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 1h5s_1_D DATA FIRST_RESID 2 DATA SEQUENCE KMRKGIILAG GSGTRLYPVT MAVSKQLLPI YDKPMIYYPL STLMLAGIRD DATA SEQUENCE ILIISTPQDT PRFQQLLGDG SQWGLNLQYK VQPSPDGLAQ AFIIGEEFIG DATA SEQUENCE ADDCALVLGD NIFYGHDLPK LMEAAVNKES GATVFAYHVN DPERYGVVEF DATA SEQUENCE DKNGTAISLE EKPLEPKSNY AVTGLYFYDN DVVQMAKNLK PSARGELEIT DATA SEQUENCE DINRIYLEQG RLSVALMGRG YAWLDTGTHQ SLIEASNFIA TIEERQGLKV DATA SEQUENCE SCPEEIAFRK GFIDVEQVRK LAVPLIKNNY GQYLYKMTKD 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 2 K HA 0.000 nan 4.320 nan 0.000 0.191 2 K C 0.000 176.568 176.600 -0.053 0.000 0.988 2 K CA 0.000 56.223 56.287 -0.107 0.000 0.838 2 K CB 0.000 32.450 32.500 -0.083 0.000 1.064 3 M N 0.860 120.432 119.600 -0.047 0.000 2.082 3 M HA -0.040 4.440 4.480 0.001 0.000 0.258 3 M C 0.849 177.136 176.300 -0.021 0.000 1.069 3 M CA 1.465 56.746 55.300 -0.031 0.000 1.102 3 M CB -0.711 31.875 32.600 -0.024 0.000 1.336 3 M HN 0.164 nan 8.290 nan 0.000 0.404 4 R N 1.596 122.096 120.500 -0.000 0.000 2.539 4 R HA 0.316 4.656 4.340 0.001 0.000 0.275 4 R C -0.344 175.993 176.300 0.062 0.000 1.077 4 R CA 0.072 56.191 56.100 0.033 0.000 1.097 4 R CB 0.748 31.084 30.300 0.061 0.000 1.018 4 R HN 0.215 nan 8.270 nan 0.000 0.483 5 K N 0.377 120.828 120.400 0.084 0.000 2.259 5 K HA 0.556 4.877 4.320 0.001 0.000 0.252 5 K C -0.381 176.359 176.600 0.233 0.000 0.936 5 K CA -0.650 55.735 56.287 0.162 0.000 0.810 5 K CB 2.369 34.861 32.500 -0.014 0.000 1.143 5 K HN 0.757 nan 8.250 nan 0.000 0.427 6 G N 1.647 110.641 108.800 0.323 0.000 2.690 6 G HA2 0.665 4.625 3.960 0.001 0.000 0.291 6 G HA3 0.665 4.625 3.960 0.001 0.000 0.291 6 G C -1.375 173.598 174.900 0.121 0.000 1.403 6 G CA -0.631 44.585 45.100 0.193 0.000 0.864 6 G HN 0.451 nan 8.290 nan 0.000 0.480 7 I N 0.582 121.173 120.570 0.034 0.000 2.498 7 I HA 0.427 4.598 4.170 0.001 0.000 0.290 7 I C -0.735 175.325 176.117 -0.096 0.000 1.032 7 I CA -0.741 60.496 61.300 -0.104 0.000 1.073 7 I CB 2.449 40.395 38.000 -0.091 0.000 1.251 7 I HN 0.197 nan 8.210 nan 0.000 0.426 8 I N 6.490 126.972 120.570 -0.146 0.000 2.355 8 I HA 0.242 4.412 4.170 0.001 0.000 0.288 8 I C -0.718 175.314 176.117 -0.142 0.000 0.999 8 I CA -0.710 60.526 61.300 -0.105 0.000 1.163 8 I CB 1.776 39.714 38.000 -0.103 0.000 1.316 8 I HN 0.311 nan 8.210 nan 0.000 0.454 9 L N 7.598 128.764 121.223 -0.094 0.000 2.268 9 L HA 0.546 4.886 4.340 0.001 0.000 0.289 9 L C 0.423 177.246 176.870 -0.078 0.000 1.064 9 L CA 0.292 55.072 54.840 -0.101 0.000 0.824 9 L CB 0.831 42.840 42.059 -0.082 0.000 1.202 9 L HN 0.685 nan 8.230 nan 0.000 0.433 10 A N 3.934 126.674 122.820 -0.134 0.000 2.956 10 A HA 0.717 5.037 4.320 0.001 0.000 0.294 10 A C 0.519 178.066 177.584 -0.061 0.000 0.993 10 A CA 0.166 52.117 52.037 -0.144 0.000 1.032 10 A CB -0.253 18.492 19.000 -0.425 0.000 1.129 10 A HN 0.779 nan 8.150 nan 0.000 0.505 11 G N -0.291 108.503 108.800 -0.010 0.000 3.434 11 G HA2 0.703 4.663 3.960 0.001 0.000 0.197 11 G HA3 0.703 4.663 3.960 0.001 0.000 0.197 11 G C 0.642 175.573 174.900 0.051 0.000 1.559 11 G CA -0.119 45.004 45.100 0.039 0.000 0.852 11 G HN 1.842 nan 8.290 nan 0.000 0.682 12 G N -1.661 107.162 108.800 0.039 0.000 2.619 12 G HA2 0.257 4.217 3.960 0.001 0.000 0.686 12 G HA3 0.257 4.217 3.960 0.001 0.000 0.686 12 G C 0.914 175.838 174.900 0.041 0.000 1.256 12 G CA 0.595 45.718 45.100 0.037 0.000 0.826 12 G HN 1.653 nan 8.290 nan 0.000 0.619 13 S N -0.463 115.256 115.700 0.033 0.000 2.383 13 S HA 0.294 4.764 4.470 0.001 0.000 0.227 13 S C 2.639 177.266 174.600 0.045 0.000 1.026 13 S CA 1.833 60.053 58.200 0.032 0.000 0.981 13 S CB -0.292 62.920 63.200 0.021 0.000 0.818 13 S HN 2.925 nan 8.310 nan 0.000 0.472 14 G N 0.359 109.187 108.800 0.046 0.000 2.175 14 G HA2 -0.342 3.619 3.960 0.001 0.000 0.265 14 G HA3 -0.342 3.619 3.960 0.001 0.000 0.265 14 G C 0.805 175.748 174.900 0.072 0.000 0.979 14 G CA 0.966 46.101 45.100 0.058 0.000 0.663 14 G HN 0.523 nan 8.290 nan 0.000 0.533 15 T N -0.221 114.365 114.554 0.054 0.000 2.665 15 T HA -0.166 4.185 4.350 0.001 0.000 0.268 15 T C 2.319 177.058 174.700 0.065 0.000 1.035 15 T CA 2.071 64.202 62.100 0.053 0.000 1.151 15 T CB -0.150 68.726 68.868 0.013 0.000 0.862 15 T HN 0.579 nan 8.240 nan 0.000 0.438 16 R N 0.487 121.001 120.500 0.024 0.000 2.127 16 R HA 0.025 4.365 4.340 0.001 0.000 0.238 16 R C 1.817 178.110 176.300 -0.011 0.000 1.134 16 R CA 1.265 57.362 56.100 -0.004 0.000 0.975 16 R CB -0.343 29.929 30.300 -0.047 0.000 0.865 16 R HN 0.384 nan 8.270 nan 0.000 0.447 17 L N 0.140 121.360 121.223 -0.005 0.000 2.611 17 L HA 0.129 4.469 4.340 0.001 0.000 0.229 17 L C 0.234 177.244 176.870 0.234 0.000 1.137 17 L CA -0.673 54.144 54.840 -0.037 0.000 0.901 17 L CB -0.272 41.744 42.059 -0.073 0.000 1.098 17 L HN 0.184 nan 8.230 nan 0.000 0.456 18 Y N 3.963 124.319 120.300 0.092 0.000 2.805 18 Y HA -0.021 4.529 4.550 0.001 0.000 0.337 18 Y C -1.341 174.631 175.900 0.119 0.000 1.252 18 Y CA -0.987 57.166 58.100 0.089 0.000 1.515 18 Y CB 0.631 39.120 38.460 0.050 0.000 1.305 18 Y HN -0.042 nan 8.280 nan 0.000 0.600 19 P HA 0.050 nan 4.420 nan 0.000 0.274 19 P C 0.972 178.066 177.300 -0.344 0.000 1.352 19 P CA 0.247 62.692 63.100 -1.092 0.000 0.947 19 P CB 0.340 31.120 31.700 -1.534 0.000 1.437 20 V N 1.244 121.079 119.914 -0.132 0.000 2.370 20 V HA -0.201 3.919 4.120 0.001 0.000 0.252 20 V C 1.943 178.034 176.094 -0.005 0.000 1.068 20 V CA 2.735 65.015 62.300 -0.033 0.000 1.061 20 V CB -1.774 30.107 31.823 0.095 0.000 0.656 20 V HN 0.366 nan 8.190 nan 0.000 0.455 21 T N -3.147 111.425 114.554 0.031 0.000 3.223 21 T HA 0.236 4.586 4.350 0.001 0.000 0.259 21 T C 1.111 175.848 174.700 0.063 0.000 1.015 21 T CA 0.231 62.364 62.100 0.054 0.000 0.908 21 T CB 0.253 69.168 68.868 0.080 0.000 1.054 21 T HN 0.324 nan 8.240 nan 0.000 0.567 22 M N 1.860 121.479 119.600 0.031 0.000 2.287 22 M HA 0.430 4.910 4.480 0.001 0.000 0.266 22 M C 1.757 178.083 176.300 0.042 0.000 1.079 22 M CA 1.238 56.582 55.300 0.074 0.000 1.146 22 M CB -0.086 32.548 32.600 0.056 0.000 1.374 22 M HN 0.264 nan 8.290 nan 0.000 0.435 23 A N -0.229 122.596 122.820 0.008 0.000 2.594 23 A HA 0.617 4.938 4.320 0.001 0.000 0.287 23 A C -0.593 176.984 177.584 -0.011 0.000 1.227 23 A CA -0.364 51.672 52.037 -0.001 0.000 0.952 23 A CB 0.085 19.076 19.000 -0.014 0.000 1.161 23 A HN 0.226 nan 8.150 nan 0.000 0.524 24 V N -0.499 119.414 119.914 -0.001 0.000 2.789 24 V HA 0.345 4.465 4.120 0.001 0.000 0.300 24 V C 0.145 176.252 176.094 0.021 0.000 1.184 24 V CA -0.714 61.579 62.300 -0.011 0.000 0.930 24 V CB 1.263 33.073 31.823 -0.021 0.000 1.041 24 V HN 0.295 nan 8.190 nan 0.000 0.430 25 S N 3.105 118.822 115.700 0.028 0.000 2.544 25 S HA 0.071 4.542 4.470 0.001 0.000 0.290 25 S C 1.330 175.997 174.600 0.112 0.000 1.276 25 S CA 0.355 58.617 58.200 0.105 0.000 1.075 25 S CB 0.490 63.810 63.200 0.199 0.000 0.849 25 S HN 0.914 nan 8.310 nan 0.000 0.494 26 K N 3.364 123.832 120.400 0.112 0.000 2.144 26 K HA -0.253 4.068 4.320 0.001 0.000 0.209 26 K C 1.460 178.144 176.600 0.140 0.000 1.047 26 K CA 2.161 58.508 56.287 0.099 0.000 0.927 26 K CB -0.163 32.384 32.500 0.078 0.000 0.716 26 K HN 0.700 nan 8.250 nan 0.000 0.454 27 Q N 0.076 120.020 119.800 0.239 0.000 2.482 27 Q HA 0.093 4.434 4.340 0.001 0.000 0.209 27 Q C 1.389 177.623 176.000 0.390 0.000 0.961 27 Q CA 0.442 56.447 55.803 0.335 0.000 0.945 27 Q CB 0.310 29.267 28.738 0.365 0.000 1.012 27 Q HN 0.357 nan 8.270 nan 0.000 0.515 28 L N -0.584 120.760 121.223 0.202 0.000 2.554 28 L HA 0.182 4.522 4.340 0.001 0.000 0.225 28 L C 0.153 177.032 176.870 0.016 0.000 1.104 28 L CA -0.166 54.686 54.840 0.021 0.000 0.866 28 L CB 0.183 42.140 42.059 -0.170 0.000 1.047 28 L HN 0.186 nan 8.230 nan 0.000 0.468 29 L N 1.386 122.636 121.223 0.046 0.000 2.499 29 L HA 0.052 4.393 4.340 0.001 0.000 0.281 29 L C -1.999 174.891 176.870 0.033 0.000 1.234 29 L CA -1.498 53.360 54.840 0.029 0.000 0.839 29 L CB -0.369 41.715 42.059 0.041 0.000 1.104 29 L HN -0.153 nan 8.230 nan 0.000 0.500 30 P HA 0.206 nan 4.420 nan 0.000 0.278 30 P C -0.798 176.539 177.300 0.060 0.000 1.238 30 P CA -0.142 62.973 63.100 0.025 0.000 0.794 30 P CB 0.820 32.521 31.700 0.002 0.000 0.955 31 I N 4.436 125.075 120.570 0.115 0.000 2.437 31 I HA 0.141 4.312 4.170 0.001 0.000 0.279 31 I C 0.663 176.926 176.117 0.243 0.000 1.028 31 I CA -0.359 60.996 61.300 0.092 0.000 1.142 31 I CB -0.062 37.868 38.000 -0.116 0.000 1.266 31 I HN 0.516 nan 8.210 nan 0.000 0.461 32 Y N 6.142 126.466 120.300 0.040 0.000 2.819 32 Y HA -0.447 4.103 4.550 0.001 0.000 0.471 32 Y C 1.016 176.948 175.900 0.054 0.000 1.144 32 Y CA 2.284 60.413 58.100 0.049 0.000 2.720 32 Y CB -0.875 37.625 38.460 0.068 0.000 1.169 32 Y HN 0.709 nan 8.280 nan 0.000 0.619 33 D N 2.060 122.301 120.400 -0.265 0.000 2.368 33 D HA 0.216 4.856 4.640 0.001 0.000 0.218 33 D C -0.004 176.220 176.300 -0.127 0.000 1.112 33 D CA 0.644 54.411 54.000 -0.387 0.000 0.834 33 D CB -0.136 40.325 40.800 -0.565 0.000 0.953 33 D HN 0.677 nan 8.370 nan 0.000 0.505 34 K N -1.457 118.924 120.400 -0.033 0.000 2.579 34 K HA 0.535 4.855 4.320 0.001 0.000 0.284 34 K C -3.492 173.010 176.600 -0.164 0.000 0.990 34 K CA -1.966 54.194 56.287 -0.213 0.000 0.880 34 K CB 1.124 33.486 32.500 -0.231 0.000 1.488 34 K HN -0.339 nan 8.250 nan 0.000 0.425 35 P HA -0.005 nan 4.420 nan 0.000 0.269 35 P C 0.668 178.030 177.300 0.103 0.000 1.209 35 P CA -0.349 62.657 63.100 -0.157 0.000 0.776 35 P CB 0.484 32.057 31.700 -0.212 0.000 0.876 36 M N 3.441 123.175 119.600 0.224 0.000 2.144 36 M HA -0.179 4.302 4.480 0.001 0.000 0.260 36 M C 1.575 178.140 176.300 0.442 0.000 1.067 36 M CA 1.940 57.447 55.300 0.345 0.000 1.095 36 M CB -0.447 32.268 32.600 0.191 0.000 1.365 36 M HN 0.318 nan 8.290 nan 0.000 0.406 37 I N -0.120 120.691 120.570 0.402 0.000 2.567 37 I HA -0.301 3.869 4.170 0.001 0.000 0.257 37 I C 1.481 177.873 176.117 0.458 0.000 1.184 37 I CA 0.985 62.528 61.300 0.405 0.000 1.451 37 I CB -0.208 38.056 38.000 0.440 0.000 1.089 37 I HN 