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 3hf4_1_A DATA FIRST_RESID 1 DATA SEQUENCE VLSADDKTNI KNCWGKIGGH GGEYGEEALQ RMFAAFPTTK TYFSHIDVSP DATA SEQUENCE GSAQVKAHGK KVADALAKAA DHVEDLPGAL STLSDLHAHK LRVDPVNFKF DATA SEQUENCE LSHCLLVTLA CHHPGDFTPA MHASLDKFLA SVSTVLTSKY R 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 V HA 0.000 nan 4.120 nan 0.000 0.244 1 V C 0.000 176.098 176.094 0.006 0.000 1.182 1 V CA 0.000 62.295 62.300 -0.008 0.000 1.235 1 V CB 0.000 31.815 31.823 -0.014 0.000 1.184 2 L N 2.214 123.445 121.223 0.013 0.000 1.935 2 L HA -0.038 4.300 4.340 -0.003 0.000 0.474 2 L C 0.430 177.303 176.870 0.005 0.000 1.002 2 L CA 0.555 55.407 54.840 0.020 0.000 1.232 2 L CB -1.301 40.783 42.059 0.041 0.000 1.316 2 L HN 0.872 nan 8.230 nan 0.000 0.686 3 S N 1.889 117.589 115.700 -0.000 0.000 2.646 3 S HA 0.754 5.222 4.470 -0.003 0.000 0.273 3 S C 1.207 175.801 174.600 -0.009 0.000 1.168 3 S CA -0.132 58.065 58.200 -0.006 0.000 1.013 3 S CB 1.563 64.758 63.200 -0.008 0.000 1.098 3 S HN 0.911 nan 8.310 nan 0.000 0.544 4 A N 0.518 123.331 122.820 -0.011 0.000 1.898 4 A HA -0.058 4.261 4.320 -0.003 0.000 0.216 4 A C 1.832 179.405 177.584 -0.017 0.000 1.181 4 A CA 1.582 53.610 52.037 -0.014 0.000 0.620 4 A CB -1.243 17.749 19.000 -0.012 0.000 0.819 4 A HN 0.841 nan 8.150 nan 0.000 0.442 5 D N 0.221 120.612 120.400 -0.016 0.000 2.123 5 D HA -0.138 4.500 4.640 -0.003 0.000 0.196 5 D C 1.284 177.572 176.300 -0.021 0.000 0.992 5 D CA 1.409 55.398 54.000 -0.018 0.000 0.833 5 D CB -0.355 40.435 40.800 -0.016 0.000 0.954 5 D HN 0.349 nan 8.370 nan 0.000 0.455 6 D N 0.624 121.013 120.400 -0.018 0.000 2.123 6 D HA -0.109 4.529 4.640 -0.003 0.000 0.196 6 D C 2.024 178.301 176.300 -0.038 0.000 0.992 6 D CA 0.879 54.869 54.000 -0.016 0.000 0.833 6 D CB 0.004 40.806 40.800 0.002 0.000 0.954 6 D HN 0.258 nan 8.370 nan 0.000 0.455 7 K N -0.120 120.256 120.400 -0.040 0.000 2.001 7 K HA -0.081 4.237 4.320 -0.003 0.000 0.208 7 K C 2.264 178.819 176.600 -0.075 0.000 1.048 7 K CA 1.634 57.881 56.287 -0.067 0.000 0.932 7 K CB -0.330 32.142 32.500 -0.046 0.000 0.715 7 K HN 0.214 nan 8.250 nan 0.000 0.437 8 T N -0.983 113.542 114.554 -0.048 0.000 2.867 8 T HA -0.113 4.235 4.350 -0.003 0.000 0.268 8 T C 1.613 176.292 174.700 -0.035 0.000 1.057 8 T CA 1.420 63.496 62.100 -0.039 0.000 1.136 8 T CB -0.419 68.433 68.868 -0.026 0.000 0.874 8 T HN 0.212 nan 8.240 nan 0.000 0.466 9 N N 0.720 119.399 118.700 -0.036 0.000 2.120 9 N HA -0.055 4.684 4.740 -0.003 0.000 0.188 9 N C 1.686 177.180 175.510 -0.027 0.000 1.024 9 N CA 1.277 54.310 53.050 -0.027 0.000 0.852 9 N CB -0.173 38.298 38.487 -0.027 0.000 1.003 9 N HN 0.257 nan 8.380 nan 0.000 0.424 10 I N 1.752 122.272 120.570 -0.082 0.000 2.226 10 I HA -0.218 3.951 4.170 -0.003 0.000 0.245 10 I C 2.291 178.367 176.117 -0.069 0.000 1.100 10 I CA 1.306 62.508 61.300 -0.162 0.000 1.374 10 I CB -1.038 36.659 38.000 -0.505 0.000 1.057 10 I HN 0.137 nan 8.210 nan 0.000 0.413 11 K N 0.698 121.050 120.400 -0.080 0.000 2.097 11 K HA -0.179 4.139 4.320 -0.003 0.000 0.205 11 K C 1.842 178.463 176.600 0.034 0.000 1.050 11 K CA 1.334 57.602 56.287 -0.032 0.000 0.938 11 K CB 0.041 32.511 32.500 -0.051 0.000 0.718 11 K HN 0.221 nan 8.250 nan 0.000 0.442 12 N N 0.440 119.152 118.700 0.020 0.000 2.188 12 N HA -0.142 4.597 4.740 -0.003 0.000 0.184 12 N C 1.779 177.308 175.510 0.032 0.000 1.018 12 N CA 0.826 53.891 53.050 0.024 0.000 0.858 12 N CB -0.492 37.999 38.487 0.008 0.000 0.989 12 N HN 0.218 nan 8.380 nan 0.000 0.426 13 C N -0.428 118.902 119.300 0.049 0.000 2.436 13 C HA -0.046 4.412 4.460 -0.003 0.000 0.277 13 C C 2.383 177.350 174.990 -0.039 0.000 1.241 13 C CA 0.375 59.393 59.018 -0.001 0.000 1.721 13 C CB -1.357 26.407 27.740 0.040 0.000 2.043 13 C HN 0.574 nan 8.230 nan 0.000 0.472 14 W N 0.695 121.952 121.300 -0.070 0.000 2.465 14 W HA 0.058 4.717 4.660 -0.002 0.000 0.268 14 W C 2.294 178.798 176.519 -0.025 0.000 1.242 14 W CA 1.023 58.345 57.345 -0.039 0.000 1.248 14 W CB -0.760 28.669 29.460 -0.052 0.000 1.118 14 W HN 0.645 nan 8.180 nan 0.000 0.587 15 G N 0.701 109.580 108.800 0.133 0.000 2.484 15 G HA2 -0.270 3.688 3.960 -0.003 0.000 0.215 15 G HA3 -0.270 3.688 3.960 -0.003 0.000 0.215 15 G C 1.545 176.466 174.900 0.035 0.000 1.219 15 G CA 0.752 45.894 45.100 0.069 0.000 0.791 15 G HN 0.106 nan 8.290 nan 0.000 0.550 16 K N -0.211 120.189 120.400 -0.001 0.000 2.362 16 K HA 0.122 4.440 4.320 -0.003 0.000 0.200 16 K C 2.354 178.932 176.600 -0.036 0.000 1.046 16 K CA 0.272 56.553 56.287 -0.010 0.000 0.952 16 K CB -0.124 32.354 32.500 -0.037 0.000 0.753 16 K HN 0.371 nan 8.250 nan 0.000 0.466 17 I N -0.012 120.487 120.570 -0.119 0.000 2.333 17 I HA -0.153 4.016 4.170 -0.003 0.000 0.246 17 I C 1.705 177.857 176.117 0.058 0.000 1.106 17 I CA 0.844 62.088 61.300 -0.093 0.000 1.411 17 I CB -0.554 37.220 38.000 -0.377 0.000 