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 2iey_1_B DATA FIRST_RESID 5 DATA SEQUENCE DYDYLIKLLA LGDSGVGKTT FLYRYTDNKF NPKFITTVGI DFREKRVVYD DATA SEQUENCE TXXXXXXXXK AFKVHLQLWD TAGLERFRSL TTAFFRDAXG FLLXFDLTSQ DATA SEQUENCE QSFLNVRNWX SXXXXXXXXX NPDIVLIGNK ADLPDQREVN ERQARELAEK DATA SEQUENCE YGIPYFETSA ATGQNVEKSV ETLLDLIXKR 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 5 D HA 0.000 nan 4.640 nan 0.000 0.175 5 D C 0.000 176.304 176.300 0.006 0.000 2.045 5 D CA 0.000 53.970 54.000 -0.050 0.000 0.868 5 D CB 0.000 40.828 40.800 0.048 0.000 0.688 6 Y N 1.257 121.564 120.300 0.013 0.000 2.699 6 Y HA 0.718 5.268 4.550 0.001 0.000 0.326 6 Y C 0.368 176.299 175.900 0.051 0.000 1.141 6 Y CA -0.634 57.485 58.100 0.031 0.000 1.246 6 Y CB 0.593 39.072 38.460 0.030 0.000 1.426 6 Y HN -0.426 nan 8.280 nan 0.000 0.559 7 D N -0.825 119.801 120.400 0.376 0.000 2.685 7 D HA 0.112 4.752 4.640 0.001 0.000 0.257 7 D C -0.469 176.111 176.300 0.466 0.000 1.472 7 D CA 0.553 54.748 54.000 0.326 0.000 1.125 7 D CB -0.539 40.471 40.800 0.351 0.000 0.969 7 D HN 0.422 nan 8.370 nan 0.000 0.281 8 Y N -0.138 120.283 120.300 0.201 0.000 2.281 8 Y HA 0.464 5.015 4.550 0.001 0.000 0.337 8 Y C 0.111 176.076 175.900 0.109 0.000 1.304 8 Y CA -0.686 57.503 58.100 0.148 0.000 1.465 8 Y CB 0.421 38.924 38.460 0.072 0.000 1.350 8 Y HN -0.074 nan 8.280 nan 0.000 0.575 9 L N 3.861 125.198 121.223 0.189 0.000 2.529 9 L HA 0.477 4.817 4.340 0.001 0.000 0.258 9 L C -1.090 175.786 176.870 0.010 0.000 1.032 9 L CA -0.279 54.555 54.840 -0.010 0.000 0.899 9 L CB 0.397 42.440 42.059 -0.026 0.000 1.174 9 L HN 0.531 nan 8.230 nan 0.000 0.458 10 I N 0.298 120.870 120.570 0.003 0.000 2.498 10 I HA 0.556 4.726 4.170 0.001 0.000 0.301 10 I C -0.616 175.472 176.117 -0.048 0.000 0.984 10 I CA -0.502 60.798 61.300 -0.000 0.000 1.204 10 I CB 1.437 39.452 38.000 0.025 0.000 1.362 10 I HN 0.535 nan 8.210 nan 0.000 0.471 11 K N 6.674 127.032 120.400 -0.070 0.000 2.182 11 K HA 0.635 4.956 4.320 0.001 0.000 0.262 11 K C -1.608 174.901 176.600 -0.152 0.000 0.957 11 K CA -0.699 55.523 56.287 -0.109 0.000 0.842 11 K CB 1.303 33.725 32.500 -0.130 0.000 1.099 11 K HN 0.780 nan 8.250 nan 0.000 0.438 12 L N 5.207 126.342 121.223 -0.146 0.000 2.365 12 L HA 0.529 4.869 4.340 0.001 0.000 0.273 12 L C -0.652 176.097 176.870 -0.200 0.000 1.000 12 L CA -1.036 53.687 54.840 -0.195 0.000 0.819 12 L CB 1.717 43.701 42.059 -0.125 0.000 1.284 12 L HN 0.539 nan 8.230 nan 0.000 0.418 13 L N 2.502 123.535 121.223 -0.317 0.000 2.341 13 L HA 0.777 5.118 4.340 0.001 0.000 0.278 13 L C -0.330 176.430 176.870 -0.184 0.000 1.005 13 L CA -0.419 54.282 54.840 -0.232 0.000 0.818 13 L CB 1.868 43.735 42.059 -0.320 0.000 1.259 13 L HN 0.803 nan 8.230 nan 0.000 0.418 14 A N 6.179 128.924 122.820 -0.125 0.000 2.305 14 A HA 0.815 5.135 4.320 0.001 0.000 0.322 14 A C -1.064 176.376 177.584 -0.240 0.000 1.187 14 A CA -0.494 51.449 52.037 -0.157 0.000 0.825 14 A CB 0.925 19.857 19.000 -0.112 0.000 1.164 14 A HN 0.687 nan 8.150 nan 0.000 0.498 15 L N 1.512 122.523 121.223 -0.352 0.000 2.388 15 L HA 0.926 5.266 4.340 0.001 0.000 0.264 15 L C 0.327 176.689 176.870 -0.847 0.000 0.998 15 L CA -0.464 53.966 54.840 -0.684 0.000 0.817 15 L CB 2.419 44.074 42.059 -0.675 0.000 1.338 15 L HN 1.161 nan 8.230 nan 0.000 0.414 16 G N 0.440 108.518 108.800 -1.203 0.000 2.353 16 G HA2 0.156 4.116 3.960 0.001 0.000 0.308 16 G HA3 0.156 4.116 3.960 0.001 0.000 0.308 16 G C -1.903 172.931 174.900 -0.110 0.000 1.418 16 G CA -0.950 43.769 45.100 -0.635 0.000 0.966 16 G HN 0.449 nan 8.290 nan 0.000 0.638 17 D N -0.193 120.307 120.400 0.167 0.000 2.352 17 D HA 0.380 5.021 4.640 0.001 0.000 0.238 17 D C 1.015 177.388 176.300 0.122 0.000 1.286 17 D CA 0.392 54.533 54.000 0.236 0.000 0.923 17 D CB 0.708 41.638 40.800 0.216 0.000 1.146 17 D HN 0.418 nan 8.370 nan 0.000 0.471 18 S N -0.481 115.287 115.700 0.114 0.000 2.465 18 S HA 0.375 4.846 4.470 0.001 0.000 0.307 18 S C 0.845 175.482 174.600 0.061 0.000 1.187 18 S CA 0.454 58.699 58.200 0.074 0.000 1.141 18 S CB -1.110 62.129 63.200 0.065 0.000 1.108 18 S HN 0.655 nan 8.310 nan 0.000 0.525 19 G N 2.582 111.410 108.800 0.047 0.000 2.141 19 G HA2 -0.240 3.720 3.960 0.001 0.000 0.195 19 G HA3 -0.240 3.720 3.960 0.001 0.000 0.195 19 G C 0.579 175.504 174.900 0.041 0.000 1.012 19 G CA 0.136 45.260 45.100 0.041 0.000 0.696 19 G HN 1.517 nan 8.290 nan 0.000 0.508 20 V N -2.807 117.128 119.914 0.035 0.000 2.719 20 V HA 0.567 4.687 4.120 0.001 0.000 0.252 20 V C 1.752 177.843 176.094 -0.005 0.000 1.065 20 V CA 1.717 64.031 62.300 0.024 0.000 1.086 20 V CB 0.134 31.971 31.823 0.024 0.000 0.700 20 V HN 2.254 nan 8.190 nan 0.000 0.467 21 G N 0.202 109.004 108.800 0.003 0.000 2.245 21 G HA2 -0.123 3.838 3.960 0.001 0.000 0.116 21 G HA3 -0.123 3.838 3.960 0.001 0.000 0.116 21 G C 0.293 175.224 174.900 0.051 0.000 1.054 21 G CA 0.151 45.269 45.100 0.030 0.000 0.728 21 G HN 0.462 nan 8.290 nan 0.000 0.483 22 K N -0.414 119.999 120.400 0.023 0.000 2.044 22 K HA 0.030 4.350 4.320 0.001 0.000 0.204 22 K C 2.534 179.204 176.600 0.116 0.000 1.049 22 K CA 1.605 57.909 56.287 0.030 0.000 