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_E DATA FIRST_RESID 2 DATA SEQUENCE IDVXQIQEIL PHRYPFLLVD KITELKVKEV VLGYKNISIS DHVFXGHFPG DATA SEQUENCE HPIYPGVLIL EGXAQTGGVL AFESXEXXXX XKSKVVYFTG 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 0.000 176.119 176.117 0.003 0.000 1.063 2 I CA 0.000 61.310 61.300 0.016 0.000 1.566 2 I CB 0.000 38.005 38.000 0.008 0.000 1.214 3 D N 2.640 123.036 120.400 -0.006 0.000 2.494 3 D HA 0.617 5.242 4.640 -0.025 0.000 0.259 3 D C 0.587 176.867 176.300 -0.032 0.000 1.109 3 D CA -0.404 53.585 54.000 -0.018 0.000 1.040 3 D CB 1.253 42.049 40.800 -0.007 0.000 1.175 3 D HN 0.595 nan 8.370 nan 0.000 0.584 7 I N 1.752 122.295 120.570 -0.044 0.000 2.151 7 I HA -0.349 3.806 4.170 -0.025 0.000 0.243 7 I C 2.054 178.127 176.117 -0.073 0.000 1.080 7 I CA 1.793 63.057 61.300 -0.061 0.000 1.339 7 I CB -0.199 37.763 38.000 -0.063 0.000 1.039 7 I HN 0.332 nan 8.210 nan 0.000 0.409 8 Q N 0.135 119.904 119.800 -0.052 0.000 2.224 8 Q HA -0.237 4.088 4.340 -0.025 0.000 0.203 8 Q C 1.916 177.877 176.000 -0.064 0.000 0.970 8 Q CA 1.039 56.816 55.803 -0.044 0.000 0.865 8 Q CB -0.065 28.662 28.738 -0.018 0.000 0.922 8 Q HN 0.351 nan 8.270 nan 0.000 0.445 9 E N 0.231 120.393 120.200 -0.064 0.000 2.401 9 E HA -0.126 4.209 4.350 -0.025 0.000 0.199 9 E C 1.001 177.531 176.600 -0.117 0.000 1.023 9 E CA 0.853 57.211 56.400 -0.071 0.000 0.859 9 E CB 0.214 29.883 29.700 -0.051 0.000 0.780 9 E HN 0.373 nan 8.360 nan 0.000 0.523 10 I N -1.287 119.190 120.570 -0.155 0.000 3.650 10 I HA 0.084 4.239 4.170 -0.025 0.000 0.261 10 I C 0.300 176.159 176.117 -0.429 0.000 1.154 10 I CA -0.238 60.897 61.300 -0.275 0.000 1.418 10 I CB 0.237 38.115 38.000 -0.203 0.000 1.539 10 I HN -0.121 nan 8.210 nan 0.000 0.449 11 L N 3.090 124.149 121.223 -0.274 0.000 2.418 11 L HA 0.213 4.538 4.340 -0.025 0.000 0.265 11 L C -1.554 175.286 176.870 -0.049 0.000 1.143 11 L CA -1.194 53.532 54.840 -0.191 0.000 0.809 11 L CB 0.123 42.084 42.059 -0.164 0.000 1.124 11 L HN -0.005 nan 8.230 nan 0.000 0.456 12 P HA 0.015 nan 4.420 nan 0.000 0.251 12 P C -0.011 177.369 177.300 0.133 0.000 1.223 12 P CA 0.128 63.268 63.100 0.066 0.000 0.796 12 P CB 0.135 31.849 31.700 0.024 0.000 1.068 13 H N 1.170 120.244 119.070 0.006 0.000 3.064 13 H HA 0.197 4.737 4.556 -0.027 0.000 0.329 13 H C 1.068 176.421 175.328 0.043 0.000 1.020 13 H CA 0.842 56.919 56.048 0.049 0.000 1.402 13 H CB 0.178 29.980 29.762 0.066 0.000 1.379 13 H HN -0.023 nan 8.280 nan 0.000 0.594 14 R N 1.323 121.920 120.500 0.161 0.000 2.888 14 R HA 0.180 4.505 4.340 -0.025 0.000 0.264 14 R C -0.800 175.599 176.300 0.165 0.000 1.045 14 R CA -1.263 54.921 56.100 0.139 0.000 0.962 14 R CB 1.113 31.471 30.300 0.097 0.000 1.210 14 R HN 0.672 nan 8.270 nan 0.000 0.479 15 Y N 3.735 124.069 120.300 0.056 0.000 2.712 15 Y HA 0.051 4.598 4.550 -0.005 0.000 0.333 15 Y C -1.204 174.719 175.900 0.037 0.000 1.225 15 Y CA -0.560 57.569 58.100 0.049 0.000 1.499 15 Y CB 0.563 39.034 38.460 0.019 0.000 1.288 15 Y HN 0.341 nan 8.280 nan 0.000 0.575 16 P HA 0.138 nan 4.420 nan 0.000 0.248 16 P C -0.655 176.607 177.300 -0.063 0.000 1.708 16 P CA 0.420 63.026 63.100 -0.822 0.000 1.062 16 P CB -0.464 30.556 31.700 -1.133 0.000 1.562 17 F N 0.401 120.283 119.950 -0.114 0.000 2.814 17 F HA 0.292 4.801 4.527 -0.030 0.000 0.326 17 F C -0.039 175.814 175.800 0.087 0.000 1.159 17 F CA -0.629 57.365 58.000 -0.011 0.000 1.234 17 F CB 0.812 39.785 39.000 -0.043 0.000 1.016 17 F HN -0.197 nan 8.300 nan 0.000 0.510 18 L N 2.447 123.724 121.223 0.090 0.000 2.259 18 L HA 0.381 4.706 4.340 -0.025 0.000 0.288 18 L C -0.198 176.665 176.870 -0.012 0.000 1.051 18 L CA 0.162 55.042 54.840 0.066 0.000 0.824 18 L CB 0.589 42.712 42.059 0.107 0.000 1.206 18 L HN 0.196 nan 8.230 nan 0.000 0.429 19 L N 5.775 126.945 121.223 -0.089 0.000 2.872 19 L HA 0.355 4.680 4.340 -0.025 0.000 0.245 19 L C -0.491 176.386 176.870 0.012 0.000 1.211 19 L CA -0.212 54.598 54.840 -0.051 0.000 1.013 19 L CB 0.109 42.099 