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 1z7h_1_A DATA FIRST_RESID 2 DATA SEQUENCE PITINNFRYS DPVNNDTIIM MEPPYCKGLD IYYKAFKITD RIWIVPERYE DATA SEQUENCE FGTKPEDFNP PSSLIEGASE YYDPNYLRTD SDKDRFLQTM VKLFNRIKNN DATA SEQUENCE VAGEALLDKI INAIPYLGNS YSLLDKFDTN SNSVSFNLLE QDPSGATTKS DATA SEQUENCE AMLTNLIIFG PGPVLNKNEV RGIVLRVDNK NYFPCRDGFG SIMQMAFCPE DATA SEQUENCE YVPTFDNVIE NITSLTIGKS KYFQDPALLL MHELIHVLHG LYGMQVSSHE DATA SEQUENCE IIPSKQEIYM QHTYPISAEE LFTFGGQDAN LISIDIKNDL YEKTLNDYKA DATA SEQUENCE IANKLSQVTS CNDPNIDIDS YKQIYQQKYQ FDKDSNGQYI VNEDKFQILY DATA SEQUENCE NSIMYGFTEV ELGKKFNIKT RLSYFSMNHD PVKIPNLLDD TIYNDTEGFN DATA SEQUENCE IESKDLKSEY KGQNMRVNTN AFRNVD VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 P HA 0.000 nan 4.420 nan 0.000 0.216 2 P C 0.000 177.291 177.300 -0.014 0.000 1.155 2 P CA 0.000 63.093 63.100 -0.012 0.000 0.800 2 P CB 0.000 31.692 31.700 -0.013 0.000 0.726 3 I N 1.397 121.962 120.570 -0.009 0.000 2.618 3 I HA 0.186 4.357 4.170 0.001 0.000 0.284 3 I C 0.206 176.315 176.117 -0.014 0.000 1.146 3 I CA 0.847 62.142 61.300 -0.009 0.000 1.425 3 I CB 0.638 38.643 38.000 0.007 0.000 1.383 3 I HN 0.305 nan 8.210 nan 0.000 0.562 4 T N 6.872 121.409 114.554 -0.028 0.000 2.829 4 T HA 0.492 4.842 4.350 0.001 0.000 0.280 4 T C -0.148 174.516 174.700 -0.060 0.000 0.999 4 T CA -0.453 61.622 62.100 -0.041 0.000 0.983 4 T CB 1.387 70.225 68.868 -0.050 0.000 0.968 4 T HN 0.163 nan 8.240 nan 0.000 0.446 5 I N 3.828 124.358 120.570 -0.066 0.000 2.312 5 I HA 0.281 4.451 4.170 0.001 0.000 0.290 5 I C 0.719 176.725 176.117 -0.185 0.000 1.008 5 I CA -0.801 60.437 61.300 -0.104 0.000 1.226 5 I CB 0.341 38.314 38.000 -0.045 0.000 1.371 5 I HN 0.637 nan 8.210 nan 0.000 0.468 6 N N 5.741 124.289 118.700 -0.254 0.000 2.371 6 N HA 0.163 4.903 4.740 0.001 0.000 0.243 6 N C -0.150 174.908 175.510 -0.752 0.000 1.287 6 N CA -0.092 52.725 53.050 -0.388 0.000 0.911 6 N CB 0.743 39.074 38.487 -0.261 0.000 1.142 6 N HN 0.507 nan 8.380 nan 0.000 0.451 7 N N 0.493 118.720 118.700 -0.789 0.000 2.238 7 N HA 0.554 5.295 4.740 0.001 0.000 0.302 7 N C -1.482 173.564 175.510 -0.775 0.000 1.072 7 N CA -0.281 52.307 53.050 -0.771 0.000 0.792 7 N CB 1.774 40.075 38.487 -0.310 0.000 1.425 7 N HN 0.390 nan 8.380 nan 0.000 0.478 8 F N -1.443 118.519 119.950 0.020 0.000 2.829 8 F HA 0.477 5.003 4.527 -0.000 0.000 0.319 8 F C -1.095 174.715 175.800 0.016 0.000 1.153 8 F CA -1.210 56.827 58.000 0.061 0.000 0.912 8 F CB 0.567 39.675 39.000 0.181 0.000 1.292 8 F HN 0.053 nan 8.300 nan 0.000 0.447 9 R N 0.640 121.336 120.500 0.327 0.000 2.664 9 R HA 0.305 4.645 4.340 0.001 0.000 0.286 9 R C 0.222 176.634 176.300 0.187 0.000 0.967 9 R CA -0.912 55.306 56.100 0.196 0.000 0.933 9 R CB 1.137 31.530 30.300 0.155 0.000 1.146 9 R HN 0.960 nan 8.270 nan 0.000 0.468 10 Y N 2.001 122.291 120.300 -0.016 0.000 2.193 10 Y HA -0.296 4.254 4.550 0.001 0.000 0.285 10 Y C 2.000 178.047 175.900 0.245 0.000 1.166 10 Y CA 2.627 60.755 58.100 0.046 0.000 1.181 10 Y CB 0.114 38.577 38.460 0.005 0.000 0.976 10 Y HN 0.674 nan 8.280 nan 0.000 0.520 11 S N -1.113 114.689 115.700 0.170 0.000 2.515 11 S HA -0.047 4.423 4.470 0.001 0.000 0.231 11 S C 0.333 174.970 174.600 0.062 0.000 0.987 11 S CA 0.257 58.513 58.200 0.093 0.000 0.936 11 S CB -0.490 62.782 63.200 0.120 0.000 0.766 11 S HN 0.276 nan 8.310 nan 0.000 0.528 12 D N 4.261 124.729 120.400 0.112 0.000 2.423 12 D HA 0.228 4.868 4.640 0.001 0.000 0.238 12 D C -2.145 174.171 176.300 0.025 0.000 1.142 12 D CA -1.237 52.822 54.000 0.098 0.000 0.884 12 D CB 0.355 41.260 40.800 0.174 0.000 1.199 12 D HN 0.255 nan 8.370 nan 0.000 0.438 13 P HA 0.030 nan 4.420 nan 0.000 0.277 13 P C -0.131 177.133 177.300 -0.060 0.000 1.240 13 P CA -0.564 62.515 63.100 -0.036 0.000 0.798 13 P CB 0.725 32.415 31.700 -0.017 0.000 0.979 14 V N -0.187 119.668 119.914 -0.098 0.000 2.872 14 V HA 0.106 4.227 4.120 0.001 0.000 0.307 14 V C 0.962 177.024 176.094 -0.052 0.000 1.072 14 V CA 0.293 62.528 62.300 -0.109 0.000 1.148 14 V CB -0.519 31.231 31.823 -0.122 0.000 0.954 14 V HN 0.829 nan 8.190 nan 0.000 0.490 15 N N 0.871 119.553 118.700 -0.029 0.000 2.232 15 N HA 0.105 4.846 4.740 0.001 0.000 0.240 15 N C 0.216 175.737 175.510 0.019 0.000 1.307 15 N CA -0.075 52.976 53.050 0.002 0.000 0.859 15 N CB 0.195 38.696 38.487 0.024 0.000 1.260 15 N HN 0.727 nan 8.380 nan 0.000 0.501 16 N N 0.857 119.566 118.700 0.015 0.000 2.713 16 N HA -0.220 4.520 4.740 0.001 0.000 0.251 16 N C -0.272 175.291 175.510 0.089 0.000 1.117 16 N CA 1.982 55.054 53.050 0.037 0.000 0.770 16 N CB -0.858 37.640 38.487 0.019 0.000 1.137 16 N HN 0.716 nan 8.380 nan 0.000 0.566 17 D N -1.739 118.730 120.400 0.116 0.000 3.001 17 D HA 0.104 4.744 4.640 0.001 0.000 0.183 17 D C 1.565 177.983 176.300 0.196 0.000 1.502 17 D CA 1.531 55.618 54.000 0.146 0.000 1.490 17 D CB -0.435 40.415 40.800 0.084 0.000 1.274 17 D HN 0.118 nan 8.370 nan 0.000 0.269 18 T N -1.245 113.385 114.554 0.126 0.000 3.037 18 T HA 0.354 4.704 4.350 0.001 0.000 0.251 18 T C 0.861 175.603 174.700 0.070 0.000 1.079 18 T CA 0.007 62.158 62.100 0.085 0.000 1.067 18 T CB 0.316 69.292 68.868 0.179 0.000 0.948 18 T HN 0.173 nan 8.240 nan 0.000 0.496 19 I N 2.533 123.123 120.570 0.034 0.000 2.499 19 I HA 0.614 4.784 4.170 0.001 0.000 0.288 19 I C -0.698 175.334 176.117 -0.141 0.000 1.048 19 I CA -1.499 59.668 61.300 -0.221 0.000 1.062 19 I CB 2.124 39.944 38.000 -0.300 0.000 1.238 19 I HN 0.298 nan 8.210 nan 0.000 0.426 20 I N 1.785 122.227 120.570 -0.214 0.000 3.263 20 I HA 0.559 4.730 4.170 0.001 0.000 0.314 20 I C -1.511 174.470 176.117 -0.227 0.000 1.269 20 I CA -1.123 60.072 61.300 -0.174 0.000 0.942 20 I CB 2.469 40.392 38.000 -0.127 0.000 1.305 20 I HN 0.270 nan 8.210 nan 0.000 0.474 21 M N 4.008 123.510 119.600 -0.163 0.000 2.088 21 M HA 0.434 4.914 4.480 0.001 0.000 0.346 21 M C -0.622 175.675 176.300 -0.004 0.000 1.111 21 M CA -0.278 54.958 55.300 -0.106 0.000 1.017 21 M CB 1.001 33.506 32.600 -0.157 0.000 1.568 21 M HN 0.701 nan 8.290 nan 0.000 0.445 22 M N 3.140 122.737 119.600 -0.005 0.000 2.336 22 M HA 0.331 4.811 4.480 0.001 0.000 0.342 22 M C -0.436 175.904 176.300 0.068 0.000 1.128 22 M CA -0.247 55.024 55.300 -0.048 0.000 1.016 22 M CB 1.565 33.877 32.600 -0.480 0.000 1.665 22 M HN 0.709 nan 8.290 nan 0.000 0.445 23 E N 7.499 127.718 120.200 0.031 0.000 2.014 23 E HA 0.390 4.740 4.350 0.001 0.000 0.275 23 E C -2.391 174.189 176.600 -0.033 0.000 0.997 23 E CA -2.059 54.215 56.400 -0.210 0.000 0.804 23 E CB 0.820 30.236 29.700 -0.473 0.000 1.090 23 E HN 0.395 nan 8.360 nan 0.000 0.401 24 P HA 0.004 nan 4.420 nan 0.000 0.268 24 P C -2.259 175.037 177.300 -0.007 0.000 1.208 24 P CA -1.018 62.149 63.100 0.111 0.000 0.777 24 P CB 0.530 32.499 31.700 0.448 0.000 0.875 25 P HA -0.202 nan 4.420 nan 0.000 0.219 25 P C 1.061 178.207 177.300 -0.257 0.000 1.158 25 P CA 1.906 64.879 63.100 -0.212 0.000 0.895 25 P CB -0.488 30.993 31.700 -0.365 0.000 0.792 26 Y N -2.343 117.795 120.300 -0.271 0.000 2.578 26 Y HA -0.018 4.533 4.550 0.001 0.000 0.297 26 Y C 1.682 177.551 175.900 -0.052 0.000 1.176 26 Y CA -0.139 57.827 58.100 -0.224 0.000 1.315 26 Y CB -0.990 37.208 38.460 -0.437 0.000 1.031 26 Y HN 0.037 nan 8.280 nan 0.000 0.524 27 C N -0.428 118.935 119.300 0.104 0.000 3.000 27 C HA 0.159 4.619 4.460 0.001 0.000 0.286 27 C C 1.030 176.010 174.990 -0.017 0.000 1.343 27 C CA -1.087 57.976 59.018 0.074 0.000 1.742 27 C CB -1.268 26.517 27.740 0.075 0.000 2.200 27 C HN 0.209 nan 8.230 nan 0.000 0.621 28 K N 1.193 121.588 120.400 -0.008 0.000 2.491 28 K HA 0.250 4.570 4.320 0.001 0.000 0.279 28 K C 1.370 177.954 176.600 -0.027 0.000 1.026 28 K CA 1.459 57.730 56.287 -0.026 0.000 1.070 28 K CB -0.064 32.427 32.500 -0.014 0.000 0.887 28 K HN 0.565 nan 8.250 nan 0.000 0.481 29 G N 3.470 112.245 108.800 -0.042 0.000 2.212 29 G HA2 -0.280 3.680 3.960 0.001 0.000 0.266 29 G HA3 -0.280 3.680 3.960 0.001 0.000 0.266 29 G C 0.602 175.480 174.900 -0.038 0.000 0.978 29 G CA 0.545 45.627 45.100 -0.030 0.000 0.632 29 G HN 0.609 nan 8.290 nan 0.000 0.537 30 L N 0.210 121.396 121.223 -0.061 0.000 2.558 30 L HA 0.216 4.556 4.340 0.001 0.000 0.225 30 L C 0.704 177.516 176.870 -0.098 0.000 1.128 30 L CA 0.486 55.291 54.840 -0.059 0.000 0.868 30 L CB -0.209 41.826 42.059 -0.039 0.000 1.006 30 L HN 0.158 nan 8.230 nan 0.000 0.454 31 D N 1.717 122.011 120.400 -0.175 0.000 2.737 31 D HA -0.172 4.468 4.640 0.001 0.000 0.238 31 D C -0.270 175.869 176.300 -0.269 0.000 1.157 31 D CA 0.916 54.786 54.000 -0.217 0.000 0.694 31 D CB -0.870 39.954 40.800 0.040 0.000 1.021 31 D HN 0.303 nan 8.370 nan 0.000 0.420 32 I N 1.223 121.480 120.570 -0.520 0.000 2.439 32 I HA 0.262 4.433 4.170 0.001 0.000 0.285 32 I C -0.365 175.362 176.117 -0.650 0.000 1.021 32 I CA -0.789 60.267 61.300 -0.406 0.000 1.091 32 I CB 1.156 39.001 38.000 -0.259 0.000 1.242 32 I HN -0.134 nan 8.210 nan 0.000 0.439 33 Y N 5.263 125.333 120.300 -0.384 0.000 2.468 33 Y HA 0.628 5.179 4.550 0.001 0.000 0.342 33 Y C -0.773 174.811 175.900 -0.526 0.000 1.021 33 Y CA -0.935 56.960 58.100 -0.343 0.000 1.079 33 Y CB 1.568 39.920 38.460 -0.179 0.000 1.226 33 Y HN 0.292 nan 8.280 nan 0.000 0.460 34 Y N 0.006 120.388 120.300 0.138 0.000 2.512 34 Y HA 0.391 4.942 4.550 0.001 0.000 0.348 34 Y C -0.172 175.743 175.900 0.024 0.000 0.990 34 Y CA -1.780 56.375 58.100 0.093 0.000 1.033 34 Y CB 1.838 40.367 38.460 0.115 0.000 1.259 34 Y HN 0.416 nan 8.280 nan 0.000 0.461 35 K N 1.765 122.277 120.400 0.186 0.000 2.368 35 K HA 0.652 4.973 4.320 0.001 0.000 0.282 35 K C -0.856 175.717 176.600 -0.046 0.000 1.035 35 K CA 0.003 56.264 56.287 -0.044 0.000 0.973 35 K CB 0.265 32.694 32.500 -0.118 0.000 0.957 35 K HN 0.807 nan 8.250 nan 0.000 0.474 36 A N 4.033 126.668 122.820 -0.308 0.000 2.435 36 A HA 0.716 5.037 4.320 0.001 0.000 0.304 36 A C -1.613 175.771 177.584 -0.332 0.000 1.064 36 A CA -0.776 51.176 52.037 -0.142 0.000 0.727 36 A CB 0.725 19.622 19.000 -0.172 0.000 1.284 36 A HN 0.574 nan 8.150 nan 0.000 0.415 37 F N 0.613 120.615 119.950 0.087 0.000 2.518 37 F HA 0.480 5.007 4.527 0.000 0.000 0.323 37 F C 0.400 176.069 175.800 -0.217 0.000 1.129 37 F CA -0.653 57.185 58.000 -0.270 0.000 0.920 37 F CB 2.341 40.744 39.000 -0.994 0.000 1.160 37 F HN 0.556 nan 8.300 nan 0.000 0.440 38 K N 3.404 123.557 120.400 -0.412 0.000 2.220 38 K HA 0.226 4.546 4.320 0.001 0.000 0.283 38 K C 1.079 177.553 176.600 -0.209 0.000 1.098 38 K CA -0.126 55.626 56.287 -0.893 0.000 0.928 38 K CB 0.267 31.898 32.500 -1.448 0.000 1.214 38 K HN 0.748 nan 8.250 nan 0.000 0.442 39 I N 2.921 123.380 120.570 -0.185 0.000 2.286 39 I HA -0.157 4.013 4.170 0.001 0.000 0.248 39 I C 0.647 176.596 176.117 -0.279 0.000 1.115 39 I CA 1.514 62.704 61.300 -0.183 0.000 1.392 39 I CB 0.252 37.903 38.000 -0.581 0.000 1.065 39 I HN 0.689 nan 8.210 nan 0.000 0.418 40 T N -1.389 112.971 114.554 -0.325 0.000 2.749 40 T HA 0.160 4.511 4.350 0.001 0.000 0.310 40 T C -1.630 172.925 174.700 -0.241 0.000 1.496 40 T CA -0.889 61.074 62.100 -0.229 0.000 1.006 40 T CB 0.636 69.412 68.868 -0.154 0.000 1.457 40 T HN -0.085 nan 8.240 nan 0.000 0.497 41 D N 2.360 122.667 120.400 -0.154 0.000 2.525 41 D HA 0.156 4.796 4.640 0.001 0.000 0.235 41 D C 0.912 177.159 176.300 -0.089 0.000 1.137 41 D CA 0.671 54.599 54.000 -0.119 0.000 0.868 41 D CB 0.380 41.141 40.800 -0.066 0.000 1.180 41 D HN 0.520 nan 8.370 nan 0.000 0.465 42 R N 0.575 121.050 120.500 -0.041 0.000 3.994 42 R HA -0.201 4.140 4.340 0.001 0.000 0.403 42 R C -0.330 176.015 176.300 0.074 0.000 1.126 42 R CA 0.713 56.850 56.100 0.062 0.000 1.143 42 R CB -2.042 28.283 30.300 0.041 0.000 1.695 42 R HN 0.559 nan 8.270 nan 0.000 0.555 43 I N -0.112 120.405 120.570 -0.089 0.000 2.478 43 I HA 0.333 4.503 4.170 0.001 0.000 0.287 43 I C -0.327 175.641 176.117 -0.248 0.000 1.042 43 I CA -0.632 60.629 61.300 -0.065 0.000 1.067 43 I CB 1.405 39.355 38.000 -0.084 0.000 1.233 43 I HN -0.124 nan 8.210 nan 0.000 0.431 44 W N 6.468 127.751 121.300 -0.029 0.000 2.706 44 W HA 0.703 5.363 4.660 -0.000 0.000 0.346 44 W C -0.508 175.957 176.519 -0.091 0.000 1.071 44 W CA -0.453 56.850 57.345 -0.069 0.000 1.206 44 W CB 1.530 30.909 29.460 -0.135 0.000 1.413 44 W HN 0.127 nan 8.180 nan 0.000 0.542 45 I N 2.697 123.389 120.570 0.204 0.000 2.436 45 I HA 0.368 4.538 4.170 0.001 0.000 0.289 45 I C -0.901 175.341 176.117 0.209 0.000 1.010 45 I CA -1.160 60.240 61.300 0.167 0.000 1.098 45 I CB 1.566 39.668 38.000 0.169 0.000 1.266 45 I HN -0.066 nan 8.210 nan 0.000 0.434 46 V N 7.942 127.887 119.914 0.052 0.000 2.349 46 V HA 0.271 4.391 4.120 0.001 0.000 0.284 46 V C -2.260 173.912 176.094 0.128 0.000 1.014 46 V CA -1.540 60.784 62.300 0.039 0.000 0.826 46 V CB 1.480 33.109 31.823 -0.322 0.000 1.009 46 V HN 0.564 nan 8.190 nan 0.000 0.431 47 P HA 0.204 nan 4.420 nan 0.000 0.231 47 P C -0.242 176.952 177.300 -0.177 0.000 1.756 47 P CA 0.426 63.512 63.100 -0.023 0.000 0.990 47 P CB 0.054 31.808 31.700 0.090 0.000 1.973 48 E N 0.896 121.011 120.200 -0.143 0.000 2.393 48 E HA 0.363 4.713 4.350 0.001 0.000 0.273 48 E C -0.002 176.536 176.600 -0.104 0.000 0.918 48 E CA -0.976 55.319 56.400 -0.175 0.000 0.773 48 E CB 1.598 31.125 29.700 -0.289 0.000 1.275 48 E HN 0.039 nan 8.360 nan 0.000 0.451 49 R N 0.837 121.261 120.500 -0.125 0.000 2.590 49 R HA 0.080 4.420 4.340 0.001 0.000 0.274 49 R C -0.202 176.108 176.300 0.018 0.000 1.061 49 R CA -0.214 55.910 56.100 0.040 0.000 1.081 49 R CB -0.105 30.254 30.300 0.098 0.000 0.984 49 R HN 0.508 nan 8.270 nan 0.000 0.448 50 Y N 2.435 122.753 120.300 0.031 0.000 2.620 50 Y HA 0.018 4.569 4.550 0.001 0.000 0.352 50 Y C 0.508 176.367 175.900 -0.068 0.000 1.140 50 Y CA 0.283 58.316 58.100 -0.111 0.000 1.529 50 Y CB 0.144 38.632 38.460 0.047 0.000 1.321 50 Y HN 0.588 nan 8.280 nan 0.000 0.501 51 E N 4.466 124.444 120.200 -0.369 0.000 2.476 51 E HA 0.048 4.399 4.350 0.001 0.000 0.196 51 E C -0.729 175.718 176.600 -0.255 0.000 1.029 51 E CA -0.248 56.075 56.400 -0.128 0.000 0.896 51 E CB 0.187 29.746 29.700 -0.235 0.000 1.012 51 E HN 0.407 nan 8.360 nan 0.000 0.475 52 F N 1.600 121.402 119.950 -0.247 0.000 2.578 52 F HA 0.184 4.711 4.527 0.000 0.000 0.381 52 F C 1.700 177.478 175.800 -0.038 0.000 1.069 52 F CA 0.719 58.578 58.000 -0.236 0.000 1.231 52 F CB 0.390 39.094 39.000 -0.493 0.000 1.086 52 F HN 0.123 nan 8.300 nan 0.000 0.564 53 G N 1.801 110.659 108.800 0.097 0.000 2.221 53 G HA2 -0.189 3.772 3.960 0.001 0.000 0.265 53 G HA3 -0.189 3.772 3.960 0.001 0.000 0.265 53 G C 0.068 175.015 174.900 0.079 0.000 1.041 53 G CA 0.374 45.506 45.100 0.053 0.000 0.807 53 G HN 1.084 nan 8.290 nan 0.000 0.502 54 T N -3.606 111.003 114.554 0.091 0.000 2.864 54 T HA 0.788 5.139 4.350 0.001 0.000 0.289 54 T C -0.509 174.255 174.700 0.106 0.000 1.082 54 T CA -0.828 61.340 