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 3qjd_1_B 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 0.000 175.902 176.094 -0.321 0.000 1.182 1 V CA 0.000 62.153 62.300 -0.245 0.000 1.235 1 V CB 0.000 31.695 31.823 -0.214 0.000 1.184 2 H N 1.968 121.022 119.070 -0.025 0.000 2.502 2 H HA 0.677 5.234 4.556 0.001 0.000 0.338 2 H C -0.097 175.207 175.328 -0.039 0.000 1.155 2 H CA -0.564 55.463 56.048 -0.034 0.000 1.237 2 H CB 2.622 32.365 29.762 -0.032 0.000 1.534 2 H HN 0.363 nan 8.280 nan 0.000 0.523 3 L N 1.994 123.268 121.223 0.086 0.000 2.397 3 L HA 0.107 4.448 4.340 0.001 0.000 0.271 3 L C 1.206 178.082 176.870 0.010 0.000 1.148 3 L CA -0.455 54.392 54.840 0.012 0.000 0.825 3 L CB 0.641 42.681 42.059 -0.032 0.000 1.117 3 L HN 0.692 nan 8.230 nan 0.000 0.456 4 T N -0.458 114.094 114.554 -0.005 0.000 2.828 4 T HA 0.195 4.545 4.350 0.001 0.000 0.290 4 T C -1.904 172.781 174.700 -0.024 0.000 1.019 4 T CA -1.627 60.467 62.100 -0.011 0.000 1.031 4 T CB 1.038 69.899 68.868 -0.011 0.000 1.001 4 T HN 0.341 nan 8.240 nan 0.000 0.531 5 P HA -0.169 nan 4.420 nan 0.000 0.216 5 P C 1.784 179.067 177.300 -0.028 0.000 1.153 5 P CA 1.228 64.311 63.100 -0.029 0.000 0.858 5 P CB -0.019 31.666 31.700 -0.025 0.000 0.789 6 E N 0.539 120.725 120.200 -0.023 0.000 2.150 6 E HA -0.215 4.135 4.350 0.001 0.000 0.193 6 E C 1.694 178.278 176.600 -0.027 0.000 0.985 6 E CA 1.329 57.717 56.400 -0.021 0.000 0.814 6 E CB -0.967 28.723 29.700 -0.016 0.000 0.752 6 E HN 0.351 nan 8.360 nan 0.000 0.466 7 E N 1.193 121.373 120.200 -0.034 0.000 2.072 7 E HA -0.102 4.249 4.350 0.001 0.000 0.191 7 E C 2.151 178.708 176.600 -0.072 0.000 0.985 7 E CA 0.967 57.338 56.400 -0.049 0.000 0.801 7 E CB 0.040 29.711 29.700 -0.049 0.000 0.750 7 E HN 0.270 nan 8.360 nan 0.000 0.452 8 K N 0.428 120.787 120.400 -0.068 0.000 2.032 8 K HA -0.115 4.206 4.320 0.001 0.000 0.209 8 K C 2.375 178.937 176.600 -0.063 0.000 1.048 8 K CA 1.426 57.663 56.287 -0.083 0.000 0.927 8 K CB -0.127 32.331 32.500 -0.070 0.000 0.712 8 K HN -0.064 nan 8.250 nan 0.000 0.441 9 S N 0.879 116.556 115.700 -0.039 0.000 2.368 9 S HA -0.162 4.309 4.470 0.001 0.000 0.225 9 S C 2.141 176.741 174.600 -0.001 0.000 1.030 9 S CA 1.256 59.446 58.200 -0.017 0.000 0.999 9 S CB -0.257 62.936 63.200 -0.012 0.000 0.844 9 S HN 0.450 nan 8.310 nan 0.000 0.459 10 A N 1.108 123.924 122.820 -0.006 0.000 1.902 10 A HA -0.047 4.273 4.320 0.001 0.000 0.217 10 A C 2.350 179.974 177.584 0.067 0.000 1.181 10 A CA 1.507 53.557 52.037 0.023 0.000 0.623 10 A CB -0.928 18.078 19.000 0.010 0.000 0.818 10 A HN 0.337 nan 8.150 nan 0.000 0.443 11 V N -0.234 119.667 119.914 -0.023 0.000 2.295 11 V HA -0.241 3.880 4.120 0.001 0.000 0.246 11 V C 2.777 178.939 176.094 0.114 0.000 1.049 11 V CA 2.549 64.790 62.300 -0.099 0.000 1.024 11 V CB -1.237 30.347 31.823 -0.399 0.000 0.648 11 V HN 0.619 nan 8.190 nan 0.000 0.447 12 T N 0.272 114.857 114.554 0.051 0.000 2.746 12 T HA -0.141 4.209 4.350 0.001 0.000 0.267 12 T C 2.050 176.848 174.700 0.164 0.000 1.039 12 T CA 1.547 63.709 62.100 0.104 0.000 1.142 12 T CB -0.437 68.450 68.868 0.031 0.000 0.866 12 T HN 0.567 nan 8.240 nan 0.000 0.444 13 A N 1.171 124.059 122.820 0.114 0.000 1.877 13 A HA -0.017 4.304 4.320 0.001 0.000 0.216 13 A C 2.251 179.900 177.584 0.108 0.000 1.186 13 A CA 1.318 53.412 52.037 0.095 0.000 0.620 13 A CB -0.848 18.185 19.000 0.054 0.000 0.822 13 A HN 0.405 nan 8.150 nan 0.000 0.443 14 L N -1.445 119.858 121.223 0.133 0.000 2.093 14 L HA -0.098 4.243 4.340 0.001 0.000 0.208 14 L C 2.277 179.238 176.870 0.152 0.000 1.085 14 L CA 1.614 56.459 54.840 0.009 0.000 0.755 14 L CB -0.425 41.638 42.059 0.006 0.000 0.904 14 L HN 0.693 nan 8.230 nan 0.000 0.435 15 W N 0.128 121.527 121.300 0.166 0.000 2.425 15 W HA -0.070 4.591 4.660 0.001 0.000 0.277 15 W C 1.848 178.463 176.519 0.162 0.000 1.231 15 W CA 1.034 58.507 57.345 0.214 0.000 1.248 15 W CB -0.232 29.374 29.460 0.243 0.000 1.117 15 W HN 0.376 nan 8.180 nan 0.000 0.568 16 G N 0.667 109.610 108.800 0.237 0.000 2.586 16 G HA2 -0.249 3.712 3.960 0.001 0.000 0.215 16 G HA3 -0.249 3.712 3.960 0.001 0.000 0.215 16 G C 1.334 176.277 174.900 0.073 0.000 1.128 16 G CA 0.485 45.665 45.100 0.133 0.000 0.774 16 G HN 0.267 nan 8.290 nan 0.000 0.543 17 K N -0.245 120.213 120.400 0.096 0.000 2.373 17 K HA 0.266 4.587 4.320 0.001 0.000 0.202 17 K C -0.243 176.438 176.600 0.136 0.000 1.025 17 K CA -0.261 56.126 56.287 0.166 0.000 1.115 17 K CB 1.552 34.245 32.500 0.323 0.000 0.858 17 K HN 0.090 nan 8.250 nan 0.000 0.525 18 V N 2.652 122.501 119.914 -0.109 0.000 2.465 18 V HA 0.069 4.190 4.120 0.001 0.000 0.279 18 V C 0.075 175.952 176.094 -0.361 0.000 1.045 18 V CA -0.958 61.115 62.300 -0.378 0.000 0.938 18 V CB 1.167 32.415 31.823 -0.959 0.000 0.986 18 V HN 0.247 nan 8.190 nan 0.000 0.467 19 N N 4.593 123.094 118.700 -0.332 0.000 2.415 19 N HA 0.093 4.834 4.740 0.001 0.000 0.250 19 N C 0.797 176.158 175.510 -0.250 0.000 1.127 19 N CA 0.086 52.995 53.050 -0.235 