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 2p4w_1_B DATA FIRST_RESID 1 DATA SEQUENCE MGEELNRLLD VLGNETRRRI LFLLTKRPYF VSELSRELGV GQKAVLEHLR DATA SEQUENCE ILEEAGLIES RVEKIPRGRP RKYYMIKKGL RLEILLTPTL FGSEMYEAKG DATA SEQUENCE VRKSPEYEQA KELIKSQEPI NVKMRELAEF LHELNERIRE IIEEKRELEE DATA SEQUENCE ARILIETYIE NTMRRLAEEN RQIIEEIFRD IEKILPPGYA RSLKEKFL VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.228 176.300 -0.120 0.000 1.140 1 M CA 0.000 55.255 55.300 -0.074 0.000 0.988 1 M CB 0.000 32.588 32.600 -0.020 0.000 1.302 2 G N 2.367 111.081 108.800 -0.143 0.000 2.614 2 G HA2 0.165 4.123 3.960 -0.004 0.000 0.239 2 G HA3 0.165 4.123 3.960 -0.004 0.000 0.239 2 G C 0.790 175.624 174.900 -0.110 0.000 1.240 2 G CA 0.156 45.175 45.100 -0.136 0.000 0.842 2 G HN 0.861 nan 8.290 nan 0.000 0.584 3 E N 0.818 120.963 120.200 -0.092 0.000 2.047 3 E HA -0.189 4.158 4.350 -0.004 0.000 0.191 3 E C 1.824 178.388 176.600 -0.061 0.000 0.987 3 E CA 1.411 57.770 56.400 -0.069 0.000 0.799 3 E CB -0.607 29.058 29.700 -0.058 0.000 0.752 3 E HN 0.779 nan 8.360 nan 0.000 0.449 4 E N 1.188 121.353 120.200 -0.059 0.000 2.033 4 E HA -0.205 4.142 4.350 -0.004 0.000 0.199 4 E C 2.425 178.984 176.600 -0.068 0.000 1.011 4 E CA 1.331 57.702 56.400 -0.049 0.000 0.815 4 E CB -0.204 29.474 29.700 -0.037 0.000 0.755 4 E HN 0.265 nan 8.360 nan 0.000 0.451 5 L N 1.248 122.407 121.223 -0.106 0.000 2.010 5 L HA -0.295 4.042 4.340 -0.004 0.000 0.219 5 L C 2.482 179.275 176.870 -0.130 0.000 1.077 5 L CA 1.893 56.633 54.840 -0.166 0.000 0.773 5 L CB -0.761 41.132 42.059 -0.276 0.000 0.892 5 L HN 0.385 nan 8.230 nan 0.000 0.436 6 N N -0.177 118.463 118.700 -0.101 0.000 2.084 6 N HA -0.213 4.525 4.740 -0.004 0.000 0.190 6 N C 1.882 177.370 175.510 -0.036 0.000 1.030 6 N CA 1.400 54.415 53.050 -0.058 0.000 0.849 6 N CB -0.028 38.431 38.487 -0.046 0.000 1.012 6 N HN 0.371 nan 8.380 nan 0.000 0.423 7 R N 0.595 121.073 120.500 -0.036 0.000 2.073 7 R HA -0.037 4.300 4.340 -0.004 0.000 0.234 7 R C 2.491 178.781 176.300 -0.017 0.000 1.134 7 R CA 0.770 56.857 56.100 -0.021 0.000 0.952 7 R CB -0.484 29.804 30.300 -0.020 0.000 0.850 7 R HN 0.252 nan 8.270 nan 0.000 0.433 8 L N 0.790 121.998 121.223 -0.026 0.000 2.012 8 L HA -0.221 4.116 4.340 -0.004 0.000 0.210 8 L C 2.393 179.256 176.870 -0.011 0.000 1.073 8 L CA 1.338 56.167 54.840 -0.019 0.000 0.748 8 L CB -0.357 41.687 42.059 -0.026 0.000 0.891 8 L HN 0.247 nan 8.230 nan 0.000 0.431 9 L N -0.901 120.313 121.223 -0.015 0.000 2.275 9 L HA -0.207 4.131 4.340 -0.004 0.000 0.215 9 L C 1.876 178.754 176.870 0.013 0.000 1.119 9 L CA 0.870 55.714 54.840 0.008 0.000 0.790 9 L CB -0.423 41.649 42.059 0.022 0.000 0.919 9 L HN 0.272 nan 8.230 nan 0.000 0.443 10 D N -0.631 119.772 120.400 0.006 0.000 2.162 10 D HA -0.121 4.517 4.640 -0.004 0.000 0.203 10 D C 2.224 178.531 176.300 0.011 0.000 0.967 10 D CA 0.624 54.630 54.000 0.010 0.000 0.840 10 D CB 0.313 41.118 40.800 0.007 0.000 0.972 10 D HN -0.067 nan 8.370 nan 0.000 0.482 11 V N 0.414 120.332 119.914 0.008 0.000 2.237 11 V HA -0.203 3.914 4.120 -0.004 0.000 0.245 11 V C 2.092 178.188 176.094 0.003 0.000 1.046 11 V CA 1.078 63.384 62.300 0.010 0.000 1.007 11 V CB -0.356 31.471 31.823 0.006 0.000 0.638 11 V HN 0.280 nan 8.190 nan 0.000 0.445 12 L N 1.057 122.281 121.223 0.001 0.000 2.549 12 L HA 0.015 4.352 4.340 -0.004 0.000 0.229 12 L C 2.264 179.130 176.870 -0.006 0.000 1.158 12 L CA 1.787 56.625 54.840 -0.003 0.000 0.842 12 L CB -1.605 40.458 42.059 0.006 0.000 0.952 12 L HN 0.375 nan 8.230 nan 0.000 0.452 13 G N -1.417 107.383 108.800 -0.000 0.000 2.712 13 G HA2 -0.153 3.804 3.960 -0.004 0.000 0.212 13 G HA3 -0.153 3.804 3.960 -0.004 0.000 0.212 13 G C 0.870 175.763 174.900 -0.012 0.000 1.142 13 G CA -0.173 44.928 45.100 0.000 0.000 0.789 13 G HN 0.368 nan 8.290 nan 0.000 0.535 14 N N 0.875 119.562 118.700 -0.022 0.000 2.434 14 N HA 0.049 4.786 4.740 -0.004 0.000 0.272 14 N C 0.863 176.321 175.510 -0.087 0.000 1.040 14 N CA -0.203 52.823 53.050 -0.041 0.000 0.956 14 N CB 1.470 39.939 38.487 -0.030 0.000 1.108 14 N HN 0.268 nan 8.380 nan 0.000 0.481 15 E N 2.375 122.526 120.200 -0.083 0.000 2.150 15 E HA -0.128 4.219 4.350 -0.004 0.000 0.193 15 E C 0.550 177.063 176.600 -0.144 0.000 0.985 15 E CA 1.170 57.515 56.400 -0.092 0.000 0.814 15 E CB 0.309 29.968 29.700 -0.068 0.000 0.752 15 E HN 0.643 nan 8.360 nan 0.000 0.466 16 T N 0.536 114.955 114.554 -0.224 0.000 2.821 16 T HA -0.061 4.287 4.350 -0.004 0.000 0.267 16 T C 1.826 176.300 174.700 -0.376 0.000 1.046 16 T CA 0.924 62.827 62.100 -0.328 0.000 1.139 16 T CB -0.086 68.508 68.868 -0.457 0.000 0.871 16 T HN 0.180 nan 8.240 nan 0.000 0.454 17 R N 0.576 120.840 120.500 -0.394 0.000 2.073 17 R HA 0.123 4.460 4.340 -0.004 0.000 0.229 17 R C 2.776 178.999 176.300 -0.128 0.000 1.120 17 R CA 0.758 56.714 56.100 -0.241 0.000 0.967 17 R CB -0.134 30.082 30.300 -0.139 0.000 0.862 17 R HN 0.286 nan 8.270 nan 0.000 0.436 18 R N 0.610 121.048 120.500 -0.103 0.000 2.094 18 R HA -0.153 4.185 4.340 -0.004 0.000 0.239 18 R C 2.307 178.589 176.300 -0.030 0.000 1.137 18 R CA 1.703 57.774 56.100 -0.048 0.000 0.943 18 R CB -0.251 30.019 30.300 -0.050 0.000 0.850 18 R HN 0.157 nan 8.270 nan 0.000 0.433 19 R N 0.176 120.636 120.500 -0.067 0.000 2.127 19 R HA -0.097 4.240 4.340 -0.004 0.000 0.238 19 R C 2.237 178.518 176.300 -0.032 0.000 1.134 19 R CA 1.270 57.346 56.100 -0.040 0.000 0.975 19 R CB -0.277 29.979 30.300 -0.072 0.000 0.865 19 R HN 0.267 nan 8.270 nan 0.000 0.447 20 I N 0.273 120.791 120.570 -0.088 0.000 2.394 20 I HA -0.247 3.921 4.170 -0.004 0.000 0.251 20 I C 1.878 177.947 176.117 -0.080 0.000 1.136 20 I CA 1.089 62.318 61.300 -0.118 0.000 1.425 20 I CB -0.069 37.855 38.000 -0.127 0.000 1.079 20 I HN 0.141 nan 8.210 nan 0.000 0.425 21 L N -0.797 120.410 121.223 -0.027 0.000 2.217 21 L HA -0.167 4.170 4.340 -0.004 0.000 0.211 21 L C 2.364 179.244 176.870 0.016 0.000 1.107 21 L CA 0.926 55.762 54.840 -0.008 0.000 0.783 21 L CB -0.384 41.681 42.059 0.010 0.000 0.919 21 L HN 0.187 nan 8.230 nan 0.000 0.442 22 F N 0.521 120.423 119.950 -0.080 0.000 2.084 22 F HA -0.193 4.331 4.527 -0.005 0.000 0.296 22 F C 2.194 177.953 175.800 -0.068 0.000 1.111 22 F CA 1.456 59.420 58.000 -0.060 0.000 1.224 22 F CB -0.138 38.830 39.000 -0.054 0.000 0.991 22 F HN -0.151 nan 8.300 nan 0.000 0.471 23 L N 0.045 121.243 121.223 -0.042 0.000 2.013 23 L HA -0.293 4.044 4.340 -0.004 0.000 0.212 23 L C 2.384 179.140 176.870 -0.191 0.000 1.073 23 L CA 1.465 56.170 54.840 -0.225 0.000 0.753 23 L CB -1.062 40.691 42.059 -0.511 0.000 0.890 23 L HN 0.213 nan 8.230 nan 0.000 0.432 24 L N -0.921 120.212 121.223 -0.149 0.000 2.450 24 L HA -0.162 4.175 4.340 -0.004 0.000 0.224 24 L C 2.339 179.194 176.870 -0.024 0.000 1.149 24 L CA 0.792 55.630 54.840 -0.004 0.000 0.816 24 L CB -0.930 41.134 42.059 0.009 0.000 0.932 24 L HN 