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 1c7d_1_D DATA FIRST_RESID 1 DATA SEQUENCE MHLTPEEKSA VTALWGKVNV DEVGGEALGR LLVVYPWTQR FFESFGDLST DATA SEQUENCE PDAVMGNPKV KAHGKKVLGA FSDGLAHLDN LKGTFATLSE LHCDKLHVDP DATA SEQUENCE ENFRLLGKVL 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.305 176.300 0.009 0.000 1.140 1 M CA 0.000 55.298 55.300 -0.003 0.000 0.988 1 M CB 0.000 32.579 32.600 -0.034 0.000 1.302 2 H N 5.747 124.790 119.070 -0.045 0.000 2.594 2 H HA 0.644 5.206 4.556 0.011 0.000 0.304 2 H C -1.874 173.425 175.328 -0.047 0.000 1.068 2 H CA 0.006 56.028 56.048 -0.043 0.000 1.308 2 H CB 0.773 30.515 29.762 -0.033 0.000 1.409 2 H HN 0.793 nan 8.280 nan 0.000 0.460 3 L N 3.459 124.509 121.223 -0.288 0.000 2.333 3 L HA 0.252 4.598 4.340 0.011 0.000 0.269 3 L C 0.918 177.632 176.870 -0.260 0.000 1.010 3 L CA -1.023 53.710 54.840 -0.179 0.000 0.818 3 L CB 2.122 44.087 42.059 -0.157 0.000 1.306 3 L HN 0.632 nan 8.230 nan 0.000 0.430 4 T N -2.014 112.482 114.554 -0.097 0.000 2.802 4 T HA 0.150 4.507 4.350 0.011 0.000 0.305 4 T C -1.927 172.712 174.700 -0.101 0.000 1.053 4 T CA -1.199 60.858 62.100 -0.072 0.000 1.058 4 T CB 0.715 69.577 68.868 -0.010 0.000 0.988 4 T HN 0.362 nan 8.240 nan 0.000 0.539 5 P HA -0.096 nan 4.420 nan 0.000 0.216 5 P C 1.275 178.541 177.300 -0.057 0.000 1.150 5 P CA 1.155 64.214 63.100 -0.069 0.000 0.843 5 P CB 0.043 31.716 31.700 -0.045 0.000 0.787 6 E N -0.511 119.663 120.200 -0.044 0.000 2.072 6 E HA -0.152 4.204 4.350 0.011 0.000 0.190 6 E C 1.961 178.534 176.600 -0.046 0.000 0.982 6 E CA 1.070 57.449 56.400 -0.036 0.000 0.803 6 E CB -0.575 29.110 29.700 -0.025 0.000 0.755 6 E HN 0.402 nan 8.360 nan 0.000 0.453 7 E N 0.515 120.680 120.200 -0.058 0.000 2.072 7 E HA -0.169 4.187 4.350 0.011 0.000 0.191 7 E C 1.973 178.510 176.600 -0.105 0.000 0.985 7 E CA 0.907 57.262 56.400 -0.076 0.000 0.801 7 E CB -0.035 29.619 29.700 -0.077 0.000 0.750 7 E HN 0.058 nan 8.360 nan 0.000 0.452 8 K N 0.643 120.975 120.400 -0.112 0.000 2.097 8 K HA -0.121 4.205 4.320 0.011 0.000 0.205 8 K C 2.372 178.915 176.600 -0.094 0.000 1.050 8 K CA 1.178 57.389 56.287 -0.128 0.000 0.938 8 K CB -0.067 32.353 32.500 -0.134 0.000 0.718 8 K HN -0.037 nan 8.250 nan 0.000 0.442 9 S N 0.068 115.728 115.700 -0.066 0.000 2.368 9 S HA -0.121 4.356 4.470 0.011 0.000 0.225 9 S C 1.957 176.548 174.600 -0.016 0.000 1.030 9 S CA 1.262 59.440 58.200 -0.037 0.000 0.999 9 S CB -0.233 62.950 63.200 -0.029 0.000 0.844 9 S HN 0.448 nan 8.310 nan 0.000 0.459 10 A N 0.653 123.461 122.820 -0.019 0.000 1.933 10 A HA 0.028 4.354 4.320 0.011 0.000 0.218 10 A C 2.324 179.949 177.584 0.069 0.000 1.175 10 A CA 1.660 53.709 52.037 0.019 0.000 0.628 10 A CB -0.907 18.097 19.000 0.006 0.000 0.814 10 A HN 0.454 nan 8.150 nan 0.000 0.444 11 V N 0.529 120.418 119.914 -0.041 0.000 2.307 11 V HA -0.226 3.900 4.120 0.011 0.000 0.245 11 V C 3.041 179.179 176.094 0.073 0.000 1.045 11 V CA 2.480 64.695 62.300 -0.141 0.000 1.024 11 V CB -1.298 30.267 31.823 -0.429 0.000 0.651 11 V HN 0.834 nan 8.190 nan 0.000 0.449 12 T N -1.099 113.469 114.554 0.024 0.000 2.821 12 T HA -0.085 4.272 4.350 0.011 0.000 0.267 12 T C 1.942 176.730 174.700 0.146 0.000 1.046 12 T CA 1.373 63.523 62.100 0.084 0.000 1.139 12 T CB -0.462 68.414 68.868 0.013 0.000 0.871 12 T HN 0.436 nan 8.240 nan 0.000 0.454 13 A N 1.606 124.486 122.820 0.101 0.000 1.877 13 A HA 0.115 4.441 4.320 0.011 0.000 0.216 13 A C 2.336 179.980 177.584 0.100 0.000 1.186 13 A CA 1.569 53.657 52.037 0.085 0.000 0.620 13 A CB -1.011 18.018 19.000 0.049 0.000 0.822 13 A HN 0.450 nan 8.150 nan 0.000 0.443 14 L N -1.273 120.030 121.223 0.134 0.000 2.046 14 L HA -0.124 4.222 4.340 0.011 0.000 0.208 14 L C 2.279 179.233 176.870 0.139 0.000 1.077 14 L CA 1.748 56.607 54.840 0.033 0.000 0.747 14 L CB -0.521 41.586 42.059 0.079 0.000 0.896 14 L HN 0.689 nan 8.230 nan 0.000 0.432 15 W N 0.111 121.491 121.300 0.135 0.000 2.425 15 W HA -0.109 4.557 4.660 0.010 0.000 0.277 15 W C 1.912 178.503 176.519 0.121 0.000 1.231 15 W CA 1.034 58.482 57.345 0.171 0.000 1.248 15 W CB -0.236 29.347 29.460 0.204 0.000 1.117 15 W HN 0.388 nan 8.180 nan 0.000 0.568 16 G N 0.744 109.660 108.800 0.194 0.000 2.479 16 G HA2 -0.284 3.683 3.960 0.011 0.000 0.220 16 G HA3 -0.284 3.683 3.960 0.011 0.000 0.220 16 G C 1.444 176.363 174.900 0.030 0.000 1.115 16 G CA 0.699 45.856 45.100 0.094 0.000 0.757 16 G HN 0.266 nan 8.290 nan 0.000 0.560 17 K N -0.403 120.023 120.400 0.044 0.000 2.393 17 K HA 0.226 4.552 4.320 0.011 0.000 0.193 17 K C 0.184 176.842 176.600 0.098 0.000 1.026 17 K CA -0.302 56.053 56.287 0.115 0.000 1.064 17 K CB 0.915 33.564 32.500 0.248 0.000 0.833 17 K HN 0.113 nan 8.250 nan 0.000 0.521 18 V N 3.007 122.847 119.914 -0.124 0.000 2.488 18 V HA 0.008 4.134 4.120 0.011 0.000 0.277 18 V C 0.034 175.921 176.094 -0.346 0.000 1.046 18 V CA -0.707 61.399 62.300 -0.323 0.000 0.986 18 V CB 0.835 32.121 31.823 -0.895 0.000 0.989 18 V HN 0.233 nan 8.190 nan 0.000 0.475 19 N N 4.932 123.462 