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_C 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 -0.002 0.000 1.274 8 A CA 0.000 52.036 52.037 -0.002 0.000 0.836 8 A CB 0.000 18.999 19.000 -0.002 0.000 0.831 9 G N -1.034 107.764 108.800 -0.002 0.000 3.071 9 G HA2 0.543 4.502 3.960 -0.001 0.000 0.620 9 G HA3 0.543 4.502 3.960 -0.001 0.000 0.620 9 G C 0.269 175.167 174.900 -0.003 0.000 1.204 9 G CA 0.735 45.834 45.100 -0.003 0.000 1.200 9 G HN 2.217 nan 8.290 nan 0.000 0.530 10 A N 1.853 124.671 122.820 -0.003 0.000 1.838 10 A HA 0.810 5.130 4.320 -0.001 0.000 0.215 10 A C 1.757 179.338 177.584 -0.005 0.000 1.273 10 A CA 2.174 54.209 52.037 -0.004 0.000 0.602 10 A CB -0.523 18.475 19.000 -0.004 0.000 0.934 10 A HN 2.525 nan 8.150 nan 0.000 0.461 11 A N -0.896 121.920 122.820 -0.006 0.000 2.312 11 A HA 0.579 4.898 4.320 -0.001 0.000 0.328 11 A C -0.776 176.802 177.584 -0.009 0.000 1.158 11 A CA -0.294 51.738 52.037 -0.009 0.000 0.821 11 A CB 0.736 19.729 19.000 -0.011 0.000 1.170 11 A HN 0.431 nan 8.150 nan 0.000 0.490 12 D N 0.840 121.234 120.400 -0.010 0.000 3.118 12 D HA 0.230 4.870 4.640 -0.001 0.000 0.259 12 D C 0.336 176.629 176.300 -0.012 0.000 1.292 12 D CA -0.240 53.755 54.000 -0.009 0.000 0.784 12 D CB 0.209 41.005 40.800 -0.006 0.000 1.413 12 D HN 0.595 nan 8.370 nan 0.000 0.583 13 R N -0.280 120.210 120.500 -0.017 0.000 3.621 13 R HA -0.177 4.163 4.340 -0.001 0.000 0.410 13 R C 0.647 176.938 176.300 -0.015 0.000 0.541 13 R CA 1.713 57.801 56.100 -0.019 0.000 1.518 13 R CB -1.547 28.744 30.300 -0.015 0.000 2.022 13 R HN 0.386 nan 8.270 nan 0.000 0.356 14 V N 0.048 119.957 119.914 -0.009 0.000 2.911 14 V HA 0.147 4.267 4.120 -0.001 0.000 0.237 14 V C 2.430 178.523 176.094 -0.001 0.000 1.156 14 V CA 1.221 63.519 62.300 -0.005 0.000 1.180 14 V CB -0.250 31.572 31.823 -0.003 0.000 0.932 14 V HN 0.303 nan 8.190 nan 0.000 0.483 15 R N 0.314 120.813 120.500 -0.001 0.000 2.083 15 R HA -0.196 4.143 4.340 -0.001 0.000 0.237 15 R C 2.162 178.465 176.300 0.005 0.000 1.137 15 R CA 2.167 58.269 56.100 0.004 0.000 0.951 15 R CB -0.378 29.924 30.300 0.004 0.000 0.851 15 R HN 0.410 nan 8.270 nan 0.000 0.434 16 I N 0.788 121.354 120.570 -0.006 0.000 2.208 16 I HA -0.288 3.881 4.170 -0.001 0.000 0.245 16 I C 2.210 178.319 176.117 -0.013 0.000 1.097 16 I CA 0.896 62.187 61.300 -0.014 0.000 1.363 16 I CB -0.346 37.633 38.000 -0.036 0.000 1.051 16 I HN 0.224 nan 8.210 nan 0.000 0.413 17 L N -0.306 120.910 121.223 -0.013 0.000 2.017 17 L HA -0.211 4.129 4.340 -0.001 0.000 0.208 17 L C 2.679 179.557 176.870 0.014 0.000 1.073 17 L CA 1.928 56.764 54.840 -0.007 0.000 0.745 17 L CB -0.976 41.081 42.059 -0.004 0.000 0.894 17 L HN 0.268 nan 8.230 nan 0.000 0.432 18 S N -1.109 114.601 115.700 0.017 0.000 2.399 18 S HA -0.187 4.282 4.470 -0.001 0.000 0.231 18 S C 1.834 176.463 174.600 0.048 0.000 1.022 18 S CA 1.282 59.498 58.200 0.027 0.000 0.983 18 S CB -0.199 63.012 63.200 0.019 0.000 0.803 18 S HN 0.556 nan 8.310 nan 0.000 0.480 19 E N 0.239 120.472 120.200 0.055 0.000 2.347 19 E HA 0.050 4.399 4.350 -0.001 0.000 0.196 19 E C 1.970 178.673 176.600 0.172 0.000 1.008 19 E CA 0.631 57.088 56.400 0.095 0.000 0.852 19 E CB -0.130 29.617 29.700 0.080 0.000 0.783 19 E HN 0.617 nan 8.360 nan 0.000 0.505 20 A N 0.965 123.865 122.820 0.134 0.000 2.167 20 A HA -0.052 4.267 4.320 -0.001 0.000 0.214 20 A C 1.973 179.730 177.584 0.287 0.000 1.151 20 A CA 0.192 52.356 52.037 0.211 0.000 0.735 20 A CB -0.320 18.689 19.000 0.016 0.000 0.802 20 A HN 0.231 nan 8.150 nan 0.000 0.467 21 L N 0.074 121.397 121.223 0.165 0.000 1.978 21 L HA -0.176 4.164 4.340 -0.001 0.000 0.218 21 L C -0.542 176.390 176.870 0.103 0.000 1.075 21 L CA 2.472 57.380 54.840 0.114 0.000 0.767 21 L CB -1.253 40.841 42.059 0.059 0.000 0.890 21 L HN 0.240 nan 8.230 nan 0.000 0.434 22 P HA -0.189 nan 4.420 nan 0.000 0.217 22 P C 0.970 178.159 177.300 -0.184 0.000 1.148 22 P CA 1.604 64.626 63.100 -0.130 0.000 0.828 22 P CB -0.086 31.452 31.700 -0.271 0.000 0.783 23 Y N -1.051 119.317 120.300 0.114 0.000 2.184 23 Y HA -0.077 4.472 4.550 -0.001 0.000 0.290 23 Y C 2.369 178.434 175.900 0.274 0.000 1.129 23 Y CA 0.782 58.997 58.100 0.191 0.000 1.144 23 Y CB -1.442 37.299 38.460 0.468 0.000 0.995 23 Y HN -0.186 nan 8.280 nan 0.000 0.513 24 L N -0.134 121.397 121.223 0.513 0.000 2.013 24 L HA -0.320 4.020 4.340 -0.001 0.000 0.212 24 L C 2.437 179.421 176.870 0.191 0.000 1.073 24 L CA 1.664 56.740 54.840 0.394 0.000 0.753 24 L CB -0.732 41.473 42.059 0.244 0.000 0.890 24 L HN 0.295 nan 8.230 nan 0.000 0.432 25 Q N -0.644 119.205 119.800 0.082 0.000 2.084 25 Q HA -0.286 4.054 4.340 -0.001 0.000 0.202 25 Q C 2.294 178.248 176.000 -0.076 0.000 0.978 25 Q CA 1.651 57.453 55.803 -0.001 0.000 0.844 25 Q CB -0.149 28.568 28.738 -0.034 0.000 0.898 25 Q HN 0.501 nan 8.270 nan 0.000 0.426 26 Q N -0.204 119.472 119.800 -0.207 0.000 2.124 26 Q HA -0.135 4.204 4.340 -0.001 0.000 0.202 26 Q C 0.535 176.222 176.000 -0.522 0.000 0.977 26 Q CA 1.207 56.719 55.803 -0.484 0.000 0.850 26 Q CB 0.176 28.406 28.738 -0.845 0.000 0.901 26 Q HN 0.375 nan 8.270 nan 0.000 0.429 27 F N -0.065 119.924 119.950 0.065 0.000 2.708 27 F HA 0.429 4.955 4.527 -0.001 0.000 0.300 27 F C 0.368 176.207 175.800 0.064 0.000 1.118 27 F CA -0.698 57.334 58.000 0.052 0.000 1.307 27 F CB 0.455 39.471 39.000 0.025 0.000 0.986 27 F HN -0.037 nan 8.300 nan 0.000 0.522 28 A N 0.686 123.605 122.820 0.164 0.000 2.580 28 A HA 0.324 4.644 4.320 -0.001 0.000 0.244 28 A C 1.618 179.269 177.584 0.111 0.000 1.045 28 A CA 1.022 53.132 52.037 0.122 0.000 0.761 28 A CB -0.760 18.281 19.000 0.067 0.000 0.962 28 A HN 1.034 nan 8.150 nan 0.000 0.512 29 G N 2.138 110.998 108.800 0.100 0.000 2.189 29 G HA2 -0.264 3.696 3.960 -0.001 0.000 0.267 29 G HA3 -0.264 3.696 3.960 -0.001 0.000 0.267 29 G C 0.510 175.462 174.900 0.085 0.000 0.975 29 G CA 0.607 45.753 45.100 0.077 0.000 0.644 29 G HN 0.857 nan 8.290 nan 0.000 0.537 30 R N 0.579 121.151 120.500 0.120 0.000 2.582 30 R HA 0.492 4.832 4.340 -0.001 0.000 0.271 30 R C 0.122 176.463 176.300 0.068 0.000 1.078 30 R CA 0.009 56.176 56.100 0.112 0.000 1.127 30 R CB 0.304 30.718 30.300 0.189 0.000 1.038 30 R HN 0.172 nan 8.270 nan 0.000 0.500 31 T N 1.466 116.047 114.554 0.046 0.000 2.799 31 T HA 0.373 4.722 4.350 -0.001 0.000 0.286 31 T C -0.228 174.472 174.700 0.001 0.000 0.973 31 T CA -0.434 61.683 62.100 0.028 0.000 1.035 31 T CB 1.188 70.073 68.868 0.029 0.000 0.932 31 T HN 0.144 nan 8.240 nan 0.000 0.469 32 V N 4.228 124.139 119.914 -0.005 0.000 2.443 32 V HA 0.366 4.486 4.120 -0.001 0.000 0.293 32 V C -0.313 175.782 176.094 0.001 0.000 1.021 32 V CA -0.813 61.469 62.300 -0.031 0.000 0.848 32 V CB 1.854 33.635 31.823 -0.071 0.000 0.998 32 V HN 0.691 nan 8.190 nan 0.000 0.424 33 V N 5.993 125.913 119.914 0.010 0.000 2.350 33 V HA 0.434 4.554 4.120 -0.001 0.000 0.276 33 V C -0.088 176.030 176.094 0.039 0.000 1.028 33 V CA -0.481 61.837 62.300 0.030 0.000 0.860 33 V CB 1.790 33.632 31.823 0.031 0.000 0.990 33 V HN 0.607 nan 8.190 nan 0.000 0.453 34 V N 5.479 125.426 119.914 0.055 0.000 2.370 34 V HA 0.416 4.536 4.120 -0.001 0.000 0.283 34 V C 0.265 176.428 176.094 0.114 0.000 1.023 34 V CA -0.918 61.425 62.300 0.072 0.000 0.857 34 V CB 1.761 33.623 31.823 0.065 0.000 0.985 34 V HN 0.693 nan 8.190 nan 0.000 0.443 35 K N 4.806 125.273 120.400 0.112 0.000 2.284 35 K HA 0.184 4.504 4.320 -0.001 0.000 0.287 35 K C -1.225 175.484 176.600 0.181 0.000 1.081 35 K CA -0.439 55.929 56.287 0.135 0.000 0.910 35 K CB 0.536 33.090 32.500 0.089 0.000 1.088 35 K HN 0.658 nan 8.250 nan 0.000 0.478 36 Y N 3.534 123.884 120.300 0.084 0.000 2.404 36 Y HA 0.509 5.059 4.550 -0.001 0.000 0.344 36 Y C -0.064 175.886 175.900 0.084 0.000 0.970 36 Y CA -0.073 58.071 58.100 0.073 0.000 1.180 36 Y CB 0.675 39.178 38.460 0.071 0.000 1.138 36 Y HN 0.701 nan 8.280 nan 0.000 0.510 37 G N 2.305 110.946 108.800 -0.265 0.000 2.619 37 G HA2 0.522 4.481 3.960 -0.001 0.000 0.305 37 G HA3 0.522 4.481 3.960 -0.001 0.000 0.305 37 G C -0.119 174.659 174.900 -0.204 0.000 1.330 37 G CA -0.159 44.770 45.100 -0.286 0.000 0.789 37 G HN 1.382 nan 8.290 nan 0.000 0.487 38 G N -0.411 108.305 108.800 -0.140 0.000 2.566 38 G HA2 0.153 4.112 3.960 -0.001 0.000 0.280 38 G HA3 0.153 4.112 3.960 -0.001 0.000 0.280 38 G C 1.610 176.453 174.900 -0.095 0.000 1.225 38 G CA 2.112 47.158 45.100 -0.090 0.000 0.966 38 G HN 2.143 nan 8.290 nan 0.000 0.560 39 A N -0.537 122.249 122.820 -0.058 0.000 1.933 39 A HA 0.276 4.596 4.320 -0.001 0.000 0.218 39 A C 3.062 180.627 177.584 -0.032 0.000 1.175 39 A CA 3.567 55.580 52.037 -0.039 0.000 0.628 39 A CB -1.105 17.882 19.000 -0.022 0.000 0.814 39 A HN 2.383 nan 8.150 nan 0.000 0.444 40 A N -0.932 121.874 122.820 -0.024 0.000 2.032 40 A HA -0.183 4.137 4.320 -0.001 0.000 0.221 40 A C 2.184 179.804 177.584 0.059 0.000 1.165 40 A CA 2.047 54.111 52.037 0.044 0.000 0.645 40 A CB -0.446 18.618 19.000 0.106 0.000 0.807 40 A HN 0.678 nan 8.150 nan 0.000 0.453 41 M N -2.110 117.392 119.600 -0.165 0.000 2.534 41 M HA 0.131 4.611 4.480 -0.001 0.000 0.263 41 M C 1.931 178.193 176.300 -0.062 0.000 1.152 41 M CA 1.149 56.296 55.300 -0.254 0.000 1.145 41 M CB 0.073 32.287 32.600 -0.644 0.000 1.333 41 M HN 0.356 nan 8.290 nan 0.000 0.477 42 K N 0.625 120.992 120.400 -0.054 0.000 2.005 42 K HA -0.014 4.306 4.320 -0.001 0.000 0.206 42 K C 0.098 176.698 176.600 -0.000 0.000 1.044 42 K CA 0.811 57.084 56.287 -0.023 0.000 0.942 42 K CB 0.076 32.559 32.500 -0.028 0.000 0.727 42 K HN 0.366 nan 8.250 nan 0.000 0.439 43 Q N 1.073 120.873 119.800 0.001 0.000 2.304 43 Q HA -0.044 4.296 4.340 -0.001 0.000 0.260 43 Q C 0.390 176.399 176.000 0.015 0.000 0.965 43 Q CA -0.225 55.581 55.803 0.005 0.000 0.898 43 Q CB 1.667 30.404 28.738 -0.001 0.000 1.196 43 Q HN 0.194 nan 8.270 