0.287 nan 8.230 nan 0.000 0.449 25 T N -0.787 113.687 114.554 -0.134 0.000 2.995 25 T HA -0.052 4.296 4.350 -0.004 0.000 0.269 25 T C 1.909 176.522 174.700 -0.144 0.000 1.091 25 T CA 0.811 62.802 62.100 -0.181 0.000 1.128 25 T CB 0.103 68.755 68.868 -0.360 0.000 0.891 25 T HN 0.202 nan 8.240 nan 0.000 0.492 26 K N 1.081 121.421 120.400 -0.101 0.000 2.166 26 K HA 0.171 4.488 4.320 -0.004 0.000 0.201 26 K C 0.983 177.607 176.600 0.040 0.000 1.052 26 K CA 0.696 56.968 56.287 -0.024 0.000 0.969 26 K CB 0.214 32.728 32.500 0.022 0.000 0.761 26 K HN 0.537 nan 8.250 nan 0.000 0.459 27 R N -1.111 119.458 120.500 0.115 0.000 2.829 27 R HA 0.300 4.637 4.340 -0.004 0.000 0.283 27 R C -3.262 173.143 176.300 0.175 0.000 1.013 27 R CA -1.440 54.711 56.100 0.084 0.000 0.848 27 R CB 0.034 30.340 30.300 0.009 0.000 1.291 27 R HN -0.274 nan 8.270 nan 0.000 0.496 28 P HA 0.093 nan 4.420 nan 0.000 0.269 28 P C -1.368 176.013 177.300 0.135 0.000 1.215 28 P CA 0.089 63.275 63.100 0.143 0.000 0.780 28 P CB 0.181 31.916 31.700 0.057 0.000 0.898 29 Y N 0.392 120.711 120.300 0.032 0.000 2.536 29 Y HA 0.505 5.052 4.550 -0.005 0.000 0.347 29 Y C 0.007 175.927 175.900 0.033 0.000 1.000 29 Y CA -0.453 57.693 58.100 0.078 0.000 1.051 29 Y CB 1.156 39.682 38.460 0.110 0.000 1.259 29 Y HN 0.229 nan 8.280 nan 0.000 0.468 30 F N 0.429 120.567 119.950 0.313 0.000 2.399 30 F HA 0.294 4.818 4.527 -0.005 0.000 0.328 30 F C 1.211 177.186 175.800 0.291 0.000 1.084 30 F CA -0.508 57.674 58.000 0.303 0.000 1.053 30 F CB 0.828 39.930 39.000 0.170 0.000 1.209 30 F HN 0.230 nan 8.300 nan 0.000 0.502 31 V N 0.749 120.923 119.914 0.434 0.000 2.392 31 V HA -0.295 3.822 4.120 -0.004 0.000 0.249 31 V C 2.121 178.343 176.094 0.212 0.000 1.059 31 V CA 2.355 64.803 62.300 0.246 0.000 1.051 31 V CB -0.947 30.999 31.823 0.205 0.000 0.658 31 V HN 0.921 nan 8.190 nan 0.000 0.455 32 S N -0.034 115.804 115.700 0.230 0.000 2.368 32 S HA -0.230 4.238 4.470 -0.004 0.000 0.224 32 S C 1.792 176.494 174.600 0.169 0.000 1.029 32 S CA 1.506 59.800 58.200 0.157 0.000 0.988 32 S CB -0.479 62.790 63.200 0.114 0.000 0.838 32 S HN 0.713 nan 8.310 nan 0.000 0.462 33 E N 1.486 121.829 120.200 0.239 0.000 2.058 33 E HA -0.083 4.264 4.350 -0.004 0.000 0.194 33 E C 2.142 178.926 176.600 0.308 0.000 0.997 33 E CA 1.464 58.029 56.400 0.273 0.000 0.801 33 E CB -0.460 29.433 29.700 0.321 0.000 0.746 33 E HN 0.488 nan 8.360 nan 0.000 0.450 34 L N 0.584 121.989 121.223 0.303 0.000 2.046 34 L HA -0.203 4.134 4.340 -0.004 0.000 0.208 34 L C 2.721 179.638 176.870 0.080 0.000 1.077 34 L CA 0.862 55.779 54.840 0.128 0.000 0.747 34 L CB -0.400 41.682 42.059 0.039 0.000 0.896 34 L HN 0.131 nan 8.230 nan 0.000 0.432 35 S N -0.313 115.443 115.700 0.093 0.000 2.353 35 S HA -0.260 4.207 4.470 -0.004 0.000 0.222 35 S C 2.194 176.832 174.600 0.064 0.000 1.035 35 S CA 1.664 59.904 58.200 0.068 0.000 1.025 35 S CB -0.154 63.089 63.200 0.071 0.000 0.902 35 S HN 0.321 nan 8.310 nan 0.000 0.440 36 R N 0.525 121.073 120.500 0.080 0.000 2.070 36 R HA -0.101 4.236 4.340 -0.004 0.000 0.232 36 R C 2.348 178.688 176.300 0.068 0.000 1.138 36 R CA 1.988 58.130 56.100 0.070 0.000 0.936 36 R CB -0.634 29.711 30.300 0.076 0.000 0.839 36 R HN 0.504 nan 8.270 nan 0.000 0.429 37 E N 0.176 120.432 120.200 0.093 0.000 2.086 37 E HA -0.205 4.142 4.350 -0.004 0.000 0.200 37 E C 1.934 178.563 176.600 0.048 0.000 1.012 37 E CA 1.762 58.215 56.400 0.088 0.000 0.812 37 E CB -0.041 29.744 29.700 0.141 0.000 0.743 37 E HN 0.392 nan 8.360 nan 0.000 0.453 38 L N -0.938 120.304 121.223 0.031 0.000 2.446 38 L HA 0.136 4.473 4.340 -0.004 0.000 0.219 38 L C 1.200 178.078 176.870 0.014 0.000 1.116 38 L CA 0.264 55.109 54.840 0.008 0.000 0.844 38 L CB -0.180 41.872 42.059 -0.012 0.000 0.970 38 L HN 0.319 nan 8.230 nan 0.000 0.457 39 G N 0.713 109.529 108.800 0.027 0.000 2.371 39 G HA2 -0.218 3.740 3.960 -0.004 0.000 0.299 39 G HA3 -0.218 3.740 3.960 -0.004 0.000 0.299 39 G C 0.507 175.421 174.900 0.023 0.000 1.014 39 G CA 0.482 45.597 45.100 0.025 0.000 1.097 39 G HN 0.180 nan 8.290 nan 0.000 0.512 40 V N -0.318 119.613 119.914 0.029 0.000 2.854 40 V HA 0.740 4.857 4.120 -0.004 0.000 0.236 40 V C 1.547 177.663 176.094 0.035 0.000 1.157 40 V CA 1.554 63.875 62.300 0.034 0.000 1.187 40 V CB 0.272 32.123 31.823 0.047 0.000 0.949 40 V HN 2.143 nan 8.190 nan 0.000 0.488 41 G N 0.052 108.874 108.800 0.037 0.000 2.801 41 G HA2 -0.037 3.921 3.960 -0.004 0.000 0.648 41 G HA3 -0.037 3.921 3.960 -0.004 0.000 0.648 41 G C -0.322 174.597 174.900 0.031 0.000 1.415 41 G CA -0.143 44.976 45.100 0.031 0.000 0.887 41 G HN 0.121 nan 8.290 nan 0.000 0.627 42 Q N 0.809 120.628 119.800 0.031 0.000 2.291 42 Q HA -0.122 4.215 4.340 -0.004 0.000 0.205 42 Q C 2.658 178.667 176.000 0.015 0.000 0.970 42 Q CA 1.348 57.170 55.803 0.033 0.000 0.876 42 Q CB -0.017 28.749 28.738 0.047 0.000 0.935 42 Q HN 0.719 nan 8.270 nan 0.000 0.455 43 K N 1.209 121.613 120.400 0.006 0.000 1.991 43 K HA -0.134 4.183 4.320 -0.004 0.000 0.212 43 K C 1.923 178.497 176.600 -0.044 0.000 1.049 43 K CA 1.791 58.070 56.287 -0.014 0.000 0.932 43 K CB -0.582 31.911 32.500 -0.013 0.000 0.717 43 K HN 0.113 nan 8.250 nan 0.000 0.441 44 A N 1.549 124.345 122.820 -0.040 0.000 1.898 44 A HA -0.004 4.313 4.320 -0.004 0.000 0.216 44 A C 2.578 180.118 177.584 -0.074 0.000 1.181 44 A CA 1.475 53.455 52.037 -0.095 0.000 0.620 44 A CB -0.610 18.384 19.000 -0.010 0.000 0.819 44 A HN 0.146 nan 8.150 nan 0.000 0.442 45 V N 0.213 120.142 119.914 0.024 0.000 2.261 45 V HA -0.274 3.844 4.120 -0.004 0.000 0.246 45 V C 2.538 178.606 176.094 -0.043 0.000 1.047 45 V CA 1.952 64.280 62.300 0.047 0.000 1.015 45 V CB -0.841 30.993 31.823 0.018 0.000 0.642 45 V HN 0.583 nan 8.190 nan 0.000 0.446 46 L N -0.184 121.002 121.223 -0.061 0.000 2.089 46 L HA -0.268 4.069 4.340 -0.004 0.000 0.213 46 L C 2.672 179.492 176.870 -0.083 0.000 1.079 46 L CA 1.900 56.696 54.840 -0.073 0.000 0.758 46 L CB -0.419 41.630 42.059 -0.017 0.000 0.891 46 L HN 0.408 nan 8.230 nan 0.000 0.433 47 E N -0.871 119.260 120.200 -0.115 0.000 2.072 47 E HA -0.181 4.166 4.350 -0.004 0.000 0.190 47 E C 2.167 178.668 176.600 -0.166 0.000 0.982 47 E CA 1.236 57.541 56.400 -0.159 0.000 0.803 47 E CB -0.010 29.549 29.700 -0.236 0.000 0.755 47 E HN 0.426 nan 8.360 nan 0.000 0.453 48 H N -0.356 118.676 119.070 -0.063 0.000 2.293 48 H HA -0.095 4.458 4.556 -0.004 0.000 0.300 48 H C 1.957 177.231 175.328 -0.090 0.000 1.082 48 H CA 1.322 57.329 56.048 -0.068 0.000 1.308 48 H CB -0.379 29.340 29.762 -0.071 0.000 1.375 48 H HN 0.149 nan 8.280 nan 0.000 0.495 49 L N 1.071 122.282 121.223 -0.020 0.000 2.043 49 L HA -0.190 4.147 4.340 -0.004 0.000 0.212 49 L C 2.722 179.563 176.870 -0.049 0.000 1.075 49 L CA 1.397 56.154 54.840 -0.138 0.000 0.752 49 L CB -0.959 40.836 42.059 -0.439 0.000 0.891 49 L HN 0.199 nan 8.230 nan 0.000 0.432 50 R N -0.388 