118.700 -0.284 0.000 2.439 19 N HA 0.119 4.865 4.740 0.011 0.000 0.243 19 N C 0.714 176.083 175.510 -0.234 0.000 1.088 19 N CA -0.035 52.885 53.050 -0.216 0.000 0.940 19 N CB 1.497 39.887 38.487 -0.163 0.000 1.180 19 N HN 0.356 nan 8.380 nan 0.000 0.505 20 V N 2.913 122.711 119.914 -0.193 0.000 2.469 20 V HA -0.228 3.899 4.120 0.011 0.000 0.251 20 V C 1.346 177.398 176.094 -0.071 0.000 1.064 20 V CA 1.631 63.859 62.300 -0.119 0.000 1.066 20 V CB -0.426 31.406 31.823 0.015 0.000 0.667 20 V HN 0.582 nan 8.190 nan 0.000 0.461 21 D N -0.071 120.290 120.400 -0.064 0.000 2.087 21 D HA -0.207 4.439 4.640 0.011 0.000 0.192 21 D C 2.186 178.442 176.300 -0.074 0.000 0.993 21 D CA 1.759 55.728 54.000 -0.050 0.000 0.828 21 D CB -0.264 40.510 40.800 -0.042 0.000 0.968 21 D HN 0.587 nan 8.370 nan 0.000 0.448 22 E N 0.390 120.524 120.200 -0.109 0.000 2.051 22 E HA -0.136 4.220 4.350 0.011 0.000 0.192 22 E C 2.074 178.584 176.600 -0.150 0.000 0.991 22 E CA 0.886 57.210 56.400 -0.127 0.000 0.799 22 E CB 0.113 29.716 29.700 -0.161 0.000 0.748 22 E HN 0.028 nan 8.360 nan 0.000 0.449 23 V N 0.662 120.455 119.914 -0.202 0.000 2.427 23 V HA -0.145 3.981 4.120 0.011 0.000 0.248 23 V C 2.386 178.412 176.094 -0.113 0.000 1.051 23 V CA 1.744 63.923 62.300 -0.200 0.000 1.048 23 V CB -0.695 30.966 31.823 -0.270 0.000 0.666 23 V HN 0.483 nan 8.190 nan 0.000 0.456 24 G N 0.182 108.934 108.800 -0.079 0.000 2.402 24 G HA2 -0.123 3.843 3.960 0.011 0.000 0.216 24 G HA3 -0.123 3.843 3.960 0.011 0.000 0.216 24 G C 1.628 176.506 174.900 -0.037 0.000 1.162 24 G CA 0.860 45.937 45.100 -0.038 0.000 0.777 24 G HN 0.565 nan 8.290 nan 0.000 0.539 25 G N 0.497 109.273 108.800 -0.040 0.000 2.408 25 G HA2 -0.130 3.836 3.960 0.011 0.000 0.217 25 G HA3 -0.130 3.836 3.960 0.011 0.000 0.217 25 G C 1.592 176.468 174.900 -0.041 0.000 1.150 25 G CA 1.283 46.363 45.100 -0.032 0.000 0.776 25 G HN 0.503 nan 8.290 nan 0.000 0.542 26 E N 0.810 120.977 120.200 -0.055 0.000 2.072 26 E HA 0.073 4.429 4.350 0.011 0.000 0.191 26 E C 2.667 179.237 176.600 -0.051 0.000 0.985 26 E CA 1.397 57.765 56.400 -0.053 0.000 0.801 26 E CB -0.430 29.234 29.700 -0.060 0.000 0.750 26 E HN 0.275 nan 8.360 nan 0.000 0.452 27 A N 0.380 123.168 122.820 -0.054 0.000 1.873 27 A HA -0.104 4.222 4.320 0.011 0.000 0.215 27 A C 2.182 179.747 177.584 -0.031 0.000 1.186 27 A CA 1.418 53.428 52.037 -0.046 0.000 0.616 27 A CB -0.826 18.139 19.000 -0.057 0.000 0.823 27 A HN 0.378 nan 8.150 nan 0.000 0.442 28 L N 0.136 121.342 121.223 -0.028 0.000 2.083 28 L HA -0.001 4.345 4.340 0.011 0.000 0.209 28 L C 2.390 179.229 176.870 -0.052 0.000 1.083 28 L CA 2.114 56.937 54.840 -0.028 0.000 0.752 28 L CB -0.934 41.110 42.059 -0.025 0.000 0.899 28 L HN 0.321 nan 8.230 nan 0.000 0.433 29 G N -0.991 107.780 108.800 -0.049 0.000 2.418 29 G HA2 -0.244 3.722 3.960 0.011 0.000 0.217 29 G HA3 -0.244 3.722 3.960 0.011 0.000 0.217 29 G C 1.774 176.636 174.900 -0.063 0.000 1.158 29 G CA 0.653 45.721 45.100 -0.054 0.000 0.771 29 G HN 0.357 nan 8.290 nan 0.000 0.545 30 R N -0.621 119.841 120.500 -0.063 0.000 2.092 30 R HA 0.042 4.388 4.340 0.011 0.000 0.231 30 R C 2.466 178.713 176.300 -0.088 0.000 1.119 30 R CA 0.869 56.918 56.100 -0.085 0.000 0.970 30 R CB -0.469 29.781 30.300 -0.084 0.000 0.864 30 R HN 0.366 nan 8.270 nan 0.000 0.440 31 L N 1.264 122.467 121.223 -0.033 0.000 2.013 31 L HA -0.197 4.149 4.340 0.011 0.000 0.212 31 L C 1.873 178.721 176.870 -0.038 0.000 1.073 31 L CA 1.800 56.654 54.840 0.023 0.000 0.753 31 L CB -0.343 41.748 42.059 0.052 0.000 0.890 31 L HN 0.144 nan 8.230 nan 0.000 0.432 32 L N -1.918 119.271 121.223 -0.055 0.000 2.217 32 L HA -0.129 4.217 4.340 0.011 0.000 0.211 32 L C 2.260 179.074 176.870 -0.094 0.000 1.107 32 L CA 0.493 55.297 54.840 -0.060 0.000 0.783 32 L CB -0.480 41.546 42.059 -0.055 0.000 0.919 32 L HN 0.154 nan 8.230 nan 0.000 0.442 33 V N -1.182 118.661 119.914 -0.117 0.000 2.446 33 V HA -0.118 4.009 4.120 0.011 0.000 0.244 33 V C 2.215 178.182 176.094 -0.212 0.000 1.039 33 V CA 0.948 63.169 62.300 -0.131 0.000 1.045 33 V CB 0.466 32.220 31.823 -0.115 0.000 0.681 33 V HN 0.147 nan 8.190 nan 0.000 0.459 34 V N -1.418 118.297 119.914 -0.332 0.000 2.649 34 V HA -0.039 4.087 4.120 0.011 0.000 0.248 34 V C 0.622 176.208 176.094 -0.847 0.000 1.054 34 V CA 1.139 63.080 62.300 -0.599 0.000 1.073 34 V CB -0.441 30.916 31.823 -0.776 0.000 0.699 34 V HN 0.613 nan 8.190 nan 0.000 0.463 35 Y N -0.370 119.693 120.300 -0.395 0.000 2.658 35 Y HA 0.403 4.959 4.550 0.010 0.000 0.362 35 Y C -1.964 173.409 175.900 -0.879 0.000 1.017 35 Y CA -3.011 54.522 58.100 -0.945 0.000 1.134 35 Y CB 0.376 38.221 38.460 -1.025 0.000 1.144 35 Y HN 0.174 nan 8.280 nan 0.000 0.655 36 P HA -0.154 nan 4.420 nan 0.000 0.225 36 P C 1.206 178.508 177.300 0.004 0.000 1.148 36 P CA 1.321 64.365 63.100 -0.094 0.000 0.779 36 P CB -0.103 31.615 31.700 0.031 0.000 0.780 37 W N 0.541 121.888 121.300 0.078 0.000 2.468 37 W HA -0.083 4.583 4.660 0.010 0.000 0.262 37 W C 1.457 177.988 