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 1elj_1_A DATA FIRST_RESID 1 DATA SEQUENCE MKIEEGKVVI WHAMQPNELE VFQSLAEEYM ALXPEVEIVF EQKPNLEDAL DATA SEQUENCE KAAIPTGQGP DLFIWAHDWI GKFAEAGLLE PIDEYVTEDL LNEFAPMAQD DATA SEQUENCE AMQYKGHYYA LPFAAETVAI IYNKEMVSEP PKTFDEMKAI MEKYYDPANE DATA SEQUENCE KYGIAWPINA YFISAIAQAF GGYYFDDKTE QPGLDKPETI EGFKFFFTEI DATA SEQUENCE WPYMAPTGDY NTQQSIFLEG RAPMMVNGPW SINDVKKAGI NFGVVPLPPI DATA SEQUENCE IKDGKEYWPR PYGGVKLIYF AAGIKNKDAA WKFAKWLTTS EESIKTLALE DATA SEQUENCE LGYIPVLTKV LDDPEIKNDP VIYGFGQAVQ HAYLMPKSPK MSAVWGGVDG DATA SEQUENCE AINEILQDPQ NADIEGILKK YQQEILNNMQ 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.313 176.300 0.021 0.000 1.140 1 M CA 0.000 55.311 55.300 0.018 0.000 0.988 1 M CB 0.000 32.610 32.600 0.016 0.000 1.302 2 K N 1.120 121.536 120.400 0.026 0.000 2.602 2 K HA 0.872 5.196 4.320 0.007 0.000 0.291 2 K C -1.302 175.320 176.600 0.037 0.000 1.048 2 K CA -0.692 55.613 56.287 0.029 0.000 0.871 2 K CB 0.946 33.466 32.500 0.032 0.000 1.553 2 K HN 0.942 nan 8.250 nan 0.000 0.398 3 I N -2.395 118.199 120.570 0.038 0.000 2.910 3 I HA 0.620 4.795 4.170 0.007 0.000 0.310 3 I C -1.017 175.135 176.117 0.059 0.000 1.043 3 I CA -1.260 60.068 61.300 0.047 0.000 1.053 3 I CB 1.947 39.967 38.000 0.034 0.000 1.242 3 I HN 0.470 nan 8.210 nan 0.000 0.452 4 E N 2.874 123.121 120.200 0.077 0.000 2.366 4 E HA 0.217 4.572 4.350 0.007 0.000 0.266 4 E C -0.859 175.781 176.600 0.067 0.000 1.015 4 E CA -0.169 56.286 56.400 0.091 0.000 0.906 4 E CB 0.289 30.068 29.700 0.131 0.000 0.979 4 E HN 0.547 nan 8.360 nan 0.000 0.443 5 E N 1.503 121.738 120.200 0.058 0.000 2.404 5 E HA 0.692 5.046 4.350 0.007 0.000 0.264 5 E C 0.552 177.174 176.600 0.037 0.000 0.946 5 E CA -1.074 55.350 56.400 0.040 0.000 0.806 5 E CB 1.410 31.127 29.700 0.030 0.000 1.334 5 E HN 0.538 nan 8.360 nan 0.000 0.429 6 G N 0.971 109.784 108.800 0.022 0.000 2.498 6 G HA2 -0.274 3.691 3.960 0.007 0.000 0.245 6 G HA3 -0.274 3.691 3.960 0.007 0.000 0.245 6 G C -0.601 174.299 174.900 0.000 0.000 1.204 6 G CA 0.220 45.328 45.100 0.012 0.000 0.933 6 G HN 0.565 nan 8.290 nan 0.000 0.574 7 K N -0.678 119.717 120.400 -0.007 0.000 2.156 7 K HA 0.675 4.999 4.320 0.007 0.000 0.254 7 K C -0.809 175.761 176.600 -0.051 0.000 0.950 7 K CA -0.713 55.554 56.287 -0.034 0.000 0.849 7 K CB 1.875 34.361 32.500 -0.024 0.000 1.100 7 K HN 0.561 nan 8.250 nan 0.000 0.434 8 V N 4.056 123.902 119.914 -0.113 0.000 2.376 8 V HA 0.251 4.375 4.120 0.007 0.000 0.287 8 V C -0.686 175.289 176.094 -0.199 0.000 1.015 8 V CA -0.981 61.224 62.300 -0.158 0.000 0.834 8 V CB 1.478 33.164 31.823 -0.228 0.000 1.001 8 V HN 0.485 nan 8.190 nan 0.000 0.428 9 V N 6.627 126.469 119.914 -0.122 0.000 2.383 9 V HA 0.497 4.621 4.120 0.007 0.000 0.275 9 V C -0.047 176.015 176.094 -0.053 0.000 1.036 9 V CA -0.264 61.998 62.300 -0.063 0.000 0.889 9 V CB 1.453 33.279 31.823 0.005 0.000 0.985 9 V HN 0.678 nan 8.190 nan 0.000 0.459 10 I N 4.215 124.804 120.570 0.031 0.000 2.410 10 I HA 0.369 4.543 4.170 0.007 0.000 0.286 10 I C -0.760 175.693 176.117 0.560 0.000 1.009 10 I CA -0.389 61.008 61.300 0.162 0.000 1.111 10 I CB 1.527 39.497 38.000 -0.050 0.000 1.262 10 I HN 0.520 nan 8.210 nan 0.000 0.443 11 W N 5.383 126.848 121.300 0.275 0.000 2.303 11 W HA 0.461 5.125 4.660 0.007 0.000 0.334 11 W C 0.334 177.065 176.519 0.354 0.000 1.197 11 W CA -0.334 57.160 57.345 0.248 0.000 1.262 11 W CB 0.554 30.094 29.460 0.133 0.000 1.153 11 W HN 0.594 nan 8.180 nan 0.000 0.596 12 H N -1.885 117.395 119.070 0.350 0.000 2.967 12 H HA 0.658 5.218 4.556 0.007 0.000 0.318 12 H C -1.117 174.284 175.328 0.121 0.000 1.375 12 H CA -0.756 55.435 56.048 0.237 0.000 1.132 12 H CB 0.987 30.833 29.762 0.140 0.000 1.848 12 H HN 0.329 nan 8.280 nan 0.000 0.524 13 A N 1.342 124.283 122.820 0.202 0.000 2.616 13 A HA 0.333 4.658 4.320 0.007 0.000 0.294 13 A C -0.134 177.553 177.584 0.172 0.000 1.091 13 A CA -0.548 51.550 52.037 0.102 0.000 0.971 13 A CB -0.382 18.710 19.000 0.153 0.000 1.222 13 A HN 0.549 nan 8.150 nan 0.000 0.521 14 M N 0.869 120.679 119.600 0.349 0.000 2.238 14 M HA 0.181 4.665 4.480 0.007 0.000 0.347 14 M C 0.367 176.762 176.300 0.158 0.000 1.173 14 M CA 0.413 55.819 55.300 0.176 0.000 1.147 14 M CB 0.510 33.108 32.600 -0.003 0.000 1.547 14 M HN 0.397 nan 8.290 nan 0.000 0.455 15 Q N 2.419 122.290 119.800 0.119 0.000 2.382 15 Q HA 0.125 4.470 4.340 0.007 0.000 0.229 15 Q C -1.568 174.498 176.000 0.110 0.000 1.006 15 Q CA -1.566 54.307 55.803 0.116 0.000 0.916 15 Q CB 0.431 29.251 28.738 0.137 0.000 1.235 15 Q HN 0.376 nan 8.270 nan 0.000 0.512 16 P HA -0.209 nan 4.420 nan 0.000 0.216 16 P C 0.438 177.784 177.300 0.076 0.000 1.153 16 P CA 1.371 64.518 63.100 0.079 0.000 0.858 16 P CB 0.250 31.993 31.700 0.071 0.000 0.789 17 N N -0.826 117.927 118.700 0.089 0.000 2.270 17 N HA -0.143 4.601 4.740 0.007 0.000 0.181 17 N C 1.745 177.316 175.510 0.102 0.000 1.016 17 N CA 0.910 54.010 53.050 0.085 0.000 0.870 17 N CB -0.513 38.023 38.487 0.082 0.000 0.979 17 N HN 0.352 nan 8.380 nan 0.000 0.431 18 E N 0.530 120.810 120.200 0.135 0.000 2.072 18 E HA -0.129 4.226 4.350 0.007 0.000 0.191 18 E C 1.907 178.623 176.600 0.193 0.000 0.985 18 E CA 0.458 56.973 56.400 0.191 0.000 0.801 18 E CB -0.030 29.820 29.700 0.249 0.000 0.750 18 E HN 0.082 nan 8.360 nan 0.000 0.452 19 L N 1.818 123.081 121.223 0.066 0.000 2.079 19 L HA -0.190 4.154 4.340 0.007 0.000 0.210 19 L C 1.898 178.763 176.870 -0.007 0.000 1.081 19 L CA 1.835 56.627 54.840 -0.080 0.000 0.752 19 L CB -0.329 41.641 42.059 -0.149 0.000 0.896 19 L HN 0.154 nan 8.230 nan 0.000 0.433 20 E N -1.042 119.183 120.200 0.042 0.000 2.097 20 E HA -0.239 4.115 4.350 0.007 0.000 0.196 20 E C 2.145 178.775 176.600 0.052 0.000 1.000 20 E CA 1.720 58.149 56.400 0.048 0.000 0.804 20 E CB -0.225 29.506 29.700 0.052 0.000 0.740 20 E HN 0.454 nan 8.360 nan 0.000 0.454 21 V N 0.507 120.452 119.914 0.051 0.000 2.295 21 V HA -0.250 3.875 4.120 0.007 0.000 0.246 21 V C 1.937 177.988 176.094 -0.072 0.000 1.049 21 V CA 1.768 64.053 62.300 -0.024 0.000 1.024 21 V CB -0.545 31.235 31.823 -0.072 0.000 0.648 21 V HN 0.208 nan 8.190 nan 0.000 0.447 22 F N -0.009 119.880 119.950 -0.102 0.000 2.186 22 F HA -0.181 4.351 4.527 0.007 0.000 0.299 22 F C 2.596 178.417 175.800 0.035 0.000 1.090 22 F CA 1.805 59.729 58.000 -0.128 0.000 1.307 22 F CB -0.402 38.325 39.000 -0.456 0.000 1.019 22 F HN 0.148 nan 8.300 nan 0.000 0.489 23 Q N 0.750 120.632 119.800 0.137 0.000 2.119 23 Q HA -0.158 4.186 4.340 0.007 0.000 0.201 23 Q C 2.271 178.400 176.000 0.216 0.000 0.972 23 Q CA 2.003 57.951 55.803 0.241 0.000 0.847 23 Q CB -0.415 28.410 28.738 0.144 0.000 0.903 23 Q HN 0.333 nan 8.270 nan 0.000 0.433 24 S N -0.664 115.124 115.700 0.145 0.000 2.402 24 S HA -0.109 4.366 4.470 0.007 0.000 0.229 24 S C 1.883 176.596 174.600 0.187 0.000 1.021 24 S CA 1.012 59.292 58.200 0.132 0.000 0.974 24 S CB -0.457 62.795 63.200 0.087 0.000 0.800 24 S HN 0.468 nan 8.310 nan 0.000 0.484 25 L N 1.108 122.470 121.223 0.232 0.000 2.109 25 L HA 0.048 4.392 4.340 0.007 0.000 0.207 25 L C 3.210 180.367 176.870 0.478 0.000 1.086 25 L CA 1.029 56.097 54.840 0.380 0.000 0.760 25 L CB -0.820 41.430 42.059 0.319 0.000 0.910 25 L HN 0.473 nan 8.230 nan 0.000 0.437 26 A N -0.046 123.044 122.820 0.450 0.000 1.940 26 A HA -0.244 4.081 4.320 0.007 0.000 0.219 26 A C 2.149 179.841 177.584 0.181 0.000 1.176 26 A CA 1.816 54.051 52.037 0.330 0.000 0.631 26 A CB -0.391 18.768 19.000 0.265 0.000 0.814 26 A HN 0.446 nan 8.150 nan 0.000 0.446 27 E N -0.529 119.770 120.200 0.165 0.000 2.072 27 E HA -0.153 4.202 4.350 0.007 0.000 0.190 27 E C 2.028 178.661 176.600 0.055 0.000 0.982 27 E CA 1.078 57.532 56.400 0.090 0.000 0.803 27 E CB -0.137 29.617 29.700 0.090 0.000 0.755 27 E HN 0.720 nan 8.360 nan 0.000 0.453 28 E N 0.012 120.269 120.200 0.096 0.000 2.070 28 E HA -0.254 4.101 4.350 0.007 0.000 0.197 28 E C 1.871 178.390 176.600 -0.136 0.000 1.004 28 E CA 1.314 57.742 56.400 0.048 0.000 0.805 28 E CB -0.203 29.621 29.700 0.207 0.000 0.744 28 E HN 0.297 nan 8.360 nan 0.000 0.451 29 Y N 0.603 120.685 120.300 -0.364 0.000 2.224 29 Y HA -0.172 4.383 4.550 0.007 0.000 0.289 29 Y C 2.107 177.814 175.900 -0.321 0.000 1.146 29 Y CA 1.506 59.223 58.100 -0.638 0.000 1.182 29 Y CB 0.006 38.135 38.460 -0.552 0.000 0.983 29 Y HN -0.019 nan 8.280 nan 0.000 0.524 30 M N -0.828 118.711 119.600 -0.103 0.000 2.460 30 M HA -0.113 4.372 4.480 0.007 0.000 0.263 30 M C 2.251 178.453 176.300 -0.164 0.000 1.071 30 M CA 1.161 56.387 55.300 -0.123 0.000 1.096 30 M CB -0.179 32.396 32.600 -0.040 0.000 1.408 30 M HN 0.423 nan 8.290 nan 0.000 0.463 31 A N 0.436 123.162 122.820 -0.156 0.000 1.970 31 A HA 0.106 4.431 4.320 0.007 0.000 0.216 31 A C 1.270 178.744 177.584 -0.184 0.000 1.170 31 A CA 0.552 52.513 52.037 -0.127 0.000 0.645 31 A CB -0.328 18.628 19.000 -0.073 0.000 0.816 31 A HN 0.328 nan 8.150 nan 0.000 0.447 35 E N 0.639 120.806 120.200 -0.056 0.000 2.437 35 E HA 0.206 4.561 4.350 0.007 0.000 0.189 35 E C -0.117 176.475 176.600 -0.013 0.000 1.054 35 E CA 0.395 56.780 56.400 -0.026 0.000 0.874 35 E CB 0.880 30.571 29.700 -0.014 0.000 1.011 35 E HN 0.156 nan 8.360 nan 0.000 0.474 36 V N 1.110 121.012 119.914 -0.020 0.000 2.483 36 V HA 0.250 4.374 4.120 0.007 0.000 0.297 36 V C -0.093 175.991 176.094 -0.017 0.000 1.027 36 V CA -0.993 61.311 62.300 0.008 0.000 0.855 36 V CB 2.346 34.217 31.823 0.080 0.000 0.995 36 V HN 0.003 nan 8.190 nan 0.000 0.424 37 E N 4.883 125.060 120.200 -0.039 0.000 2.156 37 E HA 0.461 4.815 4.350 0.007 0.000 0.279 37 E C -1.214 175.299 176.600 -0.146 0.000 0.965 37 E CA -0.756 55.603 56.400 -0.069 0.000 0.789 37 E CB 1.209 30.881 29.700 -0.046 0.000 1.098 37 E HN 0.507 nan 8.360 nan 0.000 0.397 38 I N 5.381 125.820 120.570 -0.218 0.000 2.304 38 I HA 0.215 4.389 4.170 0.007 0.000 0.291 38 I C -0.416 175.492 176.117 -0.348 0.000 1.018 38 I CA -0.762 60.275 61.300 -0.438 0.000 1.260 38 I CB 0.997 38.567 38.000 -0.717 0.000 1.390 38 I HN 0.323 nan 8.210 nan 0.000 0.475 39 V N 7.313 127.030 119.914 -0.329 0.000 2.444 39 V HA 0.405 4.529 4.120 0.007 0.000 0.294 39 V C -0.350 175.666 176.094 -0.131 0.000 1.022 39 V CA -0.655 61.554 62.300 -0.151 0.000 0.850 39 V CB 1.518 33.323 31.823 -0.031 0.000 0.992 39 V HN 0.315 nan 8.190 nan 0.000 0.426 40 F N 2.690 122.692 119.950 0.087 0.000 2.404 40 F HA 0.539 5.071 4.527 0.008 0.000 0.345 40 F C 0.738 176.698 175.800 0.265 0.000 1.110 40 F CA -0.421 57.695 58.000 0.193 0.000 1.130 40 F CB 1.278 40.333 39.000 0.093 0.000 1.129 40 F HN 0.474 nan 8.300 nan 0.000 0.500 41 E N 2.347 122.857 120.200 0.517 0.000 2.244 41 E HA 0.142 4.496 4.350 0.007 0.000 0.260 41 E C -0.972 175.490 176.600 -0.230 0.000 0.884 41 E CA -0.993 55.503 56.400 0.160 0.000 0.777 41 E CB 1.968 31.707 29.700 0.064 0.000 1.197 41 E HN 0.389 nan 8.360 nan 0.000 0.416 42 Q N 3.210 122.779 119.800 -0.385 0.000 2.313 42 Q HA 0.086 4.431 4.340 0.007 0.000 0.266 42 Q C -0.900 174.811 176.000 -0.481 0.000 0.989 42 Q CA 0.295 55.705 55.803 -0.655 0.000 0.890 42 Q CB 0.666 29.223 28.738 -0.301 0.000 1.200 42 Q HN 0.311 nan 8.270 nan 0.000 0.396 43 K N 5.587 125.711 120.400 -0.460 0.000 2.413 43 K HA 0.308 4.632 4.320 0.007 0.000 0.257 43 K C -1.979 174.472 176.600 -0.248 0.000 0.946 43 K CA -1.943 54.111 56.287 -0.389 0.000 0.823 43 K CB 1.612 33.846 32.500 -0.443 0.000 1.109 43 K HN 0.292 nan 8.250 nan 0.000 0.427 44 P HA -0.134 nan 4.420 nan 0.000 0.215 44 P C -0.462 176.754 177.300 -0.139 0.000 1.157 44 P CA 1.368 64.382 63.100 -0.143 0.000 0.874 44 P CB 0.232 31.858 31.700 -0.125 0.000 0.790 45 N N -0.912 117.691 118.700 -0.161 0.000 2.976 45 N HA 0.165 4.909 4.740 0.007 0.000 0.255 45 N C 0.557 175.954 175.510 -0.188 0.000 1.312 45 N CA -0.299 52.652 53.050 -0.165 0.000 0.897 45 N CB 0.307 38.704 38.487 -0.151 0.000 1.184 45 N HN -0.101 nan 8.380 nan 0.000 0.497 46 L N 0.741 121.857 121.223 -0.177 0.000 2.042 46 L HA -0.097 4.247 4.340 0.007 0.000 0.210 46 L C 2.069 178.840 176.870 -0.166 0.000 1.076 46 L CA 1.924 56.690 54.840 -0.123 0.000 0.749 46 L CB -0.121 41.913 42.059 -0.041 0.000 0.893 46 L HN 0.519 nan 8.230 nan 0.000 0.432 47 E N -0.752 119.249 120.200 -0.332 0.000 2.051 47 E HA -0.245 4.110 4.350 0.007 0.000 0.192 47 E C 1.727 178.091 176.600 -0.393 0.000 0.991 47 E CA 1.444 57.452 56.400 -0.653 0.000 0.799 47 E CB -0.022 29.048 29.700 -1.051 0.000 0.748 47 E HN 0.569 nan 8.360 nan 0.000 0.449 48 D N 0.158 120.376 120.400 -0.303 0.000 2.104 48 D HA -0.166 4.479 4.640 0.007 0.000 0.194 48 D C 1.802 178.002 176.300 -0.167 0.000 0.994 48 D CA 1.435 55.299 54.000 -0.227 0.000 0.830 48 D CB -0.383 40.308 40.800 -0.182 0.000 0.959 48 D HN 0.266 nan 8.370 nan 0.000 0.452 49 A N 0.445 123.185 122.820 -0.133 0.000 1.902 49 A HA -0.128 4.197 4.320 0.007 0.000 0.217 49 A C 2.411 180.066 177.584 0.119 0.000 1.181 49 A CA 1.001 53.010 52.037 -0.047 0.000 0.623 49 A CB -0.739 18.166 19.000 -0.159 0.000 0.818 49 A HN 0.214 nan 