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 1tzs_1_A DATA FIRST_RESID 14 DATA SEQUENCE KEPLINYLDM EYFGTISIGS PPQNFTVIFD TGSSNLWVPS VYcTSPAcKT DATA SEQUENCE HSRFQPSQSS TYSQPGQSFS IQYGTGSLSG IIGADQVSVE GLTVVGQQFG DATA SEQUENCE ESVTEPGQTF VDAEFDGILG LGYPSLAVGG VTPVFDNMMA QNLVDLPMFS DATA SEQUENCE VYMSSNPXXG AGSELIFGGY DHSHFSGSLN WVPVTKQAYW QIALDNIQVG DATA SEQUENCE GTVMFcSEGc QAIVDTGTSL ITGPSDKIKQ LQNAIGAAPV DGEYAVEcAN DATA SEQUENCE LNVMPDVTFT INGVPYTLSP TAYTLLDXXX XXQFcSSGFQ GLDIHPPAGP DATA SEQUENCE LWILGDVFIR QFYSVFDRGN NRVGLAPAV 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 14 K HA 0.000 nan 4.320 nan 0.000 0.191 14 K C 0.000 176.628 176.600 0.047 0.000 0.988 14 K CA 0.000 56.307 56.287 0.034 0.000 0.838 14 K CB 0.000 32.515 32.500 0.025 0.000 1.064 15 E N 1.529 121.768 120.200 0.064 0.000 2.683 15 E HA 0.194 4.535 4.350 -0.014 0.000 0.224 15 E C -2.350 174.316 176.600 0.109 0.000 1.046 15 E CA -1.692 54.762 56.400 0.090 0.000 0.811 15 E CB 1.361 31.122 29.700 0.102 0.000 1.296 15 E HN 0.240 nan 8.360 nan 0.000 0.421 16 P HA -0.120 nan 4.420 nan 0.000 0.217 16 P C 0.829 178.276 177.300 0.244 0.000 1.148 16 P CA 1.090 64.269 63.100 0.132 0.000 0.828 16 P CB 0.312 32.037 31.700 0.042 0.000 0.783 17 L N -1.789 119.571 121.223 0.228 0.000 2.910 17 L HA 0.264 4.595 4.340 -0.014 0.000 0.252 17 L C 1.827 178.920 176.870 0.371 0.000 1.195 17 L CA -0.216 54.835 54.840 0.352 0.000 1.003 17 L CB -0.260 42.022 42.059 0.371 0.000 1.328 17 L HN -0.082 nan 8.230 nan 0.000 0.540 18 I N 0.522 121.240 120.570 0.246 0.000 2.399 18 I HA -0.326 3.835 4.170 -0.014 0.000 0.254 18 I C 1.498 177.694 176.117 0.131 0.000 1.146 18 I CA 1.710 63.121 61.300 0.186 0.000 1.412 18 I CB 0.162 38.237 38.000 0.125 0.000 1.076 18 I HN 0.512 nan 8.210 nan 0.000 0.432 19 N N -1.064 117.672 118.700 0.061 0.000 2.461 19 N HA -0.066 4.666 4.740 -0.014 0.000 0.188 19 N C 0.406 175.715 175.510 -0.336 0.000 1.134 19 N CA 0.334 53.293 53.050 -0.152 0.000 0.878 19 N CB 0.246 38.575 38.487 -0.264 0.000 0.972 19 N HN 0.411 nan 8.380 nan 0.000 0.456 20 Y N -0.589 119.752 120.300 0.069 0.000 2.500 20 Y HA 0.276 4.817 4.550 -0.015 0.000 0.246 20 Y C 1.318 177.352 175.900 0.224 0.000 1.146 20 Y CA -0.201 57.920 58.100 0.036 0.000 1.230 20 Y CB 0.458 38.857 38.460 -0.103 0.000 1.214 20 Y HN 0.008 nan 8.280 nan 0.000 0.526 21 L N -0.237 121.222 121.223 0.394 0.000 2.552 21 L HA -0.002 4.329 4.340 -0.014 0.000 0.227 21 L C 0.267 177.300 176.870 0.272 0.000 1.146 21 L CA 0.800 55.880 54.840 0.401 0.000 0.858 21 L CB -0.079 42.166 42.059 0.310 0.000 0.969 21 L HN 0.159 nan 8.230 nan 0.000 0.451 22 D N 0.830 121.339 120.400 0.181 0.000 2.277 22 D HA 0.252 4.883 4.640 -0.014 0.000 0.250 22 D C 0.297 176.656 176.300 0.099 0.000 1.032 22 D CA -0.549 53.522 54.000 0.117 0.000 0.947 22 D CB 1.439 42.276 40.800 0.061 0.000 1.159 22 D HN -0.033 nan 8.370 nan 0.000 0.460 23 M N 0.638 120.273 119.600 0.058 0.000 2.252 23 M HA -0.148 4.323 4.480 -0.014 0.000 0.514 23 M C -0.399 175.853 176.300 -0.079 0.000 1.424 23 M CA 1.053 56.346 55.300 -0.012 0.000 0.728 23 M CB -0.181 32.391 32.600 -0.047 0.000 1.969 23 M HN 0.071 nan 8.290 nan 0.000 0.547 24 E N 2.820 122.897 120.200 -0.206 0.000 2.445 24 E HA 0.536 4.877 4.350 -0.014 0.000 0.273 24 E C -1.579 174.495 176.600 -0.878 0.000 0.961 24 E CA -0.748 55.416 56.400 -0.392 0.000 0.807 24 E CB 1.554 31.043 29.700 -0.351 0.000 1.362 24 E HN 0.649 nan 8.360 nan 0.000 0.453 25 Y N -0.172 119.670 120.300 -0.764 0.000 2.387 25 Y HA 0.484 5.025 4.550 -0.015 0.000 0.336 25 Y C -0.209 175.217 175.900 -0.790 0.000 1.067 25 Y CA -0.493 57.225 58.100 -0.637 0.000 1.114 25 Y CB 1.073 39.363 38.460 -0.283 0.000 1.208 25 Y HN 0.301 nan 8.280 nan 0.000 0.458 26 F N 0.162 120.235 119.950 0.205 0.000 2.593 26 F HA 0.850 5.370 4.527 -0.012 0.000 0.320 26 F C 0.486 176.430 175.800 0.240 0.000 1.060 26 F CA -1.075 57.043 58.000 0.196 0.000 0.940 26 F CB 2.172 41.262 39.000 0.149 0.000 1.268 26 F HN 0.544 nan 8.300 nan 0.000 0.475 27 G N -0.258 108.851 108.800 0.516 0.000 2.733 27 G HA2 0.634 4.585 3.960 -0.014 0.000 0.288 27 G HA3 0.634 4.585 3.960 -0.014 0.000 0.288 27 G C -1.735 173.390 174.900 0.376 0.000 1.373 27 G CA -0.775 44.619 45.100 0.489 0.000 0.895 27 G HN 0.504 nan 8.290 nan 0.000 0.479 28 T N 0.391 115.127 114.554 0.305 0.000 2.856 28 T HA 0.661 5.002 4.350 -0.014 0.000 0.283 28 T C -0.101 174.728 174.700 0.215 0.000 1.008 28 T CA -0.183 62.041 62.100 0.208 0.000 0.997 28 T CB 1.211 70.163 68.868 0.140 0.000 0.992 28 T HN 0.760 nan 8.240 nan 0.000 0.454 29 I N -1.448 119.221 120.570 0.165 0.000 3.174 29 I HA 0.893 5.054 4.170 -0.014 0.000 0.313 29 I C -0.954 175.245 176.117 0.138 0.000 1.155 29 I CA -0.865 60.519 61.300 0.140 0.000 0.977 29 I CB 2.515 40.560 38.000 0.076 0.000 1.248 29 I HN 0.435 nan 8.210 nan 0.000 0.453 30 S N 2.695 118.457 115.700 0.104 0.000 2.548 30 S HA 0.773 5.234 4.470 -0.014 0.000 0.286 30 S C -0.721 173.928 174.600 0.081 0.000 1.098 30 S CA -0.569 57.703 58.200 0.121 0.000 0.930 30 S CB 1.824 65.073 63.200 0.081 0.000 1.070 30 S HN 0.499 nan 8.310 nan 0.000 0.480 31 I N 1.638 122.301 120.570 0.155 0.000 2.619 31 I HA 0.694 4.855 4.170 -0.014 0.000 0.292 31 I C 0.351 176.631 176.117 0.273 0.000 1.100 31 I CA -0.356 60.962 61.300 0.031 0.000 1.043 31 I CB 1.856 39.632 38.000 -0.373 0.000 1.239 31 I HN 0.913 nan 8.210 nan 0.000 0.420 32 G N 3.957 112.902 108.800 0.241 0.000 2.756 32 G HA2 -0.104 3.848 3.960 -0.014 0.000 0.678 32 G HA3 -0.104 3.848 3.960 -0.014 0.000 0.678 32 G C -0.832 174.191 174.900 0.205 0.000 1.349 32 G CA -0.783 44.515 45.100 0.331 0.000 0.847 32 G HN 0.645 nan 8.290 nan 0.000 0.548 33 S N 2.443 118.250 115.700 0.180 0.000 2.756 33 S HA 0.694 5.155 4.470 -0.014 0.000 0.303 33 S C -2.181 172.475 174.600 0.093 0.000 1.135 33 S CA -0.633 57.637 58.200 0.117 0.000 1.066 33 S CB 2.707 65.968 63.200 0.102 0.000 1.008 33 S HN 0.812 nan 8.310 nan 0.000 0.482 34 P HA 0.257 nan 4.420 nan 0.000 0.272 34 P C -2.777 174.572 177.300 0.082 0.000 1.230 34 P CA -1.533 61.604 63.100 0.061 0.000 0.788 34 P CB -0.628 31.094 31.700 0.036 0.000 0.949 35 P HA 0.039 nan 4.420 nan 0.000 0.265 35 P C -0.613 176.730 177.300 0.072 0.000 1.193 35 P CA 0.594 63.747 63.100 0.088 0.000 0.765 35 P CB 0.472 32.208 31.700 0.060 0.000 0.823 36 Q N 2.315 122.193 119.800 0.130 0.000 2.341 36 Q HA 0.288 4.619 4.340 -0.014 0.000 0.268 36 Q C -0.211 175.719 176.000 -0.118 0.000 1.013 36 Q CA -0.702 55.122 55.803 0.035 0.000 0.798 36 Q CB 1.380 30.281 28.738 0.272 0.000 1.253 36 Q HN 0.416 nan 8.270 nan 0.000 0.457 37 N N 2.220 120.728 118.700 -0.320 0.000 2.530 37 N HA 0.449 5.180 4.740 -0.014 0.000 0.277 37 N C -1.017 174.065 175.510 -0.714 0.000 1.168 37 N CA 0.360 53.229 53.050 -0.302 0.000 0.979 37 N CB 0.760 39.155 38.487 -0.153 0.000 1.141 37 N HN 0.325 nan 8.380 nan 0.000 0.459 38 F N -0.727 119.229 119.950 0.010 0.000 2.591 38 F HA 0.256 4.774 4.527 -0.015 0.000 0.309 38 F C 0.280 176.079 175.800 -0.002 0.000 1.098 38 F CA -0.757 57.242 58.000 -0.002 0.000 0.937 38 F CB 1.767 40.743 39.000 -0.040 0.000 1.250 38 F HN 0.080 nan 8.300 nan 0.000 0.447 39 T N 3.444 118.099 114.554 0.170 0.000 2.743 39 T HA 0.618 4.959 4.350 -0.014 0.000 0.293 39 T C -0.429 174.356 174.700 0.142 0.000 0.945 39 T CA -0.503 61.672 62.100 0.125 0.000 1.030 39 T CB 0.821 69.704 68.868 0.026 0.000 0.912 39 T HN 0.531 nan 8.240 nan 0.000 0.483 40 V N 1.454 121.427 119.914 0.098 0.000 3.141 40 V HA 0.734 4.845 4.120 -0.014 0.000 0.312 40 V C -0.786 175.283 176.094 -0.042 0.000 1.157 40 V CA -1.346 60.918 62.300 -0.061 0.000 1.041 40 V CB 1.831 33.437 31.823 -0.362 0.000 1.071 40 V HN 0.782 nan 8.190 nan 0.000 0.441 41 I N 1.702 122.142 120.570 -0.217 0.000 2.354 41 I HA 0.427 4.588 4.170 -0.014 0.000 0.292 41 I C -0.978 174.940 176.117 -0.332 0.000 0.989 41 I CA -0.222 60.977 61.300 -0.167 0.000 1.188 41 I CB 1.484 39.321 38.000 -0.271 0.000 1.342 41 I HN 0.521 nan 8.210 nan 0.000 0.457 42 F N 4.221 124.122 119.950 -0.082 0.000 2.438 42 F HA 0.175 4.695 4.527 -0.013 0.000 0.360 42 F C 0.393 176.124 175.800 -0.115 0.000 1.118 42 F CA -0.243 57.688 58.000 -0.114 0.000 1.164 42 F CB 0.236 39.146 39.000 -0.150 0.000 1.131 42 F HN 0.379 nan 8.300 nan 0.000 0.527 43 D N 2.008 122.407 120.400 -0.003 0.000 2.453 43 D HA 0.135 4.766 4.640 -0.014 0.000 0.238 43 D C 0.902 177.254 176.300 0.087 0.000 1.088 43 D CA -0.415 53.620 54.000 0.057 0.000 0.854 43 D CB 1.046 41.903 40.800 0.094 0.000 1.076 43 D HN 0.518 nan 8.370 nan 0.000 0.533 44 T N 0.005 114.588 114.554 0.048 0.000 3.160 44 T HA 0.119 4.460 4.350 -0.014 0.000 0.257 44 T C 1.551 176.451 174.700 0.334 0.000 1.147 44 T CA 0.237 62.412 62.100 0.125 0.000 1.064 44 T CB 0.156 68.902 68.868 -0.203 0.000 0.949 44 T HN 0.315 nan 8.240 nan 0.000 0.526 45 G N 0.852 109.823 108.800 0.285 0.000 3.088 45 G HA2 0.414 4.365 3.960 -0.014 0.000 0.217 45 G HA3 0.414 4.365 3.960 -0.014 0.000 0.217 45 G C 0.365 175.552 174.900 0.478 0.000 1.159 45 G CA 0.150 45.471 45.100 0.368 0.000 0.760 45 G HN 0.767 nan 8.290 nan 0.000 0.550 46 S N -2.062 113.870 115.700 0.387 0.000 2.671 46 S HA 0.647 5.109 4.470 -0.014 0.000 0.277 46 S C -0.037 174.709 174.600 0.245 0.000 1.165 46 S CA -0.203 58.213 58.200 0.360 0.000 0.822 46 S CB 1.810 65.300 63.200 0.483 0.000 1.150 46 S HN -0.078 nan 8.310 nan 0.000 0.479 47 S N 0.110 115.922 115.700 0.186 0.000 2.787 47 S HA 0.365 4.827 4.470 -0.014 0.000 0.255 47 S C -0.344 174.312 174.600 0.093 0.000 1.051 47 S CA -0.419 57.860 58.200 0.131 0.000 1.124 47 S CB -0.289 62.975 63.200 0.106 0.000 1.104 47 S HN 0.708 nan 8.310 nan 0.000 0.623 48 N N 1.353 120.120 118.700 0.112 0.000 2.472 48 N HA 0.627 5.358 4.740 -0.014 0.000 0.289 48 N C -1.185 174.365 175.510 0.067 0.000 1.156 48 N CA -0.651 52.445 53.050 0.077 0.000 0.940 48 N CB 1.097 39.628 38.487 0.074 0.000 1.200 48 N HN 0.068 nan 8.380 nan 0.000 0.511 49 L N 2.608 123.838 121.223 0.013 0.000 2.313 49 L HA 0.677 5.008 4.340 -0.014 0.000 0.283 49 L C -1.536 175.342 176.870 0.013 0.000 1.013 49 L CA -0.545 54.250 54.840 -0.074 0.000 0.816 49 L CB 0.332 42.333 42.059 -0.096 0.000 1.236 49 L HN 0.650 nan 8.230 nan 0.000 0.419 50 W N 5.720 126.944 121.300 -0.126 0.000 3.213 50 W HA 0.739 5.391 4.660 -0.014 0.000 0.318 50 W C -1.962 174.490 176.519 -0.111 0.000 1.248 50 W CA -0.901 56.375 57.345 -0.115 0.000 1.187 50 W CB 0.805 30.180 29.460 -0.141 0.000 1.403 50 W HN 0.625 nan 8.180 nan 0.000 0.556 51 V N -1.810 118.212 119.914 0.180 0.000 3.159 51 V HA 0.686 4.798 4.120 -0.014 0.000 0.308 51 V C -2.929 173.379 176.094 0.357 0.000 1.190 51 V CA -3.043 59.224 62.300 -0.055 0.000 1.037 51 V CB 1.682 33.068 31.823 -0.727 0.000 1.060 51 V HN 0.316 nan 8.190 nan 0.000 0.437 52 P HA 0.238 nan 4.420 nan 0.000 0.268 52 P C -0.349 177.170 177.300 0.364 0.000 1.205 52 P CA 0.466 63.803 63.100 0.395 0.000 0.771 52 P CB 0.722 32.657 31.700 0.391 0.000 0.858 53 S N 2.086 117.988 115.700 0.338 0.000 2.585 53 S HA 0.120 4.582 4.470 -0.014 