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 1v9e_1_B DATA FIRST_RESID 1 DATA SEQUENCE SHHWGYGKHN GPEHWHKDFP IANGERQSPV DIDTKAVVQD PALKPLALVY DATA SEQUENCE GEATSRRMVN NGHSFNVEYD DSQDKAVLKD GPLTGTYRLV QFHFHWGSSD DATA SEQUENCE DQGSEHTVDR KKYAAELHLV HWNTKYGDFG TAAQQPDGLA VVGVFLKVGD DATA SEQUENCE ANPALQKVLD ALDSIKTKGK STDFPNFDPG SLLPNVLDYW TYPGSLTTPP DATA SEQUENCE LLESVTWIVL KEPISVSSQQ MLKFRTLNFN AEGEPELLML ANWRPAQPLK DATA SEQUENCE NRQVRGFPK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.715 174.600 0.191 0.000 1.055 1 S CA 0.000 58.279 58.200 0.132 0.000 1.107 1 S CB 0.000 63.256 63.200 0.094 0.000 0.593 2 H N 0.564 119.680 119.070 0.077 0.000 2.748 2 H HA -0.267 4.289 4.556 -0.000 0.000 0.322 2 H C 0.702 175.932 175.328 -0.163 0.000 1.208 2 H CA 1.181 57.184 56.048 -0.075 0.000 1.151 2 H CB -1.059 28.602 29.762 -0.168 0.000 1.505 2 H HN 0.943 nan 8.280 nan 0.000 0.429 3 H N 1.176 120.324 119.070 0.129 0.000 2.387 3 H HA -0.063 4.493 4.556 -0.001 0.000 0.299 3 H C 1.128 176.520 175.328 0.105 0.000 1.090 3 H CA 1.557 57.660 56.048 0.093 0.000 1.332 3 H CB 0.031 29.864 29.762 0.120 0.000 1.386 3 H HN 0.529 nan 8.280 nan 0.000 0.516 4 W N 0.750 122.120 121.300 0.116 0.000 2.112 4 W HA 0.464 5.124 4.660 0.001 0.000 0.349 4 W C 0.012 176.544 176.519 0.021 0.000 1.289 4 W CA 0.112 57.469 57.345 0.020 0.000 1.256 4 W CB 0.038 29.371 29.460 -0.212 0.000 1.148 4 W HN 0.305 nan 8.180 nan 0.000 0.590 5 G N 1.051 109.958 108.800 0.179 0.000 2.694 5 G HA2 0.400 4.359 3.960 -0.000 0.000 0.246 5 G HA3 0.400 4.359 3.960 -0.000 0.000 0.246 5 G C -1.849 172.961 174.900 -0.150 0.000 1.205 5 G CA -0.722 44.272 45.100 -0.178 0.000 0.891 5 G HN 0.454 nan 8.290 nan 0.000 0.515 6 Y N 0.704 120.945 120.300 -0.099 0.000 2.707 6 Y HA 0.473 5.023 4.550 -0.001 0.000 0.249 6 Y C 1.411 177.224 175.900 -0.146 0.000 1.166 6 Y CA -0.229 57.828 58.100 -0.071 0.000 1.184 6 Y CB 1.057 39.495 38.460 -0.036 0.000 1.240 6 Y HN 0.664 nan 8.280 nan 0.000 0.547 7 G N 0.241 109.004 108.800 -0.061 0.000 2.547 7 G HA2 0.123 4.082 3.960 -0.000 0.000 0.291 7 G HA3 0.123 4.082 3.960 -0.000 0.000 0.291 7 G C 0.881 175.735 174.900 -0.077 0.000 1.211 7 G CA -0.448 44.613 45.100 -0.066 0.000 0.950 7 G HN 0.217 nan 8.290 nan 0.000 0.504 8 K N -1.073 119.237 120.400 -0.150 0.000 2.063 8 K HA -0.159 4.161 4.320 -0.000 0.000 0.208 8 K C 1.751 178.270 176.600 -0.135 0.000 1.048 8 K CA 1.470 57.628 56.287 -0.215 0.000 0.928 8 K CB -0.134 32.132 32.500 -0.390 0.000 0.713 8 K HN 0.589 nan 8.250 nan 0.000 0.442 9 H N -0.495 118.598 119.070 0.038 0.000 2.551 9 H HA 0.035 4.591 4.556 0.000 0.000 0.266 9 H C 0.570 175.861 175.328 -0.062 0.000 0.964 9 H CA 0.970 56.989 56.048 -0.049 0.000 1.180 9 H CB 0.320 30.037 29.762 -0.074 0.000 1.408 9 H HN 0.470 nan 8.280 nan 0.000 0.563 10 N N -0.216 118.558 118.700 0.124 0.000 2.301 10 N HA 0.072 4.812 4.740 -0.000 0.000 0.247 10 N C 0.727 176.357 175.510 0.200 0.000 1.347 10 N CA 0.055 53.182 53.050 0.127 0.000 0.844 10 N CB -0.102 38.337 38.487 -0.079 0.000 1.332 10 N HN 0.048 nan 8.380 nan 0.000 0.494 11 G N 1.355 110.198 108.800 0.072 0.000 2.588 11 G HA2 0.325 4.285 3.960 -0.000 0.000 0.278 11 G HA3 0.325 4.285 3.960 -0.000 0.000 0.278 11 G C -1.486 172.937 174.900 -0.795 0.000 1.307 11 G CA -1.136 43.830 45.100 -0.224 0.000 1.016 11 G HN -0.086 nan 8.290 nan 0.000 0.503 12 P HA -0.161 nan 4.420 nan 0.000 0.218 12 P C 1.588 178.327 177.300 -0.936 0.000 1.154 12 P CA 1.295 63.278 63.100 -1.862 0.000 0.872 12 P CB 0.203 31.194 31.700 -1.182 0.000 0.790 13 E N -1.816 117.996 120.200 -0.647 0.000 2.401 13 E HA -0.179 4.170 4.350 -0.000 0.000 0.199 13 E C 1.311 177.684 176.600 -0.379 0.000 1.023 13 E CA 1.103 57.215 56.400 -0.480 0.000 0.859 13 E CB -0.614 28.754 29.700 -0.553 0.000 0.780 13 E HN 0.554 nan 8.360 nan 0.000 0.523 14 H N -2.549 116.458 119.070 -0.106 0.000 2.874 14 H HA 0.044 4.600 4.556 0.000 0.000 0.264 14 H C 1.300 176.652 175.328 0.040 0.000 1.007 14 H CA -0.247 55.789 56.048 -0.021 0.000 1.207 14 H CB -0.045 29.721 29.762 0.008 0.000 1.487 14 H HN 0.177 nan 8.280 nan 0.000 0.505 15 W N 2.179 123.530 121.300 0.086 0.000 2.331 15 W HA -0.173 4.486 4.660 -0.001 0.000 0.291 15 W C 2.352 178.932 176.519 0.103 0.000 1.214 15 W CA 1.544 58.956 57.345 0.113 0.000 1.228 15 W CB -1.258 28.218 29.460 0.027 0.000 1.135 15 W HN 0.583 nan 8.180 nan 0.000 0.537 16 H N -0.729 118.523 119.070 0.304 0.000 2.457 16 H HA -0.073 4.483 4.556 0.000 0.000 0.297 16 H C 1.840 177.246 175.328 0.130 0.000 1.092 16 H CA 1.923 58.083 56.048 0.187 0.000 1.309 16 H CB -0.699 29.128 29.762 0.108 0.000 1.382 16 H HN 0.044 nan 8.280 nan 0.000 0.535 17 K N 0.036 120.171 120.400 -0.441 0.000 2.025 17 K HA -0.099 4.221 4.320 -0.000 0.000 0.207 17 K C 1.234 177.745 176.600 -0.148 0.000 1.049 17 K CA 1.511 57.648 56.287 -0.250 0.000 0.933 17 K CB 0.145 32.492 32.500 -0.254 0.000 0.714 17 K HN 0.409 nan 8.250 nan 0.000 0.438 18 D N -0.853 119.441 120.400 -0.176 0.000 2.327 18 D HA 0.022 4.662 4.640 -0.000 0.000 0.205 18 D C -0.267 175.508 176.300 -0.875 0.000 0.989 18 D CA 0.718 54.425 54.000 -0.488 0.000 0.873 18 D CB 0.439 40.916 40.800 -0.539 0.000 0.955 18 D HN 0.045 nan 8.370 nan 0.000 0.515 19 F N 0.976 120.918 119.950 -0.012 0.000 2.769 19 F HA 0.246 4.772 4.527 -0.001 0.000 0.358 19 F C -1.674 174.148 175.800 0.037 0.000 1.285 19 F CA -1.914 56.068 58.000 -0.030 0.000 1.199 19 F CB 1.733 40.662 39.000 -0.119 0.000 1.558 19 F HN -0.238 nan 8.300 nan 0.000 0.583 20 P HA -0.250 nan 4.420 nan 0.000 0.218 20 P C 1.828 179.207 177.300 0.132 0.000 1.146 20 P CA 1.462 64.641 63.100 0.132 0.000 0.820 20 P CB 0.722 32.464 31.700 0.071 0.000 0.778 21 I N -0.726 119.919 120.570 0.126 0.000 2.916 21 I HA -0.168 4.002 4.170 -0.000 0.000 0.267 21 I C 2.133 178.317 176.117 0.112 0.000 1.263 21 I CA 0.709 62.068 61.300 0.098 0.000 1.471 21 I CB -0.281 37.764 38.000 0.075 0.000 1.089 21 I HN -0.125 nan 8.210 nan 0.000 0.468 22 A N 0.565 123.484 122.820 0.164 0.000 2.032 22 A HA -0.255 4.065 4.320 -0.000 0.000 0.221 22 A C 1.641 179.300 177.584 0.125 0.000 1.165 22 A CA 2.050 54.196 52.037 0.182 0.000 0.645 22 A CB -0.872 18.303 19.000 0.292 0.000 0.807 22 A HN 0.667 nan 8.150 nan 0.000 0.453 23 N N -0.594 118.168 118.700 0.103 0.000 2.279 23 N HA 0.296 5.036 4.740 -0.000 0.000 0.226 23 N C 0.789 176.326 175.510 0.045 0.000 1.126 23 N CA -0.051 53.029 53.050 0.050 0.000 0.846 23 N CB 0.500 38.999 38.487 0.020 0.000 1.050 23 N HN 0.450 nan 8.380 nan 0.000 0.502 24 G N 0.409 109.245 108.800 0.060 0.000 2.583 24 G HA2 -0.033 3.926 3.960 -0.000 0.000 0.275 24 G HA3 -0.033 3.926 3.960 -0.000 0.000 0.275 24 G C 0.791 175.721 174.900 0.050 0.000 1.342 24 G CA -0.164 44.968 45.100 0.053 0.000 1.030 24 G HN 0.151 nan 8.290 nan 0.000 0.520 25 E N -0.479 119.752 120.200 0.052 0.000 2.447 25 E HA 0.033 4.382 4.350 -0.000 0.000 0.195 25 E C 1.007 177.653 176.600 0.078 0.000 1.028 25 E CA 0.362 56.794 56.400 0.054 0.000 0.876 25 E CB 0.476 30.204 29.700 0.047 0.000 0.885 25 E HN 0.402 nan 8.360 nan 0.000 0.500 26 R N 1.196 121.752 120.500 0.094 0.000 2.701 26 R HA 0.215 4.555 4.340 -0.000 0.000 0.281 26 R C -0.206 176.191 176.300 0.162 0.000 1.367 26 R CA -0.228 55.955 56.100 0.138 0.000 1.510 26 R CB 0.858 31.235 30.300 0.129 0.000 1.306 26 R HN -0.071 nan 8.270 nan 0.000 0.682 27 Q N 0.723 120.608 119.800 0.141 0.000 2.259 27 Q HA 0.409 4.749 4.340 -0.000 0.000 0.246 27 Q C -0.138 175.960 176.000 0.163 0.000 0.920 27 Q CA 0.046 55.932 55.803 0.138 0.000 0.895 27 Q CB 2.200 30.994 28.738 0.093 0.000 1.220 27 Q HN 0.145 nan 8.270 nan 0.000 0.439 28 S N 2.256 118.048 115.700 0.153 0.000 2.638 28 S HA 0.671 5.141 4.470 -0.000 0.000 0.302 28 S C -2.351 172.215 174.600 -0.056 0.000 1.096 28 S CA -1.155 57.074 58.200 0.049 0.000 0.953 28 S CB 2.040 65.275 63.200 0.057 0.000 1.107 28 S HN 0.455 nan 8.310 nan 0.000 0.503 29 P HA 0.493 nan 4.420 nan 0.000 0.282 29 P C -1.001 176.093 177.300 -0.344 0.000 1.287 29 P CA -0.433 62.274 63.100 -0.656 0.000 0.792 29 P CB 0.620 31.750 31.700 -0.950 0.000 1.163 30 V N -4.120 115.577 119.914 -0.361 0.000 3.078 30 V HA 0.551 4.671 4.120 -0.000 0.000 0.311 30 V C -0.835 175.151 176.094 -0.180 0.000 1.138 30 V CA -1.122 61.028 62.300 -0.250 0.000 1.007 30 V CB 1.513 33.098 31.823 -0.397 0.000 1.045 30 V HN 0.464 nan 8.190 nan 0.000 0.432 31 D N 1.251 121.555 120.400 -0.159 0.000 2.304 31 D HA 0.430 5.070 4.640 -0.000 0.000 0.250 31 D C -0.366 175.813 176.300 -0.202 0.000 1.107 31 D CA -0.161 53.757 54.000 -0.136 0.000 0.885 31 D CB 1.021 41.752 40.800 -0.116 0.000 1.192 31 D HN 0.660 nan 8.370 nan 0.000 0.436 32 I N 3.391 123.815 120.570 -0.243 0.000 2.291 32 I HA 0.108 4.278 4.170 -0.000 0.000 0.290 32 I C -0.046 175.858 176.117 -0.355 0.000 1.050 32 I CA -0.573 60.492 61.300 -0.393 0.000 1.245 32 I CB 0.917 38.504 38.000 -0.687 0.000 1.405 32 I HN 0.390 nan 8.210 nan 0.000 0.478 33 D N 