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 1bnn_1_A DATA FIRST_RESID 4 DATA SEQUENCE HWGYGKHNGP EHWHKDFPIA KGERQSPVDI DTHTAKYDPS LKPLSVSYDQ DATA SEQUENCE ATSLRILNNG HAFNVEFDDS QDKAVLKGGP LDGTYRLIQF HFHWGSLDGQ DATA SEQUENCE GSEHTVDKKK YAAELHLVHW NTXKYGDFGK AVQQPDGLAV LGIFLKVGSA DATA SEQUENCE KPGLQKVVDV LDSIKTKGKS ADFTNFDPRG LLPESLDYWT YPGSLTTPPL DATA SEQUENCE LECVTWIVLK EPISVSSEQV LKFRKLNFNG EGEPEELMVD NWRPAQPLKN DATA SEQUENCE RQIKASFK 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 4 H HA 0.000 nan 4.556 nan 0.000 0.296 4 H C 0.000 175.357 175.328 0.049 0.000 0.993 4 H CA 0.000 56.059 56.048 0.018 0.000 1.023 4 H CB 0.000 nan 29.762 nan 0.000 1.292 5 W N -0.524 120.795 121.300 0.032 0.000 2.112 5 W HA 0.089 nan 4.660 nan 0.000 0.349 5 W C -1.864 174.653 176.519 -0.002 0.000 1.289 5 W CA -0.780 56.561 57.345 -0.007 0.000 1.256 5 W CB 0.356 29.652 29.460 -0.274 0.000 1.148 5 W HN -0.067 8.281 8.180 0.280 0.000 0.590 6 G N -1.237 107.720 108.800 0.262 0.000 2.588 6 G HA2 0.057 nan 3.960 nan 0.000 0.281 6 G HA3 0.057 nan 3.960 nan 0.000 0.281 6 G C -2.968 171.884 174.900 -0.081 0.000 1.223 6 G CA 0.413 45.472 45.100 -0.068 0.000 0.871 6 G HN 0.042 8.688 8.290 0.595 0.000 0.492 7 Y N -0.439 119.877 120.300 0.028 0.000 2.641 7 Y HA 0.319 nan 4.550 nan 0.000 0.248 7 Y C 0.234 176.079 175.900 -0.091 0.000 1.170 7 Y CA -1.251 56.856 58.100 0.012 0.000 1.201 7 Y CB 0.881 39.335 38.460 -0.010 0.000 1.232 7 Y HN -0.062 8.162 8.280 -0.093 0.000 0.537 8 G N 0.528 109.320 108.800 -0.014 0.000 2.580 8 G HA2 0.088 nan 3.960 nan 0.000 0.278 8 G HA3 0.088 nan 3.960 nan 0.000 0.278 8 G C -1.218 173.642 174.900 -0.066 0.000 1.212 8 G CA -0.827 44.249 45.100 -0.040 0.000 0.939 8 G HN -0.531 7.870 8.290 -0.041 -0.136 0.513 9 K N -0.401 119.912 120.400 -0.143 0.000 2.063 9 K HA -0.322 nan 4.320 nan 0.000 0.208 9 K C 2.052 178.468 176.600 -0.306 0.000 1.048 9 K CA 2.604 58.737 56.287 -0.257 0.000 0.928 9 K CB 0.159 32.407 32.500 -0.419 0.000 0.713 9 K HN 0.454 8.633 8.250 -0.118 0.000 0.442 10 H N -6.489 112.564 119.070 -0.027 0.000 2.535 10 H HA -0.048 nan 4.556 nan 0.000 0.273 10 H C -0.073 174.920 175.328 -0.557 0.000 0.983 10 H CA 2.163 58.067 56.048 -0.240 0.000 1.238 10 H CB 0.068 29.738 29.762 -0.153 0.000 1.412 10 H HN 0.200 8.270 8.280 -0.351 0.000 0.562 11 N N -3.875 114.724 118.700 -0.167 0.000 2.232 11 N HA 0.025 nan 4.740 nan 0.000 0.240 11 N C -0.277 175.364 175.510 0.219 0.000 1.307 11 N CA -1.174 51.860 53.050 -0.028 0.000 0.859 11 N CB 0.126 38.632 38.487 0.032 0.000 1.260 11 N HN -0.834 7.402 8.380 -0.070 0.102 0.501 12 G N 1.626 110.520 108.800 0.157 0.000 2.611 12 G HA2 0.201 nan 3.960 nan 0.000 0.273 12 G HA3 0.201 nan 3.960 nan 0.000 0.273 12 G C -1.560 173.038 174.900 -0.503 0.000 1.305 12 G CA -1.484 43.604 45.100 -0.021 0.000 1.010 12 G HN 0.019 8.401 8.290 0.154 0.000 0.509 13 P HA -0.273 nan 4.420 nan 0.000 0.218 13 P C 1.010 177.772 177.300 -0.897 0.000 1.154 13 P CA 2.608 64.549 63.100 -1.932 0.000 0.872 13 P CB -0.107 30.867 31.700 -1.209 0.000 0.790 14 E N -4.850 115.056 120.200 -0.491 0.000 2.515 14 E HA -0.283 nan 4.350 nan 0.000 0.201 14 E C 0.398 176.873 176.600 -0.209 0.000 1.071 14 E CA 2.091 58.314 56.400 -0.296 0.000 0.880 14 E CB -1.922 27.592 29.700 -0.310 0.000 0.828 14 E HN 0.564 8.630 8.360 -0.467 0.014 0.540 15 H N -3.018 116.015 119.070 -0.062 0.000 2.885 15 H HA 0.260 nan 4.556 nan 0.000 0.260 15 H C 1.709 177.118 175.328 0.136 0.000 0.985 15 H CA 1.260 57.332 56.048 0.041 0.000 1.210 15 H CB 1.525 31.330 29.762 0.072 0.000 1.466 15 H HN 0.089 8.080 8.280 -0.145 0.202 0.493 16 W N 0.100 121.490 121.300 0.151 0.000 2.321 16 W HA -0.339 nan 4.660 nan 0.000 0.306 16 W C 1.684 178.294 176.519 0.151 0.000 1.217 16 W CA 3.269 60.711 57.345 0.163 0.000 1.257 16 W CB -1.590 27.915 29.460 0.075 0.000 1.145 16 W HN -0.253 7.879 8.180 0.120 0.120 0.509 17 H N -3.930 115.321 119.070 0.302 0.000 2.426 17 H HA -0.298 nan 4.556 nan 0.000 0.298 17 H C 1.408 176.807 175.328 0.118 0.000 1.107 17 H CA 2.541 58.698 56.048 0.182 0.000 1.298 17 H CB -0.731 29.089 29.762 0.097 0.000 1.377 17 H HN 0.011 8.565 8.280 0.487 0.019 0.519 18 K N -1.530 118.548 120.400 -0.536 0.000 2.103 18 K HA -0.245 nan 4.320 nan 0.000 0.207 18 K C 0.817 177.304 176.600 -0.190 0.000 1.048 18 K CA 2.196 58.275 56.287 -0.347 0.000 0.930 18 K CB -0.033 32.267 32.500 -0.333 0.000 0.716 18 K HN -0.483 7.226 8.250 -0.870 0.019 0.444 19 D N -3.860 116.414 120.400 -0.209 0.000 2.355 19 D HA 0.012 nan 4.640 nan 0.000 0.206 19 D C 0.206 176.011 176.300 -0.825 0.000 1.010 19 D CA 1.699 55.386 54.000 -0.521 0.000 0.875 19 D CB 1.704 42.108 40.800 -0.659 0.000 0.966 19 D HN -0.656 7.553 8.370 -0.090 0.107 0.512 20 F N -1.392 118.554 119.950 -0.007 0.000 2.691 20 F HA 0.519 nan 4.527 nan 0.000 0.371 20 F C -1.903 173.926 175.800 0.047 0.000 1.159 20 F CA -3.216 54.776 58.000 -0.013 0.000 1.174 20 F CB 0.172 39.121 39.000 -0.085 0.000 1.419 20 F HN 0.016 8.165 8.300 0.058 0.186 0.514 21 P HA -0.263 nan 4.420 nan 0.000 0.217 21 P C 1.097 178.481 177.300 0.140 0.000 1.148 21 P CA 2.720 65.903 63.100 0.139 0.000 0.834 21 P CB -0.038 31.709 31.700 0.079 0.000 0.783 22 I N -3.396 117.256 120.570 0.137 0.000 2.800 22 I HA -0.278 nan 4.170 nan 0.000 0.266 22 I C 0.630 176.816 176.117 0.116 0.000 1.249 22 I CA 0.421 61.785 61.300 0.107 0.000 1.458 22 I CB -0.749 37.303 38.000 0.086 0.000 1.093 22 I HN -0.285 7.981 8.210 0.151 0.034 0.466 23 A N 0.229 123.148 122.820 0.166 0.000 2.070 23 A HA -0.241 nan 4.320 nan 0.000 0.220 23 A C 1.379 179.032 177.584 0.116 0.000 1.159 23 A CA 2.762 54.905 52.037 0.177 0.000 0.656 23 A CB -0.471 18.698 19.000 0.282 0.000 0.800 23 A HN 0.021 8.122 8.150 0.209 0.174 0.453 24 K N -4.084 116.373 120.400 0.094 0.000 2.397 24 K HA 0.134 nan 4.320 nan 0.000 0.202 24 K C 0.251 176.876 176.600 0.043 0.000 1.022 24 K CA -1.680 54.633 56.287 0.043 0.000 1.141 24 K CB -0.493 32.019 32.500 0.020 0.000 0.857 24 K HN -0.295 7.980 8.250 0.113 0.044 0.514 25 G N -0.554 108.282 108.800 0.060 0.000 2.647 25 G HA2 -0.170 nan 3.960 nan 0.000 0.271 25 G HA3 -0.170 nan 3.960 nan 0.000 0.271 25 G C 0.685 175.615 174.900 0.051 0.000 1.300 25 G CA -0.072 45.061 45.100 0.055 0.000 0.997 25 G HN 0.038 8.173 8.290 0.074 0.200 0.533 26 E N -0.858 119.374 120.200 0.053 0.000 2.250 26 E HA -0.035 nan 4.350 nan 0.000 0.192 26 E C 0.102 176.747 176.600 0.075 0.000 0.986 26 E CA 1.109 57.541 56.400 0.054 0.000 0.849 26 E CB 0.628 30.356 29.700 0.048 0.000 0.797 26 E HN 0.327 8.753 8.360 0.053 -0.034 0.482 27 R N -2.162 118.395 120.500 0.095 0.000 2.748 27 R HA 0.251 nan 4.340 nan 0.000 0.283 27 R C -0.636 175.763 176.300 0.165 0.000 1.507 27 R CA -1.297 54.887 56.100 0.141 0.000 1.666 27 R CB 0.078 30.466 30.300 0.146 0.000 1.237 27 R HN -0.580 8.024 8.270 0.085 -0.282 0.633 28 Q N 0.201 120.085 119.800 0.140 0.000 2.230 28 Q HA 0.524 nan 4.340 nan 0.000 0.248 28 Q C -1.002 175.086 176.000 0.147 0.000 0.915 28 Q CA -0.904 54.980 55.803 0.136 0.000 0.900 28 Q CB 2.621 31.414 28.738 0.092 0.000 1.229 28 Q HN 0.068 8.405 8.270 0.112 0.000 0.439 29 S N 1.687 117.469 115.700 0.138 0.000 2.638 29 S HA 0.678 nan 4.470 nan 0.000 0.302 29 S C -2.560 171.999 174.600 -0.067 0.000 1.096 29 S CA -2.758 55.454 58.200 0.019 0.000 0.953 29 S CB 0.948 64.150 63.200 0.003 0.000 1.107 29 S HN 0.459 8.862 8.310 0.156 0.000 0.503 30 P HA 0.510 nan 4.420 nan 0.000 0.282 30 P C -1.696 175.394 177.300 -0.351 0.000 1.287 30 P CA -1.042 61.658 63.100 -0.668 0.000 0.792 30 P CB 0.904 32.023 31.700 -0.969 0.000 1.163 31 V N -8.413 111.294 119.914 -0.345 0.000 3.130 31 V HA 0.540 nan 4.120 nan 0.000 0.310 31 V C -1.686 174.310 176.094 -0.163 0.000 1.158 31 V CA -2.755 59.403 62.300 -0.237 0.000 1.029 31 V CB 3.201 34.790 31.823 -0.389 0.000 1.057 31 V HN -0.460 7.494 8.190 -0.394 0.000 0.436 32 D N -0.330 119.975 120.400 -0.159 0.000 2.264 32 D HA 0.267 nan 4.640 nan 0.000 0.250 32 D C 0.031 176.210 176.300 -0.202 0.000 1.113 32 D CA -0.806 53.111 54.000 -0.138 0.000 0.871 32 D CB 1.326 42.056 40.800 -0.117 0.000 1.167 32 D HN 0.239 8.512 8.370 -0.162 0.000 0.447 33 I N 6.252 126.676 120.570 -0.243 0.000 2.281 33 I HA -0.053 nan 4.170 nan 0.000 0.293 33 I C -1.371 174.539 176.117 -0.346 0.000 1.085 33 I CA -0.545 60.513 61.300 -0.403 0.000 1.257 33 I CB 0.580 38.151 38.000 -0.714 0.000 1.430 33 I HN 0.737 8.712 8.210 -0.195 0.118 0.489 34 D N 8.438 128.690 120.400 -0.245 0.000 2.422 34 D HA 0.106 nan 4.640 nan 0.000 0.227 34 D C 1.307 177.512 176.300 -0.159 0.000 1.190 34 D CA -0.938 52.969 54.000 -0.156 0.000 0.905 34 D CB 0.269 41.018 40.800 -0.085 0.000 1.034 34 D HN 0.093 8.324 8.370 -0.232 0.000 0.507 35 T N 5.122 119.561 114.554 -0.191 0.000 2.778 35 T HA -0.288 nan 4.350 nan 0.000 0.269 35 T C 2.089 176.682 174.700 -0.180 0.000 1.050 35 T CA 2.980 64.994 62.100 -0.143 0.000 1.137 35 T CB -0.403 68.393 68.868 -0.121 0.000 0.860 35 T HN 0.554 8.975 8.240 -0.200 -0.301 0.468 36 H N 1.180 120.267 119.070 0.029 0.000 2.428 36 H HA 0.027 nan 4.556 nan 0.000 0.296 36 H C 1.692 177.029 175.328 0.014 0.000 1.062 36 H CA 2.112 58.175 56.048 0.024 0.000 1.350 36 H CB -0.134 29.636 29.762 0.013 0.000 1.403 36 H HN -0.087 8.202 8.280 -0.216 -0.139 0.533 37 T N -7.003 107.603 114.554 0.086 0.000 3.069 37 T HA 0.114 nan 4.350 nan 0.000 0.252 37 T C 0.083 174.801 174.700 0.030 0.000 1.053 37 T CA -0.687 61.444 62.100 0.052 0.000 0.964 37 T CB -0.005 68.880 68.868 0.028 0.000 1.005 37 T HN -0.571 7.849 8.240 0.048 -0.151 0.532 38 A N 2.248 125.084 122.820 0.026 0.000 2.440 38 A HA -0.018 nan 4.320 nan 0.000 0.251 38 A C -1.244 176.370 177.584 0.051 0.000 1.089 38 A CA 0.104 52.167 52.037 0.042 0.000 0.779 38 A CB 0.754 19.807 19.000 0.088 0.000 1.022 38 A HN -0.580 7.522 8.150 0.021 0.060 0.492 39 K N 5.026 125.454 120.400 0.047 0.000 2.264 39 K HA 0.178 nan 4.320 nan 0.000 0.277 39 K C -0.776 175.828 176.600 0.008 0.000 1.067 39 K CA -1.548 54.758 56.287 0.031 0.000 0.900 39 K CB 1.612 34.120 32.500 0.014 0.000 1.124 39 K HN 0.248 8.620 8.250 0.053 -0.091 0.469 40 Y N 8.346 128.589 120.300 -0.095 0.000 2.632 40 Y HA -0.192 nan 4.550 nan 0.000 0.329 40 Y C -1.199 174.646 175.900 -0.091 0.000 1.174 40 Y CA -0.005 58.004 58.100 -0.152 0.000 1.469 40 Y CB 0.464 38.830 38.460 -0.156 0.000 1.242 40 Y HN 0.306 8.665 8.280 0.131 0.000 0.540 41 D N 8.513 128.415 120.400 -0.830 0.000 2.471 41 D HA 0.364 nan 4.640 nan 0.000 0.245 41 D C -1.109 174.675 176.300 -0.859 0.000 1.116 41 D CA -3.233 50.359 54.000 -0.680 0.000 0.853 41 D CB 2.077 42.704 40.800 -0.287 0.000 1.123 41 D HN 0.440 8.433 8.370 -0.629 0.000 0.540 42 P HA 0.001 nan 4.420 nan 0.000 0.225 42 P C 0.074 177.271 177.300 -0.170 0.000 1.156 42 P CA 1.015 63.883 63.100 -0.386 0.000 0.787 42 P CB 0.365 31.955 31.700 -0.183 0.000 0.802 43 S N -1.926 113.680 115.700 -0.156 0.000 2.603 43 S HA -0.047 nan 4.470 nan 0.000 0.220 43 S C -0.134 174.435 174.600 -0.051 0.000 0.967 43 S CA 0.081 58.234 58.200 -0.077 0.000 0.920 43 S CB 0.036 63.200 63.200 -0.060 0.000 0.773 43 S HN -0.118 8.278 8.310 -0.196 -0.204 0.529 44 L N 2.422 123.602 121.223 -0.072 0.000 2.361 44 L HA -0.027 nan 4.340 nan 0.000 0.278 44 L C -0.507 176.386 176.870 0.038 0.000 1.113 44 L CA -0.052 54.787 54.840 -0.001 0.000 0.849 44 L CB 0.298 42.336 42.059 -0.035 0.000 1.155 44 L HN -0.803 7.253 8.230 -0.143 0.088 0.452 45 K N 7.671 128.112 120.400 0.067 0.000 2.168 45 K HA 0.366 nan 4.320 nan 0.000 0.258 45 K C -2.206 174.463 176.600 0.116 0.000 1.010 45 K CA -2.419 53.904 56.287 0.060 0.000 0.929 45 K CB -0.172 32.344 32.500 0.027 0.000 0.998 45 K HN 0.007 8.296 8.250 0.066 0.000 0.479 46 P HA 0.000 nan 4.420 nan 0.000 0.274 46 P C -0.549 176.788 177.300 0.061 0.000 1.237 46 P CA -0.432 62.730 63.100 0.104 0.000 0.793 46 P CB 0.414 32.139 31.700 0.042 0.000 0.977 47 L N 0.131 121.385 121.223 0.052 0.000 2.417 47 L HA 0.301 nan 4.340 nan 0.000 0.268 47 L C -0.041 176.761 176.870 -0.114 0.000 1.158 47 L CA 0.035 54.816 54.840 -0.097 0.000 0.819 47 L CB 0.801 42.762 42.059 -0.164 0.000 1.112 47 L HN 0.266 8.571 8.230 0.124 0.000 0.458 48 S N 3.428 119.031 115.700 -0.163 0.000 2.653 48 S HA 0.230 nan 4.470 nan 0.000 0.272 48 S C -1.850 172.611 174.600 -0.232 0.000 1.221 48 S CA -1.128 56.976 58.200 -0.159 0.000 1.149 48 S CB 0.254 63.384 63.200 -0.117 0.000 1.029 48 S HN 0.580 8.772 8.310 -0.196 0.000 0.481 49 V N 1.611 121.347 119.914 -0.297 0.000 2.318 49 V HA 0.539 nan 4.120 nan 0.000 0.271 49 V C -0.642 175.182 176.094 -0.451 0.000 1.030 49 V CA -2.544 59.452 62.300 -0.505 0.000 0.844 49 V CB -0.205 31.208 31.823 -0.682 0.000 1.015 49 V HN 0.364 8.405 8.190 -0.250 0.000 0.460 50 S N 9.276 124.776 115.700 -0.332 0.000 2.567 50 S HA 0.345 nan 4.470 nan 0.000 0.262 50 S C -0.810 173.816 174.600 0.043 0.000 1.237 50 S CA -0.863 57.257 58.200 -0.134 0.000 1.093 50 S CB 0.226 63.392 63.200 -0.057 0.000 1.095 50 S HN 0.516 8.652 8.310 -0.289 0.000 0.489 51 Y N 3.449 123.732 120.300 -0.027 0.000 2.658 51 Y HA 0.013 nan 4.550 nan 0.000 0.276 51 Y C -0.141 175.754 175.900 -0.008 0.000 1.167 51 Y CA -2.203 55.882 58.100 -0.026 0.000 1.230 51 Y CB -0.402 38.034 38.460 -0.040 0.000 1.144 51 Y HN 0.280 8.529 8.280 -0.053 0.000 0.529 52 D N -1.019 119.460 120.400 0.131 0.000 2.312 52 D HA -0.185 nan 4.640 nan 0.000 0.211 52 D C 1.005 177.349 176.300 0.074 0.000 0.964 52 D CA 2.068 56.115 54.000 0.078 0.000 0.877 52 D CB -0.744 40.080 40.800 0.040 0.000 0.924 52 D HN -0.010 8.351 8.370 0.102 0.070 0.515 53 Q N -2.575 117.278 119.800 0.088 0.000 2.172 53 Q HA 0.233 nan 4.340 nan 0.000 0.217 53 Q C -1.206 174.858 176.000 0.105 0.000 0.832 53 Q CA -1.429 54.422 55.803 0.080 0.000 1.010 53 Q CB 0.289 29.066 28.738 0.065 0.000 1.133 53 Q HN -0.500 7.798 8.270 0.105 0.035 0.489 54 A N 0.440 123.334 122.820 0.124 0.000 2.546 54 A HA -0.023 nan 4.320 nan 0.000 0.243 54 A C -0.802 176.940 177.584 0.263 0.000 1.063 54 A CA 1.017 53.154 52.037 0.167 0.000 0.757 54 A CB 0.292 19.340 19.000 0.081 0.000 0.991 54 A HN -0.878 7.277 8.150 0.123 0.069 0.503 55 T N 5.624 120.375 114.554 0.330 0.000 2.893 55 T HA 0.275 nan 4.350 nan 0.000 0.324 55 T C -1.152 173.684 174.700 0.227 0.000 1.082 55 T CA -0.758 61.485 62.100 0.238 0.000 0.983 55 T CB 0.237 69.194 68.868 0.149 0.000 1.005 55 T HN 0.440 8.887 8.240 0.344 0.000 0.475 56 S N 6.126 121.855 115.700 0.048 0.000 2.565 56 S HA 0.440 nan 4.470 nan 0.000 0.276 56 S C -0.230 174.263 174.600 -0.180 0.000 1.326 56 S CA -0.130 57.828 58.200 -0.403 0.000 1.045 56 S CB 0.848 63.831 63.200 -0.362 0.000 0.918 56 S HN 0.361 8.738 8.310 0.112 0.000 0.505 57 L N 0.378 121.477 121.223 -0.207 0.000 2.488 57 L HA 0.338 nan 4.340 nan 0.000 0.186 57 L C -0.044 176.799 176.870 -0.044 0.000 1.124 57 L CA 0.969 55.759 54.840 -0.084 0.000 0.838 57 L CB 1.481 43.504 42.059 -0.060 0.000 1.107 57 L HN 0.883 8.898 8.230 -0.360 0.000 0.494 58 R N -5.689 114.768 120.500 -0.072 0.000 2.752 58 R HA 0.690 nan 4.340 nan 0.000 0.271 58 R C -2.728 173.496 176.300 -0.126 0.000 1.026 58 R CA -0.968 55.111 56.100 -0.036 0.000 0.901 58 R CB 3.360 33.633 30.300 -0.045 0.000 1.243 58 R HN -0.783 7.402 8.270 -0.142 0.000 0.463 59 I N -0.185 120.284 120.570 -0.170 0.000 2.569 59 I HA 0.948 nan 4.170 nan 0.000 0.296 59 I C -2.693 173.320 176.117 -0.173 0.000 1.028 59 I CA -2.410 58.715 61.300 -0.293 0.000 1.082 59 I CB 3.280 40.910 38.000 -0.617 0.000 1.264 59 I HN 0.336 8.480 8.210 -0.109 0.000 0.429 60 L N 1.847 123.004 121.223 -0.111 0.000 2.465 60 L HA 0.716 nan 4.340 nan 0.000 0.257 60 L C -2.775 174.097 176.870 0.004 0.000 0.988 60 L CA -1.525 53.279 54.840 -0.060 0.000 0.827 60 L CB 3.530 45.558 42.059 -0.052 0.000 1.397 60 L HN 0.524 8.697 8.230 -0.096 0.000 0.410 61 N N 0.770 119.469 118.700 -0.001 0.000 2.426 61 N HA 0.317 nan 4.740 nan 0.000 0.257 61 N C -0.479 175.034 175.510 0.005 0.000 1.002 61 N CA -0.943 52.129 53.050 0.037 0.000 0.942 61 N CB 1.911 40.404 38.487 0.010 0.000 1.112 61 N HN 0.199 8.561 8.380 -0.030 0.000 0.499 62 N N 7.310 126.018 118.700 0.014 0.000 2.230 62 N HA 0.164 nan 4.740 nan 0.000 0.202 62 N C 1.109 176.526 175.510 -0.155 0.000 1.119 62 N CA -1.016 52.017 53.050 -0.027 0.000 0.851 62 N CB -0.026 38.481 38.487 0.033 0.000 0.990 62 N HN 0.204 8.616 8.380 0.053 0.000 0.497 63 G N 0.251 108.974 108.800 -0.128 0.000 2.225 63 G HA2 -0.387 nan 3.960 nan 0.000 0.254 63 G HA3 -0.387 nan 3.960 nan 0.000 0.254 63 G C -0.657 174.092 174.900 -0.252 0.000 0.988 63 G CA 1.063 46.031 45.100 -0.220 0.000 0.625 63 G HN 0.535 9.123 8.290 -0.029 -0.316 0.527 64 H N -1.329 117.817 119.070 0.127 0.000 2.594 64 H HA 0.371 nan 4.556 nan 0.000 0.274 64 H C -1.496 173.925 175.328 0.156 0.000 0.982 64 H CA 0.838 57.008 56.048 0.204 0.000 1.228 64 H CB 2.752 32.586 29.762 0.120 0.000 1.447 64 H HN -0.047 8.394 8.280 -0.073 -0.204 0.485 65 A N -4.465 118.453 122.820 0.163 0.000 2.511 65 A HA 0.297 nan 4.320 nan 0.000 0.293 65 A C -3.063 174.617 177.584 0.160 0.000 1.098 65 A CA -0.384 51.698 52.037 0.075 0.000 0.643 65 A CB 2.132 21.065 19.000 -0.112 0.000 1.302 65 A HN -0.020 8.589 8.150 0.161 -0.362 0.446 66 F N -4.537 115.510 119.950 0.162 0.000 2.422 66 F HA 0.870 nan 4.527 nan 0.000 0.333 66 F C -2.043 173.766 175.800 0.015 0.000 1.095 66 F CA -2.964 55.043 58.000 0.012 0.000 1.038 66 F CB 2.010 40.945 39.000 -0.107 0.000 1.156 66 F HN 0.221 8.495 8.300 -0.044 0.000 0.483 67 N N 0.706 119.442 118.700 0.060 0.000 2.258 67 N HA 0.537 nan 4.740 nan 0.000 0.299 67 N C -1.788 173.596 175.510 -0.209 0.000 1.047 67 N CA -0.577 52.428 53.050 -0.075 0.000 0.814 67 N CB 4.309 42.772 38.487 -0.039 