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_E 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 IVGSGY 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 -0.001 0.000 0.836 8 A CB 0.000 18.999 19.000 -0.001 0.000 0.831 9 G N -0.541 108.258 108.800 -0.002 0.000 2.767 9 G HA2 0.520 4.480 3.960 0.000 0.000 0.686 9 G HA3 0.520 4.480 3.960 0.000 0.000 0.686 9 G C 0.511 175.410 174.900 -0.003 0.000 1.213 9 G CA 0.792 45.890 45.100 -0.002 0.000 0.803 9 G HN 2.877 nan 8.290 nan 0.000 0.603 10 A N 0.092 122.910 122.820 -0.003 0.000 6.365 10 A HA 0.399 4.719 4.320 0.000 0.000 0.240 10 A C 1.351 178.932 177.584 -0.005 0.000 2.238 10 A CA 1.533 53.568 52.037 -0.004 0.000 0.699 10 A CB -1.384 17.614 19.000 -0.004 0.000 0.959 10 A HN 2.890 nan 8.150 nan 0.000 0.362 11 A N -0.076 122.740 122.820 -0.006 0.000 2.404 11 A HA 0.500 4.820 4.320 0.000 0.000 0.273 11 A C -0.057 177.522 177.584 -0.008 0.000 1.144 11 A CA 0.520 52.552 52.037 -0.008 0.000 0.806 11 A CB -0.269 18.725 19.000 -0.010 0.000 1.080 11 A HN 0.694 nan 8.150 nan 0.000 0.509 12 D N 2.183 122.578 120.400 -0.008 0.000 3.134 12 D HA 0.072 4.713 4.640 0.000 0.000 0.248 12 D C 1.453 177.747 176.300 -0.011 0.000 1.273 12 D CA 0.019 54.015 54.000 -0.007 0.000 0.904 12 D CB 0.091 40.888 40.800 -0.005 0.000 1.089 12 D HN 0.744 nan 8.370 nan 0.000 0.478 13 R N 0.100 120.592 120.500 -0.013 0.000 2.316 13 R HA -0.122 4.218 4.340 0.000 0.000 0.232 13 R C 1.109 177.400 176.300 -0.014 0.000 1.137 13 R CA 0.873 56.962 56.100 -0.018 0.000 1.012 13 R CB -0.073 30.216 30.300 -0.018 0.000 0.859 13 R HN 0.095 nan 8.270 nan 0.000 0.474 14 V N 1.096 121.005 119.914 -0.008 0.000 2.302 14 V HA -0.194 3.926 4.120 0.000 0.000 0.243 14 V C 2.646 178.740 176.094 -0.000 0.000 1.036 14 V CA 2.059 64.357 62.300 -0.003 0.000 1.020 14 V CB -0.526 31.296 31.823 -0.002 0.000 0.657 14 V HN 0.494 nan 8.190 nan 0.000 0.453 15 R N 0.084 120.584 120.500 0.000 0.000 2.083 15 R HA -0.197 4.143 4.340 0.000 0.000 0.237 15 R C 2.183 178.487 176.300 0.007 0.000 1.137 15 R CA 2.400 58.503 56.100 0.005 0.000 0.951 15 R CB -0.584 29.719 30.300 0.004 0.000 0.851 15 R HN 0.405 nan 8.270 nan 0.000 0.434 16 I N 1.118 121.685 120.570 -0.004 0.000 2.208 16 I HA -0.269 3.901 4.170 0.000 0.000 0.245 16 I C 2.311 178.423 176.117 -0.009 0.000 1.097 16 I CA 0.897 62.190 61.300 -0.011 0.000 1.363 16 I CB -0.348 37.632 38.000 -0.033 0.000 1.051 16 I HN 0.228 nan 8.210 nan 0.000 0.413 17 L N -0.376 120.841 121.223 -0.009 0.000 2.046 17 L HA -0.186 4.154 4.340 0.000 0.000 0.208 17 L C 2.665 179.546 176.870 0.019 0.000 1.077 17 L CA 1.862 56.700 54.840 -0.003 0.000 0.747 17 L CB -0.915 41.143 42.059 -0.001 0.000 0.896 17 L HN 0.262 nan 8.230 nan 0.000 0.432 18 S N -1.060 114.653 115.700 0.021 0.000 2.399 18 S HA -0.186 4.284 4.470 0.000 0.000 0.231 18 S C 1.838 176.469 174.600 0.052 0.000 1.022 18 S CA 1.267 59.485 58.200 0.030 0.000 0.983 18 S CB -0.198 63.015 63.200 0.021 0.000 0.803 18 S HN 0.557 nan 8.310 nan 0.000 0.480 19 E N 0.255 120.490 120.200 0.058 0.000 2.347 19 E HA 0.046 4.396 4.350 0.000 0.000 0.196 19 E C 1.923 178.629 176.600 0.176 0.000 1.008 19 E CA 0.646 57.105 56.400 0.097 0.000 0.852 19 E CB -0.130 29.620 29.700 0.083 0.000 0.783 19 E HN 0.618 nan 8.360 nan 0.000 0.505 20 A N 0.869 123.777 122.820 0.146 0.000 2.206 20 A HA -0.028 4.292 4.320 0.000 0.000 0.211 20 A C 1.946 179.713 177.584 0.305 0.000 1.158 20 A CA 0.133 52.311 52.037 0.234 0.000 0.761 20 A CB -0.284 18.744 19.000 0.045 0.000 0.801 20 A HN 0.227 nan 8.150 nan 0.000 0.473 21 L N 0.127 121.456 121.223 0.177 0.000 1.971 21 L HA -0.150 4.190 4.340 0.000 0.000 0.215 21 L C -0.577 176.354 176.870 0.102 0.000 1.072 21 L CA 2.319 57.230 54.840 0.119 0.000 0.758 21 L CB -1.193 40.903 42.059 0.061 0.000 0.889 21 L HN 0.237 nan 8.230 nan 0.000 0.433 22 P HA -0.187 nan 4.420 nan 0.000 0.217 22 P C 0.965 178.147 177.300 -0.197 0.000 1.148 22 P CA 1.595 64.611 63.100 -0.141 0.000 0.828 22 P CB -0.088 31.442 31.700 -0.285 0.000 0.783 23 Y N -1.018 119.344 120.300 0.104 0.000 2.184 23 Y HA -0.078 4.472 4.550 0.000 0.000 0.290 23 Y C 2.374 178.416 175.900 0.236 0.000 1.129 23 Y CA 0.793 58.986 58.100 0.156 0.000 1.144 23 Y CB -1.448 37.254 38.460 0.404 0.000 0.995 23 Y HN -0.183 nan 8.280 nan 0.000 0.513 24 L N -0.158 121.369 121.223 0.507 0.000 2.012 24 L HA -0.306 4.034 4.340 0.000 0.000 0.210 24 L C 2.450 179.434 176.870 0.190 0.000 1.073 24 L CA 1.624 56.706 54.840 0.404 0.000 0.748 24 L CB -0.746 41.474 42.059 0.268 0.000 0.891 24 L HN 0.283 nan 8.230 nan 0.000 0.431 25 Q N -0.562 119.289 119.800 0.083 0.000 2.096 25 Q HA -0.300 4.040 4.340 0.000 0.000 0.204 25 Q C 2.298 178.251 176.000 -0.077 0.000 0.982 25 Q CA 1.760 57.562 55.803 -0.001 0.000 0.850 25 Q CB -0.173 28.545 28.738 -0.033 0.000 0.901 25 Q HN 0.499 nan 8.270 nan 0.000 0.422 26 Q N -0.243 119.431 119.800 -0.209 0.000 2.124 26 Q HA -0.141 4.199 4.340 0.000 0.000 0.202 26 Q C 0.563 176.253 176.000 -0.517 0.000 0.977 26 Q CA 1.233 56.744 55.803 -0.486 0.000 0.850 26 Q CB 0.161 28.380 28.738 -0.865 0.000 0.901 26 Q HN 0.379 nan 8.270 nan 0.000 0.429 27 F N -0.173 119.811 119.950 0.057 0.000 2.708 27 F HA 0.423 4.951 4.527 0.000 0.000 0.300 27 F C 0.354 176.189 175.800 0.059 0.000 1.118 27 F CA -0.710 57.317 58.000 0.045 0.000 1.307 27 F CB 0.487 39.496 39.000 0.016 0.000 0.986 27 F HN -0.041 nan 8.300 nan 0.000 0.522 28 A N 0.712 123.628 122.820 0.160 0.000 2.573 28 A HA 0.326 4.646 4.320 0.000 0.000 0.250 28 A C 1.602 179.252 177.584 0.109 0.000 1.049 28 A CA 1.001 53.110 52.037 0.120 0.000 0.767 28 A CB -0.798 18.243 19.000 0.068 0.000 0.965 28 A HN 1.018 nan 8.150 nan 0.000 0.514 29 G N 2.195 111.055 108.800 0.100 0.000 2.189 29 G HA2 -0.262 3.698 3.960 0.000 0.000 0.267 29 G HA3 -0.262 3.698 3.960 0.000 0.000 0.267 29 G C 0.500 175.451 174.900 0.085 0.000 0.975 29 G CA 0.600 45.746 45.100 0.077 0.000 0.644 29 G HN 0.850 nan 8.290 nan 0.000 0.537 30 R N 0.396 120.968 120.500 0.120 0.000 2.615 30 R HA 0.505 4.845 4.340 0.000 0.000 0.270 30 R C 0.122 176.461 176.300 0.065 0.000 1.081 30 R CA -0.012 56.155 56.100 0.111 0.000 1.154 30 R CB 0.274 30.686 30.300 0.186 0.000 1.063 30 R HN 0.163 nan 8.270 nan 0.000 0.519 31 T N 1.329 115.909 114.554 0.043 0.000 2.799 31 T HA 0.374 4.724 4.350 0.000 0.000 0.286 31 T C -0.271 174.427 174.700 -0.004 0.000 0.973 31 T CA -0.450 61.665 62.100 0.024 0.000 1.035 31 T CB 1.206 70.090 68.868 0.026 0.000 0.932 31 T HN 0.140 nan 8.240 nan 0.000 0.469 32 V N 4.276 124.183 119.914 -0.010 0.000 2.443 32 V HA 0.364 4.484 4.120 0.000 0.000 0.293 32 V C -0.277 175.816 176.094 -0.002 0.000 1.021 32 V CA -0.817 61.461 62.300 -0.036 0.000 0.848 32 V CB 1.821 33.597 31.823 -0.077 0.000 0.998 32 V HN 0.690 nan 8.190 nan 0.000 0.424 33 V N 6.051 125.969 119.914 0.007 0.000 2.350 33 V HA 0.404 4.525 4.120 0.000 0.000 0.276 33 V C -0.041 176.075 176.094 0.037 0.000 1.028 33 V CA -0.466 61.850 62.300 0.028 0.000 0.860 33 V CB 1.728 33.569 31.823 0.030 0.000 0.990 33 V HN 0.611 nan 8.190 nan 0.000 0.453 34 V N 5.509 125.456 119.914 0.053 0.000 2.370 34 V HA 0.416 4.536 4.120 0.000 0.000 0.283 34 V C 0.288 176.450 176.094 0.114 0.000 1.023 34 V CA -0.886 61.457 62.300 0.071 0.000 0.857 34 V CB 1.727 33.589 31.823 0.065 0.000 0.985 34 V HN 0.685 nan 8.190 nan 0.000 0.443 35 K N 4.782 125.250 120.400 0.113 0.000 2.267 35 K HA 0.212 4.532 4.320 0.000 0.000 0.282 35 K C -1.312 175.396 176.600 0.181 0.000 1.078 35 K CA -0.460 55.909 56.287 0.136 0.000 0.903 35 K CB 0.679 33.233 32.500 0.090 0.000 1.111 35 K HN 0.660 nan 8.250 nan 0.000 0.475 36 Y N 3.408 123.758 120.300 0.083 0.000 2.353 36 Y HA 0.537 5.087 4.550 0.000 0.000 0.340 36 Y C -0.091 175.860 175.900 0.084 0.000 0.972 36 Y CA -0.096 58.047 58.100 0.072 0.000 1.157 36 Y CB 0.862 39.365 38.460 0.071 0.000 1.157 36 Y HN 0.721 nan 8.280 nan 0.000 0.495 37 G N 2.245 110.859 108.800 -0.310 0.000 2.489 37 G HA2 0.514 4.474 3.960 0.000 0.000 0.305 37 G HA3 0.514 4.474 3.960 0.000 0.000 0.305 37 G C -0.150 174.620 174.900 -0.217 0.000 1.311 37 G CA -0.105 44.799 45.100 -0.327 0.000 0.813 37 G HN 1.453 nan 8.290 nan 0.000 0.480 38 G N -0.480 108.232 108.800 -0.145 0.000 2.566 38 G HA2 0.168 4.128 3.960 0.000 0.000 0.280 38 G HA3 0.168 4.128 3.960 0.000 0.000 0.280 38 G C 1.598 176.442 174.900 -0.093 0.000 1.225 38 G CA 2.122 47.167 45.100 -0.091 0.000 0.966 38 G HN 2.184 nan 8.290 nan 0.000 0.560 39 A N -0.587 122.200 122.820 -0.056 0.000 1.933 39 A HA 0.277 4.597 4.320 0.000 0.000 0.218 39 A C 3.053 180.621 177.584 -0.027 0.000 1.175 39 A CA 3.537 55.553 52.037 -0.037 0.000 0.628 39 A CB -1.082 17.906 19.000 -0.021 0.000 0.814 39 A HN 2.378 nan 8.150 nan 0.000 0.444 40 A N -0.857 121.952 122.820 -0.018 0.000 2.032 40 A HA -0.180 4.140 4.320 0.000 0.000 0.221 40 A C 2.203 179.837 177.584 0.084 0.000 1.165 40 A CA 2.018 54.087 52.037 0.055 0.000 0.645 40 A CB -0.449 18.624 19.000 0.122 0.000 0.807 40 A HN 0.665 nan 8.150 nan 0.000 0.453 41 M N -1.865 117.646 119.600 -0.149 0.000 2.486 41 M HA 0.091 4.571 4.480 0.000 0.000 0.264 41 M C 1.972 178.243 176.300 -0.049 0.000 1.125 41 M CA 1.347 56.508 55.300 -0.231 0.000 1.144 41 M CB 0.024 32.246 32.600 -0.630 0.000 1.353 41 M HN 0.378 nan 8.290 nan 0.000 0.466 42 K N 0.537 120.909 120.400 -0.046 0.000 2.005 42 K HA -0.024 4.296 4.320 0.000 0.000 0.206 42 K C 0.113 176.716 176.600 0.004 0.000 1.044 42 K CA 0.799 57.075 56.287 -0.017 0.000 0.942 42 K CB 0.057 32.542 32.500 -0.024 0.000 0.727 42 K HN 0.361 nan 8.250 nan 0.000 0.439 43 Q N 1.113 120.915 119.800 0.004 0.000 2.313 43 Q HA -0.049 4.291 4.340 0.000 0.000 0.266 43 Q C 0.406 176.416 176.000 0.017 0.000 0.989 43 Q CA -0.225 55.582 55.803 0.007 0.000 0.890 43 Q CB 1.650 30.388 28.738 0.000 0.000 1.200 43 Q HN 0.201 nan 8.270 nan 0.000 0.396 44 E N 3.026 123.234 120.200 0.013 