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 2zrt_1_F DATA FIRST_RESID 25 DATA SEQUENCE QSFLWNVFQR VDKDRSGVIS DTELQQALSN GTWTPFNPVT VRSIISMFDR DATA SEQUENCE ENKAGVNFSE FTGVWKYITD WQNVFRTYDR DNSGMIDKNE LKQALSGFGY DATA SEQUENCE RLSDQFHDIL IRKFDRQGRG QIAFDDFIQG CIVLQRLTDI FRRYDTDQDG DATA SEQUENCE WIQVSYEQYL SMVFS 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 25 Q HA 0.000 nan 4.340 nan 0.000 0.214 25 Q C 0.000 176.225 176.000 0.375 0.000 1.003 25 Q CA 0.000 55.951 55.803 0.247 0.000 1.022 25 Q CB 0.000 28.893 28.738 0.258 0.000 1.108 26 S N 0.001 115.872 115.700 0.284 0.000 2.406 26 S HA -0.070 4.401 4.470 0.000 0.000 0.228 26 S C 1.523 176.287 174.600 0.273 0.000 1.020 26 S CA 0.873 59.236 58.200 0.270 0.000 0.965 26 S CB -0.423 62.866 63.200 0.148 0.000 0.798 26 S HN 0.407 nan 8.310 nan 0.000 0.488 27 F N 2.390 122.392 119.950 0.086 0.000 2.102 27 F HA 0.091 4.618 4.527 0.001 0.000 0.298 27 F C 1.718 177.564 175.800 0.076 0.000 1.105 27 F CA 1.076 59.097 58.000 0.035 0.000 1.239 27 F CB -0.488 38.471 39.000 -0.068 0.000 0.991 27 F HN 0.135 nan 8.300 nan 0.000 0.474 28 L N -1.443 119.886 121.223 0.176 0.000 2.191 28 L HA -0.200 4.140 4.340 0.000 0.000 0.212 28 L C 2.070 179.151 176.870 0.351 0.000 1.103 28 L CA 1.532 56.520 54.840 0.246 0.000 0.769 28 L CB -1.151 41.088 42.059 0.300 0.000 0.908 28 L HN 0.245 nan 8.230 nan 0.000 0.438 29 W N 0.476 121.847 121.300 0.118 0.000 2.352 29 W HA -0.205 4.455 4.660 0.000 0.000 0.322 29 W C 2.677 179.122 176.519 -0.124 0.000 1.208 29 W CA 1.337 58.556 57.345 -0.210 0.000 1.286 29 W CB -0.201 29.067 29.460 -0.319 0.000 1.167 29 W HN 0.133 nan 8.180 nan 0.000 0.469 30 N N -0.014 118.799 118.700 0.189 0.000 2.104 30 N HA -0.183 4.557 4.740 0.000 0.000 0.190 30 N C 1.586 177.081 175.510 -0.024 0.000 1.024 30 N CA 1.881 54.962 53.050 0.051 0.000 0.853 30 N CB -1.039 37.429 38.487 -0.033 0.000 1.008 30 N HN 0.026 nan 8.380 nan 0.000 0.424 31 V N 1.216 121.062 119.914 -0.113 0.000 2.392 31 V HA -0.234 3.886 4.120 0.000 0.000 0.249 31 V C 2.003 178.027 176.094 -0.117 0.000 1.059 31 V CA 1.356 63.585 62.300 -0.119 0.000 1.051 31 V CB -0.662 31.087 31.823 -0.123 0.000 0.658 31 V HN 0.172 nan 8.190 nan 0.000 0.455 32 F N 1.528 121.298 119.950 -0.299 0.000 2.031 32 F HA -0.253 4.275 4.527 0.001 0.000 0.295 32 F C 2.778 178.392 175.800 -0.309 0.000 1.133 32 F CA 2.343 60.017 58.000 -0.544 0.000 1.188 32 F CB -0.383 38.311 39.000 -0.510 0.000 0.974 32 F HN 0.272 nan 8.300 nan 0.000 0.473 33 Q N 0.149 119.993 119.800 0.074 0.000 2.297 33 Q HA -0.177 4.163 4.340 0.000 0.000 0.204 33 Q C 2.259 178.221 176.000 -0.063 0.000 0.962 33 Q CA 1.109 56.931 55.803 0.031 0.000 0.879 33 Q CB -0.691 28.146 28.738 0.166 0.000 0.947 33 Q HN 0.491 nan 8.270 nan 0.000 0.462 34 R N 0.876 121.331 120.500 -0.074 0.000 2.081 34 R HA -0.104 4.236 4.340 0.000 0.000 0.235 34 R C 2.065 178.298 176.300 -0.113 0.000 1.131 34 R CA 1.546 57.600 56.100 -0.077 0.000 0.960 34 R CB -0.006 30.252 30.300 -0.071 0.000 0.856 34 R HN 0.187 nan 8.270 nan 0.000 0.436 35 V N 0.747 120.545 119.914 -0.194 0.000 2.488 35 V HA -0.117 4.004 4.120 0.000 0.000 0.246 35 V C 0.792 176.737 176.094 -0.248 0.000 1.046 35 V CA 1.088 63.258 62.300 -0.216 0.000 1.053 35 V CB -0.334 31.321 31.823 -0.280 0.000 0.679 35 V HN 0.297 nan 8.190 nan 0.000 0.458 36 D N 0.778 120.974 120.400 -0.340 0.000 2.383 36 D HA 0.041 4.681 4.640 0.000 0.000 0.245 36 D C 1.117 177.338 176.300 -0.132 0.000 1.263 36 D CA 0.068 53.903 54.000 -0.275 0.000 0.936 36 D CB 0.868 41.462 40.800 -0.344 0.000 1.053 36 D HN 0.168 nan 8.370 nan 0.000 0.507 37 K N 2.342 122.683 120.400 -0.098 0.000 2.044 37 K HA -0.057 4.263 4.320 0.000 0.000 0.204 37 K C 1.044 177.622 176.600 -0.037 0.000 1.049 37 K CA 0.545 56.799 56.287 -0.055 0.000 0.945 37 K CB 0.170 32.644 32.500 -0.043 0.000 0.724 37 K HN 0.481 nan 8.250 nan 0.000 0.440 38 D N 1.168 121.546 120.400 -0.037 0.000 2.403 38 D HA -0.080 4.560 4.640 0.000 0.000 0.227 38 D C 0.012 176.308 176.300 -0.007 0.000 0.995 38 D CA 0.262 54.251 54.000 -0.019 0.000 0.928 38 D CB 0.052 40.842 40.800 -0.017 0.000 0.887 38 D HN 0.133 nan 8.370 nan 0.000 0.529 39 R N -0.405 120.089 120.500 -0.009 0.000 3.502 39 R HA -0.192 4.149 4.340 0.000 0.000 0.266 39 R C 1.254 177.577 176.300 0.037 0.000 1.077 39 R CA 0.582 56.693 56.100 0.018 0.000 0.718 39 R CB -2.123 28.188 30.300 0.018 0.000 1.120 39 R HN 0.031 nan 8.270 nan 0.000 0.457 40 S N -1.354 114.366 115.700 0.034 0.000 2.486 40 S HA 0.147 4.617 4.470 0.000 0.000 0.220 40 S C 1.602 176.254 174.600 0.086 0.000 1.011 40 S CA 1.144 59.372 58.200 0.047 0.000 0.921 40 S CB 0.433 63.650 63.200 0.028 0.000 0.785 40 S HN 0.876 nan 8.310 nan 0.000 0.517 41 G N 0.269 109.156 108.800 0.144 0.000 2.175 41 G HA2 -0.225 3.735 3.960 0.000 0.000 0.244 41 G HA3 -0.225 3.735 3.960 0.000 0.000 0.244 41 G C 0.149 175.220 174.900 0.285 0.000 0.982 41 G CA 0.304 45.548 45.100 0.240 0.000 0.641 41 G HN 1.530 nan 8.290 nan 0.000 0.527 42 V N -1.388 118.626 119.914 0.166 0.000 2.531 42 V HA 0.781 4.902 4.120 0.000 0.000 0.301 42 V C 0.336 176.432 176.094 0.002 0.000 1.034 42 V CA -1.551 60.831 62.300 0.136 0.000 0.865 42 V CB 1.809 33.688 31.823 0.092 0.000 0.995 42 V HN 0.302 nan 8.190 nan 0.000 0.424 43 I N 4.339 124.876 120.570 -0.055 0.000 2.294 43 I HA 0.302 4.472 4.170 0.000 0.000 0.295 43 I C 0.945 177.045 176.117 -0.028 0.000 1.098 43 I CA 0.582 61.793 61.300 -0.149 0.000 1.277 43 I CB 1.042 38.882 38.000 -0.267 0.000 1.434 43 I HN 0.886 nan 8.210 nan 0.000 0.498 44 S N 3.791 119.475 115.700 -0.026 0.000 2.607 44 S HA 0.131 4.602 4.470 0.000 0.000 0.272 44 S C 1.165 175.767 174.600 0.004 0.000 1.166 44 S CA -0.483 57.719 58.200 0.003 0.000 1.021 44 S CB 0.736 63.938 63.200 0.004 0.000 1.113 44 S HN 