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 1rdr_1_A DATA FIRST_RESID 12 DATA SEQUENCE VGYPIINAPS KTKLEPSAFH YVFEGVXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXITEVD EYMKEAVDHY AGQLMSLDIN TEQMCLXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX NDSVAMRMAF GNLYAAFHKN PGVITGSAVG DATA SEQUENCE CDPDLFWSKI PVLMEEKLFA FDYTGYDASL SPAWFEALKM VLEKIGFGDR DATA SEQUENCE VDYIDYLNXX XXXXXXXXXX XXXXXXXXXS GTSIFNSMIN NLIIRTLLLK DATA SEQUENCE TYKGIDLDHL KMIAYGDDVI ASYPHEVDAS LLAQSGKDYG LTMTPADKSA DATA SEQUENCE TFETVTWENV TFLKRFFRAD EKYPFLIHPV MPMKEIHESI RWTKDPRNTQ DATA SEQUENCE DHVRSLCLLA WHNGEEEYNK FLAKIRSVPI GRALLLPEYS TLYRRWLDSF 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 12 V HA 0.000 nan 4.120 nan 0.000 0.244 12 V C 0.000 176.038 176.094 -0.093 0.000 1.182 12 V CA 0.000 62.247 62.300 -0.089 0.000 1.235 12 V CB 0.000 31.731 31.823 -0.153 0.000 1.184 13 G N 2.006 110.727 108.800 -0.132 0.000 2.453 13 G HA2 0.711 4.670 3.960 -0.000 0.000 0.323 13 G HA3 0.711 4.670 3.960 -0.000 0.000 0.323 13 G C -1.815 172.995 174.900 -0.150 0.000 1.198 13 G CA -0.888 44.191 45.100 -0.034 0.000 0.959 13 G HN 0.803 nan 8.290 nan 0.000 0.482 14 Y N 1.965 122.263 120.300 -0.004 0.000 2.491 14 Y HA 0.330 4.879 4.550 -0.000 0.000 0.334 14 Y C -1.594 174.281 175.900 -0.042 0.000 0.969 14 Y CA -2.342 55.727 58.100 -0.052 0.000 1.241 14 Y CB 1.892 40.288 38.460 -0.107 0.000 1.105 14 Y HN 0.380 nan 8.280 nan 0.000 0.503 15 P HA -0.188 nan 4.420 nan 0.000 0.214 15 P C 1.326 178.662 177.300 0.061 0.000 1.163 15 P CA 1.738 64.883 63.100 0.075 0.000 0.883 15 P CB 0.484 32.212 31.700 0.045 0.000 0.788 16 I N -1.612 118.966 120.570 0.014 0.000 2.339 16 I HA -0.132 4.037 4.170 -0.000 0.000 0.245 16 I C 2.065 178.153 176.117 -0.049 0.000 1.096 16 I CA 0.897 62.185 61.300 -0.020 0.000 1.408 16 I CB -0.462 37.504 38.000 -0.057 0.000 1.092 16 I HN -0.149 nan 8.210 nan 0.000 0.423 17 I N 1.014 121.545 120.570 -0.064 0.000 2.315 17 I HA -0.211 3.959 4.170 -0.000 0.000 0.248 17 I C 1.135 177.179 176.117 -0.122 0.000 1.117 17 I CA 1.535 62.748 61.300 -0.144 0.000 1.404 17 I CB -1.094 36.741 38.000 -0.275 0.000 1.071 17 I HN 0.316 nan 8.210 nan 0.000 0.419 18 N N 1.594 120.267 118.700 -0.045 0.000 2.376 18 N HA 0.192 4.932 4.740 -0.000 0.000 0.249 18 N C 0.270 175.774 175.510 -0.008 0.000 1.140 18 N CA -0.006 53.030 53.050 -0.023 0.000 0.870 18 N CB 0.426 38.935 38.487 0.037 0.000 1.124 18 N HN 0.126 nan 8.380 nan 0.000 0.505 19 A N 2.397 125.201 122.820 -0.026 0.000 2.546 19 A HA 0.212 4.532 4.320 -0.000 0.000 0.243 19 A C -1.252 176.303 177.584 -0.049 0.000 1.063 19 A CA -0.640 51.379 52.037 -0.031 0.000 0.757 19 A CB -0.058 18.912 19.000 -0.049 0.000 0.991 19 A HN 0.152 nan 8.150 nan 0.000 0.503 20 P HA 0.186 nan 4.420 nan 0.000 0.282 20 P C 0.091 177.341 177.300 -0.082 0.000 1.286 20 P CA -0.207 62.861 63.100 -0.052 0.000 0.777 20 P CB 0.345 32.019 31.700 -0.044 0.000 1.184 21 S N -0.513 115.142 115.700 -0.075 0.000 2.617 21 S HA 0.181 4.651 4.470 -0.000 0.000 0.269 21 S C 1.095 175.615 174.600 -0.135 0.000 1.292 21 S CA -0.710 57.430 58.200 -0.099 0.000 1.010 21 S CB 0.741 63.901 63.200 -0.066 0.000 0.944 21 S HN 0.250 nan 8.310 nan 0.000 0.536 22 K N 1.133 121.416 120.400 -0.195 0.000 2.280 22 K HA -0.086 4.234 4.320 -0.000 0.000 0.202 22 K C 2.343 178.874 176.600 -0.115 0.000 1.047 22 K CA 1.606 57.734 56.287 -0.265 0.000 0.942 22 K CB -1.423 30.866 32.500 -0.352 0.000 0.739 22 K HN 0.963 nan 8.250 nan 0.000 0.457 23 T N -0.667 113.845 114.554 -0.069 0.000 2.720 23 T HA -0.137 4.212 4.350 -0.000 0.000 0.268 23 T C 1.571 176.272 174.700 0.002 0.000 1.037 23 T CA 1.117 63.205 62.100 -0.020 0.000 1.144 23 T CB -0.081 68.778 68.868 -0.016 0.000 0.864 23 T HN 0.209 nan 8.240 nan 0.000 0.444 24 K N 0.784 121.178 120.400 -0.010 0.000 2.437 24 K HA 0.379 4.699 4.320 -0.000 0.000 0.198 24 K C -0.006 176.612 176.600 0.030 0.000 1.024 24 K CA -0.093 56.200 56.287 0.010 0.000 1.148 24 K CB 0.052 32.551 32.500 -0.002 0.000 0.860 24 K HN 0.415 nan 8.250 nan 0.000 0.515 25 L N 1.361 122.612 121.223 0.047 0.000 2.333 25 L HA 0.356 4.695 4.340 -0.000 0.000 0.269 25 L C -0.184 176.858 176.870 0.286 0.000 1.010 25 L CA -0.937 53.988 54.840 0.142 0.000 0.818 25 L CB 1.846 43.970 42.059 0.108 0.000 1.306 25 L HN 0.141 nan 8.230 nan 0.000 0.430 26 E N 1.097 121.494 120.200 0.330 0.000 2.392 26 E HA 0.570 4.920 4.350 -0.000 0.000 0.269 26 E C -2.821 173.927 176.600 0.248 0.000 0.924 26 E CA -2.511 54.065 56.400 0.293 0.000 0.784 26 E CB 1.747 31.538 29.700 0.152 0.000 1.292 26 E HN 0.177 nan 8.360 nan 0.000 0.447 27 P HA -0.015 nan 4.420 nan 0.000 0.267 27 P C -0.553 176.736 177.300 -0.017 0.000 1.205 27 P CA 0.100 63.155 63.100 -0.075 0.000 0.765 27 P CB 0.802 32.460 31.700 -0.069 0.000 0.828 28 S N 2.332 118.005 115.700 -0.045 0.000 2.681 28 S HA 0.487 4.957 4.470 -0.000 0.000 0.270 28 S C 1.357 175.958 174.600 0.002 0.000 1.209 28 S CA -0.109 58.131 58.200 0.067 0.000 0.988 28 S CB 0.790 64.132 63.200 0.236 0.000 1.006 28 S HN 0.386 nan 8.310 nan 0.000 0.558 29 A N -0.202 122.552 122.820 -0.110 0.000 2.216 29 A HA 0.190 4.510 4.320 -0.000 0.000 0.214 29 A C 0.837 178.122 177.584 -0.499 0.000 1.160 29 A CA 0.630 52.455 52.037 -0.353 0.000 0.725 29 A CB -0.993 17.682 19.000 -0.542 0.000 0.784 29 A HN 0.753 nan 8.150 nan 0.000 0.472 30 F N -2.406 117.570 119.950 0.044 0.000 2.639 30 F HA 0.202 4.729 4.527 -0.000 0.000 0.302 30 F C 1.708 177.528 175.800 0.033 0.000 1.097 30 F CA -0.389 57.660 58.000 0.082 0.000 1.294 30 F CB -0.271 38.862 39.000 0.221 0.000 1.027 30 F HN 0.306 nan 8.300 nan 0.000 0.550 31 H N 0.007 119.014 119.070 -0.105 0.000 2.390 31 H HA -0.192 4.364 4.556 -0.000 0.000 0.298 31 H C 0.759 175.724 175.328 -0.604 0.000 1.106 31 H CA 1.931 57.711 56.048 -0.448 0.000 1.297 31 H CB 0.023 29.349 29.762 -0.727 0.000 1.375 31 H HN 0.314 nan 8.280 nan 0.000 0.509 32 Y N -1.172 119.217 120.300 0.149 0.000 2.507 32 Y HA 0.141 4.691 4.550 -0.000 0.000 0.254 32 Y C 2.047 177.933 175.900 -0.023 0.000 1.171 32 Y CA -0.091 58.053 58.100 0.073 0.000 1.238 32 Y CB 0.661 39.124 38.460 0.006 0.000 1.148 32 Y HN -0.050 nan 8.280 nan 0.000 0.525 33 V N -1.212 118.700 119.914 -0.004 0.000 3.052 33 V HA 0.025 4.144 4.120 -0.000 0.000 0.254 33 V C -0.064 175.683 176.094 -0.580 0.000 1.100 33 V CA 0.886 63.025 62.300 -0.269 0.000 1.112 33 V CB -0.404 31.235 31.823 -0.306 0.000 0.738 33 V HN 0.009 nan 8.190 nan 0.000 0.469 34 F N -0.844 119.099 119.950 -0.012 0.000 2.603 34 F HA 0.576 5.103 4.527 -0.000 0.000 0.317 34 F C 0.326 176.110 175.800 -0.026 0.000 1.066 34 F CA -1.074 56.886 58.000 -0.065 0.000 0.941 34 F CB 1.540 40.489 39.000 -0.085 0.000 1.291 34 F HN -0.177 nan 8.300 nan 0.000 0.472 35 E N -0.210 120.107 120.200 0.196 0.000 2.254 35 E HA 0.606 4.956 4.350 -0.000 0.000 0.261 35 E C -0.035 176.657 176.600 0.153 0.000 1.051 35 E CA -0.572 55.916 56.400 0.146 0.000 0.902 35 E CB 1.613 31.389 29.700 0.125 0.000 1.168 35 E HN 0.845 nan 8.360 nan 0.000 0.423 36 G N -0.075 108.808 108.800 0.138 0.000 4.299 36 G HA2 0.403 4.362 3.960 -0.000 0.000 0.290 36 G HA3 0.403 4.362 3.960 -0.000 0.000 0.290 36 G C 0.217 175.193 174.900 0.127 0.000 1.019 36 G CA 0.204 45.392 45.100 0.146 0.000 0.790 36 G HN 0.472 nan 8.290 nan 0.000 0.452 68 T N -0.005 114.525 114.554 -0.040 0.000 2.781 68 T HA 0.173 4.523 4.350 -0.000 0.000 0.252 68 T C 0.845 175.528 174.700 -0.029 0.000 1.039 68 T CA 1.661 63.749 62.100 -0.021 0.000 1.147 68 T CB 0.221 69.080 68.868 -0.016 0.000 0.865 68 T HN 0.778 nan 8.240 nan 0.000 0.423 69 E N 0.424 120.603 120.200 -0.034 0.000 2.264 69 E HA 0.489 4.839 4.350 -0.000 0.000 0.260 69 E C -1.019 175.549 176.600 -0.053 0.000 0.961 69 E CA -0.754 55.626 56.400 -0.034 0.000 0.834 69 E CB 1.920 31.611 29.700 -0.015 0.000 1.230 69 E HN -0.104 nan 8.360 nan 0.000 0.412 70 V N 3.350 123.232 119.914 -0.053 0.000 2.458 70 V HA -0.057 4.063 4.120 -0.000 0.000 0.287 70 V C 0.236 176.322 176.094 -0.013 0.000 1.009 70 V CA 0.391 62.654 62.300 -0.062 0.000 1.091 70 V CB -0.409 31.392 31.823 -0.037 0.000 0.960 70 V HN 0.641 nan 8.190 nan 0.000 0.476 71 D N 4.035 124.449 120.400 0.023 0.000 2.529 71 D HA 0.111 4.751 4.640 -0.000 0.000 0.273 71 D C 1.182 177.517 176.300 0.059 0.000 1.197 71 D CA -0.418 53.628 54.000 0.076 0.000 1.070 71 D CB 0.664 41.572 40.800 0.180 0.000 1.134 71 D HN 0.612 nan 8.370 nan 0.000 0.590 72 E N -0.764 119.438 120.200 0.003 0.000 2.209 72 E HA -0.266 4.084 4.350 -0.000 0.000 0.196 72 E C 1.335 177.828 176.600 -0.178 0.000 0.993 72 E CA 1.177 57.494 56.400 -0.138 0.000 0.819 72 E CB -0.577 28.954 29.700 -0.282 0.000 0.745 72 E HN 0.551 nan 8.360 nan 0.000 0.477 73 Y N 0.620 120.951 120.300 0.053 0.000 2.314 73 Y HA 0.083 4.633 4.550 -0.000 0.000 0.294 73 Y C 2.480 178.403 175.900 0.039 0.000 1.119 73 Y CA 0.960 59.096 58.100 0.060 0.000 1.179 73 Y CB -0.221 38.298 38.460 0.099 0.000 1.025 73 Y HN -0.030 nan 8.280 nan 0.000 0.541 74 M N 0.072 119.766 119.600 0.155 0.000 2.132 74 M HA -0.189 4.291 4.480 -0.000 0.000 0.263 74 M C 1.978 178.324 176.300 0.077 0.000 1.065 74 M CA 1.668 56.999 55.300 0.052 0.000 1.122 74 M CB -0.397 32.139 32.600 -0.106 0.000 1.365 74 M HN 0.103 nan 8.290 nan 0.000 0.411 75 K N 0.389 120.822 120.400 0.055 0.000 2.044 75 K HA -0.241 4.079 4.320 -0.000 0.000 0.210 75 K C 1.934 178.579 176.600 0.076 0.000 1.049 75 K CA 1.755 58.075 56.287 0.054 0.000 0.927 75 K CB -0.303 32.211 32.500 0.024 0.000 0.713 75 K HN 0.409 nan 8.250 nan 0.000 0.443 76 E N 0.385 120.627 120.200 0.070 0.000 2.152 76 E HA -0.129 4.220 4.350 -0.000 0.000 0.192 76 E C 1.895 178.584 176.600 0.150 0.000 0.983 76 E CA 0.722 57.178 56.400 0.093 0.000 0.818 76 E CB 0.045 29.784 29.700 0.066 0.000 0.758 76 E HN 0.336 nan 8.360 nan 0.000 0.467 77 A N 0.396 123.309 122.820 0.155 0.000 1.930 77 A HA -0.114 4.206 4.320 -0.000 0.000 0.217 77 A C 2.335 180.062 177.584 0.238 0.000 1.175 77 A CA 1.223 53.372 52.037 0.187 0.000 0.627 77 A CB -0.528 18.575 19.000 0.171 0.000 0.815 77 A HN 0.201 nan 8.150 nan 0.000 0.443 78 V N 0.600 120.636 119.914 0.204 0.000 2.261 78 V HA -0.279 3.841 4.120 -0.000 0.000 0.246 78 V C 2.414 178.633 176.094 0.210 0.000 1.047 78 V CA 2.282 64.714 62.300 0.220 0.000 1.015 78 V CB -0.802 31.116 31.823 0.158 0.000 0.642 78 V HN 0.645 nan 8.190 nan 0.000 0.446 79 D N -0.697 119.802 120.400 0.165 0.000 2.127 79 D HA -0.292 4.347 4.640 -0.000 0.000 0.190 79 D C 2.141 178.530 176.300 0.148 0.000 1.000 79 D CA 2.072 56.150 54.000 0.131 0.000 0.839 79 D CB -0.242 40.625 40.800 0.112 0.000 0.955 79 D HN 0.575 nan 8.370 nan 0.000 0.446 80 H N -0.734 118.411 119.070 0.126 0.000 2.353 80 H HA -0.194 4.361 4.556 -0.000 0.000 0.300 80 H C 2.096 177.535 175.328 0.185 0.000 1.090 80 H CA 1.575 57.703 56.048 0.133 0.000 1.327 80 H CB -0.396 29.446 29.762 0.133 0.000 1.383 