5.224 125.471 120.400 -0.255 0.000 2.402 33 D HA 0.051 4.691 4.640 -0.000 0.000 0.235 33 D C 1.201 177.403 176.300 -0.164 0.000 1.226 33 D CA 0.045 53.941 54.000 -0.174 0.000 0.918 33 D CB 1.042 41.771 40.800 -0.118 0.000 1.043 33 D HN 0.452 nan 8.370 nan 0.000 0.506 34 T N 3.281 117.744 114.554 -0.153 0.000 2.778 34 T HA -0.188 4.162 4.350 -0.000 0.000 0.269 34 T C 1.527 176.232 174.700 0.007 0.000 1.050 34 T CA 1.243 63.313 62.100 -0.051 0.000 1.137 34 T CB 0.088 68.978 68.868 0.037 0.000 0.860 34 T HN 0.453 nan 8.240 nan 0.000 0.468 35 K N 0.605 120.996 120.400 -0.015 0.000 2.432 35 K HA 0.220 4.539 4.320 -0.000 0.000 0.196 35 K C 1.957 178.556 176.600 -0.002 0.000 1.038 35 K CA 0.621 56.907 56.287 -0.001 0.000 0.986 35 K CB 0.141 32.635 32.500 -0.010 0.000 0.782 35 K HN 0.255 nan 8.250 nan 0.000 0.485 36 A N 0.745 123.555 122.820 -0.016 0.000 2.343 36 A HA 0.137 4.457 4.320 -0.000 0.000 0.223 36 A C 0.566 178.155 177.584 0.009 0.000 1.214 36 A CA -0.297 51.733 52.037 -0.011 0.000 0.900 36 A CB 0.500 19.482 19.000 -0.031 0.000 0.942 36 A HN -0.018 nan 8.150 nan 0.000 0.507 37 V N 1.213 121.142 119.914 0.025 0.000 2.599 37 V HA 0.077 4.197 4.120 -0.000 0.000 0.300 37 V C 0.301 176.447 176.094 0.086 0.000 1.034 37 V CA 0.331 62.681 62.300 0.083 0.000 1.115 37 V CB 1.112 33.046 31.823 0.185 0.000 0.934 37 V HN 0.176 nan 8.190 nan 0.000 0.485 38 V N 5.702 125.673 119.914 0.095 0.000 2.539 38 V HA 0.345 4.465 4.120 -0.000 0.000 0.292 38 V C -0.007 176.131 176.094 0.074 0.000 1.045 38 V CA -0.786 61.559 62.300 0.074 0.000 0.945 38 V CB 1.898 33.764 31.823 0.072 0.000 0.993 38 V HN 0.934 nan 8.190 nan 0.000 0.464 39 Q N 2.923 122.750 119.800 0.046 0.000 2.331 39 Q HA 0.434 4.774 4.340 -0.000 0.000 0.257 39 Q C -1.024 175.000 176.000 0.039 0.000 0.957 39 Q CA -0.563 55.256 55.803 0.026 0.000 0.923 39 Q CB 1.805 30.540 28.738 -0.005 0.000 1.212 39 Q HN 0.648 nan 8.270 nan 0.000 0.443 40 D N 4.528 124.964 120.400 0.059 0.000 2.453 40 D HA 0.220 4.860 4.640 -0.000 0.000 0.238 40 D C -1.607 174.742 176.300 0.082 0.000 1.088 40 D CA -2.091 51.951 54.000 0.071 0.000 0.854 40 D CB 1.659 42.514 40.800 0.091 0.000 1.076 40 D HN 0.210 nan 8.370 nan 0.000 0.533 41 P HA -0.097 nan 4.420 nan 0.000 0.226 41 P C 0.877 178.228 177.300 0.085 0.000 1.146 41 P CA 0.444 63.583 63.100 0.065 0.000 0.773 41 P CB 0.333 32.057 31.700 0.039 0.000 0.772 42 A N -0.377 122.491 122.820 0.080 0.000 2.119 42 A HA 0.066 4.385 4.320 -0.000 0.000 0.216 42 A C 1.402 179.035 177.584 0.082 0.000 1.152 42 A CA 0.083 52.162 52.037 0.069 0.000 0.708 42 A CB -0.822 18.211 19.000 0.055 0.000 0.805 42 A HN 0.157 nan 8.150 nan 0.000 0.460 43 L N 0.927 122.228 121.223 0.129 0.000 2.453 43 L HA 0.119 4.459 4.340 -0.000 0.000 0.272 43 L C 0.270 177.177 176.870 0.061 0.000 1.182 43 L CA 0.209 55.130 54.840 0.135 0.000 0.858 43 L CB 0.608 42.812 42.059 0.242 0.000 1.120 43 L HN 0.277 nan 8.230 nan 0.000 0.474 44 K N 3.522 123.837 120.400 -0.142 0.000 2.211 44 K HA 0.524 4.844 4.320 -0.000 0.000 0.237 44 K C -2.448 173.686 176.600 -0.776 0.000 1.002 44 K CA -1.837 54.280 56.287 -0.283 0.000 0.885 44 K CB 1.151 33.555 32.500 -0.160 0.000 1.136 44 K HN 0.240 nan 8.250 nan 0.000 0.448 45 P HA 0.115 nan 4.420 nan 0.000 0.274 45 P C -0.665 176.417 177.300 -0.363 0.000 1.237 45 P CA -0.301 62.429 63.100 -0.617 0.000 0.793 45 P CB 0.466 32.090 31.700 -0.126 0.000 0.977 46 L N 1.064 122.117 121.223 -0.283 0.000 2.416 46 L HA 0.332 4.672 4.340 -0.000 0.000 0.272 46 L C 0.660 177.378 176.870 -0.253 0.000 1.161 46 L CA -0.182 54.465 54.840 -0.323 0.000 0.845 46 L CB 0.156 42.011 42.059 -0.340 0.000 1.119 46 L HN 0.373 nan 8.230 nan 0.000 0.464 47 A N 5.943 128.601 122.820 -0.269 0.000 2.508 47 A HA 0.577 4.897 4.320 -0.000 0.000 0.336 47 A C -0.494 176.917 177.584 -0.288 0.000 1.360 47 A CA -0.457 51.444 52.037 -0.226 0.000 0.841 47 A CB 0.005 18.900 19.000 -0.175 0.000 1.136 47 A HN 0.654 nan 8.150 nan 0.000 0.489 48 L N 3.187 124.197 121.223 -0.356 0.000 2.352 48 L HA 0.245 4.585 4.340 -0.000 0.000 0.272 48 L C -0.255 176.317 176.870 -0.497 0.000 1.109 48 L CA -0.340 54.142 54.840 -0.597 0.000 0.952 48 L CB 1.241 42.829 42.059 -0.784 0.000 1.314 48 L HN 0.399 nan 8.230 nan 0.000 0.427 49 V N 3.634 123.384 119.914 -0.273 0.000 2.153 49 V HA -0.002 4.118 4.120 -0.000 0.000 0.250 49 V C 0.228 176.402 176.094 0.133 0.000 1.334 49 V CA -0.022 62.233 62.300 -0.074 0.000 1.249 49 V CB -0.792 31.013 31.823 -0.030 0.000 1.371 49 V HN 0.565 nan 8.190 nan 0.000 0.498 50 Y N 1.825 122.112 120.300 -0.021 0.000 2.468 50 Y HA 0.277 4.827 4.550 -0.000 0.000 0.268 50 Y C 2.144 178.049 175.900 0.008 0.000 1.177 50 Y CA -0.547 57.546 58.100 -0.010 0.000 1.265 50 Y CB -0.486 37.962 38.460 -0.020 0.000 1.103 50 Y HN 0.501 nan 8.280 nan 0.000 0.522 51 G N 0.514 109.403 108.800 0.149 0.000 2.505 51 G HA2 -0.257 3.703 3.960 -0.000 0.000 0.220 51 G HA3 -0.257 3.703 3.960 -0.000 0.000 0.220 51 G C 1.215 176.166 174.900 0.085 0.000 1.145 51 G CA 0.906 46.060 45.100 0.090 0.000 0.761 51 G HN 0.428 nan 8.290 nan 0.000 0.571 52 E N 0.515 120.770 120.200 0.091 0.000 2.437 52 E HA 0.455 4.804 4.350 -0.000 0.000 0.195 52 E C 0.767 177.431 176.600 0.107 0.000 1.029 52 E CA -0.428 56.021 56.400 0.082 0.000 0.948 52 E CB 0.653 30.392 29.700 0.064 0.000 1.082 52 E HN 0.371 nan 8.360 nan 0.000 0.456 53 A N 1.946 124.841 122.820 0.126 0.000 2.546 53 A HA 0.125 4.445 4.320 -0.000 0.000 0.243 53 A C 0.593 178.329 177.584 0.253 0.000 1.063 53 A CA 0.220 52.360 52.037 0.172 0.000 0.757 53 A CB -0.108 18.934 19.000 0.072 0.000 0.991 53 A HN 0.150 nan 8.150 nan 0.000 0.503 54 T N 0.691 115.427 114.554 0.305 0.000 2.934 54 T HA 0.546 4.895 4.350 -0.000 0.000 0.328 54 T C -0.040 174.683 174.700 0.037 0.000 1.068 54 T CA -0.044 62.155 62.100 0.165 0.000 1.018 54 T CB 0.371 69.298 68.868 0.097 0.000 1.009 54 T HN 1.063 nan 8.240 nan 0.000 0.471 55 S N 3.829 119.411 115.700 -0.197 0.000 2.576 55 S HA 0.485 4.954 4.470 -0.000 0.000 0.276 55 S C 0.781 175.225 174.600 -0.260 0.000 1.339 55 S CA -0.924 56.879 58.200 -0.662 0.000 1.039 55 S CB 1.619 64.531 63.200 -0.480 0.000 0.902 55 S HN 0.644 nan 8.310 nan 0.000 0.516 56 R N 1.848 122.206 120.500 -0.237 0.000 1.966 56 R HA 0.405 4.744 4.340 -0.000 0.000 0.191 56 R C 0.322 176.603 176.300 -0.031 0.000 1.542 56 R CA 0.471 56.516 56.100 -0.092 0.000 1.210 56 R CB -0.348 29.913 30.300 -0.066 0.000 1.039 56 R HN 0.689 nan 8.270 nan 0.000 0.476 57 R N -0.391 120.084 120.500 -0.041 0.000 2.867 57 R HA 0.486 4.825 4.340 -0.000 0.000 0.268 57 R C -0.637 175.617 176.300 -0.077 0.000 1.014 57 R CA -0.634 55.462 56.100 -0.007 0.000 0.946 57 R CB 2.351 32.638 30.300 -0.021 0.000 1.208 57 R HN 0.053 nan 8.270 nan 0.000 0.477 58 M N 2.242 121.771 119.600 -0.118 0.000 2.227 58 M HA 0.447 4.927 4.480 -0.000 0.000 0.335 58 M C -1.588 174.631 176.300 -0.134 0.000 1.053 58 M CA -0.742 54.406 55.300 -0.253 0.000 0.973 58 M CB 1.722 33.989 32.600 -0.554 0.000 1.623 58 M HN 0.450 nan 8.290 nan 0.000 0.434 59 V N 5.707 125.582 119.914 -0.066 0.000 2.789 59 V HA 0.479 4.599 4.120 -0.000 0.000 0.311 59 V C -1.108 175.004 176.094 0.030 0.000 1.073 59 V CA -0.766 61.518 62.300 -0.026 0.000 0.921 59 V CB 2.169 33.978 31.823 -0.024 0.000 1.009 59 V HN 0.951 nan 8.190 nan 0.000 0.426 60 N N 4.269 122.981 118.700 0.020 0.000 2.411 60 N HA 0.155 4.895 4.740 -0.000 0.000 0.259 60 N C 0.412 175.931 175.510 0.016 0.000 1.103 60 N CA 0.195 53.273 53.050 0.046 0.000 0.954 60 N CB 1.004 39.505 38.487 0.023 0.000 1.085 60 N HN 0.904 nan 8.380 nan 0.000 0.485 61 N N 2.964 121.646 118.700 -0.030 0.000 2.336 61 N HA 0.151 4.891 4.740 -0.000 0.000 0.189 61 N C 1.081 176.629 175.510 0.064 0.000 1.113 61 N CA 0.372 53.402 53.050 -0.034 0.000 0.858 61 N CB 0.333 38.716 38.487 -0.174 0.000 0.970 61 N HN 0.638 nan 8.380 nan 0.000 0.471 62 G N 0.345 109.149 108.800 0.008 0.000 2.213 62 G HA2 -0.321 3.639 3.960 -0.000 0.000 0.236 62 G HA3 -0.321 3.639 3.960 -0.000 0.000 0.236 62 G C 0.712 175.665 174.900 0.088 0.000 0.991 62 G CA 0.509 45.559 45.100 -0.084 0.000 0.629 62 G HN 0.703 nan 8.290 nan 0.000 0.517 63 H N -0.953 118.277 119.070 0.267 0.000 3.583 63 H HA 0.512 5.068 4.556 -0.001 0.000 0.251 63 H C 1.022 176.512 175.328 0.270 0.000 1.060 63 H CA 1.632 57.960 56.048 0.467 0.000 1.159 63 H CB 0.275 30.352 29.762 0.526 0.000 1.496 63 H HN 1.197 nan 8.280 nan 0.000 0.540 64 S N 0.593 116.214 115.700 -0.133 0.000 3.047 64 S HA 0.470 4.940 4.470 -0.000 0.000 0.308 64 S C -1.552 173.098 174.600 0.084 0.000 1.245 64 S CA -0.491 57.695 58.200 -0.024 0.000 1.109 64 S CB 1.021 64.111 63.200 -0.182 0.000 1.417 64 S HN 0.269 nan 8.310 nan 0.000 0.555 65 F N 0.431 120.462 119.950 0.135 0.000 2.588 65 F HA 0.798 5.325 4.527 -0.001 0.000 0.310 65 F C -1.101 174.734 175.800 0.059 0.000 1.082 65 F CA -0.925 57.102 58.000 0.046 0.000 0.929 65 F CB 1.135 40.159 39.000 0.041 0.000 1.254 