0.000 0.277 53 S C 1.224 175.998 174.600 0.290 0.000 1.241 53 S CA -0.669 57.746 58.200 0.359 0.000 1.041 53 S CB 0.613 64.023 63.200 0.351 0.000 0.987 53 S HN 0.256 nan 8.310 nan 0.000 0.512 54 V N 5.123 125.183 119.914 0.242 0.000 2.867 54 V HA -0.044 4.067 4.120 -0.014 0.000 0.260 54 V C 0.880 176.961 176.094 -0.020 0.000 1.099 54 V CA 1.640 63.981 62.300 0.068 0.000 1.122 54 V CB -0.935 30.847 31.823 -0.069 0.000 0.708 54 V HN 0.962 nan 8.190 nan 0.000 0.490 55 Y N -0.933 119.413 120.300 0.076 0.000 2.546 55 Y HA 0.173 4.715 4.550 -0.015 0.000 0.287 55 Y C 1.622 177.555 175.900 0.054 0.000 1.158 55 Y CA 0.453 58.585 58.100 0.054 0.000 1.307 55 Y CB -0.378 38.110 38.460 0.046 0.000 1.036 55 Y HN 0.355 nan 8.280 nan 0.000 0.532 56 c N 2.364 121.080 118.600 0.193 0.000 2.442 56 c HA 0.217 4.779 4.570 -0.014 0.000 0.362 56 c C 1.637 175.789 174.090 0.104 0.000 1.242 56 c CA 0.339 56.751 56.329 0.138 0.000 1.741 56 c CB -1.157 41.442 42.510 0.148 0.000 2.378 56 c HN 0.569 nan 8.230 nan 0.000 0.549 57 T N 1.950 116.551 114.554 0.079 0.000 3.145 57 T HA 0.150 4.491 4.350 -0.014 0.000 0.255 57 T C 0.660 175.394 174.700 0.057 0.000 1.039 57 T CA 0.106 62.239 62.100 0.056 0.000 0.928 57 T CB -0.153 68.738 68.868 0.039 0.000 1.029 57 T HN 0.720 nan 8.240 nan 0.000 0.554 58 S N 2.130 117.872 115.700 0.070 0.000 2.572 58 S HA 0.207 4.669 4.470 -0.014 0.000 0.279 58 S C -1.424 173.226 174.600 0.083 0.000 1.341 58 S CA -1.096 57.146 58.200 0.071 0.000 1.043 58 S CB 0.938 64.185 63.200 0.078 0.000 0.887 58 S HN 0.049 nan 8.310 nan 0.000 0.516 59 P HA -0.033 nan 4.420 nan 0.000 0.218 59 P C 1.201 178.556 177.300 0.092 0.000 1.148 59 P CA 1.522 64.660 63.100 0.064 0.000 0.822 59 P CB -0.058 31.671 31.700 0.048 0.000 0.784 60 A N -1.572 121.326 122.820 0.130 0.000 2.070 60 A HA -0.187 4.125 4.320 -0.014 0.000 0.220 60 A C 2.156 179.913 177.584 0.287 0.000 1.159 60 A CA 1.425 53.582 52.037 0.200 0.000 0.656 60 A CB -1.638 17.520 19.000 0.262 0.000 0.800 60 A HN 0.241 nan 8.150 nan 0.000 0.453 61 c N -1.098 117.655 118.600 0.255 0.000 2.533 61 c HA 0.115 4.676 4.570 -0.014 0.000 0.272 61 c C 2.423 176.653 174.090 0.234 0.000 1.371 61 c CA 0.449 56.955 56.329 0.295 0.000 1.758 61 c CB -0.846 41.802 42.510 0.230 0.000 1.972 61 c HN 0.612 nan 8.230 nan 0.000 0.522 62 K N 1.102 121.587 120.400 0.142 0.000 2.211 62 K HA -0.133 4.178 4.320 -0.014 0.000 0.204 62 K C 1.689 178.309 176.600 0.033 0.000 1.047 62 K CA 1.891 58.223 56.287 0.075 0.000 0.935 62 K CB -0.236 32.288 32.500 0.040 0.000 0.728 62 K HN 0.683 nan 8.250 nan 0.000 0.452 63 T N -2.102 112.455 114.554 0.005 0.000 3.107 63 T HA 0.069 4.411 4.350 -0.014 0.000 0.249 63 T C 0.139 174.653 174.700 -0.309 0.000 1.096 63 T CA -0.159 61.844 62.100 -0.162 0.000 1.012 63 T CB -0.159 68.552 68.868 -0.261 0.000 0.977 63 T HN 0.075 nan 8.240 nan 0.000 0.527 64 H N 0.501 119.524 119.070 -0.078 0.000 2.737 64 H HA 0.662 5.209 4.556 -0.015 0.000 0.358 64 H C -0.211 175.135 175.328 0.031 0.000 1.187 64 H CA -0.739 55.276 56.048 -0.055 0.000 1.221 64 H CB 1.380 31.131 29.762 -0.018 0.000 1.799 64 H HN 0.025 nan 8.280 nan 0.000 0.568 65 S N 1.346 117.164 115.700 0.196 0.000 2.531 65 S HA 0.315 4.776 4.470 -0.014 0.000 0.279 65 S C -0.064 174.787 174.600 0.420 0.000 1.305 65 S CA -0.457 57.816 58.200 0.121 0.000 1.058 65 S CB 0.143 63.241 63.200 -0.170 0.000 0.899 65 S HN 0.366 nan 8.310 nan 0.000 0.493 66 R N 1.435 122.156 120.500 0.369 0.000 2.534 66 R HA 0.336 4.667 4.340 -0.014 0.000 0.301 66 R C -1.002 175.610 176.300 0.521 0.000 0.961 66 R CA -0.705 55.667 56.100 0.454 0.000 0.871 66 R CB 1.253 31.709 30.300 0.260 0.000 1.170 66 R HN 0.537 nan 8.270 nan 0.000 0.446 67 F N 2.479 122.698 119.950 0.448 0.000 2.538 67 F HA 0.004 4.522 4.527 -0.014 0.000 0.371 67 F C 0.251 176.179 175.800 0.214 0.000 1.087 67 F CA 0.390 58.626 58.000 0.392 0.000 1.250 67 F CB 0.681 39.817 39.000 0.226 0.000 1.110 67 F HN 0.383 nan 8.300 nan 0.000 0.570 68 Q N 8.452 127.864 119.800 -0.647 0.000 2.508 68 Q HA 0.302 4.634 4.340 -0.014 0.000 0.247 68 Q C -2.039 173.430 176.000 -0.884 0.000 1.047 68 Q CA -1.979 53.503 55.803 -0.534 0.000 0.783 68 Q CB 1.478 30.048 28.738 -0.281 0.000 1.172 68 Q HN 0.384 nan 8.270 nan 0.000 0.515 69 P HA -0.243 nan 4.420 nan 0.000 0.216 69 P C 1.107 178.189 177.300 -0.364 0.000 1.153 69 P CA 1.646 64.259 63.100 -0.812 0.000 0.858 69 P CB 0.214 31.406 31.700 -0.847 0.000 0.789 70 S N -1.419 114.156 115.700 -0.207 0.000 2.442 70 S HA -0.154 4.307 4.470 -0.014 0.000 0.236 70 S C 1.772 176.332 174.600 -0.066 0.000 1.007 70 S CA 0.857 59.013 58.200 -0.074 0.000 0.965 70 S CB -0.949 62.227 63.200 -0.040 0.000 0.773 70 S HN 0.101 nan 8.310 nan 0.000 0.504 71 Q N 1.015 120.739 119.800 -0.127 0.000 2.425 71 Q HA 0.291 4.622 4.340 -0.014 0.000 0.204 71 Q C 0.411 176.395 176.000 -0.026 0.000 0.933 71 Q CA 0.215 55.971 55.803 -0.078 0.000 0.939 71 Q CB 0.280 28.954 28.738 -0.106 0.000 1.044 71 Q HN 0.568 nan 8.270 nan 0.000 0.513 72 S N 0.439 116.137 115.700 -0.004 0.000 2.438 72 S HA 0.214 4.675 4.470 -0.014 0.000 0.316 72 S C 1.061 175.759 174.600 0.165 0.000 1.084 72 S CA -0.268 58.004 58.200 0.120 0.000 1.107 72 S CB 0.926 64.280 63.200 0.257 0.000 0.981 72 S HN 0.244 nan 8.310 nan 0.000 0.466 73 S N 3.082 118.862 115.700 0.132 0.000 2.447 73 S HA -0.100 4.361 4.470 -0.014 0.000 0.233 73 S C 1.430 176.118 174.600 0.146 0.000 1.006 73 S CA 1.226 59.499 58.200 0.122 0.000 0.957 73 S CB -0.829 62.422 63.200 0.085 0.000 0.773 73 S HN 0.878 nan 8.310 nan 0.000 0.507 74 T N -2.180 112.483 114.554 0.180 0.000 3.122 74 T HA 0.257 4.599 4.350 -0.014 0.000 0.250 74 T C 0.048 174.882 174.700 0.223 0.000 1.067 74 T CA -0.655 61.546 62.100 0.168 0.000 0.966 74 T CB -0.661 68.293 68.868 0.142 0.000 1.002 74 T HN 0.450 nan 8.240 nan 0.000 0.542 75 Y N 3.189 123.593 120.300 0.173 0.000 2.304 75 Y HA 0.506 5.047 4.550 -0.015 0.000 0.327 75 Y C 0.119 176.101 175.900 0.136 0.000 1.209 75 Y CA -0.566 57.663 58.100 0.215 0.000 1.299 75 Y CB 0.928 39.575 38.460 0.312 0.000 1.249 75 Y HN 0.319 nan 8.280 nan 0.000 0.519 76 S N 4.674 119.894 115.700 -0.800 0.000 2.570 76 S HA 0.406 4.867 4.470 -0.014 0.000 0.270 76 S C -1.618 172.476 174.600 -0.844 0.000 1.149 76 S CA -1.162 56.687 58.200 -0.586 0.000 0.837 76 S CB 1.841 64.896 63.200 -0.242 0.000 1.124 76 S HN 0.770 nan 8.310 nan 0.000 0.465 77 Q N 1.079 120.623 119.800 -0.426 0.000 2.348 77 Q HA 0.431 4.762 4.340 -0.014 0.000 0.265 77 Q C -1.911 173.992 176.000 -0.162 0.000 0.998 77 Q CA -2.307 53.336 55.803 -0.266 0.000 0.831 77 Q CB 1.437 30.133 28.738 -0.069 0.000 1.251 77 Q HN 0.557 nan 8.270 nan 0.000 0.456 78 P HA -0.055 nan 4.420 nan 0.000 0.218 78 P C 0.485 177.742 177.300 -0.071 0.000 1.149 78 P CA 1.381 64.418 63.100 -0.106 0.000 0.817 78 P CB 0.392 32.027 31.700 -0.108 0.000 0.785 79 G N -2.451 106.313 108.800 -0.061 0.000 2.352 79 G HA2 -0.162 3.790 3.960 -0.014 0.000 0.204 79 G HA3 -0.162 3.790 3.960 -0.014 0.000 0.204 79 G C 0.132 175.013 174.900 -0.031 0.000 1.004 79 G CA -0.123 44.953 45.100 -0.040 0.000 0.648 79 G HN 0.522 nan 8.290 nan 0.000 0.491 80 Q N 1.640 121.422 119.800 -0.030 0.000 2.299 80 Q HA 0.643 4.974 4.340 -0.014 0.000 0.246 80 Q C 0.378 176.384 176.000 0.010 0.000 0.935 80 Q CA 0.360 56.155 55.803 -0.014 0.000 0.887 80 Q CB 1.646 30.376 28.738 -0.012 0.000 1.223 80 Q HN 0.848 nan 8.270 nan 0.000 0.439 81 S N 1.339 117.047 115.700 0.013 0.000 2.745 81 S HA 0.824 5.286 4.470 -0.014 0.000 0.292 81 S C -0.372 174.290 174.600 0.104 0.000 1.127 81 S CA -0.685 57.531 58.200 0.026 0.000 1.007 81 S CB 0.812 63.979 63.200 -0.056 0.000 1.165 81 S HN 0.699 nan 8.310 nan 0.000 0.544 82 F N -1.787 118.115 119.950 -0.080 0.000 2.662 82 F HA 0.838 5.356 4.527 -0.014 0.000 0.312 82 F C -0.904 174.833 175.800 -0.106 0.000 1.113 82 F CA -0.750 57.198 58.000 -0.087 0.000 0.951 82 F CB 1.479 40.429 39.000 -0.084 0.000 1.344 82 F HN 0.708 nan 8.300 nan 0.000 0.462 83 S N 2.425 118.094 115.700 -0.053 0.000 2.592 83 S HA 0.734 5.196 4.470 -0.014 0.000 0.275 83 S C -1.219 173.373 174.600 -0.012 0.000 1.169 83 S CA -0.635 57.447 58.200 -0.197 0.000 0.958 83 S CB 0.789 63.877 63.200 -0.187 0.000 1.095 83 S HN 1.029 nan 8.310 nan 0.000 0.471 84 I N 1.241 121.770 120.570 -0.068 0.000 2.740 84 I HA 0.738 4.899 4.170 -0.014 0.000 0.303 84 I C -0.988 174.955 176.117 -0.290 0.000 1.044 84 I CA -0.756 60.442 61.300 -0.170 0.000 1.064 84 I CB 2.095 39.955 38.000 -0.233 0.000 1.249 84 I HN 0.405 nan 8.210 nan 0.000 0.433 85 Q N 3.057 122.655 119.800 -0.336 0.000 2.323 85 Q HA 0.366 4.697 4.340 -0.014 0.000 0.271 85 Q C -1.505 174.321 176.000 -0.290 0.000 1.048 85 Q CA -0.465 55.196 55.803 -0.237 0.000 0.792 85 Q CB 2.441 31.125 28.738 -0.089 0.000 1.280 85 Q HN 0.851 nan 8.270 nan 0.000 0.441 86 Y N -0.149 120.219 120.300 0.113 0.000 2.584 86 Y HA 0.273 4.815 4.550 -0.014 0.000 0.254 86 Y C 1.374 177.346 175.900 0.119 0.000 1.177 86 Y CA 0.485 58.691 58.100 0.176 0.000 1.216 86 Y CB 1.195 39.831 38.460 0.294 0.000 1.172 86 Y HN 0.937 nan 8.280 nan 0.000 0.529 87 G N -0.030 108.875 108.800 0.176 0.000 2.213 87 G HA2 -0.282 3.669 3.960 -0.014 0.000 0.226 87 G HA3 -0.282 3.669 3.960 -0.014 0.000 0.226 87 G C 0.732 175.694 174.900 0.102 0.000 0.992 87 G CA 0.507 45.678 45.100 0.118 0.000 0.632 87 G HN 0.425 nan 8.290 nan 0.000 0.511 88 T N -2.287 112.341 114.554 0.123 0.000 3.442 88 T HA 0.666 5.007 4.350 -0.014 0.000 0.295 88 T C 0.700 175.449 174.700 0.082 0.000 1.007 88 T CA 0.881 63.039 62.100 0.096 0.000 0.962 88 T CB 0.850 69.778 68.868 0.100 0.000 1.187 88 T HN 2.271 nan 8.240 nan 0.000 0.490 89 G N 1.194 110.031 108.800 0.062 0.000 2.453 89 G HA2 0.338 4.289 3.960 -0.014 0.000 0.665 89 G HA3 0.338 4.289 3.960 -0.014 0.000 0.665 89 G C -0.590 174.308 174.900 -0.003 0.000 1.411 89 G CA -0.464 44.652 45.100 0.026 0.000 0.889 89 G HN 1.076 nan 8.290 nan 0.000 0.651 90 S N -0.145 115.526 115.700 -0.048 0.000 2.610 90 S HA 0.810 5.272 4.470 -0.014 0.000 0.273 90 S C -0.349 174.162 174.600 -0.148 0.000 1.274 90 S CA -0.708 57.430 58.200 -0.103 0.000 1.023 90 S CB 2.088 65.221 63.200 -0.111 0.000 0.962 90 S HN 1.592 nan 8.310 nan 0.000 0.523 91 L N 2.021 123.113 121.223 -0.218 0.000 2.376 91 L HA 0.676 5.007 4.340 -0.014 0.000 0.275 91 L C -0.682 175.939 176.870 -0.415 0.000 0.987 91 L CA 0.148 54.804 54.840 -0.306 0.000 0.828 91 L CB 1.804 43.628 42.059 -0.393 0.000 1.249 91 L HN 0.934 nan 8.230 nan 0.000 0.409 92 S N 2.022 117.427 115.700 -0.491 0.000 2.599 92 S HA 1.023 5.485 4.470 -0.014 0.000 0.294 92 S C -0.183 173.908 174.600 -0.849 0.000 1.094 92 S CA -0.111 57.622 58.200 -0.779 0.000 0.931 92 S CB 1.945 64.858 63.200 -0.477 0.000 1.093 92 S HN 1.013 nan 8.310 nan 0.000 0.488 93 G N 0.194 108.272 108.800 -1.204 0.000 2.450 93 G HA2 0.508 4.459 3.960 -0.014 0.000 0.273 93 G HA3 0.508 4.459 3.960 -0.014 0.000 0.273 93 G C -1.836 172.881 174.900 -0.304 0.000 1.221 93 G CA -0.239 44.528 45.100 -0.556 0.000 0.900 93 G HN 0.920 nan 8.290 nan 0.000 