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 2g2d_1_A DATA FIRST_RESID 29 DATA SEQUENCE TDARLVAYAD CDEANAAIGA ALALGHPDTQ ITDVLRQIQN DLFDAGADLS DATA SEQUENCE TPIVENPKHP PLRIAQSYID RLEGWCDAYN AGLPALKSFV LPGGSPLSAL DATA SEQUENCE LHVARTVVRR AERSAWAAVD AHPEGVSVLP AKYLNRLSDL LFILSRVANP DATA SEQUENCE DGDVLWRPGG 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 29 T HA 0.000 nan 4.350 nan 0.000 0.228 29 T C 0.000 174.724 174.700 0.040 0.000 1.109 29 T CA 0.000 62.118 62.100 0.030 0.000 1.349 29 T CB 0.000 68.882 68.868 0.024 0.000 0.612 30 D N 2.081 122.507 120.400 0.044 0.000 2.455 30 D HA 0.433 5.073 4.640 -0.000 0.000 0.241 30 D C 1.559 177.907 176.300 0.080 0.000 1.138 30 D CA 0.775 54.814 54.000 0.066 0.000 0.877 30 D CB 1.646 42.471 40.800 0.042 0.000 1.187 30 D HN 0.572 nan 8.370 nan 0.000 0.451 31 A N 5.641 128.533 122.820 0.119 0.000 1.978 31 A HA -0.197 4.123 4.320 -0.000 0.000 0.220 31 A C 2.177 179.825 177.584 0.106 0.000 1.170 31 A CA 1.138 53.239 52.037 0.107 0.000 0.636 31 A CB -0.115 18.949 19.000 0.108 0.000 0.810 31 A HN 0.698 nan 8.150 nan 0.000 0.448 32 R N -1.220 119.345 120.500 0.109 0.000 2.090 32 R HA -0.021 4.319 4.340 -0.000 0.000 0.228 32 R C 1.836 178.176 176.300 0.067 0.000 1.110 32 R CA 1.148 57.285 56.100 0.062 0.000 0.973 32 R CB -0.444 29.852 30.300 -0.005 0.000 0.869 32 R HN 0.403 nan 8.270 nan 0.000 0.440 33 L N 0.111 121.368 121.223 0.056 0.000 2.056 33 L HA -0.138 4.202 4.340 -0.000 0.000 0.207 33 L C 2.313 179.256 176.870 0.121 0.000 1.078 33 L CA 1.354 56.241 54.840 0.078 0.000 0.749 33 L CB -0.578 41.506 42.059 0.042 0.000 0.901 33 L HN -0.057 nan 8.230 nan 0.000 0.433 34 V N -0.452 119.512 119.914 0.082 0.000 2.307 34 V HA -0.271 3.849 4.120 -0.000 0.000 0.245 34 V C 2.688 178.816 176.094 0.055 0.000 1.045 34 V CA 1.606 63.945 62.300 0.064 0.000 1.024 34 V CB -1.159 30.694 31.823 0.049 0.000 0.651 34 V HN 0.480 nan 8.190 nan 0.000 0.449 35 A N -0.710 122.145 122.820 0.059 0.000 1.908 35 A HA -0.290 4.030 4.320 -0.000 0.000 0.218 35 A C 2.180 179.780 177.584 0.026 0.000 1.181 35 A CA 2.231 54.287 52.037 0.032 0.000 0.627 35 A CB -0.827 18.190 19.000 0.027 0.000 0.818 35 A HN 0.679 nan 8.150 nan 0.000 0.445 36 Y N 0.681 120.953 120.300 -0.046 0.000 2.145 36 Y HA -0.112 4.438 4.550 -0.000 0.000 0.286 36 Y C 2.592 178.462 175.900 -0.051 0.000 1.145 36 Y CA 1.447 59.506 58.100 -0.067 0.000 1.148 36 Y CB -0.624 37.789 38.460 -0.078 0.000 0.981 36 Y HN 0.291 nan 8.280 nan 0.000 0.507 37 A N 0.116 122.873 122.820 -0.106 0.000 1.933 37 A HA -0.178 4.142 4.320 -0.000 0.000 0.218 37 A C 1.896 179.378 177.584 -0.170 0.000 1.175 37 A CA 1.939 53.872 52.037 -0.173 0.000 0.628 37 A CB -0.801 18.205 19.000 0.011 0.000 0.814 37 A HN 0.566 nan 8.150 nan 0.000 0.444 38 D N -0.729 119.610 120.400 -0.101 0.000 2.178 38 D HA -0.095 4.545 4.640 -0.000 0.000 0.202 38 D C 1.921 178.162 176.300 -0.099 0.000 0.974 38 D CA 1.007 54.965 54.000 -0.071 0.000 0.841 38 D CB -0.530 40.252 40.800 -0.031 0.000 0.953 38 D HN 0.424 nan 8.370 nan 0.000 0.478 39 C N 0.658 119.867 119.300 -0.152 0.000 2.440 39 C HA -0.126 4.334 4.460 -0.000 0.000 0.278 39 C C 2.405 177.295 174.990 -0.166 0.000 1.295 39 C CA 0.560 59.492 59.018 -0.143 0.000 1.738 39 C CB -0.580 27.055 27.740 -0.175 0.000 1.987 39 C HN 0.346 nan 8.230 nan 0.000 0.492 40 D N 0.497 120.723 120.400 -0.290 0.000 2.117 40 D HA -0.155 4.485 4.640 -0.000 0.000 0.198 40 D C 2.152 178.385 176.300 -0.111 0.000 0.982 40 D CA 1.411 55.268 54.000 -0.239 0.000 0.828 40 D CB -0.361 40.216 40.800 -0.372 0.000 0.967 40 D HN 0.600 nan 8.370 nan 0.000 0.464 41 E N -0.547 119.595 120.200 -0.097 0.000 2.077 41 E HA -0.158 4.192 4.350 -0.000 0.000 0.193 41 E C 1.983 178.568 176.600 -0.024 0.000 0.989 41 E CA 1.012 57.385 56.400 -0.045 0.000 0.800 41 E CB -0.148 29.532 29.700 -0.034 0.000 0.746 41 E HN 0.302 nan 8.360 nan 0.000 0.452 42 A N 1.204 124.009 122.820 -0.024 0.000 1.902 42 A HA -0.218 4.102 4.320 -0.000 0.000 0.217 42 A C 2.037 179.628 177.584 0.012 0.000 1.181 42 A CA 1.619 53.657 52.037 0.002 0.000 0.623 42 A CB -0.703 18.303 19.000 0.011 0.000 0.818 42 A HN 0.258 nan 8.150 nan 0.000 0.443 43 N N 0.465 119.168 118.700 0.004 0.000 2.120 43 N HA -0.103 4.637 4.740 -0.000 0.000 0.188 43 N C 1.764 177.287 175.510 0.023 0.000 1.024 43 N CA 1.681 54.747 53.050 0.026 0.000 0.852 43 N CB -0.418 38.086 38.487 0.029 0.000 1.003 43 N HN 0.381 nan 8.380 nan 0.000 0.424 44 A N 0.270 123.095 122.820 0.009 0.000 1.969 44 A HA 0.096 4.416 4.320 -0.000 0.000 0.218 44 A C 2.326 179.917 177.584 0.013 0.000 1.169 44 A CA 1.736 53.780 52.037 0.012 0.000 0.635 44 A CB -0.847 18.156 19.000 0.005 0.000 0.810 44 A HN 0.372 nan 8.150 nan 0.000 0.445 45 A N 0.036 122.862 122.820 0.011 0.000 1.933 45 A HA -0.062 4.258 4.320 -0.000 0.000 0.218 45 A C 2.076 179.667 177.584 0.012 0.000 1.175 45 A CA 1.455 53.499 52.037 0.013 0.000 0.628 45 A CB -0.549 18.460 19.000 0.015 0.000 0.814 45 A HN 0.503 nan 8.150 nan 0.000 0.444 46 I N -0.408 120.172 120.570 0.016 0.000 2.315 46 I HA -0.174 3.996 4.170 -0.000 0.000 0.248 46 I C 2.683 178.807 176.117 0.013 0.000 1.117 46 I CA 1.015 62.323 61.300 0.014 0.000 1.404 46 I CB -0.643 37.373 38.000 0.027 0.000 1.071 46 I HN 0.399 nan 8.210 nan 0.000 0.419 47 G N 0.684 109.495 108.800 0.019 0.000 2.442 47 G HA2 -0.253 3.707 3.960 -0.000 0.000 0.219 47 G HA3 -0.253 3.707 3.960 -0.000 0.000 0.219 47 G C 1.852 176.762 174.900 0.017 0.000 1.141 47 G CA 0.875 45.986 45.100 0.019 0.000 0.763 47 G