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 1h5t_1_D DATA FIRST_RESID 2 DATA SEQUENCE KMRKGIILAG GSGTRLYPVT MAVSKQLLPI YDKPMIYYPL STLMLAGIRD DATA SEQUENCE ILIISTPQDT PRFQQLLGDG SQWGLNLQYK VQPSPDGLAQ AFIIGEEFIG DATA SEQUENCE GDDCALVLGD NIFYGHDLPK LMEAAVNKES GATVFAYHVN DPERYGVVEF DATA SEQUENCE DKNGTAISLE EKPLEPKSNY AVTGLYFYDN DVVQMAKNLK PSARGELEIT DATA SEQUENCE DINRIYLEQG RLSVAMMGRG 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 0.000 176.561 176.600 -0.064 0.000 0.988 2 K CA 0.000 56.223 56.287 -0.107 0.000 0.838 2 K CB 0.000 32.458 32.500 -0.070 0.000 1.064 3 M N 0.414 119.979 119.600 -0.058 0.000 2.082 3 M HA -0.064 4.416 4.480 0.001 0.000 0.258 3 M C 0.390 176.668 176.300 -0.036 0.000 1.071 3 M CA 1.848 57.123 55.300 -0.042 0.000 1.103 3 M CB 0.207 32.787 32.600 -0.032 0.000 1.307 3 M HN 0.078 nan 8.290 nan 0.000 0.409 4 R N 1.778 122.268 120.500 -0.018 0.000 2.582 4 R HA 0.281 4.621 4.340 0.001 0.000 0.271 4 R C -0.529 175.791 176.300 0.034 0.000 1.078 4 R CA 0.137 56.245 56.100 0.012 0.000 1.127 4 R CB 0.315 30.641 30.300 0.043 0.000 1.038 4 R HN 0.361 nan 8.270 nan 0.000 0.500 5 K N -0.216 120.217 120.400 0.056 0.000 2.328 5 K HA 0.674 4.994 4.320 0.001 0.000 0.246 5 K C -0.299 176.419 176.600 0.197 0.000 0.955 5 K CA -0.759 55.590 56.287 0.103 0.000 0.817 5 K CB 2.516 34.958 32.500 -0.098 0.000 1.208 5 K HN 0.773 nan 8.250 nan 0.000 0.432 6 G N 1.277 110.262 108.800 0.308 0.000 2.698 6 G HA2 0.607 4.567 3.960 0.001 0.000 0.293 6 G HA3 0.607 4.567 3.960 0.001 0.000 0.293 6 G C -1.544 173.458 174.900 0.170 0.000 1.437 6 G CA -0.633 44.590 45.100 0.206 0.000 0.852 6 G HN 0.433 nan 8.290 nan 0.000 0.499 7 I N 0.514 121.125 120.570 0.069 0.000 2.545 7 I HA 0.455 4.625 4.170 0.001 0.000 0.292 7 I C -0.656 175.410 176.117 -0.085 0.000 1.040 7 I CA -0.814 60.441 61.300 -0.076 0.000 1.068 7 I CB 2.429 40.383 38.000 -0.077 0.000 1.251 7 I HN 0.216 nan 8.210 nan 0.000 0.424 8 I N 6.337 126.826 120.570 -0.134 0.000 2.355 8 I HA 0.233 4.403 4.170 0.001 0.000 0.288 8 I C -0.683 175.356 176.117 -0.130 0.000 0.999 8 I CA -0.703 60.539 61.300 -0.097 0.000 1.163 8 I CB 1.715 39.655 38.000 -0.101 0.000 1.316 8 I HN 0.306 nan 8.210 nan 0.000 0.454 9 L N 7.590 128.765 121.223 -0.080 0.000 2.282 9 L HA 0.506 4.847 4.340 0.001 0.000 0.287 9 L C 0.527 177.363 176.870 -0.057 0.000 1.075 9 L CA 0.326 55.117 54.840 -0.080 0.000 0.839 9 L CB 0.747 42.773 42.059 -0.056 0.000 1.219 9 L HN 0.699 nan 8.230 nan 0.000 0.434 10 A N 3.861 126.615 122.820 -0.110 0.000 2.749 10 A HA 0.721 5.042 4.320 0.001 0.000 0.299 10 A C 0.582 178.160 177.584 -0.010 0.000 1.105 10 A CA 0.199 52.166 52.037 -0.117 0.000 0.987 10 A CB -0.297 18.447 19.000 -0.426 0.000 1.180 10 A HN 0.765 nan 8.150 nan 0.000 0.528 11 G N -0.596 108.220 108.800 0.025 0.000 3.414 11 G HA2 0.695 4.655 3.960 0.001 0.000 0.189 11 G HA3 0.695 4.655 3.960 0.001 0.000 0.189 11 G C 0.615 175.557 174.900 0.070 0.000 1.329 11 G CA -0.156 44.987 45.100 0.072 0.000 0.851 11 G HN 1.781 nan 8.290 nan 0.000 0.671 12 G N -1.629 107.203 108.800 0.054 0.000 2.699 12 G HA2 0.216 4.176 3.960 0.001 0.000 0.686 12 G HA3 0.216 4.176 3.960 0.001 0.000 0.686 12 G C 0.935 175.866 174.900 0.052 0.000 1.301 12 G CA 0.637 45.766 45.100 0.048 0.000 0.816 12 G HN 1.730 nan 8.290 nan 0.000 0.595 13 S N -0.562 115.163 115.700 0.042 0.000 2.436 13 S HA 0.340 4.810 4.470 0.001 0.000 0.228 13 S C 2.503 177.135 174.600 0.053 0.000 1.014 13 S CA 1.558 59.783 58.200 0.043 0.000 0.950 13 S CB -0.059 63.160 63.200 0.031 0.000 0.784 13 S HN 2.903 nan 8.310 nan 0.000 0.504 14 G N 0.587 109.417 108.800 0.049 0.000 2.168 14 G HA2 -0.327 3.634 3.960 0.001 0.000 0.257 14 G HA3 -0.327 3.634 3.960 0.001 0.000 0.257 14 G C 0.707 175.645 174.900 0.062 0.000 0.997 14 G CA 0.818 45.950 45.100 0.053 0.000 0.708 14 G HN 0.489 nan 8.290 nan 0.000 0.520 15 T N 0.934 115.518 114.554 0.050 0.000 2.624 15 T HA -0.211 4.139 4.350 0.001 0.000 0.268 15 T C 2.618 177.354 174.700 0.060 0.000 1.041 15 T CA 1.970 64.102 62.100 0.053 0.000 1.159 15 T CB -0.202 68.675 68.868 0.016 0.000 0.863 15 T HN 0.710 nan 8.240 nan 0.000 0.434 16 R N 1.278 121.785 120.500 0.012 0.000 2.189 16 R HA 0.067 4.407 4.340 0.001 0.000 0.223 16 R C 1.911 178.170 176.300 -0.067 0.000 1.092 16 R CA 0.942 57.027 56.100 -0.025 0.000 0.989 16 R CB -0.965 29.293 30.300 -0.070 0.000 0.876 16 R HN 0.404 nan 8.270 nan 0.000 0.457 17 L N 0.485 121.680 121.223 -0.046 0.000 2.607 17 L HA 0.191 4.532 4.340 0.001 0.000 0.228 17 L C 0.542 177.556 176.870 0.240 0.000 1.123 17 L CA -0.653 54.142 54.840 -0.076 0.000 0.890 17 L CB -0.372 41.653 42.059 -0.057 0.000 1.103 17 L HN 0.017 nan 8.230 nan 0.000 0.468 18 Y N 3.888 124.244 120.300 0.092 0.000 2.805 18 Y HA -0.045 4.506 4.550 0.001 0.000 0.337 18 Y C -1.201 174.778 175.900 0.131 0.000 1.252 18 Y CA -0.935 57.221 58.100 0.093 0.000 1.515 18 Y CB 0.603 39.094 38.460 0.052 0.000 1.305 18 Y HN -0.028 nan 8.280 nan 0.000 0.600 19 P HA -0.001 nan 4.420 nan 0.000 0.261 19 P C 1.056 178.122 177.300 -0.390 0.000 1.268 19 P CA 0.403 62.805 63.100 -1.163 0.000 0.833 19 P CB 0.343 31.361 31.700 -1.136 0.000 1.231 20 V N 1.388 121.210 119.914 -0.153 0.000 2.392 20 V HA -0.164 3.956 4.120 0.001 0.000 0.249 20 V C 2.185 178.260 176.094 -0.031 0.000 1.059 20 V CA 2.670 64.935 62.300 -0.059 0.000 1.051 20 V CB -1.729 30.126 31.823 0.053 0.000 0.658 20 V HN 0.351 nan 8.190 nan 0.000 0.455 21 T N -3.201 111.356 114.554 0.006 0.000 3.206 21 T HA 0.137 4.487 4.350 0.001 0.000 0.253 21 T C 1.271 175.991 174.700 0.032 0.000 1.042 21 T CA 0.159 62.276 62.100 0.028 0.000 0.931 21 T CB 0.134 69.039 68.868 0.061 0.000 1.029 21 T HN 0.247 nan 8.240 nan 0.000 0.564 22 M N 2.242 121.836 119.600 -0.009 0.000 2.156 22 M HA 0.388 4.868 4.480 0.001 0.000 0.264 22 M C 1.925 178.232 176.300 0.011 0.000 1.067 22 M CA 1.292 56.608 55.300 0.027 0.000 1.131 22 M CB -0.497 32.081 32.600 -0.038 0.000 1.368 22 M HN 0.329 nan 8.290 nan 0.000 0.416 23 A N -0.840 121.968 122.820 -0.021 0.000 2.503 23 A HA 0.599 4.919 4.320 0.001 0.000 0.263 23 A C -0.301 177.263 177.584 -0.032 0.000 1.258 23 A CA -0.348 51.675 52.037 -0.023 0.000 0.936 23 A CB 0.249 19.230 19.000 -0.032 0.000 1.070 23 A HN 0.209 nan 8.150 nan 0.000 0.522 24 V N -0.080 119.818 119.914 -0.026 0.000 2.808 24 V HA 0.406 4.527 4.120 0.001 0.000 0.308 24 V C 0.172 176.258 176.094 -0.014 0.000 1.099 24 V CA -0.720 61.557 62.300 -0.039 0.000 0.920 24 V CB 1.757 33.557 31.823 -0.039 0.000 1.014 24 V HN 0.300 nan 8.190 nan 0.000 0.425 25 S N 2.916 118.600 115.700 -0.026 0.000 2.562 25 S HA 0.152 4.623 4.470 0.001 0.000 0.281 25 S C 1.256 175.902 174.600 0.077 0.000 1.333 25 S CA 0.132 58.362 58.200 0.050 0.000 1.052 25 S CB 0.773 64.037 63.200 0.106 0.000 0.884 25 S HN 0.856 nan 8.310 nan 0.000 0.506 26 K N 2.535 122.994 120.400 0.098 0.000 2.089 26 K HA -0.207 4.113 4.320 0.001 0.000 0.210 26 K C 1.540 178.217 176.600 0.127 0.000 1.048 26 K CA 2.003 58.343 56.287 0.088 0.000 0.926 26 K CB -0.202 32.343 32.500 0.076 0.000 0.714 26 K HN 0.689 nan 8.250 nan 0.000 0.448 27 Q N 0.090 120.021 119.800 0.219 0.000 2.482 27 Q HA 0.094 4.434 4.340 0.001 0.000 0.209 27 Q C 1.208 177.417 176.000 0.348 0.000 0.961 27 Q CA 0.417 56.401 55.803 0.302 0.000 0.945 27 Q CB 0.346 29.296 28.738 0.353 0.000 1.012 27 Q HN 0.344 nan 8.270 nan 0.000 0.515 28 L N -0.602 120.732 121.223 0.185 0.000 2.616 28 L HA 0.222 4.562 4.340 0.001 0.000 0.229 28 L C 0.012 176.898 176.870 0.026 0.000 1.110 28 L CA -0.183 54.693 54.840 0.060 0.000 0.884 28 L CB 0.306 42.290 42.059 -0.124 0.000 1.115 28 L HN 0.180 nan 8.230 nan 0.000 0.481 29 L N 1.728 122.979 121.223 0.046 0.000 2.461 29 L HA 0.129 4.470 4.340 0.001 0.000 0.272 29 L C -1.959 174.931 176.870 0.032 0.000 1.197 29 L CA -1.569 53.287 54.840 0.026 0.000 0.836 29 L CB -0.074 42.006 42.059 0.035 0.000 1.105 29 L HN -0.162 nan 8.230 nan 0.000 0.477 30 P HA 0.187 nan 4.420 nan 0.000 0.279 30 P C -0.893 176.442 177.300 0.059 0.000 1.239 30 P CA -0.186 62.929 63.100 0.024 0.000 0.789 30 P CB 1.052 32.750 31.700 -0.004 0.000 0.933 31 I N 4.999 125.638 120.570 0.114 0.000 2.405 31 I HA 0.111 4.282 4.170 0.001 0.000 0.280 31 I C 0.919 177.179 176.117 0.240 0.000 1.027 31 I CA -0.401 60.950 61.300 0.085 0.000 1.161 31 I CB -0.270 37.640 38.000 -0.151 0.000 1.300 31 I HN 0.513 nan 8.210 nan 0.000 0.463 32 Y N 6.036 126.362 120.300 0.044 0.000 2.760 32 Y HA -0.446 4.105 4.550 0.001 0.000 0.475 32 Y C 1.016 176.949 175.900 0.054 0.000 1.103 32 Y CA 2.390 60.521 58.100 0.051 0.000 2.871 32 Y CB -0.842 37.659 38.460 0.069 0.000 1.108 32 Y HN 0.691 nan 8.280 nan 0.000 0.606 33 D N 1.504 121.729 120.400 -0.292 0.000 2.479 33 D HA 0.223 4.863 4.640 0.001 0.000 0.218 33 D C -0.117 176.077 176.300 -0.177 0.000 1.177 33 D CA 0.486 54.240 54.000 -0.410 0.000 0.830 33 D CB 0.009 40.444 40.800 -0.607 0.000 1.014 33 D HN 0.684 nan 8.370 nan 0.000 0.503 34 K N -1.060 119.297 120.400 -0.072 0.000 2.556 34 K HA 0.560 4.880 4.320 0.001 0.000 0.274 34 K C -3.459 173.043 176.600 -0.163 0.000 0.966 34 K CA -1.964 54.176 56.287 -0.244 0.000 0.865 34 K CB 1.379 33.712 32.500 -0.278 0.000 1.444 34 K HN -0.349 nan 8.250 nan 0.000 0.433 35 P HA -0.023 nan 4.420 nan 0.000 0.268 35 P C 0.607 177.974 177.300 0.112 0.000 1.208 35 P CA -0.242 62.775 63.100 -0.138 0.000 0.777 35 P CB 0.462 32.041 31.700 -0.200 0.000 0.875 36 M N 3.140 122.869 119.600 0.214 0.000 2.149 36 M HA -0.154 4.326 4.480 0.001 0.000 0.261 36 M C 1.633 178.189 176.300 0.427 0.000 1.064 36 M CA 1.885 57.378 55.300 0.321 0.000 1.102 36 M CB -0.437 32.273 32.600 0.183 0.000 1.369 36 M HN 0.299 nan 8.290 nan 0.000 0.408 37 I N -0.076 120.719 120.570 0.375 0.000 2.700 37 I HA -0.292 3.878 4.170 0.001 0.000 0.261 37 I C 1.345 177.730 176.117 0.447 0.000 1.219 37 I CA 0.897 62.423 61.300 0.377 0.000 1.463 37 I CB -0.177 38.048 38.000 0.375 0.000 1.092 37 I HN 0.311 nan 8.210 nan 0.000 0.452 38 Y N 0.226 120.643 120.300 0.196 0.000 2.315 38 Y HA -0.265 4.285 4.550 0.001 0.000 