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 1vln_1_D DATA FIRST_RESID 1 DATA SEQUENCE ADTIVAVELD TYPNTDIGDP SYPHIGIDIK SVRSKKTAKW NMQNGKVGTA DATA SEQUENCE HIIYNSVDKR LSAVVSYPNA DSATVSYDVD LDNVLPEWVR VGLSASTGLY DATA SEQUENCE KETNTILSWS FTSKLKSNST HETNALHFMF NQFSKDQKDL ILQGDATTGT DATA SEQUENCE DGNLELTRVS SNGSPQGSSV GRALFYAPVH IWESSAVVAS FEATFTFLIK DATA SEQUENCE SPDSHPADGI AFFISNIDSS IPSGSTGRLL GLFPDAN 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 0.000 177.587 177.584 0.005 0.000 1.274 1 A CA 0.000 52.040 52.037 0.005 0.000 0.836 1 A CB 0.000 19.009 19.000 0.015 0.000 0.831 2 D N 0.460 120.851 120.400 -0.015 0.000 2.380 2 D HA 0.488 5.040 4.640 -0.148 0.000 0.254 2 D C -0.260 176.049 176.300 0.014 0.000 1.288 2 D CA 0.562 54.554 54.000 -0.014 0.000 1.008 2 D CB 0.331 41.096 40.800 -0.058 0.000 1.099 2 D HN 0.405 nan 8.370 nan 0.000 0.537 3 T N 0.919 115.490 114.554 0.029 0.000 2.786 3 T HA 0.467 4.728 4.350 -0.148 0.000 0.283 3 T C -0.210 174.523 174.700 0.055 0.000 0.992 3 T CA -0.580 61.556 62.100 0.061 0.000 0.954 3 T CB 0.674 69.590 68.868 0.080 0.000 0.934 3 T HN 0.119 nan 8.240 nan 0.000 0.440 4 I N 3.549 124.163 120.570 0.073 0.000 2.498 4 I HA 0.476 4.557 4.170 -0.148 0.000 0.290 4 I C -0.593 175.609 176.117 0.140 0.000 1.032 4 I CA -0.930 60.404 61.300 0.058 0.000 1.073 4 I CB 2.021 39.935 38.000 -0.143 0.000 1.251 4 I HN 0.317 nan 8.210 nan 0.000 0.426 5 V N 5.249 125.239 119.914 0.126 0.000 2.407 5 V HA 0.824 4.855 4.120 -0.148 0.000 0.291 5 V C 0.058 176.243 176.094 0.151 0.000 1.018 5 V CA -0.375 62.016 62.300 0.152 0.000 0.842 5 V CB 1.676 33.579 31.823 0.133 0.000 0.996 5 V HN 0.914 nan 8.190 nan 0.000 0.426 6 A N 4.446 127.383 122.820 0.195 0.000 2.515 6 A HA 0.921 5.153 4.320 -0.148 0.000 0.296 6 A C -1.306 176.418 177.584 0.234 0.000 1.094 6 A CA -0.626 51.529 52.037 0.197 0.000 0.718 6 A CB 2.290 21.390 19.000 0.167 0.000 1.307 6 A HN 0.572 nan 8.150 nan 0.000 0.408 7 V N 2.444 122.529 119.914 0.284 0.000 2.326 7 V HA 0.323 4.354 4.120 -0.148 0.000 0.281 7 V C -0.136 176.065 176.094 0.177 0.000 1.015 7 V CA -0.356 62.096 62.300 0.253 0.000 0.823 7 V CB 0.989 33.016 31.823 0.339 0.000 1.009 7 V HN 0.996 nan 8.190 nan 0.000 0.436 8 E N 5.334 125.592 120.200 0.098 0.000 2.277 8 E HA 0.623 4.884 4.350 -0.148 0.000 0.274 8 E C -1.218 175.329 176.600 -0.088 0.000 1.022 8 E CA -0.924 55.493 56.400 0.027 0.000 0.853 8 E CB 1.757 31.478 29.700 0.035 0.000 1.086 8 E HN 0.339 nan 8.360 nan 0.000 0.397 9 L N 2.854 123.988 121.223 -0.147 0.000 2.435 9 L HA 0.220 4.471 4.340 -0.148 0.000 0.253 9 L C -0.801 176.030 176.870 -0.065 0.000 1.087 9 L CA -0.272 54.368 54.840 -0.334 0.000 0.950 9 L CB 0.845 42.593 42.059 -0.519 0.000 1.304 9 L HN 0.609 nan 8.230 nan 0.000 0.453 10 D N 0.724 121.075 120.400 -0.081 0.000 2.393 10 D HA 0.101 4.653 4.640 -0.148 0.000 0.232 10 D C 1.308 177.664 176.300 0.094 0.000 1.192 10 D CA 0.121 54.066 54.000 -0.092 0.000 0.882 10 D CB 1.294 41.800 40.800 -0.489 0.000 1.038 10 D HN 0.575 nan 8.370 nan 0.000 0.499 11 T N 1.116 115.793 114.554 0.205 0.000 3.067 11 T HA -0.052 4.209 4.350 -0.148 0.000 0.261 11 T C 0.705 175.491 174.700 0.143 0.000 1.110 11 T CA 0.394 62.606 62.100 0.187 0.000 1.113 11 T CB -0.059 68.919 68.868 0.183 0.000 0.917 11 T HN 0.330 nan 8.240 nan 0.000 0.499 12 Y N 3.288 123.607 120.300 0.032 0.000 2.341 12 Y HA 0.465 4.926 4.550 -0.148 0.000 0.338 12 Y C -2.767 173.145 175.900 0.020 0.000 0.965 12 Y CA -2.978 55.114 58.100 -0.013 0.000 1.108 12 Y CB 2.149 40.586 38.460 -0.037 0.000 1.180 12 Y HN -0.066 nan 8.280 nan 0.000 0.458 13 P HA 0.168 nan 4.420 nan 0.000 0.280 13 P C -1.400 175.732 177.300 -0.281 0.000 1.386 13 P CA -0.104 62.782 63.100 -0.357 0.000 0.899 13 P CB 0.181 31.637 31.700 -0.407 0.000 1.098 14 N N 1.611 120.302 118.700 -0.016 0.000 3.234 14 N HA 0.050 4.701 4.740 -0.148 0.000 0.272 14 N C 1.487 176.986 175.510 -0.019 0.000 1.254 14 N CA -0.207 52.880 53.050 0.061 0.000 1.087 14 N CB 0.184 38.750 38.487 0.132 0.000 1.356 14 N HN 0.336 nan 8.380 nan 0.000 0.511 15 T N -2.611 111.898 114.554 -0.076 0.000 2.946 15 T HA -0.234 4.027 4.350 -0.148 0.000 0.271 15 T C 1.333 175.998 174.700 -0.058 0.000 1.104 15 T CA 1.133 63.176 62.100 -0.095 0.000 1.114 15 T CB -0.127 68.672 68.868 -0.115 0.000 0.867 15 T HN 0.475 nan 8.240 nan 0.000 0.513 16 D N 2.324 122.708 120.400 -0.027 0.000 2.269 16 D HA -0.085 4.467 4.640 -0.148 0.000 0.208 16 D C 1.692 177.981 176.300 -0.020 0.000 0.963 16 D CA 0.807 54.797 54.000 -0.016 0.000 0.864 16 D CB -0.281 40.521 40.800 0.004 0.000 0.936 16 D HN 0.764 nan 8.370 nan 0.000 0.505 17 I N -4.972 115.585 120.570 -0.021 0.000 3.833 17 I HA 0.581 4.662 4.170 -0.148 0.000 0.328 17 I C 1.136 177.224 176.117 -0.048 0.000 1.554 17 I CA -0.236 61.047 61.300 -0.030 0.000 1.116 17 I CB 1.106 39.094 38.000 -0.019 0.000 1.182 17 I HN 0.058 nan 8.210 nan 0.000 0.459 18 G N 0.597 109.361 108.800 -0.061 0.000 2.259 18 G HA2 -0.234 3.637 3.960 -0.148 0.000 0.217 18 G HA3 -0.234 3.637 3.960 -0.148 0.000 0.217 18 G C -0.138 174.686 174.900 -0.128 0.000 1.001 18 G CA -0.027 45.022 45.100 -0.085 0.000 0.627 18 G HN 0.442 nan 8.290 nan 0.000 0.501 19 D N 2.780 123.108 120.400 -0.119 0.000 2.506 19 D HA 0.403 4.954 4.640 -0.148 0.000 0.234 19 D C -1.695 174.379 176.300 -0.376 0.000 1.143 19 D CA -0.317 53.550 54.000 -0.221 0.000 0.871 19 D CB 0.779 41.536 40.800 -0.071 0.000 1.190 19 D HN 0.191 nan 8.370 nan 0.000 0.459 20 P HA 0.113 nan 4.420 nan 0.000 0.274 20 P C -0.327 176.507 177.300 -0.777 0.000 1.256 20 P CA -0.301 62.357 63.100 -0.736 0.000 0.795 20 P CB 0.569 31.648 31.700 -1.035 0.000 1.038 21 S N 0.925 116.189 115.700 -0.725 0.000 3.697 21 S HA 0.309 4.690 4.470 -0.148 0.000 0.207 21 S C -0.718 173.679 174.600 -0.338 0.000 1.459 21 S CA -0.052 57.884 58.200 -0.441 0.000 1.122 21 S CB -1.509 61.568 63.200 -0.206 0.000 1.311 21 S HN 0.385 nan 8.310 nan 0.000 0.487 22 Y N -3.288 116.969 120.300 -0.071 0.000 2.841 22 Y HA 0.458 4.919 4.550 -0.148 0.000 0.373 22 Y C -3.692 172.291 175.900 0.137 0.000 1.170 22 Y CA -2.859 55.230 58.100 -0.018 0.000 1.196 22 Y CB -0.340 38.118 38.460 -0.004 0.000 1.433 22 Y HN -0.121 nan 8.280 nan 0.000 0.479 23 P HA 0.219 nan 4.420 nan 0.000 0.268 23 P C -0.791 176.883 177.300 0.623 0.000 1.205 23 P CA 0.785 64.089 63.100 0.340 0.000 0.771 23 P CB 0.280 32.024 31.700 0.074 0.000 0.858 24 H N 1.136 120.491 119.070 0.474 0.000 2.990 24 H HA 0.571 5.039 4.556 -0.148 0.000 0.336 24 H C -0.850 174.659 175.328 0.302 0.000 1.306 24 H CA -1.158 55.157 56.048 0.446 0.000 1.118 24 H CB 0.651 30.601 29.762 0.313 0.000 1.856 24 H HN 0.297 nan 8.280 nan 0.000 0.538 25 I N -0.817 119.883 120.570 0.216 0.000 2.493 25 I HA 0.888 4.969 4.170 -0.148 0.000 0.298 25 I C -0.249 175.938 176.117 0.116 0.000 0.998 25 I CA -0.765 60.531 61.300 -0.006 0.000 1.137 25 I CB 2.141 40.062 38.000 -0.132 0.000 1.310 25 I HN 0.810 nan 8.210 nan 0.000 0.445 26 G N 5.344 114.191 108.800 0.077 0.000 2.692 26 G HA2 0.652 4.523 3.960 -0.148 0.000 0.291 26 G HA3 0.652 4.523 3.960 -0.148 0.000 0.291 26 G C -1.536 173.413 174.900 0.081 0.000 1.423 26 G CA -0.852 44.312 45.100 0.107 0.000 0.843 26 G HN 0.644 nan 8.290 nan 0.000 0.486 27 I N 1.438 122.037 120.570 0.048 0.000 2.330 27 I HA 0.282 4.363 4.170 -0.148 0.000 0.289 27 I C -1.073 175.037 176.117 -0.012 0.000 1.001 27 I CA -0.693 60.636 61.300 0.049 0.000 1.193 27 I CB 1.775 39.809 38.000 0.056 0.000 1.345 27 I HN 0.203 nan 8.210 nan 0.000 0.461 28 D N 7.570 128.009 120.400 0.066 0.000 2.308 28 D HA 0.534 5.086 4.640 -0.148 0.000 0.242 28 D C -0.592 175.775 176.300 0.111 0.000 1.059 28 D CA -0.120 53.916 54.000 0.061 0.000 0.830 28 D CB 2.552 43.450 40.800 0.163 0.000 1.161 28 D HN 0.170 nan 8.370 nan 0.000 0.494 29 I N 2.191 122.798 120.570 0.062 0.000 2.493 29 I HA 0.112 4.194 4.170 -0.148 0.000 0.279 29 I C 0.551 176.725 176.117 0.094 0.000 1.045 29 I CA -0.342 61.024 61.300 0.110 0.000 1.106 29 I CB 1.281 39.352 38.000 0.119 0.000 1.216 29 I HN 0.314 nan 8.210 nan 0.000 0.459 30 K N 1.168 121.673 120.400 0.175 0.000 3.529 30 K HA -0.210 4.022 4.320 -0.148 0.000 0.313 30 K C 0.213 176.858 176.600 0.075 0.000 1.316 30 K CA 1.486 57.883 56.287 0.184 0.000 