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 2c0j_1_A DATA FIRST_RESID 15 DATA SEQUENCE SSELFTLTYG ALVTQLCKDY ENDEDVNKQL DRMGYNIGVR LIEDFLARSN DATA SEQUENCE VGRXHDFRET ADVIAKVAFK MYLGITPSIT NWSPAGDEFS LILENNPLVD DATA SEQUENCE FVELPDNHSA LIYSNLLCGV LRGALEMVQM AVEAKFVQDT LKGDGVTEIR DATA SEQUENCE MRFIRRIEDN L 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 15 S HA 0.000 nan 4.470 nan 0.000 0.327 15 S C 0.000 174.628 174.600 0.047 0.000 1.055 15 S CA 0.000 58.222 58.200 0.037 0.000 1.107 15 S CB 0.000 63.219 63.200 0.031 0.000 0.593 16 S N 1.000 116.731 115.700 0.053 0.000 2.859 16 S HA 0.205 4.676 4.470 0.001 0.000 0.245 16 S C 0.701 175.356 174.600 0.092 0.000 1.008 16 S CA -0.085 58.156 58.200 0.068 0.000 1.089 16 S CB -0.195 63.040 63.200 0.059 0.000 0.798 16 S HN 0.581 nan 8.310 nan 0.000 0.477 17 E N 0.502 120.753 120.200 0.085 0.000 2.403 17 E HA 0.173 4.524 4.350 0.001 0.000 0.188 17 E C 1.242 177.903 176.600 0.101 0.000 1.056 17 E CA -0.148 56.311 56.400 0.099 0.000 0.892 17 E CB 0.109 29.855 29.700 0.077 0.000 1.049 17 E HN 0.380 nan 8.360 nan 0.000 0.465 18 L N -0.036 121.252 121.223 0.109 0.000 2.046 18 L HA -0.094 4.246 4.340 0.001 0.000 0.208 18 L C 1.760 178.702 176.870 0.120 0.000 1.077 18 L CA 1.586 56.486 54.840 0.100 0.000 0.747 18 L CB -0.401 41.718 42.059 0.100 0.000 0.896 18 L HN 0.240 nan 8.230 nan 0.000 0.432 19 F N -0.107 119.874 119.950 0.052 0.000 2.102 19 F HA -0.212 4.315 4.527 0.001 0.000 0.298 19 F C 2.322 178.178 175.800 0.093 0.000 1.105 19 F CA 2.174 60.210 58.000 0.060 0.000 1.239 19 F CB -0.785 38.236 39.000 0.035 0.000 0.991 19 F HN 0.059 nan 8.300 nan 0.000 0.474 20 T N 1.627 116.220 114.554 0.064 0.000 2.684 20 T HA -0.195 4.156 4.350 0.001 0.000 0.267 20 T C 2.181 176.871 174.700 -0.018 0.000 1.036 20 T CA 1.906 64.020 62.100 0.023 0.000 1.148 20 T CB -0.581 68.358 68.868 0.118 0.000 0.863 20 T HN 0.227 nan 8.240 nan 0.000 0.436 21 L N 0.570 121.794 121.223 0.001 0.000 2.046 21 L HA -0.127 4.213 4.340 0.001 0.000 0.208 21 L C 2.906 179.746 176.870 -0.051 0.000 1.077 21 L CA 1.278 56.111 54.840 -0.011 0.000 0.747 21 L CB -1.061 41.002 42.059 0.007 0.000 0.896 21 L HN 0.300 nan 8.230 nan 0.000 0.432 22 T N -1.477 113.032 114.554 -0.074 0.000 2.777 22 T HA -0.228 4.122 4.350 0.001 0.000 0.266 22 T C 1.714 176.334 174.700 -0.132 0.000 1.040 22 T CA 1.226 63.272 62.100 -0.091 0.000 1.141 22 T CB -0.334 68.490 68.868 -0.072 0.000 0.868 22 T HN 0.277 nan 8.240 nan 0.000 0.444 23 Y N 2.029 122.099 120.300 -0.384 0.000 2.242 23 Y HA 0.034 4.584 4.550 0.001 0.000 0.291 23 Y C 2.440 178.224 175.900 -0.193 0.000 1.137 23 Y CA 0.935 58.816 58.100 -0.365 0.000 1.181 23 Y CB -0.858 37.262 38.460 -0.567 0.000 0.989 23 Y HN 0.170 nan 8.280 nan 0.000 0.527 24 G N -0.141 108.552 108.800 -0.178 0.000 2.446 24 G HA2 -0.295 3.666 3.960 0.001 0.000 0.217 24 G HA3 -0.295 3.666 3.960 0.001 0.000 0.217 24 G C 1.862 176.641 174.900 -0.203 0.000 1.168 24 G CA 1.102 46.089 45.100 -0.188 0.000 0.771 24 G HN 0.576 nan 8.290 nan 0.000 0.551 25 A N 0.320 123.051 122.820 -0.148 0.000 1.933 25 A HA 0.068 4.388 4.320 0.001 0.000 0.218 25 A C 2.351 179.848 177.584 -0.144 0.000 1.175 25 A CA 1.719 53.686 52.037 -0.117 0.000 0.628 25 A CB -0.398 18.557 19.000 -0.075 0.000 0.814 25 A HN 0.491 nan 8.150 nan 0.000 0.444 26 L N 0.084 121.190 121.223 -0.195 0.000 2.017 26 L HA -0.114 4.227 4.340 0.001 0.000 0.208 26 L C 2.338 179.064 176.870 -0.241 0.000 1.073 26 L CA 2.115 56.839 54.840 -0.194 0.000 0.745 26 L CB -0.669 41.269 42.059 -0.201 0.000 0.894 26 L HN 0.145 nan 8.230 nan 0.000 0.432 27 V N -0.611 119.072 119.914 -0.385 0.000 2.343 27 V HA -0.297 3.824 4.120 0.001 0.000 0.247 27 V C 2.492 178.456 176.094 -0.217 0.000 1.051 27 V CA 2.219 64.318 62.300 -0.335 0.000 1.036 27 V CB -1.276 30.305 31.823 -0.404 0.000 0.654 27 V HN 0.556 nan 8.190 nan 0.000 0.451 28 T N -0.620 113.824 114.554 -0.183 0.000 2.746 28 T HA -0.279 4.072 4.350 0.001 0.000 0.267 28 T C 1.972 176.625 174.700 -0.078 0.000 1.039 28 T CA 1.994 64.022 62.100 -0.120 0.000 1.142 28 T CB -0.236 68.579 68.868 -0.088 0.000 0.866 28 T HN 0.450 nan 8.240 nan 0.000 0.444 29 Q N 0.748 120.505 119.800 -0.071 0.000 2.079 29 Q HA 0.093 4.434 4.340 0.001 0.000 0.200 29 Q C 2.071 178.077 176.000 0.009 0.000 0.974 29 Q CA 1.337 57.123 55.803 -0.028 0.000 0.840 29 Q CB -0.615 28.106 28.738 -0.028 0.000 0.898 29 Q HN 0.504 nan 8.270 nan 0.000 0.430 30 L N -0.794 120.421 121.223 -0.013 0.000 2.141 30 L HA -0.183 4.158 4.340 0.001 0.000 0.209 30 L C 2.372 179.299 176.870 0.096 0.000 1.094 30 L CA 0.754 55.626 54.840 0.052 0.000 0.763 30 L CB -0.414 41.596 42.059 -0.082 0.000 0.908 30 L HN 0.341 nan 8.230 nan 0.000 0.437 31 C N -0.063 119.228 119.300 -0.015 0.000 2.432 31 C HA -0.111 4.350 4.460 0.001 0.000 0.280 31 C C 2.698 177.737 174.990 0.081 0.000 1.353 31 C CA 0.680 59.694 59.018 -0.007 0.000 1.766 31 C CB -0.659 26.967 27.740 -0.190 0.000 1.924 31 C HN 0.431 nan 8.230 nan 0.000 0.509 32 K N 0.491 120.927 120.400 0.061 0.000 2.186 32 K HA -0.046 4.274 4.320 0.001 0.000 0.202 32 K C 1.204 177.834 176.600 0.050 0.000 1.052 32 K CA 1.112 57.432 56.287 0.055 0.000 0.965 32 K CB -0.138 32.379 32.500 0.028 0.000 0.746 32 K HN 0.364 nan 8.250 nan 0.000 0.457 33 D N -0.660 119.788 120.400 0.081 0.000 2.317 33 D HA -0.038 4.603 4.640 0.001 0.000 0.211 33 D C -0.493 175.722 176.300 -0.142 0.000 0.966 33 D CA 0.975 54.973 54.000 -0.003 0.000 0.876 33 D CB 0.201 41.036 40.800 0.059 0.000 0.927 