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 1uiw_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 0.000 176.139 176.094 0.076 0.000 1.182 1 V CA 0.000 62.279 62.300 -0.034 0.000 1.235 1 V CB 0.000 31.771 31.823 -0.087 0.000 1.184 2 H N 0.502 119.547 119.070 -0.041 0.000 2.651 2 H HA 0.584 5.189 4.556 0.082 0.000 0.241 2 H C -0.466 174.837 175.328 -0.041 0.000 1.225 2 H CA -0.452 55.575 56.048 -0.035 0.000 0.942 2 H CB 0.740 30.486 29.762 -0.026 0.000 1.996 2 H HN 0.220 nan 8.280 nan 0.000 0.600 3 L N 1.594 122.846 121.223 0.047 0.000 2.453 3 L HA 0.012 4.401 4.340 0.083 0.000 0.272 3 L C 1.126 177.976 176.870 -0.033 0.000 1.182 3 L CA 0.525 55.356 54.840 -0.015 0.000 0.858 3 L CB 0.929 42.956 42.059 -0.053 0.000 1.120 3 L HN 0.193 nan 8.230 nan 0.000 0.474 4 T N 3.849 118.377 114.554 -0.043 0.000 2.899 4 T HA 0.183 4.582 4.350 0.083 0.000 0.295 4 T C -1.499 173.172 174.700 -0.047 0.000 1.033 4 T CA -1.574 60.495 62.100 -0.050 0.000 1.084 4 T CB 1.281 70.121 68.868 -0.047 0.000 0.979 4 T HN 0.379 nan 8.240 nan 0.000 0.532 5 P HA -0.165 nan 4.420 nan 0.000 0.216 5 P C 1.371 178.649 177.300 -0.037 0.000 1.154 5 P CA 1.174 64.251 63.100 -0.039 0.000 0.865 5 P CB 0.117 31.797 31.700 -0.034 0.000 0.789 6 E N -0.146 120.033 120.200 -0.035 0.000 2.208 6 E HA -0.157 4.242 4.350 0.083 0.000 0.193 6 E C 1.754 178.332 176.600 -0.037 0.000 0.988 6 E CA 1.010 57.392 56.400 -0.031 0.000 0.828 6 E CB -0.757 28.927 29.700 -0.026 0.000 0.763 6 E HN 0.410 nan 8.360 nan 0.000 0.478 7 E N 1.429 121.601 120.200 -0.046 0.000 2.046 7 E HA -0.076 4.323 4.350 0.083 0.000 0.190 7 E C 2.053 178.603 176.600 -0.083 0.000 0.982 7 E CA 0.732 57.096 56.400 -0.061 0.000 0.800 7 E CB 0.062 29.724 29.700 -0.063 0.000 0.756 7 E HN 0.179 nan 8.360 nan 0.000 0.449 8 K N 0.481 120.833 120.400 -0.079 0.000 2.074 8 K HA -0.178 4.192 4.320 0.083 0.000 0.209 8 K C 2.392 178.950 176.600 -0.071 0.000 1.048 8 K CA 1.413 57.645 56.287 -0.091 0.000 0.926 8 K CB -0.282 32.174 32.500 -0.074 0.000 0.713 8 K HN -0.044 nan 8.250 nan 0.000 0.444 9 S N 0.425 116.097 115.700 -0.046 0.000 2.370 9 S HA -0.170 4.349 4.470 0.083 0.000 0.226 9 S C 2.038 176.632 174.600 -0.010 0.000 1.033 9 S CA 1.343 59.528 58.200 -0.024 0.000 1.011 9 S CB -0.192 62.997 63.200 -0.018 0.000 0.852 9 S HN 0.392 nan 8.310 nan 0.000 0.457 10 A N 0.557 123.366 122.820 -0.017 0.000 1.930 10 A HA 0.064 4.434 4.320 0.083 0.000 0.217 10 A C 2.326 179.938 177.584 0.047 0.000 1.175 10 A CA 1.489 53.531 52.037 0.009 0.000 0.627 10 A CB -0.884 18.114 19.000 -0.003 0.000 0.815 10 A HN 0.443 nan 8.150 nan 0.000 0.443 11 V N -0.292 119.595 119.914 -0.046 0.000 2.295 11 V HA -0.234 3.935 4.120 0.083 0.000 0.246 11 V C 2.772 178.920 176.094 0.090 0.000 1.049 11 V CA 2.567 64.789 62.300 -0.131 0.000 1.024 11 V CB -1.147 30.419 31.823 -0.427 0.000 0.648 11 V HN 0.596 nan 8.190 nan 0.000 0.447 12 T N 0.154 114.733 114.554 0.040 0.000 2.777 12 T HA -0.112 4.287 4.350 0.083 0.000 0.266 12 T C 2.052 176.842 174.700 0.151 0.000 1.040 12 T CA 1.478 63.636 62.100 0.098 0.000 1.141 12 T CB -0.418 68.466 68.868 0.027 0.000 0.868 12 T HN 0.560 nan 8.240 nan 0.000 0.444 13 A N 1.364 124.246 122.820 0.103 0.000 1.883 13 A HA -0.012 4.358 4.320 0.083 0.000 0.217 13 A C 2.295 179.939 177.584 0.102 0.000 1.186 13 A CA 1.232 53.321 52.037 0.086 0.000 0.624 13 A CB -0.911 18.119 19.000 0.049 0.000 0.822 13 A HN 0.480 nan 8.150 nan 0.000 0.444 14 L N -1.580 119.722 121.223 0.132 0.000 2.056 14 L HA -0.147 4.243 4.340 0.083 0.000 0.207 14 L C 2.487 179.469 176.870 0.187 0.000 1.078 14 L CA 1.476 56.346 54.840 0.051 0.000 0.749 14 L CB -0.339 41.764 42.059 0.073 0.000 0.901 14 L HN 0.782 nan 8.230 nan 0.000 0.433 15 W N 0.746 122.144 121.300 0.164 0.000 2.402 15 W HA -0.123 4.559 4.660 0.036 0.000 0.286 15 W C 1.901 178.505 176.519 0.141 0.000 1.221 15 W CA 1.172 58.635 57.345 0.196 0.000 1.257 15 W CB -0.212 29.377 29.460 0.214 0.000 1.120 15 W HN 0.302 nan 8.180 nan 0.000 0.551 16 G N 0.780 109.708 108.800 0.214 0.000 2.479 16 G HA2 -0.291 3.719 3.960 0.083 0.000 0.220 16 G HA3 -0.291 3.719 3.960 0.083 0.000 0.220 16 G C 1.413 176.343 174.900 0.049 0.000 1.115 16 G CA 0.746 45.911 45.100 0.108 0.000 0.757 16 G HN 0.286 nan 8.290 nan 0.000 0.560 17 K N -0.426 120.018 120.400 0.074 0.000 2.358 17 K HA 0.262 4.632 4.320 0.083 0.000 0.197 17 K C -0.039 176.623 176.600 0.102 0.000 1.025 17 K CA -0.304 56.063 56.287 0.133 0.000 1.104 17 K CB 1.271 33.934 32.500 0.272 0.000 0.855 17 K HN 0.114 nan 8.250 nan 0.000 0.531 18 V N 2.697 122.555 119.914 -0.094 0.000 2.546 18 V HA 0.045 4.215 4.120 0.083 0.000 0.284 18 V C 0.141 176.030 176.094 -0.341 0.000 1.050 18 V CA -0.900 61.215 62.300 -0.309 0.000 0.981 18 V CB 1.154 32.522 31.823 -0.760 0.000 0.990 18 V HN 0.240 nan 8.190 nan 0.000 0.474 19 N N 4.363 122.873 118.700 -0.317 0.000 2.482 19 N HA 0.109 4.899 4.740 0.083 0.000 0.242 19 N C 0.736 176.095 175.510 -0.250 0.000 1.100 19 N CA 0.032 52.940 53.050 -0.238 0.000 