1.082 17 I HN 0.318 nan 8.210 nan 0.000 0.420 18 G N 0.969 109.782 108.800 0.021 0.000 2.660 18 G HA2 -0.392 3.566 3.960 -0.003 0.000 0.321 18 G HA3 -0.392 3.566 3.960 -0.003 0.000 0.321 18 G C 1.041 175.903 174.900 -0.064 0.000 1.246 18 G CA 0.374 45.477 45.100 0.004 0.000 1.000 18 G HN 0.467 nan 8.290 nan 0.000 0.550 19 G N -1.255 107.431 108.800 -0.190 0.000 2.712 19 G HA2 0.186 4.144 3.960 -0.003 0.000 0.212 19 G HA3 0.186 4.144 3.960 -0.003 0.000 0.212 19 G C 1.176 175.874 174.900 -0.337 0.000 1.142 19 G CA 1.256 46.204 45.100 -0.253 0.000 0.789 19 G HN 0.791 nan 8.290 nan 0.000 0.535 20 H N 0.713 119.663 119.070 -0.199 0.000 2.563 20 H HA 0.026 4.580 4.556 -0.003 0.000 0.272 20 H C 2.590 177.492 175.328 -0.709 0.000 1.005 20 H CA 0.522 56.298 56.048 -0.453 0.000 1.171 20 H CB -0.136 29.359 29.762 -0.445 0.000 1.351 20 H HN 0.362 nan 8.280 nan 0.000 0.602 21 G N 1.061 109.695 108.800 -0.276 0.000 2.476 21 G HA2 -0.297 3.661 3.960 -0.003 0.000 0.218 21 G HA3 -0.297 3.661 3.960 -0.003 0.000 0.218 21 G C 2.039 176.845 174.900 -0.156 0.000 1.164 21 G CA 0.884 45.885 45.100 -0.165 0.000 0.768 21 G HN 0.486 nan 8.290 nan 0.000 0.560 22 G N 0.893 109.609 108.800 -0.141 0.000 2.442 22 G HA2 -0.157 3.801 3.960 -0.003 0.000 0.219 22 G HA3 -0.157 3.801 3.960 -0.003 0.000 0.219 22 G C 1.646 176.477 174.900 -0.115 0.000 1.141 22 G CA 1.265 46.310 45.100 -0.092 0.000 0.763 22 G HN 0.593 nan 8.290 nan 0.000 0.554 23 E N -0.440 119.621 120.200 -0.233 0.000 2.150 23 E HA -0.094 4.254 4.350 -0.003 0.000 0.193 23 E C 2.103 178.642 176.600 -0.102 0.000 0.985 23 E CA 0.909 57.187 56.400 -0.202 0.000 0.814 23 E CB -0.209 29.314 29.700 -0.296 0.000 0.752 23 E HN 0.554 nan 8.360 nan 0.000 0.466 24 Y N 0.696 120.920 120.300 -0.127 0.000 2.365 24 Y HA 0.125 4.674 4.550 -0.003 0.000 0.293 24 Y C 2.540 178.390 175.900 -0.084 0.000 1.119 24 Y CA 0.582 58.585 58.100 -0.162 0.000 1.203 24 Y CB -1.102 37.241 38.460 -0.195 0.000 1.026 24 Y HN 0.067 nan 8.280 nan 0.000 0.549 25 G N -0.040 108.815 108.800 0.091 0.000 2.433 25 G HA2 -0.289 3.670 3.960 -0.003 0.000 0.216 25 G HA3 -0.289 3.670 3.960 -0.003 0.000 0.216 25 G C 1.641 176.553 174.900 0.020 0.000 1.186 25 G CA 1.002 46.136 45.100 0.057 0.000 0.779 25 G HN 0.429 nan 8.290 nan 0.000 0.543 26 E N 0.297 120.506 120.200 0.014 0.000 2.049 26 E HA -0.239 4.110 4.350 -0.003 0.000 0.198 26 E C 2.296 178.896 176.600 -0.001 0.000 1.007 26 E CA 1.584 57.990 56.400 0.010 0.000 0.809 26 E CB -0.262 29.446 29.700 0.013 0.000 0.749 26 E HN 0.617 nan 8.360 nan 0.000 0.450 27 E N -0.234 119.978 120.200 0.020 0.000 2.085 27 E HA -0.227 4.121 4.350 -0.003 0.000 0.194 27 E C 1.956 178.545 176.600 -0.017 0.000 0.994 27 E CA 1.093 57.507 56.400 0.024 0.000 0.801 27 E CB -0.188 29.554 29.700 0.071 0.000 0.743 27 E HN 0.354 nan 8.360 nan 0.000 0.453 28 A N 0.909 123.716 122.820 -0.022 0.000 1.908 28 A HA -0.201 4.117 4.320 -0.003 0.000 0.218 28 A C 2.189 179.692 177.584 -0.136 0.000 1.181 28 A CA 1.471 53.477 52.037 -0.053 0.000 0.627 28 A CB -0.728 18.261 19.000 -0.019 0.000 0.818 28 A HN 0.313 nan 8.150 nan 0.000 0.445 29 L N -1.272 119.827 121.223 -0.208 0.000 2.027 29 L HA -0.240 4.099 4.340 -0.003 0.000 0.206 29 L C 2.901 179.393 176.870 -0.629 0.000 1.074 29 L CA 1.634 56.161 54.840 -0.522 0.000 0.745 29 L CB -0.651 41.128 42.059 -0.467 0.000 0.898 29 L HN 0.457 nan 8.230 nan 0.000 0.433 30 Q N -0.161 119.509 119.800 -0.215 0.000 2.112 30 Q HA -0.246 4.093 4.340 -0.003 0.000 0.206 30 Q C 2.400 178.383 176.000 -0.028 0.000 0.987 30 Q CA 1.767 57.560 55.803 -0.017 0.000 0.858 30 Q CB -0.083 28.674 28.738 0.031 0.000 0.905 30 Q HN 0.415 nan 8.270 nan 0.000 0.420 31 R N -0.167 120.296 120.500 -0.062 0.000 2.092 31 R HA -0.088 4.251 4.340 -0.003 0.000 0.231 31 R C 2.259 178.566 176.300 0.011 0.000 1.119 31 R CA 1.324 57.408 56.100 -0.027 0.000 0.970 31 R CB -0.263 30.021 30.300 -0.027 0.000 0.864 31 R HN 0.345 nan 8.270 nan 0.000 0.440 32 M N 0.052 119.621 119.600 -0.052 0.000 2.132 32 M HA -0.129 4.350 4.480 -0.003 0.000 0.263 32 M C 1.231 177.596 176.300 0.109 0.000 1.065 32 M CA 1.699 57.032 55.300 0.056 0.000 1.122 32 M CB 0.047 32.566 32.600 -0.134 0.000 1.365 32 M HN 0.022 nan 8.290 nan 0.000 0.411 33 F N 0.473 120.471 119.950 0.079 0.000 2.146 33 F HA -0.042 4.483 4.527 -0.003 0.000 0.298 33 F C 2.715 178.524 175.800 0.015 0.000 1.096 33 F CA 1.164 59.193 58.000 0.048 0.000 1.275 33 F CB -1.597 37.400 39.000 -0.004 0.000 1.008 33 F HN 0.216 nan 8.300 nan 0.000 0.480 34 A N -0.274 122.639 122.820 0.155 0.000 1.872 34 A HA 0.144 4.462 4.320 -0.003 0.000 0.214 34 A C 2.353 179.894 177.584 -0.071 0.000 1.187 34 A CA 1.565 53.625 52.037 0.039 0.000 0.614 34 A CB -1.130 17.878 19.000 0.013 0.000 0.826 34 A HN 0.262 nan 8.150 nan 0.000 0.442 35 A N -1.815 120.906 122.820 -0.165 0.000 2.030 35 A HA 0.423 4.741 4.320 -0.003 0.000 0.215 35 A