0.945 22 K CB -0.159 32.320 32.500 -0.034 0.000 0.724 22 K HN 0.259 nan 8.250 nan 0.000 0.440 23 T N 1.169 115.776 114.554 0.088 0.000 2.643 23 T HA -0.143 4.208 4.350 0.001 0.000 0.264 23 T C 2.008 176.796 174.700 0.147 0.000 1.045 23 T CA 1.985 64.144 62.100 0.097 0.000 1.155 23 T CB -0.553 68.342 68.868 0.044 0.000 0.863 23 T HN 0.239 nan 8.240 nan 0.000 0.420 24 T N 2.031 116.665 114.554 0.132 0.000 2.635 24 T HA -0.146 4.205 4.350 0.001 0.000 0.267 24 T C 1.571 176.397 174.700 0.209 0.000 1.040 24 T CA 1.593 63.791 62.100 0.163 0.000 1.156 24 T CB -0.715 68.226 68.868 0.122 0.000 0.863 24 T HN 0.377 nan 8.240 nan 0.000 0.430 25 F N 1.516 121.500 119.950 0.056 0.000 2.095 25 F HA -0.087 4.441 4.527 0.001 0.000 0.298 25 F C 2.003 177.845 175.800 0.071 0.000 1.104 25 F CA 1.255 59.276 58.000 0.035 0.000 1.232 25 F CB -0.410 38.581 39.000 -0.015 0.000 0.987 25 F HN 0.053 nan 8.300 nan 0.000 0.475 26 L N -1.035 120.344 121.223 0.260 0.000 1.994 26 L HA -0.255 4.086 4.340 0.001 0.000 0.208 26 L C 2.412 179.359 176.870 0.128 0.000 1.071 26 L CA 1.905 56.855 54.840 0.182 0.000 0.745 26 L CB -1.175 41.012 42.059 0.214 0.000 0.892 26 L HN 0.254 nan 8.230 nan 0.000 0.431 27 Y N 1.022 121.336 120.300 0.023 0.000 2.114 27 Y HA -0.408 4.143 4.550 0.001 0.000 0.282 27 Y C 2.907 178.774 175.900 -0.055 0.000 1.165 27 Y CA 1.903 59.998 58.100 -0.009 0.000 1.148 27 Y CB -0.040 38.419 38.460 -0.002 0.000 0.972 27 Y HN 0.059 nan 8.280 nan 0.000 0.504 28 R N -0.084 120.349 120.500 -0.112 0.000 2.083 28 R HA -0.270 4.071 4.340 0.001 0.000 0.237 28 R C 2.151 178.293 176.300 -0.262 0.000 1.137 28 R CA 2.372 58.329 56.100 -0.238 0.000 0.951 28 R CB -1.651 28.541 30.300 -0.180 0.000 0.851 28 R HN 0.623 nan 8.270 nan 0.000 0.434 29 Y N 0.779 120.856 120.300 -0.372 0.000 2.133 29 Y HA -0.106 4.445 4.550 0.001 0.000 0.287 29 Y C 0.830 176.596 175.900 -0.224 0.000 1.134 29 Y CA 1.829 59.727 58.100 -0.336 0.000 1.133 29 Y CB -0.232 37.999 38.460 -0.382 0.000 0.987 29 Y HN 0.254 nan 8.280 nan 0.000 0.502 30 T N -0.101 114.323 114.554 -0.217 0.000 4.098 30 T HA 0.039 4.389 4.350 0.001 0.000 0.291 30 T C -0.258 174.285 174.700 -0.262 0.000 1.440 30 T CA -0.449 61.512 62.100 -0.233 0.000 1.164 30 T CB -0.477 68.383 68.868 -0.013 0.000 1.313 30 T HN 0.264 nan 8.240 nan 0.000 0.951 31 D N 2.502 122.692 120.400 -0.350 0.000 2.398 31 D HA 0.067 4.707 4.640 0.001 0.000 0.250 31 D C 0.870 176.984 176.300 -0.311 0.000 1.287 31 D CA 0.157 53.923 54.000 -0.389 0.000 0.992 31 D CB -0.011 40.574 40.800 -0.358 0.000 1.071 31 D HN 0.906 nan 8.370 nan 0.000 0.514 32 N N 1.547 120.067 118.700 -0.299 0.000 2.072 32 N HA -0.026 4.714 4.740 0.001 0.000 0.246 32 N C 0.255 175.490 175.510 -0.459 0.000 1.215 32 N CA -0.506 52.326 53.050 -0.362 0.000 0.799 32 N CB 0.332 38.667 38.487 -0.253 0.000 1.407 32 N HN -0.002 nan 8.380 nan 0.000 0.489 33 K N -0.069 120.204 120.400 -0.211 0.000 3.472 33 K HA -0.172 4.149 4.320 0.001 0.000 0.315 33 K C -1.137 175.397 176.600 -0.110 0.000 1.320 33 K CA 0.846 57.061 56.287 -0.120 0.000 0.962 33 K CB -2.018 30.394 32.500 -0.148 0.000 1.251 33 K HN 0.299 nan 8.250 nan 0.000 0.443 34 F N 1.919 121.888 119.950 0.031 0.000 2.471 34 F HA 0.120 4.647 4.527 0.001 0.000 0.365 34 F C 0.811 176.639 175.800 0.046 0.000 1.095 34 F CA -0.752 57.265 58.000 0.029 0.000 1.174 34 F CB 0.422 39.430 39.000 0.012 0.000 1.105 34 F HN -0.024 nan 8.300 nan 0.000 0.535 35 N N 4.706 123.547 118.700 0.235 0.000 2.886 35 N HA 0.234 4.974 4.740 0.001 0.000 0.285 35 N C -2.601 172.984 175.510 0.125 0.000 1.706 35 N CA -1.217 51.925 53.050 0.153 0.000 0.904 35 N CB 0.218 38.772 38.487 0.112 0.000 1.224 35 N HN 0.280 nan 8.380 nan 0.000 0.488 36 P HA 0.117 nan 4.420 nan 0.000 0.267 36 P C 0.028 177.385 177.300 0.094 0.000 1.209 36 P CA 0.248 63.401 63.100 0.087 0.000 0.763 36 P CB 1.133 32.874 31.700 0.069 0.000 0.816 37 K N 2.272 122.721 120.400 0.082 0.000 2.143 37 K HA 0.360 4.681 4.320 0.001 0.000 0.272 37 K C -0.620 176.052 176.600 0.120 0.000 1.001 37 K CA -0.538 55.803 56.287 0.090 0.000 0.915 37 K CB 0.930 33.461 32.500 0.053 0.000 1.047 37 K HN 0.388 nan 8.250 nan 0.000 0.458 38 F N 5.273 125.215 119.950 -0.014 0.000 2.388 38 F HA 0.401 4.928 4.527 0.001 0.000 0.358 38 F C -0.439 175.343 175.800 -0.030 0.000 1.122 38 F CA -0.935 57.047 58.000 -0.031 0.000 1.056 38 F CB 0.530 39.493 39.000 -0.062 0.000 1.155 38 F HN 0.350 nan 8.300 nan 0.000 0.461 39 I N 3.381 123.609 120.570 -0.570 0.000 2.498 39 I HA 0.668 4.839 4.170 0.001 0.000 0.290 39 I C -1.240 174.520 176.117 -0.594 0.000 1.032 39 I CA -0.457 60.594 61.300 -0.415 0.000 1.073 39 I CB 2.059 39.945 38.000 -0.189 0.000 1.251 39 I HN 0.416 nan 8.210 nan 0.000 0.426 40 T N 3.005 117.329 114.554 -0.383 0.000 2.916 40 T HA 0.399 4.750 4.350 0.001 0.000 0.298 40 T C 0.048 174.692 174.700 -0.093 0.000 1.031 40 T CA -0.522 61.430 62.100 -0.246 0.000 0.993 40 T CB 1.885 70.654 68.868 -0.165 0.000 1.045 40 T HN 0.857 nan 8.240 nan 0.000 0.454 41 T N 0.249 114.762 114.554 -0.068 0.000 2.930 41 T HA 0.482 4.832 4.350 0.001 0.000 0.306 41 T C 0.136 174.832 174.700 -0.005 0.000 1.045 41 T CA -0.600 