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 3d6x_1_A DATA FIRST_RESID 2 DATA SEQUENCE IDVXQIQEIL PHRYPFLLVD KITELKVKEV VLGYKNISIS DHVFXGHFPG DATA SEQUENCE HPIYPGVLIL EGXAQTGGVL AFESXXXXXX XKSKVVYFTG IDGAKFRNPV DATA SEQUENCE RPGDRLDYEX SVVKNRGNXW IFKGQAFVDG NLVAEAELKA XIV 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 I HA 0.000 nan 4.170 nan 0.000 0.288 2 I C 0.000 176.093 176.117 -0.039 0.000 1.063 2 I CA 0.000 61.288 61.300 -0.020 0.000 1.566 2 I CB 0.000 37.987 38.000 -0.021 0.000 1.214 3 D N 5.091 125.470 120.400 -0.035 0.000 2.423 3 D HA 0.416 5.056 4.640 0.000 0.000 0.255 3 D C 0.188 176.457 176.300 -0.052 0.000 1.174 3 D CA -0.289 53.683 54.000 -0.047 0.000 1.008 3 D CB 1.173 41.955 40.800 -0.030 0.000 1.101 3 D HN 0.173 nan 8.370 nan 0.000 0.516 7 I N 2.127 122.669 120.570 -0.046 0.000 2.113 7 I HA -0.382 3.788 4.170 0.000 0.000 0.242 7 I C 2.214 178.299 176.117 -0.054 0.000 1.064 7 I CA 1.916 63.183 61.300 -0.054 0.000 1.320 7 I CB -0.232 37.730 38.000 -0.062 0.000 1.028 7 I HN 0.325 nan 8.210 nan 0.000 0.406 8 Q N -0.139 119.639 119.800 -0.037 0.000 2.297 8 Q HA -0.272 4.068 4.340 0.000 0.000 0.208 8 Q C 1.851 177.826 176.000 -0.041 0.000 0.981 8 Q CA 1.287 57.077 55.803 -0.023 0.000 0.876 8 Q CB -0.096 28.640 28.738 -0.004 0.000 0.921 8 Q HN 0.340 nan 8.270 nan 0.000 0.446 9 E N 0.110 120.276 120.200 -0.056 0.000 2.427 9 E HA -0.027 4.323 4.350 0.000 0.000 0.196 9 E C 1.080 177.603 176.600 -0.129 0.000 1.028 9 E CA 0.566 56.923 56.400 -0.072 0.000 0.864 9 E CB 0.235 29.901 29.700 -0.056 0.000 0.813 9 E HN 0.361 nan 8.360 nan 0.000 0.514 10 I N -1.025 119.450 120.570 -0.159 0.000 3.345 10 I HA 0.086 4.256 4.170 0.000 0.000 0.258 10 I C 0.403 176.273 176.117 -0.411 0.000 1.134 10 I CA -0.136 60.982 61.300 -0.302 0.000 1.457 10 I CB 0.329 38.207 38.000 -0.203 0.000 1.425 10 I HN -0.101 nan 8.210 nan 0.000 0.461 11 L N 3.045 124.166 121.223 -0.170 0.000 2.395 11 L HA 0.188 4.528 4.340 0.000 0.000 0.269 11 L C -1.450 175.457 176.870 0.061 0.000 1.133 11 L CA -1.255 53.583 54.840 -0.003 0.000 0.812 11 L CB 0.409 42.483 42.059 0.025 0.000 1.125 11 L HN -0.021 nan 8.230 nan 0.000 0.452 12 P HA -0.049 nan 4.420 nan 0.000 0.240 12 P C 0.181 177.567 177.300 0.144 0.000 1.190 12 P CA 0.591 63.753 63.100 0.103 0.000 0.781 12 P CB 0.132 31.867 31.700 0.059 0.000 0.931 13 H N 1.137 120.238 119.070 0.051 0.000 2.897 13 H HA 0.222 4.779 4.556 0.001 0.000 0.347 13 H C 0.703 176.073 175.328 0.069 0.000 1.068 13 H CA -0.083 56.012 56.048 0.078 0.000 1.426 13 H CB 0.662 30.483 29.762 0.098 0.000 1.410 13 H HN -0.036 nan 8.280 nan 0.000 0.597 14 R N 1.293 121.912 120.500 0.199 0.000 2.888 14 R HA 0.103 4.443 4.340 0.000 0.000 0.264 14 R C -0.833 175.588 176.300 0.202 0.000 1.045 14 R CA -1.233 54.968 56.100 0.168 0.000 0.962 14 R CB 1.076 31.449 30.300 0.121 0.000 1.210 14 R HN 0.590 nan 8.270 nan 0.000 0.479 15 Y N 3.774 124.126 120.300 0.086 0.000 2.702 15 Y HA 0.049 4.591 4.550 -0.012 0.000 0.336 15 Y C -1.185 174.772 175.900 0.095 0.000 1.235 15 Y CA -0.513 57.643 58.100 0.094 0.000 1.492 15 Y CB 0.585 39.085 38.460 0.067 0.000 1.308 15 Y HN 0.351 nan 8.280 nan 0.000 0.589 16 P HA 0.130 nan 4.420 nan 0.000 0.254 16 P C -0.670 176.625 177.300 -0.007 0.000 1.620 16 P CA 0.400 63.075 63.100 -0.707 0.000 1.050 16 P CB -0.411 30.793 31.700 -0.827 0.000 1.539 17 F N 0.718 120.627 119.950 -0.068 0.000 2.835 17 F HA 0.299 4.825 4.527 -0.002 0.000 0.342 17 F C -0.170 175.686 175.800 0.094 0.000 1.202 17 F CA -0.672 57.336 58.000 0.015 0.000 1.240 17 F CB 0.778 39.776 39.000 -0.003 0.000 1.005 17 F HN -0.200 nan 8.300 nan 0.000 0.507 18 L N 2.323 123.602 121.223 0.092 0.000 2.277 18 L HA 0.439 4.779 4.340 0.000 0.000 0.284 18 L C -0.533 176.319 176.870 -0.031 0.000 1.028 18 L CA 0.064 54.938 54.840 0.055 0.000 0.835 18 L CB 0.755 42.879 42.059 0.108 0.000 1.215 18 L HN 0.226 nan 8.230 nan 0.000 0.425 19 L N 5.939 127.092 121.223 -0.116 0.000 2.965 19 L HA 0.382 4.722 