42.059 -0.116 0.000 1.326 19 L HN 0.301 nan 8.230 nan 0.000 0.525 20 V N -0.993 118.901 119.914 -0.033 0.000 2.531 20 V HA 0.270 4.375 4.120 -0.025 0.000 0.301 20 V C 0.103 176.152 176.094 -0.075 0.000 1.034 20 V CA -0.521 61.772 62.300 -0.011 0.000 0.865 20 V CB 2.423 34.193 31.823 -0.088 0.000 0.995 20 V HN 0.064 nan 8.190 nan 0.000 0.424 21 D N 2.382 122.683 120.400 -0.165 0.000 2.277 21 D HA 0.114 4.739 4.640 -0.025 0.000 0.209 21 D C 0.616 176.742 176.300 -0.291 0.000 0.970 21 D CA 0.865 54.726 54.000 -0.231 0.000 0.874 21 D CB 0.887 41.513 40.800 -0.290 0.000 0.982 21 D HN 0.553 nan 8.370 nan 0.000 0.504 22 K N 0.299 120.452 120.400 -0.413 0.000 2.572 22 K HA 0.255 4.560 4.320 -0.025 0.000 0.263 22 K C -1.871 174.648 176.600 -0.135 0.000 0.932 22 K CA -0.519 55.599 56.287 -0.283 0.000 0.838 22 K CB 1.900 34.217 32.500 -0.306 0.000 1.366 22 K HN -0.266 nan 8.250 nan 0.000 0.425 23 I N 4.688 125.250 120.570 -0.014 0.000 2.312 23 I HA 0.124 4.279 4.170 -0.025 0.000 0.290 23 I C 1.221 177.397 176.117 0.098 0.000 1.008 23 I CA -0.391 60.943 61.300 0.057 0.000 1.226 23 I CB 1.413 39.435 38.000 0.036 0.000 1.371 23 I HN 0.890 nan 8.210 nan 0.000 0.468 24 T N 1.940 116.582 114.554 0.147 0.000 3.031 24 T HA 0.096 4.431 4.350 -0.025 0.000 0.254 24 T C 0.545 175.298 174.700 0.089 0.000 1.060 24 T CA 0.208 62.388 62.100 0.132 0.000 1.135 24 T CB 0.469 69.426 68.868 0.148 0.000 0.896 24 T HN 0.595 nan 8.240 nan 0.000 0.472 25 E N -0.088 120.166 120.200 0.090 0.000 2.335 25 E HA 0.534 4.869 4.350 -0.025 0.000 0.280 25 E C -2.236 174.414 176.600 0.084 0.000 0.918 25 E CA -0.876 55.569 56.400 0.075 0.000 0.765 25 E CB 1.844 31.582 29.700 0.064 0.000 1.218 25 E HN 0.078 nan 8.360 nan 0.000 0.425 26 L N 4.336 125.606 121.223 0.078 0.000 2.555 26 L HA 0.503 4.828 4.340 -0.025 0.000 0.264 26 L C -1.792 175.130 176.870 0.088 0.000 0.972 26 L CA -0.406 54.488 54.840 0.089 0.000 0.876 26 L CB 1.156 43.263 42.059 0.079 0.000 1.216 26 L HN 0.642 nan 8.230 nan 0.000 0.415 27 K N 4.756 125.217 120.400 0.101 0.000 2.367 27 K HA 0.470 4.775 4.320 -0.025 0.000 0.263 27 K C -0.023 176.650 176.600 0.121 0.000 1.000 27 K CA -0.686 55.657 56.287 0.094 0.000 0.891 27 K CB 2.285 34.833 32.500 0.080 0.000 1.117 27 K HN 0.490 nan 8.250 nan 0.000 0.443 28 V N 0.886 120.869 119.914 0.115 0.000 2.720 28 V HA -0.064 4.041 4.120 -0.025 0.000 0.307 28 V C 0.498 176.694 176.094 0.171 0.000 1.071 28 V CA -0.077 62.312 62.300 0.148 0.000 1.199 28 V CB -0.108 31.787 31.823 0.121 0.000 0.900 28 V HN 0.917 nan 8.190 nan 0.000 0.494 29 K N 0.750 121.318 120.400 0.279 0.000 3.274 29 K HA -0.276 4.029 4.320 -0.025 0.000 0.300 29 K C 0.775 177.439 176.600 0.107 0.000 1.230 29 K CA 1.506 57.950 56.287 0.260 0.000 0.884 29 K CB -0.972 31.605 32.500 0.127 0.000 1.242 29 K HN 1.004 nan 8.250 nan 0.000 0.467 30 E N -0.420 119.878 120.200 0.165 0.000 3.635 30 E HA 0.321 4.656 4.350 -0.025 0.000 0.183 30 E C -0.821 175.874 176.600 0.159 0.000 1.263 30 E CA 0.515 56.977 56.400 0.105 0.000 1.427 30 E CB 1.381 31.131 29.700 0.083 0.000 1.724 30 E HN 0.051 nan 8.360 nan 0.000 0.520 31 V N 0.563 120.584 119.914 0.178 0.000 3.120 31 V HA 0.692 4.797 4.120 -0.025 0.000 0.303 31 V C -1.862 174.340 176.094 0.180 0.000 1.238 31 V CA -0.568 61.844 62.300 0.188 0.000 1.008 31 V CB 2.017 33.922 31.823 0.137 0.000 1.064 31 V HN 0.091 nan 8.190 nan 0.000 0.434 32 V N 6.707 126.729 119.914 0.180 0.000 2.733 32 V HA 0.692 4.797 4.120 -0.025 0.000 0.306 32 V C -1.513 174.667 176.094 0.143 0.000 1.084 32 V CA -0.434 61.953 62.300 0.146 0.000 0.905 32 V CB 1.912 33.815 31.823 0.133 0.000 1.010 32 V HN 0.846 nan 8.190 nan 0.000 0.424 33 L N 6.815 128.118 121.223 0.134 0.000 2.362 33 L HA 1.018 5.343 4.340 -0.025 0.000 0.275 33 L C 0.402 177.379 176.870 0.179 0.000 0.998 33 L CA -0.185 54.749 54.840 0.157 0.000 0.820 33 L CB 1.778 43.910 42.059 0.123 0.000 1.270 33 L HN 0.839 nan 8.230 nan 0.000 0.415 34 G N 1.267 110.217 108.800 0.250 0.000 2.645 34 G HA2 0.706 4.651 3.960 -0.025 0.000 0.292 34 G HA3 0.706 4.651 3.960 -0.025 0.000 0.292 34 G C -2.180 172.967 174.900 0.411 0.000 1.415 34 G CA -0.442 44.829 45.100 0.285 0.000 0.785 34 G HN 0.545 nan 8.290 nan 0.000 0.483 35 Y N -1.730 118.668 120.300 0.164 0.000 2.638 35 Y HA 0.863 5.399 4.550 -0.022 0.000 0.335 35 Y C -1.161 174.757 175.900 0.029 0.000 1.155 35 Y CA -1.655 56.433 58.100 -0.020 0.000 1.046 35 Y CB 1.961 40.371 38.460 -0.083 0.000 1.303 35 Y HN 0.507 nan 8.280 nan 0.000 0.460 36 K N 2.256 122.617 120.400 -0.065 0.000 2.397 36 K HA 0.386 4.691 4.320 -0.025 0.000 0.253 36 K C -1.548 175.054 176.600 0.004 0.000 0.932 36 K CA -0.685 55.571 56.287 -0.052 0.000 0.795 36 K CB 1.493 33.994 32.500 0.002 0.000 1.159 36 K HN 0.928 nan 8.250 nan 0.000 0.424 37 N N 3.426 122.146 118.700 0.034 0.000 2.497 37 N HA 0.195 4.920 4.740 -0.025 0.000 0.271 37 N C -0.298 175.202 175.510 -0.017 0.000 1.142 37 N CA -0.160 52.920 53.050 0.050 0.000 0.965 37 N CB 0.509 39.044 38.487 0.080 0.000 1.077 37 N HN 0.375 nan 8.380 nan 0.000 0.462 38 I N 0.828 121.370 120.570 -0.047 0.000 2.354 38 I HA 0.330 4.485 4.170 -0.025 0.000 0.292 38 I C 0.551 176.671 176.117 0.005 0.000 0.989 38 I CA -0.447 60.830 61.300 -0.040 0.000 1.188 38 I CB 0.640 38.570 38.000 -0.117 0.000 1.342 38 I HN 0.286 nan 8.210 nan 0.000 0.457 39 S N 4.781 120.529 115.700 0.080 0.000 2.564 39 S HA 0.543 4.998 4.470 -0.025 0.000 0.274 39 S C 0.596 175.212 174.600 0.027 0.000 1.124 39 S CA -0.624 57.588 58.200 0.021 0.000 0.869 39 S CB 1.299 64.530 63.200 0.051 0.000 1.105 39 S HN 0.393 nan 8.310 nan 0.000 0.472 40 I N 2.808 123.328 120.570 -0.083 0.000 3.334 40 I HA 0.135 4.290 4.170 -0.025 0.000 0.282 40 I C 1.899 178.081 176.117 0.108 0.000 1.313 40 I CA 0.819 62.090 61.300 -0.048 0.000 1.396 40 I CB -0.751 37.194 38.000 -0.092 0.000 1.054 40 I HN 0.531 nan 8.210 nan 0.000 0.495 41 S N -0.376 115.393 115.700 0.115 0.000 2.607 41 S HA -0.034 4.421 4.470 -0.025 0.000 0.224 41 S C 0.811 175.539 174.600 0.213 0.000 0.969 41 S CA -0.242 58.038 58.200 0.134 0.000 0.927 41 S CB -0.635 62.620 63.200 0.092 0.000 0.772 41 S HN 0.490 nan 8.310 nan 0.000 0.533 42 D N 2.078 122.655 120.400 0.294 0.000 2.312 42 D HA 0.054 4.679 4.640 -0.025 0.000 0.252 42 D C 1.575 178.030 176.300 0.259 0.000 1.150 42 D CA -0.264 53.932 54.000 0.326 0.000 0.870 42 D CB 0.752 41.779 40.800 0.380 0.000 1.153 42 D HN 0.499 nan 8.370 nan 0.000 0.457 43 H N 3.006 122.167 119.070 0.151 0.000 2.426 43 H HA -0.134 4.411 4.556 -0.017 0.000 0.298 43 H C 1.482 176.822 175.328 0.021 0.000 1.107 43 H CA 1.331 57.434 56.048 0.093 0.000 1.298 43 H CB -0.697 29.106 29.762 0.069 0.000 1.377 43 H HN 0.219 nan 8.280 nan 0.000 0.519 44 V N 0.541 120.002 119.914 -0.755 0.000 2.469 44 V HA -0.149 3.956 4.120 -0.025 0.000 0.251 44 V C 1.533 177.379 176.094 -0.413 0.000 1.064 44 V CA 1.177 63.057 62.300 -0.699 0.000 1.066 44 V CB -1.088 30.206 31.823 -0.882 0.000 0.667 44 V HN 0.056 nan 8.190 nan 0.000 0.461 48 H N 0.208 119.083 119.070 -0.326 0.000 2.768 48 H HA 0.451 4.992 4.556 -0.025 0.000 0.228 48 H C -0.573 174.449 175.328 -0.510 0.000 1.812 48 H CA 0.011 55.603 56.048 -0.760 0.000 1.273 48 H CB -0.962 28.316 29.762 -0.807 0.000 1.631 48 H HN 0.275 nan 8.280 nan 0.000 0.526 49 F N -1.177 118.771 119.950 -0.004 0.000 2.174 49 F HA -0.137 4.377 4.527 -0.022 0.000 0.528 49 F C -2.565 173.274 175.800 0.066 0.000 1.296 49 F CA -1.304 56.689 58.000 -0.012 0.000 1.691 49 F CB -1.028 37.916 39.000 -0.093 0.000 2.705 49 F HN 0.382 nan 8.300 nan 0.000 0.723 50 P HA 0.029 nan 4.420 nan 0.000 0.257 50 P C 0.952 178.349 177.300 0.162 0.000 1.153 50 P CA 2.452 65.652 63.100 0.166 0.000 0.762 50 P CB 0.374 32.152 31.700 0.129 0.000 0.743 51 G N 2.212 111.095 108.800 0.139 0.000 2.175 51 G HA2 -0.278 3.668 3.960 -0.025 0.000 0.265 51 G HA3 -0.278 3.668 3.960 -0.025 0.000 0.265 51 G C 0.203 175.227 174.900 0.206 0.000 0.979 51 G CA 0.483 45.658 45.100 0.124 0.000 0.663 51 G HN 0.802 nan 8.290 nan 0.000 0.533 52 H N -0.270 