120.093 120.500 -0.032 0.000 2.103 50 R HA -0.193 4.145 4.340 -0.004 0.000 0.242 50 R C 2.363 178.668 176.300 0.008 0.000 1.142 50 R CA 1.752 57.853 56.100 0.002 0.000 0.960 50 R CB -0.298 29.996 30.300 -0.010 0.000 0.858 50 R HN 0.335 nan 8.270 nan 0.000 0.439 51 I N 0.462 121.037 120.570 0.009 0.000 2.315 51 I HA -0.258 3.909 4.170 -0.004 0.000 0.248 51 I C 1.810 177.939 176.117 0.020 0.000 1.117 51 I CA 0.568 61.879 61.300 0.018 0.000 1.404 51 I CB -0.047 37.977 38.000 0.040 0.000 1.071 51 I HN 0.201 nan 8.210 nan 0.000 0.419 52 L N 0.301 121.536 121.223 0.020 0.000 2.109 52 L HA -0.140 4.197 4.340 -0.004 0.000 0.207 52 L C 2.383 179.263 176.870 0.017 0.000 1.086 52 L CA 1.613 56.461 54.840 0.014 0.000 0.760 52 L CB -0.887 41.174 42.059 0.004 0.000 0.910 52 L HN 0.233 nan 8.230 nan 0.000 0.437 53 E N -0.392 119.825 120.200 0.028 0.000 2.106 53 E HA -0.216 4.131 4.350 -0.004 0.000 0.192 53 E C 1.883 178.493 176.600 0.017 0.000 0.984 53 E CA 1.096 57.516 56.400 0.033 0.000 0.806 53 E CB 0.143 29.878 29.700 0.058 0.000 0.750 53 E HN 0.519 nan 8.360 nan 0.000 0.458 54 E N -0.376 119.833 120.200 0.014 0.000 2.208 54 E HA -0.094 4.254 4.350 -0.004 0.000 0.193 54 E C 1.657 178.260 176.600 0.004 0.000 0.988 54 E CA 0.675 57.080 56.400 0.007 0.000 0.828 54 E CB 0.058 29.761 29.700 0.005 0.000 0.763 54 E HN 0.265 nan 8.360 nan 0.000 0.478 55 A N 0.247 123.069 122.820 0.004 0.000 2.235 55 A HA 0.204 4.522 4.320 -0.004 0.000 0.208 55 A C 1.703 179.286 177.584 -0.001 0.000 1.172 55 A CA 0.803 52.840 52.037 0.001 0.000 0.786 55 A CB -0.394 18.607 19.000 0.002 0.000 0.804 55 A HN 0.324 nan 8.150 nan 0.000 0.479 56 G N -1.107 107.694 108.800 0.001 0.000 2.148 56 G HA2 -0.278 3.679 3.960 -0.004 0.000 0.254 56 G HA3 -0.278 3.679 3.960 -0.004 0.000 0.254 56 G C 0.730 175.626 174.900 -0.007 0.000 0.981 56 G CA 0.588 45.686 45.100 -0.003 0.000 0.670 56 G HN 0.484 nan 8.290 nan 0.000 0.528 57 L N -0.346 120.875 121.223 -0.004 0.000 2.307 57 L HA 0.397 4.735 4.340 -0.004 0.000 0.211 57 L C 1.714 178.582 176.870 -0.003 0.000 1.099 57 L CA 1.113 55.948 54.840 -0.008 0.000 0.816 57 L CB -0.240 41.815 42.059 -0.007 0.000 0.952 57 L HN 0.621 nan 8.230 nan 0.000 0.455 58 I N -2.435 118.142 120.570 0.011 0.000 3.145 58 I HA 0.546 4.713 4.170 -0.004 0.000 0.313 58 I C -0.911 175.222 176.117 0.026 0.000 1.122 58 I CA -0.789 60.526 61.300 0.026 0.000 0.987 58 I CB 2.355 40.390 38.000 0.058 0.000 1.236 58 I HN -0.017 nan 8.210 nan 0.000 0.453 59 E N 1.635 121.842 120.200 0.012 0.000 2.423 59 E HA 0.707 5.054 4.350 -0.004 0.000 0.269 59 E C -1.402 175.126 176.600 -0.120 0.000 0.948 59 E CA -0.927 55.450 56.400 -0.037 0.000 0.802 59 E CB 2.071 31.729 29.700 -0.070 0.000 1.339 59 E HN 0.778 nan 8.360 nan 0.000 0.445 60 S N 0.253 115.796 115.700 -0.261 0.000 2.570 60 S HA 0.747 5.215 4.470 -0.004 0.000 0.286 60 S C -0.550 173.702 174.600 -0.580 0.000 1.099 60 S CA -1.049 56.800 58.200 -0.586 0.000 0.913 60 S CB 1.841 64.662 63.200 -0.633 0.000 1.085 60 S HN 0.547 nan 8.310 nan 0.000 0.480 61 R N 0.631 120.593 120.500 -0.895 0.000 2.836 61 R HA 0.724 5.062 4.340 -0.004 0.000 0.269 61 R C -1.648 174.258 176.300 -0.658 0.000 1.010 61 R CA -0.928 54.727 56.100 -0.742 0.000 0.930 61 R CB 1.913 31.738 30.300 -0.791 0.000 1.218 61 R HN 0.540 nan 8.270 nan 0.000 0.473 62 V N 1.433 121.193 119.914 -0.257 0.000 2.495 62 V HA 0.308 4.425 4.120 -0.004 0.000 0.298 62 V C -0.706 175.459 176.094 0.118 0.000 1.031 62 V CA -0.653 61.616 62.300 -0.051 0.000 0.871 62 V CB 1.887 33.682 31.823 -0.046 0.000 0.988 62 V HN 0.614 nan 8.190 nan 0.000 0.432 63 E N 3.792 124.135 120.200 0.238 0.000 2.185 63 E HA 0.488 4.835 4.350 -0.004 0.000 0.261 63 E C -0.758 175.933 176.600 0.151 0.000 0.879 63 E CA -0.394 56.145 56.400 0.231 0.000 0.756 63 E CB 1.276 31.161 29.700 0.309 0.000 1.152 63 E HN 0.559 nan 8.360 nan 0.000 0.416 64 K N 2.464 122.919 120.400 0.093 0.000 2.139 64 K HA 0.696 5.014 4.320 -0.004 0.000 0.243 64 K C -0.674 175.953 176.600 0.044 0.000 0.983 64 K CA -1.201 55.124 56.287 0.062 0.000 0.890 64 K CB 1.714 34.241 32.500 0.044 0.000 1.090 64 K HN 0.423 nan 8.250 nan 0.000 0.445 65 I N 1.668 122.255 120.570 0.028 0.000 2.651 65 I HA 0.190 4.357 4.170 -0.004 0.000 0.287 65 I C -2.720 173.401 176.117 0.007 0.000 1.244 65 I CA -1.833 59.475 61.300 0.014 0.000 1.061 65 I CB 1.485 39.487 38.000 0.004 0.000 1.286 65 I HN 0.385 nan 8.210 nan 0.000 0.434 66 P HA 0.043 nan 4.420 nan 0.000 0.268 66 P C -0.110 177.191 177.300 0.002 0.000 1.171 66 P CA 0.545 63.647 63.100 0.004 0.000 0.761 66 P CB 0.227 31.928 31.700 0.002 0.000 0.786 67 R N -1.420 119.082 120.500 0.003 0.000 3.994 67 R HA -0.168 4.170 4.340 -0.004 0.000 0.403 67 R C 0.796 177.096 176.300 0.001 0.000 1.126 67 R CA 1.193 57.293 56.100 0.001 0.000 1.143 67 R CB -2.467 27.832 30.300 -0.002 0.000 1.695 67 R HN 0.695 nan 8.270 nan 0.000 0.555 68 G N 0.381 109.183 108.800 0.003 0.000 2.519 68 G HA2 0.595 4.553 3.960 -0.004 0.000 0.307 68 G HA3 0.595 4.553 3.960 -0.004 0.000 0.307 68 G C -0.300 174.607 174.900 0.012 0.000 1.266 68 G CA -1.065 44.036 45.100 0.003 0.000 0.970 68 G HN 0.155 nan 8.290 nan 0.000 0.481 69 R N 1.713 122.222 120.500 0.015 0.000 2.919 69 R HA 0.057 4.394 4.340 -0.004 0.000 0.271 69 R C -1.604 174.720 176.300 0.040 0.000 0.995 69 R CA -0.516 55.600 56.100 0.026 0.000 1.158 69 R CB -0.238 30.080 30.300 0.030 0.000 1.071 69 R HN 0.252 nan 8.270 nan 0.000 0.476 70 P HA -0.142 nan 4.420 nan 0.000 0.214 70 P C -0.618 176.744 177.300 0.104 0.000 1.162 70 P CA 0.666 63.803 63.100 0.062 0.000 0.879 70 P CB 0.136 31.866 31.700 0.049 0.000 0.786 71 R N 0.039 120.615 120.500 0.126 0.000 1.795 71 R HA -0.158 4.179 4.340 -0.004 0.000 0.370 71 R C -0.117 176.360 176.300 0.294 0.000 1.246 71 R CA 0.770 57.007 56.100 0.229 0.000 1.151 71 R CB -0.959 29.465 30.300 0.206 0.000 3.310 71 R HN 0.431 nan 8.270 nan 0.000 0.486 72 K N 3.031 123.555 120.400 0.207 0.000 2.156 72 K HA 0.590 4.907 4.320 -0.004 0.000 0.254 72 K C -0.557 175.952 176.600 -0.151 0.000 0.950 72 K CA -0.863 55.414 56.287 -0.016 0.000 0.849 72 K CB 1.286 33.668 32.500 -0.195 0.000 1.100 72 K HN 0.429 nan 8.250 nan 0.000 0.434 73 Y N -0.897 119.062 120.300 -0.568 0.000 2.562 73 Y HA 0.598 5.146 4.550 -0.004 0.000 0.343 73 Y C -1.400 174.100 175.900 -0.667 0.000 1.025 73 Y CA -1.507 56.137 58.100 -0.760 0.000 1.082 73 Y CB 1.113 38.911 38.460 -1.104 0.000 1.264 73 Y HN 0.494 nan 8.280 nan 0.000 0.478 74 Y N 3.322 123.570 120.300 -0.086 0.000 2.446 74 Y HA 0.699 5.246 4.550 -0.005 0.000 0.345 74 Y C 0.095 176.001 175.900 0.009 0.000 0.984 74 Y CA -1.286 56.774 58.100 -0.067 0.000 1.058 74 Y CB 2.253 40.698 38.460 -0.026 0.000 1.220 74 Y HN 0.786 nan 8.280 nan 0.000 0.455 75 M N 1.559 121.225 119.600 0.110 0.000 2.644 75 M HA 0.583 5.061 4.480 -0.004 0.000 0.273 75 M C -1.722 174.605 176.300 0.045 0.000 1.253 