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 1lfl_1_S DATA FIRST_RESID 1 DATA SEQUENCE VHLTPEEKSA VTALWGKVNV DEVGGEALGR LLVVYPWTQR FFESFGDLST DATA SEQUENCE PDAVMGNPKV KAHGKKVLGA FSDGLAHLDN LKGTFATLSE LHCDKLHVDP DATA SEQUENCE ENFRLLGNVL VCVLAHHFGK EFTPPVQAAY QKVVAGVANA LAHKYH 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 0.000 176.114 176.094 0.033 0.000 1.182 1 V CA 0.000 62.305 62.300 0.008 0.000 1.235 1 V CB 0.000 31.814 31.823 -0.015 0.000 1.184 2 H N 2.138 121.184 119.070 -0.040 0.000 2.539 2 H HA 0.849 5.405 4.556 -0.000 0.000 0.332 2 H C -2.048 173.255 175.328 -0.042 0.000 1.031 2 H CA -0.616 55.409 56.048 -0.039 0.000 1.206 2 H CB 1.690 31.434 29.762 -0.030 0.000 1.446 2 H HN 0.674 nan 8.280 nan 0.000 0.496 3 L N 3.394 124.378 121.223 -0.398 0.000 2.354 3 L HA 0.275 4.615 4.340 -0.000 0.000 0.269 3 L C 0.863 177.524 176.870 -0.348 0.000 1.005 3 L CA -0.795 53.907 54.840 -0.229 0.000 0.819 3 L CB 1.982 43.938 42.059 -0.173 0.000 1.311 3 L HN 0.733 nan 8.230 nan 0.000 0.423 4 T N -1.254 113.234 114.554 -0.110 0.000 2.860 4 T HA 0.275 4.625 4.350 -0.000 0.000 0.299 4 T C -1.891 172.754 174.700 -0.093 0.000 1.045 4 T CA -1.197 60.868 62.100 -0.058 0.000 1.071 4 T CB 0.964 69.841 68.868 0.015 0.000 0.985 4 T HN 0.416 nan 8.240 nan 0.000 0.537 5 P HA -0.169 nan 4.420 nan 0.000 0.214 5 P C 1.641 178.910 177.300 -0.053 0.000 1.169 5 P CA 1.217 64.279 63.100 -0.064 0.000 0.908 5 P CB 0.008 31.685 31.700 -0.039 0.000 0.791 6 E N -0.028 120.151 120.200 -0.035 0.000 2.171 6 E HA -0.233 4.117 4.350 -0.000 0.000 0.197 6 E C 1.875 178.455 176.600 -0.034 0.000 0.997 6 E CA 1.337 57.721 56.400 -0.027 0.000 0.810 6 E CB -0.725 28.965 29.700 -0.018 0.000 0.738 6 E HN 0.524 nan 8.360 nan 0.000 0.467 7 E N 0.664 120.836 120.200 -0.047 0.000 2.051 7 E HA -0.100 4.250 4.350 -0.000 0.000 0.189 7 E C 2.102 178.653 176.600 -0.082 0.000 0.979 7 E CA 0.757 57.121 56.400 -0.059 0.000 0.803 7 E CB -0.060 29.600 29.700 -0.066 0.000 0.761 7 E HN 0.087 nan 8.360 nan 0.000 0.451 8 K N 0.960 121.301 120.400 -0.098 0.000 2.147 8 K HA -0.127 4.193 4.320 -0.000 0.000 0.205 8 K C 2.076 178.635 176.600 -0.069 0.000 1.049 8 K CA 1.536 57.758 56.287 -0.108 0.000 0.936 8 K CB 0.029 32.458 32.500 -0.119 0.000 0.722 8 K HN 0.085 nan 8.250 nan 0.000 0.446 9 S N -0.842 114.830 115.700 -0.046 0.000 2.522 9 S HA 0.077 4.547 4.470 -0.000 0.000 0.227 9 S C 1.826 176.428 174.600 0.002 0.000 0.986 9 S CA 0.412 58.600 58.200 -0.020 0.000 0.929 9 S CB 0.425 63.614 63.200 -0.018 0.000 0.769 9 S HN 0.342 nan 8.310 nan 0.000 0.529 10 A N 1.161 123.981 122.820 -0.000 0.000 1.997 10 A HA 0.376 4.696 4.320 -0.000 0.000 0.212 10 A C 2.176 179.829 177.584 0.115 0.000 1.178 10 A CA 0.716 52.778 52.037 0.040 0.000 0.698 10 A CB -0.568 18.446 19.000 0.023 0.000 0.842 10 A HN 0.383 nan 8.150 nan 0.000 0.458 11 V N 0.821 120.749 119.914 0.024 0.000 2.453 11 V HA -0.180 3.940 4.120 -0.000 0.000 0.247 11 V C 2.941 179.125 176.094 0.150 0.000 1.048 11 V CA 2.394 64.683 62.300 -0.017 0.000 1.049 11 V CB -1.018 30.585 31.823 -0.367 0.000 0.672 11 V HN 0.798 nan 8.190 nan 0.000 0.457 12 T N -1.226 113.374 114.554 0.078 0.000 2.896 12 T HA -0.015 4.335 4.350 -0.000 0.000 0.263 12 T C 1.964 176.765 174.700 0.168 0.000 1.050 12 T CA 1.192 63.367 62.100 0.126 0.000 1.140 12 T CB -0.373 68.524 68.868 0.048 0.000 0.877 12 T HN 0.413 nan 8.240 nan 0.000 0.457 13 A N 1.734 124.620 122.820 0.111 0.000 1.898 13 A HA 0.178 4.498 4.320 -0.000 0.000 0.216 13 A C 2.345 179.966 177.584 0.062 0.000 1.181 13 A CA 1.117 53.197 52.037 0.073 0.000 0.620 13 A CB -0.808 18.214 19.000 0.037 0.000 0.819 13 A HN 0.467 nan 8.150 nan 0.000 0.442 14 L N -1.513 119.770 121.223 0.101 0.000 2.313 14 L HA -0.040 4.300 4.340 -0.000 0.000 0.214 14 L C 1.934 178.850 176.870 0.077 0.000 1.119 14 L CA 1.195 56.014 54.840 -0.035 0.000 0.809 14 L CB -0.548 41.535 42.059 0.040 0.000 0.933 14 L HN 0.802 nan 8.230 nan 0.000 0.449 15 W N 0.457 121.803 121.300 0.077 0.000 2.863 15 W HA 0.010 4.670 4.660 -0.000 0.000 0.258 15 W C 1.710 178.276 176.519 0.077 0.000 1.298 15 W CA 0.792 58.209 57.345 0.121 0.000 1.451 15 W CB 0.112 29.684 29.460 0.187 0.000 1.107 15 W HN 0.243 nan 8.180 nan 0.000 0.641 16 G N 1.329 110.221 108.800 0.153 0.000 2.422 16 G HA2 -0.276 3.684 3.960 -0.000 0.000 0.218 16 G HA3 -0.276 3.684 3.960 -0.000 0.000 0.218 16 G C 1.255 176.147 174.900 -0.013 0.000 1.140 16 G CA 0.699 45.838 45.100 0.065 0.000 0.775 16 G HN 0.344 nan 8.290 nan 0.000 0.545 17 K N 0.355 120.750 120.400 -0.009 0.000 2.675 17 K HA 0.434 4.754 4.320 -0.000 0.000 0.213 17 K C -0.690 175.957 176.600 0.079 0.000 1.074 17 K CA -0.301 56.007 56.287 0.035 0.000 1.172 17 K CB 0.860 33.406 32.500 0.077 0.000 0.927 17 K HN 0.037 nan 8.250 nan 0.000 0.471 18 V N 2.335 122.177 119.914 -0.119 0.000 2.347 18 V HA 0.074 4.194 4.120 -0.000 0.000 0.280 18 V C -0.193 175.689 176.094 -0.352 0.000 1.021 18 V CA -1.039 61.097 62.300 -0.272 0.000 0.847 18 V CB 1.075 32.519 31.823 -0.631 0.000 0.990 18 V HN 0.423 nan 8.190 