8.150 nan 0.000 0.443 50 L N -1.103 120.149 121.223 0.049 0.000 2.072 50 L HA -0.143 4.201 4.340 0.007 0.000 0.205 50 L C 2.534 179.307 176.870 -0.161 0.000 1.079 50 L CA 1.589 56.423 54.840 -0.009 0.000 0.752 50 L CB -0.369 41.594 42.059 -0.160 0.000 0.906 50 L HN 0.277 nan 8.230 nan 0.000 0.436 51 K N -0.059 120.175 120.400 -0.276 0.000 2.152 51 K HA -0.152 4.172 4.320 0.007 0.000 0.206 51 K C 2.109 178.582 176.600 -0.212 0.000 1.048 51 K CA 1.433 57.507 56.287 -0.355 0.000 0.933 51 K CB -0.168 32.099 32.500 -0.387 0.000 0.721 51 K HN 0.321 nan 8.250 nan 0.000 0.447 52 A N 0.292 123.033 122.820 -0.133 0.000 1.943 52 A HA 0.136 4.461 4.320 0.007 0.000 0.213 52 A C 2.125 179.686 177.584 -0.039 0.000 1.181 52 A CA 1.222 53.210 52.037 -0.083 0.000 0.653 52 A CB -0.193 18.769 19.000 -0.064 0.000 0.833 52 A HN 0.286 nan 8.150 nan 0.000 0.451 53 A N -0.198 122.628 122.820 0.010 0.000 1.956 53 A HA 0.216 4.541 4.320 0.007 0.000 0.212 53 A C 1.996 179.557 177.584 -0.039 0.000 1.188 53 A CA 0.754 52.821 52.037 0.049 0.000 0.675 53 A CB -0.439 18.708 19.000 0.246 0.000 0.845 53 A HN 0.380 nan 8.150 nan 0.000 0.455 54 I N 0.523 121.038 120.570 -0.091 0.000 2.118 54 I HA -0.209 3.966 4.170 0.007 0.000 0.241 54 I C -0.556 175.516 176.117 -0.075 0.000 1.070 54 I CA 1.766 63.002 61.300 -0.108 0.000 1.327 54 I CB -1.332 36.598 38.000 -0.116 0.000 1.034 54 I HN 0.220 nan 8.210 nan 0.000 0.405 55 P HA -0.113 nan 4.420 nan 0.000 0.220 55 P C 1.321 178.595 177.300 -0.042 0.000 1.148 55 P CA 1.435 64.498 63.100 -0.063 0.000 0.803 55 P CB -0.286 31.367 31.700 -0.078 0.000 0.782 56 T N -5.238 109.294 114.554 -0.037 0.000 3.169 56 T HA 0.351 4.705 4.350 0.007 0.000 0.250 56 T C 1.496 176.187 174.700 -0.015 0.000 1.111 56 T CA 0.340 62.426 62.100 -0.022 0.000 1.010 56 T CB -0.984 67.876 68.868 -0.014 0.000 0.984 56 T HN 0.231 nan 8.240 nan 0.000 0.537 57 G N 1.483 110.269 108.800 -0.022 0.000 2.162 57 G HA2 -0.298 3.667 3.960 0.007 0.000 0.260 57 G HA3 -0.298 3.667 3.960 0.007 0.000 0.260 57 G C 0.556 175.445 174.900 -0.019 0.000 0.976 57 G CA 0.401 45.490 45.100 -0.019 0.000 0.655 57 G HN 0.590 nan 8.290 nan 0.000 0.533 58 Q N 0.002 119.794 119.800 -0.014 0.000 2.220 58 Q HA 0.382 4.727 4.340 0.007 0.000 0.205 58 Q C 1.598 177.577 176.000 -0.034 0.000 0.865 58 Q CA 0.199 56.012 55.803 0.016 0.000 0.960 58 Q CB 0.727 29.504 28.738 0.065 0.000 1.097 58 Q HN 0.555 nan 8.270 nan 0.000 0.493 59 G N 1.758 110.454 108.800 -0.175 0.000 2.537 59 G HA2 0.405 4.370 3.960 0.007 0.000 0.297 59 G HA3 0.405 4.370 3.960 0.007 0.000 0.297 59 G C -2.417 172.118 174.900 -0.608 0.000 1.310 59 G CA -0.864 43.920 45.100 -0.525 0.000 1.027 59 G HN -0.037 nan 8.290 nan 0.000 0.505 60 P HA 0.312 nan 4.420 nan 0.000 0.297 60 P C -0.335 176.785 177.300 -0.301 0.000 1.307 60 P CA -0.437 62.232 63.100 -0.718 0.000 0.773 60 P CB 1.961 32.927 31.700 -1.222 0.000 1.265 61 D N -1.050 119.243 120.400 -0.178 0.000 2.162 61 D HA 0.113 4.757 4.640 0.007 0.000 0.205 61 D C 0.684 176.938 176.300 -0.077 0.000 0.964 61 D CA 1.220 55.170 54.000 -0.084 0.000 0.847 61 D CB 0.308 41.066 40.800 -0.071 0.000 0.988 61 D HN 0.235 nan 8.370 nan 0.000 0.480 62 L N -0.360 120.809 121.223 -0.090 0.000 2.327 62 L HA 0.500 4.845 4.340 0.007 0.000 0.258 62 L C -1.029 175.943 176.870 0.171 0.000 1.024 62 L CA -1.198 53.595 54.840 -0.078 0.000 0.825 62 L CB 2.227 44.164 42.059 -0.203 0.000 1.386 62 L HN -0.107 nan 8.230 nan 0.000 0.417 63 F N -0.691 119.335 119.950 0.127 0.000 2.645 63 F HA 0.754 5.286 4.527 0.007 0.000 0.310 63 F C -1.387 174.599 175.800 0.311 0.000 1.102 63 F CA -1.034 57.108 58.000 0.236 0.000 0.952 63 F CB 1.178 40.317 39.000 0.232 0.000 1.326 63 F HN 0.112 nan 8.300 nan 0.000 0.456 64 I N 2.999 123.855 120.570 0.476 0.000 2.378 64 I HA 0.391 4.566 4.170 0.007 0.000 0.291 64 I C -1.066 175.300 176.117 0.415 0.000 0.992 64 I CA -0.353 61.158 61.300 0.352 0.000 1.154 64 I CB 1.586 39.731 38.000 0.241 0.000 1.315 64 I HN 0.700 nan 8.210 nan 0.000 0.448 65 W N 4.840 126.149 121.300 0.015 0.000 2.959 65 W HA 0.627 5.292 4.660 0.008 0.000 0.358 65 W C -0.998 175.347 176.519 -0.291 0.000 1.228 65 W CA -0.818 56.330 57.345 -0.328 0.000 1.183 65 W CB 1.748 30.616 29.460 -0.986 0.000 1.467 65 W HN 0.519 nan 8.180 nan 0.000 0.578 66 A N 1.743 123.936 122.820 -1.045 0.000 2.475 66 A HA -0.019 4.306 4.320 0.007 0.000 0.239 66 A C 1.311 178.783 177.584 -0.185 0.000 1.087 66 A CA 0.973 52.652 52.037 -0.596 0.000 0.779 66 A CB -0.218 18.342 19.000 -0.732 0.000 1.036 66 A HN 0.779 nan 8.150 nan 0.000 0.506 67 H N 0.443 119.445 119.070 -0.114 0.000 2.546 67 H HA -0.096 4.464 4.556 0.007 0.000 0.277 67 H C 0.694 176.136 175.328 0.190 0.000 1.004 67 H CA 1.251 57.309 56.048 0.016 0.000 1.231 67 H CB -0.260 29.477 29.762 -0.041 0.000 1.382 67 H HN 0.794 nan 8.280 nan 0.000 0.580 68 D N 0.021 120.182 120.400 -0.398 0.000 2.371 68 D HA -0.144 4.500 4.640 0.007 0.000 0.221 68 D C 0.978 177.447 176.300 0.281 0.000 0.986 68 D CA -0.018 53.908 54.000 -0.123 0.000 0.899 68 D CB -0.696 40.105 40.800 0.000 0.000 0.902 68 D HN 0.331 nan 8.370 nan 0.000 0.530 69 W N 1.314 122.658 121.300 0.073 0.000 2.800 69 W HA 0.266 4.930 4.660 0.008 0.000 0.249 69 W C 2.107 178.630 176.519 0.007 0.000 1.294 69 W CA -1.008 56.304 57.345 -0.055 0.000 1.402 69 W CB -0.839 28.316 29.460 -0.508 0.000 1.126 69 W HN 0.035 nan 8.180 nan 0.000 0.652 70 I N 0.240 121.032 120.570 0.370 0.000 2.286 70 I HA -0.172 4.002 4.170 0.007 0.000 0.248 70 I C 2.328 178.414 176.117 -0.052 0.000 1.115 70 I CA 1.841 63.340 61.300 0.332 0.000 1.392 70 I CB -0.576 37.655 38.000 0.385 0.000 1.065 70 I HN -0.032 nan 8.210 nan 0.000 0.418 71 G N 1.624 110.227 108.800 -0.327 0.000 2.484 71 G HA2 -0.308 3.657 3.960 0.007 0.000 0.215 71 G HA3 -0.308 3.657 3.960 0.007 0.000 0.215 71 G C 1.619 176.214 174.900 -0.507 0.000 1.219 71 G CA 1.029 45.464 45.100 -1.109 0.000 0.791 71 G HN 0.523 nan 8.290 nan 0.000 0.550 72 K N -0.757 119.558 120.400 -0.142 0.000 2.097 72 K HA 0.036 4.361 4.320 0.007 0.000 0.205 72 K C 2.191 178.796 176.600 0.009 0.000 1.050 72 K CA 1.191 57.451 56.287 -0.044 0.000 0.938 72 K CB -0.508 31.986 32.500 -0.010 0.000 0.718 72 K HN 0.227 nan 8.250 nan 0.000 0.442 73 F N 2.226 122.086 119.950 -0.149 0.000 2.134 73 F HA -0.065 4.466 4.527 0.008 0.000 0.299 73 F C 2.788 178.496 175.800 -0.153 0.000 1.097 73 F CA 1.221 59.143 58.000 -0.131 0.000 1.264 73 F CB -0.721 38.258 39.000 -0.035 0.000 1.001 73 F HN 0.173 nan 8.300 nan 0.000 0.479 74 A N -0.376 122.419 122.820 -0.042 0.000 1.930 74 A HA -0.147 4.177 4.320 0.007 0.000 0.217 74 A C 2.135 179.711 177.584 -0.015 0.000 1.175 74 A CA 1.472 53.405 52.037 -0.174 0.000 0.627 74 A CB -0.572 18.273 19.000 -0.258 0.000 0.815 74 A HN 0.356 nan 8.150 nan 0.000 0.443 75 E N -0.238 119.966 120.200 0.006 0.000 2.268 75 E HA -0.065 4.289 4.350 0.007 0.000 0.195 75 E C 1.837 178.429 176.600 -0.012 0.000 0.995 75 E CA 0.928 57.361 56.400 0.055 0.000 0.836 75 E CB -0.192 29.550 29.700 0.069 0.000 0.763 75 E HN 0.594 nan 8.360 nan 0.000 0.491 76 A N 0.297 123.069 122.820 -0.080 0.000 2.251 76 A HA 0.305 4.629 4.320 0.007 0.000 0.209 76 A C 1.588 179.109 177.584 -0.105 0.000 1.187 76 A CA 0.733 52.694 52.037 -0.127 0.000 0.823 76 A CB -0.111 18.741 19.000 -0.246 0.000 0.846 76 A HN 0.251 nan 8.150 nan 0.000 0.486 77 G N -0.819 107.944 108.800 -0.061 0.000 2.160 77 G HA2 -0.248 3.716 3.960 0.007 0.000 0.251 77 G HA3 -0.248 3.716 3.960 0.007 0.000 0.251 77 G C 0.531 175.410 174.900 -0.035 0.000 1.008 77 G CA 0.539 45.622 45.100 -0.028 0.000 0.724 77 G HN 0.527 nan 8.290 nan 0.000 0.514 78 L N -0.918 120.266 121.223 -0.065 0.000 2.592 78 L HA 0.431 4.775 4.340 0.007 0.000 0.227 78 L C 1.295 178.248 176.870 0.137 0.000 1.127 78 L CA 0.123 54.944 54.840 -0.031 0.000 0.884 78 L CB 0.017 41.951 42.059 -0.208 0.000 1.065 78 L HN 0.228 nan 8.230 nan 0.000 0.457 79 L N -0.655 120.636 121.223 0.113 0.000 2.313 79 L HA 0.454 4.798 4.340 0.007 0.000 0.268 79 L C -0.244 176.799 176.870 0.288 0.000 1.010 79 L CA -0.748 54.223 54.840 0.218 0.000 0.814 79 L CB 1.806 43.872 42.059 0.013 0.000 1.304 79 L HN -0.162 nan 8.230 nan 0.000 0.441 80 E N 3.138 123.587 120.200 0.415 0.000 2.156 80 E HA 0.347 4.702 4.350 0.007 0.000 0.279 80 E C -2.528 174.337 176.600 0.441 0.000 0.965 80 E CA -2.081 54.546 56.400 0.378 0.000 0.789 80 E CB 1.388 31.286 29.700 0.329 0.000 1.098 80 E HN 0.107 nan 8.360 nan 0.000 0.397 81 P HA 0.143 nan 4.420 nan 0.000 0.278 81 P C 0.116 177.418 177.300 0.003 0.000 1.238 81 P CA -0.087 63.033 63.100 0.033 0.000 0.794 81 P CB 0.764 32.411 31.700 -0.087 0.000 0.955 82 I N -2.126 118.402 120.570 -0.069 0.000 3.707 82 I HA 0.263 4.437 4.170 0.007 0.000 0.330 82 I C 0.413 176.504 176.117 -0.043 0.000 1.572 82 I CA -0.356 60.880 61.300 -0.107 0.000 1.104 82 I CB -0.061 37.696 38.000 -0.405 0.000 1.240 82 I HN -0.063 nan 8.210 nan 0.000 0.475 83 D N 3.065 123.475 120.400 0.018 0.000 2.158 83 D HA -0.248 4.396 4.640 0.007 0.000 0.197 83 D C 1.855 178.117 176.300 -0.064 0.000 0.995 83 D CA 2.125 56.161 54.000 0.059 0.000 0.846 83 D CB -0.042 40.831 40.800 0.121 0.000 0.941 83 D HN 0.741 nan 8.370 nan 0.000 0.456 84 E N -0.488 119.634 120.200 -0.130 0.000 2.265 84 E HA -0.184 4.171 4.350 0.007 0.000 0.196 84 E C 1.380 177.703 176.600 -0.461 0.000 0.996 84 E CA 0.816 57.052 56.400 -0.273 0.000 0.832 84 E CB -0.401 29.099 29.700 -0.334 0.000 0.756 84 E HN 0.418 nan 8.360 nan 0.000 0.491 85 Y N 0.927 120.933 120.300 -0.490 0.000 2.509 85 Y HA 0.152 4.707 4.550 0.007 0.000 0.270 85 Y C 0.824 176.427 175.900 -0.495 0.000 1.103 85 Y CA -0.201 57.422 58.100 -0.796 0.000 1.278 85 Y CB 0.845 38.212 38.460 -1.821 0.000 1.087 85 Y HN -0.158 nan 8.280 nan 0.000 0.542 86 V N 1.668 121.459 119.914 -0.205 0.000 2.546 86 V HA 0.311 4.436 4.120 0.007 0.000 0.284 86 V C 0.275 176.275 176.094 -0.157 0.000 1.050 86 V CA -0.344 61.848 62.300 -0.181 0.000 0.981 86 V CB 1.003 32.535 31.823 -0.487 0.000 0.990 86 V HN 0.291 nan 8.190 nan 0.000 0.474 87 T N 0.372 114.870 114.554 -0.093 0.000 2.901 87 T HA 0.437 4.791 4.350 0.007 0.000 0.293 87 T C 0.587 175.250 174.700 -0.062 0.000 1.084 87 T CA -0.701 61.359 62.100 -0.067 0.000 1.008 87 T CB 2.097 70.948 68.868 -0.029 0.000 1.170 87 T HN 0.401 nan 8.240 nan 0.000 0.509 88 E N 0.563 120.737 120.200 -0.043 0.000 2.110 88 E HA -0.126 4.228 4.350 0.007 0.000 0.193 88 E C 1.393 177.970 176.600 -0.039 0.000 0.988 88 E CA 1.230 57.611 56.400 -0.032 0.000 0.804 88 E CB -0.230 29.459 29.700 -0.019 0.000 0.745 88 E HN 0.664 nan 8.360 nan 0.000 0.458 89 D N 0.188 120.565 120.400 -0.038 0.000 2.144 89 D HA -0.139 4.505 4.640 0.007 0.000 0.199 89 D C 2.042 178.290 176.300 -0.085 0.000 0.984 89 D CA 0.448 54.418 54.000 -0.050 0.000 0.834 89 D CB -0.171 40.609 40.800 -0.033 0.000 0.955 89 D HN 0.109 nan 8.370 nan 0.000 0.465 90 L N 0.264 121.447 121.223 -0.067 0.000 2.027 90 L HA -0.075 4.269 4.340 0.007 0.000 0.206 90 L C 2.217 178.970 176.870 -0.194 0.000 1.074 90 L CA 1.256 56.029 54.840 -0.111 0.000 0.745 90 L CB -0.388 41.693 42.059 0.037 0.000 0.898 90 L HN 0.020 nan 8.230 nan 0.000 0.433 91 L N -0.132 121.058 121.223 -0.056 0.000 2.043 91 L HA -0.260 4.084 4.340 0.007 0.000 0.212 91 L C 2.073 178.934 176.870 -0.014 0.000 1.075 91 L CA 1.295 56.164 54.840 0.047 0.000 0.752 91 L CB -0.793 41.287 42.059 0.034 0.000 0.891 91 L HN 0.390 nan 8.230 nan 0.000 0.432 92 N N 0.005 118.662 118.700 -0.072 0.000 2.520 92 N HA -0.147 4.598 4.740 0.007 0.000 0.185 92 N C 1.450 176.873 175.510 -0.146 0.000 1.068 92 N CA 0.753 53.760 53.050 -0.072 0.000 0.911 92 N CB -0.062 38.390 38.487 -0.058 0.000 0.961 92 N HN 0.477 nan 8.380 nan 0.000 0.446 93 E N -0.818 119.186 120.200 -0.327 0.000 2.427 93 E HA -0.014 4.341 4.350 0.007 0.000 0.196 93 E C -0.363 175.988 176.600 -0.416 0.000 1.028 93 E CA 0.433 56.561 56.400 -0.452 0.000 0.864 93 E CB 0.149 29.428 29.700 -0.701 0.000 0.813 93 E HN 0.179 nan 8.360 nan 0.000 0.514 94 F N 0.371 120.307 119.950 -0.023 0.000 2.507 94 F HA 0.458 4.990 4.527 0.007 0.000 0.327 94 F C 0.532 176.320 175.800 -0.020 0.000 1.068 94 F CA -1.658 56.327 58.000 -0.025 0.000 0.965 94 F CB 0.690 39.676 39.000 -0.022 0.000 1.192 94 F HN -0.245 nan 8.300 nan 0.000 0.476 95 A N 2.883 125.817 122.820 0.190 0.000 2.483 95 A HA 0.282 4.606 4.320 0.007 0.000 0.238 95 A C -1.741 175.894 177.584 0.084 0.000 1.070 95 A CA -0.830 51.262 52.037 0.092 0.000 0.770 95 A CB -0.297 18.732 19.000 0.049 0.000 1.008 95 A HN 0.615 nan 8.150 nan 0.000 0.497 96 P HA -0.237 nan 4.420 nan 0.000 0.215 96 P C 1.729 179.046 177.300 0.028 0.000 1.153 96 P CA 2.189 65.318 63.100 0.049 0.000 0.853 96 P CB -0.181 31.537 31.700 0.030 0.000 0.788 97 M N -1.797 117.803 119.600 0.001 0.000 2.296 97 M HA -0.008 4.477 4.480 0.007 0.000 0.265 97 M C 1.845 178.099 176.300 -0.075 0.000 1.064 97 M CA 2.170 57.449 55.300 -0.035 0.000 1.109 97 M CB -0.727 31.845 32.600 -0.047 0.000 1.396 97 M HN -0.186 nan 8.290 nan 0.000 0.430 98 A