75 M CA -1.005 54.344 55.300 0.083 0.000 0.852 75 M CB 2.052 34.692 32.600 0.066 0.000 1.708 75 M HN 0.300 nan 8.290 nan 0.000 0.471 76 I N 2.335 122.920 120.570 0.024 0.000 2.710 76 I HA 0.078 4.246 4.170 -0.004 0.000 0.286 76 I C 0.637 176.745 176.117 -0.014 0.000 1.181 76 I CA 0.329 61.628 61.300 -0.002 0.000 1.430 76 I CB 0.447 38.435 38.000 -0.019 0.000 1.367 76 I HN 0.799 nan 8.210 nan 0.000 0.577 77 K N 5.886 126.273 120.400 -0.021 0.000 2.511 77 K HA -0.103 4.214 4.320 -0.004 0.000 0.280 77 K C 0.328 176.904 176.600 -0.040 0.000 1.008 77 K CA 0.026 56.295 56.287 -0.031 0.000 1.050 77 K CB 0.405 32.886 32.500 -0.032 0.000 0.889 77 K HN 0.543 nan 8.250 nan 0.000 0.484 78 K N 3.091 123.469 120.400 -0.037 0.000 2.401 78 K HA 0.043 4.360 4.320 -0.004 0.000 0.278 78 K C 0.664 177.233 176.600 -0.051 0.000 1.018 78 K CA 0.876 57.140 56.287 -0.039 0.000 0.981 78 K CB 0.348 32.830 32.500 -0.029 0.000 0.933 78 K HN 0.779 nan 8.250 nan 0.000 0.477 79 G N 2.750 111.512 108.800 -0.062 0.000 2.184 79 G HA2 -0.286 3.671 3.960 -0.004 0.000 0.264 79 G HA3 -0.286 3.671 3.960 -0.004 0.000 0.264 79 G C -0.123 174.692 174.900 -0.142 0.000 0.975 79 G CA 0.242 45.293 45.100 -0.083 0.000 0.642 79 G HN 0.620 nan 8.290 nan 0.000 0.536 80 L N 1.191 122.335 121.223 -0.133 0.000 2.499 80 L HA 0.572 4.910 4.340 -0.004 0.000 0.273 80 L C 0.224 176.938 176.870 -0.259 0.000 1.195 80 L CA 0.089 54.826 54.840 -0.172 0.000 0.882 80 L CB 0.338 42.332 42.059 -0.108 0.000 1.133 80 L HN 0.197 nan 8.230 nan 0.000 0.483 81 R N 5.906 126.153 120.500 -0.421 0.000 2.500 81 R HA 0.528 4.866 4.340 -0.004 0.000 0.299 81 R C -1.606 174.501 176.300 -0.321 0.000 1.038 81 R CA -0.674 55.127 56.100 -0.498 0.000 0.903 81 R CB 1.236 30.863 30.300 -1.121 0.000 1.177 81 R HN 0.621 nan 8.270 nan 0.000 0.455 82 L N 1.140 122.288 121.223 -0.125 0.000 2.385 82 L HA 0.554 4.891 4.340 -0.004 0.000 0.273 82 L C -0.660 176.222 176.870 0.021 0.000 0.990 82 L CA -0.171 54.653 54.840 -0.027 0.000 0.821 82 L CB 1.910 43.954 42.059 -0.025 0.000 1.279 82 L HN 0.655 nan 8.230 nan 0.000 0.412 83 E N 5.356 125.594 120.200 0.064 0.000 2.275 83 E HA 0.488 4.836 4.350 -0.004 0.000 0.270 83 E C -1.771 174.867 176.600 0.063 0.000 0.882 83 E CA -0.632 55.810 56.400 0.070 0.000 0.758 83 E CB 1.748 31.507 29.700 0.098 0.000 1.195 83 E HN 0.692 nan 8.360 nan 0.000 0.419 84 I N 4.763 125.368 120.570 0.059 0.000 2.406 84 I HA 0.357 4.524 4.170 -0.004 0.000 0.290 84 I C -0.857 175.322 176.117 0.103 0.000 0.999 84 I CA -1.009 60.327 61.300 0.060 0.000 1.124 84 I CB 1.543 39.575 38.000 0.054 0.000 1.289 84 I HN 0.447 nan 8.210 nan 0.000 0.441 85 L N 7.728 129.027 121.223 0.127 0.000 2.365 85 L HA 0.641 4.978 4.340 -0.004 0.000 0.273 85 L C -1.511 175.528 176.870 0.281 0.000 1.000 85 L CA -0.453 54.483 54.840 0.159 0.000 0.819 85 L CB 1.996 44.126 42.059 0.120 0.000 1.284 85 L HN 0.491 nan 8.230 nan 0.000 0.418 86 L N 4.708 126.063 121.223 0.220 0.000 2.476 86 L HA 0.690 5.027 4.340 -0.004 0.000 0.269 86 L C -1.185 175.725 176.870 0.067 0.000 0.965 86 L CA 0.050 54.994 54.840 0.173 0.000 0.845 86 L CB 1.904 43.993 42.059 0.050 0.000 1.259 86 L HN 0.890 nan 8.230 nan 0.000 0.403 87 T N 0.936 115.525 114.554 0.059 0.000 2.841 87 T HA 0.547 4.894 4.350 -0.004 0.000 0.296 87 T C -2.451 172.263 174.700 0.023 0.000 1.166 87 T CA -1.265 60.858 62.100 0.038 0.000 1.007 87 T CB 1.826 70.727 68.868 0.055 0.000 1.253 87 T HN 0.331 nan 8.240 nan 0.000 0.511 88 P HA 0.046 nan 4.420 nan 0.000 0.229 88 P C 1.082 178.402 177.300 0.033 0.000 1.150 88 P CA 1.156 64.263 63.100 0.012 0.000 0.765 88 P CB -0.062 31.644 31.700 0.011 0.000 0.783 89 T N -6.461 108.127 114.554 0.058 0.000 3.016 89 T HA 0.307 4.654 4.350 -0.004 0.000 0.271 89 T C 0.095 174.865 174.700 0.117 0.000 0.968 89 T CA -0.154 61.993 62.100 0.079 0.000 0.891 89 T CB -0.096 68.820 68.868 0.080 0.000 1.149 89 T HN -0.164 nan 8.240 nan 0.000 0.524 90 L N 1.476 122.779 121.223 0.133 0.000 2.408 90 L HA 0.793 5.130 4.340 -0.004 0.000 0.268 90 L C -1.844 175.195 176.870 0.282 0.000 0.986 90 L CA -1.058 53.897 54.840 0.191 0.000 0.820 90 L CB 2.379 44.538 42.059 0.168 0.000 1.303 90 L HN 0.255 nan 8.230 nan 0.000 0.411 91 F N 3.084 123.077 119.950 0.071 0.000 2.941 91 F HA 0.773 5.297 4.527 -0.005 0.000 0.359 91 F C -0.156 175.681 175.800 0.061 0.000 1.231 91 F CA -0.589 57.444 58.000 0.055 0.000 1.089 91 F CB 1.270 40.293 39.000 0.039 0.000 1.407 91 F HN 0.452 nan 8.300 nan 0.000 0.538 92 G N 1.852 110.640 108.800 -0.020 0.000 2.619 92 G HA2 0.633 4.590 3.960 -0.004 0.000 0.305 92 G HA3 0.633 4.590 3.960 -0.004 0.000 0.305 92 G C -1.796 173.066 174.900 -0.063 0.000 1.330 92 G CA -0.462 44.572 45.100 -0.109 0.000 0.789 92 G HN 0.938 nan 8.290 nan 0.000 0.487 93 S N -0.711 114.972 115.700 -0.028 0.000 2.541 93 S HA 0.794 5.261 4.470 -0.004 0.000 0.271 93 S C -1.598 173.034 174.600 0.053 0.000 1.133 93 S CA -0.895 57.309 58.200 0.007 0.000 0.876 93 S CB 2.841 66.023 63.200 -0.031 0.000 1.105 93 S HN 0.593 nan 8.310 nan 0.000 0.470 94 E N 1.005 121.256 120.200 0.086 0.000 2.266 94 E HA 0.511 4.858 4.350 -0.004 0.000 0.268 94 E C -1.409 175.287 176.600 0.160 0.000 0.879 94 E CA -0.537 55.940 56.400 0.129 0.000 0.762 94 E CB 2.508 32.296 29.700 0.146 0.000 1.199 94 E HN 0.779 nan 8.360 nan 0.000 0.422 95 M N 3.219 122.921 119.600 0.170 0.000 2.327 95 M HA 0.448 4.926 4.480 -0.004 0.000 0.298 95 M C -1.836 174.610 176.300 0.243 0.000 1.065 95 M CA -0.638 54.744 55.300 0.137 0.000 0.916 95 M CB 1.505 34.139 32.600 0.057 0.000 1.630 95 M HN 0.605 nan 8.290 nan 0.000 0.442 96 Y N 0.550 120.854 120.300 0.006 0.000 2.689 96 Y HA 0.650 5.197 4.550 -0.005 0.000 0.333 96 Y C -1.757 174.144 175.900 0.001 0.000 1.208 96 Y CA -1.206 56.896 58.100 0.005 0.000 1.055 96 Y CB 1.068 39.532 38.460 0.006 0.000 1.304 96 Y HN 0.463 nan 8.280 nan 0.000 0.455 97 E N 1.408 121.656 120.200 0.081 0.000 2.191 97 E HA 0.613 4.960 4.350 -0.004 0.000 0.278 97 E C -0.917 175.716 176.600 0.054 0.000 0.972 97 E CA -0.749 55.630 56.400 -0.036 0.000 0.804 97 E CB 2.010 31.722 29.700 0.019 0.000 1.110 97 E HN 0.840 nan 8.360 nan 0.000 0.394 98 A N 3.252 126.037 122.820 -0.058 0.000 2.301 98 A HA 0.189 4.507 4.320 -0.004 0.000 0.298 98 A C 0.432 178.038 177.584 0.035 0.000 1.185 98 A CA -0.550 51.512 52.037 0.042 0.000 0.830 98 A CB 0.392 19.382 19.000 -0.018 0.000 1.112 98 A HN 0.549 nan 8.150 nan 0.000 0.508 99 K N 2.189 122.624 120.400 0.059 0.000 2.504 99 K HA -0.029 4.289 4.320 -0.004 0.000 0.278 99 K C 0.929 177.535 176.600 0.010 0.000 1.025 99 K CA 0.830 57.136 56.287 0.031 0.000 1.093 99 K CB 0.155 32.674 32.500 0.032 0.000 0.873 99 K HN 0.763 nan 8.250 nan 0.000 0.483 100 G N 4.066 112.866 108.800 0.000 0.000 3.414 100 G HA2 0.254 4.211 3.960 -0.004 0.000 0.258 100 G HA3 0.254 4.211 3.960 -0.004 0.000 0.258 100 G C -0.133 174.756 174.900 -0.018 0.000 1.348 