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 1k3z_1_D DATA FIRST_RESID 52 DATA SEQUENCE GYVTEDGDTA LHLAVIHQHE PFLDFLLGFS AGHEYLDLQN DLGQTALHLA DATA SEQUENCE AILGEASTVE KLYAAGAGVL VAERGGHTAL HLACRVRAHT CACVLLQPRP DATA SEQUENCE SHPRXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XDEDWRLQLE DATA SEQUENCE AENYDGHTPL HVAVIHKDAE MVRLLRDAGA DLNKPEPTCG RTPLHLAVEA DATA SEQUENCE QAASVLELLL KAGADPTARM YGGRTPLGSA LLRPNPILAR LLRAHGAPEP DATA SEQUENCE EDGGDKLS 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 52 G HA2 0.000 nan 3.960 nan 0.000 0.244 52 G HA3 0.000 3.853 3.960 -0.178 0.000 0.244 52 G C 0.000 175.042 174.900 0.237 0.000 0.946 52 G CA 0.000 45.204 45.100 0.174 0.000 0.502 53 Y N 0.926 121.317 120.300 0.151 0.000 2.477 53 Y HA 0.724 5.167 4.550 -0.177 0.000 0.347 53 Y C -1.026 174.946 175.900 0.120 0.000 0.981 53 Y CA -1.090 57.083 58.100 0.122 0.000 1.033 53 Y CB 2.392 40.928 38.460 0.127 0.000 1.245 53 Y HN 0.244 nan 8.280 nan 0.000 0.455 54 V N 3.814 123.176 119.914 -0.920 0.000 2.841 54 V HA 0.477 4.490 4.120 -0.178 0.000 0.310 54 V C -0.068 175.504 176.094 -0.871 0.000 1.090 54 V CA -0.939 60.977 62.300 -0.640 0.000 0.930 54 V CB 1.413 33.052 31.823 -0.307 0.000 1.014 54 V HN 0.882 nan 8.190 nan 0.000 0.425 55 T N 0.608 114.915 114.554 -0.413 0.000 2.770 55 T HA 0.225 4.468 4.350 -0.178 0.000 0.281 55 T C 1.092 175.711 174.700 -0.134 0.000 0.981 55 T CA -0.106 61.889 62.100 -0.174 0.000 0.955 55 T CB 0.894 69.770 68.868 0.013 0.000 1.060 55 T HN 0.856 nan 8.240 nan 0.000 0.531 56 E N 0.201 120.370 120.200 -0.051 0.000 2.409 56 E HA -0.076 4.167 4.350 -0.178 0.000 0.198 56 E C 0.411 176.981 176.600 -0.049 0.000 1.024 56 E CA 0.704 57.079 56.400 -0.043 0.000 0.861 56 E CB 0.124 29.819 29.700 -0.009 0.000 0.788 56 E HN 0.520 nan 8.360 nan 0.000 0.521 57 D N -0.484 119.883 120.400 -0.054 0.000 2.402 57 D HA 0.101 4.634 4.640 -0.178 0.000 0.216 57 D C 1.047 177.283 176.300 -0.107 0.000 1.128 57 D CA 0.417 54.381 54.000 -0.060 0.000 0.833 57 D CB 1.014 41.793 40.800 -0.036 0.000 0.971 57 D HN 0.250 nan 8.370 nan 0.000 0.503 58 G N 1.509 110.225 108.800 -0.140 0.000 2.159 58 G HA2 -0.225 3.628 3.960 -0.178 0.000 0.256 58 G HA3 -0.225 3.628 3.960 -0.178 0.000 0.256 58 G C -0.226 174.472 174.900 -0.335 0.000 0.977 58 G CA -0.242 44.740 45.100 -0.196 0.000 0.652 58 G HN 0.245 nan 8.290 nan 0.000 0.531 59 D N 1.700 121.921 120.400 -0.299 0.000 2.317 59 D HA 0.431 4.964 4.640 -0.178 0.000 0.252 59 D C 1.256 177.510 176.300 -0.076 0.000 1.174 59 D CA 0.888 54.661 54.000 -0.378 0.000 0.866 59 D CB 1.332 42.089 40.800 -0.071 0.000 1.127 59 D HN 0.460 nan 8.370 nan 0.000 0.467 60 T N -1.569 113.054 114.554 0.115 0.000 2.824 60 T HA 0.426 4.669 4.350 -0.178 0.000 0.277 60 T C 1.534 176.480 174.700 0.411 0.000 0.975 60 T CA -0.403 61.879 62.100 0.303 0.000 0.966 60 T CB 1.477 70.501 68.868 0.261 0.000 1.054 60 T HN 0.261 nan 8.240 nan 0.000 0.533 61 A N 0.588 123.690 122.820 0.469 0.000 1.927 61 A HA -0.080 4.133 4.320 -0.178 0.000 0.220 61 A C 2.324 180.111 177.584 0.337 0.000 1.185 61 A CA 1.965 54.265 52.037 0.438 0.000 0.639 61 A CB -1.311 17.953 19.000 0.441 0.000 0.820 61 A HN 0.888 nan 8.150 nan 0.000 0.451 62 L N -1.715 119.668 121.223 0.267 0.000 2.012 62 L HA -0.252 3.981 4.340 -0.178 0.000 0.210 62 L C 2.597 179.512 176.870 0.075 0.000 1.073 62 L CA 2.205 57.107 54.840 0.104 0.000 0.748 62 L CB -0.434 41.587 42.059 -0.063 0.000 0.891 62 L HN 0.581 nan 8.230 nan 0.000 0.431 63 H N -0.631 118.489 119.070 0.084 0.000 2.319 63 H HA -0.186 4.262 4.556 -0.180 0.000 0.299 63 H C 2.148 177.571 175.328 0.159 0.000 1.092 63 H CA 1.957 58.061 56.048 0.093 0.000 1.302 63 H CB -0.165 29.640 29.762 0.072 0.000 1.373 63 H HN 0.256 nan 8.280 nan 0.000 0.497 64 L N -0.304 121.134 121.223 0.358 0.000 2.217 64 L HA -0.064 4.169 4.340 -0.178 0.000 0.211 64 L C 2.614 179.732 176.870 0.413 0.000 1.107 64 L CA 0.587 55.662 54.840 0.392 0.000 0.783 64 L CB -0.355 41.923 42.059 0.365 0.000 0.919 64 L HN 0.335 nan 8.230 nan 0.000 0.442 65 A N 0.208 123.234 122.820 0.343 0.000 1.902 65 A HA -0.162 4.051 4.320 -0.178 0.000 0.217 65 A C 2.347 180.104 177.584 0.289 0.000 1.181 65 A CA 1.901 54.153 52.037 0.358 0.000 0.623 65 A CB -0.797 18.376 19.000 0.288 0.000 0.818 65 A HN 0.304 nan 8.150 nan 0.000 0.443 66 V N -2.104 117.933 119.914 0.205 0.000 2.591 66 V HA -0.080 3.933 4.120 -0.178 0.000 0.249 66 V C 2.118 178.295 176.094 0.138 0.000 1.053 66 V CA 1.605 63.991 62.300 0.144 0.000 1.068 66 V CB -0.697 31.175 31.823 0.082 0.000 0.689 66 V HN 0.468 nan 8.190 nan 0.000 0.462 67 I N 0.568 121.236 120.570 0.164 0.000 2.252 67 I HA -0.175 3.888 4.170 -0.178 0.000 0.245 67 I C 2.565 178.673 176.117 -0.015 0.000 1.102 67 I CA 2.102 63.444 61.300 0.069 0.000 1.385 67 I CB -0.487 37.552 38.000 0.066 0.000 1.064 67 I HN 0.372 nan 8.210 nan 0.000 0.414 68 H N 0.363 119.507 119.070 0.124 0.000 2.535 68 H HA 0.065 4.514 4.556 -0.177 0.000 0.273 68 H C 0.243 175.651 175.328 0.133 0.000 0.983 68 H CA 0.217 56.339 56.048 0.123 0.000 1.238 68 H CB 0.168 30.012 29.762 0.137 0.000 1.412 68 H HN 0.198 nan 8.280 nan 0.000 0.562 69 Q N -0.374 119.566 119.800 0.233 0.000 2.464 69 Q HA -0.227 4.006 4.340 -0.178 0.000 0.286 69 Q C -0.885 175.227 176.000 0.185 0.000 1.343 69 Q CA 0.203 56.106 55.803 0.166 0.000 0.772 69 Q CB -2.160 26.637 28.738 0.098 0.000 1.160 69 Q HN 0.624 nan 8.270 nan 0.000 0.422 70 H N 0.126 119.302 119.070 0.177 0.000 2.788 70 H HA 0.160 4.609 4.556 -0.178 0.000 0.254 70 H C 1.107 176.539 175.328 0.175 0.000 1.541 70 H CA 0.185 56.340 56.048 0.177 0.000 1.295 70 H CB 0.510 30.409 29.762 0.227 0.000 1.592 70 H HN 0.372 nan 8.280 nan 0.000 0.545 71 E N 3.577 123.803 120.200 0.044 0.000 2.097 71 E HA -0.164 4.080 4.350 -0.178 0.000 0.196 71 E C -0.855 175.811 176.600 0.110 0.000 1.000 71 E CA 1.155 57.592 56.400 0.063 0.000 0.804 71 E CB -0.207 29.500 29.700 0.010 0.000 0.740 71 E HN 0.565 nan 8.360 nan 0.000 0.454 72 P HA -0.146 nan 4.420 nan 0.000 0.214 72 P C 1.096 178.650 177.300 0.424 0.000 1.163 72 P CA 1.096 64.313 63.100 0.194 0.000 0.883 72 P CB -0.183 31.578 31.700 0.102 0.000 0.788 73 F N -0.318 119.931 119.950 0.498 0.000 2.186 73 F HA -0.072 4.348 4.527 -0.178 0.000 0.299 73 F C 2.087 178.084 175.800 0.330 0.000 1.090 73 F CA 0.869 59.090 58.000 0.368 0.000 1.307 73 F CB -1.042 38.063 39.000 0.176 0.000 1.019 73 F HN -0.244 nan 8.300 nan 0.000 0.489 74 L N -0.289 121.089 121.223 0.259 0.000 2.046 74 L HA -0.237 3.997 4.340 -0.178 0.000 0.208 74 L C 1.982 178.885 176.870 0.055 0.000 1.077 74 L CA 1.883 56.782 54.840 0.098 0.000 0.747 74 L CB -0.618 41.517 42.059 0.126 0.000 0.896 74 L HN -0.027 nan 8.230 nan 0.000 0.432 75 D N -0.521 119.947 120.400 0.113 0.000 2.144 75 D HA -0.231 4.302 4.640 -0.178 0.000 0.199 75 D C 1.787 178.135 176.300 0.080 0.000 0.984 75 D CA 1.261 55.312 54.000 0.086 0.000 0.834 75 D CB -0.227 40.638 40.800 0.108 0.000 0.955 75 D HN 0.372 nan 8.370 nan 0.000 0.465 76 F N 1.335 121.276 119.950 -0.015 0.000 2.031 76 F HA -0.192 4.228 4.527 -0.178 0.000 0.295 76 F C 1.968 177.692 175.800 -0.126 0.000 1.133 76 F CA 0.966 58.941 58.000 -0.043 0.000 1.188 76 F CB -0.511 38.497 39.000 0.014 0.000 0.974 76 F HN -0.157 nan 8.300 nan 0.000 0.473 77 L N 0.512 121.499 121.223 -0.393 0.000 1.976 77 L HA -0.276 3.957 4.340 -0.178 0.000 0.223 77 L C 2.409 179.108 176.870 -0.285 0.000 1.081 77 L CA 1.735 56.311 54.840 -0.440 0.000 0.784 77 L CB -1.970 39.937 42.059 -0.254 0.000 0.896 77 L HN 0.244 nan 8.230 nan 0.000 0.438 78 L N 0.072 121.212 121.223 -0.138 0.000 2.661 78 L HA -0.121 4.112 