0.000 1.413 67 N HN 0.357 8.788 8.380 0.085 0.000 0.478 68 V N 2.868 122.494 119.914 -0.480 0.000 2.370 68 V HA 0.377 nan 4.120 nan 0.000 0.279 68 V C -1.231 174.595 176.094 -0.448 0.000 1.029 68 V CA -0.737 61.184 62.300 -0.631 0.000 0.870 68 V CB 0.138 31.272 31.823 -1.148 0.000 0.984 68 V HN 0.533 8.361 8.190 -0.604 0.000 0.451 69 E N 5.919 125.924 120.200 -0.325 0.000 2.214 69 E HA 0.743 nan 4.350 nan 0.000 0.274 69 E C -1.258 175.182 176.600 -0.266 0.000 0.977 69 E CA -1.926 54.383 56.400 -0.152 0.000 0.827 69 E CB 2.802 32.445 29.700 -0.096 0.000 1.130 69 E HN 0.558 8.731 8.360 -0.310 0.000 0.394 70 F N 0.671 120.617 119.950 -0.006 0.000 2.598 70 F HA 0.472 nan 4.527 nan 0.000 0.327 70 F C -0.530 175.298 175.800 0.046 0.000 1.057 70 F CA -1.215 56.807 58.000 0.036 0.000 0.957 70 F CB 2.966 41.990 39.000 0.039 0.000 1.278 70 F HN 0.546 9.027 8.300 0.302 0.000 0.484 71 D N 1.451 122.001 120.400 0.249 0.000 2.336 71 D HA -0.077 nan 4.640 nan 0.000 0.249 71 D C -0.013 176.409 176.300 0.205 0.000 1.213 71 D CA -0.423 53.682 54.000 0.175 0.000 0.870 71 D CB 0.519 41.398 40.800 0.131 0.000 1.076 71 D HN 0.360 8.894 8.370 0.274 0.000 0.483 72 D N 4.741 125.274 120.400 0.221 0.000 2.615 72 D HA 0.095 nan 4.640 nan 0.000 0.236 72 D C 0.156 176.621 176.300 0.276 0.000 1.233 72 D CA -1.224 52.938 54.000 0.270 0.000 0.829 72 D CB -0.901 40.164 40.800 0.441 0.000 1.024 72 D HN -0.258 8.235 8.370 0.204 0.000 0.490 73 S N -1.868 113.946 115.700 0.190 0.000 2.461 73 S HA -0.273 nan 4.470 nan 0.000 0.228 73 S C 0.456 175.140 174.600 0.139 0.000 1.005 73 S CA 1.502 59.801 58.200 0.164 0.000 0.942 73 S CB 0.513 63.781 63.200 0.113 0.000 0.776 73 S HN -0.264 8.332 8.310 0.161 -0.189 0.514 74 Q N -1.382 118.486 119.800 0.114 0.000 2.553 74 Q HA 0.123 nan 4.340 nan 0.000 0.293 74 Q C -1.945 174.083 176.000 0.047 0.000 1.038 74 Q CA -1.077 54.769 55.803 0.072 0.000 0.777 74 Q CB 3.481 32.255 28.738 0.060 0.000 1.487 74 Q HN -0.586 7.717 8.270 0.123 0.040 0.426 75 D N 2.305 122.714 120.400 0.015 0.000 2.541 75 D HA -0.046 nan 4.640 nan 0.000 0.231 75 D C -0.921 175.394 176.300 0.026 0.000 1.163 75 D CA 0.997 54.994 54.000 -0.005 0.000 1.077 75 D CB -1.188 39.596 40.800 -0.026 0.000 1.110 75 D HN 0.162 8.540 8.370 0.013 0.000 0.499 76 K N 0.057 120.486 120.400 0.049 0.000 2.276 76 K HA -0.010 nan 4.320 nan 0.000 0.198 76 K C -1.472 175.181 176.600 0.089 0.000 1.052 76 K CA 0.409 56.737 56.287 0.070 0.000 0.984 76 K CB 1.361 33.915 32.500 0.091 0.000 0.836 76 K HN 0.032 8.277 8.250 0.050 0.034 0.490 77 A N -2.978 119.896 122.820 0.090 0.000 2.499 77 A HA 0.542 nan 4.320 nan 0.000 0.280 77 A C -2.651 175.063 177.584 0.217 0.000 1.135 77 A CA -0.834 51.315 52.037 0.186 0.000 0.744 77 A CB 1.629 20.608 19.000 -0.035 0.000 1.213 77 A HN -0.394 7.793 8.150 0.063 0.000 0.434 78 V N -0.817 119.222 119.914 0.208 0.000 3.074 78 V HA 1.026 nan 4.120 nan 0.000 0.314 78 V C -2.418 173.705 176.094 0.048 0.000 1.117 78 V CA -3.157 59.224 62.300 0.135 0.000 1.014 78 V CB 3.640 35.473 31.823 0.017 0.000 1.057 78 V HN 0.237 8.535 8.190 0.180 0.000 0.438 79 L N 1.089 122.292 121.223 -0.033 0.000 2.362 79 L HA 0.826 nan 4.340 nan 0.000 0.275 79 L C -1.779 174.991 176.870 -0.166 0.000 0.998 79 L CA -1.074 53.620 54.840 -0.244 0.000 0.820 79 L CB 2.823 44.520 42.059 -0.603 0.000 1.270 79 L HN 0.573 8.720 8.230 0.034 0.103 0.415 80 K N 2.315 122.609 120.400 -0.176 0.000 2.430 80 K HA 0.545 nan 4.320 nan 0.000 0.268 80 K C -1.218 175.292 176.600 -0.149 0.000 1.043 80 K CA -1.679 54.538 56.287 -0.118 0.000 0.899 80 K CB 3.971 36.425 32.500 -0.077 0.000 1.472 80 K HN 0.680 8.695 8.250 -0.210 0.109 0.451 81 G N -2.287 106.450 108.800 -0.105 0.000 2.553 81 G HA2 -0.462 nan 3.960 nan 0.000 0.242 81 G HA3 -0.462 nan 3.960 nan 0.000 0.242 81 G C 0.061 174.889 174.900 -0.119 0.000 1.277 81 G CA -0.542 44.504 45.100 -0.090 0.000 0.910 81 G HN 0.388 8.634 8.290 -0.074 0.000 0.576 82 G N -0.259 108.498 108.800 -0.072 0.000 2.614 82 G HA2 -0.364 nan 3.960 nan 0.000 0.303 82 G HA3 -0.364 nan 3.960 nan 0.000 0.303 82 G C -1.804 173.094 174.900 -0.003 0.000 1.270 82 G CA 0.572 45.641 45.100 -0.051 0.000 0.988 82 G HN -0.271 7.897 8.290 -0.020 0.109 0.551 83 P HA 0.099 nan 4.420 nan 0.000 0.255 83 P C -1.005 176.259 177.300 -0.060 0.000 1.248 83 P CA 0.181 63.275 63.100 -0.010 0.000 0.807 83 P CB 0.191 31.902 31.700 0.018 0.000 1.150 84 L N -0.069 121.083 121.223 -0.119 0.000 2.375 84 L HA 0.058 nan 4.340 nan 0.000 0.271 84 L C -0.467 176.403 176.870 0.001 0.000 1.107 84 L CA -0.427 54.357 54.840 -0.094 0.000 0.806 84 L CB 0.372 42.293 42.059 -0.229 0.000 1.146 84 L HN -0.396 7.654 8.230 -0.150 0.090 0.447 85 D N 2.962 123.405 120.400 0.072 0.000 2.420 85 D HA 0.146 nan 4.640 nan 0.000 0.255 85 D C -0.563 175.776 176.300 0.064 0.000 1.185 85 D CA -0.457 53.570 54.000 0.045 0.000 0.904 85 D CB 0.687 41.501 40.800 0.024 0.000 1.102 85 D HN 0.298 8.747 8.370 0.132 0.000 0.534 86 G N 1.289 110.116 108.800 0.044 0.000 2.340 86 G HA2 -0.167 nan 3.960 nan 0.000 0.527 86 G HA3 -0.167 nan 3.960 nan 0.000 0.527 86 G C -1.906 173.012 174.900 0.030 0.000 1.381 86 G CA -0.465 44.619 45.100 -0.027 0.000 1.001 86 G HN -0.262 8.048 8.290 0.034 0.000 0.626 87 T N 2.589 117.087 114.554 -0.094 0.000 2.799 87 T HA 0.369 nan 4.350 nan 0.000 0.286 87 T C -0.436 174.167 174.700 -0.161 0.000 0.973 87 T CA 0.336 62.398 62.100 -0.063 0.000 1.035 87 T CB 0.751 69.551 68.868 -0.113 0.000 0.932 87 T HN 0.203 8.341 8.240 -0.170 0.000 0.469 88 Y N 5.987 126.171 120.300 -0.194 0.000 2.335 88 Y HA 0.429 nan 4.550 nan 0.000 0.338 88 Y C -1.216 174.588 175.900 -0.161 0.000 0.977 88 Y CA -1.620 56.359 58.100 -0.201 0.000 1.114 88 Y CB 2.211 40.589 38.460 -0.136 0.000 1.182 88 Y HN 0.648 9.044 8.280 0.193 0.000 0.463 89 R N 2.064 122.393 120.500 -0.285 0.000 2.404 89 R HA 0.527 nan 4.340 nan 0.000 0.291 89 R C -1.111 175.159 176.300 -0.050 0.000 1.025 89 R CA -1.190 54.770 56.100 -0.234 0.000 0.991 89 R CB 1.859 31.827 30.300 -0.552 0.000 1.053 89 R HN 0.602 8.475 8.270 -0.662 0.000 0.479 90 L N 2.907 124.109 121.223 -0.035 0.000 2.361 90 L HA 0.037 nan 4.340 nan 0.000 0.278 90 L C -1.183 175.654 176.870 -0.056 0.000 1.113 90 L CA 0.973 55.623 54.840 -0.316 0.000 0.849 90 L CB 0.278 42.010 42.059 -0.545 0.000 1.155 90 L HN 0.229 8.475 8.230 0.027 0.000 0.452 91 I N 6.373 126.978 120.570 0.059 0.000 3.445 91 I HA 0.183 nan 4.170 nan 0.000 0.288 91 I C -1.892 174.340 176.117 0.192 0.000 1.198 91 I CA -0.285 61.135 61.300 0.201 0.000 1.417 91 I CB 2.358 40.504 38.000 0.243 0.000 1.205 91 I HN 0.892 9.084 8.210 -0.029 0.000 0.448 92 Q N -4.597 115.295 119.800 0.152 0.000 2.829 92 Q HA 0.464 nan 4.340 nan 0.000 0.296 92 Q C -2.517 173.614 176.000 0.218 0.000 0.893 92 Q CA -0.839 55.095 55.803 0.219 0.000 0.772 92 Q CB 2.875 31.665 28.738 0.087 0.000 1.489 92 Q HN -0.661 7.643 8.270 0.057 0.000 0.420 93 F N -4.669 115.376 119.950 0.158 0.000 2.599 93 F HA 0.939 nan 4.527 nan 0.000 0.311 93 F C -2.371 173.398 175.800 -0.051 0.000 1.076 93 F CA -1.612 56.369 58.000 -0.032 0.000 0.937 93 F CB 3.395 42.350 39.000 -0.075 0.000 1.282 93 F HN 0.193 8.412 8.300 -0.135 0.000 0.460 94 H N -4.339 114.775 119.070 0.074 0.000 2.942 94 H HA 0.782 nan 4.556 nan 0.000 0.316 94 H C -2.712 172.429 175.328 -0.311 0.000 1.323 94 H CA -1.609 54.353 56.048 -0.142 0.000 1.144 94 H CB 3.493 33.178 29.762 -0.128 0.000 1.866 94 H HN 0.319 8.303 8.280 -0.493 0.000 0.545 95 F N -3.379 116.484 119.950 -0.144 0.000 2.631 95 F HA 0.576 nan 4.527 nan 0.000 0.328 95 F C -0.880 174.887 175.800 -0.055 0.000 1.067 95 F CA -1.460 56.544 58.000 0.007 0.000 0.969 95 F CB 3.975 43.028 39.000 0.088 0.000 1.332 95 F HN -0.111 8.215 8.300 0.044 0.000 0.490 96 H N -1.943 117.410 119.070 0.472 0.000 2.759 96 H HA 0.621 nan 4.556 nan 0.000 0.354 96 H C -1.979 173.622 175.328 0.456 0.000 1.074 96 H CA -0.623 55.559 56.048 0.223 0.000 1.226 96 H CB 2.830 32.721 29.762 0.214 0.000 1.648 96 H HN -0.015 8.662 8.280 0.661 0.000 0.529 97 W N 0.485 122.031 121.300 0.410 0.000 3.047 97 W HA 0.635 nan 4.660 nan 0.000 0.341 97 W C -2.553 174.200 176.519 0.390 0.000 1.225 97 W CA -1.646 55.921 57.345 0.370 0.000 1.150 97 W CB 1.819 31.528 29.460 0.414 0.000 1.470 97 W HN 0.832 9.140 8.180 -0.370 -0.349 0.578 98 G N -3.248 105.859 108.800 0.511 0.000 2.601 98 G HA2 0.485 nan 3.960 nan 0.000 0.317 98 G HA3 0.485 nan 3.960 nan 0.000 0.317 98 G C -0.674 174.476 174.900 0.417 0.000 1.246 98 G CA -1.998 43.370 45.100 0.446 0.000 1.012 98 G HN -0.380 8.219 8.290 0.516 0.000 0.494 99 S N -1.576 114.322 115.700 0.329 0.000 2.528 99 S HA -0.021 nan 4.470 nan 0.000 0.219 99 S C 0.060 174.779 174.600 0.198 0.000 0.985 99 S CA 1.489 59.841 58.200 0.253 0.000 0.914 99 S CB 0.565 63.888 63.200 0.205 0.000 0.776 99 S HN -0.104 8.620 8.310 