0.638 nan 8.310 nan 0.000 0.531 45 D N 1.180 121.588 120.400 0.013 0.000 2.108 45 D HA -0.143 4.497 4.640 0.000 0.000 0.190 45 D C 2.105 178.410 176.300 0.008 0.000 0.995 45 D CA 2.248 56.259 54.000 0.017 0.000 0.834 45 D CB -1.616 39.197 40.800 0.022 0.000 0.967 45 D HN 0.748 nan 8.370 nan 0.000 0.446 46 T N -0.896 113.661 114.554 0.005 0.000 2.881 46 T HA -0.131 4.220 4.350 0.000 0.000 0.270 46 T C 1.721 176.412 174.700 -0.014 0.000 1.068 46 T CA 1.103 63.205 62.100 0.002 0.000 1.131 46 T CB -0.283 68.587 68.868 0.003 0.000 0.871 46 T HN 0.232 nan 8.240 nan 0.000 0.479 47 E N 0.582 120.764 120.200 -0.030 0.000 2.072 47 E HA -0.027 4.323 4.350 0.000 0.000 0.191 47 E C 2.089 178.652 176.600 -0.062 0.000 0.985 47 E CA 1.026 57.390 56.400 -0.059 0.000 0.801 47 E CB -0.229 29.415 29.700 -0.093 0.000 0.750 47 E HN 0.377 nan 8.360 nan 0.000 0.452 48 L N 1.285 122.481 121.223 -0.044 0.000 2.095 48 L HA -0.126 4.214 4.340 0.000 0.000 0.204 48 L C 2.471 179.294 176.870 -0.077 0.000 1.080 48 L CA 1.598 56.412 54.840 -0.043 0.000 0.759 48 L CB -0.433 41.616 42.059 -0.017 0.000 0.914 48 L HN 0.034 nan 8.230 nan 0.000 0.439 49 Q N -0.196 119.571 119.800 -0.054 0.000 2.077 49 Q HA -0.306 4.034 4.340 0.000 0.000 0.206 49 Q C 2.029 178.019 176.000 -0.017 0.000 0.989 49 Q CA 2.587 58.368 55.803 -0.036 0.000 0.853 49 Q CB -0.276 28.484 28.738 0.037 0.000 0.907 49 Q HN 0.831 nan 8.270 nan 0.000 0.418 50 Q N -1.160 118.636 119.800 -0.006 0.000 2.291 50 Q HA -0.065 4.275 4.340 0.000 0.000 0.206 50 Q C 1.657 177.649 176.000 -0.012 0.000 0.976 50 Q CA 1.201 57.006 55.803 0.003 0.000 0.875 50 Q CB -0.196 28.542 28.738 0.000 0.000 0.927 50 Q HN 0.362 nan 8.270 nan 0.000 0.450 51 A N 1.106 123.906 122.820 -0.034 0.000 2.021 51 A HA 0.199 4.519 4.320 0.000 0.000 0.216 51 A C 1.011 178.569 177.584 -0.043 0.000 1.163 51 A CA 0.100 52.120 52.037 -0.028 0.000 0.676 51 A CB 0.068 19.059 19.000 -0.015 0.000 0.818 51 A HN 0.303 nan 8.150 nan 0.000 0.453 52 L N 0.672 121.826 121.223 -0.116 0.000 2.275 52 L HA 0.400 4.740 4.340 0.000 0.000 0.288 52 L C 0.018 176.920 176.870 0.054 0.000 1.046 52 L CA -0.366 54.349 54.840 -0.207 0.000 0.805 52 L CB 1.694 43.285 42.059 -0.780 0.000 1.193 52 L HN 0.148 nan 8.230 nan 0.000 0.426 53 S N 1.707 117.508 115.700 0.169 0.000 2.530 53 S HA 0.213 4.683 4.470 0.000 0.000 0.322 53 S C 0.672 175.455 174.600 0.305 0.000 1.085 53 S CA -0.912 57.411 58.200 0.205 0.000 1.096 53 S CB 0.745 63.952 63.200 0.012 0.000 0.988 53 S HN 0.719 nan 8.310 nan 0.000 0.466 54 N N 3.932 122.796 118.700 0.273 0.000 2.521 54 N HA 0.134 4.874 4.740 0.000 0.000 0.188 54 N C 1.095 176.589 175.510 -0.025 0.000 1.146 54 N CA 0.702 53.798 53.050 0.078 0.000 0.893 54 N CB -0.418 37.946 38.487 -0.204 0.000 0.975 54 N HN 0.992 nan 8.380 nan 0.000 0.451 55 G N -0.401 108.364 108.800 -0.058 0.000 2.246 55 G HA2 -0.265 3.695 3.960 0.000 0.000 0.273 55 G HA3 -0.265 3.695 3.960 0.000 0.000 0.273 55 G C 0.389 175.235 174.900 -0.090 0.000 1.055 55 G CA 0.827 45.854 45.100 -0.122 0.000 0.851 55 G HN 0.853 nan 8.290 nan 0.000 0.500 56 T N -5.282 109.233 114.554 -0.066 0.000 3.399 56 T HA 0.307 4.657 4.350 0.000 0.000 0.305 56 T C 1.071 175.887 174.700 0.193 0.000 0.983 56 T CA 0.528 62.665 62.100 0.062 0.000 0.967 56 T CB -0.482 68.423 68.868 0.061 0.000 1.186 56 T HN 1.275 nan 8.240 nan 0.000 0.504 57 W N 1.581 122.899 121.300 0.030 0.000 3.245 57 W HA -0.305 4.355 4.660 0.001 0.000 0.284 57 W C 0.560 177.096 176.519 0.029 0.000 1.073 57 W CA 1.102 58.465 57.345 0.030 0.000 0.611 57 W CB -2.337 27.137 29.460 0.024 0.000 2.100 57 W HN 0.666 nan 8.180 nan 0.000 1.474 58 T N -2.820 111.843 114.554 0.183 0.000 2.952 58 T HA 0.698 5.048 4.350 0.000 0.000 0.286 58 T C -1.915 172.840 174.700 0.093 0.000 1.024 58 T CA -2.043 60.130 62.100 0.123 0.000 1.029 58 T CB 2.155 71.071 68.868 0.080 0.000 1.094 58 T HN -0.342 nan 8.240 nan 0.000 0.515 59 P HA 0.240 nan 4.420 nan 0.000 0.269 59 P C -0.447 176.925 177.300 0.120 0.000 1.215 59 P CA -0.639 62.526 63.100 0.109 0.000 0.780 59 P CB 0.150 31.907 31.700 0.096 0.000 0.898 60 F N 1.746 121.703 119.950 0.012 0.000 2.595 60 F HA -0.029 4.498 4.527 0.000 0.000 0.359 60 F C 1.279 177.077 175.800 -0.002 0.000 1.147 60 F CA 0.060 58.062 58.000 0.003 0.000 1.341 60 F CB 0.124 39.129 39.000 0.007 0.000 1.104 60 F HN 0.295 nan 8.300 nan 0.000 0.603 61 N N 6.512 125.111 118.700 -0.167 0.000 2.365 61 N HA -0.005 4.735 4.740 0.000 0.000 0.265 61 N C -1.784 173.819 175.510 0.154 0.000 1.288 61 N CA -1.062 51.965 53.050 -0.037 0.000 0.869 61 N CB 0.719 39.106 38.487 -0.167 0.000 1.071 61 N HN 0.233 nan 8.380 nan 0.000 0.480 62 P HA -0.127 nan 4.420 nan 0.000 0.219 62 P C 1.140 178.494 177.300 0.091 0.000 1.150 62 P CA 0.799 63.962 63.100 0.105 0.000 0.814 62 P CB 0.165 31.904 31.700 0.066 0.000 0.787 63 V N 0.432 120.387 119.914 0.068 0.000 2.332 63 V HA -0.222 3.899 4.120 0.000 0.000 0.248 63 V C 2.572 178.705 176.094 0.064 0.000 1.055 63 V CA 2.603 64.936 62.300 0.055 0.000 1.038 63 V CB -2.223 29.628 31.823 0.046 0.000 0.651 63 V HN 0.172 nan 8.190 nan 0.000 0.450 64 T N 0.366 114.971 114.554 0.085 0.000 2.643 64 T HA -0.176 4.174 4.350 0.000 0.000 0.264 64 T C 2.022 176.799 174.700 0.128 0.000 1.045 64 T CA 1.784 63.948 62.100 0.107 0.000 1.155 64 T CB -0.425 68.552 68.868 0.182 0.000 0.863 64 T HN 0.263 nan 8.240 nan 0.000 0.420 65 V N 1.657 121.664 119.914 0.155 0.000 2.278 65 V HA -0.216 3.904 4.120 0.000 0.000 0.251 65 V C 2.801 178.935 176.094 0.068 0.000 1.062 65 V CA 1.695 64.044 62.300 0.082 0.000 1.038 65 V CB -0.563 31.300 31.823 0.067 0.000 0.646 65 V HN 0.293 nan 8.190 nan 0.000 0.447 66 R N -0.464 120.075 120.500 0.064 0.000 2.115 66 R HA -0.048 4.292 4.340 0.000 0.000 0.226 66 R C 2.567 178.892 176.300 0.042 0.000 