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 3eef_1_A DATA FIRST_RESID 2 DATA SEQUENCE KPALVVVDXV NEFIHGRLAT PEAXKTVGPA RKVIETFRRS GLPVVYVNDS DATA SEQUENCE HYPDDPEIRI WGRHSXKGDD GSEVIDEIRP SAGDYVLEKH AYSGFYGTNL DATA SEQUENCE DXILRANGID TVVLIGLDAD ICVRHTAADA LYRNYRIIVV EDAVAARIDP DATA SEQUENCE NWKDYFTRVY GATVKRSDEI EG 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 2 K HA 0.000 nan 4.320 nan 0.000 0.191 2 K C 0.000 176.656 176.600 0.093 0.000 0.988 2 K CA 0.000 56.321 56.287 0.056 0.000 0.838 2 K CB 0.000 32.533 32.500 0.055 0.000 1.064 3 P HA 0.538 nan 4.420 nan 0.000 0.289 3 P C -1.446 176.010 177.300 0.259 0.000 1.293 3 P CA -0.675 62.532 63.100 0.179 0.000 0.897 3 P CB 2.047 33.881 31.700 0.224 0.000 1.166 4 A N 1.978 124.912 122.820 0.191 0.000 2.374 4 A HA 0.647 4.970 4.320 0.005 0.000 0.317 4 A C -1.170 176.352 177.584 -0.103 0.000 1.094 4 A CA -0.791 51.321 52.037 0.125 0.000 0.765 4 A CB 0.891 19.882 19.000 -0.015 0.000 1.268 4 A HN 0.544 nan 8.150 nan 0.000 0.438 5 L N 2.437 123.414 121.223 -0.411 0.000 2.275 5 L HA 0.631 4.974 4.340 0.005 0.000 0.288 5 L C -0.920 175.677 176.870 -0.455 0.000 1.046 5 L CA -0.062 54.338 54.840 -0.733 0.000 0.805 5 L CB 1.399 42.644 42.059 -1.358 0.000 1.193 5 L HN 0.378 nan 8.230 nan 0.000 0.426 6 V N 6.227 125.910 119.914 -0.385 0.000 2.357 6 V HA 0.382 4.505 4.120 0.005 0.000 0.284 6 V C -0.345 175.551 176.094 -0.330 0.000 1.018 6 V CA -0.668 61.432 62.300 -0.333 0.000 0.841 6 V CB 1.587 33.232 31.823 -0.295 0.000 0.991 6 V HN 0.507 nan 8.190 nan 0.000 0.437 7 V N 6.183 125.875 119.914 -0.369 0.000 2.294 7 V HA 0.304 4.427 4.120 0.005 0.000 0.272 7 V C 0.051 176.027 176.094 -0.197 0.000 1.027 7 V CA -0.545 61.549 62.300 -0.344 0.000 0.823 7 V CB 1.462 32.936 31.823 -0.582 0.000 1.030 7 V HN 0.614 nan 8.190 nan 0.000 0.457 8 V N 5.140 124.961 119.914 -0.155 0.000 2.385 8 V HA 0.353 4.476 4.120 0.005 0.000 0.269 8 V C 0.247 176.295 176.094 -0.077 0.000 1.043 8 V CA -0.249 61.985 62.300 -0.110 0.000 0.906 8 V CB 0.283 32.037 31.823 -0.114 0.000 0.995 8 V HN 0.994 nan 8.190 nan 0.000 0.467 12 N N 1.045 119.755 118.700 0.017 0.000 2.094 12 N HA -0.205 4.538 4.740 0.005 0.000 0.191 12 N C 1.480 176.977 175.510 -0.021 0.000 1.023 12 N CA 2.290 55.365 53.050 0.043 0.000 0.857 12 N CB -0.206 38.315 38.487 0.057 0.000 1.013 12 N HN 0.995 nan 8.380 nan 0.000 0.426 13 E N -0.653 119.467 120.200 -0.133 0.000 2.204 13 E HA -0.100 4.253 4.350 0.005 0.000 0.194 13 E C 0.874 177.308 176.600 -0.275 0.000 0.989 13 E CA 0.773 57.024 56.400 -0.247 0.000 0.824 13 E CB -0.005 29.449 29.700 -0.410 0.000 0.756 13 E HN 0.255 nan 8.360 nan 0.000 0.477 14 F N -0.398 119.526 119.950 -0.043 0.000 2.754 14 F HA 0.112 4.641 4.527 0.004 0.000 0.297 14 F C 1.653 177.388 175.800 -0.108 0.000 1.122 14 F CA 0.110 58.063 58.000 -0.079 0.000 1.400 14 F CB 0.381 39.324 39.000 -0.095 0.000 1.117 14 F HN 0.115 nan 8.300 nan 0.000 0.587 15 I N -1.526 119.044 120.570 -0.001 0.000 3.443 15 I HA 0.011 4.184 4.170 0.005 0.000 0.277 15 I C 1.910 177.877 176.117 -0.251 0.000 1.169 15 I CA 0.923 62.114 61.300 -0.183 0.000 1.419 15 I CB -0.772 37.014 38.000 -0.358 0.000 1.331 15 I HN 0.087 nan 8.210 nan 0.000 0.458 16 H N -0.137 118.939 119.070 0.009 0.000 2.681 16 H HA 0.364 4.922 4.556 0.003 0.000 0.268 16 H C 1.346 176.666 175.328 -0.013 0.000 0.967 16 H CA 0.804 56.849 56.048 -0.003 0.000 1.233 16 H CB 1.021 30.777 29.762 -0.010 0.000 1.445 16 H HN 0.235 nan 8.280 nan 0.000 0.494 17 G N -0.071 108.772 108.800 0.071 0.000 3.310 17 G HA2 0.118 4.081 3.960 0.005 0.000 0.176 17 G HA3 0.118 4.081 3.960 0.005 0.000 0.176 17 G C 1.174 176.070 174.900 -0.006 0.000 1.307 17 G CA -0.335 44.778 45.100 0.022 0.000 0.935 17 G HN 0.098 nan 8.290 nan 0.000 0.628 18 R N -0.865 119.614 120.500 -0.036 0.000 2.127 18 R HA 0.103 4.446 4.340 0.005 0.000 0.238 18 R C 1.417 177.708 176.300 -0.014 0.000 1.134 18 R CA 1.067 57.152 56.100 -0.025 0.000 0.975 18 R CB -0.307 29.973 30.300 -0.034 0.000 0.865 18 R HN 0.321 nan 8.270 nan 0.000 0.447 19 L N 0.805 122.007 121.223 -0.035 0.000 2.965 19 L HA 0.360 4.703 4.340 0.005 0.000 0.254 19 L C -0.003 176.914 176.870 0.079 0.000 1.220 19 L CA -0.661 54.200 54.840 0.035 0.000 1.023 19 L CB 0.901 43.003 42.059 0.072 0.000 1.355 19 L HN 0.100 nan 8.230 nan 0.000 0.545 20 A N 0.752 123.596 122.820 0.039 0.000 2.540 20 A HA 0.413 4.736 4.320 0.005 0.000 0.239 20 A C 0.605 178.206 177.584 0.028 0.000 1.061 20 A CA 0.508 52.565 52.037 0.034 0.000 0.758 20 A CB -0.039 18.976 19.000 0.024 0.000 0.991 20 A HN 0.364 nan 8.150 nan 0.000 0.502 21 T N -0.270 114.292 114.554 0.013 0.000 2.883 21 T HA 0.670 5.023 4.350 0.005 0.000 0.296 21 T C -2.431 172.263 174.700 -0.009 0.000 1.117 21 T CA -1.357 60.744 62.100 0.002 0.000 1.006 21 T CB 1.638 70.501 68.868 -0.009 0.000 1.191 21 T HN 0.213 nan 8.240 nan 0.000 0.508 22 P HA 0.074 nan 4.420 nan 0.000 0.219 22 P C 1.092 178.383 177.300 -0.015 0.000 1.150 22 P CA 0.765 63.861 63.100 -0.006 0.000 0.814 22 P CB 0.103 31.805 31.700 0.004 0.000 0.787 23 E N 0.451 120.638 120.200 -0.021 0.000 2.070 23 E HA -0.112 4.241 4.350 0.005 0.000 0.197 23 E C 1.303 177.869 176.600 -0.056 0.000 1.004 23 E CA 1.202 57.582 56.400 -0.034 0.000 0.805 23 E CB -1.222 28.449 29.700 -0.049 0.000 0.744 23 E HN 0.228 nan 8.360 nan 0.000 0.451 27 T N -0.574 113.956 114.554 -0.039 0.000 2.995 27 T HA 0.012 4.365 4.350 0.005 0.000 0.269 27 T C 1.989 176.668 174.700 -0.035 0.000 1.091 27 T CA 1.489 63.561 62.100 -0.045 0.000 1.128 