118.862 119.070 0.104 0.000 2.734 52 H HA 0.439 4.981 4.556 -0.024 0.000 0.247 52 H C -2.811 172.641 175.328 0.207 0.000 1.415 52 H CA -1.174 54.942 56.048 0.113 0.000 1.514 52 H CB 1.423 31.221 29.762 0.059 0.000 1.841 52 H HN 0.165 nan 8.280 nan 0.000 0.609 53 P HA 0.219 nan 4.420 nan 0.000 0.276 53 P C -0.526 176.843 177.300 0.116 0.000 1.264 53 P CA -0.201 62.985 63.100 0.143 0.000 0.769 53 P CB 1.091 32.694 31.700 -0.161 0.000 0.840 54 I N 4.351 125.099 120.570 0.297 0.000 2.436 54 I HA 0.258 4.413 4.170 -0.025 0.000 0.289 54 I C -0.121 176.279 176.117 0.472 0.000 1.010 54 I CA -1.066 60.410 61.300 0.292 0.000 1.098 54 I CB 1.505 39.588 38.000 0.137 0.000 1.266 54 I HN 0.266 nan 8.210 nan 0.000 0.434 55 Y N 8.256 128.768 120.300 0.354 0.000 2.569 55 Y HA 0.242 4.775 4.550 -0.027 0.000 0.332 55 Y C -1.937 173.931 175.900 -0.054 0.000 1.120 55 Y CA -1.512 56.609 58.100 0.036 0.000 1.416 55 Y CB 0.602 39.137 38.460 0.124 0.000 1.210 55 Y HN 0.419 nan 8.280 nan 0.000 0.528 56 P HA -0.004 nan 4.420 nan 0.000 0.264 56 P C 0.625 177.658 177.300 -0.444 0.000 1.193 56 P CA 0.644 63.344 63.100 -0.668 0.000 0.763 56 P CB 1.021 32.137 31.700 -0.974 0.000 0.810 57 G N 3.007 111.604 108.800 -0.340 0.000 2.513 57 G HA2 -0.298 3.647 3.960 -0.025 0.000 0.219 57 G HA3 -0.298 3.647 3.960 -0.025 0.000 0.219 57 G C 1.353 176.196 174.900 -0.096 0.000 1.160 57 G CA 1.333 46.240 45.100 -0.321 0.000 0.767 57 G HN 0.489 nan 8.290 nan 0.000 0.571 58 V N -0.798 118.987 119.914 -0.216 0.000 2.594 58 V HA -0.029 4.076 4.120 -0.025 0.000 0.253 58 V C 2.656 178.711 176.094 -0.065 0.000 1.069 58 V CA 1.570 63.836 62.300 -0.057 0.000 1.082 58 V CB -0.538 31.233 31.823 -0.087 0.000 0.680 58 V HN 0.356 nan 8.190 nan 0.000 0.469 59 L N -0.453 120.645 121.223 -0.208 0.000 2.156 59 L HA 0.006 4.331 4.340 -0.025 0.000 0.208 59 L C 2.626 179.524 176.870 0.047 0.000 1.095 59 L CA 1.371 56.079 54.840 -0.221 0.000 0.770 59 L CB -0.472 41.222 42.059 -0.609 0.000 0.914 59 L HN 0.273 nan 8.230 nan 0.000 0.439 60 I N -0.010 120.668 120.570 0.180 0.000 2.163 60 I HA -0.334 3.821 4.170 -0.025 0.000 0.243 60 I C 2.480 178.711 176.117 0.190 0.000 1.085 60 I CA 1.442 62.937 61.300 0.325 0.000 1.347 60 I CB -0.438 37.765 38.000 0.339 0.000 1.044 60 I HN 0.232 nan 8.210 nan 0.000 0.408 61 L N 0.487 121.785 121.223 0.125 0.000 2.013 61 L HA -0.249 4.076 4.340 -0.025 0.000 0.212 61 L C 2.675 179.475 176.870 -0.117 0.000 1.073 61 L CA 1.779 56.626 54.840 0.011 0.000 0.753 61 L CB -0.773 41.312 42.059 0.044 0.000 0.890 61 L HN 0.293 nan 8.230 nan 0.000 0.432 62 E N 0.673 120.813 120.200 -0.099 0.000 2.110 62 E HA -0.067 4.269 4.350 -0.025 0.000 0.193 62 E C 1.298 177.731 176.600 -0.279 0.000 0.988 62 E CA 0.809 57.109 56.400 -0.166 0.000 0.804 62 E CB -0.281 29.343 29.700 -0.127 0.000 0.745 62 E HN 0.344 nan 8.360 nan 0.000 0.458 66 Q N 0.302 119.853 119.800 -0.414 0.000 2.123 66 Q HA -0.063 4.262 4.340 -0.025 0.000 0.199 66 Q C 1.845 177.685 176.000 -0.266 0.000 0.966 66 Q CA 1.960 57.565 55.803 -0.329 0.000 0.845 66 Q CB -0.195 28.300 28.738 -0.405 0.000 0.907 66 Q HN 0.692 nan 8.270 nan 0.000 0.439 67 T N 0.191 114.543 114.554 -0.338 0.000 2.684 67 T HA -0.154 4.181 4.350 -0.025 0.000 0.267 67 T C 1.815 176.418 174.700 -0.163 0.000 1.036 67 T CA 1.345 63.307 62.100 -0.230 0.000 1.148 67 T CB -0.648 68.067 68.868 -0.256 0.000 0.863 67 T HN 0.546 nan 8.240 nan 0.000 0.436 68 G N 0.885 109.527 108.800 -0.263 0.000 2.432 68 G HA2 -0.036 3.909 3.960 -0.025 0.000 0.219 68 G HA3 -0.036 3.909 3.960 -0.025 0.000 0.219 68 G C 1.700 176.517 174.900 -0.139 0.000 1.135 68 G CA 0.931 45.786 45.100 -0.409 0.000 0.767 68 G HN 0.573 nan 8.290 nan 0.000 0.550 69 G N 0.699 109.515 108.800 0.028 0.000 2.446 69 G HA2 -0.195 3.750 3.960 -0.025 0.000 0.217 69 G HA3 -0.195 3.750 3.960 -0.025 0.000 0.217 69 G C 1.795 176.802 174.900 0.178 0.000 1.168 69 G CA 1.414 46.599 45.100 0.141 0.000 0.771 69 G HN 0.328 nan 8.290 nan 0.000 0.551 70 V N 0.877 120.845 119.914 0.090 