0.288 38 Y C 2.126 178.008 175.900 -0.031 0.000 1.154 38 Y CA 1.084 59.207 58.100 0.039 0.000 1.229 38 Y CB -1.282 37.104 38.460 -0.124 0.000 0.980 38 Y HN 0.268 nan 8.280 nan 0.000 0.540 39 Y N 0.048 120.521 120.300 0.288 0.000 2.092 39 Y HA -0.117 4.433 4.550 0.001 0.000 0.282 39 Y C 0.079 176.099 175.900 0.201 0.000 1.126 39 Y CA 1.252 59.487 58.100 0.225 0.000 1.111 39 Y CB -2.136 36.444 38.460 0.201 0.000 0.987 39 Y HN 0.033 nan 8.280 nan 0.000 0.489 40 P HA -0.161 nan 4.420 nan 0.000 0.220 40 P C 1.830 179.217 177.300 0.146 0.000 1.148 40 P CA 1.338 64.576 63.100 0.230 0.000 0.803 40 P CB 0.092 31.911 31.700 0.200 0.000 0.782 41 L N -0.124 121.188 121.223 0.149 0.000 2.056 41 L HA -0.097 4.243 4.340 0.001 0.000 0.207 41 L C 2.287 179.203 176.870 0.077 0.000 1.078 41 L CA 1.665 56.568 54.840 0.105 0.000 0.749 41 L CB -0.769 41.362 42.059 0.121 0.000 0.901 41 L HN -0.011 nan 8.230 nan 0.000 0.433 42 S N -0.688 115.048 115.700 0.060 0.000 2.382 42 S HA -0.168 4.303 4.470 0.001 0.000 0.228 42 S C 1.788 176.425 174.600 0.061 0.000 1.027 42 S CA 1.731 59.948 58.200 0.028 0.000 0.991 42 S CB -0.179 63.026 63.200 0.009 0.000 0.823 42 S HN 0.530 nan 8.310 nan 0.000 0.469 43 T N 3.027 117.632 114.554 0.084 0.000 2.674 43 T HA -0.016 4.334 4.350 0.001 0.000 0.265 43 T C 1.767 176.479 174.700 0.020 0.000 1.039 43 T CA 1.117 63.238 62.100 0.035 0.000 1.150 43 T CB -0.516 68.357 68.868 0.007 0.000 0.864 43 T HN 0.261 nan 8.240 nan 0.000 0.427 44 L N 0.282 121.525 121.223 0.033 0.000 2.042 44 L HA -0.158 4.182 4.340 0.001 0.000 0.210 44 L C 2.723 179.660 176.870 0.112 0.000 1.076 44 L CA 1.510 56.386 54.840 0.059 0.000 0.749 44 L CB -0.627 41.462 42.059 0.050 0.000 0.893 44 L HN 0.332 nan 8.230 nan 0.000 0.432 45 M N -0.675 119.002 119.600 0.129 0.000 2.149 45 M HA -0.235 4.245 4.480 0.001 0.000 0.261 45 M C 2.251 178.660 176.300 0.182 0.000 1.064 45 M CA 1.727 57.157 55.300 0.217 0.000 1.102 45 M CB -0.401 32.334 32.600 0.225 0.000 1.369 45 M HN 0.223 nan 8.290 nan 0.000 0.408 46 L N -0.303 120.975 121.223 0.091 0.000 2.201 46 L HA -0.105 4.235 4.340 0.001 0.000 0.212 46 L C 2.545 179.449 176.870 0.058 0.000 1.105 46 L CA 0.657 55.526 54.840 0.048 0.000 0.775 46 L CB -0.624 41.447 42.059 0.019 0.000 0.913 46 L HN 0.291 nan 8.230 nan 0.000 0.440 47 A N -0.491 122.382 122.820 0.087 0.000 2.235 47 A HA 0.244 4.565 4.320 0.001 0.000 0.208 47 A C 1.671 179.324 177.584 0.115 0.000 1.172 47 A CA 0.763 52.860 52.037 0.100 0.000 0.786 47 A CB -0.416 18.710 19.000 0.210 0.000 0.804 47 A HN 0.506 nan 8.150 nan 0.000 0.479 48 G N -1.026 107.869 108.800 0.158 0.000 2.132 48 G HA2 -0.195 3.765 3.960 0.001 0.000 0.228 48 G HA3 -0.195 3.765 3.960 0.001 0.000 0.228 48 G C -0.046 174.930 174.900 0.126 0.000 1.000 48 G CA 0.185 45.395 45.100 0.183 0.000 0.693 48 G HN 0.443 nan 8.290 nan 0.000 0.515 49 I N -0.137 120.512 120.570 0.131 0.000 2.321 49 I HA 0.443 4.613 4.170 0.001 0.000 0.291 49 I C 1.328 177.464 176.117 0.032 0.000 0.998 49 I CA -0.809 60.541 61.300 0.083 0.000 1.227 49 I CB 1.397 39.469 38.000 0.120 0.000 1.368 49 I HN 0.114 nan 8.210 nan 0.000 0.466 50 R N 2.118 122.587 120.500 -0.051 0.000 2.446 50 R HA 0.153 4.493 4.340 0.001 0.000 0.254 50 R C -0.431 175.857 176.300 -0.020 0.000 0.918 50 R CA -0.262 55.768 56.100 -0.116 0.000 1.069 50 R CB 0.433 30.513 30.300 -0.367 0.000 1.194 50 R HN 0.435 nan 8.270 nan 0.000 0.534 51 D N 1.211 121.638 120.400 0.045 0.000 2.392 51 D HA 0.362 5.003 4.640 0.001 0.000 0.228 51 D C -0.931 175.535 176.300 0.276 0.000 1.074 51 D CA -0.214 53.868 54.000 0.137 0.000 0.838 51 D CB 0.686 41.550 40.800 0.108 0.000 1.067 51 D HN 0.010 nan 8.370 nan 0.000 0.511 52 I N 3.533 124.192 120.570 0.148 0.000 2.499 52 I HA 0.241 4.411 4.170 0.001 0.000 0.288 52 I C -0.970 174.926 176.117 -0.369 0.000 1.048 52 I CA -1.177 60.115 61.300 -0.014 0.000 1.062 52 I CB 2.274 40.254 38.000 -0.032 0.000 1.238 52 I HN 0.192 nan 8.210 nan 0.000 0.426 53 L N 7.993 128.780 121.223 -0.725 0.000 2.282 53 L HA 0.583 4.923 4.340 0.001 0.000 0.288 53 L C -0.841 175.701 176.870 -0.548 0.000 1.033 53 L CA 0.043 54.332 54.840 -0.919 0.000 0.807 53 L CB 0.953 42.098 42.059 -1.523 0.000 1.209 53 L HN 0.388 nan 8.230 nan 0.000 0.423 54 I N 6.649 126.901 120.570 -0.530 0.000 2.339 54 I HA 0.343 4.514 4.170 0.001 0.000 0.290 54 I C -0.461 175.510 176.117 -0.243 0.000 0.994 54 I CA -0.372 60.704 61.300 -0.374 0.000 1.191 54 I CB 1.253 39.024 38.000 -0.382 0.000 1.343 54 I HN 0.529 nan 8.210 nan 0.000 0.458 55 I N 5.742 126.188 120.570 -0.206 0.000 2.339 55 I HA 0.331 4.502 4.170 0.001 0.000 0.290 55 I C 0.275 176.341 176.117 -0.085 0.000 0.994 55 I CA 0.233 61.462 61.300 -0.119 0.000 1.191 55 I CB 1.694 39.618 38.000 -0.127 0.000 1.343 55 I HN 0.553 nan 8.210 nan 0.000 0.458 56 S N 3.260 118.966 115.700 0.010 0.000 2.998 56 S HA 0.567 5.037 4.470 0.001 0.000 0.323 56 S C -0.138 174.516 174.600 0.091 0.000 1.141 56 S CA -0.370 57.870 58.200 0.066 0.000 0.873 56 S CB 1.431 64.756 63.200 0.209 0.000 1.315 56 S HN 0.694 nan 8.310 nan 0.000 0.637 57 T N 0.471 115.099 114.554 0.124 0.000 2.816 57 T HA 0.423 4.773 4.350 0.001 0.000 0.282 57 T C -2.133 172.616 174.700 0.081 0.000 0.993 57 T CA -1.053 61.099 62.100 0.086 0.000 0.994 57 T CB 0.179 69.097 68.868 0.083 0.000 1.025 57 T HN 0.297 nan 8.240 nan 0.000 0.529 58 P HA -0.133 nan 4.420 nan 0.000 0.215 58 P C 1.719 179.042 177.300 0.039 0.000 1.153 58 P CA 1.203 64.328 63.100 0.042 0.000 0.853 58 P CB -0.000 31.718 31.700 0.030 0.000 0.788 59 Q N -0.685 119.138 119.800 0.038 0.000 2.245 59 Q HA -0.115 4.225 4.340 0.001 0.000 0.201 59 Q C 0.944 176.954 176.000 0.017 0.000 0.955 59 Q CA 1.280 57.096 55.803 0.021 0.000 0.870 59 Q CB -0.290 28.457 28.738 0.016 0.000 0.945 59 Q HN 0.161 nan 8.270 nan 0.000 0.461 60 D N -0.012 120.422 120.400 0.058 0.000 2.338 60 D HA -0.000 4.640 4.640 0.001 0.000 0.208 60 D C 1.594 177.981 176.300 0.145 0.000 0.997 60 D CA 0.874 54.905 54.000 0.052 0.000 0.880 60 D CB 0.105 40.985 40.800 0.134 0.000 0.980 60 D HN 0.197 nan 8.370 nan 0.000 0.509 61 T N 1.889 116.568 114.554 0.209 0.000 2.665 61 T HA -0.130 4.221 4.350 0.001 0.000 0.268 61 T C -0.878 173.885 174.700 0.106 0.000 1.035 61 T CA 1.339 63.596 62.100 0.261 0.000 1.151 61 T CB -1.115 67.856 68.868 0.173 0.000 0.862 61 T HN 0.177 nan 8.240 nan 0.000 0.438 62 P HA 0.027 nan 4.420 nan 0.000 0.223 62 P C 1.533 178.760 177.300 -0.121 0.000 1.151 62 P CA 0.733 63.776 63.100 -0.094 0.000 0.787 62 P CB 0.034 31.695 31.700 -0.066 0.000 0.788 63 R N -1.289 119.136 120.500 -0.125 0.000 2.090 63 R HA 0.030 4.371 4.340 0.001 0.000 0.228 63 R C 2.163 178.317 176.300 -0.242 0.000 1.110 63 R CA 1.178 57.150 56.100 -0.214 0.000 0.973 63 R CB -1.417 28.696 30.300 -0.311 0.000 0.869 63 R HN 0.318 nan 8.270 nan 0.000 0.440 64 F N 1.243 121.179 119.950 -0.023 0.000 2.186 64 F HA -0.151 4.377 4.527 0.001 0.000 0.299 64 F C 2.805 178.559 175.800 -0.078 0.000 1.090 64 F CA 1.234 59.261 58.000 0.046 0.000 1.307 64 F CB -0.249 38.863 39.000 0.186 0.000 1.019 64 F HN 0.107 nan 8.300 nan 0.000 0.489 65 Q N 0.212 119.858 119.800 -0.256 0.000 2.167 65 Q HA -0.273 4.068 4.340 0.001 0.000 0.202 65 Q C 2.144 177.990 176.000 -0.256 0.000 0.970 65 Q CA 1.462 56.870 55.803 -0.658 0.000 0.855 65 Q CB -0.070 28.076 28.738 -0.985 0.000 0.911 65 Q HN 0.368 nan 8.270 nan 0.000 0.438 66 Q N -0.088 119.615 119.800 -0.163 0.000 2.123 66 Q HA -0.135 4.205 4.340 0.001 0.000 0.199 66 Q C 1.806 177.770 176.000 -0.061 0.000 0.966 66 Q CA 1.109 56.849 55.803 -0.105 0.000 0.845 66 Q CB -0.118 28.564 28.738 -0.094 0.000 0.907 66 Q HN 0.440 nan 8.270 nan 0.000 0.439 67 L N -0.827 120.381 121.223 -0.026 0.000 2.109 67 L HA 0.041 4.382 4.340 0.001 0.000 0.207 67 L C 1.490 178.382 176.870 0.036 0.000 1.086 67 L CA 1.643 56.502 54.840 0.032 0.000 0.760 67 L CB -0.007 42.109 42.059 0.094 0.000 0.910 67 L HN 0.339 nan 8.230 nan 0.000 0.437 68 L N -1.679 119.576 121.223 0.053 0.000 2.575 68 L HA 0.422 4.763 4.340 0.001 0.000 0.228 68 L C 1.520 178.333 176.870 -0.096 0.000 1.075 68 L CA 0.228 55.044 54.840 -0.039 0.000 0.867 68 L CB -0.643 41.500 42.059 0.140 0.000 1.097 68 L HN 0.400 nan 8.230 nan 0.000 0.485 69 G N 2.160 110.949 108.800 -0.018 0.000 2.574 69 G HA2 -0.427 3.533 3.960 0.001 0.000 0.282 69 G HA3 -0.427 3.533 3.960 0.001 0.000 0.282 69 G C 0.296 175.249 174.900 0.089 0.000 1.257 69 G CA 0.596 45.686 45.100 -0.017 0.000 0.956 69 G HN 0.531 nan 8.290 nan 0.000 0.560 70 D N 0.505 120.924 120.400 0.033 0.000 2.340 70 D HA 0.382 5.023 4.640 0.001 0.000 0.220 70 D C 1.857 178.158 176.300 0.003 0.000 1.039 70 D CA 1.241 55.279 54.000 0.063 0.000 0.866 70 D CB -0.350 40.478 40.800 0.046 0.000 0.913 70 D HN 2.174 nan 8.370 nan 0.000 0.523 71 G N 0.254 109.005 108.800 -0.082 0.000 2.184 71 G HA2 -0.394 3.566 3.960 0.001 0.000 0.264 71 G HA3 -0.394 3.566 3.960 0.001 0.000 0.264 71 G C 1.307 176.172 174.900 -0.058 0.000 0.975 71 G CA 0.960 45.988 45.100 -0.119 0.000 0.642 71 G HN 0.681 nan 8.290 nan 0.000 0.536 72 S N 0.563 116.238 115.700 -0.042 0.000 2.419 72 S HA -0.163 4.308 4.470 0.001 0.000 0.233 72 S C 2.118 176.732 174.600 0.024 0.000 1.016 72 S CA 1.703 59.907 58.200 0.008 0.000 0.974 72 S CB -0.259 62.946 63.200 0.008 0.000 0.786 72 S HN 0.970 nan 8.310 nan 0.000 0.492 73 Q N 0.098 119.860 119.800 -0.062 0.000 2.364 73 Q HA -0.105 4.235 4.340 0.001 0.000 0.209 73 Q C 0.544 176.655 176.000 0.185 0.000 0.977 73 Q CA 0.931 56.722 55.803 -0.020 0.000 0.885 73 Q CB -0.494 28.154 28.738 -0.151 0.000 0.941 73 Q HN 0.824 nan 8.270 nan 0.000 0.464 74 W N 0.180 121.533 121.300 0.089 0.000 2.966 74 W HA 0.507 5.167 4.660 0.001 0.000 0.406 74 W C 0.728 177.352 176.519 0.175 0.000 1.027 74 W CA -0.305 57.114 57.345 0.123 0.000 1.930 74 W CB -0.062 29.457 29.460 0.099 0.000 1.144 74 W HN 0.375 nan 8.180 nan 0.000 0.626 75 G N 1.231 110.210 108.800 0.299 0.000 2.160 75 G HA2 -0.291 3.670 3.960 0.001 0.000 0.251 75 G HA3 -0.291 3.670 3.960 0.001 0.000 0.251 75 G C -0.068 174.878 