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 3h3b_1_D DATA FIRST_RESID -2 DATA SEQUENCE QPADIVLTQT PSSLPVSVGE KVTMTcKSSQ TLLYSNNQKN YLAWYQQKPG DATA SEQUENCE QSPKLLISWA FTRKSGVPDR FTGSGSGTDF TLTIGSVKAE DLAVYYcQQY DATA SEQUENCE SNYPWTFGGG TRLEIKXXXX XXXXXXXXXX XXXXXXSEVQ LQQSGPEVVK DATA SEQUENCE TGASVKIScK ASGYSFTGYF INWVKKNSGK SPEWIGHISS SYATSTYNQK DATA SEQUENCE FKNKAAFTVD TSSSTAFMQL NSLTSEDSAV YYcVRSGNYE EYAMDYWGQG DATA SEQUENCE TSVTVS VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f -2 Q HA 0.000 nan 4.340 nan 0.000 0.214 -2 Q C 0.000 176.024 176.000 0.039 0.000 1.003 -2 Q CA 0.000 55.833 55.803 0.049 0.000 1.022 -2 Q CB 0.000 28.779 28.738 0.068 0.000 1.108 -1 P HA 0.393 nan 4.420 nan 0.000 0.267 -1 P C -0.586 176.735 177.300 0.036 0.000 1.200 -1 P CA -0.188 62.927 63.100 0.024 0.000 0.772 -1 P CB 0.453 32.159 31.700 0.009 0.000 0.855 0 A N 1.782 124.622 122.820 0.033 0.000 2.409 0 A HA 0.109 4.258 4.320 -0.285 0.000 0.246 0 A C 0.058 177.671 177.584 0.049 0.000 1.099 0 A CA -0.353 51.709 52.037 0.042 0.000 0.789 0 A CB -0.190 18.832 19.000 0.036 0.000 1.053 0 A HN 0.609 nan 8.150 nan 0.000 0.503 1 D N -0.081 120.357 120.400 0.064 0.000 2.488 1 D HA 0.239 4.708 4.640 -0.285 0.000 0.238 1 D C -0.104 176.229 176.300 0.054 0.000 1.138 1 D CA 0.900 54.946 54.000 0.076 0.000 0.873 1 D CB 0.166 41.022 40.800 0.095 0.000 1.183 1 D HN 0.343 nan 8.370 nan 0.000 0.458 2 I N 2.259 122.854 120.570 0.042 0.000 2.325 2 I HA 0.112 4.111 4.170 -0.285 0.000 0.291 2 I C -0.099 176.038 176.117 0.034 0.000 1.019 2 I CA -0.677 60.634 61.300 0.018 0.000 1.302 2 I CB 0.977 38.960 38.000 -0.028 0.000 1.401 2 I HN -0.047 nan 8.210 nan 0.000 0.485 3 V N 7.819 127.757 119.914 0.040 0.000 2.481 3 V HA 0.368 4.317 4.120 -0.285 0.000 0.286 3 V C 0.084 176.204 176.094 0.045 0.000 1.042 3 V CA -0.560 61.773 62.300 0.056 0.000 0.928 3 V CB 1.572 33.432 31.823 0.062 0.000 0.986 3 V HN 0.462 nan 8.190 nan 0.000 0.462 4 L N 4.335 125.591 121.223 0.054 0.000 2.298 4 L HA 0.503 4.672 4.340 -0.285 0.000 0.284 4 L C -0.002 176.918 176.870 0.083 0.000 1.013 4 L CA -0.216 54.651 54.840 0.046 0.000 0.824 4 L CB 1.766 43.825 42.059 0.000 0.000 1.221 4 L HN 0.588 nan 8.230 nan 0.000 0.418 5 T N 2.577 117.183 114.554 0.086 0.000 2.743 5 T HA 0.349 4.529 4.350 -0.285 0.000 0.292 5 T C -0.245 174.527 174.700 0.120 0.000 0.972 5 T CA -0.542 61.618 62.100 0.100 0.000 0.967 5 T CB 1.099 70.018 68.868 0.085 0.000 0.926 5 T HN 0.463 nan 8.240 nan 0.000 0.459 6 Q N 2.286 122.169 119.800 0.139 0.000 2.271 6 Q HA 0.568 4.737 4.340 -0.285 0.000 0.258 6 Q C -0.292 175.792 176.000 0.139 0.000 0.936 6 Q CA -0.770 55.135 55.803 0.169 0.000 0.909 6 Q CB 1.605 30.467 28.738 0.206 0.000 1.253 6 Q HN 0.774 nan 8.270 nan 0.000 0.440 7 T N -0.375 114.261 114.554 0.136 0.000 2.886 7 T HA 0.614 4.794 4.350 -0.285 0.000 0.292 7 T C -2.714 172.037 174.700 0.085 0.000 1.012 7 T CA -2.030 60.129 62.100 0.097 0.000 0.982 7 T CB 1.823 70.738 68.868 0.078 0.000 1.018 7 T HN 0.268 nan 8.240 nan 0.000 0.451 8 P HA 0.384 nan 4.420 nan 0.000 0.278 8 P C 0.637 177.976 177.300 0.065 0.000 1.258 8 P CA -0.569 62.564 63.100 0.055 0.000 0.811 8 P CB 1.018 32.739 31.700 0.036 0.000 1.063 9 S N -0.647 115.091 115.700 0.062 0.000 2.368 9 S HA -0.034 4.265 4.470 -0.285 0.000 0.224 9 S C 1.067 175.699 174.600 0.053 0.000 1.029 9 S CA 1.101 59.341 58.200 0.066 0.000 0.988 9 S CB -0.258 62.980 63.200 0.064 0.000 0.838 9 S HN 0.584 nan 8.310 nan 0.000 0.462 10 S N 0.098 115.824 115.700 0.043 0.000 2.594 10 S HA 0.615 4.914 4.470 -0.285 0.000 0.296 10 S C -1.304 173.313 174.600 0.028 0.000 1.124 10 S CA -0.649 57.573 58.200 0.036 0.000 1.011 10 S CB 0.930 64.150 63.200 0.033 0.000 1.016 10 S HN 0.317 nan 8.310 nan 0.000 0.485 11 L N 6.908 128.146 121.223 0.025 0.000 2.345 11 L HA 0.528 4.697 4.340 -0.285 0.000 0.274 11 L C -2.386 174.490 176.870 0.011 0.000 0.999 11 L CA -2.283 52.565 54.840 0.012 0.000 0.849 11 L CB 2.073 44.131 42.059 -0.001 0.000 1.220 11 L HN 0.451 nan 8.230 nan 0.000 0.422 12 P HA 0.165 nan 4.420 nan 0.000 0.276 12 P C -1.018 176.280 177.300 -0.002 0.000 1.243 12 P CA -0.030 63.073 63.100 0.006 0.000 0.768 12 P CB 1.377 33.081 31.700 0.006 0.000 0.856 13 V N 0.624 120.536 119.914 -0.003 0.000 2.925 13 V HA 0.713 4.663 4.120 -0.285 0.000 0.311 13 V C -0.119 175.969 176.094 -0.011 0.000 1.104 13 V CA -1.042 61.250 62.300 -0.013 0.000 0.954 13 V CB 1.734 33.542 31.823 -0.024 0.000 1.022 13 V HN 0.550 nan 8.190 nan 0.000 0.427 14 S N 1.575 117.265 115.700 -0.017 0.000 2.654 14 S HA 0.726 5.025 4.470 -0.285 0.000 0.283 14 S C -0.066 174.521 174.600 -0.022 0.000 1.180 14 S CA -0.808 57.382 58.200 -0.016 0.000 1.021 14 S CB 1.591 64.782 63.200 -0.015 0.000 1.018 14 S HN 1.045 nan 8.310 nan 0.000 0.532 15 V N 2.192 122.095 119.914 -0.018 0.000 2.493 15 V HA 0.466 4.415 4.120 -0.285 0.000 0.292 15 V C 1.507 177.583 176.094 -0.031 0.000 1.016 15 V CA 1.312 63.598 62.300 -0.023 0.000 1.097 15 V CB -0.393 31.421 31.823 -0.015 0.000 0.947 15 V HN 1.425 nan 8.190 nan 0.000 0.479 16 G N 3.460 112.234 108.800 -0.044 0.000 2.201 16 G HA2 -0.194 3.596 3.960 -0.285 0.000 0.212 16 G HA3 -0.194 3.596 3.960 -0.285 0.000 0.212 16 G C 0.169 175.034 174.900 -0.059 0.000 0.994 16 G CA 0.143 45.213 45.100 -0.050 0.000 0.644 16 G HN 0.694 nan 8.290 nan 0.000 0.508 17 E N 0.771 120.935 120.200 -0.060 0.000 2.390 17 E HA 0.435 4.614 4.350 -0.285 0.000 0.261 17 E C 0.351 176.898 176.600 -0.088 0.000 1.076 17 E CA -0.449 55.913 56.400 -0.064 0.000 0.905 17 E CB 0.404 30.071 29.700 -0.055 0.000 0.984 17 E HN 0.256 nan 8.360 nan 0.000 0.427 18 K N 3.045 123.394 120.400 -0.085 0.000 2.227 18 K HA 0.230 4.380 4.320 -0.285 0.000 0.280 18 K C -0.922 175.614 176.600 -0.107 0.000 1.041 18 K CA -0.570 55.654 56.287 -0.105 0.000 0.905 18 K CB 0.878 33.324 32.500 -0.089 0.000 1.068 18 K HN 0.336 nan 8.250 nan 0.000 0.470 19 V N 1.123 120.952 119.914 -0.141 0.000 2.628 19 V HA 0.613 4.562 4.120 -0.285 0.000 0.306 19 V C -0.897 175.101 176.094 -0.160 0.000 1.045 19 V CA -0.366 61.850 62.300 -0.140 0.000 0.905 19 V CB 1.894 33.625 31.823 -0.154 0.000 0.997 19 V HN 0.732 nan 8.190 nan 0.000 0.436 20 T N 7.974 122.454 114.554 -0.123 0.000 2.847 20 T HA 0.612 4.791 4.350 -0.285 0.000 0.291 20 T C -0.334 174.312 174.700 -0.090 0.000 0.998 20 T CA -0.388 61.643 62.100 -0.116 0.000 0.967 20 T CB 0.998 69.821 68.868 -0.074 0.000 0.954 20 T HN 0.990 nan 8.240 nan 0.000 0.441 21 M N 1.800 121.327 119.600 -0.122 0.000 2.311 21 M HA 0.696 5.005 4.480 -0.285 0.000 0.325 21 M C -0.127 176.213 176.300 0.066 0.000 1.061 21 M CA -0.847 54.430 55.300 -0.038 0.000 0.957 21 M CB 1.629 34.187 32.600 -0.071 0.000 1.646 21 M HN 0.505 nan 8.290 nan 0.000 0.434 22 T N -0.198 114.455 114.554 0.166 0.000 2.925 22 T HA 0.601 4.780 4.350 -0.285 0.000 0.285 22 T C -0.725 174.192 174.700 0.362 0.000 1.021 22 T CA -0.715 61.540 62.100 0.258 0.000 1.042 22 T CB 1.716 70.677 68.868 0.155 0.000 1.037 22 T HN 0.917 nan 8.240 nan 0.000 0.481 23 c N 3.488 122.337 118.600 0.414 0.000 2.322 23 c HA 0.685 5.084 4.570 -0.285 0.000 0.324 23 c C -0.266 173.966 174.090 0.237 0.000 1.249 23 c CA -0.725 55.766 56.329 0.269 0.000 1.453 23 c CB -0.302 42.245 42.510 0.061 0.000 2.145 23 c HN 1.110 nan 8.230 nan 0.000 0.466 24 K N 3.939 124.435 120.400 0.159 0.000 2.213 24 K HA 0.515 4.665 4.320 -0.285 0.000 0.270 24 K C -0.285 176.380 176.600 0.107 0.000 1.002 24 K CA 0.052 56.416 56.287 0.130 0.000 0.868 24 K CB 1.221 33.776 32.500 0.091 0.000 1.093 24 K HN 0.728 nan 8.250 nan 0.000 0.454 25 S N 1.536 117.309 115.700 0.122 0.000 2.525 25 S HA 0.108 4.408 4.470 -0.285 0.000 0.290 25 S C 1.062 175.695 174.600 0.056 0.000 1.152 25 S CA -0.549 57.701 58.200 0.083 0.000 1.072 25 S CB 1.251 64.522 63.200 0.118 0.000 1.027 25 S HN 0.721 nan 8.310 nan 0.000 0.500 26 S N 3.503 119.225 115.700 0.037 0.000 2.489 26 S HA 0.152 4.451 4.470 -0.285 0.000 0.228 26 S C 0.481 175.093 174.600 0.020 0.000 0.995 26 S CA 0.213 58.431 58.200 0.030 0.000 0.934 26 S CB -0.191 63.028 63.200 0.030 0.000 0.771 26 S HN 0.768 nan 8.310 nan 0.000 0.522 27 Q N 0.221 120.030 119.800 0.016 0.000 2.456 