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_F DATA FIRST_RESID 2 DATA SEQUENCE IDVXQIQEIL PHRYPFLLVD KITELKVKEV VLGYKNISIS DHVFXGHFPG DATA SEQUENCE HPIYPGVLIL EGXAQTGGVL AFESXEXXXX 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 -0.040 0.000 1.063 2 I CA 0.000 61.290 61.300 -0.017 0.000 1.566 2 I CB 0.000 37.993 38.000 -0.011 0.000 1.214 3 D N 6.655 127.034 120.400 -0.034 0.000 2.506 3 D HA 0.475 5.125 4.640 0.018 0.000 0.272 3 D C 0.260 176.533 176.300 -0.045 0.000 1.214 3 D CA -0.305 53.669 54.000 -0.045 0.000 1.067 3 D CB 1.845 42.630 40.800 -0.026 0.000 1.117 3 D HN 0.484 nan 8.370 nan 0.000 0.578 7 I N 1.920 122.468 120.570 -0.037 0.000 2.208 7 I HA -0.307 3.873 4.170 0.018 0.000 0.245 7 I C 1.996 178.089 176.117 -0.040 0.000 1.097 7 I CA 1.662 62.937 61.300 -0.043 0.000 1.363 7 I CB -0.076 37.895 38.000 -0.049 0.000 1.051 7 I HN 0.248 nan 8.210 nan 0.000 0.413 8 Q N 0.200 119.985 119.800 -0.025 0.000 2.369 8 Q HA -0.135 4.216 4.340 0.018 0.000 0.206 8 Q C 1.803 177.779 176.000 -0.040 0.000 0.963 8 Q CA 0.643 56.437 55.803 -0.015 0.000 0.894 8 Q CB 0.006 28.748 28.738 0.006 0.000 0.965 8 Q HN 0.463 nan 8.270 nan 0.000 0.475 9 E N 0.277 120.447 120.200 -0.052 0.000 2.347 9 E HA -0.082 4.279 4.350 0.018 0.000 0.196 9 E C 1.558 178.083 176.600 -0.124 0.000 1.008 9 E CA 0.803 57.161 56.400 -0.069 0.000 0.852 9 E CB 0.269 29.937 29.700 -0.053 0.000 0.783 9 E HN 0.459 nan 8.360 nan 0.000 0.505 10 I N -0.146 120.337 120.570 -0.146 0.000 2.899 10 I HA 0.003 4.183 4.170 0.018 0.000 0.257 10 I C 0.882 176.760 176.117 -0.398 0.000 1.115 10 I CA 0.139 61.282 61.300 -0.261 0.000 1.451 10 I CB 0.430 38.340 38.000 -0.150 0.000 1.251 10 I HN -0.115 nan 8.210 nan 0.000 0.456 11 L N 2.544 123.665 121.223 -0.170 0.000 2.357 11 L HA 0.262 4.612 4.340 0.018 0.000 0.273 11 L C -1.563 175.318 176.870 0.018 0.000 1.080 11 L CA -1.410 53.420 54.840 -0.016 0.000 0.803 11 L CB 0.670 42.821 42.059 0.153 0.000 1.174 11 L HN -0.055 nan 8.230 nan 0.000 0.443 12 P HA -0.044 nan 4.420 nan 0.000 0.245 12 P C 0.233 177.531 177.300 -0.002 0.000 1.206 12 P CA 0.455 63.544 63.100 -0.019 0.000 0.781 12 P CB 0.131 31.794 31.700 -0.062 0.000 0.994 13 H N 1.334 120.424 119.070 0.033 0.000 2.972 13 H HA 0.164 4.731 4.556 0.017 0.000 0.343 13 H C 0.758 176.122 175.328 0.060 0.000 1.054 13 H CA 0.413 56.499 56.048 0.063 0.000 1.412 13 H CB 0.639 30.447 29.762 0.076 0.000 1.385 13 H HN 0.000 nan 8.280 nan 0.000 0.600 14 R N 1.327 121.936 120.500 0.182 0.000 2.888 14 R HA 0.103 4.454 4.340 0.018 0.000 0.264 14 R C -0.778 175.639 176.300 0.195 0.000 1.045 14 R CA -1.268 54.930 56.100 0.162 0.000 0.962 14 R CB 0.857 31.225 30.300 0.113 0.000 1.210 14 R HN 0.562 nan 8.270 nan 0.000 0.479 15 Y N 3.838 124.192 120.300 0.091 0.000 2.811 15 Y HA 0.026 4.585 4.550 0.014 0.000 0.334 15 Y C -1.098 174.860 175.900 0.096 0.000 1.247 15 Y CA -0.568 57.589 58.100 0.095 0.000 1.526 15 Y CB 0.513 39.011 38.460 0.063 0.000 1.284 15 Y HN 0.346 nan 8.280 nan 0.000 0.586 16 P HA 0.134 nan 4.420 nan 0.000 0.243 16 P C -0.659 176.633 177.300 -0.015 0.000 1.672 16 P CA 0.433 63.076 63.100 -0.761 0.000 1.000 16 P CB -0.432 30.741 31.700 -0.877 0.000 1.562 17 F N 0.528 120.429 119.950 -0.083 0.000 2.835 17 F HA 0.276 4.812 4.527 0.015 0.000 0.342 17 F C -0.061 175.789 175.800 0.084 0.000 1.202 17 F CA -0.647 57.361 58.000 0.013 0.000 1.240 17 F CB 0.820 39.829 39.000 0.015 0.000 1.005 17 F HN -0.187 nan 8.300 nan 0.000 0.507 18 L N 2.163 123.449 121.223 0.105 0.000 2.264 18 L HA 0.412 4.762 4.340 0.018 0.000 0.287 18 L C -0.299 176.549 176.870 -0.037 0.000 1.039 18 L CA 0.182 55.055 54.840 0.056 0.000 0.829 18 L CB 0.680 42.806 42.059 0.110 0.000 1.211 18 L HN 0.229 nan 8.230 nan 0.000 0.427 19 L N 5.880 127.022 121.223 -0.134 0.000 2.818 19 L HA 0.342 4.693 4.340 0.018 0.000 0.243 19 L C -0.559 176.303 176.870 -0.015 0.000 1.185 19 L CA -0.203 54.580 54.840 -0.094 0.000 0.988 19 L CB 0.230 