176.519 0.021 0.000 1.241 37 W CA 1.414 58.774 57.345 0.025 0.000 1.232 37 W CB -2.487 26.984 29.460 0.018 0.000 1.124 37 W HN -0.059 nan 8.180 nan 0.000 0.597 38 T N -1.546 112.927 114.554 -0.135 0.000 3.072 38 T HA -0.138 4.218 4.350 0.011 0.000 0.266 38 T C 1.454 176.274 174.700 0.199 0.000 1.127 38 T CA 1.297 63.453 62.100 0.093 0.000 1.107 38 T CB -0.519 68.398 68.868 0.082 0.000 0.910 38 T HN 0.469 nan 8.240 nan 0.000 0.513 39 Q N 1.088 120.950 119.800 0.103 0.000 2.437 39 Q HA -0.051 4.296 4.340 0.011 0.000 0.210 39 Q C 2.470 178.468 176.000 -0.004 0.000 0.972 39 Q CA 0.830 56.718 55.803 0.141 0.000 0.903 39 Q CB -0.319 28.463 28.738 0.073 0.000 0.967 39 Q HN 0.744 nan 8.270 nan 0.000 0.486 40 R N -0.015 120.366 120.500 -0.198 0.000 2.241 40 R HA -0.119 4.227 4.340 0.011 0.000 0.224 40 R C 0.705 176.652 176.300 -0.587 0.000 1.101 40 R CA 1.194 57.052 56.100 -0.403 0.000 0.995 40 R CB -0.205 29.772 30.300 -0.540 0.000 0.870 40 R HN 0.188 nan 8.270 nan 0.000 0.463 41 F N -0.493 119.245 119.950 -0.353 0.000 2.727 41 F HA 0.269 4.801 4.527 0.008 0.000 0.302 41 F C 0.268 175.487 175.800 -0.968 0.000 1.097 41 F CA -0.147 57.431 58.000 -0.704 0.000 1.330 41 F CB 0.415 38.811 39.000 -1.006 0.000 1.084 41 F HN -0.115 nan 8.300 nan 0.000 0.578 42 F N -0.507 119.324 119.950 -0.198 0.000 2.841 42 F HA 0.286 4.819 4.527 0.010 0.000 0.358 42 F C 1.373 177.027 175.800 -0.244 0.000 1.261 42 F CA -0.752 56.938 58.000 -0.516 0.000 1.233 42 F CB -0.232 38.288 39.000 -0.801 0.000 1.008 42 F HN -0.170 nan 8.300 nan 0.000 0.507 43 E N 0.144 120.339 120.200 -0.009 0.000 2.204 43 E HA -0.152 4.205 4.350 0.011 0.000 0.195 43 E C 2.061 178.735 176.600 0.122 0.000 0.990 43 E CA 1.442 57.870 56.400 0.046 0.000 0.821 43 E CB -0.053 29.651 29.700 0.006 0.000 0.750 43 E HN 0.409 nan 8.360 nan 0.000 0.477 44 S N -0.438 115.374 115.700 0.187 0.000 2.593 44 S HA 0.040 4.516 4.470 0.011 0.000 0.217 44 S C 1.189 176.028 174.600 0.398 0.000 0.966 44 S CA -0.274 58.074 58.200 0.247 0.000 0.914 44 S CB -0.254 63.079 63.200 0.222 0.000 0.776 44 S HN -0.018 nan 8.310 nan 0.000 0.523 45 F N 2.717 122.720 119.950 0.089 0.000 2.811 45 F HA 0.412 4.944 4.527 0.008 0.000 0.301 45 F C 1.898 177.722 175.800 0.040 0.000 1.151 45 F CA -0.412 57.628 58.000 0.067 0.000 1.412 45 F CB -0.533 38.511 39.000 0.074 0.000 1.113 45 F HN 0.501 nan 8.300 nan 0.000 0.579 46 G N 0.170 109.093 108.800 0.205 0.000 2.481 46 G HA2 -0.270 3.696 3.960 0.011 0.000 0.230 46 G HA3 -0.270 3.696 3.960 0.011 0.000 0.230 46 G C -0.740 174.221 174.900 0.103 0.000 1.210 46 G CA -0.292 44.877 45.100 0.115 0.000 0.936 46 G HN 0.186 nan 8.290 nan 0.000 0.583 47 D N 1.166 121.608 120.400 0.071 0.000 2.336 47 D HA 0.519 5.165 4.640 0.011 0.000 0.249 47 D C 1.228 177.560 176.300 0.053 0.000 1.213 47 D CA 0.026 54.057 54.000 0.052 0.000 0.870 47 D CB 0.235 41.054 40.800 0.033 0.000 1.076 47 D HN 0.455 nan 8.370 nan 0.000 0.483 48 L N 2.864 124.117 121.223 0.050 0.000 3.122 48 L HA 0.092 4.439 4.340 0.011 0.000 0.274 48 L C 1.972 178.855 176.870 0.022 0.000 1.222 48 L CA -0.155 54.709 54.840 0.040 0.000 1.028 48 L CB 0.157 42.247 42.059 0.052 0.000 1.386 48 L HN 0.353 nan 8.230 nan 0.000 0.578 49 S N -0.792 114.920 115.700 0.020 0.000 2.382 49 S HA -0.076 4.400 4.470 0.011 0.000 0.228 49 S C 1.088 175.691 174.600 0.005 0.000 1.027 49 S CA 1.132 59.340 58.200 0.014 0.000 0.991 49 S CB -0.490 62.718 63.200 0.014 0.000 0.823 49 S HN 0.499 nan 8.310 nan 0.000 0.469 50 T N -3.224 111.330 114.554 0.001 0.000 2.906 50 T HA 0.607 4.964 4.350 0.011 0.000 0.295 50 T C -2.737 171.954 174.700 -0.015 0.000 1.075 50 T CA -1.897 60.199 62.100 -0.008 0.000 1.005 50 T CB 1.658 70.522 68.868 -0.006 0.000 1.136 50 T HN -0.197 nan 8.240 nan 0.000 0.498 51 P HA -0.064 nan 4.420 nan 0.000 0.215 51 P C 0.954 178.238 177.300 -0.026 0.000 1.157 51 P CA 1.097 64.177 63.100 -0.033 0.000 0.874 51 P CB -0.013 31.662 31.700 -0.041 0.000 0.790 52 D N -1.012 119.376 120.400 -0.021 0.000 2.149 52 D HA -0.133 4.513 4.640 0.011 0.000 0.198 52 D C 1.994 178.287 176.300 -0.012 0.000 0.990 52 D CA 1.591 55.581 54.000 -0.017 0.000 0.839 52 D CB -0.753 40.039 40.800 -0.014 0.000 0.948 52 D HN 0.049 nan 8.370 nan 0.000 0.460 53 A N 0.209 123.024 122.820 -0.007 0.000 1.873 53 A HA -0.113 4.214 4.320 0.011 0.000 0.215 53 A C 2.515 180.100 177.584 0.003 0.000 1.186 53 A CA 1.194 53.231 52.037 0.000 0.000 0.616 53 A CB -0.725 18.279 19.000 0.006 0.000 0.823 53 A HN 0.137 nan 8.150 nan 0.000 0.442 54 V N 0.178 120.091 119.914 -0.002 0.000 2.255 54 V HA -0.297 3.830 4.120 0.011 0.000 0.247 54 V C 2.631 178.720 176.094 -0.009 0.000 1.051 54 V CA 2.085 64.383 62.300 -0.003 0.000 1.018 54 V CB -0.702 31.110 31.823 -0.018 0.000 0.641 54 V HN 0.509 nan 8.190 nan 0.000 0.445 55 M N 0.374 119.963 119.600 -0.019 0.000 2.374 55 M HA 0.003 4.489 4.480 0.011 0.000 0.264 55 M C 1.981 178.270 176.300 -0.018 0.000 1.067 55 M CA 1.694 56.981 55.300 -0.023 0.000 1.103 55 M CB -1.422 31.161 32.600 -0.028 0.000 