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 2g3b_1_A DATA FIRST_RESID 2 DATA SEQUENCE SERRDAILKA SATAIAQRGI RGLRVNDVAE VAGVSPGLLY YHFKDRIGLL DATA SEQUENCE EAALNYINDR ARAYRSEGEG XGDSARDRLT RSLLGEIQDR PEVVENSLAW DATA SEQUENCE NELRASAVYE EALRDPLART TAAWVSEIAD AIVQAQATGE ISRSLDPQPT DATA SEQUENCE AVTXTALVEG LSGRWLCKEI STEDARSHLL GAIDVVXS VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.590 174.600 -0.016 0.000 1.055 2 S CA 0.000 58.163 58.200 -0.062 0.000 1.107 2 S CB 0.000 63.181 63.200 -0.031 0.000 0.593 3 E N 1.334 121.537 120.200 0.004 0.000 2.160 3 E HA -0.145 4.205 4.350 -0.000 0.000 0.195 3 E C 1.854 178.465 176.600 0.018 0.000 0.991 3 E CA 1.089 57.500 56.400 0.018 0.000 0.810 3 E CB -0.031 29.682 29.700 0.021 0.000 0.742 3 E HN 0.486 nan 8.360 nan 0.000 0.466 4 R N -0.230 120.280 120.500 0.016 0.000 2.100 4 R HA 0.055 4.395 4.340 -0.000 0.000 0.220 4 R C 2.617 178.940 176.300 0.039 0.000 1.091 4 R CA 0.716 56.840 56.100 0.040 0.000 0.986 4 R CB -0.135 30.216 30.300 0.084 0.000 0.888 4 R HN 0.093 nan 8.270 nan 0.000 0.444 5 R N 0.899 121.375 120.500 -0.040 0.000 2.083 5 R HA -0.160 4.180 4.340 -0.000 0.000 0.237 5 R C 2.079 178.413 176.300 0.057 0.000 1.137 5 R CA 1.762 57.871 56.100 0.015 0.000 0.951 5 R CB -0.451 29.754 30.300 -0.159 0.000 0.851 5 R HN 0.312 nan 8.270 nan 0.000 0.434 6 D N 0.387 120.796 120.400 0.016 0.000 2.123 6 D HA -0.176 4.464 4.640 -0.000 0.000 0.196 6 D C 1.711 177.955 176.300 -0.094 0.000 0.992 6 D CA 1.532 55.528 54.000 -0.007 0.000 0.833 6 D CB 0.122 40.976 40.800 0.090 0.000 0.954 6 D HN 0.260 nan 8.370 nan 0.000 0.455 7 A N 0.735 123.535 122.820 -0.033 0.000 1.902 7 A HA -0.118 4.202 4.320 -0.000 0.000 0.217 7 A C 2.484 180.019 177.584 -0.080 0.000 1.181 7 A CA 0.921 52.935 52.037 -0.039 0.000 0.623 7 A CB -0.664 18.335 19.000 -0.001 0.000 0.818 7 A HN 0.338 nan 8.150 nan 0.000 0.443 8 I N -0.390 120.148 120.570 -0.053 0.000 2.179 8 I HA -0.259 3.911 4.170 -0.000 0.000 0.242 8 I C 2.380 178.353 176.117 -0.241 0.000 1.088 8 I CA 1.165 62.420 61.300 -0.074 0.000 1.357 8 I CB -0.258 37.795 38.000 0.089 0.000 1.051 8 I HN 0.295 nan 8.210 nan 0.000 0.409 9 L N 0.364 121.355 121.223 -0.386 0.000 2.072 9 L HA -0.197 4.143 4.340 -0.000 0.000 0.205 9 L C 2.629 179.075 176.870 -0.706 0.000 1.079 9 L CA 1.217 55.655 54.840 -0.669 0.000 0.752 9 L CB -0.617 40.869 42.059 -0.955 0.000 0.906 9 L HN 0.224 nan 8.230 nan 0.000 0.436 10 K N 0.792 120.802 120.400 -0.650 0.000 2.032 10 K HA -0.226 4.093 4.320 -0.000 0.000 0.209 10 K C 2.088 178.623 176.600 -0.109 0.000 1.048 10 K CA 1.640 57.788 56.287 -0.231 0.000 0.927 10 K CB -0.099 32.366 32.500 -0.058 0.000 0.712 10 K HN 0.266 nan 8.250 nan 0.000 0.441 11 A N 0.489 123.235 122.820 -0.123 0.000 1.969 11 A HA -0.095 4.225 4.320 -0.000 0.000 0.218 11 A C 2.142 179.672 177.584 -0.091 0.000 1.169 11 A CA 1.851 53.840 52.037 -0.080 0.000 0.635 11 A CB -0.426 18.531 19.000 -0.071 0.000 0.810 11 A HN 0.381 nan 8.150 nan 0.000 0.445 12 S N -0.038 115.575 115.700 -0.144 0.000 2.355 12 S HA -0.005 4.465 4.470 -0.000 0.000 0.222 12 S C 2.357 176.909 174.600 -0.080 0.000 1.031 12 S CA 1.070 59.189 58.200 -0.135 0.000 0.993 12 S CB -0.496 62.575 63.200 -0.215 0.000 0.859 12 S HN 0.797 nan 8.310 nan 0.000 0.453 13 A N 1.559 124.346 122.820 -0.055 0.000 1.892 13 A HA -0.176 4.144 4.320 -0.000 0.000 0.218 13 A C 2.334 179.930 177.584 0.020 0.000 1.188 13 A CA 2.293 54.348 52.037 0.030 0.000 0.631 13 A CB -1.506 17.574 19.000 0.134 0.000 0.822 13 A HN 0.498 nan 8.150 nan 0.000 0.447 14 T N 0.286 114.844 114.554 0.006 0.000 2.708 14 T HA -0.020 4.330 4.350 -0.000 0.000 0.266 14 T C 2.245 176.939 174.700 -0.011 0.000 1.037 14 T CA 1.713 63.814 62.100 0.001 0.000 1.146 14 T CB -0.561 68.306 68.868 -0.002 0.000 0.865 14 T HN 0.637 nan 8.240 nan 0.000 0.435 15 A N 1.260 124.067 122.820 -0.022 0.000 1.883 15 A HA -0.073 4.247 4.320 -0.000 0.000 0.217 15 A C 2.308 179.879 177.584 -0.021 0.000 1.186 15 A CA 1.450 53.472 52.037 -0.025 0.000 0.624 15 A CB -0.879 18.099 19.000 -0.037 0.000 0.822 15 A HN 0.530 nan 8.150 nan 0.000 0.444 16 I N -0.239 120.318 120.570 -0.023 0.000 2.179 16 I HA -0.289 3.881 4.170 -0.000 0.000 0.242 16 I C 2.987 179.100 176.117 -0.007 0.000 1.088 16 I CA 1.137 62.425 61.300 -0.019 0.000 1.357 16 I CB -0.433 37.554 38.000 -0.022 0.000 1.051 16 I HN 0.352 nan 8.210 nan 0.000 0.409 17 A N -0.050 122.771 122.820 0.002 0.000 1.940 17 A HA -0.229 4.091 4.320 -0.000 0.000 0.219 17 A C 2.280 179.858 177.584 -0.009 0.000 1.176 17 A CA 1.610 53.649 52.037 0.003 0.000 0.631 17 A CB -0.352 18.652 19.000 0.007 0.000 0.814 17 A HN 0.424 nan 8.150 nan 0.000 0.446 18 Q N -1.459 118.334 119.800 -0.011 0.000 2.297 18 Q HA 0.124 4.464 4.340 -0.000 0.000 0.203 18 Q C 1.646 177.639 176.000 -0.012 0.000 0.931 18 Q CA 0.905 56.700 55.803 -0.015 0.000 0.885 18 Q CB 0.171 28.900 28.738 -0.015 0.000 0.991 18 Q HN 0.719 nan 8.270 nan 0.000 0.498 19 R N -0.765 119.729 120.500 -0.010 0.000 2.487 19 R HA 0.318 4.657 4.340 -0.000 0.000 0.272 19 R C 0.428 176.726 176.300 -0.002 0.000 0.928 19 R CA 0.460 56.557 56.100 -0.006 0.000 1.077 19 R CB 1.369 31.664 30.300 -0.008 0.000 1.265 19 R HN 0.217 nan 8.270 nan 0.000 0.537 20 G N 1.680 110.478 108.800 -0.005 0.000 2.855 20 G HA2 -0.255 3.705 3.960 -0.000 0.000 0.352 20 G HA3 -0.255 3.705 3.960 -0.000 0.000 0.352 20 G C 0.528 175.422 174.900 -0.011 0.000 1.415 20 G CA -0.495 44.603 45.100 -0.004 0.000 0.871 20 G HN -0.025 nan 8.290 nan 0.000 0.543 21 I N 1.397 121.956 120.570 -0.018 0.000 2.194 21 I HA -0.184 3.986 4.170 -0.000 0.000 0.246 21 I C 2.980 179.095 176.117 -0.004 0.000 1.093 21 I CA 2.594 63.879 61.300 -0.024 0.000 1.355 21 I CB -1.120 36.850 38.000 -0.050 0.000 1.046 21 I HN 0.783 nan 8.210 nan 0.000 0.413 22 R N 0.496 121.005 120.500 0.015 0.000 2.237 22 R HA -0.014 4.326 4.340 -0.000 0.000 0.219 22 R C 1.931 178.237 176.300 0.011 0.000 1.080 22 R CA 1.355 57.468 56.100 0.021 0.000 0.995 22 R CB -0.882 29.440 30.300 0.036 0.000 0.875 22 R HN 0.351 nan 8.270 nan 0.000 0.462 23 G N 1.491 110.294 108.800 0.004 0.000 2.986 23 G HA2 0.057 4.017 3.960 -0.000 0.000 0.213 23 G HA3 0.057 4.017 3.960 -0.000 0.000 0.213 23 G C 0.193 175.088 174.900 -0.008 0.000 1.156 23 G CA -0.484 44.615 45.100 -0.001 0.000 0.763 