nan 0.000 0.402 44 E N 2.935 123.142 120.200 0.012 0.000 2.085 44 E HA -0.291 4.058 4.350 -0.001 0.000 0.194 44 E C 1.435 178.036 176.600 0.003 0.000 0.994 44 E CA 1.874 58.282 56.400 0.013 0.000 0.801 44 E CB 0.131 29.837 29.700 0.010 0.000 0.743 44 E HN 0.725 nan 8.360 nan 0.000 0.453 45 E N -0.389 119.807 120.200 -0.006 0.000 2.077 45 E HA -0.167 4.183 4.350 -0.001 0.000 0.193 45 E C 2.123 178.692 176.600 -0.051 0.000 0.989 45 E CA 1.296 57.683 56.400 -0.023 0.000 0.800 45 E CB -0.105 29.585 29.700 -0.017 0.000 0.746 45 E HN 0.365 nan 8.360 nan 0.000 0.452 46 L N 0.549 121.753 121.223 -0.032 0.000 2.072 46 L HA -0.120 4.220 4.340 -0.001 0.000 0.205 46 L C 2.785 179.650 176.870 -0.008 0.000 1.079 46 L CA 1.082 55.900 54.840 -0.038 0.000 0.752 46 L CB -0.496 41.563 42.059 -0.000 0.000 0.906 46 L HN 0.077 nan 8.230 nan 0.000 0.436 47 K N 0.373 120.800 120.400 0.045 0.000 2.032 47 K HA -0.235 4.085 4.320 -0.001 0.000 0.209 47 K C 2.161 178.758 176.600 -0.006 0.000 1.048 47 K CA 1.467 57.810 56.287 0.093 0.000 0.927 47 K CB -0.012 32.557 32.500 0.115 0.000 0.712 47 K HN 0.159 nan 8.250 nan 0.000 0.441 48 E N 0.176 120.360 120.200 -0.026 0.000 2.077 48 E HA -0.161 4.188 4.350 -0.001 0.000 0.193 48 E C 1.818 178.369 176.600 -0.082 0.000 0.989 48 E CA 1.197 57.572 56.400 -0.042 0.000 0.800 48 E CB -0.071 29.613 29.700 -0.027 0.000 0.746 48 E HN 0.453 nan 8.360 nan 0.000 0.452 49 A N 0.489 123.206 122.820 -0.171 0.000 1.930 49 A HA -0.104 4.216 4.320 -0.001 0.000 0.217 49 A C 2.527 179.994 177.584 -0.194 0.000 1.175 49 A CA 1.175 52.998 52.037 -0.357 0.000 0.627 49 A CB -0.535 17.966 19.000 -0.832 0.000 0.815 49 A HN 0.154 nan 8.150 nan 0.000 0.443 50 V N 0.086 119.923 119.914 -0.128 0.000 2.295 50 V HA -0.301 3.818 4.120 -0.001 0.000 0.246 50 V C 2.683 178.709 176.094 -0.113 0.000 1.049 50 V CA 2.095 64.336 62.300 -0.098 0.000 1.024 50 V CB -0.667 31.090 31.823 -0.110 0.000 0.648 50 V HN 0.504 nan 8.190 nan 0.000 0.447 51 M N -0.568 118.955 119.600 -0.129 0.000 2.175 51 M HA -0.110 4.370 4.480 -0.001 0.000 0.264 51 M C 2.250 178.540 176.300 -0.015 0.000 1.063 51 M CA 1.570 56.810 55.300 -0.099 0.000 1.119 51 M CB -1.345 31.200 32.600 -0.090 0.000 1.377 51 M HN 0.281 nan 8.290 nan 0.000 0.415 52 R N 0.213 120.722 120.500 0.014 0.000 2.092 52 R HA -0.137 4.203 4.340 -0.001 0.000 0.231 52 R C 1.688 178.073 176.300 0.140 0.000 1.119 52 R CA 1.227 57.378 56.100 0.085 0.000 0.970 52 R CB -0.250 30.120 30.300 0.116 0.000 0.864 52 R HN 0.383 nan 8.270 nan 0.000 0.440 53 D N 0.472 120.944 120.400 0.119 0.000 2.149 53 D HA -0.097 4.543 4.640 -0.001 0.000 0.201 53 D C 1.882 178.291 176.300 0.182 0.000 0.972 53 D CA 0.808 54.902 54.000 0.158 0.000 0.835 53 D CB -0.020 40.852 40.800 0.121 0.000 0.966 53 D HN 0.068 nan 8.370 nan 0.000 0.476 54 I N 0.771 121.398 120.570 0.095 0.000 2.179 54 I HA -0.178 3.991 4.170 -0.001 0.000 0.242 54 I C 2.484 178.663 176.117 0.103 0.000 1.088 54 I CA 0.681 62.027 61.300 0.077 0.000 1.357 54 I CB -0.952 37.051 38.000 0.004 0.000 1.051 54 I HN -0.081 nan 8.210 nan 0.000 0.409 55 V N 0.868 120.837 119.914 0.091 0.000 2.332 55 V HA -0.322 3.797 4.120 -0.001 0.000 0.248 55 V C 2.398 178.560 176.094 0.112 0.000 1.055 55 V CA 1.897 64.244 62.300 0.079 0.000 1.038 55 V CB -0.856 31.003 31.823 0.060 0.000 0.651 55 V HN 0.277 nan 8.190 nan 0.000 0.450 56 F N 0.420 120.391 119.950 0.035 0.000 2.069 56 F HA -0.233 4.294 4.527 -0.001 0.000 0.298 56 F C 2.147 177.989 175.800 0.071 0.000 1.113 56 F CA 1.893 59.916 58.000 0.038 0.000 1.214 56 F CB -0.269 38.756 39.000 0.040 0.000 0.978 56 F HN 0.022 nan 8.300 nan 0.000 0.474 57 L N 0.011 121.446 121.223 0.354 0.000 2.013 57 L HA -0.302 4.038 4.340 -0.001 0.000 0.212 57 L C 2.799 179.720 176.870 0.085 0.000 1.073 57 L CA 1.388 56.383 54.840 0.259 0.000 0.753 57 L CB -1.418 40.779 42.059 0.229 0.000 0.890 57 L HN 0.309 nan 8.230 nan 0.000 0.432 58 A N -0.896 121.953 122.820 0.049 0.000 1.858 58 A HA -0.278 4.042 4.320 -0.001 0.000 0.216 58 A C 2.485 180.041 177.584 -0.048 0.000 1.190 58 A CA 1.784 53.826 52.037 0.008 0.000 0.617 58 A CB -1.351 17.654 19.000 0.008 0.000 0.827 58 A HN 0.593 nan 8.150 nan 0.000 0.443 59 C N -1.088 118.154 119.300 -0.098 0.000 2.411 59 C HA -0.006 4.454 4.460 -0.001 0.000 0.279 59 C C 2.331 177.200 174.990 -0.202 0.000 1.288 59 C CA 1.331 60.257 59.018 -0.152 0.000 1.764 59 C CB -1.159 26.473 27.740 -0.181 0.000 1.974 59 C HN 0.351 nan 8.230 nan 0.000 0.498 60 V N 0.771 120.524 119.914 -0.268 0.000 3.620 60 V HA 0.283 4.402 4.120 -0.001 0.000 0.286 60 V C 1.736 177.795 176.094 -0.058 0.000 1.288 60 V CA 1.414 63.570 62.300 -0.239 0.000 1.178 60 V CB -0.437 31.132 31.823 -0.423 0.000 0.986 60 V HN 0.856 nan 8.190 nan 0.000 0.431 61 G N -0.316 108.465 108.800 -0.032 0.000 2.194 61 G HA2 -0.242 3.717 3.960 -0.001 0.000 0.236 61 G HA3 -0.242 3.717 3.960 -0.001 0.000 0.236 61 G C 0.222 175.153 174.900 0.052 0.000 0.987 61 G CA 0.251 45.358 45.100 0.012 0.000 0.635 61 G HN 0.418 nan 8.290 nan 0.000 0.520 62 M N -0.409 119.238 119.600 0.077 0.000 2.219 62 M HA 0.555 5.035 4.480 -0.001 0.000 0.280 62 M C 0.831 177.170 176.300 0.065 0.000 1.189 62 M CA -0.130 55.226 55.300 0.093 0.000 1.010 62 M CB 0.719 33.395 32.600 0.127 0.000 1.422 62 M HN 0.048 nan 8.290 nan 0.000 0.504 63 R N 1.312 121.848 120.500 0.060 0.000 2.477 63 R HA 0.353 4.693 4.340 -0.001 0.000 0.285 63 R C -2.570 173.760 176.300 0.050 0.000 1.415 63 R CA -1.564 54.568 56.100 0.053 0.000 1.446 63 R CB 0.272 30.602 30.300 0.051 0.000 1.110 63 R HN 0.321 nan 8.270 nan 0.000 0.590 64 P HA 0.108 nan 4.420 nan 0.000 0.275 64 P C -0.423 176.913 177.300 0.060 0.000 1.227 64 P CA -0.201 62.930 63.100 0.051 0.000 0.781 64 P CB 1.620 33.355 31.700 0.057 0.000 0.906 65 V N 3.755 123.703 119.914 0.057 0.000 2.531 65 V HA 0.226 4.345 4.120 -0.001 0.000 0.301 65 V C 0.172 176.313 176.094 0.079 0.000 1.034 65 V CA -0.803 61.541 62.300 0.073 0.000 0.865 65 V CB 2.335 34.195 31.823 0.061 0.000 0.995 65 V HN 0.260 nan 8.190 nan 0.000 0.424 66 V N 5.686 125.660 119.914 0.100 0.000 2.394 66 V HA 0.525 4.645 4.120 -0.001 0.000 0.282 66 V C -0.145 176.055 176.094 0.177 0.000 1.031 66 V CA -0.397 61.977 62.300 0.124 0.000 0.881 66 V CB 1.806 33.684 31.823 0.092 0.000 0.982 66 V HN 0.614 nan 8.190 nan 0.000 0.451 67 V N 5.372 125.396 119.914 0.183 0.000 2.555 67 V HA 0.672 4.792 4.120 -0.001 0.000 0.302 67 V C -0.580 175.658 176.094 0.240 0.000 1.038 67 V CA -0.592 61.806 62.300 0.164 0.000 0.887 67 V CB 1.874 33.751 31.823 0.089 0.000 0.991 67 V HN 1.186 nan 8.190 nan 0.000 0.434 68 H N 1.456 120.606 119.070 0.133 0.000 3.016 68 H HA 0.883 5.438 4.556 -0.001 0.000 0.362 68 H C -0.096 175.282 175.328 0.082 0.000 1.233 68 H CA -0.086 56.037 56.048 0.126 0.000 1.124 68 H CB 1.841 31.723 29.762 0.200 0.000 1.850 68 H HN 0.706 nan 8.280 nan 0.000 0.549 69 G N -0.789 108.082 108.800 0.117 0.000 3.414 69 G HA2 0.534 4.493 3.960 -0.001 0.000 0.189 69 G HA3 0.534 4.493 3.960 -0.001 0.000 0.189 69 G C 0.085 175.110 174.900 0.209 0.000 1.329 69 G CA -0.983 44.170 45.100 0.088 0.000 0.851 69 G HN 1.570 nan 8.290 nan 0.000 0.671 70 G N -1.206 107.668 108.800 0.122 0.000 3.268 70 G HA2 0.438 4.397 3.960 -0.001 0.000 0.233 70 G HA3 0.438 4.397 3.960 -0.001 0.000 0.233 70 G C 0.853 175.816 174.900 0.106 0.000 3.485 70 G CA 0.500 45.663 45.100 0.104 0.000 0.718 70 G HN 1.262 nan 8.290 nan 0.000 0.371 71 G N 1.481 110.342 108.800 0.102 0.000 2.553 71 G HA2 -0.139 3.821 3.960 -0.001 0.000 0.218 71 G HA3 -0.139 3.821 3.960 -0.001 0.000 0.218 71 G C 0.156 175.139 174.900 0.138 0.000 1.195 71 G CA 1.951 47.139 45.100 0.146 0.000 0.779 71 G HN 0.495 nan 8.290 nan 0.000 0.577 72 P HA -0.122 nan 4.420 nan 0.000 0.215 72 P C 1.861 179.213 177.300 0.087 0.000 1.157 72 P CA 1.755 64.895 63.100 0.068 0.000 0.874 72 P CB -0.083 31.633 31.700 0.027 0.000 0.790 73 E N -0.308 119.957 120.200 0.107 0.000 2.152 73 E HA -0.105 4.244 4.350 -0.001 0.000 0.192 73 E C 2.136 178.890 176.600 0.257 0.000 0.983 73 E CA 0.940 57.438 56.400 0.164 0.000 0.818 73 E CB -1.208 28.599 29.700 0.179 0.000 0.758 73 E HN 0.310 nan 8.360 nan 0.000 0.467 74 I N 2.111 122.804 120.570 0.206 0.000 2.127 74 I HA -0.301 3.869 4.170 -0.001 0.000 0.241 74 I C 2.110 178.338 176.117 0.186 0.000 1.075 74 I CA 1.328 62.750 61.300 0.202 0.000 1.334 74 I CB -0.541 37.543 38.000 0.139 0.000 1.040 74 I HN 0.020 nan 8.210 nan 0.000 0.405 75 N N 1.284 120.073 118.700 0.148 0.000 2.061 75 N HA -0.214 4.526 4.740 -0.001 0.000 0.193 75 N C 1.901 177.450 175.510 0.066 0.000 1.030 75 N CA 1.862 54.981 53.050 0.114 0.000 0.856 75 N CB -0.607 37.952 38.487 0.119 0.000 1.023 75 N HN 0.424 nan 8.380 nan 0.000 0.424 76 A N 0.200 123.037 122.820 0.027 0.000 1.883 76 A HA -0.155 4.164 4.320 -0.001 0.000 0.217 76 A C 2.181 179.656 177.584 -0.182 0.000 1.186 76 A CA 1.462 53.433 52.037 -0.109 0.000 0.624 76 A CB -1.140 17.748 19.000 -0.187 0.000 0.822 76 A HN 0.441 nan 8.150 nan 0.000 0.444 77 W N -0.144 121.166 121.300 0.017 0.000 2.409 77 W HA 0.002 4.663 4.660 0.001 0.000 0.299 77 W C 2.127 178.650 176.519 0.007 0.000 1.203 77 W CA 0.889 58.241 57.345 0.011 0.000 1.298 77 W CB -0.475 28.991 29.460 0.010 0.000 1.127 77 W HN 0.204 nan 8.180 nan 0.000 0.528 78 L N -0.005 121.343 121.223 0.209 0.000 2.043 78 L HA -0.221 4.119 4.340 -0.001 0.000 0.212 78 L C 2.639 179.551 176.870 0.070 0.000 1.075 78 L CA 1.613 56.523 54.840 0.117 0.000 0.752 78 L CB -1.521 40.584 42.059 0.077 0.000 0.891 78 L HN 0.184 nan 8.230 nan 0.000 0.432 79 G N -0.366 108.455 108.800 0.035 0.000 2.418 79 G HA2 -0.241 3.719 3.960 -0.001 0.000 0.217 79 G HA3 -0.241 3.719 3.960 -0.001 0.000 0.217 79 G C 1.687 176.578 174.900 -0.015 0.000 1.158 79 G CA 0.408 45.506 45.100 -0.003 0.000 0.771 79 G HN 0.314 nan 8.290 nan 0.000 0.545 80 R N -0.332 120.148 