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 3f5t_1_A DATA FIRST_RESID 5 DATA SEQUENCE TVSSFQVDCF LWHVRKRFAD QELGDAPFLD RLRADQASLR GRGNTLGLDI DATA SEQUENCE ETATRAGKQI VERILEGESD XXXXXPASRY LTDMTLEEMS RDWFMLMPKQ DATA SEQUENCE KVAGSLCIKM DQAIMDKTII LKANFSVIFD RLETLILLRA FTEEGAIVGE DATA SEQUENCE ISPLPSLPGH TGEDVKNAIG VLIGGLEWND NTVRVTETIQ RFA VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 5 T HA 0.000 nan 4.350 nan 0.000 0.228 5 T C 0.000 174.741 174.700 0.068 0.000 1.109 5 T CA 0.000 62.125 62.100 0.042 0.000 1.349 5 T CB 0.000 68.878 68.868 0.016 0.000 0.612 6 V N 2.857 122.801 119.914 0.050 0.000 2.332 6 V HA -0.012 4.111 4.120 0.005 0.000 0.248 6 V C 2.633 178.805 176.094 0.130 0.000 1.055 6 V CA 2.922 65.270 62.300 0.081 0.000 1.038 6 V CB -1.805 30.043 31.823 0.041 0.000 0.651 6 V HN 0.772 nan 8.190 nan 0.000 0.450 7 S N 0.523 116.271 115.700 0.080 0.000 2.382 7 S HA -0.182 4.291 4.470 0.005 0.000 0.228 7 S C 2.022 176.671 174.600 0.081 0.000 1.027 7 S CA 1.638 59.878 58.200 0.066 0.000 0.991 7 S CB -0.857 62.366 63.200 0.037 0.000 0.823 7 S HN 0.604 nan 8.310 nan 0.000 0.469 8 S N 0.999 116.757 115.700 0.096 0.000 2.402 8 S HA 0.105 4.578 4.470 0.005 0.000 0.229 8 S C 1.287 175.975 174.600 0.147 0.000 1.021 8 S CA 0.875 59.137 58.200 0.104 0.000 0.974 8 S CB -0.488 62.766 63.200 0.091 0.000 0.800 8 S HN 0.583 nan 8.310 nan 0.000 0.484 9 F N 2.498 122.459 119.950 0.019 0.000 2.163 9 F HA -0.076 4.454 4.527 0.006 0.000 0.297 9 F C 2.276 178.093 175.800 0.028 0.000 1.094 9 F CA 1.328 59.338 58.000 0.016 0.000 1.290 9 F CB -0.431 38.571 39.000 0.002 0.000 1.017 9 F HN 0.180 nan 8.300 nan 0.000 0.483 10 Q N -0.573 119.259 119.800 0.052 0.000 2.167 10 Q HA -0.132 4.211 4.340 0.005 0.000 0.202 10 Q C 2.282 178.281 176.000 -0.002 0.000 0.970 10 Q CA 1.653 57.440 55.803 -0.026 0.000 0.855 10 Q CB -0.421 28.332 28.738 0.025 0.000 0.911 10 Q HN 0.332 nan 8.270 nan 0.000 0.438 11 V N 1.598 121.533 119.914 0.035 0.000 2.307 11 V HA -0.229 3.894 4.120 0.005 0.000 0.245 11 V C 1.607 177.763 176.094 0.104 0.000 1.045 11 V CA 1.904 64.252 62.300 0.081 0.000 1.024 11 V CB -0.437 31.428 31.823 0.070 0.000 0.651 11 V HN 0.320 nan 8.190 nan 0.000 0.449 12 D N -0.301 120.123 120.400 0.040 0.000 2.084 12 D HA -0.167 4.476 4.640 0.005 0.000 0.194 12 D C 2.214 178.527 176.300 0.022 0.000 0.990 12 D CA 1.779 55.799 54.000 0.033 0.000 0.826 12 D CB -0.621 40.179 40.800 -0.000 0.000 0.971 12 D HN 0.420 nan 8.370 nan 0.000 0.453 13 C N 