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 1g7i_1_B DATA FIRST_RESID 1 DATA SEQUENCE QVQLQESGPG LVAPSQSLSI TcTVSGFSLT GYGVNWVRQP PGKGLEWLGM DATA SEQUENCE IWGDGNTDYN SALKSRLSIS KDNSKSQVFL KMNSLHTDDT ARYYcARERD DATA SEQUENCE YRLDYWGQGT TLTVSS 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 1 Q HA 0.000 nan 4.340 nan 0.000 0.214 1 Q C 0.000 175.916 176.000 -0.141 0.000 1.003 1 Q CA 0.000 55.754 55.803 -0.081 0.000 1.022 1 Q CB 0.000 28.713 28.738 -0.042 0.000 1.108 2 V N 2.875 122.595 119.914 -0.323 0.000 2.485 2 V HA 0.163 4.286 4.120 0.005 0.000 0.287 2 V C 0.121 176.033 176.094 -0.303 0.000 1.022 2 V CA 0.581 62.609 62.300 -0.453 0.000 1.067 2 V CB 0.470 31.517 31.823 -1.294 0.000 0.967 2 V HN 0.703 nan 8.190 nan 0.000 0.479 3 Q N 4.222 123.981 119.800 -0.068 0.000 2.389 3 Q HA 0.783 5.126 4.340 0.005 0.000 0.277 3 Q C -1.760 174.273 176.000 0.053 0.000 1.082 3 Q CA -0.806 54.995 55.803 -0.004 0.000 0.810 3 Q CB 2.803 31.536 28.738 -0.008 0.000 1.374 3 Q HN 0.570 nan 8.270 nan 0.000 0.422 4 L N 1.454 122.709 121.223 0.053 0.000 2.455 4 L HA 0.486 4.829 4.340 0.005 0.000 0.264 4 L C -1.201 175.693 176.870 0.040 0.000 0.968 4 L CA -0.359 54.501 54.840 0.033 0.000 0.827 4 L CB 2.357 44.427 42.059 0.019 0.000 1.317 4 L HN 0.521 nan 8.230 nan 0.000 0.407 5 Q N 1.621 121.433 119.800 0.021 0.000 2.289 5 Q HA 0.567 4.910 4.340 0.005 0.000 0.270 5 Q C -1.376 174.658 176.000 0.056 0.000 1.038 5 Q CA -0.914 54.918 55.803 0.049 0.000 0.812 5 Q CB 3.018 31.781 28.738 0.041 0.000 1.300 5 Q HN 0.437 nan 8.270 nan 0.000 0.427 6 E N 0.734 120.992 120.200 0.097 0.000 2.277 6 E HA 0.575 4.929 4.350 0.005 0.000 0.274 6 E C -0.940 175.733 176.600 0.121 0.000 1.022 6 E CA -0.303 56.187 56.400 0.150 0.000 0.853 6 E CB 1.580 31.410 29.700 0.216 0.000 1.086 6 E HN 0.297 nan 8.360 nan 0.000 0.397 7 S N 0.381 116.159 115.700 0.130 0.000 2.547 7 S HA 0.860 5.333 4.470 0.005 0.000 0.281 7 S C -0.536 174.107 174.600 0.072 0.000 1.118 7 S CA -0.677 57.575 58.200 0.087 0.000 0.947 7 S CB 1.836 65.084 63.200 0.080 0.000 1.053 7 S HN 0.622 nan 8.310 nan 0.000 0.482 8 G N 1.561 110.380 108.800 0.032 0.000 2.687 8 G HA2 0.602 4.565 3.960 0.005 0.000 0.291 8 G HA3 0.602 4.565 3.960 0.005 0.000 0.291 8 G C -2.471 172.414 174.900 -0.025 0.000 1.420 8 G CA -0.970 44.122 45.100 -0.013 0.000 0.796 8 G HN 0.495 nan 8.290 nan 0.000 0.485 9 P HA 0.122 nan 4.420 nan 0.000 0.217 9 P C 1.559 178.838 177.300 -0.034 0.000 1.150 9 P CA 2.173 65.245 63.100 -0.047 0.000 0.832 9 P CB 0.162 31.819 31.700 -0.072 0.000 0.787 10 G N -0.890 107.888 108.800 -0.037 0.000 5.005 10 G HA2 -0.235 3.728 3.960 0.005 0.000 0.251 10 G HA3 -0.235 3.728 3.960 0.005 0.000 0.251 10 G C -0.458 174.430 174.900 -0.020 0.000 1.536 10 G CA 0.006 45.095 45.100 -0.018 0.000 1.060 10 G HN 0.491 nan 8.290 nan 0.000 0.683 11 L N 1.662 122.873 121.223 -0.020 0.000 2.333 11 L HA 0.786 5.129 4.340 0.005 0.000 0.280 11 L C 0.151 177.003 176.870 -0.029 0.000 1.004 11 L CA -0.721 54.109 54.840 -0.018 0.000 0.820 11 L CB 2.045 44.099 42.059 -0.008 0.000 1.247 11 L HN 1.160 nan 8.230 nan 0.000 0.416 12 V N 2.107 122.001 119.914 -0.033 0.000 2.914 12 V HA 0.947 5.070 4.120 0.005 0.000 0.314 12 V C 0.148 176.226 176.094 -0.028 0.000 1.084 12 V CA -0.699 61.576 62.300 -0.041 0.000 0.963 12 V CB 1.289 33.072 31.823 -0.067 0.000 1.025 12 V HN 0.990 nan 8.190 nan 0.000 0.432 13 A N 3.239 126.044 122.820 -0.026 0.000 2.366 13 A HA 0.668 4.991 4.320 0.005 0.000 0.272 13 A C -1.514 176.062 177.584 -0.014 0.000 1.135 13 A CA -1.434 50.593 52.037 -0.016 0.000 0.804 13 A CB 0.416 19.407 19.000 -0.015 0.000 1.064 13 A HN 0.786 nan 8.150 nan 0.000 0.499 14 P HA -0.082 nan 4.420 nan 0.000 0.221 14 P C 0.596 177.903 177.300 0.011 0.000 1.145 14 P CA 1.301 64.411 63.100 0.016 0.000 0.795 14 P CB 0.266 31.987 31.700 0.035 0.000 0.775 15 S N -0.652 115.049 115.700 0.001 0.000 2.849 15 S HA 0.270 4.743 4.470 0.005 0.000 0.244 15 S C 0.235 174.826 174.600 -0.015 0.000 1.297 