174.900 0.076 0.000 1.008 75 G CA 0.310 45.532 45.100 0.203 0.000 0.724 75 G HN 0.200 nan 8.290 nan 0.000 0.514 76 L N -1.111 120.178 121.223 0.110 0.000 2.271 76 L HA 0.684 5.024 4.340 0.001 0.000 0.265 76 L C 0.093 176.978 176.870 0.025 0.000 1.013 76 L CA -1.364 53.503 54.840 0.045 0.000 0.820 76 L CB 1.717 43.857 42.059 0.135 0.000 1.352 76 L HN 0.086 nan 8.230 nan 0.000 0.443 77 N N 1.106 119.815 118.700 0.016 0.000 2.524 77 N HA 0.485 5.225 4.740 0.001 0.000 0.261 77 N C -1.618 173.898 175.510 0.010 0.000 0.998 77 N CA -0.261 52.803 53.050 0.023 0.000 0.915 77 N CB 0.696 39.206 38.487 0.037 0.000 1.187 77 N HN 0.443 nan 8.380 nan 0.000 0.507 78 L N 2.777 123.986 121.223 -0.024 0.000 2.325 78 L HA 0.561 4.902 4.340 0.001 0.000 0.278 78 L C 0.017 176.765 176.870 -0.203 0.000 1.023 78 L CA -0.805 53.944 54.840 -0.152 0.000 0.811 78 L CB 1.685 43.656 42.059 -0.147 0.000 1.249 78 L HN 0.529 nan 8.230 nan 0.000 0.431 79 Q N 2.049 121.588 119.800 -0.435 0.000 2.495 79 Q HA 0.543 4.884 4.340 0.001 0.000 0.287 79 Q C -1.885 173.684 176.000 -0.719 0.000 1.078 79 Q CA -0.953 54.642 55.803 -0.346 0.000 0.793 79 Q CB 2.660 31.326 28.738 -0.120 0.000 1.459 79 Q HN 0.420 nan 8.270 nan 0.000 0.422 80 Y N -0.567 119.684 120.300 -0.083 0.000 2.477 80 Y HA 0.598 5.149 4.550 0.001 0.000 0.347 80 Y C -0.242 175.619 175.900 -0.065 0.000 0.981 80 Y CA -0.767 57.288 58.100 -0.075 0.000 1.033 80 Y CB 2.649 41.099 38.460 -0.017 0.000 1.245 80 Y HN 0.375 nan 8.280 nan 0.000 0.455 81 K N 1.480 121.908 120.400 0.047 0.000 2.477 81 K HA 0.667 4.987 4.320 0.001 0.000 0.255 81 K C -1.553 175.070 176.600 0.039 0.000 0.952 81 K CA -1.020 55.285 56.287 0.029 0.000 0.826 81 K CB 3.204 35.688 32.500 -0.025 0.000 1.331 81 K HN 0.377 nan 8.250 nan 0.000 0.437 82 V N 1.970 121.907 119.914 0.040 0.000 2.567 82 V HA 0.199 4.319 4.120 0.001 0.000 0.289 82 V C -0.030 176.076 176.094 0.019 0.000 1.049 82 V CA -0.502 61.821 62.300 0.039 0.000 0.969 82 V CB 1.441 33.289 31.823 0.041 0.000 0.995 82 V HN 0.674 nan 8.190 nan 0.000 0.471 83 Q N 5.733 125.543 119.800 0.017 0.000 2.400 83 Q HA 0.315 4.655 4.340 0.001 0.000 0.255 83 Q C -1.995 174.015 176.000 0.017 0.000 1.008 83 Q CA -1.724 54.083 55.803 0.007 0.000 0.841 83 Q CB 1.936 30.671 28.738 -0.004 0.000 1.220 83 Q HN 0.458 nan 8.270 nan 0.000 0.474 84 P HA -0.125 nan 4.420 nan 0.000 0.216 84 P C -0.686 176.624 177.300 0.017 0.000 1.150 84 P CA 1.097 64.207 63.100 0.017 0.000 0.843 84 P CB 0.396 32.104 31.700 0.014 0.000 0.787 85 S N -2.463 113.245 115.700 0.014 0.000 2.588 85 S HA 0.447 4.917 4.470 0.001 0.000 0.275 85 S C -2.905 171.702 174.600 0.013 0.000 1.130 85 S CA -1.322 56.887 58.200 0.015 0.000 0.855 85 S CB 1.654 64.861 63.200 0.012 0.000 1.116 85 S HN -0.153 nan 8.310 nan 0.000 0.472 86 P HA 0.343 nan 4.420 nan 0.000 0.238 86 P C -0.687 176.620 177.300 0.011 0.000 1.794 86 P CA -0.058 63.051 63.100 0.015 0.000 1.088 86 P CB -0.273 31.439 31.700 0.021 0.000 1.923 87 D N 1.355 121.759 120.400 0.007 0.000 2.342 87 D HA 0.280 4.921 4.640 0.001 0.000 0.221 87 D C 1.013 177.317 176.300 0.007 0.000 1.101 87 D CA 0.519 54.523 54.000 0.007 0.000 0.837 87 D CB 0.575 41.379 40.800 0.006 0.000 0.938 87 D HN 0.387 nan 8.370 nan 0.000 0.508 88 G N -0.058 108.746 108.800 0.006 0.000 2.348 88 G HA2 -0.114 3.846 3.960 0.001 0.000 0.606 88 G HA3 -0.114 3.846 3.960 0.001 0.000 0.606 88 G C 0.479 175.376 174.900 -0.005 0.000 1.466 88 G CA -0.863 44.242 45.100 0.009 0.000 0.950 88 G HN 0.053 nan 8.290 nan 0.000 0.657 89 L N 0.878 122.102 121.223 0.002 0.000 2.042 89 L HA -0.109 4.231 4.340 0.001 0.000 0.210 89 L C 3.285 180.108 176.870 -0.077 0.000 1.076 89 L CA 2.318 57.140 54.840 -0.029 0.000 0.749 89 L CB -0.806 41.253 42.059 -0.001 0.000 0.893 89 L HN 0.892 nan 8.230 nan 0.000 0.432 90 A N -0.696 122.117 122.820 -0.012 0.000 2.070 90 A HA -0.233 4.088 4.320 0.001 0.000 0.220 90 A C 2.163 179.759 177.584 0.021 0.000 1.159 90 A CA 1.226 53.299 52.037 0.059 0.000 0.656 90 A CB -0.476 18.570 19.000 0.077 0.000 0.800 90 A HN 0.482 nan 8.150 nan 0.000 0.453 91 Q N -0.841 118.943 119.800 -0.026 0.000 2.368 91 Q HA -0.170 4.170 4.340 0.001 0.000 0.210 91 Q C 2.288 178.227 176.000 -0.101 0.000 0.982 91 Q CA 0.914 56.697 55.803 -0.034 0.000 0.884 91 Q CB -0.362 28.360 28.738 -0.026 0.000 0.933 91 Q HN 0.753 nan 8.270 nan 0.000 0.460 92 A N 0.130 122.803 122.820 -0.245 0.000 1.940 92 A HA -0.182 4.139 4.320 0.001 0.000 0.219 92 A C 1.562 178.922 177.584 -0.374 0.000 1.176 92 A CA 1.230 53.035 52.037 -0.386 0.000 0.631 92 A CB -0.719 17.890 19.000 -0.652 0.000 0.814 92 A HN 0.396 nan 8.150 nan 0.000 0.446 93 F N -0.756 119.186 119.950 -0.013 0.000 2.558 93 F HA 0.110 4.638 4.527 0.001 0.000 0.298 93 F C 1.901 177.702 175.800 0.002 0.000 1.119 93 F CA 0.508 58.504 58.000 -0.007 0.000 1.451 93 F CB -0.139 38.824 39.000 -0.062 0.000 1.091 93 F HN 0.129 nan 8.300 nan 0.000 0.563 94 I N -0.431 120.203 120.570 0.107 0.000 2.429 94 I HA -0.159 4.011 4.170 0.001 0.000 0.247 94 I C 2.120 178.267 176.117 0.051 0.000 1.099 94 I CA 0.841 62.184 61.300 0.073 0.000 1.422 94 I CB -0.274 37.754 38.000 0.047 0.000 1.112 94 I HN 0.009 nan 8.210 nan 0.000 0.430 95 I N 1.010 121.591 120.570 0.018 0.000 2.226 95 I HA -0.205 3.965 4.170 0.001 0.000 0.245 95 I C 2.224 178.360 176.117 0.032 0.000 1.100 95 I CA 1.679 62.984 61.300 0.009 0.000 1.374 95 I CB -0.586 37.397 38.000 -0.029 0.000 1.057 95 I HN 0.262 nan 8.210 nan 0.000 0.413 96 G N -0.301 108.527 108.800 0.047 0.000 3.233 96 G HA2 -0.069 3.892 3.960 0.001 0.000 0.227 96 G HA3 -0.069 3.892 3.960 0.001 0.000 0.227 96 G C 1.272 176.299 174.900 0.212 0.000 1.175 96 G CA -0.075 45.104 45.100 0.131 0.000 0.781 96 G HN 0.416 nan 8.290 nan 0.000 0.542 97 E N 0.636 120.922 120.200 0.144 0.000 2.070 97 E HA -0.224 4.127 4.350 0.001 0.000 0.197 97 E C 2.119 178.785 176.600 0.110 0.000 1.004 97 E CA 1.300 57.775 56.400 0.124 0.000 0.805 97 E CB -0.085 29.664 29.700 0.082 0.000 0.744 97 E HN 0.403 nan 8.360 nan 0.000 0.451 98 E N 0.098 120.365 120.200 0.110 0.000 2.072 98 E HA -0.195 4.155 4.350 0.001 0.000 0.191 98 E C 1.961 178.631 176.600 0.117 0.000 0.985 98 E CA 1.078 57.534 56.400 0.093 0.000 0.801 98 E CB -0.380 29.373 29.700 0.088 0.000 0.750 98 E HN 0.384 nan 8.360 nan 0.000 0.452 99 F N 1.368 121.330 119.950 0.021 0.000 2.126 99 F HA -0.161 4.366 4.527 0.001 0.000 0.299 99 F C 2.167 177.984 175.800 0.028 0.000 1.096 99 F CA 1.408 59.417 58.000 0.016 0.000 1.255 99 F CB -0.316 38.687 39.000 0.004 0.000 0.997 99 F HN -0.037 nan 8.300 nan 0.000 0.479 100 I N -0.076 120.455 120.570 -0.065 0.000 2.163 100 I HA -0.053 4.117 4.170 0.001 0.000 0.240 100 I C 2.107 178.128 176.117 -0.160 0.000 1.081 100 I CA 1.105 62.302 61.300 -0.172 0.000 1.353 100 I CB -1.225 36.818 38.000 0.071 0.000 1.054 100 I HN 0.482 nan 8.210 nan 0.000 0.407 101 G N 0.443 109.204 108.800 -0.065 0.000 2.536 101 G HA2 -0.301 3.659 3.960 0.001 0.000 0.280 101 G HA3 -0.301 3.659 3.960 0.001 0.000 0.280 101 G C 0.744 175.623 174.900 -0.035 0.000 1.152 101 G CA -0.006 45.063 45.100 -0.052 0.000 0.970 101 G HN 0.533 nan 8.290 nan 0.000 0.549 102 G N 0.345 109.121 108.800 -0.040 0.000 3.434 102 G HA2 0.467 4.427 3.960 0.001 0.000 0.258 102 G HA3 0.467 4.427 3.960 0.001 0.000 0.258 102 G C 0.030 174.917 174.900 -0.022 0.000 1.128 102 G CA 0.948 46.034 45.100 -0.023 0.000 0.792 102 G HN 0.616 nan 8.290 nan 0.000 0.539 103 D N 0.669 121.047 120.400 -0.037 0.000 2.332 103 D HA 0.241 4.881 4.640 0.001 0.000 0.252 103 D C -0.321 175.984 176.300 0.009 0.000 1.050 103 D CA -0.383 53.600 54.000 -0.029 0.000 0.970 103 D CB 1.387 42.143 40.800 -0.074 0.000 1.141 103 D HN -0.046 nan 8.370 nan 0.000 0.485 104 D N -0.085 120.335 120.400 0.033 0.000 2.361 104 D HA 0.182 4.823 4.640 0.001 0.000 0.239 104 D C -0.168 176.197 176.300 0.108 0.000 1.200 104 D CA 0.282 54.332 54.000 0.083 0.000 0.915 104 D CB 1.053 41.906 40.800 0.088 0.000 1.170 104 D HN 0.160 nan 8.370 nan 0.000 0.444 105 C N 0.409 119.820 119.300 0.185 0.000 3.090 105 C HA 0.641 5.102 4.460 0.001 0.000 0.347 105 C C -1.000 174.153 174.990 0.273 0.000 1.147 105 C CA -0.387 58.770 59.018 0.231 0.000 1.305 105 C CB 0.762 28.680 27.740 0.296 0.000 1.692 105 C HN 0.659 nan 8.230 nan 0.000 0.506 106 A N 3.785 126.703 122.820 0.164 0.000 2.312 106 A HA 0.844 5.165 4.320 0.001 0.000 0.328 106 A C -1.154 176.463 177.584 0.055 0.000 1.158 106 A CA -0.452 51.523 52.037 -0.103 0.000 0.821 106 A CB 1.129 19.835 19.000 -0.489 0.000 1.170 106 A HN 1.317 nan 8.150 nan 0.000 0.490 107 L N 2.411 123.689 121.223 0.091 0.000 2.365 107 L HA 0.807 5.148 4.340 0.001 0.000 0.273 107 L C -0.963 175.968 176.870 0.101 0.000 1.000 107 L CA -0.545 54.393 54.840 0.163 0.000 0.819 107 L CB 1.880 44.148 42.059 0.348 0.000 1.284 107 L HN 0.680 nan 8.230 nan 0.000 0.418 108 V N 5.845 125.791 119.914 0.053 0.000 2.789 108 V HA 0.540 4.660 4.120 0.001 0.000 0.311 108 V C -0.656 175.510 176.094 0.120 0.000 1.073 108 V CA -0.726 61.610 62.300 0.061 0.000 0.921 108 V CB 2.169 33.982 31.823 -0.017 0.000 1.009 108 V HN 0.774 nan 8.190 nan 0.000 0.426 109 L N 5.242 126.578 121.223 0.189 0.000 2.417 109 L HA 0.404 4.744 4.340 0.001 0.000 0.268 109 L C 1.798 178.752 176.870 0.141 0.000 1.158 109 L CA 0.426 55.368 54.840 0.170 0.000 0.819 109 L CB 0.834 43.027 42.059 0.223 0.000 1.112 109 L HN 0.827 nan 8.230 nan 0.000 0.458 110 G N 0.587 109.441 108.800 0.091 0.000 2.559 110 G HA2 -0.180 3.781 3.960 0.001 0.000 0.216 110 G HA3 -0.180 3.781 3.960 0.001 0.000 0.216 110 G C 0.663 175.636 174.900 0.122 0.000 1.126 110 G CA 0.516 45.668 45.100 0.087 0.000 0.778 110 G HN 0.864 nan 8.290 nan 0.000 0.543 111 D N -1.013 119.455 120.400 0.113 0.000 2.462 111 D HA 0.036 4.676 4.640 0.001 0.000 0.221 111 D C 0.006 176.335 176.300 0.048 0.000 1.173 111 D CA -0.587 53.459 54.000 0.076 0.000 0.831 111 D CB -0.693 40.134 40.800 0.045 0.000 1.001 111 D HN 0.076 nan 8.370 nan 0.000 0.499 112 N N 0.875 119.651 118.700 0.127 0.000 2.434 112 N HA 0.324 5.064 4.740 