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 3e1b_1_4 DATA FIRST_RESID 1 DATA SEQUENCE MQVILLDKVA NLGSLGDQVN VKAGYARNFL VPQGKAVPAT KKNIEFFEAR DATA SEQUENCE RAELEAKLAE VLAAANARAE KINALETVTI ASKAGDEGKL FGSIGTRDIA DATA SEQUENCE DAVTAAGVEV AKSEVRLPNG VLRTTGEHEV SFQVHSEVFA KVIVNVVAE VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.306 176.300 0.009 0.000 1.140 1 M CA 0.000 55.305 55.300 0.008 0.000 0.988 1 M CB 0.000 32.606 32.600 0.009 0.000 1.302 2 Q N 1.439 121.243 119.800 0.006 0.000 2.189 2 Q HA 0.195 4.535 4.340 0.000 0.000 0.223 2 Q C 0.860 176.858 176.000 -0.003 0.000 0.828 2 Q CA 0.000 55.808 55.803 0.007 0.000 0.967 2 Q CB 1.459 30.204 28.738 0.011 0.000 1.139 2 Q HN 0.467 nan 8.270 nan 0.000 0.497 3 V N 1.013 120.920 119.914 -0.010 0.000 1.979 3 V HA 0.022 4.143 4.120 0.000 0.000 0.232 3 V C 0.667 176.740 176.094 -0.034 0.000 1.697 3 V CA -0.171 62.112 62.300 -0.027 0.000 1.642 3 V CB -2.171 29.636 31.823 -0.027 0.000 1.572 3 V HN 0.203 nan 8.190 nan 0.000 0.492 4 I N 1.645 122.182 120.570 -0.053 0.000 2.813 4 I HA 0.201 4.371 4.170 0.000 0.000 0.287 4 I C 1.054 177.110 176.117 -0.103 0.000 1.196 4 I CA -0.067 61.190 61.300 -0.073 0.000 1.421 4 I CB 0.955 38.891 38.000 -0.107 0.000 1.365 4 I HN 0.437 nan 8.210 nan 0.000 0.591 5 L N 3.810 124.995 121.223 -0.064 0.000 3.406 5 L HA 0.319 4.659 4.340 0.000 0.000 0.309 5 L C 0.887 177.744 176.870 -0.023 0.000 1.159 5 L CA 0.107 54.921 54.840 -0.043 0.000 1.122 5 L CB -0.747 41.324 42.059 0.020 0.000 1.633 5 L HN 0.825 nan 8.230 nan 0.000 0.607 6 L N 0.475 121.692 121.223 -0.010 0.000 5.144 6 L HA -0.265 4.075 4.340 0.000 0.000 0.440 6 L C -0.572 176.318 176.870 0.034 0.000 1.049 6 L CA 1.855 56.705 54.840 0.017 0.000 1.070 6 L CB -1.897 40.170 42.059 0.013 0.000 1.866 6 L HN 0.367 nan 8.230 nan 0.000 0.743 7 D N 0.165 120.588 120.400 0.040 0.000 2.280 7 D HA 0.257 4.897 4.640 0.000 0.000 0.243 7 D C 0.928 177.243 176.300 0.024 0.000 1.129 7 D CA -0.214 53.810 54.000 0.039 0.000 0.848 7 D CB 0.807 41.638 40.800 0.051 0.000 1.107 7 D HN 0.124 nan 8.370 nan 0.000 0.471 8 K N 0.837 121.241 120.400 0.006 0.000 2.706 8 K HA 0.106 4.427 4.320 0.000 0.000 0.217 8 K C -0.330 176.243 176.600 -0.044 0.000 1.019 8 K CA 0.145 56.422 56.287 -0.017 0.000 1.181 8 K CB 0.226 32.719 32.500 -0.011 0.000 0.940 8 K HN 0.158 nan 8.250 nan 0.000 0.491 9 V N 1.311 121.193 119.914 -0.052 0.000 2.315 9 V HA 0.290 4.410 4.120 0.000 0.000 0.265 9 V C -0.359 175.643 176.094 -0.153 0.000 1.019 9 V CA -0.605 61.650 62.300 -0.074 0.000 0.824 9 V CB 1.086 32.892 31.823 -0.029 0.000 1.072 9 V HN 0.181 nan 8.190 nan 0.000 0.448 10 A N 3.056 125.713 122.820 -0.272 0.000 3.253 10 A HA 0.643 4.963 4.320 0.000 0.000 0.290 10 A C -0.141 177.272 177.584 -0.284 0.000 0.950 10 A CA -0.285 51.622 52.037 -0.216 0.000 0.986 10 A CB 0.107 19.005 19.000 -0.170 0.000 1.104 10 A HN 0.536 nan 8.150 nan 0.000 0.481 11 N N -0.674 117.829 118.700 -0.329 0.000 3.157 11 N HA 0.326 5.066 4.740 0.000 0.000 0.291 11 N C -0.447 174.989 175.510 -0.123 0.000 1.515 11 N CA -0.656 52.207 53.050 -0.312 0.000 0.807 11 N CB 1.298 39.350 38.487 -0.724 0.000 1.672 11 N HN 0.200 nan 8.380 nan 0.000 0.592 12 L N 1.274 122.475 121.223 -0.037 0.000 3.301 12 L HA 0.211 4.551 4.340 0.000 0.000 0.269 12 L C 0.652 177.545 176.870 0.039 0.000 1.240 12 L CA 0.311 55.158 54.840 0.011 0.000 1.038 12 L CB -1.058 41.018 42.059 0.029 0.000 1.406 12 L HN 0.480 nan 8.230 nan 0.000 0.409 13 G N -1.384 107.439 108.800 0.039 0.000 2.410 13 G HA2 0.494 4.454 3.960 0.000 0.000 0.330 13 G HA3 0.494 4.454 3.960 0.000 0.000 0.330 13 G C -0.794 174.121 174.900 0.025 0.000 1.142 13 G CA -0.273 44.852 45.100 0.042 0.000 0.902 13 G HN 0.072 nan 8.290 nan 0.000 0.491 14 S N 0.909 116.627 115.700 0.030 0.000 2.862 14 S HA 0.163 4.633 4.470 0.000 0.000 0.148 14 S C 0.703 175.330 174.600 0.045 0.000 0.829 14 S CA -0.333 57.885 58.200 0.030 0.000 0.991 14 S CB -1.033 62.179 63.200 0.021 0.000 1.607 14 S HN 1.090 nan 8.310 nan 0.000 0.474 15 L N 1.256 122.513 121.223 0.057 0.000 5.075 15 L HA -0.277 4.063 4.340 0.000 0.000 0.446 15 L C 1.181 178.127 176.870 0.127 0.000 1.069 15 L CA 1.426 56.318 54.840 0.088 0.000 0.993 15 L CB -1.479 40.623 42.059 0.072 0.000 1.846 15 L HN 0.748 nan 8.230 nan 0.000 0.798 16 G N -1.806 107.058 108.800 0.105 0.000 5.068 16 G HA2 0.160 4.120 3.960 0.000 0.000 0.218 16 G HA3 0.160 4.120 3.960 0.000 0.000 0.218 16 G C 0.253 175.210 174.900 0.094 0.000 0.891 16 G CA 0.282 45.459 45.100 0.128 0.000 0.776 16 G HN 0.244 nan 8.290 nan 0.000 0.284 17 D N 1.288 121.726 120.400 0.063 0.000 2.392 17 D HA -0.130 4.510 4.640 0.000 0.000 0.228 17 D C 2.331 178.655 176.300 0.040 0.000 1.003 17 D CA 0.859 54.885 54.000 0.043 0.000 0.917 17 D CB 0.070 40.889 40.800 0.031 0.000 0.890 17 D HN 0.731 nan 8.370 nan 0.000 0.532 18 Q N 0.258 120.088 119.800 0.049 0.000 2.364 18 Q HA -0.059 4.281 4.340 0.000 0.000 0.209 18 Q C 0.653 176.673 176.000 0.034 0.000 0.977 18 Q CA 0.617 56.445 55.803 0.042 0.000 0.885 18 Q CB -0.165 28.608 28.738 0.058 0.000 0.941 18 Q HN 0.017 nan 8.270 nan 0.000 0.464 19 V N 3.411 123.344 119.914 0.033 0.000 2.381 