15 S CA -0.049 58.149 58.200 -0.003 0.000 1.241 15 S CB -0.494 62.704 63.200 -0.003 0.000 0.958 15 S HN 0.071 nan 8.310 nan 0.000 0.489 16 Q N -0.182 119.604 119.800 -0.024 0.000 2.869 16 Q HA 0.514 4.857 4.340 0.005 0.000 0.322 16 Q C -1.272 174.695 176.000 -0.055 0.000 0.832 16 Q CA -0.436 55.344 55.803 -0.038 0.000 0.791 16 Q CB 0.795 29.509 28.738 -0.039 0.000 1.412 16 Q HN 0.191 nan 8.270 nan 0.000 0.483 17 S N -0.167 115.492 115.700 -0.069 0.000 2.739 17 S HA 0.840 5.313 4.470 0.005 0.000 0.306 17 S C -1.348 173.185 174.600 -0.111 0.000 1.115 17 S CA -0.535 57.610 58.200 -0.091 0.000 0.985 17 S CB 1.151 64.297 63.200 -0.088 0.000 1.133 17 S HN 0.522 nan 8.310 nan 0.000 0.541 18 L N 0.925 122.062 121.223 -0.144 0.000 2.354 18 L HA 0.816 5.159 4.340 0.005 0.000 0.269 18 L C -0.751 176.006 176.870 -0.189 0.000 1.005 18 L CA 0.083 54.813 54.840 -0.184 0.000 0.819 18 L CB 2.074 43.982 42.059 -0.251 0.000 1.311 18 L HN 0.557 nan 8.230 nan 0.000 0.423 19 S N 4.738 120.329 115.700 -0.182 0.000 2.750 19 S HA 0.689 5.162 4.470 0.005 0.000 0.276 19 S C -1.119 173.402 174.600 -0.131 0.000 1.165 19 S CA -0.434 57.676 58.200 -0.149 0.000 1.047 19 S CB 0.433 63.571 63.200 -0.103 0.000 1.056 19 S HN 0.516 nan 8.310 nan 0.000 0.481 20 I N 3.349 123.816 120.570 -0.172 0.000 2.465 20 I HA 0.406 4.579 4.170 0.005 0.000 0.291 20 I C -0.071 176.112 176.117 0.109 0.000 1.014 20 I CA -0.566 60.673 61.300 -0.102 0.000 1.093 20 I CB 2.427 40.266 38.000 -0.269 0.000 1.267 20 I HN 0.379 nan 8.210 nan 0.000 0.431 21 T N 4.198 118.896 114.554 0.240 0.000 2.824 21 T HA 0.256 4.609 4.350 0.005 0.000 0.280 21 T C -0.789 174.077 174.700 0.277 0.000 0.995 21 T CA -0.375 61.903 62.100 0.298 0.000 1.009 21 T CB 1.403 70.433 68.868 0.269 0.000 0.955 21 T HN 0.649 nan 8.240 nan 0.000 0.452 22 c N 4.297 122.990 118.600 0.156 0.000 2.321 22 c HA 0.582 5.155 4.570 0.005 0.000 0.323 22 c C 0.265 174.287 174.090 -0.113 0.000 1.191 22 c CA -0.412 55.913 56.329 -0.006 0.000 1.455 22 c CB -1.120 41.234 42.510 -0.260 0.000 2.083 22 c HN 0.923 nan 8.230 nan 0.000 0.442 23 T N 5.896 120.409 114.554 -0.068 0.000 2.771 23 T HA 0.491 4.844 4.350 0.005 0.000 0.291 23 T C 0.276 174.910 174.700 -0.110 0.000 0.954 23 T CA -0.209 61.835 62.100 -0.093 0.000 1.045 23 T CB 0.919 69.761 68.868 -0.043 0.000 0.917 23 T HN 0.958 nan 8.240 nan 0.000 0.484 24 V N 1.024 120.829 119.914 -0.182 0.000 3.096 24 V HA 1.028 5.151 4.120 0.005 0.000 0.319 24 V C -0.328 175.596 176.094 -0.283 0.000 1.103 24 V CA -0.892 61.272 62.300 -0.226 0.000 1.016 24 V CB 1.944 33.529 31.823 -0.396 0.000 1.090 24 V HN 1.020 nan 8.190 nan 0.000 0.449 25 S N -0.860 114.676 115.700 -0.273 0.000 2.587 25 S HA 0.755 5.229 4.470 0.005 0.000 0.269 25 S C 0.448 174.971 174.600 -0.129 0.000 1.154 25 S CA 0.165 58.234 58.200 -0.219 0.000 0.824 25 S CB 0.880 64.012 63.200 -0.114 0.000 1.118 25 S HN 2.759 nan 8.310 nan 0.000 0.462 26 G N 0.119 108.862 108.800 -0.095 0.000 2.159 26 G HA2 -0.029 3.934 3.960 0.005 0.000 0.256 26 G HA3 -0.029 3.934 3.960 0.005 0.000 0.256 26 G C -0.164 174.802 174.900 0.111 0.000 0.977 26 G CA 0.806 45.903 45.100 -0.006 0.000 0.652 26 G HN 2.156 nan 8.290 nan 0.000 0.531 27 F N -1.598 118.270 119.950 -0.137 0.000 2.769 27 F HA 0.753 5.283 4.527 0.005 0.000 0.313 27 F C -0.551 175.245 175.800 -0.007 0.000 1.146 27 F CA -1.023 56.922 58.000 -0.092 0.000 0.934 27 F CB 0.798 39.620 39.000 -0.296 0.000 1.283 27 F HN 0.450 nan 8.300 nan 0.000 0.443 28 S N 1.989 117.782 115.700 0.155 0.000 2.537 28 S HA 0.453 4.926 4.470 0.005 0.000 0.275 28 S C 0.704 175.398 174.600 0.158 0.000 1.272 28 S CA -0.720 57.505 58.200 0.042 0.000 1.050 28 S CB 0.767 64.022 63.200 0.093 0.000 0.961 28 S HN 0.810 nan 8.310 nan 0.000 0.496 29 L N 3.907 125.116 121.223 -0.023 0.000 2.456 29 L HA -0.036 4.308 4.340 0.005 0.000 0.224 29 L C 2.584 179.528 176.870 0.123 0.000 1.148 29 L CA 1.295 56.178 54.840 0.071 0.000 0.825 29 L CB -0.749 41.287 42.059 -0.038 0.000 0.937 29 L HN 