0.483 94 I N -1.615 119.037 120.570 0.136 0.000 2.957 94 I HA 0.797 4.959 4.170 -0.014 0.000 0.310 94 I C -0.604 175.696 176.117 0.305 0.000 1.063 94 I CA -1.467 59.945 61.300 0.187 0.000 1.033 94 I CB 1.772 39.799 38.000 0.044 0.000 1.230 94 I HN 0.382 nan 8.210 nan 0.000 0.447 95 I N 2.540 123.181 120.570 0.118 0.000 2.385 95 I HA 0.641 4.803 4.170 -0.014 0.000 0.294 95 I C 0.650 176.634 176.117 -0.222 0.000 0.988 95 I CA 0.002 61.240 61.300 -0.103 0.000 1.265 95 I CB 0.614 38.554 38.000 -0.100 0.000 1.388 95 I HN 0.928 nan 8.210 nan 0.000 0.480 96 G N 3.843 112.316 108.800 -0.546 0.000 2.630 96 G HA2 0.800 4.752 3.960 -0.014 0.000 0.296 96 G HA3 0.800 4.752 3.960 -0.014 0.000 0.296 96 G C -1.575 172.893 174.900 -0.720 0.000 1.285 96 G CA -0.595 44.162 45.100 -0.571 0.000 0.958 96 G HN 0.750 nan 8.290 nan 0.000 0.479 97 A N 0.332 122.887 122.820 -0.441 0.000 2.393 97 A HA 0.846 5.158 4.320 -0.014 0.000 0.306 97 A C -1.144 176.496 177.584 0.093 0.000 1.050 97 A CA -0.490 51.472 52.037 -0.124 0.000 0.724 97 A CB 2.264 21.167 19.000 -0.161 0.000 1.248 97 A HN 0.719 nan 8.150 nan 0.000 0.424 98 D N -0.273 120.292 120.400 0.275 0.000 2.804 98 D HA 0.155 4.787 4.640 -0.014 0.000 0.309 98 D C -1.278 175.109 176.300 0.144 0.000 1.311 98 D CA -0.207 53.951 54.000 0.263 0.000 0.765 98 D CB 0.921 41.995 40.800 0.457 0.000 1.293 98 D HN 0.726 nan 8.370 nan 0.000 0.434 99 Q N 0.489 120.354 119.800 0.109 0.000 2.288 99 Q HA 0.561 4.892 4.340 -0.014 0.000 0.258 99 Q C -0.833 175.165 176.000 -0.004 0.000 0.957 99 Q CA -0.500 55.332 55.803 0.048 0.000 0.919 99 Q CB 1.482 30.255 28.738 0.058 0.000 1.185 99 Q HN 0.071 nan 8.270 nan 0.000 0.408 100 V N 2.812 122.700 119.914 -0.043 0.000 2.448 100 V HA 0.363 4.474 4.120 -0.014 0.000 0.295 100 V C -0.491 175.578 176.094 -0.042 0.000 1.025 100 V CA -0.627 61.618 62.300 -0.092 0.000 0.859 100 V CB 1.840 33.569 31.823 -0.157 0.000 0.988 100 V HN 0.884 nan 8.190 nan 0.000 0.431 101 S N 3.547 119.240 115.700 -0.011 0.000 2.472 101 S HA 0.707 5.168 4.470 -0.014 0.000 0.303 101 S C -0.475 174.155 174.600 0.049 0.000 1.099 101 S CA -0.570 57.641 58.200 0.018 0.000 1.077 101 S CB 1.806 65.028 63.200 0.037 0.000 1.031 101 S HN 0.467 nan 8.310 nan 0.000 0.487 102 V N 2.951 122.901 119.914 0.059 0.000 2.385 102 V HA 0.329 4.441 4.120 -0.014 0.000 0.277 102 V C -0.227 175.944 176.094 0.128 0.000 1.012 102 V CA -0.789 61.590 62.300 0.132 0.000 0.832 102 V CB 0.792 32.701 31.823 0.144 0.000 1.028 102 V HN 0.998 nan 8.190 nan 0.000 0.436 103 E N 3.706 123.981 120.200 0.125 0.000 1.484 103 E HA -0.159 4.182 4.350 -0.014 0.000 0.248 103 E C 1.255 177.911 176.600 0.095 0.000 1.281 103 E CA 1.734 58.197 56.400 0.105 0.000 0.833 103 E CB -0.971 28.795 29.700 0.109 0.000 0.898 103 E HN 1.371 nan 8.360 nan 0.000 0.297 104 G N 1.557 110.401 108.800 0.072 0.000 2.308 104 G HA2 -0.271 3.681 3.960 -0.014 0.000 0.221 104 G HA3 -0.271 3.681 3.960 -0.014 0.000 0.221 104 G C 0.149 175.079 174.900 0.050 0.000 1.032 104 G CA -0.038 45.099 45.100 0.062 0.000 0.623 104 G HN 0.460 nan 8.290 nan 0.000 0.506 105 L N 1.126 122.376 121.223 0.044 0.000 2.334 105 L HA 0.766 5.097 4.340 -0.014 0.000 0.273 105 L C -0.351 176.519 176.870 0.001 0.000 1.013 105 L CA -0.761 54.087 54.840 0.014 0.000 0.816 105 L CB 2.351 44.401 42.059 -0.014 0.000 1.278 105 L HN 0.078 nan 8.230 nan 0.000 0.431 106 T N 1.468 116.018 114.554 -0.007 0.000 2.949 106 T HA 0.377 4.718 4.350 -0.014 0.000 0.300 106 T C -0.479 174.208 174.700 -0.021 0.000 0.988 106 T CA -0.376 61.719 62.100 -0.008 0.000 0.993 106 T CB 1.759 70.633 68.868 0.010 0.000 0.984 106 T HN 0.153 nan 8.240 nan 0.000 0.442 107 V N 4.630 124.523 119.914 -0.035 0.000 2.432 107 V HA 0.467 4.578 4.120 -0.014 0.000 0.275 107 V C 0.561 176.645 176.094 -0.016 0.000 1.043 107 V CA -0.725 61.552 62.300 -0.039 0.000 0.925 107 V CB 1.202 32.989 31.823 -0.060 0.000 0.985 107 V HN 0.763 nan 8.190 nan 0.000 0.466 108 V N 2.593 122.502 119.914 -0.008 0.000 2.539 108 V HA 0.915 5.026 4.120 -0.014 0.000 0.292 108 V C 1.049 177.147 176.094 0.007 0.000 1.045 108 V CA 0.288 62.593 62.300 0.008 0.000 0.945 108 V CB 0.743 32.572 31.823 0.009 0.000 0.993 108 V HN 1.431 nan 8.190 nan 0.000 0.464 109 G N 2.254 111.066 108.800 0.021 0.000 2.155 109 G HA2 -0.305 3.647 3.960 -0.014 0.000 0.257 109 G HA3 -0.305 3.647 3.960 -0.014 0.000 0.257 109 G C 0.251 175.162 174.900 0.020 0.000 0.983 109 G CA 0.659 45.767 45.100 0.012 0.000 0.676 109 G HN 1.538 nan 8.290 nan 0.000 0.528 110 Q N 0.785 120.610 119.800 0.040 0.000 2.300 110 Q HA 0.458 4.789 4.340 -0.014 0.000 0.280 110 Q C 0.573 176.657 176.000 0.141 0.000 1.033 110 Q CA 0.568 56.405 55.803 0.056 0.000 0.903 110 Q CB 0.312 29.069 28.738 0.031 0.000 1.195 110 Q HN 0.606 nan 8.270 nan 0.000 0.386 111 Q N 3.231 123.077 119.800 0.075 0.000 2.230 111 Q HA 0.600 4.932 4.340 -0.014 0.000 0.253 111 Q C -0.927 175.123 176.000 0.083 0.000 0.919 111 Q CA -0.574 55.231 55.803 0.003 0.000 0.908 111 Q CB 1.078 29.764 28.738 -0.085 0.000 1.245 111 Q HN 0.662 nan 8.270 nan 0.000 0.437 112 F N -2.172 117.688 119.950 -0.151 0.000 2.711 112 F HA 0.747 5.265 4.527 -0.014 0.000 0.313 112 F C -0.419 175.228 175.800 -0.255 0.000 1.141 112 F CA -1.380 56.497 58.000 -0.205 0.000 0.941 112 F CB 0.616 39.479 39.000 -0.227 0.000 1.349 112 F HN 0.471 nan 8.300 nan 0.000 0.464 113 G N 0.056 108.677 108.800 -0.299 0.000 2.377 113 G HA2 0.544 4.495 3.960 -0.014 0.000 0.299 113 G HA3 0.544 4.495 3.960 -0.014 0.000 0.299 113 G C -1.458 173.467 174.900 0.041 0.000 1.150 113 G CA -0.689 44.012 45.100 -0.665 0.000 0.847 113 G HN 0.687 nan 8.290 nan 0.000 0.501 114 E N 1.179 121.558 120.200 0.297 0.000 2.183 114 E HA 0.266 4.607 4.350 -0.014 0.000 0.250 114 E C -0.030 176.853 176.600 0.473 0.000 0.901 114 E CA -0.406 56.228 56.400 0.391 0.000 0.741 114 E CB 1.205 31.098 29.700 0.321 0.000 1.182 114 E HN 0.521 nan 8.360 nan 0.000 0.425 115 S N 1.024 116.991 115.700 0.446 0.000 2.549 115 S HA 0.176 4.637 4.470 -0.014 0.000 0.279 115 S C 0.705 175.370 174.600 0.109 0.000 1.321 115 S CA -0.686 57.643 58.200 0.215 0.000 1.054 115 S CB 1.419 64.621 63.200 0.003 0.000 0.899 115 S HN 0.250 nan 8.310 nan 0.000 0.497 116 V N 1.697 121.603 119.914 -0.014 0.000 3.090 116 V HA 0.099 4.210 4.120 -0.014 0.000 0.237 116 V C 1.461 177.537 176.094 -0.030 0.000 1.209 116 V CA 0.818 63.128 62.300 0.015 0.000 1.209 116 V CB -0.620 31.206 31.823 0.005 0.000 0.971 116 V HN 1.067 nan 8.190 nan 0.000 0.477 117 T N -0.048 114.442 114.554 -0.107 0.000 2.795 117 T HA 0.159 4.500 4.350 -0.014 0.000 0.314 117 T C 0.126 174.774 174.700 -0.087 0.000 1.069 117 T CA -0.175 61.865 62.100 -0.101 0.000 1.071 117 T CB 0.696 69.477 68.868 -0.146 0.000 0.988 117 T HN 0.285 nan 8.240 nan 0.000 0.543 118 E N 2.883 123.049 120.200 -0.057 0.000 2.729 118 E HA 0.035 4.377 4.350 -0.014 0.000 0.246 118 E C -1.294 175.264 176.600 -0.069 0.000 0.984 118 E CA -1.586 54.795 56.400 -0.032 0.000 0.951 118 E CB 0.465 30.157 29.700 -0.013 0.000 0.914 118 E HN 0.493 nan 8.360 nan 0.000 0.509 119 P HA 0.146 nan 4.420 nan 0.000 0.240 119 P C -0.175 177.090 177.300 -0.059 0.000 1.190 119 P CA 0.696 63.682 63.100 -0.190 0.000 0.781 119 P CB 0.399 31.860 31.700 -0.397 0.000 0.931 120 G N 0.731 109.557 108.800 0.044 0.000 2.841 120 G HA2 -0.154 3.797 3.960 -0.014 0.000 0.684 120 G HA3 -0.154 3.797 3.960 -0.014 0.000 0.684 120 G C 0.249 175.240 174.900 0.153 0.000 1.273 120 G CA -0.146 45.010 45.100 0.094 0.000 0.811 120 G HN 0.136 nan 8.290 nan 0.000 0.631 121 Q N 0.281 120.150 119.800 0.115 0.000 2.096 121 Q HA -0.234 4.098 4.340 -0.014 0.000 0.208 121 Q C 2.764 178.842 176.000 0.130 0.000 0.993 121 Q CA 3.236 59.104 55.803 0.109 0.000 0.862 121 Q CB -0.230 28.553 28.738 0.074 0.000 0.915 121 Q HN 1.096 nan 8.270 nan 0.000 0.416 122 T N -1.507 113.130 114.554 0.140 0.000 2.929 122 T HA -0.155 4.186 4.350 -0.014 0.000 0.271 122 T C 1.421 176.234 174.700 0.188 0.000 1.085 122 T CA 0.869 63.053 62.100 0.141 0.000 1.125 122 T CB -0.532 68.421 68.868 0.143 0.000 0.874 122 T HN 0.328 nan 8.240 nan 0.000 0.494 123 F N 1.800 121.791 119.950 0.069 0.000 2.333 123 F HA 0.048 4.566 4.527 -0.015 0.000 0.300 123 F C 2.233 178.117 175.800 0.141 0.000 1.083 123 F CA -0.150 57.881 58.000 0.052 0.000 1.395 123 F CB -0.701 38.301 39.000 0.003 0.000 1.056 123 F HN 0.060 nan 8.300 nan 0.000 0.529 124 V N 0.344 120.310 119.914 0.086 0.000 2.380 124 V HA -0.294 3.818 4.120 -0.014 0.000 0.251 124 V C 1.357 177.358 176.094 -0.155 0.000 1.063 124 V CA 2.722 65.017 62.300 -0.008 0.000 1.055 124 V CB -0.402 31.434 31.823 0.021 0.000 0.657 124 V HN 0.314 nan 8.190 nan 0.000 0.455 125 D N -0.275 120.050 120.400 -0.124 0.000 2.402 125 D HA 0.297 4.929 4.640 -0.014 0.000 0.216 125 D C 0.624 176.815 176.300 -0.183 0.000 1.128 125 D CA 0.624 54.527 54.000 -0.161 0.000 0.833 125 D CB 0.388 41.144 40.800 -0.073 0.000 0.971 125 D HN 0.516 nan 8.370 nan 0.000 0.503 126 A N 0.984 123.659 122.820 -0.241 0.000 2.498 126 A HA 0.007 4.318 4.320 -0.014 0.000 0.239 126 A C 1.100 178.484 177.584 -0.333 0.000 1.068 126 A CA 0.133 52.032 52.037 -0.229 0.000 0.766 126 A CB 0.405 19.112 19.000 -0.489 0.000 1.003 126 A HN 0.040 nan 8.150 nan 0.000 0.497 127 E N 0.537 120.616 120.200 -0.203 0.000 2.502 127 E HA 0.089 4.431 4.350 -0.014 0.000 0.194 127 E C -0.428 175.822 176.600 -0.583 0.000 1.062 127 E CA 0.149 56.312 56.400 -0.394 0.000 0.867 127 E CB -0.157 29.325 29.700 -0.363 0.000 0.888 127 E HN 0.699 nan 8.360 nan 0.000 0.510 128 F N -2.317 117.374 119.950 -0.431 0.000 2.598 128 F HA 0.469 4.988 4.527 -0.013 0.000 0.327 128 F C 0.460 176.311 175.800 0.084 0.000 1.057 128 F CA -1.114 56.724 58.000 -0.270 0.000 0.957 128 F CB 1.210 40.136 39.000 -0.124 0.000 1.278 128 F HN -0.362 nan 8.300 nan 0.000 0.484 129 D N 0.398 120.917 120.400 0.198 0.000 2.431 129 D HA 0.277 4.908 4.640 -0.014 0.000 0.235 129 D C 0.727 177.088 176.300 0.103 0.000 0.980 129 D CA 0.872 55.014 54.000 0.236 0.000 0.912 129 D CB 0.842 41.857 40.800 0.359 0.000 1.056 129 D HN 0.772 nan 8.370 nan 0.000 0.494 130 G N -0.161 108.593 108.800 -0.078 0.000 2.975 130 G HA2 0.673 4.624 3.960 -0.014 0.000 0.291 130 G HA3 0.673 4.624 3.960 -0.014 0.000 0.291 130 G C -1.435 173.030 174.900 -0.724 0.000 1.334 130 G CA -0.562 44.011 45.100 -0.877 0.000 0.843 130 G HN -0.011 nan 8.290 nan 0.000 0.548 131 I N -0.069 119.790 120.570 -1.184 0.000 2.647 131 I HA 0.451 4.612 4.170 -0.014 0.000 0.295 131 I C -1.161 174.604 176.117 -0.587 0.000 1.078 131 I CA -0.668 60.182 61.300 -0.749 0.000 1.048 131 I CB 2.693 40.322 38.000 -0.620 0.000 1.239 131 I HN 0.284 nan 8.210 nan 0.000 0.421 132 L N 5.000 125.934 121.223 -0.482 0.000 2.366 132 L HA 0.613 4.945 4.340 -0.014 0.000 0.266 132 L C 0.279 177.037 176.870 -0.187 0.000 1.010 132 L CA -0.308 54.312 54.840 -0.368 0.000 0.879 132 L CB 0.942 42.668 42.059 -0.555 0.000 1.228 132 L HN 0.750 nan 8.230 nan 0.000 0.439 133 G N 4.083 112.849 108.800 -0.057 0.000 2.398 133 G HA2 0.336 4.288 3.960 -0.014 0.000 0.246 133 G HA3 0.336 4.288 3.960 -0.014 0.000 0.246 133 G C 0.183 175.118 174.900 0.058 0.000 1.289 133 G CA -0.352 44.777 45.100 0.049 0.000 0.869 133 G HN 0.720 nan 8.290 nan 0.000 0.543 134 L N 2.615 123.887 121.223 0.081 0.000 3.014 134 L HA 0.285 4.616 4.340 -0.014 0.000 0.263 134 L C 1.605 178.690 176.870 0.358 0.000 1.207 134 L CA -0.300 54.575 54.840 0.059 0.000 1.017 134 L CB 0.315 42.200 42.059 -0.289 0.000 1.360 134 L HN 0.641 nan 8.230 nan 0.000 0.560 135 G N -1.180 107.817 108.800 0.329 0.000 2.535 135 G HA2 0.233 4.185 3.960 -0.014 0.000 0.282 135 G HA3 0.233 4.185 3.960 -0.014 0.000 0.282 135 G C -0.887 174.101 174.900 0.146 0.000 1.350 135 G CA -0.309 44.994 45.100 0.339 0.000 1.039 135 G HN -0.105 nan 8.290 nan 0.000 0.509 136 Y N 0.517 120.785 120.300 -0.053 0.000 2.357 136 Y HA 0.198 4.739 4.550 -0.015 0.000 0.340 136 Y C -0.665 175.219 175.900 -0.027 0.000 1.260 136 Y CA -1.435 56.624 58.100 -0.069 0.000 1.425 136 Y CB 0.957 39.302 38.460 -0.191 0.000 1.326 136 Y HN 0.263 nan 8.280 nan 0.000 0.580 137 P HA -0.185 nan 4.420 nan 0.000 0.222 137 P C 1.233 178.557 177.300 0.040 0.000 1.147 137 P CA 1.952 65.099 63.100 0.079 0.000 0.790 137 P CB 0.007 31.747 31.700 0.066 0.000 0.780 138 S N -0.880 114.837 115.700 0.030 0.000 2.469 138 S HA -0.104 4.357 4.470 -0.014 0.000 0.238 138 S C 1.797 176.363 174.600 -0.056 0.000 0.998 138 S CA 0.621 58.803 58.200 -0.030 0.000 0.957 138 S CB -1.212 61.943 63.200 -0.074 0.000 0.764 138 S HN 0.023 nan 8.310 nan 0.000 0.514 139 L N 1.269 122.463 121.223 -0.049 0.000 2.529 139 L HA 0.513 4.845 4.340 -0.014 0.000 0.223 139 L C 1.141 178.000 176.870 -0.019 0.000 1.113 139 L CA 0.184 54.977 54.840 -0.078 0.000 0.861 139 L CB -0.682 41.315 42.059 -0.104 0.000 1.012 139 L HN 0.388 nan 8.230 nan 0.000 0.461 140 A N 0.010 122.832 122.820 0.004 0.000 2.450 140 A HA 0.450 4.761 4.320 -0.014 0.000 0.255 140 A C 0.018 177.598 177.584 -0.006 0.000 1.096 140 A CA -0.044 51.999 52.037 0.010 0.000 0.778 140 A CB -0.127 18.883 19.000 0.016 0.000 1.031 140 A HN 0.218 nan 8.150 nan 0.000 0.494 141 V N 1.763 121.673 119.914 -0.006 0.000 2.649 141 V HA 0.681 4.792 4.120 -0.014 0.000 0.292 141 V C 1.095 177.191 176.094 0.003 0.000 1.055 141 V CA 0.203 62.502 62.300 -0.002 0.000 1.023 141 V CB 0.392 32.222 31.823 0.012 0.000 0.992 141 V HN 2.442 nan 8.190 nan 0.000 0.480 142 G N 2.335 111.138 108.800 0.005 0.000 2.162 142 G HA2 0.009 3.960 3.960 -0.014 0.000 0.260 142 G HA3 0.009 3.960 3.960 -0.014 0.000 0.260 142 G C 1.355 176.249 174.900 -0.010 0.000 0.976 142 G CA 0.457 45.559 45.100 0.004 0.000 0.655 142 G HN 2.788 nan 8.290 nan 0.000 0.533 143 G N -1.966 106.828 108.800 -0.011 0.000 2.249 143 G HA2 -0.006 3.945 3.960 -0.014 0.000 0.273 143 G HA3 -0.006 3.945 3.960 -0.014 0.000 0.273 143 G C 0.397 175.288 174.900 -0.016 0.000 1.036 143 G CA 0.613 45.705 45.100 -0.012 0.000 0.824 143 G HN 1.645 nan 8.290 nan 0.000 0.504 144 V N 1.068 120.970 119.914 -0.020 0.000 2.488 144 V HA 0.342 4.453 4.120 -0.014 0.000 0.277 144 V C 1.227 177.313 176.094 -0.014 0.000 1.046 144 V CA 0.208 62.491 62.300 -0.029 0.000 0.986 144 V CB 1.298 33.090 31.823 -0.052 0.000 0.989 144 V HN 0.379 nan 8.190 nan 0.000 0.475 145 T N 8.881 123.427 114.554 -0.014 0.000 2.817 145 T HA 0.163 4.504 4.350 -0.014 0.000 0.295 145 T C -2.230 172.472 174.700 0.004 0.000 0.958 145 T CA -0.457 61.640 62.100 -0.004 0.000 1.157 145 T CB 0.602 69.463 68.868 -0.013 0.000 0.898 145 T HN 0.486 nan 8.240 nan 0.000 0.536 146 P HA 0.092 nan 4.420 nan 0.000 0.269 146 P C 1.134 178.451 177.300 0.028 0.000 1.215 146 P CA -0.376 62.748 63.100 0.040 0.000 0.780 146 P CB 0.499 32.247 31.700 0.080 0.000 0.898 147 V N 1.865 121.792 119.914 0.021 0.000 2.252 147 V HA -0.282 3.830 4.120 -0.014 0.000 0.249 147 V C 1.941 178.035 176.094 -0.000 0.000 1.056 147 V CA 2.015 64.308 62.300 -0.013 0.000 1.022 147 V CB -1.244 30.557 31.823 -0.038 0.000 0.641 147 V HN 0.554 nan 8.190 nan 0.000 0.445 148 F N 1.379 121.269 119.950 -0.099 0.000 2.216 148 F HA -0.164 4.355 4.527 -0.013 0.000 0.300 148 F C 1.923 177.723 175.800 -0.000 0.000 1.085 148 F CA 1.896 59.854 58.000 -0.069 0.000 1.326 148 F CB -0.488 38.530 39.000 0.030 0.000 1.027 148 F HN 0.292 nan 8.300 nan 0.000 0.497 149 D N -0.549 119.822 120.400 -0.050 0.000 2.178 149 D HA -0.154 4.477 4.640 -0.014 0.000 0.202 149 D C 1.952 178.161 176.300 -0.151 0.000 0.974 149 D CA 1.000 54.929 54.000 -0.119 0.000 0.841 149 D CB -0.216 40.574 40.800 -0.017 0.000 0.953 149 D HN 0.190 nan 8.370 nan 0.000 0.478 150 N N -0.135 118.496 118.700 -0.114 0.000 2.216 150 N HA -0.034 4.698 4.740 -0.014 0.000 0.183 150 N C 1.712 177.135 175.510 -0.146 0.000 1.017 150 N CA 0.596 53.584 53.050 -0.103 0.000 0.861 150 N CB -0.073 38.373 38.487 -0.070 0.000 0.986 150 N HN 0.269 nan 8.380 nan 0.000 0.428 151 M N 0.050 119.524 119.600 -0.211 0.000 2.117 151 M HA -0.090 4.381 4.480 -0.014 0.000 0.262 151 M C 2.094 178.242 176.300 -0.253 0.000 1.065 151 M CA 1.408 56.569 55.300 -0.231 0.000 1.114 151 M CB -0.217 32.218 32.600 -0.276 0.000 1.361 151 M HN 0.114 nan 8.290 nan 0.000 0.408 152 M N -0.501 118.870 119.600 -0.381 0.000 2.132 152 M HA -0.107 4.364 4.480 -0.014 0.000 0.263 152 M C 2.424 178.633 176.300 -0.152 0.000 1.065 152 M CA 1.599 56.725 55.300 -0.291 0.000 1.122 152 M CB -0.519 31.872 32.600 -0.349 0.000 1.365 152 M HN 0.337 nan 8.290 nan 0.000 0.411 153 A N -0.266 122.474 122.820 -0.134 0.000 2.015 153 A HA -0.157 4.154 4.320 -0.014 0.000 0.219 153 A C 1.807 179.352 177.584 -0.065 0.000 1.163 153 A CA 1.313 53.302 52.037 -0.081 0.000 0.646 153 A CB -0.486 18.474 19.000 -0.068 0.000 0.806 153 A HN 0.579 nan 8.150 nan 0.000 0.448 154 Q N -0.361 119.394 119.800 -0.075 0.000 2.246 154 Q HA 0.076 4.408 4.340 -0.014 0.000 0.202 154 Q C -0.575 175.398 176.000 -0.046 0.000 0.883 154 Q CA -0.349 55.422 55.803 -0.054 0.000 0.952 154 Q CB 0.233 28.938 28.738 -0.054 0.000 1.078 154 Q HN 0.611 nan 8.270 nan 0.000 0.493 155 N N 0.560 119.229 118.700 -0.052 0.000 2.714 155 N HA -0.214 4.517 4.740 -0.014 0.000 0.252 155 N C 0.112 175.610 175.510 -0.021 0.000 1.014 155 N CA 0.715 53.745 53.050 -0.033 0.000 0.735 155 N CB -1.157 37.319 38.487 -0.017 0.000 0.924 155 N HN 0.407 nan 8.380 nan 0.000 0.540 156 L N -1.132 120.071 121.223 -0.033 0.000 2.529 156 L HA 0.098 4.429 4.340 -0.014 0.000 0.223 156 L C 0.976 177.863 176.870 0.028 0.000 1.113 156 L CA 0.349 55.182 54.840 -0.011 0.000 0.861 156 L CB 0.200 42.238 42.059 -0.036 0.000 1.012 156 L HN 0.152 nan 8.230 nan 0.000 0.461 157 V N -5.237 114.698 119.914 0.036 0.000 2.715 157 V HA 0.413 4.524 4.120 -0.014 0.000 0.310 157 V C 0.185 176.332 176.094 0.089 0.000 1.054 157 V CA -0.788 61.577 62.300 0.108 0.000 0.928 157 V CB 1.972 33.921 31.823 0.211 0.000 1.007 157 V HN -0.096 nan 8.190 nan 0.000 0.437 158 D N 1.971 122.433 120.400 0.102 0.000 2.234 158 D HA 0.200 4.831 4.640 -0.014 0.000 0.205 158 D C 0.296 176.647 176.300 0.085 0.000 0.962 158 D CA 1.388 55.433 54.000 0.076 0.000 0.855 158 D CB 0.220 41.057 40.800 0.063 0.000 0.951 158 D HN 0.497 nan 8.370 nan 0.000 0.500 159 L N 0.956 122.256 121.223 0.128 0.000 2.431 159 L HA 0.283 4.615 4.340 -0.014 0.000 0.266 159 L C -2.322 174.688 176.870 0.234 0.000 0.978 159 L CA -1.906 53.020 54.840 0.144 0.000 0.822 159 L CB 3.191 45.328 42.059 0.129 0.000 1.310 159 L HN -0.286 nan 8.230 nan 0.000 0.409 160 P HA 0.045 nan 4.420 nan 0.000 0.232 160 P C -0.960 176.658 177.300 0.531 0.000 1.738 160 P CA 0.228 63.516 63.100 0.315 0.000 0.948 160 P CB -0.342 31.466 31.700 0.181 0.000 1.943 161 M N -0.111 119.861 119.600 0.620 0.000 2.773 161 M HA 0.737 5.209 4.480 -0.014 0.000 0.270 161 M C -1.613 174.871 176.300 0.307 0.000 1.238 161 M CA -1.232 54.286 55.300 0.363 0.000 0.832 161 M CB 2.058 34.776 32.600 0.196 0.000 1.672 161 M HN -0.135 nan 8.290 nan 0.000 0.480 162 F N -0.811 119.090 119.950 -0.081 0.000 2.645 162 F HA 0.959 5.478 4.527 -0.014 0.000 0.310 162 F C -1.065 174.653 175.800 -0.136 0.000 1.102 162 F CA -0.683 57.195 58.000 -0.203 0.000 0.952 162 F CB 1.478 40.136 39.000 -0.570 0.000 1.326 162 F HN 0.883 nan 8.300 nan 0.000 0.456 163 S N 0.373 116.067 115.700 -0.009 0.000 2.588 163 S HA 0.892 5.353 4.470 -0.014 0.000 0.275 163 S C -1.752 172.748 174.600 -0.167 0.000 1.130 163 S CA -0.832 57.267 58.200 -0.168 0.000 0.855 163 S CB 1.745 64.826 63.200 -0.199 0.000 1.116 163 S HN 0.810 nan 8.310 nan 0.000 0.472 164 V N 2.300 122.028 119.914 -0.308 0.000 2.588 164 V HA 0.554 4.665 4.120 -0.014 0.000 0.304 164 V C -1.631 174.349 176.094 -0.190 0.000 1.042 164 V CA -0.650 61.523 62.300 -0.212 0.000 0.877 164 V CB 1.483 33.223 31.823 -0.138 0.000 0.996 164 V HN 0.934 nan 8.190 nan 0.000 0.425 165 Y N 5.531 125.729 120.300 -0.170 0.000 2.326 165 Y HA 0.732 5.269 4.550 -0.022 0.000 0.331 165 Y C -0.530 175.219 175.900 -0.253 0.000 0.962 165 Y CA -1.165 56.864 58.100 -0.118 0.000 1.167 165 Y CB 1.767 40.021 38.460 -0.342 0.000 1.148 165 Y HN 0.625 nan 8.280 nan 0.000 0.463 166 M N 5.542 124.624 119.600 -0.864 0.000 2.078 166 M HA 0.271 4.742 4.480 -0.014 0.000 0.320 166 M C -0.205 175.585 176.300 -0.849 0.000 0.969 166 M CA -0.570 54.200 55.300 -0.883 0.000 0.929 166 M CB 1.689 33.743 32.600 -0.909 0.000 1.504 166 M HN 0.625 nan 8.290 nan 0.000 0.419 167 S N 0.926 116.220 115.700 -0.677 0.000 2.528 167 S HA 0.192 4.653 4.470 -0.014 0.000 0.277 167 S C 1.186 175.732 174.600 -0.092 0.000 1.297 167 S CA -0.373 57.600 58.200 -0.379 0.000 1.052 167 S CB 0.764 63.905 63.200 -0.098 0.000 0.917 167 S HN 0.809 nan 8.310 nan 0.000 0.492 168 S N 4.373 120.030 115.700 -0.071 0.000 2.425 168 S HA 0.121 4.582 4.470 -0.014 0.000 0.225 168 S C 0.570 175.164 174.600 -0.010 0.000 1.024 168 S CA 0.086 58.268 58.200 -0.028 0.000 0.951 168 S CB -0.216 62.958 63.200 -0.043 0.000 0.796 168 S HN 0.698 nan 8.310 nan 0.000 0.498 169 N N 2.290 120.993 118.700 0.005 0.000 2.404 169 N HA 0.536 5.267 4.740 -0.014 0.000 0.297 169 N C -2.986 172.541 175.510 0.028 0.000 1.163 169 N CA -1.588 51.470 53.050 0.014 0.000 0.864 169 N CB 1.358 39.856 38.487 0.020 0.000 1.247 169 N HN 0.106 nan 8.380 nan 0.000 0.510 174 A N 0.551 123.414 122.820 0.072 0.000 1.849 174 A HA 0.175 4.486 4.320 -0.014 0.000 0.217 174 A C 2.514 180.171 177.584 0.121 0.000 1.202 174 A CA 2.618 54.706 52.037 0.085 0.000 0.629 174 A CB -0.870 18.174 19.000 0.073 0.000 0.834 174 A HN 1.248 nan 8.150 nan 0.000 0.447 175 G N -0.444 108.457 108.800 0.168 0.000 2.882 175 G HA2 0.253 4.204 3.960 -0.014 0.000 0.206 175 G HA3 0.253 4.204 3.960 -0.014 0.000 0.206 175 G C 0.482 175.570 174.900 0.315 0.000 1.155 175 G CA 0.527 45.774 45.100 0.246 0.000 0.800 175 G HN 0.398 nan 8.290 nan 0.000 0.524 176 S N 0.688 116.494 115.700 0.176 0.000 2.537 176 S HA 0.354 4.815 4.470 -0.014 0.000 0.286 176 S C 0.182 174.832 174.600 0.083 0.000 1.299 176 S CA 0.094 58.325 58.200 0.052 0.000 1.067 176 S CB 0.678 63.902 63.200 0.041 0.000 0.864 176 S HN 0.754 nan 8.310 nan 0.000 0.494 177 E N 1.771 122.003 