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 1bui_1_C DATA FIRST_RESID 15 DATA SEQUENCE ASYFEPTGPY LMVNVTGVDS KGNELLSPHY VEFPIKPGTT LTKEKIEYYV DATA SEQUENCE EWALDATAYK EFRVVELDPS AKIEVTYYDK NKKKEETKSF PITEKGFVVP DATA SEQUENCE DLSEHIKNPG FNLITKVVIE KK 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 15 A HA 0.000 nan 4.320 nan 0.000 0.244 15 A C 0.000 177.469 177.584 -0.192 0.000 1.274 15 A CA 0.000 51.969 52.037 -0.114 0.000 0.836 15 A CB 0.000 19.000 19.000 -0.000 0.000 0.831 16 S N 1.000 116.515 115.700 -0.308 0.000 2.062 16 S HA 0.511 4.981 4.470 -0.000 0.000 0.163 16 S C -0.394 173.555 174.600 -1.086 0.000 1.612 16 S CA 0.360 58.149 58.200 -0.685 0.000 1.251 16 S CB -0.008 62.891 63.200 -0.502 0.000 1.174 16 S HN 1.320 nan 8.310 nan 0.000 0.428 17 Y N 1.262 121.126 120.300 -0.726 0.000 2.863 17 Y HA 0.625 5.175 4.550 -0.000 0.000 0.348 17 Y C -0.054 175.621 175.900 -0.375 0.000 1.028 17 Y CA -2.291 55.512 58.100 -0.496 0.000 1.213 17 Y CB -0.772 37.547 38.460 -0.235 0.000 1.120 17 Y HN 0.458 nan 8.280 nan 0.000 0.598 18 F N 0.866 120.800 119.950 -0.026 0.000 2.654 18 F HA 0.271 4.798 4.527 -0.000 0.000 0.338 18 F C 0.811 176.580 175.800 -0.051 0.000 1.126 18 F CA 0.955 58.934 58.000 -0.035 0.000 1.352 18 F CB 0.572 39.550 39.000 -0.037 0.000 1.013 18 F HN 0.595 nan 8.300 nan 0.000 0.632 19 E N -0.149 120.146 120.200 0.159 0.000 2.433 19 E HA 0.370 4.719 4.350 -0.000 0.000 0.278 19 E C -2.624 173.956 176.600 -0.033 0.000 0.976 19 E CA -2.229 54.172 56.400 0.001 0.000 0.793 19 E CB 1.698 31.384 29.700 -0.022 0.000 1.311 19 E HN 0.215 nan 8.360 nan 0.000 0.460 20 P HA -0.058 nan 4.420 nan 0.000 0.262 20 P C 0.542 177.848 177.300 0.010 0.000 1.182 20 P CA 0.423 63.446 63.100 -0.127 0.000 0.761 20 P CB 0.504 32.018 31.700 -0.310 0.000 0.795 21 T N -0.089 114.481 114.554 0.027 0.000 2.942 21 T HA 0.120 4.469 4.350 -0.000 0.000 0.265 21 T C 1.012 175.758 174.700 0.078 0.000 1.062 21 T CA 0.762 62.892 62.100 0.050 0.000 1.139 21 T CB -0.344 68.537 68.868 0.022 0.000 0.883 21 T HN 0.444 nan 8.240 nan 0.000 0.468 22 G N 1.347 110.206 108.800 0.099 0.000 3.075 22 G HA2 0.642 4.602 3.960 -0.000 0.000 0.253 22 G HA3 0.642 4.602 3.960 -0.000 0.000 0.253 22 G C -3.094 171.924 174.900 0.198 0.000 1.353 22 G CA -2.070 43.102 45.100 0.121 0.000 1.051 22 G HN 0.072 nan 8.290 nan 0.000 0.553 23 P HA 0.297 nan 4.420 nan 0.000 0.271 23 P C -1.372 176.106 177.300 0.298 0.000 1.216 23 P CA 0.286 63.542 63.100 0.261 0.000 0.771 23 P CB 0.384 32.246 31.700 0.270 0.000 0.864 24 Y N 1.779 122.205 120.300 0.209 0.000 2.534 24 Y HA 0.701 5.251 4.550 -0.000 0.000 0.345 24 Y C -1.707 174.321 175.900 0.214 0.000 1.031 24 Y CA -1.933 56.251 58.100 0.140 0.000 1.022 24 Y CB 0.841 39.336 38.460 0.058 0.000 1.292 24 Y HN 0.186 nan 8.280 nan 0.000 0.459 25 L N 5.110 126.410 121.223 0.129 0.000 2.334 25 L HA 0.600 4.939 4.340 -0.000 0.000 0.277 25 L C -0.763 176.238 176.870 0.219 0.000 1.075 25 L CA -0.711 54.183 54.840 0.090 0.000 0.804 25 L CB 1.433 43.504 42.059 0.020 0.000 1.174 25 L HN 0.897 nan 8.230 nan 0.000 0.438 26 M N 6.296 126.009 119.600 0.187 0.000 2.046 26 M HA 0.342 4.822 4.480 -0.000 0.000 0.309 26 M C -1.697 174.729 176.300 0.211 0.000 0.935 26 M CA -0.543 54.929 55.300 0.287 0.000 0.915 26 M CB 1.193 34.042 32.600 0.416 0.000 1.474 26 M HN 0.354 nan 8.290 nan 0.000 0.415 27 V N 5.793 125.845 119.914 0.230 0.000 2.356 27 V HA 0.228 4.347 4.120 -0.000 0.000 0.258 27 V C 0.087 176.299 176.094 0.195 0.000 1.065 27 V CA -0.380 62.060 62.300 0.233 0.000 0.935 27 V CB 0.140 32.175 31.823 0.354 0.000 1.061 27 V HN 0.807 nan 8.190 nan 0.000 0.484 28 N N 4.616 123.406 118.700 0.150 0.000 2.776 28 N HA 0.453 5.193 4.740 -0.000 0.000 0.245 28 N C -0.900 174.657 175.510 0.078 0.000 1.121 28 N CA -0.343 52.777 53.050 0.117 0.000 0.852 28 N CB 1.437 39.968 38.487 0.074 0.000 1.142 28 N HN 0.533 nan 8.380 nan 0.000 0.514 29 V N 0.042 120.002 119.914 0.077 0.000 2.656 29 V HA 0.649 4.769 4.120 -0.000 0.000 0.307 29 V C 0.068 176.177 176.094 0.025 0.000 1.051 29 V CA -0.665 61.668 62.300 0.055 0.000 0.893 29 V CB 1.533 33.399 31.823 0.072 0.000 0.999 29 V HN 0.292 nan 8.190 