62.100 0.114 0.000 1.009 54 T CB 2.559 71.541 68.868 0.189 0.000 1.234 54 T HN 0.307 nan 8.240 nan 0.000 0.526 55 K N 0.746 121.221 120.400 0.126 0.000 2.318 55 K HA 0.447 4.767 4.320 0.001 0.000 0.249 55 K C -2.159 174.528 176.600 0.146 0.000 0.942 55 K CA -2.467 53.877 56.287 0.095 0.000 0.808 55 K CB 2.003 34.539 32.500 0.060 0.000 1.189 55 K HN 0.230 nan 8.250 nan 0.000 0.428 56 P HA -0.259 nan 4.420 nan 0.000 0.217 56 P C 0.803 178.164 177.300 0.101 0.000 1.151 56 P CA 1.382 64.497 63.100 0.024 0.000 0.849 56 P CB 0.308 31.991 31.700 -0.029 0.000 0.787 57 E N -0.731 119.522 120.200 0.087 0.000 2.285 57 E HA -0.158 4.193 4.350 0.001 0.000 0.194 57 E C 1.233 177.893 176.600 0.101 0.000 0.997 57 E CA 0.558 57.001 56.400 0.071 0.000 0.845 57 E CB -0.319 29.398 29.700 0.028 0.000 0.782 57 E HN 0.170 nan 8.360 nan 0.000 0.491 58 D N 0.030 120.520 120.400 0.151 0.000 2.263 58 D HA -0.159 4.482 4.640 0.001 0.000 0.208 58 D C 1.095 177.458 176.300 0.105 0.000 0.971 58 D CA 0.769 54.832 54.000 0.104 0.000 0.867 58 D CB -0.110 40.739 40.800 0.082 0.000 0.929 58 D HN 0.282 nan 8.370 nan 0.000 0.492 59 F N 0.736 120.711 119.950 0.042 0.000 2.661 59 F HA 0.036 4.564 4.527 0.001 0.000 0.298 59 F C 1.124 176.963 175.800 0.065 0.000 1.137 59 F CA 0.194 58.244 58.000 0.083 0.000 1.454 59 F CB -0.054 38.964 39.000 0.029 0.000 1.103 59 F HN -0.230 nan 8.300 nan 0.000 0.577 60 N N 0.666 119.421 118.700 0.092 0.000 2.509 60 N HA 0.221 4.962 4.740 0.001 0.000 0.287 60 N C -2.438 172.835 175.510 -0.395 0.000 1.121 60 N CA -1.454 51.546 53.050 -0.083 0.000 0.977 60 N CB 0.668 39.124 38.487 -0.053 0.000 1.167 60 N HN -0.194 nan 8.380 nan 0.000 0.476 61 P HA 0.050 nan 4.420 nan 0.000 0.267 61 P C -2.022 174.989 177.300 -0.482 0.000 1.201 61 P CA -0.437 62.192 63.100 -0.784 0.000 0.775 61 P CB -0.101 31.360 31.700 -0.399 0.000 0.854 62 P HA 0.050 nan 4.420 nan 0.000 0.274 62 P C -0.618 176.597 177.300 -0.141 0.000 1.260 62 P CA -0.197 62.770 63.100 -0.221 0.000 0.793 62 P CB 0.387 31.993 31.700 -0.157 0.000 1.048 63 S N 0.088 115.733 115.700 -0.092 0.000 3.355 63 S HA 0.088 4.559 4.470 0.001 0.000 0.293 63 S C 0.209 174.777 174.600 -0.054 0.000 1.197 63 S CA 0.257 58.418 58.200 -0.064 0.000 1.117 63 S CB -1.760 61.413 63.200 -0.046 0.000 1.587 63 S HN 0.483 nan 8.310 nan 0.000 0.536 64 S N 1.490 117.156 115.700 -0.058 0.000 3.477 64 S HA -0.171 4.299 4.470 0.001 0.000 0.426 64 S C 0.289 174.867 174.600 -0.035 0.000 0.874 64 S CA -0.232 57.944 58.200 -0.041 0.000 1.341 64 S CB -1.297 61.886 63.200 -0.029 0.000 0.917 64 S HN 0.718 nan 8.310 nan 0.000 0.607 65 L N 2.431 123.629 121.223 -0.041 0.000 2.621 65 L HA 0.023 4.364 4.340 0.001 0.000 0.313 65 L C 0.694 177.555 176.870 -0.015 0.000 1.277 65 L CA 1.069 55.894 54.840 -0.025 0.000 0.857 65 L CB 0.269 42.324 42.059 -0.006 0.000 1.093 65 L HN 0.522 nan 8.230 nan 0.000 0.527 66 I N 2.014 122.577 120.570 -0.013 0.000 2.938 66 I HA 0.015 4.186 4.170 0.001 0.000 0.285 66 I C 0.588 176.697 176.117 -0.014 0.000 1.182 66 I CA -0.200 61.090 61.300 -0.016 0.000 1.388 66 I CB 0.259 38.247 38.000 -0.021 0.000 1.390 66 I HN 0.591 nan 8.210 nan 0.000 0.600 67 E N 3.382 123.571 120.200 -0.018 0.000 1.858 67 E HA 0.207 4.557 4.350 0.001 0.000 0.278 67 E C 0.020 176.604 176.600 -0.027 0.000 1.172 67 E CA 0.066 56.455 56.400 -0.018 0.000 1.127 67 E CB -0.210 29.478 29.700 -0.021 0.000 1.084 67 E HN 0.668 nan 8.360 nan 0.000 0.455 68 G N 1.788 110.576 108.800 -0.019 0.000 3.948 68 G HA2 0.393 4.354 3.960 0.001 0.000 0.300 68 G HA3 0.393 4.354 3.960 0.001 0.000 0.300 68 G C -0.085 174.810 174.900 -0.008 0.000 1.318 68 G CA -0.215 44.867 45.100 -0.029 0.000 0.768 68 G HN 0.399 nan 8.290 nan 0.000 0.504 69 A N 1.192 124.010 122.820 -0.003 0.000 3.092 69 A HA 0.468 4.788 4.320 0.001 0.000 0.278 69 A C 1.557 179.148 177.584 0.011 0.000 1.956 69 A CA 0.752 52.800 52.037 0.019 0.000 1.501 69 A CB -0.395 18.614 19.000 0.015 0.000 0.977 69 A HN 1.174 nan 8.150 nan 0.000 0.607 70 S N 0.179 115.886 115.700 0.011 0.000 3.039 70 S HA 0.132 4.602 4.470 0.001 0.000 0.251 70 S C 0.345 174.941 174.600 -0.007 0.000 1.064 70 S CA -0.178 58.017 58.200 -0.008 0.000 0.822 70 S CB -0.164 63.013 63.200 -0.038 0.000 0.802 70 S HN 0.604 nan 8.310 nan 0.000 0.519 71 E N 1.346 121.545 120.200 -0.003 0.000 2.152 71 E HA 0.323 4.674 4.350 0.001 0.000 0.285 71 E C -1.636 174.951 176.600 -0.021 0.000 1.043 71 E CA -0.409 55.945 56.400 -0.077 0.000 0.839 71 E CB 0.764 30.412 29.700 -0.087 0.000 1.069 71 E HN 0.494 nan 8.360 nan 0.000 0.399 72 Y N 3.607 123.728 120.300 -0.298 0.000 2.361 72 Y HA 0.326 4.876 4.550 0.000 0.000 0.332 72 Y C -1.331 174.309 175.900 -0.434 0.000 1.101 72 Y CA -0.959 57.001 58.100 -0.234 0.000 1.137 72 Y CB 0.682 38.981 38.460 -0.269 0.000 1.207 72 Y HN 0.374 nan 8.280 nan 0.000 0.463 73 Y N 2.373 122.174 120.300 -0.832 0.000 2.598 73 Y HA 0.502 5.052 4.550 0.001 0.000 0.340 73 Y C -0.698 174.694 175.900 -0.846 0.000 1.038 73 Y CA -1.238 56.465 58.100 -0.662 0.000 1.100 73 Y CB 1.887 40.145 38.460 -0.336 0.000 1.281 73 Y HN 0.543 nan 8.280 nan 0.000 0.488 74 D N 0.904 121.150 120.400 -0.257 0.000 2.484 74 D HA 0.168 4.808 4.640 0.001 0.000 0.223 74 D C -2.616 173.730 176.300 0.076 0.000 1.350 74 D CA -1.132 52.787 54.000 -0.136 0.000 0.940 74 D CB 1.027 41.713 40.800 -0.190 0.000 1.525 74 D HN 0.117 nan 8.370 nan 0.000 0.504 75 P HA -0.033 nan 4.420 nan 0.000 0.221 75 P C 0.868 178.213 177.300 0.076 0.000 1.145 75 P CA 0.765 63.962 63.100 0.161 0.000 0.795 75 P CB 0.288 32.050 31.700 0.103 0.000 0.775 76 N N -2.347 116.400 118.700 0.078 0.000 2.336 76 N HA -0.036 4.704 4.740 0.001 0.000 0.189 76 N C 0.248 175.808 175.510 0.084 0.000 1.113 76 N CA -0.009 53.072 53.050 0.052 0.000 0.858 76 N CB -0.196 38.320 38.487 0.048 0.000 0.970 76 N HN 0.240 nan 8.380 nan 0.000 0.471 77 Y N 1.886 122.195 120.300 0.014 0.000 2.511 77 Y HA 0.065 4.615 4.550 0.001 0.000 0.332 77 Y C 1.114 177.005 175.900 -0.016 0.000 1.177 77 Y CA -0.165 57.950 58.100 0.026 0.000 1.422 77 Y CB 0.327 38.812 38.460 0.042 0.000 1.271 77 Y HN 0.035 nan 8.280 nan 0.000 0.550 78 L N 6.347 127.123 121.223 -0.745 0.000 3.713 78 L HA -0.346 3.994 4.340 0.001 0.000 0.499 78 L C 0.183 176.857 176.870 -0.328 0.000 1.281 78 L CA 0.379 54.841 54.840 -0.630 0.000 0.796 78 L CB -0.407 41.205 42.059 -0.745 0.000 1.535 78 L HN 0.789 nan 8.230 nan 0.000 0.851 79 R N -1.368 118.994 120.500 -0.230 0.000 2.492 79 R HA 0.197 4.538 4.340 0.001 0.000 0.219 79 R C 0.961 177.186 176.300 -0.126 0.000 0.886 79 R CA 1.041 57.049 56.100 -0.153 0.000 1.003 79 R CB 0.405 30.642 30.300 -0.104 0.000 1.345 79 R HN 0.586 nan 8.270 nan 0.000 0.631 80 T N -1.566 112.909 114.554 -0.132 0.000 2.944 80 T HA 0.279 4.629 4.350 0.001 0.000 0.284 80 T C 0.649 175.258 174.700 -0.153 0.000 1.010 80 T CA -0.546 61.496 62.100 -0.097 0.000 1.025 80 T CB 1.846 70.678 68.868 -0.059 0.000 1.079 80 T HN -0.239 nan 8.240 nan 0.000 0.516 81 D N 0.618 120.967 120.400 -0.086 0.000 2.144 81 D HA -0.029 4.611 4.640 0.001 0.000 0.199 81 D C 2.240 178.466 176.300 -0.123 0.000 0.984 81 D CA 1.246 55.187 54.000 -0.098 0.000 0.834 81 D CB -0.266 40.604 40.800 0.117 0.000 0.955 81 D HN 0.532 nan 8.370 nan 0.000 0.465 82 S N 0.216 115.881 115.700 -0.058 0.000 2.383 82 S HA -0.113 4.357 4.470 0.001 0.000 0.227 82 S C 1.355 175.914 174.600 -0.068 0.000 1.026 82 S CA 0.844 59.025 58.200 -0.033 0.000 0.981 82 S CB -0.099 63.098 63.200 -0.005 0.000 0.818 82 S HN 0.278 nan 8.310 nan 0.000 0.472 83 D N 1.424 121.755 120.400 -0.116 0.000 2.117 83 D HA -0.049 4.591 4.640 0.001 0.000 0.198 83 D C 1.865 178.060 176.300 -0.176 0.000 0.982 83 D CA 0.978 54.892 54.000 -0.143 0.000 0.828 83 D CB -0.143 40.526 40.800 -0.218 0.000 0.967 83 D HN 0.387 nan 8.370 nan 0.000 0.464 84 K N 0.462 120.673 120.400 -0.313 0.000 2.057 84 K HA -0.137 4.183 4.320 0.001 0.000 0.206 84 K C 1.801 178.270 176.600 -0.218 0.000 1.050 84 K CA 1.129 57.169 56.287 -0.411 0.000 0.935 84 K CB -0.065 31.840 32.500 -0.990 0.000 0.715 84 K HN 0.023 nan 8.250 nan 0.000 0.439 85 D N 0.872 121.160 120.400 -0.185 0.000 2.097 85 D HA -0.181 4.459 4.640 0.001 0.000 0.195 85 D C 2.009 178.329 176.300 0.033 0.000 0.989 85 D CA 1.205 55.208 54.000 0.005 0.000 0.827 85 D CB 0.108 40.951 40.800 0.072 0.000 0.966 85 D HN 0.051 nan 8.370 nan 0.000 0.456 86 R N -1.051 119.469 120.500 0.033 0.000 2.091 86 R HA -0.168 4.172 4.340 0.001 0.000 0.238 86 R C 2.237 178.596 176.300 0.098 0.000 1.136 86 R CA 1.392 57.528 56.100 0.060 0.000 0.959 86 R CB -0.681 29.654 30.300 0.059 0.000 0.856 86 R HN 0.285 nan 8.270 nan 0.000 0.437 87 F N 0.859 120.790 119.950 -0.031 0.000 2.095 87 F HA -0.209 4.318 4.527 0.000 0.000 0.298 87 F C 1.854 177.678 175.800 0.041 0.000 1.104 87 F CA 1.509 59.520 58.000 0.018 0.000 1.232 87 F CB -0.415 38.566 39.000 -0.032 0.000 0.987 87 F HN 0.130 nan 8.300 nan 0.000 0.475 88 L N 0.554 121.838 121.223 0.103 0.000 2.046 88 L HA -0.206 4.135 4.340 0.001 0.000 0.208 88 L C 2.292 179.153 176.870 -0.015 0.000 1.077 88 L CA 1.729 56.567 54.840 -0.003 0.000 0.747 88 L CB -0.957 41.051 42.059 -0.085 0.000 0.896 88 L HN 0.151 nan 8.230 nan 0.000 0.432 89 Q N -0.960 118.843 119.800 0.004 0.000 2.167 89 Q HA -0.114 4.226 4.340 0.001 0.000 0.202 89 Q C 2.162 178.154 176.000 -0.013 0.000 0.970 89 Q CA 1.936 57.745 55.803 0.009 0.000 0.855 89 Q CB -0.852 27.900 28.738 0.023 0.000 0.911 89 Q HN 0.524 nan 8.270 nan 0.000 0.438 90 T N 1.152 115.678 114.554 -0.046 0.000 2.777 90 T HA -0.060 4.290 4.350 0.001 0.000 0.266 90 T C 1.800 176.462 174.700 -0.063 0.000 1.040 90 T CA 0.954 63.017 62.100 -0.061 0.000 1.141 90 T CB -0.016 68.808 68.868 -0.074 0.000 0.868 90 T HN 0.115 nan 8.240 nan 0.000 0.444 91 M N 1.008 120.528 119.600 -0.134 0.000 2.159 91 M HA 0.002 4.483 4.480 0.001 0.000 0.263 91 M C 2.428 178.801 176.300 0.122 0.000 1.063 91 M CA 0.929 56.211 55.300 -0.030 0.000 1.110 91 M CB -1.393 31.126 32.600 -0.135 0.000 1.374 91 M HN 0.130 nan 8.290 nan 0.000 0.411 92 V N 0.146 120.088 119.914 0.047 0.000 2.427 92 V HA -0.249 3.871 4.120 0.001 0.000 0.248 92 V C 2.468 178.608 176.094 0.076 0.000 1.051 92 V CA 1.655 63.978 62.300 0.039 0.000 1.048 92 V CB -0.735 31.064 31.823 -0.039 0.000 0.666 92 V HN 0.467 nan 8.190 nan 0.000 0.456 93 K N -0.084 120.353 120.400 0.061 0.000 2.062 93 K HA -0.064 4.257 4.320 0.001 0.000 0.205 93 K C 2.126 178.797 176.600 0.118 0.000 1.051 93 K CA 1.183 57.518 56.287 0.081 0.000 0.941 93 K CB -0.129 32.414 32.500 0.073 0.000 0.719 93 K HN 0.366 nan 8.250 nan 0.000 0.440 94 L N -0.054 121.227 121.223 0.097 0.000 2.083 94 L HA -0.159 4.181 4.340 0.001 0.000 0.209 94 L C 2.225 179.106 176.870 0.017 0.000 1.083 94 L CA 1.155 56.031 54.840 0.060 0.000 0.752 94 L CB -0.408 41.649 42.059 -0.002 0.000 0.899 94 L HN 0.160 nan 8.230 nan 0.000 0.433 95 F N 0.424 120.358 119.950 -0.028 0.000 2.186 95 F HA -0.156 4.372 4.527 0.001 0.000 0.299 95 F C 2.525 178.323 175.800 -0.003 0.000 1.090 95 F CA 1.215 59.196 58.000 -0.031 0.000 1.307 95 F CB -0.310 38.660 39.000 -0.049 0.000 1.019 95 F HN 0.140 nan 8.300 nan 0.000 0.489 96 N N 0.012 118.812 118.700 0.168 0.000 2.188 96 N HA -0.172 4.569 4.740 0.001 0.000 0.184 96 N C 2.031 177.593 175.510 0.088 0.000 1.018 96 N CA 0.903 54.013 53.050 0.099 0.000 0.858 96 N CB -0.311 38.214 38.487 0.063 0.000 0.989 96 N HN 0.248 nan 8.380 nan 0.000 0.426 97 R N 1.153 121.715 120.500 0.103 0.000 2.081 97 R HA 0.034 4.374 4.340 0.001 0.000 0.235 97 R C 2.203 178.625 176.300 0.202 0.000 1.131 97 R CA 0.911 57.087 56.100 0.128 0.000 0.960 97 R CB -0.219 30.175 30.300 0.158 0.000 0.856 97 R HN 0.134 nan 8.270 nan 0.000 0.436 98 I N 0.978 121.625 120.570 0.129 0.000 2.202 98 I HA -0.270 3.900 4.170 0.001 0.000 0.242 98 I C 2.558 178.782 176.117 0.179 0.000 1.091 98 I CA 1.543 62.944 61.300 0.169 0.000 1.368 98 I CB -0.348 37.581 38.000 -0.119 0.000 1.058 98 I HN 0.274 nan 8.210 nan 0.000 0.410 99 K N 1.506 121.962 120.400 0.093 0.000 2.147 99 K HA -0.176 4.144 4.320 0.001 0.000 0.205 99 K C 1.434 178.056 176.600 0.037 0.000 1.049 99 K CA 1.755 58.083 56.287 0.068 0.000 0.936 99 K CB -0.279 32.263 32.500 0.070 0.000 0.722 99 K HN 0.421 nan 8.250 nan 0.000 0.446 100 N N 0.437 119.158 118.700 0.034 0.000 2.609 100 N HA -0.103 4.637 4.740 0.001 0.000 0.190 100 N C -0.294 175.166 175.510 -0.084 0.000 1.157 100 N CA 0.097 53.138 53.050 -0.015 0.000 0.918 100 N CB -0.051 38.431 38.487 -0.008 0.000 0.978 100 N HN 0.247 nan 8.380 nan 0.000 0.448 101 N N -0.250 118.374 118.700 -0.127 0.000 2.372 101 N HA 0.106 4.847 4.740 0.001 0.000 0.285 101 N C 1.132 176.538 175.510 -0.174 0.000 1.008 101 N CA -0.549 52.308 53.050 -0.323 0.000 0.880 101 N CB 1.510 39.415 38.487 -0.970 0.000 1.239 101 N HN -0.162 nan 8.380 nan 0.000 0.484 102 V N 1.834 121.664 119.914 -0.140 0.000 2.453 102 V HA -0.204 3.916 4.120 0.001 0.000 0.252 102 V C 1.841 177.932 176.094 -0.005 0.000 1.068 102 V CA 2.111 64.376 62.300 -0.058 0.000 1.070 102 V CB -1.297 30.494 31.823 -0.053 0.000 0.664 102 V HN 0.703 nan 8.190 nan 0.000 0.461 103 A N 1.071 123.877 122.820 -0.024 0.000 1.968 103 A HA 0.164 4.485 4.320 0.001 0.000 0.217 103 A C 2.354 180.080 177.584 0.237 0.000 1.169 103 A CA 1.661 53.764 52.037 0.110 0.000 0.638 103 A CB -1.244 17.817 19.000 0.103 0.000 0.812 103 A HN 0.691 nan 8.150 nan 0.000 0.446 104 G N -0.100 108.844 108.800 0.240 0.000 2.396 104 G HA2 -0.129 3.831 3.960 0.001 0.000 0.214 104 G HA3 -0.129 3.831 3.960 0.001 0.000 0.214 104 G C 1.393 176.359 174.900 0.111 0.000 1.166 104 G CA 1.146 46.417 45.100 0.285 0.000 0.793 104 G HN 0.638 nan 8.290 nan 0.000 0.533 105 E N 1.273 121.522 120.200 0.082 0.000 2.085 105 E HA -0.042 4.309 4.350 0.001 0.000 0.194 105 E C 2.524 179.151 176.600 0.045 0.000 0.994 105 E CA 1.776 58.203 56.400 0.046 0.000 0.801 105 E CB -0.551 29.165 29.700 0.027 0.000 0.743 105 E HN 0.272 nan 8.360 nan 0.000 0.453 106 A N 1.119 123.992 122.820 0.088 0.000 1.933 106 A HA -0.110 4.210 4.320 0.001 0.000 0.218 106 A C 2.367 179.983 177.584 0.054 0.000 1.175 106 A CA 1.347 53.462 52.037 0.131 0.000 0.628 106 A CB -0.785 18.356 19.000 0.235 0.000 0.814 106 A HN 0.444 nan 8.150 nan 0.000 0.444 107 L N -0.467 120.719 121.223 -0.061 0.000 2.017 107 L HA -0.163 4.177 4.340 0.001 0.000 0.208 107 L C 2.507 179.193 176.870 -0.308 0.000 1.073 107 L CA 1.574 56.098 54.840 -0.526 0.000 0.745 107 L CB -0.370 41.417 42.059 -0.453 0.000 0.894 107 L HN 0.436 nan 8.230 nan 0.000 0.432 108 L N -0.402 120.737 121.223 -0.139 0.000 2.046 108 L HA -0.292 4.048 4.340 0.001 0.000 0.208 108 L C 2.205 179.048 176.870 -0.044 0.000 1.077 108 L CA 1.829 56.631 54.840 -0.063 0.000 0.747 108 L CB -0.629 41.437 42.059 0.012 0.000 0.896 108 L HN 0.351 nan 8.230 nan 0.000 0.432 109 D N 0.056 120.438 120.400 -0.030 0.000 2.104 109 D HA -0.239 4.401 4.640 0.001 0.000 0.194 109 D C 2.155 178.443 176.300 -0.020 0.000 0.994 109 D CA 1.284 55.276 54.000 -0.013 0.000 0.830 109 D CB 0.164 40.970 40.800 0.010 0.000 0.959 109 D HN -0.044 nan 8.370 nan 0.000 0.452 110 K N 0.034 120.416 120.400 -0.030 0.000 2.032 110 K HA -0.065 4.255 4.320 0.001 0.000 0.209 110 K C 2.049 178.643 176.600 -0.010 0.000 1.048 110 K CA 1.062 57.353 56.287 0.008 0.000 0.927 110 K CB -0.331 32.158 32.500 -0.019 0.000 0.712 110 K HN 0.249 nan 8.250 nan 0.000 0.441 111 I N 0.178 120.705 120.570 -0.072 0.000 2.179 111 I HA -0.266 3.904 4.170 0.001 0.000 0.242 111 I C 2.052 178.143 176.117 -0.044 0.000 1.088 111 I CA 1.215 62.480 61.300 -0.058 0.000 1.357 111 I CB -0.205 37.752 38.000 -0.071 0.000 1.051 111 I HN 0.151 nan 8.210 nan 0.000 0.409 112 I N 0.805 121.354 120.570 -0.035 0.000 2.361 112 I HA -0.275 3.895 4.170 0.001 0.000 0.251 112 I C 1.790 177.870 176.117 -0.060 0.000 1.133 112 I CA 1.234 62.514 61.300 -0.033 0.000 1.413 112 I CB -0.414 37.570 38.000 -0.026 0.000 1.073 112 I HN 0.335 nan 8.210 nan 0.000 0.424 113 N N 1.018 119.675 118.700 -0.071 0.000 2.422 113 N HA 0.077 4.818 4.740 0.001 0.000 0.181 113 N C 0.965 176.376 175.510 -0.164 0.000 1.080 113 N CA 0.402 53.390 53.050 -0.104 0.000 0.893 113 N CB 0.243 38.687 38.487 -0.073 0.000 0.973 113 N HN 0.158 nan 8.380 nan 0.000 0.456 114 A N 2.000 124.704 122.820 -0.194 0.000 3.074 114 A HA 0.204 4.524 4.320 0.001 0.000 0.251 114 A C 0.796 178.224 177.584 -0.260 0.000 1.695 114 A CA -0.496 51.305 52.037 -0.394 0.000 1.343 114 A CB -1.479 17.198 19.000 -0.538 0.000 1.078 114 A HN 0.356 nan 8.150 nan 0.000 0.644 115 I N -2.044 118.429 120.570 -0.162 0.000 2.752 115 I HA 0.320 4.491 4.170 0.001 0.000 0.287 115 I C -2.605 173.561 176.117 0.082 0.000 1.188 115 I CA -1.781 59.497 61.300 -0.036 0.000 1.427 115 I CB 0.251 38.224 38.000 -0.046 0.000 1.365 115 I HN 0.071 nan 8.210 nan 0.000 0.585 116 P HA -0.014 nan 4.420 nan 0.000 0.267 116 P C -1.126 176.347 177.300 0.289 0.000 1.200 116 P CA 0.260 63.469 63.100 0.181 0.000 0.772 116 P CB 0.207 31.993 31.700 0.145 0.000 0.855 117 Y N 2.653 123.032 120.300 0.133 0.000 2.411 117 Y HA 0.123 4.673 4.550 0.001 0.000 0.333 117 Y C 0.483 176.405 175.900 0.037 0.000 1.186 117 Y CA 0.044 58.078 58.100 -0.109 0.000 1.381 117 Y CB 0.215 38.665 38.460 -0.016 0.000 1.273 117 Y HN 0.177 nan 8.280 nan 0.000 0.546 118 L N 7.248 128.203 121.223 -0.446 0.000 2.437 118 L HA 0.354 4.694 4.340 0.001 0.000 0.243 118 L C 0.578 177.439 176.870 -0.016 0.000 1.346 118 L CA 0.330 55.046 54.840 -0.207 0.000 1.233 118 L CB -1.415 40.433 42.059 -0.353 0.000 1.436 118 L HN 0.913 nan 8.230 nan 0.000 0.416 119 G N 1.047 109.953 108.800 0.176 0.000 2.341 119 G HA2 0.224 4.185 3.960 0.001 0.000 0.293 119 G HA3 0.224 4.185 3.960 0.001 0.000 0.293 119 G C -1.784 173.045 174.900 -0.118 0.000 1.298 119 G CA -0.459 44.735 45.100 0.157 0.000 0.868 119 G HN 0.488 nan 8.290 nan 0.000 0.540 120 N N -2.931 115.449 118.700 -0.534 0.000 3.449 120 N HA 0.487 5.228 4.740 0.001 0.000 0.312 120 N C 0.735 175.597 175.510 -1.081 0.000 1.582 120 N CA 0.171 52.373 53.050 -1.413 0.000 0.850 120 N CB 0.490 38.754 38.487 -0.370 0.000 1.822 120 N HN 0.395 nan 8.380 nan 0.000 0.577 121 S N -1.574 113.640 115.700 -0.811 0.000 2.500 121 S HA -0.017 4.453 4.470 0.001 0.000 0.239 121 S C -0.090 174.005 174.600 -0.842 0.000 0.989 121 S CA 0.971 58.795 58.200 -0.626 0.000 0.951 121 S CB -0.628 62.141 63.200 -0.718 0.000 0.759 121 S HN 0.512 nan 8.310 nan 0.000 0.523 122 Y N 0.646 120.787 120.300 -0.265 0.000 2.588 122 Y HA 0.317 4.867 4.550 0.000 0.000 0.247 122 Y C 1.050 176.881 175.900 -0.115 0.000 1.157 122 Y CA -0.804 57.185 58.100 -0.186 0.000 1.215 122 Y CB -0.035 38.291 38.460 -0.223 0.000 1.245 122 Y HN 0.147 nan 8.280 nan 0.000 0.534 123 S N -0.089 115.597 115.700 -0.023 0.000 2.713 123 S HA 0.520 4.990 4.470 0.001 0.000 0.283 123 S C -0.196 174.406 174.600 0.003 0.000 1.161 123 S CA -0.831 57.370 58.200 0.003 0.000 0.999 123 S CB 0.839 64.039 63.200 -0.001 0.000 1.039 123 S HN 0.214 nan 8.310 nan 0.000 0.548 124 L N 2.655 123.888 121.223 0.017 0.000 2.597 124 L HA 0.026 4.366 4.340 0.001 0.000 0.271 124 L C 1.625 178.509 176.870 0.022 0.000 1.157 124 L CA -0.754 54.093 54.840 0.013 0.000 0.928 124 L CB -0.114 41.950 42.059 0.009 0.000 1.216 124 L HN 0.673 nan 8.230 nan 0.000 0.481 125 L N 2.239 123.470 121.223 0.014 0.000 2.265 125 L HA -0.136 4.204 4.340 0.001 0.000 0.215 125 L C 1.328 178.210 176.870 0.021 0.000 1.117 125 L CA 1.535 56.393 54.840 0.029 0.000 0.782 125 L CB -1.196 40.867 42.059 0.008 0.000 0.914 125 L HN 0.747 nan 8.230 nan 0.000 0.441 126 D N -0.207 120.187 120.400 -0.009 0.000 2.388 126 D HA 0.098 4.739 4.640 0.001 0.000 0.221 126 D C 0.327 176.574 176.300 -0.089 0.000 1.133 126 D CA -0.120 53.854 54.000 -0.043 0.000 0.831 126 D CB 0.406 41.185 40.800 -0.034 0.000 0.962 126 D HN 0.524 nan 8.370 nan 0.000 0.502 127 K N 0.373 120.728 120.400 -0.075 0.000 2.550 127 K HA 0.262 4.582 4.320 0.001 0.000 0.252 127 K C -1.437 175.154 176.600 -0.015 0.000 0.943 127 K CA -0.699 55.531 56.287 -0.094 0.000 0.806 127 K CB 1.377 33.857 32.500 -0.033 0.000 1.289 127 K HN -0.325 nan 8.250 nan 0.000 0.435 128 F N 2.297 122.228 119.950 -0.031 0.000 2.504 128 F HA 0.149 4.676 4.527 0.000 0.000 0.369 128 F C 0.703 176.452 175.800 -0.086 0.000 1.082 128 F CA -0.117 57.827 58.000 -0.093 0.000 1.216 128 F CB 0.618 39.531 39.000 -0.145 0.000 1.108 128 F HN 0.441 nan 8.300 nan 0.000 0.554 129 D N 1.832 122.310 120.400 0.130 0.000 2.381 129 D HA 0.165 4.806 4.640 0.001 0.000 0.235 129 D C 0.709 177.006 176.300 -0.005 0.000 1.068 129 D CA -0.173 53.854 54.000 0.045 0.000 0.832 129 D CB 1.340 42.166 40.800 0.043 0.000 1.101 129 D HN 0.612 nan 8.370 nan 0.000 0.515 130 T N 0.221 114.755 114.554 -0.033 0.000 3.040 130 T HA 0.097 4.447 4.350 0.001 0.000 0.250 130 T C 0.749 175.418 174.700 -0.051 0.000 1.058 130 T CA -0.286 61.776 62.100 -0.063 0.000 0.988 130 T CB -0.322 68.486 68.868 -0.100 0.000 0.993 130 T HN 0.365 nan 8.240 nan 0.000 0.519 131 N N 1.588 120.269 118.700 -0.032 0.000 3.124 131 N HA 0.263 5.003 4.740 0.001 0.000 0.284 131 N C -1.079 174.420 175.510 -0.018 0.000 1.209 131 N CA -0.198 52.836 53.050 -0.027 0.000 1.149 131 N CB -0.041 38.434 38.487 -0.019 0.000 1.434 131 N HN 0.274 nan 8.380 nan 0.000 0.529 132 S N 1.297 116.983 115.700 -0.023 0.000 2.548 132 S HA 0.074 4.545 4.470 0.001 0.000 0.278 132 S C 0.305 174.889 174.600 -0.026 0.000 1.150 132 S CA -0.926 57.265 58.200 -0.014 0.000 0.907 132 S CB 0.516 63.717 63.200 0.002 0.000 1.108 132 S HN 0.714 nan 8.310 nan 0.000 0.459 133 N N 2.245 120.924 118.700 -0.034 0.000 2.609 133 N HA -0.081 4.659 4.740 0.001 0.000 0.190 133 N C 1.248 176.711 175.510 -0.078 0.000 1.157 133 N CA 0.806 53.821 53.050 -0.059 0.000 0.918 133 N CB -0.005 38.429 38.487 -0.088 0.000 0.978 133 N HN 0.461 nan 8.380 nan 0.000 0.448 134 S N -0.204 115.470 115.700 -0.044 0.000 2.501 134 S HA -0.002 4.468 4.470 0.001 0.000 0.220 134 S C 1.657 176.262 174.600 0.009 0.000 0.997 134 S CA 0.432 58.615 58.200 -0.028 0.000 0.919 134 S CB 0.096 63.294 63.200 -0.004 0.000 0.778 134 S HN 0.367 nan 8.310 nan 0.000 0.523 135 V N -3.221 116.696 119.914 0.005 0.000 3.497 135 V HA 0.519 4.639 4.120 0.001 0.000 0.272 135 V C 0.199 176.283 176.094 -0.017 0.000 1.474 135 V CA -0.077 62.233 62.300 0.017 0.000 1.025 135 V CB 0.120 31.952 31.823 0.015 0.000 0.820 135 V HN 0.302 nan 8.190 nan 0.000 0.437 136 S N 1.122 116.794 115.700 -0.046 0.000 2.627 136 S HA 0.904 5.374 4.470 0.001 0.000 0.283 136 S C -1.071 173.487 174.600 -0.070 0.000 1.127 136 S CA -0.412 57.705 58.200 -0.138 0.000 0.863 136 S CB 2.299 65.398 63.200 -0.168 0.000 1.121 136 S HN 0.637 nan 8.310 nan 0.000 0.479 137 F N -0.426 119.473 119.950 -0.084 0.000 2.603 137 F HA 0.710 5.237 4.527 0.000 0.000 0.317 137 F C -0.546 175.197 175.800 -0.095 0.000 1.066 137 F CA -1.098 56.838 58.000 -0.106 0.000 0.941 137 F CB 0.714 39.629 39.000 -0.142 0.000 1.291 137 F HN 0.297 nan 8.300 nan 0.000 0.472 138 N N 1.617 120.442 118.700 0.208 0.000 2.495 138 N HA 0.771 5.511 4.740 0.001 0.000 0.280 138 N C -0.946 174.741 175.510 0.295 0.000 1.168 138 N CA -0.327 52.812 53.050 0.147 0.000 0.978 138 N CB 1.892 40.438 38.487 0.098 0.000 1.191 138 N HN 0.881 nan 8.380 nan 0.000 0.497 139 L N -2.598 118.758 121.223 0.222 0.000 2.600 139 L HA 0.634 4.974 4.340 0.001 0.000 0.257 139 L C -1.427 175.487 176.870 0.075 0.000 1.048 139 L CA -1.083 53.879 54.840 0.205 0.000 0.869 139 L CB 1.428 43.563 42.059 0.128 0.000 1.482 139 L HN 0.187 nan 8.230 nan 0.000 0.408 140 L N 1.485 122.659 121.223 -0.083 0.000 2.289 140 L HA 0.576 4.916 4.340 0.001 0.000 0.285 140 L C -0.333 176.469 176.870 -0.113 0.000 1.049 140 L CA -0.254 54.473 54.840 -0.190 0.000 0.804 140 L CB 1.585 43.403 42.059 -0.400 0.000 1.195 140 L HN 0.806 nan 8.230 nan 0.000 0.428 141 E N 3.073 123.224 120.200 -0.082 0.000 2.238 141 E HA 0.435 4.785 4.350 0.001 0.000 0.267 141 E C -1.397 175.169 176.600 -0.057 0.000 0.887 141 E CA -1.003 55.364 56.400 -0.055 0.000 0.769 141 E CB 1.800 31.482 29.700 -0.030 0.000 1.187 141 E HN 0.454 nan 8.360 nan 0.000 0.416 142 Q N 2.376 122.148 119.800 -0.047 0.000 2.314 142 Q HA 0.226 4.566 4.340 0.001 0.000 0.259 142 Q C -1.280 174.702 176.000 -0.029 0.000 0.951 142 Q CA -0.796 54.981 55.803 -0.044 0.000 0.909 142 Q CB 1.413 30.124 28.738 -0.046 0.000 1.236 142 Q HN 0.610 nan 8.270 nan 0.000 0.444 143 D N 2.558 122.941 120.400 -0.028 0.000 2.362 143 D HA 0.283 4.923 4.640 0.001 0.000 0.247 143 D C -2.099 174.191 176.300 -0.017 0.000 1.050 143 D CA -2.221 51.767 54.000 -0.020 0.000 0.839 143 D CB 1.656 42.445 40.800 -0.019 0.000 1.283 143 D HN 0.035 nan 8.370 nan 0.000 0.477 144 P HA -0.338 nan 4.420 nan 0.000 0.226 144 P C 1.320 178.614 177.300 -0.011 0.000 1.154 144 P CA 2.599 65.693 63.100 -0.010 0.000 0.918 144 P CB -0.106 31.589 31.700 -0.007 0.000 0.790 145 S N -2.306 113.387 115.700 -0.012 0.000 2.500 145 S HA 0.029 4.499 4.470 0.001 0.000 0.239 145 S C 1.706 176.297 174.600 -0.014 0.000 0.989 145 S CA 1.251 59.443 58.200 -0.012 0.000 0.951 145 S CB -1.236 61.957 63.200 -0.012 0.000 0.759 145 S HN 0.408 nan 8.310 nan 0.000 0.523 146 G N 0.073 108.862 108.800 -0.017 0.000 2.176 146 G HA2 -0.016 3.945 3.960 0.001 0.000 0.232 146 G HA3 -0.016 3.945 3.960 0.001 0.000 0.232 146 G C 0.147 175.032 174.900 -0.025 0.000 0.986 146 G CA -0.070 45.017 45.100 -0.020 0.000 0.643 146 G HN 1.326 nan 8.290 nan 0.000 0.522 147 A N 0.104 122.909 122.820 -0.025 0.000 2.304 147 A HA 0.794 5.115 4.320 0.001 0.000 0.301 147 A C 0.370 177.931 177.584 -0.038 0.000 1.132 147 A CA 0.599 52.618 52.037 -0.030 0.000 0.819 147 A CB 0.868 19.853 19.000 -0.025 0.000 1.094 147 A HN 0.632 nan 8.150 nan 0.000 0.492 148 T N 2.077 116.602 114.554 -0.049 0.000 2.767 148 T HA 0.601 4.951 4.350 0.001 0.000 0.284 148 T C 0.387 175.050 174.700 -0.062 0.000 0.973 148 T CA 0.081 62.142 62.100 -0.066 0.000 0.996 148 T CB 0.900 69.713 68.868 -0.091 0.000 0.927 148 T HN 0.949 nan 8.240 nan 0.000 0.456 149 T N 0.335 114.854 114.554 -0.059 0.000 2.888 149 T HA 0.666 5.016 4.350 0.001 0.000 0.288 149 T C -0.783 173.889 174.700 -0.046 0.000 1.063 149 T CA -1.120 60.953 62.100 -0.044 0.000 1.010 149 T CB 1.883 70.734 68.868 -0.030 0.000 1.214 149 T HN 0.432 nan 8.240 nan 0.000 0.533 150 K N 0.917 121.306 120.400 -0.019 0.000 2.235 150 K HA 0.620 4.940 4.320 0.001 0.000 0.266 150 K C -0.514 176.090 176.600 0.007 0.000 0.980 150 K CA -0.503 55.790 56.287 0.010 0.000 0.849 150 K CB 1.063 33.594 32.500 0.053 0.000 1.098 150 K HN 0.920 nan 8.250 nan 0.000 0.445 151 S N 1.857 117.561 115.700 0.007 0.000 2.704 151 S HA 0.849 5.319 4.470 0.001 0.000 0.296 151 S C -1.029 173.549 174.600 -0.037 0.000 1.138 151 S CA -1.072 57.117 58.200 -0.019 0.000 0.875 151 S CB 1.688 64.871 63.200 -0.029 0.000 1.151 151 S HN 0.639 nan 8.310 nan 0.000 0.500 152 A N 0.666 123.435 122.820 -0.086 0.000 2.354 152 A HA 0.896 5.217 4.320 0.001 0.000 0.321 152 A C -0.734 176.689 177.584 -0.268 0.000 1.125 152 A CA -0.916 51.023 52.037 -0.164 0.000 0.799 152 A CB 1.422 20.343 19.000 -0.131 0.000 1.293 152 A HN 1.022 nan 8.150 nan 0.000 0.452 153 M N 1.402 120.694 119.600 -0.512 0.000 2.421 153 M HA 0.500 4.980 4.480 0.001 0.000 0.287 153 M C -2.059 173.856 176.300 -0.643 0.000 1.183 153 M CA -0.466 54.483 55.300 -0.585 0.000 0.916 153 M CB 1.631 33.775 32.600 -0.760 0.000 1.701 153 M HN 0.639 nan 8.290 nan 0.000 0.470 154 L N 2.156 123.199 121.223 -0.302 0.000 2.334 154 L HA 0.728 5.069 4.340 0.001 0.000 0.277 154 L C 0.035 176.896 176.870 -0.014 0.000 1.075 154 L CA -0.218 54.534 54.840 -0.146 0.000 0.804 154 L CB 1.747 43.784 42.059 -0.037 0.000 1.174 154 L HN 0.765 nan 8.230 nan 0.000 0.438 155 T N -0.080 114.531 114.554 0.094 0.000 2.731 155 T HA 0.341 4.692 4.350 0.001 0.000 0.300 155 T C -0.090 174.728 174.700 0.196 0.000 1.283 155 T CA -0.440 61.813 62.100 0.255 0.000 1.005 155 T CB 1.599 70.808 68.868 0.569 0.000 1.420 155 T HN 0.578 nan 8.240 nan 0.000 0.503 156 N N -0.247 118.572 118.700 0.199 0.000 2.564 156 N HA 0.360 5.100 4.740 0.001 0.000 0.202 156 N C -0.561 175.041 175.510 0.154 0.000 1.052 156 N CA 0.186 53.317 53.050 0.136 0.000 0.872 156 N CB 0.280 38.816 38.487 0.081 0.000 1.303 156 N HN 0.422 nan 8.380 nan 0.000 0.440 157 L N 0.559 121.896 121.223 0.189 0.000 2.455 157 L HA 0.598 4.939 4.340 0.001 0.000 0.264 157 L C -1.796 175.201 176.870 0.213 0.000 0.968 157 L CA -0.527 54.424 54.840 0.185 0.000 0.827 157 L CB 1.956 44.107 42.059 0.153 0.000 1.317 157 L HN -0.066 nan 8.230 nan 0.000 0.407 158 I N 5.744 126.427 120.570 0.189 0.000 2.447 158 I HA 0.450 4.621 4.170 0.001 0.000 0.287 158 I C -0.819 175.359 176.117 0.102 0.000 1.023 158 I CA -0.435 60.919 61.300 0.090 0.000 1.083 158 I CB 1.898 39.886 38.000 -0.020 0.000 1.245 158 I HN 0.479 nan 8.210 nan 0.000 0.434 159 I N 6.102 126.701 120.570 0.048 0.000 2.339 159 I HA 0.393 4.564 4.170 0.001 0.000 0.290 159 I C -0.591 175.603 176.117 0.127 0.000 0.994 159 I CA -0.301 61.120 61.300 0.202 0.000 1.191 159 I CB 0.871 39.025 38.000 0.256 0.000 1.343 159 I HN 0.333 nan 8.210 nan 0.000 0.458 160 F N 3.001 123.195 119.950 0.406 0.000 2.518 160 F HA 0.661 5.188 4.527 0.001 0.000 0.338 160 F C 1.247 177.272 175.800 0.375 0.000 1.065 160 F CA -0.382 57.828 58.000 0.350 0.000 1.012 160 F CB 0.720 39.947 39.000 0.378 0.000 1.297 160 F HN 0.388 nan 8.300 nan 0.000 0.489 161 G N 0.059 109.053 108.800 0.324 0.000 2.588 161 G HA2 0.417 4.378 3.960 0.001 0.000 0.278 161 G HA3 0.417 4.378 3.960 0.001 0.000 0.278 161 G C -2.629 172.459 174.900 0.314 0.000 1.307 161 G CA -1.202 43.969 45.100 0.119 0.000 1.016 161 G HN 0.352 nan 8.290 nan 0.000 0.503 162 P HA 0.191 nan 4.420 nan 0.000 0.273 