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 2zm2_1_A DATA FIRST_RESID 5 DATA SEQUENCE STGQHPARYP GAAAGEPTLD SWQEPPHNRW AFAHLGEMVP SAAVSRRPXX DATA SEQUENCE XXGHALVRLG AIAAQLPDLE QRLEQTYTDA FLVLRGTEVV AEYYRAGFAP DATA SEQUENCE DDRHLLMSVS KSLCGTVVGV LVDEGRIDPA QPVTEYVPEL AGSVYDGPSV DATA SEQUENCE LQVLDMQISI DYNEDYVDPA SEVQTHGRSA GWSTRRHGDP ADTYEFLTTL DATA SEQUENCE RGDGSTGEFQ YCSANTDVLA WIVERVTGLR YVEALSTYLW AKLDADRDAT DATA SEQUENCE ITVDTTGFGC AHGGVSCTAR DLARVGRMML DGGVAPRGRV VSEDWVRRVL DATA SEQUENCE AGGSHEAMTD KGFTNTFPDG SYTRQWWCTG NERANVSGIG IHGQNLWLDP DATA SEQUENCE LTDSVIVKLS SWPDPYTEHW HRLQNGILLD VSRALDAV 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 5 S HA 0.000 nan 4.470 nan 0.000 0.327 5 S C 0.000 174.648 174.600 0.079 0.000 1.055 5 S CA 0.000 58.225 58.200 0.042 0.000 1.107 5 S CB 0.000 63.208 63.200 0.012 0.000 0.593 6 T N -0.650 113.970 114.554 0.110 0.000 3.092 6 T HA 0.619 4.971 4.350 0.002 0.000 0.258 6 T C 1.328 176.086 174.700 0.096 0.000 1.031 6 T CA 0.644 62.885 62.100 0.235 0.000 0.925 6 T CB -0.590 68.443 68.868 0.275 0.000 1.036 6 T HN 2.422 nan 8.240 nan 0.000 0.544 7 G N 1.476 110.225 108.800 -0.085 0.000 2.693 7 G HA2 -0.224 3.737 3.960 0.002 0.000 0.226 7 G HA3 -0.224 3.737 3.960 0.002 0.000 0.226 7 G C -0.577 173.996 174.900 -0.544 0.000 1.354 7 G CA -0.380 44.591 45.100 -0.215 0.000 0.873 7 G HN 0.785 nan 8.290 nan 0.000 0.562 8 Q N 0.299 119.852 119.800 -0.413 0.000 2.332 8 Q HA 0.451 4.793 4.340 0.002 0.000 0.263 8 Q C -0.248 175.398 176.000 -0.591 0.000 0.979 8 Q CA -0.214 55.352 55.803 -0.395 0.000 0.885 8 Q CB 0.281 28.915 28.738 -0.173 0.000 1.218 8 Q HN 0.643 nan 8.270 nan 0.000 0.405 9 H N 2.706 121.701 119.070 -0.127 0.000 2.865 9 H HA 0.405 4.962 4.556 0.002 0.000 0.372 9 H C -2.290 173.008 175.328 -0.050 0.000 1.173 9 H CA -2.232 53.730 56.048 -0.142 0.000 1.147 9 H CB 1.139 30.731 29.762 -0.282 0.000 1.805 9 H HN 0.609 nan 8.280 nan 0.000 0.553 10 P HA 0.174 nan 4.420 nan 0.000 0.271 10 P C -0.402 176.901 177.300 0.005 0.000 1.226 10 P CA -0.251 62.892 63.100 0.072 0.000 0.765 10 P CB 0.347 32.115 31.700 0.114 0.000 0.835 11 A N 3.320 126.097 122.820 -0.072 0.000 2.483 11 A HA 0.052 4.373 4.320 0.002 0.000 0.238 11 A C 1.701 179.124 177.584 -0.268 0.000 1.070 11 A CA -0.093 51.828 52.037 -0.193 0.000 0.770 11 A CB 0.098 18.948 19.000 -0.250 0.000 1.008 11 A HN 0.523 nan 8.150 nan 0.000 0.497 12 R N 0.121 120.367 120.500 -0.424 0.000 2.096 12 R HA -0.065 4.276 4.340 0.002 0.000 0.235 12 R C -0.010 175.881 176.300 -0.681 0.000 1.127 12 R CA 2.287 58.047 56.100 -0.566 0.000 0.968 12 R CB -0.384 29.480 30.300 -0.727 0.000 0.861 12 R HN 0.858 nan 8.270 nan 0.000 0.440 13 Y N -4.884 115.098 120.300 -0.530 0.000 2.625 13 Y HA 0.625 5.177 4.550 0.002 0.000 0.338 13 Y C -2.812 172.994 175.900 -0.155 0.000 1.123 13 Y CA -3.977 53.895 58.100 -0.380 0.000 1.046 13 Y CB 0.241 38.434 38.460 -0.446 0.000 1.299 13 Y HN -0.241 nan 8.280 nan 0.000 0.464 14 P HA 0.205 nan 4.420 nan 0.000 0.258 14 P C 0.745 178.116 177.300 0.118 0.000 1.187 14 P CA 2.296 65.453 63.100 0.094 0.000 0.767 14 P CB 0.332 32.105 31.700 0.122 0.000 0.770 15 G N 2.410 111.199 108.800 -0.018 0.000 2.175 15 G HA2 -0.159 3.802 3.960 0.002 0.000 0.244 15 G HA3 -0.159 3.802 3.960 0.002 0.000 0.244 15 G C 0.432 175.268 174.900 -0.107 0.000 0.982 15 G CA -0.115 44.982 45.100 -0.006 0.000 0.641 15 G HN 0.837 nan 8.290 nan 0.000 0.527 16 A N 0.347 122.905 122.820 -0.437 0.000 2.462 16 A HA 0.800 5.122 4.320 0.002 0.000 0.243 16 A C 1.116 178.534 177.584 -0.276 0.000 1.076 16 A CA 1.102 52.744 52.037 -0.657 0.000 0.773 16 A CB 0.357 18.503 19.000 -1.423 0.000 1.010 16 A HN 2.112 nan 8.150 nan 0.000 0.493 17 A N 1.545 124.292 122.820 -0.122 0.000 2.406 17 A HA 0.546 4.867 4.320 0.002 0.000 0.243 17 A C 0.967 178.496 177.584 -0.091 0.000 1.082 17 A CA 0.161 52.163 52.037 -0.058 0.000 0.786 17 A CB -0.275 18.739 19.000 0.024 0.000 1.029 17 A HN 2.297 nan 8.150 nan 0.000 0.495 18 A N 0.099 122.886 122.820 -0.056 0.000 2.548 18 A HA 0.467 4.788 4.320 0.002 0.000 0.247 18 A C 1.608 179.171 177.584 -0.035 0.000 1.067 18 A CA 0.821 52.833 52.037 -0.041 0.000 0.757 18 A CB -1.043 17.948 19.000 -0.016 0.000 0.996 18 A HN 2.757 nan 8.150 nan 0.000 0.504 19 G N 1.461 110.237 108.800 -0.041 0.000 2.184 19 G HA2 -0.183 3.778 3.960 0.002 0.000 0.264 19 G HA3 -0.183 3.778 3.960 0.002 0.000 0.264 19 G C -0.003 174.854 174.900 -0.072 0.000 0.975 19 G CA 0.490 45.570 45.100 -0.034 0.000 0.642 19 G HN 0.814 nan 8.290 nan 0.000 0.536 20 E N 1.018 121.141 120.200 -0.129 0.000 2.191 20 E HA 0.468 4.819 4.350 0.002 0.000 0.274 20 E C -2.288 174.160 176.600 -0.253 0.000 0.948 20 E CA -1.655 54.618 56.400 -0.213 0.000 0.802 20 E CB 2.560 32.148 29.700 -0.186 0.000 1.137 20 E HN 0.250 nan 8.360 nan 0.000 0.397 21 P HA 0.153 nan 4.420 nan 0.000 0.280 21 P C -0.222 177.066 177.300 -0.019 0.000 1.272 21 P CA -0.295 62.651 63.100 -0.256 0.000 0.819 21 P CB 0.902 32.579 31.700 -0.039 0.000 1.122 22 T N -2.305 112.270 114.554 0.035 0.000 2.896 22 T HA 0.234 4.585 4.350 0.002 0.000 0.280 22 T C 1.118 175.967 174.700 0.249 0.000 1.010 22 T CA -0.705 61.463 62.100 0.112 0.000 0.985 22 T CB 0.118 69.032 68.868 0.076 0.000 1.208 22 T HN 0.149 nan 8.240 nan 0.000 0.579 23 L N 0.255 121.619 121.223 0.236 0.000 2.261 23 L HA 0.047 4.388 4.340 0.002 0.000 0.216 23 L C 1.337 178.430 176.870 0.372 0.000 1.114 23 L CA 1.882 56.932 54.840 0.350 0.000 0.777 23 L CB -0.877 41.309 42.059 0.211 0.000 0.910 23 L HN 0.661 nan 8.230 nan 0.000 0.440 24 D N -1.933 118.588 120.400 0.202 0.000 2.349 24 D HA 0.089 4.730 4.640 0.002 0.000 0.214 24 D C 1.632 177.956 176.300 0.041 0.000 1.063 24 D CA 0.968 55.028 54.000 0.101 0.000 0.847 24 D CB 0.477 41.321 40.800 0.074 0.000 0.933 24 D HN 0.550 nan 8.370 nan 0.000 0.513 25 S N -0.718 115.034 115.700 0.086 0.000 2.733 25 S HA -0.005 4.466 4.470 0.002 0.000 0.247 25 S C 1.678 176.368 174.600 0.151 0.000 1.043 25 S CA -0.808 57.442 58.200 0.083 0.000 1.066 25 S CB -0.762 62.492 63.200 0.090 0.000 1.045 25 S HN 0.401 nan 8.310 nan 0.000 0.586 26 W N 1.938 123.330 121.300 0.154 0.000 2.465 26 W HA 0.053 4.714 4.660 0.002 0.000 0.268 26 W C 0.994 177.647 176.519 0.224 0.000 1.242 26 W CA 0.694 58.168 57.345 0.216 0.000 1.248 26 W CB -0.748 28.846 29.460 0.222 0.000 1.118 26 W HN 0.396 nan 8.180 nan 0.000 0.587 27 Q N 0.769 120.285 119.800 -0.473 0.000 2.432 27 Q HA -0.010 4.331 4.340 0.002 0.000 0.205 27 Q C 0.510 176.439 176.000 -0.119 0.000 0.945 27 Q CA 0.653 56.219 55.803 -0.395 0.000 0.924 27 Q CB 0.129 28.455 28.738 -0.687 0.000 1.016 27 Q HN 0.233 nan 8.270 nan 0.000 0.503 28 E N 1.915 122.095 120.200 -0.033 0.000 2.319 28 E HA 0.230 4.581 4.350 0.002 0.000 0.268 28 E C -2.335 174.224 176.600 -0.069 0.000 1.050 28 E CA -2.120 54.270 56.400 -0.016 0.000 0.878 28 E CB 0.731 30.460 29.700 0.049 0.000 1.066 28 E HN 0.013 nan 8.360 nan 0.000 0.406 29 P HA 0.156 nan 4.420 nan 0.000 0.277 29 P C -2.039 175.076 177.300 -0.308 0.000 1.240 29 P CA -1.358 61.629 63.100 -0.188 0.000 0.798 29 P CB 0.480 32.104 31.700 -0.126 0.000 0.979 30 P HA -0.003 nan 4.420 nan 0.000 0.255 30 P C 1.008 178.153 177.300 -0.259 0.000 1.248 30 P CA 0.761 63.715 63.100 -0.244 0.000 0.807 30 P CB -0.120 31.505 31.700 -0.126 0.000 1.150 31 H N 1.796 120.862 119.070 -0.007 0.000 2.421 31 H HA -0.095 4.463 4.556 0.002 0.000 0.298 31 H C 1.700 176.998 175.328 -0.050 0.000 1.087 31 H CA 1.670 57.738 56.048 0.033 0.000 1.330 31 H CB -1.007 28.910 29.762 0.258 0.000 1.388 31 H HN 0.352 nan 8.280 nan 0.000 0.526 32 N N 1.962 120.604 118.700 -0.097 0.000 2.381 32 N HA -0.139 4.602 4.740 0.002 0.000 0.182 32 N C 1.681 176.794 175.510 -0.661 0.000 1.025 32 N CA 0.623 53.387 53.050 -0.476 0.000 0.888 32 N CB -0.485 37.487 38.487 -0.859 0.000 0.965 32 N HN 0.285 nan 8.380 nan 0.000 0.438 33 R N -0.793 119.486 120.500 -0.368 0.000 2.081 33 R HA -0.124 4.217 4.340 0.002 0.000 0.235 33 R C 1.840 178.106 176.300 -0.057 0.000 1.131 33 R CA 1.495 57.465 56.100 -0.215 0.000 0.960 33 R CB -0.544 29.667 30.300 -0.147 0.000 0.856 33 R HN 0.434 nan 8.270 nan 0.000 0.436 34 W N 1.346 122.510 121.300 -0.226 0.000 2.441 34 W HA -0.010 4.651 4.660 0.002 0.000 0.302 34 W C 2.244 178.875 176.519 0.187 0.000 1.191 34 W CA 1.345 58.666 57.345 -0.040 0.000 1.327 34 W CB -0.261 29.057 29.460 -0.237 0.000 1.128 34 W HN 0.046 nan 8.180 nan 0.000 0.522 35 A N -0.151 122.730 122.820 0.100 0.000 1.933 35 A HA -0.135 4.186 4.320 0.002 0.000 0.218 35 A C 1.793 179.403 177.584 0.044 0.000 1.175 35 A CA 1.358 53.363 52.037 -0.053 0.000 0.628 35 A CB -1.357 17.922 19.000 0.466 0.000 0.814 35 A HN 0.357 nan 8.150 nan 0.000 0.444 36 F N -0.196 119.739 119.950 -0.025 0.000 2.408 36 F HA 0.007 4.535 4.527 0.002 0.000 0.300 36 F C 2.381 178.064 175.800 -0.194 0.000 1.090 36 F CA 0.254 58.226 58.000 -0.047 0.000 1.427 36 F CB -0.797 38.216 39.000 0.021 0.000 1.070 36 F HN 0.304 nan 8.300 nan 0.000 0.549 37 A N -1.862 120.881 122.820 -0.129 0.000 2.348 37 A HA 0.140 4.461 4.320 0.002 0.000 0.224 37 A C 0.064 177.125 177.584 -0.871 0.000 1.227 37 A CA 0.153 51.938 52.037 -0.420 0.000 0.885 37 A CB -0.636 18.122 19.000 -0.404 0.000 0.933 37 A HN 0.421 nan 8.150 nan 0.000 0.506 38 H N -1.757 116.994 119.070 -0.532 0.000 3.074 38 H HA 0.211 4.768 4.556 0.002 0.000 0.227 38 H C 0.712 175.716 175.328 -0.540 0.000 1.365 38 H CA -0.425 55.258 56.048 -0.608 0.000 1.078 38 H CB 0.346 29.478 29.762 -1.050 0.000 2.347 38 H HN 0.203 nan 8.280 nan 0.000 0.567 39 L N 0.512 121.526 121.223 -0.348 0.000 2.191 39 L HA 0.075 4.416 4.340 0.002 0.000 0.212 39 L C 2.240 178.909 176.870 -0.335 0.000 1.103 39 L CA 1.864 56.459 54.840 -0.407 0.000 0.769 39 L CB -0.550 41.268 42.059 -0.401 0.000 0.908 39 L HN 0.532 nan 8.230 nan 0.000 0.438 40 G N -1.328 107.332 108.800 -0.233 0.000 2.498 40 G HA2 -0.209 3.752 3.960 0.002 0.000 0.219 40 G HA3 -0.209 3.752 3.960 0.002 0.000 0.219 40 G C 1.378 176.203 174.900 -0.125 0.000 1.119 40 G CA 0.517 45.514 45.100 -0.171 0.000 0.766 40 G HN 0.530 nan 8.290 nan 0.000 0.552 41 E N -0.531 119.611 120.200 -0.097 0.000 2.347 41 E HA 0.003 4.354 4.350 0.002 0.000 0.196 41 E C 1.945 178.547 176.600 0.004 0.000 1.008 41 E CA 0.453 56.860 56.400 0.011 0.000 0.852 41 E CB 0.035 29.839 29.700 0.174 0.000 0.783 41 E HN 0.382 nan 8.360 nan 0.000 0.505 42 M N -0.464 119.064 119.600 -0.120 0.000 2.838 42 M HA 0.149 4.630 4.480 0.002 0.000 0.251 42 M C 0.510 176.702 176.300 -0.179 0.000 1.393 42 M CA 0.522 55.728 55.300 -0.157 0.000 1.196 42 M CB 0.697 33.064 32.600 -0.388 0.000 1.276 42 M HN -0.263 nan 8.290 nan 0.000 0.541 43 V N 1.901 121.668 119.914 -0.244 0.000 2.588 43 V HA 0.403 4.524 4.120 0.002 0.000 0.304 43 V C -2.377 173.635 176.094 -0.136 0.000 1.042 43 V CA -1.769 60.427 62.300 -0.174 0.000 0.877 43 V CB 1.821 33.511 31.823 -0.221 0.000 0.996 43 V HN 0.082 nan 8.190 nan 0.000 0.425 44 P HA 0.213 nan 4.420 nan 0.000 0.264 44 P C -0.573 176.668 177.300 -0.097 0.000 1.183 44 P CA 0.518 63.563 63.100 -0.092 0.000 0.763 44 P CB 0.400 32.056 31.700 -0.073 0.000 0.807 45 S N 0.920 116.558 115.700 -0.104 0.000 2.541 45 S HA 0.761 5.232 4.470 0.002 0.000 0.271 45 S C -0.919 173.622 174.600 -0.098 0.000 1.133 45 S CA -0.588 57.550 58.200 -0.104 0.000 0.876 45 S CB 2.063 65.190 63.200 -0.122 0.000 1.105 45 S HN 0.508 nan 8.310 nan 0.000 0.470 46 A N 1.276 124.042 122.820 -0.088 0.000 2.337 46 A HA 0.903 5.224 4.320 0.002 0.000 0.331 46 A C -0.070 177.463 177.584 -0.085 0.000 1.137 46 A CA -0.693 51.293 52.037 -0.085 0.000 0.807 46 A CB 0.860 19.816 19.000 -0.073 0.000 1.250 46 A HN 1.122 nan 8.150 nan 0.000 0.468 47 A N 0.730 123.499 122.820 -0.086 0.000 2.401 47 A HA 0.543 4.864 4.320 0.002 0.000 0.259 47 A C -0.301 177.238 177.584 -0.075 0.000 1.103 47 A CA -0.215 51.772 52.037 -0.084 0.000 0.789 47 A CB 0.078 19.025 19.000 -0.089 0.000 1.035 47 A HN 1.108 nan 8.150 nan 0.000 0.491 48 V N 3.188 123.059 119.914 -0.071 0.000 2.311 48 V HA 0.260 4.381 4.120 0.002 0.000 0.275 48 V C 0.777 176.834 176.094 -0.062 0.000 1.022 48 V CA -0.334 61.929 62.300 -0.063 0.000 0.830 48 V CB 0.927 32.715 31.823 -0.059 0.000 1.012 48 V HN 0.945 nan 8.190 nan 0.000 0.452 49 S N 4.573 120.236 115.700 -0.061 0.000 2.549 49 S HA 0.163 4.634 4.470 0.002 0.000 0.279 49 S C 1.452 176.019 174.600 -0.055 0.000 1.321 49 S CA -0.408 57.754 58.200 -0.063 0.000 1.054 49 S CB 0.400 63.560 63.200 -0.066 0.000 0.899 49 S HN 0.851 nan 8.310 nan 0.000 0.497 50 R N 3.834 124.301 120.500 -0.055 0.000 2.275 50 R HA 0.162 4.503 4.340 0.002 0.000 0.199 50 R C 0.172 176.445 176.300 -0.045 0.000 0.989 50 R CA 0.284 56.356 56.100 -0.048 0.000 1.016 50 R CB 0.011 30.283 30.300 -0.046 0.000 0.918 50 R HN 0.438 nan 8.270 nan 0.000 0.473 51 R N 1.889 122.359 120.500 -0.051 0.000 2.474 51 R HA 0.374 4.715 4.340 0.002 0.000 0.295 51 R C -2.141 174.132 176.300 -0.045 0.000 0.980 51 R CA -2.061 54.010 56.100 -0.048 0.000 0.934 51 R CB 0.856 31.121 30.300 -0.057 0.000 1.101 51 R HN 0.059 nan 8.270 nan 0.000 0.469 58 H N 0.663 119.741 119.070 0.013 0.000 2.717 58 H HA 0.719 5.276 4.556 0.002 0.000 0.366 58 H C -0.066 175.269 175.328 0.011 0.000 1.132 58 H CA 0.179 56.236 56.048 0.016 0.000 1.180 58 H CB 2.050 31.822 29.762 0.015 0.000 