0.946 19 N CB 1.519 39.885 38.487 -0.201 0.000 1.227 19 N HN 0.409 nan 8.380 nan 0.000 0.508 20 V N 3.083 122.873 119.914 -0.206 0.000 2.343 20 V HA -0.203 3.966 4.120 0.083 0.000 0.247 20 V C 1.547 177.602 176.094 -0.066 0.000 1.051 20 V CA 1.490 63.711 62.300 -0.131 0.000 1.036 20 V CB -0.357 31.471 31.823 0.008 0.000 0.654 20 V HN 0.537 nan 8.190 nan 0.000 0.451 21 D N 0.028 120.394 120.400 -0.057 0.000 2.104 21 D HA -0.176 4.514 4.640 0.083 0.000 0.194 21 D C 2.271 178.529 176.300 -0.069 0.000 0.994 21 D CA 1.518 55.492 54.000 -0.044 0.000 0.830 21 D CB -0.139 40.637 40.800 -0.039 0.000 0.959 21 D HN 0.564 nan 8.370 nan 0.000 0.452 22 E N -0.090 120.047 120.200 -0.105 0.000 2.046 22 E HA -0.082 4.317 4.350 0.083 0.000 0.190 22 E C 2.289 178.806 176.600 -0.138 0.000 0.982 22 E CA 0.514 56.841 56.400 -0.122 0.000 0.800 22 E CB 0.097 29.707 29.700 -0.150 0.000 0.756 22 E HN 0.054 nan 8.360 nan 0.000 0.449 23 V N 0.934 120.739 119.914 -0.181 0.000 2.490 23 V HA -0.187 3.983 4.120 0.083 0.000 0.250 23 V C 2.251 178.286 176.094 -0.099 0.000 1.061 23 V CA 1.905 64.100 62.300 -0.175 0.000 1.064 23 V CB -0.819 30.859 31.823 -0.242 0.000 0.670 23 V HN 0.402 nan 8.190 nan 0.000 0.461 24 G N 0.119 108.879 108.800 -0.067 0.000 2.404 24 G HA2 -0.120 3.889 3.960 0.083 0.000 0.215 24 G HA3 -0.120 3.889 3.960 0.083 0.000 0.215 24 G C 1.644 176.518 174.900 -0.042 0.000 1.174 24 G CA 0.826 45.903 45.100 -0.038 0.000 0.780 24 G HN 0.562 nan 8.290 nan 0.000 0.537 25 G N 0.589 109.362 108.800 -0.046 0.000 2.422 25 G HA2 -0.172 3.837 3.960 0.083 0.000 0.218 25 G HA3 -0.172 3.837 3.960 0.083 0.000 0.218 25 G C 1.596 176.470 174.900 -0.044 0.000 1.146 25 G CA 1.362 46.437 45.100 -0.041 0.000 0.769 25 G HN 0.524 nan 8.290 nan 0.000 0.547 26 E N 0.765 120.932 120.200 -0.055 0.000 2.072 26 E HA 0.080 4.480 4.350 0.083 0.000 0.191 26 E C 2.647 179.222 176.600 -0.042 0.000 0.985 26 E CA 1.416 57.785 56.400 -0.050 0.000 0.801 26 E CB -0.434 29.229 29.700 -0.062 0.000 0.750 26 E HN 0.281 nan 8.360 nan 0.000 0.452 27 A N 0.370 123.162 122.820 -0.047 0.000 1.898 27 A HA -0.080 4.290 4.320 0.083 0.000 0.216 27 A C 2.159 179.730 177.584 -0.022 0.000 1.181 27 A CA 1.332 53.346 52.037 -0.038 0.000 0.620 27 A CB -0.726 18.241 19.000 -0.055 0.000 0.819 27 A HN 0.384 nan 8.150 nan 0.000 0.442 28 L N 0.125 121.335 121.223 -0.022 0.000 2.056 28 L HA 0.025 4.414 4.340 0.083 0.000 0.207 28 L C 2.403 179.259 176.870 -0.024 0.000 1.078 28 L CA 2.158 56.990 54.840 -0.012 0.000 0.749 28 L CB -1.054 40.998 42.059 -0.012 0.000 0.901 28 L HN 0.309 nan 8.230 nan 0.000 0.433 29 G N -0.773 108.010 108.800 -0.029 0.000 2.446 29 G HA2 -0.275 3.735 3.960 0.083 0.000 0.217 29 G HA3 -0.275 3.735 3.960 0.083 0.000 0.217 29 G C 1.763 176.641 174.900 -0.036 0.000 1.168 29 G CA 0.770 45.851 45.100 -0.031 0.000 0.771 29 G HN 0.368 nan 8.290 nan 0.000 0.551 30 R N -0.555 119.922 120.500 -0.037 0.000 2.096 30 R HA -0.007 4.382 4.340 0.083 0.000 0.235 30 R C 2.506 178.777 176.300 -0.048 0.000 1.127 30 R CA 1.020 57.088 56.100 -0.053 0.000 0.968 30 R CB -0.506 29.764 30.300 -0.050 0.000 0.861 30 R HN 0.377 nan 8.270 nan 0.000 0.440 31 L N 0.843 122.069 121.223 0.004 0.000 2.012 31 L HA -0.188 4.202 4.340 0.083 0.000 0.210 31 L C 1.803 178.675 176.870 0.002 0.000 1.073 31 L CA 1.740 56.618 54.840 0.065 0.000 0.748 31 L CB -0.298 41.808 42.059 0.078 0.000 0.891 31 L HN 0.064 nan 8.230 nan 0.000 0.431 32 L N -1.682 119.530 121.223 -0.019 0.000 2.291 32 L HA -0.069 4.321 4.340 0.083 0.000 0.214 32 L C 2.197 179.023 176.870 -0.074 0.000 1.120 32 L CA 0.881 55.705 54.840 -0.028 0.000 0.799 32 L CB -0.576 41.483 42.059 -0.000 0.000 0.925 32 L HN 0.093 nan 8.230 nan 0.000 0.446 33 V N -1.973 117.883 119.914 -0.096 0.000 2.379 33 V HA -0.125 4.044 4.120 0.083 0.000 0.243 33 V C 2.208 178.177 176.094 -0.208 0.000 1.035 33 V CA 1.111 63.340 62.300 -0.119 0.000 1.035 33 V CB -0.043 31.722 31.823 -0.096 0.000 0.673 33 V HN 0.164 nan 8.190 nan 0.000 0.457 34 V N -1.348 118.374 119.914 -0.321 0.000 2.548 34 V HA -0.099 4.071 4.120 0.083 0.000 0.249 34 V C 0.763 176.337 176.094 -0.866 0.000 1.055 34 V CA 1.311 63.255 62.300 -0.592 0.000 1.065 34 V CB -0.549 30.827 31.823 -0.745 0.000 0.681 34 V HN 0.625 nan 8.190 nan 0.000 0.462 35 Y N 0.144 120.189 120.300 -0.425 0.000 2.562 35 Y HA 0.383 4.982 4.550 0.081 0.000 0.363 35 Y C -1.730 173.596 175.900 -0.956 0.000 0.991 35 Y CA -2.902 54.588 58.100 -1.016 0.000 1.121 35 Y CB 0.356 38.228 38.460 -0.981 0.000 1.159 35 Y HN 0.155 nan 8.280 nan 0.000 0.651 36 P HA -0.169 nan 4.420 nan 0.000 0.225 36 P C 1.120 178.419 177.300 -0.003 0.000 1.148 36 P CA 1.295 64.318 63.100 -0.129 0.000 0.779 36 P CB -0.073 31.627 31.700 -0.001 0.000 0.780 37 W N 1.154 122.504 121.300 0.082 0.000 2.421 37 W HA -0.120 4.591 4.660 0.086 0.000 0.270 37 W C 1.644 178.186 176.519 0.039 0.000 1.233 37 W CA 1.523 58.891 57.345 0.038 0.000 1.226 37 W CB -2.526 26.950 29.460 0.026 0.000 1.121 37 W HN -0.050 nan 8.180 nan 