42.193 42.059 -0.160 0.000 1.292 19 L HN 0.335 nan 8.230 nan 0.000 0.519 20 V N -1.565 118.319 119.914 -0.050 0.000 2.531 20 V HA 0.278 4.408 4.120 0.018 0.000 0.301 20 V C 0.010 176.067 176.094 -0.062 0.000 1.034 20 V CA -0.578 61.715 62.300 -0.012 0.000 0.865 20 V CB 2.217 33.982 31.823 -0.096 0.000 0.995 20 V HN 0.032 nan 8.190 nan 0.000 0.424 21 D N 2.231 122.561 120.400 -0.117 0.000 2.301 21 D HA 0.140 4.790 4.640 0.018 0.000 0.206 21 D C 0.577 176.712 176.300 -0.275 0.000 0.979 21 D CA 0.896 54.797 54.000 -0.164 0.000 0.874 21 D CB 0.851 41.576 40.800 -0.125 0.000 0.968 21 D HN 0.539 nan 8.370 nan 0.000 0.510 22 K N 0.215 120.347 120.400 -0.446 0.000 2.572 22 K HA 0.290 4.620 4.320 0.018 0.000 0.263 22 K C -1.771 174.646 176.600 -0.305 0.000 0.932 22 K CA -0.533 55.506 56.287 -0.412 0.000 0.838 22 K CB 2.035 34.179 32.500 -0.592 0.000 1.366 22 K HN -0.265 nan 8.250 nan 0.000 0.425 23 I N 4.228 124.715 120.570 -0.139 0.000 2.330 23 I HA 0.117 4.297 4.170 0.018 0.000 0.289 23 I C 1.375 177.490 176.117 -0.004 0.000 1.001 23 I CA -0.343 60.928 61.300 -0.049 0.000 1.193 23 I CB 1.302 39.287 38.000 -0.025 0.000 1.345 23 I HN 0.889 nan 8.210 nan 0.000 0.461 24 T N 1.578 116.161 114.554 0.049 0.000 3.044 24 T HA 0.093 4.453 4.350 0.018 0.000 0.255 24 T C 0.548 175.286 174.700 0.064 0.000 1.073 24 T CA 0.343 62.491 62.100 0.080 0.000 1.125 24 T CB 0.385 69.336 68.868 0.139 0.000 0.908 24 T HN 0.469 nan 8.240 nan 0.000 0.480 25 E N -0.027 120.211 120.200 0.064 0.000 2.335 25 E HA 0.573 4.934 4.350 0.018 0.000 0.280 25 E C -2.259 174.380 176.600 0.066 0.000 0.918 25 E CA -0.815 55.622 56.400 0.061 0.000 0.765 25 E CB 1.695 31.433 29.700 0.064 0.000 1.218 25 E HN 0.127 nan 8.360 nan 0.000 0.425 26 L N 3.935 125.196 121.223 0.064 0.000 2.555 26 L HA 0.554 4.905 4.340 0.018 0.000 0.264 26 L C -1.650 175.268 176.870 0.079 0.000 0.972 26 L CA -0.494 54.391 54.840 0.074 0.000 0.876 26 L CB 1.207 43.304 42.059 0.064 0.000 1.216 26 L HN 0.525 nan 8.230 nan 0.000 0.415 27 K N 3.769 124.226 120.400 0.094 0.000 2.281 27 K HA 0.531 4.862 4.320 0.018 0.000 0.272 27 K C -0.230 176.443 176.600 0.122 0.000 1.048 27 K CA -0.445 55.898 56.287 0.094 0.000 0.898 27 K CB 1.532 34.082 32.500 0.084 0.000 1.128 27 K HN 0.454 nan 8.250 nan 0.000 0.460 28 V N 1.577 121.561 119.914 0.117 0.000 2.681 28 V HA -0.046 4.085 4.120 0.018 0.000 0.306 28 V C 0.874 177.074 176.094 0.176 0.000 1.077 28 V CA -0.276 62.114 62.300 0.151 0.000 1.224 28 V CB 0.121 32.019 31.823 0.124 0.000 0.879 28 V HN 0.883 nan 8.190 nan 0.000 0.494 29 K N 0.652 121.221 120.400 0.281 0.000 3.407 29 K HA -0.242 4.088 4.320 0.018 0.000 0.312 29 K C 0.811 177.514 176.600 0.173 0.000 1.302 29 K CA 1.846 58.287 56.287 0.257 0.000 0.931 29 K CB -1.169 31.394 32.500 0.105 0.000 1.257 29 K HN 1.046 nan 8.250 nan 0.000 0.454 30 E N -1.599 118.730 120.200 0.215 0.000 3.844 30 E HA 0.291 4.652 4.350 0.018 0.000 0.201 30 E C -0.975 175.747 176.600 0.204 0.000 1.278 30 E CA 0.344 56.839 56.400 0.157 0.000 1.565 30 E CB 1.146 30.909 29.700 0.105 0.000 1.543 30 E HN 0.019 nan 8.360 nan 0.000 0.584 31 V N 1.114 121.144 119.914 0.194 0.000 3.087 31 V HA 0.642 4.773 4.120 0.018 0.000 0.306 31 V C -1.828 174.365 176.094 0.165 0.000 1.187 31 V CA -0.636 61.778 62.300 0.189 0.000 0.999 31 V CB 2.023 33.929 31.823 0.140 0.000 1.049 31 V HN 0.041 nan 8.190 nan 0.000 0.431 32 V N 6.933 126.938 119.914 0.153 0.000 2.686 32 V HA 0.661 4.792 4.120 0.018 0.000 0.306 32 V C -1.360 174.801 176.094 0.111 0.000 1.065 32 V CA -0.444 61.922 62.300 0.110 0.000 0.894 32 V CB 1.876 33.745 31.823 0.077 0.000 1.004 32 V HN 0.865 nan 8.190 nan 0.000 0.424 33 L N 6.851 128.138 121.223 0.107 0.000 2.322 33 L HA 0.995 5.345 4.340 0.018 0.000 0.281 33 L C 0.480 177.430 176.870 0.134 0.000 1.014 33 L CA -0.093 54.826 54.840 0.133 0.000 0.815 33 L CB 1.759 43.887 42.059 0.116 0.000 1.247 33 L HN 0.836 nan 8.230 nan 0.000 0.421 34 G N 1.483 110.400 108.800 