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 1qje_1_A DATA FIRST_RESID 5 DATA SEQUENCE SKANVPKIDV SPLFGDDQAA KMRVAQQIDA ASRDTGFFYA VNHGINVQRL DATA SEQUENCE SQKTKEFHMS ITPEEKWDLA IRAYNKEHQD QVRAGYYLSI PGKKAVESFC DATA SEQUENCE YLNPNFTPDH PRIQAKTPTH EVNVWPDETK HPGFQDFAEQ YYWDVFGLSS DATA SEQUENCE ALLKGYALAL GKEENFFARH FKPDDTLASV VLIRYPYLDP YPEAAIKTAA DATA SEQUENCE DGTKLSFEWH EDVSLITVLY QSNVQNLQVE TAAGYQDIEA DDTGYLINCG DATA SEQUENCE SYMAHLTNNY YKAPIHRVKW VNAERQSLPF FVNLGYDSVI DPFDPREPNG DATA SEQUENCE KSDREPLSYG DYLQNGLVSL INKNGQT 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 5 S HA 0.000 nan 4.470 nan 0.000 0.327 5 S C 0.000 174.609 174.600 0.016 0.000 1.055 5 S CA 0.000 58.210 58.200 0.017 0.000 1.107 5 S CB 0.000 63.209 63.200 0.016 0.000 0.593 6 K N 2.884 123.292 120.400 0.012 0.000 2.234 6 K HA 0.703 5.023 4.320 -0.000 0.000 0.282 6 K C 0.309 176.916 176.600 0.012 0.000 1.039 6 K CA -0.230 56.064 56.287 0.010 0.000 0.928 6 K CB 1.005 33.512 32.500 0.011 0.000 1.039 6 K HN 0.886 nan 8.250 nan 0.000 0.470 7 A N 4.128 126.951 122.820 0.006 0.000 2.407 7 A HA 0.079 4.399 4.320 -0.000 0.000 0.248 7 A C -0.050 177.550 177.584 0.027 0.000 1.082 7 A CA -0.507 51.535 52.037 0.009 0.000 0.785 7 A CB 0.177 19.167 19.000 -0.017 0.000 1.020 7 A HN 0.914 nan 8.150 nan 0.000 0.489 8 N N 1.547 120.269 118.700 0.036 0.000 2.406 8 N HA 0.207 4.947 4.740 -0.000 0.000 0.265 8 N C -1.148 174.410 175.510 0.081 0.000 1.203 8 N CA 0.319 53.400 53.050 0.052 0.000 0.945 8 N CB 0.418 38.930 38.487 0.041 0.000 1.165 8 N HN 0.305 nan 8.380 nan 0.000 0.485 9 V N 6.263 126.239 119.914 0.104 0.000 2.327 9 V HA 0.280 4.399 4.120 -0.000 0.000 0.272 9 V C -2.009 174.208 176.094 0.204 0.000 1.019 9 V CA -1.392 61.000 62.300 0.154 0.000 0.814 9 V CB 1.277 33.178 31.823 0.129 0.000 1.040 9 V HN 0.529 nan 8.190 nan 0.000 0.440 10 P HA 0.289 nan 4.420 nan 0.000 0.274 10 P C -0.614 176.841 177.300 0.259 0.000 1.231 10 P CA -0.371 62.831 63.100 0.170 0.000 0.790 10 P CB 1.004 32.761 31.700 0.095 0.000 0.951 11 K N 2.431 122.959 120.400 0.213 0.000 2.262 11 K HA 0.456 4.776 4.320 -0.000 0.000 0.282 11 K C -0.131 176.574 176.600 0.175 0.000 1.066 11 K CA -0.337 56.094 56.287 0.240 0.000 0.901 11 K CB 0.520 33.118 32.500 0.164 0.000 1.089 11 K HN 0.428 nan 8.250 nan 0.000 0.476 12 I N 2.334 123.038 120.570 0.223 0.000 2.362 12 I HA 0.056 4.226 4.170 -0.000 0.000 0.289 12 I C -0.146 176.066 176.117 0.158 0.000 0.994 12 I CA -0.870 60.498 61.300 0.112 0.000 1.158 12 I CB 1.454 39.424 38.000 -0.050 0.000 1.315 12 I HN 0.526 nan 8.210 nan 0.000 0.451 13 D N 6.502 126.963 120.400 0.101 0.000 2.342 13 D HA 0.052 4.692 4.640 -0.000 0.000 0.260 13 D C 0.888 177.257 176.300 0.114 0.000 1.278 13 D CA -0.122 53.946 54.000 0.113 0.000 0.910 13 D CB 1.383 42.229 40.800 0.077 0.000 1.079 13 D HN 0.392 nan 8.370 nan 0.000 0.496 14 V N 1.843 121.865 119.914 0.180 0.000 3.649 14 V HA -0.002 4.117 4.120 -0.000 0.000 0.275 14 V C 1.882 178.109 176.094 0.223 0.000 1.281 14 V CA 0.740 63.142 62.300 0.169 0.000 1.143 14 V CB -0.669 31.287 31.823 0.220 0.000 0.892 14 V HN 0.486 nan 8.190 nan 0.000 0.441 15 S N 1.389 117.242 115.700 0.255 0.000 2.400 15 S HA -0.055 4.415 4.470 -0.000 0.000 0.232 15 S C -0.038 174.729 174.600 0.277 0.000 1.025 15 S CA 1.558 59.962 58.200 0.339 0.000 0.993 15 S CB -1.884 61.426 63.200 0.183 0.000 0.808 15 S HN 0.581 nan 8.310 nan 0.000 0.478 16 P HA 0.056 nan 4.420 nan 0.000 0.222 16 P C 1.142 178.490 177.300 0.079 0.000 1.147 16 P CA 0.711 63.873 63.100 0.103 0.000 0.790 16 P CB -0.213 31.519 31.700 0.055 0.000 0.780 17 L N -2.981 118.253 121.223 0.020 0.000 2.551 17 L HA -0.036 4.304 4.340 -0.000 0.000 0.228 17 L C 1.405 178.164 176.870 -0.186 0.000 1.153 17 L CA 0.792 55.563 54.840 -0.115 0.000 0.851 17 L CB -0.640 41.294 42.059 -0.208 0.000 0.959 17 L HN -0.038 nan 8.230 nan 0.000 0.451 18 F N -0.512 119.473 119.950 0.059 0.000 2.776 18 F HA 0.200 4.729 4.527 0.003 0.000 0.300 18 F C 1.627 177.456 175.800 0.049 0.000 1.116 18 F CA -0.019 58.017 58.000 0.059 0.000 1.375 18 F CB -0.092 38.944 39.000 0.060 0.000 1.109 18 F HN -0.048 nan 8.300 nan 0.000 0.585 19 G N -0.913 107.994 108.800 0.179 0.000 3.119 19 G HA2 0.256 4.216 3.960 -0.000 0.000 0.206 19 G HA3 0.256 4.216 3.960 -0.000 0.000 0.206 19 G C -0.361 174.585 174.900 0.077 0.000 1.313 19 G CA -0.345 44.828 45.100 0.122 0.000 1.010 19 G HN -0.040 nan 8.290 nan 0.000 0.578 20 D N -0.332 120.104 120.400 0.060 0.000 2.479 20 D HA 0.118 4.758 4.640 -0.000 0.000 0.218 20 D C -0.481 175.839 176.300 0.034 0.000 1.177 20 D CA -0.086 53.940 54.000 0.043 0.000 0.830 20 D CB 0.984 41.806 40.800 0.038 0.000 1.014 20 D HN 0.223 nan 8.370 nan 0.000 0.503 21 D N 1.662 122.084 120.400 0.036 0.000 2.422 21 D HA 0.031 4.671 4.640 -0.000 0.000 0.227 21 D C 1.301 177.614 176.300 0.021 0.000 1.190 21 D CA -0.094 53.922 54.000 0.027 0.000 0.905 21 D CB 0.948 41.766 40.800 0.029 0.000 1.034 21 D HN -0.202 nan 8.370 nan 0.000 0.507 22 Q N 2.710 122.520 119.800 0.017 0.000 2.119 22 Q HA -0.087 4.253 4.340 -0.000 0.000 0.201 22 Q C 1.810 177.815 176.000 0.007 0.000 0.972 22 Q CA 1.186 56.996 55.803 0.012 0.000 0.847 22 Q CB -0.406 28.337 28.738 0.009 0.000 0.903 22 Q HN 0.632 nan 8.270 nan 0.000 0.433 23 A N 1.158 123.982 122.820 0.007 0.000 1.902 23 A HA -0.052 4.267 4.320 -0.000 0.000 0.217 23 A C 2.326 179.912 177.584 0.003 0.000 1.181 23 A CA 1.839 53.878 52.037 0.003 0.000 0.623 23 A CB -0.632 18.371 19.000 0.004 0.000 0.818 23 A HN 0.351 nan 8.150 nan 0.000 0.443 24 A N -0.225 122.600 122.820 0.008 0.000 1.969 24 A HA -0.129 4.191 4.320 -0.000 0.000 0.218 24 A C 2.086 179.672 177.584 0.003 0.000 1.169 24 A CA 1.683 53.725 52.037 0.009 0.000 0.635 24 A CB -0.366 18.645 19.000 0.018 0.000 0.810 24 A HN 0.552 nan 8.150 nan 0.000 0.445 25 K N -0.888 119.515 120.400 0.004 0.000 2.057 25 K HA -0.059 4.260 4.320 -0.000 0.000 0.206 25 K C 1.988 178.580 176.600 -0.014 0.000 1.050 25 K CA 1.370 57.655 56.287 -0.003 0.000 0.935 25 K CB -0.255 32.247 32.500 0.003 0.000 0.715 25 K HN 0.362 nan 8.250 nan 0.000 0.439 26 M N 0.593 120.188 119.600 -0.009 0.000 2.159 26 M HA -0.121 4.359 4.480 -0.000 0.000 0.263 26 M C 1.935 178.223 176.300 -0.022 0.000 1.063 26 M CA 1.542 56.835 55.300 -0.012 0.000 1.110 26 M CB -0.744 31.852 32.600 -0.007 0.000 1.374 26 M HN 0.118 nan 8.290 nan 0.000 0.411 27 R N -0.513 119.974 120.500 -0.020 0.000 2.115 27 R HA -0.057 4.283 4.340 -0.000 0.000 0.230 27 R C 2.239 178.509 176.300 -0.050 0.000 1.111 27 R CA 0.931 57.014 56.100 -0.028 0.000 0.976 27 R CB -0.359 29.931 30.300 -0.017 0.000 0.870 27 R HN 0.210 nan 8.270 nan 0.000 0.445 28 V N 0.960 120.841 119.914 -0.054 0.000 2.358 28 V HA -0.218 3.902 4.120 -0.000 0.000 0.246 28 V C 2.463 178.471 176.094 -0.145 0.000 1.047 28 V CA 1.908 64.152 62.300 -0.094 0.000 1.035 28 V CB -0.698 31.082 31.823 -0.072 0.000 0.658 28 V HN 0.373 nan 8.190 nan 0.000 0.452 29 A N -0.467 122.292 122.820 -0.101 0.000 1.908 29 A HA -0.313 4.007 4.320 -0.000 0.000 0.218 29 A C 2.265 179.787 177.584 -0.102 0.000 1.181 29 A CA 2.132 54.109 52.037 -0.101 0.000 0.627 29 A CB -0.585 18.396 19.000 -0.030 0.000 0.818 29 A HN 0.522 nan 8.150 nan 0.000 0.445 30 Q N -0.101 119.655 119.800 -0.073 0.000 2.050 30 Q HA -0.243 4.097 4.340 -0.000 0.000 0.202 30 Q C 2.109 178.040 176.000 -0.115 0.000 0.980 30 Q CA 2.265 58.033 55.803 -0.058 0.000 0.840 30 Q CB -0.368 28.348 28.738 -0.036 0.000 0.898 30 Q HN 0.822 nan 8.270 nan 0.000 0.424 31 Q N -0.136 119.568 119.800 -0.159 0.000 2.124 31 Q HA -0.111 4.229 4.340 -0.000 0.000 0.202 31 Q C 2.307 178.089 176.000 -0.364 0.000 0.977 31 Q CA 1.423 57.096 55.803 -0.217 0.000 0.850 31 Q CB -0.090 28.522 28.738 -0.209 0.000 0.901 31 Q HN 0.427 nan 8.270 nan 0.000 0.429 32 I N 0.750 121.030 120.570 -0.484 0.000 2.179 32 I HA -0.275 3.895 4.170 -0.000 0.000 0.242 32 I C 2.091 177.928 176.117 -0.466 0.000 1.088 32 I CA 1.420 62.299 61.300 -0.702 0.000 1.357 32 I CB -0.268 37.258 38.000 -0.790 0.000 1.051 32 I HN 0.232 nan 8.210 nan 0.000 0.409 33 D N 1.009 121.256 120.400 -0.255 0.000 2.104 33 D HA -0.212 4.427 4.640 -0.000 0.000 0.194 33 D C 2.172 178.372 176.300 -0.166 0.000 0.994 33 D CA 1.708 55.647 54.000 -0.101 0.000 0.830 33 D CB 0.051 40.917 40.800 0.111 0.000 0.959 33 D HN 0.300 nan 8.370 nan 0.000 0.452 34 A N 0.372 123.109 122.820 -0.138 0.000 1.902 34 A HA 0.031 4.351 4.320 -0.000 0.000 0.217 34 A C 2.387 179.894 177.584 -0.129 0.000 1.181 34 A CA 2.253 54.226 52.037 -0.107 0.000 0.623 34 A CB -1.137 17.815 19.000 -0.079 0.000 0.818 34 A HN 0.360 nan 8.150 nan 0.000 0.443 35 A N -0.633 122.087 122.820 -0.167 0.000 1.930 35 A HA -0.027 4.293 4.320 -0.000 0.000 0.217 35 A C 2.395 179.907 177.584 -0.120 0.000 1.175 35 A CA 1.922 53.902 52.037 -0.096 0.000 0.627 35 A CB -0.777 18.191 19.000 -0.053 0.000 0.815 35 A HN 0.452 nan 8.150 nan 0.000 0.443 36 S N -0.362 115.172 115.700 -0.276 0.000 2.399 36 S HA -0.114 4.355 4.470 -0.000 0.000 0.231 36 S C 1.877 176.290 174.600 -0.311 0.000 1.022 36 S CA 1.340 59.289 58.200 -0.419 0.000 0.983 36 S CB -0.220 62.314 63.200 -1.110 0.000 0.803 36 S HN 0.626 nan 8.310 nan 0.000 0.480 37 R N 0.337 120.690 120.500 -0.245 0.000 2.276 37 R HA 0.165 4.505 4.340 -0.000 0.000 0.196 37 R C 1.192 177.436 176.300 -0.093 0.000 0.961 37 R CA 0.485 56.486 56.100 -0.165 0.000 1.024 37 R CB 0.082 30.285 30.300 -0.162 0.000 0.940 37 R HN 0.302 nan 8.270 nan 0.000 0.480 38 D N -0.408 119.947 120.400 -0.075 0.000 2.714 38 D HA -0.047 4.593 4.640 -0.000 0.000 0.259 38 D C 1.623 177.917 176.300 -0.010 0.000 1.242 38 D CA 1.302 55.283 54.000 -0.032 0.000 1.106 38 D CB -0.143 40.647 40.800 -0.016 0.000 0.931 38 D HN -0.041 nan 8.370 nan 0.000 0.231 39 T N -3.034 111.538 114.554 0.031 0.000 3.023 39 T HA 0.261 4.611 4.350 -0.000 0.000 0.266 39 T C 1.574 176.336 174.700 0.104 0.000 1.093 39 T CA 1.135 63.286 62.100 0.085 0.000 1.129 39 T CB -0.039 68.916 68.868 0.145 0.000 0.899 39 T HN 0.616 nan 8.240 nan 0.000 0.491 40 G N 0.471 109.281 108.800 0.016 0.000 2.157 40 G HA2 -0.144 3.815 3.960 -0.000 0.000 0.239 40 G HA3 -0.144 3.815 3.960 -0.000 0.000 0.239 40 G C -0.153 174.587 174.900 -0.267 0.000 0.982 40 G CA -0.121 44.901 45.100 -0.129 0.000 0.650 40 G HN 0.556 nan 8.290 nan 0.000 0.527 41 F N 0.045 119.978 119.950 -0.027 0.000 2.563 41 F HA 0.814 5.340 4.527 -0.001 0.000 0.316 41 F C 0.149 175.975 175.800 0.045 0.000 1.076 41 F CA -1.158 56.789 58.000 -0.087 0.000 0.921 41 F CB 1.838 40.737 39.000 -0.167 0.000 1.209 41 F HN 0.245 nan 8.300 nan 0.000 0.462 42 F N -0.042 119.924 119.950 0.027 0.000 2.645 42 F HA 0.653 5.180 4.527 -0.001 0.000 0.310 42 F C -2.223 173.543 175.800 -0.056 0.000 1.102 42 F CA -1.767 56.236 58.000 0.005 0.000 0.952 42 F CB 0.928 39.928 39.000 -0.002 0.000 1.326 42 F HN 0.284 nan 8.300 nan 0.000 0.456 43 Y N 2.001 122.451 120.300 0.250 0.000 2.326 43 Y HA 0.641 5.191 4.550 0.000 0.000 0.337 43 Y C 0.417 176.526 175.900 0.349 0.000 1.023 43 Y CA -0.567 57.640 58.100 0.178 0.000 1.143 43 Y CB 1.560 40.112 38.460 0.154 0.000 1.183 43 Y HN 0.951 nan 8.280 nan 0.000 0.485 44 A N 4.388 127.477 122.820 0.448 0.000 2.354 44 A HA 0.602 4.921 4.320 -0.000 0.000 0.281 44 A C -0.351 177.559 177.584 0.544 0.000 1.174 44 A CA -0.426 51.917 52.037 0.510 0.000 0.828 44 A CB -0.372 18.883 19.000 0.424 0.000 