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 3gbv_1_B DATA FIRST_RESID 64 DATA SEQUENCE KKYTFACLLP KHLEGEYWTD VQKGIREAVT TYSDFNISAN ITHYDPYDYN DATA SEQUENCE SFVATSQAVI EEQPDGVXFA PTVPQYTKGF TDALNELGIP YIYIDSQIKD DATA SEQUENCE APPLAFFGQN SHQSGYFAAR XLXLLAVNDR EIVIFRKIHE GVIGSNQQES DATA SEQUENCE REIGFRQYXQ EHHPACNILE LNLHADLXXE DSRXLDDFFR EHPDVKHGIT DATA SEQUENCE FNSKVYIIGE YLQQRRKSDF SLIGYDLLER NVTCLKEGTV SFLIAQQPEL DATA SEQUENCE QGFNSIKTLC DHLIFRKEVA CTNYXPIDLL TKENIDYYH 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 64 K HA 0.000 nan 4.320 nan 0.000 0.191 64 K C 0.000 176.489 176.600 -0.185 0.000 0.988 64 K CA 0.000 56.211 56.287 -0.126 0.000 0.838 64 K CB 0.000 32.424 32.500 -0.126 0.000 1.064 65 K N 1.478 121.795 120.400 -0.139 0.000 2.180 65 K HA 0.184 4.504 4.320 0.000 0.000 0.251 65 K C -0.688 175.785 176.600 -0.211 0.000 1.014 65 K CA -0.260 55.948 56.287 -0.132 0.000 0.913 65 K CB 0.214 32.682 32.500 -0.053 0.000 1.008 65 K HN 0.263 nan 8.250 nan 0.000 0.490 66 Y N 0.261 120.443 120.300 -0.198 0.000 2.309 66 Y HA 0.174 4.724 4.550 0.000 0.000 0.327 66 Y C 0.119 175.712 175.900 -0.511 0.000 1.172 66 Y CA -0.046 57.827 58.100 -0.380 0.000 1.280 66 Y CB 1.810 39.950 38.460 -0.532 0.000 1.234 66 Y HN 0.517 nan 8.280 nan 0.000 0.512 67 T N 4.723 119.068 114.554 -0.349 0.000 2.809 67 T HA 0.443 4.794 4.350 0.000 0.000 0.284 67 T C -1.310 173.238 174.700 -0.254 0.000 0.992 67 T CA -0.601 61.338 62.100 -0.270 0.000 0.957 67 T CB 0.057 68.872 68.868 -0.088 0.000 0.942 67 T HN 0.153 nan 8.240 nan 0.000 0.439 68 F N 2.332 122.329 119.950 0.078 0.000 2.375 68 F HA 0.618 5.145 4.527 0.000 0.000 0.361 68 F C 0.616 176.458 175.800 0.071 0.000 1.117 68 F CA -1.811 56.229 58.000 0.067 0.000 1.037 68 F CB 0.738 39.759 39.000 0.035 0.000 1.192 68 F HN 0.627 nan 8.300 nan 0.000 0.452 69 A N 2.674 125.654 122.820 0.266 0.000 2.409 69 A HA 0.481 4.801 4.320 0.000 0.000 0.267 69 A C -0.523 177.183 177.584 0.202 0.000 1.127 69 A CA -0.251 51.896 52.037 0.183 0.000 0.795 69 A CB -0.241 18.850 19.000 0.152 0.000 1.061 69 A HN 0.843 nan 8.150 nan 0.000 0.502 70 C N 3.879 123.270 119.300 0.152 0.000 2.291 70 C HA 0.483 4.943 4.460 0.000 0.000 0.322 70 C C -0.197 174.850 174.990 0.095 0.000 1.205 70 C CA -0.481 58.630 59.018 0.156 0.000 1.495 70 C CB -0.188 27.625 27.740 0.122 0.000 2.127 70 C HN 0.798 nan 8.230 nan 0.000 0.452 71 L N 5.900 127.235 121.223 0.187 0.000 2.264 71 L HA 0.713 5.053 4.340 0.000 0.000 0.287 71 L C -0.682 176.331 176.870 0.239 0.000 1.039 71 L CA 0.201 55.126 54.840 0.141 0.000 0.829 71 L CB 0.027 42.122 42.059 0.059 0.000 1.211 71 L HN 0.599 nan 8.230 nan 0.000 0.427 72 L N 5.633 126.849 121.223 -0.012 0.000 2.333 72 L HA 0.674 5.014 4.340 0.000 0.000 0.263 72 L C -2.271 174.299 176.870 -0.500 0.000 1.014 72 L CA -2.228 52.459 54.840 -0.255 0.000 0.820 72 L CB 2.084 43.939 42.059 -0.340 0.000 1.352 72 L HN 0.369 nan 8.230 nan 0.000 0.421 73 P HA 0.045 nan 4.420 nan 0.000 0.267 73 P C -1.028 176.106 177.300 -0.277 0.000 1.200 73 P CA -0.113 62.404 63.100 -0.972 0.000 0.772 73 P CB 0.391 31.499 31.700 -0.987 0.000 0.855 74 K N 3.162 123.479 120.400 -0.139 0.000 2.355 74 K HA 0.181 4.501 4.320 0.000 0.000 0.270 74 K C 0.536 177.221 176.600 0.142 0.000 1.003 74 K CA 0.268 56.555 56.287 0.001 0.000 0.957 74 K CB 0.126 32.603 32.500 -0.038 0.000 0.939 74 K HN 0.804 nan 8.250 nan 0.000 0.482 75 H N -0.091 118.962 119.070 -0.028 0.000 2.917 75 H HA 0.298 4.854 4.556 0.000 0.000 0.299 75 H C -1.452 173.902 175.328 0.044 0.000 1.418 75 H CA -0.915 55.186 56.048 0.089 0.000 1.138 75 H CB 0.367 30.290 29.762 0.270 0.000 1.830 75 H HN 0.336 nan 8.280 nan 0.000 0.514 76 L N 0.604 121.893 121.223 0.109 0.000 2.352 76 L HA 0.336 4.676 4.340 0.000 0.000 0.269 76 L C 0.760 177.705 176.870 0.125 0.000 1.034 76 L CA -0.893 53.963 54.840 0.026 0.000 0.806 76 L CB 1.614 43.714 42.059 0.069 0.000 1.244 76 L HN 0.638 nan 8.230 nan 0.000 0.447 77 E N 0.600 120.831 120.200 0.052 0.000 2.415 77 E HA 0.192 4.543 4.350 0.000 0.000 0.263 77 E C 0.843 177.510 176.600 0.112 0.000 0.995 77 E CA 1.054 57.513 56.400 0.099 0.000 0.915 77 E CB 0.389 30.116 29.700 0.044 0.000 0.951 77 E HN 0.772 nan 8.360 nan 0.000 0.449 78 G N 3.520 112.398 108.800 0.131 0.000 2.194 78 G HA2 -0.249 3.711 3.960 0.000 0.000 0.236 78 G HA3 -0.249 3.711 3.960 0.000 0.000 0.236 78 G C 0.152 175.117 174.900 0.108 0.000 0.987 78 G CA 0.224 45.376 45.100 0.086 0.000 0.635 78 G HN 0.589 nan 8.290 nan 0.000 0.520 79 E N -1.201 119.112 120.200 0.189 0.000 2.385 79 E HA 0.461 4.812 4.350 0.000 0.000 0.254 79 E C 1.052 177.725 176.600 0.122 0.000 1.228 79 E CA -0.564 55.961 56.400 0.209 0.000 0.956 79 E CB 0.529 30.418 29.700 0.314 0.000 1.116 79 E HN 0.159 nan 8.360 nan 0.000 0.507 80 Y N 0.540 120.813 120.300 -0.045 0.000 2.102 80 Y HA -0.272 4.278 4.550 0.000 0.000 0.280 80 Y C 1.513 177.198 175.900 -0.357 0.000 1.178 80 Y CA 1.764 59.712 58.100 -0.253 0.000 1.146 80 Y CB -0.224 37.956 38.460 -0.467 0.000 0.968 80 Y HN 0.552 nan 8.280 nan 0.000 0.504 81 W N -0.294 120.794 121.300 -0.354 0.000 2.611 81 W HA -0.077 4.583 4.660 0.000 0.000 0.251 81 W C 2.387 178.666 176.519 -0.400 0.000 1.265 81 W CA 1.215 58.214 57.345 -0.577 0.000 1.295 81 W CB -0.666 28.265 29.460 -0.882 0.000 1.129 81 W HN -0.082 nan 8.180 nan 0.000 0.630 82 T N 0.110 114.637 114.554 -0.045 0.000 2.746 82 T HA -0.203 4.147 4.350 0.000 0.000 0.267 82 T C 1.191 175.903 174.700 0.019 0.000 1.039 82 T CA 1.811 63.982 62.100 0.118 0.000 1.142 82 T CB -0.334 68.616 68.868 0.136 0.000 0.866 82 T HN 0.089 nan 8.240 nan 0.000 0.444 83 D N 0.632 120.964 120.400 -0.114 0.000 2.144 83 D HA -0.031 4.609 4.640 0.000 0.000 0.200 83 D C 2.245 178.490 176.300 -0.091 0.000 0.978 83 D CA 0.579 54.513 54.000 -0.110 0.000 0.833 83 D CB -0.337 40.359 40.800 -0.174 0.000 0.961 83 D HN 0.212 nan 8.370 nan 0.000 0.470 84 V N 1.250 121.073 119.914 -0.152 0.000 2.343 84 V HA -0.247 3.874 4.120 0.000 0.000 0.247 84 V C 2.459 178.600 176.094 0.079 0.000 1.051 84 V CA 1.551 63.839 62.300 -0.021 0.000 1.036 84 V CB -0.483 31.393 31.823 0.088 0.000 0.654 84 V HN 0.216 nan 8.190 nan 0.000 0.451 85 Q N -0.291 119.577 119.800 0.115 0.000 2.119 85 Q HA -0.181 4.159 4.340 0.000 0.000 0.201 85 Q C 2.294 178.366 176.000 0.120 0.000 0.972 85 Q CA 1.120 57.011 55.803 0.146 0.000 0.847 85 Q CB -0.214 28.649 28.738 0.208 0.000 0.903 85 Q HN 0.593 nan 8.270 nan 0.000 0.433 86 K N 0.042 120.499 120.400 0.095 0.000 2.211 86 K HA -0.072 4.248 4.320 0.000 0.000 0.203 86 K C 2.077 178.743 176.600 0.110 0.000 1.050 86 K CA 1.135 57.476 56.287 0.090 0.000 0.945 86 K CB -0.163 32.376 32.500 0.063 0.000 0.732 86 K HN 0.271 nan 8.250 nan 0.000 0.451 87 G N 1.567 110.432 108.800 0.108 0.000 2.421 87 G HA2 -0.165 3.795 3.960 0.000 0.000 0.217 87 G HA3 -0.165 3.795 3.960 0.000 0.000 0.217 87 G C 1.555 176.570 174.900 0.192 0.000 1.143 87 G CA 0.232 45.434 45.100 0.169 0.000 0.784 87 G HN 0.105 nan 8.290 nan 0.000 0.541 88 I N 0.156 120.800 120.570 0.123 0.000 2.163 88 I HA -0.147 4.024 4.170 0.000 0.000 0.240 88 I C 3.017 179.200 176.117 0.111 0.000 1.081 88 I CA 0.976 62.329 61.300 0.089 0.000 1.353 88 I CB -0.227 37.832 38.000 0.098 0.000 1.054 88 I HN 0.076 nan 8.210 nan 0.000 0.407 89 R N 0.351 120.927 120.500 0.127 0.000 2.120 89 R HA -0.211 4.129 4.340 0.000 0.000 0.234 89 R C 2.196 178.589 176.300 0.154 0.000 1.123 89 R CA 1.364 57.541 56.100 0.128 0.000 0.975 89 R CB -0.298 30.069 30.300 0.113 0.000 0.866 89 R HN 0.277 nan 8.270 nan 0.000 0.446 90 E N 1.062 121.379 120.200 0.195 0.000 2.106 90 E HA -0.108 4.242 4.350 0.000 0.000 0.192 90 E C 1.755 178.571 176.600 0.360 0.000 0.984 90 E CA 1.492 58.048 56.400 0.259 0.000 0.806 90 E CB -0.091 29.777 29.700 0.280 0.000 0.750 90 E HN 0.306 nan 8.360 nan 0.000 0.458 91 A N -0.069 122.917 122.820 0.278 0.000 1.930 91 A HA -0.084 4.237 4.320 0.000 0.000 0.217 91 A C 2.454 180.153 177.584 0.190 0.000 1.175 91 A CA 1.384 53.411 52.037 -0.015 0.000 0.627 91 A CB -0.624 18.076 19.000 -0.500 0.000 0.815 91 A HN 0.188 nan 8.150 nan 0.000 0.443 92 V N 0.717 120.731 119.914 0.166 0.000 2.295 92 V HA -0.265 3.856 4.120 0.000 0.000 0.246 92 V C 3.077 179.297 176.094 0.209 0.000 1.049 92 V CA 2.579 64.995 62.300 0.193 0.000 1.024 92 V CB -1.455 30.458 31.823 0.150 0.000 0.648 92 V HN 0.844 nan 8.190 nan 0.000 0.447 93 T N -2.796 111.863 114.554 0.175 0.000 2.777 93 T HA -0.224 4.127 4.350 0.000 0.000 0.266 93 T C 1.822 176.606 174.700 0.139 0.000 1.040 93 T CA 2.039 64.223 62.100 0.139 0.000 1.141 93 T CB -0.875 68.060 68.868 0.112 0.000 0.868 93 T HN 0.432 nan 8.240 nan 0.000 0.444 94 T N 0.926 115.584 114.554 0.173 0.000 2.699 94 T HA -0.097 4.253 4.350 0.000 0.000 0.268 94 T C 0.820 175.487 174.700 -0.054 0.000 1.036 94 T CA 1.400 63.544 62.100 0.074 0.000 1.147 94 T CB -0.550 68.413 68.868 0.159 0.000 0.862 94 T HN 0.616 nan 8.240 nan 0.000 0.446 95 Y N 1.393 121.810 120.300 0.196 0.000 2.645 95 Y HA 0.228 4.778 4.550 0.001 0.000 0.307 95 Y C 2.223 178.281 175.900 0.262 0.000 1.151 95 Y CA -0.508 57.787 58.100 0.324 0.000 1.291 95 Y CB -0.353 38.293 38.460 0.311 0.000 1.135 95 Y HN 0.229 nan 8.280 nan 0.000 0.523 96 S N -1.385 114.435 115.700 0.201 0.000 2.419 96 S HA -0.223 4.247 4.470 0.000 0.000 0.235 96 S C 1.373 175.982 174.600 0.015 0.000 1.019 96 S CA 1.646 59.914 58.200 0.114 0.000 