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 1hgc_1_D 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 0.000 175.986 176.094 -0.180 0.000 1.182 1 V CA 0.000 62.139 62.300 -0.269 0.000 1.235 1 V CB 0.000 31.723 31.823 -0.167 0.000 1.184 2 H N 4.073 123.120 119.070 -0.038 0.000 3.109 2 H HA 0.692 5.249 4.556 0.001 0.000 0.266 2 H C -0.465 174.836 175.328 -0.045 0.000 1.334 2 H CA -0.219 55.807 56.048 -0.038 0.000 1.456 2 H CB 0.822 30.568 29.762 -0.028 0.000 1.587 2 H HN 0.540 nan 8.280 nan 0.000 0.500 3 L N 1.814 123.074 121.223 0.062 0.000 2.334 3 L HA 0.271 4.612 4.340 0.002 0.000 0.273 3 L C 0.890 177.761 176.870 0.001 0.000 1.013 3 L CA -0.345 54.493 54.840 -0.002 0.000 0.816 3 L CB 1.889 43.914 42.059 -0.056 0.000 1.278 3 L HN 0.401 nan 8.230 nan 0.000 0.431 4 T N 2.845 117.390 114.554 -0.015 0.000 2.754 4 T HA 0.216 4.567 4.350 0.002 0.000 0.286 4 T C -1.912 172.769 174.700 -0.031 0.000 0.997 4 T CA -0.746 61.341 62.100 -0.021 0.000 0.982 4 T CB 0.886 69.740 68.868 -0.023 0.000 1.027 4 T HN 0.465 nan 8.240 nan 0.000 0.529 5 P HA 0.135 nan 4.420 nan 0.000 0.230 5 P C 1.009 178.288 177.300 -0.034 0.000 1.168 5 P CA 0.427 63.507 63.100 -0.033 0.000 0.793 5 P CB 0.294 31.978 31.700 -0.027 0.000 0.851 6 E N 0.086 120.267 120.200 -0.032 0.000 2.216 6 E HA -0.098 4.253 4.350 0.002 0.000 0.192 6 E C 1.856 178.431 176.600 -0.042 0.000 0.988 6 E CA 0.929 57.310 56.400 -0.031 0.000 0.834 6 E CB -0.391 29.294 29.700 -0.025 0.000 0.772 6 E HN 0.284 nan 8.360 nan 0.000 0.479 7 E N 0.295 120.465 120.200 -0.050 0.000 2.028 7 E HA -0.140 4.211 4.350 0.002 0.000 0.190 7 E C 1.877 178.417 176.600 -0.100 0.000 0.984 7 E CA 1.099 57.455 56.400 -0.073 0.000 0.800 7 E CB -0.050 29.610 29.700 -0.067 0.000 0.758 7 E HN 0.230 nan 8.360 nan 0.000 0.448 8 K N 1.006 121.355 120.400 -0.085 0.000 2.097 8 K HA -0.110 4.212 4.320 0.002 0.000 0.206 8 K C 2.385 178.940 176.600 -0.075 0.000 1.049 8 K CA 1.591 57.820 56.287 -0.097 0.000 0.933 8 K CB -0.386 32.067 32.500 -0.079 0.000 0.717 8 K HN 0.033 nan 8.250 nan 0.000 0.442 9 S N 1.241 116.911 115.700 -0.051 0.000 2.423 9 S HA -0.030 4.441 4.470 0.002 0.000 0.231 9 S C 2.216 176.805 174.600 -0.018 0.000 1.014 9 S CA 0.735 58.918 58.200 -0.028 0.000 0.965 9 S CB -0.150 63.037 63.200 -0.021 0.000 0.785 9 S HN 0.371 nan 8.310 nan 0.000 0.495 10 A N 0.522 123.321 122.820 -0.034 0.000 2.132 10 A HA 0.401 4.722 4.320 0.002 0.000 0.213 10 A C 2.183 179.773 177.584 0.009 0.000 1.154 10 A CA 0.627 52.656 52.037 -0.012 0.000 0.753 10 A CB -0.500 18.484 19.000 -0.028 0.000 0.826 10 A HN 0.410 nan 8.150 nan 0.000 0.469 11 V N -0.740 119.122 119.914 -0.087 0.000 2.255 11 V HA -0.186 3.935 4.120 0.002 0.000 0.243 11 V C 2.740 178.893 176.094 0.098 0.000 1.038 11 V CA 2.570 64.738 62.300 -0.220 0.000 1.008 11 V CB -0.873 30.682 31.823 -0.446 0.000 0.645 11 V HN 0.539 nan 8.190 nan 0.000 0.449 12 T N 0.316 114.895 114.554 0.042 0.000 2.665 12 T HA -0.260 4.091 4.350 0.002 0.000 0.268 12 T C 1.927 176.735 174.700 0.180 0.000 1.035 12 T CA 1.905 64.078 62.100 0.122 0.000 1.151 12 T CB -0.452 68.437 68.868 0.036 0.000 0.862 12 T HN 0.569 nan 8.240 nan 0.000 0.438 13 A N 0.448 123.334 122.820 0.110 0.000 1.972 13 A HA 0.045 4.366 4.320 0.002 0.000 0.219 13 A C 2.212 179.839 177.584 0.073 0.000 1.169 13 A CA 1.362 53.448 52.037 0.081 0.000 0.635 13 A CB -0.535 18.490 19.000 0.041 0.000 0.810 13 A HN 0.546 nan 8.150 nan 0.000 0.446 14 L N -2.398 118.892 121.223 0.112 0.000 2.416 14 L HA 0.117 4.458 4.340 0.002 0.000 0.216 14 L C 2.101 178.987 176.870 0.026 0.000 1.098 14 L CA 0.308 55.098 54.840 -0.083 0.000 0.840 14 L CB -0.207 41.750 42.059 -0.170 0.000 0.981 14 L HN 0.655 nan 8.230 nan 0.000 0.462 15 W N 0.940 122.300 121.300 0.102 0.000 2.374 15 W HA -0.148 4.513 4.660 0.003 0.000 0.288 15 W C 1.802 178.389 176.519 0.113 0.000 1.218 15 W CA 1.405 58.851 57.345 0.169 0.000 1.245 15 W CB -0.155 29.448 29.460 0.238 0.000 1.126 15 W HN 0.390 nan 8.180 nan 0.000 0.545 16 G N 0.836 109.711 108.800 0.125 0.000 2.462 16 G HA2 -0.282 3.680 3.960 0.002 0.000 0.220 16 G HA3 -0.282 3.680 3.960 0.002 0.000 0.220 16 G C 1.315 176.207 174.900 -0.014 0.000 1.121 16 G CA 0.785 45.913 45.100 0.047 0.000 0.758 16 G HN 0.334 nan 8.290 nan 0.000 0.559 17 K N 0.366 120.765 120.400 -0.002 0.000 2.397 17 K HA 0.296 4.617 4.320 0.002 0.000 0.202 17 K C -0.253 176.399 176.600 0.087 0.000 1.022 17 K CA -0.282 56.055 56.287 0.084 0.000 1.141 17 K CB 1.129 33.762 32.500 0.222 0.000 0.857 17 K HN 0.108 nan 8.250 nan 0.000 0.514 18 V N 2.931 122.746 119.914 -0.164 0.000 2.530 18 V HA 0.027 4.149 4.120 0.002 0.000 0.282 18 V C 0.242 176.151 176.094 -0.309 0.000 1.048 18 V CA -0.797 61.292 62.300 -0.352 0.000 0.997 18 V CB 0.922 32.176 31.823 -0.949 0.000 0.987 18 V HN 0.308 nan 8.190 nan 0.000 0.477 19 N N 4.800 123.340 118.700 -0.266 0.000 2.645 19 N HA 0.133 4.874 4.740 0.002 0.000 0.233 19 N C 0.639 176.010 175.510 -0.231 0.000 1.058 19 N CA -0.080 52.858 53.050 -0.186 0.000 0.942 19 N CB 1.505 39.920 38.487 -0.119 0.000 1.210 19 N HN 0.371 nan 8.380 nan 0.000 0.512 20 V N 3.011 122.801 119.914 -0.206 0.000 2.469 20 V HA -0.240 3.881 4.120 0.002 0.000 0.251 20 V C 1.295 177.330 176.094 -0.099 0.000 1.064 20 V CA 1.696 63.901 62.300 -0.158 0.000 1.066 20 V CB -0.396 31.387 31.823 -0.066 0.000 0.667 20 V HN 0.560 nan 8.190 nan 0.000 0.461 21 D N 0.488 120.840 120.400 -0.079 0.000 2.120 21 D HA -0.226 4.415 4.640 0.002 0.000 0.191 21 D C 2.193 178.454 176.300 -0.065 0.000 0.994 21 D CA 1.993 55.960 54.000 -0.054 0.000 0.838 21 D CB -0.369 40.406 40.800 -0.041 0.000 0.976 21 D HN 0.724 nan 8.370 nan 0.000 0.447 22 E N 0.342 120.496 120.200 -0.078 0.000 2.204 22 E HA -0.090 4.261 4.350 0.002 0.000 0.194 22 E C 2.107 178.642 176.600 -0.108 0.000 0.989 22 E CA 0.671 57.029 56.400 -0.070 0.000 0.824 22 E CB -0.168 29.508 29.700 -0.040 0.000 0.756 22 E HN 0.111 nan 8.360 nan 0.000 0.477 23 V N 1.531 121.335 119.914 -0.184 0.000 2.488 23 V HA -0.093 4.029 4.120 0.002 0.000 0.246 23 V C 2.390 178.402 176.094 -0.137 0.000 1.046 23 V CA 1.867 64.030 62.300 -0.228 0.000 1.053 23 V CB -0.459 31.152 31.823 -0.354 0.000 0.679 23 V HN 0.500 nan 8.190 nan 0.000 0.458 24 G N -0.113 108.627 108.800 -0.101 0.000 2.403 24 G HA2 -0.088 3.873 3.960 0.002 0.000 0.216 24 G HA3 -0.088 3.873 3.960 0.002 0.000 0.216 24 G C 1.609 176.475 174.900 -0.058 0.000 1.154 24 G CA 0.828 45.888 45.100 -0.065 0.000 0.784 24 G HN 0.559 nan 8.290 nan 0.000 0.538 25 G N 0.586 109.355 108.800 -0.052 0.000 2.418 25 G HA2 -0.148 3.813 3.960 0.002 0.000 0.217 25 G HA3 -0.148 3.813 3.960 0.002 0.000 0.217 25 G C 1.575 176.453 174.900 -0.038 0.000 1.158 25 G CA 1.261 46.340 45.100 -0.035 0.000 0.771 25 G HN 0.492 nan 8.290 nan 0.000 0.545 26 E N 0.581 120.754 120.200 -0.045 0.000 2.047 26 E HA 0.077 4.428 4.350 0.002 0.000 0.191 26 E C 2.730 179.301 176.600 -0.049 0.000 0.987 26 E CA 1.322 57.700 56.400 -0.036 0.000 0.799 26 E CB -0.388 29.298 29.700 -0.024 0.000 0.752 26 E HN 0.286 nan 8.360 nan 0.000 0.449 27 A N 0.430 123.212 122.820 -0.064 0.000 1.858 27 A HA -0.157 4.165 4.320 0.002 0.000 0.216 27 A C 2.203 179.755 177.584 -0.054 0.000 1.190 27 A CA 1.560 53.556 52.037 -0.068 0.000 0.617 27 A CB -0.920 18.026 19.000 -0.091 0.000 0.827 27 A HN 0.370 nan 8.150 nan 0.000 0.443 28 L N -0.065 121.125 121.223 -0.055 0.000 2.056 28 L HA 0.011 4.352 4.340 0.002 0.000 0.207 28 L C 2.493 179.311 176.870 -0.085 0.000 1.078 28 L CA 2.112 56.914 54.840 -0.063 0.000 0.749 28 L CB -0.978 41.050 42.059 -0.052 0.000 0.901 28 L HN 0.351 nan 8.230 nan 0.000 0.433 29 G N -0.924 107.835 108.800 -0.067 0.000 2.459 29 G HA2 -0.298 3.663 3.960 0.002 0.000 0.217 29 G HA3 -0.298 3.663 3.960 0.002 0.000 0.217 29 G C 1.773 176.630 174.900 -0.072 0.000 1.183 29 G CA 0.840 45.901 45.100 -0.064 0.000 0.776 29 G HN 0.339 nan 8.290 nan 0.000 0.552 30 R N -0.575 119.883 120.500 -0.069 0.000 2.105 30 R HA -0.057 4.284 4.340 0.002 0.000 0.239 30 R C 2.519 178.762 176.300 -0.095 0.000 1.135 30 R CA 1.211 57.259 56.100 -0.087 0.000 0.967 30 R CB -0.493 29.758 30.300 -0.083 0.000 0.861 30 R HN 0.387 nan 8.270 nan 0.000 0.442 31 L N 0.739 121.933 121.223 -0.048 0.000 1.970 31 L HA -0.204 4.137 4.340 0.002 0.000 0.212 31 L C 1.861 178.702 176.870 -0.048 0.000 1.071 31 L CA 1.751 56.599 54.840 0.013 0.000 0.751 31 L CB -0.533 41.542 42.059 0.028 0.000 0.889 31 L HN 0.059 nan 8.230 nan 0.000 0.432 32 L N -1.040 120.143 121.223 -0.067 0.000 2.129 32 L HA -0.203 4.138 4.340 0.002 0.000 0.212 32 L C 2.365 179.180 176.870 -0.091 0.000 1.087 32 L CA 1.426 56.229 54.840 -0.063 0.000 0.757 32 L CB -0.956 41.056 42.059 -0.079 0.000 0.896 32 L HN 0.170 nan 8.230 nan 0.000 0.434 33 V N -2.113 117.734 119.914 -0.112 0.000 2.535 33 V HA -0.115 4.006 4.120 0.002 0.000 0.246 33 V C 2.213 178.181 176.094 -0.210 0.000 1.045 33 V CA 0.960 63.185 62.300 -0.125 0.000 1.058 33 V CB 0.037 31.798 31.823 -0.103 0.000 0.689 33 V HN 0.205 nan 8.190 nan 0.000 0.461 34 V N -1.533 118.182 119.914 -0.331 0.000 2.488 34 V HA -0.061 4.060 4.120 0.002 0.000 0.246 34 V C 0.762 176.353 176.094 -0.838 0.000 1.046 34 V CA 1.187 63.114 62.300 -0.622 0.000 1.053 34 V CB -0.489 30.846 31.823 -0.815 0.000 0.679 34 V HN 0.584 nan 8.190 nan 0.000 0.458 35 Y N 0.541 120.582 120.300 -0.431 0.000 2.837 35 Y HA 0.403 4.955 4.550 0.003 0.000 0.356 35 Y C -1.728 173.603 175.900 -0.947 0.000 1.035 35 Y CA -3.315 54.137 58.100 -1.081 0.000 1.165 35 Y CB 0.228 38.082 38.460 -1.010 0.000 1.147 35 Y HN 0.163 nan 8.280 nan 0.000 0.628 36 P HA -0.186 nan 4.420 nan 0.000 0.223 36 P C 0.976 178.304 177.300 0.047 0.000 1.144 36 P CA 1.483 64.537 63.100 -0.077 0.000 0.783 36 P CB -0.089 31.648 31.700 0.063 0.000 0.771 37 W N 0.464 121.842 121.300 0.130 0.000 2.800 37 W HA 0.066 4.728 4.660 0.003 0.000 0.249 37 W C 1.403 178.005 176.519 0.138 0.000 1.294 37 W CA 1.141 58.538 57.345 0.087 0.000 1.402 37 W CB -2.132 27.366 29.460 0.062 0.000 1.126 37 W HN -0.107 