0.000 0.945 19 N CB 1.555 39.926 38.487 -0.194 0.000 1.196 19 N HN 0.405 nan 8.380 nan 0.000 0.499 20 V N 3.258 123.064 119.914 -0.180 0.000 2.343 20 V HA -0.213 3.908 4.120 0.001 0.000 0.247 20 V C 1.577 177.643 176.094 -0.047 0.000 1.051 20 V CA 1.562 63.807 62.300 -0.091 0.000 1.036 20 V CB -0.373 31.495 31.823 0.075 0.000 0.654 20 V HN 0.554 nan 8.190 nan 0.000 0.451 21 D N -0.289 120.086 120.400 -0.042 0.000 2.104 21 D HA -0.194 4.446 4.640 0.001 0.000 0.194 21 D C 2.214 178.476 176.300 -0.064 0.000 0.994 21 D CA 1.648 55.627 54.000 -0.034 0.000 0.830 21 D CB -0.187 40.595 40.800 -0.029 0.000 0.959 21 D HN 0.626 nan 8.370 nan 0.000 0.452 22 E N 0.512 120.652 120.200 -0.101 0.000 2.031 22 E HA -0.164 4.187 4.350 0.001 0.000 0.193 22 E C 2.161 178.675 176.600 -0.144 0.000 0.994 22 E CA 1.861 58.188 56.400 -0.122 0.000 0.800 22 E CB 0.122 29.728 29.700 -0.156 0.000 0.752 22 E HN 0.213 nan 8.360 nan 0.000 0.447 23 V N -1.003 118.792 119.914 -0.199 0.000 2.427 23 V HA -0.006 4.115 4.120 0.001 0.000 0.248 23 V C 2.396 178.423 176.094 -0.111 0.000 1.051 23 V CA 1.735 63.915 62.300 -0.200 0.000 1.048 23 V CB -1.426 30.224 31.823 -0.288 0.000 0.666 23 V HN 0.329 nan 8.190 nan 0.000 0.456 24 G N 0.983 109.740 108.800 -0.072 0.000 2.421 24 G HA2 -0.103 3.857 3.960 0.001 0.000 0.216 24 G HA3 -0.103 3.857 3.960 0.001 0.000 0.216 24 G C 1.576 176.451 174.900 -0.042 0.000 1.171 24 G CA 0.964 46.043 45.100 -0.035 0.000 0.775 24 G HN 0.734 nan 8.290 nan 0.000 0.543 25 G N 0.536 109.308 108.800 -0.045 0.000 2.418 25 G HA2 -0.181 3.779 3.960 0.001 0.000 0.217 25 G HA3 -0.181 3.779 3.960 0.001 0.000 0.217 25 G C 1.546 176.419 174.900 -0.046 0.000 1.158 25 G CA 1.336 46.412 45.100 -0.040 0.000 0.771 25 G HN 0.548 nan 8.290 nan 0.000 0.545 26 E N 0.641 120.805 120.200 -0.060 0.000 2.031 26 E HA -0.021 4.329 4.350 0.001 0.000 0.193 26 E C 2.744 179.312 176.600 -0.053 0.000 0.994 26 E CA 1.546 57.911 56.400 -0.057 0.000 0.800 26 E CB -0.441 29.217 29.700 -0.069 0.000 0.752 26 E HN 0.287 nan 8.360 nan 0.000 0.447 27 A N 0.554 123.339 122.820 -0.058 0.000 1.883 27 A HA -0.165 4.155 4.320 0.001 0.000 0.217 27 A C 2.221 179.785 177.584 -0.033 0.000 1.186 27 A CA 1.574 53.581 52.037 -0.050 0.000 0.624 27 A CB -0.859 18.103 19.000 -0.063 0.000 0.822 27 A HN 0.405 nan 8.150 nan 0.000 0.444 28 L N -0.004 121.200 121.223 -0.031 0.000 2.056 28 L HA 0.001 4.341 4.340 0.001 0.000 0.207 28 L C 2.462 179.306 176.870 -0.044 0.000 1.078 28 L CA 2.191 57.017 54.840 -0.024 0.000 0.749 28 L CB -1.042 41.005 42.059 -0.020 0.000 0.901 28 L HN 0.326 nan 8.230 nan 0.000 0.433 29 G N -0.873 107.900 108.800 -0.046 0.000 2.446 29 G HA2 -0.290 3.670 3.960 0.001 0.000 0.217 29 G HA3 -0.290 3.670 3.960 0.001 0.000 0.217 29 G C 1.779 176.645 174.900 -0.057 0.000 1.168 29 G CA 0.824 45.895 45.100 -0.049 0.000 0.771 29 G HN 0.364 nan 8.290 nan 0.000 0.551 30 R N -0.612 119.853 120.500 -0.059 0.000 2.120 30 R HA 0.006 4.347 4.340 0.001 0.000 0.234 30 R C 2.503 178.752 176.300 -0.085 0.000 1.123 30 R CA 0.998 57.050 56.100 -0.080 0.000 0.975 30 R CB -0.430 29.825 30.300 -0.076 0.000 0.866 30 R HN 0.382 nan 8.270 nan 0.000 0.446 31 L N 0.645 121.849 121.223 -0.031 0.000 2.046 31 L HA -0.158 4.182 4.340 0.001 0.000 0.208 31 L C 1.707 178.552 176.870 -0.042 0.000 1.077 31 L CA 1.676 56.531 54.840 0.024 0.000 0.747 31 L CB -0.230 41.864 42.059 0.059 0.000 0.896 31 L HN 0.059 nan 8.230 nan 0.000 0.432 32 L N -1.569 119.625 121.223 -0.049 0.000 2.291 32 L HA -0.072 4.269 4.340 0.001 0.000 0.214 32 L C 2.211 179.026 176.870 -0.091 0.000 1.120 32 L CA 0.927 55.736 54.840 -0.051 0.000 0.799 32 L CB -0.659 41.384 42.059 -0.026 0.000 0.925 32 L HN 0.094 nan 8.230 nan 0.000 0.446 33 V N -2.085 117.759 119.914 -0.117 0.000 2.426 33 V HA -0.098 4.022 4.120 0.001 0.000 0.242 33 V C 2.183 178.149 176.094 -0.215 0.000 1.036 33 V CA 0.979 63.201 62.300 -0.130 0.000 1.044 33 V CB 0.107 31.863 31.823 -0.111 0.000 0.688 33 V HN 0.161 nan 8.190 nan 0.000 0.462 34 V N -1.387 118.324 119.914 -0.339 0.000 2.488 34 V HA -0.070 4.051 4.120 0.001 0.000 0.246 34 V C 0.703 176.273 176.094 -0.872 0.000 1.046 34 V CA 1.240 63.178 62.300 -0.603 0.000 1.053 34 V CB -0.472 30.892 31.823 -0.766 0.000 0.679 34 V HN 0.605 nan 8.190 nan 0.000 0.458 35 Y N -0.468 119.571 120.300 -0.435 0.000 2.658 35 Y HA 0.411 4.961 4.550 0.001 0.000 0.362 35 Y C -2.017 173.302 175.900 -0.968 0.000 1.017 35 Y CA -3.017 54.440 58.100 -1.073 0.000 1.134 35 Y CB 0.384 38.167 38.460 -1.128 0.000 1.144 35 Y HN 0.193 nan 8.280 nan 0.000 0.655 36 P HA -0.143 nan 4.420 nan 0.000 0.225 36 P C 1.162 178.474 177.300 0.020 0.000 1.148 36 P CA 1.279 64.321 63.100 -0.097 0.000 0.779 36 P CB -0.104 31.620 31.700 0.039 0.000 0.780 37 W N 0.171 121.523 121.300 0.088 0.000 2.468 37 W HA -0.096 4.565 4.660 0.001 0.000 0.262 37 W C 1.453 177.999 176.519 0.045 0.000 1.241 37 W CA 1.343 58.713 57.345 0.040 0.000 1.232 37 W CB -2.486 26.989 29.460 0.025 0.000 1.124 37 W HN -0.062 nan 