0.297 nan 8.210 nan 0.000 0.441 38 Y N 0.275 120.704 120.300 0.214 0.000 2.256 38 Y HA -0.282 4.268 4.550 0.000 0.000 0.288 38 Y C 2.174 178.055 175.900 -0.031 0.000 1.155 38 Y CA 1.308 59.447 58.100 0.065 0.000 1.203 38 Y CB -1.226 37.186 38.460 -0.080 0.000 0.980 38 Y HN 0.260 nan 8.280 nan 0.000 0.530 39 Y N -0.262 120.227 120.300 0.315 0.000 2.109 39 Y HA -0.147 4.403 4.550 0.000 0.000 0.285 39 Y C -0.036 175.996 175.900 0.219 0.000 1.131 39 Y CA 1.487 59.730 58.100 0.238 0.000 1.121 39 Y CB -2.083 36.492 38.460 0.192 0.000 0.987 39 Y HN 0.072 nan 8.280 nan 0.000 0.495 40 P HA -0.172 nan 4.420 nan 0.000 0.216 40 P C 1.956 179.365 177.300 0.182 0.000 1.153 40 P CA 1.359 64.616 63.100 0.261 0.000 0.848 40 P CB -0.033 31.800 31.700 0.221 0.000 0.787 41 L N -0.186 121.141 121.223 0.172 0.000 2.021 41 L HA -0.208 4.132 4.340 0.001 0.000 0.215 41 L C 2.332 179.273 176.870 0.118 0.000 1.074 41 L CA 2.072 56.993 54.840 0.134 0.000 0.760 41 L CB -0.907 41.242 42.059 0.150 0.000 0.889 41 L HN 0.014 nan 8.230 nan 0.000 0.433 42 S N -0.978 114.787 115.700 0.109 0.000 2.383 42 S HA -0.189 4.281 4.470 0.001 0.000 0.229 42 S C 1.771 176.435 174.600 0.106 0.000 1.030 42 S CA 1.823 60.071 58.200 0.081 0.000 1.002 42 S CB -0.220 63.020 63.200 0.065 0.000 0.829 42 S HN 0.550 nan 8.310 nan 0.000 0.467 43 T N 2.741 117.377 114.554 0.137 0.000 2.708 43 T HA 0.014 4.365 4.350 0.001 0.000 0.266 43 T C 1.751 176.495 174.700 0.074 0.000 1.037 43 T CA 1.001 63.160 62.100 0.098 0.000 1.146 43 T CB -0.407 68.529 68.868 0.113 0.000 0.865 43 T HN 0.257 nan 8.240 nan 0.000 0.435 44 L N 0.279 121.553 121.223 0.085 0.000 2.017 44 L HA -0.102 4.238 4.340 0.001 0.000 0.208 44 L C 2.700 179.650 176.870 0.133 0.000 1.073 44 L CA 1.409 56.303 54.840 0.090 0.000 0.745 44 L CB -0.556 41.548 42.059 0.075 0.000 0.894 44 L HN 0.328 nan 8.230 nan 0.000 0.432 45 M N -0.697 118.993 119.600 0.150 0.000 2.159 45 M HA -0.226 4.254 4.480 0.001 0.000 0.263 45 M C 2.178 178.586 176.300 0.180 0.000 1.063 45 M CA 1.683 57.119 55.300 0.225 0.000 1.110 45 M CB -0.332 32.404 32.600 0.228 0.000 1.374 45 M HN 0.225 nan 8.290 nan 0.000 0.411 46 L N -0.409 120.877 121.223 0.105 0.000 2.291 46 L HA -0.023 4.317 4.340 0.001 0.000 0.214 46 L C 2.377 179.287 176.870 0.067 0.000 1.120 46 L CA 0.349 55.224 54.840 0.059 0.000 0.799 46 L CB -0.472 41.608 42.059 0.035 0.000 0.925 46 L HN 0.237 nan 8.230 nan 0.000 0.446 47 A N -0.284 122.597 122.820 0.102 0.000 2.259 47 A HA 0.308 4.629 4.320 0.001 0.000 0.208 47 A C 1.646 179.311 177.584 0.134 0.000 1.201 47 A CA 0.598 52.706 52.037 0.119 0.000 0.824 47 A CB -0.655 18.481 19.000 0.227 0.000 0.838 47 A HN 0.468 nan 8.150 nan 0.000 0.485 48 G N -0.690 108.211 108.800 0.168 0.000 2.176 48 G HA2 -0.225 3.735 3.960 0.001 0.000 0.252 48 G HA3 -0.225 3.735 3.960 0.001 0.000 0.252 48 G C -0.036 174.960 174.900 0.160 0.000 1.024 48 G CA 0.391 45.613 45.100 0.205 0.000 0.755 48 G HN 0.497 nan 8.290 nan 0.000 0.507 49 I N -0.625 120.041 120.570 0.160 0.000 2.354 49 I HA 0.459 4.629 4.170 0.001 0.000 0.292 49 I C 1.291 177.445 176.117 0.061 0.000 0.989 49 I CA -0.840 60.527 61.300 0.110 0.000 1.188 49 I CB 1.550 39.631 38.000 0.135 0.000 1.342 49 I HN 0.098 nan 8.210 nan 0.000 0.457 50 R N 1.992 122.479 120.500 -0.021 0.000 2.487 50 R HA 0.145 4.486 4.340 0.001 0.000 0.272 50 R C -0.498 175.790 176.300 -0.019 0.000 0.928 50 R CA -0.222 55.819 56.100 -0.100 0.000 1.077 50 R CB 0.493 30.586 30.300 -0.345 0.000 1.265 50 R HN 0.446 nan 8.270 nan 0.000 0.537 51 D N 1.047 121.480 120.400 0.055 0.000 2.441 51 D HA 0.381 5.021 4.640 0.001 0.000 0.231 51 D C -1.071 175.394 176.300 0.275 0.000 1.073 51 D CA -0.282 53.803 54.000 0.142 0.000 0.850 51 D CB 0.705 41.584 40.800 0.132 0.000 1.062 51 D HN -0.018 nan 8.370 nan 0.000 0.524 52 I N 3.476 124.110 120.570 0.105 0.000 2.571 52 I HA 0.218 4.389 4.170 0.001 0.000 0.289 52 I C -1.029 174.810 176.117 -0.463 0.000 1.115 52 I CA -1.085 60.156 61.300 -0.097 0.000 1.045 52 I CB 2.296 40.255 38.000 -0.068 0.000 1.238 52 I HN 0.225 nan 8.210 nan 0.000 0.424 53 L N 8.127 128.815 121.223 -0.890 0.000 2.265 53 L HA 0.562 4.902 4.340 0.001 0.000 0.288 53 L C -0.793 175.744 176.870 -0.554 0.000 1.058 53 L CA 0.200 54.474 54.840 -0.944 0.000 0.809 53 L CB 0.700 41.904 42.059 -1.424 0.000 1.179 53 L HN 0.391 nan 8.230 nan 0.000 0.429 54 I N 6.689 126.943 120.570 -0.526 0.000 2.312 54 I HA 0.330 4.500 4.170 0.001 0.000 0.290 54 I C -0.327 175.657 176.117 -0.222 0.000 1.008 54 I CA -0.237 60.845 61.300 -0.363 0.000 1.226 54 I CB 1.016 38.803 38.000 -0.354 0.000 1.371 54 I HN 0.526 nan 8.210 nan 0.000 0.468 55 I N 5.811 126.259 120.570 -0.204 0.000 2.359 55 I HA 0.400 4.570 4.170 0.001 0.000 0.294 55 I C 0.268 176.316 176.117 -0.115 0.000 0.987 55 I CA 0.184 61.409 61.300 -0.125 0.000 1.225 55 I CB 1.724 39.645 38.000 -0.131 0.000 1.366 55 I HN 0.585 nan 8.210 nan 0.000 0.466 56 S N 3.357 119.041 115.700 -0.027 0.000 2.843 56 S HA 0.534 5.004 4.470 0.001 0.000 0.301 56 S C -0.348 174.291 174.600 0.066 0.000 1.206 56 S CA -0.397 57.816 58.200 0.020 0.000 0.875 56 S CB 1.347 64.595 63.200 0.080 0.000 1.248 56 S HN 0.694 nan 8.310 nan 0.000 0.555 57 T N 0.555 115.169 114.554 0.101 0.000 2.788 57 T HA 0.446 4.796 4.350 0.001 0.000 0.287 57 T C -2.081 172.662 174.700 0.071 0.000 1.007 57 T CA -1.022 61.122 62.100 0.075 0.000 1.005 57 T CB 0.215 69.130 68.868 0.078 0.000 1.012 57 T HN 0.343 nan 8.240 nan 0.000 0.530 58 P HA -0.148 nan 4.420 nan 0.000 0.215 58 P C 1.796 179.117 177.300 0.035 0.000 1.157 58 P CA 1.313 64.435 63.100 0.037 0.000 0.868 58 P CB 0.005 31.721 31.700 0.026 0.000 0.788 59 Q N -0.423 119.400 119.800 0.038 0.000 2.079 59 Q HA -0.159 4.181 4.340 0.001 0.000 0.200 59 Q C 1.311 177.331 176.000 0.035 0.000 0.974 59 Q CA 1.734 57.554 55.803 0.029 0.000 0.840 59 Q CB -0.455 28.299 28.738 0.027 0.000 0.898 59 Q HN 0.147 nan 8.270 nan 0.000 0.430 60 D N -0.682 119.764 120.400 0.077 0.000 2.355 60 D HA 0.001 4.641 4.640 0.001 0.000 0.206 60 D C 1.586 178.003 176.300 0.195 0.000 1.010 60 D CA 0.884 54.947 54.000 0.105 0.000 0.875 60 D CB 0.149 41.053 40.800 0.172 0.000 0.966 60 D HN 0.256 nan 8.370 nan 0.000 0.512 61 T N 1.915 116.587 114.554 0.198 0.000 2.665 61 T HA -0.125 4.225 4.350 0.001 0.000 0.268 61 T C -0.889 173.854 174.700 0.073 0.000 1.035 61 T CA 1.230 63.460 62.100 0.217 0.000 1.151 61 T CB -1.094 67.854 68.868 0.134 0.000 0.862 61 T HN 0.177 nan 8.240 nan 0.000 0.438 62 P HA 0.005 nan 4.420 nan 0.000 0.222 62 P C 1.511 178.741 177.300 -0.116 0.000 1.147 62 P CA 0.781 63.818 63.100 -0.104 0.000 0.790 62 P CB 0.037 31.696 31.700 -0.068 0.000 0.780 63 R N -1.261 119.184 120.500 -0.092 0.000 2.073 63 R HA 0.037 4.378 4.340 0.001 0.000 0.229 63 R C 2.168 178.349 176.300 -0.198 0.000 1.120 63 R CA 1.181 57.175 56.100 -0.175 0.000 0.967 63 R CB -1.567 28.579 30.300 -0.257 0.000 0.862 63 R HN 0.304 nan 8.270 nan 0.000 0.436 64 F N 1.256 121.190 119.950 -0.027 0.000 2.186 64 F HA -0.160 4.367 4.527 0.001 0.000 0.299 64 F C 2.770 178.546 175.800 -0.040 0.000 1.090 64 F CA 1.408 59.442 58.000 0.057 0.000 1.307 64 F CB -0.261 38.854 39.000 0.193 0.000 1.019 64 F HN 0.136 nan 8.300 nan 0.000 0.489 65 Q N 0.333 119.977 119.800 -0.261 0.000 2.119 65 Q HA -0.254 4.086 4.340 0.001 0.000 0.201 65 Q C 2.266 178.124 176.000 -0.235 0.000 0.972 65 Q CA 1.494 56.911 55.803 -0.643 0.000 0.847 65 Q CB -0.215 27.914 28.738 -1.015 0.000 0.903 65 Q HN 0.483 nan 8.270 nan 0.000 0.433 66 Q N -0.191 119.510 119.800 -0.165 0.000 2.167 66 Q HA -0.172 4.168 4.340 0.001 0.000 0.202 66 Q C 2.037 177.996 176.000 -0.068 0.000 0.970 66 Q CA 1.163 56.902 55.803 -0.106 0.000 0.855 66 Q CB 0.013 28.692 28.738 -0.097 0.000 0.911 66 Q HN 0.444 nan 8.270 nan 0.000 0.438 67 L N -0.136 121.063 121.223 -0.040 0.000 2.044 67 L HA -0.063 4.277 4.340 0.001 0.000 0.205 67 L C 1.604 178.476 176.870 0.003 0.000 1.075 67 L CA 1.764 56.609 54.840 0.009 0.000 0.747 67 L CB -0.100 41.994 42.059 0.059 0.000 0.903 67 L HN 0.257 nan 8.230 nan 0.000 0.435 68 L N -1.267 119.969 121.223 0.021 0.000 2.609 68 L HA 0.449 4.789 4.340 0.001 0.000 0.230 68 L C 1.436 178.243 176.870 -0.106 0.000 1.087 68 L CA 0.177 54.962 54.840 -0.092 0.000 0.874 68 L CB -0.526 41.555 42.059 0.036 0.000 1.114 68 L HN 0.431 nan 8.230 nan 0.000 0.488 69 G N 2.162 110.955 108.800 -0.011 0.000 2.581 69 G HA2 -0.436 3.525 3.960 0.001 0.000 0.291 69 G HA3 -0.436 3.525 3.960 0.001 0.000 0.291 69 G C 0.376 175.337 174.900 0.102 0.000 1.277 69 G CA 0.605 45.707 45.100 0.003 0.000 0.959 69 G HN 0.544 nan 8.290 nan 0.000 0.554 70 D N 0.481 120.905 120.400 0.040 0.000 2.363 70 D HA 0.355 4.996 4.640 0.001 0.000 0.226 70 D C 1.918 178.212 176.300 -0.010 0.000 1.020 70 D CA 1.356 55.387 54.000 0.052 0.000 0.892 70 D CB -0.490 40.333 40.800 0.038 0.000 0.900 70 D HN 2.175 nan 8.370 nan 0.000 0.531 71 G N 0.030 108.779 108.800 -0.085 0.000 2.184 71 G HA2 -0.400 3.560 3.960 0.001 0.000 0.264 71 G HA3 -0.400 3.560 3.960 0.001 0.000 0.264 71 G C 1.335 176.209 174.900 -0.043 0.000 0.975 71 G CA 1.040 46.068 45.100 -0.119 0.000 0.642 71 G HN 0.660 nan 8.290 nan 0.000 0.536 72 S N 0.637 116.320 115.700 -0.029 0.000 2.399 72 S HA -0.182 4.288 4.470 0.001 0.000 0.231 72 S C 2.173 176.802 174.600 0.048 0.000 1.022 72 S CA 1.734 59.946 58.200 0.020 0.000 0.983 72 S CB -0.331 62.878 63.200 0.015 0.000 0.803 72 S HN 0.979 nan 8.310 nan 0.000 0.480 73 Q N 0.346 120.134 119.800 -0.020 0.000 2.297 73 Q HA -0.148 4.192 4.340 0.001 0.000 0.208 73 Q C 0.655 176.823 176.000 0.280 0.000 0.981 73 Q CA 1.220 57.049 55.803 0.042 0.000 0.876 73 Q CB -0.575 28.112 28.738 -0.085 0.000 0.921 73 Q HN 0.817 nan 8.270 nan 0.000 0.446 74 W N 0.011 121.360 121.300 0.081 0.000 2.991 74 W HA 0.526 5.186 4.660 0.000 0.000 0.391 74 W C 0.833 177.442 176.519 0.151 0.000 1.054 74 W CA -0.260 57.153 57.345 0.113 0.000 1.856 74 W CB -0.086 29.430 29.460 0.094 0.000 1.132 74 W HN 0.394 nan 8.180 nan 0.000 0.601 75 G N 1.032 109.999 108.800 0.279 0.000 2.143 75 G HA2 -0.288 3.673 