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_B 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 IVGSGYHEA 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 0.000 177.582 177.584 -0.003 0.000 1.274 8 A CA 0.000 52.035 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 -1.874 106.924 108.800 -0.003 0.000 2.815 9 G HA2 0.779 4.739 3.960 0.000 0.000 0.305 9 G HA3 0.779 4.739 3.960 0.000 0.000 0.305 9 G C 0.786 175.684 174.900 -0.005 0.000 1.277 9 G CA 1.198 46.295 45.100 -0.004 0.000 0.795 9 G HN 2.420 nan 8.290 nan 0.000 0.528 10 A N -1.958 120.859 122.820 -0.006 0.000 4.395 10 A HA 0.055 4.375 4.320 0.000 0.000 0.264 10 A C 1.381 178.961 177.584 -0.008 0.000 0.822 10 A CA 2.426 54.459 52.037 -0.007 0.000 1.118 10 A CB -1.646 17.351 19.000 -0.006 0.000 1.060 10 A HN 2.527 nan 8.150 nan 0.000 0.780 11 A N -0.045 122.771 122.820 -0.007 0.000 3.165 11 A HA 0.577 4.897 4.320 0.000 0.000 0.331 11 A C 0.041 177.621 177.584 -0.007 0.000 1.034 11 A CA 0.707 52.739 52.037 -0.007 0.000 0.906 11 A CB -0.312 18.685 19.000 -0.006 0.000 1.054 11 A HN 0.936 nan 8.150 nan 0.000 0.484 12 D N -1.293 119.103 120.400 -0.008 0.000 2.538 12 D HA 0.075 4.715 4.640 0.000 0.000 0.231 12 D C 1.087 177.381 176.300 -0.011 0.000 1.229 12 D CA -0.390 53.606 54.000 -0.007 0.000 0.828 12 D CB 0.144 40.941 40.800 -0.006 0.000 1.035 12 D HN 0.391 nan 8.370 nan 0.000 0.495 13 R N 0.253 120.744 120.500 -0.013 0.000 2.200 13 R HA -0.075 4.265 4.340 0.000 0.000 0.234 13 R C 1.518 177.809 176.300 -0.016 0.000 1.127 13 R CA 0.790 56.879 56.100 -0.019 0.000 0.989 13 R CB -0.396 29.893 30.300 -0.018 0.000 0.869 13 R HN 0.178 nan 8.270 nan 0.000 0.459 14 V N 1.232 121.140 119.914 -0.010 0.000 2.255 14 V HA -0.233 3.887 4.120 0.000 0.000 0.243 14 V C 2.578 178.670 176.094 -0.002 0.000 1.038 14 V CA 1.700 63.997 62.300 -0.005 0.000 1.008 14 V CB -0.570 31.251 31.823 -0.003 0.000 0.645 14 V HN 0.308 nan 8.190 nan 0.000 0.449 15 R N -0.352 120.147 120.500 -0.002 0.000 2.140 15 R HA -0.256 4.084 4.340 0.000 0.000 0.250 15 R C 2.102 178.404 176.300 0.003 0.000 1.150 15 R CA 2.340 58.441 56.100 0.002 0.000 0.966 15 R CB -0.420 29.880 30.300 0.001 0.000 0.869 15 R HN 0.457 nan 8.270 nan 0.000 0.445 16 I N 0.176 120.741 120.570 -0.008 0.000 2.286 16 I HA -0.234 3.936 4.170 0.000 0.000 0.245 16 I C 2.125 178.232 176.117 -0.015 0.000 1.104 16 I CA 0.638 61.927 61.300 -0.017 0.000 1.397 16 I CB -0.266 37.710 38.000 -0.039 0.000 1.072 16 I HN 0.191 nan 8.210 nan 0.000 0.417 17 L N -0.300 120.914 121.223 -0.014 0.000 2.017 17 L HA -0.178 4.163 4.340 0.000 0.000 0.208 17 L C 2.662 179.540 176.870 0.013 0.000 1.073 17 L CA 1.823 56.657 54.840 -0.008 0.000 0.745 17 L CB -0.929 41.127 42.059 -0.005 0.000 0.894 17 L HN 0.248 nan 8.230 nan 0.000 0.432 18 S N -1.055 114.655 115.700 0.016 0.000 2.399 18 S HA -0.190 4.280 4.470 0.000 0.000 0.231 18 S C 1.835 176.464 174.600 0.048 0.000 1.022 18 S CA 1.294 59.510 58.200 0.027 0.000 0.983 18 S CB -0.208 63.004 63.200 0.019 0.000 0.803 18 S HN 0.559 nan 8.310 nan 0.000 0.480 19 E N 0.258 120.490 120.200 0.053 0.000 2.347 19 E HA 0.044 4.394 4.350 0.000 0.000 0.196 19 E C 1.968 178.670 176.600 0.169 0.000 1.008 19 E CA 0.646 57.101 56.400 0.092 0.000 0.852 19 E CB -0.140 29.605 29.700 0.076 0.000 0.783 19 E HN 0.619 nan 8.360 nan 0.000 0.505 20 A N 0.957 123.856 122.820 0.132 0.000 2.167 20 A HA -0.050 4.271 4.320 0.000 0.000 0.214 20 A C 1.965 179.727 177.584 0.297 0.000 1.151 20 A CA 0.206 52.368 52.037 0.208 0.000 0.735 20 A CB -0.320 18.693 19.000 0.021 0.000 0.802 20 A HN 0.231 nan 8.150 nan 0.000 0.467 21 L N 0.063 121.392 121.223 0.175 0.000 1.990 21 L HA -0.151 4.189 4.340 0.000 0.000 0.213 21 L C -0.556 176.378 176.870 0.108 0.000 1.072 21 L CA 2.307 57.219 54.840 0.120 0.000 0.755 21 L CB -1.208 40.889 42.059 0.062 0.000 0.889 21 L HN 0.235 nan 8.230 nan 0.000 0.432 22 P HA -0.193 nan 4.420 nan 0.000 0.216 22 P C 0.985 178.181 177.300 -0.173 0.000 1.150 22 P CA 1.622 64.647 63.100 -0.124 0.000 0.843 22 P CB -0.091 31.448 31.700 -0.268 0.000 0.787 23 Y N -1.050 119.311 120.300 0.102 0.000 2.184 23 Y HA -0.088 4.463 4.550 0.000 0.000 0.290 23 Y C 2.366 178.413 175.900 0.246 0.000 1.129 23 Y CA 0.822 59.021 58.100 0.165 0.000 1.144 23 Y CB -1.459 37.255 38.460 0.423 0.000 0.995 23 Y HN -0.176 nan 8.280 nan 0.000 0.513 24 L N -0.180 121.346 121.223 0.504 0.000 2.012 24 L HA -0.307 4.033 4.340 0.000 0.000 0.210 24 L C 2.432 179.417 176.870 0.192 0.000 1.073 24 L CA 1.622 56.699 54.840 0.395 0.000 0.748 24 L CB -0.736 41.477 42.059 0.258 0.000 0.891 24 L HN 0.283 nan 8.230 nan 0.000 0.431 25 Q N -0.571 119.280 119.800 0.085 0.000 2.084 25 Q HA -0.297 4.044 4.340 0.000 0.000 0.202 25 Q C 2.290 178.249 176.000 -0.069 0.000 0.978 25 Q CA 1.749 57.554 55.803 0.004 0.000 0.844 25 Q CB -0.185 28.535 28.738 -0.030 0.000 0.898 25 Q HN 0.495 nan 8.270 nan 0.000 0.426 26 Q N -0.122 119.557 119.800 -0.201 0.000 2.096 26 Q HA -0.152 4.188 4.340 0.000 0.000 0.204 26 Q C 0.582 176.298 176.000 -0.474 0.000 0.982 26 Q CA 1.329 56.848 55.803 -0.474 0.000 0.850 26 Q CB 0.124 28.346 28.738 -0.860 0.000 0.901 26 Q HN 0.387 nan 8.270 nan 0.000 0.422 27 F N -0.102 119.885 119.950 0.061 0.000 2.708 27 F HA 0.429 4.956 4.527 0.000 0.000 0.300 27 F C 0.358 176.195 175.800 0.062 0.000 1.118 27 F CA -0.707 57.322 58.000 0.048 0.000 1.307 27 F CB 0.473 39.486 39.000 0.022 0.000 0.986 27 F HN -0.021 nan 8.300 nan 0.000 0.522 28 A N 0.628 123.549 122.820 0.169 0.000 2.580 28 A HA 0.331 4.652 4.320 0.000 0.000 0.244 28 A C 1.618 179.269 177.584 0.111 0.000 1.045 28 A CA 0.992 53.103 52.037 0.124 0.000 0.761 28 A CB -0.705 18.338 19.000 0.071 0.000 0.962 28 A HN 1.009 nan 8.150 nan 0.000 0.512 29 G N 2.075 110.934 108.800 0.098 0.000 2.196 29 G HA2 -0.270 3.691 3.960 0.000 0.000 0.268 29 G HA3 -0.270 3.691 3.960 0.000 0.000 0.268 29 G C 0.559 175.509 174.900 0.084 0.000 0.975 29 G CA 0.674 45.820 45.100 0.076 0.000 0.648 29 G HN 0.855 nan 8.290 nan 0.000 0.538 30 R N 0.439 121.010 120.500 0.118 0.000 2.615 30 R HA 0.508 4.849 4.340 0.000 0.000 0.270 30 R C 0.100 176.439 176.300 0.065 0.000 1.081 30 R CA 0.056 56.221 56.100 0.109 0.000 1.154 30 R CB 0.214 30.622 30.300 0.180 0.000 1.063 30 R HN 0.171 nan 8.270 nan 0.000 0.519 31 T N 1.164 115.744 114.554 0.043 0.000 2.795 31 T HA 0.399 4.750 4.350 0.000 0.000 0.282 31 T C -0.357 174.342 174.700 -0.001 0.000 0.980 31 T CA -0.468 61.648 62.100 0.025 0.000 1.012 31 T CB 1.297 70.181 68.868 0.027 0.000 0.936 31 T HN 0.142 nan 8.240 nan 0.000 0.457 32 V N 4.125 124.035 119.914 -0.006 0.000 2.443 32 V HA 0.374 4.494 4.120 0.000 0.000 0.293 32 V C -0.340 175.756 176.094 0.002 0.000 1.021 32 V CA -0.818 61.463 62.300 -0.031 0.000 0.848 32 V CB 1.870 33.650 31.823 -0.071 0.000 0.998 32 V HN 0.697 nan 8.190 nan 0.000 0.424 33 V N 5.982 125.903 119.914 0.011 0.000 2.350 33 V HA 0.430 4.550 4.120 0.000 0.000 0.276 33 V C -0.062 176.057 176.094 0.042 0.000 1.028 33 V CA -0.484 61.836 62.300 0.032 0.000 0.860 33 V CB 1.734 33.577 31.823 0.033 0.000 0.990 33 V HN 0.606 nan 8.190 nan 0.000 0.453 34 V N 5.398 125.346 119.914 0.058 0.000 2.370 34 V HA 0.425 4.545 4.120 0.000 0.000 0.283 34 V C 0.265 176.429 176.094 0.117 0.000 1.023 34 V CA -0.908 61.437 62.300 0.075 0.000 0.857 34 V CB 1.792 33.655 31.823 0.067 0.000 0.985 34 V HN 0.691 nan 8.190 nan 0.000 0.443 35 K N 4.784 125.254 120.400 0.117 0.000 2.263 35 K HA 0.197 4.517 4.320 0.000 0.000 0.282 35 K C -1.234 175.478 176.600 0.186 0.000 1.089 35 K CA -0.469 55.902 56.287 0.140 0.000 0.907 35 K CB 0.550 33.106 32.500 0.093 0.000 1.148 35 K HN 0.657 nan 8.250 nan 0.000 0.470 36 Y N 3.430 123.781 120.300 0.086 0.000 2.367 36 Y HA 0.514 5.064 4.550 0.001 0.000 0.342 36 Y C -0.010 175.943 175.900 0.088 0.000 0.979 36 Y CA -0.002 58.143 58.100 0.075 0.000 1.161 36 Y CB 0.723 39.227 38.460 0.073 0.000 1.155 36 Y HN 0.710 nan 8.280 nan 0.000 0.503 37 G N 2.303 110.944 108.800 -0.264 0.000 2.554 37 G HA2 0.516 4.476 3.960 0.000 0.000 0.306 37 G HA3 0.516 4.476 3.960 0.000 0.000 0.306 37 G C -0.122 174.653 174.900 -0.208 0.000 1.320 37 G CA -0.131 44.789 45.100 -0.301 0.000 0.800 37 G HN 1.418 nan 8.290 nan 0.000 0.481 38 G N -0.444 108.272 108.800 -0.139 0.000 2.566 38 G HA2 0.159 4.119 3.960 0.000 0.000 0.280 38 G HA3 0.159 4.119 3.960 0.000 0.000 0.280 38 G C 1.589 176.434 174.900 -0.091 0.000 1.225 38 G CA 2.137 47.185 45.100 -0.087 0.000 0.966 38 G HN 2.152 nan 8.290 nan 0.000 0.560 39 A N -0.546 122.242 122.820 -0.053 0.000 1.933 39 A HA 0.334 4.654 4.320 0.000 0.000 0.218 39 A C 3.028 180.597 177.584 -0.025 0.000 1.175 39 A CA 3.344 55.360 52.037 -0.034 0.000 0.628 39 A CB -1.032 17.958 19.000 -0.018 0.000 0.814 39 A HN 2.346 nan 8.150 nan 0.000 0.444 40 A N -0.755 122.055 122.820 -0.016 0.000 2.032 40 A HA -0.177 4.143 4.320 0.000 0.000 0.221 40 A C 2.196 179.829 177.584 0.081 0.000 1.165 40 A CA 1.997 54.069 52.037 0.057 0.000 0.645 40 A CB -0.450 18.625 19.000 0.124 0.000 0.807 40 A HN 0.661 nan 8.150 nan 0.000 0.453 41 M N -1.862 117.646 119.600 -0.152 0.000 2.486 41 M HA 0.094 4.574 4.480 0.000 0.000 0.264 41 M C 1.983 178.253 176.300 -0.049 0.000 1.125 41 M CA 1.357 56.513 55.300 -0.240 0.000 1.144 41 M CB 0.023 32.236 32.600 -0.645 0.000 1.353 41 M HN 0.370 nan 8.290 nan 0.000 0.466 42 K N 0.554 120.926 120.400 -0.046 0.000 2.005 42 K HA -0.027 4.293 4.320 0.000 0.000 0.206 42 K C 0.109 176.713 176.600 0.006 0.000 1.044 42 K CA 0.816 57.093 56.287 -0.016 0.000 0.942 42 K CB 0.068 32.554 32.500 -0.023 0.000 0.727 42 K HN 0.375 nan 8.250 nan 0.000 0.439 43 Q N 1.015 120.819 119.800 0.006 0.000 2.314 43 Q HA -0.042 4.299 4.340 0.000 0.000 0.258 43 Q C 0.397 176.408 176.000 0.019 0.000 0.954 43 Q CA -0.250 55.559 55.803 0.009 0.000 0.890 43 Q CB 1.686 30.425 28.738 0.002 0.000 1.210 43 Q HN 0.189 nan 8.270 nan 0.000 0.410 44 E N 2.847 123.056 120.200 0.015 0.000 2.058 44 E HA -0.264 4.086 4.350 0.000 0.000 0.194 44 E