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 2osf_1_A DATA FIRST_RESID 4 DATA SEQUENCE HWGYGKHNGP EHWHKDFPIA KGERQSPVDI DTHTAKYDPS LKPLSVSYDQ DATA SEQUENCE ATSLRILNNG HAFNVEFDDS QDKAVLKGGP LDGTYRLIQF HFHWGSLDGQ DATA SEQUENCE GSEHTVDKKK YAAELHLVHW NTKYGDFGKA VQQPDGLAVL GIFLKVGSAK DATA SEQUENCE PGLQKVVDVL DSIKTKGKSA DFTNFDPRGL LPESLDYWTY PGSLTTPPLL DATA SEQUENCE ECVTWIVLKE PISVSSEQVL KFRKLNFNGE GEPEELMVDN WRPAQPLKNR DATA SEQUENCE QIKASFK 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 0.000 175.347 175.328 0.031 0.000 0.993 4 H CA 0.000 56.060 56.048 0.020 0.000 1.023 4 H CB 0.000 29.747 29.762 -0.025 0.000 1.292 5 W N 1.343 122.755 121.300 0.187 0.000 2.126 5 W HA 0.536 5.180 4.660 -0.026 0.000 0.346 5 W C -0.398 176.125 176.519 0.007 0.000 1.279 5 W CA 0.244 57.619 57.345 0.050 0.000 1.259 5 W CB 0.044 29.373 29.460 -0.218 0.000 1.133 5 W HN 0.736 nan 8.180 nan 0.000 0.592 6 G N 1.041 109.999 108.800 0.263 0.000 2.604 6 G HA2 0.315 4.236 3.960 -0.065 0.000 0.242 6 G HA3 0.315 4.236 3.960 -0.065 0.000 0.242 6 G C -1.762 173.112 174.900 -0.044 0.000 1.208 6 G CA -0.687 44.361 45.100 -0.088 0.000 0.912 6 G HN 0.476 nan 8.290 nan 0.000 0.502 7 Y N 0.898 121.189 120.300 -0.015 0.000 2.641 7 Y HA 0.467 4.970 4.550 -0.077 0.000 0.248 7 Y C 1.510 177.362 175.900 -0.079 0.000 1.170 7 Y CA -0.040 58.062 58.100 0.005 0.000 1.201 7 Y CB 1.162 39.617 38.460 -0.007 0.000 1.232 7 Y HN 0.664 nan 8.280 nan 0.000 0.537 8 G N 0.067 108.875 108.800 0.013 0.000 2.543 8 G HA2 0.158 4.079 3.960 -0.065 0.000 0.290 8 G HA3 0.158 4.079 3.960 -0.065 0.000 0.290 8 G C 0.678 175.552 174.900 -0.043 0.000 1.310 8 G CA -0.466 44.634 45.100 -0.001 0.000 1.025 8 G HN -0.054 nan 8.290 nan 0.000 0.502 9 K N -0.396 119.940 120.400 -0.107 0.000 2.211 9 K HA -0.083 4.199 4.320 -0.065 0.000 0.204 9 K C 1.595 177.974 176.600 -0.367 0.000 1.047 9 K CA 1.255 57.393 56.287 -0.248 0.000 0.935 9 K CB -0.207 32.054 32.500 -0.398 0.000 0.728 9 K HN 0.573 nan 8.250 nan 0.000 0.452 10 H N 0.030 119.047 119.070 -0.088 0.000 2.648 10 H HA 0.108 4.624 4.556 -0.067 0.000 0.265 10 H C 0.470 175.464 175.328 -0.556 0.000 0.961 10 H CA 0.620 56.496 56.048 -0.286 0.000 1.185 10 H CB 0.422 30.089 29.762 -0.158 0.000 1.449 10 H HN 0.347 nan 8.280 nan 0.000 0.523 11 N N -0.209 118.383 118.700 -0.180 0.000 2.232 11 N HA 0.087 4.788 4.740 -0.065 0.000 0.240 11 N C 0.709 176.342 175.510 0.205 0.000 1.307 11 N CA -0.018 53.008 53.050 -0.040 0.000 0.859 11 N CB 0.046 38.556 38.487 0.039 0.000 1.260 11 N HN 0.034 nan 8.380 nan 0.000 0.501 12 G N 0.973 109.840 108.800 0.113 0.000 2.525 12 G HA2 0.382 4.303 3.960 -0.065 0.000 0.287 12 G HA3 0.382 4.303 3.960 -0.065 0.000 0.287 12 G C -1.613 172.971 174.900 -0.526 0.000 1.350 12 G CA -1.432 43.650 45.100 -0.031 0.000 1.039 12 G HN -0.111 nan 8.290 nan 0.000 0.513 13 P HA -0.146 nan 4.420 nan 0.000 0.217 13 P C 1.455 178.264 177.300 -0.819 0.000 1.148 13 P CA 1.651 63.616 63.100 -1.892 0.000 0.834 13 P CB 0.230 31.186 31.700 -1.239 0.000 0.783 14 E N -1.428 118.521 120.200 -0.418 0.000 2.478 14 E HA -0.185 4.126 4.350 -0.065 0.000 0.198 14 E C 1.409 177.926 176.600 -0.138 0.000 1.046 14 E CA 1.177 57.430 56.400 -0.245 0.000 0.870 14 E CB -0.753 28.798 29.700 -0.248 0.000 0.818 14 E HN 0.398 nan 8.360 nan 0.000 0.527 15 H N -1.595 117.453 119.070 -0.037 0.000 2.648 15 H HA 0.033 4.551 4.556 -0.063 0.000 0.265 15 H C 0.484 175.918 175.328 0.177 0.000 0.961 15 H CA 0.319 56.417 56.048 0.083 0.000 1.185 15 H CB 0.088 29.904 29.762 0.090 0.000 1.449 15 H HN 0.316 nan 8.280 nan 0.000 0.523 16 W N 1.795 123.197 121.300 0.172 0.000 2.374 16 W HA -0.137 4.486 4.660 -0.062 0.000 0.288 16 W C 2.410 179.008 176.519 0.131 0.000 1.218 16 W CA 1.373 58.815 57.345 0.162 0.000 1.245 16 W CB -1.151 28.358 29.460 0.080 0.000 1.126 16 W HN 0.568 nan 8.180 nan 0.000 0.545 17 H N -0.744 118.499 119.070 0.288 0.000 2.456 17 H HA -0.036 4.481 4.556 -0.064 0.000 0.296 17 H C 1.781 177.172 175.328 0.105 0.000 1.079 17 H CA 1.851 58.003 56.048 0.175 0.000 1.322 17 H CB -0.636 29.181 29.762 0.091 0.000 1.388 17 H HN 0.026 nan 8.280 nan 0.000 0.538 18 K N 0.115 120.149 120.400 -0.610 0.000 2.148 18 K HA -0.100 4.182 4.320 -0.065 0.000 0.204 18 K C 1.078 177.544 176.600 -0.223 0.000 1.050 18 K CA 1.459 57.518 56.287 -0.380 0.000 0.942 18 K CB 0.182 32.482 32.500 -0.334 0.000 0.724 18 K HN 0.483 nan 8.250 nan 0.000 0.446 19 D N -0.754 119.496 120.400 -0.249 0.000 2.355 19 D HA 0.036 4.637 4.640 -0.065 0.000 0.206 19 D C -0.304 175.523 176.300 -0.789 0.000 1.010 19 D CA 0.613 54.295 54.000 -0.529 0.000 0.875 19 D CB 0.482 40.844 40.800 -0.730 0.000 0.966 19 D HN 0.040 nan 8.370 nan 0.000 0.512 20 F N 0.795 120.736 119.950 -0.014 0.000 2.564 20 F HA 0.295 4.782 4.527 -0.067 0.000 0.361 20 F C -1.823 174.002 175.800 0.041 0.000 1.161 20 F CA -2.062 55.930 58.000 -0.014 0.000 1.198 20 F CB 1.785 40.740 39.000 -0.075 0.000 1.424 20 F HN -0.232 nan 8.300 nan 0.000 0.517 21 P HA -0.138 nan 4.420 nan 0.000 0.225 21 P C 1.914 179.297 177.300 0.138 0.000 1.148 21 P CA 0.856 64.035 63.100 0.133 0.000 0.779 21 P CB 0.437 32.181 31.700 0.075 0.000 0.780 22 I N 0.076 120.728 120.570 0.137 0.000 2.850 22 I HA -0.144 3.987 4.170 -0.065 0.000 0.266 22 I C 1.968 178.158 176.117 0.122 0.000 1.257 22 I CA 0.423 61.789 61.300 0.110 0.000 1.465 22 I CB -0.928 37.126 38.000 0.091 0.000 1.091 22 I HN -0.142 nan 8.210 nan 0.000 0.467 23 A N -0.068 122.854 122.820 0.171 0.000 2.032 23 A HA -0.221 4.060 4.320 -0.065 0.000 0.221 23 A C 2.029 179.685 177.584 0.119 0.000 1.165 23 A CA 1.557 53.701 52.037 0.178 0.000 0.645 23 A CB -0.525 18.643 19.000 0.280 0.000 0.807 23 A HN 0.514 nan 8.150 nan 0.000 0.453 24 K N 0.032 120.490 120.400 0.097 0.000 2.570 24 K HA 0.239 4.520 4.320 -0.065 0.000 0.210 24 K C 0.849 177.476 176.600 0.045 0.000 1.048 24 K CA 0.078 56.392 56.287 0.045 0.000 1.167 24 K CB 0.436 32.946 32.500 0.015 0.000 0.892 24 K HN 0.390 nan 8.250 nan 0.000 0.480 25 G N 0.912 109.749 108.800 0.062 0.000 2.611 25 G HA2 -0.025 3.896 3.960 -0.065 0.000 0.273 25 G HA3 -0.025 3.896 3.960 -0.065 0.000 0.273 25 G C 0.453 175.386 174.900 0.054 0.000 1.305 25 G CA -0.391 44.744 45.100 0.059 0.000 1.010 25 G HN 0.165 nan 8.290 nan 0.000 0.509 26 E N -0.715 119.518 120.200 0.056 0.000 2.478 26 E HA -0.010 4.301 4.350 -0.065 0.000 0.194 26 E C 1.033 177.681 176.600 0.079 0.000 1.045 26 E CA 0.275 56.709 56.400 0.056 0.000 0.868 26 E CB 0.311 30.041 29.700 0.049 0.000 0.885 26 E HN 0.610 nan 8.360 nan 0.000 0.505 27 R N 0.587 121.146 120.500 0.098 0.000 2.718 27 R HA 0.229 4.531 4.340 -0.065 0.000 0.307 27 R C -0.177 176.227 176.300 0.174 0.000 1.244 27 R CA -0.395 55.791 56.100 0.143 0.000 1.348 27 R CB 0.342 30.726 30.300 0.139 0.000 1.304 27 R HN -0.210 nan 8.270 nan 0.000 0.663 28 Q N 0.775 120.662 119.800 0.146 0.000 2.260 28 Q HA 0.429 4.730 4.340 -0.065 0.000 0.238 28 Q C -0.476 175.629 176.000 0.175 0.000 0.948 28 Q CA -0.261 55.631 55.803 0.149 0.000 0.895 28 Q CB 2.144 30.943 28.738 0.101 0.000 1.218 28 Q HN 0.361 nan 8.270 nan 0.000 0.470 29 S N 1.653 117.454 115.700 0.168 0.000 2.599 29 S HA 0.664 5.095 4.470 -0.065 0.000 0.294 29 S C -2.365 172.221 174.600 -0.023 0.000 1.094 29 S CA -1.101 57.147 58.200 0.080 0.000 0.931 29 S CB 2.149 65.416 63.200 0.112 0.000 1.093 29 S HN 0.442 nan 8.310 nan 0.000 0.488 30 P HA 0.556 nan 4.420 nan 0.000 0.297 30 P C -1.041 176.067 177.300 -0.319 0.000 1.307 30 P CA -0.478 62.292 63.100 -0.549 0.000 0.773 30 P CB 0.610 31.815 31.700 -0.826 0.000 1.265 31 V N -4.407 115.292 119.914 -0.358 0.000 3.159 31 V HA 0.556 4.637 4.120 -0.065 0.000 0.308 31 V C -0.928 175.068 176.094 -0.165 0.000 1.190 31 V CA -1.094 61.061 62.300 -0.242 0.000 1.037 31 V CB 1.509 33.103 31.823 -0.382 0.000 1.060 31 V HN 0.445 nan 8.190 nan 0.000 0.437 32 D N 1.149 121.458 120.400 -0.151 0.000 2.308 32 D HA 0.469 5.070 4.640 -0.065 0.000 0.251 32 D C -0.383 175.802 176.300 -0.191 0.000 1.127 32 D CA -0.172 53.749 54.000 -0.132 0.000 0.876 32 D CB 1.021 41.754 40.800 -0.111 0.000 1.176 32 D HN 0.654 nan 8.370 nan 0.000 0.446 33 I N 3.498 123.930 120.570 -0.231 0.000 2.291 33 I HA 0.120 4.251 4.170 -0.065 0.000 0.290 33 I C 0.101 176.015 176.117 -0.339 0.000 1.050 33 I CA -0.536 60.534 61.300 -0.382 0.000 1.245 33 I CB 0.926 38.526 38.000 -0.666 0.000 1.405 33 I HN 0.366 nan 8.210 nan 0.000 0.478 34 D N 5.483 125.738 120.400 -0.243 0.000 2.352 34 D HA 0.019 4.620 4.640 -0.065 0.000 0.245 34 D C 1.377 177.574 176.300 -0.172 0.000 1.224 34 D CA -0.085 53.822 54.000 -0.155 0.000 0.879 34 D CB 1.269 42.024 40.800 -0.075 0.000 1.057 34 D HN 0.650 nan 8.370 nan 0.000 0.491 35 T N 0.941 115.365 114.554 -0.217 0.000 3.035 35 T HA -0.109 4.202 4.350 -0.065 0.000 0.268 35 T C 1.242 175.820 174.700 -0.204 0.000 1.109 35 T CA 0.980 62.969 62.100 -0.184 0.000 1.119 35 T CB -0.317 68.471 