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 2v5h_1_A DATA FIRST_RESID 8 DATA SEQUENCE AGAADRVRIL SEALPYLQQF AGRTVVVKYG GAAMKQEELK EAVMRDIVFL DATA SEQUENCE ACVGMRPVVV HGGGPEINAW LGRVGIEPQF HNGLRVTDAD TMEVVEMVLV DATA SEQUENCE GRVNKDIVSR INTTGGRAVG FCGTDGRLVL ARPHDQEGIG FVGEVNSVNS DATA SEQUENCE EVIEPLLERG YIPVISSVAA DENGQSFNIN ADTVAGEIAA ALNAEKLILL DATA SEQUENCE TDTRGILEDP KRPESLIPRL NIPQSRELIA QGIVGGGMIP KVDCCIRSLA DATA SEQUENCE QGVRAAHIID GRIPHALLLE IFTDAGIGTM IVGS 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 8 A HA 0.000 nan 4.320 nan 0.000 0.244 8 A C 0.000 177.583 177.584 -0.001 0.000 1.274 8 A CA 0.000 52.036 52.037 -0.001 0.000 0.836 8 A CB 0.000 18.999 19.000 -0.001 0.000 0.831 9 G N -1.666 107.133 108.800 -0.002 0.000 2.568 9 G HA2 0.840 4.801 3.960 0.000 0.000 0.293 9 G HA3 0.840 4.801 3.960 0.000 0.000 0.293 9 G C 0.469 175.367 174.900 -0.002 0.000 1.347 9 G CA 0.226 45.325 45.100 -0.002 0.000 1.039 9 G HN 1.469 nan 8.290 nan 0.000 0.523 10 A N -1.903 120.915 122.820 -0.003 0.000 2.064 10 A HA 0.646 4.966 4.320 0.000 0.000 0.124 10 A C 0.657 178.237 177.584 -0.005 0.000 1.521 10 A CA 0.905 52.940 52.037 -0.004 0.000 2.622 10 A CB -0.540 18.458 19.000 -0.003 0.000 2.716 10 A HN 1.957 nan 8.150 nan 0.000 1.217 11 A N 1.495 124.311 122.820 -0.006 0.000 2.798 11 A HA 0.470 4.790 4.320 0.000 0.000 0.316 11 A C -0.321 177.258 177.584 -0.008 0.000 1.506 11 A CA 0.107 52.139 52.037 -0.008 0.000 1.162 11 A CB -0.621 18.374 19.000 -0.009 0.000 1.138 11 A HN 0.376 nan 8.150 nan 0.000 0.532 12 D N 2.727 123.122 120.400 -0.008 0.000 2.885 12 D HA 0.014 4.654 4.640 0.000 0.000 0.234 12 D C 0.952 177.246 176.300 -0.011 0.000 1.129 12 D CA -0.108 53.887 54.000 -0.007 0.000 0.991 12 D CB 0.134 40.931 40.800 -0.005 0.000 1.137 12 D HN 0.589 nan 8.370 nan 0.000 0.459 13 R N 0.046 120.538 120.500 -0.013 0.000 2.341 13 R HA -0.057 4.283 4.340 0.000 0.000 0.213 13 R C 1.850 178.141 176.300 -0.015 0.000 1.082 13 R CA 0.169 56.258 56.100 -0.019 0.000 1.017 13 R CB 0.068 30.356 30.300 -0.021 0.000 0.860 13 R HN 0.193 nan 8.270 nan 0.000 0.473 14 V N 1.593 121.501 119.914 -0.009 0.000 2.407 14 V HA -0.181 3.939 4.120 0.000 0.000 0.245 14 V C 2.694 178.788 176.094 -0.001 0.000 1.041 14 V CA 1.477 63.775 62.300 -0.004 0.000 1.040 14 V CB -0.404 31.417 31.823 -0.002 0.000 0.671 14 V HN 0.323 nan 8.190 nan 0.000 0.455 15 R N -0.011 120.489 120.500 -0.000 0.000 2.091 15 R HA -0.195 4.145 4.340 0.000 0.000 0.238 15 R C 2.127 178.431 176.300 0.006 0.000 1.136 15 R CA 2.287 58.389 56.100 0.005 0.000 0.959 15 R CB -0.462 29.840 30.300 0.004 0.000 0.856 15 R HN 0.431 nan 8.270 nan 0.000 0.437 16 I N 0.904 121.471 120.570 -0.005 0.000 2.226 16 I HA -0.248 3.922 4.170 0.000 0.000 0.245 16 I C 2.240 178.350 176.117 -0.011 0.000 1.100 16 I CA 0.755 62.047 61.300 -0.013 0.000 1.374 16 I CB -0.319 37.659 38.000 -0.036 0.000 1.057 16 I HN 0.201 nan 8.210 nan 0.000 0.413 17 L N -0.315 120.901 121.223 -0.011 0.000 2.017 17 L HA -0.190 4.150 4.340 0.000 0.000 0.208 17 L C 2.672 179.552 176.870 0.016 0.000 1.073 17 L CA 1.848 56.685 54.840 -0.005 0.000 0.745 17 L CB -0.952 41.106 42.059 -0.002 0.000 0.894 17 L HN 0.257 nan 8.230 nan 0.000 0.432 18 S N -1.056 114.656 115.700 0.019 0.000 2.399 18 S HA -0.194 4.276 4.470 0.000 0.000 0.231 18 S C 1.846 176.476 174.600 0.050 0.000 1.022 18 S CA 1.335 59.553 58.200 0.029 0.000 0.983 18 S CB -0.195 63.017 63.200 0.021 0.000 0.803 18 S HN 0.560 nan 8.310 nan 0.000 0.480 19 E N 0.230 120.464 120.200 0.056 0.000 2.347 19 E HA 0.052 4.402 4.350 0.000 0.000 0.196 19 E C 1.937 178.642 176.600 0.175 0.000 1.008 19 E CA 0.649 57.107 56.400 0.096 0.000 0.852 19 E CB -0.133 29.616 29.700 0.082 0.000 0.783 19 E HN 0.613 nan 8.360 nan 0.000 0.505 20 A N 0.921 123.825 122.820 0.141 0.000 2.206 20 A HA -0.034 4.287 4.320 0.000 0.000 0.211 20 A C 1.943 179.705 177.584 0.296 0.000 1.158 20 A CA 0.146 52.319 52.037 0.225 0.000 0.761 20 A CB -0.307 18.710 19.000 0.030 0.000 0.801 20 A HN 0.229 nan 8.150 nan 0.000 0.473 21 L N 0.101 121.427 121.223 0.172 0.000 1.971 21 L HA -0.156 4.184 4.340 0.000 0.000 0.215 21 L C -0.554 176.377 176.870 0.102 0.000 1.072 21 L CA 2.351 57.261 54.840 0.117 0.000 0.758 21 L CB -1.212 40.883 42.059 0.060 0.000 0.889 21 L HN 0.236 nan 8.230 nan 0.000 0.433 22 P HA -0.193 nan 4.420 nan 0.000 0.216 22 P C 0.990 178.183 177.300 -0.179 0.000 1.150 22 P CA 1.626 64.645 63.100 -0.136 0.000 0.843 22 P CB -0.088 31.440 31.700 -0.287 0.000 0.787 23 Y N -1.020 119.343 120.300 0.106 0.000 2.184 23 Y HA -0.093 4.457 4.550 0.000 0.000 0.290 23 Y C 2.375 178.423 175.900 0.247 0.000 1.129 23 Y CA 0.835 59.037 58.100 0.170 0.000 1.144 23 Y CB -1.469 37.252 38.460 0.435 0.000 0.995 23 Y HN -0.185 nan 8.280 nan 0.000 0.513 24 L N -0.149 121.380 121.223 0.510 0.000 2.042 24 L HA -0.313 4.027 4.340 0.000 0.000 0.210 24 L C 2.437 179.422 176.870 0.191 0.000 1.076 24 L CA 1.638 56.719 54.840 0.401 0.000 0.749 24 L CB -0.732 41.483 42.059 0.261 0.000 0.893 24 L HN 0.295 nan 8.230 nan 0.000 0.432 25 Q N -0.618 119.232 119.800 0.084 0.000 2.084 25 Q HA -0.285 4.055 4.340 0.000 0.000 0.202 25 Q C 2.294 178.251 176.000 -0.072 0.000 0.978 25 Q CA 1.624 57.428 55.803 0.002 0.000 0.844 25 Q CB -0.150 28.569 28.738 -0.032 0.000 0.898 25 Q HN 0.504 nan 8.270 nan 0.000 0.426 26 Q N -0.280 119.399 119.800 -0.202 0.000 2.170 26 Q HA -0.127 4.213 4.340 0.000 0.000 0.203 26 Q C 0.484 176.170 176.000 -0.524 0.000 0.976 26 Q CA 1.136 56.651 55.803 -0.479 0.000 0.858 26 Q CB 0.210 28.444 28.738 -0.840 0.000 0.907 26 Q HN 0.375 nan 8.270 nan 0.000 0.433 27 F N -0.241 119.746 119.950 0.060 0.000 2.698 27 F HA 0.431 4.958 4.527 0.000 0.000 0.304 27 F C 0.349 176.185 175.800 0.060 0.000 1.108 27 F CA -0.732 57.296 58.000 0.047 0.000 1.263 27 F CB 0.512 39.524 39.000 0.020 0.000 1.013 27 F HN -0.049 nan 8.300 nan 0.000 0.532 28 A N 0.689 123.609 122.820 0.166 0.000 2.580 28 A HA 0.322 4.642 4.320 0.000 0.000 0.244 28 A C 1.622 179.272 177.584 0.111 0.000 1.045 28 A CA 1.036 53.146 52.037 0.122 0.000 0.761 28 A CB -0.753 18.288 19.000 0.068 0.000 0.962 28 A HN 1.038 nan 8.150 nan 0.000 0.512 29 G N 2.133 110.992 108.800 0.098 0.000 2.196 29 G HA2 -0.268 3.692 3.960 0.000 0.000 0.268 29 G HA3 -0.268 3.692 3.960 0.000 0.000 0.268 29 G C 0.521 175.471 174.900 0.083 0.000 0.975 29 G CA 0.660 45.805 45.100 0.075 0.000 0.648 29 G HN 0.856 nan 8.290 nan 0.000 0.538 30 R N 0.458 121.029 120.500 0.117 0.000 2.531 30 R HA 0.491 4.831 4.340 0.000 0.000 0.273 30 R C 0.133 176.471 176.300 0.064 0.000 1.070 30 R CA -0.017 56.147 56.100 0.107 0.000 1.112 30 R CB 0.296 30.702 30.300 0.177 0.000 1.049 30 R HN 0.166 nan 8.270 nan 0.000 0.508 31 T N 1.405 115.984 114.554 0.042 0.000 2.799 31 T HA 0.356 4.706 4.350 0.000 0.000 0.286 31 T C -0.219 174.479 174.700 -0.003 0.000 0.973 31 T CA -0.425 61.689 62.100 0.024 0.000 1.035 31 T CB 1.127 70.010 68.868 0.026 0.000 0.932 31 T HN 0.143 nan 8.240 nan 0.000 0.469 32 V N 4.336 124.244 119.914 -0.010 0.000 2.409 32 V HA 0.344 4.465 4.120 0.000 0.000 0.290 32 V C -0.245 175.848 176.094 -0.002 0.000 1.017 32 V CA -0.826 61.453 62.300 -0.035 0.000 0.841 32 V CB 1.790 33.566 31.823 -0.077 0.000 1.003 32 V HN 0.693 nan 8.190 nan 0.000 0.426 33 V N 6.030 125.949 119.914 0.008 0.000 2.350 33 V HA 0.419 4.539 4.120 0.000 0.000 0.276 33 V C -0.048 176.069 176.094 0.039 0.000 1.028 33 V CA -0.441 61.876 62.300 0.029 0.000 0.860 33 V CB 1.735 33.577 31.823 0.031 0.000 0.990 33 V HN 0.605 nan 8.190 nan 0.000 0.453 34 V N 5.526 125.473 119.914 0.055 0.000 2.384 34 V HA 0.416 4.536 4.120 0.000 0.000 0.287 34 V C 0.253 176.416 176.094 0.115 0.000 1.020 34 V CA -0.931 61.412 62.300 0.072 0.000 0.850 34 V CB 1.775 33.635 31.823 0.062 0.000 0.987 34 V HN 0.689 nan 8.190 nan 0.000 0.436 35 K N 4.780 125.249 120.400 0.114 0.000 2.284 35 K HA 0.196 4.516 4.320 0.000 0.000 0.287 35 K C -1.253 175.458 176.600 0.184 0.000 1.081 35 K CA -0.427 55.942 56.287 0.137 0.000 0.910 35 K CB 0.545 33.099 32.500 0.091 0.000 1.088 35 K HN 0.657 nan 8.250 nan 0.000 0.478 36 Y N 3.327 123.678 120.300 0.085 0.000 2.367 36 Y HA 0.527 5.077 4.550 0.000 0.000 0.342 36 Y C -0.067 175.885 175.900 0.087 0.000 0.979 36 Y CA -0.099 58.045 58.100 0.074 0.000 1.161 36 Y CB 0.817 39.321 38.460 0.073 0.000 1.155 36 Y HN 0.703 nan 8.280 nan 0.000 0.503 37 G N 2.258 110.889 108.800 -0.282 0.000 2.548 37 G HA2 0.523 4.483 3.960 0.000 0.000 0.301 37 G HA3 0.523 4.483 3.960 0.000 0.000 0.301 37 G C -0.172 174.599 174.900 -0.216 0.000 1.349 37 G CA -0.131 44.788 45.100 -0.301 0.000 0.792 37 G HN 1.437 nan 8.290 nan 0.000 0.481 38 G N -0.457 108.254 108.800 -0.148 0.000 2.547 38 G HA2 0.169 4.129 3.960 0.000 0.000 0.271 38 G HA3 0.169 4.129 3.960 0.000 0.000 0.271 38 G C 1.581 176.422 174.900 -0.097 0.000 1.209 38 G CA 2.060 47.104 45.100 -0.093 0.000 0.959 38 G HN 2.162 nan 8.290 nan 0.000 0.563 39 A N -0.515 122.270 122.820 -0.059 0.000 1.933 39 A HA 0.327 4.647 4.320 0.000 0.000 0.218 39 A C 3.046 180.610 177.584 -0.033 0.000 1.175 39 A CA 3.442 55.455 52.037 -0.040 0.000 0.628 39 A CB -1.073 17.913 19.000 -0.022 0.000 0.814 39 A HN 2.377 nan 8.150 nan 0.000 0.444 40 A N -0.787 122.018 122.820 -0.025 0.000 2.032 40 A HA -0.197 4.123 4.320 0.000 0.000 0.221 40 A C 2.200 179.818 177.584 0.056 0.000 1.165 40 A CA 2.044 54.106 52.037 0.042 0.000 0.645 40 A CB -0.455 18.609 19.000 0.107 0.000 0.807 40 A HN 0.661 nan 8.150 nan 0.000 0.453 41 M N -1.980 117.513 119.600 -0.179 0.000 2.534 41 M HA 0.102 4.582 4.480 0.000 0.000 0.263 41 M C 1.962 178.223 176.300 -0.065 0.000 1.152 41 M CA 1.285 56.423 55.300 -0.270 0.000 1.145 41 M CB 0.042 32.248 32.600 -0.657 0.000 1.333 41 M HN 0.377 nan 8.290 nan 0.000 0.477 42 K N 0.518 120.884 120.400 -0.056 0.000 2.005 42 K HA -0.011 4.309 4.320 0.000 0.000 0.206 42 K C 