1.099 44 A HN 0.672 nan 8.150 nan 0.000 0.516 45 V N 0.443 120.606 119.914 0.415 0.000 3.046 45 V HA 0.664 4.783 4.120 -0.000 0.000 0.316 45 V C 0.068 176.277 176.094 0.192 0.000 1.104 45 V CA -0.864 61.619 62.300 0.305 0.000 1.006 45 V CB 0.949 32.888 31.823 0.193 0.000 1.058 45 V HN 1.026 nan 8.190 nan 0.000 0.440 46 N N 0.398 119.093 118.700 -0.008 0.000 2.738 46 N HA -0.226 4.514 4.740 -0.000 0.000 0.249 46 N C 0.380 175.911 175.510 0.035 0.000 1.047 46 N CA 1.082 54.104 53.050 -0.046 0.000 0.707 46 N CB -1.375 37.133 38.487 0.035 0.000 0.937 46 N HN 1.194 nan 8.380 nan 0.000 0.545 47 H N -2.452 116.747 119.070 0.215 0.000 2.551 47 H HA 0.359 4.914 4.556 -0.001 0.000 0.266 47 H C 1.779 177.163 175.328 0.094 0.000 0.964 47 H CA 0.672 56.876 56.048 0.259 0.000 1.180 47 H CB 0.098 30.060 29.762 0.333 0.000 1.408 47 H HN 0.329 nan 8.280 nan 0.000 0.563 48 G N 0.417 109.214 108.800 -0.005 0.000 2.179 48 G HA2 -0.289 3.670 3.960 -0.000 0.000 0.260 48 G HA3 -0.289 3.670 3.960 -0.000 0.000 0.260 48 G C 0.130 175.124 174.900 0.157 0.000 0.977 48 G CA 0.328 45.419 45.100 -0.014 0.000 0.641 48 G HN 0.451 nan 8.290 nan 0.000 0.533 49 I N 0.785 121.650 120.570 0.491 0.000 2.428 49 I HA 0.244 4.414 4.170 -0.000 0.000 0.296 49 I C 0.274 176.612 176.117 0.367 0.000 0.985 49 I CA -0.946 60.594 61.300 0.401 0.000 1.260 49 I CB 1.352 39.612 38.000 0.433 0.000 1.389 49 I HN 0.034 nan 8.210 nan 0.000 0.484 50 N N 5.386 124.230 118.700 0.240 0.000 2.605 50 N HA 0.053 4.792 4.740 -0.000 0.000 0.258 50 N C 0.701 176.283 175.510 0.120 0.000 1.156 50 N CA -0.201 52.948 53.050 0.165 0.000 1.008 50 N CB 0.860 39.427 38.487 0.133 0.000 1.354 50 N HN 0.536 nan 8.380 nan 0.000 0.509 51 V N 1.128 121.082 119.914 0.067 0.000 2.719 51 V HA -0.064 4.056 4.120 -0.000 0.000 0.252 51 V C 2.132 178.062 176.094 -0.273 0.000 1.065 51 V CA 0.900 63.072 62.300 -0.213 0.000 1.086 51 V CB -0.482 31.145 31.823 -0.327 0.000 0.700 51 V HN 0.489 nan 8.190 nan 0.000 0.467 52 Q N 1.543 121.289 119.800 -0.090 0.000 2.084 52 Q HA -0.243 4.096 4.340 -0.000 0.000 0.202 52 Q C 2.483 178.430 176.000 -0.087 0.000 0.978 52 Q CA 2.401 58.165 55.803 -0.066 0.000 0.844 52 Q CB -0.235 28.497 28.738 -0.010 0.000 0.898 52 Q HN 0.747 nan 8.270 nan 0.000 0.426 53 R N -0.051 120.413 120.500 -0.059 0.000 2.092 53 R HA -0.126 4.213 4.340 -0.000 0.000 0.231 53 R C 2.533 178.725 176.300 -0.181 0.000 1.119 53 R CA 1.040 57.084 56.100 -0.092 0.000 0.970 53 R CB -0.323 29.972 30.300 -0.008 0.000 0.864 53 R HN 0.278 nan 8.270 nan 0.000 0.440 54 L N 0.469 121.649 121.223 -0.071 0.000 2.013 54 L HA -0.198 4.141 4.340 -0.000 0.000 0.212 54 L C 2.278 179.040 176.870 -0.181 0.000 1.073 54 L CA 2.426 57.220 54.840 -0.076 0.000 0.753 54 L CB -0.966 40.931 42.059 -0.270 0.000 0.890 54 L HN 0.185 nan 8.230 nan 0.000 0.432 55 S N -1.456 114.110 115.700 -0.223 0.000 2.368 55 S HA -0.272 4.198 4.470 -0.000 0.000 0.225 55 S C 2.036 176.614 174.600 -0.037 0.000 1.030 55 S CA 1.499 59.653 58.200 -0.077 0.000 0.999 55 S CB -0.363 62.824 63.200 -0.021 0.000 0.844 55 S HN 0.700 nan 8.310 nan 0.000 0.459 56 Q N 1.083 120.830 119.800 -0.089 0.000 2.079 56 Q HA -0.000 4.340 4.340 -0.000 0.000 0.200 56 Q C 1.988 177.920 176.000 -0.113 0.000 0.974 56 Q CA 1.574 57.328 55.803 -0.080 0.000 0.840 56 Q CB -0.203 28.476 28.738 -0.097 0.000 0.898 56 Q HN 0.280 nan 8.270 nan 0.000 0.430 57 K N -0.512 119.736 120.400 -0.253 0.000 2.148 57 K HA -0.031 4.289 4.320 -0.000 0.000 0.204 57 K C 2.097 178.687 176.600 -0.017 0.000 1.050 57 K CA 1.535 57.661 56.287 -0.267 0.000 0.942 57 K CB -0.542 31.421 32.500 -0.896 0.000 0.724 57 K HN 0.282 nan 8.250 nan 0.000 0.446 58 T N 1.438 116.001 114.554 0.014 0.000 2.777 58 T HA -0.125 4.225 4.350 -0.000 0.000 0.266 58 T C 1.937 176.667 174.700 0.051 0.000 1.040 58 T CA 1.419 63.572 62.100 0.088 0.000 1.141 58 T CB -0.006 68.921 68.868 0.097 0.000 0.868 58 T HN 0.291 nan 8.240 nan 0.000 0.444 59 K N 1.092 121.544 120.400 0.086 0.000 2.032 59 K HA -0.161 4.159 4.320 -0.000 0.000 0.209 59 K C 2.198 178.843 176.600 0.076 0.000 1.048 59 K CA 1.561 57.917 56.287 0.115 0.000 0.927 59 K CB -0.058 32.490 32.500 0.082 0.000 0.712 59 K HN 0.389 nan 8.250 nan 0.000 0.441 60 E N -0.304 119.925 120.200 0.047 0.000 2.085 60 E HA -0.221 4.129 4.350 -0.000 0.000 0.194 60 E C 1.830 178.467 176.600 0.063 0.000 0.994 60 E CA 1.470 57.894 56.400 0.039 0.000 0.801 60 E CB -0.239 29.479 29.700 0.029 0.000 0.743 60 E HN 0.327 nan 8.360 nan 0.000 0.453 61 F N 1.133 121.014 119.950 -0.114 0.000 2.051 61 F HA -0.196 4.330 4.527 -0.002 0.000 0.296 61 F C 2.058 177.787 175.800 -0.118 0.000 1.122 61 F CA 2.037 59.875 58.000 -0.269 0.000 1.201 61 F CB -0.569 37.995 39.000 -0.726 0.000 0.978 61 F HN 0.034 nan 8.300 nan 0.000 0.472 62 H N -1.116 117.820 119.070 -0.222 0.000 2.421 62 H HA -0.152 4.405 4.556 0.000 0.000 0.298 62 H C 1.918 177.114 175.328 -0.220 0.000 1.087 62 H CA 1.403 57.276 56.048 -0.292 0.000 1.330 62 H CB 0.025 29.771 29.762 -0.027 0.000 1.388 62 H HN 0.213 nan 8.280 nan 0.000 0.526 63 M N -0.118 119.483 119.600 0.002 0.000 2.506 63 M HA -0.001 4.479 4.480 -0.000 0.000 0.260 63 M C 1.988 178.247 176.300 -0.068 0.000 1.104 63 M CA 0.707 55.994 55.300 -0.022 0.000 1.112 63 M CB -0.198 32.406 32.600 0.008 0.000 1.401 63 M HN 0.239 nan 8.290 nan 0.000 0.473 64 S N -0.940 114.705 115.700 -0.091 0.000 2.505 64 S HA 0.228 4.698 4.470 -0.000 0.000 0.216 64 S C 0.798 175.338 174.600 -0.099 0.000 1.018 64 S CA -0.516 57.623 58.200 -0.102 0.000 0.911 64 S CB 0.104 63.220 63.200 -0.139 0.000 0.818 64 S HN 0.399 nan 8.310 nan 0.000 0.497 65 I N 3.879 124.363 120.570 -0.143 0.000 2.692 65 I HA 0.184 4.353 4.170 -0.000 0.000 0.284 65 I C 0.403 176.394 176.117 -0.209 0.000 1.159 65 I CA 0.201 61.391 61.300 -0.183 0.000 1.423 65 I CB 1.125 38.765 38.000 -0.600 0.000 1.380 65 I HN 0.413 nan 8.210 nan 0.000 0.580 66 T N 3.398 117.853 114.554 -0.165 0.000 2.952 66 T HA 0.481 4.830 4.350 -0.000 0.000 0.286 66 T C -1.966 172.615 174.700 -0.197 0.000 1.024 66 T CA -1.697 60.315 62.100 -0.147 0.000 1.029 66 T CB 1.456 70.279 68.868 -0.074 0.000 1.094 66 T HN 0.364 nan 8.240 nan 0.000 0.515 67 P HA -0.114 nan 4.420 nan 0.000 0.216 67 P C 1.418 178.653 177.300 -0.109 0.000 1.150 67 P CA 1.057 64.036 63.100 -0.202 0.000 0.837 67 P CB 0.102 31.748 31.700 -0.089 0.000 0.786 68 E N 0.403 120.614 120.200 0.019 0.000 2.077 68 E HA -0.237 4.112 4.350 -0.000 0.000 0.193 68 E C 1.766 178.422 176.600 0.093 0.000 0.989 68 E CA 1.200 57.677 56.400 0.128 0.000 0.800 68 E CB -0.277 29.476 29.700 0.088 0.000 0.746 68 E HN 0.280 nan 8.360 nan 0.000 0.452 69 E N 0.399 120.593 120.200 -0.010 0.000 2.077 69 E HA -0.179 4.170 4.350 -0.000 0.000 0.193 69 E C 2.162 178.701 176.600 -0.102 0.000 0.989 69 E CA 1.149 57.533 56.400 -0.027 0.000 0.800 69 E CB 0.046 29.714 29.700 -0.052 0.000 0.746 69 E HN 0.226 nan 8.360 nan 0.000 0.452 70 K N 0.072 120.289 120.400 -0.304 0.000 2.026 70 K HA -0.162 4.157 4.320 -0.000 0.000 0.208 70 K C 1.901 178.396 176.600 -0.175 0.000 1.048 70 K CA 1.483 57.467 56.287 -0.505 0.000 0.929 70 K CB -0.235 31.785 32.500 -0.800 0.000 0.713 70 K HN 0.230 nan 8.250 nan 0.000 0.439 71 W N 1.882 123.163 121.300 -0.031 0.000 2.338 71 W HA -0.199 4.461 4.660 0.000 0.000 0.304 71 W C 1.810 178.405 176.519 0.126 0.000 1.212 71 W CA 0.445 57.810 57.345 0.033 0.000 1.264 71 W CB -0.196 29.267 29.460 0.005 0.000 1.142 71 W HN 0.108 nan 8.180 nan 0.000 0.512 72 D N -0.151 120.459 120.400 0.350 0.000 2.219 72 D HA -0.097 4.543 4.640 -0.000 0.000 0.205 72 D C 1.869 178.383 176.300 0.357 0.000 0.970 72 D CA 1.185 55.388 54.000 0.337 0.000 0.851 72 D CB -0.381 40.547 40.800 0.214 0.000 0.943 72 D HN 0.214 nan 8.370 nan 0.000 0.488 73 L N -0.103 121.298 121.223 0.297 0.000 2.640 73 L HA 0.301 4.641 4.340 -0.000 0.000 0.230 73 L C 0.821 177.916 176.870 0.376 0.000 1.123 73 L CA -0.378 54.640 54.840 0.297 0.000 0.900 73 L CB 0.142 42.402 42.059 0.336 0.000 1.146 73 L HN -0.148 nan 8.230 nan 0.000 0.484 74 A N 1.527 124.616 122.820 0.449 0.000 2.462 74 A HA 0.318 4.638 4.320 -0.000 0.000 0.243 74 A C 0.518 178.348 177.584 0.409 0.000 1.076 74 A CA -0.425 51.858 52.037 0.410 0.000 0.773 74 A CB -0.067 19.167 19.000 0.391 0.000 1.010 74 A HN 0.329 nan 8.150 nan 0.000 0.493 75 I N 0.119 120.828 120.570 0.232 0.000 3.194 75 I HA 0.200 4.369 4.170 -0.000 0.000 0.283 75 I C 1.573 177.773 176.117 0.139 0.000 1.199 75 I CA -0.183 61.178 61.300 0.101 0.000 1.328 75 I CB 0.487 38.374 38.000 -0.189 0.000 1.404 75 I HN 0.918 nan 8.210 nan 0.000 0.618 76 R N 2.853 123.393 120.500 0.066 0.000 2.152 76 R HA -0.076 4.264 4.340 -0.000 0.000 0.232 76 R C 1.746 178.023 176.300 -0.039 0.000 1.117 76 R CA 1.347 57.471 56.100 0.040 0.000 0.981 76 R CB -0.736 29.580 30.300 0.027 0.000 0.870 76 R HN 0.822 nan 8.270 nan 0.000 0.451 77 A N 0.443 123.178 122.820 -0.141 0.000 2.019 77 A HA -0.124 4.196 4.320 -0.000 0.000 0.219 77 A C 1.100 178.429 177.584 -0.425 0.000 1.164 77 A CA 0.975 52.815 52.037 -0.327 0.000 0.644 77 A CB -0.436 18.244 19.000 -0.533 0.000 0.805 77 A HN 0.551 nan 8.150 nan 0.000 0.449 78 Y N -2.069 118.251 120.300 0.033 0.000 2.462 78 Y HA 0.271 4.821 4.550 0.000 0.000 0.253 78 Y C 0.673 176.695 175.900 0.204 0.000 1.095 78 Y CA 0.006 58.192 58.100 0.144 0.000 1.283 78 Y CB 0.576 39.126 38.460 0.150 0.000 1.138 78 Y HN 0.304 nan 8.280 nan 0.000 0.522 79 N N 0.418 119.241 118.700 0.206 0.000 2.558 79 N HA 0.133 4.873 4.740 -0.000 0.000 0.285 79 N C -0.025 175.444 175.510 -0.068 0.000 1.112 79 N CA -0.138 52.930 53.050 0.029 0.000 0.857 79 N CB 1.090 39.533 38.487 -0.074 0.000 1.376 79 N HN 0.021 nan 8.380 nan 0.000 0.526 80 K N 1.344 121.702 120.400 -0.070 0.000 2.360 80 K HA -0.063 4.257 4.320 -0.000 0.000 0.201 80 K C 0.543 177.117 176.600 -0.043 0.000 1.046 80 K CA 0.990 57.247 56.287 -0.049 0.000 0.945 80 K CB 0.415 32.885 32.500 -0.051 0.000 0.750 80 K HN 0.619 nan 8.250 nan 0.000 0.464 81 E N -0.186 119.948 120.200 -0.109 0.000 2.347 81 E HA -0.100 4.250 4.350 -0.000 0.000 0.196 81 E C 0.117 176.799 176.600 0.138 0.000 1.008 81 E CA 0.607 56.986 56.400 -0.034 0.000 0.852 81 E CB 0.016 29.664 29.700 -0.086 0.000 0.783 81 E HN 0.494 nan 8.360 nan 0.000 0.505 82 H N 0.785 119.883 119.070 0.046 0.000 2.483 82 H HA 0.155 4.711 4.556 -0.000 0.000 0.224 82 H C 0.833 176.178 175.328 0.029 0.000 1.690 82 H CA -0.690 55.387 56.048 0.048 0.000 1.217 82 H CB 0.472 30.279 29.762 0.073 0.000 1.619 82 H HN -0.010 nan 8.280 nan 0.000 0.528 83 Q N 0.459 120.338 119.800 0.132 0.000 2.291 83 Q HA -0.114 4.226 4.340 -0.000 0.000 0.206 83 Q C 0.773 176.804 176.000 0.051 0.000 0.976 83 Q CA 0.975 56.819 55.803 0.068 0.000 0.875 83 Q CB 0.224 28.988 28.738 0.044 0.000 0.927 83 Q HN 0.661 nan 8.270 nan 0.000 0.450 84 D N 0.317 120.750 120.400 0.055 0.000 2.355 84 D HA -0.028 4.612 4.640 -0.000 0.000 0.218 84 D C 0.028 176.344 176.300 0.028 0.000 1.004 84 D CA 0.386 54.404 54.000 0.030 0.000 0.880 84 D CB 0.227 41.039 40.800 0.020 0.000 0.911 84 D HN 0.291 nan 8.370 nan 0.000 0.528 85 Q N 0.800 120.627 119.800 0.045 0.000 2.503 85 Q HA 0.215 4.555 4.340 -0.000 0.000 0.227 85 Q C 0.726 176.737 176.000 0.018 0.000 1.109 85 Q CA -0.268 55.557 55.803 0.036 0.000 0.922 85 Q CB 1.737 30.511 28.738 0.060 0.000 1.249 85 Q HN -0.044 nan 8.270 nan 0.000 0.530 86 V N 1.946 