1.100 66 R CA 1.581 57.709 56.100 0.048 0.000 0.980 66 R CB -0.603 29.721 30.300 0.039 0.000 0.875 66 R HN 0.534 nan 8.270 nan 0.000 0.445 67 S N 0.063 115.790 115.700 0.046 0.000 2.461 67 S HA 0.034 4.504 4.470 0.000 0.000 0.228 67 S C 1.708 176.327 174.600 0.032 0.000 1.005 67 S CA 0.257 58.475 58.200 0.030 0.000 0.942 67 S CB 0.082 63.299 63.200 0.028 0.000 0.776 67 S HN 0.107 nan 8.310 nan 0.000 0.514 68 I N 2.669 123.285 120.570 0.076 0.000 2.494 68 I HA 0.035 4.205 4.170 0.000 0.000 0.250 68 I C 2.244 178.452 176.117 0.152 0.000 1.112 68 I CA 0.496 61.870 61.300 0.122 0.000 1.438 68 I CB -1.291 36.836 38.000 0.212 0.000 1.111 68 I HN 0.447 nan 8.210 nan 0.000 0.431 69 I N 0.029 120.673 120.570 0.124 0.000 2.286 69 I HA -0.219 3.951 4.170 0.000 0.000 0.248 69 I C 2.530 178.706 176.117 0.099 0.000 1.115 69 I CA 1.779 63.160 61.300 0.135 0.000 1.392 69 I CB -1.011 37.045 38.000 0.094 0.000 1.065 69 I HN 0.166 nan 8.210 nan 0.000 0.418 70 S N 1.132 116.856 115.700 0.041 0.000 2.442 70 S HA -0.075 4.396 4.470 0.000 0.000 0.236 70 S C 1.972 176.528 174.600 -0.073 0.000 1.007 70 S CA 1.089 59.286 58.200 -0.005 0.000 0.965 70 S CB -0.582 62.611 63.200 -0.012 0.000 0.773 70 S HN 0.505 nan 8.310 nan 0.000 0.504 71 M N -0.525 118.989 119.600 -0.143 0.000 2.319 71 M HA 0.186 4.666 4.480 0.000 0.000 0.265 71 M C 0.818 176.740 176.300 -0.630 0.000 1.068 71 M CA 1.317 56.360 55.300 -0.430 0.000 1.118 71 M CB -0.126 32.076 32.600 -0.663 0.000 1.395 71 M HN 0.400 nan 8.290 nan 0.000 0.435 72 F N -1.544 118.353 119.950 -0.089 0.000 2.778 72 F HA 0.122 4.649 4.527 0.000 0.000 0.314 72 F C 0.615 176.402 175.800 -0.022 0.000 1.073 72 F CA -0.786 57.176 58.000 -0.063 0.000 1.218 72 F CB 0.255 39.217 39.000 -0.063 0.000 1.037 72 F HN -0.065 nan 8.300 nan 0.000 0.594 73 D N 1.365 121.851 120.400 0.142 0.000 2.367 73 D HA 0.064 4.704 4.640 0.000 0.000 0.255 73 D C 1.240 177.568 176.300 0.048 0.000 1.300 73 D CA 0.298 54.356 54.000 0.096 0.000 0.959 73 D CB 0.559 41.407 40.800 0.081 0.000 1.064 73 D HN 0.178 nan 8.370 nan 0.000 0.509 74 R N 2.721 123.250 120.500 0.049 0.000 2.052 74 R HA -0.043 4.297 4.340 0.000 0.000 0.226 74 R C 0.403 176.715 176.300 0.020 0.000 1.145 74 R CA 0.844 56.959 56.100 0.024 0.000 0.952 74 R CB -0.285 30.031 30.300 0.027 0.000 0.847 74 R HN 0.571 nan 8.270 nan 0.000 0.431 75 E N 2.646 122.864 120.200 0.029 0.000 1.932 75 E HA 0.037 4.388 4.350 0.000 0.000 0.275 75 E C -0.817 175.799 176.600 0.027 0.000 1.159 75 E CA -0.258 56.157 56.400 0.025 0.000 0.905 75 E CB 0.019 29.735 29.700 0.027 0.000 1.059 75 E HN 0.140 nan 8.360 nan 0.000 0.400 76 N N 3.907 122.618 118.700 0.018 0.000 2.160 76 N HA -0.191 4.549 4.740 0.000 0.000 0.283 76 N C 0.397 175.920 175.510 0.021 0.000 1.363 76 N CA 0.574 53.634 53.050 0.017 0.000 0.848 76 N CB 0.411 38.903 38.487 0.008 0.000 1.127 76 N HN 0.743 nan 8.380 nan 0.000 0.493 77 K N 2.722 123.138 120.400 0.027 0.000 2.601 77 K HA 0.174 4.495 4.320 0.000 0.000 0.214 77 K C 0.218 176.835 176.600 0.028 0.000 1.628 77 K CA 0.365 56.669 56.287 0.029 0.000 1.036 77 K CB 0.257 32.778 32.500 0.036 0.000 1.352 77 K HN 0.374 nan 8.250 nan 0.000 0.607 78 A N 0.796 123.635 122.820 0.031 0.000 3.002 78 A HA 0.052 4.372 4.320 0.000 0.000 0.272 78 A C 0.280 177.888 177.584 0.041 0.000 1.421 78 A CA 0.786 52.842 52.037 0.032 0.000 0.766 78 A CB -1.900 17.114 19.000 0.024 0.000 1.034 78 A HN 0.914 nan 8.150 nan 0.000 0.541 79 G N -1.867 106.966 108.800 0.056 0.000 2.673 79 G HA2 0.758 4.718 3.960 0.000 0.000 0.292 79 G HA3 0.758 4.718 3.960 0.000 0.000 0.292 79 G C -0.647 174.316 174.900 0.104 0.000 1.450 79 G CA 0.332 45.473 45.100 0.068 0.000 0.837 79 G HN 1.839 nan 8.290 nan 0.000 0.505 80 V N -0.295 119.700 119.914 0.136 0.000 2.417 80 V HA 0.712 4.833 4.120 0.000 0.000 0.291 80 V C -0.001 176.272 176.094 0.300 0.000 1.024 80 V CA -1.255 61.168 62.300 0.206 0.000 0.861 80 V CB 0.813 32.788 31.823 0.253 0.000 0.985 80 V HN 0.960 nan 8.190 nan 0.000 0.436 81 N N 3.123 121.973 118.700 0.251 0.000 2.379 81 N HA 0.271 5.012 4.740 0.000 0.000 0.260 81 N C 0.532 176.129 175.510 0.145 0.000 1.254 81 N CA -0.561 52.626 53.050 0.229 0.000 0.958 81 N CB 0.339 38.877 38.487 0.084 0.000 1.208 81 N HN 0.539 nan 8.380 nan 0.000 0.532 82 F N 0.647 120.268 119.950 -0.548 0.000 2.065 82 F HA -0.209 4.318 4.527 0.000 0.000 0.298 82 F C 2.122 177.779 175.800 -0.238 0.000 1.112 82 F CA 1.982 59.511 58.000 -0.785 0.000 1.212 82 F CB -0.887 37.350 39.000 -1.272 0.000 0.975 82 F HN 0.497 nan 8.300 nan 0.000 0.476 83 S N -0.029 115.489 115.700 -0.304 0.000 2.374 83 S HA -0.277 4.193 4.470 0.000 0.000 0.227 83 S C 1.782 176.276 174.600 -0.178 0.000 1.037 83 S CA 1.877 59.911 58.200 -0.276 0.000 1.024 83 S CB -0.522 62.619 63.200 -0.099 0.000 0.861 83 S HN 0.548 nan 8.310 nan 0.000 0.456 84 E N -0.186 119.988 120.200 -0.043 0.000 2.285 84 E HA 0.014 4.365 4.350 0.000 0.000 0.194 84 E C 1.564 178.159 176.600 -0.008 0.000 0.997 84 E CA 0.427 56.849 56.400 0.037 0.000 0.845 84 E CB -0.136 29.640 29.700 0.127 0.000 0.782 84 E HN 0.543 nan 8.360 nan 0.000 0.491 85 F N 1.292 121.173 119.950 -0.116 0.000 2.325 85 F HA -0.124 4.404 4.527 0.001 0.000 0.299 85 F C 1.960 177.661 175.800 -0.165 0.000 1.090 85 F CA 1.128 59.090 58.000 -0.064 0.000 1.392 85 F CB -0.153 38.969 39.000 0.203 0.000 1.053 85 F HN -0.111 nan 8.300 nan 0.000 0.521 86 T N -0.195 114.183 114.554 -0.294 0.000 2.665 86 T HA -0.205 4.145 4.350 0.000 0.000 0.268 86 T C 2.207 176.735 174.700 -0.287 0.000 1.035 86 T CA 1.653 63.567 62.100 -0.309 0.000 1.151 86 T CB -1.228 67.459 68.868 -0.300 0.000 0.862 86 T HN 0.455 nan 8.240 nan 0.000 0.438 87 G N 0.822 109.390 108.800 -0.387 0.000 2.402 87 G HA2 -0.149 3.811 3.960 0.000 0.000 0.216 87 G HA3 -0.149 3.811 3.960 