C 0.895 177.497 176.600 0.004 0.000 0.997 44 E CA 2.157 58.566 56.400 0.015 0.000 0.801 44 E CB 0.236 29.943 29.700 0.011 0.000 0.746 44 E HN 0.672 nan 8.360 nan 0.000 0.450 45 E N 0.440 120.637 120.200 -0.005 0.000 2.085 45 E HA -0.165 4.186 4.350 0.000 0.000 0.194 45 E C 2.250 178.820 176.600 -0.050 0.000 0.994 45 E CA 1.513 57.899 56.400 -0.023 0.000 0.801 45 E CB -0.435 29.254 29.700 -0.018 0.000 0.743 45 E HN 0.332 nan 8.360 nan 0.000 0.453 46 L N 0.561 121.766 121.223 -0.029 0.000 2.072 46 L HA -0.057 4.283 4.340 0.000 0.000 0.205 46 L C 2.595 179.461 176.870 -0.007 0.000 1.079 46 L CA 1.142 55.960 54.840 -0.035 0.000 0.752 46 L CB -0.476 41.585 42.059 0.003 0.000 0.906 46 L HN 0.079 nan 8.230 nan 0.000 0.436 47 K N 0.406 120.836 120.400 0.049 0.000 2.020 47 K HA -0.253 4.067 4.320 0.000 0.000 0.212 47 K C 2.165 178.759 176.600 -0.010 0.000 1.050 47 K CA 1.620 57.962 56.287 0.091 0.000 0.929 47 K CB -0.043 32.526 32.500 0.115 0.000 0.714 47 K HN 0.157 nan 8.250 nan 0.000 0.443 48 E N 0.108 120.291 120.200 -0.027 0.000 2.085 48 E HA -0.181 4.169 4.350 0.000 0.000 0.194 48 E C 1.843 178.394 176.600 -0.083 0.000 0.994 48 E CA 1.265 57.639 56.400 -0.043 0.000 0.801 48 E CB -0.116 29.567 29.700 -0.027 0.000 0.743 48 E HN 0.459 nan 8.360 nan 0.000 0.453 49 A N 0.526 123.244 122.820 -0.169 0.000 1.898 49 A HA -0.120 4.200 4.320 0.000 0.000 0.216 49 A C 2.549 180.021 177.584 -0.186 0.000 1.181 49 A CA 1.333 53.161 52.037 -0.348 0.000 0.620 49 A CB -0.631 17.880 19.000 -0.815 0.000 0.819 49 A HN 0.162 nan 8.150 nan 0.000 0.442 50 V N 0.072 119.910 119.914 -0.127 0.000 2.332 50 V HA -0.313 3.808 4.120 0.000 0.000 0.248 50 V C 2.691 178.717 176.094 -0.113 0.000 1.055 50 V CA 2.133 64.374 62.300 -0.098 0.000 1.038 50 V CB -0.685 31.068 31.823 -0.116 0.000 0.651 50 V HN 0.506 nan 8.190 nan 0.000 0.450 51 M N -0.583 118.941 119.600 -0.127 0.000 2.132 51 M HA -0.096 4.384 4.480 0.000 0.000 0.263 51 M C 2.254 178.544 176.300 -0.016 0.000 1.065 51 M CA 1.543 56.785 55.300 -0.098 0.000 1.122 51 M CB -1.359 31.187 32.600 -0.090 0.000 1.365 51 M HN 0.272 nan 8.290 nan 0.000 0.411 52 R N 0.255 120.762 120.500 0.013 0.000 2.096 52 R HA -0.153 4.188 4.340 0.000 0.000 0.235 52 R C 1.695 178.079 176.300 0.139 0.000 1.127 52 R CA 1.304 57.454 56.100 0.083 0.000 0.968 52 R CB -0.299 30.070 30.300 0.113 0.000 0.861 52 R HN 0.387 nan 8.270 nan 0.000 0.440 53 D N 0.402 120.872 120.400 0.118 0.000 2.123 53 D HA -0.088 4.552 4.640 0.000 0.000 0.200 53 D C 1.890 178.302 176.300 0.187 0.000 0.976 53 D CA 0.782 54.878 54.000 0.160 0.000 0.831 53 D CB -0.038 40.836 40.800 0.123 0.000 0.974 53 D HN 0.056 nan 8.370 nan 0.000 0.469 54 I N 0.793 121.422 120.570 0.098 0.000 2.179 54 I HA -0.188 3.982 4.170 0.000 0.000 0.242 54 I C 2.473 178.651 176.117 0.103 0.000 1.088 54 I CA 0.719 62.067 61.300 0.079 0.000 1.357 54 I CB -0.973 37.031 38.000 0.007 0.000 1.051 54 I HN -0.074 nan 8.210 nan 0.000 0.409 55 V N 0.808 120.777 119.914 0.092 0.000 2.332 55 V HA -0.320 3.800 4.120 0.000 0.000 0.248 55 V C 2.397 178.557 176.094 0.109 0.000 1.055 55 V CA 1.885 64.232 62.300 0.079 0.000 1.038 55 V CB -0.851 31.009 31.823 0.061 0.000 0.651 55 V HN 0.273 nan 8.190 nan 0.000 0.450 56 F N 0.407 120.376 119.950 0.032 0.000 2.065 56 F HA -0.239 4.288 4.527 0.001 0.000 0.298 56 F C 2.153 177.994 175.800 0.068 0.000 1.112 56 F CA 1.895 59.916 58.000 0.035 0.000 1.212 56 F CB -0.273 38.748 39.000 0.035 0.000 0.975 56 F HN 0.020 nan 8.300 nan 0.000 0.476 57 L N -0.016 121.418 121.223 0.352 0.000 2.013 57 L HA -0.310 4.031 4.340 0.000 0.000 0.212 57 L C 2.800 179.718 176.870 0.079 0.000 1.073 57 L CA 1.440 56.435 54.840 0.258 0.000 0.753 57 L CB -1.430 40.767 42.059 0.230 0.000 0.890 57 L HN 0.310 nan 8.230 nan 0.000 0.432 58 A N -0.885 121.961 122.820 0.043 0.000 1.873 58 A HA -0.277 4.043 4.320 0.000 0.000 0.215 58 A C 2.488 180.040 177.584 -0.053 0.000 1.186 58 A CA 1.753 53.793 52.037 0.004 0.000 0.616 58 A CB -1.340 17.663 19.000 0.005 0.000 0.823 58 A HN 0.608 nan 8.150 nan 0.000 0.442 59 C N -1.107 118.130 119.300 -0.106 0.000 2.411 59 C HA -0.001 4.460 4.460 0.000 0.000 0.279 59 C C 2.280 177.142 174.990 -0.213 0.000 1.288 59 C CA 1.353 60.274 59.018 -0.162 0.000 1.764 59 C CB -1.157 26.467 27.740 -0.194 0.000 1.974 59 C HN 0.343 nan 8.230 nan 0.000 0.498 60 V N 0.758 120.507 119.914 -0.276 0.000 3.577 60 V HA 0.311 4.431 4.120 0.000 0.000 0.294 60 V C 1.709 177.768 176.094 -0.058 0.000 1.317 60 V CA 1.361 63.516 62.300 -0.243 0.000 1.169 60 V CB -0.367 31.203 31.823 -0.421 0.000 1.011 60 V HN 0.860 nan 8.190 nan 0.000 0.426 61 G N -0.227 108.553 108.800 -0.033 0.000 2.194 61 G HA2 -0.240 3.720 3.960 0.000 0.000 0.236 61 G HA3 -0.240 3.720 3.960 0.000 0.000 0.236 61 G C 0.223 175.154 174.900 0.052 0.000 0.987 61 G CA 0.252 45.360 45.100 0.013 0.000 0.635 61 G HN 0.419 nan 8.290 nan 0.000 0.520 62 M N -0.358 119.288 119.600 0.077 0.000 2.219 62 M HA 0.569 5.050 4.480 0.000 0.000 0.280 62 M C 0.799 177.136 176.300 0.062 0.000 1.189 62 M CA -0.169 55.186 55.300 0.091 0.000 1.010 62 M CB 0.716 33.390 32.600 0.123 0.000 1.422 62 M HN 0.053 nan 8.290 nan 0.000 0.504 63 R N 1.292 121.827 120.500 0.058 0.000 2.402 63 R HA 0.361 4.701 4.340 0.000 0.000 0.290 63 R C -2.604 173.725 176.300 0.048 0.000 1.321 63 R CA -1.591 54.540 56.100 0.051 0.000 1.283 63 R CB 0.248 30.577 30.300 0.049 0.000 1.111 63 R HN 0.313 nan 8.270 nan 0.000 0.578 64 P HA 0.117 nan 4.420 nan 0.000 0.275 64 P C -0.406 176.929 177.300 0.059 0.000 1.227 64 P CA -0.230 62.900 63.100 0.051 0.000 0.781 64 P CB 1.640 33.375 31.700 0.057 0.000 0.906 65 V N 4.052 124.000 119.914 0.056 0.000 2.588 65 V HA 0.241 4.362 4.120 0.000 0.000 0.304 65 V C 0.198 176.339 176.094 0.079 0.000 1.042 65 V CA -0.805 61.538 62.300 0.071 0.000 0.877 65 V CB 2.342 34.201 31.823 0.059 0.000 0.996 65 V HN 0.263 nan 8.190 nan 0.000 0.425 66 V N 5.694 125.668 119.914 0.100 0.000 2.394 66 V HA 0.531 4.651 4.120 0.000 0.000 0.282 66 V C -0.155 176.046 176.094 0.178 0.000 1.031 66 V CA -0.394 61.979 62.300 0.123 0.000 0.881 66 V CB 1.819 33.695 31.823 0.089 0.000 0.982 66 V HN 0.615 nan 8.190 nan 0.000 0.451 67 V N 5.295 125.321 119.914 0.188 0.000 2.628 67 V HA 0.689 4.809 4.120 0.000 0.000 0.306 67 V C -0.591 175.654 176.094 0.252 0.000 1.045 67 V CA -0.598 61.807 62.300 0.174 0.000 0.905 67 V CB 1.925 33.805 31.823 0.096 0.000 0.997 67 V HN 1.189 nan 8.190 nan 0.000 0.436 68 H N 1.281 120.432 119.070 0.135 0.000 3.037 68 H HA 0.875 5.432 4.556 0.000 0.000 0.355 68 H C -0.118 175.261 175.328 0.084 0.000 1.263 68 H CA -0.096 56.029 56.048 0.129 0.000 1.129 68 H CB 1.798 31.683 29.762 0.204 0.000 1.861 68 H HN 0.720 nan 8.280 nan 0.000 0.546 69 G N -0.821 108.036 108.800 0.095 0.000 3.414 69 G HA2 0.537 4.497 3.960 0.000 0.000 0.189 69 G HA3 0.537 4.497 3.960 0.000 0.000 0.189 69 G C 0.060 175.079 174.900 0.199 0.000 1.329 69 G CA -0.977 44.160 45.100 0.062 0.000 0.851 69 G HN 1.548 nan 8.290 nan 0.000 0.671 70 G N -1.195 107.676 108.800 0.118 0.000 3.583 70 G HA2 0.448 4.409 3.960 0.000 0.000 0.233 70 G HA3 0.448 4.409 3.960 0.000 0.000 0.233 70 G C 0.849 175.811 174.900 0.104 0.000 3.737 70 G CA 0.503 45.665 45.100 0.102 0.000 0.625 70 G HN 1.250 nan 8.290 nan 0.000 0.309 71 G N 1.520 110.381 108.800 0.101 0.000 2.553 71 G HA2 -0.151 3.809 3.960 0.000 0.000 0.218 71 G HA3 -0.151 3.809 3.960 0.000 0.000 0.218 71 G C 0.153 175.136 174.900 0.139 0.000 1.195 71 G CA 1.974 47.162 45.100 0.146 0.000 0.779 71 G HN 0.499 nan 8.290 nan 0.000 0.577 72 P HA 0.008 nan 4.420 nan 0.000 0.215 72 P C 2.079 179.433 177.300 0.090 0.000 1.157 72 P CA 2.641 65.784 63.100 0.071 0.000 0.874 72 P CB -0.336 31.382 31.700 0.030 0.000 0.790 73 E N -0.011 120.254 120.200 0.109 0.000 2.038 73 E HA -0.230 4.120 4.350 0.000 0.000 0.195 73 E C 1.900 178.647 176.600 0.245 0.000 1.000 73 E CA 1.838 58.341 56.400 0.171 0.000 0.803 73 E CB -1.800 28.008 29.700 0.181 0.000 0.750 73 E HN 0.236 nan 8.360 nan 0.000 0.448 74 I N 1.163 121.854 120.570 0.202 0.000 2.118 74 I HA -0.333 3.837 4.170 0.000 0.000 0.241 74 I C 2.447 178.674 176.117 0.183 0.000 1.070 74 I CA 1.624 63.043 61.300 0.198 0.000 1.327 74 I CB -0.454 37.627 38.000 0.135 0.000 1.034 74 I HN 0.261 nan 8.210 nan 0.000 0.405 75 N N 1.211 119.999 118.700 0.147 0.000 2.061 75 N HA -0.215 4.525 4.740 0.000 0.000 0.193 75 N C 1.897 177.447 175.510 0.067 0.000 1.030 75 N CA 1.883 55.002 53.050 0.115 0.000 0.856 75 N CB -0.587 37.971 38.487 0.119 0.000 1.023 75 N HN 0.438 nan 8.380 nan 0.000 0.424 76 A N 0.108 122.946 122.820 0.031 0.000 1.883 76 A HA -0.149 4.171 4.320 0.000 0.000 0.217 76 A C 2.175 179.649 177.584 -0.184 0.000 1.186 76 A CA 1.428 53.401 52.037 -0.107 0.000 0.624 76 A CB -1.123 17.768 19.000 -0.180 0.000 0.822 76 A HN 0.441 nan 8.150 nan 0.000 0.444 77 W N -0.122 121.189 121.300 0.018 0.000 2.409 77 W HA 0.009 4.669 4.660 0.001 0.000 0.299 77 W C 2.112 178.635 176.519 0.007 0.000 1.203 77 W CA 0.866 58.218 57.345 0.011 0.000 1.298 77 W CB -0.469 28.997 29.460 0.011 0.000 1.127 77 W HN 0.205 nan 8.180 nan 0.000 0.528 78 L N -0.001 121.344 121.223 0.203 0.000 2.051 78 L HA -0.227 4.113 4.340 0.000 0.000 0.214 78 L C 2.646 179.556 176.870 0.066 0.000 1.076 78 L CA 1.637 56.545 54.840 0.112 0.000 0.758 78 L CB -1.539 40.565 42.059 0.075 0.000 0.890 78 L HN 0.183 nan 8.230 nan 0.000 0.433 79 G N -0.403 108.416 108.800 0.031 0.000 2.440 79 G HA2 -0.240 3.720 3.960 0.000 0.000 0.218 79 G HA3 -0.240 3.720 3.960 0.000 0.000 0.218 79 G C 1.686 176.574 174.900 -0.020 0.000 1.154 79 G CA 0.407 45.503 45.100 -0.007 0.000 0.767 79 G HN 0.317 nan 8.290 nan 0.000 0.552 80 R N -0.363 120.112 120.500 -0.042 0.000 2.280 80 R HA 0.059 4.400 4.340 0.000 0.000 0.207 80 R C 1.330 177.655 176.300 0.041 0.000 1.043 80 R CA 0.558 56.631 56.100 -0.046 0.000 1.006 80 R CB 0.094 30.300 30.300 -0.157 0.000 0.885 80 R HN 0.383 nan 8.270 nan 0.000 0.467 81 V N -1.022 118.934 119.914 0.070 