121.864 119.914 0.007 0.000 2.672 86 V HA -0.056 4.064 4.120 -0.000 0.000 0.242 86 V C 1.735 177.827 176.094 -0.003 0.000 1.059 86 V CA 1.212 63.505 62.300 -0.012 0.000 1.081 86 V CB 0.071 31.892 31.823 -0.005 0.000 0.752 86 V HN 0.583 nan 8.190 nan 0.000 0.472 87 R N 0.379 120.902 120.500 0.037 0.000 2.121 87 R HA 0.418 4.758 4.340 -0.000 0.000 0.206 87 R C 0.986 177.370 176.300 0.139 0.000 1.094 87 R CA 0.736 56.896 56.100 0.101 0.000 1.055 87 R CB 0.006 30.345 30.300 0.066 0.000 0.964 87 R HN 0.386 nan 8.270 nan 0.000 0.473 88 A N 1.091 123.942 122.820 0.052 0.000 2.301 88 A HA 0.626 4.946 4.320 -0.000 0.000 0.298 88 A C 0.218 177.788 177.584 -0.022 0.000 1.185 88 A CA 0.349 52.368 52.037 -0.029 0.000 0.830 88 A CB 0.714 19.670 19.000 -0.074 0.000 1.112 88 A HN 0.458 nan 8.150 nan 0.000 0.508 89 G N 0.218 108.964 108.800 -0.089 0.000 2.293 89 G HA2 0.193 4.152 3.960 -0.000 0.000 0.282 89 G HA3 0.193 4.152 3.960 -0.000 0.000 0.282 89 G C -1.234 173.856 174.900 0.318 0.000 1.299 89 G CA -0.629 44.526 45.100 0.092 0.000 1.018 89 G HN 1.018 nan 8.290 nan 0.000 0.478 90 Y N 0.323 120.837 120.300 0.357 0.000 2.323 90 Y HA 0.679 5.228 4.550 -0.001 0.000 0.331 90 Y C -0.561 175.501 175.900 0.270 0.000 1.092 90 Y CA -0.280 58.053 58.100 0.388 0.000 1.150 90 Y CB 1.207 39.815 38.460 0.247 0.000 1.200 90 Y HN 0.442 nan 8.280 nan 0.000 0.472 91 Y N 5.993 126.152 120.300 -0.235 0.000 2.478 91 Y HA 0.346 4.896 4.550 -0.000 0.000 0.329 91 Y C -0.843 174.782 175.900 -0.458 0.000 0.967 91 Y CA -1.363 56.597 58.100 -0.233 0.000 1.255 91 Y CB 0.316 38.726 38.460 -0.084 0.000 1.103 91 Y HN 0.421 nan 8.280 nan 0.000 0.497 92 L N 2.404 123.120 121.223 -0.845 0.000 2.436 92 L HA 0.346 4.686 4.340 -0.000 0.000 0.265 92 L C 0.843 177.489 176.870 -0.373 0.000 1.168 92 L CA 0.017 54.521 54.840 -0.561 0.000 0.815 92 L CB 0.704 42.259 42.059 -0.841 0.000 1.109 92 L HN 0.678 nan 8.230 nan 0.000 0.462 93 S N 1.983 117.568 115.700 -0.192 0.000 2.624 93 S HA 0.626 5.096 4.470 -0.000 0.000 0.263 93 S C -0.169 174.377 174.600 -0.090 0.000 1.287 93 S CA -0.564 57.569 58.200 -0.112 0.000 0.990 93 S CB 0.544 63.682 63.200 -0.103 0.000 0.950 93 S HN 0.397 nan 8.310 nan 0.000 0.561 94 I N 1.348 121.902 120.570 -0.027 0.000 2.563 94 I HA 0.320 4.490 4.170 -0.000 0.000 0.276 94 I C -2.757 173.350 176.117 -0.017 0.000 1.074 94 I CA -2.277 59.028 61.300 0.007 0.000 1.124 94 I CB 1.626 39.667 38.000 0.069 0.000 1.225 94 I HN 0.388 nan 8.210 nan 0.000 0.482 95 P HA 0.056 nan 4.420 nan 0.000 0.262 95 P C 1.031 178.310 177.300 -0.035 0.000 1.182 95 P CA 0.952 64.020 63.100 -0.053 0.000 0.761 95 P CB 0.655 32.325 31.700 -0.048 0.000 0.795 96 G N 2.535 111.302 108.800 -0.055 0.000 2.195 96 G HA2 -0.238 3.722 3.960 -0.000 0.000 0.246 96 G HA3 -0.238 3.722 3.960 -0.000 0.000 0.246 96 G C 0.954 175.840 174.900 -0.023 0.000 0.984 96 G CA 0.205 45.282 45.100 -0.039 0.000 0.633 96 G HN 0.513 nan 8.290 nan 0.000 0.525 97 K N -0.807 119.583 120.400 -0.016 0.000 2.665 97 K HA 0.221 4.541 4.320 -0.000 0.000 0.197 97 K C 0.621 177.236 176.600 0.024 0.000 1.463 97 K CA 0.647 56.940 56.287 0.009 0.000 1.107 97 K CB 0.908 33.423 32.500 0.025 0.000 1.584 97 K HN 0.368 nan 8.250 nan 0.000 0.558 98 K N 0.743 121.155 120.400 0.019 0.000 2.578 98 K HA 0.497 4.817 4.320 -0.000 0.000 0.250 98 K C -0.061 176.536 176.600 -0.005 0.000 0.955 98 K CA -0.062 56.250 56.287 0.042 0.000 0.825 98 K CB 1.869 34.413 32.500 0.073 0.000 1.151 98 K HN -0.028 nan 8.250 nan 0.000 0.432 99 A N 4.100 126.926 122.820 0.010 0.000 1.911 99 A HA 0.072 4.391 4.320 -0.000 0.000 0.212 99 A C 0.620 178.168 177.584 -0.060 0.000 1.189 99 A CA 0.411 52.417 52.037 -0.052 0.000 0.639 99 A CB 0.042 19.037 19.000 -0.008 0.000 0.839 99 A HN 0.455 nan 8.150 nan 0.000 0.449 100 V N 1.619 121.492 119.914 -0.069 0.000 2.843 100 V HA 0.337 4.457 4.120 -0.000 0.000 0.305 100 V C -0.143 175.828 176.094 -0.205 0.000 1.065 100 V CA 0.168 62.309 62.300 -0.265 0.000 1.116 100 V CB 0.916 32.475 31.823 -0.440 0.000 0.968 100 V HN 0.722 nan 8.190 nan 0.000 0.487 101 E N 4.540 124.583 120.200 -0.262 0.000 2.408 101 E HA 0.804 5.154 4.350 -0.000 0.000 0.275 101 E C -1.304 175.107 176.600 -0.314 0.000 0.935 101 E CA -0.760 55.506 56.400 -0.223 0.000 0.775 101 E CB 2.308 31.945 29.700 -0.104 0.000 1.277 101 E HN 0.769 nan 8.360 nan 0.000 0.455 102 S N 0.599 116.051 115.700 -0.414 0.000 2.611 102 S HA 0.653 5.123 4.470 -0.000 0.000 0.268 102 S C -1.617 172.719 174.600 -0.441 0.000 1.156 102 S CA -1.014 56.991 58.200 -0.325 0.000 0.817 102 S CB 1.248 64.257 63.200 -0.319 0.000 1.122 102 S HN 0.591 nan 8.310 nan 0.000 0.466 103 F N 1.161 120.990 119.950 -0.201 0.000 2.536 103 F HA 0.708 5.235 4.527 0.000 0.000 0.322 103 F C -0.546 175.294 175.800 0.067 0.000 1.144 103 F CA -0.811 57.185 58.000 -0.006 0.000 0.924 103 F CB 1.461 40.660 39.000 0.332 0.000 1.181 103 F HN 1.072 nan 8.300 nan 0.000 0.438 104 C N 7.984 126.996 119.300 -0.481 0.000 2.382 104 C HA 0.871 5.330 4.460 -0.000 0.000 0.327 104 C C -1.284 173.386 174.990 -0.534 0.000 1.250 104 C CA -0.356 58.432 59.018 -0.382 0.000 1.707 104 C CB -0.177 27.436 27.740 -0.212 0.000 2.272 104 C HN 0.834 nan 8.230 nan 0.000 0.506 105 Y N 3.942 123.994 120.300 -0.414 0.000 2.581 105 Y HA 0.821 5.370 4.550 -0.001 0.000 0.345 105 Y C -1.060 174.795 175.900 -0.075 0.000 1.036 105 Y CA -1.524 56.355 58.100 -0.369 0.000 1.042 105 Y CB 0.410 38.598 38.460 -0.453 0.000 1.289 105 Y HN 0.603 nan 8.280 nan 0.000 0.471 106 L N 1.040 122.271 121.223 0.014 0.000 2.491 106 L HA 0.445 4.785 4.340 -0.000 0.000 0.264 106 L C 0.111 176.755 176.870 -0.376 0.000 1.053 106 L CA -1.546 53.269 54.840 -0.041 0.000 0.858 106 L CB 0.657 42.746 42.059 0.049 0.000 1.519 106 L HN 0.726 nan 8.230 nan 0.000 0.508 107 N N 1.333 119.609 118.700 -0.706 0.000 2.315 107 N HA -0.043 4.696 4.740 -0.000 0.000 0.270 107 N C -1.963 173.080 175.510 -0.778 0.000 1.329 107 N CA -0.759 51.591 53.050 -1.168 0.000 0.860 107 N CB 1.017 38.655 38.487 -1.415 0.000 1.095 107 N HN 0.239 nan 8.380 nan 0.000 0.487 108 P HA -0.048 nan 4.420 nan 0.000 0.223 108 P C 0.431 177.731 177.300 -0.000 0.000 1.144 108 P CA 0.878 63.873 63.100 -0.174 0.000 0.783 108 P CB 0.280 31.920 31.700 -0.099 0.000 0.771 109 N N -1.325 117.373 118.700 -0.005 0.000 2.521 109 N HA -0.018 4.722 4.740 -0.000 0.000 0.188 109 N C -0.080 175.596 175.510 0.276 0.000 1.146 109 N CA 0.500 53.640 53.050 0.150 0.000 0.893 109 N CB -0.308 38.297 38.487 0.196 0.000 0.975 109 N HN 0.112 nan 8.380 nan 0.000 0.451 110 F N 1.948 121.895 119.950 -0.004 0.000 2.619 110 F HA 0.148 4.675 4.527 0.001 0.000 0.350 110 F C 1.277 177.096 175.800 0.032 0.000 1.259 110 F CA -1.078 56.867 58.000 -0.092 0.000 1.204 110 F CB -1.121 37.803 39.000 -0.128 0.000 1.556 110 F HN -0.220 nan 8.300 nan 0.000 0.650 111 T N -0.383 114.339 114.554 0.280 0.000 2.912 111 T HA 0.375 4.725 4.350 -0.000 0.000 0.280 111 T C -1.841 172.955 174.700 0.161 0.000 0.989 111 T CA -2.154 60.063 62.100 0.195 0.000 0.995 111 T CB 1.949 70.917 68.868 0.167 0.000 1.077 111 T HN 0.023 nan 8.240 nan 0.000 0.531 112 P HA -0.063 nan 4.420 nan 0.000 0.219 112 P C 0.858 178.203 177.300 0.075 0.000 1.146 112 P CA 0.981 64.129 63.100 0.080 0.000 0.808 112 P CB -0.067 31.671 31.700 0.064 0.000 0.779 113 D N -3.421 117.029 120.400 0.084 0.000 2.339 113 D HA -0.093 4.547 4.640 -0.000 0.000 0.217 113 D C 0.642 176.985 176.300 0.072 0.000 1.050 113 D CA -0.014 54.021 54.000 0.058 0.000 0.856 113 D CB -1.261 39.562 40.800 0.040 0.000 0.922 113 D HN 0.207 nan 8.370 nan 0.000 0.518 114 H N 1.523 120.609 119.070 0.026 0.000 2.848 114 H HA 0.060 4.616 4.556 -0.000 0.000 0.341 114 H C -1.598 173.702 175.328 -0.046 0.000 1.060 114 H CA -1.021 55.041 56.048 0.022 0.000 1.444 114 H CB 1.660 31.470 29.762 0.079 0.000 1.446 114 H HN -0.162 nan 8.280 nan 0.000 0.583 115 P HA -0.106 nan 4.420 nan 0.000 0.218 115 P C 1.386 178.661 177.300 -0.040 0.000 1.149 115 P CA 1.039 64.079 63.100 -0.101 0.000 0.817 115 P CB 0.369 31.969 31.700 -0.168 0.000 0.785 116 R N -0.896 119.658 120.500 0.091 0.000 2.153 116 R HA 0.059 4.399 4.340 -0.000 0.000 0.218 116 R C 2.076 178.180 176.300 -0.328 0.000 1.072 116 R CA 0.787 56.700 56.100 -0.312 0.000 0.990 116 R CB -1.079 28.714 30.300 -0.845 0.000 0.889 116 R HN 0.260 nan 8.270 nan 0.000 0.452 117 I N 1.301 121.776 120.570 -0.158 0.000 2.202 117 I HA -0.205 3.965 4.170 -0.000 0.000 0.242 117 I C 2.303 178.377 176.117 -0.072 0.000 1.091 117 I CA 1.166 62.395 61.300 -0.119 0.000 1.368 117 I CB -0.966 37.013 38.000 -0.036 0.000 1.058 117 I HN 0.114 nan 8.210 nan 0.000 0.410 118 Q N 0.731 120.507 119.800 -0.041 0.000 2.096 118 Q HA -0.125 4.215 4.340 -0.000 0.000 0.204 118 Q C 2.260 178.223 176.000 -0.062 0.000 0.982 118 Q CA 1.851 57.631 55.803 -0.038 0.000 0.850 118 Q CB -0.372 28.349 28.738 -0.028 0.000 0.901 118 Q HN 0.543 nan 8.270 nan 0.000 0.422 119 A N 0.612 123.375 122.820 -0.095 0.000 2.167 119 A HA -0.058 4.262 4.320 -0.000 0.000 0.214 119 A C 0.496 178.011 177.584 -0.115 0.000 1.151 119 A CA 0.399 52.372 52.037 -0.106 0.000 0.735 119 A CB -0.103 18.817 19.000 -0.133 0.000 0.802 119 A HN 0.395 nan 8.150 nan 0.000 0.467 120 K N 0.132 120.457 120.400 -0.125 0.000 3.125 120 K HA -0.118 4.202 4.320 -0.000 0.000 0.268 120 K C -0.629 175.887 176.600 -0.140 0.000 1.078 120 K CA 0.782 57.005 56.287 -0.107 0.000 0.775 120 K CB -2.598 29.866 32.500 -0.061 0.000 1.253 120 K HN 0.485 nan 8.250 nan 0.000 0.486 121 T N 2.210 116.614 114.554 -0.249 0.000 2.888 121 T HA 0.166 4.516 4.350 -0.000 0.000 0.301 121 T C -2.107 172.501 174.700 -0.153 0.000 1.001 121 T CA -0.916 60.988 62.100 -0.327 0.000 1.147 121 T CB 0.656 69.099 68.868 -0.709 0.000 0.931 121 T HN -0.006 nan 8.240 nan 0.000 0.541 122 P HA 0.012 nan 4.420 nan 0.000 0.265 122 P C 1.000 178.363 177.300 0.105 0.000 1.187 122 P CA 0.825 63.948 63.100 0.038 0.000 0.766 122 P CB 0.232 32.002 31.700 0.118 0.000 0.820 123 T N -1.595 112.992 114.554 0.056 0.000 7.013 123 T HA -0.262 4.088 4.350 -0.000 0.000 0.288 123 T C 0.090 174.707 174.700 -0.138 0.000 2.146 123 T CA 1.011 63.106 62.100 -0.007 0.000 3.498 123 T CB -2.885 66.003 68.868 0.032 0.000 1.517 123 T HN 0.585 nan 8.240 nan 0.000 1.113 124 H N 2.143 121.124 119.070 -0.148 0.000 2.517 124 H HA 0.825 5.381 4.556 -0.000 0.000 0.317 124 H C 0.317 175.530 175.328 -0.191 0.000 1.080 124 H CA -0.253 55.595 56.048 -0.334 0.000 1.301 124 H CB 1.049 30.391 29.762 -0.699 0.000 1.425 124 H HN 0.623 nan 8.280 nan 0.000 0.471 125 E N 1.267 121.495 120.200 0.047 0.000 2.413 125 E HA 0.372 4.721 4.350 -0.000 0.000 0.277 125 E C -1.027 175.655 176.600 0.136 0.000 0.958 125 E CA -1.066 55.372 56.400 0.063 0.000 0.779 125 E CB 2.731 32.464 29.700 0.055 0.000 1.278 125 E HN 0.194 nan 8.360 nan 0.000 0.456 126 V N 2.669 122.637 119.914 0.091 0.000 2.461 126 V HA 0.117 4.236 4.120 -0.000 0.000 0.275 126 V C 0.205 176.338 176.094 0.066 0.000 1.047 126 V CA -0.819 61.550 62.300 0.116 0.000 0.955 126 V CB 0.580 32.462 31.823 0.099 0.000 0.988 126 V HN 0.563 nan 8.190 nan 0.000 0.471 127 N N 2.686 121.425 118.700 0.063 0.000 2.395 127 N HA 0.178 4.917 4.740 -0.000 0.000 0.246 127 N C -0.225 175.190 175.510 -0.159 0.000 1.246 127 N CA -0.034 52.950 53.050 -0.110 0.000 0.879 127 N CB 1.302 39.713 38.487 -0.126 0.000 1.098 127 N HN 0.655 nan 8.380 nan 