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 3l8q_1_C DATA FIRST_RESID 3 DATA SEQUENCE PTSSIEIVLD KTTASVGEIV TASINIKNIT NFSGCQLNMK YDPAVLQPVT DATA SEQUENCE SSGVAYTKST MPGAGTILNS DFNLRQVADN DLEKGILNFS KAYVSLDDYR DATA SEQUENCE TAAAPEQTGT VAVVKFKVLK EETSSISFED TTSVPNAIDG TVLFDWNGDR DATA SEQUENCE IQSGYSVIQP AVINLDMTKA SYITMGYDKN AAEVGEIIKA TVKINKITNF DATA SEQUENCE SGYQVNIKYD PTVLQAVNPK TGVAYTNSSL PTSGELLVSE DYGPIVQGVH DATA SEQUENCE KISEGILNLS RSYTALEVYR ASESPEETGT LAVVGFKVLQ KKATTVVFED DATA SEQUENCE SETMPNGITG TTLFNWYGNR IQSGYFVIQP GEINS 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 3 P HA 0.000 nan 4.420 nan 0.000 0.216 3 P C 0.000 177.287 177.300 -0.022 0.000 1.155 3 P CA 0.000 63.076 63.100 -0.041 0.000 0.800 3 P CB 0.000 31.684 31.700 -0.027 0.000 0.726 4 T N -0.902 113.640 114.554 -0.020 0.000 2.995 4 T HA 0.088 4.439 4.350 0.002 0.000 0.269 4 T C 0.575 175.270 174.700 -0.008 0.000 1.091 4 T CA 1.175 63.265 62.100 -0.017 0.000 1.128 4 T CB -0.469 68.387 68.868 -0.021 0.000 0.891 4 T HN 0.424 nan 8.240 nan 0.000 0.492 5 S N 2.074 117.778 115.700 0.006 0.000 2.510 5 S HA 0.488 4.959 4.470 0.002 0.000 0.279 5 S C -0.188 174.452 174.600 0.067 0.000 1.284 5 S CA -0.566 57.648 58.200 0.023 0.000 1.059 5 S CB 0.836 64.066 63.200 0.050 0.000 0.901 5 S HN 0.687 nan 8.310 nan 0.000 0.491 6 S N 2.622 118.340 115.700 0.032 0.000 2.587 6 S HA 0.686 5.157 4.470 0.002 0.000 0.269 6 S C -1.125 173.465 174.600 -0.017 0.000 1.154 6 S CA -0.962 57.280 58.200 0.070 0.000 0.824 6 S CB 0.985 64.215 63.200 0.050 0.000 1.118 6 S HN 0.661 nan 8.310 nan 0.000 0.462 7 I N 0.739 121.334 120.570 0.042 0.000 2.545 7 I HA 0.726 4.898 4.170 0.002 0.000 0.292 7 I C -0.928 175.261 176.117 0.120 0.000 1.040 7 I CA -0.368 60.937 61.300 0.009 0.000 1.068 7 I CB 1.781 39.737 38.000 -0.072 0.000 1.251 7 I HN 1.010 nan 8.210 nan 0.000 0.424 8 E N 6.752 127.024 120.200 0.121 0.000 2.367 8 E HA 0.520 4.871 4.350 0.002 0.000 0.273 8 E C -1.688 174.994 176.600 0.138 0.000 0.903 8 E CA -0.758 55.717 56.400 0.124 0.000 0.764 8 E CB 2.206 31.944 29.700 0.063 0.000 1.252 8 E HN 0.577 nan 8.360 nan 0.000 0.446 9 I N 3.370 123.987 120.570 0.078 0.000 2.330 9 I HA 0.317 4.488 4.170 0.002 0.000 0.289 9 I C -0.794 175.328 176.117 0.009 0.000 1.001 9 I CA -0.906 60.406 61.300 0.020 0.000 1.193 9 I CB 1.532 39.459 38.000 -0.121 0.000 1.345 9 I HN 0.213 nan 8.210 nan 0.000 0.461 10 V N 7.427 127.355 119.914 0.023 0.000 2.448 10 V HA 0.460 4.581 4.120 0.002 0.000 0.295 10 V C 0.090 176.192 176.094 0.012 0.000 1.025 10 V CA -0.570 61.738 62.300 0.013 0.000 0.859 10 V CB 1.917 33.751 31.823 0.018 0.000 0.988 10 V HN 0.497 nan 8.190 nan 0.000 0.431 11 L N 3.773 124.995 121.223 -0.003 0.000 2.344 11 L HA 0.519 4.861 4.340 0.002 0.000 0.272 11 L C 1.051 177.919 176.870 -0.003 0.000 1.035 11 L CA -0.682 54.157 54.840 -0.000 0.000 0.807 11 L CB 1.526 43.573 42.059 -0.020 0.000 1.237 11 L HN 0.755 nan 8.230 nan 0.000 0.442 12 D N 0.086 120.487 120.400 0.002 0.000 2.355 12 D HA -0.020 4.622 4.640 0.002 0.000 0.218 12 D C -0.017 176.276 176.300 -0.010 0.000 1.004 12 D CA 0.486 54.484 54.000 -0.003 0.000 0.880 12 D CB 0.370 41.171 40.800 0.001 0.000 0.911 12 D HN 0.403 nan 8.370 nan 0.000 0.528 13 K N -0.867 119.524 120.400 -0.016 0.000 2.498 13 K HA 0.294 4.616 4.320 0.002 0.000 0.254 13 K C 0.464 177.041 176.600 -0.039 0.000 0.933 13 K CA -0.372 55.900 56.287 -0.025 0.000 0.806 13 K CB 2.076 34.563 32.500 -0.021 0.000 1.301 13 K HN -0.107 nan 8.250 nan 0.000 0.432 14 T N -3.107 111.419 114.554 -0.046 0.000 3.044 14 T HA -0.025 4.326 4.350 0.002 0.000 0.255 14 T C 0.901 175.558 174.700 -0.072 0.000 1.073 14 T CA 0.607 62.669 62.100 -0.064 0.000 1.125 14 T CB -0.073 68.756 68.868 -0.064 0.000 0.908 14 T HN 0.674 nan 8.240 nan 0.000 0.480 15 T N -0.731 113.789 114.554 -0.056 0.000 2.906 15 T HA 0.790 5.142 4.350 0.002 0.000 0.295 15 T C -1.231 173.444 174.700 -0.041 0.000 1.061 15 T CA -0.590 61.477 62.100 -0.055 0.000 1.000 15 T CB 2.102 70.940 68.868 -0.050 0.000 1.103 15 T HN 0.691 nan 8.240 nan 0.000 0.486 16 A N 1.659 124.455 122.820 -0.040 0.000 2.532 16 A HA 0.687 5.008 4.320 0.002 0.000 0.296 16 A C -0.208 177.361 177.584 -0.025 0.000 1.058 16 A CA -0.869 51.151 52.037 -0.028 0.000 0.729 16 A CB 1.302 20.287 19.000 -0.025 0.000 1.285 16 A HN 0.878 nan 8.150 nan 0.000 0.396 17 S N 0.240 115.930 115.700 -0.018 0.000 2.632 17 S HA 0.442 4.914 4.470 0.002 0.000 0.267 17 S C 0.618 175.212 174.600 -0.010 0.000 1.276 17 S CA -0.554 57.637 58.200 -0.014 0.000 0.998 17 S CB 1.148 64.341 63.200 -0.011 0.000 0.953 17 S HN 0.873 nan 8.310 nan 0.000 0.547 18 V N 2.145 122.055 119.914 -0.007 0.000 2.644 18 V HA 0.289 4.410 4.120 0.002 0.000 0.305 18 V C 1.528 177.623 176.094 0.000 0.000 1.053 18 V CA 1.731 64.030 62.300 -0.002 0.000 1.186 18 V CB -0.308 31.515 31.823 0.001 0.000 0.895 18 V HN 1.280 nan 8.190 nan 0.000 0.490 19 G N 3.360 112.162 108.800 0.003 0.000 2.234 19 G HA2 -0.191 3.771 3.960 0.002 0.000 0.235 19 G HA3 -0.191 3.771 3.960 0.002 0.000 0.235 19 G C 0.122 175.023 174.900 0.002 0.000 0.997 19 G CA 0.143 45.245 45.100 0.004 0.000 0.623 19 G HN 0.656 nan 8.290 nan 0.000 0.514 20 E N 0.451 120.651 120.200 0.000 0.000 2.392 20 E HA 0.432 4.784 4.350 0.002 0.000 0.259 20 E C 0.151 176.754 176.600 0.004 0.000 1.108 20 E CA -0.379 56.020 56.400 -0.001 0.000 0.916 20 E CB 0.853 30.550 29.700 -0.004 0.000 0.989 20 E HN 0.176 nan 8.360 nan 0.000 0.432 21 I N 2.380 122.951 120.570 0.002 0.000 2.336 21 I HA 0.174 4.345 4.170 0.002 0.000 0.292 21 I C -0.123 176.002 176.117 0.013 0.000 0.991 21 I CA -0.532 60.772 61.300 0.006 0.000 1.227 21 I CB 1.110 39.106 38.000 -0.007 0.000 1.366 21 I HN 0.177 nan 8.210 nan 0.000 0.466 22 V N 5.859 125.796 119.914 0.039 0.000 2.398 22 V HA 0.370 4.492 4.120 0.002 0.000 0.286 22 V C 0.347 176.484 176.094 0.071 0.000 1.026 22 V CA -0.507 61.821 62.300 0.047 0.000 0.868 22 V CB 1.732 33.581 31.823 0.043 0.000 0.982 22 V HN 0.762 nan 8.190 nan 0.000 0.443 23 T N 4.560 119.139 114.554 0.040 0.000 2.744 23 T HA 0.592 4.944 4.350 0.002 0.000 0.291 23 T C 0.180 174.914 174.700 0.058 0.000 0.957 23 T CA -0.189 61.929 62.100 0.030 0.000 1.002 23 T CB 1.252 70.123 68.868 0.005 0.000 0.919 23 T HN 0.876 nan 8.240 nan 0.000 0.468 24 A N 3.326 126.202 122.820 0.092 0.000 2.249 24 A HA 0.630 4.952 4.320 0.002 0.000 0.314 24 A C 0.342 177.972 177.584 0.076 0.000 1.290 24 A CA -0.639 51.463 52.037 0.108 0.000 0.893 24 A CB 0.377 19.509 19.000 0.220 0.000 1.165 24 A HN 0.682 nan 8.150 nan 0.000 0.530 25 S N 2.129 117.865 115.700 0.061 0.000 2.480 25 S HA 0.509 4.980 4.470 0.002 0.000 0.286 25 S C -0.156 174.499 174.600 0.091 0.000 1.180 25 S CA -0.251 57.986 58.200 0.062 0.000 1.075 25 S CB 0.677 63.900 63.200 0.037 0.000 0.996 25 S HN 0.572 nan 8.310 nan 0.000 0.487 26 I N 4.139 124.786 120.570 0.128 0.000 2.306 26 I HA 0.292 4.463 4.170 0.002 0.000 0.288 26 I C -0.496 175.678 176.117 0.096 0.000 1.036 26 I CA -0.532 60.879 61.300 0.186 0.000 1.221 26 I CB 0.530 38.725 38.000 0.325 0.000 1.385 26 I HN 0.413 nan 8.210 nan 0.000 0.472 27 N N 7.692 126.428 118.700 0.060 0.000 2.342 27 N HA 0.567 5.308 4.740 0.002 0.000 0.293 27 N C -0.607 174.866 175.510 -0.062 0.000 1.026 27 N CA -0.515 52.530 53.050 -0.008 0.000 0.857 27 N CB 2.435 40.922 38.487 -0.000 0.000 1.256 27 N HN 0.527 nan 8.380 nan 0.000 0.484 28 I N -1.956 118.521 120.570 -0.155 0.000 2.607 28 I HA 0.617 4.789 4.170 0.002 0.000 0.305 28 I C -0.520 175.492 176.117 -0.176 0.000 0.995 28 I CA -0.668 60.490 61.300 -0.237 0.000 1.148 28 I CB 1.675 39.377 38.000 -0.498 0.000 1.323 28 I HN 0.067 nan 8.210 nan 0.000 0.461 29 K N 3.677 123.987 120.400 -0.150 0.000 2.541 29 K HA 0.367 4.689 4.320 0.002 0.000 0.250 29 K C -0.909 175.632 176.600 -0.099 0.000 0.950 29 K CA -0.780 55.446 56.287 -0.101 0.000 0.805 29 K CB 1.370 33.835 32.500 -0.058 0.000 1.166 29 K HN 0.733 nan 8.250 nan 0.000 0.430 30 N N 1.796 120.441 118.700 -0.091 0.000 2.740 30 N HA -0.175 4.567 4.740 0.002 0.000 0.248 30 N C -0.699 174.762 175.510 -0.081 0.000 1.062 30 N CA 0.752 53.759 53.050 -0.072 0.000 0.704 30 N CB -0.801 37.658 38.487 -0.047 0.000 0.968 30 N HN 0.521 nan 8.380 nan 0.000 0.547 31 I N 1.254 121.749 120.570 -0.125 0.000 2.308 31 I HA 0.051 4.223 4.170 0.002 0.000 0.293 31 I C 0.884 176.964 176.117 -0.062 0.000 1.078 31 I CA -0.031 61.202 61.300 -0.113 0.000 1.292 31 I CB -0.172 37.696 38.000 -0.220 0.000 1.423 31 I HN -0.070 nan 8.210 nan 0.000 0.493 32 T N 7.594 122.106 114.554 -0.069 0.000 2.831 32 T HA -0.020 4.331 4.350 0.002 0.000 0.291 32 T C 0.949 175.525 174.700 -0.208 0.000 0.981 32 T CA 0.176 62.199 62.100 -0.128 0.000 1.174 32 T CB -0.261 68.547 68.868 -0.099 0.000 0.929 32 T HN 0.547 nan 8.240 nan 0.000 0.532 33 N N 0.697 119.153 118.700 -0.406 0.000 2.725 33 N HA -0.184 4.557 4.740 0.002 0.000 0.249 33 N C -0.298 175.040 175.510 -0.286 0.000 1.103 33 N CA 0.363 52.941 53.050 -0.788 0.000 0.707 33 N CB -1.763 35.982 38.487 -1.238 0.000 1.043 33 N HN 0.684 nan 8.380 nan 0.000 0.553 34 F N 1.829 121.672 119.950 -0.178 0.000 2.608 34 F HA 0.104 4.633 4.527 0.002 0.000 0.380 34 F C 1.643 177.553 175.800 0.182 0.000 1.083 34 F CA 0.896 58.884 58.000 -0.020 0.000 1.266 34 F CB 0.633 39.600 39.000 -0.056 0.000 1.076 34 F HN 0.157 nan 8.300 nan 0.000 0.574 35 S N 3.090 118.458 115.700 -0.554 0.000 2.733 35 S HA 0.633 5.105 4.470 0.002 0.000 0.247 35 S C 0.274 174.379 174.600 -0.826 0.000 1.043 35 S CA 0.133 58.077 58.200 -0.426 0.000 1.066 35 S CB -0.102 63.125 63.200 0.044 0.000 1.045 35 S HN 1.391 nan 8.310 nan 0.000 0.586 36 G N 0.218 108.186 108.800 -1.387 0.000 2.337 36 G HA2 0.408 4.369 3.960 0.002 0.000 0.298 36 G HA3 0.408 4.369 3.960 0.002 0.000 0.298 36 G C -1.049 173.733 174.900 -0.197 0.000 1.335 36 G CA -0.165 44.542 45.100 -0.654 0.000 0.875 36 G HN 1.358 nan 8.290 nan 0.000 0.579 37 C N -1.678 117.687 119.300 0.108 0.000 3.288 37 C HA 0.921 5.382 4.460 0.002 0.000 0.318 37 C C -0.894 174.118 174.990 0.037 0.000 1.356 37 C CA -0.839 58.182 59.018 0.004 0.000 1.359 37 C CB 1.283 29.055 27.740 0.055 0.000 1.688 37 C HN 1.245 nan 8.230 nan 0.000 0.467 38 Q N 0.870 120.574 119.800 -0.160 0.000 2.304 38 Q HA 0.829 5.170 4.340 0.002 0.000 0.270 38 Q C -1.961 173.833 176.000 -0.343 0.000 1.035 38 Q CA -0.523 55.187 55.803 -0.154 0.000 0.781 38 Q CB 1.634 30.363 28.738 -0.015 0.000 1.261 38 Q HN 0.856 nan 8.270 nan 0.000 0.444 39 L N 3.003 123.904 121.223 -0.536 0.000 2.401 39 L HA 0.550 4.892 4.340 0.002 0.000 0.266 39 L C -0.950 175.686 176.870 -0.390 0.000 0.991 39 L CA -0.973 53.495 54.840 -0.620 0.000 0.818 39 L CB 2.351 43.870 42.059 -0.899 0.000 1.321 39 L HN 0.617 nan 8.230 nan 0.000 0.413 40 N N 3.096 121.735 118.700 -0.100 0.000 2.569 40 N HA 0.451 5.193 4.740 0.002 0.000 0.254 40 N C -1.158 174.520 175.510 0.279 0.000 1.004 40 N CA -0.303 52.790 53.050 0.072 0.000 0.904 40 N CB 1.151 39.665 38.487 0.046 0.000 1.165 40 N HN 0.555 nan 8.380 nan 0.000 0.513 41 M N 2.896 122.686 119.600 0.316 0.000 2.205 41 M HA 0.392 4.873 4.480 0.002 0.000 0.344 41 M C -0.970 175.472 176.300 0.237 0.000 1.085 41 M CA -0.828 54.658 55.300 0.310 0.000 1.001 41 M CB 0.784 33.613 32.600 0.381 0.000 1.626 41 M HN 0.281 nan 8.290 nan 0.000 0.442 42 K N 4.972 125.448 120.400 0.127 0.000 2.206 42 K HA 0.527 4.848 4.320 0.002 0.000 0.264 42 K C -1.871 174.767 176.600 0.064 0.000 0.967 42 K CA -0.265 56.050 56.287 0.046 0.000 0.844 42 K CB 0.950 33.439 32.500 -0.019 0.000 1.099 42 K HN 0.561 nan 8.250 nan 0.000 0.441 43 Y N -0.628 119.650 120.300 -0.037 0.000 2.638 43 Y HA 0.516 5.067 4.550 0.002 0.000 0.339 43 Y C -0.900 