0.000 3.380 81 V HA 0.260 4.380 4.120 0.000 0.000 0.307 81 V C 1.054 177.174 176.094 0.043 0.000 1.434 81 V CA 0.510 62.854 62.300 0.074 0.000 1.075 81 V CB 0.808 32.693 31.823 0.103 0.000 0.954 81 V HN 0.505 nan 8.190 nan 0.000 0.444 82 G N 1.337 110.155 108.800 0.029 0.000 2.143 82 G HA2 -0.246 3.714 3.960 0.000 0.000 0.249 82 G HA3 -0.246 3.714 3.960 0.000 0.000 0.249 82 G C 0.052 174.963 174.900 0.019 0.000 0.981 82 G CA 0.269 45.380 45.100 0.019 0.000 0.665 82 G HN 0.506 nan 8.290 nan 0.000 0.528 83 I N 0.255 120.840 120.570 0.025 0.000 2.428 83 I HA 0.475 4.645 4.170 0.000 0.000 0.296 83 I C 0.277 176.405 176.117 0.018 0.000 0.985 83 I CA -0.818 60.494 61.300 0.020 0.000 1.260 83 I CB 1.586 39.599 38.000 0.022 0.000 1.389 83 I HN 0.024 nan 8.210 nan 0.000 0.484 84 E N 7.335 127.542 120.200 0.012 0.000 2.109 84 E HA 0.367 4.717 4.350 0.000 0.000 0.278 84 E C -2.355 174.251 176.600 0.010 0.000 0.954 84 E CA -1.920 54.489 56.400 0.016 0.000 0.779 84 E CB 0.764 30.474 29.700 0.016 0.000 1.093 84 E HN 0.192 nan 8.360 nan 0.000 0.401 85 P HA 0.007 nan 4.420 nan 0.000 0.264 85 P C -1.177 176.127 177.300 0.006 0.000 1.183 85 P CA 0.181 63.290 63.100 0.014 0.000 0.763 85 P CB 0.434 32.216 31.700 0.137 0.000 0.807 86 Q N 2.059 121.755 119.800 -0.174 0.000 2.315 86 Q HA 0.563 4.904 4.340 0.000 0.000 0.273 86 Q C -1.825 173.963 176.000 -0.353 0.000 1.053 86 Q CA -0.545 55.192 55.803 -0.109 0.000 0.817 86 Q CB 1.112 29.811 28.738 -0.065 0.000 1.326 86 Q HN 0.264 nan 8.270 nan 0.000 0.423 87 F N 1.131 121.105 119.950 0.039 0.000 2.565 87 F HA 0.361 4.888 4.527 0.000 0.000 0.313 87 F C -0.640 175.206 175.800 0.077 0.000 1.091 87 F CA -0.694 57.334 58.000 0.047 0.000 0.915 87 F CB 1.982 40.995 39.000 0.022 0.000 1.208 87 F HN 0.593 nan 8.300 nan 0.000 0.453 88 H N 4.195 123.356 119.070 0.152 0.000 2.792 88 H HA 0.244 4.800 4.556 0.000 0.000 0.298 88 H C -0.151 175.226 175.328 0.082 0.000 1.042 88 H CA -0.732 55.366 56.048 0.083 0.000 1.300 88 H CB 0.469 30.248 29.762 0.028 0.000 1.431 88 H HN 0.630 nan 8.280 nan 0.000 0.496 89 N N 3.981 122.653 118.700 -0.048 0.000 2.684 89 N HA -0.286 4.454 4.740 0.000 0.000 0.284 89 N C 0.790 176.333 175.510 0.055 0.000 1.067 89 N CA 1.528 54.564 53.050 -0.023 0.000 0.791 89 N CB -1.355 37.084 38.487 -0.079 0.000 0.934 89 N HN 1.157 nan 8.380 nan 0.000 0.566 90 G N 0.006 108.850 108.800 0.073 0.000 2.729 90 G HA2 -0.294 3.666 3.960 0.000 0.000 0.216 90 G HA3 -0.294 3.666 3.960 0.000 0.000 0.216 90 G C 0.053 175.062 174.900 0.182 0.000 1.252 90 G CA 0.249 45.393 45.100 0.074 0.000 0.751 90 G HN 0.527 nan 8.290 nan 0.000 0.527 91 L N 1.785 123.111 121.223 0.172 0.000 2.371 91 L HA 0.519 4.859 4.340 0.000 0.000 0.272 91 L C 1.169 178.157 176.870 0.197 0.000 1.124 91 L CA -0.784 54.139 54.840 0.139 0.000 0.816 91 L CB 1.210 43.247 42.059 -0.037 0.000 1.129 91 L HN 0.457 nan 8.230 nan 0.000 0.448 92 R N 2.222 122.764 120.500 0.070 0.000 2.401 92 R HA 0.241 4.582 4.340 0.000 0.000 0.299 92 R C -0.980 175.187 176.300 -0.222 0.000 1.064 92 R CA -0.573 55.324 56.100 -0.337 0.000 1.000 92 R CB 0.772 30.844 30.300 -0.380 0.000 0.973 92 R HN 0.431 nan 8.270 nan 0.000 0.438 93 V N 5.054 124.815 119.914 -0.255 0.000 2.421 93 V HA 0.056 4.176 4.120 0.000 0.000 0.271 93 V C 0.605 176.614 176.094 -0.142 0.000 1.031 93 V CA 0.345 62.559 62.300 -0.143 0.000 1.032 93 V CB 0.791 32.557 31.823 -0.095 0.000 1.009 93 V HN 0.854 nan 8.190 nan 0.000 0.477 94 T N 3.093 117.598 114.554 -0.081 0.000 2.977 94 T HA 0.383 4.733 4.350 0.000 0.000 0.346 94 T C -0.229 174.509 174.700 0.062 0.000 1.140 94 T CA -0.968 61.116 62.100 -0.028 0.000 1.040 94 T CB 0.337 69.196 68.868 -0.015 0.000 1.046 94 T HN 0.784 nan 8.240 nan 0.000 0.494 95 D N 3.702 124.132 120.400 0.050 0.000 2.414 95 D HA 0.439 5.080 4.640 0.000 0.000 0.251 95 D C 1.752 178.171 176.300 0.198 0.000 1.252 95 D CA -0.149 53.927 54.000 0.127 0.000 0.999 95 D CB 0.239 41.068 40.800 0.048 0.000 1.093 95 D HN 0.443 nan 8.370 nan 0.000 0.515 96 A N 0.378 123.347 122.820 0.247 0.000 1.884 96 A HA -0.292 4.029 4.320 0.000 0.000 0.219 96 A C 1.736 179.287 177.584 -0.056 0.000 1.197 96 A CA 2.333 54.391 52.037 0.035 0.000 0.637 96 A CB -1.008 18.021 19.000 0.049 0.000 0.827 96 A HN 0.647 nan 8.150 nan 0.000 0.450 97 D N -0.817 119.576 120.400 -0.011 0.000 2.104 97 D HA -0.098 4.542 4.640 0.000 0.000 0.194 97 D C 2.102 178.386 176.300 -0.025 0.000 0.994 97 D CA 1.944 55.930 54.000 -0.022 0.000 0.830 97 D CB -0.900 39.897 40.800 -0.004 0.000 0.959 97 D HN 0.439 nan 8.370 nan 0.000 0.452 98 T N 0.775 115.321 114.554 -0.013 0.000 2.746 98 T HA -0.194 4.157 4.350 0.000 0.000 0.267 98 T C 1.869 176.549 174.700 -0.035 0.000 1.039 98 T CA 1.338 63.427 62.100 -0.017 0.000 1.142 98 T CB -0.250 68.603 68.868 -0.025 0.000 0.866 98 T HN 0.033 nan 8.240 nan 0.000 0.444 99 M N 1.659 121.227 119.600 -0.053 0.000 2.106 99 M HA -0.119 4.361 4.480 0.000 0.000 0.259 99 M C 1.984 178.212 176.300 -0.120 0.000 1.068 99 M CA 1.641 56.876 55.300 -0.107 0.000 1.100 99 M CB -0.507 31.952 32.600 -0.236 0.000 1.351 99 M HN 0.237 nan 8.290 nan 0.000 0.404 100 E N -1.128 118.999 120.200 -0.123 0.000 2.058 100 E HA -0.204 4.146 4.350 0.000 0.000 0.194 100 E C 1.920 178.471 176.600 -0.080 0.000 0.997 100 E CA 1.827 58.163 56.400 -0.106 0.000 0.801 100 E CB -0.360 29.284 29.700 -0.093 0.000 0.746 100 E HN 0.420 nan 8.360 nan 0.000 0.450 101 V N 0.819 120.701 119.914 -0.053 0.000 2.358 101 V HA -0.204 3.917 4.120 0.000 0.000 0.246 101 V C 2.359 178.431 176.094 -0.037 0.000 1.047 101 V CA 1.123 63.401 62.300 -0.036 0.000 1.035 101 V CB -0.328 31.509 31.823 0.023 0.000 0.658 101 V HN 0.122 nan 8.190 nan 0.000 0.452 102 V N -0.130 119.769 119.914 -0.025 0.000 2.287 102 V HA -0.324 3.796 4.120 0.000 0.000 0.248 102 V C 2.484 178.564 176.094 -0.023 0.000 1.053 102 V CA 2.378 64.673 62.300 -0.010 0.000 1.027 102 V CB -0.542 31.276 31.823 -0.009 0.000 0.646 102 V HN 0.612 nan 8.190 nan 0.000 0.447 103 E N -0.588 119.583 120.200 -0.047 0.000 2.031 103 E HA -0.234 4.116 4.350 0.000 0.000 0.193 103 E C 2.321 178.884 176.600 -0.062 0.000 0.994 103 E CA 1.674 58.044 56.400 -0.050 0.000 0.800 103 E CB -0.146 29.512 29.700 -0.071 0.000 0.752 103 E HN 0.530 nan 8.360 nan 0.000 0.447 104 M N -0.006 119.536 119.600 -0.097 0.000 2.080 104 M HA -0.188 4.292 4.480 0.000 0.000 0.260 104 M C 2.383 178.579 176.300 -0.173 0.000 1.068 104 M CA 1.177 56.389 55.300 -0.147 0.000 1.109 104 M CB -0.195 32.285 32.600 -0.200 0.000 1.342 104 M HN 0.061 nan 8.290 nan 0.000 0.405 105 V N 0.754 120.570 119.914 -0.162 0.000 2.261 105 V HA -0.253 3.868 4.120 0.000 0.000 0.246 105 V C 2.292 178.381 176.094 -0.009 0.000 1.047 105 V CA 1.677 63.899 62.300 -0.130 0.000 1.015 105 V CB -0.637 31.167 31.823 -0.032 0.000 0.642 105 V HN 0.453 nan 8.190 nan 0.000 0.446 106 L N -0.603 120.641 121.223 0.035 0.000 2.044 106 L HA -0.088 4.252 4.340 0.000 0.000 0.205 106 L C 2.408 179.367 176.870 0.148 0.000 1.075 106 L CA 1.067 55.979 54.840 0.120 0.000 0.747 106 L CB -0.571 41.529 42.059 0.069 0.000 0.903 106 L HN 0.209 nan 8.230 nan 0.000 0.435 107 V N -0.164 119.784 119.914 0.058 0.000 2.379 107 V HA -0.053 4.067 4.120 0.000 0.000 0.243 107 V C 2.531 178.639 176.094 0.024 0.000 1.035 107 V CA 1.797 64.128 62.300 0.051 0.000 1.035 107 V CB -0.881 30.950 31.823 0.013 0.000 0.673 107 V HN 0.498 nan 8.190 nan 0.000 0.457 108 G N -0.570 108.215 108.800 -0.024 0.000 2.395 108 G HA2 -0.181 3.779 3.960 0.000 0.000 0.214 108 G HA3 -0.181 3.779 3.960 0.000 0.000 0.214 108 G C 1.736 176.607 174.900 -0.049 0.000 1.177 108 G CA 0.847 45.914 45.100 -0.055 0.000 0.794 108 G HN 0.403 nan 8.290 nan 0.000 0.532 109 R N -0.669 119.799 120.500 -0.053 0.000 2.072 109 R HA 0.183 4.523 4.340 0.000 0.000 0.214 109 R C 2.570 178.875 176.300 0.008 0.000 1.168 109 R CA 0.685 56.763 56.100 -0.037 0.000 1.020 109 R CB -0.215 30.043 30.300 -0.070 0.000 0.914 109 R HN 0.147 nan 8.270 nan 0.000 0.449 110 V N 2.259 122.195 119.914 0.037 0.000 2.283 110 V HA -0.234 3.886 4.120 0.000 0.000 0.243 110 V C 2.307 178.348 176.094 -0.089 0.000 1.039 110 V CA 1.992 64.303 62.300 0.018 0.000 1.016 110 V CB -0.824 31.053 31.823 0.091 0.000 0.650 110 V HN 0.508 nan 8.190 nan 0.000 0.449 111 N N 0.422 119.123 118.700 0.001 0.000 2.061 111 N HA -0.238 4.502 4.740 0.000 0.000 0.193 111 N C 1.771 177.268 175.510 -0.022 0.000 1.030 111 N CA 1.497 54.557 53.050 0.017 0.000 0.856 111 N CB 0.001 38.625 38.487 0.229 0.000 1.023 111 N HN 0.289 nan 8.380 nan 0.000 0.424 112 K N 0.902 121.296 120.400 -0.010 0.000 2.296 112 K HA -0.069 4.251 4.320 0.000 0.000 0.200 112 K C 1.444 178.032 176.600 -0.020 0.000 1.048 112 K CA 0.576 56.852 56.287 -0.019 0.000 0.966 112 K CB -0.643 31.845 32.500 -0.021 0.000 0.754 112 K HN 0.350 nan 8.250 nan 0.000 0.466 113 D N 0.954 121.344 120.400 -0.018 0.000 2.117 113 D HA -0.099 4.541 4.640 0.000 0.000 0.197 113 D C 1.790 178.075 176.300 -0.025 0.000 0.987 113 D CA 1.010 55.005 54.000 -0.008 0.000 0.829 113 D CB 0.055 40.862 40.800 0.012 0.000 0.961 113 D HN 0.114 nan 8.370 nan 0.000 0.460 114 I N -0.427 120.109 120.570 -0.057 0.000 2.202 114 I HA -0.215 3.956 4.170 0.000 0.000 0.242 114 I C 2.438 178.520 176.117 -0.058 0.000 1.091 114 I CA 0.504 61.754 61.300 -0.084 0.000 1.368 114 I CB -0.230 37.687 38.000 -0.138 0.000 1.058 114 I HN -0.002 nan 8.210 nan 0.000 0.410 115 V N -0.135 119.758 119.914 -0.036 0.000 2.261 115 V HA -0.316 3.804 4.120 0.000 0.000 0.246 115 V C 2.626 178.712 176.094 -0.013 0.000 1.047 115 V CA 2.255 64.546 62.300 -0.016 0.000 1.015 115 V CB -0.568 31.245 31.823 -0.018 0.000 0.642 115 V HN 0.440 nan 8.190 nan 0.000 0.446 116 S N -0.659 115.031 115.700 -0.016 0.000 2.365 116 S HA -0.273 4.198 4.470 0.000 0.000 0.225 116 S C 2.171 176.766 174.600 -0.009 0.000 1.039 116 S CA 2.045 60.239 58.200 -0.010 0.000 1.033 116 S CB -0.233 62.962 63.200 -0.008 0.000 0.887 116 S HN 0.561 nan 8.310 nan 0.000 0.447 117 R N -0.004 