120.500 -0.034 0.000 2.237 80 R HA 0.037 4.376 4.340 -0.001 0.000 0.219 80 R C 1.551 177.881 176.300 0.050 0.000 1.080 80 R CA 0.689 56.769 56.100 -0.034 0.000 0.995 80 R CB 0.023 30.243 30.300 -0.132 0.000 0.875 80 R HN 0.386 nan 8.270 nan 0.000 0.462 81 V N -0.980 118.982 119.914 0.079 0.000 3.528 81 V HA 0.253 4.372 4.120 -0.001 0.000 0.294 81 V C 1.114 177.235 176.094 0.046 0.000 1.404 81 V CA 0.566 62.914 62.300 0.079 0.000 1.065 81 V CB 0.741 32.628 31.823 0.107 0.000 0.904 81 V HN 0.527 nan 8.190 nan 0.000 0.435 82 G N 1.244 110.063 108.800 0.033 0.000 2.143 82 G HA2 -0.245 3.714 3.960 -0.001 0.000 0.249 82 G HA3 -0.245 3.714 3.960 -0.001 0.000 0.249 82 G C 0.076 174.988 174.900 0.020 0.000 0.981 82 G CA 0.285 45.397 45.100 0.021 0.000 0.665 82 G HN 0.498 nan 8.290 nan 0.000 0.528 83 I N 0.326 120.912 120.570 0.027 0.000 2.577 83 I HA 0.445 4.614 4.170 -0.001 0.000 0.300 83 I C 0.571 176.699 176.117 0.019 0.000 0.990 83 I CA -0.695 60.618 61.300 0.021 0.000 1.283 83 I CB 1.568 39.581 38.000 0.022 0.000 1.411 83 I HN 0.178 nan 8.210 nan 0.000 0.515 84 E N 6.076 126.283 120.200 0.010 0.000 2.174 84 E HA 0.353 4.703 4.350 -0.001 0.000 0.282 84 E C -2.360 174.241 176.600 0.001 0.000 0.992 84 E CA -1.861 54.547 56.400 0.013 0.000 0.803 84 E CB 1.062 30.769 29.700 0.012 0.000 1.090 84 E HN 0.246 nan 8.360 nan 0.000 0.396 85 P HA 0.015 nan 4.420 nan 0.000 0.267 85 P C -1.401 175.895 177.300 -0.007 0.000 1.205 85 P CA 0.119 63.222 63.100 0.006 0.000 0.765 85 P CB 0.566 32.349 31.700 0.137 0.000 0.828 86 Q N 2.265 121.949 119.800 -0.192 0.000 2.315 86 Q HA 0.562 4.901 4.340 -0.001 0.000 0.273 86 Q C -1.834 173.948 176.000 -0.364 0.000 1.053 86 Q CA -0.547 55.182 55.803 -0.123 0.000 0.817 86 Q CB 1.155 29.851 28.738 -0.071 0.000 1.326 86 Q HN 0.263 nan 8.270 nan 0.000 0.423 87 F N 1.189 121.158 119.950 0.031 0.000 2.565 87 F HA 0.380 4.906 4.527 -0.000 0.000 0.313 87 F C -0.644 175.190 175.800 0.057 0.000 1.091 87 F CA -0.676 57.345 58.000 0.035 0.000 0.915 87 F CB 2.001 41.007 39.000 0.009 0.000 1.208 87 F HN 0.584 nan 8.300 nan 0.000 0.453 88 H N 3.212 122.371 119.070 0.148 0.000 2.708 88 H HA 0.373 4.928 4.556 -0.001 0.000 0.320 88 H C -0.550 174.825 175.328 0.078 0.000 0.991 88 H CA -0.660 55.438 56.048 0.083 0.000 1.243 88 H CB 0.435 30.214 29.762 0.029 0.000 1.446 88 H HN 0.528 nan 8.280 nan 0.000 0.502 89 N N 4.380 123.010 118.700 -0.117 0.000 2.652 89 N HA -0.231 4.508 4.740 -0.001 0.000 0.281 89 N C 1.206 176.749 175.510 0.055 0.000 1.084 89 N CA 1.677 54.709 53.050 -0.031 0.000 0.775 89 N CB -1.047 37.441 38.487 0.002 0.000 0.923 89 N HN 1.159 nan 8.380 nan 0.000 0.558 90 G N -1.212 107.622 108.800 0.056 0.000 2.550 90 G HA2 -0.350 3.610 3.960 -0.001 0.000 0.233 90 G HA3 -0.350 3.610 3.960 -0.001 0.000 0.233 90 G C 0.133 175.134 174.900 0.169 0.000 1.170 90 G CA 0.480 45.617 45.100 0.061 0.000 0.693 90 G HN 0.467 nan 8.290 nan 0.000 0.512 91 L N 1.512 122.834 121.223 0.165 0.000 2.326 91 L HA 0.496 4.835 4.340 -0.001 0.000 0.278 91 L C 1.171 178.162 176.870 0.202 0.000 1.092 91 L CA -0.819 54.105 54.840 0.139 0.000 0.810 91 L CB 1.237 43.273 42.059 -0.039 0.000 1.153 91 L HN 0.421 nan 8.230 nan 0.000 0.439 92 R N 2.460 123.014 120.500 0.091 0.000 2.401 92 R HA 0.233 4.573 4.340 -0.001 0.000 0.299 92 R C -0.972 175.197 176.300 -0.219 0.000 1.064 92 R CA -0.565 55.337 56.100 -0.330 0.000 1.000 92 R CB 0.702 30.771 30.300 -0.385 0.000 0.973 92 R HN 0.433 nan 8.270 nan 0.000 0.438 93 V N 5.012 124.777 119.914 -0.249 0.000 2.421 93 V HA 0.060 4.179 4.120 -0.001 0.000 0.271 93 V C 0.624 176.634 176.094 -0.140 0.000 1.031 93 V CA 0.422 62.641 62.300 -0.136 0.000 1.032 93 V CB 0.892 32.662 31.823 -0.087 0.000 1.009 93 V HN 0.866 nan 8.190 nan 0.000 0.477 94 T N 3.223 117.730 114.554 -0.077 0.000 2.991 94 T HA 0.379 4.728 4.350 -0.001 0.000 0.347 94 T C -0.317 174.421 174.700 0.064 0.000 1.122 94 T CA -0.964 61.121 62.100 -0.026 0.000 1.062 94 T CB 0.317 69.177 68.868 -0.013 0.000 1.043 94 T HN 0.797 nan 8.240 nan 0.000 0.491 95 D N 3.554 123.985 120.400 0.052 0.000 2.398 95 D HA 0.461 5.101 4.640 -0.001 0.000 0.247 95 D C 1.760 178.177 176.300 0.194 0.000 1.227 95 D CA -0.162 53.916 54.000 0.129 0.000 0.980 95 D CB 0.299 41.129 40.800 0.049 0.000 1.106 95 D HN 0.439 nan 8.370 nan 0.000 0.493 96 A N 0.475 123.443 122.820 0.247 0.000 1.884 96 A HA -0.301 4.019 4.320 -0.001 0.000 0.219 96 A C 1.726 179.275 177.584 -0.059 0.000 1.197 96 A CA 2.354 54.402 52.037 0.020 0.000 0.637 96 A CB -1.003 18.017 19.000 0.035 0.000 0.827 96 A HN 0.652 nan 8.150 nan 0.000 0.450 97 D N -0.863 119.529 120.400 -0.014 0.000 2.104 97 D HA -0.095 4.545 4.640 -0.001 0.000 0.194 97 D C 2.098 178.383 176.300 -0.026 0.000 0.994 97 D CA 1.911 55.897 54.000 -0.023 0.000 0.830 97 D CB -0.852 39.944 40.800 -0.005 0.000 0.959 97 D HN 0.454 nan 8.370 nan 0.000 0.452 98 T N 0.744 115.290 114.554 -0.013 0.000 2.746 98 T HA -0.183 4.167 4.350 -0.001 0.000 0.267 98 T C 1.872 176.552 174.700 -0.034 0.000 1.039 98 T CA 1.283 63.373 62.100 -0.018 0.000 1.142 98 T CB -0.230 68.623 68.868 -0.025 0.000 0.866 98 T HN 0.040 nan 8.240 nan 0.000 0.444 99 M N 1.675 121.244 119.600 -0.053 0.000 2.108 99 M HA -0.097 4.383 4.480 -0.001 0.000 0.261 99 M C 1.977 178.209 176.300 -0.113 0.000 1.066 99 M CA 1.616 56.855 55.300 -0.102 0.000 1.107 99 M CB -0.491 31.974 32.600 -0.224 0.000 1.356 99 M HN 0.219 nan 8.290 nan 0.000 0.406 100 E N -1.053 119.076 120.200 -0.119 0.000 2.058 100 E HA -0.201 4.149 4.350 -0.001 0.000 0.194 100 E C 1.918 178.469 176.600 -0.080 0.000 0.997 100 E CA 1.826 58.163 56.400 -0.104 0.000 0.801 100 E CB -0.342 29.303 29.700 -0.092 0.000 0.746 100 E HN 0.422 nan 8.360 nan 0.000 0.450 101 V N 0.789 120.670 119.914 -0.055 0.000 2.358 101 V HA -0.207 3.912 4.120 -0.001 0.000 0.246 101 V C 2.363 178.434 176.094 -0.038 0.000 1.047 101 V CA 1.139 63.414 62.300 -0.041 0.000 1.035 101 V CB -0.355 31.479 31.823 0.019 0.000 0.658 101 V HN 0.124 nan 8.190 nan 0.000 0.452 102 V N -0.108 119.793 119.914 -0.023 0.000 2.282 102 V HA -0.334 3.785 4.120 -0.001 0.000 0.249 102 V C 2.492 178.575 176.094 -0.018 0.000 1.057 102 V CA 2.413 64.710 62.300 -0.005 0.000 1.032 102 V CB -0.551 31.269 31.823 -0.005 0.000 0.645 102 V HN 0.618 nan 8.190 nan 0.000 0.447 103 E N -0.594 119.581 120.200 -0.043 0.000 2.031 103 E HA -0.233 4.116 4.350 -0.001 0.000 0.193 103 E C 2.319 178.885 176.600 -0.058 0.000 0.994 103 E CA 1.674 58.047 56.400 -0.045 0.000 0.800 103 E CB -0.147 29.513 29.700 -0.066 0.000 0.752 103 E HN 0.532 nan 8.360 nan 0.000 0.447 104 M N -0.009 119.534 119.600 -0.095 0.000 2.117 104 M HA -0.180 4.299 4.480 -0.001 0.000 0.262 104 M C 2.354 178.550 176.300 -0.173 0.000 1.065 104 M CA 1.111 56.323 55.300 -0.147 0.000 1.114 104 M CB -0.131 32.347 32.600 -0.204 0.000 1.361 104 M HN 0.062 nan 8.290 nan 0.000 0.408 105 V N 0.690 120.511 119.914 -0.155 0.000 2.244 105 V HA -0.236 3.884 4.120 -0.001 0.000 0.244 105 V C 2.290 178.383 176.094 -0.002 0.000 1.042 105 V CA 1.589 63.816 62.300 -0.122 0.000 1.006 105 V CB -0.590 31.221 31.823 -0.021 0.000 0.641 105 V HN 0.439 nan 8.190 nan 0.000 0.446 106 L N -0.468 120.782 121.223 0.044 0.000 2.027 106 L HA -0.113 4.227 4.340 -0.001 0.000 0.206 106 L C 2.441 179.403 176.870 0.154 0.000 1.074 106 L CA 1.213 56.131 54.840 0.131 0.000 0.745 106 L CB -0.667 41.443 42.059 0.085 0.000 0.898 106 L HN 0.206 nan 8.230 nan 0.000 0.433 107 V N -0.079 119.872 119.914 0.063 0.000 2.346 107 V HA -0.084 4.036 4.120 -0.001 0.000 0.244 107 V C 2.534 178.646 176.094 0.029 0.000 1.037 107 V CA 1.856 64.189 62.300 0.055 0.000 1.029 107 V CB -0.950 30.883 31.823 0.016 0.000 0.663 107 V HN 0.519 nan 8.190 nan 0.000 0.454 108 G N -0.667 108.121 108.800 -0.019 0.000 2.395 108 G HA2 -0.174 3.786 3.960 -0.001 0.000 0.214 108 G HA3 -0.174 3.786 3.960 -0.001 0.000 0.214 108 G C 1.741 176.614 174.900 -0.045 0.000 1.177 108 G CA 0.812 45.881 45.100 -0.051 0.000 0.794 108 G HN 0.401 nan 8.290 nan 0.000 0.532 109 R N -0.634 119.838 120.500 -0.047 0.000 2.087 109 R HA 0.176 4.515 4.340 -0.001 0.000 0.213 109 R C 2.571 178.880 176.300 0.014 0.000 1.137 109 R CA 0.682 56.766 56.100 -0.026 0.000 1.022 109 R CB -0.198 30.072 30.300 -0.050 0.000 0.920 109 R HN 0.149 nan 8.270 nan 0.000 0.451 110 V N 2.326 122.263 119.914 0.039 0.000 2.323 110 V HA -0.233 3.887 4.120 -0.001 0.000 0.244 110 V C 2.317 178.352 176.094 -0.099 0.000 1.041 110 V CA 1.971 64.277 62.300 0.010 0.000 1.025 110 V CB -0.815 31.052 31.823 0.072 0.000 0.656 110 V HN 0.503 nan 8.190 nan 0.000 0.451 111 N N 0.441 119.144 118.700 0.006 0.000 2.061 111 N HA -0.225 4.514 4.740 -0.001 0.000 0.193 111 N C 1.753 177.257 175.510 -0.011 0.000 1.030 111 N CA 1.408 54.481 53.050 0.039 0.000 0.856 111 N CB 0.012 38.645 38.487 0.243 0.000 1.023 111 N HN 0.291 nan 8.380 nan 0.000 0.424 112 K N 0.877 121.274 120.400 -0.004 0.000 2.296 112 K HA -0.063 4.257 4.320 -0.001 0.000 0.200 112 K C 1.393 177.983 176.600 -0.017 0.000 1.048 112 K CA 0.535 56.813 56.287 -0.015 0.000 0.966 112 K CB -0.579 31.911 32.500 -0.017 0.000 0.754 112 K HN 0.346 nan 8.250 nan 0.000 0.466 113 D N 0.911 121.301 120.400 -0.016 0.000 2.117 113 D HA -0.086 4.553 4.640 -0.001 0.000 0.197 113 D C 1.772 178.058 176.300 -0.023 0.000 0.987 113 D CA 0.950 54.946 54.000 -0.007 0.000 0.829 113 D CB 0.083 40.890 40.800 0.012 0.000 0.961 113 D HN 0.111 nan 8.370 nan 0.000 0.460 114 I N -0.445 120.092 120.570 -0.054 0.000 2.202 114 I HA -0.200 3.969 4.170 -0.001 0.000 0.242 114 I C 2.441 178.526 176.117 -0.054 0.000 1.091 114 I CA 0.440 61.693 61.300 -0.079 0.000 1.368 114 I CB -0.223 37.700 38.000 -0.129 0.000 1.058 114 I HN -0.020 nan 8.210 nan 0.000 0.410 115 V N -0.027 119.867 119.914 -0.033 0.000 2.255 115 V HA -0.344 3.775 4.120 -0.001 0.000 0.247 115 V C 2.636 178.722 