23 G HN 0.184 nan 8.290 nan 0.000 0.547 24 L N 1.693 122.908 121.223 -0.013 0.000 2.369 24 L HA 0.472 4.812 4.340 -0.000 0.000 0.279 24 L C 0.008 176.869 176.870 -0.016 0.000 1.108 24 L CA -0.255 54.571 54.840 -0.023 0.000 0.852 24 L CB 0.338 42.377 42.059 -0.034 0.000 1.169 24 L HN -0.036 nan 8.230 nan 0.000 0.452 25 R N 3.552 124.040 120.500 -0.019 0.000 2.561 25 R HA 0.315 4.655 4.340 -0.000 0.000 0.297 25 R C 0.823 177.107 176.300 -0.027 0.000 0.969 25 R CA -0.807 55.287 56.100 -0.010 0.000 0.879 25 R CB 1.975 32.273 30.300 -0.003 0.000 1.178 25 R HN 0.553 nan 8.270 nan 0.000 0.445 26 V N 2.485 122.383 119.914 -0.027 0.000 2.324 26 V HA -0.341 3.778 4.120 -0.000 0.000 0.250 26 V C 1.612 177.661 176.094 -0.074 0.000 1.060 26 V CA 2.007 64.260 62.300 -0.078 0.000 1.042 26 V CB -0.373 31.387 31.823 -0.106 0.000 0.650 26 V HN 0.661 nan 8.190 nan 0.000 0.450 27 N N 0.072 118.753 118.700 -0.032 0.000 2.166 27 N HA -0.134 4.606 4.740 -0.000 0.000 0.186 27 N C 1.530 177.026 175.510 -0.023 0.000 1.019 27 N CA 1.507 54.544 53.050 -0.021 0.000 0.856 27 N CB -0.391 38.098 38.487 0.003 0.000 0.993 27 N HN 0.521 nan 8.380 nan 0.000 0.426 28 D N -0.070 120.317 120.400 -0.022 0.000 2.103 28 D HA -0.050 4.590 4.640 -0.000 0.000 0.199 28 D C 2.084 178.365 176.300 -0.031 0.000 0.978 28 D CA 0.541 54.529 54.000 -0.021 0.000 0.829 28 D CB -0.451 40.339 40.800 -0.017 0.000 0.981 28 D HN -0.017 nan 8.370 nan 0.000 0.464 29 V N 1.934 121.821 119.914 -0.045 0.000 2.252 29 V HA -0.292 3.828 4.120 -0.000 0.000 0.249 29 V C 2.632 178.695 176.094 -0.051 0.000 1.056 29 V CA 2.129 64.394 62.300 -0.058 0.000 1.022 29 V CB -0.921 30.852 31.823 -0.084 0.000 0.641 29 V HN 0.196 nan 8.190 nan 0.000 0.445 30 A N -0.531 122.256 122.820 -0.054 0.000 1.908 30 A HA -0.227 4.093 4.320 -0.000 0.000 0.218 30 A C 2.285 179.855 177.584 -0.023 0.000 1.181 30 A CA 2.113 54.126 52.037 -0.040 0.000 0.627 30 A CB -0.626 18.340 19.000 -0.057 0.000 0.818 30 A HN 0.512 nan 8.150 nan 0.000 0.445 31 E N -0.911 119.277 120.200 -0.021 0.000 2.058 31 E HA -0.149 4.201 4.350 -0.000 0.000 0.194 31 E C 2.195 178.787 176.600 -0.012 0.000 0.997 31 E CA 1.202 57.595 56.400 -0.013 0.000 0.801 31 E CB -0.923 28.771 29.700 -0.010 0.000 0.746 31 E HN 0.483 nan 8.360 nan 0.000 0.450 32 V N 0.727 120.631 119.914 -0.017 0.000 2.324 32 V HA -0.259 3.861 4.120 -0.000 0.000 0.250 32 V C 2.399 178.485 176.094 -0.014 0.000 1.060 32 V CA 1.936 64.226 62.300 -0.016 0.000 1.042 32 V CB -0.843 30.966 31.823 -0.022 0.000 0.650 32 V HN 0.531 nan 8.190 nan 0.000 0.450 33 A N -0.878 121.932 122.820 -0.017 0.000 2.208 33 A HA 0.397 4.717 4.320 -0.000 0.000 0.209 33 A C 1.903 179.487 177.584 0.001 0.000 1.161 33 A CA 0.936 52.967 52.037 -0.011 0.000 0.782 33 A CB -0.449 18.542 19.000 -0.015 0.000 0.816 33 A HN 1.292 nan 8.150 nan 0.000 0.477 34 G N -0.892 107.909 108.800 0.001 0.000 2.176 34 G HA2 -0.090 3.870 3.960 -0.000 0.000 0.252 34 G HA3 -0.090 3.870 3.960 -0.000 0.000 0.252 34 G C 0.289 175.194 174.900 0.010 0.000 1.024 34 G CA 0.861 45.964 45.100 0.005 0.000 0.755 34 G HN 1.797 nan 8.290 nan 0.000 0.507 35 V N -3.201 116.718 119.914 0.010 0.000 3.164 35 V HA 0.983 5.103 4.120 -0.000 0.000 0.313 35 V C 0.506 176.603 176.094 0.005 0.000 1.188 35 V CA -0.118 62.192 62.300 0.016 0.000 1.058 35 V CB 1.628 33.474 31.823 0.038 0.000 1.110 35 V HN 1.464 nan 8.190 nan 0.000 0.453 36 S N -0.379 115.324 115.700 0.005 0.000 2.585 36 S HA 0.554 5.023 4.470 -0.000 0.000 0.277 36 S C -1.780 172.808 174.600 -0.020 0.000 1.241 36 S CA -0.992 57.208 58.200 -0.001 0.000 1.041 36 S CB 1.042 64.245 63.200 0.005 0.000 0.987 36 S HN 0.677 nan 8.310 nan 0.000 0.512 37 P HA -0.076 nan 4.420 nan 0.000 0.216 37 P C 1.683 178.925 177.300 -0.097 0.000 1.154 37 P CA 1.847 64.873 63.100 -0.123 0.000 0.865 37 P CB -0.401 31.287 31.700 -0.019 0.000 0.789 38 G N -0.568 108.275 108.800 0.073 0.000 2.432 38 G HA2 -0.239 3.721 3.960 -0.000 0.000 0.219 38 G HA3 -0.239 3.721 3.960 -0.000 0.000 0.219 38 G C 1.443 176.403 174.900 0.101 0.000 1.135 38 G CA 0.440 45.639 45.100 0.165 0.000 0.767 38 G HN 0.242 nan 8.290 nan 0.000 0.550 39 L N 0.236 121.476 121.223 0.028 0.000 2.093 39 L HA 0.199 4.539 4.340 -0.000 0.000 0.208 39 L C 2.534 179.434 176.870 0.050 0.000 1.085 39 L CA 1.276 56.121 54.840 0.009 0.000 0.755 39 L CB -0.365 41.709 42.059 0.025 0.000 0.904 39 L HN 0.236 nan 8.230 nan 0.000 0.435 40 L N -1.787 119.461 121.223 0.041 0.000 2.017 40 L HA -0.255 4.084 4.340 -0.000 0.000 0.208 40 L C 2.323 179.272 176.870 0.133 0.000 1.073 40 L CA 1.488 56.394 54.840 0.110 0.000 0.745 40 L CB -0.374 41.641 42.059 -0.074 0.000 0.894 40 L HN 0.260 nan 8.230 nan 0.000 0.432 41 Y N -1.655 118.733 120.300 0.146 0.000 2.242 41 Y HA -0.269 4.281 4.550 -0.000 0.000 0.291 41 Y C 2.371 178.306 175.900 0.060 0.000 1.137 41 Y CA 1.426 59.592 58.100 0.110 0.000 1.181 41 Y CB -1.058 37.450 38.460 0.080 0.000 0.989 41 Y HN 0.241 nan 8.280 nan 0.000 0.527 42 Y N 0.220 120.543 120.300 0.038 0.000 2.128 42 Y HA -0.304 4.246 4.550 -0.000 0.000 0.284 42 Y C 2.513 178.270 175.900 -0.237 0.000 1.154 42 Y CA 2.053 60.069 58.100 -0.139 0.000 1.149 42 Y CB -0.475 37.820 38.460 -0.275 0.000 0.976 42 Y HN 0.171 nan 8.280 nan 0.000 0.505 43 H N -2.183 116.752 119.070 -0.224 0.000 2.448 43 H HA 0.033 4.589 4.556 -0.000 0.000 0.292 43 H C 1.316 176.194 175.328 -0.750 0.000 1.035 43 H CA 1.582 57.232 56.048 -0.664 0.000 1.349 43 H CB -0.319 28.813 29.762 -1.051 0.000 1.425 43 H HN 0.433 nan 8.280 nan 0.000 0.539 44 F N -0.584 119.427 119.950 0.102 0.000 2.728 44 F HA 0.182 4.709 4.527 -0.000 0.000 0.314 44 F C 1.719 177.564 175.800 0.075 0.000 1.094 44 F CA 0.023 58.066 58.000 0.071 0.000 1.217 44 F CB 0.874 39.910 39.000 0.059 0.000 1.056 44 F HN -0.098 nan 8.300 nan 0.000 0.577 45 K N 0.636 121.166 120.400 0.216 0.000 6.211 45 K HA -0.298 4.022 4.320 -0.000 0.000 0.464 45 K C -0.923 175.823 176.600 0.243 0.000 0.365 45 K CA 2.199 58.586 56.287 0.166 0.000 1.948 45 K CB -1.436 31.113 32.500 0.082 0.000 0.668 45 K HN 0.543 nan 8.250 nan 0.000 0.711 46 D N -2.442 118.118 120.400 0.266 0.000 2.713 46 D HA 0.182 4.822 4.640 -0.000 0.000 0.306 46 D C 0.441 176.867 176.300 0.210 0.000 1.299 46 D CA -0.187 53.957 54.000 0.240 0.000 0.823 46 D CB 0.445 41.307 40.800 