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 2a5c_1_A DATA FIRST_RESID 1 DATA SEQUENCE ARKcSLTGKW TNDLGSNMTI GAVNSRGEFT GTYTTAVTAT SNEIKESPLH DATA SEQUENCE GTENTINKRT QPTFGFTVNW KFSESTTVFT GQcFIDRNGK EVLKTMWLLR DATA SEQUENCE SSVNDIGDDW KATRVGINIF TRL 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.596 177.584 0.020 0.000 1.274 1 A CA 0.000 52.046 52.037 0.016 0.000 0.836 1 A CB 0.000 19.008 19.000 0.014 0.000 0.831 2 R N 1.990 122.506 120.500 0.027 0.000 4.231 2 R HA 0.205 4.544 4.340 -0.003 0.000 0.250 2 R C -0.504 175.819 176.300 0.038 0.000 1.600 2 R CA -0.118 56.003 56.100 0.035 0.000 1.523 2 R CB 0.022 30.348 30.300 0.043 0.000 1.422 2 R HN 0.528 nan 8.270 nan 0.000 0.759 3 K N -0.128 120.291 120.400 0.030 0.000 2.276 3 K HA 0.198 4.516 4.320 -0.003 0.000 0.285 3 K C -0.399 176.224 176.600 0.037 0.000 1.062 3 K CA -0.595 55.709 56.287 0.028 0.000 0.918 3 K CB 1.428 33.939 32.500 0.018 0.000 1.055 3 K HN 0.085 nan 8.250 nan 0.000 0.477 4 c N 3.501 122.126 118.600 0.042 0.000 2.464 4 c HA 0.280 4.848 4.570 -0.003 0.000 0.370 4 c C 0.195 174.308 174.090 0.038 0.000 1.267 4 c CA -0.039 56.328 56.329 0.064 0.000 1.781 4 c CB -0.458 42.089 42.510 0.061 0.000 2.431 4 c HN 0.880 nan 8.230 nan 0.000 0.556 5 S N 5.039 120.780 115.700 0.067 0.000 2.502 5 S HA 0.493 4.961 4.470 -0.003 0.000 0.304 5 S C 0.553 175.188 174.600 0.058 0.000 1.097 5 S CA -0.766 57.446 58.200 0.020 0.000 1.045 5 S CB 1.015 64.220 63.200 0.009 0.000 1.019 5 S HN 0.797 nan 8.310 nan 0.000 0.481 6 L N 3.087 124.231 121.223 -0.131 0.000 2.313 6 L HA 0.078 4.416 4.340 -0.003 0.000 0.214 6 L C 0.960 177.799 176.870 -0.053 0.000 1.119 6 L CA 0.542 55.202 54.840 -0.299 0.000 0.809 6 L CB -0.319 41.237 42.059 -0.837 0.000 0.933 6 L HN 0.616 nan 8.230 nan 0.000 0.449 7 T N 0.611 115.122 114.554 -0.073 0.000 2.888 7 T HA 0.455 4.803 4.350 -0.003 0.000 0.301 7 T C 0.477 175.147 174.700 -0.050 0.000 1.001 7 T CA 0.652 62.708 62.100 -0.075 0.000 1.147 7 T CB 1.050 69.868 68.868 -0.082 0.000 0.931 7 T HN 0.574 nan 8.240 nan 0.000 0.541 8 G N 2.943 111.689 108.800 -0.090 0.000 2.278 8 G HA2 0.115 4.074 3.960 -0.003 0.000 0.265 8 G HA3 0.115 4.074 3.960 -0.003 0.000 0.265 8 G C -1.827 172.894 174.900 -0.299 0.000 1.329 8 G CA -1.036 43.920 45.100 -0.241 0.000 1.017 8 G HN 0.622 nan 8.290 nan 0.000 0.472 9 K N -0.352 119.752 120.400 -0.494 0.000 2.323 9 K HA 0.590 4.908 4.320 -0.003 0.000 0.259 9 K C -1.501 174.797 176.600 -0.504 0.000 0.947 9 K CA -0.342 55.738 56.287 -0.345 0.000 0.819 9 K CB 2.006 34.379 32.500 -0.212 0.000 1.109 9 K HN 0.455 nan 8.250 nan 0.000 0.429 10 W N 0.560 121.799 121.300 -0.102 0.000 2.864 10 W HA 0.449 5.111 4.660 0.002 0.000 0.343 10 W C 0.180 176.750 176.519 0.085 0.000 1.109 10 W CA -0.641 56.699 57.345 -0.008 0.000 1.192 10 W CB 2.166 31.580 29.460 -0.077 0.000 1.426 10 W HN 0.359 nan 8.180 nan 0.000 0.529 11 T N 1.487 116.285 114.554 0.406 0.000 2.907 11 T HA 0.574 4.922 4.350 -0.003 0.000 0.290 11 T C -0.649 174.201 174.700 0.251 0.000 1.066 11 T CA -0.536 61.724 62.100 0.267 0.000 1.012 11 T CB 0.990 69.929 68.868 0.119 0.000 1.184 11 T HN 0.545 nan 8.240 nan 0.000 0.522 12 N N 0.068 118.792 118.700 0.040 0.000 3.167 12 N HA 0.340 5.078 4.740 -0.003 0.000 0.323 12 N C 0.534 175.997 175.510 -0.077 0.000 1.478 12 N CA -0.471 52.468 53.050 -0.186 0.000 0.753 12 N CB 0.246 38.308 38.487 -0.708 0.000 1.721 12 N HN 0.603 nan 8.380 nan 0.000 0.618 13 D N -0.438 119.905 120.400 -0.094 0.000 2.264 13 D HA -0.094 4.544 4.640 -0.003 0.000 0.208 13 D C 1.155 177.461 176.300 0.010 0.000 0.966 13 D CA 0.944 54.934 54.000 -0.015 0.000 0.864 13 D CB -0.092 40.710 40.800 0.003 0.000 0.933 13 D HN 0.530 nan 8.370 nan 0.000 0.499 14 L N -0.852 120.380 121.223 0.015 0.000 2.607 14 L HA 0.379 4.717 4.340 -0.003 0.000 0.228 14 L C 1.627 178.516 176.870 0.032 0.000 1.123 14 L CA 0.304 55.167 54.840 0.038 0.000 0.890 14 L CB 0.179 42.278 42.059 0.065 0.000 1.103 14 L HN 0.192 nan 8.230 nan 0.000 0.468 15 G N 0.191 109.005 108.800 0.024 0.000 2.157 15 G HA2 -0.293 3.666 3.960 -0.003 0.000 0.248 15 G HA3 -0.293 3.666 3.960 -0.003 0.000 0.248 15 G C 0.360 175.281 174.900 0.035 0.000 0.979 15 G CA 0.342 45.457 45.100 0.026 0.000 0.650 15 G HN 0.372 nan 8.290 nan 0.000 0.529 