0.347 -0.205 0.526 100 L N -1.460 119.878 121.223 0.192 0.000 2.376 100 L HA 0.286 nan 4.340 nan 0.000 0.258 100 L C -0.502 176.438 176.870 0.116 0.000 1.013 100 L CA -1.358 53.560 54.840 0.130 0.000 0.822 100 L CB 3.475 45.598 42.059 0.108 0.000 1.388 100 L HN -0.766 7.548 8.230 0.228 0.054 0.413 101 D N 1.586 122.032 120.400 0.077 0.000 2.218 101 D HA -0.177 nan 4.640 nan 0.000 0.204 101 D C 0.977 177.295 176.300 0.029 0.000 0.976 101 D CA 2.592 56.628 54.000 0.059 0.000 0.853 101 D CB 0.043 40.864 40.800 0.035 0.000 0.939 101 D HN 0.336 8.745 8.370 0.065 0.000 0.481 102 G N -3.625 105.181 108.800 0.009 0.000 3.327 102 G HA2 -0.056 nan 3.960 nan 0.000 0.240 102 G HA3 -0.056 nan 3.960 nan 0.000 0.240 102 G C -1.648 173.206 174.900 -0.077 0.000 1.222 102 G CA -0.176 44.897 45.100 -0.044 0.000 0.871 102 G HN -0.211 8.058 8.290 0.028 0.037 0.525 103 Q N -3.976 115.788 119.800 -0.061 0.000 2.633 103 Q HA 0.103 nan 4.340 nan 0.000 0.289 103 Q C -1.866 174.023 176.000 -0.185 0.000 0.940 103 Q CA -0.901 54.780 55.803 -0.203 0.000 0.785 103 Q CB 2.406 31.091 28.738 -0.089 0.000 1.467 103 Q HN -0.768 7.418 8.270 0.003 0.086 0.401 104 G N -2.030 106.421 108.800 -0.581 0.000 3.345 104 G HA2 -0.204 nan 3.960 nan 0.000 0.199 104 G HA3 -0.204 nan 3.960 nan 0.000 0.199 104 G C -0.982 173.808 174.900 -0.184 0.000 1.057 104 G CA -0.034 44.906 45.100 -0.267 0.000 0.865 104 G HN 0.319 7.940 8.290 -1.115 0.000 0.449 105 S N 1.993 117.637 115.700 -0.094 0.000 2.592 105 S HA -0.012 nan 4.470 nan 0.000 0.271 105 S C 0.175 174.766 174.600 -0.015 0.000 1.326 105 S CA -0.156 58.134 58.200 0.150 0.000 1.024 105 S CB 1.031 64.488 63.200 0.428 0.000 0.921 105 S HN -0.449 7.791 8.310 -0.116 0.000 0.527 106 E N 0.688 120.967 120.200 0.132 0.000 2.099 106 E HA -0.062 nan 4.350 nan 0.000 0.191 106 E C 0.444 177.017 176.600 -0.045 0.000 0.962 106 E CA 1.589 58.012 56.400 0.038 0.000 0.826 106 E CB 0.792 30.472 29.700 -0.033 0.000 0.788 106 E HN 0.019 8.727 8.360 0.238 -0.206 0.461 107 H N -0.289 118.874 119.070 0.155 0.000 2.562 107 H HA 0.081 nan 4.556 nan 0.000 0.352 107 H C -0.688 174.772 175.328 0.220 0.000 1.125 107 H CA 1.510 57.650 56.048 0.154 0.000 1.379 107 H CB 1.158 31.045 29.762 0.207 0.000 1.464 107 H HN -0.338 8.495 8.280 0.353 -0.341 0.563 108 T N -3.309 111.332 114.554 0.144 0.000 2.924 108 T HA 0.618 nan 4.350 nan 0.000 0.291 108 T C -1.605 173.040 174.700 -0.091 0.000 1.045 108 T CA -2.265 59.815 62.100 -0.033 0.000 1.015 108 T CB 2.545 71.356 68.868 -0.095 0.000 1.103 108 T HN -0.233 8.065 8.240 0.095 0.000 0.496 109 V N 0.526 120.334 119.914 -0.175 0.000 2.376 109 V HA 0.434 nan 4.120 nan 0.000 0.287 109 V C -0.236 175.766 176.094 -0.154 0.000 1.015 109 V CA -0.880 61.300 62.300 -0.199 0.000 0.834 109 V CB 0.711 32.451 31.823 -0.138 0.000 1.001 109 V HN 0.167 8.233 8.190 -0.206 0.000 0.428 110 D N 10.038 130.347 120.400 -0.150 0.000 2.772 110 D HA -0.358 nan 4.640 nan 0.000 0.233 110 D C -0.661 175.583 176.300 -0.093 0.000 1.143 110 D CA 1.524 55.464 54.000 -0.100 0.000 0.700 110 D CB -1.631 39.128 40.800 -0.068 0.000 1.076 110 D HN 0.993 9.170 8.370 -0.188 0.081 0.430 111 K N -10.448 109.888 120.400 -0.108 0.000 3.547 111 K HA -0.589 nan 4.320 nan 0.000 0.309 111 K C -1.024 175.496 176.600 -0.133 0.000 1.324 111 K CA 1.189 57.415 56.287 -0.101 0.000 0.988 111 K CB -2.079 30.377 32.500 -0.073 0.000 1.261 111 K HN 0.407 8.887 8.250 -0.121 -0.302 0.444 112 K N 1.186 121.484 120.400 -0.171 0.000 2.276 112 K HA -0.052 nan 4.320 nan 0.000 0.283 112 K C -0.961 175.447 176.600 -0.320 0.000 1.044 112 K CA -0.113 56.023 56.287 -0.253 0.000 0.944 112 K CB 1.110 33.429 32.500 -0.302 0.000 1.012 112 K HN -0.248 7.685 8.250 -0.158 0.222 0.472 113 K N 4.222 124.420 120.400 -0.335 0.000 2.138 113 K HA 0.421 nan 4.320 nan 0.000 0.263 113 K C -0.870 175.487 176.600 -0.406 0.000 0.965 113 K CA -1.041 55.059 56.287 -0.312 0.000 0.868 113 K CB 2.036 34.360 32.500 -0.293 0.000 1.083 113 K HN 0.125 8.192 8.250 -0.305 0.000 0.443 114 Y N 0.959 121.149 120.300 -0.183 0.000 2.519 114 Y HA 0.253 nan 4.550 nan 0.000 0.324 114 Y C 0.263 176.163 175.900 -0.001 0.000 1.214 114 Y CA -0.764 57.290 58.100 -0.075 0.000 1.260 114 Y CB 2.423 40.876 38.460 -0.013 0.000 1.311 114 Y HN 0.558 8.847 8.280 0.015 0.000 0.505 115 A N -0.123 122.840 122.820 0.239 0.000 1.969 115 A HA -0.170 nan 4.320 nan 0.000 0.218 115 A C -1.535 176.224 177.584 0.291 0.000 1.169 115 A CA 2.527 54.682 52.037 0.197 0.000 0.635 115 A CB 0.350 19.450 19.000 0.166 0.000 0.810 115 A HN 0.282 8.621 8.150 0.315 0.000 0.445 116 A N -6.642 116.402 122.820 0.374 0.000 2.581 116 A HA 0.577 nan 4.320 nan 0.000 0.290 116 A C -2.876 174.999 177.584 0.484 0.000 1.119 116 A CA -0.299 52.032 52.037 0.489 0.000 0.670 116 A CB 3.016 22.378 19.000 0.603 0.000 1.280 116 A HN -0.828 7.534 8.150 0.393 0.023 0.425 117 E N -2.009 118.482 120.200 0.485 0.000 2.311 117 E HA 0.636 nan 4.350 nan 0.000 0.281 117 E C -2.420 174.268 176.600 0.147 0.000 0.905 117 E CA -0.942 55.651 56.400 0.321 0.000 0.778 117 E CB 4.491 34.367 29.700 0.294 0.000 1.240 117 E HN 0.054 8.759 8.360 0.575 0.000 0.410 118 L N 6.565 127.807 121.223 0.031 0.000 2.292 118 L HA 0.529 nan 4.340 nan 0.000 0.284 118 L C -2.166 174.645 176.870 -0.098 0.000 1.065 118 L CA -0.851 53.798 54.840 -0.318 0.000 0.806 118 L CB 1.847 43.693 42.059 -0.355 0.000 1.175 118 L HN 0.844 9.133 8.230 0.099 0.000 0.431 119 H N 7.077 125.979 119.070 -0.281 0.000 2.587 119 H HA 0.400 nan 4.556 nan 0.000 0.325 119 H C -1.116 174.071 175.328 -0.234 0.000 1.012 119 H CA -2.285 53.649 56.048 -0.191 0.000 1.213 119 H CB 2.201 31.852 29.762 -0.183 0.000 1.431 119 H HN 0.798 8.772 8.280 -0.510 0.000 0.492 120 L N 5.085 126.334 121.223 0.044 0.000 2.255 120 L HA 0.326 nan 4.340 nan 0.000 0.289 120 L C -1.328 175.545 176.870 0.005 0.000 1.046 120 L CA -0.325 54.529 54.840 0.024 0.000 0.816 120 L CB 0.367 42.483 42.059 0.093 0.000 1.197 120 L HN 0.377 8.660 8.230 0.089 0.000 0.427 121 V N 5.133 125.018 119.914 -0.048 0.000 2.432 121 V HA 0.369 nan 4.120 nan 0.000 0.275 121 V C -1.023 175.028 176.094 -0.071 0.000 1.043 121 V CA -0.662 61.666 62.300 0.047 0.000 0.925 121 V CB -0.001 31.938 31.823 0.193 0.000 0.985 121 V HN 0.856 9.039 8.190 -0.012 0.000 0.466 122 H N 5.525 124.697 119.070 0.171 0.000 2.747 122 H HA 0.816 nan 4.556 nan 0.000 0.371 122 H C -1.388 174.188 175.328 0.412 0.000 1.161 122 H CA -1.671 54.515 56.048 0.229 0.000 1.167 122 H CB 3.499 33.343 29.762 0.136 0.000 1.732 122 H HN 0.375 8.885 8.280 0.385 0.000 0.544 123 W N -1.462 120.076 121.300 0.397 0.000 2.844 123 W HA 0.399 nan 4.660 nan 0.000 0.340 123 W C -2.200 174.316 176.519 -0.006 0.000 1.093 123 W CA -2.877 54.624 57.345 0.259 0.000 1.212 123 W CB 2.506 32.127 29.460 0.269 0.000 1.422 123 W HN 0.580 8.808 8.180 0.080 0.000 0.515 124 N N 3.920 122.531 118.700 -0.148 0.000 2.416 124 N HA 0.131 nan 4.740 nan 0.000 0.271 124 N C 0.783 176.097 175.510 -0.328 0.000 1.245 124 N CA -0.054 52.566 53.050 -0.717 0.000 0.940 124 N CB 0.631 38.799 38.487 -0.532 0.000 1.175 124 N HN 0.536 8.922 8.380 0.181 0.102 0.483 128 Y N 1.562 121.908 120.300 0.077 0.000 2.457 128 Y HA 0.018 nan 4.550 nan 0.000 0.263 128 Y C 0.631 176.612 175.900 0.134 0.000 1.164 128 Y CA -0.950 57.207 58.100 0.094 0.000 1.274 128 Y CB 0.324 38.828 38.460 0.073 0.000 1.097 128 Y HN -0.159 7.939 8.280 -0.015 0.173 0.523 129 G N 0.665 109.662 108.800 0.328 0.000 3.329 129 G HA2 -0.512 nan 3.960 nan 0.000 0.220 129 G HA3 -0.512 nan 3.960 nan 0.000 0.220 129 G C -1.626 173.422 174.900 0.247 0.000 1.358 129 G CA 0.575 45.830 45.100 0.257 0.000 0.856 129 G HN -0.029 8.383 8.290 0.295 0.055 0.551 130 D N -2.482 117.909 120.400 -0.015 0.000 2.596 130 D HA 0.269 nan 4.640 nan 0.000 0.262 130 D C 0.225 176.036 176.300 -0.814 0.000 1.210 130 D CA -1.675 52.012 54.000 -0.521 0.000 0.873 130 D CB 2.304 42.966 40.800 -0.231 0.000 1.408 130 D HN -0.740 7.597 8.370 0.053 0.065 0.441 131 F N 1.310 120.459 119.950 -1.334 0.000 2.154 131 F HA -0.313 nan 4.527 nan 0.000 0.301 131 F C 1.183 176.748 175.800 -0.392 0.000 1.087 131 F CA 3.491 60.926 58.000 -0.942 0.000 1.274 131 F CB 0.612 39.135 39.000 -0.795 0.000 1.009 131 F HN 0.535 8.154 8.300 -1.134 0.000 0.485 132 G N -2.107 106.573 108.800 -0.200 0.000 2.442 132 G HA2 -0.357 nan 3.960 nan 0.000 0.219 132 G HA3 -0.357 nan 3.960 nan 0.000 0.219 132 G C 0.624 175.388 174.900 -0.226 0.000 1.141 132 G CA 2.062 47.064 45.100 -0.163 0.000 0.763 132 G HN -0.035 8.277 8.290 -0.143 -0.107 0.554 133 K N 1.037 121.318 120.400 -0.199 0.000 2.116 133 K HA -0.100 nan 4.320 nan 0.000 0.203 133 K C 2.135 178.561 176.600 -0.290 0.000 1.052 133 K CA 1.085 57.268 56.287 -0.175 0.000 0.952 133 K CB -0.028 32.440 32.500 -0.054 0.000 0.729 133 K HN -0.689 7.624 8.250 -0.190 -0.177 