nan 0.000 0.426 30 T N 4.614 119.174 114.554 0.010 0.000 2.794 30 T HA 0.467 4.817 4.350 -0.000 0.000 0.304 30 T C 0.707 175.390 174.700 -0.027 0.000 0.973 30 T CA 0.415 62.507 62.100 -0.012 0.000 0.972 30 T CB 0.392 69.255 68.868 -0.008 0.000 0.952 30 T HN 1.259 nan 8.240 nan 0.000 0.509 31 G N 3.623 112.384 108.800 -0.065 0.000 2.428 31 G HA2 0.437 4.396 3.960 -0.000 0.000 0.293 31 G HA3 0.437 4.396 3.960 -0.000 0.000 0.293 31 G C 0.403 175.244 174.900 -0.098 0.000 1.059 31 G CA -0.465 44.578 45.100 -0.095 0.000 1.194 31 G HN 0.693 nan 8.290 nan 0.000 0.435 32 V N 0.612 120.499 119.914 -0.044 0.000 3.345 32 V HA 0.775 4.895 4.120 -0.000 0.000 0.308 32 V C 0.395 176.488 176.094 -0.000 0.000 1.168 32 V CA -0.803 61.484 62.300 -0.022 0.000 1.024 32 V CB 1.720 33.540 31.823 -0.004 0.000 1.211 32 V HN 0.583 nan 8.190 nan 0.000 0.461 33 D N 0.146 120.556 120.400 0.017 0.000 2.430 33 D HA 0.292 4.931 4.640 -0.000 0.000 0.285 33 D C 1.102 177.418 176.300 0.027 0.000 1.210 33 D CA 0.326 54.345 54.000 0.033 0.000 1.080 33 D CB 0.100 40.925 40.800 0.043 0.000 1.134 33 D HN 0.431 nan 8.370 nan 0.000 0.562 34 S N -1.778 113.940 115.700 0.029 0.000 2.439 34 S HA 0.083 4.553 4.470 -0.000 0.000 0.224 34 S C 1.819 176.432 174.600 0.021 0.000 1.029 34 S CA 0.857 59.071 58.200 0.025 0.000 0.946 34 S CB -0.513 62.702 63.200 0.025 0.000 0.797 34 S HN 0.709 nan 8.310 nan 0.000 0.504 35 K N 1.241 121.654 120.400 0.021 0.000 2.589 35 K HA 0.517 4.837 4.320 -0.000 0.000 0.204 35 K C 1.367 177.976 176.600 0.017 0.000 1.029 35 K CA 0.655 56.953 56.287 0.018 0.000 1.177 35 K CB -1.598 30.913 32.500 0.018 0.000 0.902 35 K HN 0.574 nan 8.250 nan 0.000 0.501 36 G N 0.424 109.234 108.800 0.016 0.000 2.347 36 G HA2 -0.294 3.665 3.960 -0.000 0.000 0.247 36 G HA3 -0.294 3.665 3.960 -0.000 0.000 0.247 36 G C 0.290 175.198 174.900 0.013 0.000 1.037 36 G CA 0.032 45.140 45.100 0.014 0.000 0.622 36 G HN 0.667 nan 8.290 nan 0.000 0.521 37 N N 2.025 120.734 118.700 0.016 0.000 2.294 37 N HA 0.124 4.864 4.740 -0.000 0.000 0.263 37 N C 0.352 175.870 175.510 0.014 0.000 1.281 37 N CA 0.767 53.828 53.050 0.017 0.000 0.846 37 N CB 0.575 39.076 38.487 0.023 0.000 1.061 37 N HN 0.739 nan 8.380 nan 0.000 0.478 38 E N 1.276 121.481 120.200 0.009 0.000 2.373 38 E HA 0.029 4.379 4.350 -0.000 0.000 0.267 38 E C 0.165 176.766 176.600 0.001 0.000 1.032 38 E CA -0.359 56.040 56.400 -0.003 0.000 0.889 38 E CB 0.658 30.356 29.700 -0.003 0.000 0.984 38 E HN 0.360 nan 8.360 nan 0.000 0.425 39 L N 3.871 125.076 121.223 -0.030 0.000 2.758 39 L HA 0.370 4.710 4.340 -0.000 0.000 0.234 39 L C -0.768 176.031 176.870 -0.119 0.000 1.049 39 L CA 0.263 55.089 54.840 -0.024 0.000 0.908 39 L CB 0.500 42.556 42.059 -0.003 0.000 1.362 39 L HN 0.463 nan 8.230 nan 0.000 0.499 40 L N -1.514 119.578 121.223 -0.218 0.000 2.472 40 L HA 0.585 4.925 4.340 -0.000 0.000 0.260 40 L C -0.639 176.151 176.870 -0.133 0.000 0.963 40 L CA -0.050 54.644 54.840 -0.244 0.000 0.829 40 L CB 2.145 43.867 42.059 -0.561 0.000 1.348 40 L HN -0.125 nan 8.230 nan 0.000 0.408 41 S N 5.202 120.863 115.700 -0.066 0.000 2.112 41 S HA 0.548 5.018 4.470 -0.000 0.000 0.151 41 S C -2.607 171.994 174.600 0.001 0.000 1.723 41 S CA -0.990 57.194 58.200 -0.027 0.000 1.263 41 S CB 0.123 63.319 63.200 -0.007 0.000 1.194 41 S HN 0.507 nan 8.310 nan 0.000 0.419 42 P HA 0.114 nan 4.420 nan 0.000 0.271 42 P C -0.277 177.057 177.300 0.056 0.000 1.220 42 P CA -0.196 62.929 63.100 0.042 0.000 0.768 42 P CB 0.267 31.991 31.700 0.041 0.000 0.848 43 H N 3.185 122.243 119.070 -0.020 0.000 3.001 43 H HA -0.060 4.496 4.556 -0.000 0.000 0.334 43 H C 0.371 175.635 175.328 -0.107 0.000 1.034 43 H CA 0.293 56.304 56.048 -0.060 0.000 1.420 43 H CB 0.232 29.902 29.762 -0.152 0.000 1.405 43 H HN 0.438 nan 8.280 nan 0.000 0.593 44 Y N 2.227 122.479 120.300 -0.080 0.000 2.812 44 Y HA 0.199 4.749 4.550 -0.000 0.000 0.348 44 Y C -0.239 175.648 175.900 -0.021 0.000 1.274 44 Y CA -0.415 57.666 58.100 -0.032 0.000 1.489 44 Y CB 0.100 38.527 38.460 -0.055 0.000 1.348 44 Y HN 0.222 nan 8.280 nan 0.000 0.646 45 V N 2.893 122.798 119.914 -0.015 0.000 2.932 45 V HA 0.440 4.560 4.120 -0.000 0.000 0.307 