0.000 2.058 44 E HA -0.271 4.079 4.350 0.000 0.000 0.194 44 E C 0.882 177.484 176.600 0.003 0.000 0.997 44 E CA 2.221 58.629 56.400 0.014 0.000 0.801 44 E CB 0.241 29.947 29.700 0.010 0.000 0.746 44 E HN 0.680 nan 8.360 nan 0.000 0.450 45 E N 0.523 120.719 120.200 -0.006 0.000 2.058 45 E HA -0.175 4.175 4.350 0.000 0.000 0.194 45 E C 2.300 178.869 176.600 -0.051 0.000 0.997 45 E CA 1.624 58.010 56.400 -0.024 0.000 0.801 45 E CB -0.518 29.170 29.700 -0.020 0.000 0.746 45 E HN 0.320 nan 8.360 nan 0.000 0.450 46 L N 0.665 121.868 121.223 -0.032 0.000 2.056 46 L HA -0.098 4.242 4.340 0.000 0.000 0.207 46 L C 2.637 179.499 176.870 -0.013 0.000 1.078 46 L CA 1.287 56.103 54.840 -0.040 0.000 0.749 46 L CB -0.507 41.551 42.059 -0.001 0.000 0.901 46 L HN 0.096 nan 8.230 nan 0.000 0.433 47 K N 0.309 120.735 120.400 0.043 0.000 2.032 47 K HA -0.245 4.075 4.320 0.000 0.000 0.209 47 K C 2.159 178.751 176.600 -0.013 0.000 1.048 47 K CA 1.528 57.867 56.287 0.086 0.000 0.927 47 K CB -0.016 32.551 32.500 0.112 0.000 0.712 47 K HN 0.172 nan 8.250 nan 0.000 0.441 48 E N 0.115 120.297 120.200 -0.031 0.000 2.106 48 E HA -0.145 4.205 4.350 0.000 0.000 0.192 48 E C 1.813 178.363 176.600 -0.083 0.000 0.984 48 E CA 1.117 57.490 56.400 -0.045 0.000 0.806 48 E CB -0.045 29.638 29.700 -0.028 0.000 0.750 48 E HN 0.450 nan 8.360 nan 0.000 0.458 49 A N 0.519 123.235 122.820 -0.174 0.000 1.930 49 A HA -0.108 4.212 4.320 0.000 0.000 0.217 49 A C 2.530 180.001 177.584 -0.188 0.000 1.175 49 A CA 1.214 53.037 52.037 -0.357 0.000 0.627 49 A CB -0.579 17.922 19.000 -0.833 0.000 0.815 49 A HN 0.153 nan 8.150 nan 0.000 0.443 50 V N 0.115 119.953 119.914 -0.128 0.000 2.287 50 V HA -0.304 3.816 4.120 0.000 0.000 0.248 50 V C 2.684 178.712 176.094 -0.110 0.000 1.053 50 V CA 2.107 64.349 62.300 -0.097 0.000 1.027 50 V CB -0.676 31.079 31.823 -0.113 0.000 0.646 50 V HN 0.505 nan 8.190 nan 0.000 0.447 51 M N -0.575 118.949 119.600 -0.127 0.000 2.175 51 M HA -0.109 4.371 4.480 0.000 0.000 0.264 51 M C 2.241 178.533 176.300 -0.014 0.000 1.063 51 M CA 1.568 56.810 55.300 -0.096 0.000 1.119 51 M CB -1.346 31.200 32.600 -0.089 0.000 1.377 51 M HN 0.282 nan 8.290 nan 0.000 0.415 52 R N 0.173 120.683 120.500 0.016 0.000 2.092 52 R HA -0.129 4.212 4.340 0.000 0.000 0.231 52 R C 1.698 178.084 176.300 0.145 0.000 1.119 52 R CA 1.188 57.340 56.100 0.087 0.000 0.970 52 R CB -0.232 30.139 30.300 0.118 0.000 0.864 52 R HN 0.374 nan 8.270 nan 0.000 0.440 53 D N 0.524 120.998 120.400 0.124 0.000 2.123 53 D HA -0.097 4.544 4.640 0.000 0.000 0.200 53 D C 1.891 178.302 176.300 0.185 0.000 0.976 53 D CA 0.805 54.901 54.000 0.161 0.000 0.831 53 D CB -0.030 40.845 40.800 0.124 0.000 0.974 53 D HN 0.059 nan 8.370 nan 0.000 0.469 54 I N 0.793 121.421 120.570 0.097 0.000 2.142 54 I HA -0.187 3.983 4.170 0.000 0.000 0.240 54 I C 2.469 178.647 176.117 0.102 0.000 1.078 54 I CA 0.742 62.089 61.300 0.078 0.000 1.343 54 I CB -0.980 37.024 38.000 0.007 0.000 1.046 54 I HN -0.074 nan 8.210 nan 0.000 0.405 55 V N 0.707 120.676 119.914 0.091 0.000 2.407 55 V HA -0.305 3.815 4.120 0.000 0.000 0.248 55 V C 2.372 178.528 176.094 0.102 0.000 1.055 55 V CA 1.722 64.067 62.300 0.075 0.000 1.049 55 V CB -0.843 31.013 31.823 0.056 0.000 0.662 55 V HN 0.280 nan 8.190 nan 0.000 0.455 56 F N 0.440 120.409 119.950 0.031 0.000 2.075 56 F HA -0.196 4.331 4.527 0.000 0.000 0.297 56 F C 2.120 177.960 175.800 0.066 0.000 1.113 56 F CA 1.778 59.797 58.000 0.032 0.000 1.218 56 F CB -0.196 38.821 39.000 0.029 0.000 0.984 56 F HN 0.021 nan 8.300 nan 0.000 0.472 57 L N 0.022 121.455 121.223 0.350 0.000 2.043 57 L HA -0.279 4.062 4.340 0.000 0.000 0.212 57 L C 2.788 179.710 176.870 0.086 0.000 1.075 57 L CA 1.321 56.318 54.840 0.261 0.000 0.752 57 L CB -1.390 40.809 42.059 0.234 0.000 0.891 57 L HN 0.297 nan 8.230 nan 0.000 0.432 58 A N -0.860 121.987 122.820 0.045 0.000 1.873 58 A HA -0.264 4.056 4.320 0.000 0.000 0.215 58 A C 2.489 180.043 177.584 -0.049 0.000 1.186 58 A CA 1.653 53.694 52.037 0.006 0.000 0.616 58 A CB -1.320 17.683 19.000 0.005 0.000 0.823 58 A HN 0.580 nan 8.150 nan 0.000 0.442 59 C N -1.039 118.201 119.300 -0.100 0.000 2.411 59 C HA -0.029 4.431 4.460 0.000 0.000 0.279 59 C C 2.307 177.177 174.990 -0.199 0.000 1.288 59 C CA 1.404 60.328 59.018 -0.157 0.000 1.764 59 C CB -1.141 26.480 27.740 -0.200 0.000 1.974 59 C HN 0.348 nan 8.230 nan 0.000 0.498 60 V N 0.684 120.445 119.914 -0.255 0.000 3.577 60 V HA 0.301 4.422 4.120 0.000 0.000 0.294 60 V C 1.715 177.780 176.094 -0.047 0.000 1.317 60 V CA 1.372 63.538 62.300 -0.222 0.000 1.169 60 V CB -0.369 31.223 31.823 -0.385 0.000 1.011 60 V HN 0.860 nan 8.190 nan 0.000 0.426 61 G N -0.224 108.561 108.800 -0.025 0.000 2.194 61 G HA2 -0.241 3.719 3.960 0.000 0.000 0.236 61 G HA3 -0.241 3.719 3.960 0.000 0.000 0.236 61 G C 0.225 175.158 174.900 0.055 0.000 0.987 61 G CA 0.244 45.354 45.100 0.017 0.000 0.635 61 G HN 0.422 nan 8.290 nan 0.000 0.520 62 M N -0.352 119.297 119.600 0.081 0.000 2.114 62 M HA 0.571 5.051 4.480 0.000 0.000 0.280 62 M C 0.813 177.151 176.300 0.063 0.000 1.209 62 M CA -0.083 55.273 55.300 0.093 0.000 1.044 62 M CB 0.657 33.332 32.600 0.125 0.000 1.404 62 M HN 0.050 nan 8.290 nan 0.000 0.499 63 R N 1.207 121.742 120.500 0.058 0.000 2.494 63 R HA 0.365 4.705 4.340 0.000 0.000 0.284 63 R C -2.616 173.712 176.300 0.047 0.000 1.525 63 R CA -1.582 54.549 56.100 0.051 0.000 1.460 63 R CB 0.311 30.640 30.300 0.048 0.000 1.134 63 R HN 0.325 nan 8.270 nan 0.000 0.592 64 P HA 0.129 nan 4.420 nan 0.000 0.275 64 P C -0.432 176.903 177.300 0.058 0.000 1.228 64 P CA -0.257 62.872 63.100 0.049 0.000 0.786 64 P CB 1.619 33.352 31.700 0.056 0.000 0.927 65 V N 3.519 123.466 119.914 0.055 0.000 2.577 65 V HA 0.219 4.339 4.120 0.000 0.000 0.303 65 V C 0.142 176.283 176.094 0.078 0.000 1.042 65 V CA -0.799 61.543 62.300 0.070 0.000 0.872 65 V CB 2.321 34.178 31.823 0.057 0.000 0.998 65 V HN 0.256 nan 8.190 nan 0.000 0.423 66 V N 5.720 125.694 119.914 0.100 0.000 2.394 66 V HA 0.518 4.638 4.120 0.000 0.000 0.282 66 V C -0.118 176.082 176.094 0.177 0.000 1.031 66 V CA -0.390 61.985 62.300 0.125 0.000 0.881 66 V CB 1.788 33.668 31.823 0.095 0.000 0.982 66 V HN 0.612 nan 8.190 nan 0.000 0.451 67 V N 5.415 125.438 119.914 0.183 0.000 2.555 67 V HA 0.675 4.795 4.120 0.000 0.000 0.302 67 V C -0.564 175.675 176.094 0.243 0.000 1.038 67 V CA -0.578 61.821 62.300 0.164 0.000 0.887 67 V CB 1.891 33.768 31.823 0.089 0.000 0.991 67 V HN 1.187 nan 8.190 nan 0.000 0.434 68 H N 1.428 120.579 119.070 0.134 0.000 3.016 68 H HA 0.877 5.433 4.556 0.000 0.000 0.362 68 H C -0.096 175.282 175.328 0.082 0.000 1.233 68 H CA -0.095 56.029 56.048 0.127 0.000 1.124 68 H CB 1.816 31.699 29.762 0.201 0.000 1.850 68 H HN 0.704 nan 8.280 nan 0.000 0.549 69 G N -0.792 108.081 108.800 0.122 0.000 3.414 69 G HA2 0.534 4.494 3.960 0.000 0.000 0.189 69 G HA3 0.534 4.494 3.960 0.000 0.000 0.189 69 G C 0.084 175.110 174.900 0.210 0.000 1.329 69 G CA -0.973 44.180 45.100 0.088 0.000 0.851 69 G HN 1.562 nan 8.290 nan 0.000 0.671 70 G N -1.205 107.668 108.800 0.121 0.000 3.268 70 G HA2 0.441 4.401 3.960 0.000 0.000 0.233 70 G HA3 0.441 4.401 3.960 0.000 0.000 0.233 70 G C 0.857 175.820 174.900 0.104 0.000 3.485 70 G CA 0.495 45.656 45.100 0.102 0.000 0.718 70 G HN 1.260 nan 8.290 nan 0.000 0.371 71 G N 1.507 110.368 108.800 0.102 0.000 2.553 71 G HA2 -0.150 3.810 3.960 0.000 0.000 0.218 71 G HA3 -0.150 3.810 3.960 0.000 0.000 0.218 71 G C 0.153 175.136 174.900 0.138 0.000 1.195 71 G CA 1.969 47.157 45.100 0.147 0.000 0.779 71 G HN 0.499 nan 8.290 nan 0.000 0.577 72 P HA -0.069 nan 4.420 nan 0.000 0.216 72 P C 1.525 178.878 177.300 0.088 0.000 1.153 72 P CA 1.576 64.718 63.100 0.070 0.000 0.858 72 P CB -0.025 31.692 31.700 0.029 0.000 0.789 73 E N -0.636 119.630 120.200 0.109 0.000 2.085 73 E HA -0.150 4.200 4.350 0.000 0.000 0.194 73 E C 2.027 178.778 176.600 0.252 0.000 0.994 73 E CA 0.991 57.492 56.400 0.169 0.000 0.801 73 E CB -1.084 28.720 29.700 0.173 0.000 0.743 73 E HN 0.259 nan 8.360 nan 0.000 0.453 74 I N 1.101 121.792 120.570 0.202 0.000 2.127 74 I HA -0.314 3.856 4.170 0.000 0.000 0.241 74 I C 1.792 178.018 176.117 0.183 0.000 1.075 74 I CA 1.012 62.431 61.300 0.197 0.000 1.334 74 I CB -0.423 37.658 38.000 0.135 0.000 1.040 74 I HN 0.117 nan 8.210 nan 0.000 0.405 75 N N 1.303 120.089 118.700 0.145 0.000 2.061 75 N HA -0.213 4.527 4.740 0.000 0.000 0.193 75 N C 1.893 177.441 175.510 0.063 0.000 1.030 75 N CA 1.853 54.970 53.050 0.111 0.000 0.856 75 N CB -0.597 37.960 38.487 0.118 0.000 1.023 75 N HN 0.420 nan 8.380 nan 0.000 0.424 76 A N 0.141 122.978 122.820 0.028 0.000 1.908 76 A HA -0.147 4.173 4.320 0.000 0.000 0.218 76 A C 2.167 179.633 177.584 -0.196 0.000 1.181 76 A CA 1.409 53.377 52.037 -0.114 0.000 0.627 76 A CB -1.120 17.767 19.000 -0.189 0.000 0.818 76 A HN 0.438 nan 8.150 nan 0.000 0.445 77 W N -0.138 121.171 121.300 0.016 0.000 2.409 77 W HA 0.010 4.670 4.660 0.001 0.000 0.299 77 W C 2.111 178.633 176.519 0.006 0.000 1.203 77 W CA 0.862 58.213 57.345 0.010 0.000 1.298 77 W CB -0.448 29.017 29.460 0.009 0.000 1.127 77 W HN 0.203 nan 8.180 nan 0.000 0.528 78 L N -0.035 121.310 121.223 0.203 0.000 2.043 78 L HA -0.201 4.139 4.340 0.000 0.000 0.212 78 L C 2.655 179.564 176.870 0.066 0.000 1.075 78 L CA 1.585 56.492 54.840 0.113 0.000 0.752 78 L CB -1.506 40.597 42.059 0.073 0.000 0.891 78 L HN 0.173 nan 8.230 nan 0.000 0.432 79 G N -0.323 108.495 108.800 0.031 0.000 2.440 79 G HA2 -0.243 3.717 3.960 0.000 0.000 0.218 79 G HA3 -0.243 3.717 3.960 0.000 0.000 0.218 79 G C 1.696 176.585 174.900 -0.019 0.000 1.154 79 G CA 0.419 45.515 45.100 -0.006 0.000 0.767 79 G HN 0.313 nan 8.290 nan 0.000 0.552 80 R N -0.349 120.128 120.500 -0.038 0.000 2.237 80 R HA 0.031 4.371 4.340 0.000 0.000 0.219 80 R C 1.447 177.776 176.300 0.048 0.000 1.080 