120.485 120.500 -0.017 0.000 2.073 117 R HA 0.098 4.439 4.340 0.000 0.000 0.229 117 R C 2.345 178.634 176.300 -0.019 0.000 1.120 117 R CA 1.519 57.608 56.100 -0.019 0.000 0.967 117 R CB -0.429 29.853 30.300 -0.029 0.000 0.862 117 R HN 0.444 nan 8.270 nan 0.000 0.436 118 I N 1.407 121.962 120.570 -0.025 0.000 2.208 118 I HA -0.313 3.858 4.170 0.000 0.000 0.245 118 I C 1.689 177.806 176.117 0.001 0.000 1.097 118 I CA 1.173 62.464 61.300 -0.013 0.000 1.363 118 I CB -0.317 37.676 38.000 -0.011 0.000 1.051 118 I HN 0.166 nan 8.210 nan 0.000 0.413 119 N N 0.314 119.017 118.700 0.005 0.000 2.120 119 N HA -0.168 4.573 4.740 0.000 0.000 0.188 119 N C 1.925 177.439 175.510 0.006 0.000 1.024 119 N CA 2.132 55.188 53.050 0.010 0.000 0.852 119 N CB -0.664 37.831 38.487 0.013 0.000 1.003 119 N HN 0.475 nan 8.380 nan 0.000 0.424 120 T N -3.584 110.972 114.554 0.003 0.000 3.067 120 T HA 0.049 4.399 4.350 0.000 0.000 0.261 120 T C 1.575 176.278 174.700 0.005 0.000 1.110 120 T CA 0.869 62.971 62.100 0.004 0.000 1.113 120 T CB -0.437 68.433 68.868 0.003 0.000 0.917 120 T HN 0.002 nan 8.240 nan 0.000 0.499 121 T N 0.875 115.433 114.554 0.005 0.000 3.085 121 T HA 0.386 4.736 4.350 0.000 0.000 0.263 121 T C 1.670 176.377 174.700 0.011 0.000 1.127 121 T CA 0.727 62.833 62.100 0.011 0.000 1.103 121 T CB -0.355 68.522 68.868 0.014 0.000 0.921 121 T HN 0.771 nan 8.240 nan 0.000 0.510 122 G N 0.675 109.478 108.800 0.005 0.000 2.184 122 G HA2 -0.079 3.882 3.960 0.000 0.000 0.206 122 G HA3 -0.079 3.882 3.960 0.000 0.000 0.206 122 G C 0.390 175.284 174.900 -0.010 0.000 0.995 122 G CA -0.373 44.725 45.100 -0.002 0.000 0.651 122 G HN 0.826 nan 8.290 nan 0.000 0.511 123 G N -0.608 108.190 108.800 -0.003 0.000 2.588 123 G HA2 0.591 4.551 3.960 0.000 0.000 0.281 123 G HA3 0.591 4.551 3.960 0.000 0.000 0.281 123 G C -0.106 174.793 174.900 -0.001 0.000 1.236 123 G CA -0.756 44.339 45.100 -0.008 0.000 0.969 123 G HN 0.423 nan 8.290 nan 0.000 0.504 124 R N -0.091 120.410 120.500 0.002 0.000 2.407 124 R HA 0.526 4.866 4.340 0.000 0.000 0.298 124 R C -0.260 176.144 176.300 0.174 0.000 1.166 124 R CA -0.346 55.792 56.100 0.063 0.000 1.006 124 R CB 1.606 31.874 30.300 -0.052 0.000 1.145 124 R HN 0.593 nan 8.270 nan 0.000 0.538 125 A N 2.314 125.214 122.820 0.134 0.000 2.303 125 A HA 0.717 5.038 4.320 0.000 0.000 0.317 125 A C -0.447 177.194 177.584 0.096 0.000 1.149 125 A CA -0.565 51.544 52.037 0.120 0.000 0.822 125 A CB 1.206 20.241 19.000 0.058 0.000 1.131 125 A HN 0.392 nan 8.150 nan 0.000 0.493 126 V N 1.156 121.111 119.914 0.069 0.000 2.623 126 V HA 0.615 4.735 4.120 0.000 0.000 0.304 126 V C 0.528 176.538 176.094 -0.140 0.000 1.054 126 V CA -0.251 61.994 62.300 -0.092 0.000 0.882 126 V CB 1.812 33.553 31.823 -0.137 0.000 1.002 126 V HN 1.214 nan 8.190 nan 0.000 0.424 127 G N 3.454 112.099 108.800 -0.258 0.000 2.322 127 G HA2 0.696 4.656 3.960 0.000 0.000 0.309 127 G HA3 0.696 4.656 3.960 0.000 0.000 0.309 127 G C -1.143 173.548 174.900 -0.347 0.000 1.121 127 G CA -0.136 44.873 45.100 -0.152 0.000 0.886 127 G HN 0.377 nan 8.290 nan 0.000 0.447 128 F N 0.552 120.528 119.950 0.044 0.000 2.618 128 F HA 0.648 5.175 4.527 0.000 0.000 0.332 128 F C 0.948 176.766 175.800 0.030 0.000 1.061 128 F CA -0.746 57.270 58.000 0.026 0.000 0.974 128 F CB 1.938 40.947 39.000 0.015 0.000 1.310 128 F HN 0.722 nan 8.300 nan 0.000 0.491 129 C N -1.149 118.288 119.300 0.228 0.000 2.871 129 C HA 0.786 5.246 4.460 0.000 0.000 0.351 129 C C 1.522 176.581 174.990 0.115 0.000 1.338 129 C CA -0.057 59.036 59.018 0.125 0.000 1.686 129 C CB 0.997 28.779 27.740 0.070 0.000 2.135 129 C HN 1.033 nan 8.230 nan 0.000 0.476 130 G N 0.004 108.842 108.800 0.064 0.000 2.450 130 G HA2 -0.153 3.807 3.960 0.000 0.000 0.220 130 G HA3 -0.153 3.807 3.960 0.000 0.000 0.220 130 G C 1.506 176.434 174.900 0.046 0.000 1.130 130 G CA 1.863 46.989 45.100 0.042 0.000 0.760 130 G HN 1.187 nan 8.290 nan 0.000 0.557 131 T N 0.033 114.622 114.554 0.059 0.000 2.951 131 T HA -0.029 4.322 4.350 0.000 0.000 0.268 131 T C 0.718 175.456 174.700 0.063 0.000 1.073 131 T CA 0.487 62.618 62.100 0.053 0.000 1.134 131 T CB -0.407 68.489 68.868 0.047 0.000 0.884 131 T HN 0.178 nan 8.240 nan 0.000 0.479 132 D N 1.766 122.229 120.400 0.106 0.000 2.412 132 D HA 0.282 4.922 4.640 0.000 0.000 0.257 132 D C 1.345 177.712 176.300 0.111 0.000 1.217 132 D CA 1.063 55.158 54.000 0.159 0.000 0.897 132 D CB 0.423 41.427 40.800 0.340 0.000 1.132 132 D HN 0.585 nan 8.370 nan 0.000 0.493 133 G N 3.913 112.758 108.800 0.075 0.000 2.203 133 G HA2 -0.412 3.549 3.960 0.000 0.000 0.263 133 G HA3 -0.412 3.549 3.960 0.000 0.000 0.263 133 G C 0.702 175.600 174.900 -0.003 0.000 1.012 133 G CA 0.202 45.318 45.100 0.027 0.000 0.749 133 G HN 0.650 nan 8.290 nan 0.000 0.512 134 R N -1.758 118.747 120.500 0.008 0.000 3.516 134 R HA -0.210 4.130 4.340 0.000 0.000 0.271 134 R C 1.766 178.051 176.300 -0.025 0.000 1.098 134 R CA 1.093 57.191 56.100 -0.003 0.000 0.732 134 R CB -2.038 28.259 30.300 -0.005 0.000 1.152 134 R HN 0.621 nan 8.270 nan 0.000 0.455 135 L N -0.181 121.017 121.223 -0.041 0.000 2.013 135 L HA -0.153 4.187 4.340 0.000 0.000 0.212 135 L C 0.620 177.462 176.870 -0.046 0.000 1.073 135 L CA 1.801 56.594 54.840 -0.079 0.000 0.753 135 L CB 0.233 42.220 42.059 -0.120 0.000 0.890 135 L HN 0.062 nan 8.230 nan 0.000 0.432 136 V N 0.650 120.552 119.914 -0.020 0.000 2.483 136 V HA 0.289 4.410 4.120 0.000 0.000 0.297 136 V C -0.096 175.995 176.094 -0.004 0.000 1.027 136 V CA -0.549 61.744 62.300 -0.012 0.000 0.855 136 V CB 2.154 33.976 31.823 -0.001 0.000 0.995 136 V HN 0.055 nan 8.190 nan 0.000 0.424 137 L N 4.409 125.622 121.223 -0.015 0.000 2.275 137 L HA 0.775 5.115 4.340 0.000 0.000 0.288 137 L C 0.492 177.336 176.870 -0.043 0.000 1.046 137 L CA -0.252 54.577 54.840 -0.020 0.000 0.805 137 L CB 1.469 43.512 42.059 -0.026 0.000 1.193 137 L HN 0.833 nan 8.230 nan 0.000 0.426 138 A N 5.836 128.623 122.820 -0.056 0.000 2.293 138 A HA 0.733 5.054 4.320 0.000 0.000 0.302 138 A C -0.395 177.014 177.584 -0.291 0.000 1.119 138 A CA -0.567 51.383 52.037 -0.145 0.000 0.823 138 A CB 0.875 19.815 19.000 -0.099 0.000 1.097 138 A HN 0.895 nan 8.150 nan 0.000 0.491 139 R N 0.587 120.866 120.500 -0.368 0.000 2.867 139 R HA 0.723 5.063 4.340 0.000 0.000 0.268 139 R C -3.285 172.687 176.300 -0.548 0.000 1.014 139 R CA -1.955 53.887 56.100 -0.429 0.000 0.946 139 R CB 0.892 31.061 30.300 -0.219 0.000 1.208 139 R HN 0.332 nan 8.270 nan 0.000 0.477 140 P HA -0.020 nan 4.420 nan 0.000 0.271 140 P C -0.857 176.416 177.300 -0.045 0.000 1.216 140 P CA 0.009 62.986 63.100 -0.205 0.000 0.776 140 P CB 0.372 32.070 31.700 -0.003 0.000 0.881 141 H N 3.116 122.175 119.070 -0.018 0.000 2.852 141 H HA -0.023 4.533 4.556 0.000 0.000 0.362 141 H C 0.798 176.120 175.328 -0.011 0.000 1.122 141 H CA 0.696 56.742 56.048 -0.004 0.000 1.419 141 H CB 0.658 30.441 29.762 0.036 0.000 1.401 141 H HN 0.417 nan 8.280 nan 0.000 0.609 142 D N 1.940 122.184 120.400 -0.260 0.000 2.149 142 D HA -0.176 4.465 4.640 0.000 0.000 0.198 142 D C 0.715 177.065 176.300 0.084 0.000 0.990 142 D CA 1.068 55.015 54.000 -0.089 0.000 0.839 142 D CB -0.013 40.690 40.800 -0.162 0.000 0.948 142 D HN 0.467 nan 8.370 nan 0.000 0.460 143 Q N 1.858 121.853 119.800 0.324 0.000 2.244 143 Q HA 0.019 4.359 4.340 0.000 0.000 0.276 143 Q C -0.534 175.513 176.000 0.078 0.000 1.122 143 Q CA 0.475 56.400 55.803 0.204 0.000 0.920 143 Q CB 0.137 28.998 28.738 0.205 0.000 1.186 143 Q HN 0.117 nan 8.270 nan 0.000 0.393 144 E N 1.733 121.932 120.200 -0.001 0.000 2.322 144 E HA 0.490 4.840 4.350 0.000 0.000 0.257 144 E C 0.578 177.109 176.600 -0.115 0.000 1.155 144 E CA 0.150 56.523 56.400 -0.044 0.000 0.936 144 E CB 0.645 30.323 29.700 -0.037 0.000 1.130 144 E HN 0.861 nan 8.360 nan 0.000 0.465 145 G N 0.892 109.621 108.800 -0.118 0.000 2.166 145 G HA2 -0.276 3.685 3.960 0.000 0.000 0.260 145 G HA3 -0.276 3.685 3.960 0.000 0.000 0.260 145 G C 0.592 175.385 174.900 -0.177 0.000 0.986 145 G CA 0.909 45.922 45.100 -0.144 0.000 0.683 145 G HN 0.560 nan 8.290 nan 0.000 0.527 146 I N -3.249 117.218 120.570 -0.171 0.000 4.009 146 I HA 0.580 4.750 4.170 0.000 0.000 0.331 146 I C 1.302 177.339 176.117 -0.132 0.000 1.462 146 I CA 0.275 61.481 61.300 -0.156 0.000 1.117 146 I CB 0.200 38.104 38.000 -0.161 0.000 1.091 146 I HN 1.150 nan 8.210 nan 0.000 0.410 147 G N 2.484 111.169 108.800 -0.193 0.000 2.509 147 G HA2 -0.307 3.653 3.960 0.000 0.000 0.259 147 G HA3 -0.307 3.653 3.960 0.000 0.000 0.259 147 G C -0.281 174.405 174.900 -0.356 0.000 1.169 147 G CA 0.261 45.160 45.100 -0.335 0.000 0.953 147 G HN 0.315 nan 8.290 nan 0.000 0.563 148 F N 1.472 121.352 119.950 -0.116 0.000 2.871 148 F HA 0.484 5.012 4.527 0.000 0.000 0.317 148 F C 1.014 176.835 175.800 0.035 0.000 1.193 148 F CA -0.279 57.572 58.000 -0.249 0.000 1.311 148 F CB 0.463 39.100 39.000 -0.605 0.000 1.380 148 F HN 0.257 nan 8.300 nan 0.000 0.557 149 V N 0.806 120.875 119.914 0.257 0.000 2.498 149 V HA 0.570 4.690 4.120 0.000 0.000 0.279 149 V C 0.775 177.122 176.094 0.421 0.000 1.048 149 V CA -0.616 61.834 62.300 0.250 0.000 0.967 149 V CB 0.920 32.769 31.823 0.044 0.000 0.988 149 V HN 0.492 nan 8.190 nan 0.000 0.473 150 G N 2.943 111.967 108.800 0.375 0.000 2.471 150 G HA2 0.648 4.608 3.960 0.000 0.000 0.332 150 G HA3 0.648 4.608 3.960 0.000 0.000 0.332 150 G C -1.062 173.939 174.900 0.169 0.000 1.176 150 G CA -0.332 44.896 45.100 0.213 0.000 0.949 150 G HN 0.625 nan 8.290 nan 0.000 0.488 151 E N -0.433 119.786 120.200 0.032 0.000 2.244 151 E HA 0.493 4.843 4.350 0.000 0.000 0.266 151 E C -0.557 176.020 176.600 -0.037 0.000 0.914 151 E CA -0.675 55.730 56.400 0.009 0.000 0.794 151 E CB 1.963 31.610 29.700 -0.089 0.000 1.210 151 E HN 0.210 nan 8.360 nan 0.000 0.414 152 V N 5.309 125.212 119.914 -0.019 0.000 2.439 152 V HA 0.068 4.188 4.120 0.000 0.000 0.271 152 V C 1.425 177.490 176.094 -0.048 0.000 1.040 152 V CA 0.332 62.616 62.300 -0.027 0.000 