0.988 30 K CB -0.926 31.639 32.500 0.108 0.000 1.252 30 K HN 0.569 nan 8.250 nan 0.000 0.438 31 S N -1.073 114.525 115.700 -0.170 0.000 2.541 31 S HA 0.403 4.784 4.470 -0.148 0.000 0.271 31 S C 0.262 174.306 174.600 -0.926 0.000 1.133 31 S CA -0.412 57.458 58.200 -0.549 0.000 0.876 31 S CB 2.207 65.247 63.200 -0.266 0.000 1.105 31 S HN 0.062 nan 8.310 nan 0.000 0.470 32 V N 3.747 122.943 119.914 -1.197 0.000 2.970 32 V HA 0.121 4.153 4.120 -0.148 0.000 0.260 32 V C 0.603 176.504 176.094 -0.321 0.000 1.100 32 V CA 1.091 62.907 62.300 -0.808 0.000 1.122 32 V CB -0.470 31.049 31.823 -0.507 0.000 0.721 32 V HN 0.693 nan 8.190 nan 0.000 0.483 33 R N 1.775 122.111 120.500 -0.274 0.000 2.419 33 R HA 0.289 4.541 4.340 -0.148 0.000 0.305 33 R C 0.337 176.554 176.300 -0.139 0.000 1.242 33 R CA 0.031 56.038 56.100 -0.154 0.000 1.105 33 R CB -0.159 30.063 30.300 -0.131 0.000 1.116 33 R HN 0.345 nan 8.270 nan 0.000 0.523 34 S N 2.793 118.437 115.700 -0.093 0.000 2.571 34 S HA -0.051 4.330 4.470 -0.148 0.000 0.298 34 S C 1.307 175.820 174.600 -0.144 0.000 1.280 34 S CA -0.081 58.067 58.200 -0.087 0.000 1.052 34 S CB 0.670 63.866 63.200 -0.007 0.000 0.799 34 S HN 0.382 nan 8.310 nan 0.000 0.501 35 K N 1.155 121.402 120.400 -0.254 0.000 2.155 35 K HA 0.100 4.331 4.320 -0.148 0.000 0.203 35 K C 0.550 176.956 176.600 -0.322 0.000 1.052 35 K CA 1.115 57.154 56.287 -0.412 0.000 0.948 35 K CB -0.102 31.797 32.500 -1.001 0.000 0.728 35 K HN 0.540 nan 8.250 nan 0.000 0.448 36 K N 0.087 120.348 120.400 -0.232 0.000 2.542 36 K HA 0.198 4.429 4.320 -0.148 0.000 0.259 36 K C -1.273 175.332 176.600 0.008 0.000 0.932 36 K CA -0.331 55.917 56.287 -0.065 0.000 0.820 36 K CB 1.593 34.099 32.500 0.010 0.000 1.345 36 K HN 0.027 nan 8.250 nan 0.000 0.432 37 T N -0.224 114.363 114.554 0.055 0.000 2.864 37 T HA 0.948 5.209 4.350 -0.148 0.000 0.289 37 T C -0.958 173.833 174.700 0.152 0.000 1.082 37 T CA -0.826 61.350 62.100 0.125 0.000 1.009 37 T CB 1.784 70.727 68.868 0.125 0.000 1.234 37 T HN 0.695 nan 8.240 nan 0.000 0.526 38 A N 0.821 123.773 122.820 0.220 0.000 2.520 38 A HA 0.713 4.944 4.320 -0.148 0.000 0.298 38 A C -0.569 177.204 177.584 0.315 0.000 1.051 38 A CA -1.023 51.141 52.037 0.212 0.000 0.690 38 A CB 1.472 20.563 19.000 0.152 0.000 1.281 38 A HN 1.046 nan 8.150 nan 0.000 0.402 39 K N 1.018 121.561 120.400 0.238 0.000 2.451 39 K HA 0.220 4.451 4.320 -0.148 0.000 0.280 39 K C -1.032 175.735 176.600 0.278 0.000 1.020 39 K CA 0.222 56.603 56.287 0.156 0.000 1.008 39 K CB 0.405 32.711 32.500 -0.323 0.000 0.917 39 K HN 0.647 nan 8.250 nan 0.000 0.478 40 W N 5.366 126.744 121.300 0.130 0.000 2.600 40 W HA 0.311 4.884 4.660 -0.146 0.000 0.325 40 W C -1.075 175.509 176.519 0.108 0.000 1.034 40 W CA -1.095 56.328 57.345 0.130 0.000 1.226 40 W CB 0.930 30.488 29.460 0.162 0.000 1.379 40 W HN 0.514 nan 8.180 nan 0.000 0.466 41 N N 7.227 125.912 118.700 -0.025 0.000 3.034 41 N HA 0.030 4.681 4.740 -0.148 0.000 0.265 41 N C 0.237 175.421 175.510 -0.543 0.000 1.166 41 N CA -0.113 52.794 53.050 -0.239 0.000 1.081 41 N CB 0.342 38.771 38.487 -0.097 0.000 1.378 41 N HN 0.418 nan 8.380 nan 0.000 0.520 42 M N 1.526 120.502 119.600 -1.040 0.000 2.260 42 M HA -0.048 4.343 4.480 -0.148 0.000 0.348 42 M C -0.338 175.632 176.300 -0.551 0.000 1.342 42 M CA 0.830 55.478 55.300 -1.086 0.000 1.040 42 M CB 0.182 32.010 32.600 -1.286 0.000 1.810 42 M HN 0.276 nan 8.290 nan 0.000 0.453 43 Q N 4.073 123.546 119.800 -0.546 0.000 2.462 43 Q HA 0.210 4.461 4.340 -0.148 0.000 0.247 43 Q C -0.494 175.415 176.000 -0.153 0.000 1.044 43 Q CA -0.575 54.952 55.803 -0.459 0.000 0.803 43 Q CB 0.707 28.972 28.738 -0.788 0.000 1.190 43 Q HN 0.595 nan 8.270 nan 0.000 0.507 44 N N 1.257 119.907 118.700 -0.084 0.000 2.359 44 N HA -0.082 4.569 4.740 -0.148 0.000 0.261 44 N C 0.938 176.469 175.510 0.035 0.000 1.267 44 N CA 2.024 55.081 53.050 0.010 0.000 0.864 44 N CB 0.530 39.016 38.487 -0.002 0.000 1.063 44 N HN 0.879 nan 8.380 nan 0.000 0.474 45 G N 2.518 111.373 108.800 0.092 0.000 2.199 45 G HA2 -0.252 3.619 3.960 -0.148 0.000 0.254 45 G HA3 -0.252 3.619 3.960 -0.148 0.000 0.254 45 G C -0.082 174.883 174.900 0.108 0.000 0.982 45 G CA 0.366 45.520 45.100 0.090 0.000 0.632 45 G HN 0.638 nan 8.290 nan 0.000 0.529 46 K N 0.230 120.718 120.400 0.148 0.000 2.156 46 K HA 0.611 4.842 4.320 -0.148 0.000 0.254 46 K C 0.154 176.909 176.600 0.259 0.000 0.950 46 K CA -0.863 55.538 56.287 0.190 0.000 0.849 46 K CB 2.678 35.274 32.500 0.161 0.000 1.100 46 K HN 0.008 nan 8.250 nan 0.000 0.434 47 V N 2.302 122.292 119.914 0.126 0.000 2.470 47 V HA 0.190 4.221 4.120 -0.148 0.000 0.276 47 V C 0.755 176.675 176.094 -0.290 0.000 1.040 47 V CA -0.050 62.213 62.300 -0.062 0.000 1.008 47 V CB 0.712 32.510 31.823 -0.042 0.000 0.990 47 V HN 0.946 nan 8.190 nan 0.000 0.477 48 G N 3.452 111.705 108.800 -0.910 0.000 2.667 48 G HA2 0.703 4.575 3.960 -0.148 0.000 0.310 48 G HA3 0.703 4.575 3.960 -0.148 0.000 0.310 48 G C -0.766 173.439 174.900 -1.160 0.000 1.259 48 G CA -0.492 43.785 45.100 -1.372 0.000 1.019 48 G HN 0.563 nan 8.290 nan 0.000 0.496 49 T N -0.270 113.862 114.554 -0.703 0.000 2.921 49 T HA 0.647 4.908 4.350 -0.148 0.000 0.297 49 T C -0.477 174.099 174.700 -0.207 0.000 1.013 49 T CA -0.065 61.819 62.100 -0.361 0.000 0.990 49 T CB 1.589 70.330 68.868 -0.211 0.000 1.023 49 T HN 0.951 nan 8.240 nan 0.000 0.447 50 A N 2.672 125.291 122.820 -0.335 0.000 2.331 50 A HA 0.751 4.983 4.320 -0.148 0.000 0.320 50 A C -1.128 176.302 177.584 -0.258 0.000 1.138 50 A CA -0.526 51.261 52.037 -0.417 0.000 0.790 50 A CB 0.663 19.078 19.000 -0.975 0.000 1.206 50 A HN 0.958 nan 8.150 nan 0.000 0.470 51 H N 1.476 120.432 119.070 -0.190 0.000 2.823 51 H HA 0.643 5.107 4.556 -0.154 0.000 0.332 51 H C -1.426 173.862 175.328 -0.067 0.000 0.980 51 H CA -0.294 55.692 56.048 -0.103 0.000 1.286 51 H CB 0.724 30.439 29.762 -0.077 0.000 1.541 51 H HN 0.526 nan 8.280 nan 0.000 0.521 52 I N 6.438 126.818 120.570 -0.318 0.000 2.562 52 I HA 0.423 4.504 4.170 -0.148 0.000 0.301 52 I C -0.446 175.560 176.117 -0.185 0.000 1.003 52 I CA -0.699 60.517 61.300 -0.139 0.000 1.127 52 I CB 1.713 39.647 38.000 -0.111 0.000 1.304 52 I HN 0.576 nan 8.210 nan 0.000 0.446 53 I N 2.105 122.618 120.570 -0.094 0.000 2.913 53 I HA 0.658 4.739 4.170 -0.148 0.000 0.302 53 I C -1.885 174.069 176.117 -0.271 0.000 1.246 53 I CA -0.950 60.227 61.300 -0.206 0.000 1.010 53 I CB 2.492 40.442 38.000 -0.084 0.000 1.259 53 I HN 0.629 nan 8.210 nan 0.000 0.434 54 Y N 3.652 123.553 120.300 -0.664 0.000 2.558 54 Y HA 0.577 5.036 4.550 -0.151 0.000 0.333 54 Y C -1.900 173.757 175.900 -0.405 0.000 1.125 54 Y CA -0.586 57.175 58.100 -0.565 0.000 1.039 54 Y CB 2.026 39.996 38.460 -0.816 0.000 1.331 54 Y HN 0.970 nan 8.280 nan 0.000 0.456 55 N N 0.071 118.261 118.700 -0.851 0.000 2.331 55 N HA 0.316 4.967 4.740 -0.148 0.000 0.280 55 N C -0.616 174.497 175.510 -0.662 0.000 1.155 55 N CA -0.195 52.551 53.050 -0.506 0.000 0.822 55 N CB 1.814 40.122 38.487 -0.299 0.000 1.619 55 N HN 0.466 nan 8.380 nan 0.000 0.476 56 S N 0.004 115.558 115.700 -0.243 0.000 2.515 56 S HA -0.043 4.338 4.470 -0.148 0.000 0.231 56 S C 1.226 175.738 174.600 -0.146 0.000 0.987 56 S CA 0.749 58.876 58.200 -0.123 0.000 0.936 56 S CB -0.463 62.753 63.200 0.026 0.000 0.766 56 S HN 0.371 nan 8.310 nan 0.000 0.528 57 V N 2.494 122.307 119.914 -0.169 0.000 2.273 57 V HA -0.071 3.960 4.120 -0.148 0.000 0.242 57 V C 2.227 178.231 176.094 -0.149 0.000 1.035 57 V CA 1.895 64.117 62.300 -0.130 0.000 1.013 57 V CB -0.643 31.114 31.823 -0.110 0.000 0.652 57 V HN 0.432 nan 8.190 nan 0.000 0.452 58 D N -0.471 119.810 120.400 -0.199 0.000 2.289 58 D HA 0.001 4.552 4.640 -0.148 0.000 0.207 58 D C 0.874 177.046 176.300 -0.214 0.000 0.966 58 D CA 0.233 54.122 54.000 -0.184 0.000 0.868 58 D CB -0.144 40.550 40.800 -0.176 0.000 0.943 58 D HN 0.411 nan 8.370 nan 0.000 0.514 59 K N 0.637 120.837 120.400 -0.335 0.000 3.148 59 K HA -0.227 4.004 4.320 -0.148 0.000 0.267 59 K C -0.200 176.304 176.600 -0.159 0.000 0.996 59 K CA 0.405 56.518 56.287 -0.291 0.000 0.737 59 K CB -1.303 31.144 32.500 -0.088 0.000 1.308 59 K HN 0.379 nan 8.250 nan 0.000 0.470 60 R N -0.031 120.315 120.500 -0.256 0.000 2.515 60 R HA 0.407 