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 3mw2_1_B DATA FIRST_RESID 84 DATA SEQUENCE GSTYIFSKGG GQITYKWPPN DRPSTRADRL AIGFSTVQKE AVLVRVDSSS DATA SEQUENCE GLGDYLELHI HQGKIGVKFN VGTDDIAIEE SNAIINDGKY HVVRFTRSGG DATA SEQUENCE NATLQVDSWP VIERYXXXXX XXERLAIARQ RIPYRLGRVV DEWLLDKGRQ DATA SEQUENCE LTIFNSQATI IIGGKEQGQP FQGQLSGLYY NGLKVLNMAA ENDANIAIVG DATA SEQUENCE NVRLV 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 84 G HA2 0.000 nan 3.960 nan 0.000 0.244 84 G HA3 0.000 3.963 3.960 0.005 0.000 0.244 84 G C 0.000 174.934 174.900 0.057 0.000 0.946 84 G CA 0.000 45.139 45.100 0.066 0.000 0.502 85 S N 1.262 117.014 115.700 0.087 0.000 2.475 85 S HA 0.649 5.122 4.470 0.005 0.000 0.281 85 S C -0.377 174.300 174.600 0.128 0.000 1.198 85 S CA -0.122 58.123 58.200 0.075 0.000 1.063 85 S CB 1.328 64.589 63.200 0.101 0.000 0.972 85 S HN 0.548 nan 8.310 nan 0.000 0.486 86 T N 3.715 118.289 114.554 0.033 0.000 2.823 86 T HA 0.530 4.883 4.350 0.005 0.000 0.279 86 T C -1.211 173.474 174.700 -0.024 0.000 0.998 86 T CA -0.285 61.872 62.100 0.095 0.000 0.994 86 T CB 0.541 69.444 68.868 0.059 0.000 0.960 86 T HN 0.449 nan 8.240 nan 0.000 0.448 87 Y N 1.190 121.577 120.300 0.144 0.000 2.425 87 Y HA 0.572 5.125 4.550 0.005 0.000 0.344 87 Y C -0.046 175.964 175.900 0.183 0.000 0.969 87 Y CA -1.130 57.029 58.100 0.098 0.000 1.052 87 Y CB 1.320 39.820 38.460 0.066 0.000 1.215 87 Y HN 0.498 nan 8.280 nan 0.000 0.451 88 I N 3.775 124.460 120.570 0.191 0.000 2.392 88 I HA 0.306 4.479 4.170 0.005 0.000 0.295 88 I C -1.072 175.097 176.117 0.088 0.000 0.985 88 I CA -0.470 60.954 61.300 0.207 0.000 1.221 88 I CB 0.927 38.987 38.000 0.101 0.000 1.366 88 I HN 0.418 nan 8.210 nan 0.000 0.467 89 F N 4.219 124.252 119.950 0.139 0.000 2.375 89 F HA 0.357 4.887 4.527 0.005 0.000 0.361 89 F C 0.797 176.585 175.800 -0.020 0.000 1.117 89 F CA -0.281 57.765 58.000 0.076 0.000 1.037 89 F CB 1.343 40.407 39.000 0.105 0.000 1.192 89 F HN 0.453 nan 8.300 nan 0.000 0.452 90 S N 1.851 117.616 115.700 0.108 0.000 2.552 90 S HA 0.310 4.784 4.470 0.005 0.000 0.271 90 S C -0.059 174.567 174.600 0.045 0.000 1.168 90 S CA -0.968 57.263 58.200 0.052 0.000 1.026 90 S CB 0.428 63.644 63.200 0.027 0.000 1.120 90 S HN 0.439 nan 8.310 nan 0.000 0.514 91 K N 0.736 121.150 120.400 0.024 0.000 2.383 91 K HA 0.426 4.749 4.320 0.005 0.000 0.286 91 K C 0.864 177.480 176.600 0.027 0.000 1.051 91 K CA 0.544 56.841 56.287 0.017 0.000 0.974 91 K CB 0.387 32.892 32.500 0.009 0.000 0.968 91 K HN 0.834 nan 8.250 nan 0.000 0.475 92 G N 1.862 110.680 108.800 0.030 0.000 2.612 92 G HA2 -0.035 3.928 3.960 0.005 0.000 0.200 92 G HA3 -0.035 3.928 3.960 0.005 0.000 0.200 92 G C 0.304 175.238 174.900 0.056 0.000 1.053 92 G CA -0.282 44.840 45.100 0.036 0.000 0.707 92 G HN 1.183 nan 8.290 nan 0.000 0.497 93 G N -0.816 108.039 108.800 0.092 0.000 2.674 93 G HA2 0.599 4.562 3.960 0.005 0.000 0.686 93 G HA3 0.599 4.562 3.960 0.005 0.000 0.686 93 G C 0.190 175.204 174.900 0.189 0.000 1.195 93 G CA 0.760 45.952 45.100 0.154 0.000 0.776 93 G HN 2.240 nan 8.290 nan 0.000 0.654 94 G N -0.739 108.268 108.800 0.345 0.000 2.727 94 G HA2 0.876 4.839 3.960 0.005 0.000 0.289 94 G HA3 0.876 4.839 3.960 0.005 0.000 0.289 94 G C -1.050 174.094 174.900 0.406 0.000 1.418 94 G CA 0.218 45.482 45.100 0.273 0.000 0.818 94 G HN 0.966 nan 8.290 nan 0.000 0.486 95 Q N -0.674 119.274 119.800 0.247 0.000 2.309 95 Q HA 0.572 4.915 4.340 0.005 0.000 0.273 95 Q C -1.685 174.375 176.000 0.100 0.000 1.040 95 Q CA -0.609 55.322 55.803 0.214 0.000 0.834 95 Q CB 2.425 31.228 28.738 0.109 0.000 1.345 95 Q HN 0.500 nan 8.270 nan 0.000 0.414 96 I N 2.100 122.726 120.570 0.093 0.000 2.433 96 I HA 0.473 4.646 4.170 0.005 0.000 0.292 96 I C -0.713 175.398 176.117 -0.011 0.000 1.001 96 I CA -0.488 60.801 61.300 -0.019 0.000 1.119 96 I CB 2.354 40.291 38.000 -0.105 0.000 1.289 96 I HN 0.488 nan 8.210 nan 0.000 0.438 97 T N 4.747 119.286 114.554 -0.024 0.000 2.847 97 T HA 0.310 4.663 4.350 0.005 0.000 0.291 97 T C -0.994 173.688 174.700 -0.029 0.000 0.998 97 T CA -0.503 61.584 62.100 -0.022 0.000 0.967 97 T CB 0.625 69.478 68.868 -0.025 0.000 0.954 97 T HN 0.327 nan 8.240 nan 0.000 0.441 98 Y N 2.648 122.845 120.300 -0.171 0.000 2.334 98 Y HA 0.599 5.153 4.550 0.005 0.000 0.328 98 Y C 0.030 175.775 175.900 -0.259 0.000 1.130 98 Y CA -0.727 57.221 58.100 -0.253 0.000 1.163 98 Y CB 0.986 39.218 38.460 -0.381 0.000 1.207 98 Y HN 0.499 nan 8.280 nan 0.000 0.471 99 K N 7.026 126.893 120.400 -0.888 0.000 2.656 99 K HA 0.166 4.489 4.320 0.005 0.000 0.241 99 K C -1.379 174.848 176.600 -0.623 0.000 0.967 99 K CA -0.526 55.470 56.287 -0.486 0.000 0.946 99 K CB 0.602 32.948 32.500 -0.256 0.000 1.164 99 K HN 0.683 nan 8.250 nan 0.000 0.459 100 W N 4.419 125.543 121.300 -0.293 0.000 2.343 100 W HA 0.004 4.667 4.660 0.005 0.000 0.337 100 W C -1.882 174.566 176.519 -0.118 0.000 1.320 100 W CA -1.101 56.184 57.345 -0.101 0.000 1.290 100 W CB -0.071 29.433 29.460 0.073 0.000 1.206 100 W HN 0.398 nan 8.180 nan 0.000 0.565 101 P HA -0.103 nan 4.420 nan 0.000 0.264 101 P C -1.409 175.944 177.300 0.087 0.000 1.179 101 P CA -0.255 62.880 63.100 0.058 0.000 0.763 101 P CB 0.029 31.765 31.700 0.060 0.000 0.806 102 P HA -0.272 nan 4.420 nan 0.000 0.217 102 P C 0.916 178.237 177.300 0.036 0.000 1.162 102 P CA 1.837 64.961 63.100 0.039 0.000 0.901 102 P CB -0.126 31.587 31.700 0.021 0.000 0.793 103 N N -0.938 117.783 118.700 0.034 0.000 2.362 103 N HA -0.048 4.695 4.740 0.005 0.000 0.204 103 N C 0.294 175.821 175.510 0.028 0.000 1.166 103 N CA 0.450 53.514 53.050 0.023 0.000 0.831 103 N CB -0.571 37.928 38.487 0.020 0.000 1.008 103 N HN -0.063 nan 8.380 nan 0.000 0.472 104 D N -1.262 119.170 120.400 0.052 0.000 2.520 104 D HA 0.183 4.826 4.640 0.005 0.000 0.223 104 D C -0.285 175.992 176.300 -0.039 0.000 1.186 104 D CA -0.128 53.913 54.000 0.069 0.000 0.821 104 D CB 0.473 41.389 40.800 0.193 0.000 1.072 104 D HN 0.068 nan 8.370 nan 0.000 0.518 105 R N 1.944 122.388 120.500 -0.095 0.000 2.473 105 R HA 0.120 4.463 4.340 0.005 0.000 0.315 105 R C -2.276 173.771 176.300 -0.423 0.000 0.972 105 R CA -0.685 55.220 56.100 -0.325 0.000 1.047 105 R CB 0.005 30.198 30.300 -0.178 0.000 0.932 105 R HN 0.083 nan 8.270 nan 0.000 0.411 106 P HA 0.149 nan 4.420 nan 0.000 0.276 106 P C -0.876 176.180 177.300 -0.406 0.000 1.244 106 P CA -0.412 62.390 63.100 -0.496 0.000 0.801 106 P CB 1.136 32.488 31.700 -0.580 0.000 1.006 107 S N 0.131 115.680 115.700 -0.251 0.000 2.707 107 S HA 0.562 5.035 4.470 0.005 0.000 0.303 107 S C -0.560 173.974 174.600 -0.111 0.000 1.132 107 S CA -0.546 57.555 58.200 -0.164 0.000 1.046 107 S CB 0.805 63.948 63.200 -0.095 0.000 1.004 107 S HN 0.597 nan 8.310 nan 0.000 0.483 108 T N -0.271 114.238 114.554 -0.075 0.000 2.908 108 T HA 0.544 4.897 4.350 0.005 0.000 0.290 108 T C 0.677 175.390 174.700 0.022 