19 V HA -0.015 4.105 4.120 0.000 0.000 0.257 19 V C 0.602 176.710 176.094 0.023 0.000 1.057 19 V CA 0.482 62.798 62.300 0.025 0.000 1.013 19 V CB -0.456 31.381 31.823 0.023 0.000 1.069 19 V HN 0.724 nan 8.190 nan 0.000 0.484 20 N N 2.219 120.931 118.700 0.021 0.000 2.965 20 N HA -0.187 4.553 4.740 0.000 0.000 0.232 20 N C 0.425 175.949 175.510 0.024 0.000 0.913 20 N CA 0.749 53.811 53.050 0.020 0.000 0.981 20 N CB -0.346 38.152 38.487 0.018 0.000 1.077 20 N HN 0.566 nan 8.380 nan 0.000 0.589 21 V N 2.156 122.086 119.914 0.026 0.000 2.717 21 V HA -0.139 3.981 4.120 0.000 0.000 0.302 21 V C 0.254 176.368 176.094 0.034 0.000 1.097 21 V CA 0.954 63.273 62.300 0.031 0.000 1.262 21 V CB 0.346 32.185 31.823 0.027 0.000 0.846 21 V HN 0.022 nan 8.190 nan 0.000 0.485 22 K N 6.217 126.646 120.400 0.048 0.000 2.164 22 K HA 0.613 4.933 4.320 0.000 0.000 0.258 22 K C 0.723 177.369 176.600 0.077 0.000 0.951 22 K CA 0.142 56.462 56.287 0.055 0.000 0.844 22 K CB 1.769 34.304 32.500 0.058 0.000 1.099 22 K HN 0.704 nan 8.250 nan 0.000 0.435 23 A N 2.593 125.446 122.820 0.056 0.000 1.819 23 A HA 0.080 4.400 4.320 0.000 0.000 0.215 23 A C 1.487 179.135 177.584 0.108 0.000 1.226 23 A CA 2.145 54.208 52.037 0.043 0.000 0.608 23 A CB -1.278 17.727 19.000 0.007 0.000 0.877 23 A HN 0.906 nan 8.150 nan 0.000 0.452 24 G N -0.571 108.289 108.800 0.101 0.000 2.704 24 G HA2 -0.531 3.429 3.960 0.000 0.000 0.344 24 G HA3 -0.531 3.429 3.960 0.000 0.000 0.344 24 G C 1.170 176.165 174.900 0.159 0.000 1.200 24 G CA 2.426 47.608 45.100 0.137 0.000 0.962 24 G HN 1.769 nan 8.290 nan 0.000 0.552 25 Y N 1.248 121.593 120.300 0.075 0.000 2.173 25 Y HA -0.010 4.540 4.550 0.000 0.000 0.282 25 Y C 2.973 178.964 175.900 0.151 0.000 1.192 25 Y CA 2.426 60.608 58.100 0.137 0.000 1.176 25 Y CB -1.042 37.463 38.460 0.075 0.000 0.969 25 Y HN 0.878 nan 8.280 nan 0.000 0.519 26 A N 2.163 124.600 122.820 -0.637 0.000 1.917 26 A HA -0.289 4.031 4.320 0.000 0.000 0.219 26 A C 2.357 179.791 177.584 -0.250 0.000 1.182 26 A CA 2.385 54.062 52.037 -0.600 0.000 0.633 26 A CB -0.920 17.862 19.000 -0.364 0.000 0.819 26 A HN 0.758 nan 8.150 nan 0.000 0.448 27 R N -1.314 119.112 120.500 -0.123 0.000 2.313 27 R HA 0.110 4.450 4.340 0.000 0.000 0.199 27 R C 1.049 177.307 176.300 -0.069 0.000 0.958 27 R CA 1.464 57.519 56.100 -0.075 0.000 1.047 27 R CB -0.335 29.939 30.300 -0.043 0.000 0.955 27 R HN 0.439 nan 8.270 nan 0.000 0.481 28 N N -1.416 117.245 118.700 -0.064 0.000 2.145 28 N HA 0.145 4.885 4.740 0.000 0.000 0.219 28 N C -0.324 175.039 175.510 -0.246 0.000 1.266 28 N CA -0.030 52.943 53.050 -0.128 0.000 0.902 28 N CB 0.547 38.977 38.487 -0.095 0.000 1.078 28 N HN 0.137 nan 8.380 nan 0.000 0.513 29 F N -0.965 118.927 119.950 -0.097 0.000 2.817 29 F HA 0.436 4.963 4.527 0.000 0.000 0.333 29 F C 0.816 176.539 175.800 -0.128 0.000 1.085 29 F CA -0.144 57.814 58.000 -0.071 0.000 1.170 29 F CB 0.864 39.888 39.000 0.040 0.000 1.066 29 F HN -0.003 nan 8.300 nan 0.000 0.564 30 L N -2.071 119.121 121.223 -0.052 0.000 3.857 30 L HA 0.329 4.669 4.340 0.000 0.000 0.369 30 L C 1.358 178.174 176.870 -0.090 0.000 1.105 30 L CA 0.579 55.367 54.840 -0.087 0.000 1.360 30 L CB -0.295 41.634 42.059 -0.216 0.000 1.813 30 L HN -0.166 nan 8.230 nan 0.000 0.630 31 V N 1.846 121.699 119.914 -0.101 0.000 2.343 31 V HA 0.010 4.130 4.120 0.000 0.000 0.247 31 V C -1.277 174.784 176.094 -0.054 0.000 1.051 31 V CA 1.140 63.395 62.300 -0.076 0.000 1.036 31 V CB -0.922 30.856 31.823 -0.075 0.000 0.654 31 V HN 0.403 nan 8.190 nan 0.000 0.451 32 P HA 0.121 nan 4.420 nan 0.000 0.275 32 P C 0.204 177.486 177.300 -0.030 0.000 1.227 32 P CA 0.206 63.282 63.100 -0.040 0.000 0.781 32 P CB 1.250 32.924 31.700 -0.043 0.000 0.906 33 Q N -0.003 119.782 119.800 -0.024 0.000 2.306 33 Q HA -0.182 4.158 4.340 0.000 0.000 0.149 33 Q C 0.724 176.718 176.000 -0.010 0.000 0.719 33 Q CA 1.486 57.280 55.803 -0.015 0.000 1.328 33 Q CB -1.736 26.999 28.738 -0.005 0.000 1.281 33 Q HN 0.797 nan 8.270 nan 0.000 0.978 34 G N 0.503 109.293 108.800 -0.018 0.000 2.634 34 G HA2 0.244 4.204 3.960 0.000 0.000 0.255 34 G HA3 0.244 4.204 3.960 0.000 0.000 0.255 34 G C 0.483 175.369 174.900 -0.023 0.000 1.205 34 G CA 0.197 45.285 45.100 -0.020 0.000 0.884 34 G HN 0.400 nan 8.290 nan 0.000 0.549 35 K N 0.044 120.429 120.400 -0.026 0.000 2.074 35 K HA 0.283 4.603 4.320 0.000 0.000 0.214 35 K C 2.237 178.800 176.600 -0.060 0.000 1.029 35 K CA 0.650 56.919 56.287 -0.031 0.000 0.966 35 K CB -0.448 32.037 32.500 -0.025 0.000 0.945 35 K HN 0.339 nan 8.250 nan 0.000 0.453 36 A N 1.662 124.407 122.820 -0.125 0.000 2.206 36 A HA 0.026 4.346 4.320 0.000 0.000 0.211 36 A C 2.294 179.811 177.584 -0.112 0.000 1.158 36 A CA 0.910 52.846 52.037 -0.168 0.000 0.761 36 A CB -0.855 17.898 19.000 -0.411 0.000 0.801 36 A HN 0.393 nan 8.150 nan 0.000 0.473 37 V N -2.872 116.988 119.914 -0.090 0.000 2.828 37 V HA -0.038 4.082 4.120 0.000 0.000 0.260 37 V C -1.713 174.350 176.094 -0.052 0.000 1.101 37 V CA 0.012 62.269 62.300 -0.072 0.000 1.123 37 V CB -2.000 29.773 31.823 -0.083 0.000 0.704 37 V HN 0.271 nan 8.190 nan 0.000 0.493 38 P HA 0.127 nan 4.420 nan 0.000 