0.195 0.000 2.645 34 G HA2 0.680 4.651 3.960 0.018 0.000 0.292 34 G HA3 0.680 4.651 3.960 0.018 0.000 0.292 34 G C -2.150 172.930 174.900 0.300 0.000 1.415 34 G CA -0.452 44.753 45.100 0.174 0.000 0.785 34 G HN 0.556 nan 8.290 nan 0.000 0.483 35 Y N -1.617 118.767 120.300 0.140 0.000 2.638 35 Y HA 0.840 5.400 4.550 0.017 0.000 0.335 35 Y C -1.006 174.900 175.900 0.010 0.000 1.155 35 Y CA -1.398 56.675 58.100 -0.046 0.000 1.046 35 Y CB 2.040 40.440 38.460 -0.099 0.000 1.303 35 Y HN 0.614 nan 8.280 nan 0.000 0.460 36 K N 2.160 122.634 120.400 0.123 0.000 2.324 36 K HA 0.416 4.747 4.320 0.018 0.000 0.253 36 K C -1.458 175.205 176.600 0.104 0.000 0.932 36 K CA -0.854 55.497 56.287 0.106 0.000 0.799 36 K CB 1.231 33.764 32.500 0.055 0.000 1.154 36 K HN 0.847 nan 8.250 nan 0.000 0.425 37 N N 3.741 122.519 118.700 0.129 0.000 2.497 37 N HA 0.174 4.924 4.740 0.018 0.000 0.271 37 N C -0.513 174.972 175.510 -0.042 0.000 1.142 37 N CA -0.061 53.014 53.050 0.042 0.000 0.965 37 N CB 0.518 39.052 38.487 0.079 0.000 1.077 37 N HN 0.433 nan 8.380 nan 0.000 0.462 38 I N 0.879 121.396 120.570 -0.088 0.000 2.336 38 I HA 0.298 4.479 4.170 0.018 0.000 0.292 38 I C 0.564 176.674 176.117 -0.013 0.000 0.991 38 I CA -0.336 60.909 61.300 -0.091 0.000 1.227 38 I CB 0.731 38.621 38.000 -0.184 0.000 1.366 38 I HN 0.295 nan 8.210 nan 0.000 0.466 39 S N 4.729 120.474 115.700 0.076 0.000 2.569 39 S HA 0.526 5.006 4.470 0.018 0.000 0.280 39 S C 0.674 175.330 174.600 0.093 0.000 1.111 39 S CA -0.632 57.593 58.200 0.042 0.000 0.887 39 S CB 1.381 64.612 63.200 0.053 0.000 1.095 39 S HN 0.384 nan 8.310 nan 0.000 0.476 40 I N 2.770 123.328 120.570 -0.020 0.000 3.241 40 I HA 0.083 4.264 4.170 0.018 0.000 0.280 40 I C 1.968 178.170 176.117 0.142 0.000 1.320 40 I CA 1.005 62.320 61.300 0.025 0.000 1.413 40 I CB -1.103 36.861 38.000 -0.059 0.000 1.060 40 I HN 0.564 nan 8.210 nan 0.000 0.500 41 S N -0.712 115.061 115.700 0.123 0.000 2.607 41 S HA -0.045 4.436 4.470 0.018 0.000 0.224 41 S C 0.872 175.579 174.600 0.178 0.000 0.969 41 S CA -0.175 58.101 58.200 0.126 0.000 0.927 41 S CB -0.708 62.543 63.200 0.084 0.000 0.772 41 S HN 0.508 nan 8.310 nan 0.000 0.533 42 D N 2.393 122.932 120.400 0.233 0.000 2.317 42 D HA 0.014 4.664 4.640 0.018 0.000 0.252 42 D C 1.506 177.853 176.300 0.078 0.000 1.174 42 D CA -0.166 53.932 54.000 0.164 0.000 0.866 42 D CB 0.624 41.534 40.800 0.183 0.000 1.127 42 D HN 0.540 nan 8.370 nan 0.000 0.467 43 H N 2.655 121.790 119.070 0.107 0.000 2.489 43 H HA -0.124 4.441 4.556 0.015 0.000 0.295 43 H C 1.659 176.975 175.328 -0.020 0.000 1.082 43 H CA 1.456 57.542 56.048 0.065 0.000 1.295 43 H CB -0.515 29.281 29.762 0.056 0.000 1.380 43 H HN 0.275 nan 8.280 nan 0.000 0.548 44 V N -1.436 118.069 119.914 -0.682 0.000 2.568 44 V HA -0.068 4.062 4.120 0.018 0.000 0.253 44 V C 1.435 177.299 176.094 -0.384 0.000 1.072 44 V CA 0.734 62.696 62.300 -0.563 0.000 1.084 44 V CB -1.347 29.997 31.823 -0.799 0.000 0.676 44 V HN 0.051 nan 8.190 nan 0.000 0.469 48 H N 0.293 119.187 119.070 -0.293 0.000 2.983 48 H HA 0.426 4.991 4.556 0.015 0.000 0.222 48 H C -0.537 174.518 175.328 -0.454 0.000 1.828 48 H CA 0.065 55.697 56.048 -0.693 0.000 1.309 48 H CB -1.041 28.332 29.762 -0.648 0.000 1.644 48 H HN 0.277 nan 8.280 nan 0.000 0.561 49 F N -1.305 118.663 119.950 0.032 0.000 2.178 49 F HA -0.142 4.394 4.527 0.016 0.000 0.526 49 F C -2.563 173.295 175.800 0.096 0.000 1.293 49 F CA -1.224 56.790 58.000 0.024 0.000 1.685 49 F CB -1.116 37.872 39.000 -0.019 0.000 2.692 49 F HN 0.389 nan 8.300 nan 0.000 0.724 50 P HA 0.087 nan 4.420 nan 0.000 0.257 50 P C 0.954 178.353 177.300 0.164 0.000 1.162 50 P CA 2.350 65.551 63.100 0.168 0.000 0.762 50 P CB 0.490 32.268 31.700 0.130 0.000 0.753 51 G N 2.306 111.185 108.800 0.132 0.000 2.168 51 G HA2 -0.286 3.684 3.960 0.018 0.000 0.263 51 G HA3 -0.286 3.684 3.960 0.018 0.000 0.263 51 G C 0.212 175.215 174.900 0.172 0.000 0.977 51 G CA 0.510 45.678 