1.002 152 V CB 0.486 32.303 31.823 -0.010 0.000 1.000 152 V HN 0.749 nan 8.190 nan 0.000 0.477 153 N N 2.942 121.605 118.700 -0.061 0.000 2.305 153 N HA -0.019 4.722 4.740 0.000 0.000 0.179 153 N C 0.598 176.080 175.510 -0.045 0.000 1.019 153 N CA 0.933 53.944 53.050 -0.064 0.000 0.869 153 N CB 0.469 38.908 38.487 -0.081 0.000 1.000 153 N HN 0.760 nan 8.380 nan 0.000 0.431 154 S N -0.503 115.174 115.700 -0.038 0.000 2.570 154 S HA 0.563 5.033 4.470 0.000 0.000 0.270 154 S C -1.086 173.498 174.600 -0.027 0.000 1.149 154 S CA -0.840 57.343 58.200 -0.030 0.000 0.837 154 S CB 2.308 65.491 63.200 -0.028 0.000 1.124 154 S HN -0.122 nan 8.310 nan 0.000 0.465 155 V N 1.676 121.574 119.914 -0.026 0.000 2.656 155 V HA 0.595 4.715 4.120 0.000 0.000 0.307 155 V C -0.561 175.513 176.094 -0.033 0.000 1.051 155 V CA -0.694 61.588 62.300 -0.030 0.000 0.893 155 V CB 1.562 33.369 31.823 -0.027 0.000 0.999 155 V HN 1.015 nan 8.190 nan 0.000 0.426 156 N N 1.603 120.277 118.700 -0.043 0.000 2.524 156 N HA 0.253 4.993 4.740 0.000 0.000 0.261 156 N C 0.771 176.240 175.510 -0.068 0.000 0.998 156 N CA -0.023 52.999 53.050 -0.046 0.000 0.915 156 N CB 1.470 39.933 38.487 -0.040 0.000 1.187 156 N HN 0.702 nan 8.380 nan 0.000 0.507 157 S N 2.098 117.761 115.700 -0.062 0.000 2.575 157 S HA 0.035 4.505 4.470 0.000 0.000 0.215 157 S C 1.053 175.605 174.600 -0.081 0.000 0.966 157 S CA -0.034 58.119 58.200 -0.079 0.000 0.911 157 S CB 0.020 63.188 63.200 -0.054 0.000 0.780 157 S HN 0.649 nan 8.310 nan 0.000 0.514 158 E N 1.224 121.387 120.200 -0.063 0.000 2.171 158 E HA -0.138 4.213 4.350 0.000 0.000 0.197 158 E C 1.734 178.294 176.600 -0.067 0.000 0.997 158 E CA 1.621 57.991 56.400 -0.051 0.000 0.810 158 E CB -0.403 29.275 29.700 -0.037 0.000 0.738 158 E HN 0.609 nan 8.360 nan 0.000 0.467 159 V N 0.998 120.844 119.914 -0.113 0.000 2.488 159 V HA -0.170 3.950 4.120 0.000 0.000 0.246 159 V C 2.267 178.244 176.094 -0.194 0.000 1.046 159 V CA 1.575 63.788 62.300 -0.145 0.000 1.053 159 V CB -0.664 31.025 31.823 -0.223 0.000 0.679 159 V HN 0.353 nan 8.190 nan 0.000 0.458 160 I N -3.122 117.302 120.570 -0.244 0.000 3.645 160 I HA 0.201 4.371 4.170 0.000 0.000 0.300 160 I C 2.260 178.340 176.117 -0.061 0.000 1.260 160 I CA 0.720 61.895 61.300 -0.209 0.000 1.365 160 I CB -0.249 37.576 38.000 -0.292 0.000 1.077 160 I HN 0.063 nan 8.210 nan 0.000 0.439 161 E N 2.366 122.537 120.200 -0.048 0.000 2.072 161 E HA -0.083 4.267 4.350 0.000 0.000 0.191 161 E C -0.356 176.257 176.600 0.022 0.000 0.985 161 E CA 1.506 57.902 56.400 -0.007 0.000 0.801 161 E CB -1.174 28.519 29.700 -0.011 0.000 0.750 161 E HN 0.397 nan 8.360 nan 0.000 0.452 162 P HA -0.109 nan 4.420 nan 0.000 0.217 162 P C 1.669 179.022 177.300 0.088 0.000 1.150 162 P CA 0.997 64.124 63.100 0.045 0.000 0.832 162 P CB -0.105 31.614 31.700 0.031 0.000 0.787 163 L N -1.489 119.785 121.223 0.085 0.000 2.012 163 L HA -0.188 4.152 4.340 0.000 0.000 0.210 163 L C 2.502 179.518 176.870 0.242 0.000 1.073 163 L CA 1.428 56.367 54.840 0.164 0.000 0.748 163 L CB -1.040 41.077 42.059 0.096 0.000 0.891 163 L HN -0.019 nan 8.230 nan 0.000 0.431 164 L N -0.320 120.988 121.223 0.142 0.000 2.012 164 L HA -0.259 4.081 4.340 0.000 0.000 0.210 164 L C 2.559 179.488 176.870 0.098 0.000 1.073 164 L CA 1.490 56.399 54.840 0.115 0.000 0.748 164 L CB -0.504 41.596 42.059 0.068 0.000 0.891 164 L HN 0.292 nan 8.230 nan 0.000 0.431 165 E N -0.184 120.065 120.200 0.083 0.000 2.147 165 E HA -0.260 4.090 4.350 0.000 0.000 0.199 165 E C 2.087 178.730 176.600 0.072 0.000 1.005 165 E CA 1.313 57.753 56.400 0.066 0.000 0.810 165 E CB -0.055 29.679 29.700 0.056 0.000 0.736 165 E HN 0.408 nan 8.360 nan 0.000 0.460 166 R N -1.087 119.486 120.500 0.122 0.000 2.310 166 R HA 0.107 4.447 4.340 0.000 0.000 0.202 166 R C 0.996 177.294 176.300 -0.005 0.000 0.933 166 R CA 0.498 56.665 56.100 0.112 0.000 1.054 166 R CB 0.712 31.163 30.300 0.252 0.000 0.985 166 R HN 0.261 nan 8.270 nan 0.000 0.489 167 G N -0.236 108.576 108.800 0.020 0.000 2.157 167 G HA2 -0.295 3.666 3.960 0.000 0.000 0.239 167 G HA3 -0.295 3.666 3.960 0.000 0.000 0.239 167 G C -0.199 174.639 174.900 -0.104 0.000 0.982 167 G CA -0.413 44.649 45.100 -0.063 0.000 0.650 167 G HN 0.246 nan 8.290 nan 0.000 0.527 168 Y N -0.346 119.977 120.300 0.040 0.000 2.314 168 Y HA 0.586 5.136 4.550 0.000 0.000 0.334 168 Y C 1.376 177.311 175.900 0.058 0.000 1.266 168 Y CA -0.265 57.864 58.100 0.050 0.000 1.391 168 Y CB 0.671 39.173 38.460 0.069 0.000 1.306 168 Y HN 0.099 nan 8.280 nan 0.000 0.558 169 I N 4.572 125.282 120.570 0.234 0.000 2.337 169 I HA 0.262 4.433 4.170 0.000 0.000 0.285 169 I C -2.486 173.742 176.117 0.185 0.000 1.041 169 I CA -2.218 59.178 61.300 0.159 0.000 1.199 169 I CB 0.806 38.866 38.000 0.099 0.000 1.370 169 I HN 0.274 nan 8.210 nan 0.000 0.470 170 P HA 0.077 nan 4.420 nan 0.000 0.268 170 P C -0.647 176.780 177.300 0.212 0.000 1.204 170 P CA -0.057 63.200 63.100 0.262 0.000 0.768 170 P CB 0.813 32.640 31.700 0.212 0.000 0.842 171 V N 5.785 125.839 119.914 0.234 0.000 2.350 171 V HA 0.357 4.477 4.120 0.000 0.000 0.285 171 V C 0.234 176.500 176.094 0.286 0.000 1.014 171 V CA -0.332 62.098 62.300 0.217 0.000 0.831 171 V CB 0.939 32.849 31.823 0.146 0.000 1.000 171 V HN 0.392 nan 8.190 nan 0.000 0.433 172 I N 4.603 125.334 120.570 0.269 0.000 2.362 172 I HA 0.429 4.599 4.170 0.000 0.000 0.289 172 I C 0.617 176.757 176.117 0.038 0.000 0.994 172 I CA -0.099 61.317 61.300 0.194 0.000 1.158 172 I CB 2.007 40.081 38.000 0.124 0.000 1.315 172 I HN 0.688 nan 8.210 nan 0.000 0.451 173 S N 2.855 118.523 115.700 -0.052 0.000 2.632 173 S HA 0.231 4.701 4.470 0.000 0.000 0.271 173 S C 0.882 175.367 174.600 -0.192 0.000 1.260 173 S CA -0.515 57.432 58.200 -0.422 0.000 1.010 173 S CB 1.569 64.638 63.200 -0.219 0.000 0.965 173 S HN 0.700 nan 8.310 nan 0.000 0.534 174 S N 0.305 115.882 115.700 -0.205 0.000 2.650 174 S HA 0.151 4.621 4.470 0.000 0.000 0.219 174 S C 0.325 174.920 174.600 -0.009 0.000 0.960 174 S CA -0.501 57.656 58.200 -0.072 0.000 0.925 174 S CB -0.583 62.586 63.200 -0.052 0.000 0.775 174 S HN 0.551 nan 8.310 nan 0.000 0.525 175 V N 2.082 121.992 119.914 -0.006 0.000 2.546 175 V HA 0.731 4.851 4.120 0.000 0.000 0.284 175 V C 0.346 176.471 176.094 0.052 0.000 1.050 175 V CA 0.067 62.387 62.300 0.033 0.000 0.981 175 V CB 0.700 32.534 31.823 0.017 0.000 0.990 175 V HN 0.629 nan 8.190 nan 0.000 0.474 176 A N 4.059 126.933 122.820 0.091 0.000 2.549 176 A HA 0.884 5.204 4.320 0.000 0.000 0.297 176 A C -0.309 177.361 177.584 0.143 0.000 1.061 176 A CA -0.300 51.791 52.037 0.091 0.000 0.690 176 A CB 1.563 20.601 19.000 0.064 0.000 1.287 176 A HN 1.279 nan 8.150 nan 0.000 0.402 177 A N 1.406 124.293 122.820 0.111 0.000 2.401 177 A HA 0.520 4.840 4.320 0.000 0.000 0.259 177 A C 0.274 177.948 177.584 0.149 0.000 1.103 177 A CA 0.170 52.294 52.037 0.145 0.000 0.789 177 A CB -0.235 18.814 19.000 0.082 0.000 1.035 177 A HN 1.000 nan 8.150 nan 0.000 0.491 178 D N 0.471 121.027 120.400 0.261 0.000 2.438 178 D HA -0.143 4.498 4.640 0.000 0.000 0.230 178 D C 1.518 177.867 176.300 0.082 0.000 1.248 178 D CA 1.359 55.459 54.000 0.167 0.000 0.883 178 D CB 0.550 41.567 40.800 0.361 0.000 1.233 178 D HN 0.720 nan 8.370 nan 0.000 0.500 179 E N 1.031 121.255 120.200 0.040 0.000 2.418 179 E HA -0.206 4.144 4.350 0.000 0.000 0.197 179 E C 0.401 177.026 176.600 0.042 0.000 1.026 179 E CA 0.678 57.096 56.400 0.029 0.000 0.862 179 E CB -0.060 29.645 29.700 0.008 0.000 0.799 179 E HN 0.373 nan 8.360 nan 0.000 0.518 180 N N 0.064 118.804 118.700 0.066 0.000 2.299 180 N HA 0.078 4.818 4.740 0.000 0.000 0.187 180 N C 0.995 176.537 175.510 0.055 0.000 1.099 180 N CA 0.895 53.980 53.050 0.059 0.000 0.867 180 N CB 1.449 39.978 38.487 0.071 0.000 0.974 180 N HN 0.432 nan 8.380 nan 0.000 0.477 181 G N 0.839 109.679 108.800 0.067 0.000 2.255 181 G HA2 -0.235 3.725 3.960 0.000 0.000 0.196 181 G HA3 -0.235 3.725 3.960 0.000 0.000 0.196 181 G C 0.061 174.981 174.900 0.034 0.000 0.998 181 G CA -0.320 44.806 45.100 0.042 0.000 0.656 181 G HN 0.357 nan 8.290 nan 0.000 0.490 182 Q N 2.167 122.009 119.800 0.069 0.000 2.297 182 Q HA 0.621 4.961 4.340 0.000 0.000 0.267 182 Q C 0.486 176.496 176.000 0.017 0.000 1.006 182 Q CA 0.312 56.103 55.803 -0.019 0.000 0.896 182 Q CB 0.616 29.371 28.738 0.029 0.000 1.186 182 Q HN 0.307 nan 8.270 nan 0.000 0.392 183 S N 3.689 119.296 115.700 -0.156 0.000 2.576 183 S HA 0.445 4.915 4.470 0.000 0.000 0.276 183 S C -0.693 173.803 174.600 -0.174 0.000 1.339 183 S CA -0.138 58.014 58.200 -0.080 0.000 1.039 183 S CB 0.210 63.333 63.200 -0.129 0.000 0.902 183 S HN 0.505 nan 8.310 nan 0.000 0.516 184 F N 1.417 121.374 119.950 0.011 0.000 2.576 184 F HA 0.387 4.915 4.527 0.000 0.000 0.313 184 F C 0.223 176.054 175.800 0.052 0.000 1.078 184 F CA -1.037 57.010 58.000 0.078 0.000 0.921 184 F CB 1.532 40.595 39.000 0.105 0.000 1.232 184 F HN 0.404 nan 8.300 nan 0.000 0.459 185 N N 3.322 122.156 118.700 0.224 0.000 2.439 185 N HA 0.426 5.166 4.740 0.000 0.000 0.249 185 N C -1.229 174.374 175.510 0.154 0.000 1.003 185 N CA -0.063 53.068 53.050 0.135 0.000 0.942 185 N CB 0.270 38.803 38.487 0.077 0.000 1.115 185 N HN 0.484 nan 8.380 nan 0.000 0.505 186 I N 1.866 122.509 120.570 0.121 0.000 2.412 186 I HA 0.237 4.407 4.170 0.000 0.000 0.296 186 I C 0.836 176.998 176.117 0.075 0.000 0.987 186 I CA -1.061 60.303 61.300 0.107 0.000 1.180 186 I CB 1.230 39.285 38.000 0.091 0.000 1.340 186 I HN 0.487 nan 8.210 nan 0.000 0.455 187 N N 3.992 122.739 118.700 0.078 0.000 2.359 187 N HA -0.050 4.690 4.740 0.000 0.000 0.261 187 N C 0.814 176.355 175.510 0.052 0.000 1.267 187 N CA 0.382 53.472 53.050 0.067 0.000 0.864 187 N CB 1.341 39.872 38.487 0.073 0.000 1.063 187 N HN 0.858 nan 8.380 nan 0.000 0.474 188 A N 4.130 126.974 122.820 0.041 0.000 2.015 188 A HA -0.132 4.188 4.320 0.000 0.000 0.219 188 A C 1.620 179.227 177.584 0.038 0.000 1.163 188 A CA 1.123 53.176 52.037 0.027 0.000 