176.094 -0.013 0.000 1.051 115 V CA 2.345 64.635 62.300 -0.015 0.000 1.018 115 V CB -0.676 31.137 31.823 -0.018 0.000 0.641 115 V HN 0.456 nan 8.190 nan 0.000 0.445 116 S N -0.776 114.915 115.700 -0.015 0.000 2.365 116 S HA -0.271 4.199 4.470 -0.001 0.000 0.225 116 S C 2.164 176.759 174.600 -0.009 0.000 1.039 116 S CA 2.059 60.254 58.200 -0.009 0.000 1.033 116 S CB -0.232 62.964 63.200 -0.007 0.000 0.887 116 S HN 0.571 nan 8.310 nan 0.000 0.447 117 R N -0.007 120.483 120.500 -0.017 0.000 2.073 117 R HA 0.107 4.446 4.340 -0.001 0.000 0.229 117 R C 2.359 178.647 176.300 -0.019 0.000 1.120 117 R CA 1.538 57.627 56.100 -0.018 0.000 0.967 117 R CB -0.447 29.836 30.300 -0.029 0.000 0.862 117 R HN 0.438 nan 8.270 nan 0.000 0.436 118 I N 1.478 122.032 120.570 -0.026 0.000 2.163 118 I HA -0.328 3.841 4.170 -0.001 0.000 0.243 118 I C 1.715 177.832 176.117 0.000 0.000 1.085 118 I CA 1.218 62.509 61.300 -0.014 0.000 1.347 118 I CB -0.377 37.615 38.000 -0.012 0.000 1.044 118 I HN 0.167 nan 8.210 nan 0.000 0.408 119 N N 0.430 119.132 118.700 0.004 0.000 2.061 119 N HA -0.194 4.545 4.740 -0.001 0.000 0.193 119 N C 1.930 177.443 175.510 0.005 0.000 1.030 119 N CA 2.260 55.315 53.050 0.009 0.000 0.856 119 N CB -0.814 37.680 38.487 0.011 0.000 1.023 119 N HN 0.499 nan 8.380 nan 0.000 0.424 120 T N -3.498 111.058 114.554 0.003 0.000 3.023 120 T HA 0.032 4.381 4.350 -0.001 0.000 0.266 120 T C 1.649 176.351 174.700 0.005 0.000 1.093 120 T CA 1.020 63.122 62.100 0.003 0.000 1.129 120 T CB -0.529 68.341 68.868 0.003 0.000 0.899 120 T HN 0.030 nan 8.240 nan 0.000 0.491 121 T N 0.864 115.421 114.554 0.005 0.000 3.072 121 T HA 0.361 4.711 4.350 -0.001 0.000 0.266 121 T C 1.684 176.390 174.700 0.011 0.000 1.127 121 T CA 0.858 62.964 62.100 0.011 0.000 1.107 121 T CB -0.434 68.442 68.868 0.013 0.000 0.910 121 T HN 0.789 nan 8.240 nan 0.000 0.513 122 G N 0.561 109.364 108.800 0.005 0.000 2.184 122 G HA2 -0.076 3.884 3.960 -0.001 0.000 0.206 122 G HA3 -0.076 3.884 3.960 -0.001 0.000 0.206 122 G C 0.394 175.287 174.900 -0.010 0.000 0.995 122 G CA -0.353 44.745 45.100 -0.002 0.000 0.651 122 G HN 0.825 nan 8.290 nan 0.000 0.511 123 G N -0.538 108.260 108.800 -0.003 0.000 2.588 123 G HA2 0.579 4.538 3.960 -0.001 0.000 0.281 123 G HA3 0.579 4.538 3.960 -0.001 0.000 0.281 123 G C -0.107 174.791 174.900 -0.003 0.000 1.236 123 G CA -0.710 44.385 45.100 -0.008 0.000 0.969 123 G HN 0.428 nan 8.290 nan 0.000 0.504 124 R N -0.066 120.433 120.500 -0.002 0.000 2.407 124 R HA 0.526 4.866 4.340 -0.001 0.000 0.298 124 R C -0.256 176.145 176.300 0.168 0.000 1.166 124 R CA -0.343 55.791 56.100 0.057 0.000 1.006 124 R CB 1.621 31.888 30.300 -0.055 0.000 1.145 124 R HN 0.591 nan 8.270 nan 0.000 0.538 125 A N 2.370 125.267 122.820 0.129 0.000 2.303 125 A HA 0.702 5.022 4.320 -0.001 0.000 0.317 125 A C -0.429 177.207 177.584 0.088 0.000 1.149 125 A CA -0.576 51.530 52.037 0.115 0.000 0.822 125 A CB 1.190 20.223 19.000 0.055 0.000 1.131 125 A HN 0.395 nan 8.150 nan 0.000 0.493 126 V N 1.301 121.250 119.914 0.058 0.000 2.525 126 V HA 0.626 4.745 4.120 -0.001 0.000 0.299 126 V C 0.560 176.543 176.094 -0.185 0.000 1.034 126 V CA -0.259 61.972 62.300 -0.115 0.000 0.863 126 V CB 1.767 33.489 31.823 -0.169 0.000 0.999 126 V HN 1.194 nan 8.190 nan 0.000 0.423 127 G N 3.509 112.133 108.800 -0.293 0.000 2.335 127 G HA2 0.696 4.655 3.960 -0.001 0.000 0.316 127 G HA3 0.696 4.655 3.960 -0.001 0.000 0.316 127 G C -1.132 173.548 174.900 -0.367 0.000 1.129 127 G CA -0.159 44.838 45.100 -0.171 0.000 0.899 127 G HN 0.383 nan 8.290 nan 0.000 0.448 128 F N 0.620 120.595 119.950 0.042 0.000 2.575 128 F HA 0.633 5.159 4.527 -0.002 0.000 0.330 128 F C 0.976 176.791 175.800 0.025 0.000 1.056 128 F CA -0.785 57.229 58.000 0.024 0.000 0.964 128 F CB 1.890 40.897 39.000 0.012 0.000 1.258 128 F HN 0.714 nan 8.300 nan 0.000 0.484 129 C N -1.005 118.428 119.300 0.221 0.000 2.822 129 C HA 0.781 5.240 4.460 -0.001 0.000 0.341 129 C C 1.586 176.641 174.990 0.109 0.000 1.301 129 C CA -0.056 59.035 59.018 0.122 0.000 1.706 129 C CB 0.964 28.745 27.740 0.069 0.000 2.178 129 C HN 1.044 nan 8.230 nan 0.000 0.481 130 G N 0.075 108.910 108.800 0.059 0.000 2.475 130 G HA2 -0.187 3.772 3.960 -0.001 0.000 0.220 130 G HA3 -0.187 3.772 3.960 -0.001 0.000 0.220 130 G C 1.512 176.435 174.900 0.038 0.000 1.125 130 G CA 1.912 47.033 45.100 0.035 0.000 0.755 130 G HN 1.200 nan 8.290 nan 0.000 0.565 131 T N -0.090 114.497 114.554 0.054 0.000 2.951 131 T HA -0.023 4.326 4.350 -0.001 0.000 0.268 131 T C 0.733 175.468 174.700 0.058 0.000 1.073 131 T CA 0.496 62.625 62.100 0.049 0.000 1.134 131 T CB -0.378 68.517 68.868 0.045 0.000 0.884 131 T HN 0.182 nan 8.240 nan 0.000 0.479 132 D N 1.777 122.238 120.400 0.100 0.000 2.412 132 D HA 0.287 4.926 4.640 -0.001 0.000 0.257 132 D C 1.361 177.717 176.300 0.092 0.000 1.217 132 D CA 1.083 55.174 54.000 0.151 0.000 0.897 132 D CB 0.428 41.433 40.800 0.341 0.000 1.132 132 D HN 0.591 nan 8.370 nan 0.000 0.493 133 G N 3.888 112.726 108.800 0.062 0.000 2.187 133 G HA2 -0.412 3.548 3.960 -0.001 0.000 0.261 133 G HA3 -0.412 3.548 3.960 -0.001 0.000 0.261 133 G C 0.697 175.588 174.900 -0.015 0.000 1.000 133 G CA 0.183 45.291 45.100 0.014 0.000 0.718 133 G HN 0.642 nan 8.290 nan 0.000 0.519 134 R N -1.701 118.798 120.500 -0.002 0.000 3.516 134 R HA -0.205 4.135 4.340 -0.001 0.000 0.271 134 R C 1.749 178.028 176.300 -0.035 0.000 1.098 134 R CA 1.095 57.188 56.100 -0.011 0.000 0.732 134 R CB -2.075 28.218 30.300 -0.011 0.000 1.152 134 R HN 0.627 nan 8.270 nan 0.000 0.455 135 L N -0.185 121.005 121.223 -0.054 0.000 2.021 135 L HA -0.158 4.182 4.340 -0.001 0.000 0.215 135 L C 0.619 177.456 176.870 -0.055 0.000 1.074 135 L CA 1.815 56.600 54.840 -0.092 0.000 0.760 135 L CB 0.232 42.208 42.059 -0.140 0.000 0.889 135 L HN 0.071 nan 8.230 nan 0.000 0.433 136 V N 0.709 120.606 119.914 -0.029 0.000 2.483 136 V HA 0.280 4.400 4.120 -0.001 0.000 0.297 136 V C -0.062 176.025 176.094 -0.011 0.000 1.027 136 V CA -0.543 61.746 62.300 -0.019 0.000 0.855 136 V CB 2.059 33.878 31.823 -0.007 0.000 0.995 136 V HN 0.065 nan 8.190 nan 0.000 0.424 137 L N 4.453 125.663 121.223 -0.022 0.000 2.276 137 L HA 0.754 5.093 4.340 -0.001 0.000 0.286 137 L C 0.535 177.373 176.870 -0.052 0.000 1.061 137 L CA -0.189 54.634 54.840 -0.027 0.000 0.807 137 L CB 1.449 43.488 42.059 -0.032 0.000 1.177 137 L HN 0.831 nan 8.230 nan 0.000 0.429 138 A N 5.917 128.695 122.820 -0.071 0.000 2.293 138 A HA 0.738 5.057 4.320 -0.001 0.000 0.302 138 A C -0.408 176.992 177.584 -0.306 0.000 1.119 138 A CA -0.586 51.353 52.037 -0.163 0.000 0.823 138 A CB 0.909 19.828 19.000 -0.134 0.000 1.097 138 A HN 0.893 nan 8.150 nan 0.000 0.491 139 R N 0.559 120.834 120.500 -0.374 0.000 2.837 139 R HA 0.720 5.059 4.340 -0.001 0.000 0.271 139 R C -3.281 172.704 176.300 -0.525 0.000 0.993 139 R CA -1.958 53.887 56.100 -0.425 0.000 0.931 139 R CB 0.893 31.063 30.300 -0.216 0.000 1.206 139 R HN 0.330 nan 8.270 nan 0.000 0.474 140 P HA -0.025 nan 4.420 nan 0.000 0.268 140 P C -0.887 176.402 177.300 -0.018 0.000 1.205 140 P CA 0.006 63.016 63.100 -0.151 0.000 0.771 140 P CB 0.375 32.094 31.700 0.032 0.000 0.858 141 H N 3.152 122.224 119.070 0.004 0.000 2.771 141 H HA -0.009 4.547 4.556 -0.001 0.000 0.364 141 H C 0.801 176.128 175.328 -0.001 0.000 1.133 141 H CA 0.627 56.679 56.048 0.008 0.000 1.423 141 H CB 0.673 30.462 29.762 0.045 0.000 1.425 141 H HN 0.419 nan 8.280 nan 0.000 0.606 142 D N 1.975 122.222 120.400 -0.254 0.000 2.123 142 D HA -0.179 4.461 4.640 -0.001 0.000 0.196 142 D C 0.722 177.076 176.300 0.090 0.000 0.992 142 D CA 1.086 55.036 54.000 -0.083 0.000 0.833 142 D CB -0.000 40.705 40.800 -0.158 0.000 0.954 142 D HN 0.479 nan 8.370 nan 0.000 0.455 143 Q N 1.687 121.685 119.800 0.329 0.000 2.263 143 Q HA 0.014 4.353 4.340 -0.001 0.000 0.289 143 Q C -0.623 175.426 176.000 0.081 0.000 1.061 143 Q CA 0.636 56.562 55.803 0.204 0.000 0.927 143 Q CB 0.285 29.143 28.738 0.199 0.000 1.154 143 Q HN 0.122 nan 8.270 nan 0.000 0.378 144 E N 1.800 121.997 120.200 -0.005 0.000 2.222 144 E HA 0.539 4.888 4.350 -0.001 0.000 0.267 144 E C 0.256 176.793 176.600 -0.105 0.000 0.963 144 E CA -0.274 56.100 56.400 -0.044 0.000 0.837 144 E CB 1.172 30.850 29.700 -0.037 0.000 1.183 144 E HN 0.878 nan 8.360 nan 0.000 0.403 145 G N 1.564 110.301 108.800 -0.105 0.000 2.153 145 G HA2 -0.266 3.693 3.960 -0.001 0.000 0.252 145 G HA3 -0.266 3.693 3.960 -0.001 0.000 0.252 145 G C 0.533 175.347 174.900 -0.143 0.000 0.994 145 G CA 0.782 45.807 45.100 -0.125 0.000 0.698 145 G HN 0.598 nan 8.290 nan 0.000 0.521 146 I N -3.160 117.330 120.570 -0.134 0.000 4.009 146 I HA 0.579 4.749 4.170 -0.001 0.000 0.331 146 I C 1.321 177.368 176.117 -0.118 0.000 1.462 146 I CA 0.257 61.487 61.300 -0.117 0.000 1.117 146 I CB 0.195 38.134 38.000 -0.103 0.000 1.091 146 I HN 1.166 nan 8.210 nan 0.000 0.410 147 G N 2.466 111.153 108.800 -0.188 0.000 2.528 147 G HA2 -0.314 3.646 3.960 -0.001 0.000 0.262 147 G HA3 -0.314 3.646 3.960 -0.001 0.000 0.262 147 G C -0.268 174.410 174.900 -0.370 0.000 1.200 147 G CA 0.294 45.184 45.100 -0.350 0.000 0.951 147 G HN 0.327 nan 8.290 nan 0.000 0.566 148 F N 1.371 121.244 119.950 -0.129 0.000 2.833 148 F HA 0.475 5.003 4.527 0.000 0.000 0.327 148 F C 1.055 176.865 175.800 0.016 0.000 1.184 148 F CA -0.246 57.583 58.000 -0.284 0.000 1.328 148 F CB 0.346 38.962 39.000 -0.640 0.000 1.440 148 F HN 0.254 nan 8.300 nan 0.000 0.569 149 V N 0.797 120.860 119.914 0.248 0.000 2.498 149 V HA 0.567 4.686 4.120 -0.001 0.000 0.279 149 V C 0.780 177.135 176.094 0.436 0.000 1.048 149 V CA -0.622 61.829 62.300 0.252 0.000 0.967 149 V CB 0.983 32.837 31.823 0.051 0.000 0.988 149 V HN 0.494 nan 8.190 nan 0.000 0.473 150 G N 2.937 111.969 108.800 0.386 0.000 2.471 150 G HA2 0.646 4.605 3.960 -0.001 0.000 0.332 150 G