1.678 58 H HN 0.255 nan 8.280 nan 0.000 0.537 59 A N 3.544 126.471 122.820 0.178 0.000 2.462 59 A HA 0.225 4.546 4.320 0.002 0.000 0.243 59 A C -0.383 177.270 177.584 0.115 0.000 1.076 59 A CA -0.360 51.721 52.037 0.075 0.000 0.773 59 A CB 0.050 19.079 19.000 0.047 0.000 1.010 59 A HN 0.463 nan 8.150 nan 0.000 0.493 60 L N 3.659 124.895 121.223 0.022 0.000 2.260 60 L HA 0.527 4.868 4.340 0.002 0.000 0.289 60 L C -0.663 176.251 176.870 0.074 0.000 1.057 60 L CA 0.220 55.113 54.840 0.088 0.000 0.811 60 L CB 1.221 43.390 42.059 0.184 0.000 1.184 60 L HN 0.350 nan 8.230 nan 0.000 0.429 61 V N 6.497 126.494 119.914 0.138 0.000 2.349 61 V HA 0.518 4.639 4.120 0.002 0.000 0.284 61 V C 0.035 176.223 176.094 0.156 0.000 1.014 61 V CA -0.535 61.890 62.300 0.208 0.000 0.826 61 V CB 1.003 32.962 31.823 0.228 0.000 1.009 61 V HN 0.675 nan 8.190 nan 0.000 0.431 62 R N 4.538 125.136 120.500 0.165 0.000 2.681 62 R HA 0.429 4.771 4.340 0.002 0.000 0.277 62 R C 0.260 176.638 176.300 0.131 0.000 1.563 62 R CA -0.336 55.841 56.100 0.128 0.000 1.673 62 R CB 0.932 31.306 30.300 0.123 0.000 1.258 62 R HN 0.617 nan 8.270 nan 0.000 0.650 63 L N 0.553 121.850 121.223 0.123 0.000 2.599 63 L HA 0.131 4.473 4.340 0.002 0.000 0.230 63 L C 1.391 178.318 176.870 0.094 0.000 1.141 63 L CA 0.457 55.372 54.840 0.126 0.000 0.877 63 L CB -0.413 41.700 42.059 0.089 0.000 1.009 63 L HN 0.769 nan 8.230 nan 0.000 0.447 64 G N 0.858 109.704 108.800 0.077 0.000 2.596 64 G HA2 -0.447 3.514 3.960 0.002 0.000 0.295 64 G HA3 -0.447 3.514 3.960 0.002 0.000 0.295 64 G C 0.957 175.887 174.900 0.049 0.000 1.240 64 G CA 0.505 45.641 45.100 0.060 0.000 0.985 64 G HN 0.324 nan 8.290 nan 0.000 0.555 65 A N -0.256 122.591 122.820 0.045 0.000 1.897 65 A HA 0.217 4.538 4.320 0.002 0.000 0.215 65 A C 2.606 180.213 177.584 0.037 0.000 1.181 65 A CA 2.743 54.802 52.037 0.037 0.000 0.620 65 A CB -0.593 18.427 19.000 0.034 0.000 0.821 65 A HN 1.636 nan 8.150 nan 0.000 0.443 66 I N -2.719 117.879 120.570 0.048 0.000 2.850 66 I HA -0.041 4.130 4.170 0.002 0.000 0.266 66 I C 2.143 178.279 176.117 0.031 0.000 1.257 66 I CA 1.048 62.375 61.300 0.046 0.000 1.465 66 I CB -0.478 37.564 38.000 0.070 0.000 1.091 66 I HN 0.173 nan 8.210 nan 0.000 0.467 67 A N 1.818 124.657 122.820 0.032 0.000 1.933 67 A HA -0.047 4.275 4.320 0.002 0.000 0.218 67 A C 2.608 180.196 177.584 0.007 0.000 1.175 67 A CA 1.901 53.948 52.037 0.016 0.000 0.628 67 A CB -0.868 18.147 19.000 0.025 0.000 0.814 67 A HN 0.603 nan 8.150 nan 0.000 0.444 68 A N -0.757 122.070 122.820 0.013 0.000 1.930 68 A HA -0.172 4.150 4.320 0.002 0.000 0.217 68 A C 2.088 179.674 177.584 0.004 0.000 1.175 68 A CA 1.595 53.637 52.037 0.008 0.000 0.627 68 A CB -0.450 18.557 19.000 0.012 0.000 0.815 68 A HN 0.664 nan 8.150 nan 0.000 0.443 69 Q N -0.995 118.809 119.800 0.007 0.000 2.269 69 Q HA 0.207 4.548 4.340 0.002 0.000 0.201 69 Q C -0.214 175.783 176.000 -0.006 0.000 0.946 69 Q CA 0.476 56.282 55.803 0.004 0.000 0.877 69 Q CB 0.083 28.828 28.738 0.012 0.000 0.963 69 Q HN 0.567 nan 8.270 nan 0.000 0.472 70 L N 1.900 123.117 121.223 -0.011 0.000 2.495 70 L HA 0.269 4.610 4.340 0.002 0.000 0.248 70 L C -1.880 174.967 176.870 -0.040 0.000 1.229 70 L CA -1.365 53.456 54.840 -0.031 0.000 0.942 70 L CB 0.984 43.018 42.059 -0.041 0.000 1.242 70 L HN -0.068 nan 8.230 nan 0.000 0.484 71 P HA -0.149 nan 4.420 nan 0.000 0.218 71 P C 0.335 177.606 177.300 -0.048 0.000 1.148 71 P CA 1.208 64.289 63.100 -0.032 0.000 0.822 71 P CB 0.411 32.098 31.700 -0.023 0.000 0.784 72 D N -1.043 119.320 120.400 -0.062 0.000 2.358 72 D HA 0.050 4.692 4.640 0.002 0.000 0.224 72 D C 1.647 177.874 176.300 -0.122 0.000 1.123 72 D CA -0.223 53.730 54.000 -0.079 0.000 0.833 72 D CB -0.224 40.534 40.800 -0.069 0.000 0.946 72 D HN 0.039 nan 8.370 nan 0.000 0.505 73 L N 1.245 122.383 121.223 -0.140 0.000 2.046 73 L HA -0.140 4.201 4.340 0.002 0.000 0.208 73 L C 2.077 178.756 176.870 -0.318 0.000 1.077 73 L CA 1.845 56.551 54.840 -0.223 0.000 0.747 73 L CB -0.292 41.638 42.059 -0.216 0.000 0.896 73 L HN -0.018 nan 8.230 nan 0.000 0.432 74 E N -1.054 118.981 120.200 -0.274 0.000 2.085 74 E HA -0.327 4.025 4.350 0.002 0.000 0.194 74 E C 2.207 178.618 176.600 -0.315 0.000 0.994 74 E CA 1.543 57.727 56.400 -0.360 0.000 0.801 74 E CB -0.219 29.377 29.700 -0.175 0.000 0.743 74 E HN 0.703 nan 8.360 nan 0.000 0.453 75 Q N 0.240 119.924 119.800 -0.193 0.000 2.084 75 Q HA -0.200 4.141 4.340 0.002 0.000 0.202 75 Q C 2.192 178.092 176.000 -0.167 0.000 0.978 75 Q CA 1.502 57.216 55.803 -0.148 0.000 0.844 75 Q CB 0.045 28.724 28.738 -0.098 0.000 0.898 75 Q HN 0.206 nan 8.270 nan 0.000 0.426 76 R N -0.145 120.241 120.500 -0.190 0.000 2.096 76 R HA -0.084 4.257 4.340 0.002 0.000 0.235 76 R C 2.393 178.563 176.300 -0.218 0.000 1.127 76 R CA 1.234 57.227 56.100 -0.177 0.000 0.968 76 R CB -0.216 29.973 30.300 -0.184 0.000 0.861 76 R HN 0.316 nan 8.270 nan 0.000 0.440 77 L N 0.547 121.556 121.223 -0.358 0.000 2.056 77 L HA -0.154 4.187 4.340 0.002 0.000 0.207 77 L C 2.194 178.898 176.870 -0.276 0.000 1.078 77 L CA 1.400 55.985 54.840 -0.425 0.000 0.749 77 L CB -0.422 41.143 42.059 -0.822 0.000 0.901 77 L HN 0.226 nan 8.230 nan 0.000 0.433 78 E N -0.000 120.039 120.200 -0.268 0.000 2.085 78 E HA -0.276 4.076 4.350 0.002 0.000 0.194 78 E C 2.212 178.702 176.600 -0.183 0.000 0.994 78 E CA 1.249 57.542 56.400 -0.177 0.000 0.801 78 E CB -0.113 29.504 29.700 -0.139 0.000 0.743 78 E HN 0.551 nan 8.360 nan 0.000 0.453 79 Q N -0.182 119.555 119.800 -0.106 0.000 2.226 79 Q HA -0.090 4.252 4.340 0.002 0.000 0.204 79 Q C 1.518 177.634 176.000 0.193 0.000 0.975 79 Q CA 1.547 57.354 55.803 0.007 0.000 0.866 79 Q CB 0.053 28.807 28.738 0.027 0.000 0.915 79 Q HN 0.288 nan 8.270 nan 0.000 0.440 80 T N -4.031 110.604 114.554 0.135 0.000 3.251 80 T HA 0.139 4.490 4.350 0.002 0.000 0.259 80 T C -0.393 174.505 174.700 0.330 0.000 0.998 80 T CA -0.561 61.692 62.100 0.256 0.000 0.905 80 T CB -0.361 68.634 68.868 0.212 0.000 1.067 80 T HN 0.250 nan 8.240 nan 0.000 0.569 81 Y N 0.582 120.904 120.300 0.038 0.000 3.168 81 Y HA -0.237 4.315 4.550 0.002 0.000 0.207 81 Y C 0.539 176.451 175.900 0.020 0.000 1.280 81 Y CA 0.291 58.411 58.100 0.033 0.000 1.235 81 Y CB -2.687 35.781 38.460 0.013 0.000 1.370 81 Y HN 0.324 nan 8.280 nan 0.000 0.537 82 T N 0.612 115.214 114.554 0.079 0.000 2.851 82 T HA 0.061 4.412 4.350 0.002 0.000 0.298 82 T C 0.941 175.690 174.700 0.082 0.000 0.977 82 T CA -0.142 61.991 62.100 0.054 0.000 1.126 82 T CB 0.881 69.748 68.868 -0.002 0.000 0.916 82 T HN 0.273 nan 8.240 nan 0.000 0.529 83 D N 1.460 121.819 120.400 -0.069 0.000 2.431 83 D HA 0.280 4.922 4.640 0.002 0.000 0.235 83 D C 0.661 176.717 176.300 -0.406 0.000 0.980 83 D CA 0.337 54.187 54.000 -0.251 0.000 0.912 83 D CB 0.435 41.023 40.800 -0.354 0.000 1.056 83 D HN 0.611 nan 8.370 nan 0.000 0.494 84 A N 0.135 122.744 122.820 -0.352 0.000 2.486 84 A HA 0.593 4.914 4.320 0.002 0.000 0.300 84 A C -1.854 175.703 177.584 -0.045 0.000 1.048 84 A CA -0.558 51.360 52.037 -0.199 0.000 0.696 84 A CB 1.674 20.624 19.000 -0.083 0.000 1.278 84 A HN 0.047 nan 8.150 nan 0.000 0.405 85 F N 1.926 121.709 119.950 -0.278 0.000 2.573 85 F HA 0.742 5.270 4.527 0.002 0.000 0.316 85 F C -1.643 174.048 175.800 -0.181 0.000 1.148 85 F CA -0.748 57.158 58.000 -0.157 0.000 0.940 85 F CB 1.615 40.572 39.000 -0.072 0.000 1.214 85 F HN 0.670 nan 8.300 nan 0.000 0.448 86 L N 6.878 127.685 121.223 -0.693 0.000 2.493 86 L HA 0.773 5.115 4.340 0.002 0.000 0.265 86 L C -1.873 174.669 176.870 -0.546 0.000 0.954 86 L CA -0.657 53.897 54.840 -0.477 0.000 0.844 86 L CB 2.121 44.093 42.059 -0.145 0.000 1.302 86 L HN 0.463 nan 8.230 nan 0.000 0.405 87 V N 5.256 124.936 119.914 -0.390 0.000 2.384 87 V HA 0.436 4.557 4.120 0.002 0.000 0.287 87 V C -0.526 175.516 176.094 -0.088 0.000 1.020 87 V CA -0.482 61.677 62.300 -0.235 0.000 0.850 87 V CB 1.614 33.335 31.823 -0.171 0.000 0.987 87 V HN 0.556 nan 8.190 nan 0.000 0.436 88 L N 6.102 127.298 121.223 -0.044 0.000 2.276 88 L HA 0.569 4.910 4.340 0.002 0.000 0.286 88 L C 0.039 176.915 176.870 0.009 0.000 1.024 88 L CA -0.079 54.756 54.840 -0.007 0.000 0.826 88 L CB 0.976 43.038 42.059 0.004 0.000 1.211 88 L HN 0.667 nan 8.230 nan 0.000 0.422 89 R N 4.675 125.182 120.500 0.012 0.000 2.215 89 R HA 0.582 4.923 4.340 0.002 0.000 0.336 89 R C 0.703 177.013 176.300 0.015 0.000 0.996 89 R CA 0.533 56.644 56.100 0.019 0.000 0.847 89 R CB 0.605 30.919 30.300 0.023 0.000 1.127 89 R HN 0.936 nan 8.270 nan 0.000 0.465 90 G N 2.697 111.506 108.800 0.014 0.000 2.596 90 G HA2 -0.459 3.502 3.960 0.002 0.000 0.304 90 G HA3 -0.459 3.502 3.960 0.002 0.000 0.304 90 G C 0.611 175.516 174.900 0.008 0.000 1.189 90 G CA 0.823 45.929 45.100 0.009 0.000 0.986 90 G HN 0.696 nan 8.290 nan 0.000 0.548 91 T N -1.108 113.450 114.554 0.006 0.000 3.069 91 T HA 0.483 4.834 4.350 0.002 0.000 0.252 91 T C 0.586 175.290 174.700 0.007 0.000 1.053 91 T CA 1.239 63.342 62.100 0.004 0.000 0.964 91 T CB 0.589 69.458 68.868 0.002 0.000 1.005 91 T HN 0.744 nan 8.240 nan 0.000 0.532 92 E N 1.435 121.641 120.200 0.010 0.000 2.166 92 E HA 0.444 4.795 4.350 0.002 0.000 0.275 92 E C -1.026 175.583 176.600 0.015 0.000 0.941 92 E CA -0.775 55.633 56.400 0.014 0.000 0.784 92 E CB 1.726 31.435 29.700 0.015 0.000 1.115 92 E HN 0.053 nan 8.360 nan 0.000 0.399 93 V N 6.010 125.936 119.914 0.020 0.000 2.415 93 V HA 0.001 4.122 4.120 0.002 0.000 0.267 93 V C 1.101 177.211 176.094 0.026 0.000 1.042 93 V CA 0.090 62.402 62.300 0.021 0.000 1.000 93 V CB 0.678 32.524 31.823 0.038 0.000 1.015 93 V HN 0.690 nan 8.190 nan 0.000 0.478 94 V N 1.977 121.902 119.914 0.019 0.000 3.643 94 V HA 0.767 4.888 4.120 0.002 0.000 0.280 94 V C 0.579 176.699 176.094 0.044 0.000 1.351 94 V CA 0.560 62.878 62.300 0.030 0.000 1.073 94 V CB 0.134 31.974 31.823 0.028 0.000 0.863 94 V HN 0.861 nan 8.190 nan 0.000 0.436 95 A N -0.157 122.683 122.820 0.034 0.000 2.540 95 A HA 0.804 5.125 4.320 0.002 0.000 0.297 95 A C -0.964 176.650 177.584 0.049 0.000 1.056 95 A CA -0.462 51.621 52.037 0.076 0.000 0.700 95 A CB 1.596 20.674 19.000 0.131 0.000 1.280 95 A HN 0.374 nan 8.150 nan 0.000 0.398 96 E N 0.055 120.327 120.200 0.119 0.000 2.331 96 E HA 0.537 4.889 4.350 0.002 0.000 0.275 96 E C -2.130 174.548 176.600 0.131 0.000 0.895 96 E CA -0.546 55.891 56.400 0.062 0.000 0.753 96 E CB 2.774 32.548 29.700 0.123 0.000 1.216 96 E HN 0.667 nan 8.360 nan 0.000 0.434 97 Y N 1.926 122.088 120.300 -0.231 0.000 2.441 97 Y HA 0.448 5.000 4.550 0.002 0.000 0.334 97 Y C -2.190 173.378 175.900 -0.554 0.000 1.061 97 Y CA -0.593 57.386 58.100 -0.202 0.000 1.032 97 Y CB 1.217 39.648 38.460 -0.048 0.000 1.266 97 Y HN 0.499 nan 8.280 nan 0.000 0.441 98 Y N 4.638 124.574 120.300 -0.606 0.000 2.406 98 Y HA 0.514 5.065 4.550 0.002 0.000 0.340 98 Y C -0.285 175.201 175.900 -0.691 0.000 0.975 98 Y CA -1.306 56.538 58.100 -0.427 0.000 1.056 98 Y CB 1.592 40.053 38.460 0.001 0.000 1.210 98 Y HN 0.689 nan 8.280 nan 0.000 0.448 99 R N 1.506 121.836 120.500 -0.285 0.000 2.738 99 R HA 0.679 5.020 4.340 0.002 0.000 0.268 99 R C -0.077 176.235 176.300 0.020 0.000 1.062 99 R CA -0.423 55.603 56.100 -0.124 0.000 1.158 99 R CB 0.423 30.760 30.300 0.061 0.000 1.046 99 R HN 0.721 nan 8.270 nan 0.000 0.493 100 A N 1.059 123.893 122.820 0.023 0.000 2.567 100 A HA 0.357 4.678 4.320 0.002 0.000 0.240 100 A C 1.448 179.079 177.584 0.079 0.000 1.053 100 A CA 0.598 52.660 52.037 0.043 0.000 0.755 100 A CB -0.802 18.196 19.000 -0.002 0.000 0.978 100 A HN 1.307 nan 8.150 nan 0.000 0.507 101 G N 0.761 109.608 108.800 0.079 0.000 2.217 101 G HA2 -0.225 3.736 3.960 0.002 0.000 0.246 101 G HA3 -0.225 3.736 3.960 0.002 0.000 0.246 101 G C 0.028 174.999 174.900 0.119 0.000 0.990 101 G CA 0.421 45.566 45.100 0.076 0.000 0.627 101 G HN 1.443 nan 8.290 nan 0.000 0.522 102 F N 2.353 122.310 119.950 0.011 0.000 2.427 102 F HA 0.738 5.266 4.527 0.002 0.000 0.348 102 F C 0.412 176.198 175.800 -0.024 0.000 1.125 102 F CA -0.278 57.737 58.000 0.024 0.000 0.989 102 F CB 1.211 40.267 39.000 0.094 0.000 1.165 102 F HN 0.403 nan 8.300 nan 0.000 0.442 103 A N 7.305 129.901 122.820 -0.374 0.000 2.322 103 A HA 0.451 4.772 4.320 0.002 0.000 0.269 103 A C -1.898 175.390 177.584 -0.492 0.000 1.094 103 A CA -1.378 50.458 52.037 -0.335 0.000 0.807 103 A CB 0.230 19.045 19.000 -0.308 0.000 1.047 103 A HN 0.659 nan 8.150 nan 0.000 0.487 104 P HA -0.168 nan 4.420 nan 0.000 0.216 104 P C 0.415 177.460 177.300 -0.425 0.000 1.150 104 P CA 1.830 64.294 63.100 -1.061 0.000 0.843 104 P CB 0.087 31.338 31.700 -0.748 0.000 0.787 105 D N -2.697 117.528 120.400 -0.291 0.000 2.388 105 D HA 0.034 4.675 4.640 0.002 0.000 0.221 105 D C -0.138 176.050 176.300 -0.186 0.000 1.133 105 D CA -0.169 53.738 54.000 -0.155 0.000 0.831 105 D CB -0.713 40.020 40.800 -0.111 0.000 0.962 105 D HN 0.014 nan 8.370 nan 0.000 0.502 106 D N 1.193 121.367 120.400 -0.378 0.000 2.382 106 D HA 0.179 4.821 4.640 0.002 0.000 0.240 106 D C 0.550 176.735 176.300 -0.190 0.000 1.146 106 D CA 0.093 53.792 54.000 -0.502 0.000 0.897 106 D CB 1.085 41.150 40.800 -1.224 0.000 1.197 106 D HN 0.066 nan 8.370 nan 0.000 0.432 107 R N 0.900 121.359 120.500 -0.070 0.000 2.536 107 R HA 0.399 4.740 4.340 0.002 0.000 0.279 107 R C 0.010 