0.982 96 S CB -0.145 63.092 63.200 0.061 0.000 0.789 96 S HN 0.372 nan 8.310 nan 0.000 0.490 97 D N 0.742 121.059 120.400 -0.139 0.000 2.351 97 D HA 0.032 4.672 4.640 0.000 0.000 0.216 97 D C 0.541 176.500 176.300 -0.568 0.000 0.968 97 D CA 0.716 54.470 54.000 -0.410 0.000 0.899 97 D CB -0.302 40.111 40.800 -0.644 0.000 0.907 97 D HN 0.579 nan 8.370 nan 0.000 0.514 98 F N 0.009 120.037 119.950 0.129 0.000 2.678 98 F HA 0.192 4.719 4.527 0.000 0.000 0.305 98 F C 0.490 176.413 175.800 0.204 0.000 1.090 98 F CA -0.495 57.599 58.000 0.157 0.000 1.272 98 F CB -0.155 38.918 39.000 0.121 0.000 1.060 98 F HN -0.244 nan 8.300 nan 0.000 0.576 99 N N 2.340 121.178 118.700 0.230 0.000 2.696 99 N HA -0.208 4.532 4.740 0.000 0.000 0.256 99 N C -0.284 175.350 175.510 0.207 0.000 1.031 99 N CA 0.916 54.066 53.050 0.167 0.000 0.730 99 N CB -1.440 37.105 38.487 0.096 0.000 0.894 99 N HN 0.513 nan 8.380 nan 0.000 0.544 100 I N -2.189 118.509 120.570 0.212 0.000 2.664 100 I HA 0.650 4.820 4.170 0.000 0.000 0.308 100 I C 0.508 176.655 176.117 0.050 0.000 0.984 100 I CA -0.680 60.686 61.300 0.109 0.000 1.213 100 I CB 2.020 40.108 38.000 0.147 0.000 1.379 100 I HN 0.170 nan 8.210 nan 0.000 0.501 101 S N 3.114 118.780 115.700 -0.056 0.000 2.575 101 S HA 0.807 5.277 4.470 0.000 0.000 0.278 101 S C -0.682 173.938 174.600 0.033 0.000 1.139 101 S CA -0.723 57.481 58.200 0.006 0.000 0.954 101 S CB 1.533 64.728 63.200 -0.010 0.000 1.054 101 S HN 1.124 nan 8.310 nan 0.000 0.483 102 A N 2.466 125.349 122.820 0.105 0.000 2.260 102 A HA 0.694 5.014 4.320 0.000 0.000 0.314 102 A C -0.201 177.443 177.584 0.101 0.000 1.257 102 A CA -0.683 51.441 52.037 0.145 0.000 0.871 102 A CB 0.090 19.184 19.000 0.156 0.000 1.166 102 A HN 0.833 nan 8.150 nan 0.000 0.522 103 N N 2.667 121.425 118.700 0.096 0.000 2.546 103 N HA 0.446 5.186 4.740 0.000 0.000 0.238 103 N C -1.064 174.484 175.510 0.063 0.000 0.984 103 N CA -0.262 52.829 53.050 0.069 0.000 0.935 103 N CB 0.282 38.800 38.487 0.051 0.000 1.122 103 N HN 0.544 nan 8.380 nan 0.000 0.510 104 I N 2.711 123.313 120.570 0.054 0.000 2.325 104 I HA 0.266 4.437 4.170 0.000 0.000 0.291 104 I C 0.501 176.584 176.117 -0.057 0.000 1.019 104 I CA -0.473 60.823 61.300 -0.007 0.000 1.302 104 I CB 0.975 38.986 38.000 0.018 0.000 1.401 104 I HN 0.472 nan 8.210 nan 0.000 0.485 105 T N 1.532 115.998 114.554 -0.146 0.000 2.942 105 T HA 0.668 5.018 4.350 0.000 0.000 0.289 105 T C -0.611 173.903 174.700 -0.310 0.000 1.044 105 T CA -0.923 61.126 62.100 -0.084 0.000 1.023 105 T CB 1.784 70.639 68.868 -0.023 0.000 1.123 105 T HN 0.466 nan 8.240 nan 0.000 0.512 106 H N -0.640 118.445 119.070 0.025 0.000 2.865 106 H HA 0.666 5.222 4.556 0.000 0.000 0.372 106 H C -1.146 174.222 175.328 0.067 0.000 1.173 106 H CA -0.796 55.259 56.048 0.012 0.000 1.147 106 H CB 1.457 31.193 29.762 -0.042 0.000 1.805 106 H HN 0.896 nan 8.280 nan 0.000 0.553 107 Y N -1.783 118.571 120.300 0.090 0.000 2.545 107 Y HA 0.429 4.980 4.550 0.000 0.000 0.348 107 Y C -0.858 175.095 175.900 0.088 0.000 1.002 107 Y CA -1.439 56.700 58.100 0.065 0.000 1.039 107 Y CB 1.253 39.754 38.460 0.068 0.000 1.271 107 Y HN 0.472 nan 8.280 nan 0.000 0.467 108 D N 4.889 125.414 120.400 0.208 0.000 2.338 108 D HA 0.162 4.803 4.640 0.000 0.000 0.255 108 D C -1.608 174.810 176.300 0.198 0.000 1.237 108 D CA -2.372 51.705 54.000 0.128 0.000 0.883 108 D CB 1.417 42.309 40.800 0.152 0.000 1.087 108 D HN 0.494 nan 8.370 nan 0.000 0.485 109 P HA -0.145 nan 4.420 nan 0.000 0.225 109 P C 0.602 177.831 177.300 -0.119 0.000 1.148 109 P CA 0.794 63.893 63.100 -0.003 0.000 0.779 109 P CB 0.058 31.600 31.700 -0.263 0.000 0.780 110 Y N -0.234 120.100 120.300 0.057 0.000 2.482 110 Y HA 0.192 4.742 4.550 0.000 0.000 0.270 110 Y C 0.704 176.472 175.900 -0.220 0.000 1.152 110 Y CA 0.007 58.079 58.100 -0.046 0.000 1.292 110 Y CB 0.021 38.536 38.460 0.091 0.000 1.070 110 Y HN -0.054 nan 8.280 nan 0.000 0.528 111 D N -1.215 119.170 120.400 -0.025 0.000 2.420 111 D HA 0.102 4.743 4.640 0.000 0.000 0.255 111 D C 0.178 176.450 176.300 -0.046 0.000 1.185 111 D CA -0.623 53.310 54.000 -0.111 0.000 0.904 111 D CB 0.215 41.032 40.800 0.028 0.000 1.102 111 D HN -0.038 nan 8.370 nan 0.000 0.534 112 Y N 1.885 122.124 120.300 -0.103 0.000 2.315 112 Y HA -0.132 4.418 4.550 0.000 0.000 0.288 112 Y C 1.950 177.788 175.900 -0.104 0.000 1.154 112 Y CA 0.699 58.657 58.100 -0.237 0.000 1.229 112 Y CB -0.566 37.388 38.460 -0.845 0.000 0.980 112 Y HN 0.449 nan 8.280 nan 0.000 0.540 113 N N -0.932 117.801 118.700 0.055 0.000 2.270 113 N HA -0.133 4.607 4.740 0.000 0.000 0.181 113 N C 2.144 177.702 175.510 0.081 0.000 1.016 113 N CA 1.151 54.250 53.050 0.082 0.000 0.870 113 N CB -0.347 38.172 38.487 0.053 0.000 0.979 113 N HN 0.283 nan 8.380 nan 0.000 0.431 114 S N 0.316 116.076 115.700 0.101 0.000 2.382 114 S HA -0.089 4.381 4.470 0.000 0.000 0.228 114 S C 1.737 176.385 174.600 0.081 0.000 1.027 114 S CA 0.611 58.875 58.200 0.107 0.000 0.991 114 S CB -0.308 62.991 63.200 0.166 0.000 0.823 114 S HN 0.325 nan 8.310 nan 0.000 0.469 115 F N 1.814 121.745 119.950 -0.031 0.000 2.146 115 F HA -0.003 4.524 4.527 0.000 0.000 0.298 115 F C 2.042 177.688 175.800 -0.256 0.000 1.096 115 F CA 1.335 59.166 58.000 -0.283 0.000 1.275 115 F CB -0.419 38.325 39.000 -0.427 0.000 1.008 115 F HN 0.053 nan 8.300 nan 0.000 0.480 116 V N 0.507 120.420 119.914 -0.002 0.000 2.295 116 V HA -0.296 3.825 4.120 0.000 0.000 0.246 116 V C 2.726 178.712 176.094 -0.180 0.000 1.049 116 V CA 1.791 64.060 62.300 -0.051 0.000 1.024 116 V CB -1.588 30.309 31.823 0.125 0.000 0.648 116 V HN 0.462 nan 8.190 nan 0.000 0.447 117 A N 0.935 123.683 122.820 -0.119 0.000 1.858 117 A HA -0.236 4.084 4.320 0.000 0.000 0.216 117 A C 2.528 179.996 177.584 -0.193 0.000 1.190 117 A CA 2.710 54.679 52.037 -0.114 0.000 0.617 117 A CB -1.135 17.834 19.000 -0.052 0.000 0.827 117 A HN 0.633 nan 8.150 nan 0.000 0.443 118 T N -1.380 113.023 114.554 -0.252 0.000 2.821 118 T HA -0.157 4.193 4.350 0.000 0.000 0.267 118 T C 2.025 176.436 174.700 -0.483 0.000 1.046 118 T CA 1.993 63.920 62.100 -0.289 0.000 1.139 118 T CB -0.876 67.857 68.868 -0.224 0.000 0.871 118 T HN 0.680 nan 8.240 nan 0.000 0.454 119 S N 1.243 116.446 115.700 -0.829 0.000 2.402 119 S HA -0.135 4.336 4.470 0.000 0.000 0.229 119 S C 2.202 176.426 174.600 -0.627 0.000 1.021 119 S CA 1.019 58.473 58.200 -1.244 0.000 0.974 119 S CB -0.568 61.360 63.200 -2.120 0.000 0.800 119 S HN 0.483 nan 8.310 nan 0.000 0.484 120 Q N 2.140 121.724 119.800 -0.359 0.000 2.123 120 Q HA 0.220 4.560 4.340 0.000 0.000 0.199 120 Q C 2.114 178.053 176.000 -0.103 0.000 0.966 120 Q CA 1.630 57.346 55.803 -0.145 0.000 0.845 120 Q CB -0.952 27.727 28.738 -0.098 0.000 0.907 120 Q HN 0.624 nan 8.270 nan 0.000 0.439 121 A N -0.497 122.241 122.820 -0.137 0.000 1.902 121 A HA -0.122 4.198 4.320 0.000 0.000 0.217 121 A C 2.271 179.818 177.584 -0.061 0.000 1.181 121 A CA 1.601 53.587 52.037 -0.085 0.000 0.623 121 A CB -0.934 18.012 19.000 -0.089 0.000 0.818 121 A HN 0.258 nan 8.150 nan 0.000 0.443 122 V N 0.325 120.181 119.914 -0.097 0.000 2.287 122 V HA -0.320 3.800 4.120 0.000 0.000 0.248 122 V C 2.439 178.568 176.094 0.059 0.000 1.053 122 V CA 2.237 64.528 62.300 -0.016 0.000 1.027 122 V CB -0.717 31.091 31.823 -0.025 0.000 0.646 122 V HN 0.591 nan 8.190 nan 0.000 0.447 123 I N -0.274 120.352 120.570 0.094 0.000 2.194 123 I HA -0.299 3.872 4.170 0.000 0.000 0.246 123 I C 2.450 178.592 176.117 0.042 0.000 1.093 123 I CA 1.846 63.204 61.300 0.097 0.000 1.355 123 I CB -0.361 37.703 38.000 0.106 0.000 1.046 123 I HN 0.404 nan 8.210 nan 0.000 0.413 124 E N 0.028 120.239 120.200 0.019 0.000 2.427 124 E HA -0.139 4.211 4.350 0.000 0.000 0.196 124 E C 1.721 178.326 176.600 0.009 0.000 1.028 124 E CA 0.297 56.702 56.400 0.009 0.000 0.864 124 E CB 0.139 29.837 29.700 -0.002 0.000 0.813 124 E HN 0.334 nan 8.360 nan 0.000 0.514 125 E N 0.534 120.742 120.200 0.013 0.000 2.435 125 E HA -0.058 4.292 4.350 0.000 0.000 0.195 125 E C -0.157 176.455 176.600 0.019 0.000 1.029 125 E CA 0.228 56.635 56.400 0.013 0.000 0.865 125 E CB 0.125 29.834 29.700 0.015 0.000 0.833 125 E HN 0.231 nan 8.360 nan 0.000 0.510 126 Q N 0.834 120.651 119.800 0.028 0.000 2.447 126 Q HA -0.158 4.182 4.340 0.000 0.000 0.348 126 Q C -2.191 173.833 176.000 0.040 0.000 1.421 126 Q CA 0.074 55.896 55.803 0.031 0.000 0.978 126 Q CB -1.125 27.623 28.738 0.017 0.000 1.191 126 Q HN 0.260 nan 8.270 nan 0.000 0.371 127 P HA 0.007 nan 4.420 nan 0.000 0.274 127 P C 0.065 177.434 177.300 0.115 0.000 1.246 127 P CA -0.181 62.969 63.100 0.084 0.000 0.795 127 P CB 0.724 32.500 31.700 0.127 0.000 1.006 128 D N -0.433 120.051 120.400 0.140 0.000 2.183 128 D HA 0.046 4.686 4.640 0.000 0.000 0.203 128 D C 1.079 177.569 176.300 0.316 0.000 0.969 128 D CA 1.276 55.403 54.000 0.212 0.000 0.842 128 D CB 0.230 41.176 40.800 0.244 0.000 0.957 128 D HN 0.586 nan 8.370 nan 0.000 0.484 129 G N -0.543 108.516 108.800 0.430 0.000 2.677 129 G HA2 0.497 4.457 3.960 0.000 0.000 0.291 129 G HA3 0.497 4.457 3.960 0.000 0.000 0.291 129 G C -1.197 173.885 174.900 0.303 0.000 1.435 129 G CA -0.409 44.893 45.100 0.338 0.000 0.826 129 G HN -0.036 nan 8.290 nan 0.000 0.491 133 A N 3.547 126.639 122.820 0.453 0.000 2.279 133 A HA 0.695 5.015 4.320 0.000 0.000 0.306 133 A C -2.608 175.230 177.584 0.424 0.000 1.300 133 A CA -1.741 