0.104 176.704 176.600 -0.000 0.000 1.044 42 K CA 0.746 57.020 56.287 -0.022 0.000 0.942 42 K CB 0.124 32.607 32.500 -0.028 0.000 0.727 42 K HN 0.366 nan 8.250 nan 0.000 0.439 43 Q N 1.056 120.857 119.800 0.001 0.000 2.304 43 Q HA -0.038 4.302 4.340 0.000 0.000 0.260 43 Q C 0.350 176.360 176.000 0.015 0.000 0.965 43 Q CA -0.257 55.549 55.803 0.005 0.000 0.898 43 Q CB 1.714 30.451 28.738 -0.001 0.000 1.196 43 Q HN 0.175 nan 8.270 nan 0.000 0.402 44 E N 2.939 123.146 120.200 0.012 0.000 2.085 44 E HA -0.267 4.083 4.350 0.000 0.000 0.194 44 E C 0.818 177.419 176.600 0.003 0.000 0.994 44 E CA 2.158 58.566 56.400 0.013 0.000 0.801 44 E CB 0.281 29.986 29.700 0.009 0.000 0.743 44 E HN 0.672 nan 8.360 nan 0.000 0.453 45 E N 0.377 120.573 120.200 -0.007 0.000 2.051 45 E HA -0.124 4.226 4.350 0.000 0.000 0.192 45 E C 2.287 178.856 176.600 -0.051 0.000 0.991 45 E CA 1.395 57.780 56.400 -0.025 0.000 0.799 45 E CB -0.458 29.229 29.700 -0.021 0.000 0.748 45 E HN 0.302 nan 8.360 nan 0.000 0.449 46 L N 0.782 121.986 121.223 -0.032 0.000 2.056 46 L HA -0.106 4.234 4.340 0.000 0.000 0.207 46 L C 2.620 179.485 176.870 -0.008 0.000 1.078 46 L CA 1.284 56.102 54.840 -0.037 0.000 0.749 46 L CB -0.494 41.565 42.059 -0.000 0.000 0.901 46 L HN 0.096 nan 8.230 nan 0.000 0.433 47 K N 0.290 120.718 120.400 0.046 0.000 2.032 47 K HA -0.242 4.078 4.320 0.000 0.000 0.209 47 K C 2.164 178.761 176.600 -0.006 0.000 1.048 47 K CA 1.510 57.852 56.287 0.092 0.000 0.927 47 K CB -0.024 32.545 32.500 0.116 0.000 0.712 47 K HN 0.167 nan 8.250 nan 0.000 0.441 48 E N 0.145 120.329 120.200 -0.026 0.000 2.077 48 E HA -0.167 4.184 4.350 0.000 0.000 0.193 48 E C 1.824 178.375 176.600 -0.080 0.000 0.989 48 E CA 1.212 57.587 56.400 -0.042 0.000 0.800 48 E CB -0.080 29.604 29.700 -0.028 0.000 0.746 48 E HN 0.451 nan 8.360 nan 0.000 0.452 49 A N 0.520 123.239 122.820 -0.169 0.000 1.930 49 A HA -0.110 4.210 4.320 0.000 0.000 0.217 49 A C 2.539 180.013 177.584 -0.183 0.000 1.175 49 A CA 1.236 53.062 52.037 -0.352 0.000 0.627 49 A CB -0.597 17.901 19.000 -0.836 0.000 0.815 49 A HN 0.156 nan 8.150 nan 0.000 0.443 50 V N 0.099 119.940 119.914 -0.120 0.000 2.287 50 V HA -0.320 3.800 4.120 0.000 0.000 0.248 50 V C 2.691 178.722 176.094 -0.106 0.000 1.053 50 V CA 2.161 64.407 62.300 -0.090 0.000 1.027 50 V CB -0.688 31.075 31.823 -0.099 0.000 0.646 50 V HN 0.507 nan 8.190 nan 0.000 0.447 51 M N -0.612 118.916 119.600 -0.120 0.000 2.132 51 M HA -0.099 4.381 4.480 0.000 0.000 0.263 51 M C 2.251 178.544 176.300 -0.012 0.000 1.065 51 M CA 1.544 56.788 55.300 -0.093 0.000 1.122 51 M CB -1.359 31.189 32.600 -0.086 0.000 1.365 51 M HN 0.280 nan 8.290 nan 0.000 0.411 52 R N 0.270 120.781 120.500 0.018 0.000 2.096 52 R HA -0.150 4.191 4.340 0.000 0.000 0.235 52 R C 1.691 178.077 176.300 0.145 0.000 1.127 52 R CA 1.332 57.484 56.100 0.088 0.000 0.968 52 R CB -0.316 30.056 30.300 0.120 0.000 0.861 52 R HN 0.393 nan 8.270 nan 0.000 0.440 53 D N 0.428 120.903 120.400 0.125 0.000 2.149 53 D HA -0.090 4.550 4.640 0.000 0.000 0.201 53 D C 1.881 178.293 176.300 0.187 0.000 0.972 53 D CA 0.785 54.883 54.000 0.164 0.000 0.835 53 D CB -0.025 40.852 40.800 0.129 0.000 0.966 53 D HN 0.080 nan 8.370 nan 0.000 0.476 54 I N 0.734 121.364 120.570 0.099 0.000 2.202 54 I HA -0.169 4.001 4.170 0.000 0.000 0.242 54 I C 2.436 178.614 176.117 0.102 0.000 1.091 54 I CA 0.680 62.027 61.300 0.078 0.000 1.368 54 I CB -0.900 37.104 38.000 0.006 0.000 1.058 54 I HN -0.078 nan 8.210 nan 0.000 0.410 55 V N 0.698 120.669 119.914 0.095 0.000 2.407 55 V HA -0.298 3.823 4.120 0.000 0.000 0.248 55 V C 2.376 178.535 176.094 0.109 0.000 1.055 55 V CA 1.640 63.987 62.300 0.079 0.000 1.049 55 V CB -0.811 31.048 31.823 0.060 0.000 0.662 55 V HN 0.258 nan 8.190 nan 0.000 0.455 56 F N 0.544 120.514 119.950 0.033 0.000 2.069 56 F HA -0.234 4.293 4.527 0.000 0.000 0.298 56 F C 2.139 177.980 175.800 0.069 0.000 1.113 56 F CA 1.888 59.910 58.000 0.036 0.000 1.214 56 F CB -0.255 38.767 39.000 0.037 0.000 0.978 56 F HN 0.020 nan 8.300 nan 0.000 0.474 57 L N -0.046 121.383 121.223 0.343 0.000 2.043 57 L HA -0.292 4.048 4.340 0.000 0.000 0.212 57 L C 2.781 179.699 176.870 0.079 0.000 1.075 57 L CA 1.364 56.355 54.840 0.251 0.000 0.752 57 L CB -1.388 40.807 42.059 0.226 0.000 0.891 57 L HN 0.306 nan 8.230 nan 0.000 0.432 58 A N -0.907 121.939 122.820 0.043 0.000 1.873 58 A HA -0.263 4.057 4.320 0.000 0.000 0.215 58 A C 2.483 180.036 177.584 -0.051 0.000 1.186 58 A CA 1.676 53.715 52.037 0.005 0.000 0.616 58 A CB -1.274 17.729 19.000 0.006 0.000 0.823 58 A HN 0.599 nan 8.150 nan 0.000 0.442 59 C N -1.107 118.132 119.300 -0.102 0.000 2.422 59 C HA 0.018 4.478 4.460 0.000 0.000 0.279 59 C C 2.288 177.154 174.990 -0.206 0.000 1.305 59 C CA 1.313 60.238 59.018 -0.156 0.000 1.757 59 C CB -1.148 26.480 27.740 -0.187 0.000 1.962 59 C HN 0.337 nan 8.230 nan 0.000 0.499 60 V N 0.854 120.607 119.914 -0.269 0.000 3.646 60 V HA 0.294 4.414 4.120 0.000 0.000 0.277 60 V C 1.776 177.836 176.094 -0.058 0.000 1.274 60 V CA 1.415 63.572 62.300 -0.239 0.000 1.164 60 V CB -0.419 31.149 31.823 -0.426 0.000 0.926 60 V HN 0.866 nan 8.190 nan 0.000 0.442 61 G N -0.320 108.460 108.800 -0.033 0.000 2.194 61 G HA2 -0.247 3.713 3.960 0.000 0.000 0.236 61 G HA3 -0.247 3.713 3.960 0.000 0.000 0.236 61 G C 0.256 175.185 174.900 0.049 0.000 0.987 61 G CA 0.255 45.362 45.100 0.011 0.000 0.635 61 G HN 0.415 nan 8.290 nan 0.000 0.520 62 M N -0.345 119.299 119.600 0.074 0.000 2.114 62 M HA 0.535 5.015 4.480 0.000 0.000 0.280 62 M C 0.877 177.213 176.300 0.060 0.000 1.209 62 M CA 0.016 55.369 55.300 0.088 0.000 1.044 62 M CB 0.580 33.252 32.600 0.119 0.000 1.404 62 M HN 0.054 nan 8.290 nan 0.000 0.499 63 R N 1.234 121.767 120.500 0.055 0.000 2.494 63 R HA 0.352 4.692 4.340 0.000 0.000 0.284 63 R C -2.582 173.746 176.300 0.046 0.000 1.525 63 R CA -1.569 54.561 56.100 0.049 0.000 1.460 63 R CB 0.273 30.601 30.300 0.047 0.000 1.134 63 R HN 0.323 nan 8.270 nan 0.000 0.592 64 P HA 0.100 nan 4.420 nan 0.000 0.275 64 P C -0.375 176.959 177.300 0.057 0.000 1.227 64 P CA -0.189 62.940 63.100 0.048 0.000 0.781 64 P CB 1.594 33.327 31.700 0.055 0.000 0.906 65 V N 3.993 123.939 119.914 0.054 0.000 2.531 65 V HA 0.229 4.349 4.120 0.000 0.000 0.301 65 V C 0.193 176.333 176.094 0.077 0.000 1.034 65 V CA -0.796 61.545 62.300 0.069 0.000 0.865 65 V CB 2.309 34.167 31.823 0.057 0.000 0.995 65 V HN 0.257 nan 8.190 nan 0.000 0.424 66 V N 5.809 125.781 119.914 0.098 0.000 2.394 66 V HA 0.497 4.617 4.120 0.000 0.000 0.282 66 V C -0.119 176.081 176.094 0.177 0.000 1.031 66 V CA -0.403 61.969 62.300 0.120 0.000 0.881 66 V CB 1.763 33.635 31.823 0.081 0.000 0.982 66 V HN 0.612 nan 8.190 nan 0.000 0.451 67 V N 5.513 125.536 119.914 0.183 0.000 2.555 67 V HA 0.680 4.800 4.120 0.000 0.000 0.302 67 V C -0.515 175.728 176.094 0.247 0.000 1.038 67 V CA -0.563 61.838 62.300 0.168 0.000 0.887 67 V CB 1.836 33.714 31.823 0.092 0.000 0.991 67 V HN 1.186 nan 8.190 nan 0.000 0.434 68 H N 1.440 120.592 119.070 0.136 0.000 3.037 68 H HA 0.874 5.430 4.556 0.000 0.000 0.355 68 H C -0.114 175.267 175.328 0.089 0.000 1.263 68 H CA -0.097 56.031 56.048 0.134 0.000 1.129 68 H CB 1.789 31.678 29.762 0.213 0.000 1.861 68 H HN 0.710 nan 8.280 nan 0.000 0.546 69 G N -0.856 108.008 108.800 0.105 0.000 3.407 69 G HA2 0.535 4.495 3.960 0.000 0.000 0.187 69 G HA3 0.535 4.495 3.960 0.000 0.000 0.187 69 G C 0.066 175.090 174.900 0.206 0.000 1.262 69 G CA -0.980 44.164 45.100 0.073 0.000 0.808 69 G HN 1.557 nan 8.290 nan 0.000 0.687 70 G N -1.185 107.689 108.800 0.124 0.000 3.268 70 G HA2 0.448 4.408 3.960 0.000 0.000 0.233 70 G HA3 0.448 4.408 3.960 0.000 0.000 0.233 70 G C 0.876 175.841 174.900 0.107 0.000 3.485 70 G CA 0.521 45.686 45.100 0.108 0.000 0.718 70 G HN 1.275 nan 8.290 nan 0.000 0.371 71 G N 1.583 110.446 108.800 0.104 0.000 2.599 71 G HA2 -0.177 3.783 3.960 0.000 0.000 0.219 71 G HA3 -0.177 3.783 3.960 0.000 0.000 0.219 71 G C 0.160 175.144 174.900 0.140 0.000 1.193 71 G CA 2.006 47.195 45.100 0.149 0.000 0.778 71 G HN 0.498 nan 8.290 nan 0.000 0.589 72 P HA -0.089 nan 4.420 nan 0.000 0.215 72 P C 1.852 179.204 177.300 0.087 0.000 1.157 72 P CA 1.320 64.462 63.100 0.069 0.000 0.874 72 P CB 0.028 31.745 31.700 0.028 0.000 0.790 73 E N -0.526 119.738 120.200 0.107 0.000 2.051 73 E HA -0.150 4.200 4.350 0.000 0.000 0.192 73 E C 2.086 178.834 176.600 0.247 0.000 0.991 73 E CA 1.020 57.519 56.400 0.165 0.000 0.799 73 E CB -0.771 29.035 29.700 0.178 0.000 0.748 73 E HN 0.264 nan 8.360 nan 0.000 0.449 74 I N 1.701 122.394 120.570 0.204 0.000 2.118 74 I HA -0.345 3.825 4.170 0.000 0.000 0.241 74 I C 2.055 178.283 176.117 0.185 0.000 1.070 74 I CA 1.129 62.548 61.300 0.199 0.000 1.327 74 I CB -0.492 37.589 38.000 0.135 0.000 1.034 74 I HN 0.058 nan 8.210 nan 0.000 0.405 75 N N 1.233 120.021 118.700 0.146 0.000 2.060 75 N HA -0.219 4.521 4.740 0.000 0.000 0.195 75 N C 1.890 177.441 175.510 0.068 0.000 1.028 75 N CA 1.886 55.005 53.050 0.115 0.000 0.861 75 N CB -0.590 37.970 38.487 0.122 0.000 1.029 75 N HN 0.439 nan 8.380 nan 0.000 0.428 76 A N 0.084 122.922 122.820 0.029 0.000 1.908 76 A HA -0.145 4.175 4.320 0.000 0.000 0.218 76 A C 2.174 179.655 177.584 -0.171 0.000 1.181 76 A CA 1.371 53.343 52.037 -0.108 0.000 0.627 76 A CB -1.078 17.805 19.000 -0.195 0.000 0.818 76 A HN 0.439 nan 8.150 nan 0.000 0.445 77 W N -0.187 121.123 121.300 0.017 0.000 2.409 77 W HA 0.039 4.699 4.660 0.000 0.000 0.299 77 W C 2.092 178.614 176.519 0.005 0.000 1.203 77 W CA 0.764 58.115 57.345 0.010 0.000 1.298 77 W CB -0.414 29.052 29.460 0.009 0.000 1.127 77 W HN 0.195 nan 8.180 nan 0.000 0.528 78 L N 0.010 121.362 121.223 0.214 0.000 2.043 78 L HA -0.216 4.124 4.340 0.000 0.000 0.212 78 L C 2.617 179.531 176.870 0.074 0.000 1.075 78 L CA 1.589 56.500 54.840 0.118 0.000 0.752 78 L CB -1.479 