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_B DATA FIRST_RESID 2 DATA SEQUENCE IDVXQIQEIL PHRYPFLLVD KITELKVKEV VLGYKNISIS DHVFXGHFPG DATA SEQUENCE HPIYPGVLIL EGXAQTGGVL AFESXEXXXX PKSKVVYFTG IDGAKFRNPV DATA SEQUENCE RPGDRLDYEX SVVKNRGNXW IFKGQAFVDG NLVAEAELKA XIVD 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 0.000 176.097 176.117 -0.033 0.000 1.063 2 I CA 0.000 61.290 61.300 -0.016 0.000 1.566 2 I CB 0.000 37.989 38.000 -0.018 0.000 1.214 3 D N 5.690 126.072 120.400 -0.030 0.000 2.433 3 D HA 0.489 5.154 4.640 0.042 0.000 0.255 3 D C 0.351 176.623 176.300 -0.047 0.000 1.226 3 D CA -0.296 53.680 54.000 -0.040 0.000 1.015 3 D CB 0.585 41.371 40.800 -0.024 0.000 1.091 3 D HN 0.163 nan 8.370 nan 0.000 0.527 7 I N 1.885 122.431 120.570 -0.040 0.000 2.163 7 I HA -0.318 3.878 4.170 0.042 0.000 0.243 7 I C 2.096 178.186 176.117 -0.044 0.000 1.085 7 I CA 1.711 62.983 61.300 -0.047 0.000 1.347 7 I CB -0.106 37.859 38.000 -0.057 0.000 1.044 7 I HN 0.286 nan 8.210 nan 0.000 0.408 8 Q N 0.182 119.965 119.800 -0.029 0.000 2.364 8 Q HA -0.223 4.143 4.340 0.042 0.000 0.209 8 Q C 1.830 177.809 176.000 -0.036 0.000 0.977 8 Q CA 1.077 56.870 55.803 -0.017 0.000 0.885 8 Q CB -0.024 28.714 28.738 -0.001 0.000 0.941 8 Q HN 0.538 nan 8.270 nan 0.000 0.464 9 E N -0.344 119.827 120.200 -0.049 0.000 2.299 9 E HA -0.061 4.314 4.350 0.042 0.000 0.193 9 E C 1.372 177.905 176.600 -0.112 0.000 0.998 9 E CA 0.456 56.817 56.400 -0.064 0.000 0.851 9 E CB 0.315 29.986 29.700 -0.050 0.000 0.795 9 E HN 0.355 nan 8.360 nan 0.000 0.492 10 I N 0.177 120.670 120.570 -0.129 0.000 2.681 10 I HA -0.010 4.185 4.170 0.042 0.000 0.247 10 I C 0.713 176.638 176.117 -0.321 0.000 1.091 10 I CA 0.080 61.239 61.300 -0.234 0.000 1.442 10 I CB 0.393 38.316 38.000 -0.128 0.000 1.219 10 I HN -0.074 nan 8.210 nan 0.000 0.451 11 L N 2.502 123.645 121.223 -0.133 0.000 2.371 11 L HA 0.149 4.514 4.340 0.042 0.000 0.272 11 L C -1.521 175.385 176.870 0.061 0.000 1.124 11 L CA -1.266 53.570 54.840 -0.006 0.000 0.816 11 L CB 0.396 42.453 42.059 -0.004 0.000 1.129 11 L HN -0.015 nan 8.230 nan 0.000 0.448 12 P HA -0.019 nan 4.420 nan 0.000 0.240 12 P C 0.115 177.492 177.300 0.129 0.000 1.190 12 P CA 0.518 63.670 63.100 0.088 0.000 0.781 12 P CB 0.120 31.837 31.700 0.028 0.000 0.931 13 H N 1.051 120.147 119.070 0.043 0.000 3.001 13 H HA 0.172 4.752 4.556 0.041 0.000 0.334 13 H C 0.623 175.989 175.328 0.064 0.000 1.034 13 H CA -0.049 56.043 56.048 0.073 0.000 1.420 13 H CB 0.593 30.413 29.762 0.098 0.000 1.405 13 H HN -0.060 nan 8.280 nan 0.000 0.593 14 R N 1.387 121.997 120.500 0.184 0.000 2.912 14 R HA 0.121 4.486 4.340 0.042 0.000 0.262 14 R C -0.762 175.652 176.300 0.189 0.000 1.057 14 R CA -1.279 54.916 56.100 0.159 0.000 0.981 14 R CB 0.916 31.285 30.300 0.114 0.000 1.201 14 R HN 0.597 nan 8.270 nan 0.000 0.484 15 Y N 2.817 123.160 120.300 0.072 0.000 2.702 15 Y HA 0.076 4.647 4.550 0.036 0.000 0.336 15 Y C -1.236 174.699 175.900 0.059 0.000 1.235 15 Y CA -0.626 57.515 58.100 0.069 0.000 1.492 15 Y CB 0.552 39.035 38.460 0.038 0.000 1.308 15 Y HN 0.356 nan 8.280 nan 0.000 0.589 16 P HA 0.144 nan 4.420 nan 0.000 0.249 16 P C -0.710 176.557 177.300 -0.055 0.000 1.583 16 P CA 0.607 63.224 63.100 -0.805 0.000 0.988 16 P CB -0.300 30.844 31.700 -0.927 0.000 1.530 17 F N 0.167 120.057 119.950 -0.101 0.000 2.810 17 F HA 0.287 4.838 4.527 0.040 0.000 0.353 17 F C -0.137 175.718 175.800 0.091 0.000 1.227 17 F CA -0.672 57.329 58.000 0.001 0.000 1.210 17 F CB 0.817 39.809 39.000 -0.014 0.000 1.039 17 F HN -0.228 nan 8.300 nan 0.000 0.509 18 L N 2.595 123.883 121.223 0.107 0.000 2.270 18 L HA 0.383 4.749 4.340 0.042 0.000 0.286 18 L C -0.276 176.583 176.870 -0.017 0.000 1.059 18 L CA 0.201 55.083 54.840 0.069 0.000 0.839 18 L CB 0.503 42.630 42.059 0.114 0.000 1.221 18 L HN 0.220 nan 8.230 nan 0.000 0.431 19 L N 5.885 127.045 121.223 -0.105 0.000 2.872 19 L HA 0.349 4.714 4.340 0.042 0.000 0.245 19 L C -0.518 176.339 176.870 -0.021 0.000 1.211 19 L CA -0.209 54.586 54.840 -0.075 