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_A 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 0.000 176.075 176.000 0.125 0.000 1.003 25 Q CA 0.000 55.899 55.803 0.159 0.000 1.022 25 Q CB 0.000 28.797 28.738 0.099 0.000 1.108 26 S N 0.387 116.152 115.700 0.110 0.000 2.707 26 S HA 0.751 4.976 4.470 -0.409 0.000 0.303 26 S C -1.102 173.534 174.600 0.060 0.000 1.132 26 S CA -0.592 57.620 58.200 0.021 0.000 1.046 26 S CB 0.904 64.073 63.200 -0.053 0.000 1.004 26 S HN 0.251 nan 8.310 nan 0.000 0.483 27 F N 5.085 124.921 119.950 -0.189 0.000 2.679 27 F HA 0.484 4.769 4.527 -0.404 0.000 0.354 27 F C 0.340 176.008 175.800 -0.220 0.000 1.423 27 F CA -1.347 56.513 58.000 -0.233 0.000 1.141 27 F CB -0.748 38.038 39.000 -0.357 0.000 1.168 27 F HN 0.813 nan 8.300 nan 0.000 0.530 28 L N 0.773 121.706 121.223 -0.484 0.000 5.840 28 L HA -0.427 3.667 4.340 -0.409 0.000 0.053 28 L C 0.622 177.021 176.870 -0.785 0.000 2.327 28 L CA 2.571 57.000 54.840 -0.686 0.000 1.715 28 L CB -0.925 40.826 42.059 -0.514 0.000 2.706 28 L HN 0.462 nan 8.230 nan 0.000 0.957 29 W N -2.502 118.666 121.300 -0.220 0.000 4.332 29 W HA 0.199 4.613 4.660 -0.410 0.000 0.205 29 W C 1.643 177.988 176.519 -0.290 0.000 0.907 29 W CA 0.645 57.842 57.345 -0.247 0.000 2.184 29 W CB -1.004 28.161 29.460 -0.492 0.000 0.933 29 W HN 0.610 nan 8.180 nan 0.000 0.867 30 N N 0.006 118.661 118.700 -0.075 0.000 1.629 30 N HA -0.249 4.245 4.740 -0.409 0.000 0.153 30 N C 0.269 175.767 175.510 -0.021 0.000 0.652 30 N CA 2.626 55.625 53.050 -0.085 0.000 1.156 30 N CB -1.723 36.654 38.487 -0.182 0.000 1.324 30 N HN -0.021 nan 8.380 nan 0.000 0.449 31 V N 0.879 120.761 119.914 -0.054 0.000 2.056 31 V HA 0.361 4.236 4.120 -0.409 0.000 0.267 31 V C 1.248 177.145 176.094 -0.329 0.000 1.535 31 V CA 0.135 62.383 62.300 -0.087 0.000 1.475 31 V CB -1.463 30.375 31.823 0.024 0.000 1.441 31 V HN 0.542 nan 8.190 nan 0.000 0.500 32 F N 0.880 120.413 119.950 -0.694 0.000 2.780 32 F HA 0.295 4.576 4.527 -0.410 0.000 0.299 32 F C 1.652 177.269 175.800 -0.304 0.000 1.146 32 F CA 0.637 58.120 58.000 -0.862 0.000 1.428 32 F CB -0.228 38.316 39.000 -0.760 0.000 1.115 32 F HN 0.440 nan 8.300 nan 0.000 0.583 33 Q N 1.263 120.573 119.800 -0.816 0.000 2.263 33 Q HA 0.237 4.332 4.340 -0.409 0.000 0.196 33 Q C 1.371 177.209 176.000 -0.270 0.000 0.965 33 Q CA 0.890 56.309 55.803 -0.639 0.000 0.851 33 Q CB 0.061 28.377 28.738 -0.702 0.000 0.948 33 Q HN 0.351 nan 8.270 nan 0.000 0.516 34 R N 0.275 120.658 120.500 -0.195 0.000 2.788 34 R HA 0.114 4.209 4.340 -0.409 0.000 0.264 34 R C 1.164 177.461 176.300 -0.005 0.000 1.267 34 R CA 0.092 56.142 56.100 -0.083 0.000 1.213 34 R CB 0.128 30.387 30.300 -0.068 0.000 1.256 34 R HN 0.157 nan 8.270 nan 0.000 0.556 35 V N -1.248 118.687 119.914 0.034 0.000 2.453 35 V HA -0.130 3.745 4.120 -0.409 0.000 0.247 35 V C 0.988 177.134 176.094 0.086 0.000 1.048 35 V CA 1.068 63.446 62.300 0.130 0.000 1.049 35 V CB -0.348 31.632 31.823 0.262 0.000 0.672 35 V HN 0.274 nan 8.190 nan 0.000 0.457 36 D N -0.413 120.018 120.400 0.053 0.000 2.354 36 D HA 0.193 4.587 4.640 -0.409 0.000 0.247 36 D C 1.104 177.417 176.300 0.022 0.000 1.138 36 D CA -0.284 53.739 54.000 0.038 0.000 0.958 36 D CB 1.281 42.098 40.800 0.028 0.000 1.144 36 D HN -0.076 nan 8.370 nan 0.000 0.458 37 K N 0.493 120.905 120.400 0.021 0.000 2.211 37 K HA -0.001 4.073 4.320 -0.409 0.000 0.203 37 K C -0.341 176.262 176.600 0.005 0.000 1.050 37 K CA 1.116 57.412 56.287 0.015 0.000 0.945 37 K CB -0.027 32.484 32.500 0.018 0.000 0.732 37 K HN 0.411 nan 8.250 nan 0.000 0.451 38 D N -1.367 119.035 120.400 0.002 0.000 2.549 38 D HA 0.230 4.624 4.640 -0.409 0.000 0.270 38 D C 1.123 177.411 176.300 -0.020 0.000 1.181 38 D CA -0.601 53.395 54.000 -0.007 0.000 1.070 38 D CB 0.629 41.427 40.800 -0.003 0.000 1.154 38 D HN -0.259 nan 8.370 nan 0.000 0.602 39 R N -0.016 120.466 120.500 -0.029 0.000 2.103 39 R HA -0.026 4.069 4.340 -0.409 0.000 0.234 39 R C 0.467 176.725 176.300 -0.069 0.000 1.132 39 R CA 0.941 57.010 56.100 -0.051 0.000 0.925 39 R CB -0.958 29.313 30.300 -0.049 0.000 0.842 39 R HN 0.337 nan 8.270 nan 0.000 0.430 40 S N -0.614 115.055 115.700 -0.052 0.000 2.579 40 S HA 0.217 4.441 4.470 -0.409 0.000 0.275 40 S C 0.780 175.356 174.600 -0.039 0.000 1.345 40 S CA 0.035 58.202 58.200 -0.056 0.000 1.031 40 S CB 1.282 64.465 63.200 -0.028 0.000 0.892 40 S HN 0.495 nan 8.310 nan 0.000 0.529 41 G N 0.931 109.705 108.800 -0.043 0.000 3.581 41 G HA2 0.333 4.047 3.960 -0.409 0.000 0.255 41 G HA3 0.333 4.047 3.960 -0.409 0.000 0.255 41 G C 0.289 175.226 174.900 0.061 0.000 1.121 41 G CA -0.488 44.622 45.100 0.016 0.000 1.739 41 G HN 0.692 nan 8.290 nan 0.000 0.646 42 V N -0.955 118.986 119.914 0.045 0.000 2.908 42 V HA 0.455 4.329 4.120 -0.409 0.000 0.369 42 V C 0.227 176.354 176.094 0.055 0.000 1.259 42 V CA -1.248 61.083 62.300 0.052 0.000 1.406 42 V CB -1.101 30.743 31.823 0.035 0.000 1.475 42 V HN 0.192 nan 8.190 nan 0.000 0.587 43 I N 2.149 122.762 120.570 0.071 0.000 2.575 43 I HA 0.673 4.598 4.170 -0.409 0.000 0.285 43 I C 0.883 177.037 176.117 0.063 0.000 1.085 43 I CA 0.876 62.216 61.300 0.067 0.000 1.403 43 I CB 0.887 38.937 38.000 0.082 0.000 1.409 43 I HN 0.633 nan 8.210 nan 0.000 0.557 44 S N 2.292 118.023 115.700 0.051 0.000 3.070 44 S HA 0.278 4.503 4.470 -0.409 0.000 0.320 44 S C 0.564 175.189 174.600 0.041 0.000 1.215 44 S CA -0.380 57.847 58.200 0.045 0.000 0.956 44 S CB 0.596 63.821 63.200 0.040 0.000 1.337 44 S HN 0.670 nan 8.310 nan 0.000 0.639 45 D N 1.265 121.688 120.400 0.038 0.000 2.097 45 D HA -0.147 4.248 4.640 -0.409 0.000 0.195 45 D C 1.901 178.226 176.300 0.042 0.000 0.989 45 D CA 2.538 56.563 54.000 0.041 0.000 0.827 45 D CB -0.549 40.272 40.800 0.035 0.000 0.966 