nan 0.000 0.444 19 N N 4.077 122.599 118.700 -0.296 0.000 2.438 19 N HA -0.001 4.739 4.740 -0.000 0.000 0.267 19 N C 1.143 176.497 175.510 -0.261 0.000 1.222 19 N CA 0.158 53.074 53.050 -0.223 0.000 0.930 19 N CB 1.762 40.148 38.487 -0.167 0.000 1.083 19 N HN 0.535 nan 8.380 nan 0.000 0.476 20 V N 1.534 121.319 119.914 -0.214 0.000 2.427 20 V HA -0.166 3.954 4.120 -0.000 0.000 0.248 20 V C 1.215 177.239 176.094 -0.115 0.000 1.051 20 V CA 1.658 63.854 62.300 -0.174 0.000 1.048 20 V CB -0.531 31.238 31.823 -0.091 0.000 0.666 20 V HN 0.443 nan 8.190 nan 0.000 0.456 21 D N 0.069 120.412 120.400 -0.095 0.000 2.149 21 D HA -0.080 4.560 4.640 -0.000 0.000 0.201 21 D C 2.297 178.550 176.300 -0.079 0.000 0.972 21 D CA 1.236 55.195 54.000 -0.068 0.000 0.835 21 D CB -0.113 40.655 40.800 -0.052 0.000 0.966 21 D HN 0.460 nan 8.370 nan 0.000 0.476 22 E N 0.297 120.433 120.200 -0.106 0.000 2.021 22 E HA -0.038 4.312 4.350 -0.000 0.000 0.189 22 E C 2.463 178.982 176.600 -0.134 0.000 0.980 22 E CA 0.394 56.730 56.400 -0.107 0.000 0.803 22 E CB -0.473 29.163 29.700 -0.107 0.000 0.766 22 E HN 0.128 nan 8.360 nan 0.000 0.449 23 V N 1.428 121.219 119.914 -0.204 0.000 2.295 23 V HA -0.210 3.910 4.120 -0.000 0.000 0.246 23 V C 2.440 178.449 176.094 -0.141 0.000 1.049 23 V CA 2.055 64.224 62.300 -0.218 0.000 1.024 23 V CB -1.236 30.394 31.823 -0.321 0.000 0.648 23 V HN 0.342 nan 8.190 nan 0.000 0.447 24 G N 0.250 108.982 108.800 -0.113 0.000 2.514 24 G HA2 -0.239 3.721 3.960 -0.000 0.000 0.217 24 G HA3 -0.239 3.721 3.960 -0.000 0.000 0.217 24 G C 1.643 176.519 174.900 -0.041 0.000 1.198 24 G CA 1.146 46.213 45.100 -0.055 0.000 0.780 24 G HN 0.597 nan 8.290 nan 0.000 0.565 25 G N 0.172 108.945 108.800 -0.045 0.000 2.418 25 G HA2 -0.169 3.791 3.960 -0.000 0.000 0.217 25 G HA3 -0.169 3.791 3.960 -0.000 0.000 0.217 25 G C 1.572 176.442 174.900 -0.050 0.000 1.158 25 G CA 1.252 46.333 45.100 -0.033 0.000 0.771 25 G HN 0.556 nan 8.290 nan 0.000 0.545 26 E N 0.477 120.634 120.200 -0.071 0.000 2.051 26 E HA -0.053 4.297 4.350 -0.000 0.000 0.192 26 E C 2.818 179.365 176.600 -0.087 0.000 0.991 26 E CA 1.017 57.365 56.400 -0.086 0.000 0.799 26 E CB -0.273 29.367 29.700 -0.100 0.000 0.748 26 E HN 0.303 nan 8.360 nan 0.000 0.449 27 A N 1.221 123.991 122.820 -0.084 0.000 1.873 27 A HA -0.223 4.097 4.320 -0.000 0.000 0.218 27 A C 2.189 179.748 177.584 -0.041 0.000 1.193 27 A CA 1.673 53.669 52.037 -0.067 0.000 0.629 27 A CB -0.920 18.039 19.000 -0.069 0.000 0.826 27 A HN 0.397 nan 8.150 nan 0.000 0.447 28 L N -0.070 121.136 121.223 -0.028 0.000 2.083 28 L HA -0.030 4.310 4.340 -0.000 0.000 0.209 28 L C 2.436 179.261 176.870 -0.075 0.000 1.083 28 L CA 2.187 57.009 54.840 -0.030 0.000 0.752 28 L CB -1.024 41.039 42.059 0.006 0.000 0.899 28 L HN 0.351 nan 8.230 nan 0.000 0.433 29 G N -0.813 107.946 108.800 -0.069 0.000 2.453 29 G HA2 -0.265 3.695 3.960 -0.000 0.000 0.215 29 G HA3 -0.265 3.695 3.960 -0.000 0.000 0.215 29 G C 1.667 176.510 174.900 -0.095 0.000 1.201 29 G CA 0.721 45.772 45.100 -0.081 0.000 0.784 29 G HN 0.384 nan 8.290 nan 0.000 0.545 30 R N -0.317 120.124 120.500 -0.100 0.000 2.185 30 R HA -0.094 4.246 4.340 -0.000 0.000 0.247 30 R C 2.430 178.659 176.300 -0.118 0.000 1.159 30 R CA 1.110 57.137 56.100 -0.122 0.000 0.988 30 R CB -0.511 29.715 30.300 -0.124 0.000 0.871 30 R HN 0.386 nan 8.270 nan 0.000 0.458 31 L N 0.659 121.845 121.223 -0.060 0.000 1.976 31 L HA -0.153 4.187 4.340 -0.000 0.000 0.209 31 L C 1.858 178.687 176.870 -0.068 0.000 1.071 31 L CA 1.698 56.541 54.840 0.006 0.000 0.746 31 L CB -0.489 41.588 42.059 0.029 0.000 0.890 31 L HN 0.023 nan 8.230 nan 0.000 0.432 32 L N -1.061 120.104 121.223 -0.097 0.000 2.079 32 L HA -0.181 4.159 4.340 -0.000 0.000 0.210 32 L C 2.381 179.172 176.870 -0.132 0.000 1.081 32 L CA 1.387 56.163 54.840 -0.106 0.000 0.752 32 L CB -1.103 40.892 42.059 -0.108 0.000 0.896 32 L HN 0.148 nan 8.230 nan 0.000 0.433 33 V N -1.738 118.087 119.914 -0.148 0.000 2.256 33 V HA -0.185 3.935 4.120 -0.000 0.000 0.240 33 V C 2.336 178.286 176.094 -0.240 0.000 1.036 33 V CA 1.349 63.553 62.300 -0.160 0.000 1.008 33 V CB -0.464 31.272 31.823 -0.145 0.000 0.648 33 V HN 0.178 nan 8.190 nan 0.000 0.453 34 V N -1.356 118.349 119.914 -0.348 0.000 2.490 34 V HA -0.176 3.944 4.120 -0.000 0.000 0.250 34 V C 0.994 176.560 176.094 -0.880 0.000 1.061 34 V CA 1.524 63.467 62.300 -0.594 0.000 1.064 34 V CB -0.680 30.694 31.823 -0.750 0.000 0.670 34 V HN 0.623 nan 8.190 nan 0.000 0.461 35 Y N -1.076 118.989 120.300 -0.392 0.000 2.638 35 Y HA 0.379 4.929 4.550 -0.000 0.000 0.367 35 Y C -1.529 173.852 175.900 -0.865 0.000 1.001 35 Y CA -3.418 54.166 58.100 -0.859 0.000 1.133 35 Y CB 0.055 37.996 38.460 -0.864 0.000 1.199 35 Y HN 0.184 nan 8.280 nan 0.000 0.642 36 P HA -0.298 nan 4.420 nan 0.000 0.222 36 P C 1.434 178.712 177.300 -0.037 0.000 1.159 36 P CA 2.823 65.841 63.100 -0.136 0.000 0.920 36 P CB -0.116 31.592 31.700 0.013 0.000 0.793 37 W N -0.282 121.084 121.300 0.110 0.000 2.424 37 W HA -0.144 4.516 4.660 -0.000 