162 P C 0.489 177.884 177.300 0.160 0.000 1.250 162 P CA 0.063 63.266 63.100 0.173 0.000 0.793 162 P CB 0.957 32.695 31.700 0.063 0.000 1.011 163 G N 0.156 108.962 108.800 0.010 0.000 2.630 163 G HA2 0.276 4.237 3.960 0.001 0.000 0.223 163 G HA3 0.276 4.237 3.960 0.001 0.000 0.223 163 G C -1.711 172.908 174.900 -0.467 0.000 1.434 163 G CA -0.906 44.138 45.100 -0.094 0.000 1.057 163 G HN 0.230 nan 8.290 nan 0.000 0.570 164 P HA -0.054 nan 4.420 nan 0.000 0.214 164 P C 0.539 177.459 177.300 -0.635 0.000 1.163 164 P CA 0.751 63.268 63.100 -0.971 0.000 0.889 164 P CB -0.006 31.322 31.700 -0.621 0.000 0.790 165 V N 1.088 120.645 119.914 -0.595 0.000 2.408 165 V HA 0.030 4.150 4.120 0.001 0.000 0.267 165 V C 1.805 177.622 176.094 -0.461 0.000 1.047 165 V CA 0.154 62.041 62.300 -0.687 0.000 0.937 165 V CB 0.302 31.808 31.823 -0.528 0.000 0.999 165 V HN 0.024 nan 8.190 nan 0.000 0.472 166 L N 3.804 124.723 121.223 -0.508 0.000 2.083 166 L HA -0.093 4.247 4.340 0.001 0.000 0.209 166 L C 1.629 178.296 176.870 -0.338 0.000 1.083 166 L CA 1.213 55.779 54.840 -0.456 0.000 0.752 166 L CB -0.276 41.337 42.059 -0.744 0.000 0.899 166 L HN 0.908 nan 8.230 nan 0.000 0.433 167 N N 0.406 118.930 118.700 -0.293 0.000 3.131 167 N HA 0.028 4.768 4.740 0.001 0.000 0.312 167 N C -0.226 175.207 175.510 -0.129 0.000 1.433 167 N CA 0.008 52.965 53.050 -0.155 0.000 1.141 167 N CB 0.586 39.026 38.487 -0.077 0.000 1.431 167 N HN 0.245 nan 8.380 nan 0.000 0.523 168 K N 1.133 121.454 120.400 -0.132 0.000 3.157 168 K HA 0.162 4.482 4.320 0.001 0.000 0.173 168 K C -0.952 175.625 176.600 -0.039 0.000 1.127 168 K CA -0.544 55.689 56.287 -0.090 0.000 0.849 168 K CB 0.215 32.634 32.500 -0.135 0.000 1.038 168 K HN 0.077 nan 8.250 nan 0.000 0.603 169 N N 2.158 120.867 118.700 0.016 0.000 2.407 169 N HA -0.014 4.726 4.740 0.001 0.000 0.250 169 N C -0.632 174.961 175.510 0.138 0.000 1.236 169 N CA 0.678 53.803 53.050 0.126 0.000 0.879 169 N CB 1.047 39.686 38.487 0.254 0.000 1.088 169 N HN 0.572 nan 8.380 nan 0.000 0.450 170 E N 0.186 120.469 120.200 0.140 0.000 2.390 170 E HA 0.474 4.824 4.350 0.001 0.000 0.277 170 E C -1.718 174.951 176.600 0.115 0.000 0.939 170 E CA -0.662 55.788 56.400 0.085 0.000 0.769 170 E CB 1.961 31.642 29.700 -0.032 0.000 1.251 170 E HN 0.137 nan 8.360 nan 0.000 0.450 171 V N 3.190 123.158 119.914 0.090 0.000 2.588 171 V HA 0.617 4.737 4.120 0.001 0.000 0.304 171 V C -0.673 175.474 176.094 0.088 0.000 1.042 171 V CA -0.599 61.776 62.300 0.125 0.000 0.877 171 V CB 1.813 33.733 31.823 0.162 0.000 0.996 171 V HN 0.616 nan 8.190 nan 0.000 0.425 172 R N 2.267 122.859 120.500 0.153 0.000 2.740 172 R HA 0.717 5.057 4.340 0.001 0.000 0.273 172 R C -0.155 176.280 176.300 0.226 0.000 0.998 172 R CA -0.776 55.434 56.100 0.182 0.000 0.900 172 R CB 2.314 32.745 30.300 0.220 0.000 1.223 172 R HN 0.844 nan 8.270 nan 0.000 0.466 173 G N 1.358 110.312 108.800 0.256 0.000 2.477 173 G HA2 0.405 4.365 3.960 0.001 0.000 0.304 173 G HA3 0.405 4.365 3.960 0.001 0.000 0.304 173 G C -0.022 175.009 174.900 0.219 0.000 1.175 173 G CA -0.709 44.527 45.100 0.227 0.000 0.907 173 G HN 0.294 nan 8.290 nan 0.000 0.509 174 I N 1.004 121.620 120.570 0.077 0.000 2.598 174 I HA 0.009 4.179 4.170 0.001 0.000 0.284 174 I C 0.580 176.666 176.117 -0.052 0.000 1.140 174 I CA -0.052 61.222 61.300 -0.044 0.000 1.420 174 I CB 0.649 38.548 38.000 -0.168 0.000 1.387 174 I HN -0.073 nan 8.210 nan 0.000 0.553 175 V N 7.967 127.876 119.914 -0.009 0.000 2.546 175 V HA 0.354 4.475 4.120 0.001 0.000 0.284 175 V C 0.438 176.446 176.094 -0.143 0.000 1.050 175 V CA -0.610 61.492 62.300 -0.330 0.000 0.981 175 V CB 1.535 33.152 31.823 -0.344 0.000 0.990 175 V HN 0.443 nan 8.190 nan 0.000 0.474 176 L N 4.062 125.172 121.223 -0.188 0.000 2.330 176 L HA 0.663 5.003 4.340 0.001 0.000 0.271 176 L C -0.092 176.766 176.870 -0.020 0.000 1.013 176 L CA -0.935 53.890 54.840 -0.026 0.000 0.816 176 L CB 1.981 44.098 42.059 0.097 0.000 1.287 176 L HN 0.494 nan 8.230 nan 0.000 0.435 177 R N 1.526 122.017 120.500 -0.015 0.000 2.215 177 R HA 0.555 4.895 4.340 0.001 0.000 0.336 177 R C -1.567 174.686 176.300 -0.078 0.000 0.996 177 R CA -0.279 55.799 56.100 -0.037 0.000 0.847 177 R CB 0.879 31.161 30.300 -0.031 0.000 1.127 177 R HN 0.350 nan 8.270 nan 0.000 0.465 178 V N 4.753 124.589 119.914 -0.130 0.000 2.482 178 V HA 0.226 4.346 4.120 0.001 0.000 0.295 178 V C -0.435 175.511 176.094 -0.246 0.000 1.026 178 V CA -0.798 61.326 62.300 -0.294 0.000 0.856 178 V CB 1.543 32.954 31.823 -0.687 0.000 1.001 178 V HN 0.946 nan 8.190 nan 0.000 0.424 179 D N 4.423 124.707 120.400 -0.192 0.000 2.697 179 D HA -0.241 4.399 4.640 0.001 0.000 0.238 179 D C 0.720 176.976 176.300 -0.073 0.000 1.152 179 D CA 1.315 55.240 54.000 -0.124 0.000 0.666 179 D CB -1.041 39.676 40.800 -0.138 0.000 1.037 179 D HN 0.972 nan 8.370 nan 0.000 0.423 180 N N -0.963 117.702 118.700 -0.058 0.000 2.725 180 N HA -0.263 4.477 4.740 0.001 0.000 0.249 180 N C -1.095 174.407 175.510 -0.013 0.000 1.103 180 N CA 1.895 54.927 53.050 -0.029 0.000 0.707 180 N CB -0.272 38.205 38.487 -0.018 0.000 1.043 180 N HN 0.666 nan 8.380 nan 0.000 0.553 181 K N -0.544 119.844 120.400 -0.020 0.000 2.480 181 K HA 0.391 4.712 4.320 0.001 0.000 0.258 181 K C -0.934 175.685 176.600 0.032 0.000 0.990 181 K CA -0.950 55.349 56.287 0.020 0.000 0.857 181 K CB 0.892 33.412 32.500 0.034 0.000 1.384 181 K HN 0.053 nan 8.250 nan 0.000 0.446 182 N N 1.735 120.483 118.700 0.081 0.000 2.444 182 N HA 0.131 4.871 4.740 0.001 0.000 0.271 182 N C -1.337 174.266 175.510 0.156 0.000 1.069 182 N CA -0.023 53.056 53.050 0.048 0.000 0.965 182 N CB 0.653 39.197 38.487 0.095 0.000 1.092 182 N HN 0.424 nan 8.380 nan 0.000 0.476 183 Y N 2.750 122.986 120.300 -0.108 0.000 2.350 183 Y HA 0.467 5.017 4.550 0.001 0.000 0.338 183 Y C -1.598 174.258 175.900 -0.073 0.000 0.961 183 Y CA -1.453 56.680 58.100 0.056 0.000 1.100 183 Y CB 0.550 39.080 38.460 0.117 0.000 1.179 183 Y HN 0.292 nan 8.280 nan 0.000 0.454 184 F N 8.688 128.393 119.950 -0.407 0.000 2.325 184 F HA 0.425 4.952 4.527 0.001 0.000 0.369 184 F C -1.849 173.607 175.800 -0.574 0.000 1.095 184 F CA -2.495 55.275 58.000 -0.383 0.000 1.082 184 F CB 1.448 40.394 39.000 -0.091 0.000 1.289 184 F HN 0.439 nan 8.300 nan 0.000 0.462 185 P HA -0.156 nan 4.420 nan 0.000 0.220 185 P C 1.490 178.874 177.300 0.140 0.000 1.148 185 P CA 1.123 64.136 63.100 -0.146 0.000 0.803 185 P CB -0.051 31.630 31.700 -0.032 0.000 0.782 186 C N -2.017 117.367 119.300 0.140 0.000 2.511 186 C HA 0.224 4.685 4.460 0.001 0.000 0.277 186 C C 1.829 176.924 174.990 0.175 0.000 1.451 186 C CA -0.222 58.905 59.018 0.181 0.000 1.735 186 C CB -1.821 26.027 27.740 0.180 0.000 1.704 186 C HN 0.110 nan 8.230 nan 0.000 0.571 187 R N -0.444 120.158 120.500 0.170 0.000 2.476 187 R HA 0.131 4.471 4.340 0.001 0.000 0.276 187 R C 0.614 177.024 176.300 0.184 0.000 0.941 187 R CA 0.136 56.323 56.100 0.145 0.000 1.088 187 R CB -0.033 30.327 30.300 0.100 0.000 1.216 187 R HN 0.323 nan 8.270 nan 0.000 0.533 188 D N -0.348 120.197 120.400 0.243 0.000 2.402 188 D HA 0.143 4.784 4.640 0.001 0.000 0.216 188 D C 1.108 177.475 176.300 0.112 0.000 1.128 188 D CA 0.523 54.695 54.000 0.287 0.000 0.833 188 D CB 0.783 41.922 40.800 0.564 0.000 0.971 188 D HN 0.312 nan 8.370 nan 0.000 0.503 189 G N 0.194 109.085 108.800 0.152 0.000 2.320 189 G HA2 -0.387 3.573 3.960 0.001 0.000 0.242 189 G HA3 -0.387 3.573 3.960 0.001 0.000 0.242 189 G C 1.083 175.960 174.900 -0.037 0.000 1.033 189 G CA 0.364 45.532 45.100 0.114 0.000 0.620 189 G HN 0.352 nan 8.290 nan 0.000 0.517 190 F N 1.584 121.601 119.950 0.111 0.000 2.163 190 F HA 0.374 4.901 4.527 0.000 0.000 0.297 190 F C 2.209 178.119 175.800 0.183 0.000 1.094 190 F CA 2.238 60.302 58.000 0.106 0.000 1.290 190 F CB -0.512 38.544 39.000 0.093 0.000 1.017 190 F HN 1.158 nan 8.300 nan 0.000 0.483 191 G N -0.106 108.894 108.800 0.333 0.000 2.760 191 G HA2 0.163 4.124 3.960 0.001 0.000 0.246 191 G HA3 0.163 4.124 3.960 0.001 0.000 0.246 191 G C -0.427 174.595 174.900 0.203 0.000 1.359 191 G CA -0.496 44.738 45.100 0.225 0.000 0.861 191 G HN 1.010 nan 8.290 nan 0.000 0.541 192 S N -2.041 113.747 115.700 0.147 0.000 2.663 192 S HA 0.606 5.077 4.470 0.001 0.000 0.264 192 S C -0.340 174.322 174.600 0.102 0.000 1.112 192 S CA -0.291 57.979 58.200 0.116 0.000 0.823 192 S CB 0.578 63.831 63.200 0.088 0.000 1.111 192 S HN 1.549 nan 8.310 nan 0.000 0.476 193 I N 1.852 122.473 120.570 0.085 0.000 2.710 193 I HA 0.136 4.306 4.170 0.001 0.000 0.286 193 I C 0.032 176.213 176.117 0.107 0.000 1.181 193 I CA 0.219 61.579 61.300 0.101 0.000 1.430 193 I CB 0.318 38.371 38.000 0.089 0.000 1.367 193 I HN 0.497 nan 8.210 nan 0.000 0.577 194 M N 6.223 125.905 119.600 0.136 0.000 2.472 194 M HA 0.428 4.908 4.480 0.001 0.000 0.331 194 M C -0.574 175.849 176.300 0.205 0.000 1.170 194 M CA -0.513 54.882 55.300 0.159 0.000 1.009 194 M CB 1.618 34.308 32.600 0.149 0.000 1.672 194 M HN 0.487 nan 8.290 nan 0.000 0.453 195 Q N 2.101 122.055 119.800 0.256 0.000 2.365 195 Q HA 0.715 5.055 4.340 0.001 0.000 0.269 195 Q C -1.150 175.094 176.000 0.406 0.000 1.061 195 Q CA -0.492 55.548 55.803 0.395 0.000 0.816 195 Q CB 3.731 32.752 28.738 0.472 0.000 1.325 195 Q HN 0.686 nan 8.270 nan 0.000 0.446 196 M N 1.410 121.302 119.600 0.487 0.000 2.393 196 M HA 0.676 5.157 4.480 0.001 0.000 0.316 196 M C -1.675 174.947 176.300 0.537 0.000 1.087 196 M CA -0.631 54.918 55.300 0.415 0.000 0.937 196 M CB 1.800 34.598 32.600 0.330 0.000 1.668 196 M HN 0.754 nan 8.290 nan 0.000 0.438 197 A N 4.603 127.641 122.820 0.362 0.000 2.256 197 A HA 0.686 5.007 4.320 0.001 0.000 0.317 197 A C -1.704 176.126 177.584 0.409 0.000 1.318 197 A CA -0.393 51.858 52.037 0.355 0.000 0.894 197 A CB 0.196 19.194 19.000 -0.004 0.000 1.165 197 A HN 0.782 nan 8.150 nan 0.000 0.525 198 F N 2.163 122.314 119.950 0.335 0.000 2.565 198 F HA 0.603 5.131 4.527 0.001 0.000 0.313 198 F C -0.670 175.381 175.800 0.417 0.000 1.091 198 F CA -0.914 57.277 58.000 0.317 0.000 0.915 198 F CB 1.975 41.161 39.000 0.309 0.000 1.208 198 F HN 0.611 nan 8.300 nan 0.000 0.453 199 C N 8.988 128.019 119.300 -0.448 0.000 2.383 199 C HA 0.520 4.980 4.460 0.001 0.000 0.330 199 C C -1.784 172.910 174.990 -0.494 0.000 1.168 199 C CA -1.573 57.369 59.018 -0.126 0.000 1.374 199 C CB 0.959 28.680 27.740 -0.032 0.000 2.014 199 C HN 0.736 nan 8.230 nan 0.000 0.439 200 P HA 0.004 nan 4.420 nan 0.000 0.231 200 P C 0.939 178.234 177.300 -0.007 0.000 1.168 200 P CA 1.239 64.303 63.100 -0.060 0.000 0.779 200 P CB 0.288 32.084 31.700 0.159 0.000 0.844 201 E N -1.135 119.098 120.200 0.055 0.000 2.216 201 E HA -0.065 4.285 4.350 0.001 0.000 0.192 201 E C -0.141 176.277 176.600 -0.303 0.000 0.988 201 E CA 0.691 57.046 56.400 -0.075 0.000 0.834 201 E CB -0.118 29.561 29.700 -0.034 0.000 0.772 201 E HN 0.379 nan 8.360 nan 0.000 0.479 202 Y N 0.398 120.642 120.300 -0.094 0.000 2.328 202 Y HA 0.293 4.843 4.550 0.000 0.000 0.337 202 Y C 0.065 175.924 175.900 -0.069 0.000 0.966 202 Y CA -1.140 56.906 58.100 -0.090 0.000 1.136 202 Y CB 1.524 39.917 38.460 -0.112 0.000 1.170 202 Y HN -0.256 nan 8.280 nan 0.000 0.470 203 V N 1.857 121.812 119.914 0.069 0.000 2.914 203 V HA 0.811 4.932 4.120 0.001 0.000 0.314 203 V C -2.877 173.275 176.094 0.096 0.000 1.084 203 V CA -2.924 59.431 62.300 0.092 0.000 0.963 203 V CB 2.376 34.291 31.823 0.153 0.000 1.025 203 V HN 0.489 nan 8.190 nan 0.000 0.432 204 P HA 0.416 nan 4.420 nan 0.000 0.276 204 P C -0.484 176.923 177.300 0.179 0.000 1.261 204 P CA 0.070 63.237 63.100 0.111 0.000 0.800 204 P CB 1.356 33.102 31.700 0.076 0.000 1.066 205 T N -1.855 112.794 114.554 0.158 0.000 2.924 205 T HA 0.809 5.159 4.350 0.001 0.000 0.291 205 T C -0.477 174.310 174.700 0.145 0.000 1.045 205 T CA -0.572 61.590 62.100 0.102 0.000 1.015 205 T CB 1.053 69.876 68.868 -0.076 0.000 1.103 205 T HN 0.481 nan 8.240 nan 0.000 0.496 206 F N -1.119 118.730 119.950 -0.168 0.000 2.741 206 F HA 0.785 5.312 4.527 0.000 0.000 0.313 206 F C -2.221 173.502 175.800 -0.128 0.000 1.153 206 F CA -1.514 56.377 58.000 -0.182 0.000 0.931 206 F CB 0.925 39.898 39.000 -0.046 0.000 1.335 206 F HN 0.707 nan 8.300 nan 0.000 0.460 207 D N -0.654 119.757 120.400 0.017 0.000 2.616 207 D HA 0.341 4.982 4.640 0.001 0.000 0.238 207 D C -0.902 175.500 176.300 0.170 0.000 1.354 207 D CA -0.643 53.366 54.000 0.016 0.000 0.970 207 D CB 1.373 42.130 40.800 -0.072 0.000 1.369 207 D HN 0.466 nan 8.370 nan 0.000 0.585 208 N N 0.460 119.287 118.700 0.211 0.000 2.148 208 N HA -0.022 4.718 4.740 0.001 0.000 0.186 208 N C 0.411 175.998 175.510 0.129 0.000 1.031 208 N CA 0.564 53.724 53.050 0.183 0.000 0.848 208 N CB 0.128 38.708 38.487 0.155 0.000 1.005 208 N HN 0.336 nan 8.380 nan 0.000 0.427 209 V N 2.490 122.470 119.914 0.111 0.000 2.356 209 V HA 0.106 4.226 4.120 0.001 0.000 0.244 209 V C 0.039 176.175 176.094 0.070 0.000 1.120 209 V CA 0.438 62.786 62.300 0.081 0.000 1.181 209 V CB -1.449 30.417 31.823 0.073 0.000 1.244 209 V HN 0.224 nan 8.190 nan 0.000 0.487 210 I N 3.551 124.167 120.570 0.077 0.000 2.828 210 I HA 0.489 4.659 4.170 0.001 0.000 0.295 210 I C -1.296 174.869 176.117 0.080 0.000 1.459 210 I CA -0.393 60.953 61.300 0.076 0.000 1.015 210 I CB 2.459 40.518 38.000 0.098 0.000 1.345 210 I HN 0.681 nan 8.210 nan 0.000 0.449 211 E N 6.394 126.634 120.200 0.066 0.000 2.829 211 E HA 0.223 4.573 4.350 0.001 0.000 0.350 211 E C -0.798 175.838 176.600 0.059 0.000 1.119 211 E CA -0.654 55.785 56.400 0.066 0.000 0.764 211 E CB 0.539 30.253 29.700 0.024 0.000 1.576 211 E HN 0.744 nan 8.360 nan 0.000 0.379 212 N N 3.421 122.164 118.700 0.072 0.000 2.422 212 N HA -0.146 4.594 4.740 0.001 0.000 0.289 212 N C 0.102 175.638 175.510 0.042 0.000 1.385 212 N CA 0.352 53.436 53.050 0.057 0.000 0.639 212 N CB 0.032 38.552 38.487 0.055 0.000 0.914 212 N HN 0.633 nan 8.380 nan 0.000 0.516 213 I N 1.029 121.624 120.570 0.041 0.000 2.528 213 I HA 0.148 4.319 4.170 0.001 0.000 0.276 213 I C 0.351 176.482 176.117 0.023 0.000 1.056 213 I CA 0.116 61.436 61.300 0.032 0.000 1.858 213 I CB -1.498 36.524 38.000 0.036 0.000 1.448 213 I HN 0.199 nan 8.210 nan 0.000 0.776 214 T N 2.897 117.463 114.554 0.021 0.000 2.932 214 T HA 0.117 4.468 4.350 0.001 0.000 0.312 214 T C 1.200 175.907 174.700 0.012 0.000 1.071 214 T CA 0.927 63.037 62.100 0.015 0.000 1.128 214 T CB 0.478 69.356 68.868 0.015 0.000 0.984 214 T HN 0.855 nan 8.240 nan 0.000 0.549 215 S N 0.445 116.150 115.700 0.009 0.000 3.533 215 S HA -0.172 4.298 4.470 0.001 0.000 0.347 215 S C -0.035 174.570 174.600 0.007 0.000 1.101 215 S CA 0.831 59.035 58.200 0.007 0.000 1.009 215 S CB -2.388 60.815 63.200 0.006 0.000 0.916 215 S HN 0.603 nan 8.310 nan 0.000 0.496 216 L N -1.571 119.658 121.223 0.009 0.000 2.277 216 L HA 0.771 5.112 4.340 0.001 0.000 