3.960 0.001 0.000 0.248 75 G HA3 -0.288 3.673 3.960 0.001 0.000 0.248 75 G C -0.041 174.883 174.900 0.040 0.000 0.991 75 G CA 0.197 45.400 45.100 0.171 0.000 0.689 75 G HN 0.182 nan 8.290 nan 0.000 0.522 76 L N -0.877 120.401 121.223 0.093 0.000 2.331 76 L HA 0.645 4.985 4.340 0.001 0.000 0.268 76 L C 0.265 177.137 176.870 0.003 0.000 1.015 76 L CA -1.311 53.542 54.840 0.021 0.000 0.807 76 L CB 1.494 43.614 42.059 0.102 0.000 1.293 76 L HN 0.083 nan 8.230 nan 0.000 0.451 77 N N 1.082 119.777 118.700 -0.008 0.000 2.558 77 N HA 0.451 5.192 4.740 0.001 0.000 0.242 77 N C -1.414 174.085 175.510 -0.019 0.000 0.979 77 N CA -0.277 52.774 53.050 0.002 0.000 0.931 77 N CB 0.553 39.052 38.487 0.021 0.000 1.122 77 N HN 0.431 nan 8.380 nan 0.000 0.508 78 L N 2.984 124.172 121.223 -0.059 0.000 2.307 78 L HA 0.486 4.827 4.340 0.001 0.000 0.282 78 L C 0.362 177.076 176.870 -0.261 0.000 1.051 78 L CA -0.725 53.996 54.840 -0.198 0.000 0.804 78 L CB 1.311 43.247 42.059 -0.204 0.000 1.197 78 L HN 0.528 nan 8.230 nan 0.000 0.431 79 Q N 2.160 121.687 119.800 -0.456 0.000 2.668 79 Q HA 0.570 4.910 4.340 0.001 0.000 0.298 79 Q C -1.747 173.840 176.000 -0.689 0.000 1.071 79 Q CA -0.948 54.646 55.803 -0.348 0.000 0.789 79 Q CB 2.482 31.165 28.738 -0.092 0.000 1.497 79 Q HN 0.424 nan 8.270 nan 0.000 0.460 80 Y N -1.023 119.233 120.300 -0.073 0.000 2.534 80 Y HA 0.651 5.202 4.550 0.001 0.000 0.345 80 Y C -0.421 175.444 175.900 -0.058 0.000 1.031 80 Y CA -0.788 57.269 58.100 -0.071 0.000 1.022 80 Y CB 2.880 41.326 38.460 -0.023 0.000 1.292 80 Y HN 0.486 nan 8.280 nan 0.000 0.459 81 K N 0.844 121.296 120.400 0.087 0.000 2.568 81 K HA 0.617 4.938 4.320 0.001 0.000 0.273 81 K C -1.848 174.775 176.600 0.037 0.000 0.951 81 K CA -0.894 55.422 56.287 0.050 0.000 0.854 81 K CB 2.994 35.500 32.500 0.009 0.000 1.424 81 K HN 0.382 nan 8.250 nan 0.000 0.427 82 V N 2.398 122.333 119.914 0.035 0.000 2.509 82 V HA 0.179 4.299 4.120 0.001 0.000 0.284 82 V C -0.031 176.070 176.094 0.012 0.000 1.047 82 V CA -0.369 61.950 62.300 0.030 0.000 0.952 82 V CB 1.333 33.175 31.823 0.032 0.000 0.988 82 V HN 0.664 nan 8.190 nan 0.000 0.469 83 Q N 6.421 126.225 119.800 0.007 0.000 2.360 83 Q HA 0.290 4.630 4.340 0.001 0.000 0.254 83 Q C -1.916 174.090 176.000 0.010 0.000 0.975 83 Q CA -1.657 54.146 55.803 -0.001 0.000 0.912 83 Q CB 1.810 30.541 28.738 -0.013 0.000 1.212 83 Q HN 0.460 nan 8.270 nan 0.000 0.452 84 P HA -0.061 nan 4.420 nan 0.000 0.216 84 P C -0.633 176.674 177.300 0.012 0.000 1.150 84 P CA 0.866 63.974 63.100 0.012 0.000 0.837 84 P CB 0.446 32.152 31.700 0.010 0.000 0.786 85 S N -2.065 113.640 115.700 0.008 0.000 2.556 85 S HA 0.413 4.884 4.470 0.001 0.000 0.271 85 S C -2.872 171.731 174.600 0.006 0.000 1.135 85 S CA -1.054 57.151 58.200 0.009 0.000 0.858 85 S CB 1.803 65.007 63.200 0.007 0.000 1.114 85 S HN -0.189 nan 8.310 nan 0.000 0.468 86 P HA 0.319 nan 4.420 nan 0.000 0.244 86 P C -0.523 176.780 177.300 0.004 0.000 1.769 86 P CA -0.125 62.979 63.100 0.006 0.000 1.102 86 P CB -0.139 31.568 31.700 0.013 0.000 1.937 87 D N 1.321 121.721 120.400 0.000 0.000 2.340 87 D HA 0.219 4.859 4.640 0.001 0.000 0.220 87 D C 1.140 177.442 176.300 0.002 0.000 1.039 87 D CA 0.805 54.805 54.000 0.001 0.000 0.866 87 D CB 0.307 41.107 40.800 0.000 0.000 0.913 87 D HN 0.385 nan 8.370 nan 0.000 0.523 88 G N -0.489 108.311 108.800 -0.000 0.000 2.307 88 G HA2 -0.078 3.882 3.960 0.001 0.000 0.348 88 G HA3 -0.078 3.882 3.960 0.001 0.000 0.348 88 G C 0.400 175.292 174.900 -0.012 0.000 1.603 88 G CA -0.826 44.276 45.100 0.003 0.000 0.961 88 G HN 0.065 nan 8.290 nan 0.000 0.686 89 L N 0.869 122.089 121.223 -0.003 0.000 2.079 89 L HA -0.096 4.245 4.340 0.001 0.000 0.210 89 L C 3.182 180.005 176.870 -0.077 0.000 1.081 89 L CA 2.189 57.010 54.840 -0.033 0.000 0.752 89 L CB -0.510 41.550 42.059 0.002 0.000 0.896 89 L HN 0.837 nan 8.230 nan 0.000 0.433 90 A N -0.836 121.978 122.820 -0.011 0.000 2.121 90 A HA -0.220 4.101 4.320 0.001 0.000 0.218 90 A C 2.201 179.798 177.584 0.022 0.000 1.154 90 A CA 1.060 53.135 52.037 0.064 0.000 0.679 90 A CB -0.427 18.622 19.000 0.081 0.000 0.795 90 A HN 0.456 nan 8.150 nan 0.000 0.458 91 Q N -0.540 119.240 119.800 -0.034 0.000 2.297 91 Q HA -0.162 4.178 4.340 0.001 0.000 0.208 91 Q C 2.155 178.080 176.000 -0.125 0.000 0.981 91 Q CA 1.068 56.845 55.803 -0.044 0.000 0.876 91 Q CB -0.378 28.338 28.738 -0.036 0.000 0.921 91 Q HN 0.704 nan 8.270 nan 0.000 0.446 92 A N 0.080 122.729 122.820 -0.286 0.000 1.940 92 A HA -0.232 4.089 4.320 0.001 0.000 0.221 92 A C 1.587 178.916 177.584 -0.425 0.000 1.190 92 A CA 1.682 53.443 52.037 -0.460 0.000 0.647 92 A CB -0.940 17.580 19.000 -0.801 0.000 0.821 92 A HN 0.514 nan 8.150 nan 0.000 0.457 93 F N -0.785 119.150 119.950 -0.025 0.000 2.416 93 F HA 0.106 4.633 4.527 0.001 0.000 0.296 93 F C 2.027 177.825 175.800 -0.003 0.000 1.099 93 F CA 0.628 58.619 58.000 -0.015 0.000 1.427 93 F CB -0.200 38.760 39.000 -0.068 0.000 1.079 93 F HN 0.115 nan 8.300 nan 0.000 0.536 94 I N -0.133 120.498 120.570 0.102 0.000 2.333 94 I HA -0.225 3.945 4.170 0.001 0.000 0.246 94 I C 2.142 178.285 176.117 0.043 0.000 1.106 94 I CA 1.229 62.568 61.300 0.065 0.000 1.411 94 I CB -0.373 37.651 38.000 0.039 0.000 1.082 94 I HN 0.055 nan 8.210 nan 0.000 0.420 95 I N 0.866 121.443 120.570 0.012 0.000 2.286 95 I HA -0.185 3.986 4.170 0.001 0.000 0.248 95 I C 2.269 178.406 176.117 0.034 0.000 1.115 95 I CA 1.597 62.901 61.300 0.006 0.000 1.392 95 I CB -0.565 37.417 38.000 -0.031 0.000 1.065 95 I HN 0.236 nan 8.210 nan 0.000 0.418 96 G N -0.403 108.427 108.800 0.050 0.000 3.181 96 G HA2 -0.066 3.895 3.960 0.001 0.000 0.219 96 G HA3 -0.066 3.895 3.960 0.001 0.000 0.219 96 G C 1.247 176.274 174.900 0.212 0.000 1.182 96 G CA -0.119 45.069 45.100 0.147 0.000 0.791 96 G HN 0.376 nan 8.290 nan 0.000 0.537 97 E N 0.539 120.823 120.200 0.140 0.000 2.065 97 E HA -0.247 4.103 4.350 0.001 0.000 0.201 97 E C 2.162 178.821 176.600 0.097 0.000 1.016 97 E CA 1.420 57.887 56.400 0.112 0.000 0.818 97 E CB -0.044 29.701 29.700 0.074 0.000 0.749 97 E HN 0.417 nan 8.360 nan 0.000 0.453 98 E N -0.011 120.249 120.200 0.101 0.000 2.072 98 E HA -0.185 4.165 4.350 0.001 0.000 0.191 98 E C 1.975 178.629 176.600 0.091 0.000 0.985 98 E CA 1.012 57.461 56.400 0.081 0.000 0.801 98 E CB -0.361 29.388 29.700 0.082 0.000 0.750 98 E HN 0.358 nan 8.360 nan 0.000 0.452 99 F N 1.380 121.342 119.950 0.019 0.000 2.171 99 F HA -0.125 4.402 4.527 0.000 0.000 0.300 99 F C 2.141 177.957 175.800 0.027 0.000 1.090 99 F CA 1.276 59.284 58.000 0.014 0.000 1.293 99 F CB -0.246 38.755 39.000 0.002 0.000 1.013 99 F HN -0.039 nan 8.300 nan 0.000 0.486 100 I N 0.009 120.514 120.570 -0.109 0.000 2.353 100 I HA -0.037 4.134 4.170 0.001 0.000 0.248 100 I C 2.114 178.131 176.117 -0.167 0.000 1.119 100 I CA 0.837 62.030 61.300 -0.179 0.000 1.417 100 I CB -1.314 36.724 38.000 0.064 0.000 1.078 100 I HN 0.451 nan 8.210 nan 0.000 0.421 101 G N 1.163 109.910 108.800 -0.089 0.000 2.591 101 G HA2 -0.381 3.579 3.960 0.001 0.000 0.298 101 G HA3 -0.381 3.579 3.960 0.001 0.000 0.298 101 G C 0.599 175.472 174.900 -0.045 0.000 1.195 101 G CA 0.347 45.406 45.100 -0.068 0.000 0.989 101 G HN 0.598 nan 8.290 nan 0.000 0.551 102 A N 0.097 122.889 122.820 -0.047 0.000 2.574 102 A HA 0.537 4.858 4.320 0.001 0.000 0.283 102 A C 0.415 177.985 177.584 -0.024 0.000 1.270 102 A CA 0.823 52.844 52.037 -0.027 0.000 0.945 102 A CB 0.098 19.086 19.000 -0.019 0.000 1.127 102 A HN 0.531 nan 8.150 nan 0.000 0.522 103 D N 0.509 120.883 120.400 -0.043 0.000 2.432 103 D HA 0.206 4.847 4.640 0.001 0.000 0.258 103 D C -0.612 175.693 176.300 0.009 0.000 1.146 103 D CA -0.304 53.678 54.000 -0.029 0.000 1.015 103 D CB 0.545 41.306 40.800 -0.066 0.000 1.107 103 D HN 0.174 nan 8.370 nan 0.000 0.529 104 D N -0.235 120.185 120.400 0.034 0.000 2.362 104 D HA 0.126 4.767 4.640 0.001 0.000 0.238 104 D C -0.232 176.133 176.300 0.107 0.000 1.212 104 D CA 0.322 54.371 54.000 0.082 0.000 0.902 104 D CB 0.842 41.697 40.800 0.092 0.000 1.180 104 D HN 0.146 nan 8.370 nan 0.000 0.445 105 C N 0.621 120.025 119.300 0.175 0.000 2.880 105 C HA 0.686 5.146 4.460 0.001 0.000 0.320 105 C C -0.670 174.460 174.990 0.234 0.000 1.176 105 C CA -0.345 58.808 59.018 0.225 0.000 1.390 105 C CB 0.835 28.758 27.740 0.306 0.000 1.846 105 C HN 0.664 nan 8.230 nan 0.000 0.478 106 A N 3.404 126.305 122.820 0.135 0.000 2.294 106 A HA 0.875 5.195 4.320 0.001 0.000 0.330 106 A C -1.247 176.383 177.584 0.077 0.000 1.133 106 A CA -0.478 51.496 52.037 -0.105 0.000 0.836 106 A CB 1.173 19.791 19.000 -0.637 0.000 1.190 106 A HN 1.248 nan 8.150 nan 0.000 0.492 107 L N 1.901 123.183 121.223 0.098 0.000 2.381 107 L HA 0.730 5.071 4.340 0.001 0.000 0.274 107 L C -1.170 175.800 176.870 0.167 0.000 0.988 107 L CA -0.507 54.440 54.840 0.179 0.000 0.824 107 L CB 1.730 43.989 42.059 0.333 0.000 1.263 107 L HN 0.606 nan 8.230 nan 0.000 0.410 108 V N 6.303 126.273 119.914 0.093 0.000 2.540 108 V HA 0.514 4.635 4.120 0.001 0.000 0.302 108 V C -0.271 175.915 176.094 0.153 0.000 1.035 108 V CA -0.750 61.626 62.300 0.125 0.000 0.873 108 V CB 1.978 33.843 31.823 0.070 0.000 0.992 108 V HN 0.761 nan 8.190 nan 0.000 0.428 109 L N 5.820 127.175 121.223 0.219 0.000 2.453 109 L HA 0.250 4.591 4.340 0.001 0.000 0.272 109 L C 1.898 178.848 176.870 0.134 0.000 1.182 109 L CA 0.757 55.703 54.840 0.177 0.000 0.858 109 L CB 0.652 42.848 42.059 0.229 0.000 1.120 109 L HN 0.860 nan 8.230 nan 0.000 0.474 110 G N 1.547 110.394 108.800 0.077 0.000 2.479 110 G HA2 -0.246 3.714 3.960 0.001 0.000 0.220 110 G HA3 -0.246 3.714 3.960 0.001 0.000 0.220 110 G C 0.778 175.745 174.900 0.113 0.000 1.115 110 G CA 0.777 45.919 45.100 0.070 0.000 0.757 110 G HN 0.891 nan 8.290 nan 0.000 0.560 111 D N -0.849 119.614 120.400 0.105 0.000 2.463 111 D HA 0.039 4.679 4.640 0.001 0.000 0.224 111 D C 0.037 176.369 176.300 0.054 0.000 1.174 111 D CA -0.566 53.481 54.000 0.079 0.000 0.829 111 D CB -0.780 40.050 40.800 0.051 0.000 0.993 111 D HN 0.125 nan 8.370 nan 0.000 