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 3ms1_1_N 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 0.000 175.880 176.300 -0.701 0.000 0.893 2 R CA 0.000 55.911 56.100 -0.316 0.000 0.921 2 R CB 0.000 30.113 30.300 -0.312 0.000 0.687 3 H N 0.777 119.848 119.070 0.002 0.000 2.845 3 H HA -0.203 4.353 4.556 0.000 0.000 0.296 3 H C 0.227 175.556 175.328 0.003 0.000 1.116 3 H CA 1.135 57.185 56.048 0.003 0.000 1.162 3 H CB -1.197 28.567 29.762 0.003 0.000 1.338 3 H HN 0.340 nan 8.280 nan 0.000 0.370 4 L N 0.636 121.804 121.223 -0.092 0.000 2.591 4 L HA 0.161 4.501 4.340 0.000 0.000 0.228 4 L C 1.624 178.490 176.870 -0.008 0.000 1.133 4 L CA 0.764 55.577 54.840 -0.044 0.000 0.880 4 L CB -0.089 41.925 42.059 -0.075 0.000 1.033 4 L HN -0.047 nan 8.230 nan 0.000 0.450 5 K N -0.214 120.190 120.400 0.007 0.000 2.442 5 K HA -0.041 4.279 4.320 0.000 0.000 0.200 5 K C 1.187 177.797 176.600 0.017 0.000 1.045 5 K CA 0.854 57.149 56.287 0.012 0.000 0.937 5 K CB -0.802 31.712 32.500 0.023 0.000 0.757 5 K HN 0.644 nan 8.250 nan 0.000 0.474 6 S N -1.108 114.607 115.700 0.025 0.000 2.623 6 S HA 0.536 5.006 4.470 0.000 0.000 0.278 6 S C 0.729 175.338 174.600 0.015 0.000 1.148 6 S CA -0.695 57.519 58.200 0.024 0.000 1.028 6 S CB 0.768 63.990 63.200 0.037 0.000 1.145 6 S HN 0.143 nan 8.310 nan 0.000 0.523 7 G N 0.298 109.106 108.800 0.013 0.000 2.325 7 G HA2 0.512 4.472 3.960 0.000 0.000 0.298 7 G HA3 0.512 4.472 3.960 0.000 0.000 0.298 7 G C -0.014 174.893 174.900 0.011 0.000 1.134 7 G CA -0.472 44.632 45.100 0.007 0.000 0.876 7 G HN 1.168 nan 8.290 nan 0.000 0.452 8 R N 0.669 121.176 120.500 0.010 0.000 3.541 8 R HA -0.205 4.135 4.340 0.000 0.000 0.594 8 R C -0.699 175.617 176.300 0.027 0.000 0.241 8 R CA 1.036 57.148 56.100 0.018 0.000 1.834 8 R CB -0.657 29.655 30.300 0.020 0.000 0.914 8 R HN 0.732 nan 8.270 nan 0.000 0.604 9 K N 0.611 121.033 120.400 0.037 0.000 2.532 9 K HA 0.706 5.026 4.320 0.000 0.000 0.265 9 K C -1.746 174.887 176.600 0.056 0.000 0.948 9 K CA -0.925 55.384 56.287 0.038 0.000 0.842 9 K CB 1.935 34.448 32.500 0.021 0.000 1.392 9 K HN 0.491 nan 8.250 nan 0.000 0.436 10 L N 0.348 121.598 121.223 0.045 0.000 2.582 10 L HA 0.495 4.835 4.340 0.000 0.000 0.257 10 L C -0.332 176.530 176.870 -0.014 0.000 0.974 10 L CA -0.739 54.125 54.840 0.041 0.000 0.851 10 L CB 1.488 43.611 42.059 0.107 0.000 1.424 10 L HN 0.834 nan 8.230 nan 0.000 0.412 11 N N 0.765 119.422 118.700 -0.070 0.000 2.604 11 N HA 0.655 5.395 4.740 0.000 0.000 0.297 11 N C -0.448 174.953 175.510 -0.181 0.000 1.266 11 N CA -0.335 52.650 53.050 -0.108 0.000 0.961 11 N CB 1.422 39.834 38.487 -0.124 0.000 1.166 11 N HN 0.642 nan 8.380 nan 0.000 0.601 12 R N -1.570 118.797 120.500 -0.222 0.000 3.876 12 R HA -0.242 4.098 4.340 0.000 0.000 0.488 12 R C 0.574 176.763 176.300 -0.185 0.000 0.241 12 R CA 1.286 57.178 56.100 -0.347 0.000 1.529 12 R CB -1.141 28.739 30.300 -0.700 0.000 1.077 12 R HN 0.886 nan 8.270 nan 0.000 0.529 13 H N -0.914 118.132 119.070 -0.041 0.000 3.497 13 H HA 0.283 4.839 4.556 0.000 0.000 0.208 13 H C 1.460 176.809 175.328 0.035 0.000 1.373 13 H CA 0.497 56.553 56.048 0.012 0.000 1.502 13 H CB -0.384 29.399 29.762 0.034 0.000 1.556 13 H HN 0.617 nan 8.280 nan 0.000 0.911 14 S N -0.814 115.039 115.700 0.255 0.000 3.142 14 S HA -0.032 4.438 4.470 0.000 0.000 0.223 14 S C 2.190 176.882 174.600 0.154 0.000 0.939 14 S CA 0.170 58.467 58.200 0.161 0.000 0.826 14 S CB -0.852 62.438 63.200 0.150 0.000 0.823 14 S HN 0.623 nan 8.310 nan 0.000 0.612 15 S N 1.891 117.736 115.700 0.241 0.000 2.420 15 S HA -0.247 4.223 4.470 0.000 0.000 0.237 15 S C 1.867 176.532 174.600 0.107 0.000 1.023 15 S CA 1.500 59.801 58.200 0.168 0.000 0.991 15 S CB -1.143 62.163 63.200 0.178 0.000 0.792 15 S HN 0.655 nan 8.310 nan 0.000 0.488 16 H N 3.440 122.450 119.070 -0.100 0.000 2.268 16 H HA -0.002 4.554 4.556 -0.000 0.000 0.304 16 H C 2.463 177.652 175.328 -0.232 0.000 1.064 16 H CA 2.187 58.071 56.048 -0.273 0.000 1.316 16 H CB -0.399 