50.507 52.037 0.350 0.000 0.925 133 A CB -0.337 18.845 19.000 0.303 0.000 1.152 133 A HN 0.529 nan 8.150 nan 0.000 0.544 134 P HA 0.129 nan 4.420 nan 0.000 0.272 134 P C 0.307 177.531 177.300 -0.126 0.000 1.223 134 P CA 0.164 63.306 63.100 0.070 0.000 0.784 134 P CB 1.154 32.760 31.700 -0.156 0.000 0.923 135 T N 0.160 114.397 114.554 -0.527 0.000 2.946 135 T HA 0.337 4.688 4.350 0.000 0.000 0.295 135 T C 0.335 174.846 174.700 -0.315 0.000 1.143 135 T CA -0.545 61.316 62.100 -0.399 0.000 0.944 135 T CB 0.174 68.648 68.868 -0.657 0.000 1.800 135 T HN 0.316 nan 8.240 nan 0.000 0.590 136 V N 0.743 120.463 119.914 -0.324 0.000 2.999 136 V HA 0.257 4.378 4.120 0.000 0.000 0.307 136 V C -1.680 174.280 176.094 -0.224 0.000 1.084 136 V CA -1.025 61.113 62.300 -0.271 0.000 1.155 136 V CB -0.331 31.277 31.823 -0.359 0.000 0.975 136 V HN 0.701 nan 8.190 nan 0.000 0.490 137 P HA -0.247 nan 4.420 nan 0.000 0.214 137 P C 1.843 179.071 177.300 -0.119 0.000 1.169 137 P CA 2.314 65.338 63.100 -0.126 0.000 0.908 137 P CB -0.104 31.533 31.700 -0.106 0.000 0.791 138 Q N -2.053 117.652 119.800 -0.159 0.000 2.364 138 Q HA -0.184 4.156 4.340 0.000 0.000 0.209 138 Q C 1.114 176.888 176.000 -0.377 0.000 0.977 138 Q CA 1.533 57.183 55.803 -0.256 0.000 0.885 138 Q CB -0.950 27.593 28.738 -0.326 0.000 0.941 138 Q HN 0.313 nan 8.270 nan 0.000 0.464 139 Y N 0.025 120.226 120.300 -0.164 0.000 2.457 139 Y HA 0.203 4.753 4.550 0.000 0.000 0.263 139 Y C 1.527 177.412 175.900 -0.024 0.000 1.164 139 Y CA 0.698 58.738 58.100 -0.101 0.000 1.274 139 Y CB 0.936 39.286 38.460 -0.184 0.000 1.097 139 Y HN 0.144 nan 8.280 nan 0.000 0.523 140 T N -1.374 113.197 114.554 0.029 0.000 3.023 140 T HA -0.021 4.329 4.350 0.000 0.000 0.249 140 T C 1.836 176.656 174.700 0.201 0.000 1.050 140 T CA 0.248 62.436 62.100 0.146 0.000 1.088 140 T CB 0.215 69.112 68.868 0.047 0.000 0.946 140 T HN 0.143 nan 8.240 nan 0.000 0.480 141 K N 1.401 121.849 120.400 0.079 0.000 2.059 141 K HA -0.146 4.175 4.320 0.000 0.000 0.212 141 K C 2.416 179.054 176.600 0.063 0.000 1.050 141 K CA 1.841 58.160 56.287 0.054 0.000 0.927 141 K CB -0.621 31.874 32.500 -0.008 0.000 0.714 141 K HN 0.325 nan 8.250 nan 0.000 0.447 142 G N 0.423 109.267 108.800 0.073 0.000 2.442 142 G HA2 -0.278 3.682 3.960 0.000 0.000 0.219 142 G HA3 -0.278 3.682 3.960 0.000 0.000 0.219 142 G C 1.295 176.266 174.900 0.118 0.000 1.141 142 G CA 0.721 45.864 45.100 0.073 0.000 0.763 142 G HN 0.387 nan 8.290 nan 0.000 0.554 143 F N 2.958 122.887 119.950 -0.035 0.000 2.051 143 F HA -0.136 4.391 4.527 0.000 0.000 0.296 143 F C 3.041 178.740 175.800 -0.168 0.000 1.122 143 F CA 2.247 60.175 58.000 -0.120 0.000 1.201 143 F CB -0.978 37.934 39.000 -0.147 0.000 0.978 143 F HN 0.238 nan 8.300 nan 0.000 0.472 144 T N -2.035 112.372 114.554 -0.245 0.000 2.746 144 T HA -0.190 4.160 4.350 0.000 0.000 0.267 144 T C 1.725 176.322 174.700 -0.172 0.000 1.039 144 T CA 1.496 63.315 62.100 -0.470 0.000 1.142 144 T CB -0.765 67.905 68.868 -0.329 0.000 0.866 144 T HN 0.198 nan 8.240 nan 0.000 0.444 145 D N 2.076 122.443 120.400 -0.054 0.000 2.104 145 D HA -0.016 4.624 4.640 0.000 0.000 0.194 145 D C 2.528 178.813 176.300 -0.024 0.000 0.994 145 D CA 1.603 55.598 54.000 -0.009 0.000 0.830 145 D CB -0.718 40.086 40.800 0.007 0.000 0.959 145 D HN 0.561 nan 8.370 nan 0.000 0.452 146 A N 0.653 123.449 122.820 -0.040 0.000 1.902 146 A HA -0.135 4.185 4.320 0.000 0.000 0.217 146 A C 2.452 179.998 177.584 -0.063 0.000 1.181 146 A CA 0.996 53.013 52.037 -0.033 0.000 0.623 146 A CB -0.785 18.215 19.000 0.000 0.000 0.818 146 A HN 0.218 nan 8.150 nan 0.000 0.443 147 L N -0.386 120.742 121.223 -0.158 0.000 2.056 147 L HA -0.187 4.153 4.340 0.000 0.000 0.207 147 L C 2.293 179.162 176.870 -0.002 0.000 1.078 147 L CA 1.164 55.926 54.840 -0.129 0.000 0.749 147 L CB -0.663 41.224 42.059 -0.286 0.000 0.901 147 L HN 0.367 nan 8.230 nan 0.000 0.433 148 N N 0.003 118.724 118.700 0.035 0.000 2.166 148 N HA -0.219 4.521 4.740 0.000 0.000 0.186 148 N C 1.777 177.302 175.510 0.025 0.000 1.019 148 N CA 1.204 54.288 53.050 0.058 0.000 0.856 148 N CB -0.044 38.487 38.487 0.075 0.000 0.993 148 N HN 0.414 nan 8.380 nan 0.000 0.426 149 E N 0.266 120.473 120.200 0.012 0.000 2.208 149 E HA 0.032 4.383 4.350 0.000 0.000 0.193 149 E C 1.416 178.021 176.600 0.009 0.000 0.988 149 E CA 0.339 56.745 56.400 0.009 0.000 0.828 149 E CB 0.155 29.858 29.700 0.005 0.000 0.763 149 E HN 0.273 nan 8.360 nan 0.000 0.478 150 L N -0.744 120.483 121.223 0.007 0.000 2.592 150 L HA 0.205 4.545 4.340 0.000 0.000 0.227 150 L C 1.237 178.119 176.870 0.021 0.000 1.127 150 L CA 0.364 55.211 54.840 0.012 0.000 0.884 150 L CB 0.309 42.373 42.059 0.009 0.000 1.065 150 L HN 0.319 nan 8.230 nan 0.000 0.457 151 G N 1.265 110.080 108.800 0.024 0.000 2.160 151 G HA2 -0.292 3.668 3.960 0.000 0.000 0.251 151 G HA3 -0.292 3.668 3.960 0.000 0.000 0.251 151 G C 0.174 175.104 174.900 0.048 0.000 1.008 151 G CA -0.091 45.029 45.100 0.033 0.000 0.724 151 G HN 0.333 nan 8.290 nan 0.000 0.514 152 I N 2.690 123.288 120.570 0.047 0.000 2.297 152 I HA 0.261 4.431 4.170 0.000 0.000 0.291 152 I C -1.483 174.676 176.117 0.071 0.000 1.033 152 I CA -2.242 59.097 61.300 0.066 0.000 1.253 152 I CB 1.294 39.324 38.000 0.050 0.000 1.396 152 I HN -0.047 nan 8.210 nan 0.000 0.476 153 P HA 0.087 nan 4.420 nan 0.000 0.271 153 P C -1.513 175.787 177.300 -0.001 0.000 1.216 153 P CA 0.187 63.250 63.100 -0.061 0.000 0.776 153 P CB 0.550 32.206 31.700 -0.073 0.000 0.881 154 Y N 0.730 120.962 120.300 -0.113 0.000 2.545 154 Y HA 0.775 5.325 4.550 0.000 0.000 0.348 154 Y C -0.877 174.945 175.900 -0.130 0.000 1.002 154 Y CA -1.666 56.400 58.100 -0.058 0.000 1.039 154 Y CB 1.275 39.728 38.460 -0.013 0.000 1.271 154 Y HN 0.142 nan 8.280 nan 0.000 0.467 155 I N 3.420 124.066 120.570 0.126 0.000 2.436 155 I HA 0.281 4.451 4.170 0.000 0.000 0.289 155 I C -1.277 174.877 176.117 0.061 0.000 1.010 155 I CA -0.993 60.324 61.300 0.029 0.000 1.098 155 I CB 1.388 39.450 38.000 0.103 0.000 1.266 155 I HN 0.571 nan 8.210 nan 0.000 0.434 156 Y N 6.436 126.796 120.300 0.100 0.000 2.304 156 Y HA 0.567 5.117 4.550 0.000 0.000 0.328 156 Y C 0.349 176.391 175.900 0.236 0.000 1.123 156 Y CA -0.860 57.240 58.100 -0.001 0.000 1.218 156 Y CB 0.994 39.513 38.460 0.098 0.000 1.207 156 Y HN 0.339 nan 8.280 nan 0.000 0.495 157 I N -1.449 119.343 120.570 0.371 0.000 2.828 157 I HA 0.665 4.835 4.170 0.000 0.000 0.302 157 I C -0.025 176.347 176.117 0.426 0.000 1.101 157 I CA -0.766 60.754 61.300 0.365 0.000 1.031 157 I CB 2.420 40.617 38.000 0.329 0.000 1.231 157 I HN 0.612 nan 8.210 nan 0.000 0.427 158 D N 2.006 122.643 120.400 0.394 0.000 3.507 158 D HA -0.226 4.415 4.640 0.000 0.000 0.208 158 D C 0.183 176.737 176.300 0.422 0.000 1.223 158 D CA 2.297 56.524 54.000 0.378 0.000 2.248 158 D CB -0.975 40.111 40.800 0.477 0.000 1.247 158 D HN 1.219 nan 8.370 nan 0.000 0.475 159 S N -0.732 115.218 115.700 0.418 0.000 2.638 159 S HA 0.704 5.174 4.470 0.000 0.000 0.274 159 S C -1.043 173.479 174.600 -0.130 0.000 1.157 159 S CA -0.104 58.204 58.200 0.179 0.000 0.826 159 S CB 2.353 65.564 63.200 0.017 0.000 1.139 159 S HN 0.673 nan 8.310 nan 0.000 0.474 160 Q N 0.125 119.570 119.800 -0.591 0.000 2.495 160 Q HA 0.724 5.065 4.340 0.000 0.000 0.287 160 Q C -1.529 174.040 176.000 -0.718 0.000 1.078 160 Q CA -1.164 54.091 55.803 -0.912 0.000 0.793 160 Q CB 1.636 29.665 28.738 -1.181 0.000 1.459 160 Q HN 0.737 nan 8.270 nan 0.000 0.422 161 I N 2.261 122.344 120.570 -0.813 0.000 2.428 161 I HA 0.215 4.386 4.170 0.000 0.000 0.279 161 I C 0.780 176.798 176.117 -0.164 0.000 1.040 161 I CA -0.647 60.420 61.300 -0.387 0.000 1.171 161 I CB 1.201 39.020 38.000 -0.301 0.000 1.312 161 I HN 0.751 nan 8.210 nan 0.000 0.470 162 K N 2.719 123.031 120.400 -0.147 0.000 2.160 162 K HA -0.192 4.128 4.320 0.000 0.000 0.206 162 K C 1.076 177.665 176.600 -0.017 0.000 1.047 162 K CA 1.577 57.819 56.287 -0.076 0.000 0.930 162 K CB 0.067 32.521 32.500 -0.077 0.000 0.720 162 K HN 0.696 nan 8.250 nan 0.000 0.450 163 D N -1.143 119.251 120.400 -0.010 0.000 2.395 163 D HA 0.047 4.687 4.640 0.000 0.000 0.226 163 D C -0.332 175.999 176.300 0.052 0.000 1.146 163 D CA -0.063 53.943 54.000 0.011 0.000 0.830 163 D CB 0.532 41.329 40.800 -0.005 0.000 0.958 163 D HN 0.016 nan 8.370 nan 0.000 0.501 164 A N 1.443 124.329 122.820 0.110 0.000 3.474 164 A HA 0.357 4.677 4.320 0.000 0.000 0.251 164 A C -2.732 175.038 177.584 0.310 0.000 1.062 164 A CA -0.978 51.181 52.037 0.203 0.000 0.945 164 A CB 0.458 19.605 19.000 0.244 0.000 1.296 164 A HN 0.031 nan 8.150 nan 0.000 0.592 165 P HA 0.176 nan 4.420 nan 0.000 0.264 165 P C -2.658 174.600 177.300 -0.071 0.000 1.183 165 P CA 0.054 63.205 63.100 0.085 0.000 0.763 165 P CB 0.896 32.593 31.700 -0.005 0.000 0.807 166 P HA 0.211 nan 4.420 nan 0.000 0.317 166 P C 0.652 177.615 177.300 -0.562 0.000 1.301 166 P CA -0.623 61.993 63.100 -0.806 0.000 0.799 166 P CB 1.087 32.326 31.700 -0.769 0.000 1.344 167 L N -0.798 120.051 121.223 -0.624 0.000 2.109 167 L HA 0.290 4.630 4.340 0.000 0.000 0.207 167 L C 0.575 177.251 176.870 -0.323 0.000 1.086 167 L CA 1.783 56.349 54.840 -0.455 0.000 0.760 167 L CB -0.943 40.820 42.059 -0.494 0.000 0.910 167 L HN 0.591 nan 8.230 nan 0.000 0.437 168 A N -1.942 120.710 122.820 -0.280 0.000 2.605 168 A HA 0.513 4.833 4.320 0.000 0.000 0.294 168 A C -1.796 