26 K C 2.257 178.871 176.600 0.023 0.000 1.049 26 K CA 1.552 57.865 56.287 0.044 0.000 0.931 26 K CB -0.249 32.269 32.500 0.030 0.000 0.714 26 K HN 0.379 nan 8.250 nan 0.000 0.440 27 S N 1.273 117.003 115.700 0.049 0.000 2.419 27 S HA -0.061 4.408 4.470 -0.000 0.000 0.233 27 S C 1.803 176.476 174.600 0.122 0.000 1.016 27 S CA 0.806 59.062 58.200 0.094 0.000 0.974 27 S CB -0.081 63.198 63.200 0.131 0.000 0.786 27 S HN 0.208 nan 8.310 nan 0.000 0.492 28 L N 0.388 121.668 121.223 0.095 0.000 2.062 28 L HA -0.004 4.336 4.340 -0.000 0.000 0.202 28 L C 1.859 178.778 176.870 0.081 0.000 1.079 28 L CA 0.799 55.699 54.840 0.101 0.000 0.755 28 L CB -0.369 41.745 42.059 0.092 0.000 0.913 28 L HN 0.250 nan 8.230 nan 0.000 0.445 29 L N -0.228 121.035 121.223 0.066 0.000 2.197 29 L HA -0.260 4.080 4.340 -0.000 0.000 0.215 29 L C 2.448 179.327 176.870 0.015 0.000 1.095 29 L CA 1.856 56.726 54.840 0.050 0.000 0.764 29 L CB -1.341 40.749 42.059 0.051 0.000 0.897 29 L HN 0.283 nan 8.230 nan 0.000 0.436 30 T N -2.462 112.072 114.554 -0.034 0.000 2.735 30 T HA -0.085 4.265 4.350 -0.000 0.000 0.256 30 T C 1.788 176.396 174.700 -0.154 0.000 1.042 30 T CA 1.134 63.148 62.100 -0.144 0.000 1.147 30 T CB -0.138 68.550 68.868 -0.300 0.000 0.865 30 T HN 0.341 nan 8.240 nan 0.000 0.421 31 H N -0.276 118.814 119.070 0.033 0.000 2.384 31 H HA 0.232 4.788 4.556 -0.000 0.000 0.300 31 H C 2.165 177.513 175.328 0.033 0.000 1.057 31 H CA 1.273 57.339 56.048 0.030 0.000 1.370 31 H CB -0.077 29.701 29.762 0.027 0.000 1.417 31 H HN 0.588 nan 8.280 nan 0.000 0.527 32 G N 0.162 109.062 108.800 0.166 0.000 2.659 32 G HA2 -0.209 3.751 3.960 -0.000 0.000 0.202 32 G HA3 -0.209 3.751 3.960 -0.000 0.000 0.202 32 G C 0.053 175.016 174.900 0.104 0.000 1.186 32 G CA -0.220 44.949 45.100 0.115 0.000 0.783 32 G HN 0.284 nan 8.290 nan 0.000 0.521 33 R N 0.280 120.840 120.500 0.099 0.000 2.561 33 R HA 0.821 5.161 4.340 -0.000 0.000 0.297 33 R C -0.673 175.661 176.300 0.058 0.000 0.969 33 R CA -0.513 55.627 56.100 0.067 0.000 0.879 33 R CB 1.584 31.910 30.300 0.043 0.000 1.178 33 R HN 0.253 nan 8.270 nan 0.000 0.445 34 I N 1.044 121.644 120.570 0.051 0.000 2.689 34 I HA 0.442 4.612 4.170 -0.000 0.000 0.299 34 I C -0.289 175.842 176.117 0.024 0.000 1.059 34 I CA -0.549 60.775 61.300 0.040 0.000 1.055 34 I CB 2.578 40.617 38.000 0.065 0.000 1.243 34 I HN 0.467 nan 8.210 nan 0.000 0.425 35 T N 3.833 118.394 114.554 0.010 0.000 2.786 35 T HA 0.602 4.952 4.350 -0.000 0.000 0.283 35 T C -0.054 174.652 174.700 0.011 0.000 0.992 35 T CA -0.220 61.884 62.100 0.008 0.000 0.954 35 T CB 1.565 70.431 68.868 -0.002 0.000 0.934 35 T HN 0.773 nan 8.240 nan 0.000 0.440 36 T N 1.111 115.674 114.554 0.015 0.000 2.618 36 T HA 0.647 4.997 4.350 -0.000 0.000 0.293 36 T C -0.506 174.202 174.700 0.013 0.000 1.093 36 T CA -0.451 61.658 62.100 0.015 0.000 1.061 36 T CB 1.098 69.980 68.868 0.023 0.000 1.498 36 T HN 0.676 nan 8.240 nan 0.000 0.494 37 T N 0.276 114.838 114.554 0.013 0.000 2.910 37 T HA 0.394 4.744 4.350 -0.000 0.000 0.293 37 T C 1.594 176.303 174.700 0.014 0.000 1.015 37 T CA -0.289 61.818 62.100 0.011 0.000 1.094 37 T CB 0.887 69.759 68.868 0.007 0.000 0.968 