0.261 38 P C 0.976 178.267 177.300 -0.015 0.000 1.183 38 P CA 1.241 64.328 63.100 -0.022 0.000 0.761 38 P CB 0.851 32.546 31.700 -0.007 0.000 0.785 39 A N 3.184 125.994 122.820 -0.016 0.000 2.076 39 A HA -0.111 4.209 4.320 0.000 0.000 0.220 39 A C 1.360 178.945 177.584 0.001 0.000 1.160 39 A CA 1.302 53.333 52.037 -0.010 0.000 0.653 39 A CB -0.991 18.001 19.000 -0.013 0.000 0.801 39 A HN 0.512 nan 8.150 nan 0.000 0.455 40 T N 0.181 114.740 114.554 0.007 0.000 2.751 40 T HA 0.160 4.510 4.350 0.000 0.000 0.290 40 T C 1.001 175.719 174.700 0.031 0.000 0.919 40 T CA -0.042 62.070 62.100 0.019 0.000 1.136 40 T CB 0.064 68.946 68.868 0.024 0.000 0.875 40 T HN 0.450 nan 8.240 nan 0.000 0.532 41 K N 3.330 123.746 120.400 0.027 0.000 2.281 41 K HA -0.050 4.270 4.320 0.000 0.000 0.203 41 K C 2.005 178.629 176.600 0.040 0.000 1.046 41 K CA 0.681 56.984 56.287 0.027 0.000 0.938 41 K CB 0.095 32.605 32.500 0.016 0.000 0.737 41 K HN 0.357 nan 8.250 nan 0.000 0.458 42 K N 1.397 121.834 120.400 0.061 0.000 2.515 42 K HA -0.107 4.213 4.320 0.000 0.000 0.196 42 K C 1.312 178.040 176.600 0.214 0.000 1.038 42 K CA 0.964 57.314 56.287 0.105 0.000 0.967 42 K CB -0.142 32.430 32.500 0.120 0.000 0.780 42 K HN 0.337 nan 8.250 nan 0.000 0.483 43 N N 0.451 119.258 118.700 0.178 0.000 2.240 43 N HA -0.105 4.635 4.740 0.000 0.000 0.187 43 N C 1.784 177.437 175.510 0.238 0.000 1.042 43 N CA 0.968 54.159 53.050 0.235 0.000 0.861 43 N CB -0.431 38.127 38.487 0.118 0.000 1.026 43 N HN 0.002 nan 8.380 nan 0.000 0.441 44 I N 0.458 121.107 120.570 0.132 0.000 2.530 44 I HA -0.209 3.961 4.170 0.000 0.000 0.257 44 I C 1.558 177.791 176.117 0.193 0.000 1.179 44 I CA 1.634 63.018 61.300 0.141 0.000 1.440 44 I CB -1.460 36.585 38.000 0.075 0.000 1.087 44 I HN 0.547 nan 8.210 nan 0.000 0.440 45 E N 1.206 121.441 120.200 0.058 0.000 2.204 45 E HA -0.174 4.176 4.350 0.000 0.000 0.194 45 E C 1.926 178.423 176.600 -0.171 0.000 0.989 45 E CA 1.068 57.410 56.400 -0.096 0.000 0.824 45 E CB -0.675 28.877 29.700 -0.246 0.000 0.756 45 E HN 0.509 nan 8.360 nan 0.000 0.477 46 F N 0.423 120.434 119.950 0.101 0.000 2.234 46 F HA 0.026 4.553 4.527 0.000 0.000 0.296 46 F C 2.077 177.957 175.800 0.134 0.000 1.089 46 F CA 0.701 58.756 58.000 0.091 0.000 1.343 46 F CB -0.232 38.816 39.000 0.081 0.000 1.040 46 F HN 0.016 nan 8.300 nan 0.000 0.498 47 F N 1.572 121.628 119.950 0.176 0.000 2.154 47 F HA -0.219 4.308 4.527 0.000 0.000 0.301 47 F C 2.257 178.093 175.800 0.060 0.000 1.087 47 F CA 1.584 59.645 58.000 0.102 0.000 1.274 47 F CB -0.371 38.677 39.000 0.079 0.000 1.009 47 F HN -0.133 nan 8.300 nan 0.000 0.485 48 E N 0.860 120.996 120.200 -0.106 0.000 2.110 48 E HA -0.197 4.153 4.350 0.000 0.000 0.193 48 E C 2.459 178.933 176.600 -0.210 0.000 0.988 48 E CA 1.182 57.426 56.400 -0.260 0.000 0.804 48 E CB -0.810 28.842 29.700 -0.080 0.000 0.745 48 E HN 0.551 nan 8.360 nan 0.000 0.458 49 A N 1.231 123.991 122.820 -0.100 0.000 1.877 49 A HA -0.155 4.165 4.320 0.000 0.000 0.216 49 A C 2.169 179.711 177.584 -0.070 0.000 1.186 49 A CA 1.420 53.421 52.037 -0.060 0.000 0.620 49 A CB -0.503 18.501 19.000 0.006 0.000 0.822 49 A HN 0.095 nan 8.150 nan 0.000 0.443 50 R N -0.875 119.593 120.500 -0.054 0.000 2.357 50 R HA -0.004 4.336 4.340 0.000 0.000 0.202 50 R C 1.967 178.169 176.300 -0.164 0.000 1.047 50 R CA 0.960 57.028 56.100 -0.054 0.000 1.034 50 R CB -0.148 30.179 30.300 0.045 0.000 0.875 50 R HN 0.561 nan 8.270 nan 0.000 0.473 51 R N -1.295 119.015 120.500 -0.316 0.000 2.250 51 R HA 0.158 4.498 4.340 0.000 0.000 0.194 51 R C 1.720 177.910 176.300 -0.184 0.000 0.927 51 R CA 0.711 56.619 56.100 -0.320 0.000 1.052 51 R CB 0.146 30.061 30.300 -0.642 0.000 1.055 51 R HN 0.160 nan 8.270 nan 0.000 0.537 52 A N 0.671 123.398 122.820 -0.155 0.000 2.194 52 A HA -0.213 4.107 4.320 0.000 0.000 0.220 52 A C 1.629 179.173 177.584 -0.066 0.000 1.162 52 A CA 1.932 53.910 52.037 -0.098 0.000 0.674 52 A CB -0.208 18.743 19.000 -0.082 0.000 0.789 52 A HN 0.588 nan 8.150 nan 0.000 0.470 53 E N -2.504 117.660 120.200 -0.061 0.000 2.684 53 E HA 0.129 4.479 4.350 0.000 0.000 0.204 53 E C 1.106 177.682 176.600 -0.040 0.000 0.900 53 E CA -0.168 56.206 56.400 -0.043 0.000 1.481 53 E CB -0.070 29.610 29.700 -0.033 0.000 1.468 53 E HN 0.248 nan 8.360 nan 0.000 0.778 54 L N 2.205 123.401 121.223 -0.045 0.000 2.456 54 L HA -0.012 4.329 4.340 0.000 0.000 0.224 54 L C 2.012 178.865 176.870 -0.028 0.000 1.148 54 L CA 1.342 56.163 54.840 -0.031 0.000 0.825 54 L CB -0.182 41.863 42.059 -0.024 0.000 0.937 54 L HN 0.247 nan 8.230 nan 0.000 0.450 55 E N -0.723 119.450 120.200 -0.044 0.000 2.150 55 E HA -0.205 4.145 4.350 0.000 0.000 0.193 55 E C 2.149 178.740 176.600 -0.015 0.000 0.985 55 E CA 1.017 57.400 56.400 -0.028 0.000 0.814 55 E CB 0.103 29.777 29.700 -0.043 0.000 0.752 55 E HN 0.531 nan 8.360 nan 0.000 0.466 56 A N 0.687 123.495 122.820 -0.019 0.000 1.911 56 A HA -0.028 4.292 4.320 0.000 0.000 0.212 56 A C 1.825 179.403 177.584 -0.009 0.000 1.189 56 A CA 0.447 52.477 52.037 -0.013 0.000 0.639 56 A CB -0.033 18.957 19.000 -0.016 0.000 0.839 56 A HN -0.017 nan 8.150 nan 0.000 0.449 57 K N 0.092 120.485 