27 Q HA 0.420 4.589 4.340 -0.285 0.000 0.283 27 Q C -1.049 174.959 176.000 0.014 0.000 1.084 27 Q CA -0.614 55.192 55.803 0.005 0.000 0.801 27 Q CB 1.960 30.693 28.738 -0.009 0.000 1.434 27 Q HN 0.203 nan 8.270 nan 0.000 0.419 28 T N 0.771 115.330 114.554 0.007 0.000 2.902 28 T HA 0.160 4.339 4.350 -0.285 0.000 0.301 28 T C 0.463 175.169 174.700 0.010 0.000 1.012 28 T CA 0.158 62.273 62.100 0.024 0.000 1.151 28 T CB 0.086 68.957 68.868 0.005 0.000 0.946 28 T HN 0.435 nan 8.240 nan 0.000 0.542 29 L N 4.756 126.019 121.223 0.066 0.000 2.741 29 L HA 0.377 4.546 4.340 -0.285 0.000 0.237 29 L C 0.243 177.134 176.870 0.035 0.000 1.178 29 L CA -0.381 54.450 54.840 -0.016 0.000 0.973 29 L CB -0.064 41.944 42.059 -0.084 0.000 1.255 29 L HN 0.428 nan 8.230 nan 0.000 0.498 30 L N 0.094 121.356 121.223 0.065 0.000 2.276 30 L HA 0.281 4.450 4.340 -0.285 0.000 0.286 30 L C -0.631 176.258 176.870 0.032 0.000 1.061 30 L CA -0.211 54.688 54.840 0.099 0.000 0.807 30 L CB 0.651 42.762 42.059 0.087 0.000 1.177 30 L HN -0.058 nan 8.230 nan 0.000 0.429 31 Y N 3.275 123.515 120.300 -0.100 0.000 2.383 31 Y HA 0.176 4.558 4.550 -0.279 0.000 0.344 31 Y C 1.580 177.445 175.900 -0.059 0.000 0.986 31 Y CA 0.365 58.358 58.100 -0.179 0.000 1.175 31 Y CB 1.224 39.489 38.460 -0.324 0.000 1.152 31 Y HN 0.879 nan 8.280 nan 0.000 0.511 32 S N 2.525 118.040 115.700 -0.308 0.000 2.400 32 S HA -0.225 4.074 4.470 -0.285 0.000 0.232 32 S C 1.565 176.083 174.600 -0.137 0.000 1.025 32 S CA 1.649 59.733 58.200 -0.194 0.000 0.993 32 S CB -0.176 62.894 63.200 -0.218 0.000 0.808 32 S HN 0.761 nan 8.310 nan 0.000 0.478 33 N N 3.600 122.174 118.700 -0.209 0.000 2.084 33 N HA -0.083 4.487 4.740 -0.285 0.000 0.190 33 N C 1.338 176.900 175.510 0.087 0.000 1.030 33 N CA 1.785 54.822 53.050 -0.022 0.000 0.849 33 N CB -0.577 37.950 38.487 0.067 0.000 1.012 33 N HN 0.869 nan 8.380 nan 0.000 0.423 34 N N -0.296 118.519 118.700 0.191 0.000 2.236 34 N HA 0.045 4.614 4.740 -0.285 0.000 0.196 34 N C -0.403 175.158 175.510 0.085 0.000 1.114 34 N CA 0.066 53.189 53.050 0.121 0.000 0.859 34 N CB 0.045 38.595 38.487 0.106 0.000 0.982 34 N HN -0.117 nan 8.380 nan 0.000 0.493 35 Q N -0.529 119.335 119.800 0.106 0.000 2.457 35 Q HA -0.198 3.971 4.340 -0.285 0.000 0.283 35 Q C -1.002 175.073 176.000 0.126 0.000 1.234 35 Q CA 1.030 56.890 55.803 0.094 0.000 0.877 35 Q CB -1.568 27.203 28.738 0.056 0.000 1.250 35 Q HN 0.653 nan 8.270 nan 0.000 0.481 36 K N 0.737 121.244 120.400 0.180 0.000 2.138 36 K HA 0.366 4.515 4.320 -0.285 0.000 0.263 36 K C 0.179 176.985 176.600 0.343 0.000 0.965 36 K CA -0.720 55.671 56.287 0.174 0.000 0.868 36 K CB 0.925 33.380 32.500 -0.075 0.000 1.083 36 K HN 0.035 nan 8.250 nan 0.000 0.443 37 N N 2.244 121.123 118.700 0.299 0.000 2.422 37 N HA 0.078 4.647 4.740 -0.285 0.000 0.264 37 N C -0.842 174.716 175.510 0.079 0.000 1.063 37 N CA -0.073 53.138 53.050 0.268 0.000 0.959 37 N CB 0.575 39.283 38.487 0.369 0.000 1.087 37 N HN 0.410 nan 8.380 nan 0.000 0.483 38 Y N 2.301 122.361 120.300 -0.400 0.000 2.830 38 Y HA 0.234 4.609 4.550 -0.292 0.000 0.371 38 Y C 0.220 175.255 175.900 -1.442 0.000 1.246 38 Y CA -0.215 57.228 58.100 -1.094 0.000 1.890 38 Y CB -0.008 37.791 38.460 -1.102 0.000 1.995 38 Y HN 0.276 nan 8.280 nan 0.000 0.430 39 L N 1.271 121.951 121.223 -0.906 0.000 2.410 39 L HA 0.897 5.066 4.340 -0.285 0.000 0.270 39 L C -1.093 175.476 176.870 -0.501 0.000 0.983 39 L CA -0.552 53.811 54.840 -0.795 0.000 0.822 39 L CB 1.671 43.038 42.059 -1.153 0.000 1.285 39 L HN 0.245 nan 8.230 nan 0.000 0.409 40 A N 4.033 126.601 122.820 -0.419 0.000 2.413 40 A HA 0.799 4.949 4.320 -0.285 0.000 0.307 40 A C -2.162 175.136 177.584 -0.476 0.000 1.087 40 A CA -0.522 51.293 52.037 -0.371 0.000 0.750 40 A CB 1.166 19.968 19.000 -0.330 0.000 1.296 40 A HN 0.739 nan 8.150 nan 0.000 0.423 41 W N 0.127 121.227 121.300 -0.332 0.000 2.632 41 W HA 0.661 5.154 4.660 -0.279 0.000 0.328 41 W C -1.186 175.104 176.519 -0.382 0.000 1.044 41 W CA 0.077 57.320 57.345 -0.170 0.000 1.225 41 W CB 1.499 30.926 29.460 -0.055 0.000 1.396 41 W HN 0.598 nan 8.180 nan 0.000 0.499 42 Y N 1.401 121.907 120.300 0.344 0.000 2.446 42 Y HA 0.350 4.736 4.550 -0.273 0.000 0.345 42 Y C -0.022 175.931 175.900 0.089 0.000 0.984 42 Y CA -1.282 56.923 58.100 0.177 0.000 1.058 42 Y CB 2.101 40.673 38.460 0.188 0.000 1.220 42 Y HN 0.275 nan 8.280 nan 0.000 0.455 43 Q N 3.088 122.895 119.800 0.011 0.000 2.322 43 Q HA 0.328 4.497 4.340 -0.285 0.000 0.265 43 Q C -1.454 174.382 176.000 -0.273 0.000 0.985 43 Q CA -0.848 54.786 55.803 -0.282 0.000 0.849 43 Q CB 1.701 30.229 28.738 -0.351 0.000 1.274 43 Q HN 0.809 nan 8.270 nan 0.000 0.449 44 Q N 4.118 123.739 119.800 -0.300 0.000 2.363 44 Q HA 0.309 4.479 4.340 -0.285 0.000 0.265 44 Q C -1.257 174.617 176.000 -0.209 0.000 1.032 44 Q CA -0.460 55.200 55.803 -0.239 0.000 0.746 44 Q CB 1.121 29.758 28.738 -0.169 0.000 1.237 44 Q HN 0.475 nan 8.270 nan 0.000 0.475 45 K N 3.790 124.087 120.400 -0.171 0.000 2.202 45 K HA 0.283 4.432 4.320 -0.285 0.000 0.264 45 K C -2.389 174.170 176.600 -0.068 0.000 1.010 45 K CA -1.658 54.563 56.287 -0.110 0.000 0.940 45 K CB 0.425 32.880 32.500 -0.076 0.000 0.983 45 K HN 0.419 nan 8.250 nan 0.000 0.475 46 P HA -0.052 nan 4.420 nan 0.000 0.263 46 P C 0.228 177.523 177.300 -0.008 0.000 1.195 46 P CA 0.784 63.873 63.100 -0.018 0.000 0.762 46 P CB 0.432 32.127 31.700 -0.008 0.000 0.799 47 G N 1.625 110.427 108.800 0.003 0.000 2.176 47 G HA2 -0.255 3.534 3.960 -0.285 0.000 0.252 47 G HA3 -0.255 3.534 3.960 -0.285 0.000 0.252 47 G C -0.115 174.795 174.900 0.016 0.000 1.024 47 G CA -0.162 44.946 45.100 0.014 0.000 0.755 47 G HN 0.584 nan 8.290 nan 0.000 0.507 48 Q N -0.732 119.070 119.800 0.004 0.000 2.501 48 Q HA 0.628 4.797 4.340 -0.285 0.000 0.288 48 Q C 0.141 176.130 176.000 -0.020 0.000 1.051 48 Q CA -0.300 55.502 55.803 -0.001 0.000 0.788 48 Q CB 1.870 30.590 28.738 -0.031 0.000 1.469 48 Q HN 0.568 nan 8.270 nan 0.000 0.416 49 S N 0.447 116.142 115.700 -0.007 0.000 2.592 49 S HA 0.519 4.818 4.470 -0.285 0.000 0.271 49 S C -2.423 171.943 174.600 -0.390 0.000 1.326 49 S CA -1.112 57.008 58.200 -0.133 0.000 1.024 49 S CB 0.502 63.760 63.200 0.096 0.000 0.921 49 S HN 0.253 nan 8.310 nan 0.000 0.527 50 P HA 0.375 nan 4.420 nan 0.000 0.271 50 P C -0.741 176.132 177.300 -0.711 0.000 1.244 50 P CA -0.460 62.102 63.100 -0.898 0.000 0.793 50 P CB 0.361 31.143 31.700 -1.529 0.000 0.984 51 K N 0.218 120.417 120.400 -0.335 0.000 2.498 51 K HA 0.444 4.594 4.320 -0.285 0.000 0.254 51 K C -1.215 175.409 176.600 0.040 0.000 0.933 51 K CA -1.016 55.213 56.287 -0.097 0.000 0.806 51 K CB 1.570 34.000 32.500 -0.116 0.000 1.301 51 K HN 0.222 nan 8.250 nan 0.000 0.432 52 L N 4.411 125.657 121.223 0.039 0.000 2.418 52 L HA 0.147 4.317 4.340 -0.285 0.000 0.274 52 L C 0.012 176.729 176.870 -0.255 0.000 1.135 52 L CA 0.576 55.276 54.840 -0.234 0.000 0.870 52 L CB 0.123 42.044 42.059 -0.232 0.000 1.154 52 L HN 0.751 nan 8.230 nan 0.000 0.462 53 L N 5.338 126.391 121.223 -0.283 0.000 2.262 53 L HA 0.318 4.487 4.340 -0.285 0.000 0.197 53 L C 0.219 176.985 176.870 -0.173 0.000 1.073 53 L CA 0.357 55.050 54.840 -0.246 0.000 0.800 53 L CB 0.031 41.932 42.059 -0.264 0.000 0.987 53 L HN 0.484 nan 8.230 nan 0.000 0.470 54 I N -0.601 119.882 120.570 -0.144 0.000 2.644 54 I HA 0.225 4.224 4.170 -0.285 0.000 0.291 54 I C -0.589 175.427 176.117 -0.168 0.000 1.180 54 I CA -0.281 60.978 61.300 -0.069 0.000 1.040 54 I CB 2.369 40.429 38.000 0.100 0.000 1.255 54 I HN 0.030 nan 8.210 nan 0.000 0.422 55 S N 2.302 117.863 115.700 -0.232 0.000 2.715 55 S HA 0.648 4.947 4.470 -0.285 0.000 0.307 55 S C -0.731 173.686 174.600 -0.305 0.000 1.119 55 S CA -0.623 57.337 58.200 -0.400 0.000 0.937 55 S CB 0.968 63.754 63.200 -0.689 0.000 1.150 55 S HN 0.796 nan 8.310 nan 0.000 0.521 56 W N -0.007 121.173 121.300 -0.200 0.000 5.271 56 W HA -0.151 4.343 4.660 -0.276 0.000 0.364 56 W C 1.406 177.735 176.519 -0.316 0.000 1.342 56 W CA 0.691 57.840 57.345 -0.325 0.000 0.899 56 W CB -2.156 27.046 29.460 -0.431 0.000 2.450 56 W HN 1.743 nan 8.180 nan 0.000 1.508 57 A N -2.428 120.373 122.820 -0.033 0.000 