37 T HN 0.329 nan 8.240 nan 0.000 0.521 38 V N 3.839 123.760 119.914 0.011 0.000 2.313 38 V HA -0.117 4.003 4.120 -0.000 0.000 0.253 38 V C -0.603 175.500 176.094 0.016 0.000 1.070 38 V CA 2.192 64.499 62.300 0.012 0.000 1.057 38 V CB -1.176 30.652 31.823 0.008 0.000 0.653 38 V HN 0.822 nan 8.190 nan 0.000 0.450 39 P HA -0.073 nan 4.420 nan 0.000 0.214 39 P C 1.656 178.979 177.300 0.038 0.000 1.162 39 P CA 1.178 64.291 63.100 0.022 0.000 0.871 39 P CB -0.069 31.640 31.700 0.015 0.000 0.783 40 K N -0.404 120.019 120.400 0.039 0.000 2.211 40 K HA -0.103 4.217 4.320 -0.000 0.000 0.204 40 K C 1.998 178.639 176.600 0.069 0.000 1.047 40 K CA 1.439 57.765 56.287 0.065 0.000 0.935 40 K CB -0.517 32.006 32.500 0.039 0.000 0.728 40 K HN 0.047 nan 8.250 nan 0.000 0.452 41 A N 1.668 124.513 122.820 0.043 0.000 1.840 41 A HA -0.146 4.174 4.320 -0.000 0.000 0.214 41 A C 1.774 179.374 177.584 0.027 0.000 1.198 41 A CA 1.229 53.287 52.037 0.035 0.000 0.608 41 A CB -0.327 18.689 19.000 0.027 0.000 0.839 41 A HN 0.125 nan 8.150 nan 0.000 0.443 42 K N -0.769 119.644 120.400 0.022 0.000 2.207 42 K HA -0.268 4.052 4.320 -0.000 0.000 0.208 42 K C 1.898 178.500 176.600 0.003 0.000 1.046 42 K CA 1.939 58.234 56.287 0.012 0.000 0.929 42 K CB -0.073 32.434 32.500 0.013 0.000 0.720 42 K HN 0.468 nan 8.250 nan 0.000 0.463 43 E N 0.582 120.787 120.200 0.009 0.000 2.140 43 E HA 0.003 4.353 4.350 -0.000 0.000 0.191 43 E C 1.668 178.190 176.600 -0.130 0.000 0.973 43 E CA 0.111 56.485 56.400 -0.044 0.000 0.829 43 E CB -0.058 29.660 29.700 0.030 0.000 0.781 43 E HN 0.084 nan 8.360 nan 0.000 0.466 44 L N 1.636 122.822 121.223 -0.062 0.000 2.081 44 L HA -0.233 4.107 4.340 -0.000 0.000 0.212 44 L C 2.105 178.984 176.870 0.015 0.000 1.080 44 L CA 2.134 56.943 54.840 -0.052 0.000 0.754 44 L CB -0.547 41.524 42.059 0.019 0.000 0.893 44 L HN 0.233 nan 8.230 nan 0.000 0.433 45 R N -0.562 119.948 120.500 0.017 0.000 2.080 45 R HA -0.125 4.215 4.340 -0.000 0.000 0.236 45 R C 2.214 178.540 176.300 0.044 0.000 1.137 45 R CA 1.486 57.608 56.100 0.036 0.000 0.943 45 R CB -1.520 28.791 30.300 0.017 0.000 0.846 45 R HN 0.322 nan 8.270 nan 0.000 0.431 46 G N 0.313 109.120 108.800 0.012 0.000 2.462 46 G HA2 -0.285 3.675 3.960 -0.000 0.000 0.220 46 G HA3 -0.285 3.675 3.960 -0.000 0.000 0.220 46 G C 1.076 176.003 174.900 0.046 0.000 1.121 46 G CA 0.626 45.730 45.100 0.006 0.000 0.758 46 G HN 0.340 nan 8.290 nan 0.000 0.559 47 F N 0.782 120.665 119.950 -0.110 0.000 2.044 47 F HA 0.022 4.549 4.527 -0.000 0.000 0.287 47 F C 2.756 178.559 175.800 0.005 0.000 1.155 47 F CA 1.431 59.384 58.000 -0.077 0.000 1.152 47 F CB -0.563 38.325 39.000 -0.186 0.000 1.013 47 F HN -0.022 nan 8.300 nan 0.000 0.478 48 V N 1.193 121.310 119.914 0.337 0.000 2.233 48 V HA -0.459 3.661 4.120 -0.000 0.000 0.256 48 V C 2.150 178.262 176.094 0.030 0.000 1.069 48 V CA 2.333 64.738 62.300 0.176 0.000 1.054 48 V CB -1.014 30.896 31.823 0.145 0.000 0.664 48 V HN 0.427 nan 8.190 nan 0.000 0.453 49 D N -0.826 119.611 120.400 0.062 0.000 2.204 49 D HA -0.277 4.363 4.640 -0.000 0.000 0.189 49 D C 2.048 178.352 176.300 0.006 0.000 1.006 49 D CA 2.281 56.338 54.000 0.095 0.000 0.855 49 D