65 F HN 0.684 nan 8.300 nan 0.000 0.455 66 N N 1.250 120.025 118.700 0.124 0.000 2.361 66 N HA 0.615 5.355 4.740 -0.000 0.000 0.302 66 N C -1.741 173.707 175.510 -0.103 0.000 1.074 66 N CA -1.088 51.961 53.050 -0.002 0.000 0.850 66 N CB 2.750 41.214 38.487 -0.038 0.000 1.228 66 N HN 0.447 nan 8.380 nan 0.000 0.491 67 V N 2.562 122.245 119.914 -0.385 0.000 2.311 67 V HA 0.145 4.265 4.120 -0.000 0.000 0.275 67 V C -0.027 175.847 176.094 -0.367 0.000 1.022 67 V CA -0.529 61.426 62.300 -0.576 0.000 0.830 67 V CB 0.711 31.814 31.823 -1.201 0.000 1.012 67 V HN 0.591 nan 8.190 nan 0.000 0.452 68 E N 3.482 123.547 120.200 -0.225 0.000 2.366 68 E HA 0.377 4.727 4.350 -0.000 0.000 0.266 68 E C -1.219 175.266 176.600 -0.191 0.000 1.051 68 E CA -0.043 56.293 56.400 -0.106 0.000 0.884 68 E CB 1.504 31.157 29.700 -0.078 0.000 1.006 68 E HN 0.532 nan 8.360 nan 0.000 0.417 69 Y N -0.016 120.274 120.300 -0.017 0.000 2.499 69 Y HA 0.113 4.663 4.550 -0.000 0.000 0.347 69 Y C 0.124 176.050 175.900 0.045 0.000 0.987 69 Y CA -1.154 56.960 58.100 0.023 0.000 1.044 69 Y CB 1.484 39.953 38.460 0.014 0.000 1.245 69 Y HN 0.337 nan 8.280 nan 0.000 0.461 70 D N 1.916 122.419 120.400 0.173 0.000 2.358 70 D HA 0.060 4.699 4.640 -0.000 0.000 0.258 70 D C -0.304 176.104 176.300 0.180 0.000 1.223 70 D CA -0.015 54.070 54.000 0.141 0.000 0.886 70 D CB 0.511 41.371 40.800 0.101 0.000 1.120 70 D HN 0.566 nan 8.370 nan 0.000 0.482 71 D N 1.299 121.826 120.400 0.212 0.000 2.772 71 D HA -0.009 4.631 4.640 -0.000 0.000 0.272 71 D C 0.585 177.055 176.300 0.283 0.000 1.314 71 D CA -0.279 53.876 54.000 0.258 0.000 0.835 71 D CB -0.300 40.771 40.800 0.451 0.000 1.080 71 D HN 0.213 nan 8.370 nan 0.000 0.482 72 S N -1.116 114.698 115.700 0.190 0.000 2.503 72 S HA 0.076 4.546 4.470 -0.000 0.000 0.217 72 S C 0.744 175.417 174.600 0.123 0.000 0.999 72 S CA -0.015 58.287 58.200 0.169 0.000 0.914 72 S CB 0.124 63.395 63.200 0.119 0.000 0.782 72 S HN 0.264 nan 8.310 nan 0.000 0.520 73 Q N 0.149 120.004 119.800 0.092 0.000 2.528 73 Q HA 0.410 4.750 4.340 -0.000 0.000 0.289 73 Q C -1.602 174.410 176.000 0.020 0.000 1.091 73 Q CA -0.934 54.900 55.803 0.051 0.000 0.797 73 Q CB 0.953 29.720 28.738 0.048 0.000 1.466 73 Q HN -0.022 nan 8.270 nan 0.000 0.436 74 D N 1.377 121.775 120.400 -0.004 0.000 2.982 74 D HA 0.033 4.673 4.640 -0.000 0.000 0.238 74 D C 0.335 176.640 176.300 0.008 0.000 1.168 74 D CA 0.325 54.309 54.000 -0.027 0.000 0.947 74 D CB 0.306 41.083 40.800 -0.039 0.000 1.147 74 D HN 0.197 nan 8.370 nan 0.000 0.450 75 K N 0.565 120.984 120.400 0.032 0.000 1.993 75 K HA 0.057 4.377 4.320 -0.000 0.000 0.220 75 K C 0.683 177.328 176.600 0.074 0.000 1.014 75 K CA 0.317 56.640 56.287 0.060 0.000 1.028 75 K CB -0.589 31.963 32.500 0.087 0.000 0.862 75 K HN 0.155 nan 8.250 nan 0.000 0.446 76 A N 2.081 124.951 122.820 0.084 0.000 2.347 76 A HA 0.410 4.730 4.320 -0.000 0.000 0.287 76 A C 0.038 177.726 177.584 0.172 0.000 1.199 76 A CA -0.452 51.669 52.037 0.139 0.000 0.851 76 A CB -0.094 18.861 19.000 -0.075 0.000 1.118 76 A HN 0.246 nan 8.150 nan 0.000 0.525 77 V N 0.839 120.882 119.914 0.215 0.000 3.102 77 V HA 0.865 4.985 4.120 -0.000 0.000 0.312 77 V C -0.830 175.320 176.094 0.092 0.000 1.135 77 V CA -1.103 61.282 62.300 0.140 0.000 1.022 77 V CB 1.697 33.531 31.823 0.017 0.000 1.056 77 V HN 0.915 nan 8.190 nan 0.000 0.436 78 L N 1.990 123.203 121.223 -0.017 0.000 2.356 78 L HA 0.818 5.158 4.340 -0.000 0.000 0.277 78 L C -0.419 176.345 176.870 -0.176 0.000 0.996 78 L CA -0.099 54.594 54.840 -0.245 0.000 0.822 78 L CB 1.283 42.950 42.059 -0.653 0.000 1.256 78 L HN 0.946 nan 8.230 nan 0.000 0.413 79 K N 2.980 123.258 120.400 -0.203 0.000 2.439 79 K HA 0.658 4.978 4.320 -0.000 0.000 0.260 79 K C -0.967 175.511 176.600 -0.203 0.000 1.032 79 K CA -0.935 55.265 56.287 -0.145 0.000 0.882 79 K CB 1.273 33.715 32.500 -0.096 0.000 1.420 79 K HN 0.701 nan 8.250 nan 0.000 0.455 80 D N -0.563 119.742 120.400 -0.158 0.000 3.396 80 D HA -0.268 4.372 4.640 -0.000 0.000 0.196 80 D C 0.829 176.979 176.300 -0.251 0.000 1.347 80 D CA 2.134 56.028 54.000 -0.177 0.000 1.106 80 D CB -1.276 39.418 40.800 -0.177 0.000 0.619 80 D HN 0.882 nan 8.370 nan 0.000 0.728 81 G N -0.077 108.546 108.800 -0.295 0.000 2.583 81 G HA2 -0.258 3.702 3.960 -0.000 0.000 0.292 81 G HA3 -0.258 3.702 3.960 -0.000 0.000 0.292 81 G C -1.842 172.947 174.900 -0.186 0.000 1.203 81 G CA 1.511 46.389 45.100 -0.370 0.000 0.987 81 G HN 0.700 nan 8.290 nan 0.000 0.554 82 P HA 0.302 nan 4.420 nan 0.000 0.267 82 P C 0.682 177.923 177.300 -0.098 0.000 1.289 82 P CA 0.061 63.127 63.100 -0.056 0.000 0.866 82 P CB 0.065 31.771 31.700 0.010 0.000 1.309 83 L N -0.206 120.912 121.223 -0.175 0.000 2.399 83 L HA 0.397 4.737 4.340 -0.000 0.000 0.266 83 L C 0.451 177.309 176.870 -0.020 0.000 1.114 83 L CA -0.043 54.714 54.840 -0.139 0.000 0.804 83 L CB 0.518 42.396 42.059 -0.302 0.000 1.146 83 L HN -0.253 nan 8.230 nan 0.000 0.451 84 T N 1.357 115.960 114.554 0.082 0.000 2.815 84 T HA 0.646 4.996 4.350 -0.000 0.000 0.289 84 T C 0.143 174.910 174.700 0.112 0.000 1.000 84 T CA 0.112 62.252 62.100 0.066 0.000 0.958 84 T CB 1.484 70.379 68.868 0.044 0.000 0.944 84 T HN 1.053 nan 8.240 nan 0.000 0.442 85 G N 2.807 111.634 108.800 0.045 0.000 2.526 85 G HA2 -0.055 3.905 3.960 -0.000 0.000 0.250 85 G HA3 -0.055 3.905 3.960 -0.000 0.000 0.250 85 G C -0.628 174.284 174.900 0.020 0.000 1.289 85 G CA -0.867 44.222 45.100 -0.018 0.000 0.947 85 G HN 0.775 nan 8.290 nan 0.000 0.517 86 T N 0.700 115.191 114.554 -0.106 0.000 2.797 86 T HA 0.637 4.987 4.350 -0.000 0.000 0.279 86 T C -1.233 173.344 174.700 -0.206 0.000 0.991 86 T CA -0.028 62.026 62.100 -0.076 0.000 0.979 86 T CB 1.249 70.045 68.868 -0.120 0.000 0.943 86 T HN 0.512 nan 8.240 nan 0.000 0.444 87 Y N 1.900 122.093 120.300 -0.178 0.000 2.331 87 Y HA 0.448 4.998 4.550 -0.000 0.000 0.334 87 Y C 0.763 176.563 175.900 -0.167 0.000 0.960 87 Y CA -1.142 56.851 58.100 -0.180 0.000 1.130 87 Y CB 1.123 39.511 38.460 -0.119 0.000 1.164 87 Y HN 0.359 nan 8.280 nan 0.000 0.458 88 R N 2.597 122.920 120.500 -0.295 0.000 2.390 88 R HA 0.354 4.694 4.340 -0.000 0.000 0.291 88 R C -0.812 175.465 176.300 -0.039 0.000 1.070 88 R CA -1.012 54.931 56.100 -0.261 0.000 1.014 88 R CB 0.980 30.911 30.300 -0.615 0.000 1.007 88 R HN 0.532 nan 8.270 nan 0.000 0.466 89 L N 4.091 125.350 121.223 0.061 0.000 2.361 89 L HA 0.041 4.381 4.340 -0.000 0.000 0.278 89 L C 0.520 177.381 176.870 -0.014 0.000 1.113 89 L CA 0.518 55.268 54.840 -0.149 0.000 0.849 89 L CB 1.456 43.312 42.059 -0.337 0.000 1.155 89 L HN 0.571 nan 8.230 nan 0.000 0.452 90 V N 4.261 124.212 119.914 0.063 0.000 3.212 90 V HA 0.333 4.453 4.120 -0.000 0.000 0.244 90 V C -0.049 176.117 176.094 0.120 0.000 1.151 90 V CA 1.234 63.640 62.300 0.177 0.000 1.119 90 V CB 0.154 32.119 31.823 0.238 0.000 0.838 90 V HN 1.059 nan 8.190 nan 0.000 0.470 91 Q N 0.304 120.140 119.800 0.059 0.000 2.647 91 Q HA 0.495 4.834 4.340 -0.000 0.000 0.283 91 Q C -1.180 174.897 176.000 0.129 0.000 0.943 91 Q CA -0.707 55.151 55.803 0.092 0.000 0.813 91 Q CB 1.348 30.092 28.738 0.011 0.000 1.477 91 Q HN 0.348 nan 8.270 nan 0.000 0.393 92 F N -1.048 118.962 119.950 0.101 0.000 2.588 92 F HA 0.936 5.463 4.527 0.000 0.000 0.314 92 F C -0.911 174.872 175.800 -0.029 0.000 1.069 92 F CA -0.608 57.367 58.000 -0.041 0.000 0.931 92 F CB 1.937 40.868 39.000 -0.115 0.000 1.260 92 F HN 0.881 nan 8.300 nan 0.000 0.465 93 H N -0.453 118.704 119.070 0.145 0.000 2.960 93 H HA 0.624 5.180 4.556 -0.000 0.000 0.323 93 H C -2.241 172.946 175.328 -0.234 0.000 1.326 93 H CA -1.098 54.903 56.048 -0.078 0.000 1.124 93 H CB 1.657 31.365 29.762 -0.089 0.000 1.853 93 H HN 0.642 nan 8.280 nan 0.000 0.536 94 F N -0.284 119.618 119.950 -0.080 0.000 2.618 94 F HA 0.529 5.056 4.527 -0.000 0.000 0.332 94 F C 0.270 176.001 175.800 -0.115 0.000 1.061 94 F CA -0.632 57.351 58.000 -0.030 0.000 0.974 94 F CB 1.656 40.694 39.000 0.063 0.000 1.310 94 F HN 0.416 nan 8.300 nan 0.000 0.491 95 H N -0.361 118.877 119.070 0.280 0.000 2.771 95 H HA 0.344 4.899 4.556 -0.000 0.000 0.361 95 H C -1.561 173.885 175.328 0.198 0.000 1.108 95 H CA -0.895 55.199 56.048 0.077 0.000 1.201 95 H CB 2.236 32.067 29.762 0.115 0.000 1.681 95 H HN 0.793 nan 8.280 nan 0.000 0.534 96 W N 1.506 122.892 121.300 0.142 0.000 3.018 96 W HA 0.704 5.363 4.660 -0.001 0.000 0.352 96 W C -0.833 175.814 176.519 0.214 0.000 1.230 96 W CA -1.288 56.073 57.345 0.027 0.000 1.162 96 W CB 0.508 29.855 29.460 -0.188 0.000 1.483 96 W HN 0.704 nan 8.180 nan 0.000 0.584 97 G N -0.329 108.709 108.800 0.396 0.000 2.735 97 G HA2 0.433 4.393 3.960 -0.000 0.000 0.301 97 G HA3 0.433 4.393 3.960 -0.000 0.000 0.301 97 G C 0.212 175.359 174.900 0.411 0.000 1.279 97 G CA -0.435 44.922 45.100 0.427 0.000 1.019 97 G HN 0.930 nan 8.290 nan 0.000 0.497 98 S N -1.370 114.538 115.700 0.346 0.000 2.489 98 S HA 0.214 4.684 4.470 -0.000 