27 T CB -0.274 68.549 68.868 -0.076 0.000 0.891 27 T HN 0.216 nan 8.240 nan 0.000 0.492 28 V N 2.100 121.996 119.914 -0.030 0.000 2.261 28 V HA -0.023 4.100 4.120 0.005 0.000 0.246 28 V C 3.074 179.167 176.094 -0.001 0.000 1.047 28 V CA 1.910 64.200 62.300 -0.017 0.000 1.015 28 V CB -1.576 30.239 31.823 -0.013 0.000 0.642 28 V HN 0.649 nan 8.190 nan 0.000 0.446 29 G N 0.701 109.503 108.800 0.004 0.000 2.545 29 G HA2 -0.227 3.736 3.960 0.005 0.000 0.217 29 G HA3 -0.227 3.736 3.960 0.005 0.000 0.217 29 G C -0.140 174.765 174.900 0.008 0.000 1.218 29 G CA 1.350 46.457 45.100 0.010 0.000 0.787 29 G HN 0.505 nan 8.290 nan 0.000 0.571 30 P HA -0.103 nan 4.420 nan 0.000 0.216 30 P C 2.167 179.463 177.300 -0.008 0.000 1.150 30 P CA 2.116 65.217 63.100 0.002 0.000 0.843 30 P CB -0.175 31.525 31.700 -0.000 0.000 0.787 31 A N -0.201 122.607 122.820 -0.020 0.000 1.877 31 A HA -0.223 4.100 4.320 0.005 0.000 0.216 31 A C 2.417 179.990 177.584 -0.018 0.000 1.186 31 A CA 1.804 53.819 52.037 -0.038 0.000 0.620 31 A CB -1.236 17.738 19.000 -0.044 0.000 0.822 31 A HN 0.045 nan 8.150 nan 0.000 0.443 32 R N -0.007 120.497 120.500 0.006 0.000 2.091 32 R HA -0.206 4.137 4.340 0.005 0.000 0.238 32 R C 2.237 178.554 176.300 0.028 0.000 1.136 32 R CA 2.101 58.216 56.100 0.025 0.000 0.959 32 R CB -0.273 30.045 30.300 0.031 0.000 0.856 32 R HN 0.555 nan 8.270 nan 0.000 0.437 33 K N -0.147 120.267 120.400 0.024 0.000 2.025 33 K HA -0.091 4.232 4.320 0.005 0.000 0.207 33 K C 1.864 178.495 176.600 0.052 0.000 1.049 33 K CA 1.579 57.887 56.287 0.034 0.000 0.933 33 K CB 0.063 32.580 32.500 0.027 0.000 0.714 33 K HN 0.087 nan 8.250 nan 0.000 0.438 34 V N 1.557 121.495 119.914 0.040 0.000 2.307 34 V HA -0.242 3.881 4.120 0.005 0.000 0.245 34 V C 2.287 178.437 176.094 0.093 0.000 1.045 34 V CA 1.724 64.067 62.300 0.072 0.000 1.024 34 V CB -0.337 31.484 31.823 -0.004 0.000 0.651 34 V HN 0.320 nan 8.190 nan 0.000 0.449 35 I N 0.583 121.155 120.570 0.004 0.000 2.163 35 I HA -0.273 3.900 4.170 0.005 0.000 0.243 35 I C 2.983 179.159 176.117 0.098 0.000 1.085 35 I CA 2.048 63.348 61.300 0.000 0.000 1.347 35 I CB -0.796 37.192 38.000 -0.020 0.000 1.044 35 I HN 0.480 nan 8.210 nan 0.000 0.408 36 E N 0.765 121.015 120.200 0.084 0.000 2.058 36 E HA -0.302 4.051 4.350 0.005 0.000 0.194 36 E C 2.166 178.822 176.600 0.093 0.000 0.997 36 E CA 2.276 58.724 56.400 0.080 0.000 0.801 36 E CB -1.643 28.091 29.700 0.056 0.000 0.746 36 E HN 0.705 nan 8.360 nan 0.000 0.450 37 T N -1.982 112.637 114.554 0.109 0.000 2.788 37 T HA -0.085 4.268 4.350 0.005 0.000 0.268 37 T C 1.897 176.635 174.700 0.064 0.000 1.044 37 T CA 1.419 63.563 62.100 0.074 0.000 1.139 37 T CB -0.511 68.396 68.868 0.064 0.000 0.867 37 T HN 0.300 nan 8.240 nan 0.000 0.454 38 F N 1.935 121.879 119.950 -0.009 0.000 2.134 38 F HA 0.131 4.660 4.527 0.004 0.000 0.299 38 F C 2.927 178.729 175.800 0.003 0.000 1.097 38 F CA 1.142 59.137 58.000 -0.008 0.000 1.264 38 F CB -0.280 38.706 39.000 -0.023 0.000 1.001 38 F HN 0.053 nan 8.300 nan 0.000 0.479 39 R N -0.188 120.425 120.500 0.189 0.000 2.070 39 R HA -0.181 4.162 4.340 0.005 0.000 0.233 39 R C 2.577 178.913 176.300 0.059 0.000 1.137 39 R CA 1.747 57.914 56.100 0.111 0.000 0.945 39 R CB -0.862 29.493 30.300 0.092 0.000 0.845 39 R HN 0.215 nan 8.270 nan 0.000 0.430 40 R N 0.554 121.080 120.500 0.043 0.000 2.200 40 R HA -0.068 4.275 4.340 0.005 0.000 0.234 40 R C 1.921 178.217 176.300 -0.006 0.000 1.127 40 R CA 1.911 58.020 56.100 0.016 0.000 0.989 40 R CB -1.079 29.228 30.300 0.012 0.000 0.869 40 R HN 0.278 nan 8.270 nan 0.000 0.459 41 S N -1.653 114.031 115.700 -0.026 0.000 2.557 41 S HA 0.368 4.841 4.470 0.005 0.000 0.223 41 S C 1.579 176.155 174.600 -0.041 0.000 0.969 41 S CA 0.973 59.136 58.200 -0.062 0.000 0.927 41 S CB -0.190 62.922 63.200 -0.148 0.000 0.806 41 S HN 1.452 nan 8.310 nan 0.000 0.489 42 G N 0.947 109.749 108.800 0.004 0.000 2.184 42 G HA2 -0.233 3.730 3.960 0.005 0.000 0.264 42 G HA3 -0.233 3.730 3.960 0.005 0.000 0.264 42 G C 0.018 174.952 174.900 0.056 0.000 0.975 42 G CA 0.578 45.695 45.100 0.029 0.000 0.642 42 G HN 0.528 nan 8.290 nan 0.000 0.536 43 L N 1.401 122.659 121.223 0.058 0.000 2.418 43 L HA 0.443 4.786 4.340 0.005 0.000 0.265 43 L C -1.625 175.386 176.870 0.234 0.000 1.143 43 L CA -2.132 52.781 54.840 0.123 0.000 0.809 43 L CB 0.520 42.610 42.059 0.052 0.000 1.124 43 L HN -0.100 nan 8.230 nan 0.000 0.456 44 P HA 0.094 nan 4.420 nan 0.000 0.268 44 P C -1.028 176.363 177.300 0.152 0.000 1.204 44 P CA -0.096 63.125 63.100 0.201 0.000 0.768 44 P CB 0.764 32.532 31.700 0.114 0.000 0.842 45 V N 4.497 124.494 119.914 0.139 0.000 2.444 45 V HA 0.339 4.462 4.120 0.005 0.000 0.294 45 V C -0.187 175.927 176.094 0.034 0.000 1.022 45 V CA -0.560 61.725 62.300 -0.025 0.000 0.850 45 V CB 2.208 34.015 31.823 -0.027 0.000 0.992 45 V HN 0.213 nan 8.190 nan 0.000 0.426 46 V N 5.512 125.348 119.914 -0.130 0.000 2.443 46 V HA 0.454 4.577 4.120 0.005 0.000 0.293 46 V C -1.060 174.935 176.094 -0.165 0.000 1.021 46 V CA -0.853 61.417 62.300 -0.050 0.000 0.848 46 V CB 1.547 33.288 31.823 -0.136 0.000 0.998 46 V HN 0.740 nan 8.190 nan 0.000 0.424 47 Y N 3.708 123.978 120.300 -0.049 0.000 2.313 47 Y HA 0.552 5.104 4.550 0.004 0.000 0.332 47 Y C 0.404 176.251 175.900 -0.088 0.000 1.071 47 Y CA -0.751 57.306 58.100 -0.073 0.000 1.169 47 Y CB 1.776 40.205 38.460 -0.052 0.000 1.192 47 Y HN 0.531 nan 8.280 nan 0.000 0.487 48 V N 1.326 121.246 119.914 0.009 0.000 2.376 48 V HA 0.573 4.696 4.120 0.005 0.000 