4.340 0.000 0.000 0.254 19 L C -0.599 176.266 176.870 -0.009 0.000 1.220 19 L CA -0.221 54.569 54.840 -0.083 0.000 1.023 19 L CB 0.403 42.365 42.059 -0.162 0.000 1.355 19 L HN 0.314 nan 8.230 nan 0.000 0.545 20 V N -1.155 118.731 119.914 -0.046 0.000 2.483 20 V HA 0.270 4.390 4.120 0.000 0.000 0.297 20 V C 0.048 176.107 176.094 -0.058 0.000 1.027 20 V CA -0.519 61.774 62.300 -0.011 0.000 0.855 20 V CB 2.177 33.938 31.823 -0.102 0.000 0.995 20 V HN 0.067 nan 8.190 nan 0.000 0.424 21 D N 2.427 122.764 120.400 -0.105 0.000 2.271 21 D HA 0.111 4.751 4.640 0.000 0.000 0.206 21 D C 0.641 176.780 176.300 -0.269 0.000 0.967 21 D CA 0.902 54.804 54.000 -0.164 0.000 0.867 21 D CB 0.793 41.508 40.800 -0.143 0.000 0.960 21 D HN 0.551 nan 8.370 nan 0.000 0.509 22 K N 0.192 120.343 120.400 -0.415 0.000 2.589 22 K HA 0.227 4.547 4.320 0.000 0.000 0.265 22 K C -2.005 174.418 176.600 -0.295 0.000 0.935 22 K CA -0.616 55.437 56.287 -0.390 0.000 0.850 22 K CB 1.667 33.845 32.500 -0.536 0.000 1.372 22 K HN -0.301 nan 8.250 nan 0.000 0.420 23 I N 3.644 124.132 120.570 -0.135 0.000 2.321 23 I HA 0.169 4.339 4.170 0.000 0.000 0.291 23 I C 1.355 177.468 176.117 -0.006 0.000 0.998 23 I CA -0.511 60.760 61.300 -0.047 0.000 1.227 23 I CB 1.163 39.148 38.000 -0.025 0.000 1.368 23 I HN 0.827 nan 8.210 nan 0.000 0.466 24 T N 1.651 116.235 114.554 0.050 0.000 3.044 24 T HA 0.203 4.553 4.350 0.000 0.000 0.255 24 T C 0.547 175.283 174.700 0.060 0.000 1.073 24 T CA 0.098 62.244 62.100 0.077 0.000 1.125 24 T CB 0.463 69.412 68.868 0.135 0.000 0.908 24 T HN 0.544 nan 8.240 nan 0.000 0.480 25 E N -0.074 120.161 120.200 0.060 0.000 2.335 25 E HA 0.514 4.864 4.350 0.000 0.000 0.280 25 E C -2.348 174.284 176.600 0.054 0.000 0.918 25 E CA -0.970 55.462 56.400 0.053 0.000 0.765 25 E CB 1.955 31.689 29.700 0.055 0.000 1.218 25 E HN 0.086 nan 8.360 nan 0.000 0.425 26 L N 4.131 125.384 121.223 0.050 0.000 2.555 26 L HA 0.477 4.817 4.340 0.000 0.000 0.264 26 L C -1.806 175.098 176.870 0.057 0.000 0.972 26 L CA -0.450 54.422 54.840 0.054 0.000 0.876 26 L CB 1.178 43.263 42.059 0.043 0.000 1.216 26 L HN 0.570 nan 8.230 nan 0.000 0.415 27 K N 4.991 125.432 120.400 0.069 0.000 2.367 27 K HA 0.532 4.852 4.320 0.000 0.000 0.263 27 K C -0.117 176.535 176.600 0.088 0.000 1.000 27 K CA -0.817 55.512 56.287 0.070 0.000 0.891 27 K CB 2.166 34.706 32.500 0.066 0.000 1.117 27 K HN 0.505 nan 8.250 nan 0.000 0.443 28 V N 0.962 120.927 119.914 0.085 0.000 2.681 28 V HA -0.097 4.023 4.120 0.000 0.000 0.306 28 V C 0.346 176.523 176.094 0.138 0.000 1.077 28 V CA -0.047 62.317 62.300 0.107 0.000 1.224 28 V CB -0.360 31.520 31.823 0.095 0.000 0.879 28 V HN 0.923 nan 8.190 nan 0.000 0.494 29 K N 1.141 121.664 120.400 0.205 0.000 3.274 29 K HA -0.255 4.066 4.320 0.000 0.000 0.300 29 K C 0.725 177.448 176.600 0.204 0.000 1.230 29 K CA 1.616 58.069 56.287 0.276 0.000 0.884 29 K CB -1.361 31.253 32.500 0.189 0.000 1.242 29 K HN 0.969 nan 8.250 nan 0.000 0.467 30 E N -0.742 119.563 120.200 0.176 0.000 3.863 30 E HA 0.265 4.615 4.350 0.000 0.000 0.197 30 E C -0.697 175.995 176.600 0.154 0.000 1.299 30 E CA 0.300 56.782 56.400 0.137 0.000 1.522 30 E CB 1.381 31.139 29.700 0.097 0.000 1.732 30 E HN 0.031 nan 8.360 nan 0.000 0.560 31 V N 0.941 120.939 119.914 0.141 0.000 3.087 31 V HA 0.629 4.749 4.120 0.000 0.000 0.306 31 V C -1.870 174.297 176.094 0.123 0.000 1.187 31 V CA -0.704 61.682 62.300 0.143 0.000 0.999 31 V CB 2.113 34.006 31.823 0.117 0.000 1.049 31 V HN 0.004 nan 8.190 nan 0.000 0.431 32 V N 6.652 126.639 119.914 0.121 0.000 2.709 32 V HA 0.683 4.803 4.120 0.000 0.000 0.308 32 V C -1.367 174.786 176.094 0.099 0.000 1.062 32 V CA -0.507 61.846 62.300 0.089 0.000 0.901 32 V CB 1.957 33.814 31.823 0.057 0.000 1.003 32 V HN 0.871 nan 8.190 nan 0.000 0.425 33 L N 6.455 127.736 121.223 0.097 0.000 2.362 33 L HA 0.970 5.310 4.340 0.000 0.000 0.275 33 L C 0.347 177.296 176.870 0.132 0.000 0.998 33 L CA -0.239 54.677 54.840 0.127 0.000 