174.957 175.900 -0.073 0.000 1.084 43 Y CA -1.480 56.546 58.100 -0.123 0.000 1.068 43 Y CB 1.096 39.405 38.460 -0.252 0.000 1.294 43 Y HN 0.453 nan 8.280 nan 0.000 0.480 44 D N 3.151 123.541 120.400 -0.017 0.000 2.339 44 D HA 0.257 4.899 4.640 0.002 0.000 0.241 44 D C -1.835 174.490 176.300 0.040 0.000 1.183 44 D CA -2.644 51.325 54.000 -0.052 0.000 0.859 44 D CB 1.505 42.306 40.800 0.001 0.000 1.067 44 D HN 0.423 nan 8.370 nan 0.000 0.484 45 P HA -0.015 nan 4.420 nan 0.000 0.234 45 P C 0.736 178.094 177.300 0.096 0.000 1.167 45 P CA 0.327 63.482 63.100 0.091 0.000 0.763 45 P CB 0.300 31.987 31.700 -0.023 0.000 0.835 46 A N -0.527 122.321 122.820 0.048 0.000 2.123 46 A HA 0.093 4.414 4.320 0.002 0.000 0.214 46 A C 2.043 179.656 177.584 0.047 0.000 1.152 46 A CA 0.948 53.009 52.037 0.040 0.000 0.728 46 A CB -0.665 18.347 19.000 0.020 0.000 0.814 46 A HN 0.105 nan 8.150 nan 0.000 0.464 47 V N -1.020 118.929 119.914 0.058 0.000 3.151 47 V HA 0.298 4.420 4.120 0.002 0.000 0.241 47 V C 0.408 176.525 176.094 0.038 0.000 1.173 47 V CA 0.506 62.828 62.300 0.038 0.000 1.154 47 V CB -0.009 31.827 31.823 0.021 0.000 0.898 47 V HN 0.354 nan 8.190 nan 0.000 0.473 48 L N 0.502 121.772 121.223 0.078 0.000 2.354 48 L HA 0.648 4.989 4.340 0.002 0.000 0.264 48 L C -0.780 176.189 176.870 0.166 0.000 1.008 48 L CA -0.272 54.605 54.840 0.061 0.000 0.819 48 L CB 2.211 44.167 42.059 -0.171 0.000 1.339 48 L HN 0.126 nan 8.230 nan 0.000 0.420 49 Q N 3.513 123.395 119.800 0.136 0.000 2.290 49 Q HA 0.424 4.765 4.340 0.002 0.000 0.269 49 Q C -2.636 173.298 176.000 -0.110 0.000 1.016 49 Q CA -1.787 54.056 55.803 0.066 0.000 0.754 49 Q CB 2.873 31.645 28.738 0.056 0.000 1.247 49 Q HN 0.224 nan 8.270 nan 0.000 0.451 50 P HA 0.032 nan 4.420 nan 0.000 0.271 50 P C -0.788 176.128 177.300 -0.640 0.000 1.216 50 P CA 0.018 62.522 63.100 -0.993 0.000 0.771 50 P CB 0.939 31.707 31.700 -1.553 0.000 0.864 51 V N -0.039 119.600 119.914 -0.459 0.000 2.789 51 V HA 0.949 5.070 4.120 0.002 0.000 0.311 51 V C -0.626 175.537 176.094 0.115 0.000 1.073 51 V CA -0.551 61.712 62.300 -0.061 0.000 0.921 51 V CB 1.901 33.692 31.823 -0.054 0.000 1.009 51 V HN 0.626 nan 8.190 nan 0.000 0.426 52 T N 2.546 117.214 114.554 0.189 0.000 3.404 52 T HA 0.337 4.688 4.350 0.002 0.000 0.436 52 T C -0.313 174.392 174.700 0.010 0.000 1.532 52 T CA 0.150 62.290 62.100 0.066 0.000 1.062 52 T CB 0.826 69.715 68.868 0.034 0.000 1.549 52 T HN 1.719 nan 8.240 nan 0.000 0.449 53 S N 1.635 117.331 115.700 -0.006 0.000 3.088 53 S HA 0.413 4.884 4.470 0.002 0.000 0.249 53 S C -0.127 174.461 174.600 -0.020 0.000 0.877 53 S CA -0.125 58.058 58.200 -0.029 0.000 1.184 53 S CB 0.400 63.579 63.200 -0.036 0.000 1.170 53 S HN 0.535 nan 8.310 nan 0.000 0.603 54 S N 0.007 115.699 115.700 -0.014 0.000 2.608 54 S HA 0.696 5.167 4.470 0.002 0.000 0.291 54 S C 1.115 175.714 174.600 -0.002 0.000 1.146 54 S CA 0.368 58.563 58.200 -0.009 0.000 1.043 54 S CB 1.290 64.483 63.200 -0.011 0.000 1.037 54 S HN 1.329 nan 8.310 nan 0.000 0.520 55 G N 0.765 109.567 108.800 0.002 0.000 2.241 55 G HA2 -0.216 3.745 3.960 0.002 0.000 0.244 55 G HA3 -0.216 3.745 3.960 0.002 0.000 0.244 55 G C 0.125 175.033 174.900 0.013 0.000 0.998 55 G CA 0.157 45.259 45.100 0.003 0.000 0.621 55 G HN 0.767 nan 8.290 nan 0.000 0.519 56 V N 1.621 121.549 119.914 0.023 0.000 2.644 56 V HA 0.758 4.879 4.120 0.002 0.000 0.295 56 V C 1.082 177.218 176.094 0.069 0.000 1.053 56 V CA 0.178 62.497 62.300 0.033 0.000 0.987 56 V CB 1.367 33.203 31.823 0.022 0.000 1.006 56 V HN 1.496 nan 8.190 nan 0.000 0.472 57 A N 5.285 128.146 122.820 0.069 0.000 2.498 57 A HA 0.335 4.657 4.320 0.002 0.000 0.239 57 A C -0.423 177.275 177.584 0.190 0.000 1.068 57 A CA 0.044 52.143 52.037 0.104 0.000 0.766 57 A CB -0.219 18.828 19.000 0.078 0.000 1.003 57 A HN 0.730 nan 8.150 nan 0.000 0.497 58 Y N 1.006 121.289 120.300 -0.029 0.000 2.607 58 Y HA 0.266 4.817 4.550 0.002 0.000 0.348 58 Y C 1.705 177.613 175.900 0.013 0.000 1.261 58 Y CA 0.739 58.827 58.100 -0.020 0.000 1.480 58 Y CB 0.359 38.806 38.460 -0.023 0.000 1.358 58 Y HN 0.877 nan 8.280 nan 0.000 0.630 59 T N -1.999 112.629 114.554 0.123 0.000 2.807 59 T HA 0.315 4.666 4.350 0.002 0.000 0.277 59 T C 1.135 175.894 174.700 0.097 0.000 1.006 59 T CA -0.950 61.206 62.100 0.092 0.000 1.006 59 T CB 1.450 70.343 68.868 0.041 0.000 1.274 59 T HN 0.571 nan 8.240 nan 0.000 0.569 60 K N 0.212 120.660 120.400 0.080 0.000 2.127 60 K HA -0.143 4.178 4.320 0.002 0.000 0.208 60 K C 1.855 178.497 176.600 0.069 0.000 1.047 60 K CA 2.004 58.341 56.287 0.083 0.000 0.927 60 K CB -0.462 32.075 32.500 0.062 0.000 0.716 60 K HN 0.691 nan 8.250 nan 0.000 0.450 61 S N -0.828 114.889 115.700 0.029 0.000 2.554 61 S HA 0.084 4.555 4.470 0.002 0.000 0.226 61 S C 0.142 174.710 174.600 -0.053 0.000 0.980 61 S CA -0.620 57.583 58.200 0.006 0.000 0.939 61 S CB 0.484 63.683 63.200 -0.001 0.000 0.832 61 S HN 0.024 nan 8.310 nan 0.000 0.486 62 T N 4.886 119.371 114.554 -0.115 0.000 2.834 62 T HA 0.302 4.653 4.350 0.002 0.000 0.298 62 T C 0.149 174.635 174.700 -0.357 0.000 0.966 62 T CA -0.017 61.886 62.100 -0.327 0.000 1.141 62 T CB 0.310 68.806 68.868 -0.619 0.000 0.905 62 T HN 0.236 nan 8.240 nan 0.000 0.535 63 M N 4.932 124.334 119.600 -0.329 0.000 2.255 63 M HA 0.307 4.788 4.480 0.002 0.000 0.336 63 M C -1.786 174.264 176.300 -0.416 0.000 1.135 63 M CA -2.894 52.226 55.300 -0.300 0.000 1.145 63 M CB 0.186 32.664 32.600 -0.204 0.000 1.473 63 M HN 0.354 nan 8.290 nan 0.000 0.462 64 P HA 0.104 nan 4.420 nan 0.000 0.271 64 P C 0.084 177.249 177.300 -0.225 0.000 1.238 64 P CA -0.238 62.689 63.100 -0.289 0.000 0.794 64 P CB 0.119 31.496 31.700 -0.538 0.000 0.959 65 G N -0.391 108.333 108.800 -0.127 0.000 2.606 65 G HA2 0.410 4.371 3.960 0.002 0.000 0.252 65 G HA3 0.410 4.371 3.960 0.002 0.000 0.252 65 G C -0.087 174.764 174.900 -0.082 0.000 1.206 65 G CA -0.111 44.932 45.100 -0.094 0.000 0.861 65 G HN 0.684 nan 8.290 nan 0.000 0.561 66 A N -0.014 122.774 122.820 -0.054 0.000 2.483 66 A HA 0.612 4.933 4.320 0.002 0.000 0.238 66 A C 1.056 178.634 177.584 -0.009 0.000 1.070 66 A CA 0.583 52.604 52.037 -0.026 0.000 0.770 66 A CB 0.250 19.243 19.000 -0.011 0.000 1.008 66 A HN 1.287 nan 8.150 nan 0.000 0.497 67 G N -0.788 108.018 108.800 0.010 0.000 2.940 67 G HA2 0.427 4.388 3.960 0.002 0.000 0.164 67 G HA3 0.427 4.388 3.960 0.002 0.000 0.164 67 G C 0.889 175.807 174.900 0.030 0.000 1.326 67 G CA 0.624 45.736 45.100 0.021 0.000 1.020 67 G HN 1.183 nan 8.290 nan 0.000 0.586 68 T N -1.952 112.624 114.554 0.036 0.000 3.022 68 T HA 0.344 4.696 4.350 0.002 0.000 0.250 68 T C 0.978 175.721 174.700 0.071 0.000 1.060 68 T CA 0.441 62.568 62.100 0.046 0.000 1.013 68 T CB -0.526 68.363 68.868 0.035 0.000 0.982 68 T HN 0.607 nan 8.240 nan 0.000 0.508 69 I N -2.482 118.135 120.570 0.079 0.000 3.206 69 I HA 0.596 4.768 4.170 0.002 0.000 0.313 69 I C -0.003 176.182 176.117 0.114 0.000 1.103 69 I CA -1.919 59.456 61.300 0.124 0.000 0.985 69 I CB 1.582 39.660 38.000 0.130 0.000 1.240 69 I HN -0.052 nan 8.210 nan 0.000 0.464 70 L N 0.170 121.470 121.223 0.127 0.000 4.291 70 L HA -0.207 4.134 4.340 0.002 0.000 0.413 70 L C 0.230 177.196 176.870 0.161 0.000 1.162 70 L CA 0.287 55.100 54.840 -0.044 0.000 0.961 70 L CB -1.909 40.042 42.059 -0.180 0.000 2.095 70 L HN 0.788 nan 8.230 nan 0.000 0.838 71 N N -0.903 117.938 118.700 0.236 0.000 2.230 71 N HA 0.145 4.886 4.740 0.002 0.000 0.202 71 N C 0.613 176.245 175.510 0.203 0.000 1.119 71 N CA 0.220 53.382 53.050 0.187 0.000 0.851 71 N CB 0.669 39.227 38.487 0.118 0.000 0.990 71 N HN 0.271 nan 8.380 nan 0.000 0.497 72 S N 0.235 116.129 115.700 0.323 0.000 2.738 72 S HA 0.121 4.592 4.470 0.002 0.000 0.284 72 S C 0.193 174.735 174.600 -0.096 0.000 1.146 72 S CA -0.537 57.750 58.200 0.145 0.000 0.997 72 S CB 1.284 64.656 63.200 0.287 0.000 1.081 72 S HN 0.055 nan 8.310 nan 0.000 0.553 73 D N 0.363 120.488 120.400 -0.457 0.000 2.994 73 D HA 0.212 4.854 4.640 0.002 0.000 0.240 73 D C -0.947 174.796 176.300 -0.928 0.000 1.195 73 D CA -0.056 53.610 54.000 -0.558 0.000 0.957 73 D CB -0.849 39.667 40.800 -0.473 0.000 1.105 73 D HN 0.336 nan 8.370 nan 0.000 0.477 74 F N 0.275 119.985 119.950 -0.400 0.000 2.791 74 F HA 0.242 4.771 4.527 0.002 0.000 0.316 74 F C 0.645 176.290 175.800 -0.259 0.000 1.134 74 F CA -0.869 56.822 58.000 -0.515 0.000 1.222 74 F CB -0.530 37.777 39.000 -1.155 0.000 1.034 74 F HN -0.074 nan 8.300 nan 0.000 0.516 75 N N 2.105 120.805 118.700 0.000 0.000 2.525 75 N HA -0.229 4.512 4.740 0.002 0.000 0.283 75 N C -0.903 174.704 175.510 0.162 0.000 1.259 75 N CA 0.065 53.153 53.050 0.065 0.000 0.689 75 N CB -0.806 37.699 38.487 0.031 0.000 0.899 75 N HN 0.339 nan 8.380 nan 0.000 0.541 76 L N 2.975 124.320 121.223 0.202 0.000 2.369 76 L HA 0.278 4.619 4.340 0.002 0.000 0.279 76 L C 1.065 177.982 176.870 0.079 0.000 1.108 76 L CA -0.194 54.756 54.840 0.183 0.000 0.852 76 L CB 0.373 42.523 42.059 0.152 0.000 1.169 76 L HN 0.436 nan 8.230 nan 0.000 0.452 77 R N 4.597 125.127 120.500 0.050 0.000 2.357 77 R HA 0.469 4.810 4.340 0.002 0.000 0.296 77 R C -0.976 175.342 176.300 0.031 0.000 1.052 77 R CA -0.527 55.589 56.100 0.026 0.000 0.988 77 R CB 0.757 31.060 30.300 0.006 0.000 1.025 77 R HN 0.671 nan 8.270 nan 0.000 0.469 78 Q N 2.320 122.139 119.800 0.032 0.000 2.323 78 Q HA 0.489 4.830 4.340 0.002 0.000 0.271 78 Q C -1.538 174.491 176.000 0.048 0.000 1.048 78 Q CA -1.072 54.758 55.803 0.046 0.000 0.792 78 Q CB 3.064 31.815 28.738 0.022 0.000 1.280 78 Q HN 0.528 nan 8.270 nan 0.000 0.441 79 V N 0.666 120.630 119.914 0.083 0.000 2.777 79 V HA 0.861 4.983 4.120 0.002 0.000 0.306 79 V C -1.146 175.027 176.094 0.132 0.000 1.112 79 V CA -0.815 61.534 62.300 0.081 0.000 0.917 79 V CB 1.841 33.706 31.823 0.069 0.000 1.018 79 V HN 0.819 nan 8.190 nan 0.000 0.426 80 A N 2.286 125.172 122.820 0.109 0.000 2.386 80 A HA 0.873 5.195 4.320 0.002 0.000 0.311 80 A C -1.267 176.389 177.584 0.120 0.000 1.068 80 A CA -0.380 51.749 52.037 0.154 0.000 0.743 80 A CB 1.722 20.789 19.000 0.111 0.000 1.258 80 A HN 0.796 nan 8.150 nan 0.000 0.429 81 D N 1.697 122.182 120.400 0.143 0.000 2.364 81 D HA 0.235 4.877 4.640 0.002 0.000 0.251 81 D C -1.065 175.318 176.300 0.137 0.000 1.282 81 D CA -0.278 53.790 54.000 0.113 0.000 0.927 81 D CB 0.280 41.133 40.800 0.088 0.000 1.267 81 D HN 0.425 nan 8.370 nan 0.000 0.531 82 N N 1.534 120.326 118.700 0.153 0.000 2.509 82 N HA 0.269 5.010 4.740 0.002 0.000 0.287 82 N C -0.792 174.805 175.510 0.144 0.000 1.121 82 N CA -0.338 52.825 53.050 0.189 0.000 0.977 82 N CB 1.512 40.149 38.487 0.251 0.000 1.167 82 N HN 0.324 nan 8.380 nan 0.000 0.476 83 D N 1.784 122.265 120.400 0.136 0.000 2.461 83 D HA 0.243 4.885 4.640 0.002 0.000 0.240 83 D C 0.470 176.828 176.300 0.097 0.000 1.094 83 D CA -0.414 53.641 54.000 0.092 0.000 0.868 83 D CB 0.621 41.453 40.800 0.053 0.000 1.062 83 D HN 0.361 nan 8.370 nan 0.000 0.530 84 L N 2.537 123.832 121.223 0.120 0.000 2.492 84 L HA 0.112 4.454 4.340 0.002 0.000 0.223 84 L C 1.717 178.638 176.870 0.086 0.000 1.132 84 L CA 0.458 55.390 54.840 0.153 0.000 0.850 84 L CB 0.158 42.323 42.059 0.177 0.000 0.966 84 L HN 0.263 nan 8.230 nan 0.000 0.454 85 E N 0.218 120.444 120.200 0.044 0.000 2.122 85 E HA -0.085 4.266 4.350 0.002 0.000 0.190 85 E C 1.952 178.533 176.600 -0.031 0.000 0.977 85 E CA 0.690 57.099 56.400 0.015 0.000 0.820 85 E CB 0.152 29.862 29.700 0.016 0.000 0.770 85 E HN 0.268 nan 8.360 nan 0.000 0.462 86 K N -0.566 119.805 120.400 -0.049 0.000 2.305 86 K HA 0.081 4.402 4.320 0.002 0.000 0.199 86 K C 0.512 176.981 176.600 -0.218 0.000 1.047 86 K CA 0.674 56.905 56.287 -0.094 0.000 