68.868 -0.134 0.000 0.900 35 T HN 0.480 nan 8.240 nan 0.000 0.503 36 H N 1.002 120.085 119.070 0.022 0.000 2.553 36 H HA 0.207 4.724 4.556 -0.065 0.000 0.265 36 H C 2.000 177.334 175.328 0.010 0.000 0.964 36 H CA 1.111 57.173 56.048 0.023 0.000 1.156 36 H CB 0.391 30.161 29.762 0.013 0.000 1.411 36 H HN 0.580 nan 8.280 nan 0.000 0.558 37 T N -2.519 112.079 114.554 0.073 0.000 3.044 37 T HA 0.453 4.764 4.350 -0.065 0.000 0.260 37 T C 0.998 175.714 174.700 0.027 0.000 1.019 37 T CA -0.119 62.008 62.100 0.046 0.000 0.921 37 T CB 0.177 69.060 68.868 0.025 0.000 1.053 37 T HN 0.265 nan 8.240 nan 0.000 0.533 38 A N 1.808 124.641 122.820 0.021 0.000 2.462 38 A HA 0.569 4.850 4.320 -0.065 0.000 0.243 38 A C 0.325 177.944 177.584 0.058 0.000 1.076 38 A CA -0.369 51.697 52.037 0.049 0.000 0.773 38 A CB 0.278 19.341 19.000 0.105 0.000 1.010 38 A HN 0.149 nan 8.150 nan 0.000 0.493 39 K N 1.986 122.419 120.400 0.056 0.000 2.253 39 K HA 0.237 4.518 4.320 -0.065 0.000 0.277 39 K C -0.971 175.646 176.600 0.028 0.000 1.053 39 K CA -0.596 55.715 56.287 0.041 0.000 0.892 39 K CB 0.014 32.526 32.500 0.021 0.000 1.102 39 K HN 0.572 nan 8.250 nan 0.000 0.469 40 Y N 3.007 123.250 120.300 -0.094 0.000 2.620 40 Y HA 0.098 4.609 4.550 -0.065 0.000 0.330 40 Y C -0.278 175.569 175.900 -0.088 0.000 1.186 40 Y CA 0.114 58.128 58.100 -0.144 0.000 1.467 40 Y CB 0.499 38.872 38.460 -0.145 0.000 1.262 40 Y HN 0.552 nan 8.280 nan 0.000 0.550 41 D N 8.483 128.388 120.400 -0.826 0.000 2.440 41 D HA 0.322 4.923 4.640 -0.065 0.000 0.252 41 D C -2.298 173.512 176.300 -0.818 0.000 1.180 41 D CA -2.496 51.117 54.000 -0.644 0.000 0.894 41 D CB 1.774 42.407 40.800 -0.278 0.000 1.111 41 D HN 0.294 nan 8.370 nan 0.000 0.544 42 P HA -0.129 nan 4.420 nan 0.000 0.221 42 P C 1.305 178.482 177.300 -0.206 0.000 1.145 42 P CA 0.868 63.716 63.100 -0.419 0.000 0.795 42 P CB 0.157 31.745 31.700 -0.186 0.000 0.775 43 S N -1.465 114.124 115.700 -0.186 0.000 2.507 43 S HA -0.062 4.369 4.470 -0.065 0.000 0.235 43 S C 0.793 175.353 174.600 -0.068 0.000 0.988 43 S CA 0.316 58.459 58.200 -0.095 0.000 0.944 43 S CB -1.225 61.932 63.200 -0.072 0.000 0.762 43 S HN 0.055 nan 8.310 nan 0.000 0.526 44 L N 1.854 123.021 121.223 -0.094 0.000 2.380 44 L HA 0.354 4.655 4.340 -0.065 0.000 0.273 44 L C 0.304 177.188 176.870 0.024 0.000 1.138 44 L CA -0.495 54.337 54.840 -0.014 0.000 0.832 44 L CB 0.765 42.814 42.059 -0.017 0.000 1.124 44 L HN 0.087 nan 8.230 nan 0.000 0.454 45 K N 3.592 124.032 120.400 0.066 0.000 2.098 45 K HA 0.358 4.639 4.320 -0.065 0.000 0.257 45 K C -2.293 174.381 176.600 0.123 0.000 0.999 45 K CA -1.456 54.868 56.287 0.062 0.000 0.924 45 K CB 0.383 32.899 32.500 0.028 0.000 1.028 45 K HN 0.264 nan 8.250 nan 0.000 0.466 46 P HA -0.006 nan 4.420 nan 0.000 0.269 46 P C -0.621 176.712 177.300 0.054 0.000 1.215 46 P CA -0.056 63.108 63.100 0.106 0.000 0.780 46 P CB 0.431 32.155 31.700 0.040 0.000 0.898 47 L N 0.857 122.097 121.223 0.027 0.000 2.452 47 L HA 0.244 4.545 4.340 -0.065 0.000 0.267 47 L C 0.887 177.683 176.870 -0.123 0.000 1.188 47 L CA 0.240 55.000 54.840 -0.133 0.000 0.821 47 L CB 0.463 42.385 42.059 -0.228 0.000 1.102 47 L HN 0.352 nan 8.230 nan 0.000 0.470 48 S N 1.784 117.388 115.700 -0.160 0.000 2.669 48 S HA 0.481 4.912 4.470 -0.065 0.000 0.315 48 S C -0.722 173.744 174.600 -0.222 0.000 1.106 48 S CA -0.633 57.474 58.200 -0.155 0.000 1.107 48 S CB 0.763 63.894 63.200 -0.114 0.000 0.990 48 S HN 0.278 nan 8.310 nan 0.000 0.471 49 V N 5.127 124.876 119.914 -0.276 0.000 2.350 49 V HA 0.458 4.539 4.120 -0.065 0.000 0.276 49 V C -0.135 175.741 176.094 -0.364 0.000 1.028 49 V CA -0.597 61.431 62.300 -0.453 0.000 0.860 49 V CB 1.353 32.789 31.823 -0.644 0.000 0.990 49 V HN 0.872 nan 8.190 nan 0.000 0.453 50 S N 5.217 120.768 115.700 -0.249 0.000 2.516 50 S HA 0.441 4.872 4.470 -0.065 0.000 0.268 50 S C -0.253 174.415 174.600 0.113 0.000 1.251 50 S CA -0.433 57.719 58.200 -0.079 0.000 1.153 50 S CB 0.160 63.341 63.200 -0.032 0.000 1.009 50 S HN 0.643 nan 8.310 nan 0.000 0.479 51 Y N 0.860 121.138 120.300 -0.036 0.000 2.555 51 Y HA 0.176 4.688 4.550 -0.062 0.000 0.259 51 Y C 1.595 177.483 175.900 -0.019 0.000 1.179 51 Y CA -1.570 56.509 58.100 -0.035 0.000 1.230 51 Y CB -0.507 37.926 38.460 -0.044 0.000 1.146 51 Y HN 0.499 nan 8.280 nan 0.000 0.526 52 D N 0.191 120.664 120.400 0.122 0.000 2.133 52 D HA -0.167 4.434 4.640 -0.065 0.000 0.195 52 D C 1.252 177.589 176.300 0.063 0.000 0.997 52 D CA 1.480 55.520 54.000 0.067 0.000 0.840 52 D CB 0.386 41.208 40.800 0.036 0.000 0.947 52 D HN 0.138 nan 8.370 nan 0.000 0.452 53 Q N -0.023 119.818 119.800 0.069 0.000 2.211 53 Q HA 0.345 4.646 4.340 -0.065 0.000 0.231 53 Q C -0.231 175.815 176.000 0.076 0.000 0.865 53 Q CA -0.189 55.650 55.803 0.060 0.000 0.997 53 Q CB 0.663 29.429 28.738 0.048 0.000 1.101 53 Q HN 0.243 nan 8.270 nan 0.000 0.468 54 A N 1.120 123.991 122.820 0.086 0.000 2.540 54 A HA 0.234 4.515 4.320 -0.065 0.000 0.239 54 A C 0.116 177.823 177.584 0.205 0.000 1.061 54 A CA 0.479 52.589 52.037 0.121 0.000 0.758 54 A CB 0.257 19.292 19.000 0.058 0.000 0.991 54 A HN 0.109 nan 8.150 nan 0.000 0.502 55 T N 2.653 117.376 114.554 0.282 0.000 2.963 55 T HA 0.420 4.731 4.350 -0.065 0.000 0.343 55 T C 0.302 175.118 174.700 0.193 0.000 1.146 55 T CA -0.010 62.212 62.100 0.204 0.000 1.016 55 T CB 0.195 69.139 68.868 0.128 0.000 1.046 55 T HN 0.927 nan 8.240 nan 0.000 0.496 56 S N 3.361 119.078 115.700 0.029 0.000 2.580 56 S HA 0.469 4.901 4.470 -0.065 0.000 0.274 56 S C 0.971 175.447 174.600 -0.206 0.000 1.329 56 S CA -0.786 57.159 58.200 -0.424 0.000 1.036 56 S CB 0.856 63.803 63.200 -0.422 0.000 0.919 56 S HN 0.568 nan 8.310 nan 0.000 0.515 57 L N 0.573 121.664 121.223 -0.220 0.000 2.515 57 L HA 0.488 4.789 4.340 -0.065 0.000 0.202 57 L C 1.236 178.080 176.870 -0.042 0.000 1.056 57 L CA 0.044 54.828 54.840 -0.092 0.000 0.847 57 L CB 0.076 42.094 42.059 -0.068 0.000 1.131 57 L HN 0.716 nan 8.230 nan 0.000 0.484 58 R N -0.217 120.249 120.500 -0.057 0.000 2.692 58 R HA 0.554 4.855 4.340 -0.065 0.000 0.269 58 R C -2.047 174.195 176.300 -0.096 0.000 1.030 58 R CA -0.562 55.523 56.100 -0.026 0.000 0.882 58 R CB 2.731 32.999 30.300 -0.054 0.000 1.250 58 R HN 0.007 nan 8.270 nan 0.000 0.465 59 I N 3.489 123.973 120.570 -0.144 0.000 2.608 59 I HA 0.526 4.657 4.170 -0.065 0.000 0.295 59 I C -1.792 174.226 176.117 -0.166 0.000 1.049 59 I CA -1.131 60.001 61.300 -0.279 0.000 1.063 59 I CB 1.830 39.467 38.000 -0.606 0.000 1.248 59 I HN 0.605 nan 8.210 nan 0.000 0.424 60 L N 7.480 128.642 121.223 -0.102 0.000 2.401 60 L HA 0.562 4.864 4.340 -0.065 0.000 0.266 60 L C -1.400 175.475 176.870 0.009 0.000 0.991 60 L CA -0.295 54.514 54.840 -0.052 0.000 0.818 60 L CB 1.829 43.861 42.059 -0.045 0.000 1.321 60 L HN 0.622 nan 8.230 nan 0.000 0.413 61 N N 2.453 121.152 118.700 -0.002 0.000 2.457 61 N HA 0.220 4.921 4.740 -0.065 0.000 0.250 61 N C -0.311 175.200 175.510 0.003 0.000 0.982 61 N CA -0.256 52.816 53.050 0.036 0.000 0.941 61 N CB 0.794 39.288 38.487 0.012 0.000 1.120 61 N HN 0.784 nan 8.380 nan 0.000 0.505 62 N N 2.962 121.670 118.700 0.014 0.000 2.230 62 N HA 0.174 4.875 4.740 -0.065 0.000 0.202 62 N C 1.014 176.421 175.510 -0.172 0.000 1.119 62 N CA 0.325 53.357 53.050 -0.030 0.000 0.851 62 N CB 0.187 38.697 38.487 0.037 0.000 0.990 62 N HN 0.653 nan 8.380 nan 0.000 0.497 63 G N -0.363 108.332 108.800 -0.175 0.000 2.213 63 G HA2 -0.315 3.606 3.960 -0.065 0.000 0.236 63 G HA3 -0.315 3.606 3.960 -0.065 0.000 0.236 63 G C 0.566 175.219 174.900 -0.412 0.000 0.991 63 G CA 0.531 45.423 45.100 -0.347 0.000 0.629 63 G HN 0.608 nan 8.290 nan 0.000 0.517 64 H N -0.309 118.841 119.070 0.133 0.000 3.067 64 H HA 0.705 5.258 4.556 -0.006 0.000 0.241 64 H C 1.127 176.583 175.328 0.213 0.000 0.961 64 H CA 0.919 57.123 56.048 0.260 0.000 1.123 64 H CB 0.861 30.740 29.762 0.194 0.000 1.448 64 H HN 0.984 nan 8.280 nan 0.000 0.457 65 A N 0.538 123.480 122.820 0.202 0.000 2.515 65 A HA 0.544 4.825 4.320 -0.065 0.000 0.299 65 A C -1.784 175.905 177.584 0.175 0.000 1.179 65 A CA -0.844 51.261 52.037 0.113 0.000 0.656 65 A CB 0.515 19.479 19.000 -0.061 0.000 1.306 65 A HN 0.187 nan 8.150 nan 0.000 0.459 66 F N -0.054 119.995 119.950 0.166 0.000 2.495 66 F HA 0.824 5.300 4.527 -0.085 0.000 0.327 66 F C -0.571 175.240 175.800 0.018 0.000 1.103 66 F CA -1.208 56.804 58.000 0.019 0.000 0.949 66 F CB 1.250 40.193 39.000 -0.096 0.000 1.142 66 F HN 0.279 nan 8.300 nan 0.000 0.457 67 N N 1.957 120.694 118.700 0.061 0.000 2.372 67 N HA 0.480 5.181 4.740 -0.065 0.000 0.291 67 N C -1.249 174.161 175.510 -0.165 0.000 1.024 67 N CA -0.669 52.352 53.050 -0.049 0.000 0.873 67 N CB 2.358 40.821 38.487 -0.040 0.000 1.206 67 N HN 0.538 nan 8.380 nan 0.000 0.486 68 V N 2.186 121.849 119.914 -0.418 0.000 2.383 68 V HA 0.241 4.322 4.120 -0.065 0.000 0.275 68 V C 0.297 176.142 176.094 -0.414 0.000 1.036 68 V CA -0.516 61.431 62.300 -0.588 0.000 0.889 68 V CB 0.664 31.805 31.823 -1.138 0.000 0.985 68 V HN 0.530 nan 8.190 nan 0.000 0.459 69 E N 4.129 124.135 120.200 -0.324 0.000 2.204 69 E HA 0.600 4.911 4.350 -0.065 0.000 0.276 69 E C -1.367 175.044 176.600 -0.315 0.000 0.974 69 E CA -0.409 55.885 56.400 -0.177 0.000 0.815 69 E CB 1.950 31.583 29.700 -0.111 0.000 1.119 69 E HN 0.486 nan 8.360 nan 0.000 0.393 70 F N 0.605 120.550 119.950 -0.009 0.000 2.556 70 F HA 0.167 4.656 4.527 -0.063 0.000 0.327 70 F C 0.321 176.144 175.800 0.038 0.000 1.059 70 F CA -1.058 56.956 58.000 0.024 0.000 0.953 70 F CB 1.281 40.291 39.000 0.016 0.000 1.227 70 F HN 0.316 nan 8.300 nan 0.000 0.478 71 D N 1.476 122.008 120.400 0.220 0.000 2.358 71 D HA 0.081 4.682 4.640 -0.065 0.000 0.258 71 D C -0.166 176.249 176.300 0.191 0.000 1.223 71 D CA -0.078 54.019 54.000 0.162 0.000 0.886 71 D CB 0.481 41.351 40.800 0.118 0.000 1.120 71 D HN 0.530 nan 8.370 nan 0.000 0.482 72 D N 1.059 121.584 120.400 0.209 0.000 2.670 72 D HA -0.027 4.574 4.640 -0.065 0.000 0.255 72 D C 0.642 177.095 176.300 0.256 0.000 1.286 72 D CA -0.260 53.887 54.000 0.246 0.000 0.830 72 D CB -0.402 40.654 40.800 0.426 0.000 1.065 72 D HN 0.190 nan 8.370 nan 0.000 0.486 73 S N -1.139 114.667 115.700 0.177 0.000 2.562 73 S HA 0.088 4.519 4.470 -0.065 0.000 0.221 73 S C 0.672 175.341 174.600 0.114 0.000 0.975 73 S CA -0.014 58.279 58.200 0.155 0.000 0.918 73 S CB 0.035 63.301 63.200 0.110 0.000 0.772 73 S HN 0.294 nan 8.310 nan 0.000 0.531 74 Q N -0.157 119.695 119.800 0.086 0.000 2.565 74 Q HA 0.340 4.642 4.340 -0.065 0.000 0.294 74 Q C -1.879 174.130 176.000 0.014 0.000 1.005 74 Q CA -0.934 54.896 55.803 0.046 0.000 0.771 74 Q CB 0.999 29.762 28.738 0.042 0.000 1.486 74 Q HN -0.004 nan 8.270 nan 0.000 0.422 75 D N 1.462 121.856 120.400 -0.011 0.000 2.671 75 D HA 0.066 4.667 4.640 -0.065 0.000 0.228 75 D C 0.177 176.477 176.300 -0.000 0.000 1.102 75 D CA 0.512 54.494 54.000 -0.030 0.000 1.044 75 D CB 0.339 41.114 40.800 -0.042 0.000 1.113 75 D HN 0.298 nan 8.370 nan 0.000 0.480 76 K N 0.225 120.636 120.400 0.017 0.000 2.099 76 K HA 0.177 4.458 4.320 -0.065 0.000 0.203 76 K C 0.690 177.320 176.600 0.051 0.000 1.047 76 K CA 0.478 56.788 56.287 0.038 0.000 0.963 76 K CB 0.530 33.064 32.500 0.057 0.000 0.759 76 K HN 0.134 nan 8.250 nan 0.000 0.451 77 A N 1.625 124.469 122.820 0.040 0.000 2.363 77 A HA 0.496 4.777 4.320 -0.065 0.000 0.296 77 A C -0.696 176.974 177.584 0.143 0.000 1.237 77 A CA -0.684 51.410 52.037 0.095 0.000 0.773 77 A CB 0.755 19.681 19.000 -0.122 0.000 1.153 77 A HN 0.033 nan 8.150 nan 0.000 0.473 78 V N 0.536 120.564 119.914 0.190 0.000 3.040 78 V HA 0.901 4.982 4.120 -0.065 0.000 0.312 78 V C -1.100 175.027 176.094 0.055 0.000 1.115 78 V CA -1.025 61.345 62.300 0.117 0.000 0.998 78 V CB 1.716 33.545 31.823 0.009 0.000 1.042 78 V HN 0.965 nan 8.190 nan 0.000 0.433 79 L N 2.712 123.914 121.223 -0.034 0.000 2.341 79 L HA 0.838 5.139 4.340 -0.065 0.000 0.278 79 L C -0.302 176.472 176.870 -0.160 0.000 1.005 79 L CA 0.066 54.764 54.840 -0.237 0.000 0.818 79 L CB 1.358 43.045 42.059 -0.621 0.000 1.259 79 L HN 0.970 nan 8.230 nan 0.000 0.418 80 K N 2.880 123.176 120.400 -0.174 0.000 2.469 80 K HA 0.863 5.145 4.320 -0.065 0.000 0.268 80 K C -0.287 176.222 176.600 -0.151 0.000 1.027 80 K CA -0.639 55.578 56.287 -0.116 0.000 0.893 80 K CB 1.707 34.165 32.500 -0.070 0.000 1.460 80 K HN 0.903 nan 8.250 nan 0.000 0.449 81 G N 0.049 108.785 108.800 -0.106 0.000 2.553 81 G HA2 0.064 3.985 3.960 -0.065 0.000 0.242 81 G HA3 0.064 3.985 3.960 -0.065 0.000 0.242 81 G C 0.502 175.327 174.900 -0.125 0.000 1.277 81 G CA 0.082 45.127 45.100 -0.091 0.000 0.910 81 G HN 1.344 nan 8.290 nan 0.000 0.576 82 G N -0.633 108.121 108.800 -0.076 0.000 2.611 82 G HA2 -0.060 3.861 3.960 -0.065 0.000 0.301 82 G HA3 -0.060 3.861 3.960 -0.065 0.000 0.301 82 G C -0.430 174.467 174.900 -0.005 0.000 1.233 82 G CA 1.774 46.846 45.100 -0.047 0.000 0.993 82 G HN 1.572 nan 8.290 nan 0.000 0.553 83 P HA 0.285 nan 4.420 nan 0.000 0.257 83 P C 0.641 177.908 177.300 -0.055 0.000 1.281 83 P CA 0.190 63.285 63.100 -0.010 0.000 0.826 83 P CB -0.008 31.702 31.700 0.017 0.000 1.237 84 L N -0.011 121.145 121.223 -0.112 0.000 2.399 84 L HA 0.384 4.686 4.340 -0.065 0.000 0.266 84 L C 0.320 177.196 176.870 0.009 0.000 1.114 84 L CA -0.475 54.306 54.840 -0.098 0.000 0.804 84 L CB 0.308 42.211 42.059 -0.259 0.000 1.146 84 L HN -0.281 nan 8.230 nan 0.000 0.451 85 D N 1.105 121.560 120.400 0.092 0.000 2.349 85 D HA 0.561 5.162 4.640 -0.065 0.000 0.232 85 D C 0.308 176.678 176.300 0.116 0.000 1.071 85 D CA 0.822 54.870 54.000 0.080 0.000 0.832 85 D CB 1.475 42.310 40.800 0.059 0.000 1.086 85 D HN 0.755 nan 8.370 nan 0.000 0.504 86 G N 2.181 111.011 108.800 0.050 0.000 2.698 86 G HA2 -0.152 3.769 3.960 -0.065 0.000 0.225 86 G HA3 -0.152 3.769 3.960 -0.065 0.000 0.225 86 G C -0.471 174.468 174.900 0.064 0.000 1.345 86 G CA -0.653 44.450 45.100 0.004 0.000 0.871 86 G HN 0.482 nan 8.290 nan 0.000 0.540 87 T N 0.875 115.401 114.554 -0.047 0.000 2.771 87 T HA 0.607 4.918 4.350 -0.065 0.000 0.281 87 T C -1.038 173.569 174.700 -0.155 0.000 0.982 87 T CA 0.041 62.116 62.100 -0.042 0.000 0.978 87 T CB 1.157 69.962 68.868 -0.106 0.000 0.930 87 T HN 0.501 nan 8.240 nan 0.000 0.447 88 Y N 1.795 121.987 120.300 -0.180 0.000 2.328 88 Y HA 0.460 4.970 4.550 -0.066 0.000 0.336 88 Y C 0.782 176.569 175.900 -0.188 0.000 0.960 88 Y CA -1.091 56.894 58.100 -0.192 0.000 1.134 88 Y CB 1.196 39.579 38.460 -0.127 0.000 1.166 88 Y HN 0.367 nan 8.280 nan 0.000 0.464 89 R N 2.445 122.747 120.500 -0.330 0.000 2.357 89 R HA 0.359 4.660 4.340 -0.065 0.000 0.296 89 R C -0.863 175.360 176.300 -0.128 0.000 1.052 89 R CA -1.094 54.818 56.100 -0.314 0.000 0.988 89 R CB 1.039 30.907 30.300 -0.721 0.000 1.025 89 R HN 0.562 nan 8.270 nan 0.000 0.469 90 L N 4.347 125.544 121.223 -0.044 0.000 2.410 90 L HA 0.086 4.387 4.340 -0.065 0.000 0.273 90 L C 0.492 177.308 176.870 -0.089 0.000 1.144 90 L CA 0.903 55.579 54.840 -0.273 0.000 0.863 90 L CB 0.571 42.322 42.059 -0.514 0.000 1.140 90 L HN 0.791 nan 8.230 nan 0.000 0.463 91 I N 2.353 122.935 120.570 0.019 0.000 4.124 91 I HA 0.198 4.329 4.170 -0.065 0.000 0.311 91 I C -0.418 175.811 176.117 0.188 0.000 1.259 91 I CA -0.020 61.391 61.300 0.183 0.000 1.315 91 I CB 0.317 38.468 38.000 0.251 0.000 1.223 91 I HN 0.879 nan 8.210 nan 0.000 0.441 92 Q N 0.543 120.420 119.800 0.128 0.000 2.578 92 Q HA 0.403 4.704 4.340 -0.065 0.000 0.284 92 Q C -1.285 174.829 176.000 0.190 0.000 0.960 92 Q CA -0.816 55.099 55.803 0.187 0.000 0.809 92 Q CB 1.446 30.223 28.738 0.065 0.000 1.462 92 Q HN 0.158 nan 8.270 nan 0.000 0.392 93 F N -1.217 118.835 119.950 0.170 0.000 2.593 93 F HA 0.919 5.411 4.527 -0.058 0.000 0.320 93 F C -0.662 175.120 175.800 -0.031 0.000 1.060 93 F CA -0.661 57.329 58.000 -0.017 0.000 0.940 93 F CB 1.875 40.834 39.000 -0.068 0.000 1.268 93 F HN 0.866 nan 8.300 nan 0.000 0.475 94 H N -0.856 118.271 119.070 0.094 0.000 2.960 94 H HA 0.618 5.138 4.556 -0.059 0.000 0.323 94 H C -2.270 172.892 175.328 -0.276 0.000 1.326 94 H CA -1.133 54.835 56.048 -0.134 0.000 1.124 94 H CB 1.706 31.388 29.762 -0.134 0.000 1.853 94 H HN 0.646 nan 8.280 nan 0.000 0.536 95 F N -0.122 119.771 119.950 -0.094 0.000 2.598 95 F HA 0.469 4.953 4.527 -0.072 0.000 0.327 95 F C 0.259 176.095 175.800 0.060 0.000 1.057 95 F CA -0.685 57.359 58.000 0.074 0.000 0.957 95 F CB 1.782 40.905 39.000 0.205 0.000 1.278 95 F HN 0.407 nan 8.300 nan 0.000 0.484 96 H N 0.035 119.423 119.070 0.530 0.000 2.538 96 H HA 0.406 4.926 4.556 -0.059 0.000 0.353 96 H C -1.407 174.258 175.328 0.562 0.000 1.109 96 H CA -0.887 55.369 56.048 0.347 0.000 1.192 96 H CB 2.147 32.063 29.762 0.257 0.000 1.555 96 H HN 0.824 nan 8.280 nan 0.000 0.518 97 W N 1.170 122.726 121.300 0.427 0.000 3.018 97 W HA 0.657 5.267 4.660 -0.082 0.000 0.352 97 W C -0.930 175.821 176.519 0.387 0.000 1.230 97 W CA -1.370 56.198 57.345 0.372 0.000 1.162 97 W CB 0.523 30.229 29.460 0.410 0.000 1.483 97 W HN 0.701 nan 8.180 nan 0.000 0.584 98 G N -0.188 108.925 108.800 0.521 0.000 2.552 98 G HA2 0.427 4.348 3.960 -0.065 0.000 0.324 98 G HA3 0.427 4.348 3.960 -0.065 0.000 0.324 98 G C 0.241 175.377 174.900 0.395 0.000 1.217 98 G CA -0.430 44.921 45.100 0.419 0.000 0.989 98 G HN 0.922 nan 8.290 nan 0.000 0.490 99 S N -1.173 114.713 115.700 0.311 0.000 2.527 99 S HA 0.261 4.692 4.470 -0.065 0.000 0.222 99 S C 0.600 175.310 174.600 0.183 0.000 0.985 99 S CA 0.147 58.490 58.200 0.237 0.000 0.921 99 S CB -0.239 63.076 63.200 0.192 0.000 0.772 99 S HN 0.294 nan 8.310 nan 0.000 0.529 100 L N 0.758 122.084 121.223 0.171 0.000 2.393 100 L HA 0.460 4.761 4.340 -0.065 0.000 0.260 100 L C -0.175 176.751 176.870 0.094 0.000 1.002 100 L CA -0.799 54.109 54.840 0.113 0.000 0.818 100 L CB 1.796 43.912 42.059 