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 1tei_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 0.000 177.590 177.584 0.009 0.000 1.274 1 A CA 0.000 52.043 52.037 0.009 0.000 0.836 1 A CB 0.000 19.012 19.000 0.021 0.000 0.831 2 D N 1.100 121.496 120.400 -0.008 0.000 2.344 2 D HA 0.517 5.156 4.640 -0.002 0.000 0.244 2 D C -0.130 176.175 176.300 0.008 0.000 1.134 2 D CA 0.631 54.623 54.000 -0.013 0.000 0.930 2 D CB 1.031 41.793 40.800 -0.063 0.000 1.175 2 D HN 0.374 nan 8.370 nan 0.000 0.437 3 T N 1.963 116.533 114.554 0.027 0.000 2.758 3 T HA 0.440 4.789 4.350 -0.002 0.000 0.285 3 T C -0.019 174.707 174.700 0.044 0.000 0.981 3 T CA -0.582 61.553 62.100 0.057 0.000 0.965 3 T CB 0.535 69.452 68.868 0.082 0.000 0.927 3 T HN 0.108 nan 8.240 nan 0.000 0.448 4 I N 3.597 124.196 120.570 0.050 0.000 2.509 4 I HA 0.522 4.691 4.170 -0.002 0.000 0.293 4 I C -0.524 175.664 176.117 0.118 0.000 1.020 4 I CA -0.964 60.350 61.300 0.024 0.000 1.088 4 I CB 2.032 39.905 38.000 -0.212 0.000 1.267 4 I HN 0.297 nan 8.210 nan 0.000 0.430 5 V N 4.889 124.874 119.914 0.119 0.000 2.482 5 V HA 0.836 4.954 4.120 -0.002 0.000 0.295 5 V C -0.086 176.103 176.094 0.159 0.000 1.026 5 V CA -0.364 62.028 62.300 0.152 0.000 0.856 5 V CB 1.710 33.616 31.823 0.138 0.000 1.001 5 V HN 0.943 nan 8.190 nan 0.000 0.424 6 A N 4.330 127.269 122.820 0.199 0.000 2.566 6 A HA 0.947 5.266 4.320 -0.002 0.000 0.292 6 A C -1.505 176.220 177.584 0.235 0.000 1.112 6 A CA -0.638 51.525 52.037 0.209 0.000 0.707 6 A CB 2.346 21.452 19.000 0.176 0.000 1.302 6 A HN 0.606 nan 8.150 nan 0.000 0.409 7 V N 2.115 122.192 119.914 0.272 0.000 2.376 7 V HA 0.379 4.498 4.120 -0.002 0.000 0.287 7 V C -0.338 175.859 176.094 0.172 0.000 1.015 7 V CA -0.353 62.088 62.300 0.234 0.000 0.834 7 V CB 1.154 33.157 31.823 0.301 0.000 1.001 7 V HN 0.988 nan 8.190 nan 0.000 0.428 8 E N 5.313 125.571 120.200 0.098 0.000 2.204 8 E HA 0.654 5.002 4.350 -0.002 0.000 0.276 8 E C -1.275 175.278 176.600 -0.078 0.000 0.974 8 E CA -0.953 55.469 56.400 0.037 0.000 0.815 8 E CB 1.954 31.689 29.700 0.057 0.000 1.119 8 E HN 0.354 nan 8.360 nan 0.000 0.393 9 L N 3.134 124.274 121.223 -0.138 0.000 2.426 9 L HA 0.208 4.547 4.340 -0.002 0.000 0.255 9 L C -0.605 176.271 176.870 0.010 0.000 1.080 9 L CA -0.320 54.325 54.840 -0.324 0.000 0.960 9 L CB 0.606 42.312 42.059 -0.588 0.000 1.326 9 L HN 0.617 nan 8.230 nan 0.000 0.441 10 D N 0.600 120.974 120.400 -0.043 0.000 2.344 10 D HA 0.067 4.706 4.640 -0.002 0.000 0.253 10 D C 1.290 177.659 176.300 0.115 0.000 1.255 10 D CA 0.176 54.136 54.000 -0.067 0.000 0.894 10 D CB 1.210 41.713 40.800 -0.494 0.000 1.067 10 D HN 0.571 nan 8.370 nan 0.000 0.492 11 T N 1.214 115.899 114.554 0.220 0.000 3.054 11 T HA -0.003 4.346 4.350 -0.002 0.000 0.259 11 T C 0.669 175.501 174.700 0.219 0.000 1.092 11 T CA 0.179 62.401 62.100 0.203 0.000 1.121 11 T CB -0.089 68.890 68.868 0.185 0.000 0.912 11 T HN 0.365 nan 8.240 nan 0.000 0.489 12 Y N 3.677 124.045 120.300 0.114 0.000 2.328 12 Y HA 0.478 5.027 4.550 -0.002 0.000 0.336 12 Y C -2.864 173.115 175.900 0.132 0.000 0.960 12 Y CA -2.988 55.181 58.100 0.114 0.000 1.134 12 Y CB 2.053 40.584 38.460 0.119 0.000 1.166 12 Y HN -0.065 nan 8.280 nan 0.000 0.464 13 P HA 0.173 nan 4.420 nan 0.000 0.282 13 P C -1.446 175.708 177.300 -0.244 0.000 1.274 13 P CA -0.165 62.814 63.100 -0.202 0.000 0.770 13 P CB 0.730 32.279 31.700 -0.251 0.000 0.867 14 N N 1.546 120.244 118.700 -0.004 0.000 3.044 14 N HA 0.081 4.820 4.740 -0.002 0.000 0.254 14 N C 1.447 176.945 175.510 -0.020 0.000 1.253 14 N CA -0.297 52.789 53.050 0.060 0.000 0.944 14 N CB 0.327 38.903 38.487 0.149 0.000 1.217 14 N HN 0.344 nan 8.380 nan 0.000 0.498 15 T N -2.107 112.403 114.554 -0.073 0.000 2.760 15 T HA -0.293 4.056 4.350 -0.002 0.000 0.269 15 T C 1.475 176.142 174.700 -0.056 0.000 1.047 15 T CA 1.659 63.706 62.100 -0.089 0.000 1.139 15 T CB -0.246 68.562 68.868 -0.099 0.000 0.855 15 T HN 0.433 nan 8.240 nan 0.000 0.471 16 D N 2.980 123.364 120.400 -0.026 0.000 2.144 16 D HA -0.137 4.502 4.640 -0.002 0.000 0.199 16 D C 1.848 178.134 176.300 -0.023 0.000 0.984 16 D CA 1.203 55.193 54.000 -0.018 0.000 0.834 16 D CB -0.776 40.023 40.800 -0.001 0.000 0.955 16 D HN 0.768 nan 8.370 nan 0.000 0.465 17 I N -4.746 115.812 120.570 -0.020 0.000 3.855 17 I HA 0.582 4.751 4.170 -0.002 0.000 0.327 17 I C 1.238 177.324 176.117 -0.051 0.000 1.359 17 I CA 0.071 61.352 61.300 -0.031 0.000 1.142 17 I CB 0.304 38.290 38.000 -0.023 0.000 1.041 17 I HN 0.117 nan 8.210 nan 0.000 0.403 18 G N 0.544 109.307 108.800 -0.062 0.000 2.179 18 G HA2 -0.233 3.726 3.960 -0.002 0.000 0.220 18 G HA3 -0.233 3.726 3.960 -0.002 0.000 0.220 18 G C -0.218 174.607 174.900 -0.125 0.000 0.990 18 G CA -0.043 45.007 45.100 -0.084 0.000 0.646 18 G HN 0.462 nan 8.290 nan 0.000 0.517 19 D N 1.861 122.184 120.400 -0.128 0.000 2.399 19 D HA 0.482 5.121 4.640 -0.002 0.000 0.241 19 D C -1.662 174.413 176.300 -0.375 0.000 1.133 19 D CA -0.766 53.093 54.000 -0.235 0.000 0.890 19 D CB 0.951 41.686 40.800 -0.108 0.000 1.201 19 D HN 0.153 nan 8.370 nan 0.000 0.432 20 P HA 0.107 nan 4.420 nan 0.000 0.274 20 P C -0.039 176.835 177.300 -0.711 0.000 1.256 20 P CA -0.292 62.368 63.100 -0.732 0.000 0.795 20 P CB 0.508 31.544 31.700 -1.106 0.000 1.038 21 S N -0.960 114.354 115.700 -0.644 0.000 2.840 21 S HA 0.166 4.635 4.470 -0.002 0.000 0.235 21 S C -0.225 174.241 174.600 -0.222 0.000 0.968 21 S CA -0.068 57.924 58.200 -0.347 0.000 1.026 21 S CB -1.374 61.738 63.200 -0.147 0.000 0.788 21 S HN 0.451 nan 8.310 nan 0.000 0.487 22 Y N -3.777 116.511 120.300 -0.020 0.000 2.638 22 Y HA 0.731 5.280 4.550 -0.002 0.000 0.335 22 Y C -3.590 172.430 175.900 0.200 0.000 1.155 22 Y CA -3.688 54.438 58.100 0.043 0.000 1.046 22 Y CB -0.253 38.230 38.460 0.039 0.000 1.303 22 Y HN -0.222 nan 8.280 nan 0.000 0.460 23 P HA 0.123 nan 4.420 nan 0.000 0.264 23 P C -0.712 176.970 177.300 0.637 0.000 1.183 23 P CA 0.963 64.280 63.100 0.361 0.000 0.763 23 P CB 0.213 31.945 31.700 0.053 0.000 0.807 24 H N 1.555 120.918 119.070 0.488 0.000 2.933 24 H HA 0.636 5.191 4.556 -0.001 0.000 0.310 24 H C -0.768 174.790 175.328 0.383 0.000 1.351 24 H CA -1.147 55.192 56.048 0.485 0.000 1.137 24 H CB 0.728 30.678 29.762 0.313 0.000 1.853 24 H HN 0.291 nan 8.280 nan 0.000 0.539 25 I N -1.202 119.497 120.570 0.216 0.000 2.569 25 I HA 0.884 5.053 4.170 -0.002 0.000 0.296 25 I C -0.365 175.818 176.117 0.111 0.000 1.028 25 I CA -0.877 60.414 61.300 -0.015 0.000 1.082 25 I CB 2.349 40.257 38.000 -0.153 0.000 1.264 25 I HN 0.826 nan 8.210 nan 0.000 0.429 26 G N 4.987 113.832 108.800 0.076 0.000 2.692 26 G HA2 0.670 4.629 3.960 -0.002 0.000 0.291 26 G HA3 0.670 4.629 3.960 -0.002 0.000 0.291 26 G C -1.571 173.378 174.900 0.082 0.000 1.423 26 G CA -0.834 44.332 45.100 0.110 0.000 0.843 26 G HN 0.640 nan 8.290 nan 0.000 0.486 27 I N 1.626 122.226 120.570 0.049 0.000 2.328 27 I HA 0.253 4.422 4.170 -0.002 0.000 0.287 27 I C -1.036 175.069 176.117 -0.021 0.000 1.012 27 I CA -0.713 60.614 61.300 0.046 0.000 1.195 27 I CB 1.638 39.665 38.000 0.044 0.000 1.350 27 I HN 0.202 nan 8.210 nan 0.000 0.464 28 D N 8.014 128.451 120.400 0.062 0.000 2.303 28 D HA 0.384 5.023 4.640 -0.002 0.000 0.236 28 D C -0.243 176.122 176.300 0.109 0.000 1.068 28 D CA -0.213 53.820 54.000 0.056 0.000 0.830 28 D CB 2.194 43.088 40.800 0.157 0.000 1.109 28 D HN 0.167 nan 8.370 nan 0.000 0.496 29 I N 2.502 123.099 120.570 0.044 0.000 2.388 29 I HA 0.123 4.292 4.170 -0.002 0.000 0.281 29 I C 0.860 177.045 176.117 0.112 0.000 1.046 29 I CA -0.463 60.898 61.300 0.101 0.000 1.187 29 I CB 0.440 38.497 38.000 0.094 0.000 1.351 29 I HN 0.435 nan 8.210 nan 0.000 0.472 30 K N 1.822 122.346 120.400 0.207 0.000 3.274 30 K HA -0.194 4.125 4.320 -0.002 0.000 0.300 30 K C 0.215 176.936 176.600 0.202 0.000 1.230 30 K CA 1.020 57.454 56.287 0.244 0.000 0.884 30 K CB -0.949 31.636 32.500 0.141 0.000 1.242 30 K HN 0.689 nan 8.250 nan 0.000 0.467 31 S N -0.922 114.767 115.700 -0.018 0.000 2.537 31 S HA 0.310 4.779 4.470 -0.002 0.000 0.271 31 S C 0.169 174.110 174.600 -1.098 0.000 1.148 31 S CA -0.353 57.541 58.200 -0.509 0.000 0.868 31 S CB 2.304 65.363 63.200 -0.236 0.000 1.115 31 S HN 0.072 nan 8.310 nan 0.000 0.461 32 V N 3.442 122.477 119.914 -1.464 0.000 3.141 32 V HA 0.213 4.332 4.120 -0.002 0.000 0.265 32 V C 0.929 176.787 176.094 -0.394 0.000 1.126 32 V CA 1.145 62.835 62.300 -1.017 0.000 1.141 32 V CB -0.680 30.767 31.823 -0.625 0.000 0.743 32 V HN 0.723 nan 8.190 nan 0.000 0.492 33 R N 1.504 121.811 120.500 -0.323 0.000 2.419 33 R HA 0.274 4.613 4.340 -0.002 0.000 0.305 33 R C 0.466 176.677 176.300 -0.149 0.000 1.242 33 R CA -0.075 55.920 56.100 -0.175 0.000 1.105 33 R CB 0.403 30.617 30.300 -0.142 0.000 1.116 33 R HN 0.350 nan 8.270 nan 0.000 0.523 34 S N 2.718 118.357 115.700 -0.102 0.000 2.599 34 S HA -0.063 4.406 4.470 -0.002 0.000 0.303 34 S C 1.211 175.729 174.600 -0.137 0.000 1.267 34 S CA 0.056 58.204 58.200 -0.087 0.000 1.055 34 S CB 0.553 63.751 63.200 -0.004 0.000 0.790 34 S HN 0.449 nan 8.310 nan 0.000 0.500 35 K N 1.227 121.478 120.400 -0.248 0.000 2.366 35 K HA 0.141 4.460 4.320 -0.002 0.000 0.198 35 K C 0.426 176.857 176.600 -0.282 0.000 1.044 35 K CA 0.719 56.783 56.287 -0.372 0.000 0.973 35 K CB -0.055 31.915 32.500 -0.884 0.000 0.767 35 K HN 0.530 nan 8.250 nan 0.000 0.475 36 K N -0.088 120.202 120.400 -0.183 0.000 2.572 36 K HA 0.166 4.485 4.320 -0.002 0.000 0.263 36 K C -1.397 175.223 176.600 0.035 0.000 0.932 36 K CA -0.306 55.967 56.287 -0.024 0.000 0.838 36 K CB 1.430 33.963 32.500 0.055 0.000 1.366 36 K HN 0.023 nan 8.250 nan 0.000 0.425 37 T N -0.416 114.188 114.554 0.082 0.000 2.812 37 T HA 0.939 5.288 4.350 -0.002 0.000 0.294 37 T C -1.247 173.558 174.700 0.175 0.000 1.159 37 T CA -0.648 61.541 62.100 0.147 0.000 1.008 37 T CB 1.730 70.688 68.868 0.150 0.000 1.289 37 T HN 0.794 nan 8.240 nan 0.000 0.514 38 A N 0.884 123.851 122.820 0.244 0.000 2.547 38 A HA 0.723 5.041 4.320 -0.002 0.000 0.297 38 A C -0.542 177.255 177.584 0.356 0.000 1.056 38 A CA -0.993 51.189 52.037 0.241 0.000 0.688 38 A CB 1.503 20.605 19.000 0.169 0.000 1.282 38 A HN 1.077 nan 8.150 nan 0.000 0.400 39 K N 0.843 121.423 120.400 0.300 0.000 2.489 39 K HA 0.177 4.496 4.320 -0.002 0.000 0.278 39 K C -1.045 175.761 176.600 0.344 0.000 1.000 39 K CA 0.322 56.757 56.287 0.247 0.000 1.012 39 K CB 0.391 32.749 32.500 -0.236 0.000 0.903 39 K HN 0.661 nan 8.250 nan 0.000 0.485 40 W N 5.625 127.037 121.300 0.187 0.000 2.554 40 W HA 0.296 4.955 4.660 -0.002 0.000 0.324 40 W C -1.138 175.475 176.519 0.157 0.000 1.018 40 W CA -1.095 56.350 57.345 0.167 0.000 1.243 40 W CB 0.754 30.321 29.460 0.179 0.000 1.345 40 W HN 0.505 nan 8.180 nan 0.000 0.441 41 N N 7.161 125.907 118.700 0.077 0.000 2.895 41 N HA 0.009 4.748 4.740 -0.002 0.000 0.277 41 N C 0.359 175.640 175.510 -0.381 0.000 1.185 41 N CA 0.005 52.974 53.050 -0.135 0.000 1.106 41 N CB 0.312 38.791 38.487 -0.013 0.000 1.422 41 N HN 0.411 nan 8.380 nan 0.000 0.521 42 M N 1.397 120.473 119.600 -0.873 0.000 2.260 42 M HA -0.056 4.423 4.480 -0.002 0.000 0.348 42 M C -0.213 175.810 176.300 -0.463 0.000 1.342 42 M CA 0.783 55.526 55.300 -0.927 0.000 1.040 42 M CB 0.192 32.072 32.600 -1.200 0.000 1.810 42 M HN 0.272 nan 8.290 nan 0.000 0.453 43 Q N 3.902 123.401 119.800 -0.502 0.000 2.462 43 Q HA 0.210 4.549 4.340 -0.002 0.000 0.247 43 Q C -0.556 175.297 176.000 -0.246 0.000 1.044 43 Q CA -0.504 54.983 55.803 -0.527 0.000 0.803 43 Q CB 0.684 28.845 28.738 -0.961 0.000 1.190 43 Q HN 0.580 nan 8.270 nan 0.000 0.507 44 N N 1.329 119.945 118.700 -0.140 0.000 2.359 44 N HA -0.038 4.701 4.740 -0.002 0.000 0.261 44 N C 0.864 176.360 175.510 -0.022 0.000 1.267 44 N CA 1.969 54.995 53.050 -0.040 0.000 0.864 44 N CB 0.545 39.003 38.487 -0.047 0.000 1.063 44 N HN 0.844 nan 8.380 nan 0.000 0.474 45 G N 2.378 111.203 108.800 0.041 0.000 2.175 45 G HA2 -0.242 3.717 3.960 -0.002 0.000 0.244 45 G HA3 -0.242 3.717 3.960 -0.002 0.000 0.244 45 G C -0.121 174.811 174.900 0.052 0.000 0.982 45 G CA 0.296 45.422 45.100 0.043 0.000 0.641 45 G HN 0.638 nan 8.290 nan 0.000 0.527 46 K N 0.098 120.538 120.400 0.066 0.000 2.203 46 K HA 0.635 4.954 4.320 -0.002 0.000 0.251 46 K C 0.089 176.818 176.600 0.215 0.000 0.944 46 K CA -0.920 55.427 56.287 0.100 0.000 0.829 46 K CB 2.784 35.287 32.500 0.005 0.000 1.125 46 K HN 0.003 nan 8.250 nan 0.000 0.430 47 V N 2.221 122.207 119.914 0.121 0.000 2.470 47 V HA 0.224 4.343 4.120 -0.002 0.000 0.276 47 V C 0.688 176.689 176.094 -0.155 0.000 1.040 47 V CA -0.028 62.256 62.300 -0.026 0.000 1.008 47 V CB 0.766 32.578 31.823 -0.020 0.000 0.990 47 V HN 0.942 nan 8.190 nan 0.000 0.477 48 G N 3.457 111.808 108.800 -0.748 0.000 2.644 48 G HA2 0.723 4.681 3.960 -0.002 0.000 0.307 48 G HA3 0.723 4.681 3.960 -0.002 0.000 0.307 48 G C -0.790 173.506 174.900 -1.006 0.000 1.250 48 G CA -0.516 43.892 45.100 -1.154 0.000 0.996 48 G HN 0.571 nan 8.290 nan 0.000 0.489 49 T N -0.178 114.018 114.554 -0.598 0.000 2.881 49 T HA 0.676 5.025 4.350 -0.002 0.000 0.290 49 T C -0.320 174.260 174.700 -0.199 0.000 1.000 49 T CA -0.130 61.783 62.100 -0.311 0.000 0.978 49 T CB 1.665 70.421 68.868 -0.187 0.000 0.997 49 T HN 0.959 nan 8.240 nan 0.000 0.443 50 A N 2.405 125.036 122.820 -0.316 0.000 2.350 50 A HA 0.793 5.112 4.320 -0.002 0.000 0.324 50 A C -1.167 176.300 177.584 -0.195 0.000 1.118 50 A CA -0.577 51.226 52.037 -0.390 0.000 0.783 50 A CB 0.883 19.328 19.000 -0.925 0.000 1.236 50 A HN 0.940 nan 8.150 nan 0.000 0.457 51 H N 0.831 119.800 119.070 -0.168 0.000 2.934 51 H HA 0.641 5.196 4.556 -0.002 0.000 0.340 51 H C -1.663 173.639 175.328 -0.043 0.000 1.008 51 H CA -0.308 55.692 56.048 -0.079 0.000 1.317 51 H CB 0.841 30.562 29.762 -0.068 0.000 1.670 51 H HN 0.497 nan 8.280 nan 0.000 0.516 52 I N 6.459 126.839 120.570 -0.317 0.000 2.474 52 I HA 0.413 4.582 4.170 -0.002 0.000 0.294 52 I C -0.467 175.486 176.117 -0.272 0.000 1.005 52 I CA -0.612 60.590 61.300 -0.163 0.000 1.113 52 I CB 1.615 39.588 38.000 -0.045 0.000 1.289 52 I HN 0.571 nan 8.210 nan 0.000 0.436 53 I N 2.672 123.131 120.570 -0.184 0.000 2.894 53 I HA 0.708 4.877 4.170 -0.002 0.000 0.302 53 I C -1.796 174.142 176.117 -0.299 0.000 1.188 53 I CA -1.000 60.134 61.300 -0.277 0.000 1.014 53 I CB 2.543 40.444 38.000 -0.165 0.000 1.242 53 I HN 0.623 nan 8.210 nan 0.000 0.430 54 Y N 3.698 123.604 120.300 -0.656 0.000 2.604 54 Y HA 0.570 5.119 4.550 -0.002 0.000 0.331 54 Y C -2.051 173.600 175.900 -0.415 0.000 1.158 54 Y CA -0.684 57.075 58.100 -0.570 0.000 1.056 54 Y CB 1.974 39.906 38.460 -0.881 0.000 1.330 54 Y HN 0.965 nan 8.280 nan 0.000 0.457 55 N N 0.194 118.312 118.700 -0.970 0.000 2.367 55 N HA 0.295 5.034 4.740 -0.002 0.000 0.278 55 N C -0.631 174.480 175.510 -0.666 0.000 1.117 55 N CA -0.225 52.508 53.050 -0.528 0.000 0.867 55 N CB 1.766 40.073 38.487 -0.299 0.000 1.649 55 N HN 0.488 nan 8.380 nan 0.000 0.479 56 S N 0.100 115.667 115.700 -0.222 0.000 2.507 56 S HA -0.080 4.389 4.470 -0.002 0.000 0.235 56 S C 1.252 175.775 174.600 -0.128 0.000 0.988 56 S CA 0.765 58.908 58.200 -0.094 0.000 0.944 56 S CB -0.451 62.785 63.200 0.060 0.000 0.762 56 S HN 0.385 nan 8.310 nan 0.000 0.526 57 V N 2.470 122.291 119.914 -0.155 0.000 2.302 57 V HA -0.080 4.039 4.120 -0.002 0.000 0.243 57 V C 2.161 178.173 176.094 -0.138 0.000 1.036 57 V CA 1.888 64.117 62.300 -0.119 0.000 1.020 57 V CB -0.572 31.189 31.823 -0.104 0.000 0.657 57 V HN 0.441 nan 8.190 nan 0.000 0.453 58 D N -0.516 119.770 120.400 -0.191 0.000 2.333 58 D HA 0.015 4.654 4.640 -0.002 0.000 0.208 58 D C 0.864 177.046 176.300 -0.197 0.000 0.984 58 D CA 0.179 54.074 54.000 -0.176 0.000 0.873 58 D CB -0.116 40.576 40.800 -0.179 0.000 0.935 58 D HN 0.395 nan 8.370 nan 0.000 0.521 59 K N 0.286 120.509 120.400 -0.296 0.000 3.148 59 K HA -0.234 4.085 4.320 -0.002 0.000 0.267 59 K C 0.046 176.563 176.600 -0.137 0.000 0.996 59 K CA 0.305 56.462 56.287 -0.217 0.000 0.737 59 K CB -1.082 31.383 32.500 -0.058 0.000 1.308 59 K HN 0.103 nan 8.250 nan 0.000 0.470 60 R N 1.171 121.510 120.500 -0.268 0.000 2.502 60 R HA 0.384 4.723 4.340 -0.002 0.000 0.300 60 R C -1.437 174.870 176.300 0.012 0.000 0.984 60 R CA -0.898 55.151 56.100 -0.086 0.000 0.882 60 R CB 0.964 31.198 30.300 -0.110 0.000 1.180 60 R HN 0.138 nan 8.270 nan 0.000 0.444 61 L N 3.188 124.548 121.223 0.229 0.000 2.257 