40.626 42.059 0.076 0.000 0.891 78 L HN 0.178 nan 8.230 nan 0.000 0.432 79 G N -0.413 108.412 108.800 0.041 0.000 2.422 79 G HA2 -0.223 3.737 3.960 0.000 0.000 0.218 79 G HA3 -0.223 3.737 3.960 0.000 0.000 0.218 79 G C 1.693 176.589 174.900 -0.006 0.000 1.146 79 G CA 0.315 45.417 45.100 0.004 0.000 0.769 79 G HN 0.310 nan 8.290 nan 0.000 0.547 80 R N -0.321 120.168 120.500 -0.018 0.000 2.237 80 R HA 0.039 4.379 4.340 0.000 0.000 0.219 80 R C 1.364 177.701 176.300 0.063 0.000 1.080 80 R CA 0.652 56.743 56.100 -0.015 0.000 0.995 80 R CB 0.048 30.291 30.300 -0.096 0.000 0.875 80 R HN 0.378 nan 8.270 nan 0.000 0.462 81 V N -0.818 119.148 119.914 0.087 0.000 3.427 81 V HA 0.255 4.375 4.120 0.000 0.000 0.305 81 V C 1.031 177.153 176.094 0.047 0.000 1.412 81 V CA 0.488 62.836 62.300 0.081 0.000 1.086 81 V CB 0.694 32.580 31.823 0.105 0.000 0.964 81 V HN 0.515 nan 8.190 nan 0.000 0.439 82 G N 1.382 110.203 108.800 0.035 0.000 2.143 82 G HA2 -0.257 3.703 3.960 0.000 0.000 0.248 82 G HA3 -0.257 3.703 3.960 0.000 0.000 0.248 82 G C 0.039 174.952 174.900 0.021 0.000 0.991 82 G CA 0.315 45.428 45.100 0.022 0.000 0.689 82 G HN 0.517 nan 8.290 nan 0.000 0.522 83 I N 0.620 121.206 120.570 0.027 0.000 2.385 83 I HA 0.353 4.524 4.170 0.000 0.000 0.294 83 I C 0.629 176.758 176.117 0.019 0.000 0.988 83 I CA -0.708 60.603 61.300 0.019 0.000 1.265 83 I CB 1.575 39.587 38.000 0.019 0.000 1.388 83 I HN 0.272 nan 8.210 nan 0.000 0.480 84 E N 7.953 128.161 120.200 0.013 0.000 2.229 84 E HA 0.316 4.666 4.350 0.000 0.000 0.283 84 E C -2.307 174.298 176.600 0.009 0.000 1.030 84 E CA -1.728 54.683 56.400 0.019 0.000 0.836 84 E CB 0.866 30.578 29.700 0.021 0.000 1.068 84 E HN 0.265 nan 8.360 nan 0.000 0.401 85 P HA -0.000 nan 4.420 nan 0.000 0.268 85 P C -1.354 175.951 177.300 0.010 0.000 1.204 85 P CA 0.186 63.291 63.100 0.008 0.000 0.768 85 P CB 0.575 32.355 31.700 0.133 0.000 0.842 86 Q N 2.047 121.747 119.800 -0.166 0.000 2.315 86 Q HA 0.580 4.920 4.340 0.000 0.000 0.273 86 Q C -1.891 173.933 176.000 -0.293 0.000 1.053 86 Q CA -0.564 55.194 55.803 -0.074 0.000 0.817 86 Q CB 1.185 29.901 28.738 -0.037 0.000 1.326 86 Q HN 0.263 nan 8.270 nan 0.000 0.423 87 F N 1.712 121.726 119.950 0.106 0.000 2.547 87 F HA 0.430 4.957 4.527 0.000 0.000 0.316 87 F C -0.087 175.835 175.800 0.204 0.000 1.121 87 F CA -0.573 57.492 58.000 0.109 0.000 0.911 87 F CB 1.807 40.839 39.000 0.053 0.000 1.179 87 F HN 0.494 nan 8.300 nan 0.000 0.443 88 H N 1.652 120.797 119.070 0.125 0.000 2.482 88 H HA 0.196 4.752 4.556 0.000 0.000 0.344 88 H C -0.313 175.075 175.328 0.101 0.000 1.151 88 H CA -1.117 54.977 56.048 0.076 0.000 1.300 88 H CB 1.016 30.792 29.762 0.024 0.000 1.494 88 H HN 0.478 nan 8.280 nan 0.000 0.542 89 N N 1.846 120.611 118.700 0.107 0.000 1.703 89 N HA -0.200 4.541 4.740 0.000 0.000 0.308 89 N C 1.307 176.868 175.510 0.087 0.000 1.310 89 N CA 1.314 54.405 53.050 0.068 0.000 0.904 89 N CB -0.456 38.051 38.487 0.034 0.000 1.234 89 N HN 0.968 nan 8.380 nan 0.000 0.486 90 G N 0.750 109.603 108.800 0.089 0.000 2.900 90 G HA2 -0.324 3.636 3.960 0.000 0.000 0.223 90 G HA3 -0.324 3.636 3.960 0.000 0.000 0.223 90 G C 0.064 175.070 174.900 0.176 0.000 1.293 90 G CA 0.221 45.367 45.100 0.076 0.000 0.792 90 G HN 0.498 nan 8.290 nan 0.000 0.527 91 L N 1.598 122.916 121.223 0.158 0.000 2.350 91 L HA 0.504 4.844 4.340 0.000 0.000 0.275 91 L C 1.182 178.163 176.870 0.186 0.000 1.099 91 L CA -0.784 54.130 54.840 0.125 0.000 0.808 91 L CB 1.220 43.241 42.059 -0.064 0.000 1.149 91 L HN 0.462 nan 8.230 nan 0.000 0.442 92 R N 2.239 122.780 120.500 0.068 0.000 2.401 92 R HA 0.226 4.567 4.340 0.000 0.000 0.299 92 R C -0.988 175.164 176.300 -0.246 0.000 1.064 92 R CA -0.559 55.341 56.100 -0.333 0.000 1.000 92 R CB 0.698 30.770 30.300 -0.380 0.000 0.973 92 R HN 0.434 nan 8.270 nan 0.000 0.438 93 V N 5.212 124.952 119.914 -0.289 0.000 2.403 93 V HA 0.050 4.170 4.120 0.000 0.000 0.265 93 V C 0.612 176.590 176.094 -0.194 0.000 1.034 93 V CA 0.402 62.566 62.300 -0.226 0.000 1.036 93 V CB 0.753 32.430 31.823 -0.243 0.000 1.032 93 V HN 0.854 nan 8.190 nan 0.000 0.478 94 T N 3.081 117.559 114.554 -0.128 0.000 2.977 94 T HA 0.380 4.730 4.350 0.000 0.000 0.346 94 T C -0.248 174.471 174.700 0.033 0.000 1.140 94 T CA -0.974 61.090 62.100 -0.060 0.000 1.040 94 T CB 0.353 69.197 68.868 -0.040 0.000 1.046 94 T HN 0.779 nan 8.240 nan 0.000 0.494 95 D N 3.650 124.062 120.400 0.020 0.000 2.384 95 D HA 0.426 5.067 4.640 0.000 0.000 0.244 95 D C 1.763 178.167 176.300 0.173 0.000 1.251 95 D CA -0.116 53.945 54.000 0.103 0.000 0.961 95 D CB 0.286 41.102 40.800 0.026 0.000 1.116 95 D HN 0.452 nan 8.370 nan 0.000 0.484 96 A N 0.591 123.550 122.820 0.230 0.000 1.896 96 A HA -0.315 4.005 4.320 0.000 0.000 0.220 96 A C 1.740 179.281 177.584 -0.073 0.000 1.206 96 A CA 2.405 54.445 52.037 0.004 0.000 0.647 96 A CB -1.011 18.002 19.000 0.022 0.000 0.828 96 A HN 0.664 nan 8.150 nan 0.000 0.455 97 D N -0.885 119.500 120.400 -0.025 0.000 2.092 97 D HA -0.096 4.545 4.640 0.000 0.000 0.193 97 D C 2.114 178.391 176.300 -0.037 0.000 0.994 97 D CA 1.950 55.930 54.000 -0.033 0.000 0.828 97 D CB -0.911 39.881 40.800 -0.014 0.000 0.963 97 D HN 0.453 nan 8.370 nan 0.000 0.450 98 T N 0.747 115.286 114.554 -0.026 0.000 2.746 98 T HA -0.188 4.162 4.350 0.000 0.000 0.267 98 T C 1.847 176.519 174.700 -0.047 0.000 1.039 98 T CA 1.248 63.330 62.100 -0.030 0.000 1.142 98 T CB -0.213 68.630 68.868 -0.040 0.000 0.866 98 T HN 0.027 nan 8.240 nan 0.000 0.444 99 M N 1.604 121.163 119.600 -0.068 0.000 2.159 99 M HA -0.057 4.423 4.480 0.000 0.000 0.263 99 M C 1.959 178.182 176.300 -0.128 0.000 1.063 99 M CA 1.498 56.728 55.300 -0.116 0.000 1.110 99 M CB -0.528 31.930 32.600 -0.238 0.000 1.374 99 M HN 0.225 nan 8.290 nan 0.000 0.411 100 E N -1.087 119.035 120.200 -0.130 0.000 2.058 100 E HA -0.202 4.148 4.350 0.000 0.000 0.194 100 E C 1.901 178.447 176.600 -0.090 0.000 0.997 100 E CA 1.837 58.168 56.400 -0.114 0.000 0.801 100 E CB -0.351 29.288 29.700 -0.101 0.000 0.746 100 E HN 0.396 nan 8.360 nan 0.000 0.450 101 V N 0.820 120.695 119.914 -0.065 0.000 2.427 101 V HA -0.203 3.917 4.120 0.000 0.000 0.248 101 V C 2.345 178.411 176.094 -0.047 0.000 1.051 101 V CA 1.127 63.397 62.300 -0.052 0.000 1.048 101 V CB -0.323 31.505 31.823 0.008 0.000 0.666 101 V HN 0.126 nan 8.190 nan 0.000 0.456 102 V N -0.156 119.738 119.914 -0.032 0.000 2.332 102 V HA -0.306 3.814 4.120 0.000 0.000 0.248 102 V C 2.486 178.566 176.094 -0.025 0.000 1.055 102 V CA 2.313 64.605 62.300 -0.013 0.000 1.038 102 V CB -0.519 31.296 31.823 -0.015 0.000 0.651 102 V HN 0.611 nan 8.190 nan 0.000 0.450 103 E N -0.559 119.611 120.200 -0.050 0.000 2.051 103 E HA -0.221 4.129 4.350 0.000 0.000 0.192 103 E C 2.311 178.874 176.600 -0.062 0.000 0.991 103 E CA 1.547 57.917 56.400 -0.051 0.000 0.799 103 E CB -0.126 29.531 29.700 -0.072 0.000 0.748 103 E HN 0.530 nan 8.360 nan 0.000 0.449 104 M N -0.061 119.479 119.600 -0.100 0.000 2.159 104 M HA -0.163 4.317 4.480 0.000 0.000 0.263 104 M C 2.320 178.518 176.300 -0.169 0.000 1.063 104 M CA 1.008 56.219 55.300 -0.149 0.000 1.110 104 M CB -0.035 32.440 32.600 -0.209 0.000 1.374 104 M HN 0.054 nan 8.290 nan 0.000 0.411 105 V N 0.637 120.461 119.914 -0.149 0.000 2.255 105 V HA -0.225 3.895 4.120 0.000 0.000 0.243 105 V C 2.279 178.375 176.094 0.004 0.000 1.038 105 V CA 1.524 63.757 62.300 -0.111 0.000 1.008 105 V CB -0.561 31.256 31.823 -0.010 0.000 0.645 105 V HN 0.432 nan 8.190 nan 0.000 0.449 106 L N -0.433 120.816 121.223 0.044 0.000 2.005 106 L HA -0.116 4.224 4.340 0.000 0.000 0.207 106 L C 2.448 179.406 176.870 0.147 0.000 1.072 106 L CA 1.248 56.163 54.840 0.125 0.000 0.744 106 L CB -0.654 41.449 42.059 0.074 0.000 0.895 106 L HN 0.209 nan 8.230 nan 0.000 0.433 107 V N -0.103 119.847 119.914 0.059 0.000 2.346 107 V HA -0.094 4.026 4.120 0.000 0.000 0.244 107 V C 2.516 178.627 176.094 0.027 0.000 1.037 107 V CA 1.899 64.230 62.300 0.051 0.000 1.029 107 V CB -0.945 30.886 31.823 0.012 0.000 0.663 107 V HN 0.527 nan 8.190 nan 0.000 0.454 108 G N -0.850 107.938 108.800 -0.020 0.000 2.411 108 G HA2 -0.146 3.814 3.960 0.000 0.000 0.213 108 G HA3 -0.146 3.814 3.960 0.000 0.000 0.213 108 G C 1.737 176.612 174.900 -0.041 0.000 1.166 108 G CA 0.703 45.774 45.100 -0.049 0.000 0.802 108 G HN 0.395 nan 8.290 nan 0.000 0.533 109 R N -0.606 119.871 120.500 -0.039 0.000 2.072 109 R HA 0.182 4.522 4.340 0.000 0.000 0.214 109 R C 2.541 178.856 176.300 0.024 0.000 1.168 109 R CA 0.644 56.735 56.100 -0.016 0.000 1.020 109 R CB -0.173 30.108 30.300 -0.032 0.000 0.914 109 R HN 0.137 nan 8.270 nan 0.000 0.449 110 V N 2.302 122.247 119.914 0.052 0.000 2.323 110 V HA -0.237 3.883 4.120 0.000 0.000 0.244 110 V C 2.308 178.351 176.094 -0.085 0.000 1.041 110 V CA 1.993 64.308 62.300 0.026 0.000 1.025 110 V CB -0.821 31.061 31.823 0.098 0.000 0.656 110 V HN 0.505 nan 8.190 nan 0.000 0.451 111 N N 0.411 119.119 118.700 0.013 0.000 2.061 111 N HA -0.234 4.506 4.740 0.000 0.000 0.193 111 N C 1.776 177.277 175.510 -0.016 0.000 1.030 111 N CA 1.458 54.528 53.050 0.033 0.000 0.856 111 N CB 0.007 38.640 38.487 0.243 0.000 1.023 111 N HN 0.290 nan 8.380 nan 0.000 0.424 112 K N 0.930 121.327 120.400 -0.005 0.000 2.228 112 K HA -0.072 4.248 4.320 0.000 0.000 0.202 112 K C 1.451 178.041 176.600 -0.017 0.000 1.051 112 K CA 0.591 56.869 56.287 -0.015 0.000 0.960 112 K CB -0.657 31.833 32.500 -0.016 0.000 0.743 112 K HN 0.347 nan 8.250 nan 0.000 0.458 113 D N 0.937 121.328 120.400 -0.015 0.000 2.117 113 D HA -0.102 4.538 4.640 0.000 0.000 0.197 113 D C 1.789 178.073 176.300 -0.026 0.000 0.987 113 D CA 1.031 55.027 54.000 -0.007 0.000 0.829 113 D CB 0.057 40.865 40.800 0.014 0.000 0.961 113 D HN 0.119 nan 8.370 nan 0.000 0.460 114 I N -0.432 120.102 120.570 -0.059 0.000 2.202 114 I HA -0.212 3.958 4.170 0.000 0.000 0.242 