33 D HN 0.084 nan 8.370 nan 0.000 0.519 34 Y N -0.220 120.077 120.300 -0.004 0.000 2.338 34 Y HA 0.231 4.781 4.550 0.001 0.000 0.333 34 Y C 1.081 176.991 175.900 0.017 0.000 0.968 34 Y CA -1.073 57.028 58.100 0.002 0.000 1.123 34 Y CB 1.903 40.360 38.460 -0.004 0.000 1.165 34 Y HN -0.330 nan 8.280 nan 0.000 0.452 35 E N 2.197 122.471 120.200 0.123 0.000 2.153 35 E HA -0.178 4.173 4.350 0.001 0.000 0.194 35 E C 0.070 176.735 176.600 0.108 0.000 0.988 35 E CA 1.075 57.531 56.400 0.093 0.000 0.811 35 E CB 0.089 29.817 29.700 0.048 0.000 0.746 35 E HN 0.581 nan 8.360 nan 0.000 0.466 36 N N 0.260 119.033 118.700 0.122 0.000 2.434 36 N HA 0.043 4.784 4.740 0.001 0.000 0.272 36 N C -0.122 175.438 175.510 0.084 0.000 1.040 36 N CA -0.162 52.943 53.050 0.093 0.000 0.956 36 N CB 1.065 39.598 38.487 0.076 0.000 1.108 36 N HN -0.121 nan 8.380 nan 0.000 0.481 37 D N 2.321 122.760 120.400 0.065 0.000 2.178 37 D HA -0.130 4.511 4.640 0.001 0.000 0.201 37 D C 0.914 177.196 176.300 -0.030 0.000 0.980 37 D CA 1.201 55.217 54.000 0.027 0.000 0.842 37 D CB 0.161 40.987 40.800 0.044 0.000 0.948 37 D HN 0.677 nan 8.370 nan 0.000 0.472 38 E N 0.671 120.861 120.200 -0.017 0.000 2.160 38 E HA -0.141 4.210 4.350 0.001 0.000 0.195 38 E C 1.502 178.068 176.600 -0.057 0.000 0.991 38 E CA 0.925 57.305 56.400 -0.033 0.000 0.810 38 E CB -0.003 29.689 29.700 -0.014 0.000 0.742 38 E HN 0.294 nan 8.360 nan 0.000 0.466 39 D N -0.588 119.782 120.400 -0.050 0.000 2.183 39 D HA -0.090 4.551 4.640 0.001 0.000 0.203 39 D C 1.888 177.977 176.300 -0.351 0.000 0.969 39 D CA 0.672 54.600 54.000 -0.121 0.000 0.842 39 D CB 0.054 40.895 40.800 0.068 0.000 0.957 39 D HN 0.092 nan 8.370 nan 0.000 0.484 40 V N 2.000 121.739 119.914 -0.292 0.000 2.307 40 V HA -0.197 3.924 4.120 0.001 0.000 0.245 40 V C 2.104 178.075 176.094 -0.205 0.000 1.045 40 V CA 1.267 63.378 62.300 -0.315 0.000 1.024 40 V CB -0.471 31.230 31.823 -0.204 0.000 0.651 40 V HN 0.122 nan 8.190 nan 0.000 0.449 41 N N 0.527 119.143 118.700 -0.139 0.000 2.104 41 N HA -0.223 4.518 4.740 0.001 0.000 0.190 41 N C 1.842 177.309 175.510 -0.072 0.000 1.024 41 N CA 1.693 54.691 53.050 -0.087 0.000 0.853 41 N CB -0.351 38.094 38.487 -0.071 0.000 1.008 41 N HN 0.535 nan 8.380 nan 0.000 0.424 42 K N 0.717 121.060 120.400 -0.095 0.000 2.057 42 K HA -0.139 4.182 4.320 0.001 0.000 0.206 42 K C 1.973 178.523 176.600 -0.083 0.000 1.050 42 K CA 1.147 57.387 56.287 -0.077 0.000 0.935 42 K CB 0.077 32.531 32.500 -0.076 0.000 0.715 42 K HN -0.059 nan 8.250 nan 0.000 0.439 43 Q N 0.756 120.465 119.800 -0.151 0.000 2.079 43 Q HA -0.005 4.336 4.340 0.001 0.000 0.200 43 Q C 1.949 177.916 176.000 -0.055 0.000 0.974 43 Q CA 1.277 57.000 55.803 -0.134 0.000 0.840 43 Q CB -0.036 28.536 28.738 -0.278 0.000 0.898 43 Q HN 0.336 nan 8.270 nan 0.000 0.430 44 L N 0.397 121.590 121.223 -0.050 0.000 2.131 44 L HA -0.189 4.151 4.340 0.001 0.000 0.210 44 L C 2.176 179.087 176.870 0.068 0.000 1.092 44 L CA 1.492 56.352 54.840 0.034 0.000 0.759 44 L CB -0.471 41.619 42.059 0.052 0.000 0.903 44 L HN 0.381 nan 8.230 nan 0.000 0.435 45 D N 0.182 120.606 120.400 0.040 0.000 2.123 45 D HA -0.201 4.440 4.640 0.001 0.000 0.200 45 D C 2.270 178.620 176.300 0.083 0.000 0.976 45 D CA 0.912 54.948 54.000 0.060 0.000 0.831 45 D CB 0.219 41.038 40.800 0.030 0.000 0.974 45 D HN 0.192 nan 8.370 nan 0.000 0.469 46 R N -0.150 120.383 120.500 0.055 0.000 2.081 46 R HA -0.077 4.264 4.340 0.001 0.000 0.235 46 R C 2.643 179.025 176.300 0.138 0.000 1.131 46 R CA 0.987 57.139 56.100 0.087 0.000 0.960 46 R CB -0.075 30.248 30.300 0.038 0.000 0.856 46 R HN 0.212 nan 8.270 nan 0.000 0.436 47 M N -0.737 118.918 119.600 0.092 0.000 2.117 47 M HA -0.093 4.387 4.480 0.001 0.000 0.262 47 M C 2.297 178.651 176.300 0.090 0.000 1.065 47 M CA 1.847 57.200 55.300 0.089 0.000 1.114 47 M CB -0.410 32.238 32.600 0.080 0.000 1.361 47 M HN 0.370 nan 8.290 nan 0.000 0.408 48 G N -0.776 108.084 108.800 0.100 0.000 2.402 48 G HA2 -0.270 3.691 3.960 0.001 0.000 0.216 48 G HA3 -0.270 3.691 3.960 0.001 0.000 0.216 48 G C 1.332 176.266 174.900 0.056 0.000 1.162 48 G CA 0.643 45.786 45.100 0.071 0.000 0.777 48 G HN 0.449 nan 8.290 nan 0.000 0.539 49 Y N 2.412 122.710 120.300 -0.003 0.000 2.097 49 Y HA -0.199 4.351 4.550 0.000 0.000 0.282 49 Y C 2.641 178.534 175.900 -0.012 0.000 1.152 49 Y CA 2.133 60.227 58.100 -0.010 0.000 1.136 49 Y CB -0.331 38.126 38.460 -0.006 0.000 0.975 49 Y HN 0.146 nan 8.280 nan 0.000 0.498 50 N N 0.621 119.291 118.700 -0.050 0.000 2.149 50 N HA -0.204 4.537 4.740 0.001 0.000 0.188 50 N C 1.978 177.402 175.510 -0.143 0.000 1.019 50 N CA 2.008 54.989 53.050 -0.115 0.000 0.857 50 N CB -0.474 38.033 38.487 0.032 0.000 0.997 50 N HN 0.486 nan 8.380 nan 0.000 0.426 51 I N 0.520 121.034 120.570 -0.094 0.000 2.353 51 I HA -0.113 4.058 4.170 0.001 0.000 0.248 51 I C 2.406 178.421 176.117 -0.170 0.000 1.119 51 I CA 0.944 62.183 61.300 -0.102 0.000 1.417 51 I CB -0.531 37.431 38.000 -0.063 0.000 1.078 51 I HN 0.125 nan 8.210 nan 0.000 0.421 52 G N 0.606 109.284 108.800 -0.203 0.000 2.418 52 G HA2 -0.194 3.767 3.960 0.001 0.000 0.217 52 G HA3 -0.194 3.767 3.960 0.001 0.000 0.217 52 G C 1.704 176.461 174.900 -0.238 0.000 1.158 52 G CA 0.833 45.797 45.100 -0.227 0.000 0.771 52 G HN 0.239 nan 8.290 nan 0.000 0.545 53 V N 0.578 120.299 119.914 -0.323 0.000 2.407 53 V HA -0.180 3.941 4.120 0.001 0.000 0.248 53 V C 2.930 178.940 176.094 -0.140 0.000 1.055 53 V CA 2.040 64.187 62.300 -0.255 0.000 1.049 53 V CB -0.423 31.206 31.823 -0.324 0.000 0.662 53 V HN 0.344 nan 8.190 nan 0.000 0.455 54 R N -0.850 119.572 120.500 -0.130 0.000 2.075 54 R HA -0.019 4.322 4.340 0.001 0.000 0.226 54 R C 2.212 178.472 176.300 -0.067 0.000 1.114 54 R CA 0.920 56.973 56.100 -0.077 0.000 0.972 54 R CB -0.471 29.789 30.300 -0.066 0.000 0.869 54 R HN 0.323 nan 8.270 nan 0.000 0.437 55 L N 1.266 122.415 121.223 -0.124 0.000 2.079 55 L HA -0.154 4.187 4.340 0.001 0.000 0.210 55 L C 2.102 178.952 176.870 -0.034 0.000 1.081 55 L CA 1.329 56.073 54.840 -0.160 0.000 0.752 55 L CB -0.444 41.397 42.059 -0.364 0.000 0.896 55 L HN 0.093 nan 8.230 nan 0.000 0.433 56 I N -0.193 120.359 120.570 -0.030 0.000 2.208 56 I HA -0.295 3.875 4.170 0.001 0.000 0.245 56 I C 2.299 178.499 176.117 0.138 0.000 1.097 56 I CA 1.583 62.927 61.300 0.074 0.000 1.363 56 I CB -0.400 37.618 38.000 0.030 0.000 1.051 56 I HN 0.429 nan 8.210 nan 0.000 0.413 57 E N -0.113 120.128 120.200 0.069 0.000 2.038 57 E HA -0.299 4.052 4.350 0.001 0.000 0.195 57 E C 2.014 178.665 176.600 0.084 0.000 1.000 57 E CA 1.603 58.041 56.400 0.062 0.000 0.803 57 E CB -0.613 29.105 29.700 0.030 0.000 0.750 57 E HN 0.623 nan 8.360 nan 0.000 0.448 58 D N 0.205 120.667 120.400 0.102 0.000 2.158 58 D HA -0.198 4.442 4.640 0.001 0.000 0.197 58 D C 1.876 178.292 176.300 0.193 0.000 0.995 58 D CA 0.921 55.001 54.000 0.133 0.000 0.846 58 D CB -0.044 40.849 40.800 0.156 0.000 0.941 58 D HN 0.087 nan 8.370 nan 0.000 0.456 59 F N 1.448 121.480 119.950 0.136 0.000 2.084 59 F HA -0.067 4.460 4.527 0.001 0.000 0.296 59 F C 2.316 178.149 175.800 0.056 0.000 1.111 59 F CA 1.027 59.113 58.000 0.144 0.000 1.224 59 F CB -0.548 38.566 39.000 0.190 0.000 0.991 59 F HN -0.098 nan 8.300 nan 0.000 0.471 60 L N 0.001 121.196 121.223 -0.047 0.000 2.083 60 L HA -0.197 4.143 4.340 0.001 0.000 0.209 60 L C 2.718 179.488 176.870 -0.167 0.000 1.083 60 L CA 1.144 55.891 54.840 -0.156 0.000 0.752 60 L CB -1.284 40.783 42.059 0.014 0.000 0.899 60 L HN 0.267 nan 8.230 nan 0.000 0.433 61 A N 0.235 123.000 122.820 -0.092 0.000 1.969 61 A HA -0.140 4.181 4.320 0.001 0.000 0.218 61 A C 2.302 179.819 177.584 -0.111 0.000 1.169 61 A CA 1.200 53.192 52.037 -0.075 0.000 0.635 61 A CB -0.308 18.676 19.000 -0.028 0.000 0.810 61 A HN 0.375 nan 8.150 nan 0.000 0.445 62 R N -0.530 119.874 120.500 -0.161 0.000 2.300 62 R HA 0.063 4.404 4.340 0.001 0.000 0.199 62 R C 1.802 177.952 176.300 -0.250 0.000 0.920 62 R CA 0.994 56.989 56.100 -0.174 0.000 1.046 62 R CB 0.129 30.342 30.300 -0.145 0.000 0.984 62 R HN 0.655 nan 8.270 nan 0.000 0.493 63 S N -1.142 114.333 115.700 -0.376 0.000 2.818 63 S HA 0.059 4.530 4.470 0.001 0.000 0.251 63 S C 0.451 174.896 174.600 -0.259 0.000 1.083 63 S CA -0.301 57.672 58.200 -0.378 0.000 0.871 63 S CB 0.050 62.837 63.200 -0.688 0.000 0.831 63 S HN 0.311 nan 8.310 nan 0.000 0.470 64 N N 1.062 119.614 118.700 -0.246 0.000 2.725 64 N HA -0.145 4.595 4.740 0.001 0.000 0.251 64 N C 0.745 176.188 175.510 -0.112 0.000 1.031 64 N CA 0.368 53.332 53.050 -0.143 0.000 0.720 64 N CB -1.056 37.371 38.487 -0.100 0.000 0.930 64 N HN 0.615 nan 8.380 nan 0.000 0.543 65 V N -2.742 117.098 119.914 -0.124 0.000 2.871 65 V HA 0.322 4.442 4.120 0.001 0.000 0.256 65 V C 1.390 177.465 176.094 -0.031 0.000 1.082 65 V CA 1.270 63.537 62.300 -0.056 0.000 1.105 65 V CB -0.507 31.319 31.823 0.005 0.000 0.713 65 V HN 0.698 nan 8.190 nan 0.000 0.473 66 G N 0.176 108.961 108.800 -0.025 0.000 2.710 66 G HA2 -0.096 3.865 3.960 0.001 0.000 0.668 66 G HA3 -0.096 3.865 3.960 0.001 0.000 0.668 66 G C -0.394 174.502 174.900 -0.006 0.000 1.320 66 G CA -0.284 44.804 45.100 -0.019 0.000 0.860 66 G HN 0.555 nan 8.290 nan 0.000 0.538 70 D N -0.018 120.460 120.400 0.130 0.000 2.374 70 D HA 0.121 4.761 4.640 0.001 0.000 0.239 70 D C 0.237 176.621 176.300 0.141 0.000 0.991 70 D CA -0.604 53.435 54.000 0.065 0.000 0.960 70 D CB 1.415 42.228 40.800 0.022 0.000 1.284 70 D HN -0.063 nan 8.370 nan 0.000 0.512 71 F N 1.079 120.998 119.950 -0.051 0.000 2.407 71 F HA 0.018 4.546 4.527 0.001 0.000 0.299 71 F C 2.007 177.948 175.800 0.234 0.000 1.097 71 F CA 1.051 59.114 58.000 0.105 0.000 1.422 71 F CB 0.156 39.245 39.000 0.149 0.000 1.067 71 F HN 0.185 nan 8.300 nan 0.000 0.539 72 R N -0.312 120.288 120.500 0.166 0.000 2.092 72 R HA -0.166 4.174 4.340 0.001 0.000 0.231 72 R C 1.988 178.256 176.300 -0.054 0.000 1.119 72 R CA 1.443 57.528 56.100 -0.026 0.000 0.970 72 R CB -0.457 29.604 30.300 -0.398 0.000 0.864 72 R HN 0.198 nan 8.270 nan 0.000 0.440 73 E N 0.642 120.821 120.200 -0.035 0.000 2.107 73 E HA -0.092 4.258 4.350 0.001 0.000 0.191 73 E C 1.563 178.140 176.600 -0.038 0.000 0.982 73 E CA 1.616 57.991 56.400 -0.041 0.000 0.809 73 E CB -0.125 29.556 29.700 -0.032 0.000 0.756 73 E HN 0.096 nan 8.360 nan 0.000 0.459 74 T N 0.298 114.840 114.554 -0.019 0.000 2.788 74 T HA -0.114 4.237 4.350 0.001 0.000 0.268 74 T C 1.804 176.422 174.700 -0.138 0.000 1.044 74 T CA 1.458 63.548 62.100 -0.017 0.000 1.139 74 T CB -0.501 68.413 68.868 0.078 0.000 0.867 74 T HN 0.357 nan 8.240 nan 0.000 0.454 75 A N 1.683 124.283 122.820 -0.366 0.000 1.902 75 A HA -0.155 4.166 4.320 0.001 0.000 0.217 75 A C 2.075 179.470 177.584 -0.315 0.000 1.181 75 A CA 1.986 53.618 52.037 -0.675 0.000 0.623 75 A CB -0.766 17.428 19.000 -1.344 0.000 0.818 75 A HN 0.404 nan 8.150 nan 0.000 0.443 76 D N -0.875 119.419 120.400 -0.175 0.000 2.144 76 D HA -0.058 4.582 4.640 0.001 0.000 0.200 76 D C 1.918 178.200 176.300 -0.031 0.000 0.978 76 D CA 