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 3f8p_1_B DATA FIRST_RESID 10 DATA SEQUENCE VKPGEKFDVI IVGLGPAAYG AALYSARYML KTLVIGETPG GQLTEAGIVD DATA SEQUENCE DYLGLIEIQA SDMIKVFNKH IEKYEVPVLL DIVEKIEXXX XEFVVKTKRK DATA SEQUENCE GEFKADSVIL GIGVKRRKLG VPGEQEFAGR GISYCSVCDA PLFKNRVVAV DATA SEQUENCE IGGGDSALEG AEILSSYSTK VYLIHRRDTF KAQPIYVETV KKKPNVEFVL DATA SEQUENCE NSVVKEIKGD KVVKQVVVEN LKTGEIKELN VNGVFIEIGF DPPTDFAKSN DATA SEQUENCE GIETDTNGYI KVDEWMRTSV PGVFAAGDCT SAWLGFRQVI TAVAQGAVAA DATA SEQUENCE TSAYRYVTEK 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 10 V HA 0.000 nan 4.120 nan 0.000 0.244 10 V C 0.000 176.270 176.094 0.294 0.000 1.182 10 V CA 0.000 62.453 62.300 0.256 0.000 1.235 10 V CB 0.000 32.033 31.823 0.349 0.000 1.184 11 K N 2.035 122.642 120.400 0.345 0.000 2.371 11 K HA 0.818 5.137 4.320 -0.000 0.000 0.251 11 K C -2.921 173.838 176.600 0.265 0.000 0.934 11 K CA -2.356 54.086 56.287 0.258 0.000 0.798 11 K CB 2.383 34.963 32.500 0.133 0.000 1.204 11 K HN 0.749 nan 8.250 nan 0.000 0.427 12 P HA 0.020 nan 4.420 nan 0.000 0.264 12 P C 0.356 177.529 177.300 -0.211 0.000 1.183 12 P CA 1.050 63.916 63.100 -0.390 0.000 0.763 12 P CB 0.634 32.156 31.700 -0.296 0.000 0.807 13 G N 1.349 109.980 108.800 -0.281 0.000 2.225 13 G HA2 -0.264 3.696 3.960 -0.000 0.000 0.254 13 G HA3 -0.264 3.696 3.960 -0.000 0.000 0.254 13 G C 0.222 175.157 174.900 0.057 0.000 0.988 13 G CA 0.215 45.271 45.100 -0.072 0.000 0.625 13 G HN 0.685 nan 8.290 nan 0.000 0.527 14 E N 0.890 121.186 120.200 0.160 0.000 2.413 14 E HA 0.384 4.734 4.350 -0.000 0.000 0.263 14 E C 0.381 177.034 176.600 0.088 0.000 1.015 14 E CA -0.032 56.430 56.400 0.103 0.000 0.916 14 E CB 0.323 30.094 29.700 0.118 0.000 0.947 14 E HN 0.379 nan 8.360 nan 0.000 0.440 15 K N 3.207 123.524 120.400 -0.138 0.000 2.138 15 K HA 0.357 4.676 4.320 -0.000 0.000 0.263 15 K C -1.385 174.988 176.600 -0.379 0.000 0.965 15 K CA -0.456 55.790 56.287 -0.068 0.000 0.868 15 K CB 0.617 33.119 32.500 0.003 0.000 1.083 15 K HN 0.282 nan 8.250 nan 0.000 0.443 16 F N 0.905 120.934 119.950 0.132 0.000 2.593 16 F HA 0.237 4.764 4.527 -0.000 0.000 0.320 16 F C 0.985 176.861 175.800 0.126 0.000 1.060 16 F CA -0.765 57.302 58.000 0.111 0.000 0.940 16 F CB 1.706 40.758 39.000 0.087 0.000 1.268 16 F HN 0.591 nan 8.300 nan 0.000 0.475 17 D N 0.097 120.682 120.400 0.307 0.000 2.149 17 D HA -0.008 4.632 4.640 -0.000 0.000 0.201 17 D C -0.126 176.336 176.300 0.269 0.000 0.972 17 D CA 1.450 55.597 54.000 0.246 0.000 0.835 17 D CB 0.726 41.651 40.800 0.208 0.000 0.966 17 D HN 0.111 nan 8.370 nan 0.000 0.476 18 V N 0.693 120.764 119.914 0.262 0.000 2.851 18 V HA 0.361 4.481 4.120 -0.000 0.000 0.307 18 V C -1.601 174.549 176.094 0.093 0.000 1.129 18 V CA -0.734 61.677 62.300 0.186 0.000 0.932 18 V CB 2.386 34.300 31.823 0.153 0.000 1.024 18 V HN -0.149 nan 8.190 nan 0.000 0.426 19 I N 6.760 127.353 120.570 0.038 0.000 2.406 19 I HA 0.490 4.660 4.170 -0.000 0.000 0.290 19 I C -1.041 175.030 176.117 -0.077 0.000 0.999 19 I CA -0.697 60.552 61.300 -0.085 0.000 1.124 19 I CB 1.919 39.881 38.000 -0.063 0.000 1.289 19 I HN 0.404 nan 8.210 nan 0.000 0.441 20 I N 7.391 127.889 120.570 -0.120 0.000 2.321 20 I HA 0.244 4.414 4.170 -0.000 0.000 0.291 20 I C -0.024 176.015 176.117 -0.130 0.000 0.998 20 I CA -0.683 60.554 61.300 -0.105 0.000 1.227 20 I CB 1.562 39.493 38.000 -0.114 0.000 1.368 20 I HN 0.102 nan 8.210 nan 0.000 0.466 21 V N 6.171 126.017 119.914 -0.114 0.000 2.364 21 V HA 0.900 5.019 4.120 -0.000 0.000 0.272 21 V C 0.550 176.546 176.094 -0.163 0.000 1.036 21 V CA -0.177 62.046 62.300 -0.128 0.000 0.880 21 V CB 0.346 32.103 31.823 -0.111 0.000 0.991 21 V HN 1.054 nan 8.190 nan 0.000 0.460 22 G N 3.845 112.543 108.800 -0.170 0.000 2.459 22 G HA2 0.172 4.132 3.960 -0.000 0.000 0.685 22 G HA3 0.172 4.132 3.960 -0.000 0.000 0.685 22 G C -1.090 173.676 174.900 -0.223 0.000 1.303 22 G CA -0.439 44.554 45.100 -0.179 0.000 0.907 22 G HN 0.937 nan 8.290 nan 0.000 0.632 23 L N 1.430 122.515 121.223 -0.231 0.000 3.320 23 L HA 0.622 4.961 4.340 -0.000 0.000 0.331 23 L C 1.078 177.763 176.870 -0.307 0.000 1.306 23 L CA 0.899 55.510 54.840 -0.381 0.000 0.892 23 L CB 0.311 42.203 42.059 -0.278 0.000 1.337 23 L HN 1.391 nan 8.230 nan 0.000 0.604 24 G N -0.567 108.133 108.800 -0.166 0.000 2.557 24 G HA2 0.451 4.411 3.960 -0.000 0.000 0.302 24 G HA3 0.451 4.411 3.960 -0.000 0.000 0.302 24 G C -1.909 173.071 174.900 0.134 0.000 1.311 24 G CA -0.975 44.143 45.100 0.031 0.000 1.030 24 G HN 0.103 nan 8.290 nan 0.000 0.509 25 P HA -0.169 nan 4.420 nan 0.000 0.216 25 P C 2.098 179.443 177.300 0.075 0.000 1.154 25 P CA 2.442 65.689 63.100 0.245 0.000 0.865 25 P CB 0.144 31.972 31.700 0.214 0.000 0.789 26 A N -0.298 122.540 122.820 0.030 0.000 1.902 26 A HA -0.128 4.191 4.320 -0.000 0.000 0.217 26 A C 2.322 179.877 177.584 -0.049 0.000 1.181 26 A CA 2.149 54.178 52.037 -0.012 0.000 0.623 26 A CB -1.607 17.383 19.000 -0.018 0.000 0.818 26 A HN 0.199 nan 8.150 nan 0.000 0.443 27 A N -1.299 121.462 122.820 -0.098 0.000 1.877 27 A HA -0.087 4.233 4.320 -0.000 0.000 0.216 27 A C 2.082 179.569 177.584 -0.162 0.000 1.186 27 A CA 1.634 53.569 52.037 -0.170 0.000 0.620 27 A CB -0.853 17.978 19.000 -0.281 0.000 0.822 27 A HN 0.560 nan 8.150 nan 0.000 0.443 28 Y N 0.220 120.465 120.300 -0.092 0.000 2.224 28 Y HA -0.081 4.469 4.550 -0.000 0.000 0.289 28 Y C 2.773 178.557 175.900 -0.193 0.000 1.146 28 Y CA 0.857 58.873 58.100 -0.141 0.000 1.182 28 Y CB -0.994 37.348 38.460 -0.197 0.000 0.983 28 Y HN 0.319 nan 8.280 nan 0.000 0.524 29 G N -0.754 108.023 108.800 -0.038 0.000 2.402 29 G HA2 -0.191 3.769 3.960 -0.000 0.000 0.216 29 G HA3 -0.191 3.769 3.960 -0.000 0.000 0.216 29 G C 1.920 176.815 174.900 -0.009 0.000 1.162 29 G CA 0.925 45.989 45.100 -0.059 0.000 0.777 29 G HN 0.465 nan 8.290 nan 0.000 0.539 30 A N 1.100 123.906 122.820 -0.023 0.000 1.930 30 A HA 0.333 4.653 4.320 -0.000 0.000 0.217 30 A C 2.785 180.374 177.584 0.008 0.000 1.175 30 A CA 2.081 54.117 52.037 -0.002 0.000 0.627 30 A CB -0.683 18.304 19.000 -0.021 0.000 0.815 30 A HN 0.716 nan 8.150 nan 0.000 0.443 31 A N -0.442 122.361 122.820 -0.027 0.000 1.898 31 A HA -0.010 4.310 4.320 -0.000 0.000 0.216 31 A C 2.117 179.648 177.584 -0.088 0.000 1.181 31 A CA 1.671 53.685 52.037 -0.039 0.000 0.620 31 A CB -0.603 18.378 19.000 -0.031 0.000 0.819 31 A HN 0.650 nan 8.150 nan 0.000 0.442 32 L N -1.642 119.506 121.223 -0.126 0.000 2.017 32 L HA -0.146 4.194 4.340 -0.000 0.000 0.208 32 L C 2.288 178.906 176.870 -0.420 0.000 1.073 32 L CA 2.029 56.674 54.840 -0.326 0.000 0.745 32 L CB -0.843 40.998 42.059 -0.364 0.000 0.894 32 L HN 0.447 nan 8.230 nan 0.000 0.432 33 Y N -0.556 119.547 120.300 -0.329 0.000 2.242 33 Y HA -0.150 4.400 4.550 -0.000 0.000 0.291 33 Y C 2.763 178.471 175.900 -0.321 0.000 1.137 33 Y CA 1.546 59.406 58.100 -0.399 0.000 1.181 33 Y CB -0.626 37.684 38.460 -0.250 0.000 0.989 33 Y HN 0.208 nan 8.280 nan 0.000 0.527 34 S N -0.183 115.534 115.700 0.028 0.000 2.356 34 S HA -0.247 4.223 4.470 -0.000 0.000 0.223 34 S C 2.352 176.955 174.600 0.005 0.000 1.032 34 S CA 1.138 59.404 58.200 0.110 0.000 1.005 34 S CB -0.751 62.505 63.200 0.094 0.000 0.867 34 S HN 0.516 nan 8.310 nan 0.000 0.449 35 A N 1.762 124.517 122.820 -0.108 0.000 1.933 35 A HA -0.096 4.224 4.320 -0.000 0.000 0.218 35 A C 2.114 179.565 177.584 -0.223 0.000 1.175 35 A CA 1.296 53.265 52.037 -0.113 0.000 0.628 35 A CB -0.454 18.469 19.000 -0.128 0.000 0.814 35 A HN 0.411 nan 8.150 nan 0.000 0.444 36 R N -2.106 118.087 120.500 -0.511 0.000 2.237 36 R HA -0.065 4.275 4.340 -0.000 0.000 0.219 36 R C 0.924 176.972 176.300 -0.420 0.000 1.080 36 R CA 0.952 56.718 56.100 -0.557 0.000 0.995 36 R CB -0.234 29.560 30.300 -0.844 0.000 0.875 36 R HN 0.619 nan 8.270 nan 0.000 0.462 37 Y N -0.092 120.044 120.300 -0.274 0.000 2.529 37 Y HA 0.156 4.705 4.550 -0.000 0.000 0.290 37 Y C 0.955 176.777 175.900 -0.130 0.000 1.177 37 Y CA -0.030 57.851 58.100 -0.365 0.000 1.305 37 Y CB -0.083 38.053 38.460 -0.541 0.000 1.047 37 Y HN -0.006 nan 8.280 nan 0.000 0.522 38 M N -0.128 119.510 119.600 0.063 0.000 2.818 38 M HA -0.271 4.209 4.480 -0.000 0.000 0.204 38 M C -1.167 175.222 176.300 0.148 0.000 0.552 38 M CA 0.391 55.753 55.300 0.104 0.000 0.687 38 M CB -1.292 31.372 32.600 0.105 0.000 2.512 38 M HN 0.019 nan 8.290 nan 0.000 0.563 39 L N 0.811 122.136 121.223 0.170 0.000 2.371 39 L HA 0.243 4.583 4.340 -0.000 0.000 0.272 39 L C 0.843 177.818 176.870 0.174 0.000 1.124 39 L CA -0.117 54.840 54.840 0.194 0.000 0.816 39 L CB 1.084 43.280 42.059 0.227 0.000 1.129 39 L HN 0.130 nan 8.230 nan 0.000 0.448 40 K N 2.371 122.884 120.400 0.189 0.000 2.349 40 K HA 0.203 4.523 4.320 -0.000 0.000 0.289 40 K C -0.858 175.945 176.600 0.339 0.000 1.064 40 K CA -0.083 56.344 56.287 0.233 0.000 0.947 40 K CB 0.447 33.052 32.500 0.175 0.000 1.007 40 K HN 0.553 nan 8.250 nan 0.000 0.478 41 T N 4.684 119.409 114.554 0.285 0.000 2.863 41 T HA 0.428 4.778 4.350 -0.000 0.000 0.285 41 T C -1.320 173.331 174.700 -0.081 0.000 1.009 41 T CA -0.750 61.427 62.100 0.128 0.000 0.989 41 T CB 1.260 70.165 68.868 0.062 0.000 1.004 41 T HN 0.479 nan 8.240 nan 0.000 0.455 42 L N 3.343 124.319 121.223 -0.411 0.000 2.408 42 L HA 0.806 5.146 4.340 -0.000 0.000 0.268 42 L C -1.385 175.237 176.870 -0.414 0.000 0.986 42 L CA -0.650 53.785 54.840 -0.676 0.000 0.820 42 L CB 1.880 42.991 42.059 -1.580 0.000 1.303 42 L HN 0.472 nan 8.230 nan 0.000 0.411 43 V N 6.248 125.974 119.914 -0.314 0.000 2.459 43 V HA 0.539 4.659 4.120 -0.000 0.000 0.295 43 V C -0.196 175.750 176.094 -0.247 0.000 1.029 43 V CA -0.303 61.853 62.300 -0.241 0.000 0.874 43 V CB 1.659 33.367 31.823 -0.192 0.000 0.985 43 V HN 0.623 nan 8.190 nan 0.000 0.438 44 I N 4.288 124.730 120.570 -0.213 0.000 2.439 44 I HA 0.704 4.873 4.170 -0.000 0.000 0.283 44 I C 0.377 176.415 176.117 -0.133 0.000 1.023 44 I CA -0.174 61.025 61.300 -0.167 0.000 1.100 44 I CB 1.826 39.742 38.000 -0.140 0.000 1.238 44 I HN 0.729 nan 8.210 nan 0.000 0.445 45 G N 3.434 112.161 108.800 -0.121 0.000 2.620 45 G HA2 0.330 4.290 3.960 -0.000 0.000 0.301 45 G HA3 0.330 4.290 3.960 -0.000 0.000 0.301 45 G C 0.014 174.868 174.900 -0.076 0.000 1.347 45 G CA -0.333 44.697 45.100 -0.116 0.000 0.971 45 G HN 0.675 nan 8.290 nan 0.000 0.488 46 E N 0.356 120.518 120.200 -0.064 0.000 2.046 46 E HA -0.017 4.333 4.350 -0.000 0.000 0.190 46 E C 0.375 176.958 176.600 -0.028 0.000 0.982 46 E CA 1.122 57.500 56.400 -0.038 0.000 0.800 46 E CB 0.275 29.955 29.700 -0.033 0.000 0.756 46 E HN 0.377 nan 8.360 nan 0.000 0.449 47 T N 2.726 117.261 114.554 -0.032 0.000 2.815 47 T