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 1uza_1_A DATA FIRST_RESID 2 DATA SEQUENCE STQGISEDLY NRLVEMATIS QAAYADLcNI PSTIIKGEKI YNAQTDINGW DATA SEQUENCE ILRDDTSKEI ITVFRGTGSD TNLQLDTNYT LTPFDTLPQC NDCEVHGGYY DATA SEQUENCE IGWISVQDQV ESLVKQQASQ YPDYALTVTG HSLGASMAAL TAAQLSATYD DATA SEQUENCE NVRLYTFGEP RSGNQAFASY MNDAFQVSSP ETTQYFRVTH SNDGIPNLPP DATA SEQUENCE AEQGYAHGGV EYWSVDPYSA QNTFVcTGDE VQcCEAQGGQ GVNDAHTTYF DATA SEQUENCE GMTSGAcTWV 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 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.727 174.600 0.212 0.000 1.055 2 S CA 0.000 58.261 58.200 0.102 0.000 1.107 2 S CB 0.000 63.221 63.200 0.034 0.000 0.593 3 T N 1.648 116.328 114.554 0.210 0.000 2.767 3 T HA 0.597 4.947 4.350 -0.000 0.000 0.284 3 T C -0.465 174.333 174.700 0.164 0.000 0.973 3 T CA -0.455 61.749 62.100 0.172 0.000 0.996 3 T CB 1.421 70.341 68.868 0.087 0.000 0.927 3 T HN 0.520 nan 8.240 nan 0.000 0.456 4 Q N 2.316 122.152 119.800 0.061 0.000 2.297 4 Q HA 0.459 4.798 4.340 -0.000 0.000 0.267 4 Q C 0.355 176.210 176.000 -0.241 0.000 1.006 4 Q CA 0.789 56.390 55.803 -0.338 0.000 0.896 4 Q CB 0.257 28.862 28.738 -0.222 0.000 1.186 4 Q HN 1.419 nan 8.270 nan 0.000 0.392 5 G N 3.916 112.535 108.800 -0.302 0.000 2.911 5 G HA2 -0.068 3.891 3.960 -0.000 0.000 0.686 5 G HA3 -0.068 3.891 3.960 -0.000 0.000 0.686 5 G C -0.655 174.237 174.900 -0.013 0.000 1.136 5 G CA -0.284 44.727 45.100 -0.149 0.000 0.764 5 G HN 0.892 nan 8.290 nan 0.000 0.626 6 I N -0.869 119.721 120.570 0.033 0.000 3.108 6 I HA 0.921 5.091 4.170 -0.000 0.000 0.312 6 I C 0.636 176.789 176.117 0.061 0.000 1.095 6 I CA -0.718 60.647 61.300 0.108 0.000 1.000 6 I CB 2.185 40.317 38.000 0.220 0.000 1.229 6 I HN 1.075 nan 8.210 nan 0.000 0.454 7 S N 1.044 116.789 115.700 0.075 0.000 2.593 7 S HA 0.192 4.662 4.470 -0.000 0.000 0.269 7 S C 0.632 175.262 174.600 0.050 0.000 1.334 7 S CA -0.228 58.000 58.200 0.045 0.000 1.015 7 S CB 1.146 64.375 63.200 0.048 0.000 0.912 7 S HN 0.807 nan 8.310 nan 0.000 0.541 8 E N 0.848 121.062 120.200 0.023 0.000 2.110 8 E HA -0.161 4.188 4.350 -0.000 0.000 0.193 8 E C 1.096 177.730 176.600 0.057 0.000 0.988 8 E CA 1.387 57.812 56.400 0.041 0.000 0.804 8 E CB -0.137 29.566 29.700 0.004 0.000 0.745 8 E HN 0.678 nan 8.360 nan 0.000 0.458 9 D N 0.652 121.065 120.400 0.022 0.000 2.117 9 D HA -0.146 4.493 4.640 -0.000 0.000 0.197 9 D C 1.916 178.199 176.300 -0.029 0.000 0.987 9 D CA 0.621 54.617 54.000 -0.007 0.000 0.829 9 D CB -0.212 40.583 40.800 -0.008 0.000 0.961 9 D HN 0.062 nan 8.370 nan 0.000 0.460 10 L N -0.065 121.156 121.223 -0.003 0.000 2.027 10 L HA -0.163 4.177 4.340 -0.000 0.000 0.206 10 L C 2.214 179.041 176.870 -0.072 0.000 1.074 10 L CA 1.534 56.344 54.840 -0.049 0.000 0.745 10 L CB -1.019 41.045 42.059 0.007 0.000 0.898 10 L HN 0.054 nan 8.230 nan 0.000 0.433 11 Y N 0.543 120.772 120.300 -0.118 0.000 2.151 11 Y HA -0.320 4.230 4.550 -0.000 0.000 0.284 11 Y C 2.416 178.157 175.900 -0.266 0.000 1.166 11 Y CA 2.230 60.227 58.100 -0.172 0.000 1.163 11 Y CB -0.381 38.016 38.460 -0.105 0.000 0.974 11 Y HN 0.365 nan 8.280 nan 0.000 0.511 12 N N 0.250 118.848 118.700 -0.171 0.000 2.120 12 N HA -0.183 4.557 4.740 -0.000 0.000 0.188 12 N C 1.957 177.253 175.510 -0.356 0.000 1.024 12 N CA 1.470 54.357 53.050 -0.271 0.000 0.852 12 N CB -0.501 37.915 38.487 -0.118 0.000 1.003 12 N HN 0.259 nan 8.380 nan 0.000 0.424 13 R N 1.308 121.625 120.500 -0.304 0.000 2.091 13 R HA 0.053 4.393 4.340 -0.000 0.000 0.238 13 R C 2.126 178.161 176.300 -0.443 0.000 1.136 13 R CA 1.041 56.924 56.100 -0.361 0.000 0.959 13 R CB -0.748 29.364 30.300 -0.314 0.000 0.856 13 R HN 0.237 nan 8.270 nan 0.000 0.437 14 L N -0.565 120.420 121.223 -0.398 0.000 2.046 14 L HA -0.152 4.188 4.340 -0.000 0.000 0.208 14 L C 2.320 178.927 176.870 -0.438 0.000 1.077 14 L CA 1.125 55.813 54.840 -0.254 0.000 0.747 14 L CB -0.591 41.363 42.059 -0.175 0.000 0.896 14 L HN 0.042 nan 8.230 nan 0.000 0.432 15 V N -0.021 119.388 119.914 -0.841 0.000 2.343 15 V HA -0.291 3.828 4.120 -0.000 0.000 0.247 15 V C 2.559 178.327 176.094 -0.543 0.000 1.051 15 V CA 1.962 63.761 62.300 -0.836 0.000 1.036 15 V CB -0.476 30.806 31.823 -0.902 0.000 0.654 15 V HN 0.517 nan 8.190 nan 0.000 0.451 16 E N -0.335 119.588 120.200 -0.462 0.000 2.051 16 E HA -0.243 4.107 4.350 -0.000 0.000 0.192 16 E C 2.292 178.649 176.600 -0.404 0.000 0.991 16 E CA 1.522 57.688 56.400 -0.390 0.000 0.799 16 E CB -0.071 29.425 29.700 -0.341 0.000 0.748 16 E HN 0.384 nan 8.360 nan 0.000 0.449 17 M N 0.244 119.608 119.600 -0.394 0.000 2.175 17 M HA -0.068 4.412 4.480 -0.000 0.000 0.264 17 M C 2.430 178.442 176.300 -0.480 0.000 1.063 17 M CA 1.217 56.343 55.300 -0.291 0.000 1.119 17 M CB -1.030 31.451 32.600 -0.198 0.000 1.377 17 M HN 0.179 nan 8.290 nan 0.000 0.415 18 A N 0.165 122.479 122.820 -0.843 0.000 1.908 18 A HA -0.153 4.166 4.320 -0.000 0.000 0.218 18 A C 2.328 179.412 177.584 -0.834 0.000 1.181 18 A CA 2.338 53.608 52.037 -1.280 0.000 0.627 18 A CB -1.139 17.342 19.000 -0.865 0.000 0.818 18 A HN 0.474 nan 8.150 nan 0.000 0.445 19 T N 0.356 114.473 114.554 -0.729 0.000 2.708 19 T HA -0.117 4.232 4.350 -0.000 0.000 0.266 19 T C 1.805 176.075 174.700 -0.716 0.000 1.037 19 T CA 1.593 63.146 62.100 -0.912 0.000 1.146 19 T CB -0.434 67.983 68.868 -0.753 0.000 0.865 19 T HN 0.432 nan 8.240 nan 0.000 0.435 20 I N 1.093 121.385 120.570 -0.464 0.000 2.179 20 I HA -0.182 3.987 4.170 -0.000 0.000 0.242 20 I C 2.712 178.692 176.117 -0.229 0.000 1.088 20 I CA 1.010 62.133 61.300 -0.295 0.000 1.357 20 I CB -0.365 37.503 38.000 -0.221 0.000 1.051 20 I HN 0.174 nan 8.210 nan 0.000 0.409 21 S N 0.036 115.587 115.700 -0.249 0.000 2.382 21 S HA -0.183 4.287 4.470 -0.000 0.000 0.228 21 S C 1.938 176.510 174.600 -0.046 0.000 1.027 21 S CA 1.109 59.246 58.200 -0.105 0.000 0.991 21 S CB -0.167 62.975 63.200 -0.097 0.000 0.823 21 S HN 0.433 nan 8.310 nan 0.000 0.469 22 Q N 0.462 120.106 119.800 -0.260 0.000 2.269 22 Q HA 0.234 4.573 4.340 -0.000 0.000 0.201 22 Q C 2.240 178.321 176.000 0.135 0.000 0.946 22 Q CA 0.867 56.586 55.803 -0.139 0.000 0.877 22 Q CB -0.428 28.003 28.738 -0.512 0.000 0.963 22 Q HN 0.563 nan 8.270 nan 0.000 0.472 23 A N 0.772 123.596 122.820 0.008 0.000 2.119 23 A HA 0.106 4.425 4.320 -0.000 0.000 0.217 23 A C 2.156 179.823 177.584 0.138 0.000 1.153 23 A CA 1.133 53.328 52.037 0.263 0.000 0.692 23 A CB -0.264 18.827 19.000 0.152 0.000 0.799 23 A HN 0.285 nan 8.150 nan 0.000 0.458 24 A N -1.516 121.362 122.820 0.097 0.000 2.121 24 A HA 0.002 4.322 4.320 -0.000 0.000 0.218 24 A C 1.668 179.377 177.584 0.208 0.000 1.154 24 A CA 0.939 53.048 52.037 0.120 0.000 0.679 24 A CB -0.702 18.379 19.000 0.134 0.000 0.795 24 A HN 0.596 nan 8.150 nan 0.000 0.458 25 Y N -1.301 119.109 120.300 0.183 0.000 2.546 25 Y HA 0.336 4.885 4.550 -0.000 0.000 0.287 25 Y C 1.532 177.530 175.900 0.163 0.000 1.158 25 Y CA 0.705 58.915 58.100 0.184 0.000 1.307 25 Y CB 0.254 38.804 38.460 0.150 0.000 1.036 25 Y HN 0.297 nan 8.280 nan 0.000 0.532 26 A N -0.373 122.615 122.820 0.280 0.000 3.045 26 A HA 0.335 4.655 4.320 -0.000 0.000 0.244 26 A C -0.232 177.413 177.584 0.100 0.000 0.917 26 A CA -0.361 51.779 52.037 0.172 0.000 1.075 26 A CB -0.211 18.866 19.000 0.127 0.000 1.202 26 A HN 0.266 nan 8.150 nan 0.000 0.486 27 D N 0.309 120.794 120.400 0.143 0.000 2.837 27 D HA -0.191 4.448 4.640 -0.000 0.000 0.230 27 D C 0.434 176.593 176.300 -0.236 0.000 1.152 27 D CA 1.422 55.464 54.000 0.070 0.000 0.736 27 D CB -1.525 39.353 40.800 0.129 0.000 1.084 27 D HN 0.942 nan 8.370 nan 0.000 0.429 28 L N -2.739 118.276 121.223 -0.346 0.000 3.634 28 L HA -0.284 4.055 4.340 -0.000 0.000 0.423 28 L C 1.273 178.062 176.870 -0.135 0.000 1.253 28 L CA 0.641 55.269 54.840 -0.353 0.000 0.885 28 L CB -2.441 39.202 42.059 -0.694 0.000 1.789 28 L HN 0.611 nan 8.230 nan 0.000 0.904 29 c N -1.095 117.492 118.600 -0.021 0.000 2.611 29 c HA 0.217 4.786 4.570 -0.000 0.000 0.416 29 c C 1.641 175.795 174.090 0.107 0.000 1.366 29 c CA 0.027 56.355 56.329 -0.003 0.000 1.761 29 c CB 0.262 42.739 42.510 -0.055 0.000 2.619 29 c HN 0.777 nan 8.230 nan 0.000 0.606 30 N N 0.721 119.441 118.700 0.033 0.000 2.716 30 N HA -0.200 4.540 4.740 -0.000 0.000 0.250 30 N C -0.014 175.614 175.510 0.197 0.000 1.033 30 N CA 1.443 54.547 53.050 0.090 0.000 0.727 30 N CB -1.357 37.142 38.487 0.021 0.000 0.950 30 N HN 0.989 nan 8.380 nan 0.000 0.541 31 I N -3.065 117.544 120.570 0.066 0.000 2.945 31 I HA 0.452 4.622 4.170 -0.000 0.000 0.292 31 I C -1.527 174.567 176.117 -0.039 0.000 1.093 31 I CA -1.853 59.434 61.300 -0.021 0.000 1.336 31 I CB 0.159 38.094 38.000 -0.107 0.000 1.435 31 I HN -0.177 nan 8.210 nan 0.000 0.593 32 P HA -0.001 nan 4.420 nan 0.000 0.265 32 P C 0.522 177.782 177.300 -0.067 0.000 1.187 32 P CA 0.080 63.135 63.100 -0.076 0.000 0.766 32 P CB 0.585 32.218 31.700 -0.111 0.000 0.820 33 S N 0.418 116.086 115.700 -0.053 0.000 2.469 33 S HA -0.151 4.319 4.470 -0.000 0.000 0.238 33 S C 1.421 175.989 174.600 -0.052 0.000 0.998 33 S CA 1.426 59.598 58.200 -0.047 0.000 0.957 33 S CB -1.330 61.848 63.200 -0.037 0.000 0.764 33 S HN 0.631 nan 8.310 nan 0.000 0.514 34 T N -0.300 114.216 114.554 -0.063 0.000 3.160 34 T HA 0.337 4.687 4.350 -0.000 0.000 0.257 34 T C 0.439 175.097 174.700 -0.070 0.000 1.147 34 T CA -0.068 61.992 62.100 -0.066 0.000 1.064 34 T CB -0.670 68.151 68.868 -0.079 0.000 0.949 34 T HN 0.421 nan 8.240 nan 0.000 0.526 35 I N 1.221 121.747 120.570 -0.074 0.000 2.377 35 I HA 0.452 4.621 4.170 -0.000 0.000 0.293 35 I C -0.334 175.743 176.117 -0.066 0.000 0.987 35 I CA -1.287 59.966 61.300 -0.077 0.000 1.185 35 I CB 1.941 39.882 38.000 -0.098 0.000 1.341 35 I HN 0.050 nan 8.210 nan 0.000 0.455 36 I N 6.382 126.918 120.570 -0.056 0.000 2.331 36 I HA 0.232 4.401 4.170 -0.000 0.000 0.292 36 I C 0.005 176.096 176.117 -0.043 0.000 0.998 36 I CA -0.623 60.652 61.300 -0.042 0.000 1.267 36 I CB 0.849 38.831 38.000 -0.030 0.000 1.386 36 I HN 0.437 nan 8.210 nan 0.000 0.476 37 K N 4.974 125.348 120.400 -0.044 0.000 2.297 37 K HA 0.410 4.730 4.320 -0.000 0.000 0.286 37 K C 0.440 177.060 176.600 0.034 0.000 1.053 37 K CA -0.297 55.969 56.287 -0.036 0.000 0.940 37 K CB 1.342 33.788 32.500 -0.091 0.000 1.019 37 K HN 0.798 nan 8.250 nan 0.000 0.475 38 G N 1.918 110.765 108.800 0.078 0.000 2.849 38 G HA2 0.121 4.081 3.960 -0.000 0.000 0.174 38 G HA3 0.121 4.081 3.960 -0.000 0.000 0.174 38 G C -0.504 174.499 174.900 0.171 0.000 1.370 38 G CA -0.428 44.733 45.100 0.102 0.000 1.040 38 G HN 0.447 nan 8.290 nan 0.000 0.582 39 E N 0.510 120.786 120.200 0.127 0.000 2.373 39 E HA 0.178 4.527 4.350 -0.000 0.000 0.267 39 E C -0.168 176.473 176.600 0.069 0.000 1.032 39 E CA -0.300 56.160 56.400 0.099 0.000 0.889 39 E CB 1.642 31.373 29.700 0.051 0.000 0.984 39 E HN 0.283 nan 8.360 nan 0.000 0.425 40 K N 2.268 122.643 120.400 -0.041 0.000 2.350 40 K HA 0.178 4.497 4.320 -0.000 0.000 0.279 40 K C -0.486 175.971 176.600 -0.239 0.000 1.027 40 K CA 0.033 56.100 56.287 -0.367 0.000 0.969 40 K CB 0.235 32.517 32.500 -0.362 0.000 0.954 40 K HN 0.384 nan 8.250 nan 0.000 0.474 41 I N 5.093 125.477 120.570 -0.309 0.000 2.336 41 I HA 0.312 4.482 4.170 -0.000 0.000 0.292 41 I C -1.054 175.031 176.117 -0.052 0.000 0.991 41 I CA -0.869 60.360 61.300 -0.118 0.000 1.227 41 I CB 0.944 38.901 38.000 -0.071 0.000 1.366 41 I HN 0.598 nan 8.210 nan 0.000 0.466 42 Y N 7.273 127.496 120.300 -0.129 0.000 2.480 42 Y HA 0.378 4.928 4.550 -0.000 0.000 0.329 42 Y C -1.546 174.316 175.900 -0.063 0.000 1.127 42 Y CA -0.976 57.058 58.100 -0.109 0.000 1.037 42 Y CB 1.521 39.900 38.460 -0.134 0.000 1.320 42 Y HN 0.573 nan 8.280 nan 0.000 0.446 43 N N 3.658 121.886 118.700 -0.785 0.000 2.249 43 N HA 0.529 5.268 4.740 -0.000 0.000 0.296 43 N C -0.409 174.487 175.510 -1.023 0.000 1.051 43 N CA 0.364 52.980 53.050 -0.723 0.000 0.815 43 N CB 2.480 40.762 38.487 -0.342 0.000 1.487 43 N HN 0.877 nan 8.380 nan 0.000 0.475 44 A N 2.777 125.196 122.820 -0.668 0.000 2.016 44 A HA -0.044 4.275 4.320 -0.000 0.000 0.217 44 A C 1.638 179.120 177.584 -0.171 0.000 1.162 44 A CA 1.144 52.969 52.037 -0.352 0.000 0.662 44 A CB -0.041 18.924 19.000 -0.058 0.000 0.812 44 A HN 0.741 nan 8.150 nan 0.000 0.450 45 Q N -0.483 119.222 119.800 -0.159 0.000 2.137 45 Q HA -0.043 4.297 4.340 -0.000 0.000 0.198 45 Q C 2.041 177.998 176.000 -0.071 0.000 0.960 45 Q CA 1.969 57.721 55.803 -0.086 0.000 0.847 45 Q CB -0.270 28.423 28.738 -0.076 0.000 0.915 45 Q HN 0.774 nan 8.270 nan 0.000 0.448 46 T N -3.474 111.016 114.554 -0.106 0.000 3.022 46 T HA 0.105 4.455 4.350 -0.000 0.000 0.250 46 T C 0.350 175.027 174.700 -0.037 0.000 1.060 46 T CA 0.394 62.462 62.100 -0.054 0.000 1.013 46 T CB 0.121 68.960 68.868 -0.048 0.000 0.982 46 T HN 0.198 nan 8.240 nan 0.000 0.508 47 D N 0.579 120.919 120.400 -0.100 0.000 2.772 47 D HA -0.141 4.499 4.640 -0.000 0.000 0.233 47 D C -0.683 175.632 176.300 0.026 0.000 1.143 47 D CA 0.184 54.175 54.000 -0.015 0.000 0.700 47 D CB -1.668 39.187 40.800 0.091 0.000 1.076 47 D HN 0.434 nan 8.370 nan 0.000 0.430 48 I N 1.282 121.825 120.570 -0.047 0.000 2.471 48 I HA 0.181 4.351 4.170 -0.000 0.000 0.286 48 I C 0.805 176.968 176.117 0.077 0.000 1.079 48 I CA 0.188 61.508 61.300 0.033 0.000 1.398 48 I CB 0.540 38.555 38.000 0.025 0.000 1.403 48 I HN 0.143 nan 8.210 nan 0.000 0.530 49 N N 4.775 123.543 118.700 0.113 0.000 2.314 49 N HA 0.698 5.437 4.740 -0.000 0.000 0.294 49 N C -0.104 175.384 175.510 -0.036 0.000 1.029 49 N CA -0.319 52.736 53.050 0.009 0.000 0.845 49 N CB 2.950 41.418 38.487 -0.031 0.000 1.321 49 N HN 0.817 nan 8.380 nan 0.000 0.481 50 G N 0.754 109.394 108.800 -0.267 0.000 2.721 50 G HA2 0.623 4.583 3.960 -0.000 0.000 0.296 50 G HA3 0.623 4.583 3.960 -0.000 0.000 0.296 50 G C -1.941 172.691 174.900 -0.446 0.000 1.383 50 G CA -0.535 44.405 45.100 -0.266 0.000 0.788 50 G HN 0.380 nan 8.290 nan 0.000 0.500 51 W N -0.726 120.456 121.300 -0.196 0.000 3.083 51 W HA 0.535 5.194 4.660 -0.000 0.000 0.333 51 W C -1.076 175.350 176.519 -0.154 0.000 1.217 51 W CA -0.771 56.501 57.345 -0.122 0.000 1.170 51 W CB 2.351 31.762 29.460 -0.081 0.000 1.437 51 W HN 0.492 nan 8.180 nan 0.000 0.557 52 I N 2.692 123.349 120.570 0.146 0.000 2.385 52 I HA 0.478 4.648 4.170 -0.000 0.000 0.294 52 I C -0.812 175.356 176.117 0.085 0.000 0.988 52 I CA -0.315 61.030 61.300 0.075 0.000 1.265 52 I CB 0.744 38.775 38.000 0.053 0.000 1.388 52 I HN 0.233 nan 8.210 nan 0.000 0.480 53 L N 6.718 127.960 121.223 0.031 0.000 2.327 53 L HA 0.671 5.011 4.340 -0.000 0.000 0.258 53 L C -0.610 176.248 176.870 -0.020 0.000 1.024 53 L CA -0.986 53.852 54.840 -0.004 0.000 0.825 53 L CB 2.013 44.048 42.059 -0.040 0.000 1.386 53 L HN 0.516 nan 8.230 nan 0.000 0.417 54 R N 0.478 120.953 120.500 -0.041 0.000 2.564 54 R HA 0.303 4.643 4.340 -0.000 0.000 0.284 54 R C -1.938 174.332 176.300 -0.051 0.000 1.031 54 R CA -0.542 55.529 56.100 -0.050 0.000 0.904 54 R CB 1.826 32.051 30.300 -0.125 0.000 1.199 54 R HN 0.637 nan 8.270 nan 0.000 0.443 55 D N 3.080 123.451 120.400 -0.048 0.000 2.460 55 D HA 0.127 4.766 4.640 -0.000 0.000 0.232 55 D C -0.143 176.091 176.300 -0.111 0.000 1.079 55 D CA -0.284 53.666 54.000 -0.083 0.000 0.864 55 D CB 1.361 42.096 40.800 -0.109 0.000 1.048 55 D HN 0.525 nan 8.370 nan 0.000 0.523 56 D N 1.902 122.267 120.400 -0.059 0.000 2.183 56 D HA -0.103 4.537 4.640 -0.000 0.000 0.203 56 D C 1.495 177.710 176.300 -0.143 0.000 0.969 56 D CA 0.955 54.927 54.000 -0.048 0.000 0.842 56 D CB 0.353 41.187 40.800 0.057 0.000 0.957 56 D HN 0.421 nan 8.370 nan 0.000 0.484 57 T N 0.602 115.090 114.554 -0.110 0.000 2.720 57 T HA -0.127 4.223 4.350 -0.000 0.000 0.268 57 T C 1.996 176.607 174.700 -0.149 0.000 1.037 57 T CA 1.726 63.763 62.100 -0.106 0.000 1.144 57 T CB -0.126 68.692 68.868 -0.083 0.000 0.864 57 T HN 0.199 nan 8.240 nan 0.000 0.444 58 S N 0.136 115.726 115.700 -0.183 0.000 2.577 58 S HA 0.243 4.713 4.470 -0.000 0.000 0.219 58 S C 0.378 174.793 174.600 -0.308 0.000 0.962 58 S CA -0.377 57.706 58.200 -0.195 0.000 0.921 58 S CB -0.348 62.760 63.200 -0.153 0.000 0.789 58 S HN 0.477 nan 8.310 nan 0.000 0.497 59 K N 1.741 121.810 120.400 -0.552 0.000 3.419 59 K HA -0.182 4.138 4.320 -0.000 0.000 0.272 59 K C -0.520 175.645 176.600 -0.725 0.000 0.973 59 K CA 1.152 56.738 56.287 -1.168 0.000 0.749 59 K CB -1.843 30.165 32.500 -0.820 0.000 1.403 59 K HN 0.939 nan 8.250 nan 0.000 0.456 60 E N 0.209 120.164 120.200 -0.408 0.000 2.340 60 E HA 0.554 4.904 4.350 -0.000 0.000 0.273 60 E C -0.732 175.909 176.600 0.069 0.000 0.891 60 E CA -1.110 55.247 56.400 -0.071 0.000 0.757 60 E CB 1.673 31.340 29.700 -0.055 0.000 1.231 60 E HN 0.172 nan 8.360 nan 0.000 0.439 61 I N 3.177 123.815 120.570 0.114 0.000 2.312 61 I HA 0.330 4.500 4.170 -0.000 0.000 0.290 61 I C -0.428 175.711 176.117 0.036 0.000 1.008 61 I CA -0.691 60.649 61.300 0.066 0.000 1.226 61 I CB 0.911 38.941 38.000 0.051 0.000 1.371 61 I HN 0.432 nan 8.210 nan 0.000 0.468 62 I N 5.653 126.232 120.570 0.015 0.000 2.378 62 I HA 0.319 4.488 4.170 -0.000 0.000 0.291 62 I C -0.143 175.978 176.117 0.007 0.000 0.992 62 I CA -0.251 61.057 61.300 0.013 0.000 1.154 62 I CB 1.827 39.816 38.000 -0.019 0.000 1.315 62 I HN 0.449 nan 8.210 nan 0.000 0.448 63 T N 5.865 120.427 114.554 0.012 0.000 2.770 63 T HA 0.427 4.777 4.350 -0.000 0.000 0.283 63 T C -0.645 173.983 174.700 -0.120 0.000 0.988 63 T CA -0.402 61.661 62.100 -0.062 0.000 0.957 63 T CB 1.732 70.583 68.868 -0.028 0.000 0.930 63 T HN 0.299 nan 8.240 nan 0.000 0.443 64 V N 4.888 124.686 119.914 -0.194 0.000 2.628 64 V HA 0.777 4.896 4.120 -0.000 0.000 0.306 64 V C -1.655 174.247 176.094 -0.320 0.000 1.045 64 V CA -0.867 61.361 62.300 -0.120 0.000 0.905 64 V CB 1.183 33.016 31.823 0.016 0.000 0.997 64 V HN 0.794 nan 8.190 nan 0.000 0.436 65 F N 5.175 125.204 119.950 0.132 0.000 2.495 65 F HA 0.619 5.146 4.527 -0.001 0.000 0.327 65 F C 0.405 176.228 175.800 0.039 0.000 1.103 65 F CA -0.594 57.461 58.000 0.090 0.000 0.949 65 F CB 1.609 40.645 39.000 0.059 0.000 1.142 65 F HN 0.424 nan 8.300 nan 0.000 0.457 66 R N 1.096 121.688 120.500 0.152 0.000 2.594 66 R HA 