HA3 0.646 4.605 3.960 -0.001 0.000 0.332 150 G C -1.027 173.976 174.900 0.171 0.000 1.176 150 G CA -0.310 44.925 45.100 0.225 0.000 0.949 150 G HN 0.632 nan 8.290 nan 0.000 0.488 151 E N -0.444 119.777 120.200 0.034 0.000 2.263 151 E HA 0.508 4.858 4.350 -0.001 0.000 0.264 151 E C -0.615 175.964 176.600 -0.036 0.000 0.923 151 E CA -0.681 55.726 56.400 0.012 0.000 0.802 151 E CB 1.976 31.627 29.700 -0.081 0.000 1.228 151 E HN 0.222 nan 8.360 nan 0.000 0.417 152 V N 4.998 124.900 119.914 -0.020 0.000 2.439 152 V HA 0.097 4.216 4.120 -0.001 0.000 0.271 152 V C 1.373 177.437 176.094 -0.050 0.000 1.040 152 V CA 0.237 62.519 62.300 -0.030 0.000 1.002 152 V CB 0.577 32.392 31.823 -0.013 0.000 1.000 152 V HN 0.751 nan 8.190 nan 0.000 0.477 153 N N 2.972 121.634 118.700 -0.064 0.000 2.278 153 N HA -0.014 4.726 4.740 -0.001 0.000 0.181 153 N C 0.574 176.055 175.510 -0.048 0.000 1.023 153 N CA 0.935 53.945 53.050 -0.066 0.000 0.862 153 N CB 0.495 38.932 38.487 -0.083 0.000 1.003 153 N HN 0.756 nan 8.380 nan 0.000 0.431 154 S N -0.358 115.317 115.700 -0.042 0.000 2.570 154 S HA 0.561 5.030 4.470 -0.001 0.000 0.270 154 S C -1.059 173.522 174.600 -0.031 0.000 1.149 154 S CA -0.837 57.343 58.200 -0.034 0.000 0.837 154 S CB 2.286 65.467 63.200 -0.032 0.000 1.124 154 S HN -0.114 nan 8.310 nan 0.000 0.465 155 V N 1.782 121.678 119.914 -0.030 0.000 2.604 155 V HA 0.596 4.715 4.120 -0.001 0.000 0.305 155 V C -0.496 175.575 176.094 -0.037 0.000 1.043 155 V CA -0.703 61.577 62.300 -0.034 0.000 0.888 155 V CB 1.566 33.371 31.823 -0.031 0.000 0.995 155 V HN 1.018 nan 8.190 nan 0.000 0.429 156 N N 1.573 120.244 118.700 -0.048 0.000 2.531 156 N HA 0.236 4.975 4.740 -0.001 0.000 0.268 156 N C 0.800 176.266 175.510 -0.073 0.000 1.023 156 N CA -0.023 52.997 53.050 -0.051 0.000 0.896 156 N CB 1.444 39.904 38.487 -0.046 0.000 1.233 156 N HN 0.698 nan 8.380 nan 0.000 0.512 157 S N 2.103 117.764 115.700 -0.065 0.000 2.593 157 S HA 0.020 4.489 4.470 -0.001 0.000 0.217 157 S C 1.054 175.604 174.600 -0.084 0.000 0.966 157 S CA 0.045 58.197 58.200 -0.081 0.000 0.914 157 S CB -0.005 63.162 63.200 -0.055 0.000 0.776 157 S HN 0.650 nan 8.310 nan 0.000 0.523 158 E N 1.207 121.366 120.200 -0.067 0.000 2.171 158 E HA -0.130 4.220 4.350 -0.001 0.000 0.197 158 E C 1.748 178.305 176.600 -0.072 0.000 0.997 158 E CA 1.585 57.953 56.400 -0.054 0.000 0.810 158 E CB -0.397 29.279 29.700 -0.040 0.000 0.738 158 E HN 0.608 nan 8.360 nan 0.000 0.467 159 V N 1.022 120.864 119.914 -0.120 0.000 2.591 159 V HA -0.165 3.955 4.120 -0.001 0.000 0.249 159 V C 2.245 178.220 176.094 -0.198 0.000 1.053 159 V CA 1.517 63.724 62.300 -0.154 0.000 1.068 159 V CB -0.676 31.005 31.823 -0.237 0.000 0.689 159 V HN 0.354 nan 8.190 nan 0.000 0.462 160 I N -0.439 119.989 120.570 -0.237 0.000 3.708 160 I HA 0.113 4.283 4.170 -0.001 0.000 0.302 160 I C 2.328 178.414 176.117 -0.053 0.000 1.255 160 I CA 0.762 61.945 61.300 -0.196 0.000 1.362 160 I CB -0.417 37.420 38.000 -0.271 0.000 1.100 160 I HN 0.374 nan 8.210 nan 0.000 0.434 161 E N 2.694 122.869 120.200 -0.042 0.000 2.107 161 E HA -0.049 4.300 4.350 -0.001 0.000 0.191 161 E C -0.735 175.881 176.600 0.026 0.000 0.982 161 E CA 0.654 57.054 56.400 -0.001 0.000 0.809 161 E CB -1.692 28.005 29.700 -0.004 0.000 0.756 161 E HN 0.365 nan 8.360 nan 0.000 0.459 162 P HA -0.135 nan 4.420 nan 0.000 0.216 162 P C 1.640 178.992 177.300 0.086 0.000 1.150 162 P CA 1.107 64.234 63.100 0.045 0.000 0.837 162 P CB -0.105 31.613 31.700 0.030 0.000 0.786 163 L N -1.575 119.698 121.223 0.085 0.000 2.042 163 L HA -0.184 4.156 4.340 -0.001 0.000 0.210 163 L C 2.505 179.520 176.870 0.242 0.000 1.076 163 L CA 1.361 56.298 54.840 0.161 0.000 0.749 163 L CB -0.984 41.131 42.059 0.093 0.000 0.893 163 L HN -0.018 nan 8.230 nan 0.000 0.432 164 L N -0.694 120.615 121.223 0.144 0.000 2.046 164 L HA -0.201 4.139 4.340 -0.001 0.000 0.208 164 L C 2.780 179.710 176.870 0.100 0.000 1.077 164 L CA 1.067 55.978 54.840 0.119 0.000 0.747 164 L CB -0.505 41.598 42.059 0.073 0.000 0.896 164 L HN 0.285 nan 8.230 nan 0.000 0.432 165 E N 0.365 120.617 120.200 0.086 0.000 2.118 165 E HA -0.228 4.122 4.350 -0.001 0.000 0.195 165 E C 2.161 178.806 176.600 0.074 0.000 0.992 165 E CA 1.300 57.740 56.400 0.067 0.000 0.804 165 E CB -0.080 29.654 29.700 0.058 0.000 0.741 165 E HN 0.448 nan 8.360 nan 0.000 0.458 166 R N -1.062 119.513 120.500 0.126 0.000 2.310 166 R HA 0.060 4.399 4.340 -0.001 0.000 0.202 166 R C 1.197 177.497 176.300 0.001 0.000 0.933 166 R CA 0.556 56.726 56.100 0.116 0.000 1.054 166 R CB 0.369 30.829 30.300 0.266 0.000 0.985 166 R HN 0.247 nan 8.270 nan 0.000 0.489 167 G N -0.379 108.436 108.800 0.025 0.000 2.141 167 G HA2 -0.300 3.660 3.960 -0.001 0.000 0.231 167 G HA3 -0.300 3.660 3.960 -0.001 0.000 0.231 167 G C -0.217 174.627 174.900 -0.093 0.000 0.984 167 G CA -0.374 44.693 45.100 -0.056 0.000 0.660 167 G HN 0.259 nan 8.290 nan 0.000 0.525 168 Y N -0.324 120.000 120.300 0.040 0.000 2.326 168 Y HA 0.568 5.119 4.550 0.001 0.000 0.333 168 Y C 1.386 177.322 175.900 0.059 0.000 1.240 168 Y CA -0.276 57.853 58.100 0.049 0.000 1.365 168 Y CB 0.677 39.178 38.460 0.067 0.000 1.289 168 Y HN 0.107 nan 8.280 nan 0.000 0.548 169 I N 4.977 125.684 120.570 0.228 0.000 2.337 169 I HA 0.254 4.423 4.170 -0.001 0.000 0.285 169 I C -2.468 173.759 176.117 0.183 0.000 1.041 169 I CA -2.210 59.184 61.300 0.157 0.000 1.199 169 I CB 0.768 38.827 38.000 0.098 0.000 1.370 169 I HN 0.284 nan 8.210 nan 0.000 0.470 170 P HA 0.082 nan 4.420 nan 0.000 0.271 170 P C -0.625 176.803 177.300 0.213 0.000 1.220 170 P CA -0.067 63.192 63.100 0.264 0.000 0.768 170 P CB 0.805 32.644 31.700 0.231 0.000 0.848 171 V N 6.046 126.095 119.914 0.225 0.000 2.334 171 V HA 0.354 4.474 4.120 -0.001 0.000 0.281 171 V C 0.276 176.536 176.094 0.277 0.000 1.016 171 V CA -0.316 62.113 62.300 0.215 0.000 0.832 171 V CB 0.867 32.779 31.823 0.148 0.000 0.999 171 V HN 0.400 nan 8.190 nan 0.000 0.439 172 I N 4.674 125.399 120.570 0.258 0.000 2.362 172 I HA 0.408 4.577 4.170 -0.001 0.000 0.289 172 I C 0.600 176.712 176.117 -0.009 0.000 0.994 172 I CA -0.126 61.279 61.300 0.176 0.000 1.158 172 I CB 2.022 40.093 38.000 0.118 0.000 1.315 172 I HN 0.683 nan 8.210 nan 0.000 0.451 173 S N 2.892 118.534 115.700 -0.097 0.000 2.610 173 S HA 0.215 4.685 4.470 -0.001 0.000 0.273 173 S C 0.888 175.368 174.600 -0.201 0.000 1.274 173 S CA -0.550 57.378 58.200 -0.455 0.000 1.023 173 S CB 1.514 64.580 63.200 -0.223 0.000 0.962 173 S HN 0.698 nan 8.310 nan 0.000 0.523 174 S N 0.240 115.819 115.700 -0.202 0.000 2.671 174 S HA 0.163 4.632 4.470 -0.001 0.000 0.220 174 S C 0.291 174.887 174.600 -0.006 0.000 0.951 174 S CA -0.540 57.619 58.200 -0.070 0.000 0.932 174 S CB -0.591 62.581 63.200 -0.047 0.000 0.777 174 S HN 0.548 nan 8.310 nan 0.000 0.508 175 V N 2.082 121.993 119.914 -0.004 0.000 2.546 175 V HA 0.731 4.850 4.120 -0.001 0.000 0.284 175 V C 0.339 176.465 176.094 0.053 0.000 1.050 175 V CA 0.036 62.358 62.300 0.036 0.000 0.981 175 V CB 0.712 32.548 31.823 0.022 0.000 0.990 175 V HN 0.627 nan 8.190 nan 0.000 0.474 176 A N 4.125 127.000 122.820 0.091 0.000 2.515 176 A HA 0.889 5.208 4.320 -0.001 0.000 0.298 176 A C -0.282 177.385 177.584 0.140 0.000 1.059 176 A CA -0.305 51.785 52.037 0.088 0.000 0.698 176 A CB 1.571 20.607 19.000 0.059 0.000 1.289 176 A HN 1.267 nan 8.150 nan 0.000 0.404 177 A N 1.362 124.246 122.820 0.108 0.000 2.388 177 A HA 0.515 4.835 4.320 -0.001 0.000 0.257 177 A C 0.256 177.921 177.584 0.136 0.000 1.095 177 A CA 0.170 52.291 52.037 0.141 0.000 0.791 177 A CB -0.209 18.840 19.000 0.081 0.000 1.029 177 A HN 0.983 nan 8.150 nan 0.000 0.489 178 D N 0.346 120.889 120.400 0.238 0.000 2.405 178 D HA -0.104 4.535 4.640 -0.001 0.000 0.232 178 D C 1.262 177.604 176.300 0.070 0.000 1.240 178 D CA 1.203 55.290 54.000 0.144 0.000 0.881 178 D CB 0.469 41.478 40.800 0.349 0.000 1.222 178 D HN 0.722 nan 8.370 nan 0.000 0.482 179 E N 0.586 120.804 120.200 0.029 0.000 2.265 179 E HA -0.225 4.125 4.350 -0.001 0.000 0.196 179 E C 0.680 177.303 176.600 0.037 0.000 0.996 179 E CA 1.065 57.478 56.400 0.022 0.000 0.832 179 E CB 0.105 29.808 29.700 0.005 0.000 0.756 179 E HN 0.395 nan 8.360 nan 0.000 0.491 180 N N -1.028 117.709 118.700 0.062 0.000 2.280 180 N HA 0.077 4.817 4.740 -0.001 0.000 0.192 180 N C 0.807 176.349 175.510 0.054 0.000 1.109 180 N CA 0.860 53.944 53.050 0.057 0.000 0.855 180 N CB 1.486 40.014 38.487 0.069 0.000 0.974 180 N HN 0.319 nan 8.380 nan 0.000 0.482 181 G N 0.962 109.801 108.800 0.066 0.000 2.184 181 G HA2 -0.245 3.715 3.960 -0.001 0.000 0.206 181 G HA3 -0.245 3.715 3.960 -0.001 0.000 0.206 181 G C 0.047 174.972 174.900 0.041 0.000 0.995 181 G CA -0.257 44.871 45.100 0.046 0.000 0.651 181 G HN 0.376 nan 8.290 nan 0.000 0.511 182 Q N 2.060 121.910 119.800 0.083 0.000 2.296 182 Q HA 0.625 4.965 4.340 -0.001 0.000 0.262 182 Q C 0.539 176.574 176.000 0.058 0.000 0.981 182 Q CA 0.222 56.028 55.803 0.005 0.000 0.905 182 Q CB 0.593 29.362 28.738 0.051 0.000 1.186 182 Q HN 0.306 nan 8.270 nan 0.000 0.399 183 S N 3.850 119.484 115.700 -0.110 0.000 2.560 183 S HA 0.344 4.813 4.470 -0.001 0.000 0.284 183 S C -0.653 173.875 174.600 -0.120 0.000 1.327 183 S CA 0.005 58.175 58.200 -0.050 0.000 1.055 183 S CB 0.129 63.257 63.200 -0.120 0.000 0.868 183 S HN 0.500 nan 8.310 nan 0.000 0.506 184 F N 1.477 121.436 119.950 0.015 0.000 2.563 184 F HA 0.381 4.907 4.527 -0.002 0.000 0.316 184 F C 0.252 176.086 175.800 0.056 0.000 1.076 184 F CA -1.069 56.980 58.000 0.081 0.000 0.921 184 F CB 1.499 40.563 39.000 0.108 0.000 1.209 184 F HN 0.399 nan 8.300 nan 0.000 0.462 185 N N 3.349 122.186 118.700 0.229 0.000 2.420 185 N HA 0.420 5.160 4.740 -0.001 0.000 0.249 185 N C -1.211 174.394 175.510 0.158 0.000 1.033 185 N CA -0.050 53.084 53.050 0.140 0.000 0.944 185 N CB 0.238 