0.000 1.013 19 L CB 0.233 42.204 42.059 -0.146 0.000 1.326 19 L HN 0.305 nan 8.230 nan 0.000 0.525 20 V N -1.138 118.742 119.914 -0.057 0.000 2.483 20 V HA 0.266 4.411 4.120 0.042 0.000 0.297 20 V C 0.080 176.131 176.094 -0.073 0.000 1.027 20 V CA -0.527 61.752 62.300 -0.034 0.000 0.855 20 V CB 2.242 33.990 31.823 -0.124 0.000 0.995 20 V HN 0.067 nan 8.190 nan 0.000 0.424 21 D N 2.435 122.756 120.400 -0.131 0.000 2.301 21 D HA 0.119 4.785 4.640 0.042 0.000 0.206 21 D C 0.610 176.742 176.300 -0.281 0.000 0.979 21 D CA 0.871 54.760 54.000 -0.185 0.000 0.874 21 D CB 0.857 41.554 40.800 -0.171 0.000 0.968 21 D HN 0.554 nan 8.370 nan 0.000 0.510 22 K N 0.050 120.190 120.400 -0.433 0.000 2.578 22 K HA 0.368 4.713 4.320 0.042 0.000 0.269 22 K C -1.863 174.575 176.600 -0.270 0.000 0.941 22 K CA -0.513 55.549 56.287 -0.376 0.000 0.847 22 K CB 1.802 33.999 32.500 -0.506 0.000 1.397 22 K HN -0.226 nan 8.250 nan 0.000 0.422 23 I N 3.790 124.289 120.570 -0.120 0.000 2.330 23 I HA 0.146 4.341 4.170 0.042 0.000 0.289 23 I C 1.208 177.330 176.117 0.008 0.000 1.001 23 I CA -0.431 60.847 61.300 -0.037 0.000 1.193 23 I CB 1.915 39.899 38.000 -0.026 0.000 1.345 23 I HN 0.890 nan 8.210 nan 0.000 0.461 24 T N 1.314 115.905 114.554 0.062 0.000 3.044 24 T HA 0.229 4.604 4.350 0.042 0.000 0.255 24 T C 0.520 175.256 174.700 0.061 0.000 1.073 24 T CA 0.313 62.464 62.100 0.085 0.000 1.125 24 T CB 0.184 69.139 68.868 0.144 0.000 0.908 24 T HN 0.523 nan 8.240 nan 0.000 0.480 25 E N 0.385 120.619 120.200 0.057 0.000 2.321 25 E HA 0.602 4.977 4.350 0.042 0.000 0.278 25 E C -2.167 174.460 176.600 0.044 0.000 0.902 25 E CA -0.879 55.549 56.400 0.048 0.000 0.758 25 E CB 2.555 32.286 29.700 0.052 0.000 1.213 25 E HN 0.129 nan 8.360 nan 0.000 0.426 26 L N 2.579 123.825 121.223 0.038 0.000 2.596 26 L HA 0.537 4.902 4.340 0.042 0.000 0.265 26 L C -1.966 174.928 176.870 0.039 0.000 0.962 26 L CA -0.663 54.200 54.840 0.037 0.000 0.891 26 L CB 1.367 43.441 42.059 0.026 0.000 1.248 26 L HN 0.389 nan 8.230 nan 0.000 0.410 27 K N 4.060 124.489 120.400 0.049 0.000 2.367 27 K HA 0.598 4.943 4.320 0.042 0.000 0.263 27 K C -0.368 176.269 176.600 0.060 0.000 1.000 27 K CA -0.493 55.825 56.287 0.052 0.000 0.891 27 K CB 1.203 33.736 32.500 0.055 0.000 1.117 27 K HN 0.535 nan 8.250 nan 0.000 0.443 28 V N 1.969 121.917 119.914 0.056 0.000 2.720 28 V HA 0.029 4.174 4.120 0.042 0.000 0.307 28 V C 0.239 176.391 176.094 0.097 0.000 1.071 28 V CA 0.082 62.420 62.300 0.062 0.000 1.199 28 V CB 0.171 32.030 31.823 0.060 0.000 0.900 28 V HN 0.971 nan 8.190 nan 0.000 0.494 29 K N 1.113 121.587 120.400 0.122 0.000 3.349 29 K HA -0.245 4.100 4.320 0.042 0.000 0.310 29 K C 0.854 177.588 176.600 0.224 0.000 1.267 29 K CA 1.705 58.138 56.287 0.244 0.000 0.920 29 K CB -1.131 31.508 32.500 0.233 0.000 1.240 29 K HN 0.987 nan 8.250 nan 0.000 0.453 30 E N -0.758 119.539 120.200 0.162 0.000 3.635 30 E HA 0.229 4.605 4.350 0.042 0.000 0.183 30 E C -0.693 175.998 176.600 0.153 0.000 1.263 30 E CA 0.392 56.879 56.400 0.144 0.000 1.427 30 E CB 1.380 31.142 29.700 0.102 0.000 1.724 30 E HN 0.021 nan 8.360 nan 0.000 0.520 31 V N 1.077 121.066 119.914 0.124 0.000 3.048 31 V HA 0.606 4.751 4.120 0.042 0.000 0.303 31 V C -1.865 174.285 176.094 0.094 0.000 1.214 31 V CA -0.672 61.702 62.300 0.123 0.000 0.984 31 V CB 2.063 33.950 31.823 0.107 0.000 1.054 31 V HN 0.005 nan 8.190 nan 0.000 0.430 32 V N 6.909 126.876 119.914 0.089 0.000 2.709 32 V HA 0.653 4.798 4.120 0.042 0.000 0.308 32 V C -1.432 174.711 176.094 0.082 0.000 1.062 32 V CA -0.560 61.776 62.300 0.061 0.000 0.901 32 V CB 1.907 33.741 31.823 0.019 0.000 1.003 32 V HN 0.875 nan 8.190 nan 0.000 0.425 33 L N 6.258 127.533 121.223 0.086 0.000 2.333 33 L HA 0.908 5.274 4.340 0.042 0.000 0.280 33 L C 0.335 177.285 176.870 0.132 0.000 1.004 33 L CA -0.051 54.862 54.840 0.122 0.000 0.820 33 L CB 1.380 43.502 42.059 0.105 0.000 1.247 33 L HN 0.884 nan 8.230 nan 0.000 0.416 34 G N 2.382 111.301 108.800 0.199 0.000 2.649 34 G HA2 0.645 4.631 3.960 0.042 