0.094 0.000 1.369 100 L HN -0.195 nan 8.230 nan 0.000 0.412 101 D N 1.259 121.694 120.400 0.058 0.000 2.309 101 D HA -0.078 4.523 4.640 -0.065 0.000 0.212 101 D C 1.650 177.959 176.300 0.015 0.000 0.968 101 D CA 1.179 55.203 54.000 0.041 0.000 0.882 101 D CB 0.117 40.929 40.800 0.021 0.000 0.918 101 D HN 0.796 nan 8.370 nan 0.000 0.503 102 G N 0.016 108.818 108.800 0.002 0.000 3.026 102 G HA2 0.003 3.924 3.960 -0.065 0.000 0.208 102 G HA3 0.003 3.924 3.960 -0.065 0.000 0.208 102 G C 0.461 175.313 174.900 -0.080 0.000 1.169 102 G CA -0.048 45.026 45.100 -0.044 0.000 0.788 102 G HN 0.353 nan 8.290 nan 0.000 0.533 103 Q N -3.347 116.417 119.800 -0.060 0.000 2.630 103 Q HA 0.584 4.885 4.340 -0.065 0.000 0.295 103 Q C 0.092 175.985 176.000 -0.180 0.000 0.944 103 Q CA -0.450 55.234 55.803 -0.198 0.000 0.766 103 Q CB 1.363 30.015 28.738 -0.143 0.000 1.471 103 Q HN 0.423 nan 8.270 nan 0.000 0.416 104 G N 0.529 109.003 108.800 -0.542 0.000 3.211 104 G HA2 -0.167 3.754 3.960 -0.065 0.000 0.202 104 G HA3 -0.167 3.754 3.960 -0.065 0.000 0.202 104 G C 0.089 174.896 174.900 -0.155 0.000 1.035 104 G CA 0.106 45.064 45.100 -0.237 0.000 0.846 104 G HN 1.159 nan 8.290 nan 0.000 0.464 105 S N 0.405 116.046 115.700 -0.100 0.000 2.614 105 S HA 0.614 5.045 4.470 -0.065 0.000 0.265 105 S C 0.833 175.437 174.600 0.007 0.000 1.303 105 S CA 0.600 58.882 58.200 0.137 0.000 1.000 105 S CB 2.020 65.449 63.200 0.382 0.000 0.935 105 S HN 0.361 nan 8.310 nan 0.000 0.551 106 E N 0.349 120.643 120.200 0.157 0.000 2.094 106 E HA 0.053 4.364 4.350 -0.065 0.000 0.193 106 E C -0.098 176.481 176.600 -0.035 0.000 0.950 106 E CA 0.351 56.785 56.400 0.057 0.000 0.842 106 E CB -0.213 29.482 29.700 -0.007 0.000 0.816 106 E HN 0.757 nan 8.360 nan 0.000 0.465 107 H N 0.830 120.001 119.070 0.167 0.000 2.690 107 H HA 0.108 4.625 4.556 -0.065 0.000 0.365 107 H C 0.157 175.609 175.328 0.207 0.000 1.142 107 H CA 0.583 56.730 56.048 0.166 0.000 1.417 107 H CB 0.817 30.716 29.762 0.230 0.000 1.446 107 H HN 0.044 nan 8.280 nan 0.000 0.599 108 T N -1.205 113.442 114.554 0.155 0.000 2.916 108 T HA 0.629 4.941 4.350 -0.065 0.000 0.292 108 T C -0.861 173.799 174.700 -0.067 0.000 1.064 108 T CA -1.029 61.065 62.100 -0.009 0.000 1.011 108 T CB 1.268 70.085 68.868 -0.086 0.000 1.152 108 T HN 0.275 nan 8.240 nan 0.000 0.510 109 V N 2.147 121.972 119.914 -0.149 0.000 2.376 109 V HA 0.356 4.437 4.120 -0.065 0.000 0.287 109 V C -0.588 175.416 176.094 -0.150 0.000 1.015 109 V CA -0.696 61.495 62.300 -0.182 0.000 0.834 109 V CB 0.845 32.595 31.823 -0.122 0.000 1.001 109 V HN 1.108 nan 8.190 nan 0.000 0.428 110 D N 4.809 125.119 120.400 -0.149 0.000 2.686 110 D HA -0.181 4.420 4.640 -0.065 0.000 0.235 110 D C 1.054 177.300 176.300 -0.090 0.000 1.160 110 D CA 0.906 54.850 54.000 -0.094 0.000 0.645 110 D CB -0.436 40.330 40.800 -0.057 0.000 1.039 110 D HN 0.829 nan 8.370 nan 0.000 0.423 111 K N -2.648 117.690 120.400 -0.104 0.000 3.426 111 K HA -0.275 4.006 4.320 -0.065 0.000 0.315 111 K C 0.559 177.076 176.600 -0.137 0.000 1.293 111 K CA 1.210 57.435 56.287 -0.103 0.000 0.955 111 K CB -1.233 31.222 32.500 -0.075 0.000 1.238 111 K HN 0.568 nan 8.250 nan 0.000 0.441 112 K N 2.259 122.554 120.400 -0.176 0.000 2.339 112 K HA 0.117 4.398 4.320 -0.065 0.000 0.286 112 K C -0.267 176.132 176.600 -0.334 0.000 1.050 112 K CA 0.104 56.230 56.287 -0.268 0.000 0.956 112 K CB 0.537 32.840 32.500 -0.329 0.000 0.990 112 K HN -0.014 nan 8.250 nan 0.000 0.475 113 K N 3.221 123.414 120.400 -0.344 0.000 2.130 113 K HA 0.201 4.482 4.320 -0.065 0.000 0.268 113 K C -0.885 175.466 176.600 -0.415 0.000 0.983 113 K CA -0.570 55.528 56.287 -0.315 0.000 0.893 113 K CB 0.898 33.224 32.500 -0.289 0.000 1.066 113 K HN 0.397 nan 8.250 nan 0.000 0.450 114 Y N -0.374 119.817 120.300 -0.182 0.000 2.545 114 Y HA 0.246 4.756 4.550 -0.066 0.000 0.324 114 Y C 1.232 177.127 175.900 -0.008 0.000 1.220 114 Y CA -0.337 57.715 58.100 -0.080 0.000 1.290 114 Y CB 1.281 39.735 38.460 -0.011 0.000 1.355 114 Y HN 0.717 nan 8.280 nan 0.000 0.516 115 A N 0.616 123.574 122.820 0.230 0.000 2.066 115 A HA 0.447 4.729 4.320 -0.065 0.000 0.218 115 A C 0.659 178.395 177.584 0.253 0.000 1.157 115 A CA 1.415 53.553 52.037 0.167 0.000 0.670 115 A CB -0.483 18.592 19.000 0.126 0.000 0.804 115 A HN 0.732 nan 8.150 nan 0.000 0.453 116 A N -1.519 121.502 122.820 0.336 0.000 2.566 116 A HA 0.649 4.931 4.320 -0.065 0.000 0.290 116 A C -1.091 176.772 177.584 0.464 0.000 1.071 116 A CA -0.291 52.015 52.037 0.448 0.000 0.658 116 A CB 0.664 19.967 19.000 0.506 0.000 1.285 116 A HN 0.202 nan 8.150 nan 0.000 0.427 117 E N 0.119 120.608 120.200 0.481 0.000 2.290 117 E HA 0.517 4.828 4.350 -0.065 0.000 0.274 117 E C -1.925 174.795 176.600 0.201 0.000 0.889 117 E CA -0.684 55.909 56.400 0.321 0.000 0.760 117 E CB 1.747 31.605 29.700 0.263 0.000 1.206 117 E HN 0.738 nan 8.360 nan 0.000 0.419 118 L N 4.723 125.985 121.223 0.064 0.000 2.292 118 L HA 0.374 4.675 4.340 -0.065 0.000 0.284 118 L C -1.363 175.458 176.870 -0.081 0.000 1.065 118 L CA 0.011 54.689 54.840 -0.270 0.000 0.806 118 L CB 0.775 42.659 42.059 -0.293 0.000 1.175 118 L HN 0.621 nan 8.230 nan 0.000 0.431 119 H N 5.716 124.642 119.070 -0.240 0.000 2.587 119 H HA 0.443 4.960 4.556 -0.066 0.000 0.325 119 H C -1.015 174.191 175.328 -0.205 0.000 1.012 119 H CA -0.874 55.082 56.048 -0.154 0.000 1.213 119 H CB 1.294 30.948 29.762 -0.180 0.000 1.431 119 H HN 0.490 nan 8.280 nan 0.000 0.492 120 L N 4.706 125.965 121.223 0.059 0.000 2.262 120 L HA 0.257 4.558 4.340 -0.065 0.000 0.288 120 L C -0.413 176.434 176.870 -0.038 0.000 1.035 120 L CA -0.680 54.173 54.840 0.021 0.000 0.820 120 L CB 1.136 43.249 42.059 0.089 0.000 1.204 120 L HN 0.360 nan 8.230 nan 0.000 0.424 121 V N 2.924 122.779 119.914 -0.099 0.000 2.383 121 V HA 0.352 4.433 4.120 -0.065 0.000 0.275 121 V C -0.437 175.591 176.094 -0.110 0.000 1.036 121 V CA -0.603 61.699 62.300 0.003 0.000 0.889 121 V CB 0.760 32.672 31.823 0.149 0.000 0.985 121 V HN 0.631 nan 8.190 nan 0.000 0.459 122 H N 3.518 122.692 119.070 0.173 0.000 2.690 122 H HA 0.679 5.198 4.556 -0.062 0.000 0.368 122 H C -0.726 174.847 175.328 0.409 0.000 1.150 122 H CA -0.730 55.447 56.048 0.215 0.000 1.174 122 H CB 1.627 31.463 29.762 0.125 0.000 1.684 122 H HN 0.779 nan 8.280 nan 0.000 0.538 123 W N 1.012 122.543 121.300 0.386 0.000 2.844 123 W HA 0.428 5.049 4.660 -0.065 0.000 0.340 123 W C -0.834 175.674 176.519 -0.019 0.000 1.093 123 W CA -0.908 56.588 57.345 0.251 0.000 1.212 123 W CB 1.088 30.705 29.460 0.261 0.000 1.422 123 W HN 0.456 nan 8.180 nan 0.000 0.515 124 N N 2.226 120.876 118.700 -0.084 0.000 2.431 124 N HA -0.020 4.681 4.740 -0.065 0.000 0.265 124 N C 1.347 176.736 175.510 -0.200 0.000 1.184 124 N CA 0.638 53.285 53.050 -0.671 0.000 0.943 124 N CB 1.197 39.310 38.487 -0.624 0.000 1.080 124 N HN 0.499 nan 8.380 nan 0.000 0.477 125 T N 0.889 115.187 114.554 -0.427 0.000 3.155 125 T HA -0.159 4.152 4.350 -0.065 0.000 0.264 125 T C 1.432 176.080 174.700 -0.087 0.000 1.160 125 T CA 1.040 62.987 62.100 -0.255 0.000 1.075 125 T CB -0.112 68.553 68.868 -0.337 0.000 0.921 125 T HN 0.689 nan 8.240 nan 0.000 0.533 126 K N -0.028 120.217 120.400 -0.257 0.000 2.366 126 K HA -0.028 4.253 4.320 -0.065 0.000 0.198 126 K C 0.813 177.245 176.600 -0.280 0.000 1.044 126 K CA 0.611 56.699 56.287 -0.332 0.000 0.973 126 K CB -0.228 31.949 32.500 -0.539 0.000 0.767 126 K HN 0.412 nan 8.250 nan 0.000 0.475 127 Y N 0.043 120.402 120.300 0.099 0.000 2.485 127 Y HA 0.311 4.822 4.550 -0.065 0.000 0.260 127 Y C 1.646 177.602 175.900 0.093 0.000 1.173 127 Y CA -0.049 58.093 58.100 0.071 0.000 1.252 127 Y CB 0.795 39.272 38.460 0.029 0.000 1.123 127 Y HN 0.346 nan 8.280 nan 0.000 0.524 128 G N 0.662 109.661 108.800 0.331 0.000 2.458 128 G HA2 -0.342 3.579 3.960 -0.065 0.000 0.237 128 G HA3 -0.342 3.579 3.960 -0.065 0.000 0.237 128 G C -0.066 174.915 174.900 0.135 0.000 1.113 128 G CA 0.693 45.946 45.100 0.254 0.000 0.655 128 G HN 0.520 nan 8.290 nan 0.000 0.513 129 D N -2.203 118.062 120.400 -0.224 0.000 2.615 129 D HA 0.552 5.153 4.640 -0.065 0.000 0.267 129 D C 0.524 176.228 176.300 -0.993 0.000 1.236 129 D CA -0.305 53.225 54.000 -0.784 0.000 0.839 129 D CB -0.043 40.557 40.800 -0.333 0.000 1.380 129 D HN 0.243 nan 8.370 nan 0.000 0.433 130 F N 1.030 120.163 119.950 -1.363 0.000 2.095 130 F HA 0.049 4.539 4.527 -0.061 0.000 0.298 130 F C 2.193 177.747 175.800 -0.411 0.000 1.104 130 F CA 2.497 59.933 58.000 -0.941 0.000 1.232 130 F CB -0.479 38.084 39.000 -0.729 0.000 0.987 130 F HN 0.531 nan 8.300 nan 0.000 0.475 131 G N 0.536 109.193 108.800 -0.238 0.000 2.469 131 G HA2 -0.268 3.653 3.960 -0.065 0.000 0.219 131 G HA3 -0.268 3.653 3.960 -0.065 0.000 0.219 131 G C 1.765 176.509 174.900 -0.260 0.000 1.150 131 G CA 0.907 45.890 45.100 -0.195 0.000 0.763 131 G HN 0.212 nan 8.290 nan 0.000 0.561 132 K N 