100 G CA -0.019 45.074 45.100 -0.013 0.000 1.319 100 G HN 0.455 nan 8.290 nan 0.000 0.555 101 V N -4.645 115.259 119.914 -0.016 0.000 3.165 101 V HA 0.849 4.966 4.120 -0.004 0.000 0.309 101 V C -0.375 175.702 176.094 -0.029 0.000 1.267 101 V CA -1.985 60.301 62.300 -0.023 0.000 1.067 101 V CB 1.614 33.429 31.823 -0.013 0.000 1.082 101 V HN 0.393 nan 8.190 nan 0.000 0.451 102 R N 0.606 121.085 120.500 -0.035 0.000 1.018 102 R HA 0.017 4.354 4.340 -0.004 0.000 0.429 102 R C -1.537 174.721 176.300 -0.071 0.000 1.320 102 R CA -0.104 55.975 56.100 -0.035 0.000 0.762 102 R CB -0.457 29.832 30.300 -0.017 0.000 2.713 102 R HN 1.070 nan 8.270 nan 0.000 0.517 103 K N 1.252 121.609 120.400 -0.073 0.000 2.358 103 K HA 0.406 4.724 4.320 -0.004 0.000 0.260 103 K C -0.070 176.529 176.600 -0.001 0.000 0.956 103 K CA -0.621 55.594 56.287 -0.120 0.000 0.834 103 K CB 2.001 34.400 32.500 -0.169 0.000 1.102 103 K HN 0.511 nan 8.250 nan 0.000 0.431 104 S N 2.301 118.026 115.700 0.043 0.000 2.632 104 S HA 0.355 4.823 4.470 -0.004 0.000 0.267 104 S C -1.585 173.102 174.600 0.146 0.000 1.276 104 S CA -0.878 57.376 58.200 0.090 0.000 0.998 104 S CB 1.064 64.316 63.200 0.087 0.000 0.953 104 S HN 0.390 nan 8.310 nan 0.000 0.547 105 P HA -0.196 nan 4.420 nan 0.000 0.216 105 P C 1.451 178.849 177.300 0.164 0.000 1.157 105 P CA 1.650 64.819 63.100 0.116 0.000 0.880 105 P CB -0.057 31.697 31.700 0.091 0.000 0.791 106 E N -1.318 119.008 120.200 0.211 0.000 2.058 106 E HA -0.246 4.102 4.350 -0.004 0.000 0.194 106 E C 2.169 178.968 176.600 0.332 0.000 0.997 106 E CA 1.323 57.924 56.400 0.335 0.000 0.801 106 E CB -1.501 28.356 29.700 0.261 0.000 0.746 106 E HN 0.376 nan 8.360 nan 0.000 0.450 107 Y N 1.997 122.377 120.300 0.134 0.000 2.151 107 Y HA -0.251 4.301 4.550 0.002 0.000 0.284 107 Y C 2.394 178.350 175.900 0.092 0.000 1.166 107 Y CA 2.185 60.346 58.100 0.102 0.000 1.163 107 Y CB 0.014 38.508 38.460 0.057 0.000 0.974 107 Y HN -0.019 nan 8.280 nan 0.000 0.511 108 E N 0.013 120.332 120.200 0.197 0.000 2.072 108 E HA -0.216 4.132 4.350 -0.004 0.000 0.190 108 E C 2.249 178.851 176.600 0.003 0.000 0.982 108 E CA 1.385 57.841 56.400 0.093 0.000 0.803 108 E CB -0.300 29.469 29.700 0.114 0.000 0.755 108 E HN 0.672 nan 8.360 nan 0.000 0.453 109 Q N -0.359 119.450 119.800 0.015 0.000 2.124 109 Q HA -0.140 4.198 4.340 -0.004 0.000 0.202 109 Q C 1.936 177.859 176.000 -0.128 0.000 0.977 109 Q CA 1.804 57.543 55.803 -0.106 0.000 0.850 109 Q CB -0.219 28.380 28.738 -0.232 0.000 0.901 109 Q HN 0.264 nan 8.270 nan 0.000 0.429 110 A N 0.885 123.720 122.820 0.025 0.000 1.897 110 A HA -0.153 4.164 4.320 -0.004 0.000 0.215 110 A C 2.048 179.577 177.584 -0.091 0.000 1.181 110 A CA 1.389 53.456 52.037 0.050 0.000 0.620 110 A CB -0.527 18.564 19.000 0.152 0.000 0.821 110 A HN 0.366 nan 8.150 nan 0.000 0.443 111 K N -0.545 119.737 120.400 -0.197 0.000 2.089 111 K HA -0.273 4.044 4.320 -0.004 0.000 0.210 111 K C 2.068 178.606 176.600 -0.102 0.000 1.048 111 K CA 2.072 58.243 56.287 -0.194 0.000 0.926 111 K CB -0.119 32.260 32.500 -0.202 0.000 0.714 111 K HN 0.589 nan 8.250 nan 0.000 0.448 112 E N 0.449 120.596 120.200 -0.088 0.000 2.106 112 E HA -0.129 4.219 4.350 -0.004 0.000 0.192 112 E C 1.831 178.387 176.600 -0.074 0.000 0.984 112 E CA 0.939 57.295 56.400 -0.073 0.000 0.806 112 E CB 0.031 29.683 29.700 -0.082 0.000 0.750 112 E HN 0.268 nan 8.360 nan 0.000 0.458 113 L N 0.182 121.354 121.223 -0.086 0.000 2.313 113 L HA 0.010 4.347 4.340 -0.004 0.000 0.214 113 L C 2.102 178.947 176.870 -0.041 0.000 1.119 113 L CA 0.436 55.234 54.840 -0.070 0.000 0.809 113 L CB -0.140 41.873 42.059 -0.076 0.000 0.933 113 L HN 0.202 nan 8.230 nan 0.000 0.449 114 I N -0.583 119.962 120.570 -0.042 0.000 2.617 114 I HA -0.125 4.042 4.170 -0.004 0.000 0.256 114 I C 1.994 178.093 176.117 -0.030 0.000 1.167 114 I CA 0.762 62.043 61.300 -0.032 0.000 1.469 114 I CB -0.092 37.883 38.000 -0.042 0.000 1.098 114 I HN 0.136 nan 8.210 nan 0.000 0.436 115 K N 0.776 121.155 120.400 -0.035 0.000 2.367 115 K HA 0.159 4.476 4.320 -0.004 0.000 0.194 115 K C 0.907 177.493 176.600 -0.024 0.000 1.027 115 K CA 0.134 56.404 56.287 -0.028 0.000 1.075 115 K CB -0.039 32.443 32.500 -0.030 0.000 0.845 115 K HN 0.285 nan 8.250 nan 0.000 0.529 116 S N 0.630 116.313 115.700 -0.028 0.000 2.585 116 S HA 0.064 4.532 4.470 -0.004 0.000 0.273 116 S C 0.523 175.111 174.600 -0.019 0.000 1.339 116 S CA -0.242 57.943 58.200 -0.026 0.000 1.028 116 S CB 0.933 64.114 63.200 -0.032 0.000 0.906 116 S HN 0.164 nan 8.310 nan 0.000 0.528 117 Q N 0.517 120.307 119.800 -0.017 0.000 2.225 117 Q HA 0.291 4.628 4.340 -0.004 0.000 0.222 117 Q C -0.455 175.537 176.000 -0.012 0.000 0.887 117 Q CA -0.199 55.596 55.803 -0.013 0.000 0.958 117 Q CB 0.045 28.776 28.738 -0.011 0.000 1.058 117 Q HN 0.630 nan 8.270 nan 0.000 0.459 118 E N 2.691 122.882 120.200 -0.014 0.000 2.415 118 E HA 0.062 4.409 4.350 -0.004 0.000 0.262 118 E C -2.236 174.359 176.600 -0.009 0.000 1.038 118 E CA -2.214 54.179 56.400 -0.013 0.000 0.921 118 E CB 0.419 30.110 29.700 -0.016 0.000 0.950 118 E HN 0.040 nan 8.360 nan 0.000 0.438 119 P HA 0.042 nan 4.420 nan 0.000 0.271 119 P C 0.571 177.869 177.300 -0.003 0.000 1.220 119 P CA -0.122 62.975 63.100 -0.005 0.000 0.768 119 P CB 0.515 32.212 31.700 -0.004 0.000 0.848 120 I N 2.273 122.841 120.570 -0.002 0.000 2.356 120 I HA -0.345 3.822 4.170 -0.004 0.000 0.259 120 I C 1.720 177.838 176.117 0.002 0.000 1.096 120 I CA 2.110 63.410 61.300 -0.000 0.000 1.389 120 I CB -1.284 36.717 38.000 0.000 0.000 1.070 120 I HN 0.572 nan 8.210 nan 0.000 0.445 121 N N -1.251 117.449 118.700 0.001 0.000 2.230 121 N HA 0.108 4.846 4.740 -0.004 0.000 0.202 121 N C 1.028 176.539 175.510 0.002 0.000 1.119 121 N CA 0.098 53.150 53.050 0.002 0.000 0.851 121 N CB 0.462 38.950 38.487 0.002 0.000 0.990 121 N HN 0.214 nan 8.380 nan 0.000 0.497 122 V N 0.216 120.129 119.914 -0.000 0.000 3.307 122 V HA 0.044 4.162 4.120 -0.004 0.000 0.244 122 V C 2.319 178.412 176.094 -0.001 0.000 1.196 122 V CA 0.490 62.789 62.300 -0.002 0.000 1.132 122 V CB 0.072 31.892 31.823 -0.006 0.000 0.875 122 V HN 0.141 nan 8.190 nan 0.000 0.468 123 K N 0.272 120.671 120.400 -0.001 0.000 1.978 123 K HA -0.190 4.127 4.320 -0.004 0.000 0.214 123 K C 2.301 178.908 176.600 0.011 0.000 1.049 123 K CA 1.856 58.143 56.287 0.000 0.000 0.939 123 K CB -0.172 32.327 32.500 -0.001 0.000 0.721 123 K HN 0.154 nan 8.250 nan 0.000 0.441 124 M N 0.501 120.108 119.600 0.012 0.000 2.149 124 M HA -0.190 4.287 4.480 -0.004 0.000 0.261 124 M C 2.227 178.543 176.300 0.026 0.000 1.064 124 M CA 1.622 56.933 55.300 0.019 0.000 1.102 124 M CB -1.021 31.588 32.600 0.015 0.000 1.369 124 M HN 0.239 nan 8.290 nan 0.000 0.408 125 R N 0.487 120.999 120.500 0.019 0.000 2.062 125 R HA -0.108 4.230 4.340 -0.004 0.000 0.229 125 R C 1.970 178.289 176.300 0.031 0.000 1.128 125 R CA 