0.881 nan 8.230 nan 0.000 0.450 30 T N -4.598 110.009 114.554 0.089 0.000 3.023 30 T HA -0.022 4.331 4.350 0.005 0.000 0.266 30 T C 1.621 176.348 174.700 0.044 0.000 1.093 30 T CA 0.874 63.012 62.100 0.063 0.000 1.129 30 T CB -0.082 68.808 68.868 0.037 0.000 0.899 30 T HN 0.356 nan 8.240 nan 0.000 0.491 31 G N -0.859 107.972 108.800 0.051 0.000 3.159 31 G HA2 0.435 4.398 3.960 0.005 0.000 0.232 31 G HA3 0.435 4.398 3.960 0.005 0.000 0.232 31 G C -0.400 174.222 174.900 -0.464 0.000 1.116 31 G CA -0.410 44.583 45.100 -0.179 0.000 0.767 31 G HN 0.510 nan 8.290 nan 0.000 0.547 32 Y N -0.989 119.374 120.300 0.105 0.000 2.553 32 Y HA 0.600 5.153 4.550 0.005 0.000 0.347 32 Y C 0.646 176.558 175.900 0.020 0.000 1.019 32 Y CA -1.046 57.072 58.100 0.031 0.000 1.032 32 Y CB 1.640 40.083 38.460 -0.030 0.000 1.284 32 Y HN 0.080 nan 8.280 nan 0.000 0.466 33 G N 0.362 109.190 108.800 0.045 0.000 2.477 33 G HA2 0.555 4.518 3.960 0.005 0.000 0.304 33 G HA3 0.555 4.518 3.960 0.005 0.000 0.304 33 G C -1.551 173.272 174.900 -0.128 0.000 1.175 33 G CA -0.605 44.436 45.100 -0.099 0.000 0.907 33 G HN 0.412 nan 8.290 nan 0.000 0.509 34 V N 1.666 121.467 119.914 -0.188 0.000 2.524 34 V HA 0.285 4.408 4.120 0.005 0.000 0.297 34 V C -0.312 175.564 176.094 -0.363 0.000 1.035 34 V CA -0.997 61.139 62.300 -0.273 0.000 0.867 34 V CB 1.321 32.994 31.823 -0.249 0.000 1.004 34 V HN 0.755 nan 8.190 nan 0.000 0.426 35 N N 3.077 121.536 118.700 -0.402 0.000 2.492 35 N HA 0.478 5.221 4.740 0.005 0.000 0.289 35 N C -1.398 173.846 175.510 -0.444 0.000 1.133 35 N CA -0.517 52.345 53.050 -0.312 0.000 0.961 35 N CB 1.903 40.309 38.487 -0.135 0.000 1.186 35 N HN 0.533 nan 8.380 nan 0.000 0.493 36 W N 1.048 122.185 121.300 -0.273 0.000 2.529 36 W HA 0.517 5.180 4.660 0.005 0.000 0.321 36 W C -0.655 175.752 176.519 -0.185 0.000 1.047 36 W CA -0.547 56.698 57.345 -0.167 0.000 1.216 36 W CB 1.370 30.757 29.460 -0.123 0.000 1.357 36 W HN -0.011 nan 8.180 nan 0.000 0.489 37 V N 4.300 124.356 119.914 0.236 0.000 2.760 37 V HA 0.595 4.718 4.120 0.005 0.000 0.309 37 V C -0.274 175.984 176.094 0.272 0.000 1.077 37 V CA -1.277 61.164 62.300 0.235 0.000 0.910 37 V CB 1.974 33.982 31.823 0.308 0.000 1.008 37 V HN 0.608 nan 8.190 nan 0.000 0.424 38 R N 3.034 123.587 120.500 0.087 0.000 2.892 38 R HA 0.859 5.203 4.340 0.005 0.000 0.265 38 R C -1.067 175.227 176.300 -0.011 0.000 1.025 38 R CA -0.949 55.052 56.100 -0.165 0.000 0.982 38 R CB 2.311 32.171 30.300 -0.733 0.000 1.185 38 R HN 0.625 nan 8.270 nan 0.000 0.484 39 Q N 1.463 121.222 119.800 -0.068 0.000 2.374 39 Q HA 0.373 4.717 4.340 0.005 0.000 0.250 39 Q C -2.708 173.276 176.000 -0.027 0.000 0.918 39 Q CA -2.045 53.775 55.803 0.029 0.000 0.778 39 Q CB 2.711 31.550 28.738 0.169 0.000 1.328 39 Q HN 0.461 nan 8.270 nan 0.000 0.445 40 P HA 0.153 nan 4.420 nan 0.000 0.272 40 P C -2.574 174.733 177.300 0.011 0.000 1.223 40 P CA -1.009 62.087 63.100 -0.007 0.000 0.784 40 P CB 0.100 31.804 31.700 0.008 0.000 0.923 41 P HA -0.037 nan 4.420 nan 0.000 0.260 41 P C 1.017 178.328 177.300 0.020 0.000 1.172 41 P CA 1.674 64.785 63.100 0.018 0.000 0.760 41 P CB -0.213 31.499 31.700 0.019 0.000 0.773 42 G N 1.556 110.368 108.800 0.021 0.000 2.189 42 G HA2 -0.248 3.715 3.960 0.005 0.000 0.267 42 G HA3 -0.248 3.715 3.960 0.005 0.000 0.267 42 G C 0.423 175.335 174.900 0.019 0.000 0.975 42 G CA 0.252 45.363 45.100 0.018 0.000 0.644 42 G HN 0.476 nan 8.290 nan 0.000 0.537 43 K N 0.037 120.451 120.400 0.024 0.000 2.502 43 K HA 0.705 5.028 4.320 0.005 0.000 0.256 43 K C 1.113 177.732 176.600 0.032 0.000 1.053 43 K CA 0.003 56.306 56.287 0.026 0.000 1.002 43 K CB 0.230 32.746 32.500 0.026 0.000 1.384 43 K HN 0.296 nan 8.250 nan 0.000 0.537 44 G N 0.067 108.888 108.800 0.036 0.000 2.543 44 G HA2 0.468 4.431 3.960 0.005 0.000 0.290 44 G HA3 0.468 4.431 3.960 0.005 0.000 0.290 44 G C -0.413 174.528 174.900 0.067 0.000 1.310 44 G CA -0.709 44.417 45.100 0.043 0.000 1.025 44 G HN 0.265 nan 8.290 nan 0.000 0.502 