0.001 0.000 0.272 112 N C -0.615 174.952 175.510 0.094 0.000 1.040 112 N CA -0.341 52.779 53.050 0.117 0.000 0.956 112 N CB 1.595 40.285 38.487 0.338 0.000 1.108 112 N HN 0.101 nan 8.380 nan 0.000 0.481 113 I N 3.673 124.156 120.570 -0.144 0.000 2.410 113 I HA 0.350 4.521 4.170 0.001 0.000 0.286 113 I C -1.021 175.031 176.117 -0.108 0.000 1.009 113 I CA -0.567 60.715 61.300 -0.030 0.000 1.111 113 I CB 0.832 38.719 38.000 -0.188 0.000 1.262 113 I HN 0.269 nan 8.210 nan 0.000 0.443 114 F N 6.136 126.199 119.950 0.190 0.000 2.508 114 F HA 0.551 5.078 4.527 0.000 0.000 0.325 114 F C -0.500 175.470 175.800 0.284 0.000 1.090 114 F CA -0.825 57.275 58.000 0.166 0.000 0.945 114 F CB 1.727 40.732 39.000 0.009 0.000 1.156 114 F HN 0.302 nan 8.300 nan 0.000 0.463 115 Y N 1.157 121.673 120.300 0.359 0.000 2.442 115 Y HA 0.732 5.282 4.550 0.001 0.000 0.330 115 Y C -0.711 175.444 175.900 0.425 0.000 1.100 115 Y CA -0.923 57.392 58.100 0.359 0.000 1.034 115 Y CB 2.035 40.712 38.460 0.362 0.000 1.285 115 Y HN 0.833 nan 8.280 nan 0.000 0.440 116 G N 2.906 111.477 108.800 -0.382 0.000 2.340 116 G HA2 0.228 4.188 3.960 0.001 0.000 0.300 116 G HA3 0.228 4.188 3.960 0.001 0.000 0.300 116 G C -2.262 172.510 174.900 -0.212 0.000 1.488 116 G CA -1.154 43.702 45.100 -0.406 0.000 0.878 116 G HN 1.027 nan 8.290 nan 0.000 0.618 117 H N 0.703 119.550 119.070 -0.372 0.000 2.964 117 H HA 0.415 4.971 4.556 0.001 0.000 0.328 117 H C 0.861 176.168 175.328 -0.035 0.000 1.030 117 H CA 1.853 57.788 56.048 -0.188 0.000 1.445 117 H CB 0.744 30.390 29.762 -0.193 0.000 1.449 117 H HN 0.644 nan 8.280 nan 0.000 0.581 118 D N 2.968 123.053 120.400 -0.526 0.000 3.090 118 D HA -0.246 4.394 4.640 0.001 0.000 0.215 118 D C 1.470 177.746 176.300 -0.040 0.000 1.140 118 D CA 0.917 54.689 54.000 -0.379 0.000 0.937 118 D CB -1.059 39.434 40.800 -0.512 0.000 1.108 118 D HN 0.665 nan 8.370 nan 0.000 0.420 119 L N -0.118 121.143 121.223 0.063 0.000 2.012 119 L HA -0.123 4.217 4.340 0.001 0.000 0.210 119 L C -0.717 176.104 176.870 -0.082 0.000 1.073 119 L CA 1.972 56.814 54.840 0.003 0.000 0.748 119 L CB -0.886 41.179 42.059 0.010 0.000 0.891 119 L HN 0.104 nan 8.230 nan 0.000 0.431 120 P HA -0.214 nan 4.420 nan 0.000 0.218 120 P C 1.256 178.515 177.300 -0.068 0.000 1.148 120 P CA 1.486 64.549 63.100 -0.061 0.000 0.822 120 P CB -0.024 31.651 31.700 -0.043 0.000 0.784 121 K N -0.469 119.890 120.400 -0.069 0.000 2.167 121 K HA -0.065 4.255 4.320 0.001 0.000 0.203 121 K C 1.849 178.419 176.600 -0.050 0.000 1.052 121 K CA 0.597 56.847 56.287 -0.062 0.000 0.956 121 K CB -0.625 31.837 32.500 -0.064 0.000 0.735 121 K HN -0.072 nan 8.250 nan 0.000 0.451 122 L N 1.130 122.330 121.223 -0.038 0.000 2.265 122 L HA -0.051 4.289 4.340 0.001 0.000 0.215 122 L C 1.759 178.661 176.870 0.054 0.000 1.117 122 L CA 1.577 56.420 54.840 0.004 0.000 0.782 122 L CB -0.125 41.909 42.059 -0.041 0.000 0.914 122 L HN 0.318 nan 8.230 nan 0.000 0.441 123 M N -2.357 117.212 119.600 -0.052 0.000 2.738 123 M HA 0.003 4.484 4.480 0.001 0.000 0.256 123 M C 1.913 178.071 176.300 -0.237 0.000 1.253 123 M CA 0.429 55.657 55.300 -0.121 0.000 1.223 123 M CB -0.206 32.295 32.600 -0.165 0.000 1.263 123 M HN -0.070 nan 8.290 nan 0.000 0.521 124 E N 1.361 121.468 120.200 -0.155 0.000 2.233 124 E HA -0.248 4.103 4.350 0.001 0.000 0.210 124 E C 1.769 178.272 176.600 -0.161 0.000 1.046 124 E CA 2.179 58.498 56.400 -0.136 0.000 0.844 124 E CB -0.200 29.453 29.700 -0.079 0.000 0.741 124 E HN 0.483 nan 8.360 nan 0.000 0.465 125 A N 0.213 122.940 122.820 -0.155 0.000 1.877 125 A HA -0.086 4.234 4.320 0.001 0.000 0.216 125 A C 2.409 179.856 177.584 -0.230 0.000 1.186 125 A CA 2.180 54.122 52.037 -0.158 0.000 0.620 125 A CB -0.988 17.933 19.000 -0.131 0.000 0.822 125 A HN 0.361 nan 8.150 nan 0.000 0.443 126 A N -0.641 121.975 122.820 -0.341 0.000 1.972 126 A HA -0.002 4.318 4.320 0.001 0.000 0.219 126 A C 2.163 179.459 177.584 -0.480 0.000 1.169 126 A CA 1.727 53.487 52.037 -0.462 0.000 0.635 126 A CB -0.877 17.719 19.000 -0.673 0.000 0.810 126 A HN 0.415 nan 8.150 nan 0.000 0.446 127 V N 0.903 120.509 119.914 -0.514 0.000 2.594 127 V HA -0.193 3.928 4.120 0.001 0.000 0.253 127 V C 1.631 177.649 176.094 -0.126 0.000 1.069 127 V CA 1.951 64.088 62.300 -0.271 0.000 1.082 127 V CB -0.790 30.930 31.823 -0.171 0.000 0.680 127 V HN 0.560 nan 8.190 nan 0.000 0.469 128 N N -0.329 118.292 118.700 -0.132 0.000 2.336 128 N HA 0.036 4.777 4.740 0.001 0.000 0.189 128 N C 0.731 176.197 175.510 -0.072 0.000 1.113 128 N CA 0.183 53.184 53.050 -0.081 0.000 0.858 128 N CB 0.002 38.444 38.487 -0.075 0.000 0.970 128 N HN 0.475 nan 8.380 nan 0.000 0.471 129 K N 1.251 121.595 120.400 -0.092 0.000 2.412 129 K HA 0.000 4.320 4.320 0.001 0.000 0.281 129 K C 0.360 176.938 176.600 -0.037 0.000 1.027 129 K CA 0.173 56.416 56.287 -0.072 0.000 0.989 129 K CB 0.731 33.172 32.500 -0.098 0.000 0.935 129 K HN -0.033 nan 8.250 nan 0.000 0.475 130 E N 0.944 121.130 120.200 -0.024 0.000 2.158 130 E HA -0.070 4.280 4.350 0.001 0.000 0.191 130 E C -0.134 176.472 176.600 0.011 0.000 0.982 130 E CA 0.707 57.104 56.400 -0.006 0.000 0.823 130 E CB 0.325 30.021 29.700 -0.005 0.000 0.766 130 E HN 0.645 nan 8.360 nan 0.000 0.468 131 S N -1.512 114.196 115.700 0.014 0.000 2.579 131 S HA 0.763 5.233 4.470 0.001 0.000 0.272 131 S C 0.257 174.887 174.600 0.050 0.000 1.141 131 S CA -0.667 57.561 58.200 0.046 0.000 0.843 131 S CB 1.923 65.152 63.200 0.047 0.000 1.122 131 S HN 0.388 nan 8.310 nan 0.000 0.468 132 G N 0.348 109.223 108.800 0.124 0.000 2.512 132 G HA2 0.452 4.412 3.960 0.001 0.000 0.210 132 G HA3 0.452 4.412 3.960 0.001 0.000 0.210 132 G C -0.337 174.453 174.900 -0.184 0.000 1.295 132 G CA -0.169 44.998 45.100 0.110 0.000 0.934 132 G HN 2.175 nan 8.290 nan 0.000 0.554 133 A N -1.765 120.824 122.820 -0.384 0.000 2.587 133 A HA 0.955 5.276 4.320 0.001 0.000 0.293 133 A C -0.329 177.052 177.584 -0.340 0.000 1.087 133 A CA 0.666 52.379 52.037 -0.541 0.000 0.692 133 A CB 1.887 20.275 19.000 -1.020 0.000 1.291 133 A HN 1.722 nan 8.150 nan 0.000 0.407 134 T N 0.951 115.316 114.554 -0.315 0.000 2.886 134 T HA 0.664 5.015 4.350 0.001 0.000 0.292 134 T C -0.348 174.182 174.700 -0.283 0.000 1.012 134 T CA -0.234 61.677 62.100 -0.314 0.000 0.982 134 T CB 1.292 69.947 68.868 -0.355 0.000 1.018 134 T HN 1.679 nan 8.240 nan 0.000 0.451 135 V N -0.149 119.559 119.914 -0.343 0.000 3.126 135 V HA 0.917 5.037 4.120 0.001 0.000 0.314 135 V C -1.692 174.126 176.094 -0.460 0.000 1.138 135 V CA -1.249 60.930 62.300 -0.202 0.000 1.034 135 V CB 1.762 33.593 31.823 0.013 0.000 1.075 135 V HN 0.697 nan 8.190 nan 0.000 0.442 136 F N 0.878 120.742 119.950 -0.143 0.000 2.507 136 F HA 0.894 5.422 4.527 0.001 0.000 0.325 136 F C 0.475 176.216 175.800 -0.099 0.000 1.116 136 F CA -0.489 57.434 58.000 -0.128 0.000 0.930 136 F CB 1.953 40.833 39.000 -0.199 0.000 1.146 136 F HN 0.897 nan 8.300 nan 0.000 0.447 137 A N 3.016 125.935 122.820 0.165 0.000 2.318 137 A HA 0.724 5.045 4.320 0.001 0.000 0.324 137 A C -2.092 175.715 177.584 0.371 0.000 1.170 137 A CA -0.614 51.563 52.037 0.235 0.000 0.810 137 A CB 0.736 19.927 19.000 0.318 0.000 1.198 137 A HN 0.721 nan 8.150 nan 0.000 0.484 138 Y N 2.186 122.594 120.300 0.180 0.000 2.406 138 Y HA 0.341 4.891 4.550 0.001 0.000 0.340 138 Y C -0.124 175.895 175.900 0.199 0.000 0.975 138 Y CA -0.697 57.519 58.100 0.193 0.000 1.056 138 Y CB 1.310 39.776 38.460 0.011 0.000 1.210 138 Y HN 0.803 nan 8.280 nan 0.000 0.448 139 H N 5.994 124.889 119.070 -0.292 0.000 2.899 139 H HA 0.490 5.047 4.556 0.001 0.000 0.303 139 H C -0.777 174.364 175.328 -0.312 0.000 1.042 139 H CA 0.525 56.283 56.048 -0.484 0.000 1.479 139 H CB 0.437 29.876 29.762 -0.537 0.000 1.493 139 H HN 0.626 nan 8.280 nan 0.000 0.534 140 V N 2.689 122.439 119.914 -0.274 0.000 3.113 140 V HA 0.282 4.402 4.120 0.001 0.000 0.316 140 V C 0.854 176.884 176.094 -0.107 0.000 1.125 140 V CA -1.091 61.197 62.300 -0.021 0.000 1.026 140 V CB 1.958 33.865 31.823 0.139 0.000 1.080 140 V HN 0.629 nan 8.190 nan 0.000 0.444 141 N N 0.979 119.697 118.700 0.030 0.000 2.376 141 N HA -0.007 4.733 4.740 0.001 0.000 0.177 141 N C 0.238 175.765 175.510 0.028 0.000 1.024 141 N CA 1.312 54.378 53.050 0.028 0.000 0.893 141 N CB -0.043 38.475 38.487 0.053 0.000 0.980 141 N HN 0.987 nan 8.380 nan 0.000 0.439 142 D N -0.725 119.725 120.400 0.083 0.000 2.634 142 D HA 0.240 4.881 4.640 0.001 0.000 0.318 142 D C -2.125 174.277 176.300 0.169 0.000 1.226 142 D CA -1.680 52.376 54.000 0.093 0.000 0.899 142 D CB 0.922 41.766 40.800 0.074 0.000 1.025 142 D HN 0.095 nan 8.370 nan 0.000 0.501 143 P HA -0.193 nan 4.420 nan 0.000 0.221 143 P C 1.405 178.809 177.300 0.173 0.000 1.145 143 P CA 1.122 64.345 63.100 0.205 0.000 0.795 143 P CB 0.262 32.010 31.700 0.079 0.000 0.775 144 E N 1.045 121.289 120.200 0.074 0.000 2.333 144 E HA -0.187 4.164 4.350 0.001 0.000 0.198 144 E C 1.475 178.048 176.600 -0.045 0.000 1.007 144 E CA 0.941 57.354 56.400 0.022 0.000 0.845 144 E CB -0.722 28.980 29.700 0.003 0.000 0.766 144 E HN 0.311 nan 8.360 nan 0.000 0.507 145 R N -0.490 119.916 120.500 -0.157 0.000 2.313 145 R HA 0.160 4.500 4.340 0.001 0.000 0.199 145 R C -0.054 175.880 176.300 -0.611 0.000 0.958 145 R CA 0.262 56.090 56.100 -0.454 0.000 1.047 145 R CB 0.086 29.929 30.300 -0.761 0.000 0.955 145 R HN 0.202 nan 8.270 nan 0.000 0.481 146 Y N -1.522 118.840 120.300 0.104 0.000 2.669 146 Y HA 0.394 4.944 4.550 0.000 0.000 0.335 146 Y C 0.782 176.762 175.900 0.134 0.000 1.116 146 Y CA -1.366 56.827 58.100 0.155 0.000 1.081 146 Y CB 1.002 39.600 38.460 0.230 0.000 1.297 146 Y HN -0.103 nan 8.280 nan 0.000 0.484 147 G N 0.709 109.720 108.800 0.350 0.000 2.340 147 G HA2 0.410 4.370 3.960 0.001 0.000 0.245 147 G HA3 0.410 4.370 3.960 0.001 0.000 0.245 147 G C -1.160 173.874 174.900 0.224 0.000 1.294 147 G CA -0.145 45.099 45.100 0.241 0.000 0.896 147 G HN 0.332 nan 8.290 nan 0.000 0.522 148 V N 3.264 123.269 119.914 0.153 0.000 2.409 148 V HA 0.376 4.497 4.120 0.001 0.000 0.291 