0.529 119.748 119.300 -0.135 0.000 2.396 13 C HA -0.206 4.257 4.460 0.005 0.000 0.279 13 C C 2.529 177.569 174.990 0.085 0.000 1.229 13 C CA 0.430 59.355 59.018 -0.155 0.000 1.801 13 C CB -1.391 26.140 27.740 -0.349 0.000 2.050 13 C HN 0.307 nan 8.230 nan 0.000 0.491 14 F N 0.466 120.402 119.950 -0.023 0.000 2.187 14 F HA 0.037 4.567 4.527 0.005 0.000 0.295 14 F C 2.139 178.020 175.800 0.136 0.000 1.091 14 F CA 1.222 59.244 58.000 0.036 0.000 1.308 14 F CB -0.107 38.892 39.000 -0.001 0.000 1.030 14 F HN 0.070 nan 8.300 nan 0.000 0.487 15 L N -1.247 120.029 121.223 0.089 0.000 2.072 15 L HA -0.195 4.148 4.340 0.005 0.000 0.205 15 L C 2.228 179.106 176.870 0.013 0.000 1.079 15 L CA 1.369 56.205 54.840 -0.007 0.000 0.752 15 L CB -1.070 41.032 42.059 0.072 0.000 0.906 15 L HN 0.384 nan 8.230 nan 0.000 0.436 16 W N 0.883 122.135 121.300 -0.079 0.000 2.298 16 W HA -0.320 4.343 4.660 0.006 0.000 0.328 16 W C 2.842 179.313 176.519 -0.080 0.000 1.259 16 W CA 2.277 59.577 57.345 -0.076 0.000 1.251 16 W CB -0.501 28.921 29.460 -0.063 0.000 1.161 16 W HN 0.184 nan 8.180 nan 0.000 0.466 17 H N -0.104 119.181 119.070 0.358 0.000 2.437 17 H HA -0.239 4.320 4.556 0.005 0.000 0.296 17 H C 1.810 177.058 175.328 -0.133 0.000 1.121 17 H CA 2.916 59.076 56.048 0.187 0.000 1.255 17 H CB -0.236 29.562 29.762 0.059 0.000 1.366 17 H HN 0.282 nan 8.280 nan 0.000 0.512 18 V N -1.564 118.226 119.914 -0.205 0.000 2.725 18 V HA 0.021 4.144 4.120 0.005 0.000 0.247 18 V C 2.580 178.544 176.094 -0.217 0.000 1.058 18 V CA 1.222 63.373 62.300 -0.248 0.000 1.080 18 V CB -0.558 31.091 31.823 -0.290 0.000 0.713 18 V HN 0.117 nan 8.190 nan 0.000 0.465 19 R N 0.945 121.297 120.500 -0.247 0.000 2.120 19 R HA -0.160 4.183 4.340 0.005 0.000 0.234 19 R C 2.428 178.571 176.300 -0.261 0.000 1.123 19 R CA 1.755 57.726 56.100 -0.215 0.000 0.975 19 R CB -0.267 29.863 30.300 -0.284 0.000 0.866 19 R HN 0.624 nan 8.270 nan 0.000 0.446 20 K N 0.370 120.450 120.400 -0.535 0.000 2.089 20 K HA -0.217 4.106 4.320 0.005 0.000 0.210 20 K C 1.999 178.471 176.600 -0.213 0.000 1.048 20 K CA 1.571 57.538 56.287 -0.534 0.000 0.926 20 K CB 0.009 32.117 32.500 -0.654 0.000 0.714 20 K HN 0.093 nan 8.250 nan 0.000 0.448 21 R N -0.019 120.392 120.500 -0.149 0.000 2.115 21 R HA -0.214 4.130 4.340 0.005 0.000 0.239 21 R C 2.286 178.590 176.300 0.006 0.000 1.133 21 R CA 1.923 57.983 56.100 -0.066 0.000 0.935 21 R CB -1.188 29.081 30.300 -0.052 0.000 0.853 21 R HN 0.354 nan 8.270 nan 0.000 0.433 22 F N 