4.658 4.340 -0.148 0.000 0.291 60 R C -1.232 175.107 176.300 0.065 0.000 1.046 60 R CA -1.188 54.889 56.100 -0.038 0.000 0.914 60 R CB 1.023 31.284 30.300 -0.065 0.000 1.191 60 R HN 0.018 nan 8.270 nan 0.000 0.435 61 L N 2.474 123.872 121.223 0.292 0.000 2.281 61 L HA 0.401 4.652 4.340 -0.148 0.000 0.285 61 L C -0.896 176.095 176.870 0.200 0.000 1.074 61 L CA 0.531 55.568 54.840 0.328 0.000 0.817 61 L CB 1.416 43.707 42.059 0.386 0.000 1.168 61 L HN 0.790 nan 8.230 nan 0.000 0.434 62 S N 3.262 119.041 115.700 0.131 0.000 2.638 62 S HA 0.982 5.363 4.470 -0.148 0.000 0.302 62 S C -0.908 173.752 174.600 0.100 0.000 1.096 62 S CA -0.344 57.919 58.200 0.104 0.000 0.953 62 S CB 1.887 65.123 63.200 0.060 0.000 1.107 62 S HN 0.934 nan 8.310 nan 0.000 0.503 63 A N 1.132 124.005 122.820 0.088 0.000 2.547 63 A HA 0.750 4.981 4.320 -0.148 0.000 0.297 63 A C -1.586 176.025 177.584 0.046 0.000 1.056 63 A CA -0.582 51.496 52.037 0.068 0.000 0.688 63 A CB 1.167 20.207 19.000 0.067 0.000 1.282 63 A HN 0.597 nan 8.150 nan 0.000 0.400 64 V N 1.399 121.337 119.914 0.039 0.000 2.656 64 V HA 0.715 4.747 4.120 -0.148 0.000 0.307 64 V C -0.552 175.526 176.094 -0.026 0.000 1.051 64 V CA -0.645 61.665 62.300 0.017 0.000 0.893 64 V CB 1.707 33.543 31.823 0.021 0.000 0.999 64 V HN 0.782 nan 8.190 nan 0.000 0.426 65 V N 3.323 123.211 119.914 -0.044 0.000 2.709 65 V HA 0.888 4.919 4.120 -0.148 0.000 0.308 65 V C -0.164 175.954 176.094 0.040 0.000 1.062 65 V CA -0.212 62.040 62.300 -0.081 0.000 0.901 65 V CB 2.038 33.683 31.823 -0.297 0.000 1.003 65 V HN 1.126 nan 8.190 nan 0.000 0.425 66 S N 3.332 119.031 115.700 -0.003 0.000 2.656 66 S HA 0.848 5.229 4.470 -0.148 0.000 0.273 66 S C -1.769 172.743 174.600 -0.146 0.000 1.168 66 S CA -0.856 57.385 58.200 0.068 0.000 0.817 66 S CB 1.813 65.050 63.200 0.062 0.000 1.146 66 S HN 0.418 nan 8.310 nan 0.000 0.475 67 Y N -0.158 120.192 120.300 0.083 0.000 2.512 67 Y HA 0.617 5.080 4.550 -0.145 0.000 0.348 67 Y C -2.713 173.199 175.900 0.020 0.000 0.990 67 Y CA -2.131 55.992 58.100 0.038 0.000 1.033 67 Y CB 1.463 39.959 38.460 0.061 0.000 1.259 67 Y HN 0.465 nan 8.280 nan 0.000 0.461 68 P HA -0.018 nan 4.420 nan 0.000 0.264 68 P C -0.407 176.945 177.300 0.086 0.000 1.183 68 P CA 0.628 63.777 63.100 0.082 0.000 0.763 68 P CB 0.281 32.016 31.700 0.058 0.000 0.807 69 N N -0.681 118.054 118.700 0.059 0.000 2.708 69 N HA -0.201 4.450 4.740 -0.148 0.000 0.249 69 N C -0.234 175.309 175.510 0.054 0.000 1.097 69 N CA 1.134 54.211 53.050 0.046 0.000 0.710 69 N CB -1.185 37.322 38.487 0.033 0.000 1.032 69 N HN 0.545 nan 8.380 nan 0.000 0.551 70 A N -0.324 122.545 122.820 0.082 0.000 2.515 70 A HA 0.599 4.830 4.320 -0.148 0.000 0.296 70 A C -0.487 177.158 177.584 0.101 0.000 1.094 70 A CA -0.695 51.395 52.037 0.088 0.000 0.718 70 A CB 1.528 20.602 19.000 0.123 0.000 1.307 70 A HN 0.017 nan 8.150 nan 0.000 0.408 71 D N 1.134 121.588 120.400 0.090 0.000 2.361 71 D HA 0.431 4.982 4.640 -0.148 0.000 0.239 71 D C 0.717 177.100 176.300 0.138 0.000 1.200 71 D CA 0.778 54.831 54.000 0.090 0.000 0.915 71 D CB 0.922 41.763 40.800 0.069 0.000 1.170 71 D HN 0.616 nan 8.370 nan 0.000 0.444 72 S N -0.857 114.912 115.700 0.115 0.000 2.664 72 S HA 0.820 5.201 4.470 -0.148 0.000 0.304 72 S C -0.600 174.081 174.600 0.136 0.000 1.099 72 S CA -0.996 57.285 58.200 0.135 0.000 1.003 72 S CB 1.889 65.136 63.200 0.077 0.000 1.092 72 S HN 0.481 nan 8.310 nan 0.000 0.525 73 A N 1.231 124.143 122.820 0.152 0.000 2.337 73 A HA 0.801 5.033 4.320 -0.148 0.000 0.329 73 A C -0.209 177.419 177.584 0.072 0.000 1.146 73 A CA -0.699 51.420 52.037 0.137 0.000 0.800 73 A CB 0.959 20.081 19.000 0.203 0.000 1.220 73 A HN 0.843 nan 8.150 nan 0.000 0.472 74 T N 0.764 115.360 114.554 0.070 0.000 2.912 74 T HA 0.611 4.872 4.350 -0.148 0.000 0.299 74 T C -1.254 173.488 174.700 0.069 0.000 1.052 74 T CA -0.490 61.644 62.100 0.056 0.000 0.996 74 T CB 1.605 70.502 68.868 0.049 0.000 1.070 74 T HN 0.997 nan 8.240 nan 0.000 0.465 75 V N 1.832 121.789 119.914 0.073 0.000 2.888 75 V HA 0.811 4.843 4.120 -0.148 0.000 0.309 75 V C -1.367 174.793 176.094 0.110 0.000 1.114 75 V CA -0.301 62.056 62.300 0.094 0.000 0.940 75 V CB 2.425 34.306 31.823 0.098 0.000 1.021 75 V HN 1.022 nan 8.190 nan 0.000 0.426 76 S N 4.789 120.568 115.700 0.132 0.000 2.546 76 S HA 0.781 5.162 4.470 -0.148 0.000 0.274 76 S C -1.921 172.824 174.600 0.243 0.000 1.121 76 S CA -0.493 57.798 58.200 0.151 0.000 0.887 76 S CB 1.903 65.159 63.200 0.093 0.000 1.094 76 S HN 0.810 nan 8.310 nan 0.000 0.474 77 Y N 1.298 121.646 120.300 0.080 0.000 2.401 77 Y HA 0.315 4.775 4.550 -0.149 0.000 0.330 77 Y C -1.677 174.277 175.900 0.089 0.000 1.071 77 Y CA -0.984 57.164 58.100 0.080 0.000 1.049 77 Y CB 1.154 39.669 38.460 0.092 0.000 1.239 77 Y HN 0.571 nan 8.280 nan 0.000 0.437 78 D N 5.111 125.237 120.400 -0.458 0.000 2.342 78 D HA 0.314 4.865 4.640 -0.148 0.000 0.260 78 D C -0.913 175.147 176.300 -0.401 0.000 1.278 78 D CA 0.711 54.511 54.000 -0.333 0.000 0.910 78 D CB 1.352 41.988 40.800 -0.273 0.000 1.079 78 D HN 0.307 nan 8.370 nan 0.000 0.496 79 V N 2.686 122.557 119.914 -0.070 0.000 2.711 79 V HA 0.156 4.188 4.120 -0.148 0.000 0.304 79 V C -1.481 174.722 176.094 0.183 0.000 1.097 79 V CA -0.884 61.444 62.300 0.047 0.000 0.906 79 V CB 2.518 34.459 31.823 0.196 0.000 1.015 79 V HN 0.254 nan 8.190 nan 0.000 0.427 80 D N 5.335 125.788 120.400 0.089 0.000 2.441 80 D HA 0.307 4.858 4.640 -0.148 0.000 0.221 80 D C 1.166 177.473 176.300 0.012 0.000 1.156 80 D CA -0.098 53.950 54.000 0.081 0.000 0.896 80 D CB 1.023 41.816 40.800 -0.012 0.000 1.028 80 D HN 0.566 nan 8.370 nan 0.000 0.509 81 L N 2.276 123.501 121.223 0.004 0.000 2.353 81 L HA -0.115 4.136 4.340 -0.148 0.000 0.220 81 L C 1.151 177.894 176.870 -0.211 0.000 1.133 81 L CA 0.673 55.460 54.840 -0.089 0.000 0.798 81 L CB -0.118 41.825 42.059 -0.194 0.000 0.922 81 L HN 0.299 nan 8.230 nan 0.000 0.445 82 D N -0.003 120.142 120.400 -0.426 0.000 2.218 82 D HA -0.140 4.411 4.640 -0.148 0.000 0.204 82 D C 1.702 177.630 176.300 -0.621 0.000 0.976 82 D CA 0.854 54.231 54.000 -1.040 0.000 0.853 82 D CB -0.071 40.202 40.800 -0.879 0.000 0.939 82 D HN 0.262 nan 8.370 nan 0.000 0.481 83 N N -0.542 117.994 118.700 -0.273 0.000 2.299 83 N HA 0.032 4.683 4.740 -0.148 0.000 0.187 83 N C 1.137 176.633 175.510 -0.023 0.000 1.099 83 N CA 0.161 53.137 53.050 -0.125 0.000 0.867 83 N CB 1.190 39.630 38.487 -0.078 0.000 0.974 83 N HN 0.132 nan 8.380 nan 0.000 0.477 84 V N 0.215 120.130 119.914 0.002 0.000 2.854 84 V HA 0.231 4.262 4.120 -0.148 0.000 0.236 84 V C 0.904 177.075 176.094 0.129 0.000 1.157 84 V CA 0.431 62.773 62.300 0.070 0.000 1.187 84 V CB 0.369 32.239 31.823 0.078 0.000 0.949 84 V HN -0.009 nan 8.190 nan 0.000 0.488 85 L N 2.239 123.572 121.223 0.183 0.000 2.360 85 L HA 0.425 4.676 4.340 -0.148 0.000 0.271 85 L C -2.104 175.051 176.870 0.474 0.000 1.057 85 L CA -1.756 53.250 54.840 0.277 0.000 0.803 85 L CB 1.021 43.239 42.059 0.266 0.000 1.207 85 L HN 0.111 nan 8.230 nan 0.000 0.445 86 P HA 0.014 nan 4.420 nan 0.000 0.275 86 P C 0.052 177.386 177.300 0.057 0.000 1.270 86 P CA -0.274 62.981 63.100 0.258 0.000 0.791 86 P CB 0.871 32.656 31.700 0.142 0.000 1.089 87 E N -0.864 119.137 120.200 -0.332 0.000 2.107 87 E HA -0.089 4.173 4.350 -0.148 0.000 0.191 87 E C -0.218 176.023 176.600 -0.597 0.000 0.982 87 E CA 0.769 56.583 56.400 -0.977 0.000 0.809 87 E CB 0.054 29.245 29.700 -0.849 0.000 0.756 87 E HN 0.379 nan 8.360 nan 0.000 0.459 88 W N 0.625 121.777 121.300 -0.247 0.000 2.529 88 W HA 0.371 4.943 4.660 -0.148 0.000 0.321 88 W C -0.321 176.152 176.519 -0.077 0.000 1.047 88 W CA -0.759 56.492 57.345 -0.156 0.000 1.216 88 W CB 1.437 30.783 29.460 -0.190 0.000 1.357 88 W HN -0.202 nan 8.180 nan 0.000 0.489 89 V N 0.242 120.245 119.914 0.149 0.000 3.103 89 V HA 0.699 4.730 4.120 -0.148 0.000 0.311 89 V C -0.841 175.284 176.094 0.053 0.000 1.322 89 V CA -1.744 60.602 62.300 0.077 0.000 1.063 89 V CB 2.249 34.088 31.823 0.026 0.000 1.090 89 V HN 0.514 nan 8.190 nan 0.000 0.462 90 R N 0.128 120.614 120.500 -0.024 0.000 2.686 90 R HA 0.788 5.040 4.340 -0.148 0.000 0.283 90 R C -1.307 174.857 176.300 -0.227 0.000 0.978 90 R CA -0.500 55.555 56.100 -0.076 0.000 0.897 90 R CB 2.344 32.602 30.300 -0.069 0.000 1.192 90 R HN 1.014 nan 8.270 nan 0.000 0.457 91 V N -0.727 119.025 119.914 -0.269 0.000 2.667 91 V HA 1.012 5.044 4.120 -0.148 0.000 0.308 91 V C 0.105 175.970 176.094 -0.382 0.000 1.048 91 V CA -0.377 61.647 62.300 -0.460 0.000 0.928 91 V CB 1.602 33.142 31.823 -0.471 0.000 1.004 91 V HN 0.916 nan 8.190 nan 0.000 0.444 92 G N 2.380 110.647 108.800 -0.888 0.000 2.619 92 G HA2 0.660 4.531 3.960 -0.148 0.000 0.305 92 G HA3 0.660 4.531 3.960 -0.148 0.000 0.305 92 G C -1.881 172.514 174.900 -0.842 0.000 1.330 92 G CA -1.013 43.653 45.100 -0.724 0.000 0.789 92 G HN 0.854 nan 8.290 nan 0.000 0.487 93 L N 0.448 121.345 121.223 -0.544 0.000 2.386 93 L HA 0.771 5.022 4.340 -0.148 0.000 0.271 93 L C -0.178 176.653 176.870 -0.066 0.000 0.993 93 L CA -0.855 53.721 54.840 -0.440 0.000 0.819 93 L CB 2.245 43.818 42.059 -0.810 0.000 1.294 93 L HN 0.589 nan 8.230 nan 0.000 0.414 94 S N 1.499 117.173 115.700 -0.042 0.000 2.569 94 S HA 0.957 5.338 4.470 -0.148 0.000 0.280 94 S C -1.307 173.220 174.600 -0.121 0.000 1.111 94 S CA -0.186 57.961 58.200 -0.089 0.000 0.887 94 S CB 2.066 65.134 63.200 -0.220 0.000 1.095 94 S HN 0.809 nan 8.310 nan 0.000 0.476 95 A N 1.732 124.486 122.820 -0.110 0.000 2.606 95 A HA 0.915 5.147 4.320 -0.148 0.000 0.293 95 A C -0.718 176.829 177.584 -0.061 0.000 1.082 95 A CA -0.331 51.661 52.037 -0.075 0.000 0.685 95 A CB 1.362 20.325 19.000 -0.061 0.000 1.284 95 A HN 1.743 nan 8.150 nan 0.000 0.408 96 S N -0.587 115.095 115.700 -0.031 0.000 2.596 96 S HA 0.911 5.292 4.470 -0.148 0.000 0.270 96 S C -0.502 174.100 174.600 0.003 0.000 1.155 96 S CA 0.123 58.310 58.200 -0.022 0.000 0.827 96 S CB 1.477 64.660 63.200 -0.028 0.000 1.130 96 S HN 2.197 nan 8.310 nan 0.000 0.467 97 T N -1.818 112.736 114.554 -0.000 0.000 2.883 97 T HA 0.924 5.186 4.350 -0.148 0.000 0.296 97 T C 0.353 175.051 174.700 -0.004 0.000 1.117 97 T CA -0.218 61.889 62.100 0.012 0.000 1.006 97 T CB 1.259 70.136 68.868 0.015 0.000 1.191 97 T HN 1.376 nan 8.240 nan 0.000 0.508 98 G N -0.116 108.681 108.800 -0.005 0.000 3.418 98 G HA2 0.470 4.341 3.960 -0.148 0.000 0.179 98 G HA3 0.470 4.341 3.960 -0.148 0.000 0.179 98 G C 0.200 175.069 174.900 -0.053 0.000 1.212 98 G CA -0.480 44.604 45.100 -0.026 0.000 0.935 98 G HN 0.649 nan 8.290 nan 0.000 0.716 99 L N -0.205 120.970 121.223 -0.080 0.000 2.093 99 L HA 0.294 4.545 4.340 -0.148 0.000 0.208 99 L C 0.691 177.361 176.870 -0.332 0.000 1.085 99 L CA 1.055 55.773 54.840 -0.203 0.000 0.755 99 L CB -0.515 41.401 42.059 -0.238 0.000 0.904 99 L HN 0.349 nan 8.230 nan 0.000 0.435 100 Y N -0.115 120.118 120.300 -0.112 0.000 2.458 100 Y HA 0.490 4.951 4.550 -0.148 0.000 0.322 100 Y C 0.458 176.335 175.900 -0.038 0.000 1.259 100 Y CA -0.915 57.146 58.100 -0.066 0.000 1.302 100 Y CB 0.694 39.105 38.460 -0.081 0.000 1.314 100 Y HN -0.089 nan 8.280 nan 0.000 0.509 101 K N 0.097 120.589 120.400 0.154 0.000 2.533 101 K HA 0.633 4.864 4.320 -0.148 0.000 0.284 101 K C -1.754 174.910 176.600 0.107 0.000 1.025 101 K CA -0.902 55.441 56.287 0.094 0.000 0.900 101 K CB 2.970 35.495 32.500 0.043 0.000 1.519 101 K HN 0.847 nan 8.250 nan 0.000 0.432 102 E N -0.587 119.666 120.200 0.088 0.000 2.432 102 E HA 0.244 4.505 4.350 -0.148 0.000 0.279 102 E C -1.346 175.304 176.600 0.084 0.000 1.099 102 E CA -0.960 55.498 56.400 0.097 0.000 0.859 102 E CB 1.184 30.956 29.700 0.121 0.000 1.402 102 E HN 0.679 nan 8.360 nan 0.000 0.451 103 T N -0.808 113.804 114.554 0.095 0.000 2.845 103 T HA 0.468 4.729 4.350 -0.148 0.000 0.288 103 T C -0.413 174.352 174.700 0.110 0.000 0.980 103 T CA -0.758 61.394 62.100 0.087 0.000 1.071 103 T CB 0.228 69.150 68.868 0.090 0.000 0.941 103 T HN 0.481 nan 8.240 nan 0.000 0.487 104 N N 1.840 120.589 118.700 0.081 0.000 2.976 104 N HA 0.296 4.947 4.740 -0.148 0.000 0.255 104 N C -0.990 174.562 175.510 0.071 0.000 1.312 104 N CA -0.583 52.517 53.050 0.084 0.000 0.897 104 N CB 1.048 39.553 38.487 0.030 0.000 1.184 104 N HN 0.587 nan 8.380 nan 0.000 0.497 105 T N 1.744 116.375 114.554 0.128 0.000 2.799 105 T HA 0.365 4.626 4.350 -0.148 0.000 0.286 105 T C 0.127 174.929 174.700 0.169 0.000 0.973 105 T CA -0.335 61.832 62.100 0.111 0.000 1.035 105 T CB 1.019 69.960 68.868 0.122 0.000 0.932 105 T HN 0.126 nan 8.240 nan 0.000 0.469 106 I N 4.386 125.012 120.570 0.094 0.000 2.354 106 I HA 0.259 4.340 4.170 -0.148 0.000 0.292 106 I C 0.422 176.691 176.117 0.253 0.000 0.989 106 I CA -0.607 60.797 61.300 0.173 0.000 1.188 106 I CB 1.502 39.505 38.000 0.006 0.000 1.342 106 I HN 0.559 nan 8.210 nan 0.000 0.457 107 L N 4.406 125.836 121.223 0.345 0.000 2.463 107 L HA 0.141 4.393 4.340 -0.148 0.000 0.219 107 L C 0.701 177.848 176.870 0.462 0.000 1.088 107 L CA 0.568 55.622 54.840 0.356 0.000 0.849 107 L CB -0.124 42.069 42.059 0.224 0.000 1.012 107 L HN 0.798 nan 8.230 nan 0.000 0.468 108 S N -2.837 113.184 115.700 0.535 0.000 2.578 108 S HA 0.552 4.933 4.470 -0.148 0.000 0.272 108 S C -2.134 172.900 174.600 0.724 0.000 1.145 108 S CA -0.803 57.715 58.200 0.531 0.000 0.835 108 S CB 1.574 64.965 63.200 0.319 0.000 1.104 108 S HN 0.091 nan 8.310 nan 0.000 0.458 109 W N 2.104 123.701 121.300 0.495 0.000 3.624 109 W HA 0.679 5.258 4.660 -0.135 0.000 0.312 109 W C -1.460 175.288 176.519 0.383 0.000 1.203 109 W CA -0.061 57.598 57.345 0.523 0.000 1.225 109 W CB 1.430 31.287 29.460 0.662 0.000 1.321 109 W HN 1.374 nan 8.180 nan 0.000 0.506 110 S N 4.718 120.540 115.700 0.203 0.000 2.570 110 S HA 0.895 5.276 4.470 -0.148 0.000 0.286 110 S C -1.668 172.661 174.600 -0.453 0.000 1.099 110 S CA -0.642 57.381 58.200 -0.295 0.000 0.913 110 S CB 2.657 65.813 63.200 -0.072 0.000 1.085 110 S HN 0.759 nan 8.310 nan 0.000 0.480 111 F N 0.588 119.849 119.950 -1.148 0.000 2.608 111 F HA 0.688 5.133 4.527 -0.136 0.000 0.309 111 F C -1.384 174.083 175.800 -0.556 0.000 1.103 111 F CA -0.017 57.460 58.000 -0.871 0.000 0.954 111 F CB 2.182 40.443 39.000 -1.231 0.000 1.267 111 F HN 0.758 nan 8.300 nan 0.000 0.444 112 T N 3.536 117.521 114.554 -0.947 0.000 3.011 112 T HA 0.468 4.729 4.350 -0.148 0.000 0.303 112 T C -1.380 172.859 174.700 -0.769 0.000 0.997 112 T CA -0.709 61.032 62.100 -0.598 0.000 1.007 112 T CB 1.528 70.226 68.868 -0.283 0.000 1.017 112 T HN 0.571 nan 8.240 nan 0.000 0.443 113 S N 2.512 117.919 115.700 -0.489 0.000 2.500 113 S HA 0.703 5.084 4.470 -0.148 0.000 0.301 113 S C -1.108 173.447 174.600 -0.075 0.000 1.092 113 S CA -0.778 57.283 58.200 -0.232 0.000 1.030 113 S CB 0.706 63.887 63.200 -0.033 0.000 1.031 113 S HN 0.562 nan 8.310 nan 0.000 0.483 114 K N 2.391 122.769 120.400 -0.037 0.000 2.422 114 K HA 0.621 4.852 4.320 -0.148 0.000 0.251 114 K C -1.809 174.774 176.600 -0.029 0.000 0.933 114 K CA -0.811 55.455 56.287 -0.035 0.000 0.798 114 K CB 2.083 34.551 32.500 -0.053 0.000 1.238 114 K HN 0.426 nan 8.250 nan 0.000 0.428 115 L N 2.946 124.140 121.223 -0.049 0.000 2.446 115 L HA 0.333 4.584 4.340 -0.148 0.000 0.268 115 L C -1.469 175.353 176.870 -0.081 0.000 0.975 115 L CA -0.500 54.295 54.840 -0.076 0.000 0.848 115 L CB 1.362 43.337 42.059 -0.140 0.000 1.225 115 L HN 0.399 nan 8.230 nan 0.000 0.410 116 K N 2.957 123.303 120.400 -0.089 0.000 2.281 116 K HA 0.660 4.891 4.320 -0.148 0.000 0.272 116 K C -0.492 176.061 176.600 -0.078 0.000 1.048 116 K CA -0.065 56.155 56.287 -0.112 0.000 0.898 116 K CB 1.059 33.459 32.500 -0.167 0.000 1.128 116 K HN 0.633 nan 8.250 nan 0.000 0.460 117 S N 2.010 117.676 115.700 -0.057 0.000 2.521 117 S HA 0.168 4.549 4.470 -0.148 0.000 0.278 117 S C -0.159 174.432 174.600 -0.015 0.000 1.140 117 S CA -0.780 57.403 58.200 -0.029 0.000 1.028 117 S CB 0.197 63.389 63.200 -0.013 0.000 1.203 117 S HN 0.834 nan 8.310 nan 0.000 0.491 118 N N 1.545 120.248 118.700 0.005 0.000 3.059 118 N HA 0.043 4.694 4.740 -0.148 0.000 0.321 118 N C -0.855 174.664 175.510 0.015 0.000 1.224 118 N CA 0.173 53.230 53.050 0.013 0.000 1.197 118 N CB -0.375 38.126 38.487 0.023 0.000 1.453 118 N HN 0.157 nan 8.380 nan 0.000 0.544 119 S N -0.777 114.929 115.700 0.011 0.000 2.636 119 S HA 0.229 4.611 4.470 -0.148 0.000 0.268 119 S C -0.527 174.089 174.600 0.027 0.000 1.159 119 S CA -0.837 57.376 58.200 0.021 0.000 0.815 119 S CB 1.260 64.477 63.200 