148 V C 0.067 176.190 176.094 0.049 0.000 1.020 148 V CA -0.885 61.489 62.300 0.123 0.000 0.848 148 V CB 1.517 33.407 31.823 0.111 0.000 0.990 148 V HN 0.596 nan 8.190 nan 0.000 0.430 149 V N 5.098 125.016 119.914 0.008 0.000 2.394 149 V HA 0.520 4.640 4.120 0.001 0.000 0.282 149 V C -0.004 175.906 176.094 -0.306 0.000 1.031 149 V CA -0.115 62.069 62.300 -0.194 0.000 0.881 149 V CB 1.525 33.152 31.823 -0.326 0.000 0.982 149 V HN 1.029 nan 8.190 nan 0.000 0.451 150 E N 5.621 125.638 120.200 -0.304 0.000 2.191 150 E HA 0.457 4.807 4.350 0.001 0.000 0.278 150 E C -1.641 174.759 176.600 -0.333 0.000 0.972 150 E CA -0.540 55.748 56.400 -0.188 0.000 0.804 150 E CB 1.321 30.992 29.700 -0.048 0.000 1.110 150 E HN 0.637 nan 8.360 nan 0.000 0.394 151 F N 2.183 122.146 119.950 0.021 0.000 2.538 151 F HA 0.211 4.738 4.527 0.000 0.000 0.325 151 F C 0.596 176.398 175.800 0.005 0.000 1.066 151 F CA -0.853 57.139 58.000 -0.013 0.000 0.946 151 F CB 1.251 40.211 39.000 -0.067 0.000 1.199 151 F HN 0.504 nan 8.300 nan 0.000 0.473 152 D N 0.535 121.052 120.400 0.195 0.000 2.478 152 D HA 0.172 4.812 4.640 0.001 0.000 0.274 152 D C 0.590 176.947 176.300 0.095 0.000 1.234 152 D CA -0.446 53.623 54.000 0.115 0.000 1.069 152 D CB 0.471 41.315 40.800 0.073 0.000 1.113 152 D HN 0.511 nan 8.370 nan 0.000 0.571 153 K N -0.866 119.569 120.400 0.059 0.000 2.147 153 K HA -0.066 4.255 4.320 0.001 0.000 0.205 153 K C 1.174 177.784 176.600 0.017 0.000 1.049 153 K CA 0.849 57.158 56.287 0.037 0.000 0.936 153 K CB -0.317 32.201 32.500 0.029 0.000 0.722 153 K HN 0.280 nan 8.250 nan 0.000 0.446 154 N N 0.161 118.873 118.700 0.019 0.000 2.467 154 N HA -0.018 4.722 4.740 0.001 0.000 0.184 154 N C 0.932 176.430 175.510 -0.019 0.000 1.106 154 N CA 1.053 54.103 53.050 0.001 0.000 0.892 154 N CB 0.831 39.322 38.487 0.008 0.000 0.969 154 N HN 0.468 nan 8.380 nan 0.000 0.454 155 G N -0.191 108.603 108.800 -0.011 0.000 2.131 155 G HA2 -0.233 3.727 3.960 0.001 0.000 0.223 155 G HA3 -0.233 3.727 3.960 0.001 0.000 0.223 155 G C -0.005 174.934 174.900 0.064 0.000 0.990 155 G CA 0.171 45.218 45.100 -0.088 0.000 0.671 155 G HN 0.290 nan 8.290 nan 0.000 0.521 156 T N 1.286 115.927 114.554 0.145 0.000 2.845 156 T HA 0.647 4.997 4.350 0.001 0.000 0.288 156 T C 0.773 175.620 174.700 0.245 0.000 0.980 156 T CA 0.517 62.721 62.100 0.172 0.000 1.071 156 T CB 1.530 70.445 68.868 0.078 0.000 0.941 156 T HN 1.333 nan 8.240 nan 0.000 0.487 157 A N 2.985 125.917 122.820 0.187 0.000 2.488 157 A HA 0.440 4.760 4.320 0.001 0.000 0.249 157 A C 1.147 178.699 177.584 -0.053 0.000 1.083 157 A CA -0.274 51.712 52.037 -0.086 0.000 0.768 157 A CB -0.467 18.438 19.000 -0.158 0.000 1.017 157 A HN 0.995 nan 8.150 nan 0.000 0.496 158 I N -0.385 120.131 120.570 -0.091 0.000 4.592 158 I HA 0.368 4.539 4.170 0.001 0.000 0.329 158 I C 0.412 176.501 176.117 -0.046 0.000 1.309 158 I CA 0.336 61.613 61.300 -0.038 0.000 1.243 158 I CB 0.410 38.408 38.000 -0.004 0.000 1.241 158 I HN 0.480 nan 8.210 nan 0.000 0.434 159 S N 1.142 116.790 115.700 -0.085 0.000 2.533 159 S HA 0.747 5.217 4.470 0.001 0.000 0.271 159 S C -1.462 173.097 174.600 -0.069 0.000 1.143 159 S CA -0.543 57.625 58.200 -0.054 0.000 0.891 159 S CB 1.820 65.001 63.200 -0.033 0.000 1.105 159 S HN 0.261 nan 8.310 nan 0.000 0.468 160 L N 2.993 124.201 121.223 -0.025 0.000 2.408 160 L HA 0.705 5.046 4.340 0.001 0.000 0.268 160 L C -0.656 176.228 176.870 0.022 0.000 0.986 160 L CA -0.487 54.351 54.840 -0.003 0.000 0.820 160 L CB 2.188 44.261 42.059 0.022 0.000 1.303 160 L HN 0.718 nan 8.230 nan 0.000 0.411 161 E N 1.567 121.791 120.200 0.040 0.000 2.308 161 E HA 0.254 4.604 4.350 0.001 0.000 0.275 161 E C -1.550 175.092 176.600 0.069 0.000 0.890 161 E CA -0.848 55.580 56.400 0.047 0.000 0.754 161 E CB 3.209 32.932 29.700 0.039 0.000 1.207 161 E HN 0.391 nan 8.360 nan 0.000 0.426 162 E N 2.634 122.873 120.200 0.065 0.000 2.130 162 E HA 0.112 4.462 4.350 0.001 0.000 0.284 162 E C -1.033 175.604 176.600 0.061 0.000 1.018 162 E CA -0.184 56.263 56.400 0.079 0.000 0.817 162 E CB 0.277 30.022 29.700 0.075 0.000 1.078 162 E HN 0.409 nan 8.360 nan 0.000 0.396 163 K N 3.654 124.095 120.400 0.069 0.000 3.419 163 K HA -0.130 4.190 4.320 0.001 0.000 0.272 163 K C -2.262 174.355 176.600 0.028 0.000 0.973 163 K CA 0.567 56.876 56.287 0.036 0.000 0.749 163 K CB -1.267 31.238 32.500 0.009 0.000 1.403 163 K HN 0.551 nan 8.250 nan 0.000 0.456 164 P HA -0.005 nan 4.420 nan 0.000 0.276 164 P C 0.957 178.271 177.300 0.022 0.000 1.230 164 P CA -0.154 62.965 63.100 0.031 0.000 0.776 164 P CB 0.761 32.484 31.700 0.039 0.000 0.888 165 L N 1.310 122.543 121.223 0.016 0.000 2.201 165 L HA -0.033 4.307 4.340 0.001 0.000 0.212 165 L C 1.067 177.946 176.870 0.015 0.000 1.105 165 L CA 1.464 56.312 54.840 0.012 0.000 0.775 165 L CB -0.414 41.650 42.059 0.009 0.000 0.913 165 L HN 0.435 nan 8.230 nan 0.000 0.440 166 E N 0.743 120.954 120.200 0.020 0.000 2.916 166 E HA 0.265 4.615 4.350 0.001 0.000 0.217 166 E C -2.247 174.371 176.600 0.029 0.000 1.100 166 E CA -1.787 54.626 56.400 0.022 0.000 0.891 166 E CB 0.886 30.598 29.700 0.020 0.000 1.311 166 E HN 0.096 nan 8.360 nan 0.000 0.421 167 P HA -0.019 nan 4.420 nan 0.000 0.265 167 P C 0.157 177.483 177.300 0.045 0.000 1.193 167 P CA 0.141 63.266 63.100 0.042 0.000 0.765 167 P CB 0.708 32.433 31.700 0.043 0.000 0.823 168 K N 0.574 121.005 120.400 0.051 0.000 2.444 168 K HA 0.139 4.460 4.320 0.001 0.000 0.193 168 K C 0.728 177.381 176.600 0.088 0.000 1.024 168 K CA 0.200 56.522 56.287 0.059 0.000 1.077 168 K CB 0.085 32.614 32.500 0.049 0.000 0.833 168 K HN 0.610 nan 8.250 nan 0.000 0.517 169 S N -1.087 114.670 115.700 0.095 0.000 2.655 169 S HA 0.233 4.703 4.470 0.001 0.000 0.266 169 S C -0.805 173.821 174.600 0.044 0.000 1.149 169 S CA -1.070 57.215 58.200 0.143 0.000 0.818 169 S CB 0.717 64.097 63.200 0.301 0.000 1.130 169 S HN 0.006 nan 8.310 nan 0.000 0.476 170 N N -0.072 118.570 118.700 -0.096 0.000 2.235 170 N HA 0.185 4.925 4.740 0.001 0.000 0.209 170 N C -1.249 173.953 175.510 -0.514 0.000 1.122 170 N CA 0.195 53.001 53.050 -0.407 0.000 0.845 170 N CB 0.001 37.999 38.487 -0.814 0.000 1.004 170 N HN 0.548 nan 8.380 nan 0.000 0.499 171 Y N 1.301 121.612 120.300 0.019 0.000 2.425 171 Y HA 0.420 4.970 4.550 0.001 0.000 0.347 171 Y C 0.649 176.607 175.900 0.096 0.000 0.976 171 Y CA -0.830 57.331 58.100 0.102 0.000 1.190 171 Y CB 0.813 39.432 38.460 0.266 0.000 1.136 171 Y HN -0.054 nan 8.280 nan 0.000 0.517 172 A N 3.283 126.216 122.820 0.187 0.000 2.310 172 A HA 0.648 4.968 4.320 0.001 0.000 0.299 172 A C -0.624 177.002 177.584 0.070 0.000 1.147 172 A CA -0.683 51.443 52.037 0.148 0.000 0.818 172 A CB 0.459 19.488 19.000 0.049 0.000 1.096 172 A HN 0.534 nan 8.150 nan 0.000 0.495 173 V N 2.833 122.799 119.914 0.086 0.000 2.461 173 V HA 0.369 4.489 4.120 0.001 0.000 0.275 173 V C 1.066 177.091 176.094 -0.114 0.000 1.047 173 V CA 0.047 62.365 62.300 0.030 0.000 0.955 173 V CB 0.722 32.626 31.823 0.134 0.000 0.988 173 V HN 1.094 nan 8.190 nan 0.000 0.471 174 T N 1.634 115.966 114.554 -0.369 0.000 2.788 174 T HA 0.388 4.738 4.350 0.001 0.000 0.280 174 T C 1.065 175.542 174.700 -0.371 0.000 0.984 174 T CA 0.033 61.707 62.100 -0.710 0.000 0.972 174 T CB 1.332 69.550 68.868 -1.082 0.000 1.039 174 T HN 0.825 nan 8.240 nan 0.000 0.530 175 G N 0.228 108.968 108.800 -0.101 0.000 3.452 175 G HA2 0.419 4.379 3.960 0.001 0.000 0.258 175 G HA3 0.419 4.379 3.960 0.001 0.000 0.258 175 G C -0.420 174.310 174.900 -0.283 0.000 1.305 175 G CA -0.280 44.784 45.100 -0.060 0.000 1.514 175 G HN 0.640 nan 8.290 nan 0.000 0.593 176 L N 0.340 121.155 121.223 -0.680 0.000 2.409 176 L HA 0.741 5.082 4.340 0.001 0.000 0.272 176 L C -1.745 174.739 176.870 -0.642 0.000 0.980 176 L CA -1.739 52.752 54.840 -0.582 0.000 0.826 176 L CB 1.271 42.864 42.059 -0.777 0.000 1.268 176 L HN 0.153 nan 8.230 nan 0.000 0.407 177 Y N 4.331 124.513 120.300 -0.197 0.000 2.492 177 Y HA 0.672 5.223 4.550 0.000 0.000 0.346 177 Y C -1.080 174.488 175.900 -0.553 0.000 0.997 177 Y CA -0.743 57.205 58.100 -0.254 0.000 1.025 177 Y CB 1.963 40.318 38.460 -0.175 0.000 1.263 177 Y HN 0.386 nan 8.280 nan 0.000 0.454 178 F N 2.015 121.761 119.950 -0.340 0.000 2.529 178 F HA 0.618 5.146 4.527 0.000 0.000 0.320 178 F C -0.967 174.491 175.800 -0.569 0.000 1.118 178 F CA -1.182 56.648 58.000 -0.283 0.000 0.915 178 F CB 1.394 40.321 39.000 -0.123 0.000 1.161 178 F HN 0.372 nan 8.300 nan 0.000 0.445 179 Y N 0.832 121.202 120.300 0.116 0.000 2.545 179 Y HA 0.350 4.900 4.550 0.000 0.000 0.348 179 Y C -0.165 175.741 175.900 0.011 0.000 1.002 179 Y CA -1.310 56.759 58.100 -0.050 0.000 1.039 179 Y CB 1.611 39.991 38.460 -0.133 0.000 1.271 179 Y HN 0.603 nan 8.280 nan 0.000 0.467 180 D N -0.752 119.765 120.400 0.195 0.000 2.478 180 D HA -0.014 4.627 4.640 0.001 0.000 0.274 180 D C 0.513 176.893 176.300 0.133 0.000 1.234 180 D CA -0.406 53.683 54.000 0.149 0.000 1.069 180 D CB 0.278 41.157 40.800 0.132 0.000 1.113 180 D HN 0.587 nan 8.370 nan 0.000 0.571 181 N N -0.899 117.849 118.700 0.079 0.000 2.520 181 N HA -0.135 4.606 4.740 0.001 0.000 0.185 181 N C 0.166 175.680 175.510 0.008 0.000 1.068 181 N CA 0.343 53.415 53.050 0.036 0.000 0.911 181 N CB 0.027 38.526 38.487 0.019 0.000 0.961 181 N HN 0.293 nan 8.380 nan 0.000 0.446 182 D N 0.351 120.769 120.400 0.030 0.000 2.348 182 D HA -0.085 4.556 4.640 0.001 0.000 0.216 182 D C 1.792 178.021 176.300 -0.118 0.000 0.970 182 D CA 0.166 54.142 54.000 -0.040 0.000 0.889 182 D CB 0.068 40.830 40.800 -0.062 0.000 0.912 182 D HN 0.086 nan 8.370 nan 0.000 0.524 183 V N 0.320 120.152 119.914 -0.137 0.000 2.490 183 V HA -0.209 3.911 4.120 0.001 0.000 0.250 183 V C 2.224 178.098 176.094 -0.367 0.000 1.061 183 V CA 1.156 63.217 62.300 -0.399 0.000 1.064 183 V CB -0.083 31.185 31.823 -0.926 0.000 0.670 183 V HN 0.006 nan 8.190 nan 0.000 0.461 184 V N -0.043 119.752 119.914 -0.199 0.000 2.295 184 V HA -0.290 3.831 4.120 0.001 0.000 0.246 184 V C 2.466 178.526 176.094 -0.058 0.000 1.049 