N 0.687 123.468 122.820 -0.064 0.000 1.929 98 A HA -0.100 4.224 4.320 0.007 0.000 0.216 98 A C 2.051 179.579 177.584 -0.093 0.000 1.176 98 A CA 1.321 53.276 52.037 -0.137 0.000 0.628 98 A CB -0.633 18.260 19.000 -0.177 0.000 0.816 98 A HN 0.721 nan 8.150 nan 0.000 0.444 99 Q N -0.770 119.048 119.800 0.030 0.000 2.135 99 Q HA -0.246 4.098 4.340 0.007 0.000 0.204 99 Q C 1.698 177.771 176.000 0.121 0.000 0.981 99 Q CA 1.820 57.698 55.803 0.125 0.000 0.856 99 Q CB -0.197 28.637 28.738 0.160 0.000 0.902 99 Q HN 0.819 nan 8.270 nan 0.000 0.425 100 D N -0.346 120.085 120.400 0.052 0.000 2.213 100 D HA -0.027 4.618 4.640 0.007 0.000 0.205 100 D C 1.729 178.046 176.300 0.028 0.000 0.961 100 D CA 0.922 54.947 54.000 0.042 0.000 0.853 100 D CB 0.072 40.888 40.800 0.026 0.000 0.967 100 D HN 0.204 nan 8.370 nan 0.000 0.496 101 A N 0.886 123.680 122.820 -0.043 0.000 2.019 101 A HA -0.099 4.225 4.320 0.007 0.000 0.219 101 A C 2.199 179.794 177.584 0.018 0.000 1.164 101 A CA 1.539 53.534 52.037 -0.069 0.000 0.644 101 A CB -0.875 17.960 19.000 -0.275 0.000 0.805 101 A HN 0.551 nan 8.150 nan 0.000 0.449 102 M N -0.982 118.627 119.600 0.014 0.000 2.618 102 M HA 0.194 4.678 4.480 0.007 0.000 0.240 102 M C 0.166 176.565 176.300 0.165 0.000 1.123 102 M CA 0.240 55.573 55.300 0.055 0.000 1.060 102 M CB -0.220 32.403 32.600 0.037 0.000 1.535 102 M HN 0.459 nan 8.290 nan 0.000 0.507 103 Q N -0.117 119.744 119.800 0.101 0.000 2.451 103 Q HA 0.565 4.910 4.340 0.007 0.000 0.281 103 Q C -1.739 174.391 176.000 0.218 0.000 1.099 103 Q CA -0.862 54.928 55.803 -0.022 0.000 0.806 103 Q CB 1.584 29.961 28.738 -0.601 0.000 1.419 103 Q HN 0.287 nan 8.270 nan 0.000 0.427 104 Y N 0.836 121.222 120.300 0.144 0.000 2.361 104 Y HA 0.341 4.895 4.550 0.007 0.000 0.328 104 Y C -0.984 175.020 175.900 0.173 0.000 1.044 104 Y CA -0.932 57.291 58.100 0.206 0.000 1.085 104 Y CB 1.796 40.446 38.460 0.316 0.000 1.194 104 Y HN 0.858 nan 8.280 nan 0.000 0.438 105 K N 4.673 124.815 120.400 -0.430 0.000 3.177 105 K HA -0.237 4.087 4.320 0.007 0.000 0.266 105 K C 0.887 177.349 176.600 -0.231 0.000 0.937 105 K CA 1.235 57.311 56.287 -0.351 0.000 0.702 105 K CB -1.546 30.716 32.500 -0.397 0.000 1.365 105 K HN 1.355 nan 8.250 nan 0.000 0.466 106 G N -0.769 107.856 108.800 -0.292 0.000 2.213 106 G HA2 -0.247 3.717 3.960 0.007 0.000 0.226 106 G HA3 -0.247 3.717 3.960 0.007 0.000 0.226 106 G C -0.226 174.267 174.900 -0.678 0.000 0.992 106 G CA 0.129 44.965 45.100 -0.440 0.000 0.632 106 G HN 0.497 nan 8.290 nan 0.000 0.511 107 H N -0.650 118.242 119.070 -0.296 0.000 2.524 107 H HA 0.556 5.116 4.556 0.007 0.000 0.353 107 H C -0.659 174.247 175.328 -0.703 0.000 1.136 107 H CA -0.733 55.044 56.048 -0.453 0.000 1.193 107 H CB 1.139 30.617 29.762 -0.473 0.000 1.558 107 H HN 0.180 nan 8.280 nan 0.000 0.515 108 Y N 1.310 121.447 120.300 -0.272 0.000 2.304 108 Y HA 0.062 4.616 4.550 0.007 0.000 0.328 108 Y C 0.163 175.864 175.900 -0.331 0.000 1.123 108 Y CA 0.036 58.023 58.100 -0.188 0.000 1.218 108 Y CB 0.641 39.058 38.460 -0.072 0.000 1.207 108 Y HN 0.580 nan 8.280 nan 0.000 0.495 109 Y N 0.230 120.678 120.300 0.248 0.000 2.666 109 Y HA 0.632 5.186 4.550 0.007 0.000 0.260 109 Y C 0.357 176.407 175.900 0.251 0.000 1.089 109 Y CA -0.139 58.101 58.100 0.234 0.000 1.246 109 Y CB 0.582 39.216 38.460 0.290 0.000 1.353 109 Y HN 0.617 nan 8.280 nan 0.000 0.558 110 A N -0.016 122.980 122.820 0.293 0.000 2.564 110 A HA 0.800 5.125 4.320 0.007 0.000 0.291 110 A C -2.135 175.538 177.584 0.149 0.000 1.102 110 A CA -0.675 51.495 52.037 0.222 0.000 0.660 110 A CB 0.968 19.848 19.000 -0.200 0.000 1.283 110 A HN 0.067 nan 8.150 nan 0.000 0.430 111 L N 1.219 122.494 121.223 0.088 0.000 2.362 111 L HA 0.628 4.973 4.340 0.007 0.000 0.271 111 L C -2.456 174.269 176.870 -0.242 0.000 1.002 111 L CA -2.020 52.777 54.840 -0.073 0.000 0.818 111 L CB 2.829 44.898 42.059 0.015 0.000 1.298 111 L HN 0.529 nan 8.230 nan 0.000 0.420 112 P HA 0.282 nan 4.420 nan 0.000 0.290 112 P C -0.616 176.478 177.300 -0.345 0.000 1.275 112 P CA -0.361 62.441 63.100 -0.497 0.000 0.841 112 P CB 1.304 32.637 31.700 -0.612 0.000 1.042 113 F N -0.167 119.616 119.950 -0.278 0.000 2.817 113 F HA 0.785 5.317 4.527 0.007 0.000 0.333 113 F C -0.114 175.556 175.800 -0.218 0.000 1.085 113 F CA -0.741 57.126 58.000 -0.222 0.000 1.170 113 F CB 0.103 38.983 39.000 -0.200 0.000 1.066 113 F HN 0.444 nan 8.300 nan 0.000 0.564 114 A N 0.727 123.316 122.820 -0.386 0.000 2.586 114 A HA 0.843 5.168 4.320 0.007 0.000 0.291 114 A C -1.510 175.955 177.584 -0.199 0.000 1.062 114 A CA -0.444 51.466 52.037 -0.212 0.000 0.666 114 A CB 0.454 19.300 19.000 -0.256 0.000 1.281 114 A HN 0.778 nan 8.150 nan 0.000 0.421 115 A N 0.263 123.057 122.820 -0.044 0.000 2.311 115 A HA 0.927 5.251 4.320 0.007 0.000 0.334 115 A C -0.337 177.288 177.584 0.068 0.000 1.139 115 A CA 0.190 52.219 52.037 -0.013 0.000 0.830 115 A CB 0.811 19.808 19.000 -0.004 0.000 1.234 115 A HN 1.450 nan 8.150 nan 0.000 0.483 116 E N -0.471 119.777 120.200 0.080 0.000 2.407 116 E HA 0.717 5.071 4.350 0.007 0.000 0.279 116 E C -1.015 175.670 176.600 0.142 0.000 1.012 116 E CA -0.676 55.779 56.400 0.091 0.000 0.800 116 E CB 1.768 31.614 29.700 0.245 0.000 1.276 116 E HN 0.641 nan 8.360 nan 0.000 0.452 117 T N -0.444 114.167 114.554 0.095 0.000 2.658 117 T HA 0.418 4.772 4.350 0.007 0.000 0.305 117 T C -1.482 173.258 174.700 0.066 0.000 1.551 117 T CA -0.088 62.104 62.100 0.153 0.000 0.985 117 T CB 1.254 70.176 68.868 0.089 0.000 1.731 117 T HN 0.918 nan 8.240 nan 0.000 0.486 118 V N 0.431 120.361 119.914 0.026 0.000 2.716 118 V HA 1.041 5.165 4.120 0.007 0.000 0.304 118 V C 0.080 176.174 176.094 -0.001 0.000 1.053 118 V CA -0.181 62.097 62.300 -0.036 0.000 0.984 118 V CB 0.623 32.353 31.823 -0.155 0.000 1.021 118 V HN 1.335 nan 8.190 nan 0.000 0.467 119 A N 3.252 126.060 122.820 -0.021 0.000 2.583 119 A HA 0.806 5.131 4.320 0.007 0.000 0.289 119 A C -0.720 176.732 177.584 -0.220 0.000 1.151 119 A CA -0.986 50.984 52.037 -0.112 0.000 0.695 119 A CB 1.303 20.200 19.000 -0.172 0.000 1.290 119 A HN 0.908 nan 8.150 nan 0.000 0.419 120 I N 1.284 121.728 120.570 -0.210 0.000 2.436 120 I HA 0.173 4.348 4.170 0.007 0.000 0.289 120 I C -0.701 175.321 176.117 -0.158 0.000 1.083 120 I CA 0.379 61.555 61.300 -0.206 0.000 1.372 120 I CB 0.293 38.212 38.000 -0.135 0.000 1.408 120 I HN 0.341 nan 8.210 nan 0.000 0.516 121 I N 8.360 128.777 120.570 -0.256 0.000 2.312 121 I HA 0.225 4.399 4.170 0.007 0.000 0.290 121 I C -0.462 175.535 176.117 -0.199 0.000 1.008 121 I CA -0.600 60.543 61.300 -0.262 0.000 1.226 121 I CB 0.430 38.164 38.000 -0.444 0.000 1.371 121 I HN 0.454 nan 8.210 nan 0.000 0.468 122 Y N 4.503 124.787 120.300 -0.026 0.000 2.485 122 Y HA 0.548 5.104 4.550 0.009 0.000 0.345 122 Y C -0.478 175.585 175.900 0.273 0.000 0.998 122 Y CA -1.395 56.757 58.100 0.087 0.000 1.059 122 Y CB 0.922 39.388 38.460 0.010 0.000 1.234 122 Y HN 0.442 nan 8.280 nan 0.000 0.461 123 N N 2.920 121.839 118.700 0.365 0.000 2.406 123 N HA 0.125 4.870 4.740 0.007 0.000 0.251 123 N C 0.053 175.634 175.510 0.120 0.000 1.069 123 N CA -0.161 52.983 53.050 0.156 0.000 0.947 123 N CB 1.124 39.612 38.487 0.001 0.000 1.111 123 N HN 0.894 nan 8.380 nan 0.000 0.497 124 K N 2.156 122.569 120.400 0.022 0.000 2.362 124 K HA -0.046 4.278 4.320 0.007 0.000 0.200 124 K C 0.620 177.266 176.600 0.077 0.000 1.046 124 K CA 0.915 57.253 56.287 0.085 0.000 0.952 124 K CB 0.361 32.858 32.500 -0.006 0.000 0.753 124 K HN 0.647 nan 8.250 nan 0.000 0.466 125 E N -0.130 120.091 120.200 0.036 0.000 2.435 125 E HA -0.016 4.339 4.350 0.007 0.000 0.195 125 E C 1.400 178.032 176.600 0.053 0.000 1.029 125 E CA 0.592 57.011 56.400 0.031 0.000 0.865 125 E CB 0.202 29.903 29.700 0.002 0.000 0.833 125 E HN 0.340 nan 8.360 nan 0.000 0.510 126 M N -0.243 119.385 119.600 0.048 0.000 2.449 126 M HA 0.120 4.604 4.480 0.007 0.000 0.262 126 M C 0.015 176.385 176.300 0.117 0.000 1.152 126 M CA 0.261 55.590 55.300 0.049 0.000 1.104 126 M CB 1.605 34.071 32.600 -0.223 0.000 1.416 126 M HN -0.228 nan 8.290 nan 0.000 0.519 127 V N 1.048 121.044 119.914 0.136 0.000 2.409 127 V HA 0.199 4.324 4.120 0.007 0.000 0.290 127 V C 0.681 176.859 176.094 0.141 0.000 1.017 127 V CA -0.348 62.032 62.300 0.133 0.000 0.841 127 V CB 1.510 33.397 31.823 0.107 0.000 1.003 127 V HN 0.374 nan 8.190 nan 0.000 0.426 128 S N 2.498 118.246 115.700 0.079 0.000 2.458 128 S HA 0.230 4.704 4.470 0.007 0.000 0.223 128 S C 0.471 175.081 174.600 0.018 0.000 1.019 128 S CA 0.117 58.360 58.200 0.071 0.000 0.937 128 S CB 0.292 63.521 63.200 0.047 0.000 0.788 128 S HN 0.635 nan 8.310 nan 0.000 0.511 129 E N 2.864 123.033 120.200 -0.050 0.000 2.220 129 E HA 0.435 4.789 4.350 0.007 0.000 0.256 129 E C -2.859 173.600 176.600 -0.235 0.000 0.881 129 E CA -2.233 54.099 56.400 -0.113 0.000 0.766 129 E CB 1.950 31.609 29.700 -0.069 0.000 1.187 129 E HN 0.327 nan 8.360 nan 0.000 0.419 130 P HA 0.188 nan 4.420 nan 0.000 0.272 130 P C -2.465 174.663 177.300 -0.286 0.000 1.230 130 P CA -1.240 61.525 63.100 -0.559 0.000 0.788 130 P CB -0.135 31.057 31.700 -0.847 0.000 0.949 131 P HA 0.163 nan 4.420 nan 0.000 0.280 131 P C 0.132 177.352 177.300 -0.134 0.000 1.244 131 P CA -0.212 62.788 63.100 -0.166 0.000 0.784 131 P CB 0.866 32.464 31.700 -0.170 0.000 0.913 132 K N 0.756 121.090 120.400 -0.109 0.000 2.355 132 K HA 0.186 4.510 4.320 0.007 0.000 0.198 132 K C 0.382 176.900 176.600 -0.137 0.000 1.039 132 K CA -0.073 56.158 56.287 -0.092 0.000 1.075 132 K CB 0.165 32.636 32.500 -0.048 0.000 0.870 132 K HN 0.489 nan 8.250 nan 0.000 0.540 133 T N -3.443 111.037 114.554 -0.124 0.000 2.883 133 T HA 0.287 4.642 4.350 0.007 0.000 0.296 133 T C 0.102 174.772 174.700 -0.050 0.000 1.117 133 T CA -0.970 61.062 62.100 -0.113 0.000 1.006 133 T CB 0.918 69.748 68.868 -0.064 0.000 1.191 133 T HN 0.046 nan 8.240 nan 0.000 0.508 134 F N 1.374 121.260 119.950 -0.107 0.000 2.216 134 F HA 0.004 4.534 4.527 0.006 0.000 0.300 134 F C 1.464 177.271 175.800 0.012 0.000 1.085 134 F CA 1.712 59.704 58.000 -0.013 0.000 1.326 134 F CB -0.454 38.588 39.000 0.071 0.000 1.027 134 F HN 0.673 nan 8.300 nan 0.000 0.497 135 D N 0.243 120.657 120.400 0.023 0.000 2.117 135 D HA -0.192 4.453 4.640 0.007 0.000 0.197 135 D C 2.019 178.214 176.300 -0.174 0.000 0.987 135 D CA 1.817 55.781 54.000 -0.061 0.000 0.829 135 D CB -0.403 40.408 40.800 0.020 0.000 0.961 135 D HN 0.465 nan 8.370 nan 0.000 0.460 136 E N -0.107 120.003 120.200 -0.149 0.000 2.150 136 E HA -0.113 4.242 4.350 0.007 0.000 0.193 136 E C 2.000 178.466 176.600 -0.223 0.000 0.985 136 E CA 0.376 56.684 56.400 -0.155 0.000 0.814 136 E CB -0.121 29.508 29.700 -0.119 0.000 0.752 136 E HN 0.280 nan 8.360 nan 0.000 0.466 137 M N 1.376 120.795 119.600 -0.301 0.000 2.086 137 M HA -0.222 4.262 4.480 0.007 0.000 0.261 137 M C 2.396 178.410 176.300 -0.476 0.000 1.067 137 M CA 1.575 56.661 55.300 -0.356 0.000 1.116 137 M CB 0.009 32.384 32.600 -0.375 0.000 1.348 137 M HN -0.117 nan 8.290 nan 0.000 0.407 138 K N 0.101 120.072 120.400 -0.715 0.000 2.097 138 K HA -0.161 4.163 4.320 0.007 0.000 0.206 138 K C 1.704 178.047 176.600 -0.428 0.000 1.049 138 K CA 1.543 57.445 56.287 -0.642 0.000 0.933 138 K CB -0.213 31.948 32.500 -0.564 0.000 0.717 138 K HN 0.427 nan 8.250 nan 0.000 0.442 139 A N 1.346 123.998 122.820 -0.281 0.000 1.930 139 A HA -0.085 4.239 4.320 0.007 0.000 0.217 139 A C 2.057 179.547 177.584 -0.158 0.000 1.175 139 A CA 1.245 53.172 52.037 -0.183 0.000 0.627 139 A CB -0.457 18.471 19.000 -0.120 0.000 0.815 139 A HN 0.360 nan 8.150 nan 0.000 0.443 140 I N -0.743 119.740 120.570 -0.145 0.000 2.286 140 I HA -0.303 3.872 4.170 0.007 0.000 0.248 140 I C 2.716 178.827 176.117 -0.011 0.000 1.115 140 I CA 1.357 62.643 61.300 -0.024 0.000 1.392 140 I CB -0.292 37.696 38.000 -0.019 0.000 1.065 140 I HN 0.353 nan 8.210 nan 0.000 0.418 141 M N -0.153 119.311 119.600 -0.226 0.000 2.086 141 M HA -0.206 4.279 4.480 0.007 0.000 0.261 141 M C 2.276 178.402 176.300 -0.291 0.000 1.067 141 M CA 1.724 56.824 55.300 -0.333 0.000 1.116 141 M CB -0.501 31.626 32.600 -0.789 0.000 1.348 141 M HN 0.182 nan 8.290 nan 0.000 0.407 142 E N 0.495 120.449 120.200 -0.410 0.000 2.085 142 E HA -0.259 4.095 4.350 0.007 0.000 0.194 142 E C 1.922 178.521 176.600 -0.001 0.000 0.994 142 E CA 1.422 57.759 56.400 -0.106 0.000 0.801 142 E CB -0.303 29.347 29.700 -0.083 0.000 0.743 142 E HN 0.450 nan 8.360 nan 0.000 0.453 143 K N 0.124 120.483 120.400 -0.069 0.000 2.097 143 K HA -0.173 4.151 4.320 0.007 0.000 0.206 143 K C 1.572 177.998 176.600 -0.290 0.000 1.049 143 K CA 1.320 57.497 56.287 -0.184 0.000 0.933 143 K CB -0.120 32.225 32.500 -0.258 0.000 0.717 143 K HN 0.079 nan 8.250 nan 0.000 0.442 144 Y N -1.223 119.094 120.300 0.027 0.000 2.478 144 Y HA 0.101 4.655 4.550 0.007 0.000 0.261 144 Y C -0.096 175.847 175.900 0.071 0.000 1.127 144 Y CA -0.472 57.651 58.100 0.039 0.000 1.288 144 Y CB 0.132 38.620 38.460 0.047 0.000 1.084 144 Y HN 0.005 nan 