4.340 -0.178 0.000 0.236 78 L C 2.397 179.201 176.870 -0.110 0.000 1.176 78 L CA 1.379 56.175 54.840 -0.073 0.000 0.836 78 L CB -1.634 40.407 42.059 -0.031 0.000 0.960 78 L HN 0.333 nan 8.230 nan 0.000 0.455 79 G N -1.238 107.441 108.800 -0.203 0.000 2.491 79 G HA2 -0.309 3.545 3.960 -0.178 0.000 0.218 79 G HA3 -0.309 3.545 3.960 -0.178 0.000 0.218 79 G C 1.515 176.295 174.900 -0.200 0.000 1.180 79 G CA 0.897 45.862 45.100 -0.225 0.000 0.774 79 G HN 0.467 nan 8.290 nan 0.000 0.562 80 F N 0.094 119.910 119.950 -0.224 0.000 2.798 80 F HA 0.157 4.577 4.527 -0.179 0.000 0.328 80 F C 2.436 178.149 175.800 -0.146 0.000 1.098 80 F CA 0.326 58.229 58.000 -0.162 0.000 1.172 80 F CB 0.761 39.662 39.000 -0.164 0.000 1.072 80 F HN 0.256 nan 8.300 nan 0.000 0.555 81 S N 0.444 116.167 115.700 0.037 0.000 2.522 81 S HA 0.202 4.565 4.470 -0.178 0.000 0.227 81 S C 1.025 175.678 174.600 0.089 0.000 0.986 81 S CA 0.190 58.397 58.200 0.012 0.000 0.929 81 S CB -0.341 62.855 63.200 -0.007 0.000 0.769 81 S HN 0.148 nan 8.310 nan 0.000 0.529 82 A N 0.891 123.757 122.820 0.076 0.000 2.511 82 A HA 0.523 4.736 4.320 -0.178 0.000 0.242 82 A C 1.473 179.101 177.584 0.073 0.000 1.069 82 A CA 0.185 52.258 52.037 0.059 0.000 0.763 82 A CB -0.985 18.027 19.000 0.020 0.000 1.001 82 A HN 1.593 nan 8.150 nan 0.000 0.498 83 G N -0.338 108.494 108.800 0.053 0.000 2.143 83 G HA2 0.211 4.064 3.960 -0.178 0.000 0.249 83 G HA3 0.211 4.064 3.960 -0.178 0.000 0.249 83 G C 0.321 175.252 174.900 0.051 0.000 0.981 83 G CA 1.034 46.162 45.100 0.047 0.000 0.665 83 G HN 2.538 nan 8.290 nan 0.000 0.528 84 H N -0.388 118.721 119.070 0.065 0.000 2.834 84 H HA 0.798 5.247 4.556 -0.178 0.000 0.369 84 H C 1.006 176.387 175.328 0.088 0.000 1.174 84 H CA 0.169 56.259 56.048 0.070 0.000 1.165 84 H CB 0.701 30.506 29.762 0.073 0.000 1.820 84 H HN 0.302 nan 8.280 nan 0.000 0.558 85 E N 0.289 120.540 120.200 0.086 0.000 2.512 85 E HA -0.112 4.131 4.350 -0.178 0.000 0.195 85 E C 0.969 177.630 176.600 0.103 0.000 1.083 85 E CA 0.382 56.828 56.400 0.077 0.000 0.873 85 E CB -0.435 29.301 29.700 0.060 0.000 0.897 85 E HN 0.728 nan 8.360 nan 0.000 0.514 86 Y N 1.985 122.293 120.300 0.014 0.000 2.242 86 Y HA -0.081 4.363 4.550 -0.176 0.000 0.291 86 Y C 1.987 177.897 175.900 0.016 0.000 1.137 86 Y CA 1.225 59.337 58.100 0.020 0.000 1.181 86 Y CB -0.211 38.253 38.460 0.007 0.000 0.989 86 Y HN -0.043 nan 8.280 nan 0.000 0.527 87 L N -0.115 121.112 121.223 0.007 0.000 2.079 87 L HA -0.241 3.993 4.340 -0.178 0.000 0.210 87 L C 1.565 178.360 176.870 -0.125 0.000 1.081 87 L CA 1.653 56.443 54.840 -0.084 0.000 0.752 87 L CB -0.510 41.551 42.059 0.004 0.000 0.896 87 L HN 0.196 nan 8.230 nan 0.000 0.433 88 D N -0.006 120.358 120.400 -0.060 0.000 2.340 88 D HA 0.117 4.650 4.640 -0.178 0.000 0.220 88 D C 0.913 177.209 176.300 -0.008 0.000 1.039 88 D CA 0.142 54.123 54.000 -0.031 0.000 0.866 88 D CB 0.155 40.958 40.800 0.006 0.000 0.913 88 D HN 0.242 nan 8.370 nan 0.000 0.523 89 L N 1.214 122.413 121.223 -0.041 0.000 2.543 89 L HA -0.071 4.162 4.340 -0.178 0.000 0.285 89 L C 0.651 177.611 176.870 0.150 0.000 1.236 89 L CA 0.732 55.590 54.840 0.031 0.000 0.871 89 L CB 0.164 42.217 42.059 -0.010 0.000 1.121 89 L HN -0.195 nan 8.230 nan 0.000 0.501 90 Q N 1.971 121.846 119.800 0.125 0.000 2.333 90 Q HA 0.238 4.471 4.340 -0.178 0.000 0.267 90 Q C -0.374 175.635 176.000 0.016 0.000 1.012 90 Q CA -0.887 55.004 55.803 0.146 0.000 0.824 90 Q CB 1.928 30.728 28.738 0.102 0.000 1.290 90 Q HN 0.664 nan 8.270 nan 0.000 0.449 91 N N 0.718 119.380 118.700 -0.065 0.000 2.294 91 N HA -0.013 4.621 4.740 -0.178 0.000 0.275 91 N C -0.007 175.453 175.510 -0.084 0.000 1.291 91 N CA -0.065 52.860 53.050 -0.209 0.000 0.933 91 N CB 0.296 38.607 38.487 -0.294 0.000 1.096 91 N HN 0.351 nan 8.380 nan 0.000 0.525 92 D N -0.926 119.425 120.400 -0.081 0.000 2.219 92 D HA -0.019 4.514 4.640 -0.178 0.000 0.205 92 D C 1.299 177.583 176.300 -0.028 0.000 0.970 92 D CA 0.787 54.760 54.000 -0.046 0.000 0.851 92 D CB -0.227 40.548 40.800 -0.043 0.000 0.943 92 D HN 0.415 nan 8.370 nan 0.000 0.488 93 L N -0.376 120.829 121.223 -0.030 0.000 2.627 93 L HA 0.168 4.401 4.340 -0.178 0.000 0.233 93 L C 1.469 178.317 176.870 -0.036 0.000 1.144 93 L CA 0.238 55.062 54.840 -0.026 0.000 0.892 93 L CB -0.367 41.676 42.059 -0.027 0.000 1.039 93 L HN 0.100 nan 8.230 nan 0.000 0.442 94 G N -0.113 108.676 108.800 -0.019 0.000 2.168 94 G HA2 -0.302 3.551 3.960 -0.178 0.000 0.263 94 G HA3 -0.302 3.551 3.960 -0.178 0.000 0.263 94 G C 0.237 175.124 174.900 -0.021 0.000 0.977 94 G CA 0.068 45.164 45.100 -0.008 0.000 0.659 94 G HN 0.483 nan 8.290 nan 0.000 0.533 95 Q N 0.571 120.364 119.800 -0.011 0.000 2.260 95 Q HA 0.579 4.812 4.340 -0.178 0.000 0.242 95 Q C 0.790 177.005 176.000 0.359 0.000 0.932 95 Q CA 0.289 56.128 55.803 0.060 0.000 0.891 95 Q CB 1.159 29.922 28.738 0.042 0.000 1.222 95 Q HN 0.510 nan 8.270 nan 0.000 0.453 96 T N -2.587 112.294 114.554 0.545 0.000 2.919 96 T HA 0.577 4.820 4.350 -0.178 0.000 0.282 96 T C 0.921 175.616 174.700 -0.009 0.000 1.020 96 T CA -0.313 61.903 62.100 0.193 0.000 0.994 96 T CB 1.179 70.064 68.868 0.030 0.000 1.180 96 T HN 0.575 nan 8.240 nan 0.000 0.566 97 A N 0.038 122.676 122.820 -0.302 0.000 1.933 97 A HA 0.046 4.259 4.320 -0.178 0.000 0.218 97 A C 2.260 179.786 177.584 -0.096 0.000 1.175 97 A CA 1.164 53.048 52.037 -0.255 0.000 0.628 97 A CB -1.168 17.653 19.000 -0.299 0.000 0.814 97 A HN 0.835 nan 8.150 nan 0.000 0.444 98 L N -1.322 119.831 121.223 -0.118 0.000 2.042 98 L HA -0.261 3.973 4.340 -0.178 0.000 0.210 98 L C 2.536 179.357 176.870 -0.083 0.000 1.076 98 L CA 2.207 56.976 54.840 -0.118 0.000 0.749 98 L CB -0.594 41.354 42.059 -0.186 0.000 0.893 98 L HN 0.597 nan 8.230 nan 0.000 0.432 99 H N -0.634 118.422 119.070 -0.023 0.000 2.290 99 H HA -0.225 4.225 4.556 -0.176 0.000 0.298 99 H C 2.308 177.632 175.328 -0.006 0.000 1.087 99 H CA 1.839 57.884 56.048 -0.005 0.000 1.291 99 H CB -0.026 29.748 29.762 0.020 0.000 1.369 99 H HN 0.264 nan 8.280 nan 0.000 0.492 100 L N -0.137 121.170 121.223 0.141 0.000 2.083 100 L HA -0.177 4.056 4.340 -0.178 0.000 0.209 100 L C 2.808 179.705 176.870 0.044 0.000 1.083 100 L CA 0.759 55.650 54.840 0.085 0.000 0.752 100 L CB -0.462 41.653 42.059 0.094 0.000 0.899 100 L HN 0.355 nan 8.230 nan 0.000 0.433 101 A N 0.122 122.956 122.820 0.024 0.000 1.902 101 A HA -0.145 4.068 4.320 -0.178 0.000 0.217 101 A C 2.561 180.140 177.584 -0.007 0.000 1.181 101 A CA 1.685 53.725 52.037 0.005 0.000 0.623 101 A CB -0.660 18.333 19.000 -0.010 0.000 0.818 101 A HN 0.388 nan 8.150 nan 0.000 0.443 102 A N 0.286 123.099 122.820 -0.011 0.000 1.845 102 A HA -0.123 4.090 4.320 -0.178 0.000 0.215 102 A C 2.106 179.674 177.584 -0.026 0.000 1.195 102 A CA 1.584 53.605 52.037 -0.027 0.000 0.616 102 A CB -0.768 18.222 19.000 -0.017 0.000 0.832 102 A HN 0.492 nan 8.150 nan 0.000 0.443 103 I N -0.234 120.332 120.570 -0.007 0.000 2.185 103 I HA -0.310 3.754 4.170 -0.178 0.000 0.246 103 I C 2.250 178.353 176.117 -0.023 0.000 1.088 103 I CA 1.410 62.698 61.300 -0.021 0.000 1.347 103 I CB -0.421 37.575 38.000 -0.006 0.000 1.041 103 I HN 0.292 nan 8.210 nan 0.000 0.415 104 L N 0.426 121.643 121.223 -0.010 0.000 2.362 104 L HA -0.022 4.211 4.340 -0.178 0.000 0.219 104 L C 1.671 178.531 176.870 -0.017 0.000 1.134 104 L CA 0.825 55.660 54.840 -0.008 0.000 0.807 104 L CB -0.721 41.342 42.059 0.006 0.000 0.927 104 L HN 0.568 nan 8.230 nan 0.000 0.447 105 G N 0.532 109.315 108.800 -0.028 0.000 2.160 105 G HA2 -0.268 3.585 3.960 -0.178 0.000 0.251 105 G HA3 -0.268 3.585 3.960 -0.178 0.000 0.251 