184 V CA 2.431 64.692 62.300 -0.065 0.000 1.024 184 V CB -0.797 31.031 31.823 0.008 0.000 0.648 184 V HN 0.638 nan 8.190 nan 0.000 0.447 185 Q N -0.169 119.586 119.800 -0.075 0.000 2.084 185 Q HA -0.190 4.151 4.340 0.001 0.000 0.202 185 Q C 2.101 178.048 176.000 -0.088 0.000 0.978 185 Q CA 2.069 57.832 55.803 -0.068 0.000 0.844 185 Q CB -0.414 28.281 28.738 -0.071 0.000 0.898 185 Q HN 0.608 nan 8.270 nan 0.000 0.426 186 M N -0.749 118.767 119.600 -0.139 0.000 2.108 186 M HA -0.208 4.272 4.480 0.001 0.000 0.261 186 M C 2.156 178.396 176.300 -0.100 0.000 1.066 186 M CA 1.742 56.952 55.300 -0.151 0.000 1.107 186 M CB -0.483 31.977 32.600 -0.234 0.000 1.356 186 M HN 0.350 nan 8.290 nan 0.000 0.406 187 A N 0.430 123.198 122.820 -0.088 0.000 1.898 187 A HA -0.143 4.177 4.320 0.001 0.000 0.216 187 A C 2.069 179.653 177.584 0.000 0.000 1.181 187 A CA 1.571 53.601 52.037 -0.011 0.000 0.620 187 A CB -0.486 18.565 19.000 0.084 0.000 0.819 187 A HN 0.422 nan 8.150 nan 0.000 0.442 188 K N -0.029 120.367 120.400 -0.006 0.000 2.211 188 K HA -0.102 4.218 4.320 0.001 0.000 0.204 188 K C 0.929 177.522 176.600 -0.012 0.000 1.047 188 K CA 1.345 57.630 56.287 -0.003 0.000 0.935 188 K CB -0.121 32.377 32.500 -0.004 0.000 0.728 188 K HN 0.370 nan 8.250 nan 0.000 0.452 189 N N 0.270 118.954 118.700 -0.026 0.000 2.412 189 N HA 0.051 4.791 4.740 0.001 0.000 0.184 189 N C 0.154 175.650 175.510 -0.022 0.000 1.101 189 N CA 0.308 53.341 53.050 -0.027 0.000 0.881 189 N CB 0.202 38.665 38.487 -0.041 0.000 0.969 189 N HN 0.093 nan 8.380 nan 0.000 0.459 190 L N 0.914 122.126 121.223 -0.018 0.000 2.436 190 L HA 0.162 4.502 4.340 0.001 0.000 0.265 190 L C 0.401 177.268 176.870 -0.005 0.000 1.168 190 L CA -0.045 54.788 54.840 -0.012 0.000 0.815 190 L CB 0.563 42.619 42.059 -0.005 0.000 1.109 190 L HN -0.180 nan 8.230 nan 0.000 0.462 191 K N 1.977 122.376 120.400 -0.003 0.000 2.259 191 K HA 0.502 4.822 4.320 0.001 0.000 0.249 191 K C -2.343 174.259 176.600 0.003 0.000 0.942 191 K CA -2.259 54.027 56.287 -0.000 0.000 0.816 191 K CB 1.189 33.688 32.500 -0.002 0.000 1.155 191 K HN 0.178 nan 8.250 nan 0.000 0.428 192 P HA -0.024 nan 4.420 nan 0.000 0.266 192 P C 0.064 177.368 177.300 0.008 0.000 1.193 192 P CA 0.090 63.195 63.100 0.007 0.000 0.770 192 P CB 0.396 32.100 31.700 0.007 0.000 0.836 193 S N 1.263 116.970 115.700 0.011 0.000 2.640 193 S HA 0.360 4.831 4.470 0.001 0.000 0.262 193 S C 1.425 176.031 174.600 0.009 0.000 1.232 193 S CA 0.011 58.218 58.200 0.012 0.000 0.988 193 S CB -0.001 63.209 63.200 0.017 0.000 1.034 193 S HN 0.452 nan 8.310 nan 0.000 0.569 194 A N 0.113 122.938 122.820 0.009 0.000 2.172 194 A HA 0.026 4.347 4.320 0.001 0.000 0.216 194 A C 2.167 179.755 177.584 0.007 0.000 1.154 194 A CA 0.676 52.717 52.037 0.007 0.000 0.701 194 A CB -0.646 18.358 19.000 0.007 0.000 0.789 194 A HN 0.795 nan 8.150 nan 0.000 0.465 195 R N -1.360 119.145 120.500 0.009 0.000 2.297 195 R HA 0.188 4.528 4.340 0.001 0.000 0.197 195 R C 1.198 177.502 176.300 0.008 0.000 0.943 195 R CA 0.523 56.627 56.100 0.008 0.000 1.038 195 R CB -0.029 30.277 30.300 0.012 0.000 0.957 195 R HN 0.642 nan 8.270 nan 0.000 0.484 196 G N 1.592 110.396 108.800 0.008 0.000 2.136 196 G HA2 -0.268 3.692 3.960 0.001 0.000 0.242 196 G HA3 -0.268 3.692 3.960 0.001 0.000 0.242 196 G C -0.304 174.601 174.900 0.009 0.000 0.989 196 G CA -0.060 45.044 45.100 0.007 0.000 0.682 196 G HN 0.385 nan 8.290 nan 0.000 0.522 197 E N -0.849 119.358 120.200 0.012 0.000 2.288 197 E HA 0.583 4.933 4.350 0.001 0.000 0.268 197 E C 0.039 176.649 176.600 0.016 0.000 0.885 197 E CA -1.045 55.364 56.400 0.015 0.000 0.767 197 E CB 1.625 31.337 29.700 0.020 0.000 1.220 197 E HN 0.190 nan 8.360 nan 0.000 0.427 198 L N 3.182 124.414 121.223 0.015 0.000 2.385 198 L HA 0.149 4.489 4.340 0.001 0.000 0.281 198 L C 0.208 177.091 176.870 0.022 0.000 1.106 198 L CA -0.088 54.762 54.840 0.016 0.000 0.856 198 L CB 0.046 42.114 42.059 0.015 0.000 1.186 198 L HN 0.281 nan 8.230 nan 0.000 0.453 199 E N 2.768 122.983 120.200 0.025 0.000 2.249 199 E HA 0.093 4.443 4.350 0.001 0.000 0.280 199 E C 0.748 177.367 176.600 0.032 0.000 1.016 199 E CA -0.428 55.992 56.400 0.034 0.000 0.830 199 E CB 2.496 32.219 29.700 0.039 0.000 1.081 199 E HN 0.452 nan 8.360 nan 0.000 0.395 200 I N 2.540 123.127 120.570 0.028 0.000 2.439 200 I HA -0.222 3.948 4.170 0.001 0.000 0.251 200 I C 1.828 177.967 176.117 0.037 0.000 1.139 200 I CA 1.534 62.827 61.300 -0.011 0.000 1.438 200 I CB -0.049 37.848 38.000 -0.171 0.000 1.085 200 I HN 0.458 nan 8.210 nan 0.000 0.427 201 T N 0.314 114.913 114.554 0.075 0.000 2.759 201 T HA -0.180 4.171 4.350 0.001 0.000 0.269 201 T C 1.537 176.282 174.700 0.076 0.000 1.042 201 T CA 1.687 63.845 62.100 0.097 0.000 1.140 201 T CB -0.370 68.557 68.868 0.098 0.000 0.864 201 T HN 0.349 nan 8.240 nan 0.000 0.455 202 D N 0.815 121.246 120.400 0.052 0.000 2.117 202 D HA 0.015 4.655 4.640 0.001 0.000 0.197 202 D C 2.056 178.376 176.300 0.033 0.000 0.987 202 D CA 0.647 54.667 54.000 0.034 0.000 0.829 202 D CB -0.364 40.447 40.800 0.018 0.000 0.961 202 D HN 0.352 nan 8.370 nan 0.000 0.460 203 I N 1.184 121.773 120.570 0.032 0.000 2.163 203 I HA -0.284 3.886 4.170 0.001 0.000 0.243 203 I C 1.939 178.169 176.117 0.189 0.000 1.085 203 I CA 0.902 62.225 61.300 0.038 0.000 1.347 203 I CB -0.215 37.759 38.000 -0.043 0.000 1.044 203 I HN -0.025 nan 8.210 nan 0.000 0.408 204 N N 0.591 119.417 118.700 0.210 0.000 2.166 204 N HA -0.209 4.532 4.740 0.001 0.000 0.186 204 N C 1.876 177.503 175.510 0.197 0.000 1.019 204 N CA 1.106 54.314 53.050 0.262 0.000 0.856 204 N CB -0.490 38.122 38.487 0.208 0.000 0.993 204 N HN 0.354 nan 8.380 nan 0.000 0.426 205 R N 0.801 121.372 120.500 0.119 0.000 2.081 205 R HA 0.008 4.348 4.340 0.001 0.000 0.235 205 R C 2.182 178.520 176.300 0.063 0.000 1.131 205 R CA 0.809 56.953 56.100 0.073 0.000 0.960 205 R CB -0.213 30.113 30.300 0.043 0.000 0.856 205 R HN 0.156 nan 8.270 nan 0.000 0.436 206 I N -0.166 120.428 120.570 0.041 0.000 2.099 206 I HA -0.352 3.819 4.170 0.001 0.000 0.239 206 I C 1.918 178.025 176.117 -0.016 0.000 1.066 206 I CA 1.679 62.958 61.300 -0.034 0.000 1.324 206 I CB -0.486 37.432 38.000 -0.135 0.000 1.037 206 I HN 0.207 nan 8.210 nan 0.000 0.401 207 Y N -0.032 120.275 120.300 0.012 0.000 2.151 207 Y HA -0.320 4.230 4.550 0.001 0.000 0.284 207 Y C 2.368 178.276 175.900 0.012 0.000 1.166 207 Y CA 1.539 59.652 58.100 0.022 0.000 1.163 207 Y CB -0.537 37.959 38.460 0.060 0.000 0.974 207 Y HN 0.150 nan 8.280 nan 0.000 0.511 208 L N 0.995 122.322 121.223 0.174 0.000 1.989 208 L HA -0.233 4.107 4.340 0.001 0.000 0.211 208 L C 2.444 179.346 176.870 0.054 0.000 1.071 208 L CA 2.719 57.611 54.840 0.088 0.000 0.749 208 L CB -1.332 40.759 42.059 0.053 0.000 0.890 208 L HN 0.336 nan 8.230 nan 0.000 0.431 209 E N -0.812 119.410 120.200 0.037 0.000 2.209 209 E HA -0.283 4.067 4.350 0.001 0.000 0.196 209 E C 1.987 178.593 176.600 0.010 0.000 0.993 209 E CA 1.653 58.062 56.400 0.015 0.000 0.819 209 E CB -0.934 28.767 29.700 0.002 0.000 0.745 209 E HN 0.835 nan 8.360 nan 0.000 0.477 210 Q N -1.544 118.265 119.800 0.014 0.000 2.482 210 Q HA 0.277 4.618 4.340 0.001 0.000 0.209 210 Q C 1.371 177.388 176.000 0.029 0.000 0.961 210 Q CA 0.262 56.070 55.803 0.008 0.000 0.945 210 Q CB 0.422 29.154 28.738 -0.009 0.000 1.012 210 Q HN 0.685 nan 8.270 nan 0.000 0.515 211 G N 1.729 110.553 108.800 0.041 0.000 2.221 211 G HA2 -0.318 3.643 3.960 0.001 0.000 0.265 211 G HA3 -0.318 3.643 3.960 0.001 0.000 0.265 211 G C 0.382 175.313 174.900 0.052 0.000 1.041 211 G CA 0.249 45.372 45.100 0.038 0.000 0.807 211 G HN 0.352 nan 8.290 nan 0.000 0.502 212 R N -1.309 119.248 120.500 0.096 0.000 2.596 212 R HA 0.326 4.666 4.340 0.001 0.000 0.369 212 R C 0.143 176.501 176.300 0.096 0.000 1.042 212 R CA -0.512 55.656 56.100 0.114 0.000 1.120 212 R CB 0.673 31.091 30.300 0.197 0.000 1.353 212 R HN 0.303 nan 8.270 nan 0.000 0.564 213 L N 1.201 122.465 121.223 0.069 0.000 2.264 213 L HA 0.347 4.687 4.340 0.001 0.000 0.289 213 L C -0.502 176.340 176.870 -0.046 0.000 1.044 213 L CA 0.012 54.853 54.840 0.002 0.000 0.807 213 L CB 1.792 43.879 42.059 0.046 0.000 1.192 213 L HN -0.115 nan 8.230 nan 0.000 0.425 214 S N 3.821 119.455 115.700 -0.110 0.000 2.480 214 S HA 0.584 5.055 4.470 0.001 0.000 0.286 214 S C -0.544 173.951 174.600 -0.174 0.000 1.180 214 S CA -0.561 57.560 58.200 -0.132 0.000 1.075 214 S CB 1.381 64.475 63.200 -0.176 0.000 0.996 214 S HN 0.417 nan 8.310 nan 0.000 0.487 215 V N 3.367 123.212 119.914 -0.115 0.000 2.313 215 V HA 0.515 4.635 4.120 0.001 0.000 0.278 215 V C 0.349 176.358 176.094 -0.142 0.000 1.017 215 V CA -0.825 61.411 62.300 -0.106 0.000 0.823 215 V CB 0.749 32.613 31.823 0.068 0.000 1.010 215 V HN 0.973 nan 8.190 nan 0.000 0.443 216 A N 7.337 129.958 122.820 -0.333 0.000 2.409 216 A HA 0.701 5.022 4.320 0.001 0.000 0.262 216 A C 0.125 177.670 177.584 -0.064 0.000 1.113 216 A CA -0.372 51.509 52.037 -0.259 0.000 0.790 216 A CB 0.216 18.936 19.000 -0.467 0.000 1.046 216 A HN 0.680 nan 8.150 nan 0.000 0.496 217 M N 2.830 122.420 119.600 -0.017 0.000 2.180 217 M HA 0.306 4.786 4.480 0.001 0.000 0.358 217 M C -0.310 176.070 176.300 0.133 0.000 1.233 217 M CA 0.329 55.656 55.300 0.045 0.000 1.114 217 M CB 0.548 33.120 32.600 -0.048 0.000 1.594 217 M HN 0.657 nan 8.290 nan 0.000 0.467 218 M N 2.237 121.966 119.600 0.215 0.000 2.061 218 M HA 0.381 4.862 4.480 0.001 0.000 0.346 218 M C 0.810 177.361 176.300 0.419 0.000 1.112 218 M CA -0.308 55.126 55.300 0.224 0.000 1.021 218 M CB 1.344 34.043 32.600 0.166 0.000 1.530 218 M HN 0.876 nan 8.290 nan 0.000 0.437 219 G N 2.248 111.320 108.800 0.453 0.000 2.583 219 G HA2 0.138 4.099 3.960 0.001 0.000 0.275 219 G HA3 0.138 4.099 3.960 0.001 0.000 0.275 219 G C 0.548 175.626 174.900 0.297 0.000 1.342 219 G CA -0.471 44.813 45.100 0.307 0.000 1.030 219 G HN 0.810 nan 8.290 nan 0.000 0.520 220 R N -0.525 120.049 120.500 0.123 0.000 2.237 220 R HA 0.005 4.346 4.340 0.001 0.000 0.219 220 R C 2.414 