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 9ca2_1_A DATA FIRST_RESID 5 DATA SEQUENCE WGYGKHNGPE HWHKDFPIAK GERQSPVDID THTAKYDPSL KPLSVSYDQA DATA SEQUENCE TSLRILNNGH AFNVEFDDSQ DKAVLKGGPL DGTYRLIQFH FHWGSLDGQG DATA SEQUENCE SEHTVDKKKY AAELHLVHWN TXKYGDFGKA VQQPDGLAYL GIFLKVGSAK DATA SEQUENCE PGLQKVVDVL DSIKTKGKSA DFTNFDPRGL LPESLDYWTY PGSLTTPPLL DATA SEQUENCE ECVTWIVLKE PISVSSEQVL KFRKLNFNGE GEPEELMVDN WRPAQPLKNR DATA SEQUENCE QIKASF 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 5 W HA 0.000 nan 4.660 nan 0.000 0.303 5 W C 0.000 176.424 176.519 -0.158 0.000 1.175 5 W CA 0.000 57.282 57.345 -0.105 0.000 1.226 5 W CB 0.000 29.225 29.460 -0.392 0.000 1.126 6 G N 0.309 109.138 108.800 0.048 0.000 2.529 6 G HA2 0.461 4.416 3.960 -0.007 0.000 0.238 6 G HA3 0.461 4.416 3.960 -0.007 0.000 0.238 6 G C -2.044 172.687 174.900 -0.281 0.000 1.207 6 G CA -0.330 44.595 45.100 -0.291 0.000 0.928 6 G HN 0.481 nan 8.290 nan 0.000 0.495 7 Y N 0.840 121.101 120.300 -0.065 0.000 2.641 7 Y HA 0.461 4.999 4.550 -0.020 0.000 0.248 7 Y C 1.574 177.418 175.900 -0.093 0.000 1.170 7 Y CA -0.148 57.930 58.100 -0.036 0.000 1.201 7 Y CB 1.014 39.453 38.460 -0.034 0.000 1.232 7 Y HN 0.682 nan 8.280 nan 0.000 0.537 8 G N 0.240 109.028 108.800 -0.020 0.000 2.563 8 G HA2 0.109 4.064 3.960 -0.007 0.000 0.283 8 G HA3 0.109 4.064 3.960 -0.007 0.000 0.283 8 G C 0.833 175.699 174.900 -0.057 0.000 1.309 8 G CA -0.362 44.724 45.100 -0.023 0.000 1.022 8 G HN 0.215 nan 8.290 nan 0.000 0.501 9 K N -1.505 118.826 120.400 -0.115 0.000 2.167 9 K HA -0.008 4.307 4.320 -0.007 0.000 0.203 9 K C 1.893 178.316 176.600 -0.296 0.000 1.052 9 K CA 1.168 57.327 56.287 -0.214 0.000 0.956 9 K CB -0.087 32.212 32.500 -0.336 0.000 0.735 9 K HN 0.644 nan 8.250 nan 0.000 0.451 10 H N -0.807 118.199 119.070 -0.106 0.000 2.563 10 H HA 0.092 4.642 4.556 -0.010 0.000 0.264 10 H C 0.400 175.358 175.328 -0.618 0.000 0.957 10 H CA 0.830 56.692 56.048 -0.311 0.000 1.173 10 H CB 0.371 30.031 29.762 -0.170 0.000 1.420 10 H HN 0.373 nan 8.280 nan 0.000 0.551 11 N N -0.426 118.128 118.700 -0.243 0.000 2.167 11 N HA 0.086 4.822 4.740 -0.007 0.000 0.234 11 N C 0.699 176.276 175.510 0.111 0.000 1.312 11 N CA 0.191 53.181 53.050 -0.101 0.000 0.861 11 N CB -0.135 38.336 38.487 -0.026 0.000 1.217 11 N HN 0.137 nan 8.380 nan 0.000 0.504 12 G N 1.587 110.418 108.800 0.053 0.000 2.699 12 G HA2 0.219 4.174 3.960 -0.007 0.000 0.246 12 G HA3 0.219 4.174 3.960 -0.007 0.000 0.246 12 G C -1.392 173.265 174.900 -0.405 0.000 1.219 12 G CA -0.789 44.280 45.100 -0.052 0.000 0.866 12 G HN -0.036 nan 8.290 nan 0.000 0.572 13 P HA -0.174 nan 4.420 nan 0.000 0.217 13 P C 1.682 178.441 177.300 -0.901 0.000 1.148 13 P CA 1.596 63.586 63.100 -1.849 0.000 0.834 13 P CB 0.146 31.078 31.700 -1.280 0.000 0.783 14 E N -1.484 118.447 120.200 -0.448 0.000 2.516 14 E HA -0.188 4.157 4.350 -0.007 0.000 0.199 14 E C 0.998 177.480 176.600 -0.198 0.000 1.069 14 E CA 1.174 57.411 56.400 -0.271 0.000 0.876 14 E CB -1.043 28.496 29.700 -0.269 0.000 0.843 14 E HN 0.488 nan 8.360 nan 0.000 0.530 15 H N -1.733 117.320 119.070 -0.029 0.000 2.986 15 H HA 0.084 4.637 4.556 -0.005 0.000 0.267 15 H C 0.760 176.210 175.328 0.203 0.000 1.072 15 H CA -0.184 55.921 56.048 0.094 0.000 1.202 15 H CB 0.110 29.930 29.762 0.097 0.000 1.535 15 H HN 0.163 nan 8.280 nan 0.000 0.522 16 W N 1.864 123.272 121.300 0.179 0.000 2.392 16 W HA -0.134 4.523 4.660 -0.005 0.000 0.279 16 W C 2.308 178.931 176.519 0.173 0.000 1.225 16 W CA 1.304 58.751 57.345 0.170 0.000 1.233 16 W CB -1.241 28.252 29.460 0.055 0.000 1.122 16 W HN 0.560 nan 8.180 nan 0.000 0.561 17 H N -0.465 118.772 119.070 0.278 0.000 2.489 17 H HA -0.035 4.516 4.556 -0.007 0.000 0.293 17 H C 1.734 177.127 175.328 0.107 0.000 1.066 17 H CA 1.872 58.018 56.048 0.162 0.000 1.305 17 H CB -0.549 29.257 29.762 0.073 0.000 1.386 17 H HN 0.032 nan 8.280 nan 0.000 0.551 18 K N -0.123 120.032 120.400 -0.409 0.000 2.228 18 K HA -0.056 4.260 4.320 -0.007 0.000 0.202 18 K C 1.049 177.528 176.600 -0.200 0.000 1.051 18 K CA 1.231 57.316 56.287 -0.336 0.000 0.960 18 K CB 0.334 32.646 32.500 -0.312 0.000 0.743 18 K HN 0.448 nan 8.250 nan 0.000 0.458 19 D N -0.842 119.430 120.400 -0.212 0.000 2.380 19 D HA 0.051 4.687 4.640 -0.007 0.000 0.212 19 D C -0.340 175.423 176.300 -0.896 0.000 1.021 19 D CA 0.623 54.280 54.000 -0.572 0.000 0.884 19 D CB 0.593 40.978 40.800 -0.693 0.000 1.001 19 D HN 0.040 nan 8.370 nan 0.000 0.506 20 F N 0.902 120.839 119.950 -0.022 0.000 2.660 20 F HA 0.292 4.813 4.527 -0.009 0.000 0.352 20 F C -1.817 174.004 175.800 0.034 0.000 1.257 20 F CA -1.961 56.024 58.000 -0.026 0.000 1.200 20 F CB 1.584 40.528 39.000 -0.093 0.000 1.473 20 F HN -0.245 nan 8.300 nan 0.000 0.561 21 P HA -0.246 nan 4.420 nan 0.000 0.219 21 P C 1.904 179.279 177.300 0.126 0.000 1.144 21 P CA 1.393 64.564 63.100 0.119 0.000 0.806 21 P CB 0.509 32.246 31.700 0.062 0.000 0.771 22 I N -1.085 119.563 120.570 0.130 0.000 2.916 22 I HA -0.139 4.026 4.170 -0.007 0.000 0.267 22 I C 1.907 178.085 176.117 0.103 0.000 1.263 22 I CA 0.665 62.024 61.300 0.099 0.000 1.471 22 I CB -0.216 37.834 38.000 0.083 0.000 1.089 22 I HN -0.135 nan 8.210 nan 0.000 0.468 23 A N 0.373 123.283 122.820 0.150 0.000 2.131 23 A HA -0.164 4.151 4.320 -0.007 0.000 0.220 23 A C 1.947 179.586 177.584 0.092 0.000 1.158 23 A CA 1.258 53.386 52.037 0.151 0.000 0.665 23 A CB -0.322 18.829 19.000 0.251 0.000 0.795 23 A HN 0.461 nan 8.150 nan 0.000 0.460 24 K N -0.139 120.306 120.400 0.075 0.000 2.455 24 K HA 0.189 4.504 4.320 -0.007 0.000 0.206 24 K C 0.938 177.553 176.600 0.025 0.000 1.027 24 K CA 0.225 56.529 56.287 0.027 0.000 1.113 24 K CB 0.600 33.103 32.500 0.006 0.000 0.850 24 K HN 0.366 nan 8.250 nan 0.000 0.503 25 G N 1.315 110.139 108.800 0.040 0.000 2.712 25 G HA2 -0.075 3.881 3.960 -0.007 0.000 0.258 25 G HA3 -0.075 3.881 3.960 -0.007 0.000 0.258 25 G C 0.620 175.537 174.900 0.029 0.000 1.241 25 G CA -0.249 44.872 45.100 0.036 0.000 0.923 25 G HN 0.079 nan 8.290 nan 0.000 0.548 26 E N -0.589 119.630 120.200 0.032 0.000 2.385 26 E HA -0.013 4.333 4.350 -0.007 0.000 0.194 26 E C 1.266 177.896 176.600 0.050 0.000 1.013 26 E CA 0.367 56.787 56.400 0.033 0.000 0.866 26 E CB 0.294 30.012 29.700 0.030 0.000 0.832 26 E HN 0.659 nan 8.360 nan 0.000 0.500 27 R N 0.616 121.155 120.500 0.064 0.000 2.674 27 R HA 0.281 4.617 4.340 -0.007 0.000 0.270 27 R C -0.182 176.187 176.300 0.114 0.000 1.492 27 R CA -0.411 55.751 56.100 0.103 0.000 1.624 27 R CB 0.414 30.782 30.300 0.112 0.000 1.307 27 R HN -0.242 nan 8.270 nan 0.000 0.683 28 Q N 0.866 120.717 119.800 0.086 0.000 2.260 28 Q HA 0.415 4.751 4.340 -0.007 0.000 0.242 28 Q C -0.517 175.523 176.000 0.067 0.000 0.932 28 Q CA -0.255 55.589 55.803 0.068 0.000 0.891 28 Q CB 2.207 30.967 28.738 0.037 0.000 1.222 28 Q HN 0.399 nan 8.270 nan 0.000 0.453 29 S N 2.189 117.905 115.700 0.027 0.000 2.542 29 S HA 0.627 5.092 4.470 -0.007 0.000 0.293 29 S C -2.392 172.119 174.600 -0.149 0.000 1.089 29 S CA -1.094 57.044 58.200 -0.104 0.000 0.961 29 S CB 2.130 65.214 63.200 -0.193 0.000 1.062 29 S HN 0.429 nan 8.310 nan 0.000 0.483 30 P HA 0.531 nan 4.420 nan 0.000 0.282 30 P C -0.900 176.160 177.300 -0.399 0.000 1.287 30 P CA -0.477 62.233 63.100 -0.650 0.000 0.792 30 P CB 0.732 31.900 31.700 -0.887 0.000 1.163 31 V N -3.679 115.962 119.914 -0.454 0.000 3.160 31 V HA 0.609 4.725 4.120 -0.007 0.000 0.310 31 V C -1.016 174.957 176.094 -0.201 0.000 1.181 31 V CA -1.060 61.057 62.300 -0.305 0.000 1.047 31 V CB 1.599 33.155 31.823 -0.445 0.000 1.068 31 V HN 0.470 nan 8.190 nan 0.000 0.441 32 D N 0.721 121.015 120.400 -0.176 0.000 2.210 32 D HA 0.536 5.171 4.640 -0.007 0.000 0.249 32 D C -0.567 175.620 176.300 -0.188 0.000 1.078 32 D CA -0.258 53.662 54.000 -0.133 0.000 0.875 32 D CB 1.195 41.930 40.800 -0.109 0.000 1.175 32 D HN 0.670 nan 8.370 nan 0.000 0.440 33 I N 3.223 123.664 120.570 -0.214 0.000 2.306 33 I HA 0.160 4.325 4.170 -0.007 0.000 0.288 33 I C -0.259 175.661 176.117 -0.328 0.000 1.036 33 I CA -0.698 60.383 61.300 -0.364 0.000 1.221 33 I CB 1.202 38.813 38.000 -0.648 0.000 1.385 33 I HN 0.354 nan 8.210 nan 0.000 0.472 34 D N 5.154 125.412 120.400 -0.238 0.000 2.393 34 D HA 0.035 4.670 4.640 -0.007 0.000 0.232 34 D C 1.418 177.625 176.300 -0.155 0.000 1.192 34 D CA -0.297 53.624 54.000 -0.131 0.000 0.882 34 D CB 1.209 41.971 40.800 -0.064 0.000 1.038 34 D HN 0.653 nan 8.370 nan 0.000 0.499 35 T N 1.106 115.551 114.554 -0.182 0.000 2.977 35 T HA -0.164 4.182 4.350 -0.007 0.000 0.271 35 T C 1.304 175.870 174.700 -0.223 0.000 1.105 35 T CA 1.015 63.017 62.100 -0.163 0.000 1.116 35 T CB -0.234 68.567 68.868 -0.111 0.000 0.878 35 T HN 0.480 nan 8.240 nan 0.000 0.509 36 H N 0.465 