38.775 38.487 0.082 0.000 1.113 185 N HN 0.485 nan 8.380 nan 0.000 0.502 186 I N 1.870 122.514 120.570 0.124 0.000 2.412 186 I HA 0.243 4.412 4.170 -0.001 0.000 0.296 186 I C 0.828 176.991 176.117 0.077 0.000 0.987 186 I CA -1.067 60.298 61.300 0.109 0.000 1.180 186 I CB 1.248 39.303 38.000 0.093 0.000 1.340 186 I HN 0.478 nan 8.210 nan 0.000 0.455 187 N N 4.016 122.764 118.700 0.080 0.000 2.412 187 N HA -0.031 4.708 4.740 -0.001 0.000 0.258 187 N C 0.796 176.337 175.510 0.053 0.000 1.236 187 N CA 0.393 53.484 53.050 0.068 0.000 0.882 187 N CB 1.414 39.945 38.487 0.073 0.000 1.066 187 N HN 0.862 nan 8.380 nan 0.000 0.465 188 A N 4.101 126.947 122.820 0.043 0.000 1.968 188 A HA -0.126 4.194 4.320 -0.001 0.000 0.217 188 A C 1.611 179.217 177.584 0.038 0.000 1.169 188 A CA 1.118 53.172 52.037 0.029 0.000 0.638 188 A CB -0.097 18.918 19.000 0.025 0.000 0.812 188 A HN 0.773 nan 8.150 nan 0.000 0.446 189 D N -0.261 120.165 120.400 0.042 0.000 2.104 189 D HA -0.152 4.487 4.640 -0.001 0.000 0.194 189 D C 2.341 178.665 176.300 0.039 0.000 0.994 189 D CA 2.288 56.313 54.000 0.041 0.000 0.830 189 D CB -0.696 40.128 40.800 0.039 0.000 0.959 189 D HN 0.580 nan 8.370 nan 0.000 0.452 190 T N -0.874 113.707 114.554 0.044 0.000 2.867 190 T HA -0.088 4.262 4.350 -0.001 0.000 0.268 190 T C 2.160 176.879 174.700 0.032 0.000 1.057 190 T CA 1.124 63.248 62.100 0.041 0.000 1.136 190 T CB -0.548 68.354 68.868 0.056 0.000 0.874 190 T HN -0.046 nan 8.240 nan 0.000 0.466 191 V N 2.235 122.167 119.914 0.031 0.000 2.295 191 V HA -0.058 4.062 4.120 -0.001 0.000 0.246 191 V C 3.317 179.423 176.094 0.020 0.000 1.049 191 V CA 1.744 64.057 62.300 0.021 0.000 1.024 191 V CB -1.531 30.301 31.823 0.014 0.000 0.648 191 V HN 0.712 nan 8.190 nan 0.000 0.447 192 A N 0.485 123.322 122.820 0.029 0.000 1.908 192 A HA -0.143 4.177 4.320 -0.001 0.000 0.218 192 A C 2.419 180.019 177.584 0.027 0.000 1.181 192 A CA 2.091 54.148 52.037 0.034 0.000 0.627 192 A CB -1.265 17.763 19.000 0.048 0.000 0.818 192 A HN 0.545 nan 8.150 nan 0.000 0.445 193 G N -0.589 108.226 108.800 0.024 0.000 2.418 193 G HA2 -0.178 3.781 3.960 -0.001 0.000 0.217 193 G HA3 -0.178 3.781 3.960 -0.001 0.000 0.217 193 G C 1.380 176.286 174.900 0.011 0.000 1.158 193 G CA 1.046 46.156 45.100 0.018 0.000 0.771 193 G HN 0.484 nan 8.290 nan 0.000 0.545 194 E N 0.579 120.785 120.200 0.009 0.000 2.107 194 E HA -0.014 4.336 4.350 -0.001 0.000 0.191 194 E C 2.684 179.282 176.600 -0.003 0.000 0.982 194 E CA 0.175 56.576 56.400 0.001 0.000 0.809 194 E CB -0.220 29.479 29.700 -0.002 0.000 0.756 194 E HN 0.354 nan 8.360 nan 0.000 0.459 195 I N 1.336 121.906 120.570 0.000 0.000 2.226 195 I HA -0.218 3.952 4.170 -0.001 0.000 0.245 195 I C 2.380 178.497 176.117 0.001 0.000 1.100 195 I CA 1.118 62.415 61.300 -0.004 0.000 1.374 195 I CB -1.375 36.626 38.000 0.002 0.000 1.057 195 I HN -0.043 nan 8.210 nan 0.000 0.413 196 A N 1.148 123.973 122.820 0.008 0.000 1.883 196 A HA -0.192 4.127 4.320 -0.001 0.000 0.217 196 A C 2.604 180.192 177.584 0.006 0.000 1.186 196 A CA 2.394 54.437 52.037 0.010 0.000 0.624 196 A CB -0.889 18.120 19.000 0.014 0.000 0.822 196 A HN 0.435 nan 8.150 nan 0.000 0.444 197 A N -0.309 122.513 122.820 0.003 0.000 1.902 197 A HA 0.142 4.461 4.320 -0.001 0.000 0.217 197 A C 2.524 180.106 177.584 -0.003 0.000 1.181 197 A CA 2.241 54.278 52.037 0.000 0.000 0.623 197 A CB -1.059 17.940 19.000 -0.002 0.000 0.818 197 A HN 1.128 nan 8.150 nan 0.000 0.443 198 A N -0.356 122.460 122.820 -0.007 0.000 1.902 198 A HA -0.021 4.299 4.320 -0.001 0.000 0.217 198 A C 2.003 179.582 177.584 -0.009 0.000 1.181 198 A CA 1.480 53.509 52.037 -0.012 0.000 0.623 198 A CB -0.549 18.439 19.000 -0.021 0.000 0.818 198 A HN 0.471 nan 8.150 nan 0.000 0.443 199 L N -0.518 120.702 121.223 -0.005 0.000 2.599 199 L HA 0.014 4.354 4.340 -0.001 0.000 0.230 199 L C 0.939 177.813 176.870 0.007 0.000 1.141 199 L CA 0.435 55.275 54.840 -0.000 0.000 0.877 199 L CB -0.663 41.398 42.059 0.003 0.000 1.009 199 L HN 0.666 nan 8.230 nan 0.000 0.447 200 N N 0.931 119.635 118.700 0.007 0.000 2.727 200 N HA -0.186 4.554 4.740 -0.001 0.000 0.249 200 N C 0.277 175.797 175.510 0.018 0.000 1.048 200 N CA 0.104 53.160 53.050 0.011 0.000 0.714 200 N CB -0.130 38.364 38.487 0.012 0.000 0.959 200 N HN 0.376 nan 8.380 nan 0.000 0.544 201 A N 0.560 123.389 122.820 0.016 0.000 2.483 201 A HA 0.064 4.383 4.320 -0.001 0.000 0.238 201 A C 1.226 178.824 177.584 0.023 0.000 1.070 201 A CA 0.560 52.608 52.037 0.018 0.000 0.770 201 A CB 0.480 19.488 19.000 0.014 0.000 1.008 201 A HN 0.632 nan 8.150 nan 0.000 0.497 202 E N 0.872 121.088 120.200 0.026 0.000 2.072 202 E HA -0.073 4.277 4.350 -0.001 0.000 0.191 202 E C 0.074 176.682 176.600 0.013 0.000 0.985 202 E CA 1.719 58.141 56.400 0.036 0.000 0.801 202 E CB 0.009 29.743 29.700 0.056 0.000 0.750 202 E HN 0.621 nan 8.360 nan 0.000 0.452 203 K N -0.442 119.949 120.400 -0.015 0.000 2.502 203 K HA 0.392 4.711 4.320 -0.001 0.000 0.257 203 K C -1.638 174.977 176.600 0.024 0.000 0.938 203 K CA -1.097 55.198 56.287 0.013 0.000 0.819 203 K CB 2.211 34.688 32.500 -0.038 0.000 1.333 203 K HN 0.006 nan 8.250 nan 0.000 0.434 204 L N 3.428 124.684 121.223 0.055 0.000 2.313 204 L HA 0.562 4.901 4.340 -0.001 0.000 0.283 204 L C -1.414 175.510 176.870 0.089 0.000 1.013 204 L CA -0.249 54.621 54.840 0.051 0.000 0.816 204 L CB 0.945 43.024 42.059 0.034 0.000 1.236 204 L HN 0.577 nan 8.230 nan 0.000 0.419 205 I N 6.295 126.906 120.570 0.069 0.000 2.418 205 I HA 0.339 4.509 4.170 -0.001 0.000 0.287 205 I C -0.860 175.299 176.117 0.069 0.000 1.008 205 I CA -0.538 60.808 61.300 0.077 0.000 1.104 205 I CB 1.665 39.673 38.000 0.015 0.000 1.264 205 I HN 0.478 nan 8.210 nan 0.000 0.438 206 L N 7.136 128.403 121.223 0.073 0.000 2.255 206 L HA 0.460 4.800 4.340 -0.001 0.000 0.289 206 L C -0.365 176.540 176.870 0.057 0.000 1.046 206 L CA -0.595 54.282 54.840 0.062 0.000 0.816 206 L CB 0.812 42.900 42.059 0.049 0.000 1.197 206 L HN 0.426 nan 8.230 nan 0.000 0.427 207 L N 3.621 124.883 121.223 0.064 0.000 2.361 207 L HA 0.321 4.661 4.340 -0.001 0.000 0.278 207 L C 0.449 177.336 176.870 0.028 0.000 1.113 207 L CA 0.415 55.288 54.840 0.055 0.000 0.849 207 L CB 0.965 43.078 42.059 0.089 0.000 1.155 207 L HN 0.595 nan 8.230 nan 0.000 0.452 208 T N 0.570 115.136 114.554 0.020 0.000 2.901 208 T HA 0.240 4.589 4.350 -0.001 0.000 0.293 208 T C -0.206 174.494 174.700 0.000 0.000 1.084 208 T CA -0.576 61.529 62.100 0.008 0.000 1.008 208 T CB 1.525 70.402 68.868 0.015 0.000 1.170 208 T HN 0.445 nan 8.240 nan 0.000 0.509 209 D N 1.968 122.363 120.400 -0.009 0.000 2.538 209 D HA 0.205 4.844 4.640 -0.001 0.000 0.234 209 D C 0.528 176.823 176.300 -0.008 0.000 1.191 209 D CA 0.187 54.180 54.000 -0.012 0.000 0.828 209 D CB 0.050 40.836 40.800 -0.022 0.000 0.981 209 D HN 0.603 nan 8.370 nan 0.000 0.490 210 T N -3.718 110.835 114.554 -0.002 0.000 2.883 210 T HA 0.344 4.693 4.350 -0.001 0.000 0.296 210 T C 0.965 175.669 174.700 0.007 0.000 1.117 210 T CA -0.869 61.231 62.100 0.000 0.000 1.006 210 T CB 1.994 70.862 68.868 0.000 0.000 1.191 210 T HN -0.198 nan 8.240 nan 0.000 0.508 211 R N 0.607 121.111 120.500 0.007 0.000 2.316 211 R HA 0.343 4.682 4.340 -0.001 0.000 0.202 211 R C 1.445 177.755 176.300 0.017 0.000 1.029 211 R CA 0.800 56.907 56.100 0.012 0.000 1.018 211 R CB -0.805 29.501 30.300 0.010 0.000 0.888 211 R HN 1.095 nan 8.270 nan 0.000 0.471 212 G N 0.967 109.777 108.800 0.017 0.000 2.341 212 G HA2 -0.158 3.801 3.960 -0.001 0.000 0.196 212 G HA3 -0.158 3.801 3.960 -0.001 0.000 0.196 212 G C -0.923 173.985 174.900 0.014 0.000 1.231 212 G CA -0.859 44.254 45.100 0.020 0.000 1.155 212 G HN 0.080 nan 8.290 nan 0.000 0.529 213 I N 1.711 122.289 120.570 0.013 0.000 2.321 213 I HA 0.451 4.620 4.170 -0.001 0.000 0.291 213 I C 0.368 176.490 176.117 0.008 0.000 0.998 213 I CA -0.498 60.807 61.300 0.008 0.000 1.227 213 I CB 1.165 39.169 38.000 0.006 0.000 1.368 213 I HN 0.346 nan 8.210 nan 0.000 0.466 214 L N 5.855 127.082 121.223 0.006 0.000 2.357 214 L HA 0.327 4.667 4.340 -0.001 0.000 0.273 214 L C 1.287 178.160 176.870 0.004 0.000 1.080 214 L CA -0.286 54.558 54.840 0.006 0.000 0.803 214 L CB 1.397 43.458 42.059 0.004 0.000 1.174 214 L HN 0.623 nan 8.230 nan 0.000 0.443 215 E N 0.376 120.579 120.200 0.005 0.000 2.158 215 E HA -0.121 4.228 4.350 -0.001 0.000 0.191 215 E C -0.130 176.471 176.600 0.003 0.000 0.982 215 E CA 0.740 57.142 56.400 0.004 0.000 0.823 215 E CB 0.476 30.178 29.700 0.005 0.000 0.766 215 E HN 0.498 nan 8.360 nan 0.000 0.468 216 D N -1.332 119.070 120.400 0.003 0.000 2.575 216 D HA 0.134 4.773 4.640 -0.001 0.000 0.250 216 D C -2.241 174.060 176.300 0.001 0.000 1.279 216 D CA -2.210 51.791 54.000 0.002 0.000 0.925 216 D CB 1.725 42.526 40.800 0.002 0.000 1.261 216 D HN -0.204 nan 8.370 nan 0.000 0.567 217 P HA -0.085 nan 4.420 nan 0.000 0.218 217 P C 0.788 178.087 177.300 -0.002 0.000 1.148 217 P CA 1.159 64.258 63.100 -0.001 0.000 0.822 217 P CB 0.368 32.066 31.700 -0.003 0.000 0.784 218 K N -0.845 119.554 120.400 -0.001 0.000 2.365 218 K HA 0.007 4.327 4.320 -0.001 0.000 0.199 218 K C 0.748 177.348 176.600 -0.000 0.000 1.045 218 K CA 0.606 56.892 56.287 -0.002 0.000 0.962 218 K CB -0.016 32.483 32.500 -0.002 0.000 0.759 218 K HN 0.148 nan 8.250 nan 0.000 0.469 219 R N 1.654 122.155 120.500 0.001 0.000 2.335 219 R HA 0.123 4.463 4.340 -0.001 0.000 0.302 219 R C -2.090 174.212 176.300 0.002 0.000 1.147 219 R CA -1.520 54.581 56.100 0.002 0.000 1.111 219 R CB 0.976 31.278 30.300 0.002 0.000 1.122 219 R HN -0.030 nan 8.270 nan 0.000 0.557 220 P HA -0.125 nan 4.420 nan 0.000 0.226 220 P C -0.064 177.239 177.300 0.005 0.000 1.153 220 P CA 0.981 64.083 63.100 0.003 0.000 0.777 220 P CB 0.459 32.160 31.700 0.002 0.000 0.794 221 E N 0.320 120.524 120.200 0.005 0.000 2.502 221 