45 L N -0.050 121.223 121.223 0.084 0.000 2.326 45 L HA 0.430 4.773 4.340 0.005 0.000 0.278 45 L C 0.295 177.253 176.870 0.147 0.000 1.092 45 L CA -0.240 54.682 54.840 0.138 0.000 0.810 45 L CB 1.325 43.479 42.059 0.157 0.000 1.153 45 L HN 0.565 nan 8.230 nan 0.000 0.439 46 E N 2.125 122.421 120.200 0.160 0.000 2.234 46 E HA 0.168 4.521 4.350 0.005 0.000 0.266 46 E C -1.688 175.052 176.600 0.233 0.000 0.877 46 E CA -0.815 55.687 56.400 0.169 0.000 0.758 46 E CB 1.491 31.252 29.700 0.101 0.000 1.170 46 E HN 0.477 nan 8.360 nan 0.000 0.415 47 W N 6.703 128.055 121.300 0.087 0.000 2.345 47 W HA 0.232 4.894 4.660 0.004 0.000 0.308 47 W C -0.254 176.330 176.519 0.109 0.000 1.273 47 W CA -0.228 57.171 57.345 0.090 0.000 1.243 47 W CB 0.557 30.056 29.460 0.065 0.000 1.260 47 W HN 0.684 nan 8.180 nan 0.000 0.509 48 L N 5.101 126.070 121.223 -0.423 0.000 2.200 48 L HA 0.460 4.803 4.340 0.005 0.000 0.200 48 L C 1.377 177.793 176.870 -0.756 0.000 1.072 48 L CA 0.843 55.468 54.840 -0.359 0.000 0.787 48 L CB -0.690 41.304 42.059 -0.110 0.000 0.957 48 L HN 0.622 nan 8.230 nan 0.000 0.459 49 G N -0.413 107.576 108.800 -1.350 0.000 2.317 49 G HA2 0.443 4.406 3.960 0.005 0.000 0.293 49 G HA3 0.443 4.406 3.960 0.005 0.000 0.293 49 G C -1.613 172.840 174.900 -0.744 0.000 1.287 49 G CA -0.300 43.999 45.100 -1.334 0.000 0.850 49 G HN -0.008 nan 8.290 nan 0.000 0.515 50 M N -1.123 118.251 119.600 -0.377 0.000 2.603 50 M HA 0.820 5.303 4.480 0.005 0.000 0.275 50 M C -1.968 174.215 176.300 -0.196 0.000 1.226 50 M CA -1.010 54.169 55.300 -0.201 0.000 0.870 50 M CB 2.543 35.049 32.600 -0.156 0.000 1.716 50 M HN 0.750 nan 8.290 nan 0.000 0.482 51 I N 2.166 122.653 120.570 -0.139 0.000 2.418 51 I HA 0.549 4.722 4.170 0.005 0.000 0.287 51 I C -1.318 174.783 176.117 -0.027 0.000 1.008 51 I CA -0.291 60.998 61.300 -0.019 0.000 1.104 51 I CB 1.149 39.187 38.000 0.062 0.000 1.264 51 I HN 0.854 nan 8.210 nan 0.000 0.438 52 W N 4.933 126.235 121.300 0.004 0.000 2.034 52 W HA 0.327 4.990 4.660 0.004 0.000 0.357 52 W C 1.736 178.257 176.519 0.003 0.000 1.326 52 W CA 0.491 57.834 57.345 -0.004 0.000 1.318 52 W CB 0.262 29.719 29.460 -0.004 0.000 1.193 52 W HN 0.640 nan 8.180 nan 0.000 0.620 53 G N 0.422 109.385 108.800 0.272 0.000 2.442 53 G HA2 -0.326 3.637 3.960 0.005 0.000 0.219 53 G HA3 -0.326 3.637 3.960 0.005 0.000 0.219 53 G C 0.949 175.927 174.900 0.131 0.000 1.141 53 G CA 1.381 46.572 45.100 0.153 0.000 0.763 53 G HN 0.624 nan 8.290 nan 0.000 0.554 54 D N -0.711 119.775 120.400 0.143 0.000 2.363 54 D HA 0.244 4.887 4.640 0.005 0.000 0.226 54 D C 1.728 178.085 176.300 0.095 0.000 1.020 54 D CA 0.825 54.875 54.000 0.083 0.000 0.892 54 D CB -0.468 40.348 40.800 0.026 0.000 0.900 54 D HN 0.528 nan 8.370 nan 0.000 0.531 55 G N -0.423 108.463 108.800 0.143 0.000 2.217 55 G HA2 -0.286 3.677 3.960 0.005 0.000 0.246 55 G HA3 -0.286 3.677 3.960 0.005 0.000 0.246 55 G C 0.200 175.193 174.900 0.155 0.000 0.990 55 G CA -0.111 45.068 45.100 0.132 0.000 0.627 55 G HN 0.410 nan 8.290 nan 0.000 0.522 56 N N 1.595 120.402 118.700 0.179 0.000 2.453 56 N HA 0.454 5.197 4.740 0.005 0.000 0.253 56 N C 0.501 176.202 175.510 0.319 0.000 1.252 56 N CA 1.329 54.490 53.050 0.185 0.000 0.917 56 N CB 1.014 39.532 38.487 0.052 0.000 1.117 56 N HN 0.673 nan 8.380 nan 0.000 0.442 57 T N -1.946 112.737 114.554 0.215 0.000 2.907 57 T HA 0.530 4.883 4.350 0.005 0.000 0.292 57 T C -0.993 173.721 174.700 0.022 0.000 1.043 57 T CA -0.971 61.163 62.100 0.057 0.000 1.003 57 T CB 2.332 71.157 68.868 -0.071 0.000 1.084 57 T HN 0.233 nan 8.240 nan 0.000 0.483 58 D N 0.552 120.852 120.400 -0.166 0.000 2.857 58 D HA 0.428 5.071 4.640 0.005 0.000 0.227 58 D C -1.381 174.771 176.300 -0.246 0.000 1.192 58 D CA -0.217 53.801 54.000 0.030 0.000 0.857 58 D CB 2.451 43.469 40.800 0.364 0.000 1.645 58 D HN 0.577 nan 8.370 nan 0.000 0.482 59 Y N -0.067 120.359 120.300 0.209 0.000 2.605 59 Y HA 0.205 4.758 4.550 0.005 0.000 0.343 59 Y C 0.733 176.755 175.900 0.204 