CB -0.620 40.283 40.800 0.172 0.000 0.946 49 D HN 0.771 nan 8.370 nan 0.000 0.448 50 H N -0.244 118.779 119.070 -0.080 0.000 2.466 50 H HA -0.125 4.431 4.556 -0.000 0.000 0.297 50 H C 1.892 177.127 175.328 -0.156 0.000 1.113 50 H CA 1.225 57.199 56.048 -0.122 0.000 1.273 50 H CB -0.334 29.317 29.762 -0.184 0.000 1.371 50 H HN 0.074 nan 8.280 nan 0.000 0.528 51 L N -0.200 120.789 121.223 -0.390 0.000 2.102 51 L HA -0.059 4.281 4.340 -0.000 0.000 0.202 51 L C 2.303 178.954 176.870 -0.364 0.000 1.076 51 L CA 0.715 55.304 54.840 -0.419 0.000 0.761 51 L CB -0.511 41.401 42.059 -0.245 0.000 0.921 51 L HN 0.303 nan 8.230 nan 0.000 0.444 52 I N -0.436 119.921 120.570 -0.354 0.000 2.091 52 I HA -0.386 3.784 4.170 -0.000 0.000 0.239 52 I C 2.357 178.099 176.117 -0.625 0.000 1.061 52 I CA 1.765 62.773 61.300 -0.486 0.000 1.317 52 I CB -1.603 35.971 38.000 -0.710 0.000 1.031 52 I HN 0.446 nan 8.210 nan 0.000 0.401 53 H N 0.886 119.448 119.070 -0.847 0.000 2.570 53 H HA -0.089 4.467 4.556 -0.000 0.000 0.280 53 H C 1.726 176.842 175.328 -0.353 0.000 1.038 53 H CA 0.560 56.263 56.048 -0.575 0.000 1.186 53 H CB 0.245 29.865 29.762 -0.236 0.000 1.339 53 H HN 0.202 nan 8.280 nan 0.000 0.615 54 L N -0.211 120.776 121.223 -0.392 0.000 2.425 54 L HA 0.246 4.586 4.340 -0.000 0.000 0.215 54 L C 2.469 179.072 176.870 -0.444 0.000 1.065 54 L CA 1.182 55.814 54.840 -0.346 0.000 0.842 54 L CB -0.398 41.447 42.059 -0.357 0.000 1.033 54 L HN 0.211 nan 8.230 nan 0.000 0.474 55 A N -1.077 121.316 122.820 -0.713 0.000 2.119 55 A HA -0.124 4.196 4.320 -0.000 0.000 0.216 55 A C 2.168 179.305 177.584 -0.746 0.000 1.152 55 A CA 1.099 52.308 52.037 -1.380 0.000 0.708 55 A CB -0.323 17.771 19.000 -1.509 0.000 0.805 55 A HN 0.291 nan 8.150 nan 0.000 0.460 56 K N 0.285 120.370 120.400 -0.526 0.000 2.113 56 K HA -0.085 4.235 4.320 -0.000 0.000 0.208 56 K C 0.851 177.273 176.600 -0.296 0.000 1.047 56 K CA 1.070 57.132 56.287 -0.374 0.000 0.928 56 K CB -0.153 32.052 32.500 -0.493 0.000 0.716 56 K HN 0.447 nan 8.250 nan 0.000 0.446 57 R N -1.245 119.073 120.500 -0.303 0.000 2.357 57 R HA 0.212 4.552 4.340 -0.000 0.000 0.296 57 R C 0.871 177.131 176.300 -0.068 0.000 1.052 57 R CA 0.204 56.216 56.100 -0.147 0.000 0.988 57 R CB 1.441 31.679 30.300 -0.102 0.000 1.025 57 R HN 0.346 nan 8.270 nan 0.000 0.469 58 G N 1.956 110.775 108.800 0.031 0.000 2.796 58 G HA2 -0.105 3.855 3.960 -0.000 0.000 0.210 58 G HA3 -0.105 3.855 3.960 -0.000 0.000 0.210 58 G C -0.128 174.905 174.900 0.222 0.000 1.146 58 G CA -0.283 44.922 45.100 0.174 0.000 0.779 58 G HN 0.740 nan 8.290 nan 0.000 0.535 59 D N 0.427 120.908 120.400 0.135 0.000 2.567 59 D HA -0.158 4.482 4.640 -0.000 0.000 0.228 59 D C 1.576 177.942 176.300 0.110 0.000 1.185 59 D CA -0.303 53.763 54.000 0.111 0.000 0.874 59 D CB 0.861 41.725 40.800 0.107 0.000 1.219 59 D HN 0.056 nan 8.370 nan 0.000 0.494 60 L N 0.375 121.636 121.223 0.064 0.000 2.017 60 L HA -0.273 4.067 4.340 -0.000 0.000 0.208 60 L C 2.366 179.275 176.870 0.064 0.000 1.073 60 L CA 1.667 56.517 54.840 0.017 0.000 0.745 60 L CB -0.430 41.637 42.059 0.014 0.000 0.894 60 L HN 0.555 nan 8.230 nan 0.000 0.432 61 H N 0.106 119.177 119.070 