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 3cu2_1_A DATA FIRST_RESID 2 DATA SEQUENCE SKLSLIQQLK QQKLSVGILS ANWLQLNEEV TTLLENQINV LHFDIADGQF DATA SEQUENCE SSLFTVGAIG IKYFPTHCFK DVHLXVRNQL EVAKAVVANG ANLVTLQLEQ DATA SEQUENCE YHDFALTIEW LAKQKTTYAN QVYPVLIGAC LCPETPISEL EPYLDQIDVI DATA SEQUENCE QLLTLDPRNG TKYPSELILD RVIQVEKRLG NRRVEKLINI DGSXTLELAK DATA SEQUENCE YFKQGTHQID WLVSGSALFS GELKTNLKVW KSSI 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 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.715 174.600 0.192 0.000 1.055 2 S CA 0.000 58.286 58.200 0.143 0.000 1.107 2 S CB 0.000 63.250 63.200 0.084 0.000 0.593 3 K N 0.283 120.759 120.400 0.126 0.000 2.074 3 K HA -0.033 4.287 4.320 0.001 0.000 0.209 3 K C 1.709 178.334 176.600 0.041 0.000 1.048 3 K CA 1.987 58.323 56.287 0.081 0.000 0.926 3 K CB -0.637 31.889 32.500 0.043 0.000 0.713 3 K HN 0.566 nan 8.250 nan 0.000 0.444 4 L N 0.723 121.969 121.223 0.040 0.000 2.093 4 L HA -0.187 4.153 4.340 0.001 0.000 0.208 4 L C 2.638 179.520 176.870 0.020 0.000 1.085 4 L CA 1.318 56.166 54.840 0.015 0.000 0.755 4 L CB -0.589 41.479 42.059 0.015 0.000 0.904 4 L HN 0.282 nan 8.230 nan 0.000 0.435 5 S N 0.251 115.987 115.700 0.060 0.000 2.355 5 S HA -0.208 4.263 4.470 0.001 0.000 0.222 5 S C 1.955 176.586 174.600 0.051 0.000 1.031 5 S CA 0.960 59.206 58.200 0.077 0.000 0.993 5 S CB -0.813 62.468 63.200 0.135 0.000 0.859 5 S HN 0.256 nan 8.310 nan 0.000 0.453 6 L N 1.928 123.168 121.223 0.029 0.000 2.012 6 L HA 0.025 4.365 4.340 0.001 0.000 0.210 6 L C 2.274 179.066 176.870 -0.131 0.000 1.073 6 L CA 1.566 56.321 54.840 -0.142 0.000 0.748 6 L CB -0.873 40.972 42.059 -0.357 0.000 0.891 6 L HN 0.388 nan 8.230 nan 0.000 0.431 7 I N -0.785 119.719 120.570 -0.110 0.000 2.208 7 I HA -0.329 3.841 4.170 0.001 0.000 0.245 7 I C 2.556 178.601 176.117 -0.120 0.000 1.097 7 I CA 1.587 62.798 61.300 -0.148 0.000 1.363 7 I CB -0.324 37.601 38.000 -0.125 0.000 1.051 7 I HN 0.426 nan 8.210 nan 0.000 0.413 8 Q N 0.554 120.316 119.800 -0.063 0.000 2.119 8 Q HA -0.221 4.119 4.340 0.001 0.000 0.201 8 Q C 2.165 178.154 176.000 -0.019 0.000 0.972 8 Q CA 1.588 57.369 55.803 -0.037 0.000 0.847 8 Q CB -0.124 28.608 28.738 -0.011 0.000 0.903 8 Q HN 0.389 nan 8.270 nan 0.000 0.433 9 Q N -0.117 119.678 119.800 -0.008 0.000 2.124 9 Q HA -0.080 4.260 4.340 0.001 0.000 0.202 9 Q C 2.150 178.167 176.000 0.029 0.000 0.977 9 Q CA 1.159 56.977 55.803 0.027 0.000 0.850 9 Q CB -0.217 28.556 28.738 0.058 0.000 0.901 9 Q HN 0.455 nan 8.270 nan 0.000 0.429 10 L N 0.475 121.681 121.223 -0.029 0.000 2.275 10 L HA -0.145 4.196 4.340 0.001 0.000 0.215 10 L C 2.138 179.090 176.870 0.136 0.000 1.119 10 L CA 0.863 55.716 54.840 0.020 0.000 0.790 10 L CB -0.226 41.734 42.059 -0.164 0.000 0.919 10 L HN 0.137 nan 8.230 nan 0.000 0.443 11 K N 0.202 120.612 120.400 0.016 0.000 2.362 11 K HA -0.192 4.129 4.320 0.001 0.000 0.200 11 K C 1.988 178.651 176.600 0.105 0.000 1.046 11 K CA 1.045 57.348 56.287 0.027 0.000 0.952 11 K CB 0.012 32.492 32.500 -0.033 0.000 0.753 11 K HN 0.416 nan 8.250 nan 0.000 0.466 12 Q N 0.401 120.264 119.800 0.106 0.000 2.369 12 Q HA -0.035 4.305 4.340 0.001 0.000 0.206 12 Q C 0.304 176.387 176.000 0.139 0.000 0.963 12 Q CA 0.871 56.736 55.803 0.103 0.000 0.894 12 Q CB 0.010 28.796 28.738 0.080 0.000 0.965 12 Q HN 0.060 nan 8.270 nan 0.000 0.475 13 Q N 0.467 120.389 119.800 0.203 0.000 2.235 13 Q HA 0.225 4.566 4.340 0.001 0.000 0.250 13 Q C 0.180 176.350 176.000 0.283 0.000 0.909 13 Q CA -0.130 55.774 55.803 0.169 0.000 0.910 13 Q CB 1.313 30.075 28.738 0.041 0.000 1.223 13 Q HN 0.155 nan 8.270 nan 0.000 0.432 14 K N 1.072 121.593 120.400 0.203 0.000 2.412 14 K HA 0.231 4.551 4.320 0.001 0.000 0.202 14 K C -0.140 176.609 176.600 0.248 0.000 1.102 14 K CA -0.159 56.328 56.287 0.333 0.000 1.027 14 K CB 0.776 33.504 32.500 0.379 0.000 0.931 14 K HN 0.305 nan 8.250 nan 0.000 0.557 15 L N 0.647 121.829 121.223 -0.070 0.000 2.438 15 L HA 0.354 4.694 4.340 0.001 0.000 0.270 15 L C -1.057 175.506 176.870 -0.511 0.000 0.972 15 L CA -0.319 54.341 54.840 -0.299 0.000 0.831 15 L CB 2.250 44.006 42.059 -0.504 0.000 1.273 15 L HN -0.156 nan 8.230 nan 0.000 0.405 16 S N 4.155 119.570 115.700 -0.476 0.000 2.420 16 S HA 0.611 5.082 4.470 0.001 0.000 0.313 16 S C -0.673 173.742 174.600 -0.308 0.000 1.079 16 S CA -0.499 57.419 58.200 -0.470 0.000 1.104 16 S CB 0.409 63.431 63.200 -0.296 0.000 0.969 16 S HN 0.422 nan 8.310 nan 0.000 0.471 17 V N 5.108 124.844 119.914 -0.296 0.000 2.406 17 V HA 0.432 4.553 4.120 0.001 0.000 0.272 17 V C 1.215 177.181 176.094 -0.213 0.000 1.043 17 V CA -0.539 61.624 62.300 -0.229 0.000 0.915 17 V CB 1.160 32.869 31.823 -0.189 0.000 0.988 17 V HN 0.954 nan 8.190 nan 0.000 0.466 18 G N 3.892 112.616 108.800 -0.128 0.000 2.821 18 G HA2 0.208 4.169 3.960 0.001 0.000 0.289 18 G HA3 0.208 4.169 3.960 0.001 0.000 0.289 18 G C 0.762 175.576 174.900 -0.143 0.000 0.771 18 G CA -0.198 44.828 45.100 -0.122 0.000 1.908 18 G HN 0.749 nan 8.290 nan 0.000 0.539 19 I N 2.323 122.662 120.570 -0.385 0.000 2.493 19 I HA -0.028 4.142 4.170 0.001 0.000 0.254 19 I C 2.139 178.035 176.117 -0.368 0.000 1.160 19 I CA 0.933 62.010 61.300 -0.372 0.000 1.445 19 I CB 0.147 37.803 38.000 -0.573 0.000 1.086 19 I HN 0.412 nan 8.210 nan 0.000 0.433 20 L N -0.484 120.565 121.223 -0.290 0.000 2.627 20 L HA 0.042 4.383 4.340 0.001 0.000 0.233 20 L C 1.860 178.804 176.870 0.124 0.000 1.144 20 L CA 0.167 54.952 54.840 -0.091 0.000 0.892 20 L CB -0.538 41.518 42.059 -0.005 0.000 1.039 20 L HN 0.086 nan 8.230 nan 0.000 0.442 21 S N -0.183 115.469 115.700 -0.081 0.000 2.562 21 S HA 0.185 4.655 4.470 0.001 0.000 0.221 21 S C 1.138 175.558 174.600 -0.299 0.000 0.975 21 S CA 0.183 58.353 58.200 -0.050 0.000 0.918 21 S CB 0.114 63.364 63.200 0.083 0.000 0.772 21 S HN 0.434 nan 8.310 nan 0.000 0.531 22 A N 2.160 124.559 122.820 -0.701 0.000 2.249 22 A HA 0.404 4.725 4.320 0.001 0.000 0.281 22 A C 0.415 177.937 177.584 -0.104 0.000 1.127 22 A CA -0.545 50.989 52.037 -0.839 0.000 0.833 22 A CB 0.055 18.394 19.000 -1.101 0.000 1.140 22 A HN 0.311 nan 8.150 nan 0.000 0.502 23 N N -0.236 118.448 118.700 -0.027 0.000 2.475 23 N HA -0.013 4.728 4.740 0.001 0.000 0.267 23 N C -0.115 175.532 175.510 0.228 0.000 1.169 23 N CA -0.094 53.019 53.050 0.104 0.000 0.947 23 N CB 0.314 38.839 38.487 0.063 0.000 1.061 23 N HN 0.608 nan 8.380 nan 0.000 0.466 24 W N 3.374 124.643 121.300 -0.052 0.000 2.699 24 W HA 0.098 4.759 4.660 0.001 0.000 0.249 24 W C 1.597 178.101 176.519 -0.025 0.000 1.280 24 W CA -0.035 57.295 57.345 -0.025 0.000 1.345 24 W CB -0.269 29.183 29.460 -0.013 0.000 1.128 24 W HN 0.532 nan 8.180 nan 0.000 0.642 25 L N -0.022 121.312 121.223 0.184 0.000 2.591 25 L HA 0.018 4.359 4.340 0.001 0.000 0.228 25 L C 0.998 177.906 176.870 0.063 0.000 1.133 25 L CA 0.839 55.734 54.840 0.092 0.000 0.880 25 L CB -0.435 41.661 42.059 0.061 0.000 1.033 25 L HN 0.001 nan 8.230 nan 0.000 0.450 26 Q N -0.720 119.124 119.800 0.073 0.000 2.135 26 Q HA 0.204 4.545 4.340 0.001 0.000 0.231 26 Q C 1.602 177.636 176.000 0.056 0.000 0.817 26 Q CA -0.212 55.627 55.803 0.059 0.000 1.073 26 Q CB 0.842 29.623 28.738 0.072 0.000 1.176 26 Q HN 0.442 nan 8.270 nan 0.000 0.478 27 L N 0.168 121.414 121.223 0.038 0.000 2.046 27 L HA -0.179 4.161 4.340 0.001 0.000 0.208 27 L C 2.082 178.992 176.870 0.066 0.000 1.077 27 L CA 1.195 56.065 54.840 0.050 0.000 0.747 27 L CB -0.348 41.710 42.059 -0.003 0.000 0.896 27 L HN 0.338 nan 8.230 nan 0.000 0.432 28 N N 0.484 119.192 118.700 0.014 0.000 2.104 28 N HA -0.247 4.493 4.740 0.001 0.000 0.190 28 N C 1.797 177.346 175.510 0.066 0.000 1.024 28 N CA 1.752 54.817 53.050 0.024 0.000 0.853 28 N CB 0.032 38.516 38.487 -0.005 0.000 1.008 28 N HN 0.528 nan 8.380 nan 0.000 0.424 29 E N -0.413 119.827 120.200 0.066 0.000 2.107 29 E HA -0.141 4.209 4.350 0.001 0.000 0.191 29 E C 1.258 177.923 176.600 0.108 0.000 0.982 29 E CA 