0.000 1.036 59 Y CA -1.121 57.011 58.100 0.053 0.000 1.065 59 Y CB 1.095 39.567 38.460 0.020 0.000 1.288 59 Y HN 0.201 nan 8.280 nan 0.000 0.481 60 N N 0.791 119.646 118.700 0.258 0.000 2.411 60 N HA -0.057 4.686 4.740 0.005 0.000 0.261 60 N C 0.548 176.209 175.510 0.253 0.000 1.248 60 N CA 0.722 53.964 53.050 0.319 0.000 0.885 60 N CB 1.161 39.753 38.487 0.176 0.000 1.062 60 N HN 0.781 nan 8.380 nan 0.000 0.471 61 S N 3.779 119.623 115.700 0.241 0.000 2.368 61 S HA -0.216 4.257 4.470 0.005 0.000 0.226 61 S C 1.834 176.504 174.600 0.117 0.000 1.044 61 S CA 1.792 60.093 58.200 0.168 0.000 1.062 61 S CB -0.381 62.906 63.200 0.144 0.000 0.931 61 S HN 0.816 nan 8.310 nan 0.000 0.440 62 A N 0.298 123.184 122.820 0.110 0.000 2.015 62 A HA 0.070 4.393 4.320 0.005 0.000 0.219 62 A C 1.718 179.339 177.584 0.063 0.000 1.163 62 A CA 1.116 53.202 52.037 0.082 0.000 0.646 62 A CB -0.287 18.764 19.000 0.085 0.000 0.806 62 A HN 0.392 nan 8.150 nan 0.000 0.448 63 L N -1.042 120.218 121.223 0.062 0.000 2.640 63 L HA 0.212 4.555 4.340 0.005 0.000 0.230 63 L C 1.835 178.684 176.870 -0.036 0.000 1.123 63 L CA 0.910 55.760 54.840 0.017 0.000 0.900 63 L CB -0.343 41.730 42.059 0.022 0.000 1.146 63 L HN 0.430 nan 8.230 nan 0.000 0.484 64 K N 0.647 121.039 120.400 -0.014 0.000 2.089 64 K HA -0.250 4.073 4.320 0.005 0.000 0.210 64 K C 2.195 178.663 176.600 -0.219 0.000 1.048 64 K CA 2.024 58.239 56.287 -0.120 0.000 0.926 64 K CB -0.026 32.477 32.500 0.005 0.000 0.714 64 K HN 0.425 nan 8.250 nan 0.000 0.448 65 S N -0.014 115.618 115.700 -0.114 0.000 2.447 65 S HA -0.090 4.384 4.470 0.005 0.000 0.233 65 S C 1.645 176.167 174.600 -0.131 0.000 1.006 65 S CA 0.709 58.844 58.200 -0.107 0.000 0.957 65 S CB -0.211 62.960 63.200 -0.048 0.000 0.773 65 S HN 0.393 nan 8.310 nan 0.000 0.507 66 R N 0.056 120.473 120.500 -0.139 0.000 2.308 66 R HA 0.425 4.769 4.340 0.005 0.000 0.202 66 R C -0.020 176.170 176.300 -0.184 0.000 0.898 66 R CA -0.011 56.003 56.100 -0.143 0.000 1.046 66 R CB 0.036 30.257 30.300 -0.133 0.000 1.026 66 R HN 0.366 nan 8.270 nan 0.000 0.512 67 L N 0.577 121.644 121.223 -0.259 0.000 2.334 67 L HA 0.379 4.723 4.340 0.005 0.000 0.275 67 L C -0.039 176.572 176.870 -0.431 0.000 1.036 67 L CA -0.628 54.035 54.840 -0.296 0.000 0.807 67 L CB 1.892 43.819 42.059 -0.221 0.000 1.231 67 L HN -0.114 nan 8.230 nan 0.000 0.438 68 S N 2.972 118.571 115.700 -0.167 0.000 2.649 68 S HA 0.634 5.107 4.470 0.005 0.000 0.274 68 S C -1.111 173.582 174.600 0.155 0.000 1.176 68 S CA -0.484 57.712 58.200 -0.007 0.000 0.988 68 S CB 0.777 63.947 63.200 -0.051 0.000 1.071 68 S HN 0.444 nan 8.310 nan 0.000 0.478 69 I N 4.054 124.835 120.570 0.352 0.000 2.509 69 I HA 0.638 4.811 4.170 0.005 0.000 0.293 69 I C 0.047 176.309 176.117 0.241 0.000 1.020 69 I CA -0.336 61.107 61.300 0.238 0.000 1.088 69 I CB 2.307 40.430 38.000 0.205 0.000 1.267 69 I HN 0.776 nan 8.210 nan 0.000 0.430 70 S N 5.045 120.908 115.700 0.272 0.000 2.705 70 S HA 0.828 5.301 4.470 0.005 0.000 0.280 70 S C -1.130 173.660 174.600 0.316 0.000 1.174 70 S CA -0.898 57.465 58.200 0.270 0.000 0.823 70 S CB 2.637 65.990 63.200 0.254 0.000 1.162 70 S HN 0.721 nan 8.310 nan 0.000 0.487 71 K N -0.543 120.021 120.400 0.274 0.000 2.578 71 K HA 0.628 4.951 4.320 0.005 0.000 0.287 71 K C -2.320 174.411 176.600 0.218 0.000 1.010 71 K CA -0.773 55.613 56.287 0.165 0.000 0.889 71 K CB 1.610 34.130 32.500 0.032 0.000 1.514 71 K HN 0.487 nan 8.250 nan 0.000 0.424 72 D N 0.721 121.208 120.400 0.145 0.000 2.389 72 D HA 0.241 4.884 4.640 0.005 0.000 0.256 72 D C -0.288 176.033 176.300 0.035 0.000 1.239 72 D CA -0.401 53.685 54.000 0.143 0.000 0.925 72 D CB 0.932 41.876 40.800 0.240 0.000 1.145 72 D HN 0.582 nan 8.370 nan 0.000 0.542 73 N N 0.984 119.699 118.700 0.024 0.000 2.061 73 N HA -0.204 4.539 4.740 0.005 0.000 0.193 73 N C 1.836 177.331 175.510 -0.025 0.000 1.030 73 N CA 1.619 54.663 53.050 -0.011 0.000 0.856 73 N CB -0.139 38.352 38.487 0.008 0.000 1.023 73 N HN 0.540 nan 