45 V C -1.418 174.465 176.094 -0.352 0.000 1.147 45 V CA -0.806 61.309 62.300 -0.308 0.000 0.951 45 V CB 1.956 33.507 31.823 -0.454 0.000 1.031 45 V HN 1.025 nan 8.190 nan 0.000 0.426 46 E N 5.356 125.298 120.200 -0.431 0.000 2.171 46 E HA 0.563 4.912 4.350 -0.000 0.000 0.271 46 E C -1.759 174.488 176.600 -0.588 0.000 0.916 46 E CA -0.537 55.692 56.400 -0.285 0.000 0.774 46 E CB 2.140 31.788 29.700 -0.087 0.000 1.128 46 E HN 0.531 nan 8.360 nan 0.000 0.403 47 F N 1.691 121.550 119.950 -0.152 0.000 2.482 47 F HA 0.359 4.886 4.527 -0.000 0.000 0.331 47 F C -2.293 173.422 175.800 -0.142 0.000 1.115 47 F CA -2.870 54.936 58.000 -0.323 0.000 0.955 47 F CB 1.882 40.380 39.000 -0.836 0.000 1.136 47 F HN 0.237 nan 8.300 nan 0.000 0.452 48 P HA 0.233 nan 4.420 nan 0.000 0.276 48 P C -0.731 176.632 177.300 0.106 0.000 1.243 48 P CA -0.062 63.113 63.100 0.125 0.000 0.768 48 P CB 0.478 32.236 31.700 0.096 0.000 0.856 49 I N -1.652 118.966 120.570 0.080 0.000 2.509 49 I HA 0.813 4.983 4.170 -0.000 0.000 0.293 49 I C -0.129 175.987 176.117 -0.001 0.000 1.020 49 I CA -1.455 59.856 61.300 0.019 0.000 1.088 49 I CB 1.992 39.941 38.000 -0.084 0.000 1.267 49 I HN 0.051 nan 8.210 nan 0.000 0.430 50 K N 4.963 125.352 120.400 -0.017 0.000 2.174 50 K HA 0.640 4.959 4.320 -0.000 0.000 0.275 50 K C -2.961 173.603 176.600 -0.060 0.000 1.015 50 K CA -1.702 54.576 56.287 -0.016 0.000 0.933 50 K CB -0.120 32.378 32.500 -0.003 0.000 1.025 50 K HN 0.595 nan 8.250 nan 0.000 0.463 51 P HA 0.317 nan 4.420 nan 0.000 0.276 51 P C 0.885 178.165 177.300 -0.033 0.000 1.253 51 P CA 1.320 64.403 63.100 -0.027 0.000 0.766 51 P CB 1.118 32.833 31.700 0.026 0.000 0.845 52 G N 1.934 110.700 108.800 -0.056 0.000 2.391 52 G HA2 -0.190 3.770 3.960 -0.000 0.000 0.204 52 G HA3 -0.190 3.770 3.960 -0.000 0.000 0.204 52 G C 0.460 175.316 174.900 -0.074 0.000 1.012 52 G CA 0.152 45.227 45.100 -0.043 0.000 0.651 52 G HN 0.692 nan 8.290 nan 0.000 0.494 53 T N -0.025 114.465 114.554 -0.107 0.000 2.701 53 T HA 0.520 4.870 4.350 -0.000 0.000 0.303 53 T C 0.201 174.782 174.700 -0.199 0.000 1.030 53 T CA 0.906 62.928 62.100 -0.129 0.000 1.010 53 T CB 1.425 70.220 68.868 -0.122 0.000 1.007 53 T HN 0.435 nan 8.240 nan 0.000 0.532 54 T N 1.451 115.879 114.554 -0.209 0.000 2.797 54 T HA 0.510 4.860 4.350 -0.000 0.000 0.279 54 T C -0.722 173.755 174.700 -0.372 0.000 0.991 54 T CA -0.611 61.321 62.100 -0.280 0.000 0.979 54 T CB 1.032 69.800 68.868 -0.166 0.000 0.943 54 T HN 0.451 nan 8.240 nan 0.000 0.444 55 L N 4.575 125.405 121.223 -0.655 0.000 2.297 55 L HA 0.374 4.714 4.340 -0.000 0.000 0.277 55 L C 0.915 177.558 176.870 -0.378 0.000 1.040 55 L CA -0.199 54.279 54.840 -0.605 0.000 0.867 55 L CB 0.498 42.004 42.059 -0.922 0.000 1.244 55 L HN 0.855 nan 8.230 nan 0.000 0.433 56 T N -1.050 113.390 114.554 -0.189 0.000 2.847 56 T HA 0.212 4.561 4.350 -0.000 0.000 0.279 56 T C 1.217 175.903 174.700 -0.023 0.000 0.984 56 T CA -0.561 61.491 62.100 -0.080 0.000 0.988 56 T CB 1.068 69.891 68.868 -0.075 0.000 1.040 56 T HN 0.524 nan 8.240 nan 0.000 0.528 57 K N 0.197 120.606 120.400 0.015 0.000 2.103 57 K HA -0.224 4.095 4.320 -0.000 0.000 0.207 57 K C 2.164 178.775 176.600 0.019 0.000 1.048 57 K CA 1.894 58.204 56.287 0.038 0.000 0.930 57 K CB -0.212 32.311 32.500 0.038 0.000 0.716 57 K HN 0.852 nan 8.250 nan 0.000 0.444 58 E N 0.459 120.651 120.200 -0.013 0.000 2.038 58 E HA -0.232 4.118 4.350 -0.000 0.000 0.195 58 E C 1.922 178.496 176.600 -0.044 0.000 1.000 58 E CA 1.212 57.593 56.400 -0.032 0.000 0.803 58 E CB 0.089 29.750 29.700 -0.065 0.000 0.750 58 E HN 0.062 nan 8.360 nan 0.000 0.448 59 K N 0.572 120.921 120.400 -0.085 0.000 2.147 59 K HA -0.110 4.209 4.320 -0.000 0.000 0.205 59 K C 2.113 178.689 176.600 -0.041 0.000 1.049 59 K CA 0.544 56.748 56.287 -0.139 0.000 0.936 59 K CB -0.291 32.104 32.500 -0.175 0.000 0.722 59 K HN 0.279 nan 8.250 nan 0.000 0.446 60 I N 1.339 121.946 120.570 0.062 0.000 2.163 60 I HA -0.251 3.919 4.170 -0.000 0.000 0.243 60 I C 1.927 178.135 176.117 0.152 0.000 1.085 60 I CA 1.467 62.863 61.300 0.160 0.000 1.347 60 I CB -0.930 37.152 38.000 0.137 0.000 1.044 60 I HN 0.250 nan 8.210 nan 0.000 