HA 0.350 4.700 4.350 -0.000 0.000 0.289 47 T C -2.678 172.023 174.700 0.003 0.000 1.000 47 T CA -1.511 60.582 62.100 -0.011 0.000 0.958 47 T CB 1.766 70.630 68.868 -0.007 0.000 0.944 47 T HN -0.027 nan 8.240 nan 0.000 0.442 48 P HA 0.285 nan 4.420 nan 0.000 0.261 48 P C 1.087 178.476 177.300 0.147 0.000 1.203 48 P CA 0.929 64.091 63.100 0.103 0.000 0.767 48 P CB 0.265 32.035 31.700 0.117 0.000 0.785 49 G N 2.691 111.638 108.800 0.245 0.000 2.213 49 G HA2 -0.047 3.912 3.960 -0.000 0.000 0.226 49 G HA3 -0.047 3.912 3.960 -0.000 0.000 0.226 49 G C 0.722 175.705 174.900 0.138 0.000 0.992 49 G CA 0.189 45.433 45.100 0.241 0.000 0.632 49 G HN 0.913 nan 8.290 nan 0.000 0.511 50 G N 0.265 109.108 108.800 0.071 0.000 2.594 50 G HA2 -0.328 3.632 3.960 -0.000 0.000 0.297 50 G HA3 -0.328 3.632 3.960 -0.000 0.000 0.297 50 G C 0.835 175.758 174.900 0.038 0.000 1.273 50 G CA 1.295 46.416 45.100 0.035 0.000 0.974 50 G HN 1.264 nan 8.290 nan 0.000 0.552 51 Q N -0.135 119.690 119.800 0.042 0.000 2.443 51 Q HA 0.098 4.438 4.340 -0.000 0.000 0.213 51 Q C 2.715 178.739 176.000 0.041 0.000 0.982 51 Q CA 0.960 56.789 55.803 0.044 0.000 0.894 51 Q CB -0.164 28.620 28.738 0.076 0.000 0.947 51 Q HN 0.539 nan 8.270 nan 0.000 0.480 52 L N 0.372 121.622 121.223 0.045 0.000 2.353 52 L HA -0.149 4.191 4.340 -0.000 0.000 0.220 52 L C 2.438 179.313 176.870 0.010 0.000 1.133 52 L CA 1.317 56.171 54.840 0.023 0.000 0.798 52 L CB -0.641 41.423 42.059 0.008 0.000 0.922 52 L HN 0.425 nan 8.230 nan 0.000 0.445 53 T N -3.869 110.694 114.554 0.015 0.000 2.962 53 T HA -0.170 4.180 4.350 -0.000 0.000 0.270 53 T C 1.354 176.057 174.700 0.005 0.000 1.088 53 T CA 0.965 63.068 62.100 0.005 0.000 1.127 53 T CB -0.148 68.724 68.868 0.006 0.000 0.883 53 T HN 0.408 nan 8.240 nan 0.000 0.493 54 E N 0.863 121.068 120.200 0.009 0.000 2.474 54 E HA 0.496 4.846 4.350 -0.000 0.000 0.195 54 E C 0.722 177.360 176.600 0.063 0.000 1.039 54 E CA -0.291 56.120 56.400 0.019 0.000 0.881 54 E CB 0.406 30.085 29.700 -0.035 0.000 0.970 54 E HN 0.669 nan 8.360 nan 0.000 0.486 55 A N 0.310 123.159 122.820 0.048 0.000 2.264 55 A HA 0.660 4.980 4.320 -0.000 0.000 0.304 55 A C 0.882 178.486 177.584 0.035 0.000 1.100 55 A CA -0.008 52.063 52.037 0.056 0.000 0.839 55 A CB 0.896 19.918 19.000 0.037 0.000 1.121 55 A HN 0.208 nan 8.150 nan 0.000 0.496 56 G N -0.536 108.285 108.800 0.036 0.000 2.606 56 G HA2 0.419 4.379 3.960 -0.000 0.000 0.213 56 G HA3 0.419 4.379 3.960 -0.000 0.000 0.213 56 G C 0.008 174.908 174.900 0.000 0.000 2.020 56 G CA -0.077 45.035 45.100 0.019 0.000 0.814 56 G HN 0.514 nan 8.290 nan 0.000 0.685 57 I N 1.528 122.101 120.570 0.005 0.000 2.377 57 I HA 0.433 4.603 4.170 -0.000 0.000 0.293 57 I C -0.529 175.589 176.117 0.003 0.000 0.987 57 I CA -0.856 60.440 61.300 -0.007 0.000 1.185 57 I CB 1.433 39.428 38.000 -0.009 0.000 1.341 57 I HN -0.118 nan 8.210 nan 0.000 0.455 58 V N 5.611 125.519 119.914 -0.010 0.000 2.370 58 V HA 0.296 4.415 4.120 -0.000 0.000 0.283 58 V C 0.177 176.289 176.094 0.029 0.000 1.023 58 V CA -0.194 62.112 62.300 0.009 0.000 0.857 58 V CB 1.611 33.420 31.823 -0.022 0.000 0.985 58 V HN 0.740 nan 8.190 nan 0.000 0.443 59 D N 2.049 122.476 120.400 0.046 0.000 2.582 59 D HA 0.116 4.756 4.640 -0.000 0.000 0.246 59 D C 0.646 176.986 176.300 0.068 0.000 1.334 59 D CA -0.054 53.976 54.000 0.050 0.000 0.805 59 D CB 0.480 41.296 40.800 0.027 0.000 1.087 59 D HN 0.730 nan 8.370 nan 0.000 0.499 60 D N -1.434 119.022 120.400 0.093 0.000 2.479 60 D HA 0.051 4.691 4.640 -0.000 0.000 0.218 60 D C -0.287 176.099 176.300 0.143 0.000 1.177 60 D CA -0.438 53.618 54.000 0.094 0.000 0.830 60 D CB -0.595 40.248 40.800 0.071 0.000 1.014 60 D HN 0.130 nan 8.370 nan 0.000 0.503 61 Y N 1.345 121.667 120.300 0.038 0.000 2.478 61 Y HA 0.366 4.916 4.550 -0.000 0.000 0.329 61 Y C -0.383 175.552 175.900 0.059 0.000 0.967 61 Y CA -1.716 56.422 58.100 0.063 0.000 1.255 61 Y CB 0.687 39.204 38.460 0.095 0.000 1.103 61 Y HN -0.058 nan 8.280 nan 0.000 0.497 62 L N 6.903 128.020 121.223 -0.177 0.000 2.601 62 L HA 0.244 4.584 4.340 -0.000 0.000 0.277 62 L C 1.067 177.897 176.870 -0.067 0.000 1.219 62 L CA 2.097 56.873 54.840 -0.108 0.000 0.915 62 L CB 0.081 42.061 42.059 -0.132 0.000 1.160 62 L HN 0.993 nan 8.230 nan 0.000 0.494 63 G N 3.706 112.519 108.800 0.022 0.000 2.279 63 G HA2 -0.221 3.739 3.960 -0.000 0.000 0.223 63 G HA3 -0.221 3.739 3.960 -0.000 0.000 0.223 63 G C 0.171 175.136 174.900 0.108 0.000 1.015 63 G CA 0.079 45.213 45.100 0.056 0.000 0.621 63 G HN 0.550 nan 8.290 nan 0.000 0.506 64 L N 2.283 123.612 121.223 0.177 0.000 2.371 64 L HA 0.504 4.844 4.340 -0.000 0.000 0.262 64 L C 0.363 177.291 176.870 0.096 0.000 1.054 64 L CA -0.694 54.237 54.840 0.151 0.000 0.924 64 L CB 0.858 43.042 42.059 0.209 0.000 1.295 64 L HN 0.142 nan 8.230 nan 0.000 0.441 65 I N 2.913 123.516 120.570 0.056 0.000 2.533 65 I HA -0.019 4.151 4.170 -0.000 0.000 0.284 65 I C 0.741 176.869 176.117 0.018 0.000 1.109 65 I CA -0.090 61.232 61.300 0.036 0.000 1.412 65 I CB 0.235 38.250 38.000 0.025 0.000 1.396 65 I HN 0.621 nan 8.210 nan 0.000 0.543 66 E N 4.259 124.468 120.200 0.016 0.000 2.183 66 E HA -0.235 4.115 4.350 -0.000 0.000 0.196 66 E C -0.322 176.269 176.600 -0.014 0.000 1.364 66 E CA 0.233 56.633 56.400 -0.000 0.000 0.700 66 E CB -0.768 28.928 29.700 -0.007 0.000 1.106 66 E HN 0.475 nan 8.360 nan 0.000 0.347 67 I N 1.257 121.814 120.570 -0.022 0.000 2.365 67 I HA 0.033 4.203 4.170 -0.000 0.000 0.291 67 I C 0.840 176.915 176.117 -0.071 0.000 1.004 67 I CA -0.582 60.685 61.300 -0.054 0.000 1.311 67 I CB 0.545 38.497 38.000 -0.080 0.000 1.401 67 I HN 0.098 nan 8.210 nan 0.000 0.491 68 Q N 5.456 125.213 119.800 -0.072 0.000 2.330 68 Q HA 0.064 4.404 4.340 -0.000 0.000 0.279 68 Q C 1.069 177.006 176.000 -0.104 0.000 1.024 68 Q CA 0.346 56.108 55.803 -0.069 0.000 0.900 68 Q CB 1.180 29.882 28.738 -0.059 0.000 1.221 68 Q HN 0.897 nan 8.270 nan 0.000 0.396 69 A N 2.796 125.564 122.820 -0.087 0.000 1.917 69 A HA -0.268 4.052 4.320 -0.000 0.000 0.219 69 A C 2.195 179.697 177.584 -0.136 0.000 1.182 69 A CA 2.364 54.333 52.037 -0.113 0.000 0.633 69 A CB -0.662 18.302 19.000 -0.060 0.000 0.819 69 A HN 0.857 nan 8.150 nan 0.000 0.448 70 S N -0.175 115.469 115.700 -0.094 0.000 2.399 70 S HA -0.175 4.295 4.470 -0.000 0.000 0.231 70 S C 1.399 175.925 174.600 -0.125 0.000 1.022 70 S CA 1.377 59.523 58.200 -0.089 0.000 0.983 70 S CB -0.475 62.691 63.200 -0.055 0.000 0.803 70 S HN 0.556 nan 8.310 nan 0.000 0.480 71 D N 1.120 121.439 120.400 -0.134 0.000 2.224 71 D HA 0.008 4.648 4.640 -0.000 0.000 0.205 71 D C 1.781 177.932 176.300 -0.248 0.000 0.965 71 D CA 0.955 54.865 54.000 -0.149 0.000 0.852 71 D CB -0.253 40.477 40.800 -0.116 0.000 0.947 71 D HN 0.503 nan 8.370 nan 0.000 0.494 72 M N 0.200 119.588 119.600 -0.354 0.000 2.200 72 M HA -0.099 4.381 4.480 -0.000 0.000 0.265 72 M C 1.978 177.787 176.300 -0.819 0.000 1.066 72 M CA 1.098 55.988 55.300 -0.683 0.000 1.127 72 M CB 0.079 32.214 32.600 -0.774 0.000 1.379 72 M HN -0.119 nan 8.290 nan 0.000 0.420 73 I N 0.589 120.871 120.570 -0.479 0.000 2.208 73 I HA -0.336 3.834 4.170 -0.000 0.000 0.245 73 I C 2.229 178.192 176.117 -0.257 0.000 1.097 73 I CA 1.507 62.616 61.300 -0.318 0.000 1.363 73 I CB -0.375 37.560 38.000 -0.109 0.000 1.051 73 I HN 0.310 nan 8.210 nan 0.000 0.413 74 K N -0.068 120.220 120.400 -0.188 0.000 2.057 74 K HA -0.154 4.166 4.320 -0.000 0.000 0.207 74 K C 2.083 178.621 176.600 -0.103 0.000 1.049 74 K CA 1.227 57.448 56.287 -0.111 0.000 0.931 74 K CB -0.326 32.124 32.500 -0.082 0.000 0.714 74 K HN 0.185 nan 8.250 nan 0.000 0.440 75 V N 0.742 120.569 119.914 -0.145 0.000 2.591 75 V HA -0.153 3.967 4.120 -0.000 0.000 0.249 75 V C 1.687 177.829 176.094 0.080 0.000 1.053 75 V CA 1.310 63.581 62.300 -0.049 0.000 1.068 75 V CB -0.376 31.413 31.823 -0.057 0.000 0.689 75 V HN 0.145 nan 8.190 nan 0.000 0.462 76 F N 0.836 120.623 119.950 -0.271 0.000 2.146 76 F HA -0.097 4.430 4.527 -0.000 0.000 0.298 76 F C 2.478 178.028 175.800 -0.417 0.000 1.096 76 F CA 1.477 59.222 58.000 -0.425 0.000 1.275 76 F CB -1.435 37.014 39.000 -0.919 0.000 1.008 76 F HN 0.317 nan 8.300 nan 0.000 0.480 77 N N 0.924 119.498 118.700 -0.211 0.000 2.120 77 N HA -0.212 4.528 4.740 -0.000 0.000 0.188 77 N C 2.031 177.603 175.510 0.102 0.000 1.024 77 N CA 1.149 54.215 53.050 0.028 0.000 0.852 77 N CB -0.127 38.411 38.487 0.084 0.000 1.003 77 N HN 0.286 nan 8.380 nan 0.000 0.424 78 K N -0.125 120.317 120.400 0.070 0.000 2.063 78 K HA -0.207 4.112 4.320 -0.000 0.000 0.208 78 K C 2.119 178.807 176.600 0.147 0.000 1.048 78 K CA 1.397 57.730 56.287 0.077 0.000 0.928 78 K CB -0.297 32.221 32.500 0.029 0.000 0.713 78 K HN 0.363 nan 8.250 nan 0.000 0.442 79 H N 0.202 119.316 119.070 0.073 0.000 2.321 79 H HA -0.092 4.464 4.556 -0.000 0.000 0.300 79 H C 2.149 177.582 175.328 0.176 0.000 1.087 79 H CA 1.726 57.842 56.048 0.113 0.000 1.319 79 H CB 0.009 29.829 29.762 0.097 0.000 1.379 79 H HN 0.380 nan 8.280 nan 0.000 0.501 80 I N -1.249 119.485 120.570 0.274 0.000 2.617 80 I HA -0.060 4.110 4.170 -0.000 0.000 0.256 80 I C 1.346 177.602 176.117 0.233 0.000 1.167 80 I CA 0.943 62.378 61.300 0.225 0.000 1.469 80 I CB -0.025 38.087 38.000 0.187 0.000 1.098 80 I HN 0.066 nan 8.210 nan 0.000 0.436 81 E N 1.823 122.135 120.200 0.188 0.000 2.427 81 E HA -0.130 4.220 4.350 -0.000 0.000 0.196 81 E C 1.842 178.499 176.600 0.094 0.000 1.028 81 E CA 0.583 57.060 56.400 0.128 0.000 0.864 81 E CB -0.152 29.607 29.700 0.097 0.000 0.813 81 E HN 0.607 nan 8.360 nan 0.000 0.514 82 K N -0.110 120.357 120.400 0.111 0.000 2.211 82 K HA -0.104 4.216 4.320 -0.000 0.000 0.203 82 K C 0.669 177.161 176.600 -0.181 0.000 1.050 82 K CA 0.773 57.044 56.287 -0.028 0.000 0.945 82 K CB 0.076 32.567 32.500 -0.015 0.000 0.732 82 K HN 0.084 nan 8.250 nan 0.000 0.451 83 Y N 1.341 121.669 120.300 0.048 0.000 2.532 83 Y HA 0.144 4.694 4.550 -0.000 0.000 0.283 83 Y C -0.404 175.515 175.900 0.031 0.000 1.181 83 Y CA -0.022 58.093 58.100 0.025 0.000 1.256 83 Y CB 0.208 38.668 38.460 0.001 0.000 1.112 83 Y HN 0.126 nan 8.280 nan 0.000 0.521 84 E N -0.931 119.334 120.200 0.108 0.000 2.440 84 E HA -0.193 4.157 4.350 -0.000 0.000 0.246 84 E C -0.647 176.015 176.600 0.104 0.000 1.165 84 E CA 0.165 56.617 56.400 0.087 0.000 0.726 84 E CB -1.623 28.115 29.700 0.064 0.000 1.271 84 E HN 0.071 nan 8.360 nan 0.000 0.397 85 V N 1.859 121.842 119.914 0.116 0.000 2.470 85 V HA 0.146 4.266 4.120 -0.000 0.000 0.276 85 V C -1.147 174.974 176.094 0.046 0.000 1.040 85 V CA -0.910 61.439 62.300 0.081 0.000 1.008 85 V CB 0.375 32.238 31.823 0.067 0.000 0.990 85 V HN 0.091 nan 8.190 