0.875 57.322 56.400 0.078 0.000 0.809 29 E CB -0.225 29.515 29.700 0.068 0.000 0.756 29 E HN 0.278 nan 8.360 nan 0.000 0.459 30 E N 1.111 121.392 120.200 0.136 0.000 2.072 30 E HA -0.104 4.246 4.350 0.001 0.000 0.191 30 E C 2.424 179.129 176.600 0.175 0.000 0.985 30 E CA 1.069 57.587 56.400 0.197 0.000 0.801 30 E CB -0.273 29.577 29.700 0.249 0.000 0.750 30 E HN 0.222 nan 8.360 nan 0.000 0.452 31 V N 1.397 121.413 119.914 0.170 0.000 2.427 31 V HA -0.202 3.919 4.120 0.001 0.000 0.248 31 V C 2.332 178.512 176.094 0.142 0.000 1.051 31 V CA 1.981 64.384 62.300 0.171 0.000 1.048 31 V CB -0.819 31.142 31.823 0.230 0.000 0.666 31 V HN 0.268 nan 8.190 nan 0.000 0.456 32 T N -0.380 114.249 114.554 0.125 0.000 2.746 32 T HA -0.209 4.142 4.350 0.001 0.000 0.267 32 T C 1.979 176.732 174.700 0.088 0.000 1.039 32 T CA 2.162 64.325 62.100 0.104 0.000 1.142 32 T CB -0.392 68.526 68.868 0.083 0.000 0.866 32 T HN 0.527 nan 8.240 nan 0.000 0.444 33 T N 2.337 116.942 114.554 0.086 0.000 2.746 33 T HA 0.038 4.388 4.350 0.001 0.000 0.267 33 T C 1.968 176.703 174.700 0.059 0.000 1.039 33 T CA 0.826 62.967 62.100 0.068 0.000 1.142 33 T CB -0.419 68.490 68.868 0.068 0.000 0.866 33 T HN 0.250 nan 8.240 nan 0.000 0.444 34 L N 0.336 121.599 121.223 0.067 0.000 2.017 34 L HA -0.041 4.299 4.340 0.001 0.000 0.208 34 L C 2.482 179.388 176.870 0.059 0.000 1.073 34 L CA 1.203 56.070 54.840 0.045 0.000 0.745 34 L CB -0.561 41.523 42.059 0.042 0.000 0.894 34 L HN 0.267 nan 8.230 nan 0.000 0.432 35 L N -0.553 120.722 121.223 0.087 0.000 2.093 35 L HA -0.195 4.146 4.340 0.001 0.000 0.208 35 L C 2.337 179.248 176.870 0.069 0.000 1.085 35 L CA 1.180 56.079 54.840 0.098 0.000 0.755 35 L CB -0.481 41.660 42.059 0.136 0.000 0.904 35 L HN 0.301 nan 8.230 nan 0.000 0.435 36 E N -0.056 120.180 120.200 0.060 0.000 2.338 36 E HA -0.118 4.233 4.350 0.001 0.000 0.197 36 E C 0.932 177.558 176.600 0.045 0.000 1.007 36 E CA 0.472 56.901 56.400 0.047 0.000 0.849 36 E CB 0.041 29.767 29.700 0.044 0.000 0.774 36 E HN 0.483 nan 8.360 nan 0.000 0.506 37 N N 0.278 119.008 118.700 0.049 0.000 2.275 37 N HA -0.026 4.715 4.740 0.001 0.000 0.236 37 N C -0.612 174.933 175.510 0.059 0.000 1.154 37 N CA 0.096 53.177 53.050 0.053 0.000 0.866 37 N CB 1.348 39.868 38.487 0.054 0.000 1.093 37 N HN -0.132 nan 8.380 nan 0.000 0.515 38 Q N -0.321 119.513 119.800 0.056 0.000 2.494 38 Q HA -0.161 4.179 4.340 0.001 0.000 0.266 38 Q C -0.086 175.948 176.000 0.058 0.000 1.053 38 Q CA 0.818 56.657 55.803 0.060 0.000 1.029 38 Q CB -2.443 26.330 28.738 0.059 0.000 1.423 38 Q HN 0.504 nan 8.270 nan 0.000 0.516 39 I N 1.762 122.358 120.570 0.044 0.000 2.339 39 I HA 0.428 4.598 4.170 0.001 0.000 0.290 39 I C 0.903 177.032 176.117 0.021 0.000 0.994 39 I CA -0.252 61.051 61.300 0.004 0.000 1.191 39 I CB 1.378 39.355 38.000 -0.039 0.000 1.343 39 I HN 0.374 nan 8.210 nan 0.000 0.458 40 N N 5.707 124.416 118.700 0.015 0.000 2.232 40 N HA 0.066 4.807 4.740 0.001 0.000 0.240 40 N C -1.021 174.507 175.510 0.030 0.000 1.307 40 N CA -0.102 52.993 53.050 0.075 0.000 0.859 40 N CB 0.567 39.172 38.487 0.197 0.000 1.260 40 N HN 0.243 nan 8.380 nan 0.000 0.501 41 V N 1.899 121.731 119.914 -0.136 0.000 2.370 41 V HA 0.470 4.591 4.120 0.001 0.000 0.279 41 V C -0.057 175.883 176.094 -0.256 0.000 1.029 41 V CA -0.575 61.574 62.300 -0.253 0.000 0.870 41 V CB 1.500 32.883 31.823 -0.734 0.000 0.984 41 V HN 0.140 nan 8.190 nan 0.000 0.451 42 L N 4.532 125.645 121.223 -0.183 0.000 2.333 42 L HA 0.558 4.899 4.340 0.001 0.000 0.280 42 L C -0.544 176.090 176.870 -0.394 0.000 1.004 42 L CA -0.666 53.956 54.840 -0.363 0.000 0.820 42 L CB 1.666 43.457 42.059 -0.446 0.000 1.247 42 L HN 0.655 nan 8.230 nan 0.000 0.416 43 H N 2.649 121.382 119.070 -0.561 0.000 2.473 43 H HA 0.595 5.151 4.556 0.001 0.000 0.327 43 H C -1.485 173.455 175.328 -0.646 0.000 1.105 43 H CA -0.101 55.730 56.048 -0.363 0.000 1.280 43 H CB 0.988 30.644 29.762 -0.177 0.000 1.450 43 H HN 0.284 nan 8.280 nan 0.000 0.492 44 F N 2.484 122.223 119.950 -0.352 0.000 2.539 44 F HA 0.216 4.744 4.527 0.001 0.000 0.318 44 F C -0.549 175.126 175.800 -0.209 0.000 1.135 44 F CA -1.045 56.828 58.000 -0.211 0.000 0.915 44 F CB 1.578 40.458 39.000 -0.200 0.000 1.176 44 F HN 0.486 nan 8.300 nan 0.000 0.440 45 D N 4.354 124.820 120.400 0.110 0.000 2.380 45 D HA 0.290 4.931 4.640 0.001 0.000 0.230 45 D C -0.224 176.104 176.300 0.047 0.000 1.154 45 D CA -0.022 54.003 54.000 0.041 0.000 0.859 45 D CB 1.016 41.869 40.800 0.089 0.000 1.045 45 D HN 0.159 nan 8.370 nan 0.000 0.495 46 I N 2.334 122.896 120.570 -0.012 0.000 2.307 46 I HA 0.461 4.631 4.170 0.001 0.000 0.287 46 I C 0.224 176.343 176.117 0.002 0.000 1.054 46 I CA -0.885 60.423 61.300 0.013 0.000 1.218 46 I CB 0.138 38.129 38.000 -0.015 0.000 1.398 46 I HN 0.185 nan 8.210 nan 0.000 0.475 47 A N 5.259 128.127 122.820 0.080 0.000 2.398 47 A HA 0.619 4.939 4.320 0.001 0.000 0.301 47 A C 0.088 177.791 177.584 0.199 0.000 1.041 47 A CA -0.613 51.489 52.037 0.107 0.000 0.711 47 A CB 1.138 20.206 19.000 0.114 0.000 1.240 47 A HN 0.651 nan 8.150 nan 0.000 0.420 48 D N 1.313 121.772 120.400 0.099 0.000 2.368 48 D HA 0.285 4.925 4.640 0.001 0.000 0.218 48 D C 1.093 177.263 176.300 -0.216 0.000 1.112 48 D CA 0.629 54.595 54.000 -0.056 0.000 0.834 48 D CB 0.007 40.752 40.800 -0.092 0.000 0.953 48 D HN 1.552 nan 8.370 nan 0.000 0.505 49 G N 0.412 109.204 108.800 -0.012 0.000 2.166 49 G HA2 -0.356 3.605 3.960 0.001 0.000 0.260 49 G HA3 -0.356 3.605 3.960 0.001 0.000 0.260 49 G C 1.051 175.927 174.900 -0.040 0.000 0.986 49 G CA 0.653 45.743 45.100 -0.017 0.000 0.683 49 G HN 0.363 nan 8.290 nan 0.000 0.527 50 Q N -1.415 118.376 119.800 -0.015 0.000 2.387 50 Q HA 0.286 4.626 4.340 0.001 0.000 0.208 50 Q C 2.133 178.172 176.000 0.066 0.000 0.935 50 Q CA 0.887 56.689 55.803 -0.001 0.000 0.891 50 Q CB -0.302 28.425 28.738 -0.018 0.000 1.007 50 Q HN 0.617 nan 8.270 nan 0.000 0.548 51 F N 2.093 122.033 119.950 -0.017 0.000 2.113 51 F HA -0.118 4.409 4.527 0.001 0.000 0.297 51 F C 1.050 176.862 175.800 0.020 0.000 1.103 51 F CA 1.089 59.093 58.000 0.007 0.000 1.248 51 F CB 0.181 39.192 39.000 0.018 0.000 0.999 51 F HN -0.009 nan 8.300 nan 0.000 0.475 52 S N -1.584 114.125 115.700 0.014 0.000 2.851 52 S HA 0.321 4.791 4.470 0.001 0.000 0.317 52 S C 0.849 175.466 174.600 0.028 0.000 1.144 52 S CA -0.126 58.044 58.200 -0.050 0.000 0.862 52 S CB 0.947 64.163 63.200 0.026 0.000 1.259 52 S HN 0.200 nan 8.310 nan 0.000 0.564 53 S N -0.383 115.335 115.700 0.031 0.000 2.447 53 S HA 0.024 4.495 4.470 0.001 0.000 0.233 53 S C 0.709 175.376 174.600 0.111 0.000 1.006 53 S CA 0.135 58.369 58.200 0.057 0.000 0.957 53 S CB -0.777 62.450 63.200 0.044 0.000 0.773 53 S HN 0.549 nan 8.310 nan 0.000 0.507 54 L N 3.012 124.308 121.223 0.121 0.000 2.700 54 L HA 0.251 4.592 4.340 0.001 0.000 0.272 54 L C -0.552 176.461 176.870 0.239 0.000 1.176 54 L CA 0.277 55.211 54.840 0.157 0.000 0.961 54 L CB -0.859 41.289 42.059 0.147 0.000 1.249 54 L HN 0.423 nan 8.230 nan 0.000 0.487 55 F N 4.790 124.767 119.950 0.045 0.000 2.513 55 F HA 0.417 4.944 4.527 0.001 0.000 0.358 55 F C 0.590 176.422 175.800 0.053 0.000 1.118 55 F CA -0.370 57.656 58.000 0.043 0.000 1.037 55 F CB 0.839 39.857 39.000 0.030 0.000 1.276 55 F HN 0.635 nan 8.300 nan 0.000 0.446 56 T N 2.333 117.020 114.554 0.222 0.000 3.610 56 T HA 0.607 4.958 4.350 0.001 0.000 0.209 56 T C 0.375 175.129 174.700 0.090 0.000 0.889 56 T CA 0.931 63.084 62.100 0.089 0.000 1.469 56 T CB -0.039 68.914 68.868 0.142 0.000 1.557 56 T HN 0.750 nan 8.240 nan 0.000 0.431 57 V N -1.304 118.714 119.914 0.173 0.000 3.147 57 V HA 0.915 5.036 4.120 0.001 0.000 0.306 57 V C 0.164 176.344 176.094 0.143 0.000 1.209 57 V CA -0.591 61.813 62.300 0.173 0.000 1.023 57 V CB 1.334 33.271 31.823 0.190 0.000 1.059 57 V HN 0.863 nan 8.190 nan 0.000 0.435 58 G N 0.286 109.155 108.800 0.116 0.000 2.606 58 G HA2 0.605 4.566 3.960 0.001 0.000 0.262 58 