1.441 57.554 56.100 0.021 0.000 0.960 125 R CB -0.097 30.209 30.300 0.010 0.000 0.855 125 R HN 0.398 nan 8.270 nan 0.000 0.432 126 E N 0.380 120.595 120.200 0.024 0.000 2.070 126 E HA -0.215 4.133 4.350 -0.004 0.000 0.197 126 E C 1.971 178.615 176.600 0.074 0.000 1.004 126 E CA 1.277 57.695 56.400 0.029 0.000 0.805 126 E CB -0.016 29.684 29.700 0.000 0.000 0.744 126 E HN 0.235 nan 8.360 nan 0.000 0.451 127 L N 0.475 121.742 121.223 0.073 0.000 2.017 127 L HA -0.167 4.170 4.340 -0.004 0.000 0.208 127 L C 2.464 179.415 176.870 0.134 0.000 1.073 127 L CA 1.790 56.701 54.840 0.119 0.000 0.745 127 L CB -1.577 40.529 42.059 0.078 0.000 0.894 127 L HN 0.103 nan 8.230 nan 0.000 0.432 128 A N -0.591 122.282 122.820 0.090 0.000 1.883 128 A HA -0.202 4.116 4.320 -0.004 0.000 0.217 128 A C 2.150 179.803 177.584 0.115 0.000 1.186 128 A CA 1.528 53.615 52.037 0.083 0.000 0.624 128 A CB -0.347 18.686 19.000 0.055 0.000 0.822 128 A HN 0.421 nan 8.150 nan 0.000 0.444 129 E N -1.009 119.261 120.200 0.116 0.000 2.051 129 E HA -0.163 4.185 4.350 -0.004 0.000 0.192 129 E C 1.816 178.556 176.600 0.235 0.000 0.991 129 E CA 1.052 57.532 56.400 0.133 0.000 0.799 129 E CB -0.575 29.179 29.700 0.090 0.000 0.748 129 E HN 0.626 nan 8.360 nan 0.000 0.449 130 F N 1.751 121.731 119.950 0.050 0.000 2.126 130 F HA -0.182 4.341 4.527 -0.006 0.000 0.299 130 F C 2.247 178.080 175.800 0.056 0.000 1.096 130 F CA 0.764 58.792 58.000 0.047 0.000 1.255 130 F CB -0.579 38.434 39.000 0.022 0.000 0.997 130 F HN -0.001 nan 8.300 nan 0.000 0.479 131 L N 0.319 121.556 121.223 0.023 0.000 2.012 131 L HA -0.256 4.082 4.340 -0.004 0.000 0.210 131 L C 2.507 179.346 176.870 -0.052 0.000 1.073 131 L CA 2.551 57.339 54.840 -0.087 0.000 0.748 131 L CB -1.411 40.645 42.059 -0.006 0.000 0.891 131 L HN 0.386 nan 8.230 nan 0.000 0.431 132 H N -1.156 117.893 119.070 -0.034 0.000 2.390 132 H HA -0.186 4.368 4.556 -0.003 0.000 0.298 132 H C 2.186 177.491 175.328 -0.039 0.000 1.106 132 H CA 2.086 58.120 56.048 -0.022 0.000 1.297 132 H CB 0.104 29.872 29.762 0.008 0.000 1.375 132 H HN 0.443 nan 8.280 nan 0.000 0.509 133 E N 0.452 120.682 120.200 0.051 0.000 2.076 133 E HA -0.093 4.254 4.350 -0.004 0.000 0.190 133 E C 2.446 178.968 176.600 -0.130 0.000 0.979 133 E CA 0.728 57.139 56.400 0.019 0.000 0.807 133 E CB -0.050 29.740 29.700 0.151 0.000 0.761 133 E HN 0.579 nan 8.360 nan 0.000 0.454 134 L N 0.683 121.739 121.223 -0.279 0.000 2.081 134 L HA -0.230 4.107 4.340 -0.004 0.000 0.212 134 L C 2.201 178.960 176.870 -0.186 0.000 1.080 134 L CA 1.399 56.072 54.840 -0.277 0.000 0.754 134 L CB -0.582 41.243 42.059 -0.389 0.000 0.893 134 L HN 0.167 nan 8.230 nan 0.000 0.433 135 N N -0.822 117.758 118.700 -0.199 0.000 2.171 135 N HA -0.161 4.577 4.740 -0.004 0.000 0.184 135 N C 1.843 177.250 175.510 -0.173 0.000 1.021 135 N CA 0.573 53.517 53.050 -0.177 0.000 0.854 135 N CB 0.143 38.513 38.487 -0.194 0.000 0.994 135 N HN 0.239 nan 8.380 nan 0.000 0.426 136 E N 0.951 121.018 120.200 -0.221 0.000 2.077 136 E HA -0.163 4.184 4.350 -0.004 0.000 0.193 136 E C 1.883 178.432 176.600 -0.087 0.000 0.989 136 E CA 0.825 57.131 56.400 -0.157 0.000 0.800 136 E CB -0.112 29.502 29.700 -0.143 0.000 0.746 136 E HN 0.289 nan 8.360 nan 0.000 0.452 137 R N 0.294 120.747 120.500 -0.078 0.000 2.115 137 R HA -0.021 4.316 4.340 -0.004 0.000 0.230 137 R C 2.429 178.701 176.300 -0.046 0.000 1.111 137 R CA 0.716 56.789 56.100 -0.046 0.000 0.976 137 R CB -0.110 30.167 30.300 -0.038 0.000 0.870 137 R HN 0.138 nan 8.270 nan 0.000 0.445 138 I N -0.144 120.388 120.570 -0.063 0.000 2.353 138 I HA -0.223 3.944 4.170 -0.004 0.000 0.248 138 I C 2.381 178.474 176.117 -0.038 0.000 1.119 138 I CA 1.041 62.312 61.300 -0.048 0.000 1.417 138 I CB -0.197 37.770 38.000 -0.054 0.000 1.078 138 I HN 0.152 nan 8.210 nan 0.000 0.421 139 R N 0.770 121.241 120.500 -0.048 0.000 2.105 139 R HA -0.188 4.149 4.340 -0.004 0.000 0.239 139 R C 2.122 178.407 176.300 -0.024 0.000 1.135 139 R CA 1.556 57.635 56.100 -0.036 0.000 0.967 139 R CB -0.158 30.116 30.300 -0.044 0.000 0.861 139 R HN 0.481 nan 8.270 nan 0.000 0.442 140 E N 0.138 120.324 120.200 -0.023 0.000 2.072 140 E HA -0.137 4.210 4.350 -0.004 0.000 0.190 140 E C 1.927 178.522 176.600 -0.009 0.000 0.982 140 E CA 0.687 57.079 56.400 -0.013 0.000 0.803 140 E CB 0.005 29.699 29.700 -0.010 0.000 0.755 140 E HN 0.156 nan 8.360 nan 0.000 0.453 141 I N 1.289 121.853 120.570 -0.010 0.000 2.163 141 I HA -0.263 3.905 4.170 -0.004 0.000 0.243 141 I C 2.356 178.472 176.117 -0.002 0.000 1.085 141 I CA 1.432 62.730 61.300 -0.004 0.000 1.347 141 I CB -0.771 37.227 38.000 -0.004 0.000 1.044 141 I HN 0.169 nan 8.210 nan 0.000 0.408 142 I N 0.104 120.671 120.570 -0.005 0.000 2.315 142 I HA -0.255 3.913 4.170 -0.004 0.000 0.248 142 I C 2.404 178.522 176.117 0.001 0.000 1.117 142 I CA 0.993 62.293 61.300 -0.001 0.000 1.404 142 I CB -0.078 37.920 38.000 -0.003 0.000 1.071 142 I HN 0.146 nan 8.210 nan 0.000 0.419 143 E N 0.709 120.908 120.200 -0.002 0.000 2.047 143 E HA -0.257 4.091 4.350 -0.004 0.000 0.191 143 E C 1.963 178.563 176.600 -0.000 0.000 0.987 143 E CA 1.167 57.566 56.400 -0.001 0.000 0.799 143 E CB -0.131 29.567 29.700 -0.003 0.000 0.752 143 E HN 0.353 nan 8.360 nan 0.000 0.449 144 E N 0.637 120.836 120.200 -0.001 0.000 2.086 144 E HA -0.339 4.008 4.350 -0.004 0.000 0.200 144 E C 2.008 178.608 176.600 0.000 0.000 1.012 144 E CA 1.784 58.183 56.400 -0.001 0.000 0.812 144 E CB -0.085 29.615 29.700 -0.001 0.000 0.743 144 E HN 0.111 nan 8.360 nan 0.000 0.453 145 K N 0.376 120.778 120.400 0.003 0.000 2.057 145 K HA -0.202 4.115 4.320 -0.004 0.000 0.206 145 K C 2.360 178.964 176.600 0.005 0.000 1.050 145 K CA 1.355 57.645 56.287 0.005 0.000 0.935 145 K CB -0.111 32.396 32.500 0.011 0.000 0.715 145 K HN -0.032 nan 8.250 nan 0.000 0.439 146 R N 0.815 121.319 120.500 0.006 0.000 2.091 146 R HA -0.138 4.199 4.340 -0.004 0.000 0.238 146 R C 2.076 178.379 176.300 0.004 0.000 1.136 146 R CA 2.208 58.313 56.100 0.007 0.000 0.959 146 R CB -0.026 30.278 30.300 0.007 0.000 0.856 146 R HN 0.375 nan 8.270 nan 0.000 0.437 147 E N -0.206 119.994 120.200 0.001 0.000 2.110 147 E HA -0.198 4.149 4.350 -0.004 0.000 0.193 147 E C 1.726 178.324 176.600 -0.004 0.000 0.988 147 E CA 0.857 57.256 56.400 -0.002 0.000 0.804 147 E CB -0.027 29.672 29.700 -0.003 0.000 0.745 147 E HN 0.139 nan 8.360 nan 0.000 0.458 148 L N 0.941 122.161 121.223 -0.005 0.000 2.141 148 L HA -0.134 4.204 4.340 -0.004 0.000 0.209 148 L C 2.257 179.119 176.870 -0.012 0.000 1.094 148 L CA 1.607 56.441 54.840 -0.011 0.000 0.763 148 L CB -0.720 41.332 42.059 -0.011 0.000 0.908 148 L HN 0.071 nan 8.230 nan 0.000 0.437 149 E N -0.467 119.730 120.200 -0.005 0.000 2.107 149 E HA -0.166 4.181 4.350 -0.004 0.000 0.191 149 E C 2.027 178.627 176.600 0.001 0.000 0.982 149 E CA 0.715 57.114 56.400 -0.002 0.000 0.809 149 E CB 0.120 