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 2wx5_1_L DATA FIRST_RESID 1 DATA SEQUENCE ALLSFERKYR VPGGTLVGGN LFDFWVGPFY VGFFGVATFF FAALGIILIA DATA SEQUENCE WSAVLQGTWN PQLISVYPPA LEYGLGGAPL AKGGLWQIIT ICATGAFVSW DATA SEQUENCE ALREVEICRK LGIGYHIPFA FAFAILAYLT LVLFRPVMMG AWGYAFPYGI DATA SEQUENCE WTHLDWVSNT GYTYGNFHYN PAHMIAISFF RTNALALALH GALVLSAANP DATA SEQUENCE EKGKEMRTPD HEDTFFRDLV GYSIGTLGIH RLGLLLSLSA VFFSALCMII DATA SEQUENCE TGTIWFDQWV DWWQWWVKLP WWANIPGGIN G VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.522 177.584 -0.103 0.000 1.274 1 A CA 0.000 52.005 52.037 -0.053 0.000 0.836 1 A CB 0.000 18.985 19.000 -0.024 0.000 0.831 2 L N 1.938 123.086 121.223 -0.125 0.000 2.346 2 L HA 0.545 4.886 4.340 0.001 0.000 0.276 2 L C -0.171 176.571 176.870 -0.214 0.000 1.006 2 L CA -0.848 53.884 54.840 -0.181 0.000 0.817 2 L CB 1.691 43.642 42.059 -0.181 0.000 1.272 2 L HN 0.235 nan 8.230 nan 0.000 0.421 3 L N 1.519 122.558 121.223 -0.306 0.000 2.499 3 L HA -0.078 4.263 4.340 0.001 0.000 0.281 3 L C 1.801 178.392 176.870 -0.466 0.000 1.234 3 L CA 0.316 54.876 54.840 -0.467 0.000 0.839 3 L CB 1.246 42.834 42.059 -0.786 0.000 1.104 3 L HN 0.969 nan 8.230 nan 0.000 0.500 4 S N 2.440 117.898 115.700 -0.404 0.000 2.392 4 S HA -0.261 4.210 4.470 0.001 0.000 0.232 4 S C 1.291 175.815 174.600 -0.126 0.000 1.041 4 S CA 1.903 59.985 58.200 -0.196 0.000 1.026 4 S CB -0.547 62.617 63.200 -0.060 0.000 0.845 4 S HN 0.649 nan 8.310 nan 0.000 0.465 5 F N 0.928 120.887 119.950 0.015 0.000 2.765 5 F HA 0.538 5.066 4.527 0.001 0.000 0.302 5 F C 1.900 177.756 175.800 0.093 0.000 1.111 5 F CA -0.401 57.626 58.000 0.045 0.000 1.359 5 F CB -0.582 38.469 39.000 0.086 0.000 1.097 5 F HN 0.242 nan 8.300 nan 0.000 0.577 6 E N 1.700 121.883 120.200 -0.027 0.000 2.150 6 E HA -0.235 4.115 4.350 0.001 0.000 0.193 6 E C 2.344 178.997 176.600 0.089 0.000 0.985 6 E CA 0.979 57.431 56.400 0.088 0.000 0.814 6 E CB -0.022 29.576 29.700 -0.169 0.000 0.752 6 E HN 0.489 nan 8.360 nan 0.000 0.466 7 R N 1.413 121.897 120.500 -0.027 0.000 2.096 7 R HA -0.158 4.182 4.340 0.001 0.000 0.235 7 R C 2.129 178.377 176.300 -0.086 0.000 1.127 7 R CA 2.050 58.102 56.100 -0.080 0.000 0.968 7 R CB -0.208 30.041 30.300 -0.085 0.000 0.861 7 R HN 0.087 nan 8.270 nan 0.000 0.440 8 K N -1.026 119.287 120.400 -0.146 0.000 2.360 8 K HA -0.185 4.136 4.320 0.001 0.000 0.201 8 K C 0.914 177.333 176.600 -0.303 0.000 1.046 8 K CA 1.582 57.709 56.287 -0.266 0.000 0.940 8 K CB -0.294 31.961 32.500 -0.408 0.000 0.748 8 K HN 0.314 nan 8.250 nan 0.000 0.465 9 Y N 1.051 121.348 120.300 -0.005 0.000 2.510 9 Y HA 0.177 4.728 4.550 0.001 0.000 0.273 9 Y C 0.774 176.681 175.900 0.012 0.000 1.119 9 Y CA -0.188 57.919 58.100 0.011 0.000 1.286 9 Y CB 0.336 38.811 38.460 0.026 0.000 1.061 9 Y HN -0.140 nan 8.280 nan 0.000 0.542 10 R N 1.897 122.432 120.500 0.057 0.000 4.138 10 R HA 0.190 4.530 4.340 0.001 0.000 0.206 10 R C -0.347 176.045 176.300 0.153 0.000 1.667 10 R CA -0.173 55.909 56.100 -0.031 0.000 1.481 10 R CB -0.436 29.595 30.300 -0.449 0.000 1.388 10 R HN 0.079 nan 8.270 nan 0.000 0.776 11 V N -1.281 118.768 119.914 0.226 0.000 3.109 11 V HA 0.630 4.751 4.120 0.001 0.000 0.317 11 V C -2.350 173.897 176.094 0.255 0.000 1.074 11 V CA -2.715 59.701 62.300 0.193 0.000 1.033 11 V CB 1.334 33.231 31.823 0.124 0.000 1.111 11 V HN 0.180 nan 8.190 nan 0.000 0.458 12 P HA 0.623 nan 4.420 nan 0.000 0.274 12 P C 0.133 177.512 177.300 0.132 0.000 1.231 12 P CA 1.115 64.320 63.100 0.174 0.000 0.790 12 P CB 0.768 32.548 31.700 0.133 0.000 0.951 13 G N -0.220 108.650 108.800 0.117 0.000 2.459 13 G HA2 0.402 4.363 3.960 0.001 0.000 0.685 13 G HA3 0.402 4.363 3.960 0.001 0.000 0.685 13 G C 0.227 175.173 174.900 0.076 0.000 1.303 13 G CA 0.310 45.465 45.100 0.092 0.000 0.907 13 G HN 0.984 nan 8.290 nan 0.000 0.632 14 G N -1.725 107.120 108.800 0.076 0.000 2.194 14 G HA2 0.157 4.118 3.960 0.001 0.000 0.236 14 G HA3 0.157 4.118 3.960 0.001 0.000 0.236 14 G C 1.186 176.142 174.900 0.093 0.000 0.987 14 G CA 1.339 46.483 45.100 0.072 0.000 0.635 14 G HN 2.804 nan 8.290 nan 0.000 0.520 15 T N -0.593 114.031 114.554 0.117 0.000 2.932 15 T HA 0.575 4.926 4.350 0.001 0.000 0.312 15 T C 1.616 176.404 174.700 0.147 0.000 1.071 15 T CA 0.312 62.510 62.100 0.163 0.000 1.128 15 T CB 1.456 70.433 68.868 0.180 0.000 0.984 15 T HN 0.296 nan 8.240 nan 0.000 0.549 16 L N 1.727 123.069 121.223 0.199 0.000 2.298 16 L HA 0.321 4.662 4.340 0.001 0.000 0.209 16 L C 0.196 177.140 176.870 0.124 0.000 1.084 16 L CA 0.090 55.039 54.840 0.181 0.000 0.816 16 L CB 0.387 42.612 42.059 0.277 0.000 0.967 16 L HN 0.486 nan 8.230 nan 0.000 0.460 17 V N -0.908 119.060 119.914 0.090 0.000 2.733 17 V HA 0.622 4.743 4.120 0.001 0.000 0.306 17 V C 0.426 176.480 176.094 -0.066 0.000 1.084 17 V CA -0.009 62.217 62.300 -0.124 0.000 0.905 17 V CB 1.524 33.031 31.823 -0.527 0.000 1.010 17 V HN 0.300 nan 8.190 nan 0.000 0.424 18 G N 2.880 111.654 108.800 -0.043 0.000 2.192 18 G HA2 0.139 4.100 3.960 0.001 0.000 0.193 18 G HA3 0.139 4.100 3.960 0.001 0.000 0.193 18 G C 1.048 175.992 174.900 0.074 0.000 0.999 18 G CA 0.524 45.668 45.100 0.074 0.000 0.659 18 G HN 2.190 nan 8.290 nan 0.000 0.503 19 G N 1.653 110.487 108.800 0.056 0.000 2.685 19 G HA2 -0.308 3.653 3.960 0.001 0.000 0.329 19 G HA3 -0.308 3.653 3.960 0.001 0.000 0.329 19 G C 1.035 175.984 174.900 0.082 0.000 1.271 19 G CA 1.650 46.785 45.100 0.058 0.000 1.003 19 G HN 1.987 nan 8.290 nan 0.000 0.549 20 N N 1.285 120.019 118.700 0.056 0.000 2.322 20 N HA 0.256 4.997 4.740 0.001 0.000 0.194 20 N C 1.992 177.529 175.510 0.045 0.000 1.126 20 N CA 1.064 54.155 53.050 0.069 0.000 0.845 20 N CB 0.248 38.768 38.487 0.055 0.000 0.976 20 N HN 0.502 nan 8.380 nan 0.000 0.475 21 L N -0.489 120.718 121.223 -0.026 0.000 2.046 21 L HA 0.085 4.425 4.340 0.001 0.000 0.208 21 L C 0.629 177.274 176.870 -0.374 0.000 1.077 21 L CA 1.544 56.212 54.840 -0.286 0.000 0.747 21 L CB -0.194 41.569 42.059 -0.494 0.000 0.896 21 L HN 0.060 nan 8.230 nan 0.000 0.432 22 F N -2.325 117.678 119.950 0.089 0.000 2.735 22 F HA 0.245 4.772 4.527 0.001 0.000 0.304 22 F C 0.386 175.922 175.800 -0.440 0.000 1.119 22 F CA -0.915 57.017 58.000 -0.114 0.000 1.280 22 F CB -0.093 38.744 39.000 -0.271 0.000 0.994 22 F HN -0.166 nan 8.300 nan 0.000 0.520 23 D N 2.606 123.063 120.400 0.095 0.000 2.545 23 D HA 0.215 4.856 4.640 0.001 0.000 0.227 23 D C -0.470 175.929 176.300 0.165 0.000 1.150 23 D CA 0.430 54.481 54.000 0.085 0.000 1.046 23 D CB -0.420 40.485 40.800 0.176 0.000 1.098 23 D HN 0.223 nan 8.370 nan 0.000 0.502 24 F N -0.599 119.202 119.950 -0.249 0.000 2.926 24 F HA 0.572 5.100 4.527 0.001 0.000 0.321 24 F C -1.579 173.995 175.800 -0.377 0.000 1.168 24 F CA -1.509 56.406 58.000 -0.142 0.000 0.890 24 F CB 0.954 39.986 39.000 0.054 0.000 1.357 24 F HN -0.134 nan 8.300 nan 0.000 0.468 25 W N 0.712 122.236 121.300 0.372 0.000 2.799 25 W HA 0.723 5.384 4.660 0.001 0.000 0.349 25 W C -1.433 175.257 176.519 0.285 0.000 1.100 25 W CA -1.227 56.263 57.345 0.242 0.000 1.174 25 W CB 2.219 31.814 29.460 0.225 0.000 1.427 25 W HN 0.351 nan 8.180 nan 0.000 0.547 26 V N 2.611 122.788 119.914 0.439 0.000 2.340 26 V HA 0.472 4.593 4.120 0.001 0.000 0.277 26 V C 0.687 176.988 176.094 0.345 0.000 1.017 26 V CA 0.520 63.022 62.300 0.338 0.000 0.820 26 V CB 0.525 32.481 31.823 0.223 0.000 1.028 26 V HN 0.957 nan 8.190 nan 0.000 0.436 27 G N 7.656 116.611 108.800 0.259 0.000 2.531 27 G HA2 -0.214 3.747 3.960 0.001 0.000 0.274 27 G HA3 -0.214 3.747 3.960 0.001 0.000 0.274 27 G C -1.565 173.433 174.900 0.164 0.000 1.159 27 G CA 0.334 45.541 45.100 0.179 0.000 0.969 27 G HN 0.531 nan 8.290 nan 0.000 0.554 28 P HA 0.253 nan 4.420 nan 0.000 0.231 28 P C 0.457 177.796 177.300 0.065 0.000 1.168 28 P CA 0.582 63.625 63.100 -0.095 0.000 0.779 28 P CB 0.052 31.517 31.700 -0.392 0.000 0.844 29 F N -0.589 119.523 119.950 0.269 0.000 2.424 29 F HA 0.233 4.760 4.527 0.001 0.000 0.356 29 F C 0.934 176.876 175.800 0.237 0.000 1.110 29 F CA -0.937 57.191 58.000 0.212 0.000 1.161 29 F CB -0.143 38.912 39.000 0.091 0.000 1.115 29 F HN -0.107 nan 8.300 nan 0.000 0.507 30 Y N 3.476 123.881 120.300 0.174 0.000 2.480 30 Y HA 0.284 4.834 4.550 0.001 0.000 0.338 30 Y C 0.351 176.078 175.900 -0.289 0.000 1.220 30 Y CA -0.255 57.621 58.100 -0.373 0.000 1.430 30 Y CB 0.668 38.918 38.460 -0.351 0.000 1.311 30 Y HN 0.453 nan 8.280 nan 0.000 0.575 31 V N 3.658 122.733 119.914 -1.397 0.000 3.263 31 V HA 0.532 4.653 4.120 0.001 0.000 0.208 31 V C 0.869 176.277 176.094 -1.145 0.000 1.184 31 V CA 0.464 62.123 62.300 -1.069 0.000 1.341 31 V CB -0.894 30.287 31.823 -1.070 0.000 1.238 31 V HN 1.253 nan 8.190 nan 0.000 0.504 32 G N -0.763 107.338 108.800 -1.164 0.000 2.781 32 G HA2 -0.247 3.714 3.960 0.001 0.000 0.683 32 G HA3 -0.247 3.714 3.960 0.001 0.000 0.683 32 G C -0.038 174.627 174.900 -0.391 0.000 1.390 32 G CA 0.199 44.996 45.100 -0.505 0.000 0.850 32 G HN 0.576 nan 8.290 nan 0.000 0.557 33 F N 0.410 120.099 119.950 -0.434 0.000 2.091 33 F HA 0.005 4.532 4.527 0.001 0.000 0.299 33 F C 2.355 177.717 175.800 -0.730 0.000 1.103 33 F CA 2.809 60.297 58.000 -0.854 0.000 1.228 33 F CB -0.299 38.225 39.000 -0.794 0.000 0.984 33 F HN 0.335 nan 8.300 nan 0.000 0.477 34 F N 0.209 120.018 119.950 -0.236 0.000 2.661 34 F HA 0.142 4.670 4.527 0.001 0.000 0.298 34 F C 2.520 178.192 175.800 -0.214 0.000 1.137 34 F CA 0.793 58.669 58.000 -0.206 0.000 1.454 34 F CB -1.224 37.781 39.000 0.008 0.000 1.103 34 F HN 0.049 nan 8.300 nan 0.000 0.577 35 G N -0.052 108.646 108.800 -0.171 0.000 2.394 35 G HA2 -0.131 3.830 3.960 0.001 0.000 0.215 35 G HA3 -0.131 3.830 3.960 0.001 0.000 0.215 35 G C 1.784 176.578 174.900 -0.177 0.000 1.165 35 G