HN 0.493 nan 8.290 nan 0.000 0.554 48 A N 1.095 123.924 122.820 0.014 0.000 1.898 48 A HA 0.337 4.657 4.320 -0.000 0.000 0.216 48 A C 2.821 180.409 177.584 0.007 0.000 1.181 48 A CA 2.067 54.111 52.037 0.011 0.000 0.620 48 A CB -0.749 18.256 19.000 0.008 0.000 0.819 48 A HN 0.752 nan 8.150 nan 0.000 0.442 49 A N -0.153 122.668 122.820 0.001 0.000 1.883 49 A HA -0.085 4.235 4.320 -0.000 0.000 0.217 49 A C 2.175 179.759 177.584 0.000 0.000 1.186 49 A CA 1.600 53.631 52.037 -0.010 0.000 0.624 49 A CB -0.639 18.349 19.000 -0.019 0.000 0.822 49 A HN 0.466 nan 8.150 nan 0.000 0.444 50 L N -1.010 120.218 121.223 0.009 0.000 2.056 50 L HA -0.161 4.179 4.340 -0.000 0.000 0.207 50 L C 3.019 179.925 176.870 0.059 0.000 1.078 50 L CA 1.112 55.965 54.840 0.022 0.000 0.749 50 L CB -0.376 41.691 42.059 0.012 0.000 0.901 50 L HN 0.437 nan 8.230 nan 0.000 0.433 51 A N -0.727 122.126 122.820 0.054 0.000 1.970 51 A HA 0.023 4.343 4.320 -0.000 0.000 0.216 51 A C 2.042 179.704 177.584 0.131 0.000 1.170 51 A CA 1.038 53.123 52.037 0.080 0.000 0.645 51 A CB -0.200 18.829 19.000 0.048 0.000 0.816 51 A HN 0.393 nan 8.150 nan 0.000 0.447 52 L N -2.022 119.236 121.223 0.058 0.000 2.701 52 L HA 0.221 4.561 4.340 -0.000 0.000 0.238 52 L C 2.178 178.917 176.870 -0.218 0.000 1.106 52 L CA 0.542 55.359 54.840 -0.039 0.000 0.898 52 L CB 0.247 42.280 42.059 -0.043 0.000 1.188 52 L HN 0.407 nan 8.230 nan 0.000 0.508 53 G N -2.045 106.695 108.800 -0.099 0.000 2.986 53 G HA2 -0.008 3.952 3.960 -0.000 0.000 0.213 53 G HA3 -0.008 3.952 3.960 -0.000 0.000 0.213 53 G C 0.297 175.166 174.900 -0.051 0.000 1.156 53 G CA -0.233 44.791 45.100 -0.128 0.000 0.763 53 G HN 0.591 nan 8.290 nan 0.000 0.547 54 H N 0.752 119.810 119.070 -0.020 0.000 2.592 54 H HA -0.124 4.432 4.556 -0.000 0.000 0.323 54 H C -1.801 173.511 175.328 -0.026 0.000 1.117 54 H CA -0.239 55.797 56.048 -0.020 0.000 1.120 54 H CB -1.279 28.474 29.762 -0.015 0.000 1.561 54 H HN 0.410 nan 8.280 nan 0.000 0.409 55 P HA 0.030 nan 4.420 nan 0.000 0.274 55 P C 0.247 177.552 177.300 0.008 0.000 1.237 55 P CA -0.201 62.907 63.100 0.014 0.000 0.793 55 P CB 0.985 32.671 31.700 -0.024 0.000 0.977 56 D N -0.419 119.978 120.400 -0.005 0.000 2.372 56 D HA -0.004 4.636 4.640 -0.000 0.000 0.243 56 D C 1.020 177.311 176.300 -0.014 0.000 1.297 56 D CA -0.166 53.831 54.000 -0.005 0.000 0.958 56 D CB -0.849 39.950 40.800 -0.002 0.000 1.114 56 D HN 0.241 nan 8.370 nan 0.000 0.496 57 T N -1.175 113.372 114.554 -0.012 0.000 2.720 57 T HA -0.252 4.098 4.350 -0.000 0.000 0.268 57 T C 1.678 176.366 174.700 -0.020 0.000 1.037 57 T CA 1.812 63.903 62.100 -0.015 0.000 1.144 57 T CB -0.397 68.465 68.868 -0.010 0.000 0.864 57 T HN 0.577 nan 8.240 nan 0.000 0.444 58 Q N 0.231 120.024 119.800 -0.012 0.000 2.020 58 Q HA -0.119 4.221 4.340 -0.000 0.000 0.202 58 Q C 2.262 178.235 176.000 -0.046 0.000 0.982 58 Q CA 1.364 57.161 55.803 -0.009 0.000 0.838 58 Q CB -0.153 28.603 28.738 0.030 0.000 0.899 58 Q HN 0.351 nan 8.270 nan 0.000 0.423 59 I N 0.834 121.369 120.570 -0.059 0.000 2.286 59 I HA -0.227 3.943 4.170 -0.000 0.000 0.248 59 I C 2.238 178.275 176.117 -0.133 0.000 1.115 59 I CA 1.434 62.649 61.300 -0.141 0.000 1.392 59 I CB -1.499 36.419 38.000 -0.136 0.000 1.065 59 I HN 0.318 nan 8.210 nan 0.000 0.418 60 T N 0.901 115.408 114.554 -0.079 0.000 2.684 60 T HA -0.181 4.169 4.350 -0.000 0.000 0.267 60 T C 1.537 176.198 174.700 -0.066 0.000 1.036 60 T CA 1.667 63.731 62.100 -0.059 0.000 1.148 60 T CB -0.243 68.605 68.868 -0.033 0.000 0.863 60 T HN 0.309 nan 8.240 nan 0.000 0.436 61 D N 0.670 121.030 120.400 -0.066 0.000 2.144 61 D HA -0.055 4.585 4.640 -0.000 0.000 0.199 61 D C 2.267 178.505 176.300 -0.104 0.000 0.984 61 D CA 0.648 54.615 54.000 -0.055 0.000 0.834 61 D CB -0.452 40.328 40.800 -0.032 0.000 0.955 61 D HN 0.213 nan 8.370 nan 0.000 0.465 62 V N 1.262 121.035 119.914 -0.234 0.000 2.270 62 V HA -0.207 3.913 4.120 -0.000 0.000 0.245 62 V C 2.700 178.650 176.094 -0.240 0.000 1.043 62 V CA 1.130 63.145 62.300 -0.475 0.000 1.014 62 V CB -0.476 30.914 31.823 -0.722 0.000 0.645 62 V HN 0.180 nan 8.190 nan 0.000 0.447 63 L N -0.553 120.570 121.223 -0.168 0.000 2.083 63 L HA -0.198 4.142 4.340 -0.000 0.000 0.209 63 L C 2.756 179.624 176.870 -0.003 0.000 1.083 63 L CA 1.665 56.463 54.840 -0.071 0.000 0.752 63 L CB -0.608 41.408 42.059 -0.072 0.000 0.899 63 L HN 0.263 nan 8.230 nan 0.000 0.433 64 R N -0.491 120.004 120.500 -0.008 0.000 2.092 64 R HA -0.199 4.140 4.340 -0.000 0.000 0.231 64 R C 2.294 178.630 176.300 0.061 0.000 1.119 64 R CA 1.170 57.283 56.100 0.022 0.000 0.970 64 R CB -0.253 30.053 30.300 0.009 0.000 0.864 64 R HN 0.228 nan 8.270 nan 0.000 0.440 65 Q N 1.212 121.063 119.800 0.086 0.000 2.119 65 Q HA -0.060 4.279 4.340 -0.000 0.000 0.201 65 Q C 1.771 177.899 176.000 0.213 0.000 0.972 65 Q CA 1.504 57.406 55.803 0.164 0.000 0.847 65 Q CB -0.091 28.823 28.738 0.293 0.000 0.903 65 Q HN 0.357 nan 8.270 nan 0.000 0.433 66 I N 0.173 120.880 120.570 0.228 0.000 2.315 66 I HA -0.290 3.880 4.170 -0.000 0.000 0.248 66 I C 2.358 178.602 176.117 0.211 0.000 1.117 66 I CA 1.160 62.632 61.300 0.287 0.000 1.404 66 I CB -0.294 37.850 38.000 0.241 0.000 1.071 66 I HN 0.317 nan 8.210 nan 0.000 0.419 67 Q N 0.262 120.146 119.800 0.139 0.000 2.124 67 Q HA -0.223 4.116 4.340 -0.000 0.000 0.202 67 Q C 2.059 178.141 176.000 0.137 0.000 0.977 67 Q CA 1.336 57.209 55.803 0.117 0.000 0.850 67 Q CB -0.350 28.434 28.738 0.076 0.000 0.901 67 Q HN 0.543 nan 8.270 nan 0.000 0.429 