80 H HN 0.255 nan 8.280 nan 0.000 0.508 81 Y N 0.983 121.412 120.300 0.215 0.000 2.163 81 Y HA -0.069 4.481 4.550 -0.000 0.000 0.288 81 Y C 2.762 178.710 175.900 0.080 0.000 1.136 81 Y CA 1.497 59.694 58.100 0.161 0.000 1.147 81 Y CB -0.936 37.625 38.460 0.169 0.000 0.987 81 Y HN 0.252 nan 8.280 nan 0.000 0.509 82 A N 0.010 122.853 122.820 0.038 0.000 1.908 82 A HA -0.160 4.159 4.320 -0.000 0.000 0.218 82 A C 2.560 180.097 177.584 -0.079 0.000 1.181 82 A CA 1.917 53.918 52.037 -0.060 0.000 0.627 82 A CB -1.669 17.351 19.000 0.034 0.000 0.818 82 A HN 0.569 nan 8.150 nan 0.000 0.445 83 G N -0.996 107.770 108.800 -0.058 0.000 2.446 83 G HA2 -0.270 3.690 3.960 -0.000 0.000 0.217 83 G HA3 -0.270 3.690 3.960 -0.000 0.000 0.217 83 G C 1.611 176.442 174.900 -0.115 0.000 1.168 83 G CA 1.033 46.080 45.100 -0.089 0.000 0.771 83 G HN 0.648 nan 8.290 nan 0.000 0.551 84 Q N -0.311 119.408 119.800 -0.136 0.000 2.124 84 Q HA 0.044 4.383 4.340 -0.000 0.000 0.202 84 Q C 2.693 178.611 176.000 -0.137 0.000 0.977 84 Q CA 0.801 56.537 55.803 -0.113 0.000 0.850 84 Q CB -0.234 28.486 28.738 -0.029 0.000 0.901 84 Q HN 0.457 nan 8.270 nan 0.000 0.429 85 L N -0.144 120.953 121.223 -0.211 0.000 2.083 85 L HA -0.175 4.165 4.340 -0.000 0.000 0.209 85 L C 2.404 179.216 176.870 -0.096 0.000 1.083 85 L CA 0.539 55.257 54.840 -0.203 0.000 0.752 85 L CB -0.362 41.539 42.059 -0.262 0.000 0.899 85 L HN 0.338 nan 8.230 nan 0.000 0.433 86 M N -0.058 119.500 119.600 -0.071 0.000 2.149 86 M HA -0.161 4.319 4.480 -0.000 0.000 0.261 86 M C 2.634 178.914 176.300 -0.033 0.000 1.064 86 M CA 1.943 57.225 55.300 -0.031 0.000 1.102 86 M CB -1.247 31.337 32.600 -0.025 0.000 1.369 86 M HN 0.414 nan 8.290 nan 0.000 0.408 87 S N -0.173 115.497 115.700 -0.050 0.000 2.500 87 S HA -0.073 4.396 4.470 -0.000 0.000 0.239 87 S C 1.789 176.367 174.600 -0.037 0.000 0.989 87 S CA 0.753 58.928 58.200 -0.042 0.000 0.951 87 S CB -0.683 62.488 63.200 -0.048 0.000 0.759 87 S HN 0.541 nan 8.310 nan 0.000 0.523 88 L N 0.433 121.631 121.223 -0.043 0.000 2.416 88 L HA 0.146 4.486 4.340 -0.000 0.000 0.216 88 L C -0.071 176.796 176.870 -0.004 0.000 1.098 88 L CA 0.133 54.952 54.840 -0.035 0.000 0.840 88 L CB -0.493 41.527 42.059 -0.066 0.000 0.981 88 L HN 0.152 nan 8.230 nan 0.000 0.462 89 D N 1.488 121.891 120.400 0.006 0.000 2.737 89 D HA -0.169 4.470 4.640 -0.000 0.000 0.238 89 D C 0.029 176.356 176.300 0.045 0.000 1.157 89 D CA 0.738 54.751 54.000 0.021 0.000 0.694 89 D CB -1.112 39.694 40.800 0.009 0.000 1.021 89 D HN 0.240 nan 8.370 nan 0.000 0.420 90 I N 0.442 121.061 120.570 0.083 0.000 2.692 90 I HA -0.073 4.097 4.170 -0.000 0.000 0.284 90 I C 1.383 177.579 176.117 0.133 0.000 1.159 90 I CA -0.154 61.231 61.300 0.141 0.000 1.423 90 I CB 0.367 38.509 38.000 0.236 0.000 1.380 90 I HN -0.009 nan 8.210 nan 0.000 0.580 91 N N 4.167 122.938 118.700 0.117 0.000 2.427 91 N HA -0.064 4.675 4.740 -0.000 0.000 0.269 91 N C 0.798 176.299 175.510 -0.015 0.000 1.235 91 N CA 0.445 53.523 53.050 0.046 0.000 0.934 91 N CB 0.797 39.310 38.487 0.044 0.000 1.121 91 N HN 0.638 nan 8.380 nan 0.000 0.480 92 T N 2.049 116.487 114.554 -0.194 0.000 3.163 92 T HA -0.006 4.344 4.350 -0.000 0.000 0.260 92 T C 0.244 174.686 174.700 -0.431 0.000 1.156 92 T CA 0.450 62.205 62.100 -0.575 0.000 1.072 92 T CB -0.231 68.368 68.868 -0.448 0.000 0.937 92 T HN 0.541 nan 8.240 nan 0.000 0.528 93 E N 1.380 121.462 120.200 -0.197 0.000 2.343 93 E HA 0.245 4.595 4.350 -0.000 0.000 0.269 93 E C 0.055 176.599 176.600 -0.094 0.000 1.047 93 E CA -0.441 55.880 56.400 -0.131 0.000 0.874 93 E CB 0.853 30.509 29.700 -0.073 0.000 1.033 93 E HN 0.354 nan 8.360 nan 0.000 0.409 94 Q N 1.503 121.245 119.800 -0.097 0.000 2.631 94 Q HA 0.155 4.494 4.340 -0.000 0.000 0.210 94 Q C -0.518 175.449 176.000 -0.056 0.000 1.094 94 Q CA 0.551 56.301 55.803 -0.089 0.000 1.055 94 Q CB 0.639 29.326 28.738 -0.086 0.000 1.261 94 Q HN 0.447 nan 8.270 nan 0.000 0.615 95 M N 0.219 119.786 119.600 -0.055 0.000 2.472 95 M HA 0.294 4.774 4.480 -0.000 0.000 0.331 95 M C -1.297 174.992 176.300 -0.018 0.000 1.170 95 M CA -0.684 54.598 55.300 -0.029 0.000 1.009 95 M CB 1.679 34.265 32.600 -0.024 0.000 1.672 95 M HN 0.693 nan 8.290 nan 0.000 0.453 96 C N 5.058 124.353 119.300 -0.009 0.000 2.135 96 C HA 0.602 5.062 4.460 -0.000 0.000 0.345 96 C C 1.075 176.066 174.990 0.002 0.000 1.067 96 C CA -0.701 58.315 59.018 -0.004 0.000 1.517 96 C CB -1.623 26.115 27.740 -0.003 0.000 1.923 96 C HN 0.830 nan 8.230 nan 0.000 0.466 183 D N 0.839 121.263 120.400 0.041 0.000 2.149 183 D HA -0.019 4.621 4.640 -0.000 0.000 0.206 183 D C -0.194 176.144 176.300 0.063 0.000 0.967 183 D CA 0.579 54.607 54.000 0.047 0.000 0.848 183 D CB 0.255 41.079 40.800 0.040 0.000 0.998 183 D HN 0.330 nan 8.370 nan 0.000 0.474 184 S N 0.549 116.291 115.700 0.071 0.000 3.902 184 S HA 0.082 4.552 4.470 -0.000 0.000 0.176 184 S C 0.668 175.333 174.600 0.109 0.000 1.153 184 S CA -0.221 58.038 58.200 0.098 0.000 0.954 184 S CB 0.193 63.450 63.200 0.096 0.000 1.530 184 S HN 0.174 nan 8.310 nan 0.000 0.445 185 V N 0.668 120.641 119.914 0.099 0.000 3.252 185 V HA 0.228 4.348 4.120 -0.000 0.000 0.320 185 V C 1.536 177.678 176.094 0.081 0.000 1.459 185 V CA 0.345 62.700 62.300 0.093 0.000 1.095 185 V CB 0.226 32.091 31.823 0.070 0.000 0.997 185 V HN 0.670 nan 8.190 nan 0.000 0.469 186 A N -0.147 122.734 122.820 0.102 0.000 2.072 186 A HA 0.027 4.347 4.320 -0.000 0.000 0.216 186 A C 1.947 179.530 177.584 -0.002 0.000 1.156 186 A CA 1.247 53.342 52.037 0.097 0.000 0.701 186 A CB -0.139 18.978 19.000 0.195 0.000 0.816 186 A HN 0.464 nan 8.150 nan 0.000 0.458 187 M N -0.725 118.900 119.600 0.042 0.000 2.349 187 M HA -0.010 4.470 4.480 -0.000 0.000 0.266 187 M C 1.823 178.124 176.300 0.002 0.000 1.076 187 M CA 0.970 56.233 55.300 -0.062 0.000 1.126 187 M CB -0.004 32.730 32.600 0.223 0.000 1.392 187 M HN 0.327 nan 8.290 nan 0.000 0.440 188 R N -0.510 120.045 120.500 0.092 0.000 2.280 188 R HA 0.009 4.349 4.340 -0.000 0.000 0.207 188 R C 1.796 178.076 176.300 -0.033 0.000 1.043 188 R CA 0.687 56.855 56.100 0.112 0.000 1.006 188 R CB -0.055 30.338 30.300 0.155 0.000 0.885 188 R HN 0.423 nan 8.270 nan 0.000 0.467 189 M N -0.494 119.052 119.600 -0.090 0.000 2.287 189 M HA 0.060 4.539 4.480 -0.000 0.000 0.266 189 M C 2.269 178.428 176.300 -0.235 0.000 1.079 189 M CA 1.074 56.304 55.300 -0.117 0.000 1.146 189 M CB -0.422 32.132 32.600 -0.077 0.000 1.374 189 M HN 0.144 nan 8.290 nan 0.000 0.435 190 A N -0.346 122.198 122.820 -0.460 0.000 1.855 190 A HA -0.009 4.311 4.320 -0.000 0.000 0.213 190 A C 1.224 178.349 177.584 -0.766 0.000 1.195 190 A CA 1.077 52.642 52.037 -0.788 0.000 0.610 190 A CB -0.492 17.566 19.000 -1.569 0.000 0.837 190 A HN 0.414 nan 8.150 nan 0.000 0.444 191 F N -0.035 119.726 119.950 -0.315 0.000 2.708 191 F HA 0.319 4.846 4.527 -0.000 0.000 0.300 191 F C 2.015 177.308 175.800 -0.846 0.000 1.118 191 F CA -0.354 57.323 58.000 -0.538 0.000 1.307 191 F CB -0.355 38.228 39.000 -0.694 0.000 0.986 191 F HN 0.214 nan 8.300 nan 0.000 0.522 192 G N 0.644 109.241 108.800 -0.338 0.000 2.440 192 G HA2 -0.290 3.670 3.960 -0.000 0.000 0.218 192 G HA3 -0.290 3.670 3.960 -0.000 0.000 0.218 192 G C 1.771 176.630 174.900 -0.067 0.000 1.154 192 G CA 0.929 45.923 45.100 -0.176 0.000 0.767 192 G HN 0.262 nan 8.290 nan 0.000 0.552 193 N N 0.017 118.719 118.700 0.004 0.000 2.270 193 N HA -0.043 4.697 4.740 -0.000 0.000 0.181 193 N C 2.087 177.671 175.510 0.123 0.000 1.016 193 N CA 0.697 53.803 53.050 0.095 0.000 0.870 193 N CB -0.117 38.451 38.487 0.136 0.000 0.979 193 N HN 0.262 nan 8.380 nan 0.000 0.431 194 L N 0.913 122.151 121.223 0.026 0.000 1.994 194 L HA -0.144 4.196 4.340 -0.000 0.000 0.208 194 L C 1.792 178.685 176.870 0.039 0.000 1.071 194 L CA 1.663 56.457 54.840 -0.077 0.000 0.745 194 L CB -1.129 40.615 42.059 -0.525 0.000 0.892 194 L HN 0.057 nan 8.230 nan 0.000 0.431 195 Y N 0.262 120.527 120.300 -0.059 0.000 2.151 195 Y HA -0.189 4.360 4.550 -0.000 0.000 0.284 195 Y C 2.667 178.694 175.900 0.213 0.000 1.166 195 Y CA 0.842 58.940 58.100 -0.004 0.000 1.163 195 Y CB -1.825 36.665 38.460 0.051 0.000 0.974 195 Y HN 0.324 nan 8.280 nan 0.000 0.511 196 A N 0.127 123.136 122.820 0.314 0.000 1.933 196 A HA -0.096 4.224 4.320 -0.000 0.000 0.218 196 A C 2.550 180.280 177.584 0.243 0.000 1.175 196 A CA 1.953 54.134 52.037 0.239 0.000 0.628 196 A CB -1.148 17.935 19.000 0.139 0.000 0.814 196 A HN 0.403 nan 8.150 nan 0.000 0.444 197 A N -0.864 122.101 122.820 0.242 0.000 1.858 197 A HA 0.011 4.331 4.320 -0.000 0.000 0.216 197 A C 1.920 179.624 177.584 0.200 0.000 1.190 197 A CA 1.599 53.759 52.037 0.205 0.000 0.617 197 A CB -0.819 18.313 19.000 0.220 0.000 0.827 197 A HN 0.429 nan 8.150 nan 0.000 0.443 198 F N -0.076 119.871 119.950 -0.005 0.000 2.126 198 F HA -0.180 4.347 4.527 -0.001 0.000 0.299 198 F C 2.542 178.275 175.800 -0.111 0.000 1.096 198 F CA 1.528 59.476 58.000 -0.087 0.000 1.255 198 F CB -0.818 38.079 39.000 -0.172 0.000 0.997 198 F HN 0.357 nan 8.300 nan 0.000 0.479 199 H N 0.331 119.493 119.070 0.152 0.000 2.352 199 H HA -0.105 4.451 4.556 -0.000 0.000 0.299 199 H C 2.034 177.376 175.328 0.023 0.000 1.097 199 H CA 1.626 57.708 56.048 0.057 0.000 1.311 199 H CB -0.126 29.671 29.762 0.058 0.000 1.377 199 H HN 0.288 nan 8.280 nan 0.000 0.504 200 K N 0.378 120.871 120.400 0.155 0.000 2.296 200 K HA -0.004 4.316 4.320 -0.000 0.000 0.200 200 K C 0.291 176.906 176.600 0.025 0.000 1.048 200 K CA 0.446 56.781 56.287 0.079 0.000 0.966 200 K CB 0.385 32.929 32.500 0.073 0.000 0.754 200 K HN 0.191 nan 8.250 nan 0.000 0.466 201 N N 1.682 120.375 118.700 -0.010 0.000 2.757 201 N HA 0.161 4.901 4.740 -0.000 0.000 0.296 201 N C -2.812 172.636 175.510 -0.102 0.000 1.874 201 N CA -0.989 52.028 53.050 -0.055 0.000 0.885 201 N CB 1.294 39.729 38.487 -0.086 0.000 1.242 201 N HN 0.094 nan 8.380 nan 0.000 0.488 202 P HA 0.347 nan 4.420 nan 0.000 0.280 202 P C 0.312 177.600 177.300 -0.020 0.000 1.244 202 P CA 0.419 63.410 63.100 -0.182 0.000 0.784 202 P CB 1.812 33.252 31.700 -0.433 0.000 0.913 203 G N 0.886 109.747 108.800 0.102 0.000 2.368 203 G HA2 0.095 4.054 3.960 -0.000 0.000 0.269 203 G HA3 0.095 4.054 3.960 -0.000 0.000 0.269 203 G C 0.389 175.359 174.900 0.116 0.000 1.291 203 G CA -0.130 45.119 45.100 0.248 0.000 0.903 203 G HN 0.315 nan 8.290 nan 0.000 0.483 204 V N -0.505 119.457 119.914 0.080 0.000 3.461 204 V HA 0.233 4.352 4.120 -0.000 0.000 0.267 204 V C 2.131 178.253 176.094 0.047 0.000 1.186 204 V CA 1.209 63.537 62.300 0.046 0.000 1.154 204 V CB -0.577 31.262 31.823 0.026 0.000 0.802 204 V HN 0.569 nan 8.190 nan 0.000 0.474 205 I N 2.520 123.098 120.570 0.014 0.000 2.296 205 I HA -0.094 4.076 4.170 -0.000 0.000 0.242 205 I C 2.867 178.955 176.117 -0.049 0.000 1.087 205 I CA 2.135 63.426 61.300 -0.014 0.000 1.393 205 I CB -1.628 36.340 