nan 0.000 0.477 86 P HA 0.213 nan 4.420 nan 0.000 0.276 86 P C -0.888 176.367 177.300 -0.075 0.000 1.235 86 P CA -0.025 63.070 63.100 -0.008 0.000 0.772 86 P CB 1.373 33.080 31.700 0.011 0.000 0.871 87 V N 5.322 125.205 119.914 -0.053 0.000 2.444 87 V HA 0.310 4.430 4.120 -0.000 0.000 0.294 87 V C 0.369 176.417 176.094 -0.077 0.000 1.022 87 V CA -0.652 61.601 62.300 -0.078 0.000 0.850 87 V CB 1.650 33.455 31.823 -0.029 0.000 0.992 87 V HN 0.421 nan 8.190 nan 0.000 0.426 88 L N 5.782 126.932 121.223 -0.122 0.000 2.282 88 L HA 0.546 4.886 4.340 -0.000 0.000 0.288 88 L C -0.531 176.302 176.870 -0.062 0.000 1.033 88 L CA -0.499 54.287 54.840 -0.089 0.000 0.807 88 L CB 1.572 43.546 42.059 -0.142 0.000 1.209 88 L HN 0.443 nan 8.230 nan 0.000 0.423 89 L N 4.045 125.253 121.223 -0.025 0.000 2.259 89 L HA 0.468 4.807 4.340 -0.000 0.000 0.288 89 L C -0.684 176.185 176.870 -0.002 0.000 1.051 89 L CA 0.070 54.900 54.840 -0.018 0.000 0.824 89 L CB 0.749 42.805 42.059 -0.004 0.000 1.206 89 L HN 0.603 nan 8.230 nan 0.000 0.429 90 D N 2.541 122.937 120.400 -0.007 0.000 2.764 90 D HA 0.405 5.045 4.640 -0.000 0.000 0.293 90 D C -1.183 175.123 176.300 0.010 0.000 1.287 90 D CA -0.465 53.544 54.000 0.015 0.000 0.768 90 D CB 1.455 42.282 40.800 0.044 0.000 1.288 90 D HN 0.166 nan 8.370 nan 0.000 0.426 91 I N 1.064 121.651 120.570 0.030 0.000 2.385 91 I HA 0.372 4.541 4.170 -0.000 0.000 0.294 91 I C -0.012 176.147 176.117 0.071 0.000 0.988 91 I CA -1.022 60.300 61.300 0.037 0.000 1.265 91 I CB 1.775 39.801 38.000 0.043 0.000 1.388 91 I HN 0.096 nan 8.210 nan 0.000 0.480 92 V N 6.825 126.792 119.914 0.089 0.000 2.406 92 V HA 0.133 4.253 4.120 -0.000 0.000 0.272 92 V C 0.882 177.106 176.094 0.217 0.000 1.043 92 V CA -0.201 62.188 62.300 0.147 0.000 0.915 92 V CB 1.067 32.985 31.823 0.158 0.000 0.988 92 V HN 0.740 nan 8.190 nan 0.000 0.466 93 E N 3.026 123.314 120.200 0.147 0.000 2.364 93 E HA 0.178 4.528 4.350 -0.000 0.000 0.196 93 E C 0.336 176.947 176.600 0.018 0.000 0.990 93 E CA 0.201 56.661 56.400 0.099 0.000 0.886 93 E CB 0.756 30.491 29.700 0.059 0.000 0.866 93 E HN 0.536 nan 8.360 nan 0.000 0.493 94 K N -0.127 120.286 120.400 0.020 0.000 2.587 94 K HA 0.440 4.760 4.320 -0.000 0.000 0.276 94 K C -1.898 174.703 176.600 0.002 0.000 0.956 94 K CA -0.270 55.982 56.287 -0.059 0.000 0.857 94 K CB 1.490 33.969 32.500 -0.034 0.000 1.431 94 K HN -0.158 nan 8.250 nan 0.000 0.420 95 I N 2.451 123.003 120.570 -0.030 0.000 2.493 95 I HA 0.299 4.469 4.170 -0.000 0.000 0.279 95 I C -0.098 176.077 176.117 0.097 0.000 1.045 95 I CA -0.605 60.728 61.300 0.055 0.000 1.106 95 I CB 1.703 39.713 38.000 0.016 0.000 1.216 95 I HN 0.577 nan 8.210 nan 0.000 0.459 102 F N 0.492 120.497 119.950 0.091 0.000 2.450 102 F HA 0.543 5.069 4.527 -0.000 0.000 0.332 102 F C -0.075 175.781 175.800 0.093 0.000 1.093 102 F CA -0.787 57.260 58.000 0.079 0.000 1.003 102 F CB 2.135 41.182 39.000 0.078 0.000 1.151 102 F HN 0.236 nan 8.300 nan 0.000 0.474 103 V N 3.934 124.008 119.914 0.268 0.000 2.357 103 V HA 0.398 4.518 4.120 -0.000 0.000 0.284 103 V C -0.672 175.539 176.094 0.196 0.000 1.018 103 V CA -0.756 61.659 62.300 0.192 0.000 0.841 103 V CB 1.579 33.467 31.823 0.108 0.000 0.991 103 V HN 0.491 nan 8.190 nan 0.000 0.437 104 V N 6.192 126.234 119.914 0.214 0.000 2.328 104 V HA 0.405 4.525 4.120 -0.000 0.000 0.278 104 V C 0.077 176.286 176.094 0.192 0.000 1.021 104 V CA -0.918 61.498 62.300 0.193 0.000 0.838 104 V CB 1.277 33.217 31.823 0.195 0.000 0.999 104 V HN 0.795 nan 8.190 nan 0.000 0.447 105 K N 3.380 123.860 120.400 0.133 0.000 2.211 105 K HA 0.575 4.895 4.320 -0.000 0.000 0.275 105 K C 0.365 177.037 176.600 0.121 0.000 1.024 105 K CA -0.426 55.922 56.287 0.102 0.000 0.887 105 K CB 1.600 34.134 32.500 0.057 0.000 1.084 105 K HN 0.815 nan 8.250 nan 0.000 0.463 106 T N -1.579 113.056 114.554 0.135 0.000 2.923 106 T HA 0.237 4.587 4.350 -0.000 0.000 0.281 106 T C 1.005 175.758 174.700 0.089 0.000 0.995 106 T CA -0.848 61.332 62.100 0.134 0.000 0.985 106 T CB 1.709 70.694 68.868 0.196 0.000 1.114 106 T HN 0.508 nan 8.240 nan 0.000 0.548 107 K N -0.370 120.077 120.400 0.078 0.000 2.137 107 K HA 0.093 4.412 4.320 -0.000 0.000 0.202 107 K C 1.781 178.411 176.600 0.051 0.000 1.052 107 K CA 0.619 56.940 56.287 0.056 0.000 0.961 107 K CB 0.095 32.624 32.500 0.049 0.000 0.741 107 K HN 0.613 nan 8.250 nan 0.000 0.452 108 R N -1.023 119.515 120.500 0.063 0.000 2.521 108 R HA 0.155 4.495 4.340 -0.000 0.000 0.289 108 R C 0.769 177.113 176.300 0.074 0.000 0.936 108 R CA -0.162 55.972 56.100 0.057 0.000 1.089 108 R CB 0.597 30.927 30.300 0.050 0.000 1.348 108 R HN -0.145 nan 8.270 nan 0.000 0.536 109 K N 0.915 121.387 120.400 0.119 0.000 2.399 109 K HA 0.300 4.620 4.320 -0.000 0.000 0.204 109 K C 0.660 177.310 176.600 0.084 0.000 1.023 109 K CA 0.503 56.894 56.287 0.174 0.000 1.127 109 K CB 1.118 33.809 32.500 0.317 0.000 0.856 109 K HN 0.312 nan 8.250 nan 0.000 0.514 110 G N 1.565 110.361 108.800 -0.006 0.000 2.615 110 G HA2 -0.230 3.730 3.960 -0.000 0.000 0.218 110 G HA3 -0.230 3.730 3.960 -0.000 0.000 0.218 110 G C -1.108 173.647 174.900 -0.243 0.000 1.339 110 G CA -0.723 44.279 45.100 -0.162 0.000 0.884 110 G HN 0.191 nan 8.290 nan 0.000 0.559 111 E N -0.906 119.074 120.200 -0.367 0.000 2.222 111 E HA 0.718 5.067 4.350 -0.000 0.000 0.267 111 E C -1.082 175.202 176.600 -0.527 0.000 0.963 111 E CA -0.469 55.787 56.400 -0.241 0.000 0.837 111 E CB 1.574 31.218 29.700 -0.092 0.000 1.183 111 E HN 0.336 nan 8.360 nan 0.000 0.403 112 F N 0.342 120.366 119.950 0.123 0.000 2.601 112 F HA 0.400 4.927 4.527 -0.000 0.000 0.309 112 F C 0.003 175.921 175.800 0.197 0.000 1.089 112 F CA -0.974 57.140 58.000 0.190 0.000 0.940 112 F CB 1.770 40.902 39.000 0.220 0.000 1.273 112 F HN 0.088 nan 8.300 nan 0.000 0.450 113 K N 1.383 122.028 120.400 0.407 0.000 2.166 113 K HA 0.971 5.290 4.320 -0.000 0.000 0.245 113 K C -1.113 175.713 176.600 0.376 0.000 0.967 113 K CA -1.112 55.360 56.287 0.308 0.000 0.863 113 K CB 2.258 34.874 32.500 0.194 0.000 1.107 113 K HN 0.711 nan 8.250 nan 0.000 0.436 114 A N 0.722 123.747 122.820 0.343 0.000 2.605 114 A HA 0.255 4.575 4.320 -0.000 0.000 0.294 114 A C -0.727 177.091 177.584 0.390 0.000 1.062 114 A CA -0.660 51.594 52.037 0.361 0.000 0.682 114 A CB 1.215 20.416 19.000 0.335 0.000 1.278 114 A HN 0.736 nan 8.150 nan 0.000 0.410 115 D N 0.406 121.021 120.400 0.358 0.000 2.289 115 D HA 0.100 4.740 4.640 -0.000 0.000 0.207 115 D C 0.701 177.350 176.300 0.582 0.000 0.966 115 D CA 1.917 56.153 54.000 0.394 0.000 0.868 115 D CB 0.376 41.350 40.800 0.290 0.000 0.943 115 D HN 0.742 nan 8.370 nan 0.000 0.514 116 S N -1.025 114.951 115.700 0.460 0.000 2.570 116 S HA 0.619 5.088 4.470 -0.000 0.000 0.270 116 S C -0.925 173.728 174.600 0.088 0.000 1.149 116 S CA -0.840 57.552 58.200 0.320 0.000 0.837 116 S CB 2.608 66.065 63.200 0.428 0.000 1.124 116 S HN -0.190 nan 8.310 nan 0.000 0.465 117 V N 1.491 121.326 119.914 -0.132 0.000 2.789 117 V HA 0.604 4.724 4.120 -0.000 0.000 0.311 117 V C -1.028 175.053 176.094 -0.022 0.000 1.073 117 V CA -0.692 61.517 62.300 -0.153 0.000 0.921 117 V CB 1.796 33.382 31.823 -0.395 0.000 1.009 117 V HN 0.936 nan 8.190 nan 0.000 0.426 118 I N 4.622 125.196 120.570 0.008 0.000 2.447 118 I HA 0.434 4.604 4.170 -0.000 0.000 0.287 118 I C -0.811 175.289 176.117 -0.027 0.000 1.023 118 I CA -0.409 60.919 61.300 0.046 0.000 1.083 118 I CB 1.755 39.789 38.000 0.058 0.000 1.245 118 I HN 0.315 nan 8.210 nan 0.000 0.434 119 L N 6.026 127.229 121.223 -0.034 0.000 2.260 119 L HA 0.501 4.841 4.340 -0.000 0.000 0.289 119 L C 0.807 177.629 176.870 -0.081 0.000 1.057 119 L CA -0.223 54.571 54.840 -0.076 0.000 0.811 119 L CB 1.096 43.117 42.059 -0.065 0.000 1.184 119 L HN 0.799 nan 8.230 nan 0.000 0.429 120 G N 3.816 112.548 108.800 -0.113 0.000 4.912 120 G HA2 0.251 4.211 3.960 -0.000 0.000 0.307 120 G HA3 0.251 4.211 3.960 -0.000 0.000 0.307 120 G C 0.865 175.684 174.900 -0.135 0.000 1.381 120 G CA -0.256 44.783 45.100 -0.102 0.000 1.057 120 G HN 0.793 nan 8.290 nan 0.000 0.593 121 I N -1.812 118.651 120.570 -0.178 0.000 3.564 121 I HA 0.347 4.517 4.170 -0.000 0.000 0.294 121 I C 1.199 177.227 176.117 -0.149 0.000 1.289 121 I CA 0.369 61.535 61.300 -0.223 0.000 1.325 121 I CB -0.286 37.464 38.000 -0.415 0.000 1.039 121 I HN 0.304 nan 8.210 nan 0.000 0.474 122 G N 1.894 110.638 108.800 -0.093 0.000 2.633 122 G HA2 -0.210 3.749 3.960 -0.000 0.000 0.263 122 G HA3 -0.210 3.749 3.960 -0.000 0.000 0.263 122 G C -0.190 174.687 174.900 -0.040 0.000 1.310 122 G CA 0.749 45.819 45.100 -0.049 0.000 0.914 122 G HN 1.117 nan 8.290 nan 0.000 0.569 123 V N -4.035 115.883 119.914 0.006 0.000 3.078 123 V HA 0.866 4.986 4.120 -0.000 0.000 0.311 123 V C -0.147 176.045 176.094 0.164 0.000 1.138 123 V CA -1.249 61.084 62.300 0.055 0.000 1.007 123 V CB 1.938 33.817 31.823 0.093 0.000 1.045 123 V HN 0.937 nan 8.190 nan 0.000 0.432 124 K N 1.666 122.158 120.400 0.153 0.000 2.172 124 K HA 0.489 4.809 4.320 -0.000 0.000 0.276 124 K C -0.045 176.657 176.600 0.171 0.000 1.013 124 K CA -0.579 55.784 56.287 0.127 0.000 0.913 124 K CB 1.485 34.006 32.500 0.036 0.000 1.055 124 K HN 0.779 nan 8.250 nan 0.000 0.461 125 R N 2.957 123.463 120.500 0.010 0.000 2.491 125 R HA 0.077 4.417 4.340 -0.000 0.000 0.283 125 R C -0.471 175.650 176.300 -0.299 0.000 1.072 125 R CA -0.206 55.640 56.100 -0.424 0.000 1.048 125 R CB 0.591 30.604 30.300 -0.478 0.000 0.983 125 R HN 0.532 nan 8.270 nan 0.000 0.450 126 R N 3.419 123.719 120.500 -0.333 0.000 2.491 126 R HA 0.072 4.412 4.340 -0.000 0.000 0.283 126 R C -0.306 175.911 176.300 -0.138 0.000 1.072 126 R CA 0.194 56.204 56.100 -0.150 0.000 1.048 126 R CB 0.768 31.017 30.300 -0.086 0.000 0.983 126 R HN 0.516 nan 8.270 nan 0.000 0.450 127 K N 2.284 122.637 120.400 -0.077 0.000 2.138 127 K HA 0.123 4.443 4.320 -0.000 0.000 0.263 127 K C 0.547 177.150 176.600 0.005 0.000 0.965 127 K CA -0.669 55.593 56.287 -0.041 0.000 0.868 127 K CB 1.420 33.892 32.500 -0.047 0.000 1.083 127 K HN 0.223 nan 8.250 nan 0.000 0.443 128 L N 1.897 123.146 121.223 0.044 0.000 2.084 128 L HA 0.133 4.473 4.340 -0.000 0.000 0.202 128 L C 0.923 177.814 176.870 0.034 0.000 1.074 128 L CA 2.148 57.017 54.840 0.047 0.000 0.757 128 L CB -0.581 41.520 42.059 0.070 0.000 0.918 128 L HN 1.054 nan 8.230 nan 0.000 0.444 129 G N -0.088 108.736 108.800 0.040 0.000 2.212 129 G HA2 -0.159 3.801 3.960 -0.000 0.000 0.255 129 G HA3 -0.159 3.801 3.960 -0.000 0.000 0.255 129 G C 0.107 175.025 174.900 0.029 0.000 1.062 129 G CA 0.351 45.469 45.100 0.029 0.000 0.815 129 G HN 0.803 nan 8.290 nan 0.000 0.497 130 V N -2.785 117.152 