G HA3 0.605 4.566 3.960 0.001 0.000 0.262 58 G C 1.052 175.944 174.900 -0.013 0.000 1.394 58 G CA -0.205 44.928 45.100 0.056 0.000 1.044 58 G HN 1.661 nan 8.290 nan 0.000 0.553 59 A N -0.769 122.021 122.820 -0.049 0.000 1.986 59 A HA -0.102 4.219 4.320 0.001 0.000 0.220 59 A C 2.311 179.806 177.584 -0.148 0.000 1.171 59 A CA 1.859 53.829 52.037 -0.111 0.000 0.640 59 A CB -0.547 18.393 19.000 -0.101 0.000 0.811 59 A HN 0.613 nan 8.150 nan 0.000 0.451 60 I N 0.526 121.039 120.570 -0.096 0.000 2.399 60 I HA -0.185 3.986 4.170 0.001 0.000 0.254 60 I C 2.217 178.268 176.117 -0.111 0.000 1.146 60 I CA 1.303 62.541 61.300 -0.103 0.000 1.412 60 I CB -0.737 37.255 38.000 -0.013 0.000 1.076 60 I HN 0.227 nan 8.210 nan 0.000 0.432 61 G N 0.647 109.392 108.800 -0.092 0.000 2.448 61 G HA2 -0.227 3.734 3.960 0.001 0.000 0.219 61 G HA3 -0.227 3.734 3.960 0.001 0.000 0.219 61 G C 1.586 176.392 174.900 -0.158 0.000 1.127 61 G CA 1.109 46.160 45.100 -0.081 0.000 0.766 61 G HN 0.673 nan 8.290 nan 0.000 0.552 62 I N -2.717 117.591 120.570 -0.437 0.000 3.941 62 I HA 0.382 4.553 4.170 0.001 0.000 0.321 62 I C 2.111 178.054 176.117 -0.291 0.000 1.284 62 I CA 0.394 61.228 61.300 -0.777 0.000 1.226 62 I CB 0.137 37.502 38.000 -1.059 0.000 1.045 62 I HN 0.007 nan 8.210 nan 0.000 0.420 63 K N 1.293 121.505 120.400 -0.313 0.000 2.063 63 K HA -0.180 4.141 4.320 0.001 0.000 0.208 63 K C 1.323 177.656 176.600 -0.445 0.000 1.048 63 K CA 1.899 57.917 56.287 -0.448 0.000 0.928 63 K CB -0.221 31.845 32.500 -0.724 0.000 0.713 63 K HN 0.443 nan 8.250 nan 0.000 0.442 64 Y N -0.596 119.610 120.300 -0.157 0.000 2.466 64 Y HA 0.176 4.727 4.550 0.001 0.000 0.272 64 Y C -0.116 175.582 175.900 -0.337 0.000 1.169 64 Y CA -0.414 57.533 58.100 -0.254 0.000 1.285 64 Y CB 0.025 38.283 38.460 -0.336 0.000 1.078 64 Y HN -0.130 nan 8.280 nan 0.000 0.523 65 F N 2.452 122.405 119.950 0.006 0.000 2.399 65 F HA 0.331 4.858 4.527 0.001 0.000 0.342 65 F C -1.774 173.993 175.800 -0.055 0.000 1.106 65 F CA -3.075 54.931 58.000 0.010 0.000 1.196 65 F CB 0.127 39.187 39.000 0.099 0.000 1.163 65 F HN -0.123 nan 8.300 nan 0.000 0.547 66 P HA -0.000 nan 4.420 nan 0.000 0.267 66 P C 0.677 177.897 177.300 -0.135 0.000 1.200 66 P CA 0.012 63.017 63.100 -0.157 0.000 0.772 66 P CB 0.334 31.691 31.700 -0.572 0.000 0.855 67 T N -2.274 112.258 114.554 -0.038 0.000 3.098 67 T HA -0.158 4.193 4.350 0.001 0.000 0.266 67 T C 1.276 176.057 174.700 0.135 0.000 1.145 67 T CA 0.914 63.048 62.100 0.057 0.000 1.092 67 T CB -1.048 67.865 68.868 0.075 0.000 0.908 67 T HN 0.602 nan 8.240 nan 0.000 0.526 68 H N -1.205 117.950 119.070 0.141 0.000 2.539 68 H HA 0.320 4.876 4.556 0.001 0.000 0.267 68 H C -0.101 175.376 175.328 0.248 0.000 0.982 68 H CA -0.626 55.497 56.048 0.125 0.000 1.146 68 H CB -0.718 29.083 29.762 0.065 0.000 1.382 68 H HN 0.331 nan 8.280 nan 0.000 0.577 69 C N 1.763 121.134 119.300 0.118 0.000 2.358 69 C HA 0.313 4.773 4.460 0.001 0.000 0.342 69 C C 0.118 175.293 174.990 0.308 0.000 1.234 69 C CA -0.829 58.323 59.018 0.223 0.000 1.969 69 C CB 0.299 28.092 27.740 0.088 0.000 2.346 69 C HN 0.505 nan 8.230 nan 0.000 0.525 70 F N 3.185 123.191 119.950 0.093 0.000 2.445 70 F HA 0.301 4.829 4.527 0.001 0.000 0.359 70 F C 0.507 176.270 175.800 -0.061 0.000 1.101 70 F CA 0.065 57.956 58.000 -0.182 0.000 1.177 70 F CB 0.342 39.081 39.000 -0.436 0.000 1.110 70 F HN 0.490 nan 8.300 nan 0.000 0.522 71 K N 4.976 125.154 120.400 -0.370 0.000 2.263 71 K HA 0.120 4.440 4.320 0.001 0.000 0.282 71 K C -1.012 175.497 176.600 -0.151 0.000 1.089 71 K CA -0.567 55.659 56.287 -0.103 0.000 0.907 71 K CB 0.524 32.947 32.500 -0.128 0.000 1.148 71 K HN 0.470 nan 8.250 nan 0.000 0.470 72 D N 3.688 124.162 120.400 0.125 0.000 2.428 72 D HA 0.098 4.739 4.640 0.001 0.000 0.221 72 D C -0.960 175.372 176.300 0.054 0.000 1.123 72 D CA -0.542 53.579 54.000 0.202 0.000 0.869 72 D CB 0.751 41.762 40.800 0.350 0.000 1.032 72 D HN 0.053 nan 8.370 nan 0.000 0.506 73 V N 5.589 125.518 119.914 0.025 0.000 2.313 73 V HA 0.189 4.310 4.120 0.001 0.000 0.278 73 V C -0.001 176.100 176.094 0.011 0.000 1.017 73 V CA -0.847 61.450 62.300 -0.005 0.000 0.823 73 V CB 0.979 32.772 31.823 -0.050 0.000 1.010 73 V HN 0.584 nan 8.190 nan 0.000 0.443 74 H N 6.140 125.100 119.070 -0.183 0.000 2.640 74 H HA 0.551 5.108 4.556 0.001 0.000 0.297 74 H C -0.609 174.692 175.328 -0.045 0.000 1.073 74 H CA -0.778 55.211 56.048 -0.098 0.000 1.305 74 H CB 0.776 30.487 29.762 -0.085 0.000 1.404 74 H HN 0.542 nan 8.280 nan 0.000 0.459 78 R N 0.896 121.407 120.500 0.018 0.000 2.057 78 R HA 0.238 4.579 4.340 0.001 0.000 0.224 78 R C 0.610 176.896 176.300 -0.023 0.000 1.136 78 R CA 1.465 57.570 56.100 0.009 0.000 0.968 78 R CB 0.008 30.297 30.300 -0.019 0.000 0.863 78 R HN 0.896 nan 8.270 nan 0.000 0.433 79 N N 1.592 120.265 118.700 -0.045 0.000 2.918 79 N HA 0.060 4.800 4.740 0.001 0.000 0.247 79 N C 0.053 175.517 175.510 -0.076 0.000 1.117 79 N CA -0.305 52.708 53.050 -0.063 0.000 1.005 79 N CB 1.345 39.786 38.487 -0.075 0.000 1.297 79 N HN 0.271 nan 8.380 nan 0.000 0.513 80 Q N 0.477 120.237 119.800 -0.068 0.000 2.124 80 Q HA -0.146 4.195 4.340 0.001 0.000 0.202 80 Q C 1.681 177.608 176.000 -0.121 0.000 0.977 80 Q CA 1.024 56.777 55.803 -0.084 0.000 0.850 80 Q CB 0.031 28.726 28.738 -0.072 0.000 0.901 80 Q HN 0.534 nan 8.270 nan 0.000 0.429 81 L N 1.261 122.400 121.223 -0.139 0.000 1.994 81 L HA -0.203 4.138 4.340 0.001 0.000 0.208 81 L C 2.218 178.898 176.870 -0.317 0.000 1.071 81 L CA 1.992 56.696 54.840 -0.227 0.000 0.745 81 L CB -0.598 41.334 42.059 -0.211 0.000 0.892 81 L HN 0.203 nan 8.230 nan 0.000 0.431 82 E N -1.034 119.025 120.200 -0.236 0.000 2.058 82 E HA -0.205 4.146 4.350 0.001 0.000 0.194 82 E C 2.033 178.510 176.600 -0.206 0.000 0.997 82 E CA 1.979 58.242 56.400 -0.228 0.000 0.801 82 E CB -0.059 29.549 29.700 -0.153 0.000 0.746 82 E HN 0.376 nan 8.360 nan 0.000 0.450 83 V N 1.207 121.030 119.914 -0.152 0.000 2.358 83 V HA -0.240 3.880 4.120 0.001 0.000 0.246 83 V C 2.469 178.493 176.094 -0.115 0.000 1.047 83 V CA 1.656 63.888 62.300 -0.113 0.000 1.035 83 V CB -0.820 30.955 31.823 -0.080 0.000 0.658 83 V HN 0.450 nan 8.190 nan 0.000 0.452 84 A N 0.077 122.820 122.820 -0.129 0.000 1.917 84 A HA -0.281 4.039 4.320 0.001 0.000 0.219 84 A C 2.295 179.832 177.584 -0.079 0.000 1.182 84 A CA 2.191 54.190 52.037 -0.065 0.000 0.633 84 A CB -0.470 18.521 19.000 -0.014 0.000 0.819 84 A HN 0.566 nan 8.150 nan 0.000 0.448 85 K N -0.456 119.722 120.400 -0.369 0.000 2.097 85 K HA -0.054 4.267 4.320 0.001 0.000 0.206 85 K C 2.299 178.847 176.600 -0.088 0.000 1.049 85 K CA 1.112 57.166 56.287 -0.390 0.000 0.933 85 K CB -0.316 31.820 32.500 -0.606 0.000 0.717 85 K HN 0.459 nan 8.250 nan 0.000 0.442 86 A N 1.323 124.075 122.820 -0.113 0.000 1.898 86 A HA -0.116 4.205 4.320 0.001 0.000 0.216 86 A C 2.408 179.953 177.584 -0.065 0.000 1.181 86 A CA 1.676 53.666 52.037 -0.079 0.000 0.620 86 A CB -0.709 18.240 19.000 -0.086 0.000 0.819 86 A HN 0.198 nan 8.150 nan 0.000 0.442 87 V N -2.792 117.086 119.914 -0.061 0.000 2.453 87 V HA -0.101 4.019 4.120 0.001 0.000 0.247 87 V C 2.138 178.202 176.094 -0.049 0.000 1.048 87 V CA 1.808 64.059 62.300 -0.081 0.000 1.049 87 V CB -1.151 30.617 31.823 -0.092 0.000 0.672 87 V HN 0.160 nan 8.190 nan 0.000 0.457 88 V N 1.226 121.163 119.914 0.037 0.000 2.407 88 V HA -0.152 3.968 4.120 0.001 0.000 0.248 88 V C 3.090 179.204 176.094 0.033 0.000 1.055 88 V CA 2.170 64.513 62.300 0.072 0.000 1.049 88 V CB -1.114 30.847 31.823 0.231 0.000 0.662 88 V HN 0.659 nan 8.190 nan 0.000 0.455 89 A N -0.035 122.807 122.820 0.036 0.000 2.015 89 A HA -0.149 4.172 4.320 0.001 0.000 0.219 89 A C 1.797 179.352 177.584 -0.049 0.000 1.163 89 A CA 1.632 53.672 52.037 0.005 0.000 0.646 89 A CB -0.468 18.533 19.000 0.002 0.000 0.806 89 A HN 0.563 nan 8.150 nan 0.000 0.448 90 N N -0.834 117.815 118.700 -0.085 0.000 2.314 90 N HA 0.238 4.979 4.740 