1.291 121.199 119.950 -0.070 0.000 2.115 22 F HA -0.274 4.257 4.527 0.005 0.000 0.300 22 F C 2.212 177.970 175.800 -0.069 0.000 1.092 22 F CA 1.887 59.840 58.000 -0.079 0.000 1.245 22 F CB -0.296 38.632 39.000 -0.120 0.000 0.995 22 F HN 0.072 nan 8.300 nan 0.000 0.481 23 A N -0.993 121.717 122.820 -0.183 0.000 2.044 23 A HA -0.005 4.319 4.320 0.005 0.000 0.213 23 A C 1.841 179.324 177.584 -0.168 0.000 1.169 23 A CA 0.893 52.776 52.037 -0.256 0.000 0.724 23 A CB -0.882 18.187 19.000 0.115 0.000 0.840 23 A HN 0.395 nan 8.150 nan 0.000 0.463 24 D N -0.455 119.878 120.400 -0.110 0.000 2.203 24 D HA -0.195 4.448 4.640 0.005 0.000 0.199 24 D C 1.748 177.989 176.300 -0.098 0.000 0.997 24 D CA 1.978 55.920 54.000 -0.096 0.000 0.863 24 D CB 0.203 40.945 40.800 -0.097 0.000 0.928 24 D HN 0.542 nan 8.370 nan 0.000 0.458 25 Q N -1.092 118.630 119.800 -0.131 0.000 2.599 25 Q HA 0.246 4.589 4.340 0.005 0.000 0.229 25 Q C 1.123 177.019 176.000 -0.172 0.000 0.800 25 Q CA 0.057 55.787 55.803 -0.122 0.000 0.937 25 Q CB 0.037 28.720 28.738 -0.091 0.000 1.285 25 Q HN 0.050 nan 8.270 nan 0.000 0.600 26 E N 0.986 121.026 120.200 -0.267 0.000 4.505 26 E HA 0.001 4.354 4.350 0.005 0.000 0.553 26 E C 1.183 177.577 176.600 -0.344 0.000 1.022 26 E CA 0.042 56.252 56.400 -0.316 0.000 3.619 26 E CB -0.193 29.282 29.700 -0.375 0.000 2.034 26 E HN 0.105 nan 8.360 nan 0.000 0.479 27 L N -0.622 120.359 121.223 -0.403 0.000 2.027 27 L HA -0.020 4.323 4.340 0.005 0.000 0.206 27 L C 1.195 177.890 176.870 -0.291 0.000 1.074 27 L CA 1.677 56.353 54.840 -0.272 0.000 0.745 27 L CB -0.685 41.265 42.059 -0.182 0.000 0.898 27 L HN 0.689 nan 8.230 nan 0.000 0.433 28 G N -0.194 108.297 108.800 -0.515 0.000 2.523 28 G HA2 -0.367 3.596 3.960 0.005 0.000 0.271 28 G HA3 -0.367 3.596 3.960 0.005 0.000 0.271 28 G C -0.458 174.383 174.900 -0.099 0.000 1.146 28 G CA 0.341 45.255 45.100 -0.310 0.000 0.961 28 G HN 0.824 nan 8.290 nan 0.000 0.549 29 D N -2.852 117.567 120.400 0.032 0.000 2.908 29 D HA 0.582 5.225 4.640 0.005 0.000 0.234 29 D C 0.697 177.068 176.300 0.119 0.000 0.885 29 D CA 1.112 55.163 54.000 0.085 0.000 0.924 29 D CB -0.248 40.633 40.800 0.135 0.000 3.943 29 D HN 1.540 nan 8.370 nan 0.000 0.498 30 A N 2.964 125.832 122.820 0.079 0.000 1.845 30 A HA 0.131 4.455 4.320 0.005 0.000 0.215 30 A C -0.764 176.869 177.584 0.081 0.000 1.195 30 A CA 1.902 53.978 52.037 0.066 0.000 0.616 30 A CB -1.346 17.680 19.000 0.043 0.000 0.832 30 A HN 0.605 nan 8.150 nan 0.000 0.443 31 P HA -0.160 nan 4.420 nan 0.000 0.215 31 P C 1.469 178.842 177.300 0.122 0.000 1.153 31 P CA 1.104 64.258 63.100 0.090 0.000 0.853 31 P CB -0.158 31.595 31.700 0.087 0.000 0.788 32 F N -0.083 119.888 119.950 0.036 0.000 2.102 32 F HA -0.165 4.365 4.527 0.005 0.000 0.298 32 F C 1.856 177.673 175.800 0.029 0.000 1.105 32 F CA 1.285 59.312 58.000 0.044 0.000 1.239 32 F CB -0.791 38.262 39.000 0.088 0.000 0.991 32 F HN -0.230 nan 8.300 nan 0.000 0.474 33 L N 0.288 121.581 121.223 0.117 0.000 2.291 33 L HA -0.104 4.239 4.340 0.005 0.000 0.214 33 L C 1.690 178.550 176.870 -0.017 0.000 1.120 33 L CA 1.459 56.307 54.840 0.014 0.000 0.799 33 L CB -1.135 40.971 42.059 0.078 0.000 0.925 33 L HN 0.069 nan 8.230 nan 0.000 0.446 34 D N -0.877 119.526 120.400 0.006 0.000 2.149 34 D HA -0.078 4.565 4.640 0.005 0.000 0.201 34 D C 2.294 178.590 176.300 -0.006 0.000 0.972 34 D CA 0.698 54.705 54.000 0.011 0.000 0.835 34 D CB 0.151 40.966 40.800 0.025 0.000 0.966 34 D HN 0.235 nan 8.370 nan 0.000 0.476 35 R N -0.103 120.365 120.500 -0.053 0.000 2.096 35 R HA -0.087 4.257 4.340 0.005 0.000 0.235 35 R C 2.087 178.350 176.300 -0.062 0.000 1.127 35 R CA 0.493 56.549 56.100 -0.072 0.000 0.968 35 R CB -0.284 29.938 30.300 -0.130 0.000 0.861 35 R HN 0.142 nan 8.270 nan 0.000 0.440 36 L N 0.979 122.112 121.223 -0.149 0.000 2.093 36 L HA -0.102 4.241 4.340 0.005 0.000 0.208 36 L C 2.328 179.376 176.870 0.296 0.000 1.085 36 L CA 1.585 56.416 54.840 -0.015 0.000 0.755 36 L CB -0.312 41.569 42.059 -0.296 0.000 0.904 36 L HN 0.012 nan 8.230 nan 0.000 0.435 37 R N -1.121 119.460 120.500 0.135 0.000 2.070 37 R HA -0.147 4.197 4.340 0.005 0.000 0.233 37 R C 2.178 178.534 176.300 0.093 0.000 1.137 37 R CA 1.460 57.635 56.100 0.124 0.000 0.945 37 R CB -0.561 29.779 30.300 0.066 0.000 0.845 37 R HN 0.458 nan 8.270 nan 0.000 0.430 38 A N 1.266 124.127 122.820 0.068 0.000 1.902 38 A HA -0.172 4.151 4.320 0.005 0.000 0.217 38 A C 1.527 179.141 177.584 0.050 0.000 1.181 38 A CA 1.792 53.856 52.037 0.045 0.000 0.623 38 A CB -0.357 18.664 19.000 0.034 0.000 0.818 38 A HN 0.207 nan 8.150 nan 0.000 0.443 39 D N -1.002 119.458 120.400 0.100 0.000 2.219 39 D HA -0.115 4.528 4.640 0.005 0.000 0.205 39 D C 1.981 178.249 176.300 -0.053 0.000 0.970 39 D CA 1.074 55.140 54.000 0.110 0.000 0.851 39 D CB -0.235 40.719 40.800 0.258 0.000 0.943 39 D HN 0.652 nan 8.370 nan 0.000 0.488 40 Q N -0.057 119.697 119.800 -0.077 0.000 2.137 40 Q HA -0.011 4.332 4.340 0.005 0.000 0.198 40 Q C 1.966 