114 I C 2.466 178.548 176.117 -0.059 0.000 1.091 114 I CA 0.494 61.741 61.300 -0.088 0.000 1.368 114 I CB -0.280 37.633 38.000 -0.146 0.000 1.058 114 I HN -0.012 nan 8.210 nan 0.000 0.410 115 V N 0.009 119.902 119.914 -0.036 0.000 2.255 115 V HA -0.338 3.782 4.120 0.000 0.000 0.247 115 V C 2.647 178.732 176.094 -0.014 0.000 1.051 115 V CA 2.328 64.618 62.300 -0.016 0.000 1.018 115 V CB -0.651 31.162 31.823 -0.017 0.000 0.641 115 V HN 0.459 nan 8.190 nan 0.000 0.445 116 S N -0.646 115.045 115.700 -0.016 0.000 2.372 116 S HA -0.281 4.190 4.470 0.000 0.000 0.227 116 S C 2.160 176.755 174.600 -0.009 0.000 1.044 116 S CA 2.114 60.309 58.200 -0.009 0.000 1.050 116 S CB -0.244 62.952 63.200 -0.007 0.000 0.901 116 S HN 0.581 nan 8.310 nan 0.000 0.447 117 R N -0.014 120.476 120.500 -0.017 0.000 2.090 117 R HA 0.125 4.465 4.340 0.000 0.000 0.228 117 R C 2.347 178.636 176.300 -0.019 0.000 1.110 117 R CA 1.464 57.552 56.100 -0.019 0.000 0.973 117 R CB -0.396 29.886 30.300 -0.029 0.000 0.869 117 R HN 0.449 nan 8.270 nan 0.000 0.440 118 I N 1.370 121.925 120.570 -0.025 0.000 2.226 118 I HA -0.298 3.872 4.170 0.000 0.000 0.245 118 I C 1.641 177.759 176.117 0.001 0.000 1.100 118 I CA 1.140 62.432 61.300 -0.014 0.000 1.374 118 I CB -0.316 37.677 38.000 -0.012 0.000 1.057 118 I HN 0.160 nan 8.210 nan 0.000 0.413 119 N N 0.422 119.124 118.700 0.005 0.000 2.104 119 N HA -0.175 4.565 4.740 0.000 0.000 0.190 119 N C 1.927 177.441 175.510 0.006 0.000 1.024 119 N CA 2.175 55.231 53.050 0.010 0.000 0.853 119 N CB -0.722 37.773 38.487 0.013 0.000 1.008 119 N HN 0.469 nan 8.380 nan 0.000 0.424 120 T N -3.506 111.050 114.554 0.003 0.000 3.055 120 T HA 0.034 4.384 4.350 0.000 0.000 0.265 120 T C 1.565 176.268 174.700 0.005 0.000 1.111 120 T CA 0.938 63.041 62.100 0.004 0.000 1.118 120 T CB -0.481 68.389 68.868 0.003 0.000 0.909 120 T HN 0.013 nan 8.240 nan 0.000 0.501 121 T N 0.835 115.392 114.554 0.006 0.000 3.118 121 T HA 0.395 4.745 4.350 0.000 0.000 0.260 121 T C 1.677 176.384 174.700 0.012 0.000 1.139 121 T CA 0.681 62.788 62.100 0.012 0.000 1.085 121 T CB -0.364 68.512 68.868 0.014 0.000 0.934 121 T HN 0.771 nan 8.240 nan 0.000 0.518 122 G N 0.700 109.503 108.800 0.005 0.000 2.179 122 G HA2 -0.103 3.857 3.960 0.000 0.000 0.220 122 G HA3 -0.103 3.857 3.960 0.000 0.000 0.220 122 G C 0.434 175.328 174.900 -0.010 0.000 0.990 122 G CA -0.346 44.752 45.100 -0.002 0.000 0.646 122 G HN 0.829 nan 8.290 nan 0.000 0.517 123 G N -0.553 108.245 108.800 -0.003 0.000 2.621 123 G HA2 0.570 4.530 3.960 0.000 0.000 0.271 123 G HA3 0.570 4.530 3.960 0.000 0.000 0.271 123 G C -0.072 174.826 174.900 -0.003 0.000 1.236 123 G CA -0.657 44.437 45.100 -0.009 0.000 0.958 123 G HN 0.456 nan 8.290 nan 0.000 0.512 124 R N -0.119 120.380 120.500 -0.001 0.000 2.407 124 R HA 0.526 4.866 4.340 0.000 0.000 0.298 124 R C -0.236 176.169 176.300 0.176 0.000 1.166 124 R CA -0.349 55.789 56.100 0.062 0.000 1.006 124 R CB 1.623 31.899 30.300 -0.041 0.000 1.145 124 R HN 0.600 nan 8.270 nan 0.000 0.538 125 A N 2.282 125.182 122.820 0.134 0.000 2.303 125 A HA 0.724 5.044 4.320 0.000 0.000 0.317 125 A C -0.441 177.200 177.584 0.096 0.000 1.149 125 A CA -0.566 51.545 52.037 0.122 0.000 0.822 125 A CB 1.187 20.223 19.000 0.060 0.000 1.131 125 A HN 0.390 nan 8.150 nan 0.000 0.493 126 V N 1.088 121.042 119.914 0.067 0.000 2.623 126 V HA 0.624 4.744 4.120 0.000 0.000 0.304 126 V C 0.520 176.520 176.094 -0.156 0.000 1.054 126 V CA -0.236 62.005 62.300 -0.098 0.000 0.882 126 V CB 1.836 33.575 31.823 -0.140 0.000 1.002 126 V HN 1.220 nan 8.190 nan 0.000 0.424 127 G N 3.372 112.001 108.800 -0.285 0.000 2.335 127 G HA2 0.712 4.672 3.960 0.000 0.000 0.316 127 G HA3 0.712 4.672 3.960 0.000 0.000 0.316 127 G C -1.195 173.478 174.900 -0.380 0.000 1.129 127 G CA -0.165 44.833 45.100 -0.171 0.000 0.899 127 G HN 0.377 nan 8.290 nan 0.000 0.448 128 F N 0.491 120.466 119.950 0.042 0.000 2.618 128 F HA 0.646 5.173 4.527 0.000 0.000 0.332 128 F C 0.912 176.728 175.800 0.027 0.000 1.061 128 F CA -0.753 57.262 58.000 0.024 0.000 0.974 128 F CB 1.982 40.990 39.000 0.013 0.000 1.310 128 F HN 0.730 nan 8.300 nan 0.000 0.491 129 C N -1.107 118.328 119.300 0.226 0.000 2.871 129 C HA 0.789 5.249 4.460 0.000 0.000 0.351 129 C C 1.539 176.598 174.990 0.116 0.000 1.338 129 C CA -0.034 59.059 59.018 0.125 0.000 1.686 129 C CB 1.006 28.788 27.740 0.070 0.000 2.135 129 C HN 1.038 nan 8.230 nan 0.000 0.476 130 G N 0.047 108.886 108.800 0.064 0.000 2.450 130 G HA2 -0.169 3.791 3.960 0.000 0.000 0.220 130 G HA3 -0.169 3.791 3.960 0.000 0.000 0.220 130 G C 1.511 176.437 174.900 0.044 0.000 1.130 130 G CA 1.898 47.023 45.100 0.040 0.000 0.760 130 G HN 1.204 nan 8.290 nan 0.000 0.557 131 T N -0.029 114.560 114.554 0.058 0.000 2.995 131 T HA -0.025 4.325 4.350 0.000 0.000 0.269 131 T C 0.697 175.435 174.700 0.063 0.000 1.091 131 T CA 0.494 62.625 62.100 0.052 0.000 1.128 131 T CB -0.392 68.504 68.868 0.046 0.000 0.891 131 T HN 0.167 nan 8.240 nan 0.000 0.492 132 D N 1.717 122.180 120.400 0.106 0.000 2.363 132 D HA 0.299 4.939 4.640 0.000 0.000 0.263 132 D C 1.368 177.734 176.300 0.110 0.000 1.258 132 D CA 1.074 55.169 54.000 0.159 0.000 0.907 132 D CB 0.440 41.448 40.800 0.347 0.000 1.107 132 D HN 0.580 nan 8.370 nan 0.000 0.495 133 G N 3.858 112.702 108.800 0.073 0.000 2.168 133 G HA2 -0.408 3.552 3.960 0.000 0.000 0.257 133 G HA3 -0.408 3.552 3.960 0.000 0.000 0.257 133 G C 0.715 175.611 174.900 -0.007 0.000 0.997 133 G CA 0.151 45.266 45.100 0.024 0.000 0.708 133 G HN 0.624 nan 8.290 nan 0.000 0.520 134 R N -1.684 118.819 120.500 0.005 0.000 3.516 134 R HA -0.202 4.138 4.340 0.000 0.000 0.271 134 R C 1.742 178.025 176.300 -0.029 0.000 1.098 134 R CA 1.121 57.218 56.100 -0.006 0.000 0.732 134 R CB -2.105 28.190 30.300 -0.008 0.000 1.152 134 R HN 0.634 nan 8.270 nan 0.000 0.455 135 L N -0.166 121.030 121.223 -0.045 0.000 2.013 135 L HA -0.153 4.187 4.340 0.000 0.000 0.212 135 L C 0.604 177.444 176.870 -0.051 0.000 1.073 135 L CA 1.809 56.599 54.840 -0.084 0.000 0.753 135 L CB 0.236 42.218 42.059 -0.129 0.000 0.890 135 L HN 0.061 nan 8.230 nan 0.000 0.432 136 V N 0.733 120.632 119.914 -0.024 0.000 2.483 136 V HA 0.283 4.403 4.120 0.000 0.000 0.297 136 V C -0.063 176.026 176.094 -0.009 0.000 1.027 136 V CA -0.540 61.750 62.300 -0.016 0.000 0.855 136 V CB 2.050 33.870 31.823 -0.005 0.000 0.995 136 V HN 0.068 nan 8.190 nan 0.000 0.424 137 L N 4.402 125.613 121.223 -0.020 0.000 2.276 137 L HA 0.755 5.096 4.340 0.000 0.000 0.286 137 L C 0.540 177.379 176.870 -0.051 0.000 1.061 137 L CA -0.212 54.613 54.840 -0.025 0.000 0.807 137 L CB 1.477 43.517 42.059 -0.031 0.000 1.177 137 L HN 0.828 nan 8.230 nan 0.000 0.429 138 A N 5.872 128.652 122.820 -0.068 0.000 2.293 138 A HA 0.721 5.041 4.320 0.000 0.000 0.302 138 A C -0.396 177.007 177.584 -0.302 0.000 1.119 138 A CA -0.583 51.357 52.037 -0.161 0.000 0.823 138 A CB 0.875 19.795 19.000 -0.133 0.000 1.097 138 A HN 0.891 nan 8.150 nan 0.000 0.491 139 R N 0.754 121.037 120.500 -0.362 0.000 2.867 139 R HA 0.732 5.072 4.340 0.000 0.000 0.268 139 R C -3.260 172.730 176.300 -0.517 0.000 1.014 139 R CA -1.972 53.879 56.100 -0.414 0.000 0.946 139 R CB 0.882 31.055 30.300 -0.213 0.000 1.208 139 R HN 0.330 nan 8.270 nan 0.000 0.477 140 P HA -0.019 nan 4.420 nan 0.000 0.271 140 P C -0.860 176.423 177.300 -0.028 0.000 1.216 140 P CA -0.004 62.994 63.100 -0.170 0.000 0.776 140 P CB 0.377 32.088 31.700 0.018 0.000 0.881 141 H N 3.066 122.133 119.070 -0.005 0.000 2.852 141 H HA -0.026 4.530 4.556 0.000 0.000 0.362 141 H C 0.798 176.126 175.328 0.002 0.000 1.122 141 H CA 0.726 56.777 56.048 0.006 0.000 1.419 141 H CB 0.654 30.442 29.762 0.042 0.000 1.401 141 H HN 0.420 nan 8.280 nan 0.000 0.609 142 D N 1.946 122.192 120.400 -0.256 0.000 2.144 142 D HA -0.170 4.470 4.640 0.000 0.000 0.199 142 D C 0.704 177.066 176.300 0.103 0.000 0.984 142 D CA 1.046 54.997 54.000 -0.082 0.000 0.834 142 D CB 0.007 40.708 40.800 -0.165 0.000 0.955 142 D HN 0.473 nan 8.370 nan 0.000 0.465 143 Q N 2.179 122.193 119.800 0.356 0.000 2.239 143 Q HA -0.034 4.306 4.340 0.000 0.000 0.286 143 Q C -0.365 175.714 176.000 0.132 0.000 1.102 143 Q CA 0.357 56.307 55.803 0.246 0.000 0.936 143 Q CB 0.270 29.150 28.738 0.237 0.000 1.127 143 Q HN -0.000 nan 8.270 nan 0.000 0.380 144 E N 2.465 122.705 120.200 0.068 0.000 2.345 144 E HA 0.384 4.734 4.350 0.000 0.000 0.259 144 E C 0.694 177.284 176.600 -0.016 0.000 1.117 144 E CA 0.360 56.772 56.400 0.020 0.000 0.913 144 E CB 0.717 30.425 29.700 0.013 0.000 1.057 144 E HN 0.856 nan 8.360 nan 0.000 0.432 145 G N 1.143 109.908 108.800 -0.059 0.000 2.155 145 G HA2 -0.281 3.679 3.960 0.000 0.000 0.257 145 G HA3 -0.281 3.679 3.960 0.000 0.000 0.257 145 G C 0.639 175.425 174.900 -0.189 0.000 0.983 145 G CA 0.757 45.795 45.100 -0.104 0.000 0.676 145 G HN 0.575 nan 8.290 nan 0.000 0.528 146 I N -3.174 117.292 120.570 -0.173 0.000 4.009 146 I HA 0.581 4.751 4.170 0.000 0.000 0.331 146 I C 1.297 177.303 176.117 -0.185 0.000 1.462 146 I CA 0.272 61.441 61.300 -0.219 0.000 1.117 146 I CB 0.195 38.092 38.000 -0.172 0.000 1.091 146 I HN 1.172 nan 8.210 nan 0.000 0.410 147 G N 2.465 111.128 108.800 -0.228 0.000 2.509 147 G HA2 -0.306 3.654 3.960 0.000 0.000 0.259 147 G HA3 -0.306 3.654 3.960 0.000 0.000 0.259 147 G C -0.290 174.375 174.900 -0.392 0.000 1.169 147 G CA 0.243 45.124 45.100 -0.365 0.000 0.953 147 G HN 0.313 nan 8.290 nan 0.000 0.563 148 F N 1.416 121.282 119.950 -0.141 0.000 2.833 148 F HA 0.489 5.016 4.527 0.000 0.000 0.327 148 F C 1.024 176.836 175.800 0.020 0.000 1.184 148 F CA -0.267 57.564 58.000 -0.281 0.000 1.328 148 F CB 0.440 39.047 39.000 -0.654 0.000 1.440 148 F HN 0.257 nan 8.300 nan 0.000 0.569 149 V N 0.788 120.846 119.914 0.239 0.000 2.498 149 V HA 0.592 4.712 4.120 0.000 0.000 0.279 149 V C 0.758 177.101 176.094 0.415 0.000 