0.001 0.000 0.200 90 N C 0.903 176.327 175.510 -0.144 0.000 1.135 90 N CA 0.943 53.909 53.050 -0.140 0.000 0.835 90 N CB 0.514 38.888 38.487 -0.189 0.000 0.989 90 N HN 0.592 nan 8.380 nan 0.000 0.478 91 G N -0.562 108.176 108.800 -0.103 0.000 2.141 91 G HA2 -0.223 3.737 3.960 0.001 0.000 0.231 91 G HA3 -0.223 3.737 3.960 0.001 0.000 0.231 91 G C 0.276 175.094 174.900 -0.136 0.000 0.984 91 G CA -0.027 45.014 45.100 -0.098 0.000 0.660 91 G HN 0.555 nan 8.290 nan 0.000 0.525 92 A N -0.358 122.373 122.820 -0.149 0.000 2.565 92 A HA 0.510 4.830 4.320 0.001 0.000 0.237 92 A C 1.060 178.512 177.584 -0.220 0.000 1.053 92 A CA 1.380 53.306 52.037 -0.184 0.000 0.755 92 A CB 0.035 18.958 19.000 -0.128 0.000 0.980 92 A HN 0.579 nan 8.150 nan 0.000 0.506 93 N N -0.137 118.316 118.700 -0.412 0.000 2.414 93 N HA 0.248 4.988 4.740 0.001 0.000 0.177 93 N C -0.356 174.949 175.510 -0.341 0.000 1.062 93 N CA 0.105 52.813 53.050 -0.570 0.000 0.890 93 N CB 0.367 37.992 38.487 -1.436 0.000 1.070 93 N HN 0.562 nan 8.380 nan 0.000 0.454 94 L N 0.611 121.695 121.223 -0.231 0.000 2.436 94 L HA 0.570 4.910 4.340 0.001 0.000 0.268 94 L C -1.641 175.233 176.870 0.006 0.000 0.974 94 L CA -0.928 53.931 54.840 0.030 0.000 0.826 94 L CB 1.910 44.134 42.059 0.275 0.000 1.291 94 L HN -0.278 nan 8.230 nan 0.000 0.406 95 V N 3.917 123.838 119.914 0.011 0.000 2.350 95 V HA 0.539 4.660 4.120 0.001 0.000 0.285 95 V C -0.075 176.023 176.094 0.007 0.000 1.014 95 V CA -0.333 61.971 62.300 0.007 0.000 0.831 95 V CB 1.579 33.408 31.823 0.010 0.000 1.000 95 V HN 0.865 nan 8.190 nan 0.000 0.433 96 T N 6.932 121.504 114.554 0.030 0.000 2.771 96 T HA 0.647 4.997 4.350 0.001 0.000 0.281 96 T C -0.125 174.606 174.700 0.050 0.000 0.982 96 T CA -0.236 61.882 62.100 0.031 0.000 0.978 96 T CB 0.793 69.676 68.868 0.024 0.000 0.930 96 T HN 0.329 nan 8.240 nan 0.000 0.447 97 L N 2.346 123.572 121.223 0.005 0.000 2.358 97 L HA 0.497 4.837 4.340 0.001 0.000 0.268 97 L C 0.461 177.396 176.870 0.108 0.000 1.032 97 L CA -1.304 53.541 54.840 0.009 0.000 0.805 97 L CB 0.774 42.734 42.059 -0.165 0.000 1.253 97 L HN 0.313 nan 8.230 nan 0.000 0.452 98 Q N 1.430 121.252 119.800 0.038 0.000 2.296 98 Q HA 0.124 4.464 4.340 0.001 0.000 0.257 98 Q C 0.661 176.727 176.000 0.110 0.000 0.942 98 Q CA -0.364 55.422 55.803 -0.027 0.000 0.939 98 Q CB 1.849 30.311 28.738 -0.459 0.000 1.198 98 Q HN 0.467 nan 8.270 nan 0.000 0.429 99 L N 3.704 124.944 121.223 0.029 0.000 2.187 99 L HA -0.206 4.134 4.340 0.001 0.000 0.213 99 L C 1.242 178.030 176.870 -0.135 0.000 1.100 99 L CA 1.956 56.628 54.840 -0.279 0.000 0.765 99 L CB 0.035 41.962 42.059 -0.218 0.000 0.904 99 L HN 0.557 nan 8.230 nan 0.000 0.437 100 E N -0.914 119.327 120.200 0.069 0.000 2.347 100 E HA -0.076 4.274 4.350 0.001 0.000 0.196 100 E C 0.696 177.461 176.600 0.274 0.000 1.008 100 E CA 0.372 56.898 56.400 0.210 0.000 0.852 100 E CB -0.163 29.734 29.700 0.329 0.000 0.783 100 E HN 0.405 nan 8.360 nan 0.000 0.505 101 Q N 0.715 120.632 119.800 0.196 0.000 3.027 101 Q HA 0.023 4.364 4.340 0.001 0.000 0.260 101 Q C 0.027 176.111 176.000 0.139 0.000 1.379 101 Q CA -0.072 55.824 55.803 0.155 0.000 1.038 101 Q CB -0.259 28.541 28.738 0.104 0.000 1.578 101 Q HN 0.572 nan 8.270 nan 0.000 0.571 102 Y N -2.127 118.209 120.300 0.059 0.000 2.519 102 Y HA 0.044 4.594 4.550 0.001 0.000 0.287 102 Y C 1.563 177.455 175.900 -0.013 0.000 1.128 102 Y CA 0.635 58.720 58.100 -0.025 0.000 1.282 102 Y CB -0.113 38.263 38.460 -0.139 0.000 1.027 102 Y HN 0.414 nan 8.280 nan 0.000 0.551 103 H N 1.055 119.990 119.070 -0.226 0.000 2.421 103 H HA -0.081 4.475 4.556 0.001 0.000 0.298 103 H C 0.330 175.675 175.328 0.028 0.000 1.087 103 H CA 1.748 57.730 56.048 -0.110 0.000 1.330 103 H CB 0.051 29.675 29.762 -0.229 0.000 1.388 103 H HN 0.689 nan 8.280 nan 0.000 0.526 104 D N -1.518 118.965 120.400 0.138 0.000 2.620 104 D HA -0.058 4.583 4.640 0.001 0.000 0.260 104 D C 1.294 177.648 176.300 0.091 0.000 1.367 104 D CA -0.421 53.638 54.000 0.098 0.000 0.805 104 D CB -1.127 39.694 40.800 0.035 0.000 1.096 104 D HN 0.047 nan 8.370 nan 0.000 0.488 105 F N 2.370 122.320 119.950 -0.001 0.000 2.046 105 F HA -0.041 4.487 4.527 0.001 0.000 0.297 105 F C 2.410 178.169 175.800 -0.069 0.000 1.123 105 F CA 2.329 60.289 58.000 -0.067 0.000 1.199 105 F CB -0.293 38.636 39.000 -0.117 0.000 0.972 105 F HN 0.078 nan 8.300 nan 0.000 0.474 106 A N 0.452 123.420 122.820 0.248 0.000 1.908 106 A HA -0.180 4.140 4.320 0.001 0.000 0.218 106 A C 2.284 179.924 177.584 0.092 0.000 1.181 106 A CA 1.954 54.119 52.037 0.214 0.000 0.627 106 A CB -1.311 17.887 19.000 0.329 0.000 0.818 106 A HN 0.521 nan 8.150 nan 0.000 0.445 107 L N -0.731 120.542 121.223 0.084 0.000 2.083 107 L HA -0.174 4.167 4.340 0.001 0.000 0.209 107 L C 2.776 179.679 176.870 0.055 0.000 1.083 107 L CA 1.815 56.697 54.840 0.069 0.000 0.752 107 L CB -0.663 41.428 42.059 0.054 0.000 0.899 107 L HN 0.384 nan 8.230 nan 0.000 0.433 108 T N 0.267 114.810 114.554 -0.018 0.000 2.812 108 T HA -0.106 4.244 4.350 0.001 0.000 0.264 108 T C 1.841 176.536 174.700 -0.008 0.000 1.042 108 T CA 1.480 63.568 62.100 -0.020 0.000 1.140 108 T CB -0.227 68.571 68.868 -0.116 0.000 0.870 108 T HN 0.458 nan 8.240 nan 0.000 0.445 109 I N 0.147 120.626 120.570 -0.152 0.000 2.493 109 I HA -0.019 4.152 4.170 0.001 0.000 0.254 109 I C 2.427 178.539 176.117 -0.009 0.000 1.160 109 I CA 1.522 62.744 61.300 -0.130 0.000 1.445 109 I CB -0.413 37.451 38.000 -0.227 0.000 1.086 109 I HN 0.171 nan 8.210 nan 0.000 0.433 110 E N 0.868 121.094 120.200 0.043 0.000 2.077 110 E HA -0.270 4.080 4.350 0.001 0.000 0.193 110 E C 2.009 178.657 176.600 0.080 0.000 0.989 110 E CA 1.709 58.150 56.400 0.067 0.000 0.800 110 E CB -0.300 29.456 29.700 0.092 0.000 0.746 110 E HN 0.720 nan 8.360 nan 0.000 0.452 111 W N 1.099 122.375 121.300 -0.040 0.000 2.407 111 W HA -0.092 4.568 4.660 0.000 0.000 0.305 111 W C 1.877 178.371 176.519 -0.042 0.000 1.196 111 W CA 1.106 58.428 57.345 -0.037 0.000 1.311 111 W CB -0.335 29.099 29.460 -0.043 0.000 1.135 111 W HN 0.015 nan 8.180 nan 0.000 0.514 112 L N 0.898 122.137 121.223 0.027 0.000 2.127 112 L HA -0.230 4.110 4.340 0.001 0.000 0.211 112 L C 2.626 179.351 176.870 -0.242 0.000 1.089 112 L CA 1.414 56.156 54.840 -0.163 0.000 0.757 112 L CB -1.203 40.852 42.059 -0.005 0.000 0.899 112 L HN 0.130 nan 8.230 nan 0.000 0.434 113 A N -0.204 122.522 122.820 -0.158 0.000 2.125 113 A HA -0.165 4.155 4.320 0.001 0.000 0.219 113 A C 2.036 179.525 177.584 -0.158 0.000 1.156 113 A CA 1.353 53.320 52.037 -0.116 0.000 0.671 113 A CB -0.245 18.721 19.000 -0.058 0.000 0.794 113 A HN 0.414 nan 8.150 nan 0.000 0.459 114 K N -0.405 119.835 120.400 -0.267 0.000 2.358 114 K HA 0.130 4.450 4.320 0.001 0.000 0.200 114 K C -0.282 176.122 176.600 -0.326 0.000 1.030 114 K CA -0.100 56.028 56.287 -0.264 0.000 1.097 114 K CB 0.429 32.757 32.500 -0.287 0.000 0.862 114 K HN 0.365 nan 8.250 nan 0.000 0.534 115 Q N 1.385 120.946 119.800 -0.398 0.000 2.222 115 Q HA 0.342 4.682 4.340 0.001 0.000 0.252 115 Q C -0.635 175.256 176.000 -0.183 0.000 0.926 115 Q CA -0.082 55.498 55.803 -0.371 0.000 0.899 115 Q CB 1.794 30.201 28.738 -0.551 0.000 1.250 115 Q HN -0.004 nan 8.270 nan 0.000 0.441 116 K N 0.518 120.843 120.400 -0.125 0.000 2.385 116 K HA 0.698 5.018 4.320 0.001 0.000 0.248 116 K C -0.376 176.209 176.600 -0.024 0.000 0.955 116 K CA -0.557 55.703 56.287 -0.046 0.000 0.816 116 K CB 2.102 34.582 32.500 -0.034 0.000 1.250 116 K HN 0.821 nan 8.250 nan 0.000 0.434 117 T N -2.720 111.851 114.554 0.028 0.000 2.696 117 T HA 0.465 4.815 4.350 0.001 0.000 0.291 117 T C -0.598 174.161 174.700 0.099 0.000 1.095 117 T CA -0.903 61.218 62.100 0.036 0.000 1.026 117 T CB 1.428 70.300 68.868 0.007 0.000 1.390 117 T HN 0.559 nan 8.240 nan 0.000 0.513 118 T N -0.036 114.579 114.554 0.102 0.000 2.779 118 T HA 0.609 4.960 4.350 0.001 0.000 0.280 118 T C -1.464 173.391 174.700 0.259 0.000 0.987 118 