80 R CA 0.747 56.825 56.100 -0.037 0.000 0.995 80 R CB 0.022 30.237 30.300 -0.142 0.000 0.875 80 R HN 0.388 nan 8.270 nan 0.000 0.462 81 V N -0.887 119.074 119.914 0.078 0.000 3.427 81 V HA 0.265 4.385 4.120 0.000 0.000 0.305 81 V C 1.051 177.172 176.094 0.045 0.000 1.412 81 V CA 0.491 62.837 62.300 0.077 0.000 1.086 81 V CB 0.670 32.555 31.823 0.104 0.000 0.964 81 V HN 0.518 nan 8.190 nan 0.000 0.439 82 G N 1.360 110.179 108.800 0.031 0.000 2.148 82 G HA2 -0.256 3.704 3.960 0.000 0.000 0.254 82 G HA3 -0.256 3.704 3.960 0.000 0.000 0.254 82 G C 0.051 174.963 174.900 0.019 0.000 0.981 82 G CA 0.301 45.413 45.100 0.020 0.000 0.670 82 G HN 0.519 nan 8.290 nan 0.000 0.528 83 I N 0.678 121.263 120.570 0.025 0.000 2.385 83 I HA 0.392 4.562 4.170 0.000 0.000 0.294 83 I C 0.390 176.517 176.117 0.017 0.000 0.988 83 I CA -0.677 60.634 61.300 0.019 0.000 1.265 83 I CB 1.595 39.607 38.000 0.020 0.000 1.388 83 I HN 0.069 nan 8.210 nan 0.000 0.480 84 E N 7.958 128.165 120.200 0.011 0.000 2.151 84 E HA 0.385 4.735 4.350 0.000 0.000 0.275 84 E C -2.424 174.180 176.600 0.008 0.000 0.936 84 E CA -1.886 54.523 56.400 0.015 0.000 0.777 84 E CB 1.516 31.227 29.700 0.017 0.000 1.108 84 E HN 0.275 nan 8.360 nan 0.000 0.401 85 P HA -0.002 nan 4.420 nan 0.000 0.264 85 P C -1.011 176.283 177.300 -0.010 0.000 1.183 85 P CA 0.361 63.461 63.100 -0.000 0.000 0.763 85 P CB 0.375 32.149 31.700 0.124 0.000 0.807 86 Q N 1.992 121.676 119.800 -0.193 0.000 2.289 86 Q HA 0.547 4.888 4.340 0.000 0.000 0.270 86 Q C -1.844 173.933 176.000 -0.371 0.000 1.038 86 Q CA -0.541 55.187 55.803 -0.124 0.000 0.812 86 Q CB 1.087 29.784 28.738 -0.069 0.000 1.300 86 Q HN 0.273 nan 8.270 nan 0.000 0.427 87 F N 1.320 121.291 119.950 0.035 0.000 2.565 87 F HA 0.365 4.892 4.527 0.000 0.000 0.313 87 F C -0.601 175.239 175.800 0.068 0.000 1.091 87 F CA -0.705 57.319 58.000 0.040 0.000 0.915 87 F CB 1.945 40.953 39.000 0.014 0.000 1.208 87 F HN 0.595 nan 8.300 nan 0.000 0.453 88 H N 2.149 121.310 119.070 0.151 0.000 2.762 88 H HA 0.342 4.899 4.556 0.000 0.000 0.310 88 H C -0.230 175.147 175.328 0.083 0.000 1.004 88 H CA -0.655 55.444 56.048 0.086 0.000 1.267 88 H CB 0.559 30.339 29.762 0.030 0.000 1.437 88 H HN 0.663 nan 8.280 nan 0.000 0.498 89 N N 3.876 122.472 118.700 -0.172 0.000 2.727 89 N HA -0.210 4.530 4.740 0.000 0.000 0.251 89 N C 1.050 176.572 175.510 0.019 0.000 1.040 89 N CA 1.615 54.597 53.050 -0.112 0.000 0.712 89 N CB -1.023 37.399 38.487 -0.108 0.000 0.912 89 N HN 1.146 nan 8.380 nan 0.000 0.545 90 G N -1.802 107.024 108.800 0.043 0.000 2.498 90 G HA2 -0.327 3.633 3.960 0.000 0.000 0.229 90 G HA3 -0.327 3.633 3.960 0.000 0.000 0.229 90 G C 0.141 175.142 174.900 0.167 0.000 1.156 90 G CA 0.330 45.463 45.100 0.054 0.000 0.680 90 G HN 0.419 nan 8.290 nan 0.000 0.512 91 L N 1.474 122.796 121.223 0.165 0.000 2.350 91 L HA 0.530 4.870 4.340 0.000 0.000 0.275 91 L C 1.151 178.147 176.870 0.210 0.000 1.099 91 L CA -0.824 54.103 54.840 0.145 0.000 0.808 91 L CB 1.120 43.163 42.059 -0.027 0.000 1.149 91 L HN 0.406 nan 8.230 nan 0.000 0.442 92 R N 2.072 122.624 120.500 0.087 0.000 2.401 92 R HA 0.248 4.589 4.340 0.000 0.000 0.299 92 R C -0.970 175.206 176.300 -0.206 0.000 1.064 92 R CA -0.576 55.340 56.100 -0.308 0.000 1.000 92 R CB 0.750 30.834 30.300 -0.360 0.000 0.973 92 R HN 0.447 nan 8.270 nan 0.000 0.438 93 V N 5.086 124.858 119.914 -0.237 0.000 2.421 93 V HA 0.039 4.159 4.120 0.000 0.000 0.271 93 V C 0.639 176.651 176.094 -0.137 0.000 1.031 93 V CA 0.453 62.673 62.300 -0.133 0.000 1.032 93 V CB 0.771 32.541 31.823 -0.088 0.000 1.009 93 V HN 0.854 nan 8.190 nan 0.000 0.477 94 T N 3.214 117.722 114.554 -0.076 0.000 2.977 94 T HA 0.386 4.736 4.350 0.000 0.000 0.346 94 T C -0.276 174.463 174.700 0.064 0.000 1.140 94 T CA -0.978 61.106 62.100 -0.025 0.000 1.040 94 T CB 0.360 69.220 68.868 -0.013 0.000 1.046 94 T HN 0.790 nan 8.240 nan 0.000 0.494 95 D N 3.713 124.144 120.400 0.052 0.000 2.398 95 D HA 0.451 5.092 4.640 0.000 0.000 0.247 95 D C 1.739 178.154 176.300 0.192 0.000 1.227 95 D CA -0.170 53.907 54.000 0.129 0.000 0.980 95 D CB 0.324 41.153 40.800 0.048 0.000 1.106 95 D HN 0.452 nan 8.370 nan 0.000 0.493 96 A N 0.586 123.552 122.820 0.244 0.000 1.881 96 A HA -0.309 4.012 4.320 0.000 0.000 0.219 96 A C 1.727 179.274 177.584 -0.061 0.000 1.215 96 A CA 2.401 54.451 52.037 0.023 0.000 0.648 96 A CB -1.038 17.987 19.000 0.041 0.000 0.832 96 A HN 0.665 nan 8.150 nan 0.000 0.455 97 D N -0.811 119.580 120.400 -0.015 0.000 2.104 97 D HA -0.106 4.534 4.640 0.000 0.000 0.194 97 D C 2.108 178.391 176.300 -0.028 0.000 0.994 97 D CA 1.976 55.961 54.000 -0.024 0.000 0.830 97 D CB -0.943 39.853 40.800 -0.006 0.000 0.959 97 D HN 0.464 nan 8.370 nan 0.000 0.452 98 T N 0.788 115.334 114.554 -0.014 0.000 2.746 98 T HA -0.198 4.153 4.350 0.000 0.000 0.267 98 T C 1.883 176.562 174.700 -0.036 0.000 1.039 98 T CA 1.404 63.493 62.100 -0.019 0.000 1.142 98 T CB -0.252 68.601 68.868 -0.026 0.000 0.866 98 T HN 0.045 nan 8.240 nan 0.000 0.444 99 M N 1.668 121.235 119.600 -0.056 0.000 2.108 99 M HA -0.100 4.380 4.480 0.000 0.000 0.261 99 M C 1.995 178.225 176.300 -0.117 0.000 1.066 99 M CA 1.622 56.859 55.300 -0.105 0.000 1.107 99 M CB -0.511 31.951 32.600 -0.230 0.000 1.356 99 M HN 0.221 nan 8.290 nan 0.000 0.406 100 E N -1.047 119.079 120.200 -0.123 0.000 2.070 100 E HA -0.208 4.142 4.350 0.000 0.000 0.197 100 E C 1.916 178.466 176.600 -0.082 0.000 1.004 100 E CA 1.841 58.177 56.400 -0.107 0.000 0.805 100 E CB -0.357 29.287 29.700 -0.095 0.000 0.744 100 E HN 0.427 nan 8.360 nan 0.000 0.451 101 V N 0.711 120.592 119.914 -0.056 0.000 2.379 101 V HA -0.195 3.925 4.120 0.000 0.000 0.245 101 V C 2.347 178.418 176.094 -0.038 0.000 1.044 101 V CA 1.067 63.343 62.300 -0.040 0.000 1.036 101 V CB -0.286 31.549 31.823 0.019 0.000 0.664 101 V HN 0.120 nan 8.190 nan 0.000 0.453 102 V N -0.066 119.834 119.914 -0.024 0.000 2.282 102 V HA -0.331 3.789 4.120 0.000 0.000 0.249 102 V C 2.487 178.569 176.094 -0.020 0.000 1.057 102 V CA 2.421 64.717 62.300 -0.008 0.000 1.032 102 V CB -0.545 31.273 31.823 -0.008 0.000 0.645 102 V HN 0.615 nan 8.190 nan 0.000 0.447 103 E N -0.615 119.558 120.200 -0.045 0.000 2.051 103 E HA -0.230 4.120 4.350 0.000 0.000 0.192 103 E C 2.318 178.882 176.600 -0.059 0.000 0.991 103 E CA 1.629 58.001 56.400 -0.046 0.000 0.799 103 E CB -0.137 29.522 29.700 -0.067 0.000 0.748 103 E HN 0.537 nan 8.360 nan 0.000 0.449 104 M N -0.045 119.498 119.600 -0.095 0.000 2.086 104 M HA -0.183 4.297 4.480 0.000 0.000 0.261 104 M C 2.370 178.568 176.300 -0.169 0.000 1.067 104 M CA 1.156 56.368 55.300 -0.146 0.000 1.116 104 M CB -0.151 32.327 32.600 -0.202 0.000 1.348 104 M HN 0.059 nan 8.290 nan 0.000 0.407 105 V N 0.671 120.492 119.914 -0.156 0.000 2.270 105 V HA -0.237 3.883 4.120 0.000 0.000 0.245 105 V C 2.275 178.368 176.094 -0.002 0.000 1.043 105 V CA 1.594 63.821 62.300 -0.123 0.000 1.014 105 V CB -0.574 31.235 31.823 -0.024 0.000 0.645 105 V HN 0.446 nan 8.190 nan 0.000 0.447 106 L N -0.626 120.621 121.223 0.040 0.000 2.044 106 L HA -0.088 4.253 4.340 0.000 0.000 0.205 106 L C 2.410 179.371 176.870 0.152 0.000 1.075 106 L CA 1.086 56.002 54.840 0.127 0.000 0.747 106 L CB -0.568 41.540 42.059 0.081 0.000 0.903 106 L HN 0.202 nan 8.230 nan 0.000 0.435 107 V N -0.181 119.770 119.914 0.061 0.000 2.379 107 V HA -0.054 4.066 4.120 0.000 0.000 0.243 107 V C 2.512 178.623 176.094 0.028 0.000 1.035 107 V CA 1.799 64.132 62.300 0.054 0.000 1.035 107 V CB -0.816 31.016 31.823 0.015 0.000 0.673 107 V HN 0.504 nan 8.190 nan 0.000 0.457 108 G N -0.625 108.163 108.800 -0.020 0.000 2.395 108 G HA2 -0.167 3.794 3.960 0.000 0.000 0.214 108 G HA3 -0.167 3.794 3.960 0.000 0.000 0.214 108 G C 1.730 176.603 174.900 -0.045 0.000 1.177 108 G CA 0.796 45.866 45.100 -0.051 0.000 0.794 108 G HN 0.402 nan 8.290 nan 0.000 0.532 109 R N -0.630 119.842 120.500 -0.047 0.000 2.072 109 R HA 0.180 4.520 4.340 0.000 0.000 0.214 109 R C 2.532 178.839 176.300 0.012 0.000 1.168 109 R CA 0.670 56.753 56.100 -0.029 0.000 1.020 109 R CB -0.189 30.078 30.300 -0.054 0.000 0.914 109 R HN 0.137 nan 8.270 nan 0.000 0.449 110 V N 2.343 122.279 119.914 0.037 0.000 2.323 110 V HA -0.223 3.897 4.120 0.000 0.000 0.244 110 V C 2.318 178.356 176.094 -0.094 0.000 1.041 110 V CA 1.958 64.265 62.300 0.010 0.000 1.025 110 V CB -0.806 31.060 31.823 0.072 0.000 0.656 110 V HN 0.504 nan 8.190 nan 0.000 0.451 111 N N 0.459 119.163 118.700 0.007 0.000 2.069 111 N HA -0.221 4.519 4.740 0.000 0.000 0.191 111 N C 1.775 177.278 175.510 -0.012 0.000 1.031 111 N CA 1.375 54.446 53.050 0.035 0.000 0.852 111 N CB 0.015 38.651 38.487 0.248 0.000 1.018 111 N HN 0.281 nan 8.380 nan 0.000 0.423 112 K N 0.976 121.373 120.400 -0.005 0.000 2.288 112 K HA -0.077 4.243 4.320 0.000 0.000 0.201 112 K C 1.438 178.027 176.600 -0.017 0.000 1.048 112 K CA 0.606 56.884 56.287 -0.015 0.000 0.956 112 K CB -0.648 31.841 32.500 -0.017 0.000 0.746 112 K HN 0.352 nan 8.250 nan 0.000 0.461 113 D N 0.864 121.254 120.400 -0.017 0.000 2.117 113 D HA -0.094 4.546 4.640 0.000 0.000 0.197 113 D C 1.787 178.072 176.300 -0.025 0.000 0.987 113 D CA 0.992 54.987 54.000 -0.008 0.000 0.829 113 D CB 0.066 40.873 40.800 0.012 0.000 0.961 113 D HN 0.118 nan 8.370 nan 0.000 0.460 114 I N -0.438 120.098 120.570 -0.056 0.000 2.202 114 I HA -0.206 3.964 4.170 0.000 0.000 0.242 114 I C 2.458 178.542 176.117 -0.054 0.000 1.091 114 I CA 0.477 61.728 61.300 -0.082 0.000 1.368 114 I CB -0.254 37.667 38.000 -0.131 0.000 1.058 114 I HN -0.019 nan 8.210 nan 0.000 0.410 115 V N -0.013 119.882 119.914 -0.031 0.000 2.255 115 V HA -0.340 3.780 4.120 0.000 0.000 0.247 115 V C 2.640 178.728 176.094 -0.011 0.000 1.051 115 V CA 2.344 64.637 62.300 -0.012 0.000 1.018 115 V CB -0.684 31.131 31.823 -0.013 0.000 0.641 115 V HN 0.467 nan 8.190 nan 0.000 0.445 116 S N -0.719 