120.400 -0.011 0.000 2.360 57 K HA -0.114 4.206 4.320 0.000 0.000 0.201 57 K C 1.577 178.176 176.600 -0.001 0.000 1.046 57 K CA 0.697 56.980 56.287 -0.007 0.000 0.940 57 K CB -0.763 31.731 32.500 -0.010 0.000 0.748 57 K HN 0.429 nan 8.250 nan 0.000 0.465 58 L N 1.259 122.482 121.223 0.001 0.000 2.127 58 L HA -0.165 4.175 4.340 0.000 0.000 0.211 58 L C 2.106 178.979 176.870 0.005 0.000 1.089 58 L CA 1.721 56.566 54.840 0.007 0.000 0.757 58 L CB -0.826 41.241 42.059 0.013 0.000 0.899 58 L HN 0.184 nan 8.230 nan 0.000 0.434 59 A N -0.232 122.590 122.820 0.002 0.000 1.859 59 A HA -0.251 4.069 4.320 0.000 0.000 0.218 59 A C 2.192 179.777 177.584 0.001 0.000 1.209 59 A CA 2.570 54.608 52.037 0.001 0.000 0.639 59 A CB -0.514 18.485 19.000 -0.001 0.000 0.835 59 A HN 0.674 nan 8.150 nan 0.000 0.450 60 E N -2.167 118.033 120.200 0.000 0.000 2.564 60 E HA 0.062 4.412 4.350 0.000 0.000 0.203 60 E C 1.764 178.366 176.600 0.003 0.000 0.867 60 E CA 0.934 57.334 56.400 0.001 0.000 1.250 60 E CB -0.750 28.950 29.700 -0.001 0.000 1.215 60 E HN 0.209 nan 8.360 nan 0.000 0.566 61 V N 1.293 121.208 119.914 0.002 0.000 2.490 61 V HA -0.135 3.985 4.120 0.000 0.000 0.250 61 V C 2.174 178.274 176.094 0.009 0.000 1.061 61 V CA 1.970 64.272 62.300 0.003 0.000 1.064 61 V CB -0.271 31.551 31.823 -0.002 0.000 0.670 61 V HN 0.264 nan 8.190 nan 0.000 0.461 62 L N -1.594 119.634 121.223 0.009 0.000 2.993 62 L HA 0.546 4.886 4.340 0.000 0.000 0.264 62 L C 1.988 178.865 176.870 0.012 0.000 1.154 62 L CA 1.201 56.049 54.840 0.014 0.000 0.972 62 L CB -0.222 41.843 42.059 0.011 0.000 1.373 62 L HN 0.083 nan 8.230 nan 0.000 0.564 63 A N 0.913 123.737 122.820 0.007 0.000 1.891 63 A HA -0.346 3.974 4.320 0.000 0.000 0.221 63 A C 2.364 179.947 177.584 -0.001 0.000 1.394 63 A CA 3.069 55.108 52.037 0.004 0.000 0.730 63 A CB -1.449 17.551 19.000 0.000 0.000 0.845 63 A HN 0.573 nan 8.150 nan 0.000 0.471 64 A N -1.283 121.533 122.820 -0.005 0.000 1.969 64 A HA 0.255 4.575 4.320 0.000 0.000 0.218 64 A C 2.485 180.057 177.584 -0.020 0.000 1.169 64 A CA 2.122 54.149 52.037 -0.017 0.000 0.635 64 A CB -0.974 18.014 19.000 -0.021 0.000 0.810 64 A HN 1.317 nan 8.150 nan 0.000 0.445 65 A N 0.319 123.137 122.820 -0.003 0.000 1.898 65 A HA -0.198 4.122 4.320 0.000 0.000 0.216 65 A C 2.092 179.675 177.584 -0.003 0.000 1.181 65 A CA 1.639 53.677 52.037 0.001 0.000 0.620 65 A CB -0.691 18.338 19.000 0.049 0.000 0.819 65 A HN 0.651 nan 8.150 nan 0.000 0.442 66 N N 0.491 119.196 118.700 0.008 0.000 2.084 66 N HA -0.146 4.594 4.740 0.000 0.000 0.190 66 N C 1.893 177.407 175.510 0.008 0.000 1.030 66 N CA 1.503 54.562 53.050 0.014 0.000 0.849 66 N CB -0.228 38.272 38.487 0.022 0.000 1.012 66 N HN 0.347 nan 8.380 nan 0.000 0.423 67 A N 1.672 124.490 122.820 -0.003 0.000 2.070 67 A HA -0.065 4.255 4.320 0.000 0.000 0.220 67 A C 2.009 179.572 177.584 -0.035 0.000 1.159 67 A CA 0.621 52.649 52.037 -0.014 0.000 0.656 67 A CB -0.317 18.671 19.000 -0.019 0.000 0.800 67 A HN 0.260 nan 8.150 nan 0.000 0.453 68 R N -0.312 120.159 120.500 -0.048 0.000 2.249 68 R HA -0.092 4.249 4.340 0.000 0.000 0.230 68 R C 1.857 178.143 176.300 -0.023 0.000 1.121 68 R CA 1.336 57.389 56.100 -0.078 0.000 0.997 68 R CB -0.841 29.414 30.300 -0.076 0.000 0.867 68 R HN 0.600 nan 8.270 nan 0.000 0.465 69 A N 0.318 123.148 122.820 0.017 0.000 1.983 69 A HA 0.074 4.394 4.320 0.000 0.000 0.207 69 A C 1.585 179.203 177.584 0.057 0.000 1.412 69 A CA -0.016 52.060 52.037 0.065 0.000 0.750 69 A CB 0.214 19.256 19.000 0.070 0.000 1.047 69 A HN 0.008 nan 8.150 nan 0.000 0.504 70 E N -0.367 119.857 120.200 0.040 0.000 2.489 70 E HA 0.057 4.407 4.350 0.000 0.000 0.193 70 E C 1.152 177.768 176.600 0.027 0.000 1.057 70 E CA 0.592 57.016 56.400 0.040 0.000 0.866 70 E CB 0.529 30.255 29.700 0.042 0.000 0.916 70 E HN 0.657 nan 8.360 nan 0.000 0.500 71 K N -0.198 120.210 120.400 0.013 0.000 2.544 71 K HA 0.228 4.548 4.320 0.000 0.000 0.213 71 K C 1.747 178.340 176.600 -0.011 0.000 1.392 71 K CA -0.055 56.232 56.287 0.000 0.000 0.980 71 K CB 0.651 33.146 32.500 -0.008 0.000 1.177 71 K HN -0.049 nan 8.250 nan 0.000 0.570 72 I N 3.070 123.627 120.570 -0.021 0.000 2.454 72 I HA -0.254 3.916 4.170 0.000 0.000 0.254 72 I C 1.175 177.297 176.117 0.009 0.000 1.156 72 I CA 1.292 62.567 61.300 -0.041 0.000 1.433 72 I CB -0.039 37.897 38.000 -0.108 0.000 1.082 72 I HN 0.264 nan 8.210 nan 0.000 0.432 73 N N 1.973 120.693 118.700 0.034 0.000 2.635 73 N HA -0.139 4.601 4.740 0.000 0.000 0.191 73 N C 1.411 176.939 175.510 0.030 0.000 1.155 73 N CA 1.128 54.205 53.050 0.045 0.000 0.927 73 N CB -0.782 37.734 38.487 0.047 0.000 0.976 73 N HN 0.351 nan 8.380 nan 0.000 0.448 74 A N 0.154 122.984 122.820 0.016 0.000 2.248 74 A HA 0.134 4.454 4.320 0.000 0.000 0.210 74 A C 0.789 178.381 177.584 0.012 0.000 1.174 74 A CA -0.046 51.997 52.037 0.010 0.000 0.750 74 A CB -0.552 18.449 19.000 0.002 0.000 0.780 74 A HN 0.328 nan 8.150 nan 0.000 0.478 75 L N 0.444 121.679 121.223 0.020 0.000 2.350 75 L HA 0.247 4.587 4.340 0.000 0.000 0.275 75 L C 0.091 176.976 176.870 0.025 0.000 1.099 75 L CA -0.731 54.124 54.840 0.024 0.000 0.808 75 L CB 0.817 42.897 