3.261 57 A HA -0.372 3.777 4.320 -0.285 0.000 0.240 57 A C 0.824 178.609 177.584 0.334 0.000 0.644 57 A CA 2.457 54.594 52.037 0.167 0.000 1.228 57 A CB -2.077 17.170 19.000 0.411 0.000 1.281 57 A HN 1.517 nan 8.150 nan 0.000 0.685 58 F N -2.468 117.603 119.950 0.201 0.000 3.031 58 F HA 0.466 4.825 4.527 -0.281 0.000 0.365 58 F C 0.126 176.005 175.800 0.131 0.000 1.128 58 F CA 0.535 58.634 58.000 0.165 0.000 1.068 58 F CB -0.263 38.827 39.000 0.150 0.000 1.280 58 F HN 0.030 nan 8.300 nan 0.000 0.529 59 T N 4.144 118.598 114.554 -0.167 0.000 2.739 59 T HA 0.314 4.493 4.350 -0.285 0.000 0.298 59 T C 0.277 174.991 174.700 0.022 0.000 0.929 59 T CA -0.318 61.757 62.100 -0.042 0.000 1.014 59 T CB 0.421 69.235 68.868 -0.089 0.000 0.914 59 T HN 0.141 nan 8.240 nan 0.000 0.509 60 R N 2.560 123.104 120.500 0.074 0.000 2.537 60 R HA 0.135 4.304 4.340 -0.285 0.000 0.280 60 R C 0.684 176.983 176.300 -0.001 0.000 1.058 60 R CA -0.233 55.886 56.100 0.032 0.000 1.057 60 R CB 0.708 31.045 30.300 0.062 0.000 0.973 60 R HN 0.518 nan 8.270 nan 0.000 0.438 61 K N 1.497 121.865 120.400 -0.053 0.000 2.382 61 K HA -0.039 4.111 4.320 -0.285 0.000 0.275 61 K C -0.014 176.570 176.600 -0.027 0.000 1.009 61 K CA 0.138 56.387 56.287 -0.063 0.000 0.970 61 K CB 0.752 33.176 32.500 -0.128 0.000 0.934 61 K HN 0.482 nan 8.250 nan 0.000 0.479 62 S N 2.741 118.439 115.700 -0.003 0.000 2.673 62 S HA 0.105 4.404 4.470 -0.285 0.000 0.308 62 S C 0.930 175.539 174.600 0.014 0.000 1.246 62 S CA 1.160 59.372 58.200 0.019 0.000 1.077 62 S CB -0.563 62.658 63.200 0.036 0.000 0.814 62 S HN 0.924 nan 8.310 nan 0.000 0.503 63 G N 2.936 111.749 108.800 0.022 0.000 2.175 63 G HA2 -0.216 3.574 3.960 -0.285 0.000 0.244 63 G HA3 -0.216 3.574 3.960 -0.285 0.000 0.244 63 G C 0.055 174.964 174.900 0.015 0.000 0.982 63 G CA -0.041 45.074 45.100 0.024 0.000 0.641 63 G HN 1.045 nan 8.290 nan 0.000 0.527 64 V N 2.421 122.336 119.914 0.001 0.000 2.488 64 V HA 0.386 4.335 4.120 -0.285 0.000 0.277 64 V C -1.325 174.823 176.094 0.089 0.000 1.046 64 V CA -1.295 60.997 62.300 -0.015 0.000 0.986 64 V CB 1.208 32.972 31.823 -0.098 0.000 0.989 64 V HN 0.136 nan 8.190 nan 0.000 0.475 65 P HA -0.030 nan 4.420 nan 0.000 0.261 65 P C 0.444 177.899 177.300 0.260 0.000 1.173 65 P CA 0.164 63.404 63.100 0.234 0.000 0.760 65 P CB 0.340 32.244 31.700 0.340 0.000 0.783 66 D N 4.182 124.661 120.400 0.131 0.000 2.392 66 D HA -0.148 4.322 4.640 -0.285 0.000 0.228 66 D C 1.203 177.532 176.300 0.048 0.000 1.003 66 D CA 0.466 54.523 54.000 0.094 0.000 0.917 66 D CB -0.255 40.578 40.800 0.055 0.000 0.890 66 D HN 0.532 nan 8.370 nan 0.000 0.532 67 R N -0.058 120.440 120.500 -0.003 0.000 2.276 67 R HA 0.044 4.213 4.340 -0.285 0.000 0.203 67 R C 0.119 176.255 176.300 -0.273 0.000 1.017 67 R CA -0.000 56.000 56.100 -0.166 0.000 1.010 67 R CB -0.540 29.599 30.300 -0.269 0.000 0.900 67 R HN -0.033 nan 8.270 nan 0.000 0.469 68 F N 1.963 121.877 119.950 -0.061 0.000 2.421 68 F HA 0.259 4.617 4.527 -0.281 0.000 0.358 68 F C 0.028 175.777 175.800 -0.085 0.000 1.115 68 F CA -0.133 57.808 58.000 -0.098 0.000 1.160 68 F CB 1.702 40.656 39.000 -0.077 0.000 1.123 68 F HN -0.173 nan 8.300 nan 0.000 0.508 69 T N 2.829 117.391 114.554 0.013 0.000 2.815 69 T HA 0.510 4.690 4.350 -0.285 0.000 0.289 69 T C 0.229 174.917 174.700 -0.021 0.000 1.000 69 T CA -0.821 61.285 62.100 0.011 0.000 0.958 69 T CB 1.257 70.113 68.868 -0.020 0.000 0.944 69 T HN 0.769 nan 8.240 nan 0.000 0.442 70 G N 2.174 111.015 108.800 0.069 0.000 2.356 70 G HA2 0.602 4.391 3.960 -0.285 0.000 0.298 70 G HA3 0.602 4.391 3.960 -0.285 0.000 0.298 70 G C -0.304 174.742 174.900 0.244 0.000 1.145 70 G CA -0.497 44.689 45.100 0.144 0.000 0.850 70 G HN 0.814 nan 8.290 nan 0.000 0.487 71 S N 0.241 116.104 115.700 0.271 0.000 2.671 71 S HA 0.961 5.260 4.470 -0.285 0.000 0.277 71 S C 0.001 174.787 174.600 0.310 0.000 1.165 71 S CA -0.167 58.178 58.200 0.242 0.000 0.822 71 S CB 1.720 64.980 63.200 0.099 0.000 1.150 71 S HN 2.463 nan 8.310 nan 0.000 0.479 72 G N -0.301 108.592 108.800 0.156 0.000 2.462 72 G HA2 0.395 4.184 3.960 -0.285 0.000 0.685 72 G HA3 0.395 4.184 3.960 -0.285 0.000 0.685 72 G C -0.645 174.168 174.900 -0.145 0.000 1.295 72 G CA -0.204 44.852 45.100 -0.075 0.000 0.941 72 G HN 1.781 nan 8.290 nan 0.000 0.554 73 S N -0.980 114.390 115.700 -0.549 0.000 2.556 73 S HA 0.751 5.050 4.470 -0.285 0.000 0.280 73 S C 0.940 175.296 174.600 -0.408 0.000 1.141 73 S CA 1.410 59.438 58.200 -0.287 0.000 0.883 73 S CB 0.912 64.081 63.200 -0.053 0.000 1.103 73 S HN 2.969 nan 8.310 nan 0.000 0.453 74 G N 3.132 111.876 108.800 -0.095 0.000 4.163 74 G HA2 -0.360 3.429 3.960 -0.285 0.000 0.300 74 G HA3 -0.360 3.429 3.960 -0.285 0.000 0.300 74 G C 1.030 175.944 174.900 0.022 0.000 1.488 74 G CA 1.506 46.594 45.100 -0.020 0.000 1.052 74 G HN 1.883 nan 8.290 nan 0.000 0.687 75 T N -2.536 111.938 114.554 -0.133 0.000 2.955 75 T HA 0.381 4.560 4.350 -0.285 0.000 0.251 75 T C 0.186 174.833 174.700 -0.089 0.000 1.002 75 T CA 1.092 63.188 62.100 -0.007 0.000 0.970 75 T CB 0.673 69.539 68.868 -0.004 0.000 1.091 75 T HN 0.438 nan 8.240 nan 0.000 0.495 76 D N 1.068 121.225 120.400 -0.404 0.000 2.344 76 D HA 0.556 5.025 4.640 -0.285 0.000 0.239 76 D C -1.427 174.546 176.300 -0.546 0.000 1.064 76 D CA -0.238 53.590 54.000 -0.287 0.000 0.829 76 D CB 1.377 42.081 40.800 -0.160 0.000 1.129 76 D HN 0.253 nan 8.370 nan 0.000 0.506 77 F N 0.345 120.369 119.950 0.123 0.000 2.576 77 F HA 0.392 4.752 4.527 -0.278 0.000 0.313 77 F C 0.589 176.577 175.800 0.313 0.000 1.078 77 F CA -0.796 57.332 58.000 0.213 0.000 0.921 77 F CB 2.319 41.449 39.000 0.216 0.000 1.232 77 F HN 0.023 nan 8.300 nan 0.000 0.459 78 T N 0.525 115.358 114.554 0.465 0.000 2.900 78 T HA 0.743 4.923 4.350 -0.285 0.000 0.295 78 T C -1.686 173.019 174.700 0.008 0.000 1.044 78 T CA -0.772 61.478 62.100 0.250 0.000 0.995 78 T CB 1.844 70.763 68.868 0.086 0.000 1.072 78 T HN 0.550 nan 8.240 nan 0.000 0.473 79 L N 2.417 123.381 121.223 -0.432 0.000 2.305 79 L HA 0.707 4.877 4.340 -0.285 0.000 0.284 79 L C -0.508 176.099 176.870 -0.438 0.000 1.013 79 L CA 0.048 54.432 54.840 -0.759 0.000 0.819 79 L CB 1.773 42.840 42.059 -1.654 0.000 1.227 79 L HN 0.980 nan 8.230 nan 0.000 0.417 80 T N 6.048 120.422 114.554 -0.301 0.000 2.807 80 T HA 0.610 4.789 4.350 -0.285 0.000 0.279 80 T C -0.386 174.144 174.700 -0.284 0.000 0.993 80 T CA -0.366 61.589 62.100 -0.241 0.000 0.970 80 T CB 1.260 70.035 68.868 -0.155 0.000 0.950 80 T HN 0.347 nan 8.240 nan 0.000 0.441 81 I N 2.610 122.981 120.570 -0.331 0.000 2.330 81 I HA 0.344 4.343 4.170 -0.285 0.000 0.289 81 I C 1.461 177.405 176.117 -0.289 0.000 1.001 81 I CA -0.641 60.404 61.300 -0.426 0.000 1.193 81 I CB 0.514 38.207 38.000 -0.512 0.000 1.345 81 I HN 0.816 nan 8.210 nan 0.000 0.461 82 G N 5.435 114.080 108.800 -0.257 0.000 2.545 82 G HA2 -0.147 3.642 3.960 -0.285 0.000 0.217 82 G HA3 -0.147 3.642 3.960 -0.285 0.000 0.217 82 G C 0.502 175.308 174.900 -0.155 0.000 1.218 82 G CA 0.921 45.918 45.100 -0.172 0.000 0.787 82 G HN 0.691 nan 8.290 nan 0.000 0.571 83 S N -0.376 115.222 115.700 -0.170 0.000 2.779 83 S HA 0.497 4.797 4.470 -0.285 0.000 0.293 83 S C -0.586 173.919 174.600 -0.158 0.000 1.150 83 S CA -0.575 57.544 58.200 -0.136 0.000 1.057 83 S CB 1.578 64.721 63.200 -0.096 0.000 1.021 83 S HN 0.919 nan 8.310 nan 0.000 0.485 84 V N 0.961 120.786 119.914 -0.148 0.000 2.540 84 V HA 0.464 4.413 4.120 -0.285 0.000 0.297 84 V C 0.292 176.339 176.094 -0.078 0.000 1.024 84 V CA -0.301 61.918 62.300 -0.135 0.000 1.105 84 V CB -0.600 31.162 31.823 -0.103 0.000 0.938 84 V HN 0.746 nan 8.190 nan 0.000 0.482 85 K N 4.033 124.397 120.400 -0.060 0.000 2.155 85 K HA 0.714 4.864 4.320 -0.285 0.000 0.237 85 K C 1.308 177.913 176.600 0.008 0.000 1.040 85 K CA 0.224 56.501 56.287 -0.017 0.000 0.912 85 K CB 0.644 33.148 32.500 0.005 0.000 1.137 85 K HN 0.752 nan 8.250 nan 0.000 0.498 86 A N 0.881 123.710 122.820 0.015 0.000 1.929 86 A HA -0.141 4.008 4.320 -0.285 0.000 0.216 86 A C 1.583 179.190 177.584 0.038 0.000 1.176 86 A CA 1.660 53.711 52.037 0.022 0.000 0.628 86 A CB -0.677 18.332 19.000 0.016 0.000 0.816 