16 S N 0.247 115.980 115.700 0.055 0.000 2.580 16 S HA 0.616 5.085 4.470 -0.003 0.000 0.274 16 S C 0.299 174.907 174.600 0.013 0.000 1.329 16 S CA -0.122 58.114 58.200 0.059 0.000 1.036 16 S CB 0.608 63.912 63.200 0.175 0.000 0.919 16 S HN 0.407 nan 8.310 nan 0.000 0.515 17 N N 2.355 121.015 118.700 -0.066 0.000 2.335 17 N HA 0.617 5.356 4.740 -0.003 0.000 0.304 17 N C -0.754 174.610 175.510 -0.243 0.000 1.135 17 N CA -0.585 52.429 53.050 -0.061 0.000 0.817 17 N CB 1.661 40.133 38.487 -0.025 0.000 1.294 17 N HN 0.857 nan 8.380 nan 0.000 0.497 18 M N -1.550 117.959 119.600 -0.151 0.000 2.421 18 M HA 0.557 5.036 4.480 -0.003 0.000 0.287 18 M C -1.481 174.764 176.300 -0.091 0.000 1.183 18 M CA -0.494 54.665 55.300 -0.235 0.000 0.916 18 M CB 2.211 34.551 32.600 -0.433 0.000 1.701 18 M HN 0.122 nan 8.290 nan 0.000 0.470 19 T N 3.913 118.403 114.554 -0.107 0.000 2.829 19 T HA 0.757 5.105 4.350 -0.003 0.000 0.280 19 T C -0.563 174.060 174.700 -0.127 0.000 0.999 19 T CA -0.496 61.553 62.100 -0.084 0.000 0.983 19 T CB 1.305 70.126 68.868 -0.078 0.000 0.968 19 T HN 0.615 nan 8.240 nan 0.000 0.446 20 I N 1.596 122.092 120.570 -0.123 0.000 2.608 20 I HA 0.586 4.755 4.170 -0.003 0.000 0.295 20 I C 0.903 176.947 176.117 -0.122 0.000 1.049 20 I CA -0.862 60.327 61.300 -0.186 0.000 1.063 20 I CB 2.192 39.956 38.000 -0.393 0.000 1.248 20 I HN 0.763 nan 8.210 nan 0.000 0.424 21 G N 2.937 111.691 108.800 -0.078 0.000 2.630 21 G HA2 0.649 4.608 3.960 -0.003 0.000 0.223 21 G HA3 0.649 4.608 3.960 -0.003 0.000 0.223 21 G C -0.343 174.534 174.900 -0.038 0.000 1.434 21 G CA -0.487 44.585 45.100 -0.048 0.000 1.057 21 G HN 0.738 nan 8.290 nan 0.000 0.570 22 A N -0.881 121.932 122.820 -0.011 0.000 2.477 22 A HA 0.450 4.768 4.320 -0.003 0.000 0.246 22 A C 0.286 177.893 177.584 0.039 0.000 1.078 22 A CA -0.036 52.000 52.037 -0.001 0.000 0.770 22 A CB 0.468 19.470 19.000 0.002 0.000 1.011 22 A HN 1.656 nan 8.150 nan 0.000 0.494 23 V N 4.222 124.157 119.914 0.035 0.000 2.406 23 V HA 0.423 4.541 4.120 -0.003 0.000 0.272 23 V C 0.348 176.482 176.094 0.067 0.000 1.043 23 V CA -0.697 61.662 62.300 0.099 0.000 0.915 23 V CB 0.357 32.248 31.823 0.112 0.000 0.988 23 V HN 1.111 nan 8.190 nan 0.000 0.466 24 N N 5.052 123.794 118.700 0.070 0.000 2.262 24 N HA 0.091 4.829 4.740 -0.003 0.000 0.260 24 N C 1.268 176.802 175.510 0.041 0.000 1.305 24 N CA 0.415 53.491 53.050 0.044 0.000 0.913 24 N CB -0.073 38.435 38.487 0.034 0.000 1.116 24 N HN 0.763 nan 8.380 nan 0.000 0.512 25 S N -1.432 114.285 115.700 0.029 0.000 2.428 25 S HA -0.016 4.452 4.470 -0.003 0.000 0.230 25 S C 1.397 176.014 174.600 0.028 0.000 1.014 25 S CA 0.302 58.518 58.200 0.026 0.000 0.957 25 S CB -0.347 62.864 63.200 0.018 0.000 0.784 25 S HN 0.569 nan 8.310 nan 0.000 0.499 26 R N 1.034 121.550 120.500 0.027 0.000 2.313 26 R HA 0.268 4.607 4.340 -0.003 0.000 0.199 26 R C 1.486 177.810 176.300 0.040 0.000 0.958 26 R CA 0.403 56.518 56.100 0.026 0.000 1.047 26 R CB -0.403 29.905 30.300 0.014 0.000 0.955 26 R HN 0.599 nan 8.270 nan 0.000 0.481 27 G N 1.302 110.139 108.800 0.063 0.000 2.148 27 G HA2 -0.315 3.643 3.960 -0.003 0.000 0.254 27 G HA3 -0.315 3.643 3.960 -0.003 0.000 0.254 27 G C -0.281 174.697 174.900 0.130 0.000 0.981 27 G CA 0.015 45.180 45.100 0.109 0.000 0.670 27 G HN 0.423 nan 8.290 nan 0.000 0.528 28 E N -0.428 119.807 120.200 0.058 0.000 2.343 28 E HA 0.623 4.972 4.350 -0.003 0.000 0.269 28 E C 0.034 176.680 176.600 0.078 0.000 1.047 28 E CA -0.178 56.202 56.400 -0.033 0.000 0.874 28 E CB 0.658 30.333 29.700 -0.042 0.000 1.033 28 E HN 0.685 nan 8.360 nan 0.000 0.409 29 F N -1.709 118.236 119.950 -0.008 0.000 2.654 29 F HA 0.579 5.103 4.527 -0.006 0.000 0.308 29 F C -0.906 174.854 175.800 -0.066 0.000 1.108 29 F CA -0.948 57.020 58.000 -0.053 0.000 0.957 29 F CB 1.198 40.134 39.000 -0.108 0.000 1.309 29 F HN 0.141 nan 8.300 nan 0.000 0.446 30 T N 0.687 115.325 114.554 0.140 0.000 2.942 30 T HA 0.929 5.277 4.350 -0.003 0.000 0.289 30 T C -0.198 174.478 174.700 -0.041 0.000 1.044 30 T CA -0.395 61.679 62.100 -0.044 0.000 1.023 30 T CB 1.758 70.594 68.868 -0.053 0.000 1.123 30 T HN 1.247 nan 8.240 nan 0.000 0.512 31 G N 0.104 108.799 108.800 -0.174 0.000 2.561 31 G HA2 0.622 4.581 3.960 -0.003 0.000 0.310 31 G