1.048 149 V CA -0.618 61.825 62.300 0.239 0.000 0.967 149 V CB 1.022 32.869 31.823 0.040 0.000 0.988 149 V HN 0.496 nan 8.190 nan 0.000 0.473 150 G N 3.167 112.187 108.800 0.366 0.000 2.471 150 G HA2 0.663 4.623 3.960 0.000 0.000 0.332 150 G HA3 0.663 4.623 3.960 0.000 0.000 0.332 150 G C -0.891 174.109 174.900 0.167 0.000 1.176 150 G CA -0.350 44.876 45.100 0.210 0.000 0.949 150 G HN 0.521 nan 8.290 nan 0.000 0.488 151 E N -0.673 119.549 120.200 0.037 0.000 2.249 151 E HA 0.417 4.767 4.350 0.000 0.000 0.263 151 E C -0.498 176.081 176.600 -0.035 0.000 0.950 151 E CA -0.771 55.637 56.400 0.015 0.000 0.827 151 E CB 2.266 31.921 29.700 -0.075 0.000 1.220 151 E HN 0.137 nan 8.360 nan 0.000 0.411 152 V N 3.181 123.082 119.914 -0.022 0.000 2.405 152 V HA 0.045 4.165 4.120 0.000 0.000 0.264 152 V C 1.599 177.663 176.094 -0.050 0.000 1.048 152 V CA 0.135 62.417 62.300 -0.030 0.000 0.966 152 V CB 0.512 32.327 31.823 -0.013 0.000 1.015 152 V HN 0.599 nan 8.190 nan 0.000 0.477 153 N N 3.075 121.737 118.700 -0.064 0.000 2.220 153 N HA -0.026 4.714 4.740 0.000 0.000 0.182 153 N C 0.619 176.101 175.510 -0.047 0.000 1.023 153 N CA 1.000 54.011 53.050 -0.066 0.000 0.856 153 N CB 0.464 38.901 38.487 -0.083 0.000 0.997 153 N HN 0.748 nan 8.380 nan 0.000 0.429 154 S N -0.383 115.293 115.700 -0.041 0.000 2.579 154 S HA 0.560 5.030 4.470 0.000 0.000 0.272 154 S C -1.025 173.557 174.600 -0.030 0.000 1.141 154 S CA -0.850 57.330 58.200 -0.033 0.000 0.843 154 S CB 2.287 65.468 63.200 -0.031 0.000 1.122 154 S HN -0.111 nan 8.310 nan 0.000 0.468 155 V N 1.846 121.742 119.914 -0.029 0.000 2.555 155 V HA 0.581 4.701 4.120 0.000 0.000 0.302 155 V C -0.426 175.646 176.094 -0.037 0.000 1.038 155 V CA -0.707 61.573 62.300 -0.033 0.000 0.887 155 V CB 1.495 33.300 31.823 -0.030 0.000 0.991 155 V HN 1.013 nan 8.190 nan 0.000 0.434 156 N N 1.653 120.325 118.700 -0.047 0.000 2.524 156 N HA 0.232 4.972 4.740 0.000 0.000 0.261 156 N C 0.821 176.287 175.510 -0.073 0.000 0.998 156 N CA -0.042 52.978 53.050 -0.050 0.000 0.915 156 N CB 1.415 39.875 38.487 -0.044 0.000 1.187 156 N HN 0.707 nan 8.380 nan 0.000 0.507 157 S N 2.126 117.786 115.700 -0.066 0.000 2.593 157 S HA 0.021 4.491 4.470 0.000 0.000 0.217 157 S C 1.044 175.593 174.600 -0.086 0.000 0.966 157 S CA 0.048 58.198 58.200 -0.083 0.000 0.914 157 S CB 0.005 63.170 63.200 -0.057 0.000 0.776 157 S HN 0.650 nan 8.310 nan 0.000 0.523 158 E N 1.189 121.348 120.200 -0.068 0.000 2.219 158 E HA -0.125 4.225 4.350 0.000 0.000 0.198 158 E C 1.705 178.262 176.600 -0.071 0.000 0.998 158 E CA 1.550 57.917 56.400 -0.054 0.000 0.818 158 E CB -0.374 29.303 29.700 -0.039 0.000 0.741 158 E HN 0.608 nan 8.360 nan 0.000 0.477 159 V N 0.938 120.780 119.914 -0.119 0.000 2.591 159 V HA -0.153 3.967 4.120 0.000 0.000 0.249 159 V C 2.206 178.179 176.094 -0.202 0.000 1.053 159 V CA 1.427 63.637 62.300 -0.150 0.000 1.068 159 V CB -0.649 31.037 31.823 -0.227 0.000 0.689 159 V HN 0.349 nan 8.190 nan 0.000 0.462 160 I N -0.481 119.942 120.570 -0.244 0.000 3.708 160 I HA 0.120 4.290 4.170 0.000 0.000 0.302 160 I C 2.329 178.408 176.117 -0.064 0.000 1.255 160 I CA 0.722 61.893 61.300 -0.215 0.000 1.362 160 I CB -0.426 37.395 38.000 -0.298 0.000 1.100 160 I HN 0.356 nan 8.210 nan 0.000 0.434 161 E N 2.660 122.830 120.200 -0.049 0.000 2.107 161 E HA -0.047 4.303 4.350 0.000 0.000 0.191 161 E C -0.743 175.871 176.600 0.022 0.000 0.982 161 E CA 0.649 57.044 56.400 -0.007 0.000 0.809 161 E CB -1.644 28.050 29.700 -0.010 0.000 0.756 161 E HN 0.375 nan 8.360 nan 0.000 0.459 162 P HA -0.127 nan 4.420 nan 0.000 0.215 162 P C 1.682 179.034 177.300 0.087 0.000 1.153 162 P CA 1.066 64.193 63.100 0.044 0.000 0.853 162 P CB -0.096 31.622 31.700 0.030 0.000 0.788 163 L N -1.495 119.779 121.223 0.085 0.000 2.046 163 L HA -0.178 4.162 4.340 0.000 0.000 0.208 163 L C 2.518 179.536 176.870 0.247 0.000 1.077 163 L CA 1.357 56.296 54.840 0.165 0.000 0.747 163 L CB -0.991 41.125 42.059 0.096 0.000 0.896 163 L HN -0.024 nan 8.230 nan 0.000 0.432 164 L N -0.366 120.944 121.223 0.145 0.000 2.042 164 L HA -0.254 4.086 4.340 0.000 0.000 0.210 164 L C 2.596 179.525 176.870 0.098 0.000 1.076 164 L CA 1.233 56.143 54.840 0.116 0.000 0.749 164 L CB -0.373 41.728 42.059 0.069 0.000 0.893 164 L HN 0.260 nan 8.230 nan 0.000 0.432 165 E N 0.267 120.519 120.200 0.086 0.000 2.160 165 E HA -0.195 4.155 4.350 0.000 0.000 0.195 165 E C 2.044 178.688 176.600 0.072 0.000 0.991 165 E CA 1.220 57.660 56.400 0.066 0.000 0.810 165 E CB 0.081 29.814 29.700 0.055 0.000 0.742 165 E HN 0.236 nan 8.360 nan 0.000 0.466 166 R N -1.624 118.950 120.500 0.123 0.000 2.317 166 R HA 0.166 4.506 4.340 0.000 0.000 0.208 166 R C 0.843 177.140 176.300 -0.006 0.000 0.914 166 R CA 0.594 56.760 56.100 0.110 0.000 1.060 166 R CB 0.534 30.986 30.300 0.255 0.000 1.015 166 R HN 0.288 nan 8.270 nan 0.000 0.498 167 G N 0.238 109.049 108.800 0.018 0.000 2.157 167 G HA2 -0.287 3.673 3.960 0.000 0.000 0.239 167 G HA3 -0.287 3.673 3.960 0.000 0.000 0.239 167 G C -0.150 174.692 174.900 -0.097 0.000 0.982 167 G CA -0.321 44.741 45.100 -0.064 0.000 0.650 167 G HN 0.262 nan 8.290 nan 0.000 0.527 168 Y N -0.182 120.142 120.300 0.040 0.000 2.314 168 Y HA 0.573 5.123 4.550 -0.000 0.000 0.334 168 Y C 1.385 177.320 175.900 0.059 0.000 1.266 168 Y CA -0.250 57.880 58.100 0.050 0.000 1.391 168 Y CB 0.655 39.157 38.460 0.069 0.000 1.306 168 Y HN 0.107 nan 8.280 nan 0.000 0.558 169 I N 4.862 125.571 120.570 0.232 0.000 2.337 169 I HA 0.259 4.429 4.170 0.000 0.000 0.285 169 I C -2.482 173.747 176.117 0.186 0.000 1.041 169 I CA -2.213 59.182 61.300 0.159 0.000 1.199 169 I CB 0.831 38.890 38.000 0.099 0.000 1.370 169 I HN 0.282 nan 8.210 nan 0.000 0.470 170 P HA 0.091 nan 4.420 nan 0.000 0.271 170 P C -0.653 176.775 177.300 0.214 0.000 1.220 170 P CA -0.085 63.172 63.100 0.263 0.000 0.768 170 P CB 0.821 32.649 31.700 0.214 0.000 0.848 171 V N 6.025 126.079 119.914 0.233 0.000 2.334 171 V HA 0.346 4.466 4.120 0.000 0.000 0.281 171 V C 0.259 176.523 176.094 0.283 0.000 1.016 171 V CA -0.323 62.107 62.300 0.216 0.000 0.832 171 V CB 0.807 32.717 31.823 0.145 0.000 0.999 171 V HN 0.404 nan 8.190 nan 0.000 0.439 172 I N 4.657 125.385 120.570 0.262 0.000 2.339 172 I HA 0.398 4.568 4.170 0.000 0.000 0.290 172 I C 0.678 176.806 176.117 0.018 0.000 0.994 172 I CA -0.117 61.294 61.300 0.186 0.000 1.191 172 I CB 1.937 40.009 38.000 0.120 0.000 1.343 172 I HN 0.682 nan 8.210 nan 0.000 0.458 173 S N 2.988 118.643 115.700 -0.075 0.000 2.601 173 S HA 0.192 4.662 4.470 0.000 0.000 0.271 173 S C 0.927 175.408 174.600 -0.198 0.000 1.305 173 S CA -0.517 57.420 58.200 -0.439 0.000 1.022 173 S CB 1.508 64.580 63.200 -0.213 0.000 0.940 173 S HN 0.708 nan 8.310 nan 0.000 0.525 174 S N 0.343 115.919 115.700 -0.207 0.000 2.650 174 S HA 0.155 4.625 4.470 0.000 0.000 0.219 174 S C 0.299 174.895 174.600 -0.008 0.000 0.960 174 S CA -0.531 57.626 58.200 -0.071 0.000 0.925 174 S CB -0.610 62.561 63.200 -0.049 0.000 0.775 174 S HN 0.553 nan 8.310 nan 0.000 0.525 175 V N 2.094 122.005 119.914 -0.005 0.000 2.498 175 V HA 0.729 4.849 4.120 0.000 0.000 0.279 175 V C 0.357 176.482 176.094 0.052 0.000 1.048 175 V CA 0.036 62.357 62.300 0.034 0.000 0.967 175 V CB 0.648 32.482 31.823 0.019 0.000 0.988 175 V HN 0.625 nan 8.190 nan 0.000 0.473 176 A N 4.101 126.976 122.820 0.090 0.000 2.515 176 A HA 0.896 5.216 4.320 0.000 0.000 0.298 176 A C -0.281 177.387 177.584 0.140 0.000 1.059 176 A CA -0.321 51.769 52.037 0.088 0.000 0.698 176 A CB 1.594 20.631 19.000 0.060 0.000 1.289 176 A HN 1.260 nan 8.150 nan 0.000 0.404 177 A N 1.314 124.198 122.820 0.108 0.000 2.354 177 A HA 0.527 4.847 4.320 0.000 0.000 0.269 177 A C 0.237 177.904 177.584 0.137 0.000 1.109 177 A CA 0.083 52.205 52.037 0.141 0.000 0.800 177 A CB -0.181 18.867 19.000 0.081 0.000 1.045 177 A HN 0.980 nan 8.150 nan 0.000 0.489 178 D N 0.370 120.915 120.400 0.242 0.000 2.461 178 D HA -0.111 4.530 4.640 0.000 0.000 0.231 178 D C 1.204 177.546 176.300 0.071 0.000 1.208 178 D CA 1.123 55.210 54.000 0.146 0.000 0.879 178 D CB 0.461 41.468 40.800 0.344 0.000 1.220 178 D HN 0.705 nan 8.370 nan 0.000 0.480 179 E N 0.407 120.626 120.200 0.031 0.000 2.265 179 E HA -0.197 4.153 4.350 0.000 0.000 0.196 179 E C 0.666 177.289 176.600 0.038 0.000 0.996 179 E CA 0.793 57.207 56.400 0.023 0.000 0.832 179 E CB 0.132 29.835 29.700 0.006 0.000 0.756 179 E HN 0.386 nan 8.360 nan 0.000 0.491 180 N N -1.143 117.594 118.700 0.062 0.000 2.299 180 N HA 0.057 4.797 4.740 0.000 0.000 0.187 180 N C 0.875 176.417 175.510 0.053 0.000 1.099 180 N CA 0.885 53.969 53.050 0.057 0.000 0.867 180 N CB 1.546 40.074 38.487 0.069 0.000 0.974 180 N HN 0.292 nan 8.380 nan 0.000 0.477 181 G N 0.935 109.774 108.800 0.066 0.000 2.192 181 G HA2 -0.239 3.721 3.960 0.000 0.000 0.193 181 G HA3 -0.239 3.721 3.960 0.000 0.000 0.193 181 G C 0.046 174.969 174.900 0.038 0.000 0.999 181 G CA -0.275 44.851 45.100 0.044 0.000 0.659 181 G HN 0.368 nan 8.290 nan 0.000 0.503 182 Q N 2.069 121.916 119.800 0.078 0.000 2.297 182 Q HA 0.624 4.964 4.340 0.000 0.000 0.267 182 Q C 0.524 176.552 176.000 0.047 0.000 1.006 182 Q CA 0.274 56.076 55.803 -0.002 0.000 0.896 182 Q CB 0.608 29.374 28.738 0.048 0.000 1.186 182 Q HN 0.298 nan 8.270 nan 0.000 0.392 183 S N 3.700 119.324 115.700 -0.128 0.000 2.572 183 S HA 0.420 4.890 4.470 0.000 0.000 0.279 183 S C -0.689 173.829 174.600 -0.136 0.000 1.341 183 S CA -0.081 58.085 58.200 -0.058 0.000 1.043 183 S CB 0.185 63.311 63.200 -0.122 0.000 0.887 183 S HN 0.507 nan 8.310 nan 0.000 0.516 184 F N 1.377 121.333 119.950 0.011 0.000 2.576 184 F HA 0.384 4.912 4.527 0.000 0.000 0.313 184 F C 0.209 176.039 175.800 0.050 0.000 1.078 184 F CA -1.044 57.002 58.000 0.077 0.000 0.921 184 F CB 1.529 40.592 39.000 0.104 0.000 1.232 184 F HN 0.395 nan 8.300 nan 0.000 0.459 185 N N 3.203 122.038 