120.200 0.054 0.000 2.412 177 E HA 0.609 4.951 4.350 -0.014 0.000 0.279 177 E C -1.676 174.873 176.600 -0.084 0.000 0.984 177 E CA -1.052 55.350 56.400 0.004 0.000 0.788 177 E CB 0.952 30.701 29.700 0.082 0.000 1.277 177 E HN 0.353 nan 8.360 nan 0.000 0.455 178 L N 2.417 123.517 121.223 -0.205 0.000 2.329 178 L HA 0.617 4.948 4.340 -0.014 0.000 0.279 178 L C -1.517 175.163 176.870 -0.317 0.000 1.014 178 L CA -0.527 54.092 54.840 -0.368 0.000 0.814 178 L CB 1.363 42.985 42.059 -0.727 0.000 1.257 178 L HN 0.670 nan 8.230 nan 0.000 0.424 179 I N 5.094 125.512 120.570 -0.252 0.000 2.418 179 I HA 0.320 4.481 4.170 -0.014 0.000 0.287 179 I C -1.125 174.919 176.117 -0.122 0.000 1.008 179 I CA -0.337 60.901 61.300 -0.103 0.000 1.104 179 I CB 1.334 39.393 38.000 0.099 0.000 1.264 179 I HN 0.427 nan 8.210 nan 0.000 0.438 180 F N 3.976 123.986 119.950 0.099 0.000 2.410 180 F HA 0.548 5.069 4.527 -0.011 0.000 0.349 180 F C 1.196 177.128 175.800 0.219 0.000 1.117 180 F CA -0.361 57.746 58.000 0.178 0.000 1.104 180 F CB 1.525 40.623 39.000 0.163 0.000 1.122 180 F HN 0.710 nan 8.300 nan 0.000 0.483 181 G N 1.452 110.546 108.800 0.490 0.000 2.159 181 G HA2 0.212 4.164 3.960 -0.014 0.000 0.227 181 G HA3 0.212 4.164 3.960 -0.014 0.000 0.227 181 G C 0.196 175.223 174.900 0.212 0.000 0.986 181 G CA -0.168 45.135 45.100 0.339 0.000 0.651 181 G HN 1.500 nan 8.290 nan 0.000 0.523 182 G N -1.242 107.676 108.800 0.197 0.000 2.344 182 G HA2 0.724 4.675 3.960 -0.014 0.000 0.282 182 G HA3 0.724 4.675 3.960 -0.014 0.000 0.282 182 G C -0.984 174.020 174.900 0.174 0.000 1.281 182 G CA 0.204 45.355 45.100 0.085 0.000 0.877 182 G HN 1.759 nan 8.290 nan 0.000 0.494 183 Y N -1.013 119.420 120.300 0.223 0.000 2.615 183 Y HA 0.830 5.373 4.550 -0.012 0.000 0.341 183 Y C -1.494 174.588 175.900 0.304 0.000 1.089 183 Y CA -1.843 56.453 58.100 0.327 0.000 1.049 183 Y CB 1.885 40.584 38.460 0.399 0.000 1.296 183 Y HN 0.469 nan 8.280 nan 0.000 0.470 184 D N 0.689 121.458 120.400 0.614 0.000 2.414 184 D HA 0.119 4.750 4.640 -0.014 0.000 0.232 184 D C 0.232 176.579 176.300 0.079 0.000 1.070 184 D CA -0.090 54.062 54.000 0.253 0.000 0.839 184 D CB 0.535 41.400 40.800 0.108 0.000 1.079 184 D HN 0.858 nan 8.370 nan 0.000 0.521 185 H N 2.329 121.347 119.070 -0.086 0.000 2.561 185 H HA -0.060 4.480 4.556 -0.027 0.000 0.278 185 H C 1.383 176.213 175.328 -0.830 0.000 1.014 185 H CA 1.048 56.658 56.048 -0.731 0.000 1.211 185 H CB 0.425 29.932 29.762 -0.426 0.000 1.365 185 H HN 0.350 nan 8.280 nan 0.000 0.594 186 S N -1.204 114.227 115.700 -0.447 0.000 2.562 186 S HA -0.037 4.424 4.470 -0.014 0.000 0.221 186 S C 1.233 175.475 174.600 -0.598 0.000 0.975 186 S CA 0.098 58.006 58.200 -0.486 0.000 0.918 186 S CB -0.187 62.727 63.200 -0.477 0.000 0.772 186 S HN 0.418 nan 8.310 nan 0.000 0.531 187 H N 0.792 119.531 119.070 -0.550 0.000 2.586 187 H HA 0.396 4.939 4.556 -0.021 0.000 0.273 187 H C -0.251 174.840 175.328 -0.394 0.000 0.997 187 H CA -0.181 55.480 56.048 -0.646 0.000 1.177 187 H CB 0.144 29.346 29.762 -0.933 0.000 1.471 187 H HN 0.692 nan 8.280 nan 0.000 0.538 188 F N -0.516 119.231 119.950 -0.337 0.000 2.641 188 F HA 0.524 5.037 4.527 -0.023 0.000 0.308 188 F C -0.467 175.285 175.800 -0.080 0.000 1.105 188 F CA -1.523 56.343 58.000 -0.222 0.000 0.964 188 F CB 0.981 39.794 39.000 -0.311 0.000 1.294 188 F HN -0.168 nan 8.300 nan 0.000 0.442 189 S N 1.742 117.526 115.700 0.140 0.000 2.617 189 S HA 0.877 5.338 4.470 -0.014 0.000 0.283 189 S C 0.264 175.001 174.600 0.228 0.000 1.189 189 S CA -0.055 58.212 58.200 0.111 0.000 1.036 189 S CB 0.934 64.167 63.200 0.055 0.000 1.014 189 S HN 2.528 nan 8.310 nan 0.000 0.522 190 G N 1.077 109.996 108.800 0.199 0.000 2.750 190 G HA2 -0.115 3.837 3.960 -0.014 0.000 0.228 190 G HA3 -0.115 3.837 3.960 -0.014 0.000 0.228 190 G C -0.094 174.983 174.900 0.295 0.000 1.367 190 G CA -0.196 45.019 45.100 0.192 0.000 0.871 190 G HN 1.409 nan 8.290 nan 0.000 0.560 191 S N -1.349 114.462 115.700 0.185 0.000 2.646 191 S HA 0.660 5.122 4.470 -0.014 0.000 0.276 191 S C 0.762 175.331 174.600 -0.051 0.000 1.222 191 S CA -0.615 57.676 58.200 0.152 0.000 1.014 191 S CB 0.535 63.805 63.200 0.118 0.000 0.991 191 S HN 0.717 nan 8.310 nan 0.000 0.533 192 L N 3.875 124.942 121.223 -0.261 0.000 2.416 192 L HA 0.271 4.602 4.340 -0.014 0.000 0.272 192 L C 0.313 176.829 176.870 -0.590 0.000 1.161 192 L CA -0.347 54.098 54.840 -0.658 0.000 0.845 192 L CB 0.344 41.725 42.059 -1.130 0.000 1.119 192 L HN 0.604 nan 8.230 nan 0.000 0.464 193 N N 2.942 121.335 118.700 -0.511 0.000 2.422 193 N HA 0.214 4.946 4.740 -0.014 0.000 0.266 193 N C -1.127 174.146 175.510 -0.395 0.000 1.007 193 N CA -0.293 52.588 53.050 -0.282 0.000 0.941 193 N CB 1.135 39.593 38.487 -0.048 0.000 1.115 193 N HN 0.388 nan 8.380 nan 0.000 0.492 194 W N 1.362 122.641 121.300 -0.035 0.000 2.417 194 W HA 0.478 5.137 4.660 -0.003 0.000 0.317 194 W C -0.061 176.448 176.519 -0.016 0.000 1.121 194 W CA -0.702 56.616 57.345 -0.044 0.000 1.208 194 W CB 1.107 30.554 29.460 -0.022 0.000 1.253 194 W HN 0.006 nan 8.180 nan 0.000 0.533 195 V N 4.995 125.061 119.914 0.254 0.000 2.531 195 V HA 0.393 4.505 4.120 -0.014 0.000 0.301 195 V C -1.928 174.270 176.094 0.173 0.000 1.034 195 V CA -2.372 60.017 62.300 0.150 0.000 0.865 195 V CB 1.891 33.746 31.823 0.054 0.000 0.995 195 V HN 0.311 nan 8.190 nan 0.000 0.424 196 P HA 0.211 nan 4.420 nan 0.000 0.275 196 P C -0.488 176.884 177.300 0.120 0.000 1.227 196 P CA -0.086 63.085 63.100 0.118 0.000 0.781 196 P CB 1.509 33.255 31.700 0.076 0.000 0.906 197 V N 3.615 123.609 119.914 0.134 0.000 2.455 197 V HA 0.029 4.140 4.120 -0.014 0.000 0.273 197 V C 2.057 178.163 176.094 0.019 0.000 1.045 197 V CA 0.668 63.034 62.300 0.110 0.000 0.976 197 V CB 0.357 32.240 31.823 0.101 0.000 0.993 197 V HN 0.761 nan 8.190 nan 0.000 0.475 198 T N 1.643 116.207 114.554 0.016 0.000 2.978 198 T HA 0.068 4.409 4.350 -0.014 0.000 0.262 198 T C 0.641 175.312 174.700 -0.049 0.000 1.063 198 T CA 0.372 62.468 62.100 -0.006 0.000 1.140 198 T CB 0.212 69.091 68.868 0.018 0.000 0.886 198 T HN 0.479 nan 8.240 nan 0.000 0.470 199 K N 1.064 121.415 120.400 -0.083 0.000 2.601 199 K HA 0.254 4.565 4.320 -0.014 0.000 0.249 199 K C -1.313 175.110 176.600 -0.296 0.000 0.966 199 K CA -0.383 55.820 56.287 -0.139 0.000 0.827 199 K CB 1.590 34.055 32.500 -0.059 0.000 1.178 199 K HN 0.088 nan 8.250 nan 0.000 0.437 200 Q N 3.052 122.559 119.800 -0.489 0.000 2.641 200 Q HA 0.203 4.535 4.340 -0.014 0.000 0.225 200 Q C -0.197 175.355 176.000 -0.747 0.000 1.309 200 Q CA -0.019 55.154 55.803 -1.049 0.000 0.935 200 Q CB 0.985 29.023 28.738 -1.168 0.000 1.557 200 Q HN 0.730 nan 8.270 nan 0.000 0.563 201 A N 1.778 124.298 122.820 -0.499 0.000 1.702 201 A HA 0.229 4.540 4.320 -0.014 0.000 0.151 201 A C -0.707 176.784 177.584 -0.157 0.000 1.611 201 A CA -0.198 51.658 52.037 -0.300 0.000 1.414 201 A CB 0.105 18.860 19.000 -0.408 0.000 1.183 201 A HN 0.446 nan 8.150 nan 0.000 0.917 202 Y N -1.317 119.002 120.300 0.031 0.000 2.344 202 Y HA 0.428 4.970 4.550 -0.014 0.000 0.330 202 Y C -0.303 175.659 175.900 0.103 0.000 1.330 202 Y CA -0.572 57.608 58.100 0.133 0.000 1.479 202 Y CB 0.184 38.729 38.460 0.141 0.000 1.428 202 Y HN 0.440 nan 8.280 nan 0.000 0.544 203 W N 1.947 123.509 121.300 0.436 0.000 2.072 203 W HA 0.351 5.004 4.660 -0.010 0.000 0.413 203 W C -0.156 176.519 176.519 0.260 0.000 0.865 203 W CA -0.291 57.291 57.345 0.394 0.000 1.579 203 W CB -0.073 29.647 29.460 0.433 0.000 1.720 203 W HN 0.270 nan 8.180 nan 0.000 0.301 204 Q N 3.598 123.574 119.800 0.293 0.000 2.256 204 Q HA 0.570 4.901 4.340 -0.014 0.000 0.254 204 Q C 0.002 176.086 176.000 0.141 0.000 0.916 204 Q CA -0.330 55.591 55.803 0.196 0.000 0.932 204 Q CB 0.934 29.767 28.738 0.160 0.000 1.207 204 Q HN 0.594 nan 8.270 nan 0.000 0.426 205 I N -0.928 119.701 120.570 0.099 0.000 3.322 205 I HA 0.912 5.074 4.170 -0.014 0.000 0.313 205 I C -1.269 174.869 176.117 0.035 0.000 1.129 205 I CA -1.452 59.886 61.300 0.063 0.000 0.963 205 I CB 2.068 40.089 38.000 0.034 0.000 1.273 205 I HN 0.542 nan 8.210 nan 0.000 0.473 206 A N 2.749 125.584 122.820 0.024 0.000 2.330 206 A HA 0.805 5.116 4.320 -0.014 0.000 0.327 206 A C -0.805 176.779 177.584 0.001 0.000 1.155 206 A CA -0.642 51.406 52.037 0.018 0.000 0.803 206 A CB 0.985 19.999 19.000 0.024 0.000 1.208 206 A HN 0.675 nan 8.150 nan 0.000 0.477 207 L N 1.991 123.206 121.223 -0.012 0.000 2.309 207 L HA 0.313 4.644 4.340 -0.014 0.000 0.282 207 L C 0.241 177.099 176.870 -0.020 0.000 1.036 207 L CA -0.794 54.029 54.840 -0.028 0.000 0.806 207 L CB 1.492 43.500 42.059 -0.086 0.000 1.220 207 L HN 0.779 nan 8.230 nan 0.000 0.429 208 D N 1.497 121.892 120.400 -0.008 0.000 2.137 208 D HA -0.014 4.617 4.640 -0.014 0.000 0.202 208 D C 0.185 176.464 176.300 -0.034 0.000 0.970 208 D CA 1.093 55.087 54.000 -0.011 0.000 0.837 208 D CB 0.314 41.113 40.800 -0.001 0.000 0.981 208 D HN 0.745 nan 8.370 nan 0.000 0.475 209 N N -0.904 117.762 118.700 -0.057 0.000 3.545 209 N HA 0.164 4.896 4.740 -0.014 0.000 0.227 209 N C -1.663 173.755 175.510 -0.152 0.000 1.380 209 N CA -0.545 52.448 53.050 -0.096 0.000 0.892 209 N CB 0.994 39.434 38.487 -0.078 0.000 1.441 209 N HN -0.169 nan 8.380 nan 0.000 0.497 210 I N 0.709 121.148 120.570 -0.219 0.000 2.436 210 I HA 0.268 4.429 4.170 -0.014 0.000 0.289 210 I C -0.537 175.424 176.117 -0.260 0.000 1.010 210 I CA -0.550 60.531 61.300 -0.365 0.000 1.098 210 I CB 1.948 39.611 38.000 -0.563 0.000 1.266 210 I HN 0.521 nan 8.210 nan 0.000 0.434 211 Q N 5.475 125.111 119.800 -0.273 0.000 2.413 211 Q HA 0.824 5.155 4.340 -0.014 0.000 0.276 211 Q C -1.676 174.215 176.000 -0.181 0.000 1.099 211 Q CA -0.968 54.714 55.803 -0.201 0.000 0.814 211 Q CB 3.032 31.685 28.738 -0.141 0.000 1.379 211 Q HN 0.365 nan 8.270 nan 0.000 0.436 212 V N 0.656 120.482 119.914 -0.146 0.000 2.604 212 V HA 0.578 4.690 4.120 -0.014 0.000 0.305 212 V C 0.831 176.891 176.094 -0.056 0.000 1.043 212 V CA 0.041 62.286 62.300 -0.092 0.000 0.888 212 V CB 1.350 33.120 31.823 -0.089 0.000 0.995 212 V HN 1.102 nan 8.190 nan 0.000 0.429 213 G N 2.986 111.781 108.800 -0.008 0.000 2.341 213 G HA2 0.036 3.987 3.960 -0.014 0.000 0.292 213 G HA3 0.036 3.987 3.960 -0.014 0.000 0.292 213 G C 1.162 176.053 174.900 -0.016 0.000 1.021 213 G CA 0.724 45.825 45.100 0.002 0.000 0.905 213 G HN 2.431 nan 8.290 nan 0.000 0.508 214 G N -2.364 106.424 108.800 -0.021 0.000 2.168 214 G HA2 -0.056 3.896 3.960 -0.014 0.000 0.257 214 G HA3 -0.056 3.896 3.960 -0.014 0.000 0.257 214 G C 0.313 175.183 174.900 -0.049 0.000 0.997 214 G CA 1.104 46.186 45.100 -0.029 0.000 0.708 214 G HN 1.711 nan 8.290 nan 0.000 0.520 215 T N 0.158 114.669 114.554 -0.071 0.000 2.841 215 T HA 0.498 4.839 4.350 -0.014 0.000 0.285 215 T C 0.406 175.028 174.700 -0.130 0.000 0.991 215 T CA -0.473 61.573 62.100 -0.089 0.000 0.966 215 T CB 2.415 71.233 68.868 -0.085 0.000 0.962 215 T HN 0.482 nan 8.240 nan 0.000 0.438 216 V N 4.726 124.564 119.914 -0.128 0.000 2.557 216 V HA 