0.000 0.579 38 T N -1.324 113.182 114.554 -0.080 0.000 3.007 38 T HA -0.197 4.203 4.350 0.083 0.000 0.270 38 T C 1.478 176.322 174.700 0.240 0.000 1.107 38 T CA 1.489 63.662 62.100 0.121 0.000 1.118 38 T CB -0.612 68.311 68.868 0.091 0.000 0.889 38 T HN 0.486 nan 8.240 nan 0.000 0.506 39 Q N 1.116 121.006 119.800 0.150 0.000 2.439 39 Q HA -0.109 4.281 4.340 0.083 0.000 0.211 39 Q C 2.492 178.520 176.000 0.046 0.000 0.978 39 Q CA 1.106 57.023 55.803 0.188 0.000 0.897 39 Q CB -0.387 28.416 28.738 0.109 0.000 0.956 39 Q HN 0.780 nan 8.270 nan 0.000 0.483 40 R N -0.044 120.371 120.500 -0.141 0.000 2.159 40 R HA -0.141 4.249 4.340 0.083 0.000 0.237 40 R C 0.981 176.953 176.300 -0.547 0.000 1.131 40 R CA 1.422 57.303 56.100 -0.365 0.000 0.982 40 R CB -0.405 29.602 30.300 -0.489 0.000 0.868 40 R HN 0.184 nan 8.270 nan 0.000 0.453 41 F N -0.212 119.496 119.950 -0.405 0.000 2.789 41 F HA 0.210 4.789 4.527 0.086 0.000 0.300 41 F C 0.436 175.610 175.800 -1.043 0.000 1.132 41 F CA 0.130 57.653 58.000 -0.796 0.000 1.404 41 F CB 0.274 38.583 39.000 -1.152 0.000 1.114 41 F HN -0.096 nan 8.300 nan 0.000 0.584 42 F N -0.856 118.981 119.950 -0.189 0.000 2.814 42 F HA 0.230 4.808 4.527 0.084 0.000 0.326 42 F C 1.593 177.230 175.800 -0.272 0.000 1.159 42 F CA -0.965 56.734 58.000 -0.501 0.000 1.234 42 F CB -0.603 37.992 39.000 -0.675 0.000 1.016 42 F HN -0.060 nan 8.300 nan 0.000 0.510 43 E N 0.943 121.116 120.200 -0.044 0.000 2.118 43 E HA -0.223 4.176 4.350 0.083 0.000 0.195 43 E C 2.175 178.827 176.600 0.086 0.000 0.992 43 E CA 1.796 58.208 56.400 0.021 0.000 0.804 43 E CB 0.172 29.867 29.700 -0.009 0.000 0.741 43 E HN 0.360 nan 8.360 nan 0.000 0.458 44 S N -0.607 115.157 115.700 0.106 0.000 2.555 44 S HA -0.069 4.450 4.470 0.083 0.000 0.230 44 S C 1.329 176.157 174.600 0.379 0.000 0.978 44 S CA 0.186 58.508 58.200 0.203 0.000 0.934 44 S CB -0.256 63.062 63.200 0.197 0.000 0.766 44 S HN 0.208 nan 8.310 nan 0.000 0.533 45 F N 2.574 122.583 119.950 0.097 0.000 2.780 45 F HA 0.392 4.967 4.527 0.081 0.000 0.299 45 F C 1.991 177.819 175.800 0.047 0.000 1.146 45 F CA -0.508 57.536 58.000 0.073 0.000 1.428 45 F CB -0.754 38.294 39.000 0.080 0.000 1.115 45 F HN 0.489 nan 8.300 nan 0.000 0.583 46 G N 0.078 109.010 108.800 0.221 0.000 2.496 46 G HA2 -0.274 3.736 3.960 0.083 0.000 0.243 46 G HA3 -0.274 3.736 3.960 0.083 0.000 0.243 46 G C -0.525 174.440 174.900 0.107 0.000 1.176 46 G CA -0.221 44.954 45.100 0.126 0.000 0.940 46 G HN 0.164 nan 8.290 nan 0.000 0.573 47 D N 1.496 121.941 120.400 0.075 0.000 2.363 47 D HA 0.413 5.103 4.640 0.083 0.000 0.263 47 D C 1.094 177.431 176.300 0.062 0.000 1.258 47 D CA 0.228 54.261 54.000 0.057 0.000 0.907 47 D CB 0.034 40.856 40.800 0.036 0.000 1.107 47 D HN 0.453 nan 8.370 nan 0.000 0.495 48 L N 2.913 124.172 121.223 0.061 0.000 3.289 48 L HA 0.090 4.480 4.340 0.083 0.000 0.291 48 L C 1.709 178.600 176.870 0.036 0.000 1.279 48 L CA -0.195 54.678 54.840 0.055 0.000 1.025 48 L CB 0.297 42.401 42.059 0.076 0.000 1.413 48 L HN 0.294 nan 8.230 nan 0.000 0.593 49 S N -1.766 113.951 115.700 0.028 0.000 2.496 49 S HA 0.036 4.556 4.470 0.083 0.000 0.224 49 S C 0.958 175.566 174.600 0.012 0.000 0.996 49 S CA 0.537 58.750 58.200 0.021 0.000 0.927 49 S CB -0.233 62.979 63.200 0.020 0.000 0.774 49 S HN 0.463 nan 8.310 nan 0.000 0.524 50 T N -3.035 111.524 114.554 0.008 0.000 2.883 50 T HA 0.589 4.988 4.350 0.083 0.000 0.296 50 T C -2.748 171.948 174.700 -0.007 0.000 1.117 50 T CA -1.726 60.374 62.100 -0.001 0.000 1.006 50 T CB 1.380 70.247 68.868 -0.001 0.000 1.191 50 T HN -0.241 nan 8.240 nan 0.000 0.508 51 P HA -0.074 nan 4.420 nan 0.000 0.215 51 P C 0.912 178.201 177.300 -0.018 0.000 1.157 51 P CA 1.180 64.266 63.100 -0.024 0.000 0.874 51 P CB -0.021 31.660 31.700 -0.031 0.000 0.790 52 D N -0.849 119.542 120.400 -0.014 0.000 2.144 52 D HA -0.106 4.583 4.640 0.083 0.000 0.199 52 D C 2.013 178.309 176.300 -0.008 0.000 0.984 52 D CA 1.498 55.490 54.000 -0.012 0.000 0.834 52 D CB -0.851 39.943 40.800 -0.011 0.000 0.955 52 D HN 0.067 nan 8.370 nan 0.000 0.465 53 A N 0.626 123.445 122.820 -0.002 0.000 1.908 53 A HA -0.150 4.219 4.320 0.083 0.000 0.218 53 A C 2.512 180.101 177.584 0.008 0.000 1.181 53 A CA 1.351 53.390 52.037 0.005 0.000 0.627 53 A CB -0.695 18.312 19.000 0.012 0.000 0.818 53 A HN 0.153 nan 8.150 nan 0.000 0.445 54 V N -0.069 119.849 119.914 0.006 0.000 2.244 54 V HA -0.266 3.903 4.120 0.083 0.000 0.244 54 V C 2.679 178.770 176.094 -0.005 0.000 1.042 54 V CA 1.973 64.277 62.300 0.007 0.000 1.006 54 V CB -0.712 31.110 31.823 -0.001 0.000 0.641 54 V HN 0.496 nan 8.190 nan 0.000 0.446 55 M N 0.708 120.299 119.600 -0.015 0.000 2.159 55 M HA -0.048 4.481 4.480 0.083 0.000 0.263 55 M C 2.084 178.371 176.300 -0.022 0.000 1.063 55 M CA 2.036 57.323 55.300 -0.021 0.000 1.110 55 M CB -1.573 31.013 32.600 -0.024 0.000 1.374 55 M HN 0.469 nan 8.290 nan 0.000 0.411 56 G N 0.076 108.865 108.800 -0.019 0.000 3.042 56 G HA2 -0.068 3.942 3.960 0.083 0.000 0.212 56 