45 D HN 0.744 nan 8.370 nan 0.000 0.456 46 T N -2.163 112.413 114.554 0.037 0.000 3.023 46 T HA -0.000 4.105 4.350 -0.409 0.000 0.266 46 T C 1.683 176.404 174.700 0.036 0.000 1.093 46 T CA 0.685 62.806 62.100 0.035 0.000 1.129 46 T CB 0.063 68.948 68.868 0.028 0.000 0.899 46 T HN 0.229 nan 8.240 nan 0.000 0.491 47 E N 0.479 120.701 120.200 0.037 0.000 2.132 47 E HA 0.220 4.324 4.350 -0.409 0.000 0.193 47 E C 1.224 177.847 176.600 0.039 0.000 0.951 47 E CA 0.137 56.559 56.400 0.037 0.000 0.843 47 E CB -0.014 29.707 29.700 0.036 0.000 0.807 47 E HN 0.296 nan 8.360 nan 0.000 0.467 48 L N 2.063 123.310 121.223 0.040 0.000 2.715 48 L HA 0.054 4.149 4.340 -0.409 0.000 0.238 48 L C 1.904 178.797 176.870 0.040 0.000 1.212 48 L CA 0.404 55.265 54.840 0.035 0.000 1.017 48 L CB -0.065 42.012 42.059 0.030 0.000 1.269 48 L HN 0.052 nan 8.230 nan 0.000 0.452 49 Q N -0.207 119.625 119.800 0.053 0.000 2.084 49 Q HA -0.157 3.938 4.340 -0.409 0.000 0.202 49 Q C 0.909 176.967 176.000 0.096 0.000 0.978 49 Q CA 1.338 57.187 55.803 0.076 0.000 0.844 49 Q CB 0.222 29.000 28.738 0.066 0.000 0.898 49 Q HN 0.541 nan 8.270 nan 0.000 0.426 50 Q N -1.421 118.422 119.800 0.073 0.000 2.965 50 Q HA 0.420 4.514 4.340 -0.409 0.000 0.288 50 Q C -0.892 175.135 176.000 0.044 0.000 0.974 50 Q CA -0.152 55.698 55.803 0.078 0.000 0.849 50 Q CB 1.158 29.941 28.738 0.075 0.000 1.280 50 Q HN 0.312 nan 8.270 nan 0.000 0.441 51 A N 2.044 124.873 122.820 0.015 0.000 2.295 51 A HA 0.263 4.338 4.320 -0.409 0.000 0.193 51 A C -0.146 177.399 177.584 -0.064 0.000 1.512 51 A CA -0.091 51.938 52.037 -0.013 0.000 1.103 51 A CB 0.543 19.540 19.000 -0.004 0.000 1.331 51 A HN 0.489 nan 8.150 nan 0.000 0.501 52 L N 0.831 121.962 121.223 -0.152 0.000 2.468 52 L HA 0.391 4.486 4.340 -0.409 0.000 0.254 52 L C 0.423 177.185 176.870 -0.181 0.000 1.171 52 L CA 0.124 54.783 54.840 -0.302 0.000 0.809 52 L CB 1.057 42.630 42.059 -0.809 0.000 1.155 52 L HN 0.099 nan 8.230 nan 0.000 0.473 53 S N 0.723 116.321 115.700 -0.169 0.000 2.416 53 S HA 0.321 4.546 4.470 -0.409 0.000 0.287 53 S C -0.283 174.408 174.600 0.152 0.000 1.139 53 S CA -0.860 57.302 58.200 -0.063 0.000 1.058 53 S CB -0.090 63.027 63.200 -0.139 0.000 0.967 53 S HN 0.669 nan 8.310 nan 0.000 0.495 54 N N 1.743 120.574 118.700 0.219 0.000 2.681 54 N HA 0.725 5.220 4.740 -0.409 0.000 0.311 54 N C 0.679 176.228 175.510 0.066 0.000 1.303 54 N CA -0.793 52.465 53.050 0.347 0.000 0.926 54 N CB 0.181 38.820 38.487 0.253 0.000 1.136 54 N HN 0.446 nan 8.380 nan 0.000 0.592 55 G N -3.186 105.654 108.800 0.066 0.000 3.738 55 G HA2 0.099 3.814 3.960 -0.409 0.000 0.241 55 G HA3 0.099 3.814 3.960 -0.409 0.000 0.241 55 G C 0.119 175.065 174.900 0.075 0.000 1.068 55 G CA 0.252 45.367 45.100 0.025 0.000 0.899 55 G HN 0.730 nan 8.290 nan 0.000 0.519 56 T N -5.248 109.363 114.554 0.095 0.000 3.043 56 T HA 0.150 4.255 4.350 -0.409 0.000 0.272 56 T C 1.222 176.131 174.700 0.348 0.000 0.990 56 T CA 0.242 62.458 62.100 0.193 0.000 0.897 56 T CB -0.129 68.817 68.868 0.129 0.000 1.111 56 T HN 0.359 nan 8.240 nan 0.000 0.529 57 W N 1.729 123.061 121.300 0.053 0.000 1.848 57 W HA -0.306 4.368 4.660 0.024 0.000 0.244 57 W C 0.598 177.147 176.519 0.049 0.000 0.982 57 W CA 1.203 58.578 57.345 0.049 0.000 0.441 57 W CB -2.239 27.243 29.460 0.037 0.000 1.988 57 W HN 0.588 nan 8.180 nan 0.000 1.381 58 T N -1.676 113.024 114.554 0.244 0.000 2.904 58 T HA 0.557 4.662 4.350 -0.409 0.000 0.290 58 T C -1.761 173.016 174.700 0.128 0.000 1.018 58 T CA -1.696 60.499 62.100 0.159 0.000 1.075 58 T CB 1.449 70.384 68.868 0.111 0.000 0.986 58 T HN -0.305 nan 8.240 nan 0.000 0.523 59 P HA 0.047 nan 4.420 nan 0.000 0.266 59 P C -0.358 177.032 177.300 0.149 0.000 1.180 59 P CA -0.181 62.997 63.100 0.131 0.000 0.765 59 P CB 0.208 31.971 31.700 0.105 0.000 0.806 60 F N 2.135 122.110 119.950 0.041 0.000 2.173 60 F HA 0.259 4.515 4.527 -0.451 0.000 0.280 60 F C 0.893 176.715 175.800 0.036 0.000 1.175 60 F CA 0.073 58.099 58.000 0.043 0.000 1.166 60 F CB 0.481 39.508 39.000 0.044 0.000 1.589 60 F HN 0.189 nan 8.300 nan 0.000 0.513 61 N N 0.657 119.446 118.700 0.148 0.000 2.399 61 N HA 0.305 4.799 4.740 -0.409 0.000 0.280 61 N C -2.334 173.252 175.510 0.127 0.000 1.008 61 N CA -1.844 51.218 53.050 0.020 0.000 0.894 61 N CB 2.199 40.566 38.487 -0.201 0.000 1.273 61 N HN 0.091 nan 8.380 nan 0.000 0.486 62 P HA -0.052 nan 4.420 nan 0.000 0.214 62 P C 1.405 178.745 177.300 0.066 0.000 1.162 62 P CA 0.714 63.859 63.100 0.074 0.000 0.874 62 P CB 0.472 32.201 31.700 0.049 0.000 0.784 63 V N -0.400 119.543 119.914 0.048 0.000 2.626 63 V HA -0.186 3.689 4.120 -0.409 0.000 0.252 63 V C 2.202 178.319 176.094 0.038 0.000 1.067 63 V CA 2.351 64.676 62.300 0.042 0.000 1.081 63 V CB -1.936 29.917 31.823 0.049 0.000 0.686 63 V HN 0.196 nan 8.190 nan 0.000 0.468 64 T N -0.216 114.368 114.554 0.050 0.000 2.857 64 T HA -0.094 4.010 4.350 -0.409 0.000 0.266 64 T C 1.989 176.761 174.700 0.119 0.000 1.048 64 T CA 1.274 63.415 62.100 0.069 0.000 1.139 64 T CB -0.087 68.819 68.868 0.064 0.000 0.874 64 T HN 0.285 nan 8.240 nan 0.000 0.455 65 V N 1.547 121.555 119.914 0.157 0.000 2.407 65 V HA -0.120 3.755 4.120 -0.409 0.000 0.248 65 V C 2.814 178.935 176.094 0.046 0.000 1.055 65 V CA 1.401 63.765 62.300 0.107 0.000 1.049 65 V CB -0.503 31.387 31.823 0.112 0.000 0.662 65 V HN 0.279 nan 8.190 nan 0.000 0.455 66 R N 0.776 121.299 120.500 0.039 0.000 2.075 66 R HA -0.102 3.993 4.340 -0.409 0.000 0.232 66 R C 2.514 178.808 176.300 -0.010 0.000 1.126 66 R CA 1.884 57.994 56.100 0.017 0.000 0.963 66 R CB -0.606 29.707 30.300 0.021 0.000 0.858 66 R HN 0.691 nan 8.270 nan 0.000 0.435 67 S N -0.052 115.634 115.700 -0.024 0.000 2.522 67 S HA 0.007 4.232 4.470 -0.409 0.000 0.227 67 S C 1.912 