1.402 55 M HN 0.455 nan 8.290 nan 0.000 0.444 56 G N -0.273 108.519 108.800 -0.013 0.000 3.126 56 G HA2 -0.044 3.922 3.960 0.011 0.000 0.224 56 G HA3 -0.044 3.922 3.960 0.011 0.000 0.224 56 G C 0.528 175.421 174.900 -0.011 0.000 1.142 56 G CA -0.297 44.795 45.100 -0.013 0.000 0.759 56 G HN 0.354 nan 8.290 nan 0.000 0.550 57 N N 1.737 120.434 118.700 -0.005 0.000 2.438 57 N HA 0.078 4.824 4.740 0.011 0.000 0.267 57 N C -1.150 174.346 175.510 -0.023 0.000 1.222 57 N CA -1.336 51.713 53.050 -0.003 0.000 0.930 57 N CB 2.088 40.591 38.487 0.027 0.000 1.083 57 N HN -0.001 nan 8.380 nan 0.000 0.476 58 P HA -0.093 nan 4.420 nan 0.000 0.221 58 P C 0.685 177.926 177.300 -0.098 0.000 1.150 58 P CA 1.177 64.244 63.100 -0.056 0.000 0.800 58 P CB 0.492 32.160 31.700 -0.053 0.000 0.787 59 K N -0.351 119.948 120.400 -0.169 0.000 2.155 59 K HA -0.010 4.317 4.320 0.011 0.000 0.203 59 K C 2.072 178.501 176.600 -0.286 0.000 1.052 59 K CA 0.750 56.804 56.287 -0.389 0.000 0.948 59 K CB -0.430 31.634 32.500 -0.726 0.000 0.728 59 K HN -0.016 nan 8.250 nan 0.000 0.448 60 V N 1.634 121.524 119.914 -0.039 0.000 2.358 60 V HA -0.241 3.885 4.120 0.011 0.000 0.246 60 V C 2.235 178.359 176.094 0.050 0.000 1.047 60 V CA 1.644 64.003 62.300 0.099 0.000 1.035 60 V CB -0.295 31.566 31.823 0.063 0.000 0.658 60 V HN 0.272 nan 8.190 nan 0.000 0.452 61 K N -0.174 120.227 120.400 0.002 0.000 2.057 61 K HA -0.150 4.176 4.320 0.011 0.000 0.207 61 K C 2.243 178.848 176.600 0.008 0.000 1.049 61 K CA 1.445 57.729 56.287 -0.004 0.000 0.931 61 K CB -0.336 32.152 32.500 -0.020 0.000 0.714 61 K HN 0.458 nan 8.250 nan 0.000 0.440 62 A N 0.169 122.989 122.820 -0.000 0.000 1.877 62 A HA -0.224 4.103 4.320 0.011 0.000 0.216 62 A C 1.915 179.549 177.584 0.082 0.000 1.186 62 A CA 1.907 53.954 52.037 0.017 0.000 0.620 62 A CB -0.825 18.163 19.000 -0.020 0.000 0.822 62 A HN 0.438 nan 8.150 nan 0.000 0.443 63 H N -0.378 118.712 119.070 0.034 0.000 2.389 63 H HA 0.011 4.573 4.556 0.011 0.000 0.299 63 H C 2.187 177.579 175.328 0.107 0.000 1.081 63 H CA 1.544 57.672 56.048 0.133 0.000 1.345 63 H CB -0.546 29.398 29.762 0.304 0.000 1.393 63 H HN 0.360 nan 8.280 nan 0.000 0.520 64 G N 0.348 109.183 108.800 0.059 0.000 2.440 64 G HA2 -0.353 3.614 3.960 0.011 0.000 0.218 64 G HA3 -0.353 3.614 3.960 0.011 0.000 0.218 64 G C 1.724 176.613 174.900 -0.020 0.000 1.154 64 G CA 0.946 46.043 45.100 -0.004 0.000 0.767 64 G HN 0.454 nan 8.290 nan 0.000 0.552 65 K N 0.471 120.869 120.400 -0.004 0.000 2.057 65 K HA -0.078 4.248 4.320 0.011 0.000 0.207 65 K C 2.407 179.019 176.600 0.020 0.000 1.049 65 K CA 1.603 57.896 56.287 0.010 0.000 0.931 65 K CB -0.191 32.315 32.500 0.011 0.000 0.714 65 K HN 0.291 nan 8.250 nan 0.000 0.440 66 K N 0.092 120.484 120.400 -0.014 0.000 2.057 66 K HA -0.095 4.232 4.320 0.011 0.000 0.206 66 K C 1.850 178.444 176.600 -0.010 0.000 1.050 66 K CA 1.297 57.577 56.287 -0.011 0.000 0.935 66 K CB 0.076 32.555 32.500 -0.035 0.000 0.715 66 K HN 0.001 nan 8.250 nan 0.000 0.439 67 V N 0.993 120.850 119.914 -0.095 0.000 2.307 67 V HA -0.211 3.915 4.120 0.011 0.000 0.245 67 V C 2.149 178.306 176.094 0.106 0.000 1.045 67 V CA 1.403 63.692 62.300 -0.018 0.000 1.024 67 V CB -0.291 31.488 31.823 -0.072 0.000 0.651 67 V HN 0.295 nan 8.190 nan 0.000 0.449 68 L N 0.684 121.971 121.223 0.106 0.000 2.291 68 L HA 0.083 4.430 4.340 0.011 0.000 0.214 68 L C 2.320 179.396 176.870 0.343 0.000 1.120 68 L CA 1.725 56.704 54.840 0.230 0.000 0.799 68 L CB -0.952 41.212 42.059 0.175 0.000 0.925 68 L HN 0.318 nan 8.230 nan 0.000 0.446 69 G N -1.110 107.824 108.800 0.224 0.000 2.421 69 G HA2 -0.279 3.687 3.960 0.011 0.000 0.216 69 G HA3 -0.279 3.687 3.960 0.011 0.000 0.216 69 G C 1.656 176.701 174.900 0.242 0.000 1.171 69 G CA 0.717 45.950 45.100 0.222 0.000 0.775 69 G HN 0.504 nan 8.290 nan 0.000 0.543 70 A N 0.302 123.259 122.820 0.230 0.000 1.933 70 A HA 0.080 4.406 4.320 0.011 0.000 0.218 70 A C 2.171 179.975 177.584 0.365 0.000 1.175 70 A CA 1.521 53.712 52.037 0.257 0.000 0.628 70 A CB -0.554 18.605 19.000 0.264 0.000 0.814 70 A HN 0.422 nan 8.150 nan 0.000 0.444 71 F N 0.719 120.797 119.950 0.212 0.000 2.126 71 F HA -0.168 4.365 4.527 0.010 0.000 0.299 71 F C 2.659 178.520 175.800 0.101 0.000 1.096 71 F CA 1.794 59.897 58.000 0.171 0.000 1.255 71 F CB -0.312 38.737 39.000 0.083 0.000 0.997 71 F HN 0.231 nan 8.300 nan 0.000 0.479 72 S N 0.104 116.019 115.700 0.358 0.000 2.359 72 S HA -0.216 4.261 4.470 0.011 0.000 0.224 72 S C 1.693 176.324 174.600 0.050 0.000 1.035 72 S CA 1.836 60.191 58.200 0.259 0.000 1.018 72 S CB -0.562 62.974 63.200 0.561 0.000 0.876 72 S HN 0.509 nan 8.310 nan 0.000 0.448 73 D N 0.544 120.998 120.400 0.090 0.000 2.219 73 D HA 0.001 4.648 4.640 0.011 0.000 0.205 73 D C 1.973 178.268 176.300 -0.008 0.000 0.970 73 D CA 1.033 55.059 54.000 0.044 0.000 0.851 73 D CB -0.922 39.904 40.800 0.043 0.000 0.943 73 D HN 0.536 nan 8.370 nan 0.000 0.488 74 G N 0.719 109.462 108.800 -0.096 0.000 2.422 74 G HA2 -0.158 3.809 3.960 0.011 