28.914 29.762 -0.747 0.000 1.386 16 H HN 0.654 nan 8.280 nan 0.000 0.496 17 R N 0.868 121.345 120.500 -0.038 0.000 2.105 17 R HA -0.085 4.255 4.340 0.000 0.000 0.239 17 R C 2.479 178.740 176.300 -0.065 0.000 1.135 17 R CA 1.541 57.563 56.100 -0.131 0.000 0.967 17 R CB -0.724 29.517 30.300 -0.100 0.000 0.861 17 R HN 0.264 nan 8.270 nan 0.000 0.442 18 L N 1.123 122.390 121.223 0.072 0.000 1.976 18 L HA -0.059 4.281 4.340 0.000 0.000 0.209 18 L C 2.390 179.283 176.870 0.038 0.000 1.071 18 L CA 2.443 57.362 54.840 0.132 0.000 0.746 18 L CB -1.335 40.791 42.059 0.111 0.000 0.890 18 L HN 0.424 nan 8.230 nan 0.000 0.432 19 A N -0.187 122.635 122.820 0.004 0.000 2.076 19 A HA -0.230 4.090 4.320 0.000 0.000 0.220 19 A C 2.171 179.707 177.584 -0.079 0.000 1.160 19 A CA 1.671 53.689 52.037 -0.031 0.000 0.653 19 A CB -0.712 18.256 19.000 -0.054 0.000 0.801 19 A HN 0.560 nan 8.150 nan 0.000 0.455 20 L N -1.271 119.881 121.223 -0.117 0.000 1.994 20 L HA -0.129 4.211 4.340 0.000 0.000 0.208 20 L C 2.270 178.966 176.870 -0.291 0.000 1.071 20 L CA 2.022 56.739 54.840 -0.204 0.000 0.745 20 L CB -1.014 40.871 42.059 -0.291 0.000 0.892 20 L HN 0.475 nan 8.230 nan 0.000 0.431 21 Y N 0.011 120.133 120.300 -0.298 0.000 2.128 21 Y HA -0.256 4.294 4.550 -0.000 0.000 0.284 21 Y C 2.748 178.327 175.900 -0.534 0.000 1.154 21 Y CA 1.829 59.585 58.100 -0.572 0.000 1.149 21 Y CB -0.373 37.430 38.460 -1.095 0.000 0.976 21 Y HN 0.153 nan 8.280 nan 0.000 0.505 22 R N -0.003 120.362 120.500 -0.225 0.000 2.091 22 R HA -0.181 4.159 4.340 0.000 0.000 0.238 22 R C 1.887 178.195 176.300 0.013 0.000 1.136 22 R CA 1.539 57.633 56.100 -0.010 0.000 0.959 22 R CB -0.392 29.941 30.300 0.055 0.000 0.856 22 R HN 0.370 nan 8.270 nan 0.000 0.437 23 N N 0.757 119.437 118.700 -0.033 0.000 2.142 23 N HA -0.148 4.592 4.740 0.000 0.000 0.186 23 N C 1.757 177.267 175.510 -0.000 0.000 1.023 23 N CA 1.268 54.308 53.050 -0.017 0.000 0.852 23 N CB -0.118 38.343 38.487 -0.042 0.000 0.998 23 N HN 0.373 nan 8.380 nan 0.000 0.424 24 Q N 0.035 119.822 119.800 -0.023 0.000 2.123 24 Q HA 0.107 4.447 4.340 0.000 0.000 0.199 24 Q C 1.973 178.010 176.000 0.062 0.000 0.966 24 Q CA 1.084 56.892 55.803 0.007 0.000 0.845 24 Q CB -0.039 28.686 28.738 -0.020 0.000 0.907 24 Q HN 0.357 nan 8.270 nan 0.000 0.439 25 A N 1.619 124.495 122.820 0.093 0.000 1.898 25 A HA -0.178 4.142 4.320 0.000 0.000 0.216 25 A C 1.958 179.613 177.584 0.119 0.000 1.181 25 A CA 1.203 53.339 52.037 0.165 0.000 0.620 25 A CB -0.219 18.984 19.000 0.339 0.000 0.819 25 A HN 0.143 nan 8.150 nan 0.000 0.442 26 K N -0.091 120.369 120.400 0.099 0.000 1.991 26 K HA -0.116 4.204 4.320 0.000 0.000 0.212 26 K C 2.303 178.943 176.600 0.068 0.000 1.049 26 K CA 1.784 58.115 56.287 0.073 0.000 0.932 26 K CB -0.291 32.245 32.500 0.060 0.000 0.717 26 K HN 0.421 nan 8.250 nan 0.000 0.441 27 S N 1.345 117.095 115.700 0.084 0.000 2.423 27 S HA -0.054 4.416 4.470 0.000 0.000 0.231 27 S C 1.639 176.331 174.600 0.153 0.000 1.014 27 S CA 0.535 58.816 58.200 0.136 0.000 0.965 27 S CB -0.083 63.196 63.200 0.132 0.000 0.785 27 S HN 0.249 nan 8.310 nan 0.000 0.495 28 L N 1.472 122.760 121.223 0.107 0.000 2.109 28 L HA 0.096 4.436 4.340 0.000 0.000 0.207 28 L C 1.586 178.504 176.870 0.079 0.000 1.086 28 L CA 1.584 56.484 54.840 0.101 0.000 0.760 28 L CB -0.716 41.397 42.059 0.091 0.000 0.910 28 L HN 0.352 nan 8.230 nan 0.000 0.437 29 L N -0.965 120.290 121.223 0.054 0.000 2.478 29 L HA -0.087 4.253 4.340 0.000 0.000 0.223 29 L C 2.152 179.018 176.870 -0.007 0.000 1.140 29 L CA 0.547 55.401 54.840 0.022 0.000 0.842 29 L CB -0.532 41.531 42.059 0.007 0.000 0.953 29 L HN 0.215 nan 8.230 nan 0.000 0.452 30 T N -2.371 112.166 114.554 -0.028 0.000 2.939 30 T HA -0.000 4.350 4.350 0.000 0.000 0.254 30 T C 1.616 176.140 174.700 -0.293 0.000 1.041 30 T CA 0.770 62.767 62.100 -0.172 0.000 1.142 30 T CB 0.061 68.795 68.868 -0.225 0.000 0.874 30 T HN 0.346 nan 8.240 nan 0.000 0.452 31 H N -0.770 118.317 119.070 0.029 0.000 2.885 31 H HA 