119.546 119.070 0.019 0.000 2.547 36 H HA 0.183 4.735 4.556 -0.007 0.000 0.272 36 H C 2.038 177.370 175.328 0.006 0.000 0.971 36 H CA 1.391 57.451 56.048 0.020 0.000 1.245 36 H CB 0.156 29.924 29.762 0.011 0.000 1.440 36 H HN 0.464 nan 8.280 nan 0.000 0.540 37 T N 0.450 115.053 114.554 0.082 0.000 3.044 37 T HA 0.205 4.551 4.350 -0.007 0.000 0.255 37 T C 1.250 175.960 174.700 0.016 0.000 1.073 37 T CA 0.331 62.454 62.100 0.037 0.000 1.125 37 T CB -0.018 68.855 68.868 0.008 0.000 0.908 37 T HN 0.297 nan 8.240 nan 0.000 0.480 38 A N 2.236 125.054 122.820 -0.004 0.000 2.561 38 A HA 0.278 4.594 4.320 -0.007 0.000 0.234 38 A C 0.516 178.121 177.584 0.034 0.000 1.055 38 A CA 0.201 52.245 52.037 0.013 0.000 0.756 38 A CB 0.127 19.149 19.000 0.036 0.000 0.986 38 A HN 0.068 nan 8.150 nan 0.000 0.505 39 K N 2.276 122.700 120.400 0.039 0.000 2.293 39 K HA 0.200 4.515 4.320 -0.007 0.000 0.267 39 K C -1.297 175.319 176.600 0.027 0.000 1.010 39 K CA -0.466 55.844 56.287 0.039 0.000 0.875 39 K CB 0.892 33.409 32.500 0.028 0.000 1.106 39 K HN 0.685 nan 8.250 nan 0.000 0.450 40 Y N 3.535 123.786 120.300 -0.083 0.000 2.605 40 Y HA 0.027 4.573 4.550 -0.008 0.000 0.336 40 Y C -0.312 175.546 175.900 -0.071 0.000 1.111 40 Y CA -0.034 57.992 58.100 -0.124 0.000 1.422 40 Y CB 0.429 38.809 38.460 -0.134 0.000 1.193 40 Y HN 0.455 nan 8.280 nan 0.000 0.526 41 D N 9.377 129.376 120.400 -0.668 0.000 2.414 41 D HA 0.277 4.912 4.640 -0.007 0.000 0.232 41 D C -1.970 173.843 176.300 -0.812 0.000 1.070 41 D CA -2.703 50.969 54.000 -0.547 0.000 0.839 41 D CB 1.792 42.442 40.800 -0.249 0.000 1.079 41 D HN 0.348 nan 8.370 nan 0.000 0.521 42 P HA -0.119 nan 4.420 nan 0.000 0.218 42 P C 0.993 178.169 177.300 -0.206 0.000 1.149 42 P CA 0.787 63.624 63.100 -0.438 0.000 0.817 42 P CB 0.002 31.622 31.700 -0.134 0.000 0.785 43 S N -1.726 113.875 115.700 -0.166 0.000 2.660 43 S HA 0.039 4.505 4.470 -0.007 0.000 0.223 43 S C 0.681 175.239 174.600 -0.069 0.000 0.963 43 S CA -0.251 57.898 58.200 -0.085 0.000 0.932 43 S CB -1.091 62.072 63.200 -0.060 0.000 0.775 43 S HN -0.066 nan 8.310 nan 0.000 0.531 44 L N 2.667 123.826 121.223 -0.106 0.000 2.281 44 L HA 0.455 4.791 4.340 -0.007 0.000 0.285 44 L C -0.122 176.750 176.870 0.003 0.000 1.074 44 L CA -0.115 54.702 54.840 -0.039 0.000 0.817 44 L CB 0.894 42.888 42.059 -0.107 0.000 1.168 44 L HN 0.120 nan 8.230 nan 0.000 0.434 45 K N 5.571 126.002 120.400 0.053 0.000 2.126 45 K HA 0.438 4.754 4.320 -0.007 0.000 0.257 45 K C -2.289 174.379 176.600 0.113 0.000 1.007 45 K CA -1.501 54.818 56.287 0.054 0.000 0.928 45 K CB 0.036 32.551 32.500 0.025 0.000 1.013 45 K HN 0.382 nan 8.250 nan 0.000 0.473 46 P HA 0.027 nan 4.420 nan 0.000 0.271 46 P C -0.539 176.787 177.300 0.043 0.000 1.218 46 P CA -0.225 62.933 63.100 0.097 0.000 0.780 46 P CB 0.460 32.186 31.700 0.043 0.000 0.901 47 L N 1.562 122.806 121.223 0.035 0.000 2.456 47 L HA 0.150 4.486 4.340 -0.007 0.000 0.272 47 L C 0.873 177.668 176.870 -0.125 0.000 1.189 47 L CA 0.530 55.298 54.840 -0.121 0.000 0.846 47 L CB 0.418 42.362 42.059 -0.193 0.000 1.111 47 L HN 0.383 nan 8.230 nan 0.000 0.475 48 S N 2.829 118.425 115.700 -0.173 0.000 2.653 48 S HA 0.458 4.923 4.470 -0.007 0.000 0.272 48 S C -0.765 173.688 174.600 -0.246 0.000 1.221 48 S CA -0.674 57.425 58.200 -0.168 0.000 1.149 48 S CB 0.523 63.646 63.200 -0.128 0.000 1.029 48 S HN 0.269 nan 8.310 nan 0.000 0.481 49 V N 4.430 124.166 119.914 -0.296 0.000 2.350 49 V HA 0.510 4.625 4.120 -0.007 0.000 0.276 49 V C 0.005 175.829 176.094 -0.450 0.000 1.028 49 V CA -0.599 61.396 62.300 -0.508 0.000 0.860 49 V CB 1.415 32.878 31.823 -0.600 0.000 0.990 49 V HN 0.800 nan 8.190 nan 0.000 0.453 50 S N 4.751 120.198 115.700 -0.422 0.000 2.269 50 S HA 0.436 4.902 4.470 -0.007 0.000 0.194 50 S C -0.441 174.138 174.600 -0.036 0.000 1.547 50 S CA -0.378 57.705 58.200 -0.195 0.000 1.186 50 S CB 0.069 63.212 63.200 -0.096 0.000 1.069 50 S HN 0.666 nan 8.310 nan 0.000 0.473 51 Y N 1.498 121.778 120.300 -0.033 0.000 2.607 51 Y HA 0.138 4.686 4.550 -0.004 0.000 0.266 51 Y C 1.756 177.656 175.900 -0.000 0.000 1.178 51 Y CA -1.665 56.422 58.100 -0.023 0.000 1.226 51 Y CB -0.422 38.014 38.460 -0.039 0.000 1.144 51 Y HN 0.545 nan 8.280 nan 0.000 0.528 52 D N -0.352 120.120 120.400 0.120 0.000 2.178 52 D HA -0.219 4.416 4.640 -0.007 0.000 0.201 52 D C 1.235 177.579 176.300 0.074 0.000 0.980 52 D CA 1.042 55.085 54.000 0.071 0.000 0.842 52 D CB 0.120 40.938 40.800 0.032 0.000 0.948 52 D HN 0.260 nan 8.370 nan 0.000 0.472 53 Q N 0.451 120.303 119.800 0.086 0.000 2.246 53 Q HA 0.359 4.695 4.340 -0.007 0.000 0.202 53 Q C -0.147 175.921 176.000 0.114 0.000 0.883 53 Q CA -0.257 55.595 55.803 0.081 0.000 0.952 53 Q CB 0.415 29.190 28.738 0.062 0.000 1.078 53 Q HN 0.361 nan 8.270 nan 0.000 0.493 54 A N -0.039 122.873 122.820 0.153 0.000 2.555 54 A HA 0.307 4.622 4.320 -0.007 0.000 0.233 54 A C -0.178 177.556 177.584 0.251 0.000 1.060 54 A CA 0.493 52.669 52.037 0.231 0.000 0.759 54 A CB 0.262 19.415 19.000 0.254 0.000 0.995 54 A HN 0.248 nan 8.150 nan 0.000 0.506 55 T N 1.900 116.654 114.554 0.334 0.000 3.089 55 T HA 0.430 4.775 4.350 -0.007 0.000 0.340 55 T C -0.104 174.605 174.700 0.015 0.000 1.008 55 T CA -0.054 62.138 62.100 0.154 0.000 1.096 55 T CB 0.547 69.480 68.868 0.108 0.000 1.024 55 T HN 0.999 nan 8.240 nan 0.000 0.477 56 S N 2.919 118.452 115.700 -0.279 0.000 2.580 56 S HA 0.581 5.046 4.470 -0.007 0.000 0.274 56 S C 0.790 175.226 174.600 -0.274 0.000 1.329 56 S CA -0.808 56.982 58.200 -0.684 0.000 1.036 56 S CB 0.986 63.773 63.200 -0.689 0.000 0.919 56 S HN 0.576 nan 8.310 nan 0.000 0.515 57 L N 0.660 121.748 121.223 -0.224 0.000 2.586 57 L HA 0.396 4.731 4.340 -0.007 0.000 0.204 57 L C 0.638 177.484 176.870 -0.040 0.000 1.053 57 L CA -0.111 54.674 54.840 -0.093 0.000 0.856 57 L CB 0.057 42.080 42.059 -0.061 0.000 1.192 57 L HN 0.843 nan 8.230 nan 0.000 0.484 58 R N -0.733 119.738 120.500 -0.048 0.000 2.728 58 R HA 0.574 4.909 4.340 -0.007 0.000 0.274 58 R C -1.467 174.782 176.300 -0.085 0.000 1.030 58 R CA -0.608 55.487 56.100 -0.008 0.000 0.876 58 R CB 1.477 31.761 30.300 -0.028 0.000 1.259 58 R HN -0.049 nan 8.270 nan 0.000 0.468 59 I N 1.158 121.643 120.570 -0.140 0.000 2.465 59 I HA 0.643 4.809 4.170 -0.007 0.000 0.291 59 I C -1.671 174.350 176.117 -0.159 0.000 1.014 59 I CA -1.410 59.736 61.300 -0.256 0.000 1.093 59 I CB 1.857 39.528 38.000 -0.548 0.000 1.267 59 I HN 0.693 nan 8.210 nan 0.000 0.431 60 L N 7.830 128.986 121.223 -0.112 0.000 2.422 60 L HA 0.552 4.888 4.340 -0.007 0.000 0.264 60 L C -1.435 175.410 176.870 -0.042 0.000 0.984 60 L CA -0.331 54.461 54.840 -0.079 0.000 0.819 60 L CB 1.921 43.933 42.059 -0.079 0.000 1.330 60 L HN 0.575 nan 8.230 nan 0.000 0.410 61 N N 2.489 121.160 118.700 -0.047 0.000 2.527 61 N HA 0.192 4.927 4.740 -0.007 0.000 0.236 61 N C -0.317 175.151 175.510 -0.069 0.000 0.999 61 N CA -0.274 52.758 53.050 -0.028 0.000 0.935 61 N CB 0.604 39.078 38.487 -0.021 0.000 1.132 61 N HN 0.782 nan 8.380 nan 0.000 0.511 62 N N 2.789 121.404 118.700 -0.142 0.000 2.314 62 N HA 0.144 4.879 4.740 -0.007 0.000 0.200 62 N C 1.059 176.447 175.510 -0.202 0.000 1.135 62 N CA 0.343 53.276 53.050 -0.195 0.000 0.835 62 N CB 0.067 38.379 38.487 -0.293 0.000 0.989 62 N HN 0.600 nan 8.380 nan 0.000 0.478 63 G N 0.462 109.198 108.800 -0.106 0.000 2.176 63 G HA2 -0.312 3.644 3.960 -0.007 0.000 0.253 63 G HA3 -0.312 3.644 3.960 -0.007 0.000 0.253 63 G C 0.530 175.549 174.900 0.198 0.000 0.979 63 G CA 0.569 45.693 45.100 0.040 0.000 0.641 63 G HN 0.744 nan 8.290 nan 0.000 0.530 64 H N -1.636 117.538 119.070 0.173 0.000 3.680 64 H HA 0.702 5.265 4.556 0.013 0.000 0.260 64 H C 0.665 176.118 175.328 0.209 0.000 1.183 64 H CA 0.785 57.008 56.048 0.291 0.000 1.159 64 H CB 0.081 29.965 29.762 0.205 0.000 1.567 64 H HN 1.516 nan 8.280 nan 0.000 0.648 65 A N 1.139 123.932 122.820 -0.046 0.000 2.428 65 A HA 0.468 4.783 4.320 -0.007 0.000 0.304 65 A C -2.090 175.518 177.584 0.040 0.000 1.085 65 A CA -0.574 51.468 52.037 0.008 0.000 0.605 65 A CB 0.332 19.286 19.000 -0.077 0.000 1.393 65 A HN 0.242 nan 8.150 nan 0.000 0.541 66 F N 0.430 120.395 119.950 0.025 0.000 2.529 66 F HA 0.763 5.273 4.527 -0.028 0.000 0.320 66 F C -0.662 175.100 175.800 -0.065 0.000 1.118 66 F CA -0.847 57.106 58.000 -0.079 0.000 0.915 66 F CB 1.345 40.260 39.000 -0.141 0.000 1.161 66 F HN 0.492 nan 8.300 nan 0.000 0.445 67 N N 2.778 121.454 118.700 -0.040 0.000 2.372 67 N HA 0.558 5.293 4.740 -0.007 0.000 0.291 67 N C -1.604 173.782 175.510 -0.206 0.000 1.024 67 N CA -0.970 52.000 53.050 -0.134 0.000 0.873 67 N CB 2.752 41.171 38.487 -0.113 0.000 1.206 67 N HN 0.440 nan 8.380 nan 0.000 0.486 68 V N 2.360 122.027 119.914 -0.411 0.000 2.333 68 V HA 