86 A HN 0.815 nan 8.150 nan 0.000 0.444 87 E N -0.046 120.183 120.200 0.048 0.000 2.333 87 E HA -0.211 3.968 4.350 -0.285 0.000 0.198 87 E C 0.113 176.772 176.600 0.098 0.000 1.007 87 E CA 1.264 57.701 56.400 0.063 0.000 0.845 87 E CB -0.439 29.301 29.700 0.067 0.000 0.766 87 E HN 0.459 nan 8.360 nan 0.000 0.507 88 D N 1.020 121.497 120.400 0.128 0.000 2.363 88 D HA 0.005 4.474 4.640 -0.285 0.000 0.226 88 D C 0.396 176.823 176.300 0.212 0.000 1.020 88 D CA 0.109 54.246 54.000 0.228 0.000 0.892 88 D CB -0.177 40.736 40.800 0.189 0.000 0.900 88 D HN 0.166 nan 8.370 nan 0.000 0.531 89 L N 0.950 122.240 121.223 0.111 0.000 2.678 89 L HA 0.250 4.420 4.340 -0.285 0.000 0.276 89 L C -0.054 176.832 176.870 0.028 0.000 1.142 89 L CA 0.285 55.171 54.840 0.077 0.000 0.961 89 L CB -0.446 41.638 42.059 0.041 0.000 1.291 89 L HN -0.018 nan 8.230 nan 0.000 0.476 90 A N 3.586 126.416 122.820 0.016 0.000 2.540 90 A HA 0.727 4.876 4.320 -0.285 0.000 0.291 90 A C -1.497 175.967 177.584 -0.199 0.000 1.083 90 A CA -0.633 51.299 52.037 -0.175 0.000 0.650 90 A CB 0.987 19.735 19.000 -0.420 0.000 1.292 90 A HN 0.206 nan 8.150 nan 0.000 0.435 91 V N 0.665 120.392 119.914 -0.311 0.000 2.394 91 V HA 0.486 4.436 4.120 -0.285 0.000 0.282 91 V C -1.256 174.510 176.094 -0.548 0.000 1.031 91 V CA -0.212 61.890 62.300 -0.329 0.000 0.881 91 V CB 0.672 32.312 31.823 -0.306 0.000 0.982 91 V HN 0.660 nan 8.190 nan 0.000 0.451 92 Y N 3.892 124.015 120.300 -0.293 0.000 2.331 92 Y HA 0.605 4.984 4.550 -0.284 0.000 0.338 92 Y C -0.471 175.378 175.900 -0.085 0.000 0.976 92 Y CA -0.516 57.535 58.100 -0.082 0.000 1.137 92 Y CB 1.400 39.899 38.460 0.066 0.000 1.172 92 Y HN 0.548 nan 8.280 nan 0.000 0.478 93 Y N 2.300 122.879 120.300 0.466 0.000 2.341 93 Y HA 0.462 4.847 4.550 -0.275 0.000 0.338 93 Y C 0.203 176.286 175.900 0.304 0.000 0.965 93 Y CA -1.328 57.008 58.100 0.394 0.000 1.108 93 Y CB 1.187 39.872 38.460 0.375 0.000 1.180 93 Y HN 0.712 nan 8.280 nan 0.000 0.458 94 c N 2.683 121.315 118.600 0.053 0.000 2.466 94 c HA 0.714 5.113 4.570 -0.285 0.000 0.379 94 c C -0.426 173.520 174.090 -0.240 0.000 1.251 94 c CA -0.480 55.490 56.329 -0.597 0.000 2.263 94 c CB 1.103 42.891 42.510 -1.204 0.000 2.511 94 c HN 0.832 nan 8.230 nan 0.000 0.573 95 Q N 1.932 121.505 119.800 -0.378 0.000 2.284 95 Q HA 0.407 4.576 4.340 -0.285 0.000 0.269 95 Q C -1.522 174.199 176.000 -0.464 0.000 1.026 95 Q CA 0.027 55.570 55.803 -0.434 0.000 0.831 95 Q CB 2.349 30.793 28.738 -0.491 0.000 1.322 95 Q HN 1.021 nan 8.270 nan 0.000 0.419 96 Q N 2.026 121.529 119.800 -0.494 0.000 2.282 96 Q HA 0.476 4.645 4.340 -0.285 0.000 0.260 96 Q C -1.033 174.527 176.000 -0.732 0.000 0.964 96 Q CA -0.394 55.062 55.803 -0.579 0.000 0.880 96 Q CB 0.840 29.307 28.738 -0.451 0.000 1.286 96 Q HN 0.604 nan 8.270 nan 0.000 0.445 97 Y N 0.065 119.803 120.300 -0.936 0.000 2.672 97 Y HA 0.534 4.913 4.550 -0.284 0.000 0.272 97 Y C 0.816 176.249 175.900 -0.779 0.000 1.055 97 Y CA -0.631 56.517 58.100 -1.588 0.000 1.151 97 Y CB 0.207 37.525 38.460 -1.903 0.000 1.190 97 Y HN 0.645 nan 8.280 nan 0.000 0.574 98 S N 0.556 115.881 115.700 -0.625 0.000 2.404 98 S HA 0.176 4.476 4.470 -0.285 0.000 0.223 98 S C 0.411 174.826 174.600 -0.309 0.000 1.040 98 S CA 0.555 58.469 58.200 -0.478 0.000 0.957 98 S CB -0.021 62.936 63.200 -0.406 0.000 0.826 98 S HN 0.545 nan 8.310 nan 0.000 0.491 99 N N -0.713 117.855 118.700 -0.221 0.000 2.396 99 N HA 0.289 4.859 4.740 -0.285 0.000 0.275 99 N C -1.897 173.604 175.510 -0.014 0.000 1.218 99 N CA -0.457 52.515 53.050 -0.129 0.000 0.812 99 N CB 1.335 39.783 38.487 -0.065 0.000 1.592 99 N HN 0.207 nan 8.380 nan 0.000 0.480 100 Y N 1.140 121.502 120.300 0.103 0.000 2.425 100 Y HA 0.186 4.551 4.550 -0.308 0.000 0.331 100 Y C -1.238 174.712 175.900 0.084 0.000 1.157 100 Y CA -1.122 57.000 58.100 0.037 0.000 1.372 100 Y CB 0.308 38.796 38.460 0.046 0.000 1.253 100 Y HN 0.258 nan 8.280 nan 0.000 0.536 101 P HA -0.007 nan 4.420 nan 0.000 0.277 101 P C -1.000 176.356 177.300 0.094 0.000 1.240 101 P CA -0.577 62.701 63.100 0.297 0.000 0.798 101 P CB 0.731 32.724 31.700 0.489 0.000 0.979 102 W N 1.679 122.513 121.300 -0.775 0.000 2.193 102 W HA 0.278 4.856 4.660 -0.136 0.000 0.338 102 W C 0.870 177.233 176.519 -0.260 0.000 1.310 102 W CA 0.296 57.193 57.345 -0.747 0.000 1.243 102 W CB -0.508 28.105 29.460 -1.412 0.000 1.165 102 W HN 0.332 nan 8.180 nan 0.000 0.566 103 T N 0.074 114.604 114.554 -0.040 0.000 2.903 103 T HA 0.763 4.943 4.350 -0.285 0.000 0.299 103 T C -1.051 173.596 174.700 -0.088 0.000 1.093 103 T CA -0.885 61.267 62.100 0.086 0.000 1.002 103 T CB 1.656 70.584 68.868 0.099 0.000 1.127 103 T HN 0.029 nan 8.240 nan 0.000 0.488 104 F N 0.221 120.220 119.950 0.081 0.000 2.523 104 F HA 0.719 5.058 4.527 -0.314 0.000 0.329 104 F C 1.224 177.072 175.800 0.080 0.000 1.061 104 F CA -0.497 57.538 58.000 0.058 0.000 0.967 104 F CB 1.654 40.665 39.000 0.018 0.000 1.218 104 F HN 1.018 nan 8.300 nan 0.000 0.480 105 G N 0.012 108.987 108.800 0.291 0.000 2.599 105 G HA2 0.381 4.170 3.960 -0.285 0.000 0.264 105 G HA3 0.381 4.170 3.960 -0.285 0.000 0.264 105 G C 0.968 176.082 174.900 0.356 0.000 1.200 105 G CA -0.229 45.022 45.100 0.251 0.000 0.896 105 G HN 0.918 nan 8.290 nan 0.000 0.536 106 G N -1.222 107.743 108.800 0.274 0.000 2.471 106 G HA2 0.438 4.227 3.960 -0.285 0.000 0.219 106 G HA3 0.438 4.227 3.960 -0.285 0.000 0.219 106 G C 1.007 176.107 174.900 0.332 0.000 1.125 106 G CA 1.027 46.289 45.100 0.270 0.000 0.775 106 G HN 2.025 nan 8.290 nan 0.000 0.548 107 G N -2.170 106.805 108.800 0.292 0.000 2.697 107 G HA2 0.183 3.972 3.960 -0.285 0.000 0.686 107 G HA3 0.183 3.972 3.960 -0.285 0.000 0.686 107 G C -0.628 174.289 174.900 0.028 0.000 1.179 107 G CA -0.358 44.751 45.100 0.015 0.000 0.765 107 G HN 0.592 nan 8.290 nan 0.000 0.649 108 T N 1.733 116.285 114.554 -0.002 0.000 2.815 108 T HA 0.583 4.763 4.350 -0.285 0.000 0.289 108 T C 0.369 175.106 174.700 0.062 0.000 1.000 108 T CA -0.560 61.580 62.100 0.066 0.000 0.958 108 T CB 1.363 70.301 68.868 0.116 0.000 0.944 108 T HN 0.688 nan 8.240 nan 0.000 0.442 109 R N 3.600 124.125 120.500 0.042 0.000 2.265 109 R HA 0.494 4.663 4.340 -0.285 0.000 0.319 109 R C -0.751 175.592 176.300 0.071 0.000 1.006 109 R CA -0.655 55.472 56.100 0.045 0.000 0.880 109 R CB 0.496 30.808 30.300 0.019 0.000 1.077 109 R HN 0.561 nan 8.270 nan 0.000 0.454 110 L N 5.662 126.950 121.223 0.110 0.000 2.261 110 L HA 0.246 4.416 4.340 -0.285 0.000 0.289 110 L C 0.015 176.919 176.870 0.057 0.000 1.059 110 L CA -0.241 54.651 54.840 0.087 0.000 0.816 110 L CB 1.146 43.285 42.059 0.133 0.000 1.191 110 L HN 0.616 nan 8.230 nan 0.000 0.431 111 E N 4.934 125.155 120.200 0.035 0.000 2.191 111 E HA 0.443 4.622 4.350 -0.285 0.000 0.278 111 E C -0.424 176.187 176.600 0.019 0.000 0.972 111 E CA -0.805 55.611 56.400 0.026 0.000 0.804 111 E CB 2.022 31.734 29.700 0.021 0.000 1.110 111 E HN 0.512 nan 8.360 nan 0.000 0.394 112 I N -0.422 120.159 120.570 0.018 0.000 2.441 112 I HA 0.314 4.314 4.170 -0.285 0.000 0.287 112 I C -0.243 175.879 176.117 0.008 0.000 1.049 112 I CA -0.655 60.653 61.300 0.012 0.000 1.381 112 I CB 0.544 38.552 38.000 0.013 0.000 1.409 112 I HN 0.361 nan 8.210 nan 0.000 0.523 135 E N 2.138 122.299 120.200 -0.064 0.000 2.007 135 E HA 0.078 4.258 4.350 -0.285 0.000 0.194 135 E C 0.446 176.974 176.600 -0.119 0.000 0.999 135 E CA 1.660 58.017 56.400 -0.071 0.000 0.811 135 E CB -0.559 29.111 29.700 -0.051 0.000 0.762 135 E HN 0.469 nan 8.360 nan 0.000 0.450 136 V N 2.646 122.408 119.914 -0.253 0.000 2.434 136 V HA -0.018 3.931 4.120 -0.285 0.000 0.281 136 V C 0.187 176.087 176.094 -0.323 0.000 1.005 136 V CA 0.734 62.804 62.300 -0.384 0.000 1.089 136 V CB -0.130 31.086 31.823 -1.012 0.000 0.978 136 V HN 0.187 nan 8.190 nan 0.000 0.474 137 Q N 4.668 124.406 119.800 -0.104 0.000 2.331 137 Q HA 0.586 4.755 4.340 -0.285 0.000 0.272 137 Q C -1.339 174.675 176.000 0.024 0.000 1.062 137 Q CA -0.751 55.030 55.803 -0.036 0.000 0.806 137 Q CB 2.981 31.705 28.738 -0.023 0.000 1.312 137 Q HN 0.624 nan 8.270 nan 0.000 0.431 138 L N 2.315 123.561 121.223 0.038 0.000 2.294 138 L HA 0.370 