nan 8.180 nan 0.000 0.652 38 T N -1.966 112.543 114.554 -0.074 0.000 3.072 38 T HA -0.102 4.249 4.350 0.002 0.000 0.266 38 T C 1.492 176.478 174.700 0.477 0.000 1.127 38 T CA 1.157 63.415 62.100 0.263 0.000 1.107 38 T CB -0.395 68.544 68.868 0.118 0.000 0.910 38 T HN 0.424 nan 8.240 nan 0.000 0.513 39 Q N 1.094 121.063 119.800 0.282 0.000 2.291 39 Q HA -0.052 4.289 4.340 0.002 0.000 0.205 39 Q C 2.540 178.617 176.000 0.129 0.000 0.970 39 Q CA 0.866 56.856 55.803 0.312 0.000 0.876 39 Q CB -0.244 28.587 28.738 0.155 0.000 0.935 39 Q HN 0.729 nan 8.270 nan 0.000 0.455 40 R N 0.024 120.479 120.500 -0.076 0.000 2.249 40 R HA -0.138 4.204 4.340 0.002 0.000 0.230 40 R C 0.695 176.657 176.300 -0.562 0.000 1.121 40 R CA 1.280 57.169 56.100 -0.352 0.000 0.997 40 R CB -0.294 29.676 30.300 -0.550 0.000 0.867 40 R HN 0.210 nan 8.270 nan 0.000 0.465 41 F N -0.384 119.274 119.950 -0.487 0.000 2.727 41 F HA 0.289 4.817 4.527 0.001 0.000 0.302 41 F C 0.110 175.239 175.800 -1.119 0.000 1.097 41 F CA -0.369 57.114 58.000 -0.862 0.000 1.330 41 F CB 0.457 38.786 39.000 -1.118 0.000 1.084 41 F HN -0.118 nan 8.300 nan 0.000 0.578 42 F N -0.687 119.176 119.950 -0.145 0.000 2.688 42 F HA 0.299 4.827 4.527 0.001 0.000 0.376 42 F C 0.911 176.623 175.800 -0.146 0.000 1.428 42 F CA -0.986 56.768 58.000 -0.411 0.000 1.156 42 F CB -0.507 38.016 39.000 -0.795 0.000 1.141 42 F HN -0.089 nan 8.300 nan 0.000 0.521 43 E N -0.031 120.206 120.200 0.061 0.000 2.208 43 E HA -0.136 4.216 4.350 0.002 0.000 0.193 43 E C 2.075 178.770 176.600 0.159 0.000 0.988 43 E CA 1.243 57.700 56.400 0.096 0.000 0.828 43 E CB -0.076 29.646 29.700 0.037 0.000 0.763 43 E HN 0.353 nan 8.360 nan 0.000 0.478 44 S N -0.101 115.721 115.700 0.203 0.000 2.607 44 S HA 0.010 4.481 4.470 0.002 0.000 0.224 44 S C 1.084 175.933 174.600 0.415 0.000 0.969 44 S CA 0.029 58.382 58.200 0.255 0.000 0.927 44 S CB -0.236 63.100 63.200 0.228 0.000 0.772 44 S HN 0.089 nan 8.310 nan 0.000 0.533 45 F N 2.129 122.144 119.950 0.109 0.000 2.619 45 F HA 0.447 4.976 4.527 0.003 0.000 0.293 45 F C 1.894 177.731 175.800 0.062 0.000 1.119 45 F CA -0.095 57.962 58.000 0.095 0.000 1.445 45 F CB -0.144 38.929 39.000 0.121 0.000 1.119 45 F HN 0.523 nan 8.300 nan 0.000 0.573 46 G N -0.143 108.806 108.800 0.249 0.000 2.384 46 G HA2 -0.196 3.765 3.960 0.002 0.000 0.200 46 G HA3 -0.196 3.765 3.960 0.002 0.000 0.200 46 G C -1.099 173.874 174.900 0.121 0.000 1.205 46 G CA -0.496 44.688 45.100 0.141 0.000 1.116 46 G HN 0.078 nan 8.290 nan 0.000 0.547 47 D N 0.952 121.403 120.400 0.085 0.000 2.382 47 D HA 0.452 5.093 4.640 0.002 0.000 0.259 47 D C 1.268 177.610 176.300 0.070 0.000 1.224 47 D CA 0.291 54.329 54.000 0.065 0.000 0.894 47 D CB 0.224 41.050 40.800 0.044 0.000 1.127 47 D HN 0.462 nan 8.370 nan 0.000 0.487 48 L N 2.785 124.049 121.223 0.067 0.000 3.184 48 L HA 0.080 4.421 4.340 0.002 0.000 0.283 48 L C 1.843 178.736 176.870 0.038 0.000 1.218 48 L CA -0.125 54.750 54.840 0.058 0.000 1.028 48 L CB 0.197 42.301 42.059 0.076 0.000 1.400 48 L HN 0.364 nan 8.230 nan 0.000 0.591 49 S N -1.168 114.552 115.700 0.034 0.000 2.507 49 S HA -0.020 4.452 4.470 0.002 0.000 0.235 49 S C 0.877 175.486 174.600 0.015 0.000 0.988 49 S CA 0.686 58.901 58.200 0.025 0.000 0.944 49 S CB -0.617 62.598 63.200 0.024 0.000 0.762 49 S HN 0.440 nan 8.310 nan 0.000 0.526 50 T N -2.240 112.321 114.554 0.012 0.000 2.883 50 T HA 0.540 4.891 4.350 0.002 0.000 0.296 50 T C -2.777 171.920 174.700 -0.005 0.000 1.117 50 T CA -1.779 60.322 62.100 0.002 0.000 1.006 50 T CB 1.600 70.469 68.868 0.002 0.000 1.191 50 T HN -0.237 nan 8.240 nan 0.000 0.508 51 P HA -0.102 nan 4.420 nan 0.000 0.215 51 P C 1.088 178.378 177.300 -0.018 0.000 1.157 51 P CA 1.214 64.298 63.100 -0.026 0.000 0.868 51 P CB 0.004 31.682 31.700 -0.036 0.000 0.788 52 D N 0.107 120.499 120.400 -0.013 0.000 2.097 52 D HA -0.149 4.493 4.640 0.002 0.000 0.195 52 D C 1.994 178.294 176.300 -0.001 0.000 0.989 52 D CA 1.513 55.508 54.000 -0.008 0.000 0.827 52 D CB -0.794 40.002 40.800 -0.007 0.000 0.966 52 D HN 0.102 nan 8.370 nan 0.000 0.456 53 A N 1.328 124.150 122.820 0.004 0.000 1.917 53 A HA -0.153 4.168 4.320 0.002 0.000 0.219 53 A C 2.634 180.229 177.584 0.018 0.000 1.182 53 A CA 1.535 53.580 52.037 0.013 0.000 0.633 53 A CB -0.841 18.171 19.000 0.019 0.000 0.819 53 A HN 0.177 nan 8.150 nan 0.000 0.448 54 V N -0.367 119.554 119.914 0.012 0.000 2.407 54 V HA -0.201 3.920 4.120 0.002 0.000 0.245 54 V C 2.607 178.703 176.094 0.003 0.000 1.041 54 V CA 1.756 64.063 62.300 0.012 0.000 1.040 54 V CB -0.590 31.230 31.823 -0.005 0.000 0.671 54 V HN 0.486 nan 8.190 nan 0.000 0.455 55 M N 0.588 120.183 119.600 -0.008 0.000 2.254 55 M HA 0.028 4.510 4.480 0.002 0.000 0.265 55 M C 2.123 178.419 176.300 -0.007 0.000 1.066 55 M CA 1.794 57.087 55.300 -0.012 0.000 1.123 55 M CB -1.510 31.079 32.600 -0.017 0.000 1.388 55 M HN 0.426 nan 8.290 nan 0.000 0.425 56 G N 0.261 109.059 108.800 -0.003 0.000 2.985 56 G HA2 -0.086 3.875 3.960 0.002 