61 L HA 0.530 4.869 4.340 -0.002 0.000 0.290 61 L C -1.229 175.748 176.870 0.178 0.000 1.044 61 L CA 0.405 55.422 54.840 0.296 0.000 0.810 61 L CB 1.621 43.911 42.059 0.385 0.000 1.193 61 L HN 0.585 nan 8.230 nan 0.000 0.425 62 S N 3.488 119.251 115.700 0.104 0.000 2.568 62 S HA 0.976 5.445 4.470 -0.002 0.000 0.293 62 S C -0.843 173.801 174.600 0.073 0.000 1.089 62 S CA -0.444 57.806 58.200 0.083 0.000 0.945 62 S CB 1.869 65.095 63.200 0.043 0.000 1.077 62 S HN 0.917 nan 8.310 nan 0.000 0.485 63 A N 1.374 124.237 122.820 0.071 0.000 2.449 63 A HA 0.840 5.159 4.320 -0.002 0.000 0.302 63 A C -1.468 176.133 177.584 0.029 0.000 1.048 63 A CA -0.672 51.394 52.037 0.049 0.000 0.708 63 A CB 1.327 20.358 19.000 0.052 0.000 1.274 63 A HN 0.634 nan 8.150 nan 0.000 0.410 64 V N 1.756 121.682 119.914 0.020 0.000 2.623 64 V HA 0.591 4.710 4.120 -0.002 0.000 0.304 64 V C -0.687 175.375 176.094 -0.053 0.000 1.054 64 V CA -0.540 61.761 62.300 0.002 0.000 0.882 64 V CB 1.660 33.500 31.823 0.028 0.000 1.002 64 V HN 0.757 nan 8.190 nan 0.000 0.424 65 V N 3.691 123.548 119.914 -0.095 0.000 2.604 65 V HA 0.924 5.043 4.120 -0.002 0.000 0.305 65 V C -0.141 175.922 176.094 -0.052 0.000 1.043 65 V CA -0.267 61.939 62.300 -0.156 0.000 0.888 65 V CB 2.077 33.657 31.823 -0.406 0.000 0.995 65 V HN 1.096 nan 8.190 nan 0.000 0.429 66 S N 3.227 118.871 115.700 -0.094 0.000 2.588 66 S HA 0.797 5.266 4.470 -0.002 0.000 0.269 66 S C -1.745 172.759 174.600 -0.161 0.000 1.157 66 S CA -0.853 57.338 58.200 -0.014 0.000 0.824 66 S CB 1.527 64.735 63.200 0.013 0.000 1.126 66 S HN 0.419 nan 8.310 nan 0.000 0.464 67 Y N 0.149 120.496 120.300 0.079 0.000 2.524 67 Y HA 0.631 5.180 4.550 -0.002 0.000 0.344 67 Y C -2.582 173.327 175.900 0.014 0.000 1.012 67 Y CA -2.224 55.895 58.100 0.033 0.000 1.068 67 Y CB 1.408 39.902 38.460 0.057 0.000 1.249 67 Y HN 0.468 nan 8.280 nan 0.000 0.468 68 P HA 0.042 nan 4.420 nan 0.000 0.264 68 P C -0.909 176.440 177.300 0.081 0.000 1.193 68 P CA 0.407 63.555 63.100 0.081 0.000 0.763 68 P CB 0.124 31.858 31.700 0.057 0.000 0.810 69 N N 0.081 118.814 118.700 0.056 0.000 2.727 69 N HA -0.038 4.701 4.740 -0.002 0.000 0.251 69 N C -0.566 174.977 175.510 0.056 0.000 1.040 69 N CA 0.519 53.596 53.050 0.044 0.000 0.712 69 N CB -1.449 37.055 38.487 0.029 0.000 0.912 69 N HN 0.610 nan 8.380 nan 0.000 0.545 70 A N -0.335 122.533 122.820 0.079 0.000 2.605 70 A HA 0.512 4.831 4.320 -0.002 0.000 0.294 70 A C -1.142 176.504 177.584 0.105 0.000 1.062 70 A CA -0.837 51.257 52.037 0.094 0.000 0.682 70 A CB 1.338 20.422 19.000 0.140 0.000 1.278 70 A HN 0.104 nan 8.150 nan 0.000 0.410 71 D N 1.394 121.851 120.400 0.095 0.000 2.368 71 D HA 0.404 5.043 4.640 -0.002 0.000 0.240 71 D C 0.693 177.073 176.300 0.133 0.000 1.169 71 D CA 0.903 54.957 54.000 0.091 0.000 0.906 71 D CB 1.139 41.983 40.800 0.073 0.000 1.187 71 D HN 0.671 nan 8.370 nan 0.000 0.435 72 S N -0.730 115.034 115.700 0.106 0.000 2.593 72 S HA 0.720 5.189 4.470 -0.002 0.000 0.297 72 S C -0.439 174.233 174.600 0.120 0.000 1.112 72 S CA -1.004 57.266 58.200 0.117 0.000 1.043 72 S CB 1.945 65.180 63.200 0.060 0.000 1.054 72 S HN 0.496 nan 8.310 nan 0.000 0.516 73 A N 1.531 124.431 122.820 0.134 0.000 2.306 73 A HA 0.744 5.063 4.320 -0.002 0.000 0.314 73 A C 0.021 177.641 177.584 0.061 0.000 1.164 73 A CA -0.594 51.519 52.037 0.127 0.000 0.822 73 A CB 0.619 19.728 19.000 0.182 0.000 1.130 73 A HN 0.815 nan 8.150 nan 0.000 0.496 74 T N 0.887 115.481 114.554 0.067 0.000 2.893 74 T HA 0.603 4.952 4.350 -0.002 0.000 0.293 74 T C -1.323 173.418 174.700 0.069 0.000 1.027 74 T CA -0.389 61.743 62.100 0.053 0.000 0.988 74 T CB 1.580 70.477 68.868 0.049 0.000 1.043 74 T HN 1.037 nan 8.240 nan 0.000 0.461 75 V N 2.068 122.024 119.914 0.070 0.000 2.851 75 V HA 0.801 4.920 4.120 -0.002 0.000 0.307 75 V C -1.346 174.812 176.094 0.107 0.000 1.129 75 V CA -0.252 62.105 62.300 0.094 0.000 0.932 75 V CB 2.413 34.296 31.823 0.100 0.000 1.024 75 V HN 0.974 nan 8.190 nan 0.000 0.426 76 S N 4.637 120.415 115.700 0.130 0.000 2.595 76 S HA 0.856 5.325 4.470 -0.002 0.000 0.281 76 S C -1.924 172.819 174.600 0.239 0.000 1.117 76 S CA -0.527 57.761 58.200 0.147 0.000 0.873 76 S CB 2.042 65.294 63.200 0.088 0.000 1.108 76 S HN 0.901 nan 8.310 nan 0.000 0.477 77 Y N 0.891 121.234 120.300 0.072 0.000 2.480 77 Y HA 0.281 4.830 4.550 -0.002 0.000 0.329 77 Y C -1.846 174.102 175.900 0.081 0.000 1.127 77 Y CA -0.785 57.361 58.100 0.075 0.000 1.037 77 Y CB 1.277 39.791 38.460 0.090 0.000 1.320 77 Y HN 0.623 nan 8.280 nan 0.000 0.446 78 D N 5.059 125.122 120.400 -0.563 0.000 2.325 78 D HA 0.381 5.020 4.640 -0.002 0.000 0.251 78 D C -1.116 174.933 176.300 -0.419 0.000 1.196 78 D CA 0.384 54.159 54.000 -0.375 0.000 0.866 78 D CB 1.943 42.559 40.800 -0.307 0.000 1.101 78 D HN 0.324 nan 8.370 nan 0.000 0.476 79 V N 2.821 122.704 119.914 -0.052 0.000 2.752 79 V HA 0.091 4.210 4.120 -0.002 0.000 0.302 79 V C -1.495 174.698 176.094 0.165 0.000 1.133 79 V CA -0.847 61.504 62.300 0.085 0.000 0.919 79 V CB 2.394 34.379 31.823 0.270 0.000 1.026 79 V HN 0.331 nan 8.190 nan 0.000 0.429 80 D N 5.502 125.953 120.400 0.086 0.000 2.393 80 D HA 0.281 4.920 4.640 -0.002 0.000 0.232 80 D C 1.157 177.471 176.300 0.024 0.000 1.192 80 D CA -0.056 53.984 54.000 0.068 0.000 0.882 80 D CB 1.237 42.028 40.800 -0.014 0.000 1.038 80 D HN 0.599 nan 8.370 nan 0.000 0.499 81 L N 2.546 123.792 121.223 0.039 0.000 2.362 81 L HA -0.110 4.229 4.340 -0.002 0.000 0.219 81 L C 1.247 177.973 176.870 -0.239 0.000 1.134 81 L CA 0.518 55.323 54.840 -0.057 0.000 0.807 81 L CB -0.071 41.918 42.059 -0.117 0.000 0.927 81 L HN 0.298 nan 8.230 nan 0.000 0.447 82 D N 0.060 120.167 120.400 -0.489 0.000 2.219 82 D HA -0.132 4.506 4.640 -0.002 0.000 0.205 82 D C 1.523 177.439 176.300 -0.640 0.000 0.970 82 D CA 0.974 54.278 54.000 -1.160 0.000 0.851 82 D CB -0.171 40.051 40.800 -0.963 0.000 0.943 82 D HN 0.309 nan 8.370 nan 0.000 0.488 83 N N -0.165 118.366 118.700 -0.281 0.000 2.280 83 N HA 0.035 4.774 4.740 -0.002 0.000 0.192 83 N C 1.153 176.657 175.510 -0.010 0.000 1.109 83 N CA 0.088 53.069 53.050 -0.115 0.000 0.855 83 N CB 1.485 39.926 38.487 -0.076 0.000 0.974 83 N HN 0.107 nan 8.380 nan 0.000 0.482 84 V N -0.136 119.787 119.914 0.016 0.000 2.996 84 V HA 0.255 4.374 4.120 -0.002 0.000 0.235 84 V C 0.765 176.941 176.094 0.137 0.000 1.205 84 V CA 0.416 62.766 62.300 0.082 0.000 1.225 84 V CB 0.604 32.480 31.823 0.089 0.000 0.995 84 V HN 0.008 nan 8.190 nan 0.000 0.484 85 L N 2.378 123.719 121.223 0.197 0.000 2.344 85 L HA 0.471 4.810 4.340 -0.002 0.000 0.272 85 L C -2.276 174.881 176.870 0.479 0.000 1.035 85 L CA -1.809 53.202 54.840 0.285 0.000 0.807 85 L CB 1.526 43.750 42.059 0.275 0.000 1.237 85 L HN 0.096 nan 8.230 nan 0.000 0.442 86 P HA 0.025 nan 4.420 nan 0.000 0.274 86 P C 0.094 177.424 177.300 0.050 0.000 1.256 86 P CA -0.304 62.954 63.100 0.263 0.000 0.795 86 P CB 0.935 32.724 31.700 0.147 0.000 1.038 87 E N -0.032 119.949 120.200 -0.365 0.000 2.118 87 E HA -0.146 4.203 4.350 -0.002 0.000 0.195 87 E C -0.283 175.961 176.600 -0.593 0.000 0.992 87 E CA 1.126 56.898 56.400 -1.048 0.000 0.804 87 E CB 0.008 29.191 29.700 -0.862 0.000 0.741 87 E HN 0.409 nan 8.360 nan 0.000 0.458 88 W N 0.113 121.269 121.300 -0.239 0.000 2.573 88 W HA 0.400 5.059 4.660 -0.002 0.000 0.326 88 W C -0.439 176.031 176.519 -0.082 0.000 1.049 88 W CA -0.800 56.457 57.345 -0.146 0.000 1.220 88 W CB 1.491 30.840 29.460 -0.184 0.000 1.373 88 W HN -0.201 nan 8.180 nan 0.000 0.507 89 V N 0.019 120.033 119.914 0.167 0.000 3.103 89 V HA 0.690 4.809 4.120 -0.002 0.000 0.311 89 V C -0.865 175.265 176.094 0.060 0.000 1.322 89 V CA -1.784 60.567 62.300 0.084 0.000 1.063 89 V CB 2.124 33.961 31.823 0.022 0.000 1.090 89 V HN 0.535 nan 8.190 nan 0.000 0.462 90 R N -0.183 120.311 120.500 -0.011 0.000 2.795 90 R HA 0.850 5.189 4.340 -0.002 0.000 0.275 90 R C -1.387 174.793 176.300 -0.200 0.000 0.981 90 R CA -0.539 55.532 56.100 -0.049 0.000 0.917 90 R CB 2.385 32.671 30.300 -0.023 0.000 1.202 90 R HN 1.019 nan 8.270 nan 0.000 0.469 91 V N -1.067 118.692 119.914 -0.258 0.000 2.715 91 V HA 1.023 5.141 4.120 -0.002 0.000 0.310 91 V C -0.067 175.789 