HA3 0.622 4.581 3.960 -0.003 0.000 0.310 31 G C -1.530 173.280 174.900 -0.149 0.000 1.292 31 G CA -0.604 44.405 45.100 -0.152 0.000 0.811 31 G HN 0.745 nan 8.290 nan 0.000 0.482 32 T N -0.554 113.938 114.554 -0.102 0.000 2.906 32 T HA 0.598 4.947 4.350 -0.003 0.000 0.295 32 T C -1.943 172.770 174.700 0.021 0.000 1.061 32 T CA -0.231 61.850 62.100 -0.033 0.000 1.000 32 T CB 2.038 70.895 68.868 -0.017 0.000 1.103 32 T HN 0.467 nan 8.240 nan 0.000 0.486 33 Y N 1.596 121.890 120.300 -0.011 0.000 2.329 33 Y HA 0.519 5.067 4.550 -0.003 0.000 0.328 33 Y C -0.417 175.605 175.900 0.204 0.000 0.992 33 Y CA -0.396 57.751 58.100 0.079 0.000 1.151 33 Y CB 1.509 39.998 38.460 0.048 0.000 1.150 33 Y HN 0.683 nan 8.280 nan 0.000 0.450 34 T N 2.711 117.340 114.554 0.125 0.000 2.893 34 T HA 0.608 4.956 4.350 -0.003 0.000 0.291 34 T C -0.932 173.850 174.700 0.137 0.000 1.028 34 T CA -0.880 61.327 62.100 0.178 0.000 0.995 34 T CB 1.680 70.584 68.868 0.060 0.000 1.051 34 T HN 0.617 nan 8.240 nan 0.000 0.470 35 T N 1.674 116.331 114.554 0.172 0.000 2.760 35 T HA 0.316 4.664 4.350 -0.003 0.000 0.485 35 T C -0.026 174.681 174.700 0.012 0.000 0.803 35 T CA 0.345 62.537 62.100 0.153 0.000 2.566 35 T CB -1.554 67.516 68.868 0.336 0.000 1.736 35 T HN 2.266 nan 8.240 nan 0.000 0.624 36 A N 1.376 124.169 122.820 -0.045 0.000 3.215 36 A HA 0.121 4.439 4.320 -0.003 0.000 0.263 36 A C 0.711 178.213 177.584 -0.136 0.000 1.303 36 A CA 0.373 52.377 52.037 -0.055 0.000 0.736 36 A CB -1.656 17.347 19.000 0.005 0.000 1.063 36 A HN 1.197 nan 8.150 nan 0.000 0.402 37 V N 0.531 120.361 119.914 -0.140 0.000 2.804 37 V HA 0.419 4.537 4.120 -0.003 0.000 0.218 37 V C 1.662 177.695 176.094 -0.103 0.000 1.159 37 V CA 1.922 64.124 62.300 -0.163 0.000 1.223 37 V CB 0.210 31.933 31.823 -0.167 0.000 0.917 37 V HN 1.286 nan 8.190 nan 0.000 0.510 38 T N -3.242 111.268 114.554 -0.074 0.000 2.538 38 T HA 0.583 4.931 4.350 -0.003 0.000 0.216 38 T C 1.042 175.720 174.700 -0.036 0.000 0.763 38 T CA 1.037 63.106 62.100 -0.052 0.000 1.313 38 T CB 0.525 69.364 68.868 -0.047 0.000 1.592 38 T HN 0.838 nan 8.240 nan 0.000 0.466 39 A N 0.485 123.288 122.820 -0.029 0.000 4.512 39 A HA -0.364 3.955 4.320 -0.003 0.000 0.353 39 A C 2.195 179.768 177.584 -0.018 0.000 1.537 39 A CA 4.403 56.428 52.037 -0.021 0.000 0.843 39 A CB -2.530 16.458 19.000 -0.020 0.000 1.321 39 A HN 1.339 nan 8.150 nan 0.000 0.412 40 T N -1.876 112.668 114.554 -0.017 0.000 2.427 40 T HA -0.138 4.210 4.350 -0.003 0.000 0.244 40 T C 1.556 176.248 174.700 -0.014 0.000 1.325 40 T CA 4.184 66.276 62.100 -0.013 0.000 1.173 40 T CB -0.816 68.044 68.868 -0.013 0.000 0.859 40 T HN 2.753 nan 8.240 nan 0.000 0.415 41 S N -0.128 115.561 115.700 -0.018 0.000 4.032 41 S HA -0.200 4.269 4.470 -0.003 0.000 0.629 41 S C 0.586 175.165 174.600 -0.035 0.000 2.008 41 S CA 1.406 59.592 58.200 -0.024 0.000 3.894 41 S CB -1.648 61.541 63.200 -0.017 0.000 0.234 41 S HN 1.227 nan 8.310 nan 0.000 0.719 42 N N 0.181 118.862 118.700 -0.032 0.000 2.464 42 N HA -0.062 4.676 4.740 -0.003 0.000 0.230 42 N C -1.505 173.983 175.510 -0.036 0.000 1.649 42 N CA 0.984 54.011 53.050 -0.037 0.000 3.335 42 N CB -1.125 37.331 38.487 -0.052 0.000 1.488 42 N HN 0.758 nan 8.380 nan 0.000 1.107 43 E N 0.385 120.556 120.200 -0.049 0.000 2.401 43 E HA 0.436 4.784 4.350 -0.003 0.000 0.280 43 E C -1.158 175.410 176.600 -0.053 0.000 1.039 43 E CA -0.456 55.920 56.400 -0.039 0.000 0.814 43 E CB 1.664 31.349 29.700 -0.025 0.000 1.275 43 E HN 0.484 nan 8.360 nan 0.000 0.448 44 I N -0.709 119.845 120.570 -0.027 0.000 2.395 44 I HA 0.454 4.623 4.170 -0.003 0.000 0.289 44 I C 0.052 176.174 176.117 0.008 0.000 1.023 44 I CA -0.339 60.953 61.300 -0.013 0.000 1.350 44 I CB 0.511 38.518 38.000 0.012 0.000 1.409 44 I HN 0.009 nan 8.210 nan 0.000 0.507 45 K N 4.789 125.197 120.400 0.013 0.000 2.123 45 K HA 0.530 4.848 4.320 -0.003 0.000 0.248 45 K C -0.775 175.962 176.600 0.227 0.000 0.969 45 K CA -0.604 55.761 56.287 0.129 0.000 0.882 45 K CB 1.732 34.344 32.500 0.187 0.000 1.080 45 K HN 0.748 nan 8.250 nan 0.000 0.441 46 E N 0.400 120.750 120.200 0.251 0.000 2.256 46 E HA 0.344 4.692 4.350 -0.003 0.000 0.268 46 E C -1.350 175.400 176.600 0.249 0.000 0.877 46 E CA -0.366 56.169 56.400 0.226 0.000 0.757 46 E