176.478 176.300 0.280 0.000 1.001 107 R CA -0.642 55.531 56.100 0.122 0.000 1.027 107 R CB 1.389 31.706 30.300 0.028 0.000 1.096 107 R HN 0.478 nan 8.270 nan 0.000 0.502 108 H N 1.855 121.050 119.070 0.209 0.000 2.771 108 H HA 0.182 4.739 4.556 0.002 0.000 0.361 108 H C -1.178 174.182 175.328 0.054 0.000 1.108 108 H CA -0.936 55.222 56.048 0.184 0.000 1.201 108 H CB 1.639 31.518 29.762 0.196 0.000 1.681 108 H HN 0.310 nan 8.280 nan 0.000 0.534 109 L N 4.835 126.046 121.223 -0.020 0.000 2.525 109 L HA -0.004 4.337 4.340 0.002 0.000 0.278 109 L C 0.306 177.294 176.870 0.197 0.000 1.218 109 L CA 0.545 55.393 54.840 0.013 0.000 0.878 109 L CB 0.136 42.105 42.059 -0.150 0.000 1.127 109 L HN 0.722 nan 8.230 nan 0.000 0.492 110 L N 4.847 126.146 121.223 0.126 0.000 2.554 110 L HA 0.046 4.387 4.340 0.002 0.000 0.225 110 L C 1.232 178.178 176.870 0.127 0.000 1.104 110 L CA -0.296 54.620 54.840 0.127 0.000 0.866 110 L CB -0.144 41.970 42.059 0.093 0.000 1.047 110 L HN 0.745 nan 8.230 nan 0.000 0.468 111 M N -0.626 119.065 119.600 0.151 0.000 7.319 111 M HA -0.387 4.094 4.480 0.002 0.000 0.312 111 M C 1.576 177.983 176.300 0.179 0.000 0.480 111 M CA 1.761 57.182 55.300 0.202 0.000 1.311 111 M CB -1.698 31.022 32.600 0.200 0.000 0.421 111 M HN 0.065 nan 8.290 nan 0.000 0.892 112 S N 0.252 116.081 115.700 0.216 0.000 2.603 112 S HA 0.077 4.548 4.470 0.002 0.000 0.229 112 S C 1.667 176.385 174.600 0.196 0.000 0.972 112 S CA 0.807 59.158 58.200 0.252 0.000 0.935 112 S CB -0.273 63.179 63.200 0.421 0.000 0.769 112 S HN 0.417 nan 8.310 nan 0.000 0.536 113 V N 1.606 121.605 119.914 0.141 0.000 2.568 113 V HA -0.175 3.946 4.120 0.002 0.000 0.253 113 V C 2.221 178.331 176.094 0.027 0.000 1.072 113 V CA 1.618 63.961 62.300 0.072 0.000 1.084 113 V CB -0.885 30.986 31.823 0.080 0.000 0.676 113 V HN 0.463 nan 8.190 nan 0.000 0.469 114 S N -0.256 115.482 115.700 0.062 0.000 2.387 114 S HA -0.278 4.193 4.470 0.002 0.000 0.230 114 S C 1.950 176.571 174.600 0.035 0.000 1.035 114 S CA 1.639 59.867 58.200 0.048 0.000 1.014 114 S CB -0.298 62.928 63.200 0.043 0.000 0.836 114 S HN 0.654 nan 8.310 nan 0.000 0.466 115 K N 1.112 121.537 120.400 0.043 0.000 2.097 115 K HA -0.011 4.310 4.320 0.002 0.000 0.206 115 K C 2.365 178.918 176.600 -0.078 0.000 1.049 115 K CA 1.471 57.778 56.287 0.033 0.000 0.933 115 K CB -0.265 32.305 32.500 0.118 0.000 0.717 115 K HN 0.210 nan 8.250 nan 0.000 0.442 116 S N 1.455 116.999 115.700 -0.260 0.000 2.402 116 S HA -0.034 4.437 4.470 0.002 0.000 0.229 116 S C 1.902 176.338 174.600 -0.273 0.000 1.021 116 S CA 0.854 58.660 58.200 -0.657 0.000 0.974 116 S CB -0.172 62.191 63.200 -1.395 0.000 0.800 116 S HN 0.197 nan 8.310 nan 0.000 0.484 117 L N 0.409 121.588 121.223 -0.073 0.000 2.056 117 L HA -0.106 4.235 4.340 0.002 0.000 0.207 117 L C 2.756 179.714 176.870 0.148 0.000 1.078 117 L CA 0.842 55.739 54.840 0.095 0.000 0.749 117 L CB -0.822 41.316 42.059 0.132 0.000 0.901 117 L HN 0.453 nan 8.230 nan 0.000 0.433 118 C N 0.817 120.206 119.300 0.149 0.000 2.432 118 C HA -0.096 4.365 4.460 0.002 0.000 0.277 118 C C 2.931 178.010 174.990 0.149 0.000 1.249 118 C CA 1.026 60.166 59.018 0.203 0.000 1.725 118 C CB -1.234 26.564 27.740 0.096 0.000 2.028 118 C HN 0.647 nan 8.230 nan 0.000 0.477 119 G N -0.482 108.397 108.800 0.132 0.000 2.450 119 G HA2 -0.181 3.780 3.960 0.002 0.000 0.220 119 G HA3 -0.181 3.780 3.960 0.002 0.000 0.220 119 G C 1.748 176.812 174.900 0.274 0.000 1.130 119 G CA 1.640 46.881 45.100 0.235 0.000 0.760 119 G HN 0.569 nan 8.290 nan 0.000 0.557 120 T N 0.748 115.449 114.554 0.245 0.000 2.777 120 T HA -0.092 4.259 4.350 0.002 0.000 0.266 120 T C 2.567 177.225 174.700 -0.070 0.000 1.040 120 T CA 1.161 63.359 62.100 0.165 0.000 1.141 120 T CB -0.202 68.818 68.868 0.253 0.000 0.868 120 T HN 0.087 nan 8.240 nan 0.000 0.444 121 V N 1.335 121.254 119.914 0.008 0.000 2.343 121 V HA -0.146 3.975 4.120 0.002 0.000 0.247 121 V C 2.675 178.635 176.094 -0.223 0.000 1.051 121 V CA 1.250 63.510 62.300 -0.065 0.000 1.036 121 V CB -0.771 31.091 31.823 0.065 0.000 0.654 121 V HN 0.310 nan 8.190 nan 0.000 0.451 122 V N 1.106 120.924 119.914 -0.160 0.000 2.332 122 V HA -0.230 3.891 4.120 0.002 0.000 0.248 122 V C 2.662 178.461 176.094 -0.491 0.000 1.055 122 V CA 2.263 64.427 62.300 -0.227 0.000 1.038 122 V CB -1.497 30.290 31.823 -0.059 0.000 0.651 122 V HN 0.620 nan 8.190 nan 0.000 0.450 123 G N -0.151 108.103 108.800 -0.910 0.000 2.440 123 G HA2 -0.216 3.745 3.960 0.002 0.000 0.218 123 G HA3 -0.216 3.745 3.960 0.002 0.000 0.218 123 G C 1.648 176.016 174.900 -0.887 0.000 1.154 123 G CA 1.266 45.279 45.100 -1.812 0.000 0.767 123 G HN 0.409 nan 8.290 nan 0.000 0.552 124 V N 0.995 120.568 119.914 -0.567 0.000 2.332 124 V HA -0.151 3.970 4.120 0.002 0.000 0.248 124 V C 2.866 178.787 176.094 -0.287 0.000 1.055 124 V CA 1.552 63.660 62.300 -0.321 0.000 1.038 124 V CB -0.463 31.240 31.823 -0.199 0.000 0.651 124 V HN 0.353 nan 8.190 nan 0.000 0.450 125 L N -0.588 120.416 121.223 -0.364 0.000 2.217 125 L HA -0.074 4.267 4.340 0.002 0.000 0.211 125 L C 2.386 179.139 176.870 -0.194 0.000 1.107 125 L CA 0.602 55.271 54.840 -0.286 0.000 0.783 125 L CB -0.503 41.357 42.059 -0.332 0.000 0.919 125 L HN 0.199 nan 8.230 nan 0.000 0.442 126 V N -0.365 119.418 119.914 -0.218 0.000 2.358 126 V HA -0.252 3.870 4.120 0.002 0.000 0.246 126 V C 2.065 178.127 176.094 -0.053 0.000 1.047 126 V CA 1.694 63.932 62.300 -0.104 0.000 1.035 126 V CB -0.451 31.341 31.823 -0.052 0.000 0.658 126 V HN 0.407 nan 8.190 nan 0.000 0.452 127 D N 0.245 120.590 120.400 -0.091 0.000 2.149 127 D HA -0.175 4.467 4.640 0.002 0.000 0.198 127 D C 2.082 178.372 176.300 -0.016 0.000 0.990 127 D CA 1.302 55.282 54.000 -0.033 0.000 0.839 127 D CB -0.156 40.614 40.800 -0.050 0.000 0.948 127 D HN 0.565 nan 8.370 nan 0.000 0.460 128 E N -0.524 119.655 120.200 -0.035 0.000 2.502 128 E HA 0.161 4.512 4.350 0.002 0.000 0.194 128 E C 1.182 177.783 176.600 0.002 0.000 1.062 128 E CA 0.350 56.745 56.400 -0.008 0.000 0.867 128 E CB 0.268 29.966 29.700 -0.004 0.000 0.888 128 E HN 0.278 nan 8.360 nan 0.000 0.510 129 G N 1.952 110.751 108.800 -0.002 0.000 2.148 129 G HA2 -0.358 3.604 3.960 0.002 0.000 0.254 129 G HA3 -0.358 3.604 3.960 0.002 0.000 0.254 129 G C 0.882 175.796 174.900 0.025 0.000 0.981 129 G CA 0.535 45.646 45.100 0.019 0.000 0.670 129 G HN 0.270 nan 8.290 nan 0.000 0.528 130 R N -0.798 119.699 120.500 -0.005 0.000 2.210 130 R HA 0.358 4.699 4.340 0.002 0.000 0.203 130 R C 0.920 177.202 176.300 -0.031 0.000 1.010 130 R CA 0.667 56.767 56.100 0.000 0.000 1.008 130 R CB 0.456 30.737 30.300 -0.031 0.000 0.923 130 R HN 0.487 nan 8.270 nan 0.000 0.469 131 I N 1.000 121.515 120.570 -0.092 0.000 2.498 131 I HA 0.141 4.313 4.170 0.002 0.000 0.290 131 I C -1.061 175.058 176.117 0.003 0.000 1.032 131 I CA -0.960 60.231 61.300 -0.182 0.000 1.073 131 I CB 2.260 40.062 38.000 -0.329 0.000 1.251 131 I HN -0.184 nan 8.210 nan 0.000 0.426 132 D N 8.411 128.902 120.400 0.151 0.000 2.427 132 D HA 0.321 4.962 4.640 0.002 0.000 0.226 132 D C -1.885 174.509 176.300 0.158 0.000 1.076 132 D CA -2.296 51.795 54.000 0.152 0.000 0.849 132 D CB 2.038 42.937 40.800 0.166 0.000 1.052 132 D HN 0.126 nan 8.370 nan 0.000 0.515 133 P HA -0.096 nan 4.420 nan 0.000 0.220 133 P C 0.827 178.196 177.300 0.115 0.000 1.144 133 P CA 0.920 64.095 63.100 0.124 0.000 0.800 133 P CB 0.298 32.081 31.700 0.137 0.000 0.772 134 A N -1.621 121.260 122.820 0.103 0.000 2.067 134 A HA -0.069 4.252 4.320 0.002 0.000 0.217 134 A C 1.365 178.994 177.584 0.075 0.000 1.156 134 A CA 0.737 52.821 52.037 0.077 0.000 0.683 134 A CB -0.580 18.456 19.000 0.059 0.000 0.808 134 A HN 0.118 nan 8.150 nan 0.000 0.455 135 Q N 0.500 120.364 119.800 0.108 0.000 2.354 135 Q HA 0.251 4.592 4.340 0.002 0.000 0.244 135 Q C -2.436 173.614 176.000 0.084 0.000 0.969 135 Q CA -2.006 53.843 55.803 0.077 0.000 0.885 135 Q CB 0.382 29.168 28.738 0.080 0.000 1.241 135 Q HN 0.273 nan 8.270 nan 0.000 0.461 136 P HA 0.010 nan 4.420 nan 0.000 0.272 136 P C 0.774 178.099 177.300 0.042 0.000 1.223 136 P CA -0.071 63.040 63.100 0.019 0.000 0.784 136 P CB 0.739 32.424 31.700 -0.025 0.000 0.923 137 V N 2.066 122.022 119.914 0.070 0.000 2.370 137 V HA -0.268 3.853 4.120 0.002 0.000 0.252 137 V C 2.523 178.607 176.094 -0.015 0.000 1.068 137 V CA 3.011 65.355 62.300 0.073 0.000 1.061 137 V CB -2.052 29.797 31.823 0.044 0.000 0.656 137 V HN 0.732 nan 8.190 nan 0.000 0.455 138 T N -1.674 112.839 114.554 -0.069 0.000 3.051 138 T HA -0.169 4.182 4.350 0.002 0.000 0.269 138 T C 1.604 176.191 174.700 -0.188 0.000 1.127 138 T CA 1.281 63.304 62.100 -0.128 0.000 1.107 138 T CB -0.262 68.546 68.868 -0.100 0.000 0.898 138 T HN 0.511 nan 8.240 nan 0.000 0.517 139 E N 0.728 120.766 120.200 -0.269 0.000 2.204 139 E HA -0.101 4.250 4.350 0.002 0.000 0.194 139 E C 1.007 177.235 176.600 -0.620 0.000 0.989 139 E CA 1.230 57.337 56.400 -0.488 0.000 0.824 139 E CB -0.362 28.919 29.700 -0.698 0.000 0.756 139 E HN 0.788 nan 8.360 nan 0.000 0.477 140 Y N -1.644 118.587 120.300 -0.114 0.000 2.581 140 Y HA 0.322 4.873 4.550 0.002 0.000 0.271 140 Y C 0.379 176.151 175.900 -0.214 0.000 1.100 140 Y CA -0.081 57.942 58.100 -0.129 0.000 1.281 140 Y CB 1.057 39.453 38.460 -0.107 0.000 1.237 140 Y HN -0.191 nan 8.280 nan 0.000 0.514 141 V N 2.474 122.280 119.914 -0.180 0.000 2.315 141 V HA 0.225 4.347 4.120 0.002 0.000 0.265 141 V C -2.069 173.824 176.094 -0.334 0.000 1.019 141 V CA -1.406 60.640 62.300 -0.424 0.000 0.824 141 V CB 1.132 32.422 31.823 -0.890 0.000 1.072 141 V HN -0.008 nan 8.190 nan 0.000 0.448 142 P HA -0.134 nan 4.420 nan 0.000 0.217 142 P C 1.208 178.419 177.300 -0.149 0.000 1.148 142 P CA 1.082 64.085 63.100 -0.162 0.000 0.828 142 P CB 0.416 32.042 31.700 -0.123 0.000 0.783 143 E N -1.120 118.976 120.200 -0.172 0.000 2.472 143 E HA -0.028 4.323 4.350 0.002 0.000 0.200 143 E C 1.429 177.973 176.600 -0.094 0.000 1.046 143 E CA 0.435 56.780 56.400 -0.092 0.000 0.871 143 E CB -0.819 28.885 29.700 0.007 0.000 0.806 143 E HN 0.280 nan 8.360 nan 0.000 0.533 144 L N 0.157 121.262 121.223 -0.197 0.000 2.591 144 L HA 0.217 4.558 4.340 0.002 0.000 0.228 144 L C 0.716 177.557 176.870 -0.047 0.000 1.133 144 L CA -0.553 54.217 54.840 -0.117 0.000 0.880 144 L CB -0.141 41.803 42.059 -0.192 0.000 1.033 144 L HN 0.025 nan 8.230 nan 0.000 0.450 145 A N -0.110 122.673 122.820 -0.061 0.000 2.531 145 A HA 0.352 4.673 4.320 0.002 0.000 0.236 145 A C 1.493 179.061 177.584 -0.026 0.000 1.062 145 A CA 0.762 52.773 52.037 -0.043 0.000 0.760 145 A CB -0.176 18.795 19.000 -0.049 0.000 0.995 145 A HN 0.576 nan 8.150 nan 0.000 0.501 146 G N 0.761 109.545 108.800 -0.027 0.000 2.205 146 G HA2 -0.184 3.777 3.960 0.002 0.000 0.261 146 G HA3 -0.184 3.777 3.960 0.002 0.000 0.261 146 G C 0.632 175.516 174.900 -0.026 0.000 0.980 146 G CA 1.194 46.279 45.100 -0.025 0.000 0.632 146 G HN 2.220 nan 8.290 nan 0.000 0.533 147 S N -1.507 114.183 115.700 -0.017 0.000 2.758 147 S HA 0.674 5.145 4.470 0.002 0.000 0.292 147 S C 1.290 175.851 174.600 -0.064 0.000 1.131 147 S CA 0.332 58.520 58.200 -0.020 0.000 0.997 147 S CB 1.845 65.073 63.200 0.047 0.000 1.111 147 S HN 1.218 nan 8.310 nan 0.000 0.552 148 V N 0.445 120.273 119.914 -0.143 0.000 2.867 148 V HA -0.053 4.068 4.120 0.002 0.000 0.260 148 V C 0.782 176.652 176.094 -0.374 0.000 1.099 148 V CA 1.424 63.555 62.300 -0.282 0.000 1.122 148 V CB -1.182 30.398 31.823 -0.405 0.000 0.708 148 V HN 0.823 nan 8.190 nan 0.000 0.490 149 Y N -0.461 119.798 120.300 -0.069 0.000 2.470 149 Y HA 0.301 4.852 4.550 0.002 0.000 0.284 149 Y C 0.804 176.661 175.900 -0.071 0.000 1.188 149 Y CA -0.333 57.726 58.100 -0.068 0.000 1.269 149 Y CB 0.030 38.444 38.460 -0.076 0.000 1.094 149 Y HN 0.241 nan 8.280 nan 0.000 0.518 150 D N 0.025 120.435 120.400 0.015 0.000 2.380 150 D HA 0.399 5.040 4.640 0.002 0.000 0.230 150 D C 0.977 177.262 176.300 -0.026 0.000 1.154 150 D CA 0.919 54.913 54.000 -0.011 0.000 0.859 150 D CB 0.572 41.356 40.800 -0.026 0.000 1.045 150 D HN 0.454 nan 8.370 nan 0.000 0.495 151 G N 4.698 113.488 108.800 -0.015 0.000 3.131 151 G HA2 -0.183 3.778 3.960 0.002 0.000 0.198 151 G HA3 -0.183 3.778 3.960 0.002 0.000 0.198 151 G C -1.953 172.945 174.900 -0.004 0.000 1.435 151 G CA -0.495 44.594 45.100 -0.019 0.000 1.016 151 G HN 0.544 nan 8.290 nan 0.000 0.499 152 P HA 0.440 nan 4.420 nan 0.000 0.269 152 P C 0.381 177.714 177.300 0.054 0.000 1.215 152 P CA 0.649 63.763 63.100 0.023 0.000 0.780 152 P CB 1.107 32.819 31.700 0.019 0.000 0.898 153 S N 0.176 115.911 115.700 0.058 0.000 2.652 153 S HA 0.159 4.631 4.470 0.002 0.000 0.270 153 S C 1.229 175.890 174.600 0.101 0.000 1.243 153 S CA -0.683 57.563 58.200 0.076 0.000 0.999 153 S CB 0.462 63.702 63.200 0.067 0.000 0.973 153 S HN 0.145 nan 8.310 nan 0.000 0.544 154 V N 1.232 121.218 119.914 0.120 0.000 2.407 154 V HA -0.129 3.993 4.120 0.002 0.000 0.248 154 V C 2.326 178.487 176.094 0.111 0.000 1.055 154 V CA 1.788 64.156 62.300 0.113 0.000 1.049 154 V CB -1.098 30.789 31.823 0.106 0.000 0.662 154 V HN 0.822 nan 8.190 nan 0.000 0.455 155 L N -0.012 121.277 121.223 0.109 0.000 2.083 155 L HA -0.182 4.159 4.340 0.002 0.000 0.209 155 L C 2.404 179.335 176.870 0.102 0.000 1.083 155 L CA 1.867 56.771 54.840 0.107 0.000 0.752 