177.832 176.000 -0.224 0.000 0.960 40 Q CA 0.964 56.508 55.803 -0.430 0.000 0.847 40 Q CB 0.108 28.622 28.738 -0.372 0.000 0.915 40 Q HN 0.198 nan 8.270 nan 0.000 0.448 41 A N 0.647 123.416 122.820 -0.084 0.000 1.898 41 A HA -0.172 4.151 4.320 0.005 0.000 0.216 41 A C 2.182 179.751 177.584 -0.025 0.000 1.181 41 A CA 1.809 53.820 52.037 -0.044 0.000 0.620 41 A CB -0.786 18.208 19.000 -0.010 0.000 0.819 41 A HN 0.540 nan 8.150 nan 0.000 0.442 42 S N -0.029 115.663 115.700 -0.013 0.000 2.399 42 S HA -0.101 4.372 4.470 0.005 0.000 0.231 42 S C 1.864 176.494 174.600 0.050 0.000 1.022 42 S CA 1.464 59.677 58.200 0.021 0.000 0.983 42 S CB -0.646 62.574 63.200 0.033 0.000 0.803 42 S HN 0.462 nan 8.310 nan 0.000 0.480 43 L N 0.423 121.638 121.223 -0.015 0.000 2.109 43 L HA 0.021 4.364 4.340 0.005 0.000 0.207 43 L C 3.162 180.110 176.870 0.129 0.000 1.086 43 L CA 0.709 55.570 54.840 0.035 0.000 0.760 43 L CB -0.517 41.400 42.059 -0.237 0.000 0.910 43 L HN 0.198 nan 8.230 nan 0.000 0.437 44 R N 0.701 121.208 120.500 0.011 0.000 2.113 44 R HA -0.140 4.203 4.340 0.005 0.000 0.231 44 R C 2.311 178.637 176.300 0.043 0.000 1.129 44 R CA 1.756 57.867 56.100 0.019 0.000 0.915 44 R CB -1.616 28.673 30.300 -0.019 0.000 0.837 44 R HN 0.401 nan 8.270 nan 0.000 0.430 45 G N 1.399 110.216 108.800 0.028 0.000 2.529 45 G HA2 -0.304 3.659 3.960 0.005 0.000 0.219 45 G HA3 -0.304 3.659 3.960 0.005 0.000 0.219 45 G C 1.613 176.513 174.900 0.000 0.000 1.177 45 G CA 0.958 46.066 45.100 0.013 0.000 0.773 45 G HN 0.329 nan 8.290 nan 0.000 0.573 46 R N 0.222 120.746 120.500 0.039 0.000 2.148 46 R HA 0.003 4.346 4.340 0.005 0.000 0.227 46 R C 2.888 179.015 176.300 -0.288 0.000 1.103 46 R CA 0.739 56.813 56.100 -0.044 0.000 0.983 46 R CB -0.467 29.885 30.300 0.086 0.000 0.874 46 R HN 0.377 nan 8.270 nan 0.000 0.451 47 G N 1.174 109.892 108.800 -0.136 0.000 2.418 47 G HA2 -0.293 3.670 3.960 0.005 0.000 0.217 47 G HA3 -0.293 3.670 3.960 0.005 0.000 0.217 47 G C 1.099 175.884 174.900 -0.192 0.000 1.158 47 G CA 0.910 45.864 45.100 -0.243 0.000 0.771 47 G HN 0.286 nan 8.290 nan 0.000 0.545 48 N N 0.111 118.753 118.700 -0.097 0.000 2.084 48 N HA -0.099 4.644 4.740 0.005 0.000 0.190 48 N C 2.546 178.000 175.510 -0.094 0.000 1.030 48 N CA 2.077 55.083 53.050 -0.074 0.000 0.849 48 N CB -0.324 38.138 38.487 -0.042 0.000 1.012 48 N HN 0.439 nan 8.380 nan 0.000 0.423 49 T N -1.010 113.478 114.554 -0.111 0.000 2.821 49 T HA -0.021 4.332 4.350 0.005 0.000 0.267 49 T C 1.762 176.378 