114.972 115.700 -0.014 0.000 2.374 116 S HA -0.267 4.203 4.470 0.000 0.000 0.227 116 S C 2.166 176.761 174.600 -0.008 0.000 1.037 116 S CA 2.019 60.214 58.200 -0.009 0.000 1.024 116 S CB -0.236 62.959 63.200 -0.007 0.000 0.861 116 S HN 0.574 nan 8.310 nan 0.000 0.456 117 R N 0.030 120.520 120.500 -0.017 0.000 2.073 117 R HA 0.115 4.456 4.340 0.000 0.000 0.229 117 R C 2.357 178.645 176.300 -0.019 0.000 1.120 117 R CA 1.535 57.624 56.100 -0.019 0.000 0.967 117 R CB -0.429 29.853 30.300 -0.030 0.000 0.862 117 R HN 0.446 nan 8.270 nan 0.000 0.436 118 I N 1.427 121.982 120.570 -0.025 0.000 2.163 118 I HA -0.323 3.847 4.170 0.000 0.000 0.243 118 I C 1.695 177.813 176.117 0.001 0.000 1.085 118 I CA 1.196 62.488 61.300 -0.013 0.000 1.347 118 I CB -0.371 37.623 38.000 -0.011 0.000 1.044 118 I HN 0.173 nan 8.210 nan 0.000 0.408 119 N N 0.479 119.182 118.700 0.005 0.000 2.069 119 N HA -0.184 4.557 4.740 0.000 0.000 0.191 119 N C 1.927 177.440 175.510 0.006 0.000 1.031 119 N CA 2.242 55.298 53.050 0.011 0.000 0.852 119 N CB -0.796 37.699 38.487 0.013 0.000 1.018 119 N HN 0.485 nan 8.380 nan 0.000 0.423 120 T N -3.417 111.139 114.554 0.003 0.000 3.055 120 T HA 0.026 4.376 4.350 0.000 0.000 0.265 120 T C 1.615 176.318 174.700 0.005 0.000 1.111 120 T CA 1.029 63.131 62.100 0.003 0.000 1.118 120 T CB -0.506 68.363 68.868 0.003 0.000 0.909 120 T HN 0.031 nan 8.240 nan 0.000 0.501 121 T N 0.773 115.330 114.554 0.005 0.000 3.085 121 T HA 0.393 4.743 4.350 0.000 0.000 0.263 121 T C 1.667 176.374 174.700 0.010 0.000 1.127 121 T CA 0.728 62.834 62.100 0.010 0.000 1.103 121 T CB -0.337 68.538 68.868 0.013 0.000 0.921 121 T HN 0.770 nan 8.240 nan 0.000 0.510 122 G N 0.656 109.459 108.800 0.004 0.000 2.184 122 G HA2 -0.080 3.880 3.960 0.000 0.000 0.206 122 G HA3 -0.080 3.880 3.960 0.000 0.000 0.206 122 G C 0.406 175.299 174.900 -0.011 0.000 0.995 122 G CA -0.371 44.727 45.100 -0.003 0.000 0.651 122 G HN 0.820 nan 8.290 nan 0.000 0.511 123 G N -0.516 108.282 108.800 -0.004 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 -0.090 174.809 174.900 -0.002 0.000 1.236 123 G CA -0.692 44.402 45.100 -0.009 0.000 0.958 123 G HN 0.433 nan 8.290 nan 0.000 0.512 124 R N 0.002 120.502 120.500 -0.001 0.000 2.352 124 R HA 0.526 4.867 4.340 0.000 0.000 0.304 124 R C -0.172 176.235 176.300 0.178 0.000 1.104 124 R CA -0.338 55.800 56.100 0.063 0.000 0.991 124 R CB 1.595 31.872 30.300 -0.040 0.000 1.140 124 R HN 0.588 nan 8.270 nan 0.000 0.540 125 A N 2.327 125.229 122.820 0.136 0.000 2.303 125 A HA 0.715 5.035 4.320 0.000 0.000 0.317 125 A C -0.439 177.205 177.584 0.100 0.000 1.149 125 A CA -0.571 51.540 52.037 0.123 0.000 0.822 125 A CB 1.176 20.213 19.000 0.061 0.000 1.131 125 A HN 0.398 nan 8.150 nan 0.000 0.493 126 V N 1.123 121.080 119.914 0.073 0.000 2.569 126 V HA 0.616 4.736 4.120 0.000 0.000 0.301 126 V C 0.508 176.519 176.094 -0.139 0.000 1.044 126 V CA -0.243 62.003 62.300 -0.091 0.000 0.874 126 V CB 1.759 33.501 31.823 -0.135 0.000 1.002 126 V HN 1.225 nan 8.190 nan 0.000 0.424 127 G N 3.324 111.966 108.800 -0.263 0.000 2.335 127 G HA2 0.720 4.680 3.960 0.000 0.000 0.316 127 G HA3 0.720 4.680 3.960 0.000 0.000 0.316 127 G C -1.216 173.481 174.900 -0.338 0.000 1.129 127 G CA -0.171 44.842 45.100 -0.145 0.000 0.899 127 G HN 0.380 nan 8.290 nan 0.000 0.448 128 F N 0.390 120.367 119.950 0.044 0.000 2.631 128 F HA 0.627 5.154 4.527 -0.000 0.000 0.328 128 F C 0.869 176.685 175.800 0.027 0.000 1.067 128 F CA -0.760 57.255 58.000 0.025 0.000 0.969 128 F CB 2.020 41.028 39.000 0.014 0.000 1.332 128 F HN 0.735 nan 8.300 nan 0.000 0.490 129 C N -1.025 118.409 119.300 0.224 0.000 2.822 129 C HA 0.779 5.240 4.460 0.000 0.000 0.341 129 C C 1.568 176.626 174.990 0.112 0.000 1.301 129 C CA -0.048 59.044 59.018 0.123 0.000 1.706 129 C CB 0.973 28.755 27.740 0.069 0.000 2.178 129 C HN 1.054 nan 8.230 nan 0.000 0.481 130 G N 0.154 108.991 108.800 0.061 0.000 2.475 130 G HA2 -0.208 3.752 3.960 0.000 0.000 0.220 130 G HA3 -0.208 3.752 3.960 0.000 0.000 0.220 130 G C 1.511 176.438 174.900 0.044 0.000 1.125 130 G CA 1.965 47.089 45.100 0.039 0.000 0.755 130 G HN 1.216 nan 8.290 nan 0.000 0.565 131 T N -0.149 114.440 114.554 0.058 0.000 2.995 131 T HA -0.017 4.334 4.350 0.000 0.000 0.269 131 T C 0.727 175.465 174.700 0.063 0.000 1.091 131 T CA 0.490 62.621 62.100 0.052 0.000 1.128 131 T CB -0.370 68.526 68.868 0.047 0.000 0.891 131 T HN 0.185 nan 8.240 nan 0.000 0.492 132 D N 1.726 122.189 120.400 0.106 0.000 2.412 132 D HA 0.278 4.918 4.640 0.000 0.000 0.257 132 D C 1.376 177.745 176.300 0.114 0.000 1.217 132 D CA 1.052 55.147 54.000 0.158 0.000 0.897 132 D CB 0.523 41.522 40.800 0.332 0.000 1.132 132 D HN 0.568 nan 8.370 nan 0.000 0.493 133 G N 3.885 112.733 108.800 0.080 0.000 2.212 133 G HA2 -0.417 3.543 3.960 0.000 0.000 0.267 133 G HA3 -0.417 3.543 3.960 0.000 0.000 0.267 133 G C 0.711 175.610 174.900 -0.002 0.000 1.002 133 G CA 0.344 45.462 45.100 0.029 0.000 0.729 133 G HN 0.656 nan 8.290 nan 0.000 0.517 134 R N -1.857 118.648 120.500 0.008 0.000 3.516 134 R HA -0.205 4.135 4.340 0.000 0.000 0.271 134 R C 1.750 178.035 176.300 -0.025 0.000 1.098 134 R CA 1.096 57.194 56.100 -0.003 0.000 0.732 134 R CB -2.091 28.206 30.300 -0.005 0.000 1.152 134 R HN 0.620 nan 8.270 nan 0.000 0.455 135 L N -0.191 121.007 121.223 -0.041 0.000 2.021 135 L HA -0.158 4.182 4.340 0.000 0.000 0.215 135 L C 0.601 177.441 176.870 -0.049 0.000 1.074 135 L CA 1.795 56.587 54.840 -0.080 0.000 0.760 135 L CB 0.240 42.226 42.059 -0.122 0.000 0.889 135 L HN 0.066 nan 8.230 nan 0.000 0.433 136 V N 0.654 120.554 119.914 -0.022 0.000 2.525 136 V HA 0.279 4.399 4.120 0.000 0.000 0.299 136 V C -0.114 175.976 176.094 -0.007 0.000 1.034 136 V CA -0.543 61.749 62.300 -0.014 0.000 0.863 136 V CB 2.087 33.907 31.823 -0.004 0.000 0.999 136 V HN 0.053 nan 8.190 nan 0.000 0.423 137 L N 4.502 125.714 121.223 -0.018 0.000 2.265 137 L HA 0.752 5.092 4.340 0.000 0.000 0.288 137 L C 0.557 177.398 176.870 -0.048 0.000 1.058 137 L CA -0.215 54.611 54.840 -0.023 0.000 0.809 137 L CB 1.402 43.444 42.059 -0.028 0.000 1.179 137 L HN 0.837 nan 8.230 nan 0.000 0.429 138 A N 5.999 128.782 122.820 -0.062 0.000 2.302 138 A HA 0.709 5.029 4.320 0.000 0.000 0.285 138 A C -0.342 177.062 177.584 -0.299 0.000 1.105 138 A CA -0.553 51.393 52.037 -0.152 0.000 0.816 138 A CB 0.807 19.740 19.000 -0.111 0.000 1.067 138 A HN 0.896 nan 8.150 nan 0.000 0.489 139 R N 0.663 120.945 120.500 -0.363 0.000 2.837 139 R HA 0.717 5.057 4.340 0.000 0.000 0.271 139 R C -3.282 172.704 176.300 -0.524 0.000 0.993 139 R CA -1.971 53.875 56.100 -0.424 0.000 0.931 139 R CB 0.898 31.068 30.300 -0.216 0.000 1.206 139 R HN 0.327 nan 8.270 nan 0.000 0.474 140 P HA -0.028 nan 4.420 nan 0.000 0.268 140 P C -0.860 176.425 177.300 -0.024 0.000 1.205 140 P CA 0.017 63.016 63.100 -0.169 0.000 0.771 140 P CB 0.370 32.081 31.700 0.019 0.000 0.858 141 H N 3.085 122.156 119.070 0.001 0.000 2.852 141 H HA -0.016 4.540 4.556 0.000 0.000 0.362 141 H C 0.784 176.112 175.328 0.000 0.000 1.122 141 H CA 0.688 56.741 56.048 0.009 0.000 1.419 141 H CB 0.674 30.465 29.762 0.048 0.000 1.401 141 H HN 0.416 nan 8.280 nan 0.000 0.609 142 D N 1.879 122.127 120.400 -0.254 0.000 2.144 142 D HA -0.165 4.475 4.640 0.000 0.000 0.199 142 D C 0.691 177.046 176.300 0.090 0.000 0.984 142 D CA 1.021 54.970 54.000 -0.085 0.000 0.834 142 D CB 0.002 40.705 40.800 -0.162 0.000 0.955 142 D HN 0.469 nan 8.370 nan 0.000 0.465 143 Q N 1.803 121.803 119.800 0.334 0.000 2.239 143 Q HA 0.019 4.359 4.340 0.000 0.000 0.286 143 Q C -0.614 175.439 176.000 0.088 0.000 1.102 143 Q CA 0.546 56.478 55.803 0.216 0.000 0.936 143 Q CB 0.218 29.089 28.738 0.223 0.000 1.127 143 Q HN 0.129 nan 8.270 nan 0.000 0.380 144 E N 1.774 121.975 120.200 0.001 0.000 2.267 144 E HA 0.585 4.935 4.350 0.000 0.000 0.258 144 E C 0.516 177.052 176.600 -0.108 0.000 1.074 144 E CA -0.283 56.093 56.400 -0.040 0.000 0.915 144 E CB 0.782 30.461 29.700 -0.035 0.000 1.186 144 E HN 0.796 nan 8.360 nan 0.000 0.439 145 G N 0.799 109.532 108.800 -0.111 0.000 2.166 145 G HA2 -0.281 3.679 3.960 0.000 0.000 0.260 145 G HA3 -0.281 3.679 3.960 0.000 0.000 0.260 145 G C 0.581 175.386 174.900 -0.158 0.000 0.986 145 G CA 0.940 45.959 45.100 -0.135 0.000 0.683 145 G HN 0.565 nan 8.290 nan 0.000 0.527 146 I N -3.275 117.206 120.570 -0.149 0.000 4.009 146 I HA 0.580 4.751 4.170 0.000 0.000 0.331 146 I C 1.314 177.357 176.117 -0.123 0.000 1.462 146 I CA 0.258 61.479 61.300 -0.131 0.000 1.117 146 I CB 0.187 38.116 38.000 -0.119 0.000 1.091 146 I HN 1.130 nan 8.210 nan 0.000 0.410 147 G N 2.488 111.173 108.800 -0.191 0.000 2.509 147 G HA2 -0.308 3.652 3.960 0.000 0.000 0.259 147 G HA3 -0.308 3.652 3.960 0.000 0.000 0.259 147 G C -0.281 174.394 174.900 -0.375 0.000 1.169 147 G CA 0.272 45.165 45.100 -0.346 0.000 0.953 147 G HN 0.317 nan 8.290 nan 0.000 0.563 148 F N 1.444 121.318 119.950 -0.127 0.000 2.871 148 F HA 0.491 5.018 4.527 -0.000 0.000 0.317 148 F C 0.997 176.805 175.800 0.013 0.000 1.193 148 F CA -0.287 57.546 58.000 -0.279 0.000 1.311 148 F CB 0.496 39.115 39.000 -0.634 0.000 1.380 148 F HN 0.257 nan 8.300 nan 0.000 0.557 149 V N 0.800 120.863 119.914 0.249 0.000 2.498 149 V HA 0.587 4.707 4.120 0.000 0.000 0.279 149 V C 0.759 177.111 176.094 0.430 0.000 1.048 149 V CA -0.620 61.831 62.300 0.251 0.000 0.967 149 V CB 0.988 32.840 31.823 0.049 0.000 0.988 149 V HN 0.495 nan 8.190 nan 0.000 0.473 150 G N 2.901 111.931 108.800 0.383 0.000 2.471 150 G HA2 0.651 4.611 3.960 0.000 0.000 0.332 150 G HA3 0.651 4.611 3.960 0.000 0.000 0.332 150 G C -1.076 173.931 174.900 0.179 0.000 1.176 150 G CA -0.324 44.916 45.100 0.234 0.000 0.949 150 G HN 0.621 nan 8.290 nan 0.000 0.488 151 E N -0.411 119.813 120.200 0.040 0.000 2.263 151 E HA 0.495 4.845 4.350 0.000 0.000 0.264 151 E C -0.566 176.015 176.600 -0.032 