0.000 0.218 74 G HA3 -0.158 3.809 3.960 0.011 0.000 0.218 74 G C 1.664 176.443 174.900 -0.202 0.000 1.140 74 G CA 0.026 45.031 45.100 -0.160 0.000 0.775 74 G HN 0.265 nan 8.290 nan 0.000 0.545 75 L N 0.541 121.552 121.223 -0.353 0.000 2.362 75 L HA 0.043 4.389 4.340 0.011 0.000 0.219 75 L C 3.012 179.715 176.870 -0.278 0.000 1.134 75 L CA 0.625 55.222 54.840 -0.406 0.000 0.807 75 L CB -0.104 41.592 42.059 -0.605 0.000 0.927 75 L HN 0.309 nan 8.230 nan 0.000 0.447 76 A N -1.514 121.158 122.820 -0.248 0.000 2.218 76 A HA -0.037 4.289 4.320 0.011 0.000 0.209 76 A C 0.574 177.796 177.584 -0.604 0.000 1.168 76 A CA 0.462 52.274 52.037 -0.374 0.000 0.804 76 A CB -0.493 18.274 19.000 -0.389 0.000 0.834 76 A HN 0.500 nan 8.150 nan 0.000 0.482 77 H N -1.277 117.688 119.070 -0.175 0.000 2.676 77 H HA 0.362 4.925 4.556 0.011 0.000 0.238 77 H C 0.814 176.049 175.328 -0.155 0.000 1.276 77 H CA -0.358 55.593 56.048 -0.162 0.000 0.983 77 H CB 0.123 29.768 29.762 -0.194 0.000 2.000 77 H HN 0.228 nan 8.280 nan 0.000 0.584 78 L N -0.220 120.944 121.223 -0.098 0.000 2.261 78 L HA -0.160 4.186 4.340 0.011 0.000 0.216 78 L C 0.805 177.631 176.870 -0.073 0.000 1.114 78 L CA 1.472 56.247 54.840 -0.108 0.000 0.777 78 L CB 0.106 42.073 42.059 -0.153 0.000 0.910 78 L HN 0.385 nan 8.230 nan 0.000 0.440 79 D N -1.142 119.223 120.400 -0.058 0.000 2.340 79 D HA -0.024 4.622 4.640 0.011 0.000 0.220 79 D C 0.459 176.741 176.300 -0.029 0.000 1.039 79 D CA 0.406 54.381 54.000 -0.042 0.000 0.866 79 D CB 0.098 40.872 40.800 -0.042 0.000 0.913 79 D HN 0.045 nan 8.370 nan 0.000 0.523 80 N N 0.320 119.004 118.700 -0.028 0.000 2.673 80 N HA 0.126 4.873 4.740 0.011 0.000 0.265 80 N C 0.529 176.004 175.510 -0.059 0.000 1.709 80 N CA -0.060 52.964 53.050 -0.044 0.000 0.792 80 N CB 0.080 38.539 38.487 -0.048 0.000 1.286 80 N HN -0.038 nan 8.380 nan 0.000 0.506 81 L N 0.400 121.605 121.223 -0.030 0.000 2.042 81 L HA -0.129 4.217 4.340 0.011 0.000 0.210 81 L C 2.098 178.999 176.870 0.052 0.000 1.076 81 L CA 1.209 56.072 54.840 0.038 0.000 0.749 81 L CB -0.072 42.031 42.059 0.075 0.000 0.893 81 L HN 0.305 nan 8.230 nan 0.000 0.432 82 K N -0.110 120.267 120.400 -0.039 0.000 2.032 82 K HA -0.155 4.172 4.320 0.011 0.000 0.209 82 K C 2.086 178.656 176.600 -0.050 0.000 1.048 82 K CA 1.469 57.702 56.287 -0.090 0.000 0.927 82 K CB -0.472 31.853 32.500 -0.292 0.000 0.712 82 K HN 0.412 nan 8.250 nan 0.000 0.441 83 G N -0.108 108.643 108.800 -0.082 0.000 2.421 83 G HA2 -0.186 3.780 3.960 0.011 0.000 0.217 83 G HA3 -0.186 3.780 3.960 0.011 0.000 0.217 83 G C 1.416 176.224 174.900 -0.153 0.000 1.143 83 G CA 1.023 46.069 45.100 -0.090 0.000 0.784 83 G HN 0.220 nan 8.290 nan 0.000 0.541 84 T N 0.704 115.112 114.554 -0.244 0.000 2.821 84 T HA -0.032 4.324 4.350 0.011 0.000 0.267 84 T C 1.449 175.849 174.700 -0.498 0.000 1.046 84 T CA 0.753 62.565 62.100 -0.481 0.000 1.139 84 T CB -0.224 68.228 68.868 -0.694 0.000 0.871 84 T HN 0.232 nan 8.240 nan 0.000 0.454 85 F N 0.438 120.330 119.950 -0.096 0.000 2.653 85 F HA 0.551 5.084 4.527 0.009 0.000 0.304 85 F C 1.921 177.707 175.800 -0.023 0.000 1.092 85 F CA -0.937 57.021 58.000 -0.070 0.000 1.279 85 F CB -0.453 38.486 39.000 -0.101 0.000 1.044 85 F HN 0.069 nan 8.300 nan 0.000 0.564 86 A N -0.028 122.856 122.820 0.107 0.000 1.883 86 A HA -0.190 4.136 4.320 0.011 0.000 0.217 86 A C 2.321 179.968 177.584 0.104 0.000 1.186 86 A CA 2.558 54.663 52.037 0.114 0.000 0.624 86 A CB -1.119 17.922 19.000 0.070 0.000 0.822 86 A HN 0.299 nan 8.150 nan 0.000 0.444 87 T N 0.544 115.139 114.554 0.069 0.000 2.684 87 T HA -0.109 4.247 4.350 0.011 0.000 0.267 87 T C 1.788 176.554 174.700 0.109 0.000 1.036 87 T CA 1.532 63.671 62.100 0.065 0.000 1.148 87 T CB -0.396 68.492 68.868 0.034 0.000 0.863 87 T HN 0.358 nan 8.240 nan 0.000 0.436 88 L N 0.808 122.128 121.223 0.161 0.000 2.201 88 L HA -0.063 4.284 4.340 0.011 0.000 0.212 88 L C 2.862 179.913 176.870 0.301 0.000 1.105 88 L CA 0.819 55.810 54.840 0.251 0.000 0.775 88 L CB -0.549 41.688 42.059 0.297 0.000 0.913 88 L HN 0.299 nan 8.230 nan 0.000 0.440 89 S N -0.011 115.814 115.700 0.208 0.000 2.356 89 S HA -0.196 4.281 4.470 0.011 0.000 0.223 89 S C 1.825 176.516 174.600 0.151 0.000 1.032 89 S CA 1.367 59.699 58.200 0.218 0.000 1.005 89 S CB -0.066 63.268 63.200 0.224 0.000 0.867 89 S HN 0.435 nan 8.310 nan 0.000 0.449 90 E N 0.488 120.745 120.200 0.095 0.000 2.085 90 E HA -0.172 4.185 4.350 0.011 0.000 0.194 90 E C 2.140 178.733 176.600 -0.012 0.000 0.994 90 E CA 1.310 57.721 56.400 0.018 0.000 0.801 90 E CB -0.381 29.334 29.700 0.025 0.000 0.743 90 E HN 0.467 nan 8.360 nan 0.000 0.453 91 L N 0.715 121.963 121.223 0.042 0.000 2.042 91 L HA -0.197 4.150 4.340 0.011 0.000 0.210 91 L C 2.031 178.851 176.870 -0.084 0.000 1.076 91 L CA 1.982 56.809 54.840 -0.021 0.000 0.749 91 L CB -0.362 41.699 42.059 0.004 0.000 0.893 91 L HN 0.061 nan 8.230 nan 0.000 0.432 92 H N -2.257 116.811 119.070 -0.004 0.000 2.428 92 H HA -0.119 4.445 4.556 0.014 0.000 0.296 92 H C 