8.280 nan 0.000 0.530 145 Y N 2.203 122.570 120.300 0.112 0.000 2.605 145 Y HA 0.221 4.775 4.550 0.008 0.000 0.336 145 Y C -0.330 175.564 175.900 -0.010 0.000 1.111 145 Y CA -0.271 57.889 58.100 0.100 0.000 1.422 145 Y CB 0.191 38.798 38.460 0.246 0.000 1.193 145 Y HN 0.064 nan 8.280 nan 0.000 0.526 146 D N 8.489 128.536 120.400 -0.589 0.000 3.250 146 D HA 0.195 4.840 4.640 0.007 0.000 0.252 146 D C -2.332 173.584 176.300 -0.639 0.000 1.342 146 D CA -1.399 52.294 54.000 -0.511 0.000 0.807 146 D CB 0.834 41.480 40.800 -0.257 0.000 1.449 146 D HN 0.252 nan 8.370 nan 0.000 0.610 147 P HA -0.114 nan 4.420 nan 0.000 0.219 147 P C 1.358 178.470 177.300 -0.315 0.000 1.146 147 P CA 1.001 63.731 63.100 -0.617 0.000 0.808 147 P CB 0.214 31.713 31.700 -0.335 0.000 0.779 148 A N -0.053 122.617 122.820 -0.250 0.000 2.024 148 A HA -0.169 4.156 4.320 0.007 0.000 0.220 148 A C 1.857 179.362 177.584 -0.131 0.000 1.164 148 A CA 1.577 53.528 52.037 -0.142 0.000 0.643 148 A CB -0.992 17.940 19.000 -0.113 0.000 0.806 148 A HN 0.168 nan 8.150 nan 0.000 0.451 149 N N 0.008 118.598 118.700 -0.183 0.000 2.275 149 N HA 0.107 4.852 4.740 0.007 0.000 0.236 149 N C -0.730 174.681 175.510 -0.166 0.000 1.154 149 N CA 0.236 53.202 53.050 -0.140 0.000 0.866 149 N CB 0.248 38.662 38.487 -0.121 0.000 1.093 149 N HN 0.492 nan 8.380 nan 0.000 0.515 150 E N 0.021 120.081 120.200 -0.233 0.000 2.476 150 E HA -0.190 4.164 4.350 0.007 0.000 0.251 150 E C -0.672 175.685 176.600 -0.404 0.000 1.130 150 E CA 0.790 57.057 56.400 -0.223 0.000 0.736 150 E CB -0.901 28.806 29.700 0.011 0.000 1.298 150 E HN 0.189 nan 8.360 nan 0.000 0.400 151 K N 0.382 120.378 120.400 -0.673 0.000 2.221 151 K HA 0.589 4.913 4.320 0.007 0.000 0.258 151 K C -0.376 175.723 176.600 -0.836 0.000 0.944 151 K CA -0.474 55.517 56.287 -0.493 0.000 0.823 151 K CB 0.916 33.301 32.500 -0.192 0.000 1.113 151 K HN 0.024 nan 8.250 nan 0.000 0.431 152 Y N -1.582 118.781 120.300 0.105 0.000 2.602 152 Y HA 0.379 4.934 4.550 0.007 0.000 0.342 152 Y C 1.552 177.632 175.900 0.299 0.000 1.029 152 Y CA -0.947 57.291 58.100 0.231 0.000 1.080 152 Y CB 1.745 40.318 38.460 0.188 0.000 1.284 152 Y HN 0.673 nan 8.280 nan 0.000 0.485 153 G N 0.246 109.375 108.800 0.549 0.000 2.494 153 G HA2 0.140 4.104 3.960 0.007 0.000 0.216 153 G HA3 0.140 4.104 3.960 0.007 0.000 0.216 153 G C -0.113 174.918 174.900 0.219 0.000 1.140 153 G CA 0.565 45.859 45.100 0.323 0.000 0.801 153 G HN 0.505 nan 8.290 nan 0.000 0.536 154 I N -1.023 119.711 120.570 0.274 0.000 2.918 154 I HA 0.619 4.794 4.170 0.007 0.000 0.301 154 I C -1.603 174.661 176.117 0.244 0.000 1.312 154 I CA -1.294 60.141 61.300 0.225 0.000 1.007 154 I CB 2.203 40.350 38.000 0.245 0.000 1.281 154 I HN 0.022 nan 8.210 nan 0.000 0.440 155 A N 5.598 128.532 122.820 0.189 0.000 2.304 155 A HA 0.718 5.043 4.320 0.007 0.000 0.323 155 A C -1.768 175.954 177.584 0.231 0.000 1.195 155 A CA -0.290 51.850 52.037 0.172 0.000 0.826 155 A CB 0.904 19.980 19.000 0.127 0.000 1.184 155 A HN 0.681 nan 8.150 nan 0.000 0.496 156 W N 4.836 126.189 121.300 0.088 0.000 2.916 156 W HA 0.387 5.051 4.660 0.007 0.000 0.317 156 W C -3.334 173.263 176.519 0.130 0.000 1.047 156 W CA -2.586 54.865 57.345 0.176 0.000 1.234 156 W CB 1.344 30.992 29.460 0.314 0.000 1.143 156 W HN 0.434 nan 8.180 nan 0.000 0.372 157 P HA 0.089 nan 4.420 nan 0.000 0.265 157 P C -0.086 177.314 177.300 0.166 0.000 1.193 157 P CA 0.810 63.907 63.100 -0.005 0.000 0.765 157 P CB 0.720 32.091 31.700 -0.549 0.000 0.823 158 I N 3.977 124.647 120.570 0.167 0.000 2.362 158 I HA 0.419 4.594 4.170 0.007 0.000 0.289 158 I C 0.309 176.539 176.117 0.189 0.000 0.994 158 I CA -0.349 61.060 61.300 0.183 0.000 1.158 158 I CB 1.302 39.429 38.000 0.211 0.000 1.315 158 I HN 0.498 nan 8.210 nan 0.000 0.451 159 N N 4.584 123.443 118.700 0.266 0.000 3.261 159 N HA 0.358 5.103 4.740 0.007 0.000 0.248 159 N C 0.126 175.851 175.510 0.359 0.000 1.498 159 N CA -0.303 52.912 53.050 0.275 0.000 0.884 159 N CB 0.757 39.401 38.487 0.262 0.000 1.428 159 N HN 0.367 nan 8.380 nan 0.000 0.517 160 A N -0.036 123.005 122.820 0.368 0.000 1.869 160 A HA -0.209 4.115 4.320 0.007 0.000 0.218 160 A C 1.890 179.916 177.584 0.736 0.000 1.203 160 A CA 2.177 54.538 52.037 0.540 0.000 0.638 160 A CB -1.550 17.807 19.000 0.596 0.000 0.831 160 A HN 0.713 nan 8.150 nan 0.000 0.450 161 Y N -1.219 119.324 120.300 0.404 0.000 2.200 161 Y HA -0.166 4.389 4.550 0.008 0.000 0.290 161 Y C 1.991 178.083 175.900 0.321 0.000 1.137 161 Y CA 1.861 60.159 58.100 0.330 0.000 1.163 161 Y CB -0.389 38.068 38.460 -0.006 0.000 0.988 161 Y HN 0.258 nan 8.280 nan 0.000 0.518 162 F N 0.476 120.708 119.950 0.471 0.000 2.234 162 F HA -0.158 4.373 4.527 0.008 0.000 0.299 162 F C 2.023 178.064 175.800 0.403 0.000 1.087 162 F CA 1.759 60.044 58.000 0.475 0.000 1.340 162 F CB -0.291 39.035 39.000 0.542 0.000 1.031 162 F HN 0.184 nan 8.300 nan 0.000 0.500 163 I N -2.402 118.328 120.570 0.267 0.000 3.904 163 I HA 0.148 4.323 4.170 0.007 0.000 0.333 163 I C 1.842 177.908 176.117 -0.083 0.000 1.361 163 I CA 0.529 61.749 61.300 -0.132 0.000 1.116 163 I CB -0.529 36.964 38.000 -0.846 0.000 1.028 163 I HN 0.011 nan 8.210 nan 0.000 0.398 164 S N 1.985 117.710 115.700 0.041 0.000 2.400 164 S HA -0.139 4.335 4.470 0.007 0.000 0.232 164 S C 2.204 176.670 174.600 -0.223 0.000 1.025 164 S CA 0.971 59.074 58.200 -0.161 0.000 0.993 164 S CB -0.492 62.632 63.200 -0.127 0.000 0.808 164 S HN 0.601 nan 8.310 nan 0.000 0.478 165 A N 2.451 125.205 122.820 -0.109 0.000 1.892 165 A HA -0.036 4.288 4.320 0.007 0.000 0.218 165 A C 2.257 179.775 177.584 -0.110 0.000 1.188 165 A CA 1.844 53.820 52.037 -0.102 0.000 0.631 165 A CB -0.702 18.326 19.000 0.047 0.000 0.822 165 A HN 0.562 nan 8.150 nan 0.000 0.447 166 I N -0.554 119.994 120.570 -0.037 0.000 2.400 166 I HA -0.086 4.088 4.170 0.007 0.000 0.248 166 I C 2.924 178.971 176.117 -0.117 0.000 1.109 166 I CA 1.193 62.458 61.300 -0.059 0.000 1.425 166 I CB -1.771 36.304 38.000 0.126 0.000 1.094 166 I HN 0.337 nan 8.210 nan 0.000 0.425 167 A N 0.509 123.206 122.820 -0.204 0.000 1.986 167 A HA -0.214 4.111 4.320 0.007 0.000 0.220 167 A C 1.989 179.562 177.584 -0.017 0.000 1.171 167 A CA 1.509 53.418 52.037 -0.214 0.000 0.640 167 A CB -0.599 18.151 19.000 -0.416 0.000 0.811 167 A HN 0.605 nan 8.150 nan 0.000 0.451 168 Q N -1.314 118.425 119.800 -0.102 0.000 2.204 168 Q HA 0.418 4.762 4.340 0.007 0.000 0.209 168 Q C 1.582 177.528 176.000 -0.089 0.000 0.861 168 Q CA 0.277 56.058 55.803 -0.037 0.000 0.971 168 Q CB 0.294 28.973 28.738 -0.099 0.000 1.095 168 Q HN 0.624 nan 8.270 nan 0.000 0.486 169 A N 0.109 122.778 122.820 -0.253 0.000 2.066 169 A HA -0.026 4.298 4.320 0.007 0.000 0.218 169 A C 0.818 178.122 177.584 -0.466 0.000 1.157 169 A CA 0.771 52.513 52.037 -0.492 0.000 0.670 169 A CB -0.066 18.352 19.000 -0.971 0.000 0.804 169 A HN 0.295 nan 8.150 nan 0.000 0.453 170 F N -0.671 119.305 119.950 0.044 0.000 2.837 170 F HA 0.445 4.976 4.527 0.006 0.000 0.298 170 F C 1.562 177.461 175.800 0.164 0.000 1.161 170 F CA 0.164 58.226 58.000 0.104 0.000 1.353 170 F CB 0.241 39.212 39.000 -0.049 0.000 0.951 170 F HN 0.271 nan 8.300 nan 0.000 0.508 171 G N -0.118 108.849 108.800 0.278 0.000 2.176 171 G HA2 -0.205 3.759 3.960 0.007 0.000 0.253 171 G HA3 -0.205 3.759 3.960 0.007 0.000 0.253 171 G C 0.762 175.840 174.900 0.298 0.000 0.979 171 G CA -0.246 45.020 45.100 0.277 0.000 0.641 171 G HN 0.786 nan 8.290 nan 0.000 0.530 172 G N -0.426 108.526 108.800 0.253 0.000 2.599 172 G HA2 0.727 4.691 3.960 0.007 0.000 0.264 172 G HA3 0.727 4.691 3.960 0.007 0.000 0.264 172 G C -0.382 174.678 174.900 0.266 0.000 1.200 172 G CA -0.018 45.186 45.100 0.173 0.000 0.896 172 G HN 1.504 nan 8.290 nan 0.000 0.536 173 Y N -2.527 117.905 120.300 0.220 0.000 2.519 173 Y HA 0.474 5.028 4.550 0.007 0.000 0.336 173 Y C -0.044 176.098 175.900 0.403 0.000 1.089 173 Y CA -1.574 56.655 58.100 0.215 0.000 1.025 173 Y CB 0.713 39.237 38.460 0.106 0.000 1.318 173 Y HN 0.350 nan 8.280 nan 0.000 0.452 174 Y N 1.635 122.200 120.300 0.442 0.000 2.242 174 Y HA 0.043 4.598 4.550 0.008 0.000 0.291 174 Y C 0.207 176.400 175.900 0.488 0.000 1.137 174 Y CA 0.704 59.049 58.100 0.408 0.000 1.181 174 Y CB -0.009 38.704 38.460 0.420 0.000 0.989 174 Y HN 0.630 nan 8.280 nan 0.000 0.527 175 F N 0.276 120.564 119.950 0.562 0.000 2.605 175 F HA 0.279 4.810 4.527 0.007 0.000 0.320 175 F C -1.148 174.778 175.800 0.211 0.000 1.159 175 F CA -1.682 56.539 58.000 0.369 0.000 0.999 175 F CB 1.048 40.150 39.000 0.169 0.000 1.258 175 F HN -0.276 nan 8.300 nan 0.000 0.464 176 D N 4.917 125.036 120.400 -0.468 0.000 2.316 176 D HA 0.109 4.754 4.640 0.007 0.000 0.245 176 D C 0.377 176.205 176.300 -0.787 0.000 1.171 176 D CA 0.015 53.574 54.000 -0.736 0.000 0.856 176 D CB 1.082 41.365 40.800 -0.862 0.000 1.090 176 D HN 0.704 nan 8.370 nan 0.000 0.476 177 D N 2.915 123.058 120.400 -0.428 0.000 2.328 177 D HA -0.054 4.590 4.640 0.007 0.000 0.226 177 D C 0.677 176.874 176.300 -0.171 0.000 1.066 177 D CA 0.185 54.042 54.000 -0.238 0.000 0.861 177 D CB 0.291 41.153 40.800 0.104 0.000 0.912 177 D HN 0.359 nan 8.370 nan 0.000 0.521 178 K N 0.098 120.359 120.400 -0.232 0.000 2.099 178 K HA -0.012 4.313 4.320 0.007 0.000 0.203 178 K C 2.204 178.713 176.600 -0.151 0.000 1.047 178 K CA 1.449 57.640 56.287 -0.159 0.000 0.963 178 K CB -0.190 32.215 32.500 -0.159 0.000 0.759 178 K HN 0.191 nan 8.250 nan 0.000 0.451 179 T N -1.242 113.181 114.554 -0.218 0.000 3.057 179 T HA 0.067 4.421 4.350 0.007 0.000 0.254 179 T C 0.143 174.728 174.700 -0.192 0.000 1.094 179 T CA -0.116 61.883 62.100 -0.169 0.000 1.088 179 T CB -0.197 68.579 68.868 -0.153 0.000 0.934 179 T HN 0.216 nan 8.240 nan 0.000 0.497 180 E N 1.515 121.489 120.200 -0.377 0.000 2.271 180 E HA -0.139 4.215 4.350 0.007 0.000 0.223 180 E C -0.885 175.550 176.600 -0.274 0.000 1.223 180 E CA 0.228 56.348 56.400 -0.467 0.000 0.704 180 E CB -1.053 28.662 29.700 0.024 0.000 1.194 180 E HN 0.662 nan 8.360 nan 0.000 0.375 181 Q N -0.104 119.470 119.800 -0.378 0.000 2.347 181 Q HA 0.402 4.747 4.340 0.007 0.000 0.271 181 Q C -2.368 173.712 176.000 0.133 0.000 1.064 181 Q CA -1.968 53.824 55.803 -0.018 0.000 0.800 181 Q CB 2.424 31.177 28.738 0.026 0.000 1.304 181 Q HN 0.008 nan 8.270 nan 0.000 0.438 182 P HA 0.066 nan 4.420 nan 0.000 0.272 182 P C 0.058 177.527 177.300 0.282 0.000 1.230 182 P CA 0.027 63.337 63.100 0.351 0.000 0.788 182 P CB 0.702 32.548 31.700 0.243 0.000 0.949 183 G N 0.409 109.323 108.800 0.190 0.000 3.863 183 G HA2 0.157 4.121 3.960 0.007 0.000 0.290 183 G HA3 0.157 4.121 3.960 0.007 0.000 0.290 183 G C 0.921 175.746 174.900 -0.125 0.000 1.018 183 G CA -0.098 44.868 45.100 -0.222 0.000 0.824 183 G HN 0.236 nan 8.290 nan 0.000 0.507 184 L N 1.284 122.523 121.223 0.026 0.000 2.191 184 L HA 0.022 4.367 4.340 0.007 0.000 0.212 184 L C 1.856 178.715 176.870 -0.017 0.000 1.103 184 L CA 1.644 56.497 54.840 0.023 0.000 0.769 184 L CB 0.064 42.117 42.059 -0.011 0.000 0.908 184 L HN 0.342 nan 8.230 nan 0.000 0.438 185 D N -2.058 118.331 120.400 -0.018 0.000 2.388 185 D HA 0.001 4.646 4.640 0.007 0.000 0.221 185 D C 0.122 176.412 176.300 -0.015 0.000 1.133 185 D CA -0.115 53.875 54.000 -0.016 0.000 0.831 185 D CB -0.195 40.601 40.800 -0.008 0.000 0.962 185 D HN 0.040 nan 8.370 nan 0.000 0.502 186 K N 1.573 121.947 120.400 -0.044 0.000 2.270 186 K HA 0.146 4.471 4.320 0.007 0.000 0.276 186 K C -1.653 174.950 176.600 0.005 0.000 1.023 186 K CA -1.562 54.703 56.287 -0.036 0.000 0.955 186 K CB 1.138 33.565 32.500 -0.121 0.000 0.975 186 K HN -0.105 nan 8.250 nan 0.000 0.471 187 P HA -0.178 nan 4.420 nan 0.000 0.216 187 P C 0.480 177.808 177.300 0.046 0.000 1.150 187 P CA 1.491 64.607 63.100 0.027 0.000 0.843 187 P CB 0.309 32.021 31.700 0.019 0.000 0.787 188 E N -0.811 119.427 120.200 0.063 0.000 2.150 188 E HA -0.090 4.265 4.350 0.007 0.000 0.193 188 E C 1.966 178.669 176.600 0.171 0.000 0.985 188 E CA 1.432 57.900 56.400 0.114 0.000 0.814 188 E CB -1.393 28.401 29.700 0.155 0.000 0.752 188 E HN 0.259 nan 8.360 nan 0.000 0.466 189 T N 0.895 115.530 114.554 0.135 0.000 2.812 189 T HA -0.025 4.330 4.350 0.007 0.000 0.264 189 T C 1.944 176.858 174.700 0.356 0.000 1.042 189 T CA 0.799 63.042 62.100 0.238 0.000 1.140 189 T CB -0.212 68.757 68.868 0.169 0.000 0.870 189 T HN 0.086 nan 8.240 nan 0.000 0.445 190 I N 1.222 121.917 120.570 0.207 0.000 2.286 190 I HA -0.178 3.996 4.170 0.007 0.000 0.248 190 I C 2.765 179.014 176.117 0.220 0.000 1.115 190 I CA 1.391 62.804 61.300 0.190 0.000 1.392 190 I CB -0.372 37.673 38.000 0.076 0.000 1.065 190 I HN 0.349 nan 8.210 nan 0.000 0.418 191 E N 1.257 121.544 120.200 0.147 0.000 2.077 191 E HA -0.190 4.165 4.350 0.007 0.000 0.193 191 E C 2.291 179.021 176.600 0.217 0.000 0.989 191 E CA 1.384 57.819 56.400 0.058 0.000 0.800 191 E CB -0.208 29.396 29.700 -0.160 0.000 0.746 191 E HN 0.491 nan 8.360 nan 0.000 0.452 192 G N 0.053 109.086 108.800 0.387 0.000 2.421 192 G HA2 -0.246 