0.646 188 A CB -0.083 18.929 19.000 0.020 0.000 0.806 188 A HN 0.768 nan 8.150 nan 0.000 0.448 189 D N -0.323 120.103 120.400 0.044 0.000 2.104 189 D HA -0.149 4.491 4.640 0.000 0.000 0.194 189 D C 2.339 178.664 176.300 0.042 0.000 0.994 189 D CA 2.277 56.303 54.000 0.044 0.000 0.830 189 D CB -0.649 40.176 40.800 0.042 0.000 0.959 189 D HN 0.577 nan 8.370 nan 0.000 0.452 190 T N -0.934 113.648 114.554 0.046 0.000 2.867 190 T HA -0.074 4.276 4.350 0.000 0.000 0.268 190 T C 2.144 176.864 174.700 0.034 0.000 1.057 190 T CA 1.030 63.156 62.100 0.043 0.000 1.136 190 T CB -0.490 68.412 68.868 0.057 0.000 0.874 190 T HN -0.054 nan 8.240 nan 0.000 0.466 191 V N 2.226 122.160 119.914 0.033 0.000 2.295 191 V HA -0.053 4.067 4.120 0.000 0.000 0.246 191 V C 3.317 179.424 176.094 0.023 0.000 1.049 191 V CA 1.726 64.040 62.300 0.023 0.000 1.024 191 V CB -1.542 30.291 31.823 0.016 0.000 0.648 191 V HN 0.704 nan 8.190 nan 0.000 0.447 192 A N 0.544 123.382 122.820 0.031 0.000 1.908 192 A HA -0.161 4.160 4.320 0.000 0.000 0.218 192 A C 2.420 180.021 177.584 0.030 0.000 1.181 192 A CA 2.162 54.221 52.037 0.037 0.000 0.627 192 A CB -1.293 17.737 19.000 0.051 0.000 0.818 192 A HN 0.548 nan 8.150 nan 0.000 0.445 193 G N -0.699 108.117 108.800 0.027 0.000 2.422 193 G HA2 -0.160 3.800 3.960 0.000 0.000 0.218 193 G HA3 -0.160 3.800 3.960 0.000 0.000 0.218 193 G C 1.375 176.284 174.900 0.013 0.000 1.146 193 G CA 1.028 46.140 45.100 0.021 0.000 0.769 193 G HN 0.486 nan 8.290 nan 0.000 0.547 194 E N 0.592 120.798 120.200 0.011 0.000 2.112 194 E HA -0.006 4.344 4.350 0.000 0.000 0.190 194 E C 2.682 179.282 176.600 -0.001 0.000 0.979 194 E CA 0.145 56.547 56.400 0.003 0.000 0.814 194 E CB -0.205 29.495 29.700 0.000 0.000 0.762 194 E HN 0.353 nan 8.360 nan 0.000 0.460 195 I N 1.378 121.949 120.570 0.002 0.000 2.179 195 I HA -0.223 3.947 4.170 0.000 0.000 0.242 195 I C 2.393 178.511 176.117 0.002 0.000 1.088 195 I CA 1.143 62.441 61.300 -0.003 0.000 1.357 195 I CB -1.386 36.616 38.000 0.003 0.000 1.051 195 I HN -0.041 nan 8.210 nan 0.000 0.409 196 A N 1.180 124.006 122.820 0.010 0.000 1.892 196 A HA -0.206 4.114 4.320 0.000 0.000 0.218 196 A C 2.606 180.194 177.584 0.007 0.000 1.188 196 A CA 2.469 54.513 52.037 0.011 0.000 0.631 196 A CB -0.915 18.095 19.000 0.016 0.000 0.822 196 A HN 0.442 nan 8.150 nan 0.000 0.447 197 A N -0.344 122.479 122.820 0.005 0.000 1.902 197 A HA 0.132 4.452 4.320 0.000 0.000 0.217 197 A C 2.519 180.102 177.584 -0.001 0.000 1.181 197 A CA 2.274 54.312 52.037 0.002 0.000 0.623 197 A CB -1.043 17.958 19.000 0.000 0.000 0.818 197 A HN 1.141 nan 8.150 nan 0.000 0.443 198 A N -0.483 122.334 122.820 -0.005 0.000 1.902 198 A HA 0.018 4.338 4.320 0.000 0.000 0.217 198 A C 1.984 179.564 177.584 -0.008 0.000 1.181 198 A CA 1.426 53.457 52.037 -0.010 0.000 0.623 198 A CB -0.493 18.496 19.000 -0.018 0.000 0.818 198 A HN 0.465 nan 8.150 nan 0.000 0.443 199 L N -0.540 120.680 121.223 -0.004 0.000 2.599 199 L HA 0.046 4.386 4.340 0.000 0.000 0.230 199 L C 0.874 177.748 176.870 0.007 0.000 1.141 199 L CA 0.309 55.149 54.840 -0.000 0.000 0.877 199 L CB -0.595 41.466 42.059 0.002 0.000 1.009 199 L HN 0.651 nan 8.230 nan 0.000 0.447 200 N N 1.059 119.763 118.700 0.007 0.000 2.727 200 N HA -0.186 4.554 4.740 0.000 0.000 0.249 200 N C 0.277 175.798 175.510 0.018 0.000 1.048 200 N CA 0.108 53.165 53.050 0.012 0.000 0.714 200 N CB -0.112 38.383 38.487 0.013 0.000 0.959 200 N HN 0.378 nan 8.380 nan 0.000 0.544 201 A N 0.515 123.345 122.820 0.016 0.000 2.466 201 A HA 0.080 4.401 4.320 0.000 0.000 0.238 201 A C 1.198 178.796 177.584 0.022 0.000 1.074 201 A CA 0.527 52.574 52.037 0.018 0.000 0.774 201 A CB 0.501 19.509 19.000 0.013 0.000 1.015 201 A HN 0.635 nan 8.150 nan 0.000 0.498 202 E N 0.616 120.830 120.200 0.023 0.000 2.072 202 E HA -0.024 4.326 4.350 0.000 0.000 0.190 202 E C 0.060 176.665 176.600 0.008 0.000 0.982 202 E CA 1.559 57.978 56.400 0.032 0.000 0.803 202 E CB 0.038 29.768 29.700 0.050 0.000 0.755 202 E HN 0.596 nan 8.360 nan 0.000 0.453 203 K N -0.137 120.251 120.400 -0.020 0.000 2.422 203 K HA 0.371 4.692 4.320 0.000 0.000 0.251 203 K C -1.555 175.060 176.600 0.025 0.000 0.933 203 K CA -1.118 55.175 56.287 0.010 0.000 0.798 203 K CB 2.241 34.717 32.500 -0.039 0.000 1.238 203 K HN 0.015 nan 8.250 nan 0.000 0.428 204 L N 3.851 125.105 121.223 0.051 0.000 2.296 204 L HA 0.533 4.873 4.340 0.000 0.000 0.286 204 L C -1.294 175.631 176.870 0.092 0.000 1.023 204 L CA -0.200 54.671 54.840 0.051 0.000 0.812 204 L CB 0.801 42.881 42.059 0.034 0.000 1.223 204 L HN 0.555 nan 8.230 nan 0.000 0.421 205 I N 6.399 127.013 120.570 0.075 0.000 2.382 205 I HA 0.324 4.494 4.170 0.000 0.000 0.286 205 I C -0.821 175.341 176.117 0.075 0.000 1.002 205 I CA -0.537 60.815 61.300 0.086 0.000 1.135 205 I CB 1.555 39.571 38.000 0.026 0.000 1.288 205 I HN 0.473 nan 8.210 nan 0.000 0.448 206 L N 7.128 128.399 121.223 0.079 0.000 2.255 206 L HA 0.455 4.795 4.340 0.000 0.000 0.289 206 L C -0.337 176.571 176.870 0.062 0.000 1.046 206 L CA -0.559 54.321 54.840 0.067 0.000 0.816 206 L CB 0.756 42.848 42.059 0.055 0.000 1.197 206 L HN 0.432 nan 8.230 nan 0.000 0.427 207 L N 3.649 124.913 121.223 0.069 0.000 2.313 207 L HA 0.351 4.691 4.340 0.000 0.000 0.282 207 L C 0.436 177.326 176.870 0.034 0.000 1.092 207 L CA 0.385 55.261 54.840 0.061 0.000 0.831 207 L CB 1.088 43.205 42.059 0.097 0.000 1.159 207 L HN 0.605 nan 8.230 nan 0.000 0.442 208 T N 0.467 115.036 114.554 0.025 0.000 2.887 208 T HA 0.252 4.602 4.350 0.000 0.000 0.292 208 T C -0.331 174.372 174.700 0.004 0.000 1.087 208 T CA -0.567 61.541 62.100 0.013 0.000 1.009 208 T CB 1.547 70.427 68.868 0.019 0.000 1.203 208 T HN 0.446 nan 8.240 nan 0.000 0.518 209 D N 1.881 122.279 120.400 -0.004 0.000 2.561 209 D HA 0.219 4.859 4.640 0.000 0.000 0.232 209 D C 0.433 176.731 176.300 -0.004 0.000 1.198 209 D CA 0.140 54.136 54.000 -0.008 0.000 0.826 209 D CB 0.083 40.873 40.800 -0.018 0.000 0.992 209 D HN 0.594 nan 8.370 nan 0.000 0.490 210 T N -3.693 110.863 114.554 0.003 0.000 2.883 210 T HA 0.441 4.791 4.350 0.000 0.000 0.296 210 T C 0.873 175.580 174.700 0.012 0.000 1.117 210 T CA -0.850 61.254 62.100 0.006 0.000 1.006 210 T CB 1.967 70.839 68.868 0.006 0.000 1.191 210 T HN -0.249 nan 8.240 nan 0.000 0.508 211 R N 0.545 121.053 120.500 0.012 0.000 2.316 211 R HA 0.518 4.859 4.340 0.000 0.000 0.202 211 R C 1.517 177.831 176.300 0.022 0.000 1.029 211 R CA 0.925 57.035 56.100 0.016 0.000 1.018 211 R CB -0.548 29.761 30.300 0.014 0.000 0.888 211 R HN 1.136 nan 8.270 nan 0.000 0.471 212 G N 0.116 108.930 108.800 0.023 0.000 2.295 212 G HA2 -0.130 3.830 3.960 0.000 0.000 0.195 212 G HA3 -0.130 3.830 3.960 0.000 0.000 0.195 212 G C -1.138 173.775 174.900 0.023 0.000 1.269 212 G CA -0.921 44.196 45.100 0.028 0.000 1.170 212 G HN 0.032 nan 8.290 nan 0.000 0.511 213 I N 1.687 122.271 120.570 0.024 0.000 2.321 213 I HA 0.450 4.620 4.170 0.000 0.000 0.291 213 I C 0.270 176.398 176.117 0.020 0.000 0.998 213 I CA -0.497 60.815 61.300 0.020 0.000 1.227 213 I CB 1.197 39.210 38.000 0.021 0.000 1.368 213 I HN 0.329 nan 8.210 nan 0.000 0.466 214 L N 5.911 127.144 121.223 0.017 0.000 2.325 214 L HA 0.313 4.653 4.340 0.000 0.000 0.279 214 L C 1.375 178.255 176.870 0.016 0.000 1.054 214 L CA -0.261 54.588 54.840 0.016 0.000 0.804 214 L CB 1.471 43.537 42.059 0.012 0.000 1.200 214 L HN 0.643 nan 8.230 nan 0.000 0.436 215 E N 1.009 121.219 120.200 0.017 0.000 2.106 215 E HA -0.169 4.182 4.350 0.000 0.000 0.192 215 E C 0.035 176.645 176.600 0.016 0.000 0.984 215 E CA 0.913 57.324 56.400 0.019 0.000 0.806 215 E CB 0.423 30.134 29.700 0.019 0.000 0.750 215 E HN 0.589 nan 8.360 nan 0.000 0.458 216 D N -0.904 119.505 120.400 0.013 0.000 2.469 216 D HA 0.144 4.784 4.640 0.000 0.000 0.251 216 D C -2.179 174.126 176.300 0.009 0.000 1.173 216 D CA -2.451 51.556 54.000 0.011 0.000 0.882 216 D CB 1.719 42.525 40.800 0.010 0.000 1.129 216 D HN -0.136 nan 8.370 nan 0.000 0.549 217 P HA 0.017 nan 4.420 nan 0.000 0.221 217 P C 0.455 177.757 177.300 0.004 0.000 1.150 217 P CA 0.960 64.064 63.100 0.006 0.000 0.800 217 P CB 0.092 31.795 31.700 0.005 0.000 0.787 218 K N 0.715 121.117 120.400 0.004 0.000 3.173 218 K HA 0.270 4.590 4.320 0.000 0.000 0.255 218 K C 0.401 177.003 176.600 0.003 0.000 1.235 218 K CA -0.317 55.971 56.287 0.003 0.000 1.250 218 K CB -0.765 31.736 32.500 0.002 0.000 1.382 218 K HN -0.010 nan 8.250 nan 0.000 0.421 219 R N 0.616 121.119 120.500 0.004 0.000 4.298 219 R HA 0.126 4.466 4.340 0.000 0.000 0.306 219 R C -3.736 172.568 176.300 0.006 0.000 0.944 219 R CA -0.831 55.272 56.100 0.005 0.000 1.258 219 R CB 1.428 31.732 30.300 0.006 0.000 1.313 219 R HN 0.275 nan 8.270 nan 0.000 0.502 220 P HA 0.392 nan 4.420 nan 0.000 0.283 220 P C -0.835 176.469 177.300 0.008 0.000 1.278 220 P CA -0.215 62.889 63.100 0.007 0.000 0.834 220 P CB 0.875 32.579 31.700 0.007 0.000 1.150 221 E N -0.468 119.738 120.200 0.009 0.000 2.028 221 E HA 0.354 4.704 4.350 0.000 0.000 0.266 221 E C 0.546 177.153 176.600 0.012 0.000 0.962 221 E CA -0.577 55.829 56.400 0.011 0.000 0.784 221 E CB -0.602 29.105 29.700 0.012 0.000 1.114 221 E HN 0.407 nan 8.360 nan 0.000 0.414 222 S N 1.901 117.608 115.700 0.012 0.000 2.763 222 S HA 0.124 4.594 4.470 0.000 0.000 0.237 222 S C 0.697 175.306 174.600 0.015 0.000 0.966 222 S CA -0.386 57.822 58.200 0.013 0.000 1.017 222 S CB -0.921 62.286 63.200 0.013 0.000 0.780 222 S HN 0.712 nan 8.310 nan 0.000 0.476 223 L N 2.224 123.457 121.223 0.016 0.000 2.660 223 L HA 0.221 4.561 4.340 0.000 0.000 0.272 223 L C -0.273 176.610 176.870 0.021 0.000 1.194 223 L CA 0.399 55.251 54.840 0.020 0.000 0.945 223 L CB -0.177 41.895 42.059 0.021 0.000 1.212 223 L HN 0.349 nan 8.230 nan 0.000 0.490 224 I N 8.716 129.299 120.570 0.022 0.000 2.363 224 I HA 0.155 4.325 4.170 0.000 0.000 0.292 224 I C -1.337 174.796 176.117 0.027 0.000 1.075 224 I CA -1.450 59.864 61.300 0.023 0.000 1.333 224 I CB 0.700 38.714 