0.002 0.000 2.325 61 H HA -0.255 4.301 4.556 -0.000 0.000 0.293 61 H C 2.026 177.371 175.328 0.028 0.000 1.106 61 H CA 2.104 58.159 56.048 0.011 0.000 1.247 61 H CB -0.229 29.544 29.762 0.018 0.000 1.359 61 H HN 0.502 nan 8.280 nan 0.000 0.488 62 A N 0.745 123.600 122.820 0.057 0.000 1.845 62 A HA -0.193 4.127 4.320 -0.000 0.000 0.215 62 A C 2.489 180.136 177.584 0.105 0.000 1.195 62 A CA 1.770 53.839 52.037 0.054 0.000 0.616 62 A CB -0.860 18.244 19.000 0.173 0.000 0.832 62 A HN 0.527 nan 8.150 nan 0.000 0.443 63 R N -0.428 120.095 120.500 0.038 0.000 2.154 63 R HA -0.189 4.151 4.340 -0.000 0.000 0.248 63 R C 2.214 178.391 176.300 -0.205 0.000 1.155 63 R CA 1.872 57.726 56.100 -0.411 0.000 0.979 63 R CB -0.229 29.622 30.300 -0.749 0.000 0.869 63 R HN 0.543 nan 8.270 nan 0.000 0.452 64 R N -0.546 119.882 120.500 -0.120 0.000 2.127 64 R HA -0.013 4.327 4.340 -0.000 0.000 0.217 64 R C 2.114 178.364 176.300 -0.083 0.000 1.074 64 R CA 0.550 56.597 56.100 -0.087 0.000 0.991 64 R CB -0.035 30.239 30.300 -0.043 0.000 0.895 64 R HN 0.136 nan 8.270 nan 0.000 0.450 65 L N -0.070 121.078 121.223 -0.126 0.000 2.044 65 L HA -0.109 4.231 4.340 -0.000 0.000 0.205 65 L C 2.158 178.987 176.870 -0.070 0.000 1.075 65 L CA 1.388 56.152 54.840 -0.126 0.000 0.747 65 L CB -0.470 41.469 42.059 -0.201 0.000 0.903 65 L HN -0.076 nan 8.230 nan 0.000 0.435 66 V N -0.736 119.153 119.914 -0.042 0.000 2.594 66 V HA -0.209 3.911 4.120 -0.000 0.000 0.253 66 V C 2.184 178.284 176.094 0.010 0.000 1.069 66 V CA 0.889 63.181 62.300 -0.012 0.000 1.082 66 V CB -0.377 31.512 31.823 0.110 0.000 0.680 66 V HN 0.289 nan 8.190 nan 0.000 0.469 67 L N -0.453 120.762 121.223 -0.013 0.000 2.478 67 L HA 0.071 4.411 4.340 -0.000 0.000 0.223 67 L C 2.295 179.168 176.870 0.006 0.000 1.140 67 L CA 1.404 56.237 54.840 -0.013 0.000 0.842 67 L CB -0.716 41.314 42.059 -0.048 0.000 0.953 67 L HN 0.189 nan 8.230 nan 0.000 0.452 68 R N -0.819 119.685 120.500 0.007 0.000 2.062 68 R HA -0.092 4.248 4.340 -0.000 0.000 0.229 68 R C 1.626 177.964 176.300 0.064 0.000 1.128 68 R CA 1.521 57.637 56.100 0.027 0.000 0.960 68 R CB -0.103 30.210 30.300 0.022 0.000 0.855 68 R HN 0.326 nan 8.270 nan 0.000 0.432 69 D N 0.329 120.780 120.400 0.085 0.000 2.107 69 D HA 0.013 4.653 4.640 -0.000 0.000 0.204 69 D C 0.990 177.386 176.300 0.160 0.000 0.978 69 D CA 0.767 54.874 54.000 0.179 0.000 0.852 69 D CB -0.147 40.807 40.800 0.257 0.000 1.008 69 D HN -0.000 nan 8.370 nan 0.000 0.458 70 L N 0.116 121.415 121.223 0.127 0.000 2.475 70 L HA 0.140 4.480 4.340 -0.000 0.000 0.250 70 L C 1.018 177.924 176.870 0.061 0.000 1.224 70 L CA 0.134 55.034 54.840 0.099 0.000 0.821 70 L CB 0.362 42.471 42.059 0.083 0.000 1.141 70 L HN -0.040 nan 8.230 nan 0.000 0.494 71 Q N -0.889 118.936 119.800 0.041 0.000 2.040 71 Q HA 0.081 4.421 4.340 -0.000 0.000 0.212 71 Q C -0.675 175.330 176.000 0.009 0.000 0.766 71 Q CA -0.093 55.724 55.803 0.023 0.000 0.967 71 Q CB 0.633 29.386 28.738 0.025 0.000 1.202 71 Q HN 0.501 nan 8.270 nan 0.000 0.446 72 D N 0.426 120.832 120.400 0.010 0.000 2.365 72 D HA 0.063 4.703 4.640 -0.000 0.000 0.237 72 D C 1.147 177.441 176.300 -0.009 0.000 1.190 72 D CA 0.012 