CA 0.946 45.932 45.100 -0.190 0.000 0.784 35 G HN 0.213 nan 8.290 nan 0.000 0.535 36 V N 1.737 121.428 119.914 -0.371 0.000 2.261 36 V HA -0.133 3.988 4.120 0.001 0.000 0.246 36 V C 3.347 179.290 176.094 -0.251 0.000 1.047 36 V CA 2.023 64.112 62.300 -0.353 0.000 1.015 36 V CB -1.029 30.404 31.823 -0.649 0.000 0.642 36 V HN 0.457 nan 8.190 nan 0.000 0.446 37 A N 0.754 123.297 122.820 -0.462 0.000 1.873 37 A HA -0.321 3.999 4.320 0.001 0.000 0.218 37 A C 2.536 180.246 177.584 0.210 0.000 1.193 37 A CA 3.127 55.048 52.037 -0.193 0.000 0.629 37 A CB -1.262 17.619 19.000 -0.198 0.000 0.826 37 A HN 0.640 nan 8.150 nan 0.000 0.447 38 T N -3.437 111.256 114.554 0.231 0.000 2.915 38 T HA -0.127 4.223 4.350 0.001 0.000 0.269 38 T C 1.638 176.484 174.700 0.244 0.000 1.071 38 T CA 1.537 63.827 62.100 0.317 0.000 1.132 38 T CB -0.437 68.662 68.868 0.386 0.000 0.878 38 T HN 0.312 nan 8.240 nan 0.000 0.479 39 F N 1.221 121.193 119.950 0.037 0.000 2.084 39 F HA 0.075 4.602 4.527 0.001 0.000 0.296 39 F C 1.804 177.600 175.800 -0.007 0.000 1.111 39 F CA 1.024 59.023 58.000 -0.001 0.000 1.224 39 F CB -0.788 38.189 39.000 -0.039 0.000 0.991 39 F HN 0.243 nan 8.300 nan 0.000 0.471 40 F N 0.306 120.186 119.950 -0.116 0.000 2.046 40 F HA -0.261 4.267 4.527 0.001 0.000 0.297 40 F C 1.990 177.602 175.800 -0.313 0.000 1.123 40 F CA 1.887 59.714 58.000 -0.290 0.000 1.199 40 F CB -1.323 37.461 39.000 -0.361 0.000 0.972 40 F HN -0.023 nan 8.300 nan 0.000 0.474 41 F N 0.963 120.563 119.950 -0.584 0.000 2.126 41 F HA -0.147 4.381 4.527 0.001 0.000 0.299 41 F C 2.667 178.161 175.800 -0.511 0.000 1.096 41 F CA 1.562 59.171 58.000 -0.652 0.000 1.255 41 F CB -1.535 37.242 39.000 -0.373 0.000 0.997 41 F HN 0.159 nan 8.300 nan 0.000 0.479 42 A N -0.142 122.565 122.820 -0.189 0.000 1.873 42 A HA 0.002 4.323 4.320 0.001 0.000 0.215 42 A C 2.408 179.781 177.584 -0.352 0.000 1.186 42 A CA 1.674 53.563 52.037 -0.247 0.000 0.616 42 A CB -1.309 17.590 19.000 -0.169 0.000 0.823 42 A HN 0.295 nan 8.150 nan 0.000 0.442 43 A N -0.581 121.932 122.820 -0.512 0.000 1.898 43 A HA 0.029 4.350 4.320 0.001 0.000 0.216 43 A C 2.111 179.477 177.584 -0.363 0.000 1.181 43 A CA 1.641 53.376 52.037 -0.504 0.000 0.620 43 A CB -0.640 17.912 19.000 -0.746 0.000 0.819 43 A HN 0.607 nan 8.150 nan 0.000 0.442 44 L N 0.309 121.282 121.223 -0.418 0.000 1.956 44 L HA -0.103 4.238 4.340 0.001 0.000 0.216 44 L C 2.490 179.191 176.870 -0.281 0.000 1.073 44 L CA 2.637 57.257 54.840 -0.367 0.000 0.762 44 L CB -1.309 40.422 42.059 -0.547 0.000 0.889 44 L HN 0.325 nan 8.230 nan 0.000 0.433 45 G N -0.412 108.211 108.800 -0.296 0.000 2.545 45 G HA2 -0.324 3.636 3.960 0.001 0.000 0.222 45 G HA3 -0.324 3.636 3.960 0.001 0.000 0.222 45 G C 1.613 176.390 174.900 -0.206 0.000 1.126 45 G CA 1.580 46.529 45.100 -0.251 0.000 0.754 45 G HN 0.537 nan 8.290 nan 0.000 0.583 46 I N 0.246 120.690 120.570 -0.210 0.000 2.163 46 I HA -0.089 4.082 4.170 0.001 0.000 0.240 46 I C 2.651 178.697 176.117 -0.118 0.000 1.081 46 I CA 0.547 61.748 61.300 -0.166 0.000 1.353 46 I CB -0.294 37.608 38.000 -0.164 0.000 1.054 46 I HN 0.140 nan 8.210 nan 0.000 0.407 47 I N 0.682 121.185 120.570 -0.112 0.000 2.053 47 I HA -0.386 3.785 4.170 0.001 0.000 0.236 47 I C 2.501 178.612 176.117 -0.011 0.000 1.038 47 I CA 1.802 63.065 61.300 -0.061 0.000 1.304 47 I CB -0.509 37.426 38.000 -0.109 0.000 1.023 47 I HN 0.190 nan 8.210 nan 0.000 0.395 48 L N -0.020 121.170 121.223 -0.055 0.000 2.211 48 L HA -0.294 4.047 4.340 0.001 0.000 0.216 48 L C 2.413 179.325 176.870 0.070 0.000 1.092 48 L CA 1.590 56.438 54.840 0.013 0.000 0.767 48 L CB -0.463 41.561 42.059 -0.059 0.000 0.894 48 L HN 0.383 nan 8.230 nan 0.000 0.437 49 I N -1.068 119.497 120.570 -0.008 0.000 2.429 49 I HA -0.140 4.030 4.170 0.001 0.000 0.247 49 I C 2.628 178.716 176.117 -0.049 0.000 1.099 49 I CA 0.849 62.131 61.300 -0.031 0.000 1.422 49 I CB -0.151 37.795 38.000 -0.089 0.000 1.112 49 I HN 0.122 nan 8.210 nan 0.000 0.430 50 A N 0.327 123.107 122.820 -0.067 0.000 2.019 50 A HA -0.261 4.059 4.320 0.001 0.000 0.219 50 A C 2.234 179.871 177.584 0.088 0.000 1.164 50 A CA 1.088 53.048 52.037 -0.128 0.000 0.644 50 A CB -1.066 17.874 19.000 -0.101 0.000 0.805 50 A HN 0.718 nan 8.150 nan 0.000 0.449 51 W N 0.372 121.647 121.300 -0.042 0.000 2.354 51 W HA -0.165 4.496 4.660 0.001 0.000 0.315 51 W C 2.378 178.895 176.519 -0.003 0.000 1.206 51 W CA 1.554 58.901 57.345 0.003 0.000 1.290 51 W CB -0.236 29.219 29.460 -0.008 0.000 1.152 51 W HN 0.381 nan 8.180 nan 0.000 0.489 52 S N 0.320 116.048 115.700 0.046 0.000 2.419 52 S HA -0.178 4.293 4.470 0.001 0.000 0.235 52 S C 1.820 176.361 174.600 -0.099 0.000 1.019 52 S CA 1.404 59.569 58.200 -0.058 0.000 0.982 52 S CB -0.419 62.788 63.200 0.011 0.000 0.789 52 S HN 0.349 nan 8.310 nan 0.000 0.490 53 A N 0.105 122.854 122.820 -0.118 0.000 2.014 53 A HA 0.041 4.362 4.320 0.001 0.000 0.218 53 A C 2.203 179.743 177.584 -0.073 0.000 1.163 53 A CA 1.183 53.127 52.037 -0.154 0.000 0.652 53 A CB -0.462 18.299 19.000 -0.398 0.000 0.808 53 A HN 0.406 nan 8.150 nan 0.000 0.449 54 V N -0.109 119.748 119.914 -0.093 0.000 2.302 54 V HA -0.130 3.991 4.120 0.001 0.000 0.243 54 V C 2.183 178.166 176.094 -0.185 0.000 1.036 54 V CA 1.473 63.715 62.300 -0.096 0.000 1.020 54 V CB -0.628 31.081 31.823 -0.190 0.000 0.657 54 V HN 0.555 nan 8.190 nan 0.000 0.453 55 L N 0.869 121.902 121.223 -0.317 0.000 2.700 55 L HA -0.120 4.220 4.340 0.001 0.000 0.240 55 L C 1.969 178.765 176.870 -0.123 0.000 1.162 55 L CA 1.093 55.781 54.840 -0.253 0.000 0.874 55 L CB -0.423 41.447 42.059 -0.316 0.000 1.001 55 L HN 0.622 nan 8.230 nan 0.000 0.447 56 Q N -1.702 118.051 119.800 -0.079 0.000 2.113 56 Q HA 0.215 4.556 4.340 0.001 0.000 0.225 56 Q C 0.884 176.882 176.000 -0.004 0.000 0.786 56 Q CA 0.438 56.225 55.803 -0.027 0.000 0.989 56 Q CB 0.917 29.657 28.738 0.004 0.000 1.174 56 Q HN 0.077 nan 8.270 nan 0.000 0.470 57 G N 0.919 109.717 108.800 -0.003 0.000 2.225 57 G HA2 -0.258 3.703 3.960 0.001 0.000 0.264 57 G HA3 -0.258 3.703 3.960 0.001 0.000 0.264 57 G C -0.212 174.727 174.900 0.065 0.000 1.060 57 G CA 0.728 45.846 45.100 0.030 0.000 0.833 57 G HN 0.492 nan 8.290 nan 0.000 0.498 58 T N -1.574 113.027 114.554 0.080 0.000 2.909 58 T HA 0.573 4.924 4.350 0.001 0.000 0.299 58 T C -1.257 173.540 174.700 0.162 0.000 1.073 58 T CA -0.605 61.564 62.100 0.114 0.000 0.999 58 T CB 1.067 69.981 68.868 0.077 0.000 1.098 58 T HN 0.495 nan 8.240 nan 0.000 0.477 59 W N 4.894 126.207 121.300 0.022 0.000 1.986 59 W HA 0.534 5.195 4.660 0.001 0.000 0.287 59 W C 0.132 176.672 176.519 0.036 0.000 0.866 59 W CA -0.616 56.746 57.345 0.027 0.000 2.056 59 W CB 0.331 29.805 29.460 0.024 0.000 2.290 59 W HN 0.532 nan 8.180 nan 0.000 0.396 60 N N 2.345 121.103 118.700 0.096 0.000 2.542 60 N HA 0.103 4.844 4.740 0.001 0.000 0.288 60 N C -1.958 173.583 175.510 0.052 0.000 1.115 60 N CA -1.202 51.907 53.050 0.097 0.000 0.924 60 N CB 2.609 41.163 38.487 0.111 0.000 1.526 60 N HN -0.161 nan 8.380 nan 0.000 0.515 61 P HA -0.195 nan 4.420 nan 0.000 0.215 61 P C 0.764 178.123 177.300 0.098 0.000 1.157 61 P CA 1.410 64.534 63.100 0.041 0.000 0.874 61 P CB 0.374 32.105 31.700 0.051 0.000 0.790 62 Q N -0.943 118.953 119.800 0.159 0.000 2.500 62 Q HA 0.029 4.369 4.340 0.001 0.000 0.213 62 Q C 2.075 178.222 176.000 0.245 0.000 0.974 62 Q CA 0.866 56.836 55.803 0.278 0.000 0.918 62 Q CB -0.099 28.795 28.738 0.261 0.000 0.980 62 Q HN 0.436 nan 8.270 nan 0.000 0.505 63 L N -0.830 120.484 121.223 0.151 0.000 2.730 63 L HA 0.236 4.577 4.340 0.001 0.000 0.236 63 L C 0.755 177.688 176.870 0.104 0.000 1.061 63 L CA -0.258 54.660 54.840 0.130 0.000 0.898 63 L CB 0.327 42.444 42.059 0.097 0.000 1.270 63 L HN 0.015 nan 8.230 nan 0.000 0.500 64 I N 1.143 121.747 120.570 0.057 0.000 2.906 64 I HA -0.120 4.050 4.170 0.001 0.000 0.302 64 I C 0.519 176.658 176.117 0.037 0.000 1.220 64 I CA 0.945 62.253 61.300 0.013 0.000 1.441 64 I CB 0.232 38.194 38.000 -0.063 0.000 1.336 64 I HN 0.115 nan 8.210 nan 0.000 0.565 65 S N 5.127 120.847 115.700 0.034 0.000 2.550 65 S HA 0.694 5.165 4.470 0.001 0.000 0.270 65 S C -1.170 173.407 174.600 -0.037 0.000 1.145 65 S CA -0.635 57.554 58.200 -0.018 0.000 0.852 65 S CB 1.732 64.923 63.200 -0.015 0.000 1.119 65 S HN 0.273 nan 8.310 nan 0.000 0.465 66 V N 4.426 124.252 119.914 -0.147 0.000 2.488 66 V HA 0.457 4.578 4.120 0.001 0.000 0.293 66 V C -1.570 174.389 176.094 -0.225 0.000 1.027 66 V CA -0.557 61.720 62.300 -0.038 0.000 0.862 66 V CB 0.998 32.881 31.823 0.100 0.000 1.008 66 V HN 0.875 nan 8.190 nan 0.000 0.428 67 Y N 5.952 126.165 120.300 -0.144 0.000 2.334 67 Y HA 0.513 5.064 4.550 0.001 0.000 0.328 67 Y C -1.783 173.709 175.900 -0.681 0.000 1.130 67 Y CA -2.535 55.343 58.100 -0.371 0.000 1.163 67 Y CB 1.183 39.508 38.460 -0.227 0.000 1.207 67 Y HN 0.410 nan 8.280 nan 0.000 0.471 68 P HA -0.046 nan 4.420 nan 0.000 0.269 68 P C -2.551 174.463 177.300 -0.476 0.000 1.211 68 P CA -0.950 61.373 63.100 -1.294 0.000 0.781 68 P CB -0.317 30.618 31.700 -1.275 0.000 0.877 69 P HA -0.031 nan 4.420 nan 0.000 0.265 69 P C -0.048 177.214 177.300 -0.063 0.000 1.187 69 P CA 0.389 63.349 63.100 -0.233 0.000 0.766 69 P CB 0.151 31.760 31.700 -0.152 0.000 0.820 70 A N 3.162 126.033 122.820 0.085 0.000 2.492 70 A HA 0.000 4.321 4.320 0.001 0.000 0.236 70 A C 1.724 179.353 177.584 0.075 0.000 1.078 70 A CA -0.151 51.940 52.037 0.091 0.000 0.773 70 A CB -0.637 18.448 19.000 0.142 0.000 1.023 70 A HN 0.591 nan 8.150 nan 0.000 0.504 71 L N 0.299 121.474 121.223 -0.079 0.000 2.197 71 L HA -0.244 4.096 4.340 0.001 0.000 0.215 71 L C 2.287 179.100 176.870 -0.094 0.000 1.095 71 L CA 1.763 56.497 54.840 -0.177 0.000 0.764 71 L CB -0.507 41.395 42.059 -0.261 