G HA3 -0.068 3.942 3.960 0.083 0.000 0.212 56 G C 0.553 175.438 174.900 -0.025 0.000 1.166 56 G CA -0.309 44.778 45.100 -0.023 0.000 0.767 56 G HN 0.405 nan 8.290 nan 0.000 0.546 57 N N 1.599 120.287 118.700 -0.021 0.000 2.414 57 N HA 0.041 4.831 4.740 0.083 0.000 0.268 57 N C -1.182 174.289 175.510 -0.065 0.000 1.286 57 N CA -1.156 51.877 53.050 -0.028 0.000 0.896 57 N CB 1.880 40.368 38.487 0.002 0.000 1.093 57 N HN -0.029 nan 8.380 nan 0.000 0.480 58 P HA -0.127 nan 4.420 nan 0.000 0.218 58 P C 0.697 177.896 177.300 -0.169 0.000 1.148 58 P CA 1.468 64.509 63.100 -0.098 0.000 0.822 58 P CB 0.362 32.014 31.700 -0.080 0.000 0.784 59 K N -0.574 119.659 120.400 -0.278 0.000 2.155 59 K HA -0.015 4.355 4.320 0.083 0.000 0.203 59 K C 2.054 178.298 176.600 -0.594 0.000 1.052 59 K CA 0.805 56.737 56.287 -0.592 0.000 0.948 59 K CB -0.575 31.338 32.500 -0.978 0.000 0.728 59 K HN -0.017 nan 8.250 nan 0.000 0.448 60 V N 2.030 121.783 119.914 -0.267 0.000 2.295 60 V HA -0.270 3.900 4.120 0.083 0.000 0.246 60 V C 1.992 178.067 176.094 -0.031 0.000 1.049 60 V CA 1.767 64.045 62.300 -0.036 0.000 1.024 60 V CB -0.367 31.464 31.823 0.013 0.000 0.648 60 V HN 0.280 nan 8.190 nan 0.000 0.447 61 K N 0.359 120.723 120.400 -0.060 0.000 2.057 61 K HA -0.120 4.250 4.320 0.083 0.000 0.207 61 K C 2.305 178.886 176.600 -0.033 0.000 1.049 61 K CA 1.515 57.776 56.287 -0.044 0.000 0.931 61 K CB -0.465 32.006 32.500 -0.050 0.000 0.714 61 K HN 0.470 nan 8.250 nan 0.000 0.440 62 A N 0.842 123.631 122.820 -0.052 0.000 1.902 62 A HA -0.219 4.150 4.320 0.083 0.000 0.217 62 A C 1.968 179.583 177.584 0.051 0.000 1.181 62 A CA 1.773 53.797 52.037 -0.022 0.000 0.623 62 A CB -0.710 18.256 19.000 -0.057 0.000 0.818 62 A HN 0.337 nan 8.150 nan 0.000 0.443 63 H N -0.355 118.697 119.070 -0.030 0.000 2.389 63 H HA 0.013 4.625 4.556 0.094 0.000 0.299 63 H C 2.192 177.565 175.328 0.075 0.000 1.081 63 H CA 1.539 57.636 56.048 0.082 0.000 1.345 63 H CB -0.540 29.358 29.762 0.227 0.000 1.393 63 H HN 0.354 nan 8.280 nan 0.000 0.520 64 G N 0.384 109.190 108.800 0.011 0.000 2.442 64 G HA2 -0.328 3.681 3.960 0.083 0.000 0.219 64 G HA3 -0.328 3.681 3.960 0.083 0.000 0.219 64 G C 1.710 176.588 174.900 -0.037 0.000 1.141 64 G CA 0.862 45.938 45.100 -0.040 0.000 0.763 64 G HN 0.454 nan 8.290 nan 0.000 0.554 65 K N 0.573 120.962 120.400 -0.018 0.000 2.057 65 K HA -0.118 4.252 4.320 0.083 0.000 0.207 65 K C 2.396 179.005 176.600 0.014 0.000 1.049 65 K CA 1.677 57.965 56.287 0.001 0.000 0.931 65 K CB -0.209 32.293 32.500 0.002 0.000 0.714 65 K HN 0.300 nan 8.250 nan 0.000 0.440 66 K N 0.205 120.600 120.400 -0.008 0.000 2.025 66 K HA -0.096 4.273 4.320 0.083 0.000 0.207 66 K C 1.906 178.504 176.600 -0.002 0.000 1.049 66 K CA 1.333 57.623 56.287 0.004 0.000 0.933 66 K CB 0.026 32.537 32.500 0.019 0.000 0.714 66 K HN 0.005 nan 8.250 nan 0.000 0.438 67 V N 1.405 121.261 119.914 -0.096 0.000 2.295 67 V HA -0.233 3.937 4.120 0.083 0.000 0.246 67 V C 2.270 178.418 176.094 0.091 0.000 1.049 67 V CA 1.521 63.804 62.300 -0.029 0.000 1.024 67 V CB -0.305 31.453 31.823 -0.109 0.000 0.648 67 V HN 0.417 nan 8.190 nan 0.000 0.447 68 L N 0.093 121.366 121.223 0.083 0.000 2.291 68 L HA -0.017 4.373 4.340 0.083 0.000 0.214 68 L C 2.422 179.469 176.870 0.295 0.000 1.120 68 L CA 1.487 56.438 54.840 0.185 0.000 0.799 68 L CB -0.972 41.162 42.059 0.124 0.000 0.925 68 L HN 0.489 nan 8.230 nan 0.000 0.446 69 G N -0.406 108.511 108.800 0.196 0.000 2.421 69 G HA2 -0.294 3.715 3.960 0.083 0.000 0.216 69 G HA3 -0.294 3.715 3.960 0.083 0.000 0.216 69 G C 1.688 176.711 174.900 0.207 0.000 1.171 69 G CA 0.804 46.019 45.100 0.191 0.000 0.775 69 G HN 0.495 nan 8.290 nan 0.000 0.543 70 A N 0.205 123.145 122.820 0.200 0.000 1.930 70 A HA 0.107 4.477 4.320 0.083 0.000 0.217 70 A C 2.162 179.936 177.584 0.317 0.000 1.175 70 A CA 1.488 53.650 52.037 0.209 0.000 0.627 70 A CB -0.522 18.605 19.000 0.213 0.000 0.815 70 A HN 0.401 nan 8.150 nan 0.000 0.443 71 F N 0.800 120.870 119.950 0.200 0.000 2.095 71 F HA -0.178 4.381 4.527 0.053 0.000 0.298 71 F C 2.738 178.588 175.800 0.083 0.000 1.104 71 F CA 1.953 60.053 58.000 0.166 0.000 1.232 71 F CB -0.409 38.633 39.000 0.069 0.000 0.987 71 F HN 0.241 nan 8.300 nan 0.000 0.475 72 S N 0.056 115.973 115.700 0.361 0.000 2.359 72 S HA -0.239 4.281 4.470 0.083 0.000 0.224 72 S C 1.822 176.449 174.600 0.045 0.000 1.035 72 S CA 1.962 60.326 58.200 0.274 0.000 1.018 72 S CB -0.677 62.907 63.200 0.641 0.000 0.876 72 S HN 0.509 nan 8.310 nan 0.000 0.448 73 D N 0.617 121.058 120.400 0.068 0.000 2.144 73 D HA -0.029 4.661 4.640 0.083 0.000 0.199 73 D C 2.065 178.292 176.300 -0.121 0.000 0.984 73 D CA 1.298 55.292 54.000 -0.011 0.000 0.834 73 D CB -1.020 39.791 40.800 0.019 0.000 0.955 73 D HN 0.556 nan 8.370 nan 0.000 0.465 74 G N 0.573 109.296 108.800 -0.129 0.000 2.443 74 G HA2 -0.143 3.866 3.960 0.083 0.000 0.219 74 G HA3 -0.143 3.866 3.960 0.083 0.000 0.219 74 G C 1.661 176.427 174.900 -0.223 0.000 1.131 74 G CA -0.010 