0.000 0.209 56 G HA3 -0.086 3.875 3.960 0.002 0.000 0.209 56 G C 0.552 175.451 174.900 -0.000 0.000 1.165 56 G CA -0.197 44.901 45.100 -0.003 0.000 0.776 56 G HN 0.403 nan 8.290 nan 0.000 0.541 57 N N 1.371 120.076 118.700 0.009 0.000 2.411 57 N HA 0.142 4.883 4.740 0.002 0.000 0.259 57 N C -1.193 174.313 175.510 -0.006 0.000 1.103 57 N CA -2.014 51.044 53.050 0.013 0.000 0.954 57 N CB 2.093 40.609 38.487 0.048 0.000 1.085 57 N HN -0.080 nan 8.380 nan 0.000 0.485 58 P HA -0.184 nan 4.420 nan 0.000 0.220 58 P C 0.582 177.821 177.300 -0.103 0.000 1.144 58 P CA 1.328 64.397 63.100 -0.053 0.000 0.800 58 P CB 0.450 32.116 31.700 -0.056 0.000 0.772 59 K N -0.484 119.818 120.400 -0.163 0.000 2.116 59 K HA 0.012 4.334 4.320 0.002 0.000 0.203 59 K C 2.226 178.706 176.600 -0.200 0.000 1.052 59 K CA 0.682 56.706 56.287 -0.439 0.000 0.952 59 K CB -0.962 30.985 32.500 -0.921 0.000 0.729 59 K HN 0.090 nan 8.250 nan 0.000 0.446 60 V N 2.233 122.197 119.914 0.084 0.000 2.233 60 V HA -0.282 3.839 4.120 0.002 0.000 0.247 60 V C 2.555 178.717 176.094 0.114 0.000 1.050 60 V CA 1.885 64.303 62.300 0.197 0.000 1.010 60 V CB -0.464 31.419 31.823 0.099 0.000 0.637 60 V HN 0.314 nan 8.190 nan 0.000 0.444 61 K N 0.088 120.512 120.400 0.040 0.000 2.015 61 K HA -0.258 4.063 4.320 0.002 0.000 0.216 61 K C 2.135 178.746 176.600 0.018 0.000 1.052 61 K CA 2.095 58.389 56.287 0.012 0.000 0.937 61 K CB -0.552 31.943 32.500 -0.008 0.000 0.719 61 K HN 0.451 nan 8.250 nan 0.000 0.446 62 A N -0.489 122.340 122.820 0.016 0.000 2.015 62 A HA -0.181 4.140 4.320 0.002 0.000 0.219 62 A C 1.918 179.551 177.584 0.082 0.000 1.163 62 A CA 1.862 53.913 52.037 0.024 0.000 0.646 62 A CB -0.706 18.290 19.000 -0.006 0.000 0.806 62 A HN 0.555 nan 8.150 nan 0.000 0.448 63 H N -0.548 118.562 119.070 0.067 0.000 2.372 63 H HA 0.108 4.665 4.556 0.002 0.000 0.301 63 H C 2.165 177.561 175.328 0.114 0.000 1.065 63 H CA 1.454 57.601 56.048 0.165 0.000 1.364 63 H CB -0.543 29.448 29.762 0.382 0.000 1.406 63 H HN 0.305 nan 8.280 nan 0.000 0.521 64 G N 0.992 109.796 108.800 0.007 0.000 2.586 64 G HA2 -0.363 3.598 3.960 0.002 0.000 0.218 64 G HA3 -0.363 3.598 3.960 0.002 0.000 0.218 64 G C 1.737 176.595 174.900 -0.071 0.000 1.216 64 G CA 0.951 46.018 45.100 -0.055 0.000 0.786 64 G HN 0.375 nan 8.290 nan 0.000 0.583 65 K N 0.567 120.945 120.400 -0.036 0.000 2.211 65 K HA -0.113 4.209 4.320 0.002 0.000 0.204 65 K C 2.455 179.056 176.600 0.001 0.000 1.047 65 K CA 1.350 57.630 56.287 -0.012 0.000 0.935 65 K CB -0.163 32.336 32.500 -0.003 0.000 0.728 65 K HN 0.380 nan 8.250 nan 0.000 0.452 66 K N 0.651 121.027 120.400 -0.040 0.000 2.001 66 K HA -0.110 4.211 4.320 0.002 0.000 0.208 66 K C 1.986 178.573 176.600 -0.023 0.000 1.048 66 K CA 1.252 57.525 56.287 -0.024 0.000 0.932 66 K CB -0.127 32.359 32.500 -0.023 0.000 0.715 66 K HN -0.074 nan 8.250 nan 0.000 0.437 67 V N 2.213 122.037 119.914 -0.151 0.000 2.233 67 V HA -0.273 3.848 4.120 0.002 0.000 0.247 67 V C 2.517 178.660 176.094 0.081 0.000 1.050 67 V CA 1.465 63.727 62.300 -0.064 0.000 1.010 67 V CB -0.440 31.283 31.823 -0.167 0.000 0.637 67 V HN 0.418 nan 8.190 nan 0.000 0.444 68 L N 0.647 121.916 121.223 0.076 0.000 2.127 68 L HA -0.123 4.219 4.340 0.002 0.000 0.211 68 L C 2.428 179.495 176.870 0.329 0.000 1.089 68 L CA 2.417 57.371 54.840 0.190 0.000 0.757 68 L CB -1.755 40.358 42.059 0.090 0.000 0.899 68 L HN 0.446 nan 8.230 nan 0.000 0.434 69 G N -1.190 107.736 108.800 0.209 0.000 2.402 69 G HA2 -0.184 3.777 3.960 0.002 0.000 0.216 69 G HA3 -0.184 3.777 3.960 0.002 0.000 0.216 69 G C 1.645 176.689 174.900 0.241 0.000 1.162 69 G CA 0.718 45.947 45.100 0.216 0.000 0.777 69 G HN 0.513 nan 8.290 nan 0.000 0.539 70 A N 0.072 123.024 122.820 0.220 0.000 2.015 70 A HA 0.161 4.482 4.320 0.002 0.000 0.219 70 A C 2.068 179.843 177.584 0.318 0.000 1.163 70 A CA 1.222 53.405 52.037 0.243 0.000 0.646 70 A CB -0.448 18.695 19.000 0.239 0.000 0.806 70 A HN 0.371 nan 8.150 nan 0.000 0.448 71 F N 0.652 120.696 119.950 0.158 0.000 2.075 71 F HA -0.163 4.364 4.527 0.001 0.000 0.297 71 F C 2.670 178.515 175.800 0.076 0.000 1.113 71 F CA 1.846 59.904 58.000 0.096 0.000 1.218 71 F CB -0.558 38.471 39.000 0.049 0.000 0.984 71 F HN 0.223 nan 8.300 nan 0.000 0.472 72 S N -0.105 115.832 115.700 0.395 0.000 2.381 72 S HA -0.375 4.096 4.470 0.002 0.000 0.230 72 S C 1.833 176.482 174.600 0.082 0.000 1.052 72 S CA 2.191 60.600 58.200 0.348 0.000 1.068 72 S CB -0.849 62.718 63.200 0.611 0.000 0.918 72 S HN 0.718 nan 8.310 nan 0.000 0.448 73 D N -0.483 119.986 120.400 0.115 0.000 2.269 73 D HA 0.033 4.674 4.640 0.002 0.000 0.208 73 D C 1.813 178.177 176.300 0.106 0.000 0.963 73 D CA 1.337 55.395 54.000 0.096 0.000 0.864 73 D CB -0.701 40.160 40.800 0.102 0.000 0.936 73 D HN 0.420 nan 8.370 nan 0.000 0.505 74 G N -0.020 108.783 108.800 0.004 0.000 2.551 74 G HA2 -0.058 3.903 3.960 0.002 0.000 0.216 74 G HA3 -0.058 3.903 3.960 0.002 0.000 0.216 74 G C 1.615 176.481 174.900 -0.057 0.000 1.137 74 G CA 