0.000 0.264 37 W C 1.598 178.195 176.519 0.130 0.000 1.229 37 W CA 1.674 59.071 57.345 0.086 0.000 1.208 37 W CB -2.600 26.903 29.460 0.073 0.000 1.127 37 W HN 0.002 nan 8.180 nan 0.000 0.588 38 T N -1.832 112.714 114.554 -0.014 0.000 3.035 38 T HA -0.142 4.208 4.350 -0.000 0.000 0.268 38 T C 1.535 176.459 174.700 0.373 0.000 1.109 38 T CA 1.312 63.584 62.100 0.286 0.000 1.119 38 T CB -0.566 68.394 68.868 0.154 0.000 0.900 38 T HN 0.483 nan 8.240 nan 0.000 0.503 39 Q N 1.316 121.228 119.800 0.186 0.000 2.297 39 Q HA -0.139 4.201 4.340 -0.000 0.000 0.208 39 Q C 2.490 178.567 176.000 0.128 0.000 0.981 39 Q CA 1.331 57.241 55.803 0.177 0.000 0.876 39 Q CB -0.394 28.391 28.738 0.079 0.000 0.921 39 Q HN 0.784 nan 8.270 nan 0.000 0.446 40 R N -0.198 120.308 120.500 0.010 0.000 2.241 40 R HA -0.109 4.231 4.340 -0.000 0.000 0.224 40 R C 1.054 177.150 176.300 -0.340 0.000 1.101 40 R CA 1.256 57.240 56.100 -0.194 0.000 0.995 40 R CB -0.334 29.766 30.300 -0.334 0.000 0.870 40 R HN 0.182 nan 8.270 nan 0.000 0.463 41 F N -0.435 119.461 119.950 -0.091 0.000 2.776 41 F HA 0.248 4.775 4.527 0.000 0.000 0.300 41 F C 0.313 175.588 175.800 -0.875 0.000 1.116 41 F CA 0.022 57.758 58.000 -0.441 0.000 1.375 41 F CB 0.494 39.155 39.000 -0.566 0.000 1.109 41 F HN -0.097 nan 8.300 nan 0.000 0.585 42 F N -0.871 118.979 119.950 -0.166 0.000 2.810 42 F HA 0.256 4.783 4.527 -0.000 0.000 0.353 42 F C 1.310 176.967 175.800 -0.239 0.000 1.227 42 F CA -0.613 57.103 58.000 -0.474 0.000 1.210 42 F CB -0.169 38.324 39.000 -0.845 0.000 1.039 42 F HN -0.220 nan 8.300 nan 0.000 0.509 43 E N 0.408 120.608 120.200 0.001 0.000 2.118 43 E HA -0.189 4.161 4.350 -0.000 0.000 0.195 43 E C 2.293 178.954 176.600 0.101 0.000 0.992 43 E CA 1.704 58.132 56.400 0.047 0.000 0.804 43 E CB -0.326 29.380 29.700 0.010 0.000 0.741 43 E HN 0.459 nan 8.360 nan 0.000 0.458 44 S N 0.263 116.032 115.700 0.114 0.000 2.399 44 S HA -0.096 4.374 4.470 -0.000 0.000 0.231 44 S C 2.020 176.821 174.600 0.334 0.000 1.022 44 S CA 0.584 58.898 58.200 0.190 0.000 0.983 44 S CB -0.923 62.391 63.200 0.190 0.000 0.803 44 S HN 0.271 nan 8.310 nan 0.000 0.480 45 F N 2.779 122.789 119.950 0.099 0.000 2.373 45 F HA 0.123 4.650 4.527 -0.000 0.000 0.300 45 F C 1.996 177.829 175.800 0.054 0.000 1.080 45 F CA 0.289 58.340 58.000 0.086 0.000 1.417 45 F CB -0.407 38.657 39.000 0.106 0.000 1.070 45 F HN 0.669 nan 8.300 nan 0.000 0.546 46 G N 0.109 109.052 108.800 0.239 0.000 2.416 46 G HA2 -0.239 3.721 3.960 -0.000 0.000 0.203 46 G HA3 -0.239 3.721 3.960 -0.000 0.000 0.203 46 G C -1.301 173.665 174.900 0.110 0.000 1.227 46 G CA -0.461 44.720 45.100 0.134 0.000 1.041 46 G HN 0.076 nan 8.290 nan 0.000 0.546 47 D N 0.830 121.274 120.400 0.074 0.000 2.412 47 D HA 0.382 5.022 4.640 -0.000 0.000 0.257 47 D C 1.163 177.497 176.300 0.057 0.000 1.217 47 D CA 0.295 54.327 54.000 0.054 0.000 0.897 47 D CB 0.175 40.996 40.800 0.034 0.000 1.132 47 D HN 0.468 nan 8.370 nan 0.000 0.493 48 L N 3.104 124.358 121.223 0.053 0.000 3.267 48 L HA 0.063 4.403 4.340 -0.000 0.000 0.289 48 L C 1.828 178.709 176.870 0.018 0.000 1.260 48 L CA -0.219 54.645 54.840 0.041 0.000 1.034 48 L CB 0.146 42.239 42.059 0.056 0.000 1.413 48 L HN 0.346 nan 8.230 nan 0.000 0.594 49 S N -0.631 115.079 115.700 0.017 0.000 2.406 49 S HA -0.086 4.384 4.470 -0.000 0.000 0.211 49 S C 1.191 175.789 174.600 -0.004 0.000 1.045 49 S CA 1.125 59.330 58.200 0.008 0.000 1.058 49 S CB -0.871 62.334 63.200 0.010 0.000 1.044 49 S HN 0.443 nan 8.310 nan 0.000 0.413 50 T N 0.018 114.568 114.554 -0.006 0.000 2.899 50 T HA 0.387 4.737 4.350 -0.000 0.000 0.295 50 T C -2.081 172.605 174.700 -0.024 0.000 1.033 50 T CA -1.399 60.692 62.100 -0.015 0.000 1.084 50 T CB 0.640 69.501 68.868 -0.012 0.000 0.979 50 T HN 0.026 nan 8.240 nan 0.000 0.532 51 P HA -0.126 nan 4.420 nan 0.000 0.216 51 P C 1.175 178.451 177.300 -0.040 0.000 1.154 51 P CA 1.155 64.227 63.100 -0.046 0.000 0.865 51 P CB 0.046 31.715 31.700 -0.053 0.000 0.789 52 D N -0.957 119.425 120.400 -0.031 0.000 2.178 52 D HA -0.076 4.564 4.640 -0.000 0.000 0.202 52 D C 1.898 178.186 176.300 -0.020 0.000 0.974 52 D CA 1.296 55.281 54.000 -0.026 0.000 0.841 52 D CB -0.396 40.392 40.800 -0.021 0.000 0.953 52 D HN 0.123 nan 8.370 nan 0.000 0.478 53 A N 0.808 123.620 122.820 -0.014 0.000 2.014 53 A HA -0.057 4.263 4.320 -0.000 0.000 0.218 53 A C 2.480 180.062 177.584 -0.002 0.000 1.163 53 A CA 0.781 52.815 52.037 -0.005 0.000 0.652 53 A CB -0.327 18.675 19.000 0.002 0.000 0.808 53 A HN 0.115 nan 8.150 nan 0.000 0.449 54 V N -0.394 119.512 119.914 -0.012 0.000 2.331 54 V HA -0.161 3.959 4.120 -0.000 0.000 0.242 54 V C 2.475 178.556 176.094 -0.023 0.000 1.034 54 V CA 1.555 63.847 62.300 -0.014 0.000 1.027 54 V CB -0.609 31.194 31.823 -0.033 0.000 0.667 54 V HN 0.452 nan 8.190 nan 0.000 0.457 55 M N 0.746 120.325 119.600 -0.036 0.000 2.446 55 M HA -0.028 4.452 4.480 -0.000 0.000 0.263 55 M C 2.002 178.283 176.300 -0.031 0.000 1.066 55 M CA 1.696 56.971 55.300 -0.041 0.000 1.087 55 M CB -1.469 31.101 32.600 -0.051 0.000 1.406 55 M HN 0.466 nan 8.290 nan 0.000 0.459 56 G N -0.366 108.420 108.800 -0.023 0.000 2.656 56 G HA2 -0.076 3.884 3.960 -0.000 0.000 0.211 56 G HA3 -0.076 3.884 3.960 -0.000 0.000 0.211 56 G C 0.715 175.605 174.900 -0.017 0.000 1.137 56 G CA -0.262 44.826 45.100 -0.020 0.000 0.802 56 G HN 0.396 nan 8.290 nan 0.000 0.527 57 N N 1.958 120.652 118.700 -0.010 0.000 2.414 57 N HA 0.038 4.778 4.740 -0.000 0.000 0.268 57 N C -0.956 174.535 175.510 -0.032 0.000 1.286 57 N CA -1.346 51.699 53.050 -0.009 0.000 0.896 57 N CB 1.854 40.353 38.487 0.021 0.000 1.093 57 N HN 0.042 nan 8.380 nan 0.000 0.480 58 P HA -0.107 nan 4.420 nan 0.000 0.220 58 P C 0.536 177.767 177.300 -0.116 0.000 1.148 58 P CA 1.164 64.225 63.100 -0.065 0.000 0.803 58 P CB 0.508 32.175 31.700 -0.054 0.000 0.782 59 K N -0.071 120.210 120.400 -0.198 0.000 2.057 59 K HA -0.044 4.276 4.320 -0.000 0.000 0.206 59 K C 2.197 178.563 176.600 -0.389 0.000 1.050 59 K CA 0.855 56.871 56.287 -0.450 0.000 0.935 59 K CB -1.410 30.597 32.500 -0.821 0.000 0.715 59 K HN -0.044 nan 8.250 nan 0.000 0.439 60 V N 1.683 121.515 119.914 -0.138 0.000 2.233 60 V HA -0.325 3.795 4.120 -0.000 0.000 0.247 60 V C 1.982 178.107 176.094 0.053 0.000 1.050 60 V CA 1.855 64.204 62.300 0.081 0.000 1.010 60 V CB -0.404 31.459 31.823 0.066 0.000 0.637 60 V HN 0.315 nan 8.190 nan 0.000 0.444 61 K N 0.324 120.721 120.400 -0.005 0.000 2.020 61 K HA -0.224 4.096 4.320 -0.000 0.000 0.212 61 K C 2.305 178.903 176.600 -0.002 0.000 1.050 61 K CA 1.759 58.039 56.287 -0.011 0.000 0.929 61 K CB -0.561 31.922 32.500 -0.028 0.000 0.714 61 K HN 0.483 nan 8.250 nan 0.000 0.443 62 A N 1.133 123.941 122.820 -0.020 0.000 1.877 62 A HA -0.239 4.081 4.320 -0.000 0.000 0.216 62 A C 2.038 179.647 177.584 0.042 0.000 1.186 62 A CA 1.969 54.000 52.037 -0.010 0.000 0.620 62 A CB -0.857 18.117 19.000 -0.044 0.000 0.822 62 A HN 0.430 nan 8.150 nan 0.000 0.443 63 H N -0.343 118.720 119.070 -0.013 0.000 2.290 63 H HA -0.062 4.494 4.556 0.000 0.000 0.298 63 H C 2.190 177.596 175.328 0.129 0.000 1.087 63 H CA 2.174 58.294 56.048 0.119 0.000 1.291 63 H CB -0.718 29.238 29.762 0.323 0.000 1.369 63 H HN 0.341 nan 8.280 nan 0.000 0.492 64 G N 0.329 109.190 108.800 0.102 0.000 2.517 64 G HA2 -0.380 3.580 3.960 -0.000 0.000 0.222 64 G HA3 -0.380 3.580 3.960 -0.000 0.000 0.222 64 G C 1.703 176.595 174.900 -0.014 0.000 1.109 64 G CA 1.039 46.155 45.100 0.027 0.000 0.746 64 G HN 0.487 nan 8.290 nan 0.000 0.576 65 K N 0.500 120.891 120.400 -0.014 0.000 2.097 65 K HA -0.041 4.279 4.320 -0.000 0.000 0.205 65 K C 2.439 179.044 176.600 0.009 0.000 1.050 65 K CA 1.170 57.454 56.287 -0.005 0.000 0.938 65 K CB -0.118 32.378 32.500 -0.006 0.000 0.718 65 K HN 0.254 nan 8.250 nan 0.000 0.442 66 K N 0.116 120.497 120.400 -0.031 0.000 2.103 66 K HA -0.058 4.262 4.320 -0.000 0.000 0.204 66 K C 2.017 178.629 176.600 0.019 0.000 1.052 66 K CA 1.034 57.314 56.287 -0.011 0.000 0.945 66 K CB -0.002 32.470 32.500 -0.045 0.000 0.722 66 K HN -0.031 nan 8.250 nan 0.000 0.443 67 V N 2.190 122.078 119.914 -0.044 0.000 2.287 67 V HA -0.225 3.895 4.120 -0.000 0.000 0.248 67 V C 2.182 178.408 176.094 0.220 0.000 1.053 67 V CA 1.616 63.958 62.300 0.069 0.000 1.027 67 V CB -0.348 31.504 31.823 0.049 0.000 0.646 67 V HN 0.302 nan 8.190 nan 0.000 0.447 68 L N -0.021 121.323 121.223 0.202 0.000 2.395 68 L HA 0.021 4.361 4.340 -0.000 0.000 0.218 68 L C 2.456 179.587 176.870 0.435 0.000 1.130 68 L CA 1.086 56.134 54.840 0.345 0.000 0.826 68 L CB -0.852 41.333 42.059 0.210 0.000 0.941 68 L HN 0.482 nan 8.230 nan 0.000 0.451 69 G N -0.281 108.684 108.800 0.276 0.000 2.394 69 G HA2 -0.198 3.762 3.960 -0.000 0.000 0.215 69 G HA3 -0.198 3.762 3.960 -0.000 0.000 0.215 69 G C 1.784 176.853 174.900 0.281 0.000 1.165 69 G CA 0.708 45.960 45.100 0.254 0.000 0.784 69 G HN 0.425 nan 8.290 nan 0.000 0.535 70 A N 0.350 123.332 122.820 0.271 0.000 1.902 70 A HA 0.052 4.372 4.320 -0.000 0.000 0.217 70 A C 2.171 179.966 177.584 0.353 0.000 1.181 70 A CA 1.357 53.570 52.037 0.295 0.000 0.623 70 A CB -0.612 18.569 19.000 0.301 0.000 0.818 70 A HN 0.314 nan 8.150 nan 0.000 0.443 71 F N 0.907 120.997 119.950 0.233 0.000 2.161 71 F HA -0.186 4.341 4.527 -0.000 0.000 0.300 71 F C 2.746 178.571 175.800 0.042 0.000 1.089 71 F CA 1.875 59.963 58.000 0.146 0.000 1.282 71 F CB -0.023 39.055 39.000 0.130 0.000 1.010 71 F HN 0.198 nan 8.300 nan 0.000 0.485 72 S N -0.219 115.717 115.700 0.394 0.000 2.383 72 S HA -0.190 4.280 4.470 -0.000 0.000 0.227 72 S C 1.410 176.087 174.600 0.129 0.000 1.026 72 S CA 1.465 59.843 58.200 0.298 0.000 0.981 72 S CB -0.413 63.094 63.200 0.512 0.000 0.818 72 S HN 0.403 nan 8.310 nan 0.000 0.472 73 D N 1.306 121.795 120.400 0.148 0.000 2.095 73 D HA -0.062 4.578 4.640 -0.000 0.000 0.192 73 D C 2.212 178.565 176.300 0.089 0.000 0.990 73 D CA 1.447 55.514 54.000 0.112 0.000 0.836 73 D CB -0.831 39.989 40.800 0.034 0.000 0.979 73 D HN 0.408 nan 8.370 nan 0.000 0.447 74 G N 0.225 108.990 108.800 -0.058 0.000 2.485 74 G HA2 -0.241 3.719 3.960 -0.000 0.000 0.221 74 G HA3 -0.241 3.719 3.960 -0.000 0.000 0.221 74 G C 1.447 176.291 174.900 -0.094 0.000 1.115 74 G CA 0.379 45.399 45.100 -0.133 0.000 0.751 74 G HN 0.183 nan 8.290 nan 0.000 0.567 75 L N 0.625 121.765 121.223 -0.139 0.000 2.456 75 L HA 0.287 4.627 4.340 -0.000 0.000 0.224 75 L C 2.469 179.212 176.870 -0.211 0.000 1.148 75 L CA 1.407 56.114 54.840 -0.221 0.000 0.825 75 L CB 0.008 41.848 42.059 -0.365 0.000 0.937 75 L HN 0.208 nan 8.230 nan 0.000 0.450 76 A N -2.954 119.720 122.820 -0.243 0.000 2.503 76 A HA 0.235 4.555 4.320 -0.000 0.000 0.263 76 A C 0.363 177.466 177.584 -0.801 0.000 1.258 76 A CA -0.195 51.586 52.037 -0.426 0.000 0.936 76 A CB -0.297 18.458 19.000 -0.409 0.000 1.070 76 A HN 0.498 nan 8.150 nan 0.000 0.522 77 H N -0.734 118.258 119.070 -0.130 0.000 3.064 77 H HA 0.152 4.708 4.556 -0.000 0.000 0.232 77 H C 0.295 175.545 175.328 -0.130 0.000 1.308 77 H CA -0.364 55.603 56.048 -0.136 0.000 1.010 77 H CB 0.273 29.925 29.762 -0.183 0.000 2.408 77 H HN 0.235 nan 8.280 nan 0.000 0.599 78 L N 1.484 122.659 121.223 -0.081 0.000 2.261 78 L HA -0.153 4.187 4.340 -0.000 0.000 0.216 78 L C 1.602 178.441 176.870 -0.051 0.000 1.114 78 L CA 1.886 56.679 54.840 -0.078 0.000 0.777 78 L CB -0.435 41.554 42.059 -0.116 0.000 0.910 78 L HN 0.432 nan 8.230 nan 0.000 0.440 79 D N -2.647 117.729 120.400 -0.041 0.000 2.340 79 D HA -0.063 4.577 4.640 -0.000 0.000 0.220 79 D C 0.828 177.124 176.300 -0.008 0.000 1.039 79 D CA 0.190 54.176 54.000 -0.024 0.000 0.866 79 D CB -0.313 40.472 40.800 -0.025 0.000 0.913 79 D HN 0.373 nan 8.370 nan 0.000 0.523 80 N N 0.136 118.833 118.700 -0.004 0.000 2.732 80 N HA 0.094 4.834 4.740 -0.000 0.000 0.230 80 N C 0.057 175.542 175.510 -0.043 0.000 1.487 80 N CA -0.083 52.959 53.050 -0.014 0.000 0.765 80 N CB 0.262 38.739 38.487 -0.015 0.000 1.384 80 N HN -0.038 nan 8.380 nan 0.000 0.530 81 L N 1.022 122.231 121.223 -0.022 0.000 2.068 81 L HA 0.012 4.352 4.340 -0.000 0.000 0.204 81 L C 2.188 179.089 176.870 0.053 0.000 1.076 81 L CA 0.989 55.828 54.840 -0.001 0.000 0.753 81 L CB -0.144 41.966 42.059 0.085 0.000 0.910 81 L HN 0.315 nan 8.230 nan 0.000 0.439 82 K N 0.131 120.570 120.400 0.065 0.000 2.152 82 K HA -0.125 4.195 4.320 -0.000 0.000 0.206 82 K C 2.062 178.730 176.600 0.113 0.000 1.048 82 K CA 1.305 57.670 56.287 0.131 0.000 0.933 82 K CB -0.477 32.074 32.500 0.086 0.000 0.721 82 K HN 0.400 nan 8.250 nan 0.000 0.447 83 G N 0.819 109.630 108.800 0.019 0.000 2.394 83 G HA2 -0.199 3.761 3.960 -0.000 0.000 0.214 83 G HA3 -0.199 3.761 3.960 -0.000 0.000 0.214 83 G C 1.483 176.310 174.900 -0.123 0.000 1.176 83 G CA 0.985 46.065 45.100 -0.033 0.000 0.786 83 G HN 0.189 nan 8.290 nan 0.000 0.533 84 T N 0.635 115.032 114.554 -0.261 0.000 2.867 84 T HA 0.006 4.356 4.350 -0.000 0.000 0.268 84 T C 1.673 176.079 174.700 -0.491 0.000 1.057 84 T CA 0.719 62.530 62.100 -0.482 0.000 1.136 84 T CB -0.250 68.162 68.868 -0.760 0.000 0.874 84 T HN 0.312 nan 8.240 nan 0.000 0.466 85 F N 0.429 120.346 119.950 -0.056 0.000 2.695 85 F HA 0.455 4.982 4.527 0.000 0.000 0.303 85 F C 2.234 178.033 175.800 -0.002 0.000 1.091 85 F CA -0.439 57.534 58.000 -0.045 0.000 1.300 85 F CB -0.147 38.800 39.000 -0.088 0.000 1.071 85 F HN 0.060 nan 8.300 nan 0.000 0.578 86 A N 0.170 123.069 122.820 0.131 0.000 1.927 86 A HA -0.302 4.018 4.320 -0.000 0.000 0.220 86 A C 2.319 179.954 177.584 0.084 0.000 1.185 86 A CA 2.686 54.784 52.037 0.102 0.000 0.639 86 A CB -1.241 17.787 19.000 0.046 0.000 0.820 86 A HN 0.342 nan 8.150 nan 0.000 0.451 87 T N -0.838 113.756 114.554 0.067 0.000 2.701 87 T HA -0.056 4.294 4.350 -0.000 0.000 0.263 87 T C 1.815 176.578 174.700 0.104 0.000 1.040 87 T CA 1.488 63.623 62.100 0.059 0.000 1.147 87 T CB -0.407 68.481 68.868 0.033 0.000 0.865 87 T HN 0.350 nan 8.240 nan 0.000 0.426 88 L N 0.884 122.208 121.223 0.168 0.000 2.131 88 L HA -0.067 4.273 4.340 -0.000 0.000 0.210 88 L C 2.991 180.031 176.870 0.283 0.000 1.092 88 L CA 1.204 56.191 54.840 0.245 0.000 0.759 88 L CB -0.565 41.680 42.059 0.310 0.000 0.903 88 L HN 0.330 nan 8.230 nan 0.000 0.435 89 S N -0.217 115.600 115.700 0.194 0.000 2.343 89 S HA -0.211 4.259 4.470 -0.000 0.000 0.219 89 S C 1.821 176.472 174.600 0.084 0.000 1.033 89 S CA 1.505 59.811 58.200 0.177 0.000 1.014 89 S CB -0.063 63.244 63.200 0.178 0.000 0.915 89 S HN 0.429 nan 8.310 nan 0.000 0.435 90 E N 0.377 120.606 120.200 0.048 0.000 2.065 90 E HA -0.225 4.125 4.350 -0.000 0.000 0.201 90 E C 2.102 178.684 176.600 -0.031 0.000 1.016 90 E CA 1.555 57.953 56.400 -0.003 0.000 0.818 90 E CB -0.375 29.336 29.700 0.019 0.000 0.749 90 E HN 0.370 nan 8.360 nan 0.000 0.453 91 L N 0.720 121.949 121.223 0.011 0.000 1.990 91 L HA -0.242 4.098 4.340 -0.000 0.000 0.213 91 L C 2.088 178.909 176.870 -0.081 0.000 1.072 91 L CA 2.133 56.949 54.840 -0.041 0.000 0.755 91 L CB -0.535 41.499 42.059 -0.042 0.000 0.889 91 L HN 0.136 nan 8.230 nan 0.000 0.432 92 H N -2.162 116.905 119.070 -0.006 0.000 2.387 92 H HA -0.190 4.366 4.556 -0.000 0.000 0.299 92 H C 2.389 