0.000 0.897 71 L HN 0.775 nan 8.230 nan 0.000 0.436 72 E N -0.824 119.338 120.200 -0.063 0.000 2.106 72 E HA -0.212 4.138 4.350 0.001 0.000 0.192 72 E C 2.013 178.531 176.600 -0.136 0.000 0.984 72 E CA 1.376 57.694 56.400 -0.137 0.000 0.806 72 E CB -0.585 28.974 29.700 -0.235 0.000 0.750 72 E HN 0.558 nan 8.360 nan 0.000 0.458 73 Y N 1.181 121.455 120.300 -0.043 0.000 2.639 73 Y HA 0.033 4.584 4.550 0.001 0.000 0.297 73 Y C 1.835 177.724 175.900 -0.019 0.000 1.151 73 Y CA 0.728 58.824 58.100 -0.006 0.000 1.335 73 Y CB -0.382 38.101 38.460 0.039 0.000 0.994 73 Y HN 0.182 nan 8.280 nan 0.000 0.548 74 G N 0.497 109.327 108.800 0.050 0.000 2.528 74 G HA2 -0.327 3.634 3.960 0.001 0.000 0.262 74 G HA3 -0.327 3.634 3.960 0.001 0.000 0.262 74 G C -0.036 174.756 174.900 -0.180 0.000 1.200 74 G CA 0.053 45.122 45.100 -0.051 0.000 0.951 74 G HN 0.184 nan 8.290 nan 0.000 0.566 75 L N 2.408 123.481 121.223 -0.251 0.000 3.036 75 L HA 0.571 4.911 4.340 0.001 0.000 0.237 75 L C 1.264 178.067 176.870 -0.111 0.000 1.319 75 L CA 0.363 54.884 54.840 -0.533 0.000 1.112 75 L CB -0.393 41.372 42.059 -0.490 0.000 1.480 75 L HN 0.869 nan 8.230 nan 0.000 0.506 76 G N -1.458 107.412 108.800 0.116 0.000 2.818 76 G HA2 0.580 4.540 3.960 0.001 0.000 0.286 76 G HA3 0.580 4.540 3.960 0.001 0.000 0.286 76 G C -0.134 174.968 174.900 0.336 0.000 1.364 76 G CA -0.344 44.893 45.100 0.229 0.000 0.938 76 G HN 0.142 nan 8.290 nan 0.000 0.490 77 G N -1.406 107.542 108.800 0.246 0.000 2.647 77 G HA2 0.615 4.576 3.960 0.001 0.000 0.271 77 G HA3 0.615 4.576 3.960 0.001 0.000 0.271 77 G C -0.026 174.955 174.900 0.135 0.000 1.300 77 G CA 0.757 45.966 45.100 0.182 0.000 0.997 77 G HN 1.749 nan 8.290 nan 0.000 0.533 78 A N -0.368 122.463 122.820 0.018 0.000 2.565 78 A HA 0.668 4.988 4.320 0.001 0.000 0.298 78 A C -2.962 174.557 177.584 -0.107 0.000 1.062 78 A CA -0.987 50.951 52.037 -0.166 0.000 0.723 78 A CB 1.167 19.853 19.000 -0.523 0.000 1.282 78 A HN 0.492 nan 8.150 nan 0.000 0.400 79 P HA 0.113 nan 4.420 nan 0.000 0.261 79 P C 1.002 178.284 177.300 -0.031 0.000 1.173 79 P CA -0.096 63.000 63.100 -0.007 0.000 0.760 79 P CB 0.394 32.117 31.700 0.038 0.000 0.783 80 L N 4.153 125.388 121.223 0.019 0.000 2.010 80 L HA -0.292 4.049 4.340 0.001 0.000 0.219 80 L C 2.312 179.194 176.870 0.020 0.000 1.077 80 L CA 2.803 57.669 54.840 0.043 0.000 0.773 80 L CB -1.770 40.359 42.059 0.116 0.000 0.892 80 L HN 0.475 nan 8.230 nan 0.000 0.436 81 A N -1.916 120.909 122.820 0.009 0.000 2.168 81 A HA -0.100 4.221 4.320 0.001 0.000 0.215 81 A C 1.640 179.208 177.584 -0.028 0.000 1.152 81 A CA 0.973 53.000 52.037 -0.017 0.000 0.716 81 A CB -0.319 18.663 19.000 -0.030 0.000 0.794 81 A HN 0.384 nan 8.150 nan 0.000 0.465 82 K N -1.077 119.290 120.400 -0.055 0.000 3.167 82 K HA 0.384 4.704 4.320 0.001 0.000 0.208 82 K C 0.502 176.964 176.600 -0.231 0.000 1.159 82 K CA 0.333 56.561 56.287 -0.099 0.000 1.018 82 K CB 0.237 32.712 32.500 -0.042 0.000 0.927 82 K HN 0.460 nan 8.250 nan 0.000 0.476 83 G N -0.501 108.213 108.800 -0.144 0.000 2.192 83 G HA2 -0.210 3.751 3.960 0.001 0.000 0.193 83 G HA3 -0.210 3.751 3.960 0.001 0.000 0.193 83 G C 0.753 175.606 174.900 -0.078 0.000 0.999 83 G CA -0.098 44.910 45.100 -0.153 0.000 0.659 83 G HN 0.499 nan 8.290 nan 0.000 0.503 84 G N 0.496 109.257 108.800 -0.064 0.000 2.411 84 G HA2 0.186 4.147 3.960 0.001 0.000 0.213 84 G HA3 0.186 4.147 3.960 0.001 0.000 0.213 84 G C 1.802 176.706 174.900 0.006 0.000 1.166 84 G CA 1.011 46.092 45.100 -0.031 0.000 0.802 84 G HN 0.463 nan 8.290 nan 0.000 0.533 85 L N -0.846 120.401 121.223 0.040 0.000 2.013 85 L HA -0.147 4.193 4.340 0.001 0.000 0.212 85 L C 2.612 179.502 176.870 0.034 0.000 1.073 85 L CA 1.849 56.721 54.840 0.054 0.000 0.753 85 L CB -0.458 41.656 42.059 0.091 0.000 0.890 85 L HN 0.497 nan 8.230 nan 0.000 0.432 86 W N 0.926 122.131 121.300 -0.158 0.000 2.363 86 W HA -0.223 4.437 4.660 0.001 0.000 0.296 86 W C 2.667 179.020 176.519 -0.277 0.000 1.212 86 W CA 1.454 58.656 57.345 -0.238 0.000 1.260 86 W CB -0.067 29.185 29.460 -0.346 0.000 1.131 86 W HN 0.143 nan 8.180 nan 0.000 0.530 87 Q N -0.026 119.776 119.800 0.004 0.000 2.050 87 Q HA -0.207 4.134 4.340 0.001 0.000 0.202 87 Q C 2.159 177.934 176.000 -0.376 0.000 0.980 87 Q CA 2.327 57.959 55.803 -0.284 0.000 0.840 87 Q CB -0.459 28.135 28.738 -0.240 0.000 0.898 87 Q HN 0.406 nan 8.270 nan 0.000 0.424 88 I N 0.233 120.666 120.570 -0.228 0.000 2.252 88 I HA -0.246 3.925 4.170 0.001 0.000 0.245 88 I C 2.127 178.093 176.117 -0.253 0.000 1.102 88 I CA 0.916 62.097 61.300 -0.199 0.000 1.385 88 I CB -0.309 37.620 38.000 -0.118 0.000 1.064 88 I HN 0.191 nan 8.210 nan 0.000 0.414 89 I N 0.704 121.115 120.570 -0.265 0.000 2.163 89 I HA -0.296 3.875 4.170 0.001 0.000 0.243 89 I C 2.593 178.464 176.117 -0.409 0.000 1.085 89 I CA 1.678 62.803 61.300 -0.291 0.000 1.347 89 I CB -0.661 37.220 38.000 -0.198 0.000 1.044 89 I HN 0.240 nan 8.210 nan 0.000 0.408 90 T N 1.076 115.289 114.554 -0.567 0.000 2.720 90 T HA -0.157 4.194 4.350 0.001 0.000 0.268 90 T C 1.916 176.342 174.700 -0.457 0.000 1.037 90 T CA 1.383 63.124 62.100 -0.599 0.000 1.144 90 T CB -0.279 67.984 68.868 -1.009 0.000 0.864 90 T HN 0.252 nan 8.240 nan 0.000 0.444 91 I N 0.456 120.783 120.570 -0.404 0.000 2.286 91 I HA -0.202 3.969 4.170 0.001 0.000 0.248 91 I C 2.605 178.522 176.117 -0.334 0.000 1.115 91 I CA 0.812 61.929 61.300 -0.304 0.000 1.392 91 I CB -0.285 37.592 38.000 -0.205 0.000 1.065 91 I HN 0.348 nan 8.210 nan 0.000 0.418 92 C N 0.337 119.441 119.300 -0.327 0.000 2.453 92 C HA -0.131 4.330 4.460 0.001 0.000 0.277 92 C C 3.164 177.813 174.990 -0.568 0.000 1.262 92 C CA 0.895 59.718 59.018 -0.324 0.000 1.718 92 C CB -1.191 26.382 27.740 -0.278 0.000 2.031 92 C HN 0.609 nan 8.230 nan 0.000 0.480 93 A N 0.615 123.035 122.820 -0.666 0.000 1.859 93 A HA -0.243 4.078 4.320 0.001 0.000 0.217 93 A C 2.178 178.949 177.584 -1.356 0.000 1.198 93 A CA 2.879 54.257 52.037 -1.098 0.000 0.629 93 A CB -1.447 16.970 19.000 -0.971 0.000 0.830 93 A HN 0.582 nan 8.150 nan 0.000 0.446 94 T N -0.127 113.965 114.554 -0.769 0.000 2.653 94 T HA -0.163 4.187 4.350 0.001 0.000 0.268 94 T C 1.934 176.302 174.700 -0.555 0.000 1.035 94 T CA 1.862 63.668 62.100 -0.490 0.000 1.154 94 T CB -0.928 67.769 68.868 -0.284 0.000 0.862 94 T HN 0.653 nan 8.240 nan 0.000 0.441 95 G N 1.139 109.445 108.800 -0.823 0.000 2.433 95 G HA2 -0.057 3.904 3.960 0.001 0.000 0.216 95 G HA3 -0.057 3.904 3.960 0.001 0.000 0.216 95 G C 1.881 176.204 174.900 -0.961 0.000 1.186 95 G CA 1.009 45.264 45.100 -1.409 0.000 0.779 95 G HN 0.618 nan 8.290 nan 0.000 0.543 96 A N 0.443 122.844 122.820 -0.699 0.000 1.908 96 A HA 0.063 4.384 4.320 0.001 0.000 0.218 96 A C 2.203 179.843 177.584 0.094 0.000 1.181 96 A CA 1.718 53.630 52.037 -0.209 0.000 0.627 96 A CB -0.527 18.311 19.000 -0.270 0.000 0.818 96 A HN 0.261 nan 8.150 nan 0.000 0.445 97 F N -0.299 119.577 119.950 -0.124 0.000 2.084 97 F HA -0.071 4.457 4.527 0.001 0.000 0.296 97 F C 2.600 178.478 175.800 0.130 0.000 1.111 97 F CA 0.663 58.671 58.000 0.013 0.000 1.224 97 F CB -1.359 37.519 39.000 -0.205 0.000 0.991 97 F HN 0.020 nan 8.300 nan 0.000 0.471 98 V N -0.576 119.433 119.914 0.159 0.000 2.343 98 V HA -0.271 3.850 4.120 0.001 0.000 0.247 98 V C 2.438 178.597 176.094 0.109 0.000 1.051 98 V CA 2.050 64.396 62.300 0.077 0.000 1.036 98 V CB -0.941 30.869 31.823 -0.021 0.000 0.654 98 V HN 0.296 nan 8.190 nan 0.000 0.451 99 S N -1.411 114.382 115.700 0.155 0.000 2.368 99 S HA -0.232 4.239 4.470 0.001 0.000 0.225 99 S C 1.611 176.378 174.600 0.277 0.000 1.030 99 S CA 1.524 59.887 58.200 0.271 0.000 0.999 99 S CB -0.402 63.023 63.200 0.376 0.000 0.844 99 S HN 0.800 nan 8.310 nan 0.000 0.459 100 W N 2.195 123.597 121.300 0.169 0.000 2.374 100 W HA -0.099 4.561 4.660 0.001 0.000 0.288 100 W C 2.266 178.871 176.519 0.144 0.000 1.218 100 W CA 1.237 58.678 57.345 0.161 0.000 1.245 100 W CB -0.393 29.182 29.460 0.192 0.000 1.126 100 W HN 0.346 nan 8.180 nan 0.000 0.545 101 A N 0.450 123.535 122.820 0.441 0.000 1.897 101 A HA -0.105 4.216 4.320 0.001 0.000 0.215 101 A C 2.134 179.722 177.584 0.007 0.000 1.181 101 A CA 1.254 53.487 52.037 0.327 0.000 0.620 101 A CB -1.004 18.203 19.000 0.345 0.000 0.821 101 A HN 0.286 nan 8.150 nan 0.000 0.443 102 L N -0.854 120.256 121.223 -0.189 0.000 2.240 102 L HA -0.077 4.264 4.340 0.001 0.000 0.211 102 L C 2.682 179.313 176.870 -0.399 0.000 1.106 102 L CA 1.300 55.842 54.840 -0.497 0.000 0.793 102 L CB -0.377 40.994 42.059 -1.147 0.000 0.927 102 L HN 0.524 nan 8.230 nan 0.000 0.446 103 R N 0.798 121.171 120.500 -0.212 0.000 2.073 103 R HA -0.193 4.148 4.340 0.001 0.000 0.234 103 R C 1.993 178.246 176.300 -0.078 0.000 1.134 103 R CA 1.606 57.689 56.100 -0.029 0.000 0.952 103 R CB -0.194 30.073 30.300 -0.056 0.000 0.850 103 R HN 0.309 nan 8.270 nan 0.000 0.433 104 E N -0.027 120.078 120.200 -0.159 0.000 2.130 104 E HA -0.186 4.164 4.350 0.001 0.000 0.196 104 E C 1.922 178.514 176.600 -0.014 0.000 0.998 104 E CA 1.680 58.017 56.400 -0.106 0.000 0.806 104 E CB 0.032 29.689 29.700 -0.073 0.000 0.738 104 E HN 0.225 nan 8.360 nan 0.000 0.459 105 V N 1.106 121.001 119.914 -0.031 0.000 2.490 105 V HA -0.230 3.890 4.120 0.001 0.000 0.250 105 V C 1.981 178.089 176.094 0.023 0.000 1.061 105 V CA 1.671 63.950 62.300 -0.035 0.000 1.064 105 V CB -0.324 31.378 31.823 -0.201 0.000 0.670 105 V HN 0.246 nan 8.190 nan 0.000 0.461 106 E N -0.414 119.794 120.200 0.013 0.000 2.158 106 E HA -0.053 4.298 4.350 0.001 0.000 0.191 106 E C 2.200 178.768 176.600 -0.053 0.000 0.982 106 E CA 0.833 57.261 56.400 0.047 0.000 0.823 106 E CB -0.015 29.790 29.700 0.174 0.000 0.766 106 E HN 0.556 nan 8.360 nan 0.000 0.468 107 I N 0.610 121.127 