61.482 62.100 -0.030 0.000 1.134 41 T CB 0.090 68.944 68.868 -0.025 0.000 0.961 41 T HN 0.663 nan 8.240 nan 0.000 0.545 42 V N 0.071 119.989 119.914 0.006 0.000 2.567 42 V HA 0.795 4.916 4.120 0.001 0.000 0.298 42 V C 0.336 176.441 176.094 0.018 0.000 1.047 42 V CA -0.939 61.370 62.300 0.016 0.000 0.880 42 V CB 1.086 32.922 31.823 0.022 0.000 1.009 42 V HN 1.254 nan 8.190 nan 0.000 0.429 43 G N 5.278 114.086 108.800 0.013 0.000 2.380 43 G HA2 0.628 4.589 3.960 0.001 0.000 0.262 43 G HA3 0.628 4.589 3.960 0.001 0.000 0.262 43 G C -0.246 174.656 174.900 0.003 0.000 1.243 43 G CA -0.503 44.604 45.100 0.012 0.000 0.865 43 G HN 1.377 nan 8.290 nan 0.000 0.513 44 I N 0.211 120.776 120.570 -0.008 0.000 2.439 44 I HA 0.323 4.494 4.170 0.001 0.000 0.283 44 I C -0.717 175.336 176.117 -0.108 0.000 1.023 44 I CA -1.104 60.172 61.300 -0.041 0.000 1.100 44 I CB 1.885 39.894 38.000 0.014 0.000 1.238 44 I HN 0.234 nan 8.210 nan 0.000 0.445 45 D N 6.669 127.021 120.400 -0.080 0.000 2.548 45 D HA 0.216 4.856 4.640 0.001 0.000 0.231 45 D C -0.521 175.686 176.300 -0.156 0.000 1.142 45 D CA 1.436 55.379 54.000 -0.096 0.000 0.866 45 D CB 0.929 41.674 40.800 -0.092 0.000 1.190 45 D HN 0.607 nan 8.370 nan 0.000 0.469 46 F N -1.149 118.542 119.950 -0.431 0.000 2.831 46 F HA 0.627 5.155 4.527 0.001 0.000 0.318 46 F C -1.094 174.542 175.800 -0.273 0.000 1.174 46 F CA -1.222 56.465 58.000 -0.522 0.000 0.918 46 F CB 1.414 39.790 39.000 -1.040 0.000 1.364 46 F HN 0.077 nan 8.300 nan 0.000 0.475 47 R N 0.276 120.581 120.500 -0.325 0.000 2.817 47 R HA 0.642 4.982 4.340 0.001 0.000 0.268 47 R C -1.769 174.465 176.300 -0.110 0.000 1.027 47 R CA -1.083 54.820 56.100 -0.327 0.000 0.928 47 R CB 2.894 33.096 30.300 -0.162 0.000 1.228 47 R HN 0.890 nan 8.270 nan 0.000 0.469 48 E N 0.860 120.983 120.200 -0.128 0.000 2.392 48 E HA 0.467 4.818 4.350 0.001 0.000 0.279 48 E C -1.571 174.927 176.600 -0.170 0.000 0.964 48 E CA -1.194 55.158 56.400 -0.079 0.000 0.777 48 E CB 3.005 32.733 29.700 0.047 0.000 1.249 48 E HN 0.289 nan 8.360 nan 0.000 0.449 49 K N 1.866 122.116 120.400 -0.250 0.000 2.588 49 K HA 0.286 4.607 4.320 0.001 0.000 0.250 49 K C -1.203 175.241 176.600 -0.259 0.000 0.972 49 K CA -0.582 55.581 56.287 -0.208 0.000 0.821 49 K CB 1.814 34.254 32.500 -0.100 0.000 1.249 49 K HN 0.564 nan 8.250 nan 0.000 0.442 50 R N 1.442 121.806 120.500 -0.228 0.000 2.543 50 R HA 0.307 4.647 4.340 0.001 0.000 0.277 50 R C -0.250 176.037 176.300 -0.023 0.000 1.074 50 R CA -0.428 55.611 56.100 -0.102 0.000 1.076 50 R CB 0.865 31.170 30.300 0.008 0.000 0.993 50 R HN 0.371 nan 8.270 nan 0.000 0.459 51 V N -0.285 119.644 119.914 0.025 0.000 2.655 51 V HA 0.295 4.415 4.120 0.001 0.000 0.301 51 V C -0.181 175.979 176.094 0.109 0.000 1.082 51 V CA -1.161 61.171 62.300 0.054 0.000 0.899 51 V CB 1.428 33.275 31.823 0.040 0.000 1.014 51 V HN 0.531 nan 8.190 nan 0.000 0.429 52 V N 5.594 125.576 119.914 0.113 0.000 2.963 52 V HA 0.464 4.584 4.120 0.001 0.000 0.306 52 V C -0.706 175.526 176.094 0.230 0.000 1.077 52 V CA 0.406 62.796 62.300 0.150 0.000 1.124 52 V CB 1.273 33.154 31.823 0.097 0.000 0.987 52 V HN 1.223 nan 8.190 nan 0.000 0.487 53 Y N 5.052 125.417 120.300 0.110 0.000 2.315 53 Y HA 0.500 5.050 4.550 0.000 0.000 0.324 53 Y C -0.847 175.148 175.900 0.158 0.000 1.062 53 Y CA -1.401 56.769 58.100 0.116 0.000 1.159 53 Y CB 1.315 39.841 38.460 0.110 0.000 1.145 53 Y HN 0.745 nan 8.280 nan 0.000 0.442 54 D N 4.568 124.731 120.400 -0.397 0.000 2.252 54 D HA 0.758 5.399 4.640 0.001 0.000 0.245 54 D C -0.515 175.520 176.300 -0.442 0.000 1.009 54 D CA -0.150 53.664 54.000 -0.311 0.000 0.870 54 D CB 2.422 43.143 40.800 -0.130 0.000 1.251 54 D HN 0.616 nan 8.370 nan 0.000 0.460 65 A N 4.099 126.786 122.820 -0.220 0.000 2.654 65 A HA 0.616 4.937 4.320 0.001 0.000 0.345 65 A C -0.576 176.953 177.584 -0.092 0.000 1.368 65 A CA -0.554 51.413 52.037 -0.115 0.000 0.895 65 A CB -0.354 18.606 19.000 -0.066 0.000 1.143 65 A HN 0.465 nan 8.150 nan 0.000 0.490 66 F N 1.246 121.216 119.950 0.033 0.000 2.545 66 F HA 0.218 4.745 4.527 0.001 0.000 0.348 66 F C 1.078 176.949 175.800 0.118 0.000 1.163 66 F CA 1.039 59.098 58.000 0.099 0.000 1.331 66 F CB 0.907 40.021 39.000 0.189 0.000 1.138 66 F HN 0.375 nan 8.300 nan 0.000 0.602 67 K N 1.454 122.046 120.400 0.320 0.000 2.207 67 K HA 0.766 5.086 4.320 0.001 0.000 0.255 67 K C -1.372 175.365 176.600 0.228 0.000 0.941 67 K CA -0.850 55.571 56.287 0.224 0.000 0.825 67 K CB 2.413 35.004 32.500 0.151 0.000 1.119 67 K HN 0.289 nan 8.250 nan 0.000 0.430 68 V N 1.367 121.388 119.914 0.179 0.000 2.925 68 V HA 0.270 4.391 4.120 0.001 0.000 0.311 68 V C -1.377 174.810 176.094 0.156 0.000 1.104 68 V CA -0.949 61.437 62.300 0.142 0.000 0.954 68 V CB 1.988 33.854 31.823 0.071 0.000 1.022 68 V HN 0.847 nan 8.190 nan 0.000 0.427 69 H N 3.157 122.262 119.070 0.059 0.000 2.609 69 H HA 0.732 5.289 4.556 0.002 0.000 0.344 69 H C -1.382 173.988 175.328 0.070 0.000 1.040 69 H CA -0.565 55.522 56.048 0.065 0.000 1.216 69 H CB 1.347 31.151 29.762 0.071 0.000 1.529 69 H HN 0.555 nan 8.280 nan 0.000 0.519 70 L N 4.563 125.766 121.223 -0.033 0.000 2.322 70 L HA 