0.213 4.329 4.120 -0.007 0.000 0.274 68 V C -0.114 175.783 176.094 -0.328 0.000 1.028 68 V CA -0.553 61.414 62.300 -0.555 0.000 0.851 68 V CB 0.845 32.028 31.823 -1.067 0.000 1.000 68 V HN 0.648 nan 8.190 nan 0.000 0.456 69 E N 4.127 124.195 120.200 -0.220 0.000 2.231 69 E HA 0.648 4.994 4.350 -0.007 0.000 0.277 69 E C -1.274 175.253 176.600 -0.122 0.000 0.999 69 E CA -0.345 56.018 56.400 -0.062 0.000 0.827 69 E CB 1.676 31.341 29.700 -0.058 0.000 1.101 69 E HN 0.503 nan 8.360 nan 0.000 0.393 70 F N 0.470 120.401 119.950 -0.032 0.000 2.579 70 F HA 0.205 4.727 4.527 -0.008 0.000 0.324 70 F C 0.178 175.996 175.800 0.031 0.000 1.058 70 F CA -1.131 56.875 58.000 0.010 0.000 0.944 70 F CB 1.327 40.329 39.000 0.004 0.000 1.245 70 F HN 0.305 nan 8.300 nan 0.000 0.477 71 D N 1.353 121.894 120.400 0.234 0.000 2.338 71 D HA 0.106 4.742 4.640 -0.007 0.000 0.255 71 D C -0.232 176.181 176.300 0.189 0.000 1.237 71 D CA 0.035 54.133 54.000 0.164 0.000 0.883 71 D CB 0.296 41.165 40.800 0.115 0.000 1.087 71 D HN 0.506 nan 8.370 nan 0.000 0.485 72 D N 1.277 121.802 120.400 0.207 0.000 2.670 72 D HA -0.026 4.609 4.640 -0.007 0.000 0.255 72 D C 0.418 176.879 176.300 0.268 0.000 1.286 72 D CA -0.254 53.890 54.000 0.240 0.000 0.830 72 D CB -0.307 40.710 40.800 0.362 0.000 1.065 72 D HN 0.198 nan 8.370 nan 0.000 0.486 73 S N -1.098 114.713 115.700 0.185 0.000 2.558 73 S HA 0.084 4.550 4.470 -0.007 0.000 0.217 73 S C 0.728 175.405 174.600 0.129 0.000 0.975 73 S CA -0.015 58.283 58.200 0.163 0.000 0.912 73 S CB 0.119 63.388 63.200 0.115 0.000 0.776 73 S HN 0.299 nan 8.310 nan 0.000 0.526 74 Q N 0.046 119.910 119.800 0.106 0.000 2.511 74 Q HA 0.300 4.635 4.340 -0.007 0.000 0.289 74 Q C -1.881 174.139 176.000 0.033 0.000 1.021 74 Q CA -0.853 54.988 55.803 0.063 0.000 0.785 74 Q CB 1.219 29.990 28.738 0.055 0.000 1.472 74 Q HN 0.027 nan 8.270 nan 0.000 0.411 75 D N 1.660 122.063 120.400 0.005 0.000 2.745 75 D HA 0.044 4.680 4.640 -0.007 0.000 0.229 75 D C 0.417 176.724 176.300 0.012 0.000 1.088 75 D CA 0.516 54.505 54.000 -0.019 0.000 1.054 75 D CB 0.248 41.027 40.800 -0.036 0.000 1.132 75 D HN 0.263 nan 8.370 nan 0.000 0.464 76 K N 0.405 120.827 120.400 0.037 0.000 1.975 76 K HA 0.091 4.406 4.320 -0.007 0.000 0.210 76 K C 0.852 177.502 176.600 0.084 0.000 1.041 76 K CA 0.644 56.970 56.287 0.065 0.000 0.942 76 K CB 0.206 32.761 32.500 0.090 0.000 0.729 76 K HN 0.143 nan 8.250 nan 0.000 0.439 77 A N 2.035 124.912 122.820 0.095 0.000 2.256 77 A HA 0.445 4.760 4.320 -0.007 0.000 0.317 77 A C -0.374 177.326 177.584 0.193 0.000 1.318 77 A CA -0.648 51.505 52.037 0.193 0.000 0.894 77 A CB 0.467 19.503 19.000 0.060 0.000 1.165 77 A HN 0.140 nan 8.150 nan 0.000 0.525 78 V N 1.281 121.294 119.914 0.165 0.000 2.960 78 V HA 0.815 4.931 4.120 -0.007 0.000 0.315 78 V C -0.689 175.392 176.094 -0.021 0.000 1.087 78 V CA -1.016 61.330 62.300 0.075 0.000 0.982 78 V CB 1.896 33.712 31.823 -0.012 0.000 1.039 78 V HN 0.806 nan 8.190 nan 0.000 0.437 79 L N 3.775 124.953 121.223 -0.075 0.000 2.376 79 L HA 0.725 5.060 4.340 -0.007 0.000 0.275 79 L C -0.453 176.299 176.870 -0.195 0.000 0.987 79 L CA -0.366 54.304 54.840 -0.283 0.000 0.828 79 L CB 1.535 43.185 42.059 -0.683 0.000 1.249 79 L HN 1.154 nan 8.230 nan 0.000 0.409 80 K N 3.065 123.351 120.400 -0.191 0.000 2.305 80 K HA 0.859 5.175 4.320 -0.007 0.000 0.268 80 K C -0.019 176.487 176.600 -0.157 0.000 1.034 80 K CA -0.247 55.966 56.287 -0.123 0.000 0.879 80 K CB 1.437 33.899 32.500 -0.062 0.000 1.506 80 K HN 0.631 nan 8.250 nan 0.000 0.425 81 G N -0.717 108.020 108.800 -0.105 0.000 2.698 81 G HA2 0.150 4.106 3.960 -0.007 0.000 0.233 81 G HA3 0.150 4.106 3.960 -0.007 0.000 0.233 81 G C 0.591 175.419 174.900 -0.120 0.000 1.352 81 G CA 0.478 45.525 45.100 -0.088 0.000 0.879 81 G HN 1.802 nan 8.290 nan 0.000 0.567 82 G N -1.041 107.718 108.800 -0.068 0.000 2.550 82 G HA2 -0.028 3.928 3.960 -0.007 0.000 0.277 82 G HA3 -0.028 3.928 3.960 -0.007 0.000 0.277 82 G C -0.309 174.590 174.900 -0.003 0.000 1.190 82 G CA 1.587 46.662 45.100 -0.042 0.000 0.971 82 G HN 1.587 nan 8.290 nan 0.000 0.559 83 P HA 0.194 nan 4.420 nan 0.000 0.240 83 P C 0.999 178.264 177.300 -0.059 0.000 1.190 83 P CA 0.463 63.556 63.100 -0.013 0.000 0.781 83 P CB 0.071 31.780 31.700 0.016 0.000 0.931 84 L N 0.682 121.830 121.223 -0.126 0.000 2.436 84 L HA 0.264 4.600 4.340 -0.007 0.000 0.265 84 L C 0.415 177.284 176.870 -0.001 0.000 1.168 84 L CA 0.112 54.884 54.840 -0.113 0.000 0.815 84 L CB 0.168 42.063 42.059 -0.274 0.000 1.109 84 L HN -0.206 nan 8.230 nan 0.000 0.462 85 D N 2.194 122.645 120.400 0.085 0.000 2.462 85 D HA 0.518 5.153 4.640 -0.007 0.000 0.245 85 D C 0.300 176.663 176.300 0.106 0.000 1.122 85 D CA 0.403 54.448 54.000 0.074 0.000 0.864 85 D CB 1.780 42.611 40.800 0.051 0.000 1.098 85 D HN 0.761 nan 8.370 nan 0.000 0.541 86 G N 2.009 110.840 108.800 0.051 0.000 2.685 86 G HA2 -0.174 3.782 3.960 -0.007 0.000 0.387 86 G HA3 -0.174 3.782 3.960 -0.007 0.000 0.387 86 G C -0.316 174.615 174.900 0.051 0.000 1.324 86 G CA -0.904 44.195 45.100 -0.001 0.000 0.878 86 G HN 0.373 nan 8.290 nan 0.000 0.527 87 T N 0.697 115.220 114.554 -0.051 0.000 2.845 87 T HA 0.599 4.945 4.350 -0.007 0.000 0.288 87 T C -0.869 173.737 174.700 -0.157 0.000 0.980 87 T CA 0.309 62.379 62.100 -0.049 0.000 1.071 87 T CB 1.068 69.874 68.868 -0.104 0.000 0.941 87 T HN 0.499 nan 8.240 nan 0.000 0.487 88 Y N 1.402 121.592 120.300 -0.183 0.000 2.350 88 Y HA 0.460 5.005 4.550 -0.009 0.000 0.338 88 Y C 0.661 176.451 175.900 -0.184 0.000 0.961 88 Y CA -1.063 56.922 58.100 -0.193 0.000 1.100 88 Y CB 1.423 39.796 38.460 -0.145 0.000 1.179 88 Y HN 0.380 nan 8.280 nan 0.000 0.454 89 R N 2.554 122.874 120.500 -0.299 0.000 2.368 89 R HA 0.413 4.748 4.340 -0.007 0.000 0.302 89 R C -1.052 175.146 176.300 -0.171 0.000 1.002 89 R CA -1.209 54.706 56.100 -0.310 0.000 0.929 89 R CB 1.418 31.312 30.300 -0.677 0.000 1.073 89 R HN 0.544 nan 8.270 nan 0.000 0.464 90 L N 4.644 125.807 121.223 -0.099 0.000 2.433 90 L HA 0.099 4.434 4.340 -0.007 0.000 0.275 90 L C 0.537 177.304 176.870 -0.173 0.000 1.128 90 L CA 0.798 55.414 54.840 -0.373 0.000 0.875 90 L CB 0.347 42.048 42.059 -0.596 0.000 1.171 90 L HN 0.789 nan 8.230 nan 0.000 0.463 91 I N 2.877 123.397 120.570 -0.082 0.000 3.300 91 I HA 0.158 4.323 4.170 -0.007 0.000 0.279 91 I C -0.195 175.980 176.117 0.097 0.000 1.172 91 I CA 0.104 61.474 61.300 0.117 0.000 1.431 91 I CB 0.317 38.471 38.000 0.257 0.000 1.240 91 I HN 0.892 nan 8.210 nan 0.000 0.453 92 Q N 0.353 120.156 119.800 0.006 0.000 2.702 92 Q HA 0.382 4.718 4.340 -0.007 0.000 0.289 92 Q C -1.268 174.758 176.000 0.043 0.000 0.923 92 Q CA -0.805 55.035 55.803 0.061 0.000 0.787 92 Q CB 1.343 30.087 28.738 0.010 0.000 1.476 92 Q HN 0.159 nan 8.270 nan 0.000 0.402 93 F N -1.077 118.887 119.950 0.023 0.000 2.599 93 F HA 0.928 5.455 4.527 -0.000 0.000 0.311 93 F C -0.980 174.731 175.800 -0.149 0.000 1.076 93 F CA -0.576 57.327 58.000 -0.162 0.000 0.937 93 F CB 1.984 40.854 39.000 -0.217 0.000 1.282 93 F HN 0.879 nan 8.300 nan 0.000 0.460 94 H N -0.258 118.793 119.070 -0.032 0.000 2.960 94 H HA 0.642 5.197 4.556 -0.002 0.000 0.323 94 H C -2.238 172.892 175.328 -0.329 0.000 1.326 94 H CA -1.080 54.824 56.048 -0.240 0.000 1.124 94 H CB 1.715 31.372 29.762 -0.174 0.000 1.853 94 H HN 0.640 nan 8.280 nan 0.000 0.536 95 F N -0.433 119.454 119.950 -0.106 0.000 2.654 95 F HA 0.526 5.044 4.527 -0.015 0.000 0.334 95 F C 0.088 175.894 175.800 0.010 0.000 1.078 95 F CA -0.717 57.333 58.000 0.082 0.000 0.986 95 F CB 1.562 40.727 39.000 0.276 0.000 1.362 95 F HN 0.444 nan 8.300 nan 0.000 0.498 96 H N 0.140 119.556 119.070 0.577 0.000 3.018 96 H HA 0.240 4.795 4.556 -0.001 0.000 0.334 96 H C -1.653 173.988 175.328 0.521 0.000 0.983 96 H CA -0.904 55.351 56.048 0.346 0.000 1.363 96 H CB 1.584 31.545 29.762 0.331 0.000 1.668 96 H HN 0.815 nan 8.280 nan 0.000 0.513 97 W N 2.425 124.001 121.300 0.461 0.000 2.929 97 W HA 0.765 5.409 4.660 -0.027 0.000 0.345 97 W C -0.387 176.358 176.519 0.376 0.000 1.151 97 W CA -1.342 56.235 57.345 0.386 0.000 1.111 97 W CB 0.586 30.312 29.460 0.444 0.000 1.449 97 W HN 0.588 nan 8.180 nan 0.000 0.572 98 G N -0.232 108.856 108.800 0.479 0.000 2.705 98 G HA2 0.408 4.363 3.960 -0.007 0.000 0.299 98 G HA3 0.408 4.363 3.960 -0.007 0.000 0.299 98 G C 0.284 175.425 174.900 0.403 0.000 1.315 98 G CA -0.411 44.924 45.100 0.391 0.000 1.045 98 G HN 0.801 nan 8.290 nan 0.000 0.517 99 S N -1.396 114.495 115.700 0.318 0.000 2.458 99 S HA 0.229 4.694 4.470 -0.007 0.000 0.223 99 S C 0.670 175.381 174.600 0.185 0.000 1.019 99 S CA 0.264 58.613 58.200 0.248 0.000 0.937 99 S CB -0.112 63.215 63.200 0.210 0.000 0.788 99 S HN 0.199 nan 8.310 nan 0.000 0.511 100 L N 1.499 122.823 