38.000 -0.054 0.000 1.093 205 I HN 0.539 nan 8.210 nan 0.000 0.421 206 T N -0.888 113.572 114.554 -0.156 0.000 2.857 206 T HA 0.045 4.395 4.350 -0.000 0.000 0.266 206 T C 1.629 176.328 174.700 -0.002 0.000 1.048 206 T CA 0.951 62.841 62.100 -0.350 0.000 1.139 206 T CB -0.659 67.812 68.868 -0.661 0.000 0.874 206 T HN 0.519 nan 8.240 nan 0.000 0.455 207 G N 0.593 109.420 108.800 0.044 0.000 2.182 207 G HA2 -0.126 3.834 3.960 -0.000 0.000 0.248 207 G HA3 -0.126 3.834 3.960 -0.000 0.000 0.248 207 G C 0.001 174.955 174.900 0.091 0.000 1.042 207 G CA 0.311 45.462 45.100 0.084 0.000 0.775 207 G HN 1.091 nan 8.290 nan 0.000 0.501 208 S N -1.402 114.344 115.700 0.077 0.000 2.540 208 S HA 0.811 5.281 4.470 -0.000 0.000 0.275 208 S C 0.632 175.274 174.600 0.070 0.000 1.123 208 S CA 0.463 58.714 58.200 0.085 0.000 0.907 208 S CB 1.716 65.000 63.200 0.140 0.000 1.081 208 S HN 1.676 nan 8.310 nan 0.000 0.476 209 A N 3.273 126.164 122.820 0.119 0.000 2.343 209 A HA 0.420 4.739 4.320 -0.000 0.000 0.223 209 A C 0.281 177.829 177.584 -0.060 0.000 1.214 209 A CA 0.025 52.161 52.037 0.164 0.000 0.900 209 A CB -0.065 19.327 19.000 0.654 0.000 0.942 209 A HN 0.807 nan 8.150 nan 0.000 0.507 210 V N 1.351 121.025 119.914 -0.400 0.000 2.479 210 V HA 0.316 4.435 4.120 -0.000 0.000 0.284 210 V C 1.494 177.337 176.094 -0.419 0.000 0.981 210 V CA 1.574 63.430 62.300 -0.740 0.000 1.139 210 V CB -0.743 30.589 31.823 -0.817 0.000 0.947 210 V HN 1.111 nan 8.190 nan 0.000 0.468 211 G N 3.154 111.906 108.800 -0.081 0.000 2.148 211 G HA2 -0.207 3.753 3.960 -0.000 0.000 0.203 211 G HA3 -0.207 3.753 3.960 -0.000 0.000 0.203 211 G C 0.287 175.287 174.900 0.166 0.000 0.993 211 G CA -0.197 45.004 45.100 0.168 0.000 0.661 211 G HN 1.203 nan 8.290 nan 0.000 0.518 212 C N -0.367 119.024 119.300 0.152 0.000 2.480 212 C HA 0.764 5.224 4.460 -0.000 0.000 0.358 212 C C 0.363 175.463 174.990 0.183 0.000 1.309 212 C CA -0.759 58.284 59.018 0.041 0.000 2.465 212 C CB 1.778 29.393 27.740 -0.209 0.000 2.379 212 C HN 0.414 nan 8.230 nan 0.000 0.642 213 D N 1.619 122.114 120.400 0.157 0.000 2.473 213 D HA 0.341 4.981 4.640 -0.000 0.000 0.226 213 D C -1.649 174.791 176.300 0.233 0.000 1.089 213 D CA -1.811 52.262 54.000 0.122 0.000 0.883 213 D CB 1.241 42.096 40.800 0.092 0.000 1.029 213 D HN 0.279 nan 8.370 nan 0.000 0.517 214 P HA -0.163 nan 4.420 nan 0.000 0.218 214 P C 0.831 178.174 177.300 0.070 0.000 1.152 214 P CA 1.003 64.111 63.100 0.013 0.000 0.857 214 P CB 0.367 31.787 31.700 -0.466 0.000 0.787 215 D N -1.342 119.131 120.400 0.122 0.000 2.182 215 D HA -0.115 4.525 4.640 -0.000 0.000 0.201 215 D C 1.814 178.425 176.300 0.518 0.000 0.986 215 D CA 1.133 55.360 54.000 0.378 0.000 0.847 215 D CB -0.094 40.974 40.800 0.447 0.000 0.942 215 D HN 0.278 nan 8.370 nan 0.000 0.467 216 L N -1.278 120.139 121.223 0.324 0.000 2.445 216 L HA 0.071 4.411 4.340 -0.000 0.000 0.207 216 L C 2.064 179.211 176.870 0.462 0.000 1.053 216 L CA -0.098 54.890 54.840 0.247 0.000 0.841 216 L CB -0.182 41.893 42.059 0.028 0.000 1.074 216 L HN -0.146 nan 8.230 nan 0.000 0.479 217 F N 0.198 120.350 119.950 0.337 0.000 2.333 217 F HA -0.210 4.317 4.527 -0.000 0.000 0.300 217 F C 2.126 178.224 175.800 0.496 0.000 1.083 217 F CA 1.317 59.548 58.000 0.386 0.000 1.395 217 F CB -0.230 39.023 39.000 0.422 0.000 1.056 217 F HN 0.121 nan 8.300 nan 0.000 0.529 218 W N -0.123 121.295 121.300 0.197 0.000 2.425 218 W HA -0.182 4.477 4.660 -0.001 0.000 0.277 218 W C 2.258 178.816 176.519 0.065 0.000 1.231 218 W CA 1.093 58.501 57.345 0.105 0.000 1.248 218 W CB -0.267 29.229 29.460 0.060 0.000 1.117 218 W HN -0.074 nan 8.180 nan 0.000 0.568 219 S N -0.041 115.833 115.700 0.290 0.000 2.481 219 S HA -0.085 4.385 4.470 -0.000 0.000 0.231 219 S C 1.442 176.028 174.600 -0.023 0.000 0.996 219 S CA 0.910 59.181 58.200 0.120 0.000 0.942 219 S CB -0.020 63.265 63.200 0.141 0.000 0.768 219 S HN 0.316 nan 8.310 nan 0.000 0.520 220 K N 0.918 121.265 120.400 -0.089 0.000 2.168 220 K HA 0.249 4.569 4.320 -0.000 0.000 0.201 220 K C 1.785 178.189 176.600 -0.327 0.000 1.049 220 K CA 0.396 56.576 56.287 -0.179 0.000 0.974 220 K CB -0.226 32.194 32.500 -0.133 0.000 0.792 220 K HN 0.221 nan 8.250 nan 0.000 0.463 221 I N 1.912 122.163 120.570 -0.532 0.000 2.147 221 I HA -0.301 3.869 4.170 -0.000 0.000 0.245 221 I C -0.921 174.973 176.117 -0.372 0.000 1.059 221 I CA 1.786 62.777 61.300 -0.514 0.000 1.320 221 I CB -1.186 36.470 38.000 -0.574 0.000 1.021 221 I HN 0.085 nan 8.210 nan 0.000 0.415 222 P HA -0.115 nan 4.420 nan 0.000 0.217 222 P C 1.795 178.938 177.300 -0.262 0.000 1.150 222 P CA 1.158 63.888 63.100 -0.618 0.000 0.832 222 P CB 0.052 31.205 31.700 -0.911 0.000 0.787 223 V N -1.008 118.775 119.914 -0.219 0.000 2.809 223 V HA -0.115 4.005 4.120 -0.000 0.000 0.256 223 V C 1.976 178.016 176.094 -0.090 0.000 1.080 223 V CA 1.383 63.606 62.300 -0.128 0.000 1.102 223 V CB -0.967 30.793 31.823 -0.107 0.000 0.705 223 V HN 0.122 nan 8.190 nan 0.000 0.475 224 L N -1.119 120.041 121.223 -0.105 0.000 2.585 224 L HA 0.226 4.566 4.340 -0.000 0.000 0.226 224 L C 0.666 177.505 176.870 -0.052 0.000 1.113 224 L CA 0.126 54.923 54.840 -0.070 0.000 0.876 224 L CB -0.054 41.957 42.059 -0.080 0.000 1.072 224 L HN 0.262 nan 8.230 nan 0.000 0.468 225 M N -0.154 119.426 119.600 -0.034 0.000 2.478 225 M HA 0.323 4.802 4.480 -0.000 0.000 0.327 225 M C 0.260 176.567 176.300 0.011 0.000 1.187 225 M CA -0.336 54.963 55.300 -0.001 0.000 1.022 225 M CB 1.465 34.115 32.600 0.084 0.000 1.629 225 M HN -0.127 nan 8.290 nan 0.000 0.461 226 E N 1.113 121.305 120.200 -0.012 0.000 2.369 226 E HA 0.035 4.385 4.350 -0.000 0.000 0.255 226 E C 0.723 177.315 176.600 -0.013 0.000 1.172 226 E CA 0.003 56.384 56.400 -0.031 0.000 0.932 226 E CB 0.693 30.356 29.700 -0.061 0.000 1.040 226 E HN 0.675 nan 8.360 nan 0.000 0.454 227 E N 0.729 120.907 120.200 -0.036 0.000 2.070 227 E HA -0.169 4.181 4.350 -0.000 0.000 0.197 227 E C -0.262 176.324 176.600 -0.024 0.000 1.004 227 E CA 1.185 57.578 56.400 -0.013 0.000 0.805 227 E CB 0.274 29.950 29.700 -0.041 0.000 0.744 227 E HN 0.060 nan 8.360 nan 0.000 0.451 228 K N 1.202 121.587 120.400 -0.025 0.000 2.234 228 K HA 0.294 4.613 4.320 -0.000 0.000 0.277 228 K C -0.323 176.272 176.600 -0.008 0.000 1.038 228 K CA -0.185 56.097 56.287 -0.008 0.000 0.888 228 K CB 1.208 33.739 32.500 0.053 0.000 1.091 228 K HN 0.123 nan 8.250 nan 0.000 0.467 229 L N 3.940 125.081 121.223 -0.137 0.000 2.379 229 L HA 0.555 4.895 4.340 -0.000 0.000 0.269 229 L C -0.012 176.854 176.870 -0.007 0.000 1.084 229 L CA -0.988 53.712 54.840 -0.233 0.000 0.802 229 L CB 0.325 42.035 42.059 -0.582 0.000 1.175 229 L HN 0.517 nan 8.230 nan 0.000 0.448 230 F N 0.581 120.440 119.950 -0.152 0.000 2.615 230 F HA 0.891 5.418 4.527 -0.000 0.000 0.312 230 F C -0.837 174.933 175.800 -0.051 0.000 1.119 230 F CA -0.743 57.223 58.000 -0.057 0.000 0.979 230 F CB 1.283 40.289 39.000 0.011 0.000 1.266 230 F HN 0.510 nan 8.300 nan 0.000 0.444 231 A N 2.951 125.840 122.820 0.114 0.000 2.593 231 A HA 0.992 5.311 4.320 -0.000 0.000 0.290 231 A C -1.715 175.987 177.584 0.196 0.000 1.126 231 A CA -0.561 51.442 52.037 -0.057 0.000 0.695 231 A CB 1.933 20.837 19.000 -0.159 0.000 1.290 231 A HN 1.857 nan 8.150 nan 0.000 0.414 232 F N -1.428 118.546 119.950 0.041 0.000 2.793 232 F HA 0.616 5.143 4.527 -0.000 0.000 0.316 232 F C -1.764 173.998 175.800 -0.064 0.000 1.147 232 F CA -1.086 56.945 58.000 0.052 0.000 0.930 232 F CB 0.453 39.544 39.000 0.151 0.000 1.277 232 F HN 0.447 nan 8.300 nan 0.000 0.443 233 D N 0.471 120.944 120.400 0.121 0.000 2.326 233 D HA 0.391 5.030 4.640 -0.000 0.000 0.248 233 D C -1.284 175.057 176.300 0.069 0.000 1.001 233 D CA -0.077 53.942 54.000 0.032 0.000 0.961 233 D CB 1.941 42.765 40.800 0.039 0.000 1.183 233 D HN 0.529 nan 8.370 nan 0.000 0.502 234 Y N -0.439 119.970 120.300 0.181 0.000 2.496 234 Y HA 0.343 4.893 4.550 -0.000 0.000 0.331 234 Y C 0.644 176.633 175.900 0.149 0.000 1.140 234 Y CA -0.478 57.760 58.100 0.230 0.000 1.166 234 Y CB 1.857 40.515 38.460 0.329 0.000 1.249 234 Y HN -0.006 nan 8.280 nan 0.000 0.479 235 T N 1.659 116.395 114.554 0.303 0.000 2.864 235 T HA 0.455 4.804 4.350 -0.000 0.000 0.310 235 T C 0.270 175.079 174.700 0.182 0.000 1.040 235 T CA -0.343 61.869 62.100 0.186 0.000 0.977 235 T CB 0.538 69.480 68.868 0.123 0.000 0.976 235 T HN 1.037 nan 8.240 nan 0.000 0.459 236 G N 2.469 111.366 108.800 0.161 0.000 2.256 236 G HA2 -0.324 3.635 3.960 -0.000 0.000 0.272 236 G HA3 -0.324 3.635 3.960 -0.000 0.000 0.272 236 G C 0.468 175.453 174.900 0.143 0.000 1.076 236 G CA 0.473 45.651 45.100 0.129 0.000 0.882 236 G HN 0.809 nan 8.290 nan 0.000 0.497 237 Y N 0.789 121.114 120.300 0.042 0.000 1.940 237 Y HA -0.299 4.251 4.550 -0.000 0.000 0.250 237 Y C 2.436 178.293 175.900 -0.071 0.000 1.132 237 Y CA 2.924 60.984 58.100 -0.067 0.000 1.079 237 Y CB -0.428 37.929 38.460 -0.172 0.000 0.940 237 Y HN 0.430 nan 8.280 nan 0.000 0.490 238 D N -0.126 120.321 120.400 0.077 0.000 2.172 238 D HA -0.246 4.393 4.640 -0.000 0.000 0.196 238 D C 2.147 178.447 176.300 0.001 0.000 0.999 238 D CA 1.792 55.804 54.000 0.020 0.000 0.856 238 D CB -0.506 40.368 40.800 0.124 0.000 0.934 238 D HN 0.514 nan 8.370 nan 0.000 0.453 239 A N 0.441 123.275 122.820 0.024 0.000 1.929 239 A HA -0.094 4.226 4.320 -0.000 0.000 0.216 239 A C 2.173 179.773 177.584 0.027 0.000 1.176 239 A CA 1.654 53.713 52.037 0.036 0.000 0.628 239 A CB -0.537 18.491 19.000 0.046 0.000 0.816 239 A HN 0.306 nan 8.150 nan 0.000 0.444 240 S N -0.288 115.409 115.700 -0.005 0.000 2.522 240 S HA 0.174 4.643 4.470 -0.000 0.000 0.227 240 S C 0.603 175.205 174.600 0.004 0.000 0.986 240 S CA -0.174 58.034 58.200 0.013 0.000 0.929 240 S CB -0.676 62.544 63.200 0.034 0.000 0.769 240 S HN 0.365 nan 8.310 nan 0.000 0.529 241 L N 3.138 124.308 121.223 -0.089 0.000 2.530 241 L HA 0.200 4.540 4.340 -0.000 0.000 0.273 241 L C 0.949 177.969 176.870 0.250 0.000 1.141 241 L CA -0.356 54.468 54.840 -0.026 0.000 0.905 241 L CB 0.116 42.041 42.059 -0.222 0.000 1.202 241 L HN 0.223 nan 8.230 nan 0.000 0.473 242 S N 4.640 120.587 115.700 0.412 0.000 2.587 242 S HA 0.142 4.612 4.470 -0.000 0.000 0.260 242 S C -1.350 173.453 174.600 0.339 0.000 1.353 242 S CA -0.886 57.502 58.200 0.313 0.000 0.995 242 S CB 0.966 64.315 63.200 0.249 0.000 0.912 242 S HN 0.411 nan 8.310 nan 0.000 0.568 243 P HA 0.047 nan 4.420 nan 0.000 0.217 243 P C 1.379 178.805 177.300 0.209 0.000 1.151 243 P CA 1.507 64.754 63.100 0.246 0.000 0.828 243 P CB -0.146 31.624 31.700 0.117 0.000 0.788 244 A N -0.736 122.113 122.820 0.048 0.000 1.884 244 A HA -0.231 4.089 4.320 -0.000 0.000 0.219 244 A C 2.043 179.567 177.584 -0.100 0.000 1.197 244 A CA 1.969 53.952 52.037 -0.090 0.000 0.637 244 A CB -2.053 16.792 19.000 -0.258 0.000 0.827 244 A HN 0.236 nan 8.150 nan 0.000 0.450 245 W N -1.469 119.842 121.300 0.018 0.000 2.308 245 W HA -0.217 4.443 4.660 -0.001 0.000 0.301 245 W C 2.015 178.435 176.519 -0.166 0.000 1.220 245 W CA 0.965 58.237 57.345 -0.121 0.000 1.240 245 W CB -0.598 28.700 29.460 -0.269 0.000 1.142 245 W HN 0.378 nan 8.180 nan 0.000 0.521 246 F N -0.008 120.063 119.950 0.202 0.000 2.206 246 F HA -0.146 4.381 4.527 -0.000 0.000 0.298 246 F C 2.441 178.290 175.800 0.082 0.000 1.090 246 F CA 1.261 59.329 58.000 0.114 0.000 1.323 246 F CB -0.774 38.262 39.000 0.060 0.000 1.028 246 F HN -0.226 nan 8.300 nan 0.000 0.492 247 E N 0.390 120.723 120.200 0.220 0.000 2.058 247 E HA -0.212 4.138 4.350 -0.000 0.000 0.194 247 E C 2.474 179.145 176.600 0.118 0.000 0.997 247 E CA 1.262 57.743 56.400 0.135 0.000 0.801 247 E CB -0.780 28.967 29.700 0.078 0.000 0.746 247 E HN 0.315 nan 8.360 nan 0.000 0.450 248 A N 1.274 124.151 122.820 0.096 0.000 1.917 248 A HA -0.200 4.120 4.320 -0.000 0.000 0.219 248 A C 2.274 179.950 177.584 0.154 0.000 1.182 248 A CA 1.590 53.691 52.037 0.107 0.000 0.633 248 A CB -0.693 18.364 19.000 0.095 0.000 0.819 248 A HN 0.271 nan 8.150 nan 0.000 0.448 249 L N -0.249 121.071 121.223 0.162 0.000 2.083 249 L HA -0.156 4.184 4.340 -0.000 0.000 0.209 249 L C 2.182 179.156 176.870 0.174 0.000 1.083 249 L CA 2.251 57.197 54.840 0.175 0.000 0.752 249 L CB -0.464 41.683 42.059 0.146 0.000 0.899 249 L HN 0.370 nan 8.230 nan 0.000 0.433 250 K N -1.030 119.467 120.400 0.162 0.000 2.025 250 K HA -0.143 4.177 4.320 -0.000 0.000 0.207 250 K C 2.056 178.747 176.600 0.152 0.000 1.049 250 K CA 1.929 58.310 56.287 0.156 0.000 0.933 250 K CB -0.319 32.267 32.500 0.143 0.000 0.714 250 K HN 0.334 nan 8.250 nan 0.000 0.438 251 M N 0.730 120.411 119.600 0.135 0.000 2.106 251 M HA -0.210 4.270 4.480 -0.000 0.000 0.259 251 M C 2.247 178.628 176.300 0.135 0.000 1.068 251 M CA 1.468 56.842 55.300 0.123 0.000 1.100 251 M CB -0.528 32.136 32.600 0.107 0.000 1.351 251 M HN -0.043 nan 8.290 nan 0.000 0.404 252 V N 0.742 120.749 119.914 0.154 0.000 2.343 252 V HA -0.248 3.872 4.120 -0.000 0.000 0.247 252 V C 2.282 178.460 176.094 0.140 0.000 1.051 252 V CA 1.628 64.017 62.300 0.148 0.000 1.036 252 V CB -0.651 31.288 31.823 0.193 0.000 0.654 252 V HN 0.484 nan 8.190 nan 0.000 0.451 253 L N -0.512 120.810 121.223 0.165 0.000 2.141 253 L HA -0.159 4.181 4.340 -0.000 0.000 0.209 253 L C 2.540 179.567 176.870 0.261 0.000 1.094 253 L CA 1.408 56.378 54.840 0.216 0.000 0.763 253 L CB -0.576 41.623 42.059 0.233 0.000 0.908 253 L HN 0.417 nan 8.230 nan 0.000 0.437 254 E N 0.485 120.803 120.200 0.197 0.000 2.028 254 E HA -0.216 4.134 4.350 -0.000 0.000 0.191 254 E C 2.067 178.750 176.600 0.139 0.000 0.988 254 E CA 1.118 57.617 56.400 0.165 0.000 0.799 254 E CB 0.019 29.794 29.700 0.126 0.000 0.755 254 E HN 0.409 nan 8.360 nan 0.000 0.447 255 K N 0.662 121.134 120.400 0.120 0.000 2.360 255 K HA -0.088 4.231 4.320 -0.000 0.000 0.201 255 K C 1.963 178.621 176.600 0.096 0.000 1.046 255 K CA 0.902 57.243 56.287 0.091 0.000 0.945 255 K CB -0.114 32.430 32.500 0.073 0.000 0.750 255 K HN 0.355 nan 8.250 nan 0.000 0.464 256 I N -4.731 115.929 120.570 0.149 0.000 3.976 256 I HA 0.348 4.518 4.170 -0.000 0.000 0.337 256 I C 0.871 177.121 176.117 0.222 0.000 1.359 256 I CA 0.112 61.515 61.300 0.172 0.000 1.098 256 I CB 0.774 38.889 38.000 0.192 0.000 1.027 256 I HN 0.135 nan 8.210 nan 0.000 0.394 257 G N 1.603 110.512 108.800 0.181 0.000 2.278 257 G HA2 -0.257 3.703 3.960 -0.000 0.000 0.210 257 G HA3 -0.257 3.703 3.960 -0.000 0.000 0.210 257 G C 0.193 175.082 174.900 -0.017 0.000 1.000 257 G CA -0.005 45.117 45.100 0.037 0.000 0.635 257 G HN 0.316 nan 8.290 nan 0.000 0.495 258 F N 2.711 122.734 119.950 0.122 0.000 2.663 258 F HA 0.427 4.954 4.527 -0.000 0.000 0.299 258 F C 2.201 178.111 175.800 0.183 0.000 1.143 258 F CA 0.213 58.313 58.000 0.167 0.000 1.387 258 F CB 0.133 39.331 39.000 0.331 0.000 1.019 258 F HN 0.207 nan 8.300 nan 0.000 0.523 259 G N 0.299 109.255 108.800 0.260 0.000 2.586 259 G HA2 -0.238 3.722 3.960 -0.000 0.000 0.215 259 G HA3 -0.238 3.722 3.960 -0.000 0.000 0.215 259 G C 1.375 176.374 174.900 0.166 0.000 1.128 259 G CA 1.070 46.292 45.100 0.203 0.000 0.774 259 G HN 0.449 nan 8.290 nan 0.000 0.543 260 D N 0.432 120.919 120.400 0.145 0.000 2.327 260 D HA -0.056 4.584 4.640 -0.000 0.000 0.205 260 D C 1.755 178.148 176.300 0.155 0.000 0.989 260 D CA -0.025 54.041 54.000 0.110 0.000 0.873 260 D CB -0.280 40.555 40.800 0.058 0.000 0.955 260 D HN 0.484 nan 8.370 nan 0.000 0.515 261 R N 1.385 122.024 120.500 0.232 0.000 2.791 261 R HA 0.300 4.639 4.340 -0.000 0.000 0.357 261 R C 1.438 178.045 176.300 0.512 0.000 1.173 261 R CA -0.082 56.236 56.100 0.364 0.000 1.060 261 R CB 0.059 30.455 30.300 0.159 0.000 1.406 261 R HN 0.081 nan 8.270 nan 0.000 0.580 262 V N -2.354 117.771 119.914 0.352 0.000 2.453 262 V HA -0.147 3.972 4.120 -0.000 0.000 0.247 262 V C 1.353 177.596 176.094 0.247 0.000 1.048 262 V CA 1.282 63.770 62.300 0.314 0.000 1.049 262 V CB -0.251 31.695 31.823 0.206 0.000 0.672 262 V HN 0.130 nan 8.190 nan 0.000 0.457 263 D N -0.179 120.319 120.400 0.162 0.000 2.311 263 D HA -0.168 4.471 4.640 -0.000 0.000 0.212 263 D C 1.857 178.188 176.300 0.053 0.000 0.972 263 D CA 1.499 55.531 54.000 0.053 0.000 0.887 263 D CB -0.350 40.426 40.800 -0.041 0.000 0.915 263 D HN 0.633 nan 8.370 nan 0.000 0.497 264 Y N 0.563 120.935 120.300 0.120 0.000 2.569 264 Y HA -0.118 4.432 4.550 -0.001 0.000 0.293 264 Y C 2.176 178.097 175.900 0.035 0.000 1.144 264 Y CA 0.257 58.437 58.100 0.132 0.000 1.321 264 Y CB 0.026 38.676 38.460 0.316 0.000 0.982 264 Y HN 0.016 nan 8.280 nan 0.000 0.558 265 I N -0.573 120.067 120.570 0.117 0.000 2.716 265 I HA -0.173 3.997 4.170 -0.000 0.000 0.259 265 I C 1.410 177.449 176.117 -0.131 0.000 1.172 265 I CA 0.862 62.115 61.300 -0.078 0.000 1.478 265 I CB -0.975 36.997 38.000 -0.046 0.000 1.104 265 I HN 0.211 nan 8.210 nan 0.000 0.439 266 D N 1.059 121.409 120.400 -0.085 0.000 2.354 266 D HA -0.209 4.430 4.640 -0.000 0.000 0.216 266 D C 2.107 178.308 176.300 -0.166 0.000 0.970 266 D CA 1.195 55.110 54.000 -0.142 0.000 0.905 266 D CB -0.300 40.448 40.800 -0.086 0.000 0.903 266 D HN 0.570 nan 8.370 nan 0.000 0.508 267 Y N 0.418 120.649 120.300 -0.115 0.000 2.619 267 Y HA 0.290 4.840 4.550 -0.000 0.000 0.308 267 Y C 2.107 177.929 175.900 -0.131 0.000 1.192 267 Y CA 0.345 58.395 58.100 -0.084 0.000 1.319 267 Y CB -0.758 37.702 38.460 -0.000 0.000 1.030 267 Y HN 0.059 nan 8.280 nan 0.000 0.517 268 L N -1.712 119.352 121.223 -0.266 0.000 3.316 268 L HA 0.111 4.451 4.340 -0.000 0.000 0.300 268 L C 0.290 176.737 176.870 -0.705 0.000 1.128 268 L CA -0.198 54.445 54.840 -0.328 0.000 1.111 268 L CB -0.071 41.873 42.059 -0.192 0.000 1.687 268 L HN 0.272 nan 8.230 nan 0.000 0.594 292 G N 1.426 109.971 108.800 -0.425 0.000 3.591 292 G HA2 0.365 4.325 3.960 -0.000 0.000 0.282 292 G HA3 0.365 4.325 3.960 -0.000 0.000 0.282 292 G C 0.672 175.496 174.900 -0.126 0.000 1.238 292 G CA 0.759 45.462 45.100 -0.662 0.000 0.993 292 G HN 0.486 nan 8.290 nan 0.000 0.542 293 T N 0.163 114.685 114.554 -0.054 0.000 2.896 293 T HA -0.090 4.260 4.350 -0.000 0.000 0.263 293 T C 2.788 177.470 174.700 -0.031 0.000 1.050 293 T CA 1.369 63.497 62.100 0.047 0.000 1.140 293 T CB 0.021 68.914 68.868 0.042 0.000 0.877 293 T HN 0.296 nan 8.240 nan 0.000 0.457 294 S N 1.388 117.004 115.700 -0.139 0.000 2.382 294 S HA -0.052 4.418 4.470 -0.000 0.000 0.228 294 S C 1.994 176.412 174.600 -0.303 0.000 1.027 294 S CA 0.754 58.820 58.200 -0.223 0.000 0.991 294 S CB -0.320 62.666 63.200 -0.358 0.000 0.823 294 S HN 0.302 nan 8.310 nan 0.000 0.469 295 I N 0.873 121.201 120.570 -0.403 0.000 2.090 295 I HA -0.111 4.058 4.170 -0.000 0.000 0.236 295 I C 2.048 177.889 176.117 -0.459 0.000 1.064 295 I CA 1.519 62.483 61.300 -0.559 0.000 1.324 295 I CB -1.624 35.859 38.000 -0.862 0.000 1.044 295 I HN 0.214 nan 8.210 nan 0.000 0.399 296 F N 1.590 121.396 119.950 -0.240 0.000 2.126 296 F HA -0.218 4.309 4.527 -0.001 0.000 0.299 296 F C 2.461 178.202 175.800 -0.099 0.000 1.096 296 F CA 1.375 59.282 58.000 -0.156 0.000 1.255 296 F CB -1.047 37.896 39.000 -0.095 0.000 0.997 296 F HN 0.203 nan 8.300 nan 0.000 0.479 297 N N -0.187 118.569 118.700 0.093 0.000 2.166 297 N HA -0.131 4.609 4.740 -0.000 0.000 0.186 297 N C 2.003 177.505 175.510 -0.014 0.000 1.019 297 N CA 1.415 54.506 53.050 0.068 0.000 0.856 297 N CB -0.531 38.007 38.487 0.086 0.000 0.993 297 N HN 0.158 nan 8.380 nan 0.000 0.426 298 S N 0.996 116.654 115.700 -0.070 0.000 2.368 298 S HA -0.004 4.466 4.470 -0.000 0.000 0.225 298 S C 2.013 176.603 174.600 -0.017 0.000 1.030 298 S CA 0.877 59.038 58.200 -0.064 0.000 0.999 298 S CB -0.087 63.074 63.200 -0.065 0.000 0.844 298 S HN 0.335 nan 8.310 nan 0.000 0.459 299 M N 0.722 120.342 119.600 0.033 0.000 2.213 299 M HA -0.039 4.441 4.480 -0.000 0.000 0.263 299 M C 1.603 177.909 176.300 0.009 0.000 1.062 299 M CA 1.069 56.448 55.300 0.131 0.000 1.105 299 M CB -0.490 32.248 32.600 0.231 0.000 1.385 299 M HN 0.243 nan 8.290 nan 0.000 0.417 300 I N 0.130 120.688 120.570 -0.019 0.000 2.439 300 I HA -0.216 3.954 4.170 -0.000 0.000 0.251 300 I C 2.002 178.013 176.117 -0.177 0.000 1.139 300 I CA 1.227 62.466 61.300 -0.100 0.000 1.438 300 I CB -1.462 36.408 38.000 -0.217 0.000 1.085 300 I HN 0.354 nan 8.210 nan 0.000 0.427 301 N N 1.510 120.140 118.700 -0.117 0.000 2.270 301 N HA -0.122 4.618 4.740 -0.000 0.000 0.181 301 N C 1.518 176.952 175.510 -0.126 0.000 1.016 301 N CA 0.961 53.946 53.050 -0.109 0.000 0.870 301 N CB -0.169 38.256 38.487 -0.103 0.000 0.979 301 N HN 0.297 nan 8.380 nan 0.000 0.431 302 N N 0.233 118.799 118.700 -0.223 0.000 2.188 302 N HA -0.060 4.680 4.740 -0.000 0.000 0.184 302 N C 1.656 177.003 175.510 -0.272 0.000 1.018 302 N CA 0.622 53.449 53.050 -0.371 0.000 0.858 302 N CB -0.011 37.932 38.487 -0.907 0.000 0.989 302 N HN 0.306 nan 8.380 nan 0.000 0.426 303 L N 0.929 122.044 121.223 -0.179 0.000 2.056 303 L HA -0.091 4.249 4.340 -0.000 0.000 0.207 303 L C 2.277 179.229 176.870 0.136 0.000 1.078 303 L CA 0.775 55.648 54.840 0.055 0.000 0.749 303 L CB -0.330 41.865 42.059 0.225 0.000 0.901 303 L HN 0.109 nan 8.230 nan 0.000 0.433 304 I N -0.039 120.478 120.570 -0.087 0.000 2.142 304 I HA -0.327 3.843 4.170 -0.000 0.000 0.240 304 I C 2.467 178.612 176.117 0.047 0.000 1.078 304 I CA 1.566 62.749 61.300 -0.196 0.000 1.343 304 I CB -0.246 37.498 38.000 -0.426 0.000 1.046 304 I HN 0.162 nan 8.210 nan 0.000 0.405 305 I N 0.430 121.057 120.570 0.094 0.000 2.208 305 I HA -0.306 3.864 4.170 -0.000 0.000 0.245 305 I C 2.772 178.966 176.117 0.129 0.000 1.097 305 I CA 1.485 62.893 61.300 0.180 0.000 1.363 305 I CB -0.466 37.649 38.000 0.192 0.000 1.051 305 I HN 0.214 nan 8.210 nan 0.000 0.413 306 R N 0.118 120.666 120.500 0.080 0.000 2.073 306 R HA -0.121 4.219 4.340 -0.000 0.000 