178.787 176.300 0.122 0.000 1.080 220 R CA 0.767 56.901 56.100 0.057 0.000 0.995 220 R CB -0.101 30.192 30.300 -0.011 0.000 0.875 220 R HN 0.487 nan 8.270 nan 0.000 0.462 221 G N -0.162 108.692 108.800 0.090 0.000 2.744 221 G HA2 -0.124 3.836 3.960 0.001 0.000 0.211 221 G HA3 -0.124 3.836 3.960 0.001 0.000 0.211 221 G C -0.046 174.826 174.900 -0.047 0.000 1.143 221 G CA 0.097 45.191 45.100 -0.010 0.000 0.788 221 G HN 0.158 nan 8.290 nan 0.000 0.534 222 Y N -0.172 120.288 120.300 0.267 0.000 2.403 222 Y HA 0.571 5.121 4.550 0.001 0.000 0.323 222 Y C 0.425 176.568 175.900 0.405 0.000 1.226 222 Y CA -0.738 57.542 58.100 0.300 0.000 1.235 222 Y CB 1.779 40.425 38.460 0.310 0.000 1.248 222 Y HN 0.078 nan 8.280 nan 0.000 0.489 223 A N 2.017 125.143 122.820 0.509 0.000 2.331 223 A HA 0.498 4.818 4.320 0.001 0.000 0.320 223 A C -2.097 175.542 177.584 0.091 0.000 1.138 223 A CA -0.498 51.720 52.037 0.301 0.000 0.790 223 A CB 0.320 19.441 19.000 0.201 0.000 1.206 223 A HN 0.773 nan 8.150 nan 0.000 0.470 224 W N 5.108 126.135 121.300 -0.454 0.000 2.391 224 W HA 0.589 5.250 4.660 0.001 0.000 0.312 224 W C -1.688 174.522 176.519 -0.514 0.000 1.003 224 W CA -1.091 55.810 57.345 -0.740 0.000 1.375 224 W CB 0.660 29.350 29.460 -1.283 0.000 1.253 224 W HN 0.559 nan 8.180 nan 0.000 0.416 225 L N 5.634 126.496 121.223 -0.602 0.000 2.349 225 L HA 0.166 4.507 4.340 0.001 0.000 0.275 225 L C 0.660 177.139 176.870 -0.653 0.000 1.115 225 L CA -0.354 54.150 54.840 -0.560 0.000 0.820 225 L CB 0.558 42.353 42.059 -0.439 0.000 1.135 225 L HN 0.304 nan 8.230 nan 0.000 0.445 226 D N 1.388 121.485 120.400 -0.505 0.000 2.308 226 D HA 0.116 4.756 4.640 0.001 0.000 0.251 226 D C 0.442 176.564 176.300 -0.297 0.000 1.127 226 D CA -0.102 53.641 54.000 -0.428 0.000 0.876 226 D CB 1.298 41.929 40.800 -0.281 0.000 1.176 226 D HN 0.609 nan 8.370 nan 0.000 0.446 227 T N 0.078 114.483 114.554 -0.249 0.000 3.339 227 T HA 0.349 4.699 4.350 0.001 0.000 0.292 227 T C 1.393 176.018 174.700 -0.125 0.000 1.012 227 T CA -0.130 61.871 62.100 -0.165 0.000 0.937 227 T CB 0.513 69.296 68.868 -0.141 0.000 1.164 227 T HN 0.272 nan 8.240 nan 0.000 0.509 228 G N 2.470 111.192 108.800 -0.130 0.000 2.414 228 G HA2 0.129 4.089 3.960 0.001 0.000 0.215 228 G HA3 0.129 4.089 3.960 0.001 0.000 0.215 228 G C 0.895 175.714 174.900 -0.135 0.000 1.188 228 G CA 1.104 46.135 45.100 -0.114 0.000 0.783 228 G HN 0.735 nan 8.290 nan 0.000 0.537 229 T N -3.583 110.890 114.554 -0.134 0.000 2.937 229 T HA 0.423 4.773 4.350 0.001 0.000 0.283 229 T C 0.933 175.538 174.700 -0.157 0.000 1.012 229 T CA -0.312 61.685 62.100 -0.172 0.000 0.997 229 T CB 1.381 70.192 68.868 -0.096 0.000 1.136 229 T HN 0.265 nan 8.240 nan 0.000 0.551 230 H N -0.596 118.462 119.070 -0.021 0.000 2.387 230 H HA -0.068 4.489 4.556 0.001 0.000 0.299 230 H C 2.428 177.740 175.328 -0.026 0.000 1.090 230 H CA 1.821 57.856 56.048 -0.021 0.000 1.332 230 H CB 0.044 29.797 29.762 -0.015 0.000 1.386 230 H HN 0.640 nan 8.280 nan 0.000 0.516 231 Q N 0.983 120.836 119.800 0.087 0.000 2.084 231 Q HA -0.157 4.183 4.340 0.001 0.000 0.202 231 Q C 2.447 178.446 176.000 -0.002 0.000 0.978 231 Q CA 2.003 57.829 55.803 0.038 0.000 0.844 231 Q CB -0.292 28.459 28.738 0.022 0.000 0.898 231 Q HN 0.421 nan 8.270 nan 0.000 0.426 232 S N -0.710 114.971 115.700 -0.032 0.000 2.423 232 S HA -0.084 4.386 4.470 0.001 0.000 0.231 232 S C 1.909 176.466 174.600 -0.071 0.000 1.014 232 S CA 0.887 59.047 58.200 -0.068 0.000 0.965 232 S CB -0.423 62.715 63.200 -0.102 0.000 0.785 232 S HN 0.473 nan 8.310 nan 0.000 0.495 233 L N 0.584 121.782 121.223 -0.042 0.000 2.056 233 L HA 0.005 4.346 4.340 0.001 0.000 0.207 233 L C 2.589 179.448 176.870 -0.019 0.000 1.078 233 L CA 1.346 56.165 54.840 -0.035 0.000 0.749 233 L CB -0.509 41.551 42.059 0.002 0.000 0.901 233 L HN 0.332 nan 8.230 nan 0.000 0.433 234 I N -0.352 120.218 120.570 0.001 0.000 2.179 234 I HA -0.299 3.872 4.170 0.001 0.000 0.242 234 I C 2.431 178.544 176.117 -0.007 0.000 1.088 234 I CA 1.383 62.687 61.300 0.006 0.000 1.357 234 I CB -0.300 37.706 38.000 0.011 0.000 1.051 234 I HN 0.288 nan 8.210 nan 0.000 0.409 235 E N 0.902 121.091 120.200 -0.020 0.000 2.058 235 E HA -0.249 4.101 4.350 0.001 0.000 0.194 235 E C 2.349 178.933 176.600 -0.026 0.000 0.997 235 E CA 1.450 57.837 56.400 -0.022 0.000 0.801 235 E CB -0.224 29.449 29.700 -0.044 0.000 0.746 235 E HN 0.526 nan 8.360 nan 0.000 0.450 236 A N 0.798 123.574 122.820 -0.075 0.000 1.883 236 A HA -0.216 4.105 4.320 0.001 0.000 0.217 236 A C 2.348 179.915 177.584 -0.029 0.000 1.186 236 A CA 1.842 53.818 52.037 -0.102 0.000 0.624 236 A CB -0.585 18.310 19.000 -0.175 0.000 0.822 236 A HN 0.139 nan 8.150 nan 0.000 0.444 237 S N 0.232 115.924 115.700 -0.014 0.000 2.383 237 S HA -0.149 4.321 4.470 0.001 0.000 0.229 237 S C 1.939 176.522 174.600 -0.029 0.000 1.030 237 S CA 1.258 59.478 58.200 0.035 0.000 1.002 237 S CB -0.428 62.818 63.200 0.075 0.000 0.829 237 S HN 0.643 nan 8.310 nan 0.000 0.467 238 N N 0.296 118.981 118.700 -0.026 0.000 2.216 238 N HA 0.025 4.766 4.740 0.001 0.000 0.183 238 N C 1.459 176.926 175.510 -0.073 0.000 1.017 238 N CA 0.658 53.663 53.050 -0.075 0.000 0.861 238 N CB -0.284 38.188 38.487 -0.025 0.000 0.986 238 N HN 0.367 nan 8.380 nan 0.000 0.428 239 F N 1.954 121.812 119.950 -0.153 0.000 2.102 239 F HA -0.119 4.409 4.527 0.001 0.000 0.298 239 F C 2.145 177.818 175.800 -0.212 0.000 1.105 239 F CA 1.038 58.942 58.000 -0.161 0.000 1.239 239 F CB -0.076 38.842 39.000 -0.137 0.000 0.991 239 F HN -0.090 nan 8.300 nan 0.000 0.474 240 I N 0.550 121.125 120.570 0.009 0.000 2.226 240 I HA -0.252 3.918 4.170 0.001 0.000 0.245 240 I C 2.737 178.694 176.117 -0.267 0.000 1.100 240 I CA 1.461 62.722 61.300 -0.064 0.000 1.374 240 I CB -2.102 35.978 38.000 0.133 0.000 1.057 240 I HN 0.222 nan 8.210 nan 0.000 0.413 241 A N 0.324 122.823 122.820 -0.535 0.000 1.908 241 A HA -0.203 4.117 4.320 0.001 0.000 0.218 241 A C 2.435 179.731 177.584 -0.480 0.000 1.181 241 A CA 2.416 53.851 52.037 -1.002 0.000 0.627 241 A CB -1.058 17.186 19.000 -1.261 0.000 0.818 241 A HN 0.406 nan 8.150 nan 0.000 0.445 242 T N 0.283 114.611 114.554 -0.376 0.000 2.777 242 T HA -0.068 4.282 4.350 0.001 0.000 0.266 242 T C 1.812 176.339 174.700 -0.288 0.000 1.040 242 T CA 1.280 63.200 62.100 -0.300 0.000 1.141 242 T CB -0.248 68.436 68.868 -0.307 0.000 0.868 242 T HN 0.317 nan 8.240 nan 0.000 0.444 243 I N 1.395 121.743 120.570 -0.369 0.000 2.142 243 I HA -0.112 4.058 4.170 0.001 0.000 0.240 243 I C 2.515 178.535 176.117 -0.162 0.000 1.078 243 I CA 1.616 62.732 61.300 -0.306 0.000 1.343 243 I CB -0.967 36.765 38.000 -0.446 0.000 1.046 243 I HN 0.395 nan 8.210 nan 0.000 0.405 244 E N 0.422 120.539 120.200 -0.138 0.000 2.077 244 E HA -0.212 4.138 4.350 0.001 0.000 0.193 244 E C 1.988 178.564 176.600 -0.039 0.000 0.989 244 E CA 0.938 57.307 56.400 -0.053 0.000 0.800 244 E CB -0.009 29.713 29.700 0.036 0.000 0.746 244 E HN 0.427 nan 8.360 nan 0.000 0.452 245 E N 0.592 120.753 120.200 -0.065 0.000 2.150 245 E HA -0.164 4.186 4.350 0.001 0.000 0.193 245 E C 2.017 178.597 176.600 -0.034 0.000 0.985 245 E CA 0.684 57.065 56.400 -0.032 0.000 0.814 245 E CB -0.105 29.567 29.700 -0.046 0.000 0.752 245 E HN 0.033 nan 8.360 nan 0.000 0.466 246 R N 1.595 122.059 120.500 -0.060 0.000 2.057 246 R HA -0.076 4.264 4.340 0.001 0.000 0.229 246 R C 2.008 178.298 176.300 -0.017 0.000 1.136 246 R CA 1.726 57.800 56.100 -0.045 0.000 0.952 246 R CB -0.391 29.868 30.300 -0.068 0.000 0.848 246 R HN 0.138 nan 8.270 nan 0.000 0.430 247 Q N -1.064 118.729 119.800 -0.012 0.000 2.331 247 Q HA 0.184 4.524 4.340 0.001 0.000 0.203 247 Q C 0.752 176.778 176.000 0.043 0.000 0.944 247 Q CA 0.688 56.503 55.803 0.019 0.000 0.892 247 Q CB 0.386 29.145 28.738 0.034 0.000 0.983 247 Q HN 0.632 nan 8.270 nan 0.000 0.482 248 G N 1.094 109.917 108.800 0.038 0.000 2.160 248 G HA2 -0.265 3.695 3.960 0.001 0.000 0.251 248 G HA3 -0.265 3.695 3.960 0.001 0.000 0.251 248 G C -0.188 174.794 174.900 0.136 0.000 1.008 248 G CA 0.199 45.344 45.100 0.075 0.000 0.724 248 G HN 0.206 nan 8.290 nan 0.000 0.514 249 L N -0.935 120.331 121.223 0.072 0.000 2.333 249 L HA 0.626 4.967 4.340 0.001 0.000 0.263 249 L C 0.193 176.992 176.870 -0.120 0.000 1.014 249 L CA -1.286 53.618 54.840 0.106 0.000 0.820 249 L CB 1.815 43.965 42.059 0.152 0.000 1.352 249 L HN -0.128 nan 8.230 nan 0.000 0.421 250 K N 1.086 121.319 120.400 -0.278 0.000 2.098 250 K HA 0.540 4.860 4.320 0.001 0.000 0.258 250 K C -0.982 175.606 176.600 -0.020 0.000 0.973 250 K CA -0.707 55.425 56.287 -0.258 0.000 0.898 250 K CB 2.605 34.802 32.500 -0.505 0.000 1.057 250 K HN 0.204 nan 8.250 nan 0.000 0.447 251 V N 1.708 121.659 119.914 0.063 0.000 2.439 251 V HA 0.040 4.161 4.120 0.001 0.000 0.282 251 V C 0.264 176.414 176.094 0.093 0.000 1.039 251 V CA -0.285 62.113 62.300 0.163 0.000 0.913 251 V CB 1.084 33.061 31.823 0.256 0.000 0.983 251 V HN 0.951 nan 8.190 nan 0.000 0.460 252 S N 2.044 117.789 115.700 0.075 0.000 3.711 252 S HA -0.184 4.286 4.470 0.001 0.000 0.374 252 S C 0.087 174.608 174.600 -0.132 0.000 0.969 252 S CA 0.635 58.804 58.200 -0.051 0.000 1.198 252 S CB -1.056 62.065 63.200 -0.132 0.000 0.903 252 S HN 1.056 nan 8.310 nan 0.000 0.493 253 C N 1.925 121.180 119.300 -0.075 0.000 2.265 253 C HA 0.545 5.005 4.460 0.001 0.000 0.332 253 C C -0.735 174.126 174.990 -0.214 0.000 1.248 253 C CA -1.983 56.989 59.018 -0.077 0.000 1.727 253 C CB 0.306 27.991 27.740 -0.092 0.000 2.348 253 C HN 0.380 nan 8.230 nan 0.000 0.519 254 P HA -0.050 nan 4.420 nan 0.000 0.219 254 P C 1.079 177.935 177.300 -0.740 0.000 1.150 254 P CA 1.338 64.019 63.100 -0.697 0.000 0.814 254 P CB 0.261 31.150 31.700 -1.351 0.000 0.787 255 E N -0.163 119.591 120.200 -0.743 0.000 2.077 255 E HA -0.210 4.141 4.350 0.001 0.000 0.193 255 E C 2.052 178.552 176.600 -0.167 0.000 0.989 255 E CA 1.115 57.252 56.400 -0.437 0.000 0.800 255 E CB -0.641 28.962 29.700 -0.161 0.000 0.746 255 E HN 0.394 nan 8.360 nan 0.000 0.452 256 E N 0.509 