0.408 61 E N -0.447 119.812 120.200 0.099 0.000 2.153 61 E HA -0.267 4.082 4.350 -0.000 0.000 0.194 61 E C 2.145 178.809 176.600 0.107 0.000 0.988 61 E CA 1.041 57.499 56.400 0.097 0.000 0.811 61 E CB -0.312 29.429 29.700 0.069 0.000 0.746 61 E HN 0.490 nan 8.360 nan 0.000 0.466 62 Y N -0.226 120.021 120.300 -0.087 0.000 2.274 62 Y HA -0.257 4.293 4.550 -0.000 0.000 0.290 62 Y C 1.434 177.322 175.900 -0.020 0.000 1.145 62 Y CA 1.352 59.366 58.100 -0.143 0.000 1.203 62 Y CB -0.060 38.207 38.460 -0.321 0.000 0.984 62 Y HN 0.053 nan 8.280 nan 0.000 0.533 63 Y N -1.525 118.762 120.300 -0.022 0.000 2.420 63 Y HA -0.036 4.514 4.550 -0.000 0.000 0.292 63 Y C 2.481 178.350 175.900 -0.052 0.000 1.119 63 Y CA 0.746 58.652 58.100 -0.324 0.000 1.229 63 Y CB -0.710 37.478 38.460 -0.452 0.000 1.026 63 Y HN -0.038 nan 8.280 nan 0.000 0.554 64 V N -0.300 119.736 119.914 0.204 0.000 2.453 64 V HA -0.165 3.954 4.120 -0.000 0.000 0.247 64 V C 2.185 178.394 176.094 0.191 0.000 1.048 64 V CA 1.531 63.951 62.300 0.200 0.000 1.049 64 V CB -0.252 31.660 31.823 0.147 0.000 0.672 64 V HN 0.298 nan 8.190 nan 0.000 0.457 65 E N -0.886 119.400 120.200 0.144 0.000 2.028 65 E HA -0.268 4.082 4.350 -0.000 0.000 0.191 65 E C 1.985 178.700 176.600 0.192 0.000 0.988 65 E CA 1.532 58.000 56.400 0.112 0.000 0.799 65 E CB -0.352 29.366 29.700 0.030 0.000 0.755 65 E HN 0.750 nan 8.360 nan 0.000 0.447 66 W N 0.970 122.231 121.300 -0.064 0.000 2.296 66 W HA -0.321 4.339 4.660 -0.000 0.000 0.296 66 W C 2.259 178.921 176.519 0.239 0.000 1.220 66 W CA 1.473 58.821 57.345 0.004 0.000 1.223 66 W CB 0.127 29.510 29.460 -0.128 0.000 1.139 66 W HN 0.138 nan 8.180 nan 0.000 0.534 67 A N -1.283 121.873 122.820 0.561 0.000 1.997 67 A HA 0.006 4.326 4.320 -0.000 0.000 0.212 67 A C 1.727 179.461 177.584 0.249 0.000 1.178 67 A CA 0.655 52.928 52.037 0.394 0.000 0.698 67 A CB -0.675 18.549 19.000 0.372 0.000 0.842 67 A HN 0.258 nan 8.150 nan 0.000 0.458 68 L N -0.249 121.101 121.223 0.212 0.000 2.093 68 L HA -0.130 4.209 4.340 -0.000 0.000 0.208 68 L C 1.686 178.669 176.870 0.188 0.000 1.085 68 L CA 1.126 56.052 54.840 0.143 0.000 0.755 68 L CB -0.388 41.732 42.059 0.102 0.000 0.904 68 L HN 0.256 nan 8.230 nan 0.000 0.435 69 D N 0.222 120.754 120.400 0.220 0.000 2.219 69 D HA -0.104 4.536 4.640 -0.000 0.000 0.205 69 D C 2.193 178.733 176.300 0.400 0.000 0.970 69 D CA 1.301 55.454 54.000 0.256 0.000 0.851 69 D CB 0.110 41.018 40.800 0.180 0.000 0.943 69 D HN 0.305 nan 8.370 nan 0.000 0.488 70 A N 0.002 123.020 122.820 0.330 0.000 2.121 70 A HA -0.067 4.252 4.320 -0.000 0.000 0.218 70 A C 2.145 179.827 177.584 0.163 0.000 1.154 70 A CA 1.428 53.613 52.037 0.246 0.000 0.679 70 A CB -0.134 18.976 19.000 0.183 0.000 0.795 70 A HN 0.181 nan 8.150 nan 0.000 0.458 71 T N -1.425 113.230 114.554 0.168 0.000 3.056 71 T HA 0.464 4.814 4.350 -0.000 0.000 0.241 71 T C 0.803 175.602 174.700 0.165 0.000 1.006 71 T CA 0.720 62.897 62.100 0.129 0.000 1.115 71 T CB 0.301 69.228 68.868 0.099 0.000 0.939 71 T HN 0.492 nan 8.240 nan 0.000 0.462 72 A N 1.209 124.160 122.820 0.217 0.000 2.893 72 A HA 0.563 4.883 4.320 -0.000 0.000 0.333 72 A C -0.974 176.785 177.584 0.291 0.000 1.152 72 A CA -0.607 51.599 52.037 0.283 0.000 0.782 72 A CB -0.410 nan 19.000 nan 0.000 1.108 72 A HN 0.379 nan 8.150 nan 0.000 0.469 73 Y N 2.886 123.262 120.300 0.127 0.000 2.804 73 Y HA 0.056 4.605 4.550 -0.000 0.000 0.338 73 Y C 1.067 177.009 175.900 0.069 0.000 1.252 73 Y CA 1.203 59.361 58.100 0.095 0.000 1.576 73 Y CB 0.332 38.832 38.460 0.066 0.000 1.223 73 Y HN 0.772 nan 8.280 nan 0.000 0.536 74 K N 1.692 121.767 120.400 -0.540 0.000 3.529 74 K HA -0.321 3.999 4.320 -0.000 0.000 0.313 74 K C 0.128 176.620 176.600 -0.180 0.000 1.316 74 K CA 1.464 57.491 56.287 -0.433 0.000 0.988 74 K CB -1.171 31.018 32.500 -0.519 0.000 1.252 74 K HN 0.897 nan 8.250 nan 0.000 0.438 75 E N -0.219 119.925 120.200 -0.092 0.000 2.283 75 E HA 0.417 4.767 4.350 -0.000 0.000 0.267 75 E C -0.411 176.162 176.600 -0.045 0.000 1.045 75 E CA -0.484 55.792 56.400 -0.207 0.000 0.884 75 E CB 0.516 30.024 29.700 -0.320 0.000 1.106 75 E HN 0.008 nan 8.360 nan 0.000 0.408 76 F N -2.163 