0.000 0.000 0.216 87 G C 1.730 175.941 174.900 -1.150 0.000 1.162 87 G CA 0.811 45.517 45.100 -0.656 0.000 0.777 87 G HN 0.430 nan 8.290 nan 0.000 0.539 88 V N -0.356 118.866 119.914 -1.154 0.000 2.255 88 V HA -0.193 3.927 4.120 0.000 0.000 0.247 88 V C 2.268 178.108 176.094 -0.425 0.000 1.051 88 V CA 2.062 63.910 62.300 -0.753 0.000 1.018 88 V CB -0.670 30.887 31.823 -0.444 0.000 0.641 88 V HN 0.617 nan 8.190 nan 0.000 0.445 89 W N 1.054 121.917 121.300 -0.728 0.000 2.333 89 W HA -0.235 4.425 4.660 0.000 0.000 0.316 89 W C 2.710 179.104 176.519 -0.209 0.000 1.215 89 W CA 2.537 59.584 57.345 -0.497 0.000 1.278 89 W CB -0.209 28.928 29.460 -0.538 0.000 1.154 89 W HN 0.064 nan 8.180 nan 0.000 0.486 90 K N -0.770 119.701 120.400 0.118 0.000 2.009 90 K HA -0.322 3.999 4.320 0.000 0.000 0.210 90 K C 2.165 178.736 176.600 -0.049 0.000 1.049 90 K CA 1.992 58.319 56.287 0.068 0.000 0.929 90 K CB -1.223 31.357 32.500 0.132 0.000 0.714 90 K HN 0.292 nan 8.250 nan 0.000 0.440 91 Y N 1.502 121.730 120.300 -0.119 0.000 2.165 91 Y HA -0.256 4.295 4.550 0.000 0.000 0.286 91 Y C 2.039 177.992 175.900 0.087 0.000 1.155 91 Y CA 1.575 59.692 58.100 0.029 0.000 1.164 91 Y CB -0.092 38.477 38.460 0.182 0.000 0.978 91 Y HN 0.077 nan 8.280 nan 0.000 0.513 92 I N -0.607 119.977 120.570 0.023 0.000 2.202 92 I HA -0.263 3.907 4.170 0.000 0.000 0.242 92 I C 2.224 178.298 176.117 -0.071 0.000 1.091 92 I CA 1.850 63.162 61.300 0.020 0.000 1.368 92 I CB -1.683 36.268 38.000 -0.083 0.000 1.058 92 I HN 0.228 nan 8.210 nan 0.000 0.410 93 T N 0.715 115.035 114.554 -0.390 0.000 2.746 93 T HA -0.169 4.182 4.350 0.000 0.000 0.267 93 T C 1.572 176.153 174.700 -0.198 0.000 1.039 93 T CA 1.474 63.291 62.100 -0.471 0.000 1.142 93 T CB -0.228 68.075 68.868 -0.943 0.000 0.866 93 T HN 0.275 nan 8.240 nan 0.000 0.444 94 D N 0.010 120.310 120.400 -0.165 0.000 2.097 94 D HA -0.075 4.565 4.640 0.000 0.000 0.195 94 D C 1.819 178.100 176.300 -0.033 0.000 0.989 94 D CA 0.908 54.829 54.000 -0.131 0.000 0.827 94 D CB -0.329 40.346 40.800 -0.207 0.000 0.966 94 D HN 0.552 nan 8.370 nan 0.000 0.456 95 W N 1.054 122.342 121.300 -0.020 0.000 2.350 95 W HA -0.204 4.457 4.660 0.001 0.000 0.289 95 W C 2.664 179.455 176.519 0.454 0.000 1.215 95 W CA 0.551 58.002 57.345 0.177 0.000 1.236 95 W CB 0.019 29.508 29.460 0.048 0.000 1.130 95 W HN 0.027 nan 8.180 nan 0.000 0.541 96 Q N 0.704 120.796 119.800 0.486 0.000 2.119 96 Q HA -0.160 4.181 4.340 0.000 0.000 0.201 96 Q C 1.371 177.427 176.000 0.094 0.000 0.972 96 Q CA 2.095 57.927 55.803 0.047 0.000 0.847 96 Q CB -0.708 27.846 28.738 -0.307 0.000 0.903 96 Q HN 0.381 nan 8.270 nan 0.000 0.433 97 N N -0.915 117.830 118.700 0.076 0.000 2.142 97 N HA -0.114 4.627 4.740 0.000 0.000 0.186 97 N C 1.592 177.148 175.510 0.076 0.000 1.023 97 N CA 1.258 54.328 53.050 0.033 0.000 0.852 97 N CB 0.075 38.553 38.487 -0.014 0.000 0.998 97 N HN 0.061 nan 8.380 nan 0.000 0.424 98 V N 1.010 121.039 119.914 0.191 0.000 2.427 98 V HA -0.197 3.924 4.120 0.000 0.000 0.248 98 V C 1.830 178.101 176.094 0.296 0.000 1.051 98 V CA 1.307 63.760 62.300 0.255 0.000 1.048 98 V CB -0.706 31.396 31.823 0.466 0.000 0.666 98 V HN 0.268 nan 8.190 nan 0.000 0.456 99 F N 1.400 121.491 119.950 0.236 0.000 2.171 99 F HA -0.168 4.360 4.527 0.001 0.000 0.300 99 F C 2.534 178.291 175.800 -0.071 0.000 1.090 99 F CA 1.650 59.658 58.000 0.014 0.000 1.293 99 F CB -0.136 38.969 39.000 0.175 0.000 1.013 99 F HN -0.012 nan 8.300 nan 0.000 0.486 100 R N -1.167 119.354 120.500 0.036 0.000 2.115 100 R HA -0.095 4.246 4.340 0.000 0.000 0.226 100 R C 2.282 178.462 176.300 -0.201 0.000 1.100 100 R CA 1.482 57.531 56.100 -0.086 0.000 0.980 100 R CB -0.868 29.420 30.300 -0.020 0.000 0.875 100 R HN 0.263 nan 8.270 nan 0.000 0.445 101 T N -0.663 113.739 114.554 -0.254 0.000 3.023 101 T HA -0.060 4.291 4.350 0.000 0.000 0.266 101 T C 1.004 175.360 174.700 -0.574 0.000 1.093 101 T CA 0.896 62.746 62.100 -0.418 0.000 1.129 101 T CB 0.025 68.594 68.868 -0.499 0.000 0.899 101 T HN 0.310 nan 8.240 nan 0.000 0.491 102 Y N 0.086 120.247 120.300 -0.231 0.000 2.467 102 Y HA 0.353 4.903 4.550 0.000 0.000 0.250 102 Y C 0.733 176.423 175.900 -0.350 0.000 1.155 102 Y CA -0.676 57.267 58.100 -0.263 0.000 1.249 102 Y CB 0.552 38.868 38.460 -0.239 0.000 1.146 102 Y HN 0.121 nan 8.280 nan 0.000 0.524 103 D N 0.805 121.001 120.400 -0.341 0.000 2.639 103 D HA 0.080 4.721 4.640 0.000 0.000 0.233 103 D C 1.177 177.360 176.300 -0.195 0.000 1.161 103 D CA 0.023 53.814 54.000 -0.348 0.000 1.003 103 D CB 0.236 40.717 40.800 -0.531 0.000 1.034 103 D HN 0.018 nan 8.370 nan 0.000 0.514 104 R N 1.182 121.601 120.500 -0.134 0.000 2.097 104 R HA -0.147 4.194 4.340 0.000 0.000 0.236 104 R C 1.311 177.564 176.300 -0.078 0.000 1.135 104 R CA 1.561 57.604 56.100 -0.096 0.000 0.934 104 R CB -0.767 29.495 30.300 -0.064 0.000 0.846 104 R HN 0.512 nan 8.270 nan 0.000 0.431 105 D N -0.084 120.276 120.400 -0.065 0.000 2.378 105 D HA -0.132 4.509 4.640 0.000 0.000 0.227 105 D C 0.118 176.394 176.300 -0.041 0.000 1.012 105 D CA 0.168 54.142 54.000 -0.044 0.000 0.905 105 D CB -0.586 40.195 40.800 -0.032 0.000 0.895 105 D HN 0.064 nan 8.370 nan 0.000 0.532 106 N N 0.069 118.734 118.700 -0.059 0.000 2.754 106 N HA -0.212 4.529 4.740 0.000 0.000 0.248 106 N C 0.503 176.005 175.510 -0.012 0.000 1.093 106 N CA 0.919 53.944 53.050 -0.042 0.000 0.699 106 N CB -1.692 36.776 38.487 -0.032 0.000 1.016 106 N HN 0.387 nan 8.380 nan 0.000 0.552 107 S N -1.616 114.078 115.700 -0.011 0.000 2.593 107 S HA 0.354 4.824 4.470 0.000 0.000 0.217 107 S C 1.603 176.235 174.600 0.053 0.000 0.966 107 S CA 1.215 59.426 58.200 0.018 0.000 0.914 107 S CB 0.312 63.520 63.200 0.012 0.000 0.776 107 S HN 1.240 nan 8.310 nan 0.000 0.523 108 G N 0.613 109.461 108.800 0.080 