0.474 4.814 4.340 -0.000 0.000 0.272 66 R C 0.562 176.780 176.300 -0.137 0.000 1.074 66 R CA 0.025 56.042 56.100 -0.138 0.000 1.105 66 R CB 0.617 30.818 30.300 -0.164 0.000 1.008 66 R HN 0.919 nan 8.270 nan 0.000 0.472 67 G N 0.747 109.344 108.800 -0.339 0.000 2.582 67 G HA2 0.058 4.018 3.960 -0.000 0.000 0.232 67 G HA3 0.058 4.018 3.960 -0.000 0.000 0.232 67 G C -0.771 174.193 174.900 0.107 0.000 1.458 67 G CA -0.476 44.638 45.100 0.023 0.000 1.062 67 G HN 0.555 nan 8.290 nan 0.000 0.566 68 T N 0.092 114.840 114.554 0.323 0.000 2.799 68 T HA 0.450 4.800 4.350 -0.000 0.000 0.296 68 T C 0.839 175.757 174.700 0.363 0.000 0.947 68 T CA 0.775 63.050 62.100 0.292 0.000 1.141 68 T CB 1.051 70.085 68.868 0.276 0.000 0.891 68 T HN 0.761 nan 8.240 nan 0.000 0.533 69 G N 1.711 110.667 108.800 0.259 0.000 4.530 69 G HA2 0.463 4.423 3.960 -0.000 0.000 0.284 69 G HA3 0.463 4.423 3.960 -0.000 0.000 0.284 69 G C -0.074 174.935 174.900 0.182 0.000 1.008 69 G CA -0.053 45.202 45.100 0.258 0.000 0.770 69 G HN 0.917 nan 8.290 nan 0.000 0.424 70 S N -1.456 114.339 115.700 0.158 0.000 2.597 70 S HA 0.287 4.757 4.470 -0.000 0.000 0.274 70 S C -0.047 174.619 174.600 0.110 0.000 1.132 70 S CA 0.118 58.393 58.200 0.124 0.000 0.835 70 S CB 1.287 64.558 63.200 0.119 0.000 1.092 70 S HN -0.061 nan 8.310 nan 0.000 0.457 71 D N 1.368 121.821 120.400 0.089 0.000 2.149 71 D HA -0.068 4.572 4.640 -0.000 0.000 0.198 71 D C 1.679 178.022 176.300 0.071 0.000 0.990 71 D CA 2.545 56.589 54.000 0.074 0.000 0.839 71 D CB -0.215 40.620 40.800 0.058 0.000 0.948 71 D HN 0.619 nan 8.370 nan 0.000 0.460 72 T N -0.514 114.083 114.554 0.071 0.000 2.684 72 T HA -0.149 4.200 4.350 -0.000 0.000 0.267 72 T C 1.673 176.421 174.700 0.081 0.000 1.036 72 T CA 1.450 63.589 62.100 0.064 0.000 1.148 72 T CB -0.503 68.399 68.868 0.056 0.000 0.863 72 T HN 0.318 nan 8.240 nan 0.000 0.436 73 N N 0.681 119.443 118.700 0.103 0.000 2.104 73 N HA -0.022 4.718 4.740 -0.000 0.000 0.190 73 N C 1.828 177.425 175.510 0.144 0.000 1.024 73 N CA 0.818 53.947 53.050 0.133 0.000 0.853 73 N CB -0.284 38.293 38.487 0.150 0.000 1.008 73 N HN 0.268 nan 8.380 nan 0.000 0.424 74 L N 1.218 122.515 121.223 0.124 0.000 2.083 74 L HA -0.215 4.124 4.340 -0.000 0.000 0.209 74 L C 2.381 179.301 176.870 0.084 0.000 1.083 74 L CA 1.247 56.154 54.840 0.112 0.000 0.752 74 L CB -0.325 41.790 42.059 0.093 0.000 0.899 74 L HN 0.252 nan 8.230 nan 0.000 0.433 75 Q N -0.273 119.567 119.800 0.066 0.000 2.084 75 Q HA -0.197 4.143 4.340 -0.000 0.000 0.202 75 Q C 2.359 178.385 176.000 0.044 0.000 0.978 75 Q CA 1.296 57.122 55.803 0.038 0.000 0.844 75 Q CB -0.203 28.552 28.738 0.028 0.000 0.898 75 Q HN 0.505 nan 8.270 nan 0.000 0.426 76 L N 0.931 122.201 121.223 0.078 0.000 2.042 76 L HA -0.239 4.101 4.340 -0.000 0.000 0.210 76 L C 1.903 178.820 176.870 0.079 0.000 1.076 76 L CA 1.007 55.900 54.840 0.088 0.000 0.749 76 L CB -0.560 41.591 42.059 0.152 0.000 0.893 76 L HN 0.232 nan 8.230 nan 0.000 0.432 77 D N -0.359 120.124 120.400 0.138 0.000 2.190 77 D HA -0.185 4.454 4.640 -0.000 0.000 0.200 77 D C 2.149 178.576 176.300 0.212 0.000 0.992 77 D CA 2.077 56.182 54.000 0.174 0.000 0.854 77 D CB -0.134 40.803 40.800 0.228 0.000 0.936 77 D HN 0.437 nan 8.370 nan 0.000 0.462 78 T N -1.876 112.711 114.554 0.056 0.000 3.100 78 T HA -0.061 4.289 4.350 -0.000 0.000 0.253 78 T C 0.806 175.360 174.700 -0.243 0.000 1.118 78 T CA -0.269 61.737 62.100 -0.156 0.000 1.058 78 T CB -0.075 68.693 68.868 -0.167 0.000 0.953 78 T HN -0.190 nan 8.240 nan 0.000 0.515 79 N N 1.205 119.841 118.700 -0.106 0.000 2.508 79 N HA 0.059 4.799 4.740 -0.000 0.000 0.253 79 N C -0.504 174.830 175.510 -0.294 0.000 1.145 79 N CA -0.656 52.296 53.050 -0.164 0.000 0.973 79 N CB -0.174 38.250 38.487 -0.105 0.000 1.305 79 N HN 0.225 nan 8.380 nan 0.000 0.506 80 Y N 0.796 120.863 120.300 -0.389 0.000 2.471 80 Y HA 0.137 4.687 4.550 -0.001 0.000 0.286 80 Y C 0.721 176.526 175.900 -0.159 0.000 1.188 80 Y CA -0.291 57.572 58.100 -0.396 0.000 1.286 80 Y CB -0.776 37.541 38.460 -0.239 0.000 1.072 80 Y HN 0.202 nan 8.280 nan 0.000 0.517 81 T N 2.566 117.112 114.554 -0.013 0.000 2.853 81 T HA 0.169 4.518 4.350 -0.000 0.000 0.298 81 T C 0.458 175.148 174.700 -0.017 0.000 0.978 81 T CA -0.202 61.900 62.100 0.002 0.000 1.152 81 T CB 0.417 69.270 68.868 -0.025 0.000 0.914 81 T HN 0.021 nan 8.240 nan 0.000 0.539 82 L N 3.750 124.953 121.223 -0.034 0.000 2.410 82 L HA 0.271 4.610 4.340 -0.000 0.000 0.273 82 L C 0.749 177.542 176.870 -0.128 0.000 1.152 82 L CA 0.039 54.799 54.840 -0.132 0.000 0.855 82 L CB 0.479 42.397 42.059 -0.235 0.000 1.129 82 L HN 0.640 nan 8.230 nan 0.000 0.463 83 T N 4.051 118.501 114.554 -0.174 0.000 2.848 83 T HA 0.348 4.698 4.350 -0.000 0.000 0.285 83 T C -2.524 171.991 174.700 -0.308 0.000 0.995 83 T CA -1.408 60.565 62.100 -0.212 0.000 0.970 83 T CB 1.980 70.714 68.868 -0.223 0.000 0.976 83 T HN 0.235 nan 8.240 nan 0.000 0.441 84 P HA 0.038 nan 4.420 nan 0.000 0.262 84 P C -0.592 176.543 177.300 -0.275 0.000 1.182 84 P CA -0.230 62.754 63.100 -0.193 0.000 0.761 84 P CB 0.161 31.791 31.700 -0.117 0.000 0.795 85 F N 4.310 124.045 119.950 -0.359 0.000 2.626 85 F HA 0.101 4.627 4.527 -0.000 0.000 0.353 85 F C 0.816 176.565 175.800 -0.085 0.000 1.230 85 F CA -0.206 57.599 58.000 -0.325 0.000 1.298 85 F CB -0.632 38.168 39.000 -0.333 0.000 1.670 85 F HN 0.237 nan 8.300 nan 0.000 0.633 86 D N 1.219 121.553 120.400 -0.111 0.000 2.312 86 D HA -0.128 4.512 4.640 -0.000 0.000 0.211 86 D C 2.133 178.363 176.300 -0.117 0.000 0.964 86 D CA 0.840 54.801 54.000 -0.065 0.000 0.877 86 D CB 0.092 40.910 40.800 0.030 0.000 0.924 86 D HN 0.412 nan 8.370 nan 0.000 0.515 87 T N 0.716 115.143 114.554 -0.212 0.000 2.649 87 T HA -0.194 4.156 4.350 -0.000 0.000 0.268 87 T C 0.860 175.384 174.700 -0.293 0.000 1.036 87 T CA 0.796 62.744 62.100 -0.253 0.000 1.157 87 T CB 0.043 68.620 68.868 -0.485 0.000 0.861 87 T HN 0.007 nan 8.240 nan 0.000 0.445 88 L N 2.915 123.855 121.223 -0.472 0.000 2.435 88 L HA 0.336 4.676 4.340 -0.000 0.000 0.253 88 L C -1.627 175.156 176.870 -0.146 0.000 1.087 88 L CA -2.472 52.219 54.840 -0.249 0.000 0.950 88 L CB 1.510 43.421 42.059 -0.247 0.000 1.304 88 L HN -0.096 nan 8.230 nan 0.000 0.453 89 P HA -0.225 nan 4.420 nan 0.000 0.220 89 P C 0.908 178.199 177.300 -0.015 0.000 1.148 89 P CA 0.970 64.045 63.100 -0.042 0.000 0.803 89 P CB 0.200 31.886 31.700 -0.023 0.000 0.782 90 Q N -0.969 118.831 119.800 0.000 0.000 2.436 90 Q HA -0.051 4.289 4.340 -0.000 0.000 0.209 90 Q C 0.700 176.735 176.000 0.059 0.000 0.965 90 Q CA 0.418 56.252 55.803 0.052 0.000 0.910 90 Q CB -0.776 28.023 28.738 0.102 0.000 0.980 90 Q HN 0.073 nan 8.270 nan 0.000 0.491 91 C N 3.383 122.648 119.300 -0.058 0.000 2.311 91 C HA 0.191 4.650 4.460 -0.000 0.000 0.357 91 C C 0.312 175.315 174.990 0.022 0.000 1.086 91 C CA -0.741 58.209 59.018 -0.112 0.000 1.486 91 C CB -2.004 25.560 27.740 -0.294 0.000 1.974 91 C HN 0.486 nan 8.230 nan 0.000 0.508 92 N N 3.988 122.734 118.700 0.076 0.000 2.438 92 N HA -0.029 4.711 4.740 -0.000 0.000 0.267 92 N C -0.001 175.539 175.510 0.050 0.000 1.222 92 N CA 0.488 53.574 53.050 0.059 0.000 0.930 92 N CB 0.277 38.807 38.487 0.072 0.000 1.083 92 N HN 0.713 nan 8.380 nan 0.000 0.476 93 D N 1.485 121.900 120.400 0.025 0.000 3.041 93 D HA -0.162 4.478 4.640 -0.000 0.000 0.220 93 D C -0.459 175.847 176.300 0.010 0.000 1.157 93 D CA 0.528 54.533 54.000 0.009 0.000 0.876 93 D CB -1.760 39.045 40.800 0.010 0.000 1.107 93 D HN 0.410 nan 8.370 nan 0.000 0.422 94 C N 1.420 120.738 119.300 0.031 0.000 2.593 94 C HA 0.392 4.852 4.460 -0.000 0.000 0.409 94 C C 0.928 175.888 174.990 -0.050 0.000 1.304 94 C CA -0.331 58.714 59.018 0.046 0.000 2.007 94 C CB 0.493 28.320 27.740 0.145 0.000 2.614 94 C HN 0.075 nan 8.230 nan 0.000 0.585 95 E N 1.141 121.257 120.200 -0.140 0.000 2.317 95 E HA 0.671 5.020 4.350 -0.000 0.000 0.270 95 E C -1.084 175.280 176.600 -0.395 0.000 0.885 95 E CA -0.572 55.681 56.400 -0.245 0.000 0.760 95 E CB 2.193 31.764 29.700 -0.216 0.000 1.227 95 E HN 0.566 nan 8.360 nan 0.000 0.434 96 V N -1.713 117.948 119.914 -0.421 0.000 3.074 96 V HA 0.399 4.519 4.120 -0.000 0.000 0.314 96 V C 0.052 176.095 176.094 -0.084 0.000 1.117 96 V CA -1.053 61.006 62.300 -0.401 0.000 1.014 96 V CB 1.746 33.184 31.823 -0.643 0.000 1.057 96 V HN 0.788 nan 8.190 nan 0.000 0.438 97 H N 1.323 120.414 119.070 0.035 0.000 3.167 97 H HA 0.057 4.613 4.556 -0.000 0.000 0.306 97 H C 1.320 176.676 175.328 0.048 0.000 0.965 97 H CA 1.264 57.397 56.048 0.142 0.000 1.408 97 H CB 1.391 31.235 29.762 0.135 0.000 1.406 97 H HN 1.042 nan 8.280 nan 0.000 0.576 98 G N 3.837 112.569 108.800 -0.113 0.000 2.402 98 G HA2 -0.224 3.736 3.960 -0.000 0.000 0.216 98 G HA3 -0.224 3.736 3.960 -0.000 0.000 0.216 98 G C 1.683 176.654 174.900 0.118 0.000 1.162 98 G CA 0.485 45.598 45.100 0.021 0.000 0.777 98 G HN 0.710 nan 8.290 nan 0.000 0.539 99 G N 0.076 108.893 108.800 0.029 0.000 2.418 99 G HA2 -0.175 3.784 3.960 -0.000 0.000 0.217 99 G HA3 -0.175 3.784 3.960 -0.000 0.000 0.217 99 G C 1.598 