105 G C 0.018 174.906 174.900 -0.020 0.000 1.008 105 G CA -0.091 44.988 45.100 -0.035 0.000 0.724 105 G HN 0.519 nan 8.290 nan 0.000 0.514 106 E N 0.187 120.380 120.200 -0.012 0.000 1.963 106 E HA 0.537 4.780 4.350 -0.178 0.000 0.274 106 E C 1.497 178.094 176.600 -0.006 0.000 1.061 106 E CA 0.060 56.459 56.400 -0.002 0.000 0.847 106 E CB 0.961 30.666 29.700 0.009 0.000 1.083 106 E HN 0.419 nan 8.360 nan 0.000 0.402 107 A N 3.001 125.817 122.820 -0.007 0.000 1.933 107 A HA -0.201 4.012 4.320 -0.178 0.000 0.218 107 A C 2.278 179.863 177.584 0.001 0.000 1.175 107 A CA 1.767 53.798 52.037 -0.009 0.000 0.628 107 A CB -0.212 18.784 19.000 -0.006 0.000 0.814 107 A HN 0.528 nan 8.150 nan 0.000 0.444 108 S N -0.829 114.875 115.700 0.007 0.000 2.356 108 S HA -0.150 4.213 4.470 -0.178 0.000 0.223 108 S C 2.094 176.705 174.600 0.018 0.000 1.032 108 S CA 2.258 60.465 58.200 0.013 0.000 1.005 108 S CB -0.625 62.583 63.200 0.014 0.000 0.867 108 S HN 0.650 nan 8.310 nan 0.000 0.449 109 T N 1.687 116.252 114.554 0.018 0.000 2.708 109 T HA -0.070 4.173 4.350 -0.178 0.000 0.266 109 T C 1.853 176.563 174.700 0.017 0.000 1.037 109 T CA 1.538 63.651 62.100 0.022 0.000 1.146 109 T CB -0.641 68.241 68.868 0.023 0.000 0.865 109 T HN 0.271 nan 8.240 nan 0.000 0.435 110 V N 1.453 121.369 119.914 0.005 0.000 2.392 110 V HA -0.185 3.828 4.120 -0.178 0.000 0.249 110 V C 2.544 178.661 176.094 0.038 0.000 1.059 110 V CA 1.871 64.167 62.300 -0.006 0.000 1.051 110 V CB -0.582 31.216 31.823 -0.041 0.000 0.658 110 V HN 0.563 nan 8.190 nan 0.000 0.455 111 E N 0.235 120.464 120.200 0.047 0.000 2.072 111 E HA -0.229 4.015 4.350 -0.178 0.000 0.190 111 E C 2.244 178.887 176.600 0.073 0.000 0.982 111 E CA 1.135 57.587 56.400 0.086 0.000 0.803 111 E CB 0.000 29.728 29.700 0.047 0.000 0.755 111 E HN 0.595 nan 8.360 nan 0.000 0.453 112 K N 0.374 120.799 120.400 0.042 0.000 2.032 112 K HA -0.165 4.048 4.320 -0.178 0.000 0.209 112 K C 2.256 178.876 176.600 0.033 0.000 1.048 112 K CA 1.553 57.856 56.287 0.028 0.000 0.927 112 K CB -0.204 32.312 32.500 0.026 0.000 0.712 112 K HN 0.153 nan 8.250 nan 0.000 0.441 113 L N -0.361 120.889 121.223 0.044 0.000 2.017 113 L HA -0.212 4.021 4.340 -0.178 0.000 0.208 113 L C 2.467 179.395 176.870 0.097 0.000 1.073 113 L CA 1.449 56.315 54.840 0.044 0.000 0.745 113 L CB -0.492 41.577 42.059 0.017 0.000 0.894 113 L HN 0.246 nan 8.230 nan 0.000 0.432 114 Y N 0.305 120.579 120.300 -0.043 0.000 2.128 114 Y HA -0.351 4.094 4.550 -0.175 0.000 0.284 114 Y C 2.543 178.419 175.900 -0.040 0.000 1.154 114 Y CA 1.057 59.132 58.100 -0.042 0.000 1.149 114 Y CB 0.019 38.452 38.460 -0.046 0.000 0.976 114 Y HN 0.183 nan 8.280 nan 0.000 0.505 115 A N 0.221 123.009 122.820 -0.053 0.000 1.972 115 A HA -0.098 4.115 4.320 -0.178 0.000 0.219 115 A C 2.066 179.584 177.584 -0.111 0.000 1.169 115 A CA 1.387 53.328 52.037 -0.161 0.000 0.635 115 A CB -1.106 17.826 19.000 -0.112 0.000 0.810 115 A HN 0.530 nan 8.150 nan 0.000 0.446 116 A N -1.535 121.259 122.820 -0.044 0.000 2.261 116 A HA 0.416 4.630 4.320 -0.178 0.000 0.208 116 A C 1.628 179.205 177.584 -0.012 0.000 1.223 116 A CA 1.087 53.110 52.037 -0.023 0.000 0.833 116 A CB -1.137 17.862 19.000 -0.001 0.000 0.830 116 A HN 1.877 nan 8.150 nan 0.000 0.483 117 G N -1.921 106.861 108.800 -0.029 0.000 2.132 117 G HA2 0.096 3.949 3.960 -0.178 0.000 0.234 117 G HA3 0.096 3.949 3.960 -0.178 0.000 0.234 117 G C 0.401 175.323 174.900 0.037 0.000 0.989 117 G CA 0.185 45.280 45.100 -0.008 0.000 0.676 117 G HN 1.642 nan 8.290 nan 0.000 0.522 118 A N 0.344 123.202 122.820 0.063 0.000 2.520 118 A HA 0.595 4.808 4.320 -0.178 0.000 0.245 118 A C 1.283 178.914 177.584 0.079 0.000 1.072 118 A CA 0.935 53.006 52.037 0.056 0.000 0.761 118 A CB 0.360 19.384 19.000 0.040 0.000 1.004 118 A HN 1.879 nan 8.150 nan 0.000 0.499 119 G N 0.860 109.680 108.800 0.033 0.000 2.343 119 G HA2 0.351 4.204 3.960 -0.178 0.000 0.254 119 G HA3 0.351 4.204 3.960 -0.178 0.000 0.254 119 G C 0.702 175.599 174.900 -0.005 0.000 1.277 119 G CA 0.272 45.392 45.100 0.033 0.000 0.909 119 G HN 1.254 nan 8.290 nan 0.000 0.502 120 V N 3.720 123.646 119.914 0.019 0.000 3.174 120 V HA 0.147 4.160 4.120 -0.178 0.000 0.254 120 V C 1.988 178.056 176.094 -0.043 0.000 1.120 120 V CA 0.791 63.060 62.300 -0.051 0.000 1.114 120 V CB -0.229 31.558 31.823 -0.060 0.000 0.756 120 V HN 0.643 nan 8.190 nan 0.000 0.467 121 L N 0.529 121.755 121.223 0.005 0.000 2.611 121 L HA 0.226 4.459 4.340 -0.178 0.000 0.229 121 L C 0.520 177.420 176.870 0.051 0.000 1.137 121 L CA -0.227 54.633 54.840 0.032 0.000 0.901 121 L CB 0.227 42.310 42.059 0.041 0.000 1.098 121 L HN 0.075 nan 8.230 nan 0.000 0.456 122 V N 1.091 121.023 119.914 0.030 0.000 2.740 122 V HA 0.235 4.248 4.120 -0.178 0.000 0.303 122 V C 0.727 176.949 176.094 0.214 0.000 1.054 122 V CA -0.282 62.073 62.300 0.092 0.000 1.106 122 V CB 0.981 32.849 31.823 0.074 0.000 0.957 122 V HN 0.280 nan 8.190 nan 0.000 0.486 123 A N 3.971 126.897 122.820 0.176 0.000 2.304 123 A HA 0.754 4.967 4.320 -0.178 0.000 0.323 123 A C -0.028 177.567 177.584 0.018 0.000 1.195 123 A CA -0.743 51.352 52.037 0.096 0.000 0.826 123 A CB 0.862 19.826 19.000 -0.061 0.000 1.184 123 A HN 0.976 nan 8.150 nan 0.000 0.496 124 E N 2.021 122.114 120.200 -0.180 0.000 2.602 124 E HA 0.297 4.540 4.350 -0.178 0.000 0.255 124 E C 1.300 177.830 176.600 -0.116 0.000 1.268 124 E CA -0.514 55.739 56.400 -0.245 0.000 1.007 124 E CB 0.206 29.608 29.700 -0.497 0.000 1.208 124 E HN 0.509 nan 8.360 nan 0.000 0.584 125 R N 0.164 120.633 120.500 -0.051 0.000 2.211 125 R HA -0.111 4.123 4.340 -0.178 0.000 0.240 125 R C 1.194 177.525 176.300 0.051 0.000 1.144 125 R CA 1.904 58.022 56.100 0.031 0.000 0.992 125 R CB -1.233 29.083 30.300 0.027 0.000 0.869 125 R HN 0.632 nan 8.270 nan 0.000 0.462 126 G N -0.761 108.005 108.800 -0.057 0.000 3.189 126 G HA2 0.303 4.156 3.960 -0.178 0.000 0.225 126 G HA3 0.303 4.156 3.960 -0.178 0.000 0.225 126 G C 0.937 175.312 174.900 -0.875 0.000 1.159 126 G CA 0.145 45.127 45.100 -0.197 0.000 0.763 126 G HN 0.619 nan 8.290 nan 0.000 0.549 127 G N -0.049 108.114 108.800 -1.063 0.000 2.179 127 G HA2 -0.278 3.575 3.960 -0.178 0.000 0.260 127 G HA3 -0.278 3.575 3.960 -0.178 0.000 0.260 127 G C 0.344 174.712 174.900 -0.887 0.000 0.977 127 G CA 0.124 44.238 45.100 -1.644 0.000 0.641 127 G HN 0.607 nan 8.290 nan 0.000 0.533 128 H N 1.691 120.482 119.070 -0.464 0.000 2.764 128 H HA 0.387 4.842 4.556 -0.167 0.000 0.341 128 H C 1.227 176.593 175.328 0.063 0.000 1.072 128 H CA 1.084 56.965 56.048 -0.278 0.000 1.444 128 H CB 0.779 30.459 29.762 -0.138 0.000 1.458 128 H HN 0.511 nan 8.280 nan 0.000 0.572 129 T N -1.347 113.503 114.554 0.493 0.000 2.881 129 T HA 0.461 4.704 4.350 -0.178 0.000 0.278 129 T C 1.564 176.458 174.700 0.323 0.000 0.982 129 T CA -0.404 61.942 62.100 0.410 0.000 0.989 129 T CB 1.445 70.493 68.868 0.300 0.000 1.058 129 T HN 0.561 nan 8.240 nan 0.000 0.529 130 A N 0.793 123.662 122.820 0.081 0.000 1.884 130 A HA -0.089 4.124 4.320 -0.178 0.000 0.219 130 A C 2.199 179.794 177.584 0.019 0.000 1.197 130 A CA 2.061 54.106 52.037 0.013 0.000 0.637 130 A CB -1.326 17.573 19.000 -0.167 0.000 0.827 130 A HN 0.891 nan 8.150 nan 0.000 0.450 131 L N -0.584 120.611 121.223 -0.047 0.000 2.043 131 L HA -0.241 3.993 4.340 -0.178 0.000 0.212 131 L C 2.236 179.052 176.870 -0.090 0.000 1.075 131 L CA 2.767 57.546 54.840 -0.101 0.000 0.752 131 L CB -1.027 40.940 42.059 -0.153 0.000 0.891 131 L HN 0.595 nan 8.230 nan 0.000 0.432 132 H N -1.085 118.003 119.070 0.030 0.000 2.319 132 H HA -0.169 4.293 4.556 -0.156 0.000 0.299 132 H C 2.201 