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 2fcv_1_B DATA FIRST_RESID 4 DATA SEQUENCE KFALTAEQRA SFEKNGFIGP FDAYSPEEMK ETWKRTRLRL LDRSAAAYQD DATA SEQUENCE XXXXXXXXNI ANYDRHLDDD FLASHICRPE ICDRVESILG PNVLCWRTEF DATA SEQUENCE FPKYPGDEGT DWHQADTFAN ASGKPQIIWP ENEEFGGTIT VWTAFTDANI DATA SEQUENCE ANGCLQFIPG TQNSMNYDET KRMTYEPDAN NSVVKDGVRR GFFGYDYRQL DATA SEQUENCE QIDENWKPDE ASAVPMQMKA GQFIIFWSTL MHASYPHSGE SQEMRMGFAS DATA SEQUENCE RYVPSFVHVY PDSDHIEEYG GRISLEKYGA VQVIGDETPE YNRLVTHTTR DATA SEQUENCE GKKFEAV VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 4 K HA 0.000 nan 4.320 nan 0.000 0.191 4 K C 0.000 176.231 176.600 -0.615 0.000 0.988 4 K CA 0.000 55.988 56.287 -0.498 0.000 0.838 4 K CB 0.000 32.043 32.500 -0.762 0.000 1.064 5 F N 2.516 122.407 119.950 -0.098 0.000 2.668 5 F HA 0.627 5.156 4.527 0.002 0.000 0.297 5 F C 1.243 176.937 175.800 -0.177 0.000 1.124 5 F CA -0.424 57.493 58.000 -0.138 0.000 1.353 5 F CB 0.742 39.655 39.000 -0.145 0.000 0.992 5 F HN 0.349 nan 8.300 nan 0.000 0.524 6 A N 1.042 123.837 122.820 -0.042 0.000 2.507 6 A HA 0.294 4.615 4.320 0.003 0.000 0.235 6 A C 0.332 177.866 177.584 -0.084 0.000 1.070 6 A CA -0.353 51.642 52.037 -0.071 0.000 0.768 6 A CB 0.196 19.156 19.000 -0.068 0.000 1.011 6 A HN 0.362 nan 8.150 nan 0.000 0.502 7 L N 1.869 123.033 121.223 -0.098 0.000 2.453 7 L HA 0.161 4.503 4.340 0.003 0.000 0.272 7 L C 1.482 178.340 176.870 -0.021 0.000 1.182 7 L CA -0.153 54.647 54.840 -0.067 0.000 0.858 7 L CB 0.333 42.358 42.059 -0.058 0.000 1.120 7 L HN 0.984 nan 8.230 nan 0.000 0.474 8 T N -0.212 114.349 114.554 0.011 0.000 2.766 8 T HA 0.227 4.578 4.350 0.003 0.000 0.295 8 T C 1.272 175.992 174.700 0.034 0.000 1.024 8 T CA -0.169 61.944 62.100 0.022 0.000 1.018 8 T CB 1.263 70.153 68.868 0.037 0.000 1.002 8 T HN 0.659 nan 8.240 nan 0.000 0.532 9 A N 0.824 123.662 122.820 0.031 0.000 1.917 9 A HA -0.113 4.208 4.320 0.003 0.000 0.219 9 A C 2.222 179.837 177.584 0.052 0.000 1.182 9 A CA 1.968 54.028 52.037 0.039 0.000 0.633 9 A CB -1.103 17.915 19.000 0.031 0.000 0.819 9 A HN 0.934 nan 8.150 nan 0.000 0.448 10 E N -0.218 120.012 120.200 0.051 0.000 2.106 10 E HA -0.149 4.202 4.350 0.003 0.000 0.192 10 E C 2.240 178.884 176.600 0.074 0.000 0.984 10 E CA 1.415 57.848 56.400 0.055 0.000 0.806 10 E CB -0.249 29.480 29.700 0.049 0.000 0.750 10 E HN 0.764 nan 8.360 nan 0.000 0.458 11 Q N -0.118 119.736 119.800 0.091 0.000 2.119 11 Q HA -0.127 4.214 4.340 0.003 0.000 0.201 11 Q C 2.205 178.293 176.000 0.147 0.000 0.972 11 Q CA 1.171 57.053 55.803 0.131 0.000 0.847 11 Q CB -0.080 28.758 28.738 0.166 0.000 0.903 11 Q HN 0.011 nan 8.270 nan 0.000 0.433 12 R N 0.935 121.506 120.500 0.118 0.000 2.081 12 R HA -0.129 4.212 4.340 0.003 0.000 0.235 12 R C 2.013 178.419 176.300 0.177 0.000 1.131 12 R CA 1.561 57.750 56.100 0.149 0.000 0.960 12 R CB -0.516 29.843 30.300 0.099 0.000 0.856 12 R HN 0.253 nan 8.270 nan 0.000 0.436 13 A N -0.805 122.084 122.820 0.115 0.000 1.933 13 A HA -0.146 4.175 4.320 0.003 0.000 0.218 13 A C 2.237 179.858 177.584 0.062 0.000 1.175 13 A CA 1.866 53.954 52.037 0.085 0.000 0.628 13 A CB -0.901 18.133 19.000 0.055 0.000 0.814 13 A HN 0.462 nan 8.150 nan 0.000 0.444 14 S N -1.580 114.157 115.700 0.062 0.000 2.368 14 S HA -0.133 4.339 4.470 0.003 0.000 0.224 14 S C 1.760 176.342 174.600 -0.031 0.000 1.029 14 S CA 1.402 59.602 58.200 -0.001 0.000 0.988 14 S CB -0.530 62.673 63.200 0.004 0.000 0.838 14 S HN 0.558 nan 8.310 nan 0.000 0.462 15 F N 2.506 122.429 119.950 -0.044 0.000 2.095 15 F HA -0.093 4.436 4.527 0.002 0.000 0.298 15 F C 2.326 178.148 175.800 0.036 0.000 1.104 15 F CA 2.311 60.297 58.000 -0.024 0.000 1.232 15 F CB -0.649 38.372 39.000 0.035 0.000 0.987 15 F HN 0.361 nan 8.300 nan 0.000 0.475 16 E N -0.088 120.133 120.200 0.035 0.000 2.110 16 E HA -0.295 4.057 4.350 0.003 0.000 0.193 16 E C 2.141 178.683 176.600 -0.096 0.000 0.988 16 E CA 1.413 57.811 56.400 -0.002 0.000 0.804 16 E CB -0.096 29.671 29.700 0.112 0.000 0.745 16 E HN 0.315 nan 8.360 nan 0.000 0.458 17 K N 0.636 120.976 120.400 -0.100 0.000 2.005 17 K HA -0.029 4.293 4.320 0.003 0.000 0.206 17 K C 1.560 178.064 176.600 -0.159 0.000 1.044 17 K CA 1.981 58.206 56.287 -0.104 0.000 0.942 17 K CB -0.093 32.361 32.500 -0.077 0.000 0.727 17 K HN 0.093 nan 8.250 nan 0.000 0.439 18 N N -1.575 116.963 118.700 -0.270 0.000 2.333 18 N HA 0.050 4.791 4.740 0.003 0.000 0.178 18 N C 0.505 175.832 175.510 -0.305 0.000 1.018 18 N CA 0.710 53.544 53.050 -0.361 0.000 0.882 18 N CB 0.368 38.354 38.487 -0.835 0.000 0.984 18 N HN 0.444 nan 8.380 nan 0.000 0.434 19 G N 0.370 108.906 108.800 -0.439 0.000 2.176 19 G HA2 -0.213 3.749 3.960 0.003 0.000 0.232 19 G HA3 -0.213 3.749 3.960 0.003 0.000 0.232 19 G C -0.130 174.664 174.900 -0.176 0.000 0.986 19 G CA 0.338 45.247 45.100 -0.318 0.000 0.643 19 G HN 0.410 nan 8.290 nan 0.000 0.522 20 F N -1.695 118.150 119.950 -0.174 0.000 2.686 20 F HA 0.894 5.423 4.527 0.002 0.000 0.311 20 F C -1.041 174.973 175.800 0.358 0.000 1.128 20 F CA -2.133 55.961 58.000 0.156 0.000 0.946 20 F CB 1.337 40.218 39.000 -0.198 0.000 1.336 20 F HN 0.344 nan 8.300 nan 0.000 0.457 21 I N 0.945 121.869 120.570 0.589 0.000 2.842 21 I HA 0.825 4.996 4.170 0.003 0.000 0.297 21 I C -0.241 176.028 176.117 0.254 0.000 1.380 21 I CA 0.455 61.979 61.300 0.374 0.000 1.018 21 I CB 1.849 40.096 38.000 0.411 0.000 1.311 21 I HN 1.526 nan 8.210 nan 0.000 0.439 22 G N 5.463 114.151 108.800 -0.186 0.000 2.352 22 G HA2 0.067 4.029 3.960 0.003 0.000 0.324 22 G HA3 0.067 4.029 3.960 0.003 0.000 0.324 22 G C -3.139 171.554 174.900 -0.344 0.000 1.249 22 G CA -0.596 44.031 45.100 -0.788 0.000 1.053 22 G HN 0.572 nan 8.290 nan 0.000 0.492 23 P HA 0.704 nan 4.420 nan 0.000 0.274 23 P C -0.729 176.095 177.300 -0.793 0.000 1.246 23 P CA -0.215 62.623 63.100 -0.436 0.000 0.795 23 P CB 0.327 31.925 31.700 -0.170 0.000 1.006 24 F N -0.994 118.633 119.950 -0.538 0.000 2.620 24 F HA 0.345 4.874 4.527 0.002 0.000 0.320 24 F C 0.145 175.592 175.800 -0.588 0.000 1.069 24 F CA -0.777 56.870 58.000 -0.588 0.000 0.953 24 F CB 1.345 39.884 39.000 -0.768 0.000 1.322 24 F HN 0.079 nan 8.300 nan 0.000 0.479 25 D N 0.677 121.058 120.400 -0.031 0.000 2.249 25 D HA 0.491 5.133 4.640 0.003 0.000 0.246 25 D C 0.326 176.702 176.300 0.126 0.000 1.114 25 D CA 0.003 54.036 54.000 0.054 0.000 0.854 25 D CB 1.870 42.715 40.800 0.075 0.000 1.132 25 D HN 0.591 nan 8.370 nan 0.000 0.461 26 A N 2.748 125.678 122.820 0.184 0.000 1.973 26 A HA 0.162 4.483 4.320 0.003 0.000 0.210 26 A C -0.214 177.031 177.584 -0.566 0.000 1.200 26 A CA 0.798 52.720 52.037 -0.191 0.000 0.707 26 A CB 0.077 18.943 19.000 -0.223 0.000 0.862 26 A HN 0.581 nan 8.150 nan 0.000 0.461 27 Y N -0.904 119.517 120.300 0.201 0.000 2.588 27 Y HA 0.470 5.021 4.550 0.002 0.000 0.343 27 Y C 0.565 176.534 175.900 0.115 0.000 1.065 27 Y CA -0.750 57.436 58.100 0.142 0.000 1.038 27 Y CB 1.261 39.802 38.460 0.135 0.000 1.297 27 Y HN 0.118 nan 8.280 nan 0.000 0.467 28 S N 0.563 116.412 115.700 0.249 0.000 2.584 28 S HA 0.180 4.651 4.470 0.003 0.000 0.270 28 S C -2.203 172.490 174.600 0.154 0.000 1.346 28 S CA -0.833 57.465 58.200 0.164 0.000 1.018 28 S CB 1.204 64.474 63.200 0.118 0.000 0.899 28 S HN 0.464 nan 8.310 nan 0.000 0.542 29 P HA -0.031 nan 4.420 nan 0.000 0.218 29 P C 0.956 178.296 177.300 0.065 0.000 1.149 29 P CA 1.086 64.244 63.100 0.097 0.000 0.817 29 P CB 0.026 31.775 31.700 0.081 0.000 0.785 30 E N -0.275 119.958 120.200 0.055 0.000 2.047 30 E HA -0.188 4.164 4.350 0.003 0.000 0.191 30 E C 2.048 178.650 176.600 0.005 0.000 0.987 30 E CA 1.097 57.515 56.400 0.029 0.000 0.799 30 E CB -0.804 28.914 29.700 0.030 0.000 0.752 30 E HN 0.388 nan 8.360 nan 0.000 0.449 31 E N 0.064 120.274 120.200 0.017 0.000 2.058 31 E HA -0.276 4.076 4.350 0.003 0.000 0.194 31 E C 1.985 178.506 176.600 -0.132 0.000 0.997 31 E CA 1.493 57.873 56.400 -0.032 0.000 0.801 31 E CB -0.091 29.633 29.700 0.041 0.000 0.746 31 E HN 0.133 nan 8.360 nan 0.000 0.450 32 M N 1.060 120.609 119.600 -0.085 0.000 2.117 32 M HA -0.154 4.327 4.480 0.003 0.000 0.262 32 M C 2.336 178.562 176.300 -0.124 0.000 1.065 32 M CA 2.900 58.092 55.300 -0.181 0.000 1.114 32 M CB -0.446 32.148 32.600 -0.011 0.000 1.361 32 M HN 0.106 nan 8.290 nan 0.000 0.408 33 K N -0.540 119.845 120.400 -0.026 0.000 2.063 33 K HA -0.176 4.145 4.320 0.003 0.000 0.208 33 K C 1.931 178.509 176.600 -0.036 0.000 1.048 33 K CA 2.005 58.305 56.287 0.022 0.000 0.928 33 K CB -1.335 31.186 32.500 0.035 0.000 0.713 33 K HN 0.580 nan 8.250 nan 0.000 0.442 34 E N 0.257 120.402 120.200 -0.090 0.000 2.072 34 E HA -0.064 4.288 4.350 0.003 0.000 0.190 34 E C 2.253 178.727 176.600 -0.210 0.000 0.982 34 E CA 1.846 58.170 56.400 -0.127 0.000 0.803 34 E CB -0.490 29.143 29.700 -0.113 0.000 0.755 34 E HN 0.551 nan 8.360 nan 0.000 0.453 35 T N 0.233 114.600 114.554 -0.311 0.000 2.777 35 T HA -0.140 4.211 4.350 0.003 0.000 0.266 35 T C 1.408 175.857 174.700 -0.420 0.000 1.040 35 T CA 1.206 62.999 62.100 -0.512 0.000 1.141 35 T CB -0.534 67.775 68.868 -0.931 0.000 0.868 35 T HN 0.443 nan 8.240 nan 0.000 0.444 36 W N 2.194 123.191 121.300 -0.505 0.000 2.388 36 W HA -0.067 4.594 4.660 0.002 0.000 0.294 36 W C 2.213 178.605 176.519 -0.211 0.000 1.212 36 W CA 0.920 58.047 57.345 -0.363 0.000 1.271 36 W CB -0.108 29.211 29.460 -0.234 0.000 1.126 36 W HN 0.203 nan 8.180 nan 0.000 0.535 37 K N 0.704 120.920 120.400 -0.307 0.000 2.063 37 K HA -0.222 4.099 4.320 0.003 0.000 0.208 37 K C 2.231 178.594 176.600 -0.396 0.000 1.048 37 K CA 1.710 57.775 56.287 -0.369 0.000 0.928 37 K CB -0.177 32.207 32.500 -0.193 0.000 0.713 37 K HN 0.122 nan 8.250 nan 0.000 0.442 38 R N -0.561 119.745 120.500 -0.323 0.000 2.062 38 R HA -0.050 4.292 4.340 0.003 0.000 0.229 38 R C 2.392 178.501 176.300 -0.317 0.000 1.128 38 R CA 1.748 57.681 56.100 -0.279 0.000 0.960 38 R CB -0.458 29.707 30.300 -0.226 0.000 0.855 38 R HN 0.202 nan 8.270 nan 0.000 0.432 39 T N 0.889 115.231 114.554 -0.354 0.000 2.746 39 T HA -0.166 4.186 4.350 0.003 0.000 0.267 39 T C 1.761 176.210 174.700 -0.419 0.000 1.039 39 T CA 1.291 63.233 62.100 -0.264 0.000 1.142 39 T CB -0.191 68.628 68.868 -0.082 0.000 0.866 39 T HN 0.282 nan 8.240 nan 0.000 0.444 40 R N 0.636 120.557 120.500 -0.966 0.000 2.103 40 R HA -0.083 