54.012 54.000 0.000 0.000 0.867 72 D CB 1.326 42.126 40.800 0.001 0.000 1.050 72 D HN 0.032 nan 8.370 nan 0.000 0.491 73 V N 4.616 124.519 119.914 -0.019 0.000 2.324 73 V HA -0.293 3.827 4.120 -0.000 0.000 0.250 73 V C 2.391 178.467 176.094 -0.030 0.000 1.060 73 V CA 1.633 63.913 62.300 -0.034 0.000 1.042 73 V CB -0.523 31.279 31.823 -0.035 0.000 0.650 73 V HN 0.419 nan 8.190 nan 0.000 0.450 74 K N -0.034 120.355 120.400 -0.018 0.000 2.025 74 K HA -0.063 4.257 4.320 -0.000 0.000 0.207 74 K C 2.064 178.663 176.600 -0.003 0.000 1.049 74 K CA 1.121 57.401 56.287 -0.012 0.000 0.933 74 K CB -0.734 31.759 32.500 -0.011 0.000 0.714 74 K HN 0.297 nan 8.250 nan 0.000 0.438 75 L N 0.669 121.892 121.223 -0.000 0.000 2.127 75 L HA -0.153 4.187 4.340 -0.000 0.000 0.211 75 L C 1.756 178.647 176.870 0.035 0.000 1.089 75 L CA 1.664 56.510 54.840 0.010 0.000 0.757 75 L CB -0.544 41.519 42.059 0.006 0.000 0.899 75 L HN 0.039 nan 8.230 nan 0.000 0.434 76 V N -0.077 119.856 119.914 0.032 0.000 2.323 76 V HA -0.217 3.903 4.120 -0.000 0.000 0.244 76 V C 2.721 178.871 176.094 0.092 0.000 1.041 76 V CA 1.524 63.866 62.300 0.070 0.000 1.025 76 V CB -0.655 31.163 31.823 -0.009 0.000 0.656 76 V HN 0.422 nan 8.190 nan 0.000 0.451 77 R N 0.109 120.620 120.500 0.018 0.000 2.133 77 R HA -0.261 4.079 4.340 -0.000 0.000 0.247 77 R C 2.450 178.793 176.300 0.073 0.000 1.151 77 R CA 2.115 58.230 56.100 0.025 0.000 0.971 77 R CB -0.302 29.994 30.300 -0.006 0.000 0.866 77 R HN 0.520 nan 8.270 nan 0.000 0.447 78 K N 0.773 121.208 120.400 0.057 0.000 2.026 78 K HA -0.157 4.163 4.320 -0.000 0.000 0.208 78 K C 2.132 178.776 176.600 0.073 0.000 1.048 78 K CA 1.207 57.523 56.287 0.050 0.000 0.929 78 K CB -0.202 32.316 32.500 0.030 0.000 0.713 78 K HN 0.172 nan 8.250 nan 0.000 0.439 79 L N 0.309 121.595 121.223 0.105 0.000 1.943 79 L HA -0.211 4.128 4.340 -0.000 0.000 0.215 79 L C 2.323 179.248 176.870 0.091 0.000 1.074 79 L CA 1.673 56.571 54.840 0.098 0.000 0.759 79 L CB -0.445 41.696 42.059 0.136 0.000 0.888 79 L HN 0.186 nan 8.230 nan 0.000 0.433 80 F N 0.842 120.773 119.950 -0.032 0.000 2.087 80 F HA -0.278 4.250 4.527 0.000 0.000 0.299 80 F C 1.438 177.220 175.800 -0.030 0.000 1.100 80 F CA 1.678 59.656 58.000 -0.037 0.000 1.226 80 F CB -0.404 38.573 39.000 -0.039 0.000 0.983 80 F HN 0.372 nan 8.300 nan 0.000 0.479 81 D N -0.893 119.599 120.400 0.154 0.000 2.863 81 D HA 0.174 4.814 4.640 -0.000 0.000 0.323 81 D C 0.571 176.890 176.300 0.031 0.000 1.286 81 D CA 0.163 54.205 54.000 0.069 0.000 0.921 81 D CB 0.848 41.688 40.800 0.066 0.000 1.024 81 D HN 0.569 nan 8.370 nan 0.000 0.505 82 E N -0.133 120.072 120.200 0.007 0.000 1.555 82 E HA -0.081 4.269 4.350 -0.000 0.000 0.232 82 E C 0.450 177.031 176.600 -0.032 0.000 1.063 82 E CA -0.103 56.291 56.400 -0.009 0.000 1.393 82 E CB -0.398 29.306 29.700 0.008 0.000 4.318 82 E HN 0.112 nan 8.360 nan 0.000 0.821 83 I N 1.851 122.412 120.570 -0.015 0.000 2.490 83 I HA 0.145 4.314 4.170 -0.000 0.000 0.234 83 I C 2.646 178.743 176.117 -0.034 0.000 1.066 83 I CA 0.949 62.244 61.300 -0.009 0.000 1.405 83 I CB -0.642 37.390 38.000 0.053 0.000 1.191 83 I HN 0.249 nan 8.210 nan 0.000 0.433 84 A N 2.004 