0.311 4.867 4.556 0.000 0.000 0.260 31 H C 2.123 177.473 175.328 0.036 0.000 0.985 31 H CA 0.699 56.764 56.048 0.029 0.000 1.210 31 H CB 0.681 30.457 29.762 0.024 0.000 1.466 31 H HN 0.510 nan 8.280 nan 0.000 0.493 32 G N 1.606 110.487 108.800 0.135 0.000 2.779 32 G HA2 -0.346 3.614 3.960 0.000 0.000 0.230 32 G HA3 -0.346 3.614 3.960 0.000 0.000 0.230 32 G C 0.476 175.440 174.900 0.106 0.000 1.243 32 G CA 0.436 45.601 45.100 0.110 0.000 0.769 32 G HN 0.302 nan 8.290 nan 0.000 0.516 33 R N 0.635 121.199 120.500 0.108 0.000 2.288 33 R HA 0.702 5.042 4.340 0.000 0.000 0.326 33 R C -0.379 175.957 176.300 0.060 0.000 0.959 33 R CA -0.306 55.839 56.100 0.076 0.000 0.834 33 R CB 1.070 31.406 30.300 0.060 0.000 1.157 33 R HN 0.262 nan 8.270 nan 0.000 0.470 34 I N 2.588 123.187 120.570 0.049 0.000 2.447 34 I HA 0.253 4.423 4.170 0.000 0.000 0.287 34 I C 0.252 176.379 176.117 0.016 0.000 1.023 34 I CA -0.719 60.597 61.300 0.028 0.000 1.083 34 I CB 1.774 39.800 38.000 0.043 0.000 1.245 34 I HN 0.586 nan 8.210 nan 0.000 0.434 35 T N 2.009 116.563 114.554 -0.001 0.000 2.889 35 T HA 0.714 5.064 4.350 0.000 0.000 0.291 35 T C 0.027 174.723 174.700 -0.007 0.000 0.995 35 T CA -0.395 61.704 62.100 -0.002 0.000 1.092 35 T CB 2.309 71.172 68.868 -0.008 0.000 0.954 35 T HN 0.740 nan 8.240 nan 0.000 0.506 36 T N 0.639 115.190 114.554 -0.005 0.000 2.677 36 T HA 0.502 4.852 4.350 0.000 0.000 0.305 36 T C -0.403 174.290 174.700 -0.011 0.000 1.569 36 T CA -0.147 61.946 62.100 -0.012 0.000 0.984 36 T CB 0.889 69.748 68.868 -0.014 0.000 1.629 36 T HN 1.225 nan 8.240 nan 0.000 0.494 37 T N 0.883 115.425 114.554 -0.019 0.000 2.937 37 T HA 0.225 4.575 4.350 0.000 0.000 0.316 37 T C 1.744 176.439 174.700 -0.009 0.000 1.079 37 T CA 0.226 62.316 62.100 -0.017 0.000 1.131 37 T CB 0.357 69.208 68.868 -0.028 0.000 1.000 37 T HN 0.457 nan 8.240 nan 0.000 0.549 38 V N 4.207 124.117 119.914 -0.006 0.000 2.252 38 V HA -0.109 4.011 4.120 0.000 0.000 0.249 38 V C -0.276 175.822 176.094 0.006 0.000 1.056 38 V CA 1.953 64.254 62.300 0.002 0.000 1.022 38 V CB -1.800 30.023 31.823 0.001 0.000 0.641 38 V HN 0.768 nan 8.190 nan 0.000 0.445 39 P HA -0.138 nan 4.420 nan 0.000 0.213 39 P C 1.666 178.974 177.300 0.014 0.000 1.170 39 P CA 1.431 64.534 63.100 0.005 0.000 0.893 39 P CB -0.118 31.578 31.700 -0.007 0.000 0.784 40 K N -0.353 120.041 120.400 -0.009 0.000 2.089 40 K HA -0.184 4.136 4.320 0.000 0.000 0.210 40 K C 2.140 178.758 176.600 0.029 0.000 1.048 40 K CA 1.749 58.024 56.287 -0.020 0.000 0.926 40 K CB -0.802 31.661 32.500 -0.061 0.000 0.714 40 K HN 0.058 nan 8.250 nan 0.000 0.448 41 A N 1.970 124.807 122.820 0.027 0.000 1.883 41 A HA -0.228 4.092 4.320 0.000 0.000 0.217 41 A C 1.922 179.546 177.584 0.067 0.000 1.186 41 A CA 1.727 53.791 52.037 0.045 0.000 0.624 41 A CB -0.365 18.654 19.000 0.031 0.000 0.822 41 A HN 0.231 nan 8.150 nan 0.000 0.444 42 K N -0.691 119.743 120.400 0.057 0.000 2.063 42 K HA -0.185 4.135 4.320 0.000 0.000 0.208 42 K C 1.976 178.627 176.600 0.085 0.000 1.048 42 K CA 1.728 58.050 56.287 0.059 0.000 0.928 42 K CB -0.157 32.368 32.500 0.042 0.000 0.713 42 K HN 0.417 nan 8.250 nan 0.000 0.442 43 E N 0.878 121.153 120.200 0.125 0.000 2.112 43 E HA -0.066 4.284 4.350 0.000 0.000 0.190 43 E C 1.693 178.434 176.600 0.235 0.000 0.979 43 E CA 0.349 56.863 56.400 0.190 0.000 0.814 43 E CB -0.093 29.807 29.700 0.334 0.000 0.762 43 E HN 0.094 nan 8.360 nan 0.000 0.460 44 L N 1.077 122.454 121.223 0.256 0.000 2.265 44 L HA -0.121 4.220 4.340 0.000 0.000 0.215 44 L C 2.141 179.131 176.870 0.201 0.000 1.117 44 L CA 1.525 56.517 54.840 0.252 0.000 0.782 44 L CB -0.375 41.781 42.059 0.161 0.000 0.914 44 L HN 0.133 nan 8.230 nan 0.000 0.441 45 R N -0.141 120.443 120.500 0.140 0.000 2.070 45 R HA -0.141 4.199 4.340 0.000 0.000 0.232 45 R C 2.153 178.515 176.300 0.104 0.000 1.138 45 R CA 1.803 57.965 56.100 0.103 0.000 0.936 45 R CB -0.622 29.721 30.300 0.071 0.000 0.839 45 R HN 0.387 nan 8.270 nan 0.000 0.429 46 G N -0.366 108.489 