0.820 33 L CB 1.751 43.879 42.059 0.114 0.000 1.270 33 L HN 0.849 nan 8.230 nan 0.000 0.415 34 G N 1.483 110.401 108.800 0.196 0.000 2.645 34 G HA2 0.684 4.644 3.960 0.000 0.000 0.292 34 G HA3 0.684 4.644 3.960 0.000 0.000 0.292 34 G C -2.143 172.945 174.900 0.313 0.000 1.415 34 G CA -0.430 44.780 45.100 0.184 0.000 0.785 34 G HN 0.559 nan 8.290 nan 0.000 0.483 35 Y N -1.613 118.769 120.300 0.137 0.000 2.655 35 Y HA 0.854 5.404 4.550 0.001 0.000 0.336 35 Y C -0.851 175.052 175.900 0.005 0.000 1.154 35 Y CA -1.448 56.622 58.100 -0.051 0.000 1.055 35 Y CB 2.087 40.484 38.460 -0.106 0.000 1.295 35 Y HN 0.608 nan 8.280 nan 0.000 0.465 36 K N 2.023 122.472 120.400 0.080 0.000 2.397 36 K HA 0.396 4.716 4.320 0.000 0.000 0.253 36 K C -1.453 175.198 176.600 0.085 0.000 0.932 36 K CA -0.806 55.530 56.287 0.082 0.000 0.795 36 K CB 1.117 33.650 32.500 0.054 0.000 1.159 36 K HN 0.818 nan 8.250 nan 0.000 0.424 37 N N 4.035 122.809 118.700 0.124 0.000 2.475 37 N HA 0.131 4.871 4.740 0.000 0.000 0.267 37 N C -0.500 174.977 175.510 -0.055 0.000 1.169 37 N CA 0.056 53.132 53.050 0.043 0.000 0.947 37 N CB 0.459 38.992 38.487 0.076 0.000 1.061 37 N HN 0.449 nan 8.380 nan 0.000 0.466 38 I N 0.898 121.404 120.570 -0.105 0.000 2.354 38 I HA 0.304 4.474 4.170 0.000 0.000 0.292 38 I C 0.575 176.671 176.117 -0.035 0.000 0.989 38 I CA -0.420 60.808 61.300 -0.121 0.000 1.188 38 I CB 0.796 38.661 38.000 -0.226 0.000 1.342 38 I HN 0.340 nan 8.210 nan 0.000 0.457 39 S N 5.203 120.937 115.700 0.057 0.000 2.564 39 S HA 0.482 4.952 4.470 0.000 0.000 0.274 39 S C 0.490 175.133 174.600 0.070 0.000 1.124 39 S CA -0.687 57.525 58.200 0.021 0.000 0.869 39 S CB 1.450 64.669 63.200 0.031 0.000 1.105 39 S HN 0.390 nan 8.310 nan 0.000 0.472 40 I N 2.658 123.198 120.570 -0.051 0.000 3.334 40 I HA 0.136 4.306 4.170 0.000 0.000 0.282 40 I C 1.950 178.147 176.117 0.132 0.000 1.313 40 I CA 1.134 62.433 61.300 -0.001 0.000 1.396 40 I CB -1.286 36.669 38.000 -0.076 0.000 1.054 40 I HN 0.616 nan 8.210 nan 0.000 0.495 41 S N -0.525 115.241 115.700 0.111 0.000 2.603 41 S HA -0.062 4.408 4.470 0.000 0.000 0.229 41 S C 0.852 175.550 174.600 0.164 0.000 0.972 41 S CA -0.111 58.159 58.200 0.116 0.000 0.935 41 S CB -0.797 62.449 63.200 0.077 0.000 0.769 41 S HN 0.514 nan 8.310 nan 0.000 0.536 42 D N 2.179 122.709 120.400 0.217 0.000 2.312 42 D HA 0.036 4.676 4.640 0.000 0.000 0.252 42 D C 1.579 177.920 176.300 0.069 0.000 1.150 42 D CA -0.177 53.904 54.000 0.134 0.000 0.870 42 D CB 0.678 41.560 40.800 0.137 0.000 1.153 42 D HN 0.549 nan 8.370 nan 0.000 0.457 43 H N 2.699 121.828 119.070 0.098 0.000 2.457 43 H HA -0.137 4.424 4.556 0.008 0.000 0.297 43 H C 1.624 176.938 175.328 -0.024 0.000 1.092 43 H CA 1.661 57.743 56.048 0.057 0.000 1.309 43 H CB -0.420 29.370 29.762 0.046 0.000 1.382 43 H HN 0.270 nan 8.280 nan 0.000 0.535 44 V N -0.886 118.655 119.914 -0.622 0.000 2.392 44 V HA -0.102 4.018 4.120 0.000 0.000 0.249 44 V C 1.518 177.425 176.094 -0.312 0.000 1.059 44 V CA 0.901 62.905 62.300 -0.493 0.000 1.051 44 V CB -1.378 29.999 31.823 -0.743 0.000 0.658 44 V HN 0.078 nan 8.190 nan 0.000 0.455 48 H N 0.312 119.212 119.070 -0.283 0.000 2.638 48 H HA 0.464 5.020 4.556 0.000 0.000 0.232 48 H C -0.574 174.366 175.328 -0.646 0.000 1.756 48 H CA 0.067 55.658 56.048 -0.762 0.000 1.234 48 H CB -1.018 28.324 29.762 -0.701 0.000 1.616 48 H HN 0.277 nan 8.280 nan 0.000 0.510 49 F N -1.444 118.498 119.950 -0.014 0.000 2.169 49 F HA -0.138 4.391 4.527 0.002 0.000 0.529 49 F C -2.626 173.216 175.800 0.070 0.000 1.298 49 F CA -1.240 56.752 58.000 -0.013 0.000 1.694 49 F CB -1.109 37.845 39.000 -0.076 0.000 2.713 49 F HN 0.350 nan 8.300 nan 0.000 0.723 50 P HA 0.099 nan 4.420 nan 0.000 0.260 50 P C 0.959 178.358 177.300 0.165 0.000 1.172 50 P CA 2.290 65.490 63.100 0.167 0.000 0.760 50 P CB 0.558 32.336 31.700 0.131 0.000 0.773 51 G N 2.116 110.998 108.800 0.137 0.000 2.175 51 G HA2 -0.289 3.671 3.960 0.000 0.000 0.265 51 G HA3 -0.289 