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 2x5v_1_L DATA FIRST_RESID 1 DATA SEQUENCE ALLSFERKYR VRGGTLIGGD LFDFWVGPYF VGFFGVSAIF FIFLGVSLIG DATA SEQUENCE YAASQGPTWD PFAISINPPD LKYGLGAAPL LEGGFWQAIT VCALGAFISW DATA SEQUENCE MLREVEISRK LGIGWHVPLA FCVPIFMFCV LQVFRPLLLG SWGHAFPYGI DATA SEQUENCE LSHLDWVNNF GYQYLNWHYN PGHMSSVSFL FVNAMALGLH GGLILSVANP DATA SEQUENCE GDGDKVKTAE HENQYFRDVV GYSIGALSIH RLGLFLASNI FLTGAFGTIA DATA SEQUENCE SGPFWTRGWP EWWGWWLDIP FWS 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 0.000 177.530 177.584 -0.091 0.000 1.274 1 A CA 0.000 52.007 52.037 -0.050 0.000 0.836 1 A CB 0.000 18.980 19.000 -0.033 0.000 0.831 2 L N 0.671 121.825 121.223 -0.115 0.000 2.354 2 L HA 0.668 5.006 4.340 -0.003 0.000 0.264 2 L C -0.282 176.465 176.870 -0.206 0.000 1.008 2 L CA -0.390 54.349 54.840 -0.169 0.000 0.819 2 L CB 1.732 43.693 42.059 -0.163 0.000 1.339 2 L HN 0.368 nan 8.230 nan 0.000 0.420 3 L N 0.785 121.825 121.223 -0.306 0.000 2.452 3 L HA 0.152 4.490 4.340 -0.003 0.000 0.267 3 L C 1.501 178.109 176.870 -0.437 0.000 1.188 3 L CA 0.201 54.761 54.840 -0.468 0.000 0.821 3 L CB 0.969 42.520 42.059 -0.847 0.000 1.102 3 L HN 0.921 nan 8.230 nan 0.000 0.470 4 S N 1.105 116.581 115.700 -0.373 0.000 2.465 4 S HA -0.191 4.277 4.470 -0.003 0.000 0.241 4 S C 0.938 175.506 174.600 -0.053 0.000 1.000 4 S CA 0.991 59.100 58.200 -0.152 0.000 0.964 4 S CB -0.499 62.683 63.200 -0.031 0.000 0.763 4 S HN 0.622 nan 8.310 nan 0.000 0.512 5 F N -0.081 119.883 119.950 0.022 0.000 2.735 5 F HA 0.635 5.160 4.527 -0.003 0.000 0.304 5 F C 1.304 177.182 175.800 0.131 0.000 1.119 5 F CA -1.074 56.965 58.000 0.065 0.000 1.280 5 F CB -0.224 38.832 39.000 0.092 0.000 0.994 5 F HN 0.194 nan 8.300 nan 0.000 0.520 6 E N 0.943 121.116 120.200 -0.045 0.000 2.251 6 E HA 0.016 4.364 4.350 -0.003 0.000 0.194 6 E C 2.284 178.892 176.600 0.013 0.000 0.964 6 E CA 0.054 56.461 56.400 0.010 0.000 0.868 6 E CB 0.078 29.645 29.700 -0.221 0.000 0.828 6 E HN 0.398 nan 8.360 nan 0.000 0.481 7 R N 1.413 121.877 120.500 -0.060 0.000 2.105 7 R HA -0.170 4.169 4.340 -0.003 0.000 0.239 7 R C 2.196 178.444 176.300 -0.087 0.000 1.135 7 R CA 2.068 58.114 56.100 -0.089 0.000 0.967 7 R CB -0.145 30.109 30.300 -0.076 0.000 0.861 7 R HN 0.071 nan 8.270 nan 0.000 0.442 8 K N -1.294 119.030 120.400 -0.127 0.000 2.442 8 K HA -0.146 4.172 4.320 -0.003 0.000 0.198 8 K C 0.747 177.132 176.600 -0.358 0.000 1.042 8 K CA 1.281 57.415 56.287 -0.255 0.000 0.958 8 K CB -0.006 32.283 32.500 -0.352 0.000 0.766 8 K HN 0.292 nan 8.250 nan 0.000 0.474 9 Y N 1.164 121.457 120.300 -0.012 0.000 2.481 9 Y HA 0.229 4.778 4.550 -0.002 0.000 0.258 9 Y C 0.593 176.491 175.900 -0.003 0.000 1.103 9 Y CA -0.444 57.658 58.100 0.003 0.000 1.287 9 Y CB 0.427 38.895 38.460 0.012 0.000 1.108 9 Y HN -0.163 nan 8.280 nan 0.000 0.529 10 R N 2.188 122.700 120.500 0.019 0.000 3.641 10 R HA 0.162 4.500 4.340 -0.003 0.000 0.189 10 R C -0.655 175.759 176.300 0.189 0.000 1.706 10 R CA -0.046 56.001 56.100 -0.088 0.000 1.311 10 R CB -0.713 29.316 30.300 -0.452 0.000 1.330 10 R HN 0.035 nan 8.270 nan 0.000 0.727 11 V N -0.979 119.114 119.914 0.298 0.000 2.715 11 V HA 0.502 4.620 4.120 -0.003 0.000 0.310 11 V C 0.362 176.610 176.094 0.257 0.000 1.054 11 V CA -1.565 60.874 62.300 0.232 0.000 0.928 11 V CB 1.906 33.813 31.823 0.140 0.000 1.007 11 V HN 0.565 nan 8.190 nan 0.000 0.437 12 R N 2.227 122.842 120.500 0.192 0.000 2.623 12 R HA 0.663 5.001 4.340 -0.003 0.000 0.271 12 R C 0.347 176.709 176.300 0.103 0.000 1.043 12 R CA 0.513 56.699 56.100 0.144 0.000 1.083 12 R CB 0.092 30.464 30.300 0.119 0.000 0.974 12 R HN 2.120 nan 8.270 nan 0.000 0.436 13 G N -0.515 108.332 108.800 0.079 0.000 2.440 13 G HA2 0.333 4.292 3.960 -0.003 0.000 0.684 13 G HA3 0.333 4.292 3.960 -0.003 0.000 0.684 13 G C 0.345 175.265 174.900 0.035 0.000 1.309 13 G CA -0.208 44.929 45.100 0.063 0.000 0.931 13 G HN 1.411 nan 8.290 nan 0.000 0.612 14 G N -1.907 106.918 108.800 0.042 0.000 2.258 14 G HA2 0.097 4.055 3.960 -0.003 0.000 0.233 14 G HA3 0.097 4.055 3.960 -0.003 0.000 0.233 14 G C 1.042 175.963 174.900 0.034 0.000 1.006 14 G CA 1.218 46.330 45.100 0.019 0.000 0.620 14 G HN 2.690 nan 8.290 nan 0.000 0.511 15 T N 0.786 115.383 114.554 0.071 0.000 2.867 15 T HA 0.521 4.869 4.350 -0.003 0.000 0.297 15 T C 1.597 176.353 174.700 0.093 0.000 0.989 15 T CA 0.162 62.326 62.100 0.107 0.000 1.159 15 T CB 1.624 70.560 68.868 0.114 0.000 0.928 15 T HN 0.118 nan 8.240 nan 0.000 0.538 16 L N 2.647 123.947 121.223 0.128 0.000 2.044 16 L HA 0.299 4.637 4.340 -0.003 0.000 0.205 16 L C 1.097 178.015 176.870 0.081 0.000 1.075 16 L CA 1.354 56.279 54.840 0.141 0.000 0.747 16 L CB -0.820 41.408 42.059 0.280 0.000 0.903 16 L HN 0.876 nan 8.230 nan 0.000 0.435 17 I N -5.985 114.590 120.570 0.008 0.000 2.894 17 I HA 0.710 4.878 4.170 -0.003 0.000 0.302 17 I C 0.592 176.647 176.117 -0.105 0.000 1.188 17 I CA -0.253 60.996 61.300 -0.085 0.000 1.014 17 I CB 1.954 39.842 38.000 -0.187 0.000 1.242 17 I HN 0.106 nan 8.210 nan 0.000 0.430 18 G N 2.062 110.827 108.800 -0.060 0.000 2.436 18 G HA2 0.192 4.150 3.960 -0.003 0.000 0.204 18 G HA3 0.192 4.150 3.960 -0.003 0.000 0.204 18 G C 0.951 175.884 174.900 0.055 0.000 1.026 18 G CA 0.256 45.412 45.100 0.094 0.000 0.658 18 G HN 2.356 nan 8.290 nan 0.000 0.499 19 G N 0.608 109.436 108.800 0.046 0.000 2.536 19 G HA2 -0.256 3.702 3.960 -0.003 0.000 0.277 19 G HA3 -0.256 3.702 3.960 -0.003 0.000 0.277 19 G C 0.451 175.377 174.900 0.043 0.000 1.155 19 G CA 1.147 46.265 45.100 0.031 0.000 0.960 19 G HN 0.990 nan 8.290 nan 0.000 0.544 20 D N 0.392 120.800 120.400 0.013 0.000 2.348 20 D HA 0.242 4.880 4.640 -0.003 0.000 0.211 20 D C 2.346 178.645 176.300 -0.002 0.000 0.998 20 D CA 0.659 54.673 54.000 0.024 0.000 0.873 20 D CB 0.158 40.964 40.800 0.010 0.000 0.925 20 D HN 0.319 nan 8.370 nan 0.000 0.524 21 L N -0.607 120.553 121.223 -0.105 0.000 2.017 21 L HA -0.088 4.250 4.340 -0.003 0.000 0.208 21 L C 1.212 177.918 176.870 -0.274 0.000 1.073 21 L CA 1.767 56.421 54.840 -0.310 0.000 0.745 21 L CB -0.206 41.488 42.059 -0.608 0.000 0.894 21 L HN -0.057 nan 8.230 nan 0.000 0.432 22 F N -1.743 118.261 119.950 0.089 0.000 2.731 22 F HA 0.216 4.742 4.527 -0.002 0.000 0.298 22 F C 0.780 176.404 175.800 -0.293 0.000 1.106 22 F CA -0.585 57.398 58.000 -0.027 0.000 1.329 22 F CB -0.320 38.601 39.000 -0.131 0.000 1.100 22 F HN -0.033 nan 8.300 nan 0.000 0.592 23 D N 2.150 122.597 120.400 0.079 0.000 2.441 23 D HA 0.127 4.765 4.640 -0.003 0.000 0.243 23 D C -0.582 175.763 176.300 0.074 0.000 1.257 23 D CA 0.408 54.422 54.000 0.022 0.000 1.027 23 D CB -0.646 40.226 40.800 0.120 0.000 1.084 23 D HN 0.163 nan 8.370 nan 0.000 0.514 24 F N 0.122 119.917 119.950 -0.258 0.000 2.817 24 F HA 0.614 5.140 4.527 -0.002 0.000 0.317 24 F C -1.528 174.094 175.800 -0.297 0.000 1.168 24 F CA -1.526 56.365 58.000 -0.181 0.000 0.911 24 F CB 0.936 39.928 39.000 -0.014 0.000 1.337 24 F HN -0.112 nan 8.300 nan 0.000 0.464 25 W N 1.506 123.031 121.300 0.375 0.000 2.606 25 W HA 0.689 5.346 4.660 -0.005 0.000 0.332 25 W C -1.423 175.278 176.519 0.304 0.000 1.052 25 W CA -1.148 56.356 57.345 0.265 0.000 1.223 25 W CB 2.204 31.813 29.460 0.249 0.000 1.383 25 W HN 0.356 nan 8.180 nan 0.000 0.524 26 V N 3.371 123.548 119.914 0.438 0.000 2.325 26 V HA 0.568 4.686 4.120 -0.003 0.000 0.280 26 V C 0.677 176.978 176.094 0.344 0.000 1.016 26 V CA 0.200 62.709 62.300 0.347 0.000 0.818 26 V CB 0.536 32.519 31.823 0.267 0.000 1.019 26 V HN 0.940 nan 8.190 nan 0.000 0.434 27 G N 7.485 116.449 108.800 0.274 0.000 2.528 27 G HA2 -0.177 3.781 3.960 -0.003 0.000 0.262 27 G HA3 -0.177 3.781 3.960 -0.003 0.000 0.262 27 G C -1.078 173.929 174.900 0.179 0.000 1.200 27 G CA 0.198 45.426 45.100 0.214 0.000 0.951 27 G HN 0.553 nan 8.290 nan 0.000 0.566 28 P HA 0.076 nan 4.420 nan 0.000 0.225 28 P C 0.427 177.766 177.300 0.066 0.000 1.156 28 P CA 0.987 64.054 63.100 -0.056 0.000 0.787 28 P CB -0.006 31.553 31.700 -0.235 0.000 0.802 29 Y N 0.052 120.495 120.300 0.239 0.000 2.425 29 Y HA 0.187 4.734 4.550 -0.004 0.000 0.331 29 Y C 1.128 177.262 175.900 0.391 0.000 1.157 29 Y CA -0.617 57.634 58.100 0.252 0.000 1.372 29 Y CB -0.215 38.331 38.460 0.143 0.000 1.253 29 Y HN -0.132 nan 8.280 nan 0.000 0.536 30 F N 2.934 123.055 119.950 0.285 0.000 2.389 30 F HA 0.404 4.928 4.527 -0.005 0.000 0.337 30 F C 0.159 175.827 175.800 -0.220 0.000 1.112 30 F CA -0.658 57.256 58.000 -0.143 0.000 1.192 30 F CB 0.579 39.454 39.000 -0.209 0.000 1.185 30 F HN 0.313 nan 8.300 nan 0.000 0.552 31 V N 3.123 122.192 119.914 -1.407 0.000 3.263 31 V HA 0.566 4.684 4.120 -0.003 0.000 0.208 31 V C 1.117 176.379 176.094 -1.386 0.000 1.184 31 V CA 0.445 62.039 62.300 -1.177 0.000 1.341 31 V CB -1.028 30.041 31.823 -1.257 0.000 1.238 31 V HN 1.273 nan 8.190 nan 0.000 0.504 32 G N -0.481 107.480 108.800 -1.399 0.000 2.782 32 G HA2 -0.285 3.673 3.960 -0.003 0.000 0.228 32 G HA3 -0.285 3.673 3.960 -0.003 0.000 0.228 32 G C 0.001 174.617 174.900 -0.473 0.000 1.372 32 G CA 0.437 45.125 45.100 -0.687 0.000 0.862 32 G HN 0.553 nan 8.290 nan 0.000 0.547 33 F N 0.072 119.640 119.950 -0.636 0.000 2.128 33 F HA 0.243 4.768 4.527 -0.004 0.000 0.295 33 F C 2.504 177.873 175.800 -0.717 0.000 1.100 33 F CA 2.127 59.498 58.000 -1.048 0.000 1.260 33 F CB -0.363 37.989 39.000 -1.080 0.000 1.009 33 F HN 0.302 nan 8.300 nan 0.000 0.476 34 F N 0.708 120.414 119.950 -0.406 0.000 2.234 34 F HA 0.053 4.578 4.527 -0.003 