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 1nqp_1_B DATA FIRST_RESID 1 DATA SEQUENCE VHLTPEEKSA VTALWGKVNV DEVGGKALGR 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 0.000 176.131 176.094 0.061 0.000 1.182 1 V CA 0.000 62.321 62.300 0.035 0.000 1.235 1 V CB 0.000 31.823 31.823 0.000 0.000 1.184 2 H N 4.878 123.932 119.070 -0.026 0.000 2.459 2 H HA 0.838 10.581 4.556 8.645 0.000 0.332 2 H C -1.148 174.156 175.328 -0.040 0.000 1.094 2 H CA -0.362 55.668 56.048 -0.031 0.000 1.224 2 H CB 1.377 31.125 29.762 -0.023 0.000 1.449 2 H HN 0.617 nan 8.280 nan 0.000 0.484 3 L N 4.307 125.165 121.223 -0.609 0.000 2.362 3 L HA 0.371 9.898 4.340 8.645 0.000 0.271 3 L C 0.429 176.955 176.870 -0.575 0.000 1.002 3 L CA -1.114 53.457 54.840 -0.448 0.000 0.818 3 L CB 2.145 44.036 42.059 -0.279 0.000 1.298 3 L HN 0.765 nan 8.230 nan 0.000 0.420 4 T N -1.320 113.040 114.554 -0.323 0.000 2.813 4 T HA 0.175 9.712 4.350 8.645 0.000 0.297 4 T C -1.941 172.666 174.700 -0.154 0.000 1.036 4 T CA -1.262 60.721 62.100 -0.195 0.000 1.044 4 T CB 0.902 69.718 68.868 -0.087 0.000 0.993 4 T HN 0.343 nan 8.240 nan 0.000 0.535 5 P HA -0.080 nan 4.420 nan 0.000 0.216 5 P C 1.513 178.771 177.300 -0.070 0.000 1.150 5 P CA 1.066 64.122 63.100 -0.072 0.000 0.837 5 P CB 0.074 31.750 31.700 -0.040 0.000 0.786 6 E N 0.006 120.169 120.200 -0.061 0.000 2.077 6 E HA -0.220 9.317 4.350 8.645 0.000 0.193 6 E C 1.821 178.379 176.600 -0.070 0.000 0.989 6 E CA 1.122 57.490 56.400 -0.054 0.000 0.800 6 E CB -0.191 29.484 29.700 -0.042 0.000 0.746 6 E HN 0.281 nan 8.360 nan 0.000 0.452 7 E N -0.139 120.005 120.200 -0.093 0.000 2.051 7 E HA -0.217 9.321 4.350 8.645 0.000 0.192 7 E C 2.394 178.911 176.600 -0.139 0.000 0.991 7 E CA 1.596 57.926 56.400 -0.117 0.000 0.799 7 E CB -0.165 29.451 29.700 -0.139 0.000 0.748 7 E HN 0.238 nan 8.360 nan 0.000 0.449 8 K N 0.948 121.262 120.400 -0.144 0.000 2.057 8 K HA -0.147 9.360 4.320 8.645 0.000 0.207 8 K C 2.055 178.594 176.600 -0.101 0.000 1.049 8 K CA 1.703 57.904 56.287 -0.142 0.000 0.931 8 K CB -1.222 31.197 32.500 -0.134 0.000 0.714 8 K HN 0.086 nan 8.250 nan 0.000 0.440 9 S N -0.073 115.582 115.700 -0.074 0.000 2.356 9 S HA -0.026 9.631 4.470 8.645 0.000 0.223 9 S C 2.391 176.972 174.600 -0.032 0.000 1.032 9 S CA 1.642 59.814 58.200 -0.046 0.000 1.005 9 S CB -0.524 62.654 63.200 -0.037 0.000 0.867 9 S HN 0.794 nan 8.310 nan 0.000 0.449 10 A N 0.571 123.367 122.820 -0.039 0.000 1.930 10 A HA 0.039 9.546 4.320 8.645 0.000 0.217 10 A C 2.327 179.923 177.584 0.019 0.000 1.175 10 A CA 1.609 53.638 52.037 -0.013 0.000 0.627 10 A CB -0.884 18.101 19.000 -0.024 0.000 0.815 10 A HN 0.452 nan 8.150 nan 0.000 0.443 11 V N -0.357 119.522 119.914 -0.058 0.000 2.307 11 V HA -0.204 9.103 4.120 8.645 0.000 0.245 11 V C 2.747 178.878 176.094 0.062 0.000 1.045 11 V CA 2.460 64.690 62.300 -0.117 0.000 1.024 11 V CB -1.152 30.414 31.823 -0.428 0.000 0.651 11 V HN 0.594 nan 8.190 nan 0.000 0.449 12 T N 0.394 114.955 114.554 0.011 0.000 2.746 12 T HA -0.133 9.404 4.350 8.645 0.000 0.267 12 T C 2.057 176.828 174.700 0.119 0.000 1.039 12 T CA 1.516 63.660 62.100 0.073 0.000 1.142 12 T CB -0.412 68.463 68.868 0.012 0.000 0.866 12 T HN 0.555 nan 8.240 nan 0.000 0.444 13 A N 1.028 123.888 122.820 0.066 0.000 1.902 13 A HA -0.008 9.499 4.320 8.645 0.000 0.217 13 A C 2.248 179.841 177.584 0.014 0.000 1.181 13 A CA 1.283 53.341 52.037 0.034 0.000 0.623 13 A CB -0.768 18.238 19.000 0.009 0.000 0.818 13 A HN 0.424 nan 8.150 nan 0.000 0.443 14 L N -1.555 119.705 121.223 0.061 0.000 2.072 14 L HA -0.073 9.455 4.340 8.645 0.000 0.205 14 L C 2.322 179.168 176.870 -0.040 0.000 1.079 14 L CA 1.518 56.316 54.840 -0.071 0.000 0.752 14 L CB -0.409 41.725 42.059 0.124 0.000 0.906 14 L HN 0.679 nan 8.230 nan 0.000 0.436 15 W N 0.363 121.688 121.300 0.042 0.000 2.350 15 W HA -0.155 9.690 4.660 8.641 0.000 0.289 15 W C 1.910 178.441 176.519 0.020 0.000 1.215 15 W CA 1.300 58.692 57.345 0.077 0.000 1.236 15 W CB -0.292 29.258 29.460 0.150 0.000 1.130 15 W HN 0.393 nan 8.180 nan 0.000 0.541 16 G N 0.541 109.416 108.800 0.126 0.000 2.448 16 G HA2 -0.271 8.876 3.960 8.645 0.000 0.219 16 G HA3 -0.271 8.876 3.960 8.645 0.000 0.219 16 G C 1.461 176.336 174.900 -0.042 0.000 1.127 16 G CA 0.635 45.760 45.100 0.043 0.000 0.766 16 G HN 0.252 nan 8.290 nan 0.000 0.552 17 K N -0.139 120.194 120.400 -0.111 0.000 2.404 17 K HA 0.215 9.722 4.320 8.645 0.000 0.194 17 K C 0.219 176.867 176.600 0.081 0.000 1.023 17 K CA -0.359 55.891 56.287 -0.061 0.000 1.094 17 K CB 0.803 33.191 32.500 -0.187 0.000 0.841 17 K HN 0.112 nan 8.250 nan 0.000 0.523 18 V N 3.148 123.020 119.914 -0.071 0.000 2.585 18 V HA -0.054 9.254 4.120 8.645 0.000 0.296 18 V C 0.420 176.414 176.094 -0.167 0.000 1.035 18 V CA -0.451 61.761 62.300 -0.148 0.000 1.084 18 V CB 0.594 31.998 31.823 -0.698 0.000 0.953 18 V HN 0.297 nan 8.190 nan 0.000 0.483 19 N N 4.570 123.197 118.700 -0.122 0.000 2.402 19 N HA 0.021 9.948 4.740 8.645 0.000 0.259 19 N C 0.992 