119.914 0.038 0.000 2.850 130 V HA 0.938 5.057 4.120 -0.000 0.000 0.315 130 V C -1.645 174.475 176.094 0.044 0.000 1.064 130 V CA -2.625 59.695 62.300 0.033 0.000 0.979 130 V CB 1.802 33.642 31.823 0.028 0.000 1.039 130 V HN 0.152 nan 8.190 nan 0.000 0.452 131 P HA 0.276 nan 4.420 nan 0.000 0.265 131 P C 0.895 178.247 177.300 0.088 0.000 1.193 131 P CA 1.509 64.641 63.100 0.053 0.000 0.765 131 P CB 0.928 32.653 31.700 0.042 0.000 0.823 132 G N 2.249 111.122 108.800 0.120 0.000 2.234 132 G HA2 -0.304 3.656 3.960 -0.000 0.000 0.235 132 G HA3 -0.304 3.656 3.960 -0.000 0.000 0.235 132 G C 1.050 176.103 174.900 0.255 0.000 0.997 132 G CA 0.474 45.721 45.100 0.245 0.000 0.623 132 G HN 0.567 nan 8.290 nan 0.000 0.514 133 E N 0.321 120.607 120.200 0.144 0.000 2.023 133 E HA -0.176 4.173 4.350 -0.000 0.000 0.196 133 E C 2.352 179.033 176.600 0.134 0.000 1.003 133 E CA 1.762 58.240 56.400 0.130 0.000 0.809 133 E CB -0.178 29.586 29.700 0.107 0.000 0.755 133 E HN 0.694 nan 8.360 nan 0.000 0.449 134 Q N -0.376 119.478 119.800 0.089 0.000 2.172 134 Q HA -0.145 4.195 4.340 -0.000 0.000 0.200 134 Q C 2.009 178.016 176.000 0.012 0.000 0.964 134 Q CA 1.169 57.006 55.803 0.057 0.000 0.855 134 Q CB 0.123 28.878 28.738 0.027 0.000 0.918 134 Q HN 0.213 nan 8.270 nan 0.000 0.444 135 E N 0.122 120.305 120.200 -0.028 0.000 2.077 135 E HA -0.127 4.223 4.350 -0.000 0.000 0.193 135 E C 0.708 177.129 176.600 -0.298 0.000 0.989 135 E CA 1.022 57.306 56.400 -0.194 0.000 0.800 135 E CB 0.008 29.535 29.700 -0.289 0.000 0.746 135 E HN 0.262 nan 8.360 nan 0.000 0.452 136 F N 0.277 120.229 119.950 0.003 0.000 2.664 136 F HA 0.349 4.876 4.527 -0.000 0.000 0.301 136 F C 0.569 176.365 175.800 -0.007 0.000 1.126 136 F CA -0.368 57.629 58.000 -0.005 0.000 1.373 136 F CB -0.206 38.785 39.000 -0.014 0.000 1.042 136 F HN -0.155 nan 8.300 nan 0.000 0.535 137 A N 0.089 122.982 122.820 0.121 0.000 2.520 137 A HA 0.412 4.732 4.320 -0.000 0.000 0.245 137 A C 1.593 179.224 177.584 0.078 0.000 1.072 137 A CA 0.662 52.762 52.037 0.106 0.000 0.761 137 A CB -0.578 18.491 19.000 0.115 0.000 1.004 137 A HN 0.927 nan 8.150 nan 0.000 0.499 138 G N 2.012 110.852 108.800 0.066 0.000 2.184 138 G HA2 -0.272 3.688 3.960 -0.000 0.000 0.264 138 G HA3 -0.272 3.688 3.960 -0.000 0.000 0.264 138 G C 0.540 175.479 174.900 0.066 0.000 0.975 138 G CA 0.751 45.882 45.100 0.052 0.000 0.642 138 G HN 0.904 nan 8.290 nan 0.000 0.536 139 R N -0.790 119.776 120.500 0.110 0.000 2.698 139 R HA 0.474 4.814 4.340 -0.000 0.000 0.422 139 R C 1.342 177.741 176.300 0.164 0.000 1.073 139 R CA 0.445 56.639 56.100 0.156 0.000 1.054 139 R CB 0.635 31.080 30.300 0.242 0.000 1.373 139 R HN 1.079 nan 8.270 nan 0.000 0.593 140 G N 0.549 109.411 108.800 0.104 0.000 2.367 140 G HA2 -0.147 3.813 3.960 -0.000 0.000 0.181 140 G HA3 -0.147 3.813 3.960 -0.000 0.000 0.181 140 G C 0.050 174.895 174.900 -0.093 0.000 1.000 140 G CA -0.712 44.436 45.100 0.081 0.000 0.693 140 G HN 0.169 nan 8.290 nan 0.000 0.480 141 I N 1.841 122.337 120.570 -0.123 0.000 2.392 141 I HA 0.652 4.822 4.170 -0.000 0.000 0.295 141 I C 0.122 175.979 176.117 -0.433 0.000 0.985 141 I CA -0.661 60.452 61.300 -0.311 0.000 1.221 141 I CB 1.871 39.751 38.000 -0.201 0.000 1.366 141 I HN 0.147 nan 8.210 nan 0.000 0.467 142 S N 4.159 119.404 115.700 -0.759 0.000 2.569 142 S HA 0.503 4.973 4.470 -0.000 0.000 0.280 142 S C -0.627 173.524 174.600 -0.748 0.000 1.111 142 S CA -0.418 57.376 58.200 -0.678 0.000 0.887 142 S CB 1.068 63.724 63.200 -0.906 0.000 1.095 142 S HN 0.467 nan 8.310 nan 0.000 0.476 143 Y N 1.216 121.468 120.300 -0.080 0.000 2.584 143 Y HA 0.423 4.973 4.550 -0.000 0.000 0.254 143 Y C 0.640 176.604 175.900 0.107 0.000 1.177 143 Y CA -0.522 57.581 58.100 0.006 0.000 1.216 143 Y CB 0.946 39.406 38.460 0.001 0.000 1.172 143 Y HN 0.617 nan 8.280 nan 0.000 0.529 144 C N -0.214 119.218 119.300 0.221 0.000 2.781 144 C HA 0.422 4.882 4.460 -0.000 0.000 0.348 144 C C 1.271 176.440 174.990 0.297 0.000 1.051 144 C CA -0.360 58.805 59.018 0.244 0.000 1.347 144 C CB -0.381 27.474 27.740 0.192 0.000 1.846 144 C HN 0.445 nan 8.230 nan 0.000 0.473 145 S N 2.428 118.286 115.700 0.264 0.000 2.356 145 S HA -0.178 4.292 4.470 -0.000 0.000 0.223 145 S C 1.865 176.485 174.600 0.034 0.000 1.032 145 S CA 1.797 60.040 58.200 0.072 0.000 1.005 145 S CB -0.154 62.976 63.200 -0.115 0.000 0.867 145 S HN 0.952 nan 8.310 nan 0.000 0.449 146 V N 1.344 121.291 119.914 0.054 0.000 2.469 146 V HA -0.223 3.897 4.120 -0.000 0.000 0.251 146 V C 2.130 178.261 176.094 0.063 0.000 1.064 146 V CA 1.904 64.238 62.300 0.056 0.000 1.066 146 V CB -0.761 31.109 31.823 0.078 0.000 0.667 146 V HN 0.695 nan 8.190 nan 0.000 0.461 147 C N 0.120 119.471 119.300 0.086 0.000 2.476 147 C HA -0.030 4.430 4.460 -0.000 0.000 0.278 147 C C 2.163 177.216 174.990 0.105 0.000 1.274 147 C CA 0.956 60.026 59.018 0.087 0.000 1.713 147 C CB -1.003 26.796 27.740 0.099 0.000 2.039 147 C HN 0.635 nan 8.230 nan 0.000 0.484 148 D N 0.435 120.955 120.400 0.199 0.000 2.379 148 D HA 0.196 4.836 4.640 -0.000 0.000 0.208 148 D C 2.000 178.483 176.300 0.306 0.000 1.065 148 D CA 0.688 54.859 54.000 0.285 0.000 0.848 148 D CB -0.251 40.798 40.800 0.416 0.000 0.949 148 D HN 0.408 nan 8.370 nan 0.000 0.509 149 A N 2.115 124.978 122.820 0.072 0.000 1.927 149 A HA -0.155 4.165 4.320 -0.000 0.000 0.220 149 A C -0.285 177.023 177.584 -0.461 0.000 1.185 149 A CA 1.389 53.336 52.037 -0.151 0.000 0.639 149 A CB -1.484 17.407 19.000 -0.183 0.000 0.820 149 A HN 0.158 nan 8.150 nan 0.000 0.451 150 P HA -0.095 nan 4.420 nan 0.000 0.223 150 P C 0.996 178.079 177.300 -0.363 0.000 1.144 150 P CA 0.760 63.318 63.100 -0.903 0.000 0.783 150 P CB -0.097 31.339 31.700 -0.439 0.000 0.771 151 L N -3.336 117.792 121.223 -0.159 0.000 2.554 151 L HA 0.061 4.400 4.340 -0.000 0.000 0.226 151 L C 0.860 177.470 176.870 -0.433 0.000 1.137 151 L CA 0.541 55.245 54.840 -0.228 0.000 0.863 151 L CB -0.385 41.548 42.059 -0.211 0.000 0.985 151 L HN -0.068 nan 8.230 nan 0.000 0.451 152 F N -0.145 119.771 119.950 -0.056 0.000 2.772 152 F HA 0.220 4.747 4.527 -0.000 0.000 0.302 152 F C 1.061 176.885 175.800 0.040 0.000 1.136 152 F CA -0.661 57.350 58.000 0.020 0.000 1.322 152 F CB 0.024 39.076 39.000 0.087 0.000 0.967 152 F HN -0.170 nan 8.300 nan 0.000 0.513 153 K N 1.359 121.831 120.400 0.119 0.000 2.484 153 K HA -0.052 4.268 4.320 -0.000 0.000 0.280 153 K C 0.659 177.326 176.600 0.111 0.000 1.013 153 K CA 0.472 56.867 56.287 0.180 0.000 1.029 153 K CB 0.141 32.743 32.500 0.171 0.000 0.902 153 K HN 0.251 nan 8.250 nan 0.000 0.481 154 N N 1.779 120.543 118.700 0.106 0.000 2.741 154 N HA -0.201 4.539 4.740 -0.000 0.000 0.251 154 N C -0.905 174.649 175.510 0.074 0.000 1.112 154 N CA 1.150 54.241 53.050 0.068 0.000 0.750 154 N CB -0.802 37.711 38.487 0.043 0.000 1.119 154 N HN 0.624 nan 8.380 nan 0.000 0.561 155 R N -0.750 119.822 120.500 0.120 0.000 2.943 155 R HA 0.742 5.082 4.340 -0.000 0.000 0.246 155 R C -0.145 176.237 176.300 0.136 0.000 1.201 155 R CA -0.819 55.369 56.100 0.147 0.000 1.056 155 R CB 1.332 31.774 30.300 0.237 0.000 1.243 155 R HN -0.121 nan 8.270 nan 0.000 0.498 156 V N 1.845 121.841 119.914 0.137 0.000 2.513 156 V HA 0.528 4.648 4.120 -0.000 0.000 0.299 156 V C -0.302 175.863 176.094 0.119 0.000 1.035 156 V CA -0.545 61.806 62.300 0.086 0.000 0.889 156 V CB 1.558 33.436 31.823 0.092 0.000 0.988 156 V HN 0.603 nan 8.190 nan 0.000 0.440 157 V N 1.418 121.370 119.914 0.062 0.000 3.159 157 V HA 1.060 5.180 4.120 -0.000 0.000 0.308 157 V C -0.415 175.751 176.094 0.120 0.000 1.190 157 V CA -0.894 61.446 62.300 0.067 0.000 1.037 157 V CB 1.969 33.775 31.823 -0.029 0.000 1.060 157 V HN 1.175 nan 8.190 nan 0.000 0.437 158 A N 1.659 124.569 122.820 0.151 0.000 2.355 158 A HA 0.907 5.227 4.320 -0.000 0.000 0.317 158 A C -0.875 176.800 177.584 0.151 0.000 1.094 158 A CA -0.729 51.419 52.037 0.185 0.000 0.764 158 A CB 1.849 20.941 19.000 0.153 0.000 1.230 158 A HN 1.431 nan 8.150 nan 0.000 0.448 159 V N 3.366 123.357 119.914 0.128 0.000 2.417 159 V HA 0.415 4.535 4.120 -0.000 0.000 0.291 159 V C -0.410 175.749 176.094 0.109 0.000 1.024 159 V CA -0.201 62.163 62.300 0.107 0.000 0.861 159 V CB 1.398 33.241 31.823 0.033 0.000 0.985 159 V HN 0.737 nan 8.190 nan 0.000 0.436 160 I N 4.266 124.892 120.570 0.094 0.000 2.339 160 I HA 0.853 5.023 4.170 -0.000 0.000 0.290 160 I C 0.600 176.780 176.117 0.105 0.000 0.994 160 I CA 0.037 61.399 61.300 0.102 0.000 1.191 160 I CB 1.597 39.640 38.000 0.071 0.000 1.343 160 I HN 0.855 nan 8.210 nan 0.000 0.458 161 G N 3.349 112.236 108.800 0.144 0.000 2.353 161 G HA2 0.334 4.294 3.960 -0.000 0.000 0.308 161 G HA3 0.334 4.294 3.960 -0.000 0.000 0.308 161 G C -0.246 174.631 174.900 -0.040 0.000 1.418 161 G CA -0.182 44.975 45.100 0.096 0.000 0.966 161 G HN 0.781 nan 8.290 nan 0.000 0.638 162 G N -1.097 107.539 108.800 -0.274 0.000 3.581 162 G HA2 0.649 4.609 3.960 -0.000 0.000 0.248 162 G HA3 0.649 4.609 3.960 -0.000 0.000 0.248 162 G C 0.655 175.447 174.900 -0.179 0.000 1.037 162 G CA 1.240 46.030 45.100 -0.516 0.000 0.902 162 G HN 1.409 nan 8.290 nan 0.000 0.512 163 G N -0.014 108.742 108.800 -0.073 0.000 2.531 163 G HA2 0.396 4.356 3.960 -0.000 0.000 0.281 163 G HA3 0.396 4.356 3.960 -0.000 0.000 0.281 163 G C 0.342 175.266 174.900 0.040 0.000 1.382 163 G CA -0.084 45.028 45.100 0.019 0.000 1.045 163 G HN -0.090 nan 8.290 nan 0.000 0.533 164 D N -0.338 120.133 120.400 0.119 0.000 2.144 164 D HA -0.142 4.498 4.640 -0.000 0.000 0.199 164 D C 2.856 179.186 176.300 0.050 0.000 0.984 164 D CA 1.779 55.899 54.000 0.200 0.000 0.834 164 D CB -0.171 40.828 40.800 0.332 0.000 0.955 164 D HN 0.342 nan 8.370 nan 0.000 0.465 165 S N 0.606 116.348 115.700 0.070 0.000 2.383 165 S HA -0.055 4.415 4.470 -0.000 0.000 0.227 165 S C 2.177 176.772 174.600 -0.010 0.000 1.026 165 S CA 1.104 59.335 58.200 0.052 0.000 0.981 165 S CB -0.256 63.028 63.200 0.140 0.000 0.818 165 S HN 0.238 nan 8.310 nan 0.000 0.472 166 A N 2.187 124.995 122.820 -0.021 0.000 1.898 166 A HA 0.154 4.474 4.320 -0.000 0.000 0.216 166 A C 2.319 179.812 177.584 -0.151 0.000 1.181 166 A CA 1.206 53.205 52.037 -0.064 0.000 0.620 166 A CB -0.710 18.255 19.000 -0.058 0.000 0.819 166 A HN 0.461 nan 8.150 nan 0.000 0.442 167 L N -0.351 120.747 121.223 -0.209 0.000 2.027 167 L HA -0.155 4.185 4.340 -0.000 0.000 0.206 167 L C 2.500 179.192 176.870 -0.298 0.000 1.074 167 L CA 2.350 57.024 54.840 -0.277 0.000 0.745 167 L CB -1.337 40.583 42.059 -0.233 0.000 0.898 167 L HN 0.656 nan 8.230 nan 0.000 0.433 168 E N -0.447 119.514 120.200 -0.398 0.000 2.150 168 E HA -0.157 4.193 4.350 -0.000 0.000 0.193 168 E C 