0.000 0.299 34 F C 2.705 178.309 175.800 -0.326 0.000 1.087 34 F CA 1.090 58.867 58.000 -0.373 0.000 1.340 34 F CB -1.547 37.351 39.000 -0.170 0.000 1.031 34 F HN 0.061 nan 8.300 nan 0.000 0.500 35 G N -0.320 108.352 108.800 -0.214 0.000 2.443 35 G HA2 -0.134 3.824 3.960 -0.003 0.000 0.219 35 G HA3 -0.134 3.824 3.960 -0.003 0.000 0.219 35 G C 1.799 176.562 174.900 -0.228 0.000 1.131 35 G CA 1.044 46.003 45.100 -0.234 0.000 0.775 35 G HN 0.271 nan 8.290 nan 0.000 0.547 36 V N 1.638 121.337 119.914 -0.358 0.000 2.302 36 V HA -0.163 3.955 4.120 -0.003 0.000 0.243 36 V C 3.261 179.206 176.094 -0.248 0.000 1.036 36 V CA 2.240 64.354 62.300 -0.311 0.000 1.020 36 V CB -0.340 31.234 31.823 -0.414 0.000 0.657 36 V HN 0.601 nan 8.190 nan 0.000 0.453 37 S N 1.443 116.897 115.700 -0.410 0.000 2.374 37 S HA -0.246 4.222 4.470 -0.003 0.000 0.227 37 S C 2.127 176.860 174.600 0.222 0.000 1.037 37 S CA 1.677 59.805 58.200 -0.120 0.000 1.024 37 S CB -0.762 62.311 63.200 -0.213 0.000 0.861 37 S HN 0.588 nan 8.310 nan 0.000 0.456 38 A N 2.492 125.396 122.820 0.139 0.000 1.873 38 A HA -0.019 4.299 4.320 -0.003 0.000 0.218 38 A C 2.327 180.008 177.584 0.162 0.000 1.193 38 A CA 1.720 53.880 52.037 0.205 0.000 0.629 38 A CB -0.895 18.253 19.000 0.246 0.000 0.826 38 A HN 0.542 nan 8.150 nan 0.000 0.447 39 I N -1.476 119.148 120.570 0.091 0.000 2.208 39 I HA -0.218 3.950 4.170 -0.003 0.000 0.245 39 I C 2.368 178.555 176.117 0.117 0.000 1.097 39 I CA 1.545 62.884 61.300 0.065 0.000 1.363 39 I CB -1.186 36.811 38.000 -0.004 0.000 1.051 39 I HN 0.464 nan 8.210 nan 0.000 0.413 40 F N 1.689 121.589 119.950 -0.083 0.000 2.075 40 F HA -0.232 4.294 4.527 -0.003 0.000 0.297 40 F C 2.270 177.968 175.800 -0.170 0.000 1.113 40 F CA 1.651 59.553 58.000 -0.163 0.000 1.218 40 F CB -0.813 37.967 39.000 -0.366 0.000 0.984 40 F HN -0.085 nan 8.300 nan 0.000 0.472 41 F N 0.018 119.868 119.950 -0.165 0.000 2.407 41 F HA -0.028 4.497 4.527 -0.003 0.000 0.299 41 F C 2.237 177.878 175.800 -0.265 0.000 1.097 41 F CA 0.794 58.600 58.000 -0.323 0.000 1.422 41 F CB -0.662 38.206 39.000 -0.221 0.000 1.067 41 F HN -0.024 nan 8.300 nan 0.000 0.539 42 I N -1.139 119.435 120.570 0.007 0.000 2.141 42 I HA -0.304 3.864 4.170 -0.003 0.000 0.236 42 I C 2.402 178.492 176.117 -0.046 0.000 1.071 42 I CA 1.229 62.504 61.300 -0.042 0.000 1.345 42 I CB -0.530 37.471 38.000 0.003 0.000 1.066 42 I HN 0.048 nan 8.210 nan 0.000 0.406 43 F N 1.344 121.212 119.950 -0.138 0.000 2.120 43 F HA -0.280 4.246 4.527 -0.002 0.000 0.300 43 F C 2.133 177.824 175.800 -0.182 0.000 1.095 43 F CA 1.619 59.539 58.000 -0.133 0.000 1.249 43 F CB -0.336 38.607 39.000 -0.094 0.000 0.995 43 F HN -0.036 nan 8.300 nan 0.000 0.480 44 L N 0.270 121.248 121.223 -0.409 0.000 2.156 44 L HA 0.114 4.452 4.340 -0.003 0.000 0.208 44 L C 2.433 179.067 176.870 -0.393 0.000 1.095 44 L CA 1.989 56.510 54.840 -0.531 0.000 0.770 44 L CB -1.293 40.385 42.059 -0.636 0.000 0.914 44 L HN 0.206 nan 8.230 nan 0.000 0.439 45 G N -1.808 106.807 108.800 -0.308 0.000 2.453 45 G HA2 -0.080 3.878 3.960 -0.003 0.000 0.215 45 G HA3 -0.080 3.878 3.960 -0.003 0.000 0.215 45 G C 1.449 176.193 174.900 -0.260 0.000 1.147 45 G CA 0.750 45.687 45.100 -0.272 0.000 0.802 45 G HN 0.267 nan 8.290 nan 0.000 0.535 46 V N 1.171 120.940 119.914 -0.242 0.000 2.323 46 V HA -0.136 3.982 4.120 -0.003 0.000 0.244 46 V C 3.046 179.006 176.094 -0.223 0.000 1.041 46 V CA 2.151 64.335 62.300 -0.193 0.000 1.025 46 V CB -0.424 31.331 31.823 -0.114 0.000 0.656 46 V HN 0.329 nan 8.190 nan 0.000 0.451 47 S N -0.239 115.253 115.700 -0.346 0.000 2.423 47 S HA -0.014 4.454 4.470 -0.003 0.000 0.231 47 S C 1.807 176.257 174.600 -0.250 0.000 1.014 47 S CA 1.188 59.181 58.200 -0.346 0.000 0.965 47 S CB -0.201 62.620 63.200 -0.630 0.000 0.785 47 S HN 0.434 nan 8.310 nan 0.000 0.495 48 L N 0.337 121.401 121.223 -0.265 0.000 2.375 48 L HA 0.153 4.491 4.340 -0.003 0.000 0.215 48 L C 1.883 178.507 176.870 -0.410 0.000 1.108 48 L CA 0.406 55.099 54.840 -0.245 0.000 0.830 48 L CB -0.244 41.740 42.059 -0.124 0.000 0.959 48 L HN 0.307 nan 8.230 nan 0.000 0.457 49 I N -0.162 120.221 120.570 -0.312 0.000 2.133 49 I HA -0.213 3.955 4.170 -0.003 0.000 0.238 49 I C 2.605 178.521 176.117 -0.336 0.000 1.074 49 I CA 1.574 62.689 61.300 -0.309 0.000 1.342 49 I CB -0.759 37.114 38.000 -0.212 0.000 1.053 49 I HN 0.245 nan 8.210 nan 0.000 0.404 50 G N -0.119 108.550 108.800 -0.219 0.000 2.469 50 G HA2 -0.324 3.635 3.960 -0.003 0.000 0.220 50 G HA3 -0.324 3.635 3.960 -0.003 0.000 0.220 50 G C 1.635 176.468 174.900 -0.112 0.000 1.136 50 G CA 0.755 45.785 45.100 -0.117 0.000 0.759 50 G HN 0.239 nan 8.290 nan 0.000 0.562 51 Y N 1.750 121.872 120.300 -0.296 0.000 2.070 51 Y HA -0.078 4.470 4.550 -0.003 0.000 0.280 51 Y C 3.101 178.750 175.900 -0.419 0.000 1.148 51 Y CA 0.780 58.704 58.100 -0.293 0.000 1.125 51 Y CB -1.006 37.268 38.460 -0.309 0.000 0.975 51 Y HN 0.270 nan 8.280 nan 0.000 0.492 52 A N -0.173 122.120 122.820 -0.878 0.000 1.978 52 A HA -0.124 4.194 4.320 -0.003 0.000 0.220 52 A C 2.472 179.794 177.584 -0.437 0.000 1.170 52 A CA 2.020 53.627 52.037 -0.717 0.000 0.636 52 A CB -1.241 17.304 19.000 -0.758 0.000 0.810 52 A HN 0.472 nan 8.150 nan 0.000 0.448 53 A N 0.197 122.722 122.820 -0.493 0.000 1.969 53 A HA -0.044 4.274 4.320 -0.003 0.000 0.218 53 A C 2.478 179.536 177.584 -0.877 0.000 1.169 53 A CA 2.124 53.745 52.037 -0.693 0.000 0.635 53 A CB -0.788 17.706 19.000 -0.844 0.000 0.810 53 A HN 0.948 nan 8.150 nan 0.000 0.445 54 S N -0.724 114.698 115.700 -0.464 0.000 2.387 54 S HA -0.147 4.322 4.470 -0.003 0.000 0.226 54 S C 1.724 176.283 174.600 -0.069 0.000 1.026 54 S CA 1.051 59.242 58.200 -0.016 0.000 0.972 54 S CB -0.386 62.978 63.200 0.274 0.000 0.814 54 S HN 0.542 nan 8.310 nan 0.000 0.477 55 Q N 1.678 121.374 119.800 -0.173 0.000 2.364 55 Q HA 0.209 4.547 4.340 -0.003 0.000 0.207 55 Q C 1.307 177.247 176.000 -0.100 0.000 0.970 55 Q CA 0.825 56.554 55.803 -0.122 0.000 0.888 55 Q CB -1.028 27.631 28.738 -0.131 0.000 0.951 55 Q HN 0.663 nan 8.270 nan 0.000 0.469 56 G N 2.025 110.726 108.800 -0.165 0.000 2.653 56 G HA2 0.197 4.155 3.960 -0.003 0.000 0.265 56 G HA3 0.197 4.155 3.960 -0.003 0.000 0.265 56 G C -1.448 173.397 174.900 -0.092 0.000 1.237 56 G CA -0.727 44.288 45.100 -0.141 0.000 0.946 56 G HN 0.072 nan 8.290 nan 0.000 0.522 57 P HA 0.105 nan 4.420 nan 0.000 0.226 57 P C 0.648 177.959 177.300 0.019 0.000 1.161 57 P CA 0.825 63.921 63.100 -0.006 0.000 0.804 57 P CB 0.622 32.322 31.700 -0.001 0.000 0.829 58 T N -1.851 112.686 114.554 -0.029 0.000 2.906 58 T HA 0.467 4.815 4.350 -0.003 0.000 0.295 58 T C -1.409 173.255 174.700 -0.060 0.000 1.075 58 T CA -0.420 61.697 62.100 0.029 0.000 1.005 58 T CB 0.870 69.761 68.868 0.038 0.000 1.136 58 T HN -0.138 nan 8.240 nan 0.000 0.498 59 W N 0.968 122.266 121.300 -0.003 0.000 2.702 59 W HA 0.350 5.008 4.660 -0.003 0.000 0.369 59 W C 0.423 176.927 176.519 -0.024 0.000 0.987 59 W CA -0.545 56.790 57.345 -0.017 0.000 1.702 59 W CB 0.703 30.151 29.460 -0.020 0.000 1.138 59 W HN 0.539 nan 8.180 nan 0.000 0.552 60 D N 2.615 123.108 120.400 0.154 0.000 2.346 60 D HA 0.007 4.645 4.640 -0.003 0.000 0.260 60 D C -1.027 175.285 176.300 0.020 0.000 1.252 60 D CA -1.069 52.984 54.000 0.089 0.000 0.895 60 D CB 1.623 42.491 40.800 0.114 0.000 1.097 60 D HN -0.027 nan 8.370 nan 0.000 0.489 61 P HA -0.170 nan 4.420 nan 0.000 0.219 61 P C 1.353 178.583 177.300 -0.116 0.000 1.146 61 P CA 0.893 63.901 63.100 -0.155 0.000 0.808 61 P CB 0.049 31.576 31.700 -0.289 0.000 0.779 62 F N 0.908 120.897 119.950 0.066 0.000 2.163 62 F HA 0.020 4.546 4.527 -0.003 0.000 0.297 62 F C 2.767 178.606 175.800 0.064 0.000 1.094 62 F CA 1.068 59.110 58.000 0.069 0.000 1.290 62 F CB -1.726 37.313 39.000 0.065 0.000 1.017 62 F HN -0.060 nan 8.300 nan 0.000 0.483 63 A N 0.415 123.374 122.820 0.232 0.000 1.897 63 A HA -0.003 4.316 4.320 -0.003 0.000 0.215 63 A C 1.316 178.952 177.584 0.086 0.000 1.181 63 A CA 0.270 52.393 52.037 0.143 0.000 0.620 63 A CB -1.096 17.970 19.000 0.111 0.000 0.821 63 A HN 0.199 nan 8.150 nan 0.000 0.443 64 I N 0.805 121.398 120.570 0.039 0.000 2.919 64 I HA 0.019 4.188 4.170 -0.003 0.000 0.303 64 I C 0.440 176.570 176.117 0.021 0.000 1.221 64 I CA 0.594 61.879 61.300 -0.026 0.000 1.444 64 I CB 0.352 38.290 38.000 -0.104 0.000 1.331 64 I HN 0.225 nan 8.210 nan 0.000 0.572 65 S N 6.860 122.562 115.700 0.003 0.000 2.566 65 S HA 0.574 5.042 4.470 -0.003 0.000 0.273 65 S C -0.745 173.868 174.600 0.021 0.000 1.157 65 S CA -0.642 57.585 58.200 0.046 0.000 0.938 65 S CB 0.969 64.207 63.200 0.063 0.000 1.087 65 S HN 0.423 nan 8.310 nan 0.000 0.474 66 I N 4.699 125.310 120.570 0.068 0.000 2.460 66 I HA 0.341 4.509 4.170 -0.003 0.000 0.277 66 I C -0.553 175.629 176.117 0.109 0.000 1.057 66 I CA -0.660 60.693 61.300 0.088 0.000 1.179 66 I CB 0.881 38.950 38.000 0.115 0.000 1.329 66 I HN 0.471 nan 8.210 nan 0.000 0.478 67 N N 7.444 126.136 118.700 -0.013 0.000 2.463 67 N HA 0.451 5.189 4.740 -0.003 0.000 0.270 67 N C -2.386 172.893 175.510 -0.384 0.000 1.205 67 N CA -1.538 51.388 53.050 -0.207 0.000 0.974 67 N CB 0.299 38.689 38.487 -0.163 0.000 1.197 67 N HN 0.208 nan 8.380 nan 0.000 0.504 68 P HA 0.319 nan 4.420 nan 0.000 0.277 68 P C -2.483 174.544 177.300 -0.454 0.000 1.276 68 P CA -0.882 61.586 63.100 -1.053 0.000 0.788 68 P CB -0.395 30.230 31.700 -1.792 0.000 1.114 69 P HA 0.178 nan 4.420 nan 0.000 0.277 69 P C -0.173 177.116 177.300 -0.018 0.000 1.276 