120.570 -0.088 0.000 2.252 107 I HA -0.298 3.873 4.170 0.001 0.000 0.245 107 I C 2.427 178.514 176.117 -0.050 0.000 1.102 107 I CA 0.465 61.667 61.300 -0.162 0.000 1.385 107 I CB -0.230 37.705 38.000 -0.108 0.000 1.064 107 I HN 0.227 nan 8.210 nan 0.000 0.414 108 C N 0.732 120.056 119.300 0.040 0.000 2.385 108 C HA -0.217 4.243 4.460 0.001 0.000 0.275 108 C C 2.935 177.984 174.990 0.098 0.000 1.207 108 C CA 1.183 60.266 59.018 0.108 0.000 1.760 108 C CB -1.269 26.648 27.740 0.294 0.000 2.051 108 C HN 0.432 nan 8.230 nan 0.000 0.467 109 R N 0.410 120.996 120.500 0.143 0.000 2.092 109 R HA -0.118 4.223 4.340 0.001 0.000 0.231 109 R C 2.323 178.657 176.300 0.056 0.000 1.119 109 R CA 1.204 57.379 56.100 0.125 0.000 0.970 109 R CB -0.269 30.115 30.300 0.140 0.000 0.864 109 R HN 0.545 nan 8.270 nan 0.000 0.440 110 K N 0.562 120.970 120.400 0.014 0.000 2.155 110 K HA -0.043 4.278 4.320 0.001 0.000 0.203 110 K C 1.528 178.159 176.600 0.051 0.000 1.052 110 K CA 0.925 57.222 56.287 0.017 0.000 0.948 110 K CB 0.173 32.637 32.500 -0.060 0.000 0.728 110 K HN 0.162 nan 8.250 nan 0.000 0.448 111 L N -0.421 120.815 121.223 0.021 0.000 2.607 111 L HA 0.137 4.477 4.340 0.001 0.000 0.228 111 L C 0.852 177.728 176.870 0.010 0.000 1.123 111 L CA 0.412 55.258 54.840 0.011 0.000 0.890 111 L CB 0.440 42.469 42.059 -0.048 0.000 1.103 111 L HN 0.496 nan 8.230 nan 0.000 0.468 112 G N 1.313 110.120 108.800 0.011 0.000 2.166 112 G HA2 -0.312 3.649 3.960 0.001 0.000 0.260 112 G HA3 -0.312 3.649 3.960 0.001 0.000 0.260 112 G C 0.489 175.355 174.900 -0.057 0.000 0.986 112 G CA 0.813 45.906 45.100 -0.012 0.000 0.683 112 G HN 0.485 nan 8.290 nan 0.000 0.527 113 I N -1.649 118.880 120.570 -0.070 0.000 3.210 113 I HA 0.835 5.006 4.170 0.001 0.000 0.316 113 I C 0.997 177.015 176.117 -0.165 0.000 1.067 113 I CA -0.629 60.616 61.300 -0.092 0.000 1.047 113 I CB 0.897 38.857 38.000 -0.065 0.000 1.352 113 I HN 0.133 nan 8.210 nan 0.000 0.565 114 G N 0.436 109.175 108.800 -0.101 0.000 2.539 114 G HA2 0.245 4.205 3.960 0.001 0.000 0.258 114 G HA3 0.245 4.205 3.960 0.001 0.000 0.258 114 G C -0.611 174.303 174.900 0.024 0.000 1.202 114 G CA -0.402 44.655 45.100 -0.072 0.000 0.851 114 G HN 0.658 nan 8.290 nan 0.000 0.556 115 Y N 0.230 120.577 120.300 0.078 0.000 2.471 115 Y HA 0.114 4.664 4.550 0.001 0.000 0.321 115 Y C 2.050 177.988 175.900 0.063 0.000 1.195 115 Y CA -0.334 57.791 58.100 0.042 0.000 1.272 115 Y CB -0.687 37.766 38.460 -0.011 0.000 1.097 115 Y HN 0.628 nan 8.280 nan 0.000 0.507 116 H N -0.851 118.300 119.070 0.135 0.000 2.387 116 H HA -0.145 4.411 4.556 0.001 0.000 0.299 116 H C 2.087 177.543 175.328 0.213 0.000 1.090 116 H CA 1.905 58.033 56.048 0.133 0.000 1.332 116 H CB -0.261 29.525 29.762 0.040 0.000 1.386 116 H HN 0.332 nan 8.280 nan 0.000 0.516 117 I N 0.739 121.485 120.570 0.293 0.000 2.058 117 I HA -0.193 3.977 4.170 0.001 0.000 0.235 117 I C -0.423 175.859 176.117 0.275 0.000 1.053 117 I CA 1.174 62.611 61.300 0.229 0.000 1.313 117 I CB -1.150 36.942 38.000 0.153 0.000 1.039 117 I HN 0.256 nan 8.210 nan 0.000 0.396 118 P HA -0.230 nan 4.420 nan 0.000 0.219 118 P C 1.750 179.239 177.300 0.316 0.000 1.146 118 P CA 1.652 64.936 63.100 0.307 0.000 0.808 118 P CB -0.258 31.564 31.700 0.203 0.000 0.779 119 F N 1.515 121.565 119.950 0.167 0.000 2.102 119 F HA -0.098 4.430 4.527 0.001 0.000 0.298 119 F C 2.370 178.312 175.800 0.237 0.000 1.105 119 F CA 1.733 59.831 58.000 0.165 0.000 1.239 119 F CB -0.788 38.267 39.000 0.091 0.000 0.991 119 F HN -0.084 nan 8.300 nan 0.000 0.474 120 A N -0.011 122.961 122.820 0.255 0.000 1.898 120 A HA -0.196 4.124 4.320 0.001 0.000 0.216 120 A C 2.118 179.825 177.584 0.205 0.000 1.181 120 A CA 1.424 53.522 52.037 0.101 0.000 0.620 120 A CB -1.581 17.486 19.000 0.112 0.000 0.819 120 A HN 0.505 nan 8.150 nan 0.000 0.442 121 F N 1.430 121.430 119.950 0.084 0.000 2.120 121 F HA -0.157 4.371 4.527 0.001 0.000 0.300 121 F C 2.425 178.260 175.800 0.058 0.000 1.095 121 F CA 0.870 58.910 58.000 0.066 0.000 1.249 121 F CB -0.749 38.310 39.000 0.098 0.000 0.995 121 F HN 0.243 nan 8.300 nan 0.000 0.480 122 A N -0.725 122.050 122.820 -0.074 0.000 2.125 122 A HA -0.148 4.172 4.320 0.001 0.000 0.219 122 A C 2.017 179.500 177.584 -0.168 0.000 1.156 122 A CA 1.269 53.172 52.037 -0.223 0.000 0.671 122 A CB -1.361 17.535 19.000 -0.173 0.000 0.794 122 A HN 0.384 nan 8.150 nan 0.000 0.459 123 F N -0.020 119.783 119.950 -0.244 0.000 2.128 123 F HA -0.007 4.521 4.527 0.001 0.000 0.295 123 F C 2.751 178.486 175.800 -0.110 0.000 1.100 123 F CA 0.813 58.719 58.000 -0.155 0.000 1.260 123 F CB -0.778 38.149 39.000 -0.122 0.000 1.009 123 F HN 0.246 nan 8.300 nan 0.000 0.476 124 A N 0.132 122.994 122.820 0.070 0.000 1.933 124 A HA -0.157 4.164 4.320 0.001 0.000 0.218 124 A C 2.305 179.821 177.584 -0.114 0.000 1.175 124 A CA 1.556 53.597 52.037 0.007 0.000 0.628 124 A CB -1.087 17.940 19.000 0.044 0.000 0.814 124 A HN 0.395 nan 8.150 nan 0.000 0.444 125 I N -0.522 119.856 120.570 -0.320 0.000 2.315 125 I HA -0.221 3.950 4.170 0.001 0.000 0.248 125 I C 2.241 178.337 176.117 -0.035 0.000 1.117 125 I CA 1.038 62.173 61.300 -0.275 0.000 1.404 125 I CB -0.198 37.532 38.000 -0.449 0.000 1.071 125 I HN 0.307 nan 8.210 nan 0.000 0.419 126 L N 0.182 121.365 121.223 -0.066 0.000 2.217 126 L HA -0.139 4.202 4.340 0.001 0.000 0.211 126 L C 2.761 179.671 176.870 0.066 0.000 1.107 126 L CA 0.820 55.666 54.840 0.009 0.000 0.783 126 L CB -0.563 41.449 42.059 -0.078 0.000 0.919 126 L HN 0.228 nan 8.230 nan 0.000 0.442 127 A N -0.111 122.752 122.820 0.072 0.000 1.845 127 A HA -0.305 4.015 4.320 0.001 0.000 0.215 127 A C 2.167 179.841 177.584 0.150 0.000 1.195 127 A CA 1.658 53.764 52.037 0.115 0.000 0.616 127 A CB -1.023 18.057 19.000 0.134 0.000 0.832 127 A HN 0.447 nan 8.150 nan 0.000 0.443 128 Y N 0.646 120.968 120.300 0.035 0.000 2.069 128 Y HA -0.249 4.302 4.550 0.001 0.000 0.278 128 Y C 1.983 177.904 175.900 0.035 0.000 1.175 128 Y CA 2.147 60.300 58.100 0.087 0.000 1.134 128 Y CB -0.361 38.147 38.460 0.079 0.000 0.965 128 Y HN 0.211 nan 8.280 nan 0.000 0.498 129 L N -0.781 120.393 121.223 -0.081 0.000 2.131 129 L HA -0.227 4.114 4.340 0.001 0.000 0.210 129 L C 2.311 178.844 176.870 -0.561 0.000 1.092 129 L CA 1.723 56.288 54.840 -0.459 0.000 0.759 129 L CB -0.888 40.858 42.059 -0.522 0.000 0.903 129 L HN 0.285 nan 8.230 nan 0.000 0.435 130 T N 0.364 114.830 114.554 -0.146 0.000 2.759 130 T HA -0.171 4.179 4.350 0.001 0.000 0.269 130 T C 1.927 176.679 174.700 0.086 0.000 1.042 130 T CA 1.258 63.418 62.100 0.100 0.000 1.140 130 T CB -0.120 68.863 68.868 0.193 0.000 0.864 130 T HN 0.237 nan 8.240 nan 0.000 0.455 131 L N 0.870 122.127 121.223 0.057 0.000 2.162 131 L HA 0.057 4.398 4.340 0.001 0.000 0.205 131 L C 2.531 179.469 176.870 0.113 0.000 1.086 131 L CA 0.694 55.642 54.840 0.180 0.000 0.778 131 L CB -0.337 41.903 42.059 0.302 0.000 0.928 131 L HN 0.239 nan 8.230 nan 0.000 0.446 132 V N -4.373 115.462 119.914 -0.132 0.000 3.644 132 V HA 0.119 4.239 4.120 0.001 0.000 0.267 132 V C 1.441 177.557 176.094 0.036 0.000 1.277 132 V CA 0.397 62.629 62.300 -0.114 0.000 1.096 132 V CB 0.714 32.246 31.823 -0.484 0.000 0.828 132 V HN 0.302 nan 8.190 nan 0.000 0.446 133 L N -2.300 118.873 121.223 -0.083 0.000 2.658 133 L HA 0.512 4.853 4.340 0.001 0.000 0.201 133 L C 1.887 178.816 176.870 0.099 0.000 1.050 133 L CA 0.927 55.769 54.840 0.004 0.000 0.893 133 L CB 0.204 42.086 42.059 -0.295 0.000 1.503 133 L HN 0.087 nan 8.230 nan 0.000 0.485 134 F N 0.184 120.208 119.950 0.123 0.000 2.335 134 F HA 0.176 4.703 4.527 0.001 0.000 0.296 134 F C 2.635 178.495 175.800 0.100 0.000 1.091 134 F CA 0.898 58.955 58.000 0.095 0.000 1.399 134 F CB -0.654 38.379 39.000 0.055 0.000 1.067 134 F HN 0.010 nan 8.300 nan 0.000 0.520 135 R N 0.380 121.053 120.500 0.289 0.000 2.052 135 R HA -0.047 4.294 4.340 0.001 0.000 0.226 135 R C -0.509 175.914 176.300 0.205 0.000 1.145 135 R CA 1.099 57.338 56.100 0.232 0.000 0.952 135 R CB -1.372 29.076 30.300 0.246 0.000 0.847 135 R HN 0.064 nan 8.270 nan 0.000 0.431 136 P HA -0.221 nan 4.420 nan 0.000 0.217 136 P C 1.470 178.823 177.300 0.088 0.000 1.162 136 P CA 1.417 64.662 63.100 0.243 0.000 0.901 136 P CB -0.054 31.864 31.700 0.362 0.000 0.793 137 V N -1.116 118.837 119.914 0.065 0.000 2.287 137 V HA -0.283 3.838 4.120 0.001 0.000 0.248 137 V C 2.417 178.521 176.094 0.016 0.000 1.053 137 V CA 1.988 64.275 62.300 -0.021 0.000 1.027 137 V CB -1.088 30.777 31.823 0.071 0.000 0.646 137 V HN 0.132 nan 8.190 nan 0.000 0.447 138 M N -1.607 118.035 119.600 0.071 0.000 2.346 138 M HA -0.172 4.309 4.480 0.001 0.000 0.263 138 M C 1.843 178.159 176.300 0.026 0.000 1.064 138 M CA 1.706 57.036 55.300 0.051 0.000 1.083 138 M CB -0.241 32.403 32.600 0.074 0.000 1.399 138 M HN 0.318 nan 8.290 nan 0.000 0.435 139 M N -1.244 118.374 119.600 0.031 0.000 2.371 139 M HA 0.163 4.644 4.480 0.001 0.000 0.246 139 M C 1.152 177.521 176.300 0.114 0.000 1.103 139 M CA 0.278 55.575 55.300 -0.003 0.000 1.010 139 M CB 0.577 33.092 32.600 -0.143 0.000 1.457 139 M HN 0.508 nan 8.290 nan 0.000 0.486 140 G N 1.367 110.197 108.800 0.050 0.000 2.184 140 G HA2 -0.223 3.738 3.960 0.001 0.000 0.264 140 G HA3 -0.223 3.738 3.960 0.001 0.000 0.264 140 G C 0.060 174.923 174.900 -0.062 0.000 0.975 140 G CA 0.246 45.346 45.100 -0.002 0.000 0.642 140 G HN 0.719 nan 8.290 nan 0.000 0.536 141 A N -1.718 121.104 122.820 0.004 0.000 2.540 141 A HA 0.589 4.910 4.320 0.001 0.000 0.297 141 A C 0.435 177.992 177.584 -0.044 0.000 1.056 141 A CA 0.278 52.233 52.037 -0.137 0.000 0.700 141 A CB 0.044 18.955 19.000 -0.148 0.000 1.280 141 A HN 0.602 nan 8.150 nan 0.000 0.398 142 W N 1.900 123.216 121.300 0.026 0.000 2.305 142 W HA -0.179 4.482 