2.315 177.573 175.328 -0.116 0.000 1.062 92 H CA 1.596 57.676 56.048 0.054 0.000 1.350 92 H CB -0.347 29.628 29.762 0.355 0.000 1.403 92 H HN 0.564 nan 8.280 nan 0.000 0.533 93 C N 0.215 119.302 119.300 -0.356 0.000 2.543 93 C HA -0.074 4.392 4.460 0.011 0.000 0.281 93 C C 2.236 177.039 174.990 -0.312 0.000 1.276 93 C CA 0.986 59.581 59.018 -0.706 0.000 1.700 93 C CB -0.397 26.588 27.740 -1.259 0.000 2.093 93 C HN 0.512 nan 8.230 nan 0.000 0.488 94 D N 0.168 120.434 120.400 -0.223 0.000 2.194 94 D HA -0.019 4.627 4.640 0.011 0.000 0.204 94 D C 2.281 178.424 176.300 -0.261 0.000 0.964 94 D CA 1.027 54.954 54.000 -0.122 0.000 0.846 94 D CB -0.193 40.599 40.800 -0.014 0.000 0.962 94 D HN 0.475 nan 8.370 nan 0.000 0.490 95 K N -0.201 120.001 120.400 -0.331 0.000 2.262 95 K HA 0.240 4.566 4.320 0.011 0.000 0.200 95 K C 2.096 178.360 176.600 -0.559 0.000 1.058 95 K CA 0.137 56.206 56.287 -0.363 0.000 0.974 95 K CB 0.237 32.627 32.500 -0.184 0.000 0.910 95 K HN 0.161 nan 8.250 nan 0.000 0.484 96 L N 0.257 121.204 121.223 -0.460 0.000 2.416 96 L HA 0.103 4.450 4.340 0.011 0.000 0.216 96 L C -0.273 176.477 176.870 -0.199 0.000 1.098 96 L CA 0.116 54.769 54.840 -0.312 0.000 0.840 96 L CB -0.383 41.510 42.059 -0.277 0.000 0.981 96 L HN 0.301 nan 8.230 nan 0.000 0.462 97 H N -0.822 118.258 119.070 0.018 0.000 2.756 97 H HA -0.099 4.463 4.556 0.009 0.000 0.315 97 H C -0.363 175.049 175.328 0.140 0.000 1.210 97 H CA 0.121 56.218 56.048 0.081 0.000 1.150 97 H CB -2.171 27.645 29.762 0.089 0.000 1.463 97 H HN 0.057 nan 8.280 nan 0.000 0.427 98 V N 1.528 121.510 119.914 0.113 0.000 2.385 98 V HA 0.035 4.162 4.120 0.011 0.000 0.269 98 V C 1.004 177.074 176.094 -0.040 0.000 1.043 98 V CA -0.575 61.619 62.300 -0.176 0.000 0.906 98 V CB 1.665 33.281 31.823 -0.346 0.000 0.995 98 V HN 0.306 nan 8.190 nan 0.000 0.467 99 D N 7.874 128.268 120.400 -0.011 0.000 2.472 99 D HA 0.046 4.693 4.640 0.011 0.000 0.248 99 D C -1.506 174.524 176.300 -0.450 0.000 1.174 99 D CA -1.497 52.440 54.000 -0.106 0.000 0.883 99 D CB 1.646 42.466 40.800 0.034 0.000 1.149 99 D HN 0.247 nan 8.370 nan 0.000 0.488 100 P HA -0.128 nan 4.420 nan 0.000 0.226 100 P C 0.902 177.875 177.300 -0.545 0.000 1.146 100 P CA 0.688 63.263 63.100 -0.876 0.000 0.773 100 P CB 0.256 31.601 31.700 -0.591 0.000 0.772 101 E N 0.259 120.271 120.200 -0.312 0.000 2.204 101 E HA -0.189 4.167 4.350 0.011 0.000 0.195 101 E C 1.713 178.216 176.600 -0.161 0.000 0.990 101 E CA 1.242 57.547 56.400 -0.159 0.000 0.821 101 E CB -0.995 28.664 29.700 -0.069 0.000 0.750 101 E HN 0.156 nan 8.360 nan 0.000 0.477 102 N N -0.343 118.197 118.700 -0.266 0.000 2.223 102 N HA -0.137 4.610 4.740 0.011 0.000 0.185 102 N C 1.274 176.710 175.510 -0.122 0.000 1.016 102 N CA 1.060 53.994 53.050 -0.193 0.000 0.863 102 N CB -0.263 38.084 38.487 -0.233 0.000 0.983 102 N HN 0.250 nan 8.380 nan 0.000 0.429 103 F N 1.596 121.500 119.950 -0.076 0.000 2.171 103 F HA -0.004 4.529 4.527 0.009 0.000 0.300 103 F C 2.435 178.197 175.800 -0.063 0.000 1.090 103 F CA 0.595 58.542 58.000 -0.089 0.000 1.293 103 F CB -0.643 38.278 39.000 -0.132 0.000 1.013 103 F HN -0.054 nan 8.300 nan 0.000 0.486 104 R N 0.103 120.657 120.500 0.091 0.000 2.075 104 R HA -0.068 4.279 4.340 0.011 0.000 0.232 104 R C 2.247 178.546 176.300 -0.001 0.000 1.126 104 R CA 1.036 57.162 56.100 0.042 0.000 0.963 104 R CB -0.617 29.690 30.300 0.011 0.000 0.858 104 R HN 0.293 nan 8.270 nan 0.000 0.435 105 L N 0.412 121.597 121.223 -0.062 0.000 2.046 105 L HA -0.206 4.141 4.340 0.011 0.000 0.208 105 L C 2.386 179.242 176.870 -0.024 0.000 1.077 105 L CA 0.814 55.561 54.840 -0.154 0.000 0.747 105 L CB -0.460 41.410 42.059 -0.315 0.000 0.896 105 L HN 0.195 nan 8.230 nan 0.000 0.432 106 L N 0.330 121.567 121.223 0.024 0.000 2.083 106 L HA -0.081 4.265 4.340 0.011 0.000 0.209 106 L C 2.361 179.249 176.870 0.029 0.000 1.083 106 L CA 2.026 56.894 54.840 0.047 0.000 0.752 106 L CB -1.041 41.064 42.059 0.075 0.000 0.899 106 L HN 0.144 nan 8.230 nan 0.000 0.433 107 G N -0.780 108.047 108.800 0.043 0.000 2.440 107 G HA2 -0.300 3.666 3.960 0.011 0.000 0.218 107 G HA3 -0.300 3.666 3.960 0.011 0.000 0.218 107 G C 1.723 176.666 174.900 0.071 0.000 1.154 107 G CA 0.957 46.091 45.100 0.057 0.000 0.767 107 G HN 0.406 nan 8.290 nan 0.000 0.552 108 K N -0.273 120.169 120.400 0.071 0.000 2.057 108 K HA -0.006 4.321 4.320 0.011 0.000 0.207 108 K C 2.611 179.270 176.600 0.099 0.000 1.049 108 K CA 1.073 57.417 56.287 0.094 0.000 0.931 108 K CB -0.262 32.296 32.500 0.096 0.000 0.714 108 K HN 0.214 nan 8.250 nan 0.000 0.440 109 V N 1.488 121.462 119.914 0.099 0.000 2.358 109 V HA -0.216 3.911 4.120 0.011 0.000 0.246 109 V C 2.130 178.233 176.094 0.016 0.000 1.047 109 V CA 1.261 63.605 62.300 0.073 0.000 1.035 109 V CB -0.336 31.536 31.823 0.083 0.000 0.658 109 V HN 0.266 nan 8.190 nan 0.000 0.452 110 L N 0.085 121.308 121.223 -0.000 0.000 2.046 110 L HA -0.118 4.229 4.340 0.011 0.000 0.208 110 L C 2.359 179.206 176.870 -0.038 0.000 1.077 110 L CA 