124.807 122.820 -0.029 0.000 1.906 84 A HA -0.232 4.088 4.320 -0.000 0.000 0.222 84 A C 0.100 177.653 177.584 -0.052 0.000 1.282 84 A CA 2.714 54.717 52.037 -0.057 0.000 0.675 84 A CB -2.401 16.443 19.000 -0.260 0.000 0.838 84 A HN 0.305 nan 8.150 nan 0.000 0.469 85 P HA -0.198 nan 4.420 nan 0.000 0.218 85 P C 1.066 178.288 177.300 -0.129 0.000 1.152 85 P CA 1.565 64.616 63.100 -0.081 0.000 0.857 85 P CB -0.210 31.452 31.700 -0.064 0.000 0.787 86 R N -2.321 118.024 120.500 -0.259 0.000 2.357 86 R HA -0.050 4.290 4.340 -0.000 0.000 0.202 86 R C 0.689 176.638 176.300 -0.585 0.000 1.047 86 R CA 0.832 56.671 56.100 -0.436 0.000 1.034 86 R CB -0.360 29.579 30.300 -0.602 0.000 0.875 86 R HN 0.387 nan 8.270 nan 0.000 0.473 87 Y N -1.261 119.063 120.300 0.040 0.000 2.499 87 Y HA 0.191 4.741 4.550 -0.000 0.000 0.253 87 Y C 1.905 177.864 175.900 0.099 0.000 1.105 87 Y CA -0.968 57.201 58.100 0.115 0.000 1.240 87 Y CB -0.041 38.564 38.460 0.242 0.000 1.289 87 Y HN -0.135 nan 8.280 nan 0.000 0.534 88 R N 1.264 121.841 120.500 0.128 0.000 2.190 88 R HA -0.277 4.063 4.340 -0.000 0.000 0.255 88 R C 0.236 176.595 176.300 0.099 0.000 1.143 88 R CA 2.666 58.815 56.100 0.081 0.000 0.965 88 R CB -0.402 29.913 30.300 0.025 0.000 0.889 88 R HN 0.334 nan 8.270 nan 0.000 0.448 89 D N -0.599 119.856 120.400 0.091 0.000 2.349 89 D HA 0.051 4.691 4.640 -0.000 0.000 0.224 89 D C 0.518 176.872 176.300 0.090 0.000 1.029 89 D CA 0.213 54.258 54.000 0.075 0.000 0.879 89 D CB 0.157 40.984 40.800 0.046 0.000 0.906 89 D HN 0.116 nan 8.370 nan 0.000 0.528 90 R N 0.834 121.423 120.500 0.148 0.000 2.573 90 R HA 0.347 4.687 4.340 -0.000 0.000 0.272 90 R C -0.635 175.701 176.300 0.059 0.000 1.009 90 R CA -0.447 55.708 56.100 0.092 0.000 1.059 90 R CB 0.835 31.215 30.300 0.133 0.000 1.112 90 R HN -0.033 nan 8.270 nan 0.000 0.517 91 Q N 2.084 121.849 119.800 -0.058 0.000 2.616 91 Q HA 0.292 4.632 4.340 -0.000 0.000 0.250 91 Q C -1.133 174.739 176.000 -0.212 0.000 0.991 91 Q CA -0.036 55.741 55.803 -0.044 0.000 0.707 91 Q CB 1.454 30.193 28.738 0.002 0.000 1.247 91 Q HN 1.005 nan 8.270 nan 0.000 0.491 92 G N 0.862 109.401 108.800 -0.436 0.000 2.733 92 G HA2 0.030 3.990 3.960 -0.000 0.000 0.686 92 G HA3 0.030 3.990 3.960 -0.000 0.000 0.686 92 G C 0.380 174.872 174.900 -0.680 0.000 1.373 92 G CA -0.158 44.627 45.100 -0.525 0.000 0.838 92 G HN 1.340 nan 8.290 nan 0.000 0.588 93 G N -0.553 107.939 108.800 -0.514 0.000 2.291 93 G HA2 -0.108 3.852 3.960 -0.000 0.000 0.271 93 G HA3 -0.108 3.852 3.960 -0.000 0.000 0.271 93 G C 0.725 175.373 174.900 -0.421 0.000 1.099 93 G CA 0.966 45.859 45.100 -0.344 0.000 0.919 93 G HN 1.723 nan 8.290 nan 0.000 0.496 94 Y N -0.340 119.818 120.300 -0.236 0.000 2.352 94 Y HA 0.222 4.772 4.550 0.000 0.000 0.292 94 Y C 2.118 177.868 175.900 -0.251 0.000 1.136 94 Y CA 1.593 59.419 58.100 -0.457 0.000 1.227 94 Y CB 0.272 38.321 38.460 -0.684 0.000 0.991 94 Y HN 0.416 nan 8.280 nan 0.000 0.545 95 T N 0.246 114.800 114.554 -0.001 0.000 2.916 95 T HA 0.604 4.954 4.350 -0.000 0.000 0.292 95 T C -0.830 173.879 174.700 0.015 0.000 1.055 95 T CA -1.001 61.118 62.100 0.031 0.000 1.009 95 T CB 1.318 70.217 68.868 0.051 0.000 