0.254 216 L C 1.005 177.881 176.870 0.010 0.000 1.044 216 L CA -0.572 54.274 54.840 0.010 0.000 0.842 216 L CB 1.998 44.065 42.059 0.014 0.000 1.422 216 L HN 0.206 nan 8.230 nan 0.000 0.422 217 T N -1.587 112.973 114.554 0.010 0.000 3.123 217 T HA 0.364 4.715 4.350 0.001 0.000 0.259 217 T C 0.898 175.607 174.700 0.016 0.000 0.871 217 T CA 0.016 62.122 62.100 0.011 0.000 0.857 217 T CB 0.659 69.531 68.868 0.006 0.000 1.267 217 T HN 0.307 nan 8.240 nan 0.000 0.556 218 I N 0.608 121.187 120.570 0.013 0.000 5.140 218 I HA 0.509 4.680 4.170 0.001 0.000 0.235 218 I C 1.554 177.679 176.117 0.012 0.000 0.959 218 I CA 0.066 61.373 61.300 0.011 0.000 1.873 218 I CB -0.197 37.804 38.000 0.002 0.000 1.501 218 I HN 0.313 nan 8.210 nan 0.000 0.467 219 G N 2.844 111.646 108.800 0.003 0.000 2.289 219 G HA2 -0.273 3.687 3.960 0.001 0.000 0.280 219 G HA3 -0.273 3.687 3.960 0.001 0.000 0.280 219 G C 0.017 174.906 174.900 -0.018 0.000 1.089 219 G CA 0.170 45.271 45.100 0.002 0.000 0.939 219 G HN 0.355 nan 8.290 nan 0.000 0.499 220 K N 0.099 120.478 120.400 -0.034 0.000 2.543 220 K HA 0.332 4.652 4.320 0.001 0.000 0.279 220 K C 1.171 177.709 176.600 -0.104 0.000 1.001 220 K CA 1.363 57.606 56.287 -0.073 0.000 1.088 220 K CB 0.223 32.683 32.500 -0.068 0.000 0.863 220 K HN 0.855 nan 8.250 nan 0.000 0.488 221 S N 2.216 117.806 115.700 -0.184 0.000 4.521 221 S HA 0.033 4.504 4.470 0.001 0.000 0.057 221 S C -0.976 173.356 174.600 -0.447 0.000 0.857 221 S CA -0.472 57.579 58.200 -0.248 0.000 0.925 221 S CB -0.437 62.715 63.200 -0.080 0.000 0.556 221 S HN 0.646 nan 8.310 nan 0.000 0.783 222 K N 0.846 120.963 120.400 -0.472 0.000 2.319 222 K HA 0.399 4.719 4.320 0.001 0.000 0.265 222 K C -1.214 174.859 176.600 -0.877 0.000 1.000 222 K CA 0.388 56.345 56.287 -0.550 0.000 0.943 222 K CB 0.317 32.582 32.500 -0.392 0.000 0.950 222 K HN 0.336 nan 8.250 nan 0.000 0.485 223 Y N 0.872 120.746 120.300 -0.709 0.000 2.513 223 Y HA 0.244 4.794 4.550 0.000 0.000 0.340 223 Y C -0.554 174.940 175.900 -0.678 0.000 1.055 223 Y CA -1.157 56.440 58.100 -0.839 0.000 1.020 223 Y CB 1.102 38.841 38.460 -1.201 0.000 1.301 223 Y HN 0.417 nan 8.280 nan 0.000 0.453 224 F N -0.322 119.468 119.950 -0.266 0.000 2.425 224 F HA 0.746 5.274 4.527 0.000 0.000 0.331 224 F C -0.062 175.809 175.800 0.117 0.000 1.085 224 F CA -1.319 56.596 58.000 -0.142 0.000 1.028 224 F CB 0.804 39.617 39.000 -0.312 0.000 1.177 224 F HN 0.328 nan 8.300 nan 0.000 0.487 225 Q N 1.407 121.452 119.800 0.408 0.000 2.354 225 Q HA 0.155 4.495 4.340 0.001 0.000 0.244 225 Q C -1.002 175.255 176.000 0.428 0.000 0.969 225 Q CA -0.176 55.847 55.803 0.366 0.000 0.885 225 Q CB 0.798 29.687 28.738 0.251 0.000 1.241 225 Q HN 0.713 nan 8.270 nan 0.000 0.461 226 D N 3.609 124.241 120.400 0.387 0.000 2.317 226 D HA 0.104 4.744 4.640 0.001 0.000 0.252 226 D C -1.701 174.779 176.300 0.300 0.000 1.174 226 D CA -1.775 52.510 54.000 0.474 0.000 0.866 226 D CB 1.205 42.222 40.800 0.362 0.000 1.127 226 D HN 0.397 nan 8.370 nan 0.000 0.467 227 P HA -0.171 nan 4.420 nan 0.000 0.219 227 P C 0.982 178.402 177.300 0.199 0.000 1.146 227 P CA 0.892 64.117 63.100 0.208 0.000 0.808 227 P CB 0.252 32.012 31.700 0.100 0.000 0.779 228 A N -0.202 122.686 122.820 0.113 0.000 1.969 228 A HA -0.124 4.197 4.320 0.001 0.000 0.218 228 A C 2.180 179.700 177.584 -0.107 0.000 1.169 228 A CA 1.209 53.242 52.037 -0.007 0.000 0.635 228 A CB -1.450 17.559 19.000 0.016 0.000 0.810 228 A HN 0.199 nan 8.150 nan 0.000 0.445 229 L N -0.466 120.723 121.223 -0.056 0.000 2.179 229 L HA 0.064 4.404 4.340 0.001 0.000 0.208 229 L C 2.085 178.971 176.870 0.026 0.000 1.096 229 L CA 1.279 56.063 54.840 -0.093 0.000 0.779 229 L CB -0.382 41.644 42.059 -0.056 0.000 0.922 229 L HN 0.374 nan 8.230 nan 0.000 0.443 230 L N -1.496 119.801 121.223 0.123 0.000 2.093 230 L HA -0.167 4.174 4.340 0.001 0.000 0.208 230 L C 2.389 179.426 176.870 0.279 0.000 1.085 230 L CA 0.683 55.655 54.840 0.220 0.000 0.755 230 L CB -0.692 41.535 42.059 0.279 0.000 0.904 230 L HN 0.311 nan 8.230 nan 0.000 0.435 231 L N -0.211 121.095 121.223 0.139 0.000 2.017 231 L HA -0.192 4.148 4.340 0.001 0.000 0.208 231 L C 2.451 179.188 176.870 -0.221 0.000 1.073 231 L CA 1.834 56.504 54.840 -0.283 0.000 0.745 231 L CB -0.392 41.328 42.059 -0.565 0.000 0.894 231 L HN 0.166 nan 8.230 nan 0.000 0.432 232 M N -1.703 117.778 119.600 -0.198 0.000 2.213 232 M HA -0.219 4.262 4.480 0.001 0.000 0.263 232 M C 2.264 178.482 176.300 -0.136 0.000 1.062 232 M CA 1.698 56.869 55.300 -0.216 0.000 1.105 232 M CB -0.599 31.845 32.600 -0.259 0.000 1.385 232 M HN 0.461 nan 8.290 nan 0.000 0.417 233 H N 0.757 119.752 119.070 -0.125 0.000 2.290 233 H HA -0.154 4.402 4.556 0.000 0.000 0.298 233 H C 1.923 177.166 175.328 -0.142 0.000 1.087 233 H CA 1.985 57.969 56.048 -0.106 0.000 1.291 233 H CB 0.224 29.994 29.762 0.013 0.000 1.369 233 H HN 0.188 nan 8.280 nan 0.000 0.492 234 E N 0.607 120.879 120.200 0.121 0.000 2.106 234 E HA -0.126 4.224 4.350 0.001 0.000 0.192 234 E C 2.593 179.175 176.600 -0.031 0.000 0.984 234 E CA 0.801 57.284 56.400 0.139 0.000 0.806 234 E CB -0.351 29.481 29.700 0.219 0.000 0.750 234 E HN 0.556 nan 8.360 nan 0.000 0.458 235 L N 0.473 121.620 121.223 -0.127 0.000 2.127 235 L HA -0.150 4.191 4.340 0.001 0.000 0.211 235 L C 2.430 179.153 176.870 -0.245 0.000 1.089 235 L CA 0.745 55.484 54.840 -0.169 0.000 0.757 235 L CB -0.366 41.553 42.059 -0.234 0.000 0.899 235 L HN 0.107 nan 8.230 nan 0.000 0.434 236 I N -1.277 119.080 120.570 -0.356 0.000 2.252 236 I HA -0.282 3.889 4.170 0.001 0.000 0.245 236 I C 2.567 178.285 176.117 -0.666 0.000 1.102 236 I CA 0.880 61.866 61.300 -0.524 0.000 1.385 236 I CB -0.472 37.200 38.000 -0.546 0.000 1.064 236 I HN 0.305 nan 8.210 nan 0.000 0.414 237 H N 0.195 119.035 119.070 -0.383 0.000 2.387 237 H HA -0.099 4.457 4.556 0.000 0.000 0.299 237 H C 2.451 177.703 175.328 -0.125 0.000 1.090 237 H CA 1.371 57.280 56.048 -0.231 0.000 1.332 237 H CB -0.317 29.400 29.762 -0.075 0.000 1.386 237 H HN 0.162 nan 8.280 nan 0.000 0.516 238 V N 1.037 120.958 119.914 0.012 0.000 2.358 238 V HA -0.212 3.908 4.120 0.001 0.000 0.246 238 V C 2.684 178.786 176.094 0.013 0.000 1.047 238 V CA 1.369 63.692 62.300 0.038 0.000 1.035 238 V CB -0.703 31.135 31.823 0.026 0.000 0.658 238 V HN 0.196 nan 8.190 nan 0.000 0.452 239 L N 0.113 121.285 121.223 -0.085 0.000 2.012 239 L HA -0.230 4.110 4.340 0.001 0.000 0.210 239 L C 2.384 179.346 176.870 0.153 0.000 1.073 239 L CA 2.200 57.030 54.840 -0.017 0.000 0.748 239 L CB -0.932 41.036 42.059 -0.151 0.000 0.891 239 L HN 0.462 nan 8.230 nan 0.000 0.431 240 H N -1.469 117.634 119.070 0.055 0.000 2.352 240 H HA -0.111 4.446 4.556 0.001 0.000 0.299 240 H C 2.057 177.450 175.328 0.109 0.000 1.097 240 H CA 0.699 56.773 56.048 0.043 0.000 1.311 240 H CB -0.312 29.446 29.762 -0.007 0.000 1.377 240 H HN 0.549 nan 8.280 nan 0.000 0.504 241 G N 0.615 109.552 108.800 0.230 0.000 2.402 241 G HA2 -0.175 3.785 3.960 0.001 0.000 0.216 241 G HA3 -0.175 3.785 3.960 0.001 0.000 0.216 241 G C 1.654 176.653 174.900 0.165 0.000 1.162 241 G CA 0.409 45.619 45.100 0.184 0.000 0.777 241 G HN 0.214 nan 8.290 nan 0.000 0.539 242 L N -0.974 120.324 121.223 0.124 0.000 2.079 242 L HA -0.108 4.233 4.340 0.001 0.000 0.210 242 L C 2.377 179.226 176.870 -0.035 0.000 1.081 242 L CA 0.950 55.806 54.840 0.027 0.000 0.752 242 L CB -0.329 41.699 42.059 -0.051 0.000 0.896 242 L HN 0.212 nan 8.230 nan 0.000 0.433 243 Y N -0.081 120.273 120.300 0.089 0.000 2.529 243 Y HA 0.121 4.672 4.550 0.001 0.000 0.290 243 Y C 1.728 177.773 175.900 0.242 0.000 1.177 243 Y CA 0.522 58.695 58.100 0.122 0.000 1.305 243 Y CB -0.078 38.446 38.460 0.106 0.000 1.047 243 Y HN 0.276 nan 8.280 nan 0.000 0.522 244 G N 0.459 109.439 108.800 0.299 0.000 2.198 244 G HA2 -0.340 3.621 3.960 0.001 0.000 0.260 244 G HA3 -0.340 3.621 3.960 0.001 0.000 0.260 244 G C 0.572 175.622 174.900 0.249 0.000 1.025 244 G CA 0.584 45.849 45.100 0.276 0.000 0.769 244 G HN 0.440 nan 8.290 nan 0.000 0.507 245 M N -0.113 119.609 119.600 0.203 0.000 2.576 245 M HA 0.213 4.694 4.480 0.001 0.000 0.322 245 M C 0.940 177.243 176.300 0.004 0.000 1.184 245 M CA -0.168 55.174 55.300 0.070 0.000 0.967 245 M CB 0.728 33.291 32.600 -0.060 0.000 1.372 245 M HN 0.382 nan 8.290 nan 0.000 0.509 246 Q N 2.026 121.875 119.800 0.082 0.000 2.263 246 Q HA 0.113 4.454 4.340 0.001 0.000 0.289 246 Q C -0.796 175.209 176.000 0.008 0.000 1.061 246 Q CA 0.123 55.966 55.803 0.066 0.000 0.927 246 Q CB 0.847 29.628 28.738 0.072 0.000 1.154 246 Q HN 0.137 nan 8.270 nan 0.000 0.378 247 V N 4.376 124.290 119.914 0.000 0.000 2.455 247 V HA 0.073 4.193 4.120 0.001 0.000 0.273 247 V C 0.579 176.674 176.094 0.002 0.000 1.045 247 V CA -0.147 62.162 62.300 0.015 0.000 0.976 247 V CB 1.001 32.873 31.823 0.081 0.000 0.993 247 V HN 0.838 nan 8.190 nan 0.000 0.475 248 S N 4.123 119.813 115.700 -0.017 0.000 2.608 248 S HA 0.183 4.653 4.470 0.001 0.000 0.261 248 S C 0.780 175.397 174.600 0.028 0.000 1.314 248 S CA -0.187 57.984 58.200 -0.049 0.000 0.992 248 S CB 0.589 63.760 63.200 -0.049 0.000 0.935 248 S HN 1.196 nan 8.310 nan 0.000 0.564 249 S N 1.807 117.515 115.700 0.013 0.000 2.784 249 S HA 0.057 4.528 4.470 0.001 0.000 0.322 249 S C -0.396 174.300 174.600 0.159 0.000 1.234 249 S CA 0.309 58.545 58.200 0.059 0.000 1.064 249 S CB -0.431 62.791 63.200 0.038 0.000 0.787 249 S HN 0.989 nan 8.310 nan 0.000 0.506 250 H N 0.432 119.513 119.070 0.017 0.000 3.601 250 H HA 0.447 5.004 4.556 0.001 0.000 0.404 250 H C -1.325 174.018 175.328 0.025 0.000 1.650 250 H CA 0.062 56.126 56.048 0.027 0.000 1.665 250 H CB 0.491 30.279 29.762 0.043 0.000 2.399 250 H HN 0.764 nan 8.280 nan 0.000 0.460 251 E N 5.270 125.318 120.200 -0.254 0.000 2.879 251 E HA 0.248 4.598 4.350 0.001 0.000 0.345 251 E C -1.437 175.071 176.600 -0.153 0.000 0.955 251 E CA -0.357 55.930 56.400 -0.189 0.000 0.801 251 E CB 0.336 30.005 29.700 -0.052 0.000 1.324 251 E HN 0.350 nan 8.360 nan 0.000 0.417 252 I N 3.019 123.493 120.570 -0.159 0.000 5.332 252 I HA 0.480 4.650 4.170 0.001 0.000 0.185 252 I C 0.875 176.937 176.117 -0.092 0.000 0.648 252 I CA -0.524 60.703 61.300 -0.121 0.000 2.628 252 I CB -0.174 37.755 38.000 -0.117 0.000 1.382 252 I HN 0.719 nan 8.210 nan 0.000 0.502 253 I N -1.202 119.317 120.570 -0.085 0.000 2.649 253 I HA 0.383 4.554 4.170 0.001 0.000 0.275 253 I C -2.385 173.692 176.117 -0.067 0.000 1.153 253 I CA -1.209 60.042 61.300 -0.081 0.000 1.069 253 I CB 1.166 39.108 38.000 -0.097 0.000 1.227 253 I HN 0.102 nan 8.210 nan 0.000 0.505 254 P HA -0.035 nan 4.420 nan 0.000 0.212 254 P C 0.552 177.824 177.300 -0.046 0.000 1.180 254 P CA 0.975 64.050 63.100 -0.041 0.000 0.906 254 P CB 0.269 31.951 31.700 -0.029 0.000 0.782 255 S N -0.776 114.891 115.700 -0.055 0.000 2.413 255 S HA 0.238 4.709 4.470 0.001 0.000 0.170 255 S C -0.921 173.620 174.600 -0.099 0.000 1.294 255 S CA -0.822 57.339 58.200 -0.065 0.000 1.201 255 S CB -0.621 62.552 63.200 -0.045 0.000 1.328 255 S HN 0.090 nan 8.310 nan 0.000 0.418 256 K N 3.016 123.333 120.400 -0.139 0.000 2.354 256 K HA 0.516 4.837 4.320 0.001 0.000 0.257 256 K C 0.154 176.616 176.600 -0.230 0.000 1.062 256 K CA -0.608 55.544 56.287 -0.224 0.000 0.971 256 K CB 1.052 33.377 32.500 -0.291 0.000 1.305 256 K HN 0.543 nan 8.250 nan 0.000 0.449 257 Q N 2.380 122.037 119.800 -0.239 0.000 2.015 257 Q HA -0.145 4.195 4.340 0.001 0.000 0.167 257 Q C 0.579 176.370 176.000 -0.347 0.000 0.695 257 Q CA 0.416 56.069 55.803 -0.250 0.000 0.805 257 Q CB -0.061 28.581 28.738 -0.159 0.000 1.201 257 Q HN 0.713 nan 8.270 nan 0.000 0.370 258 E N 1.067 121.113 120.200 -0.257 0.000 2.463 258 E HA -0.051 4.299 4.350 0.001 0.000 0.201 258 E C 0.608 176.956 176.600 -0.420 0.000 1.045 258 E CA 0.382 56.634 56.400 -0.246 0.000 0.872 258 E CB -0.148 29.519 29.700 -0.054 0.000 0.797 258 E HN 0.279 nan 8.360 nan 0.000 0.538 259 I N 0.886 121.187 120.570 -0.448 0.000 2.532 259 I HA 0.150 4.320 4.170 0.001 0.000 0.292 259 I C -1.227 174.543 176.117 -0.578 0.000 1.014 259 I CA -0.944 60.164 61.300 -0.321 0.000 1.340 259 I CB 0.463 38.361 38.000 -0.171 0.000 1.422 259 I HN -0.053 nan 8.210 nan 0.000 0.528 260 Y N 7.572 127.884 120.300 0.021 0.000 2.349 260 Y HA 0.528 5.078 4.550 0.001 0.000 0.324 260 Y C 0.365 176.297 175.900 0.053 0.000 1.005 260 Y CA -0.433 57.684 58.100 0.028 0.000 1.240 260 Y CB 1.480 39.957 38.460 0.029 0.000 1.117 260 Y HN 0.586 nan 8.280 nan 0.000 0.463 261 M N 0.284 119.980 119.600 0.160 0.000 1.533 261 M HA 0.000 4.480 4.480 0.001 0.000 0.168 261 M C 0.045 176.435 176.300 0.150 0.000 1.480 261 M CA 0.578 55.973 55.300 0.157 0.000 0.709 261 M CB 0.933 33.620 32.600 0.144 0.000 1.632 261 M HN 0.541 nan 8.290 nan 0.000 0.633 262 Q N -0.792 119.096 119.800 0.147 0.000 2.427 262 Q HA 0.218 4.558 4.340 0.001 0.000 0.249 262 Q C 0.169 176.293 176.000 0.207 0.000 0.783 262 Q CA 0.631 56.538 55.803 0.174 0.000 0.978 262 Q CB 1.650 30.514 28.738 0.209 0.000 1.273 262 Q HN 0.755 nan 8.270 nan 0.000 0.524 263 H N -1.587 117.495 119.070 0.020 0.000 3.619 263 H HA 0.571 5.128 4.556 0.001 0.000 0.314 263 H C -1.192 174.055 175.328 -0.136 0.000 1.587 263 H CA -0.246 55.788 56.048 -0.023 0.000 1.172 263 H CB 1.045 30.815 29.762 0.014 0.000 1.730 263 H HN -0.135 nan 8.280 nan 0.000 0.780 264 T N 0.373 114.688 114.554 -0.399 0.000 3.933 264 T HA 0.427 4.777 4.350 0.001 0.000 0.357 264 T C -2.199 172.488 174.700 -0.023 0.000 1.077 264 T CA -0.527 61.198 62.100 -0.625 0.000 1.082 264 T CB 0.471 69.065 68.868 -0.456 0.000 1.158 264 T HN 0.588 nan 8.240 nan 0.000 0.472 265 Y N 2.829 123.075 120.300 -0.090 0.000 2.521 265 Y HA 0.481 5.031 4.550 0.001 0.000 0.328 265 Y C -2.761 173.307 175.900 0.280 0.000 1.151 265 Y CA -1.705 56.501 58.100 0.176 0.000 1.054 265 Y CB 1.601 40.252 38.460 0.319 0.000 1.338 265 Y HN 0.410 nan 8.280 nan 0.000 0.453 266 P HA 0.114 nan 4.420 nan 0.000 0.266 266 P C -0.998 176.389 177.300 0.145 0.000 1.180 266 P CA 0.750 63.786 63.100 -0.106 0.000 0.765 266 P CB 0.529 32.030 31.700 -0.332 0.000 0.806 267 I N 0.419 121.074 120.570 0.141 0.000 3.511 267 I HA 0.427 4.598 4.170 0.001 0.000 0.314 267 I C -1.192 174.962 176.117 0.062 0.000 1.231 267 I CA -0.638 60.749 61.300 0.145 0.000 0.989 267 I CB 1.539 39.636 38.000 0.162 0.000 1.331 267 I HN 0.341 nan 8.210 nan 0.000 0.465 268 S N 1.003 116.722 115.700 0.032 0.000 2.501 268 S HA 0.747 5.217 4.470 0.001 0.000 0.301 268 S C 0.604 175.206 174.600 0.003 0.000 1.096 268 S CA -0.044 58.169 58.200 0.022 0.000 1.063 268 S CB 1.509 64.722 63.200 0.021 0.000 1.042 268 S HN 0.947 nan 8.310 nan 0.000 0.494 269 A N 1.562 124.413 122.820 0.052 0.000 1.978 269 A HA -0.101 4.220 4.320 0.001 0.000 0.220 269 A C 2.002 179.664 177.584 0.130 0.000 1.170 269 A CA 1.978 54.041 52.037 0.045 0.000 0.636 269 A CB -1.123 17.973 19.000 0.161 0.000 0.810 269 A HN 1.002 nan 8.150 nan 0.000 0.448 270 E N 0.366 120.668 120.200 0.169 0.000 2.097 270 E HA -0.221 4.129 4.350 0.001 0.000 0.196 270 E C 1.836 178.578 176.600 0.237 0.000 1.000 270 E CA 1.832 58.368 56.400 0.227 0.000 0.804 270 E CB -0.168 29.613 29.700 0.135 0.000 0.740 270 E HN 0.563 nan 8.360 nan 0.000 0.454 271 E N -0.262 119.968 120.200 0.050 0.000 2.072 271 E HA -0.132 4.219 4.350 0.001 0.000 0.191 271 E C 2.075 178.530 176.600 -0.241 0.000 0.985 271 E CA 0.689 56.996 56.400 -0.155 0.000 0.801 271 E CB -0.295 29.070 29.700 -0.558 0.000 0.750 271 E HN 0.264 nan 8.360 nan 0.000 0.452 272 L N -0.028 121.071 121.223 -0.207 0.000 2.046 272 L HA -0.116 4.225 4.340 0.001 0.000 0.208 272 L C 2.245 179.101 176.870 -0.022 0.000 1.077 272 L CA 1.310 56.063 54.840 -0.146 0.000 0.747 272 L CB -0.934 41.014 42.059 -0.184 0.000 0.896 272 L HN 0.042 nan 8.230 nan 0.000 0.432 273 F N -0.137 119.795 119.950 -0.030 0.000 2.102 273 F HA -0.208 4.319 4.527 0.001 0.000 0.298 273 F C 2.569 178.349 175.800 -0.033 0.000 1.105 273 F CA 1.757 59.712 58.000 -0.076 0.000 1.239 273 F CB -1.275 37.609 39.000 -0.193 0.000 0.991 273 F HN 0.030 nan 8.300 nan 0.000 0.474 274 T N 0.071 114.741 114.554 0.193 0.000 2.720 274 T HA -0.249 4.102 4.350 0.001 0.000 0.268 274 T C 1.790 176.479 174.700 -0.019 0.000 1.037 274 T CA 1.530 63.606 62.100 -0.041 0.000 1.144 274 T CB -0.714 67.896 68.868 -0.429 0.000 0.864 274 T HN 0.189 nan 8.240 nan 0.000 0.444 275 F N 1.581 121.496 119.950 -0.059 0.000 2.113 275 F HA 0.236 4.763 4.527 0.001 0.000 0.297 275 F C 1.611 177.432 175.800 0.035 0.000 1.103 275 F CA 1.146 59.163 58.000 0.028 0.000 1.248 275 F CB -0.729 38.290 39.000 0.032 0.000 0.999 275 F HN 0.403 nan 8.300 nan 0.000 0.475 276 G N -0.329 108.525 108.800 0.090 0.000 2.593 276 G HA2 0.257 4.217 3.960 0.001 0.000 0.237 276 G HA3 0.257 4.217 3.960 0.001 0.000 0.237 276 G C 0.629 175.545 174.900 0.027 0.000 1.312 276 G CA 0.009 45.129 45.100 0.033 0.000 0.896 276 G HN 1.622 nan 8.290 nan 0.000 0.574 277 G N -1.924 106.877 108.800 0.002 0.000 2.569 277 G HA2 0.028 3.988 3.960 0.001 0.000 0.259 277 G HA3 0.028 3.988 3.960 0.001 0.000 0.259 277 G C 0.879 175.838 174.900 0.098 0.000 1.263 277 G CA 1.348 46.464 45.100 0.027 0.000 0.928 277 G HN 1.933 nan 8.290 nan 0.000 0.572 278 Q N -0.538 119.334 119.800 0.120 0.000 2.224 278 Q HA 0.050 4.390 4.340 0.001 0.000 0.203 278 Q C 2.130 178.210 176.000 0.134 0.000 0.970 278 Q CA 2.322 58.193 55.803 0.113 0.000 0.865 278 Q CB -0.457 28.348 28.738 0.111 0.000 0.922 278 Q HN 0.610 nan 8.270 nan 0.000 0.445 279 D N -0.542 119.982 120.400 0.206 0.000 2.149 279 D HA -0.160 4.480 4.640 0.001 0.000 0.198 279 D C 1.488 177.845 176.300 0.095 0.000 0.990 279 D CA 1.418 55.538 54.000 0.199 0.000 0.839 279 D CB -0.262 40.721 40.800 0.306 0.000 0.948 279 D HN 0.396 nan 8.370 nan 0.000 0.460 280 A N 0.588 123.457 122.820 0.081 0.000 2.024 280 A HA -0.181 4.140 4.320 0.001 0.000 0.220 280 A C 1.803 179.365 177.584 -0.036 0.000 1.164 280 A CA 1.197 53.219 52.037 -0.025 0.000 0.643 280 A CB -0.358 18.711 19.000 0.114 0.000 0.806 280 A HN 0.144 nan 8.150 nan 0.000 0.451 281 N N -0.147 118.571 118.700 0.030 0.000 2.521 281 N HA 0.042 4.782 4.740 0.001 0.000 0.188 281 N C 1.142 176.656 175.510 0.006 0.000 1.146 281 N CA 0.470 53.534 53.050 0.022 0.000 0.893 281 N CB -0.182 38.325 38.487 0.035 0.000 0.975 281 N HN 0.532 nan 8.380 nan 0.000 0.451 282 L N 0.211 121.437 121.223 0.005 0.000 2.552 282 L HA 0.157 4.497 4.340 0.001 0.000 0.227 282 L C 0.437 177.293 176.870 -0.024 0.000 1.146 282 L CA 0.309 55.156 54.840 0.010 0.000 0.858 282 L CB 0.007 42.111 42.059 0.076 0.000 0.969 282 L HN -0.008 nan 8.230 nan 0.000 0.451 283 I N 0.244 120.771 120.570 -0.072 0.000 2.325 283 I HA 0.058 4.229 4.170 0.001 0.000 0.291 283 I C 0.931 177.035 176.117 -0.022 0.000 1.019 283 I CA -0.326 60.924 61.300 -0.084 0.000 1.302 283 I CB 1.260 39.121 38.000 -0.232 0.000 1.401 283 I HN 0.074 nan 8.210 nan 0.000 0.485 284 S N 5.537 121.240 115.700 0.006 0.000 2.573 284 S HA 0.028 4.499 4.470 0.001 0.000 0.277 284 S C 1.048 175.680 174.600 0.054 0.000 1.346 284 S CA -0.541 57.674 58.200 0.025 0.000 1.034 284 S CB 1.019 64.233 63.200 0.024 0.000 0.879 284 S HN 0.616 nan 8.310 nan 0.000 0.528 285 I N 1.202 121.800 120.570 0.047 0.000 2.454 285 I HA -0.124 4.046 4.170 0.001 0.000 0.254 285 I C 1.648 177.806 176.117 0.069 0.000 1.156 285 I CA 1.421 62.756 61.300 0.058 0.000 1.433 285 I CB -0.799 37.219 38.000 0.031 0.000 1.082 285 I HN 0.754 nan 8.210 nan 0.000 0.432 286 D N 0.451 120.889 120.400 0.064 0.000 2.097 286 D HA -0.173 4.467 4.640 0.001 0.000 0.195 286 D C 2.310 178.677 176.300 0.112 0.000 0.989 286 D CA 1.823 55.867 54.000 0.073 0.000 0.827 286 D CB -0.076 40.761 40.800 0.062 0.000 0.966 286 D HN 0.413 nan 8.370 nan 0.000 0.456 287 I N 1.012 121.669 120.570 0.145 0.000 2.252 287 I HA -0.214 3.956 4.170 0.001 0.000 0.245 287 I C 2.342 178.587 176.117 0.212 0.000 1.102 287 I CA 0.969 62.407 61.300 0.229 0.000 1.385 287 I CB -0.055 38.124 38.000 0.299 0.000 1.064 287 I HN -0.100 nan 8.210 nan 0.000 0.414 288 K N 0.458 120.984 120.400 0.209 0.000 2.147 288 K HA -0.197 4.123 4.320 0.001 0.000 0.205 288 K C 1.945 178.682 176.600 0.228 0.000 1.049 288 K CA 1.280 57.739 56.287 0.287 0.000 0.936 288 K CB -0.306 32.370 32.500 0.293 0.000 0.722 288 K HN 0.355 nan 8.250 nan 0.000 0.446 289 N N 1.186 119.975 118.700 0.148 0.000 2.216 289 N HA -0.148 4.593 4.740 0.001 0.000 0.183 289 N C 1.000 176.597 175.510 0.145 0.000 1.017 289 N CA 1.123 54.245 53.050 0.120 0.000 0.861 289 N CB 0.143 38.669 38.487 0.064 0.000 0.986 289 N HN 0.129 nan 8.380 nan 0.000 0.428 290 D N 1.223 121.691 120.400 0.114 0.000 2.097 290 D HA -0.098 4.542 4.640 0.001 0.000 0.197 290 D C 2.203 178.539 176.300 0.060 0.000 0.984 290 D CA 0.571 54.614 54.000 0.071 0.000 0.826 290 D CB -0.317 40.507 40.800 0.040 0.000 0.973 290 D HN 0.300 nan 8.370 nan 0.000 0.460 291 L N -0.084 121.193 121.223 0.090 0.000 2.012 291 L HA -0.222 4.118 4.340 0.001 0.000 0.210 291 L C 2.555 179.489 176.870 0.107 0.000 1.073 291 L CA 1.198 56.099 54.840 0.103 0.000 0.748 291 L CB -0.622 41.553 42.059 0.192 0.000 0.891 291 L HN 0.076 nan 8.230 nan 0.000 0.431 292 Y N 1.111 121.384 120.300 -0.045 0.000 2.097 292 Y HA -0.285 4.266 4.550 0.001 0.000 0.282 292 Y C 2.682 178.494 175.900 -0.147 0.000 1.152 292 Y CA 1.780 59.686 58.100 -0.324 0.000 1.136 292 Y CB -0.095 38.153 38.460 -0.354 0.000 0.975 292 Y HN 0.109 nan 8.280 nan 0.000 0.498 293 E N 0.622 120.821 120.200 -0.001 0.000 2.118 293 E HA -0.225 4.125 4.350 0.001 0.000 0.195 293 E C 2.152 178.668 176.600 -0.140 0.000 0.992 293 E CA 1.225 57.576 56.400 -0.083 0.000 0.804 293 E CB -0.353 29.372 29.700 0.042 0.000 0.741 293 E HN 0.432 nan 8.360 nan 0.000 0.458 294 K N 0.724 121.081 120.400 -0.071 0.000 2.026 294 K HA -0.090 4.230 4.320 0.001 0.000 0.208 294 K C 1.986 178.549 176.600 -0.061 0.000 1.048 294 K CA 1.464 57.723 56.287 -0.047 0.000 0.929 294 K CB -0.271 32.223 32.500 -0.010 0.000 0.713 294 K HN 0.043 nan 8.250 nan 0.000 0.439 295 T N 2.327 116.845 114.554 -0.059 0.000 2.821 295 T HA -0.125 4.225 4.350 0.001 0.000 0.267 295 T C 1.729 176.327 174.700 -0.170 0.000 1.046 295 T CA 1.005 63.093 62.100 -0.022 0.000 1.139 295 T CB -0.157 68.773 68.868 0.103 0.000 0.871 295 T HN 0.168 nan 8.240 nan 0.000 0.454 296 L N 2.007 122.975 121.223 -0.425 0.000 2.083 296 L HA -0.017 4.324 4.340 0.001 0.000 0.209 296 L C 2.028 178.618 176.870 -0.466 0.000 1.083 296 L CA 1.682 55.951 54.840 -0.952 0.000 0.752 296 L CB -0.813 40.622 42.059 -1.039 0.000 0.899 296 L HN 0.170 nan 8.230 nan 0.000 0.433 297 N N -0.461 118.079 118.700 -0.267 0.000 2.188 297 N HA -0.182 4.558 4.740 0.001 0.000 0.184 297 N C 1.321 176.772 175.510 -0.098 0.000 1.018 297 N CA 1.486 54.442 53.050 -0.157 0.000 0.858 297 N CB -0.020 38.403 38.487 -0.105 0.000 0.989 297 N HN 0.458 nan 8.380 nan 0.000 0.426 298 D N -0.044 120.331 120.400 -0.042 0.000 2.117 298 D HA -0.155 4.485 4.640 0.001 0.000 0.197 298 D C 1.655 177.944 176.300 -0.019 0.000 0.987 298 D CA 0.976 54.964 54.000 -0.019 0.000 0.829 298 D CB -0.443 40.398 40.800 0.069 0.000 0.961 298 D HN 0.328 nan 8.370 nan 0.000 0.460 299 Y N 1.332 121.531 120.300 -0.169 0.000 2.293 299 Y HA -0.062 4.489 4.550 0.001 0.000 0.291 299 Y C 2.291 178.134 175.900 -0.094 0.000 1.137 299 Y CA 0.593 58.650 58.100 -0.072 0.000 1.202 299 Y CB -0.238 38.285 38.460 0.104 0.000 0.990 299 Y HN -0.041 nan 8.280 nan 0.000 0.537 300 K N -0.558 119.814 120.400 -0.047 0.000 2.097 300 K HA -0.080 4.240 4.320 0.001 0.000 0.205 300 K C 2.328 178.808 176.600 -0.199 0.000 1.050 300 K CA 1.013 57.208 56.287 -0.153 0.000 0.938 300 K CB -0.260 32.150 32.500 -0.151 0.000 0.718 300 K HN 0.215 nan 8.250 nan 0.000 0.442 301 A N 1.300 124.015 122.820 -0.176 0.000 1.969 301 A HA -0.103 4.217 4.320 0.001 0.000 0.218 301 A C 2.050 179.483 177.584 -0.251 0.000 1.169 301 A CA 1.121 53.052 52.037 -0.177 0.000 0.635 301 A CB -0.456 18.463 19.000 -0.136 0.000 0.810 301 A HN 0.160 nan 8.150 nan 0.000 0.445 302 I N -0.491 119.848 120.570 -0.385 0.000 2.353 302 I HA -0.213 3.958 4.170 0.001 0.000 0.248 302 I C 2.914 178.776 176.117 -0.425 0.000 1.119 302 I CA 0.864 61.836 61.300 -0.547 0.000 1.417 302 I CB -0.253 37.189 38.000 -0.929 0.000 1.078 302 I HN 0.359 nan 8.210 nan 0.000 0.421 303 A N 0.692 123.168 122.820 -0.573 0.000 1.933 303 A HA -0.263 4.057 4.320 0.001 0.000 0.218 303 A C 2.149 179.524 177.584 -0.349 0.000 1.175 303 A CA 2.014 53.509 52.037 -0.903 0.000 0.628 303 A CB -0.963 17.238 19.000 -1.332 0.000 0.814 303 A HN 0.543 nan 8.150 nan 0.000 0.444 304 N N -0.499 118.051 118.700 -0.251 0.000 2.188 304 N HA -0.167 4.574 4.740 0.001 0.000 0.184 304 N C 1.738 177.210 175.510 -0.064 0.000 1.018 304 N CA 1.343 54.318 53.050 -0.125 0.000 0.858 304 N CB -0.133 38.287 38.487 -0.111 0.000 0.989 304 N HN 0.498 nan 8.380 nan 0.000 0.426 305 K N 0.998 121.350 120.400 -0.080 0.000 2.001 305 K HA -0.076 4.244 4.320 0.001 0.000 0.208 305 K C 2.187 178.832 176.600 0.075 0.000 1.048 305 K CA 0.616 56.902 56.287 -0.002 0.000 0.932 305 K CB -0.342 32.157 32.500 -0.000 0.000 0.715 305 K HN 0.206 nan 8.250 nan 0.000 0.437 306 L N 1.423 122.698 121.223 0.087 0.000 2.051 306 L HA -0.249 4.091 4.340 0.001 0.000 0.214 306 L C 2.003 179.007 176.870 0.223 0.000 1.076 306 L CA 1.523 56.481 54.840 0.197 0.000 0.758 306 L CB -0.314 41.777 42.059 0.052 0.000 0.890 306 L HN 0.188 nan 8.230 nan 0.000 0.433 307 S N -0.722 115.132 115.700 0.257 0.000 2.469 307 S HA -0.141 4.329 4.470 0.001 0.000 0.238 307 S C 1.625 176.294 174.600 0.114 0.000 0.998 307 S CA 0.801 59.164 58.200 0.272 0.000 0.957 307 S CB -0.033 63.255 63.200 0.147 0.000 0.764 307 S HN 0.534 nan 8.310 nan 0.000 0.514 308 Q N 0.420 120.259 119.800 0.065 0.000 2.396 308 Q HA 0.187 4.528 4.340 0.001 0.000 0.209 308 Q C 0.286 176.268 176.000 -0.029 0.000 0.906 308 Q CA 0.143 55.953 55.803 0.013 0.000 0.927 308 Q CB -0.029 28.712 28.738 0.004 0.000 1.069 308 Q HN 0.336 nan 8.270 nan 0.000 0.523 309 V N 3.048 122.922 119.914 -0.067 0.000 2.493 309 V HA -0.025 4.096 4.120 0.001 0.000 0.292 309 V C 1.351 177.339 176.094 -0.177 0.000 1.016 309 V CA 1.358 63.515 62.300 -0.238 0.000 1.097 309 V CB 0.561 32.019 31.823 -0.608 0.000 0.947 309 V HN 0.404 nan 8.190 nan 0.000 0.479 310 T N -0.575 113.885 114.554 -0.156 0.000 3.016 310 T HA 0.291 4.641 4.350 0.001 0.000 0.271 310 T C 0.404 175.054 174.700 -0.084 0.000 0.968 310 T CA 0.401 62.448 62.100 -0.088 0.000 0.891 310 T CB 0.373 69.213 68.868 -0.047 0.000 1.149 310 T HN 0.817 nan 8.240 nan 0.000 0.524 311 S N -0.326 115.302 115.700 -0.121 0.000 2.643 311 S HA 0.741 5.211 4.470 0.001 0.000 0.270 311 S C -1.337 173.224 174.600 -0.065 0.000 1.166 311 S CA -0.788 57.371 58.200 -0.069 0.000 0.815 311 S CB 1.683 64.859 63.200 -0.040 0.000 1.139 311 S HN 0.661 nan 8.310 nan 0.000 0.472 312 C N 1.825 121.122 119.300 -0.005 0.000 2.985 312 C HA 0.604 5.064 4.460 0.001 0.000 0.314 312 C C 1.382 176.378 174.990 0.009 0.000 1.215 312 C CA -0.106 58.932 59.018 0.034 0.000 1.414 312 C CB 1.122 28.913 27.740 0.086 0.000 1.842 312 C HN 1.085 nan 8.230 nan 0.000 0.477 313 N N 2.016 120.720 118.700 0.006 0.000 2.216 313 N HA -0.099 4.641 4.740 0.001 0.000 0.183 313 N C 0.099 175.598 175.510 -0.018 0.000 1.017 313 N CA 0.945 53.991 53.050 -0.007 0.000 0.861 313 N CB -0.279 38.202 38.487 -0.009 0.000 0.986 313 N HN 0.810 nan 8.380 nan 0.000 0.428 314 D N 2.477 122.859 120.400 -0.031 0.000 2.339 314 D HA 0.142 4.783 4.640 0.001 0.000 0.241 314 D C -1.390 174.886 176.300 -0.039 0.000 1.183 314 D CA -1.877 52.095 54.000 -0.047 0.000 0.859 314 D CB 1.777 42.529 40.800 -0.080 0.000 1.067 314 D HN 0.123 nan 8.370 nan 0.000 0.484 315 P HA -0.070 nan 4.420 nan 0.000 0.226 315 P C 0.478 177.768 177.300 -0.017 0.000 1.153 315 P CA 0.451 63.542 63.100 -0.016 0.000 0.777 315 P CB 0.526 32.219 31.700 -0.012 0.000 0.794 316 N N -0.060 118.623 118.700 -0.029 0.000 2.461 316 N HA 0.097 4.837 4.740 0.001 0.000 0.188 316 N C 0.623 176.116 175.510 -0.028 0.000 1.134 316 N CA 0.324 53.361 53.050 -0.023 0.000 0.878 316 N CB 0.357 38.828 38.487 -0.026 0.000 0.972 316 N HN 0.331 nan 8.380 nan 0.000 0.456 317 I N 0.916 121.451 120.570 -0.058 0.000 2.339 317 I HA 0.065 4.235 4.170 0.001 0.000 0.290 317 I C 0.099 176.214 176.117 -0.004 0.000 0.994 317 I CA -0.717 60.519 61.300 -0.107 0.000 1.191 317 I CB 1.542 39.352 38.000 -0.316 0.000 1.343 317 I HN -0.213 nan 8.210 nan 0.000 0.458 318 D N 7.576 128.030 120.400 0.089 0.000 2.352 318 D HA 0.068 4.708 4.640 0.001 0.000 0.245 318 D C 1.261 177.690 176.300 0.215 0.000 1.224 318 D CA -0.284 53.797 54.000 0.135 0.000 0.879 318 D CB 0.941 41.822 40.800 0.136 0.000 1.057 318 D HN 0.310 nan 8.370 nan 0.000 0.491 319 I N 3.460 124.149 120.570 0.198 0.000 2.087 319 I HA -0.304 3.867 4.170 0.001 0.000 0.240 319 I C 1.731 178.051 176.117 0.337 0.000 1.054 319 I CA 1.282 62.764 61.300 0.304 0.000 1.311 319 I CB -0.806 37.292 38.000 0.164 0.000 1.024 319 I HN 0.461 nan 8.210 nan 0.000 0.402 320 D N 0.257 120.788 120.400 0.218 0.000 2.123 320 D HA -0.159 4.481 4.640 0.001 0.000 0.196 320 D C 2.340 178.754 176.300 0.189 0.000 0.992 320 D CA 1.603 55.722 54.000 0.198 0.000 0.833 320 D CB -0.185 40.696 40.800 0.135 0.000 0.954 320 D HN 0.253 nan 8.370 nan 0.000 0.455 321 S N -0.562 115.235 115.700 0.162 0.000 2.359 321 S HA -0.208 4.262 4.470 0.001 0.000 0.224 321 S C 2.022 176.628 174.600 0.010 0.000 1.035 321 S CA 0.962 59.212 58.200 0.083 0.000 1.018 321 S CB -0.359 62.888 63.200 0.078 0.000 0.876 321 S HN 0.214 nan 8.310 nan 0.000 0.448 322 Y N 1.626 121.896 120.300 -0.049 0.000 2.242 322 Y HA 0.062 4.612 4.550 0.000 0.000 0.291 322 Y C 2.420 178.245 