E HA -0.026 4.323 4.350 -0.001 0.000 0.194 221 E C 1.382 177.987 176.600 0.008 0.000 1.062 221 E CA 0.377 56.782 56.400 0.007 0.000 0.867 221 E CB -0.961 28.743 29.700 0.007 0.000 0.888 221 E HN 0.263 nan 8.360 nan 0.000 0.510 222 S N 0.619 116.324 115.700 0.007 0.000 2.763 222 S HA 0.131 4.600 4.470 -0.001 0.000 0.237 222 S C 0.487 175.093 174.600 0.009 0.000 0.966 222 S CA -0.749 57.455 58.200 0.008 0.000 1.017 222 S CB -0.661 62.542 63.200 0.006 0.000 0.780 222 S HN 0.288 nan 8.310 nan 0.000 0.476 223 L N 2.160 123.390 121.223 0.011 0.000 2.540 223 L HA 0.327 4.666 4.340 -0.001 0.000 0.276 223 L C -0.318 176.561 176.870 0.015 0.000 1.212 223 L CA 0.278 55.126 54.840 0.014 0.000 0.893 223 L CB -0.044 42.025 42.059 0.017 0.000 1.138 223 L HN 0.349 nan 8.230 nan 0.000 0.491 224 I N 8.313 128.892 120.570 0.015 0.000 2.312 224 I HA 0.198 4.368 4.170 -0.001 0.000 0.291 224 I C -1.433 174.696 176.117 0.020 0.000 1.031 224 I CA -1.515 59.794 61.300 0.015 0.000 1.293 224 I CB 0.928 38.934 38.000 0.010 0.000 1.403 224 I HN 0.625 nan 8.210 nan 0.000 0.484 225 P HA -0.060 nan 4.420 nan 0.000 0.216 225 P C 0.150 177.470 177.300 0.032 0.000 1.153 225 P CA 0.920 64.042 63.100 0.036 0.000 0.844 225 P CB 0.263 31.987 31.700 0.040 0.000 0.787 226 R N -0.421 120.091 120.500 0.020 0.000 2.628 226 R HA 0.619 4.959 4.340 -0.001 0.000 0.288 226 R C -1.600 174.699 176.300 -0.002 0.000 0.980 226 R CA -0.630 55.475 56.100 0.007 0.000 0.891 226 R CB 0.972 31.282 30.300 0.016 0.000 1.188 226 R HN -0.035 nan 8.270 nan 0.000 0.450 227 L N 2.937 124.151 121.223 -0.015 0.000 2.376 227 L HA 0.519 4.859 4.340 -0.001 0.000 0.258 227 L C -0.648 176.210 176.870 -0.020 0.000 1.013 227 L CA -1.143 53.688 54.840 -0.014 0.000 0.822 227 L CB 2.350 44.400 42.059 -0.015 0.000 1.388 227 L HN 0.805 nan 8.230 nan 0.000 0.413 228 N N 0.560 119.252 118.700 -0.014 0.000 2.671 228 N HA 0.461 5.201 4.740 -0.001 0.000 0.303 228 N C 0.594 176.096 175.510 -0.014 0.000 1.277 228 N CA -0.716 52.325 53.050 -0.015 0.000 0.933 228 N CB 0.647 39.128 38.487 -0.010 0.000 1.190 228 N HN 0.520 nan 8.380 nan 0.000 0.600 229 I N -0.345 120.218 120.570 -0.012 0.000 2.076 229 I HA -0.139 4.031 4.170 -0.001 0.000 0.237 229 I C -0.707 175.406 176.117 -0.007 0.000 1.059 229 I CA 1.342 62.636 61.300 -0.010 0.000 1.317 229 I CB -1.254 36.740 38.000 -0.009 0.000 1.037 229 I HN 0.504 nan 8.210 nan 0.000 0.398 230 P HA -0.212 nan 4.420 nan 0.000 0.216 230 P C 1.471 178.770 177.300 -0.003 0.000 1.153 230 P CA 1.692 64.790 63.100 -0.003 0.000 0.858 230 P CB -0.141 31.557 31.700 -0.003 0.000 0.789 231 Q N -0.240 119.558 119.800 -0.004 0.000 2.061 231 Q HA -0.117 4.223 4.340 -0.001 0.000 0.204 231 Q C 2.491 178.489 176.000 -0.003 0.000 0.984 231 Q CA 1.936 57.738 55.803 -0.003 0.000 0.846 231 Q CB -0.557 28.179 28.738 -0.003 0.000 0.902 231 Q HN 0.245 nan 8.270 nan 0.000 0.421 232 S N 0.389 116.086 115.700 -0.005 0.000 2.359 232 S HA -0.138 4.332 4.470 -0.001 0.000 0.224 232 S C 1.776 176.375 174.600 -0.002 0.000 1.035 232 S CA 0.916 59.113 58.200 -0.005 0.000 1.018 232 S CB -0.163 63.032 63.200 -0.008 0.000 0.876 232 S HN 0.286 nan 8.310 nan 0.000 0.448 233 R N 1.143 121.642 120.500 -0.002 0.000 2.091 233 R HA -0.037 4.303 4.340 -0.001 0.000 0.238 233 R C 2.169 178.469 176.300 0.000 0.000 1.136 233 R CA 0.971 57.070 56.100 -0.001 0.000 0.959 233 R CB -0.633 29.666 30.300 -0.001 0.000 0.856 233 R HN 0.402 nan 8.270 nan 0.000 0.437 234 E N 0.921 121.121 120.200 -0.000 0.000 2.110 234 E HA -0.107 4.243 4.350 -0.001 0.000 0.193 234 E C 2.190 178.791 176.600 0.001 0.000 0.988 234 E CA 0.792 57.192 56.400 0.000 0.000 0.804 234 E CB -0.127 29.573 29.700 0.000 0.000 0.745 234 E HN 0.315 nan 8.360 nan 0.000 0.458 235 L N 0.229 121.452 121.223 0.000 0.000 2.083 235 L HA -0.161 4.178 4.340 -0.001 0.000 0.209 235 L C 2.544 179.415 176.870 0.001 0.000 1.083 235 L CA 0.786 55.626 54.840 0.001 0.000 0.752 235 L CB -0.396 41.663 42.059 0.000 0.000 0.899 235 L HN 0.116 nan 8.230 nan 0.000 0.433 236 I N 0.133 120.704 120.570 0.001 0.000 2.179 236 I HA -0.293 3.876 4.170 -0.001 0.000 0.242 236 I C 2.764 178.882 176.117 0.002 0.000 1.088 236 I CA 1.337 62.638 61.300 0.002 0.000 1.357 236 I CB -0.445 37.557 38.000 0.003 0.000 1.051 236 I HN 0.196 nan 8.210 nan 0.000 0.409 237 A N -0.287 122.535 122.820 0.002 0.000 2.070 237 A HA -0.205 4.114 4.320 -0.001 0.000 0.220 237 A C 2.126 179.711 177.584 0.002 0.000 1.159 237 A CA 1.357 53.396 52.037 0.002 0.000 0.656 237 A CB -0.431 18.570 19.000 0.002 0.000 0.800 237 A HN 0.524 nan 8.150 nan 0.000 0.453 238 Q N -1.911 117.889 119.800 0.001 0.000 2.360 238 Q HA 0.267 4.606 4.340 -0.001 0.000 0.202 238 Q C 1.174 177.174 176.000 0.001 0.000 0.915 238 Q CA 0.324 56.127 55.803 0.001 0.000 0.943 238 Q CB 0.259 28.997 28.738 0.001 0.000 1.064 238 Q HN 0.819 nan 8.270 nan 0.000 0.511 239 G N 1.032 109.833 108.800 0.001 0.000 2.189 239 G HA2 -0.323 3.636 3.960 -0.001 0.000 0.267 239 G HA3 -0.323 3.636 3.960 -0.001 0.000 0.267 239 G C 0.770 175.670 174.900 -0.000 0.000 0.975 239 G CA 0.559 45.659 45.100 0.000 0.000 0.644 239 G HN 0.413 nan 8.290 nan 0.000 0.537 240 I N -0.083 120.487 120.570 0.000 0.000 2.286 240 I HA -0.042 4.127 4.170 -0.001 0.000 0.248 240 I C 1.289 177.406 176.117 -0.000 0.000 1.115 240 I CA 1.020 62.320 61.300 0.000 0.000 1.392 240 I CB -0.068 37.933 38.000 0.001 0.000 1.065 240 I HN 0.105 nan 8.210 nan 0.000 0.418 241 V N 1.370 121.284 119.914 0.000 0.000 2.383 241 V HA 0.581 4.701 4.120 -0.001 0.000 0.275 241 V C 0.434 176.528 176.094 -0.000 0.000 1.036 241 V CA -0.188 62.112 62.300 0.000 0.000 0.889 241 V CB 0.755 32.579 31.823 0.001 0.000 0.985 241 V HN 0.323 nan 8.190 nan 0.000 0.459 242 G N 2.370 111.169 108.800 -0.002 0.000 2.766 242 G HA2 0.697 4.657 3.960 -0.001 0.000 0.288 242 G HA3 0.697 4.657 3.960 -0.001 0.000 0.288 242 G C 0.277 175.174 174.900 -0.006 0.000 1.408 242 G CA 0.205 45.303 45.100 -0.003 0.000 0.852 242 G HN 1.234 nan 8.290 nan 0.000 0.487 243 G N -0.263 108.532 108.800 -0.008 0.000 2.651 243 G HA2 0.050 4.010 3.960 -0.001 0.000 0.315 243 G HA3 0.050 4.010 3.960 -0.001 0.000 0.315 243 G C 1.424 176.317 174.900 -0.011 0.000 1.258 243 G CA 1.128 46.219 45.100 -0.013 0.000 1.002 243 G HN 1.999 nan 8.290 nan 0.000 0.551 244 G N -0.953 107.837 108.800 -0.017 0.000 2.920 244 G HA2 0.312 4.271 3.960 -0.001 0.000 0.208 244 G HA3 0.312 4.271 3.960 -0.001 0.000 0.208 244 G C 1.450 176.346 174.900 -0.006 0.000 1.159 244 G CA 1.548 46.639 45.100 -0.015 0.000 0.784 244 G HN 0.595 nan 8.290 nan 0.000 0.535 245 M N 0.314 119.912 119.600 -0.004 0.000 2.334 245 M HA 0.316 4.795 4.480 -0.001 0.000 0.266 245 M C 2.152 178.455 176.300 0.005 0.000 1.082 245 M CA 0.750 56.050 55.300 0.000 0.000 1.141 245 M CB -0.276 32.324 32.600 -0.001 0.000 1.380 245 M HN 0.185 nan 8.290 nan 0.000 0.440 246 I N 1.345 121.919 120.570 0.006 0.000 2.091 246 I HA -0.277 3.892 4.170 -0.001 0.000 0.239 246 I C -0.565 175.561 176.117 0.016 0.000 1.061 246 I CA 1.729 63.035 61.300 0.010 0.000 1.317 246 I CB -2.109 35.898 38.000 0.012 0.000 1.031 246 I HN 0.220 nan 8.210 nan 0.000 0.401 247 P HA -0.176 nan 4.420 nan 0.000 0.218 247 P C 1.323 178.639 177.300 0.027 0.000 1.148 247 P CA 1.670 64.788 63.100 0.031 0.000 0.822 247 P CB -0.082 31.640 31.700 0.038 0.000 0.784 248 K N -0.345 120.066 120.400 0.020 0.000 2.025 248 K HA -0.059 4.261 4.320 -0.001 0.000 0.207 248 K C 2.163 178.771 176.600 0.014 0.000 1.049 248 K CA 1.167 57.465 56.287 0.018 0.000 0.933 248 K CB -0.779 31.729 32.500 0.015 0.000 0.714 248 K HN -0.047 nan 8.250 nan 0.000 0.438 249 V N 2.021 121.941 119.914 0.010 0.000 2.295 249 V HA -0.262 3.858 4.120 -0.001 0.000 0.246 249 V C 1.634 177.732 176.094 0.006 0.000 1.049 249 V CA 1.909 64.212 62.300 0.005 0.000 1.024 249 V CB -0.460 31.365 31.823 0.003 0.000 0.648 249 V HN 0.298 nan 8.190 nan 0.000 0.447 250 D N -0.502 119.905 120.400 0.011 0.000 2.133 250 D HA -0.216 4.423 4.640 -0.001 0.000 0.195 250 D C 2.208 178.516 176.300 0.013 0.000 0.997 250 D CA 1.849 55.857 54.000 0.013 0.000 0.840 250 D CB -0.613 40.200 40.800 0.020 0.000 0.947 250 D HN 0.571 nan 8.370 nan 0.000 0.452 251 C N 0.229 119.540 119.300 0.018 0.000 2.429 251 C HA -0.150 4.309 4.460 -0.001 0.000 0.277 251 C C 3.059 178.056 174.990 0.011 0.000 1.262 251 C CA 0.685 59.714 59.018 0.019 0.000 1.733 251 C CB -1.173 26.583 27.740 0.026 0.000 2.010 251 C HN 0.413 nan 8.230 nan 0.000 0.483 252 C N 0.783 120.087 119.300 0.007 0.000 2.436 252 C HA -0.066 4.394 4.460 -0.001 0.000 0.277 252 C C 2.513 177.499 174.990 -0.008 0.000 1.241 252 C CA 1.511 60.527 59.018 -0.003 0.000 1.721 252 C CB -1.435 26.298 27.740 -0.011 0.000 2.043 252 C HN 0.652 nan 8.230 nan 0.000 0.472 253 I N 0.202 120.769 120.570 -0.006 0.000 2.163 253 I HA -0.230 3.940 4.170 -0.001 0.000 0.243 253 I C 2.932 179.046 176.117 -0.005 0.000 1.085 253 I CA 1.480 62.776 61.300 -0.007 0.000 1.347 253 I CB -0.587 37.410 38.000 -0.005 0.000 1.044 253 I HN 0.319 nan 8.210 nan 0.000 0.408 254 R N 0.129 120.628 120.500 -0.002 0.000 2.096 254 R HA -0.173 4.166 4.340 -0.001 0.000 0.235 254 R C 2.478 178.777 176.300 -0.002 0.000 1.127 254 R CA 1.769 57.867 56.100 -0.002 0.000 0.968 254 R CB -0.201 30.100 30.300 0.001 0.000 0.861 254 R HN 0.238 nan 8.270 nan 0.000 0.440 255 S N 0.341 116.040 115.700 -0.001 0.000 2.371 255 S HA -0.005 4.464 4.470 -0.001 0.000 0.224 255 S C 1.996 176.594 174.600 -0.003 0.000 1.029 255 S CA 0.640 58.840 58.200 -0.000 0.000 0.978 255 S CB -0.036 63.165 63.200 0.003 0.000 0.833 255 S HN 0.272 nan 8.310 nan 0.000 0.466 256 L N 1.168 122.386 121.223 -0.007 0.000 2.046 256 L HA -0.063 4.276 4.340 -0.001 0.000 0.208 256 L C 2.828 179.694 176.870 -0.006 0.000 1.077 256 L CA 1.226 56.060 54.840 -0.009 0.000 0.747 256 L CB -0.617 41.432 42.059 -0.017 0.000 