45.100 0.113 0.000 0.659 51 G HN 0.788 nan 8.290 nan 0.000 0.533 52 H N -0.236 118.889 119.070 0.092 0.000 2.733 52 H HA 0.414 4.979 4.556 0.016 0.000 0.230 52 H C -2.713 172.724 175.328 0.183 0.000 1.402 52 H CA -0.708 55.396 56.048 0.093 0.000 1.464 52 H CB 1.564 31.352 29.762 0.043 0.000 1.877 52 H HN 0.170 nan 8.280 nan 0.000 0.593 53 P HA 0.133 nan 4.420 nan 0.000 0.270 53 P C -0.600 176.789 177.300 0.150 0.000 1.242 53 P CA -0.033 63.113 63.100 0.077 0.000 0.768 53 P CB 1.145 32.586 31.700 -0.433 0.000 0.820 54 I N 4.400 125.302 120.570 0.553 0.000 2.499 54 I HA 0.247 4.428 4.170 0.018 0.000 0.288 54 I C -0.352 176.207 176.117 0.736 0.000 1.048 54 I CA -1.145 60.484 61.300 0.547 0.000 1.062 54 I CB 1.677 39.960 38.000 0.471 0.000 1.238 54 I HN 0.254 nan 8.210 nan 0.000 0.426 55 Y N 8.072 128.651 120.300 0.464 0.000 2.569 55 Y HA 0.256 4.816 4.550 0.017 0.000 0.332 55 Y C -1.867 174.008 175.900 -0.043 0.000 1.120 55 Y CA -1.435 56.740 58.100 0.125 0.000 1.416 55 Y CB 0.700 39.238 38.460 0.129 0.000 1.210 55 Y HN 0.406 nan 8.280 nan 0.000 0.528 56 P HA 0.010 nan 4.420 nan 0.000 0.267 56 P C 0.634 177.629 177.300 -0.508 0.000 1.209 56 P CA 0.528 63.189 63.100 -0.732 0.000 0.763 56 P CB 1.046 32.127 31.700 -1.032 0.000 0.816 57 G N 3.281 111.786 108.800 -0.492 0.000 2.556 57 G HA2 -0.319 3.651 3.960 0.018 0.000 0.220 57 G HA3 -0.319 3.651 3.960 0.018 0.000 0.220 57 G C 1.433 176.171 174.900 -0.269 0.000 1.156 57 G CA 1.346 46.022 45.100 -0.706 0.000 0.766 57 G HN 0.496 nan 8.290 nan 0.000 0.583 58 V N -0.474 119.279 119.914 -0.267 0.000 2.469 58 V HA -0.095 4.035 4.120 0.018 0.000 0.251 58 V C 2.656 178.702 176.094 -0.079 0.000 1.064 58 V CA 1.953 64.216 62.300 -0.062 0.000 1.066 58 V CB -0.474 31.295 31.823 -0.089 0.000 0.667 58 V HN 0.372 nan 8.190 nan 0.000 0.461 59 L N -0.458 120.626 121.223 -0.232 0.000 2.156 59 L HA -0.013 4.337 4.340 0.018 0.000 0.208 59 L C 2.640 179.507 176.870 -0.004 0.000 1.095 59 L CA 1.661 56.352 54.840 -0.247 0.000 0.770 59 L CB -0.539 41.158 42.059 -0.603 0.000 0.914 59 L HN 0.279 nan 8.230 nan 0.000 0.439 60 I N 0.031 120.680 120.570 0.131 0.000 2.151 60 I HA -0.351 3.829 4.170 0.018 0.000 0.243 60 I C 2.486 178.708 176.117 0.174 0.000 1.080 60 I CA 1.500 62.971 61.300 0.286 0.000 1.339 60 I CB -0.502 37.695 38.000 0.330 0.000 1.039 60 I HN 0.192 nan 8.210 nan 0.000 0.409 61 L N 0.341 121.642 121.223 0.130 0.000 2.013 61 L HA -0.265 4.086 4.340 0.018 0.000 0.212 61 L C 2.699 179.497 176.870 -0.119 0.000 1.073 61 L CA 1.817 56.669 54.840 0.020 0.000 0.753 61 L CB -0.808 41.285 42.059 0.057 0.000 0.890 61 L HN 0.303 nan 8.230 nan 0.000 0.432 62 E N 0.682 120.813 120.200 -0.115 0.000 2.110 62 E HA -0.071 4.290 4.350 0.018 0.000 0.193 62 E C 1.268 177.671 176.600 -0.328 0.000 0.988 62 E CA 0.835 57.118 56.400 -0.195 0.000 0.804 62 E CB -0.342 29.290 29.700 -0.113 0.000 0.745 62 E HN 0.356 nan 8.360 nan 0.000 0.458 66 Q N 0.373 119.819 119.800 -0.590 0.000 2.083 66 Q HA -0.066 4.284 4.340 0.018 0.000 0.198 66 Q C 1.858 177.652 176.000 -0.343 0.000 0.969 66 Q CA 1.913 57.431 55.803 -0.474 0.000 0.838 66 Q CB -0.239 28.166 28.738 -0.555 0.000 0.900 66 Q HN 0.702 nan 8.270 nan 0.000 0.436 67 T N 0.434 114.743 114.554 -0.408 0.000 2.684 67 T HA -0.170 4.191 4.350 0.018 0.000 0.267 67 T C 1.866 176.420 174.700 -0.243 0.000 1.036 67 T CA 1.393 63.321 62.100 -0.287 0.000 1.148 67 T CB -0.695 67.984 68.868 -0.315 0.000 0.863 67 T HN 0.541 nan 8.240 nan 0.000 0.436 68 G N 0.905 109.484 108.800 -0.369 0.000 2.432 68 G HA2 -0.003 3.967 3.960 0.018 0.000 0.219 68 G HA3 -0.003 3.967 3.960 0.018 0.000 0.219 68 G C 1.702 176.455 174.900 -0.246 0.000 1.135 68 G CA 0.872 45.642 45.100 -0.550 0.000 0.767 68 G HN 0.582 nan 8.290 nan 0.000 0.550 69 G N 0.596 109.365 108.800 -0.052 0.000 2.446 69 G HA2 -0.185 3.786 3.960 0.018 0.000 0.217 69 G HA3 -0.185 3.786 3.960 0.018 0.000 0.217 69 G C 1.774 176.746 174.900 0.120 0.000 1.168 69 G