0.000 0.290 34 G HA3 0.645 4.631 3.960 0.042 0.000 0.290 34 G C -2.116 172.988 174.900 0.339 0.000 1.426 34 G CA -0.388 44.828 45.100 0.193 0.000 0.794 34 G HN 0.516 nan 8.290 nan 0.000 0.483 35 Y N -1.386 119.009 120.300 0.158 0.000 2.644 35 Y HA 0.862 5.436 4.550 0.040 0.000 0.338 35 Y C -0.764 175.167 175.900 0.053 0.000 1.119 35 Y CA -1.501 56.593 58.100 -0.009 0.000 1.060 35 Y CB 2.101 40.509 38.460 -0.086 0.000 1.294 35 Y HN 0.645 nan 8.280 nan 0.000 0.472 36 K N 1.930 122.404 120.400 0.122 0.000 2.397 36 K HA 0.435 4.780 4.320 0.042 0.000 0.253 36 K C -1.546 175.123 176.600 0.116 0.000 0.932 36 K CA -0.762 55.586 56.287 0.103 0.000 0.795 36 K CB 1.134 33.689 32.500 0.092 0.000 1.159 36 K HN 0.780 nan 8.250 nan 0.000 0.424 37 N N 4.050 122.837 118.700 0.146 0.000 2.470 37 N HA 0.165 4.931 4.740 0.042 0.000 0.268 37 N C -0.674 174.823 175.510 -0.021 0.000 1.136 37 N CA -0.075 53.020 53.050 0.076 0.000 0.961 37 N CB 0.503 39.056 38.487 0.110 0.000 1.067 37 N HN 0.465 nan 8.380 nan 0.000 0.468 38 I N 0.982 121.511 120.570 -0.069 0.000 2.339 38 I HA 0.299 4.494 4.170 0.042 0.000 0.290 38 I C 0.572 176.696 176.117 0.011 0.000 0.994 38 I CA -0.413 60.839 61.300 -0.080 0.000 1.191 38 I CB 0.585 38.489 38.000 -0.160 0.000 1.343 38 I HN 0.338 nan 8.210 nan 0.000 0.458 39 S N 5.228 120.992 115.700 0.108 0.000 2.564 39 S HA 0.502 4.998 4.470 0.042 0.000 0.274 39 S C 0.665 175.344 174.600 0.131 0.000 1.124 39 S CA -0.691 57.549 58.200 0.066 0.000 0.869 39 S CB 1.404 64.637 63.200 0.055 0.000 1.105 39 S HN 0.392 nan 8.310 nan 0.000 0.472 40 I N 2.047 122.607 120.570 -0.016 0.000 3.241 40 I HA 0.151 4.347 4.170 0.042 0.000 0.280 40 I C 1.618 177.829 176.117 0.155 0.000 1.320 40 I CA 0.865 62.183 61.300 0.030 0.000 1.413 40 I CB -1.168 36.797 38.000 -0.059 0.000 1.060 40 I HN 0.406 nan 8.210 nan 0.000 0.500 41 S N -0.035 115.748 115.700 0.139 0.000 2.555 41 S HA -0.059 4.436 4.470 0.042 0.000 0.230 41 S C 0.828 175.548 174.600 0.200 0.000 0.978 41 S CA 0.410 58.695 58.200 0.141 0.000 0.934 41 S CB -0.734 62.527 63.200 0.101 0.000 0.766 41 S HN 0.571 nan 8.310 nan 0.000 0.533 42 D N 1.235 121.793 120.400 0.263 0.000 2.277 42 D HA 0.019 4.684 4.640 0.042 0.000 0.249 42 D C 1.365 177.746 176.300 0.135 0.000 1.134 42 D CA -0.306 53.823 54.000 0.215 0.000 0.863 42 D CB 0.590 41.503 40.800 0.189 0.000 1.143 42 D HN 0.368 nan 8.370 nan 0.000 0.458 43 H N 3.076 122.204 119.070 0.098 0.000 2.457 43 H HA -0.131 4.446 4.556 0.035 0.000 0.297 43 H C 1.627 176.942 175.328 -0.021 0.000 1.092 43 H CA 1.610 57.694 56.048 0.059 0.000 1.309 43 H CB -0.692 29.100 29.762 0.051 0.000 1.382 43 H HN 0.252 nan 8.280 nan 0.000 0.535 44 V N -0.862 118.538 119.914 -0.857 0.000 2.380 44 V HA -0.118 4.028 4.120 0.042 0.000 0.251 44 V C 1.575 177.428 176.094 -0.402 0.000 1.063 44 V CA 1.015 62.893 62.300 -0.702 0.000 1.055 44 V CB -1.408 29.909 31.823 -0.844 0.000 0.657 44 V HN 0.064 nan 8.190 nan 0.000 0.455 48 H N 0.283 119.164 119.070 -0.314 0.000 2.768 48 H HA 0.446 5.025 4.556 0.039 0.000 0.228 48 H C -0.557 174.406 175.328 -0.608 0.000 1.812 48 H CA 0.085 55.672 56.048 -0.769 0.000 1.273 48 H CB -0.984 28.343 29.762 -0.726 0.000 1.631 48 H HN 0.276 nan 8.280 nan 0.000 0.526 49 F N -1.406 118.541 119.950 -0.005 0.000 2.171 49 F HA -0.139 4.412 4.527 0.039 0.000 0.527 49 F C -2.593 173.250 175.800 0.072 0.000 1.295 49 F CA -1.246 56.751 58.000 -0.005 0.000 1.689 49 F CB -1.106 37.867 39.000 -0.046 0.000 2.703 49 F HN 0.363 nan 8.300 nan 0.000 0.723 50 P HA 0.086 nan 4.420 nan 0.000 0.257 50 P C 0.967 178.362 177.300 0.157 0.000 1.162 50 P CA 2.362 65.557 63.100 0.158 0.000 0.762 50 P CB 0.503 32.276 31.700 0.123 0.000 0.753 51 G N 2.201 111.080 108.800 0.131 0.000 2.189 51 G HA2 -0.290 3.696 3.960 0.042 0.000 0.267 51 G HA3 -0.290 3.696 3.960 0.042 0.000 0.267 51 G C 0.264 175.281 174.900 0.195 0.000 0.975 51 G CA 0.224 45.395 45.100 0.117 0.000 0.644 51 G HN 0.803 nan 8.290 nan 0.000 0.537 52 H N 0.047 119.177 119.070 0.101 0.000 2.661 52 H HA 0.299 4.879 4.556 