C 0.330 177.395 177.584 -0.865 0.000 1.164 35 A CA 0.356 52.082 52.037 -0.519 0.000 0.697 35 A CB -0.135 18.478 19.000 -0.646 0.000 0.827 35 A HN 0.419 nan 8.150 nan 0.000 0.457 36 F N -1.044 118.839 119.950 -0.111 0.000 2.660 36 F HA 0.357 4.883 4.527 -0.002 0.000 0.352 36 F C -2.192 173.585 175.800 -0.038 0.000 1.257 36 F CA -1.894 55.977 58.000 -0.214 0.000 1.200 36 F CB 1.441 40.120 39.000 -0.535 0.000 1.473 36 F HN -0.009 nan 8.300 nan 0.000 0.561 37 P HA -0.112 nan 4.420 nan 0.000 0.225 37 P C 1.748 179.147 177.300 0.165 0.000 1.148 37 P CA 1.233 64.409 63.100 0.126 0.000 0.779 37 P CB 0.188 31.921 31.700 0.054 0.000 0.780 38 T N -0.787 113.874 114.554 0.178 0.000 2.833 38 T HA -0.137 4.211 4.350 -0.003 0.000 0.269 38 T C 1.749 176.639 174.700 0.316 0.000 1.054 38 T CA 2.106 64.335 62.100 0.215 0.000 1.135 38 T CB -0.933 68.069 68.868 0.224 0.000 0.869 38 T HN 0.339 nan 8.240 nan 0.000 0.466 39 T N -0.255 114.529 114.554 0.383 0.000 3.035 39 T HA 0.068 4.417 4.350 -0.003 0.000 0.268 39 T C 1.758 176.821 174.700 0.606 0.000 1.109 39 T CA 0.681 63.087 62.100 0.510 0.000 1.119 39 T CB -0.209 68.933 68.868 0.455 0.000 0.900 39 T HN 0.338 nan 8.240 nan 0.000 0.503 40 K N 0.788 121.445 120.400 0.428 0.000 2.209 40 K HA -0.075 4.243 4.320 -0.003 0.000 0.204 40 K C 2.403 179.116 176.600 0.190 0.000 1.048 40 K CA 1.593 58.010 56.287 0.217 0.000 0.940 40 K CB -0.484 32.028 32.500 0.020 0.000 0.729 40 K HN 0.409 nan 8.250 nan 0.000 0.451 41 T N 0.546 115.204 114.554 0.175 0.000 2.737 41 T HA -0.188 4.160 4.350 -0.003 0.000 0.269 41 T C 1.467 176.140 174.700 -0.044 0.000 1.040 41 T CA 1.446 63.561 62.100 0.024 0.000 1.142 41 T CB -0.358 68.472 68.868 -0.064 0.000 0.861 41 T HN 0.288 nan 8.240 nan 0.000 0.456 42 Y N -0.479 119.828 120.300 0.011 0.000 2.509 42 Y HA 0.143 4.691 4.550 -0.003 0.000 0.293 42 Y C 1.024 176.692 175.900 -0.386 0.000 1.133 42 Y CA 0.338 58.325 58.100 -0.189 0.000 1.283 42 Y CB -0.232 38.056 38.460 -0.288 0.000 1.001 42 Y HN 0.211 nan 8.280 nan 0.000 0.555 43 F N -1.737 118.268 119.950 0.092 0.000 2.923 43 F HA 0.217 4.742 4.527 -0.003 0.000 0.314 43 F C 1.534 177.191 175.800 -0.238 0.000 1.196 43 F CA -0.222 57.691 58.000 -0.144 0.000 1.320 43 F CB 0.167 39.044 39.000 -0.205 0.000 0.953 43 F HN -0.214 nan 8.300 nan 0.000 0.505 44 S N -0.404 115.309 115.700 0.022 0.000 2.469 44 S HA -0.189 4.279 4.470 -0.003 0.000 0.238 44 S C 1.987 176.597 174.600 0.016 0.000 0.998 44 S CA 1.298 59.504 58.200 0.010 0.000 0.957 44 S CB -0.499 62.717 63.200 0.026 0.000 0.764 44 S HN 0.616 nan 8.310 nan 0.000 0.514 45 H N 0.064 119.139 119.070 0.009 0.000 2.575 45 H HA 0.377 4.931 4.556 -0.003 0.000 0.267 45 H C 0.626 175.966 175.328 0.020 0.000 0.966 45 H CA -0.195 55.857 56.048 0.007 0.000 1.165 45 H CB -0.304 29.459 29.762 0.001 0.000 1.433 45 H HN 0.474 nan 8.280 nan 0.000 0.544 46 I N -1.686 118.702 120.570 -0.303 0.000 2.910 46 I HA 0.387 4.556 4.170 -0.003 0.000 0.310 46 I C -0.368 175.668 176.117 -0.135 0.000 1.043 46 I CA -1.307 59.888 61.300 -0.175 0.000 1.053 46 I CB 2.184 40.065 38.000 -0.198 0.000 1.242 46 I HN -0.293 nan 8.210 nan 0.000 0.452 47 D N 2.252 122.596 120.400 -0.092 0.000 2.383 47 D HA 0.170 4.809 4.640 -0.003 0.000 0.252 47 D C 0.218 176.434 176.300 -0.139 0.000 1.166 47 D CA 0.201 54.145 54.000 -0.093 0.000 0.879 47 D CB 1.844 42.614 40.800 -0.051 0.000 1.164 47 D HN 0.433 nan 8.370 nan 0.000 0.462 48 V N 2.602 122.402 119.914 -0.190 0.000 3.380 48 V HA 0.016 4.135 4.120 -0.003 0.000 0.307 48 V C 0.670 176.666 176.094 -0.162 0.000 1.434 48 V CA -0.078 62.042 62.300 -0.299 0.000 1.075 48 V CB 0.267 31.713 31.823 -0.629 0.000 0.954 48 V HN 0.457 nan 8.190 nan 0.000 0.444 49 S N 2.372 118.017 115.700 -0.091 0.000 2.558 49 S HA 0.059 4.527 4.470 -0.003 0.000 0.291 49 S C -0.955 173.642 174.600 -0.005 0.000 1.306 49 S CA -0.530 57.645 58.200 -0.042 0.000 1.056 49 S CB 0.919 64.100 63.200 -0.031 0.000 0.836 49 S HN 0.260 nan 8.310 nan 0.000 0.504 50 P HA -0.175 nan 4.420 nan 0.000 0.218 50 P C 0.648 177.967 177.300 0.032 0.000 1.132 50 P CA 1.466 64.585 63.100 0.033 0.000 0.968 50 P CB -0.173 31.539 31.700 0.020 0.000 0.783 51 G N -0.559 108.252 108.800 0.018 0.000 2.663 51 G HA2 0.383 4.342 3.960 -0.003 0.000 0.320 51 G HA3 0.383 4.342 3.960 -0.003 0.000 0.320 51 G C -0.639 174.268 174.900 0.012 0.000 0.937 51 G CA 0.086 45.196 45.100 0.017 0.000 1.332 51 G HN 0.239 nan 8.290 nan 0.000 0.461 52 S N 1.331 117.041 115.700 0.017 0.000 2.561 52 S HA 0.572 5.040 4.470 -0.003 0.000 0.303 52 S C 1.236 175.847 174.600 0.018 0.000 1.110 52 S CA 0.104 58.310 58.200 0.009 0.000 1.034 52 S CB 1.525 64.722 63.200 -0.006 0.000 1.010 52 S HN 0.817 nan 8.310 nan 0.000 0.482 53 A N 4.117 126.947 122.820 0.016 0.000 1.972 53 A HA -0.099 4.219 4.320 -0.003 0.000 0.219 53 A C 1.953 179.558 177.584 0.035 0.000 1.169 53 A CA 1.383 53.434 52.037 