108.800 0.091 0.000 2.443 46 G HA2 -0.256 3.704 3.960 0.000 0.000 0.219 46 G HA3 -0.256 3.704 3.960 0.000 0.000 0.219 46 G C 1.239 176.185 174.900 0.078 0.000 1.131 46 G CA 0.311 45.449 45.100 0.063 0.000 0.775 46 G HN 0.402 nan 8.290 nan 0.000 0.547 47 F N 0.936 120.859 119.950 -0.044 0.000 2.128 47 F HA -0.005 4.522 4.527 -0.000 0.000 0.295 47 F C 2.658 178.476 175.800 0.029 0.000 1.100 47 F CA 1.173 59.140 58.000 -0.054 0.000 1.260 47 F CB -0.141 38.795 39.000 -0.108 0.000 1.009 47 F HN -0.009 nan 8.300 nan 0.000 0.476 48 V N 0.616 120.666 119.914 0.226 0.000 2.295 48 V HA -0.315 3.805 4.120 0.000 0.000 0.246 48 V C 1.984 178.064 176.094 -0.024 0.000 1.049 48 V CA 2.288 64.648 62.300 0.100 0.000 1.024 48 V CB -0.736 31.159 31.823 0.119 0.000 0.648 48 V HN 0.271 nan 8.190 nan 0.000 0.447 49 D N -0.956 119.464 120.400 0.033 0.000 2.190 49 D HA -0.229 4.411 4.640 0.000 0.000 0.200 49 D C 1.996 178.298 176.300 0.003 0.000 0.992 49 D CA 1.857 55.901 54.000 0.073 0.000 0.854 49 D CB -0.351 40.549 40.800 0.167 0.000 0.936 49 D HN 0.704 nan 8.370 nan 0.000 0.462 50 H N 0.123 119.118 119.070 -0.125 0.000 2.357 50 H HA 0.030 4.586 4.556 -0.000 0.000 0.301 50 H C 2.077 177.284 175.328 -0.202 0.000 1.082 50 H CA 1.174 57.124 56.048 -0.163 0.000 1.342 50 H CB -0.314 29.302 29.762 -0.244 0.000 1.389 50 H HN 0.072 nan 8.280 nan 0.000 0.511 51 L N -0.147 120.899 121.223 -0.295 0.000 2.083 51 L HA -0.162 4.178 4.340 0.000 0.000 0.209 51 L C 2.179 178.820 176.870 -0.381 0.000 1.083 51 L CA 0.579 55.218 54.840 -0.335 0.000 0.752 51 L CB -0.349 41.568 42.059 -0.235 0.000 0.899 51 L HN 0.364 nan 8.230 nan 0.000 0.433 52 I N -0.497 119.841 120.570 -0.387 0.000 2.113 52 I HA -0.322 3.848 4.170 0.000 0.000 0.238 52 I C 2.609 178.348 176.117 -0.629 0.000 1.070 52 I CA 1.704 62.680 61.300 -0.540 0.000 1.332 52 I CB -1.536 36.052 38.000 -0.687 0.000 1.044 52 I HN 0.407 nan 8.210 nan 0.000 0.402 53 H N 1.055 119.689 119.070 -0.727 0.000 2.489 53 H HA -0.108 4.448 4.556 -0.000 0.000 0.293 53 H C 2.242 177.361 175.328 -0.349 0.000 1.066 53 H CA 1.116 56.852 56.048 -0.520 0.000 1.305 53 H CB 0.115 29.744 29.762 -0.222 0.000 1.386 53 H HN 0.272 nan 8.280 nan 0.000 0.551 54 L N 0.052 121.079 121.223 -0.326 0.000 2.131 54 L HA -0.013 4.327 4.340 0.000 0.000 0.206 54 L C 2.666 179.385 176.870 -0.251 0.000 1.087 54 L CA 1.064 55.730 54.840 -0.290 0.000 0.767 54 L CB -0.390 41.421 42.059 -0.413 0.000 0.917 54 L HN 0.270 nan 8.230 nan 0.000 0.441 55 A N -0.478 122.088 122.820 -0.424 0.000 2.066 55 A HA -0.215 4.105 4.320 0.000 0.000 0.218 55 A C 2.139 179.493 177.584 -0.383 0.000 1.157 55 A CA 1.389 53.004 52.037 -0.703 0.000 0.670 55 A CB -0.331 18.015 19.000 -1.090 0.000 0.804 55 A HN 0.346 nan 8.150 nan 0.000 0.453 56 K N 0.152 120.340 120.400 -0.354 0.000 2.360 56 K HA -0.098 4.222 4.320 0.000 0.000 0.201 56 K C 1.705 178.217 176.600 -0.147 0.000 1.046 56 K CA 0.894 57.024 56.287 -0.262 0.000 0.945 56 K CB -0.187 32.082 32.500 -0.386 0.000 0.750 56 K HN 0.546 nan 8.250 nan 0.000 0.464 57 R N -1.893 118.547 120.500 -0.099 0.000 0.578 57 R HA 0.094 4.434 4.340 0.000 0.000 0.048 57 R C 1.138 177.489 176.300 0.086 0.000 0.480 57 R CA 1.528 57.621 56.100 -0.011 0.000 2.166 57 R CB -0.245 30.062 30.300 0.011 0.000 0.498 57 R HN 0.286 nan 8.270 nan 0.000 0.803 58 G N -0.300 108.564 108.800 0.107 0.000 4.309 58 G HA2 -0.086 3.874 3.960 0.000 0.000 0.201 58 G HA3 -0.086 3.874 3.960 0.000 0.000 0.201 58 G C -1.014 173.845 174.900 -0.068 0.000 1.024 58 G CA 0.158 45.284 45.100 0.044 0.000 1.007 58 G HN 0.694 nan 8.290 nan 0.000 0.348 59 D N 2.666 123.051 120.400 -0.025 0.000 2.515 59 D HA 0.011 4.651 4.640 0.000 0.000 0.232 59 D C 2.089 178.344 176.300 -0.075 0.000 1.157 59 D CA 0.396 54.375 54.000 -0.035 0.000 0.871 59 D CB 0.653 41.462 40.800 0.016 0.000 1.200 59 D HN 0.725 nan 8.370 nan 0.000 0.466 60 L N -0.239 120.933 121.223 -0.085 0.000 2.265 60 L HA -0.180 4.160 4.340 0.000 0.000 0.215 60 L C 2.346 179.189 176.870 -0.045 0.000 