176.424 175.510 -0.130 0.000 1.167 19 N CA 0.012 53.010 53.050 -0.087 0.000 0.949 19 N CB 1.575 40.040 38.487 -0.037 0.000 1.212 19 N HN 0.584 nan 8.380 nan 0.000 0.493 20 V N 0.671 120.518 119.914 -0.111 0.000 2.720 20 V HA -0.096 9.211 4.120 8.645 0.000 0.256 20 V C 0.967 177.035 176.094 -0.044 0.000 1.082 20 V CA 1.469 63.717 62.300 -0.086 0.000 1.101 20 V CB -0.178 31.624 31.823 -0.035 0.000 0.693 20 V HN 0.411 nan 8.190 nan 0.000 0.479 21 D N -0.229 120.150 120.400 -0.035 0.000 2.348 21 D HA 0.041 9.868 4.640 8.645 0.000 0.211 21 D C 1.955 178.244 176.300 -0.018 0.000 0.998 21 D CA 0.723 54.713 54.000 -0.017 0.000 0.873 21 D CB 0.405 41.199 40.800 -0.010 0.000 0.925 21 D HN 0.581 nan 8.370 nan 0.000 0.524 22 E N -0.201 119.978 120.200 -0.034 0.000 2.399 22 E HA 0.059 9.596 4.350 8.645 0.000 0.206 22 E C 2.307 178.878 176.600 -0.047 0.000 0.812 22 E CA 0.085 56.471 56.400 -0.023 0.000 1.138 22 E CB 0.334 30.033 29.700 -0.001 0.000 1.140 22 E HN -0.005 nan 8.360 nan 0.000 0.536 23 V N 1.580 121.417 119.914 -0.128 0.000 2.332 23 V HA -0.216 9.092 4.120 8.645 0.000 0.248 23 V C 2.380 178.389 176.094 -0.142 0.000 1.055 23 V CA 2.346 64.502 62.300 -0.240 0.000 1.038 23 V CB -1.022 30.541 31.823 -0.433 0.000 0.651 23 V HN 0.335 nan 8.190 nan 0.000 0.450 24 G N -0.212 108.542 108.800 -0.076 0.000 2.422 24 G HA2 -0.138 9.009 3.960 8.645 0.000 0.218 24 G HA3 -0.138 9.009 3.960 8.645 0.000 0.218 24 G C 1.601 176.508 174.900 0.012 0.000 1.146 24 G CA 0.892 45.991 45.100 -0.001 0.000 0.769 24 G HN 0.597 nan 8.290 nan 0.000 0.547 25 G N 0.591 109.395 108.800 0.007 0.000 2.408 25 G HA2 -0.121 9.026 3.960 8.645 0.000 0.217 25 G HA3 -0.121 9.026 3.960 8.645 0.000 0.217 25 G C 1.806 176.710 174.900 0.008 0.000 1.150 25 G CA 0.965 46.078 45.100 0.021 0.000 0.776 25 G HN 0.474 nan 8.290 nan 0.000 0.542 26 K N 0.475 120.874 120.400 -0.002 0.000 2.155 26 K HA 0.158 9.666 4.320 8.645 0.000 0.203 26 K C 2.894 179.488 176.600 -0.010 0.000 1.052 26 K CA 0.781 57.071 56.287 0.006 0.000 0.948 26 K CB -0.089 32.441 32.500 0.049 0.000 0.728 26 K HN 0.264 nan 8.250 nan 0.000 0.448 27 A N 1.458 124.263 122.820 -0.024 0.000 1.855 27 A HA -0.133 9.374 4.320 8.645 0.000 0.215 27 A C 2.100 179.691 177.584 0.012 0.000 1.191 27 A CA 1.033 53.059 52.037 -0.018 0.000 0.613 27 A CB -0.540 18.442 19.000 -0.031 0.000 0.829 27 A HN 0.214 nan 8.150 nan 0.000 0.442 28 L N 0.251 121.486 121.223 0.020 0.000 2.046 28 L HA -0.012 9.516 4.340 8.645 0.000 0.208 28 L C 2.396 179.237 176.870 -0.048 0.000 1.077 28 L CA 2.393 57.233 54.840 0.000 0.000 0.747 28 L CB -1.120 40.941 42.059 0.003 0.000 0.896 28 L HN 0.310 nan 8.230 nan 0.000 0.432 29 G N -0.792 107.987 108.800 -0.035 0.000 2.446 29 G HA2 -0.287 8.860 3.960 8.645 0.000 0.217 29 G HA3 -0.287 8.860 3.960 8.645 0.000 0.217 29 G C 1.774 176.642 174.900 -0.054 0.000 1.168 29 G CA 0.858 45.932 45.100 -0.044 0.000 0.771 29 G HN 0.402 nan 8.290 nan 0.000 0.551 30 R N -0.597 119.876 120.500 -0.045 0.000 2.115 30 R HA 0.052 9.579 4.340 8.645 0.000 0.230 30 R C 2.486 178.744 176.300 -0.070 0.000 1.111 30 R CA 0.894 56.953 56.100 -0.069 0.000 0.976 30 R CB -0.399 29.862 30.300 -0.065 0.000 0.870 30 R HN 0.391 nan 8.270 nan 0.000 0.445 31 L N 1.033 122.253 121.223 -0.005 0.000 2.017 31 L HA -0.154 9.373 4.340 8.645 0.000 0.208 31 L C 1.869 178.728 176.870 -0.019 0.000 1.073 31 L CA 1.697 56.583 54.840 0.076 0.000 0.745 31 L CB -0.258 41.860 42.059 0.098 0.000 0.894 31 L HN 0.117 nan 8.230 nan 0.000 0.432 32 L N -1.617 119.568 121.223 -0.065 0.000 2.191 32 L HA -0.172 9.356 4.340 8.645 0.000 0.212 32 L C 2.284 179.089 176.870 -0.108 0.000 1.103 32 L CA 0.718 55.506 54.840 -0.086 0.000 0.769 32 L CB -0.566 41.435 42.059 -0.097 0.000 0.908 32 L HN 0.167 nan 8.230 nan 0.000 0.438 33 V N -1.306 118.535 119.914 -0.122 0.000 2.379 33 V HA -0.124 9.184 4.120 8.645 0.000 0.243 33 V C 2.232 178.197 176.094 -0.215 0.000 1.035 33 V CA 0.986 63.206 62.300 -0.134 0.000 1.035 33 V CB 0.332 32.087 31.823 -0.113 0.000 0.673 33 V HN 0.146 nan 8.190 nan 0.000 0.457 34 V N -1.338 118.374 119.914 -0.336 0.000 2.719 34 V HA -0.074 9.233 4.120 8.645 0.000 0.252 34 V C 0.645 176.235 176.094 -0.839 0.000 1.065 34 V CA 1.217 63.154 62.300 -0.605 0.000 1.086 34 V CB -0.541 30.791 31.823 -0.818 0.000 0.700 34 V HN 0.619 nan 8.190 nan 0.000 0.467 35 Y N 0.221 120.299 120.300 -0.370 0.000 2.658 35 Y HA 0.371 9.954 4.550 8.389 0.000 0.362 35 Y C -1.495 173.883 175.900 -0.869 0.000 1.017 35 Y CA -3.084 54.483 58.100 -0.888 0.000 1.134 35 Y CB 0.348 38.192 38.460 -1.027 0.000 1.144 35 Y HN 0.096 nan 8.280 nan 0.000 0.655 36 P HA -0.243 nan 4.420 nan 0.000 0.217 36 P C 1.221 178.516 177.300 -0.009 0.000 1.148 36 P CA 2.031 65.066 63.100 -0.108 0.000 0.834 36 P CB -0.013 31.699 31.700 0.020 0.000 0.783 37 W N 1.325 122.708 121.300 0.139 0.000 2.421 37 W HA -0.102 4.729 4.660 0.285 0.000 0.270 37 W C 1.754 178.384 176.519 0.185 0.000 1.233 37 W CA 1.682 59.100 57.345 0.122 0.000 1.226 37 W CB -2.523 