0.064 4.175 4.120 -0.014 0.000 0.301 216 V C 1.024 176.977 176.094 -0.234 0.000 1.026 216 V CA 0.723 62.928 62.300 -0.159 0.000 1.137 216 V CB 0.478 32.229 31.823 -0.119 0.000 0.917 216 V HN 0.984 nan 8.190 nan 0.000 0.484 217 M N 4.448 123.838 119.600 -0.351 0.000 2.188 217 M HA 0.409 4.880 4.480 -0.014 0.000 0.310 217 M C -0.695 175.043 176.300 -0.937 0.000 0.993 217 M CA 0.466 55.367 55.300 -0.664 0.000 1.127 217 M CB 0.841 32.932 32.600 -0.848 0.000 1.927 217 M HN 0.515 nan 8.290 nan 0.000 0.655 218 F N -1.631 118.241 119.950 -0.131 0.000 2.626 218 F HA 0.364 4.882 4.527 -0.016 0.000 0.311 218 F C 0.768 176.485 175.800 -0.139 0.000 1.088 218 F CA -0.947 56.995 58.000 -0.097 0.000 0.949 218 F CB 1.313 40.258 39.000 -0.092 0.000 1.322 218 F HN -0.041 nan 8.300 nan 0.000 0.461 219 c N 1.406 120.090 118.600 0.139 0.000 4.165 219 c HA -0.240 4.321 4.570 -0.014 0.000 0.299 219 c C 2.164 176.250 174.090 -0.008 0.000 1.445 219 c CA 0.606 56.957 56.329 0.036 0.000 2.029 219 c CB -2.996 39.467 42.510 -0.079 0.000 1.288 219 c HN 1.011 nan 8.230 nan 0.000 0.752 220 S N 0.207 115.902 115.700 -0.008 0.000 2.402 220 S HA -0.203 4.259 4.470 -0.014 0.000 0.233 220 S C 1.016 175.606 174.600 -0.017 0.000 1.030 220 S CA 1.896 60.078 58.200 -0.031 0.000 1.003 220 S CB -0.184 62.993 63.200 -0.039 0.000 0.813 220 S HN 0.863 nan 8.310 nan 0.000 0.477 221 E N 1.228 121.428 120.200 0.001 0.000 2.451 221 E HA 0.451 4.792 4.350 -0.014 0.000 0.194 221 E C 0.605 177.211 176.600 0.010 0.000 1.027 221 E CA -0.053 56.351 56.400 0.006 0.000 0.914 221 E CB 0.301 30.009 29.700 0.013 0.000 1.054 221 E HN 0.642 nan 8.360 nan 0.000 0.461 222 G N 1.203 110.005 108.800 0.004 0.000 2.722 222 G HA2 -0.182 3.769 3.960 -0.014 0.000 0.686 222 G HA3 -0.182 3.769 3.960 -0.014 0.000 0.686 222 G C -0.147 174.768 174.900 0.025 0.000 1.282 222 G CA -0.672 44.431 45.100 0.004 0.000 0.817 222 G HN 0.444 nan 8.290 nan 0.000 0.605 223 c N 0.569 119.183 118.600 0.023 0.000 3.332 223 c HA 0.907 5.468 4.570 -0.014 0.000 0.329 223 c C -0.402 173.728 174.090 0.067 0.000 1.434 223 c CA -1.223 55.148 56.329 0.069 0.000 1.314 223 c CB 1.797 44.384 42.510 0.129 0.000 1.664 223 c HN 1.080 nan 8.230 nan 0.000 0.457 224 Q N 0.867 120.730 119.800 0.105 0.000 2.222 224 Q HA 0.770 5.102 4.340 -0.014 0.000 0.252 224 Q C -0.003 176.070 176.000 0.122 0.000 0.926 224 Q CA 0.164 56.022 55.803 0.091 0.000 0.899 224 Q CB 1.981 30.770 28.738 0.084 0.000 1.250 224 Q HN 1.214 nan 8.270 nan 0.000 0.441 225 A N 1.855 124.720 122.820 0.074 0.000 2.593 225 A HA 0.858 5.170 4.320 -0.014 0.000 0.290 225 A C -1.131 176.469 177.584 0.028 0.000 1.126 225 A CA -0.736 51.336 52.037 0.058 0.000 0.695 225 A CB 1.392 20.395 19.000 0.006 0.000 1.290 225 A HN 0.708 nan 8.150 nan 0.000 0.414 226 I N -1.942 118.625 120.570 -0.005 0.000 2.769 226 I HA 0.767 4.929 4.170 -0.014 0.000 0.298 226 I C -1.350 174.778 176.117 0.018 0.000 1.128 226 I CA -1.161 60.168 61.300 0.048 0.000 1.031 226 I CB 2.227 40.230 38.000 0.005 0.000 1.235 226 I HN 0.236 nan 8.210 nan 0.000 0.423 227 V N 3.532 123.525 119.914 0.132 0.000 2.334 227 V HA 0.306 4.417 4.120 -0.014 0.000 0.267 227 V C -0.697 175.515 176.094 0.196 0.000 1.040 227 V CA 0.122 62.491 62.300 0.116 0.000 0.866 227 V CB 0.517 32.439 31.823 0.165 0.000 1.019 227 V HN 0.730 nan 8.190 nan 0.000 0.468 228 D N 3.331 123.782 120.400 0.084 0.000 2.462 228 D HA 0.253 4.885 4.640 -0.014 0.000 0.245 228 D C 1.313 177.629 176.300 0.026 0.000 1.122 228 D CA -0.121 53.919 54.000 0.066 0.000 0.864 228 D CB 2.022 42.834 40.800 0.021 0.000 1.098 228 D HN 0.559 nan 8.370 nan 0.000 0.541 229 T N 0.115 114.673 114.554 0.007 0.000 2.962 229 T HA -0.005 4.337 4.350 -0.014 0.000 0.270 229 T C 1.791 176.487 174.700 -0.006 0.000 1.088 229 T CA 0.746 62.829 62.100 -0.028 0.000 1.127 229 T CB -0.084 68.737 68.868 -0.077 0.000 0.883 229 T HN 0.348 nan 8.240 nan 0.000 0.493 230 G N 0.677 109.496 108.800 0.030 0.000 2.813 230 G HA2 0.171 4.122 3.960 -0.014 0.000 0.209 230 G HA3 0.171 4.122 3.960 -0.014 0.000 0.209 230 G C 0.422 175.263 174.900 -0.099 0.000 1.150 230 G CA 0.036 45.174 45.100 0.064 0.000 0.785 230 G HN 0.508 nan 8.290 nan 0.000 0.535 231 T N 0.547 115.046 114.554 -0.093 0.000 2.767 231 T HA 0.369 4.711 4.350 -0.014 0.000 0.284 231 T C 1.269 175.931 174.700 -0.064 0.000 0.973 231 T CA -0.398 61.625 62.100 -0.129 0.000 0.996 231 T CB 1.839 70.638 68.868 -0.116 0.000 0.927 231 T HN 0.035 nan 8.240 nan 0.000 0.456 232 S N 2.787 118.451 115.700 -0.061 0.000 2.345 232 S HA 0.065 4.527 4.470 -0.014 0.000 0.220 232 S C 1.054 175.647 174.600 -0.012 0.000 1.031 232 S CA 0.842 59.031 58.200 -0.018 0.000 0.996 232 S CB -0.165 63.025 63.200 -0.018 0.000 0.882 232 S HN 0.488 nan 8.310 nan 0.000 0.445 233 L N 0.022 121.229 121.223 -0.027 0.000 2.805 233 L HA 0.540 4.871 4.340 -0.014 0.000 0.242 233 L C -0.232 176.630 176.870 -0.013 0.000 1.180 233 L CA -0.809 54.013 54.840 -0.030 0.000 1.001 233 L CB 0.276 42.317 42.059 -0.029 0.000 1.864 233 L HN 0.088 nan 8.230 nan 0.000 0.551 234 I N 0.480 121.058 120.570 0.013 0.000 2.339 234 I HA 0.241 4.403 4.170 -0.014 0.000 0.290 234 I C -0.014 176.202 176.117 0.166 0.000 0.994 234 I CA -0.160 61.209 61.300 0.115 0.000 1.191 234 I CB 1.655 39.824 38.000 0.281 0.000 1.343 234 I HN 0.663 nan 8.210 nan 0.000 0.458 235 T N 2.184 116.770 114.554 0.053 0.000 2.949 235 T HA 0.939 5.281 4.350 -0.014 0.000 0.287 235 T C -0.099 174.456 174.700 -0.242 0.000 1.034 235 T CA -0.789 61.268 62.100 -0.071 0.000 1.018 235 T CB 2.362 71.152 68.868 -0.131 0.000 1.135 235 T HN 0.788 nan 8.240 nan 0.000 0.532 236 G N -0.103 108.364 108.800 -0.555 0.000 2.495 236 G HA2 0.578 4.530 3.960 -0.014 0.000 0.294 236 G HA3 0.578 4.530 3.960 -0.014 0.000 0.294 236 G C -3.440 170.941 174.900 -0.865 0.000 1.397 236 G CA -1.226 43.152 45.100 -1.204 0.000 0.790 236 G HN 0.641 nan 8.290 nan 0.000 0.486 237 P HA 0.071 nan 4.420 nan 0.000 0.261 237 P C 1.344 178.404 177.300 -0.399 0.000 1.183 237 P CA 0.668 63.488 63.100 -0.467 0.000 0.761 237 P CB 1.041 32.530 31.700 -0.351 0.000 0.785 238 S N 3.164 118.708 115.700 -0.260 0.000 2.389 238 S HA -0.294 4.167 4.470 -0.014 0.000 0.231 238 S C 1.490 175.994 174.600 -0.161 0.000 1.052 238 S CA 1.976 60.063 58.200 -0.189 0.000 1.053 238 S CB -1.063 62.074 63.200 -0.106 0.000 0.886 238 S HN 0.566 nan 8.310 nan 0.000 0.456 239 D N 2.118 122.442 120.400 -0.126 0.000 2.117 239 D HA -0.147 4.484 4.640 -0.014 0.000 0.198 239 D C 1.747 177.995 176.300 -0.087 0.000 0.982 239 D CA 1.150 55.108 54.000 -0.070 0.000 0.828 239 D CB -0.452 40.332 40.800 -0.026 0.000 0.967 239 D HN 0.345 nan 8.370 nan 0.000 0.464 240 K N 0.197 120.494 120.400 -0.171 0.000 2.097 240 K HA -0.035 4.276 4.320 -0.014 0.000 0.206 240 K C 2.281 178.641 176.600 -0.400 0.000 1.049 240 K CA 0.331 56.462 56.287 -0.260 0.000 0.933 240 K CB -0.158 32.115 32.500 -0.378 0.000 0.717 240 K HN 0.274 nan 8.250 nan 0.000 0.442 241 I N 1.882 122.208 120.570 -0.407 0.000 2.226 241 I HA -0.235 3.927 4.170 -0.014 0.000 0.245 241 I C 2.102 178.056 176.117 -0.270 0.000 1.100 241 I CA 1.327 62.406 61.300 -0.368 0.000 1.374 241 I CB -0.803 36.989 38.000 -0.347 0.000 1.057 241 I HN 0.185 nan 8.210 nan 0.000 0.413 242 K N 0.517 120.807 120.400 -0.183 0.000 2.032 242 K HA -0.212 4.100 4.320 -0.014 0.000 0.209 242 K C 2.081 178.669 176.600 -0.020 0.000 1.048 242 K CA 1.389 57.621 56.287 -0.091 0.000 0.927 242 K CB -0.211 32.293 32.500 0.007 0.000 0.712 242 K HN 0.438 nan 8.250 nan 0.000 0.441 243 Q N 0.400 120.221 119.800 0.036 0.000 2.135 243 Q HA -0.172 4.160 4.340 -0.014 0.000 0.204 243 Q C 2.120 178.227 176.000 0.179 0.000 0.981 243 Q CA 1.017 56.913 55.803 0.154 0.000 0.856 243 Q CB -0.118 28.816 28.738 0.327 0.000 0.902 243 Q HN 0.183 nan 8.270 nan 0.000 0.425 244 L N 0.683 121.953 121.223 0.079 0.000 2.109 244 L HA -0.140 4.191 4.340 -0.014 0.000 0.207 244 L C 2.123 178.937 176.870 -0.094 0.000 1.086 244 L CA 1.604 56.436 54.840 -0.012 0.000 0.760 244 L CB -0.371 41.517 42.059 -0.285 0.000 0.910 244 L HN 0.098 nan 8.230 nan 0.000 0.437 245 Q N 0.464 120.191 119.800 -0.121 0.000 2.030 245 Q HA -0.219 4.112 4.340 -0.014 0.000 0.204 245 Q C 1.859 177.893 176.000 0.057 0.000 0.986 245 Q CA 2.144 57.899 55.803 -0.081 0.000 0.843 245 Q CB -0.791 27.778 28.738 -0.282 0.000 0.904 245 Q HN 0.864 nan 8.270 nan 0.000 0.420 246 N N -0.212 118.533 118.700 0.076 0.000 2.457 246 N HA 0.032 4.764 4.740 -0.014 0.000 0.180 246 N C 1.679 177.234 175.510 0.075 0.000 1.050 246 N CA 0.662 53.771 53.050 0.098 0.000 0.906 246 N CB 0.004 38.550 38.487 0.099 0.000 0.968 246 N HN 0.088 nan 8.380 nan 0.000 0.445 247 A N 2.229 125.083 122.820 0.057 0.000 1.968 247 A HA 0.002 4.313 4.320 -0.014 0.000 0.217 247 A C 2.239 179.854 177.584 0.051 0.000 1.169 247 A CA 0.657 52.719 52.037 0.041 0.000 0.638 247 A CB -0.573 18.445 19.000 0.030 0.000 0.812 247 A HN 0.526 nan 8.150 nan 0.000 0.446 248 I N -4.967 115.638 120.570 0.059 0.000 3.226 248 I HA 0.421 4.582 4.170 -0.014 0.000 0.277 248 I C 1.260 177.476 176.117 0.165 0.000 1.243 248 I CA 0.817 62.189 61.300 0.120 0.000 1.459 248 I CB 0.064 38.126 38.000 0.103 0.000 1.093 248 I HN 0.362 nan 8.210 nan 0.000 0.453 249 G N 1.587 110.471 108.800 0.139 0.000 2.141 249 G HA2 -0.034 3.917 3.960 -0.014 0.000 0.164 249 G HA3 -0.034 3.917 3.960 -0.014 0.000 0.164 249 G C 0.182 175.183 174.900 0.169 0.000 1.009 249 G CA -0.167 45.018 45.100 0.142 0.000 0.677 249 G HN 0.833 nan 8.290 nan 0.000 0.508 250 A N -0.416 122.523 122.820 0.199 0.000 2.302 250 A HA 1.026 5.337 4.320 -0.014 0.000 0.285 250 A C 0.542 178.294 177.584 0.281 0.000 1.105 250 A CA 0.620 52.813 52.037 0.259 0.000 0.816 250 A CB 1.297 20.483 19.000 0.310 0.000 1.067 250 A HN 2.129 nan 8.150 nan 0.000 0.489 251 A N 2.092 125.058 122.820 0.244 0.000 2.449 251 A HA 0.797 5.109 4.320 -0.014 0.000 0.302 251 A C -3.030 174.501 177.584 -0.088 0.000 1.048 251 A CA -1.768 50.342 52.037 0.122 0.000 0.708 251 A CB 1.086 20.130 19.000 0.073 0.000 1.274 251 A HN 0.554 nan 8.150 nan 0.000 0.410 252 P HA 0.377 nan 4.420 nan 0.000 0.269 252 P C -0.090 177.050 177.300 -0.266 0.000 1.209 252 P CA 0.078 62.845 63.100 -0.555 0.000 0.776 252 P CB 0.886 32.340 31.700 -0.409 0.000 0.876 253 V N 1.575 121.338 119.914 -0.252 0.000 6.469 253 V HA 0.171 4.282 4.120 -0.014 0.000 0.292 253 V C 1.325 177.350 176.094 -0.116 0.000 1.655 253 V CA -0.306 61.914 62.300 -0.134 0.000 0.638 253 V CB -0.018 31.746 31.823 -0.098 0.000 1.500 253 V HN 0.371 nan 8.190 nan 0.000 0.389 254 D N 1.024 121.371 120.400 -0.089 0.000 2.097 254 D HA -0.024 4.607 4.640 -0.014 0.000 0.195 254 D C 1.319 177.581 176.300 -0.064 0.000 0.989 254 D CA 2.270 56.229 54.000 -0.068 0.000 0.827 254 D CB 0.103 40.866 40.800 -0.061 0.000 0.966 254 D HN 0.745 nan 8.370 nan 0.000 0.456 255 G N -0.475 108.286 108.800 -0.065 0.000 3.601 255 G HA2 0.003 3.955 3.960 -0.014 0.000 0.192 255 G HA3 0.003 3.955 3.960 -0.014 0.000 0.192 255 G C 0.134 175.023 174.900 -0.019 0.000 1.184 255 G