2.121 178.583 176.600 -0.231 0.000 0.985 168 E CA 1.039 57.184 56.400 -0.426 0.000 0.814 168 E CB -0.061 29.353 29.700 -0.478 0.000 0.752 168 E HN 0.455 nan 8.360 nan 0.000 0.466 169 G N 0.633 109.329 108.800 -0.173 0.000 2.402 169 G HA2 -0.253 3.707 3.960 -0.000 0.000 0.216 169 G HA3 -0.253 3.707 3.960 -0.000 0.000 0.216 169 G C 1.648 176.432 174.900 -0.193 0.000 1.162 169 G CA 0.795 45.803 45.100 -0.154 0.000 0.777 169 G HN 0.398 nan 8.290 nan 0.000 0.539 170 A N 0.832 123.550 122.820 -0.169 0.000 1.933 170 A HA -0.050 4.270 4.320 -0.000 0.000 0.218 170 A C 2.154 179.659 177.584 -0.131 0.000 1.175 170 A CA 2.075 54.026 52.037 -0.144 0.000 0.628 170 A CB -0.464 18.481 19.000 -0.093 0.000 0.814 170 A HN 0.526 nan 8.150 nan 0.000 0.444 171 E N -0.053 120.063 120.200 -0.141 0.000 2.051 171 E HA -0.176 4.174 4.350 -0.000 0.000 0.192 171 E C 1.850 178.386 176.600 -0.106 0.000 0.991 171 E CA 1.397 57.724 56.400 -0.122 0.000 0.799 171 E CB -0.271 29.341 29.700 -0.147 0.000 0.748 171 E HN 0.651 nan 8.360 nan 0.000 0.449 172 I N 0.795 121.304 120.570 -0.102 0.000 2.179 172 I HA -0.279 3.890 4.170 -0.000 0.000 0.242 172 I C 2.463 178.588 176.117 0.013 0.000 1.088 172 I CA 0.914 62.192 61.300 -0.037 0.000 1.357 172 I CB -0.213 37.781 38.000 -0.011 0.000 1.051 172 I HN 0.202 nan 8.210 nan 0.000 0.409 173 L N 0.540 121.717 121.223 -0.077 0.000 2.131 173 L HA -0.199 4.141 4.340 -0.000 0.000 0.210 173 L C 2.751 179.602 176.870 -0.032 0.000 1.092 173 L CA 1.537 56.330 54.840 -0.077 0.000 0.759 173 L CB -0.600 41.275 42.059 -0.306 0.000 0.903 173 L HN 0.383 nan 8.230 nan 0.000 0.435 174 S N -1.919 113.736 115.700 -0.075 0.000 2.442 174 S HA -0.139 4.331 4.470 -0.000 0.000 0.236 174 S C 1.899 176.445 174.600 -0.090 0.000 1.007 174 S CA 1.323 59.474 58.200 -0.080 0.000 0.965 174 S CB -0.285 62.861 63.200 -0.091 0.000 0.773 174 S HN 0.332 nan 8.310 nan 0.000 0.504 175 S N -0.099 115.525 115.700 -0.126 0.000 2.527 175 S HA 0.256 4.725 4.470 -0.000 0.000 0.222 175 S C 0.691 175.073 174.600 -0.362 0.000 0.985 175 S CA 0.246 58.290 58.200 -0.260 0.000 0.921 175 S CB -0.231 62.744 63.200 -0.375 0.000 0.772 175 S HN 0.709 nan 8.310 nan 0.000 0.529 176 Y N 0.851 121.127 120.300 -0.041 0.000 2.678 176 Y HA 0.347 4.897 4.550 -0.000 0.000 0.274 176 Y C 1.334 177.236 175.900 0.002 0.000 1.114 176 Y CA -0.232 57.862 58.100 -0.011 0.000 1.274 176 Y CB -0.363 38.103 38.460 0.011 0.000 1.438 176 Y HN 0.002 nan 8.280 nan 0.000 0.493 177 S N 0.262 116.062 115.700 0.166 0.000 2.603 177 S HA 0.069 4.539 4.470 -0.000 0.000 0.268 177 S C 1.173 175.789 174.600 0.026 0.000 1.317 177 S CA 0.105 58.364 58.200 0.099 0.000 1.012 177 S CB 1.339 64.577 63.200 0.064 0.000 0.926 177 S HN 0.269 nan 8.310 nan 0.000 0.539 178 T N 1.599 116.165 114.554 0.021 0.000 2.777 178 T HA -0.002 4.348 4.350 -0.000 0.000 0.266 178 T C 0.693 175.357 174.700 -0.061 0.000 1.040 178 T CA 1.219 63.311 62.100 -0.013 0.000 1.141 178 T CB -0.060 68.809 68.868 0.001 0.000 0.868 178 T HN 0.460 nan 8.240 nan 0.000 0.444 179 K N 0.396 120.742 120.400 -0.091 0.000 2.523 179 K HA 0.533 4.853 4.320 -0.000 0.000 0.257 179 K C -2.191 174.263 176.600 -0.243 0.000 0.932 179 K CA -0.532 55.637 56.287 -0.198 0.000 0.812 179 K CB 2.419 34.753 32.500 -0.276 0.000 1.326 179 K HN -0.161 nan 8.250 nan 0.000 0.433 180 V N 4.048 123.792 119.914 -0.284 0.000 2.483 180 V HA 0.377 4.497 4.120 -0.000 0.000 0.297 180 V C -1.350 174.605 176.094 -0.231 0.000 1.027 180 V CA -0.833 61.340 62.300 -0.213 0.000 0.855 180 V CB 1.067 32.818 31.823 -0.119 0.000 0.995 180 V HN 0.619 nan 8.190 nan 0.000 0.424 181 Y N 4.724 125.051 120.300 0.044 0.000 2.326 181 Y HA 0.598 5.148 4.550 -0.000 0.000 0.337 181 Y C -0.056 175.906 175.900 0.103 0.000 1.023 181 Y CA -0.848 57.300 58.100 0.081 0.000 1.143 181 Y CB 1.580 40.079 38.460 0.065 0.000 1.183 181 Y HN 0.523 nan 8.280 nan 0.000 0.485 182 L N 6.028 127.446 121.223 0.325 0.000 2.277 182 L HA 0.562 4.902 4.340 -0.000 0.000 0.284 182 L C -1.088 175.974 176.870 0.320 0.000 1.028 182 L CA -0.529 54.474 54.840 0.271 0.000 0.835 182 L CB 0.025 42.238 42.059 0.258 0.000 1.215 182 L HN 0.486 nan 8.230 nan 0.000 0.425 183 I N 5.010 125.730 120.570 0.249 0.000 2.336 183 I HA 0.386 4.555 4.170 -0.000 0.000 0.292 183 I C -0.837 175.433 176.117 0.255 0.000 0.991 183 I CA -0.576 60.849 61.300 0.208 0.000 1.227 183 I CB 1.244 39.319 38.000 0.125 0.000 1.366 183 I HN 0.633 nan 8.210 nan 0.000 0.466 184 H N 5.273 124.382 119.070 0.065 0.000 2.974 184 H HA 0.367 4.923 4.556 -0.000 0.000 0.366 184 H C 0.266 175.554 175.328 -0.066 0.000 1.155 184 H CA -1.199 54.858 56.048 0.014 0.000 1.186 184 H CB 1.594 31.360 29.762 0.007 0.000 1.799 184 H HN 0.570 nan 8.280 nan 0.000 0.541 185 R N 2.338 122.571 120.500 -0.446 0.000 2.235 185 R HA 0.159 4.499 4.340 -0.000 0.000 0.213 185 R C -0.129 175.901 176.300 -0.451 0.000 1.059 185 R CA 0.219 56.100 56.100 -0.366 0.000 0.997 185 R CB 0.205 30.372 30.300 -0.221 0.000 0.884 185 R HN 0.175 nan 8.270 nan 0.000 0.462 186 R N 1.027 121.050 120.500 -0.795 0.000 2.608 186 R HA 0.083 4.423 4.340 -0.000 0.000 0.255 186 R C 0.272 176.374 176.300 -0.330 0.000 1.086 186 R CA -0.711 55.116 56.100 -0.455 0.000 1.125 186 R CB 0.311 30.399 30.300 -0.353 0.000 1.193 186 R HN -0.019 nan 8.270 nan 0.000 0.553 187 D N -0.179 120.100 120.400 -0.203 0.000 2.269 187 D HA -0.072 4.567 4.640 -0.000 0.000 0.208 187 D C -0.155 176.027 176.300 -0.196 0.000 0.963 187 D CA 0.968 54.870 54.000 -0.163 0.000 0.864 187 D CB 0.486 41.229 40.800 -0.095 0.000 0.936 187 D HN 0.601 nan 8.370 nan 0.000 0.505 188 T N -3.669 110.773 114.554 -0.187 0.000 2.883 188 T HA 0.526 4.876 4.350 -0.000 0.000 0.296 188 T C -0.389 174.218 174.700 -0.155 0.000 1.117 188 T CA -0.971 61.017 62.100 -0.186 0.000 1.006 188 T CB 0.954 69.800 68.868 -0.038 0.000 1.191 188 T HN -0.155 nan 8.240 nan 0.000 0.508 189 F N 1.418 121.381 119.950 0.020 0.000 2.379 189 F HA 0.471 4.998 4.527 -0.000 0.000 0.332 189 F C 1.765 177.549 175.800 -0.026 0.000 1.096 189 F CA -1.104 56.856 58.000 -0.067 0.000 1.105 189 F CB 1.558 40.445 39.000 -0.188 0.000 1.189 189 F HN 0.786 nan 8.300 nan 0.000 0.515 190 K N 0.805 121.298 120.400 0.154 0.000 2.374 190 K HA 0.551 4.871 4.320 -0.000 0.000 0.196 190 K C 0.402 177.052 176.600 0.085 0.000 1.023 190 K CA -0.004 56.348 56.287 0.108 0.000 1.103 190 K CB 0.199 32.760 32.500 0.102 0.000 0.848 190 K HN 0.504 nan 8.250 nan 0.000 0.528 191 A N 1.780 124.654 122.820 0.089 0.000 2.346 191 A HA 0.103 4.423 4.320 -0.000 0.000 0.252 191 A C -0.315 177.298 177.584 0.049 0.000 1.089 191 A CA -0.450 51.638 52.037 0.085 0.000 0.797 191 A CB 0.133 19.188 19.000 0.093 0.000 1.047 191 A HN 0.404 nan 8.150 nan 0.000 0.494 192 Q N 0.630 120.413 119.800 -0.028 0.000 2.283 192 Q HA 0.008 4.348 4.340 -0.000 0.000 0.301 192 Q C -1.611 174.341 176.000 -0.080 0.000 1.063 192 Q CA -0.841 54.871 55.803 -0.153 0.000 0.952 192 Q CB 0.081 28.539 28.738 -0.466 0.000 1.166 192 Q HN 0.456 nan 8.270 nan 0.000 0.381 193 P HA -0.212 nan 4.420 nan 0.000 0.217 193 P C 1.051 178.358 177.300 0.011 0.000 1.148 193 P CA 0.884 63.991 63.100 0.012 0.000 0.828 193 P CB 0.111 31.817 31.700 0.011 0.000 0.783 194 I N -1.680 118.854 120.570 -0.060 0.000 2.208 194 I HA -0.271 3.899 4.170 -0.000 0.000 0.245 194 I C 1.843 178.011 176.117 0.085 0.000 1.097 194 I CA 1.722 63.004 61.300 -0.031 0.000 1.363 194 I CB -0.903 37.034 38.000 -0.104 0.000 1.051 194 I HN -0.095 nan 8.210 nan 0.000 0.413 195 Y N 0.156 120.448 120.300 -0.013 0.000 2.181 195 Y HA -0.141 4.409 4.550 -0.000 0.000 0.288 195 Y C 2.709 178.592 175.900 -0.027 0.000 1.146 195 Y CA 1.388 59.468 58.100 -0.033 0.000 1.164 195 Y CB -1.454 36.971 38.460 -0.059 0.000 0.982 195 Y HN 0.039 nan 8.280 nan 0.000 0.515 196 V N 0.052 120.055 119.914 0.148 0.000 2.295 196 V HA -0.232 3.887 4.120 -0.000 0.000 0.246 196 V C 2.311 178.527 176.094 0.205 0.000 1.049 196 V CA 1.974 64.351 62.300 0.128 0.000 1.024 196 V CB -0.467 31.437 31.823 0.136 0.000 0.648 196 V HN 0.267 nan 8.190 nan 0.000 0.447 197 E N 0.196 120.484 120.200 0.146 0.000 2.077 197 E HA -0.157 4.192 4.350 -0.000 0.000 0.193 197 E C 2.351 179.001 176.600 0.083 0.000 0.989 197 E CA 1.806 58.275 56.400 0.115 0.000 0.800 197 E CB -0.761 28.986 29.700 0.077 0.000 0.746 197 E HN 0.597 nan 8.360 nan 0.000 0.452 198 T N 1.339 115.943 114.554 0.083 0.000 2.674 198 T HA -0.106 4.244 4.350 -0.000 0.000 0.265 198 T C 2.154 176.870 174.700 0.027 0.000 1.039 198 T CA 1.522 63.653 62.100 0.052 0.000 1.150 198 T CB -0.308 68.603 68.868 0.072 0.000 0.864 198 T HN -0.024 nan 8.240 nan 0.000 0.427 199 V N 1.529 121.473 119.914 0.051 0.000 2.407 199 V HA -0.151 3.969 4.120 -0.000 0.000 0.248 199 V C 2.465 178.538 176.094 -0.035 0.000 1.055 199 V CA 1.529 63.844 62.300 0.025 0.000 1.049 199 V CB -0.578 31.292 31.823 0.078 0.000 0.662 199 V HN 0.441 nan 8.190 nan 0.000 0.455 200 K N 0.455 120.850 120.400 -0.008 0.000 2.113 200 K HA -0.288 4.032 4.320 -0.000 0.000 0.208 200 K C 2.224 178.707 176.600 -0.196 0.000 1.047 200 K CA 1.945 58.092 56.287 -0.234 0.000 0.928 200 K CB -0.161 32.311 32.500 -0.047 0.000 0.716 200 K HN 0.370 nan 8.250 nan 0.000 0.446 201 K N 0.731 121.074 120.400 -0.094 0.000 2.283 201 K HA -0.062 4.258 4.320 -0.000 0.000 0.202 201 K C -0.193 176.351 176.600 -0.093 0.000 1.048 201 K CA 0.664 56.904 56.287 -0.079 0.000 0.948 201 K CB 0.230 32.703 32.500 -0.045 0.000 0.742 201 K HN -0.078 nan 8.250 nan 0.000 0.458 202 K N 1.806 122.142 120.400 -0.106 0.000 2.447 202 K HA -0.024 4.296 4.320 -0.000 0.000 0.281 202 K C -1.805 174.725 176.600 -0.116 0.000 1.031 202 K CA -1.055 55.170 56.287 -0.103 0.000 1.019 202 K CB 0.686 33.125 32.500 -0.102 0.000 0.918 202 K HN 0.130 nan 8.250 nan 0.000 0.476 203 P HA -0.126 nan 4.420 nan 0.000 0.221 203 P C 0.334 177.576 177.300 -0.097 0.000 1.150 203 P CA 1.118 64.164 63.100 -0.089 0.000 0.800 203 P CB 0.305 31.964 31.700 -0.068 0.000 0.787 204 N N -0.292 118.347 118.700 -0.102 0.000 2.235 204 N HA 0.065 4.804 4.740 -0.000 0.000 0.209 204 N C -0.295 175.131 175.510 -0.141 0.000 1.122 204 N CA -0.254 52.727 53.050 -0.114 0.000 0.845 204 N CB -0.149 38.280 38.487 -0.098 0.000 1.004 204 N HN -0.039 nan 8.380 nan 0.000 0.499 205 V N 0.736 120.567 119.914 -0.139 0.000 2.459 205 V HA 0.326 4.445 4.120 -0.000 0.000 0.295 205 V C -0.251 175.765 176.094 -0.130 0.000 1.029 205 V CA -0.865 61.359 62.300 -0.126 0.000 0.874 205 V CB 1.863 33.628 31.823 -0.097 0.000 0.985 205 V HN 0.231 nan 8.190 nan 0.000 0.438 206 E N 3.981 124.157 120.200 -0.040 0.000 2.155 206 E HA 0.435 4.785 4.350 -0.000 0.000 0.264 206 E C -1.368 175.432 176.600 0.332 