27.001 29.460 0.106 0.000 1.121 37 W HN -0.025 nan 8.180 nan 0.000 0.579 38 T N -1.560 112.914 114.554 -0.134 0.000 2.977 38 T HA -0.201 9.336 4.350 8.645 0.000 0.271 38 T C 1.543 176.458 174.700 0.359 0.000 1.105 38 T CA 1.581 63.806 62.100 0.207 0.000 1.116 38 T CB -0.578 68.319 68.868 0.048 0.000 0.878 38 T HN 0.481 nan 8.240 nan 0.000 0.509 39 Q N 0.491 120.408 119.800 0.195 0.000 2.291 39 Q HA -0.028 9.499 4.340 8.645 0.000 0.206 39 Q C 2.454 178.551 176.000 0.161 0.000 0.976 39 Q CA 0.980 56.901 55.803 0.197 0.000 0.875 39 Q CB -0.252 28.545 28.738 0.098 0.000 0.927 39 Q HN 0.580 nan 8.270 nan 0.000 0.450 40 R N 0.055 120.601 120.500 0.078 0.000 2.159 40 R HA -0.146 9.381 4.340 8.645 0.000 0.237 40 R C 1.166 177.316 176.300 -0.251 0.000 1.131 40 R CA 1.169 57.202 56.100 -0.113 0.000 0.982 40 R CB -0.026 30.136 30.300 -0.231 0.000 0.868 40 R HN 0.192 nan 8.270 nan 0.000 0.453 41 F N -1.134 118.748 119.950 -0.113 0.000 2.780 41 F HA 0.075 9.776 4.527 8.623 0.000 0.299 41 F C 0.387 175.730 175.800 -0.761 0.000 1.146 41 F CA 0.502 58.252 58.000 -0.416 0.000 1.428 41 F CB 0.394 39.066 39.000 -0.546 0.000 1.115 41 F HN -0.067 nan 8.300 nan 0.000 0.583 42 F N -0.266 119.634 119.950 -0.083 0.000 2.841 42 F HA 0.177 9.883 4.527 8.632 0.000 0.358 42 F C 1.540 177.274 175.800 -0.109 0.000 1.261 42 F CA -0.771 57.030 58.000 -0.332 0.000 1.233 42 F CB -0.601 37.972 39.000 -0.711 0.000 1.008 42 F HN 0.020 nan 8.300 nan 0.000 0.507 43 E N -0.556 119.690 120.200 0.076 0.000 2.333 43 E HA -0.173 9.365 4.350 8.645 0.000 0.198 43 E C 1.661 178.356 176.600 0.157 0.000 1.007 43 E CA 1.446 57.904 56.400 0.098 0.000 0.845 43 E CB -0.205 29.516 29.700 0.036 0.000 0.766 43 E HN 0.397 nan 8.360 nan 0.000 0.507 44 S N -0.384 115.454 115.700 0.230 0.000 2.593 44 S HA 0.055 9.713 4.470 8.645 0.000 0.217 44 S C 1.114 175.936 174.600 0.370 0.000 0.966 44 S CA -0.413 57.941 58.200 0.256 0.000 0.914 44 S CB -0.287 63.050 63.200 0.229 0.000 0.776 44 S HN 0.146 nan 8.310 nan 0.000 0.523 45 F N 2.890 122.902 119.950 0.103 0.000 2.811 45 F HA 0.391 10.111 4.527 8.655 0.000 0.301 45 F C 1.944 177.777 175.800 0.055 0.000 1.151 45 F CA -0.299 57.753 58.000 0.086 0.000 1.412 45 F CB -0.600 38.464 39.000 0.106 0.000 1.113 45 F HN 0.495 nan 8.300 nan 0.000 0.579 46 G N 0.014 108.941 108.800 0.211 0.000 2.520 46 G HA2 -0.288 8.859 3.960 8.645 0.000 0.248 46 G HA3 -0.288 8.859 3.960 8.645 0.000 0.248 46 G C -0.557 174.407 174.900 0.108 0.000 1.161 46 G CA -0.202 44.970 45.100 0.121 0.000 0.946 46 G HN 0.196 nan 8.290 nan 0.000 0.565 47 D N 1.495 121.942 120.400 0.077 0.000 2.346 47 D HA 0.457 10.284 4.640 8.645 0.000 0.260 47 D C 1.116 177.455 176.300 0.064 0.000 1.252 47 D CA 0.201 54.237 54.000 0.060 0.000 0.895 47 D CB 0.045 40.869 40.800 0.039 0.000 1.097 47 D HN 0.471 nan 8.370 nan 0.000 0.489 48 L N 2.943 124.202 121.223 0.059 0.000 3.358 48 L HA 0.076 9.603 4.340 8.645 0.000 0.301 48 L C 1.829 178.716 176.870 0.030 0.000 1.276 48 L CA -0.180 54.689 54.840 0.047 0.000 1.028 48 L CB 0.249 42.343 42.059 0.059 0.000 1.421 48 L HN 0.324 nan 8.230 nan 0.000 0.604 49 S N -1.111 114.605 115.700 0.027 0.000 2.423 49 S HA -0.042 9.615 4.470 8.645 0.000 0.231 49 S C 1.024 175.630 174.600 0.010 0.000 1.014 49 S CA 0.975 59.187 58.200 0.019 0.000 0.965 49 S CB -0.411 62.800 63.200 0.019 0.000 0.785 49 S HN 0.515 nan 8.310 nan 0.000 0.495 50 T N -3.631 110.926 114.554 0.005 0.000 2.864 50 T HA 0.585 10.122 4.350 8.645 0.000 0.299 50 T C -2.806 171.888 174.700 -0.011 0.000 1.166 50 T CA -1.731 60.367 62.100 -0.004 0.000 1.007 50 T CB 1.447 70.313 68.868 -0.003 0.000 1.219 50 T HN -0.239 nan 8.240 nan 0.000 0.506 51 P HA -0.052 nan 4.420 nan 0.000 0.215 51 P C 0.973 178.261 177.300 -0.020 0.000 1.157 51 P CA 1.096 64.179 63.100 -0.028 0.000 0.868 51 P CB -0.016 31.662 31.700 -0.037 0.000 0.788 52 D N -0.830 119.560 120.400 -0.015 0.000 2.123 52 D HA -0.141 9.686 4.640 8.645 0.000 0.196 52 D C 1.983 178.280 176.300 -0.005 0.000 0.992 52 D CA 1.622 55.616 54.000 -0.011 0.000 0.833 52 D CB -0.806 39.988 40.800 -0.010 0.000 0.954 52 D HN 0.057 nan 8.370 nan 0.000 0.455 53 A N 0.512 123.332 122.820 -0.000 0.000 1.902 53 A HA -0.130 9.377 4.320 8.645 0.000 0.217 53 A C 2.545 180.138 177.584 0.014 0.000 1.181 53 A CA 1.222 53.264 52.037 0.008 0.000 0.623 53 A CB -0.697 18.311 19.000 0.013 0.000 0.818 53 A HN 0.145 nan 8.150 nan 0.000 0.443 54 V N 0.150 120.068 119.914 0.008 0.000 2.237 54 V HA -0.286 9.021 4.120 8.645 0.000 0.245 54 V C 2.678 178.776 176.094 0.008 0.000 1.046 54 V CA 2.076 64.381 62.300 0.009 0.000 1.007 54 V CB -0.696 31.119 31.823 -0.012 0.000 0.638 54 V HN 0.515 nan 8.190 nan 0.000 0.445 55 M N 0.617 120.215 119.600 -0.003 0.000 2.213 55 M HA -0.048 9.619 4.480 8.645 0.000 0.263 55 M C 2.088 178.390 176.300 0.003 0.000 1.062 55 M CA 1.938 57.236 55.300 -0.003 0.000 1.105 55 M CB -1.705 30.889 32.600 -0.010 0.000 1.385 55 M HN 0.448 nan 8.290 nan 0.000 0.417 56 G N -0.017 108.785 108.800 0.003 0.000 