155 L CB -0.692 41.419 42.059 0.088 0.000 0.899 155 L HN 0.342 nan 8.230 nan 0.000 0.433 156 Q N -1.475 118.379 119.800 0.090 0.000 2.224 156 Q HA -0.138 4.203 4.340 0.002 0.000 0.203 156 Q C 2.116 178.173 176.000 0.096 0.000 0.970 156 Q CA 1.511 57.363 55.803 0.082 0.000 0.865 156 Q CB -0.056 28.717 28.738 0.059 0.000 0.922 156 Q HN 0.467 nan 8.270 nan 0.000 0.445 157 V N 0.745 120.730 119.914 0.117 0.000 2.323 157 V HA -0.242 3.880 4.120 0.002 0.000 0.244 157 V C 2.138 178.310 176.094 0.129 0.000 1.041 157 V CA 1.376 63.755 62.300 0.131 0.000 1.025 157 V CB -0.473 31.425 31.823 0.125 0.000 0.656 157 V HN 0.342 nan 8.190 nan 0.000 0.451 158 L N 0.051 121.360 121.223 0.144 0.000 2.081 158 L HA -0.222 4.119 4.340 0.002 0.000 0.212 158 L C 1.911 178.922 176.870 0.234 0.000 1.080 158 L CA 1.619 56.569 54.840 0.182 0.000 0.754 158 L CB -0.474 41.699 42.059 0.190 0.000 0.893 158 L HN 0.368 nan 8.230 nan 0.000 0.433 159 D N -1.107 119.417 120.400 0.208 0.000 2.339 159 D HA 0.086 4.727 4.640 0.002 0.000 0.217 159 D C 0.782 177.246 176.300 0.273 0.000 1.050 159 D CA 0.161 54.331 54.000 0.283 0.000 0.856 159 D CB 0.305 41.212 40.800 0.179 0.000 0.922 159 D HN 0.128 nan 8.370 nan 0.000 0.518 160 M N 0.265 119.944 119.600 0.132 0.000 2.253 160 M HA -0.273 4.209 4.480 0.002 0.000 0.195 160 M C -0.583 175.677 176.300 -0.067 0.000 0.512 160 M CA 0.670 55.936 55.300 -0.058 0.000 0.442 160 M CB -1.707 30.712 32.600 -0.302 0.000 1.189 160 M HN 0.102 nan 8.290 nan 0.000 0.923 161 Q N 0.644 120.450 119.800 0.010 0.000 2.553 161 Q HA 0.566 4.907 4.340 0.002 0.000 0.395 161 Q C -0.487 175.493 176.000 -0.034 0.000 0.971 161 Q CA -0.009 55.802 55.803 0.012 0.000 1.090 161 Q CB 0.767 29.547 28.738 0.069 0.000 1.328 161 Q HN 0.598 nan 8.270 nan 0.000 0.413 162 I N -0.021 120.491 120.570 -0.096 0.000 2.466 162 I HA 0.224 4.395 4.170 0.002 0.000 0.289 162 I C -0.130 175.890 176.117 -0.163 0.000 1.026 162 I CA -0.824 60.399 61.300 -0.127 0.000 1.078 162 I CB 2.215 40.115 38.000 -0.167 0.000 1.249 162 I HN 0.001 nan 8.210 nan 0.000 0.429 163 S N 7.008 122.627 115.700 -0.136 0.000 2.481 163 S HA 0.590 5.061 4.470 0.002 0.000 0.276 163 S C -0.518 173.991 174.600 -0.152 0.000 1.247 163 S CA -0.109 58.016 58.200 -0.124 0.000 1.053 163 S CB -0.107 63.042 63.200 -0.084 0.000 0.925 163 S HN 0.396 nan 8.310 nan 0.000 0.491 164 I N 3.483 123.969 120.570 -0.139 0.000 2.582 164 I HA 0.260 4.432 4.170 0.002 0.000 0.292 164 I C -0.738 175.355 176.117 -0.040 0.000 1.066 164 I CA -0.907 60.316 61.300 -0.129 0.000 1.053 164 I CB 2.085 39.987 38.000 -0.164 0.000 1.241 164 I HN 0.450 nan 8.210 nan 0.000 0.421 165 D N 5.570 125.953 120.400 -0.028 0.000 2.416 165 D HA 0.040 4.681 4.640 0.002 0.000 0.240 165 D C -1.339 175.008 176.300 0.078 0.000 1.250 165 D CA 0.536 54.541 54.000 0.009 0.000 0.967 165 D CB -0.056 40.731 40.800 -0.022 0.000 1.059 165 D HN 0.371 nan 8.370 nan 0.000 0.512 166 Y N 3.909 124.184 120.300 -0.041 0.000 2.445 166 Y HA 0.221 4.773 4.550 0.002 0.000 0.332 166 Y C -0.531 175.378 175.900 0.015 0.000 1.037 166 Y CA -1.199 56.898 58.100 -0.005 0.000 1.296 166 Y CB 0.476 38.926 38.460 -0.017 0.000 1.099 166 Y HN 0.150 nan 8.280 nan 0.000 0.496 167 N N 3.749 122.421 118.700 -0.047 0.000 2.452 167 N HA -0.004 4.737 4.740 0.002 0.000 0.266 167 N C 0.376 175.887 175.510 0.003 0.000 1.175 167 N CA 0.528 53.572 53.050 -0.011 0.000 0.945 167 N CB 0.900 39.362 38.487 -0.041 0.000 1.063 167 N HN 0.689 nan 8.380 nan 0.000 0.472 168 E N 1.139 121.403 120.200 0.106 0.000 2.465 168 E HA -0.046 4.305 4.350 0.002 0.000 0.191 168 E C -0.572 176.101 176.600 0.122 0.000 1.053 168 E CA -0.012 56.493 56.400 0.174 0.000 0.869 168 E CB 0.045 29.874 29.700 0.215 0.000 0.977 168 E HN 0.569 nan 8.360 nan 0.000 0.483 169 D N 0.985 121.399 120.400 0.024 0.000 2.383 169 D HA -0.066 4.575 4.640 0.002 0.000 0.245 169 D C 0.682 176.953 176.300 -0.049 0.000 1.263 169 D CA -0.287 53.664 54.000 -0.082 0.000 0.936 169 D CB -0.111 40.646 40.800 -0.073 0.000 1.053 169 D HN 0.164 nan 8.370 nan 0.000 0.507 170 Y N 1.508 121.845 120.300 0.062 0.000 2.529 170 Y HA 0.086 4.637 4.550 0.002 0.000 0.290 170 Y C 1.541 177.475 175.900 0.057 0.000 1.177 170 Y CA -0.087 58.049 58.100 0.060 0.000 1.305 170 Y CB -0.490 38.023 38.460 0.089 0.000 1.047 170 Y HN 0.184 nan 8.280 nan 0.000 0.522 171 V N -2.715 117.176 119.914 -0.040 0.000 3.608 171 V HA 0.086 4.207 4.120 0.002 0.000 0.269 171 V C 0.111 176.219 176.094 0.025 0.000 1.245 171 V CA 0.430 62.743 62.300 0.021 0.000 1.138 171 V CB 0.028 31.820 31.823 -0.052 0.000 0.841 171 V HN 0.247 nan 8.190 nan 0.000 0.451 172 D N 1.179 121.586 120.400 0.012 0.000 2.373 172 D HA 0.383 5.024 4.640 0.002 0.000 0.227 172 D C -1.876 174.440 176.300 0.026 0.000 1.091 172 D CA -2.396 51.611 54.000 0.013 0.000 0.840 172 D CB 2.069 42.865 40.800 -0.006 0.000 1.060 172 D HN 0.093 nan 8.370 nan 0.000 0.502 173 P HA -0.082 nan 4.420 nan 0.000 0.221 173 P C 0.724 178.036 177.300 0.020 0.000 1.145 173 P CA 0.890 64.010 63.100 0.033 0.000 0.795 173 P CB 0.306 32.027 31.700 0.036 0.000 0.775 174 A N -0.659 122.169 122.820 0.013 0.000 2.169 174 A HA 0.082 4.404 4.320 0.002 0.000 0.212 174 A C 1.164 178.744 177.584 -0.007 0.000 1.153 174 A CA 0.231 52.273 52.037 0.008 0.000 0.756 174 A CB -1.062 17.943 19.000 0.007 0.000 0.813 174 A HN 0.311 nan 8.150 nan 0.000 0.471 175 S N -0.144 115.546 115.700 -0.017 0.000 2.573 175 S HA 0.133 4.604 4.470 0.002 0.000 0.277 175 S C 0.585 175.128 174.600 -0.095 0.000 1.346 175 S CA 0.211 58.380 58.200 -0.051 0.000 1.034 175 S CB 0.775 63.953 63.200 -0.037 0.000 0.879 175 S HN 0.329 nan 8.310 nan 0.000 0.528 176 E N 1.015 121.093 120.200 -0.202 0.000 2.110 176 E HA -0.081 4.271 4.350 0.002 0.000 0.193 176 E C 1.919 178.255 176.600 -0.440 0.000 0.988 176 E CA 1.085 57.300 56.400 -0.308 0.000 0.804 176 E CB -0.541 28.748 29.700 -0.684 0.000 0.745 176 E HN 0.544 nan 8.360 nan 0.000 0.458 177 V N 0.407 120.055 119.914 -0.443 0.000 2.343 177 V HA -0.263 3.858 4.120 0.002 0.000 0.247 177 V C 1.792 177.840 176.094 -0.077 0.000 1.051 177 V CA 1.718 63.926 62.300 -0.154 0.000 1.036 177 V CB -0.100 31.769 31.823 0.076 0.000 0.654 177 V HN 0.257 nan 8.190 nan 0.000 0.451 178 Q N -0.423 119.348 119.800 -0.049 0.000 2.123 178 Q HA -0.110 4.232 4.340 0.002 0.000 0.199 178 Q C 2.261 178.213 176.000 -0.081 0.000 0.966 178 Q CA 2.152 57.944 55.803 -0.019 0.000 0.845 178 Q CB -0.930 27.825 28.738 0.027 0.000 0.907 178 Q HN 0.670 nan 8.270 nan 0.000 0.439 179 T N 0.094 114.578 114.554 -0.117 0.000 2.788 179 T HA -0.157 4.195 4.350 0.002 0.000 0.268 179 T C 1.693 176.125 174.700 -0.448 0.000 1.044 179 T CA 1.436 63.442 62.100 -0.157 0.000 1.139 179 T CB -0.336 68.531 68.868 -0.001 0.000 0.867 179 T HN 0.495 nan 8.240 nan 0.000 0.454 180 H N 0.217 118.752 119.070 -0.892 0.000 2.352 180 H HA -0.064 4.494 4.556 0.002 0.000 0.299 180 H C 2.517 177.507 175.328 -0.563 0.000 1.097 180 H CA 0.989 56.318 56.048 -1.198 0.000 1.311 180 H CB -0.292 28.997 29.762 -0.790 0.000 1.377 180 H HN 0.398 nan 8.280 nan 0.000 0.504 181 G N 0.171 108.817 108.800 -0.258 0.000 2.418 181 G HA2 -0.227 3.734 3.960 0.002 0.000 0.217 181 G HA3 -0.227 3.734 3.960 0.002 0.000 0.217 181 G C 1.727 176.585 174.900 -0.071 0.000 1.158 181 G CA 0.385 45.361 45.100 -0.207 0.000 0.771 181 G HN 0.353 nan 8.290 nan 0.000 0.545 182 R N 0.454 120.916 120.500 -0.064 0.000 2.092 182 R HA 0.002 4.343 4.340 0.002 0.000 0.231 182 R C 2.886 179.169 176.300 -0.029 0.000 1.119 182 R CA 1.276 57.367 56.100 -0.015 0.000 0.970 182 R CB -0.324 29.969 30.300 -0.012 0.000 0.864 182 R HN 0.283 nan 8.270 nan 0.000 0.440 183 S N 0.724 116.365 115.700 -0.097 0.000 2.419 183 S HA -0.079 4.392 4.470 0.002 0.000 0.233 183 S C 1.787 176.363 174.600 -0.039 0.000 1.016 183 S CA 1.166 59.321 58.200 -0.076 0.000 0.974 183 S CB 0.110 63.227 63.200 -0.140 0.000 0.786 183 S HN 0.441 nan 8.310 nan 0.000 0.492 184 A N 0.114 122.909 122.820 -0.042 0.000 2.238 184 A HA 0.541 4.862 4.320 0.002 0.000 0.210 184 A C 1.608 179.270 177.584 0.130 0.000 1.179 184 A CA 0.659 52.693 52.037 -0.005 0.000 0.827 184 A CB -0.486 18.395 19.000 -0.198 0.000 0.856 184 A HN 0.816 nan 8.150 nan 0.000 0.488 185 G N -2.642 106.234 108.800 0.125 0.000 2.143 185 G HA2 -0.275 3.686 3.960 0.002 0.000 0.249 185 G HA3 -0.275 3.686 3.960 0.002 0.000 0.249 185 G C 0.415 175.458 174.900 0.240 0.000 0.981 185 G CA 0.454 45.645 45.100 0.152 0.000 0.665 185 G HN 0.448 nan 8.290 nan 0.000 0.528 186 W N 1.180 122.449 121.300 -0.052 0.000 2.770 186 W HA 0.544 5.206 4.660 0.002 0.000 0.256 186 W C 1.228 177.723 176.519 -0.040 0.000 1.291 186 W CA 0.880 58.192 57.345 -0.056 0.000 1.396 186 W CB 0.201 29.622 29.460 -0.066 0.000 1.114 186 W HN 0.292 nan 8.180 nan 0.000 0.637 187 S N -1.763 114.046 115.700 0.181 0.000 2.638 187 S HA 0.361 4.832 4.470 0.002 0.000 0.274 187 S C -0.426 174.216 174.600 0.071 0.000 1.157 187 S CA -0.830 57.432 58.200 0.103 0.000 0.826 187 S CB 1.535 64.795 63.200 0.100 0.000 1.139 187 S HN -0.337 nan 8.310 nan 0.000 0.474 188 T N 2.816 117.402 114.554 0.054 0.000 2.916 188 T HA 0.170 4.521 4.350 0.002 0.000 0.303 188 T C 0.493 175.221 174.700 0.046 0.000 1.025 188 T CA 0.174 62.301 62.100 0.046 0.000 1.142 188 T CB 0.002 68.895 68.868 0.041 0.000 0.947 188 T HN 0.325 nan 8.240 nan 0.000 0.544 189 R N 2.373 122.900 120.500 0.045 0.000 2.643 189 R HA 0.299 4.640 4.340 0.002 0.000 0.270 189 R C 0.516 176.848 176.300 0.052 0.000 1.061 189 R CA 0.019 56.145 56.100 0.043 0.000 1.107 189 R CB 0.557 30.883 30.300 0.044 0.000 0.999 189 R HN 0.532 nan 8.270 nan 0.000 0.460 190 R N 0.409 120.940 120.500 0.052 0.000 2.832 190 R HA 0.186 4.527 4.340 0.002 0.000 0.271 190 R C -0.554 175.802 176.300 0.093 0.000 0.996 190 R CA -1.115 55.029 56.100 0.073 0.000 0.977 190 R CB 1.115 31.452 30.300 0.062 0.000 1.168 190 R HN 0.531 nan 8.270 nan 0.000 0.482 191 H N -0.232 118.852 119.070 0.023 0.000 2.928 191 H HA 0.136 4.693 4.556 0.001 0.000 0.338 191 H C 1.186 176.528 175.328 0.024 0.000 1.047 191 H CA 2.157 58.219 56.048 0.023 0.000 1.435 191 H CB 0.552 30.326 29.762 0.021 0.000 1.428 191 H HN 0.797 nan 8.280 nan 0.000 0.590 192 G N 3.707 112.221 108.800 -0.476 0.000 2.217 192 G HA2 -0.272 3.690 3.960 0.002 0.000 0.246 192 G HA3 -0.272 3.690 3.960 0.002 0.000 0.246 192 G C 0.113 174.942 174.900 -0.118 0.000 0.990 192 G CA 0.124 45.045 45.100 -0.298 0.000 0.627 192 G HN 0.702 nan 8.290 nan 0.000 0.522 193 D N 2.338 122.698 120.400 -0.066 0.000 2.400 193 D HA 0.439 5.080 4.640 0.002 0.000 0.238 193 D C -1.627 174.673 176.300 -0.001 0.000 1.157 193 D CA -0.556 53.438 54.000 -0.010 0.000 0.889 193 D CB 0.566 41.367 40.800 0.003 0.000 1.199 193 D HN 0.182 nan 8.370 nan 0.000 0.436 194 P HA 0.100 nan 4.420 nan 0.000 0.270 194 P C -0.051 177.265 177.300 0.026 0.000 1.223 194 P CA -0.232 62.900 63.100 0.052 0.000 0.785 194 P CB 0.642 32.422 31.700 0.133 0.000 0.923 195 A N 1.642 124.473 122.820 0.018 0.000 1.968 195 A HA -0.018 4.303 4.320 0.002 0.000 0.217 195 A C 0.510 178.089 177.584 -0.008 0.000 1.169 195 A CA 1.800 53.841 52.037 0.008 0.000 0.638 195 A CB -0.822 18.185 19.000 0.012 0.000 0.812 195 A HN 0.741 nan 8.150 nan 0.000 0.446 196 D N -5.705 114.680 120.400 -0.027 0.000 2.838 196 D HA 0.298 4.939 4.640 0.002 0.000 0.334 196 D C 0.375 176.596 176.300 -0.132 0.000 1.315 196 D CA 0.152 54.094 54.000 -0.096 0.000 0.917 196 D CB -0.156 40.552 40.800 -0.153 0.000 1.435 196 D HN -0.206 nan 8.370 nan 0.000 0.517 197 T N -1.021 113.360 114.554 -0.289 0.000 2.777 197 T HA -0.092 4.259 4.350 0.002 0.000 0.266 197 T C 1.323 175.808 174.700 -0.358 0.000 1.040 197 T CA 1.378 63.325 62.100 -0.255 0.000 1.141 197 T CB -0.588 68.124 68.868 -0.259 0.000 0.868 197 T HN 0.359 nan 8.240 nan 0.000 0.444 198 Y N 1.650 121.577 120.300 -0.622 0.000 2.128 198 Y HA -0.116 4.435 4.550 0.002 0.000 0.284 198 Y C 2.597 178.309 175.900 -0.313 0.000 1.154 198 Y CA 0.899 58.466 58.100 -0.887 0.000 1.149 198 Y CB -0.635 37.071 38.460 -1.256 0.000 0.976 198 Y HN 0.301 nan 8.280 nan 0.000 0.505 199 E N -0.331 119.864 120.200 -0.008 0.000 2.077 199 E HA -0.236 4.115 4.350 0.002 0.000 0.193 199 E C 2.091 178.733 176.600 0.069 0.000 0.989 199 E CA 1.088 57.524 56.400 0.059 0.000 0.800 199 E CB -0.401 29.329 29.700 0.049 0.000 0.746 199 E HN 0.409 nan 8.360 nan 0.000 0.452 200 F N 1.482 121.393 119.950 -0.066 0.000 2.095 200 F HA -0.206 4.322 4.527 0.002 0.000 0.298 200 F C 1.836 177.613 175.800 -0.038 0.000 1.104 200 F CA 1.484 59.441 58.000 -0.072 0.000 1.232 200 F CB -0.282 38.641 39.000 -0.127 0.000 0.987 200 F HN 0.004 nan 8.300 nan 0.000 0.475 201 L N 0.075 121.214 121.223 -0.139 0.000 2.131 201 L HA -0.206 4.135 4.340 0.002 0.000 0.210 201 L C 2.530 179.378 176.870 -0.036 0.000 1.092 201 L CA 1.764 56.522 54.840 -0.137 0.000 0.759 201 L CB -1.314 40.824 42.059 0.131 0.000 0.903 201 L HN 0.372 nan 8.230 nan 0.000 0.435 202 T N -4.593 109.993 114.554 0.053 0.000 3.072 202 T HA -0.117 4.235 4.350 0.002 0.000 0.266 202 T C 1.708 176.389 174.700 -0.030 0.000 1.127 202 T CA 1.179 63.321 62.100 0.069 0.000 1.107 202 T CB -0.569 68.373 68.868 0.123 0.000 0.910 202 T HN 0.462 nan 8.240 nan 0.000 0.513 203 T N -0.150 114.323 114.554 -0.135 0.000 3.081 203 T HA 0.322 4.673 4.350 