0.000 2.295 70 V HA -0.158 3.947 4.120 -0.025 0.000 0.246 70 V C 2.683 178.840 176.094 0.104 0.000 1.049 70 V CA 1.652 64.010 62.300 0.097 0.000 1.024 70 V CB -0.711 31.123 31.823 0.018 0.000 0.648 70 V HN 0.332 nan 8.190 nan 0.000 0.447 71 L N 0.985 122.255 121.223 0.078 0.000 2.012 71 L HA -0.158 4.167 4.340 -0.025 0.000 0.210 71 L C 2.490 179.380 176.870 0.035 0.000 1.073 71 L CA 2.434 57.347 54.840 0.122 0.000 0.748 71 L CB -1.075 41.122 42.059 0.230 0.000 0.891 71 L HN 0.238 nan 8.230 nan 0.000 0.431 72 A N -0.949 121.813 122.820 -0.097 0.000 1.865 72 A HA -0.261 4.044 4.320 -0.025 0.000 0.217 72 A C 2.230 179.581 177.584 -0.387 0.000 1.191 72 A CA 2.166 53.894 52.037 -0.515 0.000 0.623 72 A CB -1.311 17.339 19.000 -0.584 0.000 0.826 72 A HN 0.479 nan 8.150 nan 0.000 0.444 73 F N 0.041 119.881 119.950 -0.182 0.000 2.216 73 F HA -0.131 4.384 4.527 -0.021 0.000 0.300 73 F C 2.464 178.219 175.800 -0.076 0.000 1.085 73 F CA 1.487 59.416 58.000 -0.119 0.000 1.326 73 F CB 0.077 39.030 39.000 -0.079 0.000 1.027 73 F HN 0.219 nan 8.300 nan 0.000 0.497 74 E N -0.013 120.261 120.200 0.124 0.000 2.482 74 E HA 0.002 4.337 4.350 -0.025 0.000 0.196 74 E C 0.743 177.387 176.600 0.073 0.000 1.047 74 E CA 0.239 56.695 56.400 0.093 0.000 0.869 74 E CB 0.020 29.773 29.700 0.089 0.000 0.836 74 E HN 0.255 nan 8.360 nan 0.000 0.520 84 S N 1.687 117.441 115.700 0.089 0.000 2.434 84 S HA 0.421 4.876 4.470 -0.025 0.000 0.318 84 S C -1.081 173.583 174.600 0.106 0.000 1.062 84 S CA -0.347 57.914 58.200 0.102 0.000 1.116 84 S CB -0.148 63.080 63.200 0.047 0.000 0.977 84 S HN 0.313 nan 8.310 nan 0.000 0.480 85 K N 2.292 122.803 120.400 0.185 0.000 2.522 85 K HA 0.578 4.883 4.320 -0.025 0.000 0.275 85 K C -1.408 175.279 176.600 0.146 0.000 1.006 85 K CA -0.966 55.367 56.287 0.075 0.000 0.890 85 K CB 2.020 34.488 32.500 -0.053 0.000 1.475 85 K HN 0.364 nan 8.250 nan 0.000 0.441 86 V N 0.860 120.782 119.914 0.013 0.000 2.667 86 V HA 0.414 4.519 4.120 -0.025 0.000 0.308 86 V C -0.398 175.623 176.094 -0.122 0.000 1.048 86 V CA -1.002 61.322 62.300 0.040 0.000 0.928 86 V CB 1.759 33.551 31.823 -0.053 0.000 1.004 86 V HN 0.425 nan 8.190 nan 0.000 0.444 87 V N 3.988 123.861 119.914 -0.069 0.000 2.275 87 V HA 0.307 4.412 4.120 -0.025 0.000 0.272 87 V C -0.934 175.182 176.094 0.036 0.000 1.028 87 V CA -0.494 61.707 62.300 -0.164 0.000 0.810 87 V CB 0.664 32.311 31.823 -0.294 0.000 1.043 87 V HN 0.721 nan 8.190 nan 0.000 0.453 88 Y N 4.952 125.187 120.300 -0.108 0.000 2.383 88 Y HA 0.485 5.021 4.550 -0.024 0.000 0.344 88 Y C -0.165 175.690 175.900 -0.075 0.000 0.986 88 Y CA -1.768 56.324 58.100 -0.014 0.000 1.175 88 Y CB 1.011 39.461 38.460 -0.018 0.000 1.152 88 Y HN 0.503 nan 8.280 nan 0.000 0.511 89 F N 3.626 123.731 119.950 0.259 0.000 2.413 89 F HA 0.154 4.665 4.527 -0.026 0.000 0.359 89 F C 1.382 177.184 175.800 0.003 0.000 1.122 89 F CA 0.024 58.097 58.000 0.122 0.000 1.160 89 F CB 1.038 40.106 39.000 0.113 0.000 1.146 89 F HN 0.492 nan 8.300 nan 0.000 0.514 90 T N -0.675 113.921 114.554 0.071 0.000 3.040 90 T HA 0.430 4.765 4.350 -0.025 0.000 0.250 90 T C 0.646 175.358 174.700 0.020 0.000 1.058 90 T CA 0.089 62.151 62.100 -0.063 0.000 0.988 90 T CB 0.291 69.060 68.868 -0.166 0.000 0.993 90 T HN 0.623 nan 8.240 nan 0.000 0.519 91 G N 0.529 109.395 108.800 0.111 0.000 2.733 91 G HA2 0.655 4.600 3.960 -0.025 0.000 0.297 91 G HA3 0.655 4.600 3.960 -0.025 0.000 0.297 91 G C -1.794 173.188 174.900 0.138 0.000 1.422 91 G CA -0.879 44.279 45.100 0.098 0.000 0.942 91 G HN 0.331 nan 8.290 nan 0.000 0.510 92 I N 1.073 121.697 120.570 0.091 0.000 2.582 92 I HA 0.479 4.634 4.170 -0.025 0.000 0.292 92 I C -1.391 174.757 176.117 0.051 0.000 1.066 92 I CA -0.688 60.658 61.300 0.077 0.000 1.053 92 I CB 2.721 40.754 38.000 0.054 0.000 1.241 92 I HN 0.373 nan 8.210 nan 0.000 0.421 93 D N 2.809 123.233 120.400 0.041 0.000 2.596 93 D HA 0.479 5.104 4.640 -0.025 0.000 0.234 93 D C 0.313 176.612 176.300 -0.001 0.000 1.181 93 D CA 0.208 54.221 54.000 