3.042 56 G HA2 -0.071 9.076 3.960 8.645 0.000 0.212 56 G HA3 -0.071 9.076 3.960 8.645 0.000 0.212 56 G C 0.608 175.513 174.900 0.008 0.000 1.166 56 G CA -0.272 44.830 45.100 0.003 0.000 0.767 56 G HN 0.388 nan 8.290 nan 0.000 0.546 57 N N 1.638 120.349 118.700 0.019 0.000 2.452 57 N HA 0.070 9.997 4.740 8.645 0.000 0.266 57 N C -0.915 174.603 175.510 0.013 0.000 1.209 57 N CA -1.428 51.637 53.050 0.025 0.000 0.929 57 N CB 2.062 40.585 38.487 0.060 0.000 1.063 57 N HN -0.003 nan 8.380 nan 0.000 0.472 58 P HA -0.154 nan 4.420 nan 0.000 0.216 58 P C 0.637 177.902 177.300 -0.058 0.000 1.150 58 P CA 1.421 64.505 63.100 -0.027 0.000 0.837 58 P CB 0.439 32.119 31.700 -0.035 0.000 0.786 59 K N -0.366 119.957 120.400 -0.129 0.000 2.148 59 K HA -0.027 9.480 4.320 8.645 0.000 0.204 59 K C 2.157 178.685 176.600 -0.120 0.000 1.050 59 K CA 0.883 56.964 56.287 -0.344 0.000 0.942 59 K CB -0.501 31.525 32.500 -0.791 0.000 0.724 59 K HN 0.018 nan 8.250 nan 0.000 0.446 60 V N 1.893 121.878 119.914 0.119 0.000 2.358 60 V HA -0.237 9.070 4.120 8.645 0.000 0.246 60 V C 2.062 178.246 176.094 0.150 0.000 1.047 60 V CA 1.677 64.119 62.300 0.237 0.000 1.035 60 V CB -0.326 31.575 31.823 0.130 0.000 0.658 60 V HN 0.277 nan 8.190 nan 0.000 0.452 61 K N 0.224 120.669 120.400 0.075 0.000 2.025 61 K HA -0.105 9.403 4.320 8.645 0.000 0.207 61 K C 2.347 178.984 176.600 0.062 0.000 1.049 61 K CA 1.439 57.757 56.287 0.052 0.000 0.933 61 K CB -0.437 32.077 32.500 0.023 0.000 0.714 61 K HN 0.454 nan 8.250 nan 0.000 0.438 62 A N 1.029 123.882 122.820 0.055 0.000 1.883 62 A HA -0.243 9.265 4.320 8.645 0.000 0.217 62 A C 1.985 179.642 177.584 0.121 0.000 1.186 62 A CA 1.935 54.007 52.037 0.057 0.000 0.624 62 A CB -0.797 18.211 19.000 0.015 0.000 0.822 62 A HN 0.362 nan 8.150 nan 0.000 0.444 63 H N -0.518 118.618 119.070 0.110 0.000 2.389 63 H HA 0.034 9.775 4.556 8.643 0.000 0.299 63 H C 2.166 177.603 175.328 0.181 0.000 1.081 63 H CA 1.551 57.728 56.048 0.215 0.000 1.345 63 H CB -0.541 29.492 29.762 0.453 0.000 1.393 63 H HN 0.357 nan 8.280 nan 0.000 0.520 64 G N 0.254 109.123 108.800 0.114 0.000 2.462 64 G HA2 -0.318 8.829 3.960 8.645 0.000 0.220 64 G HA3 -0.318 8.829 3.960 8.645 0.000 0.220 64 G C 1.697 176.616 174.900 0.032 0.000 1.121 64 G CA 0.838 45.970 45.100 0.054 0.000 0.758 64 G HN 0.439 nan 8.290 nan 0.000 0.559 65 K N 0.469 120.886 120.400 0.029 0.000 2.097 65 K HA -0.026 9.481 4.320 8.645 0.000 0.205 65 K C 2.419 179.041 176.600 0.037 0.000 1.050 65 K CA 1.131 57.439 56.287 0.035 0.000 0.938 65 K CB -0.127 32.392 32.500 0.032 0.000 0.718 65 K HN 0.213 nan 8.250 nan 0.000 0.442 66 K N 0.107 120.498 120.400 -0.016 0.000 2.057 66 K HA -0.082 9.425 4.320 8.645 0.000 0.206 66 K C 1.982 178.584 176.600 0.003 0.000 1.050 66 K CA 1.305 57.576 56.287 -0.026 0.000 0.935 66 K CB 0.008 32.453 32.500 -0.092 0.000 0.715 66 K HN -0.022 nan 8.250 nan 0.000 0.439 67 V N 1.698 121.598 119.914 -0.023 0.000 2.295 67 V HA -0.241 9.066 4.120 8.645 0.000 0.246 67 V C 2.203 178.488 176.094 0.317 0.000 1.049 67 V CA 1.459 63.833 62.300 0.123 0.000 1.024 67 V CB -0.401 31.521 31.823 0.166 0.000 0.648 67 V HN 0.239 nan 8.190 nan 0.000 0.447 68 L N 1.249 122.647 121.223 0.292 0.000 2.083 68 L HA -0.032 9.496 4.340 8.645 0.000 0.209 68 L C 2.350 179.472 176.870 0.420 0.000 1.083 68 L CA 2.254 57.337 54.840 0.405 0.000 0.752 68 L CB -1.139 41.049 42.059 0.214 0.000 0.899 68 L HN 0.296 nan 8.230 nan 0.000 0.433 69 G N -1.266 107.682 108.800 0.247 0.000 2.422 69 G HA2 -0.254 8.894 3.960 8.645 0.000 0.218 69 G HA3 -0.254 8.894 3.960 8.645 0.000 0.218 69 G C 1.599 176.596 174.900 0.161 0.000 1.146 69 G CA 0.722 45.938 45.100 0.194 0.000 0.769 69 G HN 0.595 nan 8.290 nan 0.000 0.547 70 A N 0.254 123.149 122.820 0.126 0.000 1.930 70 A HA 0.179 9.686 4.320 8.645 0.000 0.217 70 A C 2.135 179.779 177.584 0.099 0.000 1.175 70 A CA 1.149 53.197 52.037 0.019 0.000 0.627 70 A CB -0.476 18.524 19.000 -0.000 0.000 0.815 70 A HN 0.278 nan 8.150 nan 0.000 0.443 71 F N 0.824 120.901 119.950 0.212 0.000 2.186 71 F HA -0.125 9.586 4.527 8.639 0.000 0.299 71 F C 2.806 178.589 175.800 -0.028 0.000 1.090 71 F CA 1.616 59.702 58.000 0.144 0.000 1.307 71 F CB -0.357 38.754 39.000 0.185 0.000 1.019 71 F HN 0.144 nan 8.300 nan 0.000 0.489 72 S N -0.153 115.704 115.700 0.262 0.000 2.356 72 S HA -0.200 9.458 4.470 8.645 0.000 0.223 72 S C 1.573 176.188 174.600 0.024 0.000 1.032 72 S CA 1.596 59.859 58.200 0.105 0.000 1.005 72 S CB -0.409 63.013 63.200 0.369 0.000 0.867 72 S HN 0.341 nan 8.310 nan 0.000 0.449 73 D N 1.119 121.556 120.400 0.062 0.000 2.178 73 D HA -0.005 9.822 4.640 8.645 0.000 0.201 73 D C 2.084 178.435 176.300 0.085 0.000 0.980 73 D CA 1.057 55.088 54.000 0.052 0.000 0.842 73 D CB -0.783 39.991 40.800 -0.043 0.000 0.948 73 D HN 0.465 nan 8.370 nan 0.000 0.472 74 G N 0.732 109.585 108.800 0.088 0.000 2.402 74 G HA2 -0.182 8.965 3.960 8.645 0.000 0.216 74 G HA3 -0.182 8.965 3.960 8.645 0.000 0.216 74 G C 1.719 176.654 174.900 0.058 0.000 