68 N N 0.762 119.535 118.700 0.121 0.000 2.120 68 N HA -0.158 4.582 4.740 -0.000 0.000 0.188 68 N C 1.064 176.682 175.510 0.180 0.000 1.024 68 N CA 1.229 54.350 53.050 0.118 0.000 0.852 68 N CB 0.121 38.651 38.487 0.072 0.000 1.003 68 N HN 0.187 nan 8.380 nan 0.000 0.424 69 D N 0.980 121.484 120.400 0.173 0.000 2.144 69 D HA -0.083 4.557 4.640 -0.000 0.000 0.200 69 D C 2.099 178.399 176.300 -0.000 0.000 0.978 69 D CA 0.434 54.517 54.000 0.139 0.000 0.833 69 D CB -0.287 40.576 40.800 0.106 0.000 0.961 69 D HN 0.313 nan 8.370 nan 0.000 0.470 70 L N -0.248 121.023 121.223 0.079 0.000 2.141 70 L HA -0.119 4.221 4.340 -0.000 0.000 0.209 70 L C 2.271 179.171 176.870 0.050 0.000 1.094 70 L CA 0.484 55.353 54.840 0.050 0.000 0.763 70 L CB -0.296 41.825 42.059 0.103 0.000 0.908 70 L HN -0.028 nan 8.230 nan 0.000 0.437 71 F N 1.341 121.291 119.950 -0.001 0.000 2.113 71 F HA -0.239 4.288 4.527 -0.000 0.000 0.297 71 F C 2.135 177.946 175.800 0.019 0.000 1.103 71 F CA 1.764 59.776 58.000 0.020 0.000 1.248 71 F CB -0.112 38.910 39.000 0.037 0.000 0.999 71 F HN 0.102 nan 8.300 nan 0.000 0.475 72 D N 0.664 121.181 120.400 0.195 0.000 2.123 72 D HA -0.189 4.451 4.640 -0.000 0.000 0.196 72 D C 2.384 178.606 176.300 -0.129 0.000 0.992 72 D CA 1.544 55.579 54.000 0.057 0.000 0.833 72 D CB -0.809 40.053 40.800 0.104 0.000 0.954 72 D HN 0.393 nan 8.370 nan 0.000 0.455 73 A N 0.685 123.399 122.820 -0.177 0.000 1.902 73 A HA -0.033 4.287 4.320 -0.000 0.000 0.217 73 A C 2.381 179.889 177.584 -0.128 0.000 1.181 73 A CA 2.146 54.061 52.037 -0.203 0.000 0.623 73 A CB -1.106 17.773 19.000 -0.201 0.000 0.818 73 A HN 0.312 nan 8.150 nan 0.000 0.443 74 G N -0.534 108.195 108.800 -0.119 0.000 2.421 74 G HA2 0.010 3.970 3.960 -0.000 0.000 0.216 74 G HA3 0.010 3.970 3.960 -0.000 0.000 0.216 74 G C 1.785 176.724 174.900 0.065 0.000 1.171 74 G CA 1.479 46.583 45.100 0.007 0.000 0.775 74 G HN 0.810 nan 8.290 nan 0.000 0.543 75 A N 0.787 123.513 122.820 -0.156 0.000 1.908 75 A HA -0.131 4.189 4.320 -0.000 0.000 0.218 75 A C 2.125 179.639 177.584 -0.116 0.000 1.181 75 A CA 2.254 54.178 52.037 -0.188 0.000 0.627 75 A CB -0.582 18.288 19.000 -0.217 0.000 0.818 75 A HN 0.370 nan 8.150 nan 0.000 0.445 76 D N 0.123 120.461 120.400 -0.104 0.000 2.078 76 D HA -0.130 4.509 4.640 -0.000 0.000 0.193 76 D C 1.936 178.190 176.300 -0.076 0.000 0.990 76 D CA 1.458 55.402 54.000 -0.094 0.000 0.827 76 D CB -0.314 40.407 40.800 -0.133 0.000 0.975 76 D HN 0.411 nan 8.370 nan 0.000 0.451 77 L N 0.698 121.885 121.223 -0.061 0.000 2.079 77 L HA -0.189 4.151 4.340 -0.000 0.000 0.210 77 L C 2.703 179.553 176.870 -0.033 0.000 1.081 77 L CA 1.568 56.388 54.840 -0.033 0.000 0.752 77 L CB -0.487 41.570 42.059 -0.004 0.000 0.896 77 L HN 0.124 nan 8.230 nan 0.000 0.433 78 S N -2.440 113.224 115.700 -0.059 0.000 2.436 78 S HA -0.045 4.425 4.470 -0.000 0.000 0.228 78 S C 1.030 175.544 174.600 -0.144 0.000 1.014 78 S CA 0.335 58.451 58.200 -0.141 0.000 0.950 78 S CB -0.488 62.510 63.200 -0.336 0.000 0.784 78 S HN 0.286 nan 8.310 nan 0.000 0.504 79 T N 5.598 120.081 114.554 -0.118 0.000 2.727 79 T HA 0.423 4.773 4.350 -0.000 0.000 0.298 79 T C -2.630 172.023 174.700 -0.078 0.000 0.942 79 T CA -1.363 60.676 62.100 -0.102 0.000 0.997 79 T CB 1.278 70.097 68.868 -0.081 0.000 0.917 79 T HN 0.308 nan 8.240 nan 0.000 0.487 80 P HA 0.191 nan 4.420 nan 0.000 0.269 80 P C -0.129 177.147 177.300 -0.040 0.000 1.209 80 P CA -0.375 62.673 63.100 -0.086 0.000 0.776 80 P CB 0.765 32.394 31.700 -0.118 0.000 0.876 81 I N 2.277 122.830 120.570 -0.029 0.000 2.588 81 I HA 0.086 4.256 4.170 -0.000 0.000 0.283 81 I C 0.838 176.956 176.117 0.001 0.000 1.119 81 I CA -0.188 61.108 61.300 -0.006 0.000 1.419 81 I CB 0.687 38.684 38.000 -0.005 0.000 1.394 81 I HN 0.166 nan 8.210 nan 0.000 0.562 82 V N 2.938 122.862 119.914 0.016 0.000 2.769 82 V HA 0.515 4.635 4.120 -0.000 0.000 0.312 82 V C -0.221 175.875 176.094 0.004 0.000 1.061 82 V CA -0.990 61.321 62.300 0.018 0.000 0.931 82 V CB 1.887 33.741 31.823 0.051 0.000 1.010 82 V HN 0.542 nan 8.190 nan 0.000 0.433 83 E N 2.683 122.883 120.200 0.000 0.000 2.338 83 E HA 0.199 4.548 4.350 -0.000 0.000 0.272 83 E C -0.117 176.474 176.600 -0.016 0.000 1.029 83 E CA 0.139 56.535 56.400 -0.008 0.000 0.872 83 E CB 0.431 30.129 29.700 -0.004 0.000 1.015 83 E HN 0.847 nan 8.360 nan 0.000 0.417 84 N N 1.986 120.669 118.700 -0.028 0.000 2.686 84 N HA -0.129 4.611 4.740 -0.000 0.000 0.261 84 N C -2.268 173.207 175.510 -0.059 0.000 1.001 84 N CA 0.373 53.399 53.050 -0.040 0.000 0.764 84 N CB -1.283 37.190 38.487 -0.024 0.000 0.898 84 N HN 0.375 nan 8.380 nan 0.000 0.544 85 P HA 0.024 nan 4.420 nan 0.000 0.266 85 P C 0.433 177.608 177.300 -0.208 0.000 1.195 85 P CA 0.135 63.110 63.100 -0.208 0.000 0.768 85 P CB 0.873 32.282 31.700 -0.486 0.000 0.838 86 K N 0.657 121.000 120.400 -0.094 0.000 2.374 86 K HA 0.048 4.368 4.320 -0.000 0.000 0.196 86 K C 1.091 177.684 176.600 -0.011 0.000 1.023 86 K CA 0.034 56.301 56.287 -0.032 0.000 1.103 86 K CB -0.051 32.468 32.500 0.033 0.000 0.848 86 K HN 0.677 nan 8.250 nan 0.000 0.528 87 H N -0.360 118.707 119.070 -0.004 0.000 2.595 87 H HA 0.389 4.945 4.556 -0.000 0.000 0.346 87 H C -2.957 172.372 175.328 0.001 0.000 1.181 87 H CA -2.934 53.112 56.048 -0.002 0.000 1.242 87 H CB 0.276 30.035 29.762 -0.004 0.000 1.652 87 H HN -0.290 nan 8.280 nan 0.000 0.548 88 P HA 0.147 nan 4.420 nan 0.000 0.271 88 P C -2.303 175.045 177.300 0.079 0.000 1.226 88 P CA -0.940 62.177 63.100 0.028 0.000 