175.700 177.584 -0.147 0.000 1.062 168 A CA -0.427 51.458 52.037 -0.253 0.000 0.682 168 A CB 0.518 19.346 19.000 -0.286 0.000 1.278 168 A HN 0.092 nan 8.150 nan 0.000 0.410 169 F N 0.884 120.587 119.950 -0.413 0.000 2.540 169 F HA 0.857 5.384 4.527 0.001 0.000 0.317 169 F C -2.059 173.447 175.800 -0.491 0.000 1.104 169 F CA -1.776 56.076 58.000 -0.247 0.000 0.913 169 F CB 1.380 40.301 39.000 -0.131 0.000 1.170 169 F HN 0.361 nan 8.300 nan 0.000 0.450 170 F N 4.389 123.855 119.950 -0.807 0.000 2.496 170 F HA 0.769 5.296 4.527 0.000 0.000 0.341 170 F C 0.282 175.548 175.800 -0.890 0.000 1.134 170 F CA -0.645 56.917 58.000 -0.729 0.000 0.968 170 F CB 1.834 40.679 39.000 -0.259 0.000 1.205 170 F HN 0.818 nan 8.300 nan 0.000 0.436 171 G N 2.301 110.631 108.800 -0.785 0.000 2.322 171 G HA2 0.284 4.244 3.960 0.000 0.000 0.295 171 G HA3 0.284 4.244 3.960 0.000 0.000 0.295 171 G C -1.984 172.965 174.900 0.083 0.000 1.369 171 G CA -1.022 43.940 45.100 -0.230 0.000 0.821 171 G HN 0.366 nan 8.290 nan 0.000 0.536 172 Q N -0.027 119.920 119.800 0.244 0.000 2.312 172 Q HA 0.225 4.565 4.340 0.000 0.000 0.236 172 Q C 0.011 176.232 176.000 0.369 0.000 0.965 172 Q CA -0.702 55.258 55.803 0.263 0.000 0.894 172 Q CB 1.109 29.948 28.738 0.167 0.000 1.225 172 Q HN 0.480 nan 8.270 nan 0.000 0.478 173 N N 1.047 119.842 118.700 0.157 0.000 2.421 173 N HA -0.045 4.695 4.740 0.000 0.000 0.260 173 N C 0.671 176.214 175.510 0.054 0.000 1.173 173 N CA 0.140 53.155 53.050 -0.057 0.000 0.960 173 N CB 0.714 38.881 38.487 -0.534 0.000 1.273 173 N HN 0.662 nan 8.380 nan 0.000 0.497 174 S N 3.654 119.413 115.700 0.099 0.000 2.365 174 S HA -0.212 4.258 4.470 0.000 0.000 0.225 174 S C 1.568 176.140 174.600 -0.046 0.000 1.039 174 S CA 0.971 59.171 58.200 -0.000 0.000 1.033 174 S CB -0.565 62.581 63.200 -0.090 0.000 0.887 174 S HN 0.670 nan 8.310 nan 0.000 0.447 175 H N 0.960 120.036 119.070 0.010 0.000 2.321 175 H HA -0.037 4.519 4.556 0.000 0.000 0.300 175 H C 2.553 177.928 175.328 0.079 0.000 1.087 175 H CA 2.006 58.068 56.048 0.024 0.000 1.319 175 H CB -0.449 29.303 29.762 -0.018 0.000 1.379 175 H HN 0.471 nan 8.280 nan 0.000 0.501 176 Q N 0.717 120.606 119.800 0.148 0.000 2.084 176 Q HA -0.113 4.227 4.340 0.000 0.000 0.202 176 Q C 2.631 178.772 176.000 0.235 0.000 0.978 176 Q CA 1.617 57.502 55.803 0.138 0.000 0.844 176 Q CB -0.318 28.422 28.738 0.003 0.000 0.898 176 Q HN 0.194 nan 8.270 nan 0.000 0.426 177 S N -1.083 114.729 115.700 0.185 0.000 2.359 177 S HA -0.134 4.336 4.470 0.000 0.000 0.224 177 S C 1.870 176.718 174.600 0.413 0.000 1.035 177 S CA 1.533 59.892 58.200 0.264 0.000 1.018 177 S CB -0.847 62.500 63.200 0.245 0.000 0.876 177 S HN 0.650 nan 8.310 nan 0.000 0.448 178 G N -0.800 108.197 108.800 0.329 0.000 2.402 178 G HA2 -0.193 3.767 3.960 0.000 0.000 0.216 178 G HA3 -0.193 3.767 3.960 0.000 0.000 0.216 178 G C 1.302 176.465 174.900 0.439 0.000 1.162 178 G CA 0.909 46.242 45.100 0.388 0.000 0.777 178 G HN 0.588 nan 8.290 nan 0.000 0.539 179 Y N 0.505 120.942 120.300 0.229 0.000 2.128 179 Y HA -0.115 4.436 4.550 0.000 0.000 0.284 179 Y C 2.354 178.249 175.900 -0.010 0.000 1.154 179 Y CA 1.704 59.899 58.100 0.159 0.000 1.149 179 Y CB -0.542 38.048 38.460 0.216 0.000 0.976 179 Y HN 0.204 nan 8.280 nan 0.000 0.505 180 F N 0.292 120.309 119.950 0.111 0.000 2.095 180 F HA -0.232 4.295 4.527 0.000 0.000 0.298 180 F C 2.321 178.037 175.800 -0.138 0.000 1.104 180 F CA 1.897 59.869 58.000 -0.046 0.000 1.232 180 F CB -0.861 38.152 39.000 0.021 0.000 0.987 180 F HN 0.043 nan 8.300 nan 0.000 0.475 181 A N 0.578 123.487 122.820 0.149 0.000 1.908 181 A HA -0.136 4.184 4.320 0.000 0.000 0.218 181 A C 2.425 179.986 177.584 -0.038 0.000 1.181 181 A CA 2.063 54.160 52.037 0.100 0.000 0.627 181 A CB -1.647 17.637 19.000 0.474 0.000 0.818 181 A HN 0.584 nan 8.150 nan 0.000 0.445 182 A N -0.025 122.742 122.820 -0.088 0.000 1.877 182 A HA 0.000 4.321 4.320 0.000 0.000 0.216 182 A C 1.693 178.778 177.584 -0.832 0.000 1.186 182 A CA 1.694 53.437 52.037 -0.491 0.000 0.620 182 A CB -0.455 17.980 19.000 -0.942 0.000 0.822 182 A HN 0.619 nan 8.150 nan 0.000 0.443 188 L N -0.149 120.974 121.223 -0.166 0.000 2.095 188 L HA 0.166 4.506 4.340 0.000 0.000 0.204 188 L C 1.464 177.997 176.870 -0.562 0.000 1.080 188 L CA 1.315 55.975 54.840 -0.300 0.000 0.759 188 L CB -0.198 41.649 42.059 -0.353 0.000 0.914 188 L HN 0.277 nan 8.230 nan 0.000 0.439 189 A N -0.466 122.017 122.820 -0.562 0.000 2.842 189 A HA 0.312 4.632 4.320 0.000 0.000 0.298 189 A C 1.692 179.193 177.584 -0.138 0.000 1.293 189 A CA 0.053 51.854 52.037 -0.394 0.000 0.959 189 A CB -0.476 18.346 19.000 -0.297 0.000 1.119 189 A HN 0.157 nan 8.150 nan 0.000 0.564 190 V N -1.536 118.315 119.914 -0.105 0.000 2.236 190 V HA -0.297 3.824 4.120 0.000 0.000 0.255 190 V C 0.676 176.790 176.094 0.033 0.000 1.068 190 V CA 2.351 64.639 62.300 -0.021 0.000 1.044 190 V CB -0.869 30.953 31.823 -0.002 0.000 0.653 190 V HN 0.581 nan 8.190 nan 0.000 0.448 191 N N 0.801 119.522 118.700 0.036 0.000 3.040 191 N HA 0.432 5.172 4.740 0.000 0.000 0.305 191 N C -1.302 174.250 175.510 0.070 0.000 1.611 191 N CA -0.239 52.846 53.050 0.057 0.000 1.049 191 N CB 0.424 38.941 38.487 0.050 0.000 1.342 191 N HN 0.635 nan 8.380 nan 0.000 0.497 192 D N -0.733 119.713 120.400 0.077 0.000 2.252 192 D HA 0.367 5.007 4.640 0.000 0.000 0.245 192 D C 0.978 177.333 176.300 0.091 0.000 1.009 192 D CA -0.571 53.491 54.000 0.103 0.000 0.870 192 D CB 1.548 42.434 40.800 0.143 0.000 1.251 192 D HN -0.129 nan 8.370 nan 0.000 0.460 193 R N 0.667 121.223 120.500 0.092 0.000 2.280 193 R HA 0.228 4.569 4.340 0.000 0.000 0.195 193 R C -0.277 176.072 176.300 0.082 0.000 0.935 193 R CA 0.507 56.655 56.100 0.081 0.000 1.033 193 R CB 0.177 30.520 30.300 0.071 0.000 0.964 193 R HN 0.576 nan 8.270 nan 0.000 0.489 194 E N -0.127 120.131 120.200 0.096 0.000 2.392 194 E HA 0.356 4.707 4.350 0.000 0.000 0.279 194 E C -1.085 175.588 176.600 0.121 0.000 0.964 194 E CA -0.788 55.666 56.400 0.091 0.000 0.777 194 E CB 2.186 31.926 29.700 0.067 0.000 1.249 194 E HN -0.058 nan 8.360 nan 0.000 0.449 195 I N -1.788 118.852 120.570 0.115 0.000 3.042 195 I HA 0.737 4.908 4.170 0.000 0.000 0.310 195 I C -1.287 174.880 176.117 0.083 0.000 1.117 195 I CA -1.090 60.293 61.300 0.139 0.000 1.003 195 I CB 1.776 39.871 38.000 0.158 0.000 1.228 195 I HN 0.314 nan 8.210 nan 0.000 0.443 196 V N 4.671 124.603 119.914 0.031 0.000 2.656 196 V HA 0.640 4.760 4.120 0.000 0.000 0.307 196 V C -0.921 174.917 176.094 -0.426 0.000 1.051 196 V CA -0.601 61.563 62.300 -0.226 0.000 0.893 196 V CB 1.820 33.411 31.823 -0.386 0.000 0.999 196 V HN 0.714 nan 8.190 nan 0.000 0.426 197 I N 6.917 127.220 120.570 -0.446 0.000 2.339 197 I HA 0.429 4.599 4.170 0.000 0.000 0.290 197 I C -0.947 174.874 176.117 -0.492 0.000 0.994 197 I CA -0.228 60.847 61.300 -0.375 0.000 1.191 197 I CB 1.319 39.231 38.000 -0.146 0.000 1.343 197 I HN 0.490 nan 8.210 nan 0.000 0.458 198 F N 5.848 125.687 119.950 -0.185 0.000 2.404 198 F HA 0.586 5.114 4.527 0.000 0.000 0.339 198 F C 0.637 176.369 175.800 -0.114 0.000 1.105 198 F CA -0.448 57.440 58.000 -0.185 0.000 1.087 198 F CB 1.026 39.912 39.000 -0.190 0.000 1.143 198 F HN 0.317 nan 8.300 nan 0.000 0.491 199 R N 1.396 121.947 120.500 0.085 0.000 2.930 199 R HA 0.595 4.935 4.340 0.000 0.000 0.257 199 R C -1.131 175.204 176.300 0.058 0.000 1.107 199 R CA -1.410 54.731 56.100 0.069 0.000 0.999 199 R CB 1.944 32.274 30.300 0.051 0.000 1.209 199 R HN 0.302 nan 8.270 nan 0.000 0.486 200 K N 2.378 122.823 120.400 0.074 0.000 2.535 200 K HA 0.434 4.755 4.320 0.000 0.000 0.253 200 K C -0.681 175.993 176.600 0.123 0.000 0.953 200 K CA -0.346 55.988 56.287 0.080 0.000 0.863 200 K CB 1.435 33.999 32.500 0.108 0.000 1.111 200 K HN 0.602 nan 8.250 nan 0.000 0.431 201 I N -0.954 119.624 120.570 0.012 0.000 2.957 201 I HA 0.653 4.823 4.170 0.000 0.000 0.310 201 I C -0.977 175.020 176.117 -0.201 0.000 1.063 201 I CA -0.885 60.410 61.300 -0.008 0.000 1.033 201 I CB 2.429 40.392 38.000 -0.063 0.000 1.230 201 I HN 0.543 nan 8.210 nan 0.000 0.447 202 H N 1.800 120.638 119.070 -0.387 0.000 3.123 202 H HA 0.262 4.818 4.556 0.001 0.000 0.346 202 H C -0.972 174.204 175.328 -0.254 0.000 1.138 202 H CA -0.125 55.618 56.048 -0.508 0.000 1.273 202 H CB 1.321 30.449 29.762 -1.056 0.000 1.926 202 H HN 0.761 nan 8.280 nan 0.000 0.524 203 E N 3.357 123.148 120.200 -0.681 0.000 2.403 203 E HA -0.246 4.105 4.350 0.000 0.000 0.241 203 E C 1.071 177.551 176.600 -0.201 0.000 1.201 203 E CA 1.539 57.687 56.400 -0.420 0.000 0.721 203 E CB -1.583 27.892 29.700 -0.374 0.000 1.245 203 E HN 1.188 nan 8.360 nan 0.000 0.392 204 G N -1.820 106.880 108.800 -0.166 0.000 2.284 204 G HA2 -0.403 3.557 3.960 0.000 0.000 0.261 204 G HA3 -0.403 3.557 3.960 0.000 0.000 0.261 204 G C 0.533 175.428 174.900 -0.009 0.000 0.997 204 G CA 1.154 46.207 45.100 -0.078 0.000 0.621 204 G HN 1.008 nan 8.290 nan 0.000 0.534 205 V N -1.625 118.310 119.914 0.035 0.000 2.975 205 V HA 0.809 4.929 4.120 0.000 0.000 0.318 205 V C 1.450 177.692 176.094 0.247 0.000 1.077 205 V CA -0.272 62.106 62.300 0.130 0.000 1.000 205 V CB 1.854 33.744 31.823 0.111 0.000 1.066 205 V HN 0.347 nan 8.190 nan 0.000 0.452 206 I N 1.816 122.506 120.570 0.200 0.000 3.226 206 I HA 0.318 4.489 4.170 0.000 0.000 0.277 206 I C 1.669 177.866 176.117 0.134 0.000 1.243 206 