8.180 nan 0.000 0.597 38 T N -1.518 112.970 114.554 -0.111 0.000 3.051 38 T HA -0.146 4.205 4.350 0.001 0.000 0.269 38 T C 1.452 176.302 174.700 0.250 0.000 1.127 38 T CA 1.307 63.469 62.100 0.103 0.000 1.107 38 T CB -0.513 68.388 68.868 0.055 0.000 0.898 38 T HN 0.469 nan 8.240 nan 0.000 0.517 39 Q N 0.895 120.786 119.800 0.152 0.000 2.437 39 Q HA -0.045 4.295 4.340 0.001 0.000 0.210 39 Q C 2.481 178.491 176.000 0.018 0.000 0.972 39 Q CA 0.753 56.674 55.803 0.195 0.000 0.903 39 Q CB -0.312 28.491 28.738 0.108 0.000 0.967 39 Q HN 0.726 nan 8.270 nan 0.000 0.486 40 R N 0.393 120.793 120.500 -0.166 0.000 2.159 40 R HA -0.161 4.180 4.340 0.001 0.000 0.237 40 R C 0.943 176.865 176.300 -0.630 0.000 1.131 40 R CA 1.455 57.311 56.100 -0.408 0.000 0.982 40 R CB -0.303 29.677 30.300 -0.533 0.000 0.868 40 R HN 0.228 nan 8.270 nan 0.000 0.453 41 F N -0.458 119.178 119.950 -0.523 0.000 2.789 41 F HA 0.212 4.740 4.527 0.001 0.000 0.300 41 F C 0.519 175.630 175.800 -1.149 0.000 1.132 41 F CA 0.158 57.607 58.000 -0.918 0.000 1.404 41 F CB 0.346 38.545 39.000 -1.335 0.000 1.114 41 F HN -0.092 nan 8.300 nan 0.000 0.584 42 F N -0.564 119.231 119.950 -0.257 0.000 2.805 42 F HA 0.235 4.763 4.527 0.001 0.000 0.317 42 F C 1.397 177.038 175.800 -0.265 0.000 1.146 42 F CA -0.414 57.228 58.000 -0.597 0.000 1.265 42 F CB -0.196 38.329 39.000 -0.791 0.000 0.992 42 F HN -0.104 nan 8.300 nan 0.000 0.511 43 E N 0.366 120.536 120.200 -0.050 0.000 2.265 43 E HA -0.169 4.181 4.350 0.001 0.000 0.196 43 E C 2.041 178.703 176.600 0.102 0.000 0.996 43 E CA 1.549 57.963 56.400 0.024 0.000 0.832 43 E CB -0.059 29.633 29.700 -0.014 0.000 0.756 43 E HN 0.429 nan 8.360 nan 0.000 0.491 44 S N -0.547 115.245 115.700 0.154 0.000 2.603 44 S HA 0.069 4.539 4.470 0.001 0.000 0.220 44 S C 1.381 176.239 174.600 0.430 0.000 0.967 44 S CA -0.152 58.199 58.200 0.252 0.000 0.920 44 S CB -0.468 62.880 63.200 0.246 0.000 0.773 44 S HN 0.200 nan 8.310 nan 0.000 0.529 45 F N 2.061 122.073 119.950 0.103 0.000 2.765 45 F HA 0.332 4.860 4.527 0.001 0.000 0.302 45 F C 1.930 177.761 175.800 0.052 0.000 1.111 45 F CA -0.086 57.964 58.000 0.084 0.000 1.359 45 F CB 0.138 39.199 39.000 0.100 0.000 1.097 45 F HN 0.555 nan 8.300 nan 0.000 0.577 46 G N 0.757 109.688 108.800 0.219 0.000 2.496 46 G HA2 -0.312 3.649 3.960 0.001 0.000 0.243 46 G HA3 -0.312 3.649 3.960 0.001 0.000 0.243 46 G C -0.760 174.203 174.900 0.106 0.000 1.176 46 G CA -0.269 44.904 45.100 0.123 0.000 0.940 46 G HN 0.182 nan 8.290 nan 0.000 0.573 47 D N 1.550 121.994 120.400 0.073 0.000 2.346 47 D HA 0.418 5.058 4.640 0.001 0.000 0.260 47 D C 1.112 177.447 176.300 0.060 0.000 1.252 47 D CA 0.137 54.170 54.000 0.055 0.000 0.895 47 D CB -0.052 40.769 40.800 0.035 0.000 1.097 47 D HN 0.464 nan 8.370 nan 0.000 0.489 48 L N 3.041 124.299 121.223 0.059 0.000 3.218 48 L HA 0.103 4.444 4.340 0.001 0.000 0.279 48 L C 1.793 178.683 176.870 0.032 0.000 1.287 48 L CA -0.241 54.629 54.840 0.050 0.000 1.024 48 L CB 0.212 42.310 42.059 0.066 0.000 1.409 48 L HN 0.297 nan 8.230 nan 0.000 0.580 49 S N -1.549 114.166 115.700 0.026 0.000 2.436 49 S HA 0.001 4.471 4.470 0.001 0.000 0.228 49 S C 1.001 175.607 174.600 0.011 0.000 1.014 49 S CA 0.718 58.930 58.200 0.019 0.000 0.950 49 S CB -0.277 62.934 63.200 0.018 0.000 0.784 49 S HN 0.501 nan 8.310 nan 0.000 0.504 50 T N -3.316 111.242 114.554 0.007 0.000 2.864 50 T HA 0.583 4.934 4.350 0.001 0.000 0.299 50 T C -2.809 171.886 174.700 -0.008 0.000 1.166 50 T CA -1.706 60.394 62.100 -0.002 0.000 1.007 50 T CB 1.414 70.280 68.868 -0.003 0.000 1.219 50 T HN -0.241 nan 8.240 nan 0.000 0.506 51 P HA -0.043 nan 4.420 nan 0.000 0.215 51 P C 0.926 178.213 177.300 -0.022 0.000 1.153 51 P CA 1.093 64.177 63.100 -0.027 0.000 0.853 51 P CB -0.035 31.644 31.700 -0.036 0.000 0.788 52 D N -0.886 119.504 120.400 -0.017 0.000 2.149 52 D HA -0.126 4.515 4.640 0.001 0.000 0.198 52 D C 1.981 178.275 176.300 -0.010 0.000 0.990 52 D CA 1.547 55.538 54.000 -0.014 0.000 0.839 52 D CB -0.756 40.037 40.800 -0.012 0.000 0.948 52 D HN 0.063 nan 8.370 nan 0.000 0.460 53 A N 0.335 123.153 122.820 -0.004 0.000 1.898 53 A HA -0.111 4.210 4.320 0.001 0.000 0.216 53 A C 2.503 180.091 177.584 0.006 0.000 1.181 53 A CA 1.089 53.127 52.037 0.003 0.000 0.620 53 A CB -0.647 18.358 19.000 0.009 0.000 0.819 53 A HN 0.142 nan 8.150 nan 0.000 0.442 54 V N 0.081 119.997 119.914 0.002 0.000 2.295 54 V HA -0.279 3.842 4.120 0.001 0.000 0.246 54 V C 2.657 178.746 176.094 -0.008 0.000 1.049 54 V CA 2.017 64.318 62.300 0.002 0.000 1.024 54 V CB -0.680 31.138 31.823 -0.010 0.000 0.648 54 V HN 0.499 nan 8.190 nan 0.000 0.447 55 M N 0.483 120.073 119.600 -0.017 0.000 2.229 55 M HA -0.011 4.470 4.480 0.001 0.000 0.264 55 M C 2.104 178.393 176.300 -0.020 0.000 1.063 55 M CA 1.844 57.130 55.300 -0.023 0.000 1.114 55 M CB -1.545 31.039 32.600 -0.027 0.000 1.387 55 M HN 0.448 nan 8.290 nan 0.000 0.420 56 G N -0.009 108.782 108.800 -0.015 0.000 3.042 56 G HA2 -0.076 3.885 3.960 0.001 