117.777 119.950 -0.017 0.000 2.106 76 F HA -0.142 4.385 4.527 -0.000 0.000 0.455 76 F C 0.219 176.010 175.800 -0.015 0.000 1.234 76 F CA 1.347 59.343 58.000 -0.006 0.000 1.451 76 F CB -1.168 37.839 39.000 0.012 0.000 2.694 76 F HN 0.747 nan 8.300 nan 0.000 0.680 77 R N 0.356 120.981 120.500 0.209 0.000 2.680 77 R HA 0.877 5.216 4.340 -0.000 0.000 0.269 77 R C -1.176 175.185 176.300 0.103 0.000 1.026 77 R CA -0.658 55.507 56.100 0.109 0.000 0.889 77 R CB 0.909 31.243 30.300 0.057 0.000 1.241 77 R HN 1.766 nan 8.270 nan 0.000 0.463 78 V N 0.734 120.692 119.914 0.074 0.000 2.649 78 V HA 0.647 4.767 4.120 -0.000 0.000 0.292 78 V C 0.815 176.940 176.094 0.053 0.000 1.055 78 V CA -0.225 62.113 62.300 0.063 0.000 1.023 78 V CB 1.074 32.934 31.823 0.061 0.000 0.992 78 V HN 0.696 nan 8.190 nan 0.000 0.480 79 V N 2.345 122.288 119.914 0.049 0.000 2.988 79 V HA 0.306 4.426 4.120 -0.000 0.000 0.223 79 V C 0.628 176.745 176.094 0.038 0.000 1.144 79 V CA 0.671 62.996 62.300 0.041 0.000 1.242 79 V CB 0.034 31.882 31.823 0.041 0.000 1.073 79 V HN 0.989 nan 8.190 nan 0.000 0.508 80 E N 0.374 120.596 120.200 0.037 0.000 2.182 80 E HA 0.316 4.666 4.350 -0.000 0.000 0.258 80 E C 0.430 177.054 176.600 0.040 0.000 0.879 80 E CA -0.235 56.186 56.400 0.036 0.000 0.754 80 E CB 1.117 30.836 29.700 0.031 0.000 1.162 80 E HN 0.100 nan 8.360 nan 0.000 0.419 81 L N 2.940 124.191 121.223 0.046 0.000 1.971 81 L HA -0.035 4.305 4.340 -0.000 0.000 0.215 81 L C 0.107 177.006 176.870 0.049 0.000 1.072 81 L CA 2.338 57.211 54.840 0.054 0.000 0.758 81 L CB -0.477 41.621 42.059 0.064 0.000 0.889 81 L HN 0.860 nan 8.230 nan 0.000 0.433 82 D N -3.614 116.813 120.400 0.046 0.000 4.921 82 D HA -0.072 4.568 4.640 -0.000 0.000 0.159 82 D C -2.006 174.319 176.300 0.043 0.000 1.303 82 D CA -0.372 53.652 54.000 0.040 0.000 1.663 82 D CB -0.166 40.657 40.800 0.039 0.000 4.804 82 D HN -0.086 nan 8.370 nan 0.000 0.708 83 P HA -0.111 nan 4.420 nan 0.000 0.218 83 P C 0.106 177.428 177.300 0.038 0.000 1.152 83 P CA 1.101 64.222 63.100 0.035 0.000 0.857 83 P CB 0.152 31.868 31.700 0.027 0.000 0.787 84 S N 0.233 115.954 115.700 0.036 0.000 2.429 84 S HA 0.319 4.789 4.470 -0.000 0.000 0.292 84 S C 0.674 175.304 174.600 0.049 0.000 1.183 84 S CA -0.230 57.991 58.200 0.035 0.000 1.088 84 S CB 0.041 63.258 63.200 0.029 0.000 1.018 84 S HN 0.162 nan 8.310 nan 0.000 0.511 85 A N 4.317 127.169 122.820 0.054 0.000 3.037 85 A HA 0.176 4.495 4.320 -0.000 0.000 0.272 85 A C 0.755 178.385 177.584 0.075 0.000 1.723 85 A CA -0.529 51.555 52.037 0.078 0.000 1.413 85 A CB -0.184 18.867 19.000 0.085 0.000 1.112 85 A HN 0.490 nan 8.150 nan 0.000 0.606 86 K N 1.291 121.736 120.400 0.074 0.000 3.322 86 K HA 0.093 4.412 4.320 -0.000 0.000 0.291 86 K C -0.202 176.457 176.600 0.099 0.000 1.131 86 K CA 0.344 56.672 56.287 0.068 0.000 1.185 86 K CB -0.611 31.921 32.500 0.053 0.000 1.338 86 K HN 0.705 nan 8.250 nan 0.000 0.380 87 I N 1.426 122.076 120.570 0.133 0.000 2.448 87 I HA 0.045 4.215 4.170 -0.000 0.000 0.284 87 I C -0.568 175.695 176.117 0.243 0.000 1.135 87 I CA -0.274 61.146 61.300 0.200 0.000 1.207 87 I CB 0.118 38.276 38.000 0.263 0.000 1.548 87 I HN 0.125 nan 8.210 nan 0.000 0.543 88 E N 3.859 124.159 120.200 0.167 0.000 2.212 88 E HA 0.545 4.895 4.350 -0.000 0.000 0.270 88 E C -1.203 175.461 176.600 0.106 0.000 0.956 88 E CA -0.866 55.616 56.400 0.137 0.000 0.825 88 E CB 3.147 32.866 29.700 0.031 0.000 1.167 88 E HN 0.194 nan 8.360 nan 0.000 0.400 89 V N 1.517 121.483 119.914 0.087 0.000 2.656 89 V HA 0.516 4.636 4.120 -0.000 0.000 0.307 89 V C -1.269 174.825 176.094 -0.001 0.000 1.051 89 V CA -0.130 62.120 62.300 -0.084 0.000 0.893 89 V CB 2.168 33.739 31.823 -0.419 0.000 0.999 89 V HN 0.760 nan 8.190 nan 0.000 0.426 90 T N 6.978 121.521 114.554 -0.017 0.000 2.861 90 T HA 0.799 5.149 4.350 -0.000 0.000 0.287 90 T C -1.331 173.427 174.700 0.095 0.000 1.003 90 T CA -0.193 61.892 62.100 -0.025 0.000 0.977 90 T CB 1.387 70.213 68.868 -0.070 0.000 0.996 90 T HN 0.863 nan 8.240 nan 0.000 0.448 91 Y N -0.059 120.201 120.300 -0.066 0.000 2.840 91 Y HA 0.754 5.304 4.550 -0.000 0.000 0.324 91 Y C -1.731 174.179 175.900 0.018 0.000 