4.660 0.001 0.000 0.308 142 W C 2.177 178.561 176.519 -0.225 0.000 1.226 142 W CA 1.221 58.525 57.345 -0.068 0.000 1.253 142 W CB -0.022 29.384 29.460 -0.090 0.000 1.146 142 W HN 0.927 nan 8.180 nan 0.000 0.507 143 G N -0.428 108.353 108.800 -0.032 0.000 2.499 143 G HA2 -0.323 3.638 3.960 0.001 0.000 0.221 143 G HA3 -0.323 3.638 3.960 0.001 0.000 0.221 143 G C 0.925 175.787 174.900 -0.062 0.000 1.109 143 G CA 1.000 46.007 45.100 -0.154 0.000 0.749 143 G HN 0.283 nan 8.290 nan 0.000 0.568 144 Y N 1.202 121.575 120.300 0.121 0.000 2.497 144 Y HA 0.341 4.892 4.550 0.001 0.000 0.292 144 Y C 2.235 178.383 175.900 0.413 0.000 1.137 144 Y CA -0.501 57.743 58.100 0.241 0.000 1.285 144 Y CB -0.485 38.094 38.460 0.199 0.000 0.991 144 Y HN 0.279 nan 8.280 nan 0.000 0.556 145 A N 0.601 123.622 122.820 0.334 0.000 2.327 145 A HA 0.361 4.682 4.320 0.001 0.000 0.255 145 A C 0.005 177.483 177.584 -0.178 0.000 1.099 145 A CA -0.532 51.590 52.037 0.141 0.000 0.801 145 A CB -0.422 18.602 19.000 0.041 0.000 1.062 145 A HN 0.295 nan 8.150 nan 0.000 0.496 146 F N 0.126 119.654 119.950 -0.705 0.000 2.370 146 F HA 0.763 5.291 4.527 0.001 0.000 0.319 146 F C -2.483 173.024 175.800 -0.487 0.000 1.129 146 F CA -2.758 54.529 58.000 -1.188 0.000 1.109 146 F CB 0.568 38.610 39.000 -1.597 0.000 1.262 146 F HN 0.286 nan 8.300 nan 0.000 0.534 147 P HA 0.223 nan 4.420 nan 0.000 0.292 147 P C -1.852 175.441 177.300 -0.013 0.000 1.300 147 P CA -0.500 62.375 63.100 -0.374 0.000 0.900 147 P CB 1.358 32.680 31.700 -0.629 0.000 1.139 148 Y N 0.818 121.098 120.300 -0.034 0.000 2.691 148 Y HA 0.611 5.162 4.550 0.001 0.000 0.338 148 Y C 1.295 177.151 175.900 -0.072 0.000 1.148 148 Y CA -0.515 57.567 58.100 -0.029 0.000 1.430 148 Y CB -0.090 38.328 38.460 -0.070 0.000 1.303 148 Y HN 0.488 nan 8.280 nan 0.000 0.499 149 G N 0.813 109.682 108.800 0.114 0.000 2.673 149 G HA2 0.407 4.367 3.960 0.001 0.000 0.292 149 G HA3 0.407 4.367 3.960 0.001 0.000 0.292 149 G C 0.184 175.180 174.900 0.160 0.000 1.450 149 G CA -0.838 44.311 45.100 0.083 0.000 0.837 149 G HN 0.417 nan 8.290 nan 0.000 0.505 150 I N -0.876 119.755 120.570 0.102 0.000 2.127 150 I HA -0.160 4.010 4.170 0.001 0.000 0.241 150 I C 2.017 178.144 176.117 0.017 0.000 1.075 150 I CA 1.744 63.062 61.300 0.029 0.000 1.334 150 I CB -0.010 37.920 38.000 -0.118 0.000 1.040 150 I HN 0.621 nan 8.210 nan 0.000 0.405 151 W N -0.104 121.309 121.300 0.188 0.000 2.762 151 W HA -0.017 4.643 4.660 0.001 0.000 0.265 151 W C 2.795 179.390 176.519 0.127 0.000 1.263 151 W CA 0.974 58.395 57.345 0.126 0.000 1.411 151 W CB -0.505 29.009 29.460 0.090 0.000 1.065 151 W HN 0.122 nan 8.180 nan 0.000 0.609 152 T N -2.378 112.398 114.554 0.370 0.000 2.951 152 T HA -0.242 4.109 4.350 0.001 0.000 0.268 152 T C 1.731 176.605 174.700 0.290 0.000 1.073 152 T CA 1.562 63.839 62.100 0.294 0.000 1.134 152 T CB -0.770 68.232 68.868 0.222 0.000 0.884 152 T HN 0.353 nan 8.240 nan 0.000 0.479 153 H N 1.944 121.117 119.070 0.171 0.000 2.457 153 H HA 0.098 4.655 4.556 0.001 0.000 0.294 153 H C 1.979 177.448 175.328 0.235 0.000 1.064 153 H CA 0.885 57.052 56.048 0.198 0.000 1.330 153 H CB -0.667 29.197 29.762 0.169 0.000 1.395 153 H HN 0.368 nan 8.280 nan 0.000 0.541 154 L N 0.783 121.843 121.223 -0.271 0.000 2.023 154 L HA -0.142 4.198 4.340 0.001 0.000 0.205 154 L C 2.314 179.250 176.870 0.110 0.000 1.073 154 L CA 1.341 56.100 54.840 -0.135 0.000 0.745 154 L CB -0.561 41.435 42.059 -0.104 0.000 0.900 154 L HN 0.139 nan 8.230 nan 0.000 0.435 155 D N -0.170 120.342 120.400 0.186 0.000 2.192 155 D HA -0.305 4.335 4.640 0.001 0.000 0.189 155 D C 1.686 178.126 176.300 0.234 0.000 1.007 155 D CA 1.821 55.945 54.000 0.208 0.000 0.859 155 D CB -0.510 40.432 40.800 0.237 0.000 0.936 155 D HN 0.506 nan 8.370 nan 0.000 0.447 156 W N 1.180 122.546 121.300 0.109 0.000 2.374 156 W HA -0.185 4.476 4.660 0.001 0.000 0.288 156 W C 2.104 178.663 176.519 0.067 0.000 1.218 156 W CA 1.112 58.530 57.345 0.122 0.000 1.245 156 W CB -0.070 29.503 29.460 0.190 0.000 1.126 156 W HN -0.205 nan 8.180 nan 0.000 0.545 157 V N -0.091 120.013 119.914 0.316 0.000 2.270 157 V HA -0.311 3.810 4.120 0.001 0.000 0.245 157 V C 2.427 178.435 176.094 -0.142 0.000 1.043 157 V CA 2.199 64.534 62.300 0.059 0.000 1.014 157 V CB -1.313 30.581 31.823 0.120 0.000 0.645 157 V HN 0.157 nan 8.190 nan 0.000 0.447 158 S N 0.362 116.058 115.700 -0.007 0.000 2.353 158 S HA -0.216 4.255 4.470 0.001 0.000 0.222 158 S C 1.912 176.543 174.600 0.052 0.000 1.035 158 S CA 1.814 60.049 58.200 0.058 0.000 1.025 158 S CB -0.487 62.809 63.200 0.159 0.000 0.902 158 S HN 0.650 nan 8.310 nan 0.000 0.440 159 N N 1.001 119.693 118.700 -0.014 0.000 2.069 159 N HA -0.085 4.656 4.740 0.001 0.000 0.191 159 N C 1.841 177.241 175.510 -0.183 0.000 1.031 159 N CA 1.750 54.767 53.050 -0.054 0.000 0.852 159 N CB -1.260 37.200 38.487 -0.045 0.000 1.018 159 N HN 0.380 nan 8.380 nan 0.000 0.423 160 T N 0.315 114.603 114.554 -0.442 0.000 2.684 160 T HA -0.100 4.250 4.350 0.001 0.000 0.267 160 T C 1.980 176.488 174.700 -0.321 0.000 1.036 160 T CA 1.594 63.387 62.100 -0.512 0.000 1.148 160 T CB -0.778 67.438 68.868 -1.087 0.000 0.863 160 T HN 0.440 nan 8.240 nan 0.000 0.436 161 G N -0.344 108.161 108.800 -0.492 0.000 2.408 161 G HA2 -0.152 3.808 3.960 0.001 0.000 0.217 161 G HA3 -0.152 3.808 3.960 0.001 0.000 0.217 161 G C 1.206 176.047 174.900 -0.099 0.000 1.150 161 G CA 0.269 45.040 45.100 -0.548 0.000 0.776 161 G HN 0.472 nan 8.290 nan 0.000 0.542 162 Y N 1.499 121.772 120.300 -0.046 0.000 2.439 162 Y HA 0.002 4.552 4.550 0.001 0.000 0.292 162 Y C 3.071 178.948 175.900 -0.038 0.000 1.130 162 Y CA 1.137 59.242 58.100 0.008 0.000 1.254 162 Y CB -0.496 37.953 38.460 -0.019 0.000 1.000 162 Y HN 0.095 nan 8.280 nan 0.000 0.554 163 T N -0.714 113.814 114.554 -0.043 0.000 2.946 163 T HA -0.258 4.093 4.350 0.001 0.000 0.270 163 T C 0.315 174.660 174.700 -0.591 0.000 1.129 163 T CA 1.682 63.555 62.100 -0.379 0.000 1.103 163 T CB -0.504 67.943 68.868 -0.701 0.000 0.839 163 T HN 0.466 nan 8.240 nan 0.000 0.544 164 Y N -0.437 120.010 120.300 0.245 0.000 2.738 164 Y HA 0.458 5.009 4.550 0.001 0.000 0.249 164 Y C 1.426 177.542 175.900 0.361 0.000 1.157 164 Y CA -0.352 57.951 58.100 0.338 0.000 1.189 164 Y CB 0.524 39.331 38.460 0.579 0.000 1.262 164 Y HN 0.292 nan 8.280 nan 0.000 0.554 165 G N 1.546 110.562 108.800 0.359 0.000 2.499 165 G HA2 -0.329 3.631 3.960 0.001 0.000 0.232 165 G HA3 -0.329 3.631 3.960 0.001 0.000 0.232 165 G C -0.600 174.487 174.900 0.311 0.000 1.251 165 G CA -0.406 44.899 45.100 0.341 0.000 0.917 165 G HN 0.323 nan 8.290 nan 0.000 0.580 166 N N 0.943 119.818 118.700 0.291 0.000 2.405 166 N HA 0.329 5.070 4.740 0.001 0.000 0.260 166 N C 0.888 176.528 175.510 0.218 0.000 1.152 166 N CA -0.220 52.919 53.050 0.149 0.000 0.948 166 N CB 0.144 38.778 38.487 0.246 0.000 1.111 166 N HN 0.500 nan 8.380 nan 0.000 0.485 167 F N 3.606 123.439 119.950 -0.197 0.000 2.546 167 F HA -0.041 4.487 4.527 0.001 0.000 0.298 167 F C 1.630 177.222 175.800 -0.348 0.000 1.120 167 F CA 0.960 58.829 58.000 -0.219 0.000 1.456 167 F CB -0.269 38.503 39.000 -0.380 0.000 1.088 167 F HN 0.750 nan 8.300 nan 0.000 0.572 168 H N -2.516 116.454 119.070 -0.167 0.000 2.466 168 H HA -0.269 4.288 4.556 0.001 0.000 0.297 168 H C 1.300 176.431 175.328 -0.329 0.000 1.113 168 H CA 1.679 57.579 56.048 -0.247 0.000 1.273 168 H CB -0.178 29.412 29.762 -0.286 0.000 1.371 168 H HN 0.315 nan 8.280 nan 0.000 0.528 169 Y N 0.071 120.339 120.300 -0.054 0.000 2.511 169 Y HA -0.023 4.527 4.550 0.001 0.000 0.279 169 Y C 1.097 176.912 175.900 -0.142 0.000 1.157 169 Y CA -0.344 57.803 58.100 0.078 0.000 1.300 169 Y CB 0.130 38.753 38.460 0.273 0.000 1.052 169 Y HN 0.140 nan 8.280 nan 0.000 0.529 170 N N 2.864 121.074 118.700 -0.817 0.000 2.440 170 N HA -0.039 4.702 4.740 0.001 0.000 0.265 170 N C -1.883 173.074 175.510 -0.921 0.000 1.239 170 N CA -1.269 50.671 53.050 -1.850 0.000 0.909 170 N CB 1.072 38.092 38.487 -2.445 0.000 1.066 170 N HN 0.075 nan 8.380 nan 0.000 0.474 171 P HA 0.045 nan 4.420 nan 0.000 0.240 171 P C 0.393 177.482 177.300 -0.352 0.000 1.190 171 P CA 0.431 63.283 63.100 -0.414 0.000 0.781 171 P CB 0.239 31.544 31.700 -0.657 0.000 0.931 172 A N -0.831 121.722 122.820 -0.446 0.000 2.218 172 A HA -0.082 4.238 4.320 0.001 0.000 0.209 172 A C 2.068 179.599 177.584 -0.089 0.000 1.168 172 A CA 0.522 52.448 52.037 -0.185 0.000 0.804 172 A CB -1.397 17.538 19.000 -0.108 0.000 0.834 172 A HN 0.220 nan 8.150 nan 0.000 0.482 173 H N -1.290 117.592 119.070 -0.312 0.000 2.582 173 H HA 0.240 4.796 4.556 0.001 0.000 0.269 173 H C 1.695 176.945 175.328 -0.130 0.000 0.962 173 H CA 0.757 56.687 56.048 -0.197 0.000 1.230 173 H CB 0.070 29.595 29.762 -0.394 0.000 1.445 173 H HN 0.433 nan 8.280 nan 0.000 0.528 174 M N 0.176 119.728 119.600 -0.080 0.000 2.098 174 M HA -0.085 4.396 4.480 0.001 0.000 0.262 174 M C 2.300 178.503 176.300 -0.163 0.000 1.072 174 M CA 1.297 56.530 55.300 -0.113 0.000 1.133 174 M CB 0.001 32.549 32.600 -0.088 0.000 1.344 174 M HN 0.160 nan 8.290 nan 0.000 0.414 175 I N 0.033 120.479 120.570 -0.206 0.000 2.099 175 I HA -0.341 3.830 4.170 0.001 0.000 0.239 175 I C 2.640 178.675 176.117 -0.136 0.000 1.066 175 I CA 1.409 62.511 61.300 -0.330 0.000 1.324 175 I CB -0.781 36.850 38.000 -0.616 0.000 1.037 175 I HN 0.314 nan 8.210 nan 0.000 0.401 176 A N 1.230 124.080 122.820 0.049 0.000 1.906 176 A HA -0.311 4.009 4.320 0.001 0.000 0.222 176 A C 2.297 180.034 177.584 0.254 0.000 1.282 176 A CA 2.529 54.716 52.037 0.250 0.000 0.675 176 A CB -1.334 17.795 19.000 0.216 0.000 0.838 176 A HN 0.487 nan 8.150 nan 0.000 0.469 177 I N -0.648 119.959 120.570 0.062 0.000 2.361 177 I HA -0.215 3.956 4.170 0.001 0.000 