3.718 3.960 0.007 0.000 0.216 192 G HA3 -0.246 3.718 3.960 0.007 0.000 0.216 192 G C 1.275 176.394 174.900 0.365 0.000 1.171 192 G CA 0.637 46.008 45.100 0.452 0.000 0.775 192 G HN 0.260 nan 8.290 nan 0.000 0.543 193 F N 1.188 121.309 119.950 0.285 0.000 2.134 193 F HA 0.028 4.560 4.527 0.008 0.000 0.299 193 F C 2.796 178.816 175.800 0.367 0.000 1.097 193 F CA 1.560 59.750 58.000 0.317 0.000 1.264 193 F CB -0.002 39.155 39.000 0.262 0.000 1.001 193 F HN 0.026 nan 8.300 nan 0.000 0.479 194 K N -0.716 119.955 120.400 0.451 0.000 2.103 194 K HA -0.222 4.102 4.320 0.007 0.000 0.207 194 K C 2.028 178.792 176.600 0.274 0.000 1.048 194 K CA 1.620 58.096 56.287 0.314 0.000 0.930 194 K CB -0.580 32.028 32.500 0.180 0.000 0.716 194 K HN 0.196 nan 8.250 nan 0.000 0.444 195 F N 0.911 120.956 119.950 0.157 0.000 2.134 195 F HA -0.231 4.300 4.527 0.008 0.000 0.299 195 F C 2.051 177.873 175.800 0.036 0.000 1.097 195 F CA 1.282 59.332 58.000 0.083 0.000 1.264 195 F CB -0.312 38.789 39.000 0.168 0.000 1.001 195 F HN -0.057 nan 8.300 nan 0.000 0.479 196 F N -0.218 119.806 119.950 0.122 0.000 2.069 196 F HA -0.248 4.283 4.527 0.007 0.000 0.298 196 F C 1.835 177.473 175.800 -0.270 0.000 1.113 196 F CA 1.889 59.773 58.000 -0.194 0.000 1.214 196 F CB -0.739 37.961 39.000 -0.499 0.000 0.978 196 F HN -0.068 nan 8.300 nan 0.000 0.474 197 F N -0.550 119.484 119.950 0.141 0.000 2.615 197 F HA -0.013 4.518 4.527 0.008 0.000 0.297 197 F C 2.329 178.118 175.800 -0.018 0.000 1.124 197 F CA 1.163 59.184 58.000 0.035 0.000 1.451 197 F CB -0.874 38.127 39.000 0.002 0.000 1.103 197 F HN -0.129 nan 8.300 nan 0.000 0.569 198 T N -1.291 113.289 114.554 0.045 0.000 2.976 198 T HA -0.022 4.332 4.350 0.007 0.000 0.257 198 T C 1.726 176.323 174.700 -0.171 0.000 1.051 198 T CA 0.980 63.047 62.100 -0.054 0.000 1.141 198 T CB 0.105 68.922 68.868 -0.085 0.000 0.881 198 T HN 0.081 nan 8.240 nan 0.000 0.461 199 E N 0.047 120.050 120.200 -0.329 0.000 2.389 199 E HA 0.298 4.652 4.350 0.007 0.000 0.199 199 E C 1.678 178.294 176.600 0.027 0.000 0.978 199 E CA 0.367 56.599 56.400 -0.279 0.000 0.912 199 E CB 0.581 29.718 29.700 -0.939 0.000 0.907 199 E HN 0.464 nan 8.360 nan 0.000 0.494 200 I N -0.588 119.874 120.570 -0.181 0.000 3.673 200 I HA 0.012 4.186 4.170 0.007 0.000 0.281 200 I C 2.241 178.202 176.117 -0.260 0.000 1.182 200 I CA -0.169 61.046 61.300 -0.142 0.000 1.391 200 I CB 0.124 37.861 38.000 -0.438 0.000 1.383 200 I HN 0.099 nan 8.210 nan 0.000 0.456 201 W N 4.535 125.412 121.300 -0.705 0.000 2.305 201 W HA -0.170 4.494 4.660 0.007 0.000 0.308 201 W C -1.149 175.247 176.519 -0.204 0.000 1.226 201 W CA 1.974 59.093 57.345 -0.377 0.000 1.253 201 W CB -1.461 27.902 29.460 -0.161 0.000 1.146 201 W HN 0.041 nan 8.180 nan 0.000 0.507 202 P HA -0.162 nan 4.420 nan 0.000 0.226 202 P C 0.339 177.113 177.300 -0.876 0.000 1.146 202 P CA 1.620 64.391 63.100 -0.548 0.000 0.773 202 P CB -0.564 30.782 31.700 -0.589 0.000 0.772 203 Y N -2.518 117.523 120.300 -0.432 0.000 2.458 203 Y HA 0.289 4.844 4.550 0.008 0.000 0.256 203 Y C 1.246 177.137 175.900 -0.014 0.000 1.159 203 Y CA -0.104 57.718 58.100 -0.462 0.000 1.261 203 Y CB -0.435 37.891 38.460 -0.225 0.000 1.119 203 Y HN -0.070 nan 8.280 nan 0.000 0.524 204 M N -0.087 119.474 119.600 -0.065 0.000 2.444 204 M HA 0.538 5.022 4.480 0.007 0.000 0.319 204 M C 0.355 176.506 176.300 -0.248 0.000 1.183 204 M CA -0.923 54.319 55.300 -0.097 0.000 1.032 204 M CB 1.101 33.536 32.600 -0.275 0.000 1.569 204 M HN 0.073 nan 8.290 nan 0.000 0.468 205 A N 3.113 125.554 122.820 -0.630 0.000 2.524 205 A HA 0.274 4.598 4.320 0.007 0.000 0.250 205 A C -2.157 175.132 177.584 -0.492 0.000 1.078 205 A CA -0.970 50.565 52.037 -0.838 0.000 0.761 205 A CB -0.866 17.420 19.000 -1.190 0.000 1.012 205 A HN 0.490 nan 8.150 nan 0.000 0.500 206 P HA 0.150 nan 4.420 nan 0.000 0.237 206 P C -0.391 176.960 177.300 0.084 0.000 1.788 206 P CA 0.379 63.242 63.100 -0.396 0.000 1.061 206 P CB -0.023 31.623 31.700 -0.090 0.000 1.967 207 T N -0.318 114.295 114.554 0.099 0.000 2.956 207 T HA 0.546 4.900 4.350 0.007 0.000 0.312 207 T C 0.994 175.864 174.700 0.283 0.000 1.151 207 T CA -0.378 61.851 62.100 0.215 0.000 1.024 207 T CB 1.088 70.010 68.868 0.091 0.000 1.140 207 T HN 0.061 nan 8.240 nan 0.000 0.473 208 G N 2.006 110.982 108.800 0.294 0.000 3.042 208 G HA2 0.178 4.142 3.960 0.007 0.000 0.212 208 G HA3 0.178 4.142 3.960 0.007 0.000 0.212 208 G C 0.046 175.043 174.900 0.163 0.000 1.166 208 G CA -0.244 45.015 45.100 0.264 0.000 0.767 208 G HN 0.729 nan 8.290 nan 0.000 0.546 209 D N -0.262 120.216 120.400 0.130 0.000 2.424 209 D HA 0.018 4.663 4.640 0.007 0.000 0.244 209 D C 0.717 177.075 176.300 0.096 0.000 1.134 209 D CA -0.383 53.682 54.000 0.109 0.000 0.881 209 D CB 1.211 42.065 40.800 0.091 0.000 1.191 209 D HN 0.150 nan 8.370 nan 0.000 0.445 210 Y N 3.614 123.905 120.300 -0.014 0.000 2.089 210 Y HA -0.279 4.275 4.550 0.007 0.000 0.282 210 Y C 1.676 177.584 175.900 0.012 0.000 1.139 210 Y CA 1.872 59.944 58.100 -0.047 0.000 1.123 210 Y CB -0.063 38.358 38.460 -0.065 0.000 0.980 210 Y HN 0.367 nan 8.280 nan 0.000 0.493 211 N N -1.167 117.644 118.700 0.186 0.000 2.331 211 N HA -0.116 4.629 4.740 0.007 0.000 0.180 211 N C 1.590 177.103 175.510 0.006 0.000 1.019 211 N CA 1.561 54.663 53.050 0.086 0.000 0.881 211 N CB -0.168 38.421 38.487 0.170 0.000 0.972 211 N HN 0.315 nan 8.380 nan 0.000 0.435 212 T N 0.562 115.127 114.554 0.020 0.000 2.737 212 T HA -0.107 4.248 4.350 0.007 0.000 0.265 212 T C 1.716 176.403 174.700 -0.021 0.000 1.038 212 T CA 0.940 63.045 62.100 0.007 0.000 1.144 212 T CB -0.125 68.754 68.868 0.018 0.000 0.866 212 T HN 0.188 nan 8.240 nan 0.000 0.434 213 Q N 1.030 120.805 119.800 -0.041 0.000 2.020 213 Q HA -0.151 4.193 4.340 0.007 0.000 0.202 213 Q C 2.381 178.352 176.000 -0.048 0.000 0.982 213 Q CA 1.537 57.317 55.803 -0.038 0.000 0.838 213 Q CB -0.572 28.156 28.738 -0.017 0.000 0.899 213 Q HN 0.649 nan 8.270 nan 0.000 0.423 214 Q N 0.100 119.804 119.800 -0.160 0.000 2.096 214 Q HA -0.126 4.218 4.340 0.007 0.000 0.204 214 Q C 2.024 178.035 176.000 0.018 0.000 0.982 214 Q CA 1.686 57.418 55.803 -0.118 0.000 0.850 214 Q CB 0.070 28.646 28.738 -0.270 0.000 0.901 214 Q HN 0.191 nan 8.270 nan 0.000 0.422 215 S N 0.359 116.062 115.700 0.005 0.000 2.402 215 S HA -0.073 4.402 4.470 0.007 0.000 0.229 215 S C 1.776 176.404 174.600 0.046 0.000 1.021 215 S CA 0.865 59.083 58.200 0.030 0.000 0.974 215 S CB -0.181 63.035 63.200 0.027 0.000 0.800 215 S HN 0.382 nan 8.310 nan 0.000 0.484 216 I N 0.416 121.024 120.570 0.063 0.000 2.194 216 I HA -0.241 3.933 4.170 0.007 0.000 0.246 216 I C 2.100 178.291 176.117 0.123 0.000 1.093 216 I CA 1.471 62.833 61.300 0.103 0.000 1.355 216 I CB -0.270 37.791 38.000 0.103 0.000 1.046 216 I HN 0.281 nan 8.210 nan 0.000 0.413 217 F N 1.298 121.243 119.950 -0.009 0.000 2.163 217 F HA -0.115 4.416 4.527 0.007 0.000 0.297 217 F C 2.155 177.932 175.800 -0.038 0.000 1.094 217 F CA 1.449 59.432 58.000 -0.027 0.000 1.290 217 F CB -0.246 38.722 39.000 -0.054 0.000 1.017 217 F HN -0.134 nan 8.300 nan 0.000 0.483 218 L N -0.093 121.088 121.223 -0.069 0.000 2.191 218 L HA -0.166 4.179 4.340 0.007 0.000 0.212 218 L C 1.678 178.442 176.870 -0.175 0.000 1.103 218 L CA 1.379 56.122 54.840 -0.162 0.000 0.769 218 L CB -0.657 41.385 42.059 -0.028 0.000 0.908 218 L HN 0.175 nan 8.230 nan 0.000 0.438 219 E N -0.276 119.857 120.200 -0.112 0.000 2.465 219 E HA 0.089 4.444 4.350 0.007 0.000 0.191 219 E C 1.205 177.742 176.600 -0.104 0.000 1.053 219 E CA 0.390 56.744 56.400 -0.078 0.000 0.869 219 E CB 0.328 30.017 29.700 -0.019 0.000 0.977 219 E HN 0.473 nan 8.360 nan 0.000 0.483 220 G N 2.043 110.726 108.800 -0.196 0.000 2.147 220 G HA2 -0.350 3.614 3.960 0.007 0.000 0.244 220 G HA3 -0.350 3.614 3.960 0.007 0.000 0.244 220 G C 0.702 175.544 174.900 -0.096 0.000 1.005 220 G CA 0.287 45.267 45.100 -0.200 0.000 0.713 220 G HN 0.275 nan 8.290 nan 0.000 0.515 221 R N -0.199 120.283 120.500 -0.029 0.000 2.393 221 R HA 0.598 4.943 4.340 0.007 0.000 0.244 221 R C 0.803 177.177 176.300 0.123 0.000 0.920 221 R CA 0.784 56.916 56.100 0.053 0.000 1.076 221 R CB 0.684 31.044 30.300 0.100 0.000 1.119 221 R HN 0.791 nan 8.270 nan 0.000 0.524 222 A N 0.864 123.740 122.820 0.093 0.000 2.520 222 A HA 0.429 4.753 4.320 0.007 0.000 0.298 222 A C -2.370 175.265 177.584 0.084 0.000 1.051 222 A CA -1.343 50.782 52.037 0.146 0.000 0.690 222 A CB 1.547 20.710 19.000 0.272 0.000 1.281 222 A HN -0.121 nan 8.150 nan 0.000 0.402 223 P HA 0.066 nan 4.420 nan 0.000 0.231 223 P C 0.136 177.556 177.300 0.199 0.000 1.168 223 P CA 0.982 63.992 63.100 -0.150 0.000 0.779 223 P CB 0.105 31.486 31.700 -0.532 0.000 0.844 224 M N -0.677 119.031 119.600 0.180 0.000 2.531 224 M HA 0.518 5.002 4.480 0.007 0.000 0.286 224 M C -0.601 175.547 176.300 -0.253 0.000 1.232 224 M CA -0.753 54.543 55.300 -0.006 0.000 0.877 224 M CB 3.298 35.878 32.600 -0.034 0.000 1.726 224 M HN -0.259 nan 8.290 nan 0.000 0.463 225 M N 1.964 121.145 119.600 -0.698 0.000 2.393 225 M HA 0.612 5.097 4.480 0.007 0.000 0.299 225 M C -1.915 174.088 176.300 -0.495 0.000 1.103 225 M CA -0.801 54.126 55.300 -0.623 0.000 0.910 225 M CB 2.109 34.104 32.600 -1.008 0.000 1.659 225 M HN 0.524 nan 8.290 nan 0.000 0.445 226 V N 5.445 125.080 119.914 -0.466 0.000 2.368 226 V HA 0.523 4.647 4.120 0.007 0.000 0.266 226 V C -0.218 175.773 176.094 -0.173 0.000 1.045 226 V CA -0.222 61.738 62.300 -0.568 0.000 0.899 226 V CB 0.613 31.586 31.823 -1.417 0.000 1.006 226 V HN 0.908 nan 8.190 nan 0.000 0.470 227 N N 2.752 121.382 118.700 -0.117 0.000 3.179 227 N HA 0.575 5.319 4.740 0.007 0.000 0.250 227 N C -0.292 175.073 175.510 -0.241 0.000 1.507 227 N CA 0.131 53.216 53.050 0.058 0.000 0.883 227 N CB 2.326 40.827 38.487 0.023 0.000 1.435 227 N HN 0.602 nan 8.380 nan 0.000 0.532 228 G N -0.168 108.087 108.800 -0.908 0.000 2.705 228 G HA2 0.491 4.456 3.960 0.007 0.000 0.299 228 G HA3 0.491 4.456 3.960 0.007 0.000 0.299 228 G C -1.981 171.934 174.900 -1.643 0.000 1.315 228 G CA -1.139 42.917 45.100 -1.739 0.000 1.045 228 G HN 0.356 nan 8.290 nan 0.000 0.517 229 P HA -0.099 nan 4.420 nan 0.000 0.218 229 P C 1.348 178.137 177.300 -0.851 0.000 1.148 229 P CA 1.488 63.810 63.100 -1.297 0.000 0.822 229 P CB -0.015 30.723 31.700 -1.604 0.000 0.784 230 W N 0.277 121.351 121.300 -0.377 0.000 2.468 230 W HA -0.066 4.599 4.660 0.008 0.000 0.262 230 W C 1.586 178.104 176.519 -0.003 0.000 1.241 230 W CA 1.197 58.485 57.345 -0.094 0.000 1.232 230 W CB -2.134 27.336 29.460 0.017 0.000 1.124 230 W HN 0.015 nan 8.180 nan 0.000 0.597 231 S N -0.440 115.085 115.700 -0.292 0.000 2.556 231 S HA 0.064 4.538 4.470 0.007 0.000 0.216 231 S C 1.501 176.041 174.600 -0.100 0.000 0.970 231 S CA 0.120 58.300 58.200 -0.032 0.000 0.912 231 S CB -0.445 62.729 63.200 -0.044 0.000 0.790 231 S HN 0.159 nan 8.310 nan 0.000 0.504 232 I N 2.976 123.443 120.570 -0.172 0.000 2.439 232 I HA -0.013 4.161 4.170 0.007 0.000 0.251 232 I C 2.293 178.353 176.117 -0.094 0.000 1.139 232 I CA 0.908 62.098 61.300 -0.183 0.000 1.438 232 I CB -1.544 36.397 38.000 -0.098 0.000 1.085 232 I HN 0.365 nan 8.210 nan 0.000 0.427 233 N N 1.131 119.821 118.700 -0.017 0.000 2.453 233 N HA -0.152 4.592 4.740 0.007 0.000 0.183 233 N C 1.387 176.909 175.510 0.021 0.000 1.041 233 N CA 0.957 54.021 53.050 0.023 0.000 0.900 233 N CB -0.026 38.492 38.487 0.051 0.000 0.961 233 N HN 0.324 nan 8.380 nan 0.000 0.443 234 D N -0.704 119.706 120.400 0.017 0.000 2.123 234 D HA -0.082 4.562 4.640 0.007 0.000 0.200 234 D C 1.819 178.113 176.300 -0.010 0.000 0.976 234 D CA 0.875 54.892 54.000 0.028 0.000 0.831 234 D CB 0.126 40.966 40.800 0.065 0.000 0.974 234 D HN 0.087 nan 8.370 nan 0.000 0.469 235 V N 1.730 121.600 119.914 -0.072 0.000 2.332 235 V HA -0.259 3.865 4.120 0.007 0.000 0.248 235 V C 2.330 178.385 176.094 -0.065 0.000 1.055 235 V CA 1.663 63.884 62.300 -0.131 0.000 1.038 235 V CB -0.434 31.128 31.823 -0.435 0.000 0.651 235 V HN 0.139 nan 8.190 nan 0.000 0.450 236 K N -0.273 120.118 120.400 -0.015 0.000 2.103 236 K HA -0.080 4.244 4.320 0.007 0.000 0.204 236 K C 2.236 178.864 176.600 0.046 0.000 1.052 236 K CA 0.771 57.107 56.287 0.082 0.000 0.945 236 K CB -0.178 32.394 32.500 0.120 0.000 0.722 236 K HN 0.287 nan 8.250 nan 0.000 0.443 237 K N 0.557 120.974 120.400 0.029 0.000 2.209 237 K HA -0.081 4.243 4.320 0.007 0.000 0.204 237 K C 1.813 178.419 176.600 0.010 0.000 1.048 237 K CA 1.063 57.364 56.287 0.024 0.000 0.940 237 K CB -0.082 32.435 32.500 0.028 0.000 0.729 237 K HN 0.127 nan 8.250 nan 0.000 0.451 238 A N 0.225 123.042 122.820 -0.004 0.000 2.238 238 A HA 0.232 4.556 4.320 0.007 0.000 0.208 238 A C 1.312 178.877 177.584 -0.030 0.000 1.177 238 A CA 0.914 52.935 52.037 -0.027 0.000 0.804 238 A CB -0.227 18.739 19.000 -0.057 0.000 0.823 238 A HN 0.363 nan 8.150 nan 0.000 0.482 239 G N -0.725 108.073 108.800 -0.004 0.000 2.147 239 G HA2 -0.218 3.746 3.960 0.007 0.000 0.244 239 G HA3 -0.218 3.746 3.960 