0.287 48 V C -1.000 175.074 176.094 -0.035 0.000 1.015 48 V CA -0.909 61.362 62.300 -0.049 0.000 0.834 48 V CB 1.113 32.859 31.823 -0.128 0.000 1.001 48 V HN 0.722 nan 8.190 nan 0.000 0.428 49 N N 2.837 121.507 118.700 -0.050 0.000 2.354 49 N HA 0.362 5.105 4.740 0.005 0.000 0.287 49 N C -0.943 174.472 175.510 -0.158 0.000 1.016 49 N CA -0.523 52.490 53.050 -0.061 0.000 0.871 49 N CB 1.987 40.446 38.487 -0.046 0.000 1.299 49 N HN 0.683 nan 8.380 nan 0.000 0.482 50 D N 0.677 120.984 120.400 -0.154 0.000 2.583 50 D HA -0.057 4.586 4.640 0.005 0.000 0.232 50 D C 0.082 176.117 176.300 -0.442 0.000 1.128 50 D CA 1.168 54.941 54.000 -0.379 0.000 0.859 50 D CB 0.422 41.114 40.800 -0.181 0.000 1.169 50 D HN 0.322 nan 8.370 nan 0.000 0.481 51 S N 2.908 118.176 115.700 -0.719 0.000 2.486 51 S HA 0.073 4.546 4.470 0.005 0.000 0.144 51 S C -0.816 173.352 174.600 -0.720 0.000 1.542 51 S CA -0.691 57.176 58.200 -0.555 0.000 1.262 51 S CB -0.232 62.707 63.200 -0.435 0.000 1.462 51 S HN 0.334 nan 8.310 nan 0.000 0.381 52 H N 1.928 120.758 119.070 -0.400 0.000 2.562 52 H HA 0.294 4.853 4.556 0.005 0.000 0.352 52 H C -0.508 174.771 175.328 -0.081 0.000 1.125 52 H CA 0.373 56.246 56.048 -0.291 0.000 1.379 52 H CB 0.436 30.047 29.762 -0.251 0.000 1.464 52 H HN 0.429 nan 8.280 nan 0.000 0.563 53 Y N 1.519 122.006 120.300 0.311 0.000 2.354 53 Y HA 0.157 4.710 4.550 0.005 0.000 0.322 53 Y C -1.175 174.789 175.900 0.107 0.000 1.253 53 Y CA -2.895 55.309 58.100 0.174 0.000 1.272 53 Y CB -0.180 38.361 38.460 0.135 0.000 1.255 53 Y HN 0.450 nan 8.280 nan 0.000 0.500 54 P HA -0.153 nan 4.420 nan 0.000 0.218 54 P C 0.247 177.612 177.300 0.107 0.000 1.146 54 P CA 1.926 65.100 63.100 0.123 0.000 0.813 54 P CB 0.217 31.968 31.700 0.086 0.000 0.778 55 D N -3.042 117.442 120.400 0.140 0.000 2.402 55 D HA 0.029 4.672 4.640 0.005 0.000 0.216 55 D C -0.154 176.222 176.300 0.126 0.000 1.128 55 D CA -0.289 53.772 54.000 0.101 0.000 0.833 55 D CB -0.882 39.957 40.800 0.066 0.000 0.971 55 D HN -0.011 nan 8.370 nan 0.000 0.503 56 D N 2.057 122.564 120.400 0.178 0.000 2.506 56 D HA -0.002 4.641 4.640 0.005 0.000 0.234 56 D C -1.208 175.134 176.300 0.070 0.000 1.143 56 D CA -1.196 52.903 54.000 0.166 0.000 0.871 56 D CB 1.035 41.991 40.800 0.260 0.000 1.190 56 D HN 0.000 nan 8.370 nan 0.000 0.459 57 P HA -0.187 nan 4.420 nan 0.000 0.217 57 P C 1.090 178.385 177.300 -0.009 0.000 1.151 57 P CA 1.331 64.438 63.100 0.011 0.000 0.849 57 P CB 0.093 31.784 31.700 -0.015 0.000 0.787 58 E N -0.797 119.387 120.200 -0.027 0.000 2.481 58 E HA -0.064 4.289 4.350 0.005 0.000 0.195 58 E C 1.530 178.208 176.600 0.129 0.000 1.047 58 E CA 0.285 56.707 56.400 0.036 0.000 0.867 58 E CB -0.484 29.220 29.700 0.006 0.000 0.858 58 E HN 0.092 nan 8.360 nan 0.000 0.513 59 I N 1.994 122.584 120.570 0.035 0.000 2.315 59 I HA -0.230 3.943 4.170 0.005 0.000 0.248 59 I C 3.081 179.238 176.117 0.068 0.000 1.117 59 I CA 1.621 62.958 61.300 0.061 0.000 1.404 59 I CB -1.756 36.248 38.000 0.007 0.000 1.071 59 I HN 0.314 nan 8.210 nan 0.000 0.419 60 R N 1.140 121.656 120.500 0.026 0.000 2.117 60 R HA -0.161 4.182 4.340 0.005 0.000 0.243 60 R C 2.113 178.384 176.300 -0.049 0.000 1.143 60 R CA 2.042 58.139 56.100 -0.005 0.000 0.968 60 R CB -1.607 28.685 30.300 -0.015 0.000 0.863 60 R HN 0.477 nan 8.270 nan 0.000 0.444 61 I N -2.675 117.842 120.570 -0.088 0.000 2.277 61 I HA -0.115 4.058 4.170 0.005 0.000 0.243 61 I C 2.134 178.003 176.117 -0.413 0.000 1.094 61 I CA 1.208 62.321 61.300 -0.311 0.000 1.393 61 I CB -0.073 37.658 38.000 -0.449 0.000 1.078 61 I HN 0.424 nan 8.210 nan 0.000 0.417 62 W N 0.724 122.051 121.300 0.045 0.000 3.013 62 W HA 0.412 5.076 4.660 0.006 0.000 0.280 62 W C 1.288 177.842 176.519 0.058 0.000 1.249 62 W CA 0.648 58.008 57.345 0.024 0.000 1.577 62 W CB 0.109 29.533 29.460 -0.060 0.000 1.057 62 W HN 0.168 nan 8.180 nan 0.000 0.613 63 G N 1.304 110.250 108.800 0.243 0.000 2.782 63 G HA2 -0.276 3.687 3.960 0.005 0.000 0.228 63 G HA3 -0.276 3.687 3.960 0.005 0.000 0.228 63 G C -0.335 174.720 174.900 0.258 0.000 1.372 63 G CA -1.049 44.164 45.100 0.189 0.000 0.862 63 G HN 0.098 nan 8.290 nan 0.000 0.547 64 R N 1.312 121.904 120.500 0.153 0.000 2.570 64 R HA 0.471 4.814 4.340 0.005 0.000 0.277 64 R C 0.708 177.109 176.300 0.167 0.000 1.039 64 R CA 0.764 56.925 56.100 0.102 0.000 1.065 64 R CB 0.293 30.625 30.300 0.054 0.000 0.964 64 R HN 0.902 nan 8.270 nan 0.000 0.428 65 H N -0.166 118.913 119.070 0.015 0.000 3.094 65 H HA 0.207 4.766 4.556 0.005 0.000 0.346 65 H C -0.575 174.761 175.328 0.013 0.000 1.238 65 H CA -0.602 55.422 56.048 -0.040 0.000 1.209 65 H CB 1.000 30.731 29.762 -0.052 0.000 1.911 65 H HN 0.677 nan 8.280 nan 0.000 0.540 69 G N 2.800 111.597 108.800 -0.006 0.000 2.336 69 G HA2 -0.300 3.663 3.960 0.005 0.000 0.233 69 G HA3 -0.300 3.663 3.960 0.005 0.000 0.233 69 G C -0.185 174.709 174.900 -0.011 0.000 1.053 69 G CA 0.611 45.712 45.100 0.002 0.000 0.625 69 G HN 0.816 nan 8.290 nan 0.000 0.511 70 D N 0.603 120.992 120.400 -0.017 0.000 2.264 70 D HA 0.526 5.169 4.640 0.005 0.000 0.249 70 D C 1.287 177.565 176.300 -0.035 0.000 1.070 70 D CA 1.151 55.137 54.000 -0.022 0.000 0.912 70 D CB 0.844 41.633 40.800 -0.019 0.000 1.193 70 D HN 0.446 nan 8.370 nan 0.000 0.427 71 D N 1.634 122.015 120.400 -0.032 0.000 2.310 71 D HA -0.014 4.629 4.640 0.005 0.000 0.212 71 D C 1.880 178.156 176.300 -0.040 0.000 0.965 71 D CA 1.067 55.046 54.000 -0.034 0.000 0.879 71 D CB -0.757 40.026 40.800 -0.027 0.000 0.921 71 D HN 0.569 nan 