175.900 -0.124 0.000 1.137 322 Y CA 1.265 59.210 58.100 -0.260 0.000 1.181 322 Y CB -0.164 38.060 38.460 -0.393 0.000 0.989 322 Y HN 0.242 nan 8.280 nan 0.000 0.527 323 K N -0.344 120.268 120.400 0.353 0.000 2.103 323 K HA -0.213 4.107 4.320 0.001 0.000 0.207 323 K C 1.970 178.710 176.600 0.232 0.000 1.048 323 K CA 1.374 57.901 56.287 0.400 0.000 0.930 323 K CB -0.069 32.687 32.500 0.426 0.000 0.716 323 K HN 0.330 nan 8.250 nan 0.000 0.444 324 Q N 0.493 120.379 119.800 0.142 0.000 2.123 324 Q HA -0.054 4.286 4.340 0.001 0.000 0.199 324 Q C 2.194 178.187 176.000 -0.011 0.000 0.966 324 Q CA 1.095 56.957 55.803 0.100 0.000 0.845 324 Q CB -0.194 28.582 28.738 0.063 0.000 0.907 324 Q HN 0.400 nan 8.270 nan 0.000 0.439 325 I N -0.031 120.426 120.570 -0.188 0.000 2.226 325 I HA -0.287 3.883 4.170 0.001 0.000 0.245 325 I C 1.923 177.896 176.117 -0.240 0.000 1.100 325 I CA 1.260 62.357 61.300 -0.340 0.000 1.374 325 I CB -0.326 37.257 38.000 -0.695 0.000 1.057 325 I HN 0.100 nan 8.210 nan 0.000 0.413 326 Y N 0.464 120.766 120.300 0.005 0.000 2.314 326 Y HA -0.190 4.361 4.550 0.001 0.000 0.293 326 Y C 2.657 178.616 175.900 0.098 0.000 1.129 326 Y CA 0.829 58.998 58.100 0.115 0.000 1.201 326 Y CB -0.844 37.813 38.460 0.328 0.000 0.999 326 Y HN 0.233 nan 8.280 nan 0.000 0.541 327 Q N 0.183 120.118 119.800 0.225 0.000 2.084 327 Q HA -0.304 4.036 4.340 0.001 0.000 0.202 327 Q C 2.219 178.299 176.000 0.133 0.000 0.978 327 Q CA 2.003 57.945 55.803 0.232 0.000 0.844 327 Q CB 0.009 28.948 28.738 0.336 0.000 0.898 327 Q HN 0.433 nan 8.270 nan 0.000 0.426 328 Q N 0.943 120.790 119.800 0.078 0.000 2.046 328 Q HA -0.163 4.177 4.340 0.001 0.000 0.200 328 Q C 1.856 177.849 176.000 -0.010 0.000 0.975 328 Q CA 2.022 57.846 55.803 0.036 0.000 0.836 328 Q CB -0.195 28.546 28.738 0.003 0.000 0.896 328 Q HN 0.253 nan 8.270 nan 0.000 0.428 329 K N -1.037 119.314 120.400 -0.082 0.000 2.009 329 K HA -0.193 4.128 4.320 0.001 0.000 0.210 329 K C 1.331 177.783 176.600 -0.246 0.000 1.049 329 K CA 1.646 57.811 56.287 -0.204 0.000 0.929 329 K CB -0.268 31.988 32.500 -0.408 0.000 0.714 329 K HN 0.320 nan 8.250 nan 0.000 0.440 330 Y N 1.100 121.263 120.300 -0.229 0.000 2.490 330 Y HA 0.112 4.663 4.550 0.001 0.000 0.281 330 Y C 0.178 175.846 175.900 -0.387 0.000 1.174 330 Y CA 0.142 57.922 58.100 -0.533 0.000 1.295 330 Y CB 0.354 37.888 38.460 -1.544 0.000 1.062 330 Y HN 0.138 nan 8.280 nan 0.000 0.522 331 Q N -0.674 119.097 119.800 -0.048 0.000 2.468 331 Q HA -0.214 4.126 4.340 0.001 0.000 0.289 331 Q C -1.117 175.031 176.000 0.248 0.000 1.299 331 Q CA 0.625 56.496 55.803 0.113 0.000 0.838 331 Q CB -2.200 26.634 28.738 0.161 0.000 1.195 331 Q HN 0.318 nan 8.270 nan 0.000 0.456 332 F N 0.339 120.454 119.950 0.275 0.000 2.382 332 F HA 0.343 4.870 4.527 0.001 0.000 0.331 332 F C 1.355 177.309 175.800 0.257 0.000 1.121 332 F CA -0.700 57.459 58.000 0.265 0.000 1.183 332 F CB 0.636 39.802 39.000 0.277 0.000 1.207 332 F HN -0.116 nan 8.300 nan 0.000 0.555 333 D N 0.363 121.018 120.400 0.424 0.000 2.494 333 D HA 0.409 5.049 4.640 0.001 0.000 0.259 333 D C -0.789 175.636 176.300 0.209 0.000 1.109 333 D CA -0.554 53.606 54.000 0.267 0.000 1.040 333 D CB 1.232 42.139 40.800 0.178 0.000 1.175 333 D HN 0.304 nan 8.370 nan 0.000 0.584 334 K N 1.063 121.522 120.400 0.097 0.000 2.463 334 K HA 0.227 4.548 4.320 0.001 0.000 0.255 334 K C -0.751 175.835 176.600 -0.022 0.000 0.942 334 K CA -0.824 55.448 56.287 -0.025 0.000 0.814 334 K CB 1.560 34.011 32.500 -0.081 0.000 1.122 334 K HN 0.409 nan 8.250 nan 0.000 0.425 335 D N 1.008 121.382 120.400 -0.043 0.000 2.393 335 D HA -0.052 4.588 4.640 0.001 0.000 0.246 335 D C 0.989 177.267 176.300 -0.037 0.000 1.275 335 D CA -0.307 53.676 54.000 -0.028 0.000 0.979 335 D CB 0.585 41.366 40.800 -0.031 0.000 1.101 335 D HN 0.375 nan 8.370 nan 0.000 0.505 336 S N -0.387 115.298 115.700 -0.025 0.000 2.419 336 S HA -0.191 4.279 4.470 0.001 0.000 0.233 336 S C 1.204 175.783 174.600 -0.034 0.000 1.016 336 S CA 0.561 58.747 58.200 -0.024 0.000 0.974 336 S CB -0.532 62.660 63.200 -0.015 0.000 0.786 336 S HN 0.487 nan 8.310 nan 0.000 0.492 337 N N 1.675 120.350 118.700 -0.041 0.000 2.550 337 N HA 0.107 4.848 4.740 0.001 0.000 0.186 337 N C 1.426 176.895 175.510 -0.068 0.000 1.110 337 N CA 0.927 53.949 53.050 -0.046 0.000 0.912 337 N CB -0.230 38.231 38.487 -0.043 0.000 0.968 337 N HN 0.731 nan 8.380 nan 0.000 0.448 338 G N 0.787 109.530 108.800 -0.094 0.000 2.176 338 G HA2 -0.311 3.649 3.960 0.001 0.000 0.253 338 G HA3 -0.311 3.649 3.960 0.001 0.000 0.253 338 G C 0.108 174.866 174.900 -0.237 0.000 0.979 338 G CA 0.346 45.357 45.100 -0.148 0.000 0.641 338 G HN 0.490 nan 8.290 nan 0.000 0.530 339 Q N -0.077 119.618 119.800 -0.175 0.000 2.340 339 Q HA 0.582 4.922 4.340 0.001 0.000 0.249 339 Q C -0.272 175.598 176.000 -0.216 0.000 0.957 339 Q CA -0.520 55.184 55.803 -0.165 0.000 0.882 339 Q CB 0.241 28.927 28.738 -0.086 0.000 1.235 339 Q HN 0.329 nan 8.270 nan 0.000 0.439 340 Y N 3.779 124.032 120.300 -0.078 0.000 2.319 340 Y HA 0.353 4.904 4.550 0.000 0.000 0.328 340 Y C 0.217 175.965 175.900 -0.254 0.000 1.133 340 Y CA -0.347 57.674 58.100 -0.131 0.000 1.265 340 Y CB 0.607 38.957 38.460 -0.183 0.000 1.218 340 Y HN 0.541 nan 8.280 nan 0.000 0.508 341 I N -0.711 119.835 120.570 -0.039 0.000 2.969 341 I HA 0.685 4.855 4.170 0.001 0.000 0.307 341 I C -1.397 174.726 176.117 0.011 0.000 1.149 341 I CA -1.417 59.830 61.300 -0.089 0.000 1.008 341 I CB 1.939 39.927 38.000 -0.020 0.000 1.232 341 I HN 0.122 nan 8.210 nan 0.000 0.435 342 V N 3.558 123.482 119.914 0.017 0.000 2.461 342 V HA 0.203 4.323 4.120 0.001 0.000 0.275 342 V C 0.177 176.371 176.094 0.167 0.000 1.047 342 V CA -0.298 62.120 62.300 0.197 0.000 0.955 342 V CB 0.962 32.839 31.823 0.089 0.000 0.988 342 V HN 0.790 nan 8.190 nan 0.000 0.471 343 N N 4.030 122.878 118.700 0.246 0.000 2.426 343 N HA 0.105 4.846 4.740 0.001 0.000 0.257 343 N C 1.005 176.648 175.510 0.221 0.000 1.002 343 N CA -0.184 52.981 53.050 0.192 0.000 0.942 343 N CB 1.490 40.093 38.487 0.193 0.000 1.112 343 N HN 0.857 nan 8.380 nan 0.000 0.499 344 E N 3.250 123.552 120.200 0.170 0.000 2.086 344 E HA -0.267 4.083 4.350 0.001 0.000 0.200 344 E C 0.158 176.909 176.600 0.251 0.000 1.012 344 E CA 1.756 58.280 56.400 0.207 0.000 0.812 344 E CB 0.196 29.981 29.700 0.142 0.000 0.743 344 E HN 0.580 nan 8.360 nan 0.000 0.453 345 D N 0.187 120.694 120.400 0.178 0.000 2.097 345 D HA -0.126 4.514 4.640 0.001 0.000 0.195 345 D C 1.889 178.287 176.300 0.162 0.000 0.989 345 D CA 1.147 55.236 54.000 0.148 0.000 0.827 345 D CB -0.114 40.747 40.800 0.103 0.000 0.966 345 D HN 0.202 nan 8.370 nan 0.000 0.456 346 K N -0.399 120.110 120.400 0.183 0.000 2.147 346 K HA -0.123 4.197 4.320 0.001 0.000 0.205 346 K C 2.020 178.746 176.600 0.210 0.000 1.049 346 K CA 0.529 56.923 56.287 0.178 0.000 0.936 346 K CB -0.200 32.416 32.500 0.194 0.000 0.722 346 K HN 0.114 nan 8.250 nan 0.000 0.446 347 F N 2.175 122.211 119.950 0.143 0.000 2.113 347 F HA -0.207 4.320 4.527 0.000 0.000 0.297 347 F C 2.530 178.416 175.800 0.143 0.000 1.103 347 F CA 1.497 59.579 58.000 0.136 0.000 1.248 347 F CB -0.259 38.802 39.000 0.102 0.000 0.999 347 F HN -0.064 nan 8.300 nan 0.000 0.475 348 Q N 0.985 120.870 119.800 0.141 0.000 2.096 348 Q HA -0.178 4.163 4.340 0.001 0.000 0.204 348 Q C 2.074 178.087 176.000 0.021 0.000 0.982 348 Q CA 2.442 58.304 55.803 0.100 0.000 0.850 348 Q CB -0.634 28.208 28.738 0.173 0.000 0.901 348 Q HN 0.638 nan 8.270 nan 0.000 0.422 349 I N -0.266 120.319 120.570 0.025 0.000 2.226 349 I HA -0.238 3.932 4.170 0.001 0.000 0.245 349 I C 2.035 178.122 176.117 -0.049 0.000 1.100 349 I CA 0.689 61.991 61.300 0.003 0.000 1.374 349 I CB -0.302 37.711 38.000 0.021 0.000 1.057 349 I HN 0.287 nan 8.210 nan 0.000 0.413 350 L N 0.075 121.246 121.223 -0.087 0.000 2.027 350 L HA -0.248 4.092 4.340 0.001 0.000 0.206 350 L C 2.474 179.175 176.870 -0.281 0.000 1.074 350 L CA 1.851 56.594 54.840 -0.162 0.000 0.745 350 L CB -0.951 41.045 42.059 -0.105 0.000 0.898 350 L HN 0.193 nan 8.230 nan 0.000 0.433 351 Y N 0.429 120.424 120.300 -0.508 0.000 2.165 351 Y HA -0.289 4.262 4.550 0.001 0.000 0.286 351 Y C 2.415 178.154 175.900 -0.269 0.000 1.155 351 Y CA 2.145 59.927 58.100 -0.531 0.000 1.164 351 Y CB -0.224 37.822 38.460 -0.690 0.000 0.978 351 Y HN 0.362 nan 8.280 nan 0.000 0.513 352 N N -0.334 118.377 118.700 0.019 0.000 2.142 352 N HA -0.169 4.571 4.740 0.001 0.000 0.186 352 N C 2.128 177.636 175.510 -0.003 0.000 1.023 352 N CA 1.617 54.747 53.050 0.133 0.000 0.852 352 N CB -0.714 37.842 38.487 0.115 0.000 0.998 352 N HN 0.527 nan 8.380 nan 0.000 0.424 353 S N 0.308 115.946 115.700 -0.103 0.000 2.402 353 S HA -0.019 4.451 4.470 0.001 0.000 0.229 353 S C 1.842 176.362 174.600 -0.134 0.000 1.021 353 S CA 0.545 58.671 58.200 -0.123 0.000 0.974 353 S CB -0.204 62.929 63.200 -0.112 0.000 0.800 353 S HN 0.085 nan 8.310 nan 0.000 0.484 354 I N 1.202 121.603 120.570 -0.281 0.000 2.406 354 I HA 0.081 4.251 4.170 0.001 0.000 0.249 354 I C 2.169 178.115 176.117 -0.285 0.000 1.122 354 I CA 1.060 62.185 61.300 -0.291 0.000 1.431 354 I CB -1.072 36.613 38.000 -0.525 0.000 1.087 354 I HN 0.346 nan 8.210 nan 0.000 0.424 355 M N -1.128 118.106 119.600 -0.610 0.000 2.486 355 M HA 0.004 4.484 4.480 0.001 0.000 0.264 355 M C 1.709 177.590 176.300 -0.698 0.000 1.125 355 M CA 1.259 56.004 55.300 -0.924 0.000 1.144 355 M CB -0.744 30.914 32.600 -1.570 0.000 1.353 355 M HN 0.167 nan 8.290 nan 0.000 0.466 356 Y N -1.152 119.077 120.300 -0.119 0.000 2.452 356 Y HA 0.386 4.936 4.550 0.001 0.000 0.262 356 Y C 2.301 178.137 175.900 -0.107 0.000 1.089 356 Y CA 0.166 58.241 58.100 -0.043 0.000 1.262 356 Y CB -0.800 37.643 38.460 -0.028 0.000 1.236 356 Y HN 0.199 nan 8.280 nan 0.000 0.512 357 G N 0.108 108.875 108.800 -0.054 0.000 2.432 357 G HA2 -0.143 3.818 3.960 0.001 0.000 0.219 357 G HA3 -0.143 3.818 3.960 0.001 0.000 0.219 357 G C -0.044 174.482 174.900 -0.623 0.000 1.135 357 G CA 0.689 45.582 45.100 -0.346 0.000 0.767 357 G HN 0.166 nan 8.290 nan 0.000 0.550 358 F N 0.864 120.792 119.950 -0.036 0.000 2.499 358 F HA 0.519 5.046 4.527 0.001 0.000 0.333 358 F C 0.124 175.873 175.800 -0.085 0.000 1.138 358 F CA -0.887 57.075 58.000 -0.063 0.000 0.945 358 F CB 2.191 41.132 39.000 -0.098 0.000 1.181 358 F HN 0.005 nan 8.300 nan 0.000 0.435 359 T N -1.721 112.865 114.554 0.054 0.000 2.896 359 T HA 0.325 4.676 4.350 0.001 0.000 0.297 359 T C 0.611 175.265 174.700 -0.076 0.000 1.108 359 T CA -0.765 61.317 62.100 -0.031 0.000 1.004 359 T CB 2.133 70.973 68.868 -0.047 0.000 1.159 359 T HN 0.639 nan 8.240 nan 0.000 0.499 360 E N 0.401 120.524 120.200 -0.128 0.000 2.058 360 E HA -0.137 4.213 4.350 0.001 0.000 0.194 360 E C 1.891 178.360 176.600 -0.219 0.000 0.997 360 E CA 1.448 57.775 56.400 -0.121 0.000 0.801 360 E CB -0.161 29.536 29.700 -0.005 0.000 0.746 360 E HN 0.522 nan 8.360 nan 0.000 0.450 361 V N 1.625 121.297 119.914 -0.402 0.000 2.287 361 V HA -0.247 3.874 4.120 0.001 0.000 0.248 361 V C 2.348 178.353 176.094 -0.148 0.000 1.053 361 V CA 2.026 64.118 62.300 -0.347 0.000 1.027 361 V CB -0.438 31.128 31.823 -0.428 0.000 0.646 361 V HN 0.290 nan 8.190 nan 0.000 0.447 362 E N -0.230 119.909 120.200 -0.101 0.000 2.107 362 E HA -0.101 4.250 4.350 0.001 0.000 0.191 362 E C 2.216 178.836 176.600 0.033 0.000 0.982 362 E CA 0.940 57.321 56.400 -0.032 0.000 0.809 362 E CB -0.251 29.428 29.700 -0.035 0.000 0.756 362 E HN 0.517 nan 8.360 nan 0.000 0.459 363 L N 0.207 121.458 121.223 0.047 0.000 2.093 363 L HA -0.087 4.253 4.340 0.001 0.000 0.208 363 L C 2.485 179.465 176.870 0.184 0.000 1.085 363 L CA 1.218 56.149 54.840 0.152 0.000 0.755 363 L CB -0.690 41.401 42.059 0.054 0.000 0.904 363 L HN 0.182 nan 8.230 nan 0.000 0.435 364 G N -0.129 108.700 108.800 0.049 0.000 2.418 364 G HA2 -0.303 3.658 3.960 0.001 0.000 0.217 364 G HA3 -0.303 3.658 3.960 0.001 0.000 0.217 364 G C 1.679 176.668 174.900 0.149 0.000 1.158 364 G CA 0.820 45.959 45.100 0.066 0.000 0.771 364 G HN 0.274 nan 8.290 nan 0.000 0.545 365 K N 0.261 120.722 120.400 0.102 0.000 2.026 365 K HA -0.093 4.228 4.320 0.001 0.000 0.208 365 K C 2.414 179.085 176.600 0.119 0.000 1.048 365 K CA 1.135 57.484 56.287 0.103 0.000 0.929 365 K CB -0.043 32.486 32.500 0.049 0.000 0.713 365 K HN 0.025 nan 8.250 nan 0.000 0.439 366 K N -0.220 120.265 120.400 0.142 0.000 2.211 366 K HA -0.108 4.212 4.320 0.001 0.000 0.203 366 K C 1.638 178.254 176.600 0.027 0.000 1.050 366 K CA 1.119 57.454 56.287 0.079 0.000 0.945 366 K CB -0.056 32.498 32.500 0.090 0.000 0.732 366 K HN 0.198 nan 8.250 nan 0.000 0.451 367 F N 0.755 120.717 119.950 0.021 0.000 2.695 367 F HA 0.156 4.683 4.527 0.000 0.000 0.303 367 F C 0.581 176.406 175.800 0.042 0.000 1.091 367 F CA -0.291 57.723 58.000 0.023 0.000 1.300 367 F CB -0.292 38.724 39.000 0.028 0.000 1.071 367 F HN 0.190 nan 8.300 nan 0.000 0.578 368 N N 1.664 120.497 118.700 0.223 0.000 2.727 368 N HA -0.222 4.519 4.740 0.001 0.000 0.251 368 N C -0.833 174.875 175.510 0.329 0.000 1.040 368 N CA -0.007 53.163 53.050 0.199 0.000 0.712 368 N CB -1.042 37.474 38.487 0.048 0.000 0.912 368 N HN 0.233 nan 8.380 nan 0.000 0.545 369 I N 1.160 121.935 120.570 0.343 0.000 2.436 369 I HA 0.175 4.345 4.170 0.001 0.000 0.289 369 I C 0.324 176.481 176.117 0.066 0.000 1.010 369 I CA -0.931 60.522 61.300 0.254 0.000 1.098 369 I CB 1.622 39.717 38.000 0.158 0.000 1.266 369 I HN 0.098 nan 8.210 nan 0.000 0.434 370 K N 4.678 124.974 120.400 -0.172 0.000 2.448 370 K HA 0.250 4.571 4.320 0.001 0.000 0.278 370 K C -0.189 176.301 176.600 -0.183 0.000 1.009 370 K CA 0.247 56.168 56.287 -0.609 0.000 0.995 370 K CB 0.576 32.589 32.500 -0.813 0.000 0.917 370 K HN 0.743 nan 8.250 nan 0.000 0.481 371 T N 1.114 115.516 114.554 -0.253 0.000 2.901 371 T HA 0.570 4.920 4.350 0.001 0.000 0.293 371 T C -0.412 174.051 174.700 -0.394 0.000 1.084 371 T CA -1.203 60.681 62.100 -0.360 0.000 1.008 371 T CB 0.939 69.674 68.868 -0.222 0.000 1.170 371 T HN 0.697 nan 8.240 nan 0.000 0.509 372 R N 1.301 121.435 120.500 -0.610 0.000 2.577 372 R HA 0.510 4.850 4.340 0.001 0.000 0.269 372 R C 0.883 177.240 176.300 0.094 0.000 1.084 372 R CA -0.867 55.080 56.100 -0.255 0.000 1.163 372 R CB 0.351 30.445 30.300 -0.345 0.000 1.100 372 R HN 0.625 nan 8.270 nan 0.000 0.547 373 L N -0.138 121.170 121.223 0.141 0.000 1.994 373 L HA -0.078 4.262 4.340 0.001 0.000 0.208 373 L C 1.299 178.351 176.870 0.302 0.000 1.071 373 L CA 1.420 56.375 54.840 0.192 0.000 0.745 373 L CB -0.400 41.757 42.059 0.162 0.000 0.892 373 L HN 0.771 nan 8.230 nan 0.000 0.431 374 S N -3.043 112.758 115.700 0.169 0.000 2.595 374 S HA 0.232 4.703 4.470 0.001 0.000 0.281 374 S C 0.291 174.573 174.600 -0.530 0.000 1.117 374 S CA -0.748 57.450 58.200 -0.003 0.000 0.873 374 S CB 1.106 64.379 