176.626 174.900 0.213 0.000 1.158 99 G CA 0.942 46.102 45.100 0.100 0.000 0.771 99 G HN 0.404 nan 8.290 nan 0.000 0.545 100 Y N -0.805 119.759 120.300 0.440 0.000 2.352 100 Y HA 0.004 4.553 4.550 -0.001 0.000 0.292 100 Y C 2.343 178.393 175.900 0.250 0.000 1.136 100 Y CA -0.152 58.058 58.100 0.183 0.000 1.227 100 Y CB -0.998 37.450 38.460 -0.019 0.000 0.991 100 Y HN 0.315 nan 8.280 nan 0.000 0.545 101 Y N 0.303 120.773 120.300 0.284 0.000 2.181 101 Y HA -0.198 4.351 4.550 -0.001 0.000 0.288 101 Y C 2.147 178.193 175.900 0.243 0.000 1.146 101 Y CA 1.070 59.342 58.100 0.286 0.000 1.164 101 Y CB -0.558 38.034 38.460 0.220 0.000 0.982 101 Y HN 0.056 nan 8.280 nan 0.000 0.515 102 I N -0.595 120.082 120.570 0.178 0.000 2.226 102 I HA -0.276 3.894 4.170 -0.000 0.000 0.245 102 I C 2.682 178.799 176.117 0.000 0.000 1.100 102 I CA 1.370 62.686 61.300 0.027 0.000 1.374 102 I CB -1.085 36.949 38.000 0.057 0.000 1.057 102 I HN 0.327 nan 8.210 nan 0.000 0.413 103 G N 0.884 109.743 108.800 0.098 0.000 2.491 103 G HA2 -0.305 3.655 3.960 -0.000 0.000 0.218 103 G HA3 -0.305 3.655 3.960 -0.000 0.000 0.218 103 G C 1.525 176.450 174.900 0.041 0.000 1.180 103 G CA 0.736 45.881 45.100 0.075 0.000 0.774 103 G HN 0.623 nan 8.290 nan 0.000 0.562 104 W N 1.040 122.289 121.300 -0.085 0.000 2.333 104 W HA -0.160 4.500 4.660 -0.001 0.000 0.316 104 W C 2.067 178.503 176.519 -0.138 0.000 1.215 104 W CA 1.140 58.422 57.345 -0.105 0.000 1.278 104 W CB -0.271 29.180 29.460 -0.014 0.000 1.154 104 W HN 0.130 nan 8.180 nan 0.000 0.486 105 I N 2.281 122.521 120.570 -0.549 0.000 2.264 105 I HA -0.302 3.868 4.170 -0.000 0.000 0.248 105 I C 2.795 178.640 176.117 -0.454 0.000 1.111 105 I CA 2.132 63.033 61.300 -0.664 0.000 1.382 105 I CB -1.882 35.797 38.000 -0.535 0.000 1.060 105 I HN 0.115 nan 8.210 nan 0.000 0.418 106 S N 0.930 116.456 115.700 -0.289 0.000 2.442 106 S HA -0.076 4.394 4.470 -0.000 0.000 0.236 106 S C 1.588 176.061 174.600 -0.213 0.000 1.007 106 S CA 1.173 59.244 58.200 -0.216 0.000 0.965 106 S CB -0.681 62.427 63.200 -0.154 0.000 0.773 106 S HN 0.393 nan 8.310 nan 0.000 0.504 107 V N -1.732 118.042 119.914 -0.233 0.000 3.477 107 V HA 0.290 4.410 4.120 -0.000 0.000 0.297 107 V C 2.181 178.123 176.094 -0.252 0.000 1.433 107 V CA 0.377 62.582 62.300 -0.158 0.000 1.052 107 V CB -0.604 31.229 31.823 0.017 0.000 0.895 107 V HN 0.478 nan 8.190 nan 0.000 0.438 108 Q N 1.504 120.954 119.800 -0.583 0.000 2.045 108 Q HA -0.319 4.021 4.340 -0.000 0.000 0.206 108 Q C 1.727 177.525 176.000 -0.337 0.000 0.991 108 Q CA 2.880 58.188 55.803 -0.826 0.000 0.851 108 Q CB -0.253 27.744 28.738 -1.234 0.000 0.911 108 Q HN 0.647 nan 8.270 nan 0.000 0.418 109 D N 0.221 120.473 120.400 -0.248 0.000 2.149 109 D HA -0.173 4.467 4.640 -0.000 0.000 0.198 109 D C 2.055 178.322 176.300 -0.054 0.000 0.990 109 D CA 1.456 55.384 54.000 -0.120 0.000 0.839 109 D CB -0.239 40.498 40.800 -0.106 0.000 0.948 109 D HN 0.474 nan 8.370 nan 0.000 0.460 110 Q N 0.129 119.898 119.800 -0.053 0.000 2.016 110 Q HA -0.081 4.259 4.340 -0.000 0.000 0.200 110 Q C 2.434 178.459 176.000 0.042 0.000 0.978 110 Q CA 0.925 56.726 55.803 -0.004 0.000 0.833 110 Q CB -0.078 28.656 28.738 -0.006 0.000 0.895 110 Q HN 0.146 nan 8.270 nan 0.000 0.427 111 V N 1.497 121.456 119.914 0.076 0.000 2.287 111 V HA -0.286 3.834 4.120 -0.000 0.000 0.248 111 V C 1.956 178.156 176.094 0.176 0.000 1.053 111 V CA 2.149 64.555 62.300 0.176 0.000 1.027 111 V CB -0.573 31.470 31.823 0.365 0.000 0.646 111 V HN 0.366 nan 8.190 nan 0.000 0.447 112 E N 0.644 120.939 120.200 0.158 0.000 2.072 112 E HA -0.172 4.177 4.350 -0.000 0.000 0.191 112 E C 2.391 179.077 176.600 0.142 0.000 0.985 112 E CA 1.595 58.107 56.400 0.186 0.000 0.801 112 E CB -0.252 29.544 29.700 0.160 0.000 0.750 112 E HN 0.764 nan 8.360 nan 0.000 0.452 113 S N 1.005 116.758 115.700 0.088 0.000 2.368 113 S HA -0.099 4.371 4.470 -0.000 0.000 0.224 113 S C 2.105 176.751 174.600 0.076 0.000 1.029 113 S CA 0.650 58.893 58.200 0.072 0.000 0.988 113 S CB -0.465 62.760 63.200 0.041 0.000 0.838 113 S HN 0.140 nan 8.310 nan 0.000 0.462 114 L N 1.027 122.294 121.223 0.073 0.000 2.109 114 L HA 0.006 4.346 4.340 -0.000 0.000 0.207 114 L C 2.720 179.633 176.870 0.072 0.000 1.086 114 L CA 0.715 55.595 54.840 0.066 0.000 0.760 114 L CB -0.583 41.510 42.059 0.057 0.000 0.910 114 L HN 0.233 nan 8.230 nan 0.000 0.437 115 V N 0.144 120.111 119.914 0.088 0.000 2.358 115 V HA -0.302 3.817 4.120 -0.000 0.000 0.246 115 V C 2.570 178.698 176.094 0.055 0.000 1.047 115 V CA 1.836 64.169 62.300 0.054 0.000 1.035 115 V CB -0.506 31.356 31.823 0.065 0.000 0.658 115 V HN 0.441 nan 8.190 nan 0.000 0.452 116 K N -0.063 120.423 120.400 0.143 0.000 2.063 116 K HA -0.290 4.029 4.320 -0.000 0.000 0.208 116 K C 2.297 178.964 176.600 0.113 0.000 1.048 116 K CA 2.098 58.500 56.287 0.191 0.000 0.928 116 K CB -0.168 32.446 32.500 0.190 0.000 0.713 116 K HN 0.555 nan 8.250 nan 0.000 0.442 117 Q N -0.151 119.698 119.800 0.081 0.000 2.084 117 Q HA -0.199 4.141 4.340 -0.000 0.000 0.202 117 Q C 2.093 178.126 176.000 0.055 0.000 0.978 117 Q CA 1.368 57.205 55.803 0.056 0.000 0.844 117 Q CB 0.129 28.897 28.738 0.051 0.000 0.898 117 Q HN 0.359 nan 8.270 nan 0.000 0.426 118 Q N -0.242 119.602 119.800 0.074 0.000 2.046 118 Q HA -0.078 4.261 4.340 -0.000 0.000 0.200 118 Q C 2.030 178.098 176.000 0.114 0.000 0.975 118 Q CA 1.434 57.313 55.803 0.127 0.000 0.836 118 Q CB -0.360 28.431 28.738 0.088 0.000 0.896 118 Q HN 0.482 nan 8.270 nan 0.000 0.428 119 A N 0.502 123.346 122.820 0.040 0.000 1.969 119 A HA -0.111 4.209 4.320 -0.000 0.000 0.218 119 A C 2.424 180.042 177.584 0.057 0.000 1.169 119 A CA 1.570 53.621 52.037 0.024 0.000 0.635 119 A CB -0.373 18.572 19.000 -0.093 0.000 0.810 119 A HN 0.280 nan 8.150 nan 0.000 0.445 120 S N -0.762 114.969 115.700 0.053 0.000 2.402 120 S HA -0.161 4.309 4.470 -0.000 0.000 0.229 120 S C 2.106 176.659 174.600 -0.078 0.000 1.021 120 S CA 1.636 59.846 58.200 0.017 0.000 0.974 120 S CB -0.160 63.054 63.200 0.024 0.000 0.800 120 S HN 0.728 nan 8.310 nan 0.000 0.484 121 Q N 0.257 119.958 119.800 -0.165 0.000 2.212 121 Q HA 0.049 4.389 4.340 -0.000 0.000 0.199 121 Q C -0.390 175.221 176.000 -0.648 0.000 0.950 121 Q CA 1.126 56.671 55.803 -0.430 0.000 0.863 121 Q CB 0.013 28.384 28.738 -0.611 0.000 0.944 121 Q HN 0.599 nan 8.270 nan 0.000 0.465 122 Y N 0.615 120.780 120.300 -0.226 0.000 2.638 122 Y HA 0.364 4.914 4.550 -0.000 0.000 0.367 122 Y C -1.856 173.938 175.900 -0.177 0.000 1.001 122 Y CA -2.306 55.558 58.100 -0.394 0.000 1.133 122 Y CB 1.158 39.003 38.460 -1.026 0.000 1.199 122 Y HN 0.188 nan 8.280 nan 0.000 0.642 123 P HA -0.138 nan 4.420 nan 0.000 0.230 123 P C 0.652 178.038 177.300 0.143 0.000 1.158 123 P CA 1.340 64.493 63.100 0.088 0.000 0.769 123 P CB 0.424 32.160 31.700 0.061 0.000 0.807 124 D N -2.234 118.282 120.400 0.192 0.000 2.348 124 D HA -0.096 4.544 4.640 -0.000 0.000 0.211 124 D C 0.338 176.829 176.300 0.318 0.000 0.998 124 D CA 0.015 54.154 54.000 0.232 0.000 0.873 124 D CB -0.655 40.278 40.800 0.223 0.000 0.925 124 D HN 0.083 nan 8.370 nan 0.000 0.524 125 Y N 1.605 121.953 120.300 0.080 0.000 2.304 125 Y HA 0.457 5.006 4.550 -0.000 0.000 0.327 125 Y C 1.074 176.991 175.900 0.029 0.000 1.209 125 Y CA -1.681 56.445 58.100 0.044 0.000 1.299 125 Y CB 0.822 39.300 38.460 0.030 0.000 1.249 125 Y HN -0.025 nan 8.280 nan 0.000 0.519 126 A N 3.586 126.485 122.820 0.132 0.000 2.313 126 A HA 0.600 4.920 4.320 -0.000 0.000 0.261 126 A C -0.792 176.844 177.584 0.088 0.000 1.090 126 A CA -0.590 51.503 52.037 0.092 0.000 0.807 126 A CB 0.117 19.155 19.000 0.064 0.000 1.055 126 A HN 0.732 nan 8.150 nan 0.000 0.492 127 L N 1.376 122.643 121.223 0.073 0.000 2.305 127 L HA 0.451 4.791 4.340 -0.000 0.000 0.284 127 L C -0.337 176.605 176.870 0.121 0.000 1.013 127 L CA -0.278 54.597 54.840 0.058 0.000 0.819 127 L CB 1.684 43.736 42.059 -0.011 0.000 1.227 127 L HN 0.672 nan 8.230 nan 0.000 0.417 128 T N 2.506 117.134 114.554 0.123 0.000 2.829 128 T HA 0.638 4.987 4.350 -0.000 0.000 0.280 128 T C -0.313 174.488 174.700 0.168 0.000 0.999 128 T CA -0.446 61.764 62.100 0.184 0.000 0.983 128 T CB 2.401 71.370 68.868 0.170 0.000 0.968 128 T HN 0.214 nan 8.240 nan 0.000 0.446 129 V N 2.079 122.119 119.914 0.210 0.000 2.656 129 V HA 0.853 4.972 4.120 -0.000 0.000 0.307 129 V C 0.048 176.277 176.094 0.225 0.000 1.051 129 V CA -0.682 61.734 62.300 0.193 0.000 0.893 129 V CB 1.945 33.888 31.823 0.199 0.000 0.999 129 V HN 0.949 nan 8.190 nan 0.000 0.426 130 T N 1.796 116.482 114.554 0.219 0.000 2.868 130 T HA 0.892 5.242 4.350 -0.000 0.000 0.306 130 T C -0.430 174.435 174.700 0.274 0.000 1.224 130 T CA 0.270 62.527 62.100 0.262 0.000 1.012 130 T CB 1.964 70.990 68.868 0.263 0.000 1.221 130 T HN 1.506 nan 8.240 nan 0.000 0.499 131 G N 1.338 110.329 108.800 0.318 0.000 2.328 131 G HA2 0.395 4.354 3.960 -0.000 0.000 0.295 131 G HA3 0.395 4.354 3.960 -0.000 0.000 0.295 131 G C -2.084 173.034 174.900 0.363 0.000 1.413 131 G CA -0.687 44.594 45.100 0.300 0.000 0.817 131 G HN 0.922 nan 8.290 nan 0.000 