38.000 0.022 0.000 1.415 224 I HN 0.617 nan 8.210 nan 0.000 0.502 225 P HA -0.060 nan 4.420 nan 0.000 0.217 225 P C 0.170 177.492 177.300 0.038 0.000 1.154 225 P CA 0.899 64.023 63.100 0.039 0.000 0.841 225 P CB 0.271 31.994 31.700 0.039 0.000 0.788 226 R N -0.417 120.098 120.500 0.024 0.000 2.574 226 R HA 0.606 4.946 4.340 0.000 0.000 0.288 226 R C -1.590 174.714 176.300 0.008 0.000 1.004 226 R CA -0.614 55.494 56.100 0.013 0.000 0.895 226 R CB 0.973 31.282 30.300 0.013 0.000 1.191 226 R HN -0.037 nan 8.270 nan 0.000 0.444 227 L N 2.958 124.182 121.223 0.003 0.000 2.350 227 L HA 0.541 4.882 4.340 0.000 0.000 0.260 227 L C -0.593 176.286 176.870 0.014 0.000 1.015 227 L CA -1.147 53.702 54.840 0.014 0.000 0.821 227 L CB 2.311 44.382 42.059 0.019 0.000 1.370 227 L HN 0.797 nan 8.230 nan 0.000 0.416 228 N N 0.424 119.146 118.700 0.037 0.000 2.741 228 N HA 0.461 5.201 4.740 0.000 0.000 0.310 228 N C 0.564 176.104 175.510 0.051 0.000 1.295 228 N CA -0.741 52.334 53.050 0.042 0.000 0.893 228 N CB 0.667 39.191 38.487 0.062 0.000 1.247 228 N HN 0.515 nan 8.380 nan 0.000 0.596 229 I N -0.323 120.275 120.570 0.046 0.000 2.076 229 I HA -0.129 4.041 4.170 0.000 0.000 0.237 229 I C -0.712 175.435 176.117 0.051 0.000 1.059 229 I CA 1.311 62.634 61.300 0.039 0.000 1.317 229 I CB -1.213 36.804 38.000 0.028 0.000 1.037 229 I HN 0.505 nan 8.210 nan 0.000 0.398 230 P HA -0.206 nan 4.420 nan 0.000 0.216 230 P C 1.462 178.825 177.300 0.106 0.000 1.150 230 P CA 1.671 64.808 63.100 0.061 0.000 0.843 230 P CB -0.121 31.627 31.700 0.080 0.000 0.787 231 Q N -0.210 119.720 119.800 0.217 0.000 2.050 231 Q HA -0.108 4.232 4.340 0.000 0.000 0.202 231 Q C 2.509 178.586 176.000 0.128 0.000 0.980 231 Q CA 1.904 57.874 55.803 0.279 0.000 0.840 231 Q CB -0.549 28.300 28.738 0.184 0.000 0.898 231 Q HN 0.234 nan 8.270 nan 0.000 0.424 232 S N 0.437 116.184 115.700 0.078 0.000 2.359 232 S HA -0.154 4.317 4.470 0.000 0.000 0.224 232 S C 1.782 176.401 174.600 0.032 0.000 1.035 232 S CA 0.968 59.196 58.200 0.045 0.000 1.018 232 S CB -0.176 63.042 63.200 0.030 0.000 0.876 232 S HN 0.282 nan 8.310 nan 0.000 0.448 233 R N 0.932 121.446 120.500 0.023 0.000 2.091 233 R HA -0.087 4.253 4.340 0.000 0.000 0.238 233 R C 2.380 178.675 176.300 -0.009 0.000 1.136 233 R CA 1.445 57.546 56.100 0.002 0.000 0.959 233 R CB -0.710 29.584 30.300 -0.010 0.000 0.856 233 R HN 0.422 nan 8.270 nan 0.000 0.437 234 E N 1.124 121.313 120.200 -0.017 0.000 2.058 234 E HA -0.136 4.214 4.350 0.000 0.000 0.194 234 E C 2.085 178.687 176.600 0.003 0.000 0.997 234 E CA 1.195 57.573 56.400 -0.036 0.000 0.801 234 E CB -0.319 29.339 29.700 -0.069 0.000 0.746 234 E HN 0.256 nan 8.360 nan 0.000 0.450 235 L N -0.016 121.225 121.223 0.029 0.000 2.046 235 L HA -0.166 4.174 4.340 0.000 0.000 0.208 235 L C 2.552 179.431 176.870 0.015 0.000 1.077 235 L CA 1.122 55.979 54.840 0.028 0.000 0.747 235 L CB -0.473 41.607 42.059 0.035 0.000 0.896 235 L HN 0.224 nan 8.230 nan 0.000 0.432 236 I N 0.132 120.709 120.570 0.011 0.000 2.127 236 I HA -0.302 3.868 4.170 0.000 0.000 0.241 236 I C 2.767 178.885 176.117 0.002 0.000 1.075 236 I CA 1.376 62.680 61.300 0.007 0.000 1.334 236 I CB -0.460 37.544 38.000 0.006 0.000 1.040 236 I HN 0.200 nan 8.210 nan 0.000 0.405 237 A N -0.307 122.511 122.820 -0.005 0.000 2.070 237 A HA -0.209 4.112 4.320 0.000 0.000 0.220 237 A C 2.143 179.722 177.584 -0.007 0.000 1.159 237 A CA 1.361 53.392 52.037 -0.010 0.000 0.656 237 A CB -0.447 18.540 19.000 -0.021 0.000 0.800 237 A HN 0.522 nan 8.150 nan 0.000 0.453 238 Q N -1.937 117.862 119.800 -0.003 0.000 2.360 238 Q HA 0.260 4.601 4.340 0.000 0.000 0.202 238 Q C 1.218 177.220 176.000 0.004 0.000 0.915 238 Q CA 0.360 56.164 55.803 0.001 0.000 0.943 238 Q CB 0.217 28.960 28.738 0.007 0.000 1.064 238 Q HN 0.828 nan 8.270 nan 0.000 0.511 239 G N 0.915 109.717 108.800 0.004 0.000 2.184 239 G HA2 -0.323 3.637 3.960 0.000 0.000 0.264 239 G HA3 -0.323 3.637 3.960 0.000 0.000 0.264 239 G C 0.781 175.685 174.900 0.006 0.000 0.975 239 G CA 0.509 45.611 45.100 0.004 0.000 0.642 239 G HN 0.402 nan 8.290 nan 0.000 0.536 240 I N 0.030 120.605 120.570 0.010 0.000 2.286 240 I HA -0.054 4.116 4.170 0.000 0.000 0.248 240 I C 1.269 177.393 176.117 0.012 0.000 1.115 240 I CA 1.069 62.376 61.300 0.012 0.000 1.392 240 I CB -0.091 37.920 38.000 0.018 0.000 1.065 240 I HN 0.109 nan 8.210 nan 0.000 0.418 241 V N 1.365 121.286 119.914 0.012 0.000 2.383 241 V HA 0.584 4.704 4.120 0.000 0.000 0.275 241 V C 0.440 176.539 176.094 0.008 0.000 1.036 241 V CA -0.198 62.109 62.300 0.011 0.000 0.889 241 V CB 0.757 32.588 31.823 0.014 0.000 0.985 241 V HN 0.319 nan 8.190 nan 0.000 0.459 242 G N 2.395 111.198 108.800 0.005 0.000 2.798 242 G HA2 0.697 4.658 3.960 0.000 0.000 0.286 242 G HA3 0.697 4.658 3.960 0.000 0.000 0.286 242 G C 0.302 175.202 174.900 -0.001 0.000 1.389 242 G CA 0.186 45.287 45.100 0.002 0.000 0.894 242 G HN 1.222 nan 8.290 nan 0.000 0.488 243 G N -0.262 108.536 108.800 -0.004 0.000 2.651 243 G HA2 0.042 4.002 3.960 0.000 0.000 0.315 243 G HA3 0.042 4.002 3.960 0.000 0.000 0.315 243 G C 1.431 176.327 174.900 -0.006 0.000 1.258 243 G CA 1.152 46.247 45.100 -0.009 0.000 1.002 243 G HN 1.987 nan 8.290 nan 0.000 0.551 244 G N -0.994 107.800 108.800 -0.012 0.000 2.920 244 G HA2 0.305 4.265 3.960 0.000 0.000 0.208 244 G HA3 0.305 4.265 3.960 0.000 0.000 0.208 244 G C 1.478 176.378 174.900 -0.000 0.000 1.159 244 G CA 1.536 46.631 45.100 -0.009 0.000 0.784 244 G HN 0.589 nan 8.290 nan 0.000 0.535 245 M N 0.412 120.013 119.600 0.002 0.000 2.334 245 M HA 0.290 4.770 4.480 0.000 0.000 0.266 245 M C 2.172 178.479 176.300 0.012 0.000 1.082 245 M CA 0.801 56.105 55.300 0.007 0.000 1.141 245 M CB -0.301 32.303 32.600 0.007 0.000 1.380 245 M HN 0.193 nan 8.290 nan 0.000 0.440 246 I N 1.270 121.847 120.570 0.012 0.000 2.068 246 I HA -0.287 3.883 4.170 0.000 0.000 0.238 246 I C -0.562 175.568 176.117 0.022 0.000 1.046 246 I CA 1.757 63.067 61.300 0.016 0.000 1.306 246 I CB -2.180 35.829 38.000 0.015 0.000 1.023 246 I HN 0.218 nan 8.210 nan 0.000 0.399 247 P HA -0.179 nan 4.420 nan 0.000 0.218 247 P C 1.341 178.660 177.300 0.032 0.000 1.148 247 P CA 1.674 64.795 63.100 0.035 0.000 0.822 247 P CB -0.088 31.637 31.700 0.042 0.000 0.784 248 K N -0.384 120.032 120.400 0.026 0.000 2.025 248 K HA -0.055 4.265 4.320 0.000 0.000 0.207 248 K C 2.142 178.755 176.600 0.022 0.000 1.049 248 K CA 1.131 57.432 56.287 0.025 0.000 0.933 248 K CB -0.710 31.803 32.500 0.022 0.000 0.714 248 K HN -0.048 nan 8.250 nan 0.000 0.438 249 V N 1.990 121.915 119.914 0.019 0.000 2.295 249 V HA -0.260 3.860 4.120 0.000 0.000 0.246 249 V C 1.630 177.733 176.094 0.016 0.000 1.049 249 V CA 1.899 64.208 62.300 0.016 0.000 1.024 249 V CB -0.444 31.388 31.823 0.015 0.000 0.648 249 V HN 0.298 nan 8.190 nan 0.000 0.447 250 D N -0.531 119.880 120.400 0.019 0.000 2.123 250 D HA -0.206 4.434 4.640 0.000 0.000 0.196 250 D C 2.202 178.513 176.300 0.019 0.000 0.992 250 D CA 1.809 55.821 54.000 0.019 0.000 0.833 250 D CB -0.566 40.249 40.800 0.025 0.000 0.954 250 D HN 0.572 nan 8.370 nan 0.000 0.455 251 C N 0.212 119.526 119.300 0.023 0.000 2.446 251 C HA -0.137 4.323 4.460 0.000 0.000 0.277 251 C C 3.046 178.046 174.990 0.017 0.000 1.275 251 C CA 0.633 59.666 59.018 0.024 0.000 1.727 251 C CB -1.160 26.599 27.740 0.031 0.000 2.010 251 C HN 0.407 nan 8.230 nan 0.000 0.486 252 C N 0.844 120.152 119.300 0.013 0.000 2.436 252 C HA -0.060 4.400 4.460 0.000 0.000 0.277 252 C C 2.503 177.493 174.990 0.001 0.000 1.241 252 C CA 1.460 60.481 59.018 0.004 0.000 1.721 252 C CB -1.452 26.287 27.740 -0.002 0.000 2.043 252 C HN 0.647 nan 8.230 nan 0.000 0.472 253 I N 0.253 120.825 120.570 0.004 0.000 2.163 253 I HA -0.250 3.920 4.170 0.000 0.000 0.243 253 I C 2.954 179.073 176.117 0.004 0.000 1.085 253 I CA 1.523 62.825 61.300 0.004 0.000 1.347 253 I CB -0.585 37.419 38.000 0.007 0.000 1.044 253 I HN 0.323 nan 8.210 nan 0.000 0.408 254 R N 0.074 120.577 120.500 0.005 0.000 2.096 254 R HA -0.172 4.168 4.340 0.000 0.000 0.235 254 R C 2.512 178.813 176.300 0.003 0.000 1.127 254 R CA 1.799 57.902 56.100 0.004 0.000 0.968 254 R CB -0.247 30.056 30.300 0.006 0.000 0.861 254 R HN 0.250 nan 8.270 nan 0.000 0.440 255 S N 0.352 116.055 115.700 0.004 0.000 2.371 255 S HA 0.005 4.476 4.470 0.000 0.000 0.224 255 S C 1.993 176.594 174.600 0.002 0.000 1.029 255 S CA 0.601 58.803 58.200 0.004 0.000 0.978 255 S CB -0.018 63.186 63.200 0.007 0.000 0.833 255 S HN 0.245 nan 8.310 nan 0.000 0.466 256 L N 1.089 122.312 121.223 -0.001 0.000 2.083 256 L HA -0.054 4.286 4.340 0.000 0.000 0.209 256 L C 2.762 179.634 176.870 0.003 0.000 1.083 256 L CA 1.216 56.055 54.840 -0.002 0.000 0.752 256 L CB -0.558 41.498 42.059 -0.006 0.000 0.899 256 L HN 0.361 nan 8.230 nan 0.000 0.433 257 A N -0.768 122.053 122.820 0.003 0.000 2.067 257 A HA -0.183 4.137 4.320 0.000 0.000 0.219 257 A C 2.077 179.662 177.584 0.003 0.000 1.158 257 A CA 1.118 53.157 52.037 0.004 0.000 0.661 257 A CB -0.287 18.714 19.000 0.002 0.000 0.801 257 A HN 0.500 nan 8.150 nan 0.000 0.452 258 Q N -1.760 118.041 119.800 0.002 0.000 2.403 258 Q HA 0.278 4.619 4.340 0.000 0.000 0.203 258 Q C 0.990 176.992 176.000 0.004 0.000 0.932 258 Q CA 0.392 56.196 55.803 0.002 0.000 0.945 258 Q CB 0.300 29.038 28.738 -0.000 0.000 1.045 258 Q HN 0.818 nan 8.270 nan 0.000 0.511 259 G N -0.005 108.798 108.800 0.006 0.000 2.192 259 G HA2 -0.197 3.764 3.960 0.000 0.000 0.193 259 G HA3 -0.197 3.764 3.960 0.000 0.000 0.193 259 G C 0.072 174.978 174.900 0.011 0.000 0.999 259 G CA -0.356 44.749 45.100 0.009 0.000 0.659 259 G HN 0.159 nan 8.290 nan 0.000 0.503 260 V N 0.984 120.903 119.914 0.009 0.000 2.585 260 V HA 0.234 4.354 4.120 0.000 0.000 0.296 260 V C 1.942 178.042 176.094 0.010 0.000 1.035 260 V CA 0.852 63.159 62.300 0.010 0.000 1.084 260 V CB 1.216 33.043 31.823 0.007 0.000 0.953 260 V HN 0.416 nan 8.190 nan 0.000 0.483 261 R N 2.663 123.175 120.500 0.020 0.000 2.075 