4.540 4.340 -0.285 0.000 0.283 138 L C -0.345 176.537 176.870 0.020 0.000 1.015 138 L CA -0.555 54.302 54.840 0.029 0.000 0.831 138 L CB 1.440 43.506 42.059 0.011 0.000 1.217 138 L HN 0.370 nan 8.230 nan 0.000 0.420 139 Q N 4.234 124.030 119.800 -0.006 0.000 2.368 139 Q HA 0.330 4.499 4.340 -0.285 0.000 0.256 139 Q C -0.944 175.054 176.000 -0.004 0.000 0.980 139 Q CA -0.290 55.513 55.803 -0.001 0.000 0.887 139 Q CB 1.838 30.567 28.738 -0.015 0.000 1.221 139 Q HN 0.589 nan 8.270 nan 0.000 0.458 140 Q N 0.828 120.641 119.800 0.022 0.000 2.214 140 Q HA 0.344 4.513 4.340 -0.285 0.000 0.251 140 Q C 0.159 176.183 176.000 0.041 0.000 0.936 140 Q CA -0.508 55.319 55.803 0.040 0.000 0.894 140 Q CB 1.359 30.134 28.738 0.062 0.000 1.252 140 Q HN 0.684 nan 8.270 nan 0.000 0.448 141 S N 0.201 115.935 115.700 0.056 0.000 2.589 141 S HA 0.316 4.615 4.470 -0.285 0.000 0.265 141 S C 0.598 175.226 174.600 0.047 0.000 1.342 141 S CA -0.515 57.716 58.200 0.052 0.000 1.005 141 S CB 0.539 63.781 63.200 0.070 0.000 0.909 141 S HN 0.713 nan 8.310 nan 0.000 0.555 142 G N 0.737 109.559 108.800 0.037 0.000 2.683 142 G HA2 0.455 4.245 3.960 -0.285 0.000 0.260 142 G HA3 0.455 4.245 3.960 -0.285 0.000 0.260 142 G C -2.460 172.460 174.900 0.032 0.000 1.238 142 G CA -1.388 43.730 45.100 0.030 0.000 0.934 142 G HN 0.685 nan 8.290 nan 0.000 0.534 143 P HA 0.182 nan 4.420 nan 0.000 0.269 143 P C -0.753 176.564 177.300 0.029 0.000 1.209 143 P CA 0.174 63.292 63.100 0.029 0.000 0.776 143 P CB 1.077 32.791 31.700 0.023 0.000 0.876 144 E N 1.177 121.398 120.200 0.035 0.000 2.210 144 E HA 0.392 4.571 4.350 -0.285 0.000 0.266 144 E C -0.902 175.716 176.600 0.029 0.000 0.883 144 E CA -0.916 55.500 56.400 0.028 0.000 0.761 144 E CB 2.419 32.133 29.700 0.024 0.000 1.156 144 E HN 0.125 nan 8.360 nan 0.000 0.412 145 V N 3.336 123.263 119.914 0.021 0.000 2.349 145 V HA 0.316 4.265 4.120 -0.285 0.000 0.284 145 V C 0.232 176.334 176.094 0.013 0.000 1.014 145 V CA -0.725 61.587 62.300 0.020 0.000 0.826 145 V CB 1.146 32.979 31.823 0.017 0.000 1.009 145 V HN 0.514 nan 8.190 nan 0.000 0.431 146 V N 2.468 122.390 119.914 0.013 0.000 3.181 146 V HA 0.785 4.734 4.120 -0.285 0.000 0.314 146 V C -0.450 175.648 176.094 0.006 0.000 1.173 146 V CA -1.149 61.154 62.300 0.005 0.000 1.052 146 V CB 2.191 34.013 31.823 -0.002 0.000 1.123 146 V HN 0.799 nan 8.190 nan 0.000 0.454 147 K N -0.608 119.792 120.400 0.000 0.000 2.238 147 K HA 0.588 4.737 4.320 -0.285 0.000 0.239 147 K C -0.413 176.186 176.600 -0.002 0.000 0.987 147 K CA -0.476 55.811 56.287 0.000 0.000 0.857 147 K CB 1.371 33.870 32.500 -0.003 0.000 1.154 147 K HN 0.620 nan 8.250 nan 0.000 0.439 148 T N 0.880 115.434 114.554 -0.000 0.000 2.908 148 T HA 0.197 4.376 4.350 -0.285 0.000 0.301 148 T C 1.201 175.895 174.700 -0.009 0.000 1.019 148 T CA 1.299 63.398 62.100 -0.003 0.000 1.152 148 T CB 0.210 69.077 68.868 -0.001 0.000 0.966 148 T HN 0.942 nan 8.240 nan 0.000 0.540 149 G N 1.806 110.598 108.800 -0.014 0.000 2.241 149 G HA2 -0.113 3.676 3.960 -0.285 0.000 0.244 149 G HA3 -0.113 3.676 3.960 -0.285 0.000 0.244 149 G C 0.381 175.266 174.900 -0.026 0.000 0.998 149 G CA 0.055 45.143 45.100 -0.020 0.000 0.621 149 G HN 1.148 nan 8.290 nan 0.000 0.519 150 A N -0.015 122.791 122.820 -0.024 0.000 2.280 150 A HA 0.793 4.942 4.320 -0.285 0.000 0.268 150 A C 0.692 178.252 177.584 -0.040 0.000 1.111 150 A CA 1.053 53.072 52.037 -0.029 0.000 0.814 150 A CB 0.620 19.606 19.000 -0.023 0.000 1.093 150 A HN 1.048 nan 8.150 nan 0.000 0.498 151 S N -1.657 114.015 115.700 -0.047 0.000 2.578 151 S HA 0.618 4.918 4.470 -0.285 0.000 0.301 151 S C -0.924 173.638 174.600 -0.063 0.000 1.091 151 S CA -0.472 57.690 58.200 -0.063 0.000 1.032 151 S CB 1.602 64.760 63.200 -0.070 0.000 1.064 151 S HN 0.945 nan 8.310 nan 0.000 0.508 152 V N 2.563 122.428 119.914 -0.083 0.000 2.841 152 V HA 0.617 4.566 4.120 -0.285 0.000 0.310 152 V C -1.172 174.862 176.094 -0.101 0.000 1.090 152 V CA -0.736 61.516 62.300 -0.080 0.000 0.930 152 V CB 1.988 33.764 31.823 -0.077 0.000 1.014 152 V HN 0.822 nan 8.190 nan 0.000 0.425 153 K N 6.489 126.850 120.400 -0.065 0.000 2.394 153 K HA 0.608 4.757 4.320 -0.285 0.000 0.260 153 K C -1.332 175.279 176.600 0.018 0.000 0.967 153 K CA -0.568 55.694 56.287 -0.041 0.000 0.855 153 K CB 1.291 33.772 32.500 -0.032 0.000 1.101 153 K HN 0.685 nan 8.250 nan 0.000 0.433 154 I N 3.206 123.772 120.570 -0.007 0.000 2.385 154 I HA 0.155 4.155 4.170 -0.285 0.000 0.294 154 I C 0.269 176.501 176.117 0.193 0.000 0.988 154 I CA -0.545 60.794 61.300 0.065 0.000 1.265 154 I CB 1.856 39.867 38.000 0.019 0.000 1.388 154 I HN 0.639 nan 8.210 nan 0.000 0.480 155 S N 4.690 120.505 115.700 0.190 0.000 2.593 155 S HA 0.579 4.878 4.470 -0.285 0.000 0.297 155 S C -0.709 173.910 174.600 0.033 0.000 1.112 155 S CA -0.728 57.490 58.200 0.030 0.000 1.043 155 S CB 1.859 65.076 63.200 0.028 0.000 1.054 155 S HN 0.763 nan 8.310 nan 0.000 0.516 156 c N 3.235 121.769 118.600 -0.111 0.000 2.547 156 c HA 0.666 5.065 4.570 -0.285 0.000 0.327 156 c C -0.549 173.442 174.090 -0.166 0.000 1.076 156 c CA -0.600 55.684 56.329 -0.076 0.000 1.390 156 c CB -0.397 42.062 42.510 -0.084 0.000 1.918 156 c HN 1.068 nan 8.230 nan 0.000 0.438 157 K N 4.208 124.523 120.400 -0.143 0.000 2.276 157 K HA 0.712 4.862 4.320 -0.285 0.000 0.285 157 K C -0.117 176.404 176.600 -0.130 0.000 1.062 157 K CA 0.137 56.318 56.287 -0.177 0.000 0.918 157 K CB 1.035 33.452 32.500 -0.137 0.000 1.055 157 K HN 0.811 nan 8.250 nan 0.000 0.477 158 A N 3.422 126.129 122.820 -0.189 0.000 2.305 158 A HA 0.663 4.812 4.320 -0.285 0.000 0.322 158 A C -0.847 176.596 177.584 -0.236 0.000 1.187 158 A CA -0.404 51.559 52.037 -0.124 0.000 0.825 158 A CB 0.655 19.651 19.000 -0.007 0.000 1.164 158 A HN 0.882 nan 8.150 nan 0.000 0.498 159 S N 0.376 115.976 115.700 -0.167 0.000 2.607 159 S HA 0.766 5.065 4.470 -0.285 0.000 0.273 159 S C 0.434 174.979 174.600 -0.091 0.000 1.148 159 S CA 0.064 58.158 58.200 -0.177 0.000 0.833 159 S CB 1.205 64.337 63.200 -0.114 0.000 1.130 159 S HN 2.575 nan 8.310 nan 0.000 0.470 160 G N -0.118 108.631 108.800 -0.085 0.000 2.176 160 G HA2 -0.110 3.679 3.960 -0.285 0.000 0.253 160 G HA3 -0.110 3.679 3.960 -0.285 0.000 0.253 160 G C -0.285 174.657 174.900 0.071 0.000 0.979 160 G CA 0.894 45.986 45.100 -0.014 0.000 0.641 160 G HN 2.125 nan 8.290 nan 0.000 0.530 161 Y N -1.941 118.300 120.300 -0.099 0.000 2.689 161 Y HA 0.765 5.140 4.550 -0.292 0.000 0.333 161 Y C -0.148 175.757 175.900 0.009 0.000 1.208 161 Y CA -0.986 57.066 58.100 -0.079 0.000 1.055 161 Y CB 0.739 39.056 38.460 -0.238 0.000 1.304 161 Y HN 0.490 nan 8.280 nan 0.000 0.455 162 S N 2.408 118.214 115.700 0.177 0.000 2.423 162 S HA 0.104 4.403 4.470 -0.285 0.000 0.302 162 S C 0.706 175.405 174.600 0.166 0.000 1.143 162 S CA -0.440 57.835 58.200 0.124 0.000 1.080 162 S CB -0.788 62.519 63.200 0.178 0.000 1.081 162 S HN 0.657 nan 8.310 nan 0.000 0.522 163 F N 5.034 124.835 119.950 -0.247 0.000 2.087 163 F HA -0.187 4.171 4.527 -0.281 0.000 0.299 163 F C 2.581 178.404 175.800 0.039 0.000 1.100 163 F CA 2.533 60.403 58.000 -0.217 0.000 1.226 163 F CB -0.945 37.900 39.000 -0.258 0.000 0.983 163 F HN 0.686 nan 8.300 nan 0.000 0.479 164 T N -2.632 111.902 114.554 -0.033 0.000 3.113 164 T HA 0.069 4.249 4.350 -0.285 0.000 0.263 164 T C 1.929 176.521 174.700 -0.179 0.000 1.143 164 T CA 0.703 62.708 62.100 -0.159 0.000 1.090 164 T CB -0.915 67.928 68.868 -0.041 0.000 0.922 164 T HN 0.340 nan 8.240 nan 0.000 0.521 165 G N -0.810 107.957 108.800 -0.056 0.000 3.042 165 G HA2 0.413 4.202 3.960 -0.285 0.000 0.212 165 G HA3 0.413 4.202 3.960 -0.285 0.000 0.212 165 G C -0.292 174.310 174.900 -0.497 0.000 1.166 165 G CA -0.318 44.669 45.100 -0.188 0.000 0.767 165 G HN 0.531 nan 8.290 nan 0.000 0.546 166 Y N -1.795 118.284 120.300 -0.368 0.000 2.698 166 Y HA 0.687 5.057 4.550 -0.300 0.000 0.332 166 Y C -0.680 174.795 175.900 -0.709 0.000 1.119 166 Y CA -1.408 56.445 58.100 -0.412 0.000 1.109 166 Y CB 1.522 39.881 38.460 -0.169 0.000 1.308 166 Y HN -0.086 nan 8.280 nan 0.000 0.499 167 F N 1.284 121.181 119.950 -0.089 0.000 2.538 167 F HA 0.558 4.891 4.527 -0.324 0.000 0.325 167 F C -0.647 175.022 175.800 -0.219 0.000 1.066 167 F CA -0.988 56.874 58.000 -0.231 0.000 0.946 167 F CB 1.315 40.089 39.000 -0.376 0.000 1.199 167 F HN -0.033 nan 8.300 nan 0.000 0.473 168 I N 2.575 123.099 120.570 -0.077 0.000 2.354 168 I HA 0.275 4.274 4.170 -0.285 0.000 0.286 168 I C -0.781 175.135 176.117 -0.335 0.000 1.007 168 I CA -0.818 60.340 61.300 -0.238 0.000 1.167 168 I CB 0.798 38.657 38.000 -0.236 0.000 1.320 168 I HN 0.585 nan 8.210 nan 0.000 0.458 169 N N 5.469 123.946 118.700 -0.372 0.000 2.508 169 N HA 0.474 5.043 4.740 -0.285 0.000 0.285 169 N C -1.330 173.779 175.510 -0.668 0.000 1.144 169 N CA -0.200 52.653 53.050 -0.329 0.000 0.978 169 N CB 0.991 39.471 38.487 -0.012 0.000 1.180 169 N HN 0.382 nan 8.380 nan 0.000 0.484 170 W N 0.551 121.576 121.300 -0.459 0.000 2.619 170 W HA 0.577 4.973 4.660 -0.441 0.000 0.327 170 W C -1.153 175.233 176.519 -0.220 0.000 1.027 170 W CA -0.655 56.495 57.345 -0.325 0.000 1.233 170 W CB 1.228 30.469 29.460 -0.366 0.000 1.370 170 W HN 0.025 nan 8.180 nan 0.000 0.453 171 V N 3.445 123.453 119.914 0.156 0.000 2.604 171 V HA 0.440 4.389 4.120 -0.285 0.000 0.305 171 V C -0.346 175.867 176.094 0.197 0.000 1.043 171 V CA -1.508 60.879 62.300 0.144 0.000 0.888 171 V CB 1.839 33.736 31.823 0.124 0.000 0.995 171 V HN 0.389 nan 8.190 nan 0.000 0.429 172 K N 3.216 123.632 120.400 0.027 0.000 2.185 172 K HA 0.641 4.790 4.320 -0.285 0.000 0.269 172 K C -0.875 175.667 176.600 -0.096 0.000 0.987 172 K CA -0.750 55.456 56.287 -0.135 0.000 0.865 172 K CB 1.153 33.585 32.500 -0.114 0.000 1.090 172 K HN 0.573 nan 8.250 nan 0.000 0.450 173 K N 3.334 123.659 120.400 -0.126 0.000 2.545 173 K HA 0.314 4.464 4.320 -0.285 0.000 0.252 173 K C -1.407 175.147 176.600 -0.077 0.000 0.948 173 K CA -0.554 55.697 56.287 -0.060 0.000 0.827 173 K CB 0.974 33.533 32.500 0.100 0.000 1.128 173 K HN 0.552 nan 8.250 nan 0.000 0.429 174 N N 1.591 120.260 118.700 -0.051 0.000 2.399 174 N HA 0.205 4.774 4.740 -0.285 0.000 0.295 174 N C -1.005 174.509 175.510 0.007 0.000 1.048 174 N CA -0.495 52.543 53.050 -0.021 0.000 0.886 174 N CB 1.837 40.322 38.487 -0.002 0.000 1.185 174 N HN 0.719 nan 8.380 nan 0.000 0.487 175 S N -0.209 115.502 115.700 0.018 0.000 2.533 175 S HA 0.373 4.672 4.470 -0.285 0.000 0.282 175 S C 1.286 175.914 174.600 0.046 0.000 1.304 175 S CA 0.230 58.452 58.200 0.035 0.000 1.063 175 S CB 0.816 64.035 63.200 0.031 0.000 0.881 175 S HN 0.882 nan 8.310 nan 0.000 0.493 176 G N 2.070 110.910 108.800 0.066 0.000 2.176 176 G HA2 -0.221 3.569 3.960 -0.285 0.000 0.253 176 G HA3 -0.221 3.569 3.960 -0.285 0.000 0.253 176 G C -0.144 174.809 174.900 0.090 0.000 0.979 176 G CA 0.326 45.470 45.100 0.074 0.000 0.641 176 G HN 0.809 nan 8.290 nan 0.000 0.530 177 K N 0.261 120.715 120.400 0.089 0.000 2.395 177 K HA 0.626 4.776 4.320 -0.285 0.000 0.247 177 K C 0.101 176.747 176.600 0.077 0.000 0.973 177 K CA -0.516 55.822 56.287 0.085 0.000 0.828 177 K CB 1.660 34.192 32.500 0.052 0.000 1.272 177 K HN 0.127 nan 8.250 nan 0.000 0.439 178 S N 2.532 118.279 115.700 0.078 0.000 2.568 178 S HA 0.134 4.434 4.470 -0.285 0.000 0.282 178 S C -2.335 172.121 174.600 -0.239 0.000 1.338 178 S CA -0.925 57.256 58.200 -0.032 0.000 1.045 178 S CB -0.056 63.207 63.200 0.104 0.000 0.873 178 S HN 0.337 nan 8.310 nan 0.000 0.516 179 P HA 0.244 nan 4.420 nan 0.000 0.271 179 P C -0.664 176.398 177.300 -0.398 0.000 1.216 179 P CA -0.264 62.410 63.100 -0.709 0.000 0.776 179 P CB 0.425 31.235 31.700 -1.483 0.000 0.881 180 E N 1.217 121.359 120.200 -0.098 0.000 2.158 180 E HA 0.159 4.338 4.350 -0.285 0.000 0.271 180 E C -1.101 175.663 176.600 0.273 0.000 0.911 180 E CA -0.647 55.879 56.400 0.210 0.000 0.767 180 E CB 1.146 31.042 29.700 0.327 0.000 1.120 180 E HN 0.435 nan 8.360 nan 0.000 0.405 181 W N 5.286 126.773 121.300 0.312 0.000 2.485 181 W HA 0.175 4.729 4.660 -0.178 0.000 0.315 181 W C 0.153 176.744 176.519 0.120 0.000 1.304 181 W CA -0.060 57.443 57.345 0.263 0.000 1.345 181 W CB 0.169 29.843 29.460 0.356 0.000 1.368 181 W HN 0.660 nan 8.180 nan 0.000 0.497 182 I N 4.872 125.212 120.570 -0.383 0.000 2.233 182 I HA 0.141 4.140 4.170 -0.285 0.000 0.243 182 I C 1.631 177.413 176.117 -0.557 0.000 1.093 182 I CA 1.450 62.426 61.300 -0.541 0.000 1.380 182 I CB -0.626 37.112 38.000 -0.438 0.000 1.067 182 I HN 0.570 nan 8.210 nan 0.000 0.413 183 G N -1.096 107.007 108.800 -1.162 0.000 2.317 183 G HA2 0.376 4.165 3.960 -0.285 0.000 0.293 183 G HA3 0.376 4.165 3.960 -0.285 0.000 0.293 183 G C -1.848 172.394 174.900 -1.097 0.000 1.287 183 G CA -0.558 43.583 45.100 -1.598 0.000 0.850 183 G HN 0.338 nan 8.290 nan 0.000 0.515 184 H N -1.322 117.424 119.070 -0.539 0.000 2.985 184 H HA 0.855 5.108 4.556 -0.507 0.000 0.360 184 H C -1.434 173.792 175.328 -0.170 0.000 1.221 184 H CA -1.411 54.430 56.048 -0.345 0.000 1.121 184 H CB 1.562 31.227 29.762 -0.161 0.000 1.854 184 H HN 0.822 nan 8.280 nan 0.000 0.551 185 I N 0.956 121.572 120.570 0.076 0.000 2.545 185 I HA 0.375 4.374 4.170 -0.285 0.000 0.292 185 I C -0.367 175.824 176.117 0.123 0.000 1.040 185 I CA -0.735 60.650 61.300 0.141 0.000 1.068 185 I CB 1.830 39.921 38.000 0.152 0.000 1.251 185 I HN 0.772 nan 8.210 nan 0.000 0.424 186 S N 4.163 119.958 115.700 0.160 0.000 2.465 186 S HA 0.105 4.404 4.470 -0.285 0.000 0.280 186 S C 1.031 175.562 174.600 -0.114 0.000 1.232 186 S CA -0.143 58.060 58.200 0.005 0.000 1.066 186 S CB 0.807 64.074 63.200 0.111 0.000 0.929 186 S HN 0.743 nan 8.310 nan 0.000 0.494 187 S N 3.695 119.194 115.700 -0.335 0.000 2.447 187 S HA -0.085 4.214 4.470 -0.285 0.000 0.233 187 S C 1.959 176.414 174.600 -0.241 0.000 1.006 187 S CA 1.255 59.209 58.200 -0.411 0.000 0.957 187 S CB -0.179 62.422 63.200 -0.999 0.000 0.773 187 S HN 0.938 nan 8.310 nan 0.000 0.507 188 S N -0.570 115.010 115.700 -0.200 0.000 2.502 188 S HA 0.170 4.469 4.470 -0.285 0.000 0.228 188 S C 1.299 175.784 174.600 -0.192 0.000 1.061 188 S CA -0.092 58.012 58.200 -0.160 0.000 0.935 188 S CB -0.494 62.612 63.200 -0.156 0.000 0.809 188 S HN 0.499 nan 8.310 nan 0.000 0.510 189 Y N 1.712 121.978 120.300 -0.057 0.000 2.458 189 Y HA 0.591 4.966 4.550 -0.293 0.000 0.256 189 Y C 1.520 177.436 175.900 0.027 0.000 1.159 189 Y CA -0.296 57.800 58.100 -0.006 0.000 1.261 189 Y CB 0.136 38.596 38.460 0.000 0.000 1.119 189 Y HN 0.398 nan 8.280 nan 0.000 0.524 190 A N 0.188 123.086 122.820 0.130 0.000 2.798 190 A HA -0.238 3.911 4.320 -0.285 0.000 0.282 190 A C 0.479 178.157 177.584 0.156 0.000 1.464 190 A CA 1.214 53.332 52.037 0.135 0.000 0.844 190 A CB -2.458 16.612 19.000 0.117 0.000 1.006 190 A HN 0.250 nan 8.150 nan 0.000 0.577 191 T N 1.495 116.151 114.554 0.170 0.000 2.749 191 T HA 0.487 4.666 4.350 -0.285 0.000 0.295 191 T C 0.317 175.102 174.700 0.141 0.000 0.936 191 T CA 0.481 62.672 62.100 0.151 0.000 1.060 191 T CB 1.182 70.142 68.868 0.153 0.000 0.904 191 T HN 0.481 nan 8.240 nan 0.000 0.500 192 S N 2.539 118.287 115.700 0.081 0.000 2.454 192 S HA 0.607 4.906 4.470 -0.285 0.000 0.306 192 S C 0.004 174.483 174.600 -0.203 0.000 1.100 192 S CA -0.771 57.402 58.200 -0.046 0.000 1.087 192 S CB 1.244 64.370 63.200 -0.125 0.000 1.019 192 S HN 0.693 nan 8.310 nan 0.000 0.480 193 T N 3.486 117.840 114.554 -0.333 0.000 2.812 193 T HA 0.503 4.682 4.350 -0.285 0.000 0.282 193 T C -1.358 172.987 174.700 -0.591 0.000 0.990 193 T CA -0.338 61.493 62.100 -0.448 0.000 0.960 193 T CB 0.422 68.887 68.868 -0.672 0.000 0.948 193 T HN 0.424 nan 8.240 nan 0.000 0.438 194 Y N 1.789 121.969 120.300 -0.201 0.000 2.377 194 Y HA 0.398 4.818 4.550 -0.217 0.000 0.339 194 Y C 0.780 176.648 175.900 -0.052 0.000 1.011 194 Y CA -1.241 56.739 58.100 -0.200 0.000 1.093 194 Y CB 1.037 39.374 38.460 -0.205 0.000 1.201 194 Y HN 0.487 nan 8.280 nan 0.000 0.455 195 N N 2.421 121.220 118.700 0.165 0.000 2.440 195 N HA -0.105 4.465 4.740 -0.285 0.000 0.265 195 N C 1.057 176.735 175.510 0.281 0.000 1.239 195 N CA 0.365 53.628 53.050 0.356 0.000 0.909 195 N CB 1.061 39.857 38.487 0.514 0.000 1.066 195 N HN 0.808 nan 8.380 nan 0.000 0.474 196 Q N 3.904 123.825 119.800 0.202 0.000 2.248 196 Q HA -0.185 3.985 4.340 -0.285 0.000 0.208 