0.000 1.034 108 T CA -1.020 61.055 62.100 -0.042 0.000 1.010 108 T CB 1.828 70.653 68.868 -0.071 0.000 1.068 108 T HN 0.540 nan 8.240 nan 0.000 0.481 109 R N 0.625 121.125 120.500 -0.001 0.000 2.282 109 R HA 0.535 4.878 4.340 0.005 0.000 0.195 109 R C 0.189 176.481 176.300 -0.013 0.000 0.909 109 R CA 0.039 56.143 56.100 0.006 0.000 1.039 109 R CB 0.219 30.519 30.300 -0.000 0.000 1.015 109 R HN 0.765 nan 8.270 nan 0.000 0.513 110 A N 1.103 123.904 122.820 -0.032 0.000 2.449 110 A HA 0.603 4.926 4.320 0.005 0.000 0.302 110 A C -1.837 175.703 177.584 -0.073 0.000 1.048 110 A CA -0.890 51.108 52.037 -0.065 0.000 0.708 110 A CB 1.730 20.689 19.000 -0.068 0.000 1.274 110 A HN 0.261 nan 8.150 nan 0.000 0.410 111 D N 0.594 120.938 120.400 -0.093 0.000 2.601 111 D HA 0.602 5.245 4.640 0.005 0.000 0.230 111 D C -0.873 175.380 176.300 -0.079 0.000 1.106 111 D CA -0.304 53.656 54.000 -0.067 0.000 0.873 111 D CB 1.939 42.812 40.800 0.122 0.000 1.515 111 D HN 0.534 nan 8.370 nan 0.000 0.468 112 R N 0.718 121.188 120.500 -0.050 0.000 2.514 112 R HA 0.610 4.953 4.340 0.005 0.000 0.296 112 R C -1.242 175.198 176.300 0.235 0.000 1.012 112 R CA -0.873 55.270 56.100 0.072 0.000 0.897 112 R CB 2.217 32.582 30.300 0.109 0.000 1.184 112 R HN 0.261 nan 8.270 nan 0.000 0.440 113 L N 1.687 123.125 121.223 0.359 0.000 2.388 113 L HA 0.917 5.261 4.340 0.005 0.000 0.264 113 L C -1.608 175.462 176.870 0.333 0.000 0.998 113 L CA -0.318 54.785 54.840 0.439 0.000 0.817 113 L CB 2.344 44.688 42.059 0.475 0.000 1.338 113 L HN 0.825 nan 8.230 nan 0.000 0.414 114 A N 5.042 128.047 122.820 0.307 0.000 2.566 114 A HA 0.837 5.160 4.320 0.005 0.000 0.297 114 A C -1.727 175.976 177.584 0.199 0.000 1.059 114 A CA -0.346 51.826 52.037 0.224 0.000 0.691 114 A CB 1.180 20.293 19.000 0.187 0.000 1.282 114 A HN 0.943 nan 8.150 nan 0.000 0.401 115 I N 0.752 121.422 120.570 0.167 0.000 2.828 115 I HA 0.630 4.803 4.170 0.005 0.000 0.295 115 I C -0.037 176.187 176.117 0.179 0.000 1.459 115 I CA -0.430 60.968 61.300 0.163 0.000 1.015 115 I CB 2.118 40.181 38.000 0.104 0.000 1.345 115 I HN 0.982 nan 8.210 nan 0.000 0.449 116 G N 5.000 113.911 108.800 0.185 0.000 2.371 116 G HA2 0.690 4.653 3.960 0.005 0.000 0.326 116 G HA3 0.690 4.653 3.960 0.005 0.000 0.326 116 G C -1.357 173.661 174.900 0.196 0.000 1.127 116 G CA -0.393 44.742 45.100 0.057 0.000 0.885 116 G HN 0.632 nan 8.290 nan 0.000 0.477 117 F N -0.106 119.807 119.950 -0.061 0.000 2.686 117 F HA 0.833 5.363 4.527 0.004 0.000 0.311 117 F C -0.487 175.433 175.800 0.199 0.000 1.128 117 F CA -1.347 56.715 58.000 0.104 0.000 0.946 117 F CB 1.877 40.880 39.000 0.004 0.000 1.336 117 F HN 0.692 nan 8.300 nan 0.000 0.457 118 S N 0.548 116.548 115.700 0.499 0.000 2.543 118 S HA 0.768 5.241 4.470 0.005 0.000 0.271 118 S C -1.153 173.739 174.600 0.487 0.000 1.148 118 S CA -0.360 58.075 58.200 0.392 0.000 0.914 118 S CB 1.491 64.835 63.200 0.239 0.000 1.096 118 S HN 1.281 nan 8.310 nan 0.000 0.471 119 T N 0.085 114.889 114.554 0.415 0.000 2.830 119 T HA 0.514 4.867 4.350 0.005 0.000 0.322 119 T C -0.276 174.538 174.700 0.191 0.000 1.501 119 T CA 0.038 62.298 62.100 0.266 0.000 1.036 119 T CB 1.401 70.493 68.868 0.374 0.000 1.379 119 T HN 1.722 nan 8.240 nan 0.000 0.493 120 V N 0.513 120.484 119.914 0.095 0.000 3.276 120 V HA 0.508 4.631 4.120 0.005 0.000 0.319 120 V C 0.369 176.500 176.094 0.062 0.000 1.427 120 V CA -0.161 62.189 62.300 0.083 0.000 1.102 120 V CB -0.234 31.622 31.823 0.056 0.000 1.020 120 V HN 0.729 nan 8.190 nan 0.000 0.456 121 Q N 0.688 120.525 119.800 0.060 0.000 2.259 121 Q HA 0.405 4.748 4.340 0.005 0.000 0.246 121 Q C 0.421 176.456 176.000 0.059 0.000 0.920 121 Q CA -0.252 55.575 55.803 0.041 0.000 0.895 121 Q CB 2.085 30.836 28.738 0.021 0.000 1.220 121 Q HN 0.358 nan 8.270 nan 0.000 0.439 122 K N 0.724 121.151 120.400 0.046 0.000 2.137 122 K HA 0.018 4.341 4.320 0.005 0.000 0.202 122 K C -0.037 176.602 176.600 0.065 0.000 1.052 122 K CA 0.858 57.175 56.287 0.050 0.000 0.961 122 K CB 0.528 33.050 32.500 0.036 0.000 0.741 122 K HN 0.470 nan 8.250 nan 0.000 0.452 123 E N -0.152 120.085 120.200 0.061 0.000 2.248 123 E HA 0.590 4.943 4.350 0.005 0.000 0.267 123 E C -1.297 175.342 176.600 0.066 0.000 0.877 123 E CA -0.618 55.834 56.400 0.087 0.000 0.759 123 E CB 2.246 31.987 29.700 0.069 0.000 1.182 123 E HN 0.132 nan 8.360 nan 0.000 0.418 124 A N 1.479 124.336 122.820 0.062 0.000 2.586 124 A HA 0.429 4.752 4.320 0.005 0.000 0.296 124 A C -1.506 176.079 177.584 0.002 0.000 1.040 124 A CA -0.615 51.457 52.037 0.057 0.000 0.701 124 A CB 1.046 20.131 19.000 0.142 0.000 1.277 124 A HN 0.235 nan 8.150 nan 0.000 0.413 125 V N 2.815 122.724 119.914 -0.007 0.000 2.435 125 V HA 0.396 4.520 4.120 0.005 0.000 0.290 125 V C 0.434 176.432 176.094 -0.159 0.000 1.030 125 V CA -0.143 62.119 62.300 -0.062 0.000 0.881 125 V CB 1.296 33.098 31.823 -0.036 0.000 0.983 125 V HN 0.868 nan 8.190 nan 0.000 0.445 126 L N 5.322 126.378 121.223 -0.278 0.000 2.262 126 L HA 0.344 4.687 4.340 0.005 0.000 0.197 126 L C 0.246 176.906 176.870 -0.350 0.000 1.073 126 L CA 1.147 55.699 54.840 -0.479 0.000 0.800 126 L CB 0.188 41.872 42.059 -0.626 0.000 0.987 126 L HN 0.451 nan 8.230 nan 0.000 0.470 127 V N -0.663 119.099 119.914 -0.253 0.000 2.888 127 V HA 0.525 4.648 4.120 0.005 0.000 0.309 127 V C -0.810 175.207 176.094 -0.128 0.000 1.114 127 V CA -0.792 61.398 62.300 -0.184 0.000 0.940 127 V CB 2.597 34.311 31.823 -0.181 0.000 1.021 127 V HN 0.188 nan 8.190 nan 0.000 0.426 128 R N 2.327 122.777 120.500 -0.082 0.000 2.533 128 R HA 0.748 5.091 4.340 0.005 0.000 0.288 128 R C -2.002 174.311 176.300 0.021 0.000 1.039 128 R CA -0.406 55.687 56.100 -0.012 0.000 0.909 128 R CB 2.212 32.515 30.300 0.005 0.000 1.195 128 R HN 0.551 nan 8.270 nan 0.000 0.438 129 V N 4.435 124.401 119.914 0.087 0.000 2.350 129 V HA 0.332 4.455 4.120 0.005 0.000 0.276 129 V C -0.313 176.019 176.094 0.397 0.000 1.028 129 V CA -0.504 61.893 62.300 0.161 0.000 0.860 129 V CB 1.393 33.230 31.823 0.024 0.000 0.990 129 V HN 0.734 nan 8.190 nan 0.000 0.453 130 D N 2.454 123.045 120.400 0.319 0.000 2.252 130 D HA 0.477 5.120 4.640 0.005 0.000 0.245 130 D C 0.020 176.498 176.300 0.297 0.000 1.009 130 D CA -0.060 54.137 54.000 0.329 0.000 0.870 130 D CB 2.456 43.373 40.800 0.195 0.000 1.251 130 D HN 0.620 nan 8.370 nan 0.000 0.460 131 S N 0.354 116.254 115.700 0.333 0.000 2.669 131 S HA 0.399 4.872 4.470 0.005 0.000 0.270 131 S C 0.333 175.017 174.600 0.141 0.000 1.225 131 S CA -0.737 57.595 58.200 0.221 0.000 0.991 131 S CB 0.992 64.367 63.200 0.291 0.000 0.987 131 S HN 0.301 nan 8.310 nan 0.000 0.552 132 S N 1.689 117.443 115.700 0.090 0.000 2.566 132 S HA 0.150 4.623 4.470 0.005 0.000 0.280 132 S C 0.313 174.954 174.600 0.069 0.000 1.343 132 S CA -0.513 57.728 58.200 0.068 0.000 1.036 132 S CB -0.010 63.215 63.200 0.042 0.000 0.866 132 