0.851 121.107 120.400 -0.240 0.000 2.062 132 K HA 0.153 4.434 4.320 -0.065 0.000 0.205 132 K C 2.898 179.307 176.600 -0.319 0.000 1.051 132 K CA 1.052 57.213 56.287 -0.211 0.000 0.941 132 K CB -0.837 31.605 32.500 -0.097 0.000 0.719 132 K HN 0.258 nan 8.250 nan 0.000 0.440 133 A N 1.628 124.266 122.820 -0.303 0.000 1.908 133 A HA -0.140 4.141 4.320 -0.065 0.000 0.218 133 A C 2.270 179.621 177.584 -0.388 0.000 1.181 133 A CA 2.049 53.920 52.037 -0.277 0.000 0.627 133 A CB -0.867 18.134 19.000 0.001 0.000 0.818 133 A HN 0.168 nan 8.150 nan 0.000 0.445 134 V N -2.681 116.931 119.914 -0.504 0.000 3.241 134 V HA -0.133 3.948 4.120 -0.065 0.000 0.269 134 V C 1.448 177.377 176.094 -0.274 0.000 1.151 134 V CA 1.844 63.897 62.300 -0.412 0.000 1.158 134 V CB -1.054 30.485 31.823 -0.474 0.000 0.764 134 V HN 0.620 nan 8.190 nan 0.000 0.508 135 Q N 0.187 119.814 119.800 -0.287 0.000 2.280 135 Q HA 0.247 4.548 4.340 -0.065 0.000 0.202 135 Q C -0.052 175.798 176.000 -0.251 0.000 0.903 135 Q CA 0.062 55.731 55.803 -0.223 0.000 0.948 135 Q CB 0.318 28.937 28.738 -0.199 0.000 1.058 135 Q HN 0.650 nan 8.270 nan 0.000 0.493 136 Q N -0.025 119.588 119.800 -0.311 0.000 2.377 136 Q HA 0.229 4.530 4.340 -0.065 0.000 0.271 136 Q C -2.020 173.899 176.000 -0.134 0.000 1.077 136 Q CA -2.148 53.472 55.803 -0.306 0.000 0.820 136 Q CB 1.562 29.876 28.738 -0.706 0.000 1.347 136 Q HN -0.091 nan 8.270 nan 0.000 0.444 137 P HA -0.106 nan 4.420 nan 0.000 0.223 137 P C 0.123 177.448 177.300 0.042 0.000 1.151 137 P CA 1.174 64.275 63.100 0.001 0.000 0.787 137 P CB 0.386 32.098 31.700 0.021 0.000 0.788 138 D N -1.462 118.995 120.400 0.095 0.000 2.670 138 D HA 0.151 4.752 4.640 -0.065 0.000 0.255 138 D C 1.503 177.974 176.300 0.285 0.000 1.286 138 D CA -0.494 53.616 54.000 0.185 0.000 0.830 138 D CB -0.835 40.091 40.800 0.211 0.000 1.065 138 D HN 0.011 nan 8.370 nan 0.000 0.486 139 G N 0.187 109.082 108.800 0.159 0.000 2.430 139 G HA2 0.138 4.059 3.960 -0.065 0.000 0.216 139 G HA3 0.138 4.059 3.960 -0.065 0.000 0.216 139 G C 0.624 175.683 174.900 0.265 0.000 1.146 139 G CA 0.182 45.383 45.100 0.169 0.000 0.793 139 G HN 0.269 nan 8.290 nan 0.000 0.537 140 L N 0.185 121.540 121.223 0.220 0.000 2.333 140 L HA 0.737 5.038 4.340 -0.065 0.000 0.269 140 L C -0.610 176.334 176.870 0.122 0.000 1.010 140 L CA -1.055 53.928 54.840 0.239 0.000 0.818 140 L CB 2.359 44.456 42.059 0.064 0.000 1.306 140 L HN 0.068 nan 8.230 nan 0.000 0.430 141 A N 2.426 125.278 122.820 0.054 0.000 2.343 141 A HA 0.754 5.035 4.320 -0.065 0.000 0.308 141 A C -1.120 176.353 177.584 -0.185 0.000 1.092 141 A CA -0.441 51.409 52.037 -0.311 0.000 0.751 141 A CB 1.634 20.163 19.000 -0.784 0.000 1.203 141 A HN 0.354 nan 8.150 nan 0.000 0.452 142 V N 3.419 123.085 119.914 -0.414 0.000 2.444 142 V HA 0.352 4.433 4.120 -0.065 0.000 0.294 142 V C -0.704 175.245 176.094 -0.241 0.000 1.022 142 V CA -0.530 61.532 62.300 -0.397 0.000 0.850 142 V CB 1.435 32.668 31.823 -0.984 0.000 0.992 142 V HN 0.808 nan 8.190 nan 0.000 0.426 143 L N 4.770 125.986 121.223 -0.011 0.000 2.281 143 L HA 0.746 5.047 4.340 -0.065 0.000 0.285 143 L C 0.677 177.629 176.870 0.135 0.000 1.074 143 L CA 0.485 55.345 54.840 0.034 0.000 0.817 143 L CB 0.893 42.994 42.059 0.070 0.000 1.168 143 L HN 0.746 nan 8.230 nan 0.000 0.434 144 G N 6.317 115.221 108.800 0.172 0.000 2.368 144 G HA2 0.640 4.561 3.960 -0.065 0.000 0.320 144 G HA3 0.640 4.561 3.960 -0.065 0.000 0.320 144 G C -0.909 173.946 174.900 -0.075 0.000 1.158 144 G CA -0.380 44.848 45.100 0.213 0.000 0.912 144 G HN 0.543 nan 8.290 nan 0.000 0.456 145 I N 1.768 122.276 120.570 -0.103 0.000 2.466 145 I HA 0.322 4.453 4.170 -0.065 0.000 0.289 145 I C -0.783 175.234 176.117 -0.168 0.000 1.026 145 I CA -0.699 60.502 61.300 -0.166 0.000 1.078 145 I CB 2.111 40.088 38.000 -0.037 0.000 1.249 145 I HN 0.249 nan 8.210 nan 0.000 0.429 146 F N 5.861 125.790 119.950 -0.036 0.000 2.418 146 F HA 0.363 4.850 4.527 -0.066 0.000 0.341 146 F C -0.021 175.726 175.800 -0.089 0.000 1.120 146 F CA -0.396 57.501 58.000 -0.170 0.000 1.232 146 F CB 0.553 39.092 39.000 -0.768 0.000 1.175 146 F HN 0.144 nan 8.300 nan 0.000 0.569 147 L N 3.527 124.902 121.223 0.253 0.000 2.313 147 L HA 0.428 4.729 4.340 -0.065 0.000 0.283 147 L C -0.176 176.853 176.870 0.266 0.000 1.013 147 L CA -0.663 54.311 54.840 0.224 0.000 0.816 147 L CB 1.512 43.715 42.059 0.241 0.000 1.236 147 L HN 0.594 nan 8.230 nan 0.000 0.419 148 K N 2.149 122.684 120.400 0.225 0.000 2.281 148 K HA 0.784 5.065 4.320 -0.065 0.000 0.242 148 K C -1.200 175.470 176.600 0.116 0.000 0.971 148 K CA -0.858 55.573 56.287 0.240 0.000 0.834 148 K CB 2.033 34.710 32.500 0.296 0.000 1.181 148 K HN 0.187 nan 8.250 nan 0.000 0.435 149 V N 1.540 121.501 119.914 0.078 0.000 2.498 149 V HA 0.485 4.566 4.120 -0.065 0.000 0.279 149 V C 0.552 176.662 176.094 0.027 0.000 1.048 149 V CA 0.729 63.047 62.300 0.029 0.000 0.967 149 V CB 0.521 32.350 31.823 0.009 0.000 0.988 149 V HN 1.110 nan 8.190 nan 0.000 0.473 150 G N 3.667 112.476 108.800 0.016 0.000 3.074 150 G HA2 0.277 4.198 3.960 -0.065 0.000 0.127 150 G HA3 0.277 4.198 3.960 -0.065 0.000 0.127 150 G C -0.164 174.740 174.900 0.008 0.000 1.216 150 G CA 0.305 45.414 45.100 0.016 0.000 1.390 150 G HN 0.795 nan 8.290 nan 0.000 0.676 151 S N 0.446 116.154 115.700 0.013 0.000 2.617 151 S HA 0.716 5.147 4.470 -0.065 0.000 0.269 151 S C 0.491 175.096 174.600 0.008 0.000 1.292 151 S CA 0.350 58.556 58.200 0.009 0.000 1.010 151 S CB 1.482 64.689 63.200 0.013 0.000 0.944 151 S HN 1.719 nan 8.310 nan 0.000 0.536 152 A N 0.935 123.758 122.820 0.004 0.000 2.425 152 A HA 0.498 4.779 4.320 -0.065 0.000 0.242 152 A C 0.206 177.804 177.584 0.022 0.000 1.077 152 A CA -0.391 51.649 52.037 0.004 0.000 0.781 152 A CB -0.047 18.954 19.000 0.003 0.000 1.020 152 A HN 0.756 nan 8.150 nan 0.000 0.494 153 K N 2.558 122.977 120.400 0.032 0.000 2.334 153 K HA 0.467 4.748 4.320 -0.065 0.000 0.265 153 K C -2.272 174.373 176.600 0.075 0.000 1.039 153 K CA -2.182 54.140 56.287 0.058 0.000 0.920 153 K CB 1.227 33.774 32.500 0.079 0.000 1.160 153 K HN 0.276 nan 8.250 nan 0.000 0.451 154 P HA -0.102 nan 4.420 nan 0.000 0.215 154 P C 0.919 178.286 177.300 0.113 0.000 1.153 154 P CA 1.142 64.286 63.100 0.073 0.000 0.853 154 P CB 0.221 31.952 31.700 0.052 0.000 0.788 155 G N -0.755 108.118 108.800 0.121 0.000 2.625 155 G HA2 -0.162 3.759 3.960 -0.065 0.000 0.214 155 G HA3 -0.162 3.759 3.960 -0.065 0.000 0.214 155 G C 1.253 176.352 174.900 0.333 0.000 1.132 155 G CA 0.128 45.331 45.100 0.171 0.000 0.782 155 G HN 0.236 nan 8.290 nan 0.000 0.538 156 L N -0.395 120.993 121.223 0.277 0.000 2.477 156 L HA 0.318 4.620 4.340 -0.065 0.000 0.220 156 L C 2.404 179.432 176.870 0.262 0.000 1.106 156 L CA 0.954 55.987 54.840 0.322 0.000 0.851 156 L CB 0.150 42.341 42.059 0.221 0.000 0.994 156 L HN 0.181 nan 8.230 nan 0.000 0.462 157 Q N 0.037 119.958 119.800 0.202 0.000 2.167 157 Q HA -0.161 4.140 4.340 -0.065 0.000 0.202 157 Q C 1.984 178.083 176.000 0.165 0.000 0.970 157 Q CA 1.611 57.497 55.803 0.138 0.000 0.855 157 Q CB -0.027 28.770 28.738 0.099 0.000 0.911 157 Q HN 0.424 nan 8.270 nan 0.000 0.438 158 K N -0.751 119.807 120.400 0.263 0.000 2.097 158 K HA -0.092 4.189 4.320 -0.065 0.000 0.206 158 K C 1.956 178.737 176.600 0.302 0.000 1.049 158 K CA 1.412 57.875 56.287 0.294 0.000 0.933 158 K CB -0.131 32.610 32.500 0.400 0.000 0.717 158 K HN 0.117 nan 8.250 nan 0.000 0.442 159 V N 1.671 121.734 119.914 0.249 0.000 2.307 159 V HA -0.216 3.865 4.120 -0.065 0.000 0.245 159 V C 2.515 178.535 176.094 -0.123 0.000 1.045 159 V CA 1.905 64.202 62.300 -0.006 0.000 1.024 159 V CB -0.650 31.207 31.823 0.057 0.000 0.651 159 V HN 0.233 nan 8.190 nan 0.000 0.449 160 V N -1.359 118.546 119.914 -0.014 0.000 2.515 160 V HA -0.208 3.873 4.120 -0.065 0.000 0.250 160 V C 2.050 178.093 176.094 -0.084 0.000 1.058 160 V CA 2.313 64.574 62.300 -0.064 0.000 1.064 160 V CB -0.892 30.928 31.823 -0.006 0.000 0.675 160 V HN 0.443 nan 8.190 nan 0.000 0.461 161 D N 1.125 121.512 120.400 -0.022 0.000 2.218 161 D HA -0.097 4.504 4.640 -0.065 0.000 0.204 161 D C 2.085 178.354 176.300 -0.051 0.000 0.976 161 D CA 1.918 55.908 54.000 -0.018 0.000 0.853 161 D CB -0.054 40.765 40.800 0.031 0.000 0.939 161 D HN 0.676 nan 8.370 nan 0.000 0.481 162 V N -1.646 118.216 119.914 -0.087 0.000 3.649 162 V HA 0.104 4.185 4.120 -0.065 0.000 0.275 162 V C 2.022 177.980 176.094 -0.226 0.000 1.281 162 V CA 0.276 62.502 62.300 -0.122 0.000 1.143 162 V CB -0.662 31.104 31.823 -0.096 0.000 0.892 162 V HN 0.060 nan 8.190 nan 0.000 0.441 163 L N -0.239 120.810 121.223 -0.290 0.000 2.191 163 L HA -0.093 4.208 4.340 -0.065 0.000 0.212 163 L C 2.516 179.254 176.870 -0.220 0.000 1.103 163 L CA 1.706 56.330 54.840 -0.360 0.000 0.769 163 L CB -0.778 41.029 42.059 -0.420 0.000 0.908 163 L HN 0.318 nan 8.230 nan 0.000 0.438 164 D N 0.067 