0.546 132 H N 0.390 119.570 119.070 0.185 0.000 2.495 132 H HA 0.666 5.222 4.556 -0.000 0.000 0.348 132 H C 0.790 176.205 175.328 0.145 0.000 1.113 132 H CA 0.649 56.786 56.048 0.148 0.000 1.195 132 H CB 1.851 31.691 29.762 0.129 0.000 1.521 132 H HN 1.077 nan 8.280 nan 0.000 0.509 133 S N 2.657 118.148 115.700 -0.348 0.000 4.114 133 S HA -0.330 4.139 4.470 -0.000 0.000 0.618 133 S C 1.698 176.223 174.600 -0.125 0.000 1.937 133 S CA 1.401 59.502 58.200 -0.165 0.000 4.228 133 S CB -1.372 61.774 63.200 -0.090 0.000 0.216 133 S HN 0.751 nan 8.310 nan 0.000 0.528 134 L N 1.795 122.964 121.223 -0.090 0.000 2.081 134 L HA 0.003 4.343 4.340 -0.000 0.000 0.212 134 L C 2.310 179.009 176.870 -0.285 0.000 1.080 134 L CA 2.533 57.194 54.840 -0.298 0.000 0.754 134 L CB -1.044 41.009 42.059 -0.011 0.000 0.893 134 L HN 0.710 nan 8.230 nan 0.000 0.433 135 G N -1.114 107.644 108.800 -0.069 0.000 2.432 135 G HA2 -0.229 3.730 3.960 -0.000 0.000 0.219 135 G HA3 -0.229 3.730 3.960 -0.000 0.000 0.219 135 G C 1.588 176.510 174.900 0.037 0.000 1.135 135 G CA 0.658 45.782 45.100 0.040 0.000 0.767 135 G HN 0.610 nan 8.290 nan 0.000 0.550 136 A N 0.735 123.546 122.820 -0.015 0.000 1.898 136 A HA 0.069 4.388 4.320 -0.000 0.000 0.216 136 A C 2.688 180.200 177.584 -0.120 0.000 1.181 136 A CA 2.119 54.148 52.037 -0.013 0.000 0.620 136 A CB -0.528 18.467 19.000 -0.009 0.000 0.819 136 A HN 0.286 nan 8.150 nan 0.000 0.442 137 S N -0.407 115.117 115.700 -0.293 0.000 2.383 137 S HA -0.101 4.369 4.470 -0.000 0.000 0.227 137 S C 2.028 176.435 174.600 -0.322 0.000 1.026 137 S CA 1.412 59.398 58.200 -0.357 0.000 0.981 137 S CB -0.300 62.443 63.200 -0.762 0.000 0.818 137 S HN 0.454 nan 8.310 nan 0.000 0.472 138 M N 1.428 120.793 119.600 -0.391 0.000 2.108 138 M HA -0.081 4.399 4.480 -0.000 0.000 0.261 138 M C 2.463 178.504 176.300 -0.432 0.000 1.066 138 M CA 1.488 56.480 55.300 -0.514 0.000 1.107 138 M CB -1.623 30.453 32.600 -0.873 0.000 1.356 138 M HN 0.384 nan 8.290 nan 0.000 0.406 139 A N 0.098 122.838 122.820 -0.134 0.000 1.902 139 A HA 0.019 4.339 4.320 -0.000 0.000 0.217 139 A C 2.448 179.994 177.584 -0.064 0.000 1.181 139 A CA 2.066 54.165 52.037 0.102 0.000 0.623 139 A CB -0.880 18.230 19.000 0.183 0.000 0.818 139 A HN 0.481 nan 8.150 nan 0.000 0.443 140 A N -0.619 122.110 122.820 -0.151 0.000 1.877 140 A HA -0.010 4.310 4.320 -0.000 0.000 0.216 140 A C 2.029 179.524 177.584 -0.148 0.000 1.186 140 A CA 1.721 53.628 52.037 -0.217 0.000 0.620 140 A CB -0.551 18.375 19.000 -0.123 0.000 0.822 140 A HN 0.395 nan 8.150 nan 0.000 0.443 141 L N -0.445 120.651 121.223 -0.211 0.000 2.056 141 L HA -0.101 4.239 4.340 -0.000 0.000 0.207 141 L C 2.728 179.284 176.870 -0.522 0.000 1.078 141 L CA 2.260 56.862 54.840 -0.396 0.000 0.749 141 L CB -1.094 40.645 42.059 -0.534 0.000 0.901 141 L HN 0.344 nan 8.230 nan 0.000 0.433 142 T N -0.571 113.713 114.554 -0.449 0.000 2.708 142 T HA -0.195 4.155 4.350 -0.000 0.000 0.266 142 T C 1.955 176.652 174.700 -0.005 0.000 1.037 142 T CA 1.429 63.374 62.100 -0.257 0.000 1.146 142 T CB -0.355 68.644 68.868 0.219 0.000 0.865 142 T HN 0.415 nan 8.240 nan 0.000 0.435 143 A N 1.251 124.092 122.820 0.035 0.000 1.930 143 A HA 0.229 4.549 4.320 -0.000 0.000 0.217 143 A C 2.621 180.372 177.584 0.279 0.000 1.175 143 A CA 1.707 53.837 52.037 0.155 0.000 0.627 143 A CB -1.023 17.978 19.000 0.002 0.000 0.815 143 A HN 0.495 nan 8.150 nan 0.000 0.443 144 A N -0.932 122.003 122.820 0.192 0.000 1.883 144 A HA -0.254 4.066 4.320 -0.000 0.000 0.217 144 A C 2.218 180.013 177.584 0.352 0.000 1.186 144 A CA 1.891 54.150 52.037 0.369 0.000 0.624 144 A CB -0.581 18.673 19.000 0.424 0.000 0.822 144 A HN 0.509 nan 8.150 nan 0.000 0.444 145 Q N -0.119 119.814 119.800 0.222 0.000 2.084 145 Q HA -0.128 4.212 4.340 -0.000 0.000 0.202 145 Q C 2.102 178.257 176.000 0.259 0.000 0.978 145 Q CA 1.706 57.633 55.803 0.207 0.000 0.844 145 Q CB -0.329 28.515 28.738 0.177 0.000 0.898 145 Q HN 0.721 nan 8.270 nan 0.000 0.426 146 L N 0.795 122.195 121.223 0.295 0.000 2.093 146 L HA -0.154 4.185 4.340 -0.000 0.000 0.208 146 L C 2.624 179.691 176.870 0.329 0.000 1.085 146 L CA 1.359 56.429 54.840 0.385 0.000 0.755 146 L CB -0.663 41.619 42.059 0.371 0.000 0.904 146 L HN 0.243 nan 8.230 nan 0.000 0.435 147 S N 0.241 116.102 115.700 0.269 0.000 2.442 147 S HA -0.135 4.335 4.470 -0.000 0.000 0.236 147 S C 2.042 176.716 174.600 0.123 0.000 1.007 147 S CA 0.813 59.096 58.200 0.138 0.000 0.965 147 S CB -0.302 62.933 63.200 0.058 0.000 0.773 147 S HN 0.352 nan 8.310 nan 0.000 0.504 148 A N 1.426 124.352 122.820 0.178 0.000 2.119 148 A HA 0.123 4.443 4.320 -0.000 0.000 0.217 148 A C 2.218 179.823 177.584 0.036 0.000 1.153 148 A CA 1.447 53.562 52.037 0.132 0.000 0.692 148 A CB -0.671 18.418 19.000 0.149 0.000 0.799 148 A HN 0.799 nan 8.150 nan 0.000 0.458 149 T N -5.754 108.794 114.554 -0.010 0.000 3.016 149 T HA 0.451 4.801 4.350 -0.000 0.000 0.271 149 T C -0.092 174.382 174.700 -0.376 0.000 0.968 149 T CA -0.268 61.698 62.100 -0.224 0.000 0.891 149 T CB -0.103 68.532 68.868 -0.389 0.000 1.149 149 T HN 0.179 nan 8.240 nan 0.000 0.524 150 Y N 0.976 121.312 120.300 0.060 0.000 2.581 150 Y HA 0.635 5.185 4.550 -0.000 0.000 0.345 150 Y C -0.677 175.238 175.900 0.026 0.000 1.036 150 Y CA -1.626 56.506 58.100 0.054 0.000 1.042 150 Y CB 1.323 39.830 38.460 0.078 0.000 1.289 150 Y HN -0.042 nan 8.280 nan 0.000 0.471 151 D N 1.199 121.732 120.400 0.222 0.000 2.253 151 D HA 0.180 4.820 4.640 -0.000 0.000 0.249 151 D C -0.363 175.998 176.300 0.100 0.000 1.049 151 D CA -0.036 54.030 54.000 0.109 0.000 0.929 151 D CB 0.618 41.473 40.800 0.092 0.000 1.176 151 D HN 0.550 nan 8.370 nan 0.000 0.437 152 N N -0.113 118.613 118.700 0.043 0.000 2.746 152 N HA -0.137 4.603 4.740 -0.000 0.000 0.250 152 N C -1.059 174.495 175.510 0.072 0.000 1.055 152 N CA 0.250 53.329 53.050 0.049 0.000 0.699 152 N CB -1.093 37.434 38.487 0.067 0.000 0.919 152 N HN 0.123 nan 8.380 nan 0.000 0.548 153 V N 1.051 120.990 119.914 0.041 0.000 2.465 153 V HA 0.396 4.516 4.120 -0.000 0.000 0.279 153 V C 0.920 177.146 176.094 0.220 0.000 1.045 153 V CA -0.241 62.132 62.300 0.122 0.000 0.938 153 V CB 1.849 33.746 31.823 0.124 0.000 0.986 153 V HN 0.139 nan 8.190 nan 0.000 0.467 154 R N 3.566 124.247 120.500 0.303 0.000 2.750 154 R HA 0.742 5.081 4.340 -0.000 0.000 0.281 154 R C -1.647 174.811 176.300 0.264 0.000 0.972 154 R CA -0.967 55.330 56.100 0.328 0.000 0.912 154 R CB 2.346 32.840 30.300 0.323 0.000 1.187 154 R HN 0.497 nan 8.270 nan 0.000 0.464 155 L N 2.635 123.898 121.223 0.067 0.000 2.406 155 L HA 0.449 4.789 4.340 -0.000 0.000 0.272 155 L C -1.882 174.950 176.870 -0.064 0.000 0.980 155 L CA -0.586 54.200 54.840 -0.090 0.000 0.831 155 L CB 1.339 43.027 42.059 -0.618 0.000 1.253 155 L HN 0.503 nan 8.230 nan 0.000 0.406 156 Y N 3.010 123.375 120.300 0.108 0.000 2.338 156 Y HA 0.656 5.206 4.550 -0.001 0.000 0.328 156 Y C 0.460 176.286 175.900 -0.123 0.000 0.965 156 Y CA -0.566 57.566 58.100 0.053 0.000 1.208 156 Y CB 1.980 40.486 38.460 0.076 0.000 1.132 156 Y HN 0.674 nan 8.280 nan 0.000 0.469 157 T N -0.357 114.086 114.554 -0.185 0.000 2.912 157 T HA 0.803 5.152 4.350 -0.000 0.000 0.288 157 T C -1.071 173.192 174.700 -0.729 0.000 1.030 157 T CA -0.791 61.166 62.100 -0.239 0.000 1.020 157 T CB 1.276 70.134 68.868 -0.018 0.000 1.056 157 T HN 0.217 nan 8.240 nan 0.000 0.480 158 F N 0.338 120.291 119.950 0.006 0.000 2.539 158 F HA 0.628 5.155 4.527 -0.001 0.000 0.328 158 F C 1.124 176.753 175.800 -0.287 0.000 1.148 158 F CA -0.494 57.366 58.000 -0.233 0.000 0.940 158 F CB 1.783 40.535 39.000 -0.414 0.000 1.194 158 F HN 1.102 nan 8.300 nan 0.000 0.438 159 G N 1.613 110.394 108.800 -0.032 0.000 2.249 159 G HA2 -0.297 3.662 3.960 -0.000 0.000 0.273 159 G HA3 -0.297 3.662 3.960 -0.000 0.000 0.273 159 G C 0.009 174.995 174.900 0.144 0.000 1.036 159 G CA 0.083 45.310 45.100 0.212 0.000 0.824 159 G HN 0.719 nan 8.290 nan 0.000 0.504 160 E N 0.682 120.930 120.200 0.081 0.000 2.344 160 E HA 0.320 4.670 4.350 -0.000 0.000 0.270 160 E C -1.730 174.964 176.600 0.156 0.000 1.021 160 E CA -1.806 54.636 56.400 0.070 0.000 0.887 160 E CB 0.927 30.671 29.700 0.074 0.000 0.997 160 E HN 0.220 nan 8.360 nan 0.000 0.429 161 P HA -0.005 nan 4.420 nan 0.000 0.271 161 P C -0.866 176.515 177.300 0.135 0.000 1.244 161 P CA 0.097 63.252 63.100 0.092 0.000 0.793 161 P CB 0.424 32.153 31.700 0.049 0.000 0.984 162 R N 0.721 121.162 120.500 -0.098 0.000 2.399 162 R HA 0.117 4.457 4.340 -0.000 0.000 0.324 162 R C 0.849 177.211 176.300 0.103 0.000 1.030 162 R CA 0.248 56.212 56.100 -0.227 0.000 0.984 162 R CB -0.316 29.775 30.300 -0.348 0.000 0.961 162 R HN 0.453 nan 8.270 nan 0.000 0.433 163 S N 1.175 116.998 115.700 0.205 0.000 2.528 163 S HA 0.112 4.582 4.470 -0.000 0.000 0.219 163 S C 0.814 175.564 174.600 0.249 0.000 0.985 163 S CA 0.576 58.926 58.200 0.251 0.000 0.914 163 S CB 0.619 63.953 63.200 0.223 0.000 0.776 163 S HN 0.893 nan 8.310 nan 0.000 0.526 164 G N 1.513 110.482 108.800 0.282 0.000 2.435 164 G HA2 0.309 4.269 3.960 -0.000 0.000 