4.258 4.340 0.003 0.000 0.242 40 R C 2.244 178.247 176.300 -0.494 0.000 1.142 40 R CA 1.404 56.842 56.100 -1.104 0.000 0.960 40 R CB -0.399 28.985 30.300 -1.528 0.000 0.858 40 R HN 0.384 nan 8.270 nan 0.000 0.439 41 L N -0.388 120.596 121.223 -0.398 0.000 2.131 41 L HA -0.030 4.311 4.340 0.003 0.000 0.206 41 L C 2.831 179.596 176.870 -0.175 0.000 1.087 41 L CA 0.999 55.695 54.840 -0.241 0.000 0.767 41 L CB -0.487 41.447 42.059 -0.209 0.000 0.917 41 L HN 0.253 nan 8.230 nan 0.000 0.441 42 R N 0.982 121.378 120.500 -0.173 0.000 2.120 42 R HA -0.129 4.213 4.340 0.003 0.000 0.234 42 R C 2.205 178.458 176.300 -0.079 0.000 1.123 42 R CA 1.122 57.157 56.100 -0.109 0.000 0.975 42 R CB -0.151 30.093 30.300 -0.093 0.000 0.866 42 R HN 0.321 nan 8.270 nan 0.000 0.446 43 L N 0.824 121.990 121.223 -0.095 0.000 2.362 43 L HA -0.126 4.215 4.340 0.003 0.000 0.219 43 L C 2.017 178.855 176.870 -0.054 0.000 1.134 43 L CA 0.574 55.380 54.840 -0.056 0.000 0.807 43 L CB -0.188 41.818 42.059 -0.088 0.000 0.927 43 L HN 0.268 nan 8.230 nan 0.000 0.447 44 L N -0.979 120.199 121.223 -0.075 0.000 2.201 44 L HA -0.106 4.235 4.340 0.003 0.000 0.212 44 L C 0.982 177.830 176.870 -0.037 0.000 1.105 44 L CA 0.493 55.299 54.840 -0.057 0.000 0.775 44 L CB -0.364 41.653 42.059 -0.070 0.000 0.913 44 L HN 0.173 nan 8.230 nan 0.000 0.440 45 D N 0.891 121.269 120.400 -0.037 0.000 2.338 45 D HA 0.034 4.676 4.640 0.003 0.000 0.255 45 D C 0.590 176.883 176.300 -0.011 0.000 1.237 45 D CA 0.066 54.051 54.000 -0.025 0.000 0.883 45 D CB 0.720 41.502 40.800 -0.030 0.000 1.087 45 D HN 0.107 nan 8.370 nan 0.000 0.485 46 R N 1.876 122.373 120.500 -0.004 0.000 2.466 46 R HA 0.040 4.382 4.340 0.003 0.000 0.279 46 R C 1.772 178.073 176.300 0.002 0.000 0.976 46 R CA -0.021 56.083 56.100 0.007 0.000 1.081 46 R CB 0.229 30.540 30.300 0.018 0.000 1.215 46 R HN 0.367 nan 8.270 nan 0.000 0.546 47 S N 0.130 115.827 115.700 -0.005 0.000 2.442 47 S HA -0.116 4.355 4.470 0.003 0.000 0.236 47 S C 1.726 176.320 174.600 -0.010 0.000 1.007 47 S CA 1.077 59.273 58.200 -0.007 0.000 0.965 47 S CB 0.163 63.356 63.200 -0.011 0.000 0.773 47 S HN 0.329 nan 8.310 nan 0.000 0.504 48 A N 0.453 123.265 122.820 -0.014 0.000 2.470 48 A HA 0.790 5.111 4.320 0.003 0.000 0.251 48 A C 0.899 178.464 177.584 -0.032 0.000 1.245 48 A CA 0.072 52.096 52.037 -0.022 0.000 0.932 48 A CB -0.359 18.626 19.000 -0.024 0.000 1.037 48 A HN 0.727 nan 8.150 nan 0.000 0.522 49 A N -0.267 122.537 122.820 -0.027 0.000 2.498 49 A HA 0.508 4.829 4.320 0.003 0.000 0.239 49 A C 1.587 179.109 177.584 -0.104 0.000 1.068 49 A CA 0.355 52.362 52.037 -0.051 0.000 0.766 49 A CB 0.125 19.120 19.000 -0.008 0.000 1.003 49 A HN 1.232 nan 8.150 nan 0.000 0.497 50 A N 1.956 124.632 122.820 -0.240 0.000 1.940 50 A HA -0.040 4.282 4.320 0.003 0.000 0.219 50 A C 0.573 178.010 177.584 -0.244 0.000 1.176 50 A CA 1.108 52.938 52.037 -0.344 0.000 0.631 50 A CB -0.513 18.123 19.000 -0.607 0.000 0.814 50 A HN 0.785 nan 8.150 nan 0.000 0.446 51 Y N -0.376 119.953 120.300 0.048 0.000 2.504 51 Y HA 0.282 4.834 4.550 0.003 0.000 0.339 51 Y C 1.128 177.039 175.900 0.020 0.000 0.974 51 Y CA -1.073 57.045 58.100 0.031 0.000 1.232 51 Y CB 0.989 39.471 38.460 0.036 0.000 1.108 51 Y HN 0.187 nan 8.280 nan 0.000 0.509 52 Q N 1.697 121.585 119.800 0.146 0.000 2.250 52 Q HA 0.031 4.372 4.340 0.003 0.000 0.200 52 Q C 0.810 176.854 176.000 0.073 0.000 0.941 52 Q CA 0.919 56.772 55.803 0.083 0.000 0.872 52 Q CB 0.025 28.794 28.738 0.053 0.000 0.965 52 Q HN 0.934 nan 8.270 nan 0.000 0.480 63 I N 2.159 122.323 120.570 -0.676 0.000 2.530 63 I HA -0.133 4.039 4.170 0.003 0.000 0.257 63 I C 2.400 178.240 176.117 -0.461 0.000 1.179 63 I CA 1.286 61.959 61.300 -1.044 0.000 1.440 63 I CB -0.220 37.405 38.000 -0.625 0.000 1.087 63 I HN 0.187 nan 8.210 nan 0.000 0.440 64 A N 0.901 123.590 122.820 -0.220 0.000 2.070 64 A HA -0.168 4.153 4.320 0.003 0.000 0.220 64 A C 1.856 179.468 177.584 0.047 0.000 1.159 64 A CA 1.461 53.476 52.037 -0.035 0.000 0.656 64 A CB -0.472 18.517 19.000 -0.019 0.000 0.800 64 A HN 0.422 nan 8.150 nan 0.000 0.453 65 N N -0.913 117.788 118.700 0.002 0.000 2.398 65 N HA 0.034 4.775 4.740 0.003 0.000 0.188 65 N C -0.715 175.018 175.510 0.371 0.000 1.122 65 N CA 0.314 53.471 53.050 0.178 0.000 0.866 65 N CB -0.038 38.457 38.487 0.012 0.000 0.970 65 N HN 0.409 nan 8.380 nan 0.000 0.462 66 Y N 1.306 121.676 120.300 0.117 0.000 2.304 66 Y HA 0.144 4.695 4.550 0.002 0.000 0.328 66 Y C 0.796 176.865 175.900 0.282 0.000 1.123 66 Y CA -1.170 57.022 58.100 0.153 0.000 1.218 66 Y CB 0.504 39.080 38.460 0.193 0.000 1.207 66 Y HN -0.000 nan 8.280 nan 0.000 0.495 67 D N 0.738 121.383 120.400 0.408 0.000 2.870 67 D HA -0.190 4.451 4.640 0.003 0.000 0.228 67 D C 1.057 177.498 176.300 0.236 0.000 1.147 67 D CA 0.382 54.629 54.000 0.411 0.000 0.757 67 D CB -0.383 40.657 40.800 0.400 0.000 1.091 67 D HN 0.513 nan 8.370 nan 0.000 0.429 68 R N 0.254 120.986 120.500 0.386 0.000 2.237 68 R HA -0.091 4.251 4.340 0.003 0.000 0.219 68 R C 1.967 178.427 176.300 0.267 0.000 1.080 68 R CA 1.050 57.339 56.100 0.314 0.000 0.995 68 R CB -0.756 29.834 30.300 0.482 0.000 0.875 68 R HN 0.679 nan 8.270 nan 0.000 0.462 69 H N -0.050 119.166 119.070 0.242 0.000 2.518 69 H HA -0.031 4.526 4.556 0.002 0.000 0.289 69 H C 1.583 177.071 175.328 0.267 0.000 1.051 69 H CA 0.780 56.971 56.048 0.237 0.000 1.280 69 H CB -0.515 29.387 29.762 0.234 0.000 1.380 69 H HN 0.178 nan 8.280 nan 0.000 0.566 70 L N 1.192 122.193 121.223 -0.370 0.000 2.478 70 L HA -0.044 4.298 4.340 0.003 0.000 0.223 70 L C 1.823 178.654 176.870 -0.066 0.000 1.140 70 L CA 1.330 56.045 54.840 -0.209 0.000 0.842 70 L CB -0.052 41.806 42.059 -0.334 0.000 0.953 70 L HN 0.430 nan 8.230 nan 0.000 0.452 71 D N -2.283 118.094 120.400 -0.038 0.000 2.473 71 D HA -0.039 4.602 4.640 0.003 0.000 0.242 71 D C 0.216 176.519 176.300 0.005 0.000 1.106 71 D CA -0.167 53.819 54.000 -0.022 0.000 0.854 71 D CB 0.377 41.162 40.800 -0.025 0.000 1.192 71 D HN 0.139 nan 8.370 nan 0.000 0.503 72 D N 0.590 121.022 120.400 0.052 0.000 2.198 72 D HA 0.111 4.752 4.640 0.003 0.000 0.245 72 D C 0.557 176.891 176.300 0.057 0.000 1.079 72 D CA -0.407 53.638 54.000 0.075 0.000 0.854 72 D CB 1.741 42.629 40.800 0.146 0.000 1.148 72 D HN -0.287 nan 8.370 nan 0.000 0.456 73 D N 2.430 122.857 120.400 0.044 0.000 2.104 73 D HA -0.187 4.455 4.640 0.003 0.000 0.194 73 D C 1.457 177.800 176.300 0.072 0.000 0.994 73 D CA 0.911 54.926 54.000 0.026 0.000 0.830 73 D CB -0.205 40.614 40.800 0.032 0.000 0.959 73 D HN 0.489 nan 8.370 nan 0.000 0.452 74 F N 1.142 121.089 119.950 -0.006 0.000 2.146 74 F HA -0.055 4.473 4.527 0.003 0.000 0.298 74 F C 1.999 177.837 175.800 0.064 0.000 1.096 74 F CA 1.061 59.058 58.000 -0.005 0.000 1.275 74 F CB -0.342 38.611 39.000 -0.080 0.000 1.008 74 F HN -0.107 nan 8.300 nan 0.000 0.480 75 L N 0.041 121.193 121.223 -0.117 0.000 2.093 75 L HA -0.130 4.211 4.340 0.003 0.000 0.208 75 L C 2.808 179.708 176.870 0.051 0.000 1.085 75 L CA 0.991 55.751 54.840 -0.135 0.000 0.755 75 L CB -1.339 40.749 42.059 0.049 0.000 0.904 75 L HN 0.243 nan 8.230 nan 0.000 0.435 76 A N -0.575 122.307 122.820 0.104 0.000 1.940 76 A HA -0.249 4.072 4.320 0.003 0.000 0.219 76 A C 2.579 180.234 177.584 0.120 0.000 1.176 76 A CA 2.192 54.347 52.037 0.198 0.000 0.631 76 A CB -0.635 18.319 19.000 -0.078 0.000 0.814 76 A HN 0.377 nan 8.150 nan 0.000 0.446 77 S N -1.577 114.109 115.700 -0.023 0.000 2.371 77 S HA -0.199 4.273 4.470 0.003 0.000 0.224 77 S C 2.035 176.599 174.600 -0.060 0.000 1.029 77 S CA 1.311 59.491 58.200 -0.033 0.000 0.978 77 S CB -0.648 62.535 63.200 -0.028 0.000 0.833 77 S HN 0.755 nan 8.310 nan 0.000 0.466 78 H N 1.876 120.770 119.070 -0.293 0.000 2.319 78 H HA -0.096 4.461 4.556 0.003 0.000 0.299 78 H C 2.163 177.457 175.328 -0.057 0.000 1.092 78 H CA 1.948 57.861 56.048 -0.226 0.000 1.302 78 H CB -0.348 29.156 29.762 -0.430 0.000 1.373 78 H HN 0.667 nan 8.280 nan 0.000 0.497 79 I N -1.113 119.401 120.570 -0.094 0.000 2.756 79 I HA -0.148 4.023 4.170 0.003 0.000 0.262 79 I C 1.806 177.874 176.117 -0.081 0.000 1.225 79 I CA 1.016 62.263 61.300 -0.089 0.000 1.472 79 I CB -0.637 37.331 38.000 -0.053 0.000 1.094 79 I HN 0.112 nan 8.210 nan 0.000 0.454 80 C N 1.136 120.388 119.300 -0.081 0.000 2.697 80 C HA 0.261 4.722 4.460 0.003 0.000 0.267 80 C C 1.306 176.209 174.990 -0.144 0.000 1.278 80 C CA -0.604 58.369 59.018 -0.076 0.000 1.708 80 C CB -1.365 26.372 27.740 -0.005 0.000 1.860 80 C HN 0.323 nan 8.230 nan 0.000 0.589 81 R N 2.326 122.688 120.500 -0.230 0.000 2.494 81 R HA -0.007 4.335 4.340 0.003 0.000 0.291 81 R C -1.336 174.797 176.300 -0.277 0.000 0.953 81 R CA -0.186 55.757 56.100 -0.262 0.000 1.098 81 R CB 0.098 30.162 30.300 -0.393 0.000 0.911 81 R HN 0.285 nan 8.270 nan 0.000 0.407 82 P HA -0.133 nan 4.420 nan 0.000 0.218 82 P C 0.472 177.633 177.300 -0.231 0.000 1.148 82 P CA 1.172 64.214 63.100 -0.098 0.000 0.822 82 P CB 0.308 32.077 31.700 0.115 0.000 0.784 83 E N -0.370 119.451 120.200 -0.631 0.000 2.130 83 E HA -0.151 4.201 4.350 0.003 0.000 0.196 83 E C 2.080 178.429 176.600 -0.417 0.000 0.998 83 E CA 1.109 57.004 56.400 -0.842 0.000 0.806 83 E CB -0.768 28.502 29.700 -0.717 0.000 0.738 83 E HN 0.318 nan 8.360 nan 0.000 0.459 84 I N -0.538 119.668 120.570 -0.607 0.000 2.296 84 I HA -0.205 3.966 4.170 0.003 0.000 0.242 84 I C 1.981 177.791 176.117 -0.512 0.000 1.087 84 I CA 0.484 61.340 61.300 -0.739 0.000 1.393 84 I CB -0.149 37.302 38.000 -0.915 0.000 1.093 84 I HN 0.191 nan 8.210 nan 0.000 0.421 85 C N 0.815 119.858 119.300 -0.428 0.000 2.440 85 C HA -0.126 4.335 4.460 0.003 0.000 0.278 85 C C 2.379 177.208 174.990 -0.267 0.000 1.295 85 C CA 0.577 59.371 59.018 -0.372 0.000 1.738 85 C CB -1.009 26.573 27.740 -0.264 0.000 1.987 85 C HN 0.512 nan 8.230 nan 0.000 0.492 86 D N 0.626 120.925 120.400 -0.168 0.000 2.144 86 D HA -0.105 4.536 4.640 0.003 0.000 0.199 86 D C 2.333 178.540 176.300 -0.155 0.000 0.984 86 D CA 1.116 55.055 54.000 -0.102 0.000 0.834 86 D CB -0.371 40.444 40.800 0.025 0.000 0.955 86 D HN 0.553 nan 8.370 nan 0.000 0.465 87 R N 0.087 120.464 120.500 -0.206 0.000 2.093 87 R HA 0.035 4.376 4.340 0.003 0.000 0.224 87 R C 2.351 178.466 176.300 -0.307 0.000 1.101 87 R CA 0.369 56.323 56.100 -0.243 0.000 