121.223 0.168 0.000 2.283 100 L HA 0.526 4.862 4.340 -0.007 0.000 0.259 100 L C 0.160 177.086 176.870 0.095 0.000 1.027 100 L CA -0.463 54.443 54.840 0.110 0.000 0.828 100 L CB 0.992 43.103 42.059 0.088 0.000 1.380 100 L HN -0.028 nan 8.230 nan 0.000 0.425 101 D N 0.634 121.068 120.400 0.057 0.000 2.371 101 D HA -0.015 4.620 4.640 -0.007 0.000 0.221 101 D C 1.609 177.916 176.300 0.012 0.000 0.986 101 D CA 0.838 54.862 54.000 0.040 0.000 0.899 101 D CB 0.347 41.160 40.800 0.022 0.000 0.902 101 D HN 0.824 nan 8.370 nan 0.000 0.530 102 G N 0.125 108.927 108.800 0.002 0.000 2.880 102 G HA2 -0.024 3.931 3.960 -0.007 0.000 0.209 102 G HA3 -0.024 3.931 3.960 -0.007 0.000 0.209 102 G C 0.554 175.401 174.900 -0.088 0.000 1.157 102 G CA 0.018 45.094 45.100 -0.040 0.000 0.779 102 G HN 0.357 nan 8.290 nan 0.000 0.539 103 Q N -3.342 116.408 119.800 -0.082 0.000 2.534 103 Q HA 0.601 4.937 4.340 -0.007 0.000 0.290 103 Q C 0.027 175.898 176.000 -0.215 0.000 0.991 103 Q CA -0.521 55.136 55.803 -0.245 0.000 0.783 103 Q CB 1.547 30.157 28.738 -0.214 0.000 1.470 103 Q HN 0.327 nan 8.270 nan 0.000 0.406 104 G N 0.555 109.021 108.800 -0.556 0.000 3.382 104 G HA2 -0.138 3.817 3.960 -0.007 0.000 0.214 104 G HA3 -0.138 3.817 3.960 -0.007 0.000 0.214 104 G C 0.001 174.815 174.900 -0.143 0.000 1.025 104 G CA 0.087 45.032 45.100 -0.258 0.000 0.869 104 G HN 1.121 nan 8.290 nan 0.000 0.458 105 S N 0.577 116.225 115.700 -0.086 0.000 2.580 105 S HA 0.555 5.020 4.470 -0.007 0.000 0.274 105 S C 0.826 175.466 174.600 0.066 0.000 1.329 105 S CA 0.615 58.918 58.200 0.172 0.000 1.036 105 S CB 2.060 65.495 63.200 0.392 0.000 0.919 105 S HN 0.379 nan 8.310 nan 0.000 0.515 106 E N 0.973 121.313 120.200 0.234 0.000 2.140 106 E HA 0.024 4.369 4.350 -0.007 0.000 0.191 106 E C -0.119 176.521 176.600 0.067 0.000 0.973 106 E CA 0.602 57.099 56.400 0.162 0.000 0.829 106 E CB -0.053 29.702 29.700 0.090 0.000 0.781 106 E HN 0.777 nan 8.360 nan 0.000 0.466 107 H N 0.227 119.449 119.070 0.254 0.000 2.482 107 H HA 0.234 4.785 4.556 -0.008 0.000 0.344 107 H C -0.055 175.471 175.328 0.330 0.000 1.151 107 H CA 0.201 56.423 56.048 0.291 0.000 1.300 107 H CB 1.341 31.312 29.762 0.349 0.000 1.494 107 H HN -0.039 nan 8.280 nan 0.000 0.542 108 T N -0.747 113.952 114.554 0.242 0.000 2.903 108 T HA 0.590 4.936 4.350 -0.007 0.000 0.299 108 T C -1.141 173.532 174.700 -0.044 0.000 1.093 108 T CA -0.964 61.145 62.100 0.015 0.000 1.002 108 T CB 1.042 69.877 68.868 -0.056 0.000 1.127 108 T HN 0.281 nan 8.240 nan 0.000 0.488 109 V N 2.483 122.317 119.914 -0.134 0.000 2.409 109 V HA 0.398 4.514 4.120 -0.007 0.000 0.291 109 V C -0.361 175.660 176.094 -0.121 0.000 1.020 109 V CA -0.640 61.572 62.300 -0.147 0.000 0.848 109 V CB 0.987 32.777 31.823 -0.054 0.000 0.990 109 V HN 1.129 nan 8.190 nan 0.000 0.430 110 D N 4.490 124.820 120.400 -0.116 0.000 2.701 110 D HA -0.180 4.456 4.640 -0.007 0.000 0.235 110 D C 1.048 177.304 176.300 -0.073 0.000 1.155 110 D CA 0.929 54.891 54.000 -0.063 0.000 0.649 110 D CB -0.461 40.333 40.800 -0.010 0.000 1.050 110 D HN 0.800 nan 8.370 nan 0.000 0.425 111 K N -2.637 117.708 120.400 -0.091 0.000 3.547 111 K HA -0.261 4.055 4.320 -0.007 0.000 0.309 111 K C 0.522 177.047 176.600 -0.125 0.000 1.324 111 K CA 1.443 57.675 56.287 -0.091 0.000 0.988 111 K CB -1.272 31.188 32.500 -0.067 0.000 1.261 111 K HN 0.644 nan 8.250 nan 0.000 0.444 112 K N 2.029 122.327 120.400 -0.171 0.000 2.205 112 K HA 0.254 4.569 4.320 -0.007 0.000 0.279 112 K C -0.522 175.870 176.600 -0.347 0.000 1.027 112 K CA -0.255 55.871 56.287 -0.269 0.000 0.932 112 K CB 0.713 33.012 32.500 -0.336 0.000 1.032 112 K HN -0.063 nan 8.250 nan 0.000 0.466 113 K N 2.893 123.072 120.400 -0.368 0.000 2.207 113 K HA 0.279 4.594 4.320 -0.007 0.000 0.255 113 K C -1.160 175.192 176.600 -0.414 0.000 0.941 113 K CA -0.729 55.364 56.287 -0.324 0.000 0.825 113 K CB 1.194 33.523 32.500 -0.285 0.000 1.119 113 K HN 0.380 nan 8.250 nan 0.000 0.430 114 Y N -0.117 120.086 120.300 -0.160 0.000 2.519 114 Y HA 0.288 4.833 4.550 -0.008 0.000 0.324 114 Y C 1.407 177.300 175.900 -0.012 0.000 1.214 114 Y CA -0.478 57.582 58.100 -0.068 0.000 1.260 114 Y CB 1.174 39.634 38.460 -0.001 0.000 1.311 114 Y HN 0.745 nan 8.280 nan 0.000 0.505 115 A N 0.967 123.920 122.820 0.222 0.000 1.883 115 A HA 0.201 4.517 4.320 -0.007 0.000 0.217 115 A C 0.968 178.696 177.584 0.240 0.000 1.186 115 A CA 2.135 54.270 52.037 0.164 0.000 0.624 115 A CB -0.708 18.366 19.000 0.123 0.000 0.822 115 A HN 0.803 nan 8.150 nan 0.000 0.444 116 A N -2.191 120.820 122.820 0.319 0.000 2.529 116 A HA 0.705 5.021 4.320 -0.007 0.000 0.296 116 A C -0.910 176.943 177.584 0.448 0.000 1.205 116 A CA -0.025 52.272 52.037 0.434 0.000 0.671 116 A CB 0.860 20.175 19.000 0.525 0.000 1.301 116 A HN 0.282 nan 8.150 nan 0.000 0.450 117 E N -0.281 120.208 120.200 0.483 0.000 2.307 117 E HA 0.454 4.800 4.350 -0.007 0.000 0.280 117 E C -2.152 174.520 176.600 0.120 0.000 0.900 117 E CA -0.569 56.011 56.400 0.300 0.000 0.790 117 E CB 1.606 31.469 29.700 0.272 0.000 1.261 117 E HN 0.688 nan 8.360 nan 0.000 0.405 118 L N 4.862 126.091 121.223 0.010 0.000 2.276 118 L HA 0.438 4.773 4.340 -0.007 0.000 0.286 118 L C -1.463 175.238 176.870 -0.282 0.000 1.061 118 L CA 0.056 54.704 54.840 -0.319 0.000 0.807 118 L CB 0.686 42.574 42.059 -0.284 0.000 1.177 118 L HN 0.618 nan 8.230 nan 0.000 0.429 119 H N 5.182 124.091 119.070 -0.268 0.000 2.589 119 H HA 0.532 5.082 4.556 -0.009 0.000 0.335 119 H C -1.113 173.971 175.328 -0.407 0.000 1.019 119 H CA -0.798 55.126 56.048 -0.207 0.000 1.213 119 H CB 1.432 31.193 29.762 -0.001 0.000 1.472 119 H HN 0.474 nan 8.280 nan 0.000 0.508 120 L N 4.152 125.277 121.223 -0.162 0.000 2.265 120 L HA 0.315 4.651 4.340 -0.007 0.000 0.289 120 L C -0.498 176.126 176.870 -0.410 0.000 1.033 120 L CA -0.672 54.025 54.840 -0.238 0.000 0.814 120 L CB 1.391 43.371 42.059 -0.132 0.000 1.203 120 L HN 0.388 nan 8.230 nan 0.000 0.423 121 V N 2.825 122.423 119.914 -0.527 0.000 2.407 121 V HA 0.416 4.531 4.120 -0.007 0.000 0.278 121 V C -0.551 175.305 176.094 -0.396 0.000 1.037 121 V CA -0.642 61.333 62.300 -0.543 0.000 0.900 121 V CB 0.841 32.441 31.823 -0.371 0.000 0.983 121 V HN 0.667 nan 8.190 nan 0.000 0.459 122 H N 3.317 122.398 119.070 0.018 0.000 2.717 122 H HA 0.630 5.183 4.556 -0.005 0.000 0.366 122 H C -0.831 174.735 175.328 0.396 0.000 1.132 122 H CA -0.681 55.454 56.048 0.146 0.000 1.180 122 H CB 1.597 31.415 29.762 0.092 0.000 1.678 122 H HN 0.799 nan 8.280 nan 0.000 0.537 123 W N 1.317 122.857 121.300 0.400 0.000 2.736 123 W HA 0.433 5.088 4.660 -0.009 0.000 0.335 123 W C -0.743 175.762 176.519 -0.023 0.000 1.059 123 W CA -0.915 56.580 57.345 0.250 0.000 1.226 123 W CB 0.993 30.609 29.460 0.260 0.000 1.416 123 W HN 0.452 nan 8.180 nan 0.000 0.505 124 N N 3.511 122.189 118.700 -0.035 0.000 2.416 124 N HA -0.015 4.721 4.740 -0.007 0.000 0.271 124 N C 0.749 176.212 175.510 -0.079 0.000 1.245 124 N CA 0.594 53.292 53.050 -0.587 0.000 0.940 124 N CB 0.688 38.909 38.487 -0.442 0.000 1.175 124 N HN 0.531 nan 8.380 nan 0.000 0.483 128 Y N 1.951 122.294 120.300 0.073 0.000 2.461 128 Y HA 0.313 4.858 4.550 -0.008 0.000 0.277 128 Y C 1.876 177.820 175.900 0.074 0.000 1.182 128 Y CA 0.343 58.478 58.100 0.058 0.000 1.276 128 Y CB 0.497 38.970 38.460 0.022 0.000 1.087 128 Y HN 0.405 nan 8.280 nan 0.000 0.519 129 G N 0.757 109.715 108.800 0.263 0.000 2.623 129 G HA2 -0.407 3.548 3.960 -0.007 0.000 0.241 129 G HA3 -0.407 3.548 3.960 -0.007 0.000 0.241 129 G C 0.092 175.031 174.900 0.065 0.000 1.114 129 G CA 1.218 46.449 45.100 0.218 0.000 0.682 129 G HN 0.542 nan 8.290 nan 0.000 0.524 130 D N -2.351 117.899 120.400 -0.250 0.000 2.626 130 D HA 0.577 5.213 4.640 -0.007 0.000 0.278 130 D C 0.629 176.354 176.300 -0.958 0.000 1.211 130 D CA -0.359 53.214 54.000 -0.712 0.000 0.903 130 D CB -0.027 40.596 40.800 -0.295 0.000 1.408 130 D HN 0.168 nan 8.370 nan 0.000 0.454 131 F N 0.866 120.090 119.950 -1.211 0.000 2.102 131 F HA 0.105 4.631 4.527 -0.002 0.000 0.298 131 F C 2.246 177.841 175.800 -0.341 0.000 1.105 131 F CA 2.386 59.880 58.000 -0.843 0.000 1.239 131 F CB -0.493 38.127 39.000 -0.633 0.000 0.991 131 F HN 0.518 nan 8.300 nan 0.000 0.474 132 G N 0.265 108.964 108.800 -0.169 0.000 2.485 132 G HA2 -0.250 3.705 3.960 -0.007 0.000 0.221 132 G HA3 -0.250 3.705 3.960 -0.007 0.000 0.221 132 G C 1.728 176.499 174.900 -0.215 0.000 1.115 132 G CA 0.820 45.844 45.100 -0.127 0.000 0.751 132 G HN 0.249 nan 8.290 nan 0.000 0.567 133 K N 0.269 120.528 120.400 -0.234 0.000 2.284 133 K HA 0.279 4.594 4.320 -0.007 0.000 0.198 133 K C 2.783 179.195 176.600 -0.313 0.000 1.048 133 K CA 0.728 56.893 56.287 -0.203 0.000 0.987 133 K CB 0.002 32.446 32.500 -0.094 0.000 0.800 133 