176.443 174.600 -0.116 0.000 0.986 67 S CA 0.326 58.487 58.200 -0.065 0.000 0.929 67 S CB -0.089 63.070 63.200 -0.069 0.000 0.769 67 S HN 0.105 nan 8.310 nan 0.000 0.529 68 I N 0.981 121.497 120.570 -0.090 0.000 2.339 68 I HA 0.124 4.049 4.170 -0.409 0.000 0.245 68 I C 2.180 178.249 176.117 -0.081 0.000 1.096 68 I CA 0.444 61.668 61.300 -0.126 0.000 1.408 68 I CB -1.098 36.871 38.000 -0.051 0.000 1.092 68 I HN 0.248 nan 8.210 nan 0.000 0.423 69 I N 0.682 121.235 120.570 -0.027 0.000 2.286 69 I HA -0.206 3.719 4.170 -0.409 0.000 0.248 69 I C 1.837 177.955 176.117 0.002 0.000 1.115 69 I CA 1.170 62.474 61.300 0.007 0.000 1.392 69 I CB -0.296 37.717 38.000 0.022 0.000 1.065 69 I HN -0.003 nan 8.210 nan 0.000 0.418 70 S N 0.207 115.889 115.700 -0.030 0.000 3.983 70 S HA 0.158 4.382 4.470 -0.409 0.000 0.194 70 S C 1.058 175.600 174.600 -0.097 0.000 1.464 70 S CA -0.036 58.137 58.200 -0.044 0.000 1.021 70 S CB -0.371 62.803 63.200 -0.043 0.000 1.424 70 S HN 0.136 nan 8.310 nan 0.000 0.473 71 M N 0.599 120.146 119.600 -0.088 0.000 2.312 71 M HA 0.393 4.627 4.480 -0.409 0.000 0.260 71 M C -0.718 175.446 176.300 -0.227 0.000 1.253 71 M CA 0.537 55.734 55.300 -0.171 0.000 1.114 71 M CB 0.121 32.606 32.600 -0.193 0.000 1.660 71 M HN 0.428 nan 8.290 nan 0.000 0.581 72 F N 0.945 120.877 119.950 -0.029 0.000 2.771 72 F HA 0.330 4.611 4.527 -0.411 0.000 0.365 72 F C -1.162 174.658 175.800 0.033 0.000 1.169 72 F CA -0.890 57.119 58.000 0.015 0.000 1.093 72 F CB 1.083 40.108 39.000 0.041 0.000 1.363 72 F HN -0.073 nan 8.300 nan 0.000 0.496 73 D N 1.882 122.357 120.400 0.126 0.000 2.476 73 D HA 0.302 4.696 4.640 -0.409 0.000 0.251 73 D C 0.839 177.194 176.300 0.090 0.000 1.291 73 D CA -0.532 53.534 54.000 0.110 0.000 0.939 73 D CB 1.592 42.426 40.800 0.057 0.000 1.221 73 D HN 0.254 nan 8.370 nan 0.000 0.567 74 R N 1.311 121.887 120.500 0.127 0.000 2.073 74 R HA 0.010 4.105 4.340 -0.409 0.000 0.234 74 R C 0.233 176.566 176.300 0.056 0.000 1.134 74 R CA 1.386 57.546 56.100 0.100 0.000 0.952 74 R CB 0.344 30.712 30.300 0.113 0.000 0.850 74 R HN 0.301 nan 8.270 nan 0.000 0.433 75 E N 0.324 120.555 120.200 0.052 0.000 4.129 75 E HA 0.068 4.173 4.350 -0.409 0.000 0.222 75 E C -1.124 175.496 176.600 0.034 0.000 1.179 75 E CA -0.292 56.127 56.400 0.033 0.000 1.334 75 E CB 0.317 30.032 29.700 0.024 0.000 1.202 75 E HN 0.258 nan 8.360 nan 0.000 0.428 76 N N 2.527 121.248 118.700 0.036 0.000 2.669 76 N HA -0.193 4.301 4.740 -0.409 0.000 0.266 76 N C 0.561 176.098 175.510 0.045 0.000 1.024 76 N CA 0.410 53.481 53.050 0.036 0.000 0.766 76 N CB -0.190 38.311 38.487 0.023 0.000 0.898 76 N HN 0.210 nan 8.380 nan 0.000 0.548 77 K N 0.437 120.875 120.400 0.063 0.000 2.366 77 K HA 0.082 4.157 4.320 -0.409 0.000 0.198 77 K C 0.926 177.568 176.600 0.070 0.000 1.044 77 K CA 0.874 57.204 56.287 0.071 0.000 0.973 77 K CB -0.076 32.481 32.500 0.096 0.000 0.767 77 K HN 0.624 nan 8.250 nan 0.000 0.475 78 A N 0.787 123.647 122.820 0.067 0.000 2.578 78 A HA -0.037 4.038 4.320 -0.409 0.000 0.298 78 A C 0.568 178.200 177.584 0.080 0.000 1.472 78 A CA 0.907 52.982 52.037 0.063 0.000 0.734 78 A CB -1.870 17.159 19.000 0.049 0.000 1.091 78 A HN 0.636 nan 8.150 nan 0.000 0.426 79 G N -2.814 106.047 108.800 0.103 0.000 2.334 79 G HA2 0.534 4.249 3.960 -0.409 0.000 0.315 79 G HA3 0.534 4.249 3.960 -0.409 0.000 0.315 79 G C -0.191 174.812 174.900 0.173 0.000 1.284 79 G CA -0.090 45.088 45.100 0.130 0.000 0.985 79 G HN 2.134 nan 8.290 nan 0.000 0.504 80 V N -1.017 119.032 119.914 0.226 0.000 2.546 80 V HA 0.741 4.616 4.120 -0.409 0.000 0.284 80 V C 0.675 176.968 176.094 0.331 0.000 1.050 80 V CA 0.549 63.035 62.300 0.310 0.000 0.981 80 V CB 1.059 33.194 31.823 0.520 0.000 0.990 80 V HN 1.326 nan 8.190 nan 0.000 0.474 81 N N 2.649 121.531 118.700 0.304 0.000 2.575 81 N HA 0.224 4.718 4.740 -0.409 0.000 0.258 81 N C 0.806 176.424 175.510 0.180 0.000 1.019 81 N CA -0.021 53.175 53.050 0.244 0.000 0.909 81 N CB 0.133 38.747 38.487 0.210 0.000 1.728 81 N HN 0.533 nan 8.380 nan 0.000 0.604 82 F N 0.381 120.322 119.950 -0.015 0.000 2.322 82 F HA 0.436 4.718 4.527 -0.409 0.000 0.223 82 F C 1.136 176.912 175.800 -0.040 0.000 1.054 82 F CA -0.106 57.792 58.000 -0.171 0.000 1.129 82 F CB 0.291 39.242 39.000 -0.083 0.000 1.438 82 F HN 0.020 nan 8.300 nan 0.000 0.597 83 S N -0.046 115.904 115.700 0.418 0.000 2.552 83 S HA 0.162 4.386 4.470 -0.409 0.000 0.246 83 S C 0.392 175.211 174.600 0.365 0.000 1.019 83 S CA -0.122 58.407 58.200 0.548 0.000 1.045 83 S CB -0.545 62.944 63.200 0.482 0.000 0.784 83 S HN 0.500 nan 8.310 nan 0.000 0.453 84 E N -0.178 120.231 120.200 0.348 0.000 2.660 84 E HA 0.205 4.310 4.350 -0.409 0.000 0.216 84 E C -0.065 176.667 176.600 0.220 0.000 0.986 84 E CA -0.209 56.288 56.400 0.162 0.000 1.037 84 E CB 0.221 30.033 29.700 0.188 0.000 1.041 84 E HN 0.569 nan 8.360 nan 0.000 0.480 85 F N 1.113 121.208 119.950 0.242 0.000 2.726 85 F HA 0.041 4.324 4.527 -0.407 0.000 0.296 85 F C 0.986 176.870 175.800 0.141 0.000 1.250 85 F CA 1.087 59.233 58.000 0.244 0.000 1.434 85 F CB 0.083 39.343 39.000 0.434 0.000 1.043 85 F HN 0.033 nan 8.300 nan 0.000 0.508 86 T N -5.240 109.285 114.554 -0.048 0.000 3.254 86 T HA 0.211 4.315 4.350 -0.409 0.000 0.267 86 T C 2.013 176.701 174.700 -0.019 0.000 0.946 86 T CA 0.492 62.570 62.100 -0.037 0.000 0.991 86 T CB -0.535 68.305 68.868 -0.047 0.000 1.205 86 T HN 0.084 nan 8.240 nan 0.000 0.494 87 G N 1.333 110.042 108.800 -0.150 0.000 2.572 87 G HA2 0.076 3.791 3.960 -0.409 0.000 0.216 87 G HA3 0.076 3.791 3.960 -0.409 0.000 0.216 87 G C 1.440 176.372 174.900 0.053 0.000 1.133 87 G CA 0.824 45.847 45.100 -0.129 0.000 0.791 87 G HN 0.420 nan 8.290 nan 0.000 0.538 88 V N -0.636 119.298 119.914 0.032 0.000 2.358 88 V HA -0.108 3.766 4.120 -0.409 0.000 0.246 88 V C 2.190 178.361 176.094 0.129 0.000 1.047 88 V CA 1.635 63.980 62.300 0.075 0.000 1.035 88 V CB -0.492 31.343 31.823 0.020 0.000 0.658 88 V HN 0.653 nan 8.190 nan 0.000 0.452 89 W N 0.956 122.211 121.300 -0.075 0.000 2.476 89 W HA -0.009 4.404 4.660 -0.413 0.000 0.281 89 W C 2.419 178.935 176.519 -0.006 0.000 1.230 89 W CA 1.335 58.636 57.345 -0.073 0.000 1.287 89 W CB 0.018 29.379 29.460 -0.166 0.000 1.108 89 W HN -0.017 nan 8.180 nan 0.000 0.567 90 K N -0.223 120.228 120.400 0.085 0.000 2.148 90 K HA -0.261 3.814 4.320 -0.409 0.000 0.204 90 K C 1.799 178.385 176.600 -0.023 0.000 1.050 90 K CA 1.315 57.578 56.287 -0.040 0.000 0.942 90 K CB -0.981 31.596 32.500 0.128 0.000 0.724 90 K HN 0.327 nan 8.250 nan 0.000 0.446 91 Y N 1.304 121.588 120.300 -0.026 0.000 2.439 91 Y HA -0.053 4.251 4.550 -0.410 0.000 0.292 91 Y C 1.843 177.761 175.900 0.030 0.000 1.130 91 Y CA 0.936 59.063 58.100 0.046 0.000 1.254 91 Y CB 0.054 38.535 38.460 0.035 0.000 1.000 91 Y HN -0.008 nan 8.280 nan 0.000 0.554 92 I N -1.415 119.124 120.570 -0.051 0.000 2.233 92 I HA -0.258 3.667 4.170 -0.409 0.000 0.243 92 I C 2.135 178.162 176.117 -0.150 0.000 1.093 92 I CA 1.594 62.833 61.300 -0.101 0.000 1.380 92 I CB -0.787 37.100 38.000 -0.189 0.000 1.067 92 I HN 0.034 nan 8.210 nan 0.000 0.413 93 T N 0.017 114.330 114.554 -0.401 0.000 2.746 93 T HA -0.167 3.938 4.350 -0.409 0.000 0.267 93 T C 1.368 175.975 174.700 -0.154 0.000 1.039 93 T CA 1.377 63.254 62.100 -0.373 0.000 1.142 93 T CB -0.352 68.134 68.868 -0.637 0.000 0.866 93 T HN 0.280 nan 8.240 nan 0.000 0.444 94 D N -0.674 119.668 120.400 -0.096 0.000 2.392 94 D HA -0.020 4.374 4.640 -0.409 0.000 0.228 94 D C 0.702 176.988 176.300 -0.024 0.000 1.003 94 D CA 0.617 54.594 54.000 -0.039 0.000 0.917 94 D CB 0.017 40.824 40.800 0.011 0.000 0.890 94 D HN 0.582 nan 8.370 nan 0.000 0.532 95 W N -0.562 120.677 121.300 -0.102 0.000 2.520 95 W HA 0.137 4.546 4.660 -0.418 0.000 0.272 95 W C 2.202 178.825 176.519 0.173 0.000 0.984 95 W CA -0.331 57.048 57.345 0.056 0.000 1.314 95 W CB 0.143 29.596 29.460 -0.012 0.000 0.945 95 W HN -0.196 nan 8.180 nan 0.000 0.596 96 Q N 0.709 120.654 119.800 0.242 0.000 2.079 96 Q HA -0.123 3.971 4.340 -0.409 0.000 0.200 96 Q C 1.513 177.567 176.000 0.090 0.000 0.974 96 Q CA 2.082 57.975 55.803 0.150 0.000 0.840 96 Q CB -0.239 28.492 28.738 -0.011 0.000 0.898 96 Q HN 0.275 nan 8.270 nan 0.000 0.430 97 N N -1.470 117.230 118.700 -0.001 0.000 2.216 97 N HA -0.094 4.400 4.740 -0.409 0.000 0.183 97 N C 1.450 176.876 175.510 -0.141 0.000 1.017 97 N CA 0.967 53.969 53.050 -0.080 0.000 0.861 97 N CB 0.154 38.571 38.487 -0.117 0.000 0.986 97 N HN 0.014 nan 8.380 nan 0.000 0.428 98 V N 0.282 120.126 119.914 -0.117 0.000 2.490 98 V HA -0.203 3.672 4.120 -0.409 0.000 0.250 98 V C 1.621 177.692 176.094 -0.037 0.000 1.061 98 V CA 1.313 63.487 62.300 -0.210 0.000 1.064 98 V CB -0.533 31.148 31.823 -0.238 0.000 0.670 98 V HN 0.332 nan 8.190 nan 0.000 0.461 99 F N 0.604 120.536 119.950 -0.029 0.000 2.293 99 F HA -0.028 4.258 4.527 -0.401 0.000 0.297 99 F C 2.459 178.164 175.800 -0.159 0.000 1.089 99 F CA 1.569 59.482 58.000 -0.145 0.000 1.377 99 F CB -0.165 38.840 39.000 0.008 0.000 1.051 99 F HN -0.068 nan 8.300 nan 0.000 0.511 100 R N -0.347 120.074 120.500 -0.132 0.000 2.075 100 R HA -0.091 4.003 4.340 -0.409 0.000 0.226 100 R C 2.093 178.228 176.300 -0.275 0.000 1.114 100 R CA 1.737 57.715 56.100 -0.203 0.000 0.972 100 R CB -0.492 29.743 30.300 -0.109 0.000 0.869 100 R HN 0.393 nan 8.270 nan 0.000 0.437 101 T N -2.610 111.723 114.554 -0.370 0.000 3.118 101 T HA -0.043 4.062 4.350 -0.409 0.000 0.260 101 T C 1.247 175.697 174.700 -0.416 0.000 1.139 101 T CA 0.744 62.578 62.100 -0.443 0.000 1.085 101 T CB -0.107 68.398 68.868 -0.605 0.000 0.934 101 T HN 0.385 nan 8.240 nan 0.000 0.518 102 Y N -0.257 119.911 120.300 -0.219 0.000 2.426 102 Y HA 0.297 4.601 4.550 -0.411 0.000 0.249 102 Y C 2.204 177.949 175.900 -0.258 0.000 1.103 102 Y CA -0.651 57.323 58.100 -0.210 0.000 1.256 102 Y CB 0.449 38.810 38.460 -0.164 0.000 1.208 102 Y HN 0.177 nan 8.280 nan 0.000 0.519 103 D N 1.201 121.439 120.400 -0.270 0.000 2.178 103 D HA -0.207 4.188 4.640 -0.409 0.000 0.201 103 D C 1.679 177.881 176.300 -0.163 0.000 0.980 103 D CA 1.623 55.423 54.000 -0.333 0.000 0.842 103 D CB 0.298 40.796 40.800 -0.504 0.000 0.948 103 D HN 0.226 nan 8.370 nan 0.000 0.472 104 R N 0.085 120.512 120.500 -0.122 0.000 1.680 104 R HA -0.299 3.796 4.340 -0.409 0.000 0.092 104 R C 0.850 177.108 176.300 -0.071 0.000 0.930 104 R CA 2.927 58.982 56.100 -0.074 0.000 1.943 104 R CB -2.093 28.178 30.300 -0.047 0.000 0.490 104 R HN 0.404 nan 8.270 nan 0.000 0.707 105 D N 0.425 120.783 120.400 -0.071 0.000 2.354 105 D HA 0.125 4.520 4.640 -0.409 0.000 0.209 105 D C -0.268 175.999 176.300 -0.055 0.000 1.015 105 D CA 0.448 54.417 54.000 -0.052 0.000 0.867 105 D CB -0.099 40.680 40.800 -0.035 0.000 0.933 105 D HN 0.575 nan 8.370 nan 0.000 0.520 106 N N -0.217 118.433 118.700 -0.083 0.000 2.681 106 N HA -0.165 4.329 4.740 -0.409 0.000 0.259 106 N C -0.167 175.320 175.510 -0.040 0.000 1.066 106 N CA 0.877 53.880 53.050 -0.077 0.000 0.717 106 N CB -1.208 37.241 38.487 -0.064 0.000 0.885 106 N HN 0.509 nan 8.380 nan 0.000 0.547 107 S N -2.131 113.552 115.700 -0.028 0.000 2.787 107 S HA 0.397 4.621 4.470 -0.409 0.000 0.255 107 S C 1.237 175.875 174.600 0.063 0.000 1.051 107 S CA 0.827 59.037 58.200 0.016 0.000 1.124 107 S CB 1.181 64.393 63.200 0.019 0.000 1.104 107 S HN 0.998 nan 8.310 nan 0.000 0.623 108 G N 1.365 110.222 108.800 0.094 0.000 2.184 108 G HA2 -0.288 3.426 3.960 -0.409 0.000 0.264 108 G HA3 -0.288 3.426 3.960 -0.409 0.000 0.264 108 G C -0.205 174.890 174.900 0.325 0.000 