8.380 nan 0.000 0.424 74 S N 0.364 116.064 115.700 -0.001 0.000 2.399 74 S HA -0.044 4.429 4.470 0.005 0.000 0.231 74 S C 1.589 176.180 174.600 -0.015 0.000 1.022 74 S CA 0.939 59.135 58.200 -0.006 0.000 0.983 74 S CB -0.102 63.103 63.200 0.009 0.000 0.803 74 S HN 0.236 nan 8.310 nan 0.000 0.480 75 K N 0.684 121.083 120.400 -0.002 0.000 2.404 75 K HA 0.287 4.610 4.320 0.005 0.000 0.194 75 K C -0.049 176.517 176.600 -0.056 0.000 1.023 75 K CA 0.363 56.648 56.287 -0.004 0.000 1.094 75 K CB 0.146 32.678 32.500 0.053 0.000 0.841 75 K HN 0.305 nan 8.250 nan 0.000 0.523 76 S N 1.666 117.307 115.700 -0.099 0.000 3.631 76 S HA -0.181 4.292 4.470 0.005 0.000 0.366 76 S C -0.640 173.838 174.600 -0.203 0.000 0.993 76 S CA 0.775 58.865 58.200 -0.182 0.000 1.167 76 S CB -1.055 62.016 63.200 -0.215 0.000 0.909 76 S HN 0.441 nan 8.310 nan 0.000 0.478 77 Q N -0.435 119.234 119.800 -0.219 0.000 2.347 77 Q HA 0.682 5.026 4.340 0.005 0.000 0.271 77 Q C -0.759 174.859 176.000 -0.637 0.000 1.064 77 Q CA -0.784 54.782 55.803 -0.395 0.000 0.800 77 Q CB 2.436 30.955 28.738 -0.364 0.000 1.304 77 Q HN 0.220 nan 8.270 nan 0.000 0.438 78 V N 2.677 122.218 119.914 -0.623 0.000 2.628 78 V HA 0.598 4.721 4.120 0.005 0.000 0.306 78 V C -1.028 174.816 176.094 -0.417 0.000 1.045 78 V CA -0.646 61.401 62.300 -0.422 0.000 0.905 78 V CB 1.203 32.953 31.823 -0.122 0.000 0.997 78 V HN 0.579 nan 8.190 nan 0.000 0.436 79 F N 4.161 124.294 119.950 0.305 0.000 2.532 79 F HA 0.746 5.276 4.527 0.005 0.000 0.321 79 F C -0.432 175.375 175.800 0.010 0.000 1.089 79 F CA -0.898 57.212 58.000 0.183 0.000 0.926 79 F CB 1.895 40.931 39.000 0.059 0.000 1.168 79 F HN 0.296 nan 8.300 nan 0.000 0.459 80 L N 3.167 124.262 121.223 -0.212 0.000 2.356 80 L HA 0.618 4.961 4.340 0.005 0.000 0.277 80 L C -1.333 175.326 176.870 -0.351 0.000 0.996 80 L CA -0.699 53.763 54.840 -0.630 0.000 0.822 80 L CB 1.440 42.509 42.059 -1.651 0.000 1.256 80 L HN 0.538 nan 8.230 nan 0.000 0.413 81 K N 5.609 125.872 120.400 -0.227 0.000 2.345 81 K HA 0.700 5.023 4.320 0.005 0.000 0.255 81 K C -1.162 175.322 176.600 -0.194 0.000 0.934 81 K CA -0.340 55.838 56.287 -0.182 0.000 0.801 81 K CB 2.138 34.569 32.500 -0.115 0.000 1.137 81 K HN 0.698 nan 8.250 nan 0.000 0.424 82 M N 3.260 122.739 119.600 -0.202 0.000 2.327 82 M HA 0.402 4.885 4.480 0.005 0.000 0.298 82 M C -1.704 174.499 176.300 -0.162 0.000 1.065 82 M CA -0.591 54.598 55.300 -0.185 0.000 0.916 82 M CB 1.486 33.964 32.600 -0.203 0.000 1.630 82 M HN 0.761 nan 8.290 nan 0.000 0.442 83 N N 1.263 119.874 118.700 -0.147 0.000 2.381 83 N HA 0.630 5.373 4.740 0.005 0.000 0.294 83 N C -1.202 174.226 175.510 -0.137 0.000 1.216 83 N CA -0.631 52.344 53.050 -0.124 0.000 0.803 83 N CB 1.842 40.271 38.487 -0.097 0.000 1.372 83 N HN 0.655 nan 8.380 nan 0.000 0.500 84 S N -0.928 114.710 115.700 -0.103 0.000 3.968 84 S HA -0.120 4.353 4.470 0.005 0.000 0.373 84 S C -0.807 173.653 174.600 -0.233 0.000 0.974 84 S CA -0.347 57.803 58.200 -0.083 0.000 1.124 84 S CB -1.614 61.563 63.200 -0.038 0.000 0.862 84 S HN 0.553 nan 8.310 nan 0.000 0.492 85 L N 3.846 124.986 121.223 -0.139 0.000 2.600 85 L HA 0.244 4.588 4.340 0.005 0.000 0.278 85 L C 1.032 177.907 176.870 0.009 0.000 1.139 85 L CA 0.891 55.648 54.840 -0.137 0.000 0.933 85 L CB -0.313 41.699 42.059 -0.078 0.000 1.266 85 L HN 0.371 nan 8.230 nan 0.000 0.471 86 H N 0.669 119.742 119.070 0.005 0.000 2.508 86 H HA 0.249 4.808 4.556 0.005 0.000 0.358 86 H C 1.397 176.736 175.328 0.018 0.000 1.212 86 H CA -0.183 55.870 56.048 0.010 0.000 1.356 86 H CB 0.368 30.138 29.762 0.014 0.000 1.525 86 H HN 0.594 nan 8.280 nan 0.000 0.578 87 T N -2.374 112.270 114.554 0.150 0.000 2.977 87 T HA -0.122 4.231 4.350 0.005 0.000 0.271 87 T C 0.878 175.633 174.700 0.091 0.000 1.105 87 T CA 1.129 63.282 62.100 0.089 0.000 1.116 87 T CB -0.038 68.867 68.868 0.060 0.000 0.878 87 T HN 0.471 nan 8.240 nan 0.000 0.509 88 D N 1.640 122.112 120.400 0.121 0.000 2.363 88 D HA -0.019 4.624 4.640 0.005 