0.388 4.728 4.340 0.001 0.000 0.279 70 L C -0.306 176.667 176.870 0.170 0.000 1.036 70 L CA -0.747 54.137 54.840 0.073 0.000 0.807 70 L CB 1.904 43.969 42.059 0.011 0.000 1.226 70 L HN 0.620 nan 8.230 nan 0.000 0.433 71 Q N 3.345 123.306 119.800 0.269 0.000 2.348 71 Q HA 0.444 4.785 4.340 0.001 0.000 0.265 71 Q C -1.371 174.895 176.000 0.444 0.000 0.998 71 Q CA -0.782 55.276 55.803 0.425 0.000 0.831 71 Q CB 1.940 30.984 28.738 0.509 0.000 1.251 71 Q HN 0.317 nan 8.270 nan 0.000 0.456 72 L N 3.420 124.860 121.223 0.362 0.000 2.262 72 L HA 0.436 4.777 4.340 0.001 0.000 0.288 72 L C -0.848 176.220 176.870 0.328 0.000 1.035 72 L CA -0.303 54.716 54.840 0.297 0.000 0.820 72 L CB -0.377 41.763 42.059 0.134 0.000 1.204 72 L HN 0.585 nan 8.230 nan 0.000 0.424 73 W N 2.815 124.172 121.300 0.096 0.000 2.606 73 W HA 0.508 5.168 4.660 0.000 0.000 0.332 73 W C 0.286 176.837 176.519 0.053 0.000 1.052 73 W CA -0.744 56.653 57.345 0.087 0.000 1.223 73 W CB 1.191 30.683 29.460 0.053 0.000 1.383 73 W HN 0.481 nan 8.180 nan 0.000 0.524 74 D N -0.068 120.481 120.400 0.247 0.000 2.481 74 D HA 0.164 4.804 4.640 0.001 0.000 0.244 74 D C 0.847 177.234 176.300 0.145 0.000 1.057 74 D CA -0.560 53.533 54.000 0.156 0.000 0.848 74 D CB 1.848 42.704 40.800 0.093 0.000 1.388 74 D HN 0.419 nan 8.370 nan 0.000 0.475 75 T N -1.080 113.544 114.554 0.117 0.000 2.962 75 T HA -0.055 4.296 4.350 0.001 0.000 0.270 75 T C 1.810 176.565 174.700 0.092 0.000 1.088 75 T CA 0.866 63.029 62.100 0.105 0.000 1.127 75 T CB -0.270 68.651 68.868 0.088 0.000 0.883 75 T HN 0.505 nan 8.240 nan 0.000 0.493 76 A N 0.997 123.863 122.820 0.077 0.000 2.248 76 A HA 0.422 4.743 4.320 0.001 0.000 0.210 76 A C 2.350 179.967 177.584 0.056 0.000 1.174 76 A CA 0.901 52.977 52.037 0.064 0.000 0.750 76 A CB -1.079 17.950 19.000 0.049 0.000 0.780 76 A HN 0.612 nan 8.150 nan 0.000 0.478 77 G N -0.798 108.039 108.800 0.062 0.000 2.545 77 G HA2 0.026 3.987 3.960 0.001 0.000 0.212 77 G HA3 0.026 3.987 3.960 0.001 0.000 0.212 77 G C 1.336 176.249 174.900 0.022 0.000 1.144 77 G CA 0.499 45.624 45.100 0.041 0.000 0.813 77 G HN 0.407 nan 8.290 nan 0.000 0.531 78 L N 1.378 122.630 121.223 0.050 0.000 2.263 78 L HA -0.048 4.293 4.340 0.001 0.000 0.216 78 L C 1.987 178.829 176.870 -0.047 0.000 1.111 78 L CA 1.045 55.890 54.840 0.010 0.000 0.773 78 L CB -0.214 41.900 42.059 0.091 0.000 0.906 78 L HN 0.496 nan 8.230 nan 0.000 0.439 79 E N -0.377 119.861 120.200 0.063 0.000 2.860 79 E HA -0.159 4.192 4.350 0.001 0.000 0.318 79 E C 0.985 177.568 176.600 -0.028 0.000 1.481 79 E CA -0.147 56.327 56.400 0.124 0.000 1.613 79 E CB -0.165 29.630 29.700 0.159 0.000 1.279 79 E HN 0.142 nan 8.360 nan 0.000 0.489 80 R N 0.625 120.960 120.500 -0.275 0.000 2.363 80 R HA 0.122 4.463 4.340 0.001 0.000 0.236 80 R C -0.391 175.720 176.300 -0.316 0.000 0.966 80 R CA -0.041 55.903 56.100 -0.260 0.000 1.100 80 R CB -0.444 29.698 30.300 -0.263 0.000 1.125 80 R HN 0.354 nan 8.270 nan 0.000 0.514 81 F N -1.011 118.997 119.950 0.096 0.000 2.757 81 F HA 0.248 4.775 4.527 0.001 0.000 0.292 81 F C 1.353 177.205 175.800 0.087 0.000 1.204 81 F CA -0.230 57.835 58.000 0.109 0.000 1.417 81 F CB 0.184 39.244 39.000 0.100 0.000 1.001 81 F HN -0.111 nan 8.300 nan 0.000 0.508 82 R N -0.589 120.002 120.500 0.151 0.000 2.427 82 R HA 0.192 4.532 4.340 0.001 0.000 0.262 82 R C 1.219 177.572 176.300 0.088 0.000 0.943 82 R CA 0.311 56.474 56.100 0.105 0.000 1.081 82 R CB 0.103 30.440 30.300 0.062 0.000 1.166 82 R HN 0.161 nan 8.270 nan 0.000 0.534 83 S N -2.111 113.656 115.700 0.111 0.000 2.302 83 S HA 0.057 4.528 4.470 0.001 0.000 0.258 83 S C 0.732 175.416 174.600 0.140 0.000 0.957 83 S CA -0.202 58.058 58.200 0.100 0.000 1.330 83 S CB -0.494 62.739 63.200 0.056 0.000 0.982 83 S HN 0.275 nan 8.310 nan 0.000 0.459 84 L N 2.388 123.711 121.223 0.165 0.000 2.179 84 L HA 0.125 4.466 4.340 0.001 0.000 0.208 84 L C 2.086 179.221 176.870 0.443 0.000 1.096 84 L CA 2.186 57.175 54.840 0.248 0.000 0.779 84 L CB -0.306 41.888 42.059 0.225 0.000 0.922 84 L HN 0.556 nan 8.230 nan 0.000 0.443 85 T N -5.311 109.534 114.554 0.486 0.000 3.088 85 T HA -0.093 4.258 4.350 0.001 0.000 0.259 85 T C 1.686 176.653 174.700 0.445 0.000 1.122 85 T CA 1.052 63.477 62.100 0.541 0.000 1.095 85 T CB -0.324 68.793 68.868 0.415 0.000 0.930 85 T HN 0.258 nan 8.240 nan 0.000 0.508 86 T N 1.055 115.791 114.554 0.304 0.000 2.978 86 T HA 0.300 4.651 4.350 0.001 0.000 0.262 86 T C 2.158 176.976 174.700 0.196 0.000 1.063 86 T CA 0.838 63.081 62.100 0.239 0.000 1.140 86 T CB -0.614 68.333 68.868 0.131 0.000 0.886 86 T HN 0.524 nan 8.240 nan 0.000 0.470 87 A N -0.471 122.425 122.820 0.125 0.000 2.121 87 A HA 0.179 4.499 4.320 0.001 0.000 0.218 87 A C 1.714 179.168 177.584 -0.217 0.000 1.154 87 A CA 0.853 52.854 52.037 -0.060 0.000 0.679 87 A CB -0.678 18.275 19.000 -0.079 0.000 0.795 87 A HN 0.597 nan 8.150 nan 0.000 0.458 88 F N -2.640 117.350 119.950 0.068 0.000 2.220 88 F HA 0.111 4.639 4.527 0.001 0.000 0.290 88 F C 1.909 177.747 175.800 0.064 0.000 1.080 88 F CA 0.739 58.760 58.000 0.036 0.000 1.318 88 F CB -0.370 38.682 39.000 0.086 0.000 1.063 88 F HN 0.265 