0.975 108 G CA 0.774 46.045 45.100 0.285 0.000 0.642 108 G HN 0.734 nan 8.290 nan 0.000 0.536 109 M N 1.107 120.804 119.600 0.161 0.000 2.383 109 M HA 0.761 4.996 4.480 -0.409 0.000 0.325 109 M C -0.850 175.497 176.300 0.079 0.000 1.092 109 M CA -1.804 53.586 55.300 0.150 0.000 0.961 109 M CB 1.264 33.926 32.600 0.103 0.000 1.672 109 M HN 0.002 nan 8.290 nan 0.000 0.438 110 I N 4.489 125.133 120.570 0.124 0.000 2.362 110 I HA 0.305 4.230 4.170 -0.409 0.000 0.289 110 I C -0.120 176.046 176.117 0.081 0.000 0.994 110 I CA -0.472 60.878 61.300 0.083 0.000 1.158 110 I CB 0.860 38.962 38.000 0.170 0.000 1.315 110 I HN 0.642 nan 8.210 nan 0.000 0.451 111 D N 4.832 125.258 120.400 0.044 0.000 2.325 111 D HA 0.064 4.459 4.640 -0.409 0.000 0.262 111 D C 1.128 177.452 176.300 0.041 0.000 1.263 111 D CA -0.209 53.815 54.000 0.039 0.000 1.020 111 D CB 1.008 41.819 40.800 0.020 0.000 1.117 111 D HN 0.277 nan 8.370 nan 0.000 0.545 112 K N 0.036 120.456 120.400 0.032 0.000 2.031 112 K HA -0.091 3.984 4.320 -0.409 0.000 0.205 112 K C 1.518 178.109 176.600 -0.015 0.000 1.049 112 K CA 1.072 57.376 56.287 0.029 0.000 0.939 112 K CB -0.336 32.189 32.500 0.042 0.000 0.717 112 K HN 0.225 nan 8.250 nan 0.000 0.438 113 N N 0.415 119.105 118.700 -0.017 0.000 2.409 113 N HA -0.087 4.408 4.740 -0.409 0.000 0.179 113 N C 0.818 176.296 175.510 -0.054 0.000 1.032 113 N CA 0.838 53.863 53.050 -0.042 0.000 0.898 113 N CB 0.139 38.612 38.487 -0.023 0.000 0.971 113 N HN 0.176 nan 8.380 nan 0.000 0.441 114 E N -0.329 119.853 120.200 -0.030 0.000 2.478 114 E HA -0.083 4.021 4.350 -0.409 0.000 0.198 114 E C 1.135 177.730 176.600 -0.009 0.000 1.046 114 E CA 0.285 56.670 56.400 -0.025 0.000 0.870 114 E CB 0.119 29.806 29.700 -0.021 0.000 0.818 114 E HN 0.386 nan 8.360 nan 0.000 0.527 115 L N 0.273 121.483 121.223 -0.021 0.000 2.575 115 L HA 0.112 4.207 4.340 -0.409 0.000 0.228 115 L C 1.873 178.648 176.870 -0.157 0.000 1.075 115 L CA 0.701 55.538 54.840 -0.005 0.000 0.867 115 L CB 0.198 42.292 42.059 0.058 0.000 1.097 115 L HN -0.194 nan 8.230 nan 0.000 0.485 116 K N -0.032 120.209 120.400 -0.266 0.000 2.020 116 K HA -0.221 3.854 4.320 -0.409 0.000 0.212 116 K C 1.699 178.191 176.600 -0.179 0.000 1.050 116 K CA 2.207 58.288 56.287 -0.343 0.000 0.929 116 K CB -0.106 32.254 32.500 -0.233 0.000 0.714 116 K HN 0.550 nan 8.250 nan 0.000 0.443 117 Q N -0.735 118.975 119.800 -0.150 0.000 2.392 117 Q HA 0.174 4.269 4.340 -0.409 0.000 0.203 117 Q C 1.704 177.523 176.000 -0.301 0.000 0.917 117 Q CA 0.541 56.244 55.803 -0.166 0.000 0.939 117 Q CB 0.432 29.092 28.738 -0.130 0.000 1.063 117 Q HN 0.159 nan 8.270 nan 0.000 0.516 118 A N 1.848 124.503 122.820 -0.275 0.000 1.872 118 A HA -0.015 4.059 4.320 -0.409 0.000 0.214 118 A C 2.126 179.495 177.584 -0.358 0.000 1.187 118 A CA 0.776 52.550 52.037 -0.437 0.000 0.614 118 A CB -0.512 18.472 19.000 -0.026 0.000 0.826 118 A HN 0.315 nan 8.150 nan 0.000 0.442 119 L N 0.313 121.521 121.223 -0.024 0.000 2.044 119 L HA -0.140 3.954 4.340 -0.409 0.000 0.205 119 L C 2.987 180.033 176.870 0.294 0.000 1.075 119 L CA 1.569 56.550 54.840 0.233 0.000 0.747 119 L CB -0.438 41.665 42.059 0.073 0.000 0.903 119 L HN 0.575 nan 8.230 nan 0.000 0.435 120 S N -0.285 115.465 115.700 0.083 0.000 2.469 120 S HA -0.102 4.123 4.470 -0.409 0.000 0.238 120 S C 2.005 176.588 174.600 -0.028 0.000 0.998 120 S CA 0.819 59.066 58.200 0.080 0.000 0.957 120 S CB -0.850 62.360 63.200 0.016 0.000 0.764 120 S HN 0.448 nan 8.310 nan 0.000 0.514 121 G N 0.849 109.513 108.800 -0.227 0.000 2.418 121 G HA2 -0.006 3.709 3.960 -0.409 0.000 0.217 121 G HA3 -0.006 3.709 3.960 -0.409 0.000 0.217 121 G C 0.419 175.165 174.900 -0.258 0.000 1.158 121 G CA 0.186 45.065 45.100 -0.368 0.000 0.771 121 G HN 0.601 nan 8.290 nan 0.000 0.545 122 F N 0.962 120.862 119.950 -0.085 0.000 2.508 122 F HA 0.475 4.754 4.527 -0.413 0.000 0.329 122 F C 1.446 177.167 175.800 -0.131 0.000 1.198 122 F CA 0.152 58.118 58.000 -0.056 0.000 1.268 122 F CB 0.845 39.855 39.000 0.018 0.000 1.584 122 F HN 0.224 nan 8.300 nan 0.000 0.570 123 G N -0.237 108.589 108.800 0.043 0.000 2.179 123 G HA2 -0.341 3.374 3.960 -0.409 0.000 0.260 123 G HA3 -0.341 3.374 3.960 -0.409 0.000 0.260 123 G C 0.064 174.883 174.900 -0.135 0.000 0.977 123 G CA -0.426 44.623 45.100 -0.085 0.000 0.641 123 G HN 0.443 nan 8.290 nan 0.000 0.533 124 Y N -0.315 120.008 120.300 0.039 0.000 2.357 124 Y HA 0.585 4.889 4.550 -0.409 0.000 0.340 124 Y C 1.664 177.545 175.900 -0.033 0.000 1.260 124 Y CA 0.010 58.102 58.100 -0.014 0.000 1.425 124 Y CB 0.694 39.145 38.460 -0.015 0.000 1.326 124 Y HN 0.036 nan 8.280 nan 0.000 0.580 125 R N 2.152 122.724 120.500 0.121 0.000 2.647 125 R HA 0.279 4.374 4.340 -0.409 0.000 0.295 125 R C -1.424 174.876 176.300 0.001 0.000 1.267 125 R CA -0.300 55.828 56.100 0.046 0.000 1.386 125 R CB 0.105 30.415 30.300 0.017 0.000 1.309 125 R HN 0.560 nan 8.270 nan 0.000 0.692 126 L N 0.937 122.142 121.223 -0.031 0.000 2.483 126 L HA 0.122 4.217 4.340 -0.409 0.000 0.275 126 L C 1.315 178.167 176.870 -0.030 0.000 1.220 126 L CA 0.212 54.965 54.840 -0.145 0.000 0.833 126 L CB 0.617 42.468 42.059 -0.346 0.000 1.102 126 L HN 0.322 nan 8.230 nan 0.000 0.490 127 S N -0.120 115.543 115.700 -0.061 0.000 2.598 127 S HA 0.112 4.337 4.470 -0.409 0.000 0.267 127 S C 0.752 175.369 174.600 0.029 0.000 1.189 127 S CA -0.118 58.086 58.200 0.007 0.000 1.010 127 S CB 0.541 63.739 63.200 -0.003 0.000 1.084 127 S HN 0.743 nan 8.310 nan 0.000 0.541 128 D N -0.767 119.671 120.400 0.063 0.000 2.194 128 D HA -0.110 4.285 4.640 -0.409 0.000 0.204 128 D C 1.231 177.530 176.300 -0.001 0.000 0.964 128 D CA 0.589 54.656 54.000 0.113 0.000 0.846 128 D CB -0.511 40.354 40.800 0.108 0.000 0.962 128 D HN 0.520 nan 8.370 nan 