I CA 1.250 62.675 61.300 0.208 0.000 1.459 206 I CB -0.154 37.907 38.000 0.102 0.000 1.093 206 I HN 1.242 nan 8.210 nan 0.000 0.453 207 G N 1.481 110.281 108.800 0.000 0.000 2.249 207 G HA2 -0.298 3.662 3.960 0.000 0.000 0.273 207 G HA3 -0.298 3.662 3.960 0.000 0.000 0.273 207 G C 0.236 175.047 174.900 -0.149 0.000 1.036 207 G CA 0.595 45.513 45.100 -0.305 0.000 0.824 207 G HN 0.631 nan 8.290 nan 0.000 0.504 208 S N -0.995 114.696 115.700 -0.016 0.000 2.511 208 S HA 0.431 4.901 4.470 0.000 0.000 0.283 208 S C 1.037 175.637 174.600 -0.000 0.000 1.078 208 S CA 0.255 58.465 58.200 0.016 0.000 0.994 208 S CB 0.200 63.407 63.200 0.012 0.000 1.171 208 S HN 0.164 nan 8.310 nan 0.000 0.444 209 N N 3.280 121.979 118.700 -0.002 0.000 2.104 209 N HA -0.149 4.591 4.740 0.000 0.000 0.190 209 N C 1.617 177.085 175.510 -0.069 0.000 1.024 209 N CA 1.637 54.661 53.050 -0.043 0.000 0.853 209 N CB -0.388 38.060 38.487 -0.065 0.000 1.008 209 N HN 0.763 nan 8.380 nan 0.000 0.424 210 Q N 1.341 121.113 119.800 -0.047 0.000 2.050 210 Q HA -0.058 4.282 4.340 0.000 0.000 0.202 210 Q C 1.855 177.763 176.000 -0.153 0.000 0.980 210 Q CA 1.503 57.256 55.803 -0.082 0.000 0.840 210 Q CB -0.221 28.493 28.738 -0.041 0.000 0.898 210 Q HN 0.416 nan 8.270 nan 0.000 0.424 211 Q N -0.373 119.353 119.800 -0.122 0.000 2.170 211 Q HA -0.204 4.137 4.340 0.000 0.000 0.203 211 Q C 1.850 177.749 176.000 -0.168 0.000 0.976 211 Q CA 1.520 57.251 55.803 -0.120 0.000 0.858 211 Q CB -0.013 28.701 28.738 -0.040 0.000 0.907 211 Q HN 0.530 nan 8.270 nan 0.000 0.433 212 E N -0.349 119.764 120.200 -0.144 0.000 2.060 212 E HA -0.102 4.248 4.350 0.000 0.000 0.189 212 E C 1.998 178.456 176.600 -0.236 0.000 0.974 212 E CA 0.775 57.085 56.400 -0.150 0.000 0.808 212 E CB 0.055 29.709 29.700 -0.077 0.000 0.768 212 E HN 0.108 nan 8.360 nan 0.000 0.453 213 S N -0.031 115.512 115.700 -0.261 0.000 2.423 213 S HA -0.105 4.365 4.470 0.000 0.000 0.231 213 S C 1.901 176.170 174.600 -0.552 0.000 1.014 213 S CA 0.906 58.849 58.200 -0.429 0.000 0.965 213 S CB -0.113 62.850 63.200 -0.395 0.000 0.785 213 S HN 0.195 nan 8.310 nan 0.000 0.495 214 R N 0.595 120.821 120.500 -0.455 0.000 2.075 214 R HA -0.028 4.313 4.340 0.000 0.000 0.232 214 R C 2.490 178.367 176.300 -0.705 0.000 1.126 214 R CA 1.585 57.402 56.100 -0.471 0.000 0.963 214 R CB -0.354 29.682 30.300 -0.440 0.000 0.858 214 R HN 0.576 nan 8.270 nan 0.000 0.435 215 E N 0.956 120.559 120.200 -0.995 0.000 2.110 215 E HA -0.195 4.155 4.350 0.000 0.000 0.193 215 E C 1.873 178.345 176.600 -0.214 0.000 0.988 215 E CA 1.062 56.941 56.400 -0.868 0.000 0.804 215 E CB 0.007 29.362 29.700 -0.576 0.000 0.745 215 E HN 0.303 nan 8.360 nan 0.000 0.458 216 I N 0.377 120.842 120.570 -0.176 0.000 2.179 216 I HA -0.187 3.983 4.170 0.000 0.000 0.242 216 I C 2.544 178.746 176.117 0.142 0.000 1.088 216 I CA 1.207 62.513 61.300 0.010 0.000 1.357 216 I CB -0.553 37.471 38.000 0.040 0.000 1.051 216 I HN 0.239 nan 8.210 nan 0.000 0.409 217 G N 0.503 109.379 108.800 0.126 0.000 2.418 217 G HA2 -0.306 3.654 3.960 0.000 0.000 0.217 217 G HA3 -0.306 3.654 3.960 0.000 0.000 0.217 217 G C 1.613 176.728 174.900 0.358 0.000 1.158 217 G CA 0.502 45.789 45.100 0.311 0.000 0.771 217 G HN 0.326 nan 8.290 nan 0.000 0.545 218 F N 1.532 121.540 119.950 0.096 0.000 2.046 218 F HA -0.070 4.458 4.527 0.000 0.000 0.297 218 F C 2.914 178.825 175.800 0.185 0.000 1.123 218 F CA 1.912 60.000 58.000 0.146 0.000 1.199 218 F CB -0.174 38.898 39.000 0.120 0.000 0.972 218 F HN -0.011 nan 8.300 nan 0.000 0.474 219 R N -0.118 120.572 120.500 0.317 0.000 2.127 219 R HA -0.234 4.106 4.340 0.000 0.000 0.238 219 R C 2.375 178.746 176.300 0.119 0.000 1.134 219 R CA 1.727 57.940 56.100 0.189 0.000 0.975 219 R CB -0.597 29.820 30.300 0.195 0.000 0.865 219 R HN 0.520 nan 8.270 nan 0.000 0.447 220 Q N -0.187 119.721 119.800 0.180 0.000 2.079 220 Q HA -0.154 4.186 4.340 0.000 0.000 0.200 220 Q C 0.427 176.552 176.000 0.208 0.000 0.974 220 Q CA 1.096 57.008 55.803 0.182 0.000 0.840 220 Q CB -0.032 28.839 28.738 0.222 0.000 0.898 220 Q HN 0.276 nan 8.270 nan 0.000 0.430 224 E N -0.513 119.575 120.200 -0.187 0.000 2.170 224 E HA -0.068 4.282 4.350 0.000 0.000 0.191 224 E C 1.142 177.363 176.600 -0.632 0.000 0.981 224 E CA 0.987 57.148 56.400 -0.398 0.000 0.830 224 E CB 0.370 29.793 29.700 -0.462 0.000 0.775 224 E HN 0.432 nan 8.360 nan 0.000 0.470 225 H N -2.377 116.503 119.070 -0.316 0.000 2.927 225 H HA 0.156 4.712 4.556 0.000 0.000 0.255 225 H C 0.178 175.222 175.328 -0.474 0.000 0.974 225 H CA 0.444 56.256 56.048 -0.393 0.000 1.199 225 H CB 0.699 30.143 29.762 -0.529 0.000 1.447 225 H HN 0.132 nan 8.280 nan 0.000 0.467 226 H N 1.032 120.073 119.070 -0.049 0.000 2.616 226 H HA 0.155 4.712 4.556 0.000 0.000 0.229 226 H C -1.707 173.608 175.328 -0.023 0.000 1.418 226 H CA -1.337 54.700 56.048 -0.017 0.000 1.248 226 H CB 0.824 30.593 29.762 0.011 0.000 1.822 226 H HN 0.170 nan 8.280 nan 0.000 0.522 227 P HA -0.154 nan 4.420 nan 0.000 0.219 227 P C 1.311 178.630 177.300 0.032 0.000 1.146 227 P CA 1.187 64.296 63.100 0.015 0.000 0.808 227 P CB 0.413 32.099 31.700 -0.023 0.000 0.779 228 A N -0.703 122.140 122.820 0.038 0.000 2.119 228 A HA -0.018 4.302 4.320 0.000 0.000 0.216 228 A C 1.368 178.988 177.584 0.061 0.000 1.152 228 A CA 0.245 52.306 52.037 0.041 0.000 0.708 228 A CB -1.216 17.803 19.000 0.031 0.000 0.805 228 A HN 0.374 nan 8.150 nan 0.000 0.460 229 C N 1.738 121.090 119.300 0.086 0.000 2.566 229 C HA 0.372 4.833 4.460 0.000 0.000 0.393 229 C C 0.378 175.413 174.990 0.076 0.000 1.309 229 C CA -0.990 58.081 59.018 0.087 0.000 1.801 229 C CB -1.451 26.350 27.740 0.102 0.000 2.493 229 C HN 0.535 nan 8.230 nan 0.000 0.575 230 N N 4.664 123.405 118.700 0.068 0.000 2.497 230 N HA 0.335 5.075 4.740 0.000 0.000 0.271 230 N C -0.653 174.897 175.510 0.067 0.000 1.142 230 N CA -0.039 53.047 53.050 0.060 0.000 0.965 230 N CB 0.439 38.955 38.487 0.048 0.000 1.077 230 N HN 0.662 nan 8.380 nan 0.000 0.462 231 I N 4.311 124.924 120.570 0.073 0.000 2.312 231 I HA 0.224 4.394 4.170 0.000 0.000 0.290 231 I C 0.070 176.207 176.117 0.034 0.000 1.008 231 I CA -0.605 60.748 61.300 0.088 0.000 1.226 231 I CB 0.769 38.858 38.000 0.148 0.000 1.371 231 I HN 0.274 nan 8.210 nan 0.000 0.468 232 L N 6.379 127.596 121.223 -0.011 0.000 2.375 232 L HA 0.508 4.848 4.340 0.000 0.000 0.268 232 L C -0.452 176.355 176.870 -0.106 0.000 1.058 232 L CA -0.644 54.157 54.840 -0.065 0.000 0.803 232 L CB 1.372 43.358 42.059 -0.122 0.000 1.212 232 L HN 0.524 nan 8.230 nan 0.000 0.451 233 E N 1.884 122.022 120.200 -0.104 0.000 2.314 233 E HA 0.599 4.949 4.350 0.000 0.000 0.272 233 E C -1.520 174.969 176.600 -0.185 0.000 0.884 233 E CA -0.589 55.715 56.400 -0.160 0.000 0.753 233 E CB 2.806 32.467 29.700 -0.065 0.000 1.213 233 E HN 0.197 nan 8.360 nan 0.000 0.432 234 L N 2.566 123.609 121.223 -0.300 0.000 2.406 234 L HA 0.513 4.853 4.340 0.000 0.000 0.270 234 L C -1.649 175.165 176.870 -0.093 0.000 0.982 234 L CA -0.524 54.176 54.840 -0.233 0.000 0.843 234 L CB 1.318 43.067 42.059 -0.516 0.000 1.225 234 L HN 0.379 nan 8.230 nan 0.000 0.412 235 N N 6.255 124.940 118.700 -0.025 0.000 2.469 235 N HA 0.362 5.102 4.740 0.000 0.000 0.239 235 N C -0.550 174.989 175.510 0.049 0.000 1.053 235 N CA -0.128 52.922 53.050 0.000 0.000 0.937 235 N CB 1.085 39.558 38.487 -0.023 0.000 1.163 235 N HN 0.603 nan 8.380 nan 0.000 0.509 236 L N 1.933 123.191 121.223 0.058 0.000 2.453 236 L HA 0.180 4.520 4.340 0.000 0.000 0.261 236 L C 0.403 177.349 176.870 0.127 0.000 1.179 236 L CA -0.464 54.442 54.840 0.111 0.000 0.813 236 L CB 0.308 42.386 42.059 0.032 0.000 1.110 236 L HN 0.370 nan 8.230 nan 0.000 0.466 237 H N 0.621 119.674 119.070 -0.028 0.000 2.580 237 H HA 0.259 4.815 4.556 0.000 0.000 0.322 237 H C 0.641 175.935 175.328 -0.056 0.000 1.082 237 H CA 0.160 56.193 56.048 -0.026 0.000 1.383 237 H CB 1.582 31.339 29.762 -0.008 0.000 1.450 237 H HN 0.719 nan 8.280 nan 0.000 0.505 238 A N 2.675 125.469 122.820 -0.043 0.000 1.848 238 A HA -0.217 4.103 4.320 0.000 0.000 0.217 238 A C 1.036 178.551 177.584 -0.115 0.000 1.220 238 A CA 2.046 53.991 52.037 -0.153 0.000 0.645 238 A CB -0.467 18.234 19.000 -0.498 0.000 0.842 238 A HN 0.734 nan 8.150 nan 0.000 0.451 239 D N -0.631 119.657 120.400 -0.188 0.000 2.973 239 D HA 0.507 5.147 4.640 0.000 0.000 0.263 239 D C 0.575 176.872 176.300 -0.005 0.000 1.266 239 D CA 0.475 54.411 54.000 -0.107 0.000 0.975 239 D CB -0.389 40.303 40.800 -0.180 0.000 1.032 239 D HN 0.536 nan 8.370 nan 0.000 0.510 244 D N 0.834 121.212 120.400 -0.038 0.000 2.182 244 D HA -0.133 4.507 4.640 0.000 0.000 0.201 244 D C 1.468 177.707 176.300 -0.102 0.000 0.986 244 D CA 1.259 55.220 54.000 -0.066 0.000 0.847 244 D CB 0.137 40.892 40.800 -0.074 0.000 0.942 244 D HN 0.186 nan 8.370 nan 0.000 0.467 245 S N 0.057 115.729 115.700 -0.047 0.000 2.359 245 S HA -0.142 4.328 4.470 0.000 0.000 0.224 245 S C 1.273 175.868 174.600 -0.009 0.000 1.035 245 S CA 0.570 58.763 58.200 -0.011 0.000 1.018 245 S CB 0.139 63.402 63.200 0.105 0.000 0.876 245 S HN 0.268 nan 8.310 nan 0.000 0.448 249 D N 0.961 121.442 120.400 0.135 0.000 2.106 249 D HA -0.180 4.460 4.640 0.000 0.000 0.191 249 D C 1.220 177.651 176.300 0.218 0.000 0.997 249 D CA 1.989 56.159 54.000 0.282 0.000 0.834 249 D CB 0.119 41.039 40.800 0.199 0.000 0.956 249 D HN 0.394 nan 8.370 nan 0.000 