nan 8.300 nan 0.000 0.498 89 F N 1.190 121.283 119.950 0.238 0.000 2.134 89 F HA -0.064 4.463 4.527 0.001 0.000 0.299 89 F C 1.577 177.442 175.800 0.109 0.000 1.097 89 F CA 0.967 59.081 58.000 0.188 0.000 1.264 89 F CB -0.253 38.854 39.000 0.178 0.000 1.001 89 F HN -0.316 nan 8.300 nan 0.000 0.479 90 R N 1.299 121.981 120.500 0.302 0.000 2.421 90 R HA -0.052 4.289 4.340 0.001 0.000 0.305 90 R C 0.229 176.566 176.300 0.060 0.000 1.039 90 R CA 0.763 56.969 56.100 0.176 0.000 1.003 90 R CB -0.130 30.232 30.300 0.103 0.000 0.959 90 R HN 0.393 nan 8.270 nan 0.000 0.427 91 D N 0.517 120.958 120.400 0.067 0.000 2.837 91 D HA -0.222 4.418 4.640 0.001 0.000 0.195 91 D C -0.110 176.157 176.300 -0.055 0.000 1.033 91 D CA 1.607 55.612 54.000 0.008 0.000 1.021 91 D CB -0.866 39.921 40.800 -0.022 0.000 1.101 91 D HN 0.691 nan 8.370 nan 0.000 0.431 95 F N 0.898 120.813 119.950 -0.058 0.000 2.915 95 F HA 0.368 4.895 4.527 0.001 0.000 0.350 95 F C -0.520 175.235 175.800 -0.075 0.000 1.248 95 F CA -0.828 57.124 58.000 -0.081 0.000 1.084 95 F CB 2.011 40.959 39.000 -0.087 0.000 1.391 95 F HN 0.187 nan 8.300 nan 0.000 0.548 96 L N 5.230 126.463 121.223 0.016 0.000 2.282 96 L HA 0.391 4.731 4.340 0.001 0.000 0.287 96 L C 0.272 177.099 176.870 -0.072 0.000 1.075 96 L CA 0.001 54.808 54.840 -0.055 0.000 0.839 96 L CB -0.082 41.870 42.059 -0.178 0.000 1.219 96 L HN 0.581 nan 8.230 nan 0.000 0.434 100 D N 1.820 122.335 120.400 0.191 0.000 2.233 100 D HA 0.370 5.010 4.640 0.001 0.000 0.240 100 D C 0.682 177.089 176.300 0.177 0.000 1.074 100 D CA -0.302 53.739 54.000 0.067 0.000 0.838 100 D CB 1.762 42.635 40.800 0.122 0.000 1.124 100 D HN 0.746 nan 8.370 nan 0.000 0.475 101 L N 2.448 123.673 121.223 0.005 0.000 2.156 101 L HA -0.107 4.233 4.340 0.001 0.000 0.208 101 L C 2.098 179.041 176.870 0.122 0.000 1.095 101 L CA 1.170 56.077 54.840 0.112 0.000 0.770 101 L CB -0.340 41.730 42.059 0.018 0.000 0.914 101 L HN 0.511 nan 8.230 nan 0.000 0.439 102 T N -4.616 109.988 114.554 0.084 0.000 3.252 102 T HA 0.049 4.399 4.350 0.001 0.000 0.250 102 T C 0.589 175.344 174.700 0.092 0.000 1.123 102 T CA -0.073 62.070 62.100 0.072 0.000 1.006 102 T CB 0.033 68.930 68.868 0.048 0.000 0.992 102 T HN 0.089 nan 8.240 nan 0.000 0.547 103 S N 0.214 115.997 115.700 0.140 0.000 2.776 103 S HA 0.298 4.769 4.470 0.001 0.000 0.284 103 S C 0.760 175.475 174.600 0.191 0.000 1.160 103 S CA -0.700 57.587 58.200 0.145 0.000 1.051 103 S CB 1.481 64.766 63.200 0.143 0.000 1.037 103 S HN 0.122 nan 8.310 nan 0.000 0.485 104 Q N 2.431 122.318 119.800 0.144 0.000 2.030 104 Q HA -0.155 4.185 4.340 0.001 0.000 0.204 104 Q C 1.744 177.853 176.000 0.182 0.000 0.986 104 Q CA 1.952 57.853 55.803 0.164 0.000 0.843 104 Q CB -0.404 28.401 28.738 0.112 0.000 0.904 104 Q HN 0.872 nan 8.270 nan 0.000 0.420 105 Q N 0.526 120.401 119.800 0.125 0.000 2.028 105 Q HA -0.223 4.117 4.340 0.001 0.000 0.213 105 Q C 2.024 178.092 176.000 0.113 0.000 1.017 105 Q CA 3.063 58.922 55.803 0.094 0.000 0.875 105 Q CB -0.612 28.173 28.738 0.078 0.000 0.962 105 Q HN 0.503 nan 8.270 nan 0.000 0.413 106 S N -0.603 115.200 115.700 0.173 0.000 2.368 106 S HA -0.281 4.190 4.470 0.001 0.000 0.226 106 S C 1.878 176.592 174.600 0.190 0.000 1.044 106 S CA 1.560 59.898 58.200 0.230 0.000 1.062 106 S CB -1.257 62.133 63.200 0.316 0.000 0.931 106 S HN 0.543 nan 8.310 nan 0.000 0.440 107 F N 2.423 122.346 119.950 -0.045 0.000 2.069 107 F HA -0.010 4.518 4.527 0.001 0.000 0.298 107 F C 2.107 177.757 175.800 -0.251 0.000 1.113 107 F CA 1.550 59.267 58.000 -0.472 0.000 1.214 107 F CB -0.334 38.315 39.000 -0.586 0.000 0.978 107 F HN 0.145 nan 8.300 nan 0.000 0.474 108 L N 0.515 121.527 121.223 -0.351 0.000 2.191 108 L HA -0.229 4.112 4.340 0.001 0.000 0.212 108 L C 1.710 178.422 176.870 -0.264 0.000 1.103 108 L CA 1.560 56.160 54.840 -0.401 0.000 0.769 108 L CB -0.838 41.140 42.059 -0.134 0.000 0.908 108 L HN 0.303 nan 8.230 nan 0.000 0.438 109 N N -0.992 117.636 118.700 -0.121 0.000 2.512 109 N HA -0.098 4.642 4.740 0.001 0.000 0.183 109 N C 1.710 177.249 175.510 0.049 0.000 1.073 109 N CA 0.227 53.254 53.050 -0.039 0.000 0.911 109 N CB 0.207 38.738 38.487 0.073 0.000 0.964 109 N HN 0.110 nan 8.380 nan 0.000 0.447 110 V N 2.300 122.215 119.914 0.002 0.000 2.515 110 V HA -0.263 3.858 4.120 0.001 0.000 0.250 110 V C 2.275 178.403 176.094 0.057 0.000 1.058 110 V CA 1.531 63.901 62.300 0.116 0.000 1.064 110 V CB -0.587 31.192 31.823 -0.074 0.000 0.675 110 V HN 0.415 nan 8.190 nan 0.000 0.461 111 R N 1.977 122.422 120.500 -0.093 0.000 2.191 111 R HA -0.259 4.082 4.340 0.001 0.000 0.248 111 R C 1.000 177.303 176.300 0.006 0.000 1.127 111 R CA 2.638 58.715 56.100 -0.038 0.000 0.943 111 R CB -0.803 29.434 30.300 -0.106 0.000 0.891 111 R HN 0.547 nan 8.270 nan 0.000 0.439 112 N N -0.446 118.218 118.700 -0.061 0.000 2.990 112 N HA 0.213 4.954 4.740 0.001 0.000 0.288 112 N C -1.587 173.843 175.510 -0.133 0.000 1.624 112 N CA -0.501 52.495 53.050 -0.090 0.000 0.961 112 N CB 0.462 38.873 38.487 -0.127 0.000 1.259 112 N HN 0.193 nan 8.380 nan 0.000 0.489 126 P HA 0.561 nan 4.420 nan 0.000 0.304 126 P C -1.233 176.084 177.300 