1.133 55.081 54.000 -0.086 0.000 0.833 76 D CB -0.009 40.757 40.800 -0.056 0.000 0.961 76 D HN 0.199 nan 8.370 nan 0.000 0.470 77 V N 0.506 120.415 119.914 -0.008 0.000 2.307 77 V HA -0.183 3.938 4.120 0.001 0.000 0.245 77 V C 2.300 178.424 176.094 0.050 0.000 1.045 77 V CA 1.107 63.446 62.300 0.065 0.000 1.024 77 V CB -0.337 31.550 31.823 0.106 0.000 0.651 77 V HN 0.243 nan 8.190 nan 0.000 0.449 78 I N 0.540 121.117 120.570 0.012 0.000 2.179 78 I HA -0.249 3.921 4.170 0.001 0.000 0.242 78 I C 2.624 178.862 176.117 0.202 0.000 1.088 78 I CA 1.744 63.085 61.300 0.068 0.000 1.357 78 I CB -0.554 37.514 38.000 0.112 0.000 1.051 78 I HN 0.298 nan 8.210 nan 0.000 0.409 79 A N 0.545 123.395 122.820 0.050 0.000 1.898 79 A HA -0.114 4.206 4.320 0.001 0.000 0.214 79 A C 2.246 179.840 177.584 0.018 0.000 1.183 79 A CA 1.245 53.258 52.037 -0.041 0.000 0.622 79 A CB -0.233 18.678 19.000 -0.148 0.000 0.824 79 A HN 0.312 nan 8.150 nan 0.000 0.444 80 K N -0.952 119.464 120.400 0.027 0.000 2.356 80 K HA 0.192 4.512 4.320 0.001 0.000 0.195 80 K C 1.258 177.905 176.600 0.079 0.000 1.037 80 K CA 0.818 57.127 56.287 0.038 0.000 1.014 80 K CB 0.438 32.947 32.500 0.015 0.000 0.815 80 K HN 0.327 nan 8.250 nan 0.000 0.507 81 V N -0.155 119.832 119.914 0.122 0.000 2.950 81 V HA 0.104 4.224 4.120 0.001 0.000 0.231 81 V C 1.982 178.201 176.094 0.208 0.000 1.205 81 V CA 1.024 63.435 62.300 0.185 0.000 1.239 81 V CB -0.136 31.863 31.823 0.294 0.000 1.050 81 V HN 0.158 nan 8.190 nan 0.000 0.498 82 A N 0.245 123.119 122.820 0.089 0.000 1.851 82 A HA -0.204 4.117 4.320 0.001 0.000 0.216 82 A C 2.036 179.658 177.584 0.064 0.000 1.195 82 A CA 2.153 54.127 52.037 -0.105 0.000 0.622 82 A CB -0.872 17.881 19.000 -0.412 0.000 0.831 82 A HN 0.421 nan 8.150 nan 0.000 0.444 83 F N 0.007 119.956 119.950 -0.001 0.000 2.126 83 F HA -0.156 4.372 4.527 0.001 0.000 0.299 83 F C 2.324 178.133 175.800 0.015 0.000 1.096 83 F CA 2.054 60.065 58.000 0.017 0.000 1.255 83 F CB -0.170 38.824 39.000 -0.009 0.000 0.997 83 F HN 0.159 nan 8.300 nan 0.000 0.479 84 K N 0.474 120.984 120.400 0.184 0.000 2.097 84 K HA -0.193 4.128 4.320 0.001 0.000 0.206 84 K C 2.104 178.706 176.600 0.003 0.000 1.049 84 K CA 1.461 57.798 56.287 0.085 0.000 0.933 84 K CB -0.494 32.045 32.500 0.064 0.000 0.717 84 K HN 0.281 nan 8.250 nan 0.000 0.442 85 M N -1.072 118.495 119.600 -0.056 0.000 2.132 85 M HA -0.140 4.340 4.480 0.001 0.000 0.263 85 M C 1.119 177.186 176.300 -0.388 0.000 1.065 85 M CA 1.686 56.835 55.300 -0.252 0.000 1.122 85 M CB 0.013 32.391 32.600 -0.369 0.000 1.365 85 M HN 0.212 nan 8.290 nan 0.000 0.411 86 Y N -0.830 119.423 120.300 -0.078 0.000 2.503 86 Y HA 0.154 4.705 4.550 0.001 0.000 0.277 86 Y C 1.520 177.314 175.900 -0.177 0.000 1.102 86 Y CA 0.389 58.391 58.100 -0.164 0.000 1.261 86 Y CB 0.450 38.748 38.460 -0.269 0.000 1.096 86 Y HN 0.139 nan 8.280 nan 0.000 0.546 87 L N -1.581 119.653 121.223 0.017 0.000 2.966 87 L HA 0.388 4.729 4.340 0.001 0.000 0.262 87 L C 1.334 178.239 176.870 0.059 0.000 1.165 87 L CA 0.376 55.231 54.840 0.026 0.000 0.978 87 L CB 0.620 42.712 42.059 0.055 0.000 1.337 87 L HN 0.262 nan 8.230 nan 0.000 0.563 88 G N 2.159 110.987 108.800 0.047 0.000 2.179 88 G HA2 -0.293 3.667 3.960 0.001 0.000 0.257 88 G HA3 -0.293 3.667 3.960 0.001 0.000 0.257 88 G C 0.213 175.152 174.900 0.065 0.000 1.010 88 G CA 0.912 46.038 45.100 0.043 0.000 0.736 88 G HN 0.497 nan 8.290 nan 0.000 0.513 89 I N -3.984 116.651 120.570 0.108 0.000 3.002 89 I HA 0.865 5.036 4.170 0.001 0.000 0.310 89 I C -0.357 175.821 176.117 0.102 0.000 1.087 89 I CA -1.207 60.154 61.300 0.102 0.000 1.017 89 I CB 2.423 40.494 38.000 0.119 0.000 1.226 89 I HN -0.104 nan 8.210 nan 0.000 0.443 90 T N 3.384 117.955 114.554 0.029 0.000 3.064 90 T HA 0.450 4.801 4.350 0.001 0.000 0.367 90 T C -2.482 172.159 174.700 -0.099 0.000 1.202 90 T CA -0.853 61.236 62.100 -0.019 0.000 1.133 90 T CB 0.742 69.605 68.868 -0.008 0.000 1.074 90 T HN 0.479 nan 8.240 nan 0.000 0.519 91 P HA 0.336 nan 4.420 nan 0.000 0.271 91 P C -0.263 176.920 177.300 -0.195 0.000 1.218 91 P CA -0.329 62.601 63.100 -0.283 0.000 0.780 91 P CB 0.585 31.930 31.700 -0.591 0.000 0.901 92 S N 1.185 116.801 115.700 -0.140 0.000 2.586 92 S HA 0.407 4.878 4.470 0.001 0.000 0.274 92 S C 0.308 174.846 174.600 -0.102 0.000 1.281 92 S CA -0.450 57.692 58.200 -0.096 0.000 1.035 92 S CB 0.127 63.291 63.200 -0.059 0.000 0.962 92 S HN 0.253 nan 8.310 nan 0.000 0.512 93 I N 3.100 123.623 120.570 -0.079 0.000 2.312 93 I HA 0.383 4.553 4.170 0.001 0.000 0.290 93 I C 0.514 176.599 176.117 -0.053 0.000 1.008 93 I CA -0.194 61.046 61.300 -0.099 0.000 1.226 93 I CB 1.073 38.999 38.000 -0.122 0.000 1.371 93 I HN 0.681 nan 8.210 nan 0.000 0.468 94 T N 1.045 115.535 114.554 -0.107 0.000 2.778 94 T HA 0.398 4.748 4.350 0.001 0.000 0.293 94 T C -0.074 174.560 174.700 -0.109 0.000 1.144 94 T CA -0.866 61.205 62.100 -0.049 0.000 1.010 94 T CB 1.487 70.346 68.868 -0.014 0.000 1.325 94 T HN 0.493 nan 8.240 nan 0.000 0.515 95 N N -0.424 118.278 118.700 0.004 0.000 2.738 95 N HA -0.131 4.610 4.740 0.001 0.000 0.249 95 N C -1.149 174.393 175.510 0.054 0.000 1.047 95 N CA 0.515 53.580 53.050 0.025 0.000 0.707 95 N CB -1.682 36.793 38.487 -0.020 0.000 0.937 95 N HN 0.724 nan 8.380 nan 0.000 0.545 96 W N 1.254 122.609 121.300 0.091 0.000 2.181 96 W HA 0.143 4.804 4.660 0.001 0.000 0.335 96 W C 1.218 177.795 176.519 0.097 0.000 1.310 96 W CA -0.138 57.279 57.345 0.120 0.000 1.226 96 W CB 0.495 30.005 29.460 