177.697 175.328 -0.033 0.000 1.090 92 H CA 1.927 58.011 56.048 0.059 0.000 1.332 92 H CB -0.456 29.483 29.762 0.294 0.000 1.386 92 H HN 0.591 nan 8.280 nan 0.000 0.516 93 C N 0.256 119.443 119.300 -0.187 0.000 2.544 93 C HA -0.073 4.387 4.460 -0.000 0.000 0.280 93 C C 2.275 177.095 174.990 -0.284 0.000 1.295 93 C CA 0.826 59.514 59.018 -0.552 0.000 1.702 93 C CB -0.467 26.436 27.740 -1.396 0.000 2.090 93 C HN 0.553 nan 8.230 nan 0.000 0.493 94 D N 0.524 120.782 120.400 -0.237 0.000 2.103 94 D HA -0.064 4.575 4.640 -0.000 0.000 0.199 94 D C 1.966 178.100 176.300 -0.277 0.000 0.978 94 D CA 1.194 55.114 54.000 -0.133 0.000 0.829 94 D CB -0.279 40.506 40.800 -0.024 0.000 0.981 94 D HN 0.502 nan 8.370 nan 0.000 0.464 95 K N -0.023 120.178 120.400 -0.332 0.000 2.370 95 K HA 0.229 4.549 4.320 -0.000 0.000 0.194 95 K C 2.232 178.523 176.600 -0.516 0.000 1.070 95 K CA 0.005 56.067 56.287 -0.375 0.000 0.998 95 K CB 0.482 32.883 32.500 -0.166 0.000 0.911 95 K HN 0.173 nan 8.250 nan 0.000 0.533 96 L N 0.009 120.982 121.223 -0.417 0.000 2.253 96 L HA 0.080 4.420 4.340 -0.000 0.000 0.205 96 L C -0.176 176.644 176.870 -0.083 0.000 1.078 96 L CA 0.257 54.965 54.840 -0.221 0.000 0.805 96 L CB -0.430 41.547 42.059 -0.137 0.000 0.963 96 L HN 0.302 nan 8.230 nan 0.000 0.459 97 H N -0.664 118.475 119.070 0.116 0.000 2.819 97 H HA -0.086 4.470 4.556 -0.000 0.000 0.323 97 H C -0.560 174.955 175.328 0.312 0.000 1.243 97 H CA 0.033 56.184 56.048 0.171 0.000 1.163 97 H CB -2.211 27.629 29.762 0.131 0.000 1.493 97 H HN 0.030 nan 8.280 nan 0.000 0.434 98 V N 1.422 121.524 119.914 0.312 0.000 2.406 98 V HA 0.048 4.168 4.120 -0.000 0.000 0.272 98 V C 1.045 177.139 176.094 0.000 0.000 1.043 98 V CA -0.582 61.732 62.300 0.023 0.000 0.915 98 V CB 1.819 33.552 31.823 -0.149 0.000 0.988 98 V HN 0.339 nan 8.190 nan 0.000 0.466 99 D N 7.698 128.083 120.400 -0.024 0.000 2.349 99 D HA 0.097 4.737 4.640 -0.000 0.000 0.266 99 D C -1.453 174.496 176.300 -0.585 0.000 1.293 99 D CA -1.804 52.101 54.000 -0.159 0.000 0.926 99 D CB 1.639 42.449 40.800 0.017 0.000 1.090 99 D HN 0.238 nan 8.370 nan 0.000 0.502 100 P HA -0.201 nan 4.420 nan 0.000 0.219 100 P C 0.971 177.799 177.300 -0.788 0.000 1.145 100 P CA 0.947 63.321 63.100 -1.209 0.000 0.813 100 P CB 0.309 31.471 31.700 -0.896 0.000 0.771 101 E N 0.138 120.066 120.200 -0.454 0.000 2.110 101 E HA -0.179 4.171 4.350 -0.000 0.000 0.193 101 E C 1.534 178.016 176.600 -0.197 0.000 0.988 101 E CA 1.308 57.565 56.400 -0.239 0.000 0.804 101 E CB -0.973 28.645 29.700 -0.135 0.000 0.745 101 E HN 0.253 nan 8.360 nan 0.000 0.458 102 N N -0.130 118.415 118.700 -0.259 0.000 2.573 102 N HA -0.121 4.619 4.740 -0.000 0.000 0.187 102 N C 1.061 176.552 175.510 -0.031 0.000 1.107 102 N CA 0.595 53.573 53.050 -0.120 0.000 0.918 102 N CB -0.175 38.264 38.487 -0.081 0.000 0.966 102 N HN 0.215 nan 8.380 nan 0.000 0.448 103 F N 1.703 121.598 119.950 -0.092 0.000 2.163 103 F HA 0.026 4.553 4.527 0.000 0.000 0.297 103 F C 2.289 178.058 175.800 -0.052 0.000 1.094 103 F CA 0.511 58.455 58.000 -0.092 0.000 1.290 103 F CB -0.655 38.255 39.000 -0.150 0.000 1.017 103 F HN -0.117 nan 8.300 nan 0.000 0.483 104 R N 0.464 121.036 120.500 0.121 0.000 2.091 104 R HA -0.126 4.214 4.340 -0.000 0.000 0.238 104 R C 2.301 178.622 176.300 0.034 0.000 1.136 104 R CA 1.051 57.189 56.100 0.062 0.000 0.959 104 R CB -1.141 29.168 30.300 0.015 0.000 0.856 104 R HN 0.275 nan 8.270 nan 0.000 0.437 105 L N -0.327 120.879 121.223 -0.028 0.000 2.046 105 L HA -0.152 4.188 4.340 -0.000 0.000 0.208 105 L C 2.124 179.001 176.870 0.012 0.000 1.077 105 L CA 0.825 55.591 54.840 -0.124 0.000 0.747 105 L CB -0.495 41.368 42.059 -0.327 0.000 0.896 105 L HN 0.172 nan 8.230 nan 0.000 0.432 106 L N 0.150 121.418 121.223 0.076 0.000 2.201 106 L HA -0.052 4.288 4.340 -0.000 0.000 0.212 106 L C 2.244 179.181 176.870 0.111 0.000 1.105 106 L CA 1.782 56.690 54.840 0.113 0.000 0.775 106 L CB -0.774 41.379 42.059 0.156 0.000 0.913 106 L HN 0.124 nan 8.230 nan 0.000 0.440 107 G N -1.011 107.866 108.800 0.128 0.000 2.394 107 G HA2 -0.243 3.717 3.960 -0.000 0.000 0.215 107 G HA3 -0.243 3.717 3.960 -0.000 0.000 0.215 107 G C 1.419 176.394 174.900 0.125 0.000 1.165 107 G CA 0.551 45.740 45.100 0.149 0.000 0.784 107 G HN 0.406 nan 8.290 nan 0.000 0.535 108 N N 0.448 119.215 118.700 0.111 0.000 2.188 108 N HA -0.084 4.656 4.740 -0.000 0.000 0.184 108 N C 2.305 177.882 175.510 0.111 0.000 1.018 108 N CA 0.926 54.047 53.050 0.118 0.000 0.858 108 N CB -0.268 38.289 38.487 0.116 0.000 0.989 108 N HN 0.197 nan 8.380 nan 0.000 0.426 109 V N 1.365 121.345 119.914 0.109 0.000 2.379 109 V HA -0.141 3.979 4.120 -0.000 0.000 0.245 109 V C 2.370 178.468 176.094 0.006 0.000 1.044 109 V CA 0.802 63.144 62.300 0.069 0.000 1.036 109 V CB -0.553 31.316 31.823 0.077 0.000 0.664 109 V HN 0.177 nan 8.190 nan 0.000 0.453 110 L N 0.535 121.758 121.223 -0.000 0.000 2.013 110 L HA -0.173 4.167 4.340 -0.000 0.000 0.212 110 L C 2.358 179.180 176.870 -0.080 0.000 1.073 110 L CA 2.102 56.903 54.840 -0.065 