120.376 120.400 -0.151 0.000 2.190 164 D HA -0.185 4.417 4.640 -0.065 0.000 0.200 164 D C 2.236 178.480 176.300 -0.092 0.000 0.992 164 D CA 1.872 55.811 54.000 -0.101 0.000 0.854 164 D CB 0.155 40.912 40.800 -0.072 0.000 0.936 164 D HN 0.383 nan 8.370 nan 0.000 0.462 165 S N -0.196 115.441 115.700 -0.105 0.000 2.558 165 S HA -0.003 4.428 4.470 -0.065 0.000 0.217 165 S C 1.359 175.902 174.600 -0.094 0.000 0.975 165 S CA -0.285 57.864 58.200 -0.084 0.000 0.912 165 S CB -0.283 62.875 63.200 -0.070 0.000 0.776 165 S HN 0.396 nan 8.310 nan 0.000 0.526 166 I N -2.226 118.268 120.570 -0.126 0.000 2.979 166 I HA 0.510 4.641 4.170 -0.065 0.000 0.337 166 I C 0.913 176.972 176.117 -0.097 0.000 1.453 166 I CA -0.732 60.500 61.300 -0.113 0.000 0.891 166 I CB 0.530 38.441 38.000 -0.148 0.000 1.887 166 I HN -0.052 nan 8.210 nan 0.000 0.546 167 K N 1.611 121.964 120.400 -0.079 0.000 2.148 167 K HA -0.018 4.263 4.320 -0.065 0.000 0.204 167 K C 0.693 177.271 176.600 -0.036 0.000 1.050 167 K CA 1.747 57.997 56.287 -0.062 0.000 0.942 167 K CB 0.159 32.629 32.500 -0.051 0.000 0.724 167 K HN 0.700 nan 8.250 nan 0.000 0.446 168 T N -1.530 113.005 114.554 -0.032 0.000 2.950 168 T HA 0.244 4.555 4.350 -0.065 0.000 0.288 168 T C -0.580 174.106 174.700 -0.024 0.000 1.035 168 T CA -1.079 61.010 62.100 -0.020 0.000 1.028 168 T CB 1.962 70.820 68.868 -0.017 0.000 1.109 168 T HN 0.066 nan 8.240 nan 0.000 0.514 169 K N 0.130 120.516 120.400 -0.023 0.000 2.484 169 K HA 0.320 4.601 4.320 -0.065 0.000 0.280 169 K C 1.413 177.985 176.600 -0.046 0.000 1.013 169 K CA 1.221 57.482 56.287 -0.043 0.000 1.029 169 K CB -0.640 31.822 32.500 -0.064 0.000 0.902 169 K HN 1.138 nan 8.250 nan 0.000 0.481 170 G N 2.915 111.686 108.800 -0.048 0.000 2.225 170 G HA2 -0.214 3.707 3.960 -0.065 0.000 0.254 170 G HA3 -0.214 3.707 3.960 -0.065 0.000 0.254 170 G C -0.249 174.628 174.900 -0.039 0.000 0.988 170 G CA -0.043 45.031 45.100 -0.043 0.000 0.625 170 G HN 0.552 nan 8.290 nan 0.000 0.527 171 K N 1.461 121.837 120.400 -0.040 0.000 2.298 171 K HA 0.562 4.843 4.320 -0.065 0.000 0.280 171 K C 0.585 177.154 176.600 -0.051 0.000 1.032 171 K CA 0.634 56.895 56.287 -0.044 0.000 0.958 171 K CB 1.453 33.924 32.500 -0.048 0.000 0.978 171 K HN 0.751 nan 8.250 nan 0.000 0.472 172 S N 0.058 115.728 115.700 -0.051 0.000 2.632 172 S HA 0.878 5.309 4.470 -0.065 0.000 0.289 172 S C -1.049 173.517 174.600 -0.057 0.000 1.115 172 S CA -0.926 57.238 58.200 -0.060 0.000 0.889 172 S CB 2.234 65.404 63.200 -0.049 0.000 1.116 172 S HN 0.599 nan 8.310 nan 0.000 0.486 173 A N 0.887 123.671 122.820 -0.061 0.000 2.572 173 A HA 0.662 4.943 4.320 -0.065 0.000 0.295 173 A C -1.285 176.301 177.584 0.004 0.000 1.072 173 A CA -0.908 51.110 52.037 -0.032 0.000 0.691 173 A CB 0.861 19.835 19.000 -0.044 0.000 1.291 173 A HN 0.840 nan 8.150 nan 0.000 0.404 174 D N 0.534 120.950 120.400 0.026 0.000 2.488 174 D HA 0.214 4.815 4.640 -0.065 0.000 0.238 174 D C -1.085 175.303 176.300 0.146 0.000 1.138 174 D CA 1.255 55.285 54.000 0.050 0.000 0.873 174 D CB 0.648 41.463 40.800 0.025 0.000 1.183 174 D HN 0.345 nan 8.370 nan 0.000 0.458 175 F N 1.757 121.654 119.950 -0.089 0.000 2.766 175 F HA 0.064 4.559 4.527 -0.054 0.000 0.355 175 F C -0.018 175.740 175.800 -0.070 0.000 1.434 175 F CA -0.587 57.357 58.000 -0.094 0.000 1.139 175 F CB 0.372 39.276 39.000 -0.161 0.000 1.816 175 F HN 0.103 nan 8.300 nan 0.000 0.600 176 T N -1.644 112.806 114.554 -0.172 0.000 2.874 176 T HA 0.309 4.620 4.350 -0.065 0.000 0.281 176 T C 0.542 175.125 174.700 -0.196 0.000 0.994 176 T CA -0.104 61.907 62.100 -0.150 0.000 1.015 176 T CB 1.028 69.852 68.868 -0.073 0.000 1.028 176 T HN 0.475 nan 8.240 nan 0.000 0.523 177 N N -1.251 117.389 118.700 -0.100 0.000 2.725 177 N HA -0.184 4.517 4.740 -0.065 0.000 0.249 177 N C -0.974 174.499 175.510 -0.060 0.000 1.103 177 N CA 0.469 53.482 53.050 -0.061 0.000 0.707 177 N CB -1.718 36.733 38.487 -0.059 0.000 1.043 177 N HN 0.638 nan 8.380 nan 0.000 0.553 178 F N 1.536 121.352 119.950 -0.224 0.000 2.410 178 F HA 0.335 4.828 4.527 -0.057 0.000 0.348 178 F C 0.286 176.148 175.800 0.104 0.000 1.106 178 F CA -1.009 56.911 58.000 -0.132 0.000 1.163 178 F CB 0.780 39.650 39.000 -0.216 0.000 1.129 178 F HN -0.028 nan 8.300 nan 0.000 0.516 179 D N 8.434 128.373 120.400 -0.768 0.000 2.412 179 D HA 0.297 4.898 4.640 -0.065 0.000 0.224 179 D C -1.910 174.045 176.300 -0.575 0.000 1.093 179 D CA -2.554 51.189 54.000 -0.429 0.000 0.850 179 D CB 1.639 42.281 40.800 -0.264 0.000 1.046 179 D HN 0.278 nan 8.370 nan 0.000 0.507 180 P HA -0.010 nan 4.420 nan 0.000 0.237 180 P C 1.023 178.359 177.300 0.058 0.000 1.178 180 P CA 0.261 63.381 63.100 0.033 0.000 0.766 180 P CB 0.389 32.108 31.700 0.032 0.000 0.876 181 R N -0.133 120.401 120.500 0.056 0.000 2.189 181 R HA 0.002 4.303 4.340 -0.065 0.000 0.223 181 R C 2.340 178.653 176.300 0.021 0.000 1.092 181 R CA 1.228 57.378 56.100 0.084 0.000 0.989 181 R CB -0.892 29.440 30.300 0.052 0.000 0.876 181 R HN 0.222 nan 8.270 nan 0.000 0.457 182 G N 0.119 108.900 108.800 -0.032 0.000 2.848 182 G HA2 -0.070 3.851 3.960 -0.065 0.000 0.208 182 G HA3 -0.070 3.851 3.960 -0.065 0.000 0.208 182 G C 1.045 175.985 174.900 0.066 0.000 1.152 182 G CA 0.085 45.186 45.100 0.002 0.000 0.789 182 G HN 0.178 nan 8.290 nan 0.000 0.531 183 L N -0.086 121.182 121.223 0.075 0.000 2.693 183 L HA 0.393 4.694 4.340 -0.065 0.000 0.235 183 L C 0.514 177.417 176.870 0.055 0.000 1.127 183 L CA -0.205 54.688 54.840 0.090 0.000 0.914 183 L CB 0.130 42.215 42.059 0.043 0.000 1.193 183 L HN 0.045 nan 8.230 nan 0.000 0.502 184 L N 1.526 122.773 121.223 0.040 0.000 2.375 184 L HA 0.371 4.672 4.340 -0.065 0.000 0.271 184 L C -1.858 175.018 176.870 0.009 0.000 1.107 184 L CA -1.812 53.038 54.840 0.016 0.000 0.806 184 L CB 0.524 42.579 42.059 -0.007 0.000 1.146 184 L HN -0.138 nan 8.230 nan 0.000 0.447 185 P HA 0.159 nan 4.420 nan 0.000 0.279 185 P C -0.123 177.165 177.300 -0.021 0.000 1.282 185 P CA -0.465 62.632 63.100 -0.005 0.000 0.788 185 P CB 0.846 32.539 31.700 -0.010 0.000 1.139 186 E N -0.689 119.496 120.200 -0.024 0.000 2.106 186 E HA -0.049 4.262 4.350 -0.065 0.000 0.192 186 E C 0.860 177.432 176.600 -0.047 0.000 0.984 186 E CA 0.920 57.301 56.400 -0.032 0.000 0.806 186 E CB -0.125 29.558 29.700 -0.029 0.000 0.750 186 E HN 0.358 nan 8.360 nan 0.000 0.458 187 S N 0.083 115.747 115.700 -0.060 0.000 2.541 187 S HA 0.275 4.706 4.470 -0.065 0.000 0.283 187 S C 0.289 174.844 174.600 -0.076 0.000 1.196 187 S CA -0.679 57.474 58.200 -0.080 0.000 1.062 187 S CB 0.870 63.998 63.200 -0.120 0.000 1.009 187 S HN 0.149 nan 8.310 nan 0.000 0.502 188 L N 2.730 123.918 121.223 -0.058 0.000 2.872 188 L HA 0.333 4.634 4.340 -0.065 0.000 0.245 188 L C -0.242 176.656 176.870 0.048 0.000 1.211 188 L CA -0.383 54.446 54.840 -0.018 0.000 1.013 188 L CB -0.131 41.917 42.059 -0.018 0.000 1.326 188 L HN 0.559 nan 8.230 nan 0.000 0.525 189 D N 1.182 121.533 120.400 -0.082 0.000 2.423 189 D HA 0.210 4.811 4.640 -0.065 0.000 0.238 189 D C -0.416 175.818 176.300 -0.111 0.000 1.142 189 D CA 0.738 54.639 54.000 -0.164 0.000 0.884 189 D CB 0.676 41.161 40.800 -0.525 0.000 1.199 189 D HN 0.136 nan 8.370 nan 0.000 0.438 190 Y N -1.789 118.458 120.300 -0.088 0.000 2.625 190 Y HA 0.599 5.111 4.550 -0.064 0.000 0.338 190 Y C -1.300 174.571 175.900 -0.048 0.000 1.123 190 Y CA -1.486 56.558 58.100 -0.093 0.000 1.046 190 Y CB 0.996 39.448 38.460 -0.012 0.000 1.299 190 Y HN 0.236 nan 8.280 nan 0.000 0.464 191 W N 0.742 122.288 121.300 0.409 0.000 2.578 191 W HA 0.638 5.259 4.660 -0.066 0.000 0.346 191 W C -0.659 176.098 176.519 0.397 0.000 1.075 191 W CA -0.725 56.802 57.345 0.303 0.000 1.233 191 W CB 2.233 31.840 29.460 0.245 0.000 1.358 191 W HN 0.702 nan 8.180 nan 0.000 0.574 192 T N 2.220 117.117 114.554 0.572 0.000 2.933 192 T HA 0.615 4.926 4.350 -0.065 0.000 0.305 192 T C -1.721 173.237 174.700 0.430 0.000 1.092 192 T CA -0.264 62.102 62.100 0.442 0.000 1.008 192 T CB 1.237 70.320 68.868 0.358 0.000 1.102 192 T HN 0.324 nan 8.240 nan 0.000 0.469 193 Y N 2.211 122.653 120.300 0.235 0.000 2.624 193 Y HA 0.806 5.316 4.550 -0.066 0.000 0.334 193 Y C -3.256 172.781 175.900 0.228 0.000 1.155 193 Y CA -2.620 55.596 58.100 0.194 0.000 1.046 193 Y CB 0.826 39.384 38.460 0.163 0.000 1.316 193 Y HN 0.393 nan 8.280 nan 0.000 0.457 194 P HA 0.546 nan 4.420 nan 0.000 0.286 194 P C -0.477 176.903 177.300 0.134 0.000 1.269 194 P CA 0.322 63.457 63.100 0.059 0.000 0.787 194 P CB 1.984 33.751 31.700 0.112 0.000 0.920 195 G N 1.504 110.379 108.800 0.126 0.000 2.827 195 G HA2 0.626 4.547 3.960 -0.065 0.000 0.202 195 G HA3 0.626 4.547 3.960 -0.065 0.000 0.202 195 G C -1.045 174.037 174.900 0.304 0.000 1.185 195 G CA -0.290 45.007 45.100 0.328 0.000 0.920 195 G HN 0.675 nan 8.290 nan 0.000 0.550 196 S N -1.379 114.600 115.700 0.464 0.000 2.685 196 S HA 0.718 5.149 