0.000 0.886 206 E CA -0.684 55.761 56.400 0.075 0.000 0.752 206 E CB 0.949 30.720 29.700 0.117 0.000 1.133 206 E HN 0.442 nan 8.360 nan 0.000 0.414 207 F N 3.086 123.136 119.950 0.166 0.000 2.484 207 F HA 0.182 4.708 4.527 -0.000 0.000 0.360 207 F C 0.415 176.337 175.800 0.204 0.000 1.101 207 F CA -0.816 57.334 58.000 0.249 0.000 1.251 207 F CB 1.318 40.487 39.000 0.281 0.000 1.132 207 F HN 0.200 nan 8.300 nan 0.000 0.570 208 V N 6.195 126.333 119.914 0.373 0.000 2.383 208 V HA 0.246 4.366 4.120 -0.000 0.000 0.261 208 V C 0.099 176.260 176.094 0.111 0.000 0.987 208 V CA -0.453 61.971 62.300 0.206 0.000 0.853 208 V CB 0.471 32.396 31.823 0.171 0.000 1.095 208 V HN 0.539 nan 8.190 nan 0.000 0.461 209 L N 2.019 123.265 121.223 0.039 0.000 2.469 209 L HA 0.517 4.856 4.340 -0.000 0.000 0.253 209 L C 1.130 177.944 176.870 -0.094 0.000 1.143 209 L CA -0.456 54.318 54.840 -0.110 0.000 0.804 209 L CB 0.342 42.265 42.059 -0.226 0.000 1.214 209 L HN 0.569 nan 8.230 nan 0.000 0.476 210 N N -0.023 118.581 118.700 -0.160 0.000 2.721 210 N HA -0.172 4.568 4.740 -0.000 0.000 0.249 210 N C -0.900 174.554 175.510 -0.092 0.000 1.072 210 N CA 0.827 53.798 53.050 -0.133 0.000 0.710 210 N CB -0.953 37.480 38.487 -0.090 0.000 0.993 210 N HN 0.531 nan 8.380 nan 0.000 0.547 211 S N -0.848 114.801 115.700 -0.084 0.000 2.570 211 S HA 0.788 5.258 4.470 -0.000 0.000 0.286 211 S C 0.073 174.650 174.600 -0.039 0.000 1.099 211 S CA -0.696 57.476 58.200 -0.047 0.000 0.913 211 S CB 3.211 66.399 63.200 -0.020 0.000 1.085 211 S HN 0.236 nan 8.310 nan 0.000 0.480 212 V N -0.822 119.075 119.914 -0.030 0.000 2.962 212 V HA 0.814 4.934 4.120 -0.000 0.000 0.313 212 V C -0.687 175.399 176.094 -0.012 0.000 1.099 212 V CA -0.880 61.410 62.300 -0.018 0.000 0.971 212 V CB 1.525 33.335 31.823 -0.023 0.000 1.028 212 V HN 0.560 nan 8.190 nan 0.000 0.430 213 V N 3.892 123.804 119.914 -0.003 0.000 2.432 213 V HA 0.404 4.524 4.120 -0.000 0.000 0.275 213 V C 0.978 177.068 176.094 -0.007 0.000 1.043 213 V CA -0.377 61.917 62.300 -0.009 0.000 0.925 213 V CB 1.237 33.057 31.823 -0.004 0.000 0.985 213 V HN 0.999 nan 8.190 nan 0.000 0.466 214 K N 2.963 123.356 120.400 -0.012 0.000 2.242 214 K HA 0.244 4.564 4.320 -0.000 0.000 0.200 214 K C 0.535 177.136 176.600 0.002 0.000 1.050 214 K CA 0.474 56.757 56.287 -0.006 0.000 0.981 214 K CB 0.734 33.228 32.500 -0.010 0.000 0.795 214 K HN 0.791 nan 8.250 nan 0.000 0.477 215 E N -0.216 119.983 120.200 -0.003 0.000 2.375 215 E HA 0.362 4.712 4.350 -0.000 0.000 0.280 215 E C -1.582 175.012 176.600 -0.010 0.000 0.972 215 E CA -0.426 55.979 56.400 0.007 0.000 0.782 215 E CB 1.708 31.414 29.700 0.010 0.000 1.229 215 E HN -0.084 nan 8.360 nan 0.000 0.439 216 I N 4.262 124.835 120.570 0.004 0.000 2.382 216 I HA 0.356 4.526 4.170 -0.000 0.000 0.286 216 I C -0.360 175.717 176.117 -0.067 0.000 1.002 216 I CA -0.501 60.766 61.300 -0.056 0.000 1.135 216 I CB 1.219 39.194 38.000 -0.043 0.000 1.288 216 I HN 0.416 nan 8.210 nan 0.000 0.448 217 K N 4.819 125.117 120.400 -0.169 0.000 2.346 217 K HA 1.005 5.325 4.320 -0.000 0.000 0.238 217 K C -0.340 176.009 176.600 -0.418 0.000 1.039 217 K CA -0.913 55.287 56.287 -0.144 0.000 0.861 217 K CB 2.912 35.411 32.500 -0.001 0.000 1.278 217 K HN 0.624 nan 8.250 nan 0.000 0.460 218 G N -0.227 108.465 108.800 -0.179 0.000 2.336 218 G HA2 0.095 4.055 3.960 -0.000 0.000 0.286 218 G HA3 0.095 4.055 3.960 -0.000 0.000 0.286 218 G C -1.300 173.735 174.900 0.225 0.000 1.269 218 G CA 0.110 45.131 45.100 -0.132 0.000 0.873 218 G HN 0.649 nan 8.290 nan 0.000 0.494 219 D N -0.992 119.539 120.400 0.218 0.000 3.012 219 D HA 0.246 4.886 4.640 -0.000 0.000 0.230 219 D C 1.959 178.414 176.300 0.258 0.000 1.477 219 D CA 0.409 54.536 54.000 0.211 0.000 1.329 219 D CB 0.330 41.194 40.800 0.106 0.000 0.951 219 D HN 0.263 nan 8.370 nan 0.000 0.224 220 K N -0.379 120.127 120.400 0.176 0.000 2.243 220 K HA 0.148 4.468 4.320 -0.000 0.000 0.201 220 K C 0.471 177.216 176.600 0.242 0.000 1.051 220 K CA 0.529 56.904 56.287 0.147 0.000 0.970 220 K CB 0.910 33.457 32.500 0.079 0.000 0.755 220 K HN 0.241 nan 8.250 nan 0.000 0.465 221 V N -3.211 116.859 119.914 0.260 0.000 3.167 221 V HA 0.373 4.492 4.120 -0.000 0.000 0.310 221 V C 0.109 176.194 176.094 -0.015 0.000 1.207 221 V CA -1.344 61.091 62.300 0.226 0.000 1.059 221 V CB 1.694 33.578 31.823 0.102 0.000 1.079 221 V HN -0.297 nan 8.190 nan 0.000 0.446 222 V N 1.915 121.698 119.914 -0.219 0.000 2.617 222 V HA 0.182 4.302 4.120 -0.000 0.000 0.304 222 V C 1.072 177.029 176.094 -0.230 0.000 1.040 222 V CA 0.677 62.688 62.300 -0.482 0.000 1.149 222 V CB 0.475 32.113 31.823 -0.308 0.000 0.914 222 V HN 1.041 nan 8.190 nan 0.000 0.487 223 K N 2.969 123.222 120.400 -0.245 0.000 2.511 223 K HA 0.316 4.636 4.320 -0.000 0.000 0.209 223 K C 0.173 176.721 176.600 -0.086 0.000 1.301 223 K CA -0.046 56.177 56.287 -0.107 0.000 0.967 223 K CB 1.178 33.637 32.500 -0.069 0.000 1.109 223 K HN 0.678 nan 8.250 nan 0.000 0.561 224 Q N 0.620 120.341 119.800 -0.131 0.000 2.482 224 Q HA 0.335 4.674 4.340 -0.000 0.000 0.286 224 Q C -1.636 174.297 176.000 -0.111 0.000 1.007 224 Q CA -0.878 54.869 55.803 -0.093 0.000 0.801 224 Q CB 3.287 31.983 28.738 -0.071 0.000 1.455 224 Q HN -0.006 nan 8.270 nan 0.000 0.398 225 V N -1.455 118.404 119.914 -0.091 0.000 2.540 225 V HA 0.735 4.855 4.120 -0.000 0.000 0.302 225 V C -0.556 175.489 176.094 -0.082 0.000 1.035 225 V CA -0.788 61.460 62.300 -0.086 0.000 0.873 225 V CB 1.558 33.334 31.823 -0.079 0.000 0.992 225 V HN 0.486 nan 8.190 nan 0.000 0.428 226 V N 5.000 124.878 119.914 -0.061 0.000 2.407 226 V HA 0.586 4.706 4.120 -0.000 0.000 0.278 226 V C 0.017 176.081 176.094 -0.051 0.000 1.037 226 V CA -0.301 61.967 62.300 -0.053 0.000 0.900 226 V CB 1.548 33.350 31.823 -0.034 0.000 0.983 226 V HN 0.796 nan 8.190 nan 0.000 0.459 227 V N 4.292 124.170 119.914 -0.060 0.000 2.604 227 V HA 0.459 4.579 4.120 -0.000 0.000 0.305 227 V C -0.179 175.890 176.094 -0.042 0.000 1.043 227 V CA -0.698 61.571 62.300 -0.052 0.000 0.888 227 V CB 2.011 33.791 31.823 -0.072 0.000 0.995 227 V HN 0.932 nan 8.190 nan 0.000 0.429 228 E N 3.865 124.046 120.200 -0.032 0.000 2.151 228 E HA 0.246 4.595 4.350 -0.000 0.000 0.275 228 E C -0.730 175.852 176.600 -0.030 0.000 0.936 228 E CA -0.589 55.794 56.400 -0.029 0.000 0.777 228 E CB 1.108 30.794 29.700 -0.024 0.000 1.108 228 E HN 0.704 nan 8.360 nan 0.000 0.401 229 N N 5.410 124.094 118.700 -0.028 0.000 2.408 229 N HA 0.067 4.807 4.740 -0.000 0.000 0.257 229 N C 0.862 176.354 175.510 -0.031 0.000 1.064 229 N CA -0.031 53.002 53.050 -0.028 0.000 0.952 229 N CB 0.852 39.326 38.487 -0.021 0.000 1.093 229 N HN 0.645 nan 8.380 nan 0.000 0.490 230 L N 3.039 124.238 121.223 -0.040 0.000 2.376 230 L HA -0.068 4.272 4.340 -0.000 0.000 0.219 230 L C 2.056 178.904 176.870 -0.036 0.000 1.133 230 L CA 0.795 55.611 54.840 -0.040 0.000 0.816 230 L CB -0.027 42.000 42.059 -0.053 0.000 0.933 230 L HN 0.509 nan 8.230 nan 0.000 0.449 231 K N -0.236 120.143 120.400 -0.034 0.000 2.057 231 K HA 0.031 4.351 4.320 -0.000 0.000 0.209 231 K C 1.841 178.429 176.600 -0.020 0.000 1.028 231 K CA 1.166 57.437 56.287 -0.028 0.000 0.950 231 K CB -0.276 32.208 32.500 -0.027 0.000 0.784 231 K HN 0.015 nan 8.250 nan 0.000 0.448 232 T N 0.536 115.079 114.554 -0.017 0.000 3.139 232 T HA -0.027 4.323 4.350 -0.000 0.000 0.267 232 T C 1.187 175.880 174.700 -0.013 0.000 1.164 232 T CA 0.954 63.047 62.100 -0.012 0.000 1.075 232 T CB -0.396 68.467 68.868 -0.009 0.000 0.904 232 T HN 0.652 nan 8.240 nan 0.000 0.540 233 G N 1.813 110.603 108.800 -0.016 0.000 2.343 233 G HA2 -0.356 3.604 3.960 -0.000 0.000 0.264 233 G HA3 -0.356 3.604 3.960 -0.000 0.000 0.264 233 G C 0.107 174.998 174.900 -0.015 0.000 0.989 233 G CA 0.629 45.720 45.100 -0.015 0.000 0.627 233 G HN 0.654 nan 8.290 nan 0.000 0.549 234 E N 0.804 120.996 120.200 -0.015 0.000 2.452 234 E HA 0.256 4.606 4.350 -0.000 0.000 0.261 234 E C 0.058 176.646 176.600 -0.020 0.000 0.987 234 E CA -0.138 56.253 56.400 -0.015 0.000 0.926 234 E CB 0.068 29.760 29.700 -0.013 0.000 0.934 234 E HN 0.256 nan 8.360 nan 0.000 0.452 235 I N 4.991 125.549 120.570 -0.020 0.000 2.362 235 I HA 0.304 4.474 4.170 -0.000 0.000 0.289 235 I C 0.123 176.223 176.117 -0.028 0.000 0.994 235 I CA -0.407 60.878 61.300 -0.024 0.000 1.158 235 I CB 1.340 39.328 38.000 -0.019 0.000 1.315 235 I HN 0.552 nan 8.210 nan 0.000 0.451 236 K N 5.506 125.883 120.400 -0.040 0.000 2.482 236 K HA 0.534 4.854 4.320 -0.000 0.000 0.257 236 K C -1.042 175.519 176.600 -0.065 0.000 0.969 236 K CA -0.598 55.660 56.287 -0.049 0.000 0.842 236 K CB 2.645 35.111 32.500 -0.056 0.000 1.359 236 K HN 0.525 nan 8.250 nan 0.000 0.441 237 E N 2.777 122.939 120.200 -0.064 0.000 2.171 237 E HA 0.347 4.697 4.350 -0.000 0.000 0.271 237 E C -1.003 175.538 176.600 -0.098 0.000 0.916 237 E CA -0.755 55.602 56.400 -0.072 0.000 0.774 237 E CB 1.818 31.490 29.700 -0.047 0.000 1.128 237 E HN 0.361 nan 8.360 nan 0.000 0.403 238 L N 2.926 124.067 121.223 -0.137 0.000 2.341 238 L HA 0.382 4.722 4.340 -0.000 0.000 0.278 238 L C -0.215 176.610 176.870 -0.074 0.000 1.005 238 L CA -1.065 53.665 54.840 -0.183 0.000 0.818 238 L CB 1.331 43.117 42.059 -0.455 0.000 1.259 238 L HN 0.328 nan 8.230 nan 0.000 0.418 239 N N 3.156 121.859 118.700 0.005 0.000 2.458 239 N HA 0.440 5.180 4.740 -0.000 0.000 0.270 239 N C -0.606 174.964 175.510 0.101 0.000 1.102 239 N CA -0.059 53.012 53.050 0.036 0.000 0.967 239 N CB 1.969 40.484 38.487 0.046 0.000 1.078 239 N HN 0.394 nan 8.380 nan 0.000 0.471 240 V N -0.113 119.841 119.914 0.067 0.000 3.049 240 V HA 0.480 4.600 4.120 -0.000 0.000 0.309 240 V C 0.224 176.359 176.094 0.067 0.000 1.148 240 V CA -0.944 61.419 62.300 0.105 0.000 0.990 240 V CB 2.103 33.998 31.823 0.119 0.000 1.039 240 V HN 0.441 nan 8.190 nan 0.000 0.430 241 N N 1.325 120.098 118.700 0.122 0.000 2.388 241 N HA 0.483 5.223 4.740 -0.000 0.000 0.176 241 N C 0.523 176.178 175.510 0.242 0.000 1.062 241 N CA 0.904 54.056 53.050 0.170 0.000 0.895 241 N CB 0.656 39.290 38.487 0.244 0.000 1.018 241 N HN 1.123 nan 8.380 nan 0.000 0.456 242 G N -0.473 108.407 108.800 0.132 0.000 2.696 242 G HA2 0.551 4.510 3.960 -0.000 0.000 0.295 242 G HA3 0.551 4.510 3.960 -0.000 0.000 0.295 242 G C -1.724 173.074 174.900 -0.169 0.000 1.398 242 G CA -0.340 44.705 45.100 -0.092 0.000 0.920 242 G HN -0.101 nan 8.290 nan 0.000 0.492 243 V N 1.207 120.933 119.914 -0.313 0.000 2.443 243 V HA 0.464 4.584 4.120 -0.000 0.000 0.293 243 V C -1.178 174.641 176.094 -0.458 0.000 1.021 243 V CA -0.678 61.486 62.300 -0.226 0.000 0.848 243 V CB 1.148 32.864 31.823 -0.180 0.000 0.998 243 V HN 0.568 