0.000 0.753 110 L CB -0.687 41.309 42.059 -0.106 0.000 0.890 110 L HN 0.169 nan 8.230 nan 0.000 0.432 111 V N -1.503 118.413 119.914 0.003 0.000 2.407 111 V HA -0.314 3.806 4.120 -0.000 0.000 0.248 111 V C 2.629 178.691 176.094 -0.053 0.000 1.055 111 V CA 1.731 64.042 62.300 0.019 0.000 1.049 111 V CB -0.946 31.001 31.823 0.206 0.000 0.662 111 V HN 0.629 nan 8.190 nan 0.000 0.455 112 C N -0.915 118.382 119.300 -0.005 0.000 2.450 112 C HA -0.041 4.419 4.460 -0.000 0.000 0.279 112 C C 2.775 177.727 174.990 -0.062 0.000 1.335 112 C CA 0.558 59.574 59.018 -0.003 0.000 1.749 112 C CB -0.585 27.166 27.740 0.017 0.000 1.963 112 C HN 0.433 nan 8.230 nan 0.000 0.501 113 V N 0.934 120.785 119.914 -0.106 0.000 2.358 113 V HA -0.164 3.956 4.120 -0.000 0.000 0.246 113 V C 2.273 178.257 176.094 -0.183 0.000 1.047 113 V CA 1.720 63.947 62.300 -0.122 0.000 1.035 113 V CB -0.428 31.313 31.823 -0.138 0.000 0.658 113 V HN 0.549 nan 8.190 nan 0.000 0.452 114 L N -0.134 120.883 121.223 -0.343 0.000 2.093 114 L HA -0.124 4.216 4.340 -0.000 0.000 0.208 114 L C 2.710 179.244 176.870 -0.560 0.000 1.085 114 L CA 1.466 55.998 54.840 -0.513 0.000 0.755 114 L CB -0.864 40.703 42.059 -0.821 0.000 0.904 114 L HN 0.364 nan 8.230 nan 0.000 0.435 115 A N -0.807 121.671 122.820 -0.570 0.000 1.902 115 A HA -0.269 4.051 4.320 -0.000 0.000 0.217 115 A C 2.301 179.867 177.584 -0.030 0.000 1.181 115 A CA 1.584 53.510 52.037 -0.186 0.000 0.623 115 A CB -0.942 18.093 19.000 0.058 0.000 0.818 115 A HN 0.481 nan 8.150 nan 0.000 0.443 116 H N -1.656 117.339 119.070 -0.124 0.000 2.387 116 H HA -0.187 4.369 4.556 -0.000 0.000 0.299 116 H C 2.101 177.352 175.328 -0.129 0.000 1.090 116 H CA 1.995 57.984 56.048 -0.098 0.000 1.332 116 H CB -0.219 29.484 29.762 -0.099 0.000 1.386 116 H HN 0.706 nan 8.280 nan 0.000 0.516 117 H N -0.147 118.758 119.070 -0.275 0.000 2.317 117 H HA -0.076 4.480 4.556 -0.000 0.000 0.304 117 H C 1.524 176.557 175.328 -0.493 0.000 1.067 117 H CA 1.203 56.966 56.048 -0.475 0.000 1.352 117 H CB -0.369 28.971 29.762 -0.703 0.000 1.398 117 H HN 0.300 nan 8.280 nan 0.000 0.510 118 F N 0.811 120.791 119.950 0.049 0.000 2.797 118 F HA 0.149 4.676 4.527 0.000 0.000 0.302 118 F C 1.971 177.786 175.800 0.026 0.000 1.130 118 F CA 0.162 58.195 58.000 0.055 0.000 1.387 118 F CB 0.031 39.098 39.000 0.111 0.000 1.107 118 F HN 0.346 nan 8.300 nan 0.000 0.577 119 G N 1.414 110.281 108.800 0.111 0.000 2.602 119 G HA2 -0.475 3.485 3.960 -0.000 0.000 0.317 119 G HA3 -0.475 3.485 3.960 -0.000 0.000 0.317 119 G C 1.368 176.359 174.900 0.152 0.000 1.327 119 G CA 0.626 45.777 45.100 0.084 0.000 0.971 119 G HN 0.302 nan 8.290 nan 0.000 0.540 120 K N 0.956 121.414 120.400 0.096 0.000 2.259 120 K HA -0.240 4.080 4.320 -0.000 0.000 0.206 120 K C 2.308 178.974 176.600 0.110 0.000 1.044 120 K CA 2.685 59.025 56.287 0.088 0.000 0.931 120 K CB -0.316 32.215 32.500 0.053 0.000 0.726 120 K HN 0.714 nan 8.250 nan 0.000 0.467 121 E N -0.784 119.507 120.200 0.151 0.000 2.152 121 E HA -0.128 4.222 4.350 -0.000 0.000 0.192 121 E C 0.042 176.748 176.600 0.177 0.000 0.983 121 E CA 0.206 56.690 56.400 0.140 0.000 0.818 121 E CB -0.021 29.768 29.700 0.148 0.000 0.758 121 E HN 0.190 nan 8.360 nan 0.000 0.467 122 F N 2.814 122.814 119.950 0.082 0.000 2.652 122 F HA 0.102 4.629 4.527 -0.000 0.000 0.352 122 F C -0.050 175.786 175.800 0.059 0.000 1.259 122 F CA -0.285 57.757 58.000 0.070 0.000 1.249 122 F CB -0.459 38.610 39.000 0.114 0.000 1.628 122 F HN -0.175 nan 8.300 nan 0.000 0.654 123 T N 2.237 116.718 114.554 -0.121 0.000 2.868 123 T HA 0.224 4.574 4.350 -0.000 0.000 0.292 123 T C -1.549 173.029 174.700 -0.204 0.000 1.028 123 T CA -1.595 60.438 62.100 -0.112 0.000 1.059 123 T CB 1.283 70.117 68.868 -0.058 0.000 0.991 123 T HN 0.161 nan 8.240 nan 0.000 0.531 124 P HA -0.151 nan 4.420 nan 0.000 0.219 124 P C -1.176 176.063 177.300 -0.102 0.000 1.161 124 P CA 1.729 64.777 63.100 -0.088 0.000 0.909 124 P CB -0.981 30.698 31.700 -0.035 0.000 0.793 125 P HA -0.055 nan 4.420 nan 0.000 0.221 125 P C 1.517 178.763 177.300 -0.089 0.000 1.150 125 P CA 1.123 64.184 63.100 -0.065 0.000 0.800 125 P CB -0.360 31.315 31.700 -0.042 0.000 0.787 126 V N 0.844 120.662 119.914 -0.161 0.000 2.358 126 V HA -0.234 3.886 4.120 -0.000 0.000 0.246 126 V C 3.045 179.012 176.094 -0.211 0.000 1.047 126 V CA 1.925 64.121 62.300 -0.173 0.000 1.035 126 V CB -1.339 30.300 31.823 -0.307 0.000 0.658 126 V HN 0.156 nan 8.190 nan 0.000 0.452 127 Q N 0.062 119.578 119.800 -0.473 0.000 2.020 127 Q HA -0.238 4.102 4.340 -0.000 0.000 0.202 127 Q C 2.312 178.324 176.000 0.020 0.000 0.982 127 Q CA 2.153 57.785 55.803 -0.284 0.000 0.838 127 Q CB -0.331 28.282 28.738 -0.208 0.000 0.899 127 Q HN 0.607 nan 8.270 nan 0.000 0.423 128 A N 0.947 123.758 122.820 -0.016 0.000 1.892 128 A HA -0.227 4.093 4.320 -0.000 0.000 0.218 128 A C 2.317 179.922 177.584 0.035 0.000 1.188 128 A CA 2.080 54.130 52.037 0.022 0.000 0.631 128 A CB -1.178 17.823 19.000 0.001 0.000 0.822 128 A HN 0.603 nan 8.150 nan 0.000 0.447 129 A