0.083 0.000 1.155 96 W HN 0.166 nan 8.180 nan 0.000 0.565 97 S N 3.978 119.924 115.700 0.411 0.000 2.580 97 S HA 0.204 4.674 4.470 0.001 0.000 0.274 97 S C -1.157 173.582 174.600 0.231 0.000 1.329 97 S CA -1.181 57.173 58.200 0.257 0.000 1.036 97 S CB 1.317 64.647 63.200 0.217 0.000 0.919 97 S HN 0.442 nan 8.310 nan 0.000 0.515 98 P HA -0.195 nan 4.420 nan 0.000 0.217 98 P C 1.274 178.628 177.300 0.089 0.000 1.151 98 P CA 1.866 65.025 63.100 0.099 0.000 0.849 98 P CB -0.235 31.506 31.700 0.069 0.000 0.787 99 A N -0.639 122.246 122.820 0.108 0.000 2.119 99 A HA 0.306 4.627 4.320 0.001 0.000 0.216 99 A C 1.865 179.522 177.584 0.122 0.000 1.152 99 A CA 1.258 53.350 52.037 0.092 0.000 0.708 99 A CB -1.321 17.731 19.000 0.086 0.000 0.805 99 A HN 0.314 nan 8.150 nan 0.000 0.460 100 G N 0.265 109.201 108.800 0.227 0.000 2.136 100 G HA2 -0.278 3.683 3.960 0.001 0.000 0.242 100 G HA3 -0.278 3.683 3.960 0.001 0.000 0.242 100 G C 0.209 175.415 174.900 0.510 0.000 0.989 100 G CA 0.780 46.092 45.100 0.353 0.000 0.682 100 G HN 0.822 nan 8.290 nan 0.000 0.522 101 D N -0.129 120.494 120.400 0.371 0.000 2.368 101 D HA 0.258 4.898 4.640 0.001 0.000 0.218 101 D C 0.519 177.018 176.300 0.331 0.000 1.112 101 D CA 0.480 54.630 54.000 0.249 0.000 0.834 101 D CB 0.540 41.406 40.800 0.111 0.000 0.953 101 D HN 0.630 nan 8.370 nan 0.000 0.505 102 E N -0.049 120.468 120.200 0.529 0.000 2.354 102 E HA 0.444 4.794 4.350 0.001 0.000 0.283 102 E C -1.672 175.037 176.600 0.182 0.000 0.938 102 E CA -0.866 55.742 56.400 0.346 0.000 0.777 102 E CB 1.546 31.330 29.700 0.140 0.000 1.222 102 E HN 0.015 nan 8.360 nan 0.000 0.423 103 F N 0.073 119.898 119.950 -0.208 0.000 2.711 103 F HA 0.761 5.288 4.527 0.001 0.000 0.313 103 F C -1.401 174.137 175.800 -0.437 0.000 1.141 103 F CA -0.823 56.780 58.000 -0.662 0.000 0.941 103 F CB 1.631 39.643 39.000 -1.648 0.000 1.349 103 F HN 0.169 nan 8.300 nan 0.000 0.464 104 S N 1.298 116.849 115.700 -0.249 0.000 2.513 104 S HA 0.701 5.171 4.470 0.001 0.000 0.299 104 S C -1.040 173.504 174.600 -0.093 0.000 1.087 104 S CA -0.717 57.346 58.200 -0.227 0.000 1.012 104 S CB 1.576 64.676 63.200 -0.167 0.000 1.044 104 S HN 0.624 nan 8.310 nan 0.000 0.485 105 L N 3.820 124.948 121.223 -0.157 0.000 2.257 105 L HA 0.478 4.819 4.340 0.001 0.000 0.290 105 L C -0.772 175.991 176.870 -0.177 0.000 1.044 105 L CA -0.547 54.193 54.840 -0.166 0.000 0.810 105 L CB 0.607 42.518 42.059 -0.248 0.000 1.193 105 L HN 0.424 nan 8.230 nan 0.000 0.425 106 I N 5.161 125.644 120.570 -0.146 0.000 2.321 106 I HA 0.366 4.537 4.170 0.001 0.000 0.291 106 I C -0.123 175.932 176.117 -0.103 0.000 0.998 106 I CA -0.418 60.820 61.300 -0.103 0.000 1.227 106 I CB 1.351 39.310 38.000 -0.068 0.000 1.368 106 I HN 0.376 nan 8.210 nan 0.000 0.466 107 L N 5.738 126.922 121.223 -0.065 0.000 2.333 107 L HA 0.412 4.752 4.340 0.001 0.000 0.269 107 L C 1.446 178.314 176.870 -0.004 0.000 1.010 107 L CA -0.335 54.483 54.840 -0.038 0.000 0.818 107 L CB 1.137 43.192 42.059 -0.006 0.000 1.306 107 L HN 0.468 nan 8.230 nan 0.000 0.430 108 E N 1.085 121.285 120.200 -0.001 0.000 2.268 108 E HA -0.081 4.269 4.350 0.001 0.000 0.195 108 E C -0.141 176.464 176.600 0.008 0.000 0.995 108 E CA 0.856 57.258 56.400 0.002 0.000 0.836 108 E CB -0.045 29.656 29.700 0.001 0.000 0.763 108 E HN 0.763 nan 8.360 nan 0.000 0.491 109 N N -0.392 118.321 118.700 0.022 0.000 3.308 109 N HA 0.021 4.761 4.740 0.001 0.000 0.276 109 N C -1.349 174.198 175.510 0.061 0.000 1.533 109 N CA -0.852 52.210 53.050 0.021 0.000 0.878 109 N CB 0.562 39.039 38.487 -0.017 0.000 1.566 109 N HN -0.196 nan 8.380 nan 0.000 0.546 110 N N 1.277 120.006 118.700 0.049 0.000 2.452 110 N HA 0.135 4.876 4.740 0.001 0.000 0.266 110 N C -1.292 174.284 175.510 0.110 0.000 1.175 110 N CA -1.527 51.581 53.050 0.097 0.000 0.945 110 N CB 1.025 39.538 38.487 0.043 0.000 1.063 110 N HN 0.331 nan 8.380 nan 0.000 0.472 111 P HA -0.166 nan 4.420 nan 0.000 0.216 111 P C 0.729 178.123 177.300 0.156 0.000 1.150 111 P CA 1.024 64.230 63.100 0.176 0.000 0.837 111 P CB 0.331 32.183 31.700 0.253 0.000 0.786 112 L N -1.571 119.740 121.223 0.146 0.000 2.463 112 L HA 0.142 4.483 4.340 0.001 0.000 0.219 112 L C 0.911 177.877 176.870 0.161 0.000 1.088 112 L CA 0.476 55.392 54.840 0.127 0.000 0.849 112 L CB -0.099 41.933 42.059 -0.046 0.000 1.012 112 L HN -0.243 nan 8.230 nan 0.000 0.468 113 V N -0.993 118.989 119.914 0.113 0.000 2.709 113 V HA 0.346 4.466 4.120 0.001 0.000 0.308 113 V C -0.079 175.992 176.094 -0.038 0.000 1.062 113 V CA -0.710 61.622 62.300 0.054 0.000 0.901 113 V CB 2.104 33.931 31.823 0.006 0.000 1.003 113 V HN -0.044 nan 8.190 nan 0.000 0.425 114 D N 1.941 122.314 120.400 -0.045 0.000 2.338 114 D HA 0.218 4.859 4.640 0.001 0.000 0.224 114 D C -0.163 175.789 176.300 -0.580 0.000 0.967 114 D CA 1.366 55.225 54.000 -0.235 0.000 0.896 114 D CB 0.371 41.148 40.800 -0.038 0.000 1.028 114 D HN 0.412 nan 8.370 nan 0.000 0.493 115 F N 0.063 119.966 119.950 -0.078 0.000 2.588 115 F HA 0.428 4.955 4.527 0.001 0.000 0.310 115 F C -0.239 175.463 175.800 -0.164 0.000 1.082 115 F CA -1.515 56.424 58.000 -0.102 0.000 0.929 115 F CB 2.007 40.969 39.000 -0.063 0.000 1.254 115 F HN -0.344 nan 8.300 nan 0.000 0.455 116 V N -1.001 118.905 119.914 -0.014 0.000 2.680 116 V HA 0.674 4.795 4.120 0.001 0.000 0.309 116 V C -0.484 175.605 176.094 -0.007 0.000 1.052 116 V CA -1.006 61.220 62.300 -0.123 0.000 0.908 116 V CB 1.675 33.291 31.823 -0.344 0.000 1.001 116 V HN 0.706 nan 8.190 nan 0.000 