0.000 0.228 98 S C 0.909 175.622 174.600 0.189 0.000 0.995 98 S CA 0.438 58.794 58.200 0.261 0.000 0.934 98 S CB 0.051 63.381 63.200 0.217 0.000 0.771 98 S HN 0.377 nan 8.310 nan 0.000 0.522 99 S N 1.047 116.847 115.700 0.166 0.000 2.570 99 S HA 0.403 4.873 4.470 -0.000 0.000 0.286 99 S C -0.449 174.200 174.600 0.081 0.000 1.099 99 S CA -0.721 57.543 58.200 0.107 0.000 0.913 99 S CB 1.828 65.079 63.200 0.086 0.000 1.085 99 S HN 0.074 nan 8.310 nan 0.000 0.480 100 D N 1.690 122.125 120.400 0.058 0.000 2.265 100 D HA -0.122 4.518 4.640 -0.000 0.000 0.208 100 D C 1.411 177.711 176.300 0.001 0.000 0.977 100 D CA 0.993 55.017 54.000 0.039 0.000 0.871 100 D CB -0.112 40.710 40.800 0.037 0.000 0.925 100 D HN 0.694 nan 8.370 nan 0.000 0.485 101 D N 0.259 120.652 120.400 -0.012 0.000 2.363 101 D HA -0.109 4.530 4.640 -0.000 0.000 0.226 101 D C 0.519 176.752 176.300 -0.111 0.000 1.020 101 D CA 0.249 54.216 54.000 -0.056 0.000 0.892 101 D CB 0.034 40.811 40.800 -0.038 0.000 0.900 101 D HN 0.416 nan 8.370 nan 0.000 0.531 102 Q N -3.141 116.588 119.800 -0.119 0.000 2.633 102 Q HA 0.495 4.835 4.340 -0.000 0.000 0.289 102 Q C -0.195 175.592 176.000 -0.355 0.000 0.940 102 Q CA -0.728 54.898 55.803 -0.295 0.000 0.785 102 Q CB 1.587 30.166 28.738 -0.264 0.000 1.467 102 Q HN -0.077 nan 8.270 nan 0.000 0.401 103 G N 0.445 108.762 108.800 -0.805 0.000 3.302 103 G HA2 -0.139 3.820 3.960 -0.000 0.000 0.216 103 G HA3 -0.139 3.820 3.960 -0.000 0.000 0.216 103 G C 0.010 174.655 174.900 -0.424 0.000 1.008 103 G CA 0.078 44.795 45.100 -0.638 0.000 0.852 103 G HN 1.155 nan 8.290 nan 0.000 0.485 104 S N 0.492 116.027 115.700 -0.276 0.000 2.580 104 S HA 0.562 5.032 4.470 -0.000 0.000 0.274 104 S C 0.845 175.431 174.600 -0.024 0.000 1.329 104 S CA 0.592 58.818 58.200 0.043 0.000 1.036 104 S CB 2.080 65.459 63.200 0.297 0.000 0.919 104 S HN 0.359 nan 8.310 nan 0.000 0.515 105 E N 1.052 121.338 120.200 0.142 0.000 2.075 105 E HA 0.016 4.366 4.350 -0.000 0.000 0.190 105 E C -0.113 176.484 176.600 -0.004 0.000 0.969 105 E CA 0.581 57.031 56.400 0.083 0.000 0.815 105 E CB -0.130 29.557 29.700 -0.020 0.000 0.776 105 E HN 0.785 nan 8.360 nan 0.000 0.457 106 H N 0.531 119.708 119.070 0.178 0.000 2.562 106 H HA 0.156 4.712 4.556 -0.000 0.000 0.352 106 H C -0.020 175.472 175.328 0.273 0.000 1.125 106 H CA 0.360 56.514 56.048 0.177 0.000 1.379 106 H CB 1.057 30.935 29.762 0.193 0.000 1.464 106 H HN -0.002 nan 8.280 nan 0.000 0.563 107 T N -0.768 113.905 114.554 0.198 0.000 2.907 107 T HA 0.564 4.914 4.350 -0.000 0.000 0.292 107 T C -0.849 173.830 174.700 -0.036 0.000 1.043 107 T CA -1.029 61.085 62.100 0.023 0.000 1.003 107 T CB 1.188 70.012 68.868 -0.074 0.000 1.084 107 T HN 0.265 nan 8.240 nan 0.000 0.483 108 V N 2.784 122.627 119.914 -0.119 0.000 2.334 108 V HA 0.333 4.453 4.120 -0.000 0.000 0.281 108 V C -0.270 175.729 176.094 -0.158 0.000 1.016 108 V CA -0.574 61.623 62.300 -0.172 0.000 0.832 108 V CB 0.536 32.327 31.823 -0.052 0.000 0.999 108 V HN 1.128 nan 8.190 nan 0.000 0.439 109 D N 4.648 124.949 120.400 -0.166 0.000 2.689 109 D HA -0.205 4.435 4.640 -0.000 0.000 0.237 109 D C 1.218 177.447 176.300 -0.118 0.000 1.148 109 D CA 0.991 54.917 54.000 -0.123 0.000 0.656 109 D CB -0.485 40.261 40.800 -0.091 0.000 1.050 109 D HN 0.867 nan 8.370 nan 0.000 0.426 110 R N -2.249 118.177 120.500 -0.123 0.000 3.977 110 R HA -0.255 4.085 4.340 -0.000 0.000 0.428 110 R C 0.753 176.960 176.300 -0.155 0.000 1.079 110 R CA 1.769 57.798 56.100 -0.117 0.000 1.269 110 R CB -0.991 29.254 30.300 -0.093 0.000 1.856 110 R HN 0.398 nan 8.270 nan 0.000 0.551 111 K N 2.330 122.610 120.400 -0.200 0.000 2.368 111 K HA 0.152 4.472 4.320 -0.000 0.000 0.282 111 K C -0.538 175.827 176.600 -0.392 0.000 1.035 111 K CA 0.323 56.427 56.287 -0.305 0.000 0.973 111 K CB 0.573 32.854 32.500 -0.365 0.000 0.957 111 K HN -0.026 nan 8.250 nan 0.000 0.474 112 K N 3.224 123.374 120.400 -0.416 0.000 2.221 112 K HA 0.241 4.561 4.320 -0.000 0.000 0.258 112 K C -1.104 175.205 176.600 -0.484 0.000 0.944 112 K CA -0.707 55.343 56.287 -0.394 0.000 0.823 112 K CB 1.175 33.471 32.500 -0.340 0.000 1.113 112 K HN 0.379 nan 8.250 nan 0.000 0.431 113 Y N -0.045 120.096 120.300 -0.266 0.000 2.480 113 Y HA 0.233 4.782 4.550 -0.000 0.000 0.323 113 Y C 1.424 177.259 175.900 -0.108 0.000 1.267 113 Y CA -0.259 57.742 58.100 -0.166 0.000 1.336 113 Y CB 1.081 39.463 38.460 -0.130 0.000 1.361 113 Y HN 0.746 nan 8.280 nan 0.000 0.518 114 A N 0.774 123.673 122.820 0.131 0.000 1.969 114 A HA 0.327 4.647 4.320 -0.000 0.000 0.218 114 A C 0.832 178.462 177.584 0.078 0.000 1.169 114 A CA 1.720 53.798 52.037 0.068 0.000 0.635 114 A CB -0.569 18.481 19.000 0.083 0.000 0.810 114 A HN 0.751 nan 8.150 nan 0.000 0.445 115 A N -1.795 121.110 122.820 0.141 0.000 2.581 115 A HA 0.676 4.996 4.320 -0.000 0.000 0.290 115 A C -1.025 176.706 177.584 0.245 0.000 1.119 115 A CA -0.233 51.896 52.037 0.154 0.000 0.670 115 A CB 0.785 19.795 19.000 0.016 0.000 1.280 115 A HN 0.217 nan 8.150 nan 0.000 0.425 116 E N -0.011 120.331 120.200 0.237 0.000 2.278 116 E HA 0.496 4.845 4.350 -0.000 0.000 0.272 116 E C -1.950 174.647 176.600 -0.004 0.000 0.890 116 E CA -0.633 55.859 56.400 0.154 0.000 0.770 116 E CB 1.714 31.496 29.700 0.137 0.000 1.212 116 E HN 0.758 nan 8.360 nan 0.000 0.415 117 L N 4.554 125.732 121.223 -0.074 0.000 2.312 117 L HA 0.427 4.766 4.340 -0.000 0.000 0.281 117 L C -1.451 175.298 176.870 -0.202 0.000 1.070 117 L CA 0.007 54.621 54.840 -0.376 0.000 0.805 117 L CB 0.934 42.751 42.059 -0.404 0.000 1.174 117 L HN 0.630 nan 8.230 nan 0.000 0.434 118 H N 5.415 124.292 119.070 -0.321 0.000 2.708 118 H HA 0.452 5.008 4.556 -0.000 0.000 0.320 118 H C -1.089 174.104 175.328 -0.226 0.000 0.991 118 H CA -0.841 55.089 56.048 -0.196 0.000 1.243 118 H CB 1.377 31.036 29.762 -0.172 0.000 1.446 118 H HN 0.502 nan 8.280 nan 0.000 0.502 119 L N 4.690 125.934 121.223 0.035 0.000 2.259 119 L HA 0.233 4.573 4.340 -0.000 0.000 0.288 119 L C -0.355 176.458 176.870 -0.095 0.000 1.051 119 L CA -0.585 54.250 54.840 -0.008 0.000 0.824 119 L CB 0.984 43.082 42.059 0.065 0.000 1.206 119 L HN 0.363 nan 8.230 nan 0.000 0.429 120 V N 3.032 122.873 119.914 -0.122 0.000 2.432 120 V HA 0.327 4.447 4.120 -0.000 0.000 0.275 120 V C -0.337 175.658 176.094 -0.165 0.000 1.043 120 V CA -0.530 61.752 62.300 -0.030 0.000 0.925 120 V CB 0.700 32.613 31.823 0.150 0.000 0.985 120 V HN 0.647 nan 8.190 nan 0.000 0.466 121 H N 3.280 122.472 119.070 0.203 0.000 2.821 121 H HA 0.689 5.245 4.556 -0.000 0.000 0.373 121 H C -0.776 174.830 175.328 0.464 0.000 1.165 121 H CA -0.762 55.440 56.048 0.258 0.000 1.154 121 H CB 1.617 31.465 29.762 0.143 0.000 1.765 121 H HN 0.773 nan 8.280 nan 0.000 0.549 122 W N 0.689 122.247 121.300 0.431 0.000 2.844 122 W HA 0.426 5.086 4.660 0.000 0.000 0.340 122 W C -0.824 175.723 176.519 0.048 0.000 1.093 122 W CA -0.908 56.615 57.345 0.297 0.000 1.212 122 W CB 1.034 30.661 29.460 0.278 0.000 1.422 122 W HN 0.451 nan 8.180 nan 0.000 0.515 123 N N 2.438 121.120 118.700 -0.031 0.000 2.427 123 N HA -0.045 4.694 4.740 -0.000 0.000 0.269 123 N C 1.451 176.862 175.510 -0.165 0.000 1.235 123 N CA 0.792 53.486 53.050 -0.595 0.000 0.934 123 N CB 1.101 39.287 38.487 -0.501 0.000 1.121 123 N HN 0.506 nan 8.380 nan 0.000 0.480 124 T N 0.819 115.128 114.554 -0.410 0.000 3.139 124 T HA -0.149 4.201 4.350 -0.000 0.000 0.267 124 T C 1.488 176.111 174.700 -0.129 0.000 1.164 124 T CA 0.888 62.832 62.100 -0.260 0.000 1.075 124 T CB -0.037 68.638 68.868 -0.321 0.000 0.904 124 T HN 0.588 nan 8.240 nan 0.000 0.540 125 K N -0.012 120.208 120.400 -0.301 0.000 2.360 125 K HA -0.107 4.213 4.320 -0.000 0.000 0.201 125 K C 0.807 177.109 176.600 -0.496 0.000 1.046 125 K CA 0.992 57.001 56.287 -0.463 0.000 0.945 125 K CB -0.143 31.923 32.500 -0.724 0.000 0.750 125 K HN 0.523 nan 8.250 nan 0.000 0.464 126 Y N -1.123 119.234 120.300 0.095 0.000 2.444 126 Y HA 0.254 4.804 4.550 -0.000 0.000 0.249 126 Y C 1.650 177.626 175.900 0.126 0.000 1.134 126 Y CA 0.242 58.401 58.100 0.097 0.000 1.261 126 Y CB 0.989 39.484 38.460 0.059 0.000 1.143 126 Y HN 0.281 nan 8.280 nan 0.000 0.523 127 G N 0.716 109.748 108.800 0.386 0.000 2.320 127 G HA2 -0.308 3.652 3.960 -0.000 0.000 0.242 127 G HA3 -0.308 3.652 3.960 -0.000 0.000 0.242 127 G C -0.172 174.800 174.900 0.120 0.000 1.033 127 G CA 0.465 45.734 45.100 0.281 0.000 0.620 127 G HN 0.536 nan 8.290 nan 0.000 0.517 128 D N -2.409 117.856 120.400 -0.226 0.000 2.706 128 D HA 0.491 5.131 4.640 -0.000 0.000 0.225 128 D C 0.472 176.141 176.300 -1.051 0.000 1.241 128 D CA -0.162 53.343 54.000 -0.826 0.000 0.784 128 D CB -0.033 40.564 40.800 -0.339 0.000 1.521 128 D HN 0.356 nan 8.370 nan 0.000 0.461 129 F N 1.994 120.977 119.950 -1.611 0.000 2.120 129 F HA -0.011 4.516 4.527 -0.000 0.000 0.300 129 F C 2.032 177.577 175.800 -0.425 0.000 1.095 129 F CA 2.534 59.908 58.000 -1.043 0.000 1.249 129 F