CB 1.812 31.591 29.700 0.132 0.000 1.183 46 E HN 0.454 nan 8.360 nan 0.000 0.418 47 S N 3.539 119.390 115.700 0.253 0.000 2.536 47 S HA 0.561 5.030 4.470 -0.003 0.000 0.287 47 S C -2.704 171.921 174.600 0.043 0.000 1.101 47 S CA -1.279 57.020 58.200 0.165 0.000 0.950 47 S CB 1.920 65.243 63.200 0.205 0.000 1.056 47 S HN 0.380 nan 8.310 nan 0.000 0.481 48 P HA 0.390 nan 4.420 nan 0.000 0.278 48 P C -1.038 176.146 177.300 -0.194 0.000 1.238 48 P CA -0.659 62.376 63.100 -0.110 0.000 0.794 48 P CB 0.442 32.113 31.700 -0.048 0.000 0.955 49 L N 1.632 122.662 121.223 -0.322 0.000 2.354 49 L HA 0.681 5.019 4.340 -0.003 0.000 0.264 49 L C -1.427 175.126 176.870 -0.529 0.000 1.008 49 L CA -0.552 54.135 54.840 -0.255 0.000 0.819 49 L CB 2.334 44.318 42.059 -0.125 0.000 1.339 49 L HN 0.446 nan 8.230 nan 0.000 0.420 50 H N 1.665 120.715 119.070 -0.034 0.000 2.856 50 H HA 0.747 5.300 4.556 -0.004 0.000 0.355 50 H C -0.510 174.690 175.328 -0.213 0.000 1.079 50 H CA -0.222 55.740 56.048 -0.143 0.000 1.240 50 H CB 2.449 32.141 29.762 -0.117 0.000 1.701 50 H HN 1.093 nan 8.280 nan 0.000 0.527 51 G N 0.623 109.078 108.800 -0.575 0.000 2.706 51 G HA2 0.551 4.510 3.960 -0.003 0.000 0.307 51 G HA3 0.551 4.510 3.960 -0.003 0.000 0.307 51 G C -1.051 173.266 174.900 -0.972 0.000 1.307 51 G CA -0.586 44.129 45.100 -0.642 0.000 0.790 51 G HN 0.625 nan 8.290 nan 0.000 0.503 52 T N -2.276 112.014 114.554 -0.440 0.000 2.916 52 T HA 0.694 5.043 4.350 -0.003 0.000 0.305 52 T C -0.845 174.018 174.700 0.272 0.000 1.119 52 T CA -0.656 61.363 62.100 -0.136 0.000 1.008 52 T CB 2.375 71.218 68.868 -0.041 0.000 1.129 52 T HN 0.874 nan 8.240 nan 0.000 0.480 53 E N 2.169 122.587 120.200 0.364 0.000 2.202 53 E HA 0.302 4.650 4.350 -0.003 0.000 0.272 53 E C -0.756 175.960 176.600 0.193 0.000 0.951 53 E CA -0.927 55.689 56.400 0.360 0.000 0.813 53 E CB 1.318 31.213 29.700 0.326 0.000 1.151 53 E HN 0.614 nan 8.360 nan 0.000 0.398 54 N N 2.380 121.175 118.700 0.159 0.000 2.442 54 N HA 0.001 4.739 4.740 -0.003 0.000 0.265 54 N C 0.204 175.758 175.510 0.073 0.000 1.138 54 N CA 0.274 53.379 53.050 0.091 0.000 0.956 54 N CB 1.235 39.762 38.487 0.066 0.000 1.067 54 N HN 0.656 nan 8.380 nan 0.000 0.474 55 T N 0.777 115.365 114.554 0.056 0.000 3.086 55 T HA 0.196 4.544 4.350 -0.003 0.000 0.250 55 T C 1.025 175.744 174.700 0.032 0.000 1.074 55 T CA -0.375 61.751 62.100 0.044 0.000 0.988 55 T CB 0.061 68.953 68.868 0.041 0.000 0.988 55 T HN 0.313 nan 8.240 nan 0.000 0.530 56 I N 3.776 124.363 120.570 0.029 0.000 2.587 56 I HA 0.149 4.317 4.170 -0.003 0.000 0.284 56 I C 0.263 176.392 176.117 0.021 0.000 1.134 56 I CA 0.166 61.480 61.300 0.022 0.000 1.410 56 I CB -1.116 36.895 38.000 0.019 0.000 1.392 56 I HN 0.362 nan 8.210 nan 0.000 0.545 57 N N 4.548 123.259 118.700 0.019 0.000 2.776 57 N HA -0.210 4.529 4.740 -0.003 0.000 0.250 57 N C 0.158 175.680 175.510 0.019 0.000 1.112 57 N CA 0.548 53.608 53.050 0.018 0.000 0.733 57 N CB -1.387 37.111 38.487 0.017 0.000 1.097 57 N HN 0.621 nan 8.380 nan 0.000 0.558 58 K N -0.180 120.233 120.400 0.021 0.000 3.772 58 K HA -0.278 4.040 4.320 -0.003 0.000 0.274 58 K C 0.084 176.696 176.600 0.020 0.000 0.815 58 K CA 0.834 57.134 56.287 0.021 0.000 0.642 58 K CB -0.364 32.147 32.500 0.019 0.000 1.709 58 K HN 0.245 nan 8.250 nan 0.000 0.438 59 R N -0.095 120.418 120.500 0.020 0.000 2.679 59 R HA -0.026 4.313 4.340 -0.003 0.000 0.268 59 R C 1.905 178.214 176.300 0.015 0.000 1.044 59 R CA 0.747 56.857 56.100 0.017 0.000 1.105 59 R CB 0.182 30.489 30.300 0.012 0.000 0.989 59 R HN 0.509 nan 8.270 nan 0.000 0.447 60 T N -1.100 113.465 114.554 0.018 0.000 2.915 60 T HA -0.104 4.245 4.350 -0.003 0.000 0.269 60 T C 0.593 175.297 174.700 0.007 0.000 1.071 60 T CA 0.960 63.071 62.100 0.020 0.000 1.132 60 T CB 0.188 69.074 68.868 0.031 0.000 0.878 60 T HN 0.552 nan 8.240 nan 0.000 0.479 61 Q N 2.414 122.205 119.800 -0.016 0.000 2.849 61 Q HA 0.346 4.684 4.340 -0.003 0.000 0.289 61 Q C -2.768 173.169 176.000 -0.106 0.000 1.012 61 Q CA -2.112 53.635 55.803 -0.092 0.000 0.899 61 Q CB 1.668 30.323 28.738 -0.139 0.000 1.235 61 Q HN 0.449 nan 8.270 nan 0.000 0.457 62 P HA 0.044 nan 4.420 nan 0.000 0.276 62 P C 0.033 177.352 177.300 0.031 0.000 1.244 62 P CA -0.078 63.028 63.100 0.010 