0.000 0.444 128 V N -1.194 118.524 119.914 -0.327 0.000 2.581 128 V HA 0.760 4.880 4.120 -0.000 0.000 0.303 128 V C -0.935 174.970 176.094 -0.315 0.000 1.041 128 V CA -0.907 61.294 62.300 -0.165 0.000 0.907 128 V CB 1.052 32.860 31.823 -0.024 0.000 0.994 128 V HN 0.573 nan 8.190 nan 0.000 0.442 129 W N 2.861 124.297 121.300 0.227 0.000 2.936 129 W HA 0.744 5.405 4.660 0.001 0.000 0.338 129 W C -2.242 174.364 176.519 0.145 0.000 1.121 129 W CA -1.622 55.848 57.345 0.209 0.000 1.209 129 W CB 1.796 31.329 29.460 0.122 0.000 1.420 129 W HN 0.509 nan 8.180 nan 0.000 0.516 130 P HA 0.100 nan 4.420 nan 0.000 0.275 130 P C -0.509 176.946 177.300 0.257 0.000 1.266 130 P CA -0.199 63.026 63.100 0.208 0.000 0.793 130 P CB 0.749 32.452 31.700 0.004 0.000 1.074 131 D N 0.269 120.809 120.400 0.232 0.000 2.458 131 D HA -0.026 4.613 4.640 -0.000 0.000 0.243 131 D C 1.240 177.667 176.300 0.211 0.000 1.146 131 D CA 0.303 54.422 54.000 0.198 0.000 0.877 131 D CB 0.456 41.350 40.800 0.158 0.000 1.176 131 D HN 0.413 nan 8.370 nan 0.000 0.461 132 E N 1.222 121.513 120.200 0.152 0.000 2.110 132 E HA -0.197 4.153 4.350 -0.000 0.000 0.193 132 E C 1.606 178.268 176.600 0.104 0.000 0.988 132 E CA 1.889 58.366 56.400 0.128 0.000 0.804 132 E CB -0.042 29.701 29.700 0.071 0.000 0.745 132 E HN 0.572 nan 8.360 nan 0.000 0.458 133 T N -1.878 112.723 114.554 0.078 0.000 2.915 133 T HA -0.052 4.298 4.350 -0.000 0.000 0.269 133 T C 1.694 176.402 174.700 0.013 0.000 1.071 133 T CA 1.071 63.196 62.100 0.041 0.000 1.132 133 T CB -0.147 68.740 68.868 0.031 0.000 0.878 133 T HN 0.106 nan 8.240 nan 0.000 0.479 134 K N 0.152 120.570 120.400 0.029 0.000 2.243 134 K HA 0.051 4.371 4.320 -0.000 0.000 0.201 134 K C 0.494 176.894 176.600 -0.334 0.000 1.051 134 K CA 0.644 56.866 56.287 -0.108 0.000 0.970 134 K CB 0.170 32.656 32.500 -0.022 0.000 0.755 134 K HN 0.537 nan 8.250 nan 0.000 0.465 135 H N 0.655 119.759 119.070 0.056 0.000 2.379 135 H HA 0.213 4.768 4.556 -0.001 0.000 0.229 135 H C -2.644 172.751 175.328 0.113 0.000 1.423 135 H CA -2.062 54.034 56.048 0.079 0.000 1.375 135 H CB 0.790 30.612 29.762 0.100 0.000 1.592 135 H HN -0.000 nan 8.280 nan 0.000 0.507 136 P HA 0.013 nan 4.420 nan 0.000 0.264 136 P C 1.283 178.652 177.300 0.115 0.000 1.193 136 P CA 1.139 64.296 63.100 0.096 0.000 0.763 136 P CB 0.798 32.524 31.700 0.043 0.000 0.810 137 G N 2.795 111.649 108.800 0.090 0.000 2.234 137 G HA2 -0.398 3.562 3.960 -0.000 0.000 0.260 137 G HA3 -0.398 3.562 3.960 -0.000 0.000 0.260 137 G C 0.723 175.687 174.900 0.107 0.000 0.987 137 G CA 0.330 45.475 45.100 0.075 0.000 0.625 137 G HN 0.494 nan 8.290 nan 0.000 0.532 138 F N 1.372 121.333 119.950 0.018 0.000 2.075 138 F HA -0.018 4.507 4.527 -0.002 0.000 0.297 138 F C 2.666 178.389 175.800 -0.128 0.000 1.113 138 F CA 2.714 60.717 58.000 0.005 0.000 1.218 138 F CB -0.406 38.602 39.000 0.014 0.000 0.984 138 F HN 0.366 nan 8.300 nan 0.000 0.472 139 Q N 0.155 119.682 119.800 -0.455 0.000 2.061 139 Q HA -0.236 4.104 4.340 -0.000 0.000 0.204 139 Q C 1.864 177.337 176.000 -0.877 0.000 0.984 139 Q CA 2.207 57.344 55.803 -1.110 0.000 0.846 139 Q CB -0.332 27.773 28.738 -1.055 0.000 0.902 139 Q HN 0.415 nan 8.270 nan 0.000 0.421 140 D N -0.119 120.013 120.400 -0.447 0.000 2.117 140 D HA -0.164 4.476 4.640 -0.000 0.000 0.197 140 D C 1.627 177.793 176.300 -0.222 0.000 0.987 140 D CA 1.003 54.835 54.000 -0.281 0.000 0.829 140 D CB -0.424 40.295 40.800 -0.135 0.000 0.961 140 D HN 0.298 nan 8.370 nan 0.000 0.460 141 F N 1.916 121.710 119.950 -0.259 0.000 2.069 141 F HA -0.174 4.353 4.527 -0.001 0.000 0.298 141 F C 2.250 177.934 175.800 -0.193 0.000 1.113 141 F CA 1.814 59.712 58.000 -0.170 0.000 1.214 141 F CB -0.318 38.609 39.000 -0.122 0.000 0.978 141 F HN -0.061 nan 8.300 nan 0.000 0.474 142 A N 0.031 122.533 122.820 -0.531 0.000 1.933 142 A HA -0.183 4.137 4.320 -0.000 0.000 0.218 142 A C 2.117 179.531 177.584 -0.283 0.000 1.175 142 A CA 1.829 53.572 52.037 -0.490 0.000 0.628 142 A CB -0.887 17.588 19.000 -0.874 0.000 0.814 142 A HN 0.594 nan 8.150 nan 0.000 0.444 143 E N -1.056 118.904 120.200 -0.400 0.000 2.072 143 E HA -0.241 4.109 4.350 -0.000 0.000 0.191 143 E C 2.231 178.747 176.600 -0.141 0.000 0.985 143 E CA 1.362 57.625 56.400 -0.228 0.000 0.801 143 E CB -0.128 29.426 29.700 -0.243 0.000 0.750 143 E HN 0.676 nan 8.360 nan 0.000 0.452 144 Q N 0.193 119.904 119.800 -0.148 0.000 2.167 144 Q HA -0.203 4.136 4.340 -0.000 0.000 0.202 144 Q C 1.792 177.715 176.000 -0.128 0.000 0.970 144 Q CA 1.261 57.035 55.803 -0.048 0.000 0.855 144 Q CB -0.368 28.312 28.738 -0.097 0.000 0.911 144 Q HN 0.390 nan 8.270 nan 0.000 0.438 145 Y N -0.426 119.620 120.300 -0.422 0.000 2.224 145 Y HA -0.267 4.283 4.550 -0.001 0.000 0.289 145 Y C 1.870 177.628 175.900 -0.237 0.000 1.146 145 Y CA 1.823 59.700 58.100 -0.371 0.000 1.182 145 Y CB -0.694 37.472 38.460 -0.489 0.000 0.983 145 Y HN 0.299 nan 8.280 nan 0.000 0.524 146 Y N -0.746 119.272 120.300 -0.470 0.000 2.114 146 Y HA -0.337 4.212 4.550 -0.001 0.000 0.282 146 Y C 1.857 177.310 175.900 -0.745 0.000 1.165 146 Y CA 2.283 59.968 58.100 -0.692 0.000 1.148 146 Y CB -0.885 37.193 38.460 -0.636 0.000 0.972 146 Y HN 0.225 nan 8.280 nan 0.000 0.504 147 W N 0.133 121.420 121.300 -0.021 0.000 2.436 147 W HA -0.108 4.550 4.660 -0.002 0.000 0.284 147 W C 2.077 178.525 176.519 -0.118 0.000 1.225 147 W CA 0.505 57.817 57.345 -0.054 0.000 1.271 147 W CB -0.231 29.187 29.460 -0.069 0.000 1.114 147 W HN 0.019 nan 8.180 nan 0.000 0.559 148 D N 0.025 120.396 120.400 -0.049 0.000 2.097 148 D HA -0.180 4.460 4.640 -0.000 0.000 0.195 148 D C 2.250 178.393 176.300 -0.263 0.000 0.989 148 D CA 1.330 55.273 54.000 -0.096 0.000 0.827 148 D CB -0.874 39.876 40.800 -0.084 0.000 0.966 148 D HN 0.016 nan 8.370 nan 0.000 0.456 149 V N 0.171 119.667 119.914 -0.696 0.000 2.667 149 V HA -0.138 3.982 4.120 -0.000 0.000 0.252 149 V C 1.928 177.604 176.094 -0.696 0.000 1.065 149 V CA 0.869 62.635 62.300 -0.890 0.000 1.083 149 V CB -0.429 30.533 31.823 -1.436 0.000 0.692 149 V HN 0.056 nan 8.190 nan 0.000 0.468 150 F N 1.819 121.368 119.950 -0.669 0.000 2.095 150 F HA -0.054 4.472 4.527 -0.001 0.000 0.298 150 F C 2.162 178.053 175.800 0.152 0.000 1.104 150 F CA 2.203 60.157 58.000 -0.077 0.000 1.232 150 F CB -0.910 38.129 39.000 0.065 0.000 0.987 150 F HN 0.209 nan 8.300 nan 0.000 0.475 151 G N 0.424 109.417 108.800 0.322 0.000 2.418 151 G HA2 -0.295 3.665 3.960 -0.000 0.000 0.217 151 G HA3 -0.295 3.665 3.960 -0.000 0.000 0.217 151 G C 1.576 176.620 174.900 0.240 0.000 1.158 151 G CA 0.966 46.251 45.100 0.307 0.000 0.771 151 G HN 0.454 nan 8.290 nan 0.000 0.545 152 L N 1.167 122.487 121.223 0.162 0.000 2.042 152 L HA -0.013 4.327 4.340 -0.000 0.000 0.210 152 L C 2.815 179.670 176.870 -0.025 0.000 1.076 152 L CA 2.547 57.476 54.840 0.147 0.000 0.749 152 L CB -0.729 41.317 42.059 -0.022 0.000 0.893 152 L HN 0.156 nan 8.230 nan 0.000 0.432 153 S N -0.731 114.933 115.700 -0.061 0.000 2.382 153 S HA -0.150 4.320 4.470 -0.000 0.000 0.228 153 S C 1.964 176.483 174.600 -0.135 0.000 1.027 153 S CA 1.319 59.458 58.200 -0.101 0.000 0.991 153 S CB -0.350 62.823 63.200 -0.045 0.000 0.823 153 S HN 0.596 nan 8.310 nan 0.000 0.469 154 S N 1.802 117.482 115.700 -0.033 0.000 2.368 154 S HA -0.075 4.394 4.470 -0.000 0.000 0.225 154 S C 2.275 176.859 174.600 -0.026 0.000 1.030 154 S CA 1.034 59.249 58.200 0.025 0.000 0.999 154 S CB -0.521 62.734 63.200 0.092 0.000 0.844 154 S HN 0.620 nan 8.310 nan 0.000 0.459 155 A N 1.531 124.266 122.820 -0.142 0.000 1.877 155 A HA -0.000 4.319 4.320 -0.000 0.000 0.216 155 A C 2.131 179.620 177.584 -0.157 0.000 1.186 155 A CA 1.159 53.006 52.037 -0.315 0.000 0.620 155 A CB -0.790 17.629 19.000 -0.968 0.000 0.822 155 A HN 0.444 nan 8.150 nan 0.000 0.443 156 L N -0.568 120.608 121.223 -0.078 0.000 2.042 156 L HA -0.202 4.138 4.340 -0.000 0.000 0.210 156 L C 2.526 179.522 176.870 0.210 0.000 1.076 156 L CA 1.107 55.993 54.840 0.078 0.000 0.749 156 L CB -0.564 41.580 42.059 0.142 0.000 0.893 156 L HN 0.376 nan 8.230 nan 0.000 0.432 157 L N -0.459 120.842 121.223 0.131 0.000 2.131 157 L HA -0.215 4.125 4.340 -0.000 0.000 0.210 157 L C 2.599 179.666 176.870 0.327 0.000 1.092 157 L CA 1.248 56.223 54.840 0.225 0.000 0.759 157 L CB -0.434 41.668 42.059 0.072 0.000 0.903 157 L HN 0.253 nan 8.230 nan 0.000 0.435 158 K N -0.044 120.465 120.400 0.181 0.000 2.057 158 K HA -0.113 4.206 4.320 -0.000 0.000 0.207 158 K C 2.161 178.849 176.600 0.146 0.000 1.049 158 K CA 1.278 57.655 56.287 0.149 0.000 0.931 158 K CB -0.442 32.090 32.500 0.053 0.000 0.714 158 K HN 0.382 nan 8.250 nan 0.000 0.440 159 G N 0.329 109.186 108.800 0.096 0.000 2.421 159 G HA2 -0.252 3.707 3.960 -0.000 0.000 0.216 159 G HA3 -0.252 3.707 3.960 -0.000 0.000 0.216 159 G C 1.208 176.154 174.900 0.077 0.000 1.171 159 G CA 0.753 45.864 45.100 0.018 0.000 0.775 159 G HN 0.206 nan 8.290 nan 0.000 0.543 160 Y N 1.356 121.773 120.300 0.196 0.000 2.181 160 Y HA 0.007 4.557 4.550 -0.001 0.000 0.288 160 Y C 3.161 179.343 175.900 0.470 0.000 1.146 160 Y CA 0.974 59.273 58.100 0.331 0.000 1.164 160 Y CB -0.383 38.241 38.460 0.275 0.000 0.982 160 Y HN 0.269 nan 8.280 nan 0.000 0.515 161 A N 0.099 123.299 122.820 0.633 0.000 1.865 161 A HA -0.187 4.133 4.320 -0.000 0.000 0.217 161 A C 2.266 179.923 177.584 0.122 0.000 1.191 161 A CA 1.779 54.016 52.037 0.333 0.000 0.623 161 A CB -1.168 17.977 19.000 0.242 0.000 0.826 161 A HN 0.464 nan 8.150 nan 0.000 0.444 162 L N -0.772 120.523 121.223 0.120 0.000 2.079 162 L HA -0.235 4.105 4.340 -0.000 0.000 0.210 162 L C 3.084 179.993 176.870 0.064 0.000 1.081 162 L CA 1.083 55.953 54.840 0.050 0.000 0.752 162 L CB -0.583 41.498 42.059 0.037 0.000 0.896 162 L HN 0.466 nan 8.230 nan 0.000 0.433 163 A N -0.142 122.757 122.820 0.131 0.000 1.978 163 A HA -0.148 4.172 4.320 -0.000 0.000 0.220 163 A C 2.072 179.789 177.584 0.222 0.000 1.170 163 A CA 1.394 53.541 52.037 0.182 0.000 0.636 163 A CB -0.562 18.579 19.000 0.234 0.000 0.810 163 A HN 0.422 nan 8.150 nan 0.000 0.448 164 L N -1.229 120.108 121.223 0.191 0.000 2.612 164 L HA 0.243 4.583 4.340 -0.000 0.000 0.230 164 L C 1.516 178.331 176.870 -0.091 0.000 1.140 164 L CA 0.507 55.395 54.840 0.080 0.000 0.896 164 L CB 0.013 42.163 42.059 0.152 0.000 1.065 164 L HN 0.571 nan 8.230 nan 0.000 0.447 165 G N -0.554 108.191 108.800 -0.091 0.000 2.141 165 G HA2 -0.211 3.749 3.960 -0.000 0.000 0.242 165 G HA3 -0.211 3.749 3.960 -0.000 0.000 0.242 165 G C 0.259 175.010 174.900 -0.248 0.000 0.982 165 G CA -0.137 44.873 45.100 -0.150 0.000 0.662 165 G HN 0.152 nan 8.290 nan 0.000 0.527 166 K N 0.612 120.824 120.400 -0.313 0.000 2.210 166 K HA 0.572 4.891 4.320 -0.000 0.000 0.236 166 K C 0.711 177.205 176.600 -0.175 0.000 1.016 166 K CA -0.483 55.559 56.287 -0.408 0.000 0.913 166 K CB 0.913 32.879 32.500 -0.890 0.000 1.141 166 K HN 0.569 nan 8.250 nan 0.000 0.462 167 E N -0.138 120.003 120.200 -0.099 0.000 2.392 167 E HA -0.017 4.333 4.350 -0.000 0.000 0.259 167 E C 0.674 177.294 176.600 0.033 0.000 1.108 167 E CA 0.066 56.456 56.400 -0.016 0.000 0.916 167 E CB 0.387 30.090 29.700 0.006 0.000 0.989 167 E HN 0.583 nan 8.360 nan 0.000 0.432 168 E N 1.919 122.146 120.200 0.045 0.000 2.338 168 E HA -0.231 4.118 4.350 -0.000 0.000 0.197 168 E C 0.345 177.013 176.600 0.114 0.000 1.007 168 E CA 1.279 57.726 