0.040 0.000 0.243 52 H C -2.839 172.608 175.328 0.198 0.000 1.410 52 H CA -1.084 55.031 56.048 0.112 0.000 1.509 52 H CB 1.887 31.694 29.762 0.075 0.000 1.761 52 H HN 0.212 nan 8.280 nan 0.000 0.576 53 P HA 0.135 nan 4.420 nan 0.000 0.270 53 P C -0.416 176.900 177.300 0.026 0.000 1.242 53 P CA -0.007 63.103 63.100 0.016 0.000 0.768 53 P CB 0.982 32.426 31.700 -0.426 0.000 0.820 54 I N 4.310 125.087 120.570 0.346 0.000 2.478 54 I HA 0.201 4.397 4.170 0.042 0.000 0.287 54 I C -0.052 176.392 176.117 0.545 0.000 1.042 54 I CA -1.146 60.367 61.300 0.355 0.000 1.067 54 I CB 1.576 39.737 38.000 0.268 0.000 1.233 54 I HN 0.366 nan 8.210 nan 0.000 0.431 55 Y N 7.895 128.391 120.300 0.326 0.000 2.650 55 Y HA 0.087 4.660 4.550 0.038 0.000 0.331 55 Y C -1.683 174.114 175.900 -0.173 0.000 1.165 55 Y CA -1.045 57.052 58.100 -0.005 0.000 1.473 55 Y CB 0.719 39.199 38.460 0.033 0.000 1.224 55 Y HN 0.358 nan 8.280 nan 0.000 0.533 56 P HA -0.031 nan 4.420 nan 0.000 0.263 56 P C 0.619 177.531 177.300 -0.647 0.000 1.195 56 P CA 0.622 63.185 63.100 -0.895 0.000 0.762 56 P CB 0.970 32.013 31.700 -1.094 0.000 0.799 57 G N 3.187 111.638 108.800 -0.582 0.000 2.476 57 G HA2 -0.291 3.694 3.960 0.042 0.000 0.218 57 G HA3 -0.291 3.694 3.960 0.042 0.000 0.218 57 G C 1.386 176.042 174.900 -0.408 0.000 1.164 57 G CA 1.227 45.858 45.100 -0.781 0.000 0.768 57 G HN 0.481 nan 8.290 nan 0.000 0.560 58 V N -0.681 119.028 119.914 -0.343 0.000 2.546 58 V HA -0.104 4.042 4.120 0.042 0.000 0.254 58 V C 2.645 178.658 176.094 -0.136 0.000 1.076 58 V CA 1.741 63.975 62.300 -0.109 0.000 1.087 58 V CB -0.560 31.207 31.823 -0.093 0.000 0.674 58 V HN 0.358 nan 8.190 nan 0.000 0.470 59 L N -0.661 120.376 121.223 -0.310 0.000 2.240 59 L HA 0.045 4.410 4.340 0.042 0.000 0.211 59 L C 2.586 179.393 176.870 -0.104 0.000 1.106 59 L CA 1.295 55.935 54.840 -0.332 0.000 0.793 59 L CB -0.393 41.256 42.059 -0.683 0.000 0.927 59 L HN 0.276 nan 8.230 nan 0.000 0.446 60 I N -0.130 120.448 120.570 0.013 0.000 2.226 60 I HA -0.309 3.887 4.170 0.042 0.000 0.245 60 I C 2.426 178.628 176.117 0.142 0.000 1.100 60 I CA 1.280 62.716 61.300 0.227 0.000 1.374 60 I CB -0.284 37.873 38.000 0.261 0.000 1.057 60 I HN 0.200 nan 8.210 nan 0.000 0.413 61 L N 0.494 121.776 121.223 0.099 0.000 2.013 61 L HA -0.257 4.108 4.340 0.042 0.000 0.212 61 L C 2.651 179.445 176.870 -0.126 0.000 1.073 61 L CA 1.710 56.553 54.840 0.006 0.000 0.753 61 L CB -0.655 41.431 42.059 0.044 0.000 0.890 61 L HN 0.275 nan 8.230 nan 0.000 0.432 62 E N 0.582 120.708 120.200 -0.123 0.000 2.150 62 E HA -0.056 4.319 4.350 0.042 0.000 0.193 62 E C 1.260 177.678 176.600 -0.304 0.000 0.985 62 E CA 0.758 57.046 56.400 -0.187 0.000 0.814 62 E CB -0.213 29.412 29.700 -0.126 0.000 0.752 62 E HN 0.340 nan 8.360 nan 0.000 0.466 66 Q N 0.313 119.823 119.800 -0.483 0.000 2.079 66 Q HA -0.075 4.291 4.340 0.042 0.000 0.200 66 Q C 1.857 177.667 176.000 -0.316 0.000 0.974 66 Q CA 1.945 57.514 55.803 -0.389 0.000 0.840 66 Q CB -0.261 28.196 28.738 -0.469 0.000 0.898 66 Q HN 0.683 nan 8.270 nan 0.000 0.430 67 T N 0.423 114.742 114.554 -0.391 0.000 2.665 67 T HA -0.184 4.191 4.350 0.042 0.000 0.268 67 T C 1.818 176.375 174.700 -0.239 0.000 1.035 67 T CA 1.455 63.383 62.100 -0.288 0.000 1.151 67 T CB -0.681 67.998 68.868 -0.316 0.000 0.862 67 T HN 0.572 nan 8.240 nan 0.000 0.438 68 G N 0.710 109.303 108.800 -0.345 0.000 2.432 68 G HA2 -0.007 3.979 3.960 0.042 0.000 0.219 68 G HA3 -0.007 3.979 3.960 0.042 0.000 0.219 68 G C 1.692 176.443 174.900 -0.248 0.000 1.135 68 G CA 0.939 45.748 45.100 -0.484 0.000 0.767 68 G HN 0.578 nan 8.290 nan 0.000 0.550 69 G N 0.735 109.503 108.800 -0.053 0.000 2.491 69 G HA2 -0.227 3.758 3.960 0.042 0.000 0.218 69 G HA3 -0.227 3.758 3.960 0.042 0.000 0.218 69 G C 1.788 176.729 174.900 0.067 0.000 1.180 69 G CA 1.319 46.449 45.100 0.050 0.000 0.774 69 G HN 0.304 nan 8.290 nan 0.000 0.562 70 V N 0.770 120.717 119.914 0.054 0.000 2.287 70 V HA -0.171 3.974 4.120 0.042 0.000 0.248 70 V C 2.722 178.832 176.094 0.027 0.000 