3.671 3.960 0.000 0.000 0.265 51 G C 0.252 175.274 174.900 0.204 0.000 0.979 51 G CA 0.330 45.503 45.100 0.123 0.000 0.663 51 G HN 0.829 nan 8.290 nan 0.000 0.533 52 H N -0.327 118.807 119.070 0.106 0.000 2.838 52 H HA 0.262 4.818 4.556 0.001 0.000 0.234 52 H C -2.900 172.549 175.328 0.201 0.000 1.397 52 H CA -0.845 55.274 56.048 0.118 0.000 1.470 52 H CB 1.738 31.553 29.762 0.088 0.000 1.974 52 H HN 0.222 nan 8.280 nan 0.000 0.625 53 P HA 0.172 nan 4.420 nan 0.000 0.270 53 P C -0.326 176.994 177.300 0.033 0.000 1.242 53 P CA 0.169 63.296 63.100 0.045 0.000 0.768 53 P CB 0.967 32.471 31.700 -0.328 0.000 0.820 54 I N 4.131 124.880 120.570 0.298 0.000 2.466 54 I HA 0.256 4.426 4.170 0.000 0.000 0.289 54 I C 0.029 176.472 176.117 0.544 0.000 1.026 54 I CA -1.209 60.287 61.300 0.326 0.000 1.078 54 I CB 2.047 40.162 38.000 0.191 0.000 1.249 54 I HN 0.261 nan 8.210 nan 0.000 0.429 55 Y N 7.895 128.385 120.300 0.316 0.000 2.569 55 Y HA 0.170 4.719 4.550 -0.002 0.000 0.332 55 Y C -1.929 173.857 175.900 -0.190 0.000 1.120 55 Y CA -1.570 56.538 58.100 0.013 0.000 1.416 55 Y CB 0.714 39.209 38.460 0.059 0.000 1.210 55 Y HN 0.350 nan 8.280 nan 0.000 0.528 56 P HA -0.034 nan 4.420 nan 0.000 0.263 56 P C 0.639 177.544 177.300 -0.659 0.000 1.195 56 P CA 0.689 63.220 63.100 -0.949 0.000 0.762 56 P CB 0.967 31.993 31.700 -1.123 0.000 0.799 57 G N 3.299 111.770 108.800 -0.548 0.000 2.513 57 G HA2 -0.314 3.646 3.960 0.000 0.000 0.219 57 G HA3 -0.314 3.646 3.960 0.000 0.000 0.219 57 G C 1.413 176.089 174.900 -0.375 0.000 1.160 57 G CA 1.363 46.055 45.100 -0.679 0.000 0.767 57 G HN 0.493 nan 8.290 nan 0.000 0.571 58 V N -0.624 119.086 119.914 -0.341 0.000 2.594 58 V HA -0.047 4.073 4.120 0.000 0.000 0.253 58 V C 2.648 178.654 176.094 -0.147 0.000 1.069 58 V CA 1.737 63.961 62.300 -0.127 0.000 1.082 58 V CB -0.506 31.260 31.823 -0.095 0.000 0.680 58 V HN 0.368 nan 8.190 nan 0.000 0.469 59 L N -0.532 120.502 121.223 -0.316 0.000 2.217 59 L HA -0.007 4.334 4.340 0.000 0.000 0.211 59 L C 2.620 179.417 176.870 -0.122 0.000 1.107 59 L CA 1.477 56.116 54.840 -0.334 0.000 0.783 59 L CB -0.490 41.185 42.059 -0.640 0.000 0.919 59 L HN 0.297 nan 8.230 nan 0.000 0.442 60 I N -0.008 120.550 120.570 -0.020 0.000 2.179 60 I HA -0.311 3.859 4.170 0.000 0.000 0.242 60 I C 2.435 178.627 176.117 0.124 0.000 1.088 60 I CA 1.345 62.764 61.300 0.198 0.000 1.357 60 I CB -0.307 37.836 38.000 0.238 0.000 1.051 60 I HN 0.204 nan 8.210 nan 0.000 0.409 61 L N 0.442 121.711 121.223 0.076 0.000 2.042 61 L HA -0.239 4.101 4.340 0.000 0.000 0.210 61 L C 2.632 179.419 176.870 -0.137 0.000 1.076 61 L CA 1.475 56.312 54.840 -0.004 0.000 0.749 61 L CB -0.660 41.422 42.059 0.038 0.000 0.893 61 L HN 0.250 nan 8.230 nan 0.000 0.432 62 E N 0.745 120.864 120.200 -0.134 0.000 2.110 62 E HA -0.068 4.282 4.350 0.000 0.000 0.193 62 E C 1.348 177.753 176.600 -0.324 0.000 0.988 62 E CA 0.830 57.111 56.400 -0.199 0.000 0.804 62 E CB -0.327 29.281 29.700 -0.154 0.000 0.745 62 E HN 0.334 nan 8.360 nan 0.000 0.458 66 Q N 0.270 119.725 119.800 -0.573 0.000 2.123 66 Q HA -0.060 4.280 4.340 0.000 0.000 0.199 66 Q C 1.828 177.612 176.000 -0.360 0.000 0.966 66 Q CA 1.952 57.478 55.803 -0.461 0.000 0.845 66 Q CB -0.136 28.299 28.738 -0.505 0.000 0.907 66 Q HN 0.697 nan 8.270 nan 0.000 0.439 67 T N -0.025 114.278 114.554 -0.419 0.000 2.746 67 T HA -0.136 4.214 4.350 0.000 0.000 0.267 67 T C 1.786 176.343 174.700 -0.238 0.000 1.039 67 T CA 1.275 63.201 62.100 -0.290 0.000 1.142 67 T CB -0.602 68.091 68.868 -0.292 0.000 0.866 67 T HN 0.525 nan 8.240 nan 0.000 0.444 68 G N 0.973 109.556 108.800 -0.362 0.000 2.432 68 G HA2 -0.042 3.918 3.960 0.000 0.000 0.219 68 G HA3 -0.042 3.918 3.960 0.000 0.000 0.219 68 G C 1.700 176.448 174.900 -0.253 0.000 1.135 68 G CA 0.920 45.732 45.100 -0.480 0.000 0.767 68 G HN 0.569 nan 8.290 nan 0.000 0.550 69 G N 0.804 109.527 108.800 -0.127 0.000 2.446 69 G HA2 -0.196 3.764 3.960 0.000 0.000 0.217 69 G HA3 -0.196 