118.700 0.226 0.000 2.439 185 N HA 0.441 5.181 4.740 0.000 0.000 0.249 185 N C -1.207 174.395 175.510 0.153 0.000 1.003 185 N CA -0.053 53.078 53.050 0.134 0.000 0.942 185 N CB 0.303 38.834 38.487 0.073 0.000 1.115 185 N HN 0.485 nan 8.380 nan 0.000 0.505 186 I N 1.800 122.440 120.570 0.117 0.000 2.460 186 I HA 0.249 4.419 4.170 0.000 0.000 0.298 186 I C 0.793 176.954 176.117 0.073 0.000 0.989 186 I CA -1.094 60.268 61.300 0.104 0.000 1.173 186 I CB 1.316 39.369 38.000 0.088 0.000 1.338 186 I HN 0.485 nan 8.210 nan 0.000 0.456 187 N N 3.819 122.565 118.700 0.077 0.000 2.412 187 N HA -0.015 4.725 4.740 0.000 0.000 0.258 187 N C 0.749 176.290 175.510 0.051 0.000 1.236 187 N CA 0.359 53.448 53.050 0.066 0.000 0.882 187 N CB 1.492 40.021 38.487 0.071 0.000 1.066 187 N HN 0.852 nan 8.380 nan 0.000 0.465 188 A N 4.016 126.861 122.820 0.041 0.000 2.014 188 A HA -0.120 4.200 4.320 0.000 0.000 0.218 188 A C 1.601 179.208 177.584 0.038 0.000 1.163 188 A CA 1.078 53.132 52.037 0.028 0.000 0.652 188 A CB -0.078 18.936 19.000 0.024 0.000 0.808 188 A HN 0.767 nan 8.150 nan 0.000 0.449 189 D N -0.319 120.107 120.400 0.043 0.000 2.097 189 D HA -0.145 4.495 4.640 0.000 0.000 0.195 189 D C 2.350 178.674 176.300 0.039 0.000 0.989 189 D CA 2.266 56.292 54.000 0.042 0.000 0.827 189 D CB -0.662 40.162 40.800 0.040 0.000 0.966 189 D HN 0.569 nan 8.370 nan 0.000 0.456 190 T N -0.830 113.750 114.554 0.044 0.000 2.867 190 T HA -0.085 4.265 4.350 0.000 0.000 0.268 190 T C 2.156 176.875 174.700 0.031 0.000 1.057 190 T CA 1.109 63.233 62.100 0.040 0.000 1.136 190 T CB -0.536 68.364 68.868 0.053 0.000 0.874 190 T HN -0.054 nan 8.240 nan 0.000 0.466 191 V N 2.228 122.160 119.914 0.031 0.000 2.295 191 V HA -0.066 4.054 4.120 0.000 0.000 0.246 191 V C 3.310 179.416 176.094 0.021 0.000 1.049 191 V CA 1.746 64.059 62.300 0.021 0.000 1.024 191 V CB -1.543 30.289 31.823 0.015 0.000 0.648 191 V HN 0.715 nan 8.190 nan 0.000 0.447 192 A N 0.518 123.355 122.820 0.029 0.000 1.883 192 A HA -0.158 4.162 4.320 0.000 0.000 0.217 192 A C 2.434 180.034 177.584 0.027 0.000 1.186 192 A CA 2.158 54.216 52.037 0.035 0.000 0.624 192 A CB -1.326 17.703 19.000 0.049 0.000 0.822 192 A HN 0.544 nan 8.150 nan 0.000 0.444 193 G N -0.642 108.172 108.800 0.024 0.000 2.418 193 G HA2 -0.183 3.777 3.960 0.000 0.000 0.217 193 G HA3 -0.183 3.777 3.960 0.000 0.000 0.217 193 G C 1.378 176.284 174.900 0.011 0.000 1.158 193 G CA 1.073 46.184 45.100 0.018 0.000 0.771 193 G HN 0.484 nan 8.290 nan 0.000 0.545 194 E N 0.569 120.774 120.200 0.009 0.000 2.107 194 E HA -0.019 4.331 4.350 0.000 0.000 0.191 194 E C 2.686 179.285 176.600 -0.003 0.000 0.982 194 E CA 0.169 56.569 56.400 0.001 0.000 0.809 194 E CB -0.226 29.473 29.700 -0.002 0.000 0.756 194 E HN 0.348 nan 8.360 nan 0.000 0.459 195 I N 1.366 121.935 120.570 -0.000 0.000 2.163 195 I HA -0.231 3.939 4.170 0.000 0.000 0.243 195 I C 2.389 178.506 176.117 -0.001 0.000 1.085 195 I CA 1.175 62.472 61.300 -0.005 0.000 1.347 195 I CB -1.416 36.584 38.000 0.001 0.000 1.044 195 I HN -0.038 nan 8.210 nan 0.000 0.408 196 A N 1.093 123.918 122.820 0.008 0.000 1.892 196 A HA -0.208 4.112 4.320 0.000 0.000 0.218 196 A C 2.586 180.173 177.584 0.005 0.000 1.188 196 A CA 2.466 54.508 52.037 0.009 0.000 0.631 196 A CB -0.887 18.121 19.000 0.014 0.000 0.822 196 A HN 0.448 nan 8.150 nan 0.000 0.447 197 A N -0.412 122.409 122.820 0.002 0.000 1.902 197 A HA 0.175 4.495 4.320 0.000 0.000 0.217 197 A C 2.506 180.088 177.584 -0.004 0.000 1.181 197 A CA 2.111 54.147 52.037 -0.001 0.000 0.623 197 A CB -0.988 18.011 19.000 -0.003 0.000 0.818 197 A HN 1.105 nan 8.150 nan 0.000 0.443 198 A N -0.370 122.445 122.820 -0.008 0.000 1.902 198 A HA 0.018 4.339 4.320 0.000 0.000 0.217 198 A C 1.971 179.549 177.584 -0.010 0.000 1.181 198 A CA 1.409 53.439 52.037 -0.013 0.000 0.623 198 A CB -0.504 18.483 19.000 -0.021 0.000 0.818 198 A HN 0.460 nan 8.150 nan 0.000 0.443 199 L N -0.476 120.743 121.223 -0.007 0.000 2.599 199 L HA 0.044 4.385 4.340 0.000 0.000 0.230 199 L C 0.860 177.734 176.870 0.006 0.000 1.141 199 L CA 0.313 55.152 54.840 -0.002 0.000 0.877 199 L CB -0.622 41.438 42.059 0.001 0.000 1.009 199 L HN 0.653 nan 8.230 nan 0.000 0.447 200 N N 1.096 119.799 118.700 0.005 0.000 2.725 200 N HA -0.184 4.556 4.740 0.000 0.000 0.251 200 N C 0.206 175.725 175.510 0.017 0.000 1.031 200 N CA 0.119 53.175 53.050 0.010 0.000 0.720 200 N CB -0.119 38.375 38.487 0.011 0.000 0.930 200 N HN 0.372 nan 8.380 nan 0.000 0.543 201 A N 0.600 123.429 122.820 0.015 0.000 2.445 201 A HA 0.114 4.434 4.320 0.000 0.000 0.242 201 A C 1.211 178.808 177.584 0.022 0.000 1.075 201 A CA 0.403 52.450 52.037 0.017 0.000 0.777 201 A CB 0.597 19.604 19.000 0.012 0.000 1.013 201 A HN 0.631 nan 8.150 nan 0.000 0.493 202 E N 0.898 121.112 120.200 0.024 0.000 2.072 202 E HA -0.079 4.271 4.350 0.000 0.000 0.191 202 E C 0.061 176.669 176.600 0.013 0.000 0.985 202 E CA 1.709 58.129 56.400 0.035 0.000 0.801 202 E CB 0.013 29.742 29.700 0.049 0.000 0.750 202 E HN 0.609 nan 8.360 nan 0.000 0.452 203 K N -0.361 120.030 120.400 -0.015 0.000 2.464 203 K HA 0.379 4.699 4.320 0.000 0.000 0.253 203 K C -1.596 175.020 176.600 0.026 0.000 0.933 203 K CA -1.098 55.198 56.287 0.014 0.000 0.801 203 K CB 2.219 34.696 32.500 -0.039 0.000 1.271 203 K HN 0.011 nan 8.250 nan 0.000 0.430 204 L N 3.668 124.925 121.223 0.056 0.000 2.313 204 L HA 0.546 4.886 4.340 0.000 0.000 0.283 204 L C -1.349 175.576 176.870 0.092 0.000 1.013 204 L CA -0.226 54.645 54.840 0.052 0.000 0.816 204 L CB 0.874 42.954 42.059 0.035 0.000 1.236 204 L HN 0.567 nan 8.230 nan 0.000 0.419 205 I N 6.410 127.022 120.570 0.070 0.000 2.382 205 I HA 0.317 4.487 4.170 0.000 0.000 0.286 205 I C -0.794 175.365 176.117 0.071 0.000 1.002 205 I CA -0.540 60.808 61.300 0.079 0.000 1.135 205 I CB 1.548 39.556 38.000 0.013 0.000 1.288 205 I HN 0.482 nan 8.210 nan 0.000 0.448 206 L N 7.147 128.415 121.223 0.074 0.000 2.261 206 L HA 0.429 4.769 4.340 0.000 0.000 0.289 206 L C -0.261 176.644 176.870 0.059 0.000 1.059 206 L CA -0.542 54.336 54.840 0.063 0.000 0.816 206 L CB 0.567 42.656 42.059 0.051 0.000 1.191 206 L HN 0.431 nan 8.230 nan 0.000 0.431 207 L N 3.695 124.958 121.223 0.066 0.000 2.361 207 L HA 0.296 4.636 4.340 0.000 0.000 0.278 207 L C 0.461 177.349 176.870 0.029 0.000 1.113 207 L CA 0.441 55.316 54.840 0.057 0.000 0.849 207 L CB 0.889 43.004 42.059 0.092 0.000 1.155 207 L HN 0.598 nan 8.230 nan 0.000 0.452 208 T N 0.667 115.233 114.554 0.021 0.000 2.906 208 T HA 0.235 4.585 4.350 0.000 0.000 0.295 208 T C -0.283 174.417 174.700 0.001 0.000 1.075 208 T CA -0.580 61.525 62.100 0.010 0.000 1.005 208 T CB 1.546 70.424 68.868 0.017 0.000 1.136 208 T HN 0.439 nan 8.240 nan 0.000 0.498 209 D N 2.037 122.432 120.400 -0.007 0.000 2.538 209 D HA 0.216 4.856 4.640 0.000 0.000 0.234 209 D C 0.490 176.786 176.300 -0.007 0.000 1.191 209 D CA 0.180 54.174 54.000 -0.011 0.000 0.828 209 D CB 0.055 40.843 40.800 -0.021 0.000 0.981 209 D HN 0.599 nan 8.370 nan 0.000 0.490 210 T N -3.485 111.069 114.554 0.000 0.000 2.883 210 T HA 0.375 4.725 4.350 0.000 0.000 0.296 210 T C 0.675 175.380 174.700 0.008 0.000 1.117 210 T CA -0.894 61.208 62.100 0.002 0.000 1.006 210 T CB 2.494 71.363 68.868 0.002 0.000 1.191 210 T HN -0.205 nan 8.240 nan 0.000 0.508 211 R N 0.496 121.001 120.500 0.009 0.000 2.307 211 R HA 0.489 4.829 4.340 0.000 0.000 0.199 211 R C 1.143 177.455 176.300 0.019 0.000 1.000 211 R CA 1.560 57.668 56.100 0.013 0.000 1.023 211 R CB -1.008 29.298 30.300 0.011 0.000 0.908 211 R HN 1.310 nan 8.270 nan 0.000 0.473 212 G N -0.717 108.094 108.800 0.018 0.000 2.295 212 G HA2 -0.082 3.878 3.960 0.000 0.000 0.195 212 G HA3 -0.082 3.878 3.960 0.000 0.000 0.195 212 G C -1.142 173.767 174.900 0.016 0.000 1.269 212 G CA -0.376 44.738 45.100 0.022 0.000 1.170 212 G HN 0.070 nan 8.290 nan 0.000 0.511 213 I N 1.697 122.276 120.570 0.015 0.000 2.321 213 I HA 0.441 4.611 4.170 0.000 0.000 0.291 213 I C 0.229 176.352 176.117 0.010 0.000 0.998 213 I CA -0.526 60.780 61.300 0.010 0.000 1.227 213 I CB 1.278 39.283 38.000 0.008 0.000 1.368 213 I HN 0.329 nan 8.210 nan 0.000 0.466 214 L N 5.853 127.081 121.223 0.007 0.000 2.292 214 L HA 0.264 4.604 4.340 0.000 0.000 0.284 214 L C 1.383 178.257 176.870 0.006 0.000 1.065 214 L CA -0.240 54.604 54.840 0.007 0.000 0.806 214 L CB 1.223 43.285 42.059 0.006 0.000 1.175 214 L HN 0.633 nan 8.230 nan 0.000 0.431 215 E N 1.269 121.473 120.200 0.006 0.000 2.338 215 E HA -0.158 4.192 4.350 0.000 0.000 0.197 215 E C -0.113 176.489 176.600 0.004 0.000 1.007 215 E CA 0.885 57.288 56.400 0.005 0.000 0.849 215 E CB 0.377 30.081 29.700 0.006 0.000 0.774 215 E HN 0.566 nan 8.360 nan 0.000 0.506 216 D N -1.255 119.148 120.400 0.004 0.000 2.354 216 D HA 0.078 4.718 4.640 0.000 0.000 0.230 216 D C -2.165 174.137 176.300 0.002 0.000 1.361 216 D CA -1.793 52.208 54.000 0.003 0.000 0.992 216 D CB 1.547 42.349 40.800 0.003 0.000 1.409 216 D HN -0.171 nan 8.370 nan 0.000 0.573 217 P HA -0.189 nan 4.420 nan 0.000 0.218 217 P C 0.221 177.521 177.300 0.001 0.000 1.147 217 P CA 1.175 64.276 63.100 0.001 0.000 0.827 217 P CB -0.024 31.676 31.700 -0.001 0.000 0.778 218 K N -0.384 120.017 120.400 0.001 0.000 3.129 218 K HA 0.427 4.747 4.320 0.000 0.000 0.224 218 K C 0.023 176.624 176.600 0.002 0.000 1.249 218 K CA -0.424 55.863 56.287 0.001 0.000 1.177 218 K CB 0.310 32.810 32.500 -0.000 0.000 1.393 218 K HN -0.104 nan 8.250 nan 0.000 0.459 219 R N 0.978 121.480 120.500 0.003 0.000 2.695 219 R HA 0.154 4.494 4.340 0.000 0.000 0.288 219 R C -2.510 173.793 176.300 0.005 0.000 1.344 219 R CA -1.611 54.492 56.100 0.004 0.000 1.005 219 R CB 1.490 31.793 30.300 0.004 0.000 1.233 219 R HN 0.053 nan 8.270 nan 0.000 0.442 220 P HA -0.149 nan 4.420 nan 0.000 0.218 220 P C 0.880 178.185 177.300 0.007 0.000 1.148 220 P CA 1.265 64.368 