69 P CA -0.104 62.946 63.100 -0.083 0.000 0.788 69 P CB 0.181 31.864 31.700 -0.030 0.000 1.114 70 D N -0.372 120.120 120.400 0.153 0.000 2.384 70 D HA 0.055 4.693 4.640 -0.003 0.000 0.244 70 D C 1.614 177.892 176.300 -0.037 0.000 1.251 70 D CA -0.162 53.844 54.000 0.011 0.000 0.961 70 D CB 0.630 41.412 40.800 -0.031 0.000 1.116 70 D HN 0.246 nan 8.370 nan 0.000 0.484 71 L N 0.460 121.602 121.223 -0.134 0.000 2.275 71 L HA -0.164 4.174 4.340 -0.003 0.000 0.215 71 L C 2.355 179.145 176.870 -0.134 0.000 1.119 71 L CA 0.945 55.684 54.840 -0.167 0.000 0.790 71 L CB -0.388 41.559 42.059 -0.187 0.000 0.919 71 L HN 0.413 nan 8.230 nan 0.000 0.443 72 K N -0.728 119.555 120.400 -0.195 0.000 2.283 72 K HA -0.184 4.134 4.320 -0.003 0.000 0.202 72 K C 1.565 178.015 176.600 -0.251 0.000 1.048 72 K CA 1.309 57.443 56.287 -0.255 0.000 0.948 72 K CB -0.365 31.921 32.500 -0.356 0.000 0.742 72 K HN 0.181 nan 8.250 nan 0.000 0.458 73 Y N 1.590 121.869 120.300 -0.035 0.000 2.561 73 Y HA 0.102 4.650 4.550 -0.003 0.000 0.291 73 Y C 1.844 177.759 175.900 0.024 0.000 1.141 73 Y CA 0.517 58.617 58.100 0.001 0.000 1.303 73 Y CB -0.284 38.184 38.460 0.013 0.000 1.015 73 Y HN 0.414 nan 8.280 nan 0.000 0.547 74 G N 0.680 109.541 108.800 0.102 0.000 2.583 74 G HA2 -0.337 3.621 3.960 -0.003 0.000 0.292 74 G HA3 -0.337 3.621 3.960 -0.003 0.000 0.292 74 G C 0.592 175.509 174.900 0.028 0.000 1.203 74 G CA 0.437 45.553 45.100 0.028 0.000 0.987 74 G HN 0.246 nan 8.290 nan 0.000 0.554 75 L N 2.441 123.668 121.223 0.007 0.000 2.700 75 L HA 0.439 4.777 4.340 -0.003 0.000 0.234 75 L C 1.735 178.873 176.870 0.447 0.000 1.156 75 L CA 0.289 55.145 54.840 0.028 0.000 0.946 75 L CB -0.438 41.534 42.059 -0.144 0.000 1.216 75 L HN 0.686 nan 8.230 nan 0.000 0.493 76 G N -0.009 108.979 108.800 0.314 0.000 2.522 76 G HA2 0.551 4.509 3.960 -0.003 0.000 0.304 76 G HA3 0.551 4.509 3.960 -0.003 0.000 0.304 76 G C -0.111 174.902 174.900 0.188 0.000 1.210 76 G CA -0.272 44.968 45.100 0.235 0.000 0.960 76 G HN 0.177 nan 8.290 nan 0.000 0.497 77 A N -0.532 122.339 122.820 0.084 0.000 2.524 77 A HA 0.555 4.874 4.320 -0.003 0.000 0.250 77 A C 0.732 178.255 177.584 -0.100 0.000 1.078 77 A CA 0.630 52.657 52.037 -0.017 0.000 0.761 77 A CB -0.205 18.777 19.000 -0.030 0.000 1.012 77 A HN 1.679 nan 8.150 nan 0.000 0.500 78 A N 4.402 127.084 122.820 -0.230 0.000 2.320 78 A HA 0.799 5.117 4.320 -0.003 0.000 0.334 78 A C -2.648 174.681 177.584 -0.426 0.000 1.147 78 A CA -2.018 49.682 52.037 -0.561 0.000 0.820 78 A CB 0.392 19.002 19.000 -0.651 0.000 1.218 78 A HN 0.623 nan 8.150 nan 0.000 0.482 79 P HA 0.043 nan 4.420 nan 0.000 0.264 79 P C 0.931 178.059 177.300 -0.286 0.000 1.183 79 P CA -0.233 62.697 63.100 -0.283 0.000 0.763 79 P CB 0.387 31.962 31.700 -0.208 0.000 0.807 80 L N 3.720 124.756 121.223 -0.312 0.000 2.010 80 L HA -0.257 4.081 4.340 -0.003 0.000 0.219 80 L C 2.150 178.722 176.870 -0.497 0.000 1.077 80 L CA 2.061 56.594 54.840 -0.512 0.000 0.773 80 L CB -1.240 40.454 42.059 -0.608 0.000 0.892 80 L HN 0.431 nan 8.230 nan 0.000 0.436 81 L N -1.250 119.789 121.223 -0.306 0.000 2.056 81 L HA -0.167 4.171 4.340 -0.003 0.000 0.207 81 L C 1.170 177.996 176.870 -0.073 0.000 1.078 81 L CA 1.041 55.803 54.840 -0.130 0.000 0.749 81 L CB -0.428 41.582 42.059 -0.081 0.000 0.901 81 L HN 0.279 nan 8.230 nan 0.000 0.433 82 E N -0.088 120.042 120.200 -0.116 0.000 2.368 82 E HA 0.240 4.588 4.350 -0.003 0.000 0.283 82 E C 0.893 177.403 176.600 -0.149 0.000 1.476 82 E CA 0.433 56.778 56.400 -0.092 0.000 1.786 82 E CB 0.214 29.879 29.700 -0.057 0.000 1.518 82 E HN 0.459 nan 8.360 nan 0.000 0.456 83 G N 0.361 109.102 108.800 -0.098 0.000 2.307 83 G HA2 -0.285 3.673 3.960 -0.003 0.000 0.210 83 G HA3 -0.285 3.673 3.960 -0.003 0.000 0.210 83 G C 1.171 176.064 174.900 -0.012 0.000 1.005 83 G CA -0.233 44.821 45.100 -0.078 0.000 0.634 83 G HN 0.518 nan 8.290 nan 0.000 0.496 84 G N 0.289 109.009 108.800 -0.134 0.000 2.450 84 G HA2 0.021 3.979 3.960 -0.003 0.000 0.220 84 G HA3 0.021 3.979 3.960 -0.003 0.000 0.220 84 G C 1.510 176.367 174.900 -0.072 0.000 1.130 84 G CA 1.685 46.691 45.100 -0.157 0.000 0.760 84 G HN 0.416 nan 8.290 nan 0.000 0.557 85 F N -0.622 119.321 119.950 -0.012 0.000 2.134 85 F HA 0.073 4.599 4.527 -0.003 0.000 0.299 85 F C 2.331 178.141 175.800 0.017 0.000 1.097 85 F CA 0.392 58.386 58.000 -0.011 0.000 1.264 85 F CB -0.811 38.182 39.000 -0.012 0.000 1.001 85 F HN 0.331 nan 8.300 nan 0.000 0.479 86 W N 1.304 122.657 121.300 0.088 0.000 2.338 86 W HA -0.260 4.398 4.660 -0.003 0.000 0.304 86 W C 2.369 178.862 176.519 -0.044 0.000 1.212 86 W CA 2.169 59.523 57.345 0.014 0.000 1.264 86 W CB -0.465 28.917 29.460 -0.129 0.000 1.142 86 W HN 0.090 nan 8.180 nan 0.000 0.512 87 Q N -0.097 119.766 119.800 0.106 0.000 2.050 87 Q HA -0.185 4.153 4.340 -0.003 0.000 0.202 87 Q C 2.507 178.329 176.000 -0.295 0.000 0.980 87 Q CA 1.887 57.559 55.803 -0.219 0.000 0.840 87 Q CB -0.813 27.833 28.738 -0.154 0.000 0.898 87 Q HN 0.376 nan 8.270 nan 0.000 0.424 88 A N 1.048 123.781 122.820 -0.145 0.000 1.892 88 A HA -0.227 4.091 4.320 -0.003 0.000 0.218 88 A C 2.084 179.558 177.584 -0.183 0.000 1.188 88 A CA 1.546 53.511 52.037 -0.118 0.000 0.631 88 A CB -0.803 18.203 19.000 0.010 0.000 0.822 88 A HN 0.326 nan 8.150 nan 0.000 0.447 89 I N -0.761 119.691 120.570 -0.197 0.000 2.163 89 I HA -0.251 3.917 4.170 -0.003 0.000 0.243 89 I C 2.665 178.536 176.117 -0.410 0.000 1.085 89 I CA 1.774 62.901 61.300 -0.289 0.000 1.347 89 I CB -0.774 37.069 38.000 -0.261 0.000 1.044 89 I HN 0.264 nan 8.210 nan 0.000 0.408 90 T N 0.563 114.807 114.554 -0.517 0.000 2.597 90 T HA -0.217 4.131 4.350 -0.003 0.000 0.267 90 T C 2.012 176.491 174.700 -0.369 0.000 1.053 90 T CA 1.997 63.796 62.100 -0.502 0.000 1.165 90 T CB -0.422 68.004 68.868 -0.736 0.000 0.863 90 T HN 0.106 nan 8.240 nan 0.000 0.427 91 V N 0.781 120.492 119.914 -0.338 0.000 2.324 91 V HA -0.249 3.869 4.120 -0.003 0.000 0.250 91 V C 2.821 178.743 176.094 -0.288 0.000 1.060 91 V CA 1.768 63.909 62.300 -0.265 0.000 1.042 91 V CB -0.796 30.916 31.823 -0.184 0.000 0.650 91 V HN 0.659 nan 8.190 nan 0.000 0.450 92 C N -0.148 119.003 119.300 -0.248 0.000 2.440 92 C HA -0.001 4.457 4.460 -0.003 0.000 0.278 92 C C 3.036 177.774 174.990 -0.419 0.000 1.295 92 C CA 0.510 59.414 59.018 -0.189 0.000 1.738 92 C CB -1.353 26.277 27.740 -0.182 0.000 1.987 92 C HN 0.643 nan 8.230 nan 0.000 0.492 93 A N 0.552 123.028 122.820 -0.574 0.000 1.858 93 A HA -0.095 4.223 4.320 -0.003 0.000 0.216 93 A C 2.135 178.900 177.584 -1.364 0.000 1.190 93 A CA 1.379 52.813 52.037 -1.004 0.000 0.617 93 A CB -0.738 17.747 19.000 -0.858 0.000 0.827 93 A HN 0.569 nan 8.150 nan 0.000 0.443 94 L N -0.618 120.148 121.223 -0.761 0.000 2.127 94 L HA -0.160 4.178 4.340 -0.003 0.000 0.211 94 L C 2.741 179.333 176.870 -0.464 0.000 1.089 94 L CA 1.036 55.607 54.840 -0.448 0.000 0.757 94 L CB -0.720 41.229 42.059 -0.183 0.000 0.899 94 L HN 0.552 nan 8.230 nan 0.000 0.434 95 G N -0.682 107.719 108.800 -0.665 0.000 2.402 95 G HA2 -0.202 3.756 3.960 -0.003 0.000 0.216 95 G HA3 -0.202 3.756 3.960 -0.003 0.000 0.216 95 G C 1.755 176.254 174.900 -0.667 0.000 1.162 95 G CA 0.728 45.209 45.100 -1.031 0.000 0.777 95 G HN 0.464 nan 8.290 nan 0.000 0.539 96 A N 0.535 123.085 122.820 -0.450 0.000 1.898 96 A HA 0.183 4.501 4.320 -0.003 0.000 0.216 96 A C 2.146 179.768 177.584 0.063 0.000 1.181 96 A CA 1.315 53.278 52.037 -0.123 0.000 0.620 96 A CB -0.504 18.400 19.000 -0.159 0.000 0.819 96 A HN 0.216 nan 8.150 nan 0.000 0.442 97 F N 0.171 120.095 119.950 -0.042 0.000 2.046 97 F HA -0.162 4.363 4.527 -0.004 0.000 0.297 97 F C 2.228 178.143 175.800 0.192 0.000 1.123 97 F CA 0.868 58.926 58.000 0.095 0.000 1.199 97 F CB -1.314 37.605 39.000 -0.136 0.000 0.972 97 F HN 0.095 nan 8.300 nan 0.000 0.474 98 I N -0.505 120.185 120.570 0.200 0.000 2.194 98 I HA -0.358 3.810 4.170 -0.003 0.000 0.246 98 I C 2.431 178.566 176.117 0.030 0.000 1.093 98 I CA 1.637 62.983 61.300 0.077 0.000 1.355 98 I CB -0.613 37.372 38.000 -0.025 0.000 1.046 98 I HN 0.055 nan 8.210 nan 0.000 0.413 99 S N -0.574 115.159 115.700 0.055 0.000 2.383 99 S HA -0.189 4.279 4.470 -0.003 0.000 0.227 99 S C 1.634 176.310 174.600 0.128 0.000 1.026 99 S CA 0.856 59.109 58.200 0.089 0.000 0.981 99 S CB -0.358 62.936 63.200 0.157 0.000 0.818 99 S HN 0.571 nan 8.310 nan 0.000 0.472 100 W N 1.738 123.079 121.300 0.068 0.000 2.402 100 W HA -0.013 4.646 4.660 -0.003 0.000 0.286 100 W C 2.008 178.544 176.519 0.029 0.000 1.221 100 W CA 0.982 58.359 57.345 0.054 0.000 1.257 100 W CB -0.248 29.263 29.460 0.086 0.000 1.120 100 W HN 0.272 nan 8.180 nan 0.000 0.551 101 M N 0.485 120.270 119.600 0.309 0.000 2.098 101 M HA -0.166 4.312 4.480 -0.003 0.000 0.262 101 M C 2.109 178.357 176.300 -0.087 0.000 1.072 101 M CA 1.519 56.976 55.300 0.263 0.000 1.133 101 M CB -1.052 31.762 32.600 0.358 0.000 1.344 101 M HN -0.022 nan 8.290 nan 0.000 0.414 102 L N -0.264 120.779 121.223 -0.300 0.000 2.046 102 L HA -0.208 4.130 4.340 -0.003 0.000 0.208 102 L C 2.705 179.261 176.870 -0.525 0.000 1.077 102 L CA 1.331 55.769 54.840 -0.671 0.000 0.747 102 L CB -0.801 40.336 42.059 -1.538 0.000 0.896 102 L HN 0.364 nan 8.230 nan 0.000 0.432 103 R N 0.741 121.049 120.500 -0.321 0.000 2.133 103 R HA -0.264 4.074 4.340 -0.003 0.000 0.245 103 R C 2.076 178.285 176.300 -0.153 0.000 1.137 103 R CA 2.228 58.280 56.100 -0.080 0.000 0.947 103 R CB -0.272 29.913 30.300 -0.191 0.000 0.865 103 R HN 0.395 