177.508 175.328 -0.036 0.000 1.092 132 H CA 2.205 58.287 56.048 0.056 0.000 1.302 132 H CB -0.233 29.647 29.762 0.198 0.000 1.373 132 H HN 0.320 nan 8.280 nan 0.000 0.497 133 L N -0.267 121.006 121.223 0.084 0.000 2.083 133 L HA -0.183 4.050 4.340 -0.178 0.000 0.209 133 L C 2.742 179.557 176.870 -0.093 0.000 1.083 133 L CA 0.871 55.684 54.840 -0.045 0.000 0.752 133 L CB -0.558 41.509 42.059 0.014 0.000 0.899 133 L HN 0.356 nan 8.230 nan 0.000 0.433 134 A N -0.908 121.863 122.820 -0.081 0.000 1.969 134 A HA -0.190 4.024 4.320 -0.178 0.000 0.218 134 A C 2.323 179.803 177.584 -0.173 0.000 1.169 134 A CA 1.641 53.605 52.037 -0.122 0.000 0.635 134 A CB -0.956 17.979 19.000 -0.109 0.000 0.810 134 A HN 0.555 nan 8.150 nan 0.000 0.445 135 C N -0.470 118.732 119.300 -0.163 0.000 2.468 135 C HA 0.013 4.366 4.460 -0.178 0.000 0.277 135 C C 2.573 177.342 174.990 -0.369 0.000 1.400 135 C CA 0.856 59.757 59.018 -0.195 0.000 1.770 135 C CB -1.187 26.483 27.740 -0.116 0.000 1.905 135 C HN 0.764 nan 8.230 nan 0.000 0.519 136 R N -0.000 120.228 120.500 -0.453 0.000 2.300 136 R HA 0.181 4.414 4.340 -0.178 0.000 0.199 136 R C 1.107 177.159 176.300 -0.413 0.000 0.920 136 R CA 0.641 56.241 56.100 -0.835 0.000 1.046 136 R CB -0.269 29.706 30.300 -0.542 0.000 0.984 136 R HN 0.349 nan 8.270 nan 0.000 0.493 137 V N 0.661 120.415 119.914 -0.267 0.000 3.643 137 V HA 0.178 4.191 4.120 -0.178 0.000 0.280 137 V C 0.469 176.447 176.094 -0.194 0.000 1.351 137 V CA -0.175 62.024 62.300 -0.169 0.000 1.073 137 V CB -0.523 31.222 31.823 -0.130 0.000 0.863 137 V HN 0.331 nan 8.190 nan 0.000 0.436 138 R N 0.042 120.375 120.500 -0.277 0.000 3.532 138 R HA -0.180 4.053 4.340 -0.178 0.000 0.284 138 R C 0.590 176.516 176.300 -0.623 0.000 1.140 138 R CA 0.571 56.397 56.100 -0.456 0.000 0.768 138 R CB -1.804 28.331 30.300 -0.274 0.000 1.252 138 R HN 0.495 nan 8.270 nan 0.000 0.454 139 A N 0.706 123.292 122.820 -0.390 0.000 3.126 139 A HA 0.180 4.393 4.320 -0.178 0.000 0.268 139 A C 1.251 178.712 177.584 -0.204 0.000 1.605 139 A CA -0.469 51.417 52.037 -0.251 0.000 1.305 139 A CB -0.197 18.717 19.000 -0.143 0.000 1.160 139 A HN 0.368 nan 8.150 nan 0.000 0.609 140 H N 1.143 120.188 119.070 -0.043 0.000 2.265 140 H HA -0.201 4.249 4.556 -0.177 0.000 0.293 140 H C 2.385 177.685 175.328 -0.048 0.000 1.089 140 H CA 2.354 58.376 56.048 -0.043 0.000 1.244 140 H CB -1.074 28.668 29.762 -0.033 0.000 1.355 140 H HN 0.720 nan 8.280 nan 0.000 0.485 141 T N -1.144 113.467 114.554 0.094 0.000 2.849 141 T HA -0.138 4.105 4.350 -0.178 0.000 0.270 141 T C 2.490 177.181 174.700 -0.014 0.000 1.066 141 T CA 1.366 63.483 62.100 0.028 0.000 1.130 141 T CB -0.961 67.921 68.868 0.023 0.000 0.864 141 T HN 0.340 nan 8.240 nan 0.000 0.481 142 C N 1.646 120.926 119.300 -0.033 0.000 2.466 142 C HA 0.394 4.747 4.460 -0.178 0.000 0.278 142 C C 3.451 178.391 174.990 -0.083 0.000 1.288 142 C CA 0.103 59.085 59.018 -0.060 0.000 1.722 142 C CB -1.505 26.193 27.740 -0.070 0.000 2.017 142 C HN 0.739 nan 8.230 nan 0.000 0.488 143 A N -0.331 122.446 122.820 -0.071 0.000 1.883 143 A HA -0.255 3.958 4.320 -0.178 0.000 0.217 143 A C 2.156 179.690 177.584 -0.084 0.000 1.186 143 A CA 2.353 54.344 52.037 -0.075 0.000 0.624 143 A CB -1.229 17.746 19.000 -0.041 0.000 0.822 143 A HN 0.671 nan 8.150 nan 0.000 0.444 144 C N -1.213 118.050 119.300 -0.061 0.000 2.413 144 C HA -0.109 4.244 4.460 -0.178 0.000 0.276 144 C C 2.729 177.653 174.990 -0.111 0.000 1.236 144 C CA 1.136 60.105 59.018 -0.082 0.000 1.735 144 C CB -1.431 26.277 27.740 -0.052 0.000 2.031 144 C HN 0.485 nan 8.230 nan 0.000 0.474 145 V N 1.064 120.928 119.914 -0.084 0.000 2.282 145 V HA -0.265 3.748 4.120 -0.178 0.000 0.249 145 V C 2.271 178.303 176.094 -0.102 0.000 1.057 145 V CA 2.142 64.408 62.300 -0.057 0.000 1.032 145 V CB -0.686 31.116 31.823 -0.036 0.000 0.645 145 V HN 0.566 nan 8.190 nan 0.000 0.447 146 L N -0.879 120.198 121.223 -0.243 0.000 2.131 146 L HA 0.013 4.246 4.340 -0.178 0.000 0.206 146 L C 1.583 178.314 176.870 -0.230 0.000 1.087 146 L CA 0.811 55.387 54.840 -0.440 0.000 0.767 146 L CB -0.297 41.524 42.059 -0.398 0.000 0.917 146 L HN 0.266 nan 8.230 nan 0.000 0.441 147 L N 1.728 122.828 121.223 -0.205 0.000 2.974 147 L HA 0.018 4.251 4.340 -0.178 0.000 0.250 147 L C 0.281 176.515 176.870 -1.060 0.000 1.376 147 L CA 0.213 54.874 54.840 -0.298 0.000 1.170 147 L CB -0.977 40.999 42.059 -0.139 0.000 1.577 147 L HN 0.449 nan 8.230 nan 0.000 0.429 148 Q N -1.609 117.557 119.800 -1.056 0.000 2.738 148 Q HA 0.484 4.717 4.340 -0.178 0.000 0.301 148 Q C -3.009 172.511 176.000 -0.800 0.000 0.901 148 Q CA -2.021 52.972 55.803 -1.350 0.000 0.756 148 Q CB 1.436 29.815 28.738 -0.598 0.000 1.463 148 Q HN -0.203 nan 8.270 nan 0.000 0.432 149 P HA -0.003 nan 4.420 nan 0.000 0.266 149 P C -0.909 176.333 177.300 -0.097 0.000 1.195 149 P CA -0.095 62.987 63.100 -0.030 0.000 0.768 149 P CB 0.454 32.166 31.700 0.020 0.000 0.838 150 R N 4.377 124.761 120.500 -0.193 0.000 2.698 150 R HA 0.102 4.335 4.340 -0.178 0.000 0.266 150 R C -2.072 173.978 176.300 -0.415 0.000 1.026 150 R CA -0.977 54.705 56.100 -0.696 0.000 1.102 150 R CB -0.606 29.268 30.300 -0.709 0.000 0.978 150 R HN 0.354 nan 8.270 nan 0.000 0.436 151 P HA 0.021 nan 4.420 nan 0.000 0.268 151 P C -1.406 175.716 177.300 -0.297 0.000 1.205 151 P CA 0.235 63.152 63.100 -0.306 0.000 0.771 151 P CB 1.112 32.648 31.700 -0.274 0.000 0.858 152 S N 1.726 117.245 115.700 -0.303 0.000 2.388 152 S HA 0.148 4.511 4.470 -0.178 0.000 0.279 152 S C -0.658 173.819 174.600 -0.205 0.000 0.987 152 S CA -0.750 57.305 58.200 -0.241 0.000 0.993 152 S CB -0.366 62.751 63.200 -0.140 0.000 1.207 152 S HN 0.320 nan 8.310 nan 0.000 0.425 153 H N 3.076 122.119 119.070 -0.044 0.000 2.767 153 H HA 0.184 4.634 4.556 -0.177 0.000 0.380 153 H C -2.005 173.306 175.328 -0.028 0.000 1.409 153 H CA -0.885 55.142 56.048 -0.035 0.000 1.463 153 H CB -0.097 29.646 29.762 -0.032 0.000 1.514 153 H HN 0.411 nan 8.280 nan 0.000 0.619 154 P HA 0.012 nan 4.420 nan 0.000 0.290 154 P C 0.179 177.503 177.300 0.040 0.000 1.584 154 P CA 0.204 63.337 63.100 0.054 0.000 0.813 154 P CB -0.192 31.530 31.700 0.038 0.000 1.775 194 E N 2.954 123.068 120.200 -0.142 0.000 2.268 194 E HA -0.152 4.091 4.350 -0.178 0.000 0.195 194 E C 0.379 176.802 176.600 -0.294 0.000 0.995 194 E CA 1.109 57.351 56.400 -0.263 0.000 0.836 194 E CB 0.248 29.861 29.700 -0.143 0.000 0.763 194 E HN 0.655 nan 8.360 nan 0.000 0.491 195 D N 0.886 121.197 120.400 -0.149 0.000 2.084 195 D HA -0.191 4.342 4.640 -0.178 0.000 0.194 195 D C 1.965 178.240 176.300 -0.043 0.000 0.990 195 D CA 1.452 55.416 54.000 -0.060 0.000 0.826 195 D CB -0.889 39.935 40.800 0.040 0.000 0.971 195 D HN 0.514 nan 8.370 nan 0.000 0.453 196 W N 2.286 123.620 121.300 0.058 0.000 2.468 196 W HA -0.031 4.521 4.660 -0.180 0.000 0.262 196 W C 1.525 178.058 176.519 0.023 0.000 1.241 196 W CA 0.059 57.448 57.345 0.074 0.000 1.232 196 W CB -0.659 28.874 29.460 0.121 0.000 1.124 196 W HN -0.074 nan 8.180 nan 0.000 0.597 197 R N 0.912 120.822 120.500 -0.983 0.000 2.090 197 R HA -0.035 4.199 4.340 -0.178 0.000 0.228 197 R C 2.473 178.541 176.300 -0.385 0.000 1.110 197 R CA 1.334 56.826 56.100 -1.014 0.000 0.973 197 R CB -0.714 28.983 30.300 -1.005 0.000 0.869 197 R HN 0.221 nan 8.270 nan 0.000 0.440 198 L N 1.214 122.294 121.223 -0.239 0.000 2.270 198 L HA -0.270 3.963 4.340 -0.178 0.000 0.217 198 L C 2.272 179.103 176.870 -0.064 0.000 1.107 198 L CA 1.401 56.172 54.840 -0.115 0.000 0.772 198 L CB -0.365 41.656 42.059 -0.063 0.000 0.902 198 L HN 0.306 nan 8.230 nan 0.000 0.439 199 Q N -0.438 