0.104 0.000 1.353 46 D HN 0.178 nan 8.370 nan 0.000 0.447 47 R N -0.525 120.073 120.500 0.164 0.000 2.083 47 R HA -0.095 4.245 4.340 -0.000 0.000 0.237 47 R C 1.787 178.113 176.300 0.045 0.000 1.137 47 R CA 1.337 57.493 56.100 0.094 0.000 0.951 47 R CB -0.455 29.892 30.300 0.077 0.000 0.851 47 R HN 0.465 nan 8.270 nan 0.000 0.434 48 I N 0.980 121.578 120.570 0.046 0.000 2.315 48 I HA -0.063 4.107 4.170 -0.000 0.000 0.248 48 I C 2.078 178.216 176.117 0.035 0.000 1.117 48 I CA 1.777 63.092 61.300 0.024 0.000 1.404 48 I CB -0.734 37.278 38.000 0.019 0.000 1.071 48 I HN 0.345 nan 8.210 nan 0.000 0.419 49 G N 0.337 109.183 108.800 0.077 0.000 2.440 49 G HA2 -0.278 3.682 3.960 -0.000 0.000 0.218 49 G HA3 -0.278 3.682 3.960 -0.000 0.000 0.218 49 G C 1.649 176.608 174.900 0.097 0.000 1.154 49 G CA 1.038 46.211 45.100 0.122 0.000 0.767 49 G HN 0.435 nan 8.290 nan 0.000 0.552 50 L N 0.381 121.619 121.223 0.025 0.000 2.012 50 L HA 0.035 4.375 4.340 -0.000 0.000 0.210 50 L C 2.708 179.446 176.870 -0.220 0.000 1.073 50 L CA 1.513 56.215 54.840 -0.230 0.000 0.748 50 L CB -0.439 41.508 42.059 -0.187 0.000 0.891 50 L HN 0.227 nan 8.230 nan 0.000 0.431 51 L N -0.768 120.393 121.223 -0.105 0.000 2.072 51 L HA -0.182 4.158 4.340 -0.000 0.000 0.205 51 L C 2.569 179.402 176.870 -0.062 0.000 1.079 51 L CA 1.551 56.337 54.840 -0.090 0.000 0.752 51 L CB -0.661 41.357 42.059 -0.068 0.000 0.906 51 L HN 0.428 nan 8.230 nan 0.000 0.436 52 E N 0.688 120.871 120.200 -0.027 0.000 2.049 52 E HA -0.299 4.051 4.350 -0.000 0.000 0.198 52 E C 2.175 178.792 176.600 0.028 0.000 1.007 52 E CA 1.606 58.012 56.400 0.010 0.000 0.809 52 E CB -0.054 29.669 29.700 0.039 0.000 0.749 52 E HN 0.448 nan 8.360 nan 0.000 0.450 53 A N 0.835 123.662 122.820 0.012 0.000 1.969 53 A HA -0.044 4.276 4.320 -0.000 0.000 0.218 53 A C 2.344 179.926 177.584 -0.003 0.000 1.169 53 A CA 1.709 53.764 52.037 0.032 0.000 0.635 53 A CB -0.653 18.375 19.000 0.046 0.000 0.810 53 A HN 0.443 nan 8.150 nan 0.000 0.445 54 A N -0.261 122.506 122.820 -0.089 0.000 1.898 54 A HA 0.017 4.337 4.320 -0.000 0.000 0.216 54 A C 2.130 179.775 177.584 0.102 0.000 1.181 54 A CA 1.315 53.339 52.037 -0.022 0.000 0.620 54 A CB -0.588 18.355 19.000 -0.094 0.000 0.819 54 A HN 0.447 nan 8.150 nan 0.000 0.442 55 L N -0.028 121.234 121.223 0.066 0.000 2.013 55 L HA -0.281 4.059 4.340 -0.000 0.000 0.212 55 L C 2.400 179.394 176.870 0.207 0.000 1.073 55 L CA 1.633 56.550 54.840 0.128 0.000 0.753 55 L CB -0.555 41.531 42.059 0.045 0.000 0.890 55 L HN 0.398 nan 8.230 nan 0.000 0.432 56 N N -1.234 117.563 118.700 0.162 0.000 2.188 56 N HA -0.223 4.517 4.740 -0.000 0.000 0.184 56 N C 1.724 177.321 175.510 0.145 0.000 1.018 56 N CA 1.127 54.269 53.050 0.153 0.000 0.858 56 N CB -0.380 38.186 38.487 0.133 0.000 0.989 56 N HN 0.319 nan 8.380 nan 0.000 0.426 57 Y N 1.836 122.165 120.300 0.048 0.000 2.081 57 Y HA -0.159 4.391 4.550 -0.000 0.000 0.280 57 Y C 2.225 178.146 175.900 0.035 0.000 1.163 57 Y CA 1.529 59.649 58.100 0.033 0.000 1.135 57 Y CB -0.473 37.993 38.460 0.010 0.000 0.970 57 Y HN -0.029 nan 8.280 nan 0.000 0.498 58 I N 0.138 120.785 120.570 0.129 0.000 2.208 58 I HA -0.349 3.821 4.170 -0.000 0.000 0.245 58 I C 2.294 178.370 176.117 -0.068 0.000 1.097 58 I CA 1.851 63.185 61.300 0.058 0.000 1.363 58 I CB -0.545 37.583 38.000 0.213 0.000 1.051 58 I HN 0.296 nan 8.210 nan 0.000 0.413 59 N N 0.949 119.639 118.700 -0.016 0.000 2.120 59 N HA -0.207 4.533 4.740 -0.000 0.000 0.188 59 N C 1.469 176.890 175.510 -0.149 0.000 1.024 59 N CA 1.634 54.603 53.050 -0.135 0.000 0.852 59 N CB -0.112 38.368 38.487 -0.011 0.000 1.003 59 N HN 0.181 nan 8.380 nan 0.000 0.424 60 D N -0.081 120.250 120.400 -0.114 0.000 2.123 60 D HA -0.156 4.484 4.640 -0.000 0.000 0.196 60 D C 1.953 178.139 176.300 -0.191 0.000 0.992 60 D CA 0.820 54.736 54.000 -0.139 0.000 0.833 60 D CB -0.253 40.466 40.800 -0.135 0.000 0.954 60 D HN 0.302 nan 8.370 nan 0.000 0.455 61 R N 0.348 120.689 120.500 -0.263 0.000 2.081 61 R HA -0.083 4.257 4.340 -0.000 0.000 0.235 61 R C 2.166 178.450 176.300 -0.027 0.000 1.131 61 R CA 1.454 57.441 56.100 -0.189 0.000 0.960 61 R CB -0.161 30.005 30.300 -0.224 0.000 0.856 61 R HN 0.132 nan 8.270 nan 0.000 0.436 62 A N 0.580 123.338 122.820 -0.103 0.000 1.902 62 A HA -0.187 4.133 4.320 -0.000 0.000 0.217 62 A C 2.124 179.642 177.584 -0.108 0.000 1.181 62 A CA 1.459 53.417 52.037 -0.131 0.000 0.623 62 A CB -0.552 18.205 19.000 -0.405 0.000 0.818 62 A HN 0.339 nan 8.150 nan 0.000 0.443 63 R N -0.401 120.008 120.500 -0.152 0.000 2.103 63 R HA -0.203 4.137 4.340 -0.000 0.000 0.242 63 R C 2.307 178.555 176.300 -0.086 0.000 1.142 63 R CA 1.629 57.666 56.100 -0.105 0.000 0.960 63 R CB -0.448 29.800 30.300 -0.087 0.000 0.858 63 R HN 0.481 nan 8.270 nan 0.000 0.439 64 A N -0.258 122.488 122.820 -0.123 0.000 1.908 64 A HA -0.205 4.115 4.320 -0.000 0.000 0.218 64 A C 1.879 179.319 177.584 -0.241 0.000 1.181 64 A CA 1.474 53.389 52.037 -0.204 0.000 0.627 64 A CB -0.756 18.062 19.000 -0.304 0.000 0.818 64 A HN 0.523 nan 8.150 nan 0.000 0.445 65 Y N -0.719 119.519 120.300 -0.102 0.000 2.395 65 Y HA -0.025 4.525 4.550 -0.000 0.000 0.293 65 Y C 2.580 178.430 175.900 -0.082 0.000 1.123 65 Y CA 1.116 59.164 58.100 -0.088 0.000 1.227 65 Y CB -0.090 38.312 38.460 -0.097 0.000 1.012 65 Y HN 0.196 nan 8.280 nan 0.000 0.552 66 R N -0.335 120.186 120.500 0.035 0.000 2.148 66 R HA -0.085 4.255 4.340 -0.000 0.000 0.227 66 R C 1.719 178.020 176.300 0.002 0.000 1.103 66 R CA 1.526 57.632 56.100 0.010 0.000 0.983 66 R CB -0.253 30.044 30.300 -0.006 0.000 0.874 66 R HN 0.324 nan 8.270 nan 0.000 0.451 67 S N -0.566 115.121 115.700 -0.021 0.000 2.559 67 S HA 0.063 4.533 4.470 -0.000 0.000 0.226 67 S C 0.343 174.919 174.600 -0.040 0.000 1.000 67 S CA -0.561 57.623 58.200 -0.027 0.000 0.948 67 S CB 0.367 63.548 63.200 -0.033 0.000 0.870 67 S HN 0.167 nan 8.310 nan 0.000 0.497 68 E N 1.494 121.665 120.200 -0.048 0.000 2.493 68 E HA 0.315 4.665 4.350 -0.000 0.000 0.255 68 E C 1.121 177.703 176.600 -0.031 0.000 0.999 68 E CA 0.968 57.333 56.400 -0.058 0.000 0.934 68 E CB -0.378 29.285 29.700 -0.060 0.000 0.940 68 E HN 0.608 nan 8.360 nan 0.000 0.473 69 G N 1.696 110.476 108.800 -0.034 0.000 2.175 69 G HA2 -0.337 3.623 3.960 -0.000 0.000 0.244 69 G HA3 -0.337 3.623 3.960 -0.000 0.000 0.244 69 G C 0.343 175.231 174.900 -0.019 0.000 0.982 69 G CA 0.270 45.356 45.100 -0.023 0.000 0.641 69 G HN 0.867 nan 8.290 nan 0.000 0.527 70 E N 0.139 120.326 120.200 -0.022 0.000 2.478 70 E HA 0.574 4.924 4.350 -0.000 0.000 0.262 70 E C 2.110 178.702 176.600 -0.014 0.000 1.243 70 E CA 1.274 57.664 56.400 -0.017 0.000 1.039 70 E CB -0.322 29.366 29.700 -0.019 0.000 0.983 70 E HN 2.409 nan 8.360 nan 0.000 0.479 74 D N 0.248 120.645 120.400 -0.006 0.000 2.201 74 D HA 0.302 4.942 4.640 -0.000 0.000 0.209 74 D C 1.835 178.132 176.300 -0.005 0.000 0.961 74 D CA 1.268 55.265 54.000 -0.005 0.000 0.861 74 D CB -0.080 40.717 40.800 -0.005 0.000 0.997 74 D HN 0.915 nan 8.370 nan 0.000 0.486 75 S N -1.178 114.520 115.700 -0.005 0.000 2.596 75 S HA 0.507 4.977 4.470 -0.000 0.000 0.260 75 S C 1.815 176.412 174.600 -0.004 0.000 1.336 75 S CA 0.308 58.505 58.200 -0.005 0.000 0.993 75 S CB 1.506 64.703 63.200 -0.005 0.000 0.923 75 S HN 0.776 nan 8.310 nan 0.000 0.567 76 A N 0.945 123.762 122.820 -0.005 0.000 1.930 76 A HA -0.027 4.293 4.320 -0.000 0.000 0.217 76 A C 2.336 179.917 177.584 -0.005 0.000 1.175 76 A CA 1.314 53.348 52.037 -0.005 0.000 0.627 76 A CB -0.813 18.184 19.000 -0.006 0.000 0.815 76 A HN 0.906 nan 8.150 nan 0.000 0.443 77 R N -0.200 120.296 120.500 -0.006 0.000 2.083 77 R HA -0.177 4.163 4.340 -0.000 0.000 0.237 77 R C 1.538 177.835 176.300 -0.005 0.000 1.137 77 R CA 1.891 57.988 56.100 -0.006 0.000 0.951 77 R CB -0.364 29.933 30.300 -0.006 0.000 0.851 77 R HN 0.506 nan 8.270 nan 0.000 0.434 78 D N -0.164 120.233 120.400 -0.005 0.000 2.104 78 D HA -0.183 4.457 4.640 -0.000 0.000 0.194 78 D C 2.062 178.360 176.300 -0.003 0.000 0.994 78 D CA 1.356 55.353 54.000 -0.005 0.000 0.830 78 D CB -0.156 40.641 40.800 -0.005 0.000 0.959 78 D HN 0.304 nan 8.370 nan 0.000 0.452 79 R N 0.123 120.622 120.500 -0.002 0.000 2.073 79 R HA 0.044 4.384 4.340 -0.000 0.000 0.229 79 R C 2.655 178.959 176.300 0.006 0.000 1.120 79 R CA 0.355 56.456 56.100 0.001 0.000 0.967 79 R CB -0.348 29.953 30.300 0.001 0.000 0.862 79 R HN 0.189 nan 8.270 nan 0.000 0.436 80 L N 0.238 121.462 121.223 0.003 0.000 2.017 80 L HA -0.192 4.148 4.340 -0.000 0.000 0.208 80 L C 2.255 179.128 176.870 0.005 0.000 1.073 80 L CA 1.529 56.372 54.840 0.004 0.000 0.745 80 L CB -0.558 41.498 42.059 -0.004 0.000 0.894 80 L HN 0.287 nan 8.230 nan 0.000 0.432 81 T N -1.037 113.517 114.554 -0.001 0.000 2.708 81 T HA -0.256 4.094 4.350 -0.000 0.000 0.266 81 T C 1.945 176.643 174.700 -0.003 0.000 1.037 81 T CA 1.509 63.606 62.100 -0.004 0.000 1.146 81 T CB -0.239 68.624 68.868 -0.008 0.000 0.865 81 T HN 0.288 nan 8.240 nan 0.000 0.435 82 R N 0.717 121.217 120.500 -0.000 0.000 2.091 82 R HA -0.111 4.229 4.340 -0.000 0.000 0.238 82 R C 2.724 179.030 176.300 0.010 0.000 1.136 82 R CA 1.837 57.938 56.100 0.001 0.000 0.959 82 R CB -0.539 29.761 30.300 0.001 0.000 0.856 82 R HN 0.338 nan 8.270 nan 0.000 0.437 83 S N 0.378 116.091 115.700 0.022 0.000 2.348 83 S HA -0.114 4.356 4.470 -0.000 0.000 0.221 83 S C 2.025 176.661 174.600 0.060 0.000 1.033 83 S CA 1.429 59.657 58.200 0.047 0.000 1.010 83 S CB -0.243 62.998 63.200 0.069 0.000 0.891 83 S HN 0.399 nan 8.310 nan 0.000 0.442 84 L N 0.378 121.632 121.223 0.050 0.000 2.056 84 L HA -0.018 4.322 4.340 -0.000 0.000 0.207 84 L C 2.440 179.308 176.870 -0.003 0.000 1.078 84 L CA 0.693 55.563 54.840 0.050 0.000 0.749 84 L CB -0.467 41.608 42.059 0.028 0.000 0.901 84 L HN 0.296 nan 8.230 nan 0.000 0.433 85 L N -0.064 121.143 121.223 -0.027 0.000 2.156 85 L HA -0.012 4.328 4.340 -0.000 0.000 0.208 85 L C 2.555 179.372 176.870 -0.089 0.000 1.095 85 L CA 1.541 56.339 54.840 -0.071 0.000 0.770 85 L CB -1.209 40.814 42.059 -0.060 0.000 0.914 85 L HN 0.177 nan 8.230 nan 0.000 0.439 86 G N -0.998 107.774 108.800 -0.047 0.000 2.479 86 G HA2 -0.220 3.739 3.960 -0.000 0.000 0.220 86 G HA3 -0.220 3.739 3.960 -0.000 0.000 0.220 86 G C 1.430 176.267 174.900 -0.105 0.000 1.115 86 G CA 0.433 45.511 45.100 -0.036 0.000 0.757 86 G HN 0.346 nan 8.290 nan 0.000 0.560 87 E N -0.180 119.938 120.200 -0.136 0.000 2.274 87 E HA 0.042 4.392 4.350 -0.000 0.000 0.194 87 E C 0.648 177.080 176.600 -0.280 0.000 0.996 87 E CA 0.448 56.726 56.400 -0.204 0.000 0.840 87 E CB 0.330 29.945 29.700 -0.142 0.000 0.772 87 E HN 0.445 nan 8.360 nan 0.000 0.491 88 I N 1.766 122.115 120.570 -0.368 0.000 2.493 88 I HA 0.197 4.367 4.170 -0.000 0.000 0.279 88 I C -0.631 175.169 176.117 -0.527 0.000 1.045 88 I CA -0.255 60.603 61.300 -0.736 0.000 1.106 88 I CB 0.924 38.367 38.000 -0.929 0.000 1.216 88 I HN -0.260 nan 8.210 nan 0.000 0.459 89 Q N 4.199 123.807 119.800 -0.320 0.000 2.353 89 Q HA 0.280 4.620 4.340 -0.000 0.000 0.275 89 Q C -1.470 174.627 176.000 0.161 0.000 1.029 89 Q CA -0.974 54.784 55.803 -0.075 0.000 0.848 89 Q CB 2.933 31.617 28.738 -0.091 0.000 1.390 89 Q HN 0.338 nan 8.270 nan 0.000 0.401 90 D N 2.643 123.139 120.400 0.160 0.000 2.801 90 D HA 0.127 4.767 4.640 -0.000 0.000 0.232 90 D C -0.471 175.872 176.300 0.072 0.000 1.128 90 D CA 0.323 54.424 54.000 0.169 0.000 1.003 90 D CB 0.154 41.030 40.800 0.126 0.000 1.110 90 D HN 0.127 nan 8.370 nan 0.000 0.477 91 R N 0.711 121.235 120.500 0.039 0.000 2.621 91 R HA 0.268 4.608 4.340 -0.000 0.000 0.292 91 R C -1.816 174.464 176.300 -0.034 0.000 0.969 91 R CA -1.702 54.392 56.100 -0.010 0.000 0.887 91 R CB 2.045 32.312 30.300 -0.054 0.000 1.180 91 R HN -0.132 nan 8.270 nan 0.000 0.450 92 P HA -0.190 nan 4.420 nan 0.000 0.215 92 P C 0.630 177.911 177.300 -0.033 0.000 1.157 92 P CA 1.358 64.448 63.100 -0.017 0.000 0.874 92 P CB 0.336 32.038 31.700 0.004 0.000 0.790 93 E N -0.621 119.558 120.200 -0.036 0.000 2.077 93 E HA -0.104 4.245 4.350 -0.000 0.000 0.193 93 E C 1.985 178.489 176.600 -0.159 0.000 0.989 93 E CA 1.059 57.433 56.400 -0.043 0.000 0.800 93 E CB -0.487 29.254 29.700 0.069 0.000 0.746 93 E HN 0.055 nan 8.360 nan 0.000 0.452 94 V N 0.897 120.613 119.914 -0.331 0.000 2.427 94 V HA -0.201 3.919 4.120 -0.000 0.000 0.248 94 V C 2.339 178.405 176.094 -0.046 0.000 1.051 94 V CA 1.111 63.220 62.300 -0.318 0.000 1.048 94 V CB -0.255 31.310 31.823 -0.430 0.000 0.666 94 V HN 0.110 nan 8.190 nan 0.000 0.456 95 V N -0.108 119.806 119.914 -0.001 0.000 2.307 95 V HA -0.272 3.848 4.120 -0.000 