nan 8.270 nan 0.000 0.437 104 E N -0.416 119.622 120.200 -0.269 0.000 2.267 104 E HA -0.151 4.198 4.350 -0.003 0.000 0.197 104 E C 1.848 178.305 176.600 -0.238 0.000 0.998 104 E CA 1.242 57.501 56.400 -0.235 0.000 0.830 104 E CB 0.126 29.697 29.700 -0.215 0.000 0.751 104 E HN 0.269 nan 8.360 nan 0.000 0.491 105 V N 1.285 121.009 119.914 -0.316 0.000 2.453 105 V HA -0.219 3.899 4.120 -0.003 0.000 0.247 105 V C 2.022 177.843 176.094 -0.456 0.000 1.048 105 V CA 1.633 63.599 62.300 -0.557 0.000 1.049 105 V CB -0.410 31.006 31.823 -0.679 0.000 0.672 105 V HN 0.224 nan 8.190 nan 0.000 0.457 106 E N 0.240 120.313 120.200 -0.212 0.000 2.072 106 E HA -0.150 4.198 4.350 -0.003 0.000 0.191 106 E C 2.245 178.721 176.600 -0.208 0.000 0.985 106 E CA 1.432 57.775 56.400 -0.095 0.000 0.801 106 E CB -0.178 29.625 29.700 0.170 0.000 0.750 106 E HN 0.543 nan 8.360 nan 0.000 0.452 107 I N 1.127 121.560 120.570 -0.229 0.000 2.286 107 I HA -0.236 3.932 4.170 -0.003 0.000 0.248 107 I C 2.364 178.377 176.117 -0.174 0.000 1.115 107 I CA 0.783 61.917 61.300 -0.277 0.000 1.392 107 I CB -0.271 37.623 38.000 -0.177 0.000 1.065 107 I HN 0.001 nan 8.210 nan 0.000 0.418 108 S N 0.627 116.227 115.700 -0.166 0.000 2.368 108 S HA -0.117 4.351 4.470 -0.003 0.000 0.224 108 S C 2.063 176.657 174.600 -0.010 0.000 1.029 108 S CA 1.151 59.303 58.200 -0.080 0.000 0.988 108 S CB -0.206 62.922 63.200 -0.120 0.000 0.838 108 S HN 0.394 nan 8.310 nan 0.000 0.462 109 R N 1.233 121.686 120.500 -0.078 0.000 2.092 109 R HA 0.020 4.358 4.340 -0.003 0.000 0.231 109 R C 2.411 178.740 176.300 0.048 0.000 1.119 109 R CA 1.082 57.217 56.100 0.057 0.000 0.970 109 R CB -0.170 30.140 30.300 0.017 0.000 0.864 109 R HN 0.295 nan 8.270 nan 0.000 0.440 110 K N 1.036 121.421 120.400 -0.025 0.000 2.057 110 K HA -0.104 4.214 4.320 -0.003 0.000 0.207 110 K C 1.807 178.441 176.600 0.056 0.000 1.049 110 K CA 1.201 57.487 56.287 -0.001 0.000 0.931 110 K CB 0.010 32.456 32.500 -0.089 0.000 0.714 110 K HN 0.124 nan 8.250 nan 0.000 0.440 111 L N -0.214 121.030 121.223 0.034 0.000 2.478 111 L HA 0.047 4.385 4.340 -0.003 0.000 0.223 111 L C 1.049 177.967 176.870 0.080 0.000 1.140 111 L CA 0.658 55.529 54.840 0.051 0.000 0.842 111 L CB -0.012 42.036 42.059 -0.019 0.000 0.953 111 L HN 0.565 nan 8.230 nan 0.000 0.452 112 G N 1.187 110.045 108.800 0.098 0.000 2.176 112 G HA2 -0.280 3.678 3.960 -0.003 0.000 0.252 112 G HA3 -0.280 3.678 3.960 -0.003 0.000 0.252 112 G C 0.244 175.214 174.900 0.117 0.000 1.024 112 G CA 0.602 45.772 45.100 0.118 0.000 0.755 112 G HN 0.472 nan 8.290 nan 0.000 0.507 113 I N -2.506 118.143 120.570 0.132 0.000 3.205 113 I HA 0.913 5.081 4.170 -0.003 0.000 0.310 113 I C 1.050 177.316 176.117 0.249 0.000 1.089 113 I CA -0.994 60.388 61.300 0.137 0.000 1.023 113 I CB 1.115 39.164 38.000 0.083 0.000 1.269 113 I HN 0.186 nan 8.210 nan 0.000 0.512 114 G N 0.684 109.646 108.800 0.270 0.000 2.664 114 G HA2 0.063 4.021 3.960 -0.003 0.000 0.242 114 G HA3 0.063 4.021 3.960 -0.003 0.000 0.242 114 G C -0.791 174.445 174.900 0.559 0.000 1.225 114 G CA -0.331 45.025 45.100 0.426 0.000 0.849 114 G HN 0.742 nan 8.290 nan 0.000 0.581 115 W N 0.026 121.367 121.300 0.068 0.000 3.269 115 W HA 0.321 4.979 4.660 -0.003 0.000 0.413 115 W C 1.289 177.809 176.519 0.002 0.000 1.057 115 W CA -0.835 56.518 57.345 0.012 0.000 1.953 115 W CB -0.972 28.464 29.460 -0.039 0.000 1.053 115 W HN 0.702 nan 8.180 nan 0.000 0.753 116 H N -1.028 118.176 119.070 0.222 0.000 2.389 116 H HA -0.111 4.442 4.556 -0.003 0.000 0.299 116 H C 2.159 177.572 175.328 0.142 0.000 1.081 116 H CA 1.866 58.005 56.048 0.151 0.000 1.345 116 H CB -0.430 29.394 29.762 0.103 0.000 1.393 116 H HN -0.097 nan 8.280 nan 0.000 0.520 117 V N 1.551 121.614 119.914 0.247 0.000 2.229 117 V HA -0.161 3.957 4.120 -0.003 0.000 0.243 117 V C -0.497 175.715 176.094 0.197 0.000 1.042 117 V CA 1.998 64.408 62.300 0.183 0.000 1.000 117 V CB -1.265 30.630 31.823 0.121 0.000 0.637 117 V HN 0.426 nan 8.190 nan 0.000 0.446 118 P HA -0.159 nan 4.420 nan 0.000 0.219 118 P C 1.852 179.285 177.300 0.223 0.000 1.146 118 P CA 1.314 64.533 63.100 0.197 0.000 0.808 118 P CB -0.035 31.704 31.700 0.064 0.000 0.779 119 L N -0.400 120.933 121.223 0.184 0.000 2.291 119 L HA 0.104 4.442 4.340 -0.003 0.000 0.214 119 L C 2.357 179.307 176.870 0.133 0.000 1.120 119 L CA 1.321 56.247 54.840 0.144 0.000 0.799 119 L CB -1.384 40.741 42.059 0.110 0.000 0.925 119 L HN -0.106 nan 8.230 nan 0.000 0.446 120 A N -1.881 121.042 122.820 0.172 0.000 2.072 120 A HA -0.110 4.208 4.320 -0.003 0.000 0.216 120 A C 1.998 179.705 177.584 0.206 0.000 1.156 120 A CA 0.651 52.784 52.037 0.160 0.000 0.701 120 A CB -0.740 18.359 19.000 0.164 0.000 0.816 120 A HN 0.430 nan 8.150 nan 0.000 0.458 121 F N -0.118 119.884 119.950 0.087 0.000 2.512 121 F HA -0.038 4.487 4.527 -0.003 0.000 0.296 121 F C 2.012 177.868 175.800 0.092 0.000 1.110 121 F CA 0.329 58.383 58.000 0.090 0.000 1.446 121 F CB -0.528 38.539 39.000 0.112 0.000 1.092 121 F HN 0.272 nan 8.300 nan 0.000 0.554 122 C N -0.418 118.865 119.300 -0.028 0.000 2.422 122 C HA -0.125 4.333 4.460 -0.003 0.000 0.279 122 C C 2.835 177.820 174.990 -0.008 0.000 1.305 122 C CA 1.071 60.042 59.018 -0.079 0.000 1.757 122 C CB -1.277 26.479 27.740 0.027 0.000 1.962 122 C HN 0.357 nan 8.230 nan 0.000 0.499 123 V N 2.086 122.027 119.914 0.044 0.000 2.407 123 V HA -0.146 3.972 4.120 -0.003 0.000 0.248 123 V C -0.020 176.254 176.094 0.299 0.000 1.055 123 V CA 2.269 64.656 62.300 0.145 0.000 1.049 123 V CB -1.688 30.185 31.823 0.083 0.000 0.662 123 V HN 0.409 nan 8.190 nan 0.000 0.455 124 P HA -0.107 nan 4.420 nan 0.000 0.214 124 P C 1.871 179.147 177.300 -0.039 0.000 1.162 124 P CA 1.553 64.768 63.100 0.191 0.000 0.879 124 P CB -0.079 31.645 31.700 0.040 0.000 0.786 125 I N -1.769 118.636 120.570 -0.275 0.000 2.335 125 I HA -0.251 3.917 4.170 -0.003 0.000 0.251 125 I C 2.404 178.559 176.117 0.064 0.000 1.129 125 I CA 1.338 62.502 61.300 -0.227 0.000 1.402 125 I CB -0.662 37.141 38.000 -0.329 0.000 1.069 125 I HN -0.160 nan 8.210 nan 0.000 0.424 126 F N 1.097 121.045 119.950 -0.002 0.000 2.146 126 F HA -0.251 4.274 4.527 -0.003 0.000 0.298 126 F C 2.397 178.244 175.800 0.078 0.000 1.096 126 F CA 1.589 59.644 58.000 0.091 0.000 1.275 126 F CB -0.137 38.925 39.000 0.104 0.000 1.008 126 F HN -0.021 nan 8.300 nan 0.000 0.480 127 M N -0.530 119.101 119.600 0.050 0.000 2.319 127 M HA -0.081 4.397 4.480 -0.003 0.000 0.265 127 M C 1.807 177.988 176.300 -0.198 0.000 1.068 127 M CA 1.381 56.566 55.300 -0.193 0.000 1.118 127 M CB -1.146 31.145 32.600 -0.515 0.000 1.395 127 M HN 0.304 nan 8.290 nan 0.000 0.435 128 F N -0.607 119.207 119.950 -0.227 0.000 2.234 128 F HA -0.190 4.335 4.527 -0.003 0.000 0.299 128 F C 1.994 177.690 175.800 -0.173 0.000 1.087 128 F CA 1.425 59.354 58.000 -0.120 0.000 1.340 128 F CB -0.319 38.629 39.000 -0.086 0.000 1.031 128 F HN 0.199 nan 8.300 nan 0.000 0.500 129 C N -0.722 118.455 119.300 -0.204 0.000 2.450 129 C HA -0.077 4.381 4.460 -0.003 0.000 0.279 129 C C 2.786 177.275 174.990 -0.834 0.000 1.335 129 C CA 0.758 59.392 59.018 -0.640 0.000 1.749 129 C CB -1.132 26.134 27.740 -0.790 0.000 1.963 129 C HN 0.372 nan 8.230 nan 0.000 0.501 130 V N 1.103 120.718 119.914 -0.499 0.000 2.469 130 V HA -0.213 3.905 4.120 -0.003 0.000 0.251 130 V C 2.228 178.280 176.094 -0.070 0.000 1.064 130 V CA 1.859 64.046 62.300 -0.189 0.000 1.066 130 V CB -0.465 31.239 31.823 -0.198 0.000 0.667 130 V HN 0.581 nan 8.190 nan 0.000 0.461 131 L N -1.145 120.011 121.223 -0.111 0.000 2.221 131 L HA 0.031 4.369 4.340 -0.003 0.000 0.202 131 L C 2.211 179.063 176.870 -0.030 0.000 1.074 131 L CA 0.726 55.594 54.840 0.048 0.000 0.795 131 L CB -0.338 41.808 42.059 0.145 0.000 0.960 131 L HN 0.239 nan 8.230 nan 0.000 0.458 132 Q N -0.882 118.773 119.800 -0.243 0.000 2.319 132 Q HA 0.142 4.480 4.340 -0.003 0.000 0.202 132 Q C 1.177 177.203 176.000 0.043 0.000 0.896 132 Q CA 0.443 56.133 55.803 -0.188 0.000 0.942 132 Q CB 1.347 29.743 28.738 -0.570 0.000 1.083 132 Q HN 0.340 nan 8.270 nan 0.000 0.510 133 V N -2.005 117.877 119.914 -0.053 0.000 3.744 133 V HA 0.001 4.119 4.120 -0.003 0.000 0.183 133 V C 1.128 177.253 176.094 0.052 0.000 1.397 133 V CA 0.139 62.484 62.300 0.075 0.000 1.244 133 V CB -0.254 31.459 31.823 -0.182 0.000 1.227 133 V HN -0.002 nan 8.190 nan 0.000 0.569 134 F N 1.460 121.423 119.950 0.022 0.000 2.163 134 F HA 0.091 4.616 4.527 -0.003 0.000 0.297 134 F C 2.445 178.242 175.800 -0.004 0.000 1.094 134 F CA 1.723 59.718 58.000 -0.009 0.000 1.290 134 F CB -0.646 38.319 39.000 -0.059 0.000 1.017 134 F HN 0.038 nan 8.300 nan 0.000 0.483 135 R N 0.298 120.908 120.500 0.184 0.000 2.057 135 R HA -0.056 4.282 4.340 -0.003 0.000 0.229 135 R C -0.552 175.773 176.300 0.042 0.000 1.136 135 R CA 1.088 57.267 56.100 0.131 0.000 0.952 135 R CB -1.381 29.021 30.300 0.170 0.000 0.848 135 R HN 0.083 nan 8.270 nan 0.000 0.430 136 P HA -0.191 nan 4.420 nan 0.000 0.216 136 P C 1.191 178.370 177.300 -0.202 0.000 1.154 136 P CA 1.373 64.449 63.100 -0.040 0.000 0.865 136 P CB -0.041 31.647 31.700 -0.019 0.000 0.789 137 L N -1.707 119.379 121.223 -0.228 0.000 2.083 137 L HA -0.145 4.193 4.340 -0.003 0.000 0.209 137 L C 2.312 179.120 176.870 -0.104 0.000 1.083 137 L CA 1.215 55.923 54.840 -0.219 0.000 0.752 137 L CB -0.614 41.389 42.059 -0.094 0.000 0.899 137 L HN -0.031 nan 8.230 nan 0.000 0.433 138 L N -0.975 120.224 121.223 -0.039 0.000 2.478 138 L HA -0.100 4.238 4.340 -0.003 0.000 0.223 138 L C 1.768 178.587 176.870 -0.085 0.000 1.140 138 L CA 0.509 55.326 54.840 -0.038 0.000 0.842 138 L CB 0.076 42.153 42.059 0.030 0.000 0.953 138 L HN 0.317 nan 8.230 nan 0.000 0.452 139 L N -1.761 119.404 121.223 -0.097 0.000 2.638 139 L HA 0.284 4.622 4.340 -0.003 0.000 0.232 139 L C 1.457 178.309 176.870 -0.031 0.000 1.099 139 L CA 0.668 55.434 54.840 -0.124 0.000 0.883 139 L CB 0.443 42.283 42.059 -0.364 0.000 1.136 139 L HN 0.355 nan 8.230 nan 0.000 0.492 140 G N -0.310 108.454 108.800 -0.060 0.000 2.218 140 G HA2 -0.232 3.726 3.960 -0.003 0.000 0.216 140 G HA3 -0.232 3.726 3.960 -0.003 0.000 0.216 140 G C 0.245 175.068 174.900 -0.130 0.000 0.994 140 G CA 0.153 45.203 45.100 -0.084 0.000 0.637 140 G HN 0.252 nan 8.290 nan 0.000 0.505 141 S N -1.725 113.923 115.700 -0.087 0.000 2.569 141 S HA 0.561 5.029 4.470 -0.003 0.000 0.280 141 S C 0.304 174.784 174.600 -0.201 0.000 1.111 141 S CA -0.126 57.968 58.200 -0.177 0.000 0.887 141 S CB 0.754 63.860 63.200 -0.156 0.000 1.095 141 S HN 0.340 nan 8.310 nan 0.000 0.476 142 W N 2.076 123.361 121.300 -0.024 0.000 2.699 142 W HA 0.169 4.827 4.660 -0.003 0.000 0.249 142 W C 2.136 178.471 176.519 -0.305 0.000 1.280 142 W CA 0.144 57.449 57.345 -0.067 0.000 1.345 142 W CB -0.067 29.406 29.460 0.021 0.000 1.128 142 W HN 0.869 nan 8.180 nan 0.000 0.642 143 G N -0.868 107.850 108.800 -0.137 0.000 2.776 143 G HA2 -0.159 3.800 3.960 -0.003 0.000 0.209 143 G HA3 -0.159 3.800 3.960 -0.003 0.000 0.209 143 G C 0.984 175.674 174.900 -0.349 0.000 1.145 143 G CA 0.344 45.258 45.100 -0.309 0.000 0.791 143 G HN 0.353 nan 8.290 nan 0.000 0.530 144 H N -0.092 118.921 119.070 -0.095 0.000 2.539 144 H HA 0.375 4.929 4.556 -0.003 0.000 0.269 144 H C 1.652 177.019 175.328 0.065 0.000 0.980 144 H CA 0.276 56.311 56.048 -0.021 0.000 1.152 144 H CB 0.396 30.131 29.762 -0.044 0.000 1.407 144 H HN 0.370 nan 8.280 nan 0.000 0.564 145 A N 1.304 124.087 122.820 -0.062 0.000 2.313 145 A HA 0.367 4.685 4.320 -0.003 0.000 0.261 145 A C -0.029 177.120 177.584 -0.726 0.000 1.090 145 A CA -0.529 51.359 52.037 -0.247 0.000 0.807 145 A CB -0.226 18.687 19.000 -0.145 0.000 1.055 145 A HN 0.244 nan 8.150 nan 0.000 0.492 146 F N 0.251 119.455 119.950 -1.244 0.000 2.399 146 F HA 0.637 5.162 4.527 -0.003 0.000 0.342 146 F C -2.399 172.926 175.800 -0.790 0.000 1.106 146 F CA -3.089 53.874 58.000 -1.728 0.000 1.196 146 F CB 0.121 38.047 39.000 -1.789 0.000 1.163 146 F HN 0.265 nan 8.300 nan 0.000 0.547 147 P HA 0.118 nan 4.420 nan 0.000 0.281 147 P C -1.550 175.742 177.300 -0.014 0.000 1.249 147 P CA -0.260 62.662 63.100 -0.297 0.000 0.810 147 P CB 0.636 32.274 31.700 -0.103 0.000 1.008 148 Y N 0.822 121.245 120.300 0.204 0.000 2.714 148 Y HA 0.545 5.094 4.550 -0.003 0.000 0.333 148 Y C 1.338 177.319 175.900 0.135 0.000 1.220 148 Y CA -0.163 58.040 58.100 0.171 0.000 1.513 148 Y CB -0.251 38.255 38.460 0.076 0.000 1.435 148 Y HN 0.409 nan 8.280 nan 0.000 0.489 149 G N 0.759 109.748 108.800 0.315 0.000 2.612 149 G HA2 0.476 4.434 3.960 -0.003 0.000 0.298 149 G HA3 0.476 4.434 3.960 -0.003 0.000 0.298 149 G C 0.248 175.362 174.900 0.358 0.000 1.336 149 G CA -0.732 44.521 45.100 0.256 0.000 0.953 149 G HN 0.474 nan 8.290 nan 0.000 0.482 150 I N 0.272 121.022 120.570 0.300 0.000 2.163 150 I HA -0.083 4.085 4.170 -0.003 0.000 0.240 150 I C 2.302 178.654 176.117 0.393 0.000 1.081 150 I CA 1.150 62.668 61.300 0.363 0.000 1.353 150 I CB 0.016 38.203 38.000 0.313 0.000 1.054 150 I HN 0.345 nan 8.210 nan 0.000 0.407 151 L N -0.331 121.062 121.223 0.284 0.000 2.416 151 L HA -0.026 4.312 4.340 -0.003 0.000 0.216 151 L C 2.633 179.579 176.870 0.125 0.000 1.098 151 L CA 0.782 55.718 54.840 0.160 0.000 0.840 151 L CB -0.296 41.837 42.059 0.123 0.000 0.981 151 L HN 0.313 nan 8.230 nan 0.000 0.462 152 S N -0.584 115.231 115.700 0.191 0.000 2.387 152 S HA -0.216 4.252 4.470 -0.003 0.000 0.226 152 S C 2.111 176.840 174.600 0.215 0.000 1.026 152 S CA 0.925 59.229 58.200 0.173 0.000 0.972 152 S CB -0.573 62.727 63.200 0.168 0.000 0.814 152 S HN 0.618 nan 8.310 nan 0.000 0.477 153 H N 2.284 121.469 119.070 0.191 0.000 2.491 153 H HA 0.084 4.638 4.556 -0.003 0.000 0.290 153 H C 1.942 177.412 175.328 0.236 0.000 1.050 153 H CA 1.210 57.392 56.048 0.223 0.000 1.309 153 H CB -0.650 29.233 29.762 0.202 0.000 1.392 153 H HN 0.435 nan 8.280 nan 0.000 0.554 154 L N 0.789 121.806 121.223 -0.344 0.000 1.994 154 L HA -0.164 4.174 4.340 -0.003 0.000 0.208 154 L C 2.231 179.115 176.870 0.024 0.000 1.071 154 L CA 1.584 56.304 54.840 -0.199 0.000 0.745 154 L CB -0.558 41.394 42.059 -0.178 0.000 0.892 154 L HN 0.142 nan 8.230 nan 0.000 0.431 155 D N -0.695 119.749 120.400 0.075 0.000 2.182 155 D HA -0.229 4.409 4.640 -0.003 0.000 0.201 155 D C 1.673 178.070 176.300 0.162 0.000 0.986 155 D CA 1.054 55.116 54.000 0.104 0.000 0.847 155 D CB -0.192 40.669 40.800 0.102 0.000 0.942 155 D HN 0.441 nan 8.370 nan 0.000 0.467 156 W N 1.264 122.586 121.300 0.036 0.000 2.380 156 W HA -0.203 4.455 4.660 -0.003 0.000 0.317 156 W C 2.133 178.697 176.519 0.075 0.000 1.196 156 W CA 1.212 58.594 57.345 0.062 0.000 1.307 156 W CB -0.536 28.991 29.460 0.112 0.000 1.157 156 W HN -0.231 nan 8.180 nan 0.000 0.483 157 V N 1.869 121.926 119.914 0.237 0.000 2.370 157 V HA -0.417 3.701 4.120 -0.003 0.000 0.252 157 V C 2.256 178.207 176.094 -0.238 0.000 1.068 157 V CA 2.401 64.651 62.300 -0.083 0.000 1.061 157 V CB -1.437 30.397 31.823 0.018 0.000 0.656 157 V HN 0.384 nan 8.190 nan 0.000 0.455 158 N N 0.654 119.305 118.700 -0.080 0.000 2.080 158 N HA -0.135 4.603 4.740 -0.003 0.000 0.189 158 N C 1.637 177.178 175.510 0.052 0.000 1.036 158 N CA 1.657 54.710 53.050 0.005 0.000 0.846 158 N CB -0.414 38.123 38.487 0.083 0.000 1.015 158 N HN 0.463 nan 8.380 nan 0.000 0.423 159 N N -0.052 118.649 118.700 0.000 0.000 2.244 159 N HA -0.146 4.592 4.740 -0.003 0.000 0.183 159 N C 1.511 176.999 175.510 -0.038 0.000 1.016 159 N CA 0.464 53.514 53.050 0.000 0.000 0.866 159 N CB -0.472 37.995 38.487 -0.033 0.000 0.980 159 N HN 0.236 nan 8.380 nan 0.000 0.430 160 F N 2.080 121.742 119.950 -0.480 0.000 2.069 160 F HA -0.052 4.473 4.527 -0.003 0.000 0.298 160 F C 2.341 177.918 175.800 -0.372 0.000 1.113 160 F CA 1.419 59.070 58.000 -0.582 0.000 1.214 160 F CB -1.081 37.217 39.000 -1.169 0.000 0.978 160 F HN -0.022 nan 8.300 nan 0.000 0.474 161 G N -1.664 106.840 108.800 -0.493 0.000 2.402 161 G HA2 -0.299 3.659 3.960 -0.003 0.000 0.216 161 G HA3 -0.299 3.659 3.960 -0.003 0.000 0.216 161 G C 1.295 176.155 174.900 -0.066 0.000 1.162 161 G CA 0.674 45.423 45.100 -0.585 0.000 0.777 161 G HN 0.442 nan 8.290 nan 0.000 0.539 162 Y N 0.631 120.959 120.300 0.046 0.000 2.529 162 Y HA 0.169 4.717 4.550 -0.003 0.000 0.290 162 Y C 2.823 178.775 175.900 0.086 0.000 1.177 162 Y CA 0.206 58.362 58.100 0.092 0.000 1.305 162 Y CB 0.181 38.661 38.460 0.033 0.000 1.047 162 Y HN 0.245 nan 8.280 nan 0.000 0.522 163 Q N -1.154 118.771 119.800 0.209 0.000 2.291 163 Q HA -0.150 4.188 4.340 -0.003 0.000 0.205 163 Q C 0.087 175.956 176.000 -0.219 0.000 0.970 163 Q CA 1.153 56.947 55.803 -0.015 0.000 0.876 163 Q CB 0.047 28.743 28.738 -0.070 0.000 0.935 163 Q HN 0.578 nan 8.270 nan 0.000 0.455 164 Y N -0.810 119.623 120.300 0.222 0.000 2.734 164 Y HA 0.235 4.784 4.550 -0.003 0.000 0.278 164 Y C 0.732 176.764 175.900 0.219 0.000 1.108 164 Y CA -0.245 57.973 58.100 0.197 0.000 1.211 164 Y CB 0.140 38.742 38.460 0.237 0.000 1.182 164 Y HN 0.004 nan 8.280 nan 0.000 0.547 165 L N -1.565 119.828 121.223 0.283 0.000 3.417 165 L HA -0.428 3.910 4.340 -0.003 0.000 0.368 165 L C 0.281 177.312 176.870 0.268 0.000 0.810 165 L CA 1.710 56.704 54.840 0.257 0.000 3.108 165 L CB -0.803 41.359 42.059 0.173 0.000 0.687 165 L HN 0.415 nan 8.230 nan 0.000 0.756 166 N N -1.209 117.638 118.700 0.244 0.000 2.793 166 N HA 0.068 4.806 4.740 -0.003 0.000 0.251 166 N C -0.114 175.573 175.510 0.295 0.000 1.308 166 N CA -0.362 52.808 53.050 0.199 0.000 0.781 166 N CB 0.534 39.129 38.487 0.180 0.000 1.439 166 N HN 0.403 nan 8.380 nan 0.000 0.562 167 W N 2.699 123.922 121.300 -0.128 0.000 2.421 167 W HA -0.117 4.541 4.660 -0.003 0.000 0.270 167 W C 0.536 176.939 176.519 -0.193 0.000 1.233 167 W CA 1.307 58.522 57.345 -0.216 0.000 1.226 167 W CB 0.198 29.332 29.460 -0.544 0.000 1.121 167 W HN 0.730 nan 8.180 nan 0.000 0.579 168 H N -1.781 117.425 119.070 0.227 0.000 2.456 168 H HA -0.197 4.357 4.556 -0.003 0.000 0.296 168 H C 1.629 176.986 175.328 0.048 0.000 1.079 168 H CA 2.133 58.294 56.048 0.188 0.000 1.322 168 H CB -0.475 29.380 29.762 0.155 0.000 1.388 168 H HN 0.075 nan 8.280 nan 0.000 0.538 169 Y N 0.638 121.005 120.300 0.111 0.000 2.439 169 Y HA -0.105 4.443 4.550 -0.003 0.000 0.292 169 Y C 1.276 177.213 175.900 0.061 0.000 1.130 169 Y CA 0.149 58.330 58.100 0.136 0.000 1.254 169 Y CB -0.316 38.314 38.460 0.283 0.000 1.000 169 Y HN 0.183 nan 8.280 nan 0.000 0.554 170 N N 2.497 120.976 118.700 -0.369 0.000 2.301 170 N HA -0.097 4.641 4.740 -0.003 0.000 0.267 170 N C -1.733 173.323 175.510 -0.757 0.000 1.304 170 N CA -0.494 51.744 53.050 -1.353 0.000 0.851 170 N CB 0.942 38.116 38.487 -2.188 0.000 1.070 170 N HN 0.094 nan 8.380 nan 0.000 0.483 171 P HA 0.008 nan 4.420 nan 0.000 0.221 171 P C 1.152 178.211 177.300 -0.402 0.000 1.155 171 P CA 0.826 63.675 63.100 -0.419 0.000 0.812 171 P CB 0.074 31.368 31.700 -0.677 0.000 0.801 172 G N -0.464 107.996 108.800 -0.566 0.000 2.402 172 G HA2 -0.264 3.695 3.960 -0.003 0.000 0.216 