0.000 0.490 129 Q N -0.506 119.282 119.800 -0.020 0.000 2.380 129 Q HA 0.136 4.231 4.340 -0.409 0.000 0.254 129 Q C -0.204 175.784 176.000 -0.020 0.000 0.927 129 Q CA -0.101 55.690 55.803 -0.019 0.000 0.950 129 Q CB -0.911 27.833 28.738 0.009 0.000 1.206 129 Q HN 0.397 nan 8.270 nan 0.000 0.414 130 F N -2.180 117.566 119.950 -0.339 0.000 2.557 130 F HA 0.182 4.463 4.527 -0.409 0.000 0.300 130 F C 0.764 176.396 175.800 -0.279 0.000 0.867 130 F CA 0.016 57.807 58.000 -0.347 0.000 1.085 130 F CB 0.395 39.119 39.000 -0.460 0.000 0.907 130 F HN 0.338 nan 8.300 nan 0.000 0.700 131 H N -0.106 119.028 119.070 0.107 0.000 2.556 131 H HA 0.095 4.406 4.556 -0.409 0.000 0.268 131 H C 0.764 176.074 175.328 -0.030 0.000 0.996 131 H CA 0.909 56.970 56.048 0.022 0.000 1.157 131 H CB -0.147 29.677 29.762 0.103 0.000 1.355 131 H HN 0.276 nan 8.280 nan 0.000 0.597 132 D N 0.498 120.893 120.400 -0.008 0.000 2.527 132 D HA 0.027 4.422 4.640 -0.409 0.000 0.249 132 D C 0.671 176.946 176.300 -0.043 0.000 1.029 132 D CA 0.498 54.498 54.000 0.000 0.000 0.951 132 D CB 0.545 41.351 40.800 0.011 0.000 1.093 132 D HN 0.194 nan 8.370 nan 0.000 0.464 133 I N 2.996 123.514 120.570 -0.087 0.000 2.243 133 I HA 0.156 4.081 4.170 -0.409 0.000 0.289 133 I C 0.958 177.010 176.117 -0.108 0.000 1.140 133 I CA 0.356 61.608 61.300 -0.080 0.000 1.289 133 I CB -0.075 37.891 38.000 -0.057 0.000 1.498 133 I HN 0.097 nan 8.210 nan 0.000 0.561 134 L N 1.319 122.489 121.223 -0.087 0.000 3.617 134 L HA 0.430 4.524 4.340 -0.409 0.000 0.336 134 L C 0.632 177.498 176.870 -0.007 0.000 1.141 134 L CA -0.039 54.755 54.840 -0.078 0.000 1.225 134 L CB 0.284 42.238 42.059 -0.175 0.000 1.725 134 L HN -0.076 nan 8.230 nan 0.000 0.621 135 I N 2.096 122.661 120.570 -0.007 0.000 2.882 135 I HA 0.173 4.097 4.170 -0.409 0.000 0.276 135 I C 1.071 177.189 176.117 0.002 0.000 1.096 135 I CA 0.738 62.042 61.300 0.007 0.000 1.872 135 I CB -0.841 37.165 38.000 0.010 0.000 1.383 135 I HN 0.571 nan 8.210 nan 0.000 0.758 136 R N 1.255 121.753 120.500 -0.003 0.000 4.528 136 R HA 0.046 4.140 4.340 -0.409 0.000 0.121 136 R C 1.729 177.984 176.300 -0.075 0.000 0.727 136 R CA -0.099 55.982 56.100 -0.032 0.000 0.977 136 R CB 0.352 30.631 30.300 -0.035 0.000 1.506 136 R HN 0.062 nan 8.270 nan 0.000 0.428 137 K N -0.057 120.259 120.400 -0.140 0.000 2.099 137 K HA 0.152 4.227 4.320 -0.409 0.000 0.203 137 K C 1.552 177.923 176.600 -0.382 0.000 1.047 137 K CA 1.512 57.601 56.287 -0.330 0.000 0.963 137 K CB -0.097 32.069 32.500 -0.556 0.000 0.759 137 K HN 0.099 nan 8.250 nan 0.000 0.451 138 F N 0.730 120.657 119.950 -0.039 0.000 2.387 138 F HA 0.235 4.515 4.527 -0.412 0.000 0.294 138 F C 0.541 176.310 175.800 -0.051 0.000 1.093 138 F CA -0.127 57.845 58.000 -0.046 0.000 1.420 138 F CB -0.150 38.816 39.000 -0.055 0.000 1.086 138 F HN -0.058 nan 8.300 nan 0.000 0.531 139 D N -0.371 120.099 120.400 0.116 0.000 2.478 139 D HA 0.366 4.761 4.640 -0.409 0.000 0.269 139 D C 1.065 177.374 176.300 0.015 0.000 1.232 139 D CA -0.343 53.687 54.000 0.051 0.000 1.059 139 D CB 0.490 41.316 40.800 0.044 0.000 1.104 139 D HN 0.092 nan 8.370 nan 0.000 0.566 140 R N -0.834 119.672 120.500 0.009 0.000 2.478 140 R HA 0.142 4.237 4.340 -0.409 0.000 0.377 140 R C -0.448 175.861 176.300 0.015 0.000 0.853 140 R CA -0.520 55.582 56.100 0.004 0.000 1.113 140 R CB 0.083 30.379 30.300 -0.007 0.000 1.725 140 R HN 0.174 nan 8.270 nan 0.000 0.524 141 Q N 0.799 120.613 119.800 0.023 0.000 2.417 141 Q HA 0.278 4.373 4.340 -0.409 0.000 0.241 141 Q C 0.730 176.747 176.000 0.029 0.000 1.008 141 Q CA 0.897 56.721 55.803 0.034 0.000 0.901 141 Q CB 1.469 30.234 28.738 0.045 0.000 1.259 141 Q HN 0.452 nan 8.270 nan 0.000 0.489 142 G N 0.431 109.251 108.800 0.033 0.000 3.815 142 G HA2 0.076 3.791 3.960 -0.409 0.000 0.265 142 G HA3 0.076 3.791 3.960 -0.409 0.000 0.265 142 G C 0.496 175.414 174.900 0.029 0.000 1.026 142 G CA -0.168 44.948 45.100 0.027 0.000 0.868 142 G HN 0.256 nan 8.290 nan 0.000 0.476 143 R N 0.022 120.544 120.500 0.037 0.000 2.616 143 R HA 0.308 4.403 4.340 -0.409 0.000 0.427 143 R C 1.448 177.772 176.300 0.040 0.000 1.030 143 R CA 0.318 56.441 56.100 0.038 0.000 1.133 143 R CB 0.584 30.910 30.300 0.044 0.000 1.444 143 R HN 0.455 nan 8.270 nan 0.000 0.578 144 G N 1.078 109.901 108.800 0.038 0.000 3.444 144 G HA2 -0.369 3.345 3.960 -0.409 0.000 0.222 144 G HA3 -0.369 3.345 3.960 -0.409 0.000 0.222 144 G C 0.182 175.113 174.900 0.052 0.000 1.358 144 G CA 0.141 45.264 45.100 0.040 0.000 0.880 144 G HN 0.370 nan 8.290 nan 0.000 0.555 145 Q N 0.888 120.725 119.800 0.061 0.000 2.327 145 Q HA 0.672 4.766 4.340 -0.409 0.000 0.254 145 Q C 0.460 176.519 176.000 0.099 0.000 0.952 145 Q CA 0.085 55.935 55.803 0.079 0.000 0.884 145 Q CB 1.160 29.944 28.738 0.077 0.000 1.224 145 Q HN 0.588 nan 8.270 nan 0.000 0.422 146 I N 2.002 122.648 120.570 0.126 0.000 2.365 146 I HA 0.425 4.350 4.170 -0.409 0.000 0.291 146 I C 0.257 176.502 176.117 0.215 0.000 1.004 146 I CA -0.501 60.891 61.300 0.153 0.000 1.311 146 I CB 1.226 39.325 38.000 0.165 0.000 1.401 146 I HN 0.649 nan 8.210 nan 0.000 0.491 147 A N 5.214 128.149 122.820 0.191 0.000 2.450 147 A HA 0.351 4.425 4.320 -0.409 0.000 0.281 147 A C 0.650 178.373 177.584 0.231 0.000 1.372 147 A CA -0.233 51.943 52.037 0.232 0.000 0.886 147 A CB -0.000 19.099 19.000 0.165 0.000 1.462 147 A HN 0.736 nan 8.150 nan 0.000 0.514 148 F N 0.702 120.609 119.950 -0.072 0.000 2.293 148 F HA -0.148 4.148 4.527 -0.384 0.000 0.300 148 F C 2.041 177.750 175.800 -0.152 0.000 1.086 148 F CA 2.182 59.957 58.000 -0.376 0.000 1.375 148 F CB -0.070 38.529 39.000 -0.667 0.000 1.045 148 F HN 0.678 nan 8.300 nan 0.000 0.516 149 D N -0.352 119.978 120.400 -0.118 0.000 2.092 149 D HA -0.242 4.153 4.640 -0.409 