0.002 0.000 0.255 203 T C 0.702 175.291 174.700 -0.184 0.000 1.113 203 T CA -0.355 61.654 62.100 -0.150 0.000 1.082 203 T CB -0.615 68.153 68.868 -0.167 0.000 0.939 203 T HN 0.391 nan 8.240 nan 0.000 0.506 204 L N 2.183 123.272 121.223 -0.224 0.000 2.416 204 L HA 0.454 4.796 4.340 0.002 0.000 0.272 204 L C 0.629 177.421 176.870 -0.129 0.000 1.161 204 L CA -0.536 54.191 54.840 -0.189 0.000 0.845 204 L CB 0.437 42.401 42.059 -0.157 0.000 1.119 204 L HN 0.120 nan 8.230 nan 0.000 0.464 205 R N 1.704 122.133 120.500 -0.120 0.000 2.867 205 R HA 0.832 5.173 4.340 0.002 0.000 0.268 205 R C -0.343 175.887 176.300 -0.117 0.000 1.014 205 R CA -0.836 55.198 56.100 -0.110 0.000 0.946 205 R CB 2.035 32.288 30.300 -0.079 0.000 1.208 205 R HN 0.779 nan 8.270 nan 0.000 0.477 206 G N -0.417 108.313 108.800 -0.117 0.000 2.649 206 G HA2 0.229 4.190 3.960 0.002 0.000 0.290 206 G HA3 0.229 4.190 3.960 0.002 0.000 0.290 206 G C -0.519 174.331 174.900 -0.085 0.000 1.426 206 G CA -0.545 44.491 45.100 -0.107 0.000 0.794 206 G HN 0.496 nan 8.290 nan 0.000 0.483 207 D N -1.639 118.719 120.400 -0.070 0.000 2.363 207 D HA 0.271 4.912 4.640 0.002 0.000 0.220 207 D C 1.673 177.940 176.300 -0.055 0.000 0.994 207 D CA 1.189 55.157 54.000 -0.054 0.000 0.890 207 D CB 0.126 40.901 40.800 -0.041 0.000 0.906 207 D HN 1.702 nan 8.370 nan 0.000 0.530 208 G N -0.125 108.632 108.800 -0.071 0.000 2.213 208 G HA2 -0.263 3.698 3.960 0.002 0.000 0.226 208 G HA3 -0.263 3.698 3.960 0.002 0.000 0.226 208 G C 0.405 175.270 174.900 -0.058 0.000 0.992 208 G CA 0.269 45.329 45.100 -0.067 0.000 0.632 208 G HN 0.849 nan 8.290 nan 0.000 0.511 209 S N 0.492 116.160 115.700 -0.053 0.000 2.592 209 S HA 0.718 5.189 4.470 0.002 0.000 0.271 209 S C 0.265 174.837 174.600 -0.047 0.000 1.326 209 S CA 0.989 59.164 58.200 -0.040 0.000 1.024 209 S CB 1.863 65.044 63.200 -0.030 0.000 0.921 209 S HN 1.733 nan 8.310 nan 0.000 0.527 210 T N -2.618 111.918 114.554 -0.030 0.000 2.838 210 T HA 0.804 5.155 4.350 0.002 0.000 0.292 210 T C 0.797 175.496 174.700 -0.002 0.000 1.113 210 T CA -0.251 61.835 62.100 -0.024 0.000 1.008 210 T CB 1.055 69.912 68.868 -0.019 0.000 1.259 210 T HN 1.917 nan 8.240 nan 0.000 0.520 211 G N 0.138 108.946 108.800 0.013 0.000 2.284 211 G HA2 -0.183 3.778 3.960 0.002 0.000 0.216 211 G HA3 -0.183 3.778 3.960 0.002 0.000 0.216 211 G C -0.080 174.854 174.900 0.056 0.000 1.009 211 G CA 0.196 45.317 45.100 0.034 0.000 0.625 211 G HN 1.069 nan 8.290 nan 0.000 0.501 212 E N 0.230 120.457 120.200 0.046 0.000 2.216 212 E HA 0.563 4.914 4.350 0.002 0.000 0.279 212 E C -0.358 176.295 176.600 0.089 0.000 0.997 212 E CA -1.179 55.267 56.400 0.077 0.000 0.817 212 E CB 0.565 30.296 29.700 0.052 0.000 1.096 212 E HN 0.205 nan 8.360 nan 0.000 0.393 213 F N 3.981 123.922 119.950 -0.015 0.000 2.602 213 F HA 0.019 4.548 4.527 0.002 0.000 0.385 213 F C -0.253 175.511 175.800 -0.060 0.000 1.063 213 F CA 0.619 58.581 58.000 -0.064 0.000 1.233 213 F CB 0.464 39.423 39.000 -0.067 0.000 1.067 213 F HN 0.432 nan 8.300 nan 0.000 0.564 214 Q N 6.705 126.049 119.800 -0.760 0.000 2.294 214 Q HA 0.152 4.494 4.340 0.002 0.000 0.264 214 Q C -1.789 173.620 176.000 -0.986 0.000 0.992 214 Q CA -0.981 54.384 55.803 -0.730 0.000 0.747 214 Q CB 0.977 29.507 28.738 -0.348 0.000 1.262 214 Q HN 0.738 nan 8.270 nan 0.000 0.452 215 Y N 3.358 122.911 120.300 -1.246 0.000 2.569 215 Y HA 0.243 4.794 4.550 0.002 0.000 0.332 215 Y C -0.892 174.727 175.900 -0.469 0.000 1.120 215 Y CA 0.028 57.631 58.100 -0.827 0.000 1.416 215 Y CB 0.536 38.803 38.460 -0.322 0.000 1.210 215 Y HN 0.678 nan 8.280 nan 0.000 0.528 216 C N 5.622 124.423 119.300 -0.831 0.000 2.716 216 C HA 0.321 4.782 4.460 0.002 0.000 0.366 216 C C 1.076 175.623 174.990 -0.738 0.000 1.073 216 C CA -0.406 58.132 59.018 -0.799 0.000 1.260 216 C CB 0.467 27.822 27.740 -0.642 0.000 1.755 216 C HN 0.968 nan 8.230 nan 0.000 0.475 217 S N 2.683 117.929 115.700 -0.757 0.000 2.442 217 S HA -0.092 4.379 4.470 0.002 0.000 0.236 217 S C 1.977 176.422 174.600 -0.259 0.000 1.007 217 S CA 1.401 59.269 58.200 -0.553 0.000 0.965 217 S CB 0.003 62.716 63.200 -0.811 0.000 0.773 217 S HN 1.033 nan 8.310 nan 0.000 0.504 218 A N 2.682 125.382 122.820 -0.201 0.000 1.978 218 A HA -0.167 4.154 4.320 0.002 0.000 0.220 218 A C 1.949 179.537 177.584 0.008 0.000 1.170 218 A CA 1.408 53.461 52.037 0.027 0.000 0.636 218 A CB -0.562 18.483 19.000 0.075 0.000 0.810 218 A HN 0.439 nan 8.150 nan 0.000 0.448 219 N N -0.077 118.605 118.700 -0.030 0.000 2.104 219 N HA -0.118 4.623 4.740 0.002 0.000 0.190 219 N C 1.699 177.199 175.510 -0.017 0.000 1.024 219 N CA 2.042 55.097 53.050 0.007 0.000 0.853 219 N CB -0.764 37.716 38.487 -0.012 0.000 1.008 219 N HN 0.526 nan 8.380 nan 0.000 0.424 220 T N 1.089 115.639 114.554 -0.007 0.000 2.857 220 T HA -0.058 4.293 4.350 0.002 0.000 0.266 220 T C 1.086 175.807 174.700 0.036 0.000 1.048 220 T CA 0.969 63.084 62.100 0.025 0.000 1.139 220 T CB -0.159 68.738 68.868 0.048 0.000 0.874 220 T HN 0.156 nan 8.240 nan 0.000 0.455 221 D N 0.868 121.336 120.400 0.114 0.000 2.183 221 D HA -0.011 4.630 4.640 0.002 0.000 0.203 221 D C 2.207 178.638 176.300 0.217 0.000 0.969 221 D CA 0.385 54.522 54.000 0.228 0.000 0.842 221 D CB -0.410 40.619 40.800 0.382 0.000 0.957 221 D HN 0.190 nan 8.370 nan 0.000 0.484 222 V N 1.020 120.965 119.914 0.051 0.000 2.343 222 V HA -0.215 3.906 4.120 0.002 0.000 0.247 222 V C 2.588 178.708 176.094 0.043 0.000 1.051 222 V CA 1.105 63.390 62.300 -0.025 0.000 1.036 222 V CB -0.433 31.105 31.823 -0.475 0.000 0.654 222 V HN 0.225 nan 8.190 nan 0.000 0.451 223 L N 0.072 121.306 121.223 0.018 0.000 2.046 223 L HA -0.182 4.159 4.340 0.002 0.000 0.208 223 L C 2.720 179.628 176.870 0.062 0.000 1.077 223 L CA 1.656 56.511 54.840 0.025 0.000 0.747 223 L CB -0.806 41.268 42.059 0.026 0.000 0.896 223 L HN 0.375 nan 8.230 nan 0.000 0.432 224 A N -0.815 122.031 122.820 0.043 0.000 1.930 224 A HA -0.248 4.073 4.320 0.002 0.000 0.217 224 A C 2.062 179.872 177.584 0.377 0.000 1.175 224 A CA 1.192 53.230 52.037 0.001 0.000 0.627 224 A CB -0.867 17.851 19.000 -0.470 0.000 0.815 224 A HN 0.621 nan 8.150 nan 0.000 0.443 225 W N 0.941 122.368 121.300 0.213 0.000 2.355 225 W HA -0.138 4.523 4.660 0.001 0.000 0.309 225 W C 1.852 178.444 176.519 0.122 0.000 1.206 225 W CA 1.337 58.805 57.345 0.206 0.000 1.284 225 W CB -0.792 28.727 29.460 0.097 0.000 1.145 225 W HN 0.342 nan 8.180 nan 0.000 0.502 226 I N -0.098 120.604 120.570 0.220 0.000 2.163 226 I HA -0.355 3.817 4.170 0.002 0.000 0.243 226 I C 2.283 178.432 176.117 0.054 0.000 1.085 226 I CA 1.522 62.844 61.300 0.037 0.000 1.347 226 I CB -1.089 36.858 38.000 -0.088 0.000 1.044 226 I HN -0.292 nan 8.210 nan 0.000 0.408 227 V N 0.745 120.719 119.914 0.100 0.000 2.332 227 V HA -0.301 3.820 4.120 0.002 0.000 0.248 227 V C 2.372 178.569 176.094 0.172 0.000 1.055 227 V CA 2.000 64.358 62.300 0.096 0.000 1.038 227 V CB -0.669 31.263 31.823 0.181 0.000 0.651 227 V HN 0.461 nan 8.190 nan 0.000 0.450 228 E N -0.542 119.835 120.200 0.294 0.000 2.072 228 E HA -0.172 4.180 4.350 0.002 0.000 0.191 228 E C 2.508 179.248 176.600 0.232 0.000 0.985 228 E CA 0.741 57.325 56.400 0.307 0.000 0.801 228 E CB -0.129 29.828 29.700 0.427 0.000 0.750 228 E HN 0.386 nan 8.360 nan 0.000 0.452 229 R N 0.438 121.076 120.500 0.230 0.000 2.115 229 R HA -0.041 4.300 4.340 0.002 0.000 0.226 229 R C 2.283 178.651 176.300 0.113 0.000 1.100 229 R CA 0.584 56.776 56.100 0.153 0.000 0.980 229 R CB -0.496 29.874 30.300 0.117 0.000 0.875 229 R HN 0.124 nan 8.270 nan 0.000 0.445 230 V N 0.613 120.581 119.914 0.090 0.000 2.488 230 V HA -0.145 3.977 4.120 0.002 0.000 0.246 230 V C 2.279 178.414 176.094 0.067 0.000 1.046 230 V CA 2.191 64.527 62.300 0.060 0.000 1.053 230 V CB -0.454 31.345 31.823 -0.040 0.000 0.679 230 V HN 0.475 nan 8.190 nan 0.000 0.458 231 T N -3.755 110.852 114.554 0.088 0.000 3.015 231 T HA 0.304 4.655 4.350 0.002 0.000 0.250 231 T C 1.662 176.434 174.700 0.120 0.000 1.057 231 T CA 0.988 63.160 62.100 0.121 0.000 1.066 231 T CB 0.759 69.736 68.868 0.181 0.000 0.959 231 T HN 0.873 nan 8.240 nan 0.000 0.488 232 G N 1.531 110.402 108.800 0.117 0.000 2.184 232 G HA2 -0.211 3.750 3.960 0.002 0.000 0.264 232 G HA3 -0.211 3.750 3.960 0.002 0.000 0.264 232 G C -0.063 174.902 174.900 0.108 0.000 0.975 232 G CA 0.397 45.557 45.100 0.100 0.000 0.642 232 G HN 0.650 nan 8.290 nan 0.000 0.536 233 L N 0.400 121.707 121.223 0.140 0.000 2.325 233 L HA 0.516 4.857 4.340 0.002 0.000 0.279 233 L C 1.341 178.310 176.870 0.164 0.000 1.054 233 L CA -1.169 53.752 54.840 0.134 0.000 0.804 233 L CB 0.918 43.068 42.059 0.151 0.000 1.200 233 L HN 0.088 nan 8.230 nan 0.000 0.436 234 R N 0.673 121.251 120.500 0.131 0.000 2.638 234 R HA -0.125 4.216 4.340 0.002 0.000 0.268 234 R C 0.636 177.039 176.300 0.171 0.000 1.006 234 R CA 0.113 56.309 56.100 0.161 0.000 1.088 234 R CB 0.260 30.615 30.300 0.092 0.000 0.950 234 R HN 0.507 nan 8.270 nan 0.000 0.419 235 Y N 3.355 123.722 120.300 0.112 0.000 2.207 235 Y HA -0.263 4.288 4.550 0.002 0.000 0.287 235 Y C 1.802 177.703 175.900 0.002 0.000 1.156 235 Y CA 1.822 59.949 58.100 0.045 0.000 1.182 235 Y CB -0.104 38.305 38.460 -0.084 0.000 0.979 235 Y HN 0.402 nan 8.280 nan 0.000 0.521 236 V N 0.510 120.349 119.914 -0.125 0.000 2.324 236 V HA -0.348 3.773 4.120 0.002 0.000 0.250 236 V C 2.398 178.394 176.094 -0.162 0.000 1.060 236 V CA 2.428 64.619 62.300 -0.181 0.000 1.042 236 V CB -0.691 31.102 31.823 -0.050 0.000 0.650 236 V HN 0.501 nan 8.190 nan 0.000 0.450 237 E N -0.170 119.990 120.200 -0.066 0.000 2.112 237 E HA -0.129 4.222 4.350 0.002 0.000 0.190 237 E C 2.257 178.840 176.600 -0.028 0.000 0.979 237 E CA 0.984 57.368 56.400 -0.026 0.000 0.814 237 E CB -0.185 29.526 29.700 0.020 0.000 0.762 237 E HN 0.558 nan 8.360 nan 0.000 0.460 238 A N 1.196 124.013 122.820 -0.006 0.000 1.902 238 A HA -0.179 4.142 4.320 0.002 0.000 0.217 238 A C 2.127 179.751 177.584 0.066 0.000 1.181 238 A CA 1.271 53.395 52.037 0.146 0.000 0.623 238 A CB -0.654 18.458 19.000 0.186 0.000 0.818 238 A HN 0.387 nan 8.150 nan 0.000 0.443 239 L N -0.237 120.829 121.223 -0.261 0.000 2.083 239 L HA -0.087 4.254 4.340 0.002 0.000 0.209 239 L C 2.578 179.448 176.870 0.000 0.000 1.083 239 L CA 2.491 57.195 54.840 -0.227 0.000 0.752 239 L CB -0.665 41.086 42.059 -0.514 0.000 0.899 239 L HN 0.374 nan 8.230 nan 0.000 0.433 240 S N -1.775 113.917 115.700 -0.012 0.000 2.345 240 S HA -0.171 4.300 4.470 0.002 0.000 0.219 240 S C 1.919 176.551 174.600 0.053 0.000 1.031 240 S CA 1.744 59.995 58.200 0.085 0.000 0.984 240 S CB -0.475 62.752 63.200 0.045 0.000 0.874 240 S HN 0.605 nan 8.310 nan 0.000 0.451 241 T N 0.455 114.983 114.554 -0.044 0.000 2.746 241 T HA -0.038 4.313 4.350 0.002 0.000 0.267 241 T C 1.236 175.784 174.700 -0.253 0.000 1.039 241 T CA 1.616 63.596 62.100 -0.199 0.000 1.142 241 T CB -0.408 68.229 68.868 -0.385 0.000 0.866 241 T HN 0.559 nan 8.240 nan 0.000 0.444 242 Y N -0.634 119.671 120.300 0.008 0.000 2.510 242 Y HA 0.385 4.936 4.550 0.002 0.000 0.273 242 Y C 1.590 177.501 175.900 0.018 0.000 1.119 242 Y CA -0.094 58.007 58.100 0.001 0.000 1.286 242 Y CB 0.240 38.692 38.460 -0.014 0.000 1.061 242 Y HN 0.103 nan 8.280 nan 0.000 0.542 243 L N -2.642 118.687 121.223 0.175 0.000 2.932 243 L HA 0.132 4.473 4.340 0.002 0.000 0.168 243 L C 1.700 178.659 176.870 0.148 0.000 1.125 243 L CA 0.533 55.471 54.840 0.164 0.000 0.868 243 L CB -0.878 41.311 42.059 0.217 0.000 1.496 243 L HN 0.208 nan 8.230 nan 0.000 0.519 244 W N 1.158 122.464 121.300 0.009 0.000 2.363 244 W HA -0.121 4.540 4.660 0.002 0.000 0.296 244 W C 1.912 178.431 176.519 -0.000 0.000 1.212 244 W CA 1.925 59.274 57.345 0.006 0.000 1.260 244 W CB 0.038 29.494 29.460 -0.007 0.000 1.131 244 W HN 0.407 nan 8.180 nan 0.000 0.530 245 A N 0.244 123.123 122.820 0.098 0.000 2.168 245 A HA -0.138 4.183 4.320 0.002 0.000 0.215 245 A C 1.805 179.356 177.584 -0.055 0.000 1.152 245 A CA 1.135 53.181 52.037 0.014 0.000 0.716 245 A CB -0.446 18.571 19.000 0.028 0.000 0.794 245 A HN 0.296 nan 8.150 nan 0.000 0.465 246 K N -0.464 119.898 120.400 -0.064 0.000 2.393 246 K HA 0.259 4.580 4.320 0.002 0.000 0.193 246 K C 1.067 177.601 176.600 -0.110 0.000 1.026 246 K CA 0.133 56.379 56.287 -0.067 0.000 1.064 246 K CB 0.022 32.503 32.500 -0.032 0.000 0.833 246 K HN 0.438 nan 8.250 nan 0.000 0.521 247 L N 0.638 121.738 121.223 -0.205 0.000 2.418 247 L HA -0.019 4.322 4.340 0.002 0.000 0.218 247 L C 0.118 176.858 176.870 -0.217 0.000 1.125 247 L CA 0.188 54.873 54.840 -0.257 0.000 0.835 247 L CB -0.390 41.375 42.059 -0.490 0.000 0.953 247 L HN 0.245 nan 8.230 nan 0.000 0.454 248 D N 0.822 121.108 120.400 -0.189 0.000 2.705 248 D HA -0.164 4.477 4.640 0.002 0.000 0.240 248 D C 0.233 176.435 176.300 -0.164 0.000 1.137 248 D CA 0.625 54.543 54.000 -0.137 0.000 0.677 248 D CB -0.428 40.319 40.800 -0.088 0.000 1.049 248 D HN 0.344 nan 8.370 nan 0.000 0.427 249 A N 0.718 123.387 122.820 -0.252 0.000 2.351 249 A HA 0.328 4.650 4.320 0.002 0.000 0.257 249 A C 1.365 178.915 177.584 -0.057 0.000 1.087 249 A CA 0.153 52.051 52.037 -0.233 0.000 0.798 249 A CB 0.527 19.247 19.000 -0.467 0.000 1.033 249 A HN 0.278 nan 8.150 nan 0.000 0.488 250 D N 0.351 120.751 120.400 -0.001 0.000 2.117 250 D HA -0.029 4.612 4.640 0.002 0.000 0.198 250 D C 0.558 176.900 176.300 0.069 0.000 0.982 250 D CA 1.363 55.381 54.000 0.029 0.000 0.828 250 D CB 0.139 40.958 40.800 0.032 0.000 0.967 250 D HN 0.547 nan 8.370 nan 0.000 0.464 251 R N 0.579 121.166 120.500 0.146 0.000 2.837 251 R HA 0.258 4.599 4.340 0.002 0.000 0.271 251 R C -0.836 175.665 176.300 0.334 0.000 0.993 251 R CA -0.867 55.335 56.100 0.170 0.000 0.931 251 R CB 1.446 31.817 30.300 0.119 0.000 1.206 251 R HN -0.153 nan 8.270 nan 0.000 0.474 252 D N 1.016 121.547 120.400 0.220 0.000 2.419 252 D HA 0.126 4.767 4.640 0.002 0.000 0.236 252 D C 0.104 176.402 176.300 -0.003 0.000 1.165 252 D CA 0.551 54.656 54.000 0.174 0.000 0.882 252 D CB 0.663 41.482 40.800 0.032 0.000 1.201 252 D HN 0.541 nan 8.370 nan 0.000 0.443 253 A N 1.147 123.655 122.820 -0.520 0.000 2.246 253 A HA 0.644 4.965 4.320 0.002 0.000 0.291 253 A C 0.422 177.777 177.584 -0.382 0.000 1.103 253 A CA -0.349 51.282 52.037 -0.676 0.000 0.844 253 A CB 0.548 18.691 19.000 -1.429 0.000 1.136 253 A HN 0.599 nan 8.150 nan 0.000 0.500 254 T N -1.889 112.490 114.554 -0.292 0.000 2.916 254 T HA 0.706 5.057 4.350 0.002 0.000 0.292 254 T C -0.603 173.987 174.700 -0.184 0.000 1.064 254 T CA -0.500 61.481 62.100 -0.198 0.000 1.011 254 T CB 1.253 70.036 68.868 -0.141 0.000 1.152 254 T HN 0.990 nan 8.240 nan 0.000 0.510 255 I N 1.769 122.260 120.570 -0.133 0.000 2.692 255 I HA 0.435 4.607 4.170 0.002 0.000 0.293 255 I C 0.070 176.149 176.117 -0.063 0.000 1.200 255 I CA -0.693 60.550 61.300 -0.095 0.000 1.036 255 I CB 2.325 40.272 38.000 -0.089 0.000 1.258 255 I HN 1.127 nan 8.210 nan 0.000 0.421 256 T N 4.569 119.102 114.554 -0.035 0.000 2.932 256 T HA 0.437 4.788 4.350 0.002 0.000 0.312 256 T C -0.109 174.599 174.700 0.014 0.000 1.071 256 T CA -0.379 61.717 62.100 -0.006 0.000 1.128 256 T CB 0.982 69.890 68.868 0.066 0.000 0.984 256 T HN 0.578 nan 8.240 nan 0.000 0.549 257 V N 0.066 119.993 119.914 0.021 0.000 2.735 257 V HA 0.685 4.806 4.120 0.002 0.000 0.310 257 V C -0.240 175.885 176.094 0.052 0.000 1.061 257 V CA -1.286 61.027 62.300 0.022 0.000 0.913 257 V CB 1.652 33.495 31.823 0.034 0.000 1.005 257 V HN 1.084 nan 8.190 nan 0.000 0.428 258 D N 1.825 122.257 120.400 0.053 0.000 2.440 258 D HA 0.191 4.832 4.640 0.002 0.000 0.269 258 D C 1.395 177.716 176.300 0.036 0.000 1.249 258 D CA 0.467 54.496 54.000 0.048 0.000 1.055 258 D CB 0.375 41.190 40.800 0.026 0.000 1.104 258 D HN 0.795 nan 8.370 nan 0.000 0.561 259 T N -4.336 110.230 114.554 0.020 0.000 3.007 259 T HA -0.133 4.218 4.350 0.002 0.000 0.270 259 T C 1.580 176.291 174.700 0.018 0.000 1.107 259 T CA 1.528 63.644 62.100 0.027 0.000 1.118 259 T CB -1.046 67.837 68.868 0.025 0.000 0.889 259 T HN 0.603 nan 8.240 nan 0.000 0.506 260 T N -2.349 112.205 114.554 -0.001 0.000 3.107 260 T HA 0.480 4.831 4.350 0.002 0.000 0.249 260 T C 1.815 176.527 174.700 0.021 0.000 1.096 260 T CA 0.454 62.554 62.100 0.001 0.000 1.012 260 T CB -0.345 68.523 68.868 -0.001 0.000 0.977 260 T HN 0.863 nan 8.240 nan 0.000 0.527 261 G N 1.119 109.945 108.800 0.043 0.000 2.157 261 G HA2 -0.228 3.733 3.960 0.002 0.000 0.248 261 G HA3 -0.228 3.733 3.960 0.002 0.000 0.248 261 G C -0.202 174.755 174.900 0.095 0.000 0.979 261 G CA -0.104 45.032 45.100 0.060 0.000 0.650 261 G HN 0.656 nan 8.290 nan 0.000 0.529 262 F N 2.855 122.747 119.950 -0.096 0.000 2.471 262 F HA 0.560 5.089 4.527 0.002 0.000 0.365 262 F C 1.011 176.771 175.800 -0.066 0.000 1.095 262 F CA -0.278 57.643 58.000 -0.132 0.000 1.174 262 F CB 0.485 39.210 39.000 -0.458 0.000 1.105 262 F HN 0.269 nan 8.300 nan 0.000 0.535 263 G N 5.160 113.671 108.800 -0.483 0.000 2.441 263 G HA2 0.070 4.031 3.960 0.002 0.000 0.243 263 G HA3 0.070 4.031 3.960 0.002 0.000 0.243 263 G C -0.638 173.895 174.900 -0.612 0.000 1.281 263 G CA -0.637 44.259 45.100 -0.341 0.000 0.854 263 G HN 0.972 nan 8.290 nan 0.000 0.560 264 C N 3.959 123.079 119.300 -0.301 0.000 2.423 264 C HA 0.449 4.911 4.460 0.002 0.000 0.378 264 C C 1.946 176.723 174.990 -0.355 0.000 1.068 264 C CA -0.259 58.553 59.018 -0.344 0.000 1.371 264 C CB -1.782 25.823 27.740 -0.226 0.000 1.856 264 C HN 0.826 nan 8.230 nan 0.000 0.523 265 A N 3.823 126.372 122.820 -0.452 0.000 1.972 265 A HA -0.186 4.135 4.320 0.002 0.000 0.219 265 A C 2.226 179.710 177.584 -0.167 0.000 1.169 265 A CA 1.994 53.802 52.037 -0.382 0.000 0.635 265 A CB -0.745 17.775 19.000 -0.800 0.000 0.810 265 A HN 1.015 nan 8.150 nan 0.000 0.446 266 H N -2.537 116.445 119.070 -0.148 0.000 2.502 266 H HA 0.192 4.749 4.556 0.002 0.000 0.283 266 H C 1.287 176.574 175.328 -0.069 0.000 1.015 266 H CA 1.405 57.389 56.048 -0.107 0.000 1.298 266 H CB 0.051 29.730 29.762 -0.139 0.000 1.411 266 H HN 0.410 nan 8.280 nan 0.000 0.556 267 G N -0.448 108.102 108.800 -0.417 0.000 3.934 267 G HA2 0.098 4.059 3.960 0.002 0.000 0.212 267 G HA3 0.098 4.059 3.960 0.002 0.000 0.212 267 G C 1.161 176.133 174.900 0.119 0.000 1.126 267 G CA 0.163 45.190 45.100 -0.121 0.000 0.877 267 G HN 0.507 nan 8.290 nan 0.000 0.556 268 G N 0.607 109.442 108.800 0.058 0.000 3.337 268 G HA2 0.407 4.369 3.960 0.002 0.000 0.246 268 G HA3 0.407 4.369 3.960 0.002 0.000 0.246 268 G C 0.183 175.102 174.900 0.032 0.000 1.131 268 G CA 0.046 45.269 45.100 0.204 0.000 0.773 268 G HN 0.254 nan 8.290 nan 0.000 0.544 269 V N 1.310 121.226 119.914 0.003 0.000 2.583 269 V HA 0.469 4.590 4.120 0.002 0.000 0.287 269 V C 0.131 176.192 176.094 -0.056 0.000 1.051 269 V CA -0.121 62.141 62.300 -0.062 0.000 1.010 269 V CB 1.408 33.188 31.823 -0.073 0.000 0.988 269 V HN 0.165 nan 8.190 nan 0.000 0.478 270 S N 2.746 118.384 115.700 -0.103 0.000 2.513 270 S HA 0.816 5.287 4.470 0.002 0.000 0.299 270 S C -0.411 174.137 174.600 -0.087 0.000 1.087 270 S CA -0.580 57.587 58.200 -0.054 0.000 1.012 270 S CB 1.624 64.787 63.200 -0.062 0.000 1.044 270 S HN 1.148 nan 8.310 nan 0.000 0.485 271 C N 0.021 119.339 119.300 0.029 0.000 3.314 271 C HA 0.860 5.321 4.460 0.002 0.000 0.344 271 C C 0.246 175.360 174.990 0.207 0.000 1.461 271 C CA -0.896 58.171 59.018 0.081 0.000 1.249 271 C CB 0.593 28.390 27.740 0.094 0.000 1.632 271 C HN 0.875 nan 8.230 nan 0.000 0.452 272 T N -0.509 114.191 114.554 0.244 0.000 2.868 272 T HA 0.533 4.884 4.350 0.002 0.000 0.292 272 T C 1.228 176.089 174.700 0.269 0.000 1.028 272 T CA 0.366 62.619 62.100 0.255 0.000 1.059 272 T CB 1.095 70.078 68.868 0.190 0.000 0.991 272 T HN 1.974 nan 8.240 nan 0.000 0.531 273 A N 1.605 124.600 122.820 0.292 0.000 1.902 273 A HA -0.039 4.282 4.320 0.002 0.000 0.217 273 A C 2.414 180.107 177.584 0.182 0.000 1.181 273 A CA 1.721 53.892 52.037 0.224 0.000 0.623 273 A CB -0.880 18.272 19.000 0.254 0.000 0.818 273 A HN 0.864 nan 8.150 nan 0.000 0.443 274 R N 0.362 120.977 120.500 0.192 0.000 2.096 274 R HA -0.123 4.219 4.340 0.002 0.000 0.235 274 R C 1.292 177.652 176.300 0.100 0.000 1.127 274 R CA 2.069 58.247 56.100 0.130 0.000 0.968 274 R CB -0.617 29.754 30.300 0.117 0.000 0.861 274 R HN 0.471 nan 8.270 nan 0.000 0.440 275 D N -0.234 120.250 120.400 0.140 0.000 2.149 275 D HA -0.117 4.525 4.640 0.002 0.000 0.201 275 D C 1.734 178.112 176.300 0.130 0.000 0.972 275 D CA 0.870 54.931 54.000 0.102 0.000 0.835 275 D CB -0.229 40.729 40.800 0.264 0.000 0.966 275 D HN 0.167 nan 8.370 nan 0.000 0.476 276 L N 1.069 122.444 121.223 0.253 0.000 2.079 276 L HA -0.085 4.256 4.340 0.002 0.000 0.210 276 L C 2.062 179.028 176.870 0.159 0.000 1.081 276 L CA 1.549 56.542 54.840 0.254 0.000 0.752 276 L CB -0.688 41.507 42.059 0.227 0.000 0.896 276 L HN -0.040 nan 8.230 nan 0.000 0.433 277 A N -0.534 122.353 122.820 0.112 0.000 2.019 277 A HA -0.212 4.109 4.320 0.002 0.000 0.219 277 A C 2.349 179.966 177.584 0.054 0.000 1.164 277 A CA 1.597 53.682 52.037 0.080 0.000 0.644 277 A CB -0.546 18.484 19.000 0.050 0.000 0.805 277 A HN 0.534 nan 8.150 nan 0.000 0.449 278 R N -0.674 119.834 120.500 0.013 0.000 2.152 278 R HA -0.065 4.276 4.340 0.002 0.000 0.232 278 R C 1.882 178.176 176.300 -0.009 0.000 1.117 278 R CA 1.294 57.371 56.100 -0.037 0.000 0.981 278 R CB -0.491 29.727 30.300 -0.137 0.000 0.870 278 R HN 0.414 nan 8.270 nan 0.000 0.451 279 V N 0.166 120.108 119.914 0.045 0.000 2.358 279 V HA -0.142 3.980 4.120 0.002 0.000 0.246 279 V C 2.395 178.589 176.094 0.168 0.000 1.047 279 V CA 2.117 64.495 62.300 0.130 0.000 1.035 279 V CB -0.859 31.103 31.823 0.232 0.000 0.658 279 V HN 0.515 nan 8.190 nan 0.000 0.452 280 G N -0.071 108.828 108.800 0.165 0.000 2.408 280 G HA2 -0.298 3.663 3.960 0.002 0.000 0.217 280 G HA3 -0.298 3.663 3.960 0.002 0.000 0.217 280 G C 1.667 176.603 174.900 0.060 0.000 1.150 280 G CA 0.907 46.089 45.100 0.136 0.000 0.776 280 G HN 0.406 nan 8.290 nan 0.000 0.542 281 R N 0.095 120.622 120.500 0.046 0.000 2.081 281 R HA 0.010 4.351 4.340 0.002 0.000 0.235 281 R C 2.418 178.726 176.300 0.014 0.000 1.131 281 R CA 1.511 57.622 56.100 0.019 0.000 0.960 281 R CB -0.572 29.733 30.300 0.008 0.000 0.856 281 R HN 0.332 nan 8.270 nan 0.000 0.436 282 M N -0.636 118.979 119.600 0.025 0.000 2.117 282 M HA -0.161 4.320 4.480 0.002 0.000 0.262 282 M C 1.417 177.735 176.300 0.031 0.000 1.065 282 M CA 1.750 57.067 55.300 0.029 0.000 1.114 282 M CB -0.231 32.396 32.600 0.044 0.000 1.361 282 M HN 0.216 nan 8.290 nan 0.000 0.408 283 M N 0.213 119.832 119.600 0.031 0.000 2.175 283 M HA -0.100 4.381 4.480 0.002 0.000 0.264 283 M C 2.045 178.309 176.300 -0.059 0.000 1.063 283 M CA 1.245 56.530 55.300 -0.025 0.000 1.119 283 M CB -1.140 31.390 32.600 -0.116 0.000 1.377 283 M HN 0.327 nan 8.290 nan 0.000 0.415 284 L N -0.661 120.535 121.223 -0.045 0.000 2.554 284 L HA -0.069 4.272 4.340 0.002 0.000 0.226 284 L C 0.461 177.315 176.870 -0.027 0.000 1.137 284 L CA 0.234 55.046 54.840 -0.048 0.000 0.863 284 L CB -0.339 41.698 42.059 -0.037 0.000 0.985 284 L HN 0.133 nan 8.230 nan 0.000 0.451 285 D N 0.443 120.835 120.400 -0.014 0.000 2.491 285 D HA 0.175 4.816 4.640 0.002 0.000 0.228 285 D C 1.413 177.713 176.300 -0.001 0.000 1.183 285 D CA 0.431 54.427 54.000 -0.006 0.000 0.827 285 D CB 0.602 41.401 40.800 -0.002 0.000 0.989 285 D HN 0.244 nan 8.370 nan 0.000 0.494 286 G N 0.451 109.248 108.800 -0.005 0.000 2.168 286 G HA2 -0.233 3.728 3.960 0.002 0.000 0.257 286 G HA3 -0.233 3.728 3.960 0.002 0.000 0.257 286 G C 1.112 176.031 174.900 0.031 0.000 0.997 286 G CA 0.399 45.502 45.100 0.006 0.000 0.708 286 G HN 0.827 nan 8.290 nan 0.000 0.520 287 G N -3.138 105.685 108.800 0.038 0.000 2.179 287 G HA2 0.036 3.997 3.960 0.002 0.000 0.220 287 G HA3 0.036 3.997 3.960 0.002 0.000 0.220 287 G C 0.293 175.218 174.900 0.041 0.000 0.990 287 G CA 0.332 45.469 45.100 0.061 0.000 0.646 287 G HN 1.592 nan 8.290 nan 0.000 0.517 288 V N 1.258 121.187 119.914 0.025 0.000 2.439 288 V HA 0.796 4.917 4.120 0.002 0.000 0.282 288 V C 0.759 176.857 176.094 0.006 0.000 1.039 288 V CA 0.078 62.386 62.300 0.014 0.000 0.913 288 V CB 1.344 33.172 31.823 0.008 0.000 0.983 288 V HN 1.050 nan 8.190 nan 0.000 0.460 289 A N 5.865 128.684 122.820 -0.002 0.000 2.313 289 A HA 0.818 5.140 4.320 0.002 0.000 0.323 289 A C -1.814 175.755 177.584 -0.025 0.000 1.133 289 A CA -1.729 50.296 52.037 -0.019 0.000 0.847 289 A CB 0.950 19.932 19.000 -0.031 0.000 1.308 289 A HN 0.625 nan 8.150 nan 0.000 0.475 290 P HA -0.118 nan 4.420 nan 0.000 0.217 290 P C 0.867 178.149 177.300 -0.030 0.000 1.148 290 P CA 1.350 64.429 63.100 -0.034 0.000 0.828 290 P CB 0.137 31.810 31.700 -0.045 0.000 0.783 291 R N -1.420 119.058 120.500 -0.036 0.000 2.393 291 R HA 0.450 4.792 4.340 0.002 0.000 0.244 291 R C 0.685 176.973 176.300 -0.021 0.000 0.920 291 R CA 0.235 56.317 56.100 -0.030 0.000 1.076 291 R CB 0.453 30.729 30.300 -0.038 0.000 1.119 291 R HN 0.192 nan 8.270 nan 0.000 0.524 292 G N 0.744 109.535 108.800 -0.016 0.000 2.361 292 G HA2 -0.079 3.882 3.960 0.002 0.000 0.305 292 G HA3 -0.079 3.882 3.960 0.002 0.000 0.305 292 G C -1.647 173.254 174.900 0.000 0.000 1.367 292 G CA -1.124 43.971 45.100 -0.007 0.000 0.951 292 G HN 0.132 nan 8.290 nan 0.000 0.615 293 R N -0.124 120.380 120.500 0.008 0.000 2.442 293 R HA 0.480 4.821 4.340 0.002 0.000 0.291 293 R C 0.839 177.152 176.300 0.022 0.000 1.069 293 R CA 0.004 56.113 56.100 0.016 0.000 1.022 293 R CB 0.917 31.228 30.300 0.018 0.000 0.976 293 R HN 0.328 nan 8.270 nan 0.000 0.443 294 V N 4.858 124.788 119.914 0.027 0.000 2.391 294 V HA 0.018 4.139 4.120 0.002 0.000 0.237 294 V C 0.466 176.566 176.094 0.010 0.000 1.046 294 V CA 1.146 63.468 62.300 0.036 0.000 1.053 294 V CB 0.363 32.215 31.823 0.049 0.000 0.704 294 V HN 0.712 nan 8.190 nan 0.000 0.475 295 V N -1.921 117.998 119.914 0.009 0.000 3.074 295 V HA 0.771 4.893 4.120 0.002 0.000 0.314 295 V C -0.107 176.015 176.094 0.046 0.000 1.117 295 V CA -0.579 61.703 62.300 -0.030 0.000 1.014 295 V CB 1.573 33.339 31.823 -0.096 0.000 1.057 295 V HN 0.379 nan 8.190 nan 0.000 0.438 296 S N 0.444 116.186 115.700 0.070 0.000 2.593 296 S HA 0.247 4.719 4.470 0.002 0.000 0.269 296 S C 0.798 175.475 174.600 0.128 0.000 1.334 296 S CA -0.053 58.204 58.200 0.096 0.000 1.015 296 S CB 0.768 64.029 63.200 0.102 0.000 0.912 296 S HN 0.823 nan 8.310 nan 0.000 0.541 297 E N 1.169 121.418 120.200 0.081 0.000 2.118 297 E HA -0.219 4.132 4.350 0.002 0.000 0.195 297 E C 1.473 178.113 176.600 0.067 0.000 0.992 297 E CA 1.781 58.217 56.400 