0.000 0.226 88 D C 0.779 177.135 176.300 0.095 0.000 1.020 88 D CA 0.484 54.544 54.000 0.101 0.000 0.892 88 D CB -0.051 40.815 40.800 0.110 0.000 0.900 88 D HN 0.461 nan 8.370 nan 0.000 0.531 89 D N 0.356 120.816 120.400 0.100 0.000 2.340 89 D HA -0.017 4.626 4.640 0.005 0.000 0.220 89 D C 0.246 176.658 176.300 0.186 0.000 1.039 89 D CA 0.311 54.388 54.000 0.128 0.000 0.866 89 D CB 0.177 41.021 40.800 0.074 0.000 0.913 89 D HN -0.022 nan 8.370 nan 0.000 0.523 90 T N 1.434 116.061 114.554 0.122 0.000 2.799 90 T HA 0.482 4.835 4.350 0.005 0.000 0.296 90 T C 0.265 175.025 174.700 0.100 0.000 0.947 90 T CA -0.043 62.128 62.100 0.118 0.000 1.141 90 T CB 0.991 69.901 68.868 0.071 0.000 0.891 90 T HN 0.155 nan 8.240 nan 0.000 0.533 91 A N 3.528 126.430 122.820 0.137 0.000 2.456 91 A HA 0.685 5.008 4.320 0.005 0.000 0.294 91 A C -1.020 176.575 177.584 0.018 0.000 1.057 91 A CA -1.061 50.973 52.037 -0.006 0.000 0.623 91 A CB 0.996 19.865 19.000 -0.217 0.000 1.338 91 A HN 0.695 nan 8.150 nan 0.000 0.464 92 R N 0.309 120.740 120.500 -0.115 0.000 2.265 92 R HA 0.598 4.941 4.340 0.005 0.000 0.319 92 R C -1.780 174.328 176.300 -0.320 0.000 1.006 92 R CA -0.162 55.842 56.100 -0.160 0.000 0.880 92 R CB 0.367 30.512 30.300 -0.258 0.000 1.077 92 R HN 0.603 nan 8.270 nan 0.000 0.454 93 Y N 3.897 124.085 120.300 -0.187 0.000 2.330 93 Y HA 0.326 4.879 4.550 0.005 0.000 0.336 93 Y C -0.728 175.156 175.900 -0.027 0.000 1.036 93 Y CA -0.179 57.908 58.100 -0.022 0.000 1.125 93 Y CB 1.191 39.693 38.460 0.070 0.000 1.194 93 Y HN 0.469 nan 8.280 nan 0.000 0.469 94 Y N 1.246 121.763 120.300 0.361 0.000 2.536 94 Y HA 0.612 5.165 4.550 0.005 0.000 0.347 94 Y C -0.215 175.732 175.900 0.079 0.000 1.000 94 Y CA -1.481 56.774 58.100 0.259 0.000 1.051 94 Y CB 1.579 40.236 38.460 0.329 0.000 1.259 94 Y HN 0.681 nan 8.280 nan 0.000 0.468 95 c N 0.542 119.108 118.600 -0.056 0.000 2.455 95 c HA 1.025 5.598 4.570 0.005 0.000 0.320 95 c C -0.325 173.499 174.090 -0.443 0.000 1.226 95 c CA -0.809 55.127 56.329 -0.655 0.000 1.569 95 c CB 0.286 42.082 42.510 -1.189 0.000 2.200 95 c HN 1.041 nan 8.230 nan 0.000 0.491 96 A N 3.140 125.588 122.820 -0.620 0.000 2.475 96 A HA 0.836 5.159 4.320 0.005 0.000 0.301 96 A C -0.587 176.676 177.584 -0.535 0.000 1.059 96 A CA -0.655 50.955 52.037 -0.711 0.000 0.710 96 A CB 1.144 19.211 19.000 -1.554 0.000 1.288 96 A HN 1.054 nan 8.150 nan 0.000 0.408 97 R N 1.030 121.284 120.500 -0.409 0.000 2.390 97 R HA 0.336 4.679 4.340 0.005 0.000 0.291 97 R C -0.399 175.706 176.300 -0.324 0.000 1.070 97 R CA -0.050 55.833 56.100 -0.362 0.000 1.014 97 R CB 0.631 30.601 30.300 -0.550 0.000 1.007 97 R HN 0.815 nan 8.270 nan 0.000 0.466 98 E N 3.853 123.901 120.200 -0.253 0.000 2.133 98 E HA 0.144 4.497 4.350 0.005 0.000 0.274 98 E C -1.113 175.431 176.600 -0.092 0.000 0.930 98 E CA -0.686 55.581 56.400 -0.222 0.000 0.770 98 E CB 0.981 30.494 29.700 -0.312 0.000 1.104 98 E HN 0.428 nan 8.360 nan 0.000 0.403 99 R N 4.482 124.951 120.500 -0.052 0.000 2.320 99 R HA 0.128 4.471 4.340 0.005 0.000 0.319 99 R C -0.948 175.338 176.300 -0.023 0.000 0.969 99 R CA -0.321 55.825 56.100 0.077 0.000 0.857 99 R CB 0.410 30.792 30.300 0.137 0.000 1.160 99 R HN 0.743 nan 8.270 nan 0.000 0.491 100 D N 4.445 124.780 120.400 -0.108 0.000 2.697 100 D HA -0.268 4.376 4.640 0.005 0.000 0.235 100 D C -1.131 175.193 176.300 0.040 0.000 1.167 100 D CA 1.683 55.639 54.000 -0.074 0.000 0.656 100 D CB -0.941 39.915 40.800 0.093 0.000 1.025 100 D HN 0.795 nan 8.370 nan 0.000 0.419 101 Y N -2.592 117.717 120.300 0.016 0.000 3.892 101 Y HA -0.345 4.208 4.550 0.005 0.000 0.231 101 Y C 0.786 176.667 175.900 -0.030 0.000 1.266 101 Y CA 1.080 59.172 58.100 -0.014 0.000 1.856 101 Y CB -1.822 36.644 38.460 0.010 0.000 1.578 101 Y HN 0.548 nan 8.280 nan 0.000 0.669 102 R N -0.555 119.936 120.500 -0.015 0.000 2.561 102 R HA 0.590 4.933 4.340 0.005 0.000 0.266 102 R C -1.258 175.005 176.300 -0.062 0.000 1.091 102 R CA -1.079 55.016 56.100 -0.007 