0.296 164 G HA3 0.309 4.269 3.960 -0.000 0.000 0.296 164 G C -1.534 173.304 174.900 -0.103 0.000 1.240 164 G CA -0.745 44.354 45.100 -0.001 0.000 0.872 164 G HN 0.261 nan 8.290 nan 0.000 0.480 165 N N -0.777 117.827 118.700 -0.159 0.000 2.476 165 N HA 0.324 5.064 4.740 -0.000 0.000 0.287 165 N C 1.041 176.552 175.510 0.001 0.000 1.262 165 N CA -0.292 52.664 53.050 -0.156 0.000 0.980 165 N CB 0.880 39.250 38.487 -0.195 0.000 1.163 165 N HN 0.492 nan 8.380 nan 0.000 0.592 166 Q N -0.465 119.325 119.800 -0.015 0.000 2.167 166 Q HA 0.123 4.462 4.340 -0.000 0.000 0.202 166 Q C 1.760 177.789 176.000 0.048 0.000 0.970 166 Q CA 1.945 57.758 55.803 0.016 0.000 0.855 166 Q CB -0.759 27.978 28.738 -0.001 0.000 0.911 166 Q HN 0.726 nan 8.270 nan 0.000 0.438 167 A N -0.166 122.687 122.820 0.054 0.000 1.883 167 A HA -0.185 4.135 4.320 -0.000 0.000 0.217 167 A C 1.972 179.658 177.584 0.170 0.000 1.186 167 A CA 1.562 53.654 52.037 0.093 0.000 0.624 167 A CB -1.056 17.988 19.000 0.074 0.000 0.822 167 A HN 0.566 nan 8.150 nan 0.000 0.444 168 F N 0.923 120.872 119.950 -0.000 0.000 2.146 168 F HA -0.013 4.513 4.527 -0.000 0.000 0.298 168 F C 2.509 178.358 175.800 0.082 0.000 1.096 168 F CA 0.924 58.929 58.000 0.009 0.000 1.275 168 F CB -0.591 38.344 39.000 -0.108 0.000 1.008 168 F HN 0.247 nan 8.300 nan 0.000 0.480 169 A N -0.671 122.147 122.820 -0.003 0.000 1.902 169 A HA -0.165 4.154 4.320 -0.000 0.000 0.217 169 A C 2.392 179.951 177.584 -0.043 0.000 1.181 169 A CA 2.079 54.074 52.037 -0.071 0.000 0.623 169 A CB -1.241 17.765 19.000 0.011 0.000 0.818 169 A HN 0.413 nan 8.150 nan 0.000 0.443 170 S N -1.937 113.773 115.700 0.017 0.000 2.383 170 S HA -0.109 4.361 4.470 -0.000 0.000 0.227 170 S C 1.773 176.400 174.600 0.045 0.000 1.026 170 S CA 1.197 59.412 58.200 0.026 0.000 0.981 170 S CB -0.526 62.696 63.200 0.036 0.000 0.818 170 S HN 0.683 nan 8.310 nan 0.000 0.472 171 Y N 2.287 122.568 120.300 -0.033 0.000 2.097 171 Y HA -0.191 4.359 4.550 -0.000 0.000 0.282 171 Y C 2.236 178.126 175.900 -0.016 0.000 1.152 171 Y CA 1.611 59.706 58.100 -0.009 0.000 1.136 171 Y CB -0.276 38.205 38.460 0.036 0.000 0.975 171 Y HN 0.114 nan 8.280 nan 0.000 0.498 172 M N 0.356 119.984 119.600 0.046 0.000 2.159 172 M HA -0.226 4.254 4.480 -0.000 0.000 0.263 172 M C 1.683 178.063 176.300 0.133 0.000 1.063 172 M CA 1.379 56.715 55.300 0.060 0.000 1.110 172 M CB -1.326 31.171 32.600 -0.171 0.000 1.374 172 M HN 0.370 nan 8.290 nan 0.000 0.411 173 N N 0.800 119.520 118.700 0.032 0.000 2.166 173 N HA -0.158 4.581 4.740 -0.000 0.000 0.186 173 N C 1.420 176.926 175.510 -0.007 0.000 1.019 173 N CA 1.411 54.472 53.050 0.018 0.000 0.856 173 N CB -0.483 37.988 38.487 -0.027 0.000 0.993 173 N HN 0.392 nan 8.380 nan 0.000 0.426 174 D N 0.452 120.812 120.400 -0.068 0.000 2.097 174 D HA 0.024 4.664 4.640 -0.000 0.000 0.197 174 D C 1.690 177.891 176.300 -0.165 0.000 0.984 174 D CA 1.303 55.229 54.000 -0.122 0.000 0.826 174 D CB -0.195 40.505 40.800 -0.166 0.000 0.973 174 D HN 0.179 nan 8.370 nan 0.000 0.460 175 A N -1.038 121.639 122.820 -0.238 0.000 2.015 175 A HA -0.018 4.302 4.320 -0.000 0.000 0.219 175 A C 1.405 178.720 177.584 -0.450 0.000 1.163 175 A CA 0.760 52.588 52.037 -0.348 0.000 0.646 175 A CB -0.613 18.154 19.000 -0.390 0.000 0.806 175 A HN 0.318 nan 8.150 nan 0.000 0.448 176 F N -0.510 119.376 119.950 -0.107 0.000 2.668 176 F HA 0.244 4.770 4.527 -0.001 0.000 0.301 176 F C 0.524 176.276 175.800 -0.080 0.000 1.106 176 F CA -0.060 57.899 58.000 -0.069 0.000 1.289 176 F CB -0.182 38.804 39.000 -0.023 0.000 1.006 176 F HN 0.274 nan 8.300 nan 0.000 0.535 177 Q N -0.760 119.036 119.800 -0.006 0.000 2.453 177 Q HA -0.188 4.152 4.340 -0.000 0.000 0.294 177 Q C 1.049 177.033 176.000 -0.026 0.000 1.295 177 Q CA 0.344 56.130 55.803 -0.027 0.000 0.853 177 Q CB -2.019 26.696 28.738 -0.039 0.000 1.193 177 Q HN 0.327 nan 8.270 nan 0.000 0.461 178 V N -0.145 119.757 119.914 -0.020 0.000 3.141 178 V HA -0.193 3.927 4.120 -0.000 0.000 0.265 178 V C 2.164 178.218 176.094 -0.066 0.000 1.126 178 V CA 1.927 64.190 62.300 -0.061 0.000 1.141 178 V CB -0.076 31.704 31.823 -0.073 0.000 0.743 178 V HN 0.707 nan 8.190 nan 0.000 0.492 179 S N -1.012 114.659 115.700 -0.047 0.000 2.500 179 S HA -0.034 4.436 4.470 -0.000 0.000 0.239 179 S C 0.946 175.525 174.600 -0.035 0.000 0.989 179 S CA 0.862 59.037 58.200 -0.042 0.000 0.951 179 S CB -0.081 63.099 63.200 -0.033 0.000 0.759 179 S HN 0.493 nan 8.310 nan 0.000 0.523 180 S N 0.549 116.230 115.700 -0.032 0.000 2.548 180 S HA 0.571 5.041 4.470 -0.000 0.000 0.276 180 S C -2.703 171.890 174.600 -0.012 0.000 1.129 180 S CA -1.433 56.756 58.200 -0.018 0.000 0.931 180 S CB 1.703 64.901 63.200 -0.004 0.000 1.068 180 S HN -0.075 nan 8.310 nan 0.000 0.480 181 P HA -0.021 nan 4.420 nan 0.000 0.221 181 P C 0.601 177.960 177.300 0.099 0.000 1.145 181 P CA 0.987 64.123 63.100 0.059 0.000 0.795 181 P CB 0.125 31.869 31.700 0.074 0.000 0.775 182 E N -1.322 118.919 120.200 0.067 0.000 2.358 182 E HA -0.056 4.294 4.350 -0.000 0.000 0.195 182 E C 1.325 177.963 176.600 0.065 0.000 1.010 182 E CA 1.462 57.907 56.400 0.075 0.000 0.856 182 E CB -0.230 29.502 29.700 0.052 0.000 0.795 182 E HN 0.404 nan 8.360 nan 0.000 0.504 183 T N -3.004 111.571 114.554 0.035 0.000 2.975 183 T HA 0.038 4.388 4.350 -0.000 0.000 0.257 183 T C 1.007 175.702 174.700 -0.008 0.000 1.003 183 T CA -0.258 61.855 62.100 0.020 0.000 0.932 183 T CB 0.385 69.254 68.868 0.002 0.000 1.087 183 T HN -0.143 nan 8.240 nan 0.000 0.512 184 T N 2.339 116.859 114.554 -0.056 0.000 2.946 184 T HA 0.076 4.425 4.350 -0.000 0.000 0.311 184 T C 0.681 175.207 174.700 -0.290 0.000 1.063 184 T CA 0.045 62.038 62.100 -0.179 0.000 1.139 184 T CB 0.513 69.214 68.868 -0.280 0.000 0.994 184 T HN 0.190 nan 8.240 nan 0.000 0.547 185 Q N 2.773 122.475 119.800 -0.164 0.000 2.217 185 Q HA 0.109 4.449 4.340 -0.000 0.000 0.217 185 Q C -0.876 175.090 176.000 -0.057 0.000 0.844 185 Q CA 0.016 55.805 55.803 -0.023 0.000 0.957 185 Q CB 0.608 29.452 28.738 0.178 0.000 1.127 185 Q HN 0.738 nan 8.270 nan 0.000 0.503 186 Y N 0.627 120.632 120.300 -0.491 0.000 2.376 186 Y HA 0.394 4.943 4.550 -0.000 0.000 0.326 186 Y C -1.565 173.986 175.900 -0.581 0.000 0.970 186 Y CA -2.454 55.357 58.100 -0.481 0.000 1.248 186 Y CB -0.034 38.172 38.460 -0.424 0.000 1.117 186 Y HN -0.179 nan 8.280 nan 0.000 0.476 187 F N 5.878 125.853 119.950 0.041 0.000 2.308 187 F HA 0.469 4.996 4.527 -0.000 0.000 0.370 187 F C 0.543 176.354 175.800 0.018 0.000 1.100 187 F CA -0.623 57.367 58.000 -0.016 0.000 1.108 187 F CB 1.013 39.809 39.000 -0.341 0.000 1.293 187 F HN 0.343 nan 8.300 nan 0.000 0.478 188 R N 3.611 124.176 120.500 0.108 0.000 2.280 188 R HA 0.523 4.863 4.340 -0.000 0.000 0.326 188 R C -1.373 174.979 176.300 0.088 0.000 1.080 188 R CA -0.318 55.772 56.100 -0.017 0.000 1.002 188 R CB 0.475 30.600 30.300 -0.292 0.000 1.136 188 R HN 0.482 nan 8.270 nan 0.000 0.509 189 V N 4.387 124.322 119.914 0.036 0.000 2.461 189 V HA 0.287 4.406 4.120 -0.000 0.000 0.275 189 V C 0.592 176.898 176.094 0.354 0.000 1.047 189 V CA -0.344 62.092 62.300 0.226 0.000 0.955 189 V CB 1.256 33.172 31.823 0.156 0.000 0.988 189 V HN 0.884 nan 8.190 nan 0.000 0.471 190 T N 0.883 115.726 114.554 0.481 0.000 2.926 190 T HA 0.577 4.927 4.350 -0.000 0.000 0.289 190 T C -0.839 174.181 174.700 0.535 0.000 1.054 190 T CA -0.710 61.726 62.100 0.560 0.000 1.015 190 T CB 2.081 71.167 68.868 0.363 0.000 1.167 190 T HN 0.798 nan 8.240 nan 0.000 0.526 191 H N 0.254 119.449 119.070 0.209 0.000 2.934 191 H HA 0.429 4.985 4.556 -0.001 0.000 0.340 191 H C 0.565 175.935 175.328 0.070 0.000 1.008 191 H CA 0.178 56.133 56.048 -0.154 0.000 1.317 191 H CB 1.885 31.089 29.762 -0.931 0.000 1.670 191 H HN 1.032 nan 8.280 nan 0.000 0.516 192 S N 3.711 119.284 115.700 -0.212 0.000 4.108 192 S HA -0.369 4.101 4.470 -0.000 0.000 0.550 192 S C 0.910 175.607 174.600 0.163 0.000 1.916 192 S CA 2.085 60.196 58.200 -0.148 0.000 4.207 192 S CB -1.103 61.718 63.200 -0.631 0.000 0.522 192 S HN 0.992 nan 8.310 nan 0.000 0.534 193 N N 1.962 120.665 118.700 0.004 0.000 2.451 193 N HA 0.222 4.962 4.740 -0.000 0.000 0.264 193 N C -0.631 174.909 175.510 0.050 0.000 1.167 193 N CA 0.214 53.297 53.050 0.056 0.000 0.898 193 N CB -0.450 38.057 38.487 0.034 0.000 1.176 193 N HN 0.557 nan 8.380 nan 0.000 0.507 194 D N 0.360 120.810 120.400 0.083 0.000 2.531 194 D HA 0.019 4.659 4.640 -0.000 0.000 0.239 194 D C 1.237 177.606 176.300 0.116 0.000 1.144 194 D CA 0.402 54.503 54.000 0.168 0.000 0.869 194 D CB 0.850 41.845 40.800 0.325 0.000 1.160 194 D HN 0.453 nan 8.370 nan 0.000 0.484 195 G N 3.945 112.786 108.800 0.069 0.000 2.551 195 G HA2 -0.123 3.837 3.960 -0.000 0.000 0.216 195 G HA3 -0.123 3.837 3.960 -0.000 0.000 0.216 195 G C 1.592 176.488 174.900 -0.006 0.000 1.137 195 G CA -0.039 45.075 45.100 0.023 0.000 0.798 195 G HN 0.558 nan 8.290 nan 0.000 0.536 196 I N 1.762 122.294 120.570 -0.065 0.000 2.226 196 I HA -0.048 4.122 4.170 -0.000 0.000 0.245 196 I C -0.421 175.717 176.117 0.035 0.000 1.100 196 I CA 0.564 61.803 