CB -0.383 38.135 39.000 -0.803 0.000 0.995 129 F HN 0.543 nan 8.300 nan 0.000 0.480 130 G N -1.024 107.588 108.800 -0.313 0.000 2.421 130 G HA2 -0.240 3.719 3.960 -0.000 0.000 0.216 130 G HA3 -0.240 3.719 3.960 -0.000 0.000 0.216 130 G C 1.627 176.328 174.900 -0.332 0.000 1.171 130 G CA 1.320 46.254 45.100 -0.276 0.000 0.775 130 G HN 0.405 nan 8.290 nan 0.000 0.543 131 T N 1.616 115.997 114.554 -0.287 0.000 2.746 131 T HA 0.035 4.385 4.350 -0.000 0.000 0.267 131 T C 2.809 177.243 174.700 -0.444 0.000 1.039 131 T CA 1.468 63.406 62.100 -0.270 0.000 1.142 131 T CB -0.342 68.439 68.868 -0.145 0.000 0.866 131 T HN 0.369 nan 8.240 nan 0.000 0.444 132 A N 1.543 124.112 122.820 -0.419 0.000 1.902 132 A HA 0.180 4.500 4.320 -0.000 0.000 0.217 132 A C 2.594 179.904 177.584 -0.456 0.000 1.181 132 A CA 1.666 53.428 52.037 -0.458 0.000 0.623 132 A CB -1.052 17.975 19.000 0.045 0.000 0.818 132 A HN 0.501 nan 8.150 nan 0.000 0.443 133 A N -1.261 121.240 122.820 -0.533 0.000 2.186 133 A HA -0.129 4.191 4.320 -0.000 0.000 0.219 133 A C 1.857 179.253 177.584 -0.312 0.000 1.159 133 A CA 1.430 53.180 52.037 -0.478 0.000 0.680 133 A CB -0.286 18.325 19.000 -0.649 0.000 0.787 133 A HN 0.511 nan 8.150 nan 0.000 0.467 134 Q N -0.414 119.191 119.800 -0.326 0.000 2.360 134 Q HA 0.101 4.440 4.340 -0.000 0.000 0.202 134 Q C -0.208 175.653 176.000 -0.233 0.000 0.915 134 Q CA 0.477 56.135 55.803 -0.242 0.000 0.943 134 Q CB 0.374 28.977 28.738 -0.224 0.000 1.064 134 Q HN 0.638 nan 8.270 nan 0.000 0.511 135 Q N 0.618 120.237 119.800 -0.301 0.000 2.337 135 Q HA 0.248 4.588 4.340 -0.000 0.000 0.266 135 Q C -1.795 174.155 176.000 -0.084 0.000 1.023 135 Q CA -2.066 53.610 55.803 -0.211 0.000 0.829 135 Q CB 1.688 30.212 28.738 -0.357 0.000 1.306 135 Q HN -0.093 nan 8.270 nan 0.000 0.449 136 P HA -0.191 nan 4.420 nan 0.000 0.218 136 P C 0.366 177.698 177.300 0.054 0.000 1.146 136 P CA 1.509 64.618 63.100 0.015 0.000 0.813 136 P CB 0.365 32.082 31.700 0.028 0.000 0.778 137 D N -1.359 119.107 120.400 0.111 0.000 2.368 137 D HA 0.070 4.710 4.640 -0.000 0.000 0.218 137 D C 1.816 178.299 176.300 0.304 0.000 1.112 137 D CA 0.054 54.172 54.000 0.196 0.000 0.834 137 D CB -1.011 39.907 40.800 0.196 0.000 0.953 137 D HN 0.076 nan 8.370 nan 0.000 0.505 138 G N 0.497 109.418 108.800 0.203 0.000 2.403 138 G HA2 0.108 4.068 3.960 -0.000 0.000 0.216 138 G HA3 0.108 4.068 3.960 -0.000 0.000 0.216 138 G C 0.785 175.855 174.900 0.283 0.000 1.154 138 G CA 0.289 45.512 45.100 0.205 0.000 0.784 138 G HN 0.273 nan 8.290 nan 0.000 0.538 139 L N -0.234 121.121 121.223 0.220 0.000 2.341 139 L HA 0.775 5.115 4.340 -0.000 0.000 0.267 139 L C -0.523 176.392 176.870 0.075 0.000 1.009 139 L CA -1.142 53.835 54.840 0.229 0.000 0.819 139 L CB 2.434 44.519 42.059 0.043 0.000 1.323 139 L HN 0.036 nan 8.230 nan 0.000 0.425 140 A N 1.857 124.677 122.820 0.000 0.000 2.375 140 A HA 0.774 5.094 4.320 -0.000 0.000 0.295 140 A C -1.193 176.270 177.584 -0.202 0.000 1.066 140 A CA -0.452 51.378 52.037 -0.345 0.000 0.722 140 A CB 1.709 20.241 19.000 -0.780 0.000 1.206 140 A HN 0.358 nan 8.150 nan 0.000 0.435 141 V N 3.016 122.642 119.914 -0.481 0.000 2.487 141 V HA 0.400 4.520 4.120 -0.000 0.000 0.298 141 V C -0.277 175.602 176.094 -0.357 0.000 1.028 141 V CA -0.620 61.395 62.300 -0.476 0.000 0.860 141 V CB 1.733 32.879 31.823 -1.128 0.000 0.991 141 V HN 0.666 nan 8.190 nan 0.000 0.427 142 V N 4.073 123.953 119.914 -0.058 0.000 2.406 142 V HA 0.617 4.737 4.120 -0.000 0.000 0.272 142 V C 0.878 177.048 176.094 0.126 0.000 1.043 142 V CA -0.123 62.178 62.300 0.001 0.000 0.915 142 V CB 1.467 33.305 31.823 0.025 0.000 0.988 142 V HN 0.964 nan 8.190 nan 0.000 0.466 143 G N 3.815 112.730 108.800 0.190 0.000 2.348 143 G HA2 0.581 4.541 3.960 -0.000 0.000 0.312 143 G HA3 0.581 4.541 3.960 -0.000 0.000 0.312 143 G C -0.990 173.877 174.900 -0.055 0.000 1.126 143 G CA -0.341 44.910 45.100 0.252 0.000 0.865 143 G HN 0.569 nan 8.290 nan 0.000 0.474 144 V N 2.904 122.767 119.914 -0.084 0.000 2.482 144 V HA 0.337 4.457 4.120 -0.000 0.000 0.295 144 V C -0.782 175.236 176.094 -0.125 0.000 1.026 144 V CA -0.896 61.318 62.300 -0.143 0.000 0.856 144 V CB 1.013 32.804 31.823 -0.053 0.000 1.001 144 V HN 0.583 nan 8.190 nan 0.000 0.424 145 F N 4.627 124.532 119.950 -0.076 0.000 2.471 145 F HA 0.463 4.990 4.527 -0.000 0.000 0.353 145 F C 0.123 175.837 175.800 -0.143 0.000 1.113 145 F CA -0.589 57.278 58.000 -0.221 0.000 1.262 145 F CB 0.647 39.155 39.000 -0.820 0.000 1.146 145 F HN 0.210 nan 8.300 nan 0.000 0.578 146 L N 3.800 125.140 121.223 0.196 0.000 2.294 146 L HA 0.341 4.681 4.340 -0.000 0.000 0.283 146 L C -0.312 176.685 176.870 0.211 0.000 1.015 146 L CA -0.577 54.372 54.840 0.181 0.000 0.831 146 L CB 1.201 43.379 42.059 0.198 0.000 1.217 146 L HN 0.531 nan 8.230 nan 0.000 0.420 147 K N 3.292 123.817 120.400 0.208 0.000 2.235 147 K HA 0.665 4.985 4.320 -0.000 0.000 0.266 147 K C -0.321 176.383 176.600 0.174 0.000 0.980 147 K CA -0.921 55.542 56.287 0.294 0.000 0.849 147 K CB 1.753 34.495 32.500 0.402 0.000 1.098 147 K HN 0.282 nan 8.250 nan 0.000 0.445 148 V N 0.863 120.859 119.914 0.136 0.000 2.617 148 V HA 0.469 4.589 4.120 -0.000 0.000 0.304 148 V C 0.571 176.714 176.094 0.081 0.000 1.040 148 V CA 0.936 63.292 62.300 0.093 0.000 1.149 148 V CB -0.114 31.748 31.823 0.066 0.000 0.914 148 V HN 1.105 nan 8.190 nan 0.000 0.487 149 G N 3.266 112.109 108.800 0.072 0.000 2.623 149 G HA2 0.227 4.187 3.960 -0.000 0.000 0.085 149 G HA3 0.227 4.187 3.960 -0.000 0.000 0.085 149 G C -1.093 173.840 174.900 0.054 0.000 1.116 149 G CA -0.275 44.861 45.100 0.060 0.000 1.200 149 G HN 0.678 nan 8.290 nan 0.000 0.556 150 D N 1.729 122.160 120.400 0.053 0.000 2.399 150 D HA 0.530 5.170 4.640 -0.000 0.000 0.241 150 D C 0.922 177.254 176.300 0.053 0.000 1.133 150 D CA 0.722 54.751 54.000 0.047 0.000 0.890 150 D CB 1.315 42.142 40.800 0.044 0.000 1.201 150 D HN 0.627 nan 8.370 nan 0.000 0.432 151 A N 2.164 125.010 122.820 0.045 0.000 2.483 151 A HA 0.129 4.449 4.320 -0.000 0.000 0.238 151 A C 0.441 178.059 177.584 0.057 0.000 1.070 151 A CA -0.168 51.897 52.037 0.047 0.000 0.770 151 A CB 0.124 19.143 19.000 0.031 0.000 1.008 151 A HN 0.470 nan 8.150 nan 0.000 0.497 152 N N 1.735 120.478 118.700 0.071 0.000 2.476 152 N HA 0.358 5.098 4.740 -0.000 0.000 0.257 152 N C -2.285 173.277 175.510 0.087 0.000 0.970 152 N CA -2.134 50.968 53.050 0.087 0.000 0.938 152 N CB 1.658 40.217 38.487 0.119 0.000 1.144 152 N HN 0.129 nan 8.380 nan 0.000 0.500 153 P HA -0.052 nan 4.420 nan 0.000 0.218 153 P C 0.869 178.235 177.300 0.109 0.000 1.148 153 P CA 0.997 64.140 63.100 0.072 0.000 0.822 153 P CB 0.291 32.022 31.700 0.053 0.000 0.784 154 A N -0.917 121.980 122.820 0.129 0.000 2.024 154 A HA -0.161 4.159 4.320 -0.000 0.000 0.220 154 A C 1.916 179.700 177.584 0.333 0.000 1.164 154 A CA 1.416 53.566 52.037 0.188 0.000 0.643 154 A CB -1.506 17.590 19.000 0.160 0.000 0.806 154 A HN 0.104 nan 8.150 nan 0.000 0.451 155 L N -0.544 120.834 121.223 0.258 0.000 2.217 155 L HA -0.112 4.228 4.340 -0.000 0.000 0.211 155 L C 2.521 179.486 176.870 0.158 0.000 1.107 155 L CA 1.102 56.087 54.840 0.242 0.000 0.783 155 L CB -0.597 41.548 42.059 0.143 0.000 0.919 155 L HN 0.311 nan 8.230 nan 0.000 0.442 156 Q N 0.523 120.400 119.800 0.128 0.000 2.047 156 Q HA -0.296 4.043 4.340 -0.000 0.000 0.211 156 Q C 2.191 178.257 176.000 0.111 0.000 1.005 156 Q CA 1.917 57.765 55.803 0.075 0.000 0.866 156 Q CB -0.417 28.363 28.738 0.070 0.000 0.938 156 Q HN 0.514 nan 8.270 nan 0.000 0.414 157 K N -0.207 120.335 120.400 0.237 0.000 2.089 157 K HA -0.150 4.170 4.320 -0.000 0.000 0.210 157 K C 2.217 179.030 176.600 0.354 0.000 1.048 157 K CA 1.707 58.175 56.287 0.302 0.000 0.926 157 K CB -0.332 32.455 32.500 0.479 0.000 0.714 157 K HN 0.033 nan 8.250 nan 0.000 0.448 158 V N 1.344 121.416 119.914 0.265 0.000 2.307 158 V HA -0.217 3.903 4.120 -0.000 0.000 0.245 158 V C 2.194 178.129 176.094 -0.266 0.000 1.045 158 V CA 1.402 63.682 62.300 -0.033 0.000 1.024 158 V CB -0.401 31.437 31.823 0.024 0.000 0.651 158 V HN 0.174 nan 8.190 nan 0.000 0.449 159 L N 0.256 121.331 121.223 -0.248 0.000 2.046 159 L HA -0.167 4.173 4.340 -0.000 0.000 0.208 159 L C 2.178 178.888 176.870 -0.266 0.000 1.077 159 L CA 1.825 56.441 54.840 -0.372 0.000 0.747 159 L CB -1.316 40.548 42.059 -0.325 0.000 0.896 159 L HN 0.357 nan 8.230 nan 0.000 0.432 160 D N -0.583 119.740 120.400 -0.130 0.000 2.218 160 D HA -0.123 4.517 4.640 -0.000 0.000 0.204 160 D C 2.117 178.358 176.300 -0.098 0.000 0.976 160 D CA 1.301 55.249 54.000 -0.086 0.000 0.853 160 D CB 0.033 40.825 40.800 -0.014 0.000 0.939 160 D HN 0.351 nan 8.370 nan 0.000 0.481 161 A N 0.309 123.059 122.820 -0.116 0.000 2.072 161 A HA 0.027 4.347 4.320 -0.000 0.000 0.216 161 A C 2.269 179.685 177.584 -0.280 0.000 1.156 161 A CA 0.118 52.066 52.037 -0.149 0.000 0.701 161 A CB -0.447 18.459 19.000 -0.157 0.000 