S HN 0.736 nan 8.310 nan 0.000 0.526 133 S N 1.753 117.485 115.700 0.055 0.000 2.593 133 S HA 0.360 4.833 4.470 0.005 0.000 0.300 133 S C 1.528 176.154 174.600 0.043 0.000 1.267 133 S CA 0.475 58.703 58.200 0.046 0.000 1.065 133 S CB -0.023 63.197 63.200 0.034 0.000 0.807 133 S HN 1.243 nan 8.310 nan 0.000 0.499 134 G N 1.583 110.409 108.800 0.044 0.000 2.254 134 G HA2 -0.192 3.771 3.960 0.005 0.000 0.225 134 G HA3 -0.192 3.771 3.960 0.005 0.000 0.225 134 G C -0.333 174.596 174.900 0.049 0.000 1.003 134 G CA -0.487 44.636 45.100 0.039 0.000 0.622 134 G HN 0.535 nan 8.290 nan 0.000 0.507 135 L N 1.721 122.983 121.223 0.065 0.000 2.295 135 L HA 0.717 5.060 4.340 0.005 0.000 0.285 135 L C 1.615 178.548 176.870 0.105 0.000 1.035 135 L CA 0.539 55.428 54.840 0.081 0.000 0.806 135 L CB 1.408 43.523 42.059 0.093 0.000 1.214 135 L HN 0.189 nan 8.230 nan 0.000 0.426 136 G N 1.193 110.054 108.800 0.102 0.000 2.920 136 G HA2 -0.065 3.898 3.960 0.005 0.000 0.208 136 G HA3 -0.065 3.898 3.960 0.005 0.000 0.208 136 G C 0.228 175.245 174.900 0.194 0.000 1.159 136 G CA -0.203 44.977 45.100 0.133 0.000 0.784 136 G HN 0.634 nan 8.290 nan 0.000 0.535 137 D N 0.072 120.563 120.400 0.152 0.000 2.488 137 D HA 0.409 5.052 4.640 0.005 0.000 0.238 137 D C -0.112 176.301 176.300 0.188 0.000 1.138 137 D CA 0.785 54.832 54.000 0.077 0.000 0.873 137 D CB 0.352 41.256 40.800 0.174 0.000 1.183 137 D HN 0.512 nan 8.370 nan 0.000 0.458 138 Y N 0.116 120.287 120.300 -0.215 0.000 2.750 138 Y HA 0.612 5.165 4.550 0.005 0.000 0.335 138 Y C -2.305 173.427 175.900 -0.281 0.000 1.252 138 Y CA -1.615 56.420 58.100 -0.109 0.000 1.064 138 Y CB 0.883 39.352 38.460 0.016 0.000 1.321 138 Y HN 0.262 nan 8.280 nan 0.000 0.451 139 L N 1.914 123.189 121.223 0.086 0.000 2.516 139 L HA 0.622 4.965 4.340 0.005 0.000 0.267 139 L C -1.657 175.287 176.870 0.123 0.000 0.957 139 L CA -0.307 54.531 54.840 -0.003 0.000 0.860 139 L CB 2.196 44.278 42.059 0.038 0.000 1.265 139 L HN 0.869 nan 8.230 nan 0.000 0.403 140 E N 4.441 124.688 120.200 0.078 0.000 2.244 140 E HA 0.393 4.746 4.350 0.005 0.000 0.260 140 E C -1.817 174.621 176.600 -0.270 0.000 0.884 140 E CA -0.884 55.529 56.400 0.022 0.000 0.777 140 E CB 1.820 31.659 29.700 0.231 0.000 1.197 140 E HN 0.723 nan 8.360 nan 0.000 0.416 141 L N 5.915 126.953 121.223 -0.309 0.000 2.265 141 L HA 0.392 4.735 4.340 0.005 0.000 0.288 141 L C -1.117 175.510 176.870 -0.404 0.000 1.058 141 L CA 0.175 54.747 54.840 -0.445 0.000 0.809 141 L CB 0.309 42.162 42.059 -0.343 0.000 1.179 141 L HN 0.627 nan 8.230 nan 0.000 0.429 142 H N 3.022 121.894 119.070 -0.330 0.000 2.977 142 H HA 0.670 5.229 4.556 0.005 0.000 0.350 142 H C -1.235 173.833 175.328 -0.434 0.000 1.238 142 H CA -1.232 54.576 56.048 -0.399 0.000 1.124 142 H CB 0.781 30.254 29.762 -0.481 0.000 1.866 142 H HN 0.455 nan 8.280 nan 0.000 0.550 143 I N 1.915 122.376 120.570 -0.181 0.000 2.378 143 I HA 0.288 4.461 4.170 0.005 0.000 0.291 143 I C -0.777 175.303 176.117 -0.061 0.000 0.992 143 I CA -0.627 60.598 61.300 -0.126 0.000 1.154 143 I CB 0.927 38.877 38.000 -0.083 0.000 1.315 143 I HN 0.506 nan 8.210 nan 0.000 0.448 144 H N 5.794 124.887 119.070 0.037 0.000 2.823 144 H HA 0.295 4.854 4.556 0.005 0.000 0.332 144 H C -0.530 174.798 175.328 -0.000 0.000 0.980 144 H CA -0.798 55.245 56.048 -0.008 0.000 1.286 144 H CB 1.641 31.384 29.762 -0.032 0.000 1.541 144 H HN 0.541 nan 8.280 nan 0.000 0.521 145 Q N 1.703 121.572 119.800 0.116 0.000 2.481 145 Q HA -0.227 4.116 4.340 0.005 0.000 0.272 145 Q C 0.808 176.841 176.000 0.055 0.000 1.157 145 Q CA 0.977 56.817 55.803 0.061 0.000 0.935 145 Q CB -1.242 27.520 28.738 0.042 0.000 1.338 145 Q HN 1.241 nan 8.270 nan 0.000 0.494 146 G N -0.494 108.342 108.800 0.060 0.000 2.143 146 G HA2 -0.325 3.638 3.960 0.005 0.000 0.249 146 G HA3 -0.325 3.638 3.960 0.005 0.000 0.249 146 G C -0.147 174.774 174.900 0.037 0.000 0.981 146 G CA 0.612 45.742 45.100 0.050 0.000 0.665 146 G HN 0.259 nan 8.290 nan 0.000 0.528 147 K N -0.460 119.962 120.400 0.037 0.000 2.397 147 K HA 0.663 4.986 4.320 0.005 0.000 0.253 147 K C -0.341 176.256 176.600 -0.004 0.000 0.932 147 K CA -1.069 55.230 56.287 0.020 0.000 0.795 147 K CB 2.315 34.835 32.500 0.033 0.000 1.159 147 K HN 0.133 nan 8.250 nan 0.000 0.424 148 I N 1.413 121.964 120.570 -0.032 0.000 2.581 148 I HA 0.507 4.680 4.170 0.005 0.000 0.288 148 I C 0.091 176.152 176.117 -0.094 0.000 1.047 148 I CA 0.792 62.031 61.300 -0.102 0.000 1.374 148 I CB 1.095 39.040 38.000 -0.091 0.000 1.423 148 I HN 0.728 nan 8.210 nan 0.000 0.549 149 G N 5.010 113.691 108.800 -0.198 0.000 2.547 149 G HA2 0.554 4.517 3.960 0.005 0.000 0.291 149 G HA3 0.554 4.517 3.960 0.005 0.000 0.291 149 G C -2.181 172.415 174.900 -0.506 0.000 1.471 149 G CA -0.574 44.396 45.100 -0.217 0.000 0.798 149 G HN 0.523 nan 8.290 nan 0.000 0.504 150 V N 0.391 120.066 119.914 -0.399 0.000 2.656 150 V HA 0.732 4.855 4.120 0.005 0.000 0.307 150 V C -0.190 175.741 176.094 -0.272 0.000 1.051 150 V CA -0.820 61.170 62.300 -0.518 0.000 0.893 150 V CB 1.968 33.340 31.823 -0.752 0.000 0.999 150 V HN 0.830 nan 8.190 nan 0.000 0.426 151 K N 4.044 124.328 120.400 -0.192 0.000 2.378 151 K HA 0.790 5.113 4.320 0.005 0.000 0.252 151 K C -1.561 175.009 176.600 -0.051 0.000 0.931 151 K CA -0.493 55.776 56.287 -0.030 0.000 0.794 151 K CB 1.934 34.578 32.500 0.240 0.000 1.181 151 K HN 0.600 nan 8.250 nan 0.000 0.425 152 F N 0.126 119.878 119.950 -0.329 0.000 2.685 152 F HA 0.571 5.101 4.527 0.005 0.000 0.315 152 F C -1.447 173.961 175.800 -0.654 0.000 1.126 152 F CA -1.040 56.573 58.000 -0.644 0.000 0.950 152 F CB 1.526 40.260 39.000 -0.442 0.000 1.360 152 F HN 0.319 nan 8.300 nan 0.000 0.469 153 N N 1.026 119.371 118.700 -0.591 0.000 2.500 153 N HA 0.420 5.163 4.740 0.005 0.000 0.291 153 N C -1.296 174.052 175.510 -0.270 0.000 1.092 153 N CA -0.397 52.413 53.050 -0.400 0.000 0.890 153 N CB 2.501 40.739 38.487 -0.414 0.000 1.466 153 N HN 0.877 nan 8.380 nan 0.000 0.507 154 V N 1.287 121.144 119.914 -0.095 0.000 2.802 154 V HA 0.630 4.753 4.120 0.005 0.000 0.350 154 V C 1.136 177.227 176.094 -0.006 0.000 1.233 154 V CA 0.376 62.641 62.300 -0.059 0.000 1.337 154 V CB -0.061 31.769 31.823 0.012 0.000 1.497 154 V HN 0.866 nan 8.190 nan 0.000 0.616 155 G N 1.718 110.509 108.800 -0.015 0.000 2.659 155 G HA2 -0.348 3.615 3.960 0.005 0.000 0.212 155 G HA3 -0.348 3.615 3.960 0.005 0.000 0.212 155 G C 0.868 175.769 174.900 0.001 0.000 1.226 155 G CA 1.049 46.154 45.100 0.009 0.000 0.739 155 G HN 0.900 nan 8.290 nan 0.000 0.528 156 T N -1.205 113.346 114.554 -0.006 0.000 3.065 156 T HA 0.436 4.789 4.350 0.005 0.000 0.234 156 T C 0.490 175.173 174.700 -0.028 0.000 1.017 156 T CA 1.368 63.462 62.100 -0.009 0.000 1.292 156 T CB 0.188 69.055 68.868 -0.001 0.000 1.005 156 T HN 0.336 nan 8.240 nan 0.000 0.423 157 D N 1.204 121.574 120.400 -0.050 0.000 