1.053 70 V CA 1.779 64.128 62.300 0.081 0.000 1.027 70 V CB -0.551 31.270 31.823 -0.004 0.000 0.646 70 V HN 0.361 nan 8.190 nan 0.000 0.447 71 L N 0.874 122.064 121.223 -0.056 0.000 2.012 71 L HA -0.147 4.219 4.340 0.042 0.000 0.210 71 L C 2.448 179.203 176.870 -0.192 0.000 1.073 71 L CA 2.537 57.328 54.840 -0.083 0.000 0.748 71 L CB -1.157 40.866 42.059 -0.060 0.000 0.891 71 L HN 0.239 nan 8.230 nan 0.000 0.431 72 A N -0.967 121.661 122.820 -0.319 0.000 1.858 72 A HA -0.229 4.116 4.320 0.042 0.000 0.216 72 A C 2.225 179.594 177.584 -0.359 0.000 1.190 72 A CA 2.005 53.676 52.037 -0.611 0.000 0.617 72 A CB -1.281 17.276 19.000 -0.739 0.000 0.827 72 A HN 0.492 nan 8.150 nan 0.000 0.443 73 F N 0.195 120.058 119.950 -0.147 0.000 2.333 73 F HA -0.118 4.434 4.527 0.042 0.000 0.300 73 F C 2.046 177.812 175.800 -0.058 0.000 1.083 73 F CA 1.129 59.086 58.000 -0.073 0.000 1.395 73 F CB 0.153 39.130 39.000 -0.039 0.000 1.056 73 F HN 0.204 nan 8.300 nan 0.000 0.529 74 E N -0.399 119.855 120.200 0.090 0.000 2.465 74 E HA 0.126 4.501 4.350 0.042 0.000 0.191 74 E C 0.409 177.021 176.600 0.021 0.000 1.053 74 E CA 0.163 56.594 56.400 0.052 0.000 0.869 74 E CB 0.295 30.015 29.700 0.034 0.000 0.977 74 E HN 0.145 nan 8.360 nan 0.000 0.483 83 K N -1.304 119.130 120.400 0.057 0.000 1.956 83 K HA 0.772 5.117 4.320 0.042 0.000 0.245 83 K C -0.573 176.066 176.600 0.065 0.000 1.015 83 K CA 0.044 56.367 56.287 0.060 0.000 0.864 83 K CB 0.344 32.837 32.500 -0.012 0.000 1.570 83 K HN 0.302 nan 8.250 nan 0.000 0.577 84 S N 1.187 116.913 115.700 0.042 0.000 3.229 84 S HA -0.129 4.367 4.470 0.042 0.000 0.319 84 S C -0.787 173.883 174.600 0.117 0.000 0.897 84 S CA 0.753 58.994 58.200 0.069 0.000 1.333 84 S CB -1.254 61.963 63.200 0.029 0.000 0.914 84 S HN 0.367 nan 8.310 nan 0.000 0.498 85 K N 0.352 120.879 120.400 0.211 0.000 2.210 85 K HA 0.719 5.065 4.320 0.042 0.000 0.236 85 K C 0.270 177.077 176.600 0.344 0.000 1.016 85 K CA -0.701 55.718 56.287 0.220 0.000 0.913 85 K CB 1.411 34.032 32.500 0.202 0.000 1.141 85 K HN 0.248 nan 8.250 nan 0.000 0.462 86 V N -0.608 119.452 119.914 0.243 0.000 2.914 86 V HA 0.490 4.635 4.120 0.042 0.000 0.314 86 V C -1.306 174.857 176.094 0.114 0.000 1.084 86 V CA -0.726 61.751 62.300 0.296 0.000 0.963 86 V CB 2.156 34.082 31.823 0.171 0.000 1.025 86 V HN 0.382 nan 8.190 nan 0.000 0.432 87 V N 6.501 126.465 119.914 0.083 0.000 2.326 87 V HA 0.383 4.528 4.120 0.042 0.000 0.281 87 V C -0.782 175.392 176.094 0.133 0.000 1.015 87 V CA -0.401 61.836 62.300 -0.105 0.000 0.823 87 V CB 1.058 32.583 31.823 -0.496 0.000 1.009 87 V HN 0.878 nan 8.190 nan 0.000 0.436 88 Y N 4.956 125.225 120.300 -0.051 0.000 2.335 88 Y HA 0.537 5.112 4.550 0.042 0.000 0.339 88 Y C -0.526 175.358 175.900 -0.028 0.000 0.987 88 Y CA -1.014 57.109 58.100 0.039 0.000 1.140 88 Y CB 1.032 39.512 38.460 0.033 0.000 1.173 88 Y HN 0.540 nan 8.280 nan 0.000 0.486 89 F N 4.391 124.370 119.950 0.048 0.000 2.421 89 F HA 0.109 4.662 4.527 0.044 0.000 0.358 89 F C 1.396 176.975 175.800 -0.369 0.000 1.115 89 F CA -0.067 57.879 58.000 -0.090 0.000 1.160 89 F CB 1.516 40.522 39.000 0.010 0.000 1.123 89 F HN 0.591 nan 8.300 nan 0.000 0.508 90 T N -0.617 113.782 114.554 -0.258 0.000 3.022 90 T HA 0.424 4.800 4.350 0.042 0.000 0.250 90 T C 0.656 175.285 174.700 -0.119 0.000 1.060 90 T CA 0.174 62.056 62.100 -0.363 0.000 1.013 90 T CB 0.218 68.883 68.868 -0.338 0.000 0.982 90 T HN 0.626 nan 8.240 nan 0.000 0.508 91 G N 0.370 109.171 108.800 0.003 0.000 2.718 91 G HA2 0.663 4.648 3.960 0.042 0.000 0.295 91 G HA3 0.663 4.648 3.960 0.042 0.000 0.295 91 G C -1.872 173.084 174.900 0.092 0.000 1.421 91 G CA -0.919 44.202 45.100 0.036 0.000 0.902 91 G HN 0.347 nan 8.290 nan 0.000 0.501 92 I N 0.792 121.397 120.570 0.059 0.000 2.619 92 I HA 0.431 4.626 4.170 0.042 0.000 0.292 92 I C -1.499 174.634 176.117 0.027 0.000 1.100 92 I CA -0.674 60.658 61.300 0.054 0.000 1.043 92 I CB 2.862 40.883 38.000 0.036 0.000 1.239 92 I HN 0.299 nan 8.210 nan 0.000 0.420 93 D N 2.821 123.233 120.400 