0.000 0.923 151 E CA -0.687 55.723 56.400 0.017 0.000 0.802 151 E CB 1.970 31.624 29.700 -0.077 0.000 1.228 151 E HN 0.212 nan 8.360 nan 0.000 0.417 152 V N 5.278 125.183 119.914 -0.016 0.000 2.415 152 V HA 0.069 4.189 4.120 0.000 0.000 0.267 152 V C 1.458 177.524 176.094 -0.047 0.000 1.042 152 V CA 0.307 62.591 62.300 -0.026 0.000 1.000 152 V CB 0.390 32.207 31.823 -0.010 0.000 1.015 152 V HN 0.741 nan 8.190 nan 0.000 0.478 153 N N 2.999 121.662 118.700 -0.062 0.000 2.251 153 N HA -0.030 4.711 4.740 0.000 0.000 0.181 153 N C 0.609 176.091 175.510 -0.046 0.000 1.019 153 N CA 0.982 53.993 53.050 -0.064 0.000 0.862 153 N CB 0.442 38.880 38.487 -0.081 0.000 0.992 153 N HN 0.760 nan 8.380 nan 0.000 0.429 154 S N -0.540 115.136 115.700 -0.039 0.000 2.570 154 S HA 0.549 5.019 4.470 0.000 0.000 0.270 154 S C -1.084 173.499 174.600 -0.029 0.000 1.149 154 S CA -0.868 57.313 58.200 -0.031 0.000 0.837 154 S CB 2.289 65.471 63.200 -0.029 0.000 1.124 154 S HN -0.121 nan 8.310 nan 0.000 0.465 155 V N 1.706 121.604 119.914 -0.028 0.000 2.604 155 V HA 0.596 4.717 4.120 0.000 0.000 0.305 155 V C -0.517 175.556 176.094 -0.035 0.000 1.043 155 V CA -0.699 61.582 62.300 -0.032 0.000 0.888 155 V CB 1.570 33.375 31.823 -0.029 0.000 0.995 155 V HN 1.014 nan 8.190 nan 0.000 0.429 156 N N 1.577 120.250 118.700 -0.045 0.000 2.531 156 N HA 0.236 4.976 4.740 0.000 0.000 0.268 156 N C 0.774 176.242 175.510 -0.070 0.000 1.023 156 N CA -0.035 52.986 53.050 -0.048 0.000 0.896 156 N CB 1.404 39.866 38.487 -0.041 0.000 1.233 156 N HN 0.706 nan 8.380 nan 0.000 0.512 157 S N 2.073 117.735 115.700 -0.064 0.000 2.593 157 S HA 0.032 4.503 4.470 0.000 0.000 0.217 157 S C 1.028 175.579 174.600 -0.082 0.000 0.966 157 S CA -0.000 58.151 58.200 -0.081 0.000 0.914 157 S CB 0.011 63.178 63.200 -0.056 0.000 0.776 157 S HN 0.646 nan 8.310 nan 0.000 0.523 158 E N 1.196 121.358 120.200 -0.065 0.000 2.171 158 E HA -0.125 4.226 4.350 0.000 0.000 0.197 158 E C 1.750 178.310 176.600 -0.067 0.000 0.997 158 E CA 1.556 57.925 56.400 -0.051 0.000 0.810 158 E CB -0.370 29.308 29.700 -0.036 0.000 0.738 158 E HN 0.607 nan 8.360 nan 0.000 0.467 159 V N 1.094 120.941 119.914 -0.111 0.000 2.488 159 V HA -0.173 3.947 4.120 0.000 0.000 0.246 159 V C 2.273 178.254 176.094 -0.190 0.000 1.046 159 V CA 1.568 63.784 62.300 -0.140 0.000 1.053 159 V CB -0.684 31.015 31.823 -0.207 0.000 0.679 159 V HN 0.354 nan 8.190 nan 0.000 0.458 160 I N -2.323 118.100 120.570 -0.244 0.000 3.645 160 I HA 0.181 4.352 4.170 0.000 0.000 0.300 160 I C 2.131 178.210 176.117 -0.064 0.000 1.260 160 I CA 0.688 61.859 61.300 -0.215 0.000 1.365 160 I CB -0.271 37.545 38.000 -0.306 0.000 1.077 160 I HN 0.137 nan 8.210 nan 0.000 0.439 161 E N 2.287 122.457 120.200 -0.049 0.000 2.031 161 E HA -0.133 4.217 4.350 0.000 0.000 0.193 161 E C -0.540 176.074 176.600 0.023 0.000 0.994 161 E CA 1.865 58.260 56.400 -0.007 0.000 0.800 161 E CB -1.001 28.692 29.700 -0.010 0.000 0.752 161 E HN 0.445 nan 8.360 nan 0.000 0.447 162 P HA -0.179 nan 4.420 nan 0.000 0.216 162 P C 1.175 178.528 177.300 0.088 0.000 1.150 162 P CA 1.151 64.278 63.100 0.045 0.000 0.837 162 P CB 0.007 31.726 31.700 0.031 0.000 0.786 163 L N -1.588 119.687 121.223 0.087 0.000 2.046 163 L HA -0.184 4.156 4.340 0.000 0.000 0.208 163 L C 2.525 179.539 176.870 0.240 0.000 1.077 163 L CA 1.379 56.320 54.840 0.167 0.000 0.747 163 L CB -0.995 41.124 42.059 0.102 0.000 0.896 163 L HN -0.018 nan 8.230 nan 0.000 0.432 164 L N -0.340 120.966 121.223 0.140 0.000 2.012 164 L HA -0.265 4.075 4.340 0.000 0.000 0.210 164 L C 2.605 179.532 176.870 0.095 0.000 1.073 164 L CA 1.450 56.358 54.840 0.113 0.000 0.748 164 L CB -0.457 41.643 42.059 0.067 0.000 0.891 164 L HN 0.321 nan 8.230 nan 0.000 0.431 165 E N 0.090 120.338 120.200 0.080 0.000 2.130 165 E HA -0.246 4.104 4.350 0.000 0.000 0.196 165 E C 2.052 178.694 176.600 0.070 0.000 0.998 165 E CA 1.233 57.672 56.400 0.064 0.000 0.806 165 E CB 0.136 29.869 29.700 0.054 0.000 0.738 165 E HN 0.369 nan 8.360 nan 0.000 0.459 166 R N -1.532 119.039 120.500 0.118 0.000 2.317 166 R HA 0.103 4.443 4.340 0.000 0.000 0.208 166 R C 1.042 177.340 176.300 -0.004 0.000 0.914 166 R CA 0.538 56.702 56.100 0.106 0.000 1.060 166 R CB 0.798 31.233 30.300 0.227 0.000 1.015 166 R HN 0.289 nan 8.270 nan 0.000 0.498 167 G N 0.177 108.988 108.800 0.019 0.000 2.159 167 G HA2 -0.280 3.680 3.960 0.000 0.000 0.227 167 G HA3 -0.280 3.680 3.960 0.000 0.000 0.227 167 G C -0.161 174.674 174.900 -0.108 0.000 0.986 167 G CA -0.424 44.635 45.100 -0.069 0.000 0.651 167 G HN 0.248 nan 8.290 nan 0.000 0.523 168 Y N -0.222 120.103 120.300 0.040 0.000 2.314 168 Y HA 0.587 5.138 4.550 0.001 0.000 0.334 168 Y C 1.355 177.291 175.900 0.060 0.000 1.266 168 Y CA -0.221 57.910 58.100 0.051 0.000 1.391 168 Y CB 0.675 39.177 38.460 0.070 0.000 1.306 168 Y HN 0.099 nan 8.280 nan 0.000 0.558 169 I N 4.688 125.396 120.570 0.230 0.000 2.337 169 I HA 0.268 4.438 4.170 0.000 0.000 0.285 169 I C -2.506 173.723 176.117 0.186 0.000 1.041 169 I CA -2.217 59.178 61.300 0.158 0.000 1.199 169 I CB 0.906 38.966 38.000 0.099 0.000 1.370 169 I HN 0.276 nan 8.210 nan 0.000 0.470 170 P HA 0.115 nan 4.420 nan 0.000 0.271 170 P C -0.681 176.749 177.300 0.217 0.000 1.216 170 P CA -0.119 63.140 63.100 0.266 0.000 0.771 170 P CB 0.929 32.755 31.700 0.210 0.000 0.864 171 V N 5.760 125.819 119.914 0.243 0.000 2.350 171 V HA 0.363 4.483 4.120 0.000 0.000 0.285 171 V C 0.181 176.447 176.094 0.286 0.000 1.014 171 V CA -0.324 62.110 62.300 0.223 0.000 0.831 171 V CB 0.953 32.870 31.823 0.157 0.000 1.000 171 V HN 0.395 nan 8.190 nan 0.000 0.433 172 I N 4.573 125.299 120.570 0.259 0.000 2.362 172 I HA 0.418 4.588 4.170 0.000 0.000 0.289 172 I C 0.630 176.752 176.117 0.009 0.000 0.994 172 I CA -0.146 61.262 61.300 0.180 0.000 1.158 172 I CB 2.025 40.093 38.000 0.113 0.000 1.315 172 I HN 0.680 nan 8.210 nan 0.000 0.451 173 S N 2.906 118.555 115.700 -0.084 0.000 2.610 173 S HA 0.200 4.670 4.470 0.000 0.000 0.273 173 S C 0.910 175.389 174.600 -0.202 0.000 1.274 173 S CA -0.537 57.389 58.200 -0.456 0.000 1.023 173 S CB 1.500 64.559 63.200 -0.235 0.000 0.962 173 S HN 0.706 nan 8.310 nan 0.000 0.523 174 S N 0.334 115.909 115.700 -0.207 0.000 2.650 174 S HA 0.156 4.626 4.470 0.000 0.000 0.219 174 S C 0.302 174.898 174.600 -0.007 0.000 0.960 174 S CA -0.534 57.623 58.200 -0.071 0.000 0.925 174 S CB -0.616 62.554 63.200 -0.048 0.000 0.775 174 S HN 0.550 nan 8.310 nan 0.000 0.525 175 V N 2.025 121.937 119.914 -0.005 0.000 2.546 175 V HA 0.739 4.860 4.120 0.000 0.000 0.284 175 V C 0.327 176.453 176.094 0.053 0.000 1.050 175 V CA 0.013 62.334 62.300 0.036 0.000 0.981 175 V CB 0.736 32.571 31.823 0.020 0.000 0.990 175 V HN 0.622 nan 8.190 nan 0.000 0.474 176 A N 4.027 126.903 122.820 0.092 0.000 2.520 176 A HA 0.879 5.199 4.320 0.000 0.000 0.298 176 A C -0.289 177.381 177.584 0.144 0.000 1.051 176 A CA -0.294 51.797 52.037 0.090 0.000 0.690 176 A CB 1.546 20.583 19.000 0.062 0.000 1.281 176 A HN 1.283 nan 8.150 nan 0.000 0.402 177 A N 1.504 124.390 122.820 0.110 0.000 2.388 177 A HA 0.514 4.834 4.320 0.000 0.000 0.257 177 A C 0.284 177.952 177.584 0.141 0.000 1.095 177 A CA 0.194 52.317 52.037 0.143 0.000 0.791 177 A CB -0.215 18.834 19.000 0.082 0.000 1.029 177 A HN 0.991 nan 8.150 nan 0.000 0.489 178 D N 0.374 120.920 120.400 0.244 0.000 2.405 178 D HA -0.129 4.511 4.640 0.000 0.000 0.232 178 D C 1.339 177.682 176.300 0.071 0.000 1.240 178 D CA 1.131 55.218 54.000 0.145 0.000 0.881 178 D CB 0.503 41.508 40.800 0.341 0.000 1.222 178 D HN 0.700 nan 8.370 nan 0.000 0.482 179 E N 0.875 121.093 120.200 0.030 0.000 2.265 179 E HA -0.244 4.106 4.350 0.000 0.000 0.196 179 E C 0.507 177.130 176.600 0.038 0.000 0.996 179 E CA 0.838 57.252 56.400 0.023 0.000 0.832 179 E CB 0.043 29.745 29.700 0.003 0.000 0.756 179 E HN 0.421 nan 8.360 nan 0.000 0.491 180 N N -0.721 118.017 118.700 0.063 0.000 2.299 180 N HA 0.053 4.793 4.740 0.000 0.000 0.187 180 N C 0.982 176.525 175.510 0.055 0.000 1.099 180 N CA 0.885 53.969 53.050 0.058 0.000 0.867 180 N CB 1.405 39.935 38.487 0.071 0.000 0.974 180 N HN 0.344 nan 8.380 nan 0.000 0.477 181 G N 0.914 109.755 108.800 0.068 0.000 2.211 181 G HA2 -0.242 3.719 3.960 0.000 0.000 0.201 181 G HA3 -0.242 3.719 3.960 0.000 0.000 0.201 181 G C 0.055 174.979 174.900 0.041 0.000 0.997 181 G CA -0.273 44.855 45.100 0.047 0.000 0.652 181 G HN 0.372 nan 8.290 nan 0.000 0.500 182 Q N 2.095 121.944 119.800 0.081 0.000 2.297 182 Q HA 0.620 4.960 4.340 0.000 0.000 0.267 182 Q C 0.506 176.535 176.000 0.048 0.000 1.006 182 Q CA 0.273 56.078 55.803 0.003 0.000 0.896 182 Q CB 0.589 29.359 28.738 0.053 0.000 1.186 182 Q HN 0.295 nan 8.270 nan 0.000 0.392 183 S N 3.864 119.490 115.700 -0.124 0.000 2.562 183 S HA 0.364 4.834 4.470 0.000 0.000 0.281 183 S C -0.678 173.837 174.600 -0.141 0.000 1.333 183 S CA -0.058 58.107 58.200 -0.059 0.000 1.052 183 S CB 0.140 63.266 63.200 -0.124 0.000 0.884 183 S HN 0.498 nan 8.310 nan 0.000 0.506 184 F N 1.615 121.573 119.950 0.014 0.000 2.563 184 F HA 0.379 4.906 4.527 -0.000 0.000 0.316 184 F C 0.321 176.153 175.800 0.054 0.000 1.076 184 F CA -1.078 56.970 58.000 0.079 0.000 0.921 184 F CB 1.421 40.486 39.000 0.107 0.000 1.209 184 F HN 0.392 nan 8.300 nan 0.000 0.462 185 N N 3.431 122.263 118.700 0.221 0.000 2.437 185 N HA 0.393 5.133 4.740 0.000 0.000 0.243 185 N C -1.167 174.438 175.510 0.158 0.000 1.041 185 N CA -0.021 53.112 53.050 0.138 0.000 0.940 185 N CB 0.178 38.713 38.487 0.080 0.000 1.133 185 N HN 0.483 nan 8.380 nan 0.000 0.506 186 I N 1.858 122.503 120.570 0.125 0.000 2.460 186 I HA 0.234 4.405 4.170 0.000 0.000 0.298 186 I C 0.854 177.017 176.117 0.078 0.000 0.989 186 I CA -1.055 60.311 61.300 0.110 0.000 1.173 186 I CB 1.220 39.277 38.000 0.094 0.000 1.338 186 I HN 0.475 nan 8.210 nan 0.000 0.456 187 N N 4.000 122.748 