8.370 nan 0.000 0.510 72 G N 0.606 109.374 108.800 -0.054 0.000 2.450 72 G HA2 -0.096 3.867 3.960 0.005 0.000 0.220 72 G HA3 -0.096 3.867 3.960 0.005 0.000 0.220 72 G C 1.921 176.763 174.900 -0.097 0.000 1.130 72 G CA 1.727 46.776 45.100 -0.085 0.000 0.760 72 G HN 0.812 nan 8.290 nan 0.000 0.557 73 S N -0.589 115.062 115.700 -0.081 0.000 2.593 73 S HA 0.439 4.912 4.470 0.005 0.000 0.217 73 S C 0.811 175.372 174.600 -0.065 0.000 0.966 73 S CA 0.720 58.870 58.200 -0.083 0.000 0.914 73 S CB -0.014 63.122 63.200 -0.106 0.000 0.776 73 S HN 0.674 nan 8.310 nan 0.000 0.523 74 E N 1.212 121.381 120.200 -0.052 0.000 2.313 74 E HA 0.598 4.951 4.350 0.005 0.000 0.272 74 E C -0.221 176.358 176.600 -0.036 0.000 1.038 74 E CA -0.788 55.582 56.400 -0.051 0.000 0.863 74 E CB 0.692 30.365 29.700 -0.046 0.000 1.060 74 E HN 0.314 nan 8.360 nan 0.000 0.402 75 V N 3.165 123.041 119.914 -0.063 0.000 2.673 75 V HA 0.087 4.210 4.120 0.005 0.000 0.303 75 V C 1.118 177.201 176.094 -0.018 0.000 1.046 75 V CA 0.376 62.643 62.300 -0.055 0.000 1.126 75 V CB 0.196 31.905 31.823 -0.190 0.000 0.934 75 V HN 0.791 nan 8.190 nan 0.000 0.487 76 I N 1.185 121.774 120.570 0.032 0.000 2.752 76 I HA 0.134 4.307 4.170 0.005 0.000 0.287 76 I C 0.971 177.125 176.117 0.061 0.000 1.188 76 I CA -0.157 61.197 61.300 0.090 0.000 1.427 76 I CB 0.306 38.364 38.000 0.096 0.000 1.365 76 I HN 0.496 nan 8.210 nan 0.000 0.585 77 D N 4.054 124.497 120.400 0.071 0.000 2.178 77 D HA -0.154 4.489 4.640 0.005 0.000 0.201 77 D C 1.773 178.096 176.300 0.038 0.000 0.980 77 D CA 1.517 55.532 54.000 0.025 0.000 0.842 77 D CB 0.002 40.804 40.800 0.003 0.000 0.948 77 D HN 0.703 nan 8.370 nan 0.000 0.472 78 E N 0.430 120.676 120.200 0.077 0.000 2.147 78 E HA -0.159 4.194 4.350 0.005 0.000 0.199 78 E C 1.574 178.208 176.600 0.056 0.000 1.005 78 E CA 0.862 57.303 56.400 0.068 0.000 0.810 78 E CB -0.178 29.574 29.700 0.087 0.000 0.736 78 E HN 0.545 nan 8.360 nan 0.000 0.460 79 I N -2.404 118.205 120.570 0.065 0.000 3.424 79 I HA 0.311 4.484 4.170 0.005 0.000 0.339 79 I C -0.053 176.104 176.117 0.066 0.000 1.549 79 I CA -0.813 60.544 61.300 0.095 0.000 1.049 79 I CB 0.421 38.506 38.000 0.142 0.000 1.439 79 I HN -0.205 nan 8.210 nan 0.000 0.500 80 R N 2.892 123.389 120.500 -0.004 0.000 2.538 80 R HA 0.101 4.444 4.340 0.005 0.000 0.273 80 R C -2.120 174.108 176.300 -0.119 0.000 0.967 80 R CA -0.681 55.367 56.100 -0.086 0.000 1.101 80 R CB 0.342 30.609 30.300 -0.055 0.000 0.908 80 R HN 0.196 nan 8.270 nan 0.000 0.411 81 P HA 0.118 nan 4.420 nan 0.000 0.275 81 P C -0.887 176.355 177.300 -0.096 0.000 1.228 81 P CA -0.167 62.773 63.100 -0.268 0.000 0.786 81 P CB 1.371 32.738 31.700 -0.555 0.000 0.927 82 S N 0.567 116.261 115.700 -0.009 0.000 2.730 82 S HA 0.618 5.091 4.470 0.005 0.000 0.284 82 S C -0.079 174.502 174.600 -0.032 0.000 1.153 82 S CA -0.603 57.590 58.200 -0.012 0.000 0.995 82 S CB 0.777 63.987 63.200 0.018 0.000 1.058 82 S HN 0.574 nan 8.310 nan 0.000 0.552 83 A N 0.086 122.884 122.820 -0.038 0.000 2.548 83 A HA 0.484 4.807 4.320 0.005 0.000 0.247 83 A C 1.440 178.987 177.584 -0.062 0.000 1.067 83 A CA 0.524 52.527 52.037 -0.056 0.000 0.757 83 A CB -1.288 17.686 19.000 -0.043 0.000 0.996 83 A HN 1.639 nan 8.150 nan 0.000 0.504 84 G N 2.267 110.995 108.800 -0.121 0.000 2.308 84 G HA2 -0.197 3.766 3.960 0.005 0.000 0.221 84 G HA3 -0.197 3.766 3.960 0.005 0.000 0.221 84 G C 0.010 174.778 174.900 -0.221 0.000 1.032 84 G CA 0.197 45.201 45.100 -0.160 0.000 0.623 84 G HN 0.803 nan 8.290 nan 0.000 0.506 85 D N 0.842 121.194 120.400 -0.081 0.000 2.443 85 D HA 0.435 5.078 4.640 0.005 0.000 0.239 85 D C 0.188 176.445 176.300 -0.071 0.000 1.136 85 D CA 0.338 54.362 54.000 0.041 0.000 0.879 85 D CB 0.236 41.158 40.800 0.205 0.000 1.195 85 D HN 0.363 nan 8.370 nan 0.000 0.443 86 Y N 0.021 120.376 120.300 0.090 0.000 2.308 86 Y HA 0.377 4.930 4.550 0.005 0.000 0.329 86 Y C 0.436 176.399 175.900 0.105 0.000 1.111 86 Y CA -0.670 57.465 58.100 0.059 0.000 1.179 86 Y CB 1.122 39.591 38.460 0.015 0.000 1.201 86 Y HN -0.027 nan 8.280 nan 0.000 0.483 87 V N 5.521 125.533 119.914 0.164 0.000 2.407 87 V HA 0.342 4.465 4.120 0.005 0.000 0.291 87 V C -0.836 175.291 176.094 0.056 0.000 1.018 87 V CA -0.712 61.644 62.300 0.093 0.000 0.842 87 V CB 1.158 32.964 31.823 -0.029 0.000 0.996 87 V HN 0.445 nan 8.190 nan 0.000 0.426 88 L N 4.187 125.433 121.223 0.038 0.000 2.334 88 L HA 0.575 4.918 4.340 0.005 0.000 0.276 88 L C 0.194 177.034 176.870 -0.051 0.000 1.014 88 L CA -0.382 54.454 54.840 -0.008 0.000 0.815 88 L CB 1.838 43.876 42.059 -0.035 0.000 1.268 88 L HN 0.613 nan 8.230 nan 0.000 0.428 89 E N 2.608 122.766 120.200 -0.070 0.000 2.216 89 E HA 0.473 4.826 4.350 0.005 0.000 0.279 89 E C -0.738 175.763 176.600 -0.164 0.000 0.997 89 E CA -0.623 55.688 56.400 -0.147 0.000 0.817 89 E CB 1.476 31.089 29.700 -0.146 0.000 1.096 89 E HN 0.456 nan 8.360 nan 0.000 0.393 90 K N 2.216 122.453 120.400 -0.272 0.000 2.385 90 K HA 0.430 4.753 4.320 0.005 0.000 0.248 90 K C -0.163 176.141 176.600 -0.493 0.000 0.955 90 K CA -0.815 55.340 56.287 -0.220 0.000 0.816 90 K CB 1.547 33.979 32.500 -0.114 0.000 1.250 90 K HN 0.495 nan 8.250 nan 0.000 0.434 91 H N -0.340 118.638 119.070 -0.154 0.000 2.893 91 H HA 0.357 4.916 4.556 0.005 0.000 0.270 91 H C -0.425 174.960 175.328 0.096 0.000 1.095 91 H CA 0.048 56.014 56.048 -0.136 0.000 1.186 91 H CB 1.540 31.256 29.762 -0.076 0.000 1.562 91 H HN 0.730 nan 8.280 nan 0.000 0.536 92 A N -0.455 122.458 122.820 0.156 0.000 2.564 92 