0.060 0.000 0.804 297 E CB -0.532 29.188 29.700 0.033 0.000 0.741 297 E HN 0.938 nan 8.360 nan 0.000 0.458 298 D N 0.205 120.656 120.400 0.086 0.000 2.117 298 D HA -0.175 4.466 4.640 0.002 0.000 0.197 298 D C 1.724 178.085 176.300 0.101 0.000 0.987 298 D CA 1.132 55.178 54.000 0.076 0.000 0.829 298 D CB -0.167 40.685 40.800 0.086 0.000 0.961 298 D HN 0.261 nan 8.370 nan 0.000 0.460 299 W N 0.831 122.122 121.300 -0.014 0.000 2.335 299 W HA -0.202 4.459 4.660 0.002 0.000 0.311 299 W C 1.715 178.209 176.519 -0.042 0.000 1.213 299 W CA 1.054 58.392 57.345 -0.012 0.000 1.274 299 W CB -0.485 28.980 29.460 0.009 0.000 1.148 299 W HN -0.078 nan 8.180 nan 0.000 0.498 300 V N 1.716 121.704 119.914 0.124 0.000 2.343 300 V HA -0.297 3.824 4.120 0.002 0.000 0.247 300 V C 2.640 178.636 176.094 -0.163 0.000 1.051 300 V CA 2.130 64.403 62.300 -0.045 0.000 1.036 300 V CB -0.903 30.925 31.823 0.009 0.000 0.654 300 V HN 0.135 nan 8.190 nan 0.000 0.451 301 R N -0.244 120.194 120.500 -0.103 0.000 2.091 301 R HA -0.149 4.192 4.340 0.002 0.000 0.238 301 R C 2.538 178.735 176.300 -0.172 0.000 1.136 301 R CA 1.547 57.576 56.100 -0.118 0.000 0.959 301 R CB -0.348 29.912 30.300 -0.067 0.000 0.856 301 R HN 0.499 nan 8.270 nan 0.000 0.437 302 R N 0.030 120.400 120.500 -0.217 0.000 2.092 302 R HA -0.064 4.278 4.340 0.002 0.000 0.231 302 R C 2.316 178.409 176.300 -0.345 0.000 1.119 302 R CA 1.127 57.067 56.100 -0.268 0.000 0.970 302 R CB -0.289 29.822 30.300 -0.316 0.000 0.864 302 R HN 0.065 nan 8.270 nan 0.000 0.440 303 V N 1.646 121.280 119.914 -0.467 0.000 2.295 303 V HA -0.223 3.898 4.120 0.002 0.000 0.246 303 V C 2.274 178.140 176.094 -0.379 0.000 1.049 303 V CA 1.650 63.660 62.300 -0.483 0.000 1.024 303 V CB -0.381 31.045 31.823 -0.662 0.000 0.648 303 V HN 0.294 nan 8.190 nan 0.000 0.447 304 L N 0.002 121.025 121.223 -0.333 0.000 2.275 304 L HA -0.078 4.264 4.340 0.002 0.000 0.215 304 L C 2.570 179.330 176.870 -0.183 0.000 1.119 304 L CA 1.180 55.861 54.840 -0.265 0.000 0.790 304 L CB -0.686 41.239 42.059 -0.223 0.000 0.919 304 L HN 0.366 nan 8.230 nan 0.000 0.443 305 A N -0.191 122.532 122.820 -0.162 0.000 2.016 305 A HA 0.329 4.650 4.320 0.002 0.000 0.217 305 A C 1.296 178.842 177.584 -0.063 0.000 1.162 305 A CA 0.951 52.928 52.037 -0.101 0.000 0.662 305 A CB -0.367 18.576 19.000 -0.094 0.000 0.812 305 A HN 0.471 nan 8.150 nan 0.000 0.450 306 G N -2.917 105.824 108.800 -0.098 0.000 2.663 306 G HA2 0.396 4.357 3.960 0.002 0.000 0.686 306 G HA3 0.396 4.357 3.960 0.002 0.000 0.686 306 G C 0.213 175.100 174.900 -0.021 0.000 1.288 306 G CA -0.359 44.711 45.100 -0.049 0.000 0.836 306 G HN 1.265 nan 8.290 nan 0.000 0.584 307 G N -1.039 107.768 108.800 0.012 0.000 2.568 307 G HA2 0.730 4.691 3.960 0.002 0.000 0.293 307 G HA3 0.730 4.691 3.960 0.002 0.000 0.293 307 G C 0.726 175.708 174.900 0.136 0.000 1.347 307 G CA 0.936 46.060 45.100 0.040 0.000 1.039 307 G HN 2.068 nan 8.290 nan 0.000 0.523 308 S N -1.415 114.352 115.700 0.111 0.000 2.498 308 S HA 0.042 4.513 4.470 0.002 0.000 0.281 308 S C 1.119 175.856 174.600 0.227 0.000 1.265 308 S CA -0.148 58.132 58.200 0.132 0.000 1.071 308 S CB -0.177 63.074 63.200 0.084 0.000 0.894 308 S HN 0.594 nan 8.310 nan 0.000 0.491 309 H N 2.635 121.723 119.070 0.030 0.000 2.389 309 H HA -0.082 4.475 4.556 0.002 0.000 0.299 309 H C 1.994 177.355 175.328 0.056 0.000 1.081 309 H CA 1.391 57.466 56.048 0.046 0.000 1.345 309 H CB 0.108 29.894 29.762 0.039 0.000 1.393 309 H HN 0.801 nan 8.280 nan 0.000 0.520 310 E N 1.909 122.213 120.200 0.174 0.000 2.118 310 E HA -0.162 4.189 4.350 0.002 0.000 0.195 310 E C 2.243 178.913 176.600 0.117 0.000 0.992 310 E CA 1.299 57.769 56.400 0.117 0.000 0.804 310 E CB -0.185 29.560 29.700 0.076 0.000 0.741 310 E HN 0.402 nan 8.360 nan 0.000 0.458 311 A N 0.178 123.072 122.820 0.123 0.000 2.015 311 A HA 0.017 4.339 4.320 0.002 0.000 0.219 311 A C 1.400 179.088 177.584 0.174 0.000 1.163 311 A CA 1.027 53.146 52.037 0.137 0.000 0.646 311 A CB -0.483 18.600 19.000 0.138 0.000 0.806 311 A HN 0.394 nan 8.150 nan 0.000 0.448 312 M N 2.197 121.880 119.600 0.138 0.000 2.264 312 M HA 0.217 4.699 4.480 0.002 0.000 0.340 312 M C 0.687 177.095 176.300 0.180 0.000 1.420 312 M CA 0.652 56.027 55.300 0.125 0.000 1.254 312 M CB 0.116 32.753 32.600 0.063 0.000 1.575 312 M HN 0.229 nan 8.290 nan 0.000 0.452 313 T N -0.524 114.170 114.554 0.233 0.000 3.132 313 T HA 0.225 4.576 4.350 0.002 0.000 0.274 313 T C 0.125 174.954 174.700 0.214 0.000 1.011 313 T CA -0.530 61.684 62.100 0.191 0.000 0.899 313 T CB -0.312 68.646 68.868 0.150 0.000 1.089 313 T HN 0.545 nan 8.240 nan 0.000 0.543 314 D N 2.090 122.670 120.400 0.300 0.000 2.374 314 D HA 0.218 4.859 4.640 0.002 0.000 0.240 314 D C 1.011 177.464 176.300 0.256 0.000 1.229 314 D CA -0.195 53.985 54.000 0.300 0.000 0.895 314 D CB 1.082 42.147 40.800 0.442 0.000 1.046 314 D HN 0.249 nan 8.370 nan 0.000 0.498 315 K N 2.054 122.560 120.400 0.176 0.000 2.283 315 K HA -0.032 4.290 4.320 0.002 0.000 0.202 315 K C 1.873 178.559 176.600 0.143 0.000 1.048 315 K CA 0.715 57.084 56.287 0.138 0.000 0.948 315 K CB 0.181 32.740 32.500 0.098 0.000 0.742 315 K HN 0.468 nan 8.250 nan 0.000 0.458 316 G N 0.515 109.409 108.800 0.157 0.000 2.470 316 G HA2 -0.237 3.724 3.960 0.002 0.000 0.220 316 G HA3 -0.237 3.724 3.960 0.002 0.000 0.220 316 G C 1.135 176.160 174.900 0.208 0.000 1.121 316 G CA 0.405 45.599 45.100 0.157 0.000 0.766 316 G HN 0.223 nan 8.290 nan 0.000 0.553 317 F N 1.554 121.547 119.950 0.071 0.000 2.419 317 F HA 0.093 4.621 4.527 0.002 0.000 0.283 317 F C 2.837 178.744 175.800 0.179 0.000 1.044 317 F CA 1.580 59.662 58.000 0.136 0.000 1.376 317 F CB -0.474 38.648 39.000 0.203 0.000 1.131 317 F HN 0.122 nan 8.300 nan 0.000 0.585 318 T N -1.802 112.842 114.554 0.151 0.000 2.995 318 T HA -0.083 4.268 4.350 0.002 0.000 0.269 318 T C 1.661 176.332 174.700 -0.048 0.000 1.091 318 T CA 1.106 63.212 62.100 0.010 0.000 1.128 318 T CB -0.534 68.385 68.868 0.084 0.000 0.891 318 T HN 0.101 nan 8.240 nan 0.000 0.492 319 N N 1.442 120.125 118.700 -0.029 0.000 2.166 319 N HA -0.048 4.693 4.740 0.002 0.000 0.186 319 N C 1.855 177.266 175.510 -0.166 0.000 1.019 319 N CA 1.711 54.724 53.050 -0.062 0.000 0.856 319 N CB -0.602 37.871 38.487 -0.023 0.000 0.993 319 N HN 0.517 nan 8.380 nan 0.000 0.426 320 T N -0.758 113.614 114.554 -0.303 0.000 3.010 320 T HA 0.151 4.502 4.350 0.002 0.000 0.252 320 T C -0.011 174.205 174.700 -0.807 0.000 1.047 320 T CA 0.509 62.237 62.100 -0.619 0.000 1.140 320 T CB 0.103 68.422 68.868 -0.914 0.000 0.885 320 T HN 0.032 nan 8.240 nan 0.000 0.464 321 F N 1.951 121.720 119.950 -0.301 0.000 2.564 321 F HA 0.365 4.893 4.527 0.002 0.000 0.361 321 F C -1.874 173.747 175.800 -0.299 0.000 1.161 321 F CA -3.053 54.723 58.000 -0.373 0.000 1.198 321 F CB 1.335 39.890 39.000 -0.741 0.000 1.424 321 F HN -0.088 nan 8.300 nan 0.000 0.517 322 P HA -0.187 nan 4.420 nan 0.000 0.217 322 P C 0.345 177.632 177.300 -0.023 0.000 1.148 322 P CA 1.618 64.704 63.100 -0.024 0.000 0.828 322 P CB 0.455 32.149 31.700 -0.010 0.000 0.783 323 D N -0.515 119.858 120.400 -0.046 0.000 2.427 323 D HA 0.184 4.826 4.640 0.002 0.000 0.224 323 D C 1.216 177.305 176.300 -0.352 0.000 1.157 323 D CA 0.028 53.950 54.000 -0.130 0.000 0.828 323 D CB 0.171 40.965 40.800 -0.009 0.000 0.974 323 D HN 0.114 nan 8.370 nan 0.000 0.498 324 G N 0.502 109.178 108.800 -0.207 0.000 2.599 324 G HA2 0.466 4.427 3.960 0.002 0.000 0.264 324 G HA3 0.466 4.427 3.960 0.002 0.000 0.264 324 G C 0.192 175.080 174.900 -0.020 0.000 1.200 324 G CA -0.058 44.981 45.100 -0.102 0.000 0.896 324 G HN 0.200 nan 8.290 nan 0.000 0.536 325 S N -1.619 114.193 115.700 0.187 0.000 2.703 325 S HA 0.589 5.061 4.470 0.002 0.000 0.273 325 S C -1.690 172.898 174.600 -0.020 0.000 1.178 325 S CA -0.886 57.335 58.200 0.036 0.000 0.838 325 S CB 1.417 64.610 63.200 -0.010 0.000 1.178 325 S HN 1.135 nan 8.310 nan 0.000 0.494 326 Y N 0.154 120.255 120.300 -0.331 0.000 2.441 326 Y HA 0.653 5.205 4.550 0.002 0.000 0.334 326 Y C -0.912 174.849 175.900 -0.231 0.000 1.061 326 Y CA -0.005 57.813 58.100 -0.470 0.000 1.032 326 Y CB 2.197 40.041 38.460 -1.026 0.000 1.266 326 Y HN 1.111 nan 8.280 nan 0.000 0.441 327 T N 5.612 119.953 114.554 -0.355 0.000 2.982 327 T HA 0.394 4.746 4.350 0.002 0.000 0.321 327 T C -0.832 173.731 174.700 -0.227 0.000 1.229 327 T CA -0.567 61.432 62.100 -0.169 0.000 1.044 327 T CB 0.909 69.692 68.868 -0.142 0.000 1.184 327 T HN 0.841 nan 8.240 nan 0.000 0.477 328 R N 3.249 123.709 120.500 -0.067 0.000 3.516 328 R HA -0.165 4.176 4.340 0.002 0.000 0.271 328 R C 0.053 176.404 176.300 0.086 0.000 1.098 328 R CA 0.866 56.987 56.100 0.036 0.000 0.732 328 R CB -1.449 28.732 30.300 -0.199 0.000 1.152 328 R HN 0.795 nan 8.270 nan 0.000 0.455 329 Q N -4.508 115.220 119.800 -0.120 0.000 2.465 329 Q HA -0.230 4.111 4.340 0.002 0.000 0.248 329 Q C -0.847 174.806 176.000 -0.579 0.000 0.819 329 Q CA 2.031 57.705 55.803 -0.214 0.000 1.219 329 Q CB -1.646 27.062 28.738 -0.049 0.000 1.472 329 Q HN 0.608 nan 8.270 nan 0.000 0.630 330 W N -0.282 120.563 121.300 -0.758 0.000 2.761 330 W HA 0.579 5.240 4.660 0.002 0.000 0.340 330 W C -0.133 175.876 176.519 -0.850 0.000 1.072 330 W CA -0.659 56.363 57.345 -0.538 0.000 1.215 330 W CB 0.673 29.957 29.460 -0.293 0.000 1.420 330 W HN 0.039 nan 8.180 nan 0.000 0.519 331 W N 1.938 123.139 121.300 -0.165 0.000 2.316 331 W HA 0.486 5.147 4.660 0.002 0.000 0.311 331 W C -0.662 175.800 176.519 -0.095 0.000 1.217 331 W CA -0.334 56.883 57.345 -0.212 0.000 1.199 331 W CB 0.807 30.117 29.460 -0.250 0.000 1.202 331 W HN -0.009 nan 8.180 nan 0.000 0.528 332 C N 2.820 122.210 119.300 0.149 0.000 2.301 332 C HA 0.227 4.688 4.460 0.002 0.000 0.323 332 C C 1.786 176.839 174.990 0.105 0.000 1.265 332 C CA -0.530 58.515 59.018 0.044 0.000 1.503 332 C CB 0.233 27.944 27.740 -0.048 0.000 2.195 332 C HN 0.869 nan 8.230 nan 0.000 0.477 333 T N -0.623 113.840 114.554 -0.151 0.000 2.904 333 T HA 0.078 4.429 4.350 0.002 0.000 0.267 333 T C 1.696 176.244 174.700 -0.254 0.000 1.059 333 T CA 1.367 63.165 62.100 -0.504 0.000 1.137 333 T CB -0.351 67.965 68.868 -0.920 0.000 0.879 333 T HN 1.721 nan 8.240 nan 0.000 0.467 334 G N 2.769 111.476 108.800 -0.155 0.000 2.187 334 G HA2 -0.329 3.632 3.960 0.002 0.000 0.261 334 G HA3 -0.329 3.632 3.960 0.002 0.000 0.261 334 G C 0.041 174.926 174.900 -0.024 0.000 1.000 334 G CA 0.405 45.453 45.100 -0.086 0.000 0.718 334 G HN 1.072 nan 8.290 nan 0.000 0.519 335 N N 0.054 118.747 118.700 -0.011 0.000 2.322 335 N HA 0.276 5.017 4.740 0.002 0.000 0.270 335 N C 1.386 176.920 175.510 0.041 0.000 1.286 335 N CA 0.050 53.144 53.050 0.073 0.000 0.948 335 N CB 0.063 38.658 38.487 0.180 0.000 1.164 335 N HN 0.549 nan 8.380 nan 0.000 0.551 336 E N -1.072 119.164 120.200 0.060 0.000 2.418 336 E HA -0.098 4.254 4.350 0.002 0.000 0.197 336 E C 0.743 177.362 176.600 0.031 0.000 1.026 336 E CA 0.607 57.031 56.400 0.041 0.000 0.862 336 E CB -0.150 29.577 29.700 0.045 0.000 0.799 336 E HN 0.534 nan 8.360 nan 0.000 0.518 337 R N 0.175 120.696 120.500 0.034 0.000 2.334 337 R HA 0.297 4.639 4.340 0.002 0.000 0.216 337 R C 0.730 177.005 176.300 -0.042 0.000 0.905 337 R CA 0.430 56.540 56.100 0.016 0.000 1.064 337 R CB 0.403 30.738 30.300 0.059 0.000 1.046 337 R HN 0.203 nan 8.270 nan 0.000 0.508 338 A N 1.749 124.535 122.820 -0.057 0.000 2.745 338 A HA -0.255 4.066 4.320 0.002 0.000 0.296 338 A C -0.540 176.923 177.584 -0.202 0.000 1.500 338 A CA 0.634 52.606 52.037 -0.108 0.000 0.766 338 A CB -2.429 16.518 19.000 -0.089 0.000 1.030 338 A HN 0.586 nan 8.150 nan 0.000 0.489 339 N N -1.216 117.321 118.700 -0.271 0.000 2.407 339 N HA 0.392 5.133 4.740 0.002 0.000 0.250 339 N C -0.198 174.983 175.510 -0.548 0.000 1.236 339 N CA 0.772 53.497 53.050 -0.541 0.000 0.879 339 N CB 0.759 38.728 38.487 -0.863 0.000 1.088 339 N HN 0.311 nan 8.380 nan 0.000 0.450 340 V N 0.632 120.204 119.914 -0.570 0.000 2.789 340 V HA 0.617 4.739 4.120 0.002 0.000 0.311 340 V C -0.473 175.472 176.094 -0.248 0.000 1.073 340 V CA -0.622 61.472 62.300 -0.344 0.000 0.921 340 V CB 1.943 33.567 31.823 -0.332 0.000 1.009 340 V HN 0.647 nan 8.190 nan 0.000 0.426 341 S N 1.769 117.524 115.700 0.090 0.000 2.536 341 S HA 0.734 5.205 4.470 0.002 0.000 0.271 341 S C -0.148 174.768 174.600 0.526 0.000 1.134 341 S CA -0.062 58.331 58.200 0.320 0.000 0.897 341 S CB 1.734 65.134 63.200 0.333 0.000 1.094 341 S HN 1.224 nan 8.310 nan 0.000 0.473 342 G N 2.789 111.866 108.800 0.462 0.000 2.432 342 G HA2 0.608 4.570 3.960 0.002 0.000 0.257 342 G HA3 0.608 4.570 3.960 0.002 0.000 0.257 342 G C -0.771 174.287 174.900 0.263 0.000 1.238 342 G CA -0.306 44.915 45.100 0.201 0.000 0.838 342 G HN 0.719 nan 8.290 nan 0.000 0.547 343 I N 0.816 121.552 120.570 0.276 0.000 2.619 343 I HA 0.616 4.787 4.170 0.002 0.000 0.292 343 I C 0.344 176.578 176.117 0.194 0.000 1.100 343 I CA -0.821 60.586 61.300 0.178 0.000 1.043 343 I CB 2.690 40.670 38.000 -0.034 0.000 1.239 343 I HN 0.677 nan 8.210 nan 0.000 0.420 344 G N 4.891 113.761 108.800 0.117 0.000 2.619 344 G HA2 0.692 4.654 3.960 0.002 0.000 0.296 344 G HA3 0.692 4.654 3.960 0.002 0.000 0.296 344 G C -0.608 174.310 174.900 0.030 0.000 1.334 344 G CA -0.860 44.318 45.100 0.129 0.000 0.934 344 G HN 