0.007 0.000 0.244 239 G C 0.045 174.944 174.900 -0.001 0.000 1.005 239 G CA 0.283 45.384 45.100 0.002 0.000 0.713 239 G HN 0.472 nan 8.290 nan 0.000 0.515 240 I N 0.551 121.125 120.570 0.006 0.000 2.395 240 I HA 0.194 4.368 4.170 0.007 0.000 0.289 240 I C 0.302 176.503 176.117 0.140 0.000 1.023 240 I CA -0.601 60.702 61.300 0.004 0.000 1.350 240 I CB 0.915 38.853 38.000 -0.103 0.000 1.409 240 I HN 0.091 nan 8.210 nan 0.000 0.507 241 N N 7.111 125.850 118.700 0.064 0.000 2.406 241 N HA 0.376 5.120 4.740 0.007 0.000 0.251 241 N C -0.834 174.691 175.510 0.024 0.000 1.069 241 N CA -0.306 52.758 53.050 0.023 0.000 0.947 241 N CB 0.508 38.972 38.487 -0.039 0.000 1.111 241 N HN 0.378 nan 8.380 nan 0.000 0.497 242 F N -0.251 119.598 119.950 -0.169 0.000 2.631 242 F HA 0.957 5.488 4.527 0.007 0.000 0.328 242 F C 0.379 175.901 175.800 -0.463 0.000 1.067 242 F CA -1.149 56.665 58.000 -0.309 0.000 0.969 242 F CB 0.841 39.748 39.000 -0.155 0.000 1.332 242 F HN 0.268 nan 8.300 nan 0.000 0.490 243 G N -0.235 108.110 108.800 -0.759 0.000 2.818 243 G HA2 0.656 4.621 3.960 0.007 0.000 0.286 243 G HA3 0.656 4.621 3.960 0.007 0.000 0.286 243 G C -2.278 172.492 174.900 -0.217 0.000 1.364 243 G CA -1.180 43.560 45.100 -0.600 0.000 0.938 243 G HN 0.735 nan 8.290 nan 0.000 0.490 244 V N 0.205 120.106 119.914 -0.022 0.000 2.623 244 V HA 0.692 4.816 4.120 0.007 0.000 0.304 244 V C -0.184 175.891 176.094 -0.032 0.000 1.054 244 V CA -0.607 61.620 62.300 -0.122 0.000 0.882 244 V CB 1.333 32.850 31.823 -0.510 0.000 1.002 244 V HN 1.143 nan 8.190 nan 0.000 0.424 245 V N 3.010 122.909 119.914 -0.025 0.000 3.078 245 V HA 0.820 4.945 4.120 0.007 0.000 0.311 245 V C -2.966 173.095 176.094 -0.055 0.000 1.138 245 V CA -2.837 59.449 62.300 -0.023 0.000 1.007 245 V CB 2.336 34.158 31.823 -0.001 0.000 1.045 245 V HN 0.631 nan 8.190 nan 0.000 0.432 246 P HA 0.331 nan 4.420 nan 0.000 0.272 246 P C -0.282 177.029 177.300 0.018 0.000 1.230 246 P CA -0.311 62.817 63.100 0.046 0.000 0.788 246 P CB 0.336 32.152 31.700 0.192 0.000 0.949 247 L N 3.821 125.045 121.223 0.002 0.000 2.584 247 L HA 0.082 4.427 4.340 0.007 0.000 0.272 247 L C -1.561 175.282 176.870 -0.045 0.000 1.195 247 L CA -1.066 53.769 54.840 -0.008 0.000 0.920 247 L CB -0.382 41.693 42.059 0.026 0.000 1.173 247 L HN 0.292 nan 8.230 nan 0.000 0.489 248 P HA 0.240 nan 4.420 nan 0.000 0.276 248 P C -2.677 174.314 177.300 -0.515 0.000 1.252 248 P CA -1.966 60.936 63.100 -0.330 0.000 0.802 248 P CB 0.205 31.783 31.700 -0.204 0.000 1.035 249 P HA 0.183 nan 4.420 nan 0.000 0.271 249 P C -0.055 176.996 177.300 -0.415 0.000 1.216 249 P CA 0.288 62.784 63.100 -1.007 0.000 0.771 249 P CB 0.473 31.303 31.700 -1.450 0.000 0.864 250 I N 3.800 124.181 120.570 -0.316 0.000 2.441 250 I HA 0.158 4.333 4.170 0.007 0.000 0.287 250 I C 0.741 176.877 176.117 0.031 0.000 1.049 250 I CA -0.468 60.752 61.300 -0.134 0.000 1.381 250 I CB 0.382 38.123 38.000 -0.431 0.000 1.409 250 I HN 0.107 nan 8.210 nan 0.000 0.523 251 I N 6.750 127.381 120.570 0.102 0.000 2.359 251 I HA 0.379 4.553 4.170 0.007 0.000 0.294 251 I C -0.016 176.209 176.117 0.180 0.000 0.987 251 I CA -0.623 60.763 61.300 0.144 0.000 1.225 251 I CB 0.994 39.045 38.000 0.086 0.000 1.366 251 I HN 0.514 nan 8.210 nan 0.000 0.466 252 K N 4.084 124.639 120.400 0.258 0.000 2.578 252 K HA 0.156 4.481 4.320 0.007 0.000 0.250 252 K C -0.780 175.944 176.600 0.208 0.000 0.955 252 K CA -0.706 55.694 56.287 0.188 0.000 0.825 252 K CB 1.471 33.990 32.500 0.032 0.000 1.151 252 K HN 0.490 nan 8.250 nan 0.000 0.432 253 D N 2.238 122.712 120.400 0.123 0.000 2.720 253 D HA -0.207 4.438 4.640 0.007 0.000 0.229 253 D C 0.832 177.190 176.300 0.097 0.000 1.198 253 D CA 2.104 56.162 54.000 0.096 0.000 0.639 253 D CB -0.792 40.059 40.800 0.086 0.000 1.003 253 D HN 1.042 nan 8.370 nan 0.000 0.411 254 G N -0.119 108.736 108.800 0.091 0.000 2.184 254 G HA2 -0.361 3.604 3.960 0.007 0.000 0.264 254 G HA3 -0.361 3.604 3.960 0.007 0.000 0.264 254 G C 0.438 175.378 174.900 0.066 0.000 0.975 254 G CA 0.681 45.821 45.100 0.068 0.000 0.642 254 G HN 0.588 nan 8.290 nan 0.000 0.536 255 K N 0.786 121.252 120.400 0.110 0.000 2.138 255 K HA 0.434 4.758 4.320 0.007 0.000 0.263 255 K C 0.005 176.605 176.600 -0.000 0.000 0.965 255 K CA -0.514 55.800 56.287 0.046 0.000 0.868 255 K CB 0.819 33.371 32.500 0.087 0.000 1.083 255 K HN 0.393 nan 8.250 nan 0.000 0.443 256 E N 2.183 122.287 120.200 -0.161 0.000 2.249 256 E HA 0.158 4.513 4.350 0.007 0.000 0.280 256 E C -1.253 175.078 176.600 -0.449 0.000 1.016 256 E CA -0.370 55.907 56.400 -0.205 0.000 0.830 256 E CB 0.883 30.485 29.700 -0.165 0.000 1.081 256 E HN 0.357 nan 8.360 nan 0.000 0.395 257 Y N 1.390 121.572 120.300 -0.196 0.000 2.555 257 Y HA 0.204 4.759 4.550 0.009 0.000 0.326 257 Y C -0.812 174.861 175.900 -0.378 0.000 0.984 257 Y CA -0.935 57.038 58.100 -0.212 0.000 1.298 257 Y CB 0.609 38.926 38.460 -0.237 0.000 1.094 257 Y HN 0.511 nan 8.280 nan 0.000 0.500 258 W N 5.660 126.843 121.300 -0.195 0.000 2.368 258 W HA 0.315 4.977 4.660 0.002 0.000 0.316 258 W C -2.165 174.175 176.519 -0.298 0.000 1.375 258 W CA -1.759 55.426 57.345 -0.266 0.000 1.261 258 W CB 0.267 29.560 29.460 -0.279 0.000 1.298 258 W HN 0.319 nan 8.180 nan 0.000 0.539 259 P HA -0.032 nan 4.420 nan 0.000 0.265 259 P C -0.284 176.946 177.300 -0.118 0.000 1.187 259 P CA 0.275 63.286 63.100 -0.148 0.000 0.766 259 P CB 0.626 32.277 31.700 -0.081 0.000 0.820 260 R N 2.974 123.322 120.500 -0.253 0.000 2.564 260 R HA 0.329 4.674 4.340 0.007 0.000 0.282 260 R C -2.584 173.406 176.300 -0.516 0.000 1.573 260 R CA -2.073 53.733 56.100 -0.490 0.000 1.588 260 R CB 0.395 30.158 30.300 -0.895 0.000 1.154 260 R HN 0.382 nan 8.270 nan 0.000 0.606 261 P HA 0.032 nan 4.420 nan 0.000 0.272 261 P C -0.311 176.811 177.300 -0.297 0.000 1.223 261 P CA -0.249 62.683 63.100 -0.280 0.000 0.784 261 P CB 0.603 32.192 31.700 -0.186 0.000 0.923 262 Y N 0.699 120.869 120.300 -0.217 0.000 2.480 262 Y HA 0.412 4.967 4.550 0.008 0.000 0.338 262 Y C 1.636 177.495 175.900 -0.068 0.000 1.220 262 Y CA 1.516 59.592 58.100 -0.040 0.000 1.430 262 Y CB 0.193 38.727 38.460 0.123 0.000 1.311 262 Y HN 0.523 nan 8.280 nan 0.000 0.575 263 G N -0.421 108.603 108.800 0.374 0.000 2.766 263 G HA2 0.679 4.644 3.960 0.007 0.000 0.288 263 G HA3 0.679 4.644 3.960 0.007 0.000 0.288 263 G C -0.932 174.209 174.900 0.401 0.000 1.408 263 G CA -0.341 44.955 45.100 0.326 0.000 0.852 263 G HN 0.918 nan 8.290 nan 0.000 0.487 264 G N -2.080 106.898 108.800 0.297 0.000 2.663 264 G HA2 0.582 4.547 3.960 0.007 0.000 0.299 264 G HA3 0.582 4.547 3.960 0.007 0.000 0.299 264 G C -1.896 173.078 174.900 0.123 0.000 1.372 264 G CA -0.404 44.898 45.100 0.337 0.000 0.781 264 G HN 1.017 nan 8.290 nan 0.000 0.491 265 V N 1.529 121.509 119.914 0.110 0.000 2.398 265 V HA 0.413 4.537 4.120 0.007 0.000 0.286 265 V C -0.155 175.782 176.094 -0.263 0.000 1.026 265 V CA -0.999 61.209 62.300 -0.154 0.000 0.868 265 V CB 1.586 33.244 31.823 -0.275 0.000 0.982 265 V HN 0.519 nan 8.190 nan 0.000 0.443 266 K N 5.190 125.278 120.400 -0.520 0.000 2.322 266 K HA 0.513 4.837 4.320 0.007 0.000 0.283 266 K C -0.794 175.223 176.600 -0.971 0.000 1.042 266 K CA -0.059 55.706 56.287 -0.870 0.000 0.958 266 K CB 1.104 32.744 32.500 -1.434 0.000 0.984 266 K HN 0.496 nan 8.250 nan 0.000 0.473 267 L N 3.719 124.548 121.223 -0.657 0.000 2.342 267 L HA 0.532 4.876 4.340 0.007 0.000 0.271 267 L C 0.027 176.757 176.870 -0.234 0.000 1.008 267 L CA -1.070 53.459 54.840 -0.518 0.000 0.818 267 L CB 1.824 43.418 42.059 -0.776 0.000 1.296 267 L HN 0.501 nan 8.230 nan 0.000 0.427 268 I N 1.618 122.137 120.570 -0.084 0.000 2.312 268 I HA 0.323 4.498 4.170 0.007 0.000 0.290 268 I C -1.012 175.029 176.117 -0.126 0.000 1.008 268 I CA -0.115 61.187 61.300 0.002 0.000 1.226 268 I CB 0.457 38.503 38.000 0.078 0.000 1.371 268 I HN 0.349 nan 8.210 nan 0.000 0.468 269 Y N 6.537 126.618 120.300 -0.365 0.000 2.335 269 Y HA 0.422 4.976 4.550 0.007 0.000 0.323 269 Y C -0.462 175.281 175.900 -0.262 0.000 1.224 269 Y CA -0.122 57.752 58.100 -0.377 0.000 1.241 269 Y CB 0.933 38.713 38.460 -1.134 0.000 1.235 269 Y HN 0.371 nan 8.280 nan 0.000 0.492 270 F N 1.548 121.575 119.950 0.129 0.000 2.404 270 F HA 0.583 5.115 4.527 0.007 0.000 0.354 270 F C 0.382 176.326 175.800 0.240 0.000 1.122 270 F CA -1.039 57.064 58.000 0.172 0.000 1.080 270 F CB 0.710 39.828 39.000 0.198 0.000 1.131 270 F HN 0.502 nan 8.300 nan 0.000 0.471 271 A N 2.727 125.743 122.820 0.326 0.000 2.327 271 A HA 0.739 5.063 4.320 0.007 0.000 0.283 271 A C 0.119 177.842 177.584 0.232 0.000 1.127 271 A CA -0.471 51.765 52.037 0.331 0.000 0.810 271 A CB 0.200 19.346 19.000 0.243 0.000 1.066 271 A HN 0.938 nan 8.150 nan 0.000 0.492 272 A N 1.023 123.964 122.820 0.200 0.000 2.555 272 A HA 0.456 4.781 4.320 0.007 0.000 0.233 272 A C 1.603 179.230 177.584 0.073 0.000 1.060 272 A CA 0.870 52.984 52.037 0.128 0.000 0.759 272 A CB -0.635 18.418 19.000 0.088 0.000 0.995 272 A HN 2.765 nan 8.150 nan 0.000 0.506 273 G N 0.879 109.716 108.800 0.063 0.000 2.159 273 G HA2 -0.236 3.729 3.960 0.007 0.000 0.256 273 G HA3 -0.236 3.729 3.960 0.007 0.000 0.256 273 G C 0.382 175.301 174.900 0.032 0.000 0.977 273 G CA 0.257 45.375 45.100 0.031 0.000 0.652 273 G HN 1.636 nan 8.290 nan 0.000 0.531 274 I N 0.431 121.043 120.570 0.071 0.000 2.775 274 I HA 0.189 4.364 4.170 0.007 0.000 0.290 274 I C 1.442 177.597 176.117 0.063 0.000 1.203 274 I CA 0.480 61.822 61.300 0.071 0.000 1.433 274 I CB 0.399 38.488 38.000 0.148 0.000 1.354 274 I HN 0.138 nan 8.210 nan 0.000 0.579 275 K N 4.785 125.209 120.400 0.039 0.000 2.308 275 K HA 0.114 4.439 4.320 0.007 0.000 0.197 275 K C 0.235 176.871 176.600 0.059 0.000 1.049 275 K CA 0.267 56.579 56.287 0.041 0.000 0.991 275 K CB 0.140 32.651 32.500 0.019 0.000 0.836 275 K HN 0.555 nan 8.250 nan 0.000 0.500 276 N N 1.740 120.481 118.700 0.068 0.000 2.813 276 N HA 0.092 4.837 4.740 0.007 0.000 0.282 276 N C 0.276 175.867 175.510 0.135 0.000 1.748 276 N CA 0.064 53.165 53.050 0.085 0.000 0.860 276 N CB 0.909 39.428 38.487 0.054 0.000 1.204 276 N HN 0.037 nan 8.380 nan 0.000 0.490 277 K N 0.147 120.649 120.400 0.170 0.000 2.002 277 K HA -0.096 4.228 4.320 0.007 0.000 0.209 277 K C 0.684 177.449 176.600 0.274 0.000 1.048 277 K CA 1.222 57.654 56.287 0.241 0.000 0.930 277 K CB 0.303 32.947 32.500 0.240 0.000 0.714 277 K HN 0.248 nan 8.250 nan 0.000 0.438 278 D N -0.011 120.554 120.400 0.275 0.000 2.144 278 D HA -0.120 4.524 4.640 0.007 0.000 0.199 278 D C 1.710 178.205 176.300 0.325 0.000 0.984 278 D CA 1.181 55.386 54.000 0.341 0.000 0.834 278 D CB -0.023 40.960 40.800 0.304 0.000 0.955 278 D HN 0.315 nan 8.370 nan 0.000 0.465 279 A N 0.938 123.899 122.820 0.235 0.000 1.933 279 A HA -0.047 4.277 4.320 0.007 0.000 0.218 279 A C 2.283 179.993 177.584 0.209 0.000 1.175 279 A CA 2.041 54.203 52.037 0.209 0.000 0.628 279 A CB -0.460 18.623 19.000 0.138 0.000 0.814 279 A HN 0.243 nan 8.150 nan 0.000 0.444 280 A N -1.249 121.690 122.820 0.199 0.000 1.968 280 A HA -0.092 4.233 4.320 0.007 0.000 0.217 280 A C 2.047 179.778 177.584 0.245 0.000 1.169 280 A CA 1.105 53.228 52.037 0.143 0.000 0.638 280 A CB -0.824 18.205 19.000 0.049 0.000 0.812 280 A HN 0.874 nan 8.150 nan 0.000 0.446 281 W N 1.450 122.873 121.300 0.204 0.000 2.333 281 W HA -0.211 4.453 4.660 0.007 0.000 0.316 281 W C 1.651 178.249 176.519 0.133 0.000 1.215 281 W CA 2.079 59.516 57.345 0.152 0.000 1.278 281 W CB -0.307 28.925 29.460 -0.381 0.000 1.154 281 W HN 0.306 nan 8.180 nan 0.000 0.486 282 K N -0.308 120.138 120.400 0.078 0.000 2.063 282 K HA -0.248 4.076 4.320 0.007 0.000 0.208 282 K C 2.044 178.630 176.600 -0.023 0.000 1.048 282 K CA 2.051 58.362 56.287 0.040 0.000 0.928 282 K CB -1.027 31.652 32.500 0.298 0.000 0.713 282 K HN 0.142 nan 8.250 nan 0.000 0.442 283 F N 1.766 121.567 119.950 -0.249 0.000 2.134 283 F HA -0.159 4.372 4.527 0.008 0.000 0.299 283 F C 2.187 177.791 175.800 -0.327 0.000 1.097 283 F CA 1.329 58.919 58.000 -0.684 0.000 1.264 283 F CB -0.391 38.192 39.000 -0.695 0.000 1.001 283 F HN -0.034 nan 8.300 nan 0.000 0.479 284 A N 0.349 122.903 122.820 -0.443 0.000 1.898 284 A HA -0.192 4.132 4.320 0.007 0.000 0.216 284 A C 2.352 179.670 177.584 -0.443 0.000 1.181 284 A CA 1.694 53.460 52.037 -0.451 0.000 0.620 284 A CB -0.848 18.066 19.000 -0.144 0.000 0.819 284 A HN 0.468 nan 8.150 nan 0.000 0.442 285 K N -1.677 118.380 120.400 -0.571 0.000 2.057 285 K HA -0.221 4.103 4.320 0.007 0.000 0.207 285 K C 1.869 178.316 176.600 -0.255 0.000 1.049 285 K CA 1.666 57.623 56.287 -0.550 0.000 0.931 285 K CB -0.319 31.660 32.500 -0.868 0.000 0.714 285 K HN 0.643 nan 8.250 nan 0.000 0.440 286 W N 1.413 122.495 121.300 -0.363 0.000 2.355 286 W HA -0.224 4.441 4.660 0.008 0.000 0.309 286 W C 1.775 178.119 176.519 -0.291 0.000 1.206 286 W CA 1.307 58.518 57.345 -0.224 0.000 1.284 286 W CB -0.468 28.957 29.460 -0.057 0.000 1.145 286 W HN 0.138 nan 8.180 nan 0.000 0.502 287 L N 0.986 121.949 