T CA -0.691 61.502 62.100 0.155 0.000 0.966 118 T CB 0.992 69.908 68.868 0.081 0.000 0.933 118 T HN 0.751 nan 8.240 nan 0.000 0.442 119 Y N 3.313 123.752 120.300 0.230 0.000 2.350 119 Y HA 0.617 5.167 4.550 0.001 0.000 0.338 119 Y C 0.569 176.631 175.900 0.270 0.000 0.961 119 Y CA -0.350 57.898 58.100 0.246 0.000 1.100 119 Y CB 1.043 39.689 38.460 0.310 0.000 1.179 119 Y HN 1.313 nan 8.280 nan 0.000 0.454 120 A N 3.524 126.182 122.820 -0.270 0.000 5.059 120 A HA -0.401 3.919 4.320 0.001 0.000 0.321 120 A C 0.643 178.203 177.584 -0.041 0.000 1.900 120 A CA 2.280 54.166 52.037 -0.252 0.000 0.710 120 A CB -2.253 16.461 19.000 -0.477 0.000 1.348 120 A HN 1.742 nan 8.150 nan 0.000 0.374 121 N N -0.255 118.421 118.700 -0.040 0.000 2.497 121 N HA 0.566 5.306 4.740 0.001 0.000 0.284 121 N C -0.425 175.078 175.510 -0.012 0.000 1.459 121 N CA 0.975 54.022 53.050 -0.006 0.000 0.899 121 N CB 0.988 39.468 38.487 -0.011 0.000 1.316 121 N HN 1.113 nan 8.380 nan 0.000 0.500 122 Q N -0.435 119.369 119.800 0.006 0.000 2.501 122 Q HA 0.566 4.907 4.340 0.001 0.000 0.288 122 Q C -1.847 174.075 176.000 -0.131 0.000 1.051 122 Q CA -0.689 55.053 55.803 -0.101 0.000 0.788 122 Q CB 2.656 31.275 28.738 -0.200 0.000 1.469 122 Q HN 0.261 nan 8.270 nan 0.000 0.416 123 V N 3.113 122.867 119.914 -0.265 0.000 2.370 123 V HA 0.455 4.576 4.120 0.001 0.000 0.279 123 V C -1.184 174.729 176.094 -0.302 0.000 1.029 123 V CA -0.190 62.007 62.300 -0.171 0.000 0.870 123 V CB 0.393 32.157 31.823 -0.097 0.000 0.984 123 V HN 0.626 nan 8.190 nan 0.000 0.451 124 Y N 5.075 125.416 120.300 0.068 0.000 2.570 124 Y HA 0.564 5.114 4.550 0.001 0.000 0.345 124 Y C -2.350 173.568 175.900 0.031 0.000 1.014 124 Y CA -2.806 55.336 58.100 0.071 0.000 1.063 124 Y CB 2.123 40.665 38.460 0.136 0.000 1.272 124 Y HN 0.435 nan 8.280 nan 0.000 0.477 125 P HA 0.097 nan 4.420 nan 0.000 0.272 125 P C -0.825 176.527 177.300 0.085 0.000 1.223 125 P CA -0.270 62.881 63.100 0.084 0.000 0.784 125 P CB 0.613 32.346 31.700 0.054 0.000 0.923 126 V N 3.593 123.512 119.914 0.008 0.000 2.572 126 V HA 0.007 4.128 4.120 0.001 0.000 0.291 126 V C 0.826 176.924 176.094 0.006 0.000 1.039 126 V CA 0.014 62.309 62.300 -0.009 0.000 1.055 126 V CB -0.272 31.515 31.823 -0.060 0.000 0.969 126 V HN 0.343 nan 8.190 nan 0.000 0.482 127 L N 5.788 127.035 121.223 0.039 0.000 2.417 127 L HA 0.440 4.781 4.340 0.001 0.000 0.268 127 L C -0.161 176.720 176.870 0.018 0.000 1.158 127 L CA -0.023 54.844 54.840 0.044 0.000 0.819 127 L CB 0.673 42.794 42.059 0.104 0.000 1.112 127 L HN 0.474 nan 8.230 nan 0.000 0.458 128 I N 1.417 121.987 120.570 -0.001 0.000 2.406 128 I HA 0.484 4.654 4.170 0.001 0.000 0.290 128 I C 0.380 176.489 176.117 -0.014 0.000 0.999 128 I CA -0.331 60.957 61.300 -0.020 0.000 1.124 128 I CB 1.878 39.856 38.000 -0.037 0.000 1.289 128 I HN 0.596 nan 8.210 nan 0.000 0.441 129 G N 3.902 112.693 108.800 -0.015 0.000 2.453 129 G HA2 0.791 4.752 3.960 0.001 0.000 0.323 129 G HA3 0.791 4.752 3.960 0.001 0.000 0.323 129 G C -1.438 173.474 174.900 0.020 0.000 1.198 129 G CA -0.660 44.439 45.100 -0.001 0.000 0.959 129 G HN 0.728 nan 8.290 nan 0.000 0.482 130 A N -0.046 122.808 122.820 0.057 0.000 2.319 130 A HA 0.588 4.908 4.320 0.001 0.000 0.310 130 A C -0.536 177.074 177.584 0.043 0.000 1.152 130 A CA -0.536 51.578 52.037 0.128 0.000 0.783 130 A CB 1.026 20.140 19.000 0.190 0.000 1.184 130 A HN 1.178 nan 8.150 nan 0.000 0.474 131 C N 3.813 123.134 119.300 0.034 0.000 2.355 131 C HA 0.821 5.282 4.460 0.001 0.000 0.332 131 C C -0.937 174.064 174.990 0.017 0.000 1.255 131 C CA -0.540 58.467 59.018 -0.018 0.000 1.792 131 C CB -0.288 27.404 27.740 -0.079 0.000 2.300 131 C HN 0.740 nan 8.230 nan 0.000 0.515 132 L N 6.132 127.359 121.223 0.006 0.000 2.333 132 L HA 0.470 4.810 4.340 0.001 0.000 0.280 132 L C 0.334 177.218 176.870 0.023 0.000 1.004 132 L CA 0.055 54.904 54.840 0.016 0.000 0.820 132 L CB 0.984 43.036 42.059 -0.011 0.000 1.247 132 L HN 0.738 nan 8.230 nan 0.000 0.416 133 C N 3.754 123.089 119.300 0.058 0.000 2.727 133 C HA 0.105 4.566 4.460 0.001 0.000 0.401 133 C C -0.615 174.317 174.990 -0.098 0.000 1.294 133 C CA -0.465 58.566 59.018 0.021 0.000 2.134 133 C CB 0.209 27.995 27.740 0.077 0.000 2.724 133 C HN 0.719 nan 8.230 nan 0.000 0.677 134 P HA -0.132 nan 4.420 nan 0.000 0.216 134 P C 0.972 178.079 177.300 -0.323 0.000 1.150 134 P CA 1.502 64.377 63.100 -0.376 0.000 0.843 134 P CB 0.007 31.178 31.700 -0.882 0.000 0.787 135 E N -1.682 118.325 120.200 -0.322 0.000 2.489 135 E HA 0.027 4.377 4.350 0.001 0.000 0.193 135 E C 0.023 176.582 176.600 -0.067 0.000 1.057 135 E CA 0.306 56.617 56.400 -0.147 0.000 0.866 135 E CB -0.337 29.312 29.700 -0.084 0.000 0.916 135 E HN 0.217 nan 8.360 nan 0.000 0.500 136 T N 3.834 118.352 114.554 -0.060 0.000 2.779 136 T HA 0.148 4.499 4.350 0.001 0.000 0.296 136 T C -2.385 172.297 174.700 -0.030 0.000 0.938 136 T CA -1.335 60.749 62.100 -0.026 0.000 1.119 136 T CB 0.844 69.710 68.868 -0.004 0.000 0.891 136 T HN -0.061 nan 8.240 nan 0.000 0.526 137 P HA 0.164 nan 4.420 nan 0.000 0.268 137 P C 0.891 178.176 177.300 -0.024 0.000 1.204 137 P CA -0.506 62.579 63.100 -0.024 0.000 0.768 137 P CB 0.426 32.112 31.700 -0.024 0.000 0.842 138 I N 1.848 122.405 120.570 -0.022 0.000 2.454 138 I HA -0.192 3.979 4.170 0.001 0.000 0.254 138 I C 2.011 178.118 176.117 -0.018 0.000 1.156 138 I CA 1.715 63.003 61.300 -0.019 0.000 1.433 138 I CB -1.764 36.224 38.000 -0.020 0.000 1.082 138 I HN 0.362 nan 8.210 nan 0.000 0.432 139 S N 0.529 116.216 115.700 -0.022 0.000 2.440 139 S HA -0.152 4.318 4.470 0.001 0.000 0.238 139 S C 1.499 176.079 174.600 -0.034 0.000 1.010 139 S CA 0.846 59.030 58.200 -0.027 0.000 0.972 139 S CB -0.364 62.819 63.200 -0.029 0.000 0.774 139 S HN 0.435 nan 8.310 nan 0.000 0.501 140 E N 0.991 121.173 120.200 -0.030 0.000 2.482 140 E HA 0.187 4.537 4.350 0.001 0.000 0.196 140 E C 1.631 178.235 176.600 0.006 0.000 1.047 140 E CA 0.164 56.545 56.400 -0.032 0.000 0.869 140 E CB -0.254 29.422 29.700 -0.040 0.000 0.836 140 E HN 0.577 nan 8.360 nan 0.000 0.520 141 L N 0.823 122.057 121.223 0.019 0.000 2.395 141 L HA -0.060 4.281 4.340 0.001 0.000 0.218 141 L C 2.475 179.370 176.870 0.041 0.000 1.130 141 L CA 0.452 55.341 54.840 0.082 0.000 0.826 141 L CB -0.080 42.011 42.059 0.054 0.000 0.941 141 L HN 0.035 nan 8.230 nan 0.000 0.451 142 E N 1.342 121.519 120.200 -0.038 0.000 2.070 142 E HA -0.228 4.122 4.350 0.001 0.000 0.197 142 E C -0.617 175.893 176.600 -0.150 0.000 1.004 142 E CA 1.638 57.995 56.400 -0.073 0.000 0.805 142 E CB -0.914 28.740 29.700 -0.076 0.000 0.744 142 E HN 0.334 nan 8.360 nan 0.000 0.451 143 P HA -0.061 nan 4.420 nan 0.000 0.230 143 P C 0.161 177.145 177.300 -0.527 0.000 1.158 143 P CA 1.021 63.819 63.100 -0.503 0.000 0.769 143 P CB -0.214 30.994 31.700 -0.820 0.000 0.807 144 Y N -2.563 117.760 120.300 0.039 0.000 2.453 144 Y HA 0.263 4.813 4.550 0.001 0.000 0.247 144 Y C 1.968 177.904 175.900 0.059 0.000 1.124 144 Y CA -0.449 57.701 58.100 0.082 0.000 1.243 144 Y CB -0.705 37.851 38.460 0.161 0.000 1.213 144 Y HN -0.209 nan 8.280 nan 0.000 0.523 145 L N 0.226 121.534 121.223 0.142 0.000 2.127 145 L HA -0.257 4.083 4.340 0.001 0.000 0.211 145 L C 1.877 178.789 176.870 0.070 0.000 1.089 145 L CA 1.993 56.888 54.840 0.092 0.000 0.757 145 L CB -0.118 41.965 42.059 0.040 0.000 0.899 145 L HN 0.240 nan 8.230 nan 0.000 0.434 146 D N -0.734 119.702 120.400 0.060 0.000 2.149 146 D HA -0.174 4.467 4.640 0.001 0.000 0.201 146 D C 2.193 178.524 176.300 0.053 0.000 0.972 146 D CA 1.064 55.089 54.000 0.041 0.000 0.835 146 D CB 0.212 41.028 40.800 0.027 0.000 0.966 146 D HN 0.298 nan 8.370 nan 0.000 0.476 147 Q N -0.239 119.614 119.800 0.088 0.000 2.269 147 Q HA 0.105 4.445 4.340 0.001 0.000 0.201 147 Q C 0.868 176.909 176.000 0.068 0.000 0.946 147 Q CA 0.319 56.173 55.803 0.086 0.000 0.877 147 Q CB 0.181 29.000 28.738 0.135 0.000 0.963 147 Q HN 0.507 nan 8.270 