1.117 60 L CA 1.078 55.846 54.840 -0.119 0.000 0.782 60 L CB -0.762 41.244 42.059 -0.087 0.000 0.914 60 L HN 0.537 nan 8.230 nan 0.000 0.441 61 H N 1.275 120.310 119.070 -0.058 0.000 2.321 61 H HA -0.152 4.404 4.556 0.000 0.000 0.300 61 H C 2.145 177.472 175.328 -0.002 0.000 1.087 61 H CA 1.861 57.894 56.048 -0.024 0.000 1.319 61 H CB 0.248 30.003 29.762 -0.012 0.000 1.379 61 H HN 0.522 nan 8.280 nan 0.000 0.501 62 A N 1.396 124.237 122.820 0.034 0.000 1.972 62 A HA -0.164 4.156 4.320 0.000 0.000 0.219 62 A C 2.608 180.238 177.584 0.077 0.000 1.169 62 A CA 1.359 53.419 52.037 0.039 0.000 0.635 62 A CB -0.651 18.428 19.000 0.132 0.000 0.810 62 A HN 0.454 nan 8.150 nan 0.000 0.446 63 R N -0.361 120.128 120.500 -0.018 0.000 2.075 63 R HA -0.109 4.231 4.340 0.000 0.000 0.230 63 R C 2.382 178.687 176.300 0.009 0.000 1.140 63 R CA 1.635 57.710 56.100 -0.042 0.000 0.928 63 R CB -0.299 29.773 30.300 -0.380 0.000 0.834 63 R HN 0.499 nan 8.270 nan 0.000 0.429 64 R N 0.353 120.810 120.500 -0.072 0.000 2.159 64 R HA -0.163 4.177 4.340 0.000 0.000 0.237 64 R C 2.248 178.499 176.300 -0.080 0.000 1.131 64 R CA 1.044 57.104 56.100 -0.066 0.000 0.982 64 R CB -0.430 29.823 30.300 -0.080 0.000 0.868 64 R HN 0.216 nan 8.270 nan 0.000 0.453 65 L N 0.458 121.597 121.223 -0.141 0.000 2.056 65 L HA -0.113 4.227 4.340 0.000 0.000 0.207 65 L C 1.926 178.776 176.870 -0.035 0.000 1.078 65 L CA 1.566 56.326 54.840 -0.135 0.000 0.749 65 L CB -0.070 41.870 42.059 -0.197 0.000 0.901 65 L HN -0.093 nan 8.230 nan 0.000 0.433 66 V N -0.906 119.012 119.914 0.007 0.000 3.129 66 V HA -0.127 3.993 4.120 0.000 0.000 0.259 66 V C 2.329 178.449 176.094 0.043 0.000 1.116 66 V CA 0.413 62.725 62.300 0.019 0.000 1.127 66 V CB -0.385 31.449 31.823 0.018 0.000 0.742 66 V HN 0.307 nan 8.190 nan 0.000 0.474 67 L N 0.233 121.482 121.223 0.043 0.000 2.265 67 L HA -0.082 4.258 4.340 0.000 0.000 0.215 67 L C 2.567 179.460 176.870 0.039 0.000 1.117 67 L CA 1.678 56.542 54.840 0.041 0.000 0.782 67 L CB -1.000 41.074 42.059 0.025 0.000 0.914 67 L HN 0.389 nan 8.230 nan 0.000 0.441 68 R N -0.352 120.168 120.500 0.035 0.000 2.066 68 R HA -0.146 4.194 4.340 0.000 0.000 0.232 68 R C 1.782 178.127 176.300 0.076 0.000 1.131 68 R CA 1.490 57.618 56.100 0.046 0.000 0.955 68 R CB -0.071 30.253 30.300 0.039 0.000 0.851 68 R HN 0.368 nan 8.270 nan 0.000 0.432 69 D N 0.574 121.035 120.400 0.101 0.000 2.107 69 D HA 0.001 4.641 4.640 0.000 0.000 0.204 69 D C 0.588 176.966 176.300 0.129 0.000 0.978 69 D CA 0.853 54.952 54.000 0.164 0.000 0.852 69 D CB -0.146 40.811 40.800 0.263 0.000 1.008 69 D HN 0.042 nan 8.370 nan 0.000 0.458 70 L N 1.689 122.974 121.223 0.103 0.000 2.313 70 L HA 0.190 4.530 4.340 0.000 0.000 0.282 70 L C 1.250 178.155 176.870 0.059 0.000 1.092 70 L CA -0.257 54.630 54.840 0.078 0.000 0.831 70 L CB 1.232 43.328 42.059 0.063 0.000 1.159 70 L HN -0.136 nan 8.230 nan 0.000 0.442 71 Q N 1.035 120.864 119.800 0.050 0.000 2.297 71 Q HA -0.020 4.320 4.340 0.000 0.000 0.203 71 Q C 0.232 176.251 176.000 0.032 0.000 0.931 71 Q CA 0.517 56.343 55.803 0.038 0.000 0.885 71 Q CB 0.251 29.008 28.738 0.032 0.000 0.991 71 Q HN 0.619 nan 8.270 nan 0.000 0.498 72 D N -0.466 119.952 120.400 0.031 0.000 2.401 72 D HA -0.031 4.609 4.640 0.000 0.000 0.254 72 D C 0.799 177.118 176.300 0.031 0.000 1.192 72 D CA 0.084 54.100 54.000 0.026 0.000 0.885 72 D CB 1.263 42.076 40.800 0.021 0.000 1.147 72 D HN -0.033 nan 8.370 nan 0.000 0.478 73 V N 4.864 124.794 119.914 0.027 0.000 2.626 73 V HA -0.178 3.942 4.120 0.000 0.000 0.252 73 V C 2.244 178.358 176.094 0.035 0.000 1.067 73 V CA 1.411 63.729 62.300 0.030 0.000 1.081 73 V CB -0.431 31.403 31.823 0.018 0.000 0.686 73 V HN 0.558 nan 8.190 nan 0.000 0.468 74 K N -0.212 120.203 120.400 0.025 0.000 2.103 74 K HA -0.003 4.317 4.320 0.000 0.000 0.204 74 K C 2.127 178.743 176.600 0.027 0.000 1.052 74 K CA 0.778 57.079 56.287 0.023 0.000 0.945 74 K CB -0.197 32.310 32.500 0.013 0.000 0.722 74 K HN 0.249 nan 8.250 nan 0.000 0.443 75 