121.223 -0.433 0.000 2.131 287 L HA -0.128 4.216 4.340 0.007 0.000 0.210 287 L C 2.488 179.085 176.870 -0.455 0.000 1.092 287 L CA 2.791 57.276 54.840 -0.592 0.000 0.759 287 L CB -0.927 40.732 42.059 -0.666 0.000 0.903 287 L HN 0.230 nan 8.230 nan 0.000 0.435 288 T N -6.731 107.646 114.554 -0.295 0.000 3.014 288 T HA 0.051 4.406 4.350 0.007 0.000 0.250 288 T C 1.308 176.001 174.700 -0.011 0.000 1.060 288 T CA 0.588 62.636 62.100 -0.086 0.000 1.040 288 T CB -0.315 68.565 68.868 0.020 0.000 0.971 288 T HN 0.408 nan 8.240 nan 0.000 0.497 289 T N -0.302 114.165 114.554 -0.144 0.000 3.043 289 T HA 0.317 4.671 4.350 0.007 0.000 0.272 289 T C 0.678 175.250 174.700 -0.214 0.000 0.990 289 T CA 0.045 62.062 62.100 -0.138 0.000 0.897 289 T CB -0.016 68.766 68.868 -0.144 0.000 1.111 289 T HN 0.408 nan 8.240 nan 0.000 0.529 290 S N 0.614 116.092 115.700 -0.370 0.000 2.513 290 S HA 0.361 4.835 4.470 0.007 0.000 0.276 290 S C 0.913 175.315 174.600 -0.330 0.000 1.254 290 S CA -0.576 57.378 58.200 -0.410 0.000 1.053 290 S CB 1.535 64.237 63.200 -0.831 0.000 0.958 290 S HN 0.353 nan 8.310 nan 0.000 0.491 291 E N 1.937 122.019 120.200 -0.197 0.000 2.110 291 E HA -0.131 4.223 4.350 0.007 0.000 0.193 291 E C 1.549 178.058 176.600 -0.152 0.000 0.988 291 E CA 1.214 57.529 56.400 -0.141 0.000 0.804 291 E CB 0.064 29.714 29.700 -0.083 0.000 0.745 291 E HN 0.745 nan 8.360 nan 0.000 0.458 292 E N 0.072 120.175 120.200 -0.161 0.000 2.216 292 E HA -0.078 4.276 4.350 0.007 0.000 0.192 292 E C 2.037 178.521 176.600 -0.193 0.000 0.988 292 E CA 0.274 56.603 56.400 -0.118 0.000 0.834 292 E CB 0.073 29.752 29.700 -0.036 0.000 0.772 292 E HN 0.043 nan 8.360 nan 0.000 0.479 293 S N 0.934 116.397 115.700 -0.394 0.000 2.338 293 S HA -0.113 4.361 4.470 0.007 0.000 0.218 293 S C 1.978 176.381 174.600 -0.329 0.000 1.032 293 S CA 0.692 58.589 58.200 -0.505 0.000 0.999 293 S CB -0.008 62.580 63.200 -1.020 0.000 0.905 293 S HN 0.056 nan 8.310 nan 0.000 0.439 294 I N 1.994 122.392 120.570 -0.286 0.000 2.226 294 I HA -0.107 4.068 4.170 0.007 0.000 0.245 294 I C 2.354 178.408 176.117 -0.105 0.000 1.100 294 I CA 1.459 62.660 61.300 -0.165 0.000 1.374 294 I CB -1.296 36.641 38.000 -0.104 0.000 1.057 294 I HN 0.371 nan 8.210 nan 0.000 0.413 295 K N -0.069 120.272 120.400 -0.098 0.000 2.103 295 K HA -0.157 4.167 4.320 0.007 0.000 0.207 295 K C 2.063 178.632 176.600 -0.051 0.000 1.048 295 K CA 1.805 58.059 56.287 -0.055 0.000 0.930 295 K CB -0.226 32.245 32.500 -0.048 0.000 0.716 295 K HN 0.302 nan 8.250 nan 0.000 0.444 296 T N 1.684 116.187 114.554 -0.086 0.000 2.777 296 T HA -0.060 4.295 4.350 0.007 0.000 0.266 296 T C 1.816 176.462 174.700 -0.091 0.000 1.040 296 T CA 0.902 62.955 62.100 -0.078 0.000 1.141 296 T CB -0.116 68.698 68.868 -0.089 0.000 0.868 296 T HN 0.101 nan 8.240 nan 0.000 0.444 297 L N 0.718 121.857 121.223 -0.141 0.000 2.042 297 L HA -0.119 4.226 4.340 0.007 0.000 0.210 297 L C 3.005 179.917 176.870 0.070 0.000 1.076 297 L CA 1.348 56.128 54.840 -0.099 0.000 0.749 297 L CB -0.618 41.335 42.059 -0.175 0.000 0.893 297 L HN 0.244 nan 8.230 nan 0.000 0.432 298 A N -0.159 122.697 122.820 0.060 0.000 1.898 298 A HA -0.108 4.217 4.320 0.007 0.000 0.216 298 A C 2.200 179.823 177.584 0.065 0.000 1.181 298 A CA 1.265 53.359 52.037 0.096 0.000 0.620 298 A CB -0.559 18.486 19.000 0.075 0.000 0.819 298 A HN 0.364 nan 8.150 nan 0.000 0.442 299 L N -0.822 120.421 121.223 0.033 0.000 2.240 299 L HA -0.056 4.289 4.340 0.007 0.000 0.211 299 L C 2.360 179.252 176.870 0.036 0.000 1.106 299 L CA 0.700 55.559 54.840 0.031 0.000 0.793 299 L CB -0.321 41.745 42.059 0.012 0.000 0.927 299 L HN 0.280 nan 8.230 nan 0.000 0.446 300 E N 0.090 120.304 120.200 0.023 0.000 2.122 300 E HA 0.004 4.358 4.350 0.007 0.000 0.190 300 E C 2.078 178.702 176.600 0.039 0.000 0.977 300 E CA 0.997 57.413 56.400 0.027 0.000 0.820 300 E CB 0.218 29.918 29.700 0.001 0.000 0.770 300 E HN 0.441 nan 8.360 nan 0.000 0.462 301 L N -1.362 119.871 121.223 0.017 0.000 2.701 301 L HA 0.288 4.632 4.340 0.007 0.000 0.238 301 L C 1.185 177.980 176.870 -0.126 0.000 1.106 301 L CA 0.403 55.202 54.840 -0.068 0.000 0.898 301 L CB 0.635 42.620 42.059 -0.123 0.000 1.188 301 L HN 0.242 nan 8.230 nan 0.000 0.508 302 G N -0.754 108.046 108.800 0.000 0.000 2.157 302 G HA2 -0.316 3.648 3.960 0.007 0.000 0.248 302 G HA3 -0.316 3.648 3.960 0.007 0.000 0.248 302 G C -0.018 174.852 174.900 -0.051 0.000 0.979 302 G CA -0.407 44.747 45.100 0.089 0.000 0.650 302 G HN 0.142 nan 8.290 nan 0.000 0.529 303 Y N 0.344 120.625 120.300 -0.032 0.000 2.610 303 Y HA 0.389 4.943 4.550 0.007 0.000 0.332 303 Y C 1.570 177.471 175.900 0.000 0.000 1.201 303 Y CA -0.100 57.972 58.100 -0.045 0.000 1.465 303 Y CB 0.329 38.814 38.460 0.042 0.000 1.283 303 Y HN 0.209 nan 8.280 nan 0.000 0.563 304 I N 7.139 127.818 120.570 0.182 0.000 2.396 304 I HA 0.172 4.347 4.170 0.007 0.000 0.289 304 I C -2.106 174.067 176.117 0.093 0.000 1.056 304 I CA -1.930 59.440 61.300 0.118 0.000 1.365 304 I CB 0.556 38.606 38.000 0.084 0.000 1.407 304 I HN 0.401 nan 8.210 nan 0.000 0.509 305 P HA -0.050 nan 4.420 nan 0.000 0.266 305 P C 0.583 177.909 177.300 0.044 0.000 1.195 305 P CA 0.000 63.135 63.100 0.057 0.000 0.768 305 P CB 0.642 32.369 31.700 0.045 0.000 0.838 306 V N 0.286 120.227 119.914 0.045 0.000 3.528 306 V HA 0.247 4.372 4.120 0.007 0.000 0.294 306 V C 0.443 176.634 176.094 0.161 0.000 1.404 306 V CA 0.035 62.370 62.300 0.059 0.000 1.065 306 V CB -0.325 31.490 31.823 -0.013 0.000 0.904 306 V HN 0.221 nan 8.190 nan 0.000 0.435 307 L N 2.290 123.600 121.223 0.145 0.000 2.334 307 L HA 0.432 4.777 4.340 0.007 0.000 0.286 307 L C 1.492 178.385 176.870 0.037 0.000 1.108 307 L CA 0.909 55.824 54.840 0.126 0.000 0.875 307 L CB 0.262 42.363 42.059 0.069 0.000 1.246 307 L HN 0.278 nan 8.230 nan 0.000 0.439 308 T N 2.117 116.685 114.554 0.023 0.000 2.624 308 T HA -0.284 4.070 4.350 0.007 0.000 0.268 308 T C 1.786 176.479 174.700 -0.011 0.000 1.041 308 T CA 2.067 64.170 62.100 0.005 0.000 1.159 308 T CB -0.154 68.708 68.868 -0.010 0.000 0.863 308 T HN 0.575 nan 8.240 nan 0.000 0.434 309 K N 0.435 120.815 120.400 -0.033 0.000 2.107 309 K HA -0.176 4.149 4.320 0.007 0.000 0.211 309 K C 2.326 178.912 176.600 -0.024 0.000 1.049 309 K CA 1.920 58.186 56.287 -0.035 0.000 0.927 309 K CB -0.457 32.011 32.500 -0.054 0.000 0.714 309 K HN 0.457 nan 8.250 nan 0.000 0.452 310 V N -1.288 118.614 119.914 -0.020 0.000 3.217 310 V HA -0.058 4.066 4.120 0.007 0.000 0.264 310 V C 1.763 177.856 176.094 -0.001 0.000 1.135 310 V CA 0.962 63.253 62.300 -0.016 0.000 1.142 310 V CB -0.474 31.336 31.823 -0.021 0.000 0.754 310 V HN 0.196 nan 8.190 nan 0.000 0.484 311 L N 0.600 121.826 121.223 0.005 0.000 2.265 311 L HA -0.072 4.273 4.340 0.007 0.000 0.215 311 L C 2.125 179.001 176.870 0.011 0.000 1.117 311 L CA 1.943 56.792 54.840 0.015 0.000 0.782 311 L CB -0.480 41.589 42.059 0.017 0.000 0.914 311 L HN 0.428 nan 8.230 nan 0.000 0.441 312 D N -0.866 119.535 120.400 0.001 0.000 2.349 312 D HA -0.062 4.583 4.640 0.007 0.000 0.214 312 D C 0.539 176.837 176.300 -0.003 0.000 1.063 312 D CA -0.034 53.965 54.000 -0.001 0.000 0.847 312 D CB 0.181 40.977 40.800 -0.006 0.000 0.933 312 D HN 0.043 nan 8.370 nan 0.000 0.513 313 D N 0.390 120.788 120.400 -0.004 0.000 2.383 313 D HA 0.004 4.649 4.640 0.007 0.000 0.252 313 D C -1.401 174.898 176.300 -0.003 0.000 1.166 313 D CA -1.635 52.361 54.000 -0.006 0.000 0.879 313 D CB 1.839 42.634 40.800 -0.009 0.000 1.164 313 D HN 0.056 nan 8.370 nan 0.000 0.462 314 P HA -0.172 nan 4.420 nan 0.000 0.216 314 P C 0.883 178.177 177.300 -0.008 0.000 1.150 314 P CA 1.140 64.234 63.100 -0.009 0.000 0.837 314 P CB 0.352 32.045 31.700 -0.011 0.000 0.786 315 E N -0.535 119.660 120.200 -0.008 0.000 2.130 315 E HA -0.163 4.192 4.350 0.007 0.000 0.196 315 E C 2.018 178.618 176.600 0.001 0.000 0.998 315 E CA 0.978 57.374 56.400 -0.006 0.000 0.806 315 E CB -0.355 29.341 29.700 -0.007 0.000 0.738 315 E HN 0.256 nan 8.360 nan 0.000 0.459 316 I N 1.078 121.652 120.570 0.006 0.000 2.339 316 I HA -0.138 4.036 4.170 0.007 0.000 0.245 316 I C 2.082 178.215 176.117 0.028 0.000 1.096 316 I CA 1.039 62.352 61.300 0.021 0.000 1.408 316 I CB -0.737 37.276 38.000 0.023 0.000 1.092 316 I HN 0.010 nan 8.210 nan 0.000 0.423 317 K N 0.983 121.394 120.400 0.018 0.000 2.280 317 K HA -0.134 4.190 4.320 0.007 0.000 0.202 317 K C 0.917 177.515 176.600 -0.003 0.000 1.047 317 K CA 1.231 57.529 56.287 0.018 0.000 0.942 317 K CB -0.251 32.253 32.500 0.006 0.000 0.739 317 K HN 0.443 nan 8.250 nan 0.000 0.457 318 N N 0.770 119.460 118.700 -0.016 0.000 2.251 318 N HA -0.009 4.735 4.740 0.007 0.000 0.217 318 N C -0.871 174.615 175.510 -0.040 0.000 1.124 318 N CA -0.197 52.828 53.050 -0.042 0.000 0.843 318 N CB 0.494 38.956 38.487 -0.042 0.000 1.024 318 N HN 0.094 nan 8.380 nan 0.000 0.501 319 D N 0.366 120.761 120.400 -0.009 0.000 2.280 319 D HA 0.174 4.818 4.640 0.007 0.000 0.243 319 D C -1.623 174.687 176.300 0.017 0.000 1.129 319 D CA -2.315 51.684 54.000 -0.001 0.000 0.848 319 D CB 1.517 42.331 40.800 0.024 0.000 1.107 319 D HN -0.101 nan 8.370 nan 0.000 0.471 320 P HA -0.139 nan 4.420 nan 0.000 0.216 320 P C 1.353 178.680 177.300 0.045 0.000 1.153 320 P CA 0.412 63.507 63.100 -0.009 0.000 0.848 320 P CB 0.262 31.908 31.700 -0.090 0.000 0.787 321 V N -0.372 119.545 119.914 0.006 0.000 2.358 321 V HA -0.205 3.920 4.120 0.007 0.000 0.246 321 V C 2.370 178.551 176.094 0.144 0.000 1.047 321 V CA 1.504 63.831 62.300 0.045 0.000 1.035 321 V CB -1.027 30.865 31.823 0.114 0.000 0.658 321 V HN 0.034 nan 8.190 nan 0.000 0.452 322 I N -0.964 119.708 120.570 0.170 0.000 2.226 322 I HA -0.285 3.889 4.170 0.007 0.000 0.245 322 I C 2.422 178.645 176.117 0.176 0.000 1.100 322 I CA 1.967 63.385 61.300 0.196 0.000 1.374 322 I CB -0.460 37.626 38.000 0.144 0.000 1.057 322 I HN 0.364 nan 8.210 nan 0.000 0.413 323 Y N 1.765 122.087 120.300 0.036 0.000 2.128 323 Y HA -0.232 4.321 4.550 0.005 0.000 0.284 323 Y C 2.425 178.327 175.900 0.002 0.000 1.154 323 Y CA 1.769 59.877 58.100 0.014 0.000 1.149 323 Y CB -0.819 37.637 38.460 -0.006 0.000 0.976 323 Y HN 0.092 nan 8.280 nan 0.000 0.505 324 G N -0.697 108.118 108.800 0.025 0.000 2.418 324 G HA2 -0.282 3.682 3.960 0.007 0.000 0.217 324 G HA3 -0.282 3.682 3.960 0.007 0.000 0.217 324 G C 1.470 176.252 174.900 -0.198 0.000 1.158 324 G CA 0.969 45.987 45.100 -0.137 0.000 0.771 324 G HN 0.425 nan 8.290 nan 0.000 0.545 325 F N 1.775 121.691 119.950 -0.056 0.000 2.216 325 F HA 0.074 4.606 4.527 0.008 0.000 0.300 325 F C 2.829 178.572 175.800 -0.095 0.000 1.085 325 F CA 0.747 58.703 58.000 -0.075 0.000 1.326 325 F CB -0.656 38.303 39.000 -0.069 0.000 1.027 325 F HN 0.179 nan 8.300 nan 0.000 0.497 326 G N -0.830 107.996 108.800 0.044 0.000 2.418 326 G HA2 -0.202 3.763 3.960 0.007 0.000 0.217 326 G HA3 -0.202 3.763 3.960 0.007 0.000 0.217 326 G C 1.609 176.410 174.900 -0.164 0.000 1.158 326 G CA 0.411 45.476 45.100 -0.059 0.000 0.771 326 G HN 0.211 nan 8.290 nan 0.000 0.545 327 Q N 0.521 120.150 119.800 -0.285 0.000 2.124 327 Q HA -0.049 4.296 4.340 0.007 0.000 0.202 327 Q C 2.954 178.891 176.000 -0.104 0.000 0.977 327 Q CA 1.436 57.078 55.803 -0.269 0.000 0.850 327 Q CB -0.609 27.938 28.738 -0.317 0.000 0.901 327 Q HN 0.469 nan 8.270 nan 0.000 0.429 328 A N 0.343 123.145 122.820 -0.031 0.000 1.898 328 A HA -0.097 4.227 4.320 0.007 0.000 0.216 328 A C 2.420 180.018 177.584 0.023 0.000 1.181 328 A CA 1.291 53.361 52.037 0.055 0.000 0.620 328 A CB -0.601 18.438 19.000 0.064 0.000 0.819 328 A HN 0.204 nan 8.150 nan 0.000 0.442 329 V N 0.178 120.092 119.914 0.000 0.000 2.594 329 V HA -0.319 3.806 4.120 0.007 0.000 0.253 329 V C 2.549 178.581 176.094 -0.103 0.000 1.069 329 V CA 2.152 64.440 62.300 -0.019 0.000 1.082 329 V CB -0.921 30.904 31.823 0.002 0.000 0.680 329 V HN 0.640 nan 8.190 nan 0.000 0.469 330 Q N -0.838 118.836 119.800 -0.210 0.000 2.181 330 Q HA -0.194 4.150 4.340 0.007 0.000 0.205 330 Q C 1.881 177.586 176.000 -0.492 0.000 0.980 330 Q CA 1.418 56.996 55.803 -0.375 0.000 0.862 330 Q CB -0.143 28.266 28.738 -0.548 0.000 0.905 330 Q HN 0.740 nan 8.270 nan 0.000 0.429 331 H N -1.094 117.845 119.070 -0.218 0.000 2.539 331 H HA 0.337 4.896 4.556 0.006 0.000 0.269 331 H C 0.228 175.400 175.328 -0.261 0.000 0.980 331 H CA 0.264 56.159 56.048 -0.255 0.000 1.152 331 H CB 0.195 29.816 29.762 -0.234 0.000 1.407 331 H HN 0.135 nan 8.280 nan 0.000 0.564 332 A N 0.847 123.600 122.820 -0.111 0.000 2.304 332 A HA 0.362 4.686 4.320 0.007 0.000 0.271 332 A C -0.902 176.644 177.584 -0.062 0.000 1.091 332 A CA -0.356 51.598 52.037 -0.139 0.000 0.812 332 A CB 0.327 19.314 19.000 -0.021 0.000 1.056 332 A HN 0.093 nan 8.150 nan 0.000 0.489 333 Y N 0.640 120.915 120.300 -0.042 0.000 2.326 333 Y HA 0.390 4.944 4.550 0.007 0.000 0.337 333 Y C 0.236 176.253 175.900 0.195 0.000 1.023 333 Y CA -1.328 56.774 58.100 0.003 0.000 1.143 333 Y CB 0.967 39.328 38.460 -0.166 0.000 1.183 333 Y HN 0.534 nan 8.280 nan 