nan 8.190 nan 0.000 0.424 244 F N 5.059 124.863 119.950 -0.244 0.000 2.361 244 F HA 0.561 5.088 4.527 -0.000 0.000 0.364 244 F C 0.348 176.039 175.800 -0.181 0.000 1.120 244 F CA -0.626 57.230 58.000 -0.238 0.000 1.102 244 F CB 1.123 40.003 39.000 -0.200 0.000 1.183 244 F HN 0.275 nan 8.300 nan 0.000 0.476 245 I N 4.550 125.011 120.570 -0.182 0.000 2.297 245 I HA 0.224 4.394 4.170 -0.000 0.000 0.291 245 I C -0.068 176.084 176.117 0.058 0.000 1.033 245 I CA -0.179 61.080 61.300 -0.068 0.000 1.253 245 I CB 0.721 38.642 38.000 -0.131 0.000 1.396 245 I HN 0.472 nan 8.210 nan 0.000 0.476 246 E N 8.141 128.388 120.200 0.078 0.000 3.568 246 E HA 0.208 4.558 4.350 -0.000 0.000 0.213 246 E C 0.399 177.040 176.600 0.068 0.000 1.197 246 E CA -0.017 56.438 56.400 0.091 0.000 1.126 246 E CB 1.001 30.754 29.700 0.088 0.000 1.285 246 E HN 0.705 nan 8.360 nan 0.000 0.418 247 I N -2.636 117.957 120.570 0.037 0.000 3.941 247 I HA 0.457 4.626 4.170 -0.000 0.000 0.335 247 I C 0.733 176.855 176.117 0.008 0.000 1.402 247 I CA -0.293 61.029 61.300 0.037 0.000 1.112 247 I CB 0.453 38.479 38.000 0.044 0.000 1.043 247 I HN 0.242 nan 8.210 nan 0.000 0.395 248 G N 1.361 110.146 108.800 -0.025 0.000 2.660 248 G HA2 -0.121 3.839 3.960 -0.000 0.000 0.247 248 G HA3 -0.121 3.839 3.960 -0.000 0.000 0.247 248 G C -0.970 173.793 174.900 -0.229 0.000 1.328 248 G CA -0.542 44.593 45.100 0.060 0.000 0.884 248 G HN 0.221 nan 8.290 nan 0.000 0.531 249 F N -0.209 119.809 119.950 0.113 0.000 2.613 249 F HA 0.538 5.064 4.527 -0.000 0.000 0.314 249 F C -0.453 175.389 175.800 0.070 0.000 1.075 249 F CA -0.864 57.192 58.000 0.093 0.000 0.945 249 F CB 2.146 41.224 39.000 0.131 0.000 1.310 249 F HN 0.331 nan 8.300 nan 0.000 0.467 250 D N 3.430 123.949 120.400 0.199 0.000 2.280 250 D HA 0.267 4.907 4.640 -0.000 0.000 0.243 250 D C -2.397 173.888 176.300 -0.025 0.000 1.129 250 D CA -1.237 52.807 54.000 0.072 0.000 0.848 250 D CB 1.149 41.967 40.800 0.030 0.000 1.107 250 D HN 0.066 nan 8.370 nan 0.000 0.471 251 P HA 0.115 nan 4.420 nan 0.000 0.272 251 P C -2.119 175.011 177.300 -0.284 0.000 1.230 251 P CA -1.165 61.611 63.100 -0.540 0.000 0.788 251 P CB 0.305 31.565 31.700 -0.733 0.000 0.949 252 P HA 0.011 nan 4.420 nan 0.000 0.259 252 P C 0.813 178.092 177.300 -0.035 0.000 1.480 252 P CA 0.219 63.250 63.100 -0.115 0.000 0.842 252 P CB -0.681 30.947 31.700 -0.120 0.000 1.513 253 T N -0.818 113.694 114.554 -0.069 0.000 2.720 253 T HA -0.143 4.207 4.350 -0.000 0.000 0.268 253 T C 1.297 176.010 174.700 0.023 0.000 1.037 253 T CA 1.507 63.593 62.100 -0.022 0.000 1.144 253 T CB -0.529 68.317 68.868 -0.036 0.000 0.864 253 T HN 0.187 nan 8.240 nan 0.000 0.444 254 D N 0.556 120.975 120.400 0.032 0.000 2.117 254 D HA -0.048 4.591 4.640 -0.000 0.000 0.197 254 D C 1.695 178.031 176.300 0.061 0.000 0.987 254 D CA 0.751 54.774 54.000 0.038 0.000 0.829 254 D CB -0.508 40.315 40.800 0.038 0.000 0.961 254 D HN 0.358 nan 8.370 nan 0.000 0.460 255 F N 1.565 121.493 119.950 -0.037 0.000 2.134 255 F HA -0.109 4.417 4.527 -0.000 0.000 0.299 255 F C 2.209 177.989 175.800 -0.034 0.000 1.097 255 F CA 1.378 59.358 58.000 -0.033 0.000 1.264 255 F CB -0.174 38.804 39.000 -0.038 0.000 1.001 255 F HN -0.070 nan 8.300 nan 0.000 0.479 256 A N 0.471 123.404 122.820 0.189 0.000 1.877 256 A HA -0.211 4.109 4.320 -0.000 0.000 0.216 256 A C 2.254 179.824 177.584 -0.022 0.000 1.186 256 A CA 1.957 54.048 52.037 0.090 0.000 0.620 256 A CB -0.691 18.355 19.000 0.076 0.000 0.822 256 A HN 0.445 nan 8.150 nan 0.000 0.443 257 K N -0.365 120.022 120.400 -0.022 0.000 2.097 257 K HA -0.090 4.230 4.320 -0.000 0.000 0.205 257 K C 2.333 178.885 176.600 -0.080 0.000 1.050 257 K CA 1.280 57.543 56.287 -0.039 0.000 0.938 257 K CB -0.240 32.246 32.500 -0.022 0.000 0.718 257 K HN 0.443 nan 8.250 nan 0.000 0.442 258 S N 1.261 116.885 115.700 -0.125 0.000 2.419 258 S HA -0.077 4.393 4.470 -0.000 0.000 0.233 258 S C 1.181 175.650 174.600 -0.219 0.000 1.016 258 S CA 1.025 59.121 58.200 -0.173 0.000 0.974 258 S CB -0.070 62.992 63.200 -0.229 0.000 0.786 258 S HN 0.260 nan 8.310 nan 0.000 0.492 259 N N 0.276 118.820 118.700 -0.260 0.000 2.234 259 N HA 0.194 4.934 4.740 -0.000 0.000 0.227 259 N C 0.799 176.248 175.510 -0.102 0.000 1.151 259 N CA 0.605 53.522 53.050 -0.221 0.000 0.865 259 N CB 0.766 39.030 38.487 -0.372 0.000 1.066 259 N HN 0.478 nan 8.380 nan 0.000 0.515 260 G N 1.646 110.401 108.800 -0.075 0.000 2.221 260 G HA2 -0.275 3.685 3.960 -0.000 0.000 0.265 260 G HA3 -0.275 3.685 3.960 -0.000 0.000 0.265 260 G C -0.092 174.792 174.900 -0.026 0.000 1.041 260 G CA 0.026 45.103 45.100 -0.038 0.000 0.807 260 G HN 0.352 nan 8.290 nan 0.000 0.502 261 I N 0.294 120.848 120.570 -0.026 0.000 2.339 261 I HA 0.288 4.458 4.170 -0.000 0.000 0.290 261 I C 0.729 176.845 176.117 -0.001 0.000 0.994 261 I CA -0.722 60.571 61.300 -0.012 0.000 1.191 261 I CB 1.418 39.421 38.000 0.005 0.000 1.343 261 I HN 0.118 nan 8.210 nan 0.000 0.458 262 E N 4.175 124.373 120.200 -0.002 0.000 2.414 262 E HA 0.104 4.454 4.350 -0.000 0.000 0.263 262 E C -0.198 176.413 176.600 0.018 0.000 1.000 262 E CA 0.114 56.517 56.400 0.006 0.000 0.914 262 E CB 0.807 30.509 29.700 0.004 0.000 0.948 262 E HN 0.653 nan 8.360 nan 0.000 0.444 263 T N 0.236 114.806 114.554 0.026 0.000 2.949 263 T HA 0.319 4.668 4.350 -0.000 0.000 0.287 263 T C -0.157 174.575 174.700 0.053 0.000 1.034 263 T CA -1.168 60.959 62.100 0.045 0.000 1.018 263 T CB 1.412 70.304 68.868 0.040 0.000 1.135 263 T HN 0.434 nan 8.240 nan 0.000 0.532 264 D N -0.591 119.859 120.400 0.083 0.000 2.478 264 D HA 0.174 4.814 4.640 -0.000 0.000 0.274 264 D C 1.581 177.929 176.300 0.081 0.000 1.234 264 D CA -0.037 54.009 54.000 0.076 0.000 1.069 264 D CB -0.316 40.533 40.800 0.082 0.000 1.113 264 D HN 0.661 nan 8.370 nan 0.000 0.571 265 T N -3.249 111.347 114.554 0.070 0.000 3.072 265 T HA -0.057 4.293 4.350 -0.000 0.000 0.266 265 T C 0.792 175.548 174.700 0.094 0.000 1.127 265 T CA 0.480 62.620 62.100 0.067 0.000 1.107 265 T CB -0.454 68.443 68.868 0.049 0.000 0.910 265 T HN 0.379 nan 8.240 nan 0.000 0.513 266 N N 0.925 119.713 118.700 0.146 0.000 2.236 266 N HA 0.228 4.968 4.740 -0.000 0.000 0.196 266 N C 1.410 177.071 175.510 0.251 0.000 1.114 266 N CA 0.655 53.836 53.050 0.219 0.000 0.859 266 N CB 0.760 39.405 38.487 0.264 0.000 0.982 266 N HN 0.660 nan 8.380 nan 0.000 0.493 267 G N 0.542 109.438 108.800 0.161 0.000 2.157 267 G HA2 -0.266 3.693 3.960 -0.000 0.000 0.239 267 G HA3 -0.266 3.693 3.960 -0.000 0.000 0.239 267 G C -0.345 174.521 174.900 -0.056 0.000 0.982 267 G CA -0.155 44.965 45.100 0.034 0.000 0.650 267 G HN 0.282 nan 8.290 nan 0.000 0.527 268 Y N -0.067 120.248 120.300 0.025 0.000 2.354 268 Y HA 0.634 5.184 4.550 -0.000 0.000 0.322 268 Y C 1.504 177.410 175.900 0.010 0.000 1.253 268 Y CA -1.053 57.057 58.100 0.016 0.000 1.272 268 Y CB 0.642 39.107 38.460 0.008 0.000 1.255 268 Y HN 0.112 nan 8.280 nan 0.000 0.500 269 I N 2.974 123.628 120.570 0.140 0.000 2.581 269 I HA -0.024 4.145 4.170 -0.000 0.000 0.285 269 I C 0.129 176.290 176.117 0.072 0.000 1.129 269 I CA -0.200 61.147 61.300 0.079 0.000 1.397 269 I CB 0.171 38.200 38.000 0.050 0.000 1.399 269 I HN 0.334 nan 8.210 nan 0.000 0.537 270 K N 8.280 128.709 120.400 0.049 0.000 2.378 270 K HA 0.275 4.595 4.320 -0.000 0.000 0.288 270 K C -0.790 175.814 176.600 0.007 0.000 1.057 270 K CA -0.164 56.140 56.287 0.029 0.000 0.971 270 K CB 0.296 32.811 32.500 0.024 0.000 0.975 270 K HN 0.417 nan 8.250 nan 0.000 0.475 271 V N 0.748 120.658 119.914 -0.007 0.000 3.001 271 V HA 0.665 4.785 4.120 -0.000 0.000 0.314 271 V C -0.433 175.645 176.094 -0.027 0.000 1.099 271 V CA -1.008 61.283 62.300 -0.015 0.000 0.989 271 V CB 1.810 33.617 31.823 -0.026 0.000 1.040 271 V HN 0.839 nan 8.190 nan 0.000 0.434 272 D N 0.306 120.706 120.400 -0.000 0.000 2.539 272 D HA 0.209 4.849 4.640 -0.000 0.000 0.276 272 D C 1.037 177.296 176.300 -0.069 0.000 1.206 272 D CA 0.030 54.029 54.000 -0.003 0.000 1.081 272 D CB 0.750 41.592 40.800 0.069 0.000 1.142 272 D HN 0.822 nan 8.370 nan 0.000 0.595 273 E N -0.791 119.342 120.200 -0.111 0.000 2.130 273 E HA -0.197 4.153 4.350 -0.000 0.000 0.196 273 E C 0.664 176.973 176.600 -0.485 0.000 0.998 273 E CA 1.081 57.277 56.400 -0.340 0.000 0.806 273 E CB -0.179 29.281 29.700 -0.401 0.000 0.738 273 E HN 0.582 nan 8.360 nan 0.000 0.459 274 W N -0.025 121.251 121.300 -0.040 0.000 3.438 274 W HA 0.235 4.895 4.660 -0.000 0.000 0.322 274 W C 0.096 176.622 176.519 0.012 0.000 1.261 274 W CA -0.398 56.935 57.345 -0.021 0.000 1.788 274 W CB 0.432 29.898 29.460 0.010 0.000 1.065 274 W HN 0.014 nan 8.180 nan 0.000 0.715 275 M N -0.384 119.269 119.600 0.089 0.000 2.818 275 M HA -0.261 4.219 4.480 -0.000 0.000 0.204 275 M C -0.193 176.242 176.300 0.225 0.000 0.552 275 M CA 1.053 56.409 55.300 0.093 0.000 0.687 275 M CB -2.575 30.068 32.600 0.072 0.000 2.512 275 M HN 0.158 nan 8.290 nan 0.000 0.563 276 R N 0.706 121.349 120.500 0.237 0.000 2.308 276 R HA 0.499 4.839 4.340 -0.000 0.000 0.305 276 R C 1.209 177.509 176.300 -0.000 0.000 1.053 276 R CA 0.357 56.559 56.100 0.171 0.000 0.957 276 R CB 0.962 31.370 30.300 0.180 0.000 1.022 276 R HN 0.449 nan 8.270 nan 0.000 0.461 277 T N -1.712 112.763 114.554 -0.130 0.000 2.867 277 T HA 0.065 4.415 4.350 -0.000 0.000 0.286 277 T C 1.522 176.163 174.700 -0.098 0.000 1.022 277 T CA -0.274 61.766 62.100 -0.099 0.000 0.933 277 T CB 1.134 69.927 68.868 -0.124 0.000 1.280 277 T HN 0.541 nan 8.240 nan 0.000 0.566 278 S N -0.864 114.798 115.700 -0.064 0.000 2.447 278 S HA 0.031 4.501 4.470 -0.000 0.000 0.233 278 S C 0.758 175.323 174.600 -0.058 0.000 1.006 278 S CA -0.007 58.167 58.200 -0.044 0.000 0.957 278 S CB -0.643 62.544 63.200 -0.021 0.000 0.773 278 S HN 0.580 nan 8.310 nan 0.000 0.507 279 V N 4.238 124.097 119.914 -0.091 0.000 2.385 279 V HA 0.344 4.463 4.120 -0.000 0.000 0.269 279 V C -2.415 173.590 176.094 -0.148 0.000 1.043 279 V CA -2.116 60.142 62.300 -0.070 0.000 0.906 279 V CB 0.561 32.365 31.823 -0.033 0.000 0.995 279 V HN 0.180 nan 8.190 nan 0.000 0.467 280 P HA 0.138 nan 4.420 nan 0.000 0.261 280 P C 1.044 178.176 177.300 -0.280 0.000 1.173 280 P CA 1.521 64.550 63.100 -0.117 0.000 0.760 280 P CB 0.463 32.206 31.700 0.072 0.000 0.783 281 G N 1.333 109.571 108.800 -0.936 0.000 2.199 281 G HA2 -0.206 3.753 3.960 -0.000 0.000 0.254 281 G HA3 -0.206 3.753 3.960 -0.000 0.000 0.254 281 G C -0.019 174.302 174.900 -0.965 0.000 0.982 281 G CA -0.064 44.324 45.100 -1.187 0.000 0.632 281 G HN 0.541 nan 8.290 nan 0.000 0.529 282 V N 1.310 120.591 119.914 -1.054 0.000 2.417 282 V HA 0.795 4.914 4.120 -0.000 0.000 0.291 282 V C -0.126 175.375 