0.765 88 P CB 0.264 32.000 31.700 0.061 0.000 0.835 89 P HA 0.143 nan 4.420 nan 0.000 0.275 89 P C -1.067 176.273 177.300 0.066 0.000 1.228 89 P CA -0.296 62.828 63.100 0.040 0.000 0.786 89 P CB 0.802 32.479 31.700 -0.038 0.000 0.927 90 L N 4.286 125.553 121.223 0.074 0.000 2.387 90 L HA 0.397 4.737 4.340 -0.000 0.000 0.259 90 L C -0.357 176.507 176.870 -0.010 0.000 1.050 90 L CA -0.231 54.642 54.840 0.056 0.000 0.922 90 L CB -0.163 41.945 42.059 0.082 0.000 1.280 90 L HN 0.279 nan 8.230 nan 0.000 0.449 91 R N 4.188 124.658 120.500 -0.050 0.000 2.744 91 R HA 0.524 4.864 4.340 -0.000 0.000 0.279 91 R C -0.777 175.346 176.300 -0.296 0.000 0.977 91 R CA -1.006 55.014 56.100 -0.133 0.000 0.906 91 R CB 2.256 32.502 30.300 -0.089 0.000 1.197 91 R HN 0.317 nan 8.270 nan 0.000 0.463 92 I N 1.938 122.247 120.570 -0.435 0.000 2.556 92 I HA 0.134 4.304 4.170 -0.000 0.000 0.284 92 I C 0.821 176.646 176.117 -0.486 0.000 1.114 92 I CA 0.148 60.953 61.300 -0.826 0.000 1.418 92 I CB 0.545 38.179 38.000 -0.611 0.000 1.394 92 I HN 0.595 nan 8.210 nan 0.000 0.552 93 A N 5.319 127.874 122.820 -0.442 0.000 2.322 93 A HA 0.408 4.728 4.320 -0.000 0.000 0.327 93 A C 0.858 178.487 177.584 0.075 0.000 1.134 93 A CA -0.486 51.528 52.037 -0.039 0.000 0.831 93 A CB 1.066 20.134 19.000 0.114 0.000 1.288 93 A HN 0.626 nan 8.150 nan 0.000 0.472 94 Q N 0.949 120.791 119.800 0.069 0.000 2.152 94 Q HA -0.194 4.146 4.340 -0.000 0.000 0.206 94 Q C 1.968 178.041 176.000 0.121 0.000 0.985 94 Q CA 3.064 58.916 55.803 0.082 0.000 0.863 94 Q CB -0.561 28.208 28.738 0.052 0.000 0.904 94 Q HN 0.956 nan 8.270 nan 0.000 0.422 95 S N -1.373 114.411 115.700 0.139 0.000 2.419 95 S HA -0.210 4.260 4.470 -0.000 0.000 0.235 95 S C 1.811 176.483 174.600 0.120 0.000 1.019 95 S CA 1.196 59.453 58.200 0.096 0.000 0.982 95 S CB -0.850 62.386 63.200 0.060 0.000 0.789 95 S HN 0.574 nan 8.310 nan 0.000 0.490 96 Y N 1.513 121.821 120.300 0.015 0.000 2.163 96 Y HA 0.028 4.578 4.550 -0.000 0.000 0.288 96 Y C 2.411 178.383 175.900 0.119 0.000 1.136 96 Y CA 1.228 59.373 58.100 0.074 0.000 1.147 96 Y CB -0.326 38.195 38.460 0.101 0.000 0.987 96 Y HN 0.239 nan 8.280 nan 0.000 0.509 97 I N -0.245 120.503 120.570 0.297 0.000 2.252 97 I HA -0.280 3.890 4.170 -0.000 0.000 0.245 97 I C 1.691 177.829 176.117 0.035 0.000 1.102 97 I CA 1.181 62.571 61.300 0.150 0.000 1.385 97 I CB -0.380 37.695 38.000 0.125 0.000 1.064 97 I HN 0.214 nan 8.210 nan 0.000 0.414 98 D N 0.696 121.109 120.400 0.021 0.000 2.149 98 D HA -0.216 4.424 4.640 -0.000 0.000 0.198 98 D C 2.156 178.385 176.300 -0.119 0.000 0.990 98 D CA 1.127 55.108 54.000 -0.033 0.000 0.839 98 D CB -0.298 40.485 40.800 -0.027 0.000 0.948 98 D HN 0.303 nan 8.370 nan 0.000 0.460 99 R N 0.565 120.949 120.500 -0.193 0.000 2.073 99 R HA -0.057 4.283 4.340 -0.000 0.000 0.234 99 R C 2.466 178.428 176.300 -0.564 0.000 1.134 99 R CA 0.781 56.597 56.100 -0.472 0.000 0.952 99 R CB -0.301 29.649 30.300 -0.584 0.000 0.850 99 R HN 0.140 nan 8.270 nan 0.000 0.433 100 L N 0.491 121.551 121.223 -0.272 0.000 2.046 100 L HA -0.168 4.172 4.340 -0.000 0.000 0.208 100 L C 2.395 179.282 176.870 0.027 0.000 1.077 100 L CA 1.670 56.483 54.840 -0.045 0.000 0.747 100 L CB -0.522 41.501 42.059 -0.061 0.000 0.896 100 L HN 0.358 nan 8.230 nan 0.000 0.432 101 E N -0.009 120.179 120.200 -0.021 0.000 2.118 101 E HA -0.186 4.164 4.350 -0.000 0.000 0.195 101 E C 2.180 178.801 176.600 0.035 0.000 0.992 101 E CA 1.060 57.471 56.400 0.018 0.000 0.804 101 E CB -0.253 29.449 29.700 0.003 0.000 0.741 101 E HN 0.570 nan 8.360 nan 0.000 0.458 102 G N 0.632 109.415 108.800 -0.029 0.000 2.404 102 G HA2 -0.221 3.739 3.960 -0.000 0.000 0.215 102 G HA3 -0.221 3.739 3.960 -0.000 0.000 0.215 102 G C 0.968 175.954 174.900 0.143 0.000 1.174 102 G CA 0.448 45.544 45.100 -0.006 0.000 0.780 102 G HN 0.214 nan 8.290 nan 0.000 0.537 103 W N 0.590 121.940 121.300 0.084 0.000 2.363 103 W HA -0.035 4.625 4.660 -0.000 0.000 0.296 103 W C 2.740 179.390 176.519 0.218 0.000 1.212 103 W CA 0.116 57.564 57.345 0.172 0.000 1.260 103 W CB -1.445 28.145 29.460 0.218 0.000 1.131 103 W HN 0.197 nan 8.180 nan 0.000 0.530 104 C N 0.329 119.846 119.300 0.362 0.000 2.413 104 C HA -0.223 4.237 4.460 -0.000 0.000 0.277 104 C C 2.302 177.414 174.990 0.204 0.000 1.228 104 C CA 1.503 60.669 59.018 0.246 0.000 1.731 104 C CB -1.169 26.665 27.740 0.156 0.000 2.042 104 C HN 0.278 nan 8.230 nan 0.000 0.468 105 D N 0.635 121.126 120.400 0.152 0.000 2.117 105 D HA -0.060 4.580 4.640 -0.000 0.000 0.198 105 D C 2.281 178.635 176.300 0.091 0.000 0.982 105 D CA 1.594 55.656 54.000 0.103 0.000 0.828 105 D CB -0.572 40.269 40.800 0.068 0.000 0.967 105 D HN 0.519 nan 8.370 nan 0.000 0.464 106 A N 0.230 123.107 122.820 0.096 0.000 1.877 106 A HA -0.198 4.122 4.320 -0.000 0.000 0.216 106 A C 2.051 179.594 177.584 -0.068 0.000 1.186 106 A CA 1.142 53.175 52.037 -0.006 0.000 0.620 106 A CB -0.986 17.992 19.000 -0.038 0.000 0.822 106 A HN 0.209 nan 8.150 nan 0.000 0.443 107 Y N -0.264 120.078 120.300 0.070 0.000 2.263 107 Y HA -0.084 4.466 4.550 -0.000 0.000 0.292 107 Y C 2.337 178.253 175.900 0.026 0.000 1.130 107 Y CA 1.355 59.472 58.100 0.030 0.000 1.179 107 Y CB -0.362 38.104 38.460 0.011 0.000 0.998 107 Y HN 0.435 nan 8.280 nan 0.000 0.532 108 N N -0.150 118.664 118.700 0.190 0.000 2.459 108 N HA -0.133 4.607 4.740 -0.000 0.000 0.181 108 N C 1.896 177.455 175.510 0.082 0.000 1.046 108 N CA 0.526 53.652 53.050 0.126 0.000 0.904 108 N CB -0.014 38.546 38.487 0.121 0.000 