0.448 250 D N -0.410 120.069 120.400 0.132 0.000 2.144 250 D HA -0.137 4.504 4.640 0.000 0.000 0.200 250 D C 1.942 178.283 176.300 0.068 0.000 0.978 250 D CA 0.303 54.352 54.000 0.082 0.000 0.833 250 D CB -0.466 40.368 40.800 0.057 0.000 0.961 250 D HN 0.209 nan 8.370 nan 0.000 0.470 251 F N 0.835 120.759 119.950 -0.043 0.000 2.095 251 F HA -0.197 4.330 4.527 0.000 0.000 0.298 251 F C 1.971 177.668 175.800 -0.171 0.000 1.104 251 F CA 1.362 59.279 58.000 -0.137 0.000 1.232 251 F CB -0.480 38.331 39.000 -0.316 0.000 0.987 251 F HN -0.167 nan 8.300 nan 0.000 0.475 252 F N -0.037 119.930 119.950 0.027 0.000 2.407 252 F HA -0.002 4.525 4.527 0.001 0.000 0.299 252 F C 2.617 178.357 175.800 -0.100 0.000 1.097 252 F CA 1.025 58.987 58.000 -0.063 0.000 1.422 252 F CB -0.542 38.512 39.000 0.089 0.000 1.067 252 F HN -0.138 nan 8.300 nan 0.000 0.539 253 R N 0.448 120.989 120.500 0.069 0.000 2.066 253 R HA -0.144 4.196 4.340 0.000 0.000 0.232 253 R C 2.258 178.487 176.300 -0.117 0.000 1.131 253 R CA 1.299 57.401 56.100 0.004 0.000 0.955 253 R CB -0.197 30.111 30.300 0.014 0.000 0.851 253 R HN 0.090 nan 8.270 nan 0.000 0.432 254 E N -0.132 119.928 120.200 -0.234 0.000 2.106 254 E HA -0.110 4.241 4.350 0.000 0.000 0.192 254 E C -0.106 176.078 176.600 -0.694 0.000 0.984 254 E CA 1.046 57.179 56.400 -0.445 0.000 0.806 254 E CB 0.196 29.594 29.700 -0.503 0.000 0.750 254 E HN 0.427 nan 8.360 nan 0.000 0.458 255 H N -0.202 118.627 119.070 -0.402 0.000 2.348 255 H HA 0.184 4.740 4.556 0.000 0.000 0.232 255 H C -1.842 173.363 175.328 -0.206 0.000 1.419 255 H CA -1.442 54.378 56.048 -0.381 0.000 1.416 255 H CB 1.246 30.587 29.762 -0.703 0.000 1.510 255 H HN 0.115 nan 8.280 nan 0.000 0.507 256 P HA -0.024 nan 4.420 nan 0.000 0.237 256 P C 0.357 177.739 177.300 0.137 0.000 1.178 256 P CA 0.670 63.830 63.100 0.100 0.000 0.766 256 P CB 0.656 32.387 31.700 0.051 0.000 0.876 257 D N -0.561 119.916 120.400 0.127 0.000 2.398 257 D HA 0.048 4.688 4.640 0.000 0.000 0.210 257 D C 0.461 176.877 176.300 0.194 0.000 1.094 257 D CA -0.151 53.934 54.000 0.141 0.000 0.839 257 D CB 0.694 41.554 40.800 0.099 0.000 0.963 257 D HN 0.022 nan 8.370 nan 0.000 0.506 258 V N 1.846 121.912 119.914 0.254 0.000 2.521 258 V HA 0.020 4.141 4.120 0.000 0.000 0.286 258 V C 0.923 177.331 176.094 0.523 0.000 1.034 258 V CA 0.280 62.785 62.300 0.341 0.000 1.045 258 V CB 1.050 33.090 31.823 0.362 0.000 0.974 258 V HN -0.119 nan 8.190 nan 0.000 0.480 259 K N 4.576 125.157 120.400 0.301 0.000 2.348 259 K HA 0.239 4.559 4.320 0.000 0.000 0.194 259 K C -0.020 176.105 176.600 -0.792 0.000 1.052 259 K CA 0.536 56.823 56.287 -0.000 0.000 1.004 259 K CB 0.276 32.673 32.500 -0.172 0.000 0.873 259 K HN 0.848 nan 8.250 nan 0.000 0.523 260 H N -1.147 117.751 119.070 -0.287 0.000 2.717 260 H HA 0.599 5.155 4.556 0.000 0.000 0.366 260 H C -0.110 175.067 175.328 -0.251 0.000 1.132 260 H CA -0.629 55.100 56.048 -0.531 0.000 1.180 260 H CB 2.293 31.922 29.762 -0.223 0.000 1.678 260 H HN 0.138 nan 8.280 nan 0.000 0.537 261 G N 0.695 109.437 108.800 -0.096 0.000 2.725 261 G HA2 0.637 4.598 3.960 0.000 0.000 0.288 261 G HA3 0.637 4.598 3.960 0.000 0.000 0.288 261 G C -1.622 173.372 174.900 0.157 0.000 1.399 261 G CA -0.705 44.539 45.100 0.240 0.000 0.859 261 G HN 0.664 nan 8.290 nan 0.000 0.479 262 I N -0.882 119.735 120.570 0.079 0.000 3.004 262 I HA 0.745 4.915 4.170 0.000 0.000 0.305 262 I C -1.147 174.838 176.117 -0.220 0.000 1.312 262 I CA -0.543 60.681 61.300 -0.128 0.000 0.992 262 I CB 2.535 40.310 38.000 -0.374 0.000 1.282 262 I HN 0.751 nan 8.210 nan 0.000 0.449 263 T N 3.459 117.812 114.554 -0.335 0.000 2.903 263 T HA 0.562 4.912 4.350 0.000 0.000 0.299 263 T C -0.619 173.746 174.700 -0.558 0.000 1.093 263 T CA -0.208 61.693 62.100 -0.331 0.000 1.002 263 T CB 1.124 69.957 68.868 -0.058 0.000 1.127 263 T HN 0.410 nan 8.240 nan 0.000 0.488 264 F N 1.998 121.907 119.950 -0.067 0.000 2.682 264 F HA 0.320 4.847 4.527 0.000 0.000 0.308 264 F C 1.099 176.714 175.800 -0.308 0.000 1.093 264 F CA -0.872 56.963 58.000 -0.275 0.000 1.244 264 F CB -0.042 38.781 39.000 -0.296 0.000 1.052 264 F HN 0.554 nan 8.300 nan 0.000 0.573 265 N N -0.822 117.854 118.700 -0.040 0.000 2.538 265 N HA 0.177 4.917 4.740 0.000 0.000 0.292 265 N C 0.762 176.246 175.510 -0.042 0.000 1.262 265 N CA -0.028 52.991 53.050 -0.051 0.000 0.976 265 N CB 0.250 38.741 38.487 0.006 0.000 1.161 265 N HN -0.102 nan 8.380 nan 0.000 0.598 266 S N -2.467 113.209 115.700 -0.040 0.000 2.634 266 S HA 0.162 4.632 4.470 0.000 0.000 0.221 266 S C 0.037 174.681 174.600 0.075 0.000 0.952 266 S CA -0.280 57.928 58.200 0.013 0.000 0.930 266 S CB -0.567 62.615 63.200 -0.030 0.000 0.780 266 S HN 0.556 nan 8.310 nan 0.000 0.498 267 K N 1.135 121.522 120.400 -0.021 0.000 3.135 267 K HA 0.299 4.620 4.320 0.000 0.000 0.210 267 K C 0.770 177.153 176.600 -0.362 0.000 1.176 267 K CA -0.123 56.031 56.287 -0.222 0.000 1.064 267 K CB 0.963 33.257 32.500 -0.343 0.000 1.009 267 K HN 0.177 nan 8.250 nan 0.000 0.472 268 V N 1.185 121.023 119.914 -0.126 0.000 2.720 268 V HA -0.294 3.826 4.120 0.000 0.000 0.256 268 V C 1.928 177.955 176.094 -0.112 0.000 1.082 268 V CA 1.736 63.965 62.300 -0.117 0.000 1.101 268 V CB -0.491 31.321 31.823 -0.018 0.000 0.693 268 V HN 0.595 nan 8.190 nan 0.000 0.479 269 Y N -0.412 119.882 120.300 -0.012 0.000 2.241 269 Y HA -0.205 4.345 4.550 0.000 0.000 0.286 269 Y C 2.032 177.926 175.900 -0.010 0.000 1.166 269 Y CA 1.757 59.853 58.100 -0.005 0.000 1.203 269 Y CB -1.121 37.345 38.460 0.010 0.000 0.977 269 Y HN 0.286 nan 8.280 nan 0.000 0.529 270 I N 0.631 120.904 120.570 -0.495 0.000 2.151 270 I HA -0.316 3.854 4.170 0.000 0.000 0.243 270 I C 2.242 178.286 176.117 -0.121 0.000 1.080 270 I CA 1.455 62.580 61.300 -0.293 0.000 1.339 270 I CB -0.407 37.344 38.000 -0.416 0.000 1.039 270 I HN 0.277 nan 8.210 nan 0.000 0.409 271 I N 0.554 120.995 120.570 -0.214 0.000 2.353 271 I HA -0.111 4.059 4.170 0.000 0.000 0.248 271 I C 2.694 178.816 176.117 0.009 0.000 1.119 271 I CA 1.501 62.680 61.300 -0.202 0.000 1.417 271 I CB -2.097 35.592 38.000 -0.519 0.000 1.078 271 I HN 0.231 nan 8.210 nan 0.000 0.421 272 G N 1.058 109.869 108.800 0.018 0.000 2.421 272 G HA2 -0.216 3.744 3.960 0.000 0.000 0.216 272 G HA3 -0.216 3.744 3.960 0.000 0.000 0.216 272 G C 1.568 176.512 174.900 0.073 0.000 1.171 272 G CA 0.425 45.564 45.100 0.064 0.000 0.775 272 G HN 0.430 nan 8.290 nan 0.000 0.543 273 E N -0.659 119.604 120.200 0.106 0.000 2.110 273 E HA -0.144 4.206 4.350 0.000 0.000 0.193 273 E C 2.058 178.698 176.600 0.067 0.000 0.988 273 E CA 0.856 57.310 56.400 0.090 0.000 0.804 273 E CB -0.259 29.524 29.700 0.138 0.000 0.745 273 E HN 0.584 nan 8.360 nan 0.000 0.458 274 Y N 1.457 121.744 120.300 -0.022 0.000 2.165 274 Y HA -0.212 4.338 4.550 0.001 0.000 0.286 274 Y C 1.795 177.648 175.900 -0.079 0.000 1.155 274 Y CA 1.412 59.485 58.100 -0.045 0.000 1.164 274 Y CB -0.113 38.315 38.460 -0.052 0.000 0.978 274 Y HN -0.058 nan 8.280 nan 0.000 0.513 275 L N -0.325 120.814 121.223 -0.140 0.000 2.072 275 L HA -0.166 4.175 4.340 0.000 0.000 0.205 275 L C 2.543 179.292 176.870 -0.202 0.000 1.079 275 L CA 1.443 56.137 54.840 -0.243 0.000 0.752 275 L CB -0.694 41.333 42.059 -0.053 0.000 0.906 275 L HN 0.187 nan 8.230 nan 0.000 0.436 276 Q N 0.579 120.315 119.800 -0.108 0.000 2.096 276 Q HA -0.287 4.053 4.340 0.000 0.000 0.204 276 Q C 2.159 178.093 176.000 -0.110 0.000 0.982 276 Q CA 2.090 57.844 55.803 -0.082 0.000 0.850 276 Q CB -0.175 28.541 28.738 -0.036 0.000 0.901 276 Q HN 0.502 nan 8.270 nan 0.000 0.422 277 Q N -0.881 118.837 119.800 -0.135 0.000 2.083 277 Q HA -0.099 4.241 4.340 0.000 0.000 0.198 277 Q C 0.950 176.840 176.000 -0.184 0.000 0.969 277 Q CA 0.986 56.709 55.803 -0.134 0.000 0.838 277 Q CB 0.083 28.756 28.738 -0.109 0.000 0.900 277 Q HN 0.125 nan 8.270 nan 0.000 0.436 278 R N 0.776 121.091 120.500 -0.307 0.000 2.346 278 R HA 0.123 4.463 4.340 0.000 0.000 0.225 278 R C 0.049 176.214 176.300 -0.224 0.000 0.987 278 R CA 0.255 56.169 56.100 -0.309 0.000 1.106 278 R CB -0.502 29.489 30.300 -0.515 0.000 1.090 278 R HN 0.371 nan 8.270 nan 0.000 0.502 279 R N 0.150 120.546 120.500 -0.172 0.000 3.847 279 R HA -0.212 4.128 4.340 0.000 0.000 0.304 279 R C -0.042 176.182 176.300 -0.126 0.000 1.203 279 R CA 1.090 57.116 56.100 -0.122 0.000 0.835 279 R CB -1.479 28.765 30.300 -0.093 0.000 1.253 279 R HN 0.063 nan 8.270 nan 0.000 0.516 280 K N 1.545 121.840 120.400 -0.174 0.000 2.292 280 K HA 0.119 4.440 4.320 0.000 0.000 0.290 280 K C 0.782 177.326 176.600 -0.092 0.000 1.083 280 K CA 0.340 56.531 56.287 -0.160 0.000 0.918 280 K CB 0.764 33.099 32.500 -0.274 0.000 1.089 280 K HN 0.163 nan 8.250 nan 0.000 0.473 281 S N 1.529 117.197 115.700 -0.054 0.000 2.568 281 S HA 0.052 4.522 4.470 0.000 0.000 0.232 281 S C 0.234 174.830 174.600 -0.006 0.000 0.975 281 S CA -0.404 57.779 58.200 -0.027 0.000 0.949 281 S CB 0.087 63.268 63.200 -0.032 0.000 0.829 281 S HN 0.638 nan 8.310 nan 0.000 0.479 282 D N 0.856 121.262 120.400 0.011 0.000 3.071 282 D HA 0.422 5.062 4.640 0.000 0.000 0.259 282 D C -1.047 175.323 176.300 0.117 0.000 1.331 282 D CA -0.475 53.543 54.000 0.031 0.000 0.861 282 D CB -0.305 40.512 40.800 0.028 0.000 1.059 282 D HN 0.336 nan 8.370 nan 0.000 0.486 283 F N 0.547 120.437 119.950 -0.099 0.000 2.651 283 F HA 0.278 4.805 4.527 0.000 0.000 0.327 283 F