0.251 177 I C 2.666 178.816 176.117 0.055 0.000 1.133 177 I CA 1.401 62.744 61.300 0.072 0.000 1.413 177 I CB -0.281 37.653 38.000 -0.110 0.000 1.073 177 I HN 0.304 nan 8.210 nan 0.000 0.424 178 S N 0.588 116.239 115.700 -0.082 0.000 2.356 178 S HA -0.130 4.341 4.470 0.001 0.000 0.223 178 S C 1.794 176.277 174.600 -0.195 0.000 1.032 178 S CA 1.379 59.455 58.200 -0.206 0.000 1.005 178 S CB -0.294 62.679 63.200 -0.379 0.000 0.867 178 S HN 0.249 nan 8.310 nan 0.000 0.449 179 F N 1.098 121.010 119.950 -0.062 0.000 2.069 179 F HA -0.045 4.482 4.527 0.001 0.000 0.298 179 F C 1.955 177.672 175.800 -0.138 0.000 1.113 179 F CA 0.886 58.822 58.000 -0.106 0.000 1.214 179 F CB -1.135 37.791 39.000 -0.123 0.000 0.978 179 F HN 0.133 nan 8.300 nan 0.000 0.474 180 F N 0.136 120.190 119.950 0.173 0.000 2.087 180 F HA -0.281 4.247 4.527 0.001 0.000 0.299 180 F C 2.551 178.382 175.800 0.052 0.000 1.100 180 F CA 1.784 59.837 58.000 0.089 0.000 1.226 180 F CB -0.889 38.139 39.000 0.046 0.000 0.983 180 F HN -0.197 nan 8.300 nan 0.000 0.479 181 R N -0.357 120.256 120.500 0.189 0.000 2.062 181 R HA -0.096 4.245 4.340 0.001 0.000 0.231 181 R C 2.282 178.623 176.300 0.069 0.000 1.136 181 R CA 1.907 58.067 56.100 0.100 0.000 0.948 181 R CB -1.125 29.198 30.300 0.038 0.000 0.845 181 R HN 0.138 nan 8.270 nan 0.000 0.430 182 T N 1.062 115.640 114.554 0.040 0.000 2.665 182 T HA -0.229 4.121 4.350 0.001 0.000 0.268 182 T C 1.589 176.327 174.700 0.064 0.000 1.035 182 T CA 1.679 63.800 62.100 0.034 0.000 1.151 182 T CB -0.464 68.405 68.868 0.001 0.000 0.862 182 T HN 0.364 nan 8.240 nan 0.000 0.438 183 N N 1.215 119.962 118.700 0.079 0.000 2.069 183 N HA -0.160 4.581 4.740 0.001 0.000 0.191 183 N C 2.114 177.663 175.510 0.065 0.000 1.031 183 N CA 1.782 54.868 53.050 0.060 0.000 0.852 183 N CB -0.303 38.205 38.487 0.035 0.000 1.018 183 N HN 0.412 nan 8.380 nan 0.000 0.423 184 A N 1.525 124.397 122.820 0.087 0.000 1.877 184 A HA -0.129 4.191 4.320 0.001 0.000 0.216 184 A C 2.272 179.897 177.584 0.069 0.000 1.186 184 A CA 1.268 53.354 52.037 0.082 0.000 0.620 184 A CB -0.962 18.092 19.000 0.091 0.000 0.822 184 A HN 0.393 nan 8.150 nan 0.000 0.443 185 L N -0.047 121.216 121.223 0.067 0.000 2.043 185 L HA -0.185 4.155 4.340 0.001 0.000 0.212 185 L C 2.588 179.506 176.870 0.081 0.000 1.075 185 L CA 2.523 57.406 54.840 0.071 0.000 0.752 185 L CB -0.892 41.206 42.059 0.065 0.000 0.891 185 L HN 0.359 nan 8.230 nan 0.000 0.432 186 A N -1.108 121.751 122.820 0.065 0.000 1.929 186 A HA -0.131 4.190 4.320 0.001 0.000 0.216 186 A C 2.215 179.824 177.584 0.041 0.000 1.176 186 A CA 1.581 53.647 52.037 0.047 0.000 0.628 186 A CB -0.873 18.138 19.000 0.018 0.000 0.816 186 A HN 0.481 nan 8.150 nan 0.000 0.444 187 L N -0.249 121.000 121.223 0.043 0.000 2.056 187 L HA -0.023 4.318 4.340 0.001 0.000 0.207 187 L C 2.659 179.573 176.870 0.074 0.000 1.078 187 L CA 2.040 56.910 54.840 0.051 0.000 0.749 187 L CB -0.741 41.347 42.059 0.048 0.000 0.901 187 L HN 0.337 nan 8.230 nan 0.000 0.433 188 A N -0.481 122.383 122.820 0.072 0.000 1.858 188 A HA -0.160 4.161 4.320 0.001 0.000 0.216 188 A C 2.243 179.878 177.584 0.085 0.000 1.190 188 A CA 1.923 54.003 52.037 0.071 0.000 0.617 188 A CB -0.909 18.133 19.000 0.069 0.000 0.827 188 A HN 0.463 nan 8.150 nan 0.000 0.443 189 L N -1.499 119.794 121.223 0.115 0.000 1.971 189 L HA -0.279 4.061 4.340 0.001 0.000 0.215 189 L C 2.663 179.582 176.870 0.083 0.000 1.072 189 L CA 2.154 57.088 54.840 0.157 0.000 0.758 189 L CB -0.955 41.250 42.059 0.244 0.000 0.889 189 L HN 0.663 nan 8.230 nan 0.000 0.433 190 H N -0.029 119.002 119.070 -0.064 0.000 2.252 190 H HA -0.199 4.358 4.556 0.001 0.000 0.292 190 H C 2.058 177.343 175.328 -0.073 0.000 1.082 190 H CA 2.117 58.092 56.048 -0.122 0.000 1.229 190 H CB -0.755 28.899 29.762 -0.179 0.000 1.353 190 H HN 0.279 nan 8.280 nan 0.000 0.488 191 G N -0.076 108.715 108.800 -0.014 0.000 2.649 191 G HA2 -0.407 3.554 3.960 0.001 0.000 0.220 191 G HA3 -0.407 3.554 3.960 0.001 0.000 0.220 191 G C 1.915 176.757 174.900 -0.097 0.000 1.189 191 G CA 2.017 47.080 45.100 -0.062 0.000 0.777 191 G HN 0.710 nan 8.290 nan 0.000 0.602 192 A N -0.256 122.534 122.820 -0.049 0.000 1.930 192 A HA 0.171 4.491 4.320 0.001 0.000 0.217 192 A C 2.391 179.911 177.584 -0.106 0.000 1.175 192 A CA 1.750 53.756 52.037 -0.052 0.000 0.627 192 A CB -0.357 18.642 19.000 -0.001 0.000 0.815 192 A HN 0.434 nan 8.150 nan 0.000 0.443 193 L N -0.189 120.967 121.223 -0.112 0.000 1.988 193 L HA -0.078 4.263 4.340 0.001 0.000 0.207 193 L C 2.447 179.206 176.870 -0.186 0.000 1.071 193 L CA 1.827 56.580 54.840 -0.145 0.000 0.744 193 L CB -0.607 41.397 42.059 -0.091 0.000 0.893 193 L HN 0.152 nan 8.230 nan 0.000 0.433 194 V N -0.231 119.530 119.914 -0.255 0.000 2.380 194 V HA -0.325 3.796 4.120 0.001 0.000 0.251 194 V C 2.503 178.504 176.094 -0.156 0.000 1.063 194 V CA 2.082 64.243 62.300 -0.230 0.000 1.055 194 V CB -0.573 31.050 31.823 -0.334 0.000 0.657 194 V HN 0.426 nan 8.190 nan 0.000 0.455 195 L N 0.363 121.500 121.223 -0.143 0.000 2.179 195 L HA -0.065 4.275 4.340 0.001 0.000 0.208 195 L C 2.615 179.418 176.870 -0.112 0.000 1.096 195 L CA 1.442 56.218 54.840 -0.106 0.000 0.779 195 L CB -0.546 41.463 42.059 -0.083 0.000 0.922 195 L HN 0.531 nan 8.230 nan 0.000 0.443 196 S N -0.131 115.484 115.700 -0.143 0.000 2.453 196 S HA -0.047 4.424 4.470 0.001 0.000 0.231 196 S C 1.953 176.458 174.600 -0.158 0.000 1.005 196 S CA 0.696 58.798 58.200 -0.164 0.000 0.949 196 S CB -0.095 62.956 63.200 -0.249 0.000 0.774 196 S HN 0.324 nan 8.310 nan 0.000 0.510 197 A N 1.300 124.033 122.820 -0.145 0.000 1.943 197 A HA 0.666 4.986 4.320 0.001 0.000 0.213 197 A C 2.337 179.852 177.584 -0.115 0.000 1.181 197 A CA 0.858 52.817 52.037 -0.131 0.000 0.653 197 A CB -0.966 17.973 19.000 -0.100 0.000 0.833 197 A HN 0.770 nan 8.150 nan 0.000 0.451 198 A N -0.389 122.372 122.820 -0.098 0.000 2.072 198 A HA 0.118 4.439 4.320 0.001 0.000 0.216 198 A C 0.543 178.084 177.584 -0.073 0.000 1.156 198 A CA 0.810 52.800 52.037 -0.078 0.000 0.701 198 A CB -0.244 18.716 19.000 -0.066 0.000 0.816 198 A HN 0.520 nan 8.150 nan 0.000 0.458 199 N N 0.438 119.091 118.700 -0.079 0.000 2.791 199 N HA 0.359 5.099 4.740 0.001 0.000 0.265 199 N C -3.040 172.426 175.510 -0.074 0.000 1.580 199 N CA -0.932 52.078 53.050 -0.067 0.000 0.809 199 N CB 1.289 39.742 38.487 -0.056 0.000 1.178 199 N HN 0.199 nan 8.380 nan 0.000 0.499 200 P HA 0.093 nan 4.420 nan 0.000 0.277 200 P C -0.026 177.237 177.300 -0.061 0.000 1.276 200 P CA -0.414 62.635 63.100 -0.084 0.000 0.788 200 P CB 0.706 32.348 31.700 -0.097 0.000 1.114 201 E N -0.345 119.824 120.200 -0.052 0.000 2.458 201 E HA -0.061 4.289 4.350 0.001 0.000 0.264 201 E C -0.008 176.574 176.600 -0.031 0.000 1.097 201 E CA 0.019 56.399 56.400 -0.034 0.000 0.973 201 E CB 0.135 29.820 29.700 -0.023 0.000 0.963 201 E HN 0.179 nan 8.360 nan 0.000 0.451 202 K N 0.478 120.864 120.400 -0.023 0.000 2.466 202 K HA -0.018 4.302 4.320 0.001 0.000 0.278 202 K C 0.781 177.370 176.600 -0.018 0.000 1.048 202 K CA 1.394 57.669 56.287 -0.020 0.000 1.088 202 K CB -0.225 32.266 32.500 -0.015 0.000 0.884 202 K HN 0.714 nan 8.250 nan 0.000 0.478 203 G N 3.017 111.805 108.800 -0.020 0.000 2.253 203 G HA2 -0.295 3.665 3.960 0.001 0.000 0.251 203 G HA3 -0.295 3.665 3.960 0.001 0.000 0.251 203 G C 0.084 174.971 174.900 -0.021 0.000 0.998 203 G CA 0.279 45.369 45.100 -0.018 0.000 0.621 203 G HN 0.548 nan 8.290 nan 0.000 0.524 204 K N 1.400 121.784 120.400 -0.027 0.000 2.132 204 K HA 0.387 4.707 4.320 0.001 0.000 0.240 204 K C 0.788 177.362 176.600 -0.042 0.000 1.036 204 K CA 0.230 56.498 56.287 -0.032 0.000 0.888 204 K CB 0.453 32.930 32.500 -0.039 0.000 1.071 204 K HN 0.694 nan 8.250 nan 0.000 0.502 205 E N 1.057 121.228 120.200 -0.048 0.000 2.277 205 E HA 0.187 4.538 4.350 0.001 0.000 0.274 205 E C -0.066 176.482 176.600 -0.087 0.000 1.022 205 E CA -0.732 55.636 56.400 -0.052 0.000 0.853 205 E CB 0.891 30.570 29.700 -0.035 0.000 1.086 205 E HN 0.480 nan 8.360 nan 0.000 0.397 206 M N 1.338 120.891 119.600 -0.079 0.000 2.248 206 M HA 0.210 4.690 4.480 0.001 0.000 0.345 206 M C -0.193 176.012 176.300 -0.158 0.000 1.243 206 M CA -0.029 55.209 55.300 -0.104 0.000 1.090 206 M CB 0.517 33.072 32.600 -0.075 0.000 1.683 206 M HN 0.392 nan 8.290 nan 0.000 0.450 207 R N 1.439 121.795 120.500 -0.240 0.000 2.668 207 R HA 0.532 4.873 4.340 0.001 0.000 0.268 207 R C 0.145 176.346 176.300 -0.165 0.000 1.232 207 R CA 0.574 56.410 56.100 -0.439 0.000 1.166 207 R CB 0.816 30.780 30.300 -0.560 0.000 1.179 207 R HN 0.940 nan 8.270 nan 0.000 0.606 208 T N -3.032 111.544 114.554 0.036 0.000 2.907 208 T HA 0.402 4.752 4.350 0.001 0.000 0.290 208 T C -2.155 172.639 174.700 0.156 0.000 1.066 208 T CA -1.905 60.288 62.100 0.156 0.000 1.012 208 T CB 1.835 70.850 68.868 0.246 0.000 1.184 208 T HN 0.310 nan 8.240 nan 0.000 0.522 209 P HA -0.029 nan 4.420 nan 0.000 0.223 209 P C 0.243 177.581 177.300 0.063 0.000 1.144 209 P CA 1.102 64.235 63.100 0.055 0.000 0.783 209 P CB -0.069 31.649 31.700 0.030 0.000 0.771 210 D N -1.746 118.697 120.400 0.071 0.000 2.216 210 D HA -0.094 4.546 4.640 0.001 0.000 0.208 210 D C 1.802 178.103 176.300 0.001 0.000 0.960 210 D CA 0.942 54.946 54.000 0.006 0.000 0.861 210 D CB -1.158 39.608 40.800 -0.058 0.000 0.985 210 D HN 0.274 nan 8.370 nan 0.000 0.493 211 H N 1.024 120.115 119.070 0.034 0.000 2.353 211 H HA -0.057 4.500 4.556 0.001 0.000 0.298 211 H C 1.826 177.213 175.328 0.100 0.000 1.103 211 H CA 1.542 57.625 56.048 0.057 0.000 1.293 211 H CB 0.005 29.787 29.762 0.033 0.000 1.372 211 H HN 0.245 nan 8.280 nan 0.000 0.501 212 E N 0.153 120.470 120.200 0.195 0.000 2.031 212 E HA -0.165 4.186 4.350 0.001 0.000 0.193 212 