0.000 2.199 108 G HA2 -0.195 3.765 3.960 0.000 0.000 0.254 108 G HA3 -0.195 3.765 3.960 0.000 0.000 0.254 108 G C -0.014 175.045 174.900 0.264 0.000 0.982 108 G CA 0.588 45.782 45.100 0.156 0.000 0.632 108 G HN 0.477 nan 8.290 nan 0.000 0.529 109 M N -0.597 119.116 119.600 0.188 0.000 2.575 109 M HA 0.631 5.111 4.480 0.000 0.000 0.284 109 M C -0.687 175.623 176.300 0.016 0.000 1.253 109 M CA -1.040 54.392 55.300 0.221 0.000 0.861 109 M CB 1.753 34.436 32.600 0.138 0.000 1.733 109 M HN -0.014 nan 8.290 nan 0.000 0.462 110 I N 2.011 122.583 120.570 0.003 0.000 2.440 110 I HA 0.164 4.334 4.170 0.000 0.000 0.294 110 I C 0.071 176.185 176.117 -0.005 0.000 0.995 110 I CA 0.413 61.645 61.300 -0.113 0.000 1.306 110 I CB 0.987 38.887 38.000 -0.168 0.000 1.407 110 I HN 0.644 nan 8.210 nan 0.000 0.501 111 D N 4.158 124.543 120.400 -0.026 0.000 2.494 111 D HA 0.324 4.964 4.640 0.000 0.000 0.259 111 D C 0.840 177.141 176.300 0.001 0.000 1.109 111 D CA -0.618 53.383 54.000 0.003 0.000 1.040 111 D CB 0.786 41.583 40.800 -0.005 0.000 1.175 111 D HN 0.279 nan 8.370 nan 0.000 0.584 112 K N -0.268 120.140 120.400 0.013 0.000 1.987 112 K HA -0.206 4.115 4.320 0.000 0.000 0.216 112 K C 1.563 178.140 176.600 -0.039 0.000 1.051 112 K CA 2.040 58.333 56.287 0.010 0.000 0.942 112 K CB -0.466 32.056 32.500 0.037 0.000 0.722 112 K HN 0.454 nan 8.250 nan 0.000 0.444 113 N N 0.848 119.533 118.700 -0.024 0.000 2.132 113 N HA -0.201 4.540 4.740 0.000 0.000 0.191 113 N C 1.504 176.976 175.510 -0.064 0.000 1.015 113 N CA 1.824 54.852 53.050 -0.036 0.000 0.864 113 N CB -0.263 38.215 38.487 -0.016 0.000 1.006 113 N HN 0.433 nan 8.380 nan 0.000 0.430 114 E N -0.068 120.096 120.200 -0.060 0.000 2.046 114 E HA -0.072 4.278 4.350 0.000 0.000 0.190 114 E C 1.907 178.448 176.600 -0.099 0.000 0.982 114 E CA 0.436 56.796 56.400 -0.066 0.000 0.800 114 E CB -0.179 29.474 29.700 -0.078 0.000 0.756 114 E HN 0.173 nan 8.360 nan 0.000 0.449 115 L N 1.917 123.088 121.223 -0.087 0.000 2.042 115 L HA -0.234 4.106 4.340 0.000 0.000 0.210 115 L C 2.307 179.034 176.870 -0.237 0.000 1.076 115 L CA 1.856 56.656 54.840 -0.067 0.000 0.749 115 L CB -0.254 41.809 42.059 0.007 0.000 0.893 115 L HN -0.065 nan 8.230 nan 0.000 0.432 116 K N -0.896 119.272 120.400 -0.387 0.000 2.113 116 K HA -0.304 4.016 4.320 0.000 0.000 0.208 116 K C 2.241 178.698 176.600 -0.238 0.000 1.047 116 K CA 2.187 58.173 56.287 -0.501 0.000 0.928 116 K CB -0.220 32.090 32.500 -0.316 0.000 0.716 116 K HN 0.545 nan 8.250 nan 0.000 0.446 117 Q N -0.895 118.783 119.800 -0.203 0.000 2.245 117 Q HA -0.013 4.328 4.340 0.000 0.000 0.201 117 Q C 1.718 177.437 176.000 -0.469 0.000 0.955 117 Q CA 0.885 56.574 55.803 -0.191 0.000 0.870 117 Q CB 0.063 28.762 28.738 -0.066 0.000 0.945 117 Q HN 0.461 nan 8.270 nan 0.000 0.461 118 A N 0.471 122.895 122.820 -0.660 0.000 1.835 118 A HA -0.095 4.225 4.320 0.000 0.000 0.213 118 A C 1.926 179.115 177.584 -0.658 0.000 1.210 118 A CA 0.857 52.157 52.037 -1.229 0.000 0.605 118 A CB -0.764 17.885 19.000 -0.586 0.000 0.860 118 A HN 0.384 nan 8.150 nan 0.000 0.447 119 L N 0.826 121.975 121.223 -0.123 0.000 2.079 119 L HA -0.213 4.127 4.340 0.000 0.000 0.210 119 L C 2.970 179.888 176.870 0.079 0.000 1.081 119 L CA 1.739 56.703 54.840 0.207 0.000 0.752 119 L CB -0.695 41.539 42.059 0.292 0.000 0.896 119 L HN 0.635 nan 8.230 nan 0.000 0.433 120 S N 0.083 115.757 115.700 -0.044 0.000 2.371 120 S HA -0.077 4.394 4.470 0.000 0.000 0.224 120 S C 2.165 176.682 174.600 -0.138 0.000 1.029 120 S CA 0.762 58.933 58.200 -0.049 0.000 0.978 120 S CB -0.972 62.212 63.200 -0.027 0.000 0.833 120 S HN 0.386 nan 8.310 nan 0.000 0.466 121 G N 0.624 109.257 108.800 -0.278 0.000 2.475 121 G HA2 -0.131 3.830 3.960 0.000 0.000 0.220 121 G HA3 -0.131 3.830 3.960 0.000 0.000 0.220 121 G C 1.134 175.857 174.900 -0.295 0.000 1.125 121 G CA 0.955 45.874 45.100 -0.303 0.000 0.755 121 G HN 0.590 nan 8.290 nan 0.000 0.565 122 F N 0.114 119.955 119.950 -0.182 0.000 2.118 122 F HA 0.276 4.803 4.527 0.000 0.000 0.293 122 F C 2.294 177.886 175.800 -0.347 0.000 1.102 122 F CA 1.037 58.882 58.000 -0.258 0.000 1.247 122 F CB 0.292 39.066 39.000 -0.376 0.000 1.017 122 F HN 0.303 nan 8.300 nan 0.000 0.475 123 G N -1.949 106.702 108.800 -0.248 0.000 3.216 123 G HA2 -0.067 3.893 3.960 0.000 0.000 0.221 123 G HA3 -0.067 3.893 3.960 0.000 0.000 0.221 123 G C -0.812 173.990 174.900 -0.163 0.000 0.949 123 G CA -0.786 44.192 45.100 -0.203 0.000 0.952 123 G HN 0.048 nan 8.290 nan 0.000 0.657 124 Y N 1.391 121.728 120.300 0.061 0.000 2.308 124 Y HA 0.649 5.199 4.550 0.000 0.000 0.329 124 Y C 0.902 176.795 175.900 -0.011 0.000 1.111 124 Y CA -1.435 56.669 58.100 0.006 0.000 1.179 124 Y CB 0.844 39.305 38.460 0.002 0.000 1.201 124 Y HN -0.071 nan 8.280 nan 0.000 0.483 125 R N 3.805 124.368 120.500 0.105 0.000 3.171 125 R HA 0.284 4.624 4.340 0.000 0.000 0.241 125 R C -0.908 175.342 176.300 -0.083 0.000 1.421 125 R CA -0.328 55.779 56.100 0.012 0.000 1.444 125 R CB -0.238 30.051 30.300 -0.018 0.000 1.247 125 R HN 0.455 nan 8.270 nan 0.000 0.636 126 L N 0.690 121.881 121.223 -0.054 0.000 2.400 126 L HA 0.455 4.795 4.340 0.000 0.000 0.264 126 L C 1.114 177.821 176.870 -0.272 0.000 1.061 126 L CA -0.247 54.452 54.840 -0.237 0.000 0.799 126 L CB 1.514 43.418 42.059 -0.258 0.000 1.240 126 L HN 0.407 nan 8.230 nan 0.000 0.461 127 S N -1.170 114.309 115.700 -0.368 0.000 2.747 127 S HA 0.273 4.743 4.470 0.000 0.000 0.300 127 S C 0.500 174.833 174.600 -0.444 0.000 1.121 127 S CA -0.537 57.506 58.200 -0.262 0.000 0.995 127 S CB 1.544 64.679 63.200 -0.109 0.000 1.113 127 S HN 0.585 nan 8.310 nan 0.000 0.547 128 D N -0.120 120.225 120.400 -0.091 0.000 2.183 128 D HA -0.110 4.530 4.640 0.000 0.000 0.203 128 D C 1.861 178.179 176.300 0.029 0.000 