K HN 0.248 nan 8.250 nan 0.000 0.486 134 A N 1.676 124.301 122.820 -0.324 0.000 1.930 134 A HA -0.115 4.201 4.320 -0.007 0.000 0.217 134 A C 2.235 179.599 177.584 -0.367 0.000 1.175 134 A CA 1.672 53.524 52.037 -0.309 0.000 0.627 134 A CB -0.739 18.188 19.000 -0.121 0.000 0.815 134 A HN 0.126 nan 8.150 nan 0.000 0.443 135 V N -2.487 117.169 119.914 -0.429 0.000 2.867 135 V HA -0.224 3.892 4.120 -0.007 0.000 0.260 135 V C 1.699 177.659 176.094 -0.223 0.000 1.099 135 V CA 2.032 64.145 62.300 -0.311 0.000 1.122 135 V CB -1.120 30.511 31.823 -0.319 0.000 0.708 135 V HN 0.629 nan 8.190 nan 0.000 0.490 136 Q N -0.195 119.449 119.800 -0.260 0.000 2.360 136 Q HA 0.180 4.516 4.340 -0.007 0.000 0.202 136 Q C 0.193 176.039 176.000 -0.256 0.000 0.915 136 Q CA 0.167 55.841 55.803 -0.216 0.000 0.943 136 Q CB 0.304 28.924 28.738 -0.198 0.000 1.064 136 Q HN 0.664 nan 8.270 nan 0.000 0.511 137 Q N 0.007 119.604 119.800 -0.339 0.000 2.348 137 Q HA 0.217 4.552 4.340 -0.007 0.000 0.271 137 Q C -1.978 173.931 176.000 -0.151 0.000 1.067 137 Q CA -2.060 53.542 55.803 -0.334 0.000 0.839 137 Q CB 1.458 29.733 28.738 -0.772 0.000 1.354 137 Q HN -0.087 nan 8.270 nan 0.000 0.447 138 P HA -0.098 nan 4.420 nan 0.000 0.226 138 P C 0.114 177.439 177.300 0.043 0.000 1.153 138 P CA 1.191 64.290 63.100 -0.002 0.000 0.777 138 P CB 0.442 32.151 31.700 0.014 0.000 0.794 139 D N -1.689 118.768 120.400 0.094 0.000 2.740 139 D HA 0.131 4.767 4.640 -0.007 0.000 0.301 139 D C 1.453 177.939 176.300 0.311 0.000 1.408 139 D CA -0.449 53.667 54.000 0.193 0.000 0.808 139 D CB -0.858 40.069 40.800 0.212 0.000 1.128 139 D HN -0.008 nan 8.370 nan 0.000 0.465 140 G N 0.306 109.210 108.800 0.172 0.000 2.430 140 G HA2 0.143 4.099 3.960 -0.007 0.000 0.216 140 G HA3 0.143 4.099 3.960 -0.007 0.000 0.216 140 G C 0.675 175.748 174.900 0.288 0.000 1.146 140 G CA 0.337 45.541 45.100 0.173 0.000 0.793 140 G HN 0.279 nan 8.290 nan 0.000 0.537 141 L N -0.311 121.088 121.223 0.293 0.000 2.323 141 L HA 0.759 5.095 4.340 -0.007 0.000 0.265 141 L C -0.634 176.408 176.870 0.287 0.000 1.012 141 L CA -1.153 53.917 54.840 0.383 0.000 0.820 141 L CB 2.412 44.645 42.059 0.291 0.000 1.334 141 L HN 0.023 nan 8.230 nan 0.000 0.427 142 A N 1.331 124.295 122.820 0.240 0.000 2.375 142 A HA 0.700 5.016 4.320 -0.007 0.000 0.295 142 A C -1.852 175.748 177.584 0.027 0.000 1.066 142 A CA -0.305 51.635 52.037 -0.161 0.000 0.722 142 A CB 0.812 19.366 19.000 -0.743 0.000 1.206 142 A HN 0.481 nan 8.150 nan 0.000 0.435 143 Y N 1.641 121.644 120.300 -0.495 0.000 2.335 143 Y HA 0.485 5.029 4.550 -0.010 0.000 0.338 143 Y C -0.029 175.654 175.900 -0.362 0.000 0.977 143 Y CA -0.888 56.881 58.100 -0.552 0.000 1.114 143 Y CB 1.918 39.486 38.460 -1.487 0.000 1.182 143 Y HN 0.594 nan 8.280 nan 0.000 0.463 144 L N 3.881 125.085 121.223 -0.032 0.000 2.259 144 L HA 0.517 4.852 4.340 -0.007 0.000 0.288 144 L C 0.536 177.493 176.870 0.146 0.000 1.051 144 L CA -0.514 54.343 54.840 0.028 0.000 0.824 144 L CB 0.568 42.661 42.059 0.057 0.000 1.206 144 L HN 0.828 nan 8.230 nan 0.000 0.429 145 G N 5.759 114.689 108.800 0.216 0.000 2.322 145 G HA2 0.629 4.585 3.960 -0.007 0.000 0.309 145 G HA3 0.629 4.585 3.960 -0.007 0.000 0.309 145 G C -0.632 174.239 174.900 -0.047 0.000 1.121 145 G CA -0.324 44.941 45.100 0.274 0.000 0.886 145 G HN 0.508 nan 8.290 nan 0.000 0.447 146 I N 1.924 122.447 120.570 -0.079 0.000 2.478 146 I HA 0.296 4.461 4.170 -0.007 0.000 0.287 146 I C -0.909 175.150 176.117 -0.096 0.000 1.042 146 I CA -0.661 60.565 61.300 -0.125 0.000 1.067 146 I CB 2.052 40.032 38.000 -0.033 0.000 1.233 146 I HN 0.245 nan 8.210 nan 0.000 0.431 147 F N 6.108 126.044 119.950 -0.023 0.000 2.384 147 F HA 0.478 5.000 4.527 -0.008 0.000 0.338 147 F C -0.104 175.623 175.800 -0.123 0.000 1.103 147 F CA -0.571 57.324 58.000 -0.174 0.000 1.157 147 F CB 0.778 39.351 39.000 -0.712 0.000 1.167 147 F HN 0.155 nan 8.300 nan 0.000 0.529 148 L N 3.448 124.791 121.223 0.199 0.000 2.333 148 L HA 0.465 4.800 4.340 -0.007 0.000 0.280 148 L C -0.388 176.613 176.870 0.218 0.000 1.004 148 L CA -0.609 54.344 54.840 0.190 0.000 0.820 148 L CB 1.782 43.979 42.059 0.230 0.000 1.247 148 L HN 0.613 nan 8.230 nan 0.000 0.416 149 K N 2.148 122.655 120.400 0.179 0.000 2.328 149 K HA 0.786 5.102 4.320 -0.007 0.000 0.246 149 K C -1.224 175.435 176.600 0.097 0.000 0.955 149 K CA -0.879 55.530 56.287 0.203 0.000 0.817 149 K CB 2.081 34.730 32.500 0.249 0.000 1.208 149 K HN 0.190 nan 8.250 nan 0.000 0.432 150 V N 2.247 122.202 119.914 0.069 0.000 2.488 150 V HA 0.472 4.587 4.120 -0.007 0.000 0.277 150 V C 0.643 176.751 176.094 0.024 0.000 1.046 150 V CA 0.793 63.106 62.300 0.022 0.000 0.986 150 V CB 0.287 32.113 31.823 0.004 0.000 0.989 150 V HN 1.100 nan 8.190 nan 0.000 0.475 151 G N 3.652 112.459 108.800 0.011 0.000 2.947 151 G HA2 0.234 4.189 3.960 -0.007 0.000 0.115 151 G HA3 0.234 4.189 3.960 -0.007 0.000 0.115 151 G C -0.369 174.533 174.900 0.003 0.000 1.214 151 G CA -0.149 44.959 45.100 0.012 0.000 1.324 151 G HN 0.552 nan 8.290 nan 0.000 0.645 152 S N 0.730 116.435 115.700 0.008 0.000 2.592 152 S HA 0.623 5.088 4.470 -0.007 0.000 0.271 152 S C 0.636 175.237 174.600 0.002 0.000 1.326 152 S CA 0.212 58.415 58.200 0.005 0.000 1.024 152 S CB 1.334 64.540 63.200 0.010 0.000 0.921 152 S HN 1.214 nan 8.310 nan 0.000 0.527 153 A N 1.849 124.669 122.820 -0.001 0.000 2.445 153 A HA 0.393 4.708 4.320 -0.007 0.000 0.242 153 A C 0.173 177.766 177.584 0.015 0.000 1.075 153 A CA -0.142 51.894 52.037 -0.003 0.000 0.777 153 A CB 0.006 19.004 19.000 -0.004 0.000 1.013 153 A HN 0.580 nan 8.150 nan 0.000 0.493 154 K N 2.998 123.412 120.400 0.024 0.000 2.292 154 K HA 0.452 4.768 4.320 -0.007 0.000 0.270 154 K C -2.234 174.405 176.600 0.064 0.000 1.062 154 K CA -2.182 54.136 56.287 0.051 0.000 0.916 154 K CB 1.106 33.649 32.500 0.072 0.000 1.166 154 K HN 0.297 nan 8.250 nan 0.000 0.458 155 P HA -0.113 nan 4.420 nan 0.000 0.215 155 P C 0.868 178.225 177.300 0.095 0.000 1.157 155 P CA 1.178 64.315 63.100 0.061 0.000 0.868 155 P CB 0.198 31.923 31.700 0.040 0.000 0.788 156 G N -1.000 107.861 108.800 0.100 0.000 2.708 156 G HA2 -0.135 3.820 3.960 -0.007 0.000 0.210 156 G HA3 -0.135 3.820 3.960 -0.007 0.000 0.210 156 G C 1.164 176.238 174.900 0.290 0.000 1.141 156 G CA 0.128 45.304 45.100 0.128 0.000 0.788 156 G HN 0.244 nan 8.290 nan 0.000 0.531 157 L N -0.768 120.620 121.223 0.275 0.000 2.638 157 L HA 0.386 4.722 4.340 -0.007 0.000 0.232 157 L C 2.268 179.304 176.870 0.276 0.000 1.099 157 L CA 0.619 55.665 54.840 0.344 0.000 0.883 157 L CB 0.424 42.625 42.059 0.237 0.000 1.136 157 L HN 0.145 nan 8.230 nan 0.000 0.492 158 Q N 0.113 120.039 119.800 0.210 0.000 2.224 158 Q HA -0.163 4.173 4.340 -0.007 0.000 0.203 158 Q C 1.989 178.097 176.000 0.180 0.000 0.970 158 Q CA 1.619 57.510 55.803 0.147 0.000 0.865 158 Q CB -0.014 28.784 28.738 0.100 0.000 0.922 158 Q HN 0.421 nan 8.270 nan 0.000 0.445 159 K N -0.963 119.612 120.400 0.291 0.000 2.097 159 K HA -0.105 4.210 4.320 -0.007 0.000 0.206 159 K C 1.887 178.697 176.600 0.350 0.000 1.049 159 K CA 1.469 57.962 56.287 0.344 0.000 0.933 159 K CB -0.044 32.745 32.500 0.482 0.000 0.717 159 K HN 0.101 nan 8.250 nan 0.000 0.442 160 V N 0.808 120.896 119.914 0.289 0.000 2.358 160 V HA -0.188 3.928 4.120 -0.007 0.000 0.246 160 V C 2.236 178.231 176.094 -0.166 0.000 1.047 160 V CA 1.350 63.633 62.300 -0.029 0.000 1.035 160 V CB -0.228 31.643 31.823 0.080 0.000 0.658 160 V HN 0.061 nan 8.190 nan 0.000 0.452 161 V N 0.233 120.133 119.914 -0.024 0.000 2.490 161 V HA -0.216 3.900 4.120 -0.007 0.000 0.250 161 V C 2.130 178.168 176.094 -0.092 0.000 1.061 161 V CA 1.979 64.241 62.300 -0.063 0.000 1.064 161 V CB -0.613 31.211 31.823 0.001 0.000 0.670 161 V HN 0.559 nan 8.190 nan 0.000 0.461 162 D N -0.738 119.638 120.400 -0.041 0.000 2.249 162 D HA -0.054 4.581 4.640 -0.007 0.000 0.205 162 D C 1.983 178.242 176.300 -0.068 0.000 0.962 162 D CA 0.852 54.832 54.000 -0.032 0.000 0.860 162 D CB 0.232 41.043 40.800 0.019 0.000 0.955 162 D HN 0.335 nan 8.370 nan 0.000 0.505 163 V N 0.727 120.575 119.914 -0.111 0.000 2.951 163 V HA -0.038 4.078 4.120 -0.007 0.000 0.255 163 V C 2.203 178.144 176.094 -0.254 0.000 1.088 163 V CA 0.470 62.675 62.300 -0.157 0.000 1.109 163 V CB -0.207 31.501 31.823 -0.192 0.000 0.724 163 V HN 0.147 nan 8.190 nan 0.000 0.471 164 L N -0.155 120.862 121.223 -0.342 0.000 2.137 164 L HA -0.243 4.093 4.340 -0.007 0.000 0.213 164 L C 2.280 179.003 176.870 -0.244 0.000 1.085 164 L CA 1.974 56.579 54.840 -0.392 0.000 0.760 164 L CB -0.785 41.007 42.059 -0.444 0.000 0.893 164 L HN 0.359 nan 8.230 nan 0.000 0.434 165 D N -0.559 119.739 120.400 -0.170 0.000 2.263 165 D HA -0.122 4.514 4.640 -0.007 0.000 0.208 165 D C 2.287 