118.700 0.080 0.000 2.411 187 N HA -0.024 4.716 4.740 0.000 0.000 0.261 187 N C 0.777 176.319 175.510 0.053 0.000 1.248 187 N CA 0.348 53.439 53.050 0.068 0.000 0.885 187 N CB 1.421 39.952 38.487 0.072 0.000 1.062 187 N HN 0.856 nan 8.380 nan 0.000 0.471 188 A N 4.065 126.910 122.820 0.042 0.000 2.014 188 A HA -0.123 4.198 4.320 0.000 0.000 0.218 188 A C 1.605 179.211 177.584 0.038 0.000 1.163 188 A CA 1.072 53.126 52.037 0.028 0.000 0.652 188 A CB -0.084 18.930 19.000 0.023 0.000 0.808 188 A HN 0.766 nan 8.150 nan 0.000 0.449 189 D N -0.251 120.175 120.400 0.042 0.000 2.092 189 D HA -0.152 4.488 4.640 0.000 0.000 0.193 189 D C 2.351 178.675 176.300 0.040 0.000 0.994 189 D CA 2.318 56.343 54.000 0.041 0.000 0.828 189 D CB -0.677 40.147 40.800 0.039 0.000 0.963 189 D HN 0.573 nan 8.370 nan 0.000 0.450 190 T N -0.957 113.624 114.554 0.044 0.000 2.867 190 T HA -0.079 4.271 4.350 0.000 0.000 0.268 190 T C 2.140 176.859 174.700 0.032 0.000 1.057 190 T CA 1.070 63.195 62.100 0.042 0.000 1.136 190 T CB -0.518 68.384 68.868 0.057 0.000 0.874 190 T HN -0.049 nan 8.240 nan 0.000 0.466 191 V N 2.276 122.209 119.914 0.032 0.000 2.295 191 V HA -0.064 4.056 4.120 0.000 0.000 0.246 191 V C 3.321 179.427 176.094 0.020 0.000 1.049 191 V CA 1.747 64.060 62.300 0.021 0.000 1.024 191 V CB -1.569 30.262 31.823 0.014 0.000 0.648 191 V HN 0.705 nan 8.190 nan 0.000 0.447 192 A N 0.552 123.389 122.820 0.029 0.000 1.892 192 A HA -0.184 4.136 4.320 0.000 0.000 0.218 192 A C 2.426 180.026 177.584 0.027 0.000 1.188 192 A CA 2.247 54.305 52.037 0.034 0.000 0.631 192 A CB -1.353 17.675 19.000 0.048 0.000 0.822 192 A HN 0.555 nan 8.150 nan 0.000 0.447 193 G N -0.691 108.123 108.800 0.025 0.000 2.418 193 G HA2 -0.180 3.780 3.960 0.000 0.000 0.217 193 G HA3 -0.180 3.780 3.960 0.000 0.000 0.217 193 G C 1.381 176.287 174.900 0.011 0.000 1.158 193 G CA 1.069 46.180 45.100 0.018 0.000 0.771 193 G HN 0.497 nan 8.290 nan 0.000 0.545 194 E N 0.575 120.781 120.200 0.009 0.000 2.107 194 E HA -0.016 4.334 4.350 0.000 0.000 0.191 194 E C 2.691 179.290 176.600 -0.003 0.000 0.982 194 E CA 0.159 56.560 56.400 0.001 0.000 0.809 194 E CB -0.232 29.467 29.700 -0.001 0.000 0.756 194 E HN 0.342 nan 8.360 nan 0.000 0.459 195 I N 1.474 122.043 120.570 -0.001 0.000 2.163 195 I HA -0.237 3.933 4.170 0.000 0.000 0.243 195 I C 2.406 178.522 176.117 -0.001 0.000 1.085 195 I CA 1.190 62.487 61.300 -0.006 0.000 1.347 195 I CB -1.465 36.535 38.000 -0.000 0.000 1.044 195 I HN -0.039 nan 8.210 nan 0.000 0.408 196 A N 1.130 123.954 122.820 0.007 0.000 1.873 196 A HA -0.218 4.102 4.320 0.000 0.000 0.218 196 A C 2.592 180.179 177.584 0.005 0.000 1.193 196 A CA 2.582 54.624 52.037 0.009 0.000 0.629 196 A CB -0.956 18.052 19.000 0.014 0.000 0.826 196 A HN 0.447 nan 8.150 nan 0.000 0.447 197 A N -0.444 122.378 122.820 0.002 0.000 1.933 197 A HA 0.157 4.477 4.320 0.000 0.000 0.218 197 A C 2.505 180.088 177.584 -0.003 0.000 1.175 197 A CA 2.188 54.225 52.037 -0.000 0.000 0.628 197 A CB -0.995 18.003 19.000 -0.002 0.000 0.814 197 A HN 1.127 nan 8.150 nan 0.000 0.444 198 A N -0.383 122.432 122.820 -0.007 0.000 1.902 198 A HA 0.024 4.344 4.320 0.000 0.000 0.217 198 A C 1.955 179.534 177.584 -0.010 0.000 1.181 198 A CA 1.392 53.421 52.037 -0.012 0.000 0.623 198 A CB -0.501 18.486 19.000 -0.021 0.000 0.818 198 A HN 0.461 nan 8.150 nan 0.000 0.443 199 L N -0.382 120.837 121.223 -0.007 0.000 2.599 199 L HA 0.041 4.382 4.340 0.000 0.000 0.230 199 L C 0.872 177.746 176.870 0.006 0.000 1.141 199 L CA 0.305 55.143 54.840 -0.002 0.000 0.877 199 L CB -0.679 41.380 42.059 0.000 0.000 1.009 199 L HN 0.651 nan 8.230 nan 0.000 0.447 200 N N 1.102 119.805 118.700 0.005 0.000 2.716 200 N HA -0.190 4.550 4.740 0.000 0.000 0.250 200 N C 0.288 175.808 175.510 0.016 0.000 1.033 200 N CA 0.095 53.152 53.050 0.010 0.000 0.727 200 N CB -0.100 38.394 38.487 0.011 0.000 0.950 200 N HN 0.388 nan 8.380 nan 0.000 0.541 201 A N 0.573 123.401 122.820 0.015 0.000 2.483 201 A HA 0.060 4.380 4.320 0.000 0.000 0.238 201 A C 1.213 178.810 177.584 0.022 0.000 1.070 201 A CA 0.528 52.575 52.037 0.017 0.000 0.770 201 A CB 0.480 19.487 19.000 0.012 0.000 1.008 201 A HN 0.641 nan 8.150 nan 0.000 0.497 202 E N 0.815 121.030 120.200 0.024 0.000 2.072 202 E HA -0.065 4.285 4.350 0.000 0.000 0.191 202 E C 0.091 176.697 176.600 0.011 0.000 0.985 202 E CA 1.665 58.086 56.400 0.034 0.000 0.801 202 E CB 0.017 29.750 29.700 0.054 0.000 0.750 202 E HN 0.613 nan 8.360 nan 0.000 0.452 203 K N -0.385 120.005 120.400 -0.017 0.000 2.469 203 K HA 0.388 4.709 4.320 0.000 0.000 0.254 203 K C -1.653 174.962 176.600 0.025 0.000 0.939 203 K CA -1.107 55.186 56.287 0.011 0.000 0.812 203 K CB 2.207 34.680 32.500 -0.045 0.000 1.301 203 K HN -0.002 nan 8.250 nan 0.000 0.433 204 L N 3.597 124.854 121.223 0.057 0.000 2.305 204 L HA 0.548 4.888 4.340 0.000 0.000 0.284 204 L C -1.409 175.515 176.870 0.091 0.000 1.013 204 L CA -0.257 54.614 54.840 0.052 0.000 0.819 204 L CB 0.935 43.015 42.059 0.035 0.000 1.227 204 L HN 0.567 nan 8.230 nan 0.000 0.417 205 I N 6.345 126.956 120.570 0.069 0.000 2.382 205 I HA 0.332 4.502 4.170 0.000 0.000 0.286 205 I C -0.788 175.371 176.117 0.069 0.000 1.002 205 I CA -0.547 60.799 61.300 0.077 0.000 1.135 205 I CB 1.567 39.574 38.000 0.011 0.000 1.288 205 I HN 0.469 nan 8.210 nan 0.000 0.448 206 L N 7.156 128.423 121.223 0.073 0.000 2.255 206 L HA 0.436 4.776 4.340 0.000 0.000 0.289 206 L C -0.331 176.574 176.870 0.057 0.000 1.046 206 L CA -0.574 54.303 54.840 0.062 0.000 0.816 206 L CB 0.684 42.773 42.059 0.049 0.000 1.197 206 L HN 0.438 nan 8.230 nan 0.000 0.427 207 L N 4.385 125.646 121.223 0.063 0.000 2.385 207 L HA 0.259 4.599 4.340 0.000 0.000 0.281 207 L C 0.831 177.717 176.870 0.027 0.000 1.106 207 L CA 0.052 54.925 54.840 0.054 0.000 0.856 207 L CB 0.658 42.770 42.059 0.089 0.000 1.186 207 L HN 0.711 nan 8.230 nan 0.000 0.453 208 T N -2.194 112.372 114.554 0.020 0.000 2.883 208 T HA 0.350 4.701 4.350 0.000 0.000 0.284 208 T C 0.083 174.782 174.700 -0.001 0.000 1.041 208 T CA -0.863 61.240 62.100 0.006 0.000 1.007 208 T CB 1.863 70.737 68.868 0.009 0.000 1.220 208 T HN 0.320 nan 8.240 nan 0.000 0.552 209 D N 1.197 121.592 120.400 -0.009 0.000 2.587 209 D HA 0.277 4.917 4.640 0.000 0.000 0.233 209 D C 0.389 176.684 176.300 -0.008 0.000 1.213 209 D CA 0.024 54.016 54.000 -0.012 0.000 0.827 209 D CB 0.076 40.863 40.800 -0.022 0.000 1.006 209 D HN 0.806 nan 8.370 nan 0.000 0.490 210 T N -3.811 110.742 114.554 -0.002 0.000 2.883 210 T HA 0.393 4.743 4.350 0.000 0.000 0.296 210 T C 0.915 175.620 174.700 0.007 0.000 1.117 210 T CA -0.825 61.275 62.100 0.000 0.000 1.006 210 T CB 2.109 70.977 68.868 0.000 0.000 1.191 210 T HN -0.180 nan 8.240 nan 0.000 0.508 211 R N 0.335 120.839 120.500 0.007 0.000 2.307 211 R HA 0.402 4.742 4.340 0.000 0.000 0.199 211 R C 1.385 177.695 176.300 0.017 0.000 1.000 211 R CA 0.685 56.792 56.100 0.012 0.000 1.023 211 R CB -0.415 29.890 30.300 0.010 0.000 0.908 211 R HN 1.031 nan 8.270 nan 0.000 0.473 212 G N 0.859 109.669 108.800 0.017 0.000 2.255 212 G HA2 -0.121 3.840 3.960 0.000 0.000 0.216 212 G HA3 -0.121 3.840 3.960 0.000 0.000 0.216 212 G C -1.089 173.819 174.900 0.014 0.000 1.307 212 G CA -0.964 44.148 45.100 0.021 0.000 1.162 212 G HN 0.049 nan 8.290 nan 0.000 0.494 213 I N 1.690 122.268 120.570 0.013 0.000 2.339 213 I HA 0.460 4.631 4.170 0.000 0.000 0.290 213 I C 0.203 176.325 176.117 0.008 0.000 0.994 213 I CA -0.515 60.789 61.300 0.008 0.000 1.191 213 I CB 1.290 39.293 38.000 0.006 0.000 1.343 213 I HN 0.328 nan 8.210 nan 0.000 0.458 214 L N 5.935 127.162 121.223 0.006 0.000 2.312 214 L HA 0.320 4.660 4.340 0.000 0.000 0.281 214 L C 1.347 178.219 176.870 0.004 0.000 1.070 214 L CA -0.240 54.603 54.840 0.005 0.000 0.805 214 L CB 1.528 43.589 42.059 0.004 0.000 1.174 214 L HN 0.647 nan 8.230 nan 0.000 0.434 215 E N 1.176 121.378 120.200 0.005 0.000 2.028 215 E HA -0.169 4.182 4.350 0.000 0.000 0.191 215 E C 0.206 176.807 176.600 0.002 0.000 0.988 215 E CA 1.049 57.451 56.400 0.004 0.000 0.799 215 E CB 0.381 30.083 29.700 0.004 0.000 0.755 215 E HN 0.563 nan 8.360 nan 0.000 0.447 216 D N -0.889 119.513 120.400 0.002 0.000 2.381 216 D HA 0.094 4.734 4.640 0.000 0.000 0.235 216 D C -1.844 174.457 176.300 0.001 0.000 1.068 216 D CA -2.325 51.676 54.000 0.001 0.000 0.832 216 D CB 1.716 42.517 40.800 0.002 0.000 1.101 216 D HN -0.057 nan 8.370 nan 0.000 0.515 217 P HA -0.157 nan 4.420 nan 0.000 0.216 217 P C 1.193 178.492 177.300 -0.002 0.000 1.153 217 P CA 1.428 64.527 63.100 -0.001 0.000 0.848 217 P CB 0.190 31.888 31.700 -0.003 0.000 0.787 218 K N 0.536 120.935 120.400 -0.002 0.000 2.360 218 K HA -0.122 4.198 4.320 0.000 0.000 0.201 218 K C 1.667 178.267 176.600 -0.001 0.000 1.046 218 K CA 1.090 57.376 56.287 -0.002 0.000 0.940 218 K CB -0.982 31.517 32.500 -0.002 0.000 0.748 218 K HN 0.170 nan 8.250 nan 0.000 0.465 219 R N 0.332 120.832 120.500 0.000 0.000 2.335 219 R HA 0.191 4.532 4.340 0.000 0.000 0.302 219 R C -2.335 173.967 176.300 0.003 0.000 1.147 219 R CA -2.083 54.018 56.100 0.002 0.000 1.111 219 R CB 1.324 31.626 30.300 0.002 0.000 1.122 219 R HN 0.055 nan 8.270 nan 0.000 0.557 220 P HA -0.097 nan 4.420 nan 0.000 0.236 220 P C -0.316 176.987 177.300 0.005 0.000 1.172 220 P CA 0.831 63.933 63.100 0.003 0.000 0.759 220 P CB 0.362 32.063 31.700 0.002 0.000 0.843 221 E N -1.532 118.671 120.200 0.006 0.000 2.569 221 E HA 0.091 4.442 4.350 0.000 0.000 0.205 221 E C 0.461 177.066 176.600 0.008 0.000 1.006 221 E CA -0.137 56.267 56.400 0.008 0.000 0.985 221 E CB -0.931 28.773 29.700 0.007 0.000 1.060 221 E HN 0.061 nan 8.360 nan 0.000 0.460 222 S N 0.234 115.938 115.700 0.007 0.000 2.602 222 S HA 0.201 4.671 4.470 0.000 0.000 0.246 222 S C 0.419 175.025 174.600 0.009 0.000 1.009 222 S CA -0.776 57.428 58.200 0.008 0.000 1.052 222 S CB -0.615 