119.335 119.800 -0.045 0.000 2.119 199 Q HA -0.167 4.066 4.340 -0.178 0.000 0.201 199 Q C 2.361 178.329 176.000 -0.053 0.000 0.972 199 Q CA 1.019 56.809 55.803 -0.021 0.000 0.847 199 Q CB -0.134 28.616 28.738 0.020 0.000 0.903 199 Q HN 0.538 nan 8.270 nan 0.000 0.433 200 L N 0.820 122.009 121.223 -0.057 0.000 2.051 200 L HA -0.222 4.011 4.340 -0.178 0.000 0.214 200 L C 1.359 178.187 176.870 -0.070 0.000 1.076 200 L CA 1.088 55.891 54.840 -0.061 0.000 0.758 200 L CB -0.218 41.795 42.059 -0.076 0.000 0.890 200 L HN 0.248 nan 8.230 nan 0.000 0.433 201 E N -0.476 119.693 120.200 -0.052 0.000 2.651 201 E HA 0.285 4.529 4.350 -0.178 0.000 0.208 201 E C 0.235 176.853 176.600 0.031 0.000 0.997 201 E CA -0.027 56.359 56.400 -0.024 0.000 1.020 201 E CB 0.506 30.192 29.700 -0.022 0.000 1.052 201 E HN 0.247 nan 8.360 nan 0.000 0.465 202 A N 2.117 124.963 122.820 0.042 0.000 2.445 202 A HA 0.242 4.455 4.320 -0.178 0.000 0.242 202 A C 0.435 178.175 177.584 0.260 0.000 1.075 202 A CA -0.084 52.029 52.037 0.126 0.000 0.777 202 A CB 0.153 19.235 19.000 0.138 0.000 1.013 202 A HN 0.201 nan 8.150 nan 0.000 0.493 203 E N 1.512 121.841 120.200 0.214 0.000 2.288 203 E HA 0.473 4.717 4.350 -0.178 0.000 0.268 203 E C -0.708 175.835 176.600 -0.095 0.000 0.885 203 E CA -1.056 55.458 56.400 0.190 0.000 0.767 203 E CB 1.148 30.953 29.700 0.175 0.000 1.220 203 E HN 0.717 nan 8.360 nan 0.000 0.427 204 N N 0.930 119.414 118.700 -0.360 0.000 2.366 204 N HA 0.012 4.645 4.740 -0.178 0.000 0.277 204 N C 0.128 175.451 175.510 -0.312 0.000 1.275 204 N CA -0.357 52.294 53.050 -0.665 0.000 0.964 204 N CB -0.128 37.787 38.487 -0.952 0.000 1.167 204 N HN 0.642 nan 8.380 nan 0.000 0.568 205 Y N -2.005 118.099 120.300 -0.327 0.000 2.578 205 Y HA 0.042 4.447 4.550 -0.240 0.000 0.297 205 Y C 0.451 176.222 175.900 -0.215 0.000 1.176 205 Y CA -0.207 57.763 58.100 -0.218 0.000 1.315 205 Y CB 0.060 38.406 38.460 -0.190 0.000 1.031 205 Y HN 0.433 nan 8.280 nan 0.000 0.524 206 D N -0.434 119.868 120.400 -0.163 0.000 2.340 206 D HA 0.087 4.620 4.640 -0.178 0.000 0.217 206 D C 1.591 177.628 176.300 -0.438 0.000 1.081 206 D CA 0.756 54.560 54.000 -0.327 0.000 0.842 206 D CB 0.541 41.059 40.800 -0.470 0.000 0.934 206 D HN 0.451 nan 8.370 nan 0.000 0.511 207 G N 1.595 110.294 108.800 -0.167 0.000 2.160 207 G HA2 -0.262 3.592 3.960 -0.178 0.000 0.251 207 G HA3 -0.262 3.592 3.960 -0.178 0.000 0.251 207 G C -0.070 174.920 174.900 0.149 0.000 1.008 207 G CA 0.058 45.141 45.100 -0.028 0.000 0.724 207 G HN 0.508 nan 8.290 nan 0.000 0.514 208 H N 0.258 119.405 119.070 0.128 0.000 2.472 208 H HA 0.583 5.154 4.556 0.025 0.000 0.338 208 H C 0.691 176.267 175.328 0.413 0.000 1.133 208 H CA -0.284 55.970 56.048 0.344 0.000 1.216 208 H CB 1.476 31.383 29.762 0.242 0.000 1.497 208 H HN 0.340 nan 8.280 nan 0.000 0.500 209 T N -0.175 114.716 114.554 0.562 0.000 2.936 209 T HA 0.151 4.395 4.350 -0.178 0.000 0.282 209 T C -1.932 172.845 174.700 0.128 0.000 1.003 209 T CA -2.290 59.973 62.100 0.272 0.000 1.005 209 T CB 1.756 70.594 68.868 -0.050 0.000 1.097 209 T HN 0.253 nan 8.240 nan 0.000 0.532 210 P HA -0.153 nan 4.420 nan 0.000 0.217 210 P C 1.691 178.956 177.300 -0.059 0.000 1.158 210 P CA 0.586 63.588 63.100 -0.164 0.000 0.887 210 P CB -0.072 31.474 31.700 -0.256 0.000 0.792 211 L N -1.114 120.041 121.223 -0.113 0.000 2.042 211 L HA -0.228 4.005 4.340 -0.178 0.000 0.210 211 L C 2.228 179.069 176.870 -0.050 0.000 1.076 211 L CA 1.985 56.763 54.840 -0.103 0.000 0.749 211 L CB -1.496 40.466 42.059 -0.161 0.000 0.893 211 L HN 0.105 nan 8.230 nan 0.000 0.432 212 H N -2.086 116.979 119.070 -0.010 0.000 2.319 212 H HA -0.173 4.280 4.556 -0.171 0.000 0.299 212 H C 2.158 177.422 175.328 -0.106 0.000 1.092 212 H CA 1.533 57.516 56.048 -0.109 0.000 1.302 212 H CB -0.155 29.481 29.762 -0.209 0.000 1.373 212 H HN 0.257 nan 8.280 nan 0.000 0.497 213 V N 0.945 120.937 119.914 0.129 0.000 2.237 213 V HA -0.309 3.705 4.120 -0.178 0.000 0.245 213 V C 2.704 178.899 176.094 0.169 0.000 1.046 213 V CA 1.665 64.072 62.300 0.180 0.000 1.007 213 V CB -1.095 30.834 31.823 0.176 0.000 0.638 213 V HN 0.585 nan 8.190 nan 0.000 0.445 214 A N -0.012 122.849 122.820 0.069 0.000 1.884 214 A HA -0.244 3.970 4.320 -0.178 0.000 0.219 214 A C 2.394 180.032 177.584 0.089 0.000 1.197 214 A CA 2.661 54.730 52.037 0.053 0.000 0.637 214 A CB -1.016 17.996 19.000 0.020 0.000 0.827 214 A HN 0.350 nan 8.150 nan 0.000 0.450 215 V N 0.016 119.970 119.914 0.067 0.000 2.407 215 V HA -0.255 3.758 4.120 -0.178 0.000 0.248 215 V C 2.391 178.517 176.094 0.053 0.000 1.055 215 V CA 1.966 64.297 62.300 0.053 0.000 1.049 215 V CB -0.650 31.198 31.823 0.042 0.000 0.662 215 V HN 0.572 nan 8.190 nan 0.000 0.455 216 I N -0.515 120.094 120.570 0.064 0.000 2.315 216 I HA -0.194 3.870 4.170 -0.178 0.000 0.248 216 I C 1.852 177.956 176.117 -0.023 0.000 1.117 216 I CA 1.364 62.670 61.300 0.009 0.000 1.404 216 I CB -0.386 37.603 38.000 -0.018 0.000 1.071 216 I HN 0.377 nan 8.210 nan 0.000 0.419 217 H N 1.438 120.511 119.070 0.005 0.000 2.555 217 H HA 0.113 4.557 4.556 -0.188 0.000 0.283 217 H C 0.111 175.446 175.328 0.012 0.000 1.037 217 H CA -0.154 55.898 56.048 0.007 0.000 1.169 217 H CB -0.277 29.487 29.762 0.003 0.000 1.375 217 H HN 0.080 nan 8.280 nan 0.000 0.582 218 K N 0.446 120.900 120.400 0.090 0.000 3.003 218 K HA -0.219 3.994 4.320 -0.178 0.000 0.257 218 K C -0.542 176.105 176.600 0.078 0.000 0.958 218 K CA 0.766 57.089 56.287 0.060 0.000 0.707 218 K CB -0.882 31.639 32.500 0.035 0.000 1.279 218 K HN 0.342 nan 8.250 nan 0.000 0.479 219 D N 0.204 120.665 120.400 0.101 0.000 2.522 219 D HA 0.313 4.846 4.640 -0.178 0.000 0.218 219 D C 1.157 177.513 176.300 0.093 0.000 1.149 219 D CA 0.407 54.477 54.000 0.116 0.000 0.981 219 D CB 0.517 41.385 40.800 0.113 0.000 1.041 219 D HN 0.298 nan 8.370 nan 0.000 0.518 220 A N 3.613 126.470 122.820 0.062 0.000 1.917 220 A HA -0.201 4.012 4.320 -0.178 0.000 0.219 220 A C 2.020 179.611 177.584 0.012 0.000 1.182 220 A CA 1.101 53.154 52.037 0.027 0.000 0.633 220 A CB -0.194 18.811 19.000 0.008 0.000 0.819 220 A HN 0.469 nan 8.150 nan 0.000 0.448 221 E N -1.043 119.156 120.200 -0.002 0.000 2.077 221 E HA -0.201 4.043 4.350 -0.178 0.000 0.193 221 E C 1.913 178.519 176.600 0.010 0.000 0.989 221 E CA 1.596 57.936 56.400 -0.100 0.000 0.800 221 E CB -0.293 29.133 29.700 -0.457 0.000 0.746 221 E HN 0.577 nan 8.360 nan 0.000 0.452 222 M N 0.075 119.769 119.600 0.157 0.000 2.296 222 M HA -0.109 4.265 4.480 -0.178 0.000 0.265 222 M C 1.920 178.253 176.300 0.055 0.000 1.064 222 M CA 0.839 56.226 55.300 0.145 0.000 1.109 222 M CB -0.035 32.632 32.600 0.112 0.000 1.396 222 M HN -0.093 nan 8.290 nan 0.000 0.430 223 V N -0.170 119.767 119.914 0.038 0.000 2.358 223 V HA -0.232 3.781 4.120 -0.178 0.000 0.246 223 V C 2.283 178.381 176.094 0.007 0.000 1.047 223 V CA 1.864 64.174 62.300 0.016 0.000 1.035 223 V CB -0.842 30.988 31.823 0.012 0.000 0.658 223 V HN 0.434 nan 8.190 nan 0.000 0.452 224 R N -0.341 120.159 120.500 0.001 0.000 2.081 224 R HA -0.151 4.082 4.340 -0.178 0.000 0.235 224 R C 2.255 178.555 176.300 0.000 0.000 1.131 224 R CA 1.436 57.533 56.100 -0.006 0.000 0.960 224 R CB -0.605 29.682 30.300 -0.022 0.000 0.856 224 R HN 0.335 nan 8.270 nan 0.000 0.436 225 L N 1.088 122.314 121.223 0.004 0.000 1.994 225 L HA -0.130 4.104 4.340 -0.178 0.000 0.208 225 L C 2.011 178.894 176.870 0.022 0.000 1.071 225 L CA 1.671 56.516 54.840 0.009 0.000 0.745 225 L CB -0.484 41.587 42.059 0.019 0.000 0.892 225 L HN 0.133 nan 8.230 nan 0.000 0.431 226 L N -0.895 120.341 121.223 0.022 0.000 2.056 226 L HA -0.182 