nan 0.000 0.472 148 I N -2.260 118.360 120.570 0.084 0.000 2.713 148 I HA 0.192 4.362 4.170 0.001 0.000 0.300 148 I C 0.050 176.178 176.117 0.018 0.000 1.009 148 I CA -0.564 60.767 61.300 0.052 0.000 1.305 148 I CB 1.047 39.096 38.000 0.081 0.000 1.430 148 I HN -0.159 nan 8.210 nan 0.000 0.546 149 D N 2.528 122.924 120.400 -0.006 0.000 2.454 149 D HA 0.197 4.837 4.640 0.001 0.000 0.219 149 D C 0.003 176.260 176.300 -0.072 0.000 1.081 149 D CA 0.778 54.756 54.000 -0.037 0.000 0.867 149 D CB 1.461 42.239 40.800 -0.036 0.000 1.054 149 D HN 0.322 nan 8.370 nan 0.000 0.500 150 V N 1.843 121.723 119.914 -0.058 0.000 2.638 150 V HA 0.361 4.481 4.120 0.001 0.000 0.306 150 V C -0.746 175.319 176.094 -0.050 0.000 1.052 150 V CA -0.728 61.519 62.300 -0.088 0.000 0.885 150 V CB 2.478 34.244 31.823 -0.094 0.000 0.999 150 V HN -0.130 nan 8.190 nan 0.000 0.424 151 I N 3.978 124.510 120.570 -0.064 0.000 2.355 151 I HA 0.448 4.618 4.170 0.001 0.000 0.288 151 I C -0.052 176.026 176.117 -0.065 0.000 0.999 151 I CA 0.072 61.347 61.300 -0.043 0.000 1.163 151 I CB 1.597 39.575 38.000 -0.036 0.000 1.316 151 I HN 0.648 nan 8.210 nan 0.000 0.454 152 Q N 6.862 126.626 119.800 -0.061 0.000 2.325 152 Q HA 0.612 4.953 4.340 0.001 0.000 0.262 152 Q C -1.576 174.378 176.000 -0.076 0.000 0.968 152 Q CA -0.659 55.095 55.803 -0.081 0.000 0.877 152 Q CB 1.293 29.964 28.738 -0.111 0.000 1.253 152 Q HN 0.614 nan 8.270 nan 0.000 0.448 153 L N 5.243 126.416 121.223 -0.084 0.000 2.265 153 L HA 0.404 4.745 4.340 0.001 0.000 0.289 153 L C -0.327 176.505 176.870 -0.063 0.000 1.033 153 L CA -0.599 54.197 54.840 -0.073 0.000 0.814 153 L CB 1.023 43.027 42.059 -0.092 0.000 1.203 153 L HN 0.571 nan 8.230 nan 0.000 0.423 154 L N 2.483 123.693 121.223 -0.020 0.000 2.397 154 L HA 0.134 4.474 4.340 0.001 0.000 0.271 154 L C 1.543 178.435 176.870 0.036 0.000 1.148 154 L CA -0.027 54.830 54.840 0.027 0.000 0.825 154 L CB 1.570 43.680 42.059 0.084 0.000 1.117 154 L HN 0.735 nan 8.230 nan 0.000 0.456 155 T N -0.146 114.459 114.554 0.085 0.000 3.081 155 T HA 0.226 4.577 4.350 0.001 0.000 0.255 155 T C 0.002 174.822 174.700 0.200 0.000 1.113 155 T CA -0.026 62.165 62.100 0.152 0.000 1.082 155 T CB -0.116 68.871 68.868 0.199 0.000 0.939 155 T HN 0.335 nan 8.240 nan 0.000 0.506 156 L N -2.610 118.720 121.223 0.178 0.000 2.469 156 L HA 0.815 5.155 4.340 0.001 0.000 0.256 156 L C -1.781 175.204 176.870 0.192 0.000 1.006 156 L CA -1.268 53.719 54.840 0.244 0.000 0.832 156 L CB 1.457 43.632 42.059 0.193 0.000 1.421 156 L HN -0.264 nan 8.230 nan 0.000 0.410 157 D N 1.879 122.421 120.400 0.238 0.000 2.373 157 D HA 0.431 5.071 4.640 0.001 0.000 0.227 157 D C -1.928 174.460 176.300 0.146 0.000 1.091 157 D CA -1.944 52.155 54.000 0.166 0.000 0.840 157 D CB 2.119 43.020 40.800 0.169 0.000 1.060 157 D HN 0.475 nan 8.370 nan 0.000 0.502 158 P HA -0.043 nan 4.420 nan 0.000 0.226 158 P C 0.885 178.211 177.300 0.044 0.000 1.153 158 P CA 0.533 63.708 63.100 0.126 0.000 0.777 158 P CB 0.378 32.199 31.700 0.202 0.000 0.794 159 R N 0.219 120.703 120.500 -0.028 0.000 2.307 159 R HA -0.002 4.338 4.340 0.001 0.000 0.199 159 R C 0.945 177.225 176.300 -0.034 0.000 1.000 159 R CA 1.114 57.144 56.100 -0.116 0.000 1.023 159 R CB -0.391 29.762 30.300 -0.245 0.000 0.908 159 R HN 0.370 nan 8.270 nan 0.000 0.473 160 N N -2.715 115.999 118.700 0.024 0.000 2.011 160 N HA 0.082 4.822 4.740 0.001 0.000 0.228 160 N C 0.867 176.406 175.510 0.048 0.000 1.378 160 N CA 0.448 53.520 53.050 0.035 0.000 0.852 160 N CB 0.751 39.266 38.487 0.047 0.000 1.111 160 N HN 0.046 nan 8.380 nan 0.000 0.497 161 G N -0.204 108.637 108.800 0.069 0.000 2.212 161 G HA2 -0.300 3.661 3.960 0.001 0.000 0.266 161 G HA3 -0.300 3.661 3.960 0.001 0.000 0.266 161 G C -0.040 174.905 174.900 0.075 0.000 0.978 161 G CA 0.733 45.875 45.100 0.069 0.000 0.632 161 G HN 0.455 nan 8.290 nan 0.000 0.537 162 T N 2.078 116.685 114.554 0.088 0.000 2.834 162 T HA 0.419 4.769 4.350 0.001 0.000 0.298 162 T C 0.501 175.266 174.700 0.108 0.000 0.966 162 T CA 0.295 62.418 62.100 0.039 0.000 1.141 162 T CB 0.957 69.803 68.868 -0.037 0.000 0.905 162 T HN 0.352 nan 8.240 nan 0.000 0.535 163 K N 3.062 123.477 120.400 0.023 0.000 2.227 163 K HA 0.330 4.651 4.320 0.001 0.000 0.280 163 K C -0.786 175.816 176.600 0.004 0.000 1.041 163 K CA -0.458 55.883 56.287 0.089 0.000 0.905 163 K CB 0.780 33.310 32.500 0.050 0.000 1.068 163 K HN 0.502 nan 8.250 nan 0.000 0.470 164 Y N 2.226 122.553 120.300 0.044 0.000 2.403 164 Y HA 0.246 4.796 4.550 0.001 0.000 0.323 164 Y C -1.791 174.128 175.900 0.032 0.000 1.226 164 Y CA -2.478 55.645 58.100 0.039 0.000 1.235 164 Y CB 0.355 38.846 38.460 0.051 0.000 1.248 164 Y HN 0.497 nan 8.280 nan 0.000 0.489 165 P HA 0.011 nan 4.420 nan 0.000 0.268 165 P C 0.438 177.778 177.300 0.067 0.000 1.204 165 P CA 0.135 63.266 63.100 0.052 0.000 0.768 165 P CB 0.886 32.611 31.700 0.042 0.000 0.842 166 S N 2.104 117.755 115.700 -0.081 0.000 2.423 166 S HA -0.197 4.273 4.470 0.001 0.000 0.231 166 S C 1.503 176.141 174.600 0.064 0.000 1.014 166 S CA 1.099 59.228 58.200 -0.118 0.000 0.965 166 S CB -0.787 61.974 63.200 -0.730 0.000 0.785 166 S HN 0.652 nan 8.310 nan 0.000 0.495 167 E N 1.064 121.271 120.200 0.011 0.000 2.152 167 E HA -0.092 4.258 4.350 0.001 0.000 0.192 167 E C 2.047 178.765 176.600 0.197 0.000 0.983 167 E CA 0.923 57.447 56.400 0.206 0.000 0.818 167 E CB -0.534 29.252 29.700 0.142 0.000 0.758 167 E HN 0.491 nan 8.360 nan 0.000 0.467 168 L N 1.126 122.441 121.223 0.153 0.000 2.046 168 L HA -0.129 4.211 4.340 0.001 0.000 0.208 168 L C 2.166 179.122 176.870 0.143 0.000 1.077 168 L CA 1.484 56.404 54.840 0.135 0.000 0.747 168 L CB -0.279 41.863 42.059 0.139 0.000 0.896 168 L HN 0.181 nan 8.230 nan 0.000 0.432 169 I N -0.673 120.023 120.570 0.210 0.000 2.226 169 I HA -0.225 3.946 4.170 0.001 0.000 0.245 169 I C 2.469 178.698 176.117 0.187 0.000 1.100 169 I CA 1.156 62.571 61.300 0.191 0.000 1.374 169 I CB -1.469 36.693 38.000 0.269 0.000 1.057 169 I HN 0.345 nan 8.210 nan 0.000 0.413 170 L N 1.181 122.615 121.223 0.352 0.000 2.093 170 L HA -0.168 4.173 4.340 0.001 0.000 0.208 170 L C 1.990 178.906 176.870 0.078 0.000 1.085 170 L CA 1.868 56.871 54.840 0.271 0.000 0.755 170 L CB -0.832 41.462 42.059 0.391 0.000 0.904 170 L HN 0.128 nan 8.230 nan 0.000 0.435 171 D N -0.388 120.060 120.400 0.080 0.000 2.149 171 D HA -0.177 4.463 4.640 0.001 0.000 0.198 171 D C 2.326 178.612 176.300 -0.024 0.000 0.990 171 D CA 1.175 55.179 54.000 0.008 0.000 0.839 171 D CB -0.025 40.796 40.800 0.035 0.000 0.948 171 D HN 0.366 nan 8.370 nan 0.000 0.460 172 R N 0.079 120.578 120.500 -0.001 0.000 2.092 172 R HA -0.022 4.318 4.340 0.001 0.000 0.231 172 R C 2.400 178.673 176.300 -0.045 0.000 1.119 172 R CA 0.378 56.465 56.100 -0.021 0.000 0.970 172 R CB -0.281 30.011 30.300 -0.014 0.000 0.864 172 R HN 0.049 nan 8.270 nan 0.000 0.440 173 V N 1.420 121.303 119.914 -0.052 0.000 2.332 173 V HA -0.266 3.855 4.120 0.001 0.000 0.248 173 V C 2.178 178.214 176.094 -0.098 0.000 1.055 173 V CA 1.793 64.052 62.300 -0.069 0.000 1.038 173 V CB -0.341 31.448 31.823 -0.055 0.000 0.651 173 V HN 0.288 nan 8.190 nan 0.000 0.450 174 I N -0.557 119.910 120.570 -0.173 0.000 2.252 174 I HA -0.289 3.882 4.170 0.001 0.000 0.245 174 I C 2.644 178.694 176.117 -0.111 0.000 1.102 174 I CA 1.520 62.669 61.300 -0.253 0.000 1.385 174 I CB -0.380 37.391 38.000 -0.382 0.000 1.064 174 I HN 0.364 nan 8.210 nan 0.000 0.414 175 Q N 0.014 119.767 119.800 -0.078 0.000 2.124 175 Q HA -0.160 4.181 4.340 0.001 0.000 0.202 175 Q C 2.396 178.376 176.000 -0.033 0.000 0.977 175 Q CA 1.419 57.196 55.803 -0.044 0.000 0.850 175 Q CB -0.150 28.568 28.738 -0.033 0.000 0.901 175 Q HN 0.381 nan 8.270 nan 0.000 0.429 176 V N 1.108 121.000 119.914 -0.037 0.000 2.307 176 V HA -0.266 3.854 4.120 0.001 0.000 0.245 176 V C 2.220 178.302 176.094 -0.020 0.000 1.045 176 V CA 2.062 64.346 62.300 -0.027 0.000 1.024 176 V CB -0.602 31.202 31.823 -0.033 0.000 0.651 176 V HN 0.422 nan 8.190 nan 0.000 0.449 177 E N 0.468 120.657 120.200 -0.019 0.000 2.070 177 E HA -0.305 4.045 4.350 0.001 0.000 0.197 177 E C 2.260 178.865 176.600 0.007 0.000 1.004 177 E CA 1.767 58.169 56.400 0.003 0.000 0.805 177 E CB -0.100 29.621 29.700 0.035 0.000 0.744 177 E HN 0.571 nan 8.360 nan 0.000 0.451 178 K N -0.024 120.376 120.400 0.001 0.000 2.074 178 K HA -0.176 4.144 4.320 0.001 0.000 0.209 178 K C 2.378 178.977 176.600 -0.001 0.000 1.048 178 K CA 1.729 58.019 56.287 0.003 0.000 0.926 178 K CB -0.124 32.374 32.500 -0.003 0.000 0.713 178 K HN 0.066 nan 8.250 nan 0.000 0.444 179 R N 0.463 120.960 120.500 -0.006 0.000 2.148 179 R HA 0.014 4.354 4.340 0.001 0.000 0.223 179 R C 2.154 178.451 176.300 -0.005 0.000 1.088 179 R CA 0.690 56.785 56.100 -0.007 0.000 0.985 179 R CB -0.055 30.239 30.300 -0.009 0.000 0.880 179 R HN 0.153 nan 8.270 nan 0.000 0.451 180 L N -0.482 120.738 121.223 -0.005 0.000 2.240 180 L HA 0.054 4.394 4.340 0.001 0.000 0.211 180 L C 1.667 178.535 176.870 -0.004 0.000 1.106 180 L CA 0.632 55.469 54.840 -0.005 0.000 0.793 180 L CB -0.772 41.281 42.059 -0.010 0.000 0.927 180 L HN 0.405 nan 8.230 nan 0.000 0.446 181 G N 1.870 110.669 108.800 -0.001 0.000 2.651 181 G HA2 -0.481 3.480 3.960 0.001 0.000 0.315 181 G HA3 -0.481 3.480 3.960 0.001 0.000 0.315 181 G C 0.652 175.551 174.900 -0.001 0.000 1.258 181 G CA 0.702 45.802 45.100 0.001 0.000 1.002 181 G HN 0.542 nan 8.290 nan 0.000 0.551 182 N N 1.391 120.089 118.700 -0.003 0.000 2.461 182 N HA 0.035 4.776 4.740 0.001 0.000 0.188 182 N C 1.615 177.121 175.510 -0.006 0.000 1.134 182 N CA 0.968 54.015 53.050 -0.004 0.000 0.878 182 N CB -0.073 38.412 38.487 -0.003 0.000 0.972 182 N HN 0.678 nan 8.380 nan 0.000 0.456 183 R N -0.150 120.346 120.500 -0.007 0.000 2.393 183 R HA 0.172 4.512 4.340 0.001 0.000 0.244 183 R C 1.288 177.578 176.300 -0.016 0.000 0.920 183 R CA -0.240 55.854 56.100 -0.010 0.000 1.076 183 R CB 0.196 30.492 30.300 -0.007 0.000 1.119 183 R HN 0.127 nan 8.270 nan 0.000 0.524 184 R N 1.163 121.653 120.500 -0.016 0.000 2.127 184 R HA -0.101 4.239 4.340 0.001 0.000 0.238 184 R C 1.773 178.052 176.300 -0.035 0.000 1.134 184 R CA 1.339 57.425 56.100 -0.023 0.000 0.975 184 R CB -0.838 29.454 30.300 -0.014 0.000 0.865 184 R HN 0.087 nan 8.270 nan 0.000 0.447 185 V N 0.719 120.615 119.914 -0.030 0.000 2.913 185 V HA -0.099 4.022 4.120 0.001 0.000 0.260 185 V C 1.023 177.091 176.094 -0.044 0.000 1.098 185 V CA 1.906 64.185 62.300 -0.035 0.000 1.121 185 V CB -0.322 31.487 31.823 -0.023 0.000 0.714 185 V HN 0.479 nan 8.190 nan 0.000 0.487 186 E N -0.422 119.754 120.200 -0.040 0.000 2.474 186 E HA 0.096 4.446 4.350 0.001 0.000 0.194 186 E C 0.078 176.642 176.600 -0.061 0.000 1.041 186 E CA 0.064 56.439 56.400 -0.040 0.000 0.874 186 E CB 0.367 30.053 29.700 -0.024 0.000 0.914 186 E HN 0.462 nan 8.360 nan 0.000 0.498 187 K N 0.720 121.074 120.400 -0.076 0.000 2.400 187 K HA 0.472 4.793 4.320 0.001 0.000 0.246 187 K C -0.438 176.067 176.600 -0.159 0.000 0.995 187 K CA -0.686 55.539 56.287 -0.103 0.000 0.840 187 K CB 1.989 34.444 32.500 -0.074 0.000 1.293 187 K HN -0.079 nan 8.250 nan 0.000 0.445 188 L N 2.177 123.268 121.223 -0.220 0.000 2.309 188 L HA 0.538 4.878 4.340 0.001 0.000 0.282 188 L C -0.068 176.672 176.870 -0.218 0.000 1.036 188 L CA -0.814 53.840 54.840 -0.310 0.000 0.806 188 L CB 0.829 42.555 42.059 -0.554 0.000 1.220 188 L HN 0.384 nan 8.230 nan 0.000 0.429 189 I N 3.530 123.989 120.570 -0.185 0.000 2.382 189 I HA 0.313 4.484 4.170 0.001 0.000 0.285 189 I C -0.646 175.393 176.117 -0.129 0.000 1.007 189 I CA -0.411 60.812 61.300 -0.129 0.000 1.142 189 I CB 1.154 39.103 38.000 -0.086 0.000 1.289 189 I HN 0.577 nan 8.210 nan 0.000 0.453 190 N N 7.116 125.746 118.700 -0.116 0.000 2.335 190 N HA 0.645 5.385 4.740 0.001 0.000 0.304 190 N C -0.812 174.643 175.510 -0.092 0.000 1.135 190 N CA -0.520 52.489 53.050 -0.068 0.000 0.817 190 N CB 2.629 41.111 38.487 -0.008 0.000 1.294 190 N HN 0.386 nan 8.380 nan 0.000 0.497 191 I N 0.415 120.923 120.570 -0.103 0.000 2.433 191 I HA 0.329 4.500 4.170 0.001 0.000 0.292 191 I C -0.613 175.440 176.117 -0.107 0.000 1.001 191 I CA -0.690 60.507 61.300 -0.172 0.000 1.119 191 I CB 1.906 39.668 38.000 -0.395 0.000 1.289 191 I HN 0.332 nan 8.210 nan 0.000 0.438 192 D N 3.708 124.056 120.400 -0.086 0.000 2.671 192 D HA 0.733 5.374 4.640 0.001 0.000 0.232 192 D C -0.561 175.748 176.300 0.015 0.000 1.114 192 D CA -0.171 53.788 54.000 -0.067 0.000 0.858 192 D CB 2.446 43.188 40.800 -0.096 0.000 1.544 192 D HN 0.828 nan 8.370 nan 0.000 0.471 193 G N 1.611 110.434 108.800 0.038 0.000 3.220 193 G HA2 0.446 4.407 3.960 0.001 0.000 0.636 193 G HA3 0.446 4.407 3.960 0.001 0.000 0.636 193 G C 0.046 175.003 174.900 0.094 0.000 1.226 193 G CA -0.082 45.072 45.100 0.090 0.000 1.177 193 G HN 0.897 nan 8.290 nan 0.000 0.527 197 L N 1.440 122.723 121.223 0.100 0.000 2.131 197 L HA 0.197 4.537 4.340 0.001 0.000 0.210 197 L C 2.843 179.776 176.870 0.105 0.000 1.092 197 L CA 3.005 57.925 54.840 0.133 0.000 0.759 197 L CB -1.174 40.951 42.059 0.108 0.000 0.903 197 L HN 1.041 nan 8.230 nan 0.000 0.435 198 E N -0.278 119.959 120.200 0.063 0.000 2.072 198 E HA -0.161 4.190 4.350 0.001 0.000 0.191 198 E C 2.121 178.727 176.600 0.009 0.000 0.985 198 E CA 1.653 58.070 56.400 0.029 0.000 0.801 198 E CB -0.987 28.712 29.700 -0.001 0.000 0.750 198 E HN 0.627 nan 8.360 nan 0.000 0.452 199 L N -0.230 120.995 121.223 0.003 0.000 2.056 199 L HA -0.050 4.290 4.340 0.001 0.000 0.207 199 L C 3.159 180.057 176.870 0.046 0.000 1.078 199 L CA 1.078 55.868 54.840 -0.084 0.000 0.749 199 L CB -0.393 41.705 42.059 0.065 0.000 0.901 199 L HN 0.464 nan 8.230 nan 0.000 0.433 200 A N 0.056 123.007 122.820 0.218 0.000 1.908 200 A HA -0.248 4.072 4.320 0.001 0.000 0.218 200 A C 2.311 180.039 177.584 0.239 0.000 1.181 200 A CA 1.833 54.074 52.037 0.340 0.000 0.627 200 A CB -0.352 18.901 19.000 0.423 0.000 0.818 200 A HN 0.333 nan 8.150 nan 0.000 0.445 201 K N -2.176 118.307 120.400 0.138 0.000 2.155 201 K HA -0.079 4.241 4.320 0.001 0.000 0.203 201 K C 1.953 178.588 176.600 0.059 0.000 1.052 201 K CA 1.360 57.692 56.287 0.074 0.000 0.948 201 K CB -0.271 32.257 32.500 0.047 0.000 0.728 201 K HN 0.643 nan 8.250 nan 0.000 0.448 202 Y N 0.398 120.635 120.300 -0.105 0.000 2.200 202 Y HA -0.194 4.356 4.550 0.001 0.000 0.290 202 Y C 1.670 177.503 175.900 -0.112 0.000 1.137 202 Y CA 1.428 59.421 58.100 -0.179 0.000 1.163 202 Y CB -0.082 38.156 38.460 -0.370 0.000 0.988 202 Y HN -0.111 nan 8.280 nan 0.000 0.518 203 F N 0.480 120.534 119.950 0.172 0.000 2.325 203 F HA -0.074 4.454 4.527 0.001 0.000 0.299 203 F C 1.962 177.768 175.800 0.009 0.000 1.090 203 F CA 1.044 59.098 58.000 0.090 0.000 1.392 203 F CB -0.308 38.795 39.000 0.171 0.000 1.053 203 F HN -0.009 nan 8.300 nan 0.000 0.521 204 K N -0.321 120.182 120.400 0.171 0.000 2.352 204 K HA 0.092 4.412 4.320 0.001 0.000 0.194 204 K C 2.147 178.750 176.600 0.005 0.000 1.038 204 K CA 0.857 57.197 56.287 0.090 0.000 1.023 204 K CB -0.818 31.724 32.500 0.070 0.000 0.840 204 K HN 0.362 nan 8.250 nan 0.000 0.519 205 Q N 0.895 120.667 119.800 -0.047 0.000 2.378 205 Q HA 0.044 4.385 4.340 0.001 0.000 0.205 205 Q C 1.958 177.892 176.000 -0.109 0.000 0.954 205 Q CA 1.330 57.080 55.803 -0.088 0.000 0.901 205 Q CB -0.877 27.791 28.738 -0.117 0.000 0.981 205 Q HN 0.420 nan 8.270 nan 0.000 0.483 206 G N 0.824 109.555 108.800 -0.116 0.000 2.807 206 G HA2 0.047 4.008 3.960 0.001 0.000 0.207 206 G HA3 0.047 4.008 3.960 0.001 0.000 0.207 206 G C 1.234 176.152 174.900 0.031 0.000 1.151 206 G CA 1.667 46.720 45.100 -0.078 0.000 0.800 206 G HN 1.395 nan 8.290 nan 0.000 0.523 207 T N -2.876 111.661 114.554 -0.028 0.000 7.879 207 T HA -0.318 4.033 4.350 0.001 0.000 0.329 207 T C 0.309 174.860 174.700 -0.248 0.000 1.790 207 T CA 1.646 63.679 62.100 -0.112 0.000 2.688 207 T CB -2.433 