0.816 161 A HN 0.170 nan 8.150 nan 0.000 0.458 162 L N -0.171 120.823 121.223 -0.382 0.000 2.081 162 L HA -0.247 4.093 4.340 -0.000 0.000 0.212 162 L C 1.722 178.441 176.870 -0.250 0.000 1.080 162 L CA 1.573 56.169 54.840 -0.407 0.000 0.754 162 L CB -0.704 41.079 42.059 -0.461 0.000 0.893 162 L HN 0.344 nan 8.230 nan 0.000 0.433 163 D N -0.545 119.742 120.400 -0.189 0.000 2.263 163 D HA -0.109 4.530 4.640 -0.000 0.000 0.208 163 D C 2.092 178.328 176.300 -0.106 0.000 0.971 163 D CA 1.051 54.974 54.000 -0.129 0.000 0.867 163 D CB 0.136 40.875 40.800 -0.102 0.000 0.929 163 D HN 0.244 nan 8.370 nan 0.000 0.492 164 S N 0.150 115.781 115.700 -0.116 0.000 2.593 164 S HA 0.089 4.558 4.470 -0.000 0.000 0.217 164 S C 1.489 176.033 174.600 -0.093 0.000 0.966 164 S CA -0.159 57.988 58.200 -0.088 0.000 0.914 164 S CB 0.286 63.443 63.200 -0.072 0.000 0.776 164 S HN 0.407 nan 8.310 nan 0.000 0.523 165 I N -2.447 118.050 120.570 -0.122 0.000 3.007 165 I HA 0.532 4.702 4.170 -0.000 0.000 0.333 165 I C 0.864 176.931 176.117 -0.083 0.000 1.489 165 I CA -0.465 60.773 61.300 -0.103 0.000 0.906 165 I CB 0.599 38.517 38.000 -0.137 0.000 1.702 165 I HN -0.219 nan 8.210 nan 0.000 0.548 166 K N 2.136 122.492 120.400 -0.073 0.000 2.044 166 K HA -0.051 4.269 4.320 -0.000 0.000 0.210 166 K C 0.930 177.513 176.600 -0.029 0.000 1.049 166 K CA 2.313 58.567 56.287 -0.055 0.000 0.927 166 K CB -0.292 32.178 32.500 -0.049 0.000 0.713 166 K HN 0.741 nan 8.250 nan 0.000 0.443 167 T N -1.675 112.867 114.554 -0.020 0.000 2.925 167 T HA 0.273 4.623 4.350 -0.000 0.000 0.285 167 T C -0.462 174.237 174.700 -0.001 0.000 1.021 167 T CA -1.086 61.011 62.100 -0.005 0.000 1.042 167 T CB 1.422 70.288 68.868 -0.003 0.000 1.037 167 T HN 0.162 nan 8.240 nan 0.000 0.481 168 K N 0.546 120.949 120.400 0.006 0.000 2.511 168 K HA 0.149 4.469 4.320 -0.000 0.000 0.277 168 K C 1.490 178.093 176.600 0.004 0.000 1.025 168 K CA 1.468 57.756 56.287 0.002 0.000 1.112 168 K CB -0.817 31.672 32.500 -0.018 0.000 0.859 168 K HN 1.168 nan 8.250 nan 0.000 0.485 169 G N 3.069 111.875 108.800 0.011 0.000 2.253 169 G HA2 -0.344 3.615 3.960 -0.000 0.000 0.251 169 G HA3 -0.344 3.615 3.960 -0.000 0.000 0.251 169 G C 0.123 175.024 174.900 0.001 0.000 0.998 169 G CA 0.543 45.650 45.100 0.012 0.000 0.621 169 G HN 0.676 nan 8.290 nan 0.000 0.524 170 K N 1.410 121.805 120.400 -0.007 0.000 2.326 170 K HA 0.505 4.825 4.320 -0.000 0.000 0.275 170 K C 0.659 177.242 176.600 -0.028 0.000 1.018 170 K CA 0.522 56.798 56.287 -0.018 0.000 0.962 170 K CB 0.362 32.847 32.500 -0.026 0.000 0.953 170 K HN 0.587 nan 8.250 nan 0.000 0.475 171 S N 1.321 117.002 115.700 -0.031 0.000 2.661 171 S HA 0.591 5.061 4.470 -0.000 0.000 0.285 171 S C -0.782 173.794 174.600 -0.040 0.000 1.138 171 S CA -0.789 57.386 58.200 -0.040 0.000 0.855 171 S CB 2.105 65.288 63.200 -0.029 0.000 1.136 171 S HN 0.593 nan 8.310 nan 0.000 0.484 172 T N 0.044 114.573 114.554 -0.041 0.000 2.889 172 T HA 0.420 4.769 4.350 -0.000 0.000 0.315 172 T C -1.944 172.770 174.700 0.022 0.000 1.291 172 T CA -0.478 61.612 62.100 -0.016 0.000 1.028 172 T CB 1.649 70.501 68.868 -0.025 0.000 1.235 172 T HN 0.808 nan 8.240 nan 0.000 0.491 173 D N 1.336 121.756 120.400 0.035 0.000 2.458 173 D HA 0.264 4.904 4.640 -0.000 0.000 0.243 173 D C -0.929 175.453 176.300 0.137 0.000 1.146 173 D CA 0.520 54.551 54.000 0.051 0.000 0.877 173 D CB 0.203 41.014 40.800 0.019 0.000 1.176 173 D HN 0.338 nan 8.370 nan 0.000 0.461 174 F N 5.543 125.446 119.950 -0.078 0.000 2.708 174 F HA 0.324 4.851 4.527 -0.000 0.000 0.344 174 F C -2.526 173.239 175.800 -0.058 0.000 1.447 174 F CA -1.866 56.087 58.000 -0.077 0.000 1.140 174 F CB 1.080 40.001 39.000 -0.131 0.000 1.657 174 F HN 0.212 nan 8.300 nan 0.000 0.598 175 P HA 0.153 nan 4.420 nan 0.000 0.278 175 P C -0.468 176.727 177.300 -0.175 0.000 1.258 175 P CA 0.016 63.031 63.100 -0.142 0.000 0.811 175 P CB 0.822 32.471 31.700 -0.085 0.000 1.063 176 N N -1.450 117.204 118.700 -0.077 0.000 2.716 176 N HA -0.234 4.506 4.740 -0.000 0.000 0.250 176 N C -0.725 174.779 175.510 -0.010 0.000 1.033 176 N CA 0.810 53.838 53.050 -0.036 0.000 0.727 176 N CB -1.800 36.656 38.487 -0.053 0.000 0.950 176 N HN 0.460 nan 8.380 nan 0.000 0.541 177 F N 1.551 121.457 119.950 -0.073 0.000 2.404 177 F HA 0.252 4.779 4.527 0.000 0.000 0.354 177 F C 0.426 176.382 175.800 0.261 0.000 1.122 177 F CA -1.168 56.873 58.000 0.067 0.000 1.080 177 F CB 0.833 39.951 39.000 0.197 0.000 1.131 177 F HN -0.095 nan 8.300 nan 0.000 0.471 178 D N 8.855 129.039 120.400 -0.360 0.000 2.365 178 D HA 0.216 4.856 4.640 -0.000 0.000 0.237 178 D C -1.696 174.534 176.300 -0.117 0.000 1.190 178 D CA -2.594 51.328 54.000 -0.129 0.000 0.867 178 D CB 1.338 42.047 40.800 -0.152 0.000 1.050 178 D HN 0.270 nan 8.370 nan 0.000 0.491 179 P HA -0.070 nan 4.420 nan 0.000 0.225 179 P C 1.239 178.595 177.300 0.092 0.000 1.148 179 P CA 0.631 63.806 63.100 0.125 0.000 0.779 179 P CB 0.213 31.717 31.700 -0.326 0.000 0.780 180 G N 0.853 109.755 108.800 0.170 0.000 2.534 180 G HA2 -0.176 3.784 3.960 -0.000 0.000 0.217 180 G HA3 -0.176 3.784 3.960 -0.000 0.000 0.217 180 G C 1.652 176.590 174.900 0.064 0.000 1.128 180 G CA 0.818 46.039 45.100 0.203 0.000 0.784 180 G HN 0.445 nan 8.290 nan 0.000 0.542 181 S N 0.084 115.776 115.700 -0.012 0.000 2.507 181 S HA 0.129 4.598 4.470 -0.000 0.000 0.235 181 S C 1.689 176.319 174.600 0.049 0.000 0.988 181 S CA 0.316 58.499 58.200 -0.028 0.000 0.944 181 S CB -0.156 62.952 63.200 -0.153 0.000 0.762 181 S HN 0.261 nan 8.310 nan 0.000 0.526 182 L N 0.839 122.105 121.223 0.071 0.000 2.818 182 L HA 0.472 4.812 4.340 -0.000 0.000 0.243 182 L C -0.253 176.644 176.870 0.045 0.000 1.185 182 L CA -0.135 54.756 54.840 0.085 0.000 0.988 182 L CB 0.008 42.092 42.059 0.041 0.000 1.292 182 L HN 0.236 nan 8.230 nan 0.000 0.519 183 L N 1.280 122.529 121.223 0.043 0.000 2.325 183 L HA 0.509 4.849 4.340 -0.000 0.000 0.278 183 L C -1.912 174.972 176.870 0.023 0.000 1.023 183 L CA -1.804 53.051 54.840 0.025 0.000 0.811 183 L CB 1.699 43.768 42.059 0.017 0.000 1.249 183 L HN -0.117 nan 8.230 nan 0.000 0.431 184 P HA 0.080 nan 4.420 nan 0.000 0.274 184 P C -0.182 177.123 177.300 0.008 0.000 1.256 184 P CA -0.457 62.653 63.100 0.018 0.000 0.795 184 P CB 1.056 32.766 31.700 0.015 0.000 1.038 185 N N -0.672 118.035 118.700 0.011 0.000 2.142 185 N HA -0.028 4.712 4.740 -0.000 0.000 0.186 185 N C 0.126 175.637 175.510 0.001 0.000 1.023 185 N CA 0.835 53.888 53.050 0.005 0.000 0.852 185 N CB 0.008 38.501 38.487 0.008 0.000 0.998 185 N HN 0.140 nan 8.380 nan 0.000 0.424 186 V N 2.470 122.385 119.914 0.001 0.000 2.465 186 V HA 0.166 4.285 4.120 -0.000 0.000 0.279 186 V C 0.958 177.054 176.094 0.003 0.000 1.045 186 V CA -0.148 62.152 62.300 -0.000 0.000 0.938 186 V CB 1.708 33.524 31.823 -0.012 0.000 0.986 186 V HN 0.138 nan 8.190 nan 0.000 0.467 187 L N 3.051 124.291 121.223 0.028 0.000 2.848 187 L HA 0.303 4.642 4.340 -0.000 0.000 0.240 187 L C 0.050 177.008 176.870 0.146 0.000 1.232 187 L CA -0.326 54.547 54.840 0.055 0.000 1.031 187 L CB -0.150 41.930 42.059 0.034 0.000 1.338 187 L HN 0.608 nan 8.230 nan 0.000 0.509 188 D N 1.169 121.598 120.400 0.049 0.000 2.449 188 D HA 0.199 4.839 4.640 -0.000 0.000 0.236 188 D C -0.414 175.842 176.300 -0.073 0.000 1.149 188 D CA 0.836 54.814 54.000 -0.037 0.000 0.878 188 D CB 0.506 41.186 40.800 -0.200 0.000 1.198 188 D HN 0.171 nan 8.370 nan 0.000 0.446 189 Y N -1.576 118.620 120.300 -0.174 0.000 2.638 189 Y HA 0.625 5.175 4.550 -0.000 0.000 0.335 189 Y C -1.670 174.110 175.900 -0.199 0.000 1.155 189 Y CA -1.468 56.493 58.100 -0.232 0.000 1.046 189 Y CB 0.997 39.410 38.460 -0.077 0.000 1.303 189 Y HN 0.241 nan 8.280 nan 0.000 0.460 190 W N 1.139 122.616 121.300 0.294 0.000 2.606 190 W HA 0.640 5.300 4.660 -0.000 0.000 0.332 190 W C -0.750 175.994 176.519 0.375 0.000 1.052 190 W CA -0.780 56.707 57.345 0.237 0.000 1.223 190 W CB 2.335 31.901 29.460 0.177 0.000 1.383 190 W HN 0.742 nan 8.180 nan 0.000 0.524 191 T N 2.898 117.803 114.554 0.586 0.000 2.912 191 T HA 0.685 5.034 4.350 -0.000 0.000 0.299 191 T C -1.684 173.296 174.700 0.467 0.000 1.052 191 T CA -0.201 62.180 62.100 0.468 0.000 0.996 191 T CB 1.351 70.442 68.868 0.372 0.000 1.070 191 T HN 0.314 nan 8.240 nan 0.000 0.465 192 Y N 1.842 122.286 120.300 0.239 0.000 2.641 192 Y HA 0.754 5.304 4.550 -0.000 0.000 0.333 192 Y C -3.278 172.755 175.900 0.223 0.000 1.174 192 Y CA -2.559 55.660 58.100 0.197 0.000 1.057 192 Y CB 0.574 39.136 38.460 0.170 0.000 1.322 192 Y HN 0.398 nan 8.280 nan 0.000 0.457 193 P HA 0.497 nan 4.420 nan 0.000 0.287 193 P C -0.447 176.888 177.300 0.060 0.000 1.281 193 P CA 0.469 63.586 63.100 0.027 0.000 0.781 193 P CB 1.884 33.644 31.700 0.100 0.000 0.903 194 G N 1.833 110.657 108.800 0.039 0.000 2.896 194 G HA2 0.645 4.604 3.960 -0.000 0.000 0.247 194 G HA3 0.645 4.604 3.960 -0.000 0.000 0.247 194 G C -0.981 174.063 