0.023 0.000 0.635 53 A CB -0.522 18.490 19.000 0.020 0.000 0.810 53 A HN 0.909 nan 8.150 nan 0.000 0.446 54 Q N -0.508 119.310 119.800 0.029 0.000 2.079 54 Q HA -0.085 4.253 4.340 -0.003 0.000 0.200 54 Q C 2.109 178.145 176.000 0.061 0.000 0.974 54 Q CA 1.563 57.391 55.803 0.042 0.000 0.840 54 Q CB -0.374 28.371 28.738 0.013 0.000 0.898 54 Q HN 0.508 nan 8.270 nan 0.000 0.430 55 V N 1.548 121.486 119.914 0.040 0.000 2.453 55 V HA -0.215 3.903 4.120 -0.003 0.000 0.247 55 V C 2.305 178.450 176.094 0.086 0.000 1.048 55 V CA 1.626 63.966 62.300 0.067 0.000 1.049 55 V CB -0.472 31.399 31.823 0.080 0.000 0.672 55 V HN 0.303 nan 8.190 nan 0.000 0.457 56 K N 0.418 120.854 120.400 0.060 0.000 2.057 56 K HA -0.151 4.167 4.320 -0.003 0.000 0.207 56 K C 2.185 178.818 176.600 0.055 0.000 1.049 56 K CA 1.491 57.805 56.287 0.046 0.000 0.931 56 K CB -0.253 32.265 32.500 0.030 0.000 0.714 56 K HN 0.426 nan 8.250 nan 0.000 0.440 57 A N 0.205 123.069 122.820 0.074 0.000 1.873 57 A HA -0.200 4.119 4.320 -0.003 0.000 0.215 57 A C 1.930 179.580 177.584 0.110 0.000 1.186 57 A CA 1.810 53.896 52.037 0.081 0.000 0.616 57 A CB -0.869 18.183 19.000 0.088 0.000 0.823 57 A HN 0.547 nan 8.150 nan 0.000 0.442 58 H N -0.403 118.700 119.070 0.055 0.000 2.387 58 H HA -0.002 4.552 4.556 -0.003 0.000 0.299 58 H C 2.150 177.513 175.328 0.058 0.000 1.090 58 H CA 1.663 57.757 56.048 0.077 0.000 1.332 58 H CB -0.420 29.392 29.762 0.083 0.000 1.386 58 H HN 0.374 nan 8.280 nan 0.000 0.516 59 G N 0.370 109.219 108.800 0.082 0.000 2.440 59 G HA2 -0.327 3.631 3.960 -0.003 0.000 0.218 59 G HA3 -0.327 3.631 3.960 -0.003 0.000 0.218 59 G C 1.689 176.586 174.900 -0.006 0.000 1.154 59 G CA 0.864 45.978 45.100 0.023 0.000 0.767 59 G HN 0.406 nan 8.290 nan 0.000 0.552 60 K N 0.352 120.751 120.400 -0.002 0.000 2.103 60 K HA 0.006 4.325 4.320 -0.003 0.000 0.204 60 K C 2.482 179.079 176.600 -0.006 0.000 1.052 60 K CA 0.877 57.164 56.287 -0.001 0.000 0.945 60 K CB -0.139 32.363 32.500 0.004 0.000 0.722 60 K HN 0.194 nan 8.250 nan 0.000 0.443 61 K N 0.254 120.628 120.400 -0.042 0.000 2.063 61 K HA -0.117 4.201 4.320 -0.003 0.000 0.208 61 K C 1.994 178.560 176.600 -0.057 0.000 1.048 61 K CA 1.388 57.640 56.287 -0.059 0.000 0.928 61 K CB -0.056 32.377 32.500 -0.112 0.000 0.713 61 K HN -0.023 nan 8.250 nan 0.000 0.442 62 V N 1.268 121.116 119.914 -0.109 0.000 2.343 62 V HA -0.268 3.850 4.120 -0.003 0.000 0.247 62 V C 2.332 178.471 176.094 0.075 0.000 1.051 62 V CA 2.063 64.347 62.300 -0.026 0.000 1.036 62 V CB -0.643 31.163 31.823 -0.029 0.000 0.654 62 V HN 0.375 nan 8.190 nan 0.000 0.451 63 A N -0.173 122.702 122.820 0.091 0.000 1.902 63 A HA -0.254 4.064 4.320 -0.003 0.000 0.217 63 A C 1.964 179.668 177.584 0.199 0.000 1.181 63 A CA 2.082 54.227 52.037 0.180 0.000 0.623 63 A CB -0.628 18.442 19.000 0.118 0.000 0.818 63 A HN 0.539 nan 8.150 nan 0.000 0.443 64 D N 0.016 120.485 120.400 0.115 0.000 2.117 64 D HA -0.024 4.614 4.640 -0.003 0.000 0.197 64 D C 2.219 178.574 176.300 0.092 0.000 0.987 64 D CA 1.507 55.566 54.000 0.099 0.000 0.829 64 D CB -0.397 40.440 40.800 0.062 0.000 0.961 64 D HN 0.418 nan 8.370 nan 0.000 0.460 65 A N 0.335 123.203 122.820 0.080 0.000 1.933 65 A HA -0.096 4.222 4.320 -0.003 0.000 0.218 65 A C 2.308 179.922 177.584 0.050 0.000 1.175 65 A CA 0.870 52.945 52.037 0.063 0.000 0.628 65 A CB -0.696 18.338 19.000 0.057 0.000 0.814 65 A HN 0.216 nan 8.150 nan 0.000 0.444 66 L N -0.956 120.321 121.223 0.090 0.000 2.156 66 L HA -0.116 4.222 4.340 -0.003 0.000 0.208 66 L C 3.005 179.748 176.870 -0.213 0.000 1.095 66 L CA 0.827 55.688 54.840 0.036 0.000 0.770 66 L CB -0.419 41.834 42.059 0.323 0.000 0.914 66 L HN 0.426 nan 8.230 nan 0.000 0.439 67 A N -0.037 122.780 122.820 -0.005 0.000 1.969 67 A HA -0.221 4.097 4.320 -0.003 0.000 0.218 67 A C 2.355 179.886 177.584 -0.089 0.000 1.169 67 A CA 1.659 53.661 52.037 -0.057 0.000 0.635 67 A CB -0.289 18.828 19.000 0.195 0.000 0.810 67 A HN 0.280 nan 8.150 nan 0.000 0.445 68 K N -0.457 119.939 120.400 -0.007 0.000 2.167 68 K HA 0.099 4.417 4.320 -0.003 0.000 0.203 68 K C 2.014 178.658 176.600 0.072 0.000 1.052 68 K CA 0.910 57.230 56.287 0.054 0.000 0.956 68 K CB -0.223 32.339 32.500 0.105 0.000 0.735 68 K HN 0.363 nan 8.250 nan 0.000 0.451 69 A N 0.638 123.472 122.820 0.023 0.000 1.969 69 A HA -0.011 4.307 4.320 -0.003 0.000 0.218 69 A C 2.192 179.819 177.584 0.072 0.000 1.169 69 A CA 1.532 53.616 52.037 0.078 0.000 0.635 69 A CB -0.517 18.512 19.000 0.050 0.000 0.810 69 A HN 0.396 nan 8.150 nan 0.000 0.445 70 A N -0.335 122.382 122.820 -0.172 0.000 2.014 70 A HA -0.058 4.261 4.320 -0.003 0.000 0.218 70 A C 1.714 179.151 177.584 -0.246 0.000 1.163 70 A CA 1.665 53.467 52.037 -0.392 0.000 0.652 70 A CB -0.360 18.214 19.000 -0.709 0.000 0.808 70 A HN 0.407 nan 8.150 nan 0.000 0.449 71 D N -0.445 119.819 120.400 -0.227 0.000 2.103 71 D HA -0.045 4.593 4.640 -0.003 0.000 0.199 71 D C 0.369 176.433 176.300 -0.394 0.000 0.978 71 D CA 1.145 54.941 54.000 -0.339 0.000 0.829 71 D CB -0.264 40.248 40.800 -0.480 0.000 0.981 71 D HN 0.665 nan 8.370 nan 0.000 0.464 72 H N -0.415 118.640 119.070 -0.026 0.000 2.579 72 H HA 0.248 4.802 4.556 -0.003 0.000 0.289 72 H C 1.389 176.718 175.328 0.002 0.000 1.270 72 H CA -0.394 55.648 56.048 -0.010 0.000 1.060 72 H CB 0.412 30.172 29.762 -0.002 0.000 1.554 72 H HN -0.158 nan 8.280 nan 0.000 0.515 73 V N 0.311 120.253 119.914 0.046 0.000 2.324 73 V HA -0.284 3.834 4.120 -0.003 0.000 0.250 73 V C 1.784 177.912 176.094 0.058 0.000 1.060 73 V CA 1.960 64.295 62.300 0.058 0.000 1.042 73 V CB -0.140 31.677 31.823 -0.011 0.000 0.650 73 V HN 0.636 nan 8.190 nan 0.000 0.450 74 E N -0.722 119.503 120.200 0.042 0.000 2.516 74 E HA -0.082 4.266 4.350 -0.003 0.000 0.199 74 E C 0.417 177.036 176.600 0.032 0.000 1.069 74 E CA 0.578 56.996 56.400 0.030 0.000 0.876 74 E CB 0.115 29.827 29.700 0.020 0.000 0.843 74 E HN 0.486 nan 8.360 nan 0.000 0.530 75 D N -0.581 119.852 120.400 0.054 0.000 2.735 75 D HA 0.126 4.764 4.640 -0.003 0.000 0.291 75 D C 0.472 176.793 176.300 0.035 0.000 1.205 75 D CA -0.085 53.935 54.000 0.033 0.000 0.777 75 D CB -0.003 40.815 40.800 0.030 0.000 1.234 75 D HN -0.016 nan 8.370 nan 0.000 0.520 76 L N 0.805 122.041 121.223 0.022 0.000 2.093 76 L HA 0.060 4.399 4.340 -0.003 0.000 0.208 76 L C -0.602 176.272 176.870 0.007 0.000 1.085 76 L CA 0.920 55.768 54.840 0.014 0.000 0.755 76 L CB -1.087 40.966 42.059 -0.011 0.000 0.904 76 L HN 0.228 nan 8.230 nan 0.000 0.435 77 P HA -0.152 nan 4.420 nan 0.000 0.215 77 P C 1.589 178.964 177.300 0.125 0.000 1.153 77 P CA 1.768 64.864 63.100 -0.005 0.000 0.853 77 P CB -0.159 31.441 31.700 -0.167 0.000 0.788 78 G N -0.035 108.794 108.800 0.049 0.000 2.394 78 G HA2 -0.185 3.773 3.960 -0.003 0.000 0.214 78 G HA3 -0.185 3.773 3.960 -0.003 0.000 0.214 78 G C 1.668 176.561 174.900 -0.011 0.000 1.176 78 G CA 0.847 45.963 45.100 0.028 0.000 0.786 78 G HN 0.320 nan 8.290 nan 0.000 0.533 79 A N 0.104 122.901 122.820 -0.039 0.000 2.019 79 A HA 0.215 4.533 4.320 -0.003 0.000 0.219 79 A C 1.803 179.383 177.584 -0.007 0.000 1.164 79 A CA 0.954 52.948 52.037 -0.072 0.000 0.644 79 A CB -0.215 18.772 19.000 -0.022 0.000 0.805 79 A HN 0.389 nan 8.150 nan 0.000 0.449 80 L N -0.212 121.030 121.223 0.031 0.000 3.288 80 L HA 0.134 4.472 4.340 -0.003 0.000 0.293 80 L C 1.755 178.656 176.870 0.051 0.000 1.294 80 L CA 0.451 55.316 54.840 0.042 0.000 1.006 80 L CB 0.329 42.408 42.059 0.033 0.000 1.407 80 L HN 0.362 nan 8.230 nan 0.000 0.592 81 S N -1.603 114.115 115.700 0.030 0.000 2.382 81 S HA -0.176 4.293 4.470 -0.003 0.000 0.228 81 S C 1.797 176.340 174.600 -0.095 0.000 1.027 81 S CA 1.795 59.954 58.200 -0.069 0.000 0.991 81 S CB -0.451 62.703 63.200 -0.077 0.000 0.823 81 S HN 0.414 nan 8.310 nan 0.000 0.469 82 T N 3.157 117.692 114.554 -0.031 0.000 2.708 82 T HA 0.100 4.448 4.350 -0.003 0.000 0.266 82 T C 1.722 176.449 174.700 0.045 0.000 1.037 82 T CA 1.547 63.644 62.100 -0.006 0.000 1.146 82 T CB -0.558 68.318 68.868 0.013 0.000 0.865 82 T HN 0.339 nan 8.240 nan 0.000 0.435 83 L N 0.798 122.072 121.223 0.086 0.000 2.275 83 L HA -0.015 4.323 4.340 -0.003 0.000 0.215 83 L C 2.782 179.798 176.870 0.243 0.000 1.119 83 L CA 0.685 55.646 54.840 0.201 0.000 0.790 83 L CB -0.468 41.684 42.059 0.155 0.000 0.919 83 L HN 0.251 nan 8.230 nan 0.000 0.443 84 S N -0.213 115.540 115.700 0.088 0.000 2.387 84 S HA -0.165 4.304 4.470 -0.003 0.000 0.226 84 S C 1.491 176.109 174.600 0.029 0.000 1.026 84 S CA 1.287 59.515 58.200 0.047 0.000 0.972 84 S CB -0.050 63.120 63.200 -0.050 0.000 0.814 84 S HN 0.399 nan 8.310 nan 0.000 0.477 85 D N 0.903 121.291 120.400 -0.020 0.000 2.144 85 D HA 0.021 4.660 4.640 -0.003 0.000 0.200 85 D C 1.901 178.252 176.300 0.085 0.000 0.978 85 D CA 0.536 54.539 54.000 0.006 0.000 0.833 85 D CB -0.089 40.679 40.800 -0.053 0.000 0.961 85 D HN 0.277 nan 8.370 nan 0.000 0.470 86 L N -0.165 121.111 121.223 0.090 0.000 1.976 86 L HA -0.219 4.119 4.340 -0.003 0.000 0.209 86 L C 1.898 178.763 176.870 -0.008 0.000 1.071 86 L CA 1.670 56.524 54.840 0.024 0.000 0.746 86 L CB -0.216 41.832 42.059 -0.018 0.000 0.890 86 L HN 0.220 nan 8.230 nan 0.000 0.432 87 H N -1.419 117.717 119.070 0.110 0.000 2.436 87 H HA 0.058 4.612 4.556 -0.003 0.000 0.294 87 H C 1.867 177.268 175.328 0.122 0.000 1.048 87 H CA 1.118 57.257 56.048 0.151 0.000 1.353 87 H CB 0.110 30.033 29.762 0.268 0.000 1.414 87 H HN 0.403 nan 8.280 nan 0.000 0.536 88 A N -0.673 122.268 122.820 0.201 0.000 1.942 88 A HA -0.010 4.309 4.320 -0.003 0.000 0.209 88 A C 1.871 179.526 177.584 0.119 0.000 1.214 88 A CA 0.990 53.108 52.037 0.134 0.000 0.686 88 A CB -0.253 18.807 19.000 0.100 0.000 0.871 88 A HN 0.455 nan 8.150 nan 0.000 0.460 89 H N -0.391 118.695 119.070 0.028 0.000 