176.094 -0.396 0.000 1.054 91 V CA -0.423 61.586 62.300 -0.486 0.000 0.928 91 V CB 1.698 33.215 31.823 -0.509 0.000 1.007 91 V HN 0.925 nan 8.190 nan 0.000 0.437 92 G N 2.041 110.272 108.800 -0.949 0.000 2.619 92 G HA2 0.642 4.601 3.960 -0.002 0.000 0.305 92 G HA3 0.642 4.601 3.960 -0.002 0.000 0.305 92 G C -1.984 172.372 174.900 -0.907 0.000 1.330 92 G CA -0.985 43.691 45.100 -0.707 0.000 0.789 92 G HN 0.862 nan 8.290 nan 0.000 0.487 93 L N 0.393 121.283 121.223 -0.556 0.000 2.362 93 L HA 0.782 5.121 4.340 -0.002 0.000 0.271 93 L C -0.004 176.853 176.870 -0.023 0.000 1.002 93 L CA -0.808 53.784 54.840 -0.412 0.000 0.818 93 L CB 2.212 43.810 42.059 -0.768 0.000 1.298 93 L HN 0.577 nan 8.230 nan 0.000 0.420 94 S N 1.201 116.902 115.700 0.001 0.000 2.632 94 S HA 0.972 5.441 4.470 -0.002 0.000 0.289 94 S C -1.377 173.174 174.600 -0.081 0.000 1.115 94 S CA -0.189 57.981 58.200 -0.051 0.000 0.889 94 S CB 2.103 65.192 63.200 -0.185 0.000 1.116 94 S HN 0.801 nan 8.310 nan 0.000 0.486 95 A N 1.362 124.136 122.820 -0.076 0.000 2.608 95 A HA 0.835 5.154 4.320 -0.002 0.000 0.292 95 A C -0.894 176.667 177.584 -0.039 0.000 1.066 95 A CA -0.269 51.741 52.037 -0.044 0.000 0.676 95 A CB 1.070 20.051 19.000 -0.031 0.000 1.277 95 A HN 1.694 nan 8.150 nan 0.000 0.413 96 S N -0.561 115.131 115.700 -0.014 0.000 2.588 96 S HA 0.920 5.389 4.470 -0.002 0.000 0.269 96 S C -0.512 174.089 174.600 0.002 0.000 1.157 96 S CA 0.097 58.288 58.200 -0.015 0.000 0.824 96 S CB 1.453 64.640 63.200 -0.023 0.000 1.126 96 S HN 2.242 nan 8.310 nan 0.000 0.464 97 T N -1.774 112.773 114.554 -0.011 0.000 2.883 97 T HA 0.929 5.278 4.350 -0.002 0.000 0.296 97 T C 0.362 175.034 174.700 -0.047 0.000 1.117 97 T CA -0.240 61.853 62.100 -0.013 0.000 1.006 97 T CB 1.293 70.159 68.868 -0.003 0.000 1.191 97 T HN 1.378 nan 8.240 nan 0.000 0.508 98 G N -0.065 108.686 108.800 -0.082 0.000 3.382 98 G HA2 0.458 4.416 3.960 -0.002 0.000 0.183 98 G HA3 0.458 4.416 3.960 -0.002 0.000 0.183 98 G C 0.355 175.141 174.900 -0.189 0.000 1.246 98 G CA -0.154 44.869 45.100 -0.128 0.000 0.828 98 G HN 0.719 nan 8.290 nan 0.000 0.728 99 L N -0.334 120.700 121.223 -0.315 0.000 2.083 99 L HA 0.281 4.620 4.340 -0.002 0.000 0.209 99 L C 0.349 176.881 176.870 -0.564 0.000 1.083 99 L CA 0.960 55.513 54.840 -0.478 0.000 0.752 99 L CB -0.803 40.855 42.059 -0.669 0.000 0.899 99 L HN 0.319 nan 8.230 nan 0.000 0.433 100 Y N 0.561 120.779 120.300 -0.136 0.000 2.453 100 Y HA 0.526 5.075 4.550 -0.002 0.000 0.326 100 Y C 0.540 176.404 175.900 -0.058 0.000 1.186 100 Y CA -1.286 56.765 58.100 -0.083 0.000 1.200 100 Y CB 0.829 39.233 38.460 -0.093 0.000 1.247 100 Y HN -0.014 nan 8.280 nan 0.000 0.482 101 K N 0.724 121.215 120.400 0.151 0.000 2.372 101 K HA 0.770 5.089 4.320 -0.002 0.000 0.251 101 K C -1.354 175.305 176.600 0.099 0.000 1.055 101 K CA -0.889 55.451 56.287 0.088 0.000 0.879 101 K CB 2.857 35.388 32.500 0.052 0.000 1.384 101 K HN 0.860 nan 8.250 nan 0.000 0.465 102 E N -0.920 119.329 120.200 0.081 0.000 2.403 102 E HA 0.179 4.528 4.350 -0.002 0.000 0.280 102 E C -1.399 175.250 176.600 0.081 0.000 1.101 102 E CA -0.922 55.531 56.400 0.089 0.000 0.856 102 E CB 0.887 30.653 29.700 0.111 0.000 1.303 102 E HN 0.668 nan 8.360 nan 0.000 0.441 103 T N -0.567 114.041 114.554 0.091 0.000 2.882 103 T HA 0.450 4.799 4.350 -0.002 0.000 0.287 103 T C -0.237 174.531 174.700 0.113 0.000 0.992 103 T CA -0.702 61.449 62.100 0.085 0.000 1.076 103 T CB 0.357 69.275 68.868 0.084 0.000 0.961 103 T HN 0.504 nan 8.240 nan 0.000 0.490 104 N N 1.524 120.279 118.700 0.090 0.000 2.914 104 N HA 0.249 4.988 4.740 -0.002 0.000 0.304 104 N C -0.914 174.653 175.510 0.095 0.000 1.727 104 N CA -0.538 52.575 53.050 0.104 0.000 0.986 104 N CB 0.844 39.364 38.487 0.055 0.000 1.297 104 N HN 0.600 nan 8.380 nan 0.000 0.490 105 T N 1.314 115.950 114.554 0.136 0.000 2.794 105 T HA 0.245 4.594 4.350 -0.002 0.000 0.296 105 T C 0.271 175.078 174.700 0.178 0.000 0.949 105 T CA -0.061 62.109 62.100 0.116 0.000 1.101 105 T CB 0.920 69.859 68.868 0.118 0.000 0.905 105 T HN 0.112 nan 8.240 nan 0.000 0.516 106 I N 4.672 125.304 120.570 0.103 0.000 2.330 106 I HA 0.216 4.385 4.170 -0.002 0.000 0.289 106 I C 0.448 176.723 176.117 0.263 0.000 1.001 106 I CA -0.630 60.787 61.300 0.195 0.000 1.193 106 I CB 1.303 39.331 38.000 0.047 0.000 1.345 106 I HN 0.542 nan 8.210 nan 0.000 0.461 107 L N 4.593 126.026 121.223 0.351 0.000 2.416 107 L HA 0.117 4.456 4.340 -0.002 0.000 0.216 107 L C 0.806 177.973 176.870 0.494 0.000 1.098 107 L CA 0.636 55.700 54.840 0.373 0.000 0.840 107 L CB -0.235 41.963 42.059 0.233 0.000 0.981 107 L HN 0.785 nan 8.230 nan 0.000 0.462 108 S N -2.794 113.237 115.700 0.551 0.000 2.552 108 S HA 0.544 5.013 4.470 -0.002 0.000 0.272 108 S C -2.051 172.972 174.600 0.706 0.000 1.150 108 S CA -0.796 57.712 58.200 0.514 0.000 0.849 108 S CB 1.570 64.957 63.200 0.311 0.000 1.113 108 S HN 0.086 nan 8.310 nan 0.000 0.458 109 W N 2.430 124.000 121.300 0.449 0.000 3.624 109 W HA 0.699 5.358 4.660 -0.003 0.000 0.312 109 W C -1.438 175.271 176.519 0.317 0.000 1.203 109 W CA -0.127 57.508 57.345 0.484 0.000 1.225 109 W CB 1.565 31.416 29.460 0.652 0.000 1.321 109 W HN 1.400 nan 8.180 nan 0.000 0.506 110 S N 4.848 120.656 115.700 0.179 0.000 2.564 110 S HA 0.884 5.353 4.470 -0.002 0.000 0.274 110 S C -1.761 172.567 174.600 -0.454 0.000 1.124 110 S CA -0.610 57.385 58.200 -0.342 0.000 0.869 110 S CB 2.559 65.679 63.200 -0.134 0.000 1.105 110 S HN 0.705 nan 8.310 nan 0.000 0.472 111 F N 0.729 119.981 119.950 -1.164 0.000 2.608 111 F HA 0.714 5.240 4.527 -0.002 0.000 0.309 111 F C -1.304 174.140 175.800 -0.593 0.000 1.103 111 F CA 0.013 57.493 58.000 -0.868 0.000 0.954 111 F CB 2.224 40.469 39.000 -1.257 0.000 1.267 111 F HN 0.776 nan 8.300 nan 0.000 0.444 112 T N 3.260 117.235 114.554 -0.966 0.000 2.971 112 T HA 0.524 4.873 4.350 -0.002 0.000 0.304 112 T C -1.483 172.771 174.700 -0.744 0.000 1.038 112 T CA -0.775 60.992 62.100 -0.556 0.000 1.007 112 T CB 1.563 70.296 68.868 -0.225 0.000 1.055 112 T HN 0.601 nan 8.240 nan 0.000 0.451 113 S N 2.567 118.028 115.700 -0.399 0.000 2.538 113 S HA 0.730 5.199 4.470 -0.002 0.000 0.288 113 S C -1.396 173.181 174.600 -0.038 0.000 1.108 113 S CA -0.770 57.327 58.200 -0.171 0.000 0.971 113 S CB 0.733 63.955 63.200 0.036 0.000 1.041 113 S HN 0.598 nan 8.310 nan 0.000 0.483 114 K N 3.204 123.603 120.400 -0.003 0.000 2.464 114 K HA 0.582 4.901 4.320 -0.002 0.000 0.253 114 K C -1.571 175.033 176.600 0.006 0.000 0.933 114 K CA -0.643 55.643 56.287 -0.002 0.000 0.801 114 K CB 2.038 34.527 32.500 -0.018 0.000 1.271 114 K HN 0.527 nan 8.250 nan 0.000 0.430 115 L N 2.646 123.861 121.223 -0.013 0.000 2.376 115 L HA 0.439 4.778 4.340 -0.002 0.000 0.275 115 L C -0.929 175.933 176.870 -0.014 0.000 0.987 115 L CA -0.688 54.132 54.840 -0.034 0.000 0.828 115 L CB 1.907 43.896 42.059 -0.117 0.000 1.249 115 L HN 0.491 nan 8.230 nan 0.000 0.409 116 K N 2.596 122.994 120.400 -0.003 0.000 2.394 116 K HA 0.517 4.836 4.320 -0.002 0.000 0.260 116 K C -0.730 175.876 176.600 0.009 0.000 0.967 116 K CA -0.287 56.005 56.287 0.009 0.000 0.855 116 K CB 1.568 34.072 32.500 0.007 0.000 1.101 116 K HN 0.547 nan 8.250 nan 0.000 0.433 117 S N 2.274 117.983 115.700 0.015 0.000 2.719 117 S HA 0.194 4.663 4.470 -0.002 0.000 0.285 117 S C -0.162 174.452 174.600 0.024 0.000 1.137 117 S CA -0.818 57.394 58.200 0.020 0.000 1.012 117 S CB 0.621 63.836 63.200 0.024 0.000 1.134 117 S HN 0.661 nan 8.310 nan 0.000 0.544 118 N N 1.256 119.971 118.700 0.026 0.000 2.744 118 N HA 0.250 4.989 4.740 -0.002 0.000 0.290 118 N C -1.031 174.494 175.510 0.026 0.000 1.206 118 N CA 0.132 53.196 53.050 0.024 0.000 1.119 118 N CB 0.041 38.543 38.487 0.024 0.000 1.449 118 N HN 0.226 nan 8.380 nan 0.000 0.514 119 S N -0.961 114.756 115.700 0.028 0.000 2.578 119 S HA 0.234 4.703 4.470 -0.002 0.000 0.272 119 S C -0.764 173.861 174.600 0.042 0.000 1.145 119 S CA -1.112 57.108 58.200 0.033 0.000 0.835 119 S CB 1.048 64.269 63.200 0.034 0.000 1.104 119 S HN 0.419 nan 8.310 nan 0.000 0.458 120 T N 1.580 116.163 114.554 0.048 0.000 2.761 120 T HA 0.281 4.630 4.350 -0.002 0.000 0.287 120 T C 0.569 175.351 174.700 