0.446 134 A N 0.172 122.845 122.820 -0.245 0.000 1.948 134 A HA -0.165 nan 4.320 nan 0.000 0.220 134 A C 2.358 179.723 177.584 -0.365 0.000 1.177 134 A CA 3.022 54.923 52.037 -0.226 0.000 0.636 134 A CB -0.540 18.487 19.000 0.045 0.000 0.815 134 A HN -0.156 7.870 8.150 -0.207 0.000 0.449 135 V N -6.947 112.680 119.914 -0.478 0.000 3.444 135 V HA -0.195 nan 4.120 nan 0.000 0.271 135 V C 0.811 176.748 176.094 -0.263 0.000 1.188 135 V CA 1.840 63.902 62.300 -0.397 0.000 1.168 135 V CB -1.994 29.538 31.823 -0.484 0.000 0.810 135 V HN -0.275 7.554 8.190 -0.585 0.010 0.500 136 Q N -1.719 117.912 119.800 -0.283 0.000 2.247 136 Q HA 0.069 nan 4.340 nan 0.000 0.211 136 Q C -0.148 175.700 176.000 -0.252 0.000 0.861 136 Q CA -0.180 55.489 55.803 -0.223 0.000 0.949 136 Q CB 0.902 29.518 28.738 -0.204 0.000 1.115 136 Q HN 0.066 7.923 8.270 -0.347 0.204 0.507 137 Q N -0.637 118.965 119.800 -0.331 0.000 2.342 137 Q HA 0.462 nan 4.340 nan 0.000 0.267 137 Q C -1.439 174.482 176.000 -0.132 0.000 1.038 137 Q CA -3.414 52.201 55.803 -0.312 0.000 0.832 137 Q CB 0.636 28.947 28.738 -0.711 0.000 1.323 137 Q HN -0.416 7.482 8.270 -0.344 0.165 0.448 138 P HA -0.155 nan 4.420 nan 0.000 0.221 138 P C -1.296 176.030 177.300 0.044 0.000 1.145 138 P CA 2.099 65.202 63.100 0.004 0.000 0.795 138 P CB 0.238 31.951 31.700 0.021 0.000 0.775 139 D N -5.887 114.570 120.400 0.094 0.000 2.804 139 D HA 0.106 nan 4.640 nan 0.000 0.308 139 D C 0.928 177.400 176.300 0.287 0.000 1.371 139 D CA -1.596 52.513 54.000 0.181 0.000 0.823 139 D CB -1.085 39.837 40.800 0.203 0.000 1.126 139 D HN -0.313 8.058 8.370 0.083 0.048 0.467 140 G N -0.346 108.550 108.800 0.160 0.000 2.464 140 G HA2 -0.024 nan 3.960 nan 0.000 0.217 140 G HA3 -0.024 nan 3.960 nan 0.000 0.217 140 G C -1.479 173.576 174.900 0.259 0.000 1.138 140 G CA 1.109 46.309 45.100 0.166 0.000 0.793 140 G HN -0.016 8.185 8.290 0.055 0.122 0.539 141 L N -1.991 119.378 121.223 0.243 0.000 2.350 141 L HA 0.784 nan 4.340 nan 0.000 0.260 141 L C -2.728 174.210 176.870 0.114 0.000 1.015 141 L CA -1.442 53.559 54.840 0.269 0.000 0.821 141 L CB 4.120 46.236 42.059 0.094 0.000 1.370 141 L HN -0.129 8.193 8.230 0.155 0.000 0.416 142 A N 0.615 123.438 122.820 0.005 0.000 2.385 142 A HA 0.696 nan 4.320 nan 0.000 0.290 142 A C -2.303 175.120 177.584 -0.269 0.000 1.094 142 A CA -0.948 50.858 52.037 -0.386 0.000 0.729 142 A CB 2.262 20.732 19.000 -0.885 0.000 1.194 142 A HN 0.584 8.765 8.150 0.223 0.103 0.442 143 V N 4.087 123.680 119.914 -0.535 0.000 2.417 143 V HA 0.601 nan 4.120 nan 0.000 0.291 143 V C -1.440 174.431 176.094 -0.371 0.000 1.024 143 V CA -1.293 60.701 62.300 -0.510 0.000 0.861 143 V CB 2.208 33.351 31.823 -1.135 0.000 0.985 143 V HN 0.103 7.852 8.190 -0.735 0.000 0.436 144 L N 7.080 128.250 121.223 -0.090 0.000 2.261 144 L HA 0.579 nan 4.340 nan 0.000 0.289 144 L C -0.853 176.064 176.870 0.079 0.000 1.059 144 L CA -0.985 53.840 54.840 -0.026 0.000 0.816 144 L CB 1.526 43.609 42.059 0.042 0.000 1.191 144 L HN 0.597 8.864 8.230 0.062 0.000 0.431 145 G N 5.489 114.369 108.800 0.134 0.000 2.343 145 G HA2 0.685 nan 3.960 nan 0.000 0.319 145 G HA3 0.685 nan 3.960 nan 0.000 0.319 145 G C -2.543 172.318 174.900 -0.064 0.000 1.126 145 G CA -1.297 43.917 45.100 0.190 0.000 0.889 145 G HN 0.903 9.150 8.290 0.106 0.107 0.457 146 I N 3.713 124.238 120.570 -0.075 0.000 2.466 146 I HA 0.354 nan 4.170 nan 0.000 0.289 146 I C -1.282 174.757 176.117 -0.130 0.000 1.026 146 I CA -1.226 59.995 61.300 -0.132 0.000 1.078 146 I CB 4.110 42.096 38.000 -0.023 0.000 1.249 146 I HN 0.717 8.957 8.210 0.049 0.000 0.429 147 F N 5.019 124.958 119.950 -0.018 0.000 2.389 147 F HA 0.426 nan 4.527 nan 0.000 0.337 147 F C -0.931 174.819 175.800 -0.084 0.000 1.112 147 F CA -0.488 57.427 58.000 -0.143 0.000 1.192 147 F CB 0.832 39.420 39.000 -0.686 0.000 1.185 147 F HN 0.324 8.535 8.300 -0.148 0.000 0.552 148 L N 1.429 122.815 121.223 0.271 0.000 2.341 148 L HA 0.605 nan 4.340 nan 0.000 0.278 148 L C -2.175 174.869 176.870 0.290 0.000 1.005 148 L CA -0.763 54.226 54.840 0.248 0.000 0.818 148 L CB 2.579 44.819 42.059 0.302 0.000 1.259 148 L HN 0.372 8.832 8.230 0.382 0.000 0.418 149 K N 1.857 122.401 120.400 0.240 0.000 2.318 149 K HA 0.424 nan 4.320 nan 0.000 0.249 149 K C -1.448 175.238 176.600 0.142 0.000 0.942 149 K CA -2.057 54.393 56.287 0.270 0.000 0.808 149 K CB 2.536 35.226 32.500 0.317 0.000 1.189 149 K HN 0.453 8.809 8.250 0.176 0.000 0.428 150 V N 1.149 121.124 119.914 0.102 0.000 2.555 150 V HA 0.338 nan 4.120 nan 0.000 0.286 150 V C 0.241 176.360 176.094 0.042 0.000 1.044 150 V CA 1.502 63.830 62.300 0.047 0.000 1.026 150 V CB -1.074 30.765 31.823 0.027 0.000 0.981 150 V HN 0.548 8.805 8.190 0.111 0.000 0.480 151 G N 7.138 115.953 108.800 0.025 0.000 2.586 151 G HA2 0.151 nan 3.960 nan 0.000 0.105 151 G HA3 0.151 nan 3.960 nan 0.000 0.105 151 G C -2.352 172.556 174.900 0.013 0.000 1.129 151 G CA 0.677 45.792 45.100 0.024 0.000 1.127 151 G HN 0.575 8.774 8.290 0.012 0.099 0.532 152 S N 0.588 116.298 115.700 0.018 0.000 2.585 152 S HA 0.017 nan 4.470 nan 0.000 0.273 152 S C 0.310 174.916 174.600 0.011 0.000 1.339 152 S CA -0.666 57.541 58.200 0.012 0.000 1.028 152 S CB 1.082 64.291 63.200 0.016 0.000 0.906 152 S HN -0.092 8.233 8.310 0.024 0.000 0.528 153 A N 1.040 123.863 122.820 0.005 0.000 2.498 153 A HA -0.046 nan 4.320 nan 0.000 0.239 153 A C -0.855 176.743 177.584 0.023 0.000 1.068 153 A CA 0.511 52.550 52.037 0.004 0.000 0.766 153 A CB 0.463 19.463 19.000 0.002 0.000 1.003 153 A HN 0.196 8.348 8.150 0.004 0.000 0.497 154 K N 4.838 125.259 120.400 0.034 0.000 2.292 154 K HA 0.395 nan 4.320 nan 0.000 0.270 154 K C -1.297 175.350 176.600 0.077 0.000 1.062 154 K CA -3.515 52.810 56.287 0.063 0.000 0.916 154 K CB 0.132 32.685 32.500 0.089 0.000 1.166 154 K HN -0.170 8.447 8.250 0.021 -0.354 0.458 155 P HA -0.220 nan 4.420 nan 0.000 0.216 155 P C 1.114 178.480 177.300 0.110 0.000 1.154 155 P CA 2.520 65.662 63.100 0.071 0.000 0.865 155 P CB 0.202 31.930 31.700 0.047 0.000 0.789 156 G N -3.827 105.046 108.800 0.123 0.000 2.559 156 G HA2 -0.142 nan 3.960 nan 0.000 0.216 156 G HA3 -0.142 nan 3.960 nan 0.000 0.216 156 G C 0.399 175.520 174.900 0.368 0.000 1.126 156 G CA 0.932 46.136 45.100 0.173 0.000 0.778 156 G HN 0.316 8.666 8.290 0.101 0.000 0.543 157 L N -0.868 120.538 121.223 0.305 0.000 2.446 157 L HA 0.204 nan 4.340 nan 0.000 0.219 157 L C 0.875 177.909 176.870 0.274 0.000 1.116 157 L CA 0.743 55.793 54.840 0.349 0.000 0.844 157 L CB 0.348 42.557 42.059 0.251 0.000 0.970 157 L HN -0.459 7.731 8.230 0.213 0.167 0.457 158 Q N -0.379 119.543 119.800 0.204 0.000 2.181 158 Q HA -0.367 nan 4.340 nan 0.000 0.205 158 Q C 1.762 177.873 176.000 0.185 0.000 0.980 158 Q CA 3.297 59.186 55.803 0.143 0.000 0.862 158 Q CB -0.777 28.019 28.738 0.097 0.000 0.905 158 Q HN -0.567 7.675 8.270 0.189 0.142 0.429 159 K N -1.816 118.760 120.400 0.294 0.000 2.097 159 K HA -0.251 nan 4.320 nan 0.000 0.206 159 K C 2.083 178.934 176.600 0.418 0.000 1.049 159 K CA 3.075 59.567 56.287 0.343 0.000 0.933 159 K CB -0.401 32.361 32.500 0.437 0.000 0.717 159 K HN -0.054 8.385 8.250 0.344 0.018 0.442 160 V N -0.083 120.054 119.914 0.372 0.000 2.379 160 V HA -0.277 nan 4.120 nan 0.000 0.245 160 V C 2.120 178.160 176.094 -0.090 0.000 1.044 160 V CA 3.483 65.829 62.300 0.076 0.000 1.036 160 V CB -0.280 31.603 31.823 0.099 0.000 0.664 160 V HN -0.603 7.815 8.190 0.406 0.015 0.453 161 V N -0.626 119.297 119.914 0.015 0.000 2.287 161 V HA -0.518 nan 4.120 nan 0.000 0.248 161 V C 2.503 178.553 176.094 -0.072 0.000 1.053 161 V CA 4.091 66.364 62.300 -0.045 0.000 1.027 161 V CB -1.066 30.749 31.823 -0.012 0.000 0.646 161 V HN -0.318 7.871 8.190 0.110 0.067 0.447 162 D N -0.495 119.902 120.400 -0.005 0.000 2.123 162 D HA -0.229 nan 4.640 nan 0.000 0.196 162 D C 2.631 178.911 176.300 -0.032 0.000 0.992 162 D CA 3.357 57.355 54.000 -0.003 0.000 0.833 162 D CB -0.303 40.524 40.800 0.045 0.000 0.954 162 D HN 0.039 8.438 8.370 0.048 0.000 0.455 163 V N -0.643 119.252 119.914 -0.032 0.000 3.305 163 V HA -0.144 nan 4.120 nan 0.000 0.269 163 V C 1.428 177.404 176.094 -0.196 0.000 1.157 163 V CA 1.083 63.339 62.300 -0.075 0.000 1.157 163 V CB -0.651 31.160 31.823 -0.020 0.000 0.772 163 V HN -0.715 7.482 8.190 0.012 0.000 0.498 164 L N -0.770 120.293 121.223 -0.266 0.000 2.265 164 L HA -0.407 nan 4.340 nan 0.000 0.215 164 L C 2.125 178.867 176.870 -0.213 0.000 1.117 164 L CA 2.593 57.230 54.840 -0.339 0.000 0.782 164 L CB -0.957 40.849 42.059 -0.422 0.000 0.914 164 L HN -0.550 7.369 8.230 -0.237 0.168 0.441 165 D N -0.059 120.255 120.400 -0.143 0.000 2.144 165 D HA -0.207 nan 4.640 nan 0.000 0.199 165 D C 2.326 178.573 176.300 -0.088 0.000 0.984 165 D CA 3.151 57.092 54.000 -0.098 0.000 0.834 165 D CB -0.535 40.224 40.800 -0.068 