0.000 0.245 95 V C 2.467 178.538 176.094 -0.039 0.000 1.045 95 V CA 2.327 64.615 62.300 -0.019 0.000 1.024 95 V CB -0.494 31.260 31.823 -0.114 0.000 0.651 95 V HN 0.648 nan 8.190 nan 0.000 0.449 96 E N 0.219 120.400 120.200 -0.033 0.000 2.058 96 E HA -0.276 4.073 4.350 -0.000 0.000 0.194 96 E C 2.104 178.718 176.600 0.023 0.000 0.997 96 E CA 1.575 57.970 56.400 -0.008 0.000 0.801 96 E CB -0.101 29.602 29.700 0.006 0.000 0.746 96 E HN 0.549 nan 8.360 nan 0.000 0.450 97 N N 0.249 118.956 118.700 0.012 0.000 2.104 97 N HA -0.160 4.580 4.740 -0.000 0.000 0.190 97 N C 1.855 177.411 175.510 0.076 0.000 1.024 97 N CA 1.346 54.414 53.050 0.029 0.000 0.853 97 N CB -0.612 37.839 38.487 -0.061 0.000 1.008 97 N HN 0.055 nan 8.380 nan 0.000 0.424 98 S N 0.260 116.000 115.700 0.067 0.000 2.356 98 S HA 0.033 4.503 4.470 -0.000 0.000 0.223 98 S C 2.032 176.726 174.600 0.156 0.000 1.032 98 S CA 0.634 58.919 58.200 0.142 0.000 1.005 98 S CB -0.237 63.124 63.200 0.269 0.000 0.867 98 S HN 0.224 nan 8.310 nan 0.000 0.449 99 L N 1.140 122.405 121.223 0.071 0.000 2.012 99 L HA -0.116 4.223 4.340 -0.000 0.000 0.210 99 L C 2.947 179.862 176.870 0.075 0.000 1.073 99 L CA 1.459 56.325 54.840 0.043 0.000 0.748 99 L CB -0.700 41.351 42.059 -0.013 0.000 0.891 99 L HN 0.407 nan 8.230 nan 0.000 0.431 100 A N -0.792 122.082 122.820 0.090 0.000 1.902 100 A HA -0.262 4.058 4.320 -0.000 0.000 0.217 100 A C 2.183 179.838 177.584 0.118 0.000 1.181 100 A CA 1.402 53.490 52.037 0.085 0.000 0.623 100 A CB -1.004 18.052 19.000 0.094 0.000 0.818 100 A HN 0.674 nan 8.150 nan 0.000 0.443 101 W N 1.133 122.428 121.300 -0.008 0.000 2.379 101 W HA -0.167 4.493 4.660 -0.000 0.000 0.307 101 W C 2.140 178.670 176.519 0.018 0.000 1.200 101 W CA 1.720 59.064 57.345 -0.002 0.000 1.297 101 W CB -0.496 28.950 29.460 -0.023 0.000 1.140 101 W HN 0.529 nan 8.180 nan 0.000 0.507 102 N N 0.462 119.306 118.700 0.240 0.000 2.060 102 N HA -0.233 4.507 4.740 -0.000 0.000 0.195 102 N C 1.511 177.032 175.510 0.019 0.000 1.028 102 N CA 1.871 55.004 53.050 0.138 0.000 0.861 102 N CB -0.296 38.274 38.487 0.137 0.000 1.029 102 N HN 0.169 nan 8.380 nan 0.000 0.428 103 E N 0.899 121.099 120.200 0.000 0.000 2.051 103 E HA -0.139 4.211 4.350 -0.000 0.000 0.192 103 E C 2.335 178.868 176.600 -0.111 0.000 0.991 103 E CA 0.625 57.003 56.400 -0.037 0.000 0.799 103 E CB -0.399 29.287 29.700 -0.023 0.000 0.748 103 E HN 0.442 nan 8.360 nan 0.000 0.449 104 L N 0.550 121.670 121.223 -0.172 0.000 2.046 104 L HA -0.191 4.148 4.340 -0.000 0.000 0.208 104 L C 2.724 179.401 176.870 -0.321 0.000 1.077 104 L CA 1.215 55.893 54.840 -0.270 0.000 0.747 104 L CB -0.399 41.441 42.059 -0.366 0.000 0.896 104 L HN 0.043 nan 8.230 nan 0.000 0.432 105 R N 0.752 121.034 120.500 -0.364 0.000 2.083 105 R HA -0.152 4.188 4.340 -0.000 0.000 0.237 105 R C 2.181 178.389 176.300 -0.153 0.000 1.137 105 R CA 1.818 57.758 56.100 -0.267 0.000 0.951 105 R CB -0.677 29.513 30.300 -0.183 0.000 0.851 105 R HN 0.300 nan 8.270 nan 0.000 0.434 106 A N -0.625 122.131 122.820 -0.107 0.000 1.930 106 A HA -0.076 4.244 4.320 -0.000 0.000 0.217 106 A C 2.255 179.724 177.584 -0.191 0.000 1.175 106 A CA 1.838 53.838 52.037 -0.061 0.000 0.627 106 A CB -0.621 18.388 19.000 0.016 0.000 0.815 106 A HN 0.443 nan 8.150 nan 0.000 0.443 107 S N -0.371 115.151 115.700 -0.297 0.000 2.406 107 S HA 0.097 4.567 4.470 -0.000 0.000 0.228 107 S C 2.134 176.342 174.600 -0.653 0.000 1.020 107 S CA 0.788 58.623 58.200 -0.608 0.000 0.965 107 S CB -0.275 62.711 63.200 -0.356 0.000 0.798 107 S HN 0.762 nan 8.310 nan 0.000 0.488 108 A N 1.017 123.615 122.820 -0.370 0.000 2.172 108 A HA 0.022 4.342 4.320 -0.000 0.000 0.216 108 A C 2.117 179.568 177.584 -0.221 0.000 1.154 108 A CA 0.779 52.657 52.037 -0.266 0.000 0.701 108 A CB -0.613 18.269 19.000 -0.198 0.000 0.789 108 A HN 0.340 nan 8.150 nan 0.000 0.465 109 V N -0.923 118.849 119.914 -0.235 0.000 2.295 109 V HA -0.273 3.847 4.120 -0.000 0.000 0.246 109 V C 2.278 178.362 176.094 -0.016 0.000 1.049 109 V CA 2.230 64.484 62.300 -0.076 0.000 1.024 109 V CB -0.983 30.861 31.823 0.035 0.000 0.648 109 V HN 0.903 nan 8.190 nan 0.000 0.447 110 Y N -1.145 119.146 120.300 -0.016 0.000 2.444 110 Y HA 0.485 5.035 4.550 -0.000 0.000 0.249 110 Y C 0.692 176.583 175.900 -0.014 0.000 1.134 110 Y CA -0.671 57.422 58.100 -0.013 0.000 1.261 110 Y CB 0.064 38.518 38.460 -0.010 0.000 1.143 110 Y HN 0.110 nan 8.280 nan 0.000 0.523 111 E N 2.694 122.753 120.200 -0.236 0.000 2.070 111 E HA 0.045 4.395 4.350 -0.000 0.000 0.261 111 E C 0.228 176.774 176.600 -0.091 0.000 0.926 111 E CA -0.033 56.298 56.400 -0.115 0.000 0.760 111 E CB 1.502 31.101 29.700 -0.169 0.000 1.133 111 E HN 0.664 nan 8.360 nan 0.000 0.420 112 E N 2.966 123.144 120.200 -0.037 0.000 2.204 112 E HA -0.183 4.167 4.350 -0.000 0.000 0.195 112 E C 1.520 178.099 176.600 -0.035 0.000 0.990 112 E CA 1.194 57.575 56.400 -0.031 0.000 0.821 112 E CB 0.208 29.904 29.700 -0.007 0.000 0.750 112 E HN 0.455 nan 8.360 nan 0.000 0.477 113 A N 0.967 123.768 122.820 -0.031 0.000 2.019 113 A HA -0.105 4.215 4.320 -0.000 0.000 0.219 113 A C 2.134 179.694 177.584 -0.040 0.000 1.164 113 A CA 0.774 52.795 52.037 -0.026 0.000 0.644 113 A CB -0.476 18.514 19.000 -0.017 0.000 0.805 113 A HN 0.389 nan 8.150 nan 0.000 0.449 114 L N -1.232 119.951 121.223 -0.067 0.000 2.376 114 L HA -0.105 4.235 4.340 -0.000 0.000 0.219 114 L C 2.713 179.531 176.870 -0.087 0.000 1.133 114 L CA 0.632 55.418 54.840 -0.090 0.000 0.816 114 L CB -0.286 41.691 42.059 -0.136 0.000 0.933 114 L HN 0.427 nan 8.230 nan 0.000 0.449 115 R N -0.269 120.189 120.500 -0.070 0.000 2.066 115 R HA -0.151 4.188 4.340 -0.000 0.000 0.232 115 R C 1.790 178.069 176.300 -0.035 0.000 1.131 115 R CA 1.525 57.590 56.100 -0.058 0.000 0.955 115 R CB -0.221 30.054 30.300 -0.041 0.000 0.851 115 R HN 0.292 nan 8.270 nan 0.000 0.432 116 D N -0.268 120.119 120.400 -0.021 0.000 2.084 116 D HA -0.082 4.558 4.640 -0.000 0.000 0.194 116 D C -0.920 175.382 176.300 0.004 0.000 0.990 116 D CA 1.164 55.163 54.000 -0.003 0.000 0.826 116 D CB -1.396 39.406 40.800 0.003 0.000 0.971 116 D HN 0.139 nan 8.370 nan 0.000 0.453 117 P HA -0.113 nan 4.420 nan 0.000 0.215 117 P C 1.801 179.103 177.300 0.003 0.000 1.157 117 P CA 0.668 63.772 63.100 0.006 0.000 0.868 117 