3.764 3.960 0.000 0.000 0.217 69 G C 1.994 176.921 174.900 0.045 0.000 1.168 69 G CA 2.216 47.312 45.100 -0.007 0.000 0.771 69 G HN 0.848 nan 8.290 nan 0.000 0.551 70 V N -0.433 119.512 119.914 0.052 0.000 2.427 70 V HA -0.050 4.070 4.120 0.000 0.000 0.248 70 V C 2.570 178.695 176.094 0.052 0.000 1.051 70 V CA 1.844 64.210 62.300 0.110 0.000 1.048 70 V CB -0.549 31.291 31.823 0.027 0.000 0.666 70 V HN 0.206 nan 8.190 nan 0.000 0.456 71 L N 1.646 122.855 121.223 -0.023 0.000 2.012 71 L HA 0.008 4.348 4.340 0.000 0.000 0.210 71 L C 2.700 179.476 176.870 -0.156 0.000 1.073 71 L CA 2.571 57.394 54.840 -0.029 0.000 0.748 71 L CB -1.299 40.778 42.059 0.030 0.000 0.891 71 L HN 0.388 nan 8.230 nan 0.000 0.431 72 A N -0.810 121.802 122.820 -0.347 0.000 1.851 72 A HA -0.268 4.052 4.320 0.000 0.000 0.216 72 A C 2.252 179.604 177.584 -0.387 0.000 1.195 72 A CA 2.172 53.749 52.037 -0.767 0.000 0.622 72 A CB -1.382 17.070 19.000 -0.913 0.000 0.831 72 A HN 0.487 nan 8.150 nan 0.000 0.444 73 F N 0.174 120.019 119.950 -0.175 0.000 2.250 73 F HA -0.157 4.370 4.527 0.000 0.000 0.301 73 F C 2.197 177.974 175.800 -0.039 0.000 1.077 73 F CA 1.274 59.230 58.000 -0.074 0.000 1.348 73 F CB 0.117 39.091 39.000 -0.043 0.000 1.040 73 F HN 0.238 nan 8.300 nan 0.000 0.509 74 E N -0.204 120.074 120.200 0.131 0.000 2.489 74 E HA 0.098 4.448 4.350 0.000 0.000 0.193 74 E C 0.251 176.907 176.600 0.093 0.000 1.057 74 E CA 0.241 56.700 56.400 0.098 0.000 0.866 74 E CB 0.231 29.974 29.700 0.072 0.000 0.916 74 E HN 0.238 nan 8.360 nan 0.000 0.500 84 S N 1.946 117.677 115.700 0.051 0.000 2.665 84 S HA 0.315 4.785 4.470 0.000 0.000 0.230 84 S C -0.847 173.814 174.600 0.102 0.000 1.326 84 S CA -0.296 57.936 58.200 0.053 0.000 1.055 84 S CB -0.004 63.214 63.200 0.029 0.000 1.178 84 S HN 0.545 nan 8.310 nan 0.000 0.489 85 K N 0.311 120.821 120.400 0.183 0.000 2.670 85 K HA 0.605 4.925 4.320 0.000 0.000 0.289 85 K C -1.723 175.061 176.600 0.307 0.000 1.045 85 K CA -1.071 55.331 56.287 0.192 0.000 0.834 85 K CB 0.702 33.288 32.500 0.144 0.000 1.531 85 K HN 0.112 nan 8.250 nan 0.000 0.376 86 V N -0.018 120.004 119.914 0.181 0.000 2.823 86 V HA 0.551 4.671 4.120 0.000 0.000 0.312 86 V C -0.720 175.392 176.094 0.030 0.000 1.072 86 V CA -1.060 61.350 62.300 0.184 0.000 0.937 86 V CB 1.779 33.680 31.823 0.129 0.000 1.013 86 V HN 0.531 nan 8.190 nan 0.000 0.430 87 V N 3.463 123.377 119.914 -0.001 0.000 2.293 87 V HA 0.315 4.435 4.120 0.000 0.000 0.275 87 V C -0.995 175.196 176.094 0.162 0.000 1.021 87 V CA -0.445 61.794 62.300 -0.102 0.000 0.815 87 V CB 0.740 32.335 31.823 -0.380 0.000 1.025 87 V HN 0.779 nan 8.190 nan 0.000 0.448 88 Y N 5.424 125.710 120.300 -0.023 0.000 2.341 88 Y HA 0.549 5.099 4.550 -0.000 0.000 0.340 88 Y C -0.479 175.419 175.900 -0.004 0.000 0.997 88 Y CA -1.916 56.217 58.100 0.055 0.000 1.149 88 Y CB 0.990 39.469 38.460 0.032 0.000 1.171 88 Y HN 0.523 nan 8.280 nan 0.000 0.494 89 F N 4.746 124.628 119.950 -0.114 0.000 2.413 89 F HA 0.162 4.689 4.527 -0.000 0.000 0.359 89 F C 1.407 176.976 175.800 -0.386 0.000 1.122 89 F CA 0.083 57.983 58.000 -0.168 0.000 1.160 89 F CB 1.123 40.080 39.000 -0.073 0.000 1.146 89 F HN 0.607 nan 8.300 nan 0.000 0.514 90 T N -0.574 113.825 114.554 -0.259 0.000 3.040 90 T HA 0.420 4.770 4.350 0.000 0.000 0.250 90 T C 0.629 175.266 174.700 -0.105 0.000 1.058 90 T CA 0.108 62.022 62.100 -0.310 0.000 0.988 90 T CB 0.248 68.950 68.868 -0.277 0.000 0.993 90 T HN 0.613 nan 8.240 nan 0.000 0.519 91 G N 0.546 109.344 108.800 -0.005 0.000 2.746 91 G HA2 0.645 4.605 3.960 0.000 0.000 0.297 91 G HA3 0.645 4.605 3.960 0.000 0.000 0.297 91 G C -1.745 173.209 174.900 0.090 0.000 1.426 91 G CA -0.913 44.207 45.100 0.033 0.000 0.989 91 G HN 0.355 nan 8.290 nan 0.000 0.520 92 I N 1.088 121.696 120.570 0.063 0.000 2.582 92 I HA 0.494 4.664 4.170 0.000 0.000 0.292 92 I C -1.458 174.680 176.117 0.035 0.000 1.066 92 I CA -0.732 60.605 61.300 0.063 0.000 1.053 92 I CB 2.793 40.821 38.000 