L N 1.223 122.460 121.223 0.023 0.000 2.056 75 L HA -0.099 4.241 4.340 0.000 0.000 0.207 75 L C 2.193 179.080 176.870 0.029 0.000 1.078 75 L CA 1.454 56.304 54.840 0.016 0.000 0.749 75 L CB -0.601 41.465 42.059 0.012 0.000 0.901 75 L HN 0.024 nan 8.230 nan 0.000 0.433 76 V N 0.298 120.246 119.914 0.057 0.000 2.427 76 V HA -0.246 3.874 4.120 0.000 0.000 0.248 76 V C 2.806 179.013 176.094 0.188 0.000 1.051 76 V CA 1.892 64.255 62.300 0.105 0.000 1.048 76 V CB -0.435 31.480 31.823 0.154 0.000 0.666 76 V HN 0.546 nan 8.190 nan 0.000 0.456 77 R N 0.177 120.759 120.500 0.136 0.000 2.105 77 R HA -0.224 4.116 4.340 0.000 0.000 0.239 77 R C 2.448 178.813 176.300 0.109 0.000 1.135 77 R CA 2.178 58.354 56.100 0.127 0.000 0.967 77 R CB -0.359 29.979 30.300 0.062 0.000 0.861 77 R HN 0.593 nan 8.270 nan 0.000 0.442 78 K N 0.346 120.784 120.400 0.063 0.000 2.217 78 K HA -0.080 4.240 4.320 0.000 0.000 0.202 78 K C 2.012 178.622 176.600 0.016 0.000 1.051 78 K CA 0.702 57.009 56.287 0.034 0.000 0.952 78 K CB 0.019 32.526 32.500 0.011 0.000 0.736 78 K HN 0.262 nan 8.250 nan 0.000 0.453 79 L N 0.073 121.290 121.223 -0.010 0.000 2.072 79 L HA -0.060 4.280 4.340 0.000 0.000 0.205 79 L C 1.567 178.325 176.870 -0.186 0.000 1.079 79 L CA 1.081 55.839 54.840 -0.135 0.000 0.752 79 L CB -0.086 41.818 42.059 -0.259 0.000 0.906 79 L HN 0.151 nan 8.230 nan 0.000 0.436 80 F N -0.194 119.737 119.950 -0.030 0.000 2.661 80 F HA -0.114 4.413 4.527 0.000 0.000 0.298 80 F C 1.868 177.655 175.800 -0.022 0.000 1.137 80 F CA 0.553 58.533 58.000 -0.034 0.000 1.454 80 F CB -0.097 38.881 39.000 -0.037 0.000 1.103 80 F HN 0.185 nan 8.300 nan 0.000 0.577 81 D N -0.869 119.606 120.400 0.125 0.000 2.652 81 D HA -0.054 4.586 4.640 0.000 0.000 0.261 81 D C 2.045 178.369 176.300 0.040 0.000 1.024 81 D CA 0.784 54.829 54.000 0.076 0.000 0.958 81 D CB -0.233 40.604 40.800 0.061 0.000 1.113 81 D HN 0.275 nan 8.370 nan 0.000 0.471 82 E N 0.264 120.481 120.200 0.028 0.000 2.110 82 E HA -0.028 4.322 4.350 0.000 0.000 0.193 82 E C 2.097 178.712 176.600 0.025 0.000 0.950 82 E CA 0.057 56.467 56.400 0.018 0.000 0.840 82 E CB 0.308 30.017 29.700 0.014 0.000 0.809 82 E HN -0.084 nan 8.360 nan 0.000 0.465 83 I N 2.108 122.696 120.570 0.029 0.000 2.142 83 I HA -0.215 3.955 4.170 0.000 0.000 0.240 83 I C 2.706 178.902 176.117 0.131 0.000 1.078 83 I CA 1.548 62.898 61.300 0.084 0.000 1.343 83 I CB -1.703 36.304 38.000 0.012 0.000 1.046 83 I HN 0.179 nan 8.210 nan 0.000 0.405 84 A N 1.577 124.394 122.820 -0.005 0.000 1.858 84 A HA -0.112 4.208 4.320 0.000 0.000 0.216 84 A C 0.276 177.889 177.584 0.049 0.000 1.190 84 A CA 1.712 53.727 52.037 -0.036 0.000 0.617 84 A CB -2.053 16.854 19.000 -0.156 0.000 0.827 84 A HN 0.301 nan 8.150 nan 0.000 0.443 85 P HA -0.136 nan 4.420 nan 0.000 0.215 85 P C 1.352 178.658 177.300 0.009 0.000 1.153 85 P CA 1.257 64.372 63.100 0.025 0.000 0.853 85 P CB -0.159 31.549 31.700 0.014 0.000 0.788 86 R N -1.657 118.827 120.500 -0.028 0.000 2.139 86 R HA -0.144 4.196 4.340 0.000 0.000 0.243 86 R C 1.159 177.299 176.300 -0.267 0.000 1.145 86 R CA 1.274 57.267 56.100 -0.178 0.000 0.976 86 R CB -0.668 29.457 30.300 -0.291 0.000 0.866 86 R HN 0.335 nan 8.270 nan 0.000 0.449 87 Y N -0.192 120.138 120.300 0.049 0.000 2.625 87 Y HA 0.193 4.743 4.550 0.000 0.000 0.285 87 Y C 0.402 176.381 175.900 0.133 0.000 1.168 87 Y CA -0.773 57.405 58.100 0.129 0.000 1.250 87 Y CB 0.041 38.643 38.460 0.238 0.000 1.130 87 Y HN -0.187 nan 8.280 nan 0.000 0.526 88 R N 1.458 122.046 120.500 0.147 0.000 2.640 88 R HA -0.022 4.318 4.340 0.000 0.000 0.270 88 R C 0.372 176.739 176.300 0.111 0.000 1.024 88 R CA 0.877 57.041 56.100 0.107 0.000 1.085 88 R CB -0.148 30.181 30.300 0.049 0.000 0.963 88 R HN 0.395 nan 8.270 nan 0.000 0.426 89 D N 0.921 121.386 120.400 0.109 0.000 2.758 89 D HA -0.259 4.381 4.640 0.000 0.000 0.191 89 D C -0.073 176.284 176.300 0.096 0.000 1.036 89 D CA 1.691 55.743 54.000 0.087 0.000 1.030 89 D CB -0.627 40.204 40.800 0.052 0.000 1.109 89 