178.526 176.300 -0.103 0.000 0.971 165 D CA 0.989 54.920 54.000 -0.116 0.000 0.867 165 D CB 0.180 40.930 40.800 -0.084 0.000 0.929 165 D HN 0.193 nan 8.370 nan 0.000 0.492 166 S N -0.148 115.481 115.700 -0.118 0.000 2.461 166 S HA 0.011 4.476 4.470 -0.007 0.000 0.228 166 S C 1.594 176.131 174.600 -0.104 0.000 1.005 166 S CA 0.169 58.310 58.200 -0.098 0.000 0.942 166 S CB 0.248 63.392 63.200 -0.094 0.000 0.776 166 S HN 0.450 nan 8.310 nan 0.000 0.514 167 I N -1.448 119.037 120.570 -0.142 0.000 3.283 167 I HA 0.442 4.608 4.170 -0.007 0.000 0.342 167 I C 1.023 177.073 176.117 -0.113 0.000 1.510 167 I CA -0.395 60.828 61.300 -0.128 0.000 1.006 167 I CB 0.275 38.174 38.000 -0.169 0.000 1.596 167 I HN -0.092 nan 8.210 nan 0.000 0.509 168 K N 1.896 122.240 120.400 -0.095 0.000 2.063 168 K HA -0.080 4.236 4.320 -0.007 0.000 0.208 168 K C 0.659 177.233 176.600 -0.043 0.000 1.048 168 K CA 1.983 58.226 56.287 -0.074 0.000 0.928 168 K CB 0.048 32.513 32.500 -0.058 0.000 0.713 168 K HN 0.685 nan 8.250 nan 0.000 0.442 169 T N -1.119 113.415 114.554 -0.033 0.000 2.940 169 T HA 0.240 4.585 4.350 -0.007 0.000 0.288 169 T C -0.588 174.106 174.700 -0.011 0.000 1.033 169 T CA -1.079 61.014 62.100 -0.011 0.000 1.033 169 T CB 1.987 70.852 68.868 -0.006 0.000 1.079 169 T HN 0.026 nan 8.240 nan 0.000 0.496 170 K N 0.386 120.790 120.400 0.007 0.000 2.436 170 K HA 0.335 4.650 4.320 -0.007 0.000 0.282 170 K C 1.282 177.875 176.600 -0.012 0.000 1.044 170 K CA 1.135 57.424 56.287 0.003 0.000 1.028 170 K CB -0.579 31.934 32.500 0.022 0.000 0.919 170 K HN 1.053 nan 8.250 nan 0.000 0.474 171 G N 3.518 112.304 108.800 -0.023 0.000 2.307 171 G HA2 -0.185 3.770 3.960 -0.007 0.000 0.210 171 G HA3 -0.185 3.770 3.960 -0.007 0.000 0.210 171 G C -0.298 174.582 174.900 -0.032 0.000 1.005 171 G CA -0.485 44.599 45.100 -0.026 0.000 0.634 171 G HN 0.531 nan 8.290 nan 0.000 0.496 172 K N 1.697 122.075 120.400 -0.036 0.000 2.355 172 K HA 0.530 4.845 4.320 -0.007 0.000 0.270 172 K C 0.509 177.075 176.600 -0.058 0.000 1.003 172 K CA 0.908 57.168 56.287 -0.045 0.000 0.957 172 K CB 1.274 33.743 32.500 -0.052 0.000 0.939 172 K HN 0.982 nan 8.250 nan 0.000 0.482 173 S N -0.719 114.946 115.700 -0.059 0.000 2.570 173 S HA 0.837 5.302 4.470 -0.007 0.000 0.270 173 S C -1.368 173.194 174.600 -0.063 0.000 1.149 173 S CA -0.940 57.220 58.200 -0.068 0.000 0.837 173 S CB 2.166 65.333 63.200 -0.055 0.000 1.124 173 S HN 0.671 nan 8.310 nan 0.000 0.465 174 A N 1.006 123.785 122.820 -0.067 0.000 2.594 174 A HA 0.716 5.032 4.320 -0.007 0.000 0.295 174 A C -1.631 175.953 177.584 -0.000 0.000 1.071 174 A CA -0.823 51.191 52.037 -0.039 0.000 0.685 174 A CB 0.973 19.940 19.000 -0.054 0.000 1.285 174 A HN 0.756 nan 8.150 nan 0.000 0.405 175 D N 0.225 120.639 120.400 0.023 0.000 2.414 175 D HA 0.421 5.056 4.640 -0.007 0.000 0.242 175 D C -1.049 175.339 176.300 0.146 0.000 1.129 175 D CA 1.244 55.273 54.000 0.048 0.000 0.885 175 D CB 0.485 41.297 40.800 0.019 0.000 1.198 175 D HN 0.345 nan 8.370 nan 0.000 0.437 176 F N 1.554 121.446 119.950 -0.097 0.000 3.065 176 F HA 0.132 4.662 4.527 0.005 0.000 0.383 176 F C -0.596 175.140 175.800 -0.106 0.000 1.259 176 F CA -0.445 57.489 58.000 -0.110 0.000 1.217 176 F CB 0.517 39.416 39.000 -0.168 0.000 2.042 176 F HN 0.156 nan 8.300 nan 0.000 0.641 177 T N -0.800 113.618 114.554 -0.226 0.000 2.945 177 T HA 0.438 4.784 4.350 -0.007 0.000 0.286 177 T C 0.075 174.638 174.700 -0.228 0.000 1.025 177 T CA -0.706 61.280 62.100 -0.190 0.000 1.039 177 T CB 1.618 70.428 68.868 -0.097 0.000 1.068 177 T HN 0.450 nan 8.240 nan 0.000 0.497 178 N N -1.035 117.581 118.700 -0.140 0.000 2.758 178 N HA -0.172 4.563 4.740 -0.007 0.000 0.248 178 N C -1.238 174.215 175.510 -0.095 0.000 1.076 178 N CA 0.356 53.350 53.050 -0.095 0.000 0.696 178 N CB -1.717 36.720 38.487 -0.082 0.000 0.979 178 N HN 0.652 nan 8.380 nan 0.000 0.550 179 F N 1.231 121.035 119.950 -0.242 0.000 2.427 179 F HA 0.411 4.939 4.527 0.001 0.000 0.346 179 F C -0.170 175.679 175.800 0.083 0.000 1.120 179 F CA -1.052 56.855 58.000 -0.155 0.000 1.033 179 F CB 0.988 39.835 39.000 -0.256 0.000 1.126 179 F HN -0.041 nan 8.300 nan 0.000 0.462 180 D N 8.661 128.667 120.400 -0.657 0.000 2.427 180 D HA 0.302 4.938 4.640 -0.007 0.000 0.226 180 D C -1.749 174.272 176.300 -0.465 0.000 1.076 180 D CA -2.533 51.265 54.000 -0.336 0.000 0.849 180 D CB 1.773 42.447 40.800 -0.210 0.000 1.052 180 D HN 0.266 nan 8.370 nan 0.000 0.515 181 P HA -0.123 nan 4.420 nan 0.000 0.223 181 P C 1.074 178.378 177.300 0.007 0.000 1.144 181 P CA 0.541 63.641 63.100 0.000 0.000 0.783 181 P CB 0.373 31.993 31.700 -0.133 0.000 0.771 182 R N -0.386 120.141 120.500 0.045 0.000 2.241 182 R HA -0.009 4.327 4.340 -0.007 0.000 0.224 182 R C 2.301 178.604 176.300 0.005 0.000 1.101 182 R CA 1.152 57.293 56.100 0.069 0.000 0.995 182 R CB -0.840 29.490 30.300 0.050 0.000 0.870 182 R HN 0.253 nan 8.270 nan 0.000 0.463 183 G N -0.265 108.506 108.800 -0.049 0.000 2.985 183 G HA2 -0.006 3.950 3.960 -0.007 0.000 0.209 183 G HA3 -0.006 3.950 3.960 -0.007 0.000 0.209 183 G C 1.045 175.968 174.900 0.039 0.000 1.165 183 G CA -0.067 45.018 45.100 -0.025 0.000 0.776 183 G HN 0.163 nan 8.290 nan 0.000 0.541 184 L N 0.069 121.316 121.223 0.039 0.000 2.766 184 L HA 0.401 4.737 4.340 -0.007 0.000 0.242 184 L C 0.351 177.242 176.870 0.036 0.000 1.136 184 L CA -0.118 54.760 54.840 0.064 0.000 0.933 184 L CB 0.207 42.279 42.059 0.021 0.000 1.241 184 L HN 0.042 nan 8.230 nan 0.000 0.522 185 L N 1.112 122.351 121.223 0.026 0.000 2.399 185 L HA 0.412 4.748 4.340 -0.007 0.000 0.266 185 L C -1.961 174.914 176.870 0.009 0.000 1.114 185 L CA -1.861 52.986 54.840 0.013 0.000 0.804 185 L CB 0.254 42.316 42.059 0.005 0.000 1.146 185 L HN -0.161 nan 8.230 nan 0.000 0.451 186 P HA 0.088 nan 4.420 nan 0.000 0.279 186 P C 0.192 177.481 177.300 -0.019 0.000 1.282 186 P CA -0.488 62.609 63.100 -0.004 0.000 0.788 186 P CB 0.952 32.647 31.700 -0.008 0.000 1.139 187 E N -0.354 119.833 120.200 -0.023 0.000 2.072 187 E HA -0.062 4.284 4.350 -0.007 0.000 0.190 187 E C 0.415 176.988 176.600 -0.045 0.000 0.982 187 E CA 0.631 57.012 56.400 -0.030 0.000 0.803 187 E CB 0.020 29.703 29.700 -0.028 0.000 0.755 187 E HN 0.329 nan 8.360 nan 0.000 0.453 188 S N -0.599 115.065 115.700 -0.060 0.000 2.578 188 S HA 0.350 4.816 4.470 -0.007 0.000 0.283 188 S C 0.287 174.844 174.600 -0.073 0.000 1.195 188 S CA -0.687 57.465 58.200 -0.080 0.000 1.050 188 S CB 1.031 64.154 63.200 -0.128 0.000 1.012 188 S HN 0.297 nan 8.310 nan 0.000 0.511 189 L N 2.495 123.685 121.223 -0.054 0.000 2.965 189 L HA 0.351 4.687 4.340 -0.007 0.000 0.254 189 L C -0.428 176.484 176.870 0.070 0.000 1.220 189 L CA -0.280 54.556 54.840 -0.007 0.000 1.023 189 L CB 0.109 42.161 42.059 -0.010 0.000 1.355 189 L HN 0.470 nan 8.230 nan 0.000 0.545 190 D N 1.228 121.592 120.400 -0.061 0.000 2.389 190 D HA 0.291 4.927 4.640 -0.007 0.000 0.247 190 D C -0.431 175.826 176.300 -0.071 0.000 1.128 190 D CA 0.552 54.467 54.000 -0.142 0.000 0.884 190 D CB 0.803 41.294 40.800 -0.516 0.000 1.194 190 D HN 0.127 nan 8.370 nan 0.000 0.441 191 Y N -0.942 119.345 120.300 -0.023 0.000 2.677 191 Y HA 0.689 5.234 4.550 -0.007 0.000 0.334 191 Y C -1.405 174.527 175.900 0.052 0.000 1.154 191 Y CA -1.440 56.645 58.100 -0.025 0.000 1.070 191 Y CB 1.184 39.657 38.460 0.022 0.000 1.294 191 Y HN 0.208 nan 8.280 nan 0.000 0.475 192 W N 0.687 122.248 121.300 0.434 0.000 2.666 192 W HA 0.613 5.268 4.660 -0.009 0.000 0.334 192 W C -0.960 175.807 176.519 0.413 0.000 1.051 192 W CA -0.824 56.697 57.345 0.293 0.000 1.224 192 W CB 2.311 31.922 29.460 0.251 0.000 1.405 192 W HN 0.688 nan 8.180 nan 0.000 0.513 193 T N 3.014 117.913 114.554 0.574 0.000 2.916 193 T HA 0.652 4.998 4.350 -0.007 0.000 0.298 193 T C -1.612 173.345 174.700 0.428 0.000 1.031 193 T CA -0.199 62.170 62.100 0.449 0.000 0.993 193 T CB 1.250 70.347 68.868 0.382 0.000 1.045 193 T HN 0.326 nan 8.240 nan 0.000 0.454 194 Y N 2.041 122.486 120.300 0.241 0.000 2.656 194 Y HA 0.777 5.322 4.550 -0.008 0.000 0.334 194 Y C -3.300 172.732 175.900 0.219 0.000 1.179 194 Y CA -2.785 55.428 58.100 0.187 0.000 1.050 194 Y CB 0.496 39.047 38.460 0.152 0.000 1.308 194 Y HN 0.383 nan 8.280 nan 0.000 0.456 195 P HA 0.501 nan 4.420 nan 0.000 0.287 195 P C -0.337 177.026 177.300 0.105 0.000 1.294 195 P CA 0.359 63.493 63.100 0.056 0.000 0.776 195 P CB 1.507 33.276 31.700 0.116 0.000 0.889 196 G N 1.467 110.311 108.800 0.073 0.000 3.085 196 G HA2 0.707 4.662 3.960 -0.007 0.000 0.264 196 G HA3 0.707 4.662 3.960 -0.007 0.000 0.264 196 G C -0.926 174.094 174.900 0.201 0.000 1.206 196 G CA -0.434 44.808 45.100 0.237 0.000 0.809 196 G HN 0.595 nan 8.290 nan 0.000 0.592 197 S N -1.739 114.122 115.700 0.269 0.000 