63.100 0.005 0.000 0.822 220 P CB 0.415 32.117 31.700 0.005 0.000 0.784 221 E N -0.221 119.984 120.200 0.008 0.000 2.368 221 E HA 0.131 4.481 4.350 0.000 0.000 0.188 221 E C 1.349 177.955 176.600 0.010 0.000 1.061 221 E CA 0.498 56.903 56.400 0.010 0.000 0.933 221 E CB -1.290 28.415 29.700 0.009 0.000 1.091 221 E HN 0.346 nan 8.360 nan 0.000 0.458 222 S N -0.420 115.286 115.700 0.009 0.000 2.556 222 S HA 0.160 4.630 4.470 0.000 0.000 0.216 222 S C 0.950 175.557 174.600 0.011 0.000 0.970 222 S CA -0.164 58.042 58.200 0.009 0.000 0.912 222 S CB -0.669 62.535 63.200 0.007 0.000 0.790 222 S HN 0.580 nan 8.310 nan 0.000 0.504 223 L N 3.017 124.248 121.223 0.013 0.000 2.806 223 L HA 0.135 4.476 4.340 0.000 0.000 0.282 223 L C -0.346 176.534 176.870 0.017 0.000 1.166 223 L CA 0.363 55.213 54.840 0.016 0.000 0.969 223 L CB -0.660 41.410 42.059 0.019 0.000 1.304 223 L HN 0.331 nan 8.230 nan 0.000 0.474 224 I N 8.931 129.511 120.570 0.016 0.000 2.421 224 I HA 0.110 4.280 4.170 0.000 0.000 0.291 224 I C -1.267 174.863 176.117 0.021 0.000 1.089 224 I CA -1.329 59.981 61.300 0.016 0.000 1.354 224 I CB 0.490 38.497 38.000 0.011 0.000 1.413 224 I HN 0.609 nan 8.210 nan 0.000 0.513 225 P HA -0.043 nan 4.420 nan 0.000 0.217 225 P C 0.184 177.504 177.300 0.034 0.000 1.154 225 P CA 0.845 63.968 63.100 0.037 0.000 0.841 225 P CB 0.286 32.010 31.700 0.041 0.000 0.788 226 R N -0.356 120.156 120.500 0.021 0.000 2.575 226 R HA 0.615 4.955 4.340 0.000 0.000 0.293 226 R C -1.545 174.755 176.300 -0.001 0.000 0.983 226 R CA -0.634 55.472 56.100 0.009 0.000 0.887 226 R CB 0.994 31.304 30.300 0.017 0.000 1.184 226 R HN -0.038 nan 8.270 nan 0.000 0.445 227 L N 2.900 124.115 121.223 -0.014 0.000 2.350 227 L HA 0.532 4.872 4.340 0.000 0.000 0.260 227 L C -0.536 176.323 176.870 -0.019 0.000 1.015 227 L CA -1.129 53.703 54.840 -0.013 0.000 0.821 227 L CB 2.287 44.337 42.059 -0.014 0.000 1.370 227 L HN 0.802 nan 8.230 nan 0.000 0.416 228 N N 0.438 119.130 118.700 -0.013 0.000 2.813 228 N HA 0.454 5.194 4.740 0.000 0.000 0.320 228 N C 0.538 176.040 175.510 -0.013 0.000 1.315 228 N CA -0.687 52.355 53.050 -0.015 0.000 0.871 228 N CB 0.619 39.100 38.487 -0.009 0.000 1.241 228 N HN 0.512 nan 8.380 nan 0.000 0.602 229 I N -0.371 120.192 120.570 -0.012 0.000 2.090 229 I HA -0.091 4.079 4.170 0.000 0.000 0.236 229 I C -0.741 175.372 176.117 -0.006 0.000 1.064 229 I CA 1.103 62.397 61.300 -0.010 0.000 1.324 229 I CB -1.179 36.816 38.000 -0.009 0.000 1.044 229 I HN 0.493 nan 8.210 nan 0.000 0.399 230 P HA -0.205 nan 4.420 nan 0.000 0.216 230 P C 1.460 178.759 177.300 -0.003 0.000 1.150 230 P CA 1.641 64.739 63.100 -0.003 0.000 0.843 230 P CB -0.127 31.572 31.700 -0.003 0.000 0.787 231 Q N -0.213 119.585 119.800 -0.003 0.000 2.061 231 Q HA -0.117 4.223 4.340 0.000 0.000 0.204 231 Q C 2.478 178.476 176.000 -0.003 0.000 0.984 231 Q CA 1.955 57.756 55.803 -0.003 0.000 0.846 231 Q CB -0.569 28.167 28.738 -0.003 0.000 0.902 231 Q HN 0.241 nan 8.270 nan 0.000 0.421 232 S N 0.438 116.135 115.700 -0.005 0.000 2.359 232 S HA -0.148 4.322 4.470 0.000 0.000 0.224 232 S C 1.777 176.375 174.600 -0.002 0.000 1.035 232 S CA 0.939 59.137 58.200 -0.004 0.000 1.018 232 S CB -0.179 63.016 63.200 -0.007 0.000 0.876 232 S HN 0.282 nan 8.310 nan 0.000 0.448 233 R N 1.082 121.581 120.500 -0.002 0.000 2.091 233 R HA -0.091 4.249 4.340 0.000 0.000 0.238 233 R C 2.356 178.656 176.300 0.000 0.000 1.136 233 R CA 1.298 57.398 56.100 -0.001 0.000 0.959 233 R CB -0.650 29.650 30.300 -0.001 0.000 0.856 233 R HN 0.609 nan 8.270 nan 0.000 0.437 234 E N 0.765 120.965 120.200 -0.000 0.000 2.077 234 E HA -0.144 4.206 4.350 0.000 0.000 0.193 234 E C 2.131 178.731 176.600 0.001 0.000 0.989 234 E CA 0.821 57.221 56.400 0.000 0.000 0.800 234 E CB 0.006 29.706 29.700 0.000 0.000 0.746 234 E HN 0.248 nan 8.360 nan 0.000 0.452 235 L N 0.568 121.792 121.223 0.001 0.000 2.046 235 L HA -0.192 4.148 4.340 0.000 0.000 0.208 235 L C 2.537 179.408 176.870 0.001 0.000 1.077 235 L CA 0.864 55.705 54.840 0.001 0.000 0.747 235 L CB -0.394 41.665 42.059 0.001 0.000 0.896 235 L HN 0.251 nan 8.230 nan 0.000 0.432 236 I N 0.177 120.748 120.570 0.002 0.000 2.163 236 I HA -0.294 3.876 4.170 0.000 0.000 0.243 236 I C 2.748 178.866 176.117 0.002 0.000 1.085 236 I CA 1.363 62.664 61.300 0.003 0.000 1.347 236 I CB -0.445 37.557 38.000 0.003 0.000 1.044 236 I HN 0.198 nan 8.210 nan 0.000 0.408 237 A N -0.353 122.468 122.820 0.002 0.000 2.067 237 A HA -0.190 4.130 4.320 0.000 0.000 0.219 237 A C 2.119 179.704 177.584 0.002 0.000 1.158 237 A CA 1.283 53.321 52.037 0.002 0.000 0.661 237 A CB -0.402 18.599 19.000 0.001 0.000 0.801 237 A HN 0.519 nan 8.150 nan 0.000 0.452 238 Q N -1.949 117.852 119.800 0.001 0.000 2.319 238 Q HA 0.272 4.612 4.340 0.000 0.000 0.202 238 Q C 1.159 177.159 176.000 0.001 0.000 0.896 238 Q CA 0.336 56.139 55.803 0.001 0.000 0.942 238 Q CB 0.307 29.046 28.738 0.001 0.000 1.083 238 Q HN 0.813 nan 8.270 nan 0.000 0.510 239 G N 0.968 109.768 108.800 0.001 0.000 2.184 239 G HA2 -0.317 3.643 3.960 0.000 0.000 0.264 239 G HA3 -0.317 3.643 3.960 0.000 0.000 0.264 239 G C 0.764 175.664 174.900 0.000 0.000 0.975 239 G CA 0.499 45.600 45.100 0.001 0.000 0.642 239 G HN 0.407 nan 8.290 nan 0.000 0.536 240 I N -0.008 120.562 120.570 0.001 0.000 2.394 240 I HA -0.016 4.154 4.170 0.000 0.000 0.251 240 I C 1.186 177.304 176.117 0.001 0.000 1.136 240 I CA 0.967 62.268 61.300 0.001 0.000 1.425 240 I CB -0.008 37.992 38.000 0.002 0.000 1.079 240 I HN 0.102 nan 8.210 nan 0.000 0.425 241 V N 1.292 121.207 119.914 0.001 0.000 2.383 241 V HA 0.615 4.735 4.120 0.000 0.000 0.275 241 V C 0.425 176.520 176.094 0.002 0.000 1.036 241 V CA -0.232 62.069 62.300 0.002 0.000 0.889 241 V CB 0.823 32.648 31.823 0.002 0.000 0.985 241 V HN 0.310 nan 8.190 nan 0.000 0.459 242 G N 2.329 111.129 108.800 0.000 0.000 2.866 242 G HA2 0.701 4.661 3.960 0.000 0.000 0.289 242 G HA3 0.701 4.661 3.960 0.000 0.000 0.289 242 G C 0.288 175.187 174.900 -0.002 0.000 1.396 242 G CA 0.206 45.306 45.100 -0.001 0.000 0.848 242 G HN 1.235 nan 8.290 nan 0.000 0.515 243 G N -0.305 108.493 108.800 -0.004 0.000 2.651 243 G HA2 0.049 4.009 3.960 0.000 0.000 0.315 243 G HA3 0.049 4.009 3.960 0.000 0.000 0.315 243 G C 1.440 176.337 174.900 -0.005 0.000 1.258 243 G CA 1.180 46.275 45.100 -0.007 0.000 1.002 243 G HN 1.995 nan 8.290 nan 0.000 0.551 244 G N -0.988 107.806 108.800 -0.011 0.000 2.920 244 G HA2 0.296 4.256 3.960 0.000 0.000 0.208 244 G HA3 0.296 4.256 3.960 0.000 0.000 0.208 244 G C 1.487 176.386 174.900 -0.002 0.000 1.159 244 G CA 1.573 46.668 45.100 -0.009 0.000 0.784 244 G HN 0.602 nan 8.290 nan 0.000 0.535 245 M N 0.343 119.942 119.600 -0.000 0.000 2.388 245 M HA 0.317 4.797 4.480 0.000 0.000 0.265 245 M C 2.139 178.444 176.300 0.007 0.000 1.088 245 M CA 0.737 56.039 55.300 0.003 0.000 1.134 245 M CB -0.271 32.331 32.600 0.002 0.000 1.384 245 M HN 0.184 nan 8.290 nan 0.000 0.447 246 I N 1.349 121.924 120.570 0.008 0.000 2.091 246 I HA -0.270 3.900 4.170 0.000 0.000 0.239 246 I C -0.558 175.570 176.117 0.017 0.000 1.061 246 I CA 1.689 62.996 61.300 0.012 0.000 1.317 246 I CB -2.130 35.878 38.000 0.012 0.000 1.031 246 I HN 0.215 nan 8.210 nan 0.000 0.401 247 P HA -0.179 nan 4.420 nan 0.000 0.218 247 P C 1.348 178.664 177.300 0.027 0.000 1.148 247 P CA 1.669 64.787 63.100 0.031 0.000 0.822 247 P CB -0.084 31.638 31.700 0.038 0.000 0.784 248 K N -0.360 120.052 120.400 0.021 0.000 2.025 248 K HA -0.059 4.261 4.320 0.000 0.000 0.207 248 K C 2.154 178.763 176.600 0.015 0.000 1.049 248 K CA 1.171 57.470 56.287 0.019 0.000 0.933 248 K CB -0.737 31.773 32.500 0.016 0.000 0.714 248 K HN -0.054 nan 8.250 nan 0.000 0.438 249 V N 2.042 121.963 119.914 0.011 0.000 2.295 249 V HA -0.269 3.851 4.120 0.000 0.000 0.246 249 V C 1.638 177.736 176.094 0.007 0.000 1.049 249 V CA 1.921 64.224 62.300 0.006 0.000 1.024 249 V CB -0.468 31.357 31.823 0.004 0.000 0.648 249 V HN 0.304 nan 8.190 nan 0.000 0.447 250 D N -0.447 119.960 120.400 0.011 0.000 2.116 250 D HA -0.221 4.419 4.640 0.000 0.000 0.193 250 D C 2.218 178.526 176.300 0.012 0.000 0.998 250 D CA 1.888 55.896 54.000 0.012 0.000 0.836 250 D CB -0.643 40.169 40.800 0.019 0.000 0.951 250 D HN 0.580 nan 8.370 nan 0.000 0.449 251 C N 0.310 119.620 119.300 0.017 0.000 2.429 251 C HA -0.149 4.311 4.460 0.000 0.000 0.277 251 C C 3.060 178.057 174.990 0.011 0.000 1.262 251 C CA 0.711 59.740 59.018 0.018 0.000 1.733 251 C CB -1.184 26.572 27.740 0.026 0.000 2.010 251 C HN 0.414 nan 8.230 nan 0.000 0.483 252 C N 0.764 120.068 119.300 0.007 0.000 2.432 252 C HA -0.049 4.411 4.460 0.000 0.000 0.277 252 C C 2.525 177.511 174.990 -0.007 0.000 1.249 252 C CA 1.438 60.455 59.018 -0.003 0.000 1.725 252 C CB -1.429 26.305 27.740 -0.010 0.000 2.028 252 C HN 0.654 nan 8.230 nan 0.000 0.477 253 I N 0.269 120.836 120.570 -0.006 0.000 2.163 253 I HA -0.236 3.934 4.170 0.000 0.000 0.243 253 I C 2.864 178.978 176.117 -0.005 0.000 1.085 253 I CA 1.551 62.847 61.300 -0.007 0.000 1.347 253 I CB -0.518 37.480 38.000 -0.005 0.000 1.044 253 I HN 0.295 nan 8.210 nan 0.000 0.408 254 R N -0.045 120.454 120.500 -0.002 0.000 2.091 254 R HA -0.189 4.151 4.340 0.000 0.000 0.238 254 R C 2.570 178.869 176.300 -0.003 0.000 1.136 254 R CA 1.845 57.944 56.100 -0.002 0.000 0.959 254 R CB -0.239 30.062 30.300 0.001 0.000 0.856 254 R HN 0.228 nan 8.270 nan 0.000 0.437 255 S N 0.057 115.756 115.700 -0.001 0.000 2.377 255 S HA 0.011 4.481 4.470 0.000 0.000 0.223 255 S C 1.845 176.444 174.600 -0.003 0.000 1.030 255 S CA 0.665 58.865 58.200 -0.001 0.000 0.970 255 S CB -0.034 63.167 63.200 0.003 0.000 0.830 255 S HN 0.215 nan 8.310 nan 0.000 0.473 256 L N 1.239 122.458 121.223 -0.007 0.000 2.046 256 L HA -0.079 4.261 4.340 0.000 0.000 0.208 256 L C 2.837 179.704 176.870 -0.006 0.000 1.077 256 L CA 1.294 56.129 54.840 -0.009 0.000 0.747 256 L CB -0.645 41.404 42.059 -0.016 0.000 0.896 256 L HN 0.367 nan 8.230 nan 0.000 0.432 257 A N -0.706 122.110 122.820 -0.006 0.000 2.070 257 A HA -0.219 4.101 4.320 0.000 0.000 0.220 257 A C 2.110 179.691 177.584 -0.004 0.000 1.159 257 A CA 1.366 53.400 52.037 -0.005 0.000 0.656 257 A CB -0.362 18.634 19.000 -0.006 0.000 0.800 257 A HN 0.530 nan 8.150 nan 0.000 0.453 258 Q N -1.987 117.811 119.800 -0.004 0.000 2.403 258 Q HA 0.275 4.615 4.340 0.000 0.000 0.203 258 Q C 1.057 177.056 176.000 -0.001 0.000 0.932 258 Q CA 0.402 56.203 55.803 -0.003 0.000 0.945 258 Q CB 0.289 29.024 28.738 -0.004 0.000 1.045 258 Q HN 0.837 nan 8.270 nan 0.000 0.511 259 G N -0.030 108.770 108.800 0.001 0.000 2.192 259 G HA2 -0.197 3.763 3.960 0.000 0.000 0.193 259 G HA3 -0.197 3.763 3.960 0.000 0.000 0.193 259 G C 0.084 174.989 174.900 0.007 0.000 0.999 259 G CA -0.345 44.758 45.100 0.004 0.000 0.659 259 G HN 0.157 nan 8.290 nan 0.000 0.503 260 V N 3.261 123.179 119.914 0.005 0.000 2.585 260 V HA 0.169 4.289 4.120 0.000 0.000 0.296 260 V C 2.030 178.129 176.094 0.008 0.000 1.035 260 V CA 0.168 62.473 62.300 0.008 0.000 1.084 260 V CB 1.096 32.922 31.823 0.005 0.000 0.953 260 V HN 0.405 nan 8.190 nan 0.000 0.483 261 R N 3.840 124.352 120.500 0.019 0.000 2.066 261 R HA 0.107 4.447 4.340 0.000 0.000 0.232 261 R C 0.625 176.928 176.300 0.005 0.000 1.131 261 R CA 1.386 57.500 56.100 0.024 0.000 0.955 261 R CB -0.399 29.934 30.300 0.055 0.000 0.851 261 R HN 0.733 nan 8.270 nan 0.000 0.432 262 A N 0.256 123.073 122.820 -0.006 0.000 2.486 262 A HA 0.739 5.059 4.320 0.000 0.000 0.300 262 A C -1.399 176.117 177.584 -0.113 0.000 1.048 262 A CA -0.307 51.681 52.037 -0.081 0.000 0.696 262 A CB 1.976 20.932 19.000 -0.073 0.000 1.278 262 A HN 0.263 nan 8.150 nan 0.000 0.405 263 A N 2.011 124.706 122.820 -0.207 0.000 2.342 263 A HA 0.790 5.110 4.320 0.000 0.000 0.323 263 A C -0.857 176.556 177.584 -0.286 0.000 1.125 263 A CA -0.491 51.461 52.037 -0.142 0.000 0.785 263 A CB 0.794 19.754 19.000 -0.067 0.000 1.221 263 A HN 0.851 nan 8.150 nan 0.000 0.463 264 H N 1.993 121.056 119.070 -0.011 0.000 2.547 264 H HA 0.415 4.971 4.556 -0.000 0.000 0.342 264 H C -1.162 174.165 175.328 -0.001 0.000 1.048 264 H CA -0.278 55.765 56.048 -0.009 0.000 1.204 264 H CB 1.738 31.487 29.762 -0.022 0.000 1.493 264 H HN 0.524 nan 8.280 nan 0.000 0.511 265 I N 5.815 126.445 120.570 0.100 0.000 2.330 265 I HA 0.245 4.415 4.170 0.000 0.000 0.286 265 I C 0.428 176.586 176.117 0.069 0.000 1.025 265 I CA -0.323 61.017 61.300 0.066 0.000 1.197 265 I CB 0.570 38.592 38.000 0.036 0.000 1.358 265 I HN 0.399 nan 8.210 nan 0.000 0.467 266 I N 1.812 122.419 120.570 0.061 0.000 3.108 266 I HA 0.579 4.749 4.170 0.000 0.000 0.312 266 I C -0.699 175.437 176.117 0.032 0.000 1.095 266 I CA -0.809 60.519 61.300 0.047 0.000 1.000 266 I CB 2.235 40.257 38.000 0.037 0.000 1.229 266 I HN 0.226 nan 8.210 nan 0.000 0.454 267 D N 2.737 123.152 120.400 0.025 0.000 2.453 267 D HA 0.255 4.895 4.640 0.000 0.000 0.223 267 D C 1.093 177.404 176.300 0.018 0.000 1.183 267 D CA 0.012 54.023 54.000 0.019 0.000 0.933 267 D CB 1.292 42.101 40.800 0.016 0.000 1.038 267 D HN 0.827 nan 8.370 nan 0.000 0.513 268 G N 3.177 111.989 108.800 0.020 0.000 2.625 268 G HA2 -0.194 3.766 3.960 0.000 0.000 0.214 268 G HA3 -0.194 3.766 3.960 0.000 0.000 0.214 268 G C 1.415 176.324 174.900 0.014 0.000 1.132 268 G CA 0.002 45.117 45.100 0.025 0.000 0.782 268 G HN 0.435 nan 8.290 nan 0.000 0.538 269 R N -0.300 120.204 120.500 0.007 0.000 2.307 269 R HA 0.151 4.491 4.340 0.000 0.000 0.199 269 R C 0.865 177.167 176.300 0.003 0.000 1.000 269 R CA 0.136 56.237 56.100 0.002 0.000 1.023 269 R CB -0.168 30.131 30.300 -0.001 0.000 0.908 269 R HN 0.578 nan 8.270 nan 0.000 0.473 270 I N -0.665 119.909 120.570 0.007 0.000 2.441 270 I HA 0.438 4.609 4.170 0.000 0.000 0.295 270 I C -2.726 173.394 176.117 0.004 0.000 0.994 270 I CA -3.128 58.177 61.300 0.009 0.000 1.144 270 I CB 1.860 39.870 38.000 0.015 0.000 1.314 270 I HN -0.293 nan 8.210 nan 0.000 0.445 271 P HA 0.054 nan 4.420 nan 0.000 0.264 271 P C -0.688 176.626 177.300 0.024 0.000 1.193 271 P CA 0.635 63.706 63.100 -0.049 0.000 0.763 271 P CB 0.041 31.738 31.700 -0.006 0.000 0.810 272 H N 0.818 119.883 119.070 -0.008 0.000 2.936 272 H HA -0.217 4.340 4.556 0.000 0.000 0.276 272 H C 1.485 176.801 175.328 -0.020 0.000 1.216 272 H CA 0.665 56.699 56.048 -0.023 0.000 1.132 272 H CB -1.747 27.986 29.762 -0.048 0.000 1.303 272 H HN 0.573 nan 8.280 nan 0.000 0.370 273 A N 0.859 123.714 122.820 0.057 0.000 1.954 273 A HA -0.249 4.071 4.320 0.000 0.000 0.222 273 A C 2.614 180.209 177.584 0.018 0.000 1.199 273 A CA 2.109 54.165 52.037 0.033 0.000 0.657 273 A CB -0.632 18.382 19.000 0.024 0.000 0.823 273 A HN 0.432 nan 8.150 nan 0.000 0.463 274 L N -1.021 120.219 121.223 0.028 0.000 1.994 274 L HA -0.197 4.143 4.340 0.000 0.000 0.208 274 L C 2.675 179.547 176.870 0.003 0.000 1.071 274 L CA 1.438 56.281 54.840 0.004 0.000 0.745 274 L CB -0.569 41.508 42.059 0.029 0.000 0.892 274 L HN 0.409 nan 8.230 nan 0.000 0.431 275 L N -0.975 120.290 121.223 0.070 0.000 2.046 275 L HA -0.240 4.100 4.340 0.000 0.000 0.208 275 L C 2.601 179.509 176.870 0.062 0.000 1.077 275 L CA 0.631 55.546 54.840 0.126 0.000 0.747 275 L CB -0.490 41.573 42.059 0.006 0.000 0.896 275 L HN 0.269 nan 8.230 nan 0.000 0.432 276 L N 0.226 121.457 121.223 0.014 0.000 2.043 276 L HA -0.241 4.099 4.340 0.000 0.000 0.212 276 L C 2.594 179.435 176.870 -0.050 0.000 1.075 276 L CA 1.809 56.640 54.840 -0.016 0.000 0.752 276 L CB -1.025 41.034 42.059 0.001 0.000 0.891 276 L HN 0.301 nan 8.230 nan 0.000 0.432 277 E N -0.184 119.968 120.200 -0.081 0.000 2.016 277 E HA -0.153 4.197 4.350 0.000 0.000 0.190 277 E C 2.156 178.633 176.600 -0.205 0.000 0.985 277 E CA 1.193 57.505 56.400 -0.147 0.000 0.802 277 E CB -0.161 29.407 29.700 -0.221 0.000 0.762 277 E HN 0.292 nan 8.360 nan 0.000 0.448 278 I N -0.076 120.311 120.570 -0.306 0.000 2.226 278 I HA -0.200 3.970 4.170 0.000 0.000 0.245 278 I C 1.564 177.399 176.117 -0.470 0.000 1.100 278 I CA 1.451 62.452 61.300 -0.498 0.000 1.374 278 I CB -0.936 36.544 38.000 -0.867 0.000 1.057 278 I HN 0.110 nan 8.210 nan 0.000 0.413 279 F N 0.102 119.982 119.950 -0.117 0.000 2.661 279 F HA 0.191 4.718 4.527 -0.000 0.000 0.306 279 F C 0.792 176.116 175.800 -0.792 0.000 1.094 279 F CA -0.048 57.694 58.000 -0.430 0.000 1.254 279 F CB 0.213 39.048 39.000 -0.275 0.000 1.040 279 F HN -0.135 nan 8.300 nan 0.000 0.562 280 T N -1.312 113.061 114.554 -0.301 0.000 2.887 280 T HA 0.237 4.587 4.350 0.000 0.000 0.292 280 T C -0.243 174.432 174.700 -0.042 0.000 1.087 280 T CA -0.602 61.373 62.100 -0.208 0.000 1.009 280 T CB 2.007 70.815 68.868 -0.100 0.000 1.203 280 T HN -0.187 nan 8.240 nan 0.000 0.518 281 D N 0.721 121.137 120.400 0.026 0.000 2.424 281 D HA 0.360 5.000 4.640 0.000 0.000 0.220 281 D C 0.564 176.892 176.300 0.046 0.000 1.150 281 D CA -0.184 53.863 54.000 0.078 0.000 0.831 281 D CB 0.151 41.019 40.800 0.114 0.000 0.981 281 D HN 0.625 nan 8.370 nan 0.000 0.500 282 A N 0.396 123.228 122.820 0.020 0.000 2.445 282 A HA 0.470 4.791 4.320 0.000 0.000 0.242 282 A C 1.254 178.853 177.584 0.024 0.000 1.075 282 A CA 0.047 52.094 52.037 0.017 0.000 0.777 282 A CB 0.353 19.355 19.000 0.003 0.000 1.013 282 A HN 0.168 nan 8.150 nan 0.000 0.493 283 G N 1.827 110.643 108.800 0.026 0.000 3.213 283 G HA2 0.377 4.337 3.960 0.000 0.000 0.263 283 G HA3 0.377 4.337 3.960 0.000 0.000 0.263 283 G C 0.614 175.529 174.900 0.026 0.000 0.829 283 G CA 0.160 45.279 45.100 0.030 0.000 1.983 283 G HN 0.866 nan 8.290 nan 0.000 0.616 284 I N -0.970 119.615 120.570 0.025 0.000 3.684 284 I HA 0.376 4.546 4.170 0.000 0.000 0.304 284 I C 0.608 176.744 176.117 0.032 0.000 1.278 284 I CA -0.100 61.214 61.300 0.023 0.000 1.272 284 I CB -0.992 37.017 38.000 0.014 0.000 1.029 284 I HN 0.247 nan 8.210 nan 0.000 0.458 285 G N 0.287 109.114 108.800 0.047 0.000 2.341 285 G HA2 0.377 4.337 3.960 0.000 0.000 0.299 285 G HA3 0.377 4.337 3.960 0.000 0.000 0.299 285 G C -1.492 173.451 174.900 0.072 0.000 1.274 285 G CA -0.423 44.712 45.100 0.059 0.000 0.853 285 G HN 0.078 nan 8.290 nan 0.000 0.493 286 T N 1.235 115.829 114.554 0.068 0.000 2.779 286 T HA 0.565 4.915 4.350 0.000 0.000 0.280 286 T C 0.036 174.755 174.700 0.032 0.000 0.987 286 T CA -0.222 61.905 62.100 0.046 0.000 0.966 286 T CB 1.341 70.221 68.868 0.021 0.000 0.933 286 T HN 0.589 nan 8.240 nan 0.000 0.442 287 M N 4.972 124.569 119.600 -0.005 0.000 2.157 287 M HA 0.534 5.014 4.480 0.000 0.000 0.354 287 M C -1.379 174.831 176.300 -0.149 0.000 1.170 287 M CA -0.522 54.660 55.300 -0.198 0.000 1.060 287 M CB 0.291 32.783 32.600 -0.179 0.000 1.615 287 M HN 0.549 nan 8.290 nan 0.000 0.460 288 I N 6.356 126.814 120.570 -0.186 0.000 2.378 288 I HA 0.462 4.632 4.170 0.000 0.000 0.291 288 I C -0.354 175.695 176.117 -0.114 0.000 0.992 288 I CA -0.986 60.249 61.300 -0.107 0.000 1.154 288 I CB 1.568 39.525 38.000 -0.071 0.000 1.315 288 I HN 0.541 nan 8.210 nan 0.000 0.448 289 V N 1.805 121.677 119.914 -0.070 0.000 3.019 289 V HA 0.734 4.854 4.120 0.000 0.000 0.317 289 V C 0.762 176.839 176.094 -0.029 0.000 1.094 289 V CA -0.426 61.843 62.300 -0.051 0.000 1.000 289 V CB 1.512 33.315 31.823 -0.033 0.000 1.060 289 V HN 0.816 nan 8.190 nan 0.000 0.443 290 G N 0.586 109.375 108.800 -0.019 0.000 2.777 290 G HA2 0.103 4.063 3.960 0.000 0.000 0.211 290 G HA3 0.103 4.063 3.960 0.000 0.000 0.211 290 G C 0.710 175.606 174.900 -0.006 0.000 1.149 290 G CA 0.594 45.688 45.100 -0.011 0.000 0.785 290 G HN 0.789 nan 8.290 nan 0.000 0.536 291 S N 0.000 115.698 115.700 -0.004 0.000 2.498 291 S HA 0.000 4.470 4.470 0.000 0.000 0.327 291 S CA 0.000 58.200 58.200 -0.000 0.000 1.107 291 S CB 0.000 63.202 63.200 0.003 0.000 0.593 291 S HN 0.000 nan 8.310 nan 0.000 0.517