0.000 0.212 56 G HA3 -0.076 3.885 3.960 0.001 0.000 0.212 56 G C 0.613 175.504 174.900 -0.014 0.000 1.166 56 G CA -0.255 44.837 45.100 -0.015 0.000 0.767 56 G HN 0.378 nan 8.290 nan 0.000 0.546 57 N N 1.540 120.235 118.700 -0.008 0.000 2.438 57 N HA 0.084 4.825 4.740 0.001 0.000 0.267 57 N C -1.147 174.344 175.510 -0.031 0.000 1.222 57 N CA -1.469 51.577 53.050 -0.006 0.000 0.930 57 N CB 2.100 40.601 38.487 0.024 0.000 1.083 57 N HN -0.016 nan 8.380 nan 0.000 0.476 58 P HA -0.103 nan 4.420 nan 0.000 0.220 58 P C 0.612 177.841 177.300 -0.118 0.000 1.148 58 P CA 1.275 64.335 63.100 -0.066 0.000 0.803 58 P CB 0.496 32.160 31.700 -0.060 0.000 0.782 59 K N -0.386 119.897 120.400 -0.195 0.000 2.116 59 K HA -0.002 4.318 4.320 0.001 0.000 0.203 59 K C 2.126 178.510 176.600 -0.361 0.000 1.052 59 K CA 0.754 56.771 56.287 -0.449 0.000 0.952 59 K CB -0.516 31.492 32.500 -0.819 0.000 0.729 59 K HN -0.027 nan 8.250 nan 0.000 0.446 60 V N 2.088 121.957 119.914 -0.075 0.000 2.295 60 V HA -0.271 3.850 4.120 0.001 0.000 0.246 60 V C 2.047 178.155 176.094 0.022 0.000 1.049 60 V CA 1.760 64.100 62.300 0.067 0.000 1.024 60 V CB -0.367 31.481 31.823 0.041 0.000 0.648 60 V HN 0.283 nan 8.190 nan 0.000 0.447 61 K N 0.191 120.580 120.400 -0.018 0.000 2.057 61 K HA -0.150 4.170 4.320 0.001 0.000 0.207 61 K C 2.321 178.916 176.600 -0.008 0.000 1.049 61 K CA 1.507 57.782 56.287 -0.019 0.000 0.931 61 K CB -0.470 32.011 32.500 -0.031 0.000 0.714 61 K HN 0.475 nan 8.250 nan 0.000 0.440 62 A N 0.919 123.724 122.820 -0.025 0.000 1.908 62 A HA -0.245 4.075 4.320 0.001 0.000 0.218 62 A C 1.975 179.599 177.584 0.066 0.000 1.181 62 A CA 1.945 53.978 52.037 -0.006 0.000 0.627 62 A CB -0.775 18.193 19.000 -0.054 0.000 0.818 62 A HN 0.373 nan 8.150 nan 0.000 0.445 63 H N -0.471 118.606 119.070 0.012 0.000 2.389 63 H HA 0.028 4.584 4.556 0.001 0.000 0.299 63 H C 2.181 177.561 175.328 0.087 0.000 1.081 63 H CA 1.561 57.679 56.048 0.116 0.000 1.345 63 H CB -0.565 29.360 29.762 0.271 0.000 1.393 63 H HN 0.350 nan 8.280 nan 0.000 0.520 64 G N 0.561 109.372 108.800 0.019 0.000 2.440 64 G HA2 -0.293 3.667 3.960 0.001 0.000 0.218 64 G HA3 -0.293 3.667 3.960 0.001 0.000 0.218 64 G C 1.609 176.490 174.900 -0.032 0.000 1.154 64 G CA 0.934 46.014 45.100 -0.033 0.000 0.767 64 G HN 0.403 nan 8.290 nan 0.000 0.552 65 K N 0.280 120.674 120.400 -0.010 0.000 2.063 65 K HA -0.085 4.236 4.320 0.001 0.000 0.208 65 K C 2.433 179.046 176.600 0.022 0.000 1.048 65 K CA 1.360 57.653 56.287 0.011 0.000 0.928 65 K CB -0.149 32.359 32.500 0.013 0.000 0.713 65 K HN 0.309 nan 8.250 nan 0.000 0.442 66 K N 1.152 121.548 120.400 -0.007 0.000 2.001 66 K HA -0.120 4.201 4.320 0.001 0.000 0.208 66 K C 2.050 178.651 176.600 0.001 0.000 1.048 66 K CA 1.192 57.483 56.287 0.006 0.000 0.932 66 K CB 0.014 32.519 32.500 0.008 0.000 0.715 66 K HN -0.081 nan 8.250 nan 0.000 0.437 67 V N 1.479 121.331 119.914 -0.104 0.000 2.295 67 V HA -0.237 3.884 4.120 0.001 0.000 0.246 67 V C 2.310 178.462 176.094 0.096 0.000 1.049 67 V CA 1.499 63.780 62.300 -0.032 0.000 1.024 67 V CB -0.361 31.392 31.823 -0.118 0.000 0.648 67 V HN 0.334 nan 8.190 nan 0.000 0.447 68 L N 0.823 122.100 121.223 0.092 0.000 2.291 68 L HA 0.078 4.418 4.340 0.001 0.000 0.214 68 L C 2.287 179.346 176.870 0.315 0.000 1.120 68 L CA 1.838 56.803 54.840 0.208 0.000 0.799 68 L CB -0.994 41.157 42.059 0.154 0.000 0.925 68 L HN 0.295 nan 8.230 nan 0.000 0.446 69 G N -1.088 107.838 108.800 0.210 0.000 2.418 69 G HA2 -0.270 3.691 3.960 0.001 0.000 0.217 69 G HA3 -0.270 3.691 3.960 0.001 0.000 0.217 69 G C 1.623 176.653 174.900 0.217 0.000 1.158 69 G CA 0.708 45.931 45.100 0.205 0.000 0.771 69 G HN 0.533 nan 8.290 nan 0.000 0.545 70 A N 0.307 123.256 122.820 0.215 0.000 1.898 70 A HA 0.099 4.419 4.320 0.001 0.000 0.216 70 A C 2.166 179.947 177.584 0.328 0.000 1.181 70 A CA 1.494 53.675 52.037 0.240 0.000 0.620 70 A CB -0.548 18.610 19.000 0.263 0.000 0.819 70 A HN 0.403 nan 8.150 nan 0.000 0.442 71 F N 0.761 120.819 119.950 0.180 0.000 2.095 71 F HA -0.179 4.348 4.527 0.001 0.000 0.298 71 F C 2.724 178.547 175.800 0.037 0.000 1.104 71 F CA 1.939 60.017 58.000 0.129 0.000 1.232 71 F CB -0.358 38.669 39.000 0.045 0.000 0.987 71 F HN 0.239 nan 8.300 nan 0.000 0.475 72 S N 0.041 115.908 115.700 0.278 0.000 2.359 72 S HA -0.226 4.245 4.470 0.001 0.000 0.224 72 S C 1.807 176.400 174.600 -0.012 0.000 1.035 72 S CA 1.899 60.193 58.200 0.156 0.000 1.018 72 S CB -0.639 62.895 63.200 0.557 0.000 0.876 72 S HN 0.495 nan 8.310 nan 0.000 0.448 73 D N 0.666 121.103 120.400 0.061 0.000 2.144 73 D HA -0.025 4.616 4.640 0.001 0.000 0.199 73 D C 2.051 178.322 176.300 -0.049 0.000 0.984 73 D CA 1.212 55.221 54.000 0.016 0.000 0.834 73 D CB -1.026 39.799 40.800 0.041 0.000 0.955 73 D HN 0.547 nan 8.370 nan 0.000 0.465 74 G N 0.681 109.427 108.800 -0.091 0.000 2.448 74 G HA2 -0.184 3.777 3.960 0.001 0.000 0.219 74 G HA3 -0.184 3.777 3.960 0.001 0.000 0.219 74 G C 1.618 176.399 174.900 -0.198 0.000 1.127 74 G