0.000 0.801 62 P CB 1.027 32.763 31.700 0.059 0.000 1.006 63 T N -0.886 113.680 114.554 0.020 0.000 2.899 63 T HA 0.673 5.021 4.350 -0.003 0.000 0.284 63 T C -0.096 174.685 174.700 0.136 0.000 1.004 63 T CA -0.337 61.742 62.100 -0.035 0.000 1.043 63 T CB 0.113 68.937 68.868 -0.073 0.000 1.013 63 T HN 0.450 nan 8.240 nan 0.000 0.518 64 F N -1.977 118.012 119.950 0.065 0.000 2.711 64 F HA 0.866 5.398 4.527 0.009 0.000 0.313 64 F C -0.399 175.507 175.800 0.177 0.000 1.141 64 F CA -1.287 56.811 58.000 0.163 0.000 0.941 64 F CB 1.181 40.325 39.000 0.240 0.000 1.349 64 F HN 0.950 nan 8.300 nan 0.000 0.464 65 G N 0.380 109.456 108.800 0.459 0.000 2.659 65 G HA2 0.755 4.714 3.960 -0.003 0.000 0.296 65 G HA3 0.755 4.714 3.960 -0.003 0.000 0.296 65 G C -2.156 173.029 174.900 0.475 0.000 1.369 65 G CA -0.945 44.332 45.100 0.295 0.000 0.937 65 G HN 1.273 nan 8.290 nan 0.000 0.485 66 F N -1.433 118.677 119.950 0.266 0.000 2.678 66 F HA 0.781 5.308 4.527 0.000 0.000 0.308 66 F C -0.766 175.120 175.800 0.143 0.000 1.118 66 F CA -1.172 56.922 58.000 0.156 0.000 0.959 66 F CB 1.478 40.606 39.000 0.213 0.000 1.305 66 F HN 0.450 nan 8.300 nan 0.000 0.443 67 T N 2.370 117.085 114.554 0.269 0.000 2.797 67 T HA 0.605 4.953 4.350 -0.003 0.000 0.279 67 T C -0.871 173.873 174.700 0.072 0.000 0.991 67 T CA -0.643 61.521 62.100 0.108 0.000 0.979 67 T CB 1.665 70.560 68.868 0.044 0.000 0.943 67 T HN 0.577 nan 8.240 nan 0.000 0.444 68 V N 4.185 124.022 119.914 -0.129 0.000 2.370 68 V HA 0.340 4.458 4.120 -0.003 0.000 0.279 68 V C 0.576 176.266 176.094 -0.674 0.000 1.029 68 V CA -0.895 61.107 62.300 -0.497 0.000 0.870 68 V CB 1.104 32.314 31.823 -1.022 0.000 0.984 68 V HN 0.883 nan 8.190 nan 0.000 0.451 69 N N 5.104 123.540 118.700 -0.440 0.000 2.767 69 N HA 0.180 4.918 4.740 -0.003 0.000 0.238 69 N C -0.497 174.836 175.510 -0.295 0.000 1.083 69 N CA -0.666 52.207 53.050 -0.294 0.000 0.964 69 N CB 0.349 38.779 38.487 -0.095 0.000 1.252 69 N HN 0.666 nan 8.380 nan 0.000 0.512 70 W N 2.996 124.185 121.300 -0.185 0.000 2.257 70 W HA 0.036 4.693 4.660 -0.005 0.000 0.337 70 W C 1.498 177.793 176.519 -0.373 0.000 1.321 70 W CA -0.756 56.343 57.345 -0.410 0.000 1.267 70 W CB 0.618 29.642 29.460 -0.727 0.000 1.187 70 W HN 0.260 nan 8.180 nan 0.000 0.565 71 K N 2.241 122.608 120.400 -0.054 0.000 2.262 71 K HA -0.003 4.316 4.320 -0.003 0.000 0.200 71 K C 1.194 177.832 176.600 0.063 0.000 1.049 71 K CA 0.705 57.019 56.287 0.045 0.000 0.979 71 K CB -0.159 32.442 32.500 0.170 0.000 0.773 71 K HN 0.616 nan 8.250 nan 0.000 0.474 72 F N -0.075 119.969 119.950 0.156 0.000 2.693 72 F HA 0.286 4.811 4.527 -0.003 0.000 0.303 72 F C 0.578 176.412 175.800 0.057 0.000 1.097 72 F CA -0.820 57.230 58.000 0.083 0.000 1.330 72 F CB -0.107 38.927 39.000 0.056 0.000 1.067 72 F HN -0.204 nan 8.300 nan 0.000 0.565 73 S N -0.975 114.606 115.700 -0.198 0.000 2.656 73 S HA 0.358 4.826 4.470 -0.003 0.000 0.273 73 S C -0.097 174.470 174.600 -0.054 0.000 1.168 73 S CA -0.837 57.309 58.200 -0.090 0.000 0.817 73 S CB 1.328 64.457 63.200 -0.118 0.000 1.146 73 S HN 0.200 nan 8.310 nan 0.000 0.475 74 E N 0.695 120.883 120.200 -0.020 0.000 2.476 74 E HA 0.215 4.564 4.350 -0.003 0.000 0.191 74 E C -0.173 176.436 176.600 0.016 0.000 1.064 74 E CA -0.017 56.381 56.400 -0.003 0.000 0.866 74 E CB 0.291 29.990 29.700 -0.001 0.000 0.952 74 E HN 0.488 nan 8.360 nan 0.000 0.492 75 S N 0.363 116.087 115.700 0.040 0.000 2.646 75 S HA 0.366 4.835 4.470 -0.003 0.000 0.276 75 S C 0.097 174.850 174.600 0.255 0.000 1.222 75 S CA -0.542 57.728 58.200 0.117 0.000 1.014 75 S CB 1.733 64.973 63.200 0.066 0.000 0.991 75 S HN -0.040 nan 8.310 nan 0.000 0.533 76 T N 1.883 116.550 114.554 0.189 0.000 2.876 76 T HA 0.587 4.936 4.350 -0.003 0.000 0.289 76 T C -0.687 174.093 174.700 0.133 0.000 1.014 76 T CA -0.606 61.546 62.100 0.087 0.000 0.986 76 T CB 1.698 70.565 68.868 -0.003 0.000 1.021 76 T HN 0.500 nan 8.240 nan 0.000 0.458 77 T N 2.259 116.822 114.554 0.016 0.000 2.824 77 T HA 0.635 4.984 4.350 -0.003 0.000 0.282 77 T C -0.104 174.545 174.700 -0.084 0.000 0.993 77 T CA -0.730 61.383 62.100 0.020 0.000 0.967 77 T CB 1.259 70.207 68.868 0.133 0.000 0.960 77 T HN 0.619 nan 8.240 nan 0.000 0.441 78 V N 0.686 120.541 119.914 -0.098 0.000 2.513 