196 Q C 1.437 177.462 176.000 0.042 0.000 0.984 196 Q CA 1.643 57.508 55.803 0.104 0.000 0.875 196 Q CB 0.044 28.833 28.738 0.085 0.000 0.910 196 Q HN 0.500 nan 8.270 nan 0.000 0.433 197 K N -0.713 119.712 120.400 0.041 0.000 2.152 197 K HA -0.130 4.019 4.320 -0.285 0.000 0.206 197 K C 0.652 177.019 176.600 -0.388 0.000 1.048 197 K CA 1.236 57.407 56.287 -0.194 0.000 0.933 197 K CB -0.070 32.270 32.500 -0.265 0.000 0.721 197 K HN 0.346 nan 8.250 nan 0.000 0.447 198 F N -0.032 119.929 119.950 0.019 0.000 2.682 198 F HA 0.183 4.561 4.527 -0.247 0.000 0.308 198 F C 1.741 177.449 175.800 -0.153 0.000 1.093 198 F CA -0.342 57.638 58.000 -0.033 0.000 1.244 198 F CB 0.348 39.359 39.000 0.018 0.000 1.052 198 F HN -0.151 nan 8.300 nan 0.000 0.573 199 K N 1.805 122.189 120.400 -0.028 0.000 2.059 199 K HA -0.222 3.927 4.320 -0.285 0.000 0.212 199 K C 1.273 177.669 176.600 -0.339 0.000 1.050 199 K CA 2.089 58.249 56.287 -0.212 0.000 0.927 199 K CB -0.217 32.217 32.500 -0.110 0.000 0.714 199 K HN 0.253 nan 8.250 nan 0.000 0.447 200 N N -0.695 117.878 118.700 -0.211 0.000 2.320 200 N HA 0.028 4.597 4.740 -0.285 0.000 0.237 200 N C 0.537 175.948 175.510 -0.165 0.000 1.129 200 N CA 0.096 53.024 53.050 -0.204 0.000 0.854 200 N CB 1.098 39.497 38.487 -0.145 0.000 1.083 200 N HN 0.056 nan 8.380 nan 0.000 0.504 201 K N 0.202 120.510 120.400 -0.152 0.000 2.403 201 K HA 0.438 4.587 4.320 -0.285 0.000 0.199 201 K C -0.029 176.487 176.600 -0.139 0.000 1.199 201 K CA 0.387 56.623 56.287 -0.084 0.000 0.924 201 K CB 0.548 33.076 32.500 0.047 0.000 1.137 201 K HN 0.168 nan 8.250 nan 0.000 0.510 202 A N 0.144 122.828 122.820 -0.227 0.000 2.356 202 A HA 0.853 5.002 4.320 -0.285 0.000 0.323 202 A C -1.232 176.022 177.584 -0.550 0.000 1.119 202 A CA -0.385 51.458 52.037 -0.324 0.000 0.790 202 A CB 1.611 20.468 19.000 -0.239 0.000 1.273 202 A HN 0.262 nan 8.150 nan 0.000 0.452 203 A N 1.014 123.578 122.820 -0.427 0.000 2.427 203 A HA 0.715 4.864 4.320 -0.285 0.000 0.298 203 A C -1.099 176.407 177.584 -0.130 0.000 1.036 203 A CA -0.417 51.422 52.037 -0.331 0.000 0.701 203 A CB 0.636 19.504 19.000 -0.220 0.000 1.250 203 A HN 0.704 nan 8.150 nan 0.000 0.412 204 F N 1.815 121.849 119.950 0.139 0.000 2.420 204 F HA 0.640 5.187 4.527 0.035 0.000 0.342 204 F C 1.002 176.865 175.800 0.104 0.000 1.113 204 F CA -0.381 57.644 58.000 0.041 0.000 1.059 204 F CB 2.570 41.585 39.000 0.024 0.000 1.128 204 F HN 0.627 nan 8.300 nan 0.000 0.475 205 T N -0.117 114.650 114.554 0.354 0.000 2.906 205 T HA 0.770 4.949 4.350 -0.285 0.000 0.295 205 T C -0.861 174.091 174.700 0.421 0.000 1.061 205 T CA -0.881 61.405 62.100 0.310 0.000 1.000 205 T CB 1.728 70.715 68.868 0.198 0.000 1.103 205 T HN 0.568 nan 8.240 nan 0.000 0.486 206 V N -1.075 119.051 119.914 0.354 0.000 2.789 206 V HA 0.769 4.718 4.120 -0.285 0.000 0.311 206 V C -1.380 174.910 176.094 0.327 0.000 1.073 206 V CA -0.885 61.646 62.300 0.385 0.000 0.921 206 V CB 1.927 33.976 31.823 0.376 0.000 1.009 206 V HN 0.978 nan 8.190 nan 0.000 0.426 207 D N 2.512 123.095 120.400 0.304 0.000 2.454 207 D HA 0.398 4.867 4.640 -0.285 0.000 0.225 207 D C 1.045 177.376 176.300 0.052 0.000 1.081 207 D CA 0.016 54.124 54.000 0.179 0.000 0.864 207 D CB 1.876 42.810 40.800 0.223 0.000 1.040 207 D HN 0.691 nan 8.370 nan 0.000 0.517 208 T N 1.023 115.646 114.554 0.115 0.000 2.867 208 T HA -0.142 4.037 4.350 -0.285 0.000 0.268 208 T C 1.858 176.557 174.700 -0.002 0.000 1.057 208 T CA 1.694 63.873 62.100 0.131 0.000 1.136 208 T CB 0.051 68.991 68.868 0.120 0.000 0.874 208 T HN 0.517 nan 8.240 nan 0.000 0.466 209 S N 1.297 116.983 115.700 -0.023 0.000 2.461 209 S HA -0.017 4.282 4.470 -0.285 0.000 0.228 209 S C 1.915 176.458 174.600 -0.095 0.000 1.005 209 S CA 0.991 59.163 58.200 -0.045 0.000 0.942 209 S CB -0.209 62.977 63.200 -0.024 0.000 0.776 209 S HN 0.509 nan 8.310 nan 0.000 0.514 210 S N -0.330 115.284 115.700 -0.143 0.000 2.629 210 S HA 0.367 4.666 4.470 -0.285 0.000 0.236 210 S C 0.393 174.770 174.600 -0.372 0.000 1.010 210 S CA 0.149 58.237 58.200 -0.185 0.000 0.981 210 S CB -0.259 62.881 63.200 -0.099 0.000 0.919 210 S HN 0.403 nan 8.310 nan 0.000 0.514 211 S N 1.118 116.444 115.700 -0.624 0.000 3.631 211 S HA -0.123 4.176 4.470 -0.285 0.000 0.366 211 S C -0.077 173.728 174.600 -1.325 0.000 0.993 211 S CA 1.043 58.420 58.200 -1.371 0.000 1.167 211 S CB -2.207 60.507 63.200 -0.810 0.000 0.909 211 S HN 0.806 nan 8.310 nan 0.000 0.478 212 T N 1.231 115.222 114.554 -0.939 0.000 2.861 212 T HA 0.732 4.911 4.350 -0.285 0.000 0.287 212 T C -0.010 174.444 174.700 -0.411 0.000 1.003 212 T CA 0.008 61.750 62.100 -0.596 0.000 0.977 212 T CB 1.951 70.517 68.868 -0.503 0.000 0.996 212 T HN 0.550 nan 8.240 nan 0.000 0.448 213 A N 2.720 125.368 122.820 -0.288 0.000 2.325 213 A HA 0.922 5.071 4.320 -0.285 0.000 0.333 213 A C -1.186 176.266 177.584 -0.219 0.000 1.155 213 A CA -0.635 51.401 52.037 -0.003 0.000 0.814 213 A CB 0.538 19.696 19.000 0.263 0.000 1.206 213 A HN 0.707 nan 8.150 nan 0.000 0.482 214 F N 0.343 120.475 119.950 0.304 0.000 2.577 214 F HA 0.709 5.064 4.527 -0.286 0.000 0.318 214 F C 0.045 175.774 175.800 -0.118 0.000 1.065 214 F CA -0.588 57.490 58.000 0.130 0.000 0.929 214 F CB 2.407 41.436 39.000 0.047 0.000 1.237 214 F HN 0.537 nan 8.300 nan 0.000 0.468 215 M N 2.784 122.205 119.600 -0.299 0.000 2.204 215 M HA 0.365 4.675 4.480 -0.285 0.000 0.293 215 M C -1.673 174.441 176.300 -0.310 0.000 0.994 215 M CA -0.410 54.566 55.300 -0.540 0.000 0.925 215 M CB 1.873 33.593 32.600 -1.466 0.000 1.577 215 M HN 0.771 nan 8.290 nan 0.000 0.439 216 Q N 4.623 124.302 119.800 -0.201 0.000 2.278 216 Q HA 0.576 4.746 4.340 -0.285 0.000 0.257 216 Q C -1.854 174.015 176.000 -0.218 0.000 0.928 216 Q CA -0.521 55.173 55.803 -0.181 0.000 0.932 216 Q CB 1.289 29.946 28.738 -0.135 0.000 1.221 216 Q HN 0.797 nan 8.270 nan 0.000 0.434 217 L N 5.282 126.375 121.223 -0.217 0.000 2.280 217 L HA 0.458 4.627 4.340 -0.285 0.000 0.287 217 L C -0.121 176.669 176.870 -0.134 0.000 1.023 217 L CA -0.750 53.974 54.840 -0.194 0.000 0.819 217 L CB 0.861 42.770 42.059 -0.249 0.000 1.212 217 L HN 0.683 nan 8.230 nan 0.000 0.420 218 N N 0.660 119.290 118.700 -0.116 0.000 2.459 218 N HA 0.296 4.866 4.740 -0.285 0.000 0.288 218 N C -0.253 175.216 175.510 -0.068 0.000 1.186 218 N CA -0.695 52.300 53.050 -0.091 0.000 0.917 218 N CB 1.738 40.165 38.487 -0.099 0.000 1.219 218 N HN 0.460 nan 8.380 nan 0.000 0.525 219 S N -0.542 115.124 115.700 -0.056 0.000 3.631 219 S HA -0.128 4.171 4.470 -0.285 0.000 0.366 219 S C 0.015 174.598 174.600 -0.028 0.000 0.993 219 S CA -0.113 58.062 58.200 -0.042 0.000 1.167 219 S CB -1.351 61.821 63.200 -0.046 0.000 0.909 219 S HN 0.460 nan 8.310 nan 0.000 0.478 220 L N 2.152 123.361 121.223 -0.024 0.000 2.525 220 L HA 0.347 4.516 4.340 -0.285 0.000 0.278 220 L C 1.412 178.284 176.870 0.004 0.000 1.218 220 L CA 1.176 56.013 54.840 -0.005 0.000 0.878 220 L CB -0.172 41.884 42.059 -0.005 0.000 1.127 220 L HN 0.708 nan 8.230 nan 0.000 0.492 221 T N -1.863 112.703 114.554 0.019 0.000 2.888 221 T HA 0.382 4.561 4.350 -0.285 0.000 0.288 221 T C 1.101 175.822 174.700 0.034 0.000 1.063 221 T CA -0.020 62.091 62.100 0.019 0.000 1.010 221 T CB 1.198 70.074 68.868 0.013 0.000 1.214 221 T HN 0.499 nan 8.240 nan 0.000 0.533 222 S N 0.016 115.733 115.700 0.029 0.000 2.440 222 S HA -0.127 4.172 4.470 -0.285 0.000 0.238 222 S C 1.331 175.958 174.600 0.046 0.000 1.010 222 S CA 0.857 59.078 58.200 0.035 0.000 0.972 222 S CB -0.652 62.563 63.200 0.025 0.000 0.774 222 S HN 0.719 nan 8.310 nan 0.000 0.501 223 E N 1.593 121.820 120.200 0.045 0.000 2.427 223 E HA 0.030 4.209 4.350 -0.285 0.000 0.196 223 E C 0.747 177.402 176.600 0.092 0.000 1.028 223 E CA 0.493 56.925 56.400 0.053 0.000 0.864 223 E CB -0.390 29.331 29.700 0.034 0.000 0.813 223 E HN 0.622 nan 8.360 nan 0.000 0.514 224 D N 0.233 120.701 120.400 0.113 0.000 2.340 224 D HA 0.027 4.496 4.640 -0.285 0.000 0.220 224 D C -0.080 176.359 176.300 0.232 0.000 1.039 224 D CA 0.151 54.271 54.000 0.199 0.000 0.866 224 D CB 0.182 41.082 40.800 0.165 0.000 0.913 224 D HN -0.138 nan 8.370 nan 0.000 0.523 225 S N 0.738 