0.047 0.000 1.241 92 I HN 0.349 nan 8.210 nan 0.000 0.421 93 D N 2.798 123.215 120.400 0.028 0.000 2.661 93 D HA 0.479 5.119 4.640 0.000 0.000 0.228 93 D C 0.342 176.635 176.300 -0.011 0.000 1.183 93 D CA 0.232 54.238 54.000 0.010 0.000 0.844 93 D CB 2.328 43.138 40.800 0.017 0.000 1.555 93 D HN 0.790 nan 8.370 nan 0.000 0.453 94 G N 1.174 109.959 108.800 -0.025 0.000 2.356 94 G HA2 -0.008 3.952 3.960 0.000 0.000 0.296 94 G HA3 -0.008 3.952 3.960 0.000 0.000 0.296 94 G C 0.333 175.177 174.900 -0.094 0.000 1.022 94 G CA 0.573 45.646 45.100 -0.046 0.000 0.961 94 G HN 0.686 nan 8.290 nan 0.000 0.510 95 A N -0.273 122.468 122.820 -0.131 0.000 2.409 95 A HA 0.710 5.030 4.320 0.000 0.000 0.262 95 A C 0.506 177.840 177.584 -0.416 0.000 1.113 95 A CA 0.204 52.081 52.037 -0.267 0.000 0.790 95 A CB 0.603 19.451 19.000 -0.254 0.000 1.046 95 A HN 0.505 nan 8.150 nan 0.000 0.496 96 K N 1.422 121.500 120.400 -0.537 0.000 2.468 96 K HA 0.560 4.880 4.320 0.000 0.000 0.252 96 K C -1.682 174.514 176.600 -0.672 0.000 0.932 96 K CA -0.146 55.847 56.287 -0.489 0.000 0.794 96 K CB 2.041 34.411 32.500 -0.216 0.000 1.241 96 K HN 0.591 nan 8.250 nan 0.000 0.428 97 F N 1.886 121.836 119.950 0.000 0.000 2.436 97 F HA 0.480 5.008 4.527 0.000 0.000 0.340 97 F C 1.416 177.219 175.800 0.006 0.000 1.113 97 F CA -0.847 57.154 58.000 0.002 0.000 1.022 97 F CB 1.442 40.452 39.000 0.016 0.000 1.128 97 F HN 0.341 nan 8.300 nan 0.000 0.466 98 R N 1.082 121.675 120.500 0.154 0.000 2.009 98 R HA 0.268 4.609 4.340 0.000 0.000 0.206 98 R C -0.054 176.305 176.300 0.098 0.000 1.356 98 R CA 0.308 56.458 56.100 0.084 0.000 1.088 98 R CB 0.068 30.385 30.300 0.029 0.000 0.959 98 R HN 0.591 nan 8.270 nan 0.000 0.469 99 N N 1.276 120.030 118.700 0.090 0.000 2.328 99 N HA 0.354 5.094 4.740 0.000 0.000 0.299 99 N C -2.561 173.006 175.510 0.094 0.000 1.179 99 N CA -1.331 51.768 53.050 0.083 0.000 0.793 99 N CB 2.029 40.554 38.487 0.063 0.000 1.366 99 N HN 0.065 nan 8.380 nan 0.000 0.493 100 P HA 0.095 nan 4.420 nan 0.000 0.269 100 P C -0.575 176.779 177.300 0.091 0.000 1.209 100 P CA -0.103 63.054 63.100 0.095 0.000 0.776 100 P CB 0.846 32.599 31.700 0.088 0.000 0.876 101 V N 4.336 124.323 119.914 0.122 0.000 2.435 101 V HA 0.432 4.552 4.120 0.000 0.000 0.290 101 V C 0.673 176.844 176.094 0.128 0.000 1.030 101 V CA -0.553 61.816 62.300 0.114 0.000 0.881 101 V CB 1.396 33.317 31.823 0.162 0.000 0.983 101 V HN 0.556 nan 8.190 nan 0.000 0.445 102 R N 3.700 124.222 120.500 0.037 0.000 2.854 102 R HA 0.528 4.869 4.340 0.000 0.000 0.271 102 R C -2.962 173.259 176.300 -0.132 0.000 0.994 102 R CA -2.402 53.673 56.100 -0.043 0.000 0.945 102 R CB 1.326 31.587 30.300 -0.064 0.000 1.194 102 R HN 0.326 nan 8.270 nan 0.000 0.476 103 P HA -0.023 nan 4.420 nan 0.000 0.264 103 P C 0.709 177.908 177.300 -0.168 0.000 1.183 103 P CA 1.342 64.249 63.100 -0.322 0.000 0.763 103 P CB 0.342 31.758 31.700 -0.472 0.000 0.807 104 G N 1.855 110.584 108.800 -0.119 0.000 2.232 104 G HA2 -0.167 3.793 3.960 0.000 0.000 0.226 104 G HA3 -0.167 3.793 3.960 0.000 0.000 0.226 104 G C -0.153 174.698 174.900 -0.081 0.000 0.996 104 G CA -0.376 44.671 45.100 -0.087 0.000 0.626 104 G HN 0.505 nan 8.290 nan 0.000 0.509 105 D N 0.636 120.984 120.400 -0.088 0.000 2.345 105 D HA 0.432 5.072 4.640 0.000 0.000 0.247 105 D C 0.606 176.840 176.300 -0.110 0.000 1.108 105 D CA -0.155 53.793 54.000 -0.087 0.000 0.894 105 D CB 0.961 41.717 40.800 -0.074 0.000 1.203 105 D HN 0.334 nan 8.370 nan 0.000 0.430 106 R N 2.164 122.589 120.500 -0.124 0.000 2.202 106 R HA 0.232 4.572 4.340 0.000 0.000 0.334 106 R C -0.775 175.431 176.300 -0.157 0.000 1.036 106 R CA -0.788 55.214 56.100 -0.163 0.000 0.878 106 R CB 0.330 30.470 30.300 -0.267 0.000 1.067 106 R HN 0.230 nan 8.270 nan 0.000 0.457 107 L N 5.658 126.775 121.223 -0.178 0.000 2.282 107 L HA 0.257 4.597 4.340 0.000 0.000 0.287 107 L C -1.077 175.573 176.870 -0.367 0.000 1.075 107 L CA -0.060 54.631 54.840 -0.249 0.000 0.839 