0.137 0.000 0.931 120 T CA 0.337 62.478 62.100 0.068 0.000 1.164 120 T CB -0.143 68.758 68.868 0.056 0.000 0.876 120 T HN 0.868 nan 8.240 nan 0.000 0.534 121 H N 0.862 119.930 119.070 -0.003 0.000 3.329 121 H HA -0.185 4.370 4.556 -0.002 0.000 0.245 121 H C -0.027 175.300 175.328 -0.002 0.000 1.099 121 H CA 1.392 57.437 56.048 -0.005 0.000 1.186 121 H CB -1.437 28.323 29.762 -0.005 0.000 1.243 121 H HN 0.896 nan 8.280 nan 0.000 0.319 122 E N 1.506 121.789 120.200 0.139 0.000 1.791 122 E HA 0.161 4.510 4.350 -0.002 0.000 0.263 122 E C -0.172 176.472 176.600 0.073 0.000 1.213 122 E CA 0.193 56.636 56.400 0.070 0.000 0.991 122 E CB 0.360 30.087 29.700 0.044 0.000 1.068 122 E HN 0.243 nan 8.360 nan 0.000 0.417 123 T N 2.749 117.355 114.554 0.086 0.000 2.807 123 T HA 0.312 4.661 4.350 -0.002 0.000 0.279 123 T C -0.301 174.425 174.700 0.042 0.000 0.993 123 T CA -0.866 61.275 62.100 0.068 0.000 0.970 123 T CB 0.980 69.911 68.868 0.105 0.000 0.950 123 T HN 0.177 nan 8.240 nan 0.000 0.441 124 N N 1.590 120.307 118.700 0.028 0.000 2.399 124 N HA 0.776 5.515 4.740 -0.002 0.000 0.295 124 N C -0.881 174.648 175.510 0.032 0.000 1.048 124 N CA -0.402 52.669 53.050 0.035 0.000 0.886 124 N CB 1.634 40.143 38.487 0.037 0.000 1.185 124 N HN 0.848 nan 8.380 nan 0.000 0.487 125 A N 1.178 124.026 122.820 0.048 0.000 2.556 125 A HA 0.786 5.105 4.320 -0.002 0.000 0.294 125 A C -1.844 175.790 177.584 0.084 0.000 1.091 125 A CA -0.504 51.561 52.037 0.047 0.000 0.704 125 A CB 1.236 20.250 19.000 0.024 0.000 1.300 125 A HN 0.532 nan 8.150 nan 0.000 0.406 126 L N 1.021 122.302 121.223 0.097 0.000 2.464 126 L HA 0.833 5.172 4.340 -0.002 0.000 0.266 126 L C -1.166 175.781 176.870 0.129 0.000 0.965 126 L CA -0.045 54.888 54.840 0.155 0.000 0.833 126 L CB 2.075 44.278 42.059 0.241 0.000 1.296 126 L HN 1.012 nan 8.230 nan 0.000 0.405 127 H N 4.116 123.180 119.070 -0.010 0.000 2.947 127 H HA 0.700 5.255 4.556 -0.001 0.000 0.354 127 H C -1.944 173.296 175.328 -0.146 0.000 1.085 127 H CA -0.606 55.352 56.048 -0.150 0.000 1.253 127 H CB 1.359 31.028 29.762 -0.155 0.000 1.757 127 H HN 0.540 nan 8.280 nan 0.000 0.523 128 F N 3.299 122.620 119.950 -1.049 0.000 2.588 128 F HA 0.636 5.163 4.527 -0.000 0.000 0.310 128 F C -1.668 173.410 175.800 -1.205 0.000 1.082 128 F CA -1.327 56.005 58.000 -1.113 0.000 0.929 128 F CB 1.873 40.122 39.000 -1.251 0.000 1.254 128 F HN 0.606 nan 8.300 nan 0.000 0.455 129 M N 4.135 123.250 119.600 -0.807 0.000 2.224 129 M HA 0.604 5.083 4.480 -0.002 0.000 0.281 129 M C -2.547 173.475 176.300 -0.462 0.000 1.025 129 M CA -0.297 54.676 55.300 -0.546 0.000 0.954 129 M CB 1.549 33.981 32.600 -0.280 0.000 1.639 129 M HN 0.660 nan 8.290 nan 0.000 0.461 130 F N 3.927 123.836 119.950 -0.068 0.000 2.427 130 F HA 0.469 4.995 4.527 -0.002 0.000 0.348 130 F C 0.716 176.387 175.800 -0.216 0.000 1.125 130 F CA -0.612 57.252 58.000 -0.227 0.000 0.989 130 F CB 1.172 39.889 39.000 -0.471 0.000 1.165 130 F HN 0.610 nan 8.300 nan 0.000 0.442 131 N N 1.794 120.488 118.700 -0.011 0.000 2.184 131 N HA 0.032 4.771 4.740 -0.002 0.000 0.206 131 N C -0.518 174.994 175.510 0.003 0.000 1.151 131 N CA 0.214 53.280 53.050 0.027 0.000 0.878 131 N CB 0.885 39.398 38.487 0.043 0.000 1.014 131 N HN 0.712 nan 8.380 nan 0.000 0.512 132 Q N -0.269 119.465 119.800 -0.110 0.000 2.352 132 Q HA 0.360 4.699 4.340 -0.002 0.000 0.270 132 Q C -1.969 173.926 176.000 -0.176 0.000 1.006 132 Q CA -0.468 55.316 55.803 -0.032 0.000 0.880 132 Q CB 1.134 29.894 28.738 0.037 0.000 1.392 132 Q HN -0.121 nan 8.270 nan 0.000 0.401 133 F N 1.432 121.442 119.950 0.099 0.000 2.469 133 F HA 0.643 5.168 4.527 -0.003 0.000 0.332 133 F C 0.404 176.224 175.800 0.033 0.000 1.103 133 F CA -0.487 57.536 58.000 0.039 0.000 0.979 133 F CB 2.231 41.230 39.000 -0.001 0.000 1.137 133 F HN 0.617 nan 8.300 nan 0.000 0.463 134 S N 1.361 117.172 115.700 0.185 0.000 2.722 134 S HA 0.394 4.863 4.470 -0.002 0.000 0.292 134 S C 0.915 175.566 174.600 0.086 0.000 1.135 134 S CA -0.922 57.346 58.200 0.113 0.000 1.003 134 S CB 1.802 65.050 63.200 0.079 0.000 1.067 134 S HN 0.748 nan 8.310 nan 0.000 0.546 135 K N -0.155 120.278 120.400 0.055 0.000 2.103 135 K HA -0.122 4.197 4.320 -0.002 0.000 0.207 135 K C -0.176 176.432 176.600 0.014 0.000 1.048 135 K CA 1.703 58.009 56.287 0.030 0.000 0.930 135 K CB -0.153 32.360 32.500 0.022 0.000 0.716 135 K HN 0.705 nan 8.250 nan 0.000 0.444 136 D N 0.550 120.959 120.400 0.015 0.000 2.460 136 D HA 0.043 4.682 4.640 -0.002 0.000 0.268 136 D C -1.357 174.943 176.300 -0.001 0.000 1.153 136 D CA -0.332 53.665 54.000 -0.005 0.000 0.929 136 D CB 0.900 41.696 40.800 -0.008 0.000 1.015 136 D HN -0.115 nan 8.370 nan 0.000 0.502 137 Q N 2.654 122.451 119.800 -0.005 0.000 2.681 137 Q HA 0.174 4.513 4.340 -0.002 0.000 0.222 137 Q C 0.790 176.757 176.000 -0.055 0.000 1.258 137 Q CA -0.019 55.783 55.803 -0.001 0.000 1.014 137 Q CB 0.363 29.110 28.738 0.015 0.000 1.384 137 Q HN 0.279 nan 8.270 nan 0.000 0.570 138 K N 0.757 121.118 120.400 -0.065 0.000 2.360 138 K HA -0.153 4.166 4.320 -0.002 0.000 0.201 138 K C 0.266 176.725 176.600 -0.235 0.000 1.046 138 K CA 1.363 57.562 56.287 -0.148 0.000 0.940 138 K CB 0.280 32.710 32.500 -0.116 0.000 0.748 138 K HN 0.585 nan 8.250 nan 0.000 0.465 139 D N -0.177 120.154 120.400 -0.116 0.000 2.340 139 D HA 0.025 4.664 4.640 -0.002 0.000 0.217 139 D C 0.178 176.376 176.300 -0.171 0.000 1.081 139 D CA 0.079 53.993 54.000 -0.143 0.000 0.842 139 D CB 0.053 40.882 40.800 0.048 0.000 0.934 139 D HN 0.048 nan 8.370 nan 0.000 0.511 140 L N 0.491 121.628 121.223 -0.142 0.000 2.346 140 L HA 0.480 4.819 4.340 -0.002 0.000 0.274 140 L C -0.347 176.457 176.870 -0.109 0.000 1.007 140 L CA -1.036 53.762 54.840 -0.070 0.000 0.818 140 L CB 2.628 44.664 42.059 -0.038 0.000 1.284 140 L HN -0.193 nan 8.230 nan 0.000 0.424 141 I N 4.281 124.831 120.570 -0.033 0.000 2.330 141 I HA 0.284 4.453 4.170 -0.002 0.000 0.286 141 I C -0.411 175.698 176.117 -0.013 0.000 1.025 141 I CA -0.369 60.913 61.300 -0.030 0.000 1.197 141 I CB 1.098 39.124 38.000 0.044 0.000 1.358 141 I HN 0.323 nan 8.210 nan 0.000 0.467 142 L N 7.220 128.420 121.223 -0.040 0.000 2.290 142 L HA 0.397 4.736 4.340 -0.002 0.000 0.284 142 L C -0.079 176.772 176.870 -0.032 0.000 1.078 142 L CA -0.329 54.488 54.840 -0.038 0.000 0.815 142 L CB 0.731 42.757 42.059 -0.055 0.000 1.162 142 L HN 0.570 nan 8.230 nan 0.000 0.435 143 Q N 1.603 121.387 119.800 -0.026 0.000 2.348 143 Q HA 0.632 4.971 4.340 -0.002 0.000 0.271 143 Q C 0.508 176.483 176.000 -0.042 0.000 1.067 143 Q CA -0.225 55.560 55.803 -0.030 0.000 0.839 143 Q CB 2.446 31.171 28.738 -0.022 0.000 1.354 143 Q HN 0.808 nan 8.270 nan 0.000 0.447 144 G N 1.857 110.630 108.800 -0.044 0.000 2.550 144 G HA2 -0.304 3.655 3.960 -0.002 0.000 0.277 144 G HA3 -0.304 3.655 3.960 -0.002 0.000 0.277 144 G C -0.154 174.720 174.900 -0.043 0.000 1.190 144 G CA 0.307 45.379 45.100 -0.046 0.000 0.971 144 G HN 0.752 nan 8.290 nan 0.000 0.559 145 D N 1.992 122.366 120.400 -0.044 0.000 2.328 145 D HA 0.439 5.078 4.640 -0.002 0.000 0.221 145 D C 1.332 177.604 176.300 -0.047 0.000 1.072 145 D CA 0.843 54.819 54.000 -0.041 0.000 0.850 145 D CB -0.165 40.613 40.800 -0.036 0.000 0.922 145 D HN 0.863 nan 8.370 nan 0.000 0.516 146 A N 1.175 123.961 122.820 -0.055 0.000 2.488 146 A HA 0.430 4.749 4.320 -0.002 0.000 0.249 146 A C 0.796 178.337 177.584 -0.071 0.000 1.083 146 A CA 0.098 52.092 52.037 -0.071 0.000 0.768 146 A CB 0.070 19.022 19.000 -0.079 0.000 1.017 146 A HN 0.169 nan 8.150 nan 0.000 0.496 147 T N -0.591 113.914 114.554 -0.082 0.000 2.883 147 T HA 0.799 5.148 4.350 -0.002 0.000 0.301 147 T C -0.304 174.338 174.700 -0.097 0.000 1.158 147 T CA -0.064 61.993 62.100 -0.072 0.000 1.007 147 T CB 1.579 70.419 68.868 -0.047 0.000 1.186 147 T HN 1.218 nan 8.240 nan 0.000 0.499 148 T N -2.341 112.170 114.554 -0.072 0.000 2.907 148 T HA 0.794 5.143 4.350 -0.002 0.000 0.290 148 T C 1.084 175.786 174.700 0.002 0.000 1.066 148 T CA -0.102 61.962 62.100 -0.061 0.000 1.012 148 T CB 1.210 70.063 68.868 -0.026 0.000 1.184 148 T HN 2.102 nan 8.240 nan 0.000 0.522 149 G N 0.510 109.341 108.800 0.051 0.000 2.308 149 G HA2 -0.232 