0.732 nan 8.290 nan 0.000 0.476 345 I N -1.316 119.313 120.570 0.098 0.000 2.993 345 I HA 0.191 4.362 4.170 0.002 0.000 0.286 345 I C 0.811 176.835 176.117 -0.154 0.000 1.215 345 I CA -0.021 61.284 61.300 0.009 0.000 1.393 345 I CB 0.153 38.210 38.000 0.095 0.000 1.371 345 I HN 0.818 nan 8.210 nan 0.000 0.602 346 H N 2.404 121.224 119.070 -0.417 0.000 3.080 346 H HA -0.155 4.402 4.556 0.002 0.000 0.254 346 H C 1.013 175.345 175.328 -1.660 0.000 1.179 346 H CA 0.964 56.570 56.048 -0.738 0.000 1.144 346 H CB -1.768 27.799 29.762 -0.326 0.000 1.261 346 H HN 1.440 nan 8.280 nan 0.000 0.333 347 G N 0.559 108.202 108.800 -1.928 0.000 2.215 347 G HA2 -0.198 3.763 3.960 0.002 0.000 0.198 347 G HA3 -0.198 3.763 3.960 0.002 0.000 0.198 347 G C -0.273 174.260 174.900 -0.612 0.000 1.047 347 G CA 0.038 44.117 45.100 -1.702 0.000 0.747 347 G HN 0.314 nan 8.290 nan 0.000 0.495 348 Q N 0.135 119.715 119.800 -0.367 0.000 2.257 348 Q HA 0.634 4.975 4.340 0.002 0.000 0.255 348 Q C -0.163 175.824 176.000 -0.021 0.000 0.920 348 Q CA -0.391 55.325 55.803 -0.144 0.000 0.927 348 Q CB 1.423 30.132 28.738 -0.049 0.000 1.229 348 Q HN 0.471 nan 8.270 nan 0.000 0.433 349 N N 1.290 120.014 118.700 0.041 0.000 2.260 349 N HA 0.412 5.153 4.740 0.002 0.000 0.293 349 N C -1.555 174.070 175.510 0.192 0.000 1.058 349 N CA -0.638 52.510 53.050 0.163 0.000 0.824 349 N CB 1.725 40.343 38.487 0.220 0.000 1.551 349 N HN 0.316 nan 8.380 nan 0.000 0.475 350 L N 2.902 124.278 121.223 0.255 0.000 2.313 350 L HA 0.483 4.824 4.340 0.002 0.000 0.273 350 L C -1.409 175.708 176.870 0.413 0.000 1.028 350 L CA -0.599 54.419 54.840 0.297 0.000 0.871 350 L CB 0.090 42.318 42.059 0.282 0.000 1.242 350 L HN 0.607 nan 8.230 nan 0.000 0.434 351 W N 7.787 129.181 121.300 0.157 0.000 2.391 351 W HA 0.455 5.116 4.660 0.002 0.000 0.311 351 W C -1.770 174.809 176.519 0.099 0.000 1.087 351 W CA -0.914 56.516 57.345 0.141 0.000 1.209 351 W CB 1.378 30.907 29.460 0.115 0.000 1.273 351 W HN 0.345 nan 8.180 nan 0.000 0.482 352 L N 5.911 127.019 121.223 -0.192 0.000 2.282 352 L HA 0.197 4.538 4.340 0.002 0.000 0.288 352 L C -0.382 176.301 176.870 -0.311 0.000 1.033 352 L CA -0.259 54.471 54.840 -0.183 0.000 0.807 352 L CB 1.355 43.276 42.059 -0.230 0.000 1.209 352 L HN 0.352 nan 8.230 nan 0.000 0.423 353 D N 4.498 124.853 120.400 -0.075 0.000 2.456 353 D HA 0.253 4.894 4.640 0.002 0.000 0.287 353 D C -1.505 174.782 176.300 -0.022 0.000 1.186 353 D CA -1.699 52.289 54.000 -0.020 0.000 0.916 353 D CB 1.212 42.112 40.800 0.167 0.000 1.029 353 D HN 0.170 nan 8.370 nan 0.000 0.498 354 P HA -0.184 nan 4.420 nan 0.000 0.217 354 P C 1.809 179.093 177.300 -0.026 0.000 1.148 354 P CA 0.663 63.728 63.100 -0.058 0.000 0.828 354 P CB 0.494 32.140 31.700 -0.090 0.000 0.783 355 L N -0.230 120.985 121.223 -0.014 0.000 2.043 355 L HA -0.146 4.196 4.340 0.002 0.000 0.212 355 L C 2.211 179.090 176.870 0.015 0.000 1.075 355 L CA 2.463 57.306 54.840 0.004 0.000 0.752 355 L CB -1.219 40.852 42.059 0.019 0.000 0.891 355 L HN 0.189 nan 8.230 nan 0.000 0.432 356 T N -5.703 108.867 114.554 0.027 0.000 3.134 356 T HA 0.092 4.444 4.350 0.002 0.000 0.260 356 T C 0.567 175.282 174.700 0.025 0.000 1.027 356 T CA 0.141 62.260 62.100 0.032 0.000 0.913 356 T CB 0.158 69.057 68.868 0.051 0.000 1.046 356 T HN 0.255 nan 8.240 nan 0.000 0.553 357 D N 0.522 120.930 120.400 0.013 0.000 2.772 357 D HA -0.155 4.486 4.640 0.002 0.000 0.233 357 D C -0.696 175.615 176.300 0.017 0.000 1.143 357 D CA 0.582 54.585 54.000 0.006 0.000 0.700 357 D CB -1.457 39.346 40.800 0.005 0.000 1.076 357 D HN 0.545 nan 8.370 nan 0.000 0.430 358 S N -1.181 114.538 115.700 0.032 0.000 2.566 358 S HA 0.791 5.262 4.470 0.002 0.000 0.298 358 S C -0.323 174.320 174.600 0.071 0.000 1.083 358 S CA -0.750 57.480 58.200 0.050 0.000 0.978 358 S CB 2.655 65.896 63.200 0.068 0.000 1.073 358 S HN 0.100 nan 8.310 nan 0.000 0.491 359 V N 2.785 122.741 119.914 0.070 0.000 2.540 359 V HA 0.539 4.660 4.120 0.002 0.000 0.302 359 V C -0.741 175.405 176.094 0.088 0.000 1.035 359 V CA -0.568 61.792 62.300 0.100 0.000 0.873 359 V CB 1.451 33.319 31.823 0.076 0.000 0.992 359 V HN 0.758 nan 8.190 nan 0.000 0.428 360 I N 4.475 125.145 120.570 0.167 0.000 2.389 360 I HA 0.483 4.654 4.170 0.002 0.000 0.288 360 I C -0.641 175.505 176.117 0.049 0.000 0.999 360 I CA -0.811 60.507 61.300 0.029 0.000 1.129 360 I CB 2.018 40.039 38.000 0.036 0.000 1.288 360 I HN 0.259 nan 8.210 nan 0.000 0.444 361 V N 6.640 126.500 119.914 -0.089 0.000 2.398 361 V HA 0.385 4.506 4.120 0.002 0.000 0.286 361 V C -0.107 175.948 176.094 -0.065 0.000 1.026 361 V CA -0.584 61.700 62.300 -0.025 0.000 0.868 361 V CB 1.716 33.535 31.823 -0.007 0.000 0.982 361 V HN 0.630 nan 8.190 nan 0.000 0.443 362 K N 5.534 125.949 120.400 0.024 0.000 2.545 362 K HA 0.674 4.996 4.320 0.002 0.000 0.252 362 K C -1.718 174.835 176.600 -0.079 0.000 0.948 362 K CA -0.567 55.754 56.287 0.058 0.000 0.827 362 K CB 1.340 33.926 32.500 0.144 0.000 1.128 362 K HN 0.610 nan 8.250 nan 0.000 0.429 363 L N 2.962 124.060 121.223 -0.207 0.000 2.356 363 L HA 0.533 4.874 4.340 0.002 0.000 0.277 363 L C -0.636 175.922 176.870 -0.520 0.000 0.996 363 L CA -0.593 53.941 54.840 -0.510 0.000 0.822 363 L CB 2.068 43.632 42.059 -0.825 0.000 1.256 363 L HN 0.659 nan 8.230 nan 0.000 0.413 364 S N 0.259 115.730 115.700 -0.381 0.000 2.720 364 S HA 0.646 5.117 4.470 0.002 0.000 0.287 364 S C -0.621 173.946 174.600 -0.054 0.000 1.168 364 S CA -0.754 57.342 58.200 -0.175 0.000 0.832 364 S CB 2.126 65.175 63.200 -0.251 0.000 1.166 364 S HN 0.584 nan 8.310 nan 0.000 0.493 365 S N 0.182 115.872 115.700 -0.018 0.000 2.486 365 S HA 0.311 4.782 4.470 0.002 0.000 0.144 365 S C -0.880 173.675 174.600 -0.075 0.000 1.542 365 S CA -0.823 57.349 58.200 -0.047 0.000 1.262 365 S CB -0.307 62.896 63.200 0.004 0.000 1.462 365 S HN 0.584 nan 8.310 nan 0.000 0.381 366 W N 2.337 123.429 121.300 -0.348 0.000 2.187 366 W HA 0.240 4.901 4.660 0.002 0.000 0.348 366 W C -1.966 174.226 176.519 -0.546 0.000 1.282 366 W CA -1.845 54.960 57.345 -0.901 0.000 1.271 366 W CB -0.699 28.027 29.460 -1.223 0.000 1.170 366 W HN 0.286 nan 8.180 nan 0.000 0.583 367 P HA -0.121 nan 4.420 nan 0.000 0.221 367 P C -0.051 177.345 177.300 0.160 0.000 1.150 367 P CA 1.638 64.679 63.100 -0.098 0.000 0.800 367 P CB 0.337 31.990 31.700 -0.080 0.000 0.787 368 D N -1.021 119.490 120.400 0.185 0.000 2.198 368 D HA 0.133 4.774 4.640 0.002 0.000 0.247 368 D C -1.647 174.618 176.300 -0.059 0.000 1.010 368 D CA -1.809 52.318 54.000 0.211 0.000 0.880 368 D CB 1.674 42.700 40.800 0.376 0.000 1.209 368 D HN 0.003 nan 8.370 nan 0.000 0.451 369 P HA -0.112 nan 4.420 nan 0.000 0.217 369 P C -0.131 177.264 177.300 0.159 0.000 1.151 369 P CA 0.985 63.706 63.100 -0.632 0.000 0.828 369 P CB 0.432 31.949 31.700 -0.306 0.000 0.788 370 Y N -0.103 120.357 120.300 0.267 0.000 2.442 370 Y HA 0.490 5.041 4.550 0.002 0.000 0.330 370 Y C -1.137 175.006 175.900 0.405 0.000 1.100 370 Y CA -0.549 57.829 58.100 0.464 0.000 1.034 370 Y CB 1.413 40.095 38.460 0.370 0.000 1.285 370 Y HN -0.145 nan 8.280 nan 0.000 0.440 371 T N 0.979 115.273 114.554 -0.433 0.000 2.883 371 T HA 0.348 4.700 4.350 0.002 0.000 0.301 371 T C 0.238 174.460 174.700 -0.795 0.000 1.158 371 T CA -0.727 60.972 62.100 -0.668 0.000 1.007 371 T CB 1.992 70.699 68.868 -0.268 0.000 1.186 371 T HN 0.739 nan 8.240 nan 0.000 0.499 372 E N -0.106 119.797 120.200 -0.495 0.000 2.118 372 E HA -0.238 4.113 4.350 0.002 0.000 0.195 372 E C 1.640 178.137 176.600 -0.173 0.000 0.992 372 E CA 1.714 57.995 56.400 -0.197 0.000 0.804 372 E CB -0.311 29.358 29.700 -0.053 0.000 0.741 372 E HN 0.828 nan 8.360 nan 0.000 0.458 373 H N -0.275 118.575 119.070 -0.367 0.000 2.290 373 H HA -0.186 4.371 4.556 0.002 0.000 0.298 373 H C 1.691 176.723 175.328 -0.493 0.000 1.087 373 H CA 2.224 57.995 56.048 -0.462 0.000 1.291 373 H CB -0.426 28.940 29.762 -0.660 0.000 1.369 373 H HN 0.219 nan 8.280 nan 0.000 0.492 374 W N 0.000 120.935 121.300 -0.609 0.000 2.338 374 W HA -0.188 4.473 4.660 0.002 0.000 0.304 374 W C 2.751 178.770 176.519 -0.834 0.000 1.212 374 W CA 1.068 57.744 57.345 -1.115 0.000 1.264 374 W CB -0.203 28.034 29.460 -2.039 0.000 1.142 374 W HN 0.384 nan 8.180 nan 0.000 0.512 375 H N -0.244 118.691 119.070 -0.225 0.000 2.423 375 H HA -0.074 4.483 4.556 0.002 0.000 0.297 375 H C 2.225 177.544 175.328 -0.015 0.000 1.075 375 H CA 1.651 57.728 56.048 0.049 0.000 1.342 375 H CB -0.217 29.642 29.762 0.161 0.000 1.395 375 H HN 0.216 nan 8.280 nan 0.000 0.530 376 R N 0.922 121.404 120.500 -0.029 0.000 2.073 376 R HA -0.107 4.234 4.340 0.002 0.000 0.234 376 R C 2.373 178.600 176.300 -0.123 0.000 1.134 376 R CA 1.041 57.086 56.100 -0.093 0.000 0.952 376 R CB -0.219 29.990 30.300 -0.151 0.000 0.850 376 R HN 0.202 nan 8.270 nan 0.000 0.433 377 L N 0.364 121.456 121.223 -0.219 0.000 2.017 377 L HA -0.196 4.145 4.340 0.002 0.000 0.208 377 L C 2.829 179.653 176.870 -0.077 0.000 1.073 377 L CA 1.645 56.374 54.840 -0.185 0.000 0.745 377 L CB -0.494 41.407 42.059 -0.263 0.000 0.894 377 L HN 0.333 nan 8.230 nan 0.000 0.432 378 Q N 0.237 120.032 119.800 -0.009 0.000 2.050 378 Q HA -0.189 4.152 4.340 0.002 0.000 0.202 378 Q C 2.042 178.046 176.000 0.007 0.000 0.980 378 Q CA 1.655 57.503 55.803 0.075 0.000 0.840 378 Q CB 0.033 28.929 28.738 0.263 0.000 0.898 378 Q HN 0.366 nan 8.270 nan 0.000 0.424 379 N N -0.452 118.282 118.700 0.056 0.000 2.244 379 N HA -0.089 4.652 4.740 0.002 0.000 0.183 379 N C 1.588 177.072 175.510 -0.042 0.000 1.016 379 N CA 1.227 54.306 53.050 0.048 0.000 0.866 379 N CB -0.480 38.141 38.487 0.223 0.000 0.980 379 N HN 0.444 nan 8.380 nan 0.000 0.430 380 G N 1.220 109.991 108.800 -0.049 0.000 2.422 380 G HA2 -0.157 3.804 3.960 0.002 0.000 0.218 380 G HA3 -0.157 3.804 3.960 0.002 0.000 0.218 380 G C 1.674 176.520 174.900 -0.090 0.000 1.146 380 G CA 0.310 45.372 45.100 -0.064 0.000 0.769 380 G HN 0.258 nan 8.290 nan 0.000 0.547 381 I N 0.253 120.755 120.570 -0.113 0.000 2.202 381 I HA -0.094 4.077 4.170 0.002 0.000 0.242 381 I C 2.668 178.684 176.117 -0.168 0.000 1.091 381 I CA 0.655 61.874 61.300 -0.135 0.000 1.368 381 I CB -0.191 37.721 38.000 -0.146 0.000 1.058 381 I HN 0.119 nan 8.210 nan 0.000 0.410 382 L N 0.103 121.144 121.223 -0.304 0.000 2.093 382 L HA -0.197 4.144 4.340 0.002 0.000 0.208 382 L C 2.471 179.055 176.870 -0.477 0.000 1.085 382 L CA 1.213 55.679 54.840 -0.623 0.000 0.755 382 L CB -0.459 40.786 42.059 -1.357 0.000 0.904 382 L HN 0.260 nan 8.230 nan 0.000 0.435 383 L N -0.744 120.331 121.223 -0.246 0.000 2.072 383 L HA -0.168 4.173 4.340 0.002 0.000 0.205 383 L C 2.198 179.088 176.870 0.034 0.000 1.079 383 L CA 0.889 55.748 54.840 0.031 0.000 0.752 383 L CB -0.557 41.570 42.059 0.113 0.000 0.906 383 L HN 0.209 nan 8.230 nan 0.000 0.436 384 D N -0.201 120.190 120.400 -0.015 0.000 2.117 384 D HA -0.152 4.489 4.640 0.002 0.000 0.197 384 D C 2.325 178.634 176.300 0.015 0.000 0.987 384 D CA 1.102 55.100 54.000 -0.003 0.000 0.829 384 D CB -0.166 40.615 40.800 -0.031 0.000 0.961 384 D HN 0.064 nan 8.370 nan 0.000 0.460 385 V N 0.592 120.511 119.914 0.009 0.000 2.358 385 V HA -0.197 3.924 4.120 0.002 0.000 0.246 385 V C 2.466 178.608 176.094 0.080 0.000 1.047 385 V CA 1.540 63.875 62.300 0.058 0.000 1.035 385 V CB -0.501 31.392 31.823 0.117 0.000 0.658 385 V HN 0.136 nan 8.190 nan 0.000 0.452 386 S N -0.247 115.513 115.700 0.099 0.000 2.359 386 S HA -0.225 4.247 4.470 0.002 0.000 0.224 386 S C 2.098 176.772 174.600 0.124 0.000 1.035 386 S CA 1.634 59.936 58.200 0.170 0.000 1.018 386 S CB -0.341 63.048 63.200 0.314 0.000 0.876 386 S HN 0.529 nan 8.310 nan 0.000 0.448 387 R N 1.012 121.574 120.500 0.102 0.000 2.115 387 R HA 0.058 4.399 4.340 0.002 0.000 0.230 387 R C 2.453 178.787 176.300 0.058 0.000 1.111 387 R CA 1.031 57.177 56.100 0.077 0.000 0.976 387 R CB -0.421 29.918 30.300 0.065 0.000 0.870 387 R HN 0.402 nan 8.270 nan 0.000 0.445 388 A N 0.911 123.763 122.820 0.054 0.000 2.070 388 A HA -0.075 4.246 4.320 0.002 0.000 0.220 388 A C 1.932 179.544 177.584 0.048 0.000 1.159 388 A CA 0.985 53.048 52.037 0.045 0.000 0.656 388 A CB -0.282 18.744 19.000 0.043 0.000 0.800 388 A HN 0.193 nan 8.150 nan 0.000 0.453 389 L N -0.384 120.874 121.223 0.059 0.000 2.558 389 L HA 0.046 4.388 4.340 0.002 0.000 0.225 389 L C -0.171 176.728 176.870 0.047 0.000 1.128 389 L CA -0.318 54.555 54.840 0.055 0.000 0.868 389 L CB -0.311 41.788 42.059 0.066 0.000 1.006 389 L HN 0.159 nan 8.230 nan 0.000 0.454 390 D N 1.536 121.964 120.400 0.047 0.000 2.443 390 D HA 0.191 4.833 4.640 0.002 0.000 0.239 390 D C 0.431 176.749 176.300 0.031 0.000 1.136 390 D CA 0.210 54.234 54.000 0.039 0.000 0.879 390 D CB 1.114 41.938 40.800 0.040 0.000 1.195 390 D HN 0.069 nan 8.370 nan 0.000 0.443 391 A N 1.696 124.532 122.820 0.026 0.000 2.531 391 A HA 0.334 4.655 4.320 0.002 0.000 0.236 391 A C 0.166 177.762 177.584 0.020 0.000 1.062 391 A CA -0.075 51.974 52.037 0.021 0.000 0.760 391 A CB 0.550 19.561 19.000 0.018 0.000 0.995 391 A HN 0.364 nan 8.150 nan 0.000 0.501 392 V N 0.000 119.925 119.914 0.018 0.000 2.409 392 V HA 0.000 4.121 4.120 0.002 0.000 0.244 392 V CA 0.000 62.309 62.300 0.016 0.000 1.235 392 V CB 0.000 31.833 31.823 0.016 0.000 1.184 392 V HN 0.000 nan 8.190 nan 0.000 0.556