0.020 0.000 2.645 93 D HA 0.512 5.178 4.640 0.042 0.000 0.228 93 D C 0.242 176.531 176.300 -0.019 0.000 1.148 93 D CA 0.121 54.123 54.000 0.003 0.000 0.860 93 D CB 2.201 43.009 40.800 0.012 0.000 1.548 93 D HN 0.797 nan 8.370 nan 0.000 0.460 94 G N 0.776 109.558 108.800 -0.030 0.000 2.395 94 G HA2 -0.013 3.973 3.960 0.042 0.000 0.300 94 G HA3 -0.013 3.973 3.960 0.042 0.000 0.300 94 G C 0.276 175.119 174.900 -0.097 0.000 0.998 94 G CA 0.484 45.554 45.100 -0.049 0.000 1.046 94 G HN 0.637 nan 8.290 nan 0.000 0.513 95 A N -0.088 122.650 122.820 -0.137 0.000 2.366 95 A HA 0.731 5.076 4.320 0.042 0.000 0.272 95 A C 0.504 177.842 177.584 -0.409 0.000 1.135 95 A CA 0.030 51.904 52.037 -0.271 0.000 0.804 95 A CB 0.712 19.549 19.000 -0.272 0.000 1.064 95 A HN 0.485 nan 8.150 nan 0.000 0.499 96 K N 1.497 121.584 120.400 -0.521 0.000 2.468 96 K HA 0.528 4.873 4.320 0.042 0.000 0.252 96 K C -1.755 174.492 176.600 -0.589 0.000 0.932 96 K CA -0.145 55.876 56.287 -0.445 0.000 0.794 96 K CB 2.098 34.478 32.500 -0.199 0.000 1.241 96 K HN 0.604 nan 8.250 nan 0.000 0.428 97 F N 1.652 121.603 119.950 0.003 0.000 2.427 97 F HA 0.413 4.967 4.527 0.046 0.000 0.346 97 F C 1.265 177.071 175.800 0.011 0.000 1.120 97 F CA -0.751 57.253 58.000 0.006 0.000 1.033 97 F CB 1.709 40.722 39.000 0.021 0.000 1.126 97 F HN 0.431 nan 8.300 nan 0.000 0.462 98 R N 1.010 121.612 120.500 0.170 0.000 2.040 98 R HA 0.285 4.651 4.340 0.042 0.000 0.209 98 R C -0.198 176.164 176.300 0.104 0.000 1.281 98 R CA 0.587 56.745 56.100 0.097 0.000 1.064 98 R CB 0.161 30.489 30.300 0.047 0.000 0.950 98 R HN 0.529 nan 8.270 nan 0.000 0.462 99 N N 0.387 119.146 118.700 0.099 0.000 2.265 99 N HA 0.368 5.133 4.740 0.042 0.000 0.300 99 N C -2.731 172.836 175.510 0.095 0.000 1.148 99 N CA -1.510 51.592 53.050 0.086 0.000 0.772 99 N CB 1.749 40.276 38.487 0.066 0.000 1.434 99 N HN -0.060 nan 8.380 nan 0.000 0.481 100 P HA 0.108 nan 4.420 nan 0.000 0.269 100 P C -0.603 176.748 177.300 0.086 0.000 1.209 100 P CA -0.137 63.019 63.100 0.092 0.000 0.776 100 P CB 0.706 32.455 31.700 0.081 0.000 0.876 101 V N 4.353 124.337 119.914 0.117 0.000 2.459 101 V HA 0.464 4.609 4.120 0.042 0.000 0.295 101 V C 0.491 176.662 176.094 0.129 0.000 1.029 101 V CA -0.449 61.915 62.300 0.107 0.000 0.874 101 V CB 1.356 33.263 31.823 0.140 0.000 0.985 101 V HN 0.498 nan 8.190 nan 0.000 0.438 102 R N 3.738 124.263 120.500 0.041 0.000 2.854 102 R HA 0.507 4.872 4.340 0.042 0.000 0.271 102 R C -2.864 173.369 176.300 -0.112 0.000 0.994 102 R CA -2.176 53.902 56.100 -0.037 0.000 0.945 102 R CB 2.043 32.299 30.300 -0.073 0.000 1.194 102 R HN 0.377 nan 8.270 nan 0.000 0.476 103 P HA -0.073 nan 4.420 nan 0.000 0.263 103 P C 0.542 177.750 177.300 -0.153 0.000 1.175 103 P CA 1.330 64.251 63.100 -0.297 0.000 0.761 103 P CB 0.480 31.900 31.700 -0.466 0.000 0.794 104 G N 1.901 110.641 108.800 -0.100 0.000 2.259 104 G HA2 -0.170 3.815 3.960 0.042 0.000 0.217 104 G HA3 -0.170 3.815 3.960 0.042 0.000 0.217 104 G C -0.138 174.720 174.900 -0.069 0.000 1.001 104 G CA -0.358 44.697 45.100 -0.075 0.000 0.627 104 G HN 0.508 nan 8.290 nan 0.000 0.501 105 D N 0.850 121.206 120.400 -0.074 0.000 2.350 105 D HA 0.425 5.090 4.640 0.042 0.000 0.249 105 D C 0.624 176.868 176.300 -0.094 0.000 1.119 105 D CA -0.129 53.826 54.000 -0.076 0.000 0.886 105 D CB 0.862 41.623 40.800 -0.066 0.000 1.195 105 D HN 0.286 nan 8.370 nan 0.000 0.437 106 R N 2.162 122.596 120.500 -0.109 0.000 2.216 106 R HA 0.209 4.575 4.340 0.042 0.000 0.332 106 R C -0.691 175.525 176.300 -0.141 0.000 1.056 106 R CA -0.789 55.224 56.100 -0.144 0.000 0.901 106 R CB 0.353 30.505 30.300 -0.247 0.000 1.039 106 R HN 0.237 nan 8.270 nan 0.000 0.456 107 L N 5.392 126.520 121.223 -0.160 0.000 2.268 107 L HA 0.248 4.614 4.340 0.042 0.000 0.289 107 L C -0.982 175.668 176.870 -0.367 0.000 1.064 107 L CA -0.059 54.632 54.840 -0.248 0.000 0.824 107 L CB 0.914 42.780 42.059 -0.320 0.000 1.202 107 L HN 0.469 nan 8.230 nan 0.000 0.433 108 D N 4.970 125.245 120.400 -0.209 0.000 2.295 108 D HA 