0.969 128 D CA 1.112 55.160 54.000 0.081 0.000 0.842 128 D CB -0.157 40.723 40.800 0.133 0.000 0.957 128 D HN 0.501 nan 8.370 nan 0.000 0.484 129 Q N -0.651 119.149 119.800 0.001 0.000 2.112 129 Q HA -0.156 4.185 4.340 0.000 0.000 0.206 129 Q C 1.766 177.766 176.000 -0.000 0.000 0.987 129 Q CA 1.473 57.279 55.803 0.005 0.000 0.858 129 Q CB -0.637 28.106 28.738 0.008 0.000 0.905 129 Q HN 0.481 nan 8.270 nan 0.000 0.420 130 F N -0.932 118.929 119.950 -0.150 0.000 2.219 130 F HA -0.046 4.481 4.527 0.001 0.000 0.294 130 F C 1.902 177.668 175.800 -0.056 0.000 1.086 130 F CA 1.350 59.268 58.000 -0.136 0.000 1.330 130 F CB -0.109 38.771 39.000 -0.200 0.000 1.047 130 F HN 0.256 nan 8.300 nan 0.000 0.495 131 H N -0.574 118.641 119.070 0.241 0.000 2.431 131 H HA -0.226 4.330 4.556 0.000 0.000 0.297 131 H C 1.531 176.904 175.328 0.075 0.000 1.115 131 H CA 1.581 57.727 56.048 0.164 0.000 1.277 131 H CB -0.237 29.596 29.762 0.119 0.000 1.372 131 H HN 0.306 nan 8.280 nan 0.000 0.516 132 D N 0.372 120.849 120.400 0.129 0.000 2.084 132 D HA -0.118 4.522 4.640 0.000 0.000 0.196 132 D C 2.044 178.314 176.300 -0.049 0.000 0.985 132 D CA 1.096 55.118 54.000 0.037 0.000 0.826 132 D CB -0.151 40.653 40.800 0.007 0.000 0.978 132 D HN 0.298 nan 8.370 nan 0.000 0.456 133 I N 0.399 120.854 120.570 -0.190 0.000 2.113 133 I HA -0.318 3.852 4.170 0.000 0.000 0.242 133 I C 2.263 178.252 176.117 -0.213 0.000 1.064 133 I CA 1.004 62.096 61.300 -0.347 0.000 1.320 133 I CB -0.340 37.167 38.000 -0.821 0.000 1.028 133 I HN 0.059 nan 8.210 nan 0.000 0.406 134 L N 0.268 121.437 121.223 -0.090 0.000 1.989 134 L HA -0.262 4.079 4.340 0.000 0.000 0.211 134 L C 2.540 179.552 176.870 0.237 0.000 1.071 134 L CA 1.659 56.610 54.840 0.185 0.000 0.749 134 L CB -0.493 41.755 42.059 0.314 0.000 0.890 134 L HN 0.217 nan 8.230 nan 0.000 0.431 135 I N -0.081 120.584 120.570 0.158 0.000 2.127 135 I HA -0.345 3.826 4.170 0.000 0.000 0.241 135 I C 2.791 178.962 176.117 0.090 0.000 1.075 135 I CA 1.832 63.217 61.300 0.142 0.000 1.334 135 I CB -0.474 37.588 38.000 0.104 0.000 1.040 135 I HN 0.389 nan 8.210 nan 0.000 0.405 136 R N 0.993 121.504 120.500 0.019 0.000 2.237 136 R HA -0.124 4.216 4.340 0.000 0.000 0.219 136 R C 2.116 178.365 176.300 -0.086 0.000 1.080 136 R CA 0.963 57.046 56.100 -0.028 0.000 0.995 136 R CB -0.249 30.021 30.300 -0.050 0.000 0.875 136 R HN 0.194 nan 8.270 nan 0.000 0.462 137 K N 0.172 120.491 120.400 -0.135 0.000 2.186 137 K HA 0.001 4.321 4.320 0.000 0.000 0.202 137 K C 0.890 177.182 176.600 -0.514 0.000 1.052 137 K CA 1.058 57.123 56.287 -0.369 0.000 0.965 137 K CB 0.115 32.305 32.500 -0.518 0.000 0.746 137 K HN 0.265 nan 8.250 nan 0.000 0.457 138 F N -0.036 119.892 119.950 -0.036 0.000 2.680 138 F HA 0.108 4.636 4.527 0.000 0.000 0.290 138 F C 0.489 176.269 175.800 -0.033 0.000 1.114 138 F CA -0.660 57.316 58.000 -0.039 0.000 1.333 138 F CB 0.222 39.197 39.000 -0.043 0.000 1.091 138 F HN -0.157 nan 8.300 nan 0.000 0.606 139 D N 1.394 121.879 120.400 0.143 0.000 2.380 139 D HA 0.009 4.649 4.640 0.000 0.000 0.270 139 D C 1.418 177.742 176.300 0.041 0.000 1.363 139 D CA 0.353 54.406 54.000 0.088 0.000 1.057 139 D CB 0.315 41.161 40.800 0.077 0.000 1.096 139 D HN 0.114 nan 8.370 nan 0.000 0.524 140 R N 1.963 122.480 120.500 0.029 0.000 2.148 140 R HA -0.125 4.215 4.340 0.000 0.000 0.227 140 R C 1.725 178.032 176.300 0.011 0.000 1.103 140 R CA 0.869 56.973 56.100 0.007 0.000 0.983 140 R CB 0.119 30.413 30.300 -0.011 0.000 0.874 140 R HN 0.545 nan 8.270 nan 0.000 0.451 141 Q N -0.410 119.402 119.800 0.020 0.000 2.119 141 Q HA -0.028 4.313 4.340 0.000 0.000 0.201 141 Q C 1.147 177.164 176.000 0.029 0.000 0.972 141 Q CA 1.222 57.043 55.803 0.030 0.000 0.847 141 Q CB -0.219 28.544 28.738 0.041 0.000 0.903 141 Q HN 0.476 nan 8.270 nan 0.000 0.433 142 G N 1.536 110.353 108.800 0.028 0.000 2.417 142 G HA2 -0.238 3.723 3.960 0.000 0.000 0.291 142 G HA3 -0.238 3.723 3.960 0.000 0.000 0.291 142 G C 0.215 175.130 174.900 0.025 0.000 1.094 142 G CA 0.374 45.487 45.100 0.021 0.000 1.146 142 G HN 0.182 nan 8.290 nan 0.000 0.519 143 R N -0.393 120.127 120.500 0.033 0.000 2.518 143 R HA 0.352 4.692 4.340 0.000 0.000 0.419 143 R C 1.566 177.886 176.300 0.035 0.000 0.902 143 R CA 0.866 56.985 56.100 0.032 0.000 1.146 143 R CB 0.005 30.327 30.300 0.037 0.000 1.652 143 R HN 1.685 nan 8.270 nan 0.000 0.555 144 G N 0.869 109.691 108.800 0.037 0.000 2.217 144 G HA2 -0.253 3.708 3.960 0.000 0.000 0.246 144 G HA3 -0.253 3.708 3.960 0.000 0.000 0.246 144 G C 0.237 175.168 174.900 0.053 0.000 0.990 144 G CA 0.200 45.324 45.100 0.039 0.000 0.627 144 G HN 0.296 nan 8.290 nan 0.000 0.522 145 Q N -0.392 119.444 119.800 0.060 0.000 2.364 145 Q HA 0.798 5.138 4.340 0.000 0.000 0.204 145 Q C 0.129 176.191 176.000 0.103 0.000 1.002 145 Q CA -0.514 55.334 55.803 0.076 0.000 1.012 145 Q CB 1.327 30.109 28.738 0.073 0.000 1.188 145 Q HN 0.466 nan 8.270 nan 0.000 0.522 146 I N 0.504 121.155 120.570 0.136 0.000 2.512 146 I HA 0.390 4.560 4.170 0.000 0.000 0.287 146 I C -0.329 175.925 176.117 0.228 0.000 1.069 146 I CA -0.769 60.637 61.300 0.177 0.000 1.056 146 I CB 1.908 40.050 38.000 0.238 0.000 1.229 146 I HN 0.580 nan 8.210 nan 0.000 0.429 147 A N 4.723 127.630 122.820 0.144 0.000 2.292 147 A HA 0.234 4.554 4.320 0.000 0.000 0.265 147 A C 0.645 178.236 177.584 0.012 0.000 1.133 147 A CA 0.093 52.187 52.037 0.096 0.000 0.807 147 A CB 0.078 19.070 19.000 -0.014 0.000 1.102 147 A HN 0.768 nan 8.150 nan 0.000 0.502 148 F N 0.540 120.201 119.950 -0.481 0.000 2.234 148 F HA -0.128 4.400 4.527 0.000 0.000 0.299 148 F C 1.991 177.543 175.800 -0.415 0.000 1.087 148 F CA 2.206 59.754 58.000 -0.753 0.000 1.340 148 F CB -0.035 38.358 39.000 -1.012 0.000 1.031 148 F HN 0.675 nan 8.300 nan 0.000 0.500 