CA 1.243 46.403 45.100 0.099 0.000 0.771 69 G HN 0.311 nan 8.290 nan 0.000 0.551 70 V N 0.843 120.798 119.914 0.068 0.000 2.295 70 V HA -0.143 3.988 4.120 0.018 0.000 0.246 70 V C 2.685 178.818 176.094 0.065 0.000 1.049 70 V CA 1.666 64.022 62.300 0.094 0.000 1.024 70 V CB -0.521 31.309 31.823 0.013 0.000 0.648 70 V HN 0.371 nan 8.190 nan 0.000 0.447 71 L N 1.140 122.361 121.223 -0.003 0.000 2.012 71 L HA -0.136 4.215 4.340 0.018 0.000 0.210 71 L C 2.451 179.259 176.870 -0.102 0.000 1.073 71 L CA 2.508 57.358 54.840 0.015 0.000 0.748 71 L CB -1.270 40.841 42.059 0.087 0.000 0.891 71 L HN 0.226 nan 8.230 nan 0.000 0.431 72 A N -0.763 121.858 122.820 -0.331 0.000 1.851 72 A HA -0.263 4.068 4.320 0.018 0.000 0.216 72 A C 2.275 179.649 177.584 -0.351 0.000 1.195 72 A CA 2.213 53.796 52.037 -0.757 0.000 0.622 72 A CB -1.368 17.099 19.000 -0.887 0.000 0.831 72 A HN 0.501 nan 8.150 nan 0.000 0.444 73 F N -0.019 119.830 119.950 -0.169 0.000 2.126 73 F HA -0.126 4.411 4.527 0.017 0.000 0.299 73 F C 1.968 177.752 175.800 -0.027 0.000 1.096 73 F CA 1.349 59.307 58.000 -0.070 0.000 1.255 73 F CB 0.115 39.092 39.000 -0.038 0.000 0.997 73 F HN 0.174 nan 8.300 nan 0.000 0.479 74 E N 0.544 120.848 120.200 0.174 0.000 2.296 74 E HA 0.137 4.498 4.350 0.018 0.000 0.196 74 E C -0.270 176.401 176.600 0.118 0.000 1.143 74 E CA 0.110 56.585 56.400 0.126 0.000 1.145 74 E CB 0.112 29.869 29.700 0.095 0.000 1.215 74 E HN 0.183 nan 8.360 nan 0.000 0.447 84 S N 1.363 117.124 115.700 0.102 0.000 2.567 84 S HA 0.337 4.817 4.470 0.018 0.000 0.262 84 S C -0.933 173.744 174.600 0.127 0.000 1.237 84 S CA -0.654 57.615 58.200 0.115 0.000 1.093 84 S CB -0.093 63.142 63.200 0.058 0.000 1.095 84 S HN 0.275 nan 8.310 nan 0.000 0.489 85 K N 0.966 121.488 120.400 0.204 0.000 2.279 85 K HA 0.664 4.994 4.320 0.018 0.000 0.238 85 K C -0.434 176.286 176.600 0.199 0.000 1.084 85 K CA -0.817 55.547 56.287 0.129 0.000 0.885 85 K CB 0.817 33.348 32.500 0.053 0.000 1.319 85 K HN 0.309 nan 8.250 nan 0.000 0.494 86 V N -1.201 118.761 119.914 0.081 0.000 2.914 86 V HA 0.576 4.707 4.120 0.018 0.000 0.314 86 V C -1.366 174.696 176.094 -0.054 0.000 1.084 86 V CA -0.738 61.632 62.300 0.116 0.000 0.963 86 V CB 2.199 34.084 31.823 0.102 0.000 1.025 86 V HN 0.339 nan 8.190 nan 0.000 0.432 87 V N 6.154 126.041 119.914 -0.045 0.000 2.313 87 V HA 0.381 4.511 4.120 0.018 0.000 0.278 87 V C -0.777 175.416 176.094 0.166 0.000 1.017 87 V CA -0.354 61.880 62.300 -0.110 0.000 0.823 87 V CB 0.878 32.522 31.823 -0.299 0.000 1.010 87 V HN 0.881 nan 8.190 nan 0.000 0.443 88 Y N 4.932 125.208 120.300 -0.040 0.000 2.335 88 Y HA 0.529 5.089 4.550 0.017 0.000 0.339 88 Y C -0.393 175.512 175.900 0.007 0.000 0.987 88 Y CA -0.872 57.262 58.100 0.056 0.000 1.140 88 Y CB 1.018 39.489 38.460 0.018 0.000 1.173 88 Y HN 0.551 nan 8.280 nan 0.000 0.486 89 F N 4.525 124.388 119.950 -0.145 0.000 2.390 89 F HA 0.109 4.647 4.527 0.019 0.000 0.361 89 F C 1.397 176.994 175.800 -0.338 0.000 1.124 89 F CA -0.031 57.876 58.000 -0.156 0.000 1.149 89 F CB 1.525 40.482 39.000 -0.071 0.000 1.160 89 F HN 0.557 nan 8.300 nan 0.000 0.501 90 T N 1.267 115.714 114.554 -0.178 0.000 3.060 90 T HA 0.380 4.740 4.350 0.018 0.000 0.249 90 T C 0.474 175.134 174.700 -0.067 0.000 1.079 90 T CA 0.377 62.346 62.100 -0.218 0.000 1.013 90 T CB -0.249 68.527 68.868 -0.153 0.000 0.975 90 T HN 0.683 nan 8.240 nan 0.000 0.518 91 G N 0.544 109.353 108.800 0.015 0.000 2.742 91 G HA2 0.627 4.598 3.960 0.018 0.000 0.296 91 G HA3 0.627 4.598 3.960 0.018 0.000 0.296 91 G C -1.781 173.173 174.900 0.090 0.000 1.436 91 G CA -0.746 44.378 45.100 0.041 0.000 0.928 91 G HN 0.377 nan 8.290 nan 0.000 0.520 92 I N 0.697 121.305 120.570 0.064 0.000 2.582 92 I HA 0.469 4.650 4.170 0.018 0.000 0.292 92 I C -1.301 174.838 176.117 0.037 0.000 1.066 92 I CA -0.682 60.656 61.300 0.064 0.000 1.053 92 I CB 2.869 40.899 38.000 0.049 0.000 1.241 92 I HN 0.363 nan 8.210 nan 0.000 0.421 93 