0.431 117 E N 2.030 122.233 120.200 0.006 0.000 2.384 117 E HA 0.471 4.822 4.350 0.001 0.000 0.266 117 E C -0.943 175.685 176.600 0.046 0.000 1.012 117 E CA 0.158 56.578 56.400 0.034 0.000 0.901 117 E CB 1.095 30.823 29.700 0.046 0.000 0.967 117 E HN 0.702 nan 8.360 nan 0.000 0.435 118 L N 5.054 126.297 121.223 0.034 0.000 2.362 118 L HA 0.518 4.859 4.340 0.001 0.000 0.271 118 L C -2.044 174.837 176.870 0.019 0.000 1.002 118 L CA -1.802 53.056 54.840 0.030 0.000 0.818 118 L CB 1.265 43.341 42.059 0.029 0.000 1.298 118 L HN 0.599 nan 8.230 nan 0.000 0.420 119 P HA 0.136 nan 4.420 nan 0.000 0.271 119 P C -1.283 176.026 177.300 0.014 0.000 1.233 119 P CA -0.376 62.730 63.100 0.010 0.000 0.789 119 P CB 0.320 32.019 31.700 -0.002 0.000 0.951 120 D N 1.150 121.561 120.400 0.018 0.000 2.359 120 D HA 0.006 4.646 4.640 0.001 0.000 0.250 120 D C 0.177 176.454 176.300 -0.039 0.000 1.264 120 D CA 0.196 54.214 54.000 0.031 0.000 0.911 120 D CB -0.343 40.490 40.800 0.056 0.000 1.056 120 D HN 0.135 nan 8.370 nan 0.000 0.499 121 N N 2.414 121.032 118.700 -0.136 0.000 2.230 121 N HA -0.011 4.730 4.740 0.001 0.000 0.202 121 N C -0.327 174.782 175.510 -0.668 0.000 1.119 121 N CA 0.105 52.923 53.050 -0.386 0.000 0.851 121 N CB 0.380 38.584 38.487 -0.471 0.000 0.990 121 N HN 0.513 nan 8.380 nan 0.000 0.497 122 H N -0.413 118.688 119.070 0.051 0.000 2.716 122 H HA 0.146 4.702 4.556 0.001 0.000 0.230 122 H C 1.254 176.576 175.328 -0.010 0.000 1.401 122 H CA -0.122 55.943 56.048 0.028 0.000 1.168 122 H CB 0.269 30.070 29.762 0.065 0.000 1.935 122 H HN 0.104 nan 8.280 nan 0.000 0.538 123 S N 0.471 116.194 115.700 0.040 0.000 2.387 123 S HA -0.191 4.280 4.470 0.001 0.000 0.230 123 S C 2.136 176.709 174.600 -0.046 0.000 1.035 123 S CA 1.116 59.321 58.200 0.008 0.000 1.014 123 S CB -0.036 63.163 63.200 -0.001 0.000 0.836 123 S HN 0.423 nan 8.310 nan 0.000 0.466 124 A N 0.570 123.365 122.820 -0.042 0.000 2.169 124 A HA 0.454 4.775 4.320 0.001 0.000 0.212 124 A C 0.884 178.392 177.584 -0.128 0.000 1.153 124 A CA -0.095 51.901 52.037 -0.069 0.000 0.756 124 A CB -0.459 18.519 19.000 -0.036 0.000 0.813 124 A HN 0.553 nan 8.150 nan 0.000 0.471 125 L N 0.989 122.117 121.223 -0.159 0.000 2.477 125 L HA 0.267 4.608 4.340 0.001 0.000 0.272 125 L C -0.244 176.296 176.870 -0.549 0.000 1.157 125 L CA 0.333 55.011 54.840 -0.269 0.000 0.889 125 L CB -0.004 41.940 42.059 -0.192 0.000 1.158 125 L HN 0.272 nan 8.230 nan 0.000 0.473 126 I N 7.452 127.792 120.570 -0.383 0.000 2.241 126 I HA 0.025 4.196 4.170 0.001 0.000 0.294 126 I C 0.413 176.321 176.117 -0.349 0.000 1.145 126 I CA -0.170 60.881 61.300 -0.415 0.000 1.261 126 I CB -0.252 37.625 38.000 -0.206 0.000 1.475 126 I HN 0.747 nan 8.210 nan 0.000 0.533 127 Y N 2.565 122.769 120.300 -0.160 0.000 2.062 127 Y HA -0.323 4.228 4.550 0.001 0.000 0.273 127 Y C 2.124 178.040 175.900 0.026 0.000 1.206 127 Y CA 1.204 59.244 58.100 -0.099 0.000 1.125 127 Y CB -0.341 38.061 38.460 -0.097 0.000 0.951 127 Y HN 0.453 nan 8.280 nan 0.000 0.501 128 S N -0.176 115.540 115.700 0.025 0.000 2.552 128 S HA 0.041 4.512 4.470 0.001 0.000 0.246 128 S C 0.942 175.631 174.600 0.149 0.000 1.019 128 S CA -0.263 58.001 58.200 0.107 0.000 1.045 128 S CB -0.324 62.896 63.200 0.033 0.000 0.784 128 S HN 0.352 nan 8.310 nan 0.000 0.453 129 N N 2.038 120.807 118.700 0.115 0.000 2.417 129 N HA -0.076 4.665 4.740 0.001 0.000 0.187 129 N C 1.395 177.020 175.510 0.192 0.000 1.027 129 N CA 0.595 53.749 53.050 0.174 0.000 0.891 129 N CB -0.314 38.218 38.487 0.075 0.000 0.956 129 N HN 0.477 nan 8.380 nan 0.000 0.442 130 L N -0.111 121.230 121.223 0.197 0.000 2.083 130 L HA -0.071 4.270 4.340 0.001 0.000 0.209 130 L C 2.091 179.011 176.870 0.084 0.000 1.083 130 L CA 1.133 56.055 54.840 0.138 0.000 0.752 130 L CB -0.292 41.846 42.059 0.131 0.000 0.899 130 L HN 0.264 nan 8.230 nan 0.000 0.433 131 L N -1.222 120.061 121.223 0.101 0.000 2.042 131 L HA -0.330 4.011 4.340 0.001 0.000 0.210 131 L C 2.547 179.452 176.870 0.058 0.000 1.076 131 L CA 1.795 56.675 54.840 0.067 0.000 0.749 131 L CB -0.319 41.839 42.059 0.164 0.000 0.893 131 L HN 0.481 nan 8.230 nan 0.000 0.432 132 C N -0.463 118.912 119.300 0.126 0.000 2.425 132 C HA -0.121 4.339 4.460 0.001 0.000 0.277 132 C C 2.761 177.785 174.990 0.057 0.000 1.280 132 C CA 0.807 59.862 59.018 0.062 0.000 1.744 132 C CB -1.683 26.120 27.740 0.106 0.000 1.989 132 C HN 0.749 nan 8.230 nan 0.000 0.491 133 G N 0.069 108.918 108.800 0.081 0.000 2.394 133 G HA2 -0.100 3.860 3.960 0.001 0.000 0.215 133 G HA3 -0.100 3.860 3.960 0.001 0.000 0.215 133 G C 1.678 176.622 174.900 0.073 0.000 1.165 133 G CA 1.074 46.236 45.100 0.104 0.000 0.784 133 G HN 0.389 nan 8.290 nan 0.000 0.535 134 V N 1.013 120.931 119.914 0.007 0.000 2.343 134 V HA -0.145 3.976 4.120 0.001 0.000 0.247 134 V C 2.928 178.973 176.094 -0.081 0.000 1.051 134 V CA 1.485 63.739 62.300 -0.076 0.000 1.036 134 V CB -0.421 31.315 31.823 -0.145 0.000 0.654 134 V HN 0.341 nan 8.190 nan 0.000 0.451 135 L N -0.476 120.718 121.223 -0.049 0.000 2.046 135 L HA -0.200 4.141 4.340 0.001 0.000 0.208 135 L C 2.727 179.610 176.870 0.022 0.000 1.077 135 L CA 2.001 56.826 54.840 -0.025 0.000 0.747 135 L CB -0.604 41.453 42.059 -0.004 0.000 0.896 135 L HN 0.254 nan 8.230 nan 0.000 0.432 136 R N 0.127 120.659 120.500 0.053 0.000 2.075 136 R HA -0.121 4.219 4.340 0.001 0.000 0.232 136 R C 2.252 178.639 176.300 0.145 0.000 1.126 136 R CA 1.413 57.572 56.100 0.099 0.000 0.963 136 R CB -0.420 29.946 30.300 0.110 