1.162 74 G CA 0.150 45.371 45.100 0.201 0.000 0.777 74 G HN 0.261 nan 8.290 nan 0.000 0.539 75 L N 0.592 121.773 121.223 -0.070 0.000 2.187 75 L HA -0.067 9.460 4.340 8.645 0.000 0.213 75 L C 3.047 179.818 176.870 -0.165 0.000 1.100 75 L CA 0.978 55.709 54.840 -0.181 0.000 0.765 75 L CB -0.179 41.660 42.059 -0.367 0.000 0.904 75 L HN 0.328 nan 8.230 nan 0.000 0.437 76 A N -2.462 120.256 122.820 -0.170 0.000 2.275 76 A HA 0.021 9.528 4.320 8.645 0.000 0.212 76 A C 0.849 178.085 177.584 -0.580 0.000 1.201 76 A CA 0.231 52.071 52.037 -0.328 0.000 0.843 76 A CB -0.159 18.634 19.000 -0.344 0.000 0.873 76 A HN 0.424 nan 8.150 nan 0.000 0.492 77 H N -0.537 118.508 119.070 -0.041 0.000 2.790 77 H HA 0.248 9.991 4.556 8.645 0.000 0.232 77 H C 0.678 176.004 175.328 -0.004 0.000 1.313 77 H CA -0.295 55.737 56.048 -0.027 0.000 1.011 77 H CB 0.026 29.763 29.762 -0.041 0.000 2.105 77 H HN 0.289 nan 8.280 nan 0.000 0.580 78 L N 0.576 121.820 121.223 0.035 0.000 2.261 78 L HA -0.177 9.350 4.340 8.645 0.000 0.216 78 L C 1.679 178.575 176.870 0.044 0.000 1.114 78 L CA 1.534 56.391 54.840 0.028 0.000 0.777 78 L CB -0.043 42.000 42.059 -0.027 0.000 0.910 78 L HN 0.286 nan 8.230 nan 0.000 0.440 79 D N -2.453 117.976 120.400 0.049 0.000 2.339 79 D HA -0.089 9.739 4.640 8.645 0.000 0.217 79 D C 0.781 177.107 176.300 0.045 0.000 1.050 79 D CA 0.205 54.233 54.000 0.047 0.000 0.856 79 D CB -0.213 40.612 40.800 0.043 0.000 0.922 79 D HN 0.148 nan 8.370 nan 0.000 0.518 80 N N -0.033 118.706 118.700 0.064 0.000 2.595 80 N HA 0.148 10.075 4.740 8.645 0.000 0.291 80 N C 0.583 176.123 175.510 0.049 0.000 1.706 80 N CA -0.152 52.921 53.050 0.038 0.000 0.867 80 N CB -0.062 38.443 38.487 0.030 0.000 1.414 80 N HN -0.015 nan 8.380 nan 0.000 0.492 81 L N 0.104 121.375 121.223 0.080 0.000 2.083 81 L HA -0.064 9.463 4.340 8.645 0.000 0.209 81 L C 1.958 178.912 176.870 0.141 0.000 1.083 81 L CA 1.074 56.015 54.840 0.167 0.000 0.752 81 L CB -0.115 42.000 42.059 0.093 0.000 0.899 81 L HN 0.245 nan 8.230 nan 0.000 0.433 82 K N -0.116 120.285 120.400 0.002 0.000 2.211 82 K HA -0.093 9.415 4.320 8.645 0.000 0.203 82 K C 2.089 178.636 176.600 -0.089 0.000 1.050 82 K CA 1.133 57.363 56.287 -0.095 0.000 0.945 82 K CB -0.283 32.067 32.500 -0.250 0.000 0.732 82 K HN 0.410 nan 8.250 nan 0.000 0.451 83 G N 0.387 109.147 108.800 -0.067 0.000 2.395 83 G HA2 -0.165 8.982 3.960 8.645 0.000 0.214 83 G HA3 -0.165 8.982 3.960 8.645 0.000 0.214 83 G C 1.469 176.306 174.900 -0.104 0.000 1.177 83 G CA 0.739 45.788 45.100 -0.084 0.000 0.794 83 G HN 0.155 nan 8.290 nan 0.000 0.532 84 T N 1.015 115.497 114.554 -0.120 0.000 2.720 84 T HA -0.080 9.457 4.350 8.645 0.000 0.268 84 T C 1.617 176.106 174.700 -0.352 0.000 1.037 84 T CA 0.893 62.829 62.100 -0.273 0.000 1.144 84 T CB -0.291 68.386 68.868 -0.318 0.000 0.864 84 T HN 0.223 nan 8.240 nan 0.000 0.444 85 F N 0.709 120.566 119.950 -0.155 0.000 2.660 85 F HA 0.482 10.198 4.527 8.649 0.000 0.302 85 F C 2.007 177.722 175.800 -0.141 0.000 1.103 85 F CA -0.535 57.366 58.000 -0.166 0.000 1.340 85 F CB -0.393 38.481 39.000 -0.210 0.000 1.048 85 F HN 0.086 nan 8.300 nan 0.000 0.551 86 A N 0.031 122.848 122.820 -0.004 0.000 1.892 86 A HA -0.216 9.292 4.320 8.645 0.000 0.218 86 A C 2.330 179.907 177.584 -0.013 0.000 1.188 86 A CA 2.598 54.626 52.037 -0.015 0.000 0.631 86 A CB -1.127 17.849 19.000 -0.041 0.000 0.822 86 A HN 0.311 nan 8.150 nan 0.000 0.447 87 T N 0.370 114.904 114.554 -0.034 0.000 2.746 87 T HA -0.059 9.478 4.350 8.645 0.000 0.267 87 T C 1.801 176.508 174.700 0.011 0.000 1.039 87 T CA 1.421 63.507 62.100 -0.023 0.000 1.142 87 T CB -0.365 68.478 68.868 -0.042 0.000 0.866 87 T HN 0.355 nan 8.240 nan 0.000 0.444 88 L N 0.795 122.035 121.223 0.029 0.000 2.141 88 L HA -0.076 9.452 4.340 8.645 0.000 0.209 88 L C 2.856 179.811 176.870 0.140 0.000 1.094 88 L CA 0.878 55.793 54.840 0.125 0.000 0.763 88 L CB -0.529 41.601 42.059 0.118 0.000 0.908 88 L HN 0.285 nan 8.230 nan 0.000 0.437 89 S N -0.105 115.608 115.700 0.022 0.000 2.368 89 S HA -0.191 9.466 4.470 8.645 0.000 0.224 89 S C 1.811 176.388 174.600 -0.039 0.000 1.029 89 S CA 1.367 59.536 58.200 -0.052 0.000 0.988 89 S CB -0.058 63.109 63.200 -0.055 0.000 0.838 89 S HN 0.450 nan 8.310 nan 0.000 0.462 90 E N 0.371 120.555 120.200 -0.026 0.000 2.110 90 E HA -0.145 9.392 4.350 8.645 0.000 0.193 90 E C 2.061 178.631 176.600 -0.049 0.000 0.988 90 E CA 1.214 57.584 56.400 -0.050 0.000 0.804 90 E CB -0.272 29.408 29.700 -0.033 0.000 0.745 90 E HN 0.422 nan 8.360 nan 0.000 0.458 91 L N 0.603 121.823 121.223 -0.005 0.000 1.994 91 L HA -0.171 9.356 4.340 8.645 0.000 0.208 91 L C 1.961 178.777 176.870 -0.090 0.000 1.071 91 L CA 2.054 56.866 54.840 -0.047 0.000 0.745 91 L CB -0.437 41.602 42.059 -0.033 0.000 0.892 91 L HN 0.050 nan 8.230 nan 0.000 0.431 92 H N -1.853 117.190 119.070 -0.044 0.000 2.428 92 H HA -0.040 9.700 4.556 8.641 0.000 0.296 92 H C 2.152 177.505 175.328 0.041 0.000 1.062 92 H CA 1.672 57.737 56.048 0.028 0.000 1.350 