4.470 -0.065 0.000 0.282 196 S C -0.451 174.371 174.600 0.370 0.000 1.159 196 S CA -0.790 57.586 58.200 0.293 0.000 0.833 196 S CB 1.001 64.322 63.200 0.201 0.000 1.151 196 S HN 0.677 nan 8.310 nan 0.000 0.485 197 L N 1.502 122.842 121.223 0.194 0.000 2.483 197 L HA 0.224 4.525 4.340 -0.065 0.000 0.276 197 L C 1.689 178.700 176.870 0.236 0.000 1.213 197 L CA 0.171 55.137 54.840 0.210 0.000 0.843 197 L CB 0.410 42.509 42.059 0.067 0.000 1.107 197 L HN 1.096 nan 8.230 nan 0.000 0.487 198 T N -3.467 111.273 114.554 0.311 0.000 3.122 198 T HA 0.082 4.393 4.350 -0.065 0.000 0.250 198 T C 0.509 175.335 174.700 0.209 0.000 1.067 198 T CA 0.007 62.266 62.100 0.265 0.000 0.966 198 T CB -0.289 68.737 68.868 0.265 0.000 1.002 198 T HN 0.737 nan 8.240 nan 0.000 0.542 199 T N -0.906 113.629 114.554 -0.032 0.000 2.907 199 T HA 0.641 4.952 4.350 -0.065 0.000 0.292 199 T C -3.373 170.758 174.700 -0.948 0.000 1.043 199 T CA -2.526 59.231 62.100 -0.572 0.000 1.003 199 T CB 1.714 70.340 68.868 -0.403 0.000 1.084 199 T HN -0.229 nan 8.240 nan 0.000 0.483 200 P HA 0.136 nan 4.420 nan 0.000 0.265 200 P C -1.772 174.877 177.300 -1.085 0.000 1.187 200 P CA -0.962 61.062 63.100 -1.794 0.000 0.766 200 P CB 0.075 30.056 31.700 -2.866 0.000 0.820 201 P HA 0.135 nan 4.420 nan 0.000 0.255 201 P C 0.162 177.208 177.300 -0.423 0.000 1.301 201 P CA 0.118 62.781 63.100 -0.729 0.000 0.817 201 P CB -0.042 31.514 31.700 -0.240 0.000 1.259 202 L N -2.671 118.335 121.223 -0.363 0.000 4.040 202 L HA -0.210 4.091 4.340 -0.065 0.000 0.410 202 L C 0.251 177.094 176.870 -0.045 0.000 1.187 202 L CA 0.063 54.809 54.840 -0.157 0.000 0.956 202 L CB -2.184 39.797 42.059 -0.130 0.000 2.022 202 L HN 0.088 nan 8.230 nan 0.000 0.897 203 L N 0.687 121.876 121.223 -0.057 0.000 2.485 203 L HA 0.017 4.318 4.340 -0.065 0.000 0.275 203 L C 1.260 178.134 176.870 0.007 0.000 1.207 203 L CA 0.430 55.253 54.840 -0.028 0.000 0.855 203 L CB 0.194 42.216 42.059 -0.061 0.000 1.114 203 L HN 0.135 nan 8.230 nan 0.000 0.485 204 E N 2.396 122.606 120.200 0.017 0.000 2.122 204 E HA 0.076 4.387 4.350 -0.065 0.000 0.288 204 E C 0.156 176.764 176.600 0.013 0.000 1.260 204 E CA -0.226 56.199 56.400 0.041 0.000 1.344 204 E CB 0.073 29.806 29.700 0.054 0.000 1.337 204 E HN 0.725 nan 8.360 nan 0.000 0.484 205 C N -1.380 117.914 119.300 -0.009 0.000 3.386 205 C HA 0.411 4.832 4.460 -0.065 0.000 0.279 205 C C 0.379 175.341 174.990 -0.047 0.000 1.508 205 C CA -0.640 58.354 59.018 -0.040 0.000 1.801 205 C CB -0.914 26.772 27.740 -0.089 0.000 2.798 205 C HN 0.131 nan 8.230 nan 0.000 0.605 206 V N 2.088 121.958 119.914 -0.072 0.000 2.459 206 V HA 0.452 4.533 4.120 -0.065 0.000 0.295 206 V C 0.112 176.057 176.094 -0.248 0.000 1.029 206 V CA 0.345 62.507 62.300 -0.230 0.000 0.874 206 V CB 1.816 33.365 31.823 -0.458 0.000 0.985 206 V HN 0.439 nan 8.190 nan 0.000 0.438 207 T N 4.750 119.139 114.554 -0.275 0.000 2.727 207 T HA 0.267 4.578 4.350 -0.065 0.000 0.298 207 T C -0.450 174.018 174.700 -0.387 0.000 0.942 207 T CA -0.012 61.936 62.100 -0.253 0.000 0.997 207 T CB -0.013 68.730 68.868 -0.207 0.000 0.917 207 T HN 0.551 nan 8.240 nan 0.000 0.487 208 W N 3.597 124.682 121.300 -0.358 0.000 2.272 208 W HA 0.524 5.142 4.660 -0.069 0.000 0.318 208 W C 0.055 176.453 176.519 -0.202 0.000 1.255 208 W CA -0.755 56.388 57.345 -0.337 0.000 1.200 208 W CB 0.453 29.559 29.460 -0.591 0.000 1.170 208 W HN 0.463 nan 8.180 nan 0.000 0.549 209 I N 4.544 125.164 120.570 0.083 0.000 2.420 209 I HA 0.211 4.342 4.170 -0.065 0.000 0.282 209 I C -0.782 175.413 176.117 0.131 0.000 1.019 209 I CA -0.805 60.514 61.300 0.031 0.000 1.130 209 I CB 0.833 38.679 38.000 -0.257 0.000 1.262 209 I HN -0.068 nan 8.210 nan 0.000 0.454 210 V N 6.977 127.044 119.914 0.255 0.000 2.370 210 V HA 0.393 4.474 4.120 -0.065 0.000 0.283 210 V C 0.305 176.558 176.094 0.265 0.000 1.023 210 V CA -0.613 61.798 62.300 0.186 0.000 0.857 210 V CB 1.701 33.608 31.823 0.141 0.000 0.985 210 V HN 0.490 nan 8.190 nan 0.000 0.443 211 L N 4.228 125.501 121.223 0.084 0.000 2.397 211 L HA 0.324 4.625 4.340 -0.065 0.000 0.271 211 L C 1.619 178.536 176.870 0.078 0.000 1.148 211 L CA -0.147 54.722 54.840 0.049 0.000 0.825 211 L CB 0.748 42.799 42.059 -0.013 0.000 1.117 211 L HN 0.708 nan 8.230 nan 0.000 0.456 212 K N 2.166 122.467 120.400 -0.165 0.000 2.057 212 K HA -0.098 4.183 4.320 -0.065 0.000 0.206 212 K C 0.700 177.303 176.600 0.005 0.000 1.050 212 K CA 1.020 57.147 56.287 -0.266 0.000 0.935 212 K CB 0.222 32.234 32.500 -0.814 0.000 0.715 212 K HN 0.611 nan 8.250 nan 0.000 0.439 213 E N 1.896 122.060 120.200 -0.060 0.000 2.194 213 E HA 0.158 4.469 4.350 -0.065 0.000 0.284 213 E C -2.398 174.224 176.600 0.037 0.000 1.035 213 E CA -2.793 53.598 56.400 -0.015 0.000 0.836 213 E CB 1.026 30.691 29.700 -0.059 0.000 1.070 213 E HN 0.107 nan 8.360 nan 0.000 0.401 214 P HA 0.164 nan 4.420 nan 0.000 0.276 214 P C -0.436 176.893 177.300 0.049 0.000 1.261 214 P CA -0.233 62.888 63.100 0.034 0.000 0.800 214 P CB 0.503 32.182 31.700 -0.035 0.000 1.066 215 I N -2.383 118.227 120.570 0.067 0.000 2.577 215 I HA 0.605 4.736 4.170 -0.065 0.000 0.305 215 I C -0.258 175.910 176.117 0.085 0.000 0.986 215 I CA -0.844 60.499 61.300 0.072 0.000 1.189 215 I CB 1.783 39.834 38.000 0.085 0.000 1.355 215 I HN 0.172 nan 8.210 nan 0.000 0.476 216 S N 4.167 119.908 115.700 0.069 0.000 2.525 216 S HA 0.787 5.218 4.470 -0.065 0.000 0.290 216 S C -0.160 174.468 174.600 0.047 0.000 1.152 216 S CA -0.676 57.563 58.200 0.064 0.000 1.072 216 S CB 1.627 64.857 63.200 0.050 0.000 1.027 216 S HN 0.839 nan 8.310 nan 0.000 0.500 217 V N -0.772 119.157 119.914 0.025 0.000 3.001 217 V HA 0.897 4.979 4.120 -0.065 0.000 0.314 217 V C 0.078 176.148 176.094 -0.040 0.000 1.099 217 V CA -0.979 61.309 62.300 -0.020 0.000 0.989 217 V CB 1.349 33.125 31.823 -0.077 0.000 1.040 217 V HN 1.078 nan 8.190 nan 0.000 0.434 218 S N 0.722 116.386 115.700 -0.059 0.000 2.652 218 S HA 0.334 4.765 4.470 -0.065 0.000 0.270 218 S C 1.367 175.915 174.600 -0.085 0.000 1.243 218 S CA 0.347 58.514 58.200 -0.054 0.000 0.999 218 S CB 1.259 64.434 63.200 -0.041 0.000 0.973 218 S HN 1.424 nan 8.310 nan 0.000 0.544 219 S N 0.612 116.275 115.700 -0.062 0.000 2.370 219 S HA -0.181 4.250 4.470 -0.065 0.000 0.226 219 S C 1.532 176.077 174.600 -0.093 0.000 1.033 219 S CA 1.876 60.035 58.200 -0.069 0.000 1.011 219 S CB -0.853 62.324 63.200 -0.039 0.000 0.852 219 S HN 0.796 nan 8.310 nan 0.000 0.457 220 E N 0.900 121.053 120.200 -0.078 0.000 2.150 220 E HA -0.095 4.216 4.350 -0.065 0.000 0.193 220 E C 2.365 178.891 176.600 -0.124 0.000 0.985 220 E CA 1.131 57.483 56.400 -0.080 0.000 0.814 220 E CB -0.183 29.485 29.700 -0.054 0.000 0.752 220 E HN 0.633 nan 8.360 nan 0.000 0.466 221 Q N -0.010 119.695 119.800 -0.157 0.000 2.016 221 Q HA -0.096 4.205 4.340 -0.065 0.000 0.200 221 Q C 2.356 178.087 176.000 -0.448 0.000 0.978 221 Q CA 1.426 57.087 55.803 -0.237 0.000 0.833 221 Q CB -0.223 28.388 28.738 -0.212 0.000 0.895 221 Q HN 0.238 nan 8.270 nan 0.000 0.427 222 V N 0.877 120.488 119.914 -0.504 0.000 2.809 222 V HA -0.157 3.924 4.120 -0.065 0.000 0.256 222 V C 1.876 177.738 176.094 -0.388 0.000 1.080 222 V CA 0.970 62.831 62.300 -0.733 0.000 1.102 222 V CB -0.267 31.257 31.823 -0.498 0.000 0.705 222 V HN 0.331 nan 8.190 nan 0.000 0.475 223 L N -0.342 120.754 121.223 -0.210 0.000 2.079 223 L HA -0.206 4.095 4.340 -0.065 0.000 0.210 223 L C 2.585 179.408 176.870 -0.079 0.000 1.081 223 L CA 1.950 56.731 54.840 -0.099 0.000 0.752 223 L CB -0.447 41.573 42.059 -0.064 0.000 0.896 223 L HN 0.261 nan 8.230 nan 0.000 0.433 224 K N -0.866 119.471 120.400 -0.105 0.000 2.211 224 K HA -0.125 4.156 4.320 -0.065 0.000 0.203 224 K C 1.824 178.414 176.600 -0.016 0.000 1.050 224 K CA 1.067 57.319 56.287 -0.058 0.000 0.945 224 K CB -0.102 32.359 32.500 -0.065 0.000 0.732 224 K HN 0.031 nan 8.250 nan 0.000 0.451 225 F N 1.103 120.822 119.950 -0.386 0.000 2.134 225 F HA -0.131 4.365 4.527 -0.053 0.000 0.299 225 F C 1.662 177.269 175.800 -0.323 0.000 1.097 225 F CA 1.250 58.869 58.000 -0.635 0.000 1.264 225 F CB -0.505 37.707 39.000 -1.313 0.000 1.001 225 F HN -0.024 nan 8.300 nan 0.000 0.479 226 R N 0.083 120.628 120.500 0.074 0.000 2.323 226 R HA -0.046 4.255 4.340 -0.065 0.000 0.198 226 R C 1.570 177.948 176.300 0.130 0.000 0.988 226 R CA 0.402 56.644 56.100 0.236 0.000 1.041 226 R CB -0.211 30.206 30.300 0.195 0.000 0.926 226 R HN 0.269 nan 8.270 nan 0.000 0.476 227 K N 0.320 120.754 120.400 0.057 0.000 2.393 227 K HA 0.131 4.412 4.320 -0.065 0.000 0.193 227 K C 0.416 177.021 176.600 0.009 0.000 1.026 227 K CA 0.043 56.343 56.287 0.021 0.000 1.064 227 K CB 0.299 32.793 32.500 -0.010 0.000 0.833 227 K HN 0.062 nan 8.250 nan 0.000 0.521 228 L N 1.050 122.291 121.223 0.029 0.000 2.476 228 L HA 0.046 4.347 4.340 -0.065 0.000 0.255 228 L C 0.140 176.996 176.870 -0.023 0.000 1.218 