56.400 0.079 0.000 0.849 168 E CB -0.357 29.379 29.700 0.060 0.000 0.774 168 E HN 0.628 nan 8.360 nan 0.000 0.506 169 N N -0.308 118.448 118.700 0.094 0.000 2.276 169 N HA 0.093 4.833 4.740 -0.000 0.000 0.212 169 N C 0.425 175.991 175.510 0.094 0.000 1.127 169 N CA -0.290 52.818 53.050 0.097 0.000 0.834 169 N CB -0.026 38.493 38.487 0.053 0.000 1.014 169 N HN 0.118 nan 8.380 nan 0.000 0.491 170 F N 0.559 120.463 119.950 -0.076 0.000 2.091 170 F HA -0.227 4.300 4.527 -0.001 0.000 0.299 170 F C 1.072 176.795 175.800 -0.129 0.000 1.103 170 F CA 1.760 59.638 58.000 -0.204 0.000 1.228 170 F CB 0.020 38.764 39.000 -0.427 0.000 0.984 170 F HN 0.014 nan 8.300 nan 0.000 0.477 171 F N -0.241 119.854 119.950 0.242 0.000 2.274 171 F HA 0.234 4.760 4.527 -0.000 0.000 0.288 171 F C 2.502 178.397 175.800 0.158 0.000 1.069 171 F CA 0.780 58.888 58.000 0.179 0.000 1.343 171 F CB -1.532 37.578 39.000 0.183 0.000 1.089 171 F HN -0.033 nan 8.300 nan 0.000 0.517 172 A N 1.230 124.243 122.820 0.321 0.000 2.024 172 A HA -0.211 4.109 4.320 -0.000 0.000 0.220 172 A C 2.273 179.977 177.584 0.200 0.000 1.164 172 A CA 1.726 53.920 52.037 0.262 0.000 0.643 172 A CB -0.920 18.203 19.000 0.206 0.000 0.806 172 A HN 0.487 nan 8.150 nan 0.000 0.451 173 R N -1.371 119.166 120.500 0.062 0.000 2.237 173 R HA -0.094 4.246 4.340 -0.000 0.000 0.219 173 R C 0.871 177.075 176.300 -0.161 0.000 1.080 173 R CA 1.514 57.563 56.100 -0.086 0.000 0.995 173 R CB -0.589 29.582 30.300 -0.215 0.000 0.875 173 R HN 0.637 nan 8.270 nan 0.000 0.462 174 H N -0.677 118.473 119.070 0.134 0.000 2.551 174 H HA 0.100 4.656 4.556 -0.000 0.000 0.271 174 H C -0.647 174.817 175.328 0.227 0.000 0.984 174 H CA -0.101 56.032 56.048 0.142 0.000 1.164 174 H CB 0.262 30.083 29.762 0.098 0.000 1.437 174 H HN 0.086 nan 8.280 nan 0.000 0.550 175 F N 2.880 122.925 119.950 0.159 0.000 2.307 175 F HA 0.328 4.855 4.527 -0.001 0.000 0.369 175 F C -0.585 175.414 175.800 0.332 0.000 1.076 175 F CA -0.962 57.128 58.000 0.150 0.000 1.149 175 F CB 0.250 39.246 39.000 -0.007 0.000 1.410 175 F HN -0.323 nan 8.300 nan 0.000 0.481 176 K N 6.372 126.895 120.400 0.205 0.000 2.371 176 K HA 0.391 4.711 4.320 -0.000 0.000 0.251 176 K C -2.224 174.445 176.600 0.114 0.000 0.934 176 K CA -2.019 54.391 56.287 0.204 0.000 0.798 176 K CB 1.966 34.560 32.500 0.157 0.000 1.204 176 K HN 0.125 nan 8.250 nan 0.000 0.427 177 P HA -0.139 nan 4.420 nan 0.000 0.218 177 P C 0.268 177.592 177.300 0.040 0.000 1.148 177 P CA 1.264 64.231 63.100 -0.221 0.000 0.822 177 P CB 0.405 31.757 31.700 -0.579 0.000 0.784 178 D N -1.063 119.382 120.400 0.075 0.000 2.317 178 D HA -0.083 4.557 4.640 -0.000 0.000 0.211 178 D C 0.727 177.270 176.300 0.404 0.000 0.966 178 D CA 1.154 55.274 54.000 0.200 0.000 0.876 178 D CB -0.198 40.683 40.800 0.135 0.000 0.927 178 D HN 0.389 nan 8.370 nan 0.000 0.519 179 D N -2.329 118.283 120.400 0.353 0.000 2.497 179 D HA -0.022 4.618 4.640 -0.000 0.000 0.256 179 D C 0.424 176.989 176.300 0.441 0.000 1.273 179 D CA -0.244 54.060 54.000 0.507 0.000 0.812 179 D CB -0.572 40.487 40.800 0.432 0.000 1.190 179 D HN -0.197 nan 8.370 nan 0.000 0.524 180 T N 0.696 115.419 114.554 0.283 0.000 2.940 180 T HA 0.125 4.475 4.350 -0.000 0.000 0.309 180 T C 1.028 175.871 174.700 0.239 0.000 1.056 180 T CA -0.106 62.150 62.100 0.260 0.000 1.137 180 T CB 0.386 69.408 68.868 0.257 0.000 0.976 180 T HN 0.176 nan 8.240 nan 0.000 0.547 181 L N 3.712 125.068 121.223 0.221 0.000 2.612 181 L HA 0.307 4.647 4.340 -0.000 0.000 0.230 181 L C 1.612 178.547 176.870 0.108 0.000 1.140 181 L CA -0.455 54.497 54.840 0.187 0.000 0.896 181 L CB -0.729 41.425 42.059 0.157 0.000 1.065 181 L HN 0.715 nan 8.230 nan 0.000 0.447 182 A N 0.400 123.274 122.820 0.090 0.000 2.483 182 A HA 0.361 4.681 4.320 -0.000 0.000 0.238 182 A C 0.536 178.113 177.584 -0.012 0.000 1.070 182 A CA 0.186 52.159 52.037 -0.107 0.000 0.770 182 A CB 0.189 18.994 19.000 -0.325 0.000 1.008 182 A HN 0.342 nan 8.150 nan 0.000 0.497 183 S N 0.349 115.972 115.700 -0.127 0.000 2.568 183 S HA 0.685 5.155 4.470 -0.000 0.000 0.293 183 S C -0.792 173.793 174.600 -0.024 0.000 1.089 183 S CA -0.741 57.466 58.200 0.012 0.000 0.945 183 S CB 1.515 64.757 63.200 0.070 0.000 1.077 183 S HN 0.804 nan 8.310 nan 0.000 0.485 184 V N 2.086 121.921 119.914 -0.133 0.000 2.435 184 V HA 0.594 4.713 4.120 -0.000 0.000 0.290 184 V C -0.610 175.370 176.094 -0.189 0.000 1.030 184 V CA -0.572 61.612 62.300 -0.192 0.000 0.881 184 V CB 1.482 32.976 31.823 -0.550 0.000 0.983 184 V HN 0.837 nan 8.190 nan 0.000 0.445 185 V N 6.156 126.052 119.914 -0.030 0.000 2.487 185 V HA 0.455 4.575 4.120 -0.000 0.000 0.298 185 V C -0.314 175.852 176.094 0.120 0.000 1.028 185 V CA -0.547 61.756 62.300 0.005 0.000 0.860 185 V CB 1.804 33.625 31.823 -0.004 0.000 0.991 185 V HN 0.644 nan 8.190 nan 0.000 0.427 186 L N 6.241 127.607 121.223 0.239 0.000 2.287 186 L HA 0.545 4.885 4.340 -0.000 0.000 0.280 186 L C -0.498 176.607 176.870 0.390 0.000 1.055 186 L CA -0.067 54.992 54.840 0.366 0.000 0.863 186 L CB 0.521 42.860 42.059 0.466 0.000 1.245 186 L HN 0.502 nan 8.230 nan 0.000 0.432 187 I N 3.212 123.928 120.570 0.244 0.000 2.353 187 I HA 0.357 4.527 4.170 -0.000 0.000 0.293 187 I C 0.358 176.472 176.117 -0.006 0.000 0.992 187 I CA -0.402 60.918 61.300 0.034 0.000 1.268 187 I CB 1.479 39.446 38.000 -0.056 0.000 1.387 187 I HN 0.547 nan 8.210 nan 0.000 0.478 188 R N 6.001 126.294 120.500 -0.344 0.000 2.255 188 R HA 0.362 4.702 4.340 -0.000 0.000 0.326 188 R C -1.749 174.387 176.300 -0.274 0.000 0.986 188 R CA -0.502 55.349 56.100 -0.415 0.000 0.847 188 R CB 0.726 30.569 30.300 -0.762 0.000 1.111 188 R HN 0.468 nan 8.270 nan 0.000 0.452 189 Y N 6.410 126.685 120.300 -0.041 0.000 2.369 189 Y HA 0.336 4.886 4.550 -0.001 0.000 0.337 189 Y C -1.850 174.082 175.900 0.053 0.000 0.961 189 Y CA -2.137 55.981 58.100 0.029 0.000 1.186 189 Y CB 1.578 40.071 38.460 0.056 0.000 1.139 189 Y HN 0.517 nan 8.280 nan 0.000 0.494 190 P HA 0.072 nan 4.420 nan 0.000 0.282 190 P C -1.252 176.195 177.300 0.246 0.000 1.259 190 P CA -0.498 62.692 63.100 0.151 0.000 0.826 190 P CB 1.427 33.145 31.700 0.031 0.000 1.064 191 Y N 2.150 122.514 120.300 0.107 0.000 2.335 191 Y HA 0.462 5.012 4.550 0.000 0.000 0.331 191 Y C -0.857 175.104 175.900 0.102 0.000 1.094 191 Y CA 0.112 58.289 58.100 0.129 0.000 1.253 191 Y CB 0.243 38.746 38.460 0.072 0.000 1.203 191 Y HN 0.163 nan 8.280 nan 0.000 0.508 192 L N 6.044 126.964 121.223 -0.505 0.000 2.431 192 L HA 0.379 4.719 4.340 -0.000 0.000 0.266 192 L C -1.523 175.045 176.870 -0.504 0.000 0.978 192 L CA -0.911 53.658 54.840 -0.450 0.000 0.822 192 L CB 2.165 43.966 42.059 -0.430 0.000 1.310 192 L HN 0.552 nan 8.230 nan 0.000 0.409 193 D N 3.653 123.853 120.400 -0.334 0.000 2.402 193 D HA 0.434 5.074 4.640 -0.000 0.000 0.252 193 D C -2.264 174.010 176.300 -0.045 0.000 1.294 193 D CA -0.901 53.013 54.000 -0.143 0.000 0.948 193 D CB 1.532 42.300 40.800 -0.055 0.000 1.202 193 D HN 0.255 nan 8.370 nan 0.000 0.561 194 P HA 0.256 nan 4.420 nan 0.000 0.277 194 P C -1.008 176.305 177.300 0.021 0.000 1.240 194 P CA -0.467 62.643 63.100 0.016 0.000 0.798 194 P CB 0.630 32.343 31.700 0.023 0.000 0.979 195 Y N 3.272 123.566 120.300 -0.010 0.000 2.336 195 Y HA 0.245 4.795 4.550 -0.001 0.000 0.335 195 Y C -1.809 174.079 175.900 -0.020 0.000 1.046 195 Y CA -2.068 56.048 58.100 0.027 0.000 1.198 195 Y CB 0.584 39.163 38.460 0.199 0.000 1.182 195 Y HN 0.281 nan 8.280 nan 0.000 0.502 196 P HA 0.037 nan 4.420 nan 0.000 0.276 196 P C -0.027 177.315 177.300 0.070 0.000 1.235 196 P CA -0.011 63.102 63.100 0.021 0.000 0.772 196 P CB 1.311 32.984 31.700 -0.046 0.000 0.871 197 E N 2.709 122.907 120.200 -0.004 0.000 2.204 197 E HA -0.141 4.209 4.350 -0.000 0.000 0.195 197 E C 1.854 178.426 176.600 -0.046 0.000 0.990 197 E CA 1.336 57.694 56.400 -0.070 0.000 0.821 197 E CB -0.455 29.197 29.700 -0.080 0.000 0.750 197 E HN 0.599 nan 8.360 nan 0.000 0.477 198 A N 0.878 123.690 122.820 -0.013 0.000 2.121 198 A HA 0.020 4.340 4.320 -0.000 0.000 0.218 198 A C 2.152 179.751 177.584 0.026 0.000 1.154 198 A CA 1.379 53.416 52.037 -0.001 0.000 0.679 198 A CB -0.156 18.846 19.000 0.004 0.000 0.795 198 A HN 0.200 nan 8.150 nan 0.000 0.458 199 A N -0.842 122.013 122.820 0.060 0.000 2.275 199 A HA 0.471 4.791 4.320 -0.000 0.000 0.212 199 A C 0.579 178.252 177.584 0.148 0.000 1.201 199 A CA -0.035 52.085 52.037 0.139 0.000 0.843 199 A CB -0.179 18.935 19.000 0.190 0.000 0.873 199 A HN 0.398 nan 8.150 nan 0.000 0.492 200 I N 0.748 121.311 120.570 -0.011 0.000 2.362 200 I HA 0.267 4.437 4.170 -0.000 0.000 0.289 200 I C -0.468 175.593 176.117 -0.093 0.000 0.994 200 I CA -0.583 60.618 61.300 -0.166 0.000 1.158 200 I CB 1.782 39.457 38.000 -0.542 0.000 1.315 200 I HN 0.028 nan 8.210 nan 0.000 0.451 201 K N 3.662 124.043 120.400 -0.030 0.000 2.095 201 K HA 0.615 4.935 4.320 -0.000 0.000 0.252 201 K C -0.564 176.015 176.600 -0.035 0.000 0.977 201 K CA -0.558 55.718 56.287 -0.019 0.000 0.900 201 K CB 1.406 33.910 32.500 0.008 0.000 1.060 201 K HN 0.425 nan 8.250 nan 0.000 0.449 202 T N 1.111 115.647 114.554 -0.031 0.000 2.809 202 T HA 0.494 4.844 4.350 -0.000 0.000 0.284 202 T C -0.496 174.196 174.700 -0.012 0.000 0.992 202 T CA -0.801 61.282 62.100 -0.029 0.000 0.957 202 T CB 1.523 70.369 68.868 -0.036 0.000 0.942 202 T HN 0.661 nan 8.240 nan 0.000 0.439 203 A N 2.146 124.957 122.820 -0.016 0.000 2.296 203 A HA 0.718 5.038 4.320 -0.000 0.000 0.264 203 A C 1.761 179.341 177.584 -0.007 0.000 1.097 203 A CA -0.001 52.028 52.037 -0.014 0.000 0.811 203 A CB -0.208 18.749 19.000 -0.073 0.000 1.072 203 A HN 1.030 nan 8.150 nan 0.000 0.495 204 A N 0.139 122.964 122.820 0.008 0.000 2.024 204 A HA -0.129 4.190 4.320 -0.000 0.000 0.220 204 A C 1.310 178.895 177.584 0.002 0.000 1.164 204 A CA 2.080 54.123 52.037 0.010 0.000 0.643 204 A CB -0.633 18.379 19.000 0.019 0.000 0.806 204 A HN 0.892 nan 8.150 nan 0.000 0.451 205 D N -2.813 117.582 120.400 -0.008 0.000 2.328 205 D HA 0.312 4.952 4.640 -0.000 0.000 0.221 205 D C 1.114 177.410 176.300 -0.006 0.000 1.072 205 D CA 0.917 54.917 54.000 -0.000 0.000 0.850 205 D CB -0.336 40.471 40.800 0.011 0.000 0.922 205 D HN 0.703 nan 8.370 nan 0.000 0.516 206 G N -0.606 108.187 108.800 -0.012 0.000 2.213 206 G HA2 -0.244 3.716 3.960 -0.000 0.000 0.226 206 G HA3 -0.244 3.716 3.960 -0.000 0.000 0.226 206 G C 0.410 175.305 174.900 -0.009 0.000 0.992 206 G CA 0.114 45.208 45.100 -0.009 0.000 0.632 206 G HN 0.431 nan 8.290 nan 0.000 0.511 207 T N 2.610 117.152 114.554 -0.020 0.000 2.870 207 T HA 0.414 4.764 4.350 -0.000 0.000 0.300 207 T C 0.526 175.227 174.700 0.003 0.000 0.989 207 T CA 0.247 62.340 62.100 -0.011 0.000 1.139 207 T CB 1.066 69.905 68.868 -0.048 0.000 0.920 207 T HN 0.351 nan 8.240 nan 0.000 0.537 208 K N 3.303 123.730 120.400 0.046 0.000 2.322 208 K HA 0.430 4.750 4.320 -0.000 0.000 0.283 208 K C -0.383 176.292 176.600 0.125 0.000 1.042 208 K CA -0.217 56.104 56.287 0.057 0.000 0.958 208 K CB 0.552 33.108 32.500 0.092 0.000 0.984 208 K HN 0.450 nan 8.250 nan 0.000 0.473 209 L N 1.093 122.375 121.223 0.098 0.000 2.354 209 L HA 0.279 4.619 4.340 -0.000 0.000 0.264 209 L C 0.720 177.707 176.870 0.196 0.000 1.008 209 L CA -0.598 54.324 54.840 0.137 0.000 0.819 209 L CB 2.167 44.275 42.059 0.083 0.000 1.339 209 L HN 0.608 nan 8.230 nan 0.000 