P CB -0.026 31.670 31.700 -0.007 0.000 0.788 118 L N -0.021 121.172 121.223 -0.049 0.000 2.042 118 L HA -0.100 4.240 4.340 -0.000 0.000 0.210 118 L C 2.299 179.181 176.870 0.020 0.000 1.076 118 L CA 2.083 56.869 54.840 -0.090 0.000 0.749 118 L CB -1.657 40.287 42.059 -0.192 0.000 0.893 118 L HN -0.098 nan 8.230 nan 0.000 0.432 119 A N -0.563 122.272 122.820 0.024 0.000 1.933 119 A HA -0.220 4.100 4.320 -0.000 0.000 0.218 119 A C 2.458 180.097 177.584 0.091 0.000 1.175 119 A CA 1.834 53.907 52.037 0.059 0.000 0.628 119 A CB -0.513 18.507 19.000 0.033 0.000 0.814 119 A HN 0.511 nan 8.150 nan 0.000 0.444 120 R N -1.222 119.327 120.500 0.080 0.000 2.073 120 R HA -0.057 4.283 4.340 -0.000 0.000 0.229 120 R C 2.271 178.654 176.300 0.139 0.000 1.120 120 R CA 1.730 57.885 56.100 0.091 0.000 0.967 120 R CB -0.597 29.745 30.300 0.071 0.000 0.862 120 R HN 0.526 nan 8.270 nan 0.000 0.436 121 T N 0.166 114.826 114.554 0.176 0.000 2.777 121 T HA -0.095 4.255 4.350 -0.000 0.000 0.266 121 T C 1.803 176.737 174.700 0.390 0.000 1.040 121 T CA 1.701 63.964 62.100 0.272 0.000 1.141 121 T CB -0.228 68.831 68.868 0.318 0.000 0.868 121 T HN 0.282 nan 8.240 nan 0.000 0.444 122 T N 2.068 116.886 114.554 0.440 0.000 2.788 122 T HA -0.023 4.327 4.350 -0.000 0.000 0.268 122 T C 2.398 177.273 174.700 0.292 0.000 1.044 122 T CA 1.106 63.511 62.100 0.508 0.000 1.139 122 T CB -0.502 68.624 68.868 0.430 0.000 0.867 122 T HN 0.430 nan 8.240 nan 0.000 0.454 123 A N 1.381 124.315 122.820 0.190 0.000 1.933 123 A HA 0.155 4.475 4.320 -0.000 0.000 0.218 123 A C 2.629 180.283 177.584 0.117 0.000 1.175 123 A CA 1.768 53.872 52.037 0.112 0.000 0.628 123 A CB -1.008 18.042 19.000 0.082 0.000 0.814 123 A HN 0.509 nan 8.150 nan 0.000 0.444 124 A N -1.378 121.537 122.820 0.157 0.000 1.902 124 A HA -0.139 4.181 4.320 -0.000 0.000 0.217 124 A C 1.969 179.672 177.584 0.199 0.000 1.181 124 A CA 1.632 53.757 52.037 0.147 0.000 0.623 124 A CB -0.819 18.265 19.000 0.139 0.000 0.818 124 A HN 0.856 nan 8.150 nan 0.000 0.443 125 W N 0.955 122.264 121.300 0.015 0.000 2.354 125 W HA -0.150 4.510 4.660 -0.000 0.000 0.315 125 W C 2.025 178.533 176.519 -0.019 0.000 1.206 125 W CA 1.770 59.097 57.345 -0.030 0.000 1.290 125 W CB -0.958 28.453 29.460 -0.082 0.000 1.152 125 W HN 0.111 nan 8.180 nan 0.000 0.489 126 V N 0.623 120.499 119.914 -0.062 0.000 2.324 126 V HA -0.351 3.769 4.120 -0.000 0.000 0.250 126 V C 2.656 178.698 176.094 -0.086 0.000 1.060 126 V CA 2.443 64.619 62.300 -0.207 0.000 1.042 126 V CB -1.538 30.203 31.823 -0.136 0.000 0.650 126 V HN 0.337 nan 8.190 nan 0.000 0.450 127 S N -0.865 114.833 115.700 -0.003 0.000 2.399 127 S HA -0.219 4.251 4.470 -0.000 0.000 0.231 127 S C 1.902 176.512 174.600 0.016 0.000 1.022 127 S CA 1.785 59.991 58.200 0.010 0.000 0.983 127 S CB -0.236 62.983 63.200 0.032 0.000 0.803 127 S HN 0.762 nan 8.310 nan 0.000 0.480 128 E N 0.494 120.722 120.200 0.047 0.000 2.077 128 E HA -0.101 4.249 4.350 -0.000 0.000 0.193 128 E C 1.979 178.593 176.600 0.023 0.000 0.989 128 E CA 1.208 57.639 56.400 0.053 0.000 0.800 128 E CB -0.138 29.627 29.700 0.109 0.000 0.746 128 E HN 0.462 nan 8.360 nan 0.000 0.452 129 I N 1.186 121.751 120.570 -0.009 0.000 2.233 129 I HA -0.172 3.998 4.170 -0.000 0.000 0.243 129 I C 2.562 178.651 176.117 -0.045 0.000 1.093 129 I CA 1.003 62.277 61.300 -0.044 0.000 1.380 129 I CB -1.394 36.531 38.000 -0.125 0.000 1.067 129 I HN 0.022 nan 8.210 nan 0.000 0.413 130 A N 0.824 123.612 122.820 -0.053 0.000 1.892 130 A HA -0.315 4.005 4.320 -0.000 0.000 0.218 130 A C 2.131 179.702 177.584 -0.022 0.000 1.188 130 A CA 2.468 54.481 52.037 -0.039 0.000 0.631 130 A CB -0.978 18.000 19.000 -0.036 0.000 0.822 130 A HN 0.455 nan 8.150 nan 0.000 0.447 131 D N -0.524 119.869 120.400 -0.011 0.000 2.117 131 D HA -0.036 4.604 4.640 -0.000 0.000 0.197 131 D C 2.036 178.333 176.300 -0.005 0.000 0.987 131 D CA 1.658 55.655 54.000 -0.005 0.000 0.829 131 D CB -0.223 40.579 40.800 0.003 0.000 0.961 131 D HN 0.360 nan 8.370 nan 0.000 0.460 132 A N 0.201 123.018 122.820 -0.005 0.000 1.883 132 A HA -0.172 4.148 4.320 -0.000 0.000 0.217 132 A C 2.434 180.012 177.584 -0.010 0.000 1.186 132 A CA 1.572 53.606 52.037 -0.005 0.000 0.624 132 A CB -0.912 18.086 19.000 -0.003 0.000 0.822 132 A HN 0.400 nan 8.150 nan 0.000 0.444 133 I N -0.430 120.131 120.570 -0.016 0.000 2.179 133 I HA -0.216 3.954 4.170 -0.000 0.000 0.242 133 I C 2.347 178.456 176.117 -0.014 0.000 1.088 133 I CA 1.230 62.520 61.300 -0.018 0.000 1.357 133 I CB -0.374 37.611 38.000 -0.025 0.000 1.051 133 I HN 0.166 nan 8.210 nan 0.000 0.409 134 V N 0.317 120.223 119.914 -0.013 0.000 2.332 134 V HA -0.281 3.839 4.120 -0.000 0.000 0.248 134 V C 2.525 178.614 176.094 -0.008 0.000 1.055 134 V CA 1.605 63.899 62.300 -0.010 0.000 1.038 134 V CB -0.756 31.062 31.823 -0.008 0.000 0.651 134 V HN 0.441 nan 8.190 nan 0.000 0.450 135 Q N 0.135 119.931 119.800 -0.006 0.000 2.084 135 Q HA -0.122 4.218 4.340 -0.000 0.000 0.202 135 Q C 2.423 178.419 176.000 -0.006 0.000 0.978 135 Q CA 2.072 57.872 55.803 -0.005 0.000 0.844 135 Q CB -0.822 27.913 28.738 -0.004 0.000 0.898 135 Q HN 0.658 nan 8.270 nan 0.000 0.426 136 A N 0.709 123.525 122.820 -0.007 0.000 2.014 136 A HA -0.168 4.152 4.320 -0.000 0.000 0.218 136 A C 2.021 179.600 177.584 -0.007 0.000 1.163 136 A CA 1.101 53.133 52.037 -0.007 0.000 0.652 136 A CB -0.307 18.689 19.000 -0.008 0.000 0.808 136 A HN 0.392 nan 8.150 nan 0.000 0.449 137 Q N -0.618 119.177 119.800 -0.008 0.000 2.172 137 Q HA -0.011 4.329 4.340 -0.000 0.000 0.200 137 Q C 2.350 178.347 176.000 -0.006 0.000 0.964 137 Q CA 1.040 56.838 55.803 -0.008 0.000 0.855 137 Q CB -0.317 28.416 28.738 -0.009 0.000 0.918 137 Q HN 0.681 nan 8.270 nan 0.000 0.444 138 A N 1.156 123.972 122.820 -0.006 0.000 1.898 138 A HA -0.174 4.146 4.320 -0.000 0.000 0.216 138 A C 2.328 179.909 177.584 -0.004 0.000 1.181 138 A CA 1.869 53.903 52.037 -0.005 0.000 0.620 138 A CB -0.905 18.093 19.000 -0.004 0.000 0.819 138 A HN 0.496 nan 8.150 nan 0.000 0.442 139 T N -4.175 110.377 114.554 -0.005 0.000 3.023 139 T HA 0.329 4.678 4.350 -0.000 0.000 0.266 139 T C 1.479 176.177 174.700 -0.005 0.000 1.093 139 T CA 1.273 63.370 62.100 -0.004 0.000 1.129 139 T CB -0.252 68.614 68.868 -0.004 0.000 0.899 139 T HN 1.774 nan 8.240 