0.000 0.927 102 R CB 0.644 30.954 30.300 0.017 0.000 1.240 102 R HN 0.263 nan 8.270 nan 0.000 0.449 103 L N 3.881 125.078 121.223 -0.044 0.000 2.356 103 L HA 0.161 4.504 4.340 0.005 0.000 0.282 103 L C 0.727 177.591 176.870 -0.009 0.000 1.132 103 L CA -0.362 54.391 54.840 -0.145 0.000 0.923 103 L CB 0.623 42.500 42.059 -0.303 0.000 1.278 103 L HN 0.747 nan 8.230 nan 0.000 0.436 104 D N 1.066 121.406 120.400 -0.100 0.000 2.289 104 D HA -0.113 4.530 4.640 0.005 0.000 0.207 104 D C -0.093 175.981 176.300 -0.376 0.000 0.966 104 D CA 0.807 54.693 54.000 -0.189 0.000 0.868 104 D CB 0.091 40.764 40.800 -0.211 0.000 0.943 104 D HN 0.251 nan 8.370 nan 0.000 0.514 105 Y N -1.332 118.927 120.300 -0.069 0.000 2.421 105 Y HA 0.433 4.986 4.550 0.005 0.000 0.339 105 Y C -1.071 174.824 175.900 -0.008 0.000 0.996 105 Y CA -1.237 56.859 58.100 -0.007 0.000 1.046 105 Y CB 1.488 39.855 38.460 -0.156 0.000 1.226 105 Y HN -0.237 nan 8.280 nan 0.000 0.445 106 W N 1.249 122.552 121.300 0.004 0.000 2.761 106 W HA 0.717 5.380 4.660 0.005 0.000 0.340 106 W C 0.352 176.889 176.519 0.031 0.000 1.072 106 W CA -1.208 56.115 57.345 -0.036 0.000 1.215 106 W CB 1.530 30.904 29.460 -0.142 0.000 1.420 106 W HN 0.674 nan 8.180 nan 0.000 0.519 107 G N 0.349 109.321 108.800 0.286 0.000 2.580 107 G HA2 0.196 4.160 3.960 0.005 0.000 0.278 107 G HA3 0.196 4.160 3.960 0.005 0.000 0.278 107 G C 0.199 175.312 174.900 0.355 0.000 1.212 107 G CA -0.428 44.818 45.100 0.243 0.000 0.939 107 G HN 0.610 nan 8.290 nan 0.000 0.513 108 Q N -0.522 119.437 119.800 0.265 0.000 2.378 108 Q HA 0.259 4.602 4.340 0.005 0.000 0.205 108 Q C 1.289 177.472 176.000 0.304 0.000 0.954 108 Q CA 0.656 56.619 55.803 0.267 0.000 0.901 108 Q CB 0.101 28.930 28.738 0.153 0.000 0.981 108 Q HN 1.023 nan 8.270 nan 0.000 0.483 109 G N 0.268 109.210 108.800 0.236 0.000 2.663 109 G HA2 -0.172 3.791 3.960 0.005 0.000 0.686 109 G HA3 -0.172 3.791 3.960 0.005 0.000 0.686 109 G C -0.803 174.091 174.900 -0.009 0.000 1.288 109 G CA -0.349 44.729 45.100 -0.037 0.000 0.836 109 G HN 0.050 nan 8.290 nan 0.000 0.584 110 T N 0.136 114.682 114.554 -0.014 0.000 2.928 110 T HA 0.718 5.072 4.350 0.005 0.000 0.296 110 T C 0.469 175.202 174.700 0.055 0.000 1.000 110 T CA 0.663 62.788 62.100 0.041 0.000 0.989 110 T CB 0.806 69.723 68.868 0.082 0.000 1.005 110 T HN 1.658 nan 8.240 nan 0.000 0.442 111 T N 3.577 118.153 114.554 0.037 0.000 2.832 111 T HA 0.636 4.989 4.350 0.005 0.000 0.296 111 T C -0.262 174.481 174.700 0.072 0.000 0.968 111 T CA -0.763 61.372 62.100 0.059 0.000 1.107 111 T CB 0.988 69.874 68.868 0.030 0.000 0.916 111 T HN 0.454 nan 8.240 nan 0.000 0.517 112 L N 2.814 124.114 121.223 0.128 0.000 2.362 112 L HA 0.645 4.988 4.340 0.005 0.000 0.275 112 L C -0.596 176.321 176.870 0.079 0.000 0.998 112 L CA -0.196 54.684 54.840 0.067 0.000 0.820 112 L CB 2.313 44.370 42.059 -0.005 0.000 1.270 112 L HN 0.898 nan 8.230 nan 0.000 0.415 113 T N 3.801 118.374 114.554 0.032 0.000 2.812 113 T HA 0.497 4.850 4.350 0.005 0.000 0.282 113 T C -0.665 174.046 174.700 0.017 0.000 0.990 113 T CA -0.495 61.625 62.100 0.033 0.000 0.960 113 T CB 1.559 70.441 68.868 0.023 0.000 0.948 113 T HN 0.289 nan 8.240 nan 0.000 0.438 114 V N 4.244 124.175 119.914 0.028 0.000 2.368 114 V HA 0.231 4.354 4.120 0.005 0.000 0.266 114 V C 1.145 177.251 176.094 0.021 0.000 1.045 114 V CA -0.341 61.971 62.300 0.020 0.000 0.899 114 V CB 0.129 31.973 31.823 0.035 0.000 1.006 114 V HN 1.125 nan 8.190 nan 0.000 0.470 115 S N 4.454 120.161 115.700 0.011 0.000 2.071 115 S HA 0.260 4.733 4.470 0.005 0.000 0.187 115 S C 0.646 175.254 174.600 0.013 0.000 1.376 115 S CA -0.340 57.866 58.200 0.010 0.000 1.398 115 S CB -0.040 63.162 63.200 0.003 0.000 0.641 115 S HN 0.588 nan 8.310 nan 0.000 0.392 116 S N 0.000 115.705 115.700 0.009 0.000 2.498 116 S HA 0.000 4.473 4.470 0.005 0.000 0.327 116 S CA 0.000 58.206 58.200 0.010 0.000 1.107 116 S CB 0.000 63.204 63.200 0.006 0.000 0.593 116 S HN 0.000 nan 8.310 nan 0.000 0.517