0.055 45.139 45.100 -0.027 0.000 0.798 74 G HN 0.333 nan 8.290 nan 0.000 0.536 75 L N 0.548 121.643 121.223 -0.213 0.000 2.191 75 L HA -0.047 4.294 4.340 0.002 0.000 0.212 75 L C 3.129 179.886 176.870 -0.188 0.000 1.103 75 L CA 0.893 55.564 54.840 -0.282 0.000 0.769 75 L CB -0.222 41.577 42.059 -0.433 0.000 0.908 75 L HN 0.316 nan 8.230 nan 0.000 0.438 76 A N -1.385 121.329 122.820 -0.176 0.000 2.119 76 A HA -0.072 4.249 4.320 0.002 0.000 0.216 76 A C 1.171 178.378 177.584 -0.628 0.000 1.152 76 A CA 0.590 52.408 52.037 -0.365 0.000 0.708 76 A CB -0.319 18.442 19.000 -0.397 0.000 0.805 76 A HN 0.545 nan 8.150 nan 0.000 0.460 77 H N -1.240 117.741 119.070 -0.149 0.000 2.676 77 H HA 0.197 4.754 4.556 0.002 0.000 0.238 77 H C 0.414 175.657 175.328 -0.142 0.000 1.276 77 H CA -0.627 55.332 56.048 -0.148 0.000 0.983 77 H CB 0.194 29.842 29.762 -0.189 0.000 2.000 77 H HN 0.198 nan 8.280 nan 0.000 0.584 78 L N 2.310 123.497 121.223 -0.061 0.000 2.357 78 L HA -0.201 4.140 4.340 0.002 0.000 0.220 78 L C 1.328 178.163 176.870 -0.059 0.000 1.123 78 L CA 1.934 56.724 54.840 -0.083 0.000 0.782 78 L CB -0.549 41.441 42.059 -0.113 0.000 0.910 78 L HN 0.535 nan 8.230 nan 0.000 0.442 79 D N -3.203 117.173 120.400 -0.039 0.000 2.350 79 D HA -0.024 4.617 4.640 0.002 0.000 0.213 79 D C 0.877 177.160 176.300 -0.028 0.000 1.031 79 D CA 0.136 54.120 54.000 -0.027 0.000 0.861 79 D CB -0.156 40.630 40.800 -0.023 0.000 0.926 79 D HN 0.357 nan 8.370 nan 0.000 0.520 80 N N 0.468 119.152 118.700 -0.027 0.000 2.884 80 N HA 0.054 4.796 4.740 0.002 0.000 0.211 80 N C 0.060 175.511 175.510 -0.098 0.000 1.442 80 N CA -0.084 52.931 53.050 -0.058 0.000 0.757 80 N CB 0.429 38.887 38.487 -0.048 0.000 1.461 80 N HN -0.017 nan 8.380 nan 0.000 0.557 81 L N 0.940 122.126 121.223 -0.062 0.000 2.156 81 L HA -0.015 4.326 4.340 0.002 0.000 0.208 81 L C 2.474 179.354 176.870 0.017 0.000 1.095 81 L CA 0.764 55.617 54.840 0.023 0.000 0.770 81 L CB -0.160 41.961 42.059 0.103 0.000 0.914 81 L HN 0.366 nan 8.230 nan 0.000 0.439 82 K N 0.451 120.799 120.400 -0.086 0.000 1.987 82 K HA -0.171 4.150 4.320 0.002 0.000 0.216 82 K C 2.044 178.555 176.600 -0.149 0.000 1.051 82 K CA 1.778 57.946 56.287 -0.198 0.000 0.942 82 K CB -0.502 31.792 32.500 -0.343 0.000 0.722 82 K HN 0.390 nan 8.250 nan 0.000 0.444 83 G N -0.150 108.559 108.800 -0.151 0.000 2.464 83 G HA2 -0.153 3.808 3.960 0.002 0.000 0.217 83 G HA3 -0.153 3.808 3.960 0.002 0.000 0.217 83 G C 1.392 176.155 174.900 -0.229 0.000 1.138 83 G CA 0.874 45.898 45.100 -0.126 0.000 0.793 83 G HN 0.246 nan 8.290 nan 0.000 0.539 84 T N 0.947 115.271 114.554 -0.382 0.000 2.746 84 T HA -0.061 4.290 4.350 0.002 0.000 0.267 84 T C 1.673 175.907 174.700 -0.776 0.000 1.039 84 T CA 0.857 62.514 62.100 -0.739 0.000 1.142 84 T CB -0.253 67.991 68.868 -1.040 0.000 0.866 84 T HN 0.247 nan 8.240 nan 0.000 0.444 85 F N 0.828 120.696 119.950 -0.137 0.000 2.749 85 F HA 0.507 5.035 4.527 0.002 0.000 0.300 85 F C 2.202 177.999 175.800 -0.004 0.000 1.103 85 F CA -0.719 57.231 58.000 -0.083 0.000 1.342 85 F CB -0.784 38.149 39.000 -0.111 0.000 1.098 85 F HN 0.075 nan 8.300 nan 0.000 0.586 86 A N 0.551 123.444 122.820 0.121 0.000 1.940 86 A HA -0.333 3.988 4.320 0.002 0.000 0.221 86 A C 2.360 180.023 177.584 0.131 0.000 1.190 86 A CA 2.959 55.094 52.037 0.162 0.000 0.647 86 A CB -1.411 17.653 19.000 0.108 0.000 0.821 86 A HN 0.425 nan 8.150 nan 0.000 0.457 87 T N -2.037 112.570 114.554 0.087 0.000 2.851 87 T HA 0.061 4.413 4.350 0.002 0.000 0.262 87 T C 1.853 176.628 174.700 0.126 0.000 1.043 87 T CA 1.113 63.260 62.100 0.078 0.000 1.140 87 T CB -0.462 68.430 68.868 0.041 0.000 0.872 87 T HN 0.284 nan 8.240 nan 0.000 0.446 88 L N 1.064 122.393 121.223 0.177 0.000 2.131 88 L HA -0.092 4.249 4.340 0.002 0.000 0.210 88 L C 3.118 180.183 176.870 0.324 0.000 1.092 88 L CA 1.173 56.176 54.840 0.271 0.000 0.759 88 L CB -0.626 41.614 42.059 0.301 0.000 0.903 88 L HN 0.384 nan 8.230 nan 0.000 0.435 89 S N 0.083 115.934 115.700 0.252 0.000 2.354 89 S HA -0.234 4.238 4.470 0.002 0.000 0.219 89 S C 1.767 176.475 174.600 0.180 0.000 1.035 89 S CA 1.767 60.136 58.200 0.282 0.000 1.037 89 S CB -0.124 63.254 63.200 0.296 0.000 0.956 89 S HN 0.469 nan 8.310 nan 0.000 0.428 90 E N 0.637 120.903 120.200 0.110 0.000 2.130 90 E HA -0.205 4.146 4.350 0.002 0.000 0.196 90 E C 2.196 178.791 176.600 -0.007 0.000 0.998 90 E CA 1.414 57.832 56.400 0.029 0.000 0.806 90 E CB -0.415 29.302 29.700 0.030 0.000 0.738 90 E HN 0.534 nan 8.360 nan 0.000 0.459 91 L N 0.390 121.641 121.223 0.046 0.000 2.093 91 L HA -0.161 4.180 4.340 0.002 0.000 0.208 91 L C 2.061 178.884 176.870 -0.078 0.000 1.085 91 L CA 1.858 56.689 54.840 -0.014 0.000 0.755 91 L CB -0.216 41.850 42.059 0.013 0.000 0.904 91 L HN 0.016 nan 8.230 nan 0.000 0.435 92 H N -1.841 117.236 119.070 0.011 0.000 2.428 92 H HA -0.118 4.439 4.556 0.002 0.000 0.296 92 H C 2.274 177.522 175.328 -0.134 0.000 1.062 92 H CA 1.635 57.733 56.048 0.082 0.000 1.350 92 H CB -0.352 