0.022 0.000 0.856 93 D CB 2.287 43.104 40.800 0.028 0.000 1.498 93 D HN 0.764 nan 8.370 nan 0.000 0.446 94 G N 0.986 109.780 108.800 -0.010 0.000 2.390 94 G HA2 0.007 3.952 3.960 -0.025 0.000 0.299 94 G HA3 0.007 3.952 3.960 -0.025 0.000 0.299 94 G C 0.291 175.145 174.900 -0.077 0.000 1.002 94 G CA 0.600 45.682 45.100 -0.030 0.000 0.979 94 G HN 0.675 nan 8.290 nan 0.000 0.513 95 A N -0.239 122.519 122.820 -0.103 0.000 2.362 95 A HA 0.730 5.035 4.320 -0.025 0.000 0.276 95 A C 0.455 177.818 177.584 -0.368 0.000 1.153 95 A CA 0.254 52.142 52.037 -0.248 0.000 0.813 95 A CB 0.667 19.536 19.000 -0.219 0.000 1.081 95 A HN 0.534 nan 8.150 nan 0.000 0.507 96 K N 1.676 121.769 120.400 -0.511 0.000 2.468 96 K HA 0.620 4.926 4.320 -0.025 0.000 0.252 96 K C -1.758 174.496 176.600 -0.577 0.000 0.932 96 K CA -0.324 55.721 56.287 -0.404 0.000 0.794 96 K CB 1.346 33.749 32.500 -0.163 0.000 1.241 96 K HN 0.571 nan 8.250 nan 0.000 0.428 97 F N 2.678 122.634 119.950 0.010 0.000 2.444 97 F HA 0.493 5.005 4.527 -0.025 0.000 0.342 97 F C 1.300 177.110 175.800 0.016 0.000 1.121 97 F CA -0.756 57.254 58.000 0.015 0.000 0.997 97 F CB 1.628 40.646 39.000 0.031 0.000 1.130 97 F HN 0.435 nan 8.300 nan 0.000 0.454 98 R N 0.885 121.477 120.500 0.153 0.000 2.040 98 R HA 0.263 4.588 4.340 -0.025 0.000 0.209 98 R C -0.244 176.116 176.300 0.101 0.000 1.281 98 R CA 0.383 56.535 56.100 0.088 0.000 1.064 98 R CB 0.240 30.556 30.300 0.027 0.000 0.950 98 R HN 0.555 nan 8.270 nan 0.000 0.462 99 N N 0.885 119.642 118.700 0.095 0.000 2.292 99 N HA 0.376 5.101 4.740 -0.025 0.000 0.303 99 N C -2.646 172.929 175.510 0.109 0.000 1.140 99 N CA -1.692 51.411 53.050 0.089 0.000 0.788 99 N CB 1.212 39.738 38.487 0.066 0.000 1.361 99 N HN 0.006 nan 8.380 nan 0.000 0.489 100 P HA 0.149 nan 4.420 nan 0.000 0.269 100 P C -0.629 176.738 177.300 0.112 0.000 1.215 100 P CA -0.239 62.931 63.100 0.116 0.000 0.780 100 P CB 0.644 32.402 31.700 0.097 0.000 0.898 101 V N 3.982 123.987 119.914 0.153 0.000 2.435 101 V HA 0.455 4.560 4.120 -0.025 0.000 0.290 101 V C 0.457 176.654 176.094 0.171 0.000 1.030 101 V CA -0.463 61.922 62.300 0.143 0.000 0.881 101 V CB 1.182 33.118 31.823 0.189 0.000 0.983 101 V HN 0.492 nan 8.190 nan 0.000 0.445 102 R N 3.948 124.492 120.500 0.072 0.000 2.854 102 R HA 0.519 4.844 4.340 -0.025 0.000 0.271 102 R C -2.879 173.354 176.300 -0.113 0.000 0.994 102 R CA -2.218 53.877 56.100 -0.008 0.000 0.945 102 R CB 1.860 32.136 30.300 -0.040 0.000 1.194 102 R HN 0.359 nan 8.270 nan 0.000 0.476 103 P HA -0.089 nan 4.420 nan 0.000 0.263 103 P C 0.620 177.826 177.300 -0.158 0.000 1.175 103 P CA 1.350 64.252 63.100 -0.329 0.000 0.761 103 P CB 0.412 31.837 31.700 -0.458 0.000 0.794 104 G N 1.834 110.572 108.800 -0.103 0.000 2.232 104 G HA2 -0.173 3.772 3.960 -0.025 0.000 0.226 104 G HA3 -0.173 3.772 3.960 -0.025 0.000 0.226 104 G C -0.126 174.743 174.900 -0.051 0.000 0.996 104 G CA -0.345 44.716 45.100 -0.066 0.000 0.626 104 G HN 0.504 nan 8.290 nan 0.000 0.509 105 D N 0.583 120.949 120.400 -0.056 0.000 2.345 105 D HA 0.440 5.065 4.640 -0.025 0.000 0.247 105 D C 0.662 176.929 176.300 -0.055 0.000 1.108 105 D CA -0.135 53.835 54.000 -0.049 0.000 0.894 105 D CB 0.881 41.654 40.800 -0.045 0.000 1.203 105 D HN 0.338 nan 8.370 nan 0.000 0.430 106 R N 2.220 122.688 120.500 -0.053 0.000 2.202 106 R HA 0.223 4.548 4.340 -0.025 0.000 0.334 106 R C -0.739 175.516 176.300 -0.075 0.000 1.036 106 R CA -0.801 55.270 56.100 -0.049 0.000 0.878 106 R CB 0.327 30.569 30.300 -0.096 0.000 1.067 106 R HN 0.197 nan 8.270 nan 0.000 0.457 107 L N 5.242 126.393 121.223 -0.120 0.000 2.312 107 L HA 0.254 4.580 4.340 -0.025 0.000 0.287 107 L C -1.149 175.517 176.870 -0.341 0.000 1.091 107 L CA 0.009 54.708 54.840 -0.235 0.000 0.846 107 L CB 0.877 42.722 42.059 -0.356 0.000 1.219 107 L HN 0.541 nan 8.230 nan 0.000 0.439 108 D N 4.587 124.885 120.400 -0.170 0.000 2.295 108 D HA 0.237 4.862 4.640 -0.025 0.000 0.248 108 D C -1.013 175.259 176.300 -0.047 0.000 1.154 108 D CA 