107 L CB 0.849 42.718 42.059 -0.316 0.000 1.219 107 L HN 0.516 nan 8.230 nan 0.000 0.434 108 D N 5.030 125.309 120.400 -0.201 0.000 2.277 108 D HA 0.191 4.831 4.640 0.000 0.000 0.249 108 D C -0.791 175.462 176.300 -0.079 0.000 1.134 108 D CA 0.440 54.380 54.000 -0.101 0.000 0.863 108 D CB 0.631 41.460 40.800 0.048 0.000 1.143 108 D HN 0.410 nan 8.370 nan 0.000 0.458 109 Y N 0.876 121.264 120.300 0.147 0.000 2.361 109 Y HA 0.345 4.895 4.550 -0.000 0.000 0.332 109 Y C 1.178 177.152 175.900 0.123 0.000 1.101 109 Y CA -0.558 57.602 58.100 0.101 0.000 1.137 109 Y CB 1.717 40.197 38.460 0.034 0.000 1.207 109 Y HN 0.167 nan 8.280 nan 0.000 0.463 113 V N 3.643 123.669 119.914 0.188 0.000 2.427 113 V HA 0.174 4.294 4.120 0.000 0.000 0.268 113 V C 1.090 177.188 176.094 0.007 0.000 1.046 113 V CA -0.025 62.298 62.300 0.039 0.000 0.970 113 V CB 0.784 32.653 31.823 0.077 0.000 1.001 113 V HN 0.822 nan 8.190 nan 0.000 0.476 114 V N 3.112 123.003 119.914 -0.038 0.000 2.685 114 V HA 0.207 4.327 4.120 0.000 0.000 0.244 114 V C 0.803 176.854 176.094 -0.072 0.000 1.054 114 V CA 0.968 63.252 62.300 -0.027 0.000 1.076 114 V CB -0.330 31.488 31.823 -0.007 0.000 0.725 114 V HN 0.741 nan 8.190 nan 0.000 0.467 115 K N 1.229 121.550 120.400 -0.130 0.000 2.502 115 K HA 0.422 4.742 4.320 0.000 0.000 0.257 115 K C -1.433 174.998 176.600 -0.282 0.000 0.938 115 K CA -0.371 55.815 56.287 -0.169 0.000 0.819 115 K CB 2.729 35.144 32.500 -0.141 0.000 1.333 115 K HN 0.253 nan 8.250 nan 0.000 0.434 116 N N 2.015 120.509 118.700 -0.342 0.000 2.454 116 N HA 0.274 5.014 4.740 0.000 0.000 0.291 116 N C -1.561 173.670 175.510 -0.466 0.000 1.079 116 N CA -0.394 52.300 53.050 -0.593 0.000 0.893 116 N CB 1.849 39.882 38.487 -0.755 0.000 1.512 116 N HN 0.540 nan 8.380 nan 0.000 0.497 117 R N 3.585 123.805 120.500 -0.467 0.000 2.539 117 R HA 0.384 4.724 4.340 0.000 0.000 0.295 117 R C 0.809 176.939 176.300 -0.283 0.000 1.138 117 R CA 0.368 56.286 56.100 -0.303 0.000 0.936 117 R CB 0.553 30.729 30.300 -0.206 0.000 1.182 117 R HN 0.811 nan 8.270 nan 0.000 0.459 118 G N 3.682 112.336 108.800 -0.244 0.000 2.692 118 G HA2 -0.476 3.484 3.960 0.000 0.000 0.339 118 G HA3 -0.476 3.484 3.960 0.000 0.000 0.339 118 G C 0.131 174.910 174.900 -0.201 0.000 1.226 118 G CA 0.924 45.918 45.100 -0.176 0.000 0.979 118 G HN 0.614 nan 8.290 nan 0.000 0.549 122 I N 3.437 123.812 120.570 -0.326 0.000 2.466 122 I HA 0.498 4.668 4.170 0.000 0.000 0.289 122 I C -1.017 174.933 176.117 -0.279 0.000 1.026 122 I CA -0.912 60.278 61.300 -0.185 0.000 1.078 122 I CB 0.997 38.947 38.000 -0.084 0.000 1.249 122 I HN 0.141 nan 8.210 nan 0.000 0.429 123 F N 4.509 124.537 119.950 0.130 0.000 2.508 123 F HA 0.470 4.997 4.527 0.001 0.000 0.325 123 F C 0.335 176.192 175.800 0.096 0.000 1.090 123 F CA -0.889 57.190 58.000 0.130 0.000 0.945 123 F CB 1.493 40.589 39.000 0.160 0.000 1.156 123 F HN 0.255 nan 8.300 nan 0.000 0.463 124 K N 1.588 122.151 120.400 0.272 0.000 2.248 124 K HA 0.605 4.925 4.320 0.000 0.000 0.281 124 K C -0.328 176.385 176.600 0.187 0.000 1.054 124 K CA -0.237 56.158 56.287 0.180 0.000 0.903 124 K CB 0.946 33.524 32.500 0.130 0.000 1.077 124 K HN 0.937 nan 8.250 nan 0.000 0.474 125 G N 3.301 112.180 108.800 0.131 0.000 2.495 125 G HA2 0.437 4.397 3.960 0.000 0.000 0.318 125 G HA3 0.437 4.397 3.960 0.000 0.000 0.318 125 G C -1.320 173.612 174.900 0.053 0.000 1.257 125 G CA -0.428 44.729 45.100 0.095 0.000 0.962 125 G HN 0.585 nan 8.290 nan 0.000 0.483 126 Q N -0.606 119.234 119.800 0.066 0.000 2.379 126 Q HA 0.663 5.003 4.340 0.000 0.000 0.278 126 Q C -0.868 175.109 176.000 -0.039 0.000 1.068 126 Q CA -0.864 54.913 55.803 -0.044 0.000 0.816 126 Q CB 2.919 31.646 28.738 -0.018 0.000 1.387 126 Q HN 0.809 nan 8.270 nan 0.000 0.413 127 A N 1.916 124.604 122.820 -0.219 0.000 2.355 127 A HA 0.868 5.188 4.320 0.000 0.000 0.317 127 A C -1.534 175.805 177.584 -0.410 0.000 1.094 127 A CA -0.352 51.603 52.037 -0.137 0.000 0.764 127 A CB 0.666 