0.234 306 R C 2.368 178.725 176.300 0.095 0.000 1.134 306 R CA 2.014 58.153 56.100 0.065 0.000 0.952 306 R CB -0.682 29.649 30.300 0.052 0.000 0.850 306 R HN 0.336 nan 8.270 nan 0.000 0.433 307 T N 1.905 116.531 114.554 0.120 0.000 2.652 307 T HA -0.126 4.224 4.350 -0.000 0.000 0.267 307 T C 1.915 176.652 174.700 0.062 0.000 1.039 307 T CA 1.259 63.429 62.100 0.116 0.000 1.153 307 T CB -0.247 68.671 68.868 0.084 0.000 0.863 307 T HN 0.127 nan 8.240 nan 0.000 0.428 308 L N 0.337 121.582 121.223 0.036 0.000 2.046 308 L HA -0.071 4.269 4.340 -0.000 0.000 0.208 308 L C 2.564 179.429 176.870 -0.007 0.000 1.077 308 L CA 1.141 55.984 54.840 0.005 0.000 0.747 308 L CB -0.733 41.325 42.059 -0.001 0.000 0.896 308 L HN 0.253 nan 8.230 nan 0.000 0.432 309 L N -0.469 120.774 121.223 0.034 0.000 2.017 309 L HA -0.234 4.105 4.340 -0.000 0.000 0.208 309 L C 2.564 179.484 176.870 0.083 0.000 1.073 309 L CA 1.228 56.094 54.840 0.043 0.000 0.745 309 L CB -0.428 41.630 42.059 -0.003 0.000 0.894 309 L HN 0.256 nan 8.230 nan 0.000 0.432 310 L N -0.262 121.025 121.223 0.107 0.000 2.046 310 L HA -0.245 4.095 4.340 -0.000 0.000 0.208 310 L C 2.626 179.621 176.870 0.208 0.000 1.077 310 L CA 1.438 56.395 54.840 0.195 0.000 0.747 310 L CB -0.474 41.761 42.059 0.293 0.000 0.896 310 L HN 0.265 nan 8.230 nan 0.000 0.432 311 K N -0.655 119.750 120.400 0.008 0.000 2.228 311 K HA -0.083 4.237 4.320 -0.000 0.000 0.202 311 K C 1.882 178.369 176.600 -0.188 0.000 1.051 311 K CA 1.212 57.322 56.287 -0.295 0.000 0.960 311 K CB 0.185 32.343 32.500 -0.571 0.000 0.743 311 K HN 0.207 nan 8.250 nan 0.000 0.458 312 T N -0.493 113.950 114.554 -0.184 0.000 2.894 312 T HA -0.017 4.333 4.350 -0.000 0.000 0.258 312 T C -0.239 174.167 174.700 -0.490 0.000 1.043 312 T CA 0.905 62.770 62.100 -0.392 0.000 1.141 312 T CB -0.037 68.499 68.868 -0.552 0.000 0.873 312 T HN 0.077 nan 8.240 nan 0.000 0.449 313 Y N 1.674 121.924 120.300 -0.084 0.000 2.426 313 Y HA 0.410 4.960 4.550 -0.000 0.000 0.325 313 Y C -0.016 175.875 175.900 -0.015 0.000 0.989 313 Y CA -1.552 56.506 58.100 -0.069 0.000 1.284 313 Y CB 0.778 39.166 38.460 -0.120 0.000 1.104 313 Y HN -0.306 nan 8.280 nan 0.000 0.481 314 K N 1.330 121.810 120.400 0.134 0.000 2.485 314 K HA 0.162 4.481 4.320 -0.000 0.000 0.277 314 K C 1.240 177.906 176.600 0.109 0.000 0.990 314 K CA 0.935 57.294 56.287 0.121 0.000 0.994 314 K CB 0.451 33.006 32.500 0.090 0.000 0.906 314 K HN 1.020 nan 8.250 nan 0.000 0.488 315 G N 2.292 111.152 108.800 0.101 0.000 2.189 315 G HA2 -0.317 3.643 3.960 -0.000 0.000 0.267 315 G HA3 -0.317 3.643 3.960 -0.000 0.000 0.267 315 G C 0.428 175.388 174.900 0.101 0.000 0.975 315 G CA 0.376 45.529 45.100 0.088 0.000 0.644 315 G HN 0.670 nan 8.290 nan 0.000 0.537 316 I N 1.078 121.709 120.570 0.102 0.000 2.880 316 I HA 0.194 4.364 4.170 -0.000 0.000 0.296 316 I C 0.188 176.394 176.117 0.149 0.000 1.220 316 I CA 0.242 61.604 61.300 0.103 0.000 1.435 316 I CB 0.474 38.473 38.000 -0.001 0.000 1.339 316 I HN 0.158 nan 8.210 nan 0.000 0.583 317 D N 6.825 127.378 120.400 0.256 0.000 2.428 317 D HA 0.186 4.825 4.640 -0.000 0.000 0.221 317 D C 0.953 177.416 176.300 0.271 0.000 1.123 317 D CA -0.215 53.938 54.000 0.254 0.000 0.869 317 D CB 0.692 41.673 40.800 0.301 0.000 1.032 317 D HN 0.501 nan 8.370 nan 0.000 0.506 318 L N 2.506 123.783 121.223 0.090 0.000 2.353 318 L HA -0.095 4.245 4.340 -0.000 0.000 0.220 318 L C 1.297 178.135 176.870 -0.053 0.000 1.133 318 L CA 0.564 55.335 54.840 -0.115 0.000 0.798 318 L CB -0.162 41.510 42.059 -0.645 0.000 0.922 318 L HN 0.421 nan 8.230 nan 0.000 0.445 319 D N -0.667 119.790 120.400 0.095 0.000 2.265 319 D HA -0.165 4.475 4.640 -0.000 0.000 0.208 319 D C 1.731 177.905 176.300 -0.211 0.000 0.977 319 D CA 1.149 55.168 54.000 0.031 0.000 0.871 319 D CB -0.065 40.636 40.800 -0.165 0.000 0.925 319 D HN 0.453 nan 8.370 nan 0.000 0.485 320 H N -0.513 118.599 119.070 0.069 0.000 2.526 320 H HA 0.122 4.678 4.556 -0.000 0.000 0.274 320 H C 0.482 175.797 175.328 -0.021 0.000 0.999 320 H CA -0.337 55.644 56.048 -0.112 0.000 1.157 320 H CB 0.254 29.738 29.762 -0.463 0.000 1.407 320 H HN 0.097 nan 8.280 nan 0.000 0.568 321 L N 2.321 123.692 121.223 0.246 0.000 2.313 321 L HA 0.214 4.554 4.340 -0.000 0.000 0.282 321 L C -0.319 176.634 176.870 0.138 0.000 1.092 321 L CA -0.155 54.856 54.840 0.285 0.000 0.831 321 L CB 0.526 42.706 42.059 0.202 0.000 1.159 321 L HN -0.228 nan 8.230 nan 0.000 0.442 322 K N 8.057 128.513 120.400 0.093 0.000 2.575 322 K HA 0.406 4.726 4.320 -0.000 0.000 0.236 322 K C -0.838 175.726 176.600 -0.059 0.000 0.976 322 K CA -0.207 56.090 56.287 0.018 0.000 0.985 322 K CB 1.352 33.850 32.500 -0.004 0.000 1.198 322 K HN 0.849 nan 8.250 nan 0.000 0.464 323 M N 0.798 120.359 119.600 -0.065 0.000 2.761 323 M HA 0.693 5.173 4.480 -0.000 0.000 0.305 323 M C -0.807 175.425 176.300 -0.113 0.000 1.235 323 M CA -1.010 54.199 55.300 -0.151 0.000 0.850 323 M CB 1.885 34.394 32.600 -0.151 0.000 1.744 323 M HN 0.227 nan 8.290 nan 0.000 0.480 324 I N 0.854 121.324 120.570 -0.166 0.000 2.644 324 I HA 0.775 4.945 4.170 -0.000 0.000 0.291 324 I C -1.113 175.028 176.117 0.040 0.000 1.180 324 I CA -0.820 60.444 61.300 -0.061 0.000 1.040 324 I CB 2.175 40.103 38.000 -0.120 0.000 1.255 324 I HN 0.975 nan 8.210 nan 0.000 0.422 325 A N 4.593 127.512 122.820 0.164 0.000 2.423 325 A HA 0.833 5.152 4.320 -0.000 0.000 0.304 325 A C -1.949 175.780 177.584 0.241 0.000 1.104 325 A CA -0.467 51.694 52.037 0.207 0.000 0.757 325 A CB 1.800 20.821 19.000 0.035 0.000 1.313 325 A HN 0.642 nan 8.150 nan 0.000 0.423 326 Y N 1.118 121.431 120.300 0.022 0.000 2.475 326 Y HA 0.486 5.036 4.550 -0.000 0.000 0.343 326 Y C 0.756 176.535 175.900 -0.202 0.000 1.068 326 Y CA 0.280 58.309 58.100 -0.118 0.000 1.307 326 Y CB 0.736 39.056 38.460 -0.234 0.000 1.097 326 Y HN 1.940 nan 8.280 nan 0.000 0.530 327 G N 4.365 113.159 108.800 -0.011 0.000 2.609 327 G HA2 -0.370 3.590 3.960 -0.000 0.000 0.288 327 G HA3 -0.370 3.590 3.960 -0.000 0.000 0.288 327 G C 0.647 175.292 174.900 -0.425 0.000 1.211 327 G CA 0.766 45.778 45.100 -0.146 0.000 0.963 327 G HN 0.742 nan 8.290 nan 0.000 0.541 328 D N 1.176 121.232 120.400 -0.573 0.000 2.398 328 D HA 0.236 4.876 4.640 -0.000 0.000 0.210 328 D C 0.294 176.409 176.300 -0.308 0.000 1.094 328 D CA 0.719 54.169 54.000 -0.916 0.000 0.839 328 D CB 0.143 40.177 40.800 -1.277 0.000 0.963 328 D HN 0.369 nan 8.370 nan 0.000 0.506 329 D N 0.567 120.860 120.400 -0.178 0.000 2.256 329 D HA 0.355 4.995 4.640 -0.000 0.000 0.250 329 D C -1.001 175.330 176.300 0.052 0.000 1.093 329 D CA -0.549 53.409 54.000 -0.069 0.000 0.882 329 D CB 1.745 42.464 40.800 -0.135 0.000 1.185 329 D HN -0.108 nan 8.370 nan 0.000 0.437 330 V N 5.322 125.254 119.914 0.031 0.000 2.851 330 V HA 0.483 4.603 4.120 -0.000 0.000 0.307 330 V C -1.411 174.591 176.094 -0.153 0.000 1.129 330 V CA -0.843 61.453 62.300 -0.008 0.000 0.932 330 V CB 1.801 33.517 31.823 -0.178 0.000 1.024 330 V HN 0.632 nan 8.190 nan 0.000 0.426 331 I N 6.155 126.554 120.570 -0.286 0.000 2.474 331 I HA 0.935 5.105 4.170 -0.000 0.000 0.294 331 I C -0.237 175.562 176.117 -0.529 0.000 1.005 331 I CA -0.118 60.896 61.300 -0.476 0.000 1.113 331 I CB 1.679 39.243 38.000 -0.727 0.000 1.289 331 I HN 0.982 nan 8.210 nan 0.000 0.436 332 A N 4.822 127.242 122.820 -0.667 0.000 2.594 332 A HA 0.892 5.212 4.320 -0.000 0.000 0.291 332 A C -1.101 176.066 177.584 -0.694 0.000 1.105 332 A CA -0.192 51.382 52.037 -0.771 0.000 0.694 332 A CB 1.861 20.122 19.000 -1.232 0.000 1.291 332 A HN 0.810 nan 8.150 nan 0.000 0.410 333 S N -0.721 114.785 115.700 -0.323 0.000 2.656 333 S HA 0.857 5.326 4.470 -0.000 0.000 0.273 333 S C -1.311 173.484 174.600 0.324 0.000 1.168 333 S CA -0.613 57.594 58.200 0.012 0.000 0.817 333 S CB 1.380 64.537 63.200 -0.072 0.000 1.146 333 S HN 1.905 nan 8.310 nan 0.000 0.475 334 Y N -0.154 120.216 120.300 0.118 0.000 2.641 334 Y HA 0.490 5.039 4.550 -0.000 0.000 0.333 334 Y C -2.783 173.090 175.900 -0.044 0.000 1.174 334 Y CA -1.736 56.408 58.100 0.072 0.000 1.057 334 Y CB 1.948 40.464 38.460 0.094 0.000 1.322 334 Y HN 0.492 nan 8.280 nan 0.000 0.457 335 P HA -0.035 nan 4.420 nan 0.000 0.226 335 P C -0.704 176.289 177.300 -0.512 0.000 1.153 335 P CA 1.668 64.434 63.100 -0.556 0.000 0.777 335 P CB 0.191 31.384 31.700 -0.844 0.000 0.794 336 H N -0.920 118.202 119.070 0.086 0.000 2.679 336 H HA 0.261 4.817 4.556 -0.000 0.000 0.367 336 H C 0.043 175.417 175.328 0.076 0.000 1.162 336 H CA -0.893 55.211 56.048 0.092 0.000 1.181 336 H CB 1.028 30.839 29.762 0.082 0.000 1.693 336 H HN -0.004 nan 8.280 nan 0.000 0.538 337 E N 1.526 121.802 120.200 0.126 0.000 2.493 337 E HA 0.123 4.472 4.350 -0.000 0.000 0.255 337 E C -0.395 176.143 176.600 -0.104 0.000 0.999 337 E CA 0.071 56.485 56.400 0.023 0.000 0.934 337 E CB 0.601 30.309 29.700 0.014 0.000 0.940 337 E HN 0.116 nan 8.360 nan 0.000 0.473 338 V N 3.839 123.638 119.914 -0.190 0.000 2.483 338 V HA 0.078 4.198 4.120 -0.000 0.000 0.295 338 V C 0.121 176.055 176.094 -0.266 0.000 1.035 338 V CA -0.666 61.383 62.300 -0.418 0.000 0.896 338 V CB 1.755 33.023 31.823 -0.925 0.000 0.986 338 V HN 0.646 nan 8.190 nan 0.000 0.447 339 D N 3.676 123.999 120.400 -0.128 0.000 2.396 339 D HA 0.367 5.006 4.640 -0.000 0.000 0.225 339 D C 0.877 177.032 176.300 -0.241 0.000 1.121 339 D CA -0.067 53.857 54.000 -0.127 0.000 0.853 339 D CB 1.997 42.754 40.800 -0.072 0.000 1.043 339 D HN 0.605 nan 8.370 nan 0.000 0.500 340 A N 3.046 125.727 122.820 -0.232 0.000 2.070 340 A HA -0.179 4.141 4.320 -0.000 0.000 0.220 340 A C 2.111 179.209 177.584 -0.811 0.000 1.159 340 A CA 1.773 53.618 52.037 -0.320 0.000 0.656 340 A CB -0.324 18.709 19.000 0.055 0.000 0.800 340 A HN 0.606 nan 8.150 nan 0.000 0.453 341 S N -0.436 114.700 115.700 -0.940 0.000 2.453 341 S HA 0.005 4.475 4.470 -0.000 0.000 0.231 341 S C 1.687 175.921 174.600 -0.609 0.000 1.005 341 S CA 1.217 58.714 58.200 -1.172 0.000 0.949 341 S CB -0.482 62.314 63.200 -0.673 0.000 0.774 341 S HN 0.475 nan 8.310 nan 0.000 0.510 342 L N 0.271 121.226 121.223 -0.447 0.000 2.307 342 L HA 0.238 4.577 4.340 -0.000 0.000 0.211 342 L C 2.378 179.032 176.870 -0.360 0.000 1.099 342 L CA 0.375 55.002 54.840 -0.356 0.000 0.816 342 L CB -0.395 41.458 42.059 -0.343 0.000 0.952 342 L HN 0.283 nan 8.230 nan 0.000 0.455 343 L N -0.127 120.860 121.223 -0.392 0.000 2.093 343 L HA -0.138 4.202 4.340 -0.000 0.000 0.208 343 L C 2.917 179.572 176.870 -0.359 0.000 1.085 343 L CA 1.042 55.669 54.840 -0.354 0.000 0.755 343 L CB -0.741 41.087 42.059 -0.384 0.000 0.904 343 L HN 0.233 nan 8.230 nan 0.000 0.435 344 A N -0.403 122.150 122.820 -0.445 0.000 1.908 344 A HA -0.238 4.082 4.320 -0.000 0.000 0.218 344 A C 2.261 179.734 177.584 -0.186 0.000 1.181 344 A CA 1.412 53.253 52.037 -0.326 0.000 0.627 344 A CB -0.412 18.414 19.000 -0.290 0.000 