42.059 0.036 0.000 1.149 75 L HN 0.239 nan 8.230 nan 0.000 0.442 76 E N 0.669 120.882 120.200 0.022 0.000 2.413 76 E HA 0.000 4.350 4.350 0.000 0.000 0.263 76 E C -0.002 176.615 176.600 0.029 0.000 1.015 76 E CA 0.035 56.448 56.400 0.022 0.000 0.916 76 E CB 0.207 29.917 29.700 0.017 0.000 0.947 76 E HN 0.438 nan 8.360 nan 0.000 0.440 77 T N 2.047 116.618 114.554 0.028 0.000 2.464 77 T HA -0.119 4.231 4.350 0.000 0.000 0.298 77 T C 0.005 174.727 174.700 0.037 0.000 1.224 77 T CA -0.126 61.993 62.100 0.032 0.000 3.942 77 T CB -1.165 67.720 68.868 0.027 0.000 0.545 77 T HN 0.210 nan 8.240 nan 0.000 0.197 78 V N 3.548 123.490 119.914 0.047 0.000 2.506 78 V HA 0.015 4.135 4.120 0.000 0.000 0.296 78 V C 1.179 177.304 176.094 0.052 0.000 1.004 78 V CA 0.434 62.767 62.300 0.055 0.000 1.150 78 V CB 0.073 31.943 31.823 0.078 0.000 0.911 78 V HN 0.647 nan 8.190 nan 0.000 0.476 79 T N 5.932 120.513 114.554 0.044 0.000 2.925 79 T HA 0.709 5.059 4.350 0.000 0.000 0.285 79 T C -0.532 174.192 174.700 0.041 0.000 1.021 79 T CA -0.284 61.840 62.100 0.040 0.000 1.042 79 T CB 1.562 70.449 68.868 0.031 0.000 1.037 79 T HN 0.498 nan 8.240 nan 0.000 0.481 80 I N 2.025 122.617 120.570 0.036 0.000 2.647 80 I HA 0.727 4.897 4.170 0.000 0.000 0.295 80 I C -0.537 175.595 176.117 0.026 0.000 1.078 80 I CA -0.796 60.524 61.300 0.033 0.000 1.048 80 I CB 1.541 39.561 38.000 0.034 0.000 1.239 80 I HN 0.714 nan 8.210 nan 0.000 0.421 81 A N 4.730 127.564 122.820 0.024 0.000 2.302 81 A HA 0.897 5.217 4.320 0.000 0.000 0.285 81 A C -0.357 177.242 177.584 0.024 0.000 1.105 81 A CA 0.406 52.457 52.037 0.023 0.000 0.816 81 A CB 0.340 19.352 19.000 0.021 0.000 1.067 81 A HN 1.144 nan 8.150 nan 0.000 0.489 82 S N 0.562 116.278 115.700 0.026 0.000 2.615 82 S HA 0.601 5.071 4.470 0.000 0.000 0.268 82 S C -1.254 173.372 174.600 0.043 0.000 1.146 82 S CA -1.036 57.186 58.200 0.036 0.000 0.818 82 S CB 0.969 64.189 63.200 0.034 0.000 1.111 82 S HN 0.684 nan 8.310 nan 0.000 0.465 83 K N 0.301 120.743 120.400 0.069 0.000 2.156 83 K HA 0.794 5.114 4.320 0.000 0.000 0.254 83 K C -0.239 176.433 176.600 0.119 0.000 0.950 83 K CA -0.717 55.615 56.287 0.074 0.000 0.849 83 K CB 2.059 34.596 32.500 0.062 0.000 1.100 83 K HN 0.846 nan 8.250 nan 0.000 0.434 84 A N 1.158 124.034 122.820 0.094 0.000 2.264 84 A HA 0.871 5.191 4.320 0.000 0.000 0.304 84 A C 0.117 177.803 177.584 0.171 0.000 1.100 84 A CA 0.099 52.202 52.037 0.110 0.000 0.839 84 A CB 1.056 20.092 19.000 0.061 0.000 1.121 84 A HN 0.813 nan 8.150 nan 0.000 0.496 85 G N -1.048 107.855 108.800 0.171 0.000 2.336 85 G HA2 0.404 4.364 3.960 0.000 0.000 0.286 85 G HA3 0.404 4.364 3.960 0.000 0.000 0.286 85 G C -1.096 173.866 174.900 0.104 0.000 1.269 85 G CA 0.112 45.336 45.100 0.206 0.000 0.873 85 G HN 0.815 nan 8.290 nan 0.000 0.494 86 D N 1.205 121.652 120.400 0.079 0.000 2.706 86 D HA -0.219 4.421 4.640 0.000 0.000 0.230 86 D C 1.442 177.752 176.300 0.018 0.000 1.184 86 D CA 2.126 56.137 54.000 0.019 0.000 0.628 86 D CB -0.591 40.186 40.800 -0.038 0.000 1.019 86 D HN 1.248 nan 8.370 nan 0.000 0.415 87 E N -3.632 116.587 120.200 0.030 0.000 3.812 87 E HA -0.345 4.005 4.350 0.000 0.000 0.321 87 E C 0.976 177.587 176.600 0.018 0.000 0.674 87 E CA 2.063 58.476 56.400 0.022 0.000 1.113 87 E CB -1.566 28.142 29.700 0.014 0.000 1.602 87 E HN 0.631 nan 8.360 nan 0.000 0.440 88 G N 0.406 109.217 108.800 0.018 0.000 4.616 88 G HA2 0.026 3.986 3.960 0.000 0.000 0.214 88 G HA3 0.026 3.986 3.960 0.000 0.000 0.214 88 G C -0.007 174.899 174.900 0.010 0.000 0.653 88 G CA -0.020 45.088 45.100 0.014 0.000 0.816 88 G HN 0.183 nan 8.290 nan 0.000 0.601 89 K N 0.418 120.821 120.400 0.005 0.000 2.117 89 K HA 0.702 5.022 4.320 0.000 0.000 0.240 89 K C -0.114 176.493 176.600 0.011 0.000 1.031 89 K CA -0.538 55.743 56.287 -0.009 0.000 0.909 89 K CB 0.625 33.103 32.500 -0.037 0.000 1.097 89 K HN 0.022 nan 8.250 nan 0.000 0.492 90 L N 2.469 123.690 121.223 -0.004 0.000 2.312 90 L HA 0.206 4.546 4.340 0.000 0.000 0.281 90 L C 0.823 177.696 176.870 0.004 0.000 1.070 90 L CA -0.349 54.505 54.840 0.024 0.000 0.805 90 L CB 0.686 42.749 42.059 0.007 0.000 1.174 90 L HN 0.719 nan 8.230 nan 0.000 0.434 91 F N 1.381 121.324 119.950 -0.011 0.000 2.219 91 F HA 0.210 4.737 4.527 0.000 0.000 0.294 91 F C 1.507 177.301 175.800 -0.010 0.000 1.086 91 F CA 0.515 58.510 58.000 -0.009 0.000 1.330 91 F CB 0.133 39.129 39.000 -0.007 0.000 1.047 91 F HN 0.450 nan 8.300 nan 0.000 0.495 92 G N -0.736 108.162 108.800 0.163 0.000 2.525 92 G HA2 0.245 4.205 3.960 0.000 0.000 0.287 92 G HA3 0.245 4.205 3.960 0.000 0.000 0.287 92 G C -0.490 174.409 174.900 -0.003 0.000 1.350 92 G CA -0.351 44.808 45.100 0.097 0.000 1.039 92 G HN 0.109 nan 8.290 nan 0.000 0.513 93 S N 0.306 116.009 115.700 0.004 0.000 4.087 93 S HA 0.189 4.659 4.470 0.000 0.000 0.213 93 S C -0.024 174.569 174.600 -0.010 0.000 1.415 93 S CA -0.301 57.889 58.200 -0.016 0.000 0.893 93 S CB -0.485 62.708 63.200 -0.012 0.000 1.529 93 S HN 0.326 nan 8.310 nan 0.000 0.457 94 I N 2.658 123.218 120.570 -0.016 0.000 2.494 94 I HA 0.349 4.519 4.170 0.000 0.000 0.289 94 I C 1.374 177.468 176.117 -0.038 0.000 1.106 