149 D N -0.822 119.137 120.400 -0.734 0.000 2.149 149 D HA -0.176 4.465 4.640 0.000 0.000 0.201 149 D C 1.141 177.085 176.300 -0.594 0.000 0.972 149 D CA 1.296 54.631 54.000 -1.108 0.000 0.835 149 D CB -0.865 39.032 40.800 -1.505 0.000 0.966 149 D HN 0.301 nan 8.370 nan 0.000 0.476 150 D N -0.726 119.473 120.400 -0.336 0.000 2.349 150 D HA 0.004 4.644 4.640 0.000 0.000 0.215 150 D C 1.383 177.588 176.300 -0.160 0.000 1.016 150 D CA -0.053 53.851 54.000 -0.160 0.000 0.870 150 D CB -0.223 40.567 40.800 -0.018 0.000 0.917 150 D HN 0.207 nan 8.370 nan 0.000 0.524 151 F N 1.170 120.926 119.950 -0.324 0.000 2.179 151 F HA -0.024 4.503 4.527 0.000 0.000 0.292 151 F C 1.893 177.372 175.800 -0.534 0.000 1.089 151 F CA 0.600 58.436 58.000 -0.273 0.000 1.295 151 F CB -0.024 38.977 39.000 0.003 0.000 1.041 151 F HN -0.245 nan 8.300 nan 0.000 0.487 152 I N 0.695 120.807 120.570 -0.764 0.000 2.179 152 I HA -0.285 3.885 4.170 0.000 0.000 0.242 152 I C 2.453 178.097 176.117 -0.788 0.000 1.088 152 I CA 1.483 62.080 61.300 -1.171 0.000 1.357 152 I CB -0.967 36.373 38.000 -1.101 0.000 1.051 152 I HN 0.174 nan 8.210 nan 0.000 0.409 153 Q N 0.808 120.280 119.800 -0.547 0.000 2.045 153 Q HA -0.159 4.181 4.340 0.000 0.000 0.206 153 Q C 2.324 177.915 176.000 -0.681 0.000 0.991 153 Q CA 2.330 57.898 55.803 -0.391 0.000 0.851 153 Q CB -1.105 27.535 28.738 -0.164 0.000 0.911 153 Q HN 0.494 nan 8.270 nan 0.000 0.418 154 G N -0.653 107.439 108.800 -1.179 0.000 2.446 154 G HA2 -0.295 3.665 3.960 0.000 0.000 0.217 154 G HA3 -0.295 3.665 3.960 0.000 0.000 0.217 154 G C 1.646 176.017 174.900 -0.882 0.000 1.168 154 G CA 1.111 45.136 45.100 -1.791 0.000 0.771 154 G HN 0.506 nan 8.290 nan 0.000 0.551 155 C N 0.341 119.190 119.300 -0.751 0.000 2.440 155 C HA 0.087 4.548 4.460 0.000 0.000 0.278 155 C C 2.789 177.607 174.990 -0.288 0.000 1.295 155 C CA 0.049 58.758 59.018 -0.515 0.000 1.738 155 C CB -0.709 26.624 27.740 -0.678 0.000 1.987 155 C HN 0.382 nan 8.230 nan 0.000 0.492 156 I N 0.699 121.097 120.570 -0.285 0.000 2.202 156 I HA -0.122 4.049 4.170 0.000 0.000 0.242 156 I C 2.553 178.619 176.117 -0.085 0.000 1.091 156 I CA 1.532 62.772 61.300 -0.099 0.000 1.368 156 I CB -1.642 36.319 38.000 -0.064 0.000 1.058 156 I HN 0.124 nan 8.210 nan 0.000 0.410 157 V N 0.903 120.749 119.914 -0.115 0.000 2.282 157 V HA -0.282 3.838 4.120 0.000 0.000 0.249 157 V C 2.638 178.692 176.094 -0.067 0.000 1.057 157 V CA 1.612 63.892 62.300 -0.033 0.000 1.032 157 V CB -0.578 31.299 31.823 0.090 0.000 0.645 157 V HN 0.354 nan 8.190 nan 0.000 0.447 158 L N -0.065 121.064 121.223 -0.156 0.000 2.131 158 L HA -0.244 4.097 4.340 0.000 0.000 0.210 158 L C 2.671 179.372 176.870 -0.282 0.000 1.092 158 L CA 2.069 56.754 54.840 -0.258 0.000 0.759 158 L CB -0.246 41.601 42.059 -0.354 0.000 0.903 158 L HN 0.541 nan 8.230 nan 0.000 0.435 159 Q N -0.297 119.427 119.800 -0.125 0.000 2.245 159 Q HA -0.137 4.203 4.340 0.000 0.000 0.201 159 Q C 2.020 178.030 176.000 0.017 0.000 0.955 159 Q CA 1.146 56.955 55.803 0.010 0.000 0.870 159 Q CB -0.015 28.769 28.738 0.077 0.000 0.945 159 Q HN 0.325 nan 8.270 nan 0.000 0.461 160 R N -0.567 119.931 120.500 -0.004 0.000 2.127 160 R HA 0.070 4.410 4.340 0.000 0.000 0.217 160 R C 1.735 178.046 176.300 0.019 0.000 1.074 160 R CA 0.770 56.880 56.100 0.016 0.000 0.991 160 R CB -0.050 30.258 30.300 0.014 0.000 0.895 160 R HN 0.216 nan 8.270 nan 0.000 0.450 161 L N 0.167 121.381 121.223 -0.015 0.000 2.095 161 L HA -0.031 4.309 4.340 0.000 0.000 0.204 161 L C 2.150 179.023 176.870 0.006 0.000 1.080 161 L CA 1.792 56.627 54.840 -0.008 0.000 0.759 161 L CB -0.594 41.441 42.059 -0.040 0.000 0.914 161 L HN 0.058 nan 8.230 nan 0.000 0.439 162 T N -1.215 113.298 114.554 -0.070 0.000 2.867 162 T HA -0.142 4.208 4.350 0.000 0.000 0.268 162 T C 1.437 176.209 174.700 0.119 0.000 1.057 162 T CA 1.121 63.204 62.100 -0.029 0.000 1.136 162 T CB -0.185 68.591 68.868 -0.154 0.000 0.874 162 T HN 0.214 nan 8.240 nan 0.000 0.466 163 D N 1.003 121.463 120.400 0.100 0.000 2.123 163 D HA -0.055 4.585 4.640 0.000 0.000 0.196 163 D C 1.934 178.318 176.300 0.141 0.000 0.992 163 D CA 0.724 54.794 54.000 0.117 0.000 0.833 163 D CB -0.098 40.753 40.800 0.085 0.000 0.954 163 D HN 0.270 nan 8.370 nan 0.000 0.455 164 I N -0.276 120.386 120.570 0.153 0.000 2.480 164 I HA -0.129 4.041 4.170 0.000 0.000 0.251 164 I C 2.209 178.490 176.117 0.275 0.000 1.124 164 I CA 0.364 61.783 61.300 0.199 0.000 1.444 164 I CB -1.123 36.968 38.000 0.152 0.000 1.098 164 I HN -0.041 nan 8.210 nan 0.000 0.428 165 F N 2.678 122.680 119.950 0.086 0.000 2.087 165 F HA -0.269 4.258 4.527 0.000 0.000 0.299 165 F C 2.750 178.630 175.800 0.133 0.000 1.100 165 F CA 1.902 59.950 58.000 0.080 0.000 1.226 165 F CB -0.202 38.800 39.000 0.002 0.000 0.983 165 F HN -0.052 nan 8.300 nan 0.000 0.479 166 R N -0.296 120.389 120.500 0.309 0.000 2.189 166 R HA -0.093 4.247 4.340 0.000 0.000 0.223 166 R C 2.058 178.413 176.300 0.091 0.000 1.092 166 R CA 1.163 57.384 56.100 0.201 0.000 0.989 166 R CB -0.247 30.165 30.300 0.187 0.000 0.876 166 R HN 0.332 nan 8.270 nan 0.000 0.457 167 R N -1.190 119.365 120.500 0.093 0.000 2.236 167 R HA -0.040 4.300 4.340 0.000 0.000 0.208 167 R C 0.874 177.085 176.300 -0.149 0.000 1.036 167 R CA 0.942 57.032 56.100 -0.017 0.000 1.001 167 R CB 0.150 30.439 30.300 -0.018 0.000 0.896 167 R HN 0.293 nan 8.270 nan 0.000 0.464 168 Y N -0.989 119.238 120.300 -0.122 0.000 2.462 168 Y HA 0.090 4.640 4.550 0.001 0.000 0.253 168 Y C 0.812 176.581 175.900 -0.218 0.000 1.095 168 Y CA -0.084 57.914 58.100 -0.170 0.000 1.283 168 Y CB 0.650 38.980 38.460 -0.218 0.000 1.138 168 Y HN -0.115 nan 8.280 nan 0.000 0.522 169 D N 0.130 120.463 120.400 -0.112 0.000 3.072 169 D HA 0.005 4.645 4.640 0.000 0.000 0.250 169 D C 