D N 2.324 122.742 120.400 0.031 0.000 2.645 93 D HA 0.520 5.170 4.640 0.018 0.000 0.228 93 D C 0.209 176.506 176.300 -0.006 0.000 1.148 93 D CA 0.044 54.053 54.000 0.014 0.000 0.860 93 D CB 2.159 42.971 40.800 0.020 0.000 1.548 93 D HN 0.823 nan 8.370 nan 0.000 0.460 94 G N 0.920 109.711 108.800 -0.016 0.000 2.390 94 G HA2 -0.057 3.914 3.960 0.018 0.000 0.299 94 G HA3 -0.057 3.914 3.960 0.018 0.000 0.299 94 G C 0.276 175.130 174.900 -0.076 0.000 1.002 94 G CA 0.404 45.484 45.100 -0.034 0.000 0.979 94 G HN 0.635 nan 8.290 nan 0.000 0.513 95 A N 0.150 122.906 122.820 -0.106 0.000 2.409 95 A HA 0.652 4.982 4.320 0.018 0.000 0.267 95 A C 0.528 177.910 177.584 -0.336 0.000 1.127 95 A CA 0.068 51.967 52.037 -0.231 0.000 0.795 95 A CB 0.589 19.457 19.000 -0.220 0.000 1.061 95 A HN 0.334 nan 8.150 nan 0.000 0.502 96 K N 2.442 122.563 120.400 -0.465 0.000 2.482 96 K HA 0.438 4.768 4.320 0.018 0.000 0.251 96 K C -1.696 174.572 176.600 -0.553 0.000 0.936 96 K CA -0.072 55.989 56.287 -0.376 0.000 0.791 96 K CB 1.861 34.256 32.500 -0.176 0.000 1.213 96 K HN 0.568 nan 8.250 nan 0.000 0.428 97 F N 1.771 121.727 119.950 0.011 0.000 2.427 97 F HA 0.434 4.973 4.527 0.020 0.000 0.346 97 F C 1.714 177.524 175.800 0.017 0.000 1.120 97 F CA -0.616 57.393 58.000 0.015 0.000 1.033 97 F CB 1.935 40.955 39.000 0.034 0.000 1.126 97 F HN 0.480 nan 8.300 nan 0.000 0.462 98 R N 1.064 121.665 120.500 0.167 0.000 2.040 98 R HA 0.252 4.603 4.340 0.018 0.000 0.209 98 R C -0.109 176.256 176.300 0.109 0.000 1.281 98 R CA 0.344 56.502 56.100 0.096 0.000 1.064 98 R CB 0.283 30.607 30.300 0.039 0.000 0.950 98 R HN 0.521 nan 8.270 nan 0.000 0.462 99 N N 0.395 119.159 118.700 0.106 0.000 2.265 99 N HA 0.374 5.125 4.740 0.018 0.000 0.300 99 N C -2.732 172.845 175.510 0.111 0.000 1.148 99 N CA -1.708 51.399 53.050 0.095 0.000 0.772 99 N CB 1.679 40.208 38.487 0.069 0.000 1.434 99 N HN -0.015 nan 8.380 nan 0.000 0.481 100 P HA 0.054 nan 4.420 nan 0.000 0.266 100 P C -0.628 176.738 177.300 0.110 0.000 1.195 100 P CA -0.011 63.163 63.100 0.122 0.000 0.768 100 P CB 0.601 32.369 31.700 0.113 0.000 0.838 101 V N 4.876 124.879 119.914 0.148 0.000 2.435 101 V HA 0.456 4.586 4.120 0.018 0.000 0.290 101 V C 0.522 176.707 176.094 0.151 0.000 1.030 101 V CA -0.344 62.034 62.300 0.129 0.000 0.881 101 V CB 1.362 33.282 31.823 0.161 0.000 0.983 101 V HN 0.495 nan 8.190 nan 0.000 0.445 102 R N 3.872 124.399 120.500 0.045 0.000 2.837 102 R HA 0.519 4.869 4.340 0.018 0.000 0.271 102 R C -2.811 173.409 176.300 -0.133 0.000 0.993 102 R CA -2.175 53.897 56.100 -0.046 0.000 0.931 102 R CB 2.575 32.823 30.300 -0.088 0.000 1.206 102 R HN 0.391 nan 8.270 nan 0.000 0.474 103 P HA 0.003 nan 4.420 nan 0.000 0.264 103 P C 0.302 177.503 177.300 -0.165 0.000 1.183 103 P CA 1.075 63.996 63.100 -0.298 0.000 0.763 103 P CB 0.589 32.023 31.700 -0.443 0.000 0.807 104 G N 1.694 110.425 108.800 -0.114 0.000 2.232 104 G HA2 -0.166 3.804 3.960 0.018 0.000 0.226 104 G HA3 -0.166 3.804 3.960 0.018 0.000 0.226 104 G C -0.159 174.691 174.900 -0.084 0.000 0.996 104 G CA -0.368 44.678 45.100 -0.089 0.000 0.626 104 G HN 0.507 nan 8.290 nan 0.000 0.509 105 D N 0.592 120.939 120.400 -0.089 0.000 2.302 105 D HA 0.430 5.080 4.640 0.018 0.000 0.248 105 D C 0.602 176.836 176.300 -0.110 0.000 1.094 105 D CA -0.190 53.757 54.000 -0.089 0.000 0.897 105 D CB 1.019 41.774 40.800 -0.075 0.000 1.200 105 D HN 0.352 nan 8.370 nan 0.000 0.429 106 R N 2.285 122.710 120.500 -0.125 0.000 2.221 106 R HA 0.243 4.593 4.340 0.018 0.000 0.327 106 R C -0.838 175.367 176.300 -0.158 0.000 1.033 106 R CA -0.760 55.241 56.100 -0.165 0.000 0.887 106 R CB 0.381 30.519 30.300 -0.269 0.000 1.057 106 R HN 0.220 nan 8.270 nan 0.000 0.455 107 L N 5.575 126.692 121.223 -0.177 0.000 2.282 107 L HA 0.258 4.609 4.340 0.018 0.000 0.287 107 L C -1.088 175.565 176.870 -0.361 0.000 1.075 107 L CA -0.064 54.624 54.840 -0.252 0.000 0.839 107 L CB 0.912 42.772 42.059 -0.333 0.000 