29.826 29.700 0.009 0.000 0.756 149 E HN 0.262 nan 8.360 nan 0.000 0.459 150 E N 0.084 120.285 120.200 0.002 0.000 2.097 150 E HA -0.223 4.124 4.350 -0.004 0.000 0.196 150 E C 1.915 178.514 176.600 -0.001 0.000 1.000 150 E CA 1.299 57.701 56.400 0.003 0.000 0.804 150 E CB -0.396 29.305 29.700 0.002 0.000 0.740 150 E HN 0.382 nan 8.360 nan 0.000 0.454 151 A N 1.179 123.994 122.820 -0.009 0.000 1.929 151 A HA -0.141 4.177 4.320 -0.004 0.000 0.216 151 A C 2.200 179.772 177.584 -0.020 0.000 1.176 151 A CA 1.468 53.495 52.037 -0.015 0.000 0.628 151 A CB -0.412 18.576 19.000 -0.020 0.000 0.816 151 A HN 0.183 nan 8.150 nan 0.000 0.444 152 R N -0.432 120.052 120.500 -0.027 0.000 2.096 152 R HA -0.107 4.231 4.340 -0.004 0.000 0.235 152 R C 1.609 177.889 176.300 -0.033 0.000 1.127 152 R CA 1.617 57.689 56.100 -0.048 0.000 0.968 152 R CB -0.327 29.936 30.300 -0.062 0.000 0.861 152 R HN 0.345 nan 8.270 nan 0.000 0.440 153 I N 1.200 121.768 120.570 -0.004 0.000 2.226 153 I HA -0.225 3.942 4.170 -0.004 0.000 0.245 153 I C 2.228 178.369 176.117 0.040 0.000 1.100 153 I CA 0.941 62.255 61.300 0.024 0.000 1.374 153 I CB -1.018 37.002 38.000 0.032 0.000 1.057 153 I HN 0.291 nan 8.210 nan 0.000 0.413 154 L N 0.442 121.682 121.223 0.028 0.000 2.056 154 L HA -0.095 4.242 4.340 -0.004 0.000 0.207 154 L C 2.395 179.306 176.870 0.068 0.000 1.078 154 L CA 1.612 56.476 54.840 0.040 0.000 0.749 154 L CB -0.367 41.699 42.059 0.011 0.000 0.901 154 L HN 0.090 nan 8.230 nan 0.000 0.433 155 I N -0.732 119.863 120.570 0.042 0.000 2.142 155 I HA -0.289 3.878 4.170 -0.004 0.000 0.240 155 I C 2.270 178.448 176.117 0.102 0.000 1.078 155 I CA 1.511 62.851 61.300 0.067 0.000 1.343 155 I CB -0.491 37.513 38.000 0.007 0.000 1.046 155 I HN 0.307 nan 8.210 nan 0.000 0.405 156 E N 0.287 120.509 120.200 0.036 0.000 2.204 156 E HA -0.160 4.187 4.350 -0.004 0.000 0.195 156 E C 2.060 178.782 176.600 0.204 0.000 0.990 156 E CA 1.566 58.021 56.400 0.092 0.000 0.821 156 E CB -0.061 29.629 29.700 -0.018 0.000 0.750 156 E HN 0.480 nan 8.360 nan 0.000 0.477 157 T N 0.122 114.771 114.554 0.159 0.000 2.770 157 T HA -0.156 4.191 4.350 -0.004 0.000 0.263 157 T C 1.489 176.282 174.700 0.156 0.000 1.039 157 T CA 0.931 63.123 62.100 0.153 0.000 1.142 157 T CB -0.388 68.555 68.868 0.125 0.000 0.868 157 T HN 0.241 nan 8.240 nan 0.000 0.435 158 Y N 2.097 122.426 120.300 0.048 0.000 2.097 158 Y HA -0.137 4.410 4.550 -0.004 0.000 0.282 158 Y C 2.086 178.005 175.900 0.032 0.000 1.152 158 Y CA 0.863 58.981 58.100 0.030 0.000 1.136 158 Y CB -0.666 37.806 38.460 0.021 0.000 0.975 158 Y HN 0.141 nan 8.280 nan 0.000 0.498 159 I N 0.102 120.689 120.570 0.027 0.000 2.151 159 I HA -0.373 3.794 4.170 -0.004 0.000 0.243 159 I C 2.231 178.294 176.117 -0.090 0.000 1.080 159 I CA 2.187 63.476 61.300 -0.017 0.000 1.339 159 I CB -0.610 37.513 38.000 0.204 0.000 1.039 159 I HN 0.343 nan 8.210 nan 0.000 0.409 160 E N 0.505 120.712 120.200 0.011 0.000 2.150 160 E HA -0.180 4.168 4.350 -0.004 0.000 0.193 160 E C 1.915 178.363 176.600 -0.254 0.000 0.985 160 E CA 0.960 57.326 56.400 -0.056 0.000 0.814 160 E CB 0.010 29.793 29.700 0.138 0.000 0.752 160 E HN 0.423 nan 8.360 nan 0.000 0.466 161 N N -0.304 118.283 118.700 -0.187 0.000 2.173 161 N HA -0.067 4.670 4.740 -0.004 0.000 0.184 161 N C 1.767 177.100 175.510 -0.294 0.000 1.025 161 N CA 1.495 54.427 53.050 -0.196 0.000 0.852 161 N CB -0.473 37.950 38.487 -0.107 0.000 0.998 161 N HN 0.065 nan 8.380 nan 0.000 0.427 162 T N 0.688 114.996 114.554 -0.411 0.000 2.833 162 T HA -0.111 4.237 4.350 -0.004 0.000 0.269 162 T C 1.853 176.348 174.700 -0.342 0.000 1.054 162 T CA 0.842 62.688 62.100 -0.424 0.000 1.135 162 T CB -0.147 68.311 68.868 -0.684 0.000 0.869 162 T HN 0.089 nan 8.240 nan 0.000 0.466 163 M N 0.612 119.973 119.600 -0.397 0.000 2.460 163 M HA 0.081 4.558 4.480 -0.004 0.000 0.263 163 M C 2.031 177.969 176.300 -0.602 0.000 1.071 163 M CA 1.153 56.181 55.300 -0.453 0.000 1.096 163 M CB -0.121 32.162 32.600 -0.527 0.000 1.408 163 M HN 0.092 nan 8.290 nan 0.000 0.463 164 R N -1.217 118.937 120.500 -0.577 0.000 2.084 164 R HA 0.119 4.456 4.340 -0.004 0.000 0.209 164 R C 2.239 178.408 176.300 -0.219 0.000 1.173 164 R CA 0.315 56.152 56.100 -0.437 0.000 1.053 164 R CB -0.221 29.844 30.300 -0.391 0.000 0.948 164 R HN 0.140 nan 8.270 nan 0.000 0.460 165 R N 0.489 120.879 120.500 -0.183 0.000 2.165 165 R HA -0.179 4.158 4.340 -0.004 0.000 0.254 165 R C 2.106 178.344 176.300 -0.102 0.000 1.153 165 R CA 1.983 58.014 56.100 -0.116 0.000 0.971 165 R CB -0.303 29.933 30.300 -0.106 0.000 0.878 165 R HN 0.342 nan 8.270 nan 0.000 0.449 166 L N -1.116 120.029 121.223 -0.130 0.000 2.307 166 L HA 0.070 4.408 4.340 -0.004 0.000 0.211 166 L C 1.980 178.799 176.870 -0.084 0.000 1.099 166 L CA 0.362 55.144 54.840 -0.096 0.000 0.816 166 L CB -0.218 41.785 42.059 -0.094 0.000 0.952 166 L HN 0.157 nan 8.230 nan 0.000 0.455 167 A N -0.073 122.680 122.820 -0.111 0.000 2.250 167 A HA -0.062 4.255 4.320 -0.004 0.000 0.208 167 A C 1.641 179.199 177.584 -0.043 0.000 1.254 167 A CA 0.657 52.649 52.037 -0.075 0.000 0.858 167 A CB -0.378 18.572 19.000 -0.084 0.000 0.820 167 A HN 0.467 nan 8.150 nan 0.000 0.484 168 E N -0.589 119.585 120.200 -0.043 0.000 2.101 168 E HA 0.019 4.367 4.350 -0.004 0.000 0.194 168 E C 0.825 177.413 176.600 -0.021 0.000 0.950 168 E CA 0.056 56.440 56.400 -0.026 0.000 0.917 168 E CB -0.107 29.577 29.700 -0.026 0.000 0.963 168 E HN 0.491 nan 8.360 nan 0.000 0.476 169 E N 1.586 121.773 120.200 -0.022 0.000 2.403 169 E HA 0.000 4.347 4.350 -0.004 0.000 0.187 169 E C -0.569 176.022 176.600 -0.014 0.000 1.073 169 E CA 0.116 56.507 56.400 -0.016 0.000 0.888 169 E CB -0.049 29.643 29.700 -0.014 0.000 1.035 169 E HN 0.268 nan 8.360 nan 0.000 0.471 170 N N -0.848 117.842 118.700 -0.017 0.000 3.906 170 N HA -0.054 4.684 4.740 -0.004 0.000 0.132 170 N C 0.026 175.527 175.510 -0.015 0.000 1.338 170 N CA -0.292 52.751 53.050 -0.013 0.000 1.425 170 N CB -1.017 37.464 38.487 -0.010 0.000 1.713 170 N HN -0.060 nan 8.380 nan 0.000 0.721 171 R N -1.000 119.491 120.500 -0.014 0.000 2.369 171 R HA 0.020 4.357 4.340 -0.004 0.000 0.200 171 R C 1.288 177.586 176.300 -0.005 0.000 1.046 171 R CA 0.972 57.063 56.100 -0.015 0.000 1.057 171 R CB 0.035 30.326 30.300 -0.014 0.000 0.888 171 R HN 0.423 nan 8.270 nan 0.000 0.474 172 Q N 1.134 120.934 119.800 -0.000 0.000 2.165 172 Q HA 0.085 4.422 4.340 -0.004 0.000 0.197 172 Q C 1.873 177.882 176.000 0.015 0.000 0.952 172 Q CA 1.407 57.215 55.803 0.008 0.000 0.848 172 Q CB 0.112 28.854 28.738 0.006 0.000 0.931 172 Q HN 0.540 nan 8.270 nan 0.000 0.470 173 I N -1.132 119.444 120.570 0.010 0.000 2.439 173 I HA -0.079 4.089 4.170 -0.004 0.000 0.251 173 I C 1.920 178.051 176.117 0.024 0.000 1.139 173 I CA 0.813 62.122 61.300 0.016 0.000 1.438 173 I CB -0.913 37.093 38.000 0.008 0.000 1.085 173 I HN 0.111 nan 