0.540 54.503 54.000 -0.062 0.000 0.857 108 D CB 0.409 41.255 40.800 0.077 0.000 1.117 108 D HN 0.405 nan 8.370 nan 0.000 0.468 109 Y N 1.376 121.782 120.300 0.175 0.000 2.323 109 Y HA 0.431 4.965 4.550 -0.027 0.000 0.331 109 Y C 0.952 176.948 175.900 0.159 0.000 1.092 109 Y CA -0.577 57.602 58.100 0.131 0.000 1.150 109 Y CB 1.291 39.789 38.460 0.064 0.000 1.200 109 Y HN 0.264 nan 8.280 nan 0.000 0.472 113 V N 3.311 123.301 119.914 0.127 0.000 2.427 113 V HA 0.158 4.263 4.120 -0.025 0.000 0.268 113 V C 1.373 177.371 176.094 -0.160 0.000 1.046 113 V CA 0.125 62.327 62.300 -0.164 0.000 0.970 113 V CB 0.739 32.395 31.823 -0.280 0.000 1.001 113 V HN 0.889 nan 8.190 nan 0.000 0.476 114 V N 1.985 121.793 119.914 -0.177 0.000 2.949 114 V HA 0.345 4.450 4.120 -0.025 0.000 0.245 114 V C 0.719 176.700 176.094 -0.188 0.000 1.086 114 V CA 0.650 62.874 62.300 -0.127 0.000 1.097 114 V CB -0.277 31.512 31.823 -0.057 0.000 0.762 114 V HN 0.696 nan 8.190 nan 0.000 0.470 115 K N 1.507 121.741 120.400 -0.276 0.000 2.469 115 K HA 0.450 4.756 4.320 -0.025 0.000 0.254 115 K C -1.450 174.837 176.600 -0.521 0.000 0.939 115 K CA -0.423 55.680 56.287 -0.308 0.000 0.812 115 K CB 2.497 34.874 32.500 -0.205 0.000 1.301 115 K HN 0.397 nan 8.250 nan 0.000 0.433 116 N N 2.315 120.684 118.700 -0.552 0.000 2.480 116 N HA 0.269 4.994 4.740 -0.025 0.000 0.289 116 N C -1.316 173.943 175.510 -0.419 0.000 1.073 116 N CA -0.541 52.019 53.050 -0.816 0.000 0.885 116 N CB 1.218 39.038 38.487 -1.112 0.000 1.421 116 N HN 0.426 nan 8.380 nan 0.000 0.503 117 R N 2.911 123.252 120.500 -0.266 0.000 2.521 117 R HA 0.281 4.606 4.340 -0.025 0.000 0.295 117 R C 0.843 177.136 176.300 -0.011 0.000 1.183 117 R CA 0.003 56.037 56.100 -0.110 0.000 0.957 117 R CB 1.110 31.359 30.300 -0.085 0.000 1.171 117 R HN 0.951 nan 8.270 nan 0.000 0.494 118 G N 4.061 112.868 108.800 0.012 0.000 2.699 118 G HA2 -0.441 3.505 3.960 -0.025 0.000 0.347 118 G HA3 -0.441 3.505 3.960 -0.025 0.000 0.347 118 G C 0.320 175.304 174.900 0.141 0.000 1.225 118 G CA 0.897 46.033 45.100 0.060 0.000 0.973 118 G HN 0.703 nan 8.290 nan 0.000 0.551 122 I N 3.624 124.037 120.570 -0.262 0.000 2.436 122 I HA 0.441 4.596 4.170 -0.025 0.000 0.289 122 I C -0.819 175.149 176.117 -0.249 0.000 1.010 122 I CA -0.953 60.270 61.300 -0.127 0.000 1.098 122 I CB 0.848 38.803 38.000 -0.075 0.000 1.266 122 I HN 0.186 nan 8.210 nan 0.000 0.434 123 F N 4.138 124.182 119.950 0.156 0.000 2.480 123 F HA 0.435 4.948 4.527 -0.023 0.000 0.329 123 F C 0.521 176.383 175.800 0.104 0.000 1.091 123 F CA -0.854 57.239 58.000 0.154 0.000 0.972 123 F CB 1.829 40.965 39.000 0.228 0.000 1.150 123 F HN 0.331 nan 8.300 nan 0.000 0.467 124 K N 1.686 122.241 120.400 0.259 0.000 2.227 124 K HA 0.667 4.972 4.320 -0.025 0.000 0.280 124 K C -0.328 176.388 176.600 0.193 0.000 1.041 124 K CA -0.309 56.083 56.287 0.175 0.000 0.905 124 K CB 0.924 33.492 32.500 0.113 0.000 1.068 124 K HN 0.829 nan 8.250 nan 0.000 0.470 125 G N 3.329 112.208 108.800 0.132 0.000 2.452 125 G HA2 0.423 4.368 3.960 -0.025 0.000 0.324 125 G HA3 0.423 4.368 3.960 -0.025 0.000 0.324 125 G C -1.433 173.492 174.900 0.041 0.000 1.214 125 G CA -0.531 44.627 45.100 0.097 0.000 0.947 125 G HN 0.629 nan 8.290 nan 0.000 0.478 126 Q N -0.535 119.297 119.800 0.054 0.000 2.359 126 Q HA 0.657 4.982 4.340 -0.025 0.000 0.274 126 Q C -0.795 175.168 176.000 -0.061 0.000 1.074 126 Q CA -0.813 54.948 55.803 -0.071 0.000 0.810 126 Q CB 2.875 31.571 28.738 -0.070 0.000 1.342 126 Q HN 0.807 nan 8.270 nan 0.000 0.427 127 A N 1.968 124.656 122.820 -0.219 0.000 2.365 127 A HA 0.884 5.189 4.320 -0.025 0.000 0.318 127 A C -1.525 175.836 177.584 -0.372 0.000 1.091 127 A CA -0.374 51.586 52.037 -0.129 0.000 0.763 127 A CB 0.738 19.741 19.000 0.004 0.000 1.248 127 A HN 0.581 nan 8.150 nan 0.000 0.442 128 F N 0.596 120.531 119.950 -0.025 0.000 2.577 128 F HA 0.640 5.152 4.527 -0.026 0.000 0.318 128 F C -0.165 175.602 175.800 -0.054 0.000 1.065 128 F CA -0.707 57.277 58.000 -0.027 0.000 