0.000 0.858 136 R HN 0.374 nan 8.270 nan 0.000 0.435 137 G N -0.069 108.808 108.800 0.128 0.000 2.404 137 G HA2 -0.245 3.716 3.960 0.001 0.000 0.215 137 G HA3 -0.245 3.716 3.960 0.001 0.000 0.215 137 G C 1.517 176.354 174.900 -0.104 0.000 1.174 137 G CA 0.687 45.746 45.100 -0.069 0.000 0.780 137 G HN 0.466 nan 8.290 nan 0.000 0.537 138 A N 0.608 123.375 122.820 -0.089 0.000 1.883 138 A HA 0.064 4.385 4.320 0.001 0.000 0.217 138 A C 2.431 180.018 177.584 0.006 0.000 1.186 138 A CA 1.349 53.345 52.037 -0.068 0.000 0.624 138 A CB -0.451 18.486 19.000 -0.104 0.000 0.822 138 A HN 0.350 nan 8.150 nan 0.000 0.444 139 L N -0.956 120.293 121.223 0.045 0.000 2.141 139 L HA -0.145 4.196 4.340 0.001 0.000 0.209 139 L C 2.567 179.499 176.870 0.104 0.000 1.094 139 L CA 1.471 56.373 54.840 0.103 0.000 0.763 139 L CB -0.408 41.743 42.059 0.152 0.000 0.908 139 L HN 0.589 nan 8.230 nan 0.000 0.437 140 E N 0.170 120.425 120.200 0.092 0.000 2.153 140 E HA -0.231 4.119 4.350 0.001 0.000 0.194 140 E C 2.166 178.814 176.600 0.080 0.000 0.988 140 E CA 0.917 57.375 56.400 0.098 0.000 0.811 140 E CB 0.164 29.963 29.700 0.164 0.000 0.746 140 E HN 0.322 nan 8.360 nan 0.000 0.466 141 M N 0.416 120.050 119.600 0.056 0.000 2.476 141 M HA -0.058 4.423 4.480 0.001 0.000 0.262 141 M C 1.606 177.946 176.300 0.067 0.000 1.079 141 M CA 0.732 56.059 55.300 0.045 0.000 1.104 141 M CB 0.066 32.675 32.600 0.014 0.000 1.409 141 M HN 0.118 nan 8.290 nan 0.000 0.467 142 V N -2.656 117.311 119.914 0.088 0.000 2.982 142 V HA 0.304 4.424 4.120 0.001 0.000 0.368 142 V C 0.024 176.194 176.094 0.127 0.000 1.350 142 V CA -0.368 61.997 62.300 0.109 0.000 1.251 142 V CB -0.093 31.806 31.823 0.128 0.000 1.284 142 V HN 0.396 nan 8.190 nan 0.000 0.533 143 Q N -0.477 119.387 119.800 0.107 0.000 2.494 143 Q HA -0.190 4.151 4.340 0.001 0.000 0.266 143 Q C -0.128 175.949 176.000 0.128 0.000 1.053 143 Q CA 1.673 57.539 55.803 0.105 0.000 1.029 143 Q CB -1.952 26.852 28.738 0.109 0.000 1.423 143 Q HN 0.860 nan 8.270 nan 0.000 0.516 144 M N -0.104 119.574 119.600 0.131 0.000 2.046 144 M HA 0.592 5.073 4.480 0.001 0.000 0.309 144 M C -0.340 175.952 176.300 -0.014 0.000 0.935 144 M CA -0.479 54.898 55.300 0.129 0.000 0.915 144 M CB 1.677 34.473 32.600 0.328 0.000 1.474 144 M HN 0.171 nan 8.290 nan 0.000 0.415 145 A N 3.986 126.687 122.820 -0.198 0.000 2.376 145 A HA 0.580 4.901 4.320 0.001 0.000 0.298 145 A C -0.096 177.317 177.584 -0.285 0.000 1.271 145 A CA -0.496 51.421 52.037 -0.200 0.000 0.926 145 A CB -0.183 18.686 19.000 -0.219 0.000 1.141 145 A HN 0.736 nan 8.150 nan 0.000 0.539 146 V N 0.241 120.088 119.914 -0.112 0.000 3.001 146 V HA 0.725 4.846 4.120 0.001 0.000 0.314 146 V C -0.379 175.692 176.094 -0.037 0.000 1.099 146 V CA -0.902 61.357 62.300 -0.068 0.000 0.989 146 V CB 1.928 33.831 31.823 0.133 0.000 1.040 146 V HN 0.798 nan 8.190 nan 0.000 0.434 147 E N 1.627 121.803 120.200 -0.040 0.000 2.129 147 E HA 0.695 5.046 4.350 0.001 0.000 0.268 147 E C -0.662 175.908 176.600 -0.050 0.000 0.900 147 E CA -0.744 55.630 56.400 -0.043 0.000 0.755 147 E CB 1.701 31.366 29.700 -0.059 0.000 1.117 147 E HN 1.192 nan 8.360 nan 0.000 0.410 148 A N 5.108 127.899 122.820 -0.049 0.000 2.288 148 A HA 0.530 4.851 4.320 0.001 0.000 0.320 148 A C -0.653 176.874 177.584 -0.095 0.000 1.217 148 A CA -0.570 51.409 52.037 -0.096 0.000 0.840 148 A CB 0.805 19.760 19.000 -0.075 0.000 1.179 148 A HN 0.577 nan 8.150 nan 0.000 0.504 149 K N 2.610 122.920 120.400 -0.149 0.000 2.535 149 K HA 0.492 4.812 4.320 0.001 0.000 0.251 149 K C -1.809 174.712 176.600 -0.131 0.000 0.942 149 K CA -0.566 55.671 56.287 -0.084 0.000 0.798 149 K CB 1.069 33.547 32.500 -0.037 0.000 1.267 149 K HN 0.481 nan 8.250 nan 0.000 0.434 150 F N 3.930 123.864 119.950 -0.027 0.000 2.502 150 F HA 0.024 4.552 4.527 0.001 0.000 0.371 150 F C 1.464 177.247 175.800 -0.029 0.000 1.083 150 F CA 0.059 58.045 58.000 -0.022 0.000 1.174 150 F CB 1.054 40.050 39.000 -0.007 0.000 1.096 150 F HN 0.392 nan 8.300 nan 0.000 0.545 151 V N -0.113 119.856 119.914 0.091 0.000 3.661 151 V HA 0.296 4.417 4.120 0.001 0.000 0.271 151 V C 0.188 176.321 176.094 0.065 0.000 1.315 151 V CA 0.245 62.577 62.300 0.052 0.000 1.072 151 V CB -0.242 31.578 31.823 -0.004 0.000 0.830 151 V HN 0.715 nan 8.190 nan 0.000 0.443 152 Q N 0.609 120.472 119.800 0.106 0.000 2.284 152 Q HA 0.538 4.878 4.340 0.001 0.000 0.269 152 Q C -2.033 174.065 176.000 0.163 0.000 1.026 152 Q CA -0.332 55.530 55.803 0.098 0.000 0.831 152 Q CB 2.760 31.532 28.738 0.056 0.000 1.322 152 Q HN 0.426 nan 8.270 nan 0.000 0.419 153 D N 0.417 120.888 120.400 0.119 0.000 2.855 153 D HA 0.132 4.773 4.640 0.001 0.000 0.241 153 D C 0.774 177.121 176.300 0.078 0.000 1.277 153 D CA -0.274 53.797 54.000 0.120 0.000 0.918 153 D CB 1.856 42.700 40.800 0.072 0.000 1.462 153 D HN 0.554 nan 8.370 nan 0.000 0.559 154 T N 1.289 115.882 114.554 0.064 0.000 2.759 154 T HA -0.162 4.189 4.350 0.001 0.000 0.269 154 T C 2.034 176.745 174.700 0.020 0.000 1.042 154 T CA 0.785 62.903 62.100 0.030 0.000 1.140 154 T CB -0.272 68.601 68.868 0.007 0.000 0.864 154 T HN 0.463 nan 8.240 nan 0.000 0.455 155 L N -0.495 120.748 121.223 0.033 0.000 2.456 155 L HA 0.121 4.462 4.340 0.001 0.000 0.224 155 L C 2.461 179.405 176.870 0.123 0.000 1.148 155 L CA 0.844 55.702 54.840 0.030 0.000 0.825 155 L CB -0.252 41.810 42.059 0.005 0.000 0.937 155 L HN 0.165 nan 8.230 nan 0.000 0.450 156 K N -0.469 120.001 120.400 0.116 0.000 2.358 156 K HA 0.200 4.520 4.320 0.001 