0.420 210 S N 0.677 116.530 115.700 0.256 0.000 2.483 210 S HA 0.240 4.710 4.470 -0.000 0.000 0.221 210 S C -0.396 174.446 174.600 0.403 0.000 1.030 210 S CA 0.368 58.778 58.200 0.351 0.000 0.925 210 S CB 0.279 63.735 63.200 0.427 0.000 0.795 210 S HN 0.412 nan 8.310 nan 0.000 0.511 211 F N 1.805 121.843 119.950 0.147 0.000 2.588 211 F HA 0.415 4.942 4.527 0.000 0.000 0.314 211 F C -0.495 175.361 175.800 0.094 0.000 1.134 211 F CA -1.071 56.992 58.000 0.104 0.000 0.961 211 F CB 1.182 40.251 39.000 0.114 0.000 1.239 211 F HN -0.218 nan 8.300 nan 0.000 0.448 212 E N 3.773 123.790 120.200 -0.304 0.000 2.397 212 E HA 0.028 4.378 4.350 -0.000 0.000 0.254 212 E C -0.410 176.105 176.600 -0.143 0.000 1.231 212 E CA -0.223 56.041 56.400 -0.226 0.000 0.954 212 E CB 0.505 29.999 29.700 -0.343 0.000 1.024 212 E HN 0.642 nan 8.360 nan 0.000 0.481 213 W N 2.824 124.099 121.300 -0.040 0.000 2.209 213 W HA 0.121 4.781 4.660 -0.001 0.000 0.344 213 W C -0.013 176.536 176.519 0.051 0.000 1.285 213 W CA 0.010 57.383 57.345 0.046 0.000 1.267 213 W CB -0.340 29.187 29.460 0.112 0.000 1.167 213 W HN 0.487 nan 8.180 nan 0.000 0.574 214 H N -0.833 118.264 119.070 0.045 0.000 2.987 214 H HA 0.426 4.982 4.556 -0.001 0.000 0.316 214 H C -1.719 173.620 175.328 0.018 0.000 1.380 214 H CA -0.940 55.040 56.048 -0.113 0.000 1.160 214 H CB 0.905 30.551 29.762 -0.193 0.000 1.865 214 H HN 0.555 nan 8.280 nan 0.000 0.521 215 E N 0.890 121.153 120.200 0.105 0.000 2.191 215 E HA 0.208 4.557 4.350 -0.000 0.000 0.274 215 E C -0.866 175.893 176.600 0.265 0.000 0.948 215 E CA -0.956 55.529 56.400 0.142 0.000 0.802 215 E CB 1.590 31.396 29.700 0.178 0.000 1.137 215 E HN 0.364 nan 8.360 nan 0.000 0.397 216 D N 1.181 121.787 120.400 0.343 0.000 2.372 216 D HA 0.070 4.710 4.640 -0.000 0.000 0.243 216 D C -0.503 175.917 176.300 0.200 0.000 1.121 216 D CA -0.094 54.110 54.000 0.341 0.000 0.898 216 D CB 1.233 42.276 40.800 0.405 0.000 1.202 216 D HN 0.018 nan 8.370 nan 0.000 0.428 217 V N 2.419 122.367 119.914 0.056 0.000 2.322 217 V HA 0.403 4.523 4.120 -0.000 0.000 0.258 217 V C 0.278 176.425 176.094 0.087 0.000 1.074 217 V CA -0.015 62.294 62.300 0.016 0.000 0.909 217 V CB -0.388 31.301 31.823 -0.222 0.000 1.090 217 V HN 0.711 nan 8.190 nan 0.000 0.486 218 S N 3.643 119.534 115.700 0.318 0.000 2.656 218 S HA 0.422 4.891 4.470 -0.000 0.000 0.265 218 S C -0.272 174.474 174.600 0.244 0.000 1.110 218 S CA -0.545 57.837 58.200 0.303 0.000 0.821 218 S CB 1.591 64.939 63.200 0.248 0.000 1.099 218 S HN 0.302 nan 8.310 nan 0.000 0.471 219 L N 1.166 122.461 121.223 0.120 0.000 2.071 219 L HA 0.571 4.911 4.340 -0.000 0.000 0.201 219 L C 0.582 177.326 176.870 -0.209 0.000 1.076 219 L CA 1.719 56.537 54.840 -0.036 0.000 0.755 219 L CB -0.490 41.463 42.059 -0.176 0.000 0.915 219 L HN 0.855 nan 8.230 nan 0.000 0.445 220 I N -4.546 115.869 120.570 -0.258 0.000 3.074 220 I HA 0.516 4.686 4.170 -0.000 0.000 0.310 220 I C -0.974 175.058 176.117 -0.141 0.000 1.153 220 I CA -0.594 60.546 61.300 -0.267 0.000 0.993 220 I CB 2.105 39.858 38.000 -0.411 0.000 1.237 220 I HN -0.230 nan 8.210 nan 0.000 0.443 221 T N 2.886 117.376 114.554 -0.107 0.000 2.824 221 T HA 0.580 4.929 4.350 -0.000 0.000 0.282 221 T C -0.726 173.911 174.700 -0.105 0.000 0.993 221 T CA -0.451 61.605 62.100 -0.074 0.000 0.967 221 T CB 1.917 70.803 68.868 0.030 0.000 0.960 221 T HN 0.433 nan 8.240 nan 0.000 0.441 222 V N 4.658 124.528 119.914 -0.073 0.000 2.325 222 V HA 0.477 4.596 4.120 -0.000 0.000 0.280 222 V C -0.796 175.400 176.094 0.171 0.000 1.016 222 V CA -0.733 61.578 62.300 0.018 0.000 0.818 222 V CB 1.040 32.855 31.823 -0.013 0.000 1.019 222 V HN 0.662 nan 8.190 nan 0.000 0.434 223 L N 5.536 126.896 121.223 0.227 0.000 2.341 223 L HA 0.643 4.982 4.340 -0.000 0.000 0.278 223 L C -1.042 175.961 176.870 0.221 0.000 1.005 223 L CA -0.455 54.504 54.840 0.199 0.000 0.818 223 L CB 1.599 43.691 42.059 0.056 0.000 1.259 223 L HN 0.593 nan 8.230 nan 0.000 0.418 224 Y N 4.344 124.674 120.300 0.049 0.000 2.342 224 Y HA 0.649 5.200 4.550 0.001 0.000 0.334 224 Y C -0.744 175.140 175.900 -0.027 0.000 1.067 224 Y CA -0.131 57.866 58.100 -0.172 0.000 1.128 224 Y CB 1.086 39.377 38.460 -0.282 0.000 1.200 224 Y HN 0.695 nan 8.280 nan 0.000 0.464 225 Q N 3.160 122.412 119.800 -0.913 0.000 2.421 225 Q HA 0.399 4.739 4.340 -0.000 0.000 0.280 225 Q C -0.740 174.737 176.000 -0.873 0.000 1.085 225 Q CA -1.197 54.228 55.803 -0.630 0.000 0.807 225 Q CB 2.379 30.966 28.738 -0.251 0.000 1.405 225 Q HN 0.722 nan 8.270 nan 0.000 0.419 226 S N 0.958 116.406 115.700 -0.420 0.000 2.580 226 S HA -0.039 4.431 4.470 -0.000 0.000 0.261 226 S C 0.404 174.901 174.600 -0.172 0.000 1.366 226 S CA -0.213 57.869 58.200 -0.197 0.000 0.996 226 S CB 0.114 63.285 63.200 -0.047 0.000 0.902 226 S HN 0.627 nan 8.310 nan 0.000 0.566 227 N N 1.011 119.652 118.700 -0.099 0.000 3.259 227 N HA 0.204 4.944 4.740 -0.000 0.000 0.308 227 N C -1.372 174.094 175.510 -0.074 0.000 1.334 227 N CA -0.215 52.783 53.050 -0.087 0.000 1.202 227 N CB -0.075 38.378 38.487 -0.057 0.000 1.485 227 N HN 0.148 nan 8.380 nan 0.000 0.549 228 V N 1.805 121.667 119.914 -0.086 0.000 2.482 228 V HA 0.160 4.279 4.120 -0.000 0.000 0.295 228 V C 0.069 176.105 176.094 -0.098 0.000 1.026 228 V CA -0.918 61.329 62.300 -0.089 0.000 0.856 228 V CB 1.481 33.248 31.823 -0.093 0.000 1.001 228 V HN 0.386 nan 8.190 nan 0.000 0.424 229 Q N 4.623 124.370 119.800 -0.088 0.000 2.337 229 Q HA 0.149 4.489 4.340 -0.000 0.000 0.270 229 Q C 0.368 176.308 176.000 -0.101 0.000 1.002 229 Q CA 0.664 56.419 55.803 -0.080 0.000 0.888 229 Q CB 0.808 29.508 28.738 -0.063 0.000 1.222 229 Q HN 1.008 nan 8.270 nan 0.000 0.400 230 N N 3.354 121.998 118.700 -0.093 0.000 2.003 230 N HA 0.004 4.744 4.740 -0.000 0.000 0.271 230 N C -0.173 175.302 175.510 -0.058 0.000 1.166 230 N CA -0.107 52.882 53.050 -0.102 0.000 0.760 230 N CB 0.132 38.518 38.487 -0.168 0.000 1.607 230 N HN 0.329 nan 8.380 nan 0.000 0.588 231 L N 1.834 123.024 121.223 -0.055 0.000 2.395 231 L HA 0.372 4.712 4.340 -0.000 0.000 0.269 231 L C -0.061 176.787 176.870 -0.036 0.000 1.133 231 L CA -0.124 54.697 54.840 -0.030 0.000 0.812 231 L CB 1.116 43.115 42.059 -0.101 0.000 1.125 231 L HN 0.104 nan 8.230 nan 0.000 0.452 232 Q N 1.514 121.342 119.800 0.046 0.000 2.397 232 Q HA 0.574 4.914 4.340 -0.000 0.000 0.275 232 Q C -1.389 174.727 176.000 0.194 0.000 1.090 232 Q CA -0.667 55.197 55.803 0.101 0.000 0.809 232 Q CB 3.494 32.340 28.738 0.181 0.000 1.362 232 Q HN 0.410 nan 8.270 nan 0.000 0.431 233 V N 1.198 121.187 119.914 0.126 0.000 2.555 233 V HA 0.325 4.444 4.120 -0.000 0.000 0.302 233 V C -0.867 175.213 176.094 -0.023 0.000 1.038 233 V CA -0.472 61.911 62.300 0.138 0.000 0.887 233 V CB 1.861 33.726 31.823 0.069 0.000 0.991 233 V HN 0.823 nan 8.190 nan 0.000 0.434 234 E N 3.735 123.778 120.200 -0.260 0.000 2.290 234 E HA 0.479 4.829 4.350 -0.000 0.000 0.277 234 E C -0.234 176.206 176.600 -0.266 0.000 1.035 234 E CA -0.095 55.908 56.400 -0.662 0.000 0.873 234 E CB 0.939 30.147 29.700 -0.819 0.000 1.029 234 E HN 0.961 nan 8.360 nan 0.000 0.419 235 T N 0.216 114.632 114.554 -0.229 0.000 2.888 235 T HA 0.548 4.898 4.350 -0.000 0.000 0.288 235 T C 0.916 175.545 174.700 -0.118 0.000 1.063 235 T CA -0.239 61.791 62.100 -0.117 0.000 1.010 235 T CB 1.447 70.279 68.868 -0.061 0.000 1.214 235 T HN 0.329 nan 8.240 nan 0.000 0.533 236 A N 0.223 122.997 122.820 -0.076 0.000 2.070 236 A HA 0.307 4.627 4.320 -0.000 0.000 0.220 236 A C 2.297 179.846 177.584 -0.058 0.000 1.159 236 A CA 1.524 53.521 52.037 -0.067 0.000 0.656 236 A CB -1.351 17.622 19.000 -0.045 0.000 0.800 236 A HN 1.316 nan 8.150 nan 0.000 0.453 237 A N -1.339 121.451 122.820 -0.050 0.000 2.235 237 A HA 0.464 4.784 4.320 -0.000 0.000 0.208 237 A C 1.378 178.941 177.584 -0.036 0.000 1.172 237 A CA 1.240 53.258 52.037 -0.033 0.000 0.786 237 A CB -1.127 17.860 19.000 -0.020 0.000 0.804 237 A HN 2.076 nan 8.150 nan 0.000 0.479 238 G N -2.010 106.747 108.800 -0.072 0.000 2.631 238 G HA2 -0.105 3.855 3.960 -0.000 0.000 0.504 238 G HA3 -0.105 3.855 3.960 -0.000 0.000 0.504 238 G C -0.553 174.288 174.900 -0.098 0.000 1.306 238 G CA -0.576 44.489 45.100 -0.058 0.000 0.897 238 G HN 0.317 nan 8.290 nan 0.000 0.520 239 Y N 1.499 121.796 120.300 -0.004 0.000 2.425 239 Y HA 0.473 5.022 4.550 -0.001 0.000 0.331 239 Y C 1.374 177.275 175.900 0.002 0.000 1.157 239 Y CA 0.616 58.720 58.100 0.006 0.000 1.372 239 Y CB 0.922 39.391 38.460 0.014 0.000 1.253 239 Y HN 0.518 nan 8.280 nan 0.000 0.536 240 Q N 2.301 122.171 119.800 0.117 0.000 2.365 240 Q HA 0.266 4.605 4.340 -0.000 0.000 0.269 240 Q C -1.398 174.629 176.000 0.045 0.000 1.061 240 Q CA -1.233 54.606 55.803 0.060 0.000 0.816 240 Q CB 1.959 30.708 28.738 0.018 0.000 1.325 240 Q HN 0.549 nan 8.270 nan 0.000 0.446 241 D N 2.000 122.413 120.400 0.023 0.000 2.351 241 D HA 0.220 4.860 4.640 -0.000 0.000 0.251 241 D C -0.369 175.908 176.300 -0.038 0.000 1.137 241 D CA 0.135 54.131 54.000 -0.006 0.000 0.879 241 D CB 0.884 41.682 40.800 -0.004 0.000 1.181 241 D HN 0.352 nan 8.370 nan 0.000 0.448 242 I N 3.037 123.555 120.570 -0.086 0.000 2.312 242 I HA 0.007 4.177 4.170 -0.000 0.000 0.291 242 I C 0.878 176.976 176.117 -0.031 0.000 1.031 242 I CA -0.630 60.599 61.300 -0.117 0.000 1.293 242 I CB 0.686 38.504 38.000 -0.304 0.000 1.403 242 I HN 0.013 nan 8.210 nan 0.000 0.484 243 E N 4.697 124.917 120.200 0.033 0.000 2.398 243 E HA 0.253 4.603 4.350 -0.000 0.000 0.263 243 E C 0.015 176.670 176.600 0.091 0.000 1.046 243 E CA -0.125 56.301 56.400 0.043 0.000 0.908 243 E CB 1.007 30.730 29.700 0.038 0.000 0.963 243 E HN 0.639 nan 8.360 nan 0.000 0.431 244 A N 2.411 125.237 122.820 0.010 0.000 2.351 244 A HA 0.343 4.662 4.320 -0.000 0.000 0.257 244 A C -0.177 177.325 177.584 -0.137 0.000 1.087 244 A CA -0.186 51.846 52.037 -0.009 0.000 0.798 244 A CB 0.470 19.433 19.000 -0.061 0.000 1.033 244 A HN 0.485 nan 8.150 nan 0.000 0.488 245 D N 0.536 120.791 120.400 -0.241 0.000 2.318 245 D HA 0.123 4.763 4.640 -0.000 0.000 0.233 245 D C -0.654 175.487 176.300 -0.265 0.000 1.348 245 D CA -0.328 53.419 54.000 -0.422 0.000 0.983 245 D CB 0.774 40.998 40.800 -0.960 0.000 1.416 245 D HN 0.488 nan 8.370 nan 0.000 0.558 246 D N 1.420 121.728 120.400 -0.154 0.000 2.338 246 D HA -0.073 4.567 4.640 -0.000 0.000 0.239 246 D C 1.203 177.580 176.300 0.129 0.000 1.095 246 D CA 0.474 54.435 54.000 -0.064 0.000 0.888 246 D CB -0.083 40.703 40.800 -0.024 0.000 0.899 246 D HN 0.312 nan 8.370 nan 0.000 0.525 247 T N -4.563 110.019 114.554 0.047 0.000 3.001 247 T HA 0.353 4.703 4.350 -0.000 0.000 0.251 247 T C 1.042 175.884 174.700 0.236 0.000 1.040 247 T CA 0.034 62.209 62.100 0.125 0.000 0.985 247 T CB 0.406 69.305 68.868 0.053 0.000 1.011 247 T HN 0.121 nan 8.240 nan 0.000 0.509 248 G N -0.381 108.511 108.800 0.154 0.000 2.597 248 G HA2 0.598 4.558 3.960 -0.000 0.000 0.317 248 G HA3 0.598 4.558 3.960 -0.000 0.000 0.317 248 G C -1.739 173.288 174.900 0.211 0.000 1.230 248 G CA -1.032 44.256 45.100 0.314 0.000 0.996 248 G HN 0.287 nan 8.290 nan 0.000 0.490 249 Y N -0.540 119.943 120.300 0.305 0.000 2.331 249 Y HA 0.407 4.956 4.550 -0.001 0.000 0.338 249 Y C 0.203 176.159 175.900 0.093 0.000 0.992 249 Y CA -0.540 57.655 58.100 0.158 0.000 1.121 249 Y CB 2.013 40.462 38.460 -0.018 0.000 1.184 249 Y HN 0.370 nan 8.280 