0.497 112 N N 0.936 119.700 118.700 0.106 0.000 2.419 112 N HA 0.280 5.020 4.740 0.001 0.000 0.264 112 N C -0.500 174.992 175.510 -0.030 0.000 1.031 112 N CA -0.399 52.681 53.050 0.051 0.000 0.951 112 N CB 1.495 40.090 38.487 0.179 0.000 1.101 112 N HN 0.111 nan 8.380 nan 0.000 0.488 113 I N 3.887 124.323 120.570 -0.223 0.000 2.390 113 I HA 0.311 4.481 4.170 0.001 0.000 0.283 113 I C -0.805 175.175 176.117 -0.228 0.000 1.016 113 I CA -0.547 60.675 61.300 -0.131 0.000 1.151 113 I CB 0.395 38.247 38.000 -0.246 0.000 1.293 113 I HN 0.235 nan 8.210 nan 0.000 0.458 114 F N 5.951 126.011 119.950 0.184 0.000 2.422 114 F HA 0.532 5.059 4.527 0.000 0.000 0.333 114 F C -0.238 175.728 175.800 0.276 0.000 1.095 114 F CA -0.631 57.461 58.000 0.153 0.000 1.038 114 F CB 1.415 40.418 39.000 0.005 0.000 1.156 114 F HN 0.343 nan 8.300 nan 0.000 0.483 115 Y N 0.978 121.477 120.300 0.331 0.000 2.513 115 Y HA 0.742 5.293 4.550 0.001 0.000 0.340 115 Y C -0.605 175.539 175.900 0.407 0.000 1.055 115 Y CA -0.949 57.351 58.100 0.334 0.000 1.020 115 Y CB 2.111 40.764 38.460 0.322 0.000 1.301 115 Y HN 0.857 nan 8.280 nan 0.000 0.453 116 G N 2.550 110.996 108.800 -0.590 0.000 2.350 116 G HA2 0.184 4.144 3.960 0.001 0.000 0.305 116 G HA3 0.184 4.144 3.960 0.001 0.000 0.305 116 G C -2.183 172.601 174.900 -0.192 0.000 1.479 116 G CA -1.054 43.709 45.100 -0.562 0.000 0.949 116 G HN 1.099 nan 8.290 nan 0.000 0.651 117 H N 0.481 119.340 119.070 -0.352 0.000 2.928 117 H HA 0.419 4.975 4.556 0.001 0.000 0.338 117 H C 0.881 176.208 175.328 -0.002 0.000 1.047 117 H CA 1.885 57.831 56.048 -0.170 0.000 1.435 117 H CB 0.711 30.362 29.762 -0.184 0.000 1.428 117 H HN 0.661 nan 8.280 nan 0.000 0.590 118 D N 2.984 123.096 120.400 -0.481 0.000 2.945 118 D HA -0.240 4.400 4.640 0.001 0.000 0.225 118 D C 1.526 177.800 176.300 -0.044 0.000 1.158 118 D CA 0.856 54.649 54.000 -0.345 0.000 0.805 118 D CB -0.870 39.637 40.800 -0.488 0.000 1.098 118 D HN 0.586 nan 8.370 nan 0.000 0.426 119 L N -0.204 121.046 121.223 0.045 0.000 1.990 119 L HA -0.152 4.188 4.340 0.001 0.000 0.213 119 L C -0.673 176.122 176.870 -0.125 0.000 1.072 119 L CA 2.491 57.292 54.840 -0.065 0.000 0.755 119 L CB -1.355 40.672 42.059 -0.055 0.000 0.889 119 L HN 0.130 nan 8.230 nan 0.000 0.432 120 P HA -0.209 nan 4.420 nan 0.000 0.216 120 P C 1.402 178.651 177.300 -0.084 0.000 1.153 120 P CA 1.576 64.632 63.100 -0.073 0.000 0.858 120 P CB 0.024 31.693 31.700 -0.051 0.000 0.789 121 K N -0.556 119.795 120.400 -0.082 0.000 2.062 121 K HA -0.086 4.234 4.320 0.001 0.000 0.205 121 K C 1.877 178.435 176.600 -0.070 0.000 1.051 121 K CA 0.774 57.018 56.287 -0.072 0.000 0.941 121 K CB -1.289 31.171 32.500 -0.067 0.000 0.719 121 K HN -0.115 nan 8.250 nan 0.000 0.440 122 L N 0.818 121.996 121.223 -0.076 0.000 2.051 122 L HA -0.152 4.188 4.340 0.001 0.000 0.214 122 L C 1.885 178.724 176.870 -0.051 0.000 1.076 122 L CA 1.970 56.764 54.840 -0.078 0.000 0.758 122 L CB -0.365 41.555 42.059 -0.231 0.000 0.890 122 L HN 0.327 nan 8.230 nan 0.000 0.433 123 M N -1.742 117.777 119.600 -0.136 0.000 2.595 123 M HA -0.057 4.424 4.480 0.001 0.000 0.248 123 M C 1.730 177.899 176.300 -0.218 0.000 1.119 123 M CA 0.301 55.512 55.300 -0.150 0.000 1.079 123 M CB -0.135 32.367 32.600 -0.163 0.000 1.472 123 M HN 0.130 nan 8.290 nan 0.000 0.501 124 E N 1.450 121.563 120.200 -0.145 0.000 2.031 124 E HA -0.110 4.241 4.350 0.001 0.000 0.193 124 E C 2.122 178.621 176.600 -0.169 0.000 0.994 124 E CA 1.803 58.118 56.400 -0.141 0.000 0.800 124 E CB -0.343 29.302 29.700 -0.090 0.000 0.752 124 E HN 0.441 nan 8.360 nan 0.000 0.447 125 A N 0.836 123.564 122.820 -0.152 0.000 1.908 125 A HA -0.174 4.146 4.320 0.001 0.000 0.218 125 A C 2.392 179.828 177.584 -0.247 0.000 1.181 125 A CA 2.402 54.340 52.037 -0.164 0.000 0.627 125 A CB -0.917 18.002 19.000 -0.135 0.000 0.818 125 A HN 0.296 nan 8.150 nan 0.000 0.445 126 A N -0.691 121.908 122.820 -0.367 0.000 1.908 126 A HA -0.049 4.271 4.320 0.001 0.000 0.218 126 A C 2.200 179.438 177.584 -0.578 0.000 1.181 126 A CA 1.899 53.600 52.037 -0.560 0.000 0.627 126 A CB -0.934 17.532 19.000 -0.890 0.000 0.818 126 A HN 0.453 nan 8.150 nan 0.000 0.445 127 V N 0.743 120.306 119.914 -0.585 0.000 2.626 127 V HA -0.158 3.963 4.120 0.001 0.000 0.252 127 V C 1.716 177.725 176.094 -0.142 0.000 1.067 127 V CA 1.868 63.982 62.300 -0.310 0.000 1.081 127 V CB -0.764 30.949 31.823 -0.183 0.000 0.686 127 V HN 0.544 nan 8.190 nan 0.000 0.468 128 N N -0.282 118.329 118.700 -0.149 0.000 2.336 128 N HA 0.040 4.780 4.740 0.001 0.000 0.189 128 N C 0.753 176.215 175.510 -0.080 0.000 1.113 128 N CA 0.194 53.190 53.050 -0.090 0.000 0.858 128 N CB 0.076 38.514 38.487 -0.081 0.000 0.970 128 N HN 0.453 nan 8.380 nan 0.000 0.471 129 K N 1.583 121.921 120.400 -0.104 0.000 2.368 129 K HA 0.025 4.346 4.320 0.001 0.000 0.282 129 K C 0.813 177.387 176.600 -0.044 0.000 1.035 129 K CA 0.111 56.349 56.287 -0.082 0.000 0.973 129 K CB 0.854 33.288 32.500 -0.110 0.000 0.957 129 K HN 0.112 nan 8.250 nan 0.000 0.474 130 E N 1.013 121.196 120.200 -0.029 0.000 2.028 130 E HA -0.119 4.231 4.350 0.001 0.000 0.191 130 E C 0.411 177.014 176.600 0.006 0.000 0.988 130 E CA 1.085 57.480 56.400 -0.010 0.000 0.799 130 E CB 0.136 29.831 29.700 -0.008 0.000 0.755 130 E HN 0.665 nan 8.360 nan 0.000 0.447 131 S N -1.279 114.426 115.700 0.010 0.000 2.627 131 S HA 0.668 5.138 4.470 0.001 0.000 0.283 131 S C 0.196 174.824 174.600 0.047 0.000 1.127 131 S CA -0.261 57.963 58.200 0.041 0.000 0.863 131 S CB 2.487 65.715 63.200 0.046 0.000 1.121 131 S HN 0.428 nan 8.310 nan 0.000 0.479 132 G N 0.603 109.476 108.800 0.122 0.000 2.482 132 G HA2 0.453 4.414 3.960 0.001 0.000 0.214 132 G HA3 0.453 4.414 3.960 0.001 0.000 0.214 132 G C -0.271 174.516 174.900 -0.188 0.000 1.271 132 G CA -0.218 44.949 45.100 0.112 0.000 0.944 132 G HN 2.232 nan 8.290 nan 0.000 0.568 133 A N -2.019 120.589 122.820 -0.354 0.000 2.606 133 A HA 0.942 5.262 4.320 0.001 0.000 0.293 133 A C -0.430 176.939 177.584 -0.358 0.000 1.082 133 A CA 0.716 52.436 52.037 -0.529 0.000 0.685 133 A CB 1.705 20.069 19.000 -1.059 0.000 1.284 133 A HN 1.766 nan 8.150 nan 0.000 0.408 134 T N 0.977 115.316 114.554 -0.359 0.000 2.881 134 T HA 0.647 4.997 4.350 0.001 0.000 0.290 134 T C -0.294 174.184 174.700 -0.370 0.000 1.000 134 T CA -0.152 61.726 62.100 -0.370 0.000 0.978 134 T CB 1.191 69.808 68.868 -0.418 0.000 0.997 134 T HN 1.749 nan 8.240 nan 0.000 0.443 135 V N 0.186 119.857 119.914 -0.405 0.000 3.126 135 V HA 0.938 5.058 4.120 0.001 0.000 0.314 135 V C -1.599 174.156 176.094 -0.566 0.000 1.138 135 V CA -1.199 60.906 62.300 -0.325 0.000 1.034 135 V CB 1.664 33.455 31.823 -0.054 0.000 1.075 135 V HN 0.681 nan 8.190 nan 0.000 0.442 136 F N 0.548 120.403 119.950 -0.158 0.000 2.532 136 F HA 0.918 5.445 4.527 0.001 0.000 0.321 136 F C 0.473 176.223 175.800 -0.083 0.000 1.089 136 F CA -0.389 57.530 58.000 -0.134 0.000 0.926 136 F CB 1.989 40.856 39.000 -0.221 0.000 1.168 136 F HN 0.902 nan 8.300 nan 0.000 0.459 137 A N 2.353 125.303 122.820 0.216 0.000 2.337 137 A HA 0.771 5.091 4.320 0.001 0.000 0.329 137 A C -2.145 175.705 177.584 0.443 0.000 1.146 137 A CA -0.671 51.540 52.037 0.289 0.000 0.800 137 A CB 1.023 20.245 19.000 0.371 0.000 1.220 137 A HN 0.786 nan 8.150 nan 0.000 0.472 138 Y N 1.783 122.261 120.300 0.297 0.000 2.479 138 Y HA 0.372 4.923 4.550 0.000 0.000 0.338 138 Y C -0.501 175.536 175.900 0.229 0.000 1.055 138 Y CA -0.628 57.650 58.100 0.298 0.000 1.023 138 Y CB 1.422 39.997 38.460 0.192 0.000 1.287 138 Y HN 0.836 nan 8.280 nan 0.000 0.447 139 H N 5.852 124.698 119.070 -0.374 0.000 2.690 139 H HA 0.565 5.121 4.556 0.001 0.000 0.314 139 H C -0.900 174.233 175.328 -0.325 0.000 1.069 139 H CA 0.500 56.212 56.048 -0.560 0.000 1.436 139 H CB 0.643 30.010 29.762 -0.658 0.000 1.462 139 H HN 0.644 nan 8.280 nan 0.000 0.511 140 V N 2.868 122.669 119.914 -0.188 0.000 3.141 140 V HA 0.305 4.425 4.120 0.001 0.000 0.312 140 V C 0.548 176.620 176.094 -0.036 0.000 1.157 140 V CA -0.812 61.503 62.300 0.025 0.000 1.041 140 V CB 1.941 33.825 31.823 0.101 0.000 1.071 140 V HN 0.805 nan 8.190 nan 0.000 0.441 141 N N 0.094 118.824 118.700 0.050 0.000 2.336 141 N HA 0.061 4.802 4.740 0.001 0.000 0.189 141 N C -0.037 175.497 175.510 0.040 0.000 1.113 141 N CA 0.632 53.705 53.050 0.039 0.000 0.858 141 N CB -0.258 38.262 38.487 0.055 0.000 0.970 141 N HN 0.915 nan 8.380 nan 0.000 0.471 142 D N -1.293 119.156 120.400 0.082 0.000 2.772 142 D HA 0.209 4.849 4.640 0.001 0.000 0.326 142 D C -2.121 174.294 176.300 0.192 0.000 1.207 142 D CA -1.584 52.477 54.000 0.102 0.000 0.777 142 D CB 1.126 41.974 40.800 0.079 0.000 1.169 142 D HN -0.025 nan 8.370 nan 0.000 0.506 143 P HA -0.209 nan 4.420 nan 0.000 0.215 143 P C 1.051 178.478 177.300 0.212 0.000 1.153 143 P CA 1.380 64.621 63.100 0.234 0.000 0.853 143 P CB 0.396 32.155 31.700 0.098 0.000 0.788 144 E N 0.059 120.319 120.200 0.099 0.000 2.271 144 E HA -0.228 4.122 4.350 0.001 0.000 0.209 144 E C 2.003 178.598 176.600 -0.008 0.000 1.046 144 E CA 1.291 57.718 56.400 0.045 0.000 0.840 144 E CB -0.933 28.774 29.700 0.011 0.000 0.738 144 E HN 0.339 nan 8.360 nan 0.000 0.470 145 R N -0.761 119.684 120.500 -0.093 0.000 2.276 145 R HA 0.047 4.387 4.340 0.001 0.000 0.203 145 R C 0.065 176.068 176.300 -0.495 0.000 1.017 145 R CA 0.568 56.428 56.100 -0.401 0.000 1.010 145 R CB 0.171 29.999 30.300 -0.787 0.000 0.900 145 R HN 0.265 nan 8.270 nan 0.000 0.469 146 Y N -1.640 118.722 120.300 0.103 0.000 2.790 146 Y HA 0.443 4.994 4.550 0.000 0.000 0.323 146 Y C 0.803 176.781 175.900 0.130 0.000 1.230 146 Y CA -1.368 56.822 58.100 0.149 0.000 1.121 146 Y CB 0.543 39.137 38.460 0.223 0.000 1.328 146 Y HN -0.169 nan 8.280 nan 0.000 0.514 147 G N 0.606 109.624 108.800 0.362 0.000 2.361 147 G HA2 0.444 4.405 3.960 0.001 0.000 0.260 147 G HA3 0.444 4.405 3.960 0.001 0.000 0.260 147 G C -1.243 173.781 174.900 0.207 0.000 1.261 147 G CA -0.208 45.034 45.100 0.236 0.000 0.897 147 G HN 0.317 nan 8.290 nan 0.000 0.499 148 V N 3.580 123.577 