0.028 0.000 1.310 126 P CA -0.362 62.761 63.100 0.039 0.000 0.796 126 P CB 0.732 32.521 31.700 0.147 0.000 1.297 127 D N -0.304 120.172 120.400 0.126 0.000 2.351 127 D HA 0.422 5.062 4.640 0.001 0.000 0.251 127 D C -0.009 176.395 176.300 0.173 0.000 1.137 127 D CA 0.023 54.095 54.000 0.120 0.000 0.879 127 D CB 0.328 41.198 40.800 0.117 0.000 1.181 127 D HN 0.267 nan 8.370 nan 0.000 0.448 128 I N -0.860 119.775 120.570 0.108 0.000 2.969 128 I HA 0.682 4.852 4.170 0.001 0.000 0.307 128 I C -1.067 175.130 176.117 0.133 0.000 1.149 128 I CA -1.392 59.979 61.300 0.118 0.000 1.008 128 I CB 2.075 40.071 38.000 -0.006 0.000 1.232 128 I HN 0.037 nan 8.210 nan 0.000 0.435 129 V N 4.110 124.114 119.914 0.151 0.000 2.610 129 V HA 0.273 4.394 4.120 0.001 0.000 0.298 129 V C -0.623 175.587 176.094 0.193 0.000 1.067 129 V CA -0.455 61.955 62.300 0.185 0.000 0.894 129 V CB 2.144 34.097 31.823 0.216 0.000 1.015 129 V HN 0.580 nan 8.190 nan 0.000 0.432 130 L N 6.698 128.071 121.223 0.251 0.000 2.380 130 L HA 0.623 4.964 4.340 0.001 0.000 0.273 130 L C -0.557 176.528 176.870 0.358 0.000 1.138 130 L CA 0.680 55.719 54.840 0.332 0.000 0.832 130 L CB 0.651 42.956 42.059 0.411 0.000 1.124 130 L HN 0.558 nan 8.230 nan 0.000 0.454 131 I N 4.196 124.917 120.570 0.250 0.000 2.499 131 I HA 0.501 4.672 4.170 0.001 0.000 0.288 131 I C 0.076 176.074 176.117 -0.197 0.000 1.048 131 I CA -0.474 60.832 61.300 0.010 0.000 1.062 131 I CB 2.050 39.929 38.000 -0.202 0.000 1.238 131 I HN 0.747 nan 8.210 nan 0.000 0.426 132 G N 4.016 112.604 108.800 -0.353 0.000 2.660 132 G HA2 0.405 4.366 3.960 0.001 0.000 0.305 132 G HA3 0.405 4.366 3.960 0.001 0.000 0.305 132 G C -1.094 173.518 174.900 -0.481 0.000 1.329 132 G CA -0.371 44.231 45.100 -0.829 0.000 1.000 132 G HN 0.547 nan 8.290 nan 0.000 0.514 133 N N 1.056 119.481 118.700 -0.458 0.000 2.477 133 N HA 0.475 5.216 4.740 0.001 0.000 0.284 133 N C 0.535 175.965 175.510 -0.133 0.000 1.182 133 N CA -0.610 52.311 53.050 -0.215 0.000 0.949 133 N CB 0.791 39.181 38.487 -0.162 0.000 1.204 133 N HN 0.362 nan 8.380 nan 0.000 0.526 134 K N -0.466 119.900 120.400 -0.056 0.000 3.365 134 K HA -0.139 4.182 4.320 0.001 0.000 0.291 134 K C 0.228 176.817 176.600 -0.019 0.000 1.295 134 K CA 0.700 56.974 56.287 -0.023 0.000 0.851 134 K CB -1.992 30.500 32.500 -0.014 0.000 1.406 134 K HN 0.552 nan 8.250 nan 0.000 0.506 135 A N 1.753 124.558 122.820 -0.027 0.000 2.019 135 A HA -0.187 4.134 4.320 0.001 0.000 0.219 135 A C 1.842 179.424 177.584 -0.003 0.000 1.164 135 A CA 1.867 53.894 52.037 -0.016 0.000 0.644 135 A CB -0.339 18.648 19.000 -0.022 0.000 0.805 135 A HN 0.586 nan 8.150 nan 0.000 0.449 136 D N -0.395 120.005 120.400 -0.001 0.000 2.378 136 D HA -0.037 4.604 4.640 0.001 0.000 0.222 136 D C -0.118 176.185 176.300 0.005 0.000 0.980 136 D CA 0.437 54.439 54.000 0.003 0.000 0.907 136 D CB -0.186 40.617 40.800 0.004 0.000 0.899 136 D HN 0.377 nan 8.370 nan 0.000 0.527 137 L N 0.845 122.072 121.223 0.006 0.000 2.371 137 L HA 0.328 4.669 4.340 0.001 0.000 0.262 137 L C -2.090 174.787 176.870 0.011 0.000 1.054 137 L CA -1.606 53.239 54.840 0.010 0.000 0.924 137 L CB 1.774 43.841 42.059 0.013 0.000 1.295 137 L HN -0.267 nan 8.230 nan 0.000 0.441 138 P HA 0.022 nan 4.420 nan 0.000 0.249 138 P C 0.199 177.506 177.300 0.012 0.000 1.229 138 P CA 0.512 63.619 63.100 0.011 0.000 0.788 138 P CB 0.305 32.010 31.700 0.009 0.000 1.072 139 D N -1.458 118.949 120.400 0.012 0.000 2.454 139 D HA 0.015 4.656 4.640 0.001 0.000 0.219 139 D C 1.570 177.879 176.300 0.014 0.000 1.081 139 D CA 0.370 54.377 54.000 0.012 0.000 0.867 139 D CB -0.563 40.243 40.800 0.010 0.000 1.054 139 D HN -0.006 nan 8.370 nan 0.000 0.500 140 Q N 0.495 120.306 119.800 0.017 0.000 2.472 140 Q HA 0.101 4.441 4.340 0.001 0.000 0.208 140 Q C 0.649 176.665 176.000 0.027 0.000 0.958 140 Q CA 0.045 55.860 55.803 0.022 0.000 0.932 140 Q CB 0.004 28.756 28.738 0.023 0.000 1.007 140 Q HN 0.170 nan 8.270 nan 0.000 0.508 141 R N 1.546 122.060 120.500 0.025 0.000 2.585 141 R HA -0.090 4.250 4.340 0.001 0.000 0.275 141 R C 0.234 176.552 176.300 0.030 0.000 1.018 141 R CA 0.957 57.075 56.100 0.030 0.000 1.072 141 R CB 0.305 30.619 30.300 0.024 0.000 0.953 141 R HN 0.334 nan 8.270 nan 0.000 0.419 142 E N 2.180 122.403 120.200 0.039 0.000 2.801 142 E HA 0.108 4.458 4.350 0.001 0.000 0.212 142 E C -1.093 175.517 176.600 0.017 0.000 0.963 142 E CA -0.355 56.062 56.400 0.029 0.000 1.247 142 E CB 0.810 30.533 29.700 0.038 0.000 1.076 142 E HN 0.239 nan 8.360 nan 0.000 0.504 143 V N 3.263 123.190 119.914 0.022 0.000 2.350 143 V HA 0.216 4.337 4.120 0.001 0.000 0.285 143 V C -0.211 175.833 176.094 -0.083 0.000 1.014 143 V CA -0.964 61.302 62.300 -0.057 0.000 0.831 143 V CB 0.793 32.650 31.823 0.057 0.000 1.000 143 V HN 0.385 nan 8.190 nan 0.000 0.433 144 N N 2.728 121.335 118.700 -0.155 0.000 2.399 144 N HA 0.108 4.848 4.740 0.001 0.000 0.250 144 N C 0.879 176.310 175.510 -0.132 0.000 1.272 144 N CA -0.213 52.771 53.050 -0.110 0.000 0.928 144 N CB 1.057 39.484 38.487 -0.100 0.000 1.158 144 N HN 0.681 nan 8.380 nan 0.000 0.463 145 E N 0.337 120.507 120.200 -0.050 0.000 2.016 145 