2.344 89 H HA 0.182 4.737 4.556 -0.003 0.000 0.307 89 H C 2.063 177.397 175.328 0.009 0.000 1.057 89 H CA 1.871 57.925 56.048 0.009 0.000 1.373 89 H CB 0.025 29.777 29.762 -0.015 0.000 1.421 89 H HN 0.332 nan 8.280 nan 0.000 0.532 90 K N -0.000 120.402 120.400 0.003 0.000 2.005 90 K HA -0.000 4.318 4.320 -0.003 0.000 0.206 90 K C 2.030 178.593 176.600 -0.062 0.000 1.044 90 K CA 1.263 57.513 56.287 -0.061 0.000 0.942 90 K CB -0.009 32.496 32.500 0.009 0.000 0.727 90 K HN 0.281 nan 8.250 nan 0.000 0.439 91 L N 0.496 121.708 121.223 -0.019 0.000 2.240 91 L HA 0.052 4.390 4.340 -0.003 0.000 0.211 91 L C 0.282 177.207 176.870 0.093 0.000 1.106 91 L CA 0.169 55.019 54.840 0.016 0.000 0.793 91 L CB -0.064 41.986 42.059 -0.015 0.000 0.927 91 L HN 0.239 nan 8.230 nan 0.000 0.446 92 R N -0.165 120.385 120.500 0.084 0.000 3.422 92 R HA -0.125 4.213 4.340 -0.003 0.000 0.267 92 R C -0.557 175.869 176.300 0.209 0.000 1.074 92 R CA 0.158 56.321 56.100 0.106 0.000 0.718 92 R CB -2.777 27.552 30.300 0.048 0.000 1.157 92 R HN 0.128 nan 8.270 nan 0.000 0.440 93 V N 1.412 121.468 119.914 0.236 0.000 2.529 93 V HA 0.001 4.120 4.120 -0.003 0.000 0.292 93 V C 1.358 177.572 176.094 0.200 0.000 1.028 93 V CA -0.135 62.292 62.300 0.212 0.000 1.074 93 V CB 1.038 32.953 31.823 0.153 0.000 0.958 93 V HN 0.151 nan 8.190 nan 0.000 0.481 94 D N 6.731 127.251 120.400 0.199 0.000 2.458 94 D HA 0.070 4.708 4.640 -0.003 0.000 0.243 94 D C -1.502 174.866 176.300 0.113 0.000 1.146 94 D CA -1.384 52.704 54.000 0.147 0.000 0.877 94 D CB 1.965 42.871 40.800 0.177 0.000 1.176 94 D HN 0.258 nan 8.370 nan 0.000 0.461 95 P HA -0.166 nan 4.420 nan 0.000 0.218 95 P C 1.559 178.840 177.300 -0.031 0.000 1.148 95 P CA 0.974 64.098 63.100 0.040 0.000 0.822 95 P CB 0.049 31.722 31.700 -0.045 0.000 0.784 96 V N -2.259 117.559 119.914 -0.160 0.000 2.469 96 V HA -0.303 3.815 4.120 -0.003 0.000 0.251 96 V C 1.682 177.279 176.094 -0.829 0.000 1.064 96 V CA 2.230 64.230 62.300 -0.501 0.000 1.066 96 V CB -2.080 29.450 31.823 -0.488 0.000 0.667 96 V HN 0.038 nan 8.190 nan 0.000 0.461 97 N N 0.643 119.131 118.700 -0.355 0.000 2.149 97 N HA -0.095 4.643 4.740 -0.003 0.000 0.188 97 N C 1.553 176.926 175.510 -0.229 0.000 1.019 97 N CA 2.001 54.937 53.050 -0.190 0.000 0.857 97 N CB -0.505 37.877 38.487 -0.176 0.000 0.997 97 N HN 0.544 nan 8.380 nan 0.000 0.426 98 F N 1.351 121.174 119.950 -0.212 0.000 2.134 98 F HA -0.054 4.472 4.527 -0.002 0.000 0.299 98 F C 2.129 177.834 175.800 -0.159 0.000 1.097 98 F CA 1.053 58.963 58.000 -0.150 0.000 1.264 98 F CB -0.082 38.833 39.000 -0.142 0.000 1.001 98 F HN -0.063 nan 8.300 nan 0.000 0.479 99 K N -0.564 119.776 120.400 -0.100 0.000 2.103 99 K HA -0.170 4.148 4.320 -0.003 0.000 0.207 99 K C 1.891 178.423 176.600 -0.114 0.000 1.048 99 K CA 1.336 57.529 56.287 -0.156 0.000 0.930 99 K CB -0.425 31.899 32.500 -0.293 0.000 0.716 99 K HN 0.178 nan 8.250 nan 0.000 0.444 100 F N 0.801 120.613 119.950 -0.230 0.000 2.113 100 F HA -0.138 4.388 4.527 -0.002 0.000 0.297 100 F C 2.203 177.894 175.800 -0.182 0.000 1.103 100 F CA 0.542 58.257 58.000 -0.475 0.000 1.248 100 F CB -0.953 37.592 39.000 -0.758 0.000 0.999 100 F HN -0.039 nan 8.300 nan 0.000 0.475 101 L N -0.476 120.778 121.223 0.052 0.000 2.072 101 L HA -0.094 4.244 4.340 -0.003 0.000 0.205 101 L C 2.360 179.271 176.870 0.069 0.000 1.079 101 L CA 1.542 56.395 54.840 0.022 0.000 0.752 101 L CB -1.164 40.850 42.059 -0.074 0.000 0.906 101 L HN -0.025 nan 8.230 nan 0.000 0.436 102 S N -1.036 114.721 115.700 0.096 0.000 2.365 102 S HA -0.290 4.178 4.470 -0.003 0.000 0.225 102 S C 1.985 176.696 174.600 0.185 0.000 1.039 102 S CA 1.571 59.856 58.200 0.141 0.000 1.033 102 S CB -0.683 62.599 63.200 0.136 0.000 0.887 102 S HN 0.699 nan 8.310 nan 0.000 0.447 103 H N -0.019 119.117 119.070 0.110 0.000 2.321 103 H HA -0.102 4.452 4.556 -0.003 0.000 0.300 103 H C 2.091 177.493 175.328 0.125 0.000 1.087 103 H CA 1.766 57.899 56.048 0.141 0.000 1.319 103 H CB -0.333 29.532 29.762 0.172 0.000 1.379 103 H HN 0.414 nan 8.280 nan 0.000 0.501 104 C N 0.865 120.172 119.300 0.012 0.000 2.419 104 C HA -0.101 4.358 4.460 -0.003 0.000 0.281 104 C C 2.839 177.783 174.990 -0.077 0.000 1.336 104 C CA 0.371 59.352 59.018 -0.062 0.000 1.770 104 C CB -1.086 26.683 27.740 0.048 0.000 1.929 104 C HN 0.518 nan 8.230 nan 0.000 0.509 105 L N 0.373 121.588 121.223 -0.013 0.000 2.109 105 L HA 0.046 4.385 4.340 -0.003 0.000 0.207 105 L C 2.188 179.034 176.870 -0.040 0.000 1.086 105 L CA 1.692 56.535 54.840 0.004 0.000 0.760 105 L CB -0.788 41.328 42.059 0.095 0.000 0.910 105 L HN 0.285 nan 8.230 nan 0.000 0.437 106 L N -1.993 119.219 121.223 -0.018 0.000 2.156 106 L HA -0.134 4.204 4.340 -0.003 0.000 0.208 106 L C 2.359 179.025 176.870 -0.339 0.000 1.095 106 L CA 0.494 55.307 54.840 -0.045 0.000 0.770 106 L CB -0.420 41.733 42.059 0.156 0.000 0.914 106 L HN 