78 V HA 0.835 4.953 4.120 -0.003 0.000 0.299 78 V C -1.184 174.785 176.094 -0.208 0.000 1.035 78 V CA -0.996 61.248 62.300 -0.093 0.000 0.889 78 V CB 0.854 32.647 31.823 -0.050 0.000 0.988 78 V HN 0.692 nan 8.190 nan 0.000 0.440 79 F N 1.880 121.605 119.950 -0.374 0.000 2.469 79 F HA 0.798 5.322 4.527 -0.004 0.000 0.332 79 F C 0.533 176.139 175.800 -0.323 0.000 1.103 79 F CA -0.330 57.457 58.000 -0.355 0.000 0.979 79 F CB 2.332 40.851 39.000 -0.802 0.000 1.137 79 F HN 0.737 nan 8.300 nan 0.000 0.463 80 T N 1.107 115.634 114.554 -0.044 0.000 2.909 80 T HA 0.825 5.174 4.350 -0.003 0.000 0.299 80 T C -0.360 174.164 174.700 -0.293 0.000 1.073 80 T CA -0.138 61.845 62.100 -0.195 0.000 0.999 80 T CB 1.494 70.276 68.868 -0.145 0.000 1.098 80 T HN 0.997 nan 8.240 nan 0.000 0.477 81 G N 1.898 110.281 108.800 -0.696 0.000 2.393 81 G HA2 0.493 4.452 3.960 -0.003 0.000 0.264 81 G HA3 0.493 4.452 3.960 -0.003 0.000 0.264 81 G C -1.913 172.522 174.900 -0.774 0.000 1.221 81 G CA -0.468 44.310 45.100 -0.538 0.000 0.912 81 G HN 0.773 nan 8.290 nan 0.000 0.483 82 Q N -1.258 118.335 119.800 -0.346 0.000 2.359 82 Q HA 0.503 4.841 4.340 -0.003 0.000 0.274 82 Q C -1.440 174.502 176.000 -0.098 0.000 1.074 82 Q CA -0.679 54.963 55.803 -0.268 0.000 0.810 82 Q CB 2.816 31.269 28.738 -0.474 0.000 1.342 82 Q HN 0.714 nan 8.270 nan 0.000 0.427 83 c N 4.752 123.310 118.600 -0.069 0.000 2.256 83 c HA 0.558 5.127 4.570 -0.003 0.000 0.333 83 c C -0.726 173.217 174.090 -0.246 0.000 1.183 83 c CA -0.396 55.905 56.329 -0.047 0.000 1.692 83 c CB -1.516 40.985 42.510 -0.016 0.000 2.274 83 c HN 0.634 nan 8.230 nan 0.000 0.509 84 F N 5.526 125.556 119.950 0.133 0.000 2.457 84 F HA 0.749 5.268 4.527 -0.013 0.000 0.330 84 F C 0.636 176.503 175.800 0.112 0.000 1.069 84 F CA -0.895 57.170 58.000 0.109 0.000 1.009 84 F CB 0.989 40.047 39.000 0.096 0.000 1.276 84 F HN 0.404 nan 8.300 nan 0.000 0.492 85 I N 0.043 120.807 120.570 0.324 0.000 2.651 85 I HA 0.361 4.529 4.170 -0.003 0.000 0.287 85 I C -1.593 174.628 176.117 0.174 0.000 1.244 85 I CA -0.892 60.533 61.300 0.208 0.000 1.061 85 I CB 1.777 39.864 38.000 0.145 0.000 1.286 85 I HN 0.527 nan 8.210 nan 0.000 0.434 86 D N 3.970 124.446 120.400 0.126 0.000 10.405 86 D HA -0.134 4.505 4.640 -0.003 0.000 0.309 86 D C -0.278 176.067 176.300 0.076 0.000 2.986 86 D CA 0.179 54.239 54.000 0.099 0.000 2.704 86 D CB 0.522 41.402 40.800 0.133 0.000 1.147 86 D HN 0.790 nan 8.370 nan 0.000 0.881 87 R N 3.051 123.585 120.500 0.055 0.000 4.792 87 R HA 0.282 4.620 4.340 -0.003 0.000 0.205 87 R C 0.978 177.300 176.300 0.038 0.000 1.875 87 R CA 0.140 56.266 56.100 0.042 0.000 1.588 87 R CB 0.136 30.454 30.300 0.031 0.000 1.401 87 R HN 0.322 nan 8.270 nan 0.000 0.834 88 N N -1.373 117.352 118.700 0.042 0.000 2.559 88 N HA 0.203 4.942 4.740 -0.003 0.000 0.311 88 N C 0.447 175.977 175.510 0.034 0.000 1.372 88 N CA 0.366 53.436 53.050 0.033 0.000 1.638 88 N CB 0.730 39.234 38.487 0.028 0.000 0.745 88 N HN 0.328 nan 8.380 nan 0.000 1.379 89 G N 1.821 110.642 108.800 0.034 0.000 2.456 89 G HA2 -0.151 3.808 3.960 -0.003 0.000 0.204 89 G HA3 -0.151 3.808 3.960 -0.003 0.000 0.204 89 G C -1.102 173.829 174.900 0.052 0.000 1.193 89 G CA -0.459 44.662 45.100 0.034 0.000 1.220 89 G HN 0.310 nan 8.290 nan 0.000 0.565 90 K N 2.041 122.477 120.400 0.061 0.000 2.402 90 K HA 0.216 4.534 4.320 -0.003 0.000 0.279 90 K C 0.187 176.865 176.600 0.131 0.000 1.082 90 K CA 0.434 56.770 56.287 0.082 0.000 1.080 90 K CB -0.023 32.525 32.500 0.079 0.000 0.899 90 K HN 0.434 nan 8.250 nan 0.000 0.469 91 E N 1.806 122.101 120.200 0.158 0.000 2.331 91 E HA 0.185 4.533 4.350 -0.003 0.000 0.272 91 E C -1.064 175.748 176.600 0.354 0.000 1.036 91 E CA -0.357 56.197 56.400 0.256 0.000 0.864 91 E CB 1.733 31.614 29.700 0.303 0.000 1.035 91 E HN 0.188 nan 8.360 nan 0.000 0.408 92 V N 4.967 125.099 119.914 0.364 0.000 2.733 92 V HA 0.351 4.469 4.120 -0.003 0.000 0.306 92 V C -1.568 174.722 176.094 0.326 0.000 1.084 92 V CA -0.663 61.858 62.300 0.368 0.000 0.905 92 V CB 1.379 33.379 31.823 0.294 0.000 1.010 92 V HN 0.505 nan 8.190 nan 0.000 0.424 93 L N 7.105 128.489 121.223 0.268 0.000 2.272 93 L HA 0.634 4.972 4.340 -0.003 0.000 0.289 93 L C -0.179 176.936 176.870 0.409 0.000 1.032 93 L CA -0.659 