N -1.633 121.195 122.820 0.015 0.000 1.883 129 A HA -0.152 4.168 4.320 -0.000 0.000 0.217 129 A C 2.132 179.688 177.584 -0.046 0.000 1.186 129 A CA 1.756 53.778 52.037 -0.025 0.000 0.624 129 A CB -0.856 18.116 19.000 -0.046 0.000 0.822 129 A HN 0.610 nan 8.150 nan 0.000 0.444 130 Y N 0.165 120.500 120.300 0.059 0.000 2.242 130 Y HA -0.185 4.365 4.550 -0.000 0.000 0.291 130 Y C 2.868 178.852 175.900 0.140 0.000 1.137 130 Y CA 1.706 59.893 58.100 0.144 0.000 1.181 130 Y CB -0.037 38.600 38.460 0.294 0.000 0.989 130 Y HN 0.344 nan 8.280 nan 0.000 0.527 131 Q N 0.317 120.260 119.800 0.238 0.000 2.124 131 Q HA -0.212 4.128 4.340 -0.000 0.000 0.202 131 Q C 2.014 178.077 176.000 0.106 0.000 0.977 131 Q CA 1.299 57.206 55.803 0.173 0.000 0.850 131 Q CB -0.315 28.502 28.738 0.131 0.000 0.901 131 Q HN 0.476 nan 8.270 nan 0.000 0.429 132 K N 0.121 120.558 120.400 0.062 0.000 2.211 132 K HA -0.061 4.259 4.320 -0.000 0.000 0.203 132 K C 2.040 178.640 176.600 -0.000 0.000 1.050 132 K CA 0.700 57.001 56.287 0.022 0.000 0.945 132 K CB 0.254 32.755 32.500 0.002 0.000 0.732 132 K HN -0.006 nan 8.250 nan 0.000 0.451 133 V N 0.536 120.444 119.914 -0.010 0.000 2.535 133 V HA -0.157 3.963 4.120 -0.000 0.000 0.246 133 V C 2.138 178.246 176.094 0.024 0.000 1.045 133 V CA 1.335 63.611 62.300 -0.040 0.000 1.058 133 V CB 0.155 31.905 31.823 -0.122 0.000 0.689 133 V HN 0.175 nan 8.190 nan 0.000 0.461 134 V N -0.715 119.290 119.914 0.153 0.000 2.515 134 V HA -0.063 4.057 4.120 -0.000 0.000 0.250 134 V C 2.463 178.601 176.094 0.072 0.000 1.058 134 V CA 1.700 64.126 62.300 0.210 0.000 1.064 134 V CB -1.330 30.673 31.823 0.299 0.000 0.675 134 V HN 0.359 nan 8.190 nan 0.000 0.461 135 A N 1.656 124.508 122.820 0.054 0.000 1.873 135 A HA 0.092 4.412 4.320 -0.000 0.000 0.215 135 A C 2.429 180.002 177.584 -0.017 0.000 1.186 135 A CA 1.881 53.932 52.037 0.024 0.000 0.616 135 A CB -1.550 17.467 19.000 0.028 0.000 0.823 135 A HN 0.642 nan 8.150 nan 0.000 0.442 136 G N -0.333 108.450 108.800 -0.029 0.000 2.476 136 G HA2 -0.194 3.766 3.960 -0.000 0.000 0.218 136 G HA3 -0.194 3.766 3.960 -0.000 0.000 0.218 136 G C 1.520 176.367 174.900 -0.089 0.000 1.164 136 G CA 1.432 46.503 45.100 -0.048 0.000 0.768 136 G HN 0.337 nan 8.290 nan 0.000 0.560 137 V N 1.500 121.315 119.914 -0.165 0.000 2.392 137 V HA -0.147 3.973 4.120 -0.000 0.000 0.249 137 V C 3.304 179.175 176.094 -0.371 0.000 1.059 137 V CA 2.064 64.146 62.300 -0.363 0.000 1.051 137 V CB -0.856 30.596 31.823 -0.620 0.000 0.658 137 V HN 0.509 nan 8.190 nan 0.000 0.455 138 A N 0.277 122.978 122.820 -0.198 0.000 1.873 138 A HA -0.237 4.083 4.320 -0.000 0.000 0.215 138 A C 2.068 179.621 177.584 -0.051 0.000 1.186 138 A CA 2.113 54.084 52.037 -0.111 0.000 0.616 138 A CB -0.773 18.242 19.000 0.023 0.000 0.823 138 A HN 0.687 nan 8.150 nan 0.000 0.442 139 N N 0.084 118.760 118.700 -0.040 0.000 2.188 139 N HA -0.069 4.671 4.740 -0.000 0.000 0.184 139 N C 1.975 177.480 175.510 -0.008 0.000 1.018 139 N CA 0.871 53.912 53.050 -0.015 0.000 0.858 139 N CB -0.218 38.249 38.487 -0.034 0.000 0.989 139 N HN 0.503 nan 8.380 nan 0.000 0.426 140 A N 1.283 124.083 122.820 -0.034 0.000 1.902 140 A HA -0.080 4.240 4.320 -0.000 0.000 0.217 140 A C 2.061 179.683 177.584 0.062 0.000 1.181 140 A CA 0.966 53.029 52.037 0.044 0.000 0.623 140 A CB -0.602 18.481 19.000 0.138 0.000 0.818 140 A HN 0.178 nan 8.150 nan 0.000 0.443 141 L N -1.073 120.057 121.223 -0.155 0.000 2.456 141 L HA 0.044 4.384 4.340 -0.000 0.000 0.224 141 L C 2.307 179.248 176.870 0.118 0.000 1.148 141 L CA 1.298 55.984 54.840 -0.257 0.000 0.825 141 L CB -0.108 41.389 42.059 -0.936 0.000 0.937 141 L HN 0.373 nan 8.230 nan 0.000 0.450 142 A N -3.007 119.943 122.820 0.216 0.000 2.288 142 A HA -0.027 4.293 4.320 -0.000 0.000 0.216 142 A C 1.990 179.839 177.584 0.441 0.000 1.199 142 A CA 0.041 52.294 52.037 0.360 0.000 0.891 142 A CB -0.758 18.313 19.000 0.117 0.000 0.923 142 A HN 0.504 nan 8.150 nan 0.000 0.500 143 H N 0.103 119.295 119.070 0.203 0.000 2.496 143 H HA -0.103 4.452 4.556 -0.000 0.000 0.296 143 H C 0.959 176.395 175.328 0.181 0.000 1.107 143 H CA 1.153 57.297 56.048 0.160 0.000 1.263 143 H CB 0.348 30.177 29.762 0.112 0.000 1.369 143 H HN 0.174 nan 8.280 nan 0.000 0.541 144 K N 0.223 120.764 120.400 0.235 0.000 2.358 144 K HA 0.000 4.320 4.320 -0.000 0.000 0.197 144 K C -0.641 176.034 176.600 0.124 0.000 1.025 144 K CA -0.108 56.245 56.287 0.110 0.000 1.104 144 K CB 0.157 32.691 32.500 0.057 0.000 0.855 144 K HN 0.290 nan 8.250 nan 0.000 0.531 145 Y N 2.612 122.961 120.300 0.083 0.000 2.754 145 Y HA -0.087 4.463 4.550 -0.000 0.000 0.349 145 Y C 1.038 176.934 175.900 -0.005 0.000 1.179 145 Y CA 0.021 58.112 58.100 -0.015 0.000 1.538 145 Y CB -0.252 38.218 38.460 0.017 0.000 1.200 145 Y HN 0.211 nan 8.280 nan 0.000 0.522 146 H N 0.000 119.119 119.070 0.082 0.000 2.539 146 H HA 0.000 4.556 4.556 0.000 0.000 0.296 146 H CA 0.000 56.087 56.048 0.065 0.000 1.023 146 H CB 0.000 29.773 29.762 0.019 0.000 1.292 146 H HN 0.000 nan 8.280 nan 0.000 0.496