2.350 157 D HA 0.376 5.019 4.640 0.005 0.000 0.245 157 D C -1.136 175.071 176.300 -0.155 0.000 1.036 157 D CA -0.578 53.374 54.000 -0.080 0.000 0.848 157 D CB 1.163 41.919 40.800 -0.073 0.000 1.307 157 D HN 0.180 nan 8.370 nan 0.000 0.469 158 D N 1.728 122.039 120.400 -0.147 0.000 2.401 158 D HA 0.136 4.779 4.640 0.005 0.000 0.254 158 D C -0.175 175.942 176.300 -0.304 0.000 1.192 158 D CA 0.576 54.448 54.000 -0.214 0.000 0.885 158 D CB 0.788 41.530 40.800 -0.097 0.000 1.147 158 D HN 0.267 nan 8.370 nan 0.000 0.478 159 I N 1.862 122.087 120.570 -0.574 0.000 2.418 159 I HA 0.360 4.533 4.170 0.005 0.000 0.287 159 I C -0.045 175.724 176.117 -0.580 0.000 1.008 159 I CA -0.596 60.321 61.300 -0.639 0.000 1.104 159 I CB 1.884 39.320 38.000 -0.940 0.000 1.264 159 I HN 0.271 nan 8.210 nan 0.000 0.438 160 A N 7.451 130.114 122.820 -0.263 0.000 2.330 160 A HA 0.849 5.172 4.320 0.005 0.000 0.327 160 A C -0.917 176.638 177.584 -0.048 0.000 1.155 160 A CA -0.523 51.443 52.037 -0.118 0.000 0.803 160 A CB 1.136 20.121 19.000 -0.026 0.000 1.208 160 A HN 0.744 nan 8.150 nan 0.000 0.477 161 I N 1.144 121.719 120.570 0.009 0.000 2.533 161 I HA 0.597 4.770 4.170 0.005 0.000 0.290 161 I C -0.787 175.348 176.117 0.031 0.000 1.056 161 I CA -0.294 61.038 61.300 0.053 0.000 1.057 161 I CB 1.677 39.770 38.000 0.156 0.000 1.240 161 I HN 0.854 nan 8.210 nan 0.000 0.423 162 E N 5.306 125.526 120.200 0.033 0.000 2.308 162 E HA 0.240 4.593 4.350 0.005 0.000 0.275 162 E C -1.472 175.142 176.600 0.025 0.000 0.890 162 E CA -0.687 55.729 56.400 0.026 0.000 0.754 162 E CB 1.614 31.342 29.700 0.046 0.000 1.207 162 E HN 0.460 nan 8.360 nan 0.000 0.426 163 E N 2.434 122.643 120.200 0.016 0.000 1.893 163 E HA 0.104 4.457 4.350 0.005 0.000 0.269 163 E C -0.068 176.539 176.600 0.012 0.000 1.129 163 E CA 0.019 56.426 56.400 0.013 0.000 0.904 163 E CB 0.381 30.084 29.700 0.006 0.000 1.077 163 E HN 0.483 nan 8.360 nan 0.000 0.407 164 S N 3.305 119.015 115.700 0.018 0.000 2.527 164 S HA 0.039 4.512 4.470 0.005 0.000 0.222 164 S C 1.032 175.640 174.600 0.015 0.000 0.985 164 S CA -0.011 58.202 58.200 0.020 0.000 0.921 164 S CB 0.029 63.243 63.200 0.024 0.000 0.772 164 S HN 0.410 nan 8.310 nan 0.000 0.529 165 N N 1.995 120.701 118.700 0.010 0.000 2.415 165 N HA 0.226 4.969 4.740 0.005 0.000 0.176 165 N C 0.309 175.819 175.510 0.001 0.000 1.042 165 N CA 0.647 53.702 53.050 0.008 0.000 0.902 165 N CB 0.101 38.594 38.487 0.009 0.000 0.986 165 N HN 0.533 nan 8.380 nan 0.000 0.447 166 A N 1.796 124.610 122.820 -0.010 0.000 2.260 166 A HA 0.395 4.719 4.320 0.005 0.000 0.312 166 A C 0.050 177.615 177.584 -0.032 0.000 1.321 166 A CA -0.462 51.558 52.037 -0.029 0.000 0.928 166 A CB 0.224 19.190 19.000 -0.056 0.000 1.158 166 A HN -0.000 nan 8.150 nan 0.000 0.542 167 I N 4.973 125.532 120.570 -0.017 0.000 2.421 167 I HA 0.024 4.197 4.170 0.005 0.000 0.291 167 I C 0.543 176.634 176.117 -0.042 0.000 1.089 167 I CA 0.041 61.336 61.300 -0.008 0.000 1.354 167 I CB 0.265 38.276 38.000 0.018 0.000 1.413 167 I HN 0.690 nan 8.210 nan 0.000 0.513 168 I N 3.257 123.784 120.570 -0.073 0.000 4.025 168 I HA 0.172 4.345 4.170 0.005 0.000 0.336 168 I C 0.802 176.951 176.117 0.053 0.000 1.390 168 I CA 0.036 61.196 61.300 -0.234 0.000 1.099 168 I CB -0.599 37.185 38.000 -0.359 0.000 1.049 168 I HN 0.462 nan 8.210 nan 0.000 0.394 169 N N 1.077 119.844 118.700 0.112 0.000 2.714 169 N HA 0.005 4.748 4.740 0.005 0.000 0.298 169 N C 0.070 175.671 175.510 0.151 0.000 1.298 169 N CA -0.039 53.111 53.050 0.166 0.000 1.007 169 N CB -0.397 38.164 38.487 0.123 0.000 1.318 169 N HN 0.477 nan 8.380 nan 0.000 0.516 170 D N -1.547 118.967 120.400 0.189 0.000 2.340 170 D HA 0.137 4.780 4.640 0.005 0.000 0.217 170 D C 1.156 177.541 176.300 0.142 0.000 1.081 170 D CA 0.048 54.140 54.000 0.153 0.000 0.842 170 D CB -0.463 40.433 40.800 0.159 0.000 0.934 170 D HN 0.314 nan 8.370 nan 0.000 0.511 171 G N 0.313 109.214 108.800 0.169 0.000 2.179 171 G HA2 -0.275 3.688 3.960 0.005 0.000 0.257 171 G HA3 -0.275 3.688 3.960 0.005 0.000 0.257 171 G C 0.123 175.089 174.900 0.110 0.000 1.010 171 G CA 0.209 45.392 45.100 0.138 0.000 0.736 171 G HN 0.336 nan 8.290 nan 0.000 0.513 172 K N -1.042 119.418 120.400 0.099 0.000 2.238 172 K HA 0.471 4.794 4.320 0.005 0.000 0.239 172 K C -0.309 176.177 176.600 -0.189 0.000 0.987 172 K CA -1.209 55.065 56.287 -0.022 0.000 0.857 172 K CB 1.290 33.756 32.500 -0.056 0.000 1.154 172 K HN 0.104 nan 8.250 nan 0.000 0.439 173 Y N 2.712 122.827 120.300 -0.307 0.000 2.544 173 Y HA 0.010 4.563 4.550 0.005 0.000 0.330 173 Y C -0.044 175.521 175.900 -0.557 0.000 1.136 173 Y CA 0.785 58.688 58.100 -0.329 0.000 1.417 173 Y CB 0.286 38.620 38.460 -0.210 0.000 1.229 173 Y HN 0.382 nan 8.280 nan 0.000 0.532 174 H N 3.815 122.377 119.070 -0.848 0.000 2.865 174 H HA 0.601 5.160 4.556 0.005 0.000 0.372 174 H C -1.289 173.522 175.328 -0.862 0.000 1.173 174 H CA -0.953 54.658 56.048 -0.729 0.000 1.147 174 H CB 1.835 31.105 29.762 -0.820 0.000 1.805 174 H HN 0.379 nan 8.280 nan 0.000 0.553 175 V N 2.484 122.258 119.914 -0.233 0.000 2.483 175 V HA 0.186 4.309 4.120 0.005 0.000 0.297 175 V C -0.091 176.037 176.094 0.057 0.000 1.027 175 V CA -0.769 61.483 62.300 -0.079 0.000 0.855 175 V CB 1.824 33.694 31.823 0.079 0.000 0.995 175 V HN 0.420 nan 8.190 nan 0.000 0.424 176 V N 5.993 126.001 119.914 0.157 0.000 2.439 176 V HA 0.563 4.687 4.120 0.005 0.000 0.282 176 V C 0.134 176.308 176.094 0.132 0.000 1.039 176 V CA -0.671 61.723 62.300 0.157 0.000 0.913 176 V CB 1.560 33.489 31.823 0.177 0.000 0.983 176 V HN 0.778 nan 8.190 nan 0.000 0.460 177 R N 3.765 124.335 120.500 0.116 0.000 2.439 177 R HA 0.517 4.861 4.340 0.005 0.000 0.310 177 R C -1.542 174.854 176.300 0.160 0.000 0.955 177 R CA -0.461 55.710 56.100 0.119 0.000 0.853 177 R CB 2.280 32.615 30.300 0.058 0.000 1.171 177 R HN 0.646 nan 8.270 nan 0.000 0.449 178 F N 2.135 122.097 119.950 0.020 0.000 2.520 178 F HA 0.463 4.993 4.527 0.005 0.000 0.322 178 F C -0.361 175.431 175.800 -0.014 0.000 1.103 178 F CA -0.331 57.664 58.000 -0.007 0.000 0.926 178 F CB 1.960 40.956 39.000 -0.005 0.000 1.154 178 F HN 0.485 nan 8.300 nan 0.000 0.453 179 T N 4.012 118.029 114.554 -0.896 0.000 2.900 179 T HA 0.589 4.942 4.350 0.005 0.000 0.295 179 T C -1.248 172.727 174.700 -1.208 0.000 1.044 179 T CA -0.968 60.678 62.100 -0.757 0.000 0.995 179 T CB 1.991 70.628 68.868 -0.384 0.000 1.072 179 T HN 0.910 nan 8.240 nan 0.000 0.473 180 R N 1.269 121.319 120.500 -0.751 0.000 2.575 180 R HA 0.607 4.950 4.340 0.005 0.000 0.293 180 R C -1.457 174.657 176.300 -0.310 0.000 0.983 180 R CA -0.527 55.218 56.100 -0.592 0.000 0.887 180 R CB 1.970 31.938 30.300 -0.554 0.000 1.184 180 R HN 0.730 nan 8.270 nan 0.000 0.445 181 S N 3.121 118.685 115.700 -0.227 0.000 2.669 181 S HA 0.537 5.010 4.470 0.005 0.000 0.315 181 S C 0.476 175.046 174.600 -0.049 0.000 