44.996 45.100 -0.155 0.000 0.775 74 G HN 0.263 nan 8.290 nan 0.000 0.547 75 L N 0.564 121.561 121.223 -0.377 0.000 2.353 75 L HA -0.038 4.351 4.340 0.083 0.000 0.220 75 L C 3.040 179.700 176.870 -0.350 0.000 1.133 75 L CA 0.688 55.263 54.840 -0.442 0.000 0.798 75 L CB -0.252 41.424 42.059 -0.638 0.000 0.922 75 L HN 0.322 nan 8.230 nan 0.000 0.445 76 A N -1.220 121.341 122.820 -0.432 0.000 2.208 76 A HA -0.056 4.313 4.320 0.083 0.000 0.209 76 A C 0.386 177.604 177.584 -0.610 0.000 1.161 76 A CA 0.446 52.154 52.037 -0.549 0.000 0.782 76 A CB -0.523 18.060 19.000 -0.695 0.000 0.816 76 A HN 0.539 nan 8.150 nan 0.000 0.477 77 H N -1.042 117.956 119.070 -0.119 0.000 2.380 77 H HA 0.330 4.937 4.556 0.085 0.000 0.231 77 H C 0.056 175.328 175.328 -0.094 0.000 1.415 77 H CA -0.668 55.318 56.048 -0.104 0.000 1.433 77 H CB 0.716 30.404 29.762 -0.123 0.000 1.544 77 H HN 0.114 nan 8.280 nan 0.000 0.503 78 L N 0.657 121.869 121.223 -0.017 0.000 2.509 78 L HA -0.006 4.383 4.340 0.083 0.000 0.222 78 L C 1.465 178.322 176.870 -0.021 0.000 1.123 78 L CA 0.979 55.794 54.840 -0.043 0.000 0.856 78 L CB -0.168 41.843 42.059 -0.081 0.000 0.985 78 L HN 0.583 nan 8.230 nan 0.000 0.456 79 D N -0.268 120.128 120.400 -0.006 0.000 2.144 79 D HA -0.103 4.587 4.640 0.083 0.000 0.200 79 D C 0.766 177.058 176.300 -0.013 0.000 0.978 79 D CA 1.008 55.003 54.000 -0.008 0.000 0.833 79 D CB 0.246 41.042 40.800 -0.006 0.000 0.961 79 D HN 0.169 nan 8.370 nan 0.000 0.470 80 N N 0.136 118.828 118.700 -0.014 0.000 2.726 80 N HA 0.099 4.889 4.740 0.083 0.000 0.253 80 N C 0.748 176.249 175.510 -0.015 0.000 1.530 80 N CA -0.095 52.939 53.050 -0.026 0.000 0.772 80 N CB 0.251 38.718 38.487 -0.034 0.000 1.220 80 N HN -0.079 nan 8.380 nan 0.000 0.508 81 L N 0.888 122.114 121.223 0.005 0.000 2.083 81 L HA -0.121 4.268 4.340 0.083 0.000 0.209 81 L C 2.018 178.950 176.870 0.104 0.000 1.083 81 L CA 1.103 55.994 54.840 0.085 0.000 0.752 81 L CB -0.064 42.037 42.059 0.070 0.000 0.899 81 L HN 0.365 nan 8.230 nan 0.000 0.433 82 K N 0.023 120.414 120.400 -0.016 0.000 2.044 82 K HA -0.167 4.203 4.320 0.083 0.000 0.210 82 K C 2.123 178.720 176.600 -0.004 0.000 1.049 82 K CA 1.508 57.753 56.287 -0.069 0.000 0.927 82 K CB -0.512 31.814 32.500 -0.289 0.000 0.713 82 K HN 0.418 nan 8.250 nan 0.000 0.443 83 G N 0.144 108.929 108.800 -0.024 0.000 2.402 83 G HA2 -0.208 3.801 3.960 0.083 0.000 0.216 83 G HA3 -0.208 3.801 3.960 0.083 0.000 0.216 83 G C 1.460 176.328 174.900 -0.052 0.000 1.162 83 G CA 1.149 46.234 45.100 -0.025 0.000 0.777 83 G HN 0.217 nan 8.290 nan 0.000 0.539 84 T N 0.818 115.323 114.554 -0.082 0.000 2.746 84 T HA -0.067 4.333 4.350 0.083 0.000 0.267 84 T C 1.592 176.090 174.700 -0.336 0.000 1.039 84 T CA 0.869 62.832 62.100 -0.228 0.000 1.142 84 T CB -0.268 68.444 68.868 -0.261 0.000 0.866 84 T HN 0.246 nan 8.240 nan 0.000 0.444 85 F N 0.592 120.508 119.950 -0.056 0.000 2.660 85 F HA 0.505 5.074 4.527 0.071 0.000 0.302 85 F C 1.998 177.787 175.800 -0.018 0.000 1.103 85 F CA -0.598 57.370 58.000 -0.052 0.000 1.340 85 F CB -0.370 38.574 39.000 -0.095 0.000 1.048 85 F HN 0.079 nan 8.300 nan 0.000 0.551 86 A N -0.062 122.820 122.820 0.104 0.000 1.883 86 A HA -0.197 4.173 4.320 0.083 0.000 0.217 86 A C 2.331 179.969 177.584 0.089 0.000 1.186 86 A CA 2.518 54.617 52.037 0.104 0.000 0.624 86 A CB -1.106 17.939 19.000 0.076 0.000 0.822 86 A HN 0.298 nan 8.150 nan 0.000 0.444 87 T N 0.337 114.924 114.554 0.055 0.000 2.708 87 T HA -0.089 4.310 4.350 0.083 0.000 0.266 87 T C 1.794 176.548 174.700 0.090 0.000 1.037 87 T CA 1.519 63.648 62.100 0.050 0.000 1.146 87 T CB -0.366 68.514 68.868 0.019 0.000 0.865 87 T HN 0.362 nan 8.240 nan 0.000 0.435 88 L N 0.672 121.975 121.223 0.133 0.000 2.141 88 L HA -0.066 4.324 4.340 0.083 0.000 0.209 88 L C 2.845 179.877 176.870 0.269 0.000 1.094 88 L CA 0.787 55.764 54.840 0.228 0.000 0.763 88 L CB -0.499 41.719 42.059 0.265 0.000 0.908 88 L HN 0.273 nan 8.230 nan 0.000 0.437 89 S N -0.012 115.796 115.700 0.181 0.000 2.348 89 S HA -0.227 4.293 4.470 0.083 0.000 0.221 89 S C 1.840 176.502 174.600 0.103 0.000 1.033 89 S CA 1.616 59.928 58.200 0.186 0.000 1.010 89 S CB -0.081 63.229 63.200 0.183 0.000 0.891 89 S HN 0.439 nan 8.310 nan 0.000 0.442 90 E N 0.236 120.470 120.200 0.057 0.000 2.085 90 E HA -0.178 4.222 4.350 0.083 0.000 0.194 90 E C 2.093 178.667 176.600 -0.044 0.000 0.994 90 E CA 1.400 57.789 56.400 -0.019 0.000 0.801 90 E CB -0.294 29.412 29.700 0.009 0.000 0.743 90 E HN 0.418 nan 8.360 nan 0.000 0.453 91 L N 0.391 121.626 121.223 0.019 0.000 2.017 91 L HA -0.182 4.208 4.340 0.083 0.000 0.208 91 L C 1.958 178.778 176.870 -0.082 0.000 1.073 91 L CA 1.978 56.800 54.840 -0.031 0.000 0.745 91 L CB -0.307 41.750 42.059 -0.003 0.000 0.894 91 L HN 0.089 nan 8.230 nan 0.000 0.432 92 H N -2.312 116.757 119.070 -0.001 0.000 2.423 92 H HA -0.141 4.463 4.556 0.080 0.000 0.297 92 H C 2.335 177.617 175.328 -0.077 0.000 1.075 92 H CA 1.677 57.770 56.048 0.075 0.000 1.342 92 H CB -0.423 29.558 