0.929 128 F CB 2.702 41.688 39.000 -0.025 0.000 1.237 128 F HN 0.282 nan 8.300 nan 0.000 0.468 129 V N 1.332 121.347 119.914 0.168 0.000 2.488 129 V HA 0.251 4.356 4.120 -0.025 0.000 0.293 129 V C -0.955 175.185 176.094 0.077 0.000 1.027 129 V CA -1.154 61.190 62.300 0.074 0.000 0.862 129 V CB 1.218 33.061 31.823 0.032 0.000 1.008 129 V HN 0.853 nan 8.190 nan 0.000 0.428 130 D N 4.140 124.561 120.400 0.035 0.000 2.751 130 D HA -0.158 4.467 4.640 -0.025 0.000 0.233 130 D C 1.294 177.614 176.300 0.033 0.000 1.149 130 D CA 2.042 56.049 54.000 0.011 0.000 0.682 130 D CB -0.872 39.932 40.800 0.008 0.000 1.068 130 D HN 1.460 nan 8.370 nan 0.000 0.429 131 G N -0.928 107.910 108.800 0.063 0.000 2.148 131 G HA2 -0.344 3.601 3.960 -0.025 0.000 0.254 131 G HA3 -0.344 3.601 3.960 -0.025 0.000 0.254 131 G C 0.015 175.092 174.900 0.295 0.000 0.981 131 G CA 0.091 45.227 45.100 0.061 0.000 0.670 131 G HN 0.463 nan 8.290 nan 0.000 0.528 132 N N 0.290 119.170 118.700 0.299 0.000 2.425 132 N HA 0.400 5.125 4.740 -0.025 0.000 0.268 132 N C 0.086 175.692 175.510 0.160 0.000 0.991 132 N CA -0.567 52.611 53.050 0.214 0.000 0.931 132 N CB 1.776 40.327 38.487 0.107 0.000 1.130 132 N HN 0.260 nan 8.380 nan 0.000 0.493 133 L N 4.060 125.292 121.223 0.014 0.000 2.584 133 L HA -0.053 4.272 4.340 -0.025 0.000 0.272 133 L C 1.117 177.891 176.870 -0.161 0.000 1.195 133 L CA 0.527 55.173 54.840 -0.322 0.000 0.920 133 L CB 0.517 42.432 42.059 -0.240 0.000 1.173 133 L HN 0.459 nan 8.230 nan 0.000 0.489 134 V N 2.066 121.872 119.914 -0.182 0.000 3.484 134 V HA 0.762 4.868 4.120 -0.025 0.000 0.252 134 V C 0.563 176.650 176.094 -0.012 0.000 1.282 134 V CA 0.497 62.773 62.300 -0.039 0.000 1.104 134 V CB -0.375 31.457 31.823 0.015 0.000 0.868 134 V HN 0.953 nan 8.190 nan 0.000 0.457 135 A N 0.780 123.538 122.820 -0.103 0.000 2.612 135 A HA 0.822 5.127 4.320 -0.025 0.000 0.293 135 A C -1.041 176.423 177.584 -0.200 0.000 1.075 135 A CA -0.018 51.937 52.037 -0.137 0.000 0.680 135 A CB 1.666 20.652 19.000 -0.022 0.000 1.279 135 A HN 0.714 nan 8.150 nan 0.000 0.411 136 E N 0.065 120.118 120.200 -0.246 0.000 2.390 136 E HA 0.772 5.107 4.350 -0.025 0.000 0.280 136 E C -0.909 175.581 176.600 -0.184 0.000 0.992 136 E CA -0.515 55.779 56.400 -0.176 0.000 0.790 136 E CB 1.867 31.481 29.700 -0.144 0.000 1.248 136 E HN 2.157 nan 8.360 nan 0.000 0.447 137 A N 1.602 124.365 122.820 -0.096 0.000 2.544 137 A HA 0.473 4.778 4.320 -0.025 0.000 0.291 137 A C -1.686 175.907 177.584 0.014 0.000 1.055 137 A CA -0.746 51.252 52.037 -0.064 0.000 0.651 137 A CB 1.781 20.729 19.000 -0.088 0.000 1.296 137 A HN 0.641 nan 8.150 nan 0.000 0.431 138 E N 0.909 121.132 120.200 0.039 0.000 2.134 138 E HA 0.530 4.865 4.350 -0.025 0.000 0.278 138 E C -1.279 175.407 176.600 0.145 0.000 0.959 138 E CA -0.547 55.910 56.400 0.095 0.000 0.783 138 E CB 0.784 30.523 29.700 0.066 0.000 1.095 138 E HN 0.459 nan 8.360 nan 0.000 0.399 139 L N 4.101 125.479 121.223 0.258 0.000 2.322 139 L HA 0.428 4.753 4.340 -0.025 0.000 0.281 139 L C 0.038 177.194 176.870 0.477 0.000 1.014 139 L CA -0.617 54.447 54.840 0.373 0.000 0.815 139 L CB 1.277 43.587 42.059 0.418 0.000 1.247 139 L HN 0.426 nan 8.230 nan 0.000 0.421 140 K N 2.675 123.307 120.400 0.387 0.000 2.265 140 K HA 0.759 5.064 4.320 -0.025 0.000 0.267 140 K C -0.931 175.774 176.600 0.176 0.000 0.994 140 K CA -0.123 56.311 56.287 0.245 0.000 0.860 140 K CB 2.015 34.598 32.500 0.139 0.000 1.099 140 K HN 0.819 nan 8.250 nan 0.000 0.448 144 V N 4.458 124.327 119.914 -0.075 0.000 3.126 144 V HA 0.592 4.697 4.120 -0.025 0.000 0.314 144 V C -0.055 176.014 176.094 -0.042 0.000 1.138 144 V CA -0.649 61.629 62.300 -0.038 0.000 1.034 144 V CB 1.910 33.733 31.823 0.001 0.000 1.075 144 V HN 0.675 nan 8.190 nan 0.000 0.442 145 D N 0.000 120.387 120.400 -0.022 0.000 6.856 145 D HA 0.000 4.625 4.640 -0.025 0.000 0.175 145 D CA 0.000 53.993 54.000 -0.011 0.000 0.868 145 D CB 0.000 40.797 40.800 -0.005 0.000 0.688 145 D HN 0.000 nan 8.370 nan 0.000 0.683