1.884 56.699 54.840 -0.042 0.000 0.747 110 L CB -0.568 41.434 42.059 -0.096 0.000 0.896 110 L HN 0.132 nan 8.230 nan 0.000 0.432 111 V N -1.247 118.683 119.914 0.027 0.000 2.343 111 V HA -0.351 3.775 4.120 0.011 0.000 0.247 111 V C 2.654 178.713 176.094 -0.058 0.000 1.051 111 V CA 1.836 64.162 62.300 0.044 0.000 1.036 111 V CB -0.819 31.125 31.823 0.202 0.000 0.654 111 V HN 0.638 nan 8.190 nan 0.000 0.451 112 C N -0.741 118.556 119.300 -0.004 0.000 2.429 112 C HA -0.116 4.351 4.460 0.011 0.000 0.277 112 C C 2.757 177.713 174.990 -0.057 0.000 1.262 112 C CA 0.938 59.947 59.018 -0.016 0.000 1.733 112 C CB -0.816 26.925 27.740 0.001 0.000 2.010 112 C HN 0.444 nan 8.230 nan 0.000 0.483 113 V N 0.859 120.733 119.914 -0.068 0.000 2.427 113 V HA -0.187 3.939 4.120 0.011 0.000 0.248 113 V C 2.284 178.317 176.094 -0.101 0.000 1.051 113 V CA 1.724 63.996 62.300 -0.047 0.000 1.048 113 V CB -0.536 31.251 31.823 -0.060 0.000 0.666 113 V HN 0.556 nan 8.190 nan 0.000 0.456 114 L N 0.052 121.126 121.223 -0.247 0.000 2.046 114 L HA -0.144 4.202 4.340 0.011 0.000 0.208 114 L C 2.737 179.311 176.870 -0.493 0.000 1.077 114 L CA 1.568 56.192 54.840 -0.360 0.000 0.747 114 L CB -0.850 40.775 42.059 -0.724 0.000 0.896 114 L HN 0.352 nan 8.230 nan 0.000 0.432 115 A N -0.964 121.449 122.820 -0.677 0.000 1.902 115 A HA -0.277 4.049 4.320 0.011 0.000 0.217 115 A C 2.278 179.854 177.584 -0.014 0.000 1.181 115 A CA 1.698 53.566 52.037 -0.282 0.000 0.623 115 A CB -0.984 18.009 19.000 -0.011 0.000 0.818 115 A HN 0.522 nan 8.150 nan 0.000 0.443 116 H N -1.907 117.099 119.070 -0.106 0.000 2.353 116 H HA -0.231 4.331 4.556 0.010 0.000 0.300 116 H C 2.163 177.434 175.328 -0.095 0.000 1.090 116 H CA 2.157 58.162 56.048 -0.072 0.000 1.327 116 H CB -0.099 29.621 29.762 -0.069 0.000 1.383 116 H HN 0.731 nan 8.280 nan 0.000 0.508 117 H N -0.694 118.189 119.070 -0.312 0.000 2.363 117 H HA -0.078 4.485 4.556 0.011 0.000 0.301 117 H C 1.342 176.331 175.328 -0.565 0.000 1.074 117 H CA 1.939 57.657 56.048 -0.550 0.000 1.354 117 H CB -0.127 29.229 29.762 -0.676 0.000 1.397 117 H HN 0.228 nan 8.280 nan 0.000 0.516 118 F N -0.202 119.657 119.950 -0.152 0.000 2.721 118 F HA 0.256 4.790 4.527 0.010 0.000 0.301 118 F C 1.959 177.726 175.800 -0.056 0.000 1.096 118 F CA 0.562 58.495 58.000 -0.113 0.000 1.308 118 F CB 0.089 39.104 39.000 0.024 0.000 1.086 118 F HN 0.456 nan 8.300 nan 0.000 0.587 119 G N 1.871 110.721 108.800 0.083 0.000 2.634 119 G HA2 -0.475 3.491 3.960 0.011 0.000 0.309 119 G HA3 -0.475 3.491 3.960 0.011 0.000 0.309 119 G C 1.322 176.317 174.900 0.159 0.000 1.265 119 G CA 0.813 45.963 45.100 0.082 0.000 0.998 119 G HN 0.468 nan 8.290 nan 0.000 0.551 120 K N 0.785 121.252 120.400 0.111 0.000 2.360 120 K HA 0.055 4.381 4.320 0.011 0.000 0.201 120 K C 2.069 178.742 176.600 0.122 0.000 1.046 120 K CA 2.005 58.355 56.287 0.105 0.000 0.945 120 K CB -0.084 32.455 32.500 0.064 0.000 0.750 120 K HN 0.604 nan 8.250 nan 0.000 0.464 121 E N 0.335 120.626 120.200 0.151 0.000 2.268 121 E HA -0.138 4.219 4.350 0.011 0.000 0.195 121 E C -0.377 176.328 176.600 0.175 0.000 0.995 121 E CA 0.262 56.746 56.400 0.140 0.000 0.836 121 E CB 0.039 29.831 29.700 0.153 0.000 0.763 121 E HN 0.381 nan 8.360 nan 0.000 0.491 122 F N 2.593 122.582 119.950 0.065 0.000 2.573 122 F HA 0.108 4.642 4.527 0.011 0.000 0.349 122 F C 0.124 175.956 175.800 0.055 0.000 1.213 122 F CA -0.394 57.637 58.000 0.051 0.000 1.300 122 F CB -0.333 38.719 39.000 0.085 0.000 1.661 122 F HN -0.188 nan 8.300 nan 0.000 0.616 123 T N 1.765 116.264 114.554 -0.091 0.000 2.813 123 T HA 0.198 4.554 4.350 0.011 0.000 0.297 123 T C -1.589 173.006 174.700 -0.174 0.000 1.036 123 T CA -1.424 60.627 62.100 -0.081 0.000 1.044 123 T CB 1.074 69.914 68.868 -0.047 0.000 0.993 123 T HN 0.171 nan 8.240 nan 0.000 0.535 124 P HA -0.039 nan 4.420 nan 0.000 0.216 124 P C -1.453 175.783 177.300 -0.106 0.000 1.153 124 P CA 1.295 64.344 63.100 -0.085 0.000 0.858 124 P CB -1.139 30.544 31.700 -0.029 0.000 0.789 125 P HA -0.073 nan 4.420 nan 0.000 0.219 125 P C 1.520 178.760 177.300 -0.100 0.000 1.150 125 P CA 0.931 63.989 63.100 -0.071 0.000 0.814 125 P CB -0.384 31.288 31.700 -0.047 0.000 0.787 126 V N 0.096 119.909 119.914 -0.168 0.000 2.379 126 V HA -0.242 3.884 4.120 0.011 0.000 0.245 126 V C 2.745 178.689 176.094 -0.250 0.000 1.044 126 V CA 1.801 63.997 62.300 -0.173 0.000 1.036 126 V CB -1.224 30.468 31.823 -0.219 0.000 0.664 126 V HN 0.184 nan 8.190 nan 0.000 0.453 127 Q N 0.361 119.818 119.800 -0.571 0.000 2.061 127 Q HA -0.240 4.106 4.340 0.011 0.000 0.204 127 Q C 2.248 178.234 176.000 -0.023 0.000 0.984 127 Q CA 2.185 57.734 55.803 -0.423 0.000 0.846 127 Q CB -0.312 28.230 28.738 -0.327 0.000 0.902 127 Q HN 0.601 nan 8.270 nan 0.000 0.421 128 A N 0.823 123.616 122.820 -0.044 0.000 1.940 128 A HA -0.159 4.168 4.320 0.011 0.000 0.219 128 A C 2.285 179.882 177.584 0.022 0.000 1.176 128 A CA 1.861 53.902 52.037 0.007 0.000 0.631 128 A CB -0.983 18.010 19.000 -0.010 0.000 0.814 128 A HN 