119.914 0.138 0.000 2.384 148 V HA 0.370 4.490 4.120 0.001 0.000 0.287 148 V C 0.257 176.360 176.094 0.015 0.000 1.020 148 V CA -0.867 61.494 62.300 0.101 0.000 0.850 148 V CB 1.427 33.307 31.823 0.094 0.000 0.987 148 V HN 0.628 nan 8.190 nan 0.000 0.436 149 V N 5.201 125.087 119.914 -0.046 0.000 2.407 149 V HA 0.563 4.683 4.120 0.001 0.000 0.278 149 V C 0.007 175.826 176.094 -0.458 0.000 1.037 149 V CA -0.209 61.931 62.300 -0.267 0.000 0.900 149 V CB 1.471 33.058 31.823 -0.393 0.000 0.983 149 V HN 1.065 nan 8.190 nan 0.000 0.459 150 E N 6.092 126.059 120.200 -0.388 0.000 2.249 150 E HA 0.453 4.803 4.350 0.001 0.000 0.280 150 E C -1.455 174.917 176.600 -0.379 0.000 1.016 150 E CA -0.567 55.668 56.400 -0.275 0.000 0.830 150 E CB 1.099 30.743 29.700 -0.093 0.000 1.081 150 E HN 0.676 nan 8.360 nan 0.000 0.395 151 F N 2.431 122.393 119.950 0.019 0.000 2.480 151 F HA 0.247 4.774 4.527 0.000 0.000 0.329 151 F C 0.747 176.547 175.800 0.000 0.000 1.091 151 F CA -1.082 56.911 58.000 -0.011 0.000 0.972 151 F CB 1.498 40.467 39.000 -0.051 0.000 1.150 151 F HN 0.495 nan 8.300 nan 0.000 0.467 152 D N 1.249 121.776 120.400 0.212 0.000 2.346 152 D HA 0.032 4.672 4.640 0.001 0.000 0.236 152 D C 0.903 177.260 176.300 0.095 0.000 1.259 152 D CA 0.329 54.398 54.000 0.115 0.000 0.898 152 D CB 0.827 41.681 40.800 0.091 0.000 1.178 152 D HN 0.466 nan 8.370 nan 0.000 0.457 153 K N 0.315 120.751 120.400 0.061 0.000 2.362 153 K HA -0.029 4.291 4.320 0.001 0.000 0.200 153 K C 0.796 177.411 176.600 0.026 0.000 1.046 153 K CA 0.496 56.810 56.287 0.044 0.000 0.952 153 K CB 0.083 32.604 32.500 0.035 0.000 0.753 153 K HN 0.314 nan 8.250 nan 0.000 0.466 154 N N -0.332 118.382 118.700 0.023 0.000 2.471 154 N HA 0.065 4.805 4.740 0.001 0.000 0.290 154 N C 0.835 176.335 175.510 -0.017 0.000 1.345 154 N CA 0.275 53.324 53.050 -0.002 0.000 0.920 154 N CB 0.058 38.544 38.487 -0.002 0.000 1.093 154 N HN 0.088 nan 8.380 nan 0.000 0.499 155 G N -0.034 108.735 108.800 -0.053 0.000 4.222 155 G HA2 0.187 4.147 3.960 0.001 0.000 0.301 155 G HA3 0.187 4.147 3.960 0.001 0.000 0.301 155 G C -0.558 174.333 174.900 -0.014 0.000 1.171 155 G CA -0.150 44.858 45.100 -0.154 0.000 0.937 155 G HN 0.221 nan 8.290 nan 0.000 0.557 156 T N 1.545 116.172 114.554 0.123 0.000 2.767 156 T HA 0.579 4.929 4.350 0.001 0.000 0.288 156 T C 0.627 175.497 174.700 0.283 0.000 0.963 156 T CA -0.164 62.039 62.100 0.172 0.000 1.019 156 T CB 1.739 70.655 68.868 0.080 0.000 0.923 156 T HN 0.405 nan 8.240 nan 0.000 0.468 157 A N 3.104 126.080 122.820 0.260 0.000 2.477 157 A HA 0.479 4.799 4.320 0.001 0.000 0.246 157 A C 1.134 178.710 177.584 -0.014 0.000 1.078 157 A CA -0.279 51.761 52.037 0.006 0.000 0.770 157 A CB -0.420 18.547 19.000 -0.055 0.000 1.011 157 A HN 1.009 nan 8.150 nan 0.000 0.494 158 I N -0.361 120.170 120.570 -0.066 0.000 4.655 158 I HA 0.305 4.475 4.170 0.001 0.000 0.333 158 I C 0.332 176.425 176.117 -0.040 0.000 1.312 158 I CA 0.413 61.697 61.300 -0.027 0.000 1.270 158 I CB 0.085 38.084 38.000 -0.002 0.000 1.318 158 I HN 0.586 nan 8.210 nan 0.000 0.456 159 S N 1.129 116.782 115.700 -0.078 0.000 2.543 159 S HA 0.726 5.196 4.470 0.001 0.000 0.274 159 S C -1.654 172.905 174.600 -0.069 0.000 1.149 159 S CA -0.654 57.514 58.200 -0.052 0.000 0.866 159 S CB 2.590 65.772 63.200 -0.030 0.000 1.111 159 S HN 0.075 nan 8.310 nan 0.000 0.457 160 L N 1.655 122.863 121.223 -0.025 0.000 2.354 160 L HA 0.717 5.057 4.340 0.001 0.000 0.269 160 L C -0.221 176.661 176.870 0.020 0.000 1.005 160 L CA -0.280 54.558 54.840 -0.004 0.000 0.819 160 L CB 1.646 43.721 42.059 0.027 0.000 1.311 160 L HN 0.981 nan 8.230 nan 0.000 0.423 161 E N 0.844 121.067 120.200 0.038 0.000 2.278 161 E HA 0.203 4.553 4.350 0.001 0.000 0.272 161 E C -1.342 175.300 176.600 0.071 0.000 0.890 161 E CA -0.725 55.704 56.400 0.047 0.000 0.770 161 E CB 2.527 32.248 29.700 0.036 0.000 1.212 161 E HN 0.442 nan 8.360 nan 0.000 0.415 162 E N 3.513 123.754 120.200 0.069 0.000 2.265 162 E HA 0.009 4.360 4.350 0.001 0.000 0.272 162 E C -0.866 175.772 176.600 0.064 0.000 1.067 162 E CA 0.257 56.706 56.400 0.081 0.000 0.900 162 E CB 0.126 29.869 29.700 0.072 0.000 1.017 162 E HN 0.381 nan 8.360 nan 0.000 0.431 163 K N 3.711 124.155 120.400 0.073 0.000 3.451 163 K HA -0.136 4.184 4.320 0.001 0.000 0.273 163 K C -2.203 174.419 176.600 0.036 0.000 0.944 163 K CA 0.548 56.862 56.287 0.044 0.000 0.734 163 K CB -1.260 31.249 32.500 0.015 0.000 1.437 163 K HN 0.556 nan 8.250 nan 0.000 0.454 164 P HA -0.065 nan 4.420 nan 0.000 0.271 164 P C 0.958 178.275 177.300 0.028 0.000 1.220 164 P CA -0.082 63.039 63.100 0.035 0.000 0.768 164 P CB 0.898 32.622 31.700 0.041 0.000 0.848 165 L N 2.638 123.874 121.223 0.021 0.000 2.042 165 L HA -0.125 4.215 4.340 0.001 0.000 0.210 165 L C 0.961 177.843 176.870 0.020 0.000 1.076 165 L CA 1.768 56.618 54.840 0.017 0.000 0.749 165 L CB 0.019 42.086 42.059 0.013 0.000 0.893 165 L HN 0.459 nan 8.230 nan 0.000 0.432 166 E N 1.489 121.703 120.200 0.022 0.000 2.731 166 E HA 0.216 4.566 4.350 0.001 0.000 0.220 166 E C -2.202 174.416 176.600 0.030 0.000 1.087 166 E CA -1.964 54.450 56.400 0.025 0.000 1.020 166 E CB 0.494 30.208 29.700 0.022 0.000 1.339 166 E HN 0.306 nan 8.360 nan 0.000 0.444 167 P HA -0.129 nan 4.420 nan 0.000 0.261 167 P C 0.057 177.383 177.300 0.043 0.000 1.165 167 P CA 0.465 63.590 63.100 0.043 0.000 0.759 167 P CB 0.836 32.564 31.700 0.046 0.000 0.772 168 K N 0.696 121.123 120.400 0.045 0.000 2.393 168 K HA 0.110 4.430 4.320 0.001 0.000 0.193 168 K C 1.054 177.701 176.600 0.078 0.000 1.026 168 K CA 0.291 56.608 56.287 0.050 0.000 1.064 168 K CB 0.239 32.759 32.500 0.034 0.000 0.833 168 K HN 0.646 nan 8.250 nan 0.000 0.521 169 S N -0.827 114.927 115.700 0.090 0.000 2.688 169 S HA 0.283 4.753 4.470 0.001 0.000 0.275 169 S C -0.470 174.172 174.600 0.071 0.000 1.175 169 S CA -0.980 57.313 58.200 0.155 0.000 0.818 169 S CB 1.118 64.492 63.200 0.290 0.000 1.157 169 S HN -0.013 nan 8.310 nan 0.000 0.482 170 N N -0.093 118.592 118.700 -0.025 0.000 2.251 170 N HA 0.190 4.930 4.740 0.001 0.000 0.217 170 N C -1.330 173.855 175.510 -0.542 0.000 1.124 170 N CA 0.214 53.049 53.050 -0.359 0.000 0.843 170 N CB 0.137 38.241 38.487 -0.638 0.000 1.024 170 N HN 0.530 nan 8.380 nan 0.000 0.501 171 Y N 1.054 121.348 120.300 -0.010 0.000 2.404 171 Y HA 0.428 4.978 4.550 0.001 0.000 0.344 171 Y C 0.529 176.483 175.900 0.090 0.000 0.970 171 Y CA -0.790 57.364 58.100 0.091 0.000 1.180 171 Y CB 0.983 39.612 38.460 0.282 0.000 1.138 171 Y HN -0.064 nan 8.280 nan 0.000 0.510 172 A N 3.088 126.019 122.820 0.185 0.000 2.304 172 A HA 0.661 4.981 4.320 0.001 0.000 0.301 172 A C -0.565 177.075 177.584 0.094 0.000 1.132 172 A CA -0.685 51.437 52.037 0.142 0.000 0.819 172 A CB 0.462 19.441 19.000 -0.035 0.000 1.094 172 A HN 0.535 nan 8.150 nan 0.000 0.492 173 V N 2.408 122.371 119.914 0.081 0.000 2.530 173 V HA 0.340 4.461 4.120 0.001 0.000 0.282 173 V C 1.136 177.109 176.094 -0.202 0.000 1.048 173 V CA 0.068 62.369 62.300 0.002 0.000 0.997 173 V CB 0.736 32.627 31.823 0.114 0.000 0.987 173 V HN 1.091 nan 8.190 nan 0.000 0.477 174 T N 1.606 115.874 114.554 -0.477 0.000 2.788 174 T HA 0.353 4.704 4.350 0.001 0.000 0.287 174 T C 1.091 175.483 174.700 -0.514 0.000 1.007 174 T CA 0.037 61.584 62.100 -0.922 0.000 1.005 174 T CB 1.210 69.490 68.868 -0.980 0.000 1.012 174 T HN 0.867 nan 8.240 nan 0.000 0.530 175 G N 0.107 108.764 108.800 -0.238 0.000 3.414 175 G HA2 0.409 4.370 3.960 0.001 0.000 0.258 175 G HA3 0.409 4.370 3.960 0.001 0.000 0.258 175 G C -0.345 174.387 174.900 -0.280 0.000 1.348 175 G CA -0.290 44.745 45.100 -0.108 0.000 1.319 175 G HN 0.641 nan 8.290 nan 0.000 0.555 176 L N 0.277 121.134 121.223 -0.610 0.000 2.381 176 L HA 0.745 5.085 4.340 0.001 0.000 0.274 176 L C -1.733 174.845 176.870 -0.486 0.000 0.988 176 L CA -1.693 52.892 54.840 -0.426 0.000 0.824 176 L CB 1.311 43.063 42.059 -0.511 0.000 1.263 176 L HN 0.142 nan 8.230 nan 0.000 0.410 177 Y N 4.451 124.666 120.300 -0.142 0.000 2.421 177 Y HA 0.626 5.177 4.550 0.000 0.000 0.339 177 Y C -1.054 174.509 175.900 -0.562 0.000 0.996 177 Y CA -0.691 57.268 58.100 -0.235 0.000 1.046 177 Y CB 1.732 40.141 38.460 -0.084 0.000 1.226 177 Y HN 0.373 nan 8.280 nan 0.000 0.445 178 F N 2.415 122.154 119.950 -0.352 0.000 2.458 178 F HA 0.618 5.145 4.527 0.000 0.000 0.336 178 F C -0.768 174.615 175.800 -0.696 0.000 1.114 178 F CA -1.280 56.509 58.000 -0.352 0.000 0.987 178 F CB 1.163 40.059 39.000 -0.173 0.000 1.130 178 F HN 0.365 nan 8.300 nan 0.000 0.458 179 Y N 0.842 121.184 120.300 0.070 0.000 2.536 179 Y HA 0.317 4.867 4.550 0.000 0.000 0.347 179 Y C 0.040 175.928 175.900 -0.021 0.000 1.000 179 Y CA -1.365 56.672 58.100 -0.105 0.000 1.051 179 Y CB 1.513 39.860 38.460 -0.188 0.000 1.259 179 Y HN 0.615 nan 8.280 nan 0.000 0.468 180 D N -0.479 120.013 120.400 0.154 0.000 2.348 180 D HA -0.069 4.572 4.640 0.001 0.000 0.272 180 D C 0.353 176.732 176.300 0.133 0.000 1.237 180 D CA -0.206 53.877 54.000 0.138 0.000 1.042 180 D CB 0.208 41.086 40.800 0.130 0.000 1.117 180 D HN 0.572 nan 8.370 nan 0.000 0.548 181 N N -0.901 117.850 118.700 0.085 0.000 2.398 181 N HA -0.067 4.673 4.740 0.001 0.000 0.188 181 N C -0.084 175.438 175.510 0.020 0.000 1.122 181 N CA -0.025 53.051 53.050 0.044 0.000 0.866 181 N CB 0.075 38.576 38.487 0.023 0.000 0.970 181 N HN 0.259 nan 8.380 nan 0.000 0.462 182 D N 0.266 120.691 120.400 0.042 0.000 2.355 182 D HA -0.068 4.573 4.640 0.001 0.000 0.218 182 D C 1.776 178.019 176.300 -0.096 0.000 1.004 182 D CA 0.156 54.139 54.000 -0.028 0.000 0.880 182 D CB 0.393 41.158 40.800 -0.058 0.000 0.911 182 D HN 0.078 nan 8.370 nan 0.000 0.528 183 V N 0.474 120.325 119.914 -0.104 0.000 2.626 183 V HA -0.192 3.928 4.120 0.001 0.000 0.252 183 V C 2.184 178.087 176.094 -0.318 0.000 1.067 183 V CA 1.144 63.236 62.300 -0.347 0.000 1.081 183 V CB -0.063 31.267 31.823 -0.822 0.000 0.686 183 V HN -0.015 nan 8.190 nan 0.000 0.468 184 V N -0.010 119.808 119.914 -0.160 0.000 2.307 184 V HA -0.255 3.865 4.120 0.001 0.000 