D HN 0.678 nan 8.370 nan 0.000 0.430 90 R N 1.478 122.064 120.500 0.145 0.000 4.556 90 R HA 0.113 4.453 4.340 0.000 0.000 0.197 90 R C -0.224 176.063 176.300 -0.022 0.000 1.791 90 R CA -0.048 56.103 56.100 0.085 0.000 1.526 90 R CB -0.256 30.135 30.300 0.152 0.000 1.410 90 R HN 0.209 nan 8.270 nan 0.000 0.826 91 Q N 1.209 121.024 119.800 0.025 0.000 2.264 91 Q HA 0.108 4.448 4.340 0.000 0.000 0.296 91 Q C 0.582 176.438 176.000 -0.239 0.000 1.103 91 Q CA 0.983 56.805 55.803 0.031 0.000 0.967 91 Q CB 0.663 29.448 28.738 0.078 0.000 1.090 91 Q HN 0.721 nan 8.270 nan 0.000 0.379 92 G N 1.629 110.111 108.800 -0.531 0.000 2.819 92 G HA2 0.005 3.965 3.960 0.000 0.000 0.682 92 G HA3 0.005 3.965 3.960 0.000 0.000 0.682 92 G C 0.489 174.938 174.900 -0.753 0.000 1.481 92 G CA -0.246 44.513 45.100 -0.569 0.000 0.904 92 G HN 1.427 nan 8.290 nan 0.000 0.563 93 G N -0.953 107.590 108.800 -0.428 0.000 2.295 93 G HA2 -0.166 3.794 3.960 0.000 0.000 0.287 93 G HA3 -0.166 3.794 3.960 0.000 0.000 0.287 93 G C 0.663 175.412 174.900 -0.251 0.000 1.055 93 G CA 1.243 46.194 45.100 -0.249 0.000 0.922 93 G HN 1.748 nan 8.290 nan 0.000 0.503 94 Y N -0.412 119.842 120.300 -0.077 0.000 2.632 94 Y HA 0.372 4.922 4.550 0.000 0.000 0.301 94 Y C 1.801 177.555 175.900 -0.242 0.000 1.172 94 Y CA 1.066 59.009 58.100 -0.263 0.000 1.328 94 Y CB 0.402 38.576 38.460 -0.476 0.000 1.016 94 Y HN 0.363 nan 8.280 nan 0.000 0.529 95 T N -0.234 114.332 114.554 0.021 0.000 2.792 95 T HA 0.532 4.882 4.350 0.000 0.000 0.303 95 T C -1.673 173.055 174.700 0.046 0.000 1.310 95 T CA -0.938 61.187 62.100 0.042 0.000 1.007 95 T CB 1.793 70.683 68.868 0.037 0.000 1.335 95 T HN 0.145 nan 8.240 nan 0.000 0.504 96 R N 1.465 121.998 120.500 0.055 0.000 2.686 96 R HA 0.761 5.101 4.340 0.000 0.000 0.283 96 R C -1.547 174.778 176.300 0.041 0.000 0.978 96 R CA -0.719 55.408 56.100 0.045 0.000 0.897 96 R CB 1.636 31.966 30.300 0.050 0.000 1.192 96 R HN 0.532 nan 8.270 nan 0.000 0.457 97 V N 1.994 121.928 119.914 0.033 0.000 2.448 97 V HA 0.635 4.755 4.120 0.000 0.000 0.295 97 V C -0.732 175.376 176.094 0.024 0.000 1.025 97 V CA -0.856 61.462 62.300 0.030 0.000 0.859 97 V CB 1.539 33.380 31.823 0.029 0.000 0.988 97 V HN 0.622 nan 8.190 nan 0.000 0.431 98 L N 4.320 125.556 121.223 0.022 0.000 2.409 98 L HA 0.568 4.908 4.340 0.000 0.000 0.272 98 L C -0.035 176.843 176.870 0.013 0.000 0.980 98 L CA -0.822 54.029 54.840 0.017 0.000 0.826 98 L CB 2.369 44.439 42.059 0.018 0.000 1.268 98 L HN 0.607 nan 8.230 nan 0.000 0.407 99 K N 3.906 124.312 120.400 0.010 0.000 2.368 99 K HA 0.334 4.654 4.320 0.000 0.000 0.282 99 K C -0.628 175.976 176.600 0.006 0.000 1.035 99 K CA -0.413 55.878 56.287 0.007 0.000 0.973 99 K CB 1.271 33.774 32.500 0.005 0.000 0.957 99 K HN 0.342 nan 8.250 nan 0.000 0.474 100 L N 1.708 122.933 121.223 0.004 0.000 2.334 100 L HA 0.222 4.562 4.340 0.000 0.000 0.275 100 L C 1.318 178.189 176.870 0.001 0.000 1.036 100 L CA 0.031 54.873 54.840 0.002 0.000 0.807 100 L CB 1.433 43.493 42.059 0.001 0.000 1.231 100 L HN 0.741 nan 8.230 nan 0.000 0.438 101 A N 2.411 125.232 122.820 0.000 0.000 2.021 101 A HA 0.011 4.331 4.320 0.000 0.000 0.216 101 A C 0.966 178.548 177.584 -0.002 0.000 1.163 101 A CA 0.268 52.305 52.037 -0.000 0.000 0.676 101 A CB -0.092 18.908 19.000 0.000 0.000 0.818 101 A HN 0.796 nan 8.150 nan 0.000 0.453 102 E N -0.342 119.856 120.200 -0.002 0.000 2.428 102 E HA 0.243 4.593 4.350 0.000 0.000 0.257 102 E C -0.350 176.248 176.600 -0.005 0.000 1.197 102 E CA 0.219 56.617 56.400 -0.004 0.000 0.974 102 E CB 0.275 29.973 29.700 -0.004 0.000 0.976 102 E HN 0.290 nan 8.360 nan 0.000 0.463 103 R N 1.389 121.885 120.500 -0.005 0.000 2.512 103 R HA 0.206 4.546 4.340 0.000 0.000 0.291 103 R C -0.963 175.332 176.300 -0.008 0.000 1.097 103 R CA -0.789 55.307 56.100 -0.007 0.000 0.940 103 R CB 1.604 31.901 30.300 -0.006 0.000 1.198 103 R HN 0.356 nan 8.270 nan 0.000 0.429 104 R N 2.372 122.866 120.500 -0.009 0.000 2.480 104 R HA -0.016 4.324 4.340 0.000 