94 I CA 0.662 61.950 61.300 -0.020 0.000 1.369 94 I CB -0.094 37.894 38.000 -0.019 0.000 1.410 94 I HN 0.658 nan 8.210 nan 0.000 0.523 95 G N 3.516 112.298 108.800 -0.031 0.000 2.901 95 G HA2 -0.240 3.720 3.960 0.000 0.000 0.194 95 G HA3 -0.240 3.720 3.960 0.000 0.000 0.194 95 G C 0.977 175.864 174.900 -0.022 0.000 1.020 95 G CA 0.076 45.153 45.100 -0.038 0.000 0.787 95 G HN 0.551 nan 8.290 nan 0.000 0.477 96 T N -1.636 112.909 114.554 -0.014 0.000 3.113 96 T HA 0.274 4.624 4.350 0.000 0.000 0.263 96 T C 1.719 176.420 174.700 0.002 0.000 1.143 96 T CA 1.604 63.700 62.100 -0.006 0.000 1.090 96 T CB 0.429 69.294 68.868 -0.004 0.000 0.922 96 T HN 0.433 nan 8.240 nan 0.000 0.521 97 R N -0.480 120.023 120.500 0.005 0.000 2.702 97 R HA 0.175 4.515 4.340 0.000 0.000 0.223 97 R C 0.938 177.248 176.300 0.016 0.000 0.953 97 R CA 0.425 56.533 56.100 0.014 0.000 1.068 97 R CB 0.345 30.656 30.300 0.020 0.000 1.600 97 R HN 0.271 nan 8.270 nan 0.000 0.602 98 D N 1.347 121.753 120.400 0.009 0.000 2.190 98 D HA -0.178 4.462 4.640 0.000 0.000 0.200 98 D C 1.493 177.801 176.300 0.013 0.000 0.992 98 D CA 1.159 55.167 54.000 0.013 0.000 0.854 98 D CB 0.105 40.907 40.800 0.002 0.000 0.936 98 D HN 0.190 nan 8.370 nan 0.000 0.462 99 I N 0.521 121.087 120.570 -0.007 0.000 2.423 99 I HA -0.190 3.980 4.170 0.000 0.000 0.254 99 I C 2.045 178.128 176.117 -0.058 0.000 1.151 99 I CA 1.098 62.374 61.300 -0.039 0.000 1.421 99 I CB -1.200 36.769 38.000 -0.052 0.000 1.079 99 I HN 0.021 nan 8.210 nan 0.000 0.431 100 A N -0.982 121.856 122.820 0.030 0.000 2.358 100 A HA 0.026 4.346 4.320 0.000 0.000 0.223 100 A C 1.932 179.611 177.584 0.158 0.000 1.218 100 A CA -0.029 52.106 52.037 0.162 0.000 0.942 100 A CB -0.138 18.968 19.000 0.176 0.000 1.005 100 A HN 0.271 nan 8.150 nan 0.000 0.514 101 D N 0.901 121.356 120.400 0.092 0.000 2.218 101 D HA -0.115 4.525 4.640 0.000 0.000 0.204 101 D C 1.983 178.336 176.300 0.087 0.000 0.976 101 D CA 1.144 55.189 54.000 0.075 0.000 0.853 101 D CB 0.098 40.926 40.800 0.048 0.000 0.939 101 D HN 0.372 nan 8.370 nan 0.000 0.481 102 A N 0.505 123.386 122.820 0.102 0.000 2.042 102 A HA -0.210 4.111 4.320 0.000 0.000 0.222 102 A C 2.333 179.994 177.584 0.129 0.000 1.167 102 A CA 2.338 54.441 52.037 0.110 0.000 0.649 102 A CB -0.467 18.602 19.000 0.115 0.000 0.809 102 A HN 0.337 nan 8.150 nan 0.000 0.457 103 V N -5.112 114.897 119.914 0.160 0.000 3.570 103 V HA 0.034 4.154 4.120 0.000 0.000 0.257 103 V C 1.878 177.999 176.094 0.046 0.000 1.272 103 V CA 1.355 63.716 62.300 0.101 0.000 1.079 103 V CB -1.010 30.862 31.823 0.081 0.000 0.829 103 V HN 0.285 nan 8.190 nan 0.000 0.454 104 T N 2.432 117.016 114.554 0.051 0.000 2.653 104 T HA -0.311 4.039 4.350 0.000 0.000 0.267 104 T C 1.962 176.673 174.700 0.018 0.000 1.037 104 T CA 2.864 64.982 62.100 0.028 0.000 1.159 104 T CB -0.668 68.222 68.868 0.037 0.000 0.859 104 T HN 0.877 nan 8.240 nan 0.000 0.449 105 A N 0.622 123.457 122.820 0.024 0.000 2.172 105 A HA 0.378 4.698 4.320 0.000 0.000 0.216 105 A C 2.193 179.784 177.584 0.012 0.000 1.154 105 A CA 1.310 53.358 52.037 0.018 0.000 0.701 105 A CB -0.499 18.515 19.000 0.022 0.000 0.789 105 A HN 0.538 nan 8.150 nan 0.000 0.465 106 A N -2.210 120.616 122.820 0.010 0.000 2.345 106 A HA 0.481 4.801 4.320 0.000 0.000 0.225 106 A C 1.637 179.215 177.584 -0.010 0.000 1.243 106 A CA 1.017 53.055 52.037 0.001 0.000 0.875 106 A CB -0.577 18.424 19.000 0.002 0.000 0.929 106 A HN 1.664 nan 8.150 nan 0.000 0.502 107 G N -0.645 108.149 108.800 -0.011 0.000 2.611 107 G HA2 -0.212 3.748 3.960 0.000 0.000 0.208 107 G HA3 -0.212 3.748 3.960 0.000 0.000 0.208 107 G C 0.624 175.507 174.900 -0.028 0.000 1.201 107 G CA 0.248 45.338 45.100 -0.017 0.000 0.739 107 G HN 1.671 nan 8.290 nan 0.000 0.528 108 V N 0.457 120.343 119.914 -0.047 0.000 2.814 108 V HA 0.415 4.535 4.120 0.000 0.000 0.307 108 V C 0.375 176.432 176.094 -0.060 0.000 1.089 108 V CA 0.312 62.569 62.300 -0.071 0.000 1.212 108 V CB 0.682 32.431 31.823 -0.124 0.000 0.912 108 V HN 0.500 nan 8.190 nan 0.000 0.497 109 E N 3.637 123.803 120.200 -0.056 0.000 2.104 109 E HA 0.454 4.804 4.350 0.000 0.000 0.278 109 E C 0.042 176.609 176.600 -0.055 0.000 1.127 109 E CA -0.332 56.043 56.400 -0.041 0.000 0.897 109 E CB 1.202 30.883 29.700 -0.032 0.000 1.043 109 E HN 0.847 nan 8.360 nan 0.000 0.410 110 V N -0.290 119.606 119.914 -0.030 0.000 3.158 110 V HA 0.970 5.090 4.120 0.000 0.000 0.315 110 V C -0.305 175.823 176.094 0.056 0.000 1.148 110 V CA -0.983 61.318 62.300 0.003 0.000 1.042 110 V CB 1.801 33.632 31.823 0.013 0.000 1.101 110 V HN 0.597 nan 8.190 nan 0.000 0.448 111 A N 0.149 123.026 122.820 0.095 0.000 2.594 111 A HA 0.681 5.001 4.320 0.000 0.000 0.291 111 A C 0.529 178.166 177.584 0.089 0.000 1.105 111 A CA -0.135 51.946 52.037 0.074 0.000 0.694 111 A CB 1.732 20.755 19.000 0.037 0.000 1.291 111 A HN 1.003 nan 8.150 nan 0.000 0.410 112 K N 0.228 120.662 120.400 0.057 0.000 2.063 112 K HA -0.098 4.222 4.320 0.000 0.000 0.208 112 K C 1.509 178.130 176.600 0.035 0.000 1.048 112 K CA 2.169 58.481 56.287 0.042 0.000 0.928 112 K CB -0.106 32.410 32.500 0.027 0.000 0.713 112 K HN 0.555 nan 