1.106 181 S CA 0.562 58.695 58.200 -0.111 0.000 1.107 181 S CB 0.943 64.099 63.200 -0.074 0.000 0.990 181 S HN 1.052 nan 8.310 nan 0.000 0.471 182 G N 4.675 113.461 108.800 -0.023 0.000 2.596 182 G HA2 -0.303 3.660 3.960 0.005 0.000 0.304 182 G HA3 -0.303 3.660 3.960 0.005 0.000 0.304 182 G C 0.937 175.885 174.900 0.080 0.000 1.189 182 G CA 0.360 45.477 45.100 0.029 0.000 0.986 182 G HN 1.540 nan 8.290 nan 0.000 0.548 183 G N 0.609 109.477 108.800 0.114 0.000 2.939 183 G HA2 0.306 4.269 3.960 0.005 0.000 0.210 183 G HA3 0.306 4.269 3.960 0.005 0.000 0.210 183 G C 0.538 175.547 174.900 0.182 0.000 1.160 183 G CA 0.809 46.020 45.100 0.186 0.000 0.770 183 G HN 0.677 nan 8.290 nan 0.000 0.543 184 N N 1.056 119.803 118.700 0.079 0.000 2.524 184 N HA 0.605 5.348 4.740 0.005 0.000 0.283 184 N C -0.293 175.131 175.510 -0.144 0.000 1.142 184 N CA 0.054 53.070 53.050 -0.057 0.000 0.984 184 N CB 1.854 40.277 38.487 -0.107 0.000 1.155 184 N HN 0.188 nan 8.380 nan 0.000 0.467 185 A N 0.088 122.761 122.820 -0.245 0.000 2.572 185 A HA 0.741 5.064 4.320 0.005 0.000 0.295 185 A C -0.486 176.856 177.584 -0.403 0.000 1.072 185 A CA -0.703 51.154 52.037 -0.301 0.000 0.691 185 A CB 1.262 20.346 19.000 0.139 0.000 1.291 185 A HN 0.638 nan 8.150 nan 0.000 0.404 186 T N -0.964 113.321 114.554 -0.447 0.000 2.893 186 T HA 0.702 5.055 4.350 0.005 0.000 0.291 186 T C -1.141 173.470 174.700 -0.149 0.000 1.028 186 T CA -0.566 61.360 62.100 -0.290 0.000 0.995 186 T CB 1.316 70.018 68.868 -0.276 0.000 1.051 186 T HN 1.326 nan 8.240 nan 0.000 0.470 187 L N 1.625 122.840 121.223 -0.013 0.000 2.410 187 L HA 0.629 4.973 4.340 0.005 0.000 0.270 187 L C -0.745 176.148 176.870 0.037 0.000 0.983 187 L CA -0.355 54.541 54.840 0.093 0.000 0.822 187 L CB 2.132 44.276 42.059 0.143 0.000 1.285 187 L HN 0.938 nan 8.230 nan 0.000 0.409 188 Q N 3.378 123.205 119.800 0.044 0.000 2.340 188 Q HA 0.742 5.085 4.340 0.005 0.000 0.268 188 Q C -1.943 174.071 176.000 0.024 0.000 1.031 188 Q CA -0.752 55.062 55.803 0.018 0.000 0.804 188 Q CB 2.326 31.066 28.738 0.004 0.000 1.286 188 Q HN 0.568 nan 8.270 nan 0.000 0.448 189 V N 3.929 123.839 119.914 -0.006 0.000 2.483 189 V HA 0.352 4.475 4.120 0.005 0.000 0.297 189 V C -0.843 175.192 176.094 -0.098 0.000 1.027 189 V CA -0.838 61.451 62.300 -0.017 0.000 0.855 189 V CB 1.840 33.658 31.823 -0.009 0.000 0.995 189 V HN 0.787 nan 8.190 nan 0.000 0.424 190 D N 2.870 123.178 120.400 -0.153 0.000 2.168 190 D HA 0.646 5.289 4.640 0.005 0.000 0.246 190 D C -0.401 175.593 176.300 -0.510 0.000 1.050 190 D CA 0.014 53.766 54.000 -0.414 0.000 0.857 190 D CB 2.266 42.778 40.800 -0.481 0.000 1.169 190 D HN 0.519 nan 8.370 nan 0.000 0.453 191 S N 1.193 116.491 115.700 -0.670 0.000 2.599 191 S HA 0.459 4.932 4.470 0.005 0.000 0.287 191 S C -0.758 173.402 174.600 -0.733 0.000 1.105 191 S CA -0.862 57.100 58.200 -0.397 0.000 0.899 191 S CB 1.975 65.164 63.200 -0.018 0.000 1.100 191 S HN 0.424 nan 8.310 nan 0.000 0.482 192 W N 3.381 124.594 121.300 -0.146 0.000 1.986 192 W HA 0.270 4.933 4.660 0.005 0.000 0.287 192 W C -2.762 173.617 176.519 -0.232 0.000 0.866 192 W CA -1.735 55.500 57.345 -0.183 0.000 2.056 192 W CB 0.288 29.687 29.460 -0.102 0.000 2.290 192 W HN 0.428 nan 8.180 nan 0.000 0.396 193 P HA 0.048 nan 4.420 nan 0.000 0.268 193 P C 0.462 177.668 177.300 -0.157 0.000 1.205 193 P CA 0.253 63.228 63.100 -0.208 0.000 0.771 193 P CB 2.281 33.799 31.700 -0.302 0.000 0.858 194 V N 3.103 123.011 119.914 -0.011 0.000 3.483 194 V HA 0.106 4.229 4.120 0.005 0.000 0.301 194 V C 0.949 177.099 176.094 0.094 0.000 1.389 194 V CA 0.193 62.529 62.300 0.059 0.000 1.101 194 V CB -0.857 30.998 31.823 0.053 0.000 0.971 194 V HN 0.494 nan 8.190 nan 0.000 0.434 195 I N -2.038 118.590 120.570 0.097 0.000 2.957 195 I HA 0.862 5.035 4.170 0.005 0.000 0.310 195 I C -0.661 175.555 176.117 0.165 0.000 1.063 195 I CA -0.771 60.596 61.300 0.110 0.000 1.033 195 I CB 2.326 40.370 38.000 0.073 0.000 1.230 195 I HN 0.099 nan 8.210 nan 0.000 0.447 196 E N 2.926 123.201 120.200 0.125 0.000 2.308 196 E HA 0.522 4.875 4.350 0.005 0.000 0.275 196 E C -1.549 175.093 176.600 0.069 0.000 0.890 196 E CA -0.926 55.542 56.400 0.114 0.000 0.754 196 E CB 2.214 31.970 29.700 0.094 0.000 1.207 196 E HN 0.706 nan 8.360 nan 0.000 0.426 197 R N 2.709 123.245 120.500 0.060 0.000 2.363 197 R HA 0.538 4.881 4.340 0.005 0.000 0.297 197 R C -1.026 175.292 176.300 0.031 0.000 1.208 197 R CA -0.062 56.063 56.100 0.041 0.000 1.121 197 R CB 1.095 31.420 30.300 0.040 0.000 1.124 197 R HN 0.522 nan 8.270 nan 0.000 0.561 207 R N -0.428 120.079 120.500 0.011 0.000 2.391 207 R HA 0.699 5.042 4.340 0.005 0.000 0.249 207 R C 2.142 178.449 176.300 0.012 0.000 0.957 207 R CA 1.720 57.827 56.100 0.011 0.000 1.093 207 R CB -1.518 28.788 30.300 0.009 0.000 1.156 207 R HN 1.924 nan 8.270 nan 0.000 0.526 208 L N -1.628 119.603 121.223 0.013 0.000 1.971 208 L HA 0.727 5.070 4.340 0.005 0.000 0.208 208 L C 1.694 178.573 176.870 0.015 0.000 1.083 208 L CA 1.624 56.472 54.840 0.013 0.000 0.753 208 L CB -1.008 41.060 42.059 0.014 0.000 0.893 208 L HN 0.886 nan 8.230 nan 0.000 0.436 209 A N -0.568 122.263 122.820 0.017 0.000 2.679 209 A HA 0.647 4.970 4.320 0.005 0.000 0.288 209 A C -0.603 176.994 177.584 0.022 0.000 1.160 209 A CA -0.308 51.740 52.037 0.020 0.000 0.763 209 A CB 0.284 19.297 19.000 0.022 0.000 1.270 209 A HN 0.504 nan 8.150 nan 0.000 0.417 210 I N 2.564 123.147 120.570 0.021 0.000 2.452 210 I HA 0.316 4.489 4.170 0.005 0.000 0.287 210 I C 1.239 177.372 176.117 0.027 0.000 1.079 210 I CA -0.093 61.221 61.300 0.023 0.000 1.387 210 I CB 1.361 39.373 38.000 0.020 0.000 1.404 210 I HN 0.733 nan 8.210 nan 0.000 0.522 211 A N 7.319 130.158 122.820 0.031 0.000 2.587 211 A HA 0.028 4.351 4.320 0.005 0.000 0.235 211 A C 0.458 178.065 177.584 0.038 0.000 1.044 211 A CA 0.218 52.278 52.037 0.038 0.000 0.754 211 A CB 0.032 19.056 19.000 0.041 0.000 0.968 211 A HN 0.821 nan 8.150 nan 0.000 0.509 212 R N 2.255 122.782 120.500 0.045 0.000 2.246 212 R HA 0.175 4.519 4.340 0.005 0.000 0.332 212 R C -0.518 175.816 176.300 0.056 0.000 0.974 212 R CA -0.571 55.556 56.100 0.044 0.000 0.837 212 R CB 0.465 30.789 30.300 0.040 0.000 1.145 212 R HN 0.847 nan 8.270 nan 0.000 0.467 213 Q N 3.191 123.021 119.800 0.049 0.000 2.330 213 Q HA 0.062 4.405 4.340 0.005 0.000 0.279 213 Q C -0.235 175.802 176.000 0.061 0.000 1.024 213 Q CA 0.814 56.649 55.803 0.054 0.000 0.900 213 Q CB 1.163 29.926 28.738 0.042 0.000 1.221 213 Q HN 0.551 nan 8.270 nan 0.000 0.396 214 R N 1.916 122.464 120.500 0.079 0.000 2.734 214 R HA 0.389 4.732 4.340 0.005 0.000 0.271 214 R C -0.780 175.584 176.300 0.108 0.000 1.021 214 R CA -0.818 55.339 56.100 0.096 0.000 0.893 214 R CB 1.248 31.631 30.300 0.139 0.000 1.244 214 R HN 0.620 nan 8.270 nan 0.000 0.464 215 I N 3.886 124.521 120.570 0.108 0.000 2.668 215 I