0.000 0.955 165 D HN -0.437 7.818 8.370 -0.132 0.036 0.465 166 S N -2.273 113.372 115.700 -0.092 0.000 2.515 166 S HA -0.134 nan 4.470 nan 0.000 0.231 166 S C 0.252 174.800 174.600 -0.087 0.000 0.987 166 S CA 1.968 60.123 58.200 -0.075 0.000 0.936 166 S CB 0.596 63.760 63.200 -0.060 0.000 0.766 166 S HN -0.423 7.817 8.310 -0.100 0.010 0.528 167 I N -6.927 113.571 120.570 -0.120 0.000 3.176 167 I HA 0.389 nan 4.170 nan 0.000 0.339 167 I C -0.634 175.422 176.117 -0.103 0.000 1.505 167 I CA -1.858 59.374 61.300 -0.113 0.000 0.969 167 I CB 0.130 38.043 38.000 -0.146 0.000 1.636 167 I HN -0.713 7.237 8.210 -0.147 0.172 0.523 168 K N 1.261 121.610 120.400 -0.086 0.000 2.147 168 K HA -0.312 nan 4.320 nan 0.000 0.205 168 K C -1.038 175.536 176.600 -0.044 0.000 1.049 168 K CA 2.800 59.046 56.287 -0.069 0.000 0.936 168 K CB 0.618 33.085 32.500 -0.056 0.000 0.722 168 K HN -0.403 7.798 8.250 -0.080 0.000 0.446 169 T N -9.188 105.345 114.554 -0.036 0.000 2.932 169 T HA 0.346 nan 4.350 nan 0.000 0.289 169 T C -1.208 173.479 174.700 -0.023 0.000 1.039 169 T CA -3.464 58.623 62.100 -0.021 0.000 1.024 169 T CB 3.161 72.019 68.868 -0.017 0.000 1.090 169 T HN -0.939 7.277 8.240 -0.041 0.000 0.496 170 K N 2.279 122.668 120.400 -0.018 0.000 2.491 170 K HA -0.526 nan 4.320 nan 0.000 0.279 170 K C 1.151 177.729 176.600 -0.038 0.000 1.026 170 K CA 1.286 57.552 56.287 -0.034 0.000 1.070 170 K CB -0.139 32.329 32.500 -0.053 0.000 0.887 170 K HN 0.094 8.233 8.250 -0.007 0.106 0.481 171 G N 6.766 115.543 108.800 -0.039 0.000 2.232 171 G HA2 -0.446 nan 3.960 nan 0.000 0.226 171 G HA3 -0.446 nan 3.960 nan 0.000 0.226 171 G C -0.570 174.309 174.900 -0.034 0.000 0.996 171 G CA -0.068 45.010 45.100 -0.036 0.000 0.626 171 G HN 0.761 9.028 8.290 -0.038 0.000 0.509 172 K N 2.635 123.014 120.400 -0.036 0.000 2.237 172 K HA 0.122 nan 4.320 nan 0.000 0.270 172 K C -1.500 175.071 176.600 -0.049 0.000 1.015 172 K CA 0.469 56.731 56.287 -0.041 0.000 0.949 172 K CB 0.948 33.421 32.500 -0.046 0.000 0.976 172 K HN -0.236 7.920 8.250 -0.035 0.073 0.472 173 S N -0.720 114.950 115.700 -0.051 0.000 2.638 173 S HA 0.805 nan 4.470 nan 0.000 0.274 173 S C -1.777 172.790 174.600 -0.054 0.000 1.157 173 S CA -1.338 56.826 58.200 -0.059 0.000 0.826 173 S CB 3.405 66.576 63.200 -0.049 0.000 1.139 173 S HN -0.041 8.243 8.310 -0.044 0.000 0.474 174 A N -1.139 121.647 122.820 -0.056 0.000 2.574 174 A HA 0.184 nan 4.320 nan 0.000 0.297 174 A C -2.612 174.977 177.584 0.008 0.000 1.062 174 A CA -0.274 51.748 52.037 -0.026 0.000 0.686 174 A CB 2.695 21.676 19.000 -0.031 0.000 1.285 174 A HN 0.394 8.501 8.150 -0.072 0.000 0.403 175 D N 0.911 121.329 120.400 0.030 0.000 2.455 175 D HA 0.088 nan 4.640 nan 0.000 0.241 175 D C -1.462 174.926 176.300 0.146 0.000 1.138 175 D CA 1.250 55.281 54.000 0.052 0.000 0.877 175 D CB 0.173 40.989 40.800 0.027 0.000 1.187 175 D HN 0.049 8.431 8.370 0.019 0.000 0.451 176 F N 4.060 123.959 119.950 -0.085 0.000 2.794 176 F HA 0.192 nan 4.527 nan 0.000 0.353 176 F C -1.647 174.110 175.800 -0.071 0.000 1.371 176 F CA -0.548 57.401 58.000 -0.086 0.000 1.173 176 F CB 2.310 41.216 39.000 -0.156 0.000 1.693 176 F HN 0.167 8.423 8.300 0.118 0.114 0.606 177 T N 0.035 114.528 114.554 -0.101 0.000 2.912 177 T HA 0.302 nan 4.350 nan 0.000 0.280 177 T C -0.205 174.419 174.700 -0.126 0.000 0.989 177 T CA -1.037 61.008 62.100 -0.091 0.000 0.995 177 T CB 1.939 70.783 68.868 -0.041 0.000 1.077 177 T HN -0.240 7.952 8.240 -0.079 0.000 0.531 178 N N -1.807 116.863 118.700 -0.049 0.000 2.725 178 N HA -0.479 nan 4.740 nan 0.000 0.249 178 N C -0.804 174.685 175.510 -0.036 0.000 1.103 178 N CA 1.577 54.608 53.050 -0.032 0.000 0.707 178 N CB -1.146 37.314 38.487 -0.045 0.000 1.043 178 N HN 0.517 8.886 8.380 -0.020 0.000 0.553 179 F N 1.700 121.560 119.950 -0.150 0.000 2.408 179 F HA 0.062 nan 4.527 nan 0.000 0.344 179 F C -1.967 173.912 175.800 0.132 0.000 1.112 179 F CA -0.538 57.406 58.000 -0.094 0.000 1.096 179 F CB 1.275 40.169 39.000 -0.176 0.000 1.129 179 F HN -0.230 8.105 8.300 0.089 0.019 0.486 180 D N 7.714 127.697 120.400 -0.694 0.000 2.396 180 D HA 0.324 nan 4.640 nan 0.000 0.225 180 D C -0.169 175.816 176.300 -0.526 0.000 1.121 180 D CA -4.314 49.452 54.000 -0.391 0.000 0.853 180 D CB 1.228 41.867 40.800 -0.267 0.000 1.043 180 D HN 0.168 7.967 8.370 -0.951 0.000 0.500 181 P HA -0.030 nan 4.420 nan 0.000 0.230 181 P C 1.168 178.507 177.300 0.065 0.000 1.158 181 P CA 0.929 64.083 63.100 0.089 0.000 0.769 181 P CB 0.335 32.011 31.700 -0.040 0.000 0.807 182 R N -0.763 119.782 120.500 0.074 0.000 2.241 182 R HA -0.173 nan 4.340 nan 0.000 0.224 182 R C 2.479 178.796 176.300 0.029 0.000 1.101 182 R CA 2.706 58.863 56.100 0.094 0.000 0.995 182 R CB -0.645 29.694 30.300 0.066 0.000 0.870 182 R HN -0.269 8.224 8.270 0.036 -0.201 0.463 183 G N -1.974 106.811 108.800 -0.025 0.000 2.776 183 G HA2 -0.093 nan 3.960 nan 0.000 0.209 183 G HA3 -0.093 nan 3.960 nan 0.000 0.209 183 G C -0.317 174.626 174.900 0.073 0.000 1.145 183 G CA 0.943 46.043 45.100 -0.000 0.000 0.791 183 G HN -0.441 7.742 8.290 -0.100 0.047 0.530 184 L N -2.494 118.780 121.223 0.084 0.000 2.693 184 L HA 0.184 nan 4.340 nan 0.000 0.235 184 L C -0.335 176.572 176.870 0.061 0.000 1.127 184 L CA -0.947 53.953 54.840 0.099 0.000 0.914 184 L CB 0.327 42.426 42.059 0.067 0.000 1.193 184 L HN -0.398 7.693 8.230 0.067 0.180 0.502 185 L N 0.181 121.434 121.223 0.049 0.000 2.371 185 L HA 0.359 nan 4.340 nan 0.000 0.272 185 L C -1.169 175.710 176.870 0.015 0.000 1.124 185 L CA -2.041 52.815 54.840 0.026 0.000 0.816 185 L CB -0.329 41.738 42.059 0.013 0.000 1.129 185 L HN -0.571 7.586 8.230 0.052 0.104 0.448 186 P HA 0.128 nan 4.420 nan 0.000 0.279 186 P C -0.955 176.333 177.300 -0.020 0.000 1.282 186 P CA -0.843 62.255 63.100 -0.004 0.000 0.788 186 P CB 0.669 32.361 31.700 -0.014 0.000 1.139 187 E N -2.101 118.084 120.200 -0.025 0.000 2.047 187 E HA -0.181 nan 4.350 nan 0.000 0.191 187 E C 0.134 176.705 176.600 -0.048 0.000 0.987 187 E CA 1.688 58.069 56.400 -0.032 0.000 0.799 187 E CB 0.465 30.147 29.700 -0.030 0.000 0.752 187 E HN 0.007 8.660 8.360 -0.021 -0.306 0.449 188 S N -1.170 114.490 115.700 -0.066 0.000 2.554 188 S HA 0.041 nan 4.470 nan 0.000 0.278 188 S C 0.043 174.590 174.600 -0.088 0.000 1.242 188 S CA -0.949 57.197 58.200 -0.089 0.000 1.051 188 S CB 0.914 64.034 63.200 -0.133 0.000 0.986 188 S HN -0.437 8.127 8.310 -0.067 -0.294 0.502 189 L N 4.587 125.768 121.223 -0.069 0.000 2.791 189 L HA 0.200 nan 4.340 nan 0.000 0.239 189 L C -0.301 176.585 176.870 0.025 0.000 1.203 189 L CA -1.341 53.481 54.840 -0.030 0.000 1.002 189 L CB -0.342 41.704 42.059 -0.022 0.000 1.295 189 L HN 0.359 8.550 8.230 -0.065 0.000 0.504 190 D N -0.261 120.069 120.400 -0.117 0.000 2.443 190 D HA 0.079 nan 4.640 nan 0.000 0.239 190 D C -1.069 175.117 176.300 -0.189 0.000 1.136 190 D CA 1.628 55.486 54.000 -0.236 0.000 0.879 190 D CB 0.830 41.267 40.800 -0.605 0.000 1.195 190 D HN -0.644 7.539 8.370 -0.173 0.083 0.443 191 Y N -2.362 117.869 120.300 -0.116 0.000 2.728 191 Y HA 0.855 nan 4.550 nan 0.000 0.330 191 Y C -2.419 173.522 175.900 0.069 0.000 1.234 191 Y CA -2.188 55.873 58.100 -0.065 0.000 1.070 191 Y CB 3.041 41.506 38.460 0.008 0.000 1.300 191 Y HN 0.328 8.354 8.280 -0.423 0.000 0.467 192 W N -2.731 118.867 121.300 0.498 0.000 2.781 192 W HA 0.618 nan 4.660 nan 0.000 0.345 192 W C -1.417 175.365 176.519 0.438 0.000 1.085 192 W CA -1.302 56.260 57.345 0.361 0.000 1.198 192 W CB 4.199 33.832 29.460 0.287 0.000 1.423 192 W HN 0.431 8.912 8.180 0.680 0.106 0.532 193 T N 2.085 117.003 114.554 0.606 0.000 2.923 193 T HA 0.790 nan 4.350 nan 0.000 0.311 193 T C -2.739 172.220 174.700 0.431 0.000 1.183 193 T CA -0.909 61.456 62.100 0.441 0.000 1.020 193 T CB 2.312 71.391 68.868 0.352 0.000 1.165 193 T HN 0.578 9.146 8.240 0.546 0.000 0.482 194 Y N -0.077 120.347 120.300 0.206 0.000 2.662 194 Y HA 0.588 nan 4.550 nan 0.000 0.334 194 Y C -3.749 172.269 175.900 0.197 0.000 1.185 194 Y CA -2.159 56.041 58.100 0.168 0.000 1.074 194 Y CB 0.430 38.975 38.460 0.142 0.000 1.330 194 Y HN 0.153 8.473 8.280 0.067 0.000 0.458 195 P HA 0.449 nan 4.420 nan 0.000 0.293 195 P C -1.336 176.024 177.300 0.101 0.000 1.300 195 P CA -0.815 62.297 63.100 0.019 0.000 0.792 195 P CB 0.750 32.504 31.700 0.091 0.000 0.925 196 G N 2.493 111.345 108.800 0.088 0.000 3.107 196 G HA2 0.767 nan 3.960 nan 0.000 0.233 196 G HA3 0.767 nan 3.960 nan 0.000 0.233 196 G C -2.551 172.521 174.900 0.287 0.000 1.168 196 G CA -0.708 44.577 45.100 0.308 0.000 0.801 196 G HN 0.959 9.167 8.290 0.039 0.106 0.605 197 S N -1.938 114.000 115.700 0.395 0.000 2.806 197 S HA 0.823 nan 4.470 nan 0.000 0.306 197 S C -0.666 174.164 174.600 0.383 0.000 1.167 197 S CA -1.574 56.791 58.200 0.275 0.000 0.847 197 S CB 3.266 66.573 63.200 0.178 