1.219 107 L HN 0.533 nan 8.230 nan 0.000 0.434 108 D N 4.841 125.117 120.400 -0.206 0.000 2.295 108 D HA 0.180 4.831 4.640 0.018 0.000 0.248 108 D C -0.753 175.486 176.300 -0.101 0.000 1.154 108 D CA 0.383 54.322 54.000 -0.101 0.000 0.857 108 D CB 0.530 41.365 40.800 0.058 0.000 1.117 108 D HN 0.355 nan 8.370 nan 0.000 0.468 109 Y N 0.858 121.255 120.300 0.160 0.000 2.334 109 Y HA 0.361 4.921 4.550 0.017 0.000 0.328 109 Y C 1.256 177.246 175.900 0.150 0.000 1.130 109 Y CA -0.485 57.686 58.100 0.118 0.000 1.163 109 Y CB 1.586 40.069 38.460 0.038 0.000 1.207 109 Y HN 0.159 nan 8.280 nan 0.000 0.471 113 V N 2.916 122.983 119.914 0.255 0.000 2.455 113 V HA 0.234 4.365 4.120 0.018 0.000 0.273 113 V C 1.457 177.530 176.094 -0.034 0.000 1.045 113 V CA 0.072 62.388 62.300 0.026 0.000 0.976 113 V CB 0.764 32.570 31.823 -0.028 0.000 0.993 113 V HN 0.999 nan 8.190 nan 0.000 0.475 114 V N 1.962 121.829 119.914 -0.079 0.000 2.949 114 V HA 0.347 4.478 4.120 0.018 0.000 0.245 114 V C 0.673 176.692 176.094 -0.124 0.000 1.086 114 V CA 0.605 62.867 62.300 -0.064 0.000 1.097 114 V CB -0.270 31.541 31.823 -0.018 0.000 0.762 114 V HN 0.697 nan 8.190 nan 0.000 0.470 115 K N 0.573 120.853 120.400 -0.200 0.000 2.502 115 K HA 0.573 4.903 4.320 0.018 0.000 0.257 115 K C -1.570 174.789 176.600 -0.403 0.000 0.938 115 K CA -0.552 55.591 56.287 -0.240 0.000 0.819 115 K CB 2.282 34.679 32.500 -0.171 0.000 1.333 115 K HN 0.347 nan 8.250 nan 0.000 0.434 116 N N 1.659 120.094 118.700 -0.442 0.000 2.500 116 N HA 0.376 5.126 4.740 0.018 0.000 0.291 116 N C -1.953 173.300 175.510 -0.428 0.000 1.092 116 N CA -0.589 52.062 53.050 -0.665 0.000 0.890 116 N CB 1.212 39.125 38.487 -0.956 0.000 1.466 116 N HN 0.412 nan 8.380 nan 0.000 0.507 117 R N 2.850 123.139 120.500 -0.352 0.000 2.502 117 R HA 0.484 4.835 4.340 0.018 0.000 0.298 117 R C 0.718 176.928 176.300 -0.151 0.000 1.018 117 R CA -0.004 55.970 56.100 -0.210 0.000 0.899 117 R CB 1.372 31.584 30.300 -0.145 0.000 1.181 117 R HN 0.826 nan 8.270 nan 0.000 0.444 118 G N 3.543 112.272 108.800 -0.118 0.000 2.692 118 G HA2 -0.455 3.516 3.960 0.018 0.000 0.339 118 G HA3 -0.455 3.516 3.960 0.018 0.000 0.339 118 G C 0.013 174.901 174.900 -0.019 0.000 1.226 118 G CA 0.826 45.893 45.100 -0.056 0.000 0.979 118 G HN 0.707 nan 8.290 nan 0.000 0.549 122 I N 3.530 123.917 120.570 -0.305 0.000 2.436 122 I HA 0.491 4.672 4.170 0.018 0.000 0.289 122 I C -0.907 175.042 176.117 -0.281 0.000 1.010 122 I CA -0.917 60.270 61.300 -0.190 0.000 1.098 122 I CB 1.111 39.053 38.000 -0.095 0.000 1.266 122 I HN 0.143 nan 8.210 nan 0.000 0.434 123 F N 4.176 124.210 119.950 0.139 0.000 2.480 123 F HA 0.422 4.960 4.527 0.018 0.000 0.329 123 F C 0.226 176.090 175.800 0.107 0.000 1.091 123 F CA -0.909 57.181 58.000 0.150 0.000 0.972 123 F CB 1.813 40.931 39.000 0.198 0.000 1.150 123 F HN 0.325 nan 8.300 nan 0.000 0.467 124 K N 1.958 122.530 120.400 0.287 0.000 2.248 124 K HA 0.675 5.005 4.320 0.018 0.000 0.281 124 K C -0.458 176.265 176.600 0.205 0.000 1.054 124 K CA -0.197 56.205 56.287 0.192 0.000 0.903 124 K CB 1.074 33.657 32.500 0.137 0.000 1.077 124 K HN 0.733 nan 8.250 nan 0.000 0.474 125 G N 3.484 112.371 108.800 0.145 0.000 2.495 125 G HA2 0.511 4.481 3.960 0.018 0.000 0.318 125 G HA3 0.511 4.481 3.960 0.018 0.000 0.318 125 G C -1.419 173.513 174.900 0.053 0.000 1.257 125 G CA -0.651 44.513 45.100 0.108 0.000 0.962 125 G HN 0.644 nan 8.290 nan 0.000 0.483 126 Q N -0.502 119.334 119.800 0.060 0.000 2.379 126 Q HA 0.661 5.012 4.340 0.018 0.000 0.278 126 Q C -1.042 174.879 176.000 -0.131 0.000 1.068 126 Q CA -1.018 54.725 55.803 -0.100 0.000 0.816 126 Q CB 2.857 31.536 28.738 -0.097 0.000 1.387 126 Q HN 0.785 nan 8.270 nan 0.000 0.413 127 A N 1.790 124.383 122.820 -0.378 0.000 2.355 127 A HA 0.893 5.224 4.320 0.018 0.000 0.317 127 A C -1.502 175.746 177.584 -0.560 0.000 1.094 127 A CA -0.377 51.510 52.037 -0.250 0.000 0.764 127 A CB 0.714 19.676 19.000 -0.064 