8.250 nan 0.000 0.442 113 S N 0.467 116.188 115.700 0.034 0.000 2.461 113 S HA -0.070 4.400 4.470 0.000 0.000 0.228 113 S C 1.543 176.167 174.600 0.039 0.000 1.005 113 S CA 0.628 58.846 58.200 0.030 0.000 0.942 113 S CB 0.001 63.215 63.200 0.023 0.000 0.776 113 S HN 0.389 nan 8.310 nan 0.000 0.514 114 E N 1.378 121.612 120.200 0.056 0.000 2.106 114 E HA -0.096 4.254 4.350 0.000 0.000 0.192 114 E C 0.301 176.960 176.600 0.099 0.000 0.984 114 E CA 0.688 57.139 56.400 0.084 0.000 0.806 114 E CB 0.082 29.858 29.700 0.126 0.000 0.750 114 E HN 0.381 nan 8.360 nan 0.000 0.458 115 V N 1.390 121.328 119.914 0.040 0.000 2.390 115 V HA 0.142 4.262 4.120 0.000 0.000 0.260 115 V C 0.620 176.699 176.094 -0.025 0.000 1.043 115 V CA -0.035 62.207 62.300 -0.096 0.000 1.047 115 V CB 0.686 32.354 31.823 -0.257 0.000 1.066 115 V HN 0.111 nan 8.190 nan 0.000 0.481 116 R N 3.374 123.891 120.500 0.028 0.000 5.015 116 R HA 0.106 4.446 4.340 0.000 0.000 0.181 116 R C 0.090 176.408 176.300 0.030 0.000 2.160 116 R CA -0.369 55.776 56.100 0.074 0.000 1.752 116 R CB -0.345 30.068 30.300 0.189 0.000 1.324 116 R HN 0.810 nan 8.270 nan 0.000 0.820 117 L N 3.183 124.415 121.223 0.015 0.000 2.638 117 L HA 0.105 4.445 4.340 0.000 0.000 0.273 117 L C -1.273 175.612 176.870 0.025 0.000 1.147 117 L CA -0.631 54.225 54.840 0.027 0.000 0.941 117 L CB 1.042 43.110 42.059 0.015 0.000 1.251 117 L HN 0.222 nan 8.230 nan 0.000 0.479 118 P HA 0.067 nan 4.420 nan 0.000 0.230 118 P C -0.097 177.209 177.300 0.010 0.000 1.168 118 P CA 0.507 63.615 63.100 0.013 0.000 0.793 118 P CB 0.376 32.076 31.700 0.000 0.000 0.851 119 N N -1.198 117.510 118.700 0.013 0.000 2.972 119 N HA 0.381 5.121 4.740 0.000 0.000 0.262 119 N C -0.645 174.861 175.510 -0.006 0.000 1.478 119 N CA -0.394 52.658 53.050 0.003 0.000 0.841 119 N CB 1.432 39.921 38.487 0.003 0.000 1.512 119 N HN -0.118 nan 8.380 nan 0.000 0.548 120 G N -0.139 108.650 108.800 -0.018 0.000 2.527 120 G HA2 0.333 4.293 3.960 0.000 0.000 0.248 120 G HA3 0.333 4.293 3.960 0.000 0.000 0.248 120 G C -0.131 174.734 174.900 -0.058 0.000 1.231 120 G CA -0.302 44.778 45.100 -0.034 0.000 0.838 120 G HN 0.314 nan 8.290 nan 0.000 0.570 121 V N 2.899 122.763 119.914 -0.083 0.000 2.540 121 V HA -0.071 4.049 4.120 0.000 0.000 0.297 121 V C 1.826 177.846 176.094 -0.124 0.000 1.024 121 V CA 0.090 62.304 62.300 -0.142 0.000 1.105 121 V CB 0.704 32.445 31.823 -0.137 0.000 0.938 121 V HN 0.688 nan 8.190 nan 0.000 0.482 122 L N 3.670 124.803 121.223 -0.150 0.000 2.263 122 L HA -0.112 4.228 4.340 0.000 0.000 0.216 122 L C 1.732 178.552 176.870 -0.082 0.000 1.111 122 L CA 1.132 55.913 54.840 -0.098 0.000 0.773 122 L CB -0.534 41.471 42.059 -0.090 0.000 0.906 122 L HN 0.860 nan 8.230 nan 0.000 0.439 123 R N 0.287 120.727 120.500 -0.100 0.000 3.144 123 R HA -0.171 4.169 4.340 0.000 0.000 0.255 123 R C -0.569 175.699 176.300 -0.054 0.000 0.949 123 R CA 0.757 56.811 56.100 -0.077 0.000 0.649 123 R CB -1.402 28.855 30.300 -0.072 0.000 1.229 123 R HN 0.225 nan 8.270 nan 0.000 0.440 124 T N 0.266 114.790 114.554 -0.051 0.000 2.971 124 T HA 0.197 4.547 4.350 0.000 0.000 0.304 124 T C -0.572 174.121 174.700 -0.012 0.000 1.038 124 T CA 0.235 62.320 62.100 -0.026 0.000 1.007 124 T CB 1.697 70.552 68.868 -0.021 0.000 1.055 124 T HN 0.280 nan 8.240 nan 0.000 0.451 125 T N 3.321 117.876 114.554 0.002 0.000 2.792 125 T HA 0.508 4.858 4.350 0.000 0.000 0.286 125 T C 0.453 175.161 174.700 0.015 0.000 0.970 125 T CA 1.382 63.488 62.100 0.010 0.000 1.187 125 T CB -1.003 67.874 68.868 0.016 0.000 0.915 125 T HN 1.201 nan 8.240 nan 0.000 0.529 126 G N 3.568 112.381 108.800 0.021 0.000 2.350 126 G HA2 0.173 4.133 3.960 0.000 0.000 0.304 126 G HA3 0.173 4.133 3.960 0.000 0.000 0.304 126 G C -0.984 173.947 174.900 0.052 0.000 1.421 126 G CA -0.944 44.175 45.100 0.033 0.000 0.934 126 G HN 0.757 nan 8.290 nan 0.000 0.632 127 E N -0.409 119.823 120.200 0.054 0.000 2.502 127 E HA 0.284 4.634 4.350 0.000 0.000 0.261 127 E C -0.346 176.328 176.600 0.124 0.000 0.974 127 E CA 0.422 56.864 56.400 0.069 0.000 0.936 127 E CB 0.280 30.005 29.700 0.042 0.000 0.926 127 E HN 0.594 nan 8.360 nan 0.000 0.459 128 H N 1.986 121.053 119.070 -0.006 0.000 2.985 128 H HA 0.314 4.870 4.556 0.000 0.000 0.360 128 H C -1.441 173.876 175.328 -0.019 0.000 1.221 128 H CA -0.746 55.293 56.048 -0.016 0.000 1.121 128 H CB 1.615 31.364 29.762 -0.023 0.000 1.854 128 H HN 0.522 nan 8.280 nan 0.000 0.551 129 E N 2.167 121.991 120.200 -0.627 0.000 2.158 129 E HA 0.445 4.795 4.350 0.000 0.000 0.271 129 E C -1.234 175.204 176.600 -0.269 0.000 0.911 129 E CA -0.752 55.450 56.400 -0.329 0.000 0.767 129 E CB 1.123 30.664 29.700 -0.265 0.000 1.120 129 E HN 0.373 nan 8.360 nan 0.000 0.405 130 V N 4.124 123.948 119.914 -0.151 0.000 2.326 130 V HA 0.059 4.179 4.120 0.000 0.000 0.254 130 V C 0.044 176.006 176.094 -0.220 0.000 1.022 130 V CA -0.623 61.544 62.300 -0.222 0.000 1.074 130 V CB 0.256 31.907 31.823 -0.286 0.000 1.305 130 V HN 0.680 nan 8.190 nan 0.000 0.506 131 S N 1.433 117.081 115.700 -0.088 0.000 3.232 131 S HA 0.257 4.727 4.470 0.000 0.000 0.298 131 S C -0.052 174.601 174.600 0.088 0.000 1.159 131 