63.200 0.121 0.000 1.108 374 S HN 0.208 nan 8.310 nan 0.000 0.477 375 Y N 2.741 122.306 120.300 -1.225 0.000 2.403 375 Y HA 0.200 4.751 4.550 0.001 0.000 0.291 375 Y C -0.050 175.479 175.900 -0.619 0.000 1.143 375 Y CA 0.982 58.378 58.100 -1.174 0.000 1.257 375 Y CB -0.125 37.690 38.460 -1.074 0.000 0.984 375 Y HN 0.571 nan 8.280 nan 0.000 0.550 376 F N 1.147 120.928 119.950 -0.282 0.000 2.464 376 F HA 0.316 4.844 4.527 0.001 0.000 0.353 376 F C 0.278 176.041 175.800 -0.060 0.000 1.191 376 F CA -0.005 57.850 58.000 -0.242 0.000 1.147 376 F CB 0.140 38.869 39.000 -0.452 0.000 1.294 376 F HN -0.251 nan 8.300 nan 0.000 0.583 377 S N 3.071 118.919 115.700 0.246 0.000 2.618 377 S HA 0.501 4.972 4.470 0.001 0.000 0.277 377 S C -0.481 174.195 174.600 0.127 0.000 1.138 377 S CA -0.986 57.332 58.200 0.197 0.000 0.844 377 S CB 2.243 65.476 63.200 0.054 0.000 1.127 377 S HN 0.569 nan 8.310 nan 0.000 0.474 378 M N 2.138 121.789 119.600 0.085 0.000 2.202 378 M HA 0.217 4.698 4.480 0.001 0.000 0.316 378 M C -0.123 176.123 176.300 -0.089 0.000 1.138 378 M CA -0.222 55.028 55.300 -0.084 0.000 1.151 378 M CB 0.316 32.837 32.600 -0.130 0.000 1.422 378 M HN 0.779 nan 8.290 nan 0.000 0.471 379 N N 1.359 119.967 118.700 -0.153 0.000 3.127 379 N HA 0.019 4.760 4.740 0.001 0.000 0.317 379 N C -0.577 174.894 175.510 -0.065 0.000 1.242 379 N CA 0.009 52.997 53.050 -0.104 0.000 1.203 379 N CB -0.531 37.883 38.487 -0.121 0.000 1.462 379 N HN 0.411 nan 8.380 nan 0.000 0.546 380 H N 1.050 120.104 119.070 -0.026 0.000 3.001 380 H HA -0.043 4.513 4.556 0.001 0.000 0.334 380 H C -0.117 175.206 175.328 -0.008 0.000 1.034 380 H CA 0.415 56.460 56.048 -0.006 0.000 1.420 380 H CB 0.610 30.386 29.762 0.023 0.000 1.405 380 H HN 0.467 nan 8.280 nan 0.000 0.593 381 D N 5.909 126.389 120.400 0.134 0.000 2.451 381 D HA -0.002 4.638 4.640 0.001 0.000 0.254 381 D C -1.911 174.429 176.300 0.066 0.000 1.204 381 D CA -0.534 53.509 54.000 0.071 0.000 0.896 381 D CB 0.674 41.507 40.800 0.055 0.000 1.136 381 D HN 0.348 nan 8.370 nan 0.000 0.499 382 P HA 0.061 nan 4.420 nan 0.000 0.277 382 P C -0.124 177.186 177.300 0.018 0.000 1.240 382 P CA -0.460 62.666 63.100 0.044 0.000 0.798 382 P CB 1.291 33.025 31.700 0.056 0.000 0.979 383 V N -0.807 119.102 119.914 -0.008 0.000 3.177 383 V HA 0.662 4.782 4.120 0.001 0.000 0.319 383 V C -0.183 175.832 176.094 -0.132 0.000 1.125 383 V CA -1.058 61.217 62.300 -0.042 0.000 1.029 383 V CB 1.621 33.413 31.823 -0.051 0.000 1.119 383 V HN 0.536 nan 8.190 nan 0.000 0.452 384 K N 1.014 121.282 120.400 -0.221 0.000 2.207 384 K HA 0.614 4.934 4.320 0.001 0.000 0.255 384 K C -1.435 174.986 176.600 -0.298 0.000 0.941 384 K CA -0.878 55.135 56.287 -0.458 0.000 0.825 384 K CB 1.738 33.862 32.500 -0.626 0.000 1.119 384 K HN 0.686 nan 8.250 nan 0.000 0.430 385 I N 7.017 127.422 120.570 -0.276 0.000 2.412 385 I HA 0.195 4.365 4.170 0.001 0.000 0.279 385 I C -1.631 174.427 176.117 -0.099 0.000 1.063 385 I CA -2.509 58.715 61.300 -0.127 0.000 1.193 385 I CB 0.821 38.837 38.000 0.026 0.000 1.370 385 I HN 0.588 nan 8.210 nan 0.000 0.479 386 P HA -0.053 nan 4.420 nan 0.000 0.225 386 P C 0.177 177.479 177.300 0.003 0.000 1.156 386 P CA 0.963 64.035 63.100 -0.047 0.000 0.787 386 P CB 0.581 32.248 31.700 -0.055 0.000 0.802 387 N N 0.287 119.003 118.700 0.026 0.000 2.918 387 N HA 0.218 4.958 4.740 0.001 0.000 0.270 387 N C 0.783 176.341 175.510 0.081 0.000 1.536 387 N CA -0.199 52.883 53.050 0.054 0.000 0.877 387 N CB 0.971 39.494 38.487 0.061 0.000 1.190 387 N HN 0.128 nan 8.380 nan 0.000 0.492 388 L N 0.100 121.339 121.223 0.026 0.000 2.375 388 L HA 0.172 4.512 4.340 0.001 0.000 0.215 388 L C 1.768 178.650 176.870 0.020 0.000 1.108 388 L CA 0.608 55.419 54.840 -0.047 0.000 0.830 388 L CB 0.160 42.102 42.059 -0.195 0.000 0.959 388 L HN 0.293 nan 8.230 nan 0.000 0.457 389 L N -0.939 120.307 121.223 0.038 0.000 2.554 389 L HA 0.006 4.346 4.340 0.001 0.000 0.226 389 L C 0.491 177.402 176.870 0.068 0.000 1.137 389 L CA 0.155 55.025 54.840 0.051 0.000 0.863 389 L CB -0.234 41.849 42.059 0.040 0.000 0.985 389 L HN 0.125 nan 8.230 nan 0.000 0.451 390 D N 0.475 120.925 120.400 0.083 0.000 2.380 390 D HA 0.009 4.649 4.640 0.001 0.000 0.230 390 D C 0.581 176.944 176.300 0.106 0.000 1.154 390 D CA -0.147 53.903 54.000 0.084 0.000 0.859 390 D CB 1.084 41.934 40.800 0.084 0.000 1.045 390 D HN -0.023 nan 8.370 nan 0.000 0.495 391 D N 2.081 122.530 120.400 0.082 0.000 2.315 391 D HA -0.122 4.518 4.640 0.001 0.000 0.211 391 D C 1.345 177.689 176.300 0.074 0.000 0.977 391 D CA 1.012 55.056 54.000 0.072 0.000 0.894 391 D CB 0.270 41.096 40.800 0.044 0.000 0.910 391 D HN 0.427 nan 8.370 nan 0.000 0.490 392 T N 0.194 114.797 114.554 0.081 0.000 3.035 392 T HA -0.002 4.348 4.350 0.001 0.000 0.268 392 T C 1.718 176.494 174.700 0.127 0.000 1.109 392 T CA 0.298 62.448 62.100 0.084 0.000 1.119 392 T CB 0.482 69.392 68.868 0.070 0.000 0.900 392 T HN 0.144 nan 8.240 nan 0.000 0.503 393 I N -1.625 119.046 120.570 0.169 0.000 3.300 393 I HA 0.287 4.457 4.170 0.001 0.000 0.279 393 I C -0.024 176.308 176.117 0.359 0.000 1.172 393 I CA 0.391 61.857 61.300 0.277 0.000 1.431 393 I CB 0.060 38.227 38.000 0.280 0.000 1.240 393 I HN 0.146 nan 8.210 nan 0.000 0.453 394 Y N 2.707 123.043 120.300 0.060 0.000 2.399 394 Y HA 0.359 4.910 4.550 0.000 0.000 0.327 394 Y C -0.763 175.098 175.900 -0.065 0.000 1.111 394 Y CA -1.472 56.566 58.100 -0.103 0.000 1.047 394 Y CB 0.934 39.212 38.460 -0.304 0.000 1.259 394 Y HN 0.213 nan 8.280 nan 0.000 0.434 395 N N 1.340 119.861 118.700 -0.298 0.000 2.457 395 N HA 0.274 5.015 4.740 0.001 0.000 0.290 395 N C -0.500 174.871 175.510 -0.231 0.000 1.232 395 N CA -0.656 52.308 53.050 -0.143 0.000 0.852 395 N CB 1.062 39.495 38.487 -0.090 0.000 1.313 395 N HN 0.495 nan 8.380 nan 0.000 0.522 396 D N -2.460 117.902 120.400 -0.063 0.000 2.323 396 D HA 0.008 4.648 4.640 0.001 0.000 0.239 396 D C 0.552 176.829 176.300 -0.039 0.000 1.129 396 D CA 0.340 54.327 54.000 -0.020 0.000 0.865 396 D CB -0.606 40.218 40.800 0.039 0.000 0.913 396 D HN 0.703 nan 8.370 nan 0.000 0.517 397 T N -3.990 110.513 114.554 -0.086 0.000 2.964 397 T HA 0.204 4.554 4.350 0.001 0.000 0.250 397 T C 1.236 175.887 174.700 -0.082 0.000 0.982 397 T CA -0.235 61.825 62.100 -0.067 0.000 0.959 397 T CB 0.068 68.901 68.868 -0.059 0.000 1.141 397 T HN 0.141 nan 8.240 nan 0.000 0.494 398 E N 0.651 120.767 120.200 -0.141 0.000 2.639 398 E HA 0.451 4.802 4.350 0.001 0.000 0.225 398 E C 1.309 177.771 176.600 -0.230 0.000 0.921 398 E CA -0.038 56.287 56.400 -0.125 0.000 1.184 398 E CB 1.222 30.869 29.700 -0.088 0.000 1.160 398 E HN 0.509 nan 8.360 nan 0.000 0.547 399 G N 1.827 110.282 108.800 -0.576 0.000 2.561 399 G HA2 -0.385 3.576 3.960 0.001 0.000 0.289 399 G HA3 -0.385 3.576 3.960 0.001 0.000 0.289 399 G C 0.458 174.840 174.900 -0.864 0.000 1.169 399 G CA 0.530 44.875 45.100 -1.258 0.000 0.980 399 G HN 0.177 nan 8.290 nan 0.000 0.550 400 F N 1.929 121.818 119.950 -0.101 0.000 2.473 400 F HA 0.213 4.741 4.527 0.001 0.000 0.294 400 F C 1.975 177.815 175.800 0.067 0.000 1.103 400 F CA 1.008 59.088 58.000 0.133 0.000 1.442 400 F CB -0.230 38.955 39.000 0.309 0.000 1.097 400 F HN 0.284 nan 8.300 nan 0.000 0.547 401 N N 1.542 120.361 118.700 0.199 0.000 3.103 401 N HA 0.169 4.910 4.740 0.001 0.000 0.305 401 N C -0.654 174.884 175.510 0.047 0.000 1.232 401 N CA -0.111 53.012 53.050 0.121 0.000 1.190 401 N CB -0.218 38.333 38.487 0.106 0.000 1.461 401 N HN 0.136 nan 8.380 nan 0.000 0.538 402 I N 0.892 121.495 120.570 0.055 0.000 2.379 402 I HA -0.029 4.141 4.170 0.001 0.000 0.290 402 I C 1.714 177.842 176.117 0.019 0.000 1.063 402 I CA -0.128 61.184 61.300 0.021 0.000 1.351 402 I CB 0.975 38.994 38.000 0.032 0.000 1.410 402 I HN 0.447 nan 8.210 nan 0.000 0.505 403 E N 4.044 124.244 120.200 -0.001 0.000 2.118 403 E HA -0.251 4.100 4.350 0.001 0.000 0.195 403 E C 2.053 178.655 176.600 0.002 0.000 0.992 403 E CA 1.815 58.212 56.400 -0.005 0.000 0.804 403 E CB 0.210 29.899 29.700 -0.018 0.000 0.741 403 E HN 0.818 nan 8.360 nan 0.000 0.458 404 S N 0.080 115.783 115.700 0.004 0.000 2.442 404 S HA -0.116 4.355 4.470 0.001 0.000 0.236 404 S C 1.509 176.119 174.600 0.017 0.000 1.007 404 S CA 0.904 59.109 58.200 0.008 0.000 0.965 404 S CB -0.100 63.105 63.200 0.008 0.000 0.773 404 S HN 0.194 nan 8.310 nan 0.000 0.504 405 K N 0.684 121.100 120.400 0.027 0.000 2.372 405 K HA 0.131 4.451 4.320 0.001 0.000 0.200 405 K C -0.081 176.540 176.600 0.035 0.000 1.022 405 K CA 0.506 56.816 56.287 0.037 0.000 1.125 405 K CB -0.042 32.493 32.500 0.058 0.000 0.855 405 K HN 0.338 nan 8.250 nan 0.000 0.524 406 D N 0.926 121.340 120.400 0.023 0.000 2.772 406 D HA -0.172 4.468 4.640 0.001 0.000 0.233 406 D C -0.104 176.212 176.300 0.026 0.000 1.143 406 D CA 0.494 54.504 54.000 0.017 0.000 0.700 406 D CB -1.243 39.566 40.800 0.015 0.000 1.076 406 D HN 0.272 nan 8.370 nan 0.000 0.430 407 L N -0.806 120.440 121.223 0.038 0.000 2.769 407 L HA 0.217 4.558 4.340 0.001 0.000 0.240 407 L C 2.194 179.089 176.870 0.042 0.000 1.163 407 L CA -0.222 54.653 54.840 0.058 0.000 0.962 407 L CB 0.140 42.258 42.059 0.098 0.000 1.258 407 L HN 0.015 nan 8.230 nan 0.000 0.513 408 K N 0.392 120.795 120.400 0.005 0.000 2.021 408 K HA 0.053 4.374 4.320 0.001 0.000 0.205 408 K C 0.890 177.432 176.600 -0.097 0.000 1.047 408 K CA 0.361 56.628 56.287 -0.034 0.000 0.943 408 K CB 0.268 32.742 32.500 -0.043 0.000 0.725 408 K HN 0.147 nan 8.250 nan 0.000 0.439 409 S N 2.010 117.660 115.700 -0.082 0.000 2.558 409 S HA -0.039 4.431 4.470 0.001 0.000 0.291 409 S C -0.272 174.258 174.600 -0.117 0.000 1.306 409 S CA 0.367 58.499 58.200 -0.113 0.000 1.056 409 S CB 0.547 63.713 63.200 -0.058 0.000 0.836 409 S HN 0.378 nan 8.310 nan 0.000 0.504 410 E N 0.185 120.270 120.200 -0.192 0.000 2.604 410 E HA -0.291 4.060 4.350 0.001 0.000 0.255 410 E C -0.820 175.855 176.600 0.126 0.000 1.164 410 E CA 0.723 57.086 56.400 -0.062 0.000 0.737 410 E CB -1.984 27.759 29.700 0.072 0.000 1.317 410 E HN 0.765 nan 8.360 nan 0.000 0.417 411 Y N -2.851 117.457 120.300 0.014 0.000 3.396 411 Y HA -0.348 4.202 4.550 0.000 0.000 0.214 411 Y C 1.449 177.386 175.900 0.061 0.000 1.203 411 Y CA 1.280 59.385 58.100 0.009 0.000 1.401 411 Y CB -2.083 36.325 38.460 -0.087 0.000 1.409 411 Y HN 0.203 nan 8.280 nan 0.000 0.594 412 K N -0.010 120.490 120.400 0.166 0.000 2.211 412 K HA -0.128 4.192 4.320 0.001 0.000 0.204 412 K C 2.316 178.975 176.600 0.098 0.000 1.047 412 K CA 1.030 57.396 56.287 0.131 0.000 0.935 412 K CB -0.413 32.136 32.500 0.082 0.000 0.728 412 K HN 0.661 nan 8.250 nan 0.000 0.452 413 G N 0.821 109.692 108.800 0.118 0.000 2.470 413 G HA2 -0.245 3.716 3.960 0.001 0.000 0.220 413 G HA3 -0.245 3.716 3.960 0.001 0.000 0.220 413 G C 1.193 176.072 174.900 -0.035 0.000 1.121 413 G CA 0.397 45.588 45.100 0.152 0.000 0.766 413 G HN 0.347 nan 8.290 nan 0.000 0.553 414 Q N -0.754 118.932 119.800 -0.191 0.000 2.384 414 Q HA 0.091 4.432 4.340 0.001 0.000 0.207 414 Q C 0.543 176.086 176.000 -0.761 0.000 0.904 414 Q CA -0.439 54.864 55.803 -0.832 0.000 0.933 414 Q CB 0.317 28.833 28.738 -0.371 0.000 1.077 414 Q HN 0.476 nan 8.270 nan 0.000 0.522 415 N N 0.741 119.306 118.700 -0.225 0.000 2.416 415 N HA 0.027 4.767 4.740 0.001 0.000 0.265 415 N C 0.790 176.174 175.510 -0.209 0.000 1.195 415 N CA -0.129 52.715 53.050 -0.343 0.000 0.943 415 N CB 0.518 38.899 38.487 -0.177 0.000 1.115 415 N HN 0.108 nan 8.380 nan 0.000 0.481 416 M N 1.899 121.325 119.600 -0.290 0.000 2.279 416 M HA -0.155 4.325 4.480 0.001 0.000 0.264 416 M C 2.090 178.431 176.300 0.068 0.000 1.062 416 M CA 1.306 56.536 55.300 -0.116 0.000 1.099 416 M CB -0.019 32.353 32.600 -0.380 0.000 1.394 416 M HN 0.568 nan 8.290 nan 0.000 0.426 417 R N -0.210 120.252 120.500 -0.063 0.000 2.240 417 R HA -0.022 4.318 4.340 0.001 0.000 0.203 417 R C 1.423 177.736 176.300 0.021 0.000 1.011 417 R CA 0.648 56.740 56.100 -0.013 0.000 1.007 417 R CB 0.303 30.558 30.300 -0.075 0.000 0.911 417 R HN 0.240 nan 8.270 nan 0.000 0.468 418 V N -0.096 119.832 119.914 0.024 0.000 2.490 418 V HA -0.011 4.109 4.120 0.001 0.000 0.238 418 V C 1.052 177.206 176.094 0.101 0.000 1.056 418 V CA 0.898 63.227 62.300 0.048 0.000 1.075 418 V CB -0.335 31.507 31.823 0.033 0.000 0.746 418 V HN 0.283 nan 8.190 nan 0.000 0.479 419 N N 1.083 119.879 118.700 0.159 0.000 3.331 419 N HA 0.001 4.741 4.740 0.001 0.000 0.303 419 N C 1.409 177.096 175.510 0.295 0.000 1.326 419 N CA 0.363 53.545 53.050 0.220 0.000 1.207 419 N CB 0.323 38.979 38.487 0.282 0.000 1.477 419 N HN 0.587 nan 8.380 nan 0.000 0.541 420 T N -1.528 113.142 114.554 0.193 0.000 2.833 420 T HA -0.182 4.169 4.350 0.001 0.000 0.269 420 T C 1.548 176.146 174.700 -0.171 0.000 1.054 420 T CA 1.100 63.257 62.100 0.095 0.000 1.135 420 T CB -0.167 68.704 68.868 0.005 0.000 0.869 420 T HN 0.281 nan 8.240 nan 0.000 0.466 421 N N 1.468 120.126 118.700 -0.070 0.000 2.463 421 N HA 0.246 4.986 4.740 0.001 0.000 0.181 421 N C 1.853 177.308 175.510 -0.092 0.000 1.078 421 N CA 0.716 53.695 53.050 -0.118 0.000 0.902 421 N CB -0.443 38.018 38.487 -0.043 0.000 0.970 421 N HN 0.512 nan 8.380 nan 0.000 0.451 422 A N -0.501 122.320 122.820 0.002 0.000 2.067 422 A HA 0.119 4.440 4.320 0.001 0.000 0.219 422 A C 0.501 177.996 177.584 -0.148 0.000 1.158 422 A CA 0.704 52.745 52.037 0.006 0.000 0.661 422 A CB -0.622 18.413 19.000 0.059 0.000 0.801 422 A HN 0.429 nan 8.150 nan 0.000 0.452 423 F N -2.704 116.992 119.950 -0.424 0.000 2.654 423 F HA 0.911 5.438 4.527 0.000 0.000 0.334 423 F C -0.541 175.091 175.800 -0.280 0.000 1.078 423 F CA -1.981 55.737 58.000 -0.469 0.000 0.986 423 F CB 1.145 39.700 39.000 -0.743 0.000 1.362 423 F HN -0.241 nan 8.300 nan 0.000 0.498 424 R N 0.966 121.309 120.500 -0.262 0.000 2.651 424 R HA 0.319 4.659 4.340 0.001 0.000 0.278 424 R C -1.853 174.390 176.300 -0.094 0.000 1.010 424 R CA -1.178 54.750 56.100 -0.286 0.000 0.896 424 R CB 1.713 31.888 30.300 -0.209 0.000 1.211 424 R HN 0.809 nan 8.270 nan 0.000 0.456 425 N N 0.249 118.898 118.700 -0.085 0.000 2.470 425 N HA 0.074 4.815 4.740 0.001 0.000 0.268 425 N C -0.054 175.415 175.510 -0.069 0.000 1.136 425 N CA -0.265 52.776 53.050 -0.014 0.000 0.961 425 N CB 1.150 39.640 38.487 0.004 0.000 1.067 425 N HN 0.270 nan 8.380 nan 0.000 0.468 426 V N 2.773 122.627 119.914 -0.099 0.000 2.557 426 V HA -0.042 4.079 4.120 0.001 0.000 0.301 426 V C -0.046 175.971 176.094 -0.128 0.000 1.026 426 V CA 0.363 62.547 62.300 -0.194 0.000 1.137 426 V CB -0.051 31.550 31.823 -0.370 0.000 0.917 426 V HN 0.627 nan 8.190 nan 0.000 0.484 427 D N 0.000 120.351 120.400 -0.082 0.000 6.856 427 D HA 0.000 4.640 4.640 0.001 0.000 0.175 427 D CA 0.000 53.999 54.000 -0.002 0.000 0.868 427 D CB 0.000 40.813 40.800 0.021 0.000 0.688 427 D HN 0.000 nan 8.370 nan 0.000 0.683