0.976 86 K CB 0.436 32.901 32.500 -0.058 0.000 0.765 86 K HN 0.236 nan 8.250 nan 0.000 0.474 87 G N 2.331 110.944 108.800 -0.312 0.000 2.341 87 G HA2 -0.217 3.744 3.960 0.002 0.000 0.278 87 G HA3 -0.217 3.744 3.960 0.002 0.000 0.278 87 G C -0.303 174.215 174.900 -0.637 0.000 1.111 87 G CA -0.255 44.297 45.100 -0.914 0.000 0.982 87 G HN 0.210 nan 8.290 nan 0.000 0.502 88 I N 0.325 120.822 120.570 -0.120 0.000 2.447 88 I HA 0.447 4.618 4.170 0.002 0.000 0.287 88 I C 0.323 176.603 176.117 0.272 0.000 1.023 88 I CA -0.952 60.400 61.300 0.086 0.000 1.083 88 I CB 1.792 39.822 38.000 0.051 0.000 1.245 88 I HN -0.004 nan 8.210 nan 0.000 0.434 89 L N 6.244 127.695 121.223 0.379 0.000 2.287 89 L HA 0.487 4.829 4.340 0.002 0.000 0.287 89 L C -0.274 176.808 176.870 0.353 0.000 1.022 89 L CA -0.353 54.742 54.840 0.425 0.000 0.814 89 L CB 1.179 43.552 42.059 0.523 0.000 1.217 89 L HN 0.604 nan 8.230 nan 0.000 0.420 90 N N 4.761 123.641 118.700 0.299 0.000 2.399 90 N HA 0.539 5.281 4.740 0.002 0.000 0.284 90 N C -1.514 174.141 175.510 0.242 0.000 1.025 90 N CA -0.272 52.875 53.050 0.162 0.000 0.885 90 N CB 1.980 40.528 38.487 0.103 0.000 1.339 90 N HN 0.428 nan 8.380 nan 0.000 0.487 91 F N -0.078 119.939 119.950 0.112 0.000 2.631 91 F HA 0.629 5.157 4.527 0.002 0.000 0.308 91 F C -1.078 174.767 175.800 0.076 0.000 1.097 91 F CA -0.860 57.194 58.000 0.089 0.000 0.952 91 F CB 1.198 40.255 39.000 0.095 0.000 1.307 91 F HN 0.055 nan 8.300 nan 0.000 0.450 92 S N 1.401 117.268 115.700 0.279 0.000 2.500 92 S HA 0.644 5.115 4.470 0.002 0.000 0.301 92 S C -1.130 173.614 174.600 0.240 0.000 1.092 92 S CA -0.928 57.394 58.200 0.204 0.000 1.030 92 S CB 1.560 64.847 63.200 0.145 0.000 1.031 92 S HN 0.582 nan 8.310 nan 0.000 0.483 93 K N 1.819 122.347 120.400 0.213 0.000 2.613 93 K HA 0.710 5.032 4.320 0.002 0.000 0.248 93 K C -1.298 175.313 176.600 0.019 0.000 0.959 93 K CA -0.416 55.944 56.287 0.122 0.000 0.855 93 K CB 1.851 34.443 32.500 0.154 0.000 1.143 93 K HN 0.675 nan 8.250 nan 0.000 0.437 94 A N 2.488 125.276 122.820 -0.053 0.000 2.547 94 A HA 0.508 4.830 4.320 0.002 0.000 0.297 94 A C -1.730 175.784 177.584 -0.117 0.000 1.056 94 A CA -0.762 51.185 52.037 -0.149 0.000 0.688 94 A CB 0.635 19.576 19.000 -0.099 0.000 1.282 94 A HN 0.481 nan 8.150 nan 0.000 0.400 95 Y N 1.282 121.475 120.300 -0.177 0.000 2.425 95 Y HA 0.284 4.835 4.550 0.002 0.000 0.331 95 Y C 1.509 177.333 175.900 -0.127 0.000 1.157 95 Y CA -0.136 57.864 58.100 -0.167 0.000 1.372 95 Y CB 0.960 39.210 38.460 -0.350 0.000 1.253 95 Y HN 0.322 nan 8.280 nan 0.000 0.536 96 V N 0.558 120.540 119.914 0.113 0.000 2.949 96 V HA -0.041 4.080 4.120 0.002 0.000 0.245 96 V C 0.785 176.901 176.094 0.037 0.000 1.086 96 V CA 0.866 63.187 62.300 0.035 0.000 1.097 96 V CB 0.025 31.860 31.823 0.021 0.000 0.762 96 V HN 0.657 nan 8.190 nan 0.000 0.470 97 S N 1.373 117.111 115.700 0.063 0.000 4.120 97 S HA 0.326 4.797 4.470 0.002 0.000 0.196 97 S C 1.195 175.849 174.600 0.090 0.000 1.447 97 S CA -0.070 58.176 58.200 0.076 0.000 0.939 97 S CB -0.067 63.197 63.200 0.106 0.000 1.496 97 S HN 0.320 nan 8.310 nan 0.000 0.460 98 L N 0.804 122.059 121.223 0.053 0.000 2.156 98 L HA -0.065 4.276 4.340 0.002 0.000 0.208 98 L C 2.525 179.390 176.870 -0.007 0.000 1.095 98 L CA 0.940 55.819 54.840 0.066 0.000 0.770 98 L CB -0.250 41.843 42.059 0.057 0.000 0.914 98 L HN 0.482 nan 8.230 nan 0.000 0.439 99 D N 0.393 120.777 120.400 -0.026 0.000 2.117 99 D HA -0.208 4.433 4.640 0.002 0.000 0.198 99 D C 1.421 177.685 176.300 -0.060 0.000 0.982 99 D CA 1.330 55.283 54.000 -0.077 0.000 0.828 99 D CB 0.200 40.968 40.800 -0.053 0.000 0.967 99 D HN 0.259 nan 8.370 nan 0.000 0.464 100 D N -0.413 120.013 120.400 0.042 0.000 2.123 100 D HA -0.188 4.454 4.640 0.002 0.000 0.196 100 D C 1.828 178.229 176.300 0.168 0.000 0.992 100 D CA 0.718 54.807 54.000 0.149 0.000 0.833 100 D CB -0.644 40.325 40.800 0.282 0.000 0.954 100 D HN 0.339 nan 8.370 nan 0.000 0.455 101 Y N 1.787 121.968 120.300 -0.199 0.000 2.181 101 Y HA -0.124 4.428 4.550 0.003 0.000 0.288 101 Y C 2.222 177.868 175.900 -0.423 0.000 1.146 101 Y CA 1.442 59.133 58.100 -0.681 0.000 1.164 101 Y CB -0.126 37.924 38.460 -0.684 0.000 0.982 101 Y HN -0.142 nan 8.280 nan 0.000 0.515 102 R N -1.194 118.967 120.500 -0.565 0.000 2.096 102 R HA -0.128 4.213 4.340 0.002 0.000 0.235 102 R C 2.108 178.022 176.300 -0.643 0.000 1.127 102 R CA 1.821 57.230 56.100 -1.151 0.000 0.968 102 R CB -0.662 28.969 30.300 -1.116 0.000 0.861 102 R HN 0.268 nan 8.270 nan 0.000 0.440 103 T N 0.870 115.231 114.554 -0.321 0.000 2.821 103 T HA -0.098 4.254 4.350 0.002 0.000 0.267 103 T C 1.899 176.547 174.700 -0.086 0.000 1.046 103 T CA 1.309 63.312 62.100 -0.163 0.000 1.139 103 T CB -0.139 68.685 68.868 -0.074 0.000 0.871 103 T HN 0.364 nan 8.240 nan 0.000 0.454 104 A N 0.997 123.795 122.820 -0.036 0.000 2.015 104 A HA 0.438 4.759 4.320 0.002 0.000 0.219 104 A C 1.846 179.444 177.584 0.024 0.000 1.163 104 A CA 1.365 53.438 52.037 0.061 0.000 0.646 104 A CB -0.866 18.278 19.000 0.241 0.000 0.806 104 A HN 1.056 nan 8.150 nan 0.000 0.448 105 A N -2.721 120.075 122.820 -0.039 0.000 2.869 105 A HA 0.102 4.423 4.320 0.002 0.000 0.280 105 A C 0.653 178.320 177.584 0.137 0.000 1.458 105 A CA 1.221 53.309 52.037 0.086 0.000 0.776 105 A CB -1.961 17.063 19.000 0.039 0.000 1.028 105 A HN 2.200 nan 8.150 nan 0.000 0.547 106 A N -0.178 122.705 122.820 0.104 0.000 3.409 106 A HA 0.635 4.956 4.320 0.002 0.000 0.282 106 A C -1.893 175.697 177.584 0.009 0.000 1.064 106 A CA -0.352 51.722 52.037 0.062 0.000 0.889 106 A CB 0.561 19.615 19.000 0.090 0.000 1.251 106 A HN 0.552 nan 8.150 nan 0.000 0.538 107 P HA 0.218 nan 4.420 nan 0.000 0.272 107 P C -0.478 176.865 177.300 0.071 0.000 1.223 107 P CA 0.155 63.144 63.100 -0.185 0.000 0.784 107 P CB 0.741 32.101 31.700 -0.567 0.000 0.923 108 E N 1.456 121.840 120.200 0.306 0.000 1.861 108 E HA 0.060 4.412 4.350 0.002 0.000 0.263 108 E C 0.707 177.432 176.600 0.207 0.000 1.137 108 E CA -0.040 56.526 56.400 0.277 0.000 0.944 108 E CB 0.150 30.080 29.700 0.383 0.000 1.092 108 E HN 0.410 nan 8.360 nan 0.000 0.420 109 Q N 0.786 120.624 119.800 0.063 0.000 2.408 109 Q HA 0.058 4.400 4.340 0.002 0.000 0.205 109 Q C 0.042 175.974 176.000 -0.113 0.000 0.919 109 Q CA 0.663 56.449 55.803 -0.027 0.000 0.932 109 Q CB 0.768 29.473 28.738 -0.056 0.000 1.058 109 Q HN 0.225 nan 8.270 nan 0.000 0.517 110 T N 0.076 114.584 114.554 -0.077 0.000 2.971 110 T HA 0.646 4.997 4.350 0.002 0.000 0.304 110 T C -0.426 174.238 174.700 -0.060 0.000 1.038 110 T CA -0.215 61.831 62.100 -0.089 0.000 1.007 110 T CB 1.908 70.746 68.868 -0.051 0.000 1.055 110 T HN 0.367 nan 8.240 nan 0.000 0.451 111 G N 1.261 110.012 108.800 -0.080 0.000 2.359 111 G HA2 0.378 4.339 3.960 0.002 0.000 0.293 111 G HA3 0.378 4.339 3.960 0.002 0.000 0.293 111 G C -1.247 173.623 174.900 -0.050 0.000 1.300 111 G CA -0.831 44.245 45.100 -0.039 0.000 0.888 111 G HN 0.655 nan 8.290 nan 0.000 0.541 112 T N 1.143 115.690 114.554 -0.012 0.000 2.733 112 T HA 0.435 4.787 4.350 0.002 0.000 0.294 112 T C 1.742 176.452 174.700 0.017 0.000 0.956 112 T CA 0.307 62.408 62.100 0.002 0.000 0.987 112 T CB 1.355 70.232 68.868 0.016 0.000 0.920 112 T HN 1.521 nan 8.240 nan 0.000 0.470 113 V N 0.942 120.870 119.914 0.023 0.000 2.788 113 V HA 0.630 4.751 4.120 0.002 0.000 0.251 113 V C 0.709 176.856 176.094 0.087 0.000 1.068 113 V CA 0.737 63.077 62.300 0.067 0.000 1.090 113 V CB -0.803 31.072 31.823 0.086 0.000 0.710 113 V HN 0.954 nan 8.190 nan 0.000 0.467 114 A N -1.010 121.861 122.820 0.085 0.000 2.597 114 A HA 0.750 5.072 4.320 0.002 0.000 0.292 114 A C -1.298 176.309 177.584 0.038 0.000 1.057 114 A CA -0.237 51.822 52.037 0.037 0.000 0.674 114 A CB 1.708 20.717 19.000 0.015 0.000 1.278 114 A HN 0.463 nan 8.150 nan 0.000 0.416 115 V N 0.623 120.528 119.914 -0.015 0.000 2.656 115 V HA 0.667 4.788 4.120 0.002 0.000 0.307 115 V C -0.717 175.344 176.094 -0.055 0.000 1.051 115 V CA -0.583 61.710 62.300 -0.012 0.000 0.893 115 V CB 1.801 33.614 31.823 -0.017 0.000 0.999 115 V HN 0.838 nan 8.190 nan 0.000 0.426 116 V N 4.453 124.320 119.914 -0.078 0.000 2.444 116 V HA 0.449 4.571 4.120 0.002 0.000 0.294 116 V C -0.129 175.754 176.094 -0.353 0.000 1.022 116 V CA -0.988 61.157 62.300 -0.258 0.000 0.850 116 V CB 1.861 33.456 31.823 -0.380 0.000 0.992 116 V HN 0.785 nan 8.190 nan 0.000 0.426 117 K N 4.238 124.413 120.400 -0.375 0.000 2.201 117 K HA 0.589 4.910 4.320 0.002 0.000 0.278 117 K C -1.364 174.917 176.600 -0.532 0.000 1.027 117 K CA -0.229 55.883 56.287 -0.292 0.000 0.909 117 K CB 1.290 33.702 32.500 -0.147 0.000 1.062 117 K HN 0.432 nan 8.250 nan 0.000 0.465 118 F N 2.065 121.913 119.950 -0.170 0.000 2.467 118 F HA 0.277 4.805 4.527 0.002 0.000 0.336 118 F C 0.538 176.259 175.800 -0.132 0.000 1.123 118 F CA -0.779 57.096 58.000 -0.209 0.000 0.964 118 F CB 1.533 40.401 39.000 -0.220 0.000 1.136 118 F HN 0.242 nan 8.300 nan 0.000 0.447 119 K N 3.096 123.524 120.400 0.047 0.000 2.276 119 K HA 0.448 4.769 4.320 0.002 0.000 0.283 119 K C -0.916 175.714 176.600 0.049 0.000 1.044 119 K CA -0.368 55.938 56.287 0.033 0.000 0.944 119 K CB 0.960 33.465 32.500 0.009 0.000 1.012 119 K HN 0.479 nan 8.250 nan 0.000 0.472 120 V N 7.263 127.194 119.914 0.028 0.000 2.427 120 V HA 0.032 4.154 4.120 0.002 0.000 0.268 120 V C 1.274 177.378 176.094 0.016 0.000 1.046 120 V CA -0.061 62.248 62.300 0.014 0.000 0.970 120 V CB 0.859 32.681 31.823 -0.002 0.000 1.001 120 V HN 0.824 nan 8.190 nan 0.000 0.476 121 L N 3.647 124.883 121.223 0.022 0.000 2.249 121 L HA 0.237 4.578 4.340 0.002 0.000 0.207 121 L C 0.781 177.660 176.870 0.015 0.000 1.090 121 L CA 0.901 55.755 54.840 0.024 0.000 0.802 121 L CB -0.070 42.011 42.059 0.038 0.000 0.947 121 L HN 0.527 nan 8.230 nan 0.000 0.453 122 K N 0.225 120.630 120.400 0.009 0.000 2.501 122 K HA 0.229 4.551 4.320 0.002 0.000 0.252 122 K C -0.937 175.659 176.600 -0.007 0.000 0.934 122 K CA -0.450 55.839 56.287 0.004 0.000 0.797 122 K CB 2.620 35.126 32.500 0.010 0.000 1.270 122 K HN -0.161 nan 8.250 nan 0.000 0.431 123 E N 4.116 124.310 120.200 -0.010 0.000 1.936 123 E HA 0.038 4.390 4.350 0.002 0.000 0.267 123 E C -1.088 175.497 176.600 -0.025 0.000 1.076 123 E CA -0.076 56.311 56.400 -0.022 0.000 0.870 123 E CB 0.382 30.070 29.700 -0.020 0.000 1.093 123 E HN 0.571 nan 8.360 nan 0.000 0.411 124 E N 1.680 121.859 120.200 -0.035 0.000 2.423 124 E HA 0.247 4.598 4.350 0.002 0.000 0.280 124 E C -1.055 175.496 176.600 -0.082 0.000 1.030 124 E CA -1.013 55.364 56.400 -0.039 0.000 0.812 124 E CB 0.630 30.328 29.700 -0.003 0.000 1.313 124 E HN 0.068 nan 8.360 nan 0.000 0.456 125 T N 1.390 115.866 114.554 -0.130 0.000 2.866 125 T HA 0.242 4.594 4.350 0.002 0.000 0.293 125 T C -0.239 174.307 174.700 -0.257 0.000 1.005 125 T CA 0.385 62.292 62.100 -0.321 0.000 1.162 125 T CB 0.391 68.943 68.868 -0.527 0.000 0.968 125 T HN 0.420 nan 8.240 nan 0.000 0.530 126 S N 1.316 116.845 115.700 -0.285 0.000 2.537 126 S HA 0.651 5.122 4.470 0.002 0.000 0.270 126 S C -0.830 173.745 174.600 -0.042 0.000 1.142 126 S CA -0.865 57.318 58.200 -0.029 0.000 0.870 126 S CB 1.365 64.547 63.200 -0.031 0.000 1.112 126 S HN 0.892 nan 8.310 nan 0.000 0.466 127 S N 2.958 118.741 115.700 0.139 0.000 2.566 127 S HA 0.857 5.328 4.470 0.002 0.000 0.298 127 S C -1.012 173.570 174.600 -0.029 0.000 1.083 127 S CA -0.738 57.504 58.200 0.070 0.000 0.978 127 S CB 1.148 64.496 63.200 0.248 0.000 1.073 127 S HN 0.619 nan 8.310 nan 0.000 0.491 128 I N 1.495 122.011 120.570 -0.089 0.000 2.498 128 I HA 0.671 4.843 4.170 0.002 0.000 0.290 128 I C -0.346 175.681 176.117 -0.151 0.000 1.032 128 I CA -0.312 60.909 61.300 -0.131 0.000 1.073 128 I CB 2.116 39.986 38.000 -0.216 0.000 1.251 128 I HN 0.730 nan 8.210 nan 0.000 0.426 129 S N 4.741 120.344 115.700 -0.161 0.000 2.550 129 S HA 0.651 5.122 4.470 0.002 0.000 0.270 129 S C -1.050 173.434 174.600 -0.194 0.000 1.145 129 S CA -0.526 57.556 58.200 -0.197 0.000 0.852 129 S CB 0.900 64.058 63.200 -0.071 0.000 1.119 129 S HN 0.266 nan 8.310 nan 0.000 0.465 130 F N 2.676 122.653 119.950 0.046 0.000 2.429 130 F HA 0.486 5.014 4.527 0.002 0.000 0.348 130 F C 1.152 176.960 175.800 0.013 0.000 1.109 130 F CA -0.048 57.970 58.000 0.030 0.000 1.232 130 F CB 0.632 39.645 39.000 0.021 0.000 1.157 130 F HN 0.393 nan 8.300 nan 0.000 0.564 131 E N 1.327 121.641 120.200 0.190 0.000 2.314 131 E HA 0.193 4.545 4.350 0.002 0.000 0.272 131 E C -1.353 175.287 176.600 0.067 0.000 0.884 131 E CA -0.916 55.538 56.400 0.090 0.000 0.753 131 E CB 2.126 31.852 29.700 0.043 0.000 1.213 131 E HN 0.426 nan 8.360 nan 0.000 0.432 132 D N 1.338 121.762 120.400 0.040 0.000 2.449 132 D HA 0.133 4.775 4.640 0.002 0.000 0.236 132 D C -0.005 176.306 176.300 0.018 0.000 1.149 132 D CA 0.858 54.872 54.000 0.022 0.000 0.878 132 D CB 0.899 41.706 40.800 0.012 0.000 1.198 132 D HN 0.241 nan 8.370 nan 0.000 0.446 133 T N -1.388 113.175 114.554 0.014 0.000 2.916 133 T HA 0.284 4.636 4.350 0.002 0.000 0.305 133 T C 1.264 175.971 174.700 0.012 0.000 1.119 133 T CA -0.440 61.668 62.100 0.014 0.000 1.008 133 T CB 1.238 70.118 68.868 0.020 0.000 1.129 133 T HN 0.356 nan 8.240 nan 0.000 0.480 134 T N 0.590 115.150 114.554 0.011 0.000 2.833 134 T HA -0.092 4.259 4.350 0.002 0.000 0.269 134 T C 1.943 176.651 174.700 0.014 0.000 1.054 134 T CA 1.615 63.722 62.100 0.011 0.000 1.135 134 T CB -0.647 68.227 68.868 0.010 0.000 0.869 134 T HN 0.722 nan 8.240 nan 0.000 0.466 135 S N 0.672 116.382 115.700 0.017 0.000 2.660 135 S HA 0.139 4.611 4.470 0.002 0.000 0.223 135 S C 1.572 176.185 174.600 0.022 0.000 0.963 135 S CA -0.103 58.110 58.200 0.021 0.000 0.932 135 S CB -0.744 62.470 63.200 0.025 0.000 0.775 135 S HN 0.360 nan 8.310 nan 0.000 0.531 136 V N 3.059 122.983 119.914 0.016 0.000 2.239 136 V HA 0.034 4.156 4.120 0.002 0.000 0.236 136 V C -0.209 175.898 176.094 0.021 0.000 1.040 136 V CA 1.534 63.842 62.300 0.013 0.000 0.996 136 V CB -1.165 30.660 31.823 0.002 0.000 0.640 136 V HN 0.504 nan 8.190 nan 0.000 0.456 137 P HA 0.179 nan 4.420 nan 0.000 0.282 137 P C -0.036 177.269 177.300 0.009 0.000 1.327 137 P CA 0.312 63.420 63.100 0.012 0.000 0.949 137 P CB 0.032 31.740 31.700 0.014 0.000 1.445 138 N N 0.575 119.281 118.700 0.009 0.000 2.295 138 N HA 0.242 4.983 4.740 0.002 0.000 0.221 138 N C 0.469 175.974 175.510 -0.009 0.000 1.129 138 N CA -0.092 52.961 53.050 0.005 0.000 0.836 138 N CB -0.113 38.383 38.487 0.015 0.000 1.040 138 N HN 0.158 nan 8.380 nan 0.000 0.494 139 A N 0.279 123.090 122.820 -0.014 0.000 2.425 139 A HA 0.341 4.663 4.320 0.002 0.000 0.242 139 A C 0.150 177.722 177.584 -0.019 0.000 1.077 139 A CA -0.125 51.896 52.037 -0.027 0.000 0.781 139 A CB 0.151 19.133 19.000 -0.029 0.000 1.020 139 A HN 0.292 nan 8.150 nan 0.000 0.494 140 I N 1.767 122.327 120.570 -0.017 0.000 2.337 140 I HA 0.167 4.338 4.170 0.002 0.000 0.285 140 I C -0.525 175.594 176.117 0.003 0.000 1.041 140 I CA -0.210 61.069 61.300 -0.034 0.000 1.199 140 I CB 0.487 38.421 38.000 -0.110 0.000 1.370 140 I HN 0.650 nan 8.210 nan 0.000 0.470 141 D N 5.733 126.142 120.400 0.014 0.000 2.704 141 D HA -0.202 4.439 4.640 0.002 0.000 0.232 141 D C 1.190 177.548 176.300 0.097 0.000 1.183 141 D CA 1.704 55.739 54.000 0.058 0.000 0.647 141 D CB -0.787 40.060 40.800 0.078 0.000 1.013 141 D HN 1.089 nan 8.370 nan 0.000 0.415 142 G N -0.841 107.989 108.800 0.050 0.000 2.148 142 G HA2 -0.266 3.695 3.960 0.002 0.000 0.254 142 G HA3 -0.266 3.695 3.960 0.002 0.000 0.254 142 G C 0.401 175.249 174.900 -0.087 0.000 0.981 142 G CA 0.972 46.097 45.100 0.042 0.000 0.670 142 G HN 1.145 nan 8.290 nan 0.000 0.528 143 T N -2.374 112.112 114.554 -0.114 0.000 2.841 143 T HA 0.715 5.066 4.350 0.002 0.000 0.283 143 T C -0.642 173.969 174.700 -0.150 0.000 1.000 143 T CA -0.523 61.435 62.100 -0.236 0.000 0.977 143 T CB 2.883 71.632 68.868 -0.198 0.000 0.979 143 T HN 0.877 nan 8.240 nan 0.000 0.446 144 V N 4.691 124.444 119.914 -0.268 0.000 2.443 144 V HA 0.457 4.578 4.120 0.002 0.000 0.293 144 V C -0.443 175.313 176.094 -0.563 0.000 1.021 144 V CA -0.808 61.275 62.300 -0.361 0.000 0.848 144 V CB 1.312 32.890 31.823 -0.408 0.000 0.998 144 V HN 0.869 nan 8.190 nan 0.000 0.424 145 L N 4.977 125.919 121.223 -0.469 0.000 2.329 145 L HA 0.669 5.011 4.340 0.002 0.000 0.279 145 L C -0.969 175.639 176.870 -0.436 0.000 1.014 145 L CA -0.373 54.235 54.840 -0.386 0.000 0.814 145 L CB 1.690 43.578 42.059 -0.285 0.000 1.257 145 L HN 0.412 nan 8.230 nan 0.000 0.424 146 F N 0.580 120.482 119.950 -0.080 0.000 2.450 146 F HA 0.346 4.875 4.527 0.002 0.000 0.332 146 F C 0.473 176.207 175.800 -0.109 0.000 1.093 146 F CA -1.002 56.941 58.000 -0.095 0.000 1.003 146 F CB 1.240 40.159 39.000 -0.134 0.000 1.151 146 F HN 0.491 nan 8.300 nan 0.000 0.474 147 D N 0.458 120.968 120.400 0.183 0.000 2.478 147 D HA 0.092 4.733 4.640 0.002 0.000 0.263 147 D C 0.470 176.923 176.300 0.254 0.000 1.153 147 D CA -0.742 53.335 54.000 0.128 0.000 1.038 147 D CB 0.374 41.225 40.800 0.085 0.000 1.120 147 D HN 0.561 nan 8.370 nan 0.000 0.564 148 W N -0.302 121.058 121.300 0.100 0.000 3.180 148 W HA 0.282 4.943 4.660 0.002 0.000 0.254 148 W C 0.050 176.607 176.519 0.064 0.000 1.318 148 W CA -0.638 56.783 57.345 0.127 0.000 1.608 148 W CB -1.508 28.022 29.460 0.117 0.000 1.124 148 W HN 0.122 nan 8.180 nan 0.000 0.694 149 N N 0.801 119.747 118.700 0.409 0.000 2.336 149 N HA 0.123 4.864 4.740 0.002 0.000 0.189 149 N C 1.695 177.274 175.510 0.115 0.000 1.113 149 N CA 1.223 54.387 53.050 0.189 0.000 0.858 149 N CB 0.054 38.650 38.487 0.181 0.000 0.970 149 N HN 0.372 nan 8.380 nan 0.000 0.471 150 G N 0.831 109.702 108.800 0.119 0.000 2.141 150 G HA2 -0.209 3.753 3.960 0.002 0.000 0.242 150 G HA3 -0.209 3.753 3.960 0.002 0.000 0.242 150 G C -0.621 174.327 174.900 0.081 0.000 0.982 150 G CA -0.120 44.992 45.100 0.021 0.000 0.662 150 G HN 0.252 nan 8.290 nan 0.000 0.527 151 D N 0.176 120.677 120.400 0.169 0.000 2.175 151 D HA 0.454 5.095 4.640 0.002 0.000 0.248 151 D C 0.904 177.373 176.300 0.280 0.000 1.047 151 D CA -0.481 53.634 54.000 0.192 0.000 0.883 151 D CB 0.811 41.695 40.800 0.139 0.000 1.180 151 D HN 0.275 nan 8.370 nan 0.000 0.438 152 R N 1.191 121.849 120.500 0.263 0.000 2.489 152 R HA 0.220 4.561 4.340 0.002 0.000 0.287 152 R C 0.152 176.510 176.300 0.096 0.000 1.053 152 R CA -0.108 56.080 56.100 0.147 0.000 1.036 152 R CB 0.486 30.840 30.300 0.089 0.000 0.966 152 R HN 0.353 nan 8.270 nan 0.000 0.432 153 I N 4.021 124.631 120.570 0.068 0.000 2.363 153 I HA -0.047 4.124 4.170 0.002 0.000 0.292 153 I C 1.119 177.321 176.117 0.142 0.000 1.075 153 I CA 0.386 61.753 61.300 0.112 0.000 1.333 153 I CB 0.983 39.056 38.000 0.121 0.000 1.415 153 I HN 0.585 nan 8.210 nan 0.000 0.502 154 Q N 3.977 123.830 119.800 0.088 0.000 2.392 154 Q HA 0.074 4.416 4.340 0.002 0.000 0.203 154 Q C 0.241 176.233 176.000 -0.013 0.000 0.917 154 Q CA 0.117 55.944 55.803 0.040 0.000 0.939 154 Q CB 0.412 29.167 28.738 0.028 0.000 1.063 154 Q HN 0.853 nan 8.270 nan 0.000 0.516 155 S N -3.271 112.428 115.700 -0.003 0.000 2.661 155 S HA 0.605 5.077 4.470 0.002 0.000 0.268 155 S C 0.381 174.963 174.600 -0.029 0.000 1.162 155 S CA -0.322 57.830 58.200 -0.080 0.000 0.817 155 S CB 1.137 64.309 63.200 -0.046 0.000 1.141 155 S HN 0.285 nan 8.310 nan 0.000 0.477 156 G N -0.251 108.507 108.800 -0.070 0.000 2.176 156 G HA2 -0.133 3.829 3.960 0.002 0.000 0.253 156 G HA3 -0.133 3.829 3.960 0.002 0.000 0.253 156 G C -0.300 174.643 174.900 0.071 0.000 0.979 156 G CA 0.712 45.814 45.100 0.003 0.000 0.641 156 G HN 1.989 nan 8.290 nan 0.000 0.530 157 Y N -0.255 120.028 120.300 -0.027 0.000 2.536 157 Y HA 0.854 5.406 4.550 0.002 0.000 0.347 157 Y C 0.041 175.929 175.900 -0.021 0.000 1.000 157 Y CA -1.080 57.001 58.100 -0.031 0.000 1.051 157 Y CB 1.192 39.627 38.460 -0.042 0.000 1.259 157 Y HN 0.100 nan 8.280 nan 0.000 0.468 158 S N 1.158 116.936 115.700 0.130 0.000 2.617 158 S HA 0.630 5.102 4.470 0.002 0.000 0.283 158 S C -0.955 173.756 174.600 0.184 0.000 1.189 158 S CA -0.807 57.435 58.200 0.070 0.000 1.036 158 S CB 1.545 64.776 63.200 0.052 0.000 1.014 158 S HN 0.538 nan 8.310 nan 0.000 0.522 159 V N 3.556 123.550 119.914 0.134 0.000 2.313 159 V HA 0.373 4.495 4.120 0.002 0.000 0.278 159 V C -0.454 175.728 176.094 0.147 0.000 1.017 159 V CA -0.376 62.037 62.300 0.188 0.000 0.823 159 V CB 0.540 32.484 31.823 0.202 0.000 1.010 159 V HN 0.714 nan 8.190 nan 0.000 0.443 160 I N 6.748 127.401 120.570 0.138 0.000 2.291 160 I HA 0.501 4.672 4.170 0.002 0.000 0.292 160 I C 0.204 176.375 176.117 0.090 0.000 1.064 160 I CA 0.223 61.582 61.300 0.098 0.000 1.269 160 I CB 0.394 38.437 38.000 0.071 0.000 1.418 160 I HN 0.840 nan 8.210 nan 0.000 0.485 161 Q N 7.375 127.223 119.800 0.080 0.000 2.829 161 Q HA 0.519 4.860 4.340 0.002 0.000 0.296 161 Q C -3.126 172.908 176.000 0.058 0.000 0.893 161 Q CA -1.628 54.201 55.803 0.044 0.000 0.772 161 Q CB 2.112 30.867 28.738 0.028 0.000 1.489 161 Q HN 0.117 nan 8.270 nan 0.000 0.420 162 P HA 0.297 nan 4.420 nan 0.000 0.276 162 P C -0.994 176.292 177.300 -0.022 0.000 1.252 162 P CA -0.167 62.928 63.100 -0.010 0.000 0.802 162 P CB 0.845 32.554 31.700 0.014 0.000 1.035 163 A N 1.355 124.137 122.820 -0.062 0.000 2.328 163 A HA 0.524 4.845 4.320 0.002 0.000 0.284 163 A C -0.365 177.168 177.584 -0.085 0.000 1.160 163 A CA -0.430 51.565 52.037 -0.069 0.000 0.818 163 A CB 0.116 19.069 19.000 -0.078 0.000 1.087 163 A HN 0.335 nan 8.150 nan 0.000 0.504 164 V N 3.756 123.609 119.914 -0.101 0.000 2.588 164 V HA 0.435 4.557 4.120 0.002 0.000 0.304 164 V C -0.645 175.348 176.094 -0.169 0.000 1.042 164 V CA -0.457 61.751 62.300 -0.154 0.000 0.877 164 V CB 1.492 33.194 31.823 -0.200 0.000 0.996 164 V HN 0.852 nan 8.190 nan 0.000 0.425 165 I N 4.268 124.728 120.570 -0.184 0.000 2.562 165 I HA 0.593 4.764 4.170 0.002 0.000 0.301 165 I C 0.527 176.535 176.117 -0.181 0.000 1.003 165 I CA 0.233 61.439 61.300 -0.157 0.000 1.127 165 I CB 1.387 39.308 38.000 -0.133 0.000 1.304 165 I HN 0.730 nan 8.210 nan 0.000 0.446 166 N N 4.007 122.618 118.700 -0.148 0.000 2.740 166 N HA -0.209 4.532 4.740 0.002 0.000 0.248 166 N C -0.587 174.812 175.510 -0.185 0.000 1.062 166 N CA 0.511 53.477 53.050 -0.139 0.000 0.704 166 N CB -1.300 37.122 38.487 -0.109 0.000 0.968 166 N HN 0.521 nan 8.380 nan 0.000 0.547 167 L N 1.146 122.234 121.223 -0.225 0.000 2.513 167 L HA 0.131 4.472 4.340 0.002 0.000 0.272 167 L C 0.465 177.225 176.870 -0.183 0.000 1.187 167 L CA 0.506 55.180 54.840 -0.277 0.000 0.895 167 L CB 0.476 42.343 42.059 -0.320 0.000 1.147 167 L HN 0.066 nan 8.230 nan 0.000 0.483 168 D N 5.559 125.874 120.400 -0.142 0.000 2.443 168 D HA 0.103 4.745 4.640 0.002 0.000 0.221 168 D C 0.887 177.194 176.300 0.011 0.000 1.097 168 D CA -0.367 53.601 54.000 -0.054 0.000 0.865 168 D CB 1.006 41.793 40.800 -0.021 0.000 1.034 168 D HN 0.568 nan 8.370 nan 0.000 0.511 169 M N 2.040 121.641 119.600 0.002 0.000 2.374 169 M HA -0.082 4.400 4.480 0.002 0.000 0.264 169 M C 1.463 177.895 176.300 0.219 0.000 1.067 169 M CA 0.930 56.289 55.300 0.098 0.000 1.103 169 M CB -0.499 32.115 32.600 0.024 0.000 1.402 169 M HN 0.294 nan 8.290 nan 0.000 0.444 170 T N -0.170 114.450 114.554 0.111 0.000 2.866 170 T HA 0.011 4.362 4.350 0.002 0.000 0.250 170 T C 1.941 176.681 174.700 0.067 0.000 1.033 170 T CA 