0.245 184 V C 2.487 178.556 176.094 -0.042 0.000 1.045 184 V CA 2.348 64.624 62.300 -0.040 0.000 1.024 184 V CB -0.739 31.096 31.823 0.019 0.000 0.651 184 V HN 0.622 nan 8.190 nan 0.000 0.449 185 Q N -0.034 119.728 119.800 -0.063 0.000 2.084 185 Q HA -0.187 4.154 4.340 0.001 0.000 0.202 185 Q C 2.078 178.029 176.000 -0.082 0.000 0.978 185 Q CA 2.123 57.889 55.803 -0.061 0.000 0.844 185 Q CB -0.426 28.274 28.738 -0.064 0.000 0.898 185 Q HN 0.637 nan 8.270 nan 0.000 0.426 186 M N -0.744 118.778 119.600 -0.131 0.000 2.086 186 M HA -0.147 4.333 4.480 0.001 0.000 0.261 186 M C 2.197 178.439 176.300 -0.096 0.000 1.067 186 M CA 1.601 56.816 55.300 -0.141 0.000 1.116 186 M CB -0.528 31.942 32.600 -0.216 0.000 1.348 186 M HN 0.292 nan 8.290 nan 0.000 0.407 187 A N 0.898 123.664 122.820 -0.090 0.000 1.883 187 A HA -0.198 4.122 4.320 0.001 0.000 0.217 187 A C 2.124 179.707 177.584 -0.001 0.000 1.186 187 A CA 1.970 53.999 52.037 -0.013 0.000 0.624 187 A CB -0.653 18.397 19.000 0.084 0.000 0.822 187 A HN 0.439 nan 8.150 nan 0.000 0.444 188 K N -0.322 120.075 120.400 -0.004 0.000 2.211 188 K HA -0.133 4.187 4.320 0.001 0.000 0.204 188 K C 1.293 177.886 176.600 -0.013 0.000 1.047 188 K CA 1.411 57.697 56.287 -0.002 0.000 0.935 188 K CB -0.154 32.344 32.500 -0.003 0.000 0.728 188 K HN 0.397 nan 8.250 nan 0.000 0.452 189 N N 0.365 119.049 118.700 -0.027 0.000 2.424 189 N HA 0.032 4.772 4.740 0.001 0.000 0.178 189 N C 0.229 175.725 175.510 -0.023 0.000 1.060 189 N CA 0.310 53.343 53.050 -0.028 0.000 0.901 189 N CB 0.077 38.539 38.487 -0.041 0.000 0.979 189 N HN 0.092 nan 8.380 nan 0.000 0.451 190 L N 1.241 122.452 121.223 -0.020 0.000 2.506 190 L HA 0.005 4.345 4.340 0.001 0.000 0.281 190 L C 0.653 177.519 176.870 -0.006 0.000 1.228 190 L CA 0.406 55.238 54.840 -0.013 0.000 0.850 190 L CB 0.314 42.370 42.059 -0.005 0.000 1.110 190 L HN -0.151 nan 8.230 nan 0.000 0.496 191 K N 2.295 122.692 120.400 -0.005 0.000 2.203 191 K HA 0.514 4.834 4.320 0.001 0.000 0.251 191 K C -2.240 174.361 176.600 0.002 0.000 0.944 191 K CA -2.079 54.207 56.287 -0.002 0.000 0.829 191 K CB 1.324 33.822 32.500 -0.003 0.000 1.125 191 K HN 0.197 nan 8.250 nan 0.000 0.430 192 P HA -0.004 nan 4.420 nan 0.000 0.270 192 P C -0.032 177.272 177.300 0.006 0.000 1.227 192 P CA -0.020 63.083 63.100 0.006 0.000 0.788 192 P CB 0.468 32.171 31.700 0.005 0.000 0.926 193 S N -0.081 115.625 115.700 0.009 0.000 2.719 193 S HA 0.527 4.998 4.470 0.001 0.000 0.285 193 S C 1.281 175.886 174.600 0.008 0.000 1.137 193 S CA -0.047 58.159 58.200 0.010 0.000 1.012 193 S CB 0.399 63.609 63.200 0.016 0.000 1.134 193 S HN 0.411 nan 8.310 nan 0.000 0.544 194 A N -0.003 122.822 122.820 0.009 0.000 2.178 194 A HA 0.050 4.371 4.320 0.001 0.000 0.218 194 A C 2.067 179.654 177.584 0.006 0.000 1.157 194 A CA 0.842 52.884 52.037 0.007 0.000 0.689 194 A CB -0.667 18.337 19.000 0.007 0.000 0.787 194 A HN 0.791 nan 8.150 nan 0.000 0.465 195 R N -1.449 119.056 120.500 0.009 0.000 2.317 195 R HA 0.244 4.584 4.340 0.001 0.000 0.208 195 R C 1.108 177.412 176.300 0.006 0.000 0.914 195 R CA 0.524 56.628 56.100 0.007 0.000 1.060 195 R CB 0.077 30.383 30.300 0.010 0.000 1.015 195 R HN 0.590 nan 8.270 nan 0.000 0.498 196 G N 1.492 110.295 108.800 0.006 0.000 2.198 196 G HA2 -0.292 3.668 3.960 0.001 0.000 0.257 196 G HA3 -0.292 3.668 3.960 0.001 0.000 0.257 196 G C -0.382 174.522 174.900 0.007 0.000 1.042 196 G CA 0.154 45.257 45.100 0.005 0.000 0.791 196 G HN 0.383 nan 8.290 nan 0.000 0.502 197 E N -1.042 119.165 120.200 0.010 0.000 2.288 197 E HA 0.562 4.913 4.350 0.001 0.000 0.268 197 E C 0.177 176.785 176.600 0.014 0.000 0.885 197 E CA -1.094 55.314 56.400 0.012 0.000 0.767 197 E CB 1.545 31.255 29.700 0.017 0.000 1.220 197 E HN 0.195 nan 8.360 nan 0.000 0.427 198 L N 2.957 124.187 121.223 0.012 0.000 2.325 198 L HA 0.166 4.506 4.340 0.001 0.000 0.284 198 L C 0.063 176.946 176.870 0.021 0.000 1.089 198 L CA -0.122 54.726 54.840 0.014 0.000 0.836 198 L CB 0.038 42.104 42.059 0.012 0.000 1.184 198 L HN 0.277 nan 8.230 nan 0.000 0.444 199 E N 3.841 124.056 120.200 0.025 0.000 2.115 199 E HA 0.119 4.469 4.350 0.001 0.000 0.282 199 E C 0.951 177.575 176.600 0.039 0.000 0.987 199 E CA -0.240 56.182 56.400 0.037 0.000 0.797 199 E CB 2.480 32.204 29.700 0.041 0.000 1.086 199 E HN 0.610 nan 8.360 nan 0.000 0.397 200 I N 2.378 122.971 120.570 0.038 0.000 2.454 200 I HA -0.275 3.895 4.170 0.001 0.000 0.254 200 I C 1.334 177.493 176.117 0.070 0.000 1.156 200 I CA 1.119 62.431 61.300 0.019 0.000 1.433 200 I CB 0.251 38.186 38.000 -0.108 0.000 1.082 200 I HN 0.391 nan 8.210 nan 0.000 0.432 201 T N 0.528 115.140 114.554 0.097 0.000 2.803 201 T HA -0.189 4.161 4.350 0.001 0.000 0.269 201 T C 1.390 176.141 174.700 0.086 0.000 1.052 201 T CA 1.574 63.743 62.100 0.115 0.000 1.136 201 T CB -0.284 68.649 68.868 0.108 0.000 0.864 201 T HN 0.402 nan 8.240 nan 0.000 0.467 202 D N 0.814 121.249 120.400 0.057 0.000 2.117 202 D HA 0.039 4.679 4.640 0.001 0.000 0.198 202 D C 2.075 178.393 176.300 0.030 0.000 0.982 202 D CA 0.639 54.660 54.000 0.034 0.000 0.828 202 D CB -0.309 40.500 40.800 0.016 0.000 0.967 202 D HN 0.359 nan 8.370 nan 0.000 0.464 203 I N 1.263 121.849 120.570 0.026 0.000 2.226 203 I HA -0.258 3.913 4.170 0.001 0.000 0.245 203 I C 1.910 178.132 176.117 0.176 0.000 1.100 203 I CA 0.818 62.130 61.300 0.020 0.000 1.374 203 I CB -0.173 37.779 38.000 -0.079 0.000 1.057 203 I HN -0.051 nan 8.210 nan 0.000 0.413 204 N N 0.609 119.436 118.700 0.210 0.000 2.223 204 N HA -0.180 4.560 4.740 0.001 0.000 0.185 204 N C 1.911 177.538 175.510 0.196 0.000 1.016 204 N CA 1.097 54.310 53.050 0.272 0.000 0.863 204 N CB -0.363 38.266 38.487 0.236 0.000 0.983 204 N HN 0.334 nan 8.380 nan 0.000 0.429 205 R N 0.549 121.121 120.500 0.119 0.000 2.115 205 R HA 0.150 4.491 4.340 0.001 0.000 0.226 205 R C 2.181 178.515 176.300 0.057 0.000 1.100 205 R CA 0.453 56.597 56.100 0.073 0.000 0.980 205 R CB -0.053 30.274 30.300 0.044 0.000 0.875 205 R HN 0.147 nan 8.270 nan 0.000 0.445 206 I N -0.388 120.202 120.570 0.033 0.000 2.127 206 I HA -0.337 3.833 4.170 0.001 0.000 0.241 206 I C 1.651 177.749 176.117 -0.032 0.000 1.075 206 I CA 1.557 62.831 61.300 -0.043 0.000 1.334 206 I CB -0.402 37.519 38.000 -0.132 0.000 1.040 206 I HN 0.221 nan 8.210 nan 0.000 0.405 207 Y N 0.058 120.366 120.300 0.013 0.000 2.256 207 Y HA -0.287 4.264 4.550 0.001 0.000 0.288 207 Y C 2.347 178.255 175.900 0.014 0.000 1.155 207 Y CA 1.223 59.337 58.100 0.023 0.000 1.203 207 Y CB -0.297 38.200 38.460 0.062 0.000 0.980 207 Y HN 0.162 nan 8.280 nan 0.000 0.530 208 L N 0.386 121.707 121.223 0.163 0.000 2.027 208 L HA -0.179 4.161 4.340 0.001 0.000 0.206 208 L C 2.028 178.929 176.870 0.052 0.000 1.074 208 L CA 1.857 56.750 54.840 0.088 0.000 0.745 208 L CB -0.636 41.458 42.059 0.057 0.000 0.898 208 L HN 0.130 nan 8.230 nan 0.000 0.433 209 E N -0.877 119.344 120.200 0.034 0.000 2.209 209 E HA -0.255 4.095 4.350 0.001 0.000 0.196 209 E C 1.982 178.586 176.600 0.008 0.000 0.993 209 E CA 1.232 57.640 56.400 0.013 0.000 0.819 209 E CB -0.042 29.657 29.700 -0.001 0.000 0.745 209 E HN 0.649 nan 8.360 nan 0.000 0.477 210 Q N -0.885 118.921 119.800 0.010 0.000 2.482 210 Q HA 0.059 4.399 4.340 0.001 0.000 0.209 210 Q C 0.902 176.917 176.000 0.026 0.000 0.961 210 Q CA 0.422 56.228 55.803 0.005 0.000 0.945 210 Q CB 0.623 29.351 28.738 -0.017 0.000 1.012 210 Q HN 0.346 nan 8.270 nan 0.000 0.515 211 G N 1.823 110.645 108.800 0.037 0.000 2.221 211 G HA2 -0.317 3.643 3.960 0.001 0.000 0.265 211 G HA3 -0.317 3.643 3.960 0.001 0.000 0.265 211 G C 0.400 175.329 174.900 0.048 0.000 1.041 211 G CA 0.265 45.386 45.100 0.035 0.000 0.807 211 G HN 0.364 nan 8.290 nan 0.000 0.502 212 R N -1.355 119.199 120.500 0.090 0.000 2.596 212 R HA 0.313 4.653 4.340 0.001 0.000 0.369 212 R C 0.133 176.492 176.300 0.098 0.000 1.042 212 R CA -0.521 55.648 56.100 0.115 0.000 1.120 212 R CB 0.701 31.120 30.300 0.200 0.000 1.353 212 R HN 0.298 nan 8.270 nan 0.000 0.564 213 L N 1.397 122.661 121.223 0.068 0.000 2.265 213 L HA 0.331 4.671 4.340 0.001 0.000 0.289 213 L C -0.450 176.390 176.870 -0.049 0.000 1.033 213 L CA -0.119 54.723 54.840 0.003 0.000 0.814 213 L CB 1.755 43.844 42.059 0.050 0.000 1.203 213 L HN -0.117 nan 8.230 nan 0.000 0.423 214 S N 4.165 119.795 115.700 -0.115 0.000 2.465 214 S HA 0.406 4.876 4.470 0.001 0.000 0.279 214 S C -0.360 174.128 174.600 -0.187 0.000 1.201 214 S CA -0.463 57.650 58.200 -0.145 0.000 1.053 214 S CB 0.923 64.007 63.200 -0.195 0.000 0.953 214 S HN 0.598 nan 8.310 nan 0.000 0.488 215 V N 3.187 123.031 119.914 -0.116 0.000 2.294 215 V HA 0.810 4.930 4.120 0.001 0.000 0.272 215 V C 0.089 176.112 176.094 -0.119 0.000 1.027 215 V CA -0.855 61.375 62.300 -0.116 0.000 0.823 215 V CB 0.311 32.136 31.823 0.003 0.000 1.030 215 V HN 0.853 nan 8.190 nan 0.000 0.457 216 A N 7.494 130.145 122.820 -0.282 0.000 2.328 216 A HA 0.686 5.006 4.320 0.001 0.000 0.284 216 A C -0.146 177.450 177.584 0.019 0.000 1.160 216 A CA -0.657 51.277 52.037 -0.171 0.000 0.818 216 A CB 0.579 19.416 19.000 -0.270 0.000 1.087 216 A HN 0.864 nan 8.150 nan 0.000 0.504 217 L N 2.903 124.151 121.223 0.042 0.000 2.331 217 L HA 0.253 4.594 4.340 0.001 0.000 0.278 217 L C 0.278 177.261 176.870 0.188 0.000 1.106 217 L CA 0.365 55.264 54.840 0.098 0.000 0.824 217 L CB 0.975 43.017 42.059 -0.029 0.000 1.142 217 L HN 0.893 nan 8.230 nan 0.000 0.443 218 M N 3.702 123.467 119.600 0.274 0.000 2.152 218 M HA 0.346 4.826 4.480 0.001 0.000 0.354 218 M C 0.605 177.190 176.300 0.475 0.000 1.173 218 M CA -0.453 55.021 55.300 0.290 0.000 1.110 218 M CB 0.720 33.460 32.600 0.234 0.000 1.366 218 M HN 0.666 nan 8.290 nan 0.000 0.415 219 G N 3.114 112.187 108.800 0.455 0.000 2.750 219 G HA2 0.056 4.016 3.960 0.001 0.000 0.250 219 G HA3 0.056 4.016 3.960 0.001 0.000 0.250 219 G C 0.423 175.499 174.900 0.294 0.000 1.230 219 G CA -0.599 44.689 45.100 0.313 0.000 0.883 219 G HN 0.929 nan 8.290 nan 0.000 0.573 220 R N -0.075 120.489 120.500 0.107 0.000 2.241 220 R HA 0.008 4.349 