CA 0.111 45.124 45.100 -0.144 0.000 0.766 74 G HN 0.287 nan 8.290 nan 0.000 0.552 75 L N 0.511 121.526 121.223 -0.347 0.000 2.456 75 L HA 0.033 4.374 4.340 0.001 0.000 0.224 75 L C 2.924 179.618 176.870 -0.294 0.000 1.148 75 L CA 0.529 55.131 54.840 -0.395 0.000 0.825 75 L CB -0.163 41.561 42.059 -0.557 0.000 0.937 75 L HN 0.304 nan 8.230 nan 0.000 0.450 76 A N -1.795 120.834 122.820 -0.320 0.000 2.251 76 A HA -0.019 4.302 4.320 0.001 0.000 0.209 76 A C 0.928 178.109 177.584 -0.671 0.000 1.187 76 A CA 0.384 52.141 52.037 -0.467 0.000 0.823 76 A CB -0.263 18.413 19.000 -0.541 0.000 0.846 76 A HN 0.427 nan 8.150 nan 0.000 0.486 77 H N -0.578 118.396 119.070 -0.160 0.000 2.674 77 H HA 0.268 4.824 4.556 0.001 0.000 0.235 77 H C 0.694 175.944 175.328 -0.130 0.000 1.330 77 H CA -0.330 55.630 56.048 -0.146 0.000 1.052 77 H CB 0.017 29.669 29.762 -0.184 0.000 1.954 77 H HN 0.300 nan 8.280 nan 0.000 0.566 78 L N -0.158 121.024 121.223 -0.069 0.000 2.265 78 L HA -0.121 4.220 4.340 0.001 0.000 0.215 78 L C 1.143 177.997 176.870 -0.027 0.000 1.117 78 L CA 1.177 55.975 54.840 -0.069 0.000 0.782 78 L CB 0.110 42.105 42.059 -0.107 0.000 0.914 78 L HN 0.125 nan 8.230 nan 0.000 0.441 79 D N -0.737 119.648 120.400 -0.024 0.000 2.328 79 D HA -0.003 4.638 4.640 0.001 0.000 0.221 79 D C 0.374 176.666 176.300 -0.014 0.000 1.072 79 D CA 0.444 54.430 54.000 -0.024 0.000 0.850 79 D CB 0.156 40.929 40.800 -0.046 0.000 0.922 79 D HN 0.161 nan 8.370 nan 0.000 0.516 80 N N 0.347 119.046 118.700 -0.002 0.000 2.620 80 N HA 0.089 4.830 4.740 0.001 0.000 0.277 80 N C 0.810 176.300 175.510 -0.034 0.000 1.726 80 N CA -0.026 53.010 53.050 -0.023 0.000 0.840 80 N CB -0.036 38.427 38.487 -0.039 0.000 1.379 80 N HN -0.118 nan 8.380 nan 0.000 0.506 81 L N 0.119 121.346 121.223 0.007 0.000 2.083 81 L HA -0.069 4.272 4.340 0.001 0.000 0.209 81 L C 2.047 178.977 176.870 0.099 0.000 1.083 81 L CA 1.073 55.962 54.840 0.081 0.000 0.752 81 L CB -0.124 42.004 42.059 0.115 0.000 0.899 81 L HN 0.285 nan 8.230 nan 0.000 0.433 82 K N 0.050 120.459 120.400 0.015 0.000 2.026 82 K HA -0.133 4.188 4.320 0.001 0.000 0.208 82 K C 2.156 178.763 176.600 0.011 0.000 1.048 82 K CA 1.408 57.692 56.287 -0.006 0.000 0.929 82 K CB -0.519 31.890 32.500 -0.152 0.000 0.713 82 K HN 0.395 nan 8.250 nan 0.000 0.439 83 G N 0.577 109.352 108.800 -0.042 0.000 2.421 83 G HA2 -0.242 3.719 3.960 0.001 0.000 0.216 83 G HA3 -0.242 3.719 3.960 0.001 0.000 0.216 83 G C 1.490 176.308 174.900 -0.136 0.000 1.171 83 G CA 1.332 46.390 45.100 -0.070 0.000 0.775 83 G HN 0.222 nan 8.290 nan 0.000 0.543 84 T N 0.622 115.031 114.554 -0.241 0.000 2.759 84 T HA -0.078 4.273 4.350 0.001 0.000 0.269 84 T C 1.691 176.093 174.700 -0.497 0.000 1.042 84 T CA 1.014 62.828 62.100 -0.477 0.000 1.140 84 T CB -0.280 68.173 68.868 -0.690 0.000 0.864 84 T HN 0.301 nan 8.240 nan 0.000 0.455 85 F N 0.231 120.130 119.950 -0.085 0.000 2.664 85 F HA 0.489 5.016 4.527 0.001 0.000 0.303 85 F C 2.092 177.881 175.800 -0.019 0.000 1.092 85 F CA -0.455 57.505 58.000 -0.066 0.000 1.305 85 F CB -0.115 38.823 39.000 -0.103 0.000 1.054 85 F HN 0.070 nan 8.300 nan 0.000 0.565 86 A N 0.305 123.198 122.820 0.122 0.000 1.873 86 A HA -0.215 4.105 4.320 0.001 0.000 0.218 86 A C 2.260 179.909 177.584 0.109 0.000 1.193 86 A CA 2.644 54.755 52.037 0.123 0.000 0.629 86 A CB -1.164 17.885 19.000 0.082 0.000 0.826 86 A HN 0.301 nan 8.150 nan 0.000 0.447 87 T N 0.266 114.864 114.554 0.073 0.000 2.821 87 T HA -0.026 4.324 4.350 0.001 0.000 0.267 87 T C 1.797 176.564 174.700 0.111 0.000 1.046 87 T CA 1.277 63.418 62.100 0.068 0.000 1.139 87 T CB -0.330 68.559 68.868 0.035 0.000 0.871 87 T HN 0.335 nan 8.240 nan 0.000 0.454 88 L N 0.884 122.203 121.223 0.159 0.000 2.131 88 L HA -0.100 4.241 4.340 0.001 0.000 0.210 88 L C 2.874 179.919 176.870 0.290 0.000 1.092 88 L CA 0.921 55.911 54.840 0.251 0.000 0.759 88 L CB -0.507 41.724 42.059 0.288 0.000 0.903 88 L HN 0.301 nan 8.230 nan 0.000 0.435 89 S N -0.219 115.600 115.700 0.199 0.000 2.356 89 S HA -0.274 4.197 4.470 0.001 0.000 0.223 89 S C 1.959 176.634 174.600 0.126 0.000 1.032 89 S CA 1.804 60.134 58.200 0.217 0.000 1.005 89 S CB -0.146 63.191 63.200 0.230 0.000 0.867 89 S HN 0.483 nan 8.310 nan 0.000 0.449 90 E N -0.064 120.187 120.200 0.084 0.000 2.085 90 E HA -0.203 4.147 4.350 0.001 0.000 0.194 90 E C 2.154 178.742 176.600 -0.020 0.000 0.994 90 E CA 1.489 57.900 56.400 0.017 0.000 0.801 90 E CB -0.311 29.413 29.700 0.040 0.000 0.743 90 E HN 0.499 nan 8.360 nan 0.000 0.453 91 L N 0.625 121.871 121.223 0.037 0.000 2.017 91 L HA -0.174 4.167 4.340 0.001 0.000 0.208 91 L C 2.086 178.911 176.870 -0.075 0.000 1.073 91 L CA 2.141 56.972 54.840 -0.014 0.000 0.745 91 L CB -0.564 41.505 42.059 0.017 0.000 0.894 91 L HN 0.188 nan 8.230 nan 0.000 0.432 92 H N -2.184 116.874 119.070 -0.020 0.000 2.421 92 H HA -0.155 4.402 4.556 0.001 0.000 0.298 92 H C 2.335 177.577 175.328 -0.143 0.000 1.087 92 H CA 1.651 57.724 56.048 0.041 0.000 1.330 92 H CB -0.475 