0.818 344 A HN 0.382 nan 8.150 nan 0.000 0.445 345 Q N 0.080 119.761 119.800 -0.199 0.000 2.135 345 Q HA -0.113 4.227 4.340 -0.000 0.000 0.204 345 Q C 2.405 178.337 176.000 -0.112 0.000 0.981 345 Q CA 1.792 57.512 55.803 -0.138 0.000 0.856 345 Q CB -0.746 27.899 28.738 -0.155 0.000 0.902 345 Q HN 0.643 nan 8.270 nan 0.000 0.425 346 S N 0.225 115.848 115.700 -0.127 0.000 2.383 346 S HA -0.058 4.412 4.470 -0.000 0.000 0.227 346 S C 1.925 176.571 174.600 0.076 0.000 1.026 346 S CA 0.932 59.097 58.200 -0.059 0.000 0.981 346 S CB -0.416 62.740 63.200 -0.073 0.000 0.818 346 S HN 0.624 nan 8.310 nan 0.000 0.472 347 G N 1.975 110.806 108.800 0.051 0.000 2.450 347 G HA2 -0.232 3.728 3.960 -0.000 0.000 0.220 347 G HA3 -0.232 3.728 3.960 -0.000 0.000 0.220 347 G C 1.357 176.357 174.900 0.166 0.000 1.130 347 G CA 0.771 45.968 45.100 0.160 0.000 0.760 347 G HN 0.452 nan 8.290 nan 0.000 0.557 348 K N 0.537 120.970 120.400 0.054 0.000 2.074 348 K HA -0.111 4.208 4.320 -0.000 0.000 0.209 348 K C 2.068 178.671 176.600 0.005 0.000 1.048 348 K CA 1.401 57.707 56.287 0.031 0.000 0.926 348 K CB -0.197 32.296 32.500 -0.012 0.000 0.713 348 K HN 0.228 nan 8.250 nan 0.000 0.444 349 D N 0.090 120.448 120.400 -0.070 0.000 2.190 349 D HA -0.173 4.467 4.640 -0.000 0.000 0.200 349 D C 1.089 177.196 176.300 -0.322 0.000 0.992 349 D CA 1.424 55.277 54.000 -0.245 0.000 0.854 349 D CB -0.070 40.481 40.800 -0.416 0.000 0.936 349 D HN 0.369 nan 8.370 nan 0.000 0.462 350 Y N -0.322 120.023 120.300 0.076 0.000 2.571 350 Y HA 0.343 4.893 4.550 -0.000 0.000 0.275 350 Y C 1.627 177.643 175.900 0.193 0.000 1.179 350 Y CA -0.090 58.105 58.100 0.158 0.000 1.242 350 Y CB 0.519 39.191 38.460 0.355 0.000 1.126 350 Y HN -0.056 nan 8.280 nan 0.000 0.524 351 G N 0.994 109.914 108.800 0.199 0.000 2.221 351 G HA2 -0.283 3.677 3.960 -0.000 0.000 0.265 351 G HA3 -0.283 3.677 3.960 -0.000 0.000 0.265 351 G C -0.285 174.723 174.900 0.180 0.000 1.041 351 G CA 0.032 45.229 45.100 0.162 0.000 0.807 351 G HN 0.324 nan 8.290 nan 0.000 0.502 352 L N -0.193 121.152 121.223 0.203 0.000 2.331 352 L HA 0.707 5.047 4.340 -0.000 0.000 0.275 352 L C 0.215 177.175 176.870 0.150 0.000 1.022 352 L CA -0.809 54.148 54.840 0.195 0.000 0.812 352 L CB 2.166 44.370 42.059 0.242 0.000 1.257 352 L HN 0.077 nan 8.230 nan 0.000 0.435 353 T N 2.877 117.533 114.554 0.168 0.000 2.864 353 T HA 0.563 4.912 4.350 -0.000 0.000 0.310 353 T C -0.290 174.484 174.700 0.125 0.000 1.040 353 T CA -0.412 61.762 62.100 0.123 0.000 0.977 353 T CB 0.736 69.672 68.868 0.113 0.000 0.976 353 T HN 0.359 nan 8.240 nan 0.000 0.459 354 M N 3.100 122.731 119.600 0.052 0.000 2.336 354 M HA 0.571 5.051 4.480 -0.000 0.000 0.342 354 M C 0.402 176.782 176.300 0.134 0.000 1.128 354 M CA -0.611 54.693 55.300 0.008 0.000 1.016 354 M CB 1.913 34.347 32.600 -0.277 0.000 1.665 354 M HN 0.640 nan 8.290 nan 0.000 0.445 355 T N 0.180 114.812 114.554 0.131 0.000 2.901 355 T HA 0.687 5.037 4.350 -0.000 0.000 0.293 355 T C -2.961 171.622 174.700 -0.196 0.000 1.084 355 T CA -2.361 59.715 62.100 -0.040 0.000 1.008 355 T CB 1.637 70.469 68.868 -0.061 0.000 1.170 355 T HN 0.232 nan 8.240 nan 0.000 0.509 356 P HA 0.308 nan 4.420 nan 0.000 0.266 356 P C -0.541 176.665 177.300 -0.157 0.000 1.193 356 P CA -0.034 62.693 63.100 -0.622 0.000 0.770 356 P CB 0.140 31.422 31.700 -0.696 0.000 0.836 357 A N 2.772 125.577 122.820 -0.025 0.000 2.425 357 A HA 0.260 4.580 4.320 -0.000 0.000 0.249 357 A C 0.201 177.766 177.584 -0.032 0.000 1.084 357 A CA -0.113 51.917 52.037 -0.011 0.000 0.781 357 A CB -0.475 18.526 19.000 0.003 0.000 1.019 357 A HN 0.699 nan 8.150 nan 0.000 0.490 358 D N 0.734 121.113 120.400 -0.034 0.000 2.746 358 D HA -0.137 4.502 4.640 -0.000 0.000 0.241 358 D C -0.473 175.816 176.300 -0.019 0.000 1.140 358 D CA 1.661 55.644 54.000 -0.029 0.000 0.707 358 D CB -1.453 39.331 40.800 -0.027 0.000 1.034 358 D HN 0.824 nan 8.370 nan 0.000 0.423 359 K N -0.969 119.413 120.400 -0.030 0.000 5.502 359 K HA -0.198 4.122 4.320 -0.000 0.000 0.379 359 K C -0.333 176.246 176.600 -0.035 0.000 0.908 359 K CA 0.962 57.231 56.287 -0.031 0.000 1.130 359 K CB -0.751 31.742 32.500 -0.011 0.000 1.893 359 K HN 0.316 nan 8.250 nan 0.000 0.379 360 S N 0.131 115.787 115.700 -0.072 0.000 2.541 360 S HA 0.644 5.114 4.470 -0.000 0.000 0.280 360 S C 0.816 175.349 174.600 -0.113 0.000 1.112 360 S CA -0.065 58.090 58.200 -0.075 0.000 0.925 360 S CB 1.909 65.062 63.200 -0.078 0.000 1.067 360 S HN 0.481 nan 8.310 nan 0.000 0.479 361 A N 2.665 125.439 122.820 -0.075 0.000 1.968 361 A HA 0.206 4.526 4.320 -0.000 0.000 0.217 361 A C 1.128 178.648 177.584 -0.107 0.000 1.169 361 A CA 1.617 53.609 52.037 -0.076 0.000 0.638 361 A CB -0.711 18.269 19.000 -0.035 0.000 0.812 361 A HN 1.033 nan 8.150 nan 0.000 0.446 362 T N -4.070 110.427 114.554 -0.094 0.000 2.887 362 T HA 0.626 4.975 4.350 -0.000 0.000 0.288 362 T C -0.589 174.065 174.700 -0.076 0.000 1.021 362 T CA -0.719 61.342 62.100 -0.065 0.000 1.000 362 T CB 1.012 69.891 68.868 0.018 0.000 1.034 362 T HN 0.043 nan 8.240 nan 0.000 0.467 363 F N 2.505 122.463 119.950 0.014 0.000 2.487 363 F HA 0.333 4.860 4.527 -0.000 0.000 0.364 363 F C 1.216 177.028 175.800 0.021 0.000 1.126 363 F CA -0.145 57.868 58.000 0.023 0.000 1.135 363 F CB 0.244 39.253 39.000 0.015 0.000 1.127 363 F HN 0.460 nan 8.300 nan 0.000 0.559 364 E N 1.232 121.530 120.200 0.164 0.000 2.259 364 E HA 0.319 4.669 4.350 -0.000 0.000 0.257 364 E C -0.150 176.513 176.600 0.105 0.000 0.998 364 E CA -0.771 55.694 56.400 0.110 0.000 0.866 364 E CB 1.048 30.788 29.700 0.066 0.000 1.220 364 E HN 0.285 nan 8.360 nan 0.000 0.415 365 T N 0.672 115.268 114.554 0.070 0.000 2.928 365 T HA 0.176 4.526 4.350 -0.000 0.000 0.305 365 T C 0.180 174.897 174.700 0.029 0.000 1.035 365 T CA -0.230 61.898 62.100 0.048 0.000 1.145 365 T CB 0.281 69.166 68.868 0.028 0.000 0.963 365 T HN 0.076 nan 8.240 nan 0.000 0.545 366 V N 4.522 124.437 119.914 0.001 0.000 2.439 366 V HA 0.632 4.751 4.120 -0.000 0.000 0.282 366 V C 0.706 176.708 176.094 -0.153 0.000 1.039 366 V CA -0.695 61.568 62.300 -0.061 0.000 0.913 366 V CB 1.205 32.975 31.823 -0.087 0.000 0.983 366 V HN 1.162 nan 8.190 nan 0.000 0.460 367 T N -0.470 113.991 114.554 -0.154 0.000 2.838 367 T HA 0.395 4.745 4.350 -0.000 0.000 0.292 367 T C 0.092 174.670 174.700 -0.204 0.000 1.113 367 T CA -0.670 61.303 62.100 -0.211 0.000 1.008 367 T CB 1.231 70.076 68.868 -0.039 0.000 1.259 367 T HN 0.449 nan 8.240 nan 0.000 0.520 368 W N 0.352 121.625 121.300 -0.045 0.000 2.525 368 W HA 0.126 4.786 4.660 -0.000 0.000 0.259 368 W C 1.769 178.350 176.519 0.103 0.000 1.253 368 W CA 0.190 57.503 57.345 -0.054 0.000 1.262 368 W CB -0.046 29.364 29.460 -0.083 0.000 1.122 368 W HN 0.749 nan 8.180 nan 0.000 0.607 369 E N -0.418 119.954 120.200 0.288 0.000 2.442 369 E HA -0.085 4.265 4.350 -0.000 0.000 0.195 369 E C 1.410 178.176 176.600 0.276 0.000 1.030 369 E CA 0.972 57.522 56.400 0.249 0.000 0.869 369 E CB -0.357 29.437 29.700 0.157 0.000 0.857 369 E HN 0.523 nan 8.360 nan 0.000 0.505 370 N N -0.917 117.944 118.700 0.268 0.000 2.082 370 N HA 0.033 4.773 4.740 -0.000 0.000 0.228 370 N C -0.217 175.451 175.510 0.263 0.000 1.341 370 N CA -0.103 53.141 53.050 0.324 0.000 0.873 370 N CB 0.807 39.406 38.487 0.186 0.000 1.137 370 N HN -0.043 nan 8.380 nan 0.000 0.505 371 V N 2.378 122.395 119.914 0.172 0.000 2.732 371 V HA 0.409 4.529 4.120 -0.000 0.000 0.297 371 V C 0.078 176.230 176.094 0.096 0.000 1.060 371 V CA 0.408 62.731 62.300 0.039 0.000 1.038 371 V CB 1.362 33.076 31.823 -0.181 0.000 1.003 371 V HN 0.462 nan 8.190 nan 0.000 0.481 372 T N 3.552 118.099 114.554 -0.011 0.000 2.906 372 T HA 0.693 5.043 4.350 -0.000 0.000 0.295 372 T C -1.142 173.722 174.700 0.273 0.000 1.061 372 T CA -0.558 61.509 62.100 -0.055 0.000 1.000 372 T CB 1.679 70.281 68.868 -0.444 0.000 1.103 372 T HN 0.659 nan 8.240 nan 0.000 0.486 373 F N 3.760 123.829 119.950 0.199 0.000 2.585 373 F HA 0.536 5.062 4.527 -0.000 0.000 0.319 373 F C -0.019 175.949 175.800 0.280 0.000 1.165 373 F CA -1.960 56.185 58.000 0.241 0.000 0.949 373 F CB 0.963 40.168 39.000 0.341 0.000 1.218 373 F HN 0.821 nan 8.300 nan 0.000 0.453 374 L N 6.651 127.663 121.223 -0.353 0.000 3.634 374 L HA -0.364 3.975 4.340 -0.000 0.000 0.423 374 L C 0.837 177.590 176.870 -0.194 0.000 1.253 374 L CA 0.882 55.499 54.840 -0.371 0.000 0.885 374 L CB -1.515 40.331 42.059 -0.355 0.000 1.789 374 L HN 0.906 nan 8.230 nan 0.000 0.904 375 K N -2.603 117.704 120.400 -0.155 0.000 3.363 375 K HA -0.216 4.104 4.320 -0.000 0.000 0.313 375 K C 0.452 176.957 176.600 -0.159 0.000 1.259 375 K CA 1.752 57.947 56.287 -0.153 0.000 0.942 375 K CB -0.710 31.707 32.500 -0.139 0.000 1.229 375 K HN 0.592 nan 8.250 nan 0.000 0.440 376 R N -0.058 120.376 120.500 -0.111 0.000 2.604 376 R HA 0.502 4.842 4.340 -0.000 0.000 0.287 376 R C 0.039 176.299 176.300 -0.067 0.000 0.970 376 R CA -0.728 55.305 56.100 -0.112 0.000 0.946 376 R CB 0.640 30.768 30.300 -0.286 0.000 1.127 376 R HN -0.137 nan 8.270 nan 0.000 0.473 377 F N 0.693 120.662 119.950 0.031 0.000 2.364 377 F HA 0.416 4.943 4.527 -0.000 0.000 0.316 377 F C 0.120 175.982 175.800 0.102 0.000 1.133 377 F CA -0.341 57.764 58.000 0.174 0.000 1.051 377 F CB 0.618 39.702 39.000 0.140 0.000 1.342 377 F HN 0.247 nan 8.300 nan 0.000 0.507 378 F N 1.440 121.718 119.950 0.546 0.000 2.460 378 F HA 0.566 5.092 4.527 -0.000 0.000 0.341 378 F C -0.318 175.661 175.800 0.298 0.000 1.130 378 F CA -0.843 57.417 58.000 0.434 0.000 0.962 378 F CB 1.081 40.262 39.000 0.301 0.000 1.171 378 F HN 0.010 nan 8.300 nan 0.000 0.436 379 R N 2.127 122.831 120.500 0.339 0.000 2.538 379 R HA 0.677 5.017 4.340 -0.000 0.000 0.292 379 R C -0.716 175.734 176.300 0.250 0.000 1.008 379 R CA -1.039 55.199 56.100 0.231 0.000 0.896 379 R CB 1.972 32.343 30.300 0.119 0.000 1.187 379 R HN 0.699 nan 8.270 nan 0.000 0.440 380 A N 2.107 125.043 122.820 0.194 0.000 2.388 380 A HA 0.192 4.512 4.320 -0.000 0.000 0.257 380 A C 0.039 177.774 177.584 0.252 0.000 1.095 380 A CA -0.295 51.850 52.037 0.180 0.000 0.791 380 A CB 0.278 19.329 19.000 0.085 0.000 1.029 380 A HN 0.695 nan 8.150 nan 0.000 0.489 381 D N 0.403 120.997 120.400 0.322 0.000 2.382 381 D HA 0.128 4.768 4.640 -0.000 0.000 0.240 381 D C 0.974 177.394 176.300 0.199 0.000 1.146 381 D CA 0.274 54.529 54.000 0.424 0.000 0.897 381 D CB 0.598 41.721 40.800 0.538 0.000 1.197 381 D HN 0.605 nan 8.370 nan 0.000 0.432 382 E N 1.073 121.381 120.200 0.180 0.000 2.285 382 E HA -0.094 4.256 4.350 -0.000 0.000 0.194 382 E C 1.279 177.892 176.600 0.021 0.000 0.997 382 E CA 0.443 56.890 56.400 0.078 0.000 0.845 382 E CB 0.246 29.980 29.700 0.056 0.000 0.782 382 E HN 0.371 nan 8.360 nan 0.000 0.491 383 K N -0.095 120.332 120.400 0.044 0.000 2.276 383 K HA 0.025 4.345 4.320 -0.000 0.000 0.198 383 K C -0.336 175.906 176.600 -0.596 0.000 1.052 383 K CA 0.438 56.602 56.287 -0.205 0.000 0.984 383 K CB 0.548 32.999 32.500 -0.081 0.000 0.836 383 K HN -0.010 nan 8.250 nan 0.000 0.490 384 Y N 0.896 121.098 120.300 -0.164 0.000 2.705 384 Y HA 0.274 4.824 4.550 -0.000 0.000 0.355 384 Y C -2.078 173.396 175.900 -0.709 0.000 1.039 384 Y CA -2.411 55.297 58.100 -0.653 0.000 1.233 384 Y CB 1.548 39.485 38.460 -0.871 0.000 1.103 384 Y HN 0.054 nan 8.280 nan 0.000 0.624 385 P HA -0.213 nan 4.420 nan 0.000 0.221 385 P C 0.921 178.143 177.300 -0.130 0.000 1.145 385 P CA 1.421 64.440 63.100 -0.136 0.000 0.795 385 P CB -0.110 31.579 31.700 -0.017 0.000 0.775 386 F N -1.694 118.253 119.950 -0.005 0.000 2.811 386 F HA 0.297 4.824 4.527 -0.000 0.000 0.301 386 F C 0.691 176.400 175.800 -0.152 0.000 1.151 386 F CA -0.550 57.405 58.000 -0.075 0.000 1.412 386 F CB -1.065 37.887 39.000 -0.079 0.000 1.113 386 F HN -0.285 nan 8.300 nan 0.000 0.579 387 L N 2.997 123.994 121.223 -0.377 0.000 2.298 387 L HA 0.408 4.748 4.340 -0.000 0.000 0.284 387 L C -0.556 176.279 176.870 -0.058 0.000 1.013 387 L CA -0.820 53.776 54.840 -0.407 0.000 0.824 387 L CB 1.667 43.274 42.059 -0.755 0.000 1.221 387 L HN -0.062 nan 8.230 nan 0.000 0.418 388 I N 2.903 123.521 120.570 0.078 0.000 2.315 388 I HA 0.228 4.398 4.170 -0.000 0.000 0.291 388 I C 0.412 176.726 176.117 0.328 0.000 1.006 388 I CA -0.406 61.035 61.300 0.236 0.000 1.265 388 I CB 0.825 38.977 38.000 0.254 0.000 1.387 388 I HN 0.446 nan 8.210 nan 0.000 0.475 389 H N 7.575 126.761 119.070 0.194 0.000 2.742 389 H HA 0.204 4.760 4.556 -0.000 0.000 0.302 389 H C -2.052 173.018 175.328 -0.430 0.000 1.069 389 H CA -1.337 54.539 56.048 -0.286 0.000 1.446 389 H CB 1.057 30.605 29.762 -0.355 0.000 1.462 389 H HN 0.275 nan 8.280 nan 0.000 0.499 390 P HA 0.028 nan 4.420 nan 0.000 0.280 390 P C -0.306 176.553 177.300 -0.735 0.000 1.300 390 P CA -0.337 62.086 63.100 -1.128 0.000 0.785 390 P CB 0.763 31.460 31.700 -1.673 0.000 0.874 391 V N 5.801 125.509 119.914 -0.343 0.000 2.270 391 V HA 0.190 4.309 4.120 -0.000 0.000 0.263 391 V C 0.738 176.790 176.094 -0.071 0.000 1.066 391 V CA -0.578 61.604 62.300 -0.198 0.000 0.857 391 V CB 0.548 32.324 31.823 -0.079 0.000 1.099 391 V HN 0.541 nan 8.190 nan 0.000 0.476 392 M N 8.656 128.150 119.600 -0.177 0.000 2.228 392 M HA 0.408 4.888 4.480 -0.000 0.000 0.351 392 M C -2.537 173.700 176.300 -0.106 0.000 1.233 392 M CA -1.392 53.832 55.300 -0.128 0.000 1.129 392 M CB 0.745 33.227 32.600 -0.196 0.000 1.604 392 M HN 0.220 nan 8.290 nan 0.000 0.457 393 P HA 0.067 nan 4.420 nan 0.000 0.271 393 P C 0.498 177.666 177.300 -0.221 0.000 1.220 393 P CA -0.234 62.820 63.100 -0.077 0.000 0.768 393 P CB 0.519 32.240 31.700 0.036 0.000 0.848 394 M N 2.900 122.308 119.600 -0.319 0.000 2.144 394 M HA -0.220 4.260 4.480 -0.000 0.000 0.260 394 M C 1.838 177.722 176.300 -0.693 0.000 1.067 394 M CA 1.927 56.869 55.300 -0.597 0.000 1.095 394 M CB -1.253 30.980 32.600 -0.611 0.000 1.365 394 M HN 0.449 nan 8.290 nan 0.000 0.406 395 K N 0.326 120.510 120.400 -0.360 0.000 2.089 395 K HA -0.210 4.109 4.320 -0.000 0.000 0.210 395 K C 1.715 178.243 176.600 -0.119 0.000 1.048 395 K CA 1.491 57.683 56.287 -0.158 0.000 0.926 395 K CB 0.040 32.513 32.500 -0.045 0.000 0.714 395 K HN 0.294 nan 8.250 nan 0.000 0.448 396 E N 0.461 120.577 120.200 -0.140 0.000 2.152 396 E HA -0.122 4.228 4.350 -0.000 0.000 0.192 396 E C 2.126 178.650 176.600 -0.127 0.000 0.983 396 E CA 0.927 57.266 56.400 -0.102 0.000 0.818 396 E CB -0.047 29.594 29.700 -0.099 0.000 0.758 396 E HN 0.464 nan 8.360 nan 0.000 0.467 397 I N 0.326 120.751 120.570 -0.241 0.000 2.193 397 I HA -0.242 3.928 4.170 -0.000 0.000 0.240 397 I C 2.290 178.286 176.117 -0.202 0.000 1.084 397 I CA 1.024 62.155 61.300 -0.282 0.000 1.365 397 I CB -0.422 37.275 38.000 -0.504 0.000 1.064 397 I HN 0.160 nan 8.210 nan 0.000 0.410 398 H N -0.108 118.783 119.070 -0.298 0.000 2.353 398 H HA -0.258 4.298 4.556 -0.000 0.000 0.298 398 H C 2.183 177.407 175.328 -0.172 0.000 1.103 398 H CA 1.452 57.269 56.048 -0.385 0.000 1.293 398 H CB 0.087 29.751 29.762 -0.164 0.000 1.372 398 H HN 0.252 nan 8.280 nan 0.000 0.501 399 E N 0.572 120.823 120.200 0.085 0.000 2.072 399 E HA -0.132 4.218 4.350 -0.000 0.000 0.191 399 E C 2.471 179.200 176.600 0.215 0.000 0.985 399 E CA 1.245 57.731 56.400 0.143 0.000 0.801 399 E CB -0.243 29.523 29.700 0.111 0.000 0.750 399 E HN 0.158 nan 8.360 nan 0.000 0.452 400 S N -0.572 115.212 115.700 0.140 0.000 2.383 400 S HA -0.049 4.421 4.470 -0.000 0.000 0.227 400 S C 1.993 176.808 174.600 0.359 0.000 1.026 400 S CA 1.002 59.344 58.200 0.236 0.000 0.981 400 S CB -0.414 62.879 63.200 0.154 0.000 0.818 400 S HN 0.480 nan 8.310 nan 0.000 0.472 401 I N 0.964 121.618 120.570 0.140 0.000 2.756 401 I HA -0.060 4.110 4.170 -0.000 0.000 0.262 401 I C 1.785 178.002 176.117 0.167 0.000 1.225 401 I CA 0.884 62.232 61.300 0.081 0.000 1.472 401 I CB -0.068 37.806 38.000 -0.209 0.000 1.094 401 I HN 0.228 nan 8.210 nan 0.000 0.454 402 R N -0.360 120.199 120.500 0.098 0.000 2.323 402 R HA 0.001 4.340 4.340 -0.000 0.000 0.198 402 R C -0.784 175.187 176.300 -0.547 0.000 0.988 402 R CA 0.427 56.392 56.100 -0.225 0.000 1.041 402 R CB -0.011 29.997 30.300 -0.486 0.000 0.926 402 R HN 0.266 nan 8.270 nan 0.000 0.476 403 W N -1.755 119.568 121.300 0.037 0.000 3.040 403 W HA 0.544 5.203 4.660 -0.000 0.000 0.344 403 W C -0.070 176.449 176.519 0.001 0.000 1.201 403 W CA -0.646 56.709 57.345 0.017 0.000 1.119 403 W CB 1.282 30.725 29.460 -0.028 0.000 1.478 403 W HN -0.382 nan 8.180 nan 0.000 0.586 404 T N -0.674 114.018 114.554 0.230 0.000 2.733 404 T HA 0.218 4.568 4.350 -0.000 0.000 0.312 404 T C 0.013 174.755 174.700 0.071 0.000 1.590 404 T CA -0.635 61.500 62.100 0.059 0.000 1.005 404 T CB 1.378 70.306 68.868 0.099 0.000 1.528 404 T HN 0.482 nan 8.240 nan 0.000 0.496 405 K N 0.429 120.839 120.400 0.017 0.000 2.211 405 K HA 0.222 4.542 4.320 -0.000 0.000 0.201 405 K C 0.180 176.808 176.600 0.047 0.000 1.052 405 K CA 0.240 56.546 56.287 0.031 0.000 0.973 405 K CB 0.303 32.808 32.500 0.008 0.000 0.766 405 K HN 0.541 nan 8.250 nan 0.000 0.466 406 D N -1.256 119.174 120.400 0.049 0.000 2.706 406 D HA 0.059 4.699 4.640 -0.000 0.000 0.225 406 D C -2.455 173.882 176.300 0.061 0.000 1.241 406 D CA -1.472 52.559 54.000 0.051 0.000 0.784 406 D CB 2.110 42.935 40.800 0.042 0.000 1.521 406 D HN -0.244 nan 8.370 nan 0.000 0.461 407 P HA -0.027 nan 4.420 nan 0.000 0.228 407 P C 0.697 178.037 177.300 0.067 0.000 1.151 407 P CA 0.450 63.589 63.100 0.064 0.000 0.770 407 P CB 0.288 32.014 31.700 0.043 0.000 0.786 408 R N -0.379 120.155 120.500 0.057 0.000 2.320 408 R HA 0.155 4.495 4.340 -0.000 0.000 0.211 408 R C 0.904 177.242 176.300 0.064 0.000 0.931 408 R CA 0.110 56.243 56.100 0.054 0.000 1.071 408 R CB -0.160 30.166 30.300 0.042 0.000 1.025 408 R HN 0.199 nan 8.270 nan 0.000 0.495 409 N N -0.889 117.858 118.700 0.079 0.000 2.159 409 N HA 0.023 4.763 4.740 -0.000 0.000 0.217 409 N C 0.753 176.348 175.510 0.141 0.000 1.223 409 N CA 0.214 53.319 53.050 0.092 0.000 0.896 409 N CB 0.882 39.412 38.487 0.071 0.000 1.064 409 N HN -0.051 nan 8.380 nan 0.000 0.518 410 T N 1.305 115.952 114.554 0.155 0.000 2.737 410 T HA -0.216 4.134 4.350 -0.000 0.000 0.269 410 T C 1.923 176.733 174.700 0.183 0.000 1.040 410 T CA 1.560 63.791 62.100 0.219 0.000 1.142 410 T CB 0.024 69.036 68.868 0.240 0.000 0.861 410 T HN 0.208 nan 8.240 nan 0.000 0.456 411 Q N 1.345 121.224 119.800 0.133 0.000 2.050 411 Q HA -0.136 4.203 4.340 -0.000 0.000 0.202 411 Q C 1.811 177.862 176.000 0.084 0.000 0.980 411 Q CA 1.792 57.652 55.803 0.096 0.000 0.840 411 Q CB -0.388 28.394 28.738 0.073 0.000 0.898 411 Q HN 0.464 nan 8.270 nan 0.000 0.424 412 D N -1.063 119.395 120.400 0.097 0.000 2.103 412 D HA -0.153 4.487 4.640 -0.000 0.000 0.199 412 D C 1.820 178.189 176.300 0.114 0.000 0.978 412 D CA 1.480 55.534 54.000 0.090 0.000 0.829 412 D CB -0.635 40.217 40.800 0.087 0.000 0.981 412 D HN 0.444 nan 8.370 nan 0.000 0.464 413 H N 1.176 120.275 119.070 0.047 0.000 2.353 413 H HA -0.089 4.467 4.556 -0.000 0.000 0.298 413 H C 1.890 177.240 175.328 0.037 0.000 1.103 413 H CA 1.351 57.426 56.048 0.045 0.000 1.293 413 H CB -0.298 29.501 29.762 0.062 0.000 1.372 413 H HN -0.094 nan 8.280 nan 0.000 0.501 414 V N 0.779 120.647 119.914 -0.077 0.000 2.667 414 V HA -0.150 3.970 4.120 -0.000 0.000 0.252 414 V C 2.703 178.765 176.094 -0.053 0.000 1.065 414 V CA 1.782 63.992 62.300 -0.149 0.000 1.083 414 V CB -0.544 31.207 31.823 -0.120 0.000 0.692 414 V HN 0.400 nan 8.190 nan 0.000 0.468 415 R N 0.238 120.735 120.500 -0.006 0.000 2.066 415 R HA -0.137 4.203 4.340 -0.000 0.000 0.232 415 R C 2.552 178.866 176.300 0.022 0.000 1.131 415 R CA 1.838 57.954 56.100 0.026 0.000 0.955 415 R CB -0.301 30.017 30.300 0.029 0.000 0.851 415 R HN 0.531 nan 8.270 nan 0.000 0.432 416 S N 1.499 117.194 115.700 -0.008 0.000 2.359 416 S HA -0.174 4.296 4.470 -0.000 0.000 0.222 416 S C 1.979 176.555 174.600 -0.040 0.000 1.038 416 S CA 1.557 59.744 58.200 -0.021 0.000 1.051 416 S CB -0.408 62.786 63.200 -0.010 0.000 0.944 416 S HN 0.313 nan 8.310 nan 0.000 0.433 417 L N 0.695 121.856 121.223 -0.102 0.000 2.187 417 L HA -0.157 4.183 4.340 -0.000 0.000 0.213 417 L C 2.390 179.286 176.870 0.043 0.000 1.100 417 L CA 0.688 55.471 54.840 -0.095 0.000 0.765 417 L CB -0.830 41.135 42.059 -0.157 0.000 0.904 417 L HN 0.444 nan 8.230 nan 0.000 0.437 418 C N -0.446 118.964 119.300 0.182 0.000 2.464 418 C HA -0.022 4.438 4.460 -0.000 0.000 0.278 418 C C 2.651 177.834 174.990 0.321 0.000 1.375 418 C CA 0.037 59.303 59.018 0.412 0.000 1.761 418 C CB -0.613 27.388 27.740 0.435 0.000 1.944 418 C HN 0.453 nan 8.230 nan 0.000 0.509 419 L N 0.211 121.540 121.223 0.176 0.000 2.201 419 L HA -0.087 4.252 4.340 -0.000 0.000 0.212 419 L C 2.328 179.272 176.870 0.124 0.000 1.105 419 L CA 1.232 56.190 54.840 0.197 0.000 0.775 419 L CB -0.435 41.669 42.059 0.076 0.000 0.913 419 L HN 0.412 nan 8.230 nan 0.000 0.440 420 L N -0.894 120.318 121.223 -0.018 0.000 2.145 420 L HA 0.030 4.369 4.340 -0.000 0.000 0.201 420 L C 2.882 179.605 176.870 -0.244 0.000 1.075 420 L CA 0.753 55.503 54.840 -0.151 0.000 0.773 420 L CB -0.712 41.245 42.059 -0.170 0.000 0.936 420 L HN 0.123 nan 8.230 nan 0.000 0.451 421 A N 1.246 123.968 122.820 -0.163 0.000 1.948 421 A HA -0.237 4.083 4.320 -0.000 0.000 0.220 421 A C 2.118 179.657 177.584 -0.076 0.000 1.177 421 A CA 1.884 53.814 52.037 -0.179 0.000 0.636 421 A CB -1.057 17.790 19.000 -0.256 0.000 0.815 421 A HN 0.749 nan 8.150 nan 0.000 0.449 422 W N -0.599 120.562 121.300 -0.231 0.000 2.421 422 W HA -0.148 4.511 4.660 -0.000 0.000 0.270 422 W C 1.198 177.573 176.519 -0.240 0.000 1.233 422 W CA 1.229 58.301 57.345 -0.455 0.000 1.226 422 W CB -1.100 27.783 29.460 -0.962 0.000 1.121 422 W HN 0.485 nan 8.180 nan 0.000 0.579 423 