8.210 nan 0.000 0.427 174 I N 2.033 122.612 120.570 0.015 0.000 2.226 174 I HA -0.276 3.891 4.170 -0.004 0.000 0.245 174 I C 2.699 178.862 176.117 0.076 0.000 1.100 174 I CA 1.565 62.878 61.300 0.022 0.000 1.374 174 I CB -0.309 37.676 38.000 -0.025 0.000 1.057 174 I HN 0.219 nan 8.210 nan 0.000 0.413 175 E N 0.572 120.810 120.200 0.063 0.000 2.118 175 E HA -0.292 4.056 4.350 -0.004 0.000 0.195 175 E C 2.128 178.809 176.600 0.135 0.000 0.992 175 E CA 1.654 58.117 56.400 0.106 0.000 0.804 175 E CB -0.266 29.471 29.700 0.061 0.000 0.741 175 E HN 0.514 nan 8.360 nan 0.000 0.458 176 E N -0.222 120.028 120.200 0.085 0.000 2.106 176 E HA -0.157 4.190 4.350 -0.004 0.000 0.192 176 E C 2.104 178.747 176.600 0.072 0.000 0.984 176 E CA 1.095 57.534 56.400 0.066 0.000 0.806 176 E CB -0.093 29.631 29.700 0.041 0.000 0.750 176 E HN 0.397 nan 8.360 nan 0.000 0.458 177 I N 0.234 120.857 120.570 0.088 0.000 2.193 177 I HA -0.226 3.942 4.170 -0.004 0.000 0.240 177 I C 2.279 178.466 176.117 0.117 0.000 1.084 177 I CA 0.832 62.181 61.300 0.083 0.000 1.365 177 I CB -0.274 37.775 38.000 0.080 0.000 1.064 177 I HN 0.142 nan 8.210 nan 0.000 0.410 178 F N 1.886 121.842 119.950 0.009 0.000 2.065 178 F HA -0.351 4.173 4.527 -0.004 0.000 0.298 178 F C 2.846 178.657 175.800 0.018 0.000 1.112 178 F CA 1.831 59.842 58.000 0.017 0.000 1.212 178 F CB -0.256 38.755 39.000 0.018 0.000 0.975 178 F HN -0.041 nan 8.300 nan 0.000 0.476 179 R N 0.943 121.472 120.500 0.047 0.000 2.117 179 R HA -0.250 4.087 4.340 -0.004 0.000 0.243 179 R C 1.708 177.950 176.300 -0.098 0.000 1.143 179 R CA 2.289 58.355 56.100 -0.057 0.000 0.968 179 R CB -1.494 28.829 30.300 0.038 0.000 0.863 179 R HN 0.357 nan 8.270 nan 0.000 0.444 180 D N 0.022 120.391 120.400 -0.052 0.000 2.219 180 D HA -0.031 4.607 4.640 -0.004 0.000 0.205 180 D C 1.896 178.151 176.300 -0.075 0.000 0.970 180 D CA 0.917 54.890 54.000 -0.044 0.000 0.851 180 D CB 0.086 40.881 40.800 -0.009 0.000 0.943 180 D HN 0.411 nan 8.370 nan 0.000 0.488 181 I N -0.589 119.906 120.570 -0.125 0.000 3.443 181 I HA -0.027 4.140 4.170 -0.004 0.000 0.277 181 I C 2.104 178.107 176.117 -0.190 0.000 1.169 181 I CA 0.095 61.329 61.300 -0.111 0.000 1.419 181 I CB 0.005 37.979 38.000 -0.043 0.000 1.331 181 I HN -0.074 nan 8.210 nan 0.000 0.458 182 E N 1.863 121.802 120.200 -0.434 0.000 2.233 182 E HA -0.376 3.971 4.350 -0.004 0.000 0.210 182 E C 1.854 178.329 176.600 -0.207 0.000 1.046 182 E CA 2.126 58.247 56.400 -0.465 0.000 0.844 182 E CB -0.052 29.162 29.700 -0.811 0.000 0.741 182 E HN 0.222 nan 8.360 nan 0.000 0.465 183 K N -0.478 119.826 120.400 -0.159 0.000 2.459 183 K HA 0.064 4.382 4.320 -0.004 0.000 0.193 183 K C 1.549 178.114 176.600 -0.058 0.000 1.030 183 K CA 0.575 56.808 56.287 -0.090 0.000 1.026 183 K CB 0.193 32.649 32.500 -0.074 0.000 0.809 183 K HN 0.271 nan 8.250 nan 0.000 0.504 184 I N 0.043 120.580 120.570 -0.056 0.000 2.947 184 I HA 0.015 4.182 4.170 -0.004 0.000 0.263 184 I C 0.380 176.488 176.117 -0.015 0.000 1.130 184 I CA -0.181 61.100 61.300 -0.031 0.000 1.448 184 I CB 0.068 38.053 38.000 -0.025 0.000 1.222 184 I HN -0.073 nan 8.210 nan 0.000 0.453 185 L N 3.477 124.704 121.223 0.006 0.000 2.506 185 L HA 0.082 4.420 4.340 -0.004 0.000 0.281 185 L C -1.949 174.950 176.870 0.048 0.000 1.228 185 L CA -1.548 53.327 54.840 0.059 0.000 0.850 185 L CB -0.614 41.552 42.059 0.178 0.000 1.110 185 L HN -0.057 nan 8.230 nan 0.000 0.496 186 P HA 0.010 nan 4.420 nan 0.000 0.261 186 P C -2.139 175.207 177.300 0.077 0.000 1.183 186 P CA -1.057 62.060 63.100 0.030 0.000 0.761 186 P CB 0.193 31.892 31.700 -0.002 0.000 0.785 187 P HA -0.275 nan 4.420 nan 0.000 0.222 187 P C 1.657 179.001 177.300 0.072 0.000 1.157 187 P CA 2.524 65.653 63.100 0.048 0.000 0.905 187 P CB -0.492 31.229 31.700 0.035 0.000 0.792 188 G N -2.229 106.623 108.800 0.088 0.000 2.402 188 G HA2 -0.282 3.675 3.960 -0.004 0.000 0.216 188 G HA3 -0.282 3.675 3.960 -0.004 0.000 0.216 188 G C 1.575 176.543 174.900 0.113 0.000 1.162 188 G CA 0.563 45.716 45.100 0.089 0.000 0.777 188 G HN 0.253 nan 8.290 nan 0.000 0.539 189 Y N 1.985 122.306 120.300 0.034 0.000 2.242 189 Y HA 0.087 4.635 4.550 -0.004 0.000 0.291 189 Y C 2.816 178.771 175.900 0.093 0.000 1.137 189 Y CA 1.124 59.256 58.100 0.053 0.000 1.181 189 Y CB -0.160 38.327 38.460 0.045 0.000 0.989 189 Y HN 0.236 nan 8.280 nan 0.000 0.527 190 A N 0.222 123.107 122.820 0.108 0.000 2.014 190 A HA -0.091 4.227 4.320 -0.004 0.000 0.218 190 A C 2.266 179.938 177.584 0.146 0.000 1.163 190 A CA 1.286 53.391 52.037 0.112 0.000 0.652 190 A CB -0.410 18.632 19.000 0.071 0.000 0.808 190 A HN 0.501 nan 8.150 nan 0.000 0.449 191 R N -0.968 119.573 120.500 0.068 0.000 2.075 191 R HA -0.038 4.299 4.340 -0.004 0.000 0.226 191 R C 2.559 178.839 176.300 -0.034 0.000 1.114 191 R CA 1.147 57.274 56.100 0.045 0.000 0.972 191 R CB -0.445 29.870 30.300 0.025 0.000 0.869 191 R HN 0.508 nan 8.270 nan 0.000 0.437 192 S N 1.151 116.801 115.700 -0.082 0.000 2.372 192 S HA -0.146 4.321 4.470 -0.004 0.000 0.227 192 S C 1.930 176.394 174.600 -0.226 0.000 1.044 192 S CA 1.249 59.353 58.200 -0.159 0.000 1.050 192 S CB -0.169 62.929 63.200 -0.172 0.000 0.901 192 S HN 0.204 nan 8.310 nan 0.000 0.447 193 L N 1.240 122.344 121.223 -0.199 0.000 2.005 193 L HA -0.075 4.262 4.340 -0.004 0.000 0.207 193 L C 2.812 179.565 176.870 -0.194 0.000 1.072 193 L CA 1.714 56.492 54.840 -0.103 0.000 0.744 193 L CB -0.715 41.377 42.059 0.055 0.000 0.895 193 L HN 0.349 nan 8.230 nan 0.000 0.433 194 K N 1.057 121.350 120.400 -0.179 0.000 2.020 194 K HA -0.236 4.081 4.320 -0.004 0.000 0.212 194 K C 0.803 177.243 176.600 -0.267 0.000 1.050 194 K CA 1.695 57.765 56.287 -0.362 0.000 0.929 194 K CB -0.016 32.491 32.500 0.012 0.000 0.714 194 K HN 0.047 nan 8.250 nan 0.000 0.443 195 E N 0.425 120.506 120.200 -0.199 0.000 2.232 195 E HA 0.055 4.402 4.350 -0.004 0.000 0.296 195 E C -0.139 176.275 176.600 -0.310 0.000 1.372 195 E CA 0.001 56.281 56.400 -0.201 0.000 1.527 195 E CB 0.538 30.160 29.700 -0.130 0.000 1.424 195 E HN 0.119 nan 8.360 nan 0.000 0.485 196 K N -0.158 119.967 120.400 -0.459 0.000 2.765 196 K HA 0.175 4.493 4.320 -0.004 0.000 0.168 196 K C -0.264 175.833 176.600 -0.839 0.000 1.849 196 K CA 0.438 56.238 56.287 -0.812 0.000 1.350 196 K CB 0.195 31.893 32.500 -1.336 0.000 2.021 196 K HN 0.258 nan 8.250 nan 0.000 0.603 197 F N 0.703 120.545 119.950 -0.180 0.000 2.859 197 F HA 0.464 4.989 4.527 -0.005 0.000 0.324 197 F C 0.065 175.744 175.800 -0.203 0.000 1.158 197 F CA -0.350 57.544 58.000 -0.177 0.000 1.147 197 F CB 1.211 40.095 39.000 -0.193 0.000 1.137 197 F HN -0.228 nan 8.300 nan 0.000 0.516 198 L N 0.000 121.169 121.223 -0.091 0.000 2.949 198 L HA 0.000 4.337 4.340 -0.004 0.000 0.249 198 L CA 0.000 54.760 54.840 -0.134 0.000 0.813 198 L CB 0.000 41.889 42.059 -0.283 0.000 0.961 198 L HN 0.000 nan 8.230 nan 0.000 0.502