0.979 87 R CB -0.214 29.932 30.300 -0.256 0.000 0.877 87 R HN 0.059 nan 8.270 nan 0.000 0.441 88 V N 1.474 121.158 119.914 -0.383 0.000 2.427 88 V HA -0.223 3.899 4.120 0.003 0.000 0.248 88 V C 2.280 178.172 176.094 -0.337 0.000 1.051 88 V CA 1.818 63.847 62.300 -0.452 0.000 1.048 88 V CB -0.410 31.006 31.823 -0.677 0.000 0.666 88 V HN 0.374 nan 8.190 nan 0.000 0.456 89 E N 0.244 120.280 120.200 -0.273 0.000 2.110 89 E HA -0.210 4.141 4.350 0.003 0.000 0.193 89 E C 2.305 178.812 176.600 -0.155 0.000 0.988 89 E CA 1.518 57.804 56.400 -0.190 0.000 0.804 89 E CB -0.110 29.499 29.700 -0.152 0.000 0.745 89 E HN 0.574 nan 8.360 nan 0.000 0.458 90 S N 0.145 115.748 115.700 -0.163 0.000 2.400 90 S HA -0.149 4.323 4.470 0.003 0.000 0.232 90 S C 1.831 176.358 174.600 -0.122 0.000 1.025 90 S CA 1.159 59.284 58.200 -0.125 0.000 0.993 90 S CB -0.133 62.989 63.200 -0.130 0.000 0.808 90 S HN 0.312 nan 8.310 nan 0.000 0.478 91 I N 0.115 120.563 120.570 -0.203 0.000 2.429 91 I HA 0.040 4.211 4.170 0.003 0.000 0.247 91 I C 1.612 177.661 176.117 -0.115 0.000 1.099 91 I CA 0.966 62.152 61.300 -0.189 0.000 1.422 91 I CB -0.007 37.734 38.000 -0.431 0.000 1.112 91 I HN 0.178 nan 8.210 nan 0.000 0.430 92 L N -0.148 120.982 121.223 -0.155 0.000 2.590 92 L HA 0.366 4.708 4.340 0.003 0.000 0.227 92 L C 0.971 177.785 176.870 -0.094 0.000 1.099 92 L CA 0.162 54.931 54.840 -0.119 0.000 0.872 92 L CB 0.015 41.975 42.059 -0.165 0.000 1.088 92 L HN 0.447 nan 8.230 nan 0.000 0.479 93 G N 1.058 109.809 108.800 -0.082 0.000 2.627 93 G HA2 -0.187 3.774 3.960 0.003 0.000 0.214 93 G HA3 -0.187 3.774 3.960 0.003 0.000 0.214 93 G C -2.339 172.516 174.900 -0.073 0.000 1.331 93 G CA -0.192 44.879 45.100 -0.049 0.000 0.891 93 G HN -0.014 nan 8.290 nan 0.000 0.539 94 P HA 0.135 nan 4.420 nan 0.000 0.245 94 P C 0.058 177.315 177.300 -0.070 0.000 1.206 94 P CA 0.677 63.745 63.100 -0.053 0.000 0.781 94 P CB 0.181 31.866 31.700 -0.025 0.000 0.994 95 N N 0.062 118.706 118.700 -0.094 0.000 2.549 95 N HA 0.312 5.053 4.740 0.003 0.000 0.281 95 N C -1.372 174.025 175.510 -0.189 0.000 1.084 95 N CA -0.271 52.706 53.050 -0.121 0.000 0.862 95 N CB 2.858 41.285 38.487 -0.100 0.000 1.333 95 N HN -0.222 nan 8.380 nan 0.000 0.523 96 V N 2.650 122.467 119.914 -0.162 0.000 2.841 96 V HA 0.541 4.663 4.120 0.003 0.000 0.310 96 V C -0.243 175.786 176.094 -0.109 0.000 1.090 96 V CA -0.746 61.456 62.300 -0.162 0.000 0.930 96 V CB 2.737 34.478 31.823 -0.136 0.000 1.014 96 V HN 0.391 nan 8.190 nan 0.000 0.425 97 L N 2.793 123.953 121.223 -0.104 0.000 2.334 97 L HA 0.565 4.906 4.340 0.003 0.000 0.276 97 L C -0.209 176.628 176.870 -0.055 0.000 1.014 97 L CA -0.409 54.381 54.840 -0.083 0.000 0.815 97 L CB 1.817 43.818 42.059 -0.097 0.000 1.268 97 L HN 0.727 nan 8.230 nan 0.000 0.428 98 C N 4.127 123.318 119.300 -0.182 0.000 2.281 98 C HA 0.263 4.724 4.460 0.003 0.000 0.336 98 C C 1.143 175.964 174.990 -0.281 0.000 1.217 98 C CA -0.612 58.112 59.018 -0.490 0.000 1.730 98 C CB -0.496 26.846 27.740 -0.664 0.000 2.338 98 C HN 1.008 nan 8.230 nan 0.000 0.521 99 W N 5.898 126.980 121.300 -0.363 0.000 3.013 99 W HA 0.333 4.995 4.660 0.003 0.000 0.280 99 W C 0.360 176.834 176.519 -0.076 0.000 1.249 99 W CA -0.228 57.030 57.345 -0.144 0.000 1.577 99 W CB -0.304 29.029 29.460 -0.212 0.000 1.057 99 W HN 0.630 nan 8.180 nan 0.000 0.613 100 R N 1.998 121.855 120.500 -1.073 0.000 2.594 100 R HA 0.357 4.699 4.340 0.003 0.000 0.265 100 R C -1.223 174.497 176.300 -0.966 0.000 1.070 100 R CA 0.130 55.586 56.100 -1.074 0.000 0.909 100 R CB 1.221 30.342 30.300 -1.966 0.000 1.243 100 R HN -0.001 nan 8.270 nan 0.000 0.455 101 T N -0.373 113.769 114.554 -0.686 0.000 2.906 101 T HA 0.758 5.110 4.350 0.003 0.000 0.295 101 T C -0.960 173.396 174.700 -0.573 0.000 1.061 101 T CA -0.837 60.796 62.100 -0.778 0.000 1.000 101 T CB 1.920 70.345 68.868 -0.738 0.000 1.103 101 T HN 0.585 nan 8.240 nan 0.000 0.486 102 E N 0.673 120.432 120.200 -0.734 0.000 2.321 102 E HA 0.385 4.736 4.350 0.003 0.000 0.281 102 E C -1.477 174.763 176.600 -0.599 0.000 0.910 102 E CA -0.661 55.437 56.400 -0.504 0.000 0.770 102 E CB 1.908 31.272 29.700 -0.559 0.000 1.225 102 E HN 0.547 nan 8.360 nan 0.000 0.417 103 F N 1.429 121.234 119.950 -0.240 0.000 2.399 103 F HA 0.346 4.875 4.527 0.002 0.000 0.342 103 F C 0.086 175.594 175.800 -0.487 0.000 1.106 103 F CA -0.079 57.809 58.000 -0.187 0.000 1.196 103 F CB 0.582 39.583 39.000 0.001 0.000 1.163 103 F HN 0.390 nan 8.300 nan 0.000 0.547 104 F N 4.207 124.190 119.950 0.056 0.000 2.564 104 F HA 0.313 4.842 4.527 0.002 0.000 0.368 104 F C -2.290 173.550 175.800 0.065 0.000 1.127 104 F CA -2.255 55.778 58.000 0.056 0.000 1.170 104 F CB 0.698 39.795 39.000 0.161 0.000 1.397 104 F HN 0.167 nan 8.300 nan 0.000 0.493 105 P HA 0.194 nan 4.420 nan 0.000 0.279 105 P C -0.933 176.324 177.300 -0.073 0.000 1.239 105 P CA -0.533 62.531 63.100 -0.060 0.000 0.789 105 P CB 1.507 33.107 31.700 -0.167 0.000 0.933 106 K N 3.118 123.423 120.400 -0.158 0.000 2.502 106 K HA 0.350 4.672 4.320 0.003 0.000 0.254 106 K C -0.568 175.908 176.600 -0.206 0.000 0.947 106 K CA -0.622 55.635 56.287 -0.050 0.000 0.834 106 K CB 1.268 33.882 32.500 0.189 0.000 1.112 106 K HN 0.417 nan 8.250 nan 0.000 0.427 107 Y N 1.675 122.021 120.300 0.077 0.000 2.376 107 Y HA 0.287 4.838 4.550 0.002 0.000 0.325 107 Y C -1.871 173.792 175.900 -0.395 0.000 1.199 107 Y CA -2.517 55.535 58.100 -0.080 0.000 1.206 107 Y CB 0.263 38.713 38.460 -0.015 0.000 1.229 107 Y HN 0.385 nan 8.280 nan 0.000 0.480 108 P HA 0.042 nan 4.420 nan 0.000 0.262 108 P C 0.706 177.881 177.300 -0.207 0.000 1.182 108 P CA 1.875 64.554 63.100 -0.701 0.000 0.761 108 P CB 0.341 31.876 31.700 -0.275 0.000 0.795 109 G N 2.183 110.935 108.800 -0.080 0.000 2.234 109 G HA2 -0.226 3.736 3.960 0.003 0.000 0.260 109 G HA3 -0.226 3.736 3.960 0.003 0.000 0.260 109 G C 0.089 175.026 174.900 0.063 0.000 0.987 109 G CA -0.171 44.948 45.100 0.031 0.000 0.625 109 G HN 0.493 nan 8.290 nan 0.000 0.532 110 D N 1.977 122.420 120.400 0.073 0.000 2.472 110 D HA 0.380 5.022 4.640 0.003 0.000 0.237 110 D C 1.288 177.652 176.300 0.107 0.000 1.141 110 D CA 0.521 54.587 54.000 0.110 0.000 0.875 110 D CB 0.541 41.429 40.800 0.148 0.000 1.192 110 D HN 0.782 nan 8.370 nan 0.000 0.450 111 E N 0.454 120.697 120.200 0.072 0.000 2.425 111 E HA 0.279 4.631 4.350 0.003 0.000 0.258 111 E C 0.463 177.080 176.600 0.028 0.000 1.151 111 E CA -0.765 55.660 56.400 0.041 0.000 0.958 111 E CB 0.433 30.138 29.700 0.008 0.000 0.968 111 E HN 0.321 nan 8.360 nan 0.000 0.451 112 G N 0.888 109.684 108.800 -0.007 0.000 2.503 112 G HA2 0.184 4.146 3.960 0.003 0.000 0.257 112 G HA3 0.184 4.146 3.960 0.003 0.000 0.257 112 G C -0.385 174.437 174.900 -0.130 0.000 1.214 112 G CA -0.549 44.514 45.100 -0.061 0.000 0.839 112 G HN 0.494 nan 8.290 nan 0.000 0.559 113 T N 2.085 116.545 114.554 -0.157 0.000 2.870 113 T HA 0.107 4.459 4.350 0.003 0.000 0.300 113 T C 0.372 174.942 174.700 -0.216 0.000 0.989 113 T CA -0.061 61.927 62.100 -0.187 0.000 1.139 113 T CB 0.596 69.444 68.868 -0.034 0.000 0.920 113 T HN 0.427 nan 8.240 nan 0.000 0.537 114 D N 1.538 121.877 120.400 -0.102 0.000 2.443 114 D HA -0.020 4.622 4.640 0.003 0.000 0.234 114 D C 0.051 176.278 176.300 -0.122 0.000 1.172 114 D CA 0.091 54.051 54.000 -0.066 0.000 0.878 114 D CB 0.465 41.305 40.800 0.067 0.000 1.204 114 D HN 0.490 nan 8.370 nan 0.000 0.453 115 W N 2.539 123.839 121.300 -0.000 0.000 2.295 115 W HA 0.082 4.744 4.660 0.003 0.000 0.335 115 W C 1.200 177.594 176.519 -0.208 0.000 1.351 115 W CA 0.333 57.660 57.345 -0.030 0.000 1.273 115 W CB 0.200 29.716 29.460 0.093 0.000 1.214 115 W HN 0.310 nan 8.180 nan 0.000 0.563 116 H N 0.609 119.457 119.070 -0.370 0.000 3.014 116 H HA 0.515 5.072 4.556 0.002 0.000 0.337 116 H C -1.509 173.556 175.328 -0.439 0.000 1.320 116 H CA -1.319 54.124 56.048 -1.007 0.000 1.128 116 H CB 1.069 29.646 29.762 -1.975 0.000 1.862 116 H HN 0.519 nan 8.280 nan 0.000 0.536 117 Q N 0.480 120.101 119.800 -0.298 0.000 2.379 117 Q HA 0.767 5.109 4.340 0.003 0.000 0.278 117 Q C -1.457 174.622 176.000 0.131 0.000 1.068 117 Q CA -1.084 54.768 55.803 0.082 0.000 0.816 117 Q CB 3.376 32.279 28.738 0.275 0.000 1.387 117 Q HN 0.854 nan 8.270 nan 0.000 0.413 118 A N 0.900 123.813 122.820 0.155 0.000 2.422 118 A HA 0.541 4.863 4.320 0.003 0.000 0.302 118 A C -0.787 176.856 177.584 0.099 0.000 1.041 118 A CA -0.356 51.670 52.037 -0.019 0.000 0.708 118 A CB 1.489 20.178 19.000 -0.519 0.000 1.257 118 A HN 0.808 nan 8.150 nan 0.000 0.414 119 D N 0.958 121.431 120.400 0.122 0.000 3.208 119 D HA -0.054 4.588 4.640 0.003 0.000 0.281 119 D C 1.697 178.212 176.300 0.358 0.000 1.328 119 D CA 1.900 56.037 54.000 0.229 0.000 1.102 119 D CB 0.329 41.195 40.800 0.110 0.000 1.267 119 D HN 0.536 nan 8.370 nan 0.000 0.405 120 T N -2.418 112.296 114.554 0.266 0.000 3.065 120 T HA 0.141 4.493 4.350 0.003 0.000 0.252 120 T C 0.727 175.680 174.700 0.422 0.000 1.099 120 T CA -0.099 62.177 62.100 0.292 0.000 1.063 120 T CB -0.416 68.555 68.868 0.170 0.000 0.948 120 T HN 0.115 nan 8.240 nan 0.000 0.506 121 F N 0.599 120.673 119.950 0.205 0.000 3.093 121 F HA -0.239 4.289 4.527 0.002 0.000 0.287 121 F C 1.439 177.370 175.800 0.218 0.000 0.882 121 F CA 0.117 58.277 58.000 0.268 0.000 1.063 121 F CB -1.759 37.443 39.000 0.337 0.000 1.097 121 F HN 0.432 nan 8.300 nan 0.000 0.604 122 A N -0.403 122.556 122.820 0.231 0.000 2.275 122 A HA 0.051 4.372 4.320 0.003 0.000 0.212 122 A C 1.895 179.522 177.584 0.073 0.000 1.201 122 A CA 0.630 52.758 52.037 0.150 0.000 0.843 122 A CB -0.347 18.712 19.000 0.099 0.000 0.873 122 A HN 0.529 nan 8.150 nan 0.000 0.492 123 N N 1.669 120.402 118.700 0.055 0.000 2.091 123 N HA -0.183 4.559 4.740 0.003 0.000 0.193 123 N C 1.339 176.736 175.510 -0.188 0.000 1.021 123 N CA 2.327 55.330 53.050 -0.080 0.000 0.862 123 N CB -0.653 37.807 38.487 -0.044 0.000 1.018 123 N HN 0.362 nan 8.380 nan 0.000 0.429 124 A N -0.404 122.348 122.820 -0.114 0.000 2.035 124 A HA 0.184 4.506 4.320 0.003 0.000 0.208 124 A C 2.189 179.700 177.584 -0.122 0.000 1.206 124 A CA 0.843 52.684 52.037 -0.327 0.000 0.773 124 A CB -0.340 18.393 19.000 -0.444 0.000 0.878 124 A HN 0.489 nan 8.150 nan 0.000 0.469 125 S N -2.146 113.572 115.700 0.030 0.000 2.470 125 S HA 0.376 4.847 4.470 