54.335 54.840 0.257 0.000 0.810 93 L CB 1.418 43.475 42.059 -0.003 0.000 1.205 93 L HN 0.445 nan 8.230 nan 0.000 0.422 94 K N 3.238 123.879 120.400 0.401 0.000 2.316 94 K HA 0.460 4.778 4.320 -0.003 0.000 0.267 94 K C -0.131 176.639 176.600 0.283 0.000 1.025 94 K CA -0.354 56.135 56.287 0.336 0.000 0.896 94 K CB 1.938 34.634 32.500 0.328 0.000 1.124 94 K HN 0.695 nan 8.250 nan 0.000 0.451 95 T N -0.111 114.643 114.554 0.333 0.000 2.930 95 T HA 0.700 5.049 4.350 -0.003 0.000 0.290 95 T C 0.117 174.943 174.700 0.209 0.000 1.052 95 T CA -0.946 61.338 62.100 0.307 0.000 1.017 95 T CB 1.597 70.841 68.868 0.627 0.000 1.137 95 T HN 0.359 nan 8.240 nan 0.000 0.511 96 M N 2.106 121.767 119.600 0.101 0.000 2.530 96 M HA 0.556 5.034 4.480 -0.003 0.000 0.307 96 M C -1.310 174.966 176.300 -0.039 0.000 1.161 96 M CA -0.783 54.480 55.300 -0.061 0.000 0.903 96 M CB 2.544 35.067 32.600 -0.128 0.000 1.711 96 M HN 0.827 nan 8.290 nan 0.000 0.451 97 W N 2.408 123.597 121.300 -0.184 0.000 2.962 97 W HA 0.783 5.446 4.660 0.005 0.000 0.341 97 W C -2.546 173.815 176.519 -0.263 0.000 1.155 97 W CA -1.018 56.085 57.345 -0.404 0.000 1.165 97 W CB 0.862 29.791 29.460 -0.884 0.000 1.435 97 W HN 0.504 nan 8.180 nan 0.000 0.546 98 L N 3.534 124.842 121.223 0.141 0.000 2.356 98 L HA 0.420 4.758 4.340 -0.003 0.000 0.277 98 L C -0.844 176.172 176.870 0.243 0.000 0.996 98 L CA -1.076 53.867 54.840 0.172 0.000 0.822 98 L CB 1.928 44.005 42.059 0.030 0.000 1.256 98 L HN 0.305 nan 8.230 nan 0.000 0.413 99 L N 4.243 125.668 121.223 0.335 0.000 2.294 99 L HA 0.520 4.858 4.340 -0.003 0.000 0.283 99 L C -0.294 176.646 176.870 0.117 0.000 1.015 99 L CA -0.337 54.613 54.840 0.183 0.000 0.831 99 L CB 1.151 43.276 42.059 0.110 0.000 1.217 99 L HN 0.534 nan 8.230 nan 0.000 0.420 100 R N 3.305 123.856 120.500 0.084 0.000 2.229 100 R HA 0.614 4.952 4.340 -0.003 0.000 0.328 100 R C -0.675 175.643 176.300 0.029 0.000 1.009 100 R CA 0.049 56.174 56.100 0.043 0.000 0.864 100 R CB 0.879 31.197 30.300 0.029 0.000 1.085 100 R HN 0.776 nan 8.270 nan 0.000 0.453 101 S N 1.892 117.590 115.700 -0.004 0.000 2.616 101 S HA 0.251 4.720 4.470 -0.003 0.000 0.277 101 S C -0.606 173.980 174.600 -0.024 0.000 1.234 101 S CA -0.634 57.554 58.200 -0.020 0.000 1.028 101 S CB 1.432 64.605 63.200 -0.045 0.000 0.988 101 S HN 0.701 nan 8.310 nan 0.000 0.522 102 S N 1.868 117.557 115.700 -0.020 0.000 2.505 102 S HA 0.431 4.900 4.470 -0.003 0.000 0.276 102 S C -0.178 174.402 174.600 -0.034 0.000 1.274 102 S CA -0.728 57.459 58.200 -0.021 0.000 1.053 102 S CB -0.460 62.733 63.200 -0.012 0.000 0.919 102 S HN 0.626 nan 8.310 nan 0.000 0.490 103 V N 3.474 123.365 119.914 -0.038 0.000 2.919 103 V HA 0.627 4.745 4.120 -0.003 0.000 0.316 103 V C 0.554 176.634 176.094 -0.023 0.000 1.077 103 V CA -0.920 61.354 62.300 -0.043 0.000 0.977 103 V CB 1.736 33.517 31.823 -0.071 0.000 1.039 103 V HN 0.816 nan 8.190 nan 0.000 0.441 104 N N 0.901 119.591 118.700 -0.016 0.000 2.336 104 N HA 0.053 4.792 4.740 -0.003 0.000 0.177 104 N C -0.040 175.471 175.510 0.003 0.000 1.018 104 N CA 1.140 54.188 53.050 -0.005 0.000 0.878 104 N CB 0.133 38.619 38.487 -0.001 0.000 0.997 104 N HN 0.973 nan 8.380 nan 0.000 0.433 105 D N -0.088 120.316 120.400 0.007 0.000 2.256 105 D HA 0.221 4.859 4.640 -0.003 0.000 0.246 105 D C 0.954 177.269 176.300 0.025 0.000 1.042 105 D CA -0.520 53.492 54.000 0.020 0.000 0.841 105 D CB 1.629 42.447 40.800 0.030 0.000 1.223 105 D HN -0.110 nan 8.370 nan 0.000 0.470 106 I N 2.965 123.552 120.570 0.030 0.000 2.623 106 I HA -0.158 4.011 4.170 -0.003 0.000 0.261 106 I C 1.626 177.789 176.117 0.076 0.000 1.204 106 I CA 1.349 62.673 61.300 0.041 0.000 1.444 106 I CB 0.037 38.058 38.000 0.036 0.000 1.094 106 I HN 0.649 nan 8.210 nan 0.000 0.451 107 G N -0.365 108.487 108.800 0.087 0.000 2.484 107 G HA2 -0.199 3.759 3.960 -0.003 0.000 0.218 107 G HA3 -0.199 3.759 3.960 -0.003 0.000 0.218 107 G C 1.088 176.137 174.900 0.247 0.000 1.130 107 G CA 0.563 45.748 45.100 0.141 0.000 0.784 107 G HN 0.367 nan 8.290 nan 0.000 0.543 108 D N -0.029 120.452 120.400 0.135 0.000 2.339 108 D HA 0.035 4.673 4.640 -0.003 0.000 0.217 108 D C 1.606 177.796 176.300 -0.183 0.000 1.050 108 D CA 0.081 54.081 54.000 -0.000 0.000 0.856 108 D CB 0.237 41.006 40.800 -0.052 0.000 0.922 108 D HN 0.222 nan 8.370 nan 0.000 0.518 109 D N 0.778 121.172 120.400 -0.010 0.000 2.158 109 D HA -0.190 4.448 4.640 -0.003 0.000 0.197 109 D C 2.012 178.276 176.300 -0.060 0.000 0.995 109 D CA 1.121 55.106 54.000 -0.024 0.000 0.846 109 D CB -0.105 40.729 40.800 0.058 0.000 0.941 109 D HN 0.367 nan 8.370 nan 0.000 0.456 110 W N 1.707 123.009 121.300 0.004 0.000 2.387 110 W HA -0.133 4.524 4.660 -0.006 0.000 0.272 110 W C 1.028 177.550 176.519 0.004 0.000 1.224 110 W CA 1.099 58.445 57.345 0.002 0.000 1.210 110 W CB -0.837 28.624 29.460 0.000 0.000 1.125 110 W HN 0.206 nan 8.180 nan 0.000 0.572 111 K N 0.397 120.177 120.400 -1.032 0.000 2.397 111 K HA 0.521 4.839 4.320 -0.003 0.000 0.202 111 K C 1.389 177.730 176.600 -0.431 0.000 1.022 111 K CA 0.560 56.269 56.287 -0.964 0.000 1.141 111 K CB 0.127 31.618 32.500 -1.681 0.000 0.857 111 K HN -0.055 nan 8.250 nan 0.000 0.514 112 A N 0.796 123.453 122.820 -0.271 0.000 2.308 112 A HA 0.151 4.470 4.320 -0.003 0.000 0.217 112 A C 0.047 177.587 177.584 -0.074 0.000 1.216 112 A CA 0.023 51.966 52.037 -0.157 0.000 0.864 112 A CB 0.218 19.146 19.000 -0.119 0.000 0.902 112 A HN 0.232 nan 8.150 nan 0.000 0.499 113 T N 1.170 115.689 114.554 -0.058 0.000 2.815 113 T HA 0.463 4.812 4.350 -0.003 0.000 0.289 113 T C -0.291 174.422 174.700 0.021 0.000 1.000 113 T CA -0.448 61.651 62.100 -0.002 0.000 0.958 113 T CB 1.075 69.944 68.868 0.002 0.000 0.944 113 T HN 0.395 nan 8.240 nan 0.000 0.442 114 R N 1.383 121.935 120.500 0.087 0.000 2.536 114 R HA 0.804 5.143 4.340 -0.003 0.000 0.279 114 R C -0.681 175.675 176.300 0.093 0.000 1.001 114 R CA -0.865 55.310 56.100 0.126 0.000 1.027 114 R CB 1.785 32.231 30.300 0.244 0.000 1.096 114 R HN 0.384 nan 8.270 nan 0.000 0.502 115 V N 0.824 120.637 119.914 -0.167 0.000 2.864 115 V HA 0.924 5.043 4.120 -0.003 0.000 0.314 115 V C -0.339 175.055 176.094 -1.167 0.000 1.073 115 V CA -0.088 61.883 62.300 -0.549 0.000 0.956 115 V CB 1.833 33.455 31.823 -0.335 0.000 1.023 115 V HN 0.948 nan 8.190 nan 0.000 0.435 116 G N 4.450 112.001 108.800 -2.083 0.000 2.570 116 G HA2 0.583 4.541 3.960 -0.003 0.000 0.310 116 G HA3 0.583 4.541 3.960 -0.003 0.000 0.310 116 G C -1.457 172.623 174.900 -1.366 0.000 1.266 116 G CA -0.122 44.013 45.100 -1.608 0.000 0.825 116 G HN 1.485 nan 8.290 nan 0.000 0.483 117 I N -2.712 117.554 120.570 -0.507 0.000 3.002 117 I HA 0.871 5.039 4.170 -0.003 0.000 0.310 117 I C -1.109 175.229 176.117 0.368 0.000 1.087 117 I CA -1.195 60.061 61.300 -0.073 0.000 1.017 117 I CB 2.593 40.579 38.000 -0.024 0.000 1.226 117 I HN 0.471 nan 8.210 nan 0.000 0.443 118 N N 2.608 121.535 118.700 0.378 0.000 2.369 118 N HA 0.605 5.344 4.740 -0.003 0.000 0.287 118 N C -1.619 173.972 175.510 0.134 0.000 1.067 118 N CA -0.509 52.688 53.050 0.246 0.000 0.888 118 N CB 2.453 41.114 38.487 0.290 0.000 1.616 118 N HN 0.520 nan 8.380 nan 0.000 0.482 119 I N 2.361 122.925 120.570 -0.010 0.000 2.359 119 I HA 0.418 4.586 4.170 -0.003 0.000 0.294 119 I C -0.931 175.126 176.117 -0.099 0.000 0.987 119 I CA -0.424 60.910 61.300 0.057 0.000 1.225 119 I CB 0.728 38.779 38.000 0.085 0.000 1.366 119 I HN 0.322 nan 8.210 nan 0.000 0.466 120 F N 3.404 123.480 119.950 0.210 0.000 2.495 120 F HA 0.561 5.084 4.527 -0.006 0.000 0.327 120 F C 0.505 176.514 175.800 0.349 0.000 1.103 120 F CA -0.507 57.635 58.000 0.237 0.000 0.949 120 F CB 2.230 41.304 39.000 0.123 0.000 1.142 120 F HN 0.387 nan 8.300 nan 0.000 0.457 121 T N -0.312 114.575 114.554 0.556 0.000 2.930 121 T HA 0.565 4.913 4.350 -0.003 0.000 0.290 121 T C -0.310 174.595 174.700 0.342 0.000 1.052 121 T CA -1.314 61.062 62.100 0.459 0.000 1.017 121 T CB 1.475 70.480 68.868 0.228 0.000 1.137 121 T HN 0.467 nan 8.240 nan 0.000 0.511 122 R N 0.908 121.398 120.500 -0.016 0.000 2.570 122 R HA 0.253 4.591 4.340 -0.003 0.000 0.277 122 R C 0.124 176.320 176.300 -0.172 0.000 1.039 122 R CA -0.763 55.107 56.100 -0.384 0.000 1.065 122 R CB 0.211 30.211 30.300 -0.500 0.000 0.964 122 R HN 0.396 nan 8.270 nan 0.000 0.428 123 L N 0.000 121.107 121.223 -0.193 0.000 2.949 123 L HA 0.000 4.338 4.340 -0.003 0.000 0.249 123 L CA 0.000 54.779 54.840 -0.102 0.000 0.813 123 L CB 0.000 42.001 42.059 -0.097 0.000 0.961 123 L HN 0.000 nan 8.230 nan 0.000 0.502