0.964 108 N HN 0.333 nan 8.380 nan 0.000 0.444 109 A N 0.526 123.383 122.820 0.062 0.000 1.940 109 A HA -0.053 4.267 4.320 -0.000 0.000 0.219 109 A C 1.928 179.529 177.584 0.028 0.000 1.176 109 A CA 1.674 53.732 52.037 0.035 0.000 0.631 109 A CB -0.846 18.163 19.000 0.015 0.000 0.814 109 A HN 0.372 nan 8.150 nan 0.000 0.446 110 G N -0.921 107.896 108.800 0.029 0.000 3.327 110 G HA2 0.442 4.402 3.960 -0.000 0.000 0.240 110 G HA3 0.442 4.402 3.960 -0.000 0.000 0.240 110 G C 0.090 175.008 174.900 0.030 0.000 1.222 110 G CA -0.268 44.846 45.100 0.024 0.000 0.871 110 G HN 0.337 nan 8.290 nan 0.000 0.525 111 L N 1.411 122.656 121.223 0.036 0.000 2.334 111 L HA 0.445 4.785 4.340 -0.000 0.000 0.276 111 L C -1.697 175.190 176.870 0.028 0.000 1.014 111 L CA -1.989 52.870 54.840 0.032 0.000 0.815 111 L CB 2.147 44.229 42.059 0.038 0.000 1.268 111 L HN 0.004 nan 8.230 nan 0.000 0.428 112 P HA 0.258 nan 4.420 nan 0.000 0.274 112 P C -0.790 176.525 177.300 0.024 0.000 1.246 112 P CA -0.529 62.582 63.100 0.020 0.000 0.795 112 P CB 0.956 32.665 31.700 0.015 0.000 1.006 113 A N 1.670 124.502 122.820 0.020 0.000 2.445 113 A HA 0.273 4.593 4.320 -0.000 0.000 0.242 113 A C 0.481 178.075 177.584 0.017 0.000 1.075 113 A CA -0.482 51.566 52.037 0.019 0.000 0.777 113 A CB -0.427 18.579 19.000 0.010 0.000 1.013 113 A HN 0.566 nan 8.150 nan 0.000 0.493 114 L N 2.113 123.346 121.223 0.017 0.000 2.367 114 L HA 0.130 4.470 4.340 -0.000 0.000 0.275 114 L C 1.568 178.432 176.870 -0.011 0.000 1.129 114 L CA -0.173 54.675 54.840 0.013 0.000 0.839 114 L CB 1.041 43.109 42.059 0.014 0.000 1.133 114 L HN 1.031 nan 8.230 nan 0.000 0.453 115 K N 0.728 121.134 120.400 0.009 0.000 2.262 115 K HA 0.144 4.464 4.320 -0.000 0.000 0.200 115 K C 0.773 177.389 176.600 0.027 0.000 1.049 115 K CA 0.090 56.386 56.287 0.014 0.000 0.979 115 K CB 0.503 33.018 32.500 0.025 0.000 0.773 115 K HN 0.422 nan 8.250 nan 0.000 0.474 116 S N -0.646 115.084 115.700 0.049 0.000 2.776 116 S HA 0.511 4.981 4.470 -0.000 0.000 0.292 116 S C -1.407 173.257 174.600 0.106 0.000 1.187 116 S CA -1.007 57.277 58.200 0.141 0.000 0.834 116 S CB 0.497 63.858 63.200 0.269 0.000 1.199 116 S HN 0.119 nan 8.310 nan 0.000 0.514 117 F N 1.514 121.624 119.950 0.266 0.000 2.418 117 F HA 0.394 4.921 4.527 -0.000 0.000 0.341 117 F C 0.540 176.472 175.800 0.221 0.000 1.120 117 F CA -0.264 57.849 58.000 0.187 0.000 1.232 117 F CB 0.630 39.661 39.000 0.051 0.000 1.175 117 F HN 0.153 nan 8.300 nan 0.000 0.569 118 V N 4.693 124.842 119.914 0.391 0.000 2.498 118 V HA 0.206 4.326 4.120 -0.000 0.000 0.279 118 V C 0.207 176.442 176.094 0.235 0.000 1.048 118 V CA -0.666 61.818 62.300 0.308 0.000 0.967 118 V CB 1.104 33.155 31.823 0.380 0.000 0.988 118 V HN 0.475 nan 8.190 nan 0.000 0.473 119 L N 7.203 128.503 121.223 0.128 0.000 2.325 119 L HA 0.470 4.810 4.340 -0.000 0.000 0.279 119 L C -2.081 174.684 176.870 -0.175 0.000 1.054 119 L CA -1.860 53.000 54.840 0.034 0.000 0.804 119 L CB 1.920 44.020 42.059 0.069 0.000 1.200 119 L HN 0.438 nan 8.230 nan 0.000 0.436 120 P HA 0.238 nan 4.420 nan 0.000 0.270 120 P C -0.113 176.952 177.300 -0.391 0.000 1.242 120 P CA 0.374 63.008 63.100 -0.777 0.000 0.768 120 P CB 1.118 32.562 31.700 -0.425 0.000 0.820 121 G N 1.240 109.843 108.800 -0.329 0.000 2.350 121 G HA2 0.474 4.434 3.960 -0.000 0.000 0.276 121 G HA3 0.474 4.434 3.960 -0.000 0.000 0.276 121 G C -0.378 174.515 174.900 -0.012 0.000 1.313 121 G CA 0.664 45.718 45.100 -0.076 0.000 0.903 121 G HN 0.796 nan 8.290 nan 0.000 0.490 122 G N -1.014 107.782 108.800 -0.007 0.000 2.436 122 G HA2 0.435 4.395 3.960 -0.000 0.000 0.205 122 G HA3 0.435 4.395 3.960 -0.000 0.000 0.205 122 G C 0.785 175.683 174.900 -0.005 0.000 1.188 122 G CA 0.950 46.049 45.100 -0.002 0.000 1.267 122 G HN 2.527 nan 8.290 nan 0.000 0.536 123 S N 1.667 117.363 115.700 -0.006 0.000 2.589 123 S HA 0.511 4.981 4.470 -0.000 0.000 0.265 123 S C -1.076 173.511 174.600 -0.022 0.000 1.342 123 S CA 0.192 58.381 58.200 -0.017 0.000 1.005 123 S CB 1.646 64.833 63.200 -0.022 0.000 0.909 123 S HN 0.396 nan 8.310 nan 0.000 0.555 124 P HA -0.094 nan 4.420 nan 0.000 0.215 124 P C 1.677 178.946 177.300 -0.052 0.000 1.153 124 P CA 0.525 63.590 63.100 -0.058 0.000 0.853 124 P CB -0.036 31.602 31.700 -0.104 0.000 0.788 125 L N -0.646 120.543 121.223 -0.056 0.000 2.027 125 L HA -0.114 4.226 4.340 -0.000 0.000 0.206 125 L C 2.143 178.991 176.870 -0.037 0.000 1.074 125 L CA 2.056 56.865 54.840 -0.051 0.000 0.745 125 L CB -1.420 40.607 42.059 -0.052 0.000 0.898 125 L HN -0.142 nan 8.230 nan 0.000 0.433 126 S N -0.017 115.669 115.700 -0.023 0.000 2.368 126 S HA -0.166 4.304 4.470 -0.000 0.000 0.225 126 S C 2.100 176.759 174.600 0.099 0.000 1.030 126 S CA 1.139 59.343 58.200 0.007 0.000 0.999 126 S CB -0.703 62.513 63.200 0.027 0.000 0.844 126 S HN 0.670 nan 8.310 nan 0.000 0.459 127 A N 1.471 124.335 122.820 0.073 0.000 1.902 127 A HA -0.012 4.308 4.320 -0.000 0.000 0.217 127 A C 2.114 179.744 177.584 0.076 0.000 1.181 127 A CA 1.212 53.300 52.037 0.084 0.000 0.623 127 A CB -0.739 18.277 19.000 0.026 0.000 0.818 127 A HN 0.457 nan 8.150 nan 0.000 0.443 128 L N -0.786 120.453 121.223 0.027 0.000 2.141 128 L HA -0.109 4.231 4.340 -0.000 0.000 0.209 128 L C 2.414 179.289 176.870 0.010 0.000 1.094 128 L CA 0.665 55.513 54.840 0.013 0.000 0.763 128 L CB -0.393 41.658 42.059 -0.013 0.000 0.908 128 L HN 0.356 nan 8.230 nan 0.000 0.437 129 L N -1.441 119.774 121.223 -0.014 0.000 2.156 129 L HA -0.172 4.168 4.340 -0.000 