0.896 256 L HN 0.367 nan 8.230 nan 0.000 0.432 257 A N -0.663 122.153 122.820 -0.006 0.000 2.019 257 A HA -0.221 4.098 4.320 -0.001 0.000 0.219 257 A C 2.109 179.691 177.584 -0.004 0.000 1.164 257 A CA 1.355 53.389 52.037 -0.005 0.000 0.644 257 A CB -0.356 18.640 19.000 -0.006 0.000 0.805 257 A HN 0.517 nan 8.150 nan 0.000 0.449 258 Q N -1.905 117.893 119.800 -0.004 0.000 2.403 258 Q HA 0.273 4.613 4.340 -0.001 0.000 0.203 258 Q C 1.026 177.026 176.000 -0.001 0.000 0.932 258 Q CA 0.397 56.198 55.803 -0.003 0.000 0.945 258 Q CB 0.250 28.986 28.738 -0.004 0.000 1.045 258 Q HN 0.845 nan 8.270 nan 0.000 0.511 259 G N -0.049 108.751 108.800 0.001 0.000 2.192 259 G HA2 -0.200 3.760 3.960 -0.001 0.000 0.193 259 G HA3 -0.200 3.760 3.960 -0.001 0.000 0.193 259 G C 0.098 175.002 174.900 0.008 0.000 0.999 259 G CA -0.315 44.787 45.100 0.004 0.000 0.659 259 G HN 0.161 nan 8.290 nan 0.000 0.503 260 V N 0.984 120.901 119.914 0.006 0.000 2.599 260 V HA 0.220 4.339 4.120 -0.001 0.000 0.300 260 V C 1.932 178.031 176.094 0.008 0.000 1.034 260 V CA 0.968 63.273 62.300 0.009 0.000 1.115 260 V CB 1.202 33.029 31.823 0.005 0.000 0.934 260 V HN 0.419 nan 8.190 nan 0.000 0.485 261 R N 2.613 123.125 120.500 0.020 0.000 2.075 261 R HA 0.218 4.558 4.340 -0.001 0.000 0.232 261 R C 0.546 176.852 176.300 0.010 0.000 1.126 261 R CA 1.304 57.421 56.100 0.027 0.000 0.963 261 R CB 0.082 30.417 30.300 0.059 0.000 0.858 261 R HN 0.905 nan 8.270 nan 0.000 0.435 262 A N -1.209 121.609 122.820 -0.004 0.000 2.574 262 A HA 0.772 5.091 4.320 -0.001 0.000 0.297 262 A C -1.649 175.868 177.584 -0.112 0.000 1.062 262 A CA -0.481 51.509 52.037 -0.078 0.000 0.686 262 A CB 1.753 20.712 19.000 -0.068 0.000 1.285 262 A HN 0.190 nan 8.150 nan 0.000 0.403 263 A N 1.777 124.470 122.820 -0.211 0.000 2.342 263 A HA 0.808 5.128 4.320 -0.001 0.000 0.323 263 A C -0.890 176.514 177.584 -0.301 0.000 1.125 263 A CA -0.497 51.452 52.037 -0.147 0.000 0.785 263 A CB 0.836 19.795 19.000 -0.069 0.000 1.221 263 A HN 0.845 nan 8.150 nan 0.000 0.463 264 H N 2.048 121.111 119.070 -0.013 0.000 2.547 264 H HA 0.395 4.951 4.556 -0.001 0.000 0.342 264 H C -1.160 174.166 175.328 -0.003 0.000 1.048 264 H CA -0.284 55.758 56.048 -0.011 0.000 1.204 264 H CB 1.675 31.422 29.762 -0.025 0.000 1.493 264 H HN 0.518 nan 8.280 nan 0.000 0.511 265 I N 5.910 126.536 120.570 0.093 0.000 2.330 265 I HA 0.230 4.400 4.170 -0.001 0.000 0.286 265 I C 0.512 176.668 176.117 0.066 0.000 1.025 265 I CA -0.274 61.063 61.300 0.062 0.000 1.197 265 I CB 0.393 38.413 38.000 0.032 0.000 1.358 265 I HN 0.401 nan 8.210 nan 0.000 0.467 266 I N 1.733 122.339 120.570 0.060 0.000 3.067 266 I HA 0.577 4.746 4.170 -0.001 0.000 0.312 266 I C -0.586 175.549 176.117 0.031 0.000 1.073 266 I CA -0.803 60.525 61.300 0.046 0.000 1.016 266 I CB 2.169 40.191 38.000 0.037 0.000 1.227 266 I HN 0.203 nan 8.210 nan 0.000 0.456 267 D N 2.655 123.069 120.400 0.024 0.000 2.453 267 D HA 0.247 4.886 4.640 -0.001 0.000 0.223 267 D C 1.132 177.442 176.300 0.017 0.000 1.183 267 D CA 0.023 54.033 54.000 0.017 0.000 0.933 267 D CB 1.180 41.989 40.800 0.014 0.000 1.038 267 D HN 0.821 nan 8.370 nan 0.000 0.513 268 G N 3.095 111.907 108.800 0.019 0.000 2.625 268 G HA2 -0.206 3.754 3.960 -0.001 0.000 0.214 268 G HA3 -0.206 3.754 3.960 -0.001 0.000 0.214 268 G C 1.427 176.335 174.900 0.013 0.000 1.132 268 G CA 0.036 45.151 45.100 0.024 0.000 0.782 268 G HN 0.430 nan 8.290 nan 0.000 0.538 269 R N -0.355 120.148 120.500 0.006 0.000 2.307 269 R HA 0.165 4.505 4.340 -0.001 0.000 0.199 269 R C 0.874 177.176 176.300 0.002 0.000 1.000 269 R CA 0.106 56.207 56.100 0.001 0.000 1.023 269 R CB -0.110 30.189 30.300 -0.002 0.000 0.908 269 R HN 0.577 nan 8.270 nan 0.000 0.473 270 I N -0.497 120.077 120.570 0.006 0.000 2.404 270 I HA 0.437 4.607 4.170 -0.001 0.000 0.293 270 I C -2.725 173.394 176.117 0.004 0.000 0.992 270 I CA -3.082 58.223 61.300 0.008 0.000 1.149 270 I CB 1.852 39.861 38.000 0.015 0.000 1.315 270 I HN -0.291 nan 8.210 nan 0.000 0.446 271 P HA 0.046 nan 4.420 nan 0.000 0.265 271 P C -0.683 176.630 177.300 0.023 0.000 1.193 271 P CA 0.628 63.700 63.100 -0.046 0.000 0.765 271 P CB 0.048 31.750 31.700 0.002 0.000 0.823 272 H N 0.720 119.785 119.070 -0.009 0.000 2.936 272 H HA -0.219 4.337 4.556 -0.001 0.000 0.276 272 H C 1.467 176.782 175.328 -0.021 0.000 1.216 272 H CA 0.667 56.701 56.048 -0.024 0.000 1.132 272 H CB -1.726 28.008 29.762 -0.047 0.000 1.303 272 H HN 0.573 nan 8.280 nan 0.000 0.370 273 A N 0.854 123.706 122.820 0.053 0.000 1.940 273 A HA -0.234 4.086 4.320 -0.001 0.000 0.221 273 A C 2.624 180.217 177.584 0.015 0.000 1.190 273 A CA 2.011 54.066 52.037 0.030 0.000 0.647 273 A CB -0.609 18.404 19.000 0.022 0.000 0.821 273 A HN 0.424 nan 8.150 nan 0.000 0.457 274 L N -0.960 120.277 121.223 0.023 0.000 1.989 274 L HA -0.213 4.126 4.340 -0.001 0.000 0.211 274 L C 2.671 179.540 176.870 -0.001 0.000 1.071 274 L CA 1.498 56.337 54.840 -0.001 0.000 0.749 274 L CB -0.574 41.500 42.059 0.025 0.000 0.890 274 L HN 0.411 nan 8.230 nan 0.000 0.431 275 L N -1.028 120.236 121.223 0.069 0.000 2.083 275 L HA -0.235 4.105 4.340 -0.001 0.000 0.209 275 L C 2.572 179.482 176.870 0.067 0.000 1.083 275 L CA 0.585 55.503 54.840 0.129 0.000 0.752 275 L CB -0.450 41.623 42.059 0.022 0.000 0.899 275 L HN 0.272 nan 8.230 nan 0.000 0.433 276 L N 0.155 121.388 121.223 0.016 0.000 2.042 276 L HA -0.226 4.113 4.340 -0.001 0.000 0.210 276 L C 2.577 179.416 176.870 -0.051 0.000 1.076 276 L CA 1.746 56.577 54.840 -0.016 0.000 0.749 276 L CB -1.023 41.037 42.059 0.001 0.000 0.893 276 L HN 0.289 nan 8.230 nan 0.000 0.432 277 E N -0.133 120.016 120.200 -0.085 0.000 2.016 277 E HA -0.151 4.198 4.350 -0.001 0.000 0.190 277 E C 2.160 178.632 176.600 -0.214 0.000 0.985 277 E CA 1.183 57.491 56.400 -0.153 0.000 0.802 277 E CB -0.147 29.417 29.700 -0.226 0.000 0.762 277 E HN 0.274 nan 8.360 nan 0.000 0.448 278 I N -0.069 120.309 120.570 -0.320 0.000 2.226 278 I HA -0.199 3.971 4.170 -0.001 0.000 0.245 278 I C 1.553 177.386 176.117 -0.474 0.000 1.100 278 I CA 1.440 62.424 61.300 -0.527 0.000 1.374 278 I CB -0.917 36.523 38.000 -0.933 0.000 1.057 278 I HN 0.110 nan 8.210 nan 0.000 0.413 279 F N 0.067 119.955 119.950 -0.105 0.000 2.653 279 F HA 0.191 4.717 4.527 -0.001 0.000 0.304 279 F C 0.783 176.114 175.800 -0.783 0.000 1.092 279 F CA -0.049 57.700 58.000 -0.418 0.000 1.279 279 F CB 0.209 39.047 39.000 -0.270 0.000 1.044 279 F HN -0.135 nan 8.300 nan 0.000 0.564 280 T N -1.344 113.036 114.554 -0.290 0.000 2.887 280 T HA 0.234 4.584 4.350 -0.001 0.000 0.292 280 T C -0.272 174.407 174.700 -0.034 0.000 1.087 280 T CA -0.608 61.372 62.100 -0.200 0.000 1.009 280 T CB 2.011 70.820 68.868 -0.098 0.000 1.203 280 T HN -0.189 nan 8.240 nan 0.000 0.518 281 D N 0.748 121.165 120.400 0.028 0.000 2.463 281 D HA 0.371 5.011 4.640 -0.001 0.000 0.224 281 D C 0.501 176.829 176.300 0.046 0.000 1.174 281 D CA -0.175 53.872 54.000 0.077 0.000 0.829 281 D CB 0.182 41.049 40.800 0.112 0.000 0.993 281 D HN 0.615 nan 8.370 nan 0.000 0.497 282 A N 0.313 123.145 122.820 0.020 0.000 2.407 282 A HA 0.501 4.820 4.320 -0.001 0.000 0.248 282 A C 1.217 178.816 177.584 0.024 0.000 1.082 282 A CA -0.072 51.975 52.037 0.017 0.000 0.785 282 A CB 0.424 19.426 19.000 0.003 0.000 1.020 282 A HN 0.162 nan 8.150 nan 0.000 0.489 283 G N 1.769 110.584 108.800 0.025 0.000 3.343 283 G HA2 0.386 4.346 3.960 -0.001 0.000 0.264 283 G HA3 0.386 4.346 3.960 -0.001 0.000 0.264 283 G C 0.602 175.517 174.900 0.026 0.000 0.884 283 G CA 0.125 45.243 45.100 0.030 0.000 1.916 283 G HN 0.857 nan 8.290 nan 0.000 0.618 284 I N -0.953 119.632 120.570 0.024 0.000 3.684 284 I HA 0.372 4.541 4.170 -0.001 0.000 0.304 284 I C 0.578 176.713 176.117 0.031 0.000 1.278 284 I CA -0.023 61.290 61.300 0.022 0.000 1.272 284 I CB -0.907 37.101 38.000 0.013 0.000 1.029 284 I HN 0.230 nan 8.210 nan 0.000 0.458 285 G N 0.301 109.129 108.800 0.046 0.000 2.428 285 G HA2 0.408 4.368 3.960 -0.001 0.000 0.304 285 G HA3 0.408 4.368 3.960 -0.001 0.000 0.304 285 G C -1.510 173.431 174.900 0.069 0.000 1.303 285 G CA -0.415 44.720 45.100 0.058 0.000 0.825 285 G HN 0.077 nan 8.290 nan 0.000 0.484 286 T N 1.222 115.815 114.554 0.065 0.000 2.779 286 T HA 0.559 4.909 4.350 -0.001 0.000 0.280 286 T C 0.033 174.750 174.700 0.027 0.000 0.987 286 T CA -0.234 61.891 62.100 0.043 0.000 0.966 286 T CB 1.350 70.228 68.868 0.018 0.000 0.933 286 T HN 0.588 nan 8.240 nan 0.000 0.442 287 M N 4.993 124.588 119.600 -0.009 0.000 2.209 287 M HA 0.538 5.018 4.480 -0.001 0.000 0.355 287 M C -1.410 174.798 176.300 -0.153 0.000 1.171 287 M CA -0.518 54.662 55.300 -0.200 0.000 1.069 287 M CB 0.287 32.781 32.600 -0.177 0.000 1.622 287 M HN 0.550 nan 8.290 nan 0.000 0.459 288 I N 6.348 126.803 120.570 -0.191 0.000 2.378 288 I HA 0.480 4.649 4.170 -0.001 0.000 0.291 288 I C -0.384 175.664 176.117 -0.115 0.000 0.992 288 I CA -1.003 60.232 61.300 -0.109 0.000 1.154 288 I CB 1.601 39.557 38.000 -0.073 0.000 1.315 288 I HN 0.549 nan 8.210 nan 0.000 0.448 289 V N 1.621 121.493 119.914 -0.070 0.000 3.046 289 V HA 0.722 4.842 4.120 -0.001 0.000 0.316 289 V C 0.767 176.844 176.094 -0.029 0.000 1.104 289 V CA -0.546 61.723 62.300 -0.050 0.000 1.006 289 V CB 1.554 33.357 31.823 -0.032 0.000 1.058 289 V HN 0.826 nan 8.190 nan 0.000 0.440 290 G N 0.863 109.652 108.800 -0.018 0.000 3.088 290 G HA2 0.326 4.285 3.960 -0.001 0.000 0.212 290 G HA3 0.326 4.285 3.960 -0.001 0.000 0.212 290 G C 0.474 175.370 174.900 -0.006 0.000 1.173 290 G CA 0.578 45.672 45.100 -0.011 0.000 0.779 290 G HN 1.060 nan 8.290 nan 0.000 0.540 291 S N 0.000 115.697 115.700 -0.005 0.000 2.498 291 S HA 0.000 4.470 4.470 -0.001 0.000 0.327 291 S CA 0.000 58.199 58.200 -0.002 0.000 1.107 291 S CB 0.000 63.201 63.200 0.002 0.000 0.593 291 S HN 0.000 nan 8.310 nan 0.000 0.517