0.000 0.193 149 D C 1.279 177.390 176.300 -0.316 0.000 0.994 149 D CA 1.976 55.762 54.000 -0.357 0.000 0.828 149 D CB -1.002 39.654 40.800 -0.242 0.000 0.963 149 D HN 0.311 nan 8.370 nan 0.000 0.450 150 D N -1.205 119.123 120.400 -0.120 0.000 2.350 150 D HA 0.030 4.425 4.640 -0.409 0.000 0.213 150 D C 1.587 177.879 176.300 -0.013 0.000 1.031 150 D CA -0.195 53.766 54.000 -0.065 0.000 0.861 150 D CB -0.327 40.471 40.800 -0.004 0.000 0.926 150 D HN 0.205 nan 8.370 nan 0.000 0.520 151 F N 2.006 121.882 119.950 -0.124 0.000 2.051 151 F HA -0.190 4.096 4.527 -0.401 0.000 0.296 151 F C 2.041 177.806 175.800 -0.058 0.000 1.122 151 F CA 1.220 59.212 58.000 -0.012 0.000 1.201 151 F CB 0.006 39.044 39.000 0.064 0.000 0.978 151 F HN -0.210 nan 8.300 nan 0.000 0.472 152 I N 0.427 120.949 120.570 -0.080 0.000 2.264 152 I HA -0.275 3.650 4.170 -0.409 0.000 0.248 152 I C 2.284 178.238 176.117 -0.270 0.000 1.111 152 I CA 1.455 62.612 61.300 -0.238 0.000 1.382 152 I CB -1.591 36.242 38.000 -0.279 0.000 1.060 152 I HN 0.336 nan 8.210 nan 0.000 0.418 153 Q N 1.422 121.104 119.800 -0.196 0.000 1.994 153 Q HA -0.049 4.046 4.340 -0.409 0.000 0.198 153 Q C 2.291 178.190 176.000 -0.168 0.000 0.976 153 Q CA 2.121 57.830 55.803 -0.157 0.000 0.828 153 Q CB -1.000 27.670 28.738 -0.113 0.000 0.894 153 Q HN 0.414 nan 8.270 nan 0.000 0.432 154 G N -0.103 108.604 108.800 -0.155 0.000 2.550 154 G HA2 -0.328 3.386 3.960 -0.409 0.000 0.222 154 G HA3 -0.328 3.386 3.960 -0.409 0.000 0.222 154 G C 1.605 176.398 174.900 -0.179 0.000 1.113 154 G CA 1.255 46.259 45.100 -0.160 0.000 0.748 154 G HN 0.500 nan 8.290 nan 0.000 0.585 155 C N 0.002 119.178 119.300 -0.207 0.000 2.466 155 C HA 0.128 4.343 4.460 -0.409 0.000 0.278 155 C C 2.836 177.754 174.990 -0.121 0.000 1.288 155 C CA 0.509 59.427 59.018 -0.167 0.000 1.722 155 C CB -0.863 26.835 27.740 -0.069 0.000 2.017 155 C HN 0.500 nan 8.230 nan 0.000 0.488 156 I N 0.595 121.075 120.570 -0.150 0.000 2.493 156 I HA -0.133 3.792 4.170 -0.409 0.000 0.254 156 I C 2.227 178.275 176.117 -0.115 0.000 1.160 156 I CA 1.048 62.278 61.300 -0.117 0.000 1.445 156 I CB -0.350 37.567 38.000 -0.137 0.000 1.086 156 I HN 0.147 nan 8.210 nan 0.000 0.433 157 V N 0.691 120.508 119.914 -0.163 0.000 2.407 157 V HA -0.263 3.612 4.120 -0.409 0.000 0.248 157 V C 2.253 178.254 176.094 -0.154 0.000 1.055 157 V CA 1.652 63.818 62.300 -0.224 0.000 1.049 157 V CB -0.391 31.208 31.823 -0.373 0.000 0.662 157 V HN 0.409 nan 8.190 nan 0.000 0.455 158 L N 0.010 121.166 121.223 -0.112 0.000 2.084 158 L HA -0.142 3.952 4.340 -0.409 0.000 0.202 158 L C 2.945 179.824 176.870 0.015 0.000 1.074 158 L CA 1.574 56.373 54.840 -0.067 0.000 0.757 158 L CB -0.364 41.593 42.059 -0.169 0.000 0.918 158 L HN 0.471 nan 8.230 nan 0.000 0.444 159 Q N -0.895 118.940 119.800 0.058 0.000 2.124 159 Q HA -0.215 3.880 4.340 -0.409 0.000 0.202 159 Q C 2.033 178.071 176.000 0.064 0.000 0.977 159 Q CA 0.899 56.779 55.803 0.127 0.000 0.850 159 Q CB -0.338 28.468 28.738 0.114 0.000 0.901 159 Q HN 0.348 nan 8.270 nan 0.000 0.429 160 R N 0.882 121.395 120.500 0.021 0.000 2.075 160 R HA 0.077 4.172 4.340 -0.409 0.000 0.232 160 R C 2.345 178.664 176.300 0.031 0.000 1.126 160 R CA 0.830 56.937 56.100 0.012 0.000 0.963 160 R CB -0.512 29.779 30.300 -0.015 0.000 0.858 160 R HN 0.365 nan 8.270 nan 0.000 0.435 161 L N 0.280 121.517 121.223 0.023 0.000 2.291 161 L HA -0.084 4.010 4.340 -0.409 0.000 0.214 161 L C 2.079 179.009 176.870 0.100 0.000 1.120 161 L CA 0.952 55.819 54.840 0.045 0.000 0.799 161 L CB -0.391 41.670 42.059 0.003 0.000 0.925 161 L HN 0.162 nan 8.230 nan 0.000 0.446 162 T N -1.062 113.548 114.554 0.092 0.000 2.770 162 T HA -0.143 3.962 4.350 -0.409 0.000 0.263 162 T C 1.396 176.189 174.700 0.156 0.000 1.039 162 T CA 1.254 63.424 62.100 0.117 0.000 1.142 162 T CB -0.137 68.797 68.868 0.110 0.000 0.868 162 T HN 0.303 nan 8.240 nan 0.000 0.435 163 D N 1.163 121.625 120.400 0.104 0.000 2.178 163 D HA -0.049 4.345 4.640 -0.409 0.000 0.201 163 D C 2.100 178.455 176.300 0.092 0.000 0.980 163 D CA 0.629 54.676 54.000 0.078 0.000 0.842 163 D CB -0.194 40.630 40.800 0.040 0.000 0.948 163 D HN 0.277 nan 8.370 nan 0.000 0.472 164 I N 0.563 121.211 120.570 0.130 0.000 2.090 164 I HA -0.221 3.703 4.170 -0.409 0.000 0.236 164 I C 2.387 178.671 176.117 0.278 0.000 1.064 164 I CA 0.778 62.189 61.300 0.184 0.000 1.324 164 I CB -1.445 36.665 38.000 0.183 0.000 1.044 164 I HN -0.045 nan 8.210 nan 0.000 0.399 165 F N 2.095 122.132 119.950 0.146 0.000 2.085 165 F HA -0.306 3.976 4.527 -0.408 0.000 0.299 165 F C 2.919 178.808 175.800 0.149 0.000 1.096 165 F CA 1.973 60.069 58.000 0.160 0.000 1.227 165 F CB -0.295 38.760 39.000 0.092 0.000 0.983 165 F HN -0.033 nan 8.300 nan 0.000 0.482 166 R N -0.214 120.471 120.500 0.309 0.000 2.091 166 R HA -0.201 3.894 4.340 -0.409 0.000 0.238 166 R C 2.470 178.762 176.300 -0.012 0.000 1.136 166 R CA 1.359 57.559 56.100 0.167 0.000 0.959 166 R CB -0.462 29.916 30.300 0.130 0.000 0.856 166 R HN 0.202 nan 8.270 nan 0.000 0.437 167 R N 0.167 120.604 120.500 -0.106 0.000 2.105 167 R HA -0.167 3.927 4.340 -0.409 0.000 0.239 167 R C 1.785 177.840 176.300 -0.408 0.000 1.135 167 R CA 1.715 57.629 56.100 -0.310 0.000 0.967 167 R CB -0.378 29.620 30.300 -0.503 0.000 0.861 167 R HN 0.371 nan 8.270 nan 0.000 0.442 168 Y N -0.736 119.488 120.300 -0.125 0.000 2.490 168 Y HA 0.013 4.317 4.550 -0.409 0.000 0.285 168 Y C 0.876 176.666 175.900 -0.183 0.000 1.117 168 Y CA 0.154 58.159 58.100 -0.158 0.000 1.262 168 Y CB 0.019 38.361 38.460 -0.197 0.000 1.043 168 Y HN -0.058 nan 8.280 nan 0.000 0.553 169 D N 0.536 120.868 120.400 -0.113 0.000 2.767 169 D HA -0.015 4.380 4.640 -0.409 0.000 0.231 169 D C 1.372 177.664 176.300 -0.012 0.000 1.105 169 D CA 