4.052 4.340 -0.178 0.000 0.207 226 L C 2.757 179.644 176.870 0.028 0.000 1.078 226 L CA 1.374 56.229 54.840 0.025 0.000 0.749 226 L CB -0.629 41.430 42.059 -0.000 0.000 0.901 226 L HN 0.320 nan 8.230 nan 0.000 0.433 227 R N 0.478 120.988 120.500 0.016 0.000 2.083 227 R HA -0.203 4.030 4.340 -0.178 0.000 0.237 227 R C 1.746 178.064 176.300 0.029 0.000 1.137 227 R CA 2.188 58.297 56.100 0.015 0.000 0.951 227 R CB -0.237 30.067 30.300 0.007 0.000 0.851 227 R HN 0.317 nan 8.270 nan 0.000 0.434 228 D N 0.293 120.712 120.400 0.031 0.000 2.144 228 D HA -0.082 4.451 4.640 -0.178 0.000 0.200 228 D C 1.653 177.999 176.300 0.078 0.000 0.978 228 D CA 1.399 55.423 54.000 0.040 0.000 0.833 228 D CB -0.203 40.610 40.800 0.022 0.000 0.961 228 D HN 0.414 nan 8.370 nan 0.000 0.470 229 A N -0.052 122.830 122.820 0.103 0.000 2.121 229 A HA 0.280 4.494 4.320 -0.178 0.000 0.218 229 A C 1.670 179.375 177.584 0.202 0.000 1.154 229 A CA 1.415 53.587 52.037 0.224 0.000 0.679 229 A CB -0.283 18.870 19.000 0.255 0.000 0.795 229 A HN 0.301 nan 8.150 nan 0.000 0.458 230 G N -2.093 106.765 108.800 0.096 0.000 2.215 230 G HA2 0.231 4.084 3.960 -0.178 0.000 0.198 230 G HA3 0.231 4.084 3.960 -0.178 0.000 0.198 230 G C 0.158 175.063 174.900 0.008 0.000 1.047 230 G CA 0.126 45.253 45.100 0.045 0.000 0.747 230 G HN 1.447 nan 8.290 nan 0.000 0.495 231 A N -0.081 122.743 122.820 0.006 0.000 2.340 231 A HA 0.571 4.785 4.320 -0.178 0.000 0.268 231 A C 0.554 178.121 177.584 -0.029 0.000 1.100 231 A CA 0.150 52.173 52.037 -0.024 0.000 0.803 231 A CB 0.521 19.500 19.000 -0.035 0.000 1.043 231 A HN 0.453 nan 8.150 nan 0.000 0.488 232 D N 1.922 122.298 120.400 -0.040 0.000 2.357 232 D HA 0.084 4.617 4.640 -0.178 0.000 0.265 232 D C 0.581 176.865 176.300 -0.027 0.000 1.334 232 D CA -0.140 53.844 54.000 -0.026 0.000 0.984 232 D CB 0.215 41.003 40.800 -0.021 0.000 1.077 232 D HN 0.266 nan 8.370 nan 0.000 0.514 233 L N 3.864 125.080 121.223 -0.011 0.000 2.549 233 L HA -0.025 4.208 4.340 -0.178 0.000 0.229 233 L C 1.699 178.581 176.870 0.020 0.000 1.158 233 L CA 0.785 55.623 54.840 -0.004 0.000 0.842 233 L CB -0.516 41.542 42.059 -0.002 0.000 0.952 233 L HN 0.401 nan 8.230 nan 0.000 0.452 234 N N -0.899 117.820 118.700 0.031 0.000 2.294 234 N HA -0.008 4.625 4.740 -0.178 0.000 0.186 234 N C 0.656 176.221 175.510 0.092 0.000 1.107 234 N CA -0.095 52.991 53.050 0.060 0.000 0.884 234 N CB 0.395 38.912 38.487 0.051 0.000 1.030 234 N HN 0.063 nan 8.380 nan 0.000 0.482 235 K N 3.376 123.823 120.400 0.079 0.000 2.438 235 K HA -0.016 4.197 4.320 -0.178 0.000 0.270 235 K C -2.634 174.115 176.600 0.248 0.000 1.095 235 K CA -0.448 55.913 56.287 0.124 0.000 1.174 235 K CB 0.175 32.712 32.500 0.062 0.000 0.830 235 K HN -0.002 nan 8.250 nan 0.000 0.487 236 P HA 0.113 nan 4.420 nan 0.000 0.282 236 P C -1.357 175.990 177.300 0.079 0.000 1.249 236 P CA -0.537 62.631 63.100 0.112 0.000 0.806 236 P CB 1.008 32.744 31.700 0.061 0.000 0.984 237 E N 4.342 124.465 120.200 -0.129 0.000 2.301 237 E HA 0.230 4.473 4.350 -0.178 0.000 0.275 237 E C -1.929 174.601 176.600 -0.117 0.000 1.030 237 E CA -2.146 54.135 56.400 -0.197 0.000 0.852 237 E CB -0.102 29.384 29.700 -0.357 0.000 1.060 237 E HN 0.269 nan 8.360 nan 0.000 0.401 238 P HA -0.209 nan 4.420 nan 0.000 0.223 238 P C 0.955 178.277 177.300 0.038 0.000 1.151 238 P CA 1.397 64.528 63.100 0.051 0.000 0.787 238 P CB -0.003 31.747 31.700 0.083 0.000 0.788 239 T N -1.928 112.593 114.554 -0.056 0.000 2.833 239 T HA -0.143 4.100 4.350 -0.178 0.000 0.269 239 T C 1.622 176.269 174.700 -0.089 0.000 1.054 239 T CA 1.630 63.708 62.100 -0.037 0.000 1.135 239 T CB -1.308 67.525 68.868 -0.057 0.000 0.869 239 T HN 0.347 nan 8.240 nan 0.000 0.466 240 C N -1.250 117.816 119.300 -0.390 0.000 3.843 240 C HA 0.811 5.164 4.460 -0.178 0.000 0.305 240 C C 1.605 175.808 174.990 -1.311 0.000 2.482 240 C CA -0.708 57.891 59.018 -0.700 0.000 1.563 240 C CB -0.527 27.042 27.740 -0.285 0.000 3.238 240 C HN 0.997 nan 8.230 nan 0.000 0.423 241 G N 1.771 109.770 108.800 -1.335 0.000 2.153 241 G HA2 -0.241 3.612 3.960 -0.178 0.000 0.252 241 G HA3 -0.241 3.612 3.960 -0.178 0.000 0.252 241 G C 0.024 174.632 174.900 -0.487 0.000 0.994 241 G CA 0.188 44.767 45.100 -0.869 0.000 0.698 241 G HN 0.829 nan 8.290 nan 0.000 0.521 242 R N 1.098 121.329 120.500 -0.448 0.000 2.489 242 R HA 0.437 4.671 4.340 -0.178 0.000 0.287 242 R C 1.241 177.483 176.300 -0.097 0.000 1.053 242 R CA 0.775 56.651 56.100 -0.373 0.000 1.036 242 R CB 0.412 30.570 30.300 -0.237 0.000 0.966 242 R HN 0.434 nan 8.270 nan 0.000 0.432 243 T N 0.080 114.732 114.554 0.163 0.000 2.912 243 T HA 0.255 4.498 4.350 -0.178 0.000 0.280 243 T C -1.883 172.935 174.700 0.197 0.000 0.989 243 T CA -2.091 60.146 62.100 0.228 0.000 0.995 243 T CB 1.587 70.618 68.868 0.271 0.000 1.077 243 T HN 0.191 nan 8.240 nan 0.000 0.531 244 P HA -0.085 nan 4.420 nan 0.000 0.216 244 P C 1.779 179.115 177.300 0.060 0.000 1.157 244 P CA 1.099 64.269 63.100 0.116 0.000 0.880 244 P CB -0.135 31.606 31.700 0.067 0.000 0.791 245 L N -2.220 119.016 121.223 0.022 0.000 2.127 245 L HA -0.249 3.984 4.340 -0.178 0.000 0.211 245 L C 2.407 179.227 176.870 -0.083 0.000 1.089 245 L CA 1.739 56.543 54.840 -0.061 0.000 0.757 245 L CB -0.943 41.039 42.059 -0.129 0.000 0.899 245 L HN 0.164 nan 8.230 nan 0.000 0.434 246 H N -0.781 118.282 119.070 -0.012 0.000 2.363 246 H HA -0.069 4.382 4.556 -0.175 0.000 0.301 246 H C 2.270 177.582 175.328 -0.027 0.000 1.074 246 H CA 1.137 57.171 56.048 -0.023 0.000 1.354 246 H CB 0.085 29.825 29.762 -0.036 0.000 1.397 246 H HN 0.174 nan 8.280 nan 0.000 0.516 247 L N -0.268 121.017 121.223 0.103 0.000 2.093 247 L HA -0.084 4.149 4.340 -0.178 0.000 0.208 247 L C 2.660 179.542 176.870 0.019 0.000 1.085 247 L CA 0.770 55.632 54.840 0.037 0.000 0.755 247 L CB -0.414 41.654 42.059 0.016 0.000 0.904 247 L HN 0.319 nan 8.230 nan 0.000 0.435 248 A N -0.309 122.519 122.820 0.014 0.000 1.972 248 A HA -0.111 4.102 4.320 -0.178 0.000 0.219 248 A C 2.292 179.870 177.584 -0.010 0.000 1.169 248 A CA 1.513 53.549 52.037 -0.003 0.000 0.635 248 A CB -0.602 18.389 19.000 -0.016 0.000 0.810 248 A HN 0.214 nan 8.150 nan 0.000 0.446 249 V N -0.077 119.830 119.914 -0.011 0.000 2.591 249 V HA -0.178 3.835 4.120 -0.178 0.000 0.249 249 V C 2.228 178.322 176.094 0.000 0.000 1.053 249 V CA 1.875 64.168 62.300 -0.013 0.000 1.068 249 V CB -0.688 31.122 31.823 -0.022 0.000 0.689 249 V HN 0.611 nan 8.190 nan 0.000 0.462 250 E N 0.562 120.768 120.200 0.010 0.000 2.208 250 E HA -0.077 4.166 4.350 -0.178 0.000 0.193 250 E C 2.103 178.700 176.600 -0.004 0.000 0.988 250 E CA 1.134 57.538 56.400 0.006 0.000 0.828 250 E CB -0.159 29.547 29.700 0.009 0.000 0.763 250 E HN 0.588 nan 8.360 nan 0.000 0.478 251 A N 0.462 123.278 122.820 -0.007 0.000 2.238 251 A HA -0.045 4.168 4.320 -0.178 0.000 0.210 251 A C 0.628 178.207 177.584 -0.009 0.000 1.179 251 A CA 0.039 52.068 52.037 -0.013 0.000 0.827 251 A CB 0.270 19.262 19.000 -0.013 0.000 0.856 251 A HN 0.076 nan 8.150 nan 0.000 0.488 252 Q N -2.301 117.495 119.800 -0.007 0.000 2.494 252 Q HA -0.231 4.002 4.340 -0.178 0.000 0.266 252 Q C 0.282 176.278 176.000 -0.006 0.000 1.053 252 Q CA 0.899 56.698 55.803 -0.007 0.000 1.029 252 Q CB -2.642 26.093 28.738 -0.005 0.000 1.423 252 Q HN 0.999 nan 8.270 nan 0.000 0.516 253 A N -0.151 122.665 122.820 -0.006 0.000 2.415 253 A HA 0.636 4.849 4.320 -0.178 0.000 0.309 253 A C 1.374 178.952 177.584 -0.010 0.000 1.356 253 A CA 0.639 52.674 52.037 -0.004 0.000 0.998 253 A CB 0.451 19.452 19.000 0.001 0.000 1.145 253 A HN 0.440 nan 8.150 nan 0.000 0.545 254 A N 2.566 