0.067 nan 8.230 nan 0.000 0.439 107 V N -0.471 119.250 119.914 -0.321 0.000 2.295 107 V HA -0.280 3.838 4.120 -0.003 0.000 0.246 107 V C 2.539 178.441 176.094 -0.320 0.000 1.049 107 V CA 2.334 64.428 62.300 -0.344 0.000 1.024 107 V CB -0.783 30.853 31.823 -0.312 0.000 0.648 107 V HN 0.478 nan 8.190 nan 0.000 0.447 108 T N 0.523 114.933 114.554 -0.241 0.000 2.622 108 T HA -0.193 4.155 4.350 -0.003 0.000 0.266 108 T C 1.883 176.409 174.700 -0.291 0.000 1.047 108 T CA 1.577 63.571 62.100 -0.177 0.000 1.159 108 T CB -0.421 68.360 68.868 -0.144 0.000 0.863 108 T HN 0.169 nan 8.240 nan 0.000 0.422 109 L N 1.109 122.077 121.223 -0.424 0.000 2.187 109 L HA 0.011 4.349 4.340 -0.003 0.000 0.213 109 L C 2.691 179.178 176.870 -0.638 0.000 1.100 109 L CA 1.333 55.881 54.840 -0.486 0.000 0.765 109 L CB -1.231 40.631 42.059 -0.328 0.000 0.904 109 L HN 0.287 nan 8.230 nan 0.000 0.437 110 A N -2.134 120.092 122.820 -0.990 0.000 1.929 110 A HA -0.190 4.129 4.320 -0.003 0.000 0.216 110 A C 2.427 179.753 177.584 -0.431 0.000 1.176 110 A CA 1.547 53.014 52.037 -0.951 0.000 0.628 110 A CB -1.109 17.321 19.000 -0.950 0.000 0.816 110 A HN 0.502 nan 8.150 nan 0.000 0.444 111 C N -1.476 117.614 119.300 -0.351 0.000 2.450 111 C HA -0.008 4.450 4.460 -0.003 0.000 0.279 111 C C 2.437 177.189 174.990 -0.395 0.000 1.335 111 C CA 0.903 59.733 59.018 -0.313 0.000 1.749 111 C CB -1.312 26.255 27.740 -0.288 0.000 1.963 111 C HN 0.647 nan 8.230 nan 0.000 0.501 112 H N -2.232 116.637 119.070 -0.335 0.000 2.557 112 H HA 0.119 4.673 4.556 -0.003 0.000 0.281 112 H C 0.379 175.386 175.328 -0.535 0.000 0.990 112 H CA 0.785 56.594 56.048 -0.398 0.000 1.278 112 H CB 0.176 29.642 29.762 -0.492 0.000 1.451 112 H HN 0.555 nan 8.280 nan 0.000 0.516 113 H N 0.801 119.778 119.070 -0.154 0.000 2.471 113 H HA 0.136 4.690 4.556 -0.003 0.000 0.234 113 H C -1.833 173.476 175.328 -0.031 0.000 1.388 113 H CA -1.392 54.605 56.048 -0.085 0.000 1.198 113 H CB 1.287 31.004 29.762 -0.075 0.000 1.714 113 H HN 0.317 nan 8.280 nan 0.000 0.536 114 P HA -0.080 nan 4.420 nan 0.000 0.221 114 P C 1.742 179.097 177.300 0.091 0.000 1.150 114 P CA 0.875 63.997 63.100 0.036 0.000 0.800 114 P CB 0.189 31.868 31.700 -0.035 0.000 0.787 115 G N 0.776 109.616 108.800 0.067 0.000 2.404 115 G HA2 -0.182 3.776 3.960 -0.003 0.000 0.215 115 G HA3 -0.182 3.776 3.960 -0.003 0.000 0.215 115 G C 1.187 176.140 174.900 0.087 0.000 1.174 115 G CA 0.698 45.836 45.100 0.064 0.000 0.780 115 G HN 0.203 nan 8.290 nan 0.000 0.537 116 D N -0.373 120.100 120.400 0.121 0.000 2.333 116 D HA 0.003 4.641 4.640 -0.003 0.000 0.208 116 D C 0.262 176.636 176.300 0.122 0.000 0.984 116 D CA -0.144 53.918 54.000 0.104 0.000 0.873 116 D CB 0.083 40.942 40.800 0.098 0.000 0.935 116 D HN 0.254 nan 8.370 nan 0.000 0.521 117 F N 3.317 123.275 119.950 0.013 0.000 2.661 117 F HA 0.060 4.585 4.527 -0.003 0.000 0.356 117 F C 0.968 176.783 175.800 0.025 0.000 1.244 117 F CA -0.467 57.537 58.000 0.005 0.000 1.290 117 F CB -0.349 38.634 39.000 -0.028 0.000 1.677 117 F HN -0.267 nan 8.300 nan 0.000 0.649 118 T N 1.380 115.881 114.554 -0.089 0.000 2.816 118 T HA 0.291 4.639 4.350 -0.003 0.000 0.282 118 T C -1.578 173.052 174.700 -0.117 0.000 0.993 118 T CA -1.653 60.413 62.100 -0.057 0.000 0.994 118 T CB 1.220 70.068 68.868 -0.033 0.000 1.025 118 T HN 0.119 nan 8.240 nan 0.000 0.529 119 P HA -0.045 nan 4.420 nan 0.000 0.216 119 P C 1.613 178.869 177.300 -0.072 0.000 1.153 119 P CA 1.573 64.662 63.100 -0.018 0.000 0.858 119 P CB -0.333 31.368 31.700 0.002 0.000 0.789 120 A N -1.385 121.394 122.820 -0.067 0.000 1.968 120 A HA -0.151 4.167 4.320 -0.003 0.000 0.217 120 A C 2.198 179.730 177.584 -0.086 0.000 1.169 120 A CA 1.741 53.738 52.037 -0.067 0.000 0.638 120 A CB -1.278 17.696 19.000 -0.044 0.000 0.812 120 A HN 0.102 nan 8.150 nan 0.000 0.446 121 M N -0.671 118.856 119.600 -0.122 0.000 2.099 121 M HA -0.124 4.354 4.480 -0.003 0.000 0.262 121 M C 1.949 178.135 176.300 -0.191 0.000 1.067 121 M CA 2.276 57.486 55.300 -0.149 0.000 1.124 121 M CB -0.905 31.584 32.600 -0.185 0.000 1.353 121 M HN 0.661 nan 8.290 nan 0.000 0.410 122 H N -0.687 118.080 119.070 -0.504 0.000 2.387 122 H HA -0.111 4.444 4.556 -0.003 0.000 0.299 122 H C 1.677 176.915 175.328 -0.149 0.000 1.099 122 H CA 1.261 57.002 56.048 -0.512 0.000 1.315 122 H CB 0.175 29.577 29.762 -0.599 0.000 1.380 122 H HN 0.490 nan 8.280 nan 0.000 0.513 123 A N 0.223 122.940 122.820 -0.172 0.000 1.902 123 A HA -0.152 4.166 4.320 -0.003 0.000 0.217 123 A C 2.629 180.193 177.584 -0.034 0.000 1.181 123 A CA 1.674 53.623 52.037 -0.147 0.000 0.623 123 A CB -0.686 18.242 19.000 -0.121 0.000 0.818 123 A HN 0.478 nan 8.150 nan 0.000 0.443 124 S N -0.122 115.572 115.700 -0.010 0.000 2.355 124 S HA -0.069 4.399 4.470 -0.003 0.000 0.222 124 S C 1.829 176.507 174.600 0.129 0.000 1.031 124 S CA 1.454 59.677 58.200 0.038 0.000 