0.194 4.860 4.640 0.042 0.000 0.248 108 D C -0.843 175.397 176.300 -0.100 0.000 1.154 108 D CA 0.460 54.404 54.000 -0.093 0.000 0.857 108 D CB 0.581 41.426 40.800 0.076 0.000 1.117 108 D HN 0.407 nan 8.370 nan 0.000 0.468 109 Y N 0.894 121.291 120.300 0.162 0.000 2.361 109 Y HA 0.378 4.953 4.550 0.041 0.000 0.332 109 Y C 1.161 177.145 175.900 0.140 0.000 1.101 109 Y CA -0.541 57.625 58.100 0.109 0.000 1.137 109 Y CB 1.719 40.198 38.460 0.033 0.000 1.207 109 Y HN 0.175 nan 8.280 nan 0.000 0.463 113 V N 2.956 123.028 119.914 0.264 0.000 2.439 113 V HA 0.179 4.324 4.120 0.042 0.000 0.271 113 V C 1.558 177.699 176.094 0.079 0.000 1.040 113 V CA 0.480 62.878 62.300 0.163 0.000 1.002 113 V CB 0.776 32.735 31.823 0.227 0.000 1.000 113 V HN 1.057 nan 8.190 nan 0.000 0.477 114 V N 2.521 122.445 119.914 0.017 0.000 2.825 114 V HA 0.361 4.506 4.120 0.042 0.000 0.246 114 V C 0.664 176.727 176.094 -0.053 0.000 1.068 114 V CA 0.747 63.047 62.300 0.001 0.000 1.088 114 V CB -0.095 31.737 31.823 0.015 0.000 0.733 114 V HN 0.698 nan 8.190 nan 0.000 0.468 115 K N 1.032 121.362 120.400 -0.117 0.000 2.523 115 K HA 0.439 4.785 4.320 0.042 0.000 0.257 115 K C -1.548 174.856 176.600 -0.326 0.000 0.932 115 K CA -0.559 55.621 56.287 -0.179 0.000 0.812 115 K CB 1.844 34.251 32.500 -0.155 0.000 1.326 115 K HN 0.418 nan 8.250 nan 0.000 0.433 116 N N 3.211 121.654 118.700 -0.429 0.000 2.371 116 N HA 0.343 5.108 4.740 0.042 0.000 0.291 116 N C -1.769 173.380 175.510 -0.602 0.000 1.053 116 N CA -0.503 52.058 53.050 -0.816 0.000 0.870 116 N CB 1.759 39.569 38.487 -1.127 0.000 1.503 116 N HN 0.603 nan 8.380 nan 0.000 0.485 117 R N 3.156 123.298 120.500 -0.597 0.000 2.539 117 R HA 0.344 4.710 4.340 0.042 0.000 0.295 117 R C 0.796 176.901 176.300 -0.325 0.000 1.138 117 R CA 0.307 56.188 56.100 -0.366 0.000 0.936 117 R CB 0.727 30.876 30.300 -0.251 0.000 1.182 117 R HN 0.895 nan 8.270 nan 0.000 0.459 118 G N 4.119 112.765 108.800 -0.256 0.000 2.699 118 G HA2 -0.467 3.518 3.960 0.042 0.000 0.347 118 G HA3 -0.467 3.518 3.960 0.042 0.000 0.347 118 G C 0.032 174.821 174.900 -0.184 0.000 1.225 118 G CA 0.834 45.831 45.100 -0.171 0.000 0.973 118 G HN 0.755 nan 8.290 nan 0.000 0.551 122 I N 3.364 123.692 120.570 -0.404 0.000 2.478 122 I HA 0.468 4.664 4.170 0.042 0.000 0.287 122 I C -1.124 174.813 176.117 -0.300 0.000 1.042 122 I CA -0.870 60.280 61.300 -0.250 0.000 1.067 122 I CB 0.972 38.898 38.000 -0.123 0.000 1.233 122 I HN 0.142 nan 8.210 nan 0.000 0.431 123 F N 4.207 124.251 119.950 0.157 0.000 2.508 123 F HA 0.475 5.028 4.527 0.044 0.000 0.325 123 F C 0.350 176.212 175.800 0.104 0.000 1.090 123 F CA -0.862 57.227 58.000 0.148 0.000 0.945 123 F CB 1.628 40.733 39.000 0.175 0.000 1.156 123 F HN 0.298 nan 8.300 nan 0.000 0.463 124 K N 1.589 122.154 120.400 0.275 0.000 2.248 124 K HA 0.625 4.971 4.320 0.042 0.000 0.281 124 K C -0.301 176.407 176.600 0.180 0.000 1.054 124 K CA -0.280 56.114 56.287 0.179 0.000 0.903 124 K CB 0.864 33.444 32.500 0.132 0.000 1.077 124 K HN 0.925 nan 8.250 nan 0.000 0.474 125 G N 3.280 112.152 108.800 0.121 0.000 2.495 125 G HA2 0.419 4.405 3.960 0.042 0.000 0.318 125 G HA3 0.419 4.405 3.960 0.042 0.000 0.318 125 G C -1.376 173.541 174.900 0.028 0.000 1.257 125 G CA -0.444 44.703 45.100 0.078 0.000 0.962 125 G HN 0.606 nan 8.290 nan 0.000 0.483 126 Q N -0.586 119.230 119.800 0.026 0.000 2.309 126 Q HA 0.617 4.982 4.340 0.042 0.000 0.273 126 Q C -0.942 174.928 176.000 -0.217 0.000 1.040 126 Q CA -0.845 54.869 55.803 -0.148 0.000 0.834 126 Q CB 2.835 31.508 28.738 -0.108 0.000 1.345 126 Q HN 0.806 nan 8.270 nan 0.000 0.414 127 A N 2.156 124.728 122.820 -0.413 0.000 2.350 127 A HA 0.910 5.255 4.320 0.042 0.000 0.324 127 A C -1.463 175.764 177.584 -0.595 0.000 1.118 127 A CA -0.338 51.522 52.037 -0.295 0.000 0.783 127 A CB 0.733 19.694 19.000 -0.066 0.000 1.236 127 A HN 0.574 nan 8.150 nan 0.000 0.457 128 F N 0.411 120.341 119.950 -0.033 0.000 2.603 128 F HA 0.664 5.216 4.527 0.042 0.000 0.317 128 F C -0.224 175.537 175.800 -0.064 0.000 