0.000 1.216 197 S HN 0.379 8.994 8.310 0.509 0.000 0.532 198 L N -1.016 120.330 121.223 0.205 0.000 2.452 198 L HA -0.001 nan 4.340 nan 0.000 0.267 198 L C 0.277 177.276 176.870 0.215 0.000 1.188 198 L CA 0.771 55.737 54.840 0.211 0.000 0.821 198 L CB 0.513 42.601 42.059 0.049 0.000 1.102 198 L HN 0.152 8.450 8.230 0.113 0.000 0.470 199 T N -6.845 107.877 114.554 0.280 0.000 3.107 199 T HA 0.062 nan 4.350 nan 0.000 0.249 199 T C -0.410 174.392 174.700 0.171 0.000 1.096 199 T CA -0.059 62.187 62.100 0.243 0.000 1.012 199 T CB 0.120 69.148 68.868 0.267 0.000 0.977 199 T HN 0.217 8.682 8.240 0.375 0.000 0.527 200 T N -4.512 109.963 114.554 -0.130 0.000 2.906 200 T HA 0.480 nan 4.350 nan 0.000 0.295 200 T C -2.514 171.500 174.700 -1.144 0.000 1.075 200 T CA -3.139 58.482 62.100 -0.797 0.000 1.005 200 T CB 0.940 69.417 68.868 -0.652 0.000 1.136 200 T HN -0.834 7.314 8.240 -0.067 0.051 0.498 201 P HA 0.143 nan 4.420 nan 0.000 0.267 201 P C -1.315 175.292 177.300 -1.156 0.000 1.201 201 P CA -1.567 60.375 63.100 -1.931 0.000 0.775 201 P CB -0.211 29.689 31.700 -3.001 0.000 0.854 202 P HA -0.027 nan 4.420 nan 0.000 0.239 202 P C -0.499 176.521 177.300 -0.467 0.000 1.184 202 P CA 0.114 62.789 63.100 -0.708 0.000 0.760 202 P CB 0.112 31.677 31.700 -0.225 0.000 0.884 203 L N -4.779 116.179 121.223 -0.441 0.000 4.001 203 L HA -0.439 nan 4.340 nan 0.000 0.413 203 L C -0.485 176.347 176.870 -0.062 0.000 1.185 203 L CA 0.396 55.117 54.840 -0.200 0.000 0.963 203 L CB -1.866 40.104 42.059 -0.149 0.000 1.976 203 L HN -0.373 7.368 8.230 -0.535 0.168 0.939 204 L N -3.515 117.668 121.223 -0.067 0.000 2.525 204 L HA -0.103 nan 4.340 nan 0.000 0.278 204 L C 0.607 177.484 176.870 0.010 0.000 1.218 204 L CA 0.339 55.162 54.840 -0.029 0.000 0.878 204 L CB 0.383 42.408 42.059 -0.056 0.000 1.127 204 L HN -0.569 7.560 8.230 -0.113 0.033 0.492 205 E N 4.025 124.236 120.200 0.020 0.000 2.028 205 E HA 0.007 nan 4.350 nan 0.000 0.275 205 E C -1.019 175.592 176.600 0.019 0.000 1.171 205 E CA 0.586 57.013 56.400 0.046 0.000 1.186 205 E CB -1.402 28.331 29.700 0.055 0.000 1.256 205 E HN 0.271 8.637 8.360 0.010 0.000 0.474 206 C N -0.964 118.337 119.300 0.001 0.000 3.525 206 C HA 0.331 nan 4.460 nan 0.000 0.289 206 C C -0.999 173.979 174.990 -0.021 0.000 1.496 206 C CA -0.704 58.301 59.018 -0.021 0.000 1.804 206 C CB 0.855 28.555 27.740 -0.067 0.000 2.708 206 C HN -0.137 8.048 8.230 0.009 0.051 0.642 207 V N 1.486 121.375 119.914 -0.042 0.000 2.427 207 V HA 0.343 nan 4.120 nan 0.000 0.286 207 V C -1.348 174.619 176.094 -0.212 0.000 1.034 207 V CA -0.649 61.543 62.300 -0.180 0.000 0.893 207 V CB 1.271 32.869 31.823 -0.374 0.000 0.982 207 V HN -0.608 7.586 8.190 0.007 0.000 0.452 208 T N 8.624 123.011 114.554 -0.277 0.000 2.762 208 T HA 0.444 nan 4.350 nan 0.000 0.303 208 T C -1.109 173.362 174.700 -0.382 0.000 0.977 208 T CA -0.062 61.885 62.100 -0.256 0.000 0.961 208 T CB -0.064 68.662 68.868 -0.235 0.000 0.944 208 T HN 0.486 8.562 8.240 -0.272 0.000 0.481 209 W N 7.862 128.918 121.300 -0.406 0.000 2.311 209 W HA 0.287 nan 4.660 nan 0.000 0.310 209 W C -0.677 175.694 176.519 -0.247 0.000 1.274 209 W CA -0.711 56.406 57.345 -0.379 0.000 1.215 209 W CB 1.100 30.203 29.460 -0.595 0.000 1.227 209 W HN 0.594 8.625 8.180 -0.249 0.000 0.523 210 I N 5.266 125.853 120.570 0.028 0.000 2.437 210 I HA 0.351 nan 4.170 nan 0.000 0.279 210 I C -1.581 174.595 176.117 0.099 0.000 1.028 210 I CA -0.605 60.683 61.300 -0.019 0.000 1.142 210 I CB 0.725 38.537 38.000 -0.314 0.000 1.266 210 I HN 0.568 8.762 8.210 -0.026 0.000 0.461 211 V N 8.017 128.075 119.914 0.239 0.000 2.350 211 V HA 0.497 nan 4.120 nan 0.000 0.276 211 V C -0.283 175.992 176.094 0.301 0.000 1.028 211 V CA -1.519 60.893 62.300 0.186 0.000 0.860 211 V CB 0.065 31.956 31.823 0.114 0.000 0.990 211 V HN 0.581 8.989 8.190 0.363 0.000 0.453 212 L N 7.100 128.391 121.223 0.113 0.000 2.456 212 L HA -0.109 nan 4.340 nan 0.000 0.272 212 L C -0.176 176.740 176.870 0.078 0.000 1.189 212 L CA 0.748 55.625 54.840 0.062 0.000 0.846 212 L CB -0.525 41.529 42.059 -0.008 0.000 1.111 212 L HN 0.208 8.445 8.230 0.012 0.000 0.475 213 K N 2.910 123.164 120.400 -0.244 0.000 2.057 213 K HA -0.284 nan 4.320 nan 0.000 0.206 213 K C 0.005 176.550 176.600 -0.092 0.000 1.050 213 K CA 2.243 58.251 56.287 -0.465 0.000 0.935 213 K CB 0.474 32.302 32.500 -1.120 0.000 0.715 213 K HN 0.535 8.489 8.250 -0.315 0.108 0.439 214 E N -0.803 119.322 120.200 -0.125 0.000 2.194 214 E HA 0.146 nan 4.350 nan 0.000 0.284 214 E C -1.909 174.697 176.600 0.011 0.000 1.035 214 E CA -2.816 53.554 56.400 -0.051 0.000 0.836 214 E CB 0.828 30.474 29.700 -0.089 0.000 1.070 214 E HN -0.272 7.977 8.360 -0.184 0.000 0.401 215 P HA 0.288 nan 4.420 nan 0.000 0.281 215 P C -0.981 176.341 177.300 0.037 0.000 1.264 215 P CA -0.883 62.226 63.100 0.014 0.000 0.824 215 P CB 1.250 32.875 31.700 -0.125 0.000 1.092 216 I N -4.363 116.244 120.570 0.061 0.000 2.577 216 I HA 0.449 nan 4.170 nan 0.000 0.305 216 I C -1.205 174.967 176.117 0.091 0.000 0.986 216 I CA -1.613 59.731 61.300 0.074 0.000 1.189 216 I CB 1.730 39.785 38.000 0.092 0.000 1.355 216 I HN 0.465 8.719 8.210 0.073 0.000 0.476 217 S N 1.990 117.737 115.700 0.078 0.000 2.509 217 S HA 0.741 nan 4.470 nan 0.000 0.297 217 S C -0.237 174.399 174.600 0.059 0.000 1.118 217 S CA -1.362 56.884 58.200 0.076 0.000 1.074 217 S CB 1.492 64.729 63.200 0.062 0.000 1.038 217 S HN -0.130 8.219 8.310 0.066 0.000 0.498 218 V N -4.344 115.594 119.914 0.040 0.000 2.962 218 V HA 0.726 nan 4.120 nan 0.000 0.313 218 V C -1.052 175.022 176.094 -0.033 0.000 1.099 218 V CA -2.788 59.508 62.300 -0.006 0.000 0.971 218 V CB 3.497 35.290 31.823 -0.051 0.000 1.028 218 V HN 0.730 8.949 8.190 0.049 0.000 0.430 219 S N 1.648 117.316 115.700 -0.053 0.000 2.600 219 S HA 0.280 nan 4.470 nan 0.000 0.265 219 S C 1.522 176.069 174.600 -0.088 0.000 1.325 219 S CA 0.015 58.183 58.200 -0.054 0.000 1.002 219 S CB 1.202 64.374 63.200 -0.046 0.000 0.921 219 S HN 0.158 8.753 8.310 -0.055 -0.317 0.554 220 S N 1.463 117.125 115.700 -0.063 0.000 2.382 220 S HA -0.357 nan 4.470 nan 0.000 0.228 220 S C 1.778 176.317 174.600 -0.101 0.000 1.027 220 S CA 3.377 61.535 58.200 -0.069 0.000 0.991 220 S CB -0.432 62.746 63.200 -0.036 0.000 0.823 220 S HN 0.794 9.079 8.310 -0.042 0.000 0.469 221 E N 0.835 120.980 120.200 -0.091 0.000 2.204 221 E HA -0.272 nan 4.350 nan 0.000 0.194 221 E C 1.858 178.364 176.600 -0.156 0.000 0.989 221 E CA 2.180 58.521 56.400 -0.099 0.000 0.824 221 E CB -1.464 28.196 29.700 -0.067 0.000 0.756 221 E HN 0.235 8.539 8.360 -0.071 0.013 0.477 222 Q N 0.070 119.752 119.800 -0.198 0.000 2.049 222 Q HA -0.189 nan 4.340 nan 0.000 0.198 222 Q C 2.626 178.272 176.000 -0.590 0.000 0.971 222 Q CA 2.655 58.276 55.803 -0.303 0.000 0.833 222 Q CB 0.149 28.731 28.738 -0.261 0.000 0.896 222 Q HN -0.643 7.400 8.270 -0.162 0.130 0.434 223 V N 0.636 120.196 119.914 -0.590 0.000 2.667 223 V HA -0.227 nan 4.120 nan 0.000 0.252 223 V C 1.588 177.422 176.094 -0.433 0.000 1.065 223 V CA 2.872 64.701 62.300 -0.785 0.000 1.083 223 V CB -0.481 31.089 31.823 -0.421 0.000 0.692 223 V HN -0.539 7.416 8.190 -0.391 0.000 0.468 224 L N -0.042 121.032 121.223 -0.250 0.000 2.042 224 L HA -0.330 nan 4.340 nan 0.000 0.210 224 L C 1.508 178.312 176.870 -0.111 0.000 1.076 224 L CA 3.266 58.032 54.840 -0.123 0.000 0.749 224 L CB -0.397 41.610 42.059 -0.087 0.000 0.893 224 L HN 0.011 7.893 8.230 -0.242 0.203 0.432 225 K N -2.963 117.348 120.400 -0.149 0.000 2.209 225 K HA -0.315 nan 4.320 nan 0.000 0.204 225 K C 3.236 179.800 176.600 -0.060 0.000 1.048 225 K CA 2.184 58.412 56.287 -0.099 0.000 0.940 225 K CB -1.073 31.364 32.500 -0.105 0.000 0.729 225 K HN -0.503 7.627 8.250 -0.201 0.000 0.451 226 F N -0.803 118.884 119.950 -0.438 0.000 2.134 226 F HA -0.246 nan 4.527 nan 0.000 0.299 226 F C 2.010 177.546 175.800 -0.441 0.000 1.097 226 F CA 1.520 59.071 58.000 -0.749 0.000 1.264 226 F CB -1.051 37.130 39.000 -1.365 0.000 1.001 226 F HN -0.779 7.286 8.300 -0.161 0.138 0.479 227 R N -3.676 116.829 120.500 0.009 0.000 2.285 227 R HA -0.223 nan 4.340 nan 0.000 0.213 227 R C 0.625 176.990 176.300 0.109 0.000 1.068 227 R CA 1.803 58.021 56.100 0.197 0.000 1.004 227 R CB -0.542 29.864 30.300 0.177 0.000 0.873 227 R HN -0.627 7.520 8.270 -0.041 0.098 0.467 228 K N -2.533 117.884 120.400 0.029 0.000 2.417 228 K HA -0.075 nan 4.320 nan 0.000 0.196 228 K C -0.395 176.196 176.600 -0.015 0.000 1.023 228 K CA -0.030 56.258 56.287 0.002 0.000 1.122 228 K CB -0.159 32.326 32.500 -0.025 0.000 0.850 228 K HN -0.775 7.297 8.250 -0.005 0.175 0.521 229 L N -0.692 120.533 121.223 0.004 0.000 2.456 229 L HA 0.177 nan 4.340 nan 0.000 0.257 229 L C -0.831 176.010 176.870 -0.048 0.000 1.162 229 L CA -0.657 54.174 54.840 -0.014 0.000 0.808 229 L CB 1.162 