228 L CA 0.039 54.886 54.840 0.012 0.000 0.819 228 L CB 0.306 42.409 42.059 0.073 0.000 1.119 228 L HN 0.125 nan 8.230 nan 0.000 0.485 229 N N -0.756 117.921 118.700 -0.038 0.000 2.269 229 N HA 0.277 4.978 4.740 -0.065 0.000 0.304 229 N C -0.111 175.380 175.510 -0.031 0.000 1.072 229 N CA -0.702 52.319 53.050 -0.048 0.000 0.802 229 N CB 1.755 40.242 38.487 -0.000 0.000 1.348 229 N HN 0.347 nan 8.380 nan 0.000 0.484 230 F N 0.487 120.449 119.950 0.020 0.000 2.293 230 F HA -0.014 4.453 4.527 -0.100 0.000 0.297 230 F C 1.589 177.345 175.800 -0.072 0.000 1.089 230 F CA 0.242 58.223 58.000 -0.032 0.000 1.377 230 F CB -0.233 38.758 39.000 -0.015 0.000 1.051 230 F HN 0.482 nan 8.300 nan 0.000 0.511 231 N N 0.751 119.540 118.700 0.148 0.000 2.424 231 N HA 0.175 4.876 4.740 -0.065 0.000 0.257 231 N C 0.474 175.994 175.510 0.016 0.000 1.250 231 N CA 0.208 53.294 53.050 0.059 0.000 0.946 231 N CB 0.740 39.261 38.487 0.057 0.000 1.175 231 N HN 0.091 nan 8.380 nan 0.000 0.477 232 G N -0.579 108.217 108.800 -0.007 0.000 2.537 232 G HA2 0.088 4.009 3.960 -0.065 0.000 0.273 232 G HA3 0.088 4.009 3.960 -0.065 0.000 0.273 232 G C -0.230 174.665 174.900 -0.009 0.000 1.189 232 G CA -0.526 44.564 45.100 -0.016 0.000 0.881 232 G HN 0.743 nan 8.290 nan 0.000 0.535 233 E N -0.509 119.683 120.200 -0.013 0.000 2.481 233 E HA 0.255 4.566 4.350 -0.065 0.000 0.263 233 E C 1.407 178.002 176.600 -0.008 0.000 0.992 233 E CA 1.087 57.481 56.400 -0.010 0.000 0.938 233 E CB 0.078 29.770 29.700 -0.014 0.000 0.933 233 E HN 1.059 nan 8.360 nan 0.000 0.453 234 G N 3.047 111.844 108.800 -0.005 0.000 2.148 234 G HA2 -0.279 3.642 3.960 -0.065 0.000 0.254 234 G HA3 -0.279 3.642 3.960 -0.065 0.000 0.254 234 G C -0.212 174.687 174.900 -0.001 0.000 0.981 234 G CA 0.656 45.754 45.100 -0.003 0.000 0.670 234 G HN 0.583 nan 8.290 nan 0.000 0.528 235 E N 0.051 120.253 120.200 0.002 0.000 2.281 235 E HA 0.506 4.817 4.350 -0.065 0.000 0.262 235 E C -2.669 173.939 176.600 0.014 0.000 0.933 235 E CA -2.379 54.025 56.400 0.006 0.000 0.809 235 E CB 1.173 30.876 29.700 0.006 0.000 1.242 235 E HN 0.055 nan 8.360 nan 0.000 0.418 236 P HA -0.071 nan 4.420 nan 0.000 0.264 236 P C -0.668 176.654 177.300 0.037 0.000 1.183 236 P CA 0.393 63.508 63.100 0.025 0.000 0.763 236 P CB 0.370 32.086 31.700 0.026 0.000 0.807 237 E N 3.153 123.376 120.200 0.038 0.000 2.290 237 E HA 0.071 4.382 4.350 -0.065 0.000 0.277 237 E C -0.327 176.314 176.600 0.070 0.000 1.035 237 E CA -0.433 55.995 56.400 0.046 0.000 0.873 237 E CB 0.395 30.115 29.700 0.033 0.000 1.029 237 E HN 0.389 nan 8.360 nan 0.000 0.419 238 E N 5.849 126.109 120.200 0.100 0.000 2.216 238 E HA 0.246 4.557 4.350 -0.065 0.000 0.260 238 E C -0.392 176.280 176.600 0.120 0.000 0.880 238 E CA -0.713 55.781 56.400 0.157 0.000 0.765 238 E CB 1.134 30.983 29.700 0.249 0.000 1.174 238 E HN 0.458 nan 8.360 nan 0.000 0.417 239 L N 2.644 123.907 121.223 0.067 0.000 2.456 239 L HA 0.199 4.500 4.340 -0.065 0.000 0.272 239 L C 0.881 177.572 176.870 -0.298 0.000 1.189 239 L CA -0.163 54.655 54.840 -0.037 0.000 0.846 239 L CB 0.460 42.534 42.059 0.026 0.000 1.111 239 L HN 0.552 nan 8.230 nan 0.000 0.475 240 M N 5.487 124.796 119.600 -0.486 0.000 2.557 240 M HA 0.289 4.730 4.480 -0.065 0.000 0.328 240 M C -0.764 175.329 176.300 -0.345 0.000 1.423 240 M CA -0.268 54.425 55.300 -1.012 0.000 1.418 240 M CB -0.150 32.145 32.600 -0.509 0.000 1.381 240 M HN 0.465 nan 8.290 nan 0.000 0.467 241 V N 0.685 120.389 119.914 -0.350 0.000 3.114 241 V HA 0.567 4.648 4.120 -0.065 0.000 0.308 241 V C -0.378 175.675 176.094 -0.068 0.000 1.168 241 V CA -0.965 61.287 62.300 -0.080 0.000 1.015 241 V CB 1.971 33.879 31.823 0.141 0.000 1.050 241 V HN 0.714 nan 8.190 nan 0.000 0.433 242 D N 2.173 122.560 120.400 -0.021 0.000 2.689 242 D HA -0.153 4.448 4.640 -0.065 0.000 0.237 242 D C 0.222 176.273 176.300 -0.414 0.000 1.148 242 D CA 1.394 55.391 54.000 -0.005 0.000 0.656 242 D CB -0.919 39.881 40.800 0.001 0.000 1.050 242 D HN 1.068 nan 8.370 nan 0.000 0.426 243 N N 0.401 118.798 118.700 -0.506 0.000 3.052 243 N HA 0.069 4.770 4.740 -0.065 0.000 0.302 243 N C -0.049 175.164 175.510 -0.496 0.000 1.332 243 N CA -0.551 51.827 53.050 -1.121 0.000 1.129 243 N CB -0.444 37.586 38.487 -0.763 0.000 1.436 243 N HN 0.438 nan 8.380 nan 0.000 0.536 244 W N -0.554 120.595 121.300 -0.252 0.000 2.761 244 W HA 0.550 5.171 4.660 -0.065 0.000 0.340 244 W C -0.497 176.155 176.519 0.221 0.000 1.072 244 W CA -1.097 56.295 57.345 0.078 0.000 1.215 244 W CB 0.787 30.282 29.460 0.059 0.000 1.420 244 W HN -0.118 nan 8.180 nan 0.000 0.519 245 R N 3.481 124.249 120.500 0.446 0.000 2.368 245 R HA 0.429 4.730 4.340 -0.065 0.000 0.302 245 R C -2.185 174.292 176.300 0.295 0.000 1.002 245 R CA -1.516 54.725 56.100 0.235 0.000 0.929 245 R CB 1.379 31.813 30.300 0.224 0.000 1.073 245 R HN 0.143 nan 8.270 nan 0.000 0.464 246 P HA 0.068 nan 4.420 nan 0.000 0.272 246 P C -0.964 176.384 177.300 0.080 0.000 1.240 246 P CA -0.314 62.932 63.100 0.243 0.000 0.791 246 P CB 0.573 32.361 31.700 0.147 0.000 0.978 247 A N 2.182 125.027 122.820 0.042 0.000 2.561 247 A HA 0.103 4.384 4.320 -0.065 0.000 0.234 247 A C 0.382 177.943 177.584 -0.038 0.000 1.055 247 A CA 0.341 52.354 52.037 -0.039 0.000 0.756 247 A CB -0.476 18.491 19.000 -0.055 0.000 0.986 247 A HN 0.439 nan 8.150 nan 0.000 0.505 248 Q N 1.338 121.105 119.800 -0.056 0.000 2.297 248 Q HA 0.491 4.792 4.340 -0.065 0.000 0.268 248 Q C -2.505 173.469 176.000 -0.044 0.000 1.045 248 Q CA -2.103 53.679 55.803 -0.036 0.000 0.861 248 Q CB 1.030 29.763 28.738 -0.009 0.000 1.344 248 Q HN 0.613 nan 8.270 nan 0.000 0.452 249 P HA -0.018 nan 4.420 nan 0.000 0.267 249 P C 0.549 177.832 177.300 -0.029 0.000 1.209 249 P CA -0.067 63.014 63.100 -0.032 0.000 0.763 249 P CB 0.633 32.320 31.700 -0.022 0.000 0.816 250 L N 4.305 125.499 121.223 -0.048 0.000 2.093 250 L HA -0.123 4.178 4.340 -0.065 0.000 0.208 250 L C 1.195 178.059 176.870 -0.009 0.000 1.085 250 L CA 1.511 56.320 54.840 -0.052 0.000 0.755 250 L CB -0.731 41.276 42.059 -0.087 0.000 0.904 250 L HN 0.476 nan 8.230 nan 0.000 0.435 251 K N -1.094 119.302 120.400 -0.007 0.000 2.147 251 K HA -0.370 3.911 4.320 -0.065 0.000 0.260 251 K C 0.372 176.981 176.600 0.016 0.000 1.616 251 K CA 1.398 57.689 56.287 0.007 0.000 0.716 251 K CB -1.315 31.196 32.500 0.019 0.000 0.803 251 K HN 0.328 nan 8.250 nan 0.000 0.884 252 N N 2.287 121.003 118.700 0.028 0.000 3.167 252 N HA 0.009 4.710 4.740 -0.065 0.000 0.318 252 N C -0.883 174.656 175.510 0.047 0.000 1.268 252 N CA 0.494 53.564 53.050 0.032 0.000 1.197 252 N CB -0.106 38.400 38.487 0.031 0.000 1.464 252 N HN 0.209 nan 8.380 nan 0.000 0.555 253 R N -0.194 120.335 120.500 0.049 0.000 2.837 253 R HA 0.328 4.630 4.340 -0.065 0.000 0.271 253 R C -0.932 175.401 176.300 0.054 0.000 0.993 253 R CA -0.895 55.248 56.100 0.072 0.000 0.931 253 R CB 1.729 32.100 30.300 0.118 0.000 1.206 253 R HN 0.274 nan 8.270 nan 0.000 0.474 254 Q N 2.842 122.685 119.800 0.073 0.000 2.325 254 Q HA 0.334 4.635 4.340 -0.065 0.000 0.270 254 Q C -1.001 175.057 176.000 0.097 0.000 1.020 254 Q CA -0.545 55.295 55.803 0.060 0.000 0.785 254 Q CB 1.320 30.088 28.738 0.050 0.000 1.259 254 Q HN 0.586 nan 8.270 nan 0.000 0.452 255 I N 3.936 124.550 120.570 0.073 0.000 2.556 255 I HA 0.097 4.229 4.170 -0.065 0.000 0.284 255 I C 0.210 176.418 176.117 0.152 0.000 1.114 255 I CA 0.358 61.734 61.300 0.126 0.000 1.418 255 I CB 0.469 38.476 38.000 0.012 0.000 1.394 255 I HN 0.453 nan 8.210 nan 0.000 0.552 256 K N 5.284 125.807 120.400 0.206 0.000 2.203 256 K HA 0.777 5.058 4.320 -0.065 0.000 0.251 256 K C -0.727 175.974 176.600 0.168 0.000 0.944 256 K CA -0.766 55.604 56.287 0.139 0.000 0.829 256 K CB 2.232 34.784 32.500 0.087 0.000 1.125 256 K HN 0.668 nan 8.250 nan 0.000 0.430 257 A N 0.643 123.476 122.820 0.022 0.000 2.337 257 A HA 0.306 4.587 4.320 -0.065 0.000 0.329 257 A C 0.554 177.963 177.584 -0.292 0.000 1.146 257 A CA -0.621 51.297 52.037 -0.199 0.000 0.800 257 A CB 1.053 19.783 19.000 -0.450 0.000 1.220 257 A HN 0.751 nan 8.150 nan 0.000 0.472 258 S N 0.388 115.819 115.700 -0.447 0.000 2.575 258 S HA 0.374 4.805 4.470 -0.065 0.000 0.215 258 S C -0.009 174.633 174.600 0.070 0.000 0.966 258 S CA 0.101 58.078 58.200 -0.372 0.000 0.911 258 S CB -0.853 61.754 63.200 -0.988 0.000 0.780 258 S HN 1.238 nan 8.310 nan 0.000 0.514 259 F N 0.223 120.176 119.950 0.005 0.000 2.613 259 F HA 0.824 5.311 4.527 -0.065 0.000 0.310 259 F C -0.795 174.851 175.800 -0.257 0.000 1.085 259 F CA -1.471 56.461 58.000 -0.115 0.000 0.945 259 F CB 1.115 39.984 39.000 -0.218 0.000 1.298 259 F HN 0.046 nan 8.300 nan 0.000 0.455 260 K N 0.000 120.093 120.400 -0.512 0.000 2.780 260 K HA 0.000 4.281 4.320 -0.065 0.000 0.191 260 K CA 0.000 55.941 56.287 -0.576 0.000 0.838 260 K CB 0.000 31.942 32.500 -0.930 0.000 1.064 260 K HN 0.000 nan 8.250 nan 0.000 0.543