nan 0.000 0.469 250 L N 5.675 126.928 121.223 0.049 0.000 2.319 250 L HA 0.407 4.747 4.340 -0.000 0.000 0.280 250 L C -1.071 175.661 176.870 -0.229 0.000 1.099 250 L CA -0.063 54.565 54.840 -0.352 0.000 0.828 250 L CB -0.075 41.752 42.059 -0.386 0.000 1.150 250 L HN 0.371 nan 8.230 nan 0.000 0.442 251 I N 5.782 126.069 120.570 -0.470 0.000 2.474 251 I HA 0.505 4.675 4.170 -0.000 0.000 0.294 251 I C -0.393 175.415 176.117 -0.514 0.000 1.005 251 I CA -0.515 60.457 61.300 -0.548 0.000 1.113 251 I CB 1.425 38.796 38.000 -1.048 0.000 1.289 251 I HN 0.796 nan 8.210 nan 0.000 0.436 252 N N 3.943 122.396 118.700 -0.412 0.000 2.708 252 N HA 0.336 5.076 4.740 -0.000 0.000 0.257 252 N C -1.401 173.917 175.510 -0.319 0.000 1.373 252 N CA -0.423 52.296 53.050 -0.552 0.000 0.843 252 N CB 1.718 39.508 38.487 -1.162 0.000 1.503 252 N HN 0.417 nan 8.380 nan 0.000 0.504 253 C N 0.182 119.313 119.300 -0.282 0.000 2.539 253 C HA 0.741 5.201 4.460 -0.000 0.000 0.392 253 C C 1.437 176.368 174.990 -0.098 0.000 1.269 253 C CA 0.091 58.986 59.018 -0.205 0.000 2.250 253 C CB 0.338 27.993 27.740 -0.141 0.000 2.584 253 C HN 0.762 nan 8.230 nan 0.000 0.589 254 G N 0.643 109.422 108.800 -0.034 0.000 2.552 254 G HA2 0.441 4.401 3.960 -0.000 0.000 0.318 254 G HA3 0.441 4.401 3.960 -0.000 0.000 0.318 254 G C 0.806 175.766 174.900 0.099 0.000 1.240 254 G CA 0.252 45.407 45.100 0.091 0.000 1.002 254 G HN 0.859 nan 8.290 nan 0.000 0.493 255 S N -1.427 114.389 115.700 0.193 0.000 2.481 255 S HA -0.149 4.321 4.470 -0.000 0.000 0.231 255 S C 1.807 176.440 174.600 0.055 0.000 0.996 255 S CA 0.892 59.194 58.200 0.170 0.000 0.942 255 S CB -0.413 62.938 63.200 0.253 0.000 0.768 255 S HN 0.574 nan 8.310 nan 0.000 0.520 256 Y N 1.515 121.650 120.300 -0.275 0.000 2.242 256 Y HA 0.044 4.594 4.550 -0.000 0.000 0.291 256 Y C 2.364 178.155 175.900 -0.181 0.000 1.137 256 Y CA 1.497 59.259 58.100 -0.563 0.000 1.181 256 Y CB -0.354 37.561 38.460 -0.909 0.000 0.989 256 Y HN 0.317 nan 8.280 nan 0.000 0.527 257 M N 0.194 119.761 119.600 -0.055 0.000 2.117 257 M HA -0.120 4.360 4.480 -0.000 0.000 0.262 257 M C 2.247 178.501 176.300 -0.077 0.000 1.065 257 M CA 2.074 57.323 55.300 -0.085 0.000 1.114 257 M CB -0.728 31.800 32.600 -0.120 0.000 1.361 257 M HN 0.248 nan 8.290 nan 0.000 0.408 258 A N -1.465 121.332 122.820 -0.038 0.000 1.902 258 A HA -0.237 4.083 4.320 -0.000 0.000 0.217 258 A C 2.088 179.627 177.584 -0.076 0.000 1.181 258 A CA 2.215 54.240 52.037 -0.021 0.000 0.623 258 A CB -1.265 17.752 19.000 0.027 0.000 0.818 258 A HN 0.750 nan 8.150 nan 0.000 0.443 259 H N -0.146 118.795 119.070 -0.216 0.000 2.321 259 H HA 0.016 4.572 4.556 -0.000 0.000 0.300 259 H C 1.734 176.872 175.328 -0.316 0.000 1.087 259 H CA 1.905 57.795 56.048 -0.263 0.000 1.319 259 H CB -0.272 29.280 29.762 -0.351 0.000 1.379 259 H HN 0.350 nan 8.280 nan 0.000 0.501 260 L N -0.191 120.785 121.223 -0.411 0.000 2.131 260 L HA -0.120 4.220 4.340 -0.000 0.000 0.210 260 L C 2.046 178.520 176.870 -0.660 0.000 1.092 260 L CA 1.761 56.350 54.840 -0.419 0.000 0.759 260 L CB -0.408 41.577 42.059 -0.124 0.000 0.903 260 L HN 0.537 nan 8.230 nan 0.000 0.435 261 T N -4.958 109.263 114.554 -0.556 0.000 3.105 261 T HA 0.087 4.437 4.350 -0.000 0.000 0.253 261 T C 0.858 175.324 174.700 -0.390 0.000 1.047 261 T CA -0.009 61.695 62.100 -0.660 0.000 0.944 261 T CB -0.177 68.464 68.868 -0.378 0.000 1.016 261 T HN 0.274 nan 8.240 nan 0.000 0.544 262 N N 2.188 120.681 118.700 -0.344 0.000 2.727 262 N HA -0.251 4.489 4.740 -0.000 0.000 0.249 262 N C 0.158 175.612 175.510 -0.093 0.000 1.048 262 N CA 0.987 53.910 53.050 -0.211 0.000 0.714 262 N CB -2.038 36.332 38.487 -0.196 0.000 0.959 262 N HN 0.590 nan 8.380 nan 0.000 0.544 263 N N -2.713 115.948 118.700 -0.065 0.000 2.800 263 N HA -0.287 4.453 4.740 -0.000 0.000 0.250 263 N C 0.471 176.021 175.510 0.066 0.000 1.078 263 N CA 1.254 54.308 53.050 0.007 0.000 0.804 263 N CB -1.637 36.853 38.487 0.006 0.000 1.135 263 N HN 0.638 nan 8.380 nan 0.000 0.565 264 Y N 0.107 120.355 120.300 -0.087 0.000 2.200 264 Y HA 0.029 4.578 4.550 -0.000 0.000 0.290 264 Y C 0.108 176.088 175.900 0.134 0.000 1.137 264 Y CA 1.519 59.593 58.100 -0.044 0.000 1.163 264 Y CB 0.054 38.412 38.460 -0.170 0.000 0.988 264 Y HN 0.146 nan 8.280 nan 0.000 0.518 265 Y N 2.970 123.265 120.300 -0.009 0.000 2.595 265 Y HA 0.332 4.881 4.550 -0.000 0.000 0.336 265 Y C 0.125 175.994 175.900 -0.053 0.000 0.996 265 Y CA -1.804 56.255 58.100 -0.068 0.000 1.260 265 Y CB -0.150 38.325 38.460 0.024 0.000 1.108 265 Y HN -0.030 nan 8.280 nan 0.000 0.509 266 K N 1.550 121.998 120.400 0.079 0.000 2.276 266 K HA 0.487 4.807 4.320 -0.000 0.000 0.259 266 K C 0.143 176.753 176.600 0.017 0.000 1.001 266 K CA -0.372 55.937 56.287 0.037 0.000 0.927 266 K CB 0.735 33.243 32.500 0.015 0.000 0.969 266 K HN 0.640 nan 8.250 nan 0.000 0.490 267 A N 4.339 127.178 122.820 0.031 0.000 2.343 267 A HA 0.242 4.562 4.320 -0.000 0.000 0.305 267 A C -2.117 175.499 177.584 0.054 0.000 1.308 267 A CA -1.510 50.547 52.037 0.034 0.000 0.949 267 A CB -0.371 18.681 19.000 0.086 0.000 1.148 267 A HN 0.395 nan 8.150 nan 0.000 0.545 268 P HA 0.165 nan 4.420 nan 0.000 0.271 268 P C -0.424 177.045 177.300 0.281 0.000 1.216 268 P CA 0.158 63.315 63.100 0.095 0.000 0.776 268 P CB 0.703 32.416 31.700 0.021 0.000 0.881 269 I N 4.777 125.478 120.570 0.218 0.000 2.416 269 I HA 0.187 4.357 4.170 -0.000 0.000 0.288 269 I C 1.131 177.455 176.117 0.344 0.000 1.051 269 I CA 0.026 61.467 61.300 0.235 0.000 1.375 269 I CB 0.134 38.227 38.000 0.156 0.000 1.407 269 I HN 0.509 nan 8.210 nan 0.000 0.516 270 H N 6.209 125.385 119.070 0.176 0.000 3.008 270 H HA 0.773 5.329 4.556 -0.000 0.000 0.354 270 H C -1.298 174.167 175.328 0.229 0.000 1.252 270 H CA -1.308 54.877 56.048 0.228 0.000 1.117 270 H CB 1.619 31.522 29.762 0.234 0.000 1.857 270 H HN 0.659 nan 8.280 nan 0.000 0.547 271 R N 0.101 120.807 120.500 0.343 0.000 2.764 271 R HA 0.639 4.979 4.340 -0.000 0.000 0.270 271 R C -1.945 174.517 176.300 0.271 0.000 1.014 271 R CA -1.067 55.215 56.100 0.303 0.000 0.904 271 R CB 1.700 32.104 30.300 0.173 0.000 1.236 271 R HN 0.261 nan 8.270 nan 0.000 0.466 272 V N 2.185 122.263 119.914 0.273 0.000 2.334 272 V HA 0.316 4.435 4.120 -0.000 0.000 0.281 272 V C -0.002 176.153 176.094 0.102 0.000 1.016 272 V CA -0.835 61.571 62.300 0.177 0.000 0.832 272 V CB 1.298 33.252 31.823 0.218 0.000 0.999 272 V HN 0.615 nan 8.190 nan 0.000 0.439 273 K N 3.059 123.480 120.400 0.035 0.000 2.355 273 K HA 0.103 4.423 4.320 -0.000 0.000 0.270 273 K C -0.336 176.283 176.600 0.033 0.000 1.003 273 K CA -0.379 55.929 56.287 0.036 0.000 0.957 273 K CB 1.008 33.502 32.500 -0.010 0.000 0.939 273 K HN 0.691 nan 8.250 nan 0.000 0.482 274 W N 3.681 124.928 121.300 -0.088 0.000 2.368 274 W HA 0.236 4.896 4.660 0.001 0.000 0.316 274 W C -1.164 175.257 176.519 -0.164 0.000 1.375 274 W CA -0.229 57.033 57.345 -0.138 0.000 1.261 274 W CB 0.427 29.789 29.460 -0.163 0.000 1.298 274 W HN 0.093 nan 8.180 nan 0.000 0.539 275 V N 7.344 126.716 119.914 -0.902 0.000 2.577 275 V HA 0.122 4.241 4.120 -0.000 0.000 0.303 275 V C -0.264 175.213 176.094 -1.028 0.000 1.042 275 V CA -1.174 60.569 62.300 -0.929 0.000 0.872 275 V CB 1.703 33.258 31.823 -0.446 0.000 0.998 275 V HN 0.499 nan 8.190 nan 0.000 0.423 276 N N 3.668 121.757 118.700 -1.017 0.000 2.807 276 N HA 0.578 5.318 4.740 -0.000 0.000 0.259 276 N C -0.466 175.064 175.510 0.033 0.000 1.149 276 N CA 0.192 53.006 53.050 -0.393 0.000 1.042 276 N CB 0.643 38.979 38.487 -0.251 0.000 1.367 276 N HN 0.949 nan 8.380 nan 0.000 0.516 277 A N 1.682 124.545 122.820 0.071 0.000 2.547 277 A HA 0.400 4.720 4.320 -0.000 0.000 0.297 277 A C -0.811 176.866 177.584 0.155 0.000 1.056 277 A CA -0.788 51.319 52.037 0.116 0.000 0.688 277 A CB 1.036 20.019 19.000 -0.029 0.000 1.282 277 A HN 0.419 nan 8.150 nan 0.000 0.400 278 E N 1.563 121.858 120.200 0.158 0.000 2.217 278 E HA 0.477 4.827 4.350 -0.000 0.000 0.279 278 E C 0.254 176.914 176.600 0.100 0.000 1.068 278 E CA 0.282 56.768 56.400 0.144 0.000 0.882 278 E CB 0.119 29.888 29.700 0.116 0.000 1.039 278 E HN 0.640 nan 8.360 nan 0.000 0.418 279 R N 2.317 122.894 120.500 0.129 0.000 2.781 279 R HA 0.490 4.830 4.340 -0.000 0.000 0.268 279 R C -0.997 175.408 176.300 0.174 0.000 1.047 279 R CA -1.065 55.103 56.100 0.113 0.000 0.925 279 R CB 1.049 31.377 30.300 0.047 0.000 1.246 279 R HN 0.387 nan 8.270 nan 0.000 0.456 280 Q N 0.408 120.311 119.800 0.172 0.000 2.356 280 Q HA 0.446 4.786 4.340 -0.000 0.000 0.270 280 Q C -1.484 174.628 176.000 0.186 0.000 1.058 280 Q CA -0.950 54.990 55.803 0.228 0.000 0.802 280 Q CB 2.696 31.603 28.738 0.283 0.000 1.303 280 Q HN 0.558 nan 8.270 nan 0.000 0.444 281 S N 3.077 118.919 115.700 0.237 0.000 2.756 281 S HA 0.538 5.008 4.470 -0.000 0.000 0.303 281 S C -1.142 173.570 174.600 0.187 0.000 1.135 281 S CA -0.528 57.783 58.200 0.184 0.000 1.066 281 S CB 0.295 63.647 63.200 0.254 0.000 1.008 281 S HN 0.553 nan 8.310 nan 0.000 0.482 282 L N 6.830 128.166 121.223 0.188 0.000 2.495 282 L HA 0.439 4.779 4.340 -0.000 0.000 0.248 282 L C -2.378 174.589 176.870 0.161 0.000 1.229 282 L CA -1.715 53.253 54.840 0.213 0.000 0.942 282 L CB 1.250 43.485 42.059 0.293 0.000 1.242 282 L HN 0.418 nan 8.230 nan 0.000 0.484 283 P HA 0.130 nan 4.420 nan 0.000 0.278 283 P C -1.061 176.099 177.300 -0.233 0.000 1.238 283 P CA -0.227 62.733 63.100 -0.233 0.000 0.794 283 P CB 1.359 32.661 31.700 -0.664 0.000 0.955 284 F N 3.193 122.894 119.950 -0.416 0.000 2.427 284 F HA 0.458 4.986 4.527 0.002 0.000 0.348 284 F C -1.135 174.386 175.800 -0.465 0.000 1.125 284 F CA -1.393 56.376 58.000 -0.385 0.000 0.989 284 F CB 0.432 39.262 39.000 -0.284 0.000 1.165 284 F HN 0.047 nan 8.300 nan 0.000 0.442 285 F N 6.069 125.767 119.950 -0.420 0.000 2.390 285 F HA 0.349 4.876 4.527 0.001 0.000 0.361 285 F C 0.025 175.432 175.800 -0.656 0.000 1.124 285 F CA -0.843 56.931 58.000 -0.376 0.000 1.149 285 F CB 0.824 39.713 39.000 -0.186 0.000 1.160 285 F HN 0.058 nan 8.300 nan 0.000 0.501 286 V N 5.293 124.957 119.914 -0.417 0.000 2.381 286 V HA 0.134 4.254 4.120 -0.000 0.000 0.257 286 V C -0.050 175.839 176.094 -0.342 0.000 1.057 286 V CA -0.279 61.697 62.300 -0.540 0.000 1.013 286 V CB -0.450 31.016 31.823 -0.595 0.000 1.069 286 V HN 0.611 nan 8.190 nan 0.000 0.484 287 N N 4.568 123.102 118.700 -0.277 0.000 2.370 287 N HA 0.630 5.370 4.740 -0.000 0.000 0.303 287 N C -0.225 175.003 175.510 -0.470 0.000 1.103 287 N CA -0.637 52.168 53.050 -0.408 0.000 0.848 287 N CB 2.459 40.909 38.487 -0.062 0.000 1.235 287 N HN 0.353 nan 8.380 nan 0.000 0.496 288 L N -0.164 120.387 121.223 -1.120 0.000 2.855 288 L HA 0.550 4.890 4.340 -0.000 0.000 0.204 288 L C 1.543 178.326 176.870 -0.146 0.000 1.206 288 L CA -0.873 53.694 54.840 -0.456 0.000 0.942 288 L CB -0.010 41.729 42.059 -0.533 0.000 1.832 288 L HN 0.457 nan 8.230 nan 0.000 0.522 289 G N -2.054 106.790 108.800 0.074 0.000 2.504 289 G HA2 0.119 4.079 3.960 -0.000 0.000 0.288 289 G HA3 0.119 4.079 3.960 -0.000 0.000 0.288 289 G C -0.026 175.040 174.900 0.277 0.000 1.182 289 G CA -0.192 45.052 45.100 0.241 0.000 0.894 289 G HN 0.552 nan 8.290 nan 0.000 0.521 290 Y N -0.300 120.154 120.300 0.257 0.000 2.207 290 Y HA -0.124 4.426 4.550 -0.001 0.000 0.287 290 Y C 1.822 177.844 175.900 0.203 0.000 1.156 290 Y CA 2.243 60.496 