92 H CB -0.363 29.462 29.762 0.105 0.000 1.403 92 H HN 0.412 nan 8.280 nan 0.000 0.533 93 C N -0.244 119.068 119.300 0.020 0.000 2.611 93 C HA 0.009 9.656 4.460 8.645 0.000 0.283 93 C C 2.100 176.955 174.990 -0.224 0.000 1.340 93 C CA 0.304 59.199 59.018 -0.204 0.000 1.716 93 C CB -0.008 27.312 27.740 -0.699 0.000 2.134 93 C HN 0.581 nan 8.230 nan 0.000 0.526 94 D N 0.900 121.162 120.400 -0.229 0.000 2.277 94 D HA -0.040 9.787 4.640 8.645 0.000 0.208 94 D C 1.929 177.997 176.300 -0.386 0.000 0.962 94 D CA 0.978 54.847 54.000 -0.219 0.000 0.865 94 D CB -0.141 40.595 40.800 -0.107 0.000 0.939 94 D HN 0.582 nan 8.370 nan 0.000 0.510 95 K N -0.115 120.076 120.400 -0.349 0.000 2.225 95 K HA 0.215 9.723 4.320 8.645 0.000 0.204 95 K C 2.104 178.515 176.600 -0.315 0.000 1.047 95 K CA 0.098 56.216 56.287 -0.282 0.000 0.970 95 K CB 0.404 32.824 32.500 -0.133 0.000 0.939 95 K HN -0.016 nan 8.250 nan 0.000 0.472 96 L N 0.124 121.213 121.223 -0.223 0.000 2.375 96 L HA 0.096 9.623 4.340 8.645 0.000 0.215 96 L C -0.312 176.671 176.870 0.189 0.000 1.108 96 L CA 0.314 55.153 54.840 -0.003 0.000 0.830 96 L CB -0.477 41.555 42.059 -0.046 0.000 0.959 96 L HN 0.357 nan 8.230 nan 0.000 0.457 97 H N -1.665 117.526 119.070 0.201 0.000 2.756 97 H HA -0.115 9.626 4.556 8.642 0.000 0.315 97 H C -0.270 175.232 175.328 0.290 0.000 1.210 97 H CA -0.170 56.035 56.048 0.262 0.000 1.150 97 H CB -2.030 27.857 29.762 0.208 0.000 1.463 97 H HN 0.014 nan 8.280 nan 0.000 0.427 98 V N 0.924 120.976 119.914 0.230 0.000 2.470 98 V HA -0.005 9.303 4.120 8.645 0.000 0.276 98 V C 1.037 177.091 176.094 -0.067 0.000 1.040 98 V CA -0.035 62.230 62.300 -0.059 0.000 1.008 98 V CB 1.103 32.776 31.823 -0.249 0.000 0.990 98 V HN 0.452 nan 8.190 nan 0.000 0.477 99 D N 7.774 128.117 120.400 -0.095 0.000 2.458 99 D HA 0.077 9.904 4.640 8.645 0.000 0.243 99 D C -0.956 175.025 176.300 -0.531 0.000 1.146 99 D CA -1.051 52.796 54.000 -0.254 0.000 0.877 99 D CB 1.228 41.939 40.800 -0.148 0.000 1.176 99 D HN 0.312 nan 8.370 nan 0.000 0.461 100 P HA -0.201 nan 4.420 nan 0.000 0.221 100 P C 0.952 178.017 177.300 -0.392 0.000 1.145 100 P CA 0.878 63.574 63.100 -0.674 0.000 0.795 100 P CB 0.303 31.941 31.700 -0.103 0.000 0.775 101 E N 0.944 120.997 120.200 -0.244 0.000 2.153 101 E HA -0.169 9.368 4.350 8.645 0.000 0.194 101 E C 1.831 178.371 176.600 -0.099 0.000 0.988 101 E CA 1.264 57.597 56.400 -0.111 0.000 0.811 101 E CB -0.937 28.714 29.700 -0.081 0.000 0.746 101 E HN 0.143 nan 8.360 nan 0.000 0.466 102 N N -0.317 118.283 118.700 -0.168 0.000 2.309 102 N HA -0.124 9.803 4.740 8.645 0.000 0.182 102 N C 1.255 176.784 175.510 0.032 0.000 1.018 102 N CA 0.904 53.908 53.050 -0.077 0.000 0.876 102 N CB -0.246 38.209 38.487 -0.054 0.000 0.972 102 N HN 0.240 nan 8.380 nan 0.000 0.434 103 F N 1.447 121.413 119.950 0.028 0.000 2.186 103 F HA 0.034 9.757 4.527 8.660 0.000 0.299 103 F C 2.534 178.360 175.800 0.042 0.000 1.090 103 F CA 0.413 58.424 58.000 0.019 0.000 1.307 103 F CB -0.819 38.172 39.000 -0.016 0.000 1.019 103 F HN -0.007 nan 8.300 nan 0.000 0.489 104 R N 0.661 121.283 120.500 0.203 0.000 2.075 104 R HA -0.115 9.413 4.340 8.645 0.000 0.232 104 R C 2.184 178.537 176.300 0.089 0.000 1.126 104 R CA 1.115 57.295 56.100 0.132 0.000 0.963 104 R CB -0.409 29.941 30.300 0.084 0.000 0.858 104 R HN 0.286 nan 8.270 nan 0.000 0.435 105 L N 0.579 121.809 121.223 0.011 0.000 2.017 105 L HA -0.217 9.310 4.340 8.645 0.000 0.208 105 L C 2.499 179.400 176.870 0.052 0.000 1.073 105 L CA 0.828 55.618 54.840 -0.084 0.000 0.745 105 L CB -0.558 41.248 42.059 -0.422 0.000 0.894 105 L HN 0.274 nan 8.230 nan 0.000 0.432 106 L N 0.402 121.693 121.223 0.113 0.000 2.083 106 L HA -0.075 9.453 4.340 8.645 0.000 0.209 106 L C 2.321 179.293 176.870 0.170 0.000 1.083 106 L CA 2.058 57.002 54.840 0.173 0.000 0.752 106 L CB -1.058 41.147 42.059 0.245 0.000 0.899 106 L HN 0.135 nan 8.230 nan 0.000 0.433 107 G N -0.889 108.034 108.800 0.205 0.000 2.418 107 G HA2 -0.302 8.846 3.960 8.645 0.000 0.217 107 G HA3 -0.302 8.846 3.960 8.645 0.000 0.217 107 G C 1.445 176.401 174.900 0.093 0.000 1.158 107 G CA 0.960 46.166 45.100 0.176 0.000 0.771 107 G HN 0.579 nan 8.290 nan 0.000 0.545 108 N N -0.252 118.514 118.700 0.108 0.000 2.270 108 N HA -0.047 9.880 4.740 8.645 0.000 0.181 108 N C 2.142 177.700 175.510 0.080 0.000 1.016 108 N CA 0.511 53.622 53.050 0.102 0.000 0.870 108 N CB 0.068 38.623 38.487 0.113 0.000 0.979 108 N HN 0.164 nan 8.380 nan 0.000 0.431 109 V N 1.281 121.249 119.914 0.091 0.000 2.427 109 V HA -0.160 9.148 4.120 8.645 0.000 0.248 109 V C 2.141 178.222 176.094 -0.020 0.000 1.051 109 V CA 1.016 63.354 62.300 0.063 0.000 1.048 109 V CB -0.348 31.539 31.823 0.107 0.000 0.666 109 V HN 0.296 nan 8.190 nan 0.000 0.456 110 L N 0.040 121.232 121.223 -0.051 0.000 2.046 110 L HA -0.109 9.419 4.340 8.645 0.000 0.208 110 L C 2.353 179.119 176.870 -0.174 0.000 1.077 110 L CA 1.891 56.640 54.840 -0.152 0.000 0.747 110 L CB -0.547 41.335 42.059 -0.294 0.000 0.896 