S CA -0.282 57.962 58.200 0.074 0.000 1.240 131 S CB -1.099 62.200 63.200 0.164 0.000 1.584 131 S HN 0.380 nan 8.310 nan 0.000 0.558 132 F N 2.262 122.259 119.950 0.079 0.000 2.612 132 F HA 0.143 4.670 4.527 0.000 0.000 0.389 132 F C 1.187 176.994 175.800 0.011 0.000 1.055 132 F CA 0.109 58.133 58.000 0.039 0.000 1.232 132 F CB 0.241 39.252 39.000 0.018 0.000 1.044 132 F HN 0.608 nan 8.300 nan 0.000 0.560 133 Q N 2.513 122.388 119.800 0.125 0.000 2.695 133 Q HA 0.382 4.722 4.340 0.000 0.000 0.246 133 Q C -0.037 175.905 176.000 -0.095 0.000 0.961 133 Q CA -0.563 55.186 55.803 -0.091 0.000 0.708 133 Q CB 1.128 29.652 28.738 -0.356 0.000 1.282 133 Q HN 0.517 nan 8.270 nan 0.000 0.482 134 V N 2.642 122.485 119.914 -0.118 0.000 2.233 134 V HA -0.238 3.882 4.120 0.000 0.000 0.252 134 V C -0.201 175.638 176.094 -0.426 0.000 1.063 134 V CA 2.144 64.292 62.300 -0.253 0.000 1.032 134 V CB -0.222 31.446 31.823 -0.258 0.000 0.645 134 V HN 0.937 nan 8.190 nan 0.000 0.446 135 H N -1.619 117.392 119.070 -0.099 0.000 2.637 135 H HA 0.426 4.983 4.556 0.000 0.000 0.363 135 H C 0.837 176.035 175.328 -0.216 0.000 1.131 135 H CA -0.061 55.920 56.048 -0.112 0.000 1.183 135 H CB 1.851 31.567 29.762 -0.076 0.000 1.637 135 H HN 0.055 nan 8.280 nan 0.000 0.531 136 S N 1.338 116.990 115.700 -0.081 0.000 2.571 136 S HA -0.170 4.300 4.470 0.000 0.000 0.245 136 S C 1.871 176.298 174.600 -0.288 0.000 0.976 136 S CA 0.883 58.910 58.200 -0.288 0.000 0.954 136 S CB -0.094 63.094 63.200 -0.020 0.000 0.756 136 S HN 0.602 nan 8.310 nan 0.000 0.535 137 E N 0.904 121.021 120.200 -0.137 0.000 2.153 137 E HA -0.015 4.335 4.350 0.000 0.000 0.194 137 E C 0.336 176.889 176.600 -0.078 0.000 0.988 137 E CA 0.573 56.937 56.400 -0.059 0.000 0.811 137 E CB 0.194 29.881 29.700 -0.022 0.000 0.746 137 E HN 0.237 nan 8.360 nan 0.000 0.466 138 V N -0.441 119.345 119.914 -0.214 0.000 3.012 138 V HA 0.460 4.580 4.120 0.000 0.000 0.307 138 V C -1.760 174.141 176.094 -0.321 0.000 1.166 138 V CA -0.874 61.346 62.300 -0.133 0.000 0.974 138 V CB 1.369 33.182 31.823 -0.017 0.000 1.040 138 V HN 0.025 nan 8.190 nan 0.000 0.428 139 F N 3.900 123.886 119.950 0.060 0.000 2.518 139 F HA 0.723 5.250 4.527 0.000 0.000 0.323 139 F C 0.609 176.451 175.800 0.069 0.000 1.129 139 F CA -0.539 57.498 58.000 0.062 0.000 0.920 139 F CB 2.050 41.074 39.000 0.040 0.000 1.160 139 F HN 0.628 nan 8.300 nan 0.000 0.440 140 A N 3.725 126.697 122.820 0.254 0.000 2.541 140 A HA 0.152 4.472 4.320 0.000 0.000 0.293 140 A C 0.606 178.289 177.584 0.166 0.000 1.307 140 A CA -0.582 51.581 52.037 0.211 0.000 0.978 140 A CB -0.649 18.528 19.000 0.295 0.000 1.111 140 A HN 0.762 nan 8.150 nan 0.000 0.535 141 K N 2.211 122.686 120.400 0.124 0.000 2.307 141 K HA 0.281 4.601 4.320 0.000 0.000 0.219 141 K C -0.467 176.174 176.600 0.067 0.000 1.220 141 K CA -0.074 56.258 56.287 0.075 0.000 1.208 141 K CB -0.349 32.186 32.500 0.058 0.000 1.270 141 K HN 0.274 nan 8.250 nan 0.000 0.225 142 V N 3.070 123.028 119.914 0.073 0.000 3.102 142 V HA 0.597 4.717 4.120 0.000 0.000 0.312 142 V C -0.805 175.311 176.094 0.038 0.000 1.135 142 V CA -1.218 61.127 62.300 0.075 0.000 1.022 142 V CB 2.040 33.947 31.823 0.140 0.000 1.056 142 V HN 0.610 nan 8.190 nan 0.000 0.436 143 I N 1.768 122.362 120.570 0.040 0.000 2.910 143 I HA 0.843 5.013 4.170 0.000 0.000 0.310 143 I C -1.042 175.103 176.117 0.045 0.000 1.043 143 I CA -0.849 60.462 61.300 0.019 0.000 1.053 143 I CB 1.941 39.951 38.000 0.017 0.000 1.242 143 I HN 0.423 nan 8.210 nan 0.000 0.452 144 V N 2.455 122.397 119.914 0.046 0.000 2.769 144 V HA 0.495 4.615 4.120 0.000 0.000 0.312 144 V C -1.072 175.063 176.094 0.068 0.000 1.061 144 V CA -0.457 61.881 62.300 0.064 0.000 0.931 144 V CB 1.999 33.861 31.823 0.065 0.000 1.010 144 V HN 0.892 nan 8.190 nan 0.000 0.433 145 N N 4.139 122.873 118.700 0.056 0.000 2.626 145 N HA 0.351 5.091 4.740 0.000 0.000 0.242 145 N C -1.023 174.511 175.510 0.041 0.000 1.005 145 N CA -0.296 52.783 53.050 0.049 0.000 0.905 145 N CB 1.302 39.813 38.487 0.040 0.000 1.128 145 N HN 0.412 nan 8.380 nan 0.000 0.512 146 V N 3.466 123.403 119.914 0.038 0.000 2.421 146 V HA 0.179 4.299 4.120 0.000 0.000 0.271 146 V C 0.097 176.203 176.094 0.021 0.000 1.031 146 V CA -0.279 62.035 62.300 0.023 0.000 1.032 146 V CB 0.478 32.305 31.823 0.006 0.000 1.009 146 V HN 0.310 nan 8.190 nan 0.000 0.477 147 V N 4.797 124.724 119.914 0.022 0.000 2.487 147 V HA 0.799 4.919 4.120 0.000 0.000 0.298 147 V C 0.333 176.439 176.094 0.021 0.000 1.028 147 V CA -0.512 61.801 62.300 0.021 0.000 0.860 147 V CB 1.699 33.535 31.823 0.021 0.000 0.991 147 V HN 0.941 nan 8.190 nan 0.000 0.427 148 A N 4.312 127.145 122.820 0.022 0.000 2.325 148 A HA 0.974 5.294 4.320 0.000 0.000 0.333 148 A C -0.347 177.249 177.584 0.021 0.000 1.155 148 A CA -0.504 51.548 52.037 0.025 0.000 0.814 148 A CB 1.377 20.395 19.000 0.030 0.000 1.206 148 A HN 0.998 nan 8.150 nan 0.000 0.482 149 E N 0.000 120.212 120.200 0.019 0.000 2.725 149 E HA 0.000 4.350 4.350 0.000 0.000 0.291 149 E CA 0.000 56.406 56.400 0.010 0.000 0.976 149 E CB 0.000 29.703 29.700 0.005 0.000 0.812 149 E HN 0.000 nan 8.360 nan 0.000 0.440