62.588 63.200 0.006 0.000 0.778 222 S HN 0.316 nan 8.310 nan 0.000 0.455 223 L N 2.283 123.513 121.223 0.011 0.000 2.559 223 L HA 0.301 4.641 4.340 0.000 0.000 0.274 223 L C -0.287 176.592 176.870 0.015 0.000 1.205 223 L CA 0.308 55.156 54.840 0.014 0.000 0.907 223 L CB -0.056 42.013 42.059 0.017 0.000 1.153 223 L HN 0.377 nan 8.230 nan 0.000 0.490 224 I N 8.661 129.239 120.570 0.014 0.000 2.322 224 I HA 0.162 4.332 4.170 0.000 0.000 0.292 224 I C -1.380 174.748 176.117 0.019 0.000 1.060 224 I CA -1.444 59.864 61.300 0.014 0.000 1.309 224 I CB 0.755 38.760 38.000 0.009 0.000 1.415 224 I HN 0.624 nan 8.210 nan 0.000 0.492 225 P HA -0.064 nan 4.420 nan 0.000 0.216 225 P C 0.171 177.488 177.300 0.029 0.000 1.153 225 P CA 0.929 64.050 63.100 0.034 0.000 0.844 225 P CB 0.262 31.985 31.700 0.038 0.000 0.787 226 R N -0.466 120.044 120.500 0.017 0.000 2.621 226 R HA 0.623 4.963 4.340 0.000 0.000 0.284 226 R C -1.601 174.697 176.300 -0.004 0.000 0.998 226 R CA -0.628 55.474 56.100 0.004 0.000 0.895 226 R CB 0.986 31.293 30.300 0.012 0.000 1.195 226 R HN -0.036 nan 8.270 nan 0.000 0.450 227 L N 2.808 124.021 121.223 -0.016 0.000 2.376 227 L HA 0.529 4.869 4.340 0.000 0.000 0.258 227 L C -0.681 176.177 176.870 -0.021 0.000 1.013 227 L CA -1.134 53.697 54.840 -0.015 0.000 0.822 227 L CB 2.377 44.428 42.059 -0.015 0.000 1.388 227 L HN 0.807 nan 8.230 nan 0.000 0.413 228 N N 0.314 119.005 118.700 -0.014 0.000 2.741 228 N HA 0.473 5.213 4.740 0.000 0.000 0.310 228 N C 0.571 176.073 175.510 -0.014 0.000 1.295 228 N CA -0.742 52.299 53.050 -0.016 0.000 0.893 228 N CB 0.650 39.131 38.487 -0.010 0.000 1.247 228 N HN 0.518 nan 8.380 nan 0.000 0.596 229 I N -0.342 120.221 120.570 -0.012 0.000 2.058 229 I HA -0.141 4.029 4.170 0.000 0.000 0.235 229 I C -0.712 175.401 176.117 -0.007 0.000 1.053 229 I CA 1.385 62.679 61.300 -0.010 0.000 1.313 229 I CB -1.248 36.746 38.000 -0.009 0.000 1.039 229 I HN 0.508 nan 8.210 nan 0.000 0.396 230 P HA -0.208 nan 4.420 nan 0.000 0.216 230 P C 1.461 178.759 177.300 -0.003 0.000 1.150 230 P CA 1.675 64.772 63.100 -0.003 0.000 0.843 230 P CB -0.133 31.566 31.700 -0.003 0.000 0.787 231 Q N -0.259 119.538 119.800 -0.004 0.000 2.050 231 Q HA -0.105 4.235 4.340 0.000 0.000 0.202 231 Q C 2.487 178.485 176.000 -0.003 0.000 0.980 231 Q CA 1.886 57.687 55.803 -0.003 0.000 0.840 231 Q CB -0.502 28.234 28.738 -0.004 0.000 0.898 231 Q HN 0.247 nan 8.270 nan 0.000 0.424 232 S N 0.426 116.123 115.700 -0.005 0.000 2.359 232 S HA -0.133 4.338 4.470 0.000 0.000 0.224 232 S C 1.774 176.372 174.600 -0.003 0.000 1.035 232 S CA 0.880 59.078 58.200 -0.005 0.000 1.018 232 S CB -0.164 63.032 63.200 -0.008 0.000 0.876 232 S HN 0.282 nan 8.310 nan 0.000 0.448 233 R N 1.184 121.683 120.500 -0.002 0.000 2.091 233 R HA -0.056 4.285 4.340 0.000 0.000 0.238 233 R C 2.210 178.509 176.300 -0.000 0.000 1.136 233 R CA 1.150 57.249 56.100 -0.001 0.000 0.959 233 R CB -0.585 29.715 30.300 -0.001 0.000 0.856 233 R HN 0.545 nan 8.270 nan 0.000 0.437 234 E N 0.591 120.791 120.200 -0.001 0.000 2.208 234 E HA -0.065 4.286 4.350 0.000 0.000 0.193 234 E C 2.113 178.713 176.600 0.000 0.000 0.988 234 E CA 0.352 56.752 56.400 -0.000 0.000 0.828 234 E CB 0.094 29.794 29.700 -0.000 0.000 0.763 234 E HN 0.272 nan 8.360 nan 0.000 0.478 235 L N 0.459 121.681 121.223 -0.000 0.000 2.056 235 L HA -0.188 4.152 4.340 0.000 0.000 0.207 235 L C 2.429 179.299 176.870 0.000 0.000 1.078 235 L CA 0.867 55.707 54.840 0.000 0.000 0.749 235 L CB -0.358 41.701 42.059 -0.000 0.000 0.901 235 L HN 0.184 nan 8.230 nan 0.000 0.433 236 I N 0.152 120.723 120.570 0.001 0.000 2.179 236 I HA -0.287 3.883 4.170 0.000 0.000 0.242 236 I C 2.739 178.856 176.117 0.001 0.000 1.088 236 I CA 1.332 62.633 61.300 0.001 0.000 1.357 236 I CB -0.444 37.558 38.000 0.003 0.000 1.051 236 I HN 0.194 nan 8.210 nan 0.000 0.409 237 A N -0.303 122.518 122.820 0.001 0.000 2.067 237 A HA -0.187 4.133 4.320 0.000 0.000 0.219 237 A C 2.119 179.703 177.584 0.001 0.000 1.158 237 A CA 1.260 53.298 52.037 0.001 0.000 0.661 237 A CB -0.404 18.597 19.000 0.001 0.000 0.801 237 A HN 0.515 nan 8.150 nan 0.000 0.452 238 Q N -1.939 117.861 119.800 0.001 0.000 2.319 238 Q HA 0.269 4.609 4.340 0.000 0.000 0.202 238 Q C 1.202 177.202 176.000 -0.000 0.000 0.896 238 Q CA 0.348 56.151 55.803 0.000 0.000 0.942 238 Q CB 0.288 29.026 28.738 0.000 0.000 1.083 238 Q HN 0.813 nan 8.270 nan 0.000 0.510 239 G N 0.944 109.744 108.800 -0.000 0.000 2.184 239 G HA2 -0.326 3.634 3.960 0.000 0.000 0.264 239 G HA3 -0.326 3.634 3.960 0.000 0.000 0.264 239 G C 0.796 175.695 174.900 -0.001 0.000 0.975 239 G CA 0.503 45.602 45.100 -0.001 0.000 0.642 239 G HN 0.398 nan 8.290 nan 0.000 0.536 240 I N 0.119 120.688 120.570 -0.001 0.000 2.286 240 I HA -0.051 4.119 4.170 0.000 0.000 0.248 240 I C 1.294 177.411 176.117 -0.001 0.000 1.115 240 I CA 1.072 62.371 61.300 -0.001 0.000 1.392 240 I CB -0.104 37.897 38.000 0.000 0.000 1.065 240 I HN 0.109 nan 8.210 nan 0.000 0.418 241 V N 1.312 121.225 119.914 -0.001 0.000 2.383 241 V HA 0.592 4.712 4.120 0.000 0.000 0.275 241 V C 0.435 176.528 176.094 -0.001 0.000 1.036 241 V CA -0.173 62.127 62.300 -0.001 0.000 0.889 241 V CB 0.777 32.600 31.823 0.000 0.000 0.985 241 V HN 0.330 nan 8.190 nan 0.000 0.459 242 G N 2.343 111.141 108.800 -0.003 0.000 2.766 242 G HA2 0.684 4.644 3.960 0.000 0.000 0.288 242 G HA3 0.684 4.644 3.960 0.000 0.000 0.288 242 G C 0.296 175.191 174.900 -0.008 0.000 1.408 242 G CA 0.224 45.321 45.100 -0.005 0.000 0.852 242 G HN 1.220 nan 8.290 nan 0.000 0.487 243 G N -0.209 108.585 108.800 -0.011 0.000 2.685 243 G HA2 0.033 3.993 3.960 0.000 0.000 0.329 243 G HA3 0.033 3.993 3.960 0.000 0.000 0.329 243 G C 1.437 176.329 174.900 -0.014 0.000 1.271 243 G CA 1.221 46.311 45.100 -0.016 0.000 1.003 243 G HN 2.005 nan 8.290 nan 0.000 0.549 244 G N -1.021 107.767 108.800 -0.020 0.000 2.985 244 G HA2 0.318 4.278 3.960 0.000 0.000 0.209 244 G HA3 0.318 4.278 3.960 0.000 0.000 0.209 244 G C 1.456 176.351 174.900 -0.008 0.000 1.165 244 G CA 1.498 46.588 45.100 -0.017 0.000 0.776 244 G HN 0.566 nan 8.290 nan 0.000 0.541 245 M N 0.422 120.018 119.600 -0.006 0.000 2.334 245 M HA 0.296 4.776 4.480 0.000 0.000 0.266 245 M C 2.184 178.486 176.300 0.004 0.000 1.082 245 M CA 0.792 56.091 55.300 -0.001 0.000 1.141 245 M CB -0.308 32.291 32.600 -0.002 0.000 1.380 245 M HN 0.193 nan 8.290 nan 0.000 0.440 246 I N 1.263 121.835 120.570 0.004 0.000 2.087 246 I HA -0.290 3.880 4.170 0.000 0.000 0.240 246 I C -0.560 175.566 176.117 0.015 0.000 1.054 246 I CA 1.774 63.079 61.300 0.009 0.000 1.311 246 I CB -2.184 35.821 38.000 0.009 0.000 1.024 246 I HN 0.222 nan 8.210 nan 0.000 0.402 247 P HA -0.181 nan 4.420 nan 0.000 0.216 247 P C 1.372 178.687 177.300 0.026 0.000 1.150 247 P CA 1.694 64.812 63.100 0.030 0.000 0.837 247 P CB -0.087 31.634 31.700 0.037 0.000 0.786 248 K N -0.342 120.070 120.400 0.019 0.000 2.026 248 K HA -0.066 4.254 4.320 0.000 0.000 0.208 248 K C 2.158 178.766 176.600 0.015 0.000 1.048 248 K CA 1.204 57.502 56.287 0.018 0.000 0.929 248 K CB -0.769 31.740 32.500 0.015 0.000 0.713 248 K HN -0.053 nan 8.250 nan 0.000 0.439 249 V N 1.981 121.901 119.914 0.010 0.000 2.343 249 V HA -0.266 3.854 4.120 0.000 0.000 0.247 249 V C 1.637 177.735 176.094 0.007 0.000 1.051 249 V CA 1.908 64.212 62.300 0.006 0.000 1.036 249 V CB -0.446 31.379 31.823 0.003 0.000 0.654 249 V HN 0.305 nan 8.190 nan 0.000 0.451 250 D N -0.545 119.862 120.400 0.012 0.000 2.123 250 D HA -0.199 4.441 4.640 0.000 0.000 0.196 250 D C 2.214 178.522 176.300 0.014 0.000 0.992 250 D CA 1.796 55.804 54.000 0.013 0.000 0.833 250 D CB -0.601 40.211 40.800 0.020 0.000 0.954 250 D HN 0.571 nan 8.370 nan 0.000 0.455 251 C N 0.286 119.597 119.300 0.019 0.000 2.425 251 C HA -0.156 4.304 4.460 0.000 0.000 0.277 251 C C 3.043 178.040 174.990 0.012 0.000 1.280 251 C CA 0.697 59.727 59.018 0.020 0.000 1.744 251 C CB -1.182 26.575 27.740 0.027 0.000 1.989 251 C HN 0.402 nan 8.230 nan 0.000 0.491 252 C N 0.732 120.037 119.300 0.008 0.000 2.432 252 C HA -0.039 4.422 4.460 0.000 0.000 0.277 252 C C 2.517 177.504 174.990 -0.006 0.000 1.249 252 C CA 1.436 60.453 59.018 -0.001 0.000 1.725 252 C CB -1.420 26.315 27.740 -0.008 0.000 2.028 252 C HN 0.653 nan 8.230 nan 0.000 0.477 253 I N 0.226 120.793 120.570 -0.005 0.000 2.163 253 I HA -0.226 3.944 4.170 0.000 0.000 0.243 253 I C 2.928 179.043 176.117 -0.004 0.000 1.085 253 I CA 1.464 62.760 61.300 -0.006 0.000 1.347 253 I CB -0.564 37.434 38.000 -0.004 0.000 1.044 253 I HN 0.307 nan 8.210 nan 0.000 0.408 254 R N 0.013 120.512 120.500 -0.001 0.000 2.120 254 R HA -0.155 4.185 4.340 0.000 0.000 0.234 254 R C 2.475 178.774 176.300 -0.002 0.000 1.123 254 R CA 1.626 57.726 56.100 -0.001 0.000 0.975 254 R CB -0.164 30.137 30.300 0.002 0.000 0.866 254 R HN 0.244 nan 8.270 nan 0.000 0.446 255 S N 0.303 116.003 115.700 0.000 0.000 2.377 255 S HA 0.021 4.491 4.470 0.000 0.000 0.223 255 S C 1.982 176.581 174.600 -0.002 0.000 1.030 255 S CA 0.476 58.676 58.200 0.000 0.000 0.970 255 S CB 0.002 63.204 63.200 0.004 0.000 0.830 255 S HN 0.247 nan 8.310 nan 0.000 0.473 256 L N 1.222 122.442 121.223 -0.006 0.000 2.083 256 L HA -0.077 4.264 4.340 0.000 0.000 0.209 256 L C 2.808 179.675 176.870 -0.005 0.000 1.083 256 L CA 1.285 56.120 54.840 -0.008 0.000 0.752 256 L CB -0.594 41.456 42.059 -0.015 0.000 0.899 256 L HN 0.371 nan 8.230 nan 0.000 0.433 257 A N -0.785 122.031 122.820 -0.005 0.000 2.067 257 A HA -0.199 4.121 4.320 0.000 0.000 0.219 257 A C 2.093 179.675 177.584 -0.004 0.000 1.158 257 A CA 1.212 53.246 52.037 -0.005 0.000 0.661 257 A CB -0.320 18.677 19.000 -0.005 0.000 0.801 257 A HN 0.507 nan 8.150 nan 0.000 0.452 258 Q N -1.816 117.982 119.800 -0.003 0.000 2.403 258 Q HA 0.272 4.612 4.340 0.000 0.000 0.203 258 Q C 1.023 177.023 176.000 -0.000 0.000 0.932 258 Q CA 0.392 