125.380 122.820 -0.009 0.000 1.855 254 A HA -0.069 4.144 4.320 -0.178 0.000 0.215 254 A C 2.542 180.116 177.584 -0.017 0.000 1.191 254 A CA 2.113 54.143 52.037 -0.013 0.000 0.613 254 A CB -0.984 18.012 19.000 -0.006 0.000 0.829 254 A HN 1.498 nan 8.150 nan 0.000 0.442 255 S N -0.337 115.357 115.700 -0.010 0.000 2.370 255 S HA -0.148 4.215 4.470 -0.178 0.000 0.226 255 S C 1.795 176.384 174.600 -0.017 0.000 1.033 255 S CA 1.611 59.804 58.200 -0.011 0.000 1.011 255 S CB -1.012 62.185 63.200 -0.005 0.000 0.852 255 S HN 0.236 nan 8.310 nan 0.000 0.457 256 V N 1.833 121.740 119.914 -0.013 0.000 2.261 256 V HA -0.103 3.910 4.120 -0.178 0.000 0.246 256 V C 2.531 178.605 176.094 -0.033 0.000 1.047 256 V CA 1.839 64.130 62.300 -0.014 0.000 1.015 256 V CB -0.907 30.916 31.823 -0.001 0.000 0.642 256 V HN 0.494 nan 8.190 nan 0.000 0.446 257 L N 0.421 121.621 121.223 -0.040 0.000 1.997 257 L HA -0.269 3.964 4.340 -0.178 0.000 0.216 257 L C 2.547 179.354 176.870 -0.106 0.000 1.074 257 L CA 2.738 57.538 54.840 -0.066 0.000 0.763 257 L CB -0.717 41.305 42.059 -0.062 0.000 0.890 257 L HN 0.518 nan 8.230 nan 0.000 0.434 258 E N -0.704 119.438 120.200 -0.097 0.000 2.085 258 E HA -0.248 3.995 4.350 -0.178 0.000 0.194 258 E C 2.280 178.812 176.600 -0.113 0.000 0.994 258 E CA 1.610 57.931 56.400 -0.132 0.000 0.801 258 E CB -0.261 29.405 29.700 -0.056 0.000 0.743 258 E HN 0.605 nan 8.360 nan 0.000 0.453 259 L N 0.557 121.743 121.223 -0.062 0.000 1.989 259 L HA -0.245 3.988 4.340 -0.178 0.000 0.211 259 L C 2.713 179.551 176.870 -0.053 0.000 1.071 259 L CA 1.166 55.981 54.840 -0.042 0.000 0.749 259 L CB -0.436 41.608 42.059 -0.025 0.000 0.890 259 L HN 0.299 nan 8.230 nan 0.000 0.431 260 L N -0.691 120.495 121.223 -0.061 0.000 2.042 260 L HA -0.276 3.957 4.340 -0.178 0.000 0.210 260 L C 2.550 179.366 176.870 -0.088 0.000 1.076 260 L CA 1.283 56.088 54.840 -0.058 0.000 0.749 260 L CB -0.439 41.589 42.059 -0.051 0.000 0.893 260 L HN 0.289 nan 8.230 nan 0.000 0.432 261 L N -0.359 120.762 121.223 -0.170 0.000 2.017 261 L HA -0.243 3.990 4.340 -0.178 0.000 0.208 261 L C 2.656 179.427 176.870 -0.165 0.000 1.073 261 L CA 1.500 56.172 54.840 -0.281 0.000 0.745 261 L CB -0.480 41.168 42.059 -0.686 0.000 0.894 261 L HN 0.248 nan 8.230 nan 0.000 0.432 262 K N -0.077 120.258 120.400 -0.109 0.000 2.211 262 K HA -0.069 4.144 4.320 -0.178 0.000 0.203 262 K C 2.006 178.623 176.600 0.029 0.000 1.050 262 K CA 1.151 57.464 56.287 0.043 0.000 0.945 262 K CB -0.157 32.380 32.500 0.061 0.000 0.732 262 K HN 0.275 nan 8.250 nan 0.000 0.451 263 A N 0.712 123.530 122.820 -0.002 0.000 2.119 263 A HA 0.115 4.328 4.320 -0.178 0.000 0.216 263 A C 1.514 179.104 177.584 0.010 0.000 1.152 263 A CA 1.200 53.240 52.037 0.005 0.000 0.708 263 A CB -0.156 18.841 19.000 -0.004 0.000 0.805 263 A HN 0.428 nan 8.150 nan 0.000 0.460 264 G N -2.472 106.333 108.800 0.009 0.000 2.159 264 G HA2 0.216 4.069 3.960 -0.178 0.000 0.170 264 G HA3 0.216 4.069 3.960 -0.178 0.000 0.170 264 G C 0.321 175.226 174.900 0.008 0.000 1.007 264 G CA 0.027 45.138 45.100 0.017 0.000 0.672 264 G HN 1.452 nan 8.290 nan 0.000 0.507 265 A N 0.422 123.237 122.820 -0.008 0.000 2.540 265 A HA 0.453 4.666 4.320 -0.178 0.000 0.239 265 A C 0.507 178.088 177.584 -0.005 0.000 1.061 265 A CA 0.801 52.834 52.037 -0.008 0.000 0.758 265 A CB 0.286 19.272 19.000 -0.024 0.000 0.991 265 A HN 0.547 nan 8.150 nan 0.000 0.502 266 D N 3.061 123.466 120.400 0.008 0.000 2.358 266 D HA 0.199 4.733 4.640 -0.178 0.000 0.258 266 D C -1.478 174.819 176.300 -0.005 0.000 1.223 266 D CA -1.644 52.364 54.000 0.013 0.000 0.886 266 D CB 0.960 41.777 40.800 0.027 0.000 1.120 266 D HN 0.266 nan 8.370 nan 0.000 0.482 267 P HA 0.053 nan 4.420 nan 0.000 0.257 267 P C 0.743 178.029 177.300 -0.024 0.000 1.281 267 P CA 0.079 63.157 63.100 -0.037 0.000 0.826 267 P CB 0.568 32.257 31.700 -0.018 0.000 1.237 268 T N -0.748 113.809 114.554 0.004 0.000 3.037 268 T HA 0.277 4.520 4.350 -0.178 0.000 0.251 268 T C 0.996 175.724 174.700 0.047 0.000 1.079 268 T CA 0.009 62.122 62.100 0.022 0.000 1.067 268 T CB -0.127 68.758 68.868 0.028 0.000 0.948 268 T HN 0.091 nan 8.240 nan 0.000 0.496 269 A N 2.661 125.518 122.820 0.062 0.000 2.520 269 A HA 0.469 4.682 4.320 -0.178 0.000 0.235 269 A C 0.513 178.224 177.584 0.212 0.000 1.065 269 A CA -0.108 52.004 52.037 0.125 0.000 0.764 269 A CB 0.137 19.226 19.000 0.148 0.000 1.002 269 A HN 0.627 nan 8.150 nan 0.000 0.502 270 R N 2.035 122.651 120.500 0.193 0.000 2.795 270 R HA 0.681 4.914 4.340 -0.178 0.000 0.275 270 R C -0.330 176.000 176.300 0.049 0.000 0.981 270 R CA -0.840 55.373 56.100 0.188 0.000 0.917 270 R CB 1.167 31.539 30.300 0.120 0.000 1.202 270 R HN 0.791 nan 8.270 nan 0.000 0.469 271 M N 0.634 120.164 119.600 -0.117 0.000 2.197 271 M HA 0.211 4.584 4.480 -0.178 0.000 0.305 271 M C 0.473 176.768 176.300 -0.010 0.000 1.162 271 M CA -0.379 54.766 55.300 -0.259 0.000 1.099 271 M CB 0.302 32.627 32.600 -0.458 0.000 1.430 271 M HN 0.667 nan 8.290 nan 0.000 0.481 272 Y N 0.518 120.776 120.300 -0.071 0.000 2.172 272 Y HA -0.266 4.176 4.550 -0.180 0.000 0.280 272 Y C 2.337 178.222 175.900 -0.025 0.000 1.209 272 Y CA 0.878 58.955 58.100 -0.038 0.000 1.171 272 Y CB -0.716 37.722 38.460 -0.037 0.000 0.965 272 Y HN 0.987 nan 8.280 nan 0.000 0.520 273 G N -1.431 107.440 108.800 0.118 0.000 2.650 273 G HA2 0.229 4.082 3.960 -0.178 0.000 0.214 273 G HA3 0.229 4.082 3.960 -0.178 0.000 0.214 273 G C 1.422 176.355 174.900 0.056 0.000 1.136 273 G CA 0.626 45.768 45.100 0.069 0.000 0.789 273 G HN 0.600 nan 8.290 nan 0.000 0.536 274 G N -0.604 108.233 108.800 0.061 0.000 2.213 274 G HA2 -0.251 3.602 3.960 -0.178 0.000 0.226 274 G HA3 -0.251 3.602 3.960 -0.178 0.000 0.226 274 G C 0.537 175.478 174.900 0.069 0.000 0.992 274 G CA 0.220 45.357 45.100 0.061 0.000 0.632 274 G HN 0.696 nan 8.290 nan 0.000 0.511 275 R N 1.830 122.369 120.500 0.066 0.000 2.590 275 R HA 0.485 4.718 4.340 -0.178 0.000 0.274 275 R C 0.864 177.290 176.300 0.209 0.000 1.061 275 R CA 0.939 57.099 56.100 0.098 0.000 1.081 275 R CB 0.264 30.612 30.300 0.079 0.000 0.984 275 R HN 0.385 nan 8.270 nan 0.000 0.448 276 T N 1.242 115.898 114.554 0.170 0.000 2.949 276 T HA 0.354 4.597 4.350 -0.178 0.000 0.287 276 T C -2.065 172.613 174.700 -0.035 0.000 1.034 276 T CA -1.993 60.190 62.100 0.139 0.000 1.018 276 T CB 1.830 70.722 68.868 0.040 0.000 1.135 276 T HN 0.353 nan 8.240 nan 0.000 0.532 277 P HA -0.058 nan 4.420 nan 0.000 0.216 277 P C 1.715 178.933 177.300 -0.136 0.000 1.153 277 P CA 0.588 63.459 63.100 -0.382 0.000 0.858 277 P CB 0.057 31.505 31.700 -0.419 0.000 0.789 278 L N -0.916 120.256 121.223 -0.085 0.000 2.027 278 L HA -0.085 4.148 4.340 -0.178 0.000 0.206 278 L C 2.326 179.188 176.870 -0.014 0.000 1.074 278 L CA 2.056 56.874 54.840 -0.037 0.000 0.745 278 L CB -1.283 40.764 42.059 -0.019 0.000 0.898 278 L HN 0.063 nan 8.230 nan 0.000 0.433 279 G N -1.043 107.757 108.800 -0.000 0.000 2.440 279 G HA2 -0.281 3.573 3.960 -0.178 0.000 0.218 279 G HA3 -0.281 3.573 3.960 -0.178 0.000 0.218 279 G C 1.597 176.510 174.900 0.021 0.000 1.154 279 G CA 0.985 46.095 45.100 0.018 0.000 0.767 279 G HN 0.457 nan 8.290 nan 0.000 0.552 280 S N 1.106 116.823 115.700 0.029 0.000 2.368 280 S HA 0.024 4.387 4.470 -0.178 0.000 0.224 280 S C 2.806 177.414 174.600 0.014 0.000 1.029 280 S CA 1.119 59.340 58.200 0.035 0.000 0.988 280 S CB -0.422 62.817 63.200 0.065 0.000 0.838 280 S HN 0.613 nan 8.310 nan 0.000 0.462 281 A N 1.909 124.728 122.820 -0.001 0.000 1.917 281 A HA -0.102 4.111 4.320 -0.178 0.000 0.219 281 A C 2.087 179.672 177.584 0.000 0.000 1.182 281 A