4.340 0.001 0.000 0.224 220 R C 2.396 178.775 176.300 0.130 0.000 1.101 220 R CA 0.913 57.038 56.100 0.042 0.000 0.995 220 R CB -0.287 29.985 30.300 -0.047 0.000 0.870 220 R HN 0.477 nan 8.270 nan 0.000 0.463 221 G N 0.138 108.989 108.800 0.085 0.000 2.559 221 G HA2 -0.177 3.784 3.960 0.001 0.000 0.216 221 G HA3 -0.177 3.784 3.960 0.001 0.000 0.216 221 G C -0.125 174.755 174.900 -0.034 0.000 1.126 221 G CA 0.223 45.313 45.100 -0.017 0.000 0.778 221 G HN 0.222 nan 8.290 nan 0.000 0.543 222 Y N 0.035 120.491 120.300 0.259 0.000 2.352 222 Y HA 0.553 5.103 4.550 0.001 0.000 0.326 222 Y C 0.541 176.648 175.900 0.345 0.000 1.166 222 Y CA -0.830 57.425 58.100 0.257 0.000 1.182 222 Y CB 1.639 40.249 38.460 0.250 0.000 1.216 222 Y HN 0.097 nan 8.280 nan 0.000 0.474 223 A N 2.667 125.749 122.820 0.437 0.000 2.301 223 A HA 0.428 4.748 4.320 0.001 0.000 0.312 223 A C -1.738 175.912 177.584 0.110 0.000 1.182 223 A CA -0.411 51.767 52.037 0.236 0.000 0.826 223 A CB 0.128 19.174 19.000 0.078 0.000 1.134 223 A HN 0.797 nan 8.150 nan 0.000 0.501 224 W N 5.201 126.261 121.300 -0.400 0.000 2.516 224 W HA 0.531 5.191 4.660 0.001 0.000 0.293 224 W C -1.668 174.542 176.519 -0.515 0.000 1.006 224 W CA -1.251 55.692 57.345 -0.670 0.000 1.483 224 W CB 0.224 29.022 29.460 -1.103 0.000 1.316 224 W HN 0.551 nan 8.180 nan 0.000 0.411 225 L N 5.036 125.915 121.223 -0.572 0.000 2.426 225 L HA 0.119 4.459 4.340 0.001 0.000 0.271 225 L C 0.902 177.378 176.870 -0.657 0.000 1.169 225 L CA 0.049 54.545 54.840 -0.572 0.000 0.836 225 L CB 0.361 42.146 42.059 -0.457 0.000 1.112 225 L HN 0.262 nan 8.230 nan 0.000 0.465 226 D N 1.109 121.204 120.400 -0.508 0.000 2.302 226 D HA 0.104 4.744 4.640 0.001 0.000 0.248 226 D C 0.219 176.344 176.300 -0.292 0.000 1.094 226 D CA 0.171 53.918 54.000 -0.422 0.000 0.897 226 D CB 1.607 42.237 40.800 -0.283 0.000 1.200 226 D HN 0.477 nan 8.370 nan 0.000 0.429 227 T N 1.629 116.040 114.554 -0.238 0.000 3.262 227 T HA 0.274 4.624 4.350 0.001 0.000 0.300 227 T C 1.277 175.903 174.700 -0.123 0.000 0.959 227 T CA 0.320 62.322 62.100 -0.164 0.000 0.936 227 T CB 0.154 68.927 68.868 -0.158 0.000 1.169 227 T HN 0.467 nan 8.240 nan 0.000 0.532 228 G N 1.640 110.363 108.800 -0.128 0.000 2.403 228 G HA2 0.050 4.010 3.960 0.001 0.000 0.216 228 G HA3 0.050 4.010 3.960 0.001 0.000 0.216 228 G C 0.900 175.716 174.900 -0.140 0.000 1.154 228 G CA 1.260 46.291 45.100 -0.115 0.000 0.784 228 G HN 0.595 nan 8.290 nan 0.000 0.538 229 T N -4.137 110.334 114.554 -0.138 0.000 2.949 229 T HA 0.427 4.777 4.350 0.001 0.000 0.287 229 T C 0.858 175.463 174.700 -0.158 0.000 1.034 229 T CA -0.455 61.543 62.100 -0.169 0.000 1.018 229 T CB 1.666 70.479 68.868 -0.093 0.000 1.135 229 T HN 0.231 nan 8.240 nan 0.000 0.532 230 H N -0.390 118.667 119.070 -0.022 0.000 2.387 230 H HA -0.079 4.478 4.556 0.001 0.000 0.299 230 H C 2.310 177.623 175.328 -0.026 0.000 1.099 230 H CA 1.959 57.994 56.048 -0.021 0.000 1.315 230 H CB 0.152 29.904 29.762 -0.016 0.000 1.380 230 H HN 0.633 nan 8.280 nan 0.000 0.513 231 Q N 0.743 120.590 119.800 0.078 0.000 2.187 231 Q HA -0.100 4.241 4.340 0.001 0.000 0.199 231 Q C 2.309 178.308 176.000 -0.002 0.000 0.957 231 Q CA 1.443 57.268 55.803 0.037 0.000 0.857 231 Q CB -0.017 28.735 28.738 0.023 0.000 0.929 231 Q HN 0.416 nan 8.270 nan 0.000 0.453 232 S N -0.802 114.879 115.700 -0.031 0.000 2.436 232 S HA -0.036 4.435 4.470 0.001 0.000 0.228 232 S C 1.851 176.408 174.600 -0.071 0.000 1.014 232 S CA 0.613 58.773 58.200 -0.067 0.000 0.950 232 S CB -0.368 62.771 63.200 -0.101 0.000 0.784 232 S HN 0.448 nan 8.310 nan 0.000 0.504 233 L N 0.751 121.947 121.223 -0.046 0.000 2.056 233 L HA 0.020 4.361 4.340 0.001 0.000 0.207 233 L C 2.561 179.420 176.870 -0.018 0.000 1.078 233 L CA 1.239 56.057 54.840 -0.037 0.000 0.749 233 L CB -0.561 41.496 42.059 -0.003 0.000 0.901 233 L HN 0.310 nan 8.230 nan 0.000 0.433 234 I N -0.520 120.051 120.570 0.002 0.000 2.163 234 I HA -0.272 3.898 4.170 0.001 0.000 0.243 234 I C 2.570 178.685 176.117 -0.002 0.000 1.085 234 I CA 1.198 62.503 61.300 0.008 0.000 1.347 234 I CB -0.346 37.662 38.000 0.014 0.000 1.044 234 I HN 0.285 nan 8.210 nan 0.000 0.408 235 E N 0.908 121.101 120.200 -0.013 0.000 2.106 235 E HA -0.179 4.172 4.350 0.001 0.000 0.192 235 E C 2.332 178.924 176.600 -0.013 0.000 0.984 235 E CA 1.381 57.776 56.400 -0.008 0.000 0.806 235 E CB -0.262 29.426 29.700 -0.020 0.000 0.750 235 E HN 0.521 nan 8.360 nan 0.000 0.458 236 A N 1.258 124.037 122.820 -0.069 0.000 1.902 236 A HA -0.147 4.173 4.320 0.001 0.000 0.217 236 A C 2.507 180.063 177.584 -0.046 0.000 1.181 236 A CA 1.790 53.761 52.037 -0.111 0.000 0.623 236 A CB -0.458 18.432 19.000 -0.184 0.000 0.818 236 A HN 0.189 nan 8.150 nan 0.000 0.443 237 S N 0.315 116.001 115.700 -0.024 0.000 2.356 237 S HA -0.200 4.271 4.470 0.001 0.000 0.223 237 S C 1.927 176.503 174.600 -0.041 0.000 1.032 237 S CA 1.483 59.693 58.200 0.018 0.000 1.005 237 S CB -0.588 62.657 63.200 0.076 0.000 0.867 237 S HN 0.801 nan 8.310 nan 0.000 0.449 238 N N 1.035 119.717 118.700 -0.030 0.000 2.137 238 N HA -0.154 4.586 4.740 0.001 0.000 0.190 238 N C 1.431 176.889 175.510 -0.086 0.000 1.017 238 N CA 1.393 54.398 53.050 -0.075 0.000 0.859 238 N CB -0.441 38.030 38.487 -0.026 0.000 1.002 238 N HN 0.395 nan 8.380 nan 0.000 0.428 239 F N 0.527 120.381 119.950 -0.160 0.000 2.113 239 F HA -0.050 4.477 4.527 0.001 0.000 0.297 239 F C 1.983 177.654 175.800 -0.214 0.000 1.103 239 F CA 1.076 58.982 58.000 -0.157 0.000 1.248 239 F CB -0.095 38.831 39.000 -0.123 0.000 0.999 239 F HN 0.038 nan 8.300 nan 0.000 0.475 240 I N 0.730 121.333 120.570 0.055 0.000 2.179 240 I HA -0.280 3.890 4.170 0.001 0.000 0.242 240 I C 2.768 178.707 176.117 -0.297 0.000 1.088 240 I CA 1.516 62.781 61.300 -0.058 0.000 1.357 240 I CB -2.147 35.904 38.000 0.085 0.000 1.051 240 I HN 0.230 nan 8.210 nan 0.000 0.409 241 A N 0.370 122.835 122.820 -0.590 0.000 1.908 241 A HA -0.209 4.111 4.320 0.001 0.000 0.218 241 A C 2.444 179.731 177.584 -0.494 0.000 1.181 241 A CA 2.492 53.906 52.037 -1.039 0.000 0.627 241 A CB -1.077 17.188 19.000 -1.225 0.000 0.818 241 A HN 0.422 nan 8.150 nan 0.000 0.445 242 T N 0.203 114.531 114.554 -0.376 0.000 2.821 242 T HA -0.069 4.281 4.350 0.001 0.000 0.267 242 T C 1.767 176.295 174.700 -0.286 0.000 1.046 242 T CA 1.295 63.217 62.100 -0.297 0.000 1.139 242 T CB -0.274 68.413 68.868 -0.302 0.000 0.871 242 T HN 0.281 nan 8.240 nan 0.000 0.454 243 I N 1.849 122.209 120.570 -0.349 0.000 2.127 243 I HA -0.105 4.066 4.170 0.001 0.000 0.241 243 I C 2.382 178.399 176.117 -0.166 0.000 1.075 243 I CA 1.276 62.404 61.300 -0.286 0.000 1.334 243 I CB -1.223 36.544 38.000 -0.389 0.000 1.040 243 I HN 0.379 nan 8.210 nan 0.000 0.405 244 E N 0.110 120.219 120.200 -0.152 0.000 2.072 244 E HA -0.184 4.166 4.350 0.001 0.000 0.191 244 E C 1.973 178.539 176.600 -0.058 0.000 0.985 244 E CA 0.798 57.153 56.400 -0.075 0.000 0.801 244 E CB -0.015 29.694 29.700 0.016 0.000 0.750 244 E HN 0.428 nan 8.360 nan 0.000 0.452 245 E N 0.659 120.813 120.200 -0.077 0.000 2.158 245 E HA -0.129 4.221 4.350 0.001 0.000 0.191 245 E C 1.974 178.548 176.600 -0.044 0.000 0.982 245 E CA 0.634 57.010 56.400 -0.040 0.000 0.823 245 E CB -0.081 29.594 29.700 -0.043 0.000 0.766 245 E HN 0.040 nan 8.360 nan 0.000 0.468 246 R N 1.453 121.912 120.500 -0.069 0.000 2.066 246 R HA -0.063 4.277 4.340 0.001 0.000 0.232 246 R C 1.969 178.253 176.300 -0.027 0.000 1.131 246 R CA 1.646 57.714 56.100 -0.053 0.000 0.955 246 R CB -0.263 29.992 30.300 -0.075 0.000 0.851 246 R HN 0.119 nan 8.270 nan 0.000 0.432 247 Q N -0.920 118.866 119.800 -0.023 0.000 2.331 247 Q HA 0.172 4.513 4.340 0.001 0.000 0.203 247 Q C 0.728 176.745 176.000 0.029 0.000 0.944 247 Q CA 0.642 56.449 55.803 0.008 0.000 0.892 247 Q CB 0.407 29.158 28.738 0.022 0.000 0.983 247 Q HN 0.624 nan 8.270 nan 0.000 0.482 248 G N 1.278 110.087 108.800 0.016 0.000 2.198 248 G HA2 -0.270 3.690 3.960 0.001 0.000 0.260 248 G HA3 -0.270 3.690 3.960 0.001 0.000 0.260 248 G C -0.194 174.747 174.900 0.068 0.000 1.025 248 G CA 0.285 45.409 45.100 0.040 0.000 0.769 248 G HN 0.205 nan 8.290 nan 0.000 0.507 249 L N -1.193 120.029 121.223 -0.001 0.000 2.309 249 L HA 0.639 4.979 4.340 0.001 0.000 0.261 249 L C 0.177 176.916 176.870 -0.218 0.000 1.021 249 L CA -1.268 53.578 54.840 0.009 0.000 0.823 249 L CB 1.800 43.931 42.059 0.119 0.000 1.366 249 L HN -0.115 nan 8.230 nan 0.000 0.423 250 K N 1.050 121.253 120.400 -0.329 0.000 2.138 250 K HA 0.502 4.822 4.320 0.001 0.000 0.263 250 K C -1.047 175.542 176.600 -0.018 0.000 0.965 250 K CA -0.713 55.411 56.287 -0.272 0.000 0.868 250 K CB 2.658 34.854 32.500 -0.505 0.000 1.083 250 K HN 0.196 nan 8.250 nan 0.000 0.443 251 V N 2.021 121.964 119.914 0.048 0.000 2.432 251 V HA 0.010 4.130 4.120 0.001 0.000 0.275 251 V C 0.320 176.473 176.094 0.099 0.000 1.043 251 V CA -0.028 62.355 62.300 0.138 0.000 0.925 251 V CB 1.012 32.953 31.823 0.196 0.000 0.985 251 V HN 0.964 nan 8.190 nan 0.000 0.466 252 S N 2.335 118.091 115.700 0.093 0.000 3.706 252 S HA -0.188 4.283 4.470 0.001 0.000 0.363 252 S C 0.156 174.701 174.600 -0.091 0.000 0.999 252 S CA 0.663 58.855 58.200 -0.013 0.000 1.143 252 S CB -1.049 62.100 63.200 -0.084 0.000 0.902 252 S HN 1.036 nan 8.310 nan 0.000 0.476 253 C N 1.968 121.243 119.300 -0.042 0.000 2.225 253 C HA 0.495 4.956 4.460 0.001 0.000 0.328 253 C C -0.513 174.367 174.990 -0.185 0.000 1.187 253 C CA -2.058 56.929 59.018 -0.050 0.000 1.665 253 C CB 0.027 27.726 27.740 -0.068 0.000 2.253 253 C HN 0.376 nan 8.230 nan 0.000 0.497 254 P HA -0.113 nan 4.420 nan 0.000 0.215 254 P C 1.194 178.096 177.300 -0.663 0.000 1.153 254 P CA 1.594 64.326 63.100 -0.613 0.000 0.853 254 P CB 0.231 31.225 31.700 -1.177 0.000 0.788 255 E N -0.336 119.422 120.200 -0.738 0.000 2.085 255 E HA -0.224 4.127 4.350 0.001 0.000 0.194 255 E C 2.058 178.533 176.600 -0.207 0.000 0.994 255 E CA 1.231 57.332 56.400 -0.500 0.000 0.801 255 E CB -0.670 28.872 29.700 -0.263 0.000 0.743 255 E HN 0.422 nan 8.360 nan 0.000 0.453 