CA -0.323 44.753 45.100 -0.041 0.000 0.891 255 G HN 0.017 nan 8.290 nan 0.000 0.706 256 E N 0.129 120.309 120.200 -0.033 0.000 2.316 256 E HA 0.540 4.882 4.350 -0.014 0.000 0.258 256 E C -1.551 175.044 176.600 -0.009 0.000 0.952 256 E CA -1.105 55.329 56.400 0.057 0.000 0.818 256 E CB 1.143 30.881 29.700 0.063 0.000 1.260 256 E HN 0.091 nan 8.360 nan 0.000 0.416 257 Y N 0.030 120.359 120.300 0.048 0.000 2.353 257 Y HA 0.519 5.060 4.550 -0.014 0.000 0.340 257 Y C 0.380 176.328 175.900 0.081 0.000 0.972 257 Y CA -0.557 57.583 58.100 0.067 0.000 1.157 257 Y CB 1.612 40.124 38.460 0.087 0.000 1.157 257 Y HN 0.569 nan 8.280 nan 0.000 0.495 258 A N 2.863 125.779 122.820 0.160 0.000 2.281 258 A HA 0.901 5.213 4.320 -0.014 0.000 0.329 258 A C -0.740 176.948 177.584 0.174 0.000 1.122 258 A CA -0.588 51.540 52.037 0.152 0.000 0.850 258 A CB 0.916 19.980 19.000 0.106 0.000 1.207 258 A HN 0.783 nan 8.150 nan 0.000 0.495 259 V N -1.338 118.676 119.914 0.168 0.000 2.841 259 V HA 0.695 4.806 4.120 -0.014 0.000 0.310 259 V C -0.614 175.556 176.094 0.128 0.000 1.090 259 V CA -0.864 61.531 62.300 0.158 0.000 0.930 259 V CB 1.581 33.514 31.823 0.184 0.000 1.014 259 V HN 0.891 nan 8.190 nan 0.000 0.425 260 E N 2.601 122.865 120.200 0.106 0.000 2.220 260 E HA 0.250 4.591 4.350 -0.014 0.000 0.272 260 E C 0.804 177.441 176.600 0.061 0.000 1.099 260 E CA 0.312 56.759 56.400 0.078 0.000 0.907 260 E CB 0.400 30.139 29.700 0.064 0.000 1.022 260 E HN 0.840 nan 8.360 nan 0.000 0.428 261 c N 4.225 122.852 118.600 0.045 0.000 2.398 261 c HA -0.240 4.321 4.570 -0.014 0.000 0.279 261 c C 2.373 176.471 174.090 0.013 0.000 1.250 261 c CA 1.208 57.551 56.329 0.023 0.000 1.786 261 c CB -1.306 41.202 42.510 -0.004 0.000 2.018 261 c HN 0.888 nan 8.230 nan 0.000 0.494 262 A N 1.695 124.522 122.820 0.012 0.000 1.877 262 A HA -0.162 4.150 4.320 -0.014 0.000 0.216 262 A C 1.650 179.244 177.584 0.017 0.000 1.186 262 A CA 1.745 53.787 52.037 0.009 0.000 0.620 262 A CB -0.573 18.433 19.000 0.009 0.000 0.822 262 A HN 0.718 nan 8.150 nan 0.000 0.443 263 N N 0.281 118.999 118.700 0.030 0.000 2.471 263 N HA 0.011 4.742 4.740 -0.014 0.000 0.205 263 N C 0.982 176.516 175.510 0.039 0.000 1.251 263 N CA 0.133 53.206 53.050 0.038 0.000 0.843 263 N CB 0.083 38.602 38.487 0.052 0.000 1.044 263 N HN 0.366 nan 8.380 nan 0.000 0.461 264 L N 2.066 123.303 121.223 0.023 0.000 2.017 264 L HA -0.179 4.152 4.340 -0.014 0.000 0.208 264 L C 1.562 178.432 176.870 -0.000 0.000 1.073 264 L CA 1.726 56.568 54.840 0.005 0.000 0.745 264 L CB -0.620 41.428 42.059 -0.017 0.000 0.894 264 L HN 0.274 nan 8.230 nan 0.000 0.432 265 N N -1.824 116.878 118.700 0.003 0.000 2.550 265 N HA -0.112 4.619 4.740 -0.014 0.000 0.186 265 N C 1.148 176.669 175.510 0.019 0.000 1.110 265 N CA 0.944 53.997 53.050 0.005 0.000 0.912 265 N CB -0.263 38.224 38.487 0.001 0.000 0.968 265 N HN 0.255 nan 8.380 nan 0.000 0.448 266 V N -0.565 119.367 119.914 0.030 0.000 3.578 266 V HA 0.361 4.472 4.120 -0.014 0.000 0.290 266 V C 0.131 176.261 176.094 0.060 0.000 1.376 266 V CA -0.209 62.115 62.300 0.039 0.000 1.083 266 V CB -0.319 31.526 31.823 0.037 0.000 0.911 266 V HN 0.237 nan 8.190 nan 0.000 0.433 267 M N 2.875 122.520 119.600 0.075 0.000 2.288 267 M HA 0.428 4.899 4.480 -0.014 0.000 0.334 267 M C -2.189 174.196 176.300 0.142 0.000 1.150 267 M CA -1.540 53.836 55.300 0.127 0.000 1.118 267 M CB 1.171 33.873 32.600 0.169 0.000 1.501 267 M HN 0.028 nan 8.290 nan 0.000 0.462 268 P HA 0.193 nan 4.420 nan 0.000 0.279 268 P C -1.404 176.054 177.300 0.263 0.000 1.252 268 P CA -0.398 62.801 63.100 0.164 0.000 0.811 268 P CB 0.626 32.392 31.700 0.110 0.000 1.035 269 D N 0.261 120.778 120.400 0.195 0.000 2.345 269 D HA 0.233 4.865 4.640 -0.014 0.000 0.247 269 D C -0.289 176.134 176.300 0.204 0.000 1.108 269 D CA -0.019 54.128 54.000 0.246 0.000 0.894 269 D CB 0.816 41.708 40.800 0.152 0.000 1.203 269 D HN -0.019 nan 8.370 nan 0.000 0.430 270 V N 2.493 122.574 119.914 0.278 0.000 2.357 270 V HA 0.308 4.419 4.120 -0.014 0.000 0.284 270 V C 0.221 176.351 176.094 0.059 0.000 1.018 270 V CA -0.393 61.946 62.300 0.066 0.000 0.841 270 V CB 1.612 33.467 31.823 0.053 0.000 0.991 270 V HN 0.478 nan 8.190 nan 0.000 0.437 271 T N 5.863 120.343 114.554 -0.123 0.000 2.807 271 T HA 0.631 4.972 4.350 -0.014 0.000 0.279 271 T C -0.708 173.835 174.700 -0.262 0.000 0.993 271 T CA -0.116 61.955 62.100 -0.048 0.000 0.970 271 T CB 0.731 69.603 68.868 0.006 0.000 0.950 271 T HN 0.289 nan 8.240 nan 0.000 0.441 272 F N 1.994 122.025 119.950 0.134 0.000 2.388 272 F HA 0.354 4.869 4.527 -0.018 0.000 0.358 272 F C 1.018 176.883 175.800 0.108 0.000 1.122 272 F CA -0.807 57.230 58.000 0.060 0.000 1.056 272 F CB 1.325 40.367 39.000 0.071 0.000 1.155 272 F HN 0.341 nan 8.300 nan 0.000 0.461 273 T N 5.725 120.366 114.554 0.145 0.000 2.738 273 T HA 0.530 4.872 4.350 -0.014 0.000 0.298 273 T C -0.021 174.759 174.700 0.133 0.000 0.962 273 T CA -0.236 61.929 62.100 0.109 0.000 0.972 273 T CB -0.001 68.876 68.868 0.016 0.000 0.928 273 T HN 0.303 nan 8.240 nan 0.000 0.474 274 I N 3.719 124.428 120.570 0.231 0.000 2.382 274 I HA 0.313 4.474 4.170 -0.014 0.000 0.286 274 I C 0.558 176.769 176.117 0.156 0.000 1.002 274 I CA -0.802 60.605 61.300 0.177 0.000 1.135 274 I CB 1.309 39.396 38.000 0.145 0.000 1.288 274 I HN 0.527 nan 8.210 nan 0.000 0.448 275 N N 4.931 123.681 118.700 0.084 0.000 2.735 275 N HA -0.205 4.526 4.740 -0.014 0.000 0.248 275 N C 0.825 176.366 175.510 0.053 0.000 1.083 275 N CA 1.357 54.448 53.050 0.069 0.000 0.703 275 N CB -0.727 37.812 38.487 0.087 0.000 1.005 275 N HN 1.140 nan 8.380 nan 0.000 0.550 276 G N -3.159 105.663 108.800 0.036 0.000 2.179 276 G HA2 -0.281 3.670 3.960 -0.014 0.000 0.260 276 G HA3 -0.281 3.670 3.960 -0.014 0.000 0.260 276 G C 0.043 174.930 174.900 -0.022 0.000 0.977 276 G CA 0.398 45.503 45.100 0.008 0.000 0.641 276 G HN 0.767 nan 8.290 nan 0.000 0.533 277 V N 2.695 122.591 119.914 -0.030 0.000 2.472 277 V HA 0.608 4.719 4.120 -0.014 0.000 0.290 277 V C -1.737 174.189 176.094 -0.280 0.000 1.037 277 V CA -1.625 60.569 62.300 -0.177 0.000 0.908 277 V CB 2.003 33.672 31.823 -0.257 0.000 0.985 277 V HN 0.198 nan 8.190 nan 0.000 0.454 278 P HA 0.325 nan 4.420 nan 0.000 0.293 278 P C -1.638 175.384 177.300 -0.463 0.000 1.300 278 P CA -0.381 62.574 63.100 -0.241 0.000 0.792 278 P CB 0.557 32.183 31.700 -0.123 0.000 0.925 279 Y N 0.943 121.254 120.300 0.018 0.000 2.712 279 Y HA 0.251 4.790 4.550 -0.019 0.000 0.328 279 Y C 0.805 176.873 175.900 0.280 0.000 0.995 279 Y CA -0.234 57.822 58.100 -0.074 0.000 1.283 279 Y CB 0.830 39.141 38.460 -0.248 0.000 1.092 279 Y HN 0.179 nan 8.280 nan 0.000 0.519 280 T N 4.976 119.771 114.554 0.401 0.000 2.806 280 T HA 0.521 4.862 4.350 -0.014 0.000 0.290 280 T C -0.171 174.797 174.700 0.446 0.000 0.966 280 T CA -0.458 61.867 62.100 0.375 0.000 1.060 280 T CB 0.417 69.413 68.868 0.214 0.000 0.927 280 T HN 0.342 nan 8.240 nan 0.000 0.485 281 L N 3.583 125.080 121.223 0.457 0.000 2.316 281 L HA 0.405 4.736 4.340 -0.014 0.000 0.280 281 L C 0.818 177.911 176.870 0.372 0.000 1.006 281 L CA -0.865 54.236 54.840 0.436 0.000 0.836 281 L CB 1.353 43.801 42.059 0.649 0.000 1.221 281 L HN 0.703 nan 8.230 nan 0.000 0.418 282 S N 2.782 118.573 115.700 0.152 0.000 2.593 282 S HA 0.300 4.761 4.470 -0.014 0.000 0.269 282 S C -1.580 172.850 174.600 -0.283 0.000 1.334 282 S CA -1.079 57.137 58.200 0.027 0.000 1.015 282 S CB 0.704 63.891 63.200 -0.022 0.000 0.912 282 S HN 0.483 nan 8.310 nan 0.000 0.541 283 P HA -0.079 nan 4.420 nan 0.000 0.223 283 P C 1.134 178.016 177.300 -0.697 0.000 1.144 283 P CA 1.143 63.517 63.100 -1.209 0.000 0.783 283 P CB -0.422 31.003 31.700 -0.458 0.000 0.771 284 T N -0.354 113.993 114.554 -0.344 0.000 2.904 284 T HA 0.013 4.354 4.350 -0.014 0.000 0.267 284 T C 1.964 176.558 174.700 -0.176 0.000 1.059 284 T CA 1.456 63.438 62.100 -0.197 0.000 1.137 284 T CB -0.402 68.396 68.868 -0.117 0.000 0.879 284 T HN 0.110 nan 8.240 nan 0.000 0.467 285 A N 1.159 123.873 122.820 -0.178 0.000 1.975 285 A HA 0.071 4.383 4.320 -0.014 0.000 0.215 285 A C 1.675 179.248 177.584 -0.018 0.000 1.170 285 A CA 0.687 52.674 52.037 -0.083 0.000 0.656 285 A CB -0.522 18.460 19.000 -0.030 0.000 0.821 285 A HN 0.726 nan 8.150 nan 0.000 0.449 286 Y N -1.127 119.180 120.300 0.010 0.000 2.625 286 Y HA 0.546 5.088 4.550 -0.013 0.000 0.285 286 Y C -0.275 175.565 175.900 -0.100 0.000 1.168 286 Y CA -0.905 57.134 58.100 -0.102 0.000 1.250 286 Y CB -1.043 37.382 38.460 -0.059 0.000 1.130 286 Y HN -0.066 nan 8.280 nan 0.000 0.526 287 T N 2.881 117.434 114.554 -0.001 0.000 2.812 287 T HA 0.532 4.873 4.350 -0.014 0.000 0.282 287 T C -0.599 174.110 174.700 0.015 0.000 0.990 287 T CA -0.552 61.573 62.100 0.041 0.000 0.960 287 T CB 1.459 70.318 68.868 -0.014 0.000 0.948 287 T HN 0.172 nan 8.240 nan 0.000 0.438 288 L N 3.868 125.115 121.223 0.041 0.000 2.276 288 L HA 0.423 4.755 4.340 -0.014 0.000 0.286 288 L C 1.188 178.087 176.870 0.047 0.000 1.061 288 L CA -0.600 54.259 54.840 0.031 0.000 0.807 288 L CB 0.857 42.937 42.059 0.034 0.000 1.177 288 L HN 0.581 nan 8.230 nan 0.000 0.429 289 L N 0.953 122.196 121.223 0.033 0.000 2.558 289 L HA 0.027 4.358 4.340 -0.014 0.000 0.225 289 L C 1.005 177.914 176.870 0.066 0.000 1.128 289 L CA -0.050 54.816 54.840 0.043 0.000 0.868 289 L CB -0.293 41.777 42.059 0.018 0.000 1.006 289 L HN 0.727 nan 8.230 nan 0.000 0.454 297 F N 0.551 120.509 119.950 0.014 0.000 2.509 297 F HA 0.580 5.098 4.527 -0.015 0.000 0.334 297 F C 0.108 175.923 175.800 0.024 0.000 1.060 297 F CA -1.211 56.801 58.000 0.020 0.000 0.997 297 F CB 1.185 40.199 39.000 0.023 0.000 1.271 297 F HN -0.115 nan 8.300 nan 0.000 0.488 298 c N 1.518 120.252 118.600 0.224 0.000 2.319 298 c HA 0.736 5.297 4.570 -0.014 0.000 0.323 298 c C -0.218 173.969 174.090 0.161 0.000 1.277 298 c CA -0.851 55.566 56.329 0.147 0.000 1.517 298 c CB 0.115 42.683 42.510 0.097 0.000 2.206 298 c HN 0.830 nan 8.230 nan 0.000 0.486 299 S N 1.662 117.446 115.700 0.141 0.000 2.671 299 S HA 0.703 5.164 4.470 -0.014 0.000 0.299 299 S C -0.485 174.211 174.600 0.160 0.000 1.116 299 S CA -0.531 57.758 58.200 0.149 0.000 0.912 299 S CB 1.506 64.779 63.200 0.120 0.000 1.130 299 S HN 0.703 nan 8.310 nan 0.000 0.501 300 S N -0.364 115.455 115.700 0.198 0.000 2.548 300 S HA 0.460 4.921 4.470 -0.014 0.000 0.277 300 S C 1.155 175.806 174.600 0.086 0.000 1.315 300 S CA -0.124 58.199 58.200 0.205 0.000 1.050 300 S CB 0.062 63.416 63.200 0.256 0.000 0.918 300 S HN 1.057 nan 8.310 nan 0.000 0.497 301 G N 3.563 112.331 108.800 -0.053 0.000 3.141 301 G HA2 0.255 4.206 3.960 -0.014 0.000 0.218 301 G HA3 0.255 4.206 3.960 -0.014 0.000 0.218 301 G C -0.262 174.397 174.900 -0.400 0.000 1.170 301 G CA -0.125 44.839 45.100 -0.227 0.000 0.769 301 G HN 0.540 nan 8.290 nan 0.000 0.546 302 F N -0.505 119.480 119.950 0.059 0.000 2.492 302 F HA 0.674 5.192 4.527 -0.016 0.000 0.327 302 F C 0.196 175.952 175.800 -0.073 0.000 1.079 302 F CA -1.138 56.859 58.000 -0.004 0.000 