A HA 0.376 4.699 4.320 0.005 0.000 0.288 92 A C -0.304 177.328 177.584 0.080 0.000 1.164 92 A CA -0.662 51.416 52.037 0.069 0.000 0.712 92 A CB 0.458 19.497 19.000 0.064 0.000 1.303 92 A HN -0.041 nan 8.150 nan 0.000 0.418 93 Y N 0.580 120.909 120.300 0.048 0.000 2.097 93 Y HA -0.033 4.520 4.550 0.005 0.000 0.282 93 Y C 2.111 178.031 175.900 0.033 0.000 1.152 93 Y CA 1.522 59.597 58.100 -0.040 0.000 1.136 93 Y CB -0.704 37.567 38.460 -0.315 0.000 0.975 93 Y HN 0.513 nan 8.280 nan 0.000 0.498 94 S N 0.466 116.329 115.700 0.271 0.000 2.533 94 S HA 0.220 4.693 4.470 0.005 0.000 0.282 94 S C 1.577 176.288 174.600 0.185 0.000 1.304 94 S CA 0.000 58.359 58.200 0.265 0.000 1.063 94 S CB 0.805 64.201 63.200 0.327 0.000 0.881 94 S HN 0.525 nan 8.310 nan 0.000 0.493 95 G N 3.612 112.455 108.800 0.072 0.000 2.535 95 G HA2 -0.109 3.854 3.960 0.005 0.000 0.218 95 G HA3 -0.109 3.854 3.960 0.005 0.000 0.218 95 G C 0.729 175.517 174.900 -0.187 0.000 1.122 95 G CA 0.514 45.545 45.100 -0.114 0.000 0.769 95 G HN 0.747 nan 8.290 nan 0.000 0.549 96 F N -1.578 118.400 119.950 0.047 0.000 2.530 96 F HA 0.311 4.842 4.527 0.005 0.000 0.292 96 F C 0.970 176.824 175.800 0.090 0.000 1.109 96 F CA -0.808 57.223 58.000 0.053 0.000 1.450 96 F CB -0.048 38.991 39.000 0.064 0.000 1.114 96 F HN 0.038 nan 8.300 nan 0.000 0.560 97 Y N 1.155 121.586 120.300 0.219 0.000 2.537 97 Y HA 0.349 4.902 4.550 0.005 0.000 0.339 97 Y C 1.183 177.149 175.900 0.110 0.000 1.066 97 Y CA -0.016 58.177 58.100 0.156 0.000 1.357 97 Y CB 0.321 38.861 38.460 0.134 0.000 1.175 97 Y HN 0.289 nan 8.280 nan 0.000 0.525 98 G N 3.474 111.962 108.800 -0.521 0.000 2.179 98 G HA2 -0.303 3.660 3.960 0.005 0.000 0.257 98 G HA3 -0.303 3.660 3.960 0.005 0.000 0.257 98 G C 0.099 174.941 174.900 -0.097 0.000 1.010 98 G CA 0.631 45.531 45.100 -0.333 0.000 0.736 98 G HN 1.032 nan 8.290 nan 0.000 0.513 99 T N -2.888 111.637 114.554 -0.049 0.000 2.883 99 T HA 0.615 4.968 4.350 0.005 0.000 0.284 99 T C 0.703 175.392 174.700 -0.017 0.000 1.041 99 T CA 0.033 62.117 62.100 -0.026 0.000 1.007 99 T CB 1.626 70.466 68.868 -0.047 0.000 1.220 99 T HN 0.456 nan 8.240 nan 0.000 0.552 100 N N 0.581 119.265 118.700 -0.027 0.000 2.320 100 N HA 0.066 4.809 4.740 0.005 0.000 0.237 100 N C 1.135 176.610 175.510 -0.058 0.000 1.129 100 N CA -0.383 52.656 53.050 -0.019 0.000 0.854 100 N CB 0.031 38.512 38.487 -0.009 0.000 1.083 100 N HN 0.466 nan 8.380 nan 0.000 0.504 101 L N 0.841 121.998 121.223 -0.110 0.000 2.046 101 L HA 0.002 4.345 4.340 0.005 0.000 0.208 101 L C 0.600 177.397 176.870 -0.122 0.000 1.077 101 L CA 1.528 56.222 54.840 -0.242 0.000 0.747 101 L CB -0.834 40.888 42.059 -0.561 0.000 0.896 101 L HN 0.154 nan 8.230 nan 0.000 0.432 105 L N 1.391 122.557 121.223 -0.095 0.000 2.046 105 L HA -0.098 4.245 4.340 0.005 0.000 0.208 105 L C 2.588 179.524 176.870 0.111 0.000 1.077 105 L CA 1.661 56.502 54.840 0.001 0.000 0.747 105 L CB -0.586 41.474 42.059 0.002 0.000 0.896 105 L HN 0.255 nan 8.230 nan 0.000 0.432 106 R N 0.052 120.630 120.500 0.130 0.000 2.092 106 R HA -0.069 4.274 4.340 0.005 0.000 0.231 106 R C 2.385 178.722 176.300 0.062 0.000 1.119 106 R CA 1.243 57.411 56.100 0.113 0.000 0.970 106 R CB -0.420 29.941 30.300 0.101 0.000 0.864 106 R HN 0.332 nan 8.270 nan 0.000 0.440 107 A N 1.439 124.279 122.820 0.033 0.000 2.019 107 A HA -0.098 4.225 4.320 0.005 0.000 0.219 107 A C 1.363 178.966 177.584 0.032 0.000 1.164 107 A CA 1.104 53.157 52.037 0.026 0.000 0.644 107 A CB -0.207 18.802 19.000 0.014 0.000 0.805 107 A HN 0.309 nan 8.150 nan 0.000 0.449 108 N N -0.628 118.088 118.700 0.026 0.000 2.279 108 N HA 0.193 4.936 4.740 0.005 0.000 0.226 108 N C 0.844 176.387 175.510 0.056 0.000 1.126 108 N CA 0.619 53.694 53.050 0.040 0.000 0.846 108 N CB 0.460 38.966 38.487 0.031 0.000 1.050 108 N HN 0.544 nan 8.380 nan 0.000 0.502 109 G N 1.425 110.262 108.800 0.061 0.000 2.203 109 G HA2 -0.259 3.704 3.960 0.005 0.000 0.263 109 G HA3 -0.259 3.704 3.960 0.005 0.000 0.263 109 G C 0.231 175.186 174.900 0.092 0.000 1.012 109 G CA -0.122 45.018 45.100 0.066 0.000 0.749 109 G HN 0.257 nan 8.290 nan 0.000 0.512 110 I N 1.191 121.843 120.570 0.135 0.000 2.634 110 I HA 0.219 4.392 4.170 0.005 0.000 0.284 110 I C 1.094 177.371 176.117 0.267 0.000 1.124 110 I CA 0.315 61.726 61.300 0.185 0.000 1.417 110 I CB 1.229 39.336 38.000 0.178 0.000 1.396 110 I HN 0.379 nan 8.210 nan 0.000 0.571 111 D N 1.530 122.066 120.400 0.226 0.000 2.520 111 D HA 0.059 4.702 4.640 0.005 0.000 0.223 111 D C -0.041 176.425 176.300 0.277 0.000 1.186 111 D CA 0.032 54.159 54.000 0.211 0.000 0.821 111 D CB 0.497 41.352 40.800 0.091 0.000 1.072 111 D HN 0.375 nan 8.370 nan 0.000 0.518 112 T N 0.576 115.285 114.554 0.258 0.000 2.971 112 T HA 0.524 4.877 4.350 0.005 0.000 0.304 112 T C -0.581 174.196 174.700 0.129 0.000 1.038 112 T CA -0.769 61.448 62.100 0.195 0.000 1.007 112 T CB 2.417 71.366 68.868 0.135 0.000 1.055 112 T HN 0.113 nan 8.240 nan 0.000 0.451 113 V N 0.872 120.829 119.914 0.072 0.000 2.435 113 V HA 0.863 4.986 4.120 0.005 0.000 0.290 113 V C -0.297 175.785 176.094 -0.020 0.000 1.030 113 V CA -0.804 61.475 62.300 -0.034 0.000 0.881 113 V CB 1.358 33.111 31.823 -0.116 0.000 0.983 113 V HN 0.633 nan 8.190 nan 0.000 0.445 114 V N 6.232 126.105 119.914 -0.068 0.000 2.370 114 V HA 0.476 4.599 4.120 0.005 0.000 0.283 114 V C -0.002 175.980 176.094 -0.187 0.000 1.023 114 V CA -0.402 61.842 62.300 -0.094 0.000 0.857 114 V CB 1.249 33.029 31.823 -0.073 0.000 0.985 114 V HN 0.805 nan 8.190 