256 E N 0.372 120.484 120.200 -0.146 0.000 2.072 256 E HA -0.181 4.169 4.350 0.001 0.000 0.191 256 E C 1.994 178.569 176.600 -0.043 0.000 0.985 256 E CA 0.949 57.325 56.400 -0.039 0.000 0.801 256 E CB -0.073 29.639 29.700 0.021 0.000 0.750 256 E HN 0.254 nan 8.360 nan 0.000 0.452 257 I N 0.881 121.383 120.570 -0.114 0.000 2.315 257 I HA -0.213 3.957 4.170 0.001 0.000 0.248 257 I C 2.495 178.453 176.117 -0.265 0.000 1.117 257 I CA 0.907 62.115 61.300 -0.152 0.000 1.404 257 I CB -0.190 37.739 38.000 -0.117 0.000 1.071 257 I HN 0.185 nan 8.210 nan 0.000 0.419 258 A N 0.478 123.181 122.820 -0.195 0.000 1.902 258 A HA -0.254 4.066 4.320 0.001 0.000 0.217 258 A C 2.205 179.701 177.584 -0.147 0.000 1.181 258 A CA 1.432 53.374 52.037 -0.159 0.000 0.623 258 A CB -0.890 18.169 19.000 0.098 0.000 0.818 258 A HN 0.438 nan 8.150 nan 0.000 0.443 259 F N 0.572 120.410 119.950 -0.187 0.000 2.084 259 F HA -0.105 4.422 4.527 0.001 0.000 0.296 259 F C 2.384 178.078 175.800 -0.177 0.000 1.111 259 F CA 1.763 59.676 58.000 -0.146 0.000 1.224 259 F CB -0.315 38.604 39.000 -0.134 0.000 0.991 259 F HN 0.091 nan 8.300 nan 0.000 0.471 260 R N 0.171 120.499 120.500 -0.287 0.000 2.120 260 R HA -0.112 4.228 4.340 0.001 0.000 0.234 260 R C 1.822 177.888 176.300 -0.388 0.000 1.123 260 R CA 1.387 57.277 56.100 -0.350 0.000 0.975 260 R CB -0.241 29.951 30.300 -0.179 0.000 0.866 260 R HN 0.305 nan 8.270 nan 0.000 0.446 261 K N -0.831 119.280 120.400 -0.481 0.000 2.404 261 K HA 0.094 4.414 4.320 0.001 0.000 0.194 261 K C 0.744 177.102 176.600 -0.405 0.000 1.023 261 K CA 0.554 56.513 56.287 -0.547 0.000 1.094 261 K CB 0.992 32.895 32.500 -0.995 0.000 0.841 261 K HN 0.340 nan 8.250 nan 0.000 0.523 262 G N 1.231 109.827 108.800 -0.339 0.000 2.143 262 G HA2 -0.277 3.683 3.960 0.001 0.000 0.249 262 G HA3 -0.277 3.683 3.960 0.001 0.000 0.249 262 G C 0.654 175.635 174.900 0.135 0.000 0.981 262 G CA 0.023 45.048 45.100 -0.125 0.000 0.665 262 G HN 0.402 nan 8.290 nan 0.000 0.528 263 F N 0.349 120.293 119.950 -0.008 0.000 2.234 263 F HA 0.221 4.749 4.527 0.000 0.000 0.299 263 F C 1.727 177.568 175.800 0.068 0.000 1.087 263 F CA 0.993 59.016 58.000 0.038 0.000 1.340 263 F CB 0.008 39.046 39.000 0.063 0.000 1.031 263 F HN 0.431 nan 8.300 nan 0.000 0.500 264 I N -2.203 118.522 120.570 0.258 0.000 2.994 264 I HA 0.448 4.618 4.170 0.001 0.000 0.306 264 I C -1.410 174.850 176.117 0.240 0.000 1.195 264 I CA -1.274 60.165 61.300 0.232 0.000 1.001 264 I CB 2.096 40.252 38.000 0.260 0.000 1.244 264 I HN -0.219 nan 8.210 nan 0.000 0.437 265 D N 2.797 123.328 120.400 0.218 0.000 2.569 265 D HA 0.381 5.021 4.640 0.001 0.000 0.266 265 D C 0.883 177.328 176.300 0.242 0.000 1.164 265 D CA -0.741 53.409 54.000 0.250 0.000 1.071 265 D CB 1.130 42.016 40.800 0.143 0.000 1.183 265 D HN 0.281 nan 8.370 nan 0.000 0.613 266 V N -0.308 119.739 119.914 0.222 0.000 2.332 266 V HA -0.247 3.874 4.120 0.001 0.000 0.248 266 V C 2.396 178.460 176.094 -0.052 0.000 1.055 266 V CA 2.448 64.759 62.300 0.018 0.000 1.038 266 V CB -0.962 30.881 31.823 0.033 0.000 0.651 266 V HN 0.740 nan 8.190 nan 0.000 0.450 267 E N -0.224 119.985 120.200 0.014 0.000 2.047 267 E HA -0.305 4.045 4.350 0.001 0.000 0.191 267 E C 2.268 178.883 176.600 0.025 0.000 0.987 267 E CA 1.397 57.805 56.400 0.012 0.000 0.799 267 E CB -0.132 29.588 29.700 0.034 0.000 0.752 267 E HN 0.528 nan 8.360 nan 0.000 0.449 268 Q N 0.663 120.497 119.800 0.056 0.000 2.029 268 Q HA -0.193 4.147 4.340 0.001 0.000 0.209 268 Q C 2.151 178.189 176.000 0.062 0.000 0.999 268 Q CA 2.455 58.308 55.803 0.083 0.000 0.857 268 Q CB -0.659 28.157 28.738 0.129 0.000 0.926 268 Q HN 0.286 nan 8.270 nan 0.000 0.415 269 V N 0.529 120.439 119.914 -0.007 0.000 2.287 269 V HA -0.313 3.807 4.120 0.001 0.000 0.248 269 V C 2.438 178.491 176.094 -0.068 0.000 1.053 269 V CA 2.387 64.630 62.300 -0.095 0.000 1.027 269 V CB -0.643 30.951 31.823 -0.381 0.000 0.646 269 V HN 0.359 nan 8.190 nan 0.000 0.447 270 R N 0.398 120.831 120.500 -0.112 0.000 2.096 270 R HA -0.218 4.123 4.340 0.001 0.000 0.240 270 R C 2.622 178.984 176.300 0.104 0.000 1.139 270 R CA 2.323 58.408 56.100 -0.026 0.000 0.952 270 R CB -0.527 29.737 30.300 -0.061 0.000 0.854 270 R HN 0.624 nan 8.270 nan 0.000 0.436 271 K N 1.013 121.460 120.400 0.079 0.000 2.097 271 K HA -0.064 4.256 4.320 0.001 0.000 0.206 271 K C 1.965 178.635 176.600 0.116 0.000 1.049 271 K CA 1.465 57.809 56.287 0.097 0.000 0.933 271 K CB -0.826 31.724 32.500 0.082 0.000 0.717 271 K HN 0.182 nan 8.250 nan 0.000 0.442 272 L N -0.260 121.042 121.223 0.132 0.000 2.217 272 L HA 0.014 4.354 4.340 0.001 0.000 0.211 272 L C 3.046 180.025 176.870 0.182 0.000 1.107 272 L CA 0.857 55.806 54.840 0.182 0.000 0.783 272 L CB -0.306 41.901 42.059 0.247 0.000 0.919 272 L HN 0.442 nan 8.230 nan 0.000 0.442 273 A N -0.274 122.641 122.820 0.159 0.000 1.929 273 A HA -0.077 4.243 4.320 0.001 0.000 0.216 273 A C 2.327 180.011 177.584 0.167 0.000 1.176 273 A CA 1.111 53.257 52.037 0.182 0.000 0.628 273 A CB -0.544 18.571 19.000 0.191 0.000 0.816 273 A HN 0.146 nan 8.150 nan 0.000 0.444 274 V N 1.242 121.242 119.914 0.144 0.000 2.261 274 V HA -0.144 3.977 4.120 0.001 0.000 0.246 274 V C -0.249 175.887 176.094 0.070 0.000 1.047 274 V CA 2.357 64.710 62.300 0.088 0.000 1.015 274 V CB -1.520 30.345 31.823 0.071 0.000 0.642 274 V HN 0.450 nan 8.190 nan 0.000 0.446 275 P HA -0.115 nan 4.420 nan 0.000 0.223 275 P C 1.286 178.626 177.300 0.066 0.000 1.144 275 P CA 1.383 64.520 63.100 0.062 0.000 0.783 275 P CB -0.005 31.735 31.700 0.066 0.000 0.771 276 L N -1.182 120.101 121.223 0.100 0.000 2.728 276 L HA 0.269 4.609 4.340 0.001 0.000 0.238 276 L C 2.031 178.971 176.870 0.118 0.000 1.143 276 L CA -0.088 54.819 54.840 0.111 0.000 0.937 276 L CB -0.045 42.128 42.059 0.189 0.000 1.225 276 L HN -0.134 nan 8.230 nan 0.000 0.507 277 I N -0.409 120.213 120.570 0.086 0.000 3.684 277 I HA -0.093 4.077 4.170 0.001 0.000 0.304 277 I C 2.002 178.143 176.117 0.040 0.000 1.278 277 I CA 0.354 61.696 61.300 0.069 0.000 1.272 277 I CB 0.037 38.058 38.000 0.034 0.000 1.029 277 I HN 0.204 nan 8.210 nan 0.000 0.458 278 K N 1.345 121.764 120.400 0.032 0.000 2.026 278 K HA -0.141 4.179 4.320 0.001 0.000 0.208 278 K C 0.808 177.425 176.600 0.028 0.000 1.048 278 K CA 1.028 57.326 56.287 0.019 0.000 0.929 278 K CB -0.409 32.098 32.500 0.010 0.000 0.713 278 K HN 0.500 nan 8.250 nan 0.000 0.439 279 N N 0.074 118.800 118.700 0.044 0.000 2.538 279 N HA 0.016 4.756 4.740 0.001 0.000 0.292 279 N C 0.518 176.082 175.510 0.090 0.000 1.262 279 N CA -0.376 52.706 53.050 0.052 0.000 0.976 279 N CB -0.077 38.428 38.487 0.031 0.000 1.161 279 N HN -0.151 nan 8.380 nan 0.000 0.598 280 N N -0.992 117.758 118.700 0.084 0.000 2.205 280 N HA -0.217 4.523 4.740 0.001 0.000 0.186 280 N C 1.177 176.777 175.510 0.149 0.000 1.015 280 N CA 1.142 54.248 53.050 0.095 0.000 0.862 280 N CB -0.419 38.100 38.487 0.052 0.000 0.986 280 N HN 0.539 nan 8.380 nan 0.000 0.429 281 Y N 1.658 121.982 120.300 0.040 0.000 2.145 281 Y HA -0.132 4.418 4.550 0.000 0.000 0.286 281 Y C 2.598 178.582 175.900 0.140 0.000 1.145 281 Y CA 1.885 60.028 58.100 0.073 0.000 1.148 281 Y CB -0.550 37.934 38.460 0.039 0.000 0.981 281 Y HN 0.006 nan 8.280 nan 0.000 0.507 282 G N -0.959 108.048 108.800 0.345 0.000 2.394 282 G HA2 -0.212 3.748 3.960 0.001 0.000 0.215 282 G HA3 -0.212 3.748 3.960 0.001 0.000 0.215 282 G C 1.364 176.374 174.900 0.183 0.000 1.165 282 G CA 0.765 46.014 45.100 0.248 0.000 0.784 282 G HN 0.458 nan 8.290 nan 0.000 0.535 283 Q N -0.917 118.976 119.800 0.155 0.000 2.124 283 Q HA -0.136 4.204 4.340 0.001 0.000 0.202 283 Q C 2.206 178.298 176.000 0.153 0.000 0.977 283 Q CA 1.370 57.253 55.803 0.132 0.000 0.850 283 Q CB -0.331 28.463 28.738 0.094 0.000 0.901 283 Q HN 0.643 nan 8.270 nan 0.000 0.429 284 Y N 1.134 121.437 120.300 0.005 0.000 2.200 284 Y HA -0.183 4.367 4.550 0.000 0.000 0.290 284 Y C 1.741 177.596 175.900 -0.074 0.000 1.137 284 Y CA 1.243 59.316 58.100 -0.045 0.000 1.163 284 Y CB -0.093 38.303 38.460 -0.108 0.000 0.988 284 Y HN -0.005 nan 8.280 nan 0.000 0.518 285 L N -1.275 119.933 121.223 -0.026 0.000 2.056 285 L HA -0.238 4.102 4.340 0.001 0.000 0.207 285 L C 2.267 179.018 176.870 -0.200 0.000 1.078 285 L CA 1.707 56.442 54.840 -0.174 0.000 0.749 285 L CB -0.827 41.205 42.059 -0.044 0.000 0.901 285 L HN 0.271 nan 8.230 nan 0.000 0.433 286 Y N 1.004 121.222 120.300 -0.137 0.000 2.145 286 Y HA -0.285 4.266 4.550 0.001 0.000 0.286 286 Y C 2.597 178.395 175.900 -0.170 0.000 1.145 286 Y CA 1.677 59.697 58.100 -0.134 0.000 1.148 286 Y CB -0.017 38.406 38.460 -0.062 0.000 0.981 286 Y HN -0.001 nan 8.280 nan 0.000 0.507 287 K N -0.314 120.079 120.400 -0.013 0.000 2.147 287 K HA -0.248 4.072 4.320 0.001 0.000 0.205 287 K C 2.194 178.670 176.600 -0.205 0.000 1.049 287 K CA 1.658 57.907 56.287 -0.064 0.000 0.936 287 K CB -0.308 32.177 32.500 -0.024 0.000 0.722 287 K HN 0.435 nan 8.250 nan 0.000 0.446 288 M N 0.706 120.102 119.600 -0.341 0.000 2.267 288 M HA -0.176 4.305 4.480 0.001 0.000 0.263 288 M C 1.396 177.496 176.300 -0.334 0.000 1.063 288 M CA 1.525 56.607 55.300 -0.363 0.000 1.090 288 M CB -0.004 32.301 32.600 -0.492 0.000 1.392 288 M HN -0.025 nan 8.290 nan 0.000 0.422 289 T N -0.226 114.054 114.554 -0.458 0.000 3.067 289 T HA -0.003 4.348 4.350 0.001 0.000 0.261 289 T C 0.666 175.214 174.700 -0.254 0.000 1.110 289 T CA 0.467 62.277 62.100 -0.483 0.000 1.113 289 T CB -0.038 68.431 68.868 -0.666 0.000 0.917 289 T HN 0.051 nan 8.240 nan 0.000 0.499 290 K N 2.994 123.278 120.400 -0.193 0.000 2.243 290 K HA 0.209 4.530 4.320 0.001 0.000 0.232 290 K C -0.897 175.678 176.600 -0.043 0.000 1.237 290 K CA -0.107 56.124 56.287 -0.094 0.000 1.161 290 K CB -0.931 31.538 32.500 -0.051 0.000 1.505 290 K HN 0.169 nan 8.250 nan 0.000 0.271 291 D N 0.000 120.390 120.400 -0.017 0.000 6.856 291 D HA 0.000 4.640 4.640 0.001 0.000 0.175 291 D CA 0.000 54.013 54.000 0.021 0.000 0.868 291 D CB 0.000 40.843 40.800 0.072 0.000 0.688 291 D HN 0.000 nan 8.370 nan 0.000 0.683