H N 1.264 119.622 119.070 -1.187 0.000 2.521 423 H HA -0.044 4.512 4.556 -0.000 0.000 0.286 423 H C 1.647 176.590 175.328 -0.641 0.000 1.034 423 H CA 1.132 56.482 56.048 -1.164 0.000 1.278 423 H CB -0.382 28.735 29.762 -1.074 0.000 1.386 423 H HN 0.346 nan 8.280 nan 0.000 0.567 424 N N 0.399 118.921 118.700 -0.296 0.000 2.512 424 N HA -0.013 4.727 4.740 -0.000 0.000 0.183 424 N C 0.805 176.199 175.510 -0.193 0.000 1.073 424 N CA 0.907 53.825 53.050 -0.220 0.000 0.911 424 N CB 0.782 39.164 38.487 -0.174 0.000 0.964 424 N HN 0.378 nan 8.380 nan 0.000 0.447 425 G N 0.754 109.456 108.800 -0.164 0.000 2.459 425 G HA2 -0.150 3.810 3.960 -0.000 0.000 0.685 425 G HA3 -0.150 3.810 3.960 -0.000 0.000 0.685 425 G C 0.178 174.868 174.900 -0.351 0.000 1.303 425 G CA -0.222 44.752 45.100 -0.211 0.000 0.907 425 G HN 0.107 nan 8.290 nan 0.000 0.632 426 E N -0.206 119.532 120.200 -0.770 0.000 2.007 426 E HA -0.165 4.185 4.350 -0.000 0.000 0.194 426 E C 2.011 178.430 176.600 -0.302 0.000 0.999 426 E CA 1.571 57.405 56.400 -0.943 0.000 0.811 426 E CB -0.139 28.995 29.700 -0.943 0.000 0.762 426 E HN 0.647 nan 8.360 nan 0.000 0.450 427 E N -0.096 119.976 120.200 -0.213 0.000 2.136 427 E HA -0.289 4.061 4.350 -0.000 0.000 0.202 427 E C 2.016 178.597 176.600 -0.032 0.000 1.019 427 E CA 1.769 58.112 56.400 -0.095 0.000 0.819 427 E CB 0.055 29.706 29.700 -0.082 0.000 0.739 427 E HN 0.260 nan 8.360 nan 0.000 0.458 428 E N -0.290 119.892 120.200 -0.031 0.000 2.047 428 E HA -0.187 4.163 4.350 -0.000 0.000 0.191 428 E C 1.890 178.574 176.600 0.141 0.000 0.987 428 E CA 0.946 57.367 56.400 0.035 0.000 0.799 428 E CB -0.631 29.061 29.700 -0.014 0.000 0.752 428 E HN 0.426 nan 8.360 nan 0.000 0.449 429 Y N 2.703 123.013 120.300 0.017 0.000 2.128 429 Y HA -0.219 4.330 4.550 -0.000 0.000 0.284 429 Y C 1.901 177.917 175.900 0.194 0.000 1.154 429 Y CA 1.711 59.906 58.100 0.159 0.000 1.149 429 Y CB -0.300 38.284 38.460 0.206 0.000 0.976 429 Y HN 0.033 nan 8.280 nan 0.000 0.505 430 N N 0.289 119.042 118.700 0.087 0.000 2.166 430 N HA -0.147 4.593 4.740 -0.000 0.000 0.186 430 N C 1.711 177.217 175.510 -0.007 0.000 1.019 430 N CA 1.545 54.590 53.050 -0.007 0.000 0.856 430 N CB -0.313 38.182 38.487 0.013 0.000 0.993 430 N HN 0.424 nan 8.380 nan 0.000 0.426 431 K N -0.033 120.399 120.400 0.052 0.000 2.057 431 K HA -0.095 4.225 4.320 -0.000 0.000 0.207 431 K C 1.836 178.511 176.600 0.124 0.000 1.049 431 K CA 0.726 57.057 56.287 0.073 0.000 0.931 431 K CB -0.294 32.266 32.500 0.100 0.000 0.714 431 K HN 0.079 nan 8.250 nan 0.000 0.440 432 F N 2.154 122.111 119.950 0.011 0.000 2.095 432 F HA -0.193 4.334 4.527 -0.000 0.000 0.298 432 F C 1.680 177.463 175.800 -0.029 0.000 1.104 432 F CA 1.446 59.471 58.000 0.042 0.000 1.232 432 F CB -0.307 38.681 39.000 -0.021 0.000 0.987 432 F HN -0.102 nan 8.300 nan 0.000 0.475 433 L N -0.414 120.595 121.223 -0.356 0.000 2.109 433 L HA -0.093 4.247 4.340 -0.000 0.000 0.207 433 L C 2.795 179.526 176.870 -0.230 0.000 1.086 433 L CA 0.906 55.487 54.840 -0.431 0.000 0.760 433 L CB -1.406 40.431 42.059 -0.370 0.000 0.910 433 L HN 0.220 nan 8.230 nan 0.000 0.437 434 A N 0.701 123.442 122.820 -0.132 0.000 1.892 434 A HA -0.260 4.060 4.320 -0.000 0.000 0.218 434 A C 2.376 179.912 177.584 -0.080 0.000 1.188 434 A CA 1.970 53.960 52.037 -0.078 0.000 0.631 434 A CB -0.403 18.571 19.000 -0.043 0.000 0.822 434 A HN 0.324 nan 8.150 nan 0.000 0.447 435 K N -0.634 119.718 120.400 -0.081 0.000 2.026 435 K HA -0.042 4.278 4.320 -0.000 0.000 0.208 435 K C 1.859 178.429 176.600 -0.050 0.000 1.048 435 K CA 1.508 57.727 56.287 -0.112 0.000 0.929 435 K CB -0.411 31.986 32.500 -0.172 0.000 0.713 435 K HN 0.546 nan 8.250 nan 0.000 0.439 436 I N 0.923 121.456 120.570 -0.061 0.000 2.248 436 I HA -0.305 3.865 4.170 -0.000 0.000 0.248 436 I C 1.851 178.070 176.117 0.170 0.000 1.107 436 I CA 1.403 62.729 61.300 0.044 0.000 1.373 436 I CB -0.239 37.561 38.000 -0.333 0.000 1.055 436 I HN 0.117 nan 8.210 nan 0.000 0.418 437 R N 0.443 120.952 120.500 0.014 0.000 2.335 437 R HA 0.027 4.367 4.340 -0.000 0.000 0.223 437 R C 1.645 177.941 176.300 -0.007 0.000 0.940 437 R CA 0.594 56.699 56.100 0.009 0.000 1.086 437 R CB -0.052 30.231 30.300 -0.028 0.000 1.073 437 R HN 0.383 nan 8.270 nan 0.000 0.504 438 S N -0.913 114.780 115.700 -0.012 0.000 2.634 438 S HA 0.109 4.579 4.470 -0.000 0.000 0.221 438 S C 0.533 175.104 174.600 -0.050 0.000 0.952 438 S CA -0.557 57.618 58.200 -0.042 0.000 0.930 438 S CB 0.055 63.211 63.200 -0.073 0.000 0.780 438 S HN 0.044 nan 8.310 nan 0.000 0.498 439 V N -3.799 116.090 119.914 -0.043 0.000 2.925 439 V HA 0.570 4.690 4.120 -0.000 0.000 0.311 439 V C -2.514 173.532 176.094 -0.080 0.000 1.104 439 V CA -2.365 59.878 62.300 -0.095 0.000 0.954 439 V CB 1.293 32.998 31.823 -0.198 0.000 1.022 439 V HN -0.162 nan 8.190 nan 0.000 0.427 440 P HA -0.139 nan 4.420 nan 0.000 0.214 440 P C 1.740 179.009 177.300 -0.052 0.000 1.169 440 P CA 1.966 65.029 63.100 -0.061 0.000 0.908 440 P CB 0.134 31.796 31.700 -0.062 0.000 0.791 441 I N -1.114 119.400 120.570 -0.092 0.000 2.264 441 I HA -0.216 3.953 4.170 -0.000 0.000 0.248 441 I C 2.461 178.604 176.117 0.044 0.000 1.111 441 I CA 1.859 63.126 61.300 -0.054 0.000 1.382 441 I CB -1.288 36.639 38.000 -0.122 0.000 1.060 441 I HN 0.057 nan 8.210 nan 0.000 0.418 442 G N 0.901 109.745 108.800 0.072 0.000 2.422 442 G HA2 -0.216 3.744 3.960 -0.000 0.000 0.218 442 G HA3 -0.216 3.744 3.960 -0.000 0.000 0.218 442 G C 1.761 176.728 174.900 0.112 0.000 1.146 442 G CA 0.307 45.571 45.100 0.273 0.000 0.769 442 G HN 0.355 nan 8.290 nan 0.000 0.547 443 R N 0.408 120.937 120.500 0.049 0.000 2.235 443 R HA 0.157 4.497 4.340 -0.000 0.000 0.213 443 R C 2.310 178.622 176.300 0.020 0.000 1.059 443 R CA 0.744 56.856 56.100 0.020 0.000 0.997 443 R CB -0.048 30.253 30.300 0.002 0.000 0.884 443 R HN 0.335 nan 8.270 nan 0.000 0.462 444 A N 0.766 123.604 122.820 0.029 0.000 2.345 444 A HA 0.229 4.549 4.320 -0.000 0.000 0.225 444 A C 0.599 178.205 177.584 0.038 0.000 1.243 444 A CA -0.167 51.885 52.037 0.026 0.000 0.875 444 A CB 0.226 19.238 19.000 0.020 0.000 0.929 444 A HN 0.054 nan 8.150 nan 0.000 0.502 445 L N 0.510 121.763 121.223 0.051 0.000 2.325 445 L HA 0.341 4.681 4.340 -0.000 0.000 0.279 445 L C -0.688 176.199 176.870 0.028 0.000 1.054 445 L CA -1.101 53.770 54.840 0.051 0.000 0.804 445 L CB 1.389 43.494 42.059 0.076 0.000 1.200 445 L HN 0.058 nan 8.230 nan 0.000 0.436 446 L N 4.759 125.998 121.223 0.027 0.000 2.369 446 L HA 0.278 4.618 4.340 -0.000 0.000 0.279 446 L C -0.195 176.687 176.870 0.020 0.000 1.108 446 L CA 0.608 55.460 54.840 0.020 0.000 0.852 446 L CB 0.130 42.201 42.059 0.021 0.000 1.169 446 L HN 0.346 nan 8.230 nan 0.000 0.452 447 L N 6.460 127.693 121.223 0.017 0.000 2.372 447 L HA 0.474 4.814 4.340 -0.000 0.000 0.274 447 L C -1.893 175.016 176.870 0.066 0.000 0.988 447 L CA -1.726 53.131 54.840 0.028 0.000 0.833 447 L CB 1.833 43.873 42.059 -0.031 0.000 1.236 447 L HN 0.480 nan 8.230 nan 0.000 0.410 448 P HA 0.060 nan 4.420 nan 0.000 0.267 448 P C -0.729 176.686 177.300 0.192 0.000 1.205 448 P CA -0.307 62.846 63.100 0.087 0.000 0.765 448 P CB 0.917 32.631 31.700 0.023 0.000 0.828 449 E N 2.752 123.030 120.200 0.130 0.000 2.338 449 E HA -0.030 4.320 4.350 -0.000 0.000 0.272 449 E C 0.877 177.576 176.600 0.166 0.000 1.029 449 E CA -0.581 55.945 56.400 0.209 0.000 0.872 449 E CB 0.167 29.944 29.700 0.128 0.000 1.015 449 E HN 0.430 nan 8.360 nan 0.000 0.417 450 Y N 3.721 124.126 120.300 0.176 0.000 1.967 450 Y HA -0.456 4.094 4.550 -0.000 0.000 0.255 450 Y C 2.576 178.413 175.900 -0.106 0.000 1.197 450 Y CA 3.385 61.458 58.100 -0.045 0.000 1.088 450 Y CB -1.102 37.422 38.460 0.106 0.000 0.917 450 Y HN 0.793 nan 8.280 nan 0.000 0.497 451 S N -0.981 114.740 115.700 0.034 0.000 2.381 451 S HA -0.326 4.143 4.470 -0.000 0.000 0.230 451 S C 2.079 176.606 174.600 -0.122 0.000 1.052 451 S CA 3.191 61.390 58.200 -0.001 0.000 1.068 451 S CB -1.490 61.783 63.200 0.121 0.000 0.918 451 S HN 0.801 nan 8.310 nan 0.000 0.448 452 T N 0.530 114.999 114.554 -0.140 0.000 2.788 452 T HA 0.037 4.386 4.350 -0.000 0.000 0.268 452 T C 1.938 176.441 174.700 -0.328 0.000 1.044 452 T CA 1.407 63.404 62.100 -0.172 0.000 1.139 452 T CB -0.795 68.000 68.868 -0.122 0.000 0.867 452 T HN 0.443 nan 8.240 nan 0.000 0.454 453 L N -0.874 120.013 121.223 -0.560 0.000 2.056 453 L HA 0.021 4.361 4.340 -0.000 0.000 0.207 453 L C 2.664 178.864 176.870 -1.116 0.000 1.078 453 L CA 1.655 55.899 54.840 -0.993 0.000 0.749 453 L CB -0.714 40.384 42.059 -1.602 0.000 0.901 453 L HN 0.203 nan 8.230 nan 0.000 0.433 454 Y N 1.107 120.732 120.300 -1.125 0.000 2.089 454 Y HA -0.234 4.316 4.550 -0.000 0.000 0.282 454 Y C 2.814 178.632 175.900 -0.137 0.000 1.139 454 Y CA 1.478 59.221 58.100 -0.595 0.000 1.123 454 Y CB -0.312 37.880 38.460 -0.447 0.000 0.980 454 Y HN -0.051 nan 8.280 nan 0.000 0.493 455 R N -0.158 120.233 120.500 -0.182 0.000 2.091 455 R HA -0.222 4.118 4.340 -0.000 0.000 0.238 455 R C 2.512 178.717 176.300 -0.158 0.000 1.136 455 R CA 1.788 57.778 56.100 -0.185 0.000 0.959 455 R CB -0.446 29.805 30.300 -0.082 0.000 0.856 455 R HN 0.342 nan 8.270 nan 0.000 0.437 456 R N 0.080 120.483 120.500 -0.162 0.000 2.091 456 R HA -0.216 4.124 4.340 -0.000 0.000 0.238 456 R C 2.012 178.286 176.300 -0.043 0.000 1.136 456 R CA 1.834 57.862 56.100 -0.120 0.000 0.959 456 R CB -0.387 29.819 30.300 -0.155 0.000 0.856 456 R HN 0.305 nan 8.270 nan 0.000 0.437 457 W N 1.416 122.582 121.300 -0.223 0.000 2.335 457 W HA -0.202 4.458 4.660 -0.000 0.000 0.311 457 W C 1.670 178.201 176.519 0.019 0.000 1.213 457 W CA 1.716 59.029 57.345 -0.053 0.000 1.274 457 W CB -0.540 29.033 29.460 0.189 0.000 1.148 457 W HN 0.068 nan 8.180 nan 0.000 0.498 458 L N 0.245 121.448 121.223 -0.034 0.000 1.971 458 L HA -0.293 4.047 4.340 -0.000 0.000 0.215 458 L C 2.087 178.881 176.870 -0.127 0.000 1.072 458 L CA 2.047 56.755 54.840 -0.218 0.000 0.758 458 L CB -1.367 40.465 42.059 -0.379 0.000 0.889 458 L HN -0.126 nan 8.230 nan 0.000 0.433 459 D N -0.237 120.084 120.400 -0.131 0.000 2.357 459 D HA -0.143 4.496 4.640 -0.000 0.000 0.216 459 D C 2.235 178.460 176.300 -0.125 0.000 0.973 459 D CA 1.325 55.261 54.000 -0.107 0.000 0.912 459 D CB -0.131 40.613 40.800 -0.093 0.000 0.900 459 D HN 0.402 nan 8.370 nan 0.000 0.501 460 S N -1.066 114.512 115.700 -0.203 0.000 2.527 460 S HA 0.010 4.480 4.470 -0.000 0.000 0.222 460 S C 0.714 175.055 174.600 -0.431 0.000 0.985 460 S CA -0.206 57.803 58.200 -0.318 0.000 0.921 460 S CB -0.203 62.765 63.200 -0.387 0.000 0.772 460 S HN 0.013 nan 8.310 nan 0.000 0.529 461 F N 0.000 119.806 119.950 -0.241 0.000 2.286 461 F HA 0.000 4.527 4.527 -0.000 0.000 0.279 461 F CA 0.000 57.877 58.000 -0.204 0.000 1.383 461 F CB 0.000 38.832 39.000 -0.280 0.000 1.145 461 F HN 0.000 nan 8.300 nan 0.000 0.574