261 R HA 0.186 4.527 4.340 0.000 0.000 0.232 261 R C 0.547 176.851 176.300 0.007 0.000 1.126 261 R CA 1.341 57.457 56.100 0.027 0.000 0.963 261 R CB 0.065 30.399 30.300 0.057 0.000 0.858 261 R HN 0.903 nan 8.270 nan 0.000 0.435 262 A N -1.300 121.513 122.820 -0.012 0.000 2.574 262 A HA 0.765 5.085 4.320 0.000 0.000 0.297 262 A C -1.662 175.842 177.584 -0.133 0.000 1.062 262 A CA -0.457 51.524 52.037 -0.094 0.000 0.686 262 A CB 1.703 20.641 19.000 -0.104 0.000 1.285 262 A HN 0.185 nan 8.150 nan 0.000 0.403 263 A N 1.748 124.435 122.820 -0.221 0.000 2.365 263 A HA 0.820 5.141 4.320 0.000 0.000 0.318 263 A C -0.937 176.469 177.584 -0.297 0.000 1.091 263 A CA -0.494 51.451 52.037 -0.154 0.000 0.763 263 A CB 0.881 19.842 19.000 -0.065 0.000 1.248 263 A HN 0.843 nan 8.150 nan 0.000 0.442 264 H N 2.070 121.137 119.070 -0.005 0.000 2.658 264 H HA 0.375 4.932 4.556 0.000 0.000 0.337 264 H C -1.174 174.156 175.328 0.004 0.000 1.009 264 H CA -0.263 55.783 56.048 -0.003 0.000 1.231 264 H CB 1.602 31.353 29.762 -0.018 0.000 1.508 264 H HN 0.523 nan 8.280 nan 0.000 0.517 265 I N 6.020 126.653 120.570 0.105 0.000 2.306 265 I HA 0.230 4.401 4.170 0.000 0.000 0.288 265 I C 0.554 176.716 176.117 0.074 0.000 1.036 265 I CA -0.273 61.070 61.300 0.072 0.000 1.221 265 I CB 0.383 38.409 38.000 0.043 0.000 1.385 265 I HN 0.404 nan 8.210 nan 0.000 0.472 266 I N 2.006 122.615 120.570 0.065 0.000 3.067 266 I HA 0.580 4.750 4.170 0.000 0.000 0.312 266 I C -0.676 175.461 176.117 0.034 0.000 1.073 266 I CA -0.802 60.528 61.300 0.049 0.000 1.016 266 I CB 2.241 40.264 38.000 0.037 0.000 1.227 266 I HN 0.212 nan 8.210 nan 0.000 0.456 267 D N 2.632 123.048 120.400 0.027 0.000 2.468 267 D HA 0.271 4.911 4.640 0.000 0.000 0.218 267 D C 1.071 177.384 176.300 0.021 0.000 1.155 267 D CA -0.058 53.954 54.000 0.021 0.000 0.924 267 D CB 1.279 42.089 40.800 0.017 0.000 1.029 267 D HN 0.819 nan 8.370 nan 0.000 0.515 268 G N 3.180 111.993 108.800 0.023 0.000 2.625 268 G HA2 -0.193 3.767 3.960 0.000 0.000 0.214 268 G HA3 -0.193 3.767 3.960 0.000 0.000 0.214 268 G C 1.410 176.321 174.900 0.018 0.000 1.132 268 G CA 0.005 45.122 45.100 0.028 0.000 0.782 268 G HN 0.435 nan 8.290 nan 0.000 0.538 269 R N -0.298 120.207 120.500 0.010 0.000 2.280 269 R HA 0.139 4.479 4.340 0.000 0.000 0.207 269 R C 0.904 177.207 176.300 0.005 0.000 1.043 269 R CA 0.172 56.275 56.100 0.004 0.000 1.006 269 R CB -0.178 30.123 30.300 0.002 0.000 0.885 269 R HN 0.581 nan 8.270 nan 0.000 0.467 270 I N -0.520 120.055 120.570 0.009 0.000 2.441 270 I HA 0.433 4.603 4.170 0.000 0.000 0.295 270 I C -2.721 173.399 176.117 0.006 0.000 0.994 270 I CA -3.120 58.186 61.300 0.010 0.000 1.144 270 I CB 1.865 39.875 38.000 0.016 0.000 1.314 270 I HN -0.291 nan 8.210 nan 0.000 0.445 271 P HA 0.059 nan 4.420 nan 0.000 0.264 271 P C -0.691 176.623 177.300 0.024 0.000 1.193 271 P CA 0.632 63.704 63.100 -0.048 0.000 0.763 271 P CB 0.040 31.738 31.700 -0.004 0.000 0.810 272 H N 0.809 119.874 119.070 -0.008 0.000 2.936 272 H HA -0.208 4.348 4.556 0.000 0.000 0.276 272 H C 1.465 176.781 175.328 -0.020 0.000 1.216 272 H CA 0.666 56.700 56.048 -0.023 0.000 1.132 272 H CB -1.760 27.974 29.762 -0.047 0.000 1.303 272 H HN 0.574 nan 8.280 nan 0.000 0.370 273 A N 0.831 123.684 122.820 0.055 0.000 1.940 273 A HA -0.238 4.083 4.320 0.000 0.000 0.221 273 A C 2.606 180.201 177.584 0.018 0.000 1.190 273 A CA 2.067 54.123 52.037 0.032 0.000 0.647 273 A CB -0.579 18.436 19.000 0.024 0.000 0.821 273 A HN 0.433 nan 8.150 nan 0.000 0.457 274 L N -1.075 120.165 121.223 0.029 0.000 2.005 274 L HA -0.168 4.172 4.340 0.000 0.000 0.207 274 L C 2.644 179.519 176.870 0.008 0.000 1.072 274 L CA 1.279 56.122 54.840 0.006 0.000 0.744 274 L CB -0.514 41.563 42.059 0.031 0.000 0.895 274 L HN 0.398 nan 8.230 nan 0.000 0.433 275 L N -0.945 120.322 121.223 0.074 0.000 2.083 275 L HA -0.230 4.110 4.340 0.000 0.000 0.209 275 L C 2.574 179.486 176.870 0.070 0.000 1.083 275 L CA 0.567 55.487 54.840 0.135 0.000 0.752 275 L CB -0.440 41.631 42.059 0.019 0.000 0.899 275 L HN 0.269 nan 8.230 nan 0.000 0.433 276 L N 0.193 121.426 121.223 0.017 0.000 2.042 276 L HA -0.236 4.104 4.340 0.000 0.000 0.210 276 L C 2.588 179.429 176.870 -0.049 0.000 1.076 276 L CA 1.785 56.616 54.840 -0.015 0.000 0.749 276 L CB -1.036 41.024 42.059 0.000 0.000 0.893 276 L HN 0.297 nan 8.230 nan 0.000 0.432 277 E N -0.209 119.941 120.200 -0.082 0.000 2.028 277 E HA -0.145 4.206 4.350 0.000 0.000 0.190 277 E C 2.157 178.634 176.600 -0.206 0.000 0.984 277 E CA 1.136 57.445 56.400 -0.151 0.000 0.800 277 E CB -0.121 29.445 29.700 -0.224 0.000 0.758 277 E HN 0.285 nan 8.360 nan 0.000 0.448 278 I N -0.055 120.335 120.570 -0.300 0.000 2.179 278 I HA -0.189 3.981 4.170 0.000 0.000 0.242 278 I C 1.586 177.426 176.117 -0.462 0.000 1.088 278 I CA 1.394 62.398 61.300 -0.494 0.000 1.357 278 I CB -0.968 36.511 38.000 -0.869 0.000 1.051 278 I HN 0.100 nan 8.210 nan 0.000 0.409 279 F N 0.235 120.127 119.950 -0.096 0.000 2.653 279 F HA 0.186 4.713 4.527 0.000 0.000 0.304 279 F C 0.763 176.104 175.800 -0.766 0.000 1.092 279 F CA -0.002 57.752 58.000 -0.409 0.000 1.279 279 F CB 0.124 38.958 39.000 -0.278 0.000 1.044 279 F HN -0.125 nan 8.300 nan 0.000 0.564 280 T N -1.261 113.127 114.554 -0.277 0.000 2.901 280 T HA 0.220 4.570 4.350 0.000 0.000 0.293 280 T C -0.210 174.470 174.700 -0.032 0.000 1.084 280 T CA -0.633 61.350 62.100 -0.194 0.000 1.008 280 T CB 2.021 70.831 68.868 -0.097 0.000 1.170 280 T HN -0.176 nan 8.240 nan 0.000 0.509 281 D N 0.866 121.282 120.400 0.027 0.000 2.388 281 D HA 0.346 4.986 4.640 0.000 0.000 0.221 281 D C 0.605 176.930 176.300 0.043 0.000 1.133 281 D CA -0.142 53.902 54.000 0.074 0.000 0.831 281 D CB 0.091 40.955 40.800 0.107 0.000 0.962 281 D HN 0.617 nan 8.370 nan 0.000 0.502 282 A N 0.377 123.208 122.820 0.018 0.000 2.445 282 A HA 0.481 4.801 4.320 0.000 0.000 0.242 282 A C 1.248 178.845 177.584 0.022 0.000 1.075 282 A CA -0.053 51.993 52.037 0.014 0.000 0.777 282 A CB 0.399 19.400 19.000 0.001 0.000 1.013 282 A HN 0.166 nan 8.150 nan 0.000 0.493 283 G N 1.868 110.682 108.800 0.024 0.000 3.213 283 G HA2 0.378 4.338 3.960 0.000 0.000 0.263 283 G HA3 0.378 4.338 3.960 0.000 0.000 0.263 283 G C 0.603 175.519 174.900 0.025 0.000 0.829 283 G CA 0.144 45.261 45.100 0.029 0.000 1.983 283 G HN 0.866 nan 8.290 nan 0.000 0.616 284 I N -0.994 119.590 120.570 0.023 0.000 3.793 284 I HA 0.382 4.553 4.170 0.000 0.000 0.315 284 I C 0.571 176.707 176.117 0.032 0.000 1.275 284 I CA -0.107 61.206 61.300 0.022 0.000 1.214 284 I CB -0.902 37.106 38.000 0.013 0.000 1.018 284 I HN 0.224 nan 8.210 nan 0.000 0.439 285 G N 0.291 109.119 108.800 0.046 0.000 2.428 285 G HA2 0.395 4.355 3.960 0.000 0.000 0.304 285 G HA3 0.395 4.355 3.960 0.000 0.000 0.304 285 G C -1.509 173.436 174.900 0.076 0.000 1.303 285 G CA -0.456 44.681 45.100 0.062 0.000 0.825 285 G HN 0.064 nan 8.290 nan 0.000 0.484 286 T N 1.283 115.882 114.554 0.075 0.000 2.771 286 T HA 0.546 4.896 4.350 0.000 0.000 0.281 286 T C 0.107 174.839 174.700 0.053 0.000 0.982 286 T CA -0.213 61.922 62.100 0.058 0.000 0.978 286 T CB 1.295 70.183 68.868 0.033 0.000 0.930 286 T HN 0.569 nan 8.240 nan 0.000 0.447 287 M N 5.085 124.700 119.600 0.024 0.000 2.144 287 M HA 0.517 4.998 4.480 0.000 0.000 0.356 287 M C -1.356 174.868 176.300 -0.126 0.000 1.217 287 M CA -0.463 54.745 55.300 -0.155 0.000 1.087 287 M CB 0.231 32.758 32.600 -0.120 0.000 1.609 287 M HN 0.548 nan 8.290 nan 0.000 0.467 288 I N 6.339 126.807 120.570 -0.169 0.000 2.378 288 I HA 0.471 4.641 4.170 0.000 0.000 0.291 288 I C -0.386 175.671 176.117 -0.100 0.000 0.992 288 I CA -1.015 60.232 61.300 -0.090 0.000 1.154 288 I CB 1.614 39.583 38.000 -0.053 0.000 1.315 288 I HN 0.529 nan 8.210 nan 0.000 0.448 289 V N 1.620 121.503 119.914 -0.052 0.000 3.019 289 V HA 0.704 4.824 4.120 0.000 0.000 0.317 289 V C 0.830 176.920 176.094 -0.007 0.000 1.094 289 V CA -0.531 61.748 62.300 -0.034 0.000 1.000 289 V CB 1.518 33.328 31.823 -0.021 0.000 1.060 289 V HN 0.836 nan 8.190 nan 0.000 0.443 290 G N 0.982 109.783 108.800 0.000 0.000 2.920 290 G HA2 0.134 4.094 3.960 0.000 0.000 0.208 290 G HA3 0.134 4.094 3.960 0.000 0.000 0.208 290 G C 0.650 175.563 174.900 0.023 0.000 1.159 290 G CA 0.546 45.653 45.100 0.010 0.000 0.784 290 G HN 1.099 nan 8.290 nan 0.000 0.535 291 S N -0.919 114.799 115.700 0.031 0.000 2.606 291 S HA 0.490 4.961 4.470 0.000 0.000 0.257 291 S C 0.840 175.481 174.600 0.068 0.000 1.327 291 S CA 0.107 58.337 58.200 0.050 0.000 0.984 291 S CB 1.710 64.943 63.200 0.055 0.000 0.941 291 S HN 0.359 nan 8.310 nan 0.000 0.576 292 G N -0.923 107.931 108.800 0.091 0.000 4.543 292 G HA2 0.225 4.186 3.960 0.000 0.000 0.286 292 G HA3 0.225 4.186 3.960 0.000 0.000 0.286 292 G C -0.024 174.951 174.900 0.124 0.000 1.112 292 G CA -0.383 44.772 45.100 0.092 0.000 0.870 292 G HN 0.767 nan 8.290 nan 0.000 0.540 293 Y N 0.944 121.266 120.300 0.036 0.000 2.616 293 Y HA 0.127 4.677 4.550 0.000 0.000 0.296 293 Y C 1.320 177.256 175.900 0.059 0.000 1.154 293 Y CA -0.227 57.892 58.100 0.032 0.000 1.325 293 Y CB -0.419 38.043 38.460 0.003 0.000 1.007 293 Y HN 0.439 nan 8.280 nan 0.000 0.542 294 H N 2.075 121.100 119.070 -0.075 0.000 3.214 294 H HA -0.077 4.479 4.556 0.000 0.000 0.291 294 H C 0.419 175.577 175.328 -0.283 0.000 0.926 294 H CA 0.550 56.528 56.048 -0.117 0.000 1.409 294 H CB 0.242 29.982 29.762 -0.036 0.000 1.406 294 H HN 0.429 nan 8.280 nan 0.000 0.561 295 E N 2.550 122.687 120.200 -0.105 0.000 2.392 295 E HA 0.467 4.817 4.350 0.000 0.000 0.256 295 E C -0.782 175.831 176.600 0.022 0.000 1.145 295 E CA 0.147 56.462 56.400 -0.141 0.000 0.929 295 E CB 0.691 30.332 29.700 -0.099 0.000 0.998 295 E HN 0.699 nan 8.360 nan 0.000 0.442 296 A N 0.000 122.800 122.820 -0.033 0.000 2.254 296 A HA 0.000 4.320 4.320 0.000 0.000 0.244 296 A CA 0.000 52.027 52.037 -0.017 0.000 0.836 296 A CB 0.000 18.980 19.000 -0.034 0.000 0.831 296 A HN 0.000 nan 8.150 nan 0.000 0.486