HA 0.075 4.248 4.170 0.005 0.000 0.285 215 I C -1.845 174.389 176.117 0.195 0.000 1.168 215 I CA -1.386 59.984 61.300 0.117 0.000 1.424 215 I CB 0.655 38.711 38.000 0.094 0.000 1.377 215 I HN 0.335 nan 8.210 nan 0.000 0.560 216 P HA 0.020 nan 4.420 nan 0.000 0.266 216 P C -1.378 176.092 177.300 0.283 0.000 1.195 216 P CA 0.354 63.560 63.100 0.177 0.000 0.768 216 P CB 0.244 32.019 31.700 0.124 0.000 0.838 217 Y N -0.402 119.990 120.300 0.153 0.000 2.553 217 Y HA 0.573 5.125 4.550 0.004 0.000 0.347 217 Y C -0.144 175.811 175.900 0.092 0.000 1.019 217 Y CA -1.795 56.389 58.100 0.139 0.000 1.032 217 Y CB 1.237 39.736 38.460 0.065 0.000 1.284 217 Y HN 0.114 nan 8.280 nan 0.000 0.466 218 R N 2.518 123.089 120.500 0.117 0.000 2.370 218 R HA 0.362 4.705 4.340 0.005 0.000 0.309 218 R C -1.710 174.446 176.300 -0.241 0.000 1.059 218 R CA -0.367 55.534 56.100 -0.332 0.000 0.981 218 R CB 0.385 30.614 30.300 -0.119 0.000 0.972 218 R HN 0.879 nan 8.270 nan 0.000 0.437 219 L N 4.197 125.145 121.223 -0.458 0.000 2.316 219 L HA 0.456 4.799 4.340 0.005 0.000 0.280 219 L C -0.314 176.385 176.870 -0.284 0.000 1.006 219 L CA -0.128 54.567 54.840 -0.241 0.000 0.836 219 L CB 1.780 43.721 42.059 -0.197 0.000 1.221 219 L HN 0.702 nan 8.230 nan 0.000 0.418 220 G N 4.332 113.023 108.800 -0.182 0.000 2.371 220 G HA2 0.663 4.626 3.960 0.005 0.000 0.326 220 G HA3 0.663 4.626 3.960 0.005 0.000 0.326 220 G C -0.886 173.966 174.900 -0.081 0.000 1.127 220 G CA -0.619 44.389 45.100 -0.154 0.000 0.885 220 G HN 0.557 nan 8.290 nan 0.000 0.477 221 R N 0.609 121.069 120.500 -0.067 0.000 2.561 221 R HA 0.533 4.876 4.340 0.005 0.000 0.297 221 R C -1.282 175.007 176.300 -0.017 0.000 0.969 221 R CA -0.689 55.392 56.100 -0.031 0.000 0.879 221 R CB 2.791 33.075 30.300 -0.027 0.000 1.178 221 R HN 0.344 nan 8.270 nan 0.000 0.445 222 V N 3.706 123.618 119.914 -0.004 0.000 2.448 222 V HA 0.404 4.527 4.120 0.005 0.000 0.295 222 V C -0.298 175.802 176.094 0.011 0.000 1.025 222 V CA -0.833 61.468 62.300 0.002 0.000 0.859 222 V CB 1.961 33.787 31.823 0.005 0.000 0.988 222 V HN 0.444 nan 8.190 nan 0.000 0.431 223 V N 3.267 123.184 119.914 0.006 0.000 2.435 223 V HA 0.575 4.698 4.120 0.005 0.000 0.290 223 V C -0.753 175.320 176.094 -0.035 0.000 1.030 223 V CA -0.581 61.723 62.300 0.006 0.000 0.881 223 V CB 1.851 33.684 31.823 0.016 0.000 0.983 223 V HN 0.819 nan 8.190 nan 0.000 0.445 224 D N 2.667 123.045 120.400 -0.037 0.000 2.362 224 D HA 0.523 5.166 4.640 0.005 0.000 0.247 224 D C -0.527 175.633 176.300 -0.233 0.000 1.050 224 D CA -0.266 53.619 54.000 -0.192 0.000 0.839 224 D CB 2.082 42.861 40.800 -0.035 0.000 1.283 224 D HN 0.633 nan 8.370 nan 0.000 0.477 225 E N 2.482 122.388 120.200 -0.491 0.000 2.246 225 E HA 0.376 4.729 4.350 0.005 0.000 0.266 225 E C -1.615 174.705 176.600 -0.468 0.000 0.880 225 E CA -0.746 55.480 56.400 -0.290 0.000 0.762 225 E CB 1.049 30.690 29.700 -0.098 0.000 1.180 225 E HN 0.364 nan 8.360 nan 0.000 0.416 226 W N 3.776 125.095 121.300 0.032 0.000 2.785 226 W HA 0.462 5.124 4.660 0.005 0.000 0.333 226 W C -0.719 175.814 176.519 0.023 0.000 1.062 226 W CA -0.725 56.636 57.345 0.026 0.000 1.233 226 W CB 1.023 30.491 29.460 0.014 0.000 1.413 226 W HN 0.322 nan 8.180 nan 0.000 0.489 227 L N 3.539 124.903 121.223 0.234 0.000 2.260 227 L HA 0.330 4.673 4.340 0.005 0.000 0.289 227 L C 0.321 177.272 176.870 0.136 0.000 1.057 227 L CA -0.188 54.740 54.840 0.147 0.000 0.811 227 L CB 0.521 42.639 42.059 0.098 0.000 1.184 227 L HN 0.409 nan 8.230 nan 0.000 0.429 228 L N 3.215 124.497 121.223 0.098 0.000 2.934 228 L HA 0.253 4.596 4.340 0.005 0.000 0.233 228 L C -0.048 176.848 176.870 0.043 0.000 1.358 228 L CA -0.232 54.644 54.840 0.059 0.000 1.233 228 L CB -0.447 41.633 42.059 0.035 0.000 1.594 228 L HN 0.549 nan 8.230 nan 0.000 0.439 229 D N 1.443 121.872 120.400 0.048 0.000 2.225 229 D HA 0.084 4.727 4.640 0.005 0.000 0.249 229 D C 0.460 176.779 176.300 0.030 0.000 1.052 229 D CA -0.404 53.617 54.000 0.035 0.000 0.909 229 D CB 1.386 42.207 40.800 0.036 0.000 1.186 229 D HN 0.031 nan 8.370 nan 0.000 0.431 230 K N 2.158 122.570 120.400 0.021 0.000 3.245 230 K HA 0.153 4.476 4.320 0.005 0.000 0.285 230 K C 0.970 177.582 176.600 0.020 0.000 1.156 230 K CA 0.235 56.533 56.287 0.017 0.000 1.162 230 K CB -0.583 31.924 32.500 0.012 0.000 1.365 230 K HN 0.717 nan 8.250 nan 0.000 0.316 231 G N 2.649 111.465 108.800 0.027 0.000 2.200 231 G HA2 -0.368 3.595 3.960 0.005 0.000 0.267 231 G HA3 -0.368 3.595 3.960 0.005 0.000 0.267 231 G C 0.629 175.544 174.900 0.025 0.000 0.993 231 G CA 0.753 45.870 45.100 0.029 0.000 0.701 231 G HN 0.621 nan 8.290 nan 0.000 0.524 232 R N 0.011 120.525 120.500 0.022 0.000 3.192 232 R HA 0.302 4.645 4.340 0.005 0.000 0.264 232 R C 0.027 176.338 176.300 0.019 0.000 1.464 232 R CA 0.113 56.224 56.100 0.018 0.000 1.309 232 R CB 0.064 30.373 30.300 0.014 0.000 1.283 232 R HN 0.500 nan 8.270 nan 0.000 0.584 233 Q N 0.965 120.779 119.800 0.024 0.000 2.389 233 Q HA 0.401 4.744 4.340 0.005 0.000 0.277 233 Q C -0.906 175.111 176.000 0.029 0.000 1.082 233 Q CA -0.943 54.874 55.803 0.024 0.000 0.810 233 Q CB 2.860 31.613 28.738 0.025 0.000 1.374 233 Q HN 0.254 nan 8.270 nan 0.000 0.422 234 L N 1.591 122.831 121.223 0.027 0.000 2.455 234 L HA 0.110 4.453 4.340 0.005 0.000 0.272 234 L C 1.264 178.159 176.870 0.042 0.000 1.174 234 L CA 0.292 55.151 54.840 0.031 0.000 0.869 234 L CB 0.100 42.176 42.059 0.029 0.000 1.130 234 L HN 0.834 nan 8.230 nan 0.000 0.474 235 T N -0.187 114.393 114.554 0.043 0.000 3.134 235 T HA 0.381 4.734 4.350 0.005 0.000 0.260 235 T C 0.287 175.018 174.700 0.052 0.000 1.027 235 T CA -0.188 61.941 62.100 0.049 0.000 0.913 235 T CB -0.171 68.720 68.868 0.040 0.000 1.046 235 T HN 0.325 nan 8.240 nan 0.000 0.553 236 I N 2.179 122.786 120.570 0.062 0.000 2.389 236 I HA 0.383 4.556 4.170 0.005 0.000 0.288 236 I C -0.707 175.504 176.117 0.156 0.000 0.999 236 I CA -1.257 60.095 61.300 0.085 0.000 1.129 236 I CB 1.562 39.596 38.000 0.057 0.000 1.288 236 I HN 0.097 nan 8.210 nan 0.000 0.444 237 F N 7.313 127.255 119.950 -0.014 0.000 2.541 237 F HA 0.231 4.761 4.527 0.005 0.000 0.347 237 F C 0.446 176.229 175.800 -0.029 0.000 1.242 237 F CA -0.552 57.443 58.000 -0.009 0.000 1.123 237 F CB -0.517 38.480 39.000 -0.006 0.000 1.354 237 F HN 0.431 nan 8.300 nan 0.000 0.621 238 N N 2.696 121.587 118.700 0.318 0.000 2.488 238 N HA -0.011 4.732 4.740 0.005 0.000 0.274 238 N C 0.093 175.615 175.510 0.021 0.000 1.111 238 N CA 0.336 53.447 53.050 0.101 0.000 0.974 238 N CB 1.145 39.684 38.487 0.087 0.000 1.089 238 N HN 0.605 nan 8.380 nan 0.000 0.465 239 S N 1.426 117.064 115.700 -0.105 0.000 3.527 239 S HA -0.213 4.260 4.470 0.005 0.000 0.409 239 S C -0.334 174.146 174.600 -0.201 0.000 0.900 239 S CA 0.308 58.422 58.200 -0.143 0.000 1.320 239 S CB -0.928 62.242 63.200 -0.051 0.000 0.915 239 S HN 0.586 