0.003 0.000 0.222 125 S C 1.595 176.227 174.600 0.055 0.000 1.024 125 S CA 1.290 59.537 58.200 0.078 0.000 0.931 125 S CB 0.013 63.310 63.200 0.162 0.000 0.791 125 S HN 1.821 nan 8.310 nan 0.000 0.513 126 G N 0.190 109.013 108.800 0.039 0.000 2.195 126 G HA2 0.009 3.970 3.960 0.003 0.000 0.246 126 G HA3 0.009 3.970 3.960 0.003 0.000 0.246 126 G C 0.100 175.030 174.900 0.051 0.000 0.984 126 G CA 0.383 45.501 45.100 0.031 0.000 0.633 126 G HN 1.229 nan 8.290 nan 0.000 0.525 127 K N 0.351 120.801 120.400 0.083 0.000 2.443 127 K HA 0.839 5.161 4.320 0.003 0.000 0.252 127 K C -3.039 173.637 176.600 0.127 0.000 0.933 127 K CA -1.276 55.066 56.287 0.092 0.000 0.792 127 K CB 1.748 34.304 32.500 0.093 0.000 1.185 127 K HN 0.123 nan 8.250 nan 0.000 0.425 128 P HA 0.170 nan 4.420 nan 0.000 0.268 128 P C -0.190 177.179 177.300 0.115 0.000 1.204 128 P CA 0.030 63.202 63.100 0.121 0.000 0.768 128 P CB 1.014 32.765 31.700 0.084 0.000 0.842 129 Q N 1.885 121.748 119.800 0.105 0.000 2.392 129 Q HA 0.208 4.549 4.340 0.003 0.000 0.219 129 Q C 0.582 176.337 176.000 -0.409 0.000 0.895 129 Q CA 0.463 56.235 55.803 -0.050 0.000 0.929 129 Q CB 0.236 29.026 28.738 0.086 0.000 1.077 129 Q HN 0.540 nan 8.270 nan 0.000 0.532 130 I N -1.844 118.538 120.570 -0.313 0.000 2.533 130 I HA 0.547 4.718 4.170 0.003 0.000 0.290 130 I C -1.038 175.059 176.117 -0.035 0.000 1.056 130 I CA -1.100 59.972 61.300 -0.380 0.000 1.057 130 I CB 1.870 39.443 38.000 -0.711 0.000 1.240 130 I HN -0.168 nan 8.210 nan 0.000 0.423 131 I N 4.690 125.268 120.570 0.013 0.000 2.447 131 I HA 0.359 4.530 4.170 0.003 0.000 0.287 131 I C -1.046 175.222 176.117 0.251 0.000 1.023 131 I CA -0.284 61.114 61.300 0.163 0.000 1.083 131 I CB 1.644 39.686 38.000 0.070 0.000 1.245 131 I HN 0.571 nan 8.210 nan 0.000 0.434 132 W N 6.962 128.340 121.300 0.131 0.000 2.251 132 W HA 0.378 5.040 4.660 0.002 0.000 0.329 132 W C -1.995 174.649 176.519 0.208 0.000 1.234 132 W CA -1.507 55.963 57.345 0.208 0.000 1.228 132 W CB -0.189 29.397 29.460 0.209 0.000 1.135 132 W HN 0.171 nan 8.180 nan 0.000 0.576 133 P HA 0.015 nan 4.420 nan 0.000 0.266 133 P C 0.969 178.392 177.300 0.205 0.000 1.193 133 P CA 0.936 64.189 63.100 0.255 0.000 0.770 133 P CB 0.446 32.212 31.700 0.110 0.000 0.836 134 E N 3.343 123.614 120.200 0.119 0.000 2.114 134 E HA -0.297 4.055 4.350 0.003 0.000 0.199 134 E C 1.348 177.987 176.600 0.065 0.000 1.008 134 E CA 1.975 58.420 56.400 0.076 0.000 0.810 134 E CB -1.409 28.313 29.700 0.036 0.000 0.739 134 E HN 0.734 nan 8.360 nan 0.000 0.456 135 N N 0.609 119.341 118.700 0.054 0.000 2.571 135 N HA -0.077 4.665 4.740 0.003 0.000 0.189 135 N C -0.114 175.435 175.510 0.065 0.000 1.154 135 N CA 0.532 53.603 53.050 0.035 0.000 0.907 135 N CB 0.192 38.683 38.487 0.007 0.000 0.977 135 N HN 0.423 nan 8.380 nan 0.000 0.449 136 E N -0.070 120.212 120.200 0.136 0.000 2.216 136 E HA 0.248 4.599 4.350 0.003 0.000 0.279 136 E C 0.089 176.762 176.600 0.122 0.000 0.997 136 E CA -0.089 56.459 56.400 0.246 0.000 0.817 136 E CB 1.284 31.307 29.700 0.539 0.000 1.096 136 E HN 0.537 nan 8.360 nan 0.000 0.393 137 E N 3.301 123.517 120.200 0.026 0.000 2.463 137 E HA 0.176 4.527 4.350 0.003 0.000 0.193 137 E C -0.117 176.096 176.600 -0.646 0.000 1.041 137 E CA 0.015 56.236 56.400 -0.298 0.000 0.879 137 E CB -0.144 29.334 29.700 -0.370 0.000 0.997 137 E HN 0.318 nan 8.360 nan 0.000 0.478 138 F N -1.047 118.592 119.950 -0.518 0.000 2.497 138 F HA 0.742 5.271 4.527 0.003 0.000 0.331 138 F C 1.163 176.160 175.800 -1.339 0.000 1.060 138 F CA -0.818 56.614 58.000 -0.947 0.000 0.989 138 F CB 2.449 40.802 39.000 -1.078 0.000 1.245 138 F HN 0.097 nan 8.300 nan 0.000 0.486 139 G N -0.827 107.388 108.800 -0.974 0.000 2.798 139 G HA2 0.590 4.551 3.960 0.003 0.000 0.286 139 G HA3 0.590 4.551 3.960 0.003 0.000 0.286 139 G C -0.343 174.418 174.900 -0.232 0.000 1.389 139 G CA -0.404 44.256 45.100 -0.734 0.000 0.894 139 G HN 1.155 nan 8.290 nan 0.000 0.488 140 G N -1.354 107.611 108.800 0.275 0.000 2.598 140 G HA2 0.296 4.258 3.960 0.003 0.000 0.244 140 G HA3 0.296 4.258 3.960 0.003 0.000 0.244 140 G C 0.120 175.547 174.900 0.879 0.000 1.302 140 G CA 0.820 46.281 45.100 0.601 0.000 0.903 140 G HN 1.911 nan 8.290 nan 0.000 0.575 141 T N -0.897 114.176 114.554 0.866 0.000 2.900 141 T HA 0.542 4.894 4.350 0.003 0.000 0.303 141 T C -0.314 174.656 174.700 0.450 0.000 1.142 141 T CA -0.651 61.843 62.100 0.657 0.000 1.007 141 T CB 0.981 70.170 68.868 0.535 0.000 1.156 141 T HN 0.828 nan 8.240 nan 0.000 0.490 142 I N 4.022 124.658 120.570 0.110 0.000 2.396 142 I HA 0.247 4.418 4.170 0.003 0.000 0.289 142 I C 0.752 176.823 176.117 -0.076 0.000 1.056 142 I CA 0.057 61.239 61.300 -0.196 0.000 1.365 142 I CB 0.941 38.711 38.000 -0.384 0.000 1.407 142 I HN 0.656 nan 8.210 nan 0.000 0.509 143 T N 6.510 120.901 114.554 -0.272 0.000 2.767 143 T HA 0.422 4.774 4.350 0.003 0.000 0.284 143 T C 0.035 174.542 174.700 -0.322 0.000 0.973 143 T CA -0.374 61.494 62.100 -0.388 0.000 0.996 143 T CB 1.569 69.983 68.868 -0.757 0.000 0.927 143 T HN 0.230 nan 8.240 nan 0.000 0.456 144 V N 4.290 124.171 119.914 -0.055 0.000 2.347 144 V HA 0.381 4.503 4.120 0.003 0.000 0.280 144 V C -0.798 175.428 176.094 0.220 0.000 1.021 144 V CA -1.050 61.320 62.300 0.117 0.000 0.847 144 V CB 1.040 32.905 31.823 0.069 0.000 0.990 144 V HN 0.926 nan 8.190 nan 0.000 0.444 145 W N 4.786 126.206 121.300 0.199 0.000 2.361 145 W HA 0.592 5.253 4.660 0.002 0.000 0.314 145 W C -0.022 176.661 176.519 0.274 0.000 1.041 145 W CA -0.188 57.274 57.345 0.195 0.000 1.241 145 W CB 1.546 31.196 29.460 0.317 0.000 1.279 145 W HN 0.520 nan 8.180 nan 0.000 0.436 146 T N 5.017 119.638 114.554 0.111 0.000 2.795 146 T HA 0.527 4.879 4.350 0.003 0.000 0.282 146 T C -0.009 174.551 174.700 -0.233 0.000 0.980 146 T CA -0.485 61.750 62.100 0.225 0.000 1.012 146 T CB 1.430 70.569 68.868 0.452 0.000 0.936 146 T HN 0.521 nan 8.240 nan 0.000 0.457 147 A N 3.142 126.012 122.820 0.083 0.000 2.376 147 A HA 0.458 4.779 4.320 0.003 0.000 0.298 147 A C 0.691 178.380 177.584 0.175 0.000 1.271 147 A CA -0.411 51.636 52.037 0.016 0.000 0.926 147 A CB -0.580 18.571 19.000 0.251 0.000 1.141 147 A HN 1.041 nan 8.150 nan 0.000 0.539 148 F N 1.512 121.282 119.950 -0.299 0.000 2.615 148 F HA -0.015 4.513 4.527 0.003 0.000 0.297 148 F C 1.698 177.312 175.800 -0.311 0.000 1.124 148 F CA 0.713 58.481 58.000 -0.385 0.000 1.451 148 F CB 0.439 38.938 39.000 -0.835 0.000 1.103 148 F HN 0.648 nan 8.300 nan 0.000 0.569 149 T N -3.314 111.217 114.554 -0.038 0.000 2.910 149 T HA 0.261 4.612 4.350 0.003 0.000 0.287 149 T C -0.544 174.209 174.700 0.089 0.000 1.050 149 T CA -1.131 61.000 62.100 0.053 0.000 1.011 149 T CB 1.872 70.782 68.868 0.070 0.000 1.195 149 T HN -0.272 nan 8.240 nan 0.000 0.540 150 D N 0.949 121.407 120.400 0.096 0.000 2.449 150 D HA 0.444 5.086 4.640 0.003 0.000 0.236 150 D C -0.231 176.128 176.300 0.098 0.000 1.149 150 D CA 0.258 54.313 54.000 0.092 0.000 0.878 150 D CB 0.664 41.503 40.800 0.065 0.000 1.198 150 D HN 0.900 nan 8.370 nan 0.000 0.446 151 A N 1.980 124.865 122.820 0.109 0.000 2.340 151 A HA 0.491 4.812 4.320 0.003 0.000 0.297 151 A C -0.438 177.157 177.584 0.018 0.000 1.195 151 A CA -0.885 51.218 52.037 0.110 0.000 0.769 151 A CB 0.284 19.437 19.000 0.255 0.000 1.163 151 A HN 0.609 nan 8.150 nan 0.000 0.472 152 N N 1.175 119.852 118.700 -0.037 0.000 2.469 152 N HA 0.555 5.296 4.740 0.003 0.000 0.286 152 N C 0.545 175.956 175.510 -0.165 0.000 1.275 152 N CA -0.988 52.005 53.050 -0.095 0.000 0.790 152 N CB 0.698 39.133 38.487 -0.086 0.000 1.446 152 N HN 0.257 nan 8.380 nan 0.000 0.501 153 I N -0.342 120.071 120.570 -0.263 0.000 2.194 153 I HA -0.323 3.849 4.170 0.003 0.000 0.246 153 I C 2.218 178.128 176.117 -0.345 0.000 1.093 153 I CA 1.929 62.931 61.300 -0.496 0.000 1.355 153 I CB -0.493 37.103 38.000 -0.673 0.000 1.046 153 I HN 0.808 nan 8.210 nan 0.000 0.413 154 A N 1.384 124.060 122.820 -0.240 0.000 2.015 154 A HA -0.190 4.132 4.320 0.003 0.000 0.219 154 A C 1.708 179.118 177.584 -0.290 0.000 1.163 154 A CA 1.999 53.921 52.037 -0.193 0.000 0.646 154 A CB -0.598 18.320 19.000 -0.138 0.000 0.806 154 A HN 0.657 nan 8.150 nan 0.000 0.448 155 N N -1.523 116.965 118.700 -0.353 0.000 2.234 155 N HA 0.302 5.043 4.740 0.003 0.000 0.227 155 N C 0.568 175.923 175.510 -0.258 0.000 1.151 155 N CA 0.576 53.222 53.050 -0.673 0.000 0.865 155 N CB -0.168 37.986 38.487 -0.556 0.000 1.066 155 N HN 0.756 nan 8.380 nan 0.000 0.515 156 G N 0.686 109.428 108.800 -0.095 0.000 2.325 156 G HA2 -0.227 3.734 3.960 0.003 0.000 0.248 156 G HA3 -0.227 3.734 3.960 0.003 0.000 0.248 156 G C 0.326 175.259 174.900 0.054 0.000 1.108 156 G CA -0.303 44.829 45.100 0.053 0.000 0.881 156 G HN 0.923 nan 8.290 nan 0.000 0.494 157 C N -0.441 118.874 119.300 0.025 0.000 2.705 157 C HA 0.736 5.198 4.460 0.003 0.000 0.365 157 C C 1.624 176.502 174.990 -0.186 0.000 1.353 157 C CA -1.372 57.608 59.018 -0.064 0.000 2.339 157 C CB -0.054 27.632 27.740 -0.090 0.000 2.576 157 C HN 0.665 nan 8.230 nan 0.000 0.716 158 L N 2.428 123.336 121.223 -0.524 0.000 2.473 158 L HA 0.289 4.631 4.340 0.003 0.000 0.268 158 L C 0.636 177.073 176.870 -0.722 0.000 1.215 158 L CA 0.567 54.947 54.840 -0.766 0.000 0.823 158 L CB 0.059 41.400 42.059 -1.196 0.000 1.099 158 L HN 0.908 nan 8.230 nan 0.000 0.483 159 Q N 1.291 120.599 119.800 -0.818 0.000 2.421 159 Q HA 0.649 4.991 4.340 0.003 0.000 0.280 159 Q C -1.623 174.061 176.000 -0.526 0.000 1.085 159 Q CA -0.778 54.611 55.803 -0.690 0.000 0.807 159 Q CB 2.379 30.799 28.738 -0.531 0.000 1.405 159 Q HN 0.411 nan 8.270 nan 0.000 0.419 160 F N 0.664 120.518 119.950 -0.161 0.000 2.576 160 F HA 0.579 5.108 4.527 0.003 0.000 0.313 160 F C -0.358 175.506 175.800 0.106 0.000 1.078 160 F CA -1.388 56.571 58.000 -0.070 0.000 0.921 160 F CB 2.232 40.975 39.000 -0.428 0.000 1.232 160 F HN 0.373 nan 8.300 nan 0.000 0.459 161 I N 3.938 124.715 120.570 0.346 0.000 2.330 161 I HA 0.281 4.452 4.170 0.003 0.000 0.286 161 I C -2.470 173.754 176.117 0.178 0.000 1.025 161 I CA -2.144 59.239 61.300 0.139 0.000 1.197 161 I CB 1.090 39.035 38.000 -0.092 0.000 1.358 161 I HN 0.139 nan 8.210 nan 0.000 0.467 162 P HA 0.080 nan 4.420 nan 0.000 0.267 162 P C 0.861 178.229 177.300 0.113 0.000 1.200 162 P CA 0.450 63.708 63.100 