0.028 0.000 1.130 119 S HN 0.268 nan 8.310 nan 0.000 0.471 120 T N 3.084 117.664 114.554 0.043 0.000 3.842 120 T HA 0.227 4.488 4.350 -0.148 0.000 0.267 120 T C -0.015 174.767 174.700 0.137 0.000 1.173 120 T CA 0.469 62.608 62.100 0.066 0.000 1.142 120 T CB -0.973 67.927 68.868 0.053 0.000 1.191 120 T HN 0.722 nan 8.240 nan 0.000 0.895 121 H N 1.213 120.283 119.070 -0.001 0.000 3.060 121 H HA -0.123 4.340 4.556 -0.156 0.000 0.338 121 H C -0.558 174.770 175.328 -0.000 0.000 1.327 121 H CA 0.259 56.305 56.048 -0.003 0.000 1.227 121 H CB -0.987 28.771 29.762 -0.006 0.000 1.481 121 H HN 0.488 nan 8.280 nan 0.000 0.450 122 E N 1.385 121.584 120.200 -0.002 0.000 2.070 122 E HA 0.349 4.610 4.350 -0.148 0.000 0.261 122 E C -0.462 176.121 176.600 -0.027 0.000 0.926 122 E CA -0.249 56.165 56.400 0.023 0.000 0.760 122 E CB 0.736 30.453 29.700 0.030 0.000 1.133 122 E HN 0.350 nan 8.360 nan 0.000 0.420 123 T N 2.636 117.183 114.554 -0.012 0.000 2.902 123 T HA 0.547 4.808 4.350 -0.148 0.000 0.283 123 T C -0.148 174.556 174.700 0.008 0.000 1.009 123 T CA -0.926 61.155 62.100 -0.032 0.000 1.051 123 T CB 0.847 69.693 68.868 -0.037 0.000 0.999 123 T HN 0.165 nan 8.240 nan 0.000 0.474 124 N N 0.620 119.320 118.700 -0.001 0.000 2.314 124 N HA 0.772 5.423 4.740 -0.148 0.000 0.304 124 N C -1.128 174.395 175.510 0.022 0.000 1.073 124 N CA -0.555 52.511 53.050 0.027 0.000 0.822 124 N CB 1.901 40.410 38.487 0.036 0.000 1.280 124 N HN 0.912 nan 8.380 nan 0.000 0.489 125 A N 0.911 123.759 122.820 0.046 0.000 2.572 125 A HA 0.777 5.008 4.320 -0.148 0.000 0.295 125 A C -1.903 175.730 177.584 0.082 0.000 1.072 125 A CA -0.482 51.579 52.037 0.041 0.000 0.691 125 A CB 1.199 20.209 19.000 0.016 0.000 1.291 125 A HN 0.535 nan 8.150 nan 0.000 0.404 126 L N 1.330 122.604 121.223 0.085 0.000 2.464 126 L HA 0.813 5.064 4.340 -0.148 0.000 0.266 126 L C -1.300 175.629 176.870 0.098 0.000 0.965 126 L CA -0.076 54.849 54.840 0.141 0.000 0.833 126 L CB 2.065 44.268 42.059 0.239 0.000 1.296 126 L HN 0.964 nan 8.230 nan 0.000 0.405 127 H N 4.351 123.400 119.070 -0.034 0.000 2.856 127 H HA 0.705 5.238 4.556 -0.038 0.000 0.355 127 H C -1.838 173.398 175.328 -0.152 0.000 1.079 127 H CA -0.698 55.252 56.048 -0.164 0.000 1.240 127 H CB 1.331 31.003 29.762 -0.151 0.000 1.701 127 H HN 0.519 nan 8.280 nan 0.000 0.527 128 F N 3.414 122.794 119.950 -0.952 0.000 2.588 128 F HA 0.679 5.122 4.527 -0.140 0.000 0.310 128 F C -1.657 173.466 175.800 -1.127 0.000 1.082 128 F CA -1.409 55.944 58.000 -1.079 0.000 0.929 128 F CB 1.745 40.045 39.000 -1.166 0.000 1.254 128 F HN 0.595 nan 8.300 nan 0.000 0.455 129 M N 4.068 123.209 119.600 -0.765 0.000 2.238 129 M HA 0.625 5.016 4.480 -0.148 0.000 0.278 129 M C -2.588 173.395 176.300 -0.528 0.000 1.040 129 M CA -0.233 54.751 55.300 -0.526 0.000 0.969 129 M CB 1.596 34.021 32.600 -0.292 0.000 1.694 129 M HN 0.625 nan 8.290 nan 0.000 0.472 130 F N 3.838 123.772 119.950 -0.027 0.000 2.460 130 F HA 0.467 4.916 4.527 -0.130 0.000 0.341 130 F C 0.612 176.302 175.800 -0.184 0.000 1.130 130 F CA -0.668 57.212 58.000 -0.200 0.000 0.962 130 F CB 1.277 40.026 39.000 -0.417 0.000 1.171 130 F HN 0.604 nan 8.300 nan 0.000 0.436 131 N N 2.229 120.921 118.700 -0.012 0.000 2.203 131 N HA 0.060 4.711 4.740 -0.148 0.000 0.207 131 N C -0.627 174.870 175.510 -0.022 0.000 1.130 131 N CA 0.284 53.350 53.050 0.026 0.000 0.861 131 N CB 0.769 39.279 38.487 0.039 0.000 1.005 131 N HN 0.691 nan 8.380 nan 0.000 0.507 132 Q N -0.225 119.457 119.800 -0.196 0.000 2.541 132 Q HA 0.196 4.447 4.340 -0.148 0.000 0.259 132 Q C -1.856 173.945 176.000 -0.332 0.000 0.974 132 Q CA -0.390 55.335 55.803 -0.130 0.000 0.955 132 Q CB 0.851 29.587 28.738 -0.004 0.000 1.517 132 Q HN -0.097 nan 8.270 nan 0.000 0.412 133 F N 0.814 120.828 119.950 0.106 0.000 2.450 133 F HA 0.589 5.029 4.527 -0.144 0.000 0.332 133 F C 0.459 176.285 175.800 0.043 0.000 1.093 133 F CA -0.385 57.644 58.000 0.049 0.000 1.003 133 F CB 2.154 41.157 39.000 0.005 0.000 1.151 133 F HN 0.342 nan 8.300 nan 0.000 0.474 134 S N 1.076 116.886 115.700 0.184 0.000 2.722 134 S HA 0.322 4.703 4.470 -0.148 0.000 0.292 134 S C 0.816 175.476 174.600 0.100 0.000 1.135 134 S CA -1.055 57.214 58.200 0.115 0.000 1.003 134 S CB 1.695 64.944 63.200 0.081 0.000 1.067 134 S HN 0.582 nan 8.310 nan 0.000 0.546 135 K N 0.408 120.849 120.400 0.068 0.000 2.209 135 K HA -0.035 4.197 4.320 -0.148 0.000 0.204 135 K C -0.072 176.551 176.600 0.038 0.000 1.048 135 K CA 1.133 57.449 56.287 0.049 0.000 0.940 135 K CB 0.063 32.585 32.500 0.037 0.000 0.729 135 K HN 0.413 nan 8.250 nan 0.000 0.451 136 D N 0.453 120.877 120.400 0.040 0.000 2.363 136 D HA 0.049 4.600 4.640 -0.148 0.000 0.258 136 D C -1.521 174.800 176.300 0.035 0.000 1.259 136 D CA -0.399 53.618 54.000 0.028 0.000 0.921 136 D CB 0.856 41.666 40.800 0.017 0.000 1.201 136 D HN -0.201 nan 8.370 nan 0.000 0.524 137 Q N 2.597 122.423 119.800 0.042 0.000 2.490 137 Q HA 0.227 4.478 4.340 -0.148 0.000 0.226 137 Q C 0.761 176.776 176.000 0.026 0.000 1.132 137 Q CA -0.171 55.662 55.803 0.049 0.000 0.928 137 Q CB 0.916 29.692 28.738 0.063 0.000 1.299 137 Q HN 0.088 nan 8.270 nan 0.000 0.528 138 K N 1.000 121.401 120.400 0.001 0.000 2.209 138 K HA -0.134 4.097 4.320 -0.148 0.000 0.204 138 K C 0.500 177.037 176.600 -0.105 0.000 1.048 138 K CA 1.436 57.690 56.287 -0.055 0.000 0.940 138 K CB 0.237 32.677 32.500 -0.100 0.000 0.729 138 K HN 0.675 nan 8.250 nan 0.000 0.451 139 D N -0.595 119.778 120.400 -0.045 0.000 2.319 139 D HA -0.012 4.539 4.640 -0.148 0.000 0.230 139 D C -0.119 176.201 176.300 0.034 0.000 1.094 139 D CA 0.142 54.108 54.000 -0.057 0.000 0.856 139 D CB -0.059 40.773 40.800 0.053 0.000 0.915 139 D HN 0.072 nan 8.370 nan 0.000 0.517 140 L N 0.322 121.593 121.223 0.079 0.000 2.381 140 L HA 0.472 4.723 4.340 -0.148 0.000 0.268 140 L C -0.376 176.536 176.870 0.070 0.000 0.997 140 L CA -1.072 53.807 54.840 0.065 0.000 0.818 140 L CB 2.662 44.734 42.059 0.021 0.000 1.310 140 L HN -0.176 nan 8.230 nan 0.000 0.416 141 I N 4.149 124.727 120.570 0.014 0.000 2.307 141 I HA 0.305 4.386 4.170 -0.148 0.000 0.289 141 I C -0.389 175.717 176.117 -0.020 0.000 1.021 141 I CA -0.365 60.918 61.300 -0.028 0.000 1.224 141 I CB 1.082 39.007 38.000 -0.124 0.000 1.376 141 I HN 0.315 nan 8.210 nan 0.000 0.470 142 L N 7.052 128.263 121.223 -0.019 0.000 2.312 142 L HA 0.457 4.708 4.340 -0.148 0.000 0.281 142 L C -0.179 176.669 176.870 -0.036 0.000 1.070 142 L CA -0.479 54.342 54.840 -0.032 0.000 0.805 142 L CB 1.017 43.054 42.059 -0.037 0.000 1.174 142 L HN 0.566 nan 8.230 nan 0.000 0.434 143 Q N 1.409 121.184 119.800 -0.042 0.000 2.397 143 Q HA 0.608 4.859 4.340 -0.148 0.000 0.275 143 Q C 0.303 176.270 176.000 -0.054 0.000 1.090 143 Q CA -0.320 55.455 55.803 -0.047 0.000 0.809 143 Q CB 2.603 31.312 28.738 -0.049 0.000 1.362 143 Q HN 0.826 nan 8.270 nan 0.000 0.431 144 G N 2.100 110.869 108.800 -0.053 0.000 2.550 144 G HA2 -0.296 3.575 3.960 -0.148 0.000 0.277 144 G HA3 -0.296 3.575 3.960 -0.148 0.000 0.277 144 G C -0.180 174.692 174.900 -0.047 0.000 1.190 144 G CA 0.264 45.332 45.100 -0.053 0.000 0.971 144 G HN 0.744 nan 8.290 nan 0.000 0.559 145 D N 2.051 122.423 120.400 -0.047 0.000 2.319 145 D HA 0.439 4.991 4.640 -0.148 0.000 0.230 145 D C 1.342 177.614 176.300 -0.047 0.000 1.094 145 D CA 0.891 54.866 54.000 -0.042 0.000 0.856 145 D CB -0.221 40.556 40.800 -0.037 0.000 0.915 145 D HN 0.856 nan 8.370 nan 0.000 0.517 146 A N 0.997 123.782 122.820 -0.058 0.000 2.462 146 A HA 0.474 4.705 4.320 -0.148 0.000 0.243 146 A C 0.762 178.306 177.584 -0.066 0.000 1.076 146 A CA 0.047 52.040 52.037 -0.073 0.000 0.773 146 A CB 0.241 19.188 19.000 -0.088 0.000 1.010 146 A HN 0.176 nan 8.150 nan 0.000 0.493 147 T N -0.989 113.520 114.554 -0.075 0.000 2.889 147 T HA 0.735 4.996 4.350 -0.148 0.000 0.315 147 T C -0.284 174.370 174.700 -0.077 0.000 1.291 147 T CA -0.072 61.993 62.100 -0.058 0.000 1.028 147 T CB 1.337 70.185 68.868 -0.033 0.000 1.235 147 T HN 1.257 nan 8.240 nan 0.000 0.491 148 T N -2.154 112.373 114.554 -0.045 0.000 2.905 148 T HA 0.759 5.020 4.350 -0.148 0.000 0.283 148 T C 1.302 176.026 174.700 0.040 0.000 1.031 148 T CA -0.122 61.967 62.100 -0.019 0.000 1.002 148 T CB 0.981 69.865 68.868 