174.900 0.239 0.000 1.187 194 G CA -0.350 44.893 45.100 0.238 0.000 0.837 194 G HN 0.656 nan 8.290 nan 0.000 0.559 195 S N -1.532 114.396 115.700 0.379 0.000 2.720 195 S HA 0.727 5.197 4.470 -0.000 0.000 0.287 195 S C -0.636 174.186 174.600 0.369 0.000 1.168 195 S CA -0.764 57.589 58.200 0.254 0.000 0.832 195 S CB 1.049 64.343 63.200 0.157 0.000 1.166 195 S HN 0.619 nan 8.310 nan 0.000 0.493 196 L N 1.517 122.851 121.223 0.185 0.000 2.439 196 L HA 0.287 4.627 4.340 -0.000 0.000 0.269 196 L C 1.693 178.687 176.870 0.205 0.000 1.179 196 L CA 0.008 54.971 54.840 0.205 0.000 0.828 196 L CB 0.771 42.867 42.059 0.062 0.000 1.106 196 L HN 1.085 nan 8.230 nan 0.000 0.467 197 T N -3.358 111.371 114.554 0.292 0.000 3.144 197 T HA 0.070 4.420 4.350 -0.000 0.000 0.249 197 T C 0.483 175.261 174.700 0.130 0.000 1.089 197 T CA 0.068 62.308 62.100 0.232 0.000 0.989 197 T CB -0.447 68.559 68.868 0.230 0.000 0.992 197 T HN 0.726 nan 8.240 nan 0.000 0.540 198 T N -1.170 113.283 114.554 -0.169 0.000 2.906 198 T HA 0.629 4.979 4.350 -0.000 0.000 0.295 198 T C -3.410 170.580 174.700 -1.184 0.000 1.061 198 T CA -2.450 59.152 62.100 -0.831 0.000 1.000 198 T CB 1.860 70.335 68.868 -0.655 0.000 1.103 198 T HN -0.237 nan 8.240 nan 0.000 0.486 199 P HA 0.118 nan 4.420 nan 0.000 0.266 199 P C -1.518 175.032 177.300 -1.250 0.000 1.193 199 P CA -1.069 60.829 63.100 -2.003 0.000 0.770 199 P CB 0.114 29.897 31.700 -3.196 0.000 0.836 200 P HA -0.025 nan 4.420 nan 0.000 0.239 200 P C 0.263 177.295 177.300 -0.448 0.000 1.184 200 P CA 0.539 63.245 63.100 -0.657 0.000 0.760 200 P CB -0.114 31.450 31.700 -0.227 0.000 0.884 201 L N -2.811 118.144 121.223 -0.447 0.000 3.843 201 L HA -0.199 4.141 4.340 -0.000 0.000 0.411 201 L C 0.347 177.166 176.870 -0.084 0.000 1.205 201 L CA -0.017 54.690 54.840 -0.221 0.000 0.945 201 L CB -2.307 39.642 42.059 -0.183 0.000 1.929 201 L HN 0.076 nan 8.230 nan 0.000 0.934 202 L N 0.866 122.035 121.223 -0.091 0.000 2.490 202 L HA 0.010 4.350 4.340 -0.000 0.000 0.274 202 L C 1.248 178.108 176.870 -0.017 0.000 1.201 202 L CA 0.433 55.239 54.840 -0.056 0.000 0.869 202 L CB 0.201 42.203 42.059 -0.094 0.000 1.123 202 L HN 0.167 nan 8.230 nan 0.000 0.484 203 E N 1.981 122.180 120.200 -0.001 0.000 1.979 203 E HA 0.054 4.404 4.350 -0.000 0.000 0.285 203 E C 0.133 176.731 176.600 -0.003 0.000 1.188 203 E CA -0.082 56.334 56.400 0.027 0.000 1.214 203 E CB 0.147 29.874 29.700 0.044 0.000 1.210 203 E HN 0.648 nan 8.360 nan 0.000 0.477 204 S N -0.926 114.756 115.700 -0.029 0.000 2.819 204 S HA 0.155 4.625 4.470 -0.000 0.000 0.249 204 S C 0.285 174.850 174.600 -0.060 0.000 1.030 204 S CA -0.489 57.679 58.200 -0.052 0.000 1.052 204 S CB 0.491 63.626 63.200 -0.108 0.000 1.017 204 S HN 0.055 nan 8.310 nan 0.000 0.576 205 V N 2.454 122.315 119.914 -0.089 0.000 2.427 205 V HA 0.453 4.573 4.120 -0.000 0.000 0.286 205 V C -0.010 175.924 176.094 -0.267 0.000 1.034 205 V CA -0.280 61.877 62.300 -0.237 0.000 0.893 205 V CB 1.419 32.972 31.823 -0.450 0.000 0.982 205 V HN 0.344 nan 8.190 nan 0.000 0.452 206 T N 4.898 119.266 114.554 -0.311 0.000 2.762 206 T HA 0.275 4.624 4.350 -0.000 0.000 0.303 206 T C -0.431 174.032 174.700 -0.395 0.000 0.977 206 T CA -0.083 61.856 62.100 -0.268 0.000 0.961 206 T CB -0.026 68.693 68.868 -0.248 0.000 0.944 206 T HN 0.566 nan 8.240 nan 0.000 0.481 207 W N 3.599 124.681 121.300 -0.363 0.000 2.238 207 W HA 0.490 5.150 4.660 -0.001 0.000 0.321 207 W C 0.220 176.619 176.519 -0.201 0.000 1.293 207 W CA -0.630 56.513 57.345 -0.337 0.000 1.204 207 W CB 0.460 29.586 29.460 -0.557 0.000 1.167 207 W HN 0.464 nan 8.180 nan 0.000 0.553 208 I N 5.564 126.173 120.570 0.064 0.000 2.563 208 I HA 0.102 4.272 4.170 -0.000 0.000 0.276 208 I C -0.443 175.732 176.117 0.097 0.000 1.074 208 I CA -0.939 60.355 61.300 -0.010 0.000 1.124 208 I CB 0.456 38.270 38.000 -0.311 0.000 1.225 208 I HN 0.074 nan 8.210 nan 0.000 0.482 209 V N 5.145 125.184 119.914 0.208 0.000 2.364 209 V HA 0.494 4.614 4.120 -0.000 0.000 0.272 209 V C 0.163 176.336 176.094 0.131 0.000 1.036 209 V CA -0.645 61.718 62.300 0.105 0.000 0.880 209 V CB 0.953 32.792 31.823 0.027 0.000 0.991 209 V HN 0.441 nan 8.190 nan 0.000 0.460 210 L N 4.806 126.021 121.223 -0.015 0.000 2.453 210 L HA 0.299 4.639 4.340 -0.000 0.000 0.272 210 L C 1.576 178.403 176.870 -0.072 0.000 1.182 210 L CA -0.081 54.736 54.840 -0.039 0.000 0.858 210 L CB 0.472 42.502 42.059 -0.048 0.000 1.120 210 L HN 0.750 nan 8.230 nan 0.000 0.474 211 K N 1.217 121.451 120.400 -0.277 0.000 2.155 211 K HA -0.003 4.317 4.320 -0.000 0.000 0.203 211 K C 0.052 176.651 176.600 -0.001 0.000 1.052 211 K CA 0.682 56.733 56.287 -0.393 0.000 0.948 211 K CB 0.178 32.236 32.500 -0.738 0.000 0.728 211 K HN 0.534 nan 8.250 nan 0.000 0.448 212 E N 2.422 122.610 120.200 -0.021 0.000 2.167 212 E HA 0.166 4.516 4.350 -0.000 0.000 0.284 212 E C -2.291 174.337 176.600 0.047 0.000 1.016 212 E CA -2.070 54.349 56.400 0.031 0.000 0.817 212 E CB 1.146 30.850 29.700 0.006 0.000 1.080 212 E HN 0.125 nan 8.360 nan 0.000 0.397 213 P HA 0.337 nan 4.420 nan 0.000 0.280 213 P C 0.064 177.396 177.300 0.053 0.000 1.272 213 P CA -0.515 62.602 63.100 0.028 0.000 0.819 213 P CB 1.055 32.696 31.700 -0.098 0.000 1.122 214 I N -2.929 117.683 120.570 0.070 0.000 2.822 214 I HA 0.607 4.777 4.170 -0.000 0.000 0.312 214 I C 0.273 176.455 176.117 0.108 0.000 1.011 214 I CA -0.960 60.393 61.300 0.088 0.000 1.105 214 I CB 1.704 39.766 38.000 0.104 0.000 1.291 214 I HN 0.165 nan 8.210 nan 0.000 0.474 215 S N 1.473 117.238 115.700 0.107 0.000 2.693 215 S HA 0.742 5.212 4.470 -0.000 0.000 0.276 215 S C -0.723 173.952 174.600 0.125 0.000 1.192 215 S CA -0.489 57.778 58.200 0.111 0.000 0.994 215 S CB 1.535 64.789 63.200 0.090 0.000 1.012 215 S HN 0.664 nan 8.310 nan 0.000 0.550 216 V N 2.168 122.152 119.914 0.117 0.000 3.023 216 V HA 0.583 4.702 4.120 -0.000 0.000 0.294 216 V C -0.604 175.545 176.094 0.092 0.000 1.324 216 V CA -0.379 61.992 62.300 0.119 0.000 0.979 216 V CB 2.029 33.943 31.823 0.151 0.000 1.093 216 V HN 1.098 nan 8.190 nan 0.000 0.434 217 S N 3.559 119.303 115.700 0.073 0.000 2.632 217 S HA 0.368 4.838 4.470 -0.000 0.000 0.271 217 S C 1.313 175.944 174.600 0.052 0.000 1.260 217 S CA 0.422 58.654 58.200 0.053 0.000 1.010 217 S CB 1.564 64.785 63.200 0.035 0.000 0.965 217 S HN 1.309 nan 8.310 nan 0.000 0.534 218 S N 1.132 116.857 115.700 0.042 0.000 2.383 218 S HA -0.192 4.278 4.470 -0.000 0.000 0.229 218 S C 1.783 176.400 174.600 0.028 0.000 1.030 218 S CA 1.800 60.024 58.200 0.040 0.000 1.002 218 S CB -0.680 62.538 63.200 0.032 0.000 0.829 218 S HN 0.796 nan 8.310 nan 0.000 0.467 219 Q N 0.788 120.597 119.800 0.016 0.000 2.084 219 Q HA -0.065 4.275 4.340 -0.000 0.000 0.202 219 Q C 2.419 178.406 176.000 -0.023 0.000 0.978 219 Q CA 1.677 57.478 55.803 -0.004 0.000 0.844 219 Q CB -0.299 28.434 28.738 -0.009 0.000 0.898 219 Q HN 0.628 nan 8.270 nan 0.000 0.426 220 Q N -0.575 119.216 119.800 -0.015 0.000 2.124 220 Q HA -0.101 4.239 4.340 -0.000 0.000 0.202 220 Q C 1.882 177.861 176.000 -0.035 0.000 0.977 220 Q CA 0.969 56.738 55.803 -0.056 0.000 0.850 220 Q CB -0.060 28.668 28.738 -0.017 0.000 0.901 220 Q HN 0.375 nan 8.270 nan 0.000 0.429 221 M N 0.271 119.917 119.600 0.078 0.000 2.267 221 M HA -0.138 4.342 4.480 -0.000 0.000 0.263 221 M C 2.009 178.343 176.300 0.057 0.000 1.063 221 M CA 1.310 56.706 55.300 0.160 0.000 1.090 221 M CB -0.782 31.881 32.600 0.104 0.000 1.392 221 M HN 0.268 nan 8.290 nan 0.000 0.422 222 L N -0.541 120.679 121.223 -0.005 0.000 2.083 222 L HA -0.227 4.113 4.340 -0.000 0.000 0.209 222 L C 2.511 179.324 176.870 -0.095 0.000 1.083 222 L CA 0.902 55.726 54.840 -0.028 0.000 0.752 222 L CB -0.725 41.318 42.059 -0.027 0.000 0.899 222 L HN 0.213 nan 8.230 nan 0.000 0.433 223 K N 0.036 120.324 120.400 -0.186 0.000 2.063 223 K HA -0.152 4.168 4.320 -0.000 0.000 0.208 223 K C 2.051 178.412 176.600 -0.398 0.000 1.048 223 K CA 1.536 57.638 56.287 -0.309 0.000 0.928 223 K CB -0.630 31.610 32.500 -0.433 0.000 0.713 223 K HN 0.162 nan 8.250 nan 0.000 0.442 224 F N 1.502 121.164 119.950 -0.478 0.000 2.091 224 F HA -0.172 4.355 4.527 -0.001 0.000 0.299 224 F C 2.193 177.647 175.800 -0.577 0.000 1.103 224 F CA 1.431 58.913 58.000 -0.863 0.000 1.228 224 F CB -0.382 37.688 39.000 -1.551 0.000 0.984 224 F HN 0.009 nan 8.300 nan 0.000 0.477 225 R N -0.305 120.124 120.500 -0.118 0.000 2.339 225 R HA -0.031 4.309 4.340 -0.000 0.000 0.199 225 R C 1.589 177.918 176.300 0.047 0.000 1.018 225 R CA 1.222 57.383 56.100 0.102 0.000 1.036 225 R CB -0.775 29.607 30.300 0.136 0.000 0.899 225 R HN 0.365 nan 8.270 nan 0.000 0.473 226 T N -2.464 112.069 114.554 -0.035 0.000 3.107 226 T HA 0.203 4.553 4.350 -0.000 0.000 0.249 226 T C 0.813 175.489 174.700 -0.040 0.000 1.096 226 T CA -0.170 61.905 62.100 -0.042 0.000 1.012 226 T CB 0.135 68.953 68.868 -0.083 0.000 0.977 226 T HN -0.009 nan 8.240 nan 0.000 0.527 