nan 0.000 0.491 140 G N 1.321 110.118 108.800 -0.005 0.000 2.136 140 G HA2 -0.254 3.706 3.960 -0.000 0.000 0.242 140 G HA3 -0.254 3.706 3.960 -0.000 0.000 0.242 140 G C 0.473 175.369 174.900 -0.006 0.000 0.989 140 G CA 0.332 45.429 45.100 -0.005 0.000 0.682 140 G HN 0.593 nan 8.290 nan 0.000 0.522 141 E N -0.689 119.508 120.200 -0.006 0.000 2.347 141 E HA 0.190 4.540 4.350 -0.000 0.000 0.196 141 E C 1.083 177.678 176.600 -0.007 0.000 1.008 141 E CA 0.605 57.002 56.400 -0.006 0.000 0.852 141 E CB 0.363 30.059 29.700 -0.006 0.000 0.783 141 E HN 0.668 nan 8.360 nan 0.000 0.505 142 I N 0.011 120.576 120.570 -0.008 0.000 2.730 142 I HA 0.082 4.252 4.170 -0.000 0.000 0.298 142 I C -0.013 176.098 176.117 -0.009 0.000 1.089 142 I CA -1.009 60.285 61.300 -0.009 0.000 1.041 142 I CB 2.145 40.138 38.000 -0.011 0.000 1.235 142 I HN -0.162 nan 8.210 nan 0.000 0.423 143 S N 3.195 118.889 115.700 -0.010 0.000 2.702 143 S HA -0.038 4.432 4.470 -0.000 0.000 0.314 143 S C 1.377 175.971 174.600 -0.010 0.000 1.244 143 S CA 0.573 58.768 58.200 -0.009 0.000 1.058 143 S CB 0.449 63.643 63.200 -0.010 0.000 0.783 143 S HN 0.774 nan 8.310 nan 0.000 0.503 144 R N 3.197 123.691 120.500 -0.009 0.000 2.339 144 R HA 0.025 4.365 4.340 -0.000 0.000 0.199 144 R C 2.506 178.801 176.300 -0.009 0.000 1.018 144 R CA 1.536 57.631 56.100 -0.009 0.000 1.036 144 R CB -1.613 28.682 30.300 -0.007 0.000 0.899 144 R HN 0.989 nan 8.270 nan 0.000 0.473 145 S N 0.134 115.828 115.700 -0.010 0.000 2.387 145 S HA 0.070 4.540 4.470 -0.000 0.000 0.226 145 S C 1.020 175.613 174.600 -0.012 0.000 1.026 145 S CA 0.110 58.304 58.200 -0.010 0.000 0.972 145 S CB -0.373 62.821 63.200 -0.010 0.000 0.814 145 S HN 0.516 nan 8.310 nan 0.000 0.477 146 L N 2.770 123.984 121.223 -0.014 0.000 2.499 146 L HA 0.220 4.560 4.340 -0.000 0.000 0.273 146 L C 0.144 177.004 176.870 -0.017 0.000 1.195 146 L CA -0.211 54.619 54.840 -0.017 0.000 0.882 146 L CB 0.043 42.090 42.059 -0.019 0.000 1.133 146 L HN 0.215 nan 8.230 nan 0.000 0.483 147 D N 5.196 125.585 120.400 -0.018 0.000 2.336 147 D HA 0.153 4.793 4.640 -0.000 0.000 0.249 147 D C -1.580 174.705 176.300 -0.024 0.000 1.213 147 D CA -2.046 51.942 54.000 -0.019 0.000 0.870 147 D CB 1.579 42.368 40.800 -0.017 0.000 1.076 147 D HN 0.164 nan 8.370 nan 0.000 0.483 148 P HA -0.227 nan 4.420 nan 0.000 0.215 148 P C 1.211 178.489 177.300 -0.037 0.000 1.163 148 P CA 1.544 64.627 63.100 -0.029 0.000 0.894 148 P CB 0.267 31.954 31.700 -0.022 0.000 0.791 149 Q N -0.212 119.569 119.800 -0.032 0.000 1.993 149 Q HA -0.116 4.224 4.340 -0.000 0.000 0.202 149 Q C -0.684 175.288 176.000 -0.047 0.000 0.984 149 Q CA 2.758 58.538 55.803 -0.038 0.000 0.837 149 Q CB -2.012 26.710 28.738 -0.026 0.000 0.902 149 Q HN 0.158 nan 8.270 nan 0.000 0.423 150 P HA -0.116 nan 4.420 nan 0.000 0.216 150 P C 1.031 178.300 177.300 -0.053 0.000 1.150 150 P CA 2.060 65.135 63.100 -0.041 0.000 0.837 150 P CB -0.220 31.462 31.700 -0.030 0.000 0.786 151 T N -0.733 113.790 114.554 -0.052 0.000 2.746 151 T HA -0.145 4.205 4.350 -0.000 0.000 0.267 151 T C 1.889 176.538 174.700 -0.086 0.000 1.039 151 T CA 1.685 63.750 62.100 -0.058 0.000 1.142 151 T CB -0.908 67.932 68.868 -0.047 0.000 0.866 151 T HN 0.066 nan 8.240 nan 0.000 0.444 152 A N 0.830 123.591 122.820 -0.098 0.000 1.929 152 A HA 0.021 4.341 4.320 -0.000 0.000 0.216 152 A C 2.582 180.045 177.584 -0.202 0.000 1.176 152 A CA 1.000 52.949 52.037 -0.148 0.000 0.628 152 A CB -0.916 18.006 19.000 -0.130 0.000 0.816 152 A HN 0.337 nan 8.150 nan 0.000 0.444 153 V N 0.334 120.159 119.914 -0.149 0.000 2.287 153 V HA -0.165 3.955 4.120 -0.000 0.000 0.248 153 V C 1.805 177.811 176.094 -0.147 0.000 1.053 153 V CA 1.944 64.156 62.300 -0.147 0.000 1.027 153 V CB -1.160 30.613 31.823 -0.084 0.000 0.646 153 V HN 0.546 nan 8.190 nan 0.000 0.447 157 A N 1.662 124.362 122.820 -0.200 0.000 1.902 157 A HA 0.249 4.569 4.320 -0.000 0.000 0.217 157 A C 2.238 179.830 177.584 0.014 0.000 1.181 157 A CA 1.858 53.870 52.037 -0.042 0.000 0.623 157 A CB -0.854 18.128 19.000 -0.031 0.000 0.818 157 A HN 0.587 nan 8.150 nan 0.000 0.443 158 L N 0.061 121.276 121.223 -0.013 0.000 2.042 158 L HA -0.134 4.206 4.340 -0.000 0.000 0.210 158 L C 2.356 179.259 176.870 0.055 0.000 1.076 158 L CA 2.054 56.904 54.840 0.017 0.000 0.749 158 L CB -0.622 41.435 42.059 -0.003 0.000 0.893 158 L HN 0.151 nan 8.230 nan 0.000 0.432 159 V N -0.120 119.835 119.914 0.069 0.000 2.332 159 V HA -0.308 3.812 4.120 -0.000 0.000 0.248 159 V C 2.574 178.780 176.094 0.187 0.000 1.055 159 V CA 2.173 64.555 62.300 0.137 0.000 1.038 159 V CB -0.693 31.295 31.823 0.274 0.000 0.651 159 V HN 0.524 nan 8.190 nan 0.000 0.450 160 E N 0.101 120.450 120.200 0.249 0.000 2.077 160 E HA -0.153 4.196 4.350 -0.000 0.000 0.193 160 E C 2.332 179.054 176.600 0.205 0.000 0.989 160 E CA 1.246 57.815 56.400 0.282 0.000 0.800 160 E CB -0.465 29.443 29.700 0.346 0.000 0.746 160 E HN 0.658 nan 8.360 nan 0.000 0.452 161 G N 1.275 110.165 108.800 0.150 0.000 2.418 161 G HA2 -0.226 3.733 3.960 -0.000 0.000 0.217 161 G HA3 -0.226 3.733 3.960 -0.000 0.000 0.217 161 G C 1.605 176.582 174.900 0.127 0.000 1.158 161 G CA 0.392 45.565 45.100 0.122 0.000 0.771 161 G HN 0.076 nan 8.290 nan 0.000 0.545 162 L N 0.774 122.068 121.223 0.117 0.000 2.046 162 L HA -0.089 4.251 4.340 -0.000 0.000 0.208 162 L C 3.206 180.178 176.870 0.170 0.000 1.077 162 L CA 1.243 56.154 54.840 0.117 0.000 0.747 162 L CB -0.375 41.722 42.059 0.064 0.000 0.896 162 L HN 0.171 nan 8.230 nan 0.000 0.432 163 S N 0.027 115.840 115.700 0.187 0.000 2.382 163 S HA -0.140 4.330 4.470 -0.000 0.000 0.228 163 S C 2.034 176.833 174.600 0.332 0.000 1.027 163 S CA 1.196 59.593 58.200 0.328 0.000 0.991 163 S CB -0.624 62.749 63.200 0.289 0.000 0.823 163 S HN 0.624 nan 8.310 nan 0.000 0.469 164 G N 1.715 110.653 108.800 0.231 0.000 2.418 164 G HA2 -0.199 3.761 3.960 -0.000 0.000 0.217 164 G HA3 -0.199 3.761 3.960 -0.000 0.000 0.217 164 G C 1.504 176.498 174.900 0.158 0.000 1.158 164 G CA 0.387 45.592 45.100 0.175 0.000 0.771 164 G HN 0.398 nan 8.290 nan 0.000 0.545 165 R N -1.277 119.328 120.500 0.174 0.000 2.090 165 R HA -0.056 4.284 4.340 -0.000 0.000 0.228 165 R C 2.254 178.676 176.300 0.205 0.000 1.110 165 R CA 1.060 57.254 56.100 0.157 0.000 0.973 165 R CB -0.380 