E C 1.680 178.392 176.600 0.186 0.000 0.994 212 E CA 1.220 57.714 56.400 0.158 0.000 0.800 212 E CB 0.025 29.761 29.700 0.059 0.000 0.752 212 E HN 0.500 nan 8.360 nan 0.000 0.447 213 D N -0.048 120.412 120.400 0.100 0.000 2.149 213 D HA -0.124 4.517 4.640 0.001 0.000 0.198 213 D C 1.910 178.276 176.300 0.111 0.000 0.990 213 D CA 1.272 55.313 54.000 0.067 0.000 0.839 213 D CB -0.396 40.409 40.800 0.008 0.000 0.948 213 D HN 0.103 nan 8.370 nan 0.000 0.460 214 T N 0.151 114.775 114.554 0.117 0.000 2.812 214 T HA -0.101 4.250 4.350 0.001 0.000 0.264 214 T C 1.670 176.456 174.700 0.143 0.000 1.042 214 T CA 0.413 62.568 62.100 0.093 0.000 1.140 214 T CB -0.428 68.464 68.868 0.040 0.000 0.870 214 T HN 0.116 nan 8.240 nan 0.000 0.445 215 F N 1.056 121.064 119.950 0.097 0.000 2.120 215 F HA -0.093 4.435 4.527 0.001 0.000 0.300 215 F C 1.768 177.621 175.800 0.087 0.000 1.095 215 F CA 1.164 59.222 58.000 0.098 0.000 1.249 215 F CB -0.531 38.557 39.000 0.147 0.000 0.995 215 F HN 0.127 nan 8.300 nan 0.000 0.480 216 F N -0.031 119.941 119.950 0.037 0.000 2.113 216 F HA -0.150 4.378 4.527 0.001 0.000 0.297 216 F C 2.590 178.308 175.800 -0.138 0.000 1.103 216 F CA 1.281 59.226 58.000 -0.092 0.000 1.248 216 F CB -0.401 38.595 39.000 -0.006 0.000 0.999 216 F HN -0.227 nan 8.300 nan 0.000 0.475 217 R N 0.867 121.393 120.500 0.043 0.000 2.112 217 R HA -0.205 4.135 4.340 0.001 0.000 0.242 217 R C 1.824 178.072 176.300 -0.088 0.000 1.137 217 R CA 2.108 58.205 56.100 -0.005 0.000 0.944 217 R CB -0.932 29.375 30.300 0.012 0.000 0.857 217 R HN 0.155 nan 8.270 nan 0.000 0.435 218 D N -0.339 119.983 120.400 -0.130 0.000 2.116 218 D HA -0.179 4.461 4.640 0.001 0.000 0.193 218 D C 1.805 177.950 176.300 -0.259 0.000 0.998 218 D CA 1.130 55.029 54.000 -0.169 0.000 0.836 218 D CB -0.289 40.409 40.800 -0.171 0.000 0.951 218 D HN 0.076 nan 8.370 nan 0.000 0.449 219 L N -0.114 120.838 121.223 -0.452 0.000 2.027 219 L HA -0.104 4.237 4.340 0.001 0.000 0.206 219 L C 1.908 178.575 176.870 -0.337 0.000 1.074 219 L CA 1.427 55.954 54.840 -0.522 0.000 0.745 219 L CB 0.086 41.592 42.059 -0.922 0.000 0.898 219 L HN 0.129 nan 8.230 nan 0.000 0.433 220 V N -5.207 114.544 119.914 -0.272 0.000 3.392 220 V HA 0.577 4.697 4.120 0.001 0.000 0.294 220 V C 0.971 177.059 176.094 -0.010 0.000 1.561 220 V CA 0.210 62.433 62.300 -0.129 0.000 1.056 220 V CB -0.108 31.651 31.823 -0.106 0.000 0.882 220 V HN 0.471 nan 8.190 nan 0.000 0.440 221 G N 0.170 108.965 108.800 -0.008 0.000 2.147 221 G HA2 -0.293 3.668 3.960 0.001 0.000 0.244 221 G HA3 -0.293 3.668 3.960 0.001 0.000 0.244 221 G C -0.443 174.565 174.900 0.180 0.000 1.005 221 G CA 0.763 45.895 45.100 0.052 0.000 0.713 221 G HN 1.588 nan 8.290 nan 0.000 0.515 222 Y N -0.261 120.072 120.300 0.056 0.000 2.581 222 Y HA 0.669 5.220 4.550 0.001 0.000 0.337 222 Y C -0.819 175.186 175.900 0.174 0.000 1.108 222 Y CA -0.881 57.275 58.100 0.093 0.000 1.033 222 Y CB 1.797 40.305 38.460 0.080 0.000 1.318 222 Y HN 0.664 nan 8.280 nan 0.000 0.459 223 S N 5.611 120.755 115.700 -0.927 0.000 2.575 223 S HA 0.422 4.893 4.470 0.001 0.000 0.278 223 S C 0.036 174.016 174.600 -1.033 0.000 1.139 223 S CA -0.650 57.117 58.200 -0.722 0.000 0.954 223 S CB 1.098 64.147 63.200 -0.251 0.000 1.054 223 S HN 0.885 nan 8.310 nan 0.000 0.483 224 I N 3.989 124.189 120.570 -0.618 0.000 2.761 224 I HA 0.281 4.452 4.170 0.001 0.000 0.261 224 I C 0.955 176.973 176.117 -0.165 0.000 1.198 224 I CA 1.476 62.606 61.300 -0.284 0.000 1.482 224 I CB -0.286 37.711 38.000 -0.006 0.000 1.100 224 I HN 1.049 nan 8.210 nan 0.000 0.445 225 G N -0.119 108.572 108.800 -0.182 0.000 2.699 225 G HA2 -0.267 3.694 3.960 0.001 0.000 0.686 225 G HA3 -0.267 3.694 3.960 0.001 0.000 0.686 225 G C 0.441 175.318 174.900 -0.038 0.000 1.301 225 G CA -0.073 44.973 45.100 -0.089 0.000 0.816 225 G HN 0.302 nan 8.290 nan 0.000 0.595 226 T N -1.279 113.281 114.554 0.010 0.000 2.985 226 T HA 0.066 4.416 4.350 0.001 0.000 0.266 226 T C 2.435 177.228 174.700 0.155 0.000 1.076 226 T CA 1.977 64.134 62.100 0.094 0.000 1.135 226 T CB -0.025 68.906 68.868 0.104 0.000 0.890 226 T HN 1.142 nan 8.240 nan 0.000 0.480 227 L N 1.911 123.177 121.223 0.070 0.000 2.156 227 L HA 0.360 4.700 4.340 0.001 0.000 0.208 227 L C 2.594 179.498 176.870 0.056 0.000 1.095 227 L CA 1.689 56.565 54.840 0.059 0.000 0.770 227 L CB -1.143 40.924 42.059 0.013 0.000 0.914 227 L HN 0.388 nan 8.230 nan 0.000 0.439 228 G N -0.461 108.352 108.800 0.023 0.000 2.404 228 G HA2 -0.290 3.671 3.960 0.001 0.000 0.215 228 G HA3 -0.290 3.671 3.960 0.001 0.000 0.215 228 G C 1.580 176.463 174.900 -0.029 0.000 1.174 228 G CA 0.883 45.987 45.100 0.006 0.000 0.780 228 G HN 0.412 nan 8.290 nan 0.000 0.537 229 I N -0.259 120.257 120.570 -0.090 0.000 3.001 229 I HA 0.070 4.241 4.170 0.001 0.000 0.268 229 I C 2.141 178.051 176.117 -0.345 0.000 1.267 229 I CA 0.956 62.125 61.300 -0.219 0.000 1.472 229 I CB 0.023 37.844 38.000 -0.299 0.000 1.089 229 I HN 0.238 nan 8.210 nan 0.000 0.468 230 H N -1.060 117.903 119.070 -0.178 0.000 2.516 230 H HA 0.197 4.754 4.556 0.001 0.000 0.284 230 H C 2.247 177.503 175.328 -0.120 0.000 0.999 230 H CA 0.460 56.393 56.048 -0.192 0.000 1.303 230 H CB 0.117 29.779 29.762 -0.166 0.000 1.452 230 H HN 0.074 nan 8.280 nan 0.000 0.530 231 R N 0.147 120.664 120.500 0.029 0.000 2.083 231 R HA -0.141 4.199 4.340 0.001 0.000 0.237 231 R C 1.861 178.148 176.300 -0.022 0.000 1.137 231 R CA 1.314 57.415 56.100 0.002 0.000 0.951 231 R CB -0.343 29.961 30.300 0.007 0.000 0.851 231 R HN 0.158 nan 8.270 nan 0.000 0.434 232 L N 0.040 121.241 121.223 -0.037 0.000 1.976 232 L HA -0.041 4.300 4.340 0.001 0.000 0.209 232 L C 2.188 179.027 176.870 -0.051 0.000 1.071 232 L CA 2.342 57.163 54.840 -0.032 0.000 0.746 232 L CB -1.286 40.752 42.059 -0.035 0.000 0.890 232 L HN 0.261 nan 8.230 nan 0.000 0.432 233 G N -0.380 108.363 108.800 -0.095 0.000 2.529 233 G HA2 -0.346 3.614 3.960 0.001 0.000 0.219 233 G HA3 -0.346 3.614 3.960 0.001 0.000 0.219 233 G C 1.613 176.470 174.900 -0.071 0.000 1.177 233 G CA 1.229 46.274 45.100 -0.092 0.000 0.773 233 G HN 0.432 nan 8.290 nan 0.000 0.573 234 L N -0.099 121.086 121.223 -0.063 0.000 2.131 234 L HA 0.153 4.494 4.340 0.001 0.000 0.210 234 L C 2.524 179.321 176.870 -0.121 0.000 1.092 234 L CA 1.501 56.301 54.840 -0.067 0.000 0.759 234 L CB -0.424 41.621 42.059 -0.024 0.000 0.903 234 L HN 0.220 nan 8.230 nan 0.000 0.435 235 L N -1.414 119.746 121.223 -0.106 0.000 2.072 235 L HA -0.108 4.233 4.340 0.001 0.000 0.205 235 L C 2.310 179.058 176.870 -0.203 0.000 1.079 235 L CA 1.326 56.078 54.840 -0.147 0.000 0.752 235 L CB -0.279 41.732 42.059 -0.080 0.000 0.906 235 L HN 0.230 nan 8.230 nan 0.000 0.436 236 L N -1.523 119.638 121.223 -0.103 0.000 2.012 236 L HA -0.229 4.112 4.340 0.001 0.000 0.210 236 L C 2.556 179.314 176.870 -0.187 0.000 1.073 236 L CA 1.481 56.294 54.840 -0.044 0.000 0.748 236 L CB -0.759 41.342 42.059 0.071 0.000 0.891 236 L HN 0.233 nan 8.230 nan 0.000 0.431 237 S N -0.055 115.541 115.700 -0.174 0.000 2.345 237 S HA -0.070 4.400 4.470 0.001 0.000 0.220 237 S C 1.946 176.400 174.600 -0.245 0.000 1.031 237 S CA 0.995 59.076 58.200 -0.199 0.000 0.996 237 S CB -0.220 62.912 63.200 -0.113 0.000 0.882 237 S HN 0.276 nan 8.310 nan 0.000 0.445 238 L N 1.017 122.065 121.223 -0.292 0.000 2.187 238 L HA -0.091 4.250 4.340 0.001 0.000 0.213 238 L C 2.372 179.106 176.870 -0.226 0.000 1.100 238 L CA 0.873 55.477 54.840 -0.393 0.000 0.765 238 L CB -0.569 41.001 42.059 -0.815 0.000 0.904 238 L HN 0.286 nan 8.230 nan 0.000 0.437 239 S N -0.286 115.201 115.700 -0.354 0.000 2.388 239 S HA -0.008 4.463 4.470 0.001 0.000 0.223 239 S C 2.252 176.731 174.600 -0.201 0.000 1.034 239 S CA 0.848 58.786 58.200 -0.436 0.000 0.963 239 S CB -0.033 62.437 63.200 -1.216 0.000 0.827 239 S HN 0.464 nan 8.310 nan 0.000 0.481 240 A N 1.125 123.758 122.820 -0.312 0.000 1.915 240 A HA -0.148 4.173 4.320 0.001 0.000 0.220 240 A C 2.220 179.775 177.584 -0.048 0.000 1.198 240 A CA 2.011 53.837 52.037 -0.352 0.000 0.647 240 A CB -0.943 17.242 19.000 -1.358 0.000 0.825 240 A HN 0.375 nan 8.150 nan 0.000 0.456 241 V N -1.785 118.133 119.914 0.008 0.000 2.951 241 V HA -0.075 4.046 4.120 0.001 0.000 0.255 241 V C 2.079 178.295 176.094 0.204 0.000 1.088 241 V CA 1.400 63.811 62.300 0.185 0.000 1.109 241 V CB -0.657 31.285 31.823 0.199 0.000 0.724 241 V HN 0.636 nan 8.190 nan 0.000 0.471 242 F N 0.592 120.565 119.950 0.038 0.000 2.128 242 F HA -0.114 4.414 4.527 0.001 0.000 0.295 242 F C 1.959 177.671 175.800 -0.147 0.000 1.100 242 F CA 1.709 59.660 58.000 -0.082 0.000 1.260 242 F CB -0.343 38.528 39.000 -0.215 0.000 1.009 242 F HN 0.160 nan 8.300 nan 0.000 0.476 243 F N 0.473 120.494 119.950 0.118 0.000 2.234 243 F HA -0.132 4.395 4.527 0.001 0.000 0.299 243 F C 2.686 178.497 175.800 0.018 0.000 1.087 243 F CA 1.435 59.460 58.000 0.042 0.000 1.340 243 F CB -1.264 37.857 39.000 0.202 0.000 1.031 243 F HN -0.095 nan 8.300 nan 0.000 0.500 244 S N 0.152 116.004 115.700 0.253 0.000 2.359 244 S HA -0.278 4.192 4.470 0.001 0.000 0.223 244 S C 2.384 177.070 174.600 0.143 0.000 1.039 244 S CA 1.400 59.743 58.200 0.238 0.000 1.042 244 S CB -0.819 62.570 63.200 0.314 0.000 0.915 244 S HN 0.391 nan 8.310 nan 0.000 0.439 245 A N 0.668 123.516 122.820 0.047 0.000 1.969 245 A HA 0.022 4.343 4.320 0.001 0.000 0.218 245 A C 2.084 179.630 177.584 -0.062 0.000 1.169 245 A CA 1.101 53.140 52.037 0.003 0.000 0.635 245 A CB -0.508 18.458 19.000 -0.056 0.000 0.810 245 A HN 0.405 nan 8.150 nan 0.000 0.445 246 L N 0.390 121.497 121.223 -0.193 0.000 2.072 246 L HA -0.135 4.205 4.340 0.001 0.000 0.205 246 L C 2.674 179.527 176.870 -0.029 0.000 1.079 246 L CA 2.228 56.951 54.840 -0.196 0.000 0.752 246 L CB -0.772 41.077 42.059 -0.351 0.000 0.906 246 L HN 0.651 nan 8.230 nan 0.000 0.436 247 C N -1.157 118.154 119.300 0.019 0.000 2.419 247 C HA -0.079 4.382 4.460 0.001 0.000 0.283 247 C C 2.349 177.407 174.990 0.113 0.000 1.373 247 C CA 0.328 59.341 59.018 -0.008 0.000 1.781 247 C CB -0.911 26.822 27.740 -0.013 0.000 1.886 247 C HN 0.561 nan 8.230 nan 0.000 0.520 248 M N -0.085 119.620 119.600 0.176 0.000 2.516 248 M HA 0.246 4.726 4.480 0.001 0.000 0.259 248 M C 1.892 178.317 176.300 0.209 0.000 1.146 248 M CA 0.693 56.146 55.300 0.254 0.000 1.122 248 M CB -0.849 31.920 32.600 0.282 0.000 1.341 248 M HN 0.456 nan 8.290 nan 0.000 0.478 249 I N 1.227 121.885 120.570 0.146 0.000 2.716 249 I HA -0.090 4.081 4.170 0.001 0.000 0.259 249 I C 1.936 178.131 176.117 0.129 0.000 1.172 249 I CA 0.775 62.154 61.300 0.132 0.000 1.478 249 I CB -0.088 37.961 38.000 0.082 0.000 1.104 249 I HN 0.251 nan 8.210 nan 0.000 0.439 250 I N -2.813 117.841 120.570 0.139 0.000 3.428 250 I HA 0.101 4.272 4.170 0.001 0.000 0.286 250 I C 0.194 176.474 176.117 0.271 0.000 1.287 250 I CA 0.257 61.668 61.300 0.186 0.000 1.396 250 I CB -0.771 37.337 38.000 0.180 0.000 1.062 250 I HN -0.070 nan 8.210 nan 0.000 0.471 251 T N 2.580 117.291 114.554 0.262 0.000 2.738 251 T HA 0.536 4.887 4.350 0.001 0.000 0.298 251 T C 0.787 175.553 174.700 0.110 0.000 0.962 251 T CA 0.455 62.688 62.100 0.221 0.000 0.972 251 T CB 0.993 70.047 68.868 0.310 0.000 0.928 251 T HN 0.653 nan 8.240 nan 0.000 0.474 252 G N 2.716 111.589 108.800 0.121 0.000 2.130 252 G HA2 -0.252 3.709 3.960 0.001 0.000 0.216 252 G HA3 -0.252 3.709 3.960 0.001 0.000 0.216 252 G C 0.574 175.557 174.900 0.139 0.000 0.999 252 G CA 0.699 45.916 45.100 0.196 0.000 0.686 252 G HN 0.980 nan 8.290 nan 0.000 0.515 253 T N -3.689 110.992 114.554 0.212 0.000 3.367 253 T HA 0.331 4.682 4.350 0.001 0.000 0.273 253 T C 1.747 176.571 174.700 0.208 0.000 0.879 253 T CA 0.965 63.163 62.100 0.163 0.000 0.952 253 T CB -0.262 68.675 68.868 0.115 0.000 1.236 253 T HN 1.257 nan 8.240 nan 0.000 0.532 254 I N -3.713 116.986 120.570 0.216 0.000 4.770 254 I HA 0.585 4.755 4.170 0.001 0.000 0.327 254 I C -0.172 176.022 176.117 0.128 0.000 1.271 254 I CA -0.809 60.599 61.300 0.181 0.000 1.320 254 I CB 1.071 39.167 38.000 0.161 0.000 1.319 254 I HN 0.344 nan 8.210 nan 0.000 0.462 255 W N 2.813 124.036 121.300 -0.129 0.000 2.839 255 W HA 0.442 5.103 4.660 0.001 0.000 0.334 255 W C -1.552 174.741 176.519 -0.378 0.000 1.064 255 W CA -1.028 56.038 57.345 -0.465 0.000 1.236 255 W CB 2.223 31.246 29.460 -0.728 0.000 1.405 255 W HN 0.152 nan 8.180 nan 0.000 0.478 256 F N 1.324 120.825 119.950 -0.748 0.000 2.960 256 F HA 0.333 4.861 4.527 0.001 0.000 0.345 256 F C 0.341 175.987 175.800 -0.257 0.000 1.147 256 F CA -0.633 57.240 58.000 -0.212 0.000 1.099 256 F CB -0.351 38.599 39.000 -0.084 0.000 1.219 256 F HN -0.097 nan 8.300 nan 0.000 0.525 257 D N 0.873 120.656 120.400 -1.029 0.000 2.399 257 D HA 0.155 4.796 4.640 0.001 0.000 0.288 257 D C 0.023 176.374 176.300 0.086 0.000 1.197 257 D CA -0.110 53.595 54.000 -0.492 0.000 1.081 257 D CB 0.273 40.599 40.800 -0.790 0.000 1.139 257 D HN 0.089 nan 8.370 nan 0.000 0.554 258 Q N 0.006 119.943 119.800 0.229 0.000 2.294 258 Q HA 0.062 4.402 4.340 0.001 0.000 0.257 258 Q C 0.759 177.123 176.000 0.607 0.000 0.955 258 Q CA -0.217 55.825 55.803 0.397 0.000 0.936 258 Q CB 1.036 29.932 28.738 0.263 0.000 1.188 258 Q HN 0.534 nan 8.270 nan 0.000 0.420 259 W N 1.985 123.634 121.300 0.582 0.000 2.304 259 W HA -0.265 4.396 4.660 0.001 0.000 0.315 259 W C 2.065 178.750 176.519 0.277 0.000 1.233 259 W CA 1.194 58.687 57.345 0.247 0.000 1.261 259 W CB -0.131 29.353 29.460 0.040 0.000 1.150 259 W HN 0.537 nan 8.180 nan 0.000 0.494 260 V N 0.860 121.024 119.914 0.416 0.000 2.546 260 V HA -0.303 3.818 4.120 0.001 0.000 0.254 260 V C 1.463 177.726 176.094 0.282 0.000 1.076 260 V CA 2.437 64.733 62.300 -0.008 0.000 1.087 260 V CB -0.499 30.956 31.823 -0.613 0.000 0.674 260 V HN 0.113 nan 8.190 nan 0.000 0.470 261 D N -1.667 118.959 120.400 0.378 0.000 2.323 261 D HA -0.123 4.518 4.640 0.001 0.000 0.209 261 D C 1.511 178.081 176.300 0.449 0.000 0.973 261 D CA 0.900 55.126 54.000 0.377 0.000 0.874 261 D CB -0.209 40.795 40.800 0.340 0.000 0.930 261 D HN 0.804 nan 8.370 nan 0.000 0.521 262 W N 0.285 121.658 121.300 0.120 0.000 2.364 262 W HA -0.190 4.471 4.660 0.001 0.000 0.281 262 W C 1.074 177.581 176.519 -0.021 0.000 1.219 262 W CA 0.846 58.048 57.345 -0.238 0.000 1.220 262 W CB -0.391 28.479 29.460 -0.983 0.000 1.127 262 W HN -0.046 nan 8.180 nan 0.000 0.556 263 W N 0.621 122.094 121.300 0.288 0.000 2.961 263 W HA -0.062 4.599 4.660 0.001 0.000 0.240 263 W C 2.212 178.676 176.519 -0.093 0.000 1.305 263 W CA 0.445 57.836 57.345 0.077 0.000 1.465 263 W CB -0.496 29.070 29.460 0.176 0.000 1.135 263 W HN -0.081 nan 8.180 nan 0.000 0.688 264 Q N 0.195 120.070 119.800 0.125 0.000 2.297 264 Q HA -0.159 4.182 4.340 0.001 0.000 0.204 264 Q C 2.175 178.182 176.000 0.011 0.000 0.962 264 Q CA 1.348 57.197 55.803 0.076 0.000 0.879 264 Q CB -1.055 27.746 28.738 0.104 0.000 0.947 264 Q HN 0.690 nan 8.270 nan 0.000 0.462 265 W N -0.047 121.174 121.300 -0.132 0.000 2.305 265 W HA -0.250 4.410 4.660 0.001 0.000 0.308 265 W C 1.552 178.052 176.519 -0.030 0.000 1.226 265 W CA 0.660 57.902 57.345 -0.172 0.000 1.253 265 W CB -1.362 27.873 29.460 -0.374 0.000 1.146 265 W HN 0.247 nan 8.180 nan 0.000 0.507 266 W N 1.990 122.717 121.300 -0.956 0.000 2.355 266 W HA -0.186 4.475 4.660 0.001 0.000 0.309 266 W C 2.240 178.671 176.519 -0.146 0.000 1.206 266 W CA 2.364 59.230 57.345 -0.799 0.000 1.284 266 W CB -0.670 28.293 29.460 -0.829 0.000 1.145 266 W HN -0.229 nan 8.180 nan 0.000 0.502 267 V N 1.653 121.584 119.914 0.029 0.000 2.427 267 V HA -0.215 3.906 4.120 0.001 0.000 0.248 267 V C 1.749 177.862 176.094 0.032 0.000 1.051 267 V CA 1.634 63.953 62.300 0.032 0.000 1.048 267 V CB -0.618 31.229 31.823 0.039 0.000 0.666 267 V HN -0.040 nan 8.190 nan 0.000 0.456 268 K N 0.765 121.155 120.400 -0.016 0.000 2.745 268 K HA 0.261 4.581 4.320 0.001 0.000 0.223 268 K C -0.034 176.465 176.600 -0.168 0.000 1.057 268 K CA 0.053 56.310 56.287 -0.050 0.000 1.217 268 K CB -0.440 32.048 32.500 -0.020 0.000 0.993 268 K HN 0.373 nan 8.250 nan 0.000 0.478 269 L N 1.670 122.693 121.223 -0.332 0.000 2.331 269 L HA 0.096 4.436 4.340 0.001 0.000 0.278 269 L C -1.165 175.196 176.870 -0.849 0.000 1.106 269 L CA -1.804 52.566 54.840 -0.783 0.000 0.824 269 L CB 0.770 41.945 42.059 -1.474 0.000 1.142 269 L HN -0.078 nan 8.230 nan 0.000 0.443 270 P HA -0.247 nan 4.420 nan 0.000 0.218 270 P C 1.005 178.099 177.300 -0.344 0.000 1.165 270 P CA 1.786 64.671 63.100 -0.360 0.000 0.922 270 P CB -0.120 31.473 31.700 -0.178 0.000 0.794 271 W N -1.533 119.540 121.300 -0.378 0.000 2.848 271 W HA 0.021 4.682 4.660 0.001 0.000 0.241 271 W C 0.546 176.952 176.519 -0.188 0.000 1.289 271 W CA 0.143 57.290 57.345 -0.329 0.000 1.396 271 W CB -1.601 27.623 29.460 -0.393 0.000 1.138 271 W HN 0.248 nan 8.180 nan 0.000 0.677 272 W N -2.620 118.567 121.300 -0.189 0.000 1.262 272 W HA 0.609 5.270 4.660 0.001 0.000 0.190 272 W C 1.577 178.006 176.519 -0.151 0.000 0.745 272 W CA -1.045 56.229 57.345 -0.118 0.000 0.841 272 W CB -1.184 28.219 29.460 -0.094 0.000 0.861 272 W HN -0.086 nan 8.180 nan 0.000 0.455 273 A N 2.565 125.467 122.820 0.137 0.000 1.909 273 A HA -0.347 3.973 4.320 0.001 0.000 0.221 273 A C 1.575 179.192 177.584 0.055 0.000 1.223 273 A CA 2.854 54.934 52.037 0.072 0.000 0.658 273 A CB -1.064 17.915 19.000 -0.034 0.000 0.831 273 A HN 0.531 nan 8.150 nan 0.000 0.462 274 N N -1.180 117.548 118.700 0.046 0.000 2.205 274 N HA 0.299 5.040 4.740 0.001 0.000 0.201 274 N C -0.175 175.357 175.510 0.036 0.000 1.128 274 N CA -0.198 52.870 53.050 0.030 0.000 0.867 274 N CB 0.255 38.753 38.487 0.018 0.000 0.996 274 N HN 0.502 nan 8.380 nan 0.000 0.503 275 I N 2.738 123.342 120.570 0.057 0.000 2.845 275 I HA 0.011 4.181 4.170 0.001 0.000 0.296 275 I C -1.736 174.396 176.117 0.026 0.000 1.216 275 I CA -1.116 60.214 61.300 0.051 0.000 1.438 275 I CB -0.119 37.928 38.000 0.079 0.000 1.342 275 I HN -0.010 nan 8.210 nan 0.000 0.577 276 P HA 0.518 nan 4.420 nan 0.000 0.281 276 P C 0.019 177.319 177.300 0.000 0.000 1.264 276 P CA 0.103 63.207 63.100 0.008 0.000 0.824 276 P CB 1.501 33.206 31.700 0.009 0.000 1.092 277 G N -1.061 107.736 108.800 -0.005 0.000 2.660 277 G HA2 0.357 4.318 3.960 0.001 0.000 0.247 277 G HA3 0.357 4.318 3.960 0.001 0.000 0.247 277 G C 0.082 174.968 174.900 -0.023 0.000 1.328 277 G CA 0.073 45.166 45.100 -0.011 0.000 0.884 277 G HN 1.137 nan 8.290 nan 0.000 0.531 278 G N -1.531 107.253 108.800 -0.026 0.000 2.539 278 G HA2 -0.028 3.932 3.960 0.001 0.000 0.256 278 G HA3 -0.028 3.932 3.960 0.001 0.000 0.256 278 G C 1.030 175.911 174.900 -0.032 0.000 1.233 278 G CA 0.806 45.884 45.100 -0.038 0.000 0.936 278 G HN 1.589 nan 8.290 nan 0.000 0.571 279 I N 0.643 121.190 120.570 -0.038 0.000 2.810 279 I HA 0.071 4.241 4.170 0.001 0.000 0.262 279 I C 2.002 178.105 176.117 -0.022 0.000 1.131 279 I CA 1.350 62.634 61.300 -0.027 0.000 1.453 279 I CB -0.698 37.286 38.000 -0.027 0.000 1.161 279 I HN 0.522 nan 8.210 nan 0.000 0.444 280 N N 0.545 119.226 118.700 -0.031 0.000 2.268 280 N HA 0.186 4.927 4.740 0.001 0.000 0.204 280 N C 0.515 176.014 175.510 -0.017 0.000 1.124 280 N CA -0.108 52.929 53.050 -0.021 0.000 0.838 280 N CB 0.682 39.157 38.487 -0.021 0.000 0.994 280 N HN 0.231 nan 8.380 nan 0.000 0.489 281 G N 0.000 108.789 108.800 -0.019 0.000 5.446 281 G HA2 0.000 3.961 3.960 0.001 0.000 0.244 281 G HA3 0.000 3.961 3.960 0.001 0.000 0.244 281 G CA 0.000 45.094 45.100 -0.010 0.000 0.502 281 G HN 0.000 nan 8.290 nan 0.000 0.925