2.840 197 S HA 0.703 5.168 4.470 -0.007 0.000 0.307 197 S C -0.803 173.897 174.600 0.165 0.000 1.180 197 S CA -0.797 57.486 58.200 0.138 0.000 0.846 197 S CB 0.777 64.025 63.200 0.080 0.000 1.233 197 S HN 0.611 nan 8.310 nan 0.000 0.548 198 L N 1.627 122.867 121.223 0.028 0.000 2.397 198 L HA 0.377 4.712 4.340 -0.007 0.000 0.271 198 L C 1.504 178.427 176.870 0.088 0.000 1.148 198 L CA -0.150 54.707 54.840 0.028 0.000 0.825 198 L CB 1.022 43.093 42.059 0.020 0.000 1.117 198 L HN 1.075 nan 8.230 nan 0.000 0.456 199 T N -3.032 111.635 114.554 0.188 0.000 3.144 199 T HA 0.085 4.430 4.350 -0.007 0.000 0.249 199 T C 0.479 175.300 174.700 0.201 0.000 1.089 199 T CA 0.021 62.243 62.100 0.203 0.000 0.989 199 T CB -0.387 68.608 68.868 0.212 0.000 0.992 199 T HN 0.736 nan 8.240 nan 0.000 0.540 200 T N -0.894 113.632 114.554 -0.048 0.000 2.909 200 T HA 0.636 4.982 4.350 -0.007 0.000 0.299 200 T C -3.490 170.703 174.700 -0.845 0.000 1.073 200 T CA -2.311 59.445 62.100 -0.573 0.000 0.999 200 T CB 1.944 70.577 68.868 -0.392 0.000 1.098 200 T HN -0.215 nan 8.240 nan 0.000 0.477 201 P HA 0.174 nan 4.420 nan 0.000 0.266 201 P C -1.506 175.185 177.300 -1.014 0.000 1.195 201 P CA -1.238 60.837 63.100 -1.708 0.000 0.768 201 P CB -0.015 29.943 31.700 -2.904 0.000 0.838 202 P HA -0.079 nan 4.420 nan 0.000 0.229 202 P C 0.496 177.547 177.300 -0.415 0.000 1.150 202 P CA 0.625 63.393 63.100 -0.553 0.000 0.765 202 P CB -0.120 31.503 31.700 -0.129 0.000 0.783 203 L N -3.408 117.582 121.223 -0.389 0.000 4.179 203 L HA -0.207 4.129 4.340 -0.007 0.000 0.418 203 L C 0.428 177.255 176.870 -0.071 0.000 1.168 203 L CA -0.058 54.668 54.840 -0.191 0.000 0.972 203 L CB -2.228 39.725 42.059 -0.177 0.000 2.005 203 L HN 0.050 nan 8.230 nan 0.000 0.935 204 L N 0.630 121.812 121.223 -0.068 0.000 2.514 204 L HA -0.036 4.299 4.340 -0.007 0.000 0.280 204 L C 1.232 178.092 176.870 -0.017 0.000 1.223 204 L CA 0.559 55.380 54.840 -0.033 0.000 0.864 204 L CB 0.037 42.069 42.059 -0.043 0.000 1.118 204 L HN 0.160 nan 8.230 nan 0.000 0.494 205 E N 2.223 122.421 120.200 -0.004 0.000 2.232 205 E HA 0.119 4.465 4.350 -0.007 0.000 0.296 205 E C 0.016 176.615 176.600 -0.001 0.000 1.372 205 E CA -0.286 56.123 56.400 0.014 0.000 1.527 205 E CB 0.096 29.815 29.700 0.031 0.000 1.424 205 E HN 0.660 nan 8.360 nan 0.000 0.485 206 C N 0.122 119.408 119.300 -0.024 0.000 3.183 206 C HA 0.199 4.654 4.460 -0.007 0.000 0.285 206 C C 0.908 175.879 174.990 -0.032 0.000 1.313 206 C CA -0.539 58.459 59.018 -0.034 0.000 1.711 206 C CB -0.508 27.191 27.740 -0.068 0.000 2.135 206 C HN 0.236 nan 8.230 nan 0.000 0.651 207 V N 1.502 121.369 119.914 -0.079 0.000 2.539 207 V HA 0.372 4.488 4.120 -0.007 0.000 0.292 207 V C 0.175 176.142 176.094 -0.213 0.000 1.045 207 V CA 0.363 62.536 62.300 -0.211 0.000 0.945 207 V CB 1.510 33.015 31.823 -0.531 0.000 0.993 207 V HN 0.300 nan 8.190 nan 0.000 0.464 208 T N 4.026 118.412 114.554 -0.279 0.000 2.853 208 T HA 0.298 4.644 4.350 -0.007 0.000 0.317 208 T C -0.554 173.914 174.700 -0.387 0.000 1.059 208 T CA -0.129 61.827 62.100 -0.240 0.000 0.954 208 T CB -0.034 68.719 68.868 -0.192 0.000 0.994 208 T HN 0.558 nan 8.240 nan 0.000 0.479 209 W N 3.781 124.865 121.300 -0.360 0.000 2.266 209 W HA 0.504 5.157 4.660 -0.011 0.000 0.317 209 W C 0.181 176.601 176.519 -0.165 0.000 1.310 209 W CA -0.707 56.445 57.345 -0.322 0.000 1.207 209 W CB 0.364 29.452 29.460 -0.620 0.000 1.199 209 W HN 0.445 nan 8.180 nan 0.000 0.544 210 I N 4.795 125.442 120.570 0.127 0.000 2.517 210 I HA 0.178 4.343 4.170 -0.007 0.000 0.280 210 I C -0.909 175.311 176.117 0.171 0.000 1.061 210 I CA -0.905 60.438 61.300 0.072 0.000 1.091 210 I CB 0.803 38.674 38.000 -0.215 0.000 1.205 210 I HN -0.091 nan 8.210 nan 0.000 0.459 211 V N 6.148 126.238 119.914 0.294 0.000 2.370 211 V HA 0.346 4.461 4.120 -0.007 0.000 0.279 211 V C 0.226 176.489 176.094 0.282 0.000 1.029 211 V CA -0.689 61.743 62.300 0.220 0.000 0.870 211 V CB 1.633 33.583 31.823 0.211 0.000 0.984 211 V HN 0.385 nan 8.190 nan 0.000 0.451 212 L N 4.549 125.825 121.223 0.088 0.000 2.380 212 L HA 0.306 4.641 4.340 -0.007 0.000 0.273 212 L C 1.462 178.352 176.870 0.032 0.000 1.138 212 L CA 0.402 55.263 54.840 0.034 0.000 0.832 212 L CB 0.361 42.411 42.059 -0.014 0.000 1.124 212 L HN 0.730 nan 8.230 nan 0.000 0.454 213 K N 2.462 122.721 120.400 -0.235 0.000 1.985 213 K HA -0.126 4.189 4.320 -0.007 0.000 0.210 213 K C 0.561 177.157 176.600 -0.007 0.000 1.047 213 K CA 1.152 57.213 56.287 -0.376 0.000 0.932 213 K CB 0.148 32.136 32.500 -0.853 0.000 0.716 213 K HN 0.647 nan 8.250 nan 0.000 0.439 214 E N 1.877 122.027 120.200 -0.083 0.000 2.257 214 E HA 0.124 4.469 4.350 -0.007 0.000 0.278 214 E C -2.376 174.247 176.600 0.038 0.000 1.049 214 E CA -2.499 53.889 56.400 -0.019 0.000 0.876 214 E CB 0.995 30.656 29.700 -0.066 0.000 1.035 214 E HN 0.154 nan 8.360 nan 0.000 0.419 215 P HA 0.197 nan 4.420 nan 0.000 0.276 215 P C -0.621 176.708 177.300 0.049 0.000 1.252 215 P CA -0.257 62.869 63.100 0.044 0.000 0.802 215 P CB 0.531 32.216 31.700 -0.025 0.000 1.035 216 I N -2.342 118.265 120.570 0.062 0.000 2.530 216 I HA 0.656 4.821 4.170 -0.007 0.000 0.297 216 I C -0.101 176.063 176.117 0.078 0.000 1.011 216 I CA -0.922 60.418 61.300 0.067 0.000 1.107 216 I CB 2.155 40.204 38.000 0.082 0.000 1.285 216 I HN 0.233 nan 8.210 nan 0.000 0.436 217 S N 5.442 121.180 115.700 0.063 0.000 2.617 217 S HA 0.861 5.326 4.470 -0.007 0.000 0.283 217 S C -0.227 174.396 174.600 0.037 0.000 1.189 217 S CA -0.373 57.860 58.200 0.055 0.000 1.036 217 S CB 1.727 64.954 63.200 0.045 0.000 1.014 217 S HN 1.125 nan 8.310 nan 0.000 0.522 218 V N -0.337 119.585 119.914 0.014 0.000 3.114 218 V HA 0.851 4.966 4.120 -0.007 0.000 0.308 218 V C -0.076 175.989 176.094 -0.048 0.000 1.168 218 V CA -0.743 61.541 62.300 -0.028 0.000 1.015 218 V CB 1.218 32.991 31.823 -0.083 0.000 1.050 218 V HN 1.193 nan 8.190 nan 0.000 0.433 219 S N 0.769 116.431 115.700 -0.064 0.000 2.601 219 S HA 0.334 4.800 4.470 -0.007 0.000 0.271 219 S C 1.429 175.972 174.600 -0.095 0.000 1.305 219 S CA 0.313 58.477 58.200 -0.061 0.000 1.022 219 S CB 1.348 64.520 63.200 -0.046 0.000 0.940 219 S HN 1.848 nan 8.310 nan 0.000 0.525 220 S N 1.301 116.959 115.700 -0.070 0.000 2.383 220 S HA -0.190 4.275 4.470 -0.007 0.000 0.229 220 S C 1.695 176.237 174.600 -0.097 0.000 1.030 220 S CA 1.539 59.694 58.200 -0.074 0.000 1.002 220 S CB -0.741 62.433 63.200 -0.043 0.000 0.829 220 S HN 0.844 nan 8.310 nan 0.000 0.467 221 E N 0.832 120.981 120.200 -0.086 0.000 2.285 221 E HA -0.102 4.244 4.350 -0.007 0.000 0.194 221 E C 2.051 178.574 176.600 -0.128 0.000 0.997 221 E CA 0.661 57.009 56.400 -0.086 0.000 0.845 221 E CB -0.612 29.054 29.700 -0.057 0.000 0.782 221 E HN 0.709 nan 8.360 nan 0.000 0.491 222 Q N 0.780 120.480 119.800 -0.167 0.000 2.049 222 Q HA -0.028 4.308 4.340 -0.007 0.000 0.198 222 Q C 2.464 178.183 176.000 -0.468 0.000 0.971 222 Q CA 1.411 57.070 55.803 -0.240 0.000 0.833 222 Q CB 0.072 28.683 28.738 -0.213 0.000 0.896 222 Q HN 0.147 nan 8.270 nan 0.000 0.434 223 V N 1.298 120.908 119.914 -0.507 0.000 2.515 223 V HA -0.223 3.892 4.120 -0.007 0.000 0.250 223 V C 2.164 177.991 176.094 -0.445 0.000 1.058 223 V CA 1.274 63.151 62.300 -0.704 0.000 1.064 223 V CB -0.490 31.094 31.823 -0.398 0.000 0.675 223 V HN 0.352 nan 8.190 nan 0.000 0.461 224 L N -0.226 120.850 121.223 -0.244 0.000 2.191 224 L HA -0.118 4.217 4.340 -0.007 0.000 0.212 224 L C 2.611 179.416 176.870 -0.109 0.000 1.103 224 L CA 1.190 55.953 54.840 -0.129 0.000 0.769 224 L CB -0.401 41.609 42.059 -0.083 0.000 0.908 224 L HN 0.315 nan 8.230 nan 0.000 0.438 225 K N -0.609 119.713 120.400 -0.129 0.000 2.217 225 K HA -0.098 4.217 4.320 -0.007 0.000 0.202 225 K C 1.968 178.529 176.600 -0.065 0.000 1.051 225 K CA 1.002 57.239 56.287 -0.084 0.000 0.952 225 K CB -0.248 32.205 32.500 -0.078 0.000 0.736 225 K HN 0.176 nan 8.250 nan 0.000 0.453 226 F N 1.728 121.393 119.950 -0.475 0.000 2.113 226 F HA -0.063 4.468 4.527 0.006 0.000 0.297 226 F C 2.126 177.644 175.800 -0.470 0.000 1.103 226 F CA 0.998 58.501 58.000 -0.829 0.000 1.248 226 F CB -0.592 37.485 39.000 -1.539 0.000 0.999 226 F HN -0.043 nan 8.300 nan 0.000 0.475 227 R N 0.112 120.601 120.500 -0.018 0.000 2.339 227 R HA -0.043 4.293 4.340 -0.007 0.000 0.199 227 R C 1.440 177.802 176.300 0.105 0.000 1.018 227 R CA 0.467 56.685 56.100 0.198 0.000 1.036 227 R CB -0.152 30.242 30.300 0.157 0.000 0.899 227 R HN 0.248 nan 8.270 nan 0.000 0.473 228 K N -0.125 120.292 120.400 0.028 0.000 2.358 228 K HA 0.125 4.441 4.320 -0.007 0.000 0.197 228 K C 0.051 176.642 176.600 -0.016 0.000 1.025 228 K CA -0.072 56.215 56.287 -0.001 0.000 1.104 228 K CB 0.504 32.986 32.500 -0.030 0.000 0.855 228 K HN -0.031 