43.258 42.059 0.062 0.000 1.136 229 L HN -0.698 7.481 8.230 0.053 0.083 0.466 230 N N -0.677 117.989 118.700 -0.057 0.000 2.284 230 N HA 0.390 nan 4.740 nan 0.000 0.300 230 N C -0.512 174.975 175.510 -0.039 0.000 1.047 230 N CA -0.512 52.504 53.050 -0.056 0.000 0.821 230 N CB 2.742 41.227 38.487 -0.004 0.000 1.337 230 N HN 0.079 8.436 8.380 -0.039 0.000 0.482 231 F N 1.710 121.669 119.950 0.016 0.000 2.206 231 F HA -0.147 nan 4.527 nan 0.000 0.298 231 F C 0.649 176.407 175.800 -0.070 0.000 1.090 231 F CA 2.731 60.709 58.000 -0.036 0.000 1.323 231 F CB 0.346 39.333 39.000 -0.022 0.000 1.028 231 F HN 0.828 9.156 8.300 0.046 0.000 0.492 232 N N -1.929 116.868 118.700 0.162 0.000 2.444 232 N HA 0.023 nan 4.740 nan 0.000 0.255 232 N C 0.144 175.667 175.510 0.021 0.000 1.255 232 N CA 0.030 53.118 53.050 0.063 0.000 0.933 232 N CB 0.893 39.414 38.487 0.057 0.000 1.143 232 N HN -0.732 7.742 8.380 0.184 0.016 0.453 233 G N -1.990 106.809 108.800 -0.002 0.000 2.547 233 G HA2 0.105 nan 3.960 nan 0.000 0.291 233 G HA3 0.105 nan 3.960 nan 0.000 0.291 233 G C -1.667 173.228 174.900 -0.008 0.000 1.211 233 G CA -1.440 43.653 45.100 -0.013 0.000 0.950 233 G HN 0.341 8.966 8.290 -0.006 -0.338 0.504 234 E N -0.142 120.051 120.200 -0.012 0.000 2.414 234 E HA -0.252 nan 4.350 nan 0.000 0.263 234 E C 0.850 177.445 176.600 -0.008 0.000 1.000 234 E CA 1.312 57.706 56.400 -0.010 0.000 0.914 234 E CB 0.263 29.954 29.700 -0.014 0.000 0.948 234 E HN 0.243 8.594 8.360 -0.016 0.000 0.444 235 G N 4.450 113.247 108.800 -0.005 0.000 2.241 235 G HA2 -0.384 nan 3.960 nan 0.000 0.244 235 G HA3 -0.384 nan 3.960 nan 0.000 0.244 235 G C -0.513 174.386 174.900 -0.002 0.000 0.998 235 G CA -0.206 44.891 45.100 -0.004 0.000 0.621 235 G HN 0.383 8.671 8.290 -0.004 0.000 0.519 236 E N 1.790 121.990 120.200 0.000 0.000 2.280 236 E HA 0.213 nan 4.350 nan 0.000 0.261 236 E C -2.406 174.200 176.600 0.011 0.000 1.088 236 E CA -2.538 53.864 56.400 0.003 0.000 0.915 236 E CB 0.392 30.093 29.700 0.002 0.000 1.141 236 E HN -0.595 7.681 8.360 -0.001 0.083 0.433 237 P HA 0.010 nan 4.420 nan 0.000 0.267 237 P C -1.539 175.783 177.300 0.035 0.000 1.205 237 P CA 0.122 63.236 63.100 0.023 0.000 0.765 237 P CB 0.455 32.169 31.700 0.024 0.000 0.828 238 E N 2.969 123.190 120.200 0.036 0.000 2.376 238 E HA -0.121 nan 4.350 nan 0.000 0.266 238 E C -1.111 175.532 176.600 0.071 0.000 1.009 238 E CA 0.482 56.910 56.400 0.046 0.000 0.902 238 E CB 0.623 30.343 29.700 0.033 0.000 0.972 238 E HN 0.090 8.468 8.360 0.029 0.000 0.439 239 E N 8.499 128.761 120.200 0.104 0.000 2.316 239 E HA 0.303 nan 4.350 nan 0.000 0.254 239 E C -1.633 175.061 176.600 0.158 0.000 0.902 239 E CA -1.472 55.029 56.400 0.168 0.000 0.801 239 E CB 2.306 32.148 29.700 0.237 0.000 1.270 239 E HN 0.720 9.528 8.360 0.097 -0.390 0.414 240 L N 5.412 126.691 121.223 0.094 0.000 2.525 240 L HA -0.064 nan 4.340 nan 0.000 0.278 240 L C -0.069 176.652 176.870 -0.248 0.000 1.218 240 L CA 0.229 55.064 54.840 -0.009 0.000 0.878 240 L CB 0.347 42.435 42.059 0.048 0.000 1.127 240 L HN 0.512 8.807 8.230 0.109 0.000 0.492 241 M N 6.029 125.331 119.600 -0.497 0.000 2.383 241 M HA 0.097 nan 4.480 nan 0.000 0.337 241 M C -2.122 173.970 176.300 -0.348 0.000 1.422 241 M CA 0.299 54.912 55.300 -1.146 0.000 1.333 241 M CB -0.718 31.456 32.600 -0.710 0.000 1.488 241 M HN 0.398 8.438 8.290 -0.240 0.106 0.454 242 V N -1.957 117.795 119.914 -0.271 0.000 3.147 242 V HA 0.568 nan 4.120 nan 0.000 0.306 242 V C -1.096 174.987 176.094 -0.019 0.000 1.209 242 V CA -1.712 60.572 62.300 -0.025 0.000 1.023 242 V CB 3.251 35.185 31.823 0.185 0.000 1.059 242 V HN -0.383 7.654 8.190 -0.255 0.000 0.435 243 D N -0.064 120.339 120.400 0.004 0.000 2.723 243 D HA -0.310 nan 4.640 nan 0.000 0.236 243 D C -0.335 175.735 176.300 -0.384 0.000 1.138 243 D CA 1.414 55.420 54.000 0.009 0.000 0.676 243 D CB -1.605 39.193 40.800 -0.004 0.000 1.069 243 D HN 0.353 8.745 8.370 0.036 0.000 0.430 244 N N -2.507 115.898 118.700 -0.491 0.000 2.843 244 N HA 0.101 nan 4.740 nan 0.000 0.284 244 N C -1.308 173.870 175.510 -0.554 0.000 1.274 244 N CA -1.399 50.941 53.050 -1.183 0.000 1.045 244 N CB -1.722 36.245 38.487 -0.867 0.000 1.370 244 N HN -0.219 7.881 8.380 -0.466 0.000 0.525 245 W N -4.981 116.218 121.300 -0.168 0.000 2.844 245 W HA 0.493 nan 4.660 nan 0.000 0.340 245 W C -1.736 174.951 176.519 0.279 0.000 1.093 245 W CA -2.516 54.925 57.345 0.160 0.000 1.212 245 W CB 2.153 31.673 29.460 0.099 0.000 1.422 245 W HN -0.308 7.385 8.180 -0.661 0.090 0.515 246 R N 2.128 122.936 120.500 0.515 0.000 2.428 246 R HA 0.427 nan 4.340 nan 0.000 0.294 246 R C -2.175 174.318 176.300 0.320 0.000 1.000 246 R CA -2.698 53.563 56.100 0.268 0.000 0.960 246 R CB 0.914 31.372 30.300 0.262 0.000 1.076 246 R HN -0.208 8.663 8.270 0.488 -0.308 0.475 247 P HA 0.058 nan 4.420 nan 0.000 0.272 247 P C -2.122 175.222 177.300 0.072 0.000 1.223 247 P CA -0.014 63.213 63.100 0.212 0.000 0.784 247 P CB 1.335 33.084 31.700 0.080 0.000 0.923 248 A N 3.011 125.854 122.820 0.039 0.000 2.531 248 A HA -0.049 nan 4.320 nan 0.000 0.236 248 A C -0.977 176.581 177.584 -0.044 0.000 1.062 248 A CA 0.757 52.769 52.037 -0.043 0.000 0.760 248 A CB 0.117 19.082 19.000 -0.059 0.000 0.995 248 A HN 0.268 8.464 8.150 0.077 0.000 0.501 249 Q N 2.406 122.169 119.800 -0.061 0.000 2.215 249 Q HA 0.386 nan 4.340 nan 0.000 0.256 249 Q C -2.092 173.878 176.000 -0.052 0.000 0.972 249 Q CA -3.133 52.645 55.803 -0.041 0.000 0.889 249 Q CB 0.579 29.308 28.738 -0.015 0.000 1.281 249 Q HN 0.269 8.372 8.270 -0.090 0.113 0.456 250 P HA 0.122 nan 4.420 nan 0.000 0.271 250 P C 0.364 177.642 177.300 -0.037 0.000 1.216 250 P CA -0.361 62.715 63.100 -0.039 0.000 0.771 250 P CB 1.034 32.718 31.700 -0.027 0.000 0.864 251 L N 4.344 125.533 121.223 -0.056 0.000 2.141 251 L HA -0.311 nan 4.340 nan 0.000 0.209 251 L C 0.791 177.655 176.870 -0.010 0.000 1.094 251 L CA 1.909 56.715 54.840 -0.057 0.000 0.763 251 L CB -0.054 41.953 42.059 -0.087 0.000 0.908 251 L HN 0.271 8.463 8.230 -0.063 0.000 0.437 252 K N -3.977 116.418 120.400 -0.008 0.000 1.844 252 K HA -0.503 nan 4.320 nan 0.000 0.160 252 K C 1.287 177.896 176.600 0.014 0.000 1.448 252 K CA 1.842 58.133 56.287 0.007 0.000 0.446 252 K CB -1.649 30.862 32.500 0.018 0.000 0.635 252 K HN -0.188 8.033 8.250 -0.019 0.018 0.848 253 N N 3.609 122.325 118.700 0.026 0.000 3.111 253 N HA 0.029 nan 4.740 nan 0.000 0.302 253 N C -1.141 174.396 175.510 0.045 0.000 1.317 253 N CA -0.092 52.977 53.050 0.031 0.000 1.151 253 N CB -0.689 37.817 38.487 0.031 0.000 1.456 253 N HN 0.195 8.593 8.380 0.031 0.000 0.547 254 R N -1.494 119.033 120.500 0.044 0.000 2.725 254 R HA 0.204 nan 4.340 nan 0.000 0.277 254 R C -1.590 174.740 176.300 0.049 0.000 0.987 254 R CA -0.906 55.236 56.100 0.069 0.000 0.901 254 R CB 2.650 33.015 30.300 0.109 0.000 1.207 254 R HN -0.533 7.677 8.270 0.027 0.076 0.463 255 Q N 0.616 120.459 119.800 0.073 0.000 2.340 255 Q HA 0.115 nan 4.340 nan 0.000 0.268 255 Q C -1.394 174.663 176.000 0.096 0.000 1.031 255 Q CA -1.106 54.732 55.803 0.058 0.000 0.804 255 Q CB 2.664 31.433 28.738 0.052 0.000 1.286 255 Q HN 0.176 8.506 8.270 0.100 0.000 0.448 256 I N 4.469 125.079 120.570 0.067 0.000 2.331 256 I HA 0.084 nan 4.170 nan 0.000 0.292 256 I C -1.352 174.851 176.117 0.142 0.000 0.998 256 I CA -0.499 60.873 61.300 0.121 0.000 1.267 256 I CB 0.979 38.986 38.000 0.011 0.000 1.386 256 I HN 0.390 8.616 8.210 0.026 0.000 0.476 257 K N 6.765 127.281 120.400 0.192 0.000 2.138 257 K HA 0.612 nan 4.320 nan 0.000 0.263 257 K C -1.826 174.871 176.600 0.162 0.000 0.965 257 K CA -1.640 54.724 56.287 0.127 0.000 0.868 257 K CB 2.007 34.558 32.500 0.086 0.000 1.083 257 K HN 0.289 8.688 8.250 0.249 0.000 0.443 258 A N 1.496 124.320 122.820 0.007 0.000 2.340 258 A HA 0.777 nan 4.320 nan 0.000 0.331 258 A C -0.349 177.062 177.584 -0.287 0.000 1.140 258 A CA -2.308 49.595 52.037 -0.225 0.000 0.801 258 A CB 2.218 20.884 19.000 -0.557 0.000 1.234 258 A HN 0.582 8.598 8.150 -0.030 0.116 0.469 259 S N 0.435 115.898 115.700 -0.396 0.000 2.556 259 S HA 0.147 nan 4.470 nan 0.000 0.216 259 S C -0.700 173.959 174.600 0.099 0.000 0.970 259 S CA 0.951 58.972 58.200 -0.298 0.000 0.912 259 S CB 0.552 63.230 63.200 -0.870 0.000 0.790 259 S HN 0.341 8.398 8.310 -0.421 0.000 0.504 260 F N -2.985 116.948 119.950 -0.028 0.000 2.692 260 F HA 0.412 nan 4.527 nan 0.000 0.320 260 F C -2.386 173.293 175.800 -0.202 0.000 1.123 260 F CA -1.943 55.983 58.000 -0.123 0.000 0.961 260 F CB 2.359 41.223 39.000 -0.226 0.000 1.383 260 F HN -0.780 7.061 8.300 -0.633 0.079 0.483 261 K N 0.000 120.216 120.400 -0.307 0.000 2.780 261 K HA 0.000 nan 4.320 nan 0.000 0.191 261 K CA 0.000 56.071 56.287 -0.361 0.000 0.838 261 K CB 0.000 32.212 32.500 -0.481 0.000 1.064 261 K HN 0.000 8.172 8.250 -0.129 0.000 0.543