0.000 0.197 156 K C 1.065 177.701 176.600 0.059 0.000 1.025 156 K CA 0.649 56.997 56.287 0.101 0.000 1.104 156 K CB 0.658 33.200 32.500 0.070 0.000 0.855 156 K HN 0.183 nan 8.250 nan 0.000 0.531 157 G N 0.185 109.012 108.800 0.045 0.000 2.201 157 G HA2 -0.185 3.775 3.960 0.001 0.000 0.212 157 G HA3 -0.185 3.775 3.960 0.001 0.000 0.212 157 G C -0.539 174.376 174.900 0.026 0.000 0.994 157 G CA -0.148 44.971 45.100 0.030 0.000 0.644 157 G HN 0.272 nan 8.290 nan 0.000 0.508 158 D N 0.451 120.870 120.400 0.032 0.000 2.372 158 D HA 0.421 5.062 4.640 0.001 0.000 0.243 158 D C 1.644 177.958 176.300 0.023 0.000 1.121 158 D CA 0.514 54.532 54.000 0.029 0.000 0.898 158 D CB 0.995 41.819 40.800 0.039 0.000 1.202 158 D HN 0.201 nan 8.370 nan 0.000 0.428 159 G N 0.624 109.435 108.800 0.018 0.000 2.479 159 G HA2 0.012 3.972 3.960 0.001 0.000 0.220 159 G HA3 0.012 3.972 3.960 0.001 0.000 0.220 159 G C 0.645 175.552 174.900 0.013 0.000 1.115 159 G CA 1.219 46.326 45.100 0.013 0.000 0.757 159 G HN 0.442 nan 8.290 nan 0.000 0.560 160 V N -4.603 115.323 119.914 0.020 0.000 3.202 160 V HA 0.730 4.851 4.120 0.001 0.000 0.306 160 V C -0.773 175.349 176.094 0.046 0.000 1.283 160 V CA -0.995 61.318 62.300 0.023 0.000 1.065 160 V CB 1.592 33.421 31.823 0.010 0.000 1.079 160 V HN -0.159 nan 8.190 nan 0.000 0.448 161 T N 2.238 116.827 114.554 0.059 0.000 2.749 161 T HA 0.547 4.898 4.350 0.001 0.000 0.287 161 T C -0.611 174.131 174.700 0.070 0.000 0.970 161 T CA -0.031 62.141 62.100 0.119 0.000 0.980 161 T CB 0.663 69.638 68.868 0.178 0.000 0.924 161 T HN 0.913 nan 8.240 nan 0.000 0.456 162 E N 4.013 124.255 120.200 0.070 0.000 2.218 162 E HA 0.412 4.763 4.350 0.001 0.000 0.263 162 E C -1.066 175.451 176.600 -0.138 0.000 0.879 162 E CA -0.626 55.750 56.400 -0.040 0.000 0.762 162 E CB 0.991 30.671 29.700 -0.034 0.000 1.166 162 E HN 0.562 nan 8.360 nan 0.000 0.415 163 I N 4.684 125.090 120.570 -0.273 0.000 2.328 163 I HA 0.337 4.508 4.170 0.001 0.000 0.287 163 I C 0.336 176.251 176.117 -0.336 0.000 1.012 163 I CA -0.649 60.398 61.300 -0.423 0.000 1.195 163 I CB 1.239 38.917 38.000 -0.535 0.000 1.350 163 I HN 0.318 nan 8.210 nan 0.000 0.464 164 R N 7.356 127.684 120.500 -0.288 0.000 2.265 164 R HA 0.440 4.781 4.340 0.001 0.000 0.314 164 R C -0.859 175.228 176.300 -0.355 0.000 1.053 164 R CA -0.523 55.397 56.100 -0.300 0.000 0.931 164 R CB 0.757 30.945 30.300 -0.186 0.000 1.024 164 R HN 0.496 nan 8.270 nan 0.000 0.457 165 M N 4.771 124.022 119.600 -0.582 0.000 2.149 165 M HA 0.330 4.810 4.480 0.001 0.000 0.342 165 M C -0.424 175.771 176.300 -0.176 0.000 1.068 165 M CA -0.389 54.598 55.300 -0.521 0.000 0.991 165 M CB 1.387 33.279 32.600 -1.180 0.000 1.596 165 M HN 0.516 nan 8.290 nan 0.000 0.439 166 R N 2.534 123.038 120.500 0.007 0.000 2.439 166 R HA 0.418 4.759 4.340 0.001 0.000 0.310 166 R C -1.467 174.783 176.300 -0.083 0.000 0.955 166 R CA -0.497 55.617 56.100 0.023 0.000 0.853 166 R CB 1.372 31.650 30.300 -0.036 0.000 1.171 166 R HN 0.540 nan 8.270 nan 0.000 0.449 167 F N 7.077 126.694 119.950 -0.555 0.000 2.494 167 F HA 0.110 4.638 4.527 0.001 0.000 0.369 167 F C 0.609 176.222 175.800 -0.311 0.000 1.098 167 F CA -0.211 57.360 58.000 -0.714 0.000 1.154 167 F CB 0.549 38.809 39.000 -1.234 0.000 1.103 167 F HN 0.558 nan 8.300 nan 0.000 0.549 168 I N 5.072 125.243 120.570 -0.665 0.000 2.364 168 I HA 0.038 4.209 4.170 0.001 0.000 0.241 168 I C 0.746 176.551 176.117 -0.519 0.000 1.082 168 I CA 1.065 62.103 61.300 -0.438 0.000 1.401 168 I CB -0.875 36.944 38.000 -0.302 0.000 1.126 168 I HN 0.597 nan 8.210 nan 0.000 0.429 169 R N 0.372 120.385 120.500 -0.813 0.000 2.728 169 R HA 0.410 4.751 4.340 0.001 0.000 0.274 169 R C -0.610 175.409 176.300 -0.468 0.000 1.032 169 R CA -0.867 54.933 56.100 -0.501 0.000 0.866 169 R CB 1.681 31.854 30.300 -0.211 0.000 1.263 169 R HN -0.076 nan 8.270 nan 0.000 0.475 170 R N 2.244 122.708 120.500 -0.060 0.000 2.234 170 R HA 0.312 4.653 4.340 0.001 0.000 0.324 170 R C -0.396 175.915 176.300 0.019 0.000 1.054 170 R CA -0.422 55.729 56.100 0.085 0.000 0.912 170 R CB 0.491 30.914 30.300 0.206 0.000 1.030 170 R HN 0.574 nan 8.270 nan 0.000 0.455 171 I N 4.488 125.067 120.570 0.014 0.000 2.533 171 I HA 0.003 4.174 4.170 0.001 0.000 0.284 171 I C 0.363 176.500 176.117 0.033 0.000 1.109 171 I CA -0.099 61.208 61.300 0.012 0.000 1.412 171 I CB 0.940 38.950 38.000 0.016 0.000 1.396 171 I HN 0.586 nan 8.210 nan 0.000 0.543 172 E N 4.855 125.069 120.200 0.023 0.000 2.436 172 E HA -0.004 4.347 4.350 0.001 0.000 0.262 172 E C -0.546 176.073 176.600 0.032 0.000 1.063 172 E CA -0.032 56.384 56.400 0.027 0.000 0.944 172 E CB 0.280 29.991 29.700 0.018 0.000 0.950 172 E HN 0.337 nan 8.360 nan 0.000 0.444 173 D N 1.640 122.060 120.400 0.033 0.000 2.400 173 D HA -0.108 4.533 4.640 0.001 0.000 0.238 173 D C 1.170 177.487 176.300 0.029 0.000 1.157 173 D CA 0.008 54.029 54.000 0.034 0.000 0.889 173 D CB 0.450 41.270 40.800 0.032 0.000 1.199 173 D HN 0.424 nan 8.370 nan 0.000 0.436 174 N N 1.760 120.478 118.700 0.030 0.000 2.037 174 N HA -0.174 4.567 4.740 0.001 0.000 0.196 174 N C 0.948 176.471 175.510 0.021 0.000 1.034 174 N CA 1.157 54.223 53.050 0.026 0.000 0.861 174 N CB 0.085 38.588 38.487 0.027 0.000 1.039 174 N HN 0.626 nan 8.380 nan 0.000 0.427 175 L N 0.000 121.235 121.223 0.020 0.000 2.949 175 L HA 0.000 4.341 4.340 0.001 0.000 0.249 175 L CA 0.000 54.850 54.840 0.017 0.000 0.813 175 L CB 0.000 42.068 42.059 0.015 0.000 0.961 175 L HN 0.000 nan 8.230 nan 0.000 0.502