29.665 29.762 0.424 0.000 1.403 92 H HN 0.568 nan 8.280 nan 0.000 0.533 93 C N 0.424 119.478 119.300 -0.410 0.000 2.762 93 C HA -0.109 4.352 4.460 0.002 0.000 0.288 93 C C 2.343 177.078 174.990 -0.424 0.000 1.272 93 C CA 1.109 59.605 59.018 -0.871 0.000 1.729 93 C CB -0.542 26.498 27.740 -1.166 0.000 2.135 93 C HN 0.534 nan 8.230 nan 0.000 0.482 94 D N 0.245 120.480 120.400 -0.275 0.000 2.158 94 D HA -0.105 4.536 4.640 0.002 0.000 0.197 94 D C 2.316 178.446 176.300 -0.284 0.000 0.995 94 D CA 1.363 55.275 54.000 -0.148 0.000 0.846 94 D CB -0.238 40.559 40.800 -0.004 0.000 0.941 94 D HN 0.577 nan 8.370 nan 0.000 0.456 95 K N -0.616 119.576 120.400 -0.347 0.000 2.286 95 K HA 0.224 4.545 4.320 0.002 0.000 0.203 95 K C 2.085 178.402 176.600 -0.471 0.000 1.078 95 K CA 0.016 56.099 56.287 -0.340 0.000 0.957 95 K CB 0.405 32.800 32.500 -0.175 0.000 1.018 95 K HN 0.131 nan 8.250 nan 0.000 0.484 96 L N 0.459 121.447 121.223 -0.390 0.000 2.446 96 L HA 0.084 4.425 4.340 0.002 0.000 0.219 96 L C -0.179 176.624 176.870 -0.111 0.000 1.116 96 L CA 0.212 54.919 54.840 -0.222 0.000 0.844 96 L CB -0.437 41.486 42.059 -0.226 0.000 0.970 96 L HN 0.323 nan 8.230 nan 0.000 0.457 97 H N -0.809 118.299 119.070 0.062 0.000 2.770 97 H HA -0.104 4.453 4.556 0.002 0.000 0.309 97 H C -0.100 175.372 175.328 0.239 0.000 1.206 97 H CA 0.170 56.287 56.048 0.115 0.000 1.147 97 H CB -2.147 27.669 29.762 0.090 0.000 1.422 97 H HN 0.084 nan 8.280 nan 0.000 0.420 98 V N 1.291 121.346 119.914 0.234 0.000 2.488 98 V HA 0.017 4.138 4.120 0.002 0.000 0.277 98 V C 1.141 177.273 176.094 0.063 0.000 1.046 98 V CA -0.323 62.002 62.300 0.042 0.000 0.986 98 V CB 1.630 33.461 31.823 0.014 0.000 0.989 98 V HN 0.253 nan 8.190 nan 0.000 0.475 99 D N 7.666 128.056 120.400 -0.017 0.000 2.401 99 D HA 0.132 4.773 4.640 0.002 0.000 0.254 99 D C -1.478 174.492 176.300 -0.551 0.000 1.192 99 D CA -1.946 51.982 54.000 -0.119 0.000 0.885 99 D CB 1.847 42.659 40.800 0.019 0.000 1.147 99 D HN 0.244 nan 8.370 nan 0.000 0.478 100 P HA -0.125 nan 4.420 nan 0.000 0.226 100 P C 0.863 177.792 177.300 -0.619 0.000 1.146 100 P CA 0.684 63.163 63.100 -1.035 0.000 0.773 100 P CB 0.318 31.565 31.700 -0.754 0.000 0.772 101 E N 0.573 120.548 120.200 -0.375 0.000 2.274 101 E HA -0.148 4.203 4.350 0.002 0.000 0.194 101 E C 1.520 178.015 176.600 -0.175 0.000 0.996 101 E CA 1.186 57.472 56.400 -0.189 0.000 0.840 101 E CB -1.078 28.566 29.700 -0.093 0.000 0.772 101 E HN 0.236 nan 8.360 nan 0.000 0.491 102 N N -0.898 117.627 118.700 -0.292 0.000 2.289 102 N HA -0.105 4.636 4.740 0.002 0.000 0.184 102 N C 0.859 176.322 175.510 -0.079 0.000 1.016 102 N CA 0.950 53.876 53.050 -0.206 0.000 0.872 102 N CB -0.120 38.180 38.487 -0.313 0.000 0.973 102 N HN 0.137 nan 8.380 nan 0.000 0.433 103 F N 1.083 120.966 119.950 -0.113 0.000 2.186 103 F HA 0.011 4.539 4.527 0.002 0.000 0.299 103 F C 2.236 177.981 175.800 -0.093 0.000 1.090 103 F CA 0.763 58.690 58.000 -0.122 0.000 1.307 103 F CB -0.603 38.297 39.000 -0.165 0.000 1.019 103 F HN -0.069 nan 8.300 nan 0.000 0.489 104 R N 0.068 120.618 120.500 0.083 0.000 2.066 104 R HA -0.076 4.266 4.340 0.002 0.000 0.232 104 R C 2.329 178.622 176.300 -0.012 0.000 1.131 104 R CA 0.975 57.090 56.100 0.026 0.000 0.955 104 R CB -0.657 29.640 30.300 -0.006 0.000 0.851 104 R HN 0.234 nan 8.270 nan 0.000 0.432 105 L N 0.429 121.609 121.223 -0.072 0.000 2.013 105 L HA -0.256 4.085 4.340 0.002 0.000 0.212 105 L C 2.376 179.225 176.870 -0.037 0.000 1.073 105 L CA 1.088 55.829 54.840 -0.164 0.000 0.753 105 L CB -0.599 41.266 42.059 -0.322 0.000 0.890 105 L HN 0.239 nan 8.230 nan 0.000 0.432 106 L N 0.472 121.702 121.223 0.011 0.000 2.012 106 L HA -0.130 4.211 4.340 0.002 0.000 0.210 106 L C 2.437 179.308 176.870 0.002 0.000 1.073 106 L CA 2.280 57.136 54.840 0.027 0.000 0.748 106 L CB -1.261 40.834 42.059 0.061 0.000 0.891 106 L HN 0.177 nan 8.230 nan 0.000 0.431 107 G N -0.858 107.951 108.800 0.016 0.000 2.469 107 G HA2 -0.347 3.614 3.960 0.002 0.000 0.219 107 G HA3 -0.347 3.614 3.960 0.002 0.000 0.219 107 G C 1.471 176.388 174.900 0.029 0.000 1.150 107 G CA 0.987 46.099 45.100 0.020 0.000 0.763 107 G HN 0.468 nan 8.290 nan 0.000 0.561 108 N N 0.191 118.915 118.700 0.040 0.000 2.188 108 N HA -0.071 4.671 4.740 0.002 0.000 0.184 108 N C 2.363 177.906 175.510 0.054 0.000 1.018 108 N CA 1.002 54.089 53.050 0.061 0.000 0.858 108 N CB -0.447 38.082 38.487 0.070 0.000 0.989 108 N HN 0.211 nan 8.380 nan 0.000 0.426 109 V N 1.419 121.365 119.914 0.054 0.000 2.295 109 V HA -0.180 3.941 4.120 0.002 0.000 0.246 109 V C 2.372 178.444 176.094 -0.036 0.000 1.049 109 V CA 1.008 63.327 62.300 0.032 0.000 1.024 109 V CB -0.595 31.258 31.823 0.050 0.000 0.648 109 V HN 0.182 nan 8.190 nan 0.000 0.447 110 L N 0.284 121.471 121.223 -0.061 0.000 1.971 110 L HA -0.177 4.164 4.340 0.002 0.000 0.215 110 L C 2.428 179.213 176.870 -0.142 0.000 1.072 110 L CA 2.031 56.796 54.840 -0.126 0.000 0.758 110 L CB -0.757 41.185 42.059 -0.194 0.000 0.889 