CA 1.385 53.419 52.037 -0.005 0.000 0.633 281 A CB -0.911 18.080 19.000 -0.015 0.000 0.819 281 A HN 0.475 nan 8.150 nan 0.000 0.448 282 L N -0.870 120.355 121.223 0.003 0.000 2.127 282 L HA -0.138 4.095 4.340 -0.178 0.000 0.211 282 L C 1.797 178.671 176.870 0.006 0.000 1.089 282 L CA 0.802 55.645 54.840 0.005 0.000 0.757 282 L CB -0.470 41.593 42.059 0.007 0.000 0.899 282 L HN 0.354 nan 8.230 nan 0.000 0.434 283 L N -0.365 120.863 121.223 0.008 0.000 2.627 283 L HA 0.091 4.324 4.340 -0.178 0.000 0.232 283 L C 0.496 177.370 176.870 0.007 0.000 1.150 283 L CA -0.056 54.789 54.840 0.008 0.000 0.917 283 L CB -0.318 41.748 42.059 0.012 0.000 1.104 283 L HN 0.180 nan 8.230 nan 0.000 0.445 284 R N 0.300 120.803 120.500 0.005 0.000 2.832 284 R HA 0.358 4.591 4.340 -0.178 0.000 0.271 284 R C -1.768 174.533 176.300 0.002 0.000 0.996 284 R CA -1.921 54.181 56.100 0.003 0.000 0.977 284 R CB 0.433 30.734 30.300 0.002 0.000 1.168 284 R HN -0.249 nan 8.270 nan 0.000 0.482 285 P HA -0.011 nan 4.420 nan 0.000 0.245 285 P C -0.459 176.841 177.300 0.001 0.000 1.212 285 P CA 0.518 63.618 63.100 0.001 0.000 0.774 285 P CB 0.310 32.010 31.700 0.001 0.000 0.999 286 N N 0.894 119.593 118.700 -0.000 0.000 2.558 286 N HA 0.221 4.854 4.740 -0.178 0.000 0.242 286 N C -1.886 173.624 175.510 -0.000 0.000 0.979 286 N CA -2.026 51.024 53.050 -0.000 0.000 0.931 286 N CB 1.528 40.014 38.487 -0.002 0.000 1.122 286 N HN -0.221 nan 8.380 nan 0.000 0.508 287 P HA -0.145 nan 4.420 nan 0.000 0.218 287 P C 1.281 178.584 177.300 0.004 0.000 1.148 287 P CA 0.621 63.723 63.100 0.003 0.000 0.822 287 P CB 0.282 31.984 31.700 0.003 0.000 0.784 288 I N -1.137 119.435 120.570 0.003 0.000 2.208 288 I HA -0.217 3.847 4.170 -0.178 0.000 0.245 288 I C 2.285 178.404 176.117 0.004 0.000 1.097 288 I CA 1.532 62.835 61.300 0.005 0.000 1.363 288 I CB -1.691 36.311 38.000 0.004 0.000 1.051 288 I HN 0.010 nan 8.210 nan 0.000 0.413 289 L N 0.899 122.121 121.223 -0.002 0.000 2.013 289 L HA -0.227 4.007 4.340 -0.178 0.000 0.212 289 L C 2.852 179.718 176.870 -0.006 0.000 1.073 289 L CA 1.778 56.612 54.840 -0.009 0.000 0.753 289 L CB -0.789 41.262 42.059 -0.014 0.000 0.890 289 L HN 0.224 nan 8.230 nan 0.000 0.432 290 A N -0.057 122.762 122.820 -0.002 0.000 1.902 290 A HA -0.197 4.016 4.320 -0.178 0.000 0.217 290 A C 2.386 179.978 177.584 0.012 0.000 1.181 290 A CA 1.541 53.579 52.037 0.002 0.000 0.623 290 A CB -0.479 18.523 19.000 0.003 0.000 0.818 290 A HN 0.355 nan 8.150 nan 0.000 0.443 291 R N -0.980 119.529 120.500 0.016 0.000 2.073 291 R HA -0.110 4.123 4.340 -0.178 0.000 0.234 291 R C 1.937 178.267 176.300 0.049 0.000 1.134 291 R CA 1.368 57.483 56.100 0.026 0.000 0.952 291 R CB -0.692 29.620 30.300 0.021 0.000 0.850 291 R HN 0.382 nan 8.270 nan 0.000 0.433 292 L N 0.980 122.233 121.223 0.050 0.000 1.990 292 L HA -0.197 4.036 4.340 -0.178 0.000 0.213 292 L C 2.405 179.356 176.870 0.135 0.000 1.072 292 L CA 1.675 56.569 54.840 0.089 0.000 0.755 292 L CB -0.818 41.250 42.059 0.016 0.000 0.889 292 L HN 0.146 nan 8.230 nan 0.000 0.432 293 L N -1.450 119.802 121.223 0.048 0.000 2.046 293 L HA -0.210 4.023 4.340 -0.178 0.000 0.208 293 L C 2.820 179.736 176.870 0.077 0.000 1.077 293 L CA 0.931 55.795 54.840 0.041 0.000 0.747 293 L CB -0.459 41.594 42.059 -0.009 0.000 0.896 293 L HN 0.234 nan 8.230 nan 0.000 0.432 294 R N 0.082 120.615 120.500 0.055 0.000 2.096 294 R HA -0.158 4.076 4.340 -0.178 0.000 0.240 294 R C 2.174 178.500 176.300 0.044 0.000 1.139 294 R CA 1.628 57.752 56.100 0.039 0.000 0.952 294 R CB -0.957 29.358 30.300 0.025 0.000 0.854 294 R HN 0.378 nan 8.270 nan 0.000 0.436 295 A N 0.126 122.986 122.820 0.066 0.000 2.172 295 A HA -0.112 4.102 4.320 -0.178 0.000 0.216 295 A C 0.839 178.352 177.584 -0.119 0.000 1.154 295 A CA 1.197 53.230 52.037 -0.007 0.000 0.701 295 A CB -0.323 18.674 19.000 -0.005 0.000 0.789 295 A HN 0.389 nan 8.150 nan 0.000 0.465 296 H N -3.167 115.897 119.070 -0.009 0.000 2.893 296 H HA 0.384 4.835 4.556 -0.176 0.000 0.270 296 H C 1.416 176.739 175.328 -0.008 0.000 1.095 296 H CA 0.496 56.539 56.048 -0.008 0.000 1.186 296 H CB 1.027 30.783 29.762 -0.010 0.000 1.562 296 H HN 0.434 nan 8.280 nan 0.000 0.536 297 G N -0.708 108.144 108.800 0.086 0.000 4.212 297 G HA2 0.183 4.036 3.960 -0.178 0.000 0.199 297 G HA3 0.183 4.036 3.960 -0.178 0.000 0.199 297 G C 0.655 175.573 174.900 0.029 0.000 0.986 297 G CA -0.130 44.999 45.100 0.048 0.000 0.985 297 G HN 0.446 nan 8.290 nan 0.000 0.378 298 A N 0.326 123.165 122.820 0.032 0.000 2.774 298 A HA -0.097 4.117 4.320 -0.178 0.000 0.290 298 A C -1.657 175.935 177.584 0.013 0.000 1.484 298 A CA 1.313 53.362 52.037 0.020 0.000 0.863 298 A CB -2.044 16.966 19.000 0.016 0.000 0.989 298 A HN 0.458 nan 8.150 nan 0.000 0.554 299 P HA 0.325 nan 4.420 nan 0.000 0.264 299 P C 0.272 177.579 177.300 0.011 0.000 1.236 299 P CA 0.192 63.300 63.100 0.013 0.000 0.811 299 P CB 0.449 32.157 31.700 0.014 0.000 0.840 300 E N 5.597 125.803 120.200 0.011 0.000 2.465 300 E HA 0.018 4.261 4.350 -0.178 0.000 0.260 300 E C -1.446 175.162 176.600 0.013 0.000 0.980 300 E CA -0.975 55.432 56.400 0.010 0.000 0.927 300 E CB -0.222 29.484 29.700 0.009 0.000 0.934 300 E HN 0.384 nan 8.360 nan 0.000 0.459 301 P HA 0.053 nan 4.420 nan 0.000 0.282 301 P C -0.214 177.097 177.300 0.017 0.000 1.286 301 P CA -0.161 62.949 63.100 0.018 0.000 0.777 301 P CB 0.804 32.516 31.700 0.019 0.000 1.184 302 E N -0.152 120.059 120.200 0.020 0.000 2.797 302 E HA 0.278 4.521 4.350 -0.178 0.000 0.315 302 E C 1.205 177.814 176.600 0.016 0.000 0.666 302 E CA 1.686 58.097 56.400 0.017 0.000 1.587 302 E CB -0.741 28.970 29.700 0.019 0.000 1.775 302 E HN 0.732 nan 8.360 nan 0.000 0.522 303 D N -2.707 117.702 120.400 0.016 0.000 2.533 303 D HA 0.189 4.722 4.640 -0.178 0.000 0.046 303 D C 0.840 177.149 176.300 0.015 0.000 1.501 303 D CA 0.582 54.590 54.000 0.015 0.000 0.581 303 D CB -1.446 39.361 40.800 0.012 0.000 3.246 303 D HN 0.802 nan 8.370 nan 0.000 0.198 304 G N 0.823 109.631 108.800 0.013 0.000 2.395 304 G HA2 0.291 4.145 3.960 -0.178 0.000 0.300 304 G HA3 0.291 4.145 3.960 -0.178 0.000 0.300 304 G C 1.420 176.327 174.900 0.012 0.000 0.998 304 G CA 1.077 46.185 45.100 0.013 0.000 1.046 304 G HN 2.048 nan 8.290 nan 0.000 0.513 305 G N 1.005 109.811 108.800 0.011 0.000 2.759 305 G HA2 0.254 4.107 3.960 -0.178 0.000 0.325 305 G HA3 0.254 4.107 3.960 -0.178 0.000 0.325 305 G C 0.969 175.875 174.900 0.010 0.000 0.312 305 G CA 1.045 46.151 45.100 0.010 0.000 1.249 305 G HN 2.329 nan 8.290 nan 0.000 0.331 306 D N -0.597 119.811 120.400 0.012 0.000 3.061 306 D HA -0.342 4.191 4.640 -0.178 0.000 0.220 306 D C 0.782 177.089 176.300 0.011 0.000 1.184 306 D CA 1.573 55.580 54.000 0.012 0.000 0.922 306 D CB -1.360 39.446 40.800 0.010 0.000 1.119 306 D HN 0.891 nan 8.370 nan 0.000 0.400 307 K N -0.620 119.787 120.400 0.011 0.000 3.689 307 K HA -0.220 3.993 4.320 -0.178 0.000 0.276 307 K C 0.001 176.606 176.600 0.008 0.000 0.932 307 K CA 0.410 56.702 56.287 0.009 0.000 0.758 307 K CB -0.682 31.825 32.500 0.011 0.000 1.500 307 K HN 0.402 nan 8.250 nan 0.000 0.448 308 L N 0.300 121.527 121.223 0.007 0.000 2.587 308 L HA -0.125 4.108 4.340 -0.178 0.000 0.315 308 L C 1.192 178.065 176.870 0.005 0.000 1.288 308 L CA 1.279 56.122 54.840 0.006 0.000 0.849 308 L CB 0.048 42.109 42.059 0.005 0.000 1.080 308 L HN 0.559 nan 8.230 nan 0.000 0.541 309 S N 0.000 115.703 115.700 0.004 0.000 2.498 309 S HA 0.000 4.363 4.470 -0.178 0.000 0.327 309 S CA 0.000 58.202 58.200 0.003 0.000 1.107 309 S CB 0.000 63.202 63.200 0.003 0.000 0.593 309 S HN 0.000 nan 8.310 nan 0.000 0.517