0.264 0.000 0.772 162 P CB 0.666 32.538 31.700 0.286 0.000 0.855 163 G N 1.717 110.556 108.800 0.065 0.000 2.143 163 G HA2 -0.263 3.698 3.960 0.003 0.000 0.248 163 G HA3 -0.263 3.698 3.960 0.003 0.000 0.248 163 G C 0.637 175.540 174.900 0.005 0.000 0.991 163 G CA 0.601 45.702 45.100 0.002 0.000 0.689 163 G HN 0.662 nan 8.290 nan 0.000 0.522 164 T N -1.689 112.887 114.554 0.037 0.000 3.069 164 T HA 0.217 4.569 4.350 0.003 0.000 0.252 164 T C 1.983 176.698 174.700 0.026 0.000 1.053 164 T CA 0.979 63.100 62.100 0.036 0.000 0.964 164 T CB 0.297 69.210 68.868 0.075 0.000 1.005 164 T HN 0.575 nan 8.240 nan 0.000 0.532 165 Q N 1.804 121.611 119.800 0.011 0.000 2.364 165 Q HA -0.046 4.296 4.340 0.003 0.000 0.207 165 Q C 0.725 176.647 176.000 -0.129 0.000 0.970 165 Q CA 1.106 56.900 55.803 -0.016 0.000 0.888 165 Q CB -0.527 28.217 28.738 0.009 0.000 0.951 165 Q HN 0.456 nan 8.270 nan 0.000 0.469 166 N N 0.216 118.839 118.700 -0.128 0.000 2.203 166 N HA 0.070 4.812 4.740 0.003 0.000 0.207 166 N C -0.661 174.763 175.510 -0.142 0.000 1.130 166 N CA 0.133 53.078 53.050 -0.174 0.000 0.861 166 N CB 1.106 39.489 38.487 -0.173 0.000 1.005 166 N HN 0.055 nan 8.380 nan 0.000 0.507 167 S N 1.014 116.651 115.700 -0.105 0.000 2.789 167 S HA 0.394 4.865 4.470 0.003 0.000 0.286 167 S C -0.787 173.749 174.600 -0.105 0.000 1.153 167 S CA -0.620 57.515 58.200 -0.110 0.000 1.084 167 S CB 0.549 63.689 63.200 -0.101 0.000 1.036 167 S HN 0.059 nan 8.310 nan 0.000 0.484 168 M N 4.746 124.277 119.600 -0.116 0.000 2.217 168 M HA 0.448 4.930 4.480 0.003 0.000 0.354 168 M C 0.609 176.762 176.300 -0.245 0.000 1.225 168 M CA 0.574 55.816 55.300 -0.097 0.000 1.137 168 M CB 0.434 32.998 32.600 -0.059 0.000 1.576 168 M HN 0.589 nan 8.290 nan 0.000 0.461 169 N N 3.010 121.491 118.700 -0.366 0.000 2.220 169 N HA 0.096 4.837 4.740 0.003 0.000 0.195 169 N C -1.243 173.668 175.510 -0.997 0.000 1.123 169 N CA 0.340 52.834 53.050 -0.927 0.000 0.874 169 N CB 0.387 37.994 38.487 -1.467 0.000 0.995 169 N HN 0.571 nan 8.380 nan 0.000 0.498 170 Y N -0.021 120.169 120.300 -0.183 0.000 2.562 170 Y HA 0.412 4.963 4.550 0.003 0.000 0.343 170 Y C -0.238 175.607 175.900 -0.093 0.000 1.025 170 Y CA -1.311 56.732 58.100 -0.095 0.000 1.082 170 Y CB 1.417 39.923 38.460 0.077 0.000 1.264 170 Y HN -0.246 nan 8.280 nan 0.000 0.478 171 D N 1.126 121.554 120.400 0.046 0.000 2.462 171 D HA 0.202 4.843 4.640 0.003 0.000 0.245 171 D C -0.219 176.064 176.300 -0.028 0.000 1.122 171 D CA -0.309 53.684 54.000 -0.012 0.000 0.864 171 D CB 1.073 41.845 40.800 -0.047 0.000 1.098 171 D HN 0.750 nan 8.370 nan 0.000 0.541 172 E N 1.081 121.272 120.200 -0.015 0.000 2.511 172 E HA -0.059 4.292 4.350 0.003 0.000 0.196 172 E C 1.455 178.030 176.600 -0.043 0.000 1.066 172 E CA 0.500 56.875 56.400 -0.043 0.000 0.871 172 E CB 0.300 30.002 29.700 0.003 0.000 0.863 172 E HN 0.536 nan 8.360 nan 0.000 0.520 173 T N -1.682 112.852 114.554 -0.033 0.000 3.081 173 T HA 0.054 4.406 4.350 0.003 0.000 0.255 173 T C 0.939 175.614 174.700 -0.042 0.000 1.113 173 T CA -0.168 61.914 62.100 -0.029 0.000 1.082 173 T CB 0.205 69.061 68.868 -0.020 0.000 0.939 173 T HN -0.166 nan 8.240 nan 0.000 0.506 174 K N 1.682 122.047 120.400 -0.059 0.000 2.276 174 K HA 0.513 4.835 4.320 0.003 0.000 0.259 174 K C 0.527 177.079 176.600 -0.079 0.000 1.001 174 K CA -0.159 56.091 56.287 -0.062 0.000 0.927 174 K CB 0.433 32.892 32.500 -0.067 0.000 0.969 174 K HN 0.419 nan 8.250 nan 0.000 0.490 175 R N 2.545 123.010 120.500 -0.058 0.000 2.312 175 R HA 0.393 4.734 4.340 0.003 0.000 0.311 175 R C 0.287 176.549 176.300 -0.064 0.000 1.004 175 R CA -0.499 55.569 56.100 -0.053 0.000 0.902 175 R CB 0.026 30.318 30.300 -0.013 0.000 1.073 175 R HN 0.788 nan 8.270 nan 0.000 0.457 176 M N 0.582 120.126 119.600 -0.093 0.000 2.393 176 M HA 0.566 5.047 4.480 0.003 0.000 0.316 176 M C 0.019 176.409 176.300 0.151 0.000 1.087 176 M CA -0.764 54.521 55.300 -0.025 0.000 0.937 176 M CB 2.310 34.826 32.600 -0.141 0.000 1.668 176 M HN 0.559 nan 8.290 nan 0.000 0.438 177 T N -0.295 114.399 114.554 0.234 0.000 2.817 177 T HA 0.292 4.643 4.350 0.003 0.000 0.293 177 T C -0.766 174.158 174.700 0.373 0.000 0.964 177 T CA -0.383 61.876 62.100 0.265 0.000 1.085 177 T CB 0.534 69.483 68.868 0.135 0.000 0.921 177 T HN 0.619 nan 8.240 nan 0.000 0.502 178 Y N 2.467 122.873 120.300 0.177 0.000 2.587 178 Y HA 0.274 4.825 4.550 0.002 0.000 0.344 178 Y C 0.677 176.499 175.900 -0.130 0.000 1.061 178 Y CA -0.167 57.762 58.100 -0.286 0.000 1.370 178 Y CB 0.272 38.559 38.460 -0.290 0.000 1.163 178 Y HN 0.868 nan 8.280 nan 0.000 0.527 179 E N 7.824 127.692 120.200 -0.552 0.000 4.230 179 E HA 0.143 4.494 4.350 0.003 0.000 0.216 179 E C -2.090 174.307 176.600 -0.339 0.000 1.132 179 E CA -1.465 54.754 56.400 -0.301 0.000 1.404 179 E CB 0.756 30.388 29.700 -0.113 0.000 1.183 179 E HN 0.549 nan 8.360 nan 0.000 0.431 180 P HA -0.249 nan 4.420 nan 0.000 0.222 180 P C 0.788 178.000 177.300 -0.148 0.000 1.159 180 P CA 1.570 64.480 63.100 -0.318 0.000 0.920 180 P CB 0.331 31.892 31.700 -0.231 0.000 0.793 181 D N -1.869 118.470 120.400 -0.103 0.000 2.117 181 D HA -0.060 4.581 4.640 0.003 0.000 0.198 181 D C 1.932 178.209 176.300 -0.040 0.000 0.982 181 D CA 1.381 55.349 54.000 -0.052 0.000 0.828 181 D CB -0.529 40.251 40.800 -0.033 0.000 0.967 181 D HN 0.064 nan 8.370 nan 0.000 0.464 182 A N -0.170 122.623 122.820 -0.045 0.000 2.123 182 A HA 0.018 4.340 4.320 0.003 0.000 0.214 182 A C 0.706 178.279 177.584 -0.018 0.000 1.152 182 A CA 0.395 52.418 52.037 -0.023 0.000 0.728 182 A CB 0.115 19.106 19.000 -0.015 0.000 0.814 182 A HN 0.091 nan 8.150 nan 0.000 0.464 183 N N 1.597 120.274 118.700 -0.038 0.000 3.301 183 N HA 0.173 4.915 4.740 0.003 0.000 0.289 183 N C -1.198 174.299 175.510 -0.022 0.000 1.343 183 N CA 0.009 53.046 53.050 -0.021 0.000 1.136 183 N CB 0.100 38.572 38.487 -0.025 0.000 1.402 183 N HN 0.366 nan 8.380 nan 0.000 0.516 184 N N -0.407 118.288 118.700 -0.008 0.000 2.491 184 N HA 0.155 4.896 4.740 0.003 0.000 0.274 184 N C -0.433 175.084 175.510 0.011 0.000 1.023 184 N CA -0.219 52.832 53.050 0.001 0.000 0.902 184 N CB 0.710 39.197 38.487 0.000 0.000 1.267 184 N HN 0.058 nan 8.380 nan 0.000 0.503 185 S N 0.439 116.148 115.700 0.016 0.000 3.581 185 S HA -0.144 4.328 4.470 0.003 0.000 0.354 185 S C -0.061 174.552 174.600 0.022 0.000 1.059 185 S CA 0.478 58.691 58.200 0.022 0.000 1.060 185 S CB -1.355 61.861 63.200 0.027 0.000 0.908 185 S HN 0.476 nan 8.310 nan 0.000 0.475 186 V N 1.502 121.429 119.914 0.022 0.000 2.617 186 V HA 0.019 4.141 4.120 0.003 0.000 0.304 186 V C 0.893 177.006 176.094 0.031 0.000 1.040 186 V CA 0.090 62.406 62.300 0.027 0.000 1.149 186 V CB 1.011 32.853 31.823 0.032 0.000 0.914 186 V HN 0.313 nan 8.190 nan 0.000 0.487 187 V N 6.897 126.830 119.914 0.031 0.000 2.432 187 V HA 0.274 4.395 4.120 0.003 0.000 0.271 187 V C 0.274 176.390 176.094 0.038 0.000 1.046 187 V CA -0.399 61.921 62.300 0.033 0.000 0.945 187 V CB 0.852 32.692 31.823 0.029 0.000 0.992 187 V HN 0.860 nan 8.190 nan 0.000 0.471 188 K N 4.039 124.467 120.400 0.046 0.000 2.483 188 K HA 0.391 4.712 4.320 0.003 0.000 0.256 188 K C -0.640 175.991 176.600 0.053 0.000 0.961 188 K CA -0.783 55.537 56.287 0.055 0.000 0.873 188 K CB 1.368 33.917 32.500 0.081 0.000 1.107 188 K HN 0.639 nan 8.250 nan 0.000 0.432 189 D N 2.291 122.711 120.400 0.033 0.000 2.686 189 D HA -0.204 4.438 4.640 0.003 0.000 0.235 189 D C 0.839 177.158 176.300 0.032 0.000 1.160 189 D CA 1.844 55.856 54.000 0.020 0.000 0.645 189 D CB -1.111 39.692 40.800 0.006 0.000 1.039 189 D HN 1.119 nan 8.370 nan 0.000 0.423 190 G N -2.192 106.627 108.800 0.032 0.000 2.148 190 G HA2 -0.228 3.733 3.960 0.003 0.000 0.254 190 G HA3 -0.228 3.733 3.960 0.003 0.000 0.254 190 G C 0.196 175.122 174.900 0.045 0.000 0.981 190 G CA 0.266 45.387 45.100 0.034 0.000 0.670 190 G HN 0.739 nan 8.290 nan 0.000 0.528 191 V N 0.410 120.352 119.914 0.048 0.000 2.623 191 V HA 0.461 4.583 4.120 0.003 0.000 0.304 191 V C 0.601 176.716 176.094 0.036 0.000 1.054 191 V CA -1.291 61.038 62.300 0.047 0.000 0.882 191 V CB 1.749 33.600 31.823 0.046 0.000 1.002 191 V HN 0.357 nan 8.190 nan 0.000 0.424 192 R N 4.363 124.884 120.500 0.035 0.000 2.446 192 R HA 0.409 4.750 4.340 0.003 0.000 0.314 192 R C -0.262 176.044 176.300 0.009 0.000 1.003 192 R CA 0.152 56.268 56.100 0.028 0.000 1.018 192 R CB 0.304 30.625 30.300 0.035 0.000 0.945 192 R HN 0.601 nan 8.270 nan 0.000 0.419 193 R N 0.997 121.500 120.500 0.005 0.000 2.740 193 R HA 0.651 4.993 4.340 0.003 0.000 0.273 193 R C -0.390 175.905 176.300 -0.009 0.000 0.998 193 R CA -0.928 55.159 56.100 -0.022 0.000 0.900 193 R CB 2.547 32.827 30.300 -0.033 0.000 1.223 193 R HN 0.723 nan 8.270 nan 0.000 0.466 194 G N 0.295 109.067 108.800 -0.046 0.000 2.606 194 G HA2 0.508 4.469 3.960 0.003 0.000 0.300 194 G HA3 0.508 4.469 3.960 0.003 0.000 0.300 194 G C -1.962 172.889 174.900 -0.082 0.000 1.360 194 G CA -0.517 44.575 45.100 -0.013 0.000 0.783 194 G HN 0.398 nan 8.290 nan 0.000 0.484 195 F N 1.166 121.000 119.950 -0.192 0.000 2.584 195 F HA 0.424 4.953 4.527 0.003 0.000 0.328 195 F C 0.079 175.921 175.800 0.070 0.000 1.407 195 F CA -0.838 57.012 58.000 -0.250 0.000 1.145 195 F CB -0.067 39.012 39.000 0.131 0.000 1.440 195 F HN 0.435 nan 8.300 nan 0.000 0.580 196 F N 1.575 121.603 119.950 0.130 0.000 3.067 196 F HA -0.250 4.278 4.527 0.002 0.000 0.279 196 F C 1.321 177.219 175.800 0.163 0.000 0.945 196 F CA 0.799 58.877 58.000 0.131 0.000 0.948 196 F CB -1.541 37.505 39.000 0.077 0.000 0.898 196 F HN 0.623 nan 8.300 nan 0.000 0.746 197 G N -2.604 106.221 108.800 0.042 0.000 2.436 197 G HA2 -0.264 3.697 3.960 0.003 0.000 0.204 197 G HA3 -0.264 3.697 3.960 0.003 0.000 0.204 197 G C 0.046 174.743 174.900 -0.338 0.000 1.026 197 G CA -0.197 44.662 45.100 -0.402 0.000 0.658 197 G HN 0.419 nan 8.290 nan 0.000 0.499 198 Y N 1.061 121.459 120.300 0.163 0.000 2.496 198 Y HA 0.670 5.222 4.550 0.002 0.000 0.325 198 Y C 0.100 176.103 175.900 0.171 0.000 1.271 198 Y CA -0.357 57.854 58.100 0.185 0.000 1.368 198 Y CB 0.820 39.475 38.460 0.324 0.000 1.415 198 Y HN 0.080 nan 8.280 nan 0.000 0.527 199 D N -0.799 119.788 120.400 0.312 0.000 2.440 199 D HA 0.104 4.745 4.640 0.003 0.000 0.252 199 D C -0.266 176.116 176.300 0.137 0.000 1.180 199 D CA -0.505 53.614 54.000 0.199 0.000 0.894 199 D CB 0.090 40.970 40.800 0.132 0.000 1.111 199 D HN 0.487 nan 8.370 nan 0.000 0.544 200 Y N 3.080 123.353 120.300 -0.046 0.000 2.483 200 Y HA -0.086 4.465 4.550 0.003 0.000 0.291 200 Y C 1.943 177.846 175.900 0.005 0.000 1.143 200 Y CA 1.279 59.244 58.100 -0.226 0.000 1.289 200 Y CB 0.246 38.367 38.460 -0.566 0.000 0.983 200 Y HN 0.397 nan 8.280 nan 0.000 0.556 201 R N -0.381 120.264 120.500 0.242 0.000 2.159 201 R HA -0.207 4.134 4.340 0.003 0.000 0.237 201 R C 1.949 178.355 176.300 0.176 0.000 1.131 201 R CA 1.454 57.725 56.100 0.285 0.000 0.982 201 R CB -0.295 30.138 30.300 0.221 0.000 0.868 201 R HN 0.519 nan 8.270 nan 0.000 0.453 202 Q N 0.304 120.148 119.800 0.073 0.000 2.364 202 Q HA -0.074 4.267 4.340 0.003 0.000 0.209 202 Q C 1.594 177.581 176.000 -0.021 0.000 0.977 202 Q CA 0.836 56.651 55.803 0.020 0.000 0.885 202 Q CB 0.115 28.851 28.738 -0.003 0.000 0.941 202 Q HN 0.421 nan 8.270 nan 0.000 0.464 203 L N 0.295 121.486 121.223 -0.053 0.000 2.592 203 L HA 0.071 4.412 4.340 0.003 0.000 0.227 203 L C 0.455 177.388 176.870 0.106 0.000 1.127 203 L CA -0.116 54.686 54.840 -0.064 0.000 0.884 203 L CB 0.035 41.882 42.059 -0.355 0.000 1.065 203 L HN 0.161 nan 8.230 nan 0.000 0.457 204 Q N 0.566 120.467 119.800 0.169 0.000 2.315 204 Q HA -0.023 4.318 4.340 0.003 0.000 0.289 204 Q C 1.237 177.168 176.000 -0.115 0.000 1.044 204 Q CA 0.051 55.834 55.803 -0.033 0.000 0.920 204 Q CB 1.279 30.061 28.738 0.075 0.000 1.214 204 Q HN 0.324 nan 8.270 nan 0.000 0.392 205 I N 0.726 121.141 120.570 -0.258 0.000 2.208 205 I HA -0.215 3.956 4.170 0.003 0.000 0.245 205 I C 0.885 176.914 176.117 -0.146 0.000 1.097 205 I CA 1.055 62.233 61.300 -0.204 0.000 1.363 205 I CB 0.062 37.894 38.000 -0.281 0.000 1.051 205 I HN 0.630 nan 8.210 nan 0.000 0.413 206 D N 0.482 120.785 120.400 -0.160 0.000 2.440 206 D HA 0.251 4.892 4.640 0.003 0.000 0.239 206 D C 0.808 177.139 176.300 0.052 0.000 1.084 206 D CA 0.227 54.199 54.000 -0.047 0.000 0.843 206 D CB 1.499 42.274 40.800 -0.041 0.000 1.097 206 D HN 0.187 nan 8.370 nan 0.000 0.531 207 E N 3.302 123.530 120.200 0.047 0.000 2.333 207 E HA -0.185 4.167 4.350 0.003 0.000 0.198 207 E C 1.065 177.723 176.600 0.097 0.000 1.007 207 E CA 1.098 57.543 56.400 0.074 0.000 0.845 207 E CB -0.495 29.232 29.700 0.044 0.000 0.766 207 E HN 0.447 nan 8.360 nan 0.000 0.507 208 N N -1.525 117.234 118.700 0.098 0.000 2.353 208 N HA 0.078 4.820 4.740 0.003 0.000 0.185 208 N C 0.166 175.746 175.510 0.117 0.000 1.098 208 N CA -0.068 53.032 53.050 0.083 0.000 0.872 208 N CB 0.007 38.526 38.487 0.054 0.000 0.970 208 N HN 0.663 nan 8.380 nan 0.000 0.467 209 W N 2.453 123.719 121.300 -0.057 0.000 2.215 209 W HA 0.266 4.928 4.660 0.003 0.000 0.342 209 W C -0.379 176.096 176.519 -0.072 0.000 1.237 209 W CA -0.099 57.199 57.345 -0.078 0.000 1.283 209 W CB 0.693 30.085 29.460 -0.113 0.000 1.131 209 W HN -0.341 nan 8.180 nan 0.000 0.606 210 K N 4.463 124.215 120.400 -1.080 0.000 2.469 210 K HA 0.366 4.688 4.320 0.003 0.000 0.254 210 K C -2.571 172.859 176.600 -1.951 0.000 0.939 210 K CA -1.953 53.633 56.287 -1.168 0.000 0.812 210 K CB 1.222 33.370 32.500 -0.587 0.000 1.301 210 K HN 0.231 nan 8.250 nan 0.000 0.433 211 P HA -0.043 nan 4.420 nan 0.000 0.267 211 P C -0.306 176.527 177.300 -0.778 0.000 1.200 211 P CA 0.015 62.455 63.100 -1.100 0.000 0.772 211 P CB 0.382 31.484 31.700 -0.996 0.000 0.855 212 D N 1.420 121.483 120.400 -0.561 0.000 2.688 212 D HA -0.032 4.609 4.640 0.003 0.000 0.228 212 D C 1.095 177.165 176.300 -0.384 0.000 1.116 212 D CA 0.228 54.002 54.000 -0.376 0.000 1.023 212 D CB -0.513 40.154 40.800 -0.222 0.000 1.100 212 D HN 0.350 nan 8.370 nan 0.000 0.487 213 E N 1.394 121.351 120.200 -0.405 0.000 2.268 213 E HA -0.151 4.200 4.350 0.003 0.000 0.195 213 E C 1.764 178.293 176.600 -0.119 0.000 0.995 213 E CA 0.712 56.933 56.400 -0.299 0.000 0.836 213 E CB 0.145 29.742 29.700 -0.171 0.000 0.763 213 E HN 0.457 nan 8.360 nan 0.000 0.491 214 A N 0.146 122.897 122.820 -0.115 0.000 2.024 214 A HA -0.116 4.205 4.320 0.003 0.000 0.220 214 A C 2.147 179.706 177.584 -0.041 0.000 1.164 214 A CA 1.562 53.564 52.037 -0.059 0.000 0.643 214 A CB -0.184 18.779 19.000 -0.062 0.000 0.806 214 A HN 0.214 nan 8.150 nan 0.000 0.451 215 S N -0.694 114.966 115.700 -0.067 0.000 2.556 215 S HA 0.475 4.947 4.470 0.003 0.000 0.216 215 S C 0.858 175.459 174.600 0.002 0.000 0.970 215 S CA 0.174 58.356 58.200 -0.031 0.000 0.912 215 S CB -0.175 62.999 63.200 -0.044 0.000 0.790 215 S HN 0.727 nan 8.310 nan 0.000 0.504 216 A N 1.967 124.789 122.820 0.004 0.000 2.407 216 A HA 0.537 4.858 4.320 0.003 0.000 0.248 216 A C 0.226 177.863 177.584 0.089 0.000 1.082 216 A CA -0.358 51.733 52.037 0.091 0.000 0.785 216 A CB 0.221 19.345 19.000 0.206 0.000 1.020 216 A HN 0.482 nan 8.150 nan 0.000 0.489 217 V N -0.153 119.808 119.914 0.079 0.000 2.735 217 V HA 0.792 4.914 4.120 0.003 0.000 0.310 217 V C -2.786 173.274 176.094 -0.058 0.000 1.061 217 V CA -2.346 59.976 62.300 0.036 0.000 0.913 217 V CB 1.827 33.687 31.823 0.062 0.000 1.005 217 V HN 0.797 nan 8.190 nan 0.000 0.428 218 P HA 0.420 nan 4.420 nan 0.000 0.277 218 P C -0.858 176.317 177.300 -0.208 0.000 1.240 218 P CA -0.400 62.676 63.100 -0.040 0.000 0.798 218 P CB 1.360 33.089 31.700 0.047 0.000 0.979 219 M N 1.742 121.147 119.600 -0.325 0.000 2.746 219 M HA 0.204 4.686 4.480 0.003 0.000 0.209 219 M C -0.239 175.920 176.300 -0.236 0.000 1.077 219 M CA -0.239 54.841 55.300 -0.367 0.000 0.695 219 M CB -0.179 31.987 32.600 -0.724 0.000 1.416 219 M HN 0.203 nan 8.290 nan 0.000 0.459 220 Q N 2.088 121.805 119.800 -0.139 0.000 2.392 220 Q HA 0.528 4.869 4.340 0.003 0.000 0.262 220 Q C -0.805 175.172 176.000 -0.039 0.000 1.003 220 Q CA 0.534 56.288 55.803 -0.083 0.000 0.888 220 Q CB 1.183 29.878 28.738 -0.071 0.000 1.260 220 Q HN 0.610 nan 8.270 nan 0.000 0.435 221 M N 1.562 121.173 119.600 0.017 0.000 2.470 221 M HA 0.309 4.790 4.480 0.003 0.000 0.285 221 M C -1.155 175.198 176.300 0.089 0.000 1.213 221 M CA -0.837 54.504 55.300 0.069 0.000 0.901 221 M CB 2.657 35.353 32.600 0.159 0.000 1.718 221 M HN 0.435 nan 8.290 nan 0.000 0.469 222 K N 1.195 121.648 120.400 0.087 0.000 2.118 222 K HA 0.810 5.131 4.320 0.003 0.000 0.267 222 K C -0.203 176.478 176.600 0.136 0.000 0.991 222 K CA -0.770 55.574 56.287 0.095 0.000 0.916 222 K CB 1.275 33.821 32.500 0.076 0.000 1.041 222 K HN 0.693 nan 8.250 nan 0.000 0.455 223 A N 1.300 124.198 122.820 0.130 0.000 2.584 223 A HA 0.315 4.636 4.320 0.003 0.000 0.239 223 A C 1.295 178.994 177.584 0.192 0.000 1.043 223 A CA 0.919 53.047 52.037 0.151 0.000 0.756 223 A CB -1.191 17.878 19.000 0.114 0.000 0.963 223 A HN 1.244 nan 8.150 nan 0.000 0.511 224 G N 1.395 110.361 108.800 0.276 0.000 2.213 224 G HA2 -0.187 3.774 3.960 0.003 0.000 0.226 224 G HA3 -0.187 3.774 3.960 0.003 0.000 0.226 224 G C 0.230 175.366 174.900 0.392 0.000 0.992 224 G CA 0.389 45.727 45.100 0.398 0.000 0.632 224 G HN 0.925 nan 8.290 nan 0.000 0.511 225 Q N -0.416 119.565 119.800 0.302 0.000 2.212 225 Q HA 0.697 5.038 4.340 0.003 0.000 0.238 225 Q C -0.138 176.097 176.000 0.392 0.000 0.955 225 Q CA -0.392 55.553 55.803 0.236 0.000 0.906 225 Q CB 1.054 29.856 28.738 0.108 0.000 1.215 225 Q HN 0.707 nan 8.270 nan 0.000 0.478 226 F N -1.069 119.050 119.950 0.281 0.000 2.599 226 F HA 0.751 5.279 4.527 0.003 0.000 0.311 226 F C -1.351 174.647 175.800 0.331 0.000 1.076 226 F CA -1.446 56.755 58.000 0.335 0.000 0.937 226 F CB 0.923 40.102 39.000 0.298 0.000 1.282 226 F HN 0.369 nan 8.300 nan 0.000 0.460 227 I N 2.930 123.833 120.570 0.556 0.000 2.569 227 I HA 0.615 4.786 4.170 0.003 0.000 0.296 227 I C -1.270 175.225 176.117 0.630 0.000 1.028 227 I CA -1.294 60.297 61.300 0.485 0.000 1.082 227 I CB 1.767 40.022 38.000 0.425 0.000 1.264 227 I HN 0.641 nan 8.210 nan 0.000 0.429 228 I N 8.377 129.277 120.570 0.550 0.000 2.378 228 I HA 0.487 4.658 4.170 0.003 0.000 0.291 228 I C -1.090 175.332 176.117 0.508 0.000 0.992 228 I CA -0.619 60.912 61.300 0.384 0.000 1.154 228 I CB 0.943 39.066 38.000 0.206 0.000 1.315 228 I HN 0.520 nan 8.210 nan 0.000 0.448 229 F N 2.533 122.589 119.950 0.177 0.000 2.654 229 F HA 0.541 5.070 4.527 0.002 0.000 0.308 229 F C -1.358 174.522 175.800 0.133 0.000 1.108 229 F CA -1.362 56.728 58.000 0.149 0.000 0.957 229 F CB 0.638 39.519 39.000 -0.197 0.000 1.309 229 F HN 0.270 nan 8.300 nan 0.000 0.446 230 W N 2.107 123.605 121.300 0.331 0.000 2.181 230 W HA 0.317 4.979 4.660 0.003 0.000 0.335 230 W C 1.675 178.313 176.519 0.198 0.000 1.310 230 W CA 0.376 57.861 57.345 0.233 0.000 1.226 230 W CB 1.433 31.013 29.460 0.200 0.000 1.155 230 W HN 0.816 nan 8.180 nan 0.000 0.565 231 S N -0.588 115.437 115.700 0.542 0.000 2.442 231 S HA -0.215 4.256 4.470 0.003 0.000 0.236 231 S C 1.541 176.412 174.600 0.451 0.000 1.007 231 S CA 1.509 59.990 58.200 0.468 0.000 0.965 231 S CB -0.814 62.772 63.200 0.644 0.000 0.773 231 S HN 0.648 nan 8.310 nan 0.000 0.504 232 T N -0.609 114.185 114.554 0.401 0.000 3.088 232 T HA 0.274 4.626 4.350 0.003 0.000 0.259 232 T C 0.501 175.342 174.700 0.236 0.000 1.122 232 T CA -0.331 61.916 62.100 0.244 0.000 1.095 232 T CB -0.582 68.326 68.868 0.067 0.000 0.930 232 T HN 0.322 nan 8.240 nan 0.000 0.508 233 L N 2.679 124.085 121.223 0.305 0.000 2.453 233 L HA 0.296 4.638 4.340 0.003 0.000 0.272 233 L C 0.341 177.415 176.870 0.340 0.000 1.182 233 L CA -0.249 54.740 54.840 0.249 0.000 0.858 233 L CB 0.113 42.278 42.059 0.176 0.000 1.120 233 L HN 0.170 nan 8.230 nan 0.000 0.474 234 M N 6.557 126.332 119.600 0.291 0.000 2.356 234 M HA 0.127 4.609 4.480 0.003 0.000 0.348 234 M C -0.221 176.395 176.300 0.528 0.000 1.595 234 M CA 0.582 56.109 55.300 0.379 0.000 1.095 234 M CB -0.922 31.842 32.600 0.274 0.000 1.963 234 M HN 0.717 nan 8.290 nan 0.000 0.459 235 H N 1.197 120.411 119.070 0.240 0.000 2.980 235 H HA 0.919 5.476 4.556 0.002 0.000 0.367 235 H C -1.726 173.391 175.328 -0.352 0.000 1.206 235 H CA -1.012 55.046 56.048 0.017 0.000 1.126 235 H CB 1.259 30.952 29.762 -0.114 0.000 1.838 235 H HN 0.672 nan 8.280 nan 0.000 0.552 236 A N 0.932 123.360 122.820 -0.653 0.000 2.506 236 A HA 0.651 4.972 4.320 0.003 0.000 0.305 236 A C -1.074 176.111 177.584 -0.665 0.000 1.166 236 A CA -0.133 51.393 52.037 -0.851 0.000 0.638 236 