110 L HN 0.135 nan 8.230 nan 0.000 0.433 111 V N -1.020 118.848 119.914 -0.076 0.000 2.439 111 V HA -0.411 3.711 4.120 0.002 0.000 0.253 111 V C 2.633 178.623 176.094 -0.172 0.000 1.074 111 V CA 1.961 64.223 62.300 -0.062 0.000 1.076 111 V CB -0.902 31.008 31.823 0.145 0.000 0.664 111 V HN 0.690 nan 8.190 nan 0.000 0.461 112 C N -1.371 117.876 119.300 -0.089 0.000 2.457 112 C HA -0.042 4.419 4.460 0.002 0.000 0.278 112 C C 2.708 177.624 174.990 -0.123 0.000 1.309 112 C CA 0.571 59.538 59.018 -0.085 0.000 1.735 112 C CB -0.577 27.134 27.740 -0.047 0.000 1.992 112 C HN 0.444 nan 8.230 nan 0.000 0.493 113 V N 0.879 120.717 119.914 -0.127 0.000 2.358 113 V HA -0.189 3.932 4.120 0.002 0.000 0.246 113 V C 2.345 178.358 176.094 -0.135 0.000 1.047 113 V CA 1.732 63.982 62.300 -0.084 0.000 1.035 113 V CB -0.526 31.238 31.823 -0.098 0.000 0.658 113 V HN 0.545 nan 8.190 nan 0.000 0.452 114 L N -0.136 120.910 121.223 -0.294 0.000 2.042 114 L HA -0.197 4.144 4.340 0.002 0.000 0.210 114 L C 2.705 179.315 176.870 -0.434 0.000 1.076 114 L CA 1.660 56.276 54.840 -0.373 0.000 0.749 114 L CB -0.763 40.919 42.059 -0.628 0.000 0.893 114 L HN 0.384 nan 8.230 nan 0.000 0.432 115 A N -1.055 121.356 122.820 -0.681 0.000 1.877 115 A HA -0.292 4.029 4.320 0.002 0.000 0.216 115 A C 2.183 179.775 177.584 0.014 0.000 1.186 115 A CA 1.750 53.609 52.037 -0.297 0.000 0.620 115 A CB -1.061 17.874 19.000 -0.108 0.000 0.822 115 A HN 0.538 nan 8.150 nan 0.000 0.443 116 H N -2.071 116.930 119.070 -0.115 0.000 2.321 116 H HA -0.294 4.264 4.556 0.002 0.000 0.295 116 H C 2.168 177.432 175.328 -0.107 0.000 1.102 116 H CA 2.292 58.291 56.048 -0.082 0.000 1.266 116 H CB -0.060 29.654 29.762 -0.080 0.000 1.363 116 H HN 0.714 nan 8.280 nan 0.000 0.492 117 H N -1.385 117.510 119.070 -0.292 0.000 2.372 117 H HA -0.023 4.534 4.556 0.002 0.000 0.301 117 H C 1.285 176.238 175.328 -0.626 0.000 1.065 117 H CA 1.512 57.217 56.048 -0.571 0.000 1.364 117 H CB 0.185 29.515 29.762 -0.721 0.000 1.406 117 H HN 0.245 nan 8.280 nan 0.000 0.521 118 F N -0.124 119.857 119.950 0.052 0.000 2.727 118 F HA 0.215 4.743 4.527 0.002 0.000 0.302 118 F C 1.941 177.792 175.800 0.086 0.000 1.097 118 F CA 0.478 58.525 58.000 0.078 0.000 1.330 118 F CB -0.242 38.840 39.000 0.137 0.000 1.084 118 F HN 0.300 nan 8.300 nan 0.000 0.578 119 G N 1.091 109.992 108.800 0.170 0.000 2.660 119 G HA2 -0.524 3.437 3.960 0.002 0.000 0.338 119 G HA3 -0.524 3.437 3.960 0.002 0.000 0.338 119 G C 1.389 176.415 174.900 0.210 0.000 1.336 119 G CA 1.082 46.269 45.100 0.145 0.000 0.990 119 G HN 0.293 nan 8.290 nan 0.000 0.537 120 K N 0.005 120.494 120.400 0.149 0.000 2.163 120 K HA -0.211 4.110 4.320 0.002 0.000 0.210 120 K C 2.466 179.157 176.600 0.152 0.000 1.048 120 K CA 2.526 58.891 56.287 0.129 0.000 0.928 120 K CB -0.251 32.302 32.500 0.089 0.000 0.716 120 K HN 0.593 nan 8.250 nan 0.000 0.459 121 E N -1.114 119.204 120.200 0.196 0.000 2.338 121 E HA -0.136 4.215 4.350 0.002 0.000 0.197 121 E C -0.355 176.376 176.600 0.218 0.000 1.007 121 E CA 0.207 56.721 56.400 0.189 0.000 0.849 121 E CB 0.060 29.906 29.700 0.243 0.000 0.774 121 E HN 0.216 nan 8.360 nan 0.000 0.506 122 F N 2.192 122.221 119.950 0.131 0.000 2.425 122 F HA 0.143 4.671 4.527 0.001 0.000 0.354 122 F C 0.027 175.885 175.800 0.097 0.000 1.162 122 F CA -0.569 57.501 58.000 0.117 0.000 1.250 122 F CB -0.021 39.078 39.000 0.165 0.000 1.579 122 F HN -0.211 nan 8.300 nan 0.000 0.589 123 T N 2.639 117.120 114.554 -0.122 0.000 2.868 123 T HA 0.271 4.622 4.350 0.002 0.000 0.292 123 T C -1.663 172.929 174.700 -0.180 0.000 1.028 123 T CA -1.620 60.424 62.100 -0.094 0.000 1.059 123 T CB 1.330 70.169 68.868 -0.049 0.000 0.991 123 T HN 0.210 nan 8.240 nan 0.000 0.531 124 P HA -0.128 nan 4.420 nan 0.000 0.219 124 P C -1.451 175.790 177.300 -0.099 0.000 1.161 124 P CA 1.739 64.800 63.100 -0.064 0.000 0.909 124 P CB -1.021 30.666 31.700 -0.021 0.000 0.793 125 P HA -0.040 nan 4.420 nan 0.000 0.220 125 P C 1.506 178.733 177.300 -0.122 0.000 1.152 125 P CA 0.867 63.916 63.100 -0.084 0.000 0.812 125 P CB -0.300 31.367 31.700 -0.055 0.000 0.792 126 V N 0.115 119.909 119.914 -0.201 0.000 2.407 126 V HA -0.220 3.901 4.120 0.002 0.000 0.245 126 V C 2.781 178.667 176.094 -0.347 0.000 1.041 126 V CA 1.717 63.882 62.300 -0.225 0.000 1.040 126 V CB -1.133 30.547 31.823 -0.238 0.000 0.671 126 V HN 0.160 nan 8.190 nan 0.000 0.455 127 Q N 0.480 119.874 119.800 -0.677 0.000 2.030 127 Q HA -0.265 4.076 4.340 0.002 0.000 0.204 127 Q C 2.255 178.240 176.000 -0.026 0.000 0.986 127 Q CA 2.438 57.956 55.803 -0.475 0.000 0.843 127 Q CB -0.378 28.213 28.738 -0.246 0.000 0.904 127 Q HN 0.583 nan 8.270 nan 0.000 0.420 128 A N 0.802 123.593 122.820 -0.048 0.000 1.917 128 A HA -0.219 4.102 4.320 0.002 0.000 0.219 128 A C 2.281 179.870 177.584 0.008 0.000 1.182 128 A CA 2.139 54.176 52.037 -0.000 0.000 0.633 128 A CB -1.070 17.918 19.000 -0.020 0.000 0.819 128 A HN 0.631 nan 8.150 nan 0.000 0.448 129 A N -2.038 120.767 122.820 -0.024 0.000 1.897 129 A HA 0.026 4.347 4.320 0.002 0.000 0.215 129 A C 2.079 179.616 177.584 -0.079 0.000 1.181 129 A CA 1.375 53.364 52.037 -0.079 0.000 0.620 129 A CB -0.699 18.213 19.000 -0.148 0.000 0.821 129 A HN 0.542 nan 8.150 nan 0.000 0.443 130 Y N 0.403 120.735 120.300 0.054 0.000 2.224 130 Y HA -0.196 4.355 4.550 0.001 0.000 0.289 130 Y C 2.799 178.777 175.900 0.129 0.000 1.146 130 Y CA 1.749 59.935 58.100 0.142 0.000 1.182 130 Y CB -0.083 38.558 38.460 0.302 0.000 0.983 130 Y HN 0.317 nan 8.280 nan 0.000 0.524 131 Q N 0.304 120.252 119.800 0.246 0.000 2.124 131 Q HA -0.204 4.137 4.340 0.002 0.000 0.202 131 Q C 2.016 178.075 176.000 0.099 0.000 0.977 131 Q CA 1.454 57.356 55.803 0.166 0.000 0.850 131 Q CB -0.261 28.549 28.738 0.120 0.000 0.901 131 Q HN 0.482 nan 8.270 nan 0.000 0.429 132 K N -0.235 120.199 120.400 0.055 0.000 2.155 132 K HA -0.050 4.271 4.320 0.002 0.000 0.203 132 K C 2.154 178.748 176.600 -0.011 0.000 1.052 132 K CA 0.648 56.938 56.287 0.005 0.000 0.948 132 K CB 0.127 32.612 32.500 -0.024 0.000 0.728 132 K HN -0.044 nan 8.250 nan 0.000 0.448 133 V N 0.883 120.802 119.914 0.009 0.000 2.255 133 V HA -0.205 3.916 4.120 0.002 0.000 0.243 133 V C 2.207 178.343 176.094 0.070 0.000 1.038 133 V CA 1.838 64.135 62.300 -0.005 0.000 1.008 133 V CB -0.291 31.515 31.823 -0.028 0.000 0.645 133 V HN 0.262 nan 8.190 nan 0.000 0.449 134 V N -0.699 119.333 119.914 0.197 0.000 2.867 134 V HA -0.104 4.017 4.120 0.002 0.000 0.260 134 V C 2.200 178.343 176.094 0.082 0.000 1.099 134 V CA 1.963 64.386 62.300 0.205 0.000 1.122 134 V CB -1.073 30.872 31.823 0.205 0.000 0.708 134 V HN 0.382 nan 8.190 nan 0.000 0.490 135 A N 0.990 123.839 122.820 0.049 0.000 1.935 135 A HA 0.288 4.609 4.320 0.002 0.000 0.214 135 A C 2.329 179.900 177.584 -0.023 0.000 1.178 135 A CA 1.220 53.266 52.037 0.015 0.000 0.640 135 A CB -1.162 17.846 19.000 0.013 0.000 0.825 135 A HN 0.652 nan 8.150 nan 0.000 0.447 136 G N -0.420 108.353 108.800 -0.045 0.000 2.408 136 G HA2 -0.045 3.917 3.960 0.002 0.000 0.217 136 G HA3 -0.045 3.917 3.960 0.002 0.000 0.217 136 G C 1.472 176.313 174.900 -0.098 0.000 1.150 136 G CA 1.162 46.215 45.100 -0.077 0.000 0.776 136 G HN 0.258 nan 8.290 nan 0.000 0.542 137 V N 1.654 121.490 119.914 -0.130 0.000 2.295 137 V HA -0.165 3.956 4.120 0.002 0.000 0.246 137 V C 3.348 179.256 176.094 -0.310 0.000 1.049 137 V CA 2.081 64.207 62.300 -0.291 0.000 1.024 137 V CB -0.891 30.765 31.823 -0.278 0.000 0.648 137 V HN 0.460 nan 8.190 nan 0.000 0.447 138 A N 0.321 123.050 122.820 -0.151 0.000 1.940 138 A HA -0.244 4.077 4.320 0.002 0.000 0.219 138 A C 2.026 179.596 177.584 -0.023 0.000 1.176 138 A CA 2.217 54.218 52.037 -0.060 0.000 0.631 138 A CB -0.620 18.404 19.000 0.040 0.000 0.814 138 A HN 0.613 nan 8.150 nan 0.000 0.446 139 N N 0.012 118.691 118.700 -0.035 0.000 2.250 139 N HA 0.036 4.777 4.740 0.002 0.000 0.181 139 N C 1.817 177.345 175.510 0.031 0.000 1.017 139 N CA 1.359 54.413 53.050 0.007 0.000 0.866 139 N CB -0.516 37.968 38.487 -0.006 0.000 0.985 139 N HN 0.451 nan 8.380 nan 0.000 0.429 140 A N 0.950 123.752 122.820 -0.030 0.000 1.897 140 A HA 0.038 4.359 4.320 0.002 0.000 0.215 140 A C 2.269 179.904 177.584 0.085 0.000 1.181 140 A CA 0.698 52.746 52.037 0.018 0.000 0.620 140 A CB -0.645 18.399 19.000 0.072 0.000 0.821 140 A HN 0.192 nan 8.150 nan 0.000 0.443 141 L N -0.943 120.203 121.223 -0.127 0.000 2.201 141 L HA -0.118 4.223 4.340 0.002 0.000 0.212 141 L C 2.724 179.693 176.870 0.164 0.000 1.105 141 L CA 0.911 55.641 54.840 -0.184 0.000 0.775 141 L CB -0.218 41.326 42.059 -0.858 0.000 0.913 141 L HN 0.451 nan 8.230 nan 0.000 0.440 142 A N -2.075 120.848 122.820 0.172 0.000 2.218 142 A HA -0.145 4.176 4.320 0.002 0.000 0.209 142 A C 2.015 179.763 177.584 0.274 0.000 1.168 142 A CA 0.208 52.324 52.037 0.132 0.000 0.804 142 A CB -0.727 18.276 19.000 0.006 0.000 0.834 142 A HN 0.464 nan 8.150 nan 0.000 0.482 143 H N 0.729 119.910 119.070 0.186 0.000 2.289 143 H HA -0.126 4.430 4.556 0.001 0.000 0.294 143 H C 0.718 176.173 175.328 0.211 0.000 1.095 143 H CA 1.794 57.940 56.048 0.163 0.000 1.256 143 H CB 0.181 30.017 29.762 0.123 0.000 1.359 143 H HN 0.240 nan 8.280 nan 0.000 0.487 144 K N 0.594 121.056 120.400 0.104 0.000 2.437 144 K HA 0.004 4.326 4.320 0.002 0.000 0.198 144 K C -0.516 176.227 176.600 0.239 0.000 1.024 144 K CA -0.175 56.140 56.287 0.047 0.000 1.148 144 K CB -0.153 32.400 32.500 0.088 0.000 0.860 144 K HN 0.242 nan 8.250 nan 0.000 0.515 145 Y N 1.990 122.367 120.300 0.128 0.000 2.511 145 Y HA -0.014 4.538 4.550 0.003 0.000 0.332 145 Y C 1.089 177.063 175.900 0.124 0.000 1.177 145 Y CA 0.090 58.260 58.100 0.116 0.000 1.422 145 Y CB 0.306 38.804 38.460 0.063 0.000 1.271 145 Y HN 0.267 nan 8.280 nan 0.000 0.550 146 H N 0.000 119.122 119.070 0.087 0.000 2.539 146 H HA 0.000 4.557 4.556 0.002 0.000 0.296 146 H CA 0.000 56.080 56.048 0.053 0.000 1.023 146 H CB 0.000 29.767 29.762 0.009 0.000 1.292 146 H HN 0.000 nan 8.280 nan 0.000 0.496