1.118 95 T HN 0.274 nan 8.240 nan 0.000 0.497 96 R N 0.977 121.495 120.500 0.029 0.000 2.888 96 R HA 0.884 5.224 4.340 -0.000 0.000 0.266 96 R C -1.929 174.384 176.300 0.022 0.000 1.020 96 R CA -0.807 55.304 56.100 0.019 0.000 0.963 96 R CB 1.465 31.777 30.300 0.020 0.000 1.197 96 R HN 0.394 nan 8.270 nan 0.000 0.481 97 V N 2.504 122.427 119.914 0.015 0.000 2.638 97 V HA 0.460 4.580 4.120 -0.000 0.000 0.306 97 V C -0.726 175.375 176.094 0.012 0.000 1.052 97 V CA -0.756 61.553 62.300 0.015 0.000 0.885 97 V CB 1.829 33.659 31.823 0.013 0.000 0.999 97 V HN 0.588 nan 8.190 nan 0.000 0.424 98 L N 4.054 125.285 121.223 0.013 0.000 2.386 98 L HA 0.577 4.917 4.340 -0.000 0.000 0.271 98 L C -0.216 176.660 176.870 0.009 0.000 0.993 98 L CA -0.837 54.009 54.840 0.010 0.000 0.819 98 L CB 2.472 44.538 42.059 0.011 0.000 1.294 98 L HN 0.525 nan 8.230 nan 0.000 0.414 99 K N 3.213 123.617 120.400 0.007 0.000 2.316 99 K HA 0.344 4.664 4.320 -0.000 0.000 0.289 99 K C -0.532 176.071 176.600 0.005 0.000 1.070 99 K CA -0.574 55.717 56.287 0.006 0.000 0.928 99 K CB 0.795 33.297 32.500 0.004 0.000 1.039 99 K HN 0.250 nan 8.250 nan 0.000 0.480 100 L N 2.136 123.362 121.223 0.005 0.000 2.468 100 L HA 0.387 4.727 4.340 -0.000 0.000 0.254 100 L C 0.579 177.451 176.870 0.003 0.000 1.171 100 L CA -0.048 54.795 54.840 0.004 0.000 0.809 100 L CB 0.814 42.875 42.059 0.004 0.000 1.155 100 L HN 0.703 nan 8.230 nan 0.000 0.473 101 A N 0.858 123.679 122.820 0.002 0.000 2.320 101 A HA 0.605 4.925 4.320 -0.000 0.000 0.334 101 A C -0.535 177.050 177.584 0.001 0.000 1.147 101 A CA -0.328 51.710 52.037 0.002 0.000 0.820 101 A CB 0.553 19.554 19.000 0.002 0.000 1.218 101 A HN 0.794 nan 8.150 nan 0.000 0.482 102 E N 0.111 120.311 120.200 0.001 0.000 7.439 102 E HA -0.123 4.227 4.350 -0.000 0.000 0.300 102 E C -0.148 176.452 176.600 0.001 0.000 0.813 102 E CA 0.466 56.866 56.400 0.001 0.000 1.419 102 E CB -0.261 29.439 29.700 0.000 0.000 0.921 102 E HN 0.850 nan 8.360 nan 0.000 0.266 103 R N 2.421 122.922 120.500 0.001 0.000 2.584 103 R HA 0.545 4.885 4.340 -0.000 0.000 0.253 103 R C 0.287 176.587 176.300 0.000 0.000 1.251 103 R CA -0.776 55.325 56.100 0.001 0.000 1.129 103 R CB 0.343 30.643 30.300 0.001 0.000 1.239 103 R HN 0.257 nan 8.270 nan 0.000 0.595 104 R N 0.519 121.019 120.500 0.000 0.000 2.265 104 R HA 0.107 4.447 4.340 -0.000 0.000 0.314 104 R C -0.238 176.062 176.300 0.000 0.000 1.053 104 R CA -0.069 56.031 56.100 0.000 0.000 0.931 104 R CB 0.725 31.026 30.300 0.000 0.000 1.024 104 R HN 0.397 nan 8.270 nan 0.000 0.457 105 R N 2.826 123.326 120.500 -0.000 0.000 3.268 105 R HA 0.203 4.543 4.340 -0.000 0.000 0.217 105 R C 0.423 176.723 176.300 0.000 0.000 1.568 105 R CA 0.350 56.450 56.100 -0.000 0.000 1.322 105 R CB 0.604 30.904 30.300 -0.000 0.000 1.280 105 R HN 0.953 nan 8.270 nan 0.000 0.667 106 G N 1.089 109.889 108.800 0.000 0.000 4.397 106 G HA2 -0.132 3.828 3.960 -0.000 0.000 0.149 106 G HA3 -0.132 3.828 3.960 -0.000 0.000 0.149 106 G C 0.042 174.942 174.900 0.001 0.000 0.854 106 G CA 0.020 45.120 45.100 0.001 0.000 0.842 106 G HN 0.562 nan 8.290 nan 0.000 0.432 107 D N -1.108 119.292 120.400 0.000 0.000 2.817 107 D HA 