29.503 29.762 0.361 0.000 1.388 92 H HN 0.550 nan 8.280 nan 0.000 0.526 93 C N 0.256 119.316 119.300 -0.399 0.000 2.543 93 C HA -0.083 4.378 4.460 0.001 0.000 0.281 93 C C 2.260 177.020 174.990 -0.383 0.000 1.276 93 C CA 0.978 59.547 59.018 -0.747 0.000 1.700 93 C CB -0.436 26.580 27.740 -1.207 0.000 2.093 93 C HN 0.531 nan 8.230 nan 0.000 0.488 94 D N 0.281 120.513 120.400 -0.279 0.000 2.149 94 D HA -0.039 4.602 4.640 0.001 0.000 0.201 94 D C 2.194 178.333 176.300 -0.269 0.000 0.972 94 D CA 1.129 55.032 54.000 -0.160 0.000 0.835 94 D CB -0.210 40.568 40.800 -0.036 0.000 0.966 94 D HN 0.518 nan 8.370 nan 0.000 0.476 95 K N -0.352 119.826 120.400 -0.370 0.000 2.367 95 K HA 0.252 4.572 4.320 0.001 0.000 0.198 95 K C 2.094 178.334 176.600 -0.600 0.000 1.132 95 K CA 0.071 56.130 56.287 -0.381 0.000 0.941 95 K CB 0.358 32.758 32.500 -0.167 0.000 1.052 95 K HN 0.154 nan 8.250 nan 0.000 0.507 96 L N 0.556 121.475 121.223 -0.505 0.000 2.416 96 L HA 0.117 4.457 4.340 0.001 0.000 0.216 96 L C -0.235 176.541 176.870 -0.158 0.000 1.098 96 L CA 0.124 54.781 54.840 -0.304 0.000 0.840 96 L CB -0.460 41.425 42.059 -0.288 0.000 0.981 96 L HN 0.308 nan 8.230 nan 0.000 0.462 97 H N -0.899 118.209 119.070 0.062 0.000 2.770 97 H HA -0.105 4.452 4.556 0.001 0.000 0.309 97 H C -0.225 175.256 175.328 0.255 0.000 1.206 97 H CA 0.144 56.270 56.048 0.131 0.000 1.147 97 H CB -2.201 27.624 29.762 0.105 0.000 1.422 97 H HN 0.071 nan 8.280 nan 0.000 0.420 98 V N 1.710 121.764 119.914 0.233 0.000 2.368 98 V HA 0.019 4.139 4.120 0.001 0.000 0.266 98 V C 1.040 177.188 176.094 0.090 0.000 1.045 98 V CA -0.492 61.846 62.300 0.064 0.000 0.899 98 V CB 1.518 33.231 31.823 -0.183 0.000 1.006 98 V HN 0.295 nan 8.190 nan 0.000 0.470 99 D N 7.944 128.404 120.400 0.101 0.000 2.487 99 D HA 0.040 4.681 4.640 0.001 0.000 0.243 99 D C -1.496 174.572 176.300 -0.387 0.000 1.154 99 D CA -1.525 52.444 54.000 -0.051 0.000 0.876 99 D CB 1.748 42.568 40.800 0.033 0.000 1.161 99 D HN 0.234 nan 8.370 nan 0.000 0.478 100 P HA -0.130 nan 4.420 nan 0.000 0.223 100 P C 0.951 177.994 177.300 -0.429 0.000 1.144 100 P CA 0.765 63.449 63.100 -0.693 0.000 0.783 100 P CB 0.260 31.685 31.700 -0.459 0.000 0.771 101 E N 0.291 120.339 120.200 -0.253 0.000 2.171 101 E HA -0.219 4.132 4.350 0.001 0.000 0.197 101 E C 1.766 178.277 176.600 -0.148 0.000 0.997 101 E CA 1.366 57.686 56.400 -0.134 0.000 0.810 101 E CB -0.967 28.699 29.700 -0.056 0.000 0.738 101 E HN 0.159 nan 8.360 nan 0.000 0.467 102 N N -0.372 118.181 118.700 -0.246 0.000 2.149 102 N HA -0.167 4.574 4.740 0.001 0.000 0.188 102 N C 1.444 176.871 175.510 -0.138 0.000 1.019 102 N CA 1.323 54.253 53.050 -0.200 0.000 0.857 102 N CB -0.351 37.989 38.487 -0.245 0.000 0.997 102 N HN 0.255 nan 8.380 nan 0.000 0.426 103 F N 1.683 121.597 119.950 -0.060 0.000 2.171 103 F HA -0.011 4.517 4.527 0.001 0.000 0.300 103 F C 2.402 178.163 175.800 -0.064 0.000 1.090 103 F CA 0.676 58.627 58.000 -0.082 0.000 1.293 103 F CB -0.531 38.392 39.000 -0.127 0.000 1.013 103 F HN -0.018 nan 8.300 nan 0.000 0.486 104 R N 0.190 120.740 120.500 0.084 0.000 2.073 104 R HA -0.035 4.305 4.340 0.001 0.000 0.229 104 R C 2.264 178.558 176.300 -0.011 0.000 1.120 104 R CA 1.013 57.134 56.100 0.035 0.000 0.967 104 R CB -0.913 29.390 30.300 0.006 0.000 0.862 104 R HN 0.331 nan 8.270 nan 0.000 0.436 105 L N 0.773 121.948 121.223 -0.080 0.000 2.046 105 L HA -0.192 4.149 4.340 0.001 0.000 0.208 105 L C 2.501 179.350 176.870 -0.035 0.000 1.077 105 L CA 0.765 55.494 54.840 -0.185 0.000 0.747 105 L CB -0.486 41.347 42.059 -0.377 0.000 0.896 105 L HN 0.139 nan 8.230 nan 0.000 0.432 106 L N 0.346 121.577 121.223 0.014 0.000 2.046 106 L HA -0.071 4.270 4.340 0.001 0.000 0.208 106 L C 2.363 179.242 176.870 0.014 0.000 1.077 106 L CA 2.069 56.931 54.840 0.037 0.000 0.747 106 L CB -1.091 41.005 42.059 0.062 0.000 0.896 106 L HN 0.132 nan 8.230 nan 0.000 0.432 107 G N -0.726 108.091 108.800 0.029 0.000 2.440 107 G HA2 -0.320 3.641 3.960 0.001 0.000 0.218 107 G HA3 -0.320 3.641 3.960 0.001 0.000 0.218 107 G C 1.449 176.385 174.900 0.061 0.000 1.154 107 G CA 0.864 45.988 45.100 0.039 0.000 0.767 107 G HN 0.452 nan 8.290 nan 0.000 0.552 108 N N 0.365 119.104 118.700 0.065 0.000 2.084 108 N HA -0.099 4.642 4.740 0.001 0.000 0.190 108 N C 2.345 177.911 175.510 0.093 0.000 1.030 108 N CA 1.184 54.289 53.050 0.092 0.000 0.849 108 N CB -0.628 37.917 38.487 0.097 0.000 1.012 108 N HN 0.195 nan 8.380 nan 0.000 0.423 109 V N 1.369 121.340 119.914 0.094 0.000 2.358 109 V HA -0.157 3.964 4.120 0.001 0.000 0.246 109 V C 2.346 178.441 176.094 0.001 0.000 1.047 109 V CA 0.944 63.282 62.300 0.062 0.000 1.035 109 V CB -0.523 31.343 31.823 0.073 0.000 0.658 109 V HN 0.193 nan 8.190 nan 0.000 0.452 110 L N 0.084 121.296 121.223 -0.018 0.000 2.017 110 L HA -0.118 4.222 4.340 0.001 0.000 0.208 110 L C 2.374 179.209 176.870 -0.059 0.000 1.073 110 L CA 1.888 56.692 54.840 -0.059 0.000 0.745 110 L CB -0.579 41.408 42.059 -0.119 0.000 0.894 