172 G HA3 -0.264 3.695 3.960 -0.003 0.000 0.216 172 G C 1.737 176.514 174.900 -0.205 0.000 1.162 172 G CA 0.610 45.515 45.100 -0.326 0.000 0.777 172 G HN 0.319 nan 8.290 nan 0.000 0.539 173 H N 0.149 118.948 119.070 -0.450 0.000 2.293 173 H HA -0.035 4.519 4.556 -0.003 0.000 0.300 173 H C 2.726 177.945 175.328 -0.182 0.000 1.082 173 H CA 1.571 57.446 56.048 -0.289 0.000 1.308 173 H CB -0.025 29.452 29.762 -0.474 0.000 1.375 173 H HN 0.284 nan 8.280 nan 0.000 0.495 174 M N -0.111 119.365 119.600 -0.207 0.000 2.089 174 M HA -0.245 4.233 4.480 -0.003 0.000 0.257 174 M C 2.822 179.020 176.300 -0.170 0.000 1.071 174 M CA 1.909 57.094 55.300 -0.191 0.000 1.096 174 M CB -0.322 32.212 32.600 -0.111 0.000 1.330 174 M HN 0.194 nan 8.290 nan 0.000 0.403 175 S N -0.425 115.212 115.700 -0.104 0.000 2.365 175 S HA -0.238 4.230 4.470 -0.003 0.000 0.221 175 S C 2.076 176.718 174.600 0.071 0.000 1.037 175 S CA 2.286 60.489 58.200 0.004 0.000 1.060 175 S CB -0.557 62.665 63.200 0.036 0.000 0.974 175 S HN 0.515 nan 8.310 nan 0.000 0.427 176 S N -0.203 115.501 115.700 0.008 0.000 2.370 176 S HA -0.093 4.375 4.470 -0.003 0.000 0.226 176 S C 1.853 176.398 174.600 -0.093 0.000 1.033 176 S CA 1.642 59.858 58.200 0.027 0.000 1.011 176 S CB -0.639 62.587 63.200 0.044 0.000 0.852 176 S HN 0.452 nan 8.310 nan 0.000 0.457 177 V N 1.210 120.934 119.914 -0.316 0.000 2.427 177 V HA -0.091 4.027 4.120 -0.003 0.000 0.248 177 V C 2.577 178.301 176.094 -0.617 0.000 1.051 177 V CA 1.983 63.957 62.300 -0.544 0.000 1.048 177 V CB -1.016 30.401 31.823 -0.676 0.000 0.666 177 V HN 0.447 nan 8.190 nan 0.000 0.456 178 S N -0.111 115.364 115.700 -0.374 0.000 2.368 178 S HA -0.116 4.352 4.470 -0.003 0.000 0.225 178 S C 1.764 176.228 174.600 -0.227 0.000 1.030 178 S CA 1.492 59.514 58.200 -0.297 0.000 0.999 178 S CB -0.441 62.597 63.200 -0.269 0.000 0.844 178 S HN 0.524 nan 8.310 nan 0.000 0.459 179 F N 1.229 121.089 119.950 -0.150 0.000 2.216 179 F HA -0.029 4.496 4.527 -0.003 0.000 0.300 179 F C 1.994 177.739 175.800 -0.091 0.000 1.085 179 F CA 0.421 58.358 58.000 -0.105 0.000 1.326 179 F CB -0.434 38.484 39.000 -0.136 0.000 1.027 179 F HN 0.176 nan 8.300 nan 0.000 0.497 180 L N -0.811 120.424 121.223 0.020 0.000 2.027 180 L HA -0.159 4.179 4.340 -0.003 0.000 0.206 180 L C 2.098 179.057 176.870 0.148 0.000 1.074 180 L CA 1.852 56.702 54.840 0.016 0.000 0.745 180 L CB -1.137 40.874 42.059 -0.080 0.000 0.898 180 L HN -0.044 nan 8.230 nan 0.000 0.433 181 F N -0.917 119.034 119.950 0.002 0.000 2.134 181 F HA -0.125 4.400 4.527 -0.003 0.000 0.299 181 F C 2.775 178.566 175.800 -0.015 0.000 1.097 181 F CA 1.349 59.342 58.000 -0.012 0.000 1.264 181 F CB -1.489 37.489 39.000 -0.037 0.000 1.001 181 F HN 0.020 nan 8.300 nan 0.000 0.479 182 V N 0.376 120.387 119.914 0.161 0.000 2.548 182 V HA -0.204 3.914 4.120 -0.003 0.000 0.249 182 V C 2.258 178.399 176.094 0.078 0.000 1.055 182 V CA 1.904 64.246 62.300 0.070 0.000 1.065 182 V CB -0.455 31.349 31.823 -0.032 0.000 0.681 182 V HN 0.428 nan 8.190 nan 0.000 0.462 183 N N 0.152 118.913 118.700 0.102 0.000 2.216 183 N HA -0.106 4.632 4.740 -0.003 0.000 0.183 183 N C 1.866 177.424 175.510 0.081 0.000 1.017 183 N CA 1.439 54.543 53.050 0.091 0.000 0.861 183 N CB 0.024 38.562 38.487 0.085 0.000 0.986 183 N HN 0.500 nan 8.380 nan 0.000 0.428 184 A N 1.760 124.640 122.820 0.099 0.000 1.902 184 A HA -0.117 4.201 4.320 -0.003 0.000 0.217 184 A C 2.278 179.906 177.584 0.075 0.000 1.181 184 A CA 1.057 53.149 52.037 0.092 0.000 0.623 184 A CB -0.626 18.445 19.000 0.117 0.000 0.818 184 A HN 0.394 nan 8.150 nan 0.000 0.443 185 M N -0.103 119.542 119.600 0.074 0.000 2.117 185 M HA -0.129 4.349 4.480 -0.003 0.000 0.262 185 M C 2.216 178.549 176.300 0.055 0.000 1.065 185 M CA 1.887 57.219 55.300 0.054 0.000 1.114 185 M CB -0.649 31.977 32.600 0.044 0.000 1.361 185 M HN 0.425 nan 8.290 nan 0.000 0.408 186 A N 0.024 122.874 122.820 0.051 0.000 2.015 186 A HA -0.121 4.197 4.320 -0.003 0.000 0.219 186 A C 1.943 179.564 177.584 0.062 0.000 1.163 186 A CA 0.990 53.049 52.037 0.035 0.000 0.646 186 A CB -0.632 18.381 19.000 0.021 0.000 0.806 186 A HN 0.518 nan 8.150 nan 0.000 0.448 187 L N -0.252 121.015 121.223 0.074 0.000 2.049 187 L HA 0.134 4.472 4.340 -0.003 0.000 0.203 187 L C 2.446 179.380 176.870 0.107 0.000 1.074 187 L CA 2.122 57.021 54.840 0.099 0.000 0.749 187 L CB -1.185 40.924 42.059 0.084 0.000 0.907 187 L HN 0.288 nan 8.230 nan 0.000 0.439 188 G N -0.449 108.400 108.800 0.082 0.000 2.462 188 G HA2 -0.242 3.716 3.960 -0.003 0.000 0.220 188 G HA3 -0.242 3.716 3.960 -0.003 0.000 0.220 188 G C 1.569 176.524 174.900 0.091 0.000 1.121 188 G CA 1.211 46.353 45.100 0.070 0.000 0.758 188 G HN 0.427 nan 8.290 nan 0.000 0.559 189 L N -0.755 120.548 121.223 0.133 0.000 2.005 189 L HA -0.040 4.298 4.340 -0.003 0.000 0.207 189 L C 2.620 179.631 176.870 0.235 0.000 1.072 189 L CA 1.560 56.536 54.840 0.227 0.000 0.744 189 L CB -0.556 41.632 42.059 0.214 0.000 0.895 189 L HN 0.266 nan 8.230 nan 0.000 0.433 190 H N -0.021 119.096 119.070 0.078 0.000 2.363 190 H HA -0.058 4.496 4.556 -0.003 0.000 0.301 190 H C 2.065 177.413 175.328 0.034 0.000 1.074 190 H CA 1.437 57.508 56.048 0.039 0.000 1.354 190 H CB -0.350 29.379 29.762 -0.055 0.000 1.397 190 H HN 0.190 nan 8.280 nan 0.000 0.516 191 G N -0.512 108.251 108.800 -0.062 0.000 2.459 191 G HA2 -0.261 3.697 3.960 -0.003 0.000 0.217 191 G HA3 -0.261 3.697 3.960 -0.003 0.000 0.217 191 G C 1.984 176.817 174.900 -0.111 0.000 1.183 191 G CA 0.728 45.763 45.100 -0.108 0.000 0.776 191 G HN 0.589 nan 8.290 nan 0.000 0.552 192 G N 0.565 109.334 108.800 -0.052 0.000 2.422 192 G HA2 -0.121 3.837 3.960 -0.003 0.000 0.218 192 G HA3 -0.121 3.837 3.960 -0.003 0.000 0.218 192 G C 1.742 176.563 174.900 -0.132 0.000 1.146 192 G CA 1.095 46.154 45.100 -0.069 0.000 0.769 192 G HN 0.413 nan 8.290 nan 0.000 0.547 193 L N 0.764 121.917 121.223 -0.116 0.000 2.056 193 L HA 0.081 4.419 4.340 -0.003 0.000 0.207 193 L C 2.494 179.265 176.870 -0.165 0.000 1.078 193 L CA 1.212 55.948 54.840 -0.174 0.000 0.749 193 L CB -0.415 41.646 42.059 0.002 0.000 0.901 193 L HN 0.091 nan 8.230 nan 0.000 0.433 194 I N -0.645 119.811 120.570 -0.190 0.000 2.252 194 I HA -0.260 3.908 4.170 -0.003 0.000 0.245 194 I C 2.560 178.600 176.117 -0.128 0.000 1.102 194 I CA 1.243 62.441 61.300 -0.170 0.000 1.385 194 I CB -1.056 36.793 38.000 -0.251 0.000 1.064 194 I HN 0.299 nan 8.210 nan 0.000 0.414 195 L N 0.687 121.834 121.223 -0.127 0.000 2.056 195 L HA -0.190 4.148 4.340 -0.003 0.000 0.207 195 L C 2.669 179.475 176.870 -0.107 0.000 1.078 195 L CA 1.695 56.476 54.840 -0.098 0.000 0.749 195 L CB -0.611 41.400 42.059 -0.081 0.000 0.901 195 L HN 0.319 nan 8.230 nan 0.000 0.433 196 S N -1.272 114.343 115.700 -0.141 0.000 2.474 196 S HA -0.071 4.397 4.470 -0.003 0.000 0.235 196 S C 1.700 176.210 174.600 -0.151 0.000 0.997 196 S CA 0.693 58.796 58.200 -0.161 0.000 0.949 196 S CB -0.309 62.743 63.200 -0.246 0.000 0.766 196 S HN 0.192 nan 8.310 nan 0.000 0.517 197 V N 1.097 120.928 119.914 -0.138 0.000 2.825 197 V HA 0.256 4.374 4.120 -0.003 0.000 0.246 197 V C 2.759 178.788 176.094 -0.108 0.000 1.068 197 V CA 1.204 63.431 62.300 -0.121 0.000 1.088 197 V CB -0.624 31.142 31.823 -0.094 0.000 0.733 197 V HN 0.620 nan 8.190 nan 0.000 0.468 198 A N -0.432 122.334 122.820 -0.090 0.000 2.095 198 A HA 0.118 4.436 4.320 -0.003 0.000 0.212 198 A C 1.111 178.655 177.584 -0.067 0.000 1.162 198 A CA 0.471 52.464 52.037 -0.073 0.000 0.753 198 A CB -0.080 18.884 19.000 -0.060 0.000 0.840 198 A HN 0.561 nan 8.150 nan 0.000 0.468 199 N N 0.465 119.123 118.700 -0.070 0.000 2.757 199 N HA 0.150 4.888 4.740 -0.003 0.000 0.296 199 N C -2.081 173.392 175.510 -0.061 0.000 1.874 199 N CA -0.891 52.125 53.050 -0.058 0.000 0.885 199 N CB 1.104 39.561 38.487 -0.050 0.000 1.242 199 N HN 0.279 nan 8.380 nan 0.000 0.488 200 P HA 0.004 nan 4.420 nan 0.000 0.216 200 P C 0.751 178.023 177.300 -0.046 0.000 1.153 200 P CA 1.210 64.272 63.100 -0.064 0.000 0.848 200 P CB 0.589 32.247 31.700 -0.070 0.000 0.787 201 G N -1.462 107.315 108.800 -0.039 0.000 2.339 201 G HA2 0.169 4.127 3.960 -0.003 0.000 0.381 201 G HA3 0.169 4.127 3.960 -0.003 0.000 0.381 201 G C -1.270 173.616 174.900 -0.025 0.000 1.400 201 G CA -0.180 44.903 45.100 -0.029 0.000 1.002 201 G HN 0.163 nan 8.290 nan 0.000 0.633 202 D N -1.426 118.962 120.400 -0.019 0.000 3.215 202 D HA -0.166 4.472 4.640 -0.003 0.000 0.194 202 D C 1.719 178.009 176.300 -0.017 0.000 1.369 202 D CA 2.735 56.725 54.000 -0.016 0.000 1.068 202 D CB -1.095 39.697 40.800 -0.013 0.000 0.604 202 D HN 1.725 nan 8.370 nan 0.000 0.683 203 G N 0.410 109.201 108.800 -0.015 0.000 3.678 203 G HA2 0.254 4.212 3.960 -0.003 0.000 0.287 203 G HA3 0.254 4.212 3.960 -0.003 0.000 0.287 203 G C -0.531 174.357 174.900 -0.020 0.000 1.280 203 G CA -0.121 44.969 45.100 -0.017 0.000 1.118 203 G HN 0.212 nan 8.290 nan 0.000 0.563 204 D N 0.985 121.371 120.400 -0.025 0.000 2.341 204 D HA 0.190 4.828 4.640 -0.003 0.000 0.245 204 D C 0.527 176.803 176.300 -0.042 0.000 1.106 204 D CA 0.208 54.189 54.000 -0.031 0.000 0.905 204 D CB 1.396 42.176 40.800 -0.033 0.000 1.202 204 D HN 0.135 nan 8.370 nan 0.000 0.426 205 K N 0.469 120.841 120.400 -0.047 0.000 2.295 205 K HA 0.222 4.540 4.320 -0.003 0.000 0.270 205 K C 0.010 176.556 176.600 -0.090 0.000 1.011 205 K CA -0.669 55.583 56.287 -0.059 0.000 0.953 205 K CB 0.840 33.307 32.500 -0.054 0.000 0.956 205 K HN 0.142 nan 8.250 nan 0.000 