56.193 55.803 -0.003 0.000 0.945 258 Q CB 0.263 28.998 28.738 -0.004 0.000 1.045 258 Q HN 0.831 nan 8.270 nan 0.000 0.511 259 G N -0.051 108.750 108.800 0.001 0.000 2.192 259 G HA2 -0.202 3.758 3.960 0.000 0.000 0.193 259 G HA3 -0.202 3.758 3.960 0.000 0.000 0.193 259 G C 0.100 175.004 174.900 0.008 0.000 0.999 259 G CA -0.316 44.787 45.100 0.004 0.000 0.659 259 G HN 0.165 nan 8.290 nan 0.000 0.503 260 V N 1.178 121.095 119.914 0.006 0.000 2.585 260 V HA 0.212 4.332 4.120 0.000 0.000 0.296 260 V C 1.959 178.058 176.094 0.008 0.000 1.035 260 V CA 0.948 63.253 62.300 0.009 0.000 1.084 260 V CB 1.160 32.987 31.823 0.006 0.000 0.953 260 V HN 0.430 nan 8.190 nan 0.000 0.483 261 R N 2.844 123.355 120.500 0.019 0.000 2.073 261 R HA 0.137 4.477 4.340 0.000 0.000 0.234 261 R C 0.587 176.892 176.300 0.008 0.000 1.134 261 R CA 1.443 57.559 56.100 0.026 0.000 0.952 261 R CB 0.037 30.371 30.300 0.056 0.000 0.850 261 R HN 0.899 nan 8.270 nan 0.000 0.433 262 A N -1.269 121.547 122.820 -0.005 0.000 2.547 262 A HA 0.767 5.087 4.320 0.000 0.000 0.297 262 A C -1.611 175.909 177.584 -0.108 0.000 1.056 262 A CA -0.479 51.509 52.037 -0.081 0.000 0.688 262 A CB 1.791 20.741 19.000 -0.084 0.000 1.282 262 A HN 0.210 nan 8.150 nan 0.000 0.400 263 A N 1.899 124.604 122.820 -0.192 0.000 2.342 263 A HA 0.797 5.117 4.320 0.000 0.000 0.323 263 A C -0.819 176.606 177.584 -0.264 0.000 1.125 263 A CA -0.490 51.471 52.037 -0.127 0.000 0.785 263 A CB 0.765 19.729 19.000 -0.060 0.000 1.221 263 A HN 0.843 nan 8.150 nan 0.000 0.463 264 H N 2.097 121.160 119.070 -0.012 0.000 2.547 264 H HA 0.389 4.945 4.556 0.000 0.000 0.342 264 H C -1.147 174.179 175.328 -0.002 0.000 1.048 264 H CA -0.265 55.778 56.048 -0.009 0.000 1.204 264 H CB 1.658 31.406 29.762 -0.023 0.000 1.493 264 H HN 0.517 nan 8.280 nan 0.000 0.511 265 I N 5.996 126.624 120.570 0.096 0.000 2.330 265 I HA 0.223 4.393 4.170 0.000 0.000 0.286 265 I C 0.513 176.669 176.117 0.066 0.000 1.025 265 I CA -0.258 61.081 61.300 0.064 0.000 1.197 265 I CB 0.380 38.401 38.000 0.034 0.000 1.358 265 I HN 0.401 nan 8.210 nan 0.000 0.467 266 I N 1.816 122.422 120.570 0.061 0.000 3.067 266 I HA 0.578 4.749 4.170 0.000 0.000 0.312 266 I C -0.624 175.512 176.117 0.031 0.000 1.073 266 I CA -0.804 60.524 61.300 0.047 0.000 1.016 266 I CB 2.184 40.207 38.000 0.038 0.000 1.227 266 I HN 0.204 nan 8.210 nan 0.000 0.456 267 D N 2.614 123.029 120.400 0.024 0.000 2.453 267 D HA 0.256 4.897 4.640 0.000 0.000 0.223 267 D C 1.078 177.389 176.300 0.018 0.000 1.183 267 D CA -0.010 54.001 54.000 0.018 0.000 0.933 267 D CB 1.254 42.063 40.800 0.015 0.000 1.038 267 D HN 0.822 nan 8.370 nan 0.000 0.513 268 G N 3.109 111.921 108.800 0.019 0.000 2.708 268 G HA2 -0.189 3.771 3.960 0.000 0.000 0.210 268 G HA3 -0.189 3.771 3.960 0.000 0.000 0.210 268 G C 1.393 176.301 174.900 0.014 0.000 1.141 268 G CA 0.003 45.117 45.100 0.025 0.000 0.788 268 G HN 0.429 nan 8.290 nan 0.000 0.531 269 R N -0.340 120.164 120.500 0.007 0.000 2.307 269 R HA 0.174 4.515 4.340 0.000 0.000 0.199 269 R C 0.821 177.122 176.300 0.002 0.000 1.000 269 R CA 0.072 56.173 56.100 0.002 0.000 1.023 269 R CB -0.090 30.210 30.300 -0.001 0.000 0.908 269 R HN 0.570 nan 8.270 nan 0.000 0.473 270 I N -0.489 120.085 120.570 0.007 0.000 2.404 270 I HA 0.436 4.606 4.170 0.000 0.000 0.293 270 I C -2.722 173.397 176.117 0.004 0.000 0.992 270 I CA -3.090 58.215 61.300 0.008 0.000 1.149 270 I CB 1.831 39.840 38.000 0.015 0.000 1.315 270 I HN -0.286 nan 8.210 nan 0.000 0.446 271 P HA 0.041 nan 4.420 nan 0.000 0.262 271 P C -0.675 176.641 177.300 0.026 0.000 1.182 271 P CA 0.645 63.716 63.100 -0.048 0.000 0.761 271 P CB 0.041 31.740 31.700 -0.001 0.000 0.795 272 H N 0.756 119.821 119.070 -0.009 0.000 2.936 272 H HA -0.216 4.340 4.556 0.000 0.000 0.276 272 H C 1.478 176.793 175.328 -0.022 0.000 1.216 272 H CA 0.673 56.706 56.048 -0.025 0.000 1.132 272 H CB -1.740 27.992 29.762 -0.049 0.000 1.303 272 H HN 0.573 nan 8.280 nan 0.000 0.370 273 A N 0.841 123.694 122.820 0.055 0.000 1.940 273 A HA -0.239 4.081 4.320 0.000 0.000 0.221 273 A C 2.619 180.213 177.584 0.017 0.000 1.190 273 A CA 2.058 54.114 52.037 0.032 0.000 0.647 273 A CB -0.611 18.402 19.000 0.023 0.000 0.821 273 A HN 0.431 nan 8.150 nan 0.000 0.457 274 L N -1.027 120.212 121.223 0.027 0.000 1.994 274 L HA -0.192 4.149 4.340 0.000 0.000 0.208 274 L C 2.650 179.523 176.870 0.005 0.000 1.071 274 L CA 1.364 56.206 54.840 0.003 0.000 0.745 274 L CB -0.532 41.544 42.059 0.029 0.000 0.892 274 L HN 0.404 nan 8.230 nan 0.000 0.431 275 L N -1.033 120.231 121.223 0.069 0.000 2.093 275 L HA -0.224 4.116 4.340 0.000 0.000 0.208 275 L C 2.564 179.472 176.870 0.063 0.000 1.085 275 L CA 0.545 55.460 54.840 0.126 0.000 0.755 275 L CB -0.430 41.630 42.059 0.001 0.000 0.904 275 L HN 0.263 nan 8.230 nan 0.000 0.435 276 L N 0.210 121.441 121.223 0.013 0.000 2.042 276 L HA -0.231 4.109 4.340 0.000 0.000 0.210 276 L C 2.581 179.420 176.870 -0.050 0.000 1.076 276 L CA 1.761 56.591 54.840 -0.017 0.000 0.749 276 L CB -1.006 41.054 42.059 0.000 0.000 0.893 276 L HN 0.289 nan 8.230 nan 0.000 0.432 277 E N -0.191 119.960 120.200 -0.081 0.000 2.028 277 E HA -0.150 4.200 4.350 0.000 0.000 0.190 277 E C 2.153 178.631 176.600 -0.204 0.000 0.984 277 E CA 1.189 57.502 56.400 -0.146 0.000 0.800 277 E CB -0.130 29.437 29.700 -0.221 0.000 0.758 277 E HN 0.290 nan 8.360 nan 0.000 0.448 278 I N -0.111 120.281 120.570 -0.297 0.000 2.202 278 I HA -0.184 3.986 4.170 0.000 0.000 0.242 278 I C 1.526 177.357 176.117 -0.476 0.000 1.091 278 I CA 1.386 62.392 61.300 -0.490 0.000 1.368 278 I CB -0.922 36.575 38.000 -0.838 0.000 1.058 278 I HN 0.100 nan 8.210 nan 0.000 0.410 279 F N 0.213 120.089 119.950 -0.123 0.000 2.653 279 F HA 0.190 4.717 4.527 0.000 0.000 0.304 279 F C 0.778 176.107 175.800 -0.785 0.000 1.092 279 F CA -0.029 57.706 58.000 -0.442 0.000 1.279 279 F CB 0.144 38.977 39.000 -0.278 0.000 1.044 279 F HN -0.132 nan 8.300 nan 0.000 0.564 280 T N -1.370 112.999 114.554 -0.308 0.000 2.887 280 T HA 0.231 4.582 4.350 0.000 0.000 0.292 280 T C -0.203 174.470 174.700 -0.046 0.000 1.087 280 T CA -0.621 61.353 62.100 -0.209 0.000 1.009 280 T CB 1.998 70.807 68.868 -0.099 0.000 1.203 280 T HN -0.184 nan 8.240 nan 0.000 0.518 281 D N 0.767 121.180 120.400 0.022 0.000 2.388 281 D HA 0.359 4.999 4.640 0.000 0.000 0.221 281 D C 0.568 176.895 176.300 0.045 0.000 1.133 281 D CA -0.158 53.887 54.000 0.074 0.000 0.831 281 D CB 0.113 40.979 40.800 0.109 0.000 0.962 281 D HN 0.618 nan 8.370 nan 0.000 0.502 282 A N 0.342 123.174 122.820 0.019 0.000 2.445 282 A HA 0.489 4.809 4.320 0.000 0.000 0.242 282 A C 1.236 178.834 177.584 0.024 0.000 1.075 282 A CA -0.050 51.997 52.037 0.016 0.000 0.777 282 A CB 0.409 19.411 19.000 0.003 0.000 1.013 282 A HN 0.163 nan 8.150 nan 0.000 0.493 283 G N 1.761 110.576 108.800 0.025 0.000 3.343 283 G HA2 0.383 4.343 3.960 0.000 0.000 0.264 283 G HA3 0.383 4.343 3.960 0.000 0.000 0.264 283 G C 0.601 175.517 174.900 0.026 0.000 0.884 283 G CA 0.150 45.268 45.100 0.030 0.000 1.916 283 G HN 0.856 nan 8.290 nan 0.000 0.618 284 I N -1.055 119.530 120.570 0.025 0.000 3.793 284 I HA 0.377 4.547 4.170 0.000 0.000 0.315 284 I C 0.581 176.717 176.117 0.032 0.000 1.275 284 I CA -0.064 61.249 61.300 0.023 0.000 1.214 284 I CB -0.873 37.135 38.000 0.014 0.000 1.018 284 I HN 0.221 nan 8.210 nan 0.000 0.439 285 G N 0.305 109.133 108.800 0.047 0.000 2.428 285 G HA2 0.407 4.367 3.960 0.000 0.000 0.304 285 G HA3 0.407 4.367 3.960 0.000 0.000 0.304 285 G C -1.509 173.433 174.900 0.069 0.000 1.303 285 G CA -0.422 44.714 45.100 0.059 0.000 0.825 285 G HN 0.063 nan 8.290 nan 0.000 0.484 286 T N 1.333 115.925 114.554 0.064 0.000 2.779 286 T HA 0.547 4.897 4.350 0.000 0.000 0.280 286 T C 0.069 174.783 174.700 0.023 0.000 0.987 286 T CA -0.214 61.910 62.100 0.040 0.000 0.966 286 T CB 1.278 70.156 68.868 0.017 0.000 0.933 286 T HN 0.568 nan 8.240 nan 0.000 0.442 287 M N 4.996 124.586 119.600 -0.015 0.000 2.188 287 M HA 0.529 5.009 4.480 0.000 0.000 0.357 287 M C -1.349 174.860 176.300 -0.152 0.000 1.204 287 M CA -0.485 54.691 55.300 -0.206 0.000 1.095 287 M CB 0.309 32.781 32.600 -0.213 0.000 1.604 287 M HN 0.549 nan 8.290 nan 0.000 0.464 288 I N 6.227 126.684 120.570 -0.187 0.000 2.378 288 I HA 0.440 4.610 4.170 0.000 0.000 0.291 288 I C -0.445 175.604 176.117 -0.112 0.000 0.992 288 I CA -1.037 60.199 61.300 -0.107 0.000 1.154 288 I CB 1.628 39.587 38.000 -0.069 0.000 1.315 288 I HN 0.521 nan 8.210 nan 0.000 0.448 289 V N 1.760 121.632 119.914 -0.070 0.000 2.815 289 V HA 0.703 4.823 4.120 0.000 0.000 0.314 289 V C 0.800 176.876 176.094 -0.029 0.000 1.064 289 V CA -0.419 61.851 62.300 -0.050 0.000 0.952 289 V CB 1.510 33.312 31.823 -0.034 0.000 1.020 289 V HN 0.848 nan 8.190 nan 0.000 0.439 290 G N 1.436 110.224 108.800 -0.020 0.000 2.712 290 G HA2 0.092 4.053 3.960 0.000 0.000 0.212 290 G HA3 0.092 4.053 3.960 0.000 0.000 0.212 290 G C 0.815 175.711 174.900 -0.006 0.000 1.142 290 G CA 0.740 45.833 45.100 -0.011 0.000 0.789 290 G HN 1.146 nan 8.290 nan 0.000 0.535 291 S N -0.562 115.136 115.700 -0.005 0.000 2.546 291 S HA 0.517 4.988 4.470 0.000 0.000 0.265 291 S C 1.866 176.465 174.600 -0.002 0.000 1.190 291 S CA 0.409 58.609 58.200 -0.001 0.000 1.014 291 S CB 0.694 63.896 63.200 0.004 0.000 1.087 291 S HN 0.168 nan 8.310 nan 0.000 0.525 292 G N -1.062 107.738 108.800 0.000 0.000 2.396 292 G HA2 0.336 4.296 3.960 0.000 0.000 0.214 292 G HA3 0.336 4.296 3.960 0.000 0.000 0.214 292 G C 1.089 175.989 174.900 0.000 0.000 1.166 292 G CA 0.874 45.974 45.100 0.000 0.000 0.793 292 G HN 1.832 nan 8.290 nan 0.000 0.533 293 Y N 0.000 120.301 120.300 0.001 0.000 2.660 293 Y HA 0.000 4.550 4.550 0.000 0.000 0.201 293 Y CA 0.000 58.101 58.100 0.002 0.000 1.940 293 Y CB 0.000 38.459 38.460 -0.001 0.000 1.050 293 Y HN 0.000 nan 8.280 nan 0.000 0.758