0.196 4.836 4.640 -0.000 0.000 0.316 107 D C 1.224 177.524 176.300 -0.000 0.000 1.565 107 D CA 0.631 54.631 54.000 0.000 0.000 0.901 107 D CB -0.889 39.911 40.800 0.000 0.000 1.520 107 D HN 1.134 nan 8.370 nan 0.000 0.404 108 G N 0.712 109.512 108.800 0.000 0.000 2.451 108 G HA2 0.025 3.985 3.960 -0.000 0.000 0.296 108 G HA3 0.025 3.985 3.960 -0.000 0.000 0.296 108 G C 0.510 175.410 174.900 0.000 0.000 0.922 108 G CA 0.447 45.547 45.100 0.000 0.000 1.074 108 G HN 0.997 nan 8.290 nan 0.000 0.509 109 A N 1.097 123.917 122.820 0.000 0.000 2.290 109 A HA 0.802 5.122 4.320 -0.000 0.000 0.310 109 A C -1.175 176.409 177.584 0.001 0.000 1.202 109 A CA -1.519 50.518 52.037 0.000 0.000 0.837 109 A CB 1.249 20.249 19.000 -0.000 0.000 1.139 109 A HN 0.297 nan 8.150 nan 0.000 0.509 110 P HA 0.188 nan 4.420 nan 0.000 0.268 110 P C -0.913 176.389 177.300 0.003 0.000 1.205 110 P CA 0.024 63.125 63.100 0.002 0.000 0.771 110 P CB 0.794 32.495 31.700 0.002 0.000 0.858 111 L N 1.965 123.190 121.223 0.004 0.000 2.334 111 L HA 0.694 5.034 4.340 -0.000 0.000 0.276 111 L C 0.500 177.373 176.870 0.006 0.000 1.014 111 L CA -0.847 53.995 54.840 0.005 0.000 0.815 111 L CB 1.352 43.413 42.059 0.003 0.000 1.268 111 L HN 0.479 nan 8.230 nan 0.000 0.428 112 A N 3.352 126.177 122.820 0.009 0.000 2.384 112 A HA 0.820 5.140 4.320 -0.000 0.000 0.312 112 A C -1.191 176.401 177.584 0.013 0.000 1.113 112 A CA -0.561 51.483 52.037 0.011 0.000 0.779 112 A CB 1.992 21.000 19.000 0.013 0.000 1.307 112 A HN 0.697 nan 8.150 nan 0.000 0.436 113 L N 1.864 123.096 121.223 0.014 0.000 2.325 113 L HA 0.792 5.132 4.340 -0.000 0.000 0.281 113 L C -1.630 175.254 176.870 0.023 0.000 1.004 113 L CA -0.632 54.218 54.840 0.017 0.000 0.823 113 L CB 1.653 43.721 42.059 0.014 0.000 1.236 113 L HN 0.412 nan 8.230 nan 0.000 0.415 114 V N 4.843 124.775 119.914 0.030 0.000 2.417 114 V HA 0.544 4.664 4.120 -0.000 0.000 0.291 114 V C -0.361 175.762 176.094 0.048 0.000 1.024 114 V CA -0.419 61.903 62.300 0.038 0.000 0.861 114 V CB 1.449 33.297 31.823 0.042 0.000 0.985 114 V HN 0.913 nan 8.190 nan 0.000 0.436 115 E N 4.774 125.005 120.200 0.052 0.000 2.340 115 E HA 0.625 4.975 4.350 -0.000 0.000 0.273 115 E C -1.425 175.223 176.600 0.081 0.000 0.891 115 E CA -1.037 55.402 56.400 0.065 0.000 0.757 115 E CB 2.272 32.006 29.700 0.057 0.000 1.231 115 E HN 0.457 nan 8.360 nan 0.000 0.439 116 L N 2.480 123.766 121.223 0.105 0.000 2.453 116 L HA 0.130 4.470 4.340 -0.000 0.000 0.272 116 L C 0.274 177.245 176.870 0.169 0.000 1.182 116 L CA -0.477 54.452 54.840 0.149 0.000 0.858 116 L CB 0.919 43.094 42.059 0.193 0.000 1.120 116 L HN 0.467 nan 8.230 nan 0.000 0.474 117 V N 2.914 122.945 119.914 0.194 0.000 3.432 117 V HA 0.178 4.298 4.120 -0.000 0.000 0.304 117 V C 0.176 176.413 176.094 0.238 0.000 1.107 117 V CA 0.234 62.646 62.300 0.186 0.000 1.153 117 V CB 1.223 33.137 31.823 0.153 0.000 1.072 117 V HN 0.950 nan 8.190 nan 0.000 0.485 118 E N 0.000 120.290 120.200 0.150 0.000 2.725 118 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 118 E CA 0.000 56.454 56.400 0.090 0.000 0.976 118 E CB 0.000 29.728 29.700 0.047 0.000 0.812 118 E HN 0.000 nan 8.360 nan 0.000 0.440