0.477 206 V N 3.224 123.085 119.914 -0.088 0.000 3.032 206 V HA -0.072 4.046 4.120 -0.003 0.000 0.307 206 V C 0.657 176.643 176.094 -0.181 0.000 1.097 206 V CA 0.427 62.659 62.300 -0.113 0.000 1.191 206 V CB 0.373 32.146 31.823 -0.083 0.000 0.964 206 V HN 0.669 nan 8.190 nan 0.000 0.494 207 K N 1.394 121.644 120.400 -0.249 0.000 2.303 207 K HA 0.609 4.927 4.320 -0.003 0.000 0.233 207 K C 0.087 176.541 176.600 -0.243 0.000 1.046 207 K CA -0.482 55.526 56.287 -0.465 0.000 0.895 207 K CB 1.524 33.525 32.500 -0.832 0.000 1.220 207 K HN 0.877 nan 8.250 nan 0.000 0.470 208 T N -3.422 111.039 114.554 -0.154 0.000 2.889 208 T HA 0.496 4.844 4.350 -0.003 0.000 0.278 208 T C 1.241 175.998 174.700 0.094 0.000 0.995 208 T CA -0.210 61.914 62.100 0.040 0.000 0.966 208 T CB 1.125 70.067 68.868 0.124 0.000 1.237 208 T HN 0.379 nan 8.240 nan 0.000 0.591 209 A N -0.101 122.765 122.820 0.077 0.000 2.019 209 A HA -0.000 4.318 4.320 -0.003 0.000 0.219 209 A C 2.041 179.678 177.584 0.089 0.000 1.164 209 A CA 1.521 53.603 52.037 0.075 0.000 0.644 209 A CB -1.084 17.949 19.000 0.055 0.000 0.805 209 A HN 0.903 nan 8.150 nan 0.000 0.449 210 E N -0.874 119.386 120.200 0.101 0.000 2.204 210 E HA -0.117 4.231 4.350 -0.003 0.000 0.194 210 E C 1.690 178.311 176.600 0.034 0.000 0.989 210 E CA 1.215 57.648 56.400 0.056 0.000 0.824 210 E CB -0.314 29.402 29.700 0.026 0.000 0.756 210 E HN 0.798 nan 8.360 nan 0.000 0.477 211 H N 0.495 119.571 119.070 0.011 0.000 2.357 211 H HA -0.020 4.534 4.556 -0.003 0.000 0.301 211 H C 1.730 177.066 175.328 0.014 0.000 1.082 211 H CA 1.511 57.564 56.048 0.008 0.000 1.342 211 H CB 0.090 29.846 29.762 -0.012 0.000 1.389 211 H HN 0.197 nan 8.280 nan 0.000 0.511 212 E N 0.358 120.640 120.200 0.135 0.000 2.021 212 E HA -0.216 4.132 4.350 -0.003 0.000 0.200 212 E C 1.915 178.589 176.600 0.123 0.000 1.015 212 E CA 1.284 57.737 56.400 0.087 0.000 0.824 212 E CB -0.079 29.680 29.700 0.099 0.000 0.762 212 E HN 0.454 nan 8.360 nan 0.000 0.454 213 N N 0.569 119.333 118.700 0.106 0.000 2.149 213 N HA -0.189 4.549 4.740 -0.003 0.000 0.188 213 N C 1.889 177.443 175.510 0.073 0.000 1.019 213 N CA 1.065 54.170 53.050 0.092 0.000 0.857 213 N CB -0.235 38.277 38.487 0.042 0.000 0.997 213 N HN 0.124 nan 8.380 nan 0.000 0.426 214 Q N 0.100 119.924 119.800 0.039 0.000 2.119 214 Q HA -0.112 4.226 4.340 -0.003 0.000 0.201 214 Q C 1.897 177.906 176.000 0.015 0.000 0.972 214 Q CA 1.162 56.967 55.803 0.002 0.000 0.847 214 Q CB -0.521 28.181 28.738 -0.061 0.000 0.903 214 Q HN 0.472 nan 8.270 nan 0.000 0.433 215 Y N -0.507 119.733 120.300 -0.100 0.000 2.070 215 Y HA -0.253 4.296 4.550 -0.003 0.000 0.280 215 Y C 1.463 177.261 175.900 -0.171 0.000 1.148 215 Y CA 2.050 60.037 58.100 -0.189 0.000 1.125 215 Y CB -0.393 37.867 38.460 -0.334 0.000 0.975 215 Y HN 0.180 nan 8.280 nan 0.000 0.492 216 F N 0.042 120.042 119.950 0.083 0.000 2.407 216 F HA -0.006 4.519 4.527 -0.003 0.000 0.299 216 F C 2.400 178.158 175.800 -0.069 0.000 1.097 216 F CA 1.064 59.054 58.000 -0.015 0.000 1.422 216 F CB -0.535 38.498 39.000 0.054 0.000 1.067 216 F HN -0.044 nan 8.300 nan 0.000 0.539 217 R N 0.249 120.809 120.500 0.100 0.000 2.062 217 R HA -0.129 4.209 4.340 -0.003 0.000 0.231 217 R C 1.957 178.257 176.300 -0.001 0.000 1.136 217 R CA 1.635 57.765 56.100 0.051 0.000 0.948 217 R CB -0.435 29.883 30.300 0.030 0.000 0.845 217 R HN 0.114 nan 8.270 nan 0.000 0.430 218 D N -0.113 120.247 120.400 -0.067 0.000 2.087 218 D HA -0.160 4.478 4.640 -0.003 0.000 0.192 218 D C 1.965 178.185 176.300 -0.133 0.000 0.993 218 D CA 1.429 55.364 54.000 -0.109 0.000 0.828 218 D CB -0.386 40.319 40.800 -0.159 0.000 0.968 218 D HN 0.006 nan 8.370 nan 0.000 0.448 219 V N 0.676 120.446 119.914 -0.240 0.000 2.261 219 V HA -0.168 3.950 4.120 -0.003 0.000 0.246 219 V C 2.317 178.383 176.094 -0.046 0.000 1.047 219 V CA 1.965 64.137 62.300 -0.212 0.000 1.015 219 V CB -0.336 31.257 31.823 -0.383 0.000 0.642 219 V HN 0.227 nan 8.190 nan 0.000 0.446 220 V N -2.907 117.031 119.914 0.039 0.000 3.477 220 V HA 0.684 4.802 4.120 -0.003 0.000 0.297 220 V C 1.310 177.456 176.094 0.086 0.000 1.433 220 V CA 0.629 62.975 62.300 0.076 0.000 1.052 220 V CB -0.159 31.737 31.823 0.121 0.000 0.895 220 V HN 0.752 nan 8.190 nan 0.000 0.438 221 G N -0.259 108.589 108.800 0.079 0.000 2.159 221 G HA2 -0.318 3.640 3.960 -0.003 0.000 0.256 221 G HA3 -0.318 3.640 3.960 -0.003 0.000 0.256 221 G C -0.293 174.721 174.900 0.190 0.000 0.977 221 G CA 0.715 45.871 45.100 0.094 0.000 0.652 221 G HN 1.400 nan 8.290 nan 0.000 0.531 222 Y N -0.111 120.208 120.300 0.032 0.000 2.521 222 Y HA 0.588 5.136 4.550 -0.003 0.000 0.328 222 Y C -0.949 174.983 175.900 0.053 0.000 1.151 222 Y CA -0.750 57.365 58.100 0.026 0.000 1.054 222 Y CB 1.580 40.036 38.460 -0.007 0.000 1.338 222 Y HN 0.603 nan 8.280 nan 0.000 0.453 223 S N 6.701 121.960 115.700 -0.735 0.000 2.605 223 S HA 0.428 4.896 4.470 -0.003 0.000 0.308 223 S C 0.379 174.466 174.600 -0.855 0.000 1.113 223 S CA -0.620 57.259 58.200 -0.535 0.000 1.049 223 S CB 0.853 63.973 63.200 -0.134 0.000 1.001 223 S HN 0.878 nan 8.310 nan 0.000 0.480 224 I N 4.452 124.657 120.570 -0.609 0.000 2.286 224 I HA 0.258 4.426 4.170 -0.003 0.000 0.245 224 I C 0.981 176.992 176.117 -0.177 0.000 1.104 224 I CA 1.573 62.642 61.300 -0.385 0.000 1.397 224 I CB -0.070 37.822 38.000 -0.181 0.000 1.072 224 I HN 0.973 nan 8.210 nan 0.000 0.417 225 G N -1.278 107.458 108.800 -0.108 0.000 2.592 225 G HA2 0.067 4.025 3.960 -0.003 0.000 0.685 225 G HA3 0.067 4.025 3.960 -0.003 0.000 0.685 225 G C 0.205 175.119 174.900 0.023 0.000 1.278 225 G CA -0.348 44.737 45.100 -0.025 0.000 0.822 225 G HN 0.405 nan 8.290 nan 0.000 0.652 226 A N 0.914 123.775 122.820 0.068 0.000 1.848 226 A HA 0.025 4.343 4.320 -0.003 0.000 0.217 226 A C 2.632 180.321 177.584 0.176 0.000 1.220 226 A CA 3.041 55.160 52.037 0.137 0.000 0.645 226 A CB -0.697 18.377 19.000 0.124 0.000 0.842 226 A HN 1.956 nan 8.150 nan 0.000 0.451 227 L N 0.360 121.651 121.223 0.115 0.000 2.081 227 L HA -0.167 4.171 4.340 -0.003 0.000 0.212 227 L C 2.599 179.527 176.870 0.097 0.000 1.080 227 L CA 2.741 57.641 54.840 0.101 0.000 0.754 227 L CB -0.639 41.439 42.059 0.031 0.000 0.893 227 L HN 0.418 nan 8.230 nan 0.000 0.433 228 S N -0.370 115.355 115.700 0.043 0.000 2.348 228 S HA -0.209 4.259 4.470 -0.003 0.000 0.221 228 S C 1.946 176.526 174.600 -0.033 0.000 1.033 228 S CA 1.460 59.662 58.200 0.004 0.000 1.010 228 S CB -0.737 62.456 63.200 -0.011 0.000 0.891 228 S HN 0.483 nan 8.310 nan 0.000 0.442 229 I N 2.140 122.650 120.570 -0.099 0.000 2.315 229 I HA -0.266 3.902 4.170 -0.003 0.000 0.251 229 I C 1.891 177.813 176.117 -0.325 0.000 1.125 229 I CA 1.647 62.801 61.300 -0.243 0.000 1.392 229 I CB -0.406 37.378 38.000 -0.360 0.000 1.065 229 I HN 0.272 nan 8.210 nan 0.000 0.424 230 H N -0.660 118.304 119.070 -0.177 0.000 2.395 230 H HA -0.032 4.522 4.556 -0.003 0.000 0.299 230 H C 2.339 177.634 175.328 -0.055 0.000 1.070 230 H CA 1.536 57.501 56.048 -0.139 0.000 1.356 230 H CB -0.180 29.513 29.762 -0.115 0.000 1.401 230 H HN 0.258 nan 8.280 nan 0.000 0.524 231 R N 0.311 120.851 120.500 0.068 0.000 2.115 231 R HA -0.099 4.239 4.340 -0.003 0.000 0.226 231 R C 1.849 178.188 176.300 0.066 0.000 1.100 231 R CA 0.714 56.850 56.100 0.060 0.000 0.980 231 R CB -0.158 30.160 30.300 0.031 0.000 0.875 231 R HN 0.235 nan 8.270 nan 0.000 0.445 232 L N 0.308 121.541 121.223 0.016 0.000 2.027 232 L HA 0.004 4.342 4.340 -0.003 0.000 0.206 232 L C 2.137 179.081 176.870 0.124 0.000 1.074 232 L CA 2.275 57.141 54.840 0.045 0.000 0.745 232 L CB -1.069 40.978 42.059 -0.020 0.000 0.898 232 L HN 0.246 nan 8.230 nan 0.000 0.433 233 G N -0.281 108.538 108.800 0.031 0.000 2.545 233 G HA2 -0.342 3.616 3.960 -0.003 0.000 0.217 233 G HA3 -0.342 3.616 3.960 -0.003 0.000 0.217 233 G C 1.587 176.540 174.900 0.088 0.000 1.218 233 G CA 1.075 46.199 45.100 0.040 0.000 0.787 233 G HN 0.427 nan 8.290 nan 0.000 0.571 234 L N -0.178 121.102 121.223 0.095 0.000 2.089 234 L HA -0.084 4.254 4.340 -0.003 0.000 0.213 234 L C 2.419 179.353 176.870 0.107 0.000 1.079 234 L CA 2.107 57.007 54.840 0.100 0.000 0.758 234 L CB -0.665 41.468 42.059 0.124 0.000 0.891 234 L HN 0.279 nan 8.230 nan 0.000 0.433 235 F N -0.855 119.099 119.950 0.008 0.000 2.098 235 F HA -0.118 4.407 4.527 -0.003 0.000 0.294 235 F C 2.114 177.907 175.800 -0.012 0.000 1.107 235 F CA 1.599 59.595 58.000 -0.006 0.000 1.234 235 F CB -0.292 38.722 39.000 0.024 0.000 1.002 235 F HN 0.012 nan 8.300 nan 0.000 0.472 236 L N 0.328 121.704 121.223 0.254 0.000 2.013 236 L HA -0.279 4.059 4.340 -0.003 0.000 0.212 236 L C 2.826 179.710 176.870 0.023 0.000 1.073 236 L CA 1.413 56.402 54.840 0.249 0.000 0.753 236 L CB -1.253 40.963 42.059 0.262 0.000 0.890 236 L HN 0.325 nan 8.230 nan 0.000 0.432 237 A N -0.731 122.075 122.820 -0.023 0.000 1.858 237 A HA -0.223 4.096 4.320 -0.003 0.000 0.216 237 A C 2.493 179.928 177.584 -0.248 0.000 1.190 237 A CA 2.228 54.202 52.037 -0.105 0.000 0.617 237 A CB -0.804 18.165 19.000 -0.053 0.000 0.827 237 A HN 0.385 nan 8.150 nan 0.000 0.443 238 S N 0.335 115.888 115.700 -0.245 0.000 2.370 238 S HA -0.189 4.279 4.470 -0.003 0.000 0.226 238 S C 1.583 175.932 174.600 -0.418 0.000 1.033 238 S CA 1.714 59.746 58.200 -0.280 0.000 1.011 238 S CB -0.629 62.446 63.200 -0.208 0.000 0.852 238 S HN 0.750 nan 8.310 nan 0.000 0.457 239 N N 0.773 119.049 118.700 -0.706 0.000 2.609 239 N HA 0.135 4.873 4.740 -0.003 0.000 0.190 239 N C 1.179 