19.662 19.000 -0.006 0.000 1.230 127 A HN 0.575 nan 8.150 nan 0.000 0.448 128 F N 0.735 120.675 119.950 -0.017 0.000 2.577 128 F HA 0.644 5.171 4.527 -0.000 0.000 0.318 128 F C -0.107 175.659 175.800 -0.058 0.000 1.065 128 F CA -0.749 57.237 58.000 -0.023 0.000 0.929 128 F CB 2.662 41.651 39.000 -0.019 0.000 1.237 128 F HN 0.277 nan 8.300 nan 0.000 0.468 129 V N 1.506 121.519 119.914 0.164 0.000 2.447 129 V HA 0.270 4.390 4.120 0.000 0.000 0.292 129 V C -1.192 174.942 176.094 0.066 0.000 1.021 129 V CA -1.114 61.223 62.300 0.061 0.000 0.850 129 V CB 1.198 33.034 31.823 0.022 0.000 1.005 129 V HN 0.837 nan 8.190 nan 0.000 0.426 130 D N 3.886 124.297 120.400 0.020 0.000 2.772 130 D HA -0.163 4.477 4.640 0.000 0.000 0.233 130 D C 1.326 177.633 176.300 0.013 0.000 1.143 130 D CA 1.916 55.914 54.000 -0.003 0.000 0.700 130 D CB -1.264 39.533 40.800 -0.005 0.000 1.076 130 D HN 1.448 nan 8.370 nan 0.000 0.430 131 G N -0.675 108.135 108.800 0.017 0.000 2.162 131 G HA2 -0.390 3.570 3.960 0.000 0.000 0.260 131 G HA3 -0.390 3.570 3.960 0.000 0.000 0.260 131 G C 0.052 175.068 174.900 0.194 0.000 0.976 131 G CA 0.249 45.321 45.100 -0.046 0.000 0.655 131 G HN 0.592 nan 8.290 nan 0.000 0.533 132 N N 0.384 119.261 118.700 0.296 0.000 2.426 132 N HA 0.411 5.151 4.740 0.000 0.000 0.257 132 N C 0.329 176.025 175.510 0.310 0.000 1.002 132 N CA -0.701 52.517 53.050 0.280 0.000 0.942 132 N CB 0.777 39.342 38.487 0.131 0.000 1.112 132 N HN 0.178 nan 8.380 nan 0.000 0.499 133 L N 4.265 125.595 121.223 0.178 0.000 2.559 133 L HA -0.046 4.294 4.340 0.000 0.000 0.274 133 L C 1.281 178.043 176.870 -0.181 0.000 1.205 133 L CA 0.358 54.980 54.840 -0.363 0.000 0.907 133 L CB 0.766 42.697 42.059 -0.213 0.000 1.153 133 L HN 0.517 nan 8.230 nan 0.000 0.490 134 V N 1.408 121.187 119.914 -0.224 0.000 3.484 134 V HA 0.548 4.668 4.120 0.000 0.000 0.252 134 V C 0.449 176.541 176.094 -0.002 0.000 1.282 134 V CA 0.521 62.791 62.300 -0.049 0.000 1.104 134 V CB 0.397 32.225 31.823 0.008 0.000 0.868 134 V HN 0.745 nan 8.190 nan 0.000 0.457 135 A N 0.906 123.675 122.820 -0.086 0.000 2.594 135 A HA 0.855 5.175 4.320 0.000 0.000 0.295 135 A C -1.027 176.468 177.584 -0.148 0.000 1.071 135 A CA -0.120 51.883 52.037 -0.056 0.000 0.685 135 A CB 1.702 20.766 19.000 0.107 0.000 1.285 135 A HN 0.698 nan 8.150 nan 0.000 0.405 136 E N -0.102 119.993 120.200 -0.175 0.000 2.390 136 E HA 0.784 5.134 4.350 0.000 0.000 0.280 136 E C -0.823 175.698 176.600 -0.132 0.000 0.992 136 E CA -0.673 55.649 56.400 -0.129 0.000 0.790 136 E CB 1.874 31.505 29.700 -0.114 0.000 1.248 136 E HN 2.056 nan 8.360 nan 0.000 0.447 137 A N 1.270 124.053 122.820 -0.061 0.000 2.567 137 A HA 0.483 4.803 4.320 0.000 0.000 0.291 137 A C -1.700 175.901 177.584 0.028 0.000 1.048 137 A CA -0.790 51.222 52.037 -0.041 0.000 0.661 137 A CB 1.833 20.798 19.000 -0.057 0.000 1.288 137 A HN 0.614 nan 8.150 nan 0.000 0.424 138 E N 0.805 121.033 120.200 0.047 0.000 2.133 138 E HA 0.596 4.946 4.350 0.000 0.000 0.274 138 E C -1.267 175.421 176.600 0.145 0.000 0.930 138 E CA -0.427 56.034 56.400 0.102 0.000 0.770 138 E CB 0.965 30.709 29.700 0.072 0.000 1.104 138 E HN 0.523 nan 8.360 nan 0.000 0.403 139 L N 3.670 125.049 121.223 0.260 0.000 2.329 139 L HA 0.519 4.859 4.340 0.000 0.000 0.279 139 L C -0.031 177.085 176.870 0.410 0.000 1.014 139 L CA -0.856 54.198 54.840 0.357 0.000 0.814 139 L CB 1.505 43.834 42.059 0.451 0.000 1.257 139 L HN 0.300 nan 8.230 nan 0.000 0.424 140 K N 2.387 122.943 120.400 0.261 0.000 2.206 140 K HA 0.816 5.136 4.320 0.000 0.000 0.264 140 K C -1.062 175.493 176.600 -0.074 0.000 0.967 140 K CA -0.258 56.094 56.287 0.108 0.000 0.844 140 K CB 1.980 34.503 32.500 0.039 0.000 1.099 140 K HN 0.816 nan 8.250 nan 0.000 0.441 144 V N 0.000 119.943 119.914 0.049 0.000 2.409 144 V HA 0.000 4.120 4.120 0.000 0.000 0.244 144 V CA 0.000 62.327 62.300 0.046 0.000 1.235 144 V CB 0.000 31.838 31.823 0.026 0.000 1.184 144 V HN 0.000 nan 8.190 nan 0.000 0.556