3.727 3.960 -0.002 0.000 0.221 149 G HA3 -0.232 3.727 3.960 -0.002 0.000 0.221 149 G C 0.369 175.302 174.900 0.055 0.000 1.032 149 G CA -0.035 45.101 45.100 0.061 0.000 0.623 149 G HN 1.132 nan 8.290 nan 0.000 0.506 150 T N 2.918 117.495 114.554 0.037 0.000 2.933 150 T HA 0.421 4.770 4.350 -0.002 0.000 0.263 150 T C 0.454 175.188 174.700 0.057 0.000 0.925 150 T CA 0.937 63.059 62.100 0.037 0.000 1.156 150 T CB 0.050 68.931 68.868 0.022 0.000 0.916 150 T HN 0.501 nan 8.240 nan 0.000 0.601 151 D N 2.165 122.602 120.400 0.062 0.000 2.981 151 D HA -0.172 4.467 4.640 -0.002 0.000 0.223 151 D C 1.186 177.547 176.300 0.102 0.000 1.151 151 D CA 1.375 55.419 54.000 0.073 0.000 0.827 151 D CB -1.475 39.366 40.800 0.068 0.000 1.101 151 D HN 1.061 nan 8.370 nan 0.000 0.426 152 G N -0.476 108.395 108.800 0.118 0.000 2.160 152 G HA2 -0.334 3.625 3.960 -0.002 0.000 0.251 152 G HA3 -0.334 3.625 3.960 -0.002 0.000 0.251 152 G C 0.188 175.257 174.900 0.281 0.000 1.008 152 G CA 0.545 45.750 45.100 0.176 0.000 0.724 152 G HN 0.467 nan 8.290 nan 0.000 0.514 153 N N -0.963 117.860 118.700 0.205 0.000 2.531 153 N HA 0.710 5.449 4.740 -0.002 0.000 0.290 153 N C -0.670 174.788 175.510 -0.087 0.000 1.257 153 N CA -0.764 52.392 53.050 0.178 0.000 0.863 153 N CB 1.619 40.173 38.487 0.112 0.000 1.320 153 N HN 0.307 nan 8.380 nan 0.000 0.538 154 L N 1.062 122.058 121.223 -0.379 0.000 2.294 154 L HA 0.369 4.708 4.340 -0.002 0.000 0.283 154 L C -0.645 176.073 176.870 -0.253 0.000 1.015 154 L CA -0.273 54.234 54.840 -0.555 0.000 0.831 154 L CB 0.605 41.977 42.059 -1.146 0.000 1.217 154 L HN 0.285 nan 8.230 nan 0.000 0.420 155 E N 6.182 126.288 120.200 -0.157 0.000 2.014 155 E HA 0.164 4.513 4.350 -0.002 0.000 0.275 155 E C 0.908 177.454 176.600 -0.090 0.000 0.997 155 E CA -0.133 56.218 56.400 -0.081 0.000 0.804 155 E CB 1.408 31.083 29.700 -0.043 0.000 1.090 155 E HN 0.780 nan 8.360 nan 0.000 0.401 156 L N 1.486 122.658 121.223 -0.085 0.000 2.083 156 L HA -0.118 4.221 4.340 -0.002 0.000 0.209 156 L C 1.347 178.184 176.870 -0.056 0.000 1.083 156 L CA 1.224 56.014 54.840 -0.084 0.000 0.752 156 L CB -0.285 41.724 42.059 -0.084 0.000 0.899 156 L HN 0.386 nan 8.230 nan 0.000 0.433 157 T N -3.218 111.315 114.554 -0.034 0.000 2.924 157 T HA 0.373 4.722 4.350 -0.002 0.000 0.291 157 T C -0.082 174.607 174.700 -0.017 0.000 1.045 157 T CA -0.924 61.162 62.100 -0.024 0.000 1.015 157 T CB 2.123 70.984 68.868 -0.011 0.000 1.103 157 T HN -0.035 nan 8.240 nan 0.000 0.496 158 R N 0.764 121.254 120.500 -0.018 0.000 2.537 158 R HA 0.404 4.743 4.340 -0.002 0.000 0.281 158 R C -1.021 175.277 176.300 -0.003 0.000 0.988 158 R CA 0.157 56.249 56.100 -0.013 0.000 1.077 158 R CB -0.134 30.157 30.300 -0.015 0.000 0.932 158 R HN 0.549 nan 8.270 nan 0.000 0.409 159 V N 3.215 123.129 119.914 -0.001 0.000 2.925 159 V HA 0.238 4.357 4.120 -0.002 0.000 0.311 159 V C -0.028 176.070 176.094 0.006 0.000 1.104 159 V CA -0.716 61.588 62.300 0.008 0.000 0.954 159 V CB 2.148 33.980 31.823 0.013 0.000 1.022 159 V HN 1.002 nan 8.190 nan 0.000 0.427 160 S N 2.092 117.797 115.700 0.009 0.000 2.686 160 S HA 0.252 4.721 4.470 -0.002 0.000 0.270 160 S C 1.566 176.171 174.600 0.009 0.000 1.194 160 S CA 0.333 58.538 58.200 0.007 0.000 0.990 160 S CB 1.344 64.549 63.200 0.007 0.000 1.029 160 S HN 1.173 nan 8.310 nan 0.000 0.560 161 S N 1.737 117.442 115.700 0.008 0.000 2.359 161 S HA -0.247 4.222 4.470 -0.002 0.000 0.224 161 S C 1.483 176.091 174.600 0.013 0.000 1.035 161 S CA 1.574 59.779 58.200 0.010 0.000 1.018 161 S CB -1.520 61.685 63.200 0.008 0.000 0.876 161 S HN 0.965 nan 8.310 nan 0.000 0.448 162 N N 1.509 120.217 118.700 0.013 0.000 2.550 162 N HA 0.263 5.002 4.740 -0.002 0.000 0.186 162 N C 1.269 176.790 175.510 0.018 0.000 1.110 162 N CA 0.927 53.986 53.050 0.014 0.000 0.912 162 N CB -0.514 37.980 38.487 0.013 0.000 0.968 162 N HN 0.709 nan 8.380 nan 0.000 0.448 163 G N -1.036 107.776 108.800 0.019 0.000 2.195 163 G HA2 -0.271 3.688 3.960 -0.002 0.000 0.224 163 G HA3 -0.271 3.688 3.960 -0.002 0.000 0.224 163 G C 0.036 174.951 174.900 0.026 0.000 0.990 163 G CA 0.132 45.246 45.100 0.024 0.000 0.639 163 G HN 0.779 nan 8.290 nan 0.000 0.514 164 S N 1.661 117.375 115.700 0.023 0.000 2.565 164 S HA 0.681 5.150 4.470 -0.002 0.000 0.274 164 S C -1.852 172.763 174.600 0.025 0.000 1.309 164 S CA -0.955 57.261 58.200 0.025 0.000 1.043 164 S CB 2.268 65.482 63.200 0.023 0.000 0.939 164 S HN 0.390 nan 8.310 nan 0.000 0.504 165 P HA 0.221 nan 4.420 nan 0.000 0.274 165 P C -1.039 176.274 177.300 0.022 0.000 1.231 165 P CA -0.403 62.714 63.100 0.029 0.000 0.790 165 P CB 0.570 32.296 31.700 0.042 0.000 0.951 166 Q N 0.542 120.350 119.800 0.013 0.000 2.306 166 Q HA 0.520 4.859 4.340 -0.002 0.000 0.265 166 Q C 0.560 176.557 176.000 -0.005 0.000 1.022 166 Q CA -0.631 55.173 55.803 0.002 0.000 0.853 166 Q CB 2.038 30.773 28.738 -0.005 0.000 1.327 166 Q HN 0.555 nan 8.270 nan 0.000 0.449 167 G N -0.025 108.765 108.800 -0.017 0.000 2.562 167 G HA2 0.271 4.230 3.960 -0.002 0.000 0.275 167 G HA3 0.271 4.230 3.960 -0.002 0.000 0.275 167 G C -0.197 174.677 174.900 -0.043 0.000 1.196 167 G CA -0.341 44.737 45.100 -0.037 0.000 0.908 167 G HN 0.595 nan 8.290 nan 0.000 0.524 168 S N -1.518 114.148 115.700 -0.057 0.000 3.484 168 S HA -0.139 4.330 4.470 -0.002 0.000 0.384 168 S C 0.217 174.793 174.600 -0.040 0.000 0.932 168 S CA 0.990 59.159 58.200 -0.053 0.000 1.293 168 S CB -1.215 61.952 63.200 -0.055 0.000 0.919 168 S HN 1.206 nan 8.310 nan 0.000 0.540 169 S N 0.696 116.374 115.700 -0.036 0.000 2.541 169 S HA 0.815 5.284 4.470 -0.002 0.000 0.280 169 S C -0.610 173.969 174.600 -0.036 0.000 1.112 169 S CA -0.221 57.959 58.200 -0.032 0.000 0.925 169 S CB 1.614 64.799 63.200 -0.024 0.000 1.067 169 S HN 0.854 nan 8.310 nan 0.000 0.479 170 V N 1.384 121.273 119.914 -0.043 0.000 2.841 170 V HA 1.020 5.139 4.120 -0.002 0.000 0.310 170 V C 0.252 176.312 176.094 -0.057 0.000 1.090 170 V CA -0.496 61.772 62.300 -0.054 0.000 0.930 170 V CB 1.214 32.998 31.823 -0.064 0.000 1.014 170 V HN 1.135 nan 8.190 nan 0.000 0.425 171 G N 2.596 111.357 108.800 -0.065 0.000 2.742 171 G HA2 0.798 4.757 3.960 -0.002 0.000 0.296 171 G HA3 0.798 4.757 3.960 -0.002 0.000 0.296 171 G C -1.499 173.359 174.900 -0.069 0.000 1.436 171 G CA -0.962 44.100 45.100 -0.064 0.000 0.928 171 G HN 0.737 nan 8.290 nan 0.000 0.520 172 R N -0.697 119.772 120.500 -0.052 0.000 2.774 172 R HA 0.813 5.151 4.340 -0.002 0.000 0.272 172 R C -1.150 175.145 176.300 -0.008 0.000 1.000 172 R CA -0.872 55.222 56.100 -0.010 0.000 0.906 172 R CB 2.671 32.990 30.300 0.031 0.000 1.227 172 R HN 0.924 nan 8.270 nan 0.000 0.468 173 A N 2.139 124.962 122.820 0.005 0.000 2.442 173 A HA 0.606 4.925 4.320 -0.002 0.000 0.284 173 A C -1.603 176.035 177.584 0.090 0.000 1.058 173 A CA -0.561 51.486 52.037 0.016 0.000 0.738 173 A CB 0.776 19.751 19.000 -0.042 0.000 1.242 173 A HN 0.362 nan 8.150 nan 0.000 0.421 174 L N 2.007 123.308 121.223 0.130 0.000 2.334 174 L HA 0.613 4.952 4.340 -0.002 0.000 0.273 174 L C -0.144 176.849 176.870 0.205 0.000 1.013 174 L CA -0.457 54.472 54.840 0.148 0.000 0.816 174 L CB 1.247 43.348 42.059 0.069 0.000 1.278 174 L HN 0.677 nan 8.230 nan 0.000 0.431 175 F N 1.139 121.105 119.950 0.025 0.000 2.484 175 F HA 0.073 4.599 4.527 -0.001 0.000 0.360 175 F C 1.210 176.990 175.800 -0.033 0.000 1.101 175 F CA 0.001 57.897 58.000 -0.172 0.000 1.251 175 F CB 0.389 39.043 39.000 -0.577 0.000 1.132 175 F HN 0.498 nan 8.300 nan 0.000 0.570 176 Y N 4.106 123.882 120.300 -0.872 0.000 2.053 176 Y HA -0.143 4.407 4.550 0.000 0.000 0.277 176 Y C 1.372 176.978 175.900 -0.491 0.000 1.159 176 Y CA 0.833 58.559 58.100 -0.623 0.000 1.125 176 Y CB -0.302 37.802 38.460 -0.593 0.000 0.969 176 Y HN 0.642 nan 8.280 nan 0.000 0.492 177 A N 1.092 123.490 122.820 -0.703 0.000 2.440 177 A HA 0.289 4.608 4.320 -0.002 0.000 0.251 177 A C -2.444 175.121 177.584 -0.032 0.000 1.089 177 A CA -1.319 50.528 52.037 -0.316 0.000 0.779 177 A CB -0.270 18.679 19.000 -0.085 0.000 1.022 177 A HN 0.181 nan 8.150 nan 0.000 0.492 178 P HA 0.315 nan 4.420 nan 0.000 0.272 178 P C -0.860 176.661 177.300 0.367 0.000 1.223 178 P CA -0.135 63.059 