nan 8.310 nan 0.000 0.575 240 Q N 1.158 120.682 119.800 -0.460 0.000 2.286 240 Q HA 0.481 4.824 4.340 0.005 0.000 0.267 240 Q C 1.102 176.912 176.000 -0.317 0.000 1.028 240 Q CA 0.495 55.958 55.803 -0.567 0.000 0.901 240 Q CB 0.980 29.075 28.738 -1.072 0.000 1.183 240 Q HN 0.627 nan 8.270 nan 0.000 0.392 241 A N 2.833 125.704 122.820 0.086 0.000 1.938 241 A HA 0.133 4.456 4.320 0.005 0.000 0.207 241 A C 0.667 178.542 177.584 0.485 0.000 1.292 241 A CA 0.960 53.154 52.037 0.261 0.000 0.700 241 A CB 0.486 19.573 19.000 0.145 0.000 0.947 241 A HN 0.688 nan 8.150 nan 0.000 0.476 242 T N -1.892 112.899 114.554 0.395 0.000 2.912 242 T HA 0.698 5.051 4.350 0.005 0.000 0.299 242 T C -0.903 173.929 174.700 0.219 0.000 1.052 242 T CA -0.418 61.831 62.100 0.248 0.000 0.996 242 T CB 1.367 70.305 68.868 0.116 0.000 1.070 242 T HN 0.168 nan 8.240 nan 0.000 0.465 243 I N 2.770 123.383 120.570 0.072 0.000 2.330 243 I HA 0.450 4.623 4.170 0.005 0.000 0.289 243 I C -0.568 175.535 176.117 -0.022 0.000 1.001 243 I CA -0.863 60.422 61.300 -0.025 0.000 1.193 243 I CB 1.177 39.074 38.000 -0.172 0.000 1.345 243 I HN 0.544 nan 8.210 nan 0.000 0.461 244 I N 7.486 128.044 120.570 -0.020 0.000 2.362 244 I HA 0.428 4.601 4.170 0.005 0.000 0.289 244 I C -0.439 175.652 176.117 -0.044 0.000 0.994 244 I CA -0.373 60.917 61.300 -0.017 0.000 1.158 244 I CB 1.454 39.453 38.000 -0.002 0.000 1.315 244 I HN 0.413 nan 8.210 nan 0.000 0.451 245 I N 5.337 125.887 120.570 -0.034 0.000 2.404 245 I HA 0.603 4.776 4.170 0.005 0.000 0.293 245 I C 0.872 176.970 176.117 -0.031 0.000 0.992 245 I CA -0.115 61.147 61.300 -0.063 0.000 1.149 245 I CB 1.757 39.736 38.000 -0.035 0.000 1.315 245 I HN 0.829 nan 8.210 nan 0.000 0.446 246 G N 3.336 112.014 108.800 -0.203 0.000 2.229 246 G HA2 -0.082 3.881 3.960 0.005 0.000 0.189 246 G HA3 -0.082 3.881 3.960 0.005 0.000 0.189 246 G C 0.997 175.837 174.900 -0.101 0.000 1.000 246 G CA -0.179 44.750 45.100 -0.284 0.000 0.663 246 G HN 1.426 nan 8.290 nan 0.000 0.493 247 G N 0.332 109.090 108.800 -0.071 0.000 2.196 247 G HA2 -0.395 3.568 3.960 0.005 0.000 0.268 247 G HA3 -0.395 3.568 3.960 0.005 0.000 0.268 247 G C 1.112 176.013 174.900 0.001 0.000 0.975 247 G CA 1.725 46.805 45.100 -0.033 0.000 0.648 247 G HN 1.133 nan 8.290 nan 0.000 0.538 248 K N 0.313 120.729 120.400 0.026 0.000 2.147 248 K HA -0.030 4.293 4.320 0.005 0.000 0.205 248 K C 1.855 178.466 176.600 0.018 0.000 1.049 248 K CA 1.512 57.822 56.287 0.038 0.000 0.936 248 K CB -0.081 32.460 32.500 0.069 0.000 0.722 248 K HN 0.482 nan 8.250 nan 0.000 0.446 249 E N -0.316 119.889 120.200 0.009 0.000 2.403 249 E HA -0.043 4.310 4.350 0.005 0.000 0.188 249 E C 0.467 177.056 176.600 -0.018 0.000 1.056 249 E CA -0.007 56.392 56.400 -0.002 0.000 0.892 249 E CB 0.459 30.159 29.700 -0.000 0.000 1.049 249 E HN 0.217 nan 8.360 nan 0.000 0.465 250 Q N -1.597 118.191 119.800 -0.021 0.000 2.245 250 Q HA 0.222 4.565 4.340 0.005 0.000 0.236 250 Q C 0.732 176.716 176.000 -0.026 0.000 0.842 250 Q CA 0.594 56.377 55.803 -0.035 0.000 0.945 250 Q CB 1.711 30.424 28.738 -0.042 0.000 1.122 250 Q HN 0.291 nan 8.270 nan 0.000 0.506 251 G N 0.903 109.696 108.800 -0.013 0.000 2.132 251 G HA2 -0.278 3.685 3.960 0.005 0.000 0.228 251 G HA3 -0.278 3.685 3.960 0.005 0.000 0.228 251 G C -0.138 174.760 174.900 -0.004 0.000 1.000 251 G CA 0.017 45.111 45.100 -0.008 0.000 0.693 251 G HN 0.268 nan 8.290 nan 0.000 0.515 252 Q N -0.093 119.708 119.800 0.002 0.000 3.244 252 Q HA 0.294 4.637 4.340 0.005 0.000 0.249 252 Q C -2.812 173.201 176.000 0.021 0.000 0.951 252 Q CA -1.703 54.107 55.803 0.011 0.000 0.740 252 Q CB 2.288 31.035 28.738 0.015 0.000 1.334 252 Q HN 0.257 nan 8.270 nan 0.000 0.448 253 P HA -0.028 nan 4.420 nan 0.000 0.271 253 P C -0.835 176.489 177.300 0.041 0.000 1.216 253 P CA -0.144 62.979 63.100 0.038 0.000 0.771 253 P CB 0.319 32.044 31.700 0.041 0.000 0.864 254 F N 3.564 123.429 119.950 -0.142 0.000 2.399 254 F HA 0.277 4.806 4.527 0.005 0.000 0.342 254 F C 0.043 175.785 175.800 -0.096 0.000 1.106 254 F CA 0.227 58.112 58.000 -0.191 0.000 1.196 254 F CB 0.790 39.558 39.000 -0.386 0.000 1.163 254 F HN 0.276 nan 8.300 nan 0.000 0.547 255 Q N 4.320 123.493 119.800 -1.045 0.000 2.323 255 Q HA 0.621 4.964 4.340 0.005 0.000 0.271 255 Q C -0.143 175.228 176.000 -1.048 0.000 1.048 255 Q CA -0.434 54.927 55.803 -0.736 0.000 0.792 255 Q CB 2.097 30.662 28.738 -0.289 0.000 1.280 255 Q HN 1.114 nan 8.270 nan 0.000 0.441 256 G N 1.803 110.275 108.800 -0.547 0.000 2.217 256 G HA2 -0.126 3.837 3.960 0.005 0.000 0.173 256 G HA3 -0.126 3.837 3.960 0.005 0.000 0.173 256 G C -1.658 173.413 174.900 0.286 0.000 1.324 256 G CA -0.549 44.458 45.100 -0.154 0.000 1.225 256 G HN 0.554 nan 8.290 nan 0.000 0.494 257 Q N 0.121 120.266 119.800 0.575 0.000 2.323 257 Q HA 0.728 5.071 4.340 0.005 0.000 0.271 257 Q C -1.572 174.802 176.000 0.624 0.000 1.048 257 Q CA -0.822 55.325 55.803 0.574 0.000 0.792 257 Q CB 1.738 30.693 28.738 0.362 0.000 1.280 257 Q HN 0.645 nan 8.270 nan 0.000 0.441 258 L N 2.601 124.153 121.223 0.549 0.000 2.362 258 L HA 0.740 5.083 4.340 0.005 0.000 0.271 258 L C -0.689 176.392 176.870 0.353 0.000 1.002 258 L CA -0.717 54.340 54.840 0.361 0.000 0.818 258 L CB 2.286 44.470 42.059 0.209 0.000 1.298 258 L HN 0.887 nan 8.230 nan 0.000 0.420 259 S N -0.009 115.868 115.700 0.296 0.000 2.570 259 S HA 0.687 5.160 4.470 0.005 0.000 0.270 259 S C 0.137 174.876 174.600 0.230 0.000 1.149 259 S CA -0.110 58.250 58.200 0.267 0.000 0.837 259 S CB 1.831 65.185 63.200 0.257 0.000 1.124 259 S HN 1.176 nan 8.310 nan 0.000 0.465 260 G N 1.139 110.057 108.800 0.197 0.000 2.393 260 G HA2 -0.211 3.752 3.960 0.005 0.000 0.299 260 G HA3 -0.211 3.752 3.960 0.005 0.000 0.299 260 G C -0.166 174.846 174.900 0.187 0.000 0.990 260 G CA 0.374 45.582 45.100 0.179 0.000 1.118 260 G HN 1.175 nan 8.290 nan 0.000 0.513 261 L N 0.650 121.970 121.223 0.162 0.000 2.433 261 L HA 0.525 4.868 4.340 0.005 0.000 0.275 261 L C 0.264 177.237 176.870 0.172 0.000 1.128 261 L CA -0.937 53.988 54.840 0.142 0.000 0.875 261 L CB 0.338 42.440 42.059 0.071 0.000 1.171 261 L HN 0.346 nan 8.230 nan 0.000 0.463 262 Y N 5.871 126.225 120.300 0.090 0.000 2.341 262 Y HA 0.363 4.917 4.550 0.005 0.000 0.337 262 Y C -1.401 174.598 175.900 0.165 0.000 1.014 262 Y CA -0.587 57.567 58.100 0.090 0.000 1.111 262 Y CB 1.239 39.742 38.460 0.072 0.000 1.194 262 Y HN 0.512 nan 8.280 nan 0.000 0.462 263 Y N 6.513 126.502 120.300 -0.517 0.000 2.307 263 Y HA 0.276 4.829 4.550 0.005 0.000 0.323 263 Y C -0.505 175.146 175.900 -0.415 0.000 1.100 263 Y CA -1.416 56.497 58.100 -0.311 0.000 1.140 263 Y CB 0.584 38.974 38.460 -0.116 0.000 1.159 263 Y HN 0.826 nan 8.280 nan 0.000 0.436 264 N N 4.424 122.631 118.700 -0.823 0.000 2.698 264 N HA -0.219 4.524 4.740 0.005 0.000 0.258 264 N C 1.028 176.295 175.510 -0.406 0.000 0.978 264 N CA 