0.967 302 F CB 2.201 41.175 39.000 -0.043 0.000 1.169 302 F HN -0.033 nan 8.300 nan 0.000 0.472 303 Q N 0.574 120.430 119.800 0.094 0.000 2.391 303 Q HA 0.558 4.889 4.340 -0.014 0.000 0.279 303 Q C -0.861 175.080 176.000 -0.099 0.000 1.028 303 Q CA -0.858 54.934 55.803 -0.020 0.000 0.836 303 Q CB 2.382 31.124 28.738 0.006 0.000 1.414 303 Q HN 0.928 nan 8.270 nan 0.000 0.397 304 G N 1.615 110.341 108.800 -0.123 0.000 2.403 304 G HA2 0.496 4.447 3.960 -0.014 0.000 0.259 304 G HA3 0.496 4.447 3.960 -0.014 0.000 0.259 304 G C -1.253 173.558 174.900 -0.147 0.000 1.244 304 G CA -0.126 44.871 45.100 -0.172 0.000 0.849 304 G HN 0.399 nan 8.290 nan 0.000 0.532 305 L N 1.875 122.977 121.223 -0.201 0.000 2.752 305 L HA 0.315 4.647 4.340 -0.014 0.000 0.257 305 L C -1.465 175.272 176.870 -0.222 0.000 0.968 305 L CA -0.742 53.990 54.840 -0.180 0.000 0.953 305 L CB 1.862 43.821 42.059 -0.166 0.000 1.286 305 L HN 0.439 nan 8.230 nan 0.000 0.443 306 D N 6.481 126.759 120.400 -0.204 0.000 2.380 306 D HA 0.319 4.950 4.640 -0.014 0.000 0.230 306 D C 0.096 176.214 176.300 -0.303 0.000 1.154 306 D CA -0.154 53.715 54.000 -0.218 0.000 0.859 306 D CB 1.709 42.420 40.800 -0.148 0.000 1.045 306 D HN 0.286 nan 8.370 nan 0.000 0.495 307 I N 3.528 123.956 120.570 -0.237 0.000 2.352 307 I HA 0.034 4.195 4.170 -0.014 0.000 0.290 307 I C 0.963 177.001 176.117 -0.131 0.000 1.036 307 I CA -0.392 60.780 61.300 -0.213 0.000 1.336 307 I CB 0.295 38.218 38.000 -0.128 0.000 1.407 307 I HN 0.179 nan 8.210 nan 0.000 0.497 308 H N 6.785 125.858 119.070 0.004 0.000 2.707 308 H HA 0.239 4.786 4.556 -0.014 0.000 0.359 308 H C -2.007 173.335 175.328 0.022 0.000 1.113 308 H CA -1.857 54.197 56.048 0.009 0.000 1.422 308 H CB 0.169 29.939 29.762 0.013 0.000 1.443 308 H HN 0.277 nan 8.280 nan 0.000 0.591 309 P HA 0.008 nan 4.420 nan 0.000 0.272 309 P C -1.328 176.024 177.300 0.087 0.000 1.240 309 P CA -0.887 62.270 63.100 0.094 0.000 0.791 309 P CB 0.337 32.075 31.700 0.064 0.000 0.978 310 P HA -0.006 nan 4.420 nan 0.000 0.236 310 P C 0.865 178.209 177.300 0.073 0.000 1.177 310 P CA 0.655 63.789 63.100 0.056 0.000 0.773 310 P CB -0.090 31.632 31.700 0.036 0.000 0.878 311 A N 0.737 123.617 122.820 0.099 0.000 1.858 311 A HA 0.149 4.460 4.320 -0.014 0.000 0.216 311 A C 1.615 179.272 177.584 0.121 0.000 1.190 311 A CA 1.483 53.608 52.037 0.146 0.000 0.617 311 A CB -1.373 17.758 19.000 0.218 0.000 0.827 311 A HN 0.361 nan 8.150 nan 0.000 0.443 312 G N -1.000 107.850 108.800 0.083 0.000 2.532 312 G HA2 0.499 4.450 3.960 -0.014 0.000 0.291 312 G HA3 0.499 4.450 3.960 -0.014 0.000 0.291 312 G C -2.609 172.319 174.900 0.046 0.000 1.349 312 G CA -1.165 43.958 45.100 0.038 0.000 1.038 312 G HN 0.262 nan 8.290 nan 0.000 0.518 313 P HA 0.354 nan 4.420 nan 0.000 0.274 313 P C -0.877 176.421 177.300 -0.003 0.000 1.231 313 P CA 0.003 63.094 63.100 -0.014 0.000 0.790 313 P CB 1.445 33.135 31.700 -0.016 0.000 0.951 314 L N 0.877 122.058 121.223 -0.069 0.000 2.415 314 L HA 0.508 4.840 4.340 -0.014 0.000 0.256 314 L C -0.771 176.042 176.870 -0.094 0.000 1.010 314 L CA -0.761 54.066 54.840 -0.021 0.000 0.826 314 L CB 2.082 44.101 42.059 -0.066 0.000 1.405 314 L HN 0.374 nan 8.230 nan 0.000 0.410 315 W N 2.016 123.263 121.300 -0.089 0.000 2.551 315 W HA 0.679 5.330 4.660 -0.014 0.000 0.330 315 W C -0.565 175.868 176.519 -0.144 0.000 1.063 315 W CA -0.138 57.148 57.345 -0.098 0.000 1.222 315 W CB 1.445 30.868 29.460 -0.062 0.000 1.349 315 W HN 0.083 nan 8.180 nan 0.000 0.536 316 I N 4.687 125.283 120.570 0.043 0.000 2.410 316 I HA 0.228 4.389 4.170 -0.014 0.000 0.286 316 I C -0.485 175.576 176.117 -0.092 0.000 1.009 316 I CA -0.884 60.382 61.300 -0.056 0.000 1.111 316 I CB 0.989 38.930 38.000 -0.099 0.000 1.262 316 I HN 0.098 nan 8.210 nan 0.000 0.443 317 L N 6.752 127.852 121.223 -0.206 0.000 2.356 317 L HA 0.369 4.701 4.340 -0.014 0.000 0.282 317 L C 1.026 177.835 176.870 -0.102 0.000 1.132 317 L CA -0.213 54.423 54.840 -0.339 0.000 0.923 317 L CB 0.046 41.618 42.059 -0.811 0.000 1.278 317 L HN 0.715 nan 8.230 nan 0.000 0.436 318 G N 0.931 109.714 108.800 -0.028 0.000 2.531 318 G HA2 0.059 4.010 3.960 -0.014 0.000 0.253 318 G HA3 0.059 4.010 3.960 -0.014 0.000 0.253 318 G C 0.464 175.392 174.900 0.047 0.000 1.439 318 G CA -0.263 44.839 45.100 0.004 0.000 1.056 318 G HN 0.491 nan 8.290 nan 0.000 0.555 319 D N -0.919 119.493 120.400 0.020 0.000 2.158 319 D HA -0.141 4.491 4.640 -0.014 0.000 0.197 319 D C 2.666 178.982 176.300 0.027 0.000 0.995 319 D CA 0.779 54.786 54.000 0.012 0.000 0.846 319 D CB -0.445 40.405 40.800 0.084 0.000 0.941 319 D HN 0.046 nan 8.370 nan 0.000 0.456 320 V N 0.544 120.480 119.914 0.038 0.000 2.380 320 V HA -0.253 3.858 4.120 -0.014 0.000 0.251 320 V C 2.075 178.215 176.094 0.077 0.000 1.063 320 V CA 1.389 63.705 62.300 0.027 0.000 1.055 320 V CB -0.484 31.326 31.823 -0.023 0.000 0.657 320 V HN 0.116 nan 8.190 nan 0.000 0.455 321 F N 0.070 120.003 119.950 -0.029 0.000 2.179 321 F HA 0.004 4.531 4.527 -0.000 0.000 0.292 321 F C 2.098 177.925 175.800 0.044 0.000 1.089 321 F CA 1.365 59.384 58.000 0.030 0.000 1.295 321 F CB -0.097 38.865 39.000 -0.062 0.000 1.041 321 F HN 0.021 nan 8.300 nan 0.000 0.487 322 I N 0.147 120.794 120.570 0.129 0.000 2.335 322 I HA -0.291 3.871 4.170 -0.014 0.000 0.251 322 I C 2.453 178.481 176.117 -0.149 0.000 1.129 322 I CA 1.162 62.452 61.300 -0.016 0.000 1.402 322 I CB -0.516 37.458 38.000 -0.043 0.000 1.069 322 I HN 0.091 nan 8.210 nan 0.000 0.424 323 R N 0.300 120.703 120.500 -0.161 0.000 2.120 323 R HA -0.164 4.167 4.340 -0.014 0.000 0.234 323 R C 2.225 178.377 176.300 -0.247 0.000 1.123 323 R CA 1.097 57.075 56.100 -0.203 0.000 0.975 323 R CB -0.051 30.170 30.300 -0.132 0.000 0.866 323 R HN 0.397 nan 8.270 nan 0.000 0.446 324 Q N -1.015 118.571 119.800 -0.356 0.000 2.269 324 Q HA 0.057 4.388 4.340 -0.014 0.000 0.201 324 Q C -0.216 175.160 176.000 -1.039 0.000 0.946 324 Q CA 0.886 56.281 55.803 -0.680 0.000 0.877 324 Q CB 0.538 28.795 28.738 -0.803 0.000 0.963 324 Q HN 0.164 nan 8.270 nan 0.000 0.472 325 F N 0.101 119.853 119.950 -0.330 0.000 2.577 325 F HA 0.202 4.724 4.527 -0.008 0.000 0.344 325 F C -0.405 175.290 175.800 -0.175 0.000 1.145 325 F CA -1.604 56.229 58.000 -0.278 0.000 0.996 325 F CB 0.713 39.402 39.000 -0.518 0.000 1.248 325 F HN -0.130 nan 8.300 nan 0.000 0.447 326 Y N 2.609 122.874 120.300 -0.058 0.000 2.895 326 Y HA 0.127 4.673 4.550 -0.007 0.000 0.334 326 Y C 0.083 175.824 175.900 -0.264 0.000 1.261 326 Y CA 0.378 58.418 58.100 -0.099 0.000 1.560 326 Y CB 0.392 38.829 38.460 -0.037 0.000 1.253 326 Y HN 0.514 nan 8.280 nan 0.000 0.582 327 S N 4.697 119.969 115.700 -0.714 0.000 2.482 327 S HA 0.677 5.139 4.470 -0.014 0.000 0.303 327 S C -1.163 172.756 174.600 -1.136 0.000 1.091 327 S CA -0.881 56.812 58.200 -0.846 0.000 1.057 327 S CB 1.663 64.450 63.200 -0.689 0.000 1.031 327 S HN 0.471 nan 8.310 nan 0.000 0.485 328 V N 3.459 122.690 119.914 -1.138 0.000 2.448 328 V HA 0.510 4.621 4.120 -0.014 0.000 0.295 328 V C -1.335 174.118 176.094 -1.068 0.000 1.025 328 V CA -0.630 61.136 62.300 -0.891 0.000 0.859 328 V CB 0.959 32.434 31.823 -0.580 0.000 0.988 328 V HN 0.828 nan 8.190 nan 0.000 0.431 329 F N 2.750 122.159 119.950 -0.901 0.000 2.347 329 F HA 0.453 4.973 4.527 -0.012 0.000 0.366 329 F C 0.158 175.465 175.800 -0.822 0.000 1.107 329 F CA -0.621 56.551 58.000 -1.380 0.000 1.058 329 F CB 1.249 38.684 39.000 -2.609 0.000 1.236 329 F HN 0.412 nan 8.300 nan 0.000 0.456 330 D N 3.175 123.545 120.400 -0.049 0.000 2.454 330 D HA 0.227 4.858 4.640 -0.014 0.000 0.225 330 D C 1.082 177.644 176.300 0.436 0.000 1.081 330 D CA -0.334 53.786 54.000 0.201 0.000 0.864 330 D CB 0.776 41.635 40.800 0.100 0.000 1.040 330 D HN 0.291 nan 8.370 nan 0.000 0.517 331 R N 2.369 123.171 120.500 0.503 0.000 2.189 331 R HA 0.046 4.377 4.340 -0.014 0.000 0.218 331 R C 1.795 178.249 176.300 0.257 0.000 1.074 331 R CA 0.782 57.136 56.100 0.423 0.000 0.991 331 R CB -0.317 30.253 30.300 0.451 0.000 0.883 331 R HN 0.538 nan 8.270 nan 0.000 0.457 332 G N 1.036 109.959 108.800 0.205 0.000 2.408 332 G HA2 -0.197 3.754 3.960 -0.014 0.000 0.217 332 G HA3 -0.197 3.754 3.960 -0.014 0.000 0.217 332 G C 1.144 176.084 174.900 0.067 0.000 1.150 332 G CA 0.405 45.573 45.100 0.114 0.000 0.776 332 G HN 0.298 nan 8.290 nan 0.000 0.542 333 N N 0.481 119.208 118.700 0.045 0.000 2.171 333 N HA 0.032 4.763 4.740 -0.014 0.000 0.212 333 N C -0.188 175.354 175.510 0.053 0.000 1.184 333 N CA -0.201 52.843 53.050 -0.010 0.000 0.888 333 N CB 0.387 38.781 38.487 -0.155 0.000 1.038 333 N HN 0.103 nan 8.380 nan 0.000 0.517 334 N N 1.936 120.737 118.700 0.167 0.000 2.671 334 N HA -0.190 4.541 4.740 -0.014 0.000 0.261 334 N C -0.480 175.184 175.510 0.257 0.000 1.053 334 N CA 0.899 54.101 53.050 0.253 0.000 0.732 334 N CB -0.715 37.866 38.487 0.156 0.000 0.887 334 N HN 0.619 nan 8.380 nan 0.000 0.546 335 R N -2.777 117.929 120.500 0.344 0.000 2.781 335 R HA 0.752 5.083 4.340 -0.014 0.000 0.269 335 R C -1.244 175.308 176.300 0.420 0.000 1.025 335 R CA -1.008 55.288 56.100 0.325 0.000 0.914 335 R CB 1.263 31.666 30.300 0.173 0.000 1.236 335 R HN -0.121 nan 8.270 nan 0.000 0.465 336 V N 0.331 120.442 119.914 0.329 0.000 2.555 336 V HA 0.672 4.784 4.120 -0.014 0.000 0.302 336 V C 0.061 176.122 176.094 -0.054 0.000 1.038 336 V CA -0.480 61.838 62.300 0.030 0.000 0.887 336 V CB 1.888 33.639 31.823 -0.121 0.000 0.991 336 V HN 0.922 nan 8.190 nan 0.000 0.434 337 G N 4.299 112.793 108.800 -0.510 0.000 2.372 337 G HA2 0.749 4.700 3.960 -0.014 0.000 0.323 337 G HA3 0.749 4.700 3.960 -0.014 0.000 0.323 337 G C -1.201 173.203 174.900 -0.826 0.000 1.152 337 G CA -0.444 43.995 45.100 -1.102 0.000 0.906 337 G HN 0.562 nan 8.290 nan 0.000 0.460 338 L N 1.033 121.864 121.223 -0.652 0.000 2.388 338 L HA 0.898 5.229 4.340 -0.014 0.000 0.264 338 L C 0.019 176.724 176.870 -0.275 0.000 0.998 338 L CA -0.969 53.612 54.840 -0.431 0.000 0.817 338 L CB 2.441 44.240 42.059 -0.433 0.000 1.338 338 L HN 0.747 nan 8.230 nan 0.000 0.414 339 A N 2.323 125.090 122.820 -0.089 0.000 2.599 339 A HA 0.742 5.053 4.320 -0.014 0.000 0.294 339 A C -3.003 174.744 177.584 0.272 0.000 1.055 339 A CA -1.203 50.863 52.037 0.049 0.000 0.683 339 A CB 1.559 20.433 19.000 -0.209 0.000 1.278 339 A HN 0.373 nan 8.150 nan 0.000 0.412 340 P HA 0.314 nan 4.420 nan 0.000 0.261 340 P C 0.160 177.513 177.300 0.087 0.000 1.183 340 P CA 0.718 63.891 63.100 0.122 0.000 0.761 340 P CB 0.697 32.453 31.700 0.094 0.000 0.785 341 A N 3.541 126.356 122.820 -0.008 0.000 2.346 341 A HA 0.462 4.773 4.320 -0.014 0.000 0.252 341 A C 0.124 177.755 177.584 0.078 0.000 1.089 341 A CA 0.040 52.144 52.037 0.111 0.000 0.797 341 A CB 0.230 19.301 19.000 0.118 0.000 1.047 341 A HN 0.382 nan 8.150 nan 0.000 0.494 342 V N 0.000 119.984 119.914 0.117 0.000 2.409 342 V HA 0.000 4.111 4.120 -0.014 0.000 0.244 342 V CA 0.000 62.328 62.300 0.047 0.000 1.235 342 V CB 0.000 31.794 31.823 -0.049 0.000 1.184 342 V HN 0.000 nan 8.190 nan 0.000 0.556