0.027 0.000 1.200 148 T HN 2.224 nan 8.240 nan 0.000 0.560 149 G N 0.489 109.349 108.800 0.100 0.000 2.234 149 G HA2 -0.281 3.590 3.960 -0.148 0.000 0.260 149 G HA3 -0.281 3.590 3.960 -0.148 0.000 0.260 149 G C 0.352 175.298 174.900 0.078 0.000 0.987 149 G CA 0.270 45.428 45.100 0.095 0.000 0.625 149 G HN 1.233 nan 8.290 nan 0.000 0.532 150 T N 1.467 116.058 114.554 0.062 0.000 3.416 150 T HA 0.401 4.663 4.350 -0.148 0.000 0.247 150 T C 0.701 175.445 174.700 0.072 0.000 0.973 150 T CA 1.046 63.177 62.100 0.051 0.000 1.166 150 T CB 0.280 69.166 68.868 0.030 0.000 1.040 150 T HN 0.788 nan 8.240 nan 0.000 0.746 151 D N 1.788 122.231 120.400 0.073 0.000 3.041 151 D HA -0.186 4.365 4.640 -0.148 0.000 0.220 151 D C 1.263 177.628 176.300 0.108 0.000 1.157 151 D CA 1.962 56.009 54.000 0.079 0.000 0.876 151 D CB -1.358 39.486 40.800 0.073 0.000 1.107 151 D HN 1.001 nan 8.370 nan 0.000 0.422 152 G N -1.454 107.423 108.800 0.129 0.000 2.159 152 G HA2 -0.336 3.535 3.960 -0.148 0.000 0.256 152 G HA3 -0.336 3.535 3.960 -0.148 0.000 0.256 152 G C 0.299 175.377 174.900 0.297 0.000 0.977 152 G CA 0.347 45.555 45.100 0.180 0.000 0.652 152 G HN 0.583 nan 8.290 nan 0.000 0.531 153 N N -0.764 118.080 118.700 0.240 0.000 2.502 153 N HA 0.749 5.401 4.740 -0.148 0.000 0.280 153 N C -0.497 175.044 175.510 0.051 0.000 1.223 153 N CA -0.704 52.494 53.050 0.247 0.000 0.966 153 N CB 1.367 39.939 38.487 0.142 0.000 1.203 153 N HN 0.335 nan 8.380 nan 0.000 0.565 154 L N 0.734 121.833 121.223 -0.206 0.000 2.319 154 L HA 0.409 4.660 4.340 -0.148 0.000 0.281 154 L C -0.840 175.905 176.870 -0.207 0.000 1.005 154 L CA -0.297 54.277 54.840 -0.443 0.000 0.828 154 L CB 0.861 42.279 42.059 -1.068 0.000 1.227 154 L HN 0.300 nan 8.230 nan 0.000 0.415 155 E N 5.925 126.043 120.200 -0.136 0.000 2.081 155 E HA 0.219 4.480 4.350 -0.148 0.000 0.276 155 E C 0.642 177.186 176.600 -0.093 0.000 0.950 155 E CA -0.195 56.161 56.400 -0.074 0.000 0.776 155 E CB 1.779 31.458 29.700 -0.034 0.000 1.094 155 E HN 0.762 nan 8.360 nan 0.000 0.402 156 L N 1.398 122.567 121.223 -0.091 0.000 2.109 156 L HA -0.064 4.187 4.340 -0.148 0.000 0.207 156 L C 1.311 178.142 176.870 -0.066 0.000 1.086 156 L CA 1.077 55.859 54.840 -0.097 0.000 0.760 156 L CB -0.151 41.841 42.059 -0.111 0.000 0.910 156 L HN 0.405 nan 8.230 nan 0.000 0.437 157 T N -2.796 111.733 114.554 -0.041 0.000 2.950 157 T HA 0.388 4.649 4.350 -0.148 0.000 0.288 157 T C -0.109 174.579 174.700 -0.020 0.000 1.035 157 T CA -0.899 61.184 62.100 -0.030 0.000 1.028 157 T CB 2.008 70.866 68.868 -0.018 0.000 1.109 157 T HN -0.049 nan 8.240 nan 0.000 0.514 158 R N 0.631 121.120 120.500 -0.018 0.000 2.502 158 R HA 0.419 4.670 4.340 -0.148 0.000 0.292 158 R C -0.984 175.314 176.300 -0.003 0.000 0.998 158 R CA -0.010 56.082 56.100 -0.013 0.000 1.056 158 R CB -0.140 30.151 30.300 -0.015 0.000 0.939 158 R HN 0.530 nan 8.270 nan 0.000 0.411 159 V N 3.376 123.290 119.914 -0.000 0.000 2.715 159 V HA 0.274 4.305 4.120 -0.148 0.000 0.310 159 V C -0.250 175.848 176.094 0.006 0.000 1.054 159 V CA -0.637 61.668 62.300 0.008 0.000 0.928 159 V CB 2.363 34.194 31.823 0.014 0.000 1.007 159 V HN 0.864 nan 8.190 nan 0.000 0.437 160 S N 2.099 117.804 115.700 0.008 0.000 2.601 160 S HA 0.163 4.545 4.470 -0.148 0.000 0.271 160 S C 1.398 176.004 174.600 0.010 0.000 1.305 160 S CA -0.358 57.846 58.200 0.007 0.000 1.022 160 S CB 1.483 64.686 63.200 0.006 0.000 0.940 160 S HN 0.864 nan 8.310 nan 0.000 0.525 161 S N 2.912 118.617 115.700 0.008 0.000 2.392 161 S HA -0.214 4.168 4.470 -0.148 0.000 0.232 161 S C 2.014 176.622 174.600 0.013 0.000 1.041 161 S CA 1.685 59.891 58.200 0.010 0.000 1.026 161 S CB -0.511 62.693 63.200 0.008 0.000 0.845 161 S HN 0.881 nan 8.310 nan 0.000 0.465 162 N N 1.137 119.844 118.700 0.012 0.000 2.270 162 N HA 0.003 4.654 4.740 -0.148 0.000 0.181 162 N C 1.172 176.694 175.510 0.019 0.000 1.016 162 N CA 1.372 54.431 53.050 0.015 0.000 0.870 162 N CB -0.258 38.237 38.487 0.012 0.000 0.979 162 N HN 0.533 nan 8.380 nan 0.000 0.431 163 G N -0.686 108.125 108.800 0.020 0.000 2.240 163 G HA2 -0.108 3.764 3.960 -0.148 0.000 0.181 163 G HA3 -0.108 3.764 3.960 -0.148 0.000 0.181 163 G C -0.736 174.180 174.900 0.026 0.000 1.028 163 G CA -0.202 44.913 45.100 0.025 0.000 0.760 163 G HN 0.349 nan 8.290 nan 0.000 0.508 164 S N 2.731 118.443 115.700 0.021 0.000 2.462 164 S HA 0.696 5.077 4.470 -0.148 0.000 0.294 164 S C -2.082 172.529 174.600 0.019 0.000 1.144 164 S CA -1.051 57.161 58.200 0.021 0.000 1.088 164 S CB 2.419 65.628 63.200 0.015 0.000 1.009 164 S HN 0.303 nan 8.310 nan 0.000 0.484 165 P HA 0.117 nan 4.420 nan 0.000 0.272 165 P C -1.027 176.279 177.300 0.012 0.000 1.223 165 P CA -0.426 62.688 63.100 0.023 0.000 0.784 165 P CB 0.535 32.258 31.700 0.037 0.000 0.923 166 Q N 0.348 120.151 119.800 0.005 0.000 2.297 166 Q HA 0.577 4.828 4.340 -0.148 0.000 0.268 166 Q C 0.512 176.507 176.000 -0.009 0.000 1.045 166 Q CA -0.649 55.150 55.803 -0.006 0.000 0.861 166 Q CB 1.835 30.567 28.738 -0.010 0.000 1.344 166 Q HN 0.556 nan 8.270 nan 0.000 0.452 167 G N -0.477 108.310 108.800 -0.022 0.000 2.511 167 G HA2 0.363 4.234 3.960 -0.148 0.000 0.316 167 G HA3 0.363 4.234 3.960 -0.148 0.000 0.316 167 G C -0.341 174.542 174.900 -0.029 0.000 1.210 167 G CA -0.535 44.548 45.100 -0.028 0.000 0.969 167 G HN 0.600 nan 8.290 nan 0.000 0.492 168 S N -1.635 114.046 115.700 -0.031 0.000 3.614 168 S HA -0.172 4.209 4.470 -0.148 0.000 0.360 168 S C 0.409 174.992 174.600 -0.028 0.000 1.023 168 S CA 1.019 59.201 58.200 -0.031 0.000 1.114 168 S CB -1.452 61.727 63.200 -0.034 0.000 0.907 168 S HN 0.998 nan 8.310 nan 0.000 0.470 169 S N 0.154 115.839 115.700 -0.025 0.000 2.532 169 S HA 0.840 5.221 4.470 -0.148 0.000 0.301 169 S C -0.357 174.223 174.600 -0.035 0.000 1.083 169 S CA -0.181 58.002 58.200 -0.028 0.000 1.025 169 S CB 1.450 64.637 63.200 -0.022 0.000 1.056 169 S HN 0.840 nan 8.310 nan 0.000 0.494 170 V N 0.706 120.593 119.914 -0.045 0.000 2.932 170 V HA 0.992 5.023 4.120 -0.148 0.000 0.307 170 V C 0.015 176.069 176.094 -0.067 0.000 1.147 170 V CA -0.553 61.711 62.300 -0.061 0.000 0.951 170 V CB 1.156 32.935 31.823 -0.073 0.000 1.031 170 V HN 1.121 nan 8.190 nan 0.000 0.426 171 G N 2.485 111.237 108.800 -0.079 0.000 2.703 171 G HA2 0.802 4.673 3.960 -0.148 0.000 0.294 171 G HA3 0.802 4.673 3.960 -0.148 0.000 0.294 171 G C -1.572 173.274 174.900 -0.090 0.000 1.451 171 G CA -0.960 44.093 45.100 -0.079 0.000 0.869 171 G HN 0.787 nan 8.290 nan 0.000 0.516 172 R N -0.882 119.573 120.500 -0.075 0.000 2.817 172 R HA 0.846 5.098 4.340 -0.148 0.000 0.268 172 R C -1.154 175.121 176.300 -0.041 0.000 1.027 172 R CA -0.862 55.213 56.100 -0.042 0.000 0.928 172 R CB 2.586 32.891 30.300 0.008 0.000 1.228 172 R HN 0.988 nan 8.270 nan 0.000 0.469 173 A N 1.692 124.495 122.820 -0.029 0.000 2.442 173 A HA 0.562 4.793 4.320 -0.148 0.000 0.284 173 A C -1.635 175.969 177.584 0.034 0.000 1.058 173 A CA -0.564 51.459 52.037 -0.024 0.000 0.738 173 A CB 0.767 19.718 19.000 -0.081 0.000 1.242 173 A HN 0.343 nan 8.150 nan 0.000 0.421 174 L N 2.071 123.331 121.223 0.060 0.000 2.331 174 L HA 0.619 4.870 4.340 -0.148 0.000 0.275 174 L C -0.047 176.901 176.870 0.129 0.000 1.022 174 L CA -0.441 54.435 54.840 0.061 0.000 0.812 174 L CB 1.093 43.135 42.059 -0.029 0.000 1.257 174 L HN 0.682 nan 8.230 nan 0.000 0.435 175 F N 0.895 120.839 119.950 -0.008 0.000 2.471 175 F HA 0.060 4.505 4.527 -0.137 0.000 0.353 175 F C 1.100 176.844 175.800 -0.094 0.000 1.113 175 F CA -0.050 57.848 58.000 -0.170 0.000 1.262 175 F CB 0.453 39.163 39.000 -0.484 0.000 1.146 175 F HN 0.482 nan 8.300 nan 0.000 0.578 176 Y N 4.080 123.821 120.300 -0.932 0.000 2.151 176 Y HA -0.044 4.416 4.550 -0.150 0.000 0.284 176 Y C 1.164 176.750 175.900 -0.523 0.000 1.166 176 Y CA 1.591 59.296 58.100 -0.658 0.000 1.163 176 Y CB -0.468 37.633 38.460 -0.600 0.000 0.974 176 Y HN 0.577 nan 8.280 nan 0.000 0.511 177 A N 0.380 122.882 122.820 -0.530 0.000 2.310 177 A HA 0.463 4.694 4.320 -0.148 0.000 0.299 177 A C -2.426 175.204 177.584 0.077 0.000 1.147 177 A CA -1.553 50.425 52.037 -0.097 0.000 0.818 177 A CB 0.007 19.047 19.000 0.065 0.000 1.096 177 A HN 0.108 nan 8.150 nan 0.000 0.495 178 P HA 0.326 nan 4.420 nan 