nan 0.000 0.443 115 L N 6.955 128.084 121.223 -0.156 0.000 2.313 115 L HA 0.716 5.059 4.340 0.005 0.000 0.283 115 L C -0.299 176.460 176.870 -0.185 0.000 1.013 115 L CA -0.390 54.345 54.840 -0.175 0.000 0.816 115 L CB 1.468 43.442 42.059 -0.142 0.000 1.236 115 L HN 0.672 nan 8.230 nan 0.000 0.419 116 I N -0.361 120.089 120.570 -0.199 0.000 3.074 116 I HA 1.040 5.213 4.170 0.005 0.000 0.310 116 I C 0.186 176.199 176.117 -0.174 0.000 1.153 116 I CA -0.485 60.708 61.300 -0.179 0.000 0.993 116 I CB 2.397 40.292 38.000 -0.174 0.000 1.237 116 I HN 0.671 nan 8.210 nan 0.000 0.443 117 G N 2.769 111.472 108.800 -0.163 0.000 2.337 117 G HA2 0.043 4.006 3.960 0.005 0.000 0.197 117 G HA3 0.043 4.006 3.960 0.005 0.000 0.197 117 G C -1.594 173.193 174.900 -0.189 0.000 1.238 117 G CA -0.707 44.300 45.100 -0.154 0.000 1.119 117 G HN 0.757 nan 8.290 nan 0.000 0.514 118 L N 1.966 123.067 121.223 -0.203 0.000 2.305 118 L HA 0.644 4.987 4.340 0.005 0.000 0.284 118 L C -0.584 176.093 176.870 -0.322 0.000 1.013 118 L CA -0.766 53.899 54.840 -0.292 0.000 0.819 118 L CB 1.588 43.433 42.059 -0.356 0.000 1.227 118 L HN 0.892 nan 8.230 nan 0.000 0.417 119 D N 1.596 121.804 120.400 -0.320 0.000 2.592 119 D HA 0.483 5.126 4.640 0.005 0.000 0.263 119 D C 0.609 176.759 176.300 -0.250 0.000 1.132 119 D CA -0.547 53.263 54.000 -0.317 0.000 0.996 119 D CB 1.503 42.083 40.800 -0.365 0.000 1.442 119 D HN 0.316 nan 8.370 nan 0.000 0.486 120 A N -0.273 122.341 122.820 -0.344 0.000 2.076 120 A HA -0.174 4.149 4.320 0.005 0.000 0.220 120 A C 1.314 178.831 177.584 -0.111 0.000 1.160 120 A CA 1.767 53.670 52.037 -0.223 0.000 0.653 120 A CB -0.693 17.745 19.000 -0.937 0.000 0.801 120 A HN 0.557 nan 8.150 nan 0.000 0.455 121 D N -1.219 119.064 120.400 -0.194 0.000 2.262 121 D HA 0.170 4.813 4.640 0.005 0.000 0.212 121 D C 1.621 177.836 176.300 -0.143 0.000 0.964 121 D CA 0.772 54.670 54.000 -0.170 0.000 0.875 121 D CB 0.160 40.865 40.800 -0.158 0.000 0.996 121 D HN 0.525 nan 8.370 nan 0.000 0.497 122 I N -1.032 119.433 120.570 -0.176 0.000 4.987 122 I HA -0.018 4.155 4.170 0.005 0.000 0.240 122 I C 1.793 177.870 176.117 -0.066 0.000 0.946 122 I CA -0.122 61.039 61.300 -0.231 0.000 2.026 122 I CB -0.179 37.495 38.000 -0.545 0.000 1.509 122 I HN -0.091 nan 8.210 nan 0.000 0.472 123 C N 0.955 120.148 119.300 -0.178 0.000 2.440 123 C HA -0.053 4.410 4.460 0.005 0.000 0.278 123 C C 2.844 177.855 174.990 0.036 0.000 1.295 123 C CA 0.244 59.239 59.018 -0.038 0.000 1.738 123 C CB -0.548 27.146 27.740 -0.077 0.000 1.987 123 C HN 0.400 nan 8.230 nan 0.000 0.492 124 V N 0.944 120.858 119.914 0.001 0.000 2.358 124 V HA -0.201 3.922 4.120 0.005 0.000 0.246 124 V C 2.713 178.919 176.094 0.187 0.000 1.047 124 V CA 2.030 64.367 62.300 0.061 0.000 1.035 124 V CB -0.711 31.133 31.823 0.035 0.000 0.658 124 V HN 0.513 nan 8.190 nan 0.000 0.452 125 R N -0.898 119.711 120.500 0.182 0.000 2.075 125 R HA -0.168 4.175 4.340 0.005 0.000 0.232 125 R C 2.344 178.578 176.300 -0.109 0.000 1.126 125 R CA 1.819 57.950 56.100 0.050 0.000 0.963 125 R CB -0.255 29.958 30.300 -0.146 0.000 0.858 125 R HN 0.599 nan 8.270 nan 0.000 0.435 126 H N -0.682 118.369 119.070 -0.031 0.000 2.357 126 H HA -0.030 4.528 4.556 0.005 0.000 0.301 126 H C 2.010 177.330 175.328 -0.013 0.000 1.082 126 H CA 2.208 58.254 56.048 -0.005 0.000 1.342 126 H CB -0.251 29.566 29.762 0.093 0.000 1.389 126 H HN 0.182 nan 8.280 nan 0.000 0.511 127 T N 0.317 114.963 114.554 0.153 0.000 2.699 127 T HA -0.236 4.117 4.350 0.005 0.000 0.268 127 T C 2.331 177.079 174.700 0.081 0.000 1.036 127 T CA 1.265 63.467 62.100 0.170 0.000 1.147 127 T CB -0.567 68.352 68.868 0.086 0.000 0.862 127 T HN 0.505 nan 8.240 nan 0.000 0.446 128 A N 1.606 124.384 122.820 -0.070 0.000 1.883 128 A HA 0.091 4.414 4.320 0.005 0.000 0.217 128 A C 2.705 179.950 177.584 -0.564 0.000 1.186 128 A CA 2.024 53.919 52.037 -0.238 0.000 0.624 128 A CB -1.294 17.589 19.000 -0.194 0.000 0.822 128 A HN 0.522 nan 8.150 nan 0.000 0.444 129 A N -0.092 122.238 122.820 -0.817 0.000 1.873 129 A HA -0.266 4.057 4.320 0.005 0.000 0.218 129 A C 1.844 178.879 177.584 -0.915 0.000 1.193 129 A CA 2.139 53.692 52.037 -0.807 0.000 0.629 129 A CB -0.754 17.944 19.000 -0.503 0.000 0.826 129 A HN 0.473 nan 8.150 nan 0.000 0.447 130 D N -0.379 119.612 120.400 -0.681 0.000 2.178 130 D HA -0.001 4.642 4.640 0.005 0.000 0.202 130 D C 2.243 178.091 176.300 -0.754 0.000 0.974 130 D CA 1.294 54.845 54.000 -0.748 0.000 0.841 130 D CB -0.358 40.168 40.800 -0.457 0.000 0.953 130 D HN 0.426 nan 8.370 nan 0.000 0.478 131 A N 0.783 123.312 122.820 -0.485 0.000 1.883 131 A HA -0.171 4.152 4.320 0.005 0.000 0.217 131 A C 2.168 179.771 177.584 0.031 0.000 1.186 131 A CA 1.056 53.013 52.037 -0.133 0.000 0.624 131 A CB -0.784 18.265 19.000 0.082 0.000 0.822 131 A HN 0.246 nan 8.150 nan 0.000 0.444 132 L N -1.082 120.111 121.223 -0.051 0.000 1.989 132 L HA -0.189 4.154 4.340 0.005 0.000 0.211 132 L C 2.397 179.365 176.870 0.164 0.000 1.071 132 L CA 2.020 56.907 54.840 0.079 0.000 0.749 132 L CB -0.957 41.183 42.059 0.135 0.000 0.890 132 L HN 0.504 nan 8.230 nan 0.000 0.431 133 Y N 0.182 120.462 120.300 -0.034 0.000 2.193 133 Y HA -0.218 4.335 4.550 0.006 0.000 0.285 133 Y C 2.447 178.302 175.900 -0.074 0.000 1.166 133 Y CA 1.238 59.310 58.100 -0.046 0.000 1.181 133 Y CB -1.004 37.420 38.460 -0.060 0.000 0.976 133 Y HN 0.276 nan 8.280 nan 0.000 0.520 134 R N 0.354 120.884 120.500 0.050 0.000 2.391 134 R HA 0.032 4.375 4.340 0.005 0.000 0.249 134 R C 0.381 