116.519 115.700 0.136 0.000 2.498 225 S HA 0.457 4.757 4.470 -0.285 0.000 0.281 225 S C 0.286 174.916 174.600 0.051 0.000 1.265 225 S CA -0.215 58.049 58.200 0.107 0.000 1.071 225 S CB 0.801 64.040 63.200 0.064 0.000 0.894 225 S HN 0.359 nan 8.310 nan 0.000 0.491 226 A N 3.288 126.113 122.820 0.008 0.000 2.490 226 A HA 0.565 4.715 4.320 -0.285 0.000 0.292 226 A C -1.349 176.082 177.584 -0.254 0.000 1.047 226 A CA -0.749 51.175 52.037 -0.189 0.000 0.632 226 A CB 0.539 19.303 19.000 -0.393 0.000 1.323 226 A HN 0.504 nan 8.150 nan 0.000 0.448 227 V N 0.975 120.711 119.914 -0.296 0.000 2.465 227 V HA 0.482 4.431 4.120 -0.285 0.000 0.279 227 V C -1.058 174.757 176.094 -0.466 0.000 1.045 227 V CA 0.017 62.142 62.300 -0.292 0.000 0.938 227 V CB 0.574 32.253 31.823 -0.239 0.000 0.986 227 V HN 0.650 nan 8.190 nan 0.000 0.467 228 Y N 3.964 124.151 120.300 -0.188 0.000 2.352 228 Y HA 0.629 4.998 4.550 -0.301 0.000 0.339 228 Y C -0.425 175.381 175.900 -0.158 0.000 0.992 228 Y CA -0.582 57.490 58.100 -0.047 0.000 1.100 228 Y CB 1.525 40.038 38.460 0.087 0.000 1.192 228 Y HN 0.526 nan 8.280 nan 0.000 0.458 229 Y N 1.530 122.008 120.300 0.297 0.000 2.429 229 Y HA 0.525 4.894 4.550 -0.301 0.000 0.342 229 Y C 0.017 175.816 175.900 -0.169 0.000 1.004 229 Y CA -1.376 56.808 58.100 0.141 0.000 1.075 229 Y CB 1.377 39.995 38.460 0.263 0.000 1.214 229 Y HN 0.712 nan 8.280 nan 0.000 0.455 230 c N 1.397 119.786 118.600 -0.351 0.000 2.365 230 c HA 0.960 5.359 4.570 -0.285 0.000 0.351 230 c C -0.477 173.279 174.090 -0.558 0.000 1.240 230 c CA -1.012 54.737 56.329 -0.966 0.000 2.062 230 c CB -0.073 41.656 42.510 -1.301 0.000 2.387 230 c HN 0.577 nan 8.230 nan 0.000 0.537 231 V N 3.302 122.825 119.914 -0.653 0.000 2.686 231 V HA 0.547 4.496 4.120 -0.285 0.000 0.306 231 V C -0.073 175.790 176.094 -0.385 0.000 1.065 231 V CA -0.586 61.355 62.300 -0.598 0.000 0.894 231 V CB 1.401 32.607 31.823 -1.028 0.000 1.004 231 V HN 1.018 nan 8.190 nan 0.000 0.424 232 R N 2.469 122.814 120.500 -0.259 0.000 2.390 232 R HA 0.675 4.844 4.340 -0.285 0.000 0.291 232 R C -0.037 176.216 176.300 -0.078 0.000 1.070 232 R CA 0.157 56.156 56.100 -0.167 0.000 1.014 232 R CB 1.244 31.383 30.300 -0.269 0.000 1.007 232 R HN 1.024 nan 8.270 nan 0.000 0.466 233 S N 1.586 117.317 115.700 0.052 0.000 2.588 233 S HA 0.763 5.062 4.470 -0.285 0.000 0.275 233 S C -0.280 174.502 174.600 0.304 0.000 1.130 233 S CA -0.620 57.647 58.200 0.112 0.000 0.855 233 S CB 2.208 65.463 63.200 0.091 0.000 1.116 233 S HN 0.709 nan 8.310 nan 0.000 0.472 234 G N 0.900 109.820 108.800 0.199 0.000 3.264 234 G HA2 0.568 4.357 3.960 -0.285 0.000 0.168 234 G HA3 0.568 4.357 3.960 -0.285 0.000 0.168 234 G C -1.050 173.821 174.900 -0.048 0.000 1.145 234 G CA -0.789 44.354 45.100 0.070 0.000 0.855 234 G HN 0.701 nan 8.290 nan 0.000 0.629 235 N N -1.273 117.342 118.700 -0.142 0.000 2.471 235 N HA 0.475 5.045 4.740 -0.285 0.000 0.288 235 N C -0.305 175.200 175.510 -0.008 0.000 1.220 235 N CA -0.340 52.575 53.050 -0.225 0.000 0.893 235 N CB 1.586 39.799 38.487 -0.456 0.000 1.256 235 N HN 0.478 nan 8.380 nan 0.000 0.534 236 Y N 0.210 120.623 120.300 0.188 0.000 2.854 236 Y HA -0.355 4.029 4.550 -0.277 0.000 0.466 236 Y C 1.826 177.890 175.900 0.273 0.000 1.170 236 Y CA 0.948 59.154 58.100 0.177 0.000 2.593 236 Y CB -1.103 37.402 38.460 0.075 0.000 1.203 236 Y HN 0.510 nan 8.280 nan 0.000 0.629 237 E N 0.729 121.152 120.200 0.372 0.000 2.331 237 E HA -0.166 4.013 4.350 -0.285 0.000 0.199 237 E C 1.015 177.916 176.600 0.501 0.000 1.008 237 E CA 1.537 58.164 56.400 0.378 0.000 0.843 237 E CB -0.342 29.465 29.700 0.178 0.000 0.761 237 E HN 0.653 nan 8.360 nan 0.000 0.507 238 E N -0.384 120.010 120.200 0.324 0.000 2.394 238 E HA -0.013 4.166 4.350 -0.285 0.000 0.191 238 E C 0.822 177.474 176.600 0.087 0.000 1.044 238 E CA -0.365 56.142 56.400 0.177 0.000 0.939 238 E CB 0.007 29.823 29.700 0.193 0.000 1.089 238 E HN 0.211 nan 8.360 nan 0.000 0.456 239 Y N 1.628 121.916 120.300 -0.019 0.000 2.207 239 Y HA -0.197 4.187 4.550 -0.275 0.000 0.287 239 Y C 1.141 176.727 175.900 -0.524 0.000 1.156 239 Y CA 1.070 59.067 58.100 -0.172 0.000 1.182 239 Y CB -0.002 38.437 38.460 -0.034 0.000 0.979 239 Y HN 0.010 nan 8.280 nan 0.000 0.521 240 A N 0.383 122.763 122.820 -0.735 0.000 2.366 240 A HA 0.314 4.463 4.320 -0.285 0.000 0.249 240 A C 0.134 177.464 177.584 -0.422 0.000 1.084 240 A CA -0.550 50.833 52.037 -1.089 0.000 0.794 240 A CB -0.025 18.136 19.000 -1.399 0.000 1.034 240 A HN 0.323 nan 8.150 nan 0.000 0.491 241 M N 1.646 121.099 119.600 -0.246 0.000 2.269 241 M HA 0.055 4.364 4.480 -0.285 0.000 0.350 241 M C 0.224 176.541 176.300 0.028 0.000 1.429 241 M CA 0.101 55.369 55.300 -0.053 0.000 1.063 241 M CB 0.243 32.806 32.600 -0.061 0.000 1.841 241 M HN 0.913 nan 8.290 nan 0.000 0.455 242 D N 1.938 122.303 120.400 -0.058 0.000 3.105 242 D HA -0.003 4.466 4.640 -0.285 0.000 0.291 242 D C -0.375 175.821 176.300 -0.173 0.000 1.218 242 D CA 0.717 54.631 54.000 -0.145 0.000 1.029 242 D CB -0.079 40.556 40.800 -0.274 0.000 1.207 242 D HN 0.462 nan 8.370 nan 0.000 0.437 243 Y N -0.183 120.110 120.300 -0.012 0.000 2.335 243 Y HA 0.414 4.788 4.550 -0.293 0.000 0.339 243 Y C -0.454 175.447 175.900 0.003 0.000 0.987 243 Y CA -1.147 56.973 58.100 0.032 0.000 1.140 243 Y CB 0.892 39.303 38.460 -0.082 0.000 1.173 243 Y HN -0.085 nan 8.280 nan 0.000 0.486 244 W N 1.850 123.193 121.300 0.072 0.000 2.449 244 W HA 0.600 5.137 4.660 -0.206 0.000 0.331 244 W C 0.652 177.216 176.519 0.074 0.000 1.119 244 W CA -0.777 56.579 57.345 0.019 0.000 1.240 244 W CB 0.956 30.370 29.460 -0.075 0.000 1.251 244 W HN 0.651 nan 8.180 nan 0.000 0.576 245 G N 1.292 110.264 108.800 0.286 0.000 2.653 245 G HA2 0.115 3.905 3.960 -0.285 0.000 0.265 245 G HA3 0.115 3.905 3.960 -0.285 0.000 0.265 245 G C 0.734 175.833 174.900 0.331 0.000 1.237 245 G CA -0.389 44.846 45.100 0.225 0.000 0.946 245 G HN 0.558 nan 8.290 nan 0.000 0.522 246 Q N -0.309 119.618 119.800 0.210 0.000 2.378 246 Q HA 0.215 4.384 4.340 -0.285 0.000 0.205 246 Q C 0.852 176.960 176.000 0.181 0.000 0.954 246 Q CA 1.099 57.020 55.803 0.197 0.000 0.901 246 Q CB -0.320 28.483 28.738 0.108 0.000 0.981 246 Q HN 1.835 nan 8.270 nan 0.000 0.483 247 G N 0.196 109.033 108.800 0.062 0.000 2.712 247 G HA2 -0.129 3.660 3.960 -0.285 0.000 0.686 247 G HA3 -0.129 3.660 3.960 -0.285 0.000 0.686 247 G C -0.943 173.865 174.900 -0.152 0.000 1.181 247 G CA -0.264 44.626 45.100 -0.350 0.000 0.762 247 G HN 0.190 nan 8.290 nan 0.000 0.641 248 T N 1.203 115.679 114.554 -0.131 0.000 2.809 248 T HA 0.605 4.784 4.350 -0.285 0.000 0.284 248 T C 0.366 175.081 174.700 0.026 0.000 0.992 248 T CA 0.177 62.279 62.100 0.004 0.000 0.957 248 T CB 1.608 70.531 68.868 0.093 0.000 0.942 248 T HN 1.068 nan 8.240 nan 0.000 0.439 249 S N 2.815 118.526 115.700 0.018 0.000 2.474 249 S HA 0.453 4.752 4.470 -0.285 0.000 0.276 249 S C -0.205 174.448 174.600 0.089 0.000 1.227 249 S CA -0.530 57.691 58.200 0.035 0.000 1.050 249 S CB 0.027 63.236 63.200 0.014 0.000 0.939 249 S HN 0.492 nan 8.310 nan 0.000 0.490 250 V N 5.927 125.931 119.914 0.150 0.000 2.407 250 V HA 0.426 4.375 4.120 -0.285 0.000 0.291 250 V C -0.081 176.087 176.094 0.124 0.000 1.018 250 V CA -0.670 61.727 62.300 0.161 0.000 0.842 250 V CB 1.727 33.706 31.823 0.262 0.000 0.996 250 V HN 0.913 nan 8.190 nan 0.000 0.426 251 T N 4.421 119.021 114.554 0.076 0.000 2.797 251 T HA 0.620 4.799 4.350 -0.285 0.000 0.279 251 T C -0.376 174.353 174.700 0.048 0.000 0.991 251 T CA -0.474 61.660 62.100 0.057 0.000 0.979 251 T CB 1.759 70.650 68.868 0.039 0.000 0.943 251 T HN 0.321 nan 8.240 nan 0.000 0.444 252 V N 3.559 123.502 119.914 0.048 0.000 2.409 252 V HA 0.613 4.562 4.120 -0.285 0.000 0.291 252 V C 0.399 176.509 176.094 0.026 0.000 1.020 252 V CA -0.792 61.529 62.300 0.035 0.000 0.848 252 V CB 1.281 33.128 31.823 0.041 0.000 0.990 252 V HN 1.074 nan 8.190 nan 0.000 0.430 253 S N 0.000 115.711 115.700 0.018 0.000 2.498 253 S HA 0.000 4.299 4.470 -0.285 0.000 0.327 253 S CA 0.000 58.208 58.200 0.014 0.000 1.107 253 S CB 0.000 63.207 63.200 0.012 0.000 0.593 253 S HN 0.000 nan 8.310 nan 0.000 0.517