1.378 91 Y CA -2.010 56.081 58.100 -0.015 0.000 1.077 91 Y CB 0.902 39.346 38.460 -0.027 0.000 1.361 91 Y HN 0.601 nan 8.280 nan 0.000 0.459 92 Y N 1.679 122.048 120.300 0.115 0.000 2.331 92 Y HA 0.418 4.967 4.550 -0.001 0.000 0.338 92 Y C -0.691 175.260 175.900 0.085 0.000 0.992 92 Y CA -1.034 57.073 58.100 0.010 0.000 1.121 92 Y CB 1.123 39.608 38.460 0.042 0.000 1.184 92 Y HN 0.731 nan 8.280 nan 0.000 0.469 93 D N 6.137 126.107 120.400 -0.717 0.000 2.380 93 D HA 0.082 4.722 4.640 -0.000 0.000 0.230 93 D C 0.507 176.510 176.300 -0.496 0.000 1.154 93 D CA -0.219 53.495 54.000 -0.476 0.000 0.859 93 D CB 1.074 41.596 40.800 -0.464 0.000 1.045 93 D HN 0.839 nan 8.370 nan 0.000 0.495 94 K N 2.372 122.799 120.400 0.044 0.000 2.442 94 K HA -0.106 4.213 4.320 -0.000 0.000 0.198 94 K C 0.668 177.328 176.600 0.100 0.000 1.042 94 K CA 0.873 57.273 56.287 0.189 0.000 0.958 94 K CB 0.253 32.922 32.500 0.280 0.000 0.766 94 K HN 0.105 nan 8.250 nan 0.000 0.474 95 N N 0.881 119.619 118.700 0.064 0.000 2.322 95 N HA -0.001 4.739 4.740 -0.000 0.000 0.186 95 N C 1.209 176.709 175.510 -0.015 0.000 1.037 95 N CA 0.631 53.709 53.050 0.048 0.000 0.869 95 N CB 0.033 38.573 38.487 0.089 0.000 1.036 95 N HN -0.002 nan 8.380 nan 0.000 0.439 96 K N 1.116 121.469 120.400 -0.078 0.000 2.280 96 K HA -0.003 4.317 4.320 -0.000 0.000 0.202 96 K C 0.063 176.596 176.600 -0.113 0.000 1.047 96 K CA 0.473 56.697 56.287 -0.105 0.000 0.942 96 K CB -0.034 32.368 32.500 -0.163 0.000 0.739 96 K HN 0.241 nan 8.250 nan 0.000 0.457 97 K N 0.403 120.709 120.400 -0.158 0.000 3.230 97 K HA -0.201 4.118 4.320 -0.000 0.000 0.285 97 K C -0.126 176.408 176.600 -0.111 0.000 1.196 97 K CA 1.125 57.377 56.287 -0.058 0.000 0.838 97 K CB -0.829 31.702 32.500 0.052 0.000 1.262 97 K HN 0.436 nan 8.250 nan 0.000 0.492 98 K N -0.777 119.387 120.400 -0.393 0.000 2.399 98 K HA 0.490 4.810 4.320 -0.000 0.000 0.260 98 K C -1.140 175.152 176.600 -0.514 0.000 1.049 98 K CA -1.105 55.015 56.287 -0.278 0.000 0.890 98 K CB 1.615 34.019 32.500 -0.160 0.000 1.430 98 K HN -0.026 nan 8.250 nan 0.000 0.459 99 E N 0.949 121.002 120.200 -0.245 0.000 2.174 99 E HA 0.136 4.486 4.350 -0.000 0.000 0.282 99 E C -1.046 175.336 176.600 -0.364 0.000 0.992 99 E CA -0.491 55.752 56.400 -0.261 0.000 0.803 99 E CB 1.210 30.879 29.700 -0.051 0.000 1.090 99 E HN 0.270 nan 8.360 nan 0.000 0.396 100 E N 1.954 121.782 120.200 -0.619 0.000 2.191 100 E HA 0.272 4.622 4.350 -0.000 0.000 0.278 100 E C -0.873 175.331 176.600 -0.661 0.000 0.972 100 E CA -0.382 55.608 56.400 -0.684 0.000 0.804 100 E CB 1.955 31.111 29.700 -0.907 0.000 1.110 100 E HN 0.318 nan 8.360 nan 0.000 0.394 101 T N 3.693 118.028 114.554 -0.365 0.000 3.155 101 T HA 0.237 4.587 4.350 -0.000 0.000 0.384 101 T C 0.241 174.847 174.700 -0.156 0.000 1.351 101 T CA -0.576 61.392 62.100 -0.221 0.000 1.198 101 T CB 0.437 69.213 68.868 -0.154 0.000 1.106 101 T HN 0.073 nan 8.240 nan 0.000 0.564 102 K N 1.653 122.008 120.400 -0.076 0.000 2.187 102 K HA 0.507 4.826 4.320 -0.000 0.000 0.247 102 K C 0.338 176.830 176.600 -0.180 0.000 1.019 102 K CA -0.359 55.852 56.287 -0.126 0.000 0.893 102 K CB 0.545 33.061 32.500 0.026 0.000 1.025 102 K HN 0.505 nan 8.250 nan 0.000 0.500 103 S N 1.023 116.423 115.700 -0.501 0.000 2.563 103 S HA 0.520 4.990 4.470 -0.000 0.000 0.279 103 S C -1.646 172.546 174.600 -0.680 0.000 1.155 103 S CA -0.880 57.117 58.200 -0.339 0.000 0.928 103 S CB 0.308 63.395 63.200 -0.188 0.000 1.107 103 S HN 0.378 nan 8.310 nan 0.000 0.462 104 F N 2.556 122.335 119.950 -0.286 0.000 2.618 104 F HA 0.803 5.330 4.527 -0.000 0.000 0.332 104 F C -2.449 173.211 175.800 -0.232 0.000 1.061 104 F CA -2.256 55.452 58.000 -0.487 0.000 0.974 104 F CB 1.387 39.494 39.000 -1.488 0.000 1.310 104 F HN 0.317 nan 8.300 nan 0.000 0.491 105 P HA 0.368 nan 4.420 nan 0.000 0.296 105 P C -1.013 176.442 177.300 0.258 0.000 1.310 105 P CA -0.437 62.746 63.100 0.139 0.000 0.900 105 P CB 1.262 33.026 31.700 0.107 0.000 1.111 106 I N 2.881 123.571 120.570 0.199 0.000 2.291 106 I HA 0.291 4.461 4.170 -0.000 0.000 0.292 106 I C 0.646 176.848 176.117 0.141 0.000 1.064 106 I CA 0.384 61.801 61.300 0.195 0.000 1.269 