29.762 0.364 0.000 1.395 92 H HN 0.534 nan 8.280 nan 0.000 0.530 93 C N 0.188 119.304 119.300 -0.308 0.000 2.518 93 C HA -0.068 4.441 4.460 0.083 0.000 0.279 93 C C 2.099 176.863 174.990 -0.375 0.000 1.279 93 C CA 0.993 59.601 59.018 -0.684 0.000 1.703 93 C CB -0.356 26.685 27.740 -1.166 0.000 2.072 93 C HN 0.536 nan 8.230 nan 0.000 0.487 94 D N -0.092 120.126 120.400 -0.302 0.000 2.305 94 D HA 0.019 4.708 4.640 0.083 0.000 0.206 94 D C 2.138 178.241 176.300 -0.328 0.000 0.974 94 D CA 0.809 54.674 54.000 -0.225 0.000 0.871 94 D CB -0.132 40.600 40.800 -0.114 0.000 0.947 94 D HN 0.507 nan 8.370 nan 0.000 0.516 95 K N -0.048 120.135 120.400 -0.362 0.000 2.286 95 K HA 0.246 4.616 4.320 0.083 0.000 0.203 95 K C 2.096 178.451 176.600 -0.410 0.000 1.078 95 K CA 0.143 56.245 56.287 -0.309 0.000 0.957 95 K CB 0.181 32.586 32.500 -0.157 0.000 1.018 95 K HN 0.135 nan 8.250 nan 0.000 0.484 96 L N 0.554 121.552 121.223 -0.375 0.000 2.416 96 L HA 0.121 4.510 4.340 0.083 0.000 0.216 96 L C -0.249 176.561 176.870 -0.100 0.000 1.098 96 L CA 0.097 54.806 54.840 -0.218 0.000 0.840 96 L CB -0.474 41.446 42.059 -0.231 0.000 0.981 96 L HN 0.317 nan 8.230 nan 0.000 0.462 97 H N -0.596 118.506 119.070 0.054 0.000 2.692 97 H HA -0.103 4.503 4.556 0.084 0.000 0.316 97 H C -0.385 175.059 175.328 0.194 0.000 1.176 97 H CA 0.139 56.259 56.048 0.121 0.000 1.142 97 H CB -2.081 27.744 29.762 0.105 0.000 1.475 97 H HN 0.068 nan 8.280 nan 0.000 0.423 98 V N 1.562 121.578 119.914 0.171 0.000 2.348 98 V HA 0.038 4.208 4.120 0.083 0.000 0.270 98 V C 0.961 177.056 176.094 0.001 0.000 1.037 98 V CA -0.634 61.623 62.300 -0.071 0.000 0.872 98 V CB 1.728 33.373 31.823 -0.298 0.000 1.002 98 V HN 0.305 nan 8.190 nan 0.000 0.464 99 D N 7.688 128.102 120.400 0.024 0.000 2.520 99 D HA 0.044 4.734 4.640 0.083 0.000 0.243 99 D C -1.493 174.532 176.300 -0.458 0.000 1.160 99 D CA -1.469 52.467 54.000 -0.107 0.000 0.877 99 D CB 1.743 42.551 40.800 0.014 0.000 1.150 99 D HN 0.240 nan 8.370 nan 0.000 0.494 100 P HA -0.134 nan 4.420 nan 0.000 0.223 100 P C 0.939 177.947 177.300 -0.487 0.000 1.144 100 P CA 0.747 63.391 63.100 -0.759 0.000 0.783 100 P CB 0.260 31.663 31.700 -0.496 0.000 0.771 101 E N 0.566 120.587 120.200 -0.298 0.000 2.160 101 E HA -0.227 4.173 4.350 0.083 0.000 0.195 101 E C 1.464 177.955 176.600 -0.182 0.000 0.991 101 E CA 1.646 57.946 56.400 -0.167 0.000 0.810 101 E CB -1.072 28.580 29.700 -0.080 0.000 0.742 101 E HN 0.273 nan 8.360 nan 0.000 0.466 102 N N -0.972 117.554 118.700 -0.290 0.000 2.149 102 N HA -0.143 4.647 4.740 0.083 0.000 0.188 102 N C 1.179 176.597 175.510 -0.153 0.000 1.019 102 N CA 1.450 54.364 53.050 -0.227 0.000 0.857 102 N CB -0.239 38.084 38.487 -0.274 0.000 0.997 102 N HN 0.174 nan 8.380 nan 0.000 0.426 103 F N 1.000 120.904 119.950 -0.078 0.000 2.186 103 F HA 0.021 4.600 4.527 0.086 0.000 0.299 103 F C 2.154 177.907 175.800 -0.078 0.000 1.090 103 F CA 0.746 58.690 58.000 -0.094 0.000 1.307 103 F CB -0.558 38.361 39.000 -0.136 0.000 1.019 103 F HN -0.030 nan 8.300 nan 0.000 0.489 104 R N 0.290 120.831 120.500 0.069 0.000 2.075 104 R HA -0.069 4.321 4.340 0.083 0.000 0.232 104 R C 2.232 178.518 176.300 -0.023 0.000 1.126 104 R CA 1.184 57.296 56.100 0.019 0.000 0.963 104 R CB -0.807 29.487 30.300 -0.011 0.000 0.858 104 R HN 0.308 nan 8.270 nan 0.000 0.435 105 L N 0.596 121.767 121.223 -0.086 0.000 2.042 105 L HA -0.205 4.185 4.340 0.083 0.000 0.210 105 L C 2.453 179.292 176.870 -0.053 0.000 1.076 105 L CA 0.823 55.555 54.840 -0.179 0.000 0.749 105 L CB -0.480 41.359 42.059 -0.367 0.000 0.893 105 L HN 0.166 nan 8.230 nan 0.000 0.432 106 L N 0.295 121.519 121.223 0.001 0.000 2.083 106 L HA -0.075 4.315 4.340 0.083 0.000 0.209 106 L C 2.361 179.233 176.870 0.004 0.000 1.083 106 L CA 2.021 56.876 54.840 0.026 0.000 0.752 106 L CB -1.040 41.050 42.059 0.052 0.000 0.899 106 L HN 0.144 nan 8.230 nan 0.000 0.433 107 G N -0.754 108.055 108.800 0.015 0.000 2.440 107 G HA2 -0.315 3.695 3.960 0.083 0.000 0.218 107 G HA3 -0.315 3.695 3.960 0.083 0.000 0.218 107 G C 1.448 176.377 174.900 0.049 0.000 1.154 107 G CA 0.865 45.980 45.100 0.024 0.000 0.767 107 G HN 0.446 nan 8.290 nan 0.000 0.552 108 N N 0.253 118.984 118.700 0.053 0.000 2.188 108 N HA -0.071 4.719 4.740 0.083 0.000 0.184 108 N C 2.348 177.907 175.510 0.081 0.000 1.018 108 N CA 0.939 54.036 53.050 0.078 0.000 0.858 108 N CB -0.397 38.135 38.487 0.076 0.000 0.989 108 N HN 0.201 nan 8.380 nan 0.000 0.426 109 V N 1.430 121.392 119.914 0.081 0.000 2.343 109 V HA -0.170 3.999 4.120 0.083 0.000 0.247 109 V C 2.372 178.471 176.094 0.008 0.000 1.051 109 V CA 0.982 63.320 62.300 0.063 0.000 1.036 109 V CB -0.562 31.310 31.823 0.081 0.000 0.654 109 V HN 0.191 nan 8.190 nan 0.000 0.451 110 L N 0.136 121.352 121.223 -0.012 0.000 2.042 110 L HA -0.145 4.245 4.340 0.083 0.000 0.210 110 L C 2.374 179.218 176.870 -0.042 0.000 1.076 110 L CA 1.897 56.709 54.840 -0.046 0.000 0.749 110 L CB -0.587 41.410 42.059 -0.104 0.000 0.893 110 L HN 