176.555 176.300 -0.210 0.000 0.957 134 R CA 0.312 56.382 56.100 -0.050 0.000 1.093 134 R CB -0.376 29.916 30.300 -0.012 0.000 1.156 134 R HN 0.180 nan 8.270 nan 0.000 0.526 135 N N -0.622 118.016 118.700 -0.102 0.000 2.782 135 N HA -0.222 4.521 4.740 0.005 0.000 0.251 135 N C -1.254 174.123 175.510 -0.222 0.000 1.101 135 N CA 0.695 53.662 53.050 -0.138 0.000 0.764 135 N CB -1.164 37.228 38.487 -0.159 0.000 1.122 135 N HN 0.242 nan 8.380 nan 0.000 0.561 136 Y N 0.658 120.971 120.300 0.023 0.000 2.336 136 Y HA 0.356 4.910 4.550 0.005 0.000 0.331 136 Y C 1.559 177.487 175.900 0.046 0.000 1.211 136 Y CA -0.111 58.014 58.100 0.041 0.000 1.346 136 Y CB 0.553 39.049 38.460 0.060 0.000 1.271 136 Y HN -0.124 nan 8.280 nan 0.000 0.538 137 R N 2.406 123.032 120.500 0.209 0.000 2.560 137 R HA 0.493 4.836 4.340 0.005 0.000 0.270 137 R C -0.882 175.512 176.300 0.156 0.000 1.074 137 R CA -0.549 55.642 56.100 0.151 0.000 1.140 137 R CB 0.656 31.022 30.300 0.110 0.000 1.073 137 R HN 0.683 nan 8.270 nan 0.000 0.527 138 I N 2.580 123.224 120.570 0.125 0.000 2.498 138 I HA 0.438 4.611 4.170 0.005 0.000 0.290 138 I C -0.182 175.978 176.117 0.071 0.000 1.032 138 I CA -0.491 60.870 61.300 0.101 0.000 1.073 138 I CB 1.783 39.860 38.000 0.127 0.000 1.251 138 I HN 0.275 nan 8.210 nan 0.000 0.426 139 I N 6.088 126.678 120.570 0.033 0.000 2.545 139 I HA 0.518 4.691 4.170 0.005 0.000 0.292 139 I C -0.921 175.163 176.117 -0.055 0.000 1.040 139 I CA -0.969 60.336 61.300 0.008 0.000 1.068 139 I CB 2.409 40.430 38.000 0.034 0.000 1.251 139 I HN 0.142 nan 8.210 nan 0.000 0.424 140 V N 6.144 126.001 119.914 -0.094 0.000 2.540 140 V HA 0.320 4.444 4.120 0.005 0.000 0.302 140 V C -0.110 175.939 176.094 -0.074 0.000 1.035 140 V CA -0.787 61.414 62.300 -0.165 0.000 0.873 140 V CB 2.068 33.662 31.823 -0.381 0.000 0.992 140 V HN 0.395 nan 8.190 nan 0.000 0.428 141 V N 4.899 124.775 119.914 -0.063 0.000 2.299 141 V HA 0.106 4.229 4.120 0.005 0.000 0.255 141 V C 1.540 177.651 176.094 0.029 0.000 1.100 141 V CA -0.029 62.262 62.300 -0.014 0.000 0.938 141 V CB 0.082 31.889 31.823 -0.027 0.000 1.139 141 V HN 1.117 nan 8.190 nan 0.000 0.490 142 E N 3.186 123.447 120.200 0.101 0.000 2.114 142 E HA -0.318 4.035 4.350 0.005 0.000 0.199 142 E C 1.189 177.910 176.600 0.202 0.000 1.008 142 E CA 1.980 58.543 56.400 0.271 0.000 0.810 142 E CB -0.179 29.648 29.700 0.212 0.000 0.739 142 E HN 0.798 nan 8.360 nan 0.000 0.456 143 D N 0.953 121.414 120.400 0.100 0.000 2.347 143 D HA -0.004 4.639 4.640 0.005 0.000 0.215 143 D C 1.380 177.691 176.300 0.019 0.000 0.976 143 D CA 0.958 54.997 54.000 0.065 0.000 0.884 143 D CB 0.174 41.002 40.800 0.046 0.000 0.915 143 D HN 0.335 nan 8.370 nan 0.000 0.526 144 A N 0.277 123.094 122.820 -0.004 0.000 2.423 144 A HA 0.429 4.752 4.320 0.005 0.000 0.246 144 A C 0.256 177.783 177.584 -0.094 0.000 1.278 144 A CA -0.325 51.684 52.037 -0.047 0.000 0.903 144 A CB 0.463 19.430 19.000 -0.055 0.000 0.997 144 A HN 0.092 nan 8.150 nan 0.000 0.510 145 V N 0.202 120.050 119.914 -0.110 0.000 2.656 145 V HA 0.697 4.820 4.120 0.005 0.000 0.307 145 V C -0.005 175.908 176.094 -0.302 0.000 1.051 145 V CA -0.542 61.614 62.300 -0.241 0.000 0.893 145 V CB 1.624 33.243 31.823 -0.339 0.000 0.999 145 V HN 0.408 nan 8.190 nan 0.000 0.426 146 A N 3.228 125.849 122.820 -0.332 0.000 2.304 146 A HA 0.909 5.232 4.320 0.005 0.000 0.323 146 A C 0.247 177.557 177.584 -0.456 0.000 1.195 146 A CA -0.127 51.724 52.037 -0.310 0.000 0.826 146 A CB 1.138 20.014 19.000 -0.208 0.000 1.184 146 A HN 1.332 nan 8.150 nan 0.000 0.496 147 A N 1.654 124.194 122.820 -0.466 0.000 2.346 147 A HA 0.609 4.932 4.320 0.005 0.000 0.252 147 A C 1.093 178.541 177.584 -0.225 0.000 1.089 147 A CA 0.172 51.945 52.037 -0.440 0.000 0.797 147 A CB 0.405 19.254 19.000 -0.252 0.000 1.047 147 A HN 1.048 nan 8.150 nan 0.000 0.494 148 R N -0.106 120.290 120.500 -0.174 0.000 2.502 148 R HA 0.314 4.657 4.340 0.005 0.000 0.174 148 R C 1.677 177.949 176.300 -0.045 0.000 1.201 148 R CA 0.999 57.029 56.100 -0.116 0.000 1.151 148 R CB -0.177 30.029 30.300 -0.156 0.000 1.202 148 R HN 0.715 nan 8.270 nan 0.000 0.509 149 I N 0.003 120.553 120.570 -0.033 0.000 3.300 149 I HA 0.173 4.346 4.170 0.005 0.000 0.279 149 I C 0.336 176.469 176.117 0.027 0.000 1.172 149 I CA 0.490 61.792 61.300 0.003 0.000 1.431 149 I CB -0.038 37.965 38.000 0.006 0.000 1.240 149 I HN 0.210 nan 8.210 nan 0.000 0.453 150 D N 1.193 121.613 120.400 0.035 0.000 2.280 150 D HA 0.324 4.967 4.640 0.005 0.000 0.243 150 D C -1.670 174.749 176.300 0.198 0.000 1.129 150 D CA -2.417 51.632 54.000 0.081 0.000 0.848 150 D CB 1.809 42.637 40.800 0.045 0.000 1.107 150 D HN 0.244 nan 8.370 nan 0.000 0.471 151 P HA 0.020 nan 4.420 nan 0.000 0.235 151 P C 0.127 177.502 177.300 0.124 0.000 1.177 151 P CA 0.220 63.435 63.100 0.191 0.000 0.785 151 P CB 0.450 32.209 31.700 0.100 0.000 0.885 152 N N 0.554 119.310 118.700 0.094 0.000 2.375 152 N HA -0.014 4.729 4.740 0.005 0.000 0.220 152 N C 1.482 177.032 175.510 0.067 0.000 1.170 152 N CA -0.032 53.035 53.050 0.029 0.000 0.833 152 N CB -0.605 37.909 38.487 0.044 0.000 1.069 152 N HN 0.479 nan 8.380 nan 0.000 0.479 153 W N 1.134 122.479 121.300 0.074 0.000 2.355 153 W HA -0.073 4.589 4.660 0.003 0.000 0.309 153 W C 1.431 178.107 176.519 0.263 0.000 1.206 153 W CA 0.358 57.768 57.345 0.108 0.000 1.284 153 W CB -0.835 28.694 29.460 0.115 0.000 1.145 153 W HN 0.018 nan 8.180 nan 0.000 0.502 154 K N 0.818 120.901 120.400 -0.529 0.000 2.074 154 K HA -0.248 4.075 4.320 