0.000 1.230 127 A HN 0.548 nan 8.150 nan 0.000 0.448 128 F N 0.591 120.522 119.950 -0.031 0.000 2.588 128 F HA 0.653 5.190 4.527 0.018 0.000 0.314 128 F C -0.222 175.539 175.800 -0.064 0.000 1.069 128 F CA -0.837 57.145 58.000 -0.030 0.000 0.931 128 F CB 2.635 41.621 39.000 -0.023 0.000 1.260 128 F HN 0.288 nan 8.300 nan 0.000 0.465 129 V N 1.006 121.012 119.914 0.154 0.000 2.482 129 V HA 0.274 4.404 4.120 0.018 0.000 0.295 129 V C -0.934 175.192 176.094 0.055 0.000 1.026 129 V CA -1.169 61.162 62.300 0.052 0.000 0.856 129 V CB 1.290 33.120 31.823 0.011 0.000 1.001 129 V HN 0.853 nan 8.190 nan 0.000 0.424 130 D N 4.125 124.532 120.400 0.010 0.000 2.751 130 D HA -0.160 4.491 4.640 0.018 0.000 0.233 130 D C 1.272 177.578 176.300 0.010 0.000 1.149 130 D CA 2.021 56.016 54.000 -0.008 0.000 0.682 130 D CB -0.862 39.931 40.800 -0.011 0.000 1.068 130 D HN 1.470 nan 8.370 nan 0.000 0.429 131 G N -0.609 108.206 108.800 0.024 0.000 2.143 131 G HA2 -0.376 3.595 3.960 0.018 0.000 0.249 131 G HA3 -0.376 3.595 3.960 0.018 0.000 0.249 131 G C 0.071 175.062 174.900 0.153 0.000 0.981 131 G CA 0.119 45.209 45.100 -0.017 0.000 0.665 131 G HN 0.567 nan 8.290 nan 0.000 0.528 132 N N 0.144 118.986 118.700 0.236 0.000 2.424 132 N HA 0.526 5.277 4.740 0.018 0.000 0.271 132 N C 0.442 176.120 175.510 0.281 0.000 0.985 132 N CA -0.706 52.478 53.050 0.224 0.000 0.921 132 N CB 0.713 39.266 38.487 0.111 0.000 1.149 132 N HN 0.229 nan 8.380 nan 0.000 0.492 133 L N 4.308 125.668 121.223 0.228 0.000 2.559 133 L HA 0.002 4.352 4.340 0.018 0.000 0.274 133 L C 1.012 177.814 176.870 -0.113 0.000 1.205 133 L CA 0.170 54.916 54.840 -0.156 0.000 0.907 133 L CB 0.521 42.528 42.059 -0.086 0.000 1.153 133 L HN 0.642 nan 8.230 nan 0.000 0.490 134 V N 1.320 121.122 119.914 -0.186 0.000 3.484 134 V HA 0.562 4.693 4.120 0.018 0.000 0.252 134 V C 0.415 176.511 176.094 0.003 0.000 1.282 134 V CA 0.532 62.812 62.300 -0.033 0.000 1.104 134 V CB 0.408 32.241 31.823 0.016 0.000 0.868 134 V HN 0.738 nan 8.190 nan 0.000 0.457 135 A N 0.894 123.649 122.820 -0.109 0.000 2.594 135 A HA 0.858 5.188 4.320 0.018 0.000 0.295 135 A C -1.034 176.428 177.584 -0.205 0.000 1.071 135 A CA -0.146 51.822 52.037 -0.116 0.000 0.685 135 A CB 1.678 20.701 19.000 0.038 0.000 1.285 135 A HN 0.707 nan 8.150 nan 0.000 0.405 136 E N -0.105 119.958 120.200 -0.229 0.000 2.407 136 E HA 0.802 5.162 4.350 0.018 0.000 0.279 136 E C -0.788 175.718 176.600 -0.157 0.000 1.012 136 E CA -0.728 55.575 56.400 -0.161 0.000 0.800 136 E CB 1.946 31.571 29.700 -0.126 0.000 1.276 136 E HN 2.051 nan 8.360 nan 0.000 0.452 137 A N 1.212 123.988 122.820 -0.074 0.000 2.583 137 A HA 0.457 4.788 4.320 0.018 0.000 0.292 137 A C -1.748 175.853 177.584 0.028 0.000 1.045 137 A CA -0.732 51.277 52.037 -0.047 0.000 0.672 137 A CB 1.378 20.338 19.000 -0.067 0.000 1.283 137 A HN 0.779 nan 8.150 nan 0.000 0.419 138 E N 1.811 122.039 120.200 0.047 0.000 2.175 138 E HA 0.683 5.043 4.350 0.018 0.000 0.278 138 E C -1.239 175.446 176.600 0.142 0.000 0.969 138 E CA -0.710 55.752 56.400 0.103 0.000 0.796 138 E CB 1.308 31.057 29.700 0.082 0.000 1.104 138 E HN 0.479 nan 8.360 nan 0.000 0.395 139 L N 3.042 124.415 121.223 0.249 0.000 2.322 139 L HA 0.456 4.807 4.340 0.018 0.000 0.281 139 L C -0.008 177.067 176.870 0.342 0.000 1.014 139 L CA -0.913 54.133 54.840 0.343 0.000 0.815 139 L CB 1.610 43.968 42.059 0.500 0.000 1.247 139 L HN 0.676 nan 8.230 nan 0.000 0.421 140 K N 2.330 122.864 120.400 0.224 0.000 2.206 140 K HA 0.764 5.095 4.320 0.018 0.000 0.264 140 K C -0.936 175.623 176.600 -0.069 0.000 0.967 140 K CA -0.192 56.144 56.287 0.082 0.000 0.844 140 K CB 2.093 34.616 32.500 0.039 0.000 1.099 140 K HN 0.817 nan 8.250 nan 0.000 0.441 144 V N 0.000 119.901 119.914 -0.021 0.000 2.409 144 V HA 0.000 4.131 4.120 0.018 0.000 0.244 144 V CA 0.000 62.291 62.300 -0.016 0.000 1.235 144 V CB 0.000 31.805 31.823 -0.029 0.000 1.184 144 V HN 0.000 nan 8.190 nan 0.000 0.556