110 L HN 0.123 nan 8.230 nan 0.000 0.432 111 V N -1.123 118.735 119.914 -0.095 0.000 2.343 111 V HA -0.355 8.952 4.120 8.645 0.000 0.247 111 V C 2.652 178.618 176.094 -0.213 0.000 1.051 111 V CA 1.894 64.141 62.300 -0.088 0.000 1.036 111 V CB -0.823 31.081 31.823 0.135 0.000 0.654 111 V HN 0.650 nan 8.190 nan 0.000 0.451 112 C N -0.712 118.527 119.300 -0.103 0.000 2.425 112 C HA -0.109 9.538 4.460 8.645 0.000 0.277 112 C C 2.747 177.643 174.990 -0.156 0.000 1.280 112 C CA 0.887 59.841 59.018 -0.106 0.000 1.744 112 C CB -0.831 26.874 27.740 -0.058 0.000 1.989 112 C HN 0.450 nan 8.230 nan 0.000 0.491 113 V N 0.771 120.591 119.914 -0.156 0.000 2.427 113 V HA -0.182 9.125 4.120 8.645 0.000 0.248 113 V C 2.287 178.239 176.094 -0.237 0.000 1.051 113 V CA 1.642 63.877 62.300 -0.107 0.000 1.048 113 V CB -0.533 31.209 31.823 -0.135 0.000 0.666 113 V HN 0.559 nan 8.190 nan 0.000 0.456 114 L N 0.001 120.952 121.223 -0.454 0.000 2.056 114 L HA -0.121 9.407 4.340 8.645 0.000 0.207 114 L C 2.739 179.198 176.870 -0.685 0.000 1.078 114 L CA 1.495 55.979 54.840 -0.593 0.000 0.749 114 L CB -0.787 40.817 42.059 -0.758 0.000 0.901 114 L HN 0.355 nan 8.230 nan 0.000 0.433 115 A N -1.036 121.253 122.820 -0.884 0.000 1.902 115 A HA -0.281 9.226 4.320 8.645 0.000 0.217 115 A C 2.210 179.726 177.584 -0.113 0.000 1.181 115 A CA 1.670 53.422 52.037 -0.474 0.000 0.623 115 A CB -0.975 17.910 19.000 -0.192 0.000 0.818 115 A HN 0.510 nan 8.150 nan 0.000 0.443 116 H N -1.917 117.024 119.070 -0.216 0.000 2.353 116 H HA -0.194 9.552 4.556 8.649 0.000 0.300 116 H C 2.110 177.299 175.328 -0.231 0.000 1.090 116 H CA 1.887 57.839 56.048 -0.159 0.000 1.327 116 H CB 0.079 29.770 29.762 -0.117 0.000 1.383 116 H HN 0.657 nan 8.280 nan 0.000 0.508 117 H N -1.261 117.489 119.070 -0.534 0.000 2.436 117 H HA -0.034 9.708 4.556 8.644 0.000 0.294 117 H C 0.946 175.748 175.328 -0.877 0.000 1.048 117 H CA 1.434 56.956 56.048 -0.877 0.000 1.353 117 H CB 0.146 29.101 29.762 -1.346 0.000 1.414 117 H HN 0.314 nan 8.280 nan 0.000 0.536 118 F N -0.890 119.064 119.950 0.006 0.000 2.682 118 F HA 0.315 10.030 4.527 8.645 0.000 0.308 118 F C 1.894 177.732 175.800 0.064 0.000 1.093 118 F CA 0.275 58.295 58.000 0.033 0.000 1.244 118 F CB -0.109 38.930 39.000 0.066 0.000 1.052 118 F HN 0.232 nan 8.300 nan 0.000 0.573 119 G N 1.561 110.448 108.800 0.146 0.000 2.698 119 G HA2 -0.518 8.629 3.960 8.645 0.000 0.337 119 G HA3 -0.518 8.629 3.960 8.645 0.000 0.337 119 G C 1.619 176.637 174.900 0.196 0.000 1.286 119 G CA 1.915 47.099 45.100 0.140 0.000 1.000 119 G HN 0.498 nan 8.290 nan 0.000 0.547 120 K N 0.031 120.515 120.400 0.141 0.000 2.218 120 K HA -0.097 9.410 4.320 8.645 0.000 0.205 120 K C 2.348 179.033 176.600 0.142 0.000 1.046 120 K CA 2.536 58.898 56.287 0.124 0.000 0.933 120 K CB -0.800 31.750 32.500 0.083 0.000 0.728 120 K HN 0.818 nan 8.250 nan 0.000 0.454 121 E N -1.488 118.819 120.200 0.179 0.000 2.268 121 E HA -0.034 9.503 4.350 8.645 0.000 0.195 121 E C 0.198 176.927 176.600 0.215 0.000 0.995 121 E CA 0.246 56.746 56.400 0.165 0.000 0.836 121 E CB -0.098 29.698 29.700 0.160 0.000 0.763 121 E HN 0.580 nan 8.360 nan 0.000 0.491 122 F N 3.102 123.126 119.950 0.124 0.000 2.640 122 F HA 0.030 9.744 4.527 8.645 0.000 0.354 122 F C 0.632 176.487 175.800 0.092 0.000 1.213 122 F CA -0.420 57.652 58.000 0.119 0.000 1.314 122 F CB -0.533 38.551 39.000 0.140 0.000 1.679 122 F HN -0.220 nan 8.300 nan 0.000 0.622 123 T N 1.088 115.600 114.554 -0.070 0.000 2.748 123 T HA 0.152 9.689 4.350 8.645 0.000 0.304 123 T C -1.562 173.032 174.700 -0.176 0.000 1.041 123 T CA -1.296 60.758 62.100 -0.076 0.000 1.033 123 T CB 0.987 69.829 68.868 -0.043 0.000 0.995 123 T HN 0.150 nan 8.240 nan 0.000 0.536 124 P HA -0.006 nan 4.420 nan 0.000 0.215 124 P C -1.447 175.789 177.300 -0.108 0.000 1.153 124 P CA 1.147 64.195 63.100 -0.086 0.000 0.853 124 P CB -1.059 30.623 31.700 -0.031 0.000 0.788 125 P HA -0.075 nan 4.420 nan 0.000 0.219 125 P C 1.583 178.818 177.300 -0.107 0.000 1.150 125 P CA 0.966 64.019 63.100 -0.077 0.000 0.814 125 P CB -0.419 31.248 31.700 -0.054 0.000 0.787 126 V N 0.107 119.924 119.914 -0.161 0.000 2.358 126 V HA -0.251 9.057 4.120 8.645 0.000 0.246 126 V C 2.770 178.722 176.094 -0.237 0.000 1.047 126 V CA 1.833 64.032 62.300 -0.167 0.000 1.035 126 V CB -1.190 30.509 31.823 -0.206 0.000 0.658 126 V HN 0.179 nan 8.190 nan 0.000 0.452 127 Q N 0.009 119.506 119.800 -0.505 0.000 2.050 127 Q HA -0.226 9.301 4.340 8.645 0.000 0.202 127 Q C 2.296 178.279 176.000 -0.028 0.000 0.980 127 Q CA 2.039 57.612 55.803 -0.383 0.000 0.840 127 Q CB -0.299 28.266 28.738 -0.287 0.000 0.898 127 Q HN 0.616 nan 8.270 nan 0.000 0.424 128 A N 0.853 123.643 122.820 -0.049 0.000 1.917 128 A HA -0.201 9.306 4.320 8.645 0.000 0.219 128 A C 2.276 179.860 177.584 -0.001 0.000 1.182 128 A CA 1.948 53.981 52.037 -0.006 0.000 0.633 128 A CB -1.022 17.964 19.000 -0.022 0.000 0.819 128 A HN 0.586 nan 8.150 nan 0.000 0.448 129 A N -1.705 121.094 122.820 -0.035 