0.005 0.000 0.209 154 K C 1.985 178.563 176.600 -0.037 0.000 1.048 154 K CA 2.184 58.199 56.287 -0.452 0.000 0.926 154 K CB -0.574 31.430 32.500 -0.828 0.000 0.713 154 K HN -0.022 nan 8.250 nan 0.000 0.444 155 D N -0.776 119.588 120.400 -0.060 0.000 2.144 155 D HA -0.179 4.464 4.640 0.005 0.000 0.199 155 D C 1.733 178.049 176.300 0.026 0.000 0.984 155 D CA 0.973 54.965 54.000 -0.014 0.000 0.834 155 D CB 0.058 40.843 40.800 -0.025 0.000 0.955 155 D HN 0.260 nan 8.370 nan 0.000 0.465 156 Y N 0.101 120.377 120.300 -0.039 0.000 2.133 156 Y HA -0.209 4.344 4.550 0.005 0.000 0.287 156 Y C 2.123 177.934 175.900 -0.149 0.000 1.134 156 Y CA 1.422 59.445 58.100 -0.129 0.000 1.133 156 Y CB -0.484 37.875 38.460 -0.167 0.000 0.987 156 Y HN -0.156 nan 8.280 nan 0.000 0.502 157 F N 0.344 120.454 119.950 0.267 0.000 2.063 157 F HA -0.350 4.181 4.527 0.005 0.000 0.298 157 F C 2.813 178.662 175.800 0.082 0.000 1.109 157 F CA 2.447 60.611 58.000 0.273 0.000 1.212 157 F CB -1.340 37.853 39.000 0.323 0.000 0.973 157 F HN 0.205 nan 8.300 nan 0.000 0.480 158 T N -1.924 112.759 114.554 0.216 0.000 2.777 158 T HA -0.114 4.239 4.350 0.005 0.000 0.266 158 T C 2.201 176.891 174.700 -0.017 0.000 1.040 158 T CA 1.732 63.886 62.100 0.089 0.000 1.141 158 T CB -0.969 67.925 68.868 0.042 0.000 0.868 158 T HN 0.279 nan 8.240 nan 0.000 0.444 159 R N 0.676 121.111 120.500 -0.108 0.000 2.119 159 R HA 0.347 4.690 4.340 0.005 0.000 0.222 159 R C 2.603 178.735 176.300 -0.280 0.000 1.088 159 R CA 1.409 57.403 56.100 -0.177 0.000 0.984 159 R CB -1.255 28.926 30.300 -0.197 0.000 0.884 159 R HN 0.504 nan 8.270 nan 0.000 0.447 160 V N -1.298 118.321 119.914 -0.492 0.000 3.085 160 V HA 0.117 4.240 4.120 0.005 0.000 0.245 160 V C 1.126 176.905 176.094 -0.524 0.000 1.114 160 V CA 0.478 62.362 62.300 -0.694 0.000 1.108 160 V CB -0.097 30.916 31.823 -1.349 0.000 0.798 160 V HN 0.598 nan 8.190 nan 0.000 0.471 161 Y N 0.601 120.887 120.300 -0.022 0.000 2.531 161 Y HA 0.546 5.099 4.550 0.005 0.000 0.249 161 Y C 1.903 177.852 175.900 0.081 0.000 1.168 161 Y CA -0.532 57.609 58.100 0.068 0.000 1.226 161 Y CB -0.195 38.361 38.460 0.161 0.000 1.177 161 Y HN 0.259 nan 8.280 nan 0.000 0.527 162 G N 0.949 109.830 108.800 0.134 0.000 2.296 162 G HA2 -0.258 3.705 3.960 0.005 0.000 0.282 162 G HA3 -0.258 3.705 3.960 0.005 0.000 0.282 162 G C 0.562 175.543 174.900 0.136 0.000 1.014 162 G CA 0.258 45.421 45.100 0.104 0.000 0.812 162 G HN 0.674 nan 8.290 nan 0.000 0.508 163 A N -0.012 122.930 122.820 0.203 0.000 2.445 163 A HA 0.663 4.986 4.320 0.005 0.000 0.242 163 A C 0.987 178.633 177.584 0.104 0.000 1.075 163 A CA 1.019 53.163 52.037 0.178 0.000 0.777 163 A CB 0.314 19.463 19.000 0.248 0.000 1.013 163 A HN 1.743 nan 8.150 nan 0.000 0.493 164 T N -0.334 114.260 114.554 0.067 0.000 2.829 164 T HA 0.570 4.923 4.350 0.005 0.000 0.282 164 T C -0.371 174.339 174.700 0.018 0.000 0.990 164 T CA -0.701 61.422 62.100 0.039 0.000 1.028 164 T CB 1.026 69.914 68.868 0.035 0.000 0.951 164 T HN 0.502 nan 8.240 nan 0.000 0.460 165 V N 4.250 124.167 119.914 0.005 0.000 2.427 165 V HA 0.586 4.709 4.120 0.005 0.000 0.286 165 V C 0.038 176.131 176.094 -0.003 0.000 1.034 165 V CA -0.773 61.520 62.300 -0.012 0.000 0.893 165 V CB 1.231 33.035 31.823 -0.032 0.000 0.982 165 V HN 0.843 nan 8.190 nan 0.000 0.452 166 K N 3.612 124.014 120.400 0.004 0.000 2.395 166 K HA 0.674 4.997 4.320 0.005 0.000 0.245 166 K C -0.655 175.957 176.600 0.019 0.000 1.017 166 K CA -0.911 55.384 56.287 0.013 0.000 0.852 166 K CB 2.552 35.065 32.500 0.021 0.000 1.311 166 K HN 0.552 nan 8.250 nan 0.000 0.452 167 R N -0.209 120.303 120.500 0.020 0.000 2.720 167 R HA 0.262 4.605 4.340 0.005 0.000 0.272 167 R C 1.312 177.628 176.300 0.026 0.000 0.991 167 R CA -0.406 55.708 56.100 0.024 0.000 1.010 167 R CB 1.157 31.469 30.300 0.021 0.000 1.141 167 R HN 0.809 nan 8.270 nan 0.000 0.494 168 S N 0.356 116.071 115.700 0.025 0.000 2.383 168 S HA -0.205 4.268 4.470 0.005 0.000 0.229 168 S C 1.231 175.849 174.600 0.030 0.000 1.030 168 S CA 1.788 60.004 58.200 0.027 0.000 1.002 168 S CB -0.430 62.782 63.200 0.020 0.000 0.829 168 S HN 0.802 nan 8.310 nan 0.000 0.467 169 D N 1.419 121.833 120.400 0.024 0.000 2.371 169 D HA -0.010 4.633 4.640 0.005 0.000 0.221 169 D C 0.340 176.651 176.300 0.019 0.000 0.986 169 D CA 0.348 54.360 54.000 0.020 0.000 0.899 169 D CB -0.505 40.304 40.800 0.016 0.000 0.902 169 D HN 0.624 nan 8.370 nan 0.000 0.530 170 E N -0.114 120.099 120.200 0.021 0.000 2.283 170 E HA 0.541 4.894 4.350 0.005 0.000 0.271 170 E C -0.287 176.327 176.600 0.023 0.000 1.031 170 E CA -1.008 55.403 56.400 0.018 0.000 0.868 170 E CB 1.799 31.509 29.700 0.017 0.000 1.094 170 E HN 0.286 nan 8.360 nan 0.000 0.401 171 I N -2.546 118.031 120.570 0.012 0.000 2.651 171 I HA 0.304 4.477 4.170 0.005 0.000 0.287 171 I C 0.019 176.126 176.117 -0.016 0.000 1.244 171 I CA -0.456 60.844 61.300 0.001 0.000 1.061 171 I CB 1.250 39.242 38.000 -0.013 0.000 1.286 171 I HN 0.498 nan 8.210 nan 0.000 0.434 172 E N 3.955 124.144 120.200 -0.017 0.000 2.494 172 E HA 0.550 4.903 4.350 0.005 0.000 0.193 172 E C 0.695 177.265 176.600 -0.049 0.000 1.074 172 E CA 0.398 56.785 56.400 -0.022 0.000 0.867 172 E CB -0.265 29.432 29.700 -0.005 0.000 0.924 172 E HN 1.075 nan 8.360 nan 0.000 0.502 173 G N 0.000 108.749 108.800 -0.086 0.000 5.446 173 G HA2 0.000 3.963 3.960 0.005 0.000 0.244 173 G HA3 0.000 3.963 3.960 0.005 0.000 0.244 173 G CA 0.000 45.029 45.100 -0.119 0.000 0.502 173 G HN 0.000 nan 8.290 nan 0.000 0.925