A CB 1.045 18.941 19.000 -1.840 0.000 1.336 236 A HN 1.308 nan 8.150 nan 0.000 0.493 237 S N -1.135 114.229 115.700 -0.561 0.000 2.595 237 S HA 0.769 5.241 4.470 0.003 0.000 0.281 237 S C -0.943 173.408 174.600 -0.415 0.000 1.117 237 S CA -0.520 57.418 58.200 -0.436 0.000 0.873 237 S CB 0.688 63.766 63.200 -0.202 0.000 1.108 237 S HN 0.776 nan 8.310 nan 0.000 0.477 238 Y N 1.915 122.080 120.300 -0.226 0.000 2.426 238 Y HA 0.330 4.882 4.550 0.003 0.000 0.344 238 Y C -1.687 174.165 175.900 -0.079 0.000 1.256 238 Y CA -1.146 56.870 58.100 -0.141 0.000 1.451 238 Y CB 0.335 38.722 38.460 -0.121 0.000 1.342 238 Y HN 0.523 nan 8.280 nan 0.000 0.600 239 P HA -0.043 nan 4.420 nan 0.000 0.274 239 P C -0.878 176.517 177.300 0.158 0.000 1.246 239 P CA 0.010 63.183 63.100 0.121 0.000 0.795 239 P CB 0.606 32.367 31.700 0.101 0.000 1.006 240 H N 1.283 120.395 119.070 0.069 0.000 2.761 240 H HA 0.138 4.696 4.556 0.002 0.000 0.284 240 H C 1.133 176.494 175.328 0.056 0.000 1.105 240 H CA 0.094 56.180 56.048 0.064 0.000 1.352 240 H CB 0.422 30.228 29.762 0.074 0.000 1.423 240 H HN 0.317 nan 8.280 nan 0.000 0.464 241 S N 2.834 118.685 115.700 0.252 0.000 2.474 241 S HA -0.039 4.433 4.470 0.003 0.000 0.235 241 S C 1.692 176.426 174.600 0.222 0.000 0.997 241 S CA 0.615 58.921 58.200 0.176 0.000 0.949 241 S CB -0.179 63.062 63.200 0.069 0.000 0.766 241 S HN 0.935 nan 8.310 nan 0.000 0.517 242 G N 0.962 110.016 108.800 0.423 0.000 2.143 242 G HA2 -0.305 3.657 3.960 0.003 0.000 0.249 242 G HA3 -0.305 3.657 3.960 0.003 0.000 0.249 242 G C 0.464 175.468 174.900 0.174 0.000 0.981 242 G CA 0.482 45.733 45.100 0.252 0.000 0.665 242 G HN 0.594 nan 8.290 nan 0.000 0.528 243 E N 0.062 120.347 120.200 0.142 0.000 2.110 243 E HA 0.072 4.423 4.350 0.003 0.000 0.193 243 E C 1.596 178.252 176.600 0.094 0.000 0.988 243 E CA 1.087 57.536 56.400 0.082 0.000 0.804 243 E CB 0.039 29.762 29.700 0.038 0.000 0.745 243 E HN 0.452 nan 8.360 nan 0.000 0.458 244 S N -0.367 115.418 115.700 0.143 0.000 2.565 244 S HA 0.100 4.571 4.470 0.003 0.000 0.290 244 S C 0.457 175.187 174.600 0.217 0.000 1.150 244 S CA -0.727 57.564 58.200 0.151 0.000 1.058 244 S CB 1.195 64.469 63.200 0.123 0.000 1.032 244 S HN -0.043 nan 8.310 nan 0.000 0.510 245 Q N 1.785 121.672 119.800 0.144 0.000 2.360 245 Q HA 0.230 4.572 4.340 0.003 0.000 0.202 245 Q C -0.346 175.741 176.000 0.144 0.000 0.915 245 Q CA 0.419 56.292 55.803 0.117 0.000 0.943 245 Q CB 0.189 28.971 28.738 0.075 0.000 1.064 245 Q HN 0.711 nan 8.270 nan 0.000 0.511 246 E N 1.248 121.562 120.200 0.191 0.000 2.266 246 E HA 0.225 4.576 4.350 0.003 0.000 0.277 246 E C 0.163 176.946 176.600 0.305 0.000 1.018 246 E CA -0.391 56.133 56.400 0.208 0.000 0.840 246 E CB 1.171 30.973 29.700 0.170 0.000 1.082 246 E HN 0.171 nan 8.360 nan 0.000 0.395 247 M N 2.498 122.259 119.600 0.269 0.000 2.248 247 M HA 0.144 4.626 4.480 0.003 0.000 0.337 247 M C 0.012 176.444 176.300 0.220 0.000 1.121 247 M CA 0.050 55.489 55.300 0.231 0.000 1.155 247 M CB 0.876 33.598 32.600 0.202 0.000 1.514 247 M HN 0.257 nan 8.290 nan 0.000 0.452 248 R N 4.169 124.782 120.500 0.189 0.000 2.368 248 R HA 0.536 4.878 4.340 0.003 0.000 0.302 248 R C -1.915 174.413 176.300 0.048 0.000 1.002 248 R CA -0.468 55.708 56.100 0.127 0.000 0.929 248 R CB 1.347 31.738 30.300 0.152 0.000 1.073 248 R HN 0.962 nan 8.270 nan 0.000 0.464 249 M N 2.942 122.517 119.600 -0.042 0.000 2.204 249 M HA 0.448 4.929 4.480 0.003 0.000 0.293 249 M C -1.115 174.961 176.300 -0.374 0.000 0.994 249 M CA -0.385 54.805 55.300 -0.183 0.000 0.925 249 M CB 2.092 34.441 32.600 -0.420 0.000 1.577 249 M HN 0.635 nan 8.290 nan 0.000 0.439 250 G N 3.079 111.609 108.800 -0.450 0.000 2.417 250 G HA2 0.671 4.632 3.960 0.003 0.000 0.334 250 G HA3 0.671 4.632 3.960 0.003 0.000 0.334 250 G C -2.065 172.314 174.900 -0.870 0.000 1.150 250 G CA -0.422 43.946 45.100 -1.220 0.000 0.923 250 G HN 0.651 nan 8.290 nan 0.000 0.485 251 F N 1.917 121.063 119.950 -1.341 0.000 2.499 251 F HA 0.677 5.206 4.527 0.003 0.000 0.333 251 F C 0.035 175.419 175.800 -0.693 0.000 1.138 251 F CA -1.172 56.133 58.000 -1.159 0.000 0.945 251 F CB 1.657 39.582 39.000 -1.792 0.000 1.181 251 F HN 0.650 nan 8.300 nan 0.000 0.435 252 A N 4.150 126.445 122.820 -0.874 0.000 2.274 252 A HA 0.656 4.978 4.320 0.003 0.000 0.309 252 A C -0.667 176.385 177.584 -0.887 0.000 1.226 252 A CA -0.236 51.502 52.037 -0.499 0.000 0.853 252 A CB 0.317 19.323 19.000 0.010 0.000 1.146 252 A HN 0.874 nan 8.150 nan 0.000 0.518 253 S N 2.969 118.297 115.700 -0.619 0.000 2.473 253 S HA 0.731 5.203 4.470 0.003 0.000 0.307 253 S C -0.492 173.731 174.600 -0.629 0.000 1.094 253 S CA -0.901 56.867 58.200 -0.719 0.000 1.070 253 S CB 1.271 64.175 63.200 -0.493 0.000 1.019 253 S HN 0.695 nan 8.310 nan 0.000 0.480 254 R N 1.754 121.718 120.500 -0.893 0.000 2.494 254 R HA 0.516 4.858 4.340 0.003 0.000 0.305 254 R C -1.579 174.314 176.300 -0.679 0.000 0.959 254 R CA -0.610 55.104 56.100 -0.643 0.000 0.864 254 R CB 1.306 31.180 30.300 -0.711 0.000 1.159 254 R HN 0.700 nan 8.270 nan 0.000 0.446 255 Y N 0.961 121.210 120.300 -0.085 0.000 2.462 255 Y HA 0.510 5.062 4.550 0.002 0.000 0.346 255 Y C 0.095 176.002 175.900 0.012 0.000 0.976 255 Y CA -1.015 57.052 58.100 -0.054 0.000 1.044 255 Y CB 2.305 40.657 38.460 -0.181 0.000 1.230 255 Y HN 0.330 nan 8.280 nan 0.000 0.455 256 V N -0.175 119.776 119.914 0.062 0.000 3.007 256 V HA 0.759 4.881 4.120 0.003 0.000 0.311 256 V C -3.087 172.788 176.094 -0.366 0.000 1.120 256 V CA -3.328 58.860 62.300 -0.186 0.000 0.980 256 V CB 2.164 33.746 31.823 -0.402 0.000 1.033 256 V HN 0.435 nan 8.190 nan 0.000 0.429 257 P HA 0.131 nan 4.420 nan 0.000 0.268 257 P C 1.067 177.859 177.300 -0.845 0.000 1.208 257 P CA 0.596 63.190 63.100 -0.842 0.000 0.777 257 P CB 0.749 31.557 31.700 -1.486 0.000 0.875 258 S N 1.951 117.284 115.700 -0.612 0.000 2.447 258 S HA -0.173 4.298 4.470 0.003 0.000 0.233 258 S C 1.506 175.910 174.600 -0.327 0.000 1.006 258 S CA 0.824 58.796 58.200 -0.380 0.000 0.957 258 S CB -1.450 61.603 63.200 -0.244 0.000 0.773 258 S HN 0.533 nan 8.310 nan 0.000 0.507 259 F N 1.157 120.984 119.950 -0.206 0.000 2.661 259 F HA 0.440 4.969 4.527 0.003 0.000 0.298 259 F C 0.509 176.185 175.800 -0.206 0.000 1.137 259 F CA -0.692 57.216 58.000 -0.154 0.000 1.454 259 F CB -0.694 38.261 39.000 -0.076 0.000 1.103 259 F HN -0.086 nan 8.300 nan 0.000 0.577 260 V N 2.957 122.682 119.914 -0.315 0.000 2.572 260 V HA -0.061 4.061 4.120 0.003 0.000 0.291 260 V C 0.401 176.349 176.094 -0.244 0.000 1.039 260 V CA -0.493 61.577 62.300 -0.384 0.000 1.055 260 V CB -0.060 31.266 31.823 -0.829 0.000 0.969 260 V HN 0.266 nan 8.190 nan 0.000 0.482 261 H N 3.736 122.752 119.070 -0.090 0.000 2.944 261 H HA 0.208 4.765 4.556 0.003 0.000 0.278 261 H C -0.317 174.908 175.328 -0.172 0.000 1.083 261 H CA -0.232 55.768 56.048 -0.080 0.000 1.479 261 H CB 0.953 30.594 29.762 -0.200 0.000 1.486 261 H HN 0.368 nan 8.280 nan 0.000 0.493 262 V N 5.710 125.602 119.914 -0.037 0.000 2.383 262 V HA 0.009 4.130 4.120 0.003 0.000 0.275 262 V C -0.017 176.069 176.094 -0.014 0.000 1.036 262 V CA -0.546 61.630 62.300 -0.207 0.000 0.889 262 V CB -0.082 31.673 31.823 -0.114 0.000 0.985 262 V HN 0.901 nan 8.190 nan 0.000 0.459 263 Y N 4.215 124.490 120.300 -0.042 0.000 3.037 263 Y HA -0.158 4.393 4.550 0.002 0.000 0.204 263 Y C -1.694 174.231 175.900 0.041 0.000 1.275 263 Y CA -0.601 57.500 58.100 0.002 0.000 1.066 263 Y CB -1.433 37.024 38.460 -0.005 0.000 1.305 263 Y HN 0.537 nan 8.280 nan 0.000 0.499 264 P HA 0.011 nan 4.420 nan 0.000 0.264 264 P C 0.362 177.714 177.300 0.086 0.000 1.193 264 P CA 0.662 63.814 63.100 0.086 0.000 0.763 264 P CB 0.902 32.592 31.700 -0.015 0.000 0.810 265 D N 0.742 121.191 120.400 0.082 0.000 2.689 265 D HA -0.153 4.489 4.640 0.003 0.000 0.237 265 D C -1.072 175.279 176.300 0.085 0.000 1.148 265 D CA 1.147 55.188 54.000 0.069 0.000 0.656 265 D CB -1.346 39.475 40.800 0.035 0.000 1.050 265 D HN 0.246 nan 8.370 nan 0.000 0.426 266 S N -0.141 115.624 115.700 0.109 0.000 2.619 266 S HA 0.400 4.871 4.470 0.003 0.000 0.280 266 S C -0.163 174.482 174.600 0.075 0.000 1.150 266 S CA -0.412 57.847 58.200 0.100 0.000 0.978 266 S CB 1.472 64.748 63.200 0.127 0.000 1.041 266 S HN 0.328 nan 8.310 nan 0.000 0.485 267 D N 0.536 120.999 120.400 0.105 0.000 2.469 267 D HA 0.220 4.862 4.640 0.003 0.000 0.213 267 D C -0.024 176.241 176.300 -0.058 0.000 1.135 267 D CA 0.294 54.343 54.000 0.082 0.000 0.834 267 D CB 0.132 41.033 40.800 0.169 0.000 1.009 267 D HN 0.471 nan 8.370 nan 0.000 0.507 268 H N -0.706 118.313 119.070 -0.084 0.000 3.017 268 H HA 0.663 5.221 4.556 0.003 0.000 0.346 268 H C -0.939 174.313 175.328 -0.125 0.000 1.286 268 H CA -0.988 55.000 56.048 -0.100 0.000 1.120 268 H CB 1.999 31.732 29.762 -0.049 0.000 1.860 268 H HN 0.062 nan 8.280 nan 0.000 0.542 269 I N -1.680 118.878 120.570 -0.021 0.000 2.722 269 I HA 0.628 4.799 4.170 0.003 0.000 0.295 269 I C -1.177 174.957 176.117 0.029 0.000 1.161 269 I CA -0.716 60.591 61.300 0.012 0.000 1.032 269 I CB 2.873 40.878 38.000 0.008 0.000 1.244 269 I HN 0.477 nan 8.210 nan 0.000 0.421 270 E N 4.959 125.196 120.200 0.061 0.000 2.218 270 E HA 0.554 4.905 4.350 0.003 0.000 0.263 270 E C -1.580 175.060 176.600 0.067 0.000 0.879 270 E CA -0.347 56.078 56.400 0.041 0.000 0.762 270 E CB 1.579 31.294 29.700 0.025 0.000 1.166 270 E HN 0.850 nan 8.360 nan 0.000 0.415 271 E N 2.455 122.694 120.200 0.066 0.000 2.403 271 E HA 0.122 4.473 4.350 0.003 0.000 0.280 271 E C -0.957 175.696 176.600 0.089 0.000 1.101 271 E CA -0.924 55.531 56.400 0.091 0.000 0.856 271 E CB 0.210 30.040 29.700 0.217 0.000 1.303 271 E HN 0.530 nan 8.360 nan 0.000 0.441 272 Y N 0.301 120.626 120.300 0.041 0.000 3.396 272 Y HA -0.217 4.335 4.550 0.003 0.000 0.214 272 Y C 1.300 176.786 175.900 -0.690 0.000 1.203 272 Y CA 1.721 59.684 58.100 -0.229 0.000 1.401 272 Y CB -1.881 36.597 38.460 0.031 0.000 1.409 272 Y HN 1.272 nan 8.280 nan 0.000 0.594 273 G N -1.665 106.614 108.800 -0.868 0.000 2.143 273 G HA2 0.016 3.978 3.960 0.003 0.000 0.248 273 G HA3 0.016 3.978 3.960 0.003 0.000 0.248 273 G C 0.455 175.209 174.900 -0.242 0.000 0.991 273 G CA 0.189 44.898 45.100 -0.652 0.000 0.689 273 G HN 1.465 nan 8.290 nan 0.000 0.522 274 G N -1.446 107.252 108.800 -0.170 