2.033 54.740 53.050 -0.571 0.000 0.777 264 N CB -1.023 37.064 38.487 -0.666 0.000 0.907 264 N HN 1.422 nan 8.380 nan 0.000 0.543 265 G N -2.059 106.386 108.800 -0.591 0.000 2.258 265 G HA2 -0.305 3.658 3.960 0.005 0.000 0.233 265 G HA3 -0.305 3.658 3.960 0.005 0.000 0.233 265 G C 0.016 174.694 174.900 -0.370 0.000 1.006 265 G CA 0.191 45.097 45.100 -0.323 0.000 0.620 265 G HN 0.394 nan 8.290 nan 0.000 0.511 266 L N 1.282 122.228 121.223 -0.462 0.000 2.278 266 L HA 0.417 4.760 4.340 0.005 0.000 0.287 266 L C 0.481 177.171 176.870 -0.300 0.000 1.072 266 L CA -0.368 54.269 54.840 -0.339 0.000 0.819 266 L CB 1.155 42.977 42.059 -0.394 0.000 1.176 266 L HN 0.042 nan 8.230 nan 0.000 0.435 267 K N 3.102 123.417 120.400 -0.141 0.000 2.222 267 K HA 0.146 4.469 4.320 0.005 0.000 0.243 267 K C 0.922 177.494 176.600 -0.047 0.000 1.160 267 K CA -0.304 55.970 56.287 -0.021 0.000 1.090 267 K CB 0.832 33.369 32.500 0.062 0.000 1.694 267 K HN 0.467 nan 8.250 nan 0.000 0.361 268 V N 1.562 121.419 119.914 -0.096 0.000 2.358 268 V HA -0.238 3.885 4.120 0.005 0.000 0.246 268 V C 1.818 177.897 176.094 -0.025 0.000 1.047 268 V CA 1.380 63.601 62.300 -0.131 0.000 1.035 268 V CB -0.278 31.424 31.823 -0.202 0.000 0.658 268 V HN 0.580 nan 8.190 nan 0.000 0.452 269 L N 0.503 121.748 121.223 0.037 0.000 2.141 269 L HA -0.078 4.265 4.340 0.005 0.000 0.209 269 L C 2.238 179.227 176.870 0.199 0.000 1.094 269 L CA 1.541 56.459 54.840 0.131 0.000 0.763 269 L CB -1.383 40.803 42.059 0.212 0.000 0.908 269 L HN 0.394 nan 8.230 nan 0.000 0.437 270 N N -0.809 117.966 118.700 0.125 0.000 2.106 270 N HA -0.177 4.566 4.740 0.005 0.000 0.188 270 N C 1.853 177.414 175.510 0.086 0.000 1.029 270 N CA 1.425 54.537 53.050 0.103 0.000 0.848 270 N CB -0.139 38.393 38.487 0.075 0.000 1.007 270 N HN 0.354 nan 8.380 nan 0.000 0.423 271 M N 0.907 120.539 119.600 0.053 0.000 2.149 271 M HA -0.121 4.362 4.480 0.005 0.000 0.261 271 M C 2.378 178.718 176.300 0.067 0.000 1.064 271 M CA 1.214 56.540 55.300 0.043 0.000 1.102 271 M CB -0.240 32.365 32.600 0.009 0.000 1.369 271 M HN 0.157 nan 8.290 nan 0.000 0.408 272 A N 0.443 123.312 122.820 0.082 0.000 1.858 272 A HA -0.088 4.236 4.320 0.005 0.000 0.216 272 A C 2.337 180.020 177.584 0.165 0.000 1.190 272 A CA 1.950 54.045 52.037 0.097 0.000 0.617 272 A CB -1.045 17.970 19.000 0.025 0.000 0.827 272 A HN 0.503 nan 8.150 nan 0.000 0.443 273 A N -0.436 122.520 122.820 0.227 0.000 2.076 273 A HA -0.128 4.195 4.320 0.005 0.000 0.220 273 A C 1.645 179.277 177.584 0.080 0.000 1.160 273 A CA 1.500 53.631 52.037 0.157 0.000 0.653 273 A CB -0.400 18.656 19.000 0.094 0.000 0.801 273 A HN 0.664 nan 8.150 nan 0.000 0.455 274 E N -0.413 119.830 120.200 0.072 0.000 2.476 274 E HA 0.053 4.406 4.350 0.005 0.000 0.196 274 E C -0.599 176.026 176.600 0.041 0.000 1.029 274 E CA -0.356 56.072 56.400 0.046 0.000 0.896 274 E CB 0.082 29.806 29.700 0.040 0.000 1.012 274 E HN 0.487 nan 8.360 nan 0.000 0.475 275 N N 2.618 121.348 118.700 0.049 0.000 2.746 275 N HA -0.167 4.577 4.740 0.005 0.000 0.250 275 N C -0.819 174.708 175.510 0.029 0.000 1.055 275 N CA 0.948 54.020 53.050 0.037 0.000 0.699 275 N CB -1.341 37.162 38.487 0.027 0.000 0.919 275 N HN 0.374 nan 8.380 nan 0.000 0.548 276 D N -0.684 119.737 120.400 0.036 0.000 2.443 276 D HA 0.396 5.039 4.640 0.005 0.000 0.239 276 D C 1.278 177.584 176.300 0.009 0.000 1.136 276 D CA 0.518 54.538 54.000 0.033 0.000 0.879 276 D CB 0.738 41.576 40.800 0.063 0.000 1.195 276 D HN 0.322 nan 8.370 nan 0.000 0.443 277 A N 4.068 126.886 122.820 -0.004 0.000 2.019 277 A HA -0.163 4.160 4.320 0.005 0.000 0.219 277 A C 1.573 179.116 177.584 -0.070 0.000 1.164 277 A CA 0.985 53.005 52.037 -0.028 0.000 0.644 277 A CB -0.241 18.745 19.000 -0.023 0.000 0.805 277 A HN 0.684 nan 8.150 nan 0.000 0.449 278 N N -0.468 118.166 118.700 -0.111 0.000 2.314 278 N HA 0.228 4.971 4.740 0.005 0.000 0.200 278 N C -0.483 174.853 175.510 -0.289 0.000 1.135 278 N CA 0.320 53.210 53.050 -0.267 0.000 0.835 278 N CB 0.444 38.642 38.487 -0.482 0.000 0.989 278 N HN 0.438 nan 8.380 nan 0.000 0.478 279 I N 0.620 121.121 120.570 -0.115 0.000 2.465 279 I HA 0.445 4.618 4.170 0.005 0.000 0.291 279 I C -0.521 175.565 176.117 -0.052 0.000 1.014 279 I CA -0.859 60.406 61.300 -0.059 0.000 1.093 279 I CB 2.031 40.043 38.000 0.021 0.000 1.267 279 I HN -0.158 nan 8.210 nan 0.000 0.431 280 A N 7.173 129.961 122.820 -0.053 0.000 2.356 280 A HA 0.846 5.169 4.320 0.005 0.000 0.310 280 A C -1.003 176.557 177.584 -0.039 0.000 1.075 280 A CA -0.399 51.614 52.037 -0.040 0.000 0.746 280 A CB 0.853 19.829 19.000 -0.039 0.000 1.221 280 A HN 0.567 nan 8.150 nan 0.000 0.443 281 I N 2.864 123.413 120.570 -0.035 0.000 2.355 281 I HA 0.515 4.688 4.170 0.005 0.000 0.288 281 I C 0.000 176.103 176.117 -0.023 0.000 0.999 281 I CA -0.451 60.821 61.300 -0.046 0.000 1.163 281 I CB 1.844 39.812 38.000 -0.053 0.000 1.316 281 I HN 0.531 nan 8.210 nan 0.000 0.454 282 V N 2.959 122.864 119.914 -0.014 0.000 3.074 282 V HA 1.083 5.206 4.120 0.005 0.000 0.314 282 V C 0.383 176.482 176.094 0.007 0.000 1.117 282 V CA -0.150 62.150 62.300 -0.001 0.000 1.014 282 V CB 1.007 32.834 31.823 0.007 0.000 1.057 282 V HN 1.148 nan 8.190 nan 0.000 0.438 283 G N 1.660 110.466 108.800 0.010 0.000 2.593 283 G HA2 -0.250 3.713 3.960 0.005 0.000 0.237 283 G HA3 -0.250 3.713 3.960 0.005 0.000 0.237 283 G C -0.030 174.872 174.900 0.003 0.000 1.312 283 G CA 0.320 45.432 45.100 0.020 0.000 0.896 283 G HN 1.366 nan 8.290 nan 0.000 0.574 284 N N 0.527 119.238 118.700 0.018 0.000 3.331 284 N HA 0.381 5.124 4.740 0.005 0.000 0.303 284 N C -0.481 174.998 175.510 -0.052 0.000 1.326 284 N CA 0.714 53.765 53.050 0.001 0.000 1.207 284 N CB 0.280 38.784 38.487 0.028 0.000 1.477 284 N HN 0.950 nan 8.380 nan 0.000 0.541 285 V N 1.683 121.514 119.914 -0.139 0.000 2.709 285 V HA 0.570 4.693 4.120 0.005 0.000 0.308 285 V C -0.962 175.045 176.094 -0.145 0.000 1.062 285 V CA -0.838 61.256 62.300 -0.343 0.000 0.901 285 V CB 1.878 33.219 31.823 -0.803 0.000 1.003 285 V HN 0.259 nan 8.190 nan 0.000 0.425 286 R N 4.821 125.267 120.500 -0.091 0.000 2.599 286 R HA 0.566 4.909 4.340 0.005 0.000 0.295 286 R C -0.816 175.458 176.300 -0.042 0.000 0.963 286 R CA -0.754 55.334 56.100 -0.020 0.000 0.883 286 R CB 2.308 32.583 30.300 -0.042 0.000 1.171 286 R HN 0.795 nan 8.270 nan 0.000 0.450 287 L N 2.959 124.065 121.223 -0.195 0.000 2.426 287 L HA 0.376 4.719 4.340 0.005 0.000 0.271 287 L C -0.582 176.088 176.870 -0.335 0.000 1.169 287 L CA -0.065 54.388 54.840 -0.644 0.000 0.836 287 L CB 1.045 42.801 42.059 -0.506 0.000 1.112 287 L HN 0.410 nan 8.230 nan 0.000 0.465 288 V N 0.000 119.713 119.914 -0.336 0.000 2.409 288 V HA 0.000 4.123 4.120 0.005 0.000 0.244 288 V CA 0.000 62.196 62.300 -0.173 0.000 1.235 288 V CB 0.000 31.765 31.823 -0.096 0.000 1.184 288 V HN 0.000 nan 8.190 nan 0.000 0.556