63.100 0.156 0.000 0.784 178 P CB 0.792 32.549 31.700 0.094 0.000 0.923 179 V N 1.963 122.077 119.914 0.333 0.000 2.495 179 V HA 0.190 4.309 4.120 -0.002 0.000 0.298 179 V C 0.043 176.142 176.094 0.009 0.000 1.031 179 V CA -0.469 61.975 62.300 0.239 0.000 0.871 179 V CB 1.201 33.129 31.823 0.175 0.000 0.988 179 V HN 0.577 nan 8.190 nan 0.000 0.432 180 H N 3.983 122.748 119.070 -0.508 0.000 3.014 180 H HA 0.227 4.782 4.556 -0.002 0.000 0.266 180 H C 0.920 175.955 175.328 -0.489 0.000 1.455 180 H CA -0.553 54.816 56.048 -1.131 0.000 1.402 180 H CB 0.816 29.735 29.762 -1.404 0.000 1.626 180 H HN 0.661 nan 8.280 nan 0.000 0.520 181 I N 5.800 126.236 120.570 -0.222 0.000 2.493 181 I HA -0.107 4.062 4.170 -0.002 0.000 0.254 181 I C 0.142 176.311 176.117 0.087 0.000 1.160 181 I CA 0.777 62.063 61.300 -0.024 0.000 1.445 181 I CB -0.006 38.032 38.000 0.063 0.000 1.086 181 I HN 0.573 nan 8.210 nan 0.000 0.433 182 W N -0.761 120.446 121.300 -0.154 0.000 3.059 182 W HA 0.575 5.235 4.660 -0.001 0.000 0.329 182 W C -1.221 175.165 176.519 -0.221 0.000 1.246 182 W CA -0.807 56.456 57.345 -0.136 0.000 1.190 182 W CB 0.655 30.110 29.460 -0.008 0.000 1.423 182 W HN -0.172 nan 8.180 nan 0.000 0.571 183 E N 0.625 121.009 120.200 0.305 0.000 2.335 183 E HA 0.215 4.564 4.350 -0.002 0.000 0.280 183 E C 0.657 177.479 176.600 0.370 0.000 0.918 183 E CA 0.038 56.552 56.400 0.190 0.000 0.765 183 E CB 2.411 32.034 29.700 -0.128 0.000 1.218 183 E HN 0.455 nan 8.360 nan 0.000 0.425 184 S N 1.369 117.318 115.700 0.416 0.000 2.420 184 S HA -0.170 4.299 4.470 -0.002 0.000 0.237 184 S C 1.173 175.861 174.600 0.147 0.000 1.023 184 S CA 1.549 59.912 58.200 0.271 0.000 0.991 184 S CB -0.247 63.103 63.200 0.251 0.000 0.792 184 S HN 0.377 nan 8.310 nan 0.000 0.488 185 S N 1.073 116.846 115.700 0.121 0.000 2.583 185 S HA 0.685 5.154 4.470 -0.002 0.000 0.239 185 S C 0.291 174.923 174.600 0.054 0.000 0.966 185 S CA -0.225 58.021 58.200 0.076 0.000 0.973 185 S CB 0.107 63.347 63.200 0.067 0.000 0.794 185 S HN 0.698 nan 8.310 nan 0.000 0.463 186 A N 1.022 123.878 122.820 0.060 0.000 2.289 186 A HA 0.640 4.959 4.320 -0.002 0.000 0.298 186 A C 1.074 178.678 177.584 0.033 0.000 1.208 186 A CA -0.632 51.427 52.037 0.037 0.000 0.845 186 A CB 0.523 19.543 19.000 0.033 0.000 1.125 186 A HN 0.172 nan 8.150 nan 0.000 0.517 187 V N 2.732 122.657 119.914 0.019 0.000 2.379 187 V HA -0.054 4.065 4.120 -0.002 0.000 0.245 187 V C 0.603 176.699 176.094 0.003 0.000 1.044 187 V CA 1.548 63.853 62.300 0.009 0.000 1.036 187 V CB -0.434 31.391 31.823 0.003 0.000 0.664 187 V HN 0.616 nan 8.190 nan 0.000 0.453 188 V N -0.978 118.939 119.914 0.005 0.000 2.808 188 V HA 0.856 4.975 4.120 -0.002 0.000 0.308 188 V C -0.630 175.476 176.094 0.020 0.000 1.099 188 V CA -0.301 61.999 62.300 0.000 0.000 0.920 188 V CB 1.615 33.426 31.823 -0.020 0.000 1.014 188 V HN 0.253 nan 8.190 nan 0.000 0.425 189 A N 3.005 125.854 122.820 0.049 0.000 2.422 189 A HA 1.027 5.346 4.320 -0.002 0.000 0.302 189 A C -0.406 177.255 177.584 0.128 0.000 1.041 189 A CA -0.106 51.990 52.037 0.099 0.000 0.708 189 A CB 2.021 21.120 19.000 0.165 0.000 1.257 189 A HN 1.551 nan 8.150 nan 0.000 0.414 190 S N 0.405 116.186 115.700 0.135 0.000 2.565 190 S HA 0.893 5.362 4.470 -0.002 0.000 0.269 190 S C -0.837 173.860 174.600 0.162 0.000 1.153 190 S CA -0.586 57.679 58.200 0.109 0.000 0.835 190 S CB 1.145 64.324 63.200 -0.034 0.000 1.122 190 S HN 1.948 nan 8.310 nan 0.000 0.462 191 F N -1.006 118.957 119.950 0.022 0.000 2.662 191 F HA 0.912 5.438 4.527 -0.001 0.000 0.312 191 F C -1.039 174.650 175.800 -0.186 0.000 1.113 191 F CA -0.742 57.156 58.000 -0.169 0.000 0.951 191 F CB 1.498 40.430 39.000 -0.112 0.000 1.344 191 F HN 0.943 nan 8.300 nan 0.000 0.462 192 E N 1.541 121.678 120.200 -0.104 0.000 2.321 192 E HA 0.709 5.058 4.350 -0.002 0.000 0.281 192 E C -2.125 174.373 176.600 -0.169 0.000 0.910 192 E CA -0.974 55.318 56.400 -0.181 0.000 0.770 192 E CB 2.173 31.748 29.700 -0.208 0.000 1.225 192 E HN 1.225 nan 8.360 nan 0.000 0.417 193 A N 2.649 125.381 122.820 -0.148 0.000 2.435 193 A HA 0.847 5.166 4.320 -0.002 0.000 0.304 193 A C -0.987 176.562 177.584 -0.060 0.000 1.064 193 A CA -0.510 51.504 52.037 -0.039 0.000 0.727 193 A CB 2.278 21.126 19.000 -0.253 0.000 1.284 193 A HN 0.475 nan 8.150 nan 0.000 0.415 194 T N 1.504 116.191 114.554 0.222 0.000 2.993 194 T HA 0.674 5.023 4.350 -0.002 0.000 0.312 194 T C -1.175 173.850 174.700 0.541 0.000 1.115 194 T CA -0.205 62.071 62.100 0.293 0.000 1.027 194 T CB 0.841 69.879 68.868 0.283 0.000 1.116 194 T HN 1.171 nan 8.240 nan 0.000 0.464 195 F N -0.638 119.467 119.950 0.258 0.000 2.641 195 F HA 0.768 5.294 4.527 -0.001 0.000 0.308 195 F C -0.456 175.504 175.800 0.267 0.000 1.105 195 F CA -1.135 57.049 58.000 0.307 0.000 0.964 195 F CB 1.167 40.316 39.000 0.248 0.000 1.294 195 F HN 0.520 nan 8.300 nan 0.000 0.442 196 T N 0.943 115.702 114.554 0.341 0.000 2.797 196 T HA 0.785 5.134 4.350 -0.002 0.000 0.279 196 T C -0.902 173.954 174.700 0.260 0.000 0.991 196 T CA -0.518 61.643 62.100 0.103 0.000 0.979 196 T CB 1.328 70.226 68.868 0.049 0.000 0.943 196 T HN 0.821 nan 8.240 nan 0.000 0.444 197 F N 1.434 121.470 119.950 0.144 0.000 2.631 197 F HA 0.901 5.426 4.527 -0.002 0.000 0.328 197 F C -1.460 174.445 175.800 0.175 0.000 1.067 197 F CA -2.146 55.972 58.000 0.197 0.000 0.969 197 F CB 1.322 40.468 39.000 0.244 0.000 1.332 197 F HN 0.569 nan 8.300 nan 0.000 0.490 198 L N 2.852 124.283 121.223 0.346 0.000 2.504 198 L HA 0.563 4.902 4.340 -0.002 0.000 0.265 198 L C -1.706 175.360 176.870 0.326 0.000 0.975 198 L CA -0.849 54.144 54.840 0.256 0.000 0.864 198 L CB 1.103 43.257 42.059 0.158 0.000 1.212 198 L HN 0.695 nan 8.230 nan 0.000 0.416 199 I N 4.833 125.642 120.570 0.399 0.000 2.307 199 I HA 0.394 4.563 4.170 -0.002 0.000 0.289 199 I C -0.101 176.136 176.117 0.200 0.000 1.021 199 I CA -0.398 61.090 61.300 0.313 0.000 1.224 199 I CB 1.114 39.342 38.000 0.380 0.000 1.376 199 I HN 0.554 nan 8.210 nan 0.000 0.470 200 K N 4.557 125.043 120.400 0.143 0.000 2.345 200 K HA 0.599 4.918 4.320 -0.002 0.000 0.255 200 K C -1.090 175.557 176.600 0.078 0.000 0.934 200 K CA -0.409 55.934 56.287 0.094 0.000 0.801 200 K CB 1.967 34.515 32.500 0.080 0.000 1.137 200 K HN 0.512 nan 8.250 nan 0.000 0.424 201 S N 3.818 119.552 115.700 0.056 0.000 2.575 201 S HA 0.463 4.932 4.470 -0.002 0.000 0.278 201 S C -2.327 172.291 174.600 0.030 0.000 1.139 201 S CA -1.367 56.863 58.200 0.051 0.000 0.954 201 S CB 1.383 64.618 63.200 0.058 0.000 1.054 201 S HN 0.536 nan 8.310 nan 0.000 0.483 202 P HA 0.178 nan 4.420 nan 0.000 0.234 202 P C -0.367 176.943 177.300 0.016 0.000 1.175 202 P CA 0.368 63.481 63.100 0.021 0.000 0.801 202 P CB -0.066 31.651 31.700 0.028 0.000 0.891 203 D N -0.731 119.688 120.400 0.032 0.000 2.217 203 D HA 0.067 4.706 4.640 -0.002 0.000 0.248 203 D C 1.006 177.283 176.300 -0.038 0.000 1.008 203 D CA -0.362 53.656 54.000 0.029 0.000 0.914 203 D CB 1.216 42.083 40.800 0.111 0.000 1.182 203 D HN -0.122 nan 8.370 nan 0.000 0.451 204 S N 1.164 116.805 115.700 -0.099 0.000 2.451 204 S HA -0.293 4.176 4.470 -0.002 0.000 0.272 204 S C 0.628 174.928 174.600 -0.500 0.000 1.136 204 S CA 1.258 59.282 58.200 -0.294 0.000 1.209 204 S CB -1.194 61.857 63.200 -0.248 0.000 1.130 204 S HN 0.756 nan 8.310 nan 0.000 0.440 205 H N 1.828 120.767 119.070 -0.219 0.000 2.823 205 H HA 0.476 5.031 4.556 -0.002 0.000 0.332 205 H C -3.059 172.264 175.328 -0.009 0.000 0.980 205 H CA -2.172 53.810 56.048 -0.109 0.000 1.286 205 H CB 1.479 31.184 29.762 -0.095 0.000 1.541 205 H HN 0.248 nan 8.280 nan 0.000 0.521 206 P HA 0.275 nan 4.420 nan 0.000 0.270 206 P C -0.753 176.698 177.300 0.252 0.000 1.223 206 P CA -0.118 63.078 63.100 0.159 0.000 0.785 206 P CB 0.858 32.623 31.700 0.107 0.000 0.923 207 A N 0.814 123.751 122.820 0.195 0.000 2.599 207 A HA 0.375 4.694 4.320 -0.002 0.000 0.294 207 A C -0.320 177.328 177.584 0.107 0.000 1.055 207 A CA -0.395 51.743 52.037 0.169 0.000 0.683 207 A CB 0.735 19.749 19.000 0.023 0.000 1.278 207 A HN 0.455 nan 8.150 nan 0.000 0.412 208 D N -0.143 120.311 120.400 0.090 0.000 2.454 208 D HA 0.411 5.050 4.640 -0.002 0.000 0.219 208 