176.225 175.510 -0.774 0.000 1.157 239 N CA 0.201 52.642 53.050 -1.015 0.000 0.918 239 N CB -0.212 37.025 38.487 -2.083 0.000 0.978 239 N HN 0.402 nan 8.380 nan 0.000 0.448 240 I N -0.500 119.793 120.570 -0.461 0.000 2.439 240 I HA -0.188 3.980 4.170 -0.003 0.000 0.251 240 I C 0.919 177.059 176.117 0.039 0.000 1.139 240 I CA 0.930 62.096 61.300 -0.223 0.000 1.438 240 I CB 0.013 37.807 38.000 -0.343 0.000 1.085 240 I HN 0.132 nan 8.210 nan 0.000 0.427 241 F N -0.102 119.815 119.950 -0.055 0.000 2.453 241 F HA 0.165 4.690 4.527 -0.003 0.000 0.284 241 F C 2.136 177.976 175.800 0.067 0.000 1.065 241 F CA 0.180 58.206 58.000 0.042 0.000 1.411 241 F CB -1.104 37.952 39.000 0.092 0.000 1.131 241 F HN -0.147 nan 8.300 nan 0.000 0.582 242 L N 0.224 121.539 121.223 0.154 0.000 2.081 242 L HA -0.257 4.081 4.340 -0.003 0.000 0.212 242 L C 2.453 179.467 176.870 0.240 0.000 1.080 242 L CA 2.163 57.071 54.840 0.114 0.000 0.754 242 L CB -1.081 40.920 42.059 -0.095 0.000 0.893 242 L HN 0.320 nan 8.230 nan 0.000 0.433 243 T N -4.451 110.155 114.554 0.087 0.000 3.010 243 T HA 0.052 4.400 4.350 -0.003 0.000 0.252 243 T C 1.955 176.779 174.700 0.206 0.000 1.047 243 T CA 0.544 62.717 62.100 0.121 0.000 1.140 243 T CB -0.536 68.307 68.868 -0.042 0.000 0.885 243 T HN 0.304 nan 8.240 nan 0.000 0.464 244 G N 1.971 110.878 108.800 0.178 0.000 2.514 244 G HA2 -0.086 3.872 3.960 -0.003 0.000 0.217 244 G HA3 -0.086 3.872 3.960 -0.003 0.000 0.217 244 G C 1.970 176.989 174.900 0.198 0.000 1.198 244 G CA 1.434 46.649 45.100 0.192 0.000 0.780 244 G HN 0.765 nan 8.290 nan 0.000 0.565 245 A N 0.634 123.585 122.820 0.219 0.000 1.909 245 A HA -0.153 4.165 4.320 -0.003 0.000 0.221 245 A C 2.212 179.828 177.584 0.054 0.000 1.223 245 A CA 2.140 54.253 52.037 0.126 0.000 0.658 245 A CB -0.843 18.254 19.000 0.161 0.000 0.831 245 A HN 0.366 nan 8.150 nan 0.000 0.462 246 F N 0.028 120.014 119.950 0.060 0.000 2.161 246 F HA -0.066 4.460 4.527 -0.003 0.000 0.300 246 F C 2.621 178.371 175.800 -0.082 0.000 1.089 246 F CA 1.202 59.190 58.000 -0.019 0.000 1.282 246 F CB -0.742 38.214 39.000 -0.074 0.000 1.010 246 F HN 0.306 nan 8.300 nan 0.000 0.485 247 G N -1.306 107.517 108.800 0.038 0.000 2.484 247 G HA2 -0.128 3.830 3.960 -0.003 0.000 0.218 247 G HA3 -0.128 3.830 3.960 -0.003 0.000 0.218 247 G C 1.575 176.408 174.900 -0.111 0.000 1.130 247 G CA 1.335 46.301 45.100 -0.224 0.000 0.784 247 G HN 0.325 nan 8.290 nan 0.000 0.543 248 T N 0.511 115.137 114.554 0.119 0.000 2.901 248 T HA 0.104 4.452 4.350 -0.003 0.000 0.252 248 T C 2.239 177.145 174.700 0.343 0.000 1.035 248 T CA 0.255 62.539 62.100 0.307 0.000 1.142 248 T CB -0.002 69.061 68.868 0.325 0.000 0.869 248 T HN 0.165 nan 8.240 nan 0.000 0.442 249 I N 1.188 121.900 120.570 0.237 0.000 2.614 249 I HA -0.055 4.113 4.170 -0.003 0.000 0.258 249 I C 2.415 178.741 176.117 0.349 0.000 1.189 249 I CA 0.532 61.983 61.300 0.252 0.000 1.462 249 I CB -0.130 37.950 38.000 0.134 0.000 1.092 249 I HN 0.218 nan 8.210 nan 0.000 0.442 250 A N -0.642 122.372 122.820 0.323 0.000 2.021 250 A HA 0.035 4.353 4.320 -0.003 0.000 0.216 250 A C 1.427 179.268 177.584 0.428 0.000 1.163 250 A CA 0.413 52.714 52.037 0.440 0.000 0.676 250 A CB -0.338 18.849 19.000 0.312 0.000 0.818 250 A HN 0.363 nan 8.150 nan 0.000 0.453 251 S N 0.394 116.302 115.700 0.347 0.000 2.519 251 S HA 0.444 4.912 4.470 -0.003 0.000 0.320 251 S C 1.088 175.866 174.600 0.297 0.000 1.179 251 S CA 0.344 58.601 58.200 0.095 0.000 1.173 251 S CB -0.099 63.033 63.200 -0.113 0.000 1.224 251 S HN 1.265 nan 8.310 nan 0.000 0.542 252 G N 5.334 114.355 108.800 0.368 0.000 2.882 252 G HA2 -0.168 3.790 3.960 -0.003 0.000 0.198 252 G HA3 -0.168 3.790 3.960 -0.003 0.000 0.198 252 G C -1.925 173.031 174.900 0.093 0.000 1.977 252 G CA -0.185 45.083 45.100 0.280 0.000 1.541 252 G HN 0.557 nan 8.290 nan 0.000 0.567 253 P HA 0.126 nan 4.420 nan 0.000 0.214 253 P C 1.286 178.385 177.300 -0.335 0.000 1.163 253 P CA 1.509 64.491 63.100 -0.196 0.000 0.883 253 P CB -0.220 31.369 31.700 -0.185 0.000 0.788 254 F N -4.478 115.561 119.950 0.149 0.000 2.678 254 F HA 0.277 4.802 4.527 -0.003 0.000 0.305 254 F C 0.814 176.804 175.800 0.318 0.000 1.090 254 F CA -0.181 57.935 58.000 0.192 0.000 1.272 254 F CB 0.373 39.487 39.000 0.189 0.000 1.060 254 F HN -0.010 nan 8.300 nan 0.000 0.576 255 W N 1.116 122.486 121.300 0.117 0.000 3.405 255 W HA 0.182 4.840 4.660 -0.003 0.000 0.329 255 W C -0.035 176.496 176.519 0.020 0.000 1.142 255 W CA -0.394 56.937 57.345 -0.023 0.000 1.235 255 W CB 1.867 31.145 29.460 -0.303 0.000 1.341 255 W HN -0.090 nan 8.180 nan 0.000 0.481 256 T N 0.872 115.121 114.554 -0.508 0.000 2.990 256 T HA 0.273 4.621 4.350 -0.003 0.000 0.249 256 T C 0.896 175.325 174.700 -0.453 0.000 1.039 256 T CA 0.012 61.913 62.100 -0.332 0.000 1.036 256 T CB 0.555 69.241 68.868 -0.303 0.000 0.994 256 T HN 0.353 nan 8.240 nan 0.000 0.489 257 R N 0.997 120.990 120.500 -0.844 0.000 2.811 257 R HA 0.586 4.924 4.340 -0.003 0.000 0.237 257 R C 0.994 177.248 176.300 -0.076 0.000 1.231 257 R CA -0.327 55.501 56.100 -0.453 0.000 1.070 257 R CB -0.337 29.684 30.300 -0.466 0.000 1.126 257 R HN 0.342 nan 8.270 nan 0.000 0.540 258 G N -0.803 108.073 108.800 0.127 0.000 2.503 258 G HA2 0.014 3.973 3.960 -0.003 0.000 0.257 258 G HA3 0.014 3.973 3.960 -0.003 0.000 0.257 258 G C -0.296 174.906 174.900 0.503 0.000 1.214 258 G CA -0.601 44.668 45.100 0.281 0.000 0.839 258 G HN 0.699 nan 8.290 nan 0.000 0.559 259 W N 0.864 122.451 121.300 0.479 0.000 2.467 259 W HA 0.076 4.734 4.660 -0.003 0.000 0.275 259 W C -0.449 176.354 176.519 0.474 0.000 1.239 259 W CA 0.433 57.987 57.345 0.349 0.000 1.266 259 W CB -0.152 29.365 29.460 0.095 0.000 1.112 259 W HN 0.488 nan 8.180 nan 0.000 0.576 260 P HA -0.229 nan 4.420 nan 0.000 0.217 260 P C 1.107 178.759 177.300 0.587 0.000 1.150 260 P CA 1.753 65.117 63.100 0.440 0.000 0.832 260 P CB -0.127 31.427 31.700 -0.244 0.000 0.787 261 E N -1.504 118.992 120.200 0.493 0.000 2.265 261 E HA -0.202 4.146 4.350 -0.003 0.000 0.196 261 E C 1.713 178.666 176.600 0.588 0.000 0.996 261 E CA 0.475 57.161 56.400 0.477 0.000 0.832 261 E CB -0.553 29.388 29.700 0.401 0.000 0.756 261 E HN 0.169 nan 8.360 nan 0.000 0.491 262 W N 0.060 121.626 121.300 0.444 0.000 2.325 262 W HA -0.195 4.463 4.660 -0.003 0.000 0.299 262 W C 0.648 177.314 176.519 0.245 0.000 1.215 262 W CA 1.395 58.788 57.345 0.080 0.000 1.244 262 W CB -0.382 28.926 29.460 -0.253 0.000 1.140 262 W HN 0.156 nan 8.180 nan 0.000 0.523 263 W N 0.290 121.867 121.300 0.463 0.000 3.310 263 W HA 0.230 4.888 4.660 -0.003 0.000 0.259 263 W C 2.184 178.759 176.519 0.094 0.000 1.324 263 W CA 0.632 58.129 57.345 0.253 0.000 1.636 263 W CB -0.718 28.940 29.460 0.330 0.000 1.104 263 W HN -0.017 nan 8.180 nan 0.000 0.722 264 G N 0.858 109.832 108.800 0.289 0.000 2.650 264 G HA2 -0.212 3.746 3.960 -0.003 0.000 0.214 264 G HA3 -0.212 3.746 3.960 -0.003 0.000 0.214 264 G C 1.234 176.220 174.900 0.142 0.000 1.136 264 G CA 0.586 45.811 45.100 0.208 0.000 0.789 264 G HN 0.527 nan 8.290 nan 0.000 0.536 265 W N -0.272 121.005 121.300 -0.039 0.000 2.363 265 W HA -0.042 4.616 4.660 -0.003 0.000 0.296 265 W C 1.896 178.481 176.519 0.110 0.000 1.212 265 W CA 0.504 57.803 57.345 -0.077 0.000 1.260 265 W CB -0.920 28.337 29.460 -0.338 0.000 1.131 265 W HN 0.271 nan 8.180 nan 0.000 0.530 266 W N 1.835 122.488 121.300 -1.078 0.000 2.413 266 W HA -0.174 4.484 4.660 -0.003 0.000 0.315 266 W C 2.244 178.745 176.519 -0.031 0.000 1.186 266 W CA 1.119 57.996 57.345 -0.779 0.000 1.326 266 W CB -0.871 28.115 29.460 -0.790 0.000 1.153 266 W HN -0.163 nan 8.180 nan 0.000 0.489 267 L N 1.688 122.983 121.223 0.119 0.000 2.012 267 L HA -0.231 4.107 4.340 -0.003 0.000 0.210 267 L C 1.572 178.540 176.870 0.163 0.000 1.073 267 L CA 2.171 57.078 54.840 0.112 0.000 0.748 267 L CB -1.033 41.122 42.059 0.161 0.000 0.891 267 L HN -0.091 nan 8.230 nan 0.000 0.431 268 D N -0.798 119.687 120.400 0.141 0.000 2.325 268 D HA 0.139 4.777 4.640 -0.003 0.000 0.225 268 D C 0.685 177.036 176.300 0.086 0.000 1.096 268 D CA -0.007 54.068 54.000 0.125 0.000 0.844 268 D CB 0.000 40.864 40.800 0.106 0.000 0.925 268 D HN 0.278 nan 8.370 nan 0.000 0.513 269 I N 2.300 122.894 120.570 0.040 0.000 2.828 269 I HA -0.095 4.073 4.170 -0.003 0.000 0.292 269 I C -1.032 175.002 176.117 -0.138 0.000 1.206 269 I CA -0.973 60.232 61.300 -0.159 0.000 1.420 269 I CB 0.702 38.384 38.000 -0.531 0.000 1.368 269 I HN -0.259 nan 8.210 nan 0.000 0.556 270 P HA -0.245 nan 4.420 nan 0.000 0.217 270 P C 1.158 178.485 177.300 0.045 0.000 1.151 270 P CA 1.578 64.684 63.100 0.011 0.000 0.849 270 P CB -0.018 31.687 31.700 0.008 0.000 0.787 271 F N -2.101 117.706 119.950 -0.238 0.000 2.773 271 F HA 0.202 4.727 4.527 -0.003 0.000 0.304 271 F C 0.251 176.014 175.800 -0.063 0.000 1.129 271 F CA -0.975 56.924 58.000 -0.168 0.000 1.378 271 F CB -0.990 37.886 39.000 -0.207 0.000 1.095 271 F HN 0.009 nan 8.300 nan 0.000 0.565 272 W N -0.158 120.861 121.300 -0.467 0.000 1.686 272 W HA 0.614 5.272 4.660 -0.003 0.000 0.263 272 W C -0.479 175.889 176.519 -0.252 0.000 0.860 272 W CA -1.897 55.165 57.345 -0.471 0.000 1.635 272 W CB -1.448 27.613 29.460 -0.665 0.000 0.998 272 W HN -0.167 nan 8.180 nan 0.000 0.464 273 S N 0.000 115.799 115.700 0.165 0.000 2.498 273 S HA 0.000 4.468 4.470 -0.003 0.000 0.327 273 S CA 0.000 58.274 58.200 0.123 0.000 1.107 273 S CB 0.000 63.254 63.200 0.090 0.000 0.593 273 S HN 0.000 nan 8.310 nan 0.000 0.517