0.993 124 S CB -0.440 62.766 63.200 0.009 0.000 0.859 124 S HN 0.505 nan 8.310 nan 0.000 0.453 125 L N 1.039 122.360 121.223 0.163 0.000 2.093 125 L HA -0.122 4.217 4.340 -0.003 0.000 0.208 125 L C 2.330 179.400 176.870 0.333 0.000 1.085 125 L CA 1.320 56.352 54.840 0.320 0.000 0.755 125 L CB -0.555 41.708 42.059 0.340 0.000 0.904 125 L HN 0.261 nan 8.230 nan 0.000 0.435 126 D N 0.133 120.682 120.400 0.247 0.000 2.144 126 D HA -0.202 4.437 4.640 -0.003 0.000 0.199 126 D C 2.256 178.635 176.300 0.132 0.000 0.984 126 D CA 1.192 55.310 54.000 0.198 0.000 0.834 126 D CB 0.177 41.052 40.800 0.125 0.000 0.955 126 D HN 0.034 nan 8.370 nan 0.000 0.465 127 K N -0.954 119.517 120.400 0.117 0.000 2.062 127 K HA -0.111 4.208 4.320 -0.003 0.000 0.205 127 K C 2.002 178.675 176.600 0.123 0.000 1.051 127 K CA 0.592 56.931 56.287 0.087 0.000 0.941 127 K CB -0.270 32.270 32.500 0.068 0.000 0.719 127 K HN 0.179 nan 8.250 nan 0.000 0.440 128 F N 1.981 121.947 119.950 0.027 0.000 2.075 128 F HA -0.182 4.343 4.527 -0.003 0.000 0.297 128 F C 1.735 177.543 175.800 0.012 0.000 1.113 128 F CA 1.416 59.422 58.000 0.009 0.000 1.218 128 F CB -0.435 38.577 39.000 0.021 0.000 0.984 128 F HN -0.086 nan 8.300 nan 0.000 0.472 129 L N -0.076 121.079 121.223 -0.113 0.000 2.131 129 L HA -0.149 4.189 4.340 -0.003 0.000 0.210 129 L C 2.750 179.541 176.870 -0.131 0.000 1.092 129 L CA 0.990 55.717 54.840 -0.187 0.000 0.759 129 L CB -1.176 40.914 42.059 0.052 0.000 0.903 129 L HN 0.277 nan 8.230 nan 0.000 0.435 130 A N 0.200 122.983 122.820 -0.061 0.000 1.898 130 A HA -0.184 4.134 4.320 -0.003 0.000 0.216 130 A C 2.519 180.031 177.584 -0.119 0.000 1.181 130 A CA 1.953 53.951 52.037 -0.066 0.000 0.620 130 A CB -0.564 18.420 19.000 -0.027 0.000 0.819 130 A HN 0.493 nan 8.150 nan 0.000 0.442 131 S N -0.329 115.294 115.700 -0.128 0.000 2.387 131 S HA -0.075 4.394 4.470 -0.003 0.000 0.226 131 S C 1.714 176.192 174.600 -0.204 0.000 1.026 131 S CA 1.110 59.227 58.200 -0.139 0.000 0.972 131 S CB -0.788 62.362 63.200 -0.082 0.000 0.814 131 S HN 0.222 nan 8.310 nan 0.000 0.477 132 V N 2.366 122.096 119.914 -0.307 0.000 2.332 132 V HA -0.178 3.940 4.120 -0.003 0.000 0.248 132 V C 2.761 178.692 176.094 -0.271 0.000 1.055 132 V CA 2.158 64.266 62.300 -0.321 0.000 1.038 132 V CB -1.074 30.462 31.823 -0.478 0.000 0.651 132 V HN 0.525 nan 8.190 nan 0.000 0.450 133 S N -0.469 115.069 115.700 -0.271 0.000 2.368 133 S HA -0.190 4.279 4.470 -0.003 0.000 0.224 133 S C 2.074 176.390 174.600 -0.473 0.000 1.029 133 S CA 1.849 59.779 58.200 -0.449 0.000 0.988 133 S CB -0.400 62.643 63.200 -0.262 0.000 0.838 133 S HN 0.703 nan 8.310 nan 0.000 0.462 134 T N 2.108 116.492 114.554 -0.283 0.000 2.684 134 T HA -0.072 4.276 4.350 -0.003 0.000 0.267 134 T C 1.924 176.506 174.700 -0.196 0.000 1.036 134 T CA 1.308 63.277 62.100 -0.217 0.000 1.148 134 T CB -0.469 68.306 68.868 -0.155 0.000 0.863 134 T HN 0.191 nan 8.240 nan 0.000 0.436 135 V N 1.448 121.256 119.914 -0.177 0.000 2.427 135 V HA -0.059 4.060 4.120 -0.003 0.000 0.248 135 V C 2.430 178.503 176.094 -0.036 0.000 1.051 135 V CA 1.140 63.387 62.300 -0.088 0.000 1.048 135 V CB -0.513 31.267 31.823 -0.071 0.000 0.666 135 V HN 0.420 nan 8.190 nan 0.000 0.456 136 L N 0.658 121.756 121.223 -0.208 0.000 2.240 136 L HA -0.018 4.320 4.340 -0.003 0.000 0.211 136 L C 2.144 178.877 176.870 -0.229 0.000 1.106 136 L CA 2.136 56.833 54.840 -0.239 0.000 0.793 136 L CB -0.990 40.801 42.059 -0.447 0.000 0.927 136 L HN 0.624 nan 8.230 nan 0.000 0.446 137 T N -6.160 108.199 114.554 -0.323 0.000 3.214 137 T HA 0.123 4.472 4.350 -0.003 0.000 0.264 137 T C 1.486 176.147 174.700 -0.065 0.000 1.012 137 T CA 0.085 62.062 62.100 -0.205 0.000 0.901 137 T CB 0.700 69.382 68.868 -0.310 0.000 1.070 137 T HN -0.066 nan 8.240 nan 0.000 0.561 138 S N 1.309 117.013 115.700 0.007 0.000 2.510 138 S HA 0.263 4.731 4.470 -0.003 0.000 0.230 138 S C -0.138 174.545 174.600 0.138 0.000 1.066 138 S CA -0.156 58.083 58.200 0.065 0.000 0.941 138 S CB -0.202 63.044 63.200 0.077 0.000 0.829 138 S HN 0.644 nan 8.310 nan 0.000 0.530 139 K N 0.844 121.355 120.400 0.186 0.000 6.399 139 K HA -0.157 4.161 4.320 -0.003 0.000 0.786 139 K C -1.037 175.710 176.600 0.245 0.000 1.948 139 K CA 0.604 56.973 56.287 0.137 0.000 1.668 139 K CB -1.351 31.210 32.500 0.102 0.000 2.091 139 K HN 0.571 nan 8.250 nan 0.000 0.304 140 Y N -0.126 120.165 120.300 -0.015 0.000 3.276 140 Y HA 0.718 5.266 4.550 -0.003 0.000 0.261 140 Y C -0.018 175.863 175.900 -0.033 0.000 2.199 140 Y CA -1.004 57.082 58.100 -0.024 0.000 0.968 140 Y CB 0.841 39.286 38.460 -0.027 0.000 1.755 140 Y HN 0.504 nan 8.280 nan 0.000 0.487 141 R N 0.000 120.489 120.500 -0.018 0.000 2.786 141 R HA 0.000 4.338 4.340 -0.003 0.000 0.208 141 R CA 0.000 56.026 56.100 -0.123 0.000 0.921 141 R CB 0.000 30.244 30.300 -0.093 0.000 0.687 141 R HN 0.000 nan 8.270 nan 0.000 0.535