227 L N 1.967 123.179 121.223 -0.018 0.000 2.472 227 L HA 0.389 4.729 4.340 -0.000 0.000 0.260 227 L C 0.535 177.379 176.870 -0.044 0.000 1.209 227 L CA -0.685 54.148 54.840 -0.012 0.000 0.817 227 L CB 0.308 42.422 42.059 0.091 0.000 1.106 227 L HN 0.210 nan 8.230 nan 0.000 0.479 228 N N -0.064 118.608 118.700 -0.047 0.000 2.372 228 N HA 0.197 4.937 4.740 -0.000 0.000 0.285 228 N C 0.225 175.727 175.510 -0.013 0.000 1.008 228 N CA -0.371 52.661 53.050 -0.031 0.000 0.880 228 N CB 1.280 39.771 38.487 0.007 0.000 1.239 228 N HN 0.309 nan 8.380 nan 0.000 0.484 229 F N 1.521 121.491 119.950 0.033 0.000 2.234 229 F HA 0.103 4.630 4.527 -0.001 0.000 0.299 229 F C 1.127 176.880 175.800 -0.079 0.000 1.087 229 F CA 0.651 58.636 58.000 -0.024 0.000 1.340 229 F CB -0.165 38.822 39.000 -0.022 0.000 1.031 229 F HN 0.417 nan 8.300 nan 0.000 0.500 230 N N -0.765 118.023 118.700 0.147 0.000 2.476 230 N HA 0.531 5.271 4.740 -0.000 0.000 0.275 230 N C -0.492 175.033 175.510 0.025 0.000 1.190 230 N CA -0.515 52.567 53.050 0.053 0.000 0.977 230 N CB 0.946 39.464 38.487 0.051 0.000 1.200 230 N HN -0.013 nan 8.380 nan 0.000 0.515 231 A N 0.462 123.287 122.820 0.008 0.000 2.293 231 A HA 0.196 4.516 4.320 -0.000 0.000 0.302 231 A C -0.085 177.504 177.584 0.008 0.000 1.119 231 A CA -0.556 51.484 52.037 0.005 0.000 0.823 231 A CB 0.319 19.319 19.000 0.001 0.000 1.097 231 A HN 0.631 nan 8.150 nan 0.000 0.491 232 E N -0.202 120.001 120.200 0.005 0.000 2.481 232 E HA 0.285 4.635 4.350 -0.000 0.000 0.263 232 E C 1.057 177.660 176.600 0.006 0.000 0.992 232 E CA 1.268 57.671 56.400 0.005 0.000 0.938 232 E CB 0.234 29.935 29.700 0.001 0.000 0.933 232 E HN 1.314 nan 8.360 nan 0.000 0.453 233 G N 2.613 111.417 108.800 0.007 0.000 2.213 233 G HA2 -0.247 3.713 3.960 -0.000 0.000 0.226 233 G HA3 -0.247 3.713 3.960 -0.000 0.000 0.226 233 G C 0.083 174.988 174.900 0.010 0.000 0.992 233 G CA 0.039 45.144 45.100 0.007 0.000 0.632 233 G HN 0.528 nan 8.290 nan 0.000 0.511 234 E N 0.614 120.821 120.200 0.012 0.000 2.264 234 E HA 0.527 4.877 4.350 -0.000 0.000 0.260 234 E C -2.619 173.994 176.600 0.021 0.000 0.961 234 E CA -2.138 54.271 56.400 0.015 0.000 0.834 234 E CB 1.276 30.985 29.700 0.014 0.000 1.230 234 E HN 0.077 nan 8.360 nan 0.000 0.412 235 P HA -0.025 nan 4.420 nan 0.000 0.268 235 P C -0.734 176.591 177.300 0.042 0.000 1.204 235 P CA 0.145 63.263 63.100 0.031 0.000 0.768 235 P CB 0.423 32.142 31.700 0.032 0.000 0.842 236 E N 2.553 122.777 120.200 0.041 0.000 2.415 236 E HA 0.100 4.450 4.350 -0.000 0.000 0.263 236 E C -0.882 175.764 176.600 0.077 0.000 0.995 236 E CA 0.067 56.497 56.400 0.051 0.000 0.915 236 E CB 0.203 29.927 29.700 0.039 0.000 0.951 236 E HN 0.393 nan 8.360 nan 0.000 0.449 237 L N 6.542 127.830 121.223 0.108 0.000 2.457 237 L HA 0.306 4.646 4.340 -0.000 0.000 0.266 237 L C -0.679 176.300 176.870 0.183 0.000 0.979 237 L CA -0.625 54.322 54.840 0.179 0.000 0.857 237 L CB 1.083 43.290 42.059 0.246 0.000 1.213 237 L HN 0.544 nan 8.230 nan 0.000 0.418 238 L N 3.584 124.890 121.223 0.138 0.000 2.426 238 L HA 0.214 4.554 4.340 -0.000 0.000 0.271 238 L C 0.697 177.558 176.870 -0.015 0.000 1.169 238 L CA 0.264 55.141 54.840 0.062 0.000 0.836 238 L CB 0.894 42.999 42.059 0.078 0.000 1.112 238 L HN 0.662 nan 8.230 nan 0.000 0.465 239 M N 3.351 122.796 119.600 -0.259 0.000 3.442 239 M HA 0.010 4.490 4.480 -0.000 0.000 0.232 239 M C 0.459 176.811 176.300 0.087 0.000 1.508 239 M CA -0.345 54.573 55.300 -0.637 0.000 1.647 239 M CB 0.158 32.490 32.600 -0.448 0.000 1.126 239 M HN 0.567 nan 8.290 nan 0.000 0.557 240 L N 1.779 123.109 121.223 0.179 0.000 2.095 240 L HA 0.225 4.565 4.340 -0.000 0.000 0.204 240 L C 0.869 177.927 176.870 0.313 0.000 1.080 240 L CA 0.868 55.885 54.840 0.294 0.000 0.759 240 L CB -0.512 41.688 42.059 0.236 0.000 0.914 240 L HN 0.578 nan 8.230 nan 0.000 0.439 241 A N -0.410 122.516 122.820 0.178 0.000 2.488 241 A HA 0.634 4.954 4.320 -0.000 0.000 0.298 241 A C -0.390 177.056 177.584 -0.230 0.000 1.044 241 A CA -0.395 51.672 52.037 0.049 0.000 0.693 241 A CB 0.700 19.782 19.000 0.137 0.000 1.272 241 A HN 0.413 nan 8.150 nan 0.000 0.402 242 N N 1.375 119.739 118.700 -0.558 0.000 2.547 242 N HA 0.154 4.894 4.740 -0.000 0.000 0.285 242 N C -0.571 174.530 175.510 -0.680 0.000 1.600 242 N CA -0.533 51.757 53.050 -1.267 0.000 0.872 242 N CB 0.625 38.575 38.487 -0.896 0.000 1.412 242 N HN 0.776 nan 8.380 nan 0.000 0.489 243 W N 0.870 121.992 121.300 -0.296 0.000 2.606 243 W HA 0.574 5.234 4.660 0.000 0.000 0.332 243 W C -0.713 175.930 176.519 0.207 0.000 1.052 243 W CA -1.032 56.348 57.345 0.059 0.000 1.223 243 W CB 0.750 30.228 29.460 0.030 0.000 1.383 243 W HN -0.117 nan 8.180 nan 0.000 0.524 244 R N 4.490 125.214 120.500 0.374 0.000 2.368 244 R HA 0.400 4.740 4.340 -0.000 0.000 0.302 244 R C -2.115 174.315 176.300 0.216 0.000 1.002 244 R CA -1.536 54.654 56.100 0.150 0.000 0.929 244 R CB 1.616 32.039 30.300 0.205 0.000 1.073 244 R HN 0.225 nan 8.270 nan 0.000 0.464 245 P HA 0.090 nan 4.420 nan 0.000 0.276 245 P C -0.971 176.374 177.300 0.074 0.000 1.261 245 P CA -0.361 62.878 63.100 0.232 0.000 0.800 245 P CB 0.630 32.391 31.700 0.101 0.000 1.066 246 A N 1.630 124.481 122.820 0.052 0.000 2.565 246 A HA 0.080 4.400 4.320 -0.000 0.000 0.237 246 A C 0.533 178.089 177.584 -0.047 0.000 1.053 246 A CA 0.315 52.328 52.037 -0.040 0.000 0.755 246 A CB -0.515 18.456 19.000 -0.050 0.000 0.980 246 A HN 0.434 nan 8.150 nan 0.000 0.506 247 Q N 0.921 120.683 119.800 -0.063 0.000 2.241 247 Q HA 0.455 4.795 4.340 -0.000 0.000 0.262 247 Q C -2.519 173.454 176.000 -0.045 0.000 1.014 247 Q CA -2.195 53.583 55.803 -0.041 0.000 0.885 247 Q CB 0.149 28.880 28.738 -0.013 0.000 1.311 247 Q HN 0.461 nan 8.270 nan 0.000 0.461 248 P HA -0.039 nan 4.420 nan 0.000 0.262 248 P C 0.539 177.825 177.300 -0.024 0.000 1.199 248 P CA 0.038 63.120 63.100 -0.029 0.000 0.763 248 P CB 0.350 32.039 31.700 -0.019 0.000 0.790 249 L N 4.187 125.383 121.223 -0.046 0.000 2.131 249 L HA -0.185 4.155 4.340 -0.000 0.000 0.210 249 L C 1.222 178.090 176.870 -0.004 0.000 1.092 249 L CA 1.804 56.615 54.840 -0.048 0.000 0.759 249 L CB -0.500 41.510 42.059 -0.083 0.000 0.903 249 L HN 0.329 nan 8.230 nan 0.000 0.435 250 K N -1.017 119.379 120.400 -0.005 0.000 3.985 250 K HA -0.280 4.040 4.320 -0.000 0.000 0.174 250 K C 0.513 177.118 176.600 0.008 0.000 1.037 250 K CA 1.841 58.133 56.287 0.007 0.000 0.526 250 K CB -1.690 30.825 32.500 0.025 0.000 0.711 250 K HN 0.404 nan 8.250 nan 0.000 0.689 251 N N 1.687 120.401 118.700 0.023 0.000 2.305 251 N HA 0.111 4.851 4.740 -0.000 0.000 0.248 251 N C -0.299 175.235 175.510 0.040 0.000 1.290 251 N CA -0.049 53.015 53.050 0.024 0.000 0.873 251 N CB 0.938 39.438 38.487 0.023 0.000 1.261 251 N HN 0.223 nan 8.380 nan 0.000 0.504 252 R N 0.797 121.329 120.500 0.054 0.000 2.679 252 R HA 0.155 4.495 4.340 -0.000 0.000 0.269 252 R C 0.398 176.744 176.300 0.076 0.000 1.076 252 R CA 0.121 56.276 56.100 0.092 0.000 1.160 252 R CB 0.920 31.312 30.300 0.152 0.000 1.054 252 R HN 0.141 nan 8.270 nan 0.000 0.507 253 Q N 1.525 121.391 119.800 0.110 0.000 2.316 253 Q HA 0.325 4.665 4.340 -0.000 0.000 0.264 253 Q C -1.418 174.671 176.000 0.148 0.000 0.987 253 Q CA -0.675 55.188 55.803 0.099 0.000 0.852 253 Q CB 1.772 30.566 28.738 0.093 0.000 1.287 253 Q HN 0.337 nan 8.270 nan 0.000 0.448 254 V N 4.721 124.701 119.914 0.109 0.000 2.370 254 V HA 0.471 4.591 4.120 -0.000 0.000 0.279 254 V C -0.294 175.910 176.094 0.184 0.000 1.029 254 V CA -0.575 61.822 62.300 0.162 0.000 0.870 254 V CB 1.282 33.124 31.823 0.033 0.000 0.984 254 V HN 0.767 nan 8.190 nan 0.000 0.451 255 R N 2.515 123.161 120.500 0.244 0.000 2.668 255 R HA 0.788 5.127 4.340 -0.000 0.000 0.279 255 R C 0.206 176.664 176.300 0.263 0.000 0.976 255 R CA -0.332 55.895 56.100 0.212 0.000 0.978 255 R CB 1.830 32.239 30.300 0.180 0.000 1.133 255 R HN 0.883 nan 8.270 nan 0.000 0.484 256 G N 1.065 109.971 108.800 0.176 0.000 2.495 256 G HA2 0.577 4.537 3.960 -0.000 0.000 0.318 256 G HA3 0.577 4.537 3.960 -0.000 0.000 0.318 256 G C -1.831 172.987 174.900 -0.136 0.000 1.257 256 G CA -0.399 44.742 45.100 0.069 0.000 0.962 256 G HN 0.408 nan 8.290 nan 0.000 0.483 257 F N 2.986 122.575 119.950 -0.602 0.000 2.520 257 F HA 0.611 5.138 4.527 -0.000 0.000 0.322 257 F C -2.112 173.390 175.800 -0.497 0.000 1.103 257 F CA -2.733 54.895 58.000 -0.618 0.000 0.926 257 F CB 3.329 41.703 39.000 -1.043 0.000 1.154 257 F HN 0.264 nan 8.300 nan 0.000 0.453 258 P HA 0.036 nan 4.420 nan 0.000 0.245 258 P C -0.884 176.061 177.300 -0.591 0.000 1.212 258 P CA 0.822 63.065 63.100 -1.430 0.000 0.774 258 P CB 0.236 31.249 31.700 -1.144 0.000 0.999 259 K N 0.000 120.176 120.400 -0.374 0.000 2.780 259 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 259 K CA 0.000 56.179 56.287 -0.179 0.000 0.838 259 K CB 0.000 32.412 32.500 -0.147 0.000 1.064 259 K HN 0.000 nan 8.250 nan 0.000 0.543