61.300 -0.101 0.000 1.374 196 I CB -1.838 35.950 38.000 -0.353 0.000 1.057 196 I HN 0.063 nan 8.210 nan 0.000 0.413 197 P HA -0.072 nan 4.420 nan 0.000 0.228 197 P C 0.888 178.322 177.300 0.223 0.000 1.151 197 P CA 1.049 64.277 63.100 0.215 0.000 0.770 197 P CB -0.108 31.673 31.700 0.134 0.000 0.786 198 N N -1.054 117.692 118.700 0.077 0.000 2.336 198 N HA 0.099 4.838 4.740 -0.000 0.000 0.189 198 N C 0.237 175.717 175.510 -0.050 0.000 1.113 198 N CA 0.419 53.480 53.050 0.018 0.000 0.858 198 N CB 0.363 38.853 38.487 0.006 0.000 0.970 198 N HN 0.255 nan 8.380 nan 0.000 0.471 199 L N 0.836 122.009 121.223 -0.083 0.000 2.354 199 L HA 0.496 4.836 4.340 -0.000 0.000 0.269 199 L C -2.417 174.227 176.870 -0.378 0.000 1.005 199 L CA -2.115 52.611 54.840 -0.191 0.000 0.819 199 L CB 2.457 44.472 42.059 -0.073 0.000 1.311 199 L HN -0.291 nan 8.230 nan 0.000 0.423 200 P HA 0.101 nan 4.420 nan 0.000 0.270 200 P C -2.550 174.489 177.300 -0.435 0.000 1.223 200 P CA -0.996 61.528 63.100 -0.960 0.000 0.785 200 P CB -0.300 30.366 31.700 -1.723 0.000 0.923 201 P HA -0.034 nan 4.420 nan 0.000 0.267 201 P C 0.466 177.740 177.300 -0.044 0.000 1.200 201 P CA 0.363 63.411 63.100 -0.086 0.000 0.772 201 P CB 0.237 31.926 31.700 -0.018 0.000 0.855 202 A N 3.880 126.685 122.820 -0.026 0.000 1.940 202 A HA -0.215 4.105 4.320 -0.000 0.000 0.219 202 A C 1.742 179.346 177.584 0.034 0.000 1.176 202 A CA 1.593 53.635 52.037 0.008 0.000 0.631 202 A CB -1.031 17.962 19.000 -0.011 0.000 0.814 202 A HN 0.685 nan 8.150 nan 0.000 0.446 203 E N 0.217 120.430 120.200 0.022 0.000 2.409 203 E HA -0.196 4.154 4.350 -0.000 0.000 0.198 203 E C 1.163 177.789 176.600 0.044 0.000 1.024 203 E CA 0.988 57.403 56.400 0.024 0.000 0.861 203 E CB -0.462 29.246 29.700 0.014 0.000 0.788 203 E HN 0.792 nan 8.360 nan 0.000 0.521 204 Q N 0.250 120.100 119.800 0.084 0.000 2.415 204 Q HA 0.140 4.480 4.340 -0.000 0.000 0.206 204 Q C 0.433 176.510 176.000 0.130 0.000 0.946 204 Q CA 0.393 56.274 55.803 0.131 0.000 0.951 204 Q CB 0.347 29.196 28.738 0.185 0.000 1.026 204 Q HN 0.553 nan 8.270 nan 0.000 0.510 205 G N 0.120 108.957 108.800 0.062 0.000 2.130 205 G HA2 -0.266 3.693 3.960 -0.000 0.000 0.216 205 G HA3 -0.266 3.693 3.960 -0.000 0.000 0.216 205 G C -0.610 174.184 174.900 -0.177 0.000 0.999 205 G CA -0.434 44.630 45.100 -0.061 0.000 0.686 205 G HN 0.277 nan 8.290 nan 0.000 0.515 206 Y N 0.146 120.399 120.300 -0.078 0.000 2.457 206 Y HA 0.738 5.287 4.550 -0.000 0.000 0.333 206 Y C 0.527 176.360 175.900 -0.112 0.000 1.119 206 Y CA 0.104 58.144 58.100 -0.101 0.000 1.143 206 Y CB 2.281 40.649 38.460 -0.153 0.000 1.230 206 Y HN 0.689 nan 8.280 nan 0.000 0.469 207 A N 1.428 124.269 122.820 0.036 0.000 2.594 207 A HA 0.596 4.916 4.320 -0.000 0.000 0.295 207 A C -1.760 175.798 177.584 -0.043 0.000 1.071 207 A CA -0.795 51.228 52.037 -0.023 0.000 0.685 207 A CB 1.144 20.148 19.000 0.008 0.000 1.285 207 A HN 0.760 nan 8.150 nan 0.000 0.405 208 H N 0.088 119.173 119.070 0.025 0.000 2.472 208 H HA 0.614 5.169 4.556 -0.000 0.000 0.335 208 H C 0.705 175.998 175.328 -0.058 0.000 1.136 208 H CA 0.645 56.689 56.048 -0.007 0.000 1.264 208 H CB 1.848 31.579 29.762 -0.053 0.000 1.486 208 H HN 0.950 nan 8.280 nan 0.000 0.517 209 G N -0.491 108.346 108.800 0.061 0.000 2.887 209 G HA2 0.529 4.489 3.960 -0.000 0.000 0.277 209 G HA3 0.529 4.489 3.960 -0.000 0.000 0.277 209 G C -0.147 174.461 174.900 -0.487 0.000 1.346 209 G CA -0.269 44.766 45.100 -0.108 0.000 1.058 209 G HN 0.853 nan 8.290 nan 0.000 0.535 210 G N -2.621 105.773 108.800 -0.677 0.000 2.781 210 G HA2 0.157 4.117 3.960 -0.000 0.000 0.683 210 G HA3 0.157 4.117 3.960 -0.000 0.000 0.683 210 G C -0.511 174.051 174.900 -0.563 0.000 1.390 210 G CA -0.326 44.101 45.100 -1.122 0.000 0.850 210 G HN 1.360 nan 8.290 nan 0.000 0.557 211 V N 1.109 120.754 119.914 -0.447 0.000 2.461 211 V HA 0.430 4.550 4.120 -0.000 0.000 0.275 211 V C 0.903 176.806 176.094 -0.319 0.000 1.047 211 V CA 0.267 62.370 62.300 -0.330 0.000 0.955 211 V CB 1.447 33.116 31.823 -0.257 0.000 0.988 211 V HN 0.847 nan 8.190 nan 0.000 0.471 212 E N 3.962 123.965 120.200 -0.329 0.000 2.259 212 E HA 0.282 4.632 4.350 -0.000 0.000 0.281 212 E C -1.652 174.788 176.600 -0.267 0.000 1.027 212 E CA -0.491 55.790 56.400 -0.199 0.000 0.838 212 E CB 0.699 30.294 29.700 -0.176 0.000 1.066 212 E HN 0.631 nan 8.360 nan 0.000 0.401 213 Y N 4.096 124.501 120.300 0.175 0.000 2.464 213 Y HA 0.214 4.763 4.550 -0.001 0.000 0.326 213 Y C -0.847 175.298 175.900 0.408 0.000 0.969 213 Y CA -0.826 57.457 58.100 0.304 0.000 1.270 213 Y CB 0.688 39.344 38.460 0.326 0.000 1.103 213 Y HN 0.546 nan 8.280 nan 0.000 0.491 214 W N 4.744 126.221 121.300 0.294 0.000 2.311 214 W HA 0.488 5.147 4.660 -0.000 0.000 0.317 214 W C -0.240 176.499 176.519 0.366 0.000 1.065 214 W CA -1.206 56.296 57.345 0.262 0.000 1.364 214 W CB 1.311 30.858 29.460 0.145 0.000 1.233 214 W HN 0.331 nan 8.180 nan 0.000 0.409 215 S N 5.610 121.422 115.700 0.188 0.000 2.448 215 S HA 0.503 4.973 4.470 -0.000 0.000 0.279 215 S C -0.655 173.829 174.600 -0.193 0.000 1.195 215 S CA -0.456 57.782 58.200 0.063 0.000 1.051 215 S CB 0.007 63.176 63.200 -0.050 0.000 0.948 215 S HN 0.265 nan 8.310 nan 0.000 0.493 216 V N 5.164 124.939 119.914 -0.231 0.000 2.612 216 V HA 0.400 4.519 4.120 -0.000 0.000 0.301 216 V C 0.006 176.084 176.094 -0.026 0.000 1.046 216 V CA -0.966 61.146 62.300 -0.313 0.000 0.946 216 V CB 1.808 33.376 31.823 -0.426 0.000 1.003 216 V HN 0.783 nan 8.190 nan 0.000 0.459 217 D N 3.832 124.228 120.400 -0.006 0.000 2.264 217 D HA 0.352 4.991 4.640 -0.000 0.000 0.249 217 D C -2.267 174.037 176.300 0.005 0.000 1.070 217 D CA -1.006 53.035 54.000 0.068 0.000 0.912 217 D CB 1.032 41.886 40.800 0.089 0.000 1.193 217 D HN 0.356 nan 8.370 nan 0.000 0.427 218 P HA 0.064 nan 4.420 nan 0.000 0.271 218 P C -0.541 176.718 177.300 -0.069 0.000 1.216 218 P CA -0.296 62.763 63.100 -0.069 0.000 0.771 218 P CB -0.066 31.552 31.700 -0.135 0.000 0.864 219 Y N 0.826 121.163 120.300 0.062 0.000 2.497 219 Y HA 0.473 5.023 4.550 -0.000 0.000 0.334 219 Y C 0.477 176.457 175.900 0.134 0.000 1.199 219 Y CA -0.591 57.589 58.100 0.132 0.000 1.425 219 Y CB 0.200 38.772 38.460 0.186 0.000 1.291 219 Y HN 0.611 nan 8.280 nan 0.000 0.562 220 S N 1.025 116.865 115.700 0.234 0.000 2.645 220 S HA 0.569 5.039 4.470 -0.000 0.000 0.268 220 S C 0.239 174.621 174.600 -0.364 0.000 1.110 220 S CA -0.693 57.397 58.200 -0.184 0.000 0.823 220 S CB 0.616 63.689 63.200 -0.213 0.000 1.091 220 S HN 1.335 nan 8.310 nan 0.000 0.466 221 A N 1.265 123.584 122.820 -0.835 0.000 1.908 221 A HA -0.118 4.201 4.320 -0.000 0.000 0.218 221 A C 2.233 179.708 177.584 -0.181 0.000 1.181 221 A CA 1.992 53.780 52.037 -0.415 0.000 0.627 221 A CB -1.067 17.712 19.000 -0.369 0.000 0.818 221 A HN 0.972 nan 8.150 nan 0.000 0.445 222 Q N -0.978 118.699 119.800 -0.204 0.000 2.369 222 Q HA -0.056 4.284 4.340 -0.000 0.000 0.206 222 Q C 0.419 176.286 176.000 -0.222 0.000 0.963 222 Q CA 1.453 57.149 55.803 -0.178 0.000 0.894 222 Q CB -0.458 28.193 28.738 -0.146 0.000 0.965 222 Q HN 0.530 nan 8.270 nan 0.000 0.475 223 N N 0.566 119.164 118.700 -0.170 0.000 2.328 223 N HA 0.132 4.872 4.740 -0.000 0.000 0.247 223 N C -1.216 174.246 175.510 -0.079 0.000 1.165 223 N CA 0.022 52.981 53.050 -0.150 0.000 0.873 223 N CB 0.758 39.224 38.487 -0.035 0.000 1.125 223 N HN 0.052 nan 8.380 nan 0.000 0.513 224 T N 0.236 114.732 114.554 -0.097 0.000 2.823 224 T HA 0.467 4.817 4.350 -0.000 0.000 0.279 224 T C -0.669 174.016 174.700 -0.025 0.000 0.998 224 T CA -0.274 61.906 62.100 0.134 0.000 0.994 224 T CB 0.903 69.978 68.868 0.344 0.000 0.960 224 T HN -0.102 nan 8.240 nan 0.000 0.448 225 F N 1.272 121.357 119.950 0.225 0.000 2.480 225 F HA 0.591 5.118 4.527 -0.001 0.000 0.329 225 F C -0.013 175.891 175.800 0.172 0.000 1.091 225 F CA -1.160 56.974 58.000 0.222 0.000 0.972 225 F CB 1.499 40.700 39.000 0.335 0.000 1.150 225 F HN 0.169 nan 8.300 nan 0.000 0.467 226 V N 2.399 122.441 119.914 0.215 0.000 2.347 226 V HA 0.349 4.469 4.120 -0.000 0.000 0.280 226 V C -0.720 175.348 176.094 -0.043 0.000 1.021 226 V CA -0.687 61.568 62.300 -0.075 0.000 0.847 226 V CB 0.935 32.722 31.823 -0.060 0.000 0.990 226 V HN 0.849 nan 8.190 nan 0.000 0.444 227 c N 4.307 122.822 118.600 -0.141 0.000 2.340 227 c HA 0.847 5.416 4.570 -0.000 0.000 0.323 227 c C 0.564 174.561 174.090 -0.155 0.000 1.260 227 c CA -0.605 55.665 56.329 -0.098 0.000 1.464 227 c CB 0.740 43.194 42.510 -0.092 0.000 2.156 227 c HN 0.976 nan 8.230 nan 0.000 0.476 228 T N -0.148 114.338 114.554 -0.113 0.000 2.883 228 T HA 0.921 5.271 4.350 -0.000 0.000 0.296 228 T C 0.087 174.737 174.700 -0.083 0.000 1.117 228 T CA 0.381 62.414 62.100 -0.111 0.000 1.006 228 T CB 1.500 70.312 68.868 -0.093 0.000 1.191 228 T HN 2.243 nan 8.240 nan 0.000 0.508 229 G N 0.956 109.710 108.800 -0.077 0.000 2.725 229 G HA2 -0.116 3.844 3.960 -0.000 0.000 0.220 229 G HA3 -0.116 3.844 3.960 -0.000 0.000 0.220 229 G C -0.314 174.551 174.900 -0.058 0.000 1.357 229 G CA 0.153 45.217 45.100 -0.059 0.000 0.866 229 G