66.344 68.868 -0.151 0.000 2.624 207 T HN 0.596 nan 8.240 nan 0.000 1.233 208 H N 1.046 120.110 119.070 -0.010 0.000 2.489 208 H HA 0.439 4.995 4.556 0.001 0.000 0.343 208 H C 0.330 175.658 175.328 -0.001 0.000 1.086 208 H CA -0.681 55.365 56.048 -0.004 0.000 1.198 208 H CB 1.510 31.273 29.762 0.002 0.000 1.490 208 H HN 0.503 nan 8.280 nan 0.000 0.504 209 Q N 3.685 123.531 119.800 0.077 0.000 2.244 209 Q HA 0.112 4.453 4.340 0.001 0.000 0.276 209 Q C -0.739 175.282 176.000 0.034 0.000 1.122 209 Q CA 0.147 55.973 55.803 0.039 0.000 0.920 209 Q CB -0.015 28.728 28.738 0.009 0.000 1.186 209 Q HN 0.475 nan 8.270 nan 0.000 0.393 210 I N 4.602 125.194 120.570 0.036 0.000 2.354 210 I HA 0.105 4.275 4.170 0.001 0.000 0.292 210 I C 0.556 176.686 176.117 0.021 0.000 0.989 210 I CA -0.650 60.658 61.300 0.013 0.000 1.188 210 I CB 1.550 39.565 38.000 0.026 0.000 1.342 210 I HN 0.706 nan 8.210 nan 0.000 0.457 211 D N 4.989 125.364 120.400 -0.041 0.000 2.107 211 D HA -0.027 4.614 4.640 0.001 0.000 0.204 211 D C -0.248 176.130 176.300 0.131 0.000 0.978 211 D CA 1.510 55.464 54.000 -0.076 0.000 0.852 211 D CB 0.240 40.843 40.800 -0.329 0.000 1.008 211 D HN 0.288 nan 8.370 nan 0.000 0.458 212 W N 0.976 122.266 121.300 -0.017 0.000 2.666 212 W HA 0.520 5.181 4.660 0.001 0.000 0.334 212 W C -0.260 176.243 176.519 -0.026 0.000 1.051 212 W CA -0.901 56.436 57.345 -0.013 0.000 1.224 212 W CB 0.525 29.959 29.460 -0.043 0.000 1.405 212 W HN -0.201 nan 8.180 nan 0.000 0.513 213 L N 2.596 123.958 121.223 0.231 0.000 2.322 213 L HA 0.558 4.899 4.340 0.001 0.000 0.279 213 L C -0.032 176.819 176.870 -0.032 0.000 1.036 213 L CA -1.214 53.682 54.840 0.092 0.000 0.807 213 L CB 1.350 43.494 42.059 0.141 0.000 1.226 213 L HN -0.073 nan 8.230 nan 0.000 0.433 214 V N 1.582 121.437 119.914 -0.098 0.000 2.407 214 V HA 0.241 4.361 4.120 0.001 0.000 0.278 214 V C 0.457 176.427 176.094 -0.207 0.000 1.037 214 V CA -0.525 61.633 62.300 -0.236 0.000 0.900 214 V CB 1.393 32.937 31.823 -0.466 0.000 0.983 214 V HN 0.918 nan 8.190 nan 0.000 0.459 215 S N 4.005 119.565 115.700 -0.232 0.000 2.617 215 S HA 0.810 5.280 4.470 0.001 0.000 0.269 215 S C 0.302 174.851 174.600 -0.085 0.000 1.292 215 S CA 0.140 58.234 58.200 -0.178 0.000 1.010 215 S CB 1.812 64.865 63.200 -0.245 0.000 0.944 215 S HN 1.013 nan 8.310 nan 0.000 0.536 216 G N 0.461 109.249 108.800 -0.020 0.000 3.259 216 G HA2 0.426 4.387 3.960 0.001 0.000 0.178 216 G HA3 0.426 4.387 3.960 0.001 0.000 0.178 216 G C 0.888 175.858 174.900 0.117 0.000 1.129 216 G CA -0.019 45.111 45.100 0.049 0.000 0.816 216 G HN 1.103 nan 8.290 nan 0.000 0.634 217 S N -0.082 115.683 115.700 0.110 0.000 2.399 217 S HA -0.007 4.464 4.470 0.001 0.000 0.231 217 S C 2.463 177.135 174.600 0.120 0.000 1.022 217 S CA 1.841 60.123 58.200 0.136 0.000 0.983 217 S CB -0.537 62.719 63.200 0.094 0.000 0.803 217 S HN 1.103 nan 8.310 nan 0.000 0.480 218 A N 1.828 124.687 122.820 0.064 0.000 1.933 218 A HA 0.049 4.370 4.320 0.001 0.000 0.218 218 A C 2.181 179.753 177.584 -0.021 0.000 1.175 218 A CA 1.537 53.591 52.037 0.029 0.000 0.628 218 A CB -0.881 18.132 19.000 0.022 0.000 0.814 218 A HN 0.519 nan 8.150 nan 0.000 0.444 219 L N -1.932 119.241 121.223 -0.084 0.000 2.191 219 L HA -0.021 4.320 4.340 0.001 0.000 0.212 219 L C 1.281 177.879 176.870 -0.453 0.000 1.103 219 L CA 1.705 56.365 54.840 -0.300 0.000 0.769 219 L CB -0.495 41.288 42.059 -0.460 0.000 0.908 219 L HN 0.365 nan 8.230 nan 0.000 0.438 220 F N -1.977 117.968 119.950 -0.010 0.000 2.639 220 F HA 0.311 4.839 4.527 0.001 0.000 0.302 220 F C 1.220 177.029 175.800 0.015 0.000 1.097 220 F CA -0.208 57.796 58.000 0.007 0.000 1.294 220 F CB -0.067 38.944 39.000 0.018 0.000 1.027 220 F HN -0.119 nan 8.300 nan 0.000 0.550 221 S N 1.112 116.870 115.700 0.096 0.000 2.409 221 S HA 0.581 5.052 4.470 0.001 0.000 0.308 221 S C 0.295 174.920 174.600 0.041 0.000 1.080 221 S CA 0.418 58.661 58.200 0.073 0.000 1.081 221 S CB -0.580 62.652 63.200 0.054 0.000 1.009 221 S HN 0.709 nan 8.310 nan 0.000 0.502 222 G N 3.889 112.719 108.800 0.052 0.000 2.661 222 G HA2 -0.115 3.846 3.960 0.001 0.000 0.685 222 G HA3 -0.115 3.846 3.960 0.001 0.000 0.685 222 G C -1.102 173.819 174.900 0.035 0.000 1.298 222 G CA -0.987 44.134 45.100 0.035 0.000 0.855 222 G HN 0.588 nan 8.290 nan 0.000 0.560 223 E N -0.055 120.162 120.200 0.028 0.000 2.414 223 E HA 0.137 4.487 4.350 0.001 0.000 0.263 223 E C 1.618 178.202 176.600 -0.026 0.000 1.000 223 E CA -0.276 56.141 56.400 0.028 0.000 0.914 223 E CB 1.272 30.989 29.700 0.029 0.000 0.948 223 E HN 0.719 nan 8.360 nan 0.000 0.444 224 L N 5.213 126.411 121.223 -0.042 0.000 2.043 224 L HA -0.255 4.085 4.340 0.001 0.000 0.212 224 L C 1.840 178.648 176.870 -0.102 0.000 1.075 224 L CA 2.028 56.758 54.840 -0.185 0.000 0.752 224 L CB -0.225 41.746 42.059 -0.147 0.000 0.891 224 L HN 0.438 nan 8.230 nan 0.000 0.432 225 K N -1.339 119.044 120.400 -0.029 0.000 2.057 225 K HA -0.148 4.172 4.320 0.001 0.000 0.207 225 K C 1.921 178.520 176.600 -0.003 0.000 1.049 225 K CA 1.918 58.201 56.287 -0.006 0.000 0.931 225 K CB -0.384 32.125 32.500 0.015 0.000 0.714 225 K HN 0.437 nan 8.250 nan 0.000 0.440 226 T N 1.482 116.034 114.554 -0.004 0.000 2.674 226 T HA -0.109 4.241 4.350 0.001 0.000 0.265 226 T C 1.554 176.256 174.700 0.003 0.000 1.039 226 T CA 1.404 63.506 62.100 0.003 0.000 1.150 226 T CB -0.272 68.599 68.868 0.004 0.000 0.864 226 T HN 0.203 nan 8.240 nan 0.000 0.427 227 N N 1.166 119.852 118.700 -0.024 0.000 2.289 227 N HA 0.047 4.788 4.740 0.001 0.000 0.184 227 N C 1.827 177.351 175.510 0.023 0.000 1.016 227 N CA 0.631 53.668 53.050 -0.022 0.000 0.872 227 N CB -0.406 38.025 38.487 -0.094 0.000 0.973 227 N HN 0.355 nan 8.380 nan 0.000 0.433 228 L N 0.913 122.139 121.223 0.005 0.000 2.109 228 L HA -0.072 4.269 4.340 0.001 0.000 0.207 228 L C 2.087 179.037 176.870 0.134 0.000 1.086 228 L CA 0.965 55.850 54.840 0.075 0.000 0.760 228 L CB -0.163 41.910 42.059 0.024 0.000 0.910 228 L HN 0.098 nan 8.230 nan 0.000 0.437 229 K N -0.491 119.952 120.400 0.072 0.000 2.097 229 K HA -0.133 4.187 4.320 0.001 0.000 0.206 229 K C 1.990 178.626 176.600 0.059 0.000 1.049 229 K CA 1.075 57.395 56.287 0.056 0.000 0.933 229 K CB -0.132 32.387 32.500 0.032 0.000 0.717 229 K HN 0.104 nan 8.250 nan 0.000 0.442 230 V N 0.907 120.866 119.914 0.075 0.000 2.379 230 V HA -0.217 3.903 4.120 0.001 0.000 0.245 230 V C 1.975 178.131 176.094 0.103 0.000 1.044 230 V CA 1.375 63.718 62.300 0.071 0.000 1.036 230 V CB -0.567 31.299 31.823 0.072 0.000 0.664 230 V HN 0.560 nan 8.190 nan 0.000 0.453 231 W N 1.369 122.654 121.300 -0.025 0.000 2.335 231 W HA -0.202 4.458 4.660 0.001 0.000 0.311 231 W C 2.106 178.618 176.519 -0.012 0.000 1.213 231 W CA 1.654 58.987 57.345 -0.020 0.000 1.274 231 W CB -0.155 29.284 29.460 -0.035 0.000 1.148 231 W HN 0.165 nan 8.180 nan 0.000 0.498 232 K N 0.440 120.813 120.400 -0.045 0.000 2.288 232 K HA -0.090 4.231 4.320 0.001 0.000 0.201 232 K C 2.192 178.694 176.600 -0.162 0.000 1.048 232 K CA 1.538 57.733 56.287 -0.154 0.000 0.956 232 K CB -0.349 32.161 32.500 0.017 0.000 0.746 232 K HN 0.316 nan 8.250 nan 0.000 0.461 233 S N -1.012 114.624 115.700 -0.107 0.000 2.475 233 S HA 0.095 4.566 4.470 0.001 0.000 0.224 233 S C 2.095 176.629 174.600 -0.110 0.000 1.042 233 S CA 0.351 58.500 58.200 -0.086 0.000 0.935 233 S CB 0.285 63.462 63.200 -0.038 0.000 0.801 233 S HN 0.007 nan 8.310 nan 0.000 0.509 234 S N 0.892 116.519 115.700 -0.123 0.000 2.404 234 S HA 0.480 4.950 4.470 0.001 0.000 0.223 234 S C 0.950 175.435 174.600 -0.191 0.000 1.040 234 S CA 0.869 59.002 58.200 -0.111 0.000 0.957 234 S CB -0.220 62.954 63.200 -0.042 0.000 0.826 234 S HN 0.800 nan 8.310 nan 0.000 0.491 235 I N 0.000 120.344 120.570 -0.377 0.000 2.984 235 I HA 0.000 4.170 4.170 0.001 0.000 0.288 235 I CA 0.000 60.962 61.300 -0.563 0.000 1.566 235 I CB 0.000 37.561 38.000 -0.731 0.000 1.214 235 I HN 0.000 nan 8.210 nan 0.000 0.494