0.000 1.877 129 A HA -0.073 9.435 4.320 8.645 0.000 0.216 129 A C 2.093 179.619 177.584 -0.096 0.000 1.186 129 A CA 1.552 53.533 52.037 -0.094 0.000 0.620 129 A CB -0.793 18.111 19.000 -0.159 0.000 0.822 129 A HN 0.570 nan 8.150 nan 0.000 0.443 130 Y N 0.309 120.619 120.300 0.016 0.000 2.293 130 Y HA -0.181 9.556 4.550 8.645 0.000 0.291 130 Y C 2.786 178.736 175.900 0.083 0.000 1.137 130 Y CA 1.638 59.788 58.100 0.084 0.000 1.202 130 Y CB -0.020 38.571 38.460 0.218 0.000 0.990 130 Y HN 0.330 nan 8.280 nan 0.000 0.537 131 Q N 0.387 120.309 119.800 0.204 0.000 2.119 131 Q HA -0.173 9.354 4.340 8.645 0.000 0.201 131 Q C 1.967 178.025 176.000 0.096 0.000 0.972 131 Q CA 1.291 57.183 55.803 0.149 0.000 0.847 131 Q CB -0.257 28.549 28.738 0.113 0.000 0.903 131 Q HN 0.512 nan 8.270 nan 0.000 0.433 132 K N 0.007 120.438 120.400 0.051 0.000 2.097 132 K HA -0.070 9.437 4.320 8.645 0.000 0.205 132 K C 2.213 178.825 176.600 0.021 0.000 1.050 132 K CA 1.073 57.373 56.287 0.022 0.000 0.938 132 K CB -0.016 32.476 32.500 -0.013 0.000 0.718 132 K HN -0.023 nan 8.250 nan 0.000 0.442 133 V N 1.404 121.326 119.914 0.013 0.000 2.270 133 V HA -0.219 9.088 4.120 8.645 0.000 0.245 133 V C 2.376 178.532 176.094 0.104 0.000 1.043 133 V CA 1.926 64.238 62.300 0.020 0.000 1.014 133 V CB -0.465 31.337 31.823 -0.036 0.000 0.645 133 V HN 0.242 nan 8.190 nan 0.000 0.447 134 V N -0.874 119.146 119.914 0.177 0.000 2.626 134 V HA -0.068 9.239 4.120 8.645 0.000 0.252 134 V C 2.397 178.576 176.094 0.142 0.000 1.067 134 V CA 1.752 64.197 62.300 0.242 0.000 1.081 134 V CB -1.241 30.725 31.823 0.238 0.000 0.686 134 V HN 0.376 nan 8.190 nan 0.000 0.468 135 A N 1.368 124.247 122.820 0.098 0.000 1.930 135 A HA 0.140 9.647 4.320 8.645 0.000 0.217 135 A C 2.359 179.961 177.584 0.030 0.000 1.175 135 A CA 1.674 53.754 52.037 0.071 0.000 0.627 135 A CB -1.339 17.699 19.000 0.063 0.000 0.815 135 A HN 0.660 nan 8.150 nan 0.000 0.443 136 G N -0.550 108.255 108.800 0.008 0.000 2.402 136 G HA2 -0.072 9.075 3.960 8.645 0.000 0.216 136 G HA3 -0.072 9.075 3.960 8.645 0.000 0.216 136 G C 1.490 176.301 174.900 -0.148 0.000 1.162 136 G CA 1.189 46.267 45.100 -0.036 0.000 0.777 136 G HN 0.290 nan 8.290 nan 0.000 0.539 137 V N 1.564 121.348 119.914 -0.217 0.000 2.358 137 V HA -0.111 9.196 4.120 8.645 0.000 0.246 137 V C 3.324 179.094 176.094 -0.541 0.000 1.047 137 V CA 1.959 63.905 62.300 -0.590 0.000 1.035 137 V CB -0.805 30.672 31.823 -0.577 0.000 0.658 137 V HN 0.464 nan 8.190 nan 0.000 0.452 138 A N 0.296 122.985 122.820 -0.218 0.000 1.902 138 A HA -0.293 9.214 4.320 8.645 0.000 0.217 138 A C 2.224 179.791 177.584 -0.029 0.000 1.181 138 A CA 2.150 54.136 52.037 -0.085 0.000 0.623 138 A CB -0.849 18.218 19.000 0.112 0.000 0.818 138 A HN 0.630 nan 8.150 nan 0.000 0.443 139 N N 0.291 118.999 118.700 0.012 0.000 2.120 139 N HA -0.134 9.793 4.740 8.645 0.000 0.188 139 N C 1.914 177.467 175.510 0.072 0.000 1.024 139 N CA 1.437 54.574 53.050 0.146 0.000 0.852 139 N CB -0.209 38.356 38.487 0.130 0.000 1.003 139 N HN 0.372 nan 8.380 nan 0.000 0.424 140 A N 1.574 124.319 122.820 -0.125 0.000 1.930 140 A HA -0.022 9.485 4.320 8.645 0.000 0.217 140 A C 2.374 179.827 177.584 -0.218 0.000 1.175 140 A CA 0.597 52.537 52.037 -0.161 0.000 0.627 140 A CB -0.614 18.223 19.000 -0.272 0.000 0.815 140 A HN 0.338 nan 8.150 nan 0.000 0.443 141 L N -1.040 119.909 121.223 -0.456 0.000 2.141 141 L HA -0.118 9.409 4.340 8.645 0.000 0.209 141 L C 2.590 179.236 176.870 -0.373 0.000 1.094 141 L CA 1.039 55.515 54.840 -0.607 0.000 0.763 141 L CB -0.295 40.999 42.059 -1.275 0.000 0.908 141 L HN 0.454 nan 8.230 nan 0.000 0.437 142 A N -2.056 120.696 122.820 -0.113 0.000 2.307 142 A HA -0.124 9.383 4.320 8.645 0.000 0.218 142 A C 1.667 178.986 177.584 -0.441 0.000 1.228 142 A CA 0.145 52.244 52.037 0.103 0.000 0.857 142 A CB -0.651 18.583 19.000 0.389 0.000 0.897 142 A HN 0.447 nan 8.150 nan 0.000 0.495 143 H N 1.016 119.840 119.070 -0.409 0.000 2.353 143 H HA -0.118 9.625 4.556 8.645 0.000 0.298 143 H C 1.522 176.669 175.328 -0.301 0.000 1.103 143 H CA 2.076 57.905 56.048 -0.366 0.000 1.293 143 H CB 0.206 29.899 29.762 -0.115 0.000 1.372 143 H HN 0.191 nan 8.280 nan 0.000 0.501 144 K N 0.046 120.208 120.400 -0.397 0.000 2.442 144 K HA -0.120 9.387 4.320 8.645 0.000 0.198 144 K C 0.931 177.331 176.600 -0.333 0.000 1.044 144 K CA 0.719 56.776 56.287 -0.383 0.000 0.948 144 K CB -0.231 32.067 32.500 -0.337 0.000 0.762 144 K HN 0.527 nan 8.250 nan 0.000 0.472 145 Y N -0.425 119.730 120.300 -0.241 0.000 2.466 145 Y HA 0.118 9.857 4.550 8.649 0.000 0.272 145 Y C 0.847 176.750 175.900 0.005 0.000 1.169 145 Y CA -0.356 57.682 58.100 -0.103 0.000 1.285 145 Y CB -0.145 38.283 38.460 -0.052 0.000 1.078 145 Y HN 0.146 nan 8.280 nan 0.000 0.523 146 H N 0.000 119.061 119.070 -0.015 0.000 2.539 146 H HA 0.000 9.742 4.556 8.643 0.000 0.296 146 H CA 0.000 56.014 56.048 -0.057 0.000 1.023 146 H CB 0.000 29.724 29.762 -0.063 0.000 1.292 146 H HN 0.000 nan 8.280 nan 0.000 0.496