HN 0.796 nan 8.290 nan 0.000 0.548 230 D N 1.061 121.434 120.400 -0.046 0.000 2.349 230 D HA 0.115 4.755 4.640 -0.000 0.000 0.214 230 D C 1.254 177.527 176.300 -0.045 0.000 1.063 230 D CA 0.877 54.852 54.000 -0.041 0.000 0.847 230 D CB 0.124 40.905 40.800 -0.032 0.000 0.933 230 D HN 0.697 nan 8.370 nan 0.000 0.513 231 E N 1.001 121.170 120.200 -0.052 0.000 2.390 231 E HA 0.091 4.441 4.350 -0.000 0.000 0.261 231 E C 0.156 176.711 176.600 -0.075 0.000 1.076 231 E CA -0.408 55.958 56.400 -0.057 0.000 0.905 231 E CB 1.528 31.194 29.700 -0.057 0.000 0.984 231 E HN -0.234 nan 8.360 nan 0.000 0.427 232 V N 3.328 123.196 119.914 -0.076 0.000 2.470 232 V HA 0.068 4.188 4.120 -0.000 0.000 0.276 232 V C 0.581 176.592 176.094 -0.138 0.000 1.040 232 V CA 0.440 62.681 62.300 -0.098 0.000 1.008 232 V CB -0.304 31.472 31.823 -0.078 0.000 0.990 232 V HN 0.774 nan 8.190 nan 0.000 0.477 233 Q N 3.403 123.081 119.800 -0.203 0.000 2.782 233 Q HA 0.472 4.811 4.340 -0.000 0.000 0.308 233 Q C 0.016 175.712 176.000 -0.507 0.000 0.883 233 Q CA -0.602 55.028 55.803 -0.288 0.000 0.755 233 Q CB 1.180 29.788 28.738 -0.216 0.000 1.454 233 Q HN 0.533 nan 8.270 nan 0.000 0.452 234 c N -0.969 117.144 118.600 -0.812 0.000 0.168 234 c HA -0.360 4.209 4.570 -0.000 0.000 0.017 234 c C 2.352 175.401 174.090 -1.734 0.000 0.171 234 c CA 0.816 56.148 56.329 -1.661 0.000 0.499 234 c CB -1.867 40.099 42.510 -0.907 0.000 3.212 234 c HN 1.158 nan 8.230 nan 0.000 1.118 235 C N 1.308 119.740 119.300 -1.446 0.000 2.413 235 C HA -0.091 4.368 4.460 -0.000 0.000 0.276 235 C C 2.396 177.187 174.990 -0.332 0.000 1.248 235 C CA 2.380 61.018 59.018 -0.633 0.000 1.742 235 C CB -1.914 25.715 27.740 -0.184 0.000 2.017 235 C HN 0.834 nan 8.230 nan 0.000 0.481 236 E N 0.813 120.834 120.200 -0.298 0.000 2.204 236 E HA 0.013 4.362 4.350 -0.000 0.000 0.194 236 E C 2.225 178.730 176.600 -0.158 0.000 0.989 236 E CA 1.264 57.574 56.400 -0.150 0.000 0.824 236 E CB -0.341 29.303 29.700 -0.094 0.000 0.756 236 E HN 0.742 nan 8.360 nan 0.000 0.477 237 A N 0.653 123.327 122.820 -0.244 0.000 2.066 237 A HA -0.138 4.182 4.320 -0.000 0.000 0.218 237 A C 1.707 179.212 177.584 -0.132 0.000 1.157 237 A CA 0.788 52.713 52.037 -0.188 0.000 0.670 237 A CB -0.107 18.749 19.000 -0.240 0.000 0.804 237 A HN 0.061 nan 8.150 nan 0.000 0.453 238 Q N -1.017 118.707 119.800 -0.127 0.000 2.378 238 Q HA 0.065 4.405 4.340 -0.000 0.000 0.205 238 Q C 1.317 177.305 176.000 -0.022 0.000 0.954 238 Q CA 0.775 56.553 55.803 -0.041 0.000 0.901 238 Q CB -0.597 28.154 28.738 0.022 0.000 0.981 238 Q HN 0.946 nan 8.270 nan 0.000 0.483 239 G N 1.162 109.944 108.800 -0.031 0.000 2.249 239 G HA2 -0.248 3.711 3.960 -0.000 0.000 0.273 239 G HA3 -0.248 3.711 3.960 -0.000 0.000 0.273 239 G C 0.508 175.409 174.900 0.001 0.000 1.036 239 G CA 0.145 45.236 45.100 -0.015 0.000 0.824 239 G HN 0.556 nan 8.290 nan 0.000 0.504 240 G N -0.982 107.824 108.800 0.009 0.000 2.554 240 G HA2 0.443 4.403 3.960 -0.000 0.000 0.238 240 G HA3 0.443 4.403 3.960 -0.000 0.000 0.238 240 G C 0.107 175.017 174.900 0.018 0.000 1.259 240 G CA -0.166 44.946 45.100 0.020 0.000 0.843 240 G HN 0.382 nan 8.290 nan 0.000 0.582 241 Q N 1.110 120.923 119.800 0.021 0.000 2.425 241 Q HA 0.481 4.820 4.340 -0.000 0.000 0.254 241 Q C 0.805 176.817 176.000 0.020 0.000 1.032 241 Q CA 0.332 56.146 55.803 0.019 0.000 0.798 241 Q CB 0.986 29.735 28.738 0.019 0.000 1.210 241 Q HN 1.253 nan 8.270 nan 0.000 0.491 242 G N 1.334 110.141 108.800 0.011 0.000 2.569 242 G HA2 -0.279 3.680 3.960 -0.000 0.000 0.259 242 G HA3 -0.279 3.680 3.960 -0.000 0.000 0.259 242 G C -0.443 174.445 174.900 -0.021 0.000 1.263 242 G CA -0.447 44.654 45.100 0.000 0.000 0.928 242 G HN 0.442 nan 8.290 nan 0.000 0.572 243 V N 3.067 122.978 119.914 -0.004 0.000 2.387 243 V HA 0.449 4.568 4.120 -0.000 0.000 0.260 243 V C 0.551 176.706 176.094 0.102 0.000 1.054 243 V CA 0.414 62.734 62.300 0.034 0.000 0.967 243 V CB 0.014 31.895 31.823 0.097 0.000 1.036 243 V HN 1.052 nan 8.190 nan 0.000 0.481 244 N N 2.913 121.699 118.700 0.144 0.000 2.966 244 N HA 0.346 5.085 4.740 -0.000 0.000 0.314 244 N C 0.413 176.023 175.510 0.166 0.000 1.397 244 N CA -0.974 52.153 53.050 0.129 0.000 0.776 244 N CB 0.689 39.228 38.487 0.088 0.000 1.576 244 N HN 0.139 nan 8.380 nan 0.000 0.592 245 D N -0.162 120.309 120.400 0.119 0.000 2.149 245 D HA -0.075 4.564 4.640 -0.000 0.000 0.198 245 D C 1.643 178.034 176.300 0.151 0.000 0.990 245 D CA 1.886 55.957 54.000 0.118 0.000 0.839 245 D CB -0.521 40.329 40.800 0.083 0.000 0.948 245 D HN 0.689 nan 8.370 nan 0.000 0.460 246 A N 0.079 122.972 122.820 0.121 0.000 1.972 246 A HA -0.227 4.093 4.320 -0.000 0.000 0.219 246 A C 1.992 179.757 177.584 0.302 0.000 1.169 246 A CA 1.762 53.856 52.037 0.096 0.000 0.635 246 A CB -0.742 18.169 19.000 -0.147 0.000 0.810 246 A HN 0.298 nan 8.150 nan 0.000 0.446 247 H N 0.538 119.752 119.070 0.241 0.000 2.389 247 H HA -0.089 4.467 4.556 -0.001 0.000 0.299 247 H C 2.314 177.952 175.328 0.516 0.000 1.081 247 H CA 2.365 58.656 56.048 0.405 0.000 1.345 247 H CB -0.221 29.706 29.762 0.275 0.000 1.393 247 H HN 0.522 nan 8.280 nan 0.000 0.520 248 T N -3.349 111.364 114.554 0.266 0.000 3.023 248 T HA 0.024 4.374 4.350 -0.000 0.000 0.266 248 T C 0.547 175.257 174.700 0.016 0.000 1.093 248 T CA 0.810 62.972 62.100 0.104 0.000 1.129 248 T CB -0.173 68.747 68.868 0.087 0.000 0.899 248 T HN 0.194 nan 8.240 nan 0.000 0.491 249 T N 1.820 116.418 114.554 0.072 0.000 2.892 249 T HA 0.499 4.848 4.350 -0.000 0.000 0.311 249 T C -1.794 172.737 174.700 -0.281 0.000 1.033 249 T CA -0.517 61.547 62.100 -0.060 0.000 0.991 249 T CB 0.628 69.476 68.868 -0.032 0.000 0.981 249 T HN 0.188 nan 8.240 nan 0.000 0.457 250 Y N 1.738 121.780 120.300 -0.430 0.000 2.335 250 Y HA 0.459 5.008 4.550 -0.000 0.000 0.338 250 Y C 0.329 175.836 175.900 -0.654 0.000 0.977 250 Y CA -1.769 55.954 58.100 -0.627 0.000 1.114 250 Y CB 0.697 38.913 38.460 -0.406 0.000 1.182 250 Y HN 0.679 nan 8.280 nan 0.000 0.463 251 F N 1.637 121.164 119.950 -0.705 0.000 3.048 251 F HA -0.241 4.286 4.527 -0.001 0.000 0.269 251 F C 1.424 176.503 175.800 -1.201 0.000 0.960 251 F CA 1.109 58.444 58.000 -1.108 0.000 0.909 251 F CB -1.670 36.974 39.000 -0.594 0.000 0.837 251 F HN 0.848 nan 8.300 nan 0.000 0.768 252 G N -0.946 107.333 108.800 -0.868 0.000 2.162 252 G HA2 -0.337 3.623 3.960 -0.000 0.000 0.260 252 G HA3 -0.337 3.623 3.960 -0.000 0.000 0.260 252 G C 0.190 175.048 174.900 -0.070 0.000 0.976 252 G CA 0.234 45.178 45.100 -0.259 0.000 0.655 252 G HN 0.477 nan 8.290 nan 0.000 0.533 253 M N 1.866 121.394 119.600 -0.122 0.000 2.072 253 M HA 0.349 4.828 4.480 -0.000 0.000 0.331 253 M C 0.036 176.329 176.300 -0.011 0.000 1.004 253 M CA -0.296 55.023 55.300 0.032 0.000 0.952 253 M CB 1.643 34.134 32.600 -0.182 0.000 1.511 253 M HN 0.051 nan 8.290 nan 0.000 0.422 254 T N 1.553 116.160 114.554 0.089 0.000 2.897 254 T HA 0.175 4.524 4.350 -0.000 0.000 0.294 254 T C 0.404 175.100 174.700 -0.006 0.000 1.004 254 T CA -0.357 61.745 62.100 0.003 0.000 1.106 254 T CB 0.694 69.571 68.868 0.014 0.000 0.949 254 T HN 0.618 nan 8.240 nan 0.000 0.520 255 S N 2.234 117.790 115.700 -0.240 0.000 2.673 255 S HA 0.301 4.771 4.470 -0.000 0.000 0.308 255 S C 1.637 176.126 174.600 -0.185 0.000 1.246 255 S CA 0.565 58.486 58.200 -0.464 0.000 1.077 255 S CB -0.295 62.231 63.200 -1.123 0.000 0.814 255 S HN 1.185 nan 8.310 nan 0.000 0.503 256 G N 2.337 111.202 108.800 0.109 0.000 2.184 256 G HA2 -0.297 3.662 3.960 -0.000 0.000 0.264 256 G HA3 -0.297 3.662 3.960 -0.000 0.000 0.264 256 G C 0.819 175.749 174.900 0.049 0.000 0.975 256 G CA 0.327 45.528 45.100 0.169 0.000 0.642 256 G HN 1.046 nan 8.290 nan 0.000 0.536 257 A N -0.757 122.069 122.820 0.010 0.000 2.021 257 A HA 0.381 4.700 4.320 -0.000 0.000 0.216 257 A C 2.106 179.412 177.584 -0.462 0.000 1.163 257 A CA 1.755 53.697 52.037 -0.157 0.000 0.676 257 A CB -0.453 18.503 19.000 -0.073 0.000 0.818 257 A HN 1.763 nan 8.150 nan 0.000 0.453 258 c N 0.023 117.967 118.600 -1.093 0.000 4.365 258 c HA -0.142 4.428 4.570 -0.000 0.000 0.299 258 c C 1.731 175.144 174.090 -1.128 0.000 1.409 258 c CA 0.974 56.400 56.329 -1.506 0.000 2.007 258 c CB -3.335 38.767 42.510 -0.679 0.000 1.264 258 c HN 0.824 nan 8.230 nan 0.000 0.777 259 T N -3.624 110.366 114.554 -0.940 0.000 3.100 259 T HA 0.156 4.505 4.350 -0.000 0.000 0.253 259 T C 0.350 174.933 174.700 -0.195 0.000 1.118 259 T CA 0.600 62.475 62.100 -0.376 0.000 1.058 259 T CB 0.034 68.826 68.868 -0.128 0.000 0.953 259 T HN 0.871 nan 8.240 nan 0.000 0.515 260 W N 0.846 122.114 121.300 -0.054 0.000 2.237 260 W HA 0.724 5.384 4.660 -0.001 0.000 0.335 260 W C -0.280 176.205 176.519 -0.057 0.000 1.230 260 W CA -0.979 56.331 57.345 -0.058 0.000 1.253 260 W CB 0.159 29.569 29.460 -0.083 0.000 1.129 260 W HN 0.229 nan 8.180 nan 0.000 0.590 261 V N 0.000 120.000 119.914 0.144 0.000 2.409 261 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 261 V CA 0.000 nan 62.300 nan 0.000 1.235 261 V CB 0.000 nan 31.823 nan 0.000 1.184 261 V HN 0.000 nan 8.190 nan 0.000 0.556