0.000 0.272 178 P C -0.907 176.638 177.300 0.408 0.000 1.230 178 P CA -0.102 63.134 63.100 0.226 0.000 0.788 178 P CB 0.742 32.561 31.700 0.197 0.000 0.949 179 V N 1.255 121.378 119.914 0.347 0.000 2.540 179 V HA 0.211 4.242 4.120 -0.148 0.000 0.302 179 V C -0.142 175.927 176.094 -0.042 0.000 1.035 179 V CA -0.510 61.933 62.300 0.238 0.000 0.873 179 V CB 1.344 33.292 31.823 0.207 0.000 0.992 179 V HN 0.564 nan 8.190 nan 0.000 0.428 180 H N 3.605 122.364 119.070 -0.518 0.000 2.969 180 H HA 0.255 4.722 4.556 -0.149 0.000 0.269 180 H C 0.795 175.854 175.328 -0.448 0.000 1.223 180 H CA -0.542 54.865 56.048 -1.069 0.000 1.400 180 H CB 0.930 29.954 29.762 -1.231 0.000 1.500 180 H HN 0.659 nan 8.280 nan 0.000 0.486 181 I N 6.175 126.655 120.570 -0.151 0.000 2.500 181 I HA -0.058 4.024 4.170 -0.148 0.000 0.252 181 I C 0.122 176.326 176.117 0.145 0.000 1.142 181 I CA 0.659 61.986 61.300 0.045 0.000 1.451 181 I CB 0.054 38.123 38.000 0.116 0.000 1.093 181 I HN 0.573 nan 8.210 nan 0.000 0.430 182 W N -0.244 121.009 121.300 -0.078 0.000 3.042 182 W HA 0.656 5.225 4.660 -0.150 0.000 0.342 182 W C -1.105 175.299 176.519 -0.191 0.000 1.240 182 W CA -0.890 56.400 57.345 -0.092 0.000 1.166 182 W CB 0.930 30.398 29.460 0.014 0.000 1.469 182 W HN -0.068 nan 8.180 nan 0.000 0.579 183 E N -0.043 120.324 120.200 0.278 0.000 2.381 183 E HA 0.298 4.559 4.350 -0.148 0.000 0.286 183 E C -0.315 176.458 176.600 0.288 0.000 0.960 183 E CA -0.377 56.102 56.400 0.132 0.000 0.793 183 E CB 2.107 31.671 29.700 -0.227 0.000 1.225 183 E HN 0.297 nan 8.360 nan 0.000 0.420 184 S N 1.376 117.272 115.700 0.326 0.000 2.419 184 S HA -0.148 4.233 4.470 -0.148 0.000 0.233 184 S C 1.537 176.207 174.600 0.117 0.000 1.016 184 S CA 1.271 59.605 58.200 0.224 0.000 0.974 184 S CB -0.193 63.142 63.200 0.226 0.000 0.786 184 S HN 0.607 nan 8.310 nan 0.000 0.492 185 S N 0.955 116.709 115.700 0.090 0.000 2.631 185 S HA 0.504 4.885 4.470 -0.148 0.000 0.217 185 S C 0.478 175.094 174.600 0.026 0.000 0.958 185 S CA -0.191 58.040 58.200 0.052 0.000 0.920 185 S CB -0.176 63.053 63.200 0.048 0.000 0.776 185 S HN 0.414 nan 8.310 nan 0.000 0.517 186 A N 0.764 123.600 122.820 0.027 0.000 2.327 186 A HA 0.655 4.886 4.320 -0.148 0.000 0.283 186 A C 1.110 178.693 177.584 -0.002 0.000 1.127 186 A CA -0.631 51.406 52.037 -0.001 0.000 0.810 186 A CB 0.772 19.770 19.000 -0.003 0.000 1.066 186 A HN 0.248 nan 8.150 nan 0.000 0.492 187 V N 2.182 122.081 119.914 -0.025 0.000 2.379 187 V HA 0.016 4.047 4.120 -0.148 0.000 0.243 187 V C 0.525 176.597 176.094 -0.035 0.000 1.035 187 V CA 1.404 63.686 62.300 -0.030 0.000 1.035 187 V CB -0.472 31.322 31.823 -0.047 0.000 0.673 187 V HN 0.643 nan 8.190 nan 0.000 0.457 188 V N -1.158 118.728 119.914 -0.046 0.000 2.925 188 V HA 0.928 4.959 4.120 -0.148 0.000 0.311 188 V C -0.617 175.459 176.094 -0.030 0.000 1.104 188 V CA -0.402 61.870 62.300 -0.046 0.000 0.954 188 V CB 1.497 33.280 31.823 -0.068 0.000 1.022 188 V HN 0.300 nan 8.190 nan 0.000 0.427 189 A N 2.320 125.139 122.820 -0.001 0.000 2.520 189 A HA 1.029 5.260 4.320 -0.148 0.000 0.298 189 A C -0.494 177.130 177.584 0.067 0.000 1.051 189 A CA -0.036 52.029 52.037 0.047 0.000 0.690 189 A CB 2.084 21.152 19.000 0.113 0.000 1.281 189 A HN 1.790 nan 8.150 nan 0.000 0.402 190 S N -0.000 115.750 115.700 0.084 0.000 2.567 190 S HA 0.878 5.259 4.470 -0.148 0.000 0.270 190 S C -0.924 173.743 174.600 0.112 0.000 1.152 190 S CA -0.566 57.664 58.200 0.050 0.000 0.835 190 S CB 1.123 64.284 63.200 -0.065 0.000 1.115 190 S HN 2.029 nan 8.310 nan 0.000 0.459 191 F N -0.964 118.995 119.950 0.014 0.000 2.631 191 F HA 0.898 5.332 4.527 -0.156 0.000 0.308 191 F C -1.014 174.697 175.800 -0.148 0.000 1.097 191 F CA -0.771 57.139 58.000 -0.150 0.000 0.952 191 F CB 1.530 40.477 39.000 -0.088 0.000 1.307 191 F HN 0.912 nan 8.300 nan 0.000 0.450 192 E N 1.800 121.974 120.200 -0.042 0.000 2.275 192 E HA 0.766 5.027 4.350 -0.148 0.000 0.270 192 E C -1.946 174.588 176.600 -0.111 0.000 0.882 192 E CA -1.071 55.252 56.400 -0.128 0.000 0.758 192 E CB 2.153 31.752 29.700 -0.168 0.000 1.195 192 E HN 1.167 nan 8.360 nan 0.000 0.419 193 A N 2.760 125.501 122.820 -0.131 0.000 2.435 193 A HA 0.812 5.043 4.320 -0.148 0.000 0.304 193 A C -1.042 176.482 177.584 -0.099 0.000 1.064 193 A CA -0.528 51.500 52.037 -0.015 0.000 0.727 193 A CB 2.215 21.128 19.000 -0.145 0.000 1.284 193 A HN 0.495 nan 8.150 nan 0.000 0.415 194 T N 1.596 116.258 114.554 0.179 0.000 2.993 194 T HA 0.676 4.937 4.350 -0.148 0.000 0.312 194 T C -1.134 173.876 174.700 0.516 0.000 1.115 194 T CA -0.242 61.978 62.100 0.199 0.000 1.027 194 T CB 0.902 69.861 68.868 0.152 0.000 1.116 194 T HN 1.247 nan 8.240 nan 0.000 0.464 195 F N -0.656 119.445 119.950 0.253 0.000 2.641 195 F HA 0.789 5.224 4.527 -0.152 0.000 0.308 195 F C -0.390 175.558 175.800 0.246 0.000 1.105 195 F CA -1.108 57.072 58.000 0.300 0.000 0.964 195 F CB 1.052 40.187 39.000 0.225 0.000 1.294 195 F HN 0.557 nan 8.300 nan 0.000 0.442 196 T N 0.803 115.571 114.554 0.357 0.000 2.859 196 T HA 0.830 5.091 4.350 -0.148 0.000 0.281 196 T C -0.913 173.955 174.700 0.279 0.000 1.005 196 T CA -0.538 61.620 62.100 0.096 0.000 1.025 196 T CB 1.654 70.533 68.868 0.019 0.000 0.977 196 T HN 0.921 nan 8.240 nan 0.000 0.458 197 F N 0.258 120.313 119.950 0.174 0.000 2.650 197 F HA 0.834 5.271 4.527 -0.150 0.000 0.320 197 F C -1.685 174.217 175.800 0.171 0.000 1.091 197 F CA -1.950 56.179 58.000 0.216 0.000 0.962 197 F CB 1.694 40.869 39.000 0.293 0.000 1.363 197 F HN 0.646 nan 8.300 nan 0.000 0.482 198 L N 2.991 124.449 121.223 0.393 0.000 2.491 198 L HA 0.556 4.808 4.340 -0.148 0.000 0.267 198 L C -1.656 175.412 176.870 0.332 0.000 0.971 198 L CA -0.483 54.532 54.840 0.293 0.000 0.857 198 L CB 1.553 43.718 42.059 0.177 0.000 1.226 198 L HN 0.688 nan 8.230 nan 0.000 0.408 199 I N 4.684 125.482 120.570 0.380 0.000 2.355 199 I HA 0.373 4.454 4.170 -0.148 0.000 0.288 199 I C -0.552 175.689 176.117 0.207 0.000 0.999 199 I CA -0.481 60.995 61.300 0.293 0.000 1.163 199 I CB 1.550 39.757 38.000 0.345 0.000 1.316 199 I HN 0.458 nan 8.210 nan 0.000 0.454 200 K N 4.142 124.632 120.400 0.150 0.000 2.371 200 K HA 0.696 4.928 4.320 -0.148 0.000 0.251 200 K C -0.928 175.729 176.600 0.095 0.000 0.934 200 K CA -0.751 55.602 56.287 0.109 0.000 0.798 200 K CB 2.587 35.141 32.500 0.091 0.000 1.204 200 K HN 0.438 nan 8.250 nan 0.000 0.427 201 S N 1.638 117.385 115.700 0.079 0.000 2.575 201 S HA 0.424 4.805 4.470 -0.148 0.000 0.278 201 S C -2.277 172.357 174.600 0.056 0.000 1.139 201 S CA -1.229 57.016 58.200 0.076 0.000 0.954 201 S CB 1.221 64.479 63.200 0.096 0.000 1.054 201 S HN 0.550 nan 8.310 nan 0.000 0.483 202 P HA 0.274 nan 4.420 nan 0.000 0.257 202 P C -0.359 176.961 177.300 0.033 0.000 1.241 202 P CA 0.005 63.126 63.100 0.034 0.000 0.816 202 P CB 0.074 31.791 31.700 0.028 0.000 1.150 203 D N 0.349 120.784 120.400 0.058 0.000 2.398 203 D HA 0.063 4.614 4.640 -0.148 0.000 0.247 203 D C 1.572 177.899 176.300 0.045 0.000 1.227 203 D CA 0.081 54.130 54.000 0.082 0.000 0.980 203 D CB 0.714 41.621 40.800 0.179 0.000 1.106 203 D HN -0.046 nan 8.370 nan 0.000 0.493 204 S N -0.871 114.844 115.700 0.026 0.000 2.453 204 S HA -0.056 4.325 4.470 -0.148 0.000 0.231 204 S C 0.199 174.536 174.600 -0.439 0.000 1.005 204 S CA 0.741 58.826 58.200 -0.192 0.000 0.949 204 S CB -0.302 62.779 63.200 -0.199 0.000 0.774 204 S HN 0.513 nan 8.310 nan 0.000 0.510 205 H N 0.359 119.514 119.070 0.141 0.000 3.026 205 H HA 0.486 4.953 4.556 -0.148 0.000 0.352 205 H C -3.210 172.192 175.328 0.123 0.000 1.090 205 H CA -1.688 54.396 56.048 0.061 0.000 1.268 205 H CB 1.940 31.654 29.762 -0.081 0.000 1.816 205 H HN 0.078 nan 8.280 nan 0.000 0.518 206 P HA 0.525 nan 4.420 nan 0.000 0.281 206 P C -1.274 176.155 177.300 0.215 0.000 1.249 206 P CA -0.501 62.716 63.100 0.194 0.000 0.810 206 P CB 1.326 33.111 31.700 0.141 0.000 1.008 207 A N 1.157 124.085 122.820 0.179 0.000 2.594 207 A HA 0.416 4.647 4.320 -0.148 0.000 0.296 207 A C -0.465 177.183 177.584 0.107 0.000 1.061 207 A CA -0.369 51.756 52.037 0.148 0.000 0.689 207 A CB 0.860 19.896 19.000 0.060 0.000 1.280 207 A HN 0.470 nan 8.150 nan 0.000 0.406 208 D N 0.175 120.629 120.400 0.089 0.000 2.473 208 