E HA -0.216 4.135 4.350 0.001 0.000 0.190 145 E C 1.842 178.380 176.600 -0.103 0.000 0.985 145 E CA 0.509 56.907 56.400 -0.004 0.000 0.802 145 E CB -0.074 29.663 29.700 0.062 0.000 0.762 145 E HN 0.640 nan 8.360 nan 0.000 0.448 146 R N 0.519 120.967 120.500 -0.087 0.000 2.140 146 R HA -0.285 4.056 4.340 0.001 0.000 0.250 146 R C 2.589 178.801 176.300 -0.146 0.000 1.150 146 R CA 2.457 58.500 56.100 -0.096 0.000 0.966 146 R CB -0.340 29.919 30.300 -0.069 0.000 0.869 146 R HN 0.462 nan 8.270 nan 0.000 0.445 147 Q N -0.839 118.843 119.800 -0.197 0.000 2.096 147 Q HA -0.028 4.313 4.340 0.001 0.000 0.197 147 Q C 2.013 177.867 176.000 -0.244 0.000 0.964 147 Q CA 1.118 56.801 55.803 -0.200 0.000 0.838 147 Q CB -0.278 28.313 28.738 -0.244 0.000 0.906 147 Q HN 0.319 nan 8.270 nan 0.000 0.444 148 A N 3.243 125.791 122.820 -0.453 0.000 1.859 148 A HA -0.280 4.040 4.320 0.001 0.000 0.217 148 A C 2.361 179.615 177.584 -0.549 0.000 1.198 148 A CA 2.253 53.992 52.037 -0.497 0.000 0.629 148 A CB -0.826 17.786 19.000 -0.647 0.000 0.830 148 A HN 0.601 nan 8.150 nan 0.000 0.446 149 R N -0.405 119.744 120.500 -0.586 0.000 2.115 149 R HA -0.088 4.252 4.340 0.001 0.000 0.230 149 R C 1.949 178.122 176.300 -0.211 0.000 1.111 149 R CA 1.498 57.376 56.100 -0.370 0.000 0.976 149 R CB -0.600 29.587 30.300 -0.188 0.000 0.870 149 R HN 0.695 nan 8.270 nan 0.000 0.445 150 E N 1.163 121.257 120.200 -0.176 0.000 2.038 150 E HA -0.222 4.129 4.350 0.001 0.000 0.195 150 E C 2.019 178.519 176.600 -0.168 0.000 1.000 150 E CA 1.480 57.801 56.400 -0.132 0.000 0.803 150 E CB -0.062 29.580 29.700 -0.096 0.000 0.750 150 E HN 0.285 nan 8.360 nan 0.000 0.448 151 L N 0.882 122.003 121.223 -0.169 0.000 2.012 151 L HA -0.140 4.200 4.340 0.001 0.000 0.210 151 L C 2.228 178.855 176.870 -0.406 0.000 1.073 151 L CA 2.437 57.106 54.840 -0.285 0.000 0.748 151 L CB -0.921 41.039 42.059 -0.166 0.000 0.891 151 L HN 0.147 nan 8.230 nan 0.000 0.431 152 A N -0.627 122.043 122.820 -0.250 0.000 1.908 152 A HA -0.272 4.049 4.320 0.001 0.000 0.218 152 A C 2.269 179.772 177.584 -0.136 0.000 1.181 152 A CA 1.894 53.843 52.037 -0.147 0.000 0.627 152 A CB -0.817 18.124 19.000 -0.099 0.000 0.818 152 A HN 0.615 nan 8.150 nan 0.000 0.445 153 E N 0.257 120.367 120.200 -0.149 0.000 2.072 153 E HA -0.156 4.194 4.350 0.001 0.000 0.191 153 E C 1.922 178.442 176.600 -0.133 0.000 0.985 153 E CA 1.628 57.966 56.400 -0.103 0.000 0.801 153 E CB -0.344 29.304 29.700 -0.087 0.000 0.750 153 E HN 0.544 nan 8.360 nan 0.000 0.452 154 K N -1.046 119.204 120.400 -0.249 0.000 2.286 154 K HA -0.193 4.127 4.320 0.001 0.000 0.203 154 K C 0.882 177.367 176.600 -0.193 0.000 1.045 154 K CA 1.309 57.435 56.287 -0.268 0.000 0.935 154 K CB -0.066 32.204 32.500 -0.383 0.000 0.737 154 K HN 0.169 nan 8.250 nan 0.000 0.460 155 Y N -1.300 118.985 120.300 -0.024 0.000 2.612 155 Y HA 0.323 4.874 4.550 0.001 0.000 0.221 155 Y C 1.698 177.590 175.900 -0.013 0.000 0.991 155 Y CA 0.263 58.351 58.100 -0.021 0.000 1.165 155 Y CB -0.307 38.140 38.460 -0.022 0.000 1.043 155 Y HN -0.019 nan 8.280 nan 0.000 0.474 156 G N 0.073 108.985 108.800 0.187 0.000 5.473 156 G HA2 0.274 4.234 3.960 0.001 0.000 0.206 156 G HA3 0.274 4.234 3.960 0.001 0.000 0.206 156 G C -0.654 174.297 174.900 0.085 0.000 0.904 156 G CA -0.209 44.946 45.100 0.091 0.000 0.697 156 G HN 0.370 nan 8.290 nan 0.000 0.279 157 I N -1.929 118.704 120.570 0.104 0.000 2.750 157 I HA 0.838 5.008 4.170 0.001 0.000 0.308 157 I C -2.527 173.632 176.117 0.070 0.000 1.016 157 I CA -2.946 58.416 61.300 0.102 0.000 1.098 157 I CB 1.828 39.917 38.000 0.149 0.000 1.279 157 I HN -0.187 nan 8.210 nan 0.000 0.454 158 P HA 0.194 nan 4.420 nan 0.000 0.272 158 P C -1.751 175.523 177.300 -0.043 0.000 1.223 158 P CA 0.180 63.253 63.100 -0.046 0.000 0.784 158 P CB 0.257 31.934 31.700 -0.038 0.000 0.923 159 Y N 1.414 121.472 120.300 -0.404 0.000 2.446 159 Y HA 0.651 5.201 4.550 0.001 0.000 0.345 159 Y C -1.467 174.070 175.900 -0.604 0.000 0.984 159 Y CA -1.003 56.916 58.100 -0.303 0.000 1.058 159 Y CB 1.220 39.601 38.460 -0.132 0.000 1.220 159 Y HN 0.202 nan 8.280 nan 0.000 0.455 160 F N 3.489 123.036 119.950 -0.672 0.000 2.557 160 F HA 0.299 4.826 4.527 0.001 0.000 0.316 160 F C -0.612 174.713 175.800 -0.792 0.000 1.141 160 F CA -0.919 56.720 58.000 -0.602 0.000 0.922 160 F CB 2.008 40.862 39.000 -0.242 0.000 1.194 160 F HN 0.449 nan 8.300 nan 0.000 0.443 161 E N 1.926 121.861 120.200 -0.442 0.000 2.194 161 E HA 0.418 4.769 4.350 0.001 0.000 0.284 161 E C -0.227 176.317 176.600 -0.093 0.000 1.035 161 E CA -0.125 56.123 56.400 -0.252 0.000 0.836 161 E CB 1.057 30.670 29.700 -0.145 0.000 1.070 161 E HN 0.604 nan 8.360 nan 0.000 0.401 162 T N -0.213 114.290 114.554 -0.086 0.000 2.888 162 T HA 0.732 5.082 4.350 0.001 0.000 0.288 162 T C -0.559 174.142 174.700 0.002 0.000 1.063 162 T CA -0.956 61.140 62.100 -0.007 0.000 1.010 162 T CB 1.770 70.683 68.868 0.075 0.000 1.214 162 T HN 0.199 nan 8.240 nan 0.000 0.533 163 S N -0.793 114.933 115.700 0.044 0.000 2.652 163 S HA 0.592 5.062 4.470 0.001 0.000 0.273 163 S C 0.605 175.239 174.600 0.057 0.000 1.172 163 S CA -0.136 58.088 58.200 0.040 