58.100 0.255 0.000 1.182 290 Y CB 0.469 39.145 38.460 0.360 0.000 0.979 290 Y HN 0.397 nan 8.280 nan 0.000 0.521 291 D N -0.803 119.747 120.400 0.249 0.000 2.363 291 D HA 0.095 4.735 4.640 -0.000 0.000 0.214 291 D C 0.052 176.430 176.300 0.129 0.000 1.093 291 D CA 0.197 54.288 54.000 0.152 0.000 0.837 291 D CB 0.101 41.021 40.800 0.201 0.000 0.948 291 D HN 0.040 nan 8.370 nan 0.000 0.507 292 S N 0.287 116.071 115.700 0.141 0.000 2.533 292 S HA 0.257 4.727 4.470 -0.000 0.000 0.282 292 S C 0.215 174.835 174.600 0.033 0.000 1.304 292 S CA -0.253 58.002 58.200 0.092 0.000 1.063 292 S CB 1.412 64.639 63.200 0.044 0.000 0.881 292 S HN -0.078 nan 8.310 nan 0.000 0.493 293 V N 5.069 124.971 119.914 -0.020 0.000 2.569 293 V HA 0.461 4.580 4.120 -0.000 0.000 0.301 293 V C -0.363 175.693 176.094 -0.062 0.000 1.044 293 V CA -0.573 61.752 62.300 0.043 0.000 0.874 293 V CB 1.458 33.325 31.823 0.073 0.000 1.002 293 V HN 0.766 nan 8.190 nan 0.000 0.424 294 I N 2.939 123.519 120.570 0.017 0.000 2.377 294 I HA 0.391 4.560 4.170 -0.000 0.000 0.293 294 I C -0.323 175.848 176.117 0.090 0.000 0.987 294 I CA -0.636 60.654 61.300 -0.018 0.000 1.185 294 I CB 1.815 39.813 38.000 -0.003 0.000 1.341 294 I HN 0.537 nan 8.210 nan 0.000 0.455 295 D N 8.028 128.493 120.400 0.109 0.000 2.401 295 D HA 0.139 4.779 4.640 -0.000 0.000 0.254 295 D C -2.204 174.212 176.300 0.193 0.000 1.192 295 D CA -0.805 53.272 54.000 0.128 0.000 0.885 295 D CB 0.652 41.522 40.800 0.116 0.000 1.147 295 D HN 0.151 nan 8.370 nan 0.000 0.478 296 P HA 0.117 nan 4.420 nan 0.000 0.269 296 P C -0.545 176.810 177.300 0.092 0.000 1.215 296 P CA -0.028 63.041 63.100 -0.051 0.000 0.780 296 P CB 0.399 31.927 31.700 -0.287 0.000 0.898 297 F N -1.136 118.756 119.950 -0.098 0.000 2.726 297 F HA 0.770 5.297 4.527 -0.001 0.000 0.324 297 F C -1.195 174.521 175.800 -0.139 0.000 1.140 297 F CA -1.162 56.775 58.000 -0.104 0.000 0.964 297 F CB 1.166 40.108 39.000 -0.096 0.000 1.399 297 F HN 0.053 nan 8.300 nan 0.000 0.491 298 D N 0.572 120.969 120.400 -0.005 0.000 2.386 298 D HA 0.392 5.031 4.640 -0.000 0.000 0.247 298 D C -2.476 173.743 176.300 -0.134 0.000 1.336 298 D CA -2.126 51.779 54.000 -0.157 0.000 0.976 298 D CB 2.051 42.776 40.800 -0.125 0.000 1.257 298 D HN 0.186 nan 8.370 nan 0.000 0.570 299 P HA 0.093 nan 4.420 nan 0.000 0.239 299 P C 0.818 177.852 177.300 -0.442 0.000 1.184 299 P CA 0.435 63.299 63.100 -0.393 0.000 0.760 299 P CB 0.235 31.514 31.700 -0.702 0.000 0.884 300 R N -0.879 119.420 120.500 -0.336 0.000 2.290 300 R HA 0.125 4.465 4.340 -0.000 0.000 0.197 300 R C 0.368 176.609 176.300 -0.099 0.000 0.913 300 R CA 0.189 56.183 56.100 -0.175 0.000 1.040 300 R CB 0.327 30.583 30.300 -0.074 0.000 0.992 300 R HN 0.214 nan 8.270 nan 0.000 0.500 301 E N 0.688 120.828 120.200 -0.099 0.000 2.175 301 E HA 0.145 4.494 4.350 -0.000 0.000 0.278 301 E C -1.964 174.601 176.600 -0.059 0.000 0.969 301 E CA -2.202 54.160 56.400 -0.062 0.000 0.796 301 E CB 1.541 31.210 29.700 -0.052 0.000 1.104 301 E HN -0.172 nan 8.360 nan 0.000 0.395 302 P HA -0.188 nan 4.420 nan 0.000 0.216 302 P C 0.756 178.029 177.300 -0.044 0.000 1.154 302 P CA 1.410 64.483 63.100 -0.044 0.000 0.865 302 P CB 0.254 31.934 31.700 -0.032 0.000 0.789 303 N N -1.662 117.016 118.700 -0.037 0.000 2.398 303 N HA 0.083 4.823 4.740 -0.000 0.000 0.188 303 N C 1.189 176.679 175.510 -0.034 0.000 1.122 303 N CA 0.746 53.776 53.050 -0.034 0.000 0.866 303 N CB -1.141 37.332 38.487 -0.025 0.000 0.970 303 N HN 0.149 nan 8.380 nan 0.000 0.462 304 G N -0.067 108.711 108.800 -0.036 0.000 2.180 304 G HA2 -0.364 3.595 3.960 -0.000 0.000 0.263 304 G HA3 -0.364 3.595 3.960 -0.000 0.000 0.263 304 G C -0.212 174.699 174.900 0.019 0.000 0.989 304 G CA 0.548 45.640 45.100 -0.014 0.000 0.692 304 G HN 0.511 nan 8.290 nan 0.000 0.526 305 K N 0.342 120.741 120.400 -0.003 0.000 2.185 305 K HA 0.547 4.867 4.320 -0.000 0.000 0.271 305 K C 0.418 177.008 176.600 -0.016 0.000 1.013 305 K CA 0.360 56.648 56.287 0.002 0.000 0.943 305 K CB 1.375 33.871 32.500 -0.006 0.000 0.998 305 K HN 0.314 nan 8.250 nan 0.000 0.468 306 S N 0.768 116.455 115.700 -0.023 0.000 2.568 306 S HA 0.248 4.717 4.470 -0.000 0.000 0.293 306 S C -0.612 173.958 174.600 -0.051 0.000 1.089 306 S CA -0.860 57.303 58.200 -0.061 0.000 0.945 306 S CB 1.280 64.412 63.200 -0.114 0.000 1.077 306 S HN 0.489 nan 8.310 nan 0.000 0.485 307 D N 2.047 122.415 120.400 -0.053 0.000 2.561 307 D HA 0.244 4.884 4.640 -0.000 0.000 0.232 307 D C 0.014 176.293 176.300 -0.035 0.000 1.198 307 D CA 0.068 54.048 54.000 -0.033 0.000 0.826 307 D CB 0.100 40.887 40.800 -0.021 0.000 0.992 307 D HN 0.368 nan 8.370 nan 0.000 0.490 308 R N 0.796 121.255 120.500 -0.069 0.000 2.540 308 R HA 0.274 4.613 4.340 -0.000 0.000 0.287 308 R C 0.264 176.559 176.300 -0.007 0.000 0.980 308 R CA -0.675 55.386 56.100 -0.066 0.000 0.966 308 R CB 1.715 31.843 30.300 -0.287 0.000 1.106 308 R HN -0.072 nan 8.270 nan 0.000 0.480 309 E N 3.253 123.505 120.200 0.086 0.000 2.313 309 E HA 0.223 4.573 4.350 -0.000 0.000 0.272 309 E C -2.157 174.541 176.600 0.163 0.000 1.038 309 E CA -2.178 54.278 56.400 0.093 0.000 0.863 309 E CB 0.661 30.407 29.700 0.076 0.000 1.060 309 E HN 0.330 nan 8.360 nan 0.000 0.402 310 P HA 0.065 nan 4.420 nan 0.000 0.267 310 P C -0.544 176.835 177.300 0.131 0.000 1.200 310 P CA -0.287 62.891 63.100 0.130 0.000 0.772 310 P CB 0.520 32.272 31.700 0.086 0.000 0.855 311 L N 2.326 123.634 121.223 0.141 0.000 2.439 311 L HA 0.380 4.720 4.340 -0.000 0.000 0.270 311 L C -0.085 176.883 176.870 0.164 0.000 0.972 311 L CA -0.512 54.383 54.840 0.092 0.000 0.836 311 L CB 1.709 43.743 42.059 -0.041 0.000 1.255 311 L HN 0.468 nan 8.230 nan 0.000 0.404 312 S N 3.250 118.996 115.700 0.078 0.000 2.585 312 S HA 0.112 4.582 4.470 -0.000 0.000 0.273 312 S C 1.012 175.606 174.600 -0.010 0.000 1.339 312 S CA 0.008 58.234 58.200 0.044 0.000 1.028 312 S CB 0.369 63.541 63.200 -0.047 0.000 0.906 312 S HN 0.672 nan 8.310 nan 0.000 0.528 313 Y N 3.057 123.267 120.300 -0.150 0.000 2.224 313 Y HA 0.042 4.592 4.550 -0.000 0.000 0.289 313 Y C 2.380 178.172 175.900 -0.179 0.000 1.146 313 Y CA 2.110 60.038 58.100 -0.287 0.000 1.182 313 Y CB -0.908 37.328 38.460 -0.373 0.000 0.983 313 Y HN 0.895 nan 8.280 nan 0.000 0.524 314 G N -0.688 107.963 108.800 -0.248 0.000 2.408 314 G HA2 -0.238 3.722 3.960 -0.000 0.000 0.217 314 G HA3 -0.238 3.722 3.960 -0.000 0.000 0.217 314 G C 1.316 176.012 174.900 -0.339 0.000 1.150 314 G CA 1.122 45.916 45.100 -0.510 0.000 0.776 314 G HN 0.325 nan 8.290 nan 0.000 0.542 315 D N -0.433 119.791 120.400 -0.294 0.000 2.097 315 D HA -0.124 4.516 4.640 -0.000 0.000 0.197 315 D C 1.930 178.154 176.300 -0.127 0.000 0.984 315 D CA 0.829 54.739 54.000 -0.150 0.000 0.826 315 D CB -0.467 40.279 40.800 -0.090 0.000 0.973 315 D HN 0.358 nan 8.370 nan 0.000 0.460 316 Y N 1.343 121.480 120.300 -0.272 0.000 2.081 316 Y HA -0.263 4.287 4.550 -0.001 0.000 0.280 316 Y C 2.186 177.904 175.900 -0.303 0.000 1.163 316 Y CA 1.443 59.358 58.100 -0.309 0.000 1.135 316 Y CB -0.575 37.621 38.460 -0.440 0.000 0.970 316 Y HN -0.026 nan 8.280 nan 0.000 0.498 317 L N 0.683 121.635 121.223 -0.452 0.000 2.027 317 L HA -0.179 4.160 4.340 -0.000 0.000 0.206 317 L C 2.608 179.315 176.870 -0.271 0.000 1.074 317 L CA 2.238 56.834 54.840 -0.407 0.000 0.745 317 L CB -1.131 40.882 42.059 -0.076 0.000 0.898 317 L HN 0.464 nan 8.230 nan 0.000 0.433 318 Q N -0.739 118.974 119.800 -0.146 0.000 2.096 318 Q HA -0.247 4.093 4.340 -0.000 0.000 0.204 318 Q C 1.858 177.780 176.000 -0.132 0.000 0.982 318 Q CA 2.093 57.849 55.803 -0.080 0.000 0.850 318 Q CB -0.019 28.724 28.738 0.008 0.000 0.901 318 Q HN 0.580 nan 8.270 nan 0.000 0.422 319 N N -0.367 118.227 118.700 -0.176 0.000 2.142 319 N HA -0.089 4.651 4.740 -0.000 0.000 0.186 319 N C 1.563 176.938 175.510 -0.226 0.000 1.023 319 N CA 1.360 54.308 53.050 -0.171 0.000 0.852 319 N CB -0.714 37.680 38.487 -0.156 0.000 0.998 319 N HN 0.367 nan 8.380 nan 0.000 0.424 320 G N 0.866 109.444 108.800 -0.369 0.000 2.408 320 G HA2 -0.115 3.845 3.960 -0.000 0.000 0.217 320 G HA3 -0.115 3.845 3.960 -0.000 0.000 0.217 320 G C 1.557 176.301 174.900 -0.259 0.000 1.150 320 G CA 0.286 45.157 45.100 -0.382 0.000 0.776 320 G HN 0.207 nan 8.290 nan 0.000 0.542 321 L N 0.258 121.337 121.223 -0.240 0.000 2.046 321 L HA -0.073 4.267 4.340 -0.000 0.000 0.208 321 L C 2.944 179.744 176.870 -0.117 0.000 1.077 321 L CA 0.473 55.214 54.840 -0.165 0.000 0.747 321 L CB -0.455 41.526 42.059 -0.130 0.000 0.896 321 L HN 0.080 nan 8.230 nan 0.000 0.432 322 V N -1.027 118.822 119.914 -0.109 0.000 2.427 322 V HA -0.229 3.891 4.120 -0.000 0.000 0.248 322 V C 2.552 178.595 176.094 -0.087 0.000 1.051 322 V CA 1.778 64.028 62.300 -0.083 0.000 1.048 322 V CB -0.151 31.627 31.823 -0.075 0.000 0.666 322 V HN 0.368 nan 8.190 nan 0.000 0.456 323 S N 0.193 115.830 115.700 -0.105 0.000 2.368 323 S HA -0.187 4.283 4.470 -0.000 0.000 0.225 323 S C 1.882 176.417 174.600 -0.109 0.000 1.030 323 S CA 1.683 59.821 58.200 -0.102 0.000 0.999 323 S CB -0.398 62.736 63.200 -0.111 0.000 0.844 323 S HN 0.441 nan 8.310 nan 0.000 0.459 324 L N 1.761 122.917 121.223 -0.112 0.000 2.093 324 L HA 0.085 4.425 4.340 -0.000 0.000 0.208 324 L C 1.852 178.676 176.870 -0.077 0.000 1.085 324 L CA 1.435 56.212 54.840 -0.105 0.000 0.755 324 L CB -0.566 41.440 42.059 -0.089 0.000 0.904 324 L HN 0.286 nan 8.230 nan 0.000 0.435 325 I N -0.330 120.207 120.570 -0.054 0.000 2.286 325 I HA -0.281 3.889 4.170 -0.000 0.000 0.248 325 I C 1.943 178.026 176.117 -0.057 0.000 1.115 325 I CA 0.969 62.251 61.300 -0.030 0.000 1.392 325 I CB -0.445 37.538 38.000 -0.027 0.000 1.065 325 I HN 0.350 nan 8.210 nan 0.000 0.418 326 N N 0.765 119.421 118.700 -0.074 0.000 2.188 326 N HA -0.181 4.559 4.740 -0.000 0.000 0.184 326 N C 1.767 177.215 175.510 -0.103 0.000 1.018 326 N CA 1.086 54.090 53.050 -0.077 0.000 0.858 326 N CB -0.212 38.232 38.487 -0.071 0.000 0.989 326 N HN 0.348 nan 8.380 nan 0.000 0.426 327 K N 0.431 120.745 120.400 -0.144 0.000 2.044 327 K HA 0.046 4.366 4.320 -0.000 0.000 0.204 327 K C 0.271 176.714 176.600 -0.262 0.000 1.049 327 K CA 0.971 57.132 56.287 -0.211 0.000 0.945 327 K CB 0.190 32.514 32.500 -0.294 0.000 0.724 327 K HN 0.046 nan 8.250 nan 0.000 0.440 328 N N -0.339 118.193 118.700 -0.280 0.000 2.187 328 N HA 0.150 4.890 4.740 -0.000 0.000 0.212 328 N C -0.532 174.895 175.510 -0.138 0.000 1.152 328 N CA 0.692 53.521 53.050 -0.369 0.000 0.872 328 N CB 1.440 39.392 38.487 -0.890 0.000 1.025 328 N HN 0.383 nan 8.380 nan 0.000 0.514 329 G N 1.027 109.791 108.800 -0.060 0.000 2.690 329 G HA2 -0.200 3.760 3.960 -0.000 0.000 0.686 329 G HA3 -0.200 3.760 3.960 -0.000 0.000 0.686 329 G C -0.701 174.245 174.900 0.076 0.000 1.277 329 G CA -0.897 44.211 45.100 0.013 0.000 0.799 329 G HN 0.262 nan 8.290 nan 0.000 0.613 330 Q N 0.567 120.398 119.800 0.051 0.000 2.262 330 Q HA 0.516 4.856 4.340 -0.000 0.000 0.272 330 Q C 1.304 177.401 176.000 0.162 0.000 1.076 330 Q CA 0.861 56.703 55.803 0.065 0.000 0.905 330 Q CB 0.202 28.914 28.738 -0.042 0.000 1.182 330 Q HN 1.218 nan 8.270 nan 0.000 0.390 331 T N 0.000 114.689 114.554 0.224 0.000 3.816 331 T HA 0.000 4.350 4.350 -0.000 0.000 0.228 331 T CA 0.000 62.236 62.100 0.226 0.000 1.349 331 T CB 0.000 68.899 68.868 0.051 0.000 0.612 331 T HN 0.000 nan 8.240 nan 0.000 0.658