D HA 0.409 4.960 4.640 -0.148 0.000 0.230 208 D C 0.742 177.109 176.300 0.111 0.000 1.097 208 D CA 1.428 55.492 54.000 0.106 0.000 0.861 208 D CB 1.490 42.331 40.800 0.067 0.000 1.114 208 D HN 1.372 nan 8.370 nan 0.000 0.500 209 G N 0.687 109.541 108.800 0.089 0.000 2.369 209 G HA2 0.148 4.019 3.960 -0.148 0.000 0.307 209 G HA3 0.148 4.019 3.960 -0.148 0.000 0.307 209 G C -1.666 173.245 174.900 0.018 0.000 1.327 209 G CA -0.907 44.240 45.100 0.078 0.000 0.963 209 G HN 0.012 nan 8.290 nan 0.000 0.590 210 I N 0.282 120.837 120.570 -0.026 0.000 2.740 210 I HA 0.765 4.846 4.170 -0.148 0.000 0.303 210 I C 0.371 176.456 176.117 -0.052 0.000 1.044 210 I CA -1.020 60.239 61.300 -0.069 0.000 1.064 210 I CB 2.211 40.144 38.000 -0.113 0.000 1.249 210 I HN 1.079 nan 8.210 nan 0.000 0.433 211 A N 4.176 126.965 122.820 -0.052 0.000 2.427 211 A HA 0.636 4.868 4.320 -0.148 0.000 0.298 211 A C -1.387 176.232 177.584 0.058 0.000 1.036 211 A CA -0.387 51.667 52.037 0.028 0.000 0.701 211 A CB 1.239 20.246 19.000 0.013 0.000 1.250 211 A HN 0.557 nan 8.150 nan 0.000 0.412 212 F N 4.035 123.997 119.950 0.021 0.000 2.411 212 F HA 0.725 5.164 4.527 -0.146 0.000 0.350 212 F C -0.759 175.120 175.800 0.132 0.000 1.114 212 F CA -1.225 56.765 58.000 -0.017 0.000 1.135 212 F CB 0.464 39.542 39.000 0.131 0.000 1.120 212 F HN 0.569 nan 8.300 nan 0.000 0.495 213 F N 5.304 124.673 119.950 -0.968 0.000 2.640 213 F HA 0.850 5.291 4.527 -0.143 0.000 0.324 213 F C -1.862 173.464 175.800 -0.789 0.000 1.077 213 F CA -1.917 55.648 58.000 -0.725 0.000 0.965 213 F CB 1.119 39.885 39.000 -0.390 0.000 1.351 213 F HN 0.270 nan 8.300 nan 0.000 0.487 214 I N 2.023 122.385 120.570 -0.347 0.000 2.582 214 I HA 0.654 4.735 4.170 -0.148 0.000 0.292 214 I C -0.666 175.447 176.117 -0.006 0.000 1.066 214 I CA -0.557 60.563 61.300 -0.300 0.000 1.053 214 I CB 2.227 40.106 38.000 -0.202 0.000 1.241 214 I HN 0.937 nan 8.210 nan 0.000 0.421 215 S N 3.724 119.427 115.700 0.004 0.000 2.705 215 S HA 0.502 4.883 4.470 -0.148 0.000 0.280 215 S C -1.186 173.442 174.600 0.047 0.000 1.174 215 S CA -1.117 57.134 58.200 0.084 0.000 0.823 215 S CB 1.523 64.838 63.200 0.192 0.000 1.162 215 S HN 0.646 nan 8.310 nan 0.000 0.487 216 N N 0.324 119.054 118.700 0.050 0.000 2.479 216 N HA 0.118 4.769 4.740 -0.148 0.000 0.257 216 N C 0.918 176.441 175.510 0.021 0.000 1.232 216 N CA -0.467 52.608 53.050 0.042 0.000 0.920 216 N CB 0.216 38.723 38.487 0.034 0.000 1.105 216 N HN 0.535 nan 8.380 nan 0.000 0.444 217 I N 0.855 121.434 120.570 0.014 0.000 2.113 217 I HA -0.333 3.748 4.170 -0.148 0.000 0.242 217 I C 1.556 177.646 176.117 -0.044 0.000 1.057 217 I CA 1.803 63.092 61.300 -0.019 0.000 1.314 217 I CB -0.472 37.509 38.000 -0.031 0.000 1.022 217 I HN 0.694 nan 8.210 nan 0.000 0.408 218 D N -0.430 119.946 120.400 -0.039 0.000 2.413 218 D HA 0.010 4.561 4.640 -0.148 0.000 0.237 218 D C 0.747 177.022 176.300 -0.040 0.000 1.171 218 D CA 0.060 54.031 54.000 -0.050 0.000 0.839 218 D CB -0.455 40.316 40.800 -0.049 0.000 0.950 218 D HN 0.172 nan 8.370 nan 0.000 0.499 219 S N 0.187 115.872 115.700 -0.025 0.000 2.572 219 S HA 0.370 4.751 4.470 -0.148 0.000 0.279 219 S C 0.086 174.660 174.600 -0.044 0.000 1.341 219 S CA -0.279 57.905 58.200 -0.027 0.000 1.043 219 S CB 0.445 63.653 63.200 0.014 0.000 0.887 219 S HN 0.495 nan 8.310 nan 0.000 0.516 220 S N 3.602 119.257 115.700 -0.074 0.000 2.638 220 S HA 0.538 4.920 4.470 -0.148 0.000 0.274 220 S C -0.652 173.875 174.600 -0.122 0.000 1.157 220 S CA -1.045 57.105 58.200 -0.083 0.000 0.826 220 S CB 0.370 63.529 63.200 -0.068 0.000 1.139 220 S HN 0.675 nan 8.310 nan 0.000 0.474 221 I N 2.207 122.704 120.570 -0.121 0.000 2.587 221 I HA 0.200 4.281 4.170 -0.148 0.000 0.284 221 I C -2.176 173.872 176.117 -0.116 0.000 1.134 221 I CA -1.324 59.891 61.300 -0.142 0.000 1.410 221 I CB -0.011 37.917 38.000 -0.120 0.000 1.392 221 I HN 0.453 nan 8.210 nan 0.000 0.545 222 P HA 0.112 nan 4.420 nan 0.000 0.276 222 P C -0.570 176.690 177.300 -0.068 0.000 1.230 222 P CA -0.230 62.817 63.100 -0.088 0.000 0.776 222 P CB 0.608 32.254 31.700 -0.090 0.000 0.888 223 S N 1.881 117.552 115.700 -0.049 0.000 2.549 223 S HA 0.331 4.712 4.470 -0.148 0.000 0.286 223 S C 1.484 176.064 174.600 -0.033 0.000 1.314 223 S CA 0.931 59.108 58.200 -0.040 0.000 1.062 223 S CB -0.325 62.857 63.200 -0.031 0.000 0.865 223 S HN 0.915 nan 8.310 nan 0.000 0.498 224 G N 2.171 110.952 108.800 -0.032 0.000 2.153 224 G HA2 -0.303 3.569 3.960 -0.148 0.000 0.252 224 G HA3 -0.303 3.569 3.960 -0.148 0.000 0.252 224 G C 0.463 175.350 174.900 -0.023 0.000 0.994 224 G CA 0.330 45.415 45.100 -0.025 0.000 0.698 224 G HN 1.115 nan 8.290 nan 0.000 0.521 225 S N 0.135 115.813 115.700 -0.036 0.000 2.768 225 S HA 0.443 4.824 4.470 -0.148 0.000 0.246 225 S C 1.080 175.657 174.600 -0.038 0.000 1.006 225 S CA 0.686 58.865 58.200 -0.035 0.000 1.075 225 S CB -0.141 63.019 63.200 -0.067 0.000 0.786 225 S HN 1.233 nan 8.310 nan 0.000 0.468 226 T N -1.708 112.828 114.554 -0.030 0.000 2.729 226 T HA 0.664 4.925 4.350 -0.148 0.000 0.298 226 T C 1.315 176.007 174.700 -0.013 0.000 1.013 226 T CA -0.090 61.993 62.100 -0.028 0.000 0.957 226 T CB -0.035 68.816 68.868 -0.028 0.000 1.130 226 T HN 1.104 nan 8.240 nan 0.000 0.526 227 G N 1.801 110.594 108.800 -0.011 0.000 2.611 227 G HA2 -0.400 3.472 3.960 -0.148 0.000 0.301 227 G HA3 -0.400 3.472 3.960 -0.148 0.000 0.301 227 G C 0.798 175.710 174.900 0.020 0.000 1.233 227 G CA 0.952 46.051 45.100 -0.001 0.000 0.993 227 G HN 1.211 nan 8.290 nan 0.000 0.553 228 R N 0.531 121.051 120.500 0.033 0.000 2.241 228 R HA 0.219 4.471 4.340 -0.148 0.000 0.224 228 R C 2.355 178.700 176.300 0.075 0.000 1.101 228 R CA 1.873 58.013 56.100 0.065 0.000 0.995 228 R CB -0.437 29.909 30.300 0.076 0.000 0.870 228 R HN 0.472 nan 8.270 nan 0.000 0.463 229 L N 0.548 121.812 121.223 0.067 0.000 2.599 229 L HA 0.127 4.378 4.340 -0.148 0.000 0.230 229 L C 0.095 177.026 176.870 0.101 0.000 1.141 229 L CA -0.149 54.761 54.840 0.117 0.000 0.877 229 L CB -0.219 41.894 42.059 0.090 0.000 1.009 229 L HN 0.121 nan 8.230 nan 0.000 0.447 230 L N 0.898 122.143 121.223 0.037 0.000 4.137 230 L HA -0.283 3.968 4.340 -0.148 0.000 0.421 230 L C 1.321 178.118 176.870 -0.122 0.000 1.162 230 L CA 1.106 55.934 54.840 -0.020 0.000 0.978 230 L CB -2.319 39.750 42.059 0.016 0.000 1.957 230 L HN 0.538 nan 8.230 nan 0.000 0.978 231 G N -2.185 106.535 108.800 -0.133 0.000 2.168 231 G HA2 -0.351 3.521 3.960 -0.148 0.000 0.263 231 G HA3 -0.351 3.521 3.960 -0.148 0.000 0.263 231 G C 0.878 175.556 174.900 -0.370 0.000 0.977 231 G CA 0.581 45.553 45.100 -0.212 0.000 0.659 231 G HN 0.485 nan 8.290 nan 0.000 0.533 232 L N -2.227 118.726 121.223 -0.450 0.000 2.577 232 L HA 0.482 4.733 4.340 -0.148 0.000 0.225 232 L C 0.718 177.007 176.870 -0.969 0.000 1.053 232 L CA 0.082 54.414 54.840 -0.847 0.000 0.866 232 L CB 0.195 41.547 42.059 -1.178 0.000 1.132 232 L HN 0.124 nan 8.230 nan 0.000 0.486 233 F N -0.654 119.219 119.950 -0.128 0.000 2.556 233 F HA 0.417 4.855 4.527 -0.148 0.000 0.327 233 F C -1.813 173.946 175.800 -0.070 0.000 1.059 233 F CA -2.153 55.795 58.000 -0.086 0.000 0.953 233 F CB 0.438 39.400 39.000 -0.064 0.000 1.227 233 F HN -0.332 nan 8.300 nan 0.000 0.478 234 P HA 0.062 nan 4.420 nan 0.000 0.217 234 P C -0.947 176.386 177.300 0.055 0.000 1.153 234 P CA 0.920 64.053 63.100 0.054 0.000 0.843 234 P CB 0.202 31.926 31.700 0.039 0.000 0.794 235 D N -2.110 118.332 120.400 0.070 0.000 2.714 235 D HA 0.535 5.086 4.640 -0.148 0.000 0.278 235 D C -0.339 175.973 176.300 0.020 0.000 1.102 235 D CA -1.083 52.938 54.000 0.035 0.000 1.108 235 D CB 0.072 40.882 40.800 0.017 0.000 1.444 235 D HN -0.136 nan 8.370 nan 0.000 0.568 236 A N -0.302 122.511 122.820 -0.011 0.000 2.507 236 A HA 0.264 4.495 4.320 -0.148 0.000 0.270 236 A C 0.004 177.543 177.584 -0.074 0.000 1.318 236 A CA -0.401 51.608 52.037 -0.047 0.000 0.924 236 A CB -1.097 17.887 19.000 -0.028 0.000 1.061 236 A HN 0.389 nan 8.150 nan 0.000 0.516 237 N N 0.000 118.661 118.700 -0.066 0.000 1.763 237 N HA 0.000 4.651 4.740 -0.148 0.000 0.220 237 N CA 0.000 53.010 53.050 -0.066 0.000 0.885 237 N CB 0.000 38.465 38.487 -0.037 0.000 1.341 237 N HN 0.000 nan 8.380 nan 0.000 0.667