106 I CB -0.487 37.601 38.000 0.148 0.000 1.418 106 I HN 0.447 nan 8.210 nan 0.000 0.485 107 T N 0.481 115.119 114.554 0.140 0.000 2.843 107 T HA 0.483 4.833 4.350 -0.000 0.000 0.302 107 T C 0.840 175.577 174.700 0.063 0.000 1.232 107 T CA -0.100 62.056 62.100 0.094 0.000 1.009 107 T CB 1.899 70.827 68.868 0.099 0.000 1.254 107 T HN 0.432 nan 8.240 nan 0.000 0.504 108 E N 0.070 120.295 120.200 0.041 0.000 2.160 108 E HA -0.005 4.345 4.350 -0.000 0.000 0.195 108 E C 2.237 178.845 176.600 0.013 0.000 0.991 108 E CA 2.256 58.668 56.400 0.019 0.000 0.810 108 E CB -1.373 28.335 29.700 0.014 0.000 0.742 108 E HN 1.041 nan 8.360 nan 0.000 0.466 109 K N -0.310 120.109 120.400 0.032 0.000 2.243 109 K HA 0.430 4.750 4.320 -0.000 0.000 0.201 109 K C 2.045 178.665 176.600 0.033 0.000 1.051 109 K CA 1.527 57.833 56.287 0.031 0.000 0.970 109 K CB -1.021 31.508 32.500 0.047 0.000 0.755 109 K HN 1.616 nan 8.250 nan 0.000 0.465 110 G N -0.524 108.312 108.800 0.060 0.000 2.601 110 G HA2 0.023 3.982 3.960 -0.000 0.000 0.252 110 G HA3 0.023 3.982 3.960 -0.000 0.000 0.252 110 G C 0.035 175.043 174.900 0.181 0.000 1.294 110 G CA 0.379 45.507 45.100 0.046 0.000 0.912 110 G HN 1.866 nan 8.290 nan 0.000 0.574 111 F N -3.183 116.768 119.950 0.001 0.000 2.665 111 F HA 0.683 5.210 4.527 -0.000 0.000 0.308 111 F C -0.331 175.429 175.800 -0.067 0.000 1.112 111 F CA -0.817 57.195 58.000 0.021 0.000 0.972 111 F CB 1.186 40.262 39.000 0.126 0.000 1.295 111 F HN 1.098 nan 8.300 nan 0.000 0.440 112 V N 3.486 123.471 119.914 0.117 0.000 2.614 112 V HA 0.487 4.606 4.120 -0.000 0.000 0.291 112 V C -0.385 175.717 176.094 0.014 0.000 1.049 112 V CA -0.388 61.902 62.300 -0.016 0.000 1.038 112 V CB 1.324 33.172 31.823 0.042 0.000 0.980 112 V HN 0.790 nan 8.190 nan 0.000 0.481 113 V N 10.703 130.507 119.914 -0.183 0.000 2.446 113 V HA 0.199 4.319 4.120 -0.000 0.000 0.276 113 V C -1.498 174.571 176.094 -0.043 0.000 1.030 113 V CA -0.916 61.232 62.300 -0.253 0.000 1.033 113 V CB 0.476 32.054 31.823 -0.408 0.000 0.993 113 V HN 0.914 nan 8.190 nan 0.000 0.477 114 P HA 0.050 nan 4.420 nan 0.000 0.272 114 P C 0.282 177.670 177.300 0.147 0.000 1.254 114 P CA -0.056 63.157 63.100 0.187 0.000 0.795 114 P CB 1.214 33.116 31.700 0.336 0.000 1.022 115 D N -0.518 119.950 120.400 0.112 0.000 2.191 115 D HA -0.045 4.595 4.640 -0.000 0.000 0.221 115 D C 1.395 177.732 176.300 0.062 0.000 1.006 115 D CA 1.010 55.055 54.000 0.074 0.000 0.910 115 D CB -0.512 40.317 40.800 0.048 0.000 1.031 115 D HN 0.423 nan 8.370 nan 0.000 0.447 116 L N -0.543 120.693 121.223 0.020 0.000 5.081 116 L HA -0.330 4.010 4.340 -0.000 0.000 0.423 116 L C 1.784 178.623 176.870 -0.051 0.000 1.019 116 L CA 0.693 55.489 54.840 -0.074 0.000 1.223 116 L CB -2.079 39.837 42.059 -0.238 0.000 1.940 116 L HN 0.215 nan 8.230 nan 0.000 0.675 117 S N -0.231 115.455 115.700 -0.022 0.000 2.399 117 S HA -0.167 4.303 4.470 -0.000 0.000 0.231 117 S C 1.484 176.040 174.600 -0.074 0.000 1.022 117 S CA 1.271 59.458 58.200 -0.022 0.000 0.983 117 S CB -0.141 63.055 63.200 -0.007 0.000 0.803 117 S HN 0.580 nan 8.310 nan 0.000 0.480 118 E N 1.355 121.463 120.200 -0.153 0.000 2.187 118 E HA -0.199 4.151 4.350 -0.000 0.000 0.199 118 E C 1.694 177.991 176.600 -0.505 0.000 1.004 118 E CA 1.685 57.876 56.400 -0.350 0.000 0.813 118 E CB -0.407 29.000 29.700 -0.488 0.000 0.736 118 E HN 0.835 nan 8.360 nan 0.000 0.468 119 H N -1.519 117.539 119.070 -0.021 0.000 2.521 119 H HA 0.351 4.907 4.556 -0.000 0.000 0.267 119 H C 0.887 176.242 175.328 0.045 0.000 0.963 119 H CA -0.151 55.920 56.048 0.039 0.000 1.175 119 H CB 1.373 31.184 29.762 0.083 0.000 1.450 119 H HN 0.017 nan 8.280 nan 0.000 0.472 120 I N 2.218 122.846 120.570 0.097 0.000 2.498 120 I HA 0.111 4.281 4.170 -0.000 0.000 0.290 120 I C 1.146 177.288 176.117 0.041 0.000 1.032 120 I CA -0.470 60.873 61.300 0.072 0.000 1.073 120 I CB 2.234 40.277 38.000 0.071 0.000 1.251 120 I HN -0.061 nan 8.210 nan 0.000 0.426 121 K N 5.486 125.921 120.400 0.059 0.000 2.103 121 K HA -0.051 4.269 4.320 -0.000 0.000 0.204 121 K C 0.089 176.736 176.600 0.078 0.000 1.052 121 K CA 1.359 57.681 56.287 0.058 0.000 0.945 121 K CB 0.126 32.661 