110 L HN 0.128 nan 8.230 nan 0.000 0.432 111 V N -1.058 118.861 119.914 0.008 0.000 2.332 111 V HA -0.377 3.744 4.120 0.001 0.000 0.248 111 V C 2.657 178.679 176.094 -0.120 0.000 1.055 111 V CA 1.968 64.278 62.300 0.016 0.000 1.038 111 V CB -0.918 31.026 31.823 0.202 0.000 0.651 111 V HN 0.654 nan 8.190 nan 0.000 0.450 112 C N -0.710 118.568 119.300 -0.036 0.000 2.429 112 C HA -0.104 4.357 4.460 0.001 0.000 0.277 112 C C 2.750 177.688 174.990 -0.088 0.000 1.262 112 C CA 0.874 59.865 59.018 -0.045 0.000 1.733 112 C CB -0.847 26.884 27.740 -0.015 0.000 2.010 112 C HN 0.454 nan 8.230 nan 0.000 0.483 113 V N 0.972 120.831 119.914 -0.091 0.000 2.343 113 V HA -0.210 3.911 4.120 0.001 0.000 0.247 113 V C 2.326 178.343 176.094 -0.128 0.000 1.051 113 V CA 1.802 64.060 62.300 -0.070 0.000 1.036 113 V CB -0.628 31.147 31.823 -0.080 0.000 0.654 113 V HN 0.550 nan 8.190 nan 0.000 0.451 114 L N 0.163 121.222 121.223 -0.273 0.000 2.046 114 L HA -0.174 4.167 4.340 0.001 0.000 0.208 114 L C 2.751 179.324 176.870 -0.495 0.000 1.077 114 L CA 1.620 56.238 54.840 -0.370 0.000 0.747 114 L CB -0.856 40.799 42.059 -0.673 0.000 0.896 114 L HN 0.362 nan 8.230 nan 0.000 0.432 115 A N -1.044 121.342 122.820 -0.723 0.000 1.902 115 A HA -0.280 4.041 4.320 0.001 0.000 0.217 115 A C 2.254 179.837 177.584 -0.001 0.000 1.181 115 A CA 1.744 53.596 52.037 -0.308 0.000 0.623 115 A CB -0.973 17.989 19.000 -0.064 0.000 0.818 115 A HN 0.527 nan 8.150 nan 0.000 0.443 116 H N -2.158 116.843 119.070 -0.116 0.000 2.321 116 H HA -0.217 4.339 4.556 0.001 0.000 0.300 116 H C 2.194 177.466 175.328 -0.092 0.000 1.087 116 H CA 1.969 57.972 56.048 -0.075 0.000 1.319 116 H CB -0.065 29.651 29.762 -0.075 0.000 1.379 116 H HN 0.724 nan 8.280 nan 0.000 0.501 117 H N -0.610 118.290 119.070 -0.282 0.000 2.357 117 H HA -0.087 4.470 4.556 0.001 0.000 0.301 117 H C 1.498 176.522 175.328 -0.508 0.000 1.082 117 H CA 2.008 57.751 56.048 -0.508 0.000 1.342 117 H CB -0.200 29.170 29.762 -0.654 0.000 1.389 117 H HN 0.269 nan 8.280 nan 0.000 0.511 118 F N -0.431 119.438 119.950 -0.135 0.000 2.746 118 F HA 0.215 4.743 4.527 0.001 0.000 0.297 118 F C 1.976 177.752 175.800 -0.040 0.000 1.113 118 F CA 0.308 58.249 58.000 -0.098 0.000 1.367 118 F CB 0.318 39.346 39.000 0.047 0.000 1.111 118 F HN 0.480 nan 8.300 nan 0.000 0.590 119 G N 1.990 110.862 108.800 0.120 0.000 2.611 119 G HA2 -0.461 3.499 3.960 0.001 0.000 0.301 119 G HA3 -0.461 3.499 3.960 0.001 0.000 0.301 119 G C 1.225 176.230 174.900 0.175 0.000 1.233 119 G CA 0.686 45.850 45.100 0.108 0.000 0.993 119 G HN 0.447 nan 8.290 nan 0.000 0.553 120 K N 0.774 121.246 120.400 0.120 0.000 2.281 120 K HA 0.009 4.330 4.320 0.001 0.000 0.203 120 K C 1.938 178.612 176.600 0.123 0.000 1.046 120 K CA 2.049 58.402 56.287 0.110 0.000 0.938 120 K CB -0.147 32.394 32.500 0.068 0.000 0.737 120 K HN 0.642 nan 8.250 nan 0.000 0.458 121 E N 0.248 120.539 120.200 0.153 0.000 2.338 121 E HA -0.105 4.246 4.350 0.001 0.000 0.197 121 E C -0.111 176.579 176.600 0.150 0.000 1.007 121 E CA 0.313 56.789 56.400 0.128 0.000 0.849 121 E CB -0.039 29.741 29.700 0.134 0.000 0.774 121 E HN 0.275 nan 8.360 nan 0.000 0.506 122 F N 2.961 122.947 119.950 0.060 0.000 2.640 122 F HA 0.029 4.557 4.527 0.002 0.000 0.354 122 F C 0.560 176.391 175.800 0.053 0.000 1.213 122 F CA -0.406 57.622 58.000 0.046 0.000 1.314 122 F CB -0.506 38.550 39.000 0.093 0.000 1.679 122 F HN -0.228 nan 8.300 nan 0.000 0.622 123 T N 1.436 115.926 114.554 -0.105 0.000 2.802 123 T HA 0.151 4.502 4.350 0.001 0.000 0.305 123 T C -1.524 173.061 174.700 -0.192 0.000 1.053 123 T CA -1.336 60.709 62.100 -0.093 0.000 1.058 123 T CB 0.964 69.797 68.868 -0.059 0.000 0.988 123 T HN 0.156 nan 8.240 nan 0.000 0.539 124 P HA -0.046 nan 4.420 nan 0.000 0.216 124 P C -1.461 175.768 177.300 -0.119 0.000 1.153 124 P CA 1.329 64.372 63.100 -0.096 0.000 0.858 124 P CB -1.105 30.573 31.700 -0.036 0.000 0.789 125 P HA -0.071 nan 4.420 nan 0.000 0.219 125 P C 1.575 178.812 177.300 -0.105 0.000 1.150 125 P CA 0.926 63.979 63.100 -0.078 0.000 0.814 125 P CB -0.389 31.281 31.700 -0.051 0.000 0.787 126 V N 0.136 119.951 119.914 -0.166 0.000 2.358 126 V HA -0.267 3.854 4.120 0.001 0.000 0.246 126 V C 2.729 178.658 176.094 -0.276 0.000 1.047 126 V CA 1.894 64.090 62.300 -0.173 0.000 1.035 126 V CB -1.232 30.471 31.823 -0.200 0.000 0.658 126 V HN 0.189 nan 8.190 nan 0.000 0.452 127 Q N 0.145 119.566 119.800 -0.633 0.000 2.061 127 Q HA -0.249 4.092 4.340 0.001 0.000 0.204 127 Q C 2.266 178.235 176.000 -0.050 0.000 0.984 127 Q CA 2.194 57.694 55.803 -0.505 0.000 0.846 127 Q CB -0.317 28.192 28.738 -0.382 0.000 0.902 127 Q HN 0.614 nan 8.270 nan 0.000 0.421 128 A N 0.827 123.611 122.820 -0.060 0.000 1.908 128 A HA -0.180 4.140 4.320 0.001 0.000 0.218 128 A C 2.292 179.885 177.584 0.015 0.000 1.181 128 A CA 1.917 53.952 52.037 -0.004 0.000 0.627 128 A CB -1.032 17.956 19.000 -0.020 0.000 0.818 128 A HN 0.598 nan 8.150 nan 0.000 0.445 129 A N -1.666 121.153 122.820 -0.001 