120.642 120.200 -0.112 0.000 2.077 256 E HA -0.187 4.164 4.350 0.001 0.000 0.193 256 E C 1.981 178.565 176.600 -0.026 0.000 0.989 256 E CA 0.997 57.398 56.400 0.002 0.000 0.800 256 E CB -0.070 29.680 29.700 0.083 0.000 0.746 256 E HN 0.251 nan 8.360 nan 0.000 0.452 257 I N 0.957 121.459 120.570 -0.113 0.000 2.315 257 I HA -0.220 3.951 4.170 0.001 0.000 0.248 257 I C 2.531 178.466 176.117 -0.303 0.000 1.117 257 I CA 0.933 62.132 61.300 -0.170 0.000 1.404 257 I CB -0.234 37.680 38.000 -0.144 0.000 1.071 257 I HN 0.176 nan 8.210 nan 0.000 0.419 258 A N 0.571 123.253 122.820 -0.231 0.000 1.930 258 A HA -0.234 4.086 4.320 0.001 0.000 0.217 258 A C 2.208 179.698 177.584 -0.158 0.000 1.175 258 A CA 1.337 53.235 52.037 -0.233 0.000 0.627 258 A CB -0.841 18.224 19.000 0.109 0.000 0.815 258 A HN 0.451 nan 8.150 nan 0.000 0.443 259 F N 0.781 120.621 119.950 -0.184 0.000 2.113 259 F HA -0.081 4.446 4.527 0.001 0.000 0.297 259 F C 2.316 178.015 175.800 -0.168 0.000 1.103 259 F CA 1.604 59.524 58.000 -0.133 0.000 1.248 259 F CB -0.296 38.638 39.000 -0.109 0.000 0.999 259 F HN 0.098 nan 8.300 nan 0.000 0.475 260 R N 0.293 120.609 120.500 -0.307 0.000 2.115 260 R HA -0.084 4.257 4.340 0.001 0.000 0.230 260 R C 1.820 177.882 176.300 -0.396 0.000 1.111 260 R CA 1.365 57.216 56.100 -0.414 0.000 0.976 260 R CB -0.303 29.869 30.300 -0.213 0.000 0.870 260 R HN 0.299 nan 8.270 nan 0.000 0.445 261 K N -0.473 119.648 120.400 -0.466 0.000 2.444 261 K HA 0.091 4.411 4.320 0.001 0.000 0.193 261 K C 0.707 177.094 176.600 -0.354 0.000 1.024 261 K CA 0.516 56.513 56.287 -0.483 0.000 1.077 261 K CB 0.831 32.856 32.500 -0.790 0.000 0.833 261 K HN 0.348 nan 8.250 nan 0.000 0.517 262 G N 1.192 109.807 108.800 -0.307 0.000 2.136 262 G HA2 -0.272 3.689 3.960 0.001 0.000 0.242 262 G HA3 -0.272 3.689 3.960 0.001 0.000 0.242 262 G C 0.600 175.596 174.900 0.161 0.000 0.989 262 G CA -0.027 45.022 45.100 -0.085 0.000 0.682 262 G HN 0.404 nan 8.290 nan 0.000 0.522 263 F N 0.319 120.287 119.950 0.029 0.000 2.259 263 F HA 0.221 4.748 4.527 0.001 0.000 0.298 263 F C 1.824 177.681 175.800 0.095 0.000 1.088 263 F CA 0.954 58.992 58.000 0.064 0.000 1.358 263 F CB -0.009 39.041 39.000 0.084 0.000 1.040 263 F HN 0.425 nan 8.300 nan 0.000 0.505 264 I N -1.827 118.913 120.570 0.283 0.000 3.042 264 I HA 0.462 4.632 4.170 0.001 0.000 0.310 264 I C -1.373 174.898 176.117 0.257 0.000 1.117 264 I CA -1.290 60.158 61.300 0.246 0.000 1.003 264 I CB 2.022 40.176 38.000 0.257 0.000 1.228 264 I HN -0.215 nan 8.210 nan 0.000 0.443 265 D N 2.193 122.722 120.400 0.215 0.000 2.440 265 D HA 0.312 4.952 4.640 0.001 0.000 0.258 265 D C 1.251 177.677 176.300 0.211 0.000 1.092 265 D CA -0.390 53.755 54.000 0.241 0.000 1.016 265 D CB 1.218 42.103 40.800 0.143 0.000 1.141 265 D HN 0.525 nan 8.370 nan 0.000 0.552 266 V N -1.525 118.517 119.914 0.212 0.000 2.317 266 V HA -0.333 3.787 4.120 0.001 0.000 0.251 266 V C 1.800 177.837 176.094 -0.095 0.000 1.065 266 V CA 2.055 64.323 62.300 -0.053 0.000 1.049 266 V CB -1.202 30.618 31.823 -0.006 0.000 0.651 266 V HN 0.594 nan 8.190 nan 0.000 0.450 267 E N 0.003 120.196 120.200 -0.011 0.000 2.051 267 E HA -0.290 4.060 4.350 0.001 0.000 0.192 267 E C 2.322 178.925 176.600 0.005 0.000 0.991 267 E CA 1.534 57.930 56.400 -0.007 0.000 0.799 267 E CB -0.292 29.422 29.700 0.023 0.000 0.748 267 E HN 0.664 nan 8.360 nan 0.000 0.449 268 Q N 1.041 120.862 119.800 0.035 0.000 2.077 268 Q HA -0.164 4.177 4.340 0.001 0.000 0.206 268 Q C 2.126 178.152 176.000 0.044 0.000 0.989 268 Q CA 1.536 57.377 55.803 0.064 0.000 0.853 268 Q CB -0.407 28.395 28.738 0.107 0.000 0.907 268 Q HN 0.134 nan 8.270 nan 0.000 0.418 269 V N 0.696 120.587 119.914 -0.039 0.000 2.343 269 V HA -0.254 3.866 4.120 0.001 0.000 0.247 269 V C 2.400 178.455 176.094 -0.066 0.000 1.051 269 V CA 2.173 64.409 62.300 -0.107 0.000 1.036 269 V CB -0.547 31.036 31.823 -0.399 0.000 0.654 269 V HN 0.363 nan 8.190 nan 0.000 0.451 270 R N 0.028 120.469 120.500 -0.097 0.000 2.081 270 R HA -0.210 4.130 4.340 0.001 0.000 0.235 270 R C 2.425 178.807 176.300 0.137 0.000 1.131 270 R CA 1.726 57.833 56.100 0.011 0.000 0.960 270 R CB -0.335 29.941 30.300 -0.040 0.000 0.856 270 R HN 0.461 nan 8.270 nan 0.000 0.436 271 K N 1.042 121.497 120.400 0.091 0.000 2.097 271 K HA -0.089 4.232 4.320 0.001 0.000 0.205 271 K C 2.078 178.746 176.600 0.114 0.000 1.050 271 K CA 0.959 57.304 56.287 0.098 0.000 0.938 271 K CB -0.004 32.542 32.500 0.077 0.000 0.718 271 K HN 0.088 nan 8.250 nan 0.000 0.442 272 L N 0.227 121.529 121.223 0.131 0.000 2.056 272 L HA -0.133 4.208 4.340 0.001 0.000 0.207 272 L C 2.569 179.550 176.870 0.185 0.000 1.078 272 L CA 1.166 56.111 54.840 0.176 0.000 0.749 272 L CB -0.534 41.663 42.059 0.231 0.000 0.901 272 L HN 0.272 nan 8.230 nan 0.000 0.433 273 A N -0.381 122.546 122.820 0.178 0.000 1.933 273 A HA -0.128 4.192 4.320 0.001 0.000 0.218 273 A C 2.351 180.031 177.584 0.160 0.000 1.175 273 A CA 1.485 53.644 52.037 0.202 0.000 0.628 273 A CB -0.719 18.438 19.000 0.262 0.000 0.814 273 A HN 0.187 nan 8.150 nan 0.000 0.444 274 V N 1.081 121.073 119.914 0.129 0.000 2.287 274 V HA -0.152 3.968 4.120 0.001 0.000 0.248 274 V C -0.317 175.806 176.094 0.048 0.000 1.053 274 V CA 2.384 64.716 62.300 0.053 0.000 1.027 274 V CB -1.393 30.454 31.823 0.040 0.000 0.646 274 V HN 0.473 nan 8.190 nan 0.000 0.447 275 P HA -0.060 nan 4.420 nan 0.000 0.230 275 P C 1.219 178.559 177.300 0.065 0.000 1.158 275 P CA 1.236 64.370 63.100 0.057 0.000 0.769 275 P CB 0.033 31.771 31.700 0.064 0.000 0.807 276 L N -1.499 119.784 121.223 0.099 0.000 2.766 276 L HA 0.269 4.610 4.340 0.001 0.000 0.242 276 L C 2.049 178.985 176.870 0.110 0.000 1.136 276 L CA -0.116 54.795 54.840 0.119 0.000 0.933 276 L CB -0.064 42.130 42.059 0.225 0.000 1.241 276 L HN -0.172 nan 8.230 nan 0.000 0.522 277 I N 0.046 120.657 120.570 0.069 0.000 3.334 277 I HA -0.188 3.983 4.170 0.001 0.000 0.282 277 I C 2.138 178.267 176.117 0.020 0.000 1.313 277 I CA 0.875 62.197 61.300 0.036 0.000 1.396 277 I CB 0.113 38.090 38.000 -0.038 0.000 1.054 277 I HN 0.219 nan 8.210 nan 0.000 0.495 278 K N 0.865 121.279 120.400 0.024 0.000 2.097 278 K HA -0.127 4.193 4.320 0.001 0.000 0.205 278 K C 0.644 177.260 176.600 0.027 0.000 1.050 278 K CA 1.048 57.344 56.287 0.015 0.000 0.938 278 K CB -0.008 32.498 32.500 0.009 0.000 0.718 278 K HN 0.465 nan 8.250 nan 0.000 0.442 279 N N -1.324 117.406 118.700 0.049 0.000 2.592 279 N HA 0.032 4.773 4.740 0.001 0.000 0.292 279 N C 0.230 175.794 175.510 0.089 0.000 1.260 279 N CA -0.573 52.511 53.050 0.056 0.000 0.910 279 N CB 0.001 38.514 38.487 0.042 0.000 1.257 279 N HN -0.252 nan 8.380 nan 0.000 0.569 280 N N -0.933 117.817 118.700 0.083 0.000 2.258 280 N HA -0.202 4.538 4.740 0.001 0.000 0.187 280 N C 0.997 176.588 175.510 0.134 0.000 1.012 280 N CA 0.953 54.060 53.050 0.095 0.000 0.870 280 N CB -0.301 38.225 38.487 0.065 0.000 0.977 280 N HN 0.564 nan 8.380 nan 0.000 0.434 281 Y N 0.841 121.160 120.300 0.032 0.000 2.163 281 Y HA -0.104 4.446 4.550 0.001 0.000 0.288 281 Y C 2.421 178.401 175.900 0.133 0.000 1.136 281 Y CA 1.914 60.043 58.100 0.050 0.000 1.147 281 Y CB -0.495 37.975 38.460 0.018 0.000 0.987 281 Y HN -0.004 nan 8.280 nan 0.000 0.509 282 G N -1.029 107.955 108.800 0.306 0.000 2.408 282 G HA2 -0.174 3.786 3.960 0.001 0.000 0.215 282 G HA3 -0.174 3.786 3.960 0.001 0.000 0.215 282 G C 1.375 176.384 174.900 0.181 0.000 1.156 282 G CA 0.561 45.803 45.100 0.237 0.000 0.793 282 G HN 0.428 nan 8.290 nan 0.000 0.535 283 Q N -0.910 118.981 119.800 0.152 0.000 2.124 283 Q HA -0.148 4.192 4.340 0.001 0.000 0.202 283 Q C 2.152 178.250 176.000 0.164 0.000 0.977 283 Q CA 1.345 57.232 55.803 0.141 0.000 0.850 283 Q CB -0.303 28.495 28.738 0.100 0.000 0.901 283 Q HN 0.646 nan 8.270 nan 0.000 0.429 284 Y N 1.051 121.351 120.300 0.001 0.000 2.181 284 Y HA -0.209 4.342 4.550 0.001 0.000 0.288 284 Y C 1.697 177.555 175.900 -0.070 0.000 1.146 284 Y CA 1.347 59.418 58.100 -0.049 0.000 1.164 284 Y CB -0.062 38.323 38.460 -0.125 0.000 0.982 284 Y HN 0.007 nan 8.280 nan 0.000 0.515 285 L N -1.480 119.763 121.223 0.033 0.000 2.056 285 L HA -0.222 4.118 4.340 0.001 0.000 0.207 285 L C 2.213 178.989 176.870 -0.157 0.000 1.078 285 L CA 1.481 56.255 54.840 -0.110 0.000 0.749 285 L CB -0.916 41.146 42.059 0.005 0.000 0.901 285 L HN 0.226 nan 8.230 nan 0.000 0.433 286 Y N 1.229 121.459 120.300 -0.117 0.000 2.165 286 Y HA -0.269 4.282 4.550 0.001 0.000 0.286 286 Y C 2.478 178.290 175.900 -0.146 0.000 1.155 286 Y CA 1.639 59.672 58.100 -0.112 0.000 1.164 286 Y CB -0.054 38.377 38.460 -0.049 0.000 0.978 286 Y HN 0.029 nan 8.280 nan 0.000 0.513 287 K N -0.710 119.632 120.400 -0.097 0.000 2.366 287 K HA -0.064 4.257 4.320 0.001 0.000 0.198 287 K C 1.856 178.318 176.600 -0.230 0.000 1.044 287 K CA 0.896 57.104 56.287 -0.132 0.000 0.973 287 K CB -0.094 32.368 32.500 -0.062 0.000 0.767 287 K HN 0.406 nan 8.250 nan 0.000 0.475 288 M N 0.275 119.675 119.600 -0.334 0.000 2.374 288 M HA -0.115 4.365 4.480 0.001 0.000 0.264 288 M C 1.636 177.791 176.300 -0.243 0.000 1.067 288 M CA 1.304 56.426 55.300 -0.296 0.000 1.103 288 M CB -0.372 32.013 32.600 -0.359 0.000 1.402 288 M HN 0.069 nan 8.290 nan 0.000 0.444 289 T N -0.120 114.208 114.554 -0.376 0.000 2.857 289 T HA -0.064 4.287 4.350 0.001 0.000 0.266 289 T C 1.742 176.325 174.700 -0.194 0.000 1.048 289 T CA 1.068 62.956 62.100 -0.353 0.000 1.139 289 T CB 0.108 68.660 68.868 -0.526 0.000 0.874 289 T HN 0.142 nan 8.240 nan 0.000 0.455 290 K N 0.337 120.627 120.400 -0.183 0.000 2.530 290 K HA 0.403 4.723 4.320 0.001 0.000 0.218 290 K C 0.126 176.688 176.600 -0.064 0.000 1.064 290 K CA 0.373 56.603 56.287 -0.095 0.000 1.084 290 K CB 0.229 32.682 32.500 -0.080 0.000 1.392 290 K HN 0.148 nan 8.250 nan 0.000 0.465 291 D N 0.000 120.365 120.400 -0.058 0.000 6.856 291 D HA 0.000 4.640 4.640 0.001 0.000 0.175 291 D CA 0.000 53.971 54.000 -0.048 0.000 0.868 291 D CB 0.000 40.783 40.800 -0.028 0.000 0.688 291 D HN 0.000 nan 8.370 nan 0.000 0.683