0.801 62.945 62.100 0.073 0.000 1.145 170 T CB 0.277 69.167 68.868 0.036 0.000 0.866 170 T HN 0.329 nan 8.240 nan 0.000 0.434 171 K N 1.090 121.532 120.400 0.070 0.000 2.186 171 K HA 0.338 4.659 4.320 0.002 0.000 0.202 171 K C 1.049 177.705 176.600 0.093 0.000 1.052 171 K CA 0.065 56.387 56.287 0.059 0.000 0.965 171 K CB 0.115 32.640 32.500 0.043 0.000 0.746 171 K HN 0.224 nan 8.250 nan 0.000 0.457 172 A N 1.501 124.417 122.820 0.161 0.000 2.407 172 A HA 0.211 4.533 4.320 0.002 0.000 0.248 172 A C -0.185 177.552 177.584 0.254 0.000 1.082 172 A CA -0.146 52.044 52.037 0.256 0.000 0.785 172 A CB 0.483 19.643 19.000 0.266 0.000 1.020 172 A HN 0.077 nan 8.150 nan 0.000 0.489 173 S N 1.233 117.084 115.700 0.250 0.000 2.475 173 S HA 0.610 5.081 4.470 0.002 0.000 0.281 173 S C -0.807 173.970 174.600 0.295 0.000 1.198 173 S CA -0.105 58.156 58.200 0.103 0.000 1.063 173 S CB 0.015 63.261 63.200 0.076 0.000 0.972 173 S HN 0.727 nan 8.310 nan 0.000 0.486 174 Y N 0.268 120.639 120.300 0.118 0.000 2.677 174 Y HA 0.694 5.246 4.550 0.002 0.000 0.334 174 Y C -1.346 174.545 175.900 -0.015 0.000 1.196 174 Y CA -1.471 56.722 58.100 0.155 0.000 1.059 174 Y CB 0.783 39.339 38.460 0.161 0.000 1.315 174 Y HN 0.520 nan 8.280 nan 0.000 0.455 175 I N 1.602 122.294 120.570 0.204 0.000 2.530 175 I HA 0.747 4.918 4.170 0.002 0.000 0.297 175 I C -0.858 175.361 176.117 0.170 0.000 1.011 175 I CA -0.250 61.059 61.300 0.014 0.000 1.107 175 I CB 2.028 39.886 38.000 -0.237 0.000 1.285 175 I HN 0.967 nan 8.210 nan 0.000 0.436 176 T N 6.909 121.587 114.554 0.205 0.000 2.812 176 T HA 0.487 4.838 4.350 0.002 0.000 0.294 176 T C -1.372 173.510 174.700 0.303 0.000 1.159 176 T CA -0.755 61.507 62.100 0.269 0.000 1.008 176 T CB 1.613 70.576 68.868 0.158 0.000 1.289 176 T HN 0.654 nan 8.240 nan 0.000 0.514 177 M N 1.874 121.593 119.600 0.197 0.000 2.326 177 M HA 0.694 5.176 4.480 0.002 0.000 0.306 177 M C -0.574 175.606 176.300 -0.199 0.000 1.054 177 M CA -0.467 54.824 55.300 -0.014 0.000 0.922 177 M CB 1.461 33.943 32.600 -0.196 0.000 1.632 177 M HN 0.755 nan 8.290 nan 0.000 0.436 178 G N 3.166 111.862 108.800 -0.173 0.000 2.448 178 G HA2 0.659 4.620 3.960 0.002 0.000 0.324 178 G HA3 0.659 4.620 3.960 0.002 0.000 0.324 178 G C -2.036 172.768 174.900 -0.160 0.000 1.203 178 G CA -0.302 44.669 45.100 -0.216 0.000 0.954 178 G HN 0.640 nan 8.290 nan 0.000 0.480 179 Y N 0.462 120.763 120.300 0.002 0.000 2.420 179 Y HA 0.256 4.808 4.550 0.003 0.000 0.334 179 Y C 1.503 177.403 175.900 -0.001 0.000 1.094 179 Y CA -1.534 56.567 58.100 0.003 0.000 1.126 179 Y CB 1.655 40.113 38.460 -0.004 0.000 1.217 179 Y HN 0.615 nan 8.280 nan 0.000 0.462 180 D N 0.559 121.056 120.400 0.163 0.000 2.219 180 D HA -0.100 4.542 4.640 0.002 0.000 0.205 180 D C -0.362 175.981 176.300 0.072 0.000 0.970 180 D CA 0.940 54.990 54.000 0.083 0.000 0.851 180 D CB 0.251 41.080 40.800 0.049 0.000 0.943 180 D HN 0.681 nan 8.370 nan 0.000 0.488 181 K N -0.606 119.844 120.400 0.084 0.000 2.557 181 K HA 0.297 4.619 4.320 0.002 0.000 0.261 181 K C -0.677 175.940 176.600 0.027 0.000 0.932 181 K CA -0.841 55.474 56.287 0.045 0.000 0.829 181 K CB 0.910 33.413 32.500 0.006 0.000 1.358 181 K HN -0.153 nan 8.250 nan 0.000 0.430 182 N N 0.484 119.203 118.700 0.032 0.000 2.230 182 N HA 0.173 4.914 4.740 0.002 0.000 0.202 182 N C -0.778 174.696 175.510 -0.060 0.000 1.119 182 N CA -0.206 52.840 53.050 -0.007 0.000 0.851 182 N CB 1.020 39.568 38.487 0.102 0.000 0.990 182 N HN 0.644 nan 8.380 nan 0.000 0.497 183 A N -0.366 122.423 122.820 -0.052 0.000 2.422 183 A HA 0.903 5.224 4.320 0.002 0.000 0.302 183 A C -1.212 176.339 177.584 -0.054 0.000 1.041 183 A CA -0.332 51.673 52.037 -0.054 0.000 0.708 183 A CB 1.588 20.570 19.000 -0.031 0.000 1.257 183 A HN 0.494 nan 8.150 nan 0.000 0.414 184 A N 1.679 124.464 122.820 -0.059 0.000 2.594 184 A HA 0.691 5.012 4.320 0.002 0.000 0.296 184 A C -0.906 176.651 177.584 -0.045 0.000 1.061 184 A CA -0.638 51.368 52.037 -0.051 0.000 0.689 184 A CB 0.853 19.815 19.000 -0.063 0.000 1.280 184 A HN 0.691 nan 8.150 nan 0.000 0.406 185 E N 0.496 120.676 120.200 -0.034 0.000 2.371 185 E HA 0.335 4.686 4.350 0.002 0.000 0.257 185 E C 0.194 176.776 176.600 -0.029 0.000 1.134 185 E CA -0.461 55.922 56.400 -0.029 0.000 0.919 185 E CB 0.917 30.604 29.700 -0.022 0.000 1.025 185 E HN 0.437 nan 8.360 nan 0.000 0.438 186 V N 1.435 121.335 119.914 -0.025 0.000 2.644 186 V HA 0.139 4.260 4.120 0.002 0.000 0.305 186 V C 1.588 177.670 176.094 -0.020 0.000 1.053 186 V CA 1.901 64.188 62.300 -0.022 0.000 1.186 186 V CB 0.082 31.895 31.823 -0.016 0.000 0.895 186 V HN 1.012 nan 8.190 nan 0.000 0.490 187 G N 3.403 112.190 108.800 -0.021 0.000 2.299 187 G HA2 -0.211 3.750 3.960 0.002 0.000 0.237 187 G HA3 -0.211 3.750 3.960 0.002 0.000 0.237 187 G C 0.172 175.056 174.900 -0.026 0.000 1.027 187 G CA 0.214 45.301 45.100 -0.021 0.000 0.619 187 G HN 0.662 nan 8.290 nan 0.000 0.513 188 E N 0.074 120.257 120.200 -0.029 0.000 2.392 188 E HA 0.519 4.870 4.350 0.002 0.000 0.259 188 E C -0.009 176.566 176.600 -0.042 0.000 1.108 188 E CA -0.076 56.304 56.400 -0.033 0.000 0.916 188 E CB 0.988 30.668 29.700 -0.033 0.000 0.989 188 E HN 0.395 nan 8.360 nan 0.000 0.432 189 I N 2.615 123.158 120.570 -0.045 0.000 2.362 189 I HA 0.261 4.433 4.170 0.002 0.000 0.289 189 I C -0.235 175.851 176.117 -0.051 0.000 0.994 189 I CA -0.430 60.835 61.300 -0.057 0.000 1.158 189 I CB 1.068 39.028 38.000 -0.068 0.000 1.315 189 I HN 0.262 nan 8.210 nan 0.000 0.451 190 I N 6.672 127.211 120.570 -0.050 0.000 2.342 190 I HA 0.219 4.390 4.170 0.002 0.000 0.291 190 I C 0.116 176.229 176.117 -0.008 0.000 1.010 190 I CA -0.593 60.684 61.300 -0.039 0.000 1.308 190 I CB 0.702 38.637 38.000 -0.108 0.000 1.400 190 I HN 0.432 nan 8.210 nan 0.000 0.488 191 K N 6.071 126.482 120.400 0.018 0.000 2.262 191 K HA 0.570 4.892 4.320 0.002 0.000 0.282 191 K C -0.431 176.236 176.600 0.113 0.000 1.066 191 K CA -0.422 55.877 56.287 0.019 0.000 0.901 191 K CB 1.405 33.911 32.500 0.010 0.000 1.089 191 K HN 0.664 nan 8.250 nan 0.000 0.476 192 A N 3.065 125.951 122.820 0.110 0.000 2.256 192 A HA 0.306 4.628 4.320 0.002 0.000 0.317 192 A C -0.383 177.245 177.584 0.074 0.000 1.318 192 A CA -0.562 51.600 52.037 0.208 0.000 0.894 192 A CB 0.581 19.799 19.000 0.363 0.000 1.165 192 A HN 0.565 nan 8.150 nan 0.000 0.525 193 T N 2.676 117.259 114.554 0.048 0.000 2.743 193 T HA 0.409 4.761 4.350 0.002 0.000 0.292 193 T C 0.070 174.779 174.700 0.015 0.000 0.972 193 T CA -0.219 61.892 62.100 0.019 0.000 0.967 193 T CB 0.932 69.808 68.868 0.013 0.000 0.926 193 T HN 0.382 nan 8.240 nan 0.000 0.459 194 V N 5.882 125.804 119.914 0.014 0.000 2.530 194 V HA 0.455 4.576 4.120 0.002 0.000 0.282 194 V C 0.302 176.367 176.094 -0.047 0.000 1.048 194 V CA -0.278 62.038 62.300 0.028 0.000 0.997 194 V CB 0.327 32.145 31.823 -0.008 0.000 0.987 194 V HN 0.880 nan 8.190 nan 0.000 0.477 195 K N 5.468 125.846 120.400 -0.036 0.000 2.556 195 K HA 0.794 5.116 4.320 0.002 0.000 0.274 195 K C -1.205 175.308 176.600 -0.144 0.000 0.966 195 K CA -0.953 55.277 56.287 -0.094 0.000 0.865 195 K CB 2.670 35.146 32.500 -0.039 0.000 1.444 195 K HN 0.579 nan 8.250 nan 0.000 0.433 196 I N -1.574 118.832 120.570 -0.274 0.000 2.846 196 I HA 0.620 4.792 4.170 0.002 0.000 0.307 196 I C -1.454 174.381 176.117 -0.470 0.000 1.053 196 I CA -0.908 60.145 61.300 -0.413 0.000 1.050 196 I CB 2.312 39.943 38.000 -0.615 0.000 1.239 196 I HN 0.726 nan 8.210 nan 0.000 0.439 197 N N 2.314 120.595 118.700 -0.697 0.000 2.371 197 N HA 0.350 5.092 4.740 0.002 0.000 0.291 197 N C -1.347 173.876 175.510 -0.478 0.000 1.053 197 N CA -0.630 52.025 53.050 -0.659 0.000 0.870 197 N CB 1.344 39.171 38.487 -1.100 0.000 1.503 197 N HN 0.701 nan 8.380 nan 0.000 0.485 198 K N 2.124 122.349 120.400 -0.290 0.000 3.148 198 K HA -0.138 4.184 4.320 0.002 0.000 0.267 198 K C -0.691 175.806 176.600 -0.171 0.000 0.996 198 K CA 0.512 56.689 56.287 -0.184 0.000 0.737 198 K CB -1.127 31.299 32.500 -0.122 0.000 1.308 198 K HN 0.472 nan 8.250 nan 0.000 0.470 199 I N 1.653 122.095 120.570 -0.213 0.000 2.304 199 I HA 0.055 4.227 4.170 0.002 0.000 0.291 199 I C 0.994 177.049 176.117 -0.103 0.000 1.018 199 I CA -0.013 61.183 61.300 -0.173 0.000 1.260 199 I CB 0.982 38.817 38.000 -0.276 0.000 1.390 199 I HN 0.021 nan 8.210 nan 0.000 0.475 200 T N 7.218 121.719 114.554 -0.090 0.000 2.817 200 T HA 0.039 4.391 4.350 0.002 0.000 0.295 200 T C 0.874 175.442 174.700 -0.219 0.000 0.958 200 T CA 0.062 62.083 62.100 -0.131 0.000 1.157 200 T CB -0.189 68.629 68.868 -0.083 0.000 0.898 200 T HN 0.536 nan 8.240 nan 0.000 0.536 201 N N 0.894 119.333 118.700 -0.435 0.000 2.725 201 N HA -0.186 4.555 4.740 0.002 0.000 0.249 201 N C -0.286 174.932 175.510 -0.487 0.000 1.103 201 N CA 0.360 52.852 53.050 -0.930 0.000 0.707 201 N CB -1.722 35.931 38.487 -1.390 0.000 1.043 201 N HN 0.706 nan 8.380 nan 0.000 0.553 202 F N 1.650 121.438 119.950 -0.271 0.000 2.608 202 F HA 0.106 4.635 4.527 0.002 0.000 0.380 202 F C 1.602 177.494 175.800 0.154 0.000 1.083 202 F CA 0.975 58.937 58.000 -0.063 0.000 1.266 202 F CB 0.635 39.593 39.000 -0.071 0.000 1.076 202 F HN 0.160 nan 8.300 nan 0.000 0.574 203 S N 2.897 118.224 115.700 -0.622 0.000 2.728 203 S HA 0.593 5.064 4.470 0.002 0.000 0.257 203 S C 0.202 174.383 174.600 -0.698 0.000 1.060 203 S CA 0.116 58.117 58.200 -0.333 0.000 1.126 203 S CB 0.033 63.323 63.200 0.150 0.000 1.099 203 S HN 1.301 nan 8.310 nan 0.000 0.617 204 G N 0.622 108.747 108.800 -1.125 0.000 2.355 204 G HA2 0.467 4.428 3.960 0.002 0.000 0.296 204 G HA3 0.467 4.428 3.960 0.002 0.000 0.296 204 G C -1.729 173.171 174.900 -0.000 0.000 1.507 204 G CA -0.460 44.328 45.100 -0.519 0.000 0.823 204 G HN 0.766 nan 8.290 nan 0.000 0.569 205 Y N -1.276 119.122 120.300 0.164 0.000 2.576 205 Y HA 0.877 5.429 4.550 0.002 0.000 0.346 205 Y C -0.591 175.441 175.900 0.220 0.000 1.018 205 Y CA -1.362 56.888 58.100 0.250 0.000 1.050 205 Y CB 2.127 40.749 38.460 0.271 0.000 1.280 205 Y HN 0.707 nan 8.280 nan 0.000 0.474 206 Q N 2.662 122.663 119.800 0.335 0.000 2.305 206 Q HA 0.705 5.046 4.340 0.002 0.000 0.271 206 Q C -1.994 174.236 176.000 0.383 0.000 1.046 206 Q CA -1.073 54.907 55.803 0.296 0.000 0.798 206 Q CB 2.777 31.633 28.738 0.197 0.000 1.286 206 Q HN 0.996 nan 8.270 nan 0.000 0.435 207 V N 0.801 120.986 119.914 0.452 0.000 2.876 207 V HA 0.710 4.832 4.120 0.002 0.000 0.312 207 V C -1.288 175.020 176.094 0.356 0.000 1.085 207 V CA -0.958 61.566 62.300 0.373 0.000 0.945 207 V CB 2.033 34.111 31.823 0.426 0.000 1.017 207 V HN 0.853 nan 8.190 nan 0.000 0.428 208 N N 2.191 121.094 118.700 0.339 0.000 2.407 208 N HA 0.731 5.473 4.740 0.002 0.000 0.277 208 N C -1.290 174.403 175.510 0.305 0.000 0.995 208 N CA -0.484 52.737 53.050 0.286 0.000 0.903 208 N CB 1.437 40.050 38.487 0.210 0.000 1.218 208 N HN 0.867 nan 8.380 nan 0.000 0.487 209 I N 1.947 122.675 120.570 0.262 0.000 2.465 209 I HA 0.346 4.518 4.170 0.002 0.000 0.291 209 I C -0.477 175.768 176.117 0.213 0.000 1.014 209 I CA -0.981 60.438 61.300 0.199 0.000 1.093 209 I CB 1.911 40.028 38.000 0.195 0.000 1.267 209 I HN 0.340 nan 8.210 nan 0.000 0.431 210 K N 6.720 127.203 120.400 0.138 0.000 2.274 210 K HA 0.553 4.874 4.320 0.002 0.000 0.262 210 K C -1.459 175.199 176.600 0.097 0.000 0.961 210 K CA -0.412 55.925 56.287 0.084 0.000 0.833 210 K CB 0.910 33.425 32.500 0.025 0.000 1.102 210 K HN 0.466 nan 8.250 nan 0.000 0.436 211 Y N -0.502 119.762 120.300 -0.059 0.000 2.638 211 Y HA 0.543 5.094 4.550 0.002 0.000 0.339 211 Y C -0.839 175.013 175.900 -0.080 0.000 1.084 211 Y CA -1.432 56.580 58.100 -0.146 0.000 1.068 211 Y CB 1.214 39.502 38.460 -0.288 0.000 1.294 211 Y HN 0.435 nan 8.280 nan 0.000 0.480 212 D N 3.252 123.630 120.400 -0.037 0.000 2.380 212 D HA 0.258 4.899 4.640 0.002 0.000 0.230 212 D C -1.922 174.380 176.300 0.003 0.000 1.154 212 D CA -2.710 51.245 54.000 -0.074 0.000 0.859 212 D CB 1.485 42.263 40.800 -0.036 0.000 1.045 212 D HN 0.441 nan 8.370 nan 0.000 0.495 213 P HA -0.040 nan 4.420 nan 0.000 0.245 213 P C 0.980 178.319 177.300 0.065 0.000 1.212 213 P CA 0.554 63.681 63.100 0.044 0.000 0.774 213 P CB 0.033 31.682 31.700 -0.085 0.000 0.999 214 T N -4.274 110.293 114.554 0.022 0.000 3.067 214 T HA 0.089 4.440 4.350 0.002 0.000 0.257 214 T C 1.515 176.228 174.700 0.021 0.000 1.105 214 T CA 0.410 62.521 62.100 0.019 0.000 1.104 214 T CB -0.630 68.238 68.868 0.000 0.000 0.925 214 T HN -0.100 nan 8.240 nan 0.000 0.498 215 V N 0.142 120.073 119.914 0.028 0.000 3.151 215 V HA 0.472 4.594 4.120 0.002 0.000 0.241 215 V C 0.608 176.714 176.094 0.020 0.000 1.173 215 V CA 0.186 62.492 62.300 0.010 0.000 1.154 215 V CB 0.131 31.946 31.823 -0.014 0.000 0.898 215 V HN 0.384 nan 8.190 nan 0.000 0.473 216 L N 0.656 121.923 121.223 0.074 0.000 2.381 216 L HA 0.598 4.940 4.340 0.002 0.000 0.268 216 L C -0.695 176.285 176.870 0.184 0.000 0.997 216 L CA -0.241 54.648 54.840 0.083 0.000 0.818 216 L CB 2.238 44.286 42.059 -0.018 0.000 1.310 216 L HN 0.151 nan 8.230 nan 0.000 0.416 217 Q N 1.850 121.709 119.800 0.099 0.000 2.333 217 Q HA 0.648 4.990 4.340 0.002 0.000 0.267 217 Q C -0.805 175.127 176.000 -0.114 0.000 1.012 217 Q CA -0.752 55.093 55.803 0.069 0.000 0.824 217 Q CB 2.209 30.965 28.738 0.030 0.000 1.290 217 Q HN 0.768 nan 8.270 nan 0.000 0.449 218 A N 3.434 126.102 122.820 -0.253 0.000 2.451 218 A HA 0.471 4.793 4.320 0.002 0.000 0.266 218 A C -0.193 176.977 177.584 -0.690 0.000 1.119 218 A CA -0.121 51.504 52.037 -0.686 0.000 0.786 218 A CB -0.135 18.490 19.000 -0.626 0.000 1.061 218 A HN 0.645 nan 8.150 nan 0.000 0.503 219 V N 1.141 120.511 119.914 -0.907 0.000 3.130 219 V HA 0.534 4.656 4.120 0.002 0.000 0.310 219 V C -0.013 175.704 176.094 -0.628 0.000 1.158 219 V CA -1.407 60.542 62.300 -0.585 0.000 1.029 219 V CB 1.803 33.462 31.823 -0.273 0.000 1.057 219 V HN 0.833 nan 8.190 nan 0.000 0.436 220 N N 3.399 122.029 118.700 -0.116 0.000 2.440 220 N HA 0.175 4.917 4.740 0.002 0.000 0.265 220 N C -1.442 174.021 175.510 -0.078 0.000 1.239 220 N CA -0.975 52.106 53.050 0.051 0.000 0.909 220 N CB 1.600 40.155 38.487 0.115 0.000 1.066 220 N HN 0.646 nan 8.380 nan 0.000 0.474 221 P HA -0.085 nan 4.420 nan 0.000 0.226 221 P C 0.779 178.048 177.300 -0.051 0.000 1.153 221 P CA 1.151 64.191 63.100 -0.101 0.000 0.777 221 P CB 0.501 32.148 31.700 -0.088 0.000 0.794 222 K N 0.044 120.429 120.400 -0.024 0.000 2.214 222 K HA 0.007 4.328 4.320 0.002 0.000 0.201 222 K C 1.932 178.525 176.600 -0.012 0.000 1.049 222 K CA 1.433 57.713 56.287 -0.013 0.000 0.978 222 K CB 0.063 32.563 32.500 -0.001 0.000 0.842 222 K HN 0.085 nan 8.250 nan 0.000 0.474 223 T N -3.675 110.875 114.554 -0.006 0.000 3.037 223 T HA 0.197 4.548 4.350 0.002 0.000 0.251 223 T C 1.324 176.018 174.700 -0.010 0.000 1.079 223 T CA 0.590 62.688 62.100 -0.002 0.000 1.067 223 T CB 0.554 69.428 68.868 0.011 0.000 0.948 223 T HN 0.335 nan 8.240 nan 0.000 0.496 224 G N 1.134 109.918 108.800 -0.027 0.000 2.189 224 G HA2 -0.248 3.713 3.960 0.002 0.000 0.267 224 G HA3 -0.248 3.713 3.960 0.002 0.000 0.267 224 G C 0.123 175.007 174.900 -0.027 0.000 0.975 224 G CA 0.122 45.197 45.100 -0.042 0.000 0.644 224 G HN 0.736 nan 8.290 nan 0.000 0.537 225 V N 1.436 121.352 119.914 0.003 0.000 2.572 225 V HA 0.526 4.647 4.120 0.002 0.000 0.291 225 V C 1.280 177.405 176.094 0.051 0.000 1.039 225 V CA -0.062 62.256 62.300 0.029 0.000 1.055 225 V CB 1.019 32.870 31.823 0.046 0.000 0.969 225 V HN 1.145 nan 8.190 nan 0.000 0.482 226 A N 5.474 128.323 122.820 0.049 0.000 2.511 226 A HA 0.324 4.646 4.320 0.002 0.000 0.242 226 A C -0.287 177.412 177.584 0.192 0.000 1.069 226 A CA -0.083 51.993 52.037 0.066 0.000 0.763 226 A CB -0.199 18.836 19.000 0.059 0.000 1.001 226 A HN 0.623 nan 8.150 nan 0.000 0.498 227 Y N 1.320 121.605 120.300 -0.025 0.000 2.411 227 Y HA 0.292 4.843 4.550 0.002 0.000 0.333 227 Y C 1.680 177.611 175.900 0.052 0.000 1.186 227 Y CA 0.117 58.215 58.100 -0.003 0.000 1.381 227 Y CB 0.596 39.017 38.460 -0.065 0.000 1.273 227 Y HN 0.863 nan 8.280 nan 0.000 0.546 228 T N -1.332 113.339 114.554 0.195 0.000 2.884 228 T HA 0.226 4.577 4.350 0.002 0.000 0.277 228 T C 0.903 175.738 174.700 0.226 0.000 0.976 228 T CA -0.874 61.320 62.100 0.156 0.000 0.956 228 T CB 0.710 69.629 68.868 0.085 0.000 1.113 228 T HN 0.442 nan 8.240 nan 0.000 0.554 229 N N 0.458 119.261 118.700 0.172 0.000 2.571 229 N HA 0.013 4.754 4.740 0.002 0.000 0.189 229 N C 1.167 176.682 175.510 0.010 0.000 1.154 229 N CA 0.828 53.981 53.050 0.172 0.000 0.907 229 N CB -0.148 38.400 38.487 0.101 0.000 0.977 229 N HN 0.764 nan 8.380 nan 0.000 0.449 230 S N -2.470 113.233 115.700 0.005 0.000 2.819 230 S HA 0.258 4.730 4.470 0.002 0.000 0.249 230 S C 0.297 174.848 174.600 -0.083 0.000 1.030 230 S CA -0.666 57.471 58.200 -0.105 0.000 1.052 230 S CB 0.247 63.407 63.200 -0.067 0.000 1.017 230 S HN -0.144 nan 8.310 nan 0.000 0.576 231 S N 2.492 118.183 115.700 -0.015 0.000 2.549 231 S HA 0.318 4.789 4.470 0.002 0.000 0.286 231 S C 0.203 174.690 174.600 -0.188 0.000 1.314 231 S CA -0.280 57.794 58.200 -0.211 0.000 1.062 231 S CB 0.150 62.967 63.200 -0.638 0.000 0.865 231 S HN 0.485 nan 8.310 nan 0.000 0.498 232 L N 5.564 126.665 121.223 -0.203 0.000 2.371 232 L HA 0.367 4.708 4.340 0.002 0.000 0.272 232 L C -1.650 175.124 176.870 -0.159 0.000 1.124 232 L CA -1.817 52.954 54.840 -0.115 0.000 0.816 232 L CB 0.100 42.123 42.059 -0.062 0.000 1.129 232 L HN 0.412 nan 8.230 nan 0.000 0.448 233 P HA 0.129 nan 4.420 nan 0.000 0.276 233 P C -0.636 176.709 177.300 0.075 0.000 1.252 233 P CA -0.476 62.673 63.100 0.083 0.000 0.802 233 P CB 0.581 32.381 31.700 0.167 0.000 1.035 234 T N 1.085 115.696 114.554 0.095 0.000 2.884 234 T HA 0.179 4.530 4.350 0.002 0.000 0.298 234 T C 0.650 175.391 174.700 0.067 0.000 0.998 234 T CA 0.113 62.253 62.100 0.066 0.000 1.124 234 T CB -0.040 68.862 68.868 0.056 0.000 0.931 234 T HN 0.278 nan 8.240 nan 0.000 0.531 235 S N 1.381 117.116 115.700 0.058 0.000 2.600 235 S HA 0.541 5.012 4.470 0.002 0.000 0.265 235 S C 0.996 175.627 174.600 0.051 0.000 1.325 235 S CA -0.639 57.600 58.200 0.065 0.000 1.002 235 S CB 0.877 64.110 63.200 0.055 0.000 0.921 235 S HN 0.890 nan 8.310 nan 0.000 0.554 236 G N 0.139 108.971 108.800 0.053 0.000 2.990 236 G HA2 0.378 4.340 3.960 0.002 0.000 0.208 236 G HA3 0.378 4.340 3.960 0.002 0.000 0.208 236 G C 0.133 175.057 174.900 0.039 0.000 1.334 236 G CA -0.501 44.620 45.100 0.036 0.000 1.024 236 G HN 0.668 nan 8.290 nan 0.000 0.574 237 E N -0.919 119.300 120.200 0.032 0.000 2.152 237 E HA 0.059 4.410 4.350 0.002 0.000 0.192 237 E C 0.669 177.308 176.600 0.065 0.000 0.983 237 E CA 0.366 56.790 56.400 0.040 0.000 0.818 237 E CB -0.032 29.684 29.700 0.027 0.000 0.758 237 E HN 0.159 nan 8.360 nan 0.000 0.467 238 L N 0.595 121.859 121.223 0.068 0.000 2.399 238 L HA 0.243 4.585 4.340 0.002 0.000 0.265 238 L C 0.644 177.559 176.870 0.075 0.000 1.089 238 L CA -0.505 54.399 54.840 0.108 0.000 0.802 238 L CB 0.784 42.921 42.059 0.130 0.000 1.180 238 L HN 0.178 nan 8.230 nan 0.000 0.454 239 L N 0.689 121.906 121.223 -0.011 0.000 4.089 239 L HA -0.190 4.152 4.340 0.002 0.000 0.408 239 L C 0.623 177.476 176.870 -0.028 0.000 1.184 239 L CA 0.128 54.753 54.840 -0.358 0.000 0.947 239 L CB -1.759 40.113 42.059 -0.312 0.000 2.066 239 L HN 0.655 nan 8.230 nan 0.000 0.851 240 V N -4.848 115.153 119.914 0.144 0.000 3.380 240 V HA 0.277 4.398 4.120 0.002 0.000 0.307 240 V C 1.208 177.372 176.094 0.116 0.000 1.434 240 V CA 0.523 62.896 62.300 0.123 0.000 1.075 240 V CB 1.243 33.108 31.823 0.070 0.000 0.954 240 V HN 0.344 nan 8.190 nan 0.000 0.444 241 S N 1.771 117.572 115.700 0.168 0.000 2.465 241 S HA 0.135 4.607 4.470 0.002 0.000 0.280 241 S C 1.252 175.742 174.600 -0.184 0.000 1.232 241 S CA -0.188 57.938 58.200 -0.124 0.000 1.066 241 S CB 0.483 63.402 63.200 -0.469 0.000 0.929 241 S HN 0.573 nan 8.310 nan 0.000 0.494 242 E N 3.896 124.001 120.200 -0.158 0.000 2.118 242 E HA -0.151 4.201 4.350 0.002 0.000 0.195 242 E C 1.063 177.555 176.600 -0.180 0.000 0.992 242 E CA 1.205 57.535 56.400 -0.116 0.000 0.804 242 E CB -0.229 29.420 29.700 -0.085 0.000 0.741 242 E HN 0.742 nan 8.360 nan 0.000 0.458 243 D N -0.045 120.161 120.400 -0.323 0.000 2.265 243 D HA -0.151 4.490 4.640 0.002 0.000 0.208 243 D C 1.102 177.282 176.300 -0.200 0.000 0.977 243 D CA 0.885 54.703 54.000 -0.302 0.000 0.871 243 D CB -0.141 40.416 40.800 -0.405 0.000 0.925 243 D HN 0.319 nan 8.370 nan 0.000 0.485 244 Y N -0.471 119.636 120.300 -0.323 0.000 2.458 244 Y HA 0.375 4.927 4.550 0.003 0.000 0.256 244 Y C 1.564 177.310 175.900 -0.256 0.000 1.159 244 Y CA -0.672 57.127 58.100 -0.501 0.000 1.261 244 Y CB -0.178 37.481 38.460 -1.335 0.000 1.119 244 Y HN -0.106 nan 8.280 nan 0.000 0.524 245 G N 2.132 110.938 108.800 0.010 0.000 2.353 245 G HA2 -0.213 3.748 3.960 0.002 0.000 0.294 245 G HA3 -0.213 3.748 3.960 0.002 0.000 0.294 245 G C -2.551 172.433 174.900 0.140 0.000 1.077 245 G CA -0.580 44.555 45.100 0.057 0.000 1.098 245 G HN 0.144 nan 8.290 nan 0.000 0.511 246 P HA 0.459 nan 4.420 nan 0.000 0.271 246 P C 0.295 177.613 177.300 0.030 0.000 1.216 246 P CA 0.059 63.248 63.100 0.148 0.000 0.771 246 P CB 1.274 33.055 31.700 0.135 0.000 0.864 247 I N 2.372 122.927 120.570 -0.025 0.000 2.608 247 I HA 0.493 4.665 4.170 0.002 0.000 0.295 247 I C -0.120 175.947 176.117 -0.083 0.000 1.049 247 I CA -1.128 60.143 61.300 -0.049 0.000 1.063 247 I CB 2.570 40.535 38.000 -0.057 0.000 1.248 247 I HN 0.101 nan 8.210 nan 0.000 0.424 248 V N 5.624 125.497 119.914 -0.068 0.000 2.925 248 V HA 0.588 4.710 4.120 0.002 0.000 0.311 248 V C -1.443 174.613 176.094 -0.063 0.000 1.104 248 V CA -0.071 62.184 62.300 -0.076 0.000 0.954 248 V CB 2.257 34.057 31.823 -0.038 0.000 1.022 248 V HN 0.902 nan 8.190 nan 0.000 0.427 249 Q N 2.892 122.652 119.800 -0.066 0.000 2.353 249 Q HA 0.690 5.031 4.340 0.002 0.000 0.275 249 Q C -0.961 175.005 176.000 -0.057 0.000 1.029 249 Q CA -0.359 55.404 55.803 -0.065 0.000 0.848 249 Q CB 2.352 31.047 28.738 -0.072 0.000 1.390 249 Q HN 1.069 nan 8.270 nan 0.000 0.401 250 G N 0.896 109.630 108.800 -0.110 0.000 2.513 250 G HA2 0.608 4.570 3.960 0.002 0.000 0.317 250 G HA3 0.608 4.570 3.960 0.002 0.000 0.317 250 G C -1.360 173.227 174.900 -0.520 0.000 1.277 250 G CA -0.353 44.597 45.100 -0.249 0.000 0.955 250 G HN 0.361 nan 8.290 nan 0.000 0.484 251 V N 4.558 124.122 119.914 -0.583 0.000 2.445 251 V HA 0.378 4.500 4.120 0.002 0.000 0.283 251 V C -0.839 175.078 176.094 -0.295 0.000 1.014 251 V CA -0.896 61.172 62.300 -0.386 0.000 0.852 251 V CB 0.688 32.428 31.823 -0.138 0.000 1.021 251 V HN 0.789 nan 8.190 nan 0.000 0.435 252 H N 2.808 121.923 119.070 0.076 0.000 2.676 252 H HA 0.632 5.190 4.556 0.002 0.000 0.352 252 H C -0.592 174.790 175.328 0.090 0.000 1.193 252 H CA -1.200 54.914 56.048 0.112 0.000 1.243 252 H CB 2.228 32.086 29.762 0.159 0.000 1.751 252 H HN 0.397 nan 8.280 nan 0.000 0.567 253 K N 1.805 122.347 120.400 0.237 0.000 2.753 253 K HA 0.206 4.527 4.320 0.002 0.000 0.185 253 K C 0.699 177.375 176.600 0.126 0.000 1.071 253 K CA -0.319 56.050 56.287 0.136 0.000 0.999 253 K CB 1.127 33.673 32.500 0.078 0.000 1.244 253 K HN 0.295 nan 8.250 nan 0.000 0.594 254 I N 1.085 121.757 120.570 0.170 0.000 2.264 254 I HA -0.274 3.897 4.170 0.002 0.000 0.248 254 I C 2.401 