C -1.399 174.365 175.800 -0.061 0.000 1.133 283 F CA -0.687 57.262 58.000 -0.085 0.000 1.076 283 F CB 0.864 39.875 39.000 0.019 0.000 1.315 283 F HN -0.061 nan 8.300 nan 0.000 0.499 284 S N 6.445 121.850 115.700 -0.492 0.000 2.536 284 S HA 0.902 5.373 4.470 0.000 0.000 0.298 284 S C -1.759 172.701 174.600 -0.234 0.000 1.083 284 S CA -0.843 57.224 58.200 -0.221 0.000 0.995 284 S CB 2.184 65.311 63.200 -0.122 0.000 1.058 284 S HN 0.533 nan 8.310 nan 0.000 0.488 285 L N 2.114 123.303 121.223 -0.057 0.000 2.322 285 L HA 0.627 4.968 4.340 0.000 0.000 0.269 285 L C -0.138 176.729 176.870 -0.006 0.000 1.012 285 L CA -0.831 54.013 54.840 0.008 0.000 0.815 285 L CB 1.237 43.336 42.059 0.067 0.000 1.295 285 L HN 0.790 nan 8.230 nan 0.000 0.438 286 I N 0.323 120.900 120.570 0.012 0.000 2.474 286 I HA 0.668 4.839 4.170 0.000 0.000 0.294 286 I C 0.268 176.370 176.117 -0.026 0.000 1.005 286 I CA -0.259 61.051 61.300 0.017 0.000 1.113 286 I CB 2.210 40.229 38.000 0.032 0.000 1.289 286 I HN 0.699 nan 8.210 nan 0.000 0.436 287 G N 4.549 113.329 108.800 -0.035 0.000 2.866 287 G HA2 0.621 4.582 3.960 0.000 0.000 0.289 287 G HA3 0.621 4.582 3.960 0.000 0.000 0.289 287 G C -2.116 172.748 174.900 -0.061 0.000 1.396 287 G CA -0.379 44.722 45.100 0.002 0.000 0.848 287 G HN 0.383 nan 8.290 nan 0.000 0.515 288 Y N 0.341 120.620 120.300 -0.036 0.000 2.485 288 Y HA 0.469 5.019 4.550 0.001 0.000 0.345 288 Y C -0.134 175.757 175.900 -0.016 0.000 0.998 288 Y CA -0.142 57.941 58.100 -0.028 0.000 1.059 288 Y CB 2.078 40.505 38.460 -0.055 0.000 1.234 288 Y HN 0.600 nan 8.280 nan 0.000 0.461 289 D N 0.897 121.374 120.400 0.128 0.000 10.788 289 D HA -0.160 4.480 4.640 0.000 0.000 0.346 289 D C -1.188 175.177 176.300 0.109 0.000 3.133 289 D CA 0.189 54.272 54.000 0.138 0.000 2.671 289 D CB 0.107 41.017 40.800 0.183 0.000 1.209 289 D HN 0.367 nan 8.370 nan 0.000 0.941 290 L N 1.542 122.833 121.223 0.113 0.000 2.998 290 L HA 0.204 4.544 4.340 0.000 0.000 0.234 290 L C 0.363 177.282 176.870 0.081 0.000 1.350 290 L CA -0.061 54.828 54.840 0.081 0.000 1.202 290 L CB -0.715 41.394 42.059 0.084 0.000 1.583 290 L HN 0.260 nan 8.230 nan 0.000 0.456 291 L N -0.018 121.266 121.223 0.101 0.000 2.456 291 L HA -0.025 4.315 4.340 0.000 0.000 0.272 291 L C 1.921 178.807 176.870 0.027 0.000 1.189 291 L CA 0.653 55.539 54.840 0.078 0.000 0.846 291 L CB 0.177 42.312 42.059 0.127 0.000 1.111 291 L HN 0.413 nan 8.230 nan 0.000 0.475 292 E N 2.466 122.661 120.200 -0.008 0.000 2.068 292 E HA -0.288 4.062 4.350 0.000 0.000 0.207 292 E C 1.899 178.464 176.600 -0.059 0.000 1.032 292 E CA 2.045 58.427 56.400 -0.031 0.000 0.839 292 E CB 0.099 29.772 29.700 -0.045 0.000 0.758 292 E HN 0.510 nan 8.360 nan 0.000 0.457 293 R N 0.011 120.423 120.500 -0.148 0.000 2.127 293 R HA -0.120 4.220 4.340 0.000 0.000 0.238 293 R C 2.125 178.413 176.300 -0.020 0.000 1.134 293 R CA 1.271 57.256 56.100 -0.191 0.000 0.975 293 R CB -0.371 29.564 30.300 -0.609 0.000 0.865 293 R HN 0.248 nan 8.270 nan 0.000 0.447 294 N N 0.391 119.126 118.700 0.058 0.000 2.084 294 N HA -0.117 4.623 4.740 0.000 0.000 0.190 294 N C 1.873 177.416 175.510 0.054 0.000 1.030 294 N CA 1.026 54.148 53.050 0.120 0.000 0.849 294 N CB -0.436 38.131 38.487 0.134 0.000 1.012 294 N HN -0.032 nan 8.380 nan 0.000 0.423 295 V N 0.806 120.737 119.914 0.029 0.000 2.407 295 V HA -0.206 3.914 4.120 0.000 0.000 0.248 295 V C 2.123 178.218 176.094 0.002 0.000 1.055 295 V CA 1.738 64.044 62.300 0.011 0.000 1.049 295 V CB -0.918 30.910 31.823 0.008 0.000 0.662 295 V HN 0.365 nan 8.190 nan 0.000 0.455 296 T N -1.236 113.317 114.554 -0.001 0.000 2.746 296 T HA -0.221 4.129 4.350 0.000 0.000 0.267 296 T C 1.922 176.622 174.700 0.001 0.000 1.039 296 T CA 1.950 64.046 62.100 -0.007 0.000 1.142 296 T CB -0.449 68.409 68.868 -0.017 0.000 0.866 296 T HN 0.554 nan 8.240 nan 0.000 0.444 297 C N 0.828 120.139 119.300 0.018 0.000 2.435 297 C HA 0.099 4.559 4.460 0.000 0.000 0.279 297 C C 2.580 177.570 174.990 0.000 0.000 1.321 297 C CA 0.028 59.058 59.018 0.021 0.000 1.752 297 C CB -1.280 26.492 27.740 0.054 0.000 1.959 297 C HN 0.483 nan 8.230 nan 0.000 0.500 298 L N 1.446 122.668 121.223 -0.003 0.000 2.027 298 L HA -0.082 4.258 4.340 0.000 0.000 0.206 298 L C 2.360 179.213 176.870 -0.029 0.000 1.074 298 L CA 1.932 56.758 54.840 -0.023 0.000 0.745 298 L CB -0.589 41.459 42.059 -0.017 0.000 0.898 298 L HN 0.220 nan 8.230 nan 0.000 0.433 299 K N -0.560 119.828 120.400 -0.018 0.000 2.217 299 K HA -0.102 4.218 4.320 0.000 0.000 0.202 299 K C 1.828 178.416 176.600 -0.020 0.000 1.051 299 K CA 1.404 57.680 56.287 -0.018 0.000 0.952 299 K CB -0.055 32.437 32.500 -0.013 0.000 0.736 299 K HN 0.463 nan 8.250 nan 0.000 0.453 300 E N -0.634 119.555 120.200 -0.019 0.000 2.371 300 E HA -0.019 4.332 4.350 0.000 0.000 0.194 300 E C 0.963 177.547 176.600 -0.026 0.000 1.012 300 E CA 0.470 56.858 56.400 -0.019 0.000 0.860 300 E CB 0.390 30.081 29.700 -0.014 0.000 0.811 300 E HN 0.496 nan 8.360 nan 0.000 0.502 301 G N 1.017 109.796 108.800 -0.035 0.000 2.195 301 G HA2 -0.330 3.631 3.960 0.000 0.000 0.224 301 G HA3 -0.330 3.631 3.960 0.000 0.000 0.224 301 G C 1.257 176.130 174.900 -0.044 0.000 0.990 301 G CA 0.632 45.703 45.100 -0.048 0.000 0.639 301 G HN 0.376 nan 8.290 nan 0.000 0.514 302 T N -1.716 112.824 114.554 -0.022 0.000 2.951 302 T HA 0.384 4.734 4.350 0.000 0.000 0.268 302 T C 0.920 175.618 174.700 -0.003 0.000 1.073 302 T CA 1.207 63.308 62.100 0.001 0.000 1.134 302 T CB 0.450 69.331 68.868 0.021 0.000 0.884 302 T HN 0.785 nan 8.240 nan 0.000 0.479 303 V N 1.721 121.618 119.914 -0.028 0.000 2.448 303 V HA 0.375 4.496 4.120 0.000 0.000 0.295 303 V C 0.791 176.813 176.094 -0.121 0.000 1.025 303 V CA -0.559 61.714 62.300 -0.045 0.000 0.859 303 V CB 1.843 33.658 31.823 -0.013 0.000 0.988 303 V HN 0.288 nan 8.190 nan 0.000 0.431 304 S N 3.734 119.310 115.700 -0.207 0.000 2.388 304 S HA 0.251 4.722 4.470 0.000 0.000 0.223 304 S C 0.010 174.212 174.600 -0.663 0.000 1.034 304 S CA 1.141 59.049 58.200 -0.486 0.000 0.963 304 S CB 0.018 62.840 63.200 -0.629 0.000 0.827 304 S HN 0.546 nan 8.310 nan 0.000 0.481 305 F N -0.112 119.801 119.950 -0.062 0.000 2.613 305 F HA 0.614 5.141 4.527 0.000 0.000 0.310 305 F C -0.686 175.050 175.800 -0.106 0.000 1.085 305 F CA -1.081 56.870 58.000 -0.082 0.000 0.945 305 F CB 1.245 40.190 39.000 -0.091 0.000 1.298 305 F HN -0.161 nan 8.300 nan 0.000 0.455 306 L N 3.271 124.546 121.223 0.087 0.000 2.386 306 L HA 0.615 4.955 4.340 0.000 0.000 0.271 306 L C -1.004 175.779 176.870 -0.145 0.000 0.993 306 L CA -0.682 54.127 54.840 -0.052 0.000 0.819 306 L CB 2.479 44.511 42.059 -0.045 0.000 1.294 306 L HN 0.495 nan 8.230 nan 0.000 0.414 307 I N 2.464 122.847 120.570 -0.312 0.000 2.339 307 I HA 0.551 4.721 4.170 0.000 0.000 0.290 307 I C 0.116 176.101 176.117 -0.221 0.000 0.994 307 I CA -0.246 60.828 61.300 -0.377 0.000 1.191 307 I CB 1.803 39.343 38.000 -0.768 0.000 1.343 307 I HN 0.628 nan 8.210 nan 0.000 0.458 308 A N 5.466 128.199 122.820 -0.144 0.000 2.311 308 A HA 0.613 4.933 4.320 0.000 0.000 0.334 308 A C 0.090 177.710 177.584 0.061 0.000 1.139 308 A CA -0.500 51.529 52.037 -0.013 0.000 0.830 308 A CB 1.166 20.135 19.000 -0.051 0.000 1.234 308 A HN 0.804 nan 8.150 nan 0.000 0.483 309 Q N 0.074 119.958 119.800 0.141 0.000 2.112 309 Q HA 0.286 4.626 4.340 0.000 0.000 0.222 309 Q C -0.717 175.375 176.000 0.153 0.000 0.798 309 Q CA -0.224 55.665 55.803 0.144 0.000 1.060 309 Q CB 0.199 29.027 28.738 0.151 0.000 1.184 309 Q HN 0.762 nan 8.270 nan 0.000 0.475 310 Q N 1.161 121.062 119.800 0.168 0.000 2.454 310 Q HA -0.145 4.195 4.340 0.000 0.000 0.341 310 Q C -1.775 174.273 176.000 0.081 0.000 1.437 310 Q CA 0.324 56.199 55.803 0.118 0.000 0.935 310 Q CB -0.722 28.068 28.738 0.086 0.000 1.164 310 Q HN 0.434 nan 8.270 nan 0.000 0.373 311 P HA -0.211 nan 4.420 nan 0.000 0.215 311 P C 0.645 177.920 177.300 -0.043 0.000 1.153 311 P CA 1.535 64.615 63.100 -0.035 0.000 0.853 311 P CB 0.263 31.767 31.700 -0.326 0.000 0.788 312 E N 0.104 120.286 120.200 -0.031 0.000 2.085 312 E HA -0.164 4.186 4.350 0.000 0.000 0.194 312 E C 2.072 178.687 176.600 0.025 0.000 0.994 312 E CA 0.772 57.170 56.400 -0.003 0.000 0.801 312 E CB -1.417 28.277 29.700 -0.010 0.000 0.743 312 E HN 0.149 nan 8.360 nan 0.000 0.453 313 L N 0.918 122.141 121.223 -0.001 0.000 2.093 313 L HA -0.164 4.176 4.340 0.000 0.000 0.208 313 L C 1.932 178.772 176.870 -0.050 0.000 1.085 313 L CA 1.776 56.610 54.840 -0.010 0.000 0.755 313 L CB -0.444 41.600 42.059 -0.024 0.000 0.904 313 L HN 0.117 nan 8.230 nan 0.000 0.435 314 Q N -0.863 118.912 119.800 -0.042 0.000 2.084 314 Q HA -0.146 4.194 4.340 0.000 0.000 0.202 314 Q C 2.073 177.994 176.000 -0.132 0.000 0.978 314 Q CA 1.468 57.215 55.803 -0.094 0.000 0.844 314 Q CB -0.543 28.226 28.738 0.051 0.000 0.898 314 Q HN 0.677 nan 8.270 nan 0.000 0.426 315 G N 0.227 109.019 108.800 -0.015 0.000 2.402 315 G HA2 -0.260 3.700 3.960 0.000 0.000 0.216 315 G HA3 -0.260 3.700 3.960 0.000 0.000 0.216 315 G C 1.185 176.070 174.900 -0.026 0.000 1.162 315 G CA 0.385 45.493 45.100 0.014 0.000 0.777 315 G HN 0.310 nan 8.290 nan 0.000 0.539 316 F N 2.008 121.885 119.950 -0.123 0.000 2.075 316 F HA -0.067 4.460 4.527 0.000 0.000 0.297 316 F C 2.465 178.136 175.800 -0.215 0.000 1.113 316 F CA 1.696 59.632 58.000 -0.106 0.000 1.218 316 F CB -0.101 38.862 39.000 -0.062 0.000 0.984 316 F HN 0.047 nan 8.300 nan 0.000 0.472 317 N N 0.137 118.745 118.700 -0.154 0.000 2.289 317 N HA -0.152 4.589 4.740 0.000 0.000 0.184 317 N C 1.965 177.023 175.510 -0.753 0.000 1.016 317 N CA 1.368 54.106 53.050 -0.520 0.000 0.872 317 N CB -0.524 37.405 38.487 -0.930 0.000 0.973 317 N HN 0.251 nan 8.380 nan 0.000 0.433 318 S N 0.570 115.878 115.700 -0.655 0.000 2.355 318 S HA 0.006 4.476 4.470 0.000 0.000 0.222 318 S C 1.838 176.253 174.600 -0.307 0.000 1.031 318 S CA 0.557 58.563 58.200 -0.322 0.000 0.993 318 S CB -0.003 63.123 63.200 -0.123 0.000 0.859 318 S HN 0.224 nan 8.310 nan 0.000 0.453 319 I N 1.933 122.278 120.570 -0.375 0.000 2.252 319 I HA -0.099 4.071 4.170 0.000 0.000 0.245 319 I C 2.380 178.125 176.117 -0.621 0.000 1.102 319 I CA 1.272 62.278 61.300 -0.489 0.000 1.385 319 I CB -1.125 36.654 38.000 -0.368 0.000 1.064 319 I HN 0.325 nan 8.210 nan 0.000 0.414 320 K N 0.860 120.894 120.400 -0.610 0.000 2.057 320 K HA -0.171 4.149 4.320 0.000 0.000 0.207 320 K C 2.013 178.401 176.600 -0.353 0.000 1.049 320 K CA 1.917 57.867 56.287 -0.563 0.000 0.931 320 K CB -0.003 32.312 32.500 -0.308 0.000 0.714 320 K HN 0.198 nan 8.250 nan 0.000 0.440 321 T N 1.901 116.317 114.554 -0.230 0.000 2.746 321 T HA -0.084 4.266 4.350 0.000 0.000 0.267 321 T C 1.785 176.390 174.700 -0.158 0.000 1.039 321 T CA 1.193 63.241 62.100 -0.087 0.000 1.142 321 T CB -0.095 68.837 68.868 0.106 0.000 0.866 321 T HN 0.165 nan 8.240 nan 0.000 0.444 322 L N 0.378 121.407 121.223 -0.323 0.000 2.046 322 L HA -0.143 4.197 4.340 0.000 0.000 0.208 322 L C 2.883 179.527 176.870 -0.377 0.000 1.077 322 L CA 1.077 55.660 54.840 -0.427 0.000 0.747 322 L CB -0.657 40.832 42.059 -0.950 0.000 0.896 322 L HN 0.396 nan 8.230 nan 0.000 0.432 323 C N -0.302 118.708 119.300 -0.484 0.000 2.429 323 C HA -0.158 4.302 4.460 0.000 0.000 0.277 323 C C 2.443 177.347 174.990 -0.143 0.000 1.262 323 C CA 0.489 59.268 59.018 -0.399 0.000 1.733 323 C CB -0.781 26.551 27.740 -0.680 0.000 2.010 323 C HN 0.548 nan 8.230 nan 0.000 0.483 324 D N -0.584 119.776 120.400 -0.066 0.000 2.123 324 D HA -0.152 4.488 4.640 0.000 0.000 0.196 324 D C 1.806 178.153 176.300 0.079 0.000 0.992 324 D CA 1.727 55.770 54.000 0.073 0.000 0.833 324 D CB -0.537 40.265 40.800 0.005 0.000 0.954 324 D HN 0.658 nan 8.370 nan 0.000 0.455 325 H N -0.400 118.631 119.070 -0.064 0.000 2.343 325 H HA 0.012 4.569 4.556 0.000 0.000 0.303 325 H C 1.796 177.097 175.328 -0.046 0.000 1.068 325 H CA 1.015 57.030 56.048 -0.055 0.000 1.359 325 H CB -0.144 29.568 29.762 -0.083 0.000 1.402 325 H HN -0.047 nan 8.280 nan 0.000 0.515 326 L N -0.110 121.009 121.223 -0.172 0.000 2.102 326 L HA 0.046 4.386 4.340 0.000 0.000 0.202 326 L C 2.318 179.086 176.870 -0.171 0.000 1.076 326 L CA 1.200 55.936 54.840 -0.174 0.000 0.761 326 L CB -0.634 41.426 42.059 0.001 0.000 0.921 326 L HN 0.389 nan 8.230 nan 0.000 0.444 327 I N -2.343 118.065 120.570 -0.269 0.000 2.364 327 I HA -0.184 3.986 4.170 0.000 0.000 0.241 327 I C 1.892 177.766 176.117 -0.405 0.000 1.082 327 I CA 0.961 62.011 61.300 -0.417 0.000 1.401 327 I CB -0.283 37.230 38.000 -0.812 0.000 1.126 327 I HN 0.013 nan 8.210 nan 0.000 0.429 328 F N 1.002 120.827 119.950 -0.207 0.000 2.710 328 F HA 0.119 4.646 4.527 0.000 0.000 0.298 328 F C 0.712 176.458 175.800 -0.091 0.000 1.137 328 F CA 0.152 58.077 58.000 -0.126 0.000 1.444 328 F CB -0.026 38.908 39.000 -0.110 0.000 1.111 328 F HN -0.051 nan 8.300 nan 0.000 0.580 329 R N 0.833 121.343 120.500 0.015 0.000 3.516 329 R HA -0.207 4.133 4.340 0.000 0.000 0.271 329 R C -0.440 175.870 176.300 0.016 0.000 1.098 329 R CA 0.358 56.431 56.100 -0.045 0.000 0.732 329 R CB -2.505 27.768 30.300 -0.044 0.000 1.152 329 R HN 0.336 nan 8.270 nan 0.000 0.455 330 K N 0.716 121.151 120.400 0.059 0.000 2.087 330 K HA 0.272 4.592 4.320 0.000 0.000 0.255 330 K C 0.532 177.170 176.600 0.064 0.000 0.988 330 K CA -0.746 55.574 56.287 0.054 0.000 0.915 330 K CB 1.014 33.536 32.500 0.038 0.000 1.043 330 K HN -0.053 nan 8.250 nan 0.000 0.457 331 E N 1.098 121.325 120.200 0.045 0.000 2.373 331 E HA 0.199 4.549 4.350 0.000 0.000 0.263 331 E C -1.159 175.457 176.600 0.027 0.000 1.073 331 E CA -0.516 55.910 56.400 0.044 0.000 0.894 331 E CB 1.019 30.731 29.700 0.020 0.000 1.008 331 E HN 0.352 nan 8.360 nan 0.000 0.420 332 V N 0.063 119.980 119.914 0.007 0.000 3.007 332 V HA 0.885 5.005 4.120 0.000 0.000 0.311 332 V C -0.452 175.608 176.094 -0.056 0.000 1.120 332 V CA -0.847 61.442 62.300 -0.019 0.000 0.980 332 V CB 1.510 33.320 31.823 -0.021 0.000 1.033 332 V HN 0.814 nan 8.190 nan 0.000 0.429 333 A N 1.684 124.467 122.820 -0.062 0.000 2.409 333 A HA 0.467 4.787 4.320 0.000 0.000 0.262 333 A C 1.183 178.669 177.584 -0.163 0.000 1.113 333 A CA 0.458 52.438 52.037 -0.094 0.000 0.790 333 A CB 0.623 19.575 19.000 -0.080 0.000 1.046 333 A HN 1.529 nan 8.150 nan 0.000 0.496 334 C N 1.925 121.128 119.300 -0.161 0.000 2.508 334 C HA 0.061 4.521 4.460 0.000 0.000 0.280 334 C C 1.447 176.288 174.990 -0.248 0.000 1.262 334 C CA 1.593 60.493 59.018 -0.196 0.000 1.706 334 C CB -0.771 26.881 27.740 -0.147 0.000 2.078 334 C HN 0.785 nan 8.230 nan 0.000 0.480 335 T N 2.958 117.381 114.554 -0.218 0.000 2.749 335 T HA 0.224 4.574 4.350 0.000 0.000 0.295 335 T C -0.401 174.082 174.700 -0.362 0.000 0.936 335 T CA 0.208 62.139 62.100 -0.281 0.000 1.060 335 T CB -0.055 68.634 68.868 -0.298 0.000 0.904 335 T HN 0.512 nan 8.240 nan 0.000 0.500 336 N N 3.759 122.156 118.700 -0.505 0.000 2.804 336 N HA 0.165 4.905 4.740 0.000 0.000 0.251 336 N C -0.836 174.493 175.510 -0.301 0.000 1.250 336 N CA -0.340 52.464 53.050 -0.409 0.000 0.820 336 N CB 0.827 38.921 38.487 -0.655 0.000 1.156 336 N HN 0.449 nan 8.380 nan 0.000 0.512 340 I N 1.197 121.685 120.570 -0.137 0.000 2.557 340 I HA 0.187 4.357 4.170 0.000 0.000 0.277 340 I C -0.559 175.332 176.117 -0.377 0.000 1.106 340 I CA -0.424 60.711 61.300 -0.274 0.000 1.180 340 I CB 0.691 38.418 38.000 -0.456 0.000 1.392 340 I HN 0.105 nan 8.210 nan 0.000 0.506 341 D N 5.502 125.774 120.400 -0.212 0.000 2.312 341 D HA 0.270 4.910 4.640 0.000 0.000 0.252 341 D C -0.340 175.802 176.300 -0.264 0.000 1.150 341 D CA -0.165 53.713 54.000 -0.203 0.000 0.870 341 D CB 2.426 43.160 40.800 -0.108 0.000 1.153 341 D HN 0.215 nan 8.370 nan 0.000 0.457 342 L N 3.806 124.905 121.223 -0.206 0.000 2.272 342 L HA 0.280 4.620 4.340 0.000 0.000 0.289 342 L C -1.378 175.407 176.870 -0.142 0.000 1.032 342 L CA -0.449 54.318 54.840 -0.120 0.000 0.810 342 L CB 0.577 42.639 42.059 0.005 0.000 1.205 342 L HN 0.119 nan 8.230 nan 0.000 0.422 343 L N 4.352 125.500 121.223 -0.124 0.000 2.346 343 L HA 0.693 5.034 4.340 0.000 0.000 0.274 343 L C 0.289 177.202 176.870 0.071 0.000 1.007 343 L CA -0.319 54.457 54.840 -0.105 0.000 0.818 343 L CB 1.649 43.568 42.059 -0.234 0.000 1.284 343 L HN 0.775 nan 8.230 nan 0.000 0.424 344 T N -1.990 112.612 114.554 0.080 0.000 2.831 344 T HA 0.365 4.715 4.350 0.000 0.000 0.287 344 T C 0.831 175.552 174.700 0.035 0.000 1.070 344 T CA -0.692 61.473 62.100 0.108 0.000 1.010 344 T CB 2.135 71.101 68.868 0.163 0.000 1.264 344 T HN 0.584 nan 8.240 nan 0.000 0.532 345 K N -0.010 120.395 120.400 0.009 0.000 2.147 345 K HA -0.108 4.213 4.320 0.000 0.000 0.205 345 K C 1.301 177.919 176.600 0.031 0.000 1.049 345 K CA 1.596 57.885 56.287 0.003 0.000 0.936 345 K CB -0.150 32.341 32.500 -0.016 0.000 0.722 345 K HN 0.610 nan 8.250 nan 0.000 0.446 346 E N -0.023 120.206 120.200 0.049 0.000 2.502 346 E HA -0.072 4.278 4.350 0.000 0.000 0.194 346 E C 0.622 177.294 176.600 0.120 0.000 1.062 346 E CA 0.839 57.286 56.400 0.078 0.000 0.867 346 E CB 0.085 29.825 29.700 0.067 0.000 0.888 346 E HN 0.689 nan 8.360 nan 0.000 0.510 347 N N -1.257 117.509 118.700 0.111 0.000 2.067 347 N HA 0.045 4.786 4.740 0.000 0.000 0.227 347 N C 1.383 176.972 175.510 0.133 0.000 1.348 347 N CA -0.136 53.010 53.050 0.160 0.000 0.879 347 N CB -0.088 38.469 38.487 0.117 0.000 1.109 347 N HN 0.005 nan 8.380 nan 0.000 0.501 348 I N 2.260 122.860 120.570 0.049 0.000 2.208 348 I HA -0.256 3.914 4.170 0.000 0.000 0.245 348 I C 0.992 177.085 176.117 -0.040 0.000 1.097 348 I CA 1.795 63.093 61.300 -0.004 0.000 1.363 348 I CB -0.125 37.859 38.000 -0.027 0.000 1.051 348 I HN 0.079 nan 8.210 nan 0.000 0.413 349 D N -0.333 120.011 120.400 -0.093 0.000 2.265 349 D HA -0.200 4.440 4.640 0.000 0.000 0.208 349 D C 1.340 177.391 176.300 -0.415 0.000 0.977 349 D CA 1.489 55.327 54.000 -0.269 0.000 0.871 349 D CB -0.237 40.320 40.800 -0.406 0.000 0.925 349 D HN 0.514 nan 8.370 nan 0.000 0.485 350 Y N -1.391 118.937 120.300 0.046 0.000 2.485 350 Y HA 0.120 4.671 4.550 0.000 0.000 0.260 350 Y C 0.051 175.951 175.900 0.001 0.000 1.173 350 Y CA -0.690 57.458 58.100 0.079 0.000 1.252 350 Y CB -0.227 38.279 38.460 0.077 0.000 1.123 350 Y HN -0.119 nan 8.280 nan 0.000 0.524 351 Y N 2.633 122.781 120.300 -0.253 0.000 2.452 351 Y HA 0.395 4.946 4.550 0.000 0.000 0.348 351 Y C -0.219 175.270 175.900 -0.685 0.000 0.985 351 Y CA -0.429 57.493 58.100 -0.296 0.000 1.214 351 Y CB -0.204 38.138 38.460 -0.197 0.000 1.136 351 Y HN 0.114 nan 8.280 nan 0.000 0.523 352 H N 0.000 118.788 119.070 -0.470 0.000 2.539 352 H HA 0.000 4.556 4.556 0.000 0.000 0.296 352 H CA 0.000 55.798 56.048 -0.417 0.000 1.023 352 H CB 0.000 29.657 29.762 -0.175 0.000 1.292 352 H HN 0.000 nan 8.280 nan 0.000 0.496