nan 8.250 nan 0.000 0.531 229 L N 1.367 122.591 121.223 0.002 0.000 2.456 229 L HA 0.179 4.515 4.340 -0.007 0.000 0.257 229 L C 0.099 176.943 176.870 -0.042 0.000 1.162 229 L CA 0.287 55.119 54.840 -0.014 0.000 0.808 229 L CB 0.478 42.564 42.059 0.045 0.000 1.136 229 L HN 0.132 nan 8.230 nan 0.000 0.466 230 N N 0.432 119.105 118.700 -0.045 0.000 2.314 230 N HA 0.298 5.034 4.740 -0.007 0.000 0.304 230 N C 0.144 175.655 175.510 0.001 0.000 1.073 230 N CA -0.635 52.392 53.050 -0.039 0.000 0.822 230 N CB 1.724 40.217 38.487 0.011 0.000 1.280 230 N HN 0.290 nan 8.380 nan 0.000 0.489 231 F N 0.728 120.715 119.950 0.061 0.000 2.179 231 F HA -0.024 4.476 4.527 -0.046 0.000 0.292 231 F C 1.729 177.536 175.800 0.010 0.000 1.089 231 F CA 0.284 58.309 58.000 0.043 0.000 1.295 231 F CB -0.334 38.697 39.000 0.051 0.000 1.041 231 F HN 0.511 nan 8.300 nan 0.000 0.487 232 N N 0.908 119.743 118.700 0.226 0.000 2.340 232 N HA 0.098 4.834 4.740 -0.007 0.000 0.236 232 N C 0.332 175.881 175.510 0.065 0.000 1.296 232 N CA 0.582 53.699 53.050 0.112 0.000 0.896 232 N CB 0.628 39.172 38.487 0.094 0.000 1.127 232 N HN 0.146 nan 8.380 nan 0.000 0.442 233 G N -0.695 108.127 108.800 0.037 0.000 2.462 233 G HA2 0.200 4.156 3.960 -0.007 0.000 0.319 233 G HA3 0.200 4.156 3.960 -0.007 0.000 0.319 233 G C -0.584 174.324 174.900 0.014 0.000 1.171 233 G CA -0.650 44.461 45.100 0.018 0.000 0.920 233 G HN 0.775 nan 8.290 nan 0.000 0.499 234 E N -0.551 119.652 120.200 0.005 0.000 2.452 234 E HA 0.342 4.688 4.350 -0.007 0.000 0.261 234 E C 1.336 177.938 176.600 0.003 0.000 0.987 234 E CA 1.069 57.470 56.400 0.002 0.000 0.926 234 E CB 0.089 29.786 29.700 -0.005 0.000 0.934 234 E HN 1.137 nan 8.360 nan 0.000 0.452 235 G N 3.345 112.148 108.800 0.005 0.000 2.176 235 G HA2 -0.273 3.682 3.960 -0.007 0.000 0.253 235 G HA3 -0.273 3.682 3.960 -0.007 0.000 0.253 235 G C -0.196 174.709 174.900 0.009 0.000 0.979 235 G CA 0.399 45.502 45.100 0.005 0.000 0.641 235 G HN 0.581 nan 8.290 nan 0.000 0.530 236 E N 0.438 120.647 120.200 0.014 0.000 2.235 236 E HA 0.511 4.856 4.350 -0.007 0.000 0.265 236 E C -2.606 174.009 176.600 0.026 0.000 0.940 236 E CA -2.328 54.083 56.400 0.018 0.000 0.819 236 E CB 1.383 31.096 29.700 0.022 0.000 1.206 236 E HN 0.062 nan 8.360 nan 0.000 0.409 237 P HA -0.087 nan 4.420 nan 0.000 0.264 237 P C -0.799 176.530 177.300 0.048 0.000 1.183 237 P CA 0.335 63.456 63.100 0.034 0.000 0.763 237 P CB 0.357 32.077 31.700 0.033 0.000 0.807 238 E N 2.384 122.613 120.200 0.047 0.000 2.217 238 E HA 0.031 4.376 4.350 -0.007 0.000 0.279 238 E C -0.410 176.239 176.600 0.081 0.000 1.068 238 E CA -0.244 56.190 56.400 0.056 0.000 0.882 238 E CB 0.258 29.982 29.700 0.041 0.000 1.039 238 E HN 0.342 nan 8.360 nan 0.000 0.418 239 E N 6.160 126.430 120.200 0.116 0.000 2.149 239 E HA 0.175 4.521 4.350 -0.007 0.000 0.255 239 E C -0.713 175.974 176.600 0.145 0.000 0.888 239 E CA -0.605 55.906 56.400 0.184 0.000 0.742 239 E CB 0.650 30.519 29.700 0.283 0.000 1.164 239 E HN 0.596 nan 8.360 nan 0.000 0.422 240 L N 4.298 125.565 121.223 0.072 0.000 2.490 240 L HA 0.092 4.428 4.340 -0.007 0.000 0.274 240 L C 0.873 177.562 176.870 -0.301 0.000 1.201 240 L CA 0.441 55.257 54.840 -0.040 0.000 0.869 240 L CB 0.384 42.464 42.059 0.034 0.000 1.123 240 L HN 0.600 nan 8.230 nan 0.000 0.484 241 M N 6.210 125.495 119.600 -0.524 0.000 2.497 241 M HA 0.342 4.818 4.480 -0.007 0.000 0.336 241 M C -0.796 175.360 176.300 -0.240 0.000 1.378 241 M CA -0.351 54.331 55.300 -1.031 0.000 1.375 241 M CB -0.049 32.202 32.600 -0.582 0.000 1.337 241 M HN 0.468 nan 8.290 nan 0.000 0.461 242 V N 0.875 120.650 119.914 -0.232 0.000 3.049 242 V HA 0.563 4.678 4.120 -0.007 0.000 0.309 242 V C -0.564 175.545 176.094 0.025 0.000 1.148 242 V CA -0.905 61.410 62.300 0.024 0.000 0.990 242 V CB 1.983 33.937 31.823 0.218 0.000 1.039 242 V HN 0.720 nan 8.190 nan 0.000 0.430 243 D N 2.557 123.002 120.400 0.076 0.000 2.705 243 D HA -0.150 4.486 4.640 -0.007 0.000 0.240 243 D C 0.256 176.377 176.300 -0.298 0.000 1.137 243 D CA 1.391 55.473 54.000 0.135 0.000 0.677 243 D CB -0.876 40.000 40.800 0.126 0.000 1.049 243 D HN 1.078 nan 8.370 nan 0.000 0.427 244 N N 0.236 118.704 118.700 -0.387 0.000 2.575 244 N HA 0.055 4.790 4.740 -0.007 0.000 0.275 244 N C -0.016 175.198 175.510 -0.493 0.000 1.202 244 N CA -0.598 51.863 53.050 -0.982 0.000 0.945 244 N CB -0.364 37.750 38.487 -0.622 0.000 1.247 244 N HN 0.467 nan 8.380 nan 0.000 0.510 245 W N -0.424 120.721 121.300 -0.258 0.000 2.781 245 W HA 0.570 5.225 4.660 -0.008 0.000 0.345 245 W C -0.615 176.055 176.519 0.252 0.000 1.085 245 W CA -1.074 56.333 57.345 0.104 0.000 1.198 245 W CB 0.833 30.354 29.460 0.102 0.000 1.423 245 W HN -0.172 nan 8.180 nan 0.000 0.532 246 R N 3.030 123.797 120.500 0.446 0.000 2.346 246 R HA 0.431 4.767 4.340 -0.007 0.000 0.311 246 R C -2.367 174.095 176.300 0.270 0.000 0.983 246 R CA -1.723 54.516 56.100 0.231 0.000 0.880 246 R CB 1.543 31.979 30.300 0.228 0.000 1.100 246 R HN 0.094 nan 8.270 nan 0.000 0.453 247 P HA 0.010 nan 4.420 nan 0.000 0.269 247 P C -0.929 176.403 177.300 0.053 0.000 1.209 247 P CA -0.060 63.150 63.100 0.183 0.000 0.776 247 P CB 0.725 32.464 31.700 0.065 0.000 0.876 248 A N 3.258 126.099 122.820 0.035 0.000 2.561 248 A HA 0.111 4.427 4.320 -0.007 0.000 0.234 248 A C 0.367 177.911 177.584 -0.067 0.000 1.055 248 A CA 0.298 52.299 52.037 -0.060 0.000 0.756 248 A CB -0.297 18.661 19.000 -0.071 0.000 0.986 248 A HN 0.458 nan 8.150 nan 0.000 0.505 249 Q N 0.607 120.350 119.800 -0.095 0.000 2.306 249 Q HA 0.521 4.856 4.340 -0.007 0.000 0.269 249 Q C -2.596 173.353 176.000 -0.085 0.000 1.053 249 Q CA -2.074 53.684 55.803 -0.076 0.000 0.879 249 Q CB 0.039 28.742 28.738 -0.059 0.000 1.344 249 Q HN 0.496 nan 8.270 nan 0.000 0.464 250 P HA 0.054 nan 4.420 nan 0.000 0.271 250 P C 0.396 177.658 177.300 -0.064 0.000 1.220 250 P CA -0.241 62.822 63.100 -0.062 0.000 0.768 250 P CB 0.509 32.181 31.700 -0.046 0.000 0.848 251 L N 3.698 124.873 121.223 -0.081 0.000 2.156 251 L HA -0.015 4.320 4.340 -0.007 0.000 0.208 251 L C 0.473 177.322 176.870 -0.035 0.000 1.095 251 L CA 1.239 56.026 54.840 -0.088 0.000 0.770 251 L CB -0.990 40.996 42.059 -0.121 0.000 0.914 251 L HN 0.362 nan 8.230 nan 0.000 0.439 252 K N 1.693 122.076 120.400 -0.029 0.000 3.689 252 K HA -0.329 3.986 4.320 -0.007 0.000 0.276 252 K C 0.685 177.286 176.600 0.002 0.000 0.932 252 K CA 0.719 56.999 56.287 -0.011 0.000 0.758 252 K CB -2.011 30.488 32.500 -0.002 0.000 1.500 252 K HN 0.907 nan 8.250 nan 0.000 0.448 253 N N -2.472 116.227 118.700 -0.002 0.000 2.915 253 N HA -0.262 4.473 4.740 -0.007 0.000 0.192 253 N C -0.162 175.359 175.510 0.018 0.000 1.128 253 N CA 1.043 54.097 53.050 0.007 0.000 1.079 253 N CB -0.714 37.781 38.487 0.013 0.000 0.964 253 N HN 0.398 nan 8.380 nan 0.000 0.561 254 R N 1.653 122.168 120.500 0.026 0.000 2.873 254 R HA 0.076 4.412 4.340 -0.007 0.000 0.267 254 R C 0.103 176.424 176.300 0.035 0.000 1.009 254 R CA 0.773 56.906 56.100 0.054 0.000 1.152 254 R CB 0.279 30.632 30.300 0.089 0.000 1.047 254 R HN 0.406 nan 8.270 nan 0.000 0.470 255 Q N 1.839 121.677 119.800 0.064 0.000 2.353 255 Q HA 0.381 4.716 4.340 -0.007 0.000 0.268 255 Q C -1.272 174.785 176.000 0.096 0.000 1.045 255 Q CA -0.604 55.231 55.803 0.054 0.000 0.811 255 Q CB 1.442 30.210 28.738 0.050 0.000 1.305 255 Q HN 0.504 nan 8.270 nan 0.000 0.447 256 I N 3.766 124.373 120.570 0.061 0.000 2.339 256 I HA 0.375 4.540 4.170 -0.007 0.000 0.290 256 I C -0.304 175.887 176.117 0.123 0.000 0.994 256 I CA -0.632 60.737 61.300 0.116 0.000 1.191 256 I CB 1.427 39.437 38.000 0.016 0.000 1.343 256 I HN 0.397 nan 8.210 nan 0.000 0.458 257 K N 4.885 125.387 120.400 0.171 0.000 2.123 257 K HA 0.789 5.105 4.320 -0.007 0.000 0.259 257 K C -0.618 176.056 176.600 0.123 0.000 0.960 257 K CA -0.666 55.685 56.287 0.106 0.000 0.872 257 K CB 2.372 34.910 32.500 0.064 0.000 1.079 257 K HN 0.668 nan 8.250 nan 0.000 0.440 258 A N 0.722 123.527 122.820 -0.026 0.000 2.337 258 A HA 0.291 4.607 4.320 -0.007 0.000 0.329 258 A C 0.592 177.966 177.584 -0.350 0.000 1.146 258 A CA -0.629 51.261 52.037 -0.245 0.000 0.800 258 A CB 1.073 19.795 19.000 -0.463 0.000 1.220 258 A HN 0.756 nan 8.150 nan 0.000 0.472 259 S N 0.703 116.118 115.700 -0.475 0.000 2.575 259 S HA 0.340 4.805 4.470 -0.007 0.000 0.215 259 S C 0.213 174.855 174.600 0.069 0.000 0.966 259 S CA 0.243 58.200 58.200 -0.404 0.000 0.911 259 S CB -0.790 61.867 63.200 -0.906 0.000 0.780 259 S HN 1.066 nan 8.310 nan 0.000 0.514 260 F N 0.000 119.979 119.950 0.048 0.000 2.286 260 F HA 0.000 4.522 4.527 -0.008 0.000 0.279 260 F CA 0.000 58.038 58.000 0.063 0.000 1.383 260 F CB 0.000 38.925 39.000 -0.126 0.000 1.145 260 F HN 0.000 nan 8.300 nan 0.000 0.574