0.128 nan 8.230 nan 0.000 0.432 111 V N -1.114 118.810 119.914 0.016 0.000 2.332 111 V HA -0.378 3.791 4.120 0.083 0.000 0.248 111 V C 2.655 178.695 176.094 -0.088 0.000 1.055 111 V CA 1.932 64.251 62.300 0.031 0.000 1.038 111 V CB -0.852 31.087 31.823 0.192 0.000 0.651 111 V HN 0.665 nan 8.190 nan 0.000 0.450 112 C N -0.747 118.539 119.300 -0.024 0.000 2.413 112 C HA -0.126 4.383 4.460 0.083 0.000 0.276 112 C C 2.746 177.693 174.990 -0.073 0.000 1.248 112 C CA 0.977 59.974 59.018 -0.036 0.000 1.742 112 C CB -0.896 26.838 27.740 -0.010 0.000 2.017 112 C HN 0.449 nan 8.230 nan 0.000 0.481 113 V N 0.903 120.773 119.914 -0.073 0.000 2.343 113 V HA -0.213 3.956 4.120 0.083 0.000 0.247 113 V C 2.326 178.349 176.094 -0.118 0.000 1.051 113 V CA 1.834 64.102 62.300 -0.054 0.000 1.036 113 V CB -0.605 31.180 31.823 -0.063 0.000 0.654 113 V HN 0.557 nan 8.190 nan 0.000 0.451 114 L N 0.007 121.079 121.223 -0.252 0.000 2.083 114 L HA -0.164 4.226 4.340 0.083 0.000 0.209 114 L C 2.716 179.281 176.870 -0.508 0.000 1.083 114 L CA 1.563 56.184 54.840 -0.366 0.000 0.752 114 L CB -0.803 40.893 42.059 -0.605 0.000 0.899 114 L HN 0.365 nan 8.230 nan 0.000 0.433 115 A N -0.667 121.736 122.820 -0.694 0.000 1.873 115 A HA -0.284 4.086 4.320 0.083 0.000 0.215 115 A C 2.160 179.738 177.584 -0.010 0.000 1.186 115 A CA 1.802 53.648 52.037 -0.318 0.000 0.616 115 A CB -0.805 18.143 19.000 -0.087 0.000 0.823 115 A HN 0.460 nan 8.150 nan 0.000 0.442 116 H N -0.968 118.035 119.070 -0.112 0.000 2.352 116 H HA -0.189 4.416 4.556 0.082 0.000 0.299 116 H C 1.994 177.273 175.328 -0.081 0.000 1.097 116 H CA 2.184 58.189 56.048 -0.072 0.000 1.311 116 H CB -0.440 29.280 29.762 -0.070 0.000 1.377 116 H HN 0.706 nan 8.280 nan 0.000 0.504 117 H N -1.171 117.739 119.070 -0.267 0.000 2.333 117 H HA -0.098 4.515 4.556 0.095 0.000 0.302 117 H C 1.347 176.410 175.328 -0.442 0.000 1.075 117 H CA 1.582 57.351 56.048 -0.465 0.000 1.348 117 H CB -0.122 29.267 29.762 -0.622 0.000 1.393 117 H HN 0.363 nan 8.280 nan 0.000 0.509 118 F N 0.314 120.188 119.950 -0.127 0.000 2.664 118 F HA 0.157 4.726 4.527 0.071 0.000 0.296 118 F C 2.031 177.807 175.800 -0.040 0.000 1.125 118 F CA 0.748 58.693 58.000 -0.092 0.000 1.444 118 F CB -0.146 38.885 39.000 0.052 0.000 1.114 118 F HN 0.421 nan 8.300 nan 0.000 0.576 119 G N 1.545 110.422 108.800 0.129 0.000 2.611 119 G HA2 -0.441 3.569 3.960 0.083 0.000 0.301 119 G HA3 -0.441 3.569 3.960 0.083 0.000 0.301 119 G C 1.305 176.308 174.900 0.171 0.000 1.233 119 G CA 0.682 45.850 45.100 0.113 0.000 0.993 119 G HN 0.400 nan 8.290 nan 0.000 0.553 120 K N 1.050 121.521 120.400 0.119 0.000 2.280 120 K HA -0.017 4.353 4.320 0.083 0.000 0.202 120 K C 2.133 178.805 176.600 0.120 0.000 1.047 120 K CA 1.790 58.142 56.287 0.108 0.000 0.942 120 K CB -0.091 32.450 32.500 0.067 0.000 0.739 120 K HN 0.633 nan 8.250 nan 0.000 0.457 121 E N 0.898 121.188 120.200 0.150 0.000 2.204 121 E HA -0.150 4.250 4.350 0.083 0.000 0.195 121 E C -0.191 176.497 176.600 0.146 0.000 0.990 121 E CA 0.345 56.823 56.400 0.130 0.000 0.821 121 E CB 0.023 29.809 29.700 0.144 0.000 0.750 121 E HN 0.306 nan 8.360 nan 0.000 0.477 122 F N 2.819 122.802 119.950 0.054 0.000 2.626 122 F HA 0.099 4.675 4.527 0.082 0.000 0.353 122 F C 0.158 175.986 175.800 0.047 0.000 1.230 122 F CA -0.275 57.748 58.000 0.039 0.000 1.298 122 F CB -0.356 38.696 39.000 0.087 0.000 1.670 122 F HN -0.155 nan 8.300 nan 0.000 0.633 123 T N 1.864 116.364 114.554 -0.090 0.000 2.813 123 T HA 0.200 4.600 4.350 0.083 0.000 0.297 123 T C -1.567 173.034 174.700 -0.166 0.000 1.036 123 T CA -1.410 60.642 62.100 -0.079 0.000 1.044 123 T CB 1.067 69.902 68.868 -0.055 0.000 0.993 123 T HN 0.182 nan 8.240 nan 0.000 0.535 124 P HA -0.012 nan 4.420 nan 0.000 0.216 124 P C -1.448 175.789 177.300 -0.105 0.000 1.153 124 P CA 1.187 64.237 63.100 -0.084 0.000 0.858 124 P CB -1.203 30.479 31.700 -0.029 0.000 0.789 125 P HA -0.098 nan 4.420 nan 0.000 0.217 125 P C 1.609 178.844 177.300 -0.108 0.000 1.150 125 P CA 0.982 64.036 63.100 -0.076 0.000 0.832 125 P CB -0.447 31.222 31.700 -0.052 0.000 0.787 126 V N 0.074 119.885 119.914 -0.171 0.000 2.358 126 V HA -0.267 3.902 4.120 0.083 0.000 0.246 126 V C 2.742 178.661 176.094 -0.291 0.000 1.047 126 V CA 1.917 64.101 62.300 -0.192 0.000 1.035 126 V CB -1.226 30.457 31.823 -0.233 0.000 0.658 126 V HN 0.198 nan 8.190 nan 0.000 0.452 127 Q N 0.114 119.562 119.800 -0.587 0.000 2.061 127 Q HA -0.246 4.144 4.340 0.083 0.000 0.204 127 Q C 2.254 178.221 176.000 -0.055 0.000 0.984 127 Q CA 2.185 57.716 55.803 -0.454 0.000 0.846 127 Q CB -0.297 28.239 28.738 -0.337 0.000 0.902 127 Q HN 0.617 nan 8.270 nan 0.000 0.421 128 A N 0.813 123.599 122.820 -0.057 0.000 1.908 128 A HA -0.147 4.222 4.320 0.083 0.000 0.218 128 A C 2.293 179.882 177.584 0.009 0.000 1.181 128 A CA 1.813 53.847 52.037 -0.004 0.000 0.627 128 A CB -0.982 18.008 19.000 -0.017 0.000 0.818 128 A HN 0.589 nan 8.150 nan 0.000 0.445 129 A N -1.526 121.287 122.820 -0.012 0.000 1.877 