1.359 177.657 176.300 -0.004 0.000 1.304 169 D CA 0.274 54.217 54.000 -0.095 0.000 0.861 169 D CB -0.155 40.582 40.800 -0.105 0.000 1.062 169 D HN 0.289 nan 8.370 nan 0.000 0.481 170 T N -3.039 111.503 114.554 -0.019 0.000 2.969 170 T HA -0.233 4.118 4.350 0.000 0.000 0.271 170 T C 1.397 176.104 174.700 0.012 0.000 1.127 170 T CA 1.078 63.172 62.100 -0.010 0.000 1.102 170 T CB 0.047 68.896 68.868 -0.032 0.000 0.855 170 T HN 0.209 nan 8.240 nan 0.000 0.536 171 D N 0.834 121.249 120.400 0.025 0.000 2.327 171 D HA -0.059 4.581 4.640 0.000 0.000 0.205 171 D C 0.802 177.139 176.300 0.062 0.000 0.989 171 D CA 0.308 54.332 54.000 0.040 0.000 0.873 171 D CB -0.072 40.755 40.800 0.044 0.000 0.955 171 D HN 0.546 nan 8.370 nan 0.000 0.515 172 Q N 0.364 120.213 119.800 0.082 0.000 2.478 172 Q HA -0.187 4.154 4.340 0.000 0.000 0.286 172 Q C -0.362 175.714 176.000 0.126 0.000 1.299 172 Q CA 0.852 56.718 55.803 0.105 0.000 0.826 172 Q CB -1.066 27.720 28.738 0.079 0.000 1.199 172 Q HN 0.476 nan 8.270 nan 0.000 0.451 173 D N -2.454 118.046 120.400 0.168 0.000 2.388 173 D HA 0.215 4.855 4.640 0.000 0.000 0.208 173 D C 1.393 177.862 176.300 0.281 0.000 1.035 173 D CA 0.987 55.111 54.000 0.208 0.000 0.875 173 D CB 0.210 41.139 40.800 0.215 0.000 0.984 173 D HN 0.388 nan 8.370 nan 0.000 0.508 174 G N -0.940 108.035 108.800 0.292 0.000 2.316 174 G HA2 -0.175 3.785 3.960 0.000 0.000 0.203 174 G HA3 -0.175 3.785 3.960 0.000 0.000 0.203 174 G C -0.468 174.576 174.900 0.241 0.000 0.999 174 G CA -0.383 44.841 45.100 0.206 0.000 0.649 174 G HN 0.145 nan 8.290 nan 0.000 0.489 175 W N 0.457 121.896 121.300 0.230 0.000 2.509 175 W HA 0.852 5.512 4.660 0.001 0.000 0.351 175 W C 0.313 176.899 176.519 0.111 0.000 1.107 175 W CA -0.939 56.533 57.345 0.212 0.000 1.264 175 W CB 1.023 30.544 29.460 0.101 0.000 1.312 175 W HN 0.024 nan 8.180 nan 0.000 0.608 176 I N 1.731 122.480 120.570 0.298 0.000 2.533 176 I HA 0.180 4.350 4.170 0.000 0.000 0.290 176 I C -0.742 175.435 176.117 0.100 0.000 1.056 176 I CA -1.057 60.259 61.300 0.027 0.000 1.057 176 I CB 2.108 39.933 38.000 -0.291 0.000 1.240 176 I HN 0.320 nan 8.210 nan 0.000 0.423 177 Q N 7.338 127.174 119.800 0.061 0.000 2.357 177 Q HA 0.632 4.972 4.340 0.000 0.000 0.266 177 Q C -1.774 174.249 176.000 0.038 0.000 1.021 177 Q CA -0.586 55.250 55.803 0.055 0.000 0.784 177 Q CB 1.931 30.698 28.738 0.049 0.000 1.243 177 Q HN 0.582 nan 8.270 nan 0.000 0.465 178 V N 0.171 120.101 119.914 0.026 0.000 3.078 178 V HA 0.703 4.823 4.120 0.000 0.000 0.311 178 V C -0.308 175.812 176.094 0.042 0.000 1.138 178 V CA -0.964 61.359 62.300 0.038 0.000 1.007 178 V CB 1.584 33.421 31.823 0.023 0.000 1.045 178 V HN 0.685 nan 8.190 nan 0.000 0.432 179 S N 0.647 116.388 115.700 0.069 0.000 2.632 179 S HA 0.343 4.813 4.470 0.000 0.000 0.267 179 S C 0.739 175.429 174.600 0.150 0.000 1.276 179 S CA 0.332 58.588 58.200 0.093 0.000 0.998 179 S CB 0.650 63.902 63.200 0.086 0.000 0.953 179 S HN 1.013 nan 8.310 nan 0.000 0.547 180 Y N 1.826 122.155 120.300 0.047 0.000 2.114 180 Y HA -0.167 4.383 4.550 0.000 0.000 0.282 180 Y C 2.317 178.288 175.900 0.118 0.000 1.165 180 Y CA 2.215 60.375 58.100 0.100 0.000 1.148 180 Y CB -0.138 38.357 38.460 0.059 0.000 0.972 180 Y HN 0.749 nan 8.280 nan 0.000 0.504 181 E N 0.303 120.469 120.200 -0.058 0.000 2.031 181 E HA -0.259 4.091 4.350 0.000 0.000 0.193 181 E C 2.116 178.638 176.600 -0.130 0.000 0.994 181 E CA 1.671 57.971 56.400 -0.167 0.000 0.800 181 E CB -0.442 29.241 29.700 -0.029 0.000 0.752 181 E HN 0.690 nan 8.360 nan 0.000 0.447 182 Q N -0.318 119.470 119.800 -0.020 0.000 2.170 182 Q HA -0.185 4.155 4.340 0.000 0.000 0.203 182 Q C 2.037 177.994 176.000 -0.071 0.000 0.976 182 Q CA 1.351 57.162 55.803 0.013 0.000 0.858 182 Q CB -0.268 28.526 28.738 0.095 0.000 0.907 182 Q HN 0.334 nan 8.270 nan 0.000 0.433 183 Y N 0.864 121.040 120.300 -0.207 0.000 2.163 183 Y HA -0.168 4.382 4.550 0.000 0.000 0.288 183 Y C 1.633 177.306 175.900 -0.379 0.000 1.136 183 Y CA 1.288 59.226 58.100 -0.271 0.000 1.147 183 Y CB -0.281 38.080 38.460 -0.165 0.000 0.987 183 Y HN -0.018 nan 8.280 nan 0.000 0.509 184 L N -0.557 120.207 121.223 -0.765 0.000 2.056 184 L HA -0.203 4.137 4.340 0.000 0.000 0.207 184 L C 2.526 178.781 176.870 -1.025 0.000 1.078 184 L CA 1.446 55.618 54.840 -1.112 0.000 0.749 184 L CB -0.797 40.711 42.059 -0.917 0.000 0.901 184 L HN 0.171 nan 8.230 nan 0.000 0.433 185 S N -0.183 115.227 115.700 -0.483 0.000 2.374 185 S HA -0.273 4.198 4.470 0.000 0.000 0.227 185 S C 1.921 176.424 174.600 -0.162 0.000 1.037 185 S CA 1.774 59.868 58.200 -0.177 0.000 1.024 185 S CB -0.309 62.877 63.200 -0.024 0.000 0.861 185 S HN 0.378 nan 8.310 nan 0.000 0.456 186 M N 1.776 121.201 119.600 -0.291 0.000 2.067 186 M HA -0.108 4.372 4.480 0.000 0.000 0.260 186 M C 1.868 178.010 176.300 -0.262 0.000 1.069 186 M CA 1.852 56.944 55.300 -0.347 0.000 1.117 186 M CB -0.350 31.791 32.600 -0.764 0.000 1.334 186 M HN 0.314 nan 8.290 nan 0.000 0.407 187 V N -2.637 117.022 119.914 -0.424 0.000 3.636 187 V HA -0.002 4.118 4.120 0.000 0.000 0.279 187 V C 0.845 176.876 176.094 -0.105 0.000 1.263 187 V CA 0.592 62.713 62.300 -0.297 0.000 1.182 187 V CB -1.761 29.822 31.823 -0.400 0.000 0.955 187 V HN 0.383 nan 8.190 nan 0.000 0.443 188 F N 1.108 120.976 119.950 -0.136 0.000 2.916 188 F HA 0.503 5.031 4.527 0.000 0.000 0.294 188 F C 0.747 176.519 175.800 -0.047 0.000 1.189 188 F CA -0.540 57.406 58.000 -0.089 0.000 1.369 188 F CB 0.354 39.299 39.000 -0.092 0.000 0.961 188 F HN 0.277 nan 8.300 nan 0.000 0.508 189 S N 0.000 115.781 115.700 0.134 0.000 2.498 189 S HA 0.000 4.470 4.470 0.000 0.000 0.327 189 S CA 0.000 58.254 58.200 0.090 0.000 1.107 189 S CB 0.000 63.259 63.200 0.099 0.000 0.593 189 S HN 0.000 nan 8.310 nan 0.000 0.517