176.094 -0.989 0.000 1.024 282 V CA -0.723 61.075 62.300 -0.836 0.000 0.861 282 V CB 1.139 32.646 31.823 -0.527 0.000 0.985 282 V HN 0.240 nan 8.190 nan 0.000 0.436 283 F N 2.162 122.020 119.950 -0.154 0.000 2.618 283 F HA 0.947 5.474 4.527 -0.000 0.000 0.332 283 F C 0.390 176.145 175.800 -0.075 0.000 1.061 283 F CA -0.796 57.151 58.000 -0.089 0.000 0.974 283 F CB 1.928 40.891 39.000 -0.062 0.000 1.310 283 F HN 0.588 nan 8.300 nan 0.000 0.491 284 A N 0.339 123.228 122.820 0.115 0.000 2.587 284 A HA 0.960 5.280 4.320 -0.000 0.000 0.293 284 A C -1.763 175.835 177.584 0.023 0.000 1.087 284 A CA -0.414 51.646 52.037 0.037 0.000 0.692 284 A CB 1.489 20.491 19.000 0.004 0.000 1.291 284 A HN 1.367 nan 8.150 nan 0.000 0.407 285 A N -0.164 122.654 122.820 -0.005 0.000 2.572 285 A HA 1.034 5.354 4.320 -0.000 0.000 0.295 285 A C 0.403 177.976 177.584 -0.018 0.000 1.072 285 A CA 0.329 52.355 52.037 -0.019 0.000 0.691 285 A CB 0.860 19.847 19.000 -0.022 0.000 1.291 285 A HN 2.960 nan 8.150 nan 0.000 0.404 286 G N 0.807 109.602 108.800 -0.008 0.000 2.587 286 G HA2 -0.051 3.909 3.960 -0.000 0.000 0.212 286 G HA3 -0.051 3.909 3.960 -0.000 0.000 0.212 286 G C 0.180 175.087 174.900 0.011 0.000 1.327 286 G CA 0.657 45.761 45.100 0.006 0.000 0.898 286 G HN 0.870 nan 8.290 nan 0.000 0.551 287 D N -0.363 120.036 120.400 -0.001 0.000 2.190 287 D HA -0.145 4.495 4.640 -0.000 0.000 0.200 287 D C 2.605 178.966 176.300 0.102 0.000 0.992 287 D CA 2.467 56.464 54.000 -0.004 0.000 0.854 287 D CB -0.436 40.325 40.800 -0.066 0.000 0.936 287 D HN 1.007 nan 8.370 nan 0.000 0.462 288 C N -0.349 118.994 119.300 0.072 0.000 2.472 288 C HA 0.133 4.593 4.460 -0.000 0.000 0.278 288 C C 1.401 176.506 174.990 0.192 0.000 1.447 288 C CA 0.115 59.196 59.018 0.104 0.000 1.773 288 C CB -1.709 26.020 27.740 -0.017 0.000 1.793 288 C HN 0.268 nan 8.230 nan 0.000 0.544 289 T N -0.952 113.683 114.554 0.136 0.000 2.881 289 T HA 0.461 4.811 4.350 -0.000 0.000 0.278 289 T C 0.943 175.687 174.700 0.074 0.000 0.982 289 T CA 0.405 62.560 62.100 0.092 0.000 0.989 289 T CB 1.377 70.246 68.868 0.001 0.000 1.058 289 T HN 0.564 nan 8.240 nan 0.000 0.529 290 S N -0.276 115.443 115.700 0.031 0.000 2.562 290 S HA 0.310 4.780 4.470 -0.000 0.000 0.221 290 S C 1.027 175.569 174.600 -0.097 0.000 0.975 290 S CA -0.273 57.907 58.200 -0.034 0.000 0.918 290 S CB -0.640 62.561 63.200 0.002 0.000 0.772 290 S HN 1.106 nan 8.310 nan 0.000 0.531 291 A N 1.292 124.035 122.820 -0.129 0.000 2.409 291 A HA 0.470 4.790 4.320 -0.000 0.000 0.262 291 A C 0.253 177.775 177.584 -0.104 0.000 1.113 291 A CA -0.498 51.389 52.037 -0.249 0.000 0.790 291 A CB -0.651 18.098 19.000 -0.418 0.000 1.046 291 A HN 0.536 nan 8.150 nan 0.000 0.496 292 W N 1.111 122.389 121.300 -0.037 0.000 5.770 292 W HA -0.165 4.495 4.660 -0.000 0.000 0.389 292 W C 0.179 176.689 176.519 -0.014 0.000 1.469 292 W CA 0.344 57.686 57.345 -0.004 0.000 0.975 292 W CB -1.833 27.670 29.460 0.072 0.000 2.622 292 W HN 0.698 nan 8.180 nan 0.000 1.500 293 L N 0.969 122.240 121.223 0.080 0.000 2.559 293 L HA 0.301 4.640 4.340 -0.000 0.000 0.274 293 L C 1.603 178.470 176.870 -0.006 0.000 1.205 293 L CA 2.040 56.826 54.840 -0.090 0.000 0.907 293 L CB 0.199 42.133 42.059 -0.208 0.000 1.153 293 L HN 0.482 nan 8.230 nan 0.000 0.490 294 G N 3.815 112.593 108.800 -0.036 0.000 2.279 294 G HA2 -0.314 3.646 3.960 -0.000 0.000 0.223 294 G HA3 -0.314 3.646 3.960 -0.000 0.000 0.223 294 G C -0.149 174.846 174.900 0.158 0.000 1.015 294 G CA -0.051 45.083 45.100 0.057 0.000 0.621 294 G HN 0.491 nan 8.290 nan 0.000 0.506 295 F N 3.486 123.433 119.950 -0.005 0.000 2.334 295 F HA 0.745 5.272 4.527 -0.000 0.000 0.367 295 F C 0.552 176.351 175.800 -0.001 0.000 1.115 295 F CA -1.297 56.699 58.000 -0.008 0.000 1.116 295 F CB 0.680 39.659 39.000 -0.036 0.000 1.230 295 F HN 0.030 nan 8.300 nan 0.000 0.484 296 R N 5.314 125.651 120.500 -0.271 0.000 2.352 296 R HA 0.393 4.733 4.340 -0.000 0.000 0.304 296 R C -0.858 175.246 176.300 -0.326 0.000 1.104 296 R CA -0.661 55.288 56.100 -0.251 0.000 0.991 296 R CB 1.289 31.437 30.300 -0.253 0.000 1.140 296 R HN 0.522 nan 8.270 nan 0.000 0.540 297 Q N 1.205 120.800 119.800 -0.341 0.000 2.421 297 Q HA 0.218 4.557 4.340 -0.000 0.000 0.280 297 Q C 0.933 176.899 176.000 -0.058 0.000 1.085 297 Q CA -0.644 54.995 55.803 -0.274 0.000 0.807 297 Q CB 2.459 30.892 28.738 -0.509 0.000 1.405 297 Q HN 0.201 nan 8.270 nan 0.000 0.419 298 V N 1.097 121.036 119.914 0.042 0.000 2.295 298 V HA -0.237 3.883 4.120 -0.000 0.000 0.246 298 V C 2.068 178.325 176.094 0.271 0.000 1.049 298 V CA 1.983 64.379 62.300 0.159 0.000 1.024 298 V CB -0.470 31.461 31.823 0.180 0.000 0.648 298 V HN 0.723 nan 8.190 nan 0.000 0.447 299 I N 1.087 121.844 120.570 0.310 0.000 2.286 299 I HA -0.241 3.928 4.170 -0.000 0.000 0.248 299 I C 2.620 178.845 176.117 0.179 0.000 1.115 299 I CA 2.459 63.918 61.300 0.265 0.000 1.392 299 I CB -0.458 37.585 38.000 0.071 0.000 1.065 299 I HN 0.560 nan 8.210 nan 0.000 0.418 300 T N -1.508 113.138 114.554 0.154 0.000 2.857 300 T HA 0.046 4.396 4.350 -0.000 0.000 0.266 300 T C 2.006 176.841 174.700 0.225 0.000 1.048 300 T CA 0.791 63.052 62.100 0.267 0.000 1.139 300 T CB -0.925 68.162 68.868 0.365 0.000 0.874 300 T HN 0.319 nan 8.240 nan 0.000 0.455 301 A N 1.483 124.389 122.820 0.144 0.000 1.877 301 A HA 0.051 4.371 4.320 -0.000 0.000 0.216 301 A C 2.630 180.255 177.584 0.069 0.000 1.186 301 A CA 1.648 53.740 52.037 0.091 0.000 0.620 301 A CB -1.203 17.837 19.000 0.068 0.000 0.822 301 A HN 0.389 nan 8.150 nan 0.000 0.443 302 V N -0.043 119.927 119.914 0.095 0.000 2.332 302 V HA -0.277 3.843 4.120 -0.000 0.000 0.248 302 V C 3.051 179.151 176.094 0.010 0.000 1.055 302 V CA 2.044 64.372 62.300 0.046 0.000 1.038 302 V CB -1.306 30.589 31.823 0.119 0.000 0.651 302 V HN 0.628 nan 8.190 nan 0.000 0.450 303 A N -0.915 121.933 122.820 0.048 0.000 1.902 303 A HA -0.283 4.037 4.320 -0.000 0.000 0.217 303 A C 2.188 179.737 177.584 -0.058 0.000 1.181 303 A CA 1.919 53.954 52.037 -0.005 0.000 0.623 303 A CB -0.490 18.567 19.000 0.094 0.000 0.818 303 A HN 0.617 nan 8.150 nan 0.000 0.443 304 Q N -0.821 118.971 119.800 -0.013 0.000 2.124 304 Q HA -0.105 4.235 4.340 -0.000 0.000 0.202 304 Q C 2.186 178.140 176.000 -0.078 0.000 0.977 304 Q CA 1.123 56.882 55.803 -0.074 0.000 0.850 304 Q CB -0.428 28.275 28.738 -0.058 0.000 0.901 304 Q HN 0.700 nan 8.270 nan 0.000 0.429 305 G N 0.704 109.466 108.800 -0.063 0.000 2.422 305 G HA2 -0.253 3.707 3.960 -0.000 0.000 0.218 305 G HA3 -0.253 3.707 3.960 -0.000 0.000 0.218 305 G C 1.470 176.299 174.900 -0.119 0.000 1.146 305 G CA 0.866 45.926 45.100 -0.067 0.000 0.769 305 G HN 0.423 nan 8.290 nan 0.000 0.547 306 A N 0.101 122.771 122.820 -0.250 0.000 1.902 306 A HA 0.089 4.409 4.320 -0.000 0.000 0.217 306 A C 2.607 179.993 177.584 -0.331 0.000 1.181 306 A CA 1.811 53.494 52.037 -0.590 0.000 0.623 306 A CB -0.595 17.721 19.000 -1.140 0.000 0.818 306 A HN 0.253 nan 8.150 nan 0.000 0.443 307 V N -0.146 119.652 119.914 -0.192 0.000 2.307 307 V HA -0.230 3.890 4.120 -0.000 0.000 0.245 307 V C 3.060 179.161 176.094 0.011 0.000 1.045 307 V CA 1.900 64.173 62.300 -0.045 0.000 1.024 307 V CB -1.243 30.523 31.823 -0.095 0.000 0.651 307 V HN 0.609 nan 8.190 nan 0.000 0.449 308 A N 0.048 122.851 122.820 -0.028 0.000 1.902 308 A HA -0.131 4.189 4.320 -0.000 0.000 0.217 308 A C 2.414 179.925 177.584 -0.122 0.000 1.181 308 A CA 2.118 54.135 52.037 -0.032 0.000 0.623 308 A CB -0.770 18.248 19.000 0.030 0.000 0.818 308 A HN 0.576 nan 8.150 nan 0.000 0.443 309 A N -1.150 121.655 122.820 -0.024 0.000 1.933 309 A HA -0.066 4.254 4.320 -0.000 0.000 0.218 309 A C 2.284 179.940 177.584 0.120 0.000 1.175 309 A CA 2.225 54.304 52.037 0.070 0.000 0.628 309 A CB -1.140 17.970 19.000 0.184 0.000 0.814 309 A HN 0.428 nan 8.150 nan 0.000 0.444 310 T N -0.194 114.453 114.554 0.155 0.000 2.777 310 T HA -0.082 4.268 4.350 -0.000 0.000 0.266 310 T C 2.241 176.879 174.700 -0.104 0.000 1.040 310 T CA 1.639 63.801 62.100 0.104 0.000 1.141 310 T CB -0.243 68.760 68.868 0.226 0.000 0.868 310 T HN 0.467 nan 8.240 nan 0.000 0.444 311 S N 1.201 116.788 115.700 -0.188 0.000 2.383 311 S HA 0.025 4.495 4.470 -0.000 0.000 0.227 311 S C 2.527 176.676 174.600 -0.751 0.000 1.026 311 S CA 0.850 58.816 58.200 -0.390 0.000 0.981 311 S CB -0.412 62.600 63.200 -0.313 0.000 0.818 311 S HN 0.575 nan 8.310 nan 0.000 0.472 312 A N 0.489 122.752 122.820 -0.928 0.000 1.930 312 A HA -0.096 4.223 4.320 -0.000 0.000 0.217 312 A C 1.942 179.454 177.584 -0.120 0.000 1.175 312 A CA 1.455 53.109 52.037 -0.638 0.000 0.627 312 A CB -0.893 17.925 19.000 -0.304 0.000 0.815 312 A HN 0.606 nan 8.150 nan 0.000 0.443 313 Y N 0.659 120.801 120.300 -0.264 0.000 2.224 313 Y HA -0.174 4.376 4.550 -0.000 0.000 0.289 313 Y C 2.378 178.138 175.900 -0.233 0.000 1.146 313 Y CA 1.949 59.882 58.100 -0.280 0.000 1.182 313 Y CB -0.306 37.724 38.460 -0.716 0.000 0.983 313 Y HN 0.254 nan 8.280 nan 0.000 0.524 314 R N -1.327 118.955 120.500 -0.363 0.000 2.075 314 R HA -0.190 4.150 4.340 -0.000 0.000 0.232 314 R C 2.127 178.301 176.300 -0.209 0.000 1.126 314 R CA 1.663 57.540 56.100 -0.372 0.000 0.963 314 R CB -0.857 29.294 30.300 -0.249 0.000 0.858 314 R HN 0.477 nan 8.270 nan 0.000 0.435 315 Y N 1.272 121.470 120.300 -0.171 0.000 2.114 315 Y HA -0.262 4.287 4.550 -0.000 0.000 0.284 315 Y C 2.118 178.001 175.900 -0.027 0.000 1.143 315 Y CA 1.574 59.670 58.100 -0.006 0.000 1.135 315 Y CB -0.381 38.222 38.460 0.238 0.000 0.980 315 Y HN -0.242 nan 8.280 nan 0.000 0.499 316 V N 0.175 120.108 119.914 0.033 0.000 2.295 316 V HA -0.343 3.777 4.120 -0.000 0.000 0.246 316 V C 2.551 178.541 176.094 -0.173 0.000 1.049 316 V CA 2.630 64.903 62.300 -0.045 0.000 1.024 316 V CB -1.526 30.350 31.823 0.090 0.000 0.648 316 V HN 0.715 nan 8.190 nan 0.000 0.447 317 T N -1.962 112.430 114.554 -0.270 0.000 2.977 317 T HA -0.167 4.183 4.350 -0.000 0.000 0.271 317 T C 1.436 175.992 174.700 -0.240 0.000 1.105 317 T CA 1.698 63.623 62.100 -0.291 0.000 1.116 317 T CB -0.262 68.303 68.868 -0.506 0.000 0.878 317 T HN 0.630 nan 8.240 nan 0.000 0.509 318 E N 0.118 120.165 120.200 -0.254 0.000 2.431 318 E HA 0.219 4.568 4.350 -0.000 0.000 0.200 318 E C 1.061 177.522 176.600 -0.231 0.000 0.995 318 E CA -0.299 55.972 56.400 -0.215 0.000 0.915 318 E CB 0.346 29.927 29.700 -0.198 0.000 0.930 318 E HN 0.495 nan 8.360 nan 0.000 0.496 319 K N 0.000 120.212 120.400 -0.313 0.000 2.780 319 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 319 K CA 0.000 56.087 56.287 -0.333 0.000 0.838 319 K CB 0.000 32.267 32.500 -0.389 0.000 1.064 319 K HN 0.000 nan 8.250 nan 0.000 0.543