0.000 0.485 334 L N 4.633 126.079 121.223 0.372 0.000 2.462 334 L HA 0.161 4.505 4.340 0.007 0.000 0.272 334 L C 0.069 177.265 176.870 0.543 0.000 1.166 334 L CA 0.108 55.177 54.840 0.381 0.000 0.880 334 L CB 0.057 42.245 42.059 0.214 0.000 1.142 334 L HN 0.616 nan 8.230 nan 0.000 0.473 335 M N 7.867 127.848 119.600 0.636 0.000 2.251 335 M HA 0.122 4.607 4.480 0.007 0.000 0.343 335 M C -1.869 174.698 176.300 0.446 0.000 1.245 335 M CA -1.234 54.357 55.300 0.485 0.000 1.061 335 M CB 0.181 32.958 32.600 0.295 0.000 1.723 335 M HN 0.494 nan 8.290 nan 0.000 0.449 336 P HA 0.075 nan 4.420 nan 0.000 0.272 336 P C -0.723 176.720 177.300 0.238 0.000 1.223 336 P CA 0.017 63.292 63.100 0.291 0.000 0.784 336 P CB 0.550 32.413 31.700 0.272 0.000 0.923 337 K N -0.148 120.418 120.400 0.277 0.000 2.393 337 K HA 0.064 4.389 4.320 0.007 0.000 0.193 337 K C 1.026 177.721 176.600 0.159 0.000 1.026 337 K CA 0.143 56.573 56.287 0.239 0.000 1.064 337 K CB 0.048 32.752 32.500 0.341 0.000 0.833 337 K HN 0.366 nan 8.250 nan 0.000 0.521 338 S N 2.111 117.914 115.700 0.173 0.000 2.563 338 S HA 0.026 4.501 4.470 0.007 0.000 0.294 338 S C -1.817 172.788 174.600 0.008 0.000 1.279 338 S CA -1.224 57.060 58.200 0.140 0.000 1.069 338 S CB 0.663 63.959 63.200 0.160 0.000 0.828 338 S HN -0.051 nan 8.310 nan 0.000 0.497 339 P HA -0.092 nan 4.420 nan 0.000 0.223 339 P C 0.906 178.167 177.300 -0.065 0.000 1.144 339 P CA 1.028 64.115 63.100 -0.021 0.000 0.783 339 P CB 0.106 31.810 31.700 0.007 0.000 0.771 340 K N -1.236 119.113 120.400 -0.085 0.000 2.211 340 K HA -0.128 4.197 4.320 0.007 0.000 0.204 340 K C 1.875 178.254 176.600 -0.368 0.000 1.047 340 K CA 1.201 57.397 56.287 -0.151 0.000 0.935 340 K CB -0.558 31.921 32.500 -0.035 0.000 0.728 340 K HN 0.187 nan 8.250 nan 0.000 0.452 341 M N 1.204 120.489 119.600 -0.525 0.000 2.358 341 M HA -0.095 4.390 4.480 0.007 0.000 0.264 341 M C 2.003 178.037 176.300 -0.443 0.000 1.064 341 M CA 1.237 56.112 55.300 -0.709 0.000 1.093 341 M CB -0.226 31.975 32.600 -0.664 0.000 1.401 341 M HN -0.068 nan 8.290 nan 0.000 0.440 342 S N -0.126 115.485 115.700 -0.148 0.000 2.359 342 S HA -0.145 4.330 4.470 0.007 0.000 0.223 342 S C 1.921 176.532 174.600 0.018 0.000 1.039 342 S CA 1.547 59.766 58.200 0.031 0.000 1.042 342 S CB -0.505 62.696 63.200 0.001 0.000 0.915 342 S HN 0.692 nan 8.310 nan 0.000 0.439 343 A N 0.400 123.194 122.820 -0.043 0.000 2.014 343 A HA 0.032 4.356 4.320 0.007 0.000 0.218 343 A C 2.219 179.792 177.584 -0.019 0.000 1.163 343 A CA 1.090 53.122 52.037 -0.010 0.000 0.652 343 A CB -0.578 18.418 19.000 -0.007 0.000 0.808 343 A HN 0.377 nan 8.150 nan 0.000 0.449 344 V N -1.722 118.113 119.914 -0.131 0.000 2.295 344 V HA -0.308 3.816 4.120 0.007 0.000 0.246 344 V C 2.264 178.315 176.094 -0.071 0.000 1.049 344 V CA 1.919 64.130 62.300 -0.150 0.000 1.024 344 V CB -1.134 30.492 31.823 -0.328 0.000 0.648 344 V HN 0.827 nan 8.190 nan 0.000 0.447 345 W N 0.465 121.771 121.300 0.010 0.000 2.358 345 W HA -0.042 4.622 4.660 0.007 0.000 0.303 345 W C 2.574 179.095 176.519 0.003 0.000 1.208 345 W CA 0.820 58.183 57.345 0.030 0.000 1.274 345 W CB -0.925 28.571 29.460 0.060 0.000 1.138 345 W HN 0.293 nan 8.180 nan 0.000 0.515 346 G N 0.591 109.521 108.800 0.218 0.000 2.440 346 G HA2 -0.222 3.742 3.960 0.007 0.000 0.218 346 G HA3 -0.222 3.742 3.960 0.007 0.000 0.218 346 G C 1.703 176.656 174.900 0.089 0.000 1.154 346 G CA 1.280 46.455 45.100 0.125 0.000 0.767 346 G HN 0.407 nan 8.290 nan 0.000 0.552 347 G N 0.228 109.082 108.800 0.089 0.000 2.421 347 G HA2 -0.121 3.844 3.960 0.007 0.000 0.216 347 G HA3 -0.121 3.844 3.960 0.007 0.000 0.216 347 G C 1.773 176.617 174.900 -0.093 0.000 1.171 347 G CA 1.204 46.371 45.100 0.112 0.000 0.775 347 G HN 0.325 nan 8.290 nan 0.000 0.543 348 V N 1.163 121.022 119.914 -0.091 0.000 2.358 348 V HA -0.117 4.008 4.120 0.007 0.000 0.246 348 V C 2.484 178.518 176.094 -0.100 0.000 1.047 348 V CA 1.979 64.187 62.300 -0.153 0.000 1.035 348 V CB -0.323 31.347 31.823 -0.255 0.000 0.658 348 V HN 0.269 nan 8.190 nan 0.000 0.452 349 D N 0.560 120.953 120.400 -0.011 0.000 2.178 349 D HA -0.097 4.547 4.640 0.007 0.000 0.202 349 D C 2.179 178.391 176.300 -0.147 0.000 0.974 349 D CA 1.518 55.514 54.000 -0.006 0.000 0.841 349 D CB -0.283 40.554 40.800 0.061 0.000 0.953 349 D HN 0.488 nan 8.370 nan 0.000 0.478 350 G N 0.916 109.544 108.800 -0.287 0.000 2.402 350 G HA2 -0.174 3.791 3.960 0.007 0.000 0.216 350 G HA3 -0.174 3.791 3.960 0.007 0.000 0.216 350 G C 1.735 176.039 174.900 -0.994 0.000 1.162 350 G CA 1.088 45.875 45.100 -0.521 0.000 0.777 350 G HN 0.366 nan 8.290 nan 0.000 0.539 351 A N 0.759 122.829 122.820 -1.250 0.000 1.902 351 A HA 0.060 4.385 4.320 0.007 0.000 0.217 351 A C 2.390 179.741 177.584 -0.388 0.000 1.181 351 A CA 1.259 52.790 52.037 -0.843 0.000 0.623 351 A CB -0.358 18.267 19.000 -0.625 0.000 0.818 351 A HN 0.368 nan 8.150 nan 0.000 0.443 352 I N 0.161 120.594 120.570 -0.228 0.000 2.286 352 I HA -0.256 3.919 4.170 0.007 0.000 0.248 352 I C 2.056 178.098 176.117 -0.125 0.000 1.115 352 I CA 1.050 62.307 61.300 -0.071 0.000 1.392 352 I CB -0.426 37.633 38.000 0.098 0.000 1.065 352 I HN 0.291 nan 8.210 nan 0.000 0.418 353 N N 0.886 119.507 118.700 -0.132 0.000 2.120 353 N HA -0.182 4.563 4.740 0.007 0.000 0.188 353 N C 1.707 177.153 175.510 -0.108 0.000 1.024 353 N CA 1.348 54.345 53.050 -0.089 0.000 0.852 353 N CB -0.260 38.191 38.487 -0.061 0.000 1.003 353 N HN 0.468 nan 8.380 nan 0.000 0.424 354 E N 0.338 120.459 120.200 -0.131 0.000 2.107 354 E HA -0.034 4.320 4.350 0.007 0.000 0.191 354 E C 2.012 178.507 176.600 -0.176 0.000 0.982 354 E CA 0.488 56.828 56.400 -0.101 0.000 0.809 354 E CB -0.094 29.589 29.700 -0.028 0.000 0.756 354 E HN 0.335 nan 8.360 nan 0.000 0.459 355 I N 1.226 121.634 120.570 -0.269 0.000 2.286 355 I HA -0.271 3.903 4.170 0.007 0.000 0.248 355 I C 2.259 178.089 176.117 -0.479 0.000 1.115 355 I CA 1.033 62.073 61.300 -0.433 0.000 1.392 355 I CB -0.109 37.485 38.000 -0.677 0.000 1.065 355 I HN 0.088 nan 8.210 nan 0.000 0.418 356 L N 0.120 121.114 121.223 -0.381 0.000 2.376 356 L HA -0.155 4.190 4.340 0.007 0.000 0.219 356 L C 2.322 179.095 176.870 -0.162 0.000 1.133 356 L CA 0.482 55.136 54.840 -0.310 0.000 0.816 356 L CB -0.404 41.563 42.059 -0.154 0.000 0.933 356 L HN 0.314 nan 8.230 nan 0.000 0.449 357 Q N -0.482 119.238 119.800 -0.134 0.000 2.364 357 Q HA -0.124 4.221 4.340 0.007 0.000 0.207 357 Q C 0.170 176.130 176.000 -0.066 0.000 0.970 357 Q CA 0.987 56.749 55.803 -0.069 0.000 0.888 357 Q CB -0.126 28.579 28.738 -0.054 0.000 0.951 357 Q HN 0.388 nan 8.270 nan 0.000 0.469 358 D N -1.591 118.735 120.400 -0.123 0.000 3.595 358 D HA 0.069 4.714 4.640 0.007 0.000 0.253 358 D C -2.156 174.044 176.300 -0.166 0.000 1.395 358 D CA -0.729 53.214 54.000 -0.096 0.000 0.820 358 D CB 0.606 41.364 40.800 -0.070 0.000 1.431 358 D HN -0.154 nan 8.370 nan 0.000 0.690 359 P HA -0.156 nan 4.420 nan 0.000 0.218 359 P C 1.232 178.411 177.300 -0.202 0.000 1.149 359 P CA 1.032 63.870 63.100 -0.436 0.000 0.817 359 P CB 0.504 31.746 31.700 -0.762 0.000 0.785 360 Q N -0.522 119.255 119.800 -0.039 0.000 2.311 360 Q HA 0.010 4.355 4.340 0.007 0.000 0.203 360 Q C 1.385 177.375 176.000 -0.017 0.000 0.954 360 Q CA 1.052 56.867 55.803 0.020 0.000 0.885 360 Q CB -0.466 28.315 28.738 0.071 0.000 0.963 360 Q HN 0.352 nan 8.270 nan 0.000 0.471 361 N N -0.878 117.797 118.700 -0.042 0.000 2.171 361 N HA 0.236 4.980 4.740 0.007 0.000 0.212 361 N C -0.461 175.012 175.510 -0.062 0.000 1.184 361 N CA 0.234 53.261 53.050 -0.039 0.000 0.888 361 N CB 0.705 39.178 38.487 -0.024 0.000 1.038 361 N HN 0.054 nan 8.380 nan 0.000 0.517 362 A N 1.047 123.803 122.820 -0.106 0.000 2.445 362 A HA 0.080 4.405 4.320 0.007 0.000 0.242 362 A C 0.135 177.666 177.584 -0.088 0.000 1.075 362 A CA 0.004 51.970 52.037 -0.119 0.000 0.777 362 A CB 0.181 19.063 19.000 -0.198 0.000 1.013 362 A HN 0.064 nan 8.150 nan 0.000 0.493 363 D N 2.111 122.468 120.400 -0.072 0.000 2.483 363 D HA 0.255 4.899 4.640 0.007 0.000 0.220 363 D C 0.831 177.094 176.300 -0.062 0.000 1.173 363 D CA -0.123 53.845 54.000 -0.053 0.000 0.964 363 D CB -0.386 40.390 40.800 -0.040 0.000 1.046 363 D HN 0.396 nan 8.370 nan 0.000 0.517 364 I N 1.760 122.293 120.570 -0.062 0.000 2.286 364 I HA -0.197 3.977 4.170 0.007 0.000 0.248 364 I C 2.227 178.300 176.117 -0.073 0.000 1.115 364 I CA 0.827 62.081 61.300 -0.076 0.000 1.392 364 I CB -0.010 37.982 38.000 -0.013 0.000 1.065 364 I HN 0.469 nan 8.210 nan 0.000 0.418 365 E N 1.104 121.281 120.200 -0.037 0.000 2.058 365 E HA -0.215 4.139 4.350 0.007 0.000 0.194 365 E C 2.271 178.847 176.600 -0.040 0.000 0.997 365 E CA 1.600 57.981 56.400 -0.032 0.000 0.801 365 E CB -0.279 29.412 29.700 -0.015 0.000 0.746 365 E HN 0.480 nan 8.360 nan 0.000 0.450 366 G N 0.776 109.554 108.800 -0.036 0.000 2.403 366 G HA2 -0.191 3.774 3.960 0.007 0.000 0.216 366 G HA3 -0.191 3.774 3.960 0.007 0.000 0.216 366 G C 1.594 176.478 174.900 -0.028 0.000 1.154 366 G CA 0.725 45.806 45.100 -0.032 0.000 0.784 366 G HN 0.253 nan 8.290 nan 0.000 0.538 367 I N 0.377 120.931 120.570 -0.027 0.000 2.163 367 I HA -0.167 4.007 4.170 0.007 0.000 0.243 367 I C 2.722 178.875 176.117 0.060 0.000 1.085 367 I CA 0.819 62.136 61.300 0.028 0.000 1.347 367 I CB -0.188 37.799 38.000 -0.021 0.000 1.044 367 I HN 0.127 nan 8.210 nan 0.000 0.408 368 L N 0.370 121.554 121.223 -0.065 0.000 2.046 368 L HA -0.225 4.120 4.340 0.007 0.000 0.208 368 L C 2.636 179.490 176.870 -0.027 0.000 1.077 368 L CA 1.430 56.204 54.840 -0.110 0.000 0.747 368 L CB -0.634 41.293 42.059 -0.221 0.000 0.896 368 L HN 0.198 nan 8.230 nan 0.000 0.432 369 K N 0.336 120.718 120.400 -0.030 0.000 2.063 369 K HA -0.265 4.060 4.320 0.007 0.000 0.208 369 K C 2.099 178.679 176.600 -0.033 0.000 1.048 369 K CA 1.502 57.774 56.287 -0.025 0.000 0.928 369 K CB -0.294 32.189 32.500 -0.028 0.000 0.713 369 K HN 0.270 nan 8.250 nan 0.000 0.442 370 K N 0.537 120.907 120.400 -0.049 0.000 2.063 370 K HA -0.192 4.133 4.320 0.007 0.000 0.208 370 K C 1.794 178.258 176.600 -0.226 0.000 1.048 370 K CA 1.561 57.757 56.287 -0.151 0.000 0.928 370 K CB -0.118 32.259 32.500 -0.204 0.000 0.713 370 K HN 0.126 nan 8.250 nan 0.000 0.442 371 Y N 0.597 120.851 120.300 -0.076 0.000 2.490 371 Y HA -0.054 4.501 4.550 0.007 0.000 0.285 371 Y C 2.465 178.334 175.900 -0.052 0.000 1.117 371 Y CA 0.953 59.011 58.100 -0.069 0.000 1.262 371 Y CB -0.011 38.390 38.460 -0.098 0.000 1.043 371 Y HN 0.266 nan 8.280 nan 0.000 0.553 372 Q N 0.316 120.156 119.800 0.066 0.000 2.096 372 Q HA -0.221 4.124 4.340 0.007 0.000 0.204 372 Q C 1.916 177.931 176.000 0.026 0.000 0.982 372 Q CA 1.876 57.705 55.803 0.043 0.000 0.850 372 Q CB -0.103 28.648 28.738 0.023 0.000 0.901 372 Q HN 0.243 nan 8.270 nan 0.000 0.422 373 Q N 0.232 120.025 119.800 -0.012 0.000 2.123 373 Q HA -0.115 4.230 4.340 0.007 0.000 0.199 373 Q C 1.918 177.900 176.000 -0.031 0.000 0.966 373 Q CA 1.528 57.316 55.803 -0.025 0.000 0.845 373 Q CB -0.022 28.685 28.738 -0.051 0.000 0.907 373 Q HN 0.642 nan 8.270 nan 0.000 0.439 374 E N 0.229 120.394 120.200 -0.059 0.000 2.106 374 E HA -0.107 4.247 4.350 0.007 0.000 0.192 374 E C 2.118 178.723 176.600 0.008 0.000 0.984 374 E CA 0.620 56.989 56.400 -0.052 0.000 0.806 374 E CB -0.076 29.562 29.700 -0.103 0.000 0.750 374 E HN 0.331 nan 8.360 nan 0.000 0.458 375 I N 1.172 121.766 120.570 0.041 0.000 2.179 375 I HA -0.281 3.893 4.170 0.007 0.000 0.242 375 I C 2.437 178.583 176.117 0.047 0.000 1.088 375 I CA 0.993 62.325 61.300 0.053 0.000 1.357 375 I CB -0.244 37.799 38.000 0.072 0.000 1.051 375 I HN 0.099 nan 8.210 nan 0.000 0.409 376 L N 0.730 121.981 121.223 0.047 0.000 2.127 376 L HA -0.234 4.110 4.340 0.007 0.000 0.211 376 L C 1.979 178.866 176.870 0.029 0.000 1.089 376 L CA 1.222 56.090 54.840 0.047 0.000 0.757 376 L CB -0.592 41.489 42.059 0.038 0.000 0.899 376 L HN 0.392 nan 8.230 nan 0.000 0.434 377 N N -0.445 118.263 118.700 0.013 0.000 2.415 377 N HA -0.059 4.685 4.740 0.007 0.000 0.176 377 N C 1.122 176.636 175.510 0.006 0.000 1.042 377 N CA 0.638 53.690 53.050 0.005 0.000 0.902 377 N CB -0.087 38.393 38.487 -0.011 0.000 0.986 377 N HN 0.367 nan 8.380 nan 0.000 0.447 378 N N 0.071 118.778 118.700 0.011 0.000 2.220 378 N HA 0.089 4.834 4.740 0.007 0.000 0.195 378 N C 0.325 175.839 175.510 0.008 0.000 1.123 378 N CA -0.075 52.978 53.050 0.006 0.000 0.874 378 N CB 0.428 38.919 38.487 0.006 0.000 0.995 378 N HN 0.202 nan 8.380 nan 0.000 0.498 379 M N 1.372 120.984 119.600 0.020 0.000 2.284 379 M HA -0.046 4.439 4.480 0.007 0.000 0.351 379 M C -0.037 176.278 176.300 0.025 0.000 1.443 379 M CA 0.947 56.262 55.300 0.025 0.000 1.031 379 M CB 0.358 32.995 32.600 0.062 0.000 1.893 379 M HN 0.029 nan 8.290 nan 0.000 0.456 380 Q N 0.000 119.809 119.800 0.016 0.000 2.315 380 Q HA 0.000 4.344 4.340 0.007 0.000 0.214 380 Q CA 0.000 55.818 55.803 0.025 0.000 1.022 380 Q CB 0.000 28.744 28.738 0.011 0.000 1.108 380 Q HN 0.000 nan 8.270 nan 0.000 0.481