0.000 0.303 104 R C 0.218 176.513 176.300 -0.009 0.000 0.985 104 R CA 0.337 56.431 56.100 -0.010 0.000 1.051 104 R CB 0.331 30.623 30.300 -0.012 0.000 0.935 104 R HN 0.408 nan 8.270 nan 0.000 0.410 105 R N 2.841 123.336 120.500 -0.008 0.000 2.679 105 R HA 0.066 4.406 4.340 0.000 0.000 0.268 105 R C 0.826 177.121 176.300 -0.008 0.000 1.044 105 R CA 1.343 57.438 56.100 -0.008 0.000 1.105 105 R CB 0.368 30.664 30.300 -0.007 0.000 0.989 105 R HN 0.881 nan 8.270 nan 0.000 0.447 106 G N 3.205 112.001 108.800 -0.007 0.000 3.329 106 G HA2 -0.393 3.567 3.960 0.000 0.000 0.220 106 G HA3 -0.393 3.567 3.960 0.000 0.000 0.220 106 G C 0.472 175.367 174.900 -0.008 0.000 1.358 106 G CA 0.574 45.670 45.100 -0.007 0.000 0.856 106 G HN 0.785 nan 8.290 nan 0.000 0.551 107 D N 1.025 121.419 120.400 -0.010 0.000 2.367 107 D HA 0.385 5.025 4.640 0.000 0.000 0.207 107 D C 1.921 178.214 176.300 -0.011 0.000 1.034 107 D CA 1.209 55.203 54.000 -0.011 0.000 0.861 107 D CB -0.637 40.155 40.800 -0.014 0.000 0.943 107 D HN 1.862 nan 8.370 nan 0.000 0.515 108 G N 0.358 109.152 108.800 -0.010 0.000 2.187 108 G HA2 -0.226 3.734 3.960 0.000 0.000 0.261 108 G HA3 -0.226 3.734 3.960 0.000 0.000 0.261 108 G C 0.566 175.460 174.900 -0.010 0.000 1.000 108 G CA 0.340 45.435 45.100 -0.009 0.000 0.718 108 G HN 0.858 nan 8.290 nan 0.000 0.519 109 A N 0.890 123.703 122.820 -0.012 0.000 2.520 109 A HA 0.575 4.895 4.320 0.000 0.000 0.245 109 A C -1.051 176.526 177.584 -0.011 0.000 1.072 109 A CA -0.435 51.594 52.037 -0.013 0.000 0.761 109 A CB 0.367 19.357 19.000 -0.017 0.000 1.004 109 A HN 0.300 nan 8.150 nan 0.000 0.499 110 P HA 0.299 nan 4.420 nan 0.000 0.276 110 P C -0.671 176.624 177.300 -0.007 0.000 1.235 110 P CA 0.192 63.287 63.100 -0.008 0.000 0.772 110 P CB 0.658 32.355 31.700 -0.006 0.000 0.871 111 L N 2.435 123.655 121.223 -0.006 0.000 2.387 111 L HA 0.851 5.191 4.340 0.000 0.000 0.266 111 L C 0.729 177.598 176.870 -0.001 0.000 1.059 111 L CA -0.665 54.172 54.840 -0.005 0.000 0.801 111 L CB 1.292 43.347 42.059 -0.006 0.000 1.223 111 L HN 0.463 nan 8.230 nan 0.000 0.456 112 A N 0.978 123.799 122.820 0.001 0.000 2.515 112 A HA 0.821 5.141 4.320 0.000 0.000 0.299 112 A C -2.097 175.493 177.584 0.009 0.000 1.179 112 A CA -0.426 51.615 52.037 0.006 0.000 0.656 112 A CB 1.601 20.606 19.000 0.008 0.000 1.306 112 A HN 0.448 nan 8.150 nan 0.000 0.459 113 L N -0.182 121.050 121.223 0.015 0.000 2.431 113 L HA 0.749 5.089 4.340 0.000 0.000 0.266 113 L C -1.464 175.424 176.870 0.030 0.000 0.978 113 L CA -0.413 54.440 54.840 0.021 0.000 0.822 113 L CB 2.188 44.260 42.059 0.021 0.000 1.310 113 L HN 0.479 nan 8.230 nan 0.000 0.409 114 V N 4.493 124.429 119.914 0.037 0.000 2.259 114 V HA 0.407 4.527 4.120 0.000 0.000 0.267 114 V C -0.003 176.125 176.094 0.057 0.000 1.051 114 V CA -0.495 61.834 62.300 0.048 0.000 0.830 114 V CB 0.726 32.582 31.823 0.055 0.000 1.080 114 V HN 0.809 nan 8.190 nan 0.000 0.467 115 E N 4.173 124.408 120.200 0.059 0.000 2.197 115 E HA 0.413 4.763 4.350 0.000 0.000 0.281 115 E C -0.616 176.040 176.600 0.093 0.000 0.995 115 E CA -0.750 55.693 56.400 0.071 0.000 0.808 115 E CB 1.290 31.027 29.700 0.062 0.000 1.093 115 E HN 0.588 nan 8.360 nan 0.000 0.394 116 L N 5.647 126.942 121.223 0.119 0.000 2.515 116 L HA 0.077 4.417 4.340 0.000 0.000 0.281 116 L C 0.472 177.496 176.870 0.256 0.000 1.131 116 L CA -0.244 54.709 54.840 0.189 0.000 0.905 116 L CB 0.608 42.802 42.059 0.225 0.000 1.246 116 L HN 0.469 nan 8.230 nan 0.000 0.463 117 V N 4.634 124.708 119.914 0.267 0.000 2.953 117 V HA -0.056 4.064 4.120 0.000 0.000 0.304 117 V C 0.172 176.383 176.094 0.196 0.000 1.138 117 V CA 0.741 63.175 62.300 0.224 0.000 1.266 117 V CB 1.323 33.273 31.823 0.211 0.000 0.923 117 V HN 0.960 nan 8.190 nan 0.000 0.505 118 E N 0.000 120.244 120.200 0.074 0.000 2.725 118 E HA 0.000 4.350 4.350 0.000 0.000 0.291 118 E CA 0.000 56.392 56.400 -0.013 0.000 0.976 118 E CB 0.000 29.683 29.700 -0.028 0.000 0.812 118 E HN 0.000 nan 8.360 nan 0.000 0.440