178.564 176.117 0.077 0.000 1.111 254 I CA 1.779 63.185 61.300 0.178 0.000 1.382 254 I CB -1.139 36.984 38.000 0.205 0.000 1.060 254 I HN 0.435 nan 8.210 nan 0.000 0.418 255 S N 0.166 115.897 115.700 0.053 0.000 2.447 255 S HA -0.125 4.347 4.470 0.002 0.000 0.233 255 S C 1.474 176.056 174.600 -0.031 0.000 1.006 255 S CA 0.853 59.063 58.200 0.017 0.000 0.957 255 S CB -0.373 62.841 63.200 0.023 0.000 0.773 255 S HN 0.588 nan 8.310 nan 0.000 0.507 256 E N 0.570 120.739 120.200 -0.051 0.000 2.498 256 E HA 0.297 4.648 4.350 0.002 0.000 0.203 256 E C 0.758 177.229 176.600 -0.215 0.000 1.013 256 E CA 0.038 56.383 56.400 -0.093 0.000 0.927 256 E CB 0.290 29.962 29.700 -0.047 0.000 1.012 256 E HN 0.640 nan 8.360 nan 0.000 0.482 257 G N 2.392 110.974 108.800 -0.363 0.000 2.314 257 G HA2 -0.274 3.687 3.960 0.002 0.000 0.292 257 G HA3 -0.274 3.687 3.960 0.002 0.000 0.292 257 G C -0.067 174.476 174.900 -0.594 0.000 1.059 257 G CA 0.216 44.712 45.100 -1.007 0.000 0.982 257 G HN 0.231 nan 8.290 nan 0.000 0.505 258 I N 0.083 120.581 120.570 -0.120 0.000 2.418 258 I HA 0.465 4.637 4.170 0.002 0.000 0.287 258 I C 0.397 176.684 176.117 0.283 0.000 1.008 258 I CA -0.927 60.434 61.300 0.102 0.000 1.104 258 I CB 1.601 39.650 38.000 0.082 0.000 1.264 258 I HN -0.029 nan 8.210 nan 0.000 0.438 259 L N 6.201 127.634 121.223 0.350 0.000 2.317 259 L HA 0.534 4.876 4.340 0.002 0.000 0.281 259 L C -0.210 176.910 176.870 0.416 0.000 1.024 259 L CA -0.522 54.543 54.840 0.376 0.000 0.810 259 L CB 1.466 43.646 42.059 0.201 0.000 1.240 259 L HN 0.587 nan 8.230 nan 0.000 0.427 260 N N 4.121 123.152 118.700 0.550 0.000 2.448 260 N HA 0.547 5.289 4.740 0.002 0.000 0.279 260 N C -1.672 174.030 175.510 0.321 0.000 1.025 260 N CA -0.361 52.891 53.050 0.336 0.000 0.898 260 N CB 1.767 40.377 38.487 0.205 0.000 1.303 260 N HN 0.499 nan 8.380 nan 0.000 0.495 261 L N 1.557 122.982 121.223 0.338 0.000 2.365 261 L HA 0.550 4.891 4.340 0.002 0.000 0.273 261 L C -0.270 176.735 176.870 0.224 0.000 1.000 261 L CA -0.601 54.434 54.840 0.325 0.000 0.819 261 L CB 2.111 44.445 42.059 0.458 0.000 1.284 261 L HN 0.360 nan 8.230 nan 0.000 0.418 262 S N 2.031 117.716 115.700 -0.024 0.000 2.547 262 S HA 0.696 5.167 4.470 0.002 0.000 0.281 262 S C -1.064 173.250 174.600 -0.475 0.000 1.118 262 S CA -0.752 57.253 58.200 -0.324 0.000 0.947 262 S CB 2.534 65.652 63.200 -0.138 0.000 1.053 262 S HN 0.571 nan 8.310 nan 0.000 0.482 263 R N 1.377 121.373 120.500 -0.840 0.000 2.548 263 R HA 0.665 5.006 4.340 0.002 0.000 0.280 263 R C -1.693 174.346 176.300 -0.434 0.000 1.061 263 R CA -0.171 55.633 56.100 -0.495 0.000 0.915 263 R CB 1.489 31.603 30.300 -0.310 0.000 1.210 263 R HN 0.659 nan 8.270 nan 0.000 0.442 264 S N 2.198 117.716 115.700 -0.303 0.000 2.546 264 S HA 0.419 4.891 4.470 0.002 0.000 0.274 264 S C -1.577 172.910 174.600 -0.188 0.000 1.121 264 S CA -0.552 57.470 58.200 -0.296 0.000 0.887 264 S CB 0.837 63.861 63.200 -0.293 0.000 1.094 264 S HN 0.393 nan 8.310 nan 0.000 0.474 265 Y N 2.075 122.269 120.300 -0.177 0.000 2.497 265 Y HA 0.173 4.724 4.550 0.002 0.000 0.334 265 Y C 2.110 177.941 175.900 -0.115 0.000 1.199 265 Y CA -0.119 57.899 58.100 -0.137 0.000 1.425 265 Y CB 0.481 38.820 38.460 -0.203 0.000 1.291 265 Y HN 0.845 nan 8.280 nan 0.000 0.562 266 T N -1.820 112.795 114.554 0.101 0.000 3.018 266 T HA 0.304 4.655 4.350 0.002 0.000 0.246 266 T C 0.958 175.666 174.700 0.013 0.000 1.026 266 T CA 0.333 62.444 62.100 0.018 0.000 1.081 266 T CB -0.075 68.790 68.868 -0.006 0.000 0.970 266 T HN 0.541 nan 8.240 nan 0.000 0.475 267 A N 1.930 124.762 122.820 0.020 0.000 3.091 267 A HA 0.614 4.936 4.320 0.002 0.000 0.264 267 A C 1.390 178.963 177.584 -0.018 0.000 1.673 267 A CA -0.428 51.610 52.037 0.002 0.000 1.362 267 A CB -1.081 17.931 19.000 0.020 0.000 1.137 267 A HN 0.551 nan 8.150 nan 0.000 0.617 268 L N -0.234 120.979 121.223 -0.017 0.000 2.156 268 L HA -0.135 4.207 4.340 0.002 0.000 0.208 268 L C 2.491 179.266 176.870 -0.158 0.000 1.095 268 L CA 1.431 56.256 54.840 -0.025 0.000 0.770 268 L CB -0.261 41.796 42.059 -0.003 0.000 0.914 268 L HN 0.792 nan 8.230 nan 0.000 0.439 269 E N 0.491 120.610 120.200 -0.136 0.000 2.051 269 E HA -0.198 4.153 4.350 0.002 0.000 0.192 269 E C 2.233 178.717 176.600 -0.193 0.000 0.991 269 E CA 1.537 57.832 56.400 -0.175 0.000 0.799 269 E CB 0.145 29.782 29.700 -0.105 0.000 0.748 269 E HN 0.256 nan 8.360 nan 0.000 0.449 270 V N 0.834 120.682 119.914 -0.110 0.000 2.343 270 V HA -0.248 3.873 4.120 0.002 0.000 0.247 270 V C 2.200 178.204 176.094 -0.150 0.000 1.051 270 V CA 1.903 64.172 62.300 -0.052 0.000 1.036 270 V CB -0.750 31.119 31.823 0.078 0.000 0.654 270 V HN 0.413 nan 8.190 nan 0.000 0.451 271 Y N 1.599 121.562 120.300 -0.563 0.000 2.114 271 Y HA -0.195 4.357 4.550 0.002 0.000 0.284 271 Y C 2.706 178.194 175.900 -0.687 0.000 1.143 271 Y CA 1.602 59.097 58.100 -1.009 0.000 1.135 271 Y CB -0.591 37.335 38.460 -0.890 0.000 0.980 271 Y HN 0.134 nan 8.280 nan 0.000 0.499 272 R N -0.091 119.835 120.500 -0.957 0.000 2.103 272 R HA -0.195 4.147 4.340 0.002 0.000 0.242 272 R C 2.409 178.211 176.300 -0.830 0.000 1.142 272 R CA 1.403 56.549 56.100 -1.590 0.000 0.960 272 R CB -0.734 28.758 30.300 -1.348 0.000 0.858 272 R HN 0.416 nan 8.270 nan 0.000 0.439 273 A N 0.982 123.530 122.820 -0.453 0.000 2.067 273 A HA -0.150 4.171 4.320 0.002 0.000 0.219 273 A C 2.178 179.681 177.584 -0.135 0.000 1.158 273 A CA 1.609 53.505 52.037 -0.236 0.000 0.661 273 A CB -0.435 18.479 19.000 -0.143 0.000 0.801 273 A HN 0.454 nan 8.150 nan 0.000 0.452 274 S N -0.355 115.278 115.700 -0.111 0.000 2.423 274 S HA -0.146 4.326 4.470 0.002 0.000 0.231 274 S C 0.698 175.326 174.600 0.047 0.000 1.014 274 S CA 1.076 59.298 58.200 0.037 0.000 0.965 274 S CB -0.538 62.771 63.200 0.182 0.000 0.785 274 S HN 0.649 nan 8.310 nan 0.000 0.495 275 E N 0.124 120.327 120.200 0.004 0.000 2.539 275 E HA -0.168 4.184 4.350 0.002 0.000 0.253 275 E C -0.303 176.407 176.600 0.183 0.000 1.145 275 E CA 0.723 57.197 56.400 0.124 0.000 0.738 275 E CB -2.008 27.730 29.700 0.063 0.000 1.308 275 E HN 0.428 nan 8.360 nan 0.000 0.409 276 S N 0.614 116.449 115.700 0.224 0.000 2.204 276 S HA 0.285 4.757 4.470 0.002 0.000 0.147 276 S C -2.469 172.267 174.600 0.228 0.000 1.711 276 S CA -1.316 57.001 58.200 0.196 0.000 1.274 276 S CB 0.696 64.017 63.200 0.202 0.000 1.257 276 S HN 0.033 nan 8.310 nan 0.000 0.404 277 P HA 0.251 nan 4.420 nan 0.000 0.275 277 P C -0.831 176.544 177.300 0.126 0.000 1.228 277 P CA -0.235 62.795 63.100 -0.117 0.000 0.786 277 P CB 0.536 31.845 31.700 -0.650 0.000 0.927 278 E N 1.815 122.216 120.200 0.335 0.000 1.936 278 E HA 0.075 4.427 4.350 0.002 0.000 0.267 278 E C 0.352 177.068 176.600 0.194 0.000 1.076 278 E CA -0.019 56.556 56.400 0.291 0.000 0.870 278 E CB 0.340 30.285 29.700 0.409 0.000 1.093 278 E HN 0.474 nan 8.360 nan 0.000 0.411 279 E N 1.094 121.315 120.200 0.034 0.000 2.447 279 E HA 0.057 4.409 4.350 0.002 0.000 0.204 279 E C -0.107 176.385 176.600 -0.180 0.000 0.977 279 E CA 0.421 56.776 56.400 -0.074 0.000 0.950 279 E CB 0.914 30.558 29.700 -0.093 0.000 0.975 279 E HN 0.154 nan 8.360 nan 0.000 0.496 280 T N 0.577 115.048 114.554 -0.139 0.000 2.991 280 T HA 0.614 4.965 4.350 0.002 0.000 0.303 280 T C -0.342 174.285 174.700 -0.122 0.000 1.015 280 T CA -0.328 61.669 62.100 -0.172 0.000 1.007 280 T CB 1.917 70.707 68.868 -0.130 0.000 1.034 280 T HN 0.292 nan 8.240 nan 0.000 0.446 281 G N 1.605 110.315 108.800 -0.150 0.000 2.356 281 G HA2 0.404 4.366 3.960 0.002 0.000 0.300 281 G HA3 0.404 4.366 3.960 0.002 0.000 0.300 281 G C -0.520 174.315 174.900 -0.109 0.000 1.331 281 G CA -0.322 44.723 45.100 -0.091 0.000 0.905 281 G HN 0.930 nan 8.290 nan 0.000 0.587 282 T N -0.710 113.809 114.554 -0.059 0.000 2.897 282 T HA 0.614 4.965 4.350 0.002 0.000 0.294 282 T C 1.306 175.976 174.700 -0.050 0.000 1.004 282 T CA -0.317 61.750 62.100 -0.055 0.000 1.106 282 T CB 1.307 70.162 68.868 -0.021 0.000 0.949 282 T HN 0.600 nan 8.240 nan 0.000 0.520 283 L N 1.123 122.297 121.223 -0.082 0.000 2.467 283 L HA 0.560 4.902 4.340 0.002 0.000 0.213 283 L C 1.105 177.970 176.870 -0.008 0.000 1.053 283 L CA -0.017 54.783 54.840 -0.067 0.000 0.847 283 L CB -0.032 41.854 42.059 -0.288 0.000 1.075 283 L HN 0.937 nan 8.230 nan 0.000 0.479 284 A N -0.247 122.550 122.820 -0.038 0.000 2.594 284 A HA 0.646 4.968 4.320 0.002 0.000 0.296 284 A C -1.530 176.065 177.584 0.018 0.000 1.061 284 A CA -0.368 51.684 52.037 0.024 0.000 0.689 284 A CB 1.600 20.619 19.000 0.032 0.000 1.280 284 A HN -0.202 nan 8.150 nan 0.000 0.406 285 V N 1.393 121.330 119.914 0.037 0.000 2.531 285 V HA 0.680 4.802 4.120 0.002 0.000 0.301 285 V C -0.390 175.709 176.094 0.009 0.000 1.034 285 V CA -0.568 61.741 62.300 0.015 0.000 0.865 285 V CB 1.492 33.322 31.823 0.012 0.000 0.995 285 V HN 0.830 nan 8.190 nan 0.000 0.424 286 V N 2.496 122.364 119.914 -0.077 0.000 2.960 286 V HA 0.869 4.991 4.120 0.002 0.000 0.315 286 V C 0.556 176.385 176.094 -0.442 0.000 1.087 286 V CA -0.425 61.726 62.300 -0.249 0.000 0.982 286 V CB 2.361 33.973 31.823 -0.353 0.000 1.039 286 V HN 0.970 nan 8.190 nan 0.000 0.437 287 G N 1.019 109.427 108.800 -0.654 0.000 2.388 287 G HA2 0.682 4.644 3.960 0.002 0.000 0.330 287 G HA3 0.682 4.644 3.960 0.002 0.000 0.330 287 G C -1.539 172.824 174.900 -0.896 0.000 1.142 287 G CA -0.240 44.517 45.100 -0.572 0.000 0.908 287 G HN 0.345 nan 8.290 nan 0.000 0.473 288 F N 0.879 120.662 119.950 -0.279 0.000 2.445 288 F HA 0.405 4.934 4.527 0.002 0.000 0.348 288 F C 0.517 176.186 175.800 -0.219 0.000 1.125 288 F CA -0.925 56.892 58.000 -0.305 0.000 0.983 288 F CB 2.347 41.160 39.000 -0.312 0.000 1.198 288 F HN 0.285 nan 8.300 nan 0.000 0.436 289 K N 3.172 123.545 120.400 -0.045 0.000 2.276 289 K HA 0.490 4.811 4.320 0.002 0.000 0.283 289 K C -0.754 175.836 176.600 -0.017 0.000 1.044 289 K CA -0.395 55.866 56.287 -0.043 0.000 0.944 289 K CB 0.957 33.423 32.500 -0.057 0.000 1.012 289 K HN 0.455 nan 8.250 nan 0.000 0.472 290 V N 7.310 127.207 119.914 -0.029 0.000 2.470 290 V HA 0.016 4.138 4.120 0.002 0.000 0.276 290 V C 1.149 177.232 176.094 -0.019 0.000 1.040 290 V CA 0.074 62.355 62.300 -0.032 0.000 1.008 290 V CB 0.749 32.544 31.823 -0.046 0.000 0.990 290 V HN 0.825 nan 8.190 nan 0.000 0.477 291 L N 3.476 124.693 121.223 -0.009 0.000 2.408 291 L HA 0.269 4.610 4.340 0.002 0.000 0.215 291 L C 0.744 177.609 176.870 -0.007 0.000 1.081 291 L CA 0.587 55.426 54.840 -0.002 0.000 0.840 291 L CB 0.064 42.131 42.059 0.013 0.000 1.002 291 L HN 0.614 nan 8.230 nan 0.000 0.468 292 Q N 0.290 120.082 119.800 -0.013 0.000 2.331 292 Q HA 0.255 4.597 4.340 0.002 0.000 0.272 292 Q C -0.922 175.062 176.000 -0.026 0.000 1.062 292 Q CA -0.475 55.318 55.803 -0.017 0.000 0.806 292 Q CB 2.919 31.649 28.738 -0.014 0.000 1.312 292 Q HN -0.078 nan 8.270 nan 0.000 0.431 293 K N 3.709 124.093 120.400 -0.026 0.000 2.142 293 K HA 0.142 4.463 4.320 0.002 0.000 0.250 293 K C -0.941 175.641 176.600 -0.030 0.000 1.148 293 K CA 0.083 56.352 56.287 -0.031 0.000 1.040 293 K CB -0.027 32.456 32.500 -0.027 0.000 1.569 293 K HN 0.492 nan 8.250 nan 0.000 0.361 294 K N 0.536 120.914 120.400 -0.035 0.000 2.509 294 K HA 0.525 4.847 4.320 0.002 0.000 0.266 294 K C -1.178 175.397 176.600 -0.042 0.000 0.987 294 K CA -1.170 55.097 56.287 -0.033 0.000 0.868 294 K CB 1.232 33.716 32.500 -0.026 0.000 1.421 294 K HN 0.144 nan 8.250 nan 0.000 0.444 295 A N 1.041 123.839 122.820 -0.036 0.000 2.548 295 A HA 0.336 4.658 4.320 0.002 0.000 0.247 295 A C -0.169 177.388 177.584 -0.044 0.000 1.067 295 A CA 0.689 52.703 52.037 -0.039 0.000 0.757 295 A CB -0.185 18.798 19.000 -0.028 0.000 0.996 295 A