0.000 2.725 274 G HA2 0.822 4.784 3.960 0.003 0.000 0.288 274 G HA3 0.822 4.784 3.960 0.003 0.000 0.288 274 G C -0.992 173.863 174.900 -0.073 0.000 1.399 274 G CA -0.284 44.755 45.100 -0.102 0.000 0.859 274 G HN 0.693 nan 8.290 nan 0.000 0.479 275 R N -0.620 119.844 120.500 -0.061 0.000 2.548 275 R HA 0.598 4.939 4.340 0.003 0.000 0.280 275 R C -1.443 174.822 176.300 -0.058 0.000 1.061 275 R CA -0.677 55.401 56.100 -0.038 0.000 0.915 275 R CB 1.663 31.966 30.300 0.004 0.000 1.210 275 R HN 0.773 nan 8.270 nan 0.000 0.442 276 I N -0.369 120.136 120.570 -0.109 0.000 2.769 276 I HA 0.505 4.676 4.170 0.003 0.000 0.298 276 I C -0.524 175.466 176.117 -0.212 0.000 1.128 276 I CA -0.792 60.394 61.300 -0.189 0.000 1.031 276 I CB 2.325 40.016 38.000 -0.514 0.000 1.235 276 I HN 0.445 nan 8.210 nan 0.000 0.423 277 S N 4.128 119.701 115.700 -0.212 0.000 2.545 277 S HA 0.460 4.932 4.470 0.003 0.000 0.275 277 S C 0.588 175.067 174.600 -0.203 0.000 1.299 277 S CA -0.605 57.328 58.200 -0.446 0.000 1.048 277 S CB 0.659 63.672 63.200 -0.312 0.000 0.938 277 S HN 0.705 nan 8.310 nan 0.000 0.496 278 L N 4.096 125.168 121.223 -0.252 0.000 2.627 278 L HA 0.171 4.512 4.340 0.003 0.000 0.232 278 L C 2.208 179.133 176.870 0.091 0.000 1.150 278 L CA 0.163 54.989 54.840 -0.024 0.000 0.917 278 L CB -0.421 41.542 42.059 -0.161 0.000 1.104 278 L HN 0.810 nan 8.230 nan 0.000 0.445 279 E N 1.351 121.564 120.200 0.021 0.000 2.097 279 E HA -0.240 4.111 4.350 0.003 0.000 0.196 279 E C 1.460 178.109 176.600 0.080 0.000 1.000 279 E CA 1.436 57.863 56.400 0.046 0.000 0.804 279 E CB 0.244 29.956 29.700 0.020 0.000 0.740 279 E HN 0.395 nan 8.360 nan 0.000 0.454 280 K N -0.420 120.040 120.400 0.099 0.000 2.387 280 K HA 0.006 4.327 4.320 0.003 0.000 0.198 280 K C -0.202 176.432 176.600 0.057 0.000 1.022 280 K CA -0.264 56.055 56.287 0.052 0.000 1.128 280 K CB 0.279 32.781 32.500 0.004 0.000 0.853 280 K HN 0.191 nan 8.250 nan 0.000 0.523 281 Y N 1.088 121.429 120.300 0.068 0.000 2.309 281 Y HA 0.365 4.916 4.550 0.002 0.000 0.327 281 Y C 0.230 176.185 175.900 0.092 0.000 1.172 281 Y CA -0.048 58.114 58.100 0.103 0.000 1.280 281 Y CB 1.148 39.741 38.460 0.221 0.000 1.234 281 Y HN 0.029 nan 8.280 nan 0.000 0.512 282 G N 2.995 111.136 108.800 -1.098 0.000 2.718 282 G HA2 0.599 4.560 3.960 0.003 0.000 0.295 282 G HA3 0.599 4.560 3.960 0.003 0.000 0.295 282 G C -1.653 172.567 174.900 -1.133 0.000 1.421 282 G CA -0.592 43.973 45.100 -0.892 0.000 0.902 282 G HN 0.937 nan 8.290 nan 0.000 0.501 283 A N -0.193 122.328 122.820 -0.498 0.000 2.366 283 A HA 0.658 4.980 4.320 0.003 0.000 0.249 283 A C -0.055 177.357 177.584 -0.286 0.000 1.084 283 A CA -0.225 51.694 52.037 -0.198 0.000 0.794 283 A CB 0.801 19.817 19.000 0.027 0.000 1.034 283 A HN 1.237 nan 8.150 nan 0.000 0.491 284 V N 1.746 121.480 119.914 -0.299 0.000 2.409 284 V HA 0.268 4.389 4.120 0.003 0.000 0.291 284 V C 0.144 176.093 176.094 -0.242 0.000 1.020 284 V CA -0.416 61.640 62.300 -0.408 0.000 0.848 284 V CB 1.227 32.627 31.823 -0.704 0.000 0.990 284 V HN 0.972 nan 8.190 nan 0.000 0.430 285 Q N 3.105 122.796 119.800 -0.182 0.000 2.348 285 Q HA 0.190 4.532 4.340 0.003 0.000 0.251 285 Q C 0.784 176.726 176.000 -0.096 0.000 1.113 285 Q CA -0.167 55.562 55.803 -0.124 0.000 0.902 285 Q CB 1.158 29.833 28.738 -0.104 0.000 1.333 285 Q HN 0.866 nan 8.270 nan 0.000 0.457 286 V N 2.145 122.013 119.914 -0.077 0.000 3.174 286 V HA 0.290 4.411 4.120 0.003 0.000 0.254 286 V C 0.556 176.611 176.094 -0.067 0.000 1.120 286 V CA 0.471 62.740 62.300 -0.050 0.000 1.114 286 V CB -0.030 31.797 31.823 0.008 0.000 0.756 286 V HN 0.572 nan 8.190 nan 0.000 0.467 287 I N 1.084 121.606 120.570 -0.080 0.000 2.534 287 I HA 0.770 4.942 4.170 0.003 0.000 0.288 287 I C 0.424 176.491 176.117 -0.083 0.000 1.077 287 I CA 0.067 61.314 61.300 -0.089 0.000 1.051 287 I CB 1.509 39.438 38.000 -0.117 0.000 1.234 287 I HN 0.442 nan 8.210 nan 0.000 0.425 288 G N 4.823 113.582 108.800 -0.068 0.000 2.728 288 G HA2 -0.147 3.815 3.960 0.003 0.000 0.294 288 G HA3 -0.147 3.815 3.960 0.003 0.000 0.294 288 G C -0.513 174.353 174.900 -0.057 0.000 1.342 288 G CA 0.101 45.165 45.100 -0.061 0.000 0.866 288 G HN 0.897 nan 8.290 nan 0.000 0.534 289 D N -1.487 118.882 120.400 -0.051 0.000 2.594 289 D HA 0.518 5.160 4.640 0.003 0.000 0.256 289 D C 0.543 176.813 176.300 -0.052 0.000 1.393 289 D CA 1.180 55.151 54.000 -0.048 0.000 0.797 289 D CB -0.095 40.683 40.800 -0.037 0.000 1.110 289 D HN 1.308 nan 8.370 nan 0.000 0.495 290 E N 0.012 120.177 120.200 -0.058 0.000 2.191 290 E HA 0.659 5.010 4.350 0.003 0.000 0.263 290 E C -0.817 175.731 176.600 -0.087 0.000 0.881 290 E CA -0.748 55.615 56.400 -0.061 0.000 0.757 290 E CB 1.677 31.353 29.700 -0.041 0.000 1.147 290 E HN 0.098 nan 8.360 nan 0.000 0.414 291 T N 3.953 118.440 114.554 -0.111 0.000 2.971 291 T HA 0.622 4.974 4.350 0.003 0.000 0.304 291 T C -2.416 172.157 174.700 -0.212 0.000 1.038 291 T CA -0.928 61.075 62.100 -0.163 0.000 1.007 291 T CB 1.622 70.394 68.868 -0.160 0.000 1.055 291 T HN 0.475 nan 8.240 nan 0.000 0.451 292 P HA 0.311 nan 4.420 nan 0.000 0.269 292 P C 1.073 178.088 177.300 -0.475 0.000 1.217 292 P CA -0.001 62.805 63.100 -0.491 0.000 0.783 292 P CB 0.436 31.518 31.700 -1.031 0.000 0.898 293 E N 0.520 120.526 120.200 -0.324 0.000 2.268 293 E HA -0.177 4.175 4.350 0.003 0.000 0.195 293 E C 1.549 178.105 176.600 -0.074 0.000 0.995 293 E CA 1.375 57.690 56.400 -0.143 0.000 0.836 293 E CB -1.553 28.124 29.700 -0.039 0.000 0.763 293 E HN 0.798 nan 8.360 nan 0.000 0.491 294 Y N -0.547 119.777 120.300 0.040 0.000 2.616 294 Y HA 0.245 4.796 4.550 0.003 0.000 0.296 294 Y C 0.508 176.450 175.900 0.071 0.000 1.154 294 Y CA -0.112 58.034 58.100 0.076 0.000 1.325 294 Y CB 0.043 38.590 38.460 0.143 0.000 1.007 294 Y HN -0.026 nan 8.280 nan 0.000 0.542 295 N N 2.210 120.934 118.700 0.041 0.000 2.424 295 N HA 0.222 4.964 4.740 0.003 0.000 0.271 295 N C -0.981 174.557 175.510 0.046 0.000 0.985 295 N CA -0.542 52.557 53.050 0.082 0.000 0.921 295 N CB 1.274 39.756 38.487 -0.009 0.000 1.149 295 N HN 0.280 nan 8.380 nan 0.000 0.492 296 R N 2.537 123.103 120.500 0.110 0.000 2.442 296 R HA 0.312 4.653 4.340 0.003 0.000 0.291 296 R C -0.460 175.842 176.300 0.004 0.000 1.069 296 R CA -0.029 56.113 56.100 0.070 0.000 1.022 296 R CB 0.459 30.830 30.300 0.119 0.000 0.976 296 R HN 0.467 nan 8.270 nan 0.000 0.443 297 L N 4.661 125.862 121.223 -0.037 0.000 2.333 297 L HA 0.550 4.892 4.340 0.003 0.000 0.269 297 L C -0.316 176.504 176.870 -0.082 0.000 1.010 297 L CA -1.264 53.522 54.840 -0.088 0.000 0.818 297 L CB 1.902 43.915 42.059 -0.077 0.000 1.306 297 L HN 0.410 nan 8.230 nan 0.000 0.430 298 V N -2.100 117.741 119.914 -0.121 0.000 2.769 298 V HA 0.591 4.713 4.120 0.003 0.000 0.312 298 V C 0.499 176.631 176.094 0.063 0.000 1.058 298 V CA -0.124 62.169 62.300 -0.012 0.000 0.952 298 V CB 1.383 33.210 31.823 0.007 0.000 1.019 298 V HN 0.926 nan 8.190 nan 0.000 0.445 299 T N -1.322 113.331 114.554 0.165 0.000 2.985 299 T HA 0.386 4.737 4.350 0.003 0.000 0.254 299 T C 0.294 174.933 174.700 -0.102 0.000 1.021 299 T CA 0.385 62.540 62.100 0.093 0.000 0.957 299 T CB -0.356 68.502 68.868 -0.016 0.000 1.047 299 T HN 0.857 nan 8.240 nan 0.000 0.511 300 H N 1.242 120.406 119.070 0.157 0.000 2.961 300 H HA 0.578 5.136 4.556 0.003 0.000 0.371 300 H C 0.031 175.246 175.328 -0.189 0.000 1.190 300 H CA -0.524 55.426 56.048 -0.162 0.000 1.138 300 H CB 1.588 31.285 29.762 -0.108 0.000 1.816 300 H HN 0.209 nan 8.280 nan 0.000 0.551 301 T N -1.926 112.411 114.554 -0.361 0.000 2.748 301 T HA 0.002 4.353 4.350 0.003 0.000 0.304 301 T C 1.500 176.169 174.700 -0.052 0.000 1.041 301 T CA 0.070 62.061 62.100 -0.182 0.000 1.033 301 T CB 0.563 69.287 68.868 -0.240 0.000 0.995 301 T HN 0.815 nan 8.240 nan 0.000 0.536 302 T N -1.449 113.081 114.554 -0.041 0.000 3.025 302 T HA -0.060 4.292 4.350 0.003 0.000 0.270 302 T C 1.426 176.098 174.700 -0.046 0.000 1.126 302 T CA 0.614 62.691 62.100 -0.038 0.000 1.105 302 T CB -0.353 68.490 68.868 -0.042 0.000 0.884 302 T HN 0.711 nan 8.240 nan 0.000 0.522 303 R N 0.371 120.838 120.500 -0.056 0.000 2.468 303 R HA 0.390 4.731 4.340 0.003 0.000 0.280 303 R C 1.556 177.820 176.300 -0.061 0.000 0.963 303 R CA 0.247 56.315 56.100 -0.054 0.000 1.083 303 R CB 0.352 30.623 30.300 -0.048 0.000 1.200 303 R HN 0.506 nan 8.270 nan 0.000 0.541 304 G N 1.910 110.672 108.800 -0.063 0.000 2.136 304 G HA2 -0.308 3.653 3.960 0.003 0.000 0.242 304 G HA3 -0.308 3.653 3.960 0.003 0.000 0.242 304 G C -0.039 174.871 174.900 0.017 0.000 0.989 304 G CA 0.109 45.174 45.100 -0.059 0.000 0.682 304 G HN 0.165 nan 8.290 nan 0.000 0.522 305 K N 1.111 121.474 120.400 -0.062 0.000 2.276 305 K HA 0.536 4.858 4.320 0.003 0.000 0.283 305 K C 0.885 177.334 176.600 -0.252 0.000 1.044 305 K CA -0.372 55.844 56.287 -0.119 0.000 0.944 305 K CB 0.413 32.810 32.500 -0.172 0.000 1.012 305 K HN 0.298 nan 8.250 nan 0.000 0.472 306 K N 2.771 123.047 120.400 -0.205 0.000 2.319 306 K HA 0.094 4.415 4.320 0.003 0.000 0.265 306 K C -0.440 175.926 176.600 -0.391 0.000 1.000 306 K CA 0.008 56.082 56.287 -0.355 0.000 0.943 306 K CB 0.333 32.716 32.500 -0.196 0.000 0.950 306 K HN 0.406 nan 8.250 nan 0.000 0.485 307 F N 2.938 122.804 119.950 -0.139 0.000 2.509 307 F HA 0.069 4.598 4.527 0.002 0.000 0.350 307 F C 0.619 176.373 175.800 -0.077 0.000 1.220 307 F CA 0.116 58.066 58.000 -0.084 0.000 1.151 307 F CB -0.017 38.937 39.000 -0.077 0.000 1.379 307 F HN 0.458 nan 8.300 nan 0.000 0.610 308 E N 1.354 121.580 120.200 0.044 0.000 2.372 308 E HA 0.715 5.067 4.350 0.003 0.000 0.279 308 E C -1.660 174.946 176.600 0.010 0.000 0.946 308 E CA -1.391 55.019 56.400 0.017 0.000 0.769 308 E CB 1.600 31.295 29.700 -0.009 0.000 1.230 308 E HN 0.344 nan 8.360 nan 0.000 0.442 309 A N 2.242 125.066 122.820 0.007 0.000 2.450 309 A HA 0.496 4.818 4.320 0.003 0.000 0.255 309 A C 0.532 178.133 177.584 0.030 0.000 1.096 309 A CA -0.087 51.957 52.037 0.011 0.000 0.778 309 A CB 0.267 19.264 19.000 -0.006 0.000 1.031 309 A HN 0.769 nan 8.150 nan 0.000 0.494 310 V N 0.000 119.947 119.914 0.055 0.000 2.409 310 V HA 0.000 4.122 4.120 0.003 0.000 0.244 310 V CA 0.000 62.338 62.300 0.063 0.000 1.235 310 V CB 0.000 31.861 31.823 0.063 0.000 1.184 310 V HN 0.000 nan 8.190 nan 0.000 0.556