D C 0.760 177.143 176.300 0.138 0.000 1.081 208 D CA 1.598 55.670 54.000 0.121 0.000 0.867 208 D CB 1.373 42.216 40.800 0.071 0.000 1.054 208 D HN 1.364 nan 8.370 nan 0.000 0.500 209 G N 0.498 109.364 108.800 0.111 0.000 2.369 209 G HA2 0.165 4.124 3.960 -0.002 0.000 0.307 209 G HA3 0.165 4.124 3.960 -0.002 0.000 0.307 209 G C -1.666 173.263 174.900 0.049 0.000 1.327 209 G CA -0.886 44.277 45.100 0.105 0.000 0.963 209 G HN 0.015 nan 8.290 nan 0.000 0.590 210 I N 0.217 120.794 120.570 0.012 0.000 2.785 210 I HA 0.775 4.944 4.170 -0.002 0.000 0.302 210 I C 0.302 176.407 176.117 -0.021 0.000 1.069 210 I CA -1.017 60.266 61.300 -0.028 0.000 1.045 210 I CB 2.222 40.185 38.000 -0.060 0.000 1.236 210 I HN 1.125 nan 8.210 nan 0.000 0.429 211 A N 4.131 126.940 122.820 -0.019 0.000 2.488 211 A HA 0.683 5.002 4.320 -0.002 0.000 0.298 211 A C -1.568 176.053 177.584 0.061 0.000 1.044 211 A CA -0.387 51.679 52.037 0.049 0.000 0.693 211 A CB 1.436 20.465 19.000 0.049 0.000 1.272 211 A HN 0.561 nan 8.150 nan 0.000 0.402 212 F N 3.368 123.316 119.950 -0.004 0.000 2.420 212 F HA 0.801 5.327 4.527 -0.002 0.000 0.342 212 F C -0.857 175.018 175.800 0.124 0.000 1.113 212 F CA -1.310 56.638 58.000 -0.087 0.000 1.059 212 F CB 0.820 39.823 39.000 0.006 0.000 1.128 212 F HN 0.625 nan 8.300 nan 0.000 0.475 213 F N 4.891 124.271 119.950 -0.951 0.000 2.643 213 F HA 0.815 5.341 4.527 -0.002 0.000 0.314 213 F C -2.005 173.357 175.800 -0.730 0.000 1.096 213 F CA -1.823 55.781 58.000 -0.660 0.000 0.953 213 F CB 1.148 39.931 39.000 -0.361 0.000 1.345 213 F HN 0.300 nan 8.300 nan 0.000 0.468 214 I N 2.258 122.651 120.570 -0.295 0.000 2.498 214 I HA 0.657 4.826 4.170 -0.002 0.000 0.290 214 I C -0.694 175.436 176.117 0.022 0.000 1.032 214 I CA -0.522 60.620 61.300 -0.264 0.000 1.073 214 I CB 2.195 40.078 38.000 -0.195 0.000 1.251 214 I HN 0.928 nan 8.210 nan 0.000 0.426 215 S N 3.823 119.541 115.700 0.031 0.000 2.705 215 S HA 0.493 4.962 4.470 -0.002 0.000 0.280 215 S C -1.090 173.547 174.600 0.062 0.000 1.174 215 S CA -1.155 57.103 58.200 0.097 0.000 0.823 215 S CB 1.447 64.763 63.200 0.193 0.000 1.162 215 S HN 0.640 nan 8.310 nan 0.000 0.487 216 N N 0.462 119.199 118.700 0.061 0.000 2.479 216 N HA 0.133 4.872 4.740 -0.002 0.000 0.257 216 N C 1.226 176.761 175.510 0.041 0.000 1.232 216 N CA -0.413 52.669 53.050 0.054 0.000 0.920 216 N CB 0.376 38.890 38.487 0.045 0.000 1.105 216 N HN 0.697 nan 8.380 nan 0.000 0.444 217 I N 0.246 120.836 120.570 0.034 0.000 2.181 217 I HA -0.349 3.819 4.170 -0.002 0.000 0.247 217 I C 1.372 177.488 176.117 -0.003 0.000 1.081 217 I CA 1.861 63.166 61.300 0.008 0.000 1.340 217 I CB -0.418 37.570 38.000 -0.020 0.000 1.036 217 I HN 0.637 nan 8.210 nan 0.000 0.417 218 D N 0.195 120.592 120.400 -0.005 0.000 2.325 218 D HA -0.013 4.626 4.640 -0.002 0.000 0.234 218 D C 0.833 177.131 176.300 -0.003 0.000 1.122 218 D CA -0.006 53.989 54.000 -0.009 0.000 0.850 218 D CB -0.260 40.529 40.800 -0.018 0.000 0.921 218 D HN 0.113 nan 8.370 nan 0.000 0.513 219 S N 0.389 116.096 115.700 0.011 0.000 2.563 219 S HA 0.305 4.774 4.470 -0.002 0.000 0.284 219 S C 0.150 174.743 174.600 -0.012 0.000 1.331 219 S CA -0.188 58.011 58.200 -0.002 0.000 1.047 219 S CB 0.319 63.532 63.200 0.023 0.000 0.859 219 S HN 0.452 nan 8.310 nan 0.000 0.514 220 S N 3.749 119.419 115.700 -0.051 0.000 2.607 220 S HA 0.523 4.992 4.470 -0.002 0.000 0.273 220 S C -0.553 173.985 174.600 -0.102 0.000 1.148 220 S CA -1.083 57.082 58.200 -0.057 0.000 0.833 220 S CB 0.434 63.609 63.200 -0.041 0.000 1.130 220 S HN 0.718 nan 8.310 nan 0.000 0.470 221 I N 2.214 122.721 120.570 -0.104 0.000 2.752 221 I HA 0.138 4.307 4.170 -0.002 0.000 0.286 221 I C -2.102 173.954 176.117 -0.101 0.000 1.180 221 I CA -1.047 60.177 61.300 -0.127 0.000 1.404 221 I CB -0.418 37.521 38.000 -0.103 0.000 1.389 221 I HN 0.448 nan 8.210 nan 0.000 0.549 222 P HA 0.006 nan 4.420 nan 0.000 0.269 222 P C -0.212 177.054 177.300 -0.058 0.000 1.215 222 P CA -0.163 62.891 63.100 -0.077 0.000 0.780 222 P CB 0.574 32.227 31.700 -0.078 0.000 0.898 223 S N 1.646 117.322 115.700 -0.041 0.000 2.516 223 S HA 0.354 4.823 4.470 -0.002 0.000 0.282 223 S C 1.181 175.764 174.600 -0.029 0.000 1.286 223 S CA 0.834 59.014 58.200 -0.034 0.000 1.066 223 S CB -1.212 61.972 63.200 -0.026 0.000 0.884 223 S HN 0.864 nan 8.310 nan 0.000 0.491 224 G N 3.439 112.220 108.800 -0.031 0.000 2.246 224 G HA2 -0.244 3.715 3.960 -0.002 0.000 0.273 224 G HA3 -0.244 3.715 3.960 -0.002 0.000 0.273 224 G C 0.319 175.205 174.900 -0.024 0.000 1.055 224 G CA 0.409 45.493 45.100 -0.027 0.000 0.851 224 G HN 1.363 nan 8.290 nan 0.000 0.500 225 S N -0.648 115.031 115.700 -0.034 0.000 2.602 225 S HA 0.477 4.946 4.470 -0.002 0.000 0.246 225 S C 1.050 175.630 174.600 -0.032 0.000 1.009 225 S CA 0.583 58.766 58.200 -0.029 0.000 1.052 225 S CB 0.175 63.343 63.200 -0.053 0.000 0.778 225 S HN 1.127 nan 8.310 nan 0.000 0.455 226 T N -1.516 113.019 114.554 -0.032 0.000 2.793 226 T HA 0.721 5.070 4.350 -0.002 0.000 0.299 226 T C 1.264 175.949 174.700 -0.025 0.000 1.038 226 T CA -0.112 61.968 62.100 -0.035 0.000 0.948 226 T CB -0.097 68.745 68.868 -0.042 0.000 1.231 226 T HN 1.107 nan 8.240 nan 0.000 0.538 227 G N 1.636 110.415 108.800 -0.033 0.000 2.582 227 G HA2 -0.393 3.566 3.960 -0.002 0.000 0.288 227 G HA3 -0.393 3.566 3.960 -0.002 0.000 0.288 227 G C 0.777 175.682 174.900 0.008 0.000 1.247 227 G CA 0.978 46.057 45.100 -0.035 0.000 0.972 227 G HN 1.228 nan 8.290 nan 0.000 0.557 228 R N 0.441 120.958 120.500 0.028 0.000 2.303 228 R HA 0.163 4.502 4.340 -0.002 0.000 0.225 228 R C 2.324 178.673 176.300 0.081 0.000 1.114 228 R CA 2.001 58.147 56.100 0.076 0.000 1.007 228 R CB -0.409 29.943 30.300 0.087 0.000 0.861 228 R HN 0.476 nan 8.270 nan 0.000 0.471 229 L N 0.729 121.994 121.223 0.070 0.000 2.492 229 L HA 0.169 4.508 4.340 -0.002 0.000 0.223 229 L C 0.650 177.598 176.870 0.130 0.000 1.132 229 L CA 0.117 55.031 54.840 0.122 0.000 0.850 229 L CB -0.200 41.915 42.059 0.093 0.000 0.966 229 L HN 0.238 nan 8.230 nan 0.000 0.454 230 L N 0.361 121.618 121.223 0.056 0.000 4.001 230 L HA -0.289 4.050 4.340 -0.002 0.000 0.413 230 L C 1.135 177.947 176.870 -0.096 0.000 1.185 230 L CA 0.337 55.179 54.840 0.004 0.000 0.963 230 L CB -2.528 39.559 42.059 0.047 0.000 1.976 230 L HN 0.530 nan 8.230 nan 0.000 0.939 231 G N -0.976 107.759 108.800 -0.107 0.000 2.203 231 G HA2 -0.324 3.635 3.960 -0.002 0.000 0.263 231 G HA3 -0.324 3.635 3.960 -0.002 0.000 0.263 231 G C 0.624 175.324 174.900 -0.334 0.000 1.012 231 G CA 0.695 45.685 45.100 -0.183 0.000 0.749 231 G HN 0.476 nan 8.290 nan 0.000 0.512 232 L N -2.565 118.426 121.223 -0.386 0.000 2.694 232 L HA 0.465 4.804 4.340 -0.002 0.000 0.228 232 L C 0.676 177.027 176.870 -0.865 0.000 1.048 232 L CA -0.024 54.358 54.840 -0.762 0.000 0.887 232 L CB 0.231 41.662 42.059 -1.047 0.000 1.265 232 L HN 0.120 nan 8.230 nan 0.000 0.492 233 F N 0.645 120.522 119.950 -0.121 0.000 2.480 233 F HA 0.387 4.914 4.527 -0.001 0.000 0.329 233 F C -1.484 174.277 175.800 -0.064 0.000 1.091 233 F CA -2.134 55.818 58.000 -0.080 0.000 0.972 233 F CB 0.485 39.451 39.000 -0.057 0.000 1.150 233 F HN -0.272 nan 8.300 nan 0.000 0.467 234 P HA -0.041 nan 4.420 nan 0.000 0.220 234 P C -0.598 176.737 177.300 0.059 0.000 1.152 234 P CA 1.223 64.353 63.100 0.051 0.000 0.812 234 P CB 0.212 31.932 31.700 0.034 0.000 0.792 235 D N -1.815 118.635 120.400 0.084 0.000 2.744 235 D HA 0.473 5.112 4.640 -0.002 0.000 0.304 235 D C -0.484 175.832 176.300 0.027 0.000 1.179 235 D CA -0.999 53.028 54.000 0.044 0.000 1.024 235 D CB 0.016 40.830 40.800 0.024 0.000 1.453 235 D HN -0.129 nan 8.370 nan 0.000 0.529 236 A N -0.231 122.583 122.820 -0.010 0.000 2.684 236 A HA 0.215 4.534 4.320 -0.002 0.000 0.288 236 A C 0.190 177.727 177.584 -0.079 0.000 1.337 236 A CA -0.482 51.523 52.037 -0.053 0.000 0.946 236 A CB -1.396 17.583 19.000 -0.035 0.000 1.093 236 A HN 0.454 nan 8.150 nan 0.000 0.543 237 N N 0.000 118.659 118.700 -0.068 0.000 1.763 237 N HA 0.000 4.739 4.740 -0.002 0.000 0.220 237 N CA 0.000 53.011 53.050 -0.065 0.000 0.885 237 N CB 0.000 38.469 38.487 -0.030 0.000 1.341 237 N HN 0.000 nan 8.380 nan 0.000 0.667