1.066 128 F CA -0.790 57.192 58.000 -0.031 0.000 0.941 128 F CB 2.682 41.667 39.000 -0.025 0.000 1.291 128 F HN 0.290 nan 8.300 nan 0.000 0.472 129 V N 1.375 121.386 119.914 0.161 0.000 2.524 129 V HA 0.256 4.401 4.120 0.042 0.000 0.297 129 V C -1.172 174.955 176.094 0.055 0.000 1.035 129 V CA -1.218 61.115 62.300 0.055 0.000 0.867 129 V CB 1.415 33.248 31.823 0.017 0.000 1.004 129 V HN 0.839 nan 8.190 nan 0.000 0.426 130 D N 3.805 124.212 120.400 0.011 0.000 2.737 130 D HA -0.198 4.467 4.640 0.042 0.000 0.233 130 D C 1.334 177.639 176.300 0.008 0.000 1.155 130 D CA 1.840 55.835 54.000 -0.008 0.000 0.667 130 D CB -1.262 39.531 40.800 -0.012 0.000 1.060 130 D HN 1.542 nan 8.370 nan 0.000 0.427 131 G N -0.645 108.169 108.800 0.024 0.000 2.159 131 G HA2 -0.366 3.620 3.960 0.042 0.000 0.256 131 G HA3 -0.366 3.620 3.960 0.042 0.000 0.256 131 G C 0.013 174.997 174.900 0.141 0.000 0.977 131 G CA 0.228 45.316 45.100 -0.022 0.000 0.652 131 G HN 0.573 nan 8.290 nan 0.000 0.531 132 N N 0.037 118.863 118.700 0.210 0.000 2.422 132 N HA 0.531 5.296 4.740 0.042 0.000 0.266 132 N C 0.028 175.716 175.510 0.297 0.000 1.007 132 N CA -0.763 52.420 53.050 0.221 0.000 0.941 132 N CB 1.581 40.135 38.487 0.112 0.000 1.115 132 N HN 0.260 nan 8.380 nan 0.000 0.492 133 L N 4.123 125.507 121.223 0.268 0.000 2.513 133 L HA 0.011 4.377 4.340 0.042 0.000 0.272 133 L C 0.942 177.764 176.870 -0.080 0.000 1.187 133 L CA 0.414 55.198 54.840 -0.094 0.000 0.895 133 L CB 0.769 42.793 42.059 -0.057 0.000 1.147 133 L HN 0.566 nan 8.230 nan 0.000 0.483 134 V N 2.116 121.937 119.914 -0.156 0.000 3.455 134 V HA 0.754 4.900 4.120 0.042 0.000 0.250 134 V C 0.533 176.635 176.094 0.013 0.000 1.230 134 V CA 0.585 62.871 62.300 -0.024 0.000 1.105 134 V CB -0.202 31.631 31.823 0.016 0.000 0.850 134 V HN 0.950 nan 8.190 nan 0.000 0.461 135 A N 0.727 123.495 122.820 -0.087 0.000 2.612 135 A HA 0.826 5.171 4.320 0.042 0.000 0.293 135 A C -1.042 176.439 177.584 -0.172 0.000 1.075 135 A CA -0.054 51.943 52.037 -0.068 0.000 0.680 135 A CB 1.583 20.654 19.000 0.118 0.000 1.279 135 A HN 0.764 nan 8.150 nan 0.000 0.411 136 E N -0.163 119.922 120.200 -0.192 0.000 2.407 136 E HA 0.783 5.158 4.350 0.042 0.000 0.279 136 E C -0.888 175.622 176.600 -0.150 0.000 1.012 136 E CA -0.614 55.697 56.400 -0.148 0.000 0.800 136 E CB 1.921 31.550 29.700 -0.117 0.000 1.276 136 E HN 2.131 nan 8.360 nan 0.000 0.452 137 A N 1.514 124.288 122.820 -0.077 0.000 2.583 137 A HA 0.429 4.775 4.320 0.042 0.000 0.292 137 A C -1.572 176.022 177.584 0.017 0.000 1.045 137 A CA -0.795 51.209 52.037 -0.055 0.000 0.672 137 A CB 1.814 20.771 19.000 -0.072 0.000 1.283 137 A HN 0.585 nan 8.150 nan 0.000 0.419 138 E N 1.287 121.509 120.200 0.037 0.000 2.146 138 E HA 0.483 4.859 4.350 0.042 0.000 0.282 138 E C -1.106 175.576 176.600 0.136 0.000 0.989 138 E CA -0.462 55.994 56.400 0.093 0.000 0.799 138 E CB 1.019 30.758 29.700 0.065 0.000 1.088 138 E HN 0.474 nan 8.360 nan 0.000 0.397 139 L N 3.601 124.977 121.223 0.255 0.000 2.322 139 L HA 0.419 4.785 4.340 0.042 0.000 0.281 139 L C 0.084 177.225 176.870 0.450 0.000 1.014 139 L CA -0.567 54.498 54.840 0.375 0.000 0.815 139 L CB 1.464 43.807 42.059 0.473 0.000 1.247 139 L HN 0.368 nan 8.230 nan 0.000 0.421 140 K N 2.534 123.125 120.400 0.318 0.000 2.185 140 K HA 0.775 5.120 4.320 0.042 0.000 0.269 140 K C -0.919 175.716 176.600 0.058 0.000 0.987 140 K CA -0.266 56.116 56.287 0.158 0.000 0.865 140 K CB 1.934 34.466 32.500 0.053 0.000 1.090 140 K HN 0.792 nan 8.250 nan 0.000 0.450 144 V N 2.512 122.456 119.914 0.050 0.000 3.130 144 V HA 0.769 4.915 4.120 0.042 0.000 0.310 144 V C -0.770 175.364 176.094 0.066 0.000 1.158 144 V CA -0.521 61.814 62.300 0.059 0.000 1.029 144 V CB 1.756 33.615 31.823 0.061 0.000 1.057 144 V HN 0.781 nan 8.190 nan 0.000 0.436 145 D N 0.000 120.434 120.400 0.057 0.000 6.856 145 D HA 0.000 4.665 4.640 0.042 0.000 0.175 145 D CA 0.000 54.035 54.000 0.058 0.000 0.868 145 D CB 0.000 40.829 40.800 0.048 0.000 0.688 145 D HN 0.000 nan 8.370 nan 0.000 0.683