HN 0.650 nan 8.150 nan 0.000 0.504 296 T N 1.020 115.538 114.554 -0.059 0.000 2.821 296 T HA 0.684 5.036 4.350 0.002 0.000 0.306 296 T C -0.780 173.875 174.700 -0.075 0.000 1.313 296 T CA -0.233 61.827 62.100 -0.067 0.000 1.012 296 T CB 1.539 70.357 68.868 -0.084 0.000 1.298 296 T HN 0.727 nan 8.240 nan 0.000 0.502 297 T N 1.756 116.269 114.554 -0.068 0.000 2.912 297 T HA 0.657 5.008 4.350 0.002 0.000 0.299 297 T C -1.015 173.638 174.700 -0.079 0.000 1.052 297 T CA -0.531 61.541 62.100 -0.047 0.000 0.996 297 T CB 1.616 70.476 68.868 -0.013 0.000 1.070 297 T HN 0.490 nan 8.240 nan 0.000 0.465 298 V N 3.144 123.012 119.914 -0.077 0.000 2.513 298 V HA 0.834 4.955 4.120 0.002 0.000 0.299 298 V C -0.158 175.881 176.094 -0.092 0.000 1.035 298 V CA -0.720 61.501 62.300 -0.132 0.000 0.889 298 V CB 1.551 33.216 31.823 -0.263 0.000 0.988 298 V HN 0.841 nan 8.190 nan 0.000 0.440 299 V N 0.864 120.722 119.914 -0.093 0.000 3.049 299 V HA 0.672 4.793 4.120 0.002 0.000 0.309 299 V C -0.875 175.156 176.094 -0.104 0.000 1.148 299 V CA -1.030 61.216 62.300 -0.090 0.000 0.990 299 V CB 1.906 33.740 31.823 0.019 0.000 1.039 299 V HN 0.505 nan 8.190 nan 0.000 0.430 300 F N 1.960 121.955 119.950 0.075 0.000 2.538 300 F HA 0.595 5.124 4.527 0.003 0.000 0.371 300 F C 0.673 176.517 175.800 0.074 0.000 1.087 300 F CA 0.488 58.540 58.000 0.086 0.000 1.250 300 F CB 0.448 39.497 39.000 0.083 0.000 1.110 300 F HN 0.874 nan 8.300 nan 0.000 0.570 301 E N 2.327 122.681 120.200 0.258 0.000 2.308 301 E HA 0.207 4.559 4.350 0.002 0.000 0.275 301 E C -1.497 175.180 176.600 0.129 0.000 0.890 301 E CA -0.957 55.535 56.400 0.153 0.000 0.754 301 E CB 1.286 31.045 29.700 0.098 0.000 1.207 301 E HN 0.417 nan 8.360 nan 0.000 0.426 302 D N 1.557 122.010 120.400 0.088 0.000 2.423 302 D HA 0.087 4.729 4.640 0.002 0.000 0.238 302 D C -0.709 175.621 176.300 0.051 0.000 1.142 302 D CA 0.595 54.633 54.000 0.065 0.000 0.884 302 D CB 1.532 42.356 40.800 0.040 0.000 1.199 302 D HN 0.243 nan 8.370 nan 0.000 0.438 303 S N 0.677 116.409 115.700 0.054 0.000 2.526 303 S HA 0.150 4.622 4.470 0.002 0.000 0.293 303 S C 0.788 175.408 174.600 0.033 0.000 1.092 303 S CA -0.711 57.516 58.200 0.046 0.000 0.980 303 S CB 1.377 64.619 63.200 0.069 0.000 1.048 303 S HN 0.312 nan 8.310 nan 0.000 0.483 304 E N 1.423 121.636 120.200 0.021 0.000 2.265 304 E HA -0.124 4.228 4.350 0.002 0.000 0.196 304 E C 1.648 178.263 176.600 0.026 0.000 0.996 304 E CA 1.637 58.048 56.400 0.018 0.000 0.832 304 E CB -0.164 29.541 29.700 0.009 0.000 0.756 304 E HN 0.883 nan 8.360 nan 0.000 0.491 305 T N -1.607 112.968 114.554 0.035 0.000 3.072 305 T HA -0.040 4.311 4.350 0.002 0.000 0.266 305 T C 1.139 175.869 174.700 0.050 0.000 1.127 305 T CA 0.539 62.664 62.100 0.041 0.000 1.107 305 T CB -0.018 68.878 68.868 0.047 0.000 0.910 305 T HN -0.025 nan 8.240 nan 0.000 0.513 306 M N 1.814 121.445 119.600 0.051 0.000 2.746 306 M HA 0.309 4.791 4.480 0.002 0.000 0.209 306 M C -2.046 174.278 176.300 0.040 0.000 1.077 306 M CA -1.902 53.431 55.300 0.055 0.000 0.695 306 M CB 1.962 34.604 32.600 0.070 0.000 1.416 306 M HN -0.069 nan 8.290 nan 0.000 0.459 307 P HA -0.103 nan 4.420 nan 0.000 0.222 307 P C 0.318 177.628 177.300 0.016 0.000 1.147 307 P CA 1.375 64.488 63.100 0.022 0.000 0.790 307 P CB 0.136 31.849 31.700 0.021 0.000 0.780 308 N N -0.285 118.426 118.700 0.018 0.000 2.280 308 N HA 0.055 4.797 4.740 0.002 0.000 0.192 308 N C 1.186 176.694 175.510 -0.004 0.000 1.109 308 N CA 0.192 53.244 53.050 0.004 0.000 0.855 308 N CB 0.144 38.634 38.487 0.005 0.000 0.974 308 N HN 0.121 nan 8.380 nan 0.000 0.482 309 G N 0.792 109.598 108.800 0.012 0.000 2.491 309 G HA2 0.331 4.292 3.960 0.002 0.000 0.238 309 G HA3 0.331 4.292 3.960 0.002 0.000 0.238 309 G C -0.151 174.752 174.900 0.004 0.000 1.277 309 G CA -0.258 44.853 45.100 0.019 0.000 0.851 309 G HN 0.169 nan 8.290 nan 0.000 0.573 310 I N 1.441 122.012 120.570 0.002 0.000 2.359 310 I HA 0.162 4.334 4.170 0.002 0.000 0.284 310 I C 0.527 176.633 176.117 -0.018 0.000 1.018 310 I CA -0.336 60.935 61.300 -0.048 0.000 1.173 310 I CB 1.150 39.059 38.000 -0.152 0.000 1.326 310 I HN 0.616 nan 8.210 nan 0.000 0.462 311 T N 4.473 119.030 114.554 0.006 0.000 3.720 311 T HA -0.213 4.138 4.350 0.002 0.000 0.381 311 T C 1.133 175.895 174.700 0.103 0.000 0.763 311 T CA 0.958 63.092 62.100 0.055 0.000 1.957 311 T CB -1.239 67.661 68.868 0.054 0.000 1.767 311 T HN 1.262 nan 8.240 nan 0.000 0.743 312 G N -0.011 108.849 108.800 0.100 0.000 2.143 312 G HA2 -0.164 3.798 3.960 0.002 0.000 0.248 312 G HA3 -0.164 3.798 3.960 0.002 0.000 0.248 312 G C 0.197 175.174 174.900 0.128 0.000 0.991 312 G CA 0.580 45.770 45.100 0.149 0.000 0.689 312 G HN 1.907 nan 8.290 nan 0.000 0.522 313 T N -2.379 112.209 114.554 0.056 0.000 2.861 313 T HA 0.721 5.073 4.350 0.002 0.000 0.287 313 T C -0.588 174.151 174.700 0.065 0.000 1.003 313 T CA 0.083 62.201 62.100 0.031 0.000 0.977 313 T CB 2.786 71.609 68.868 -0.074 0.000 0.996 313 T HN 0.433 nan 8.240 nan 0.000 0.448 314 T N 3.844 118.421 114.554 0.039 0.000 2.881 314 T HA 0.569 4.920 4.350 0.002 0.000 0.291 314 T C -0.699 173.918 174.700 -0.139 0.000 0.990 314 T CA -0.651 61.395 62.100 -0.089 0.000 0.976 314 T CB 0.707 69.479 68.868 -0.159 0.000 0.970 314 T HN 0.609 nan 8.240 nan 0.000 0.438 315 L N 3.577 124.663 121.223 -0.230 0.000 2.341 315 L HA 0.665 5.006 4.340 0.002 0.000 0.278 315 L C -0.988 175.704 176.870 -0.297 0.000 1.005 315 L CA -0.937 53.825 54.840 -0.130 0.000 0.818 315 L CB 1.377 43.318 42.059 -0.197 0.000 1.259 315 L HN 0.529 nan 8.230 nan 0.000 0.418 316 F N 1.320 121.266 119.950 -0.006 0.000 2.458 316 F HA 0.391 4.920 4.527 0.003 0.000 0.330 316 F C 0.515 176.266 175.800 -0.081 0.000 1.082 316 F CA -0.690 57.284 58.000 -0.044 0.000 0.995 316 F CB 1.457 40.405 39.000 -0.086 0.000 1.170 316 F HN 0.538 nan 8.300 nan 0.000 0.478 317 N N 0.301 119.112 118.700 0.185 0.000 2.502 317 N HA 0.166 4.907 4.740 0.002 0.000 0.280 317 N C -0.028 175.567 175.510 0.141 0.000 1.223 317 N CA -0.917 52.176 53.050 0.071 0.000 0.966 317 N CB 0.210 38.727 38.487 0.050 0.000 1.203 317 N HN 0.674 nan 8.380 nan 0.000 0.565 318 W N -1.347 119.843 121.300 -0.184 0.000 3.204 318 W HA 0.251 4.912 4.660 0.002 0.000 0.249 318 W C -0.393 175.875 176.519 -0.418 0.000 1.322 318 W CA -0.625 56.556 57.345 -0.273 0.000 1.593 318 W CB -1.741 27.456 29.460 -0.438 0.000 1.122 318 W HN 0.493 nan 8.180 nan 0.000 0.710 319 Y N 0.936 121.450 120.300 0.358 0.000 2.482 319 Y HA 0.381 4.933 4.550 0.003 0.000 0.270 319 Y C 2.253 178.226 175.900 0.121 0.000 1.152 319 Y CA -0.049 58.154 58.100 0.172 0.000 1.292 319 Y CB -0.310 38.245 38.460 0.159 0.000 1.070 319 Y HN 0.157 nan 8.280 nan 0.000 0.528 320 G N 0.473 109.411 108.800 0.230 0.000 2.132 320 G HA2 -0.272 3.689 3.960 0.002 0.000 0.228 320 G HA3 -0.272 3.689 3.960 0.002 0.000 0.228 320 G C -0.408 174.661 174.900 0.282 0.000 1.000 320 G CA -0.216 44.981 45.100 0.161 0.000 0.693 320 G HN 0.283 nan 8.290 nan 0.000 0.515 321 N N 0.339 119.242 118.700 0.338 0.000 2.456 321 N HA 0.513 5.255 4.740 0.002 0.000 0.288 321 N C 0.495 176.174 175.510 0.282 0.000 1.059 321 N CA -0.535 52.689 53.050 0.290 0.000 0.946 321 N CB 0.750 39.376 38.487 0.231 0.000 1.150 321 N HN 0.336 nan 8.380 nan 0.000 0.479 322 R N 1.259 121.847 120.500 0.148 0.000 2.489 322 R HA 0.215 4.556 4.340 0.002 0.000 0.287 322 R C 0.071 176.358 176.300 -0.022 0.000 1.053 322 R CA -0.060 55.970 56.100 -0.117 0.000 1.036 322 R CB 0.416 30.628 30.300 -0.147 0.000 0.966 322 R HN 0.499 nan 8.270 nan 0.000 0.432 323 I N 4.265 124.814 120.570 -0.035 0.000 2.347 323 I HA -0.070 4.101 4.170 0.002 0.000 0.294 323 I C 1.680 177.859 176.117 0.103 0.000 1.090 323 I CA 0.379 61.714 61.300 0.060 0.000 1.314 323 I CB 0.779 38.823 38.000 0.072 0.000 1.423 323 I HN 0.660 nan 8.210 nan 0.000 0.503 324 Q N 4.632 124.459 119.800 0.045 0.000 2.319 324 Q HA 0.171 4.512 4.340 0.002 0.000 0.202 324 Q C 0.145 176.104 176.000 -0.068 0.000 0.896 324 Q CA -0.142 55.656 55.803 -0.007 0.000 0.942 324 Q CB 0.596 29.324 28.738 -0.017 0.000 1.083 324 Q HN 0.672 nan 8.270 nan 0.000 0.510 325 S N -2.440 113.226 115.700 -0.057 0.000 2.611 325 S HA 0.612 5.084 4.470 0.002 0.000 0.268 325 S C 0.379 174.916 174.600 -0.106 0.000 1.156 325 S CA -0.266 57.844 58.200 -0.150 0.000 0.817 325 S CB 1.165 64.296 63.200 -0.115 0.000 1.122 325 S HN 0.592 nan 8.310 nan 0.000 0.466 326 G N -0.146 108.531 108.800 -0.206 0.000 2.157 326 G HA2 -0.105 3.856 3.960 0.002 0.000 0.239 326 G HA3 -0.105 3.856 3.960 0.002 0.000 0.239 326 G C -0.339 174.509 174.900 -0.087 0.000 0.982 326 G CA 0.681 45.700 45.100 -0.135 0.000 0.650 326 G HN 2.087 nan 8.290 nan 0.000 0.527 327 Y N -1.443 118.696 120.300 -0.268 0.000 2.524 327 Y HA 0.811 5.363 4.550 0.003 0.000 0.347 327 Y C -0.507 175.200 175.900 -0.322 0.000 1.005 327 Y CA -2.973 54.998 58.100 -0.215 0.000 1.025 327 Y CB 0.898 39.296 38.460 -0.103 0.000 1.275 327 Y HN -0.011 nan 8.280 nan 0.000 0.460 328 F N 1.623 121.657 119.950 0.141 0.000 2.377 328 F HA 0.593 5.121 4.527 0.002 0.000 0.328 328 F C -0.207 175.674 175.800 0.134 0.000 1.094 328 F CA -1.002 57.028 58.000 0.049 0.000 1.093 328 F CB 1.672 40.708 39.000 0.060 0.000 1.214 328 F HN 0.324 nan 8.300 nan 0.000 0.518 329 V N 4.896 124.931 119.914 0.202 0.000 2.328 329 V HA 0.289 4.411 4.120 0.002 0.000 0.278 329 V C -0.195 175.988 176.094 0.150 0.000 1.021 329 V CA -0.589 61.793 62.300 0.138 0.000 0.838 329 V CB 0.936 32.781 31.823 0.038 0.000 0.999 329 V HN 0.379 nan 8.190 nan 0.000 0.447 330 I N 5.071 125.727 120.570 0.145 0.000 2.330 330 I HA 0.352 4.524 4.170 0.002 0.000 0.286 330 I C 0.373 176.576 176.117 0.143 0.000 1.025 330 I CA -0.593 60.745 61.300 0.065 0.000 1.197 330 I CB 1.199 39.143 38.000 -0.093 0.000 1.358 330 I HN 0.567 nan 8.210 nan 0.000 0.467 331 Q N 7.903 127.773 119.800 0.116 0.000 2.373 331 Q HA 0.192 4.533 4.340 0.002 0.000 0.255 331 Q C -1.245 174.732 176.000 -0.037 0.000 0.980 331 Q CA -1.225 54.634 55.803 0.094 0.000 0.882 331 Q CB 0.839 29.617 28.738 0.068 0.000 1.249 331 Q HN 0.411 nan 8.270 nan 0.000 0.438 332 P HA -0.041 nan 4.420 nan 0.000 0.225 332 P C 0.404 177.589 177.300 -0.192 0.000 1.156 332 P CA 1.213 64.114 63.100 -0.333 0.000 0.787 332 P CB 0.416 31.703 31.700 -0.688 0.000 0.802 333 G N 0.438 109.215 108.800 -0.039 0.000 2.760 333 G HA2 -0.213 3.749 3.960 0.002 0.000 0.246 333 G HA3 -0.213 3.749 3.960 0.002 0.000 0.246 333 G C -0.952 174.040 174.900 0.154 0.000 1.359 333 G CA -0.449 44.675 45.100 0.040 0.000 0.861 333 G HN 0.437 nan 8.290 nan 0.000 0.541 334 E N -0.960 119.301 120.200 0.101 0.000 2.343 334 E HA 0.542 4.893 4.350 0.002 0.000 0.269 334 E C 0.302 176.929 176.600 0.045 0.000 1.047 334 E CA -0.640 55.796 56.400 0.060 0.000 0.874 334 E CB 0.518 30.228 29.700 0.017 0.000 1.033 334 E HN 0.455 nan 8.360 nan 0.000 0.409 335 I N 3.723 124.254 120.570 -0.065 0.000 2.392 335 I HA 0.137 4.308 4.170 0.002 0.000 0.295 335 I C -0.061 175.995 176.117 -0.101 0.000 0.985 335 I CA -0.660 60.543 61.300 -0.161 0.000 1.221 335 I CB 1.204 39.011 38.000 -0.322 0.000 1.366 335 I HN 0.645 nan 8.210 nan 0.000 0.467 336 N N 2.820 121.469 118.700 -0.085 0.000 2.725 336 N HA -0.156 4.586 4.740 0.002 0.000 0.251 336 N C -0.038 175.448 175.510 -0.039 0.000 1.031 336 N CA 0.477 53.492 53.050 -0.058 0.000 0.720 336 N CB -0.884 37.565 38.487 -0.064 0.000 0.930 336 N HN 0.586 nan 8.380 nan 0.000 0.543 337 S N 0.000 115.683 115.700 -0.028 0.000 2.498 337 S HA 0.000 4.471 4.470 0.002 0.000 0.327 337 S CA 0.000 58.189 58.200 -0.018 0.000 1.107 337 S CB 0.000 63.195 63.200 -0.009 0.000 0.593 337 S HN 0.000 nan 8.310 nan 0.000 0.517