129 A HA -0.096 4.273 4.320 0.083 0.000 0.216 129 A C 2.091 179.637 177.584 -0.064 0.000 1.186 129 A CA 1.568 53.575 52.037 -0.050 0.000 0.620 129 A CB -0.825 18.122 19.000 -0.088 0.000 0.822 129 A HN 0.581 nan 8.150 nan 0.000 0.443 130 Y N 0.261 120.582 120.300 0.035 0.000 2.293 130 Y HA -0.196 4.398 4.550 0.073 0.000 0.291 130 Y C 2.832 178.802 175.900 0.117 0.000 1.137 130 Y CA 1.643 59.818 58.100 0.126 0.000 1.202 130 Y CB -0.023 38.604 38.460 0.278 0.000 0.990 130 Y HN 0.332 nan 8.280 nan 0.000 0.537 131 Q N 0.462 120.388 119.800 0.211 0.000 2.124 131 Q HA -0.189 4.201 4.340 0.083 0.000 0.202 131 Q C 1.998 178.046 176.000 0.081 0.000 0.977 131 Q CA 1.338 57.228 55.803 0.144 0.000 0.850 131 Q CB -0.283 28.520 28.738 0.107 0.000 0.901 131 Q HN 0.518 nan 8.270 nan 0.000 0.429 132 K N 0.058 120.481 120.400 0.039 0.000 2.057 132 K HA -0.084 4.286 4.320 0.083 0.000 0.207 132 K C 2.232 178.820 176.600 -0.020 0.000 1.049 132 K CA 1.110 57.397 56.287 0.001 0.000 0.931 132 K CB -0.064 32.425 32.500 -0.018 0.000 0.714 132 K HN -0.016 nan 8.250 nan 0.000 0.440 133 V N 1.417 121.309 119.914 -0.036 0.000 2.261 133 V HA -0.238 3.932 4.120 0.083 0.000 0.246 133 V C 2.411 178.517 176.094 0.020 0.000 1.047 133 V CA 2.032 64.290 62.300 -0.070 0.000 1.015 133 V CB -0.520 31.207 31.823 -0.160 0.000 0.642 133 V HN 0.255 nan 8.190 nan 0.000 0.446 134 V N -0.789 119.205 119.914 0.134 0.000 2.427 134 V HA -0.098 4.072 4.120 0.083 0.000 0.248 134 V C 2.447 178.579 176.094 0.064 0.000 1.051 134 V CA 1.824 64.223 62.300 0.165 0.000 1.048 134 V CB -1.322 30.612 31.823 0.184 0.000 0.666 134 V HN 0.383 nan 8.190 nan 0.000 0.456 135 A N 1.438 124.281 122.820 0.039 0.000 1.902 135 A HA 0.066 4.436 4.320 0.083 0.000 0.217 135 A C 2.402 179.966 177.584 -0.032 0.000 1.181 135 A CA 1.957 53.998 52.037 0.006 0.000 0.623 135 A CB -1.507 17.497 19.000 0.007 0.000 0.818 135 A HN 0.702 nan 8.150 nan 0.000 0.443 136 G N -0.564 108.205 108.800 -0.051 0.000 2.418 136 G HA2 -0.108 3.901 3.960 0.083 0.000 0.217 136 G HA3 -0.108 3.901 3.960 0.083 0.000 0.217 136 G C 1.506 176.321 174.900 -0.142 0.000 1.158 136 G CA 1.267 46.315 45.100 -0.086 0.000 0.771 136 G HN 0.317 nan 8.290 nan 0.000 0.545 137 V N 1.496 121.298 119.914 -0.186 0.000 2.358 137 V HA -0.098 4.071 4.120 0.083 0.000 0.246 137 V C 3.314 179.188 176.094 -0.366 0.000 1.047 137 V CA 1.979 64.046 62.300 -0.387 0.000 1.035 137 V CB -0.813 30.781 31.823 -0.382 0.000 0.658 137 V HN 0.473 nan 8.190 nan 0.000 0.452 138 A N 0.355 123.070 122.820 -0.175 0.000 1.902 138 A HA -0.265 4.105 4.320 0.083 0.000 0.217 138 A C 2.046 179.592 177.584 -0.064 0.000 1.181 138 A CA 2.242 54.224 52.037 -0.092 0.000 0.623 138 A CB -0.881 18.143 19.000 0.039 0.000 0.818 138 A HN 0.691 nan 8.150 nan 0.000 0.443 139 N N 0.089 118.754 118.700 -0.058 0.000 2.104 139 N HA -0.115 4.674 4.740 0.083 0.000 0.190 139 N C 1.960 177.457 175.510 -0.021 0.000 1.024 139 N CA 1.031 54.066 53.050 -0.025 0.000 0.853 139 N CB -0.247 38.223 38.487 -0.028 0.000 1.008 139 N HN 0.515 nan 8.380 nan 0.000 0.424 140 A N 1.256 124.020 122.820 -0.094 0.000 1.898 140 A HA -0.061 4.309 4.320 0.083 0.000 0.216 140 A C 2.119 179.683 177.584 -0.032 0.000 1.181 140 A CA 0.982 52.981 52.037 -0.063 0.000 0.620 140 A CB -0.655 18.303 19.000 -0.069 0.000 0.819 140 A HN 0.173 nan 8.150 nan 0.000 0.442 141 L N -0.871 120.223 121.223 -0.215 0.000 2.201 141 L HA -0.126 4.264 4.340 0.083 0.000 0.212 141 L C 2.795 179.711 176.870 0.077 0.000 1.105 141 L CA 0.795 55.475 54.840 -0.267 0.000 0.775 141 L CB -0.286 41.182 42.059 -0.985 0.000 0.913 141 L HN 0.436 nan 8.230 nan 0.000 0.440 142 A N -1.834 121.044 122.820 0.096 0.000 2.169 142 A HA -0.164 4.205 4.320 0.083 0.000 0.212 142 A C 2.128 179.825 177.584 0.187 0.000 1.153 142 A CA 0.521 52.606 52.037 0.080 0.000 0.756 142 A CB -0.714 18.275 19.000 -0.018 0.000 0.813 142 A HN 0.430 nan 8.150 nan 0.000 0.471 143 H N 0.140 119.262 119.070 0.086 0.000 2.423 143 H HA -0.000 4.605 4.556 0.083 0.000 0.297 143 H C 0.770 176.066 175.328 -0.054 0.000 1.075 143 H CA 1.214 57.279 56.048 0.028 0.000 1.342 143 H CB 0.263 30.053 29.762 0.046 0.000 1.395 143 H HN 0.205 nan 8.280 nan 0.000 0.530 144 K N 0.760 121.184 120.400 0.040 0.000 2.458 144 K HA -0.020 4.350 4.320 0.083 0.000 0.194 144 K C -0.544 175.928 176.600 -0.213 0.000 1.024 144 K CA -0.026 56.207 56.287 -0.090 0.000 1.108 144 K CB -0.241 32.291 32.500 0.053 0.000 0.846 144 K HN 0.272 nan 8.250 nan 0.000 0.518 145 Y N 1.798 121.908 120.300 -0.315 0.000 2.613 145 Y HA 0.078 4.676 4.550 0.081 0.000 0.354 145 Y C 0.879 176.591 175.900 -0.314 0.000 1.063 145 Y CA -0.101 57.882 58.100 -0.197 0.000 1.384 145 Y CB -0.015 38.400 38.460 -0.075 0.000 1.199 145 Y HN 0.008 nan 8.280 nan 0.000 0.517 146 H N 0.000 119.120 119.070 0.084 0.000 2.539 146 H HA 0.000 4.606 4.556 0.083 0.000 0.296 146 H CA 0.000 56.071 56.048 0.039 0.000 1.023 146 H CB 0.000 29.760 29.762 -0.003 0.000 1.292 146 H HN 0.000 nan 8.280 nan 0.000 0.496