0.000 0.208 129 L C 2.419 179.252 176.870 -0.061 0.000 1.095 129 L CA 0.938 55.739 54.840 -0.064 0.000 0.770 129 L CB -0.479 41.501 42.059 -0.133 0.000 0.914 129 L HN 0.259 nan 8.230 nan 0.000 0.439 130 H N -1.300 117.768 119.070 -0.004 0.000 2.389 130 H HA -0.138 4.418 4.556 -0.000 0.000 0.299 130 H C 2.264 177.610 175.328 0.030 0.000 1.081 130 H CA 1.509 57.573 56.048 0.028 0.000 1.345 130 H CB 0.153 29.931 29.762 0.028 0.000 1.393 130 H HN -0.015 nan 8.280 nan 0.000 0.520 131 V N 0.508 120.503 119.914 0.135 0.000 2.295 131 V HA -0.305 3.815 4.120 -0.000 0.000 0.246 131 V C 2.561 178.689 176.094 0.057 0.000 1.049 131 V CA 1.781 64.129 62.300 0.080 0.000 1.024 131 V CB -0.950 30.903 31.823 0.050 0.000 0.648 131 V HN 0.599 nan 8.190 nan 0.000 0.447 132 A N -0.056 122.785 122.820 0.036 0.000 1.908 132 A HA -0.285 4.035 4.320 -0.000 0.000 0.218 132 A C 2.391 179.992 177.584 0.030 0.000 1.181 132 A CA 2.173 54.224 52.037 0.024 0.000 0.627 132 A CB -0.633 18.372 19.000 0.008 0.000 0.818 132 A HN 0.521 nan 8.150 nan 0.000 0.445 133 R N -0.177 120.341 120.500 0.030 0.000 2.096 133 R HA -0.184 4.155 4.340 -0.000 0.000 0.240 133 R C 2.341 178.678 176.300 0.062 0.000 1.139 133 R CA 2.569 58.694 56.100 0.042 0.000 0.952 133 R CB -0.734 29.594 30.300 0.048 0.000 0.854 133 R HN 0.652 nan 8.270 nan 0.000 0.436 134 T N -2.037 112.564 114.554 0.078 0.000 2.867 134 T HA -0.034 4.316 4.350 -0.000 0.000 0.268 134 T C 1.958 176.687 174.700 0.048 0.000 1.057 134 T CA 1.246 63.388 62.100 0.069 0.000 1.136 134 T CB -0.336 68.576 68.868 0.074 0.000 0.874 134 T HN 0.085 nan 8.240 nan 0.000 0.466 135 V N 1.239 121.177 119.914 0.040 0.000 2.427 135 V HA -0.088 4.032 4.120 -0.000 0.000 0.248 135 V C 2.930 179.040 176.094 0.026 0.000 1.051 135 V CA 1.112 63.428 62.300 0.028 0.000 1.048 135 V CB -0.664 31.171 31.823 0.021 0.000 0.666 135 V HN 0.377 nan 8.190 nan 0.000 0.456 136 V N 0.116 120.048 119.914 0.031 0.000 2.392 136 V HA -0.271 3.849 4.120 -0.000 0.000 0.249 136 V C 2.627 178.740 176.094 0.033 0.000 1.059 136 V CA 2.041 64.360 62.300 0.031 0.000 1.051 136 V CB -0.774 31.069 31.823 0.033 0.000 0.658 136 V HN 0.495 nan 8.190 nan 0.000 0.455 137 R N -0.415 120.109 120.500 0.040 0.000 2.115 137 R HA -0.146 4.194 4.340 -0.000 0.000 0.230 137 R C 2.465 178.796 176.300 0.052 0.000 1.111 137 R CA 1.445 57.575 56.100 0.050 0.000 0.976 137 R CB -0.341 29.989 30.300 0.051 0.000 0.870 137 R HN 0.444 nan 8.270 nan 0.000 0.445 138 R N 0.892 121.416 120.500 0.040 0.000 2.075 138 R HA -0.060 4.280 4.340 -0.000 0.000 0.232 138 R C 2.138 178.456 176.300 0.031 0.000 1.126 138 R CA 1.412 57.534 56.100 0.036 0.000 0.963 138 R CB -0.196 30.120 30.300 0.027 0.000 0.858 138 R HN 0.179 nan 8.270 nan 0.000 0.435 139 A N 0.780 123.610 122.820 0.018 0.000 1.933 139 A HA -0.199 4.121 4.320 -0.000 0.000 0.218 139 A C 2.042 179.620 177.584 -0.011 0.000 1.175 139 A CA 1.579 53.615 52.037 -0.001 0.000 0.628 139 A CB -0.592 18.402 19.000 -0.010 0.000 0.814 139 A HN 0.604 nan 8.150 nan 0.000 0.444 140 E N -0.035 120.168 120.200 0.004 0.000 2.077 140 E HA -0.229 4.121 4.350 -0.000 0.000 0.193 140 E C 2.228 178.858 176.600 0.050 0.000 0.989 140 E CA 1.118 57.503 56.400 -0.026 0.000 0.800 140 E CB -0.132 29.602 29.700 0.057 0.000 0.746 140 E HN 0.613 nan 8.360 nan 0.000 0.452 141 R N 0.233 120.812 120.500 0.131 0.000 2.091 141 R HA -0.115 4.225 4.340 -0.000 0.000 0.238 141 R C 2.745 179.132 176.300 0.145 0.000 1.136 141 R CA 1.699 57.911 56.100 0.187 0.000 0.959 141 R CB -0.347 30.025 30.300 0.120 0.000 0.856 141 R HN 0.242 nan 8.270 nan 0.000 0.437 142 S N 0.584 116.327 115.700 0.071 0.000 2.406 142 S HA 0.006 4.476 4.470 -0.000 0.000 0.228 142 S C 2.215 176.837 174.600 0.036 0.000 1.020 142 S CA 0.713 58.945 58.200 0.055 0.000 0.965 142 S CB -0.016 63.204 63.200 0.033 0.000 0.798 142 S HN 0.352 nan 8.310 nan 0.000 0.488 143 A N 1.119 123.920 122.820 -0.032 0.000 1.902 143 A HA 0.029 4.349 4.320 -0.000 0.000 0.217 143 A C 1.921 179.452 177.584 -0.089 0.000 1.181 143 A CA 1.090 53.054 52.037 -0.122 0.000 0.623 143 A CB -1.284 17.552 19.000 -0.274 0.000 0.818 143 A HN 0.738 nan 8.150 nan 0.000 0.443 144 W N -0.421 120.891 121.300 0.021 0.000 2.388 144 W HA -0.014 4.646 4.660 -0.000 0.000 0.294 144 W C 2.713 179.236 176.519 0.008 0.000 1.212 144 W CA 0.817 58.170 57.345 0.014 0.000 1.271 144 W CB 0.029 29.494 29.460 0.008 0.000 1.126 144 W HN 0.402 nan 8.180 nan 0.000 0.535 145 A N 0.385 123.344 122.820 0.231 0.000 1.969 145 A HA -0.074 4.246 4.320 -0.000 0.000 0.218 145 A C 2.006 179.643 177.584 0.088 0.000 1.169 145 A CA 1.974 54.088 52.037 0.128 0.000 0.635 145 A CB -1.119 17.935 19.000 0.089 0.000 0.810 145 A HN 0.201 nan 8.150 nan 0.000 0.445 146 A N -0.504 122.372 122.820 0.094 0.000 1.902 146 A HA 0.005 4.325 4.320 -0.000 0.000 0.217 146 A C 2.218 179.871 177.584 0.116 0.000 1.181 146 A CA 1.723 53.823 52.037 0.105 0.000 0.623 146 A CB -0.918 18.137 19.000 0.092 0.000 0.818 146 A HN 0.362 nan 8.150 nan 0.000 0.443 147 V N 0.687 120.676 119.914 0.126 0.000 2.295 147 V HA -0.264 3.856 4.120 -0.000 0.000 0.246 147 V C 2.202 178.360 176.094 0.107 0.000 1.049 147 V CA 2.328 64.715 62.300 0.145 0.000 1.024 147 V CB -0.769 31.198 31.823 0.240 0.000 0.648 147 V HN 0.523 nan 8.190 nan 0.000 0.447 148 D N 0.187 120.645 120.400 0.097 0.000 2.149 148 D HA -0.142 4.498 4.640 -0.000 0.000 0.198 148 D C 2.149 178.420 176.300 -0.049 0.000 0.990 148 D CA 1.699 55.718 54.000 0.033 0.000 0.839 148 D CB -0.047 40.773 40.800 