0.347 54.300 54.000 -0.079 0.000 1.024 169 D CB -0.058 40.709 40.800 -0.055 0.000 1.123 169 D HN 0.344 nan 8.370 nan 0.000 0.470 170 T N -1.893 112.653 114.554 -0.012 0.000 2.833 170 T HA -0.222 3.883 4.350 -0.409 0.000 0.269 170 T C 1.681 176.387 174.700 0.011 0.000 1.054 170 T CA 1.047 63.142 62.100 -0.008 0.000 1.135 170 T CB -0.097 68.766 68.868 -0.008 0.000 0.869 170 T HN 0.135 nan 8.240 nan 0.000 0.466 171 D N 1.034 121.450 120.400 0.025 0.000 2.178 171 D HA -0.123 4.271 4.640 -0.409 0.000 0.201 171 D C 0.703 177.025 176.300 0.037 0.000 0.980 171 D CA 0.833 54.854 54.000 0.035 0.000 0.842 171 D CB -0.143 40.689 40.800 0.054 0.000 0.948 171 D HN 0.381 nan 8.370 nan 0.000 0.472 172 Q N -0.259 119.571 119.800 0.051 0.000 2.464 172 Q HA -0.149 3.946 4.340 -0.409 0.000 0.286 172 Q C -0.628 175.415 176.000 0.071 0.000 1.343 172 Q CA 1.100 56.940 55.803 0.060 0.000 0.772 172 Q CB -2.106 26.653 28.738 0.035 0.000 1.160 172 Q HN 0.687 nan 8.270 nan 0.000 0.422 173 D N -1.950 118.515 120.400 0.108 0.000 2.520 173 D HA 0.240 4.634 4.640 -0.409 0.000 0.223 173 D C 1.103 177.505 176.300 0.168 0.000 1.186 173 D CA 0.563 54.616 54.000 0.088 0.000 0.821 173 D CB 0.141 40.969 40.800 0.047 0.000 1.072 173 D HN 0.421 nan 8.370 nan 0.000 0.518 174 G N 0.279 109.262 108.800 0.305 0.000 2.160 174 G HA2 -0.276 3.439 3.960 -0.409 0.000 0.251 174 G HA3 -0.276 3.439 3.960 -0.409 0.000 0.251 174 G C -0.726 174.610 174.900 0.727 0.000 1.008 174 G CA 0.154 45.537 45.100 0.471 0.000 0.724 174 G HN 0.230 nan 8.290 nan 0.000 0.514 175 W N 0.512 121.982 121.300 0.284 0.000 2.538 175 W HA 0.613 5.028 4.660 -0.409 0.000 0.291 175 W C 0.175 176.746 176.519 0.087 0.000 1.020 175 W CA -1.702 55.766 57.345 0.205 0.000 1.375 175 W CB 0.008 29.535 29.460 0.111 0.000 1.247 175 W HN 0.392 nan 8.180 nan 0.000 0.377 176 I N 0.704 121.333 120.570 0.098 0.000 2.612 176 I HA 0.571 4.496 4.170 -0.409 0.000 0.295 176 I C 0.132 176.212 176.117 -0.061 0.000 1.011 176 I CA -0.549 60.696 61.300 -0.092 0.000 1.326 176 I CB 1.258 39.038 38.000 -0.367 0.000 1.427 176 I HN 0.414 nan 8.210 nan 0.000 0.537 177 Q N 4.743 124.513 119.800 -0.050 0.000 2.616 177 Q HA 0.616 4.711 4.340 -0.409 0.000 0.250 177 Q C -1.052 174.918 176.000 -0.050 0.000 0.991 177 Q CA -0.913 54.857 55.803 -0.054 0.000 0.707 177 Q CB 1.310 30.029 28.738 -0.032 0.000 1.247 177 Q HN 0.734 nan 8.270 nan 0.000 0.491 178 V N 0.037 119.917 119.914 -0.058 0.000 2.863 178 V HA 0.690 4.565 4.120 -0.409 0.000 0.307 178 V C 0.608 176.692 176.094 -0.016 0.000 1.061 178 V CA -0.272 61.998 62.300 -0.050 0.000 1.024 178 V CB 1.302 33.091 31.823 -0.055 0.000 1.049 178 V HN 0.813 nan 8.190 nan 0.000 0.471 179 S N 1.659 117.360 115.700 0.003 0.000 2.646 179 S HA 0.314 4.539 4.470 -0.409 0.000 0.273 179 S C 0.818 175.482 174.600 0.106 0.000 1.168 179 S CA 0.224 58.449 58.200 0.041 0.000 1.013 179 S CB 0.313 63.539 63.200 0.044 0.000 1.098 179 S HN 0.931 nan 8.310 nan 0.000 0.544 180 Y N 0.963 121.264 120.300 0.003 0.000 2.133 180 Y HA 0.004 4.309 4.550 -0.409 0.000 0.287 180 Y C 2.529 178.495 175.900 0.110 0.000 1.134 180 Y CA 2.155 60.286 58.100 0.052 0.000 1.133 180 Y CB -0.649 37.821 38.460 0.017 0.000 0.987 180 Y HN 0.676 nan 8.280 nan 0.000 0.502 181 E N 0.556 120.742 120.200 -0.024 0.000 2.070 181 E HA -0.272 3.833 4.350 -0.409 0.000 0.197 181 E C 2.062 178.595 176.600 -0.111 0.000 1.004 181 E CA 2.042 58.379 56.400 -0.104 0.000 0.805 181 E CB -0.337 29.360 29.700 -0.006 0.000 0.744 181 E HN 0.716 nan 8.360 nan 0.000 0.451 182 Q N -0.767 118.990 119.800 -0.070 0.000 2.083 182 Q HA -0.158 3.936 4.340 -0.409 0.000 0.198 182 Q C 2.162 178.070 176.000 -0.154 0.000 0.969 182 Q CA 1.226 56.956 55.803 -0.120 0.000 0.838 182 Q CB -0.432 28.232 28.738 -0.124 0.000 0.900 182 Q HN 0.339 nan 8.270 nan 0.000 0.436 183 Y N 1.808 121.982 120.300 -0.210 0.000 2.151 183 Y HA -0.253 4.052 4.550 -0.409 0.000 0.284 183 Y C 1.784 177.524 175.900 -0.268 0.000 1.166 183 Y CA 1.421 59.396 58.100 -0.208 0.000 1.163 183 Y CB -0.201 38.184 38.460 -0.125 0.000 0.974 183 Y HN -0.010 nan 8.280 nan 0.000 0.511 184 L N -0.949 120.065 121.223 -0.348 0.000 2.005 184 L HA -0.214 3.881 4.340 -0.409 0.000 0.207 184 L C 2.462 179.173 176.870 -0.265 0.000 1.072 184 L CA 1.501 56.098 54.840 -0.405 0.000 0.744 184 L CB -0.900 41.009 42.059 -0.250 0.000 0.895 184 L HN 0.048 nan 8.230 nan 0.000 0.433 185 S N -0.641 114.970 115.700 -0.149 0.000 2.481 185 S HA -0.264 3.961 4.470 -0.409 0.000 0.253 185 S C 1.661 176.214 174.600 -0.078 0.000 0.998 185 S CA 1.851 60.010 58.200 -0.068 0.000 0.972 185 S CB -0.210 62.963 63.200 -0.045 0.000 0.751 185 S HN 0.422 nan 8.310 nan 0.000 0.515 186 M N -0.598 118.884 119.600 -0.196 0.000 2.627 186 M HA 0.140 4.375 4.480 -0.409 0.000 0.236 186 M C 1.127 177.290 176.300 -0.229 0.000 1.483 186 M CA 0.491 55.668 55.300 -0.205 0.000 1.139 186 M CB 0.585 32.998 32.600 -0.311 0.000 1.399 186 M HN 0.112 nan 8.290 nan 0.000 0.549 187 V N 0.148 119.800 119.914 -0.437 0.000 3.129 187 V HA -0.004 3.870 4.120 -0.409 0.000 0.259 187 V C 0.906 176.738 176.094 -0.436 0.000 1.116 187 V CA 1.010 63.008 62.300 -0.502 0.000 1.127 187 V CB -0.652 30.698 31.823 -0.789 0.000 0.742 187 V HN 0.379 nan 8.190 nan 0.000 0.474 188 F N 0.221 120.097 119.950 -0.122 0.000 2.819 188 F HA 0.337 4.618 4.527 -0.410 0.000 0.294 188 F C 1.258 177.028 175.800 -0.050 0.000 1.166 188 F CA -0.392 57.563 58.000 -0.075 0.000 1.374 188 F CB 0.157 39.108 39.000 -0.082 0.000 0.956 188 F HN -0.001 nan 8.300 nan 0.000 0.509 189 S N 0.000 115.747 115.700 0.079 0.000 2.498 189 S HA 0.000 4.225 4.470 -0.409 0.000 0.327 189 S CA 0.000 58.235 58.200 0.059 0.000 1.107 189 S CB 0.000 63.222 63.200 0.037 0.000 0.593 189 S HN 0.000 nan 8.310 nan 0.000 0.517