0.000 1.902 129 A HA -0.079 4.242 4.320 0.001 0.000 0.217 129 A C 2.091 179.649 177.584 -0.043 0.000 1.181 129 A CA 1.536 53.549 52.037 -0.039 0.000 0.623 129 A CB -0.799 18.155 19.000 -0.076 0.000 0.818 129 A HN 0.579 nan 8.150 nan 0.000 0.443 130 Y N 0.332 120.672 120.300 0.067 0.000 2.293 130 Y HA -0.189 4.361 4.550 0.001 0.000 0.291 130 Y C 2.821 178.811 175.900 0.150 0.000 1.137 130 Y CA 1.640 59.840 58.100 0.166 0.000 1.202 130 Y CB -0.001 38.661 38.460 0.337 0.000 0.990 130 Y HN 0.342 nan 8.280 nan 0.000 0.537 131 Q N 0.412 120.350 119.800 0.230 0.000 2.119 131 Q HA -0.184 4.156 4.340 0.001 0.000 0.201 131 Q C 1.997 178.051 176.000 0.090 0.000 0.972 131 Q CA 1.303 57.201 55.803 0.158 0.000 0.847 131 Q CB -0.272 28.535 28.738 0.116 0.000 0.903 131 Q HN 0.515 nan 8.270 nan 0.000 0.433 132 K N 0.097 120.524 120.400 0.044 0.000 2.057 132 K HA -0.091 4.229 4.320 0.001 0.000 0.207 132 K C 2.232 178.828 176.600 -0.005 0.000 1.049 132 K CA 1.202 57.489 56.287 -0.001 0.000 0.931 132 K CB -0.076 32.407 32.500 -0.029 0.000 0.714 132 K HN -0.018 nan 8.250 nan 0.000 0.440 133 V N 1.383 121.292 119.914 -0.009 0.000 2.261 133 V HA -0.227 3.894 4.120 0.001 0.000 0.246 133 V C 2.392 178.526 176.094 0.067 0.000 1.047 133 V CA 1.957 64.239 62.300 -0.031 0.000 1.015 133 V CB -0.486 31.265 31.823 -0.120 0.000 0.642 133 V HN 0.250 nan 8.190 nan 0.000 0.446 134 V N -0.803 119.218 119.914 0.177 0.000 2.515 134 V HA -0.091 4.030 4.120 0.001 0.000 0.250 134 V C 2.462 178.615 176.094 0.098 0.000 1.058 134 V CA 1.768 64.193 62.300 0.209 0.000 1.064 134 V CB -1.336 30.617 31.823 0.217 0.000 0.675 134 V HN 0.377 nan 8.190 nan 0.000 0.461 135 A N 1.513 124.372 122.820 0.065 0.000 1.902 135 A HA 0.049 4.369 4.320 0.001 0.000 0.217 135 A C 2.408 179.989 177.584 -0.005 0.000 1.181 135 A CA 2.023 54.077 52.037 0.027 0.000 0.623 135 A CB -1.526 17.483 19.000 0.016 0.000 0.818 135 A HN 0.696 nan 8.150 nan 0.000 0.443 136 G N -0.609 108.181 108.800 -0.017 0.000 2.418 136 G HA2 -0.110 3.850 3.960 0.001 0.000 0.217 136 G HA3 -0.110 3.850 3.960 0.001 0.000 0.217 136 G C 1.509 176.372 174.900 -0.062 0.000 1.158 136 G CA 1.277 46.353 45.100 -0.039 0.000 0.771 136 G HN 0.321 nan 8.290 nan 0.000 0.545 137 V N 1.483 121.345 119.914 -0.087 0.000 2.358 137 V HA -0.089 4.032 4.120 0.001 0.000 0.246 137 V C 3.316 179.228 176.094 -0.303 0.000 1.047 137 V CA 1.950 64.106 62.300 -0.240 0.000 1.035 137 V CB -0.805 30.882 31.823 -0.227 0.000 0.658 137 V HN 0.474 nan 8.190 nan 0.000 0.452 138 A N 0.550 123.284 122.820 -0.143 0.000 1.877 138 A HA -0.306 4.015 4.320 0.001 0.000 0.216 138 A C 2.070 179.621 177.584 -0.054 0.000 1.186 138 A CA 2.389 54.377 52.037 -0.083 0.000 0.620 138 A CB -0.932 18.106 19.000 0.064 0.000 0.822 138 A HN 0.642 nan 8.150 nan 0.000 0.443 139 N N 0.035 118.716 118.700 -0.032 0.000 2.104 139 N HA -0.106 4.635 4.740 0.001 0.000 0.190 139 N C 1.713 177.231 175.510 0.013 0.000 1.024 139 N CA 1.978 55.029 53.050 0.002 0.000 0.853 139 N CB -0.311 38.172 38.487 -0.007 0.000 1.008 139 N HN 0.369 nan 8.380 nan 0.000 0.424 140 A N 0.300 123.094 122.820 -0.043 0.000 1.898 140 A HA -0.025 4.296 4.320 0.001 0.000 0.216 140 A C 2.211 179.802 177.584 0.011 0.000 1.181 140 A CA 0.937 52.977 52.037 0.006 0.000 0.620 140 A CB -0.751 18.286 19.000 0.063 0.000 0.819 140 A HN 0.379 nan 8.150 nan 0.000 0.442 141 L N -1.026 120.064 121.223 -0.222 0.000 2.275 141 L HA -0.095 4.245 4.340 0.001 0.000 0.215 141 L C 2.674 179.581 176.870 0.062 0.000 1.119 141 L CA 0.775 55.419 54.840 -0.325 0.000 0.790 141 L CB -0.204 41.160 42.059 -1.157 0.000 0.919 141 L HN 0.440 nan 8.230 nan 0.000 0.443 142 A N -2.085 120.797 122.820 0.104 0.000 2.238 142 A HA -0.116 4.205 4.320 0.001 0.000 0.210 142 A C 2.072 179.820 177.584 0.273 0.000 1.179 142 A CA 0.175 52.277 52.037 0.108 0.000 0.827 142 A CB -0.645 18.344 19.000 -0.018 0.000 0.856 142 A HN 0.420 nan 8.150 nan 0.000 0.488 143 H N 0.118 119.292 119.070 0.174 0.000 2.462 143 H HA 0.022 4.578 4.556 0.001 0.000 0.292 143 H C 0.623 176.071 175.328 0.198 0.000 1.049 143 H CA 1.137 57.274 56.048 0.149 0.000 1.334 143 H CB 0.305 30.126 29.762 0.098 0.000 1.404 143 H HN 0.173 nan 8.280 nan 0.000 0.544 144 K N 0.544 121.066 120.400 0.204 0.000 2.417 144 K HA 0.027 4.347 4.320 0.001 0.000 0.196 144 K C -0.331 176.388 176.600 0.198 0.000 1.023 144 K CA -0.224 56.135 56.287 0.120 0.000 1.122 144 K CB -0.453 32.125 32.500 0.129 0.000 0.850 144 K HN 0.299 nan 8.250 nan 0.000 0.521 145 Y N 1.503 121.852 120.300 0.083 0.000 2.578 145 Y HA -0.064 4.487 4.550 0.001 0.000 0.339 145 Y C 1.238 177.193 175.900 0.092 0.000 1.231 145 Y CA 0.362 58.500 58.100 0.063 0.000 1.461 145 Y CB 0.420 38.907 38.460 0.045 0.000 1.323 145 Y HN 0.313 nan 8.280 nan 0.000 0.590 146 H N 0.000 119.136 119.070 0.110 0.000 2.539 146 H HA 0.000 4.557 4.556 0.001 0.000 0.296 146 H CA 0.000 56.086 56.048 0.063 0.000 1.023 146 H CB 0.000 29.771 29.762 0.016 0.000 1.292 146 H HN 0.000 nan 8.280 nan 0.000 0.496