32.500 0.058 0.000 0.722 121 K HN 0.774 nan 8.250 nan 0.000 0.443 122 N N 0.912 119.669 118.700 0.095 0.000 2.726 122 N HA 0.215 4.955 4.740 -0.000 0.000 0.253 122 N C -3.027 172.569 175.510 0.144 0.000 1.530 122 N CA -1.723 51.416 53.050 0.149 0.000 0.772 122 N CB 1.129 39.718 38.487 0.171 0.000 1.220 122 N HN -0.027 nan 8.380 nan 0.000 0.508 123 P HA 0.283 nan 4.420 nan 0.000 0.275 123 P C 0.163 177.237 177.300 -0.377 0.000 1.227 123 P CA 0.052 63.057 63.100 -0.158 0.000 0.781 123 P CB 1.333 32.855 31.700 -0.296 0.000 0.906 124 G N 2.264 110.757 108.800 -0.511 0.000 2.415 124 G HA2 0.433 4.392 3.960 -0.000 0.000 0.317 124 G HA3 0.433 4.392 3.960 -0.000 0.000 0.317 124 G C -0.673 173.832 174.900 -0.658 0.000 1.152 124 G CA -0.482 44.020 45.100 -0.998 0.000 0.956 124 G HN 0.264 nan 8.290 nan 0.000 0.458 125 F N 2.044 121.760 119.950 -0.390 0.000 2.679 125 F HA 0.119 4.646 4.527 -0.000 0.000 0.351 125 F C 1.112 176.861 175.800 -0.084 0.000 1.279 125 F CA -0.655 57.265 58.000 -0.133 0.000 1.227 125 F CB -0.488 38.469 39.000 -0.071 0.000 1.623 125 F HN 0.397 nan 8.300 nan 0.000 0.666 126 N N 2.306 121.013 118.700 0.013 0.000 2.412 126 N HA 0.185 4.924 4.740 -0.000 0.000 0.254 126 N C -0.872 174.703 175.510 0.108 0.000 1.232 126 N CA -0.333 52.748 53.050 0.052 0.000 0.880 126 N CB 0.666 39.163 38.487 0.017 0.000 1.076 126 N HN 0.263 nan 8.380 nan 0.000 0.458 127 L N 4.091 125.384 121.223 0.117 0.000 2.372 127 L HA 0.523 4.862 4.340 -0.000 0.000 0.273 127 L C -1.483 175.447 176.870 0.100 0.000 0.989 127 L CA -0.456 54.460 54.840 0.126 0.000 0.841 127 L CB 0.703 42.857 42.059 0.157 0.000 1.225 127 L HN 0.535 nan 8.230 nan 0.000 0.414 128 I N 5.403 126.019 120.570 0.076 0.000 2.521 128 I HA 0.463 4.633 4.170 -0.000 0.000 0.277 128 I C -0.519 175.628 176.117 0.050 0.000 1.054 128 I CA -0.202 61.131 61.300 0.056 0.000 1.117 128 I CB 1.628 39.649 38.000 0.034 0.000 1.217 128 I HN 0.679 nan 8.210 nan 0.000 0.469 129 T N 1.077 115.664 114.554 0.054 0.000 2.864 129 T HA 0.514 4.863 4.350 -0.000 0.000 0.299 129 T C -0.703 174.020 174.700 0.038 0.000 1.166 129 T CA -1.199 60.928 62.100 0.045 0.000 1.007 129 T CB 2.237 71.138 68.868 0.054 0.000 1.219 129 T HN 0.255 nan 8.240 nan 0.000 0.506 130 K N 0.833 121.250 120.400 0.029 0.000 2.234 130 K HA 0.637 4.956 4.320 -0.000 0.000 0.282 130 K C -0.849 175.766 176.600 0.026 0.000 1.039 130 K CA -0.835 55.464 56.287 0.020 0.000 0.928 130 K CB 1.919 34.427 32.500 0.014 0.000 1.039 130 K HN 0.458 nan 8.250 nan 0.000 0.470 131 V N 3.445 123.372 119.914 0.021 0.000 2.604 131 V HA 0.256 4.375 4.120 -0.000 0.000 0.305 131 V C -0.729 175.376 176.094 0.018 0.000 1.043 131 V CA -0.859 61.458 62.300 0.028 0.000 0.888 131 V CB 1.996 33.843 31.823 0.039 0.000 0.995 131 V HN 0.486 nan 8.190 nan 0.000 0.429 132 V N 8.276 128.206 119.914 0.026 0.000 2.405 132 V HA 0.319 4.438 4.120 -0.000 0.000 0.264 132 V C 0.313 176.429 176.094 0.037 0.000 1.048 132 V CA 0.066 62.383 62.300 0.027 0.000 0.966 132 V CB 0.251 32.093 31.823 0.031 0.000 1.015 132 V HN 0.737 nan 8.190 nan 0.000 0.477 133 I N 1.140 121.732 120.570 0.037 0.000 2.750 133 I HA 0.690 4.860 4.170 -0.000 0.000 0.308 133 I C 0.571 176.765 176.117 0.129 0.000 1.016 133 I CA -0.503 60.842 61.300 0.074 0.000 1.098 133 I CB 2.036 40.056 38.000 0.034 0.000 1.279 133 I HN 0.208 nan 8.210 nan 0.000 0.454 134 E N 1.888 122.189 120.200 0.168 0.000 2.453 134 E HA 0.085 4.435 4.350 -0.000 0.000 0.211 134 E C -0.586 176.129 176.600 0.192 0.000 0.897 134 E CA 0.413 56.906 56.400 0.154 0.000 1.063 134 E CB 0.484 30.235 29.700 0.084 0.000 1.080 134 E HN 0.746 nan 8.360 nan 0.000 0.512 135 K N 0.736 121.282 120.400 0.243 0.000 5.176 135 K HA -0.105 4.214 4.320 -0.000 0.000 0.792 135 K C -1.077 175.471 176.600 -0.086 0.000 2.280 135 K CA 0.192 56.467 56.287 -0.021 0.000 1.717 135 K CB -0.604 31.743 32.500 -0.254 0.000 2.930 135 K HN -0.144 nan 8.250 nan 0.000 0.145 136 K N 0.000 120.318 120.400 -0.136 0.000 2.780 136 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 136 K CA 0.000 56.228 56.287 -0.097 0.000 0.838 136 K CB 0.000 32.446 32.500 -0.089 0.000 1.064 136 K HN 0.000 nan 8.250 nan 0.000 0.543