30.009 30.300 0.149 0.000 0.869 165 R HN 0.527 nan 8.270 nan 0.000 0.440 166 W N 1.741 123.062 121.300 0.034 0.000 2.355 166 W HA -0.127 4.534 4.660 0.000 0.000 0.309 166 W C 1.459 177.987 176.519 0.014 0.000 1.206 166 W CA 1.198 58.554 57.345 0.019 0.000 1.284 166 W CB -0.401 29.066 29.460 0.012 0.000 1.145 166 W HN -0.057 nan 8.180 nan 0.000 0.502 167 L N -0.054 121.162 121.223 -0.012 0.000 2.275 167 L HA -0.188 4.151 4.340 -0.000 0.000 0.215 167 L C 1.994 178.788 176.870 -0.126 0.000 1.119 167 L CA 0.776 55.488 54.840 -0.214 0.000 0.790 167 L CB -0.838 41.161 42.059 -0.100 0.000 0.919 167 L HN -0.035 nan 8.230 nan 0.000 0.443 168 C N -0.029 119.251 119.300 -0.032 0.000 2.613 168 C HA 0.078 4.538 4.460 -0.000 0.000 0.273 168 C C 1.197 176.175 174.990 -0.020 0.000 1.304 168 C CA -0.605 58.403 59.018 -0.017 0.000 1.702 168 C CB -1.121 26.633 27.740 0.023 0.000 1.792 168 C HN 0.463 nan 8.230 nan 0.000 0.588 169 K N 0.521 120.896 120.400 -0.042 0.000 3.088 169 K HA -0.281 4.039 4.320 -0.000 0.000 0.273 169 K C 0.687 177.309 176.600 0.036 0.000 1.111 169 K CA 1.104 57.381 56.287 -0.016 0.000 0.803 169 K CB -1.679 30.800 32.500 -0.035 0.000 1.226 169 K HN 0.746 nan 8.250 nan 0.000 0.485 170 E N 0.336 120.574 120.200 0.063 0.000 2.230 170 E HA 0.137 4.487 4.350 -0.000 0.000 0.192 170 E C 0.591 177.250 176.600 0.097 0.000 0.987 170 E CA 0.340 56.783 56.400 0.072 0.000 0.841 170 E CB 0.395 30.139 29.700 0.074 0.000 0.783 170 E HN 0.448 nan 8.360 nan 0.000 0.481 171 I N 0.717 121.371 120.570 0.139 0.000 2.686 171 I HA 0.178 4.348 4.170 -0.000 0.000 0.295 171 I C -0.516 175.719 176.117 0.197 0.000 1.114 171 I CA -0.827 60.561 61.300 0.147 0.000 1.038 171 I CB 1.869 39.963 38.000 0.156 0.000 1.238 171 I HN 0.015 nan 8.210 nan 0.000 0.420 172 S N 3.437 119.215 115.700 0.131 0.000 2.614 172 S HA 0.193 4.663 4.470 -0.000 0.000 0.265 172 S C 0.942 175.631 174.600 0.149 0.000 1.303 172 S CA -0.140 58.151 58.200 0.151 0.000 1.000 172 S CB 1.380 64.621 63.200 0.067 0.000 0.935 172 S HN 0.734 nan 8.310 nan 0.000 0.551 173 T N 1.794 116.479 114.554 0.218 0.000 2.652 173 T HA -0.160 4.190 4.350 -0.000 0.000 0.267 173 T C 1.937 176.564 174.700 -0.122 0.000 1.039 173 T CA 1.777 63.897 62.100 0.034 0.000 1.153 173 T CB -0.553 68.434 68.868 0.199 0.000 0.863 173 T HN 0.898 nan 8.240 nan 0.000 0.428 174 E N 1.681 121.845 120.200 -0.059 0.000 2.150 174 E HA -0.184 4.166 4.350 -0.000 0.000 0.193 174 E C 1.453 177.953 176.600 -0.167 0.000 0.985 174 E CA 1.367 57.710 56.400 -0.094 0.000 0.814 174 E CB -0.490 29.180 29.700 -0.049 0.000 0.752 174 E HN 0.349 nan 8.360 nan 0.000 0.466 175 D N 1.677 121.964 120.400 -0.188 0.000 2.097 175 D HA -0.017 4.623 4.640 -0.000 0.000 0.197 175 D C 2.036 177.944 176.300 -0.653 0.000 0.984 175 D CA 2.199 55.968 54.000 -0.384 0.000 0.826 175 D CB -0.411 40.244 40.800 -0.241 0.000 0.973 175 D HN 0.325 nan 8.370 nan 0.000 0.460 176 A N 0.758 123.349 122.820 -0.383 0.000 1.908 176 A HA -0.224 4.096 4.320 -0.000 0.000 0.218 176 A C 2.158 179.579 177.584 -0.271 0.000 1.181 176 A CA 1.567 53.422 52.037 -0.305 0.000 0.627 176 A CB -0.478 18.334 19.000 -0.313 0.000 0.818 176 A HN 0.138 nan 8.150 nan 0.000 0.445 177 R N -0.881 119.456 120.500 -0.271 0.000 2.081 177 R HA -0.090 4.250 4.340 -0.000 0.000 0.235 177 R C 2.645 178.862 176.300 -0.138 0.000 1.131 177 R CA 1.451 57.437 56.100 -0.191 0.000 0.960 177 R CB -0.443 29.753 30.300 -0.173 0.000 0.856 177 R HN 0.534 nan 8.270 nan 0.000 0.436 178 S N -0.093 115.503 115.700 -0.175 0.000 2.382 178 S HA -0.142 4.328 4.470 -0.000 0.000 0.228 178 S C 1.742 176.335 174.600 -0.011 0.000 1.027 178 S CA 1.072 59.212 58.200 -0.101 0.000 0.991 178 S CB -0.142 62.988 63.200 -0.118 0.000 0.823 178 S HN 0.387 nan 8.310 nan 0.000 0.469 179 H N 1.175 120.221 119.070 -0.039 0.000 2.389 179 H HA 0.121 4.677 4.556 -0.000 0.000 0.299 179 H C 2.111 177.420 175.328 -0.033 0.000 1.081 179 H CA 1.068 57.099 56.048 -0.030 0.000 1.345 179 H CB -0.703 29.044 29.762 -0.025 0.000 1.393 179 H HN 0.353 nan 8.280 nan 0.000 0.520 180 L N -0.001 121.261 121.223 0.066 0.000 2.083 180 L HA -0.161 4.179 4.340 -0.000 0.000 0.209 180 L C 2.487 179.362 176.870 0.009 0.000 1.083 180 L CA 0.742 55.593 54.840 0.018 0.000 0.752 180 L CB -0.416 41.630 42.059 -0.023 0.000 0.899 180 L HN 0.177 nan 8.230 nan 0.000 0.433 181 L N -0.696 120.527 121.223 0.001 0.000 2.046 181 L HA -0.157 4.183 4.340 -0.000 0.000 0.208 181 L C 2.619 179.495 176.870 0.011 0.000 1.077 181 L CA 1.454 56.293 54.840 -0.001 0.000 0.747 181 L CB -1.012 41.042 42.059 -0.008 0.000 0.896 181 L HN 0.327 nan 8.230 nan 0.000 0.432 182 G N -0.783 108.035 108.800 0.029 0.000 2.402 182 G HA2 -0.220 3.739 3.960 -0.000 0.000 0.216 182 G HA3 -0.220 3.739 3.960 -0.000 0.000 0.216 182 G C 1.771 176.678 174.900 0.012 0.000 1.162 182 G CA 0.733 45.849 45.100 0.026 0.000 0.777 182 G HN 0.464 nan 8.290 nan 0.000 0.539 183 A N 1.004 123.832 122.820 0.014 0.000 1.892 183 A HA -0.060 4.260 4.320 -0.000 0.000 0.218 183 A C 2.399 179.980 177.584 -0.006 0.000 1.188 183 A CA 1.529 53.566 52.037 0.000 0.000 0.631 183 A CB -0.453 18.548 19.000 0.001 0.000 0.822 183 A HN 0.379 nan 8.150 nan 0.000 0.447 184 I N -0.412 120.155 120.570 -0.005 0.000 2.208 184 I HA -0.279 3.891 4.170 -0.000 0.000 0.245 184 I C 2.291 178.403 176.117 -0.008 0.000 1.097 184 I CA 1.892 63.187 61.300 -0.009 0.000 1.363 184 I CB -0.454 37.541 38.000 -0.008 0.000 1.051 184 I HN 0.389 nan 8.210 nan 0.000 0.413 185 D N 0.520 120.918 120.400 -0.004 0.000 2.104 185 D HA -0.169 4.470 4.640 -0.000 0.000 0.194 185 D C 2.167 178.463 176.300 -0.006 0.000 0.994 185 D CA 1.383 55.380 54.000 -0.004 0.000 0.830 185 D CB 0.063 40.862 40.800 -0.001 0.000 0.959 185 D HN 0.074 nan 8.370 nan 0.000 0.452 186 V N -0.049 119.861 119.914 -0.007 0.000 2.358 186 V HA -0.118 4.002 4.120 -0.000 0.000 0.246 186 V C 1.576 177.664 176.094 -0.011 0.000 1.047 186 V CA 0.701 62.995 62.300 -0.009 0.000 1.035 186 V CB -0.284 31.533 31.823 -0.011 0.000 0.658 186 V HN 0.065 nan 8.190 nan 0.000 0.452 189 S N 0.000 115.695 115.700 -0.008 0.000 2.498 189 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 189 S CA 0.000 58.196 58.200 -0.007 0.000 1.107 189 S CB 0.000 63.196 63.200 -0.007 0.000 0.593 189 S HN 0.000 nan 8.310 nan 0.000 0.517