0.033 0.000 0.948 148 D HN 0.480 nan 8.370 nan 0.000 0.460 149 A N 0.108 122.851 122.820 -0.128 0.000 2.016 149 A HA -0.085 4.235 4.320 -0.000 0.000 0.217 149 A C 0.683 177.903 177.584 -0.606 0.000 1.162 149 A CA 0.889 52.701 52.037 -0.376 0.000 0.662 149 A CB -0.010 18.699 19.000 -0.484 0.000 0.812 149 A HN 0.250 nan 8.150 nan 0.000 0.450 150 H N -1.799 117.289 119.070 0.030 0.000 2.439 150 H HA 0.216 4.772 4.556 -0.000 0.000 0.228 150 H C -2.365 172.980 175.328 0.029 0.000 1.423 150 H CA -1.540 54.522 56.048 0.023 0.000 1.386 150 H CB 0.371 30.142 29.762 0.014 0.000 1.641 150 H HN 0.223 nan 8.280 nan 0.000 0.508 151 P HA -0.162 nan 4.420 nan 0.000 0.218 151 P C 1.290 178.635 177.300 0.075 0.000 1.146 151 P CA 1.363 64.510 63.100 0.078 0.000 0.813 151 P CB 0.594 32.324 31.700 0.050 0.000 0.778 152 E N -2.040 118.207 120.200 0.078 0.000 2.431 152 E HA 0.159 4.509 4.350 -0.000 0.000 0.200 152 E C 1.843 178.473 176.600 0.050 0.000 0.995 152 E CA 0.611 57.045 56.400 0.056 0.000 0.915 152 E CB -0.224 29.503 29.700 0.046 0.000 0.930 152 E HN 0.253 nan 8.360 nan 0.000 0.496 153 G N 0.686 109.529 108.800 0.070 0.000 3.159 153 G HA2 0.247 4.207 3.960 -0.000 0.000 0.232 153 G HA3 0.247 4.207 3.960 -0.000 0.000 0.232 153 G C 0.290 175.200 174.900 0.018 0.000 1.116 153 G CA 0.015 45.131 45.100 0.026 0.000 0.767 153 G HN -0.035 nan 8.290 nan 0.000 0.547 154 V N 0.552 120.500 119.914 0.057 0.000 2.656 154 V HA 0.575 4.695 4.120 -0.000 0.000 0.307 154 V C -0.028 176.081 176.094 0.025 0.000 1.051 154 V CA -0.989 61.334 62.300 0.039 0.000 0.893 154 V CB 1.707 33.580 31.823 0.083 0.000 0.999 154 V HN 0.137 nan 8.190 nan 0.000 0.426 155 S N 2.206 117.900 115.700 -0.010 0.000 2.584 155 S HA 0.301 4.771 4.470 -0.000 0.000 0.273 155 S C 0.994 175.568 174.600 -0.043 0.000 1.311 155 S CA 0.007 58.194 58.200 -0.022 0.000 1.034 155 S CB 1.600 64.770 63.200 -0.050 0.000 0.939 155 S HN 1.087 nan 8.310 nan 0.000 0.513 156 V N 4.101 124.003 119.914 -0.020 0.000 3.406 156 V HA 0.169 4.289 4.120 -0.000 0.000 0.263 156 V C 1.732 177.733 176.094 -0.153 0.000 1.172 156 V CA 0.759 63.024 62.300 -0.058 0.000 1.140 156 V CB -1.004 30.904 31.823 0.142 0.000 0.784 156 V HN 0.831 nan 8.190 nan 0.000 0.467 157 L N 0.045 121.209 121.223 -0.097 0.000 2.046 157 L HA -0.020 4.320 4.340 -0.000 0.000 0.208 157 L C 0.207 177.000 176.870 -0.129 0.000 1.077 157 L CA 1.763 56.547 54.840 -0.092 0.000 0.747 157 L CB -1.839 40.167 42.059 -0.088 0.000 0.896 157 L HN 0.352 nan 8.230 nan 0.000 0.432 158 P HA -0.176 nan 4.420 nan 0.000 0.215 158 P C 1.546 178.729 177.300 -0.195 0.000 1.153 158 P CA 1.801 64.802 63.100 -0.165 0.000 0.853 158 P CB 0.008 31.605 31.700 -0.172 0.000 0.788 159 A N -0.116 122.441 122.820 -0.438 0.000 1.908 159 A HA -0.241 4.079 4.320 -0.000 0.000 0.218 159 A C 2.114 179.389 177.584 -0.515 0.000 1.181 159 A CA 1.843 53.401 52.037 -0.799 0.000 0.627 159 A CB -1.103 16.752 19.000 -1.908 0.000 0.818 159 A HN 0.135 nan 8.150 nan 0.000 0.445 160 K N -1.947 118.265 120.400 -0.314 0.000 2.097 160 K HA -0.141 4.179 4.320 -0.000 0.000 0.205 160 K C 1.943 178.552 176.600 0.015 0.000 1.050 160 K CA 1.555 57.827 56.287 -0.025 0.000 0.938 160 K CB -0.339 32.192 32.500 0.052 0.000 0.718 160 K HN 0.633 nan 8.250 nan 0.000 0.442 161 Y N 1.703 121.952 120.300 -0.085 0.000 2.114 161 Y HA -0.217 4.333 4.550 -0.000 0.000 0.284 161 Y C 1.789 177.682 175.900 -0.011 0.000 1.143 161 Y CA 1.460 59.543 58.100 -0.028 0.000 1.135 161 Y CB -0.197 38.237 38.460 -0.043 0.000 0.980 161 Y HN -0.080 nan 8.280 nan 0.000 0.499 162 L N 0.541 121.800 121.223 0.059 0.000 2.131 162 L HA -0.250 4.090 4.340 -0.000 0.000 0.210 162 L C 2.556 179.403 176.870 -0.039 0.000 1.092 162 L CA 1.496 56.338 54.840 0.003 0.000 0.759 162 L CB -0.780 41.285 42.059 0.009 0.000 0.903 162 L HN 0.405 nan 8.230 nan 0.000 0.435 163 N N 0.477 119.169 118.700 -0.014 0.000 2.084 163 N HA -0.196 4.544 4.740 -0.000 0.000 0.190 163 N C 1.964 177.474 175.510 0.000 0.000 1.030 163 N CA 1.249 54.329 53.050 0.050 0.000 0.849 163 N CB 0.136 38.714 38.487 0.151 0.000 1.012 163 N HN 0.213 nan 8.380 nan 0.000 0.423 164 R N 0.742 121.209 120.500 -0.056 0.000 2.115 164 R HA -0.036 4.303 4.340 -0.000 0.000 0.226 164 R C 2.119 178.354 176.300 -0.107 0.000 1.100 164 R CA 0.194 56.251 56.100 -0.073 0.000 0.980 164 R CB -1.249 28.995 30.300 -0.094 0.000 0.875 164 R HN 0.302 nan 8.270 nan 0.000 0.445 165 L N 1.621 122.720 121.223 -0.207 0.000 2.083 165 L HA -0.138 4.202 4.340 -0.000 0.000 0.209 165 L C 2.154 178.998 176.870 -0.042 0.000 1.083 165 L CA 2.100 56.843 54.840 -0.162 0.000 0.752 165 L CB -0.753 41.181 42.059 -0.208 0.000 0.899 165 L HN 0.223 nan 8.230 nan 0.000 0.433 166 S N -1.704 113.985 115.700 -0.018 0.000 2.383 166 S HA -0.163 4.306 4.470 -0.000 0.000 0.227 166 S C 1.705 176.333 174.600 0.046 0.000 1.026 166 S CA 1.044 59.256 58.200 0.020 0.000 0.981 166 S CB -0.736 62.482 63.200 0.029 0.000 0.818 166 S HN 0.496 nan 8.310 nan 0.000 0.472 167 D N 1.514 121.934 120.400 0.034 0.000 2.144 167 D HA -0.001 4.639 4.640 -0.000 0.000 0.200 167 D C 1.856 178.222 176.300 0.111 0.000 0.978 167 D CA 0.773 54.812 54.000 0.065 0.000 0.833 167 D CB -0.483 40.340 40.800 0.037 0.000 0.961 167 D HN 0.382 nan 8.370 nan 0.000 0.470 168 L N 0.507 121.769 121.223 0.065 0.000 2.093 168 L HA -0.059 4.281 4.340 -0.000 0.000 0.208 168 L C 2.036 178.907 176.870 0.002 0.000 1.085 168 L CA 1.299 56.175 54.840 0.059 0.000 0.755 168 L CB -0.439 41.663 42.059 0.071 0.000 0.904 168 L HN -0.009 nan 8.230 nan 0.000 0.435 169 L N -1.726 119.494 121.223 -0.005 0.000 2.141 169 L HA -0.190 4.150 4.340 -0.000 0.000 0.209 169 L C 2.377 179.188 176.870 -0.099 0.000 1.094 169 L CA 1.081 55.881 54.840 -0.066 0.000 0.763 169 L CB -0.616 41.415 42.059 -0.047 0.000 0.908 169 L HN 0.309 nan 8.230 nan 0.000 0.437 170 F N 0.940 120.801 119.950 -0.148 0.000 2.113 170 F HA -0.209 4.318 4.527 -0.000 0.000 0.297 170 F C 2.246 177.972 175.800 -0.124 0.000 1.103 170 F CA 1.499 59.400 58.000 -0.164 0.000 1.248 170 F CB -0.134 38.833 39.000 -0.055 0.000 0.999 170 F HN -0.132 nan 8.300 nan 0.000 0.475 171 I N 0.126 120.710 120.570 0.024 0.000 2.163 171 I HA -0.347 3.823 4.170 -0.000 0.000 0.243 171 I C 2.378 178.391 176.117 -0.174 0.000 1.085 171 I CA 1.401 62.671 61.300 -0.050 0.000 1.347 171 I CB -0.602 37.444 38.000 0.075 0.000 1.044 171 I HN 0.169 nan 8.210 nan 0.000 0.408 172 L N -0.325 120.769 121.223 -0.215 0.000 2.131 172 L HA -0.213 4.127 4.340 -0.000 0.000 0.210 172 L C 2.642 179.359 176.870 -0.255 0.000 1.092 172 L CA 1.082 55.748 54.840 -0.291 0.000 0.759 172 L CB -0.613 41.247 42.059 -0.330 0.000 0.903 172 L HN 0.200 nan 8.230 nan 0.000 0.435 173 S N -0.446 115.068 115.700 -0.309 0.000 2.382 173 S HA -0.142 4.328 4.470 -0.000 0.000 0.228 173 S C 2.060 176.517 174.600 -0.238 0.000 1.027 173 S CA 1.128 59.141 58.200 -0.312 0.000 0.991 173 S CB -0.138 62.703 63.200 -0.598 0.000 0.823 173 S HN 0.386 nan 8.310 nan 0.000 0.469 174 R N 0.386 120.703 120.500 -0.304 0.000 2.075 174 R HA -0.009 4.331 4.340 -0.000 0.000 0.232 174 R C 2.223 178.453 176.300 -0.118 0.000 1.126 174 R CA 1.161 57.133 56.100 -0.213 0.000 0.963 174 R CB -0.681 29.472 30.300 -0.246 0.000 0.858 174 R HN 0.261 nan 8.270 nan 0.000 0.435 175 V N 1.302 121.148 119.914 -0.113 0.000 2.332 175 V HA -0.237 3.883 4.120 -0.000 0.000 0.248 175 V C 2.273 178.331 176.094 -0.060 0.000 1.055 175 V CA 2.005 64.269 62.300 -0.060 0.000 1.038 175 V CB -0.629 31.156 31.823 -0.063 0.000 0.651 175 V HN 0.400 nan 8.190 nan 0.000 0.450 176 A N -0.525 122.242 122.820 -0.090 0.000 2.239 176 A HA -0.009 4.311 4.320 -0.000 0.000 0.209 176 A C 1.081 178.638 177.584 -0.046 0.000 1.171 176 A CA 0.612 52.608 52.037 -0.068 0.000 0.768 176 A CB -0.410 18.540 19.000 -0.083 0.000 0.790 176 A HN 0.525 nan 8.150 nan 0.000 0.478 177 N N 0.449 119.121 118.700 -0.045 0.000 3.044 177 N HA 0.195 4.935 4.740 -0.000 0.000 0.254 177 N C -1.978 173.520 175.510 -0.021 0.000 1.253 177 N CA -1.576 51.457 53.050 -0.028 0.000 0.944 177 N CB 1.120 39.591 38.487 -0.026 0.000 1.217 177 N HN 0.225 nan 8.380 nan 0.000 0.498 178 P HA -0.109 nan 4.420 nan 0.000 0.216 178 P C 0.063 177.360 177.300 -0.005 0.000 1.153 178 P CA 1.274 64.370 63.100 -0.008 0.000 0.858 178 P CB 0.504 32.201 31.700 -0.005 0.000 0.789 179 D N -0.005 120.391 120.400 -0.005 0.000 2.325 179 D HA 0.285 4.925 4.640 -0.000 0.000 0.234 179 D C 1.129 177.428 176.300 -0.001 0.000 1.122 179 D CA 0.640 54.638 54.000 -0.003 0.000 0.850 179 D CB -0.071 40.728 40.800 -0.002 0.000 0.921 179 D HN 0.273 nan 8.370 nan 0.000 0.513 180 G N 0.974 109.772 108.800 -0.003 0.000 2.650 180 G HA2 -0.152 3.808 3.960 -0.000 0.000 0.686 180 G HA3 -0.152 3.808 3.960 -0.000 0.000 0.686 180 G C -0.962 173.939 174.900 0.001 0.000 1.205 180 G CA -0.996 44.104 45.100 0.001 0.000 0.781 180 G HN -0.013 nan 8.290 nan 0.000 0.648 181 D N -0.794 119.610 120.400 0.007 0.000 2.387 181 D HA 0.432 5.072 4.640 -0.000 0.000 0.251 181 D C 0.688 177.004 176.300 0.027 0.000 1.141 181 D CA -0.201 53.807 54.000 0.013 0.000 0.987 181 D CB 1.713 42.523 40.800 0.017 0.000 1.116 181 D HN 0.356 nan 8.370 nan 0.000 0.491 182 V N 1.791 121.720 119.914 0.025 0.000 2.455 182 V HA 0.176 4.296 4.120 -0.000 0.000 0.273 182 V C 0.404 176.544 176.094 0.076 0.000 1.045 182 V CA -0.304 62.015 62.300 0.032 0.000 0.976 182 V CB 0.357 32.184 31.823 0.007 0.000 0.993 182 V HN 0.210 nan 8.190 nan 0.000 0.475 183 L N 4.045 125.322 121.223 0.091 0.000 2.331 183 L HA 0.508 4.848 4.340 -0.000 0.000 0.275 183 L C -0.319 176.670 176.870 0.198 0.000 1.022 183 L CA -0.544 54.390 54.840 0.157 0.000 0.812 183 L CB 1.559 43.692 42.059 0.124 0.000 1.257 183 L HN 0.723 nan 8.230 nan 0.000 0.435 184 W N 3.361 124.724 121.300 0.104 0.000 2.170 184 W HA 0.373 5.033 4.660 -0.000 0.000 0.336 184 W C -0.492 176.078 176.519 0.084 0.000 1.283 184 W CA -0.424 56.975 57.345 0.089 0.000 1.224 184 W CB 0.555 30.087 29.460 0.120 0.000 1.132 184 W HN 0.361 nan 8.180 nan 0.000 0.571 185 R N 5.313 125.260 120.500 -0.921 0.000 2.532 185 R HA 0.320 4.660 4.340 -0.000 0.000 0.297 185 R C -2.388 173.073 176.300 -1.399 0.000 0.984 185 R CA -1.942 53.611 56.100 -0.911 0.000 0.884 185 R CB 1.304 31.356 30.300 -0.413 0.000 1.182 185 R HN 0.248 nan 8.270 nan 0.000 0.442 186 P HA -0.070 nan 4.420 nan 0.000 0.264 186 P C 0.941 178.017 177.300 -0.374 0.000 1.183 186 P CA 0.336 62.953 63.100 -0.805 0.000 0.763 186 P CB 0.730 32.205 31.700 -0.374 0.000 0.807 187 G N 2.515 111.224 108.800 -0.152 0.000 2.624 187 G HA2 -0.025 3.935 3.960 -0.000 0.000 0.221 187 G HA3 -0.025 3.935 3.960 -0.000 0.000 0.221 187 G C 0.686 175.538 174.900 -0.078 0.000 1.169 187 G CA 1.117 46.176 45.100 -0.070 0.000 0.771 187 G HN 0.852 nan 8.290 nan 0.000 0.598 188 G N 0.000 108.761 108.800 -0.064 0.000 5.446 188 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 188 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 188 G CA 0.000 45.068 45.100 -0.053 0.000 0.502 188 G HN 0.000 nan 8.290 nan 0.000 0.925