0.598 nan 8.150 nan 0.000 0.446 129 A N -1.686 121.136 122.820 0.002 0.000 1.873 129 A HA -0.055 4.272 4.320 0.011 0.000 0.215 129 A C 2.083 179.642 177.584 -0.043 0.000 1.186 129 A CA 1.467 53.481 52.037 -0.039 0.000 0.616 129 A CB -0.797 18.154 19.000 -0.081 0.000 0.823 129 A HN 0.563 nan 8.150 nan 0.000 0.442 130 Y N 0.468 120.798 120.300 0.049 0.000 2.274 130 Y HA -0.211 4.345 4.550 0.010 0.000 0.290 130 Y C 2.837 178.816 175.900 0.132 0.000 1.145 130 Y CA 1.768 59.952 58.100 0.141 0.000 1.203 130 Y CB -0.009 38.627 38.460 0.294 0.000 0.984 130 Y HN 0.355 nan 8.280 nan 0.000 0.533 131 Q N 0.351 120.287 119.800 0.228 0.000 2.119 131 Q HA -0.180 4.167 4.340 0.011 0.000 0.201 131 Q C 2.018 178.078 176.000 0.100 0.000 0.972 131 Q CA 1.228 57.129 55.803 0.163 0.000 0.847 131 Q CB -0.254 28.558 28.738 0.123 0.000 0.903 131 Q HN 0.528 nan 8.270 nan 0.000 0.433 132 K N 0.184 120.617 120.400 0.056 0.000 2.063 132 K HA -0.098 4.229 4.320 0.011 0.000 0.208 132 K C 2.215 178.819 176.600 0.007 0.000 1.048 132 K CA 1.245 57.545 56.287 0.021 0.000 0.928 132 K CB -0.112 32.384 32.500 -0.006 0.000 0.713 132 K HN 0.014 nan 8.250 nan 0.000 0.442 133 V N 1.526 121.433 119.914 -0.012 0.000 2.307 133 V HA -0.205 3.922 4.120 0.011 0.000 0.245 133 V C 2.444 178.569 176.094 0.051 0.000 1.045 133 V CA 1.806 64.078 62.300 -0.046 0.000 1.024 133 V CB -0.413 31.315 31.823 -0.157 0.000 0.651 133 V HN 0.227 nan 8.190 nan 0.000 0.449 134 V N -0.685 119.328 119.914 0.166 0.000 2.490 134 V HA -0.130 3.997 4.120 0.011 0.000 0.250 134 V C 2.434 178.590 176.094 0.104 0.000 1.061 134 V CA 1.889 64.314 62.300 0.208 0.000 1.064 134 V CB -1.355 30.600 31.823 0.220 0.000 0.670 134 V HN 0.377 nan 8.190 nan 0.000 0.461 135 A N 1.382 124.247 122.820 0.074 0.000 1.930 135 A HA 0.098 4.424 4.320 0.011 0.000 0.217 135 A C 2.398 179.992 177.584 0.016 0.000 1.175 135 A CA 1.810 53.874 52.037 0.045 0.000 0.627 135 A CB -1.458 17.567 19.000 0.042 0.000 0.815 135 A HN 0.692 nan 8.150 nan 0.000 0.443 136 G N -0.532 108.268 108.800 0.001 0.000 2.418 136 G HA2 -0.112 3.855 3.960 0.011 0.000 0.217 136 G HA3 -0.112 3.855 3.960 0.011 0.000 0.217 136 G C 1.501 176.369 174.900 -0.053 0.000 1.158 136 G CA 1.270 46.357 45.100 -0.022 0.000 0.771 136 G HN 0.309 nan 8.290 nan 0.000 0.545 137 V N 1.473 121.338 119.914 -0.082 0.000 2.358 137 V HA -0.086 4.040 4.120 0.011 0.000 0.246 137 V C 3.321 179.245 176.094 -0.284 0.000 1.047 137 V CA 1.918 64.083 62.300 -0.225 0.000 1.035 137 V CB -0.802 30.896 31.823 -0.208 0.000 0.658 137 V HN 0.473 nan 8.190 nan 0.000 0.452 138 A N 0.560 123.301 122.820 -0.131 0.000 1.883 138 A HA -0.260 4.066 4.320 0.011 0.000 0.217 138 A C 2.056 179.618 177.584 -0.037 0.000 1.186 138 A CA 2.247 54.242 52.037 -0.070 0.000 0.624 138 A CB -0.750 18.291 19.000 0.068 0.000 0.822 138 A HN 0.585 nan 8.150 nan 0.000 0.444 139 N N 0.445 119.137 118.700 -0.014 0.000 2.104 139 N HA -0.112 4.635 4.740 0.011 0.000 0.190 139 N C 1.843 177.370 175.510 0.028 0.000 1.024 139 N CA 1.683 54.747 53.050 0.023 0.000 0.853 139 N CB -0.638 37.863 38.487 0.023 0.000 1.008 139 N HN 0.482 nan 8.380 nan 0.000 0.424 140 A N 0.780 123.578 122.820 -0.036 0.000 1.902 140 A HA -0.031 4.295 4.320 0.011 0.000 0.217 140 A C 2.299 179.876 177.584 -0.012 0.000 1.181 140 A CA 0.902 52.935 52.037 -0.007 0.000 0.623 140 A CB -0.697 18.326 19.000 0.038 0.000 0.818 140 A HN 0.246 nan 8.150 nan 0.000 0.443 141 L N -1.137 119.943 121.223 -0.239 0.000 2.291 141 L HA -0.077 4.269 4.340 0.011 0.000 0.214 141 L C 2.672 179.572 176.870 0.050 0.000 1.120 141 L CA 0.736 55.366 54.840 -0.350 0.000 0.799 141 L CB -0.182 41.170 42.059 -1.178 0.000 0.925 141 L HN 0.447 nan 8.230 nan 0.000 0.446 142 A N -2.034 120.865 122.820 0.131 0.000 2.238 142 A HA -0.130 4.196 4.320 0.011 0.000 0.210 142 A C 2.068 179.835 177.584 0.304 0.000 1.179 142 A CA 0.188 52.333 52.037 0.180 0.000 0.827 142 A CB -0.634 18.392 19.000 0.045 0.000 0.856 142 A HN 0.427 nan 8.150 nan 0.000 0.488 143 H N 0.284 119.465 119.070 0.185 0.000 2.423 143 H HA 0.018 4.580 4.556 0.010 0.000 0.297 143 H C 0.665 176.111 175.328 0.196 0.000 1.075 143 H CA 1.245 57.383 56.048 0.151 0.000 1.342 143 H CB 0.248 30.069 29.762 0.099 0.000 1.395 143 H HN 0.183 nan 8.280 nan 0.000 0.530 144 K N 0.708 121.248 120.400 0.232 0.000 2.417 144 K HA 0.013 4.339 4.320 0.011 0.000 0.196 144 K C -0.429 176.298 176.600 0.212 0.000 1.023 144 K CA -0.219 56.148 56.287 0.133 0.000 1.122 144 K CB -0.280 32.302 32.500 0.136 0.000 0.850 144 K HN 0.210 nan 8.250 nan 0.000 0.521 145 Y N 1.682 122.053 120.300 0.119 0.000 2.480 145 Y HA -0.002 4.556 4.550 0.012 0.000 0.338 145 Y C 1.192 177.186 175.900 0.157 0.000 1.220 145 Y CA 0.230 58.410 58.100 0.135 0.000 1.430 145 Y CB 0.401 38.910 38.460 0.082 0.000 1.311 145 Y HN 0.294 nan 8.280 nan 0.000 0.575 146 H N 0.000 119.140 119.070 0.117 0.000 2.539 146 H HA 0.000 4.562 4.556 0.010 0.000 0.296 146 H CA 0.000 56.087 56.048 0.066 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