0.000 1.009 163 S CB 0.874 64.082 63.200 0.013 0.000 1.094 163 S HN 1.263 nan 8.310 nan 0.000 0.471 164 A N 4.043 126.915 122.820 0.086 0.000 2.123 164 A HA 0.470 4.790 4.320 0.001 0.000 0.214 164 A C 2.058 179.660 177.584 0.030 0.000 1.152 164 A CA 1.208 53.281 52.037 0.059 0.000 0.728 164 A CB -0.702 18.368 19.000 0.117 0.000 0.814 164 A HN 1.209 nan 8.150 nan 0.000 0.464 165 A N 0.114 122.953 122.820 0.030 0.000 1.841 165 A HA -0.094 4.227 4.320 0.001 0.000 0.214 165 A C 2.443 180.029 177.584 0.003 0.000 1.195 165 A CA 2.420 54.468 52.037 0.019 0.000 0.611 165 A CB -1.197 17.814 19.000 0.018 0.000 0.835 165 A HN 0.726 nan 8.150 nan 0.000 0.443 166 T N -4.156 110.398 114.554 -0.000 0.000 3.054 166 T HA 0.377 4.728 4.350 0.001 0.000 0.259 166 T C 1.239 175.925 174.700 -0.022 0.000 1.092 166 T CA 1.169 63.263 62.100 -0.010 0.000 1.121 166 T CB -0.265 68.599 68.868 -0.007 0.000 0.912 166 T HN 1.916 nan 8.240 nan 0.000 0.489 167 G N 1.656 110.442 108.800 -0.023 0.000 2.401 167 G HA2 -0.263 3.698 3.960 0.001 0.000 0.283 167 G HA3 -0.263 3.698 3.960 0.001 0.000 0.283 167 G C 0.161 175.040 174.900 -0.035 0.000 1.117 167 G CA 0.503 45.575 45.100 -0.046 0.000 1.051 167 G HN 0.690 nan 8.290 nan 0.000 0.510 168 Q N 0.309 120.102 119.800 -0.012 0.000 1.803 168 Q HA -0.120 4.221 4.340 0.001 0.000 0.284 168 Q C 1.498 177.483 176.000 -0.024 0.000 1.004 168 Q CA 2.190 57.987 55.803 -0.011 0.000 0.889 168 Q CB -0.071 28.666 28.738 -0.000 0.000 0.949 168 Q HN 0.767 nan 8.270 nan 0.000 0.418 169 N N -0.818 117.865 118.700 -0.028 0.000 2.757 169 N HA 0.156 4.897 4.740 0.001 0.000 0.296 169 N C 0.116 175.556 175.510 -0.116 0.000 1.874 169 N CA -0.102 52.895 53.050 -0.088 0.000 0.885 169 N CB 0.848 39.267 38.487 -0.113 0.000 1.242 169 N HN 0.068 nan 8.380 nan 0.000 0.488 170 V N 0.799 120.668 119.914 -0.074 0.000 2.214 170 V HA -0.307 3.814 4.120 0.001 0.000 0.247 170 V C 2.087 178.076 176.094 -0.176 0.000 1.051 170 V CA 2.048 64.251 62.300 -0.162 0.000 1.003 170 V CB -0.503 31.096 31.823 -0.373 0.000 0.635 170 V HN 0.487 nan 8.190 nan 0.000 0.447 171 E N -0.254 119.904 120.200 -0.071 0.000 2.058 171 E HA -0.297 4.054 4.350 0.001 0.000 0.194 171 E C 2.235 178.768 176.600 -0.111 0.000 0.997 171 E CA 1.582 58.005 56.400 0.038 0.000 0.801 171 E CB -0.211 29.538 29.700 0.082 0.000 0.746 171 E HN 0.403 nan 8.360 nan 0.000 0.450 172 K N 0.547 120.836 120.400 -0.184 0.000 2.063 172 K HA -0.117 4.203 4.320 0.001 0.000 0.208 172 K C 2.195 178.462 176.600 -0.556 0.000 1.048 172 K CA 1.515 57.628 56.287 -0.289 0.000 0.928 172 K CB -0.112 32.214 32.500 -0.291 0.000 0.713 172 K HN -0.068 nan 8.250 nan 0.000 0.442 173 S N -0.445 114.835 115.700 -0.700 0.000 2.356 173 S HA -0.105 4.366 4.470 0.001 0.000 0.223 173 S C 1.903 176.304 174.600 -0.333 0.000 1.032 173 S CA 1.360 59.071 58.200 -0.816 0.000 1.005 173 S CB -0.203 62.747 63.200 -0.418 0.000 0.867 173 S HN 0.099 nan 8.310 nan 0.000 0.449 174 V N 2.006 121.757 119.914 -0.272 0.000 2.427 174 V HA -0.104 4.017 4.120 0.001 0.000 0.248 174 V C 2.591 178.576 176.094 -0.183 0.000 1.051 174 V CA 1.404 63.527 62.300 -0.295 0.000 1.048 174 V CB -0.576 30.798 31.823 -0.748 0.000 0.666 174 V HN 0.423 nan 8.190 nan 0.000 0.456 175 E N 0.970 121.082 120.200 -0.146 0.000 2.023 175 E HA -0.246 4.104 4.350 0.001 0.000 0.196 175 E C 2.254 178.834 176.600 -0.033 0.000 1.003 175 E CA 2.400 58.764 56.400 -0.061 0.000 0.809 175 E CB -0.460 29.210 29.700 -0.050 0.000 0.755 175 E HN 0.612 nan 8.360 nan 0.000 0.449 176 T N 2.239 116.776 114.554 -0.029 0.000 2.822 176 T HA -0.177 4.173 4.350 0.001 0.000 0.270 176 T C 1.990 176.734 174.700 0.073 0.000 1.064 176 T CA 1.089 63.232 62.100 0.073 0.000 1.131 176 T CB -0.269 68.742 68.868 0.239 0.000 0.858 176 T HN 0.162 nan 8.240 nan 0.000 0.483 177 L N -0.001 121.244 121.223 0.036 0.000 2.056 177 L HA -0.020 4.320 4.340 0.001 0.000 0.207 177 L C 2.374 179.258 176.870 0.023 0.000 1.078 177 L CA 1.179 56.041 54.840 0.038 0.000 0.749 177 L CB -0.264 41.796 42.059 0.001 0.000 0.901 177 L HN 0.301 nan 8.230 nan 0.000 0.433 178 L N -0.530 120.693 121.223 0.002 0.000 2.005 178 L HA -0.249 4.091 4.340 0.001 0.000 0.207 178 L C 1.842 178.714 176.870 0.003 0.000 1.072 178 L CA 1.508 56.346 54.840 -0.003 0.000 0.744 178 L CB -0.558 41.494 42.059 -0.013 0.000 0.895 178 L HN 0.273 nan 8.230 nan 0.000 0.433 179 D N -0.488 119.918 120.400 0.011 0.000 2.378 179 D HA -0.134 4.506 4.640 0.001 0.000 0.222 179 D C 1.749 178.067 176.300 0.030 0.000 0.980 179 D CA 0.569 54.578 54.000 0.015 0.000 0.907 179 D CB 0.158 40.972 40.800 0.023 0.000 0.899 179 D HN 0.102 nan 8.370 nan 0.000 0.527 180 L N -0.047 121.201 121.223 0.042 0.000 2.221 180 L HA 0.288 4.628 4.340 0.001 0.000 0.202 180 L C 0.825 177.725 176.870 0.049 0.000 1.074 180 L CA 0.509 55.381 54.840 0.053 0.000 0.795 180 L CB -0.053 42.048 42.059 0.071 0.000 0.960 180 L HN 0.007 nan 8.230 nan 0.000 0.458 184 R N 0.000 120.550 120.500 0.083 0.000 2.786 184 R HA 0.000 4.341 4.340 0.001 0.000 0.208 184 R CA 0.000 56.149 56.100 0.082 0.000 0.921 184 R CB 0.000 30.339 30.300 0.064 0.000 0.687 184 R HN 0.000 nan 8.270 nan 0.000 0.535