174.700 -0.139 0.000 1.046 49 T CA 0.798 62.834 62.100 -0.105 0.000 1.139 49 T CB -0.450 68.365 68.868 -0.089 0.000 0.871 49 T HN 0.105 nan 8.240 nan 0.000 0.454 50 L N 0.796 121.884 121.223 -0.227 0.000 2.313 50 L HA 0.273 4.617 4.340 0.005 0.000 0.214 50 L C 1.860 178.617 176.870 -0.189 0.000 1.119 50 L CA 0.552 55.234 54.840 -0.263 0.000 0.809 50 L CB -0.855 40.910 42.059 -0.490 0.000 0.933 50 L HN 0.627 nan 8.230 nan 0.000 0.449 51 G N 1.315 110.023 108.800 -0.153 0.000 2.333 51 G HA2 -0.240 3.723 3.960 0.005 0.000 0.296 51 G HA3 -0.240 3.723 3.960 0.005 0.000 0.296 51 G C -0.715 174.137 174.900 -0.080 0.000 1.059 51 G CA 0.127 45.172 45.100 -0.092 0.000 1.050 51 G HN 0.127 nan 8.290 nan 0.000 0.508 52 L N -0.535 120.633 121.223 -0.092 0.000 2.506 52 L HA 0.851 5.194 4.340 0.005 0.000 0.257 52 L C -1.362 175.560 176.870 0.086 0.000 0.964 52 L CA -0.989 53.846 54.840 -0.008 0.000 0.836 52 L CB 2.479 44.519 42.059 -0.031 0.000 1.384 52 L HN 0.123 nan 8.230 nan 0.000 0.410 53 D N 1.780 122.261 120.400 0.135 0.000 2.738 53 D HA 0.462 5.105 4.640 0.005 0.000 0.237 53 D C 1.134 177.508 176.300 0.124 0.000 1.123 53 D CA -0.388 53.701 54.000 0.148 0.000 0.856 53 D CB 2.021 42.861 40.800 0.067 0.000 1.552 53 D HN 0.394 nan 8.370 nan 0.000 0.480 54 I N 1.360 121.980 120.570 0.084 0.000 2.231 54 I HA -0.331 3.842 4.170 0.005 0.000 0.251 54 I C 2.184 178.275 176.117 -0.044 0.000 1.076 54 I CA 1.549 62.821 61.300 -0.047 0.000 1.347 54 I CB -0.179 37.750 38.000 -0.119 0.000 1.038 54 I HN 0.526 nan 8.210 nan 0.000 0.429 55 E N 0.215 120.409 120.200 -0.010 0.000 2.007 55 E HA -0.235 4.118 4.350 0.005 0.000 0.194 55 E C 2.400 178.995 176.600 -0.008 0.000 0.999 55 E CA 2.372 58.767 56.400 -0.009 0.000 0.811 55 E CB -0.706 28.996 29.700 0.005 0.000 0.762 55 E HN 0.693 nan 8.360 nan 0.000 0.450 56 T N 0.096 114.658 114.554 0.013 0.000 2.653 56 T HA -0.217 4.136 4.350 0.005 0.000 0.268 56 T C 2.094 176.802 174.700 0.014 0.000 1.035 56 T CA 2.157 64.269 62.100 0.019 0.000 1.154 56 T CB -0.486 68.407 68.868 0.042 0.000 0.862 56 T HN 0.180 nan 8.240 nan 0.000 0.441 57 A N 1.557 124.392 122.820 0.025 0.000 1.930 57 A HA 0.002 4.325 4.320 0.005 0.000 0.217 57 A C 2.678 180.230 177.584 -0.053 0.000 1.175 57 A CA 2.072 54.108 52.037 -0.001 0.000 0.627 57 A CB -1.343 17.620 19.000 -0.060 0.000 0.815 57 A HN 0.638 nan 8.150 nan 0.000 0.443 58 T N -0.081 114.439 114.554 -0.058 0.000 2.777 58 T HA -0.110 4.243 4.350 0.005 0.000 0.266 58 T C 2.055 176.751 174.700 -0.006 0.000 1.040 58 T CA 1.251 63.346 62.100 -0.008 0.000 1.141 58 T CB -0.213 68.602 68.868 -0.088 0.000 0.868 58 T HN 0.350 nan 8.240 nan 0.000 0.444 59 R N 1.928 122.399 120.500 -0.048 0.000 2.073 59 R HA 0.144 4.487 4.340 0.005 0.000 0.234 59 R C 2.765 178.995 176.300 -0.118 0.000 1.134 59 R CA 1.476 57.535 56.100 -0.069 0.000 0.952 59 R CB -1.500 28.774 30.300 -0.044 0.000 0.850 59 R HN 0.480 nan 8.270 nan 0.000 0.433 60 A N 0.734 123.502 122.820 -0.087 0.000 2.024 60 A HA -0.056 4.268 4.320 0.005 0.000 0.220 60 A C 2.398 179.882 177.584 -0.166 0.000 1.164 60 A CA 1.762 53.741 52.037 -0.097 0.000 0.643 60 A CB -0.964 18.011 19.000 -0.042 0.000 0.806 60 A HN 0.433 nan 8.150 nan 0.000 0.451 61 G N -0.175 108.512 108.800 -0.189 0.000 2.402 61 G HA2 -0.193 3.770 3.960 0.005 0.000 0.216 61 G HA3 -0.193 3.770 3.960 0.005 0.000 0.216 61 G C 1.608 175.905 174.900 -1.005 0.000 1.162 61 G CA 0.961 45.882 45.100 -0.298 0.000 0.777 61 G HN 0.558 nan 8.290 nan 0.000 0.539 62 K N 0.076 119.702 120.400 -1.290 0.000 2.001 62 K HA -0.246 4.077 4.320 0.005 0.000 0.223 62 K C 3.100 179.277 176.600 -0.706 0.000 1.055 62 K CA 2.402 57.866 56.287 -1.371 0.000 0.965 62 K CB -0.759 31.447 32.500 -0.490 0.000 0.730 62 K HN 0.429 nan 8.250 nan 0.000 0.449 63 Q N 1.344 120.912 119.800 -0.388 0.000 2.061 63 Q HA -0.147 4.196 4.340 0.005 0.000 0.204 63 Q C 2.021 177.905 176.000 -0.194 0.000 0.984 63 Q CA 2.022 57.692 55.803 -0.221 0.000 0.846 63 Q CB -0.978 27.675 28.738 -0.142 0.000 0.902 63 Q HN 0.500 nan 8.270 nan 0.000 0.421 64 I N -0.402 120.044 120.570 -0.206 0.000 2.454 64 I HA -0.188 3.985 4.170 0.005 0.000 0.254 64 I C 1.898 177.949 176.117 -0.110 0.000 1.156 64 I CA 1.073 62.296 61.300 -0.128 0.000 1.433 64 I CB 0.295 38.240 38.000 -0.091 0.000 1.082 64 I HN 0.334 nan 8.210 nan 0.000 0.432 65 V N -0.343 119.462 119.914 -0.182 0.000 2.788 65 V HA -0.052 4.071 4.120 0.005 0.000 0.241 65 V C 1.936 178.009 176.094 -0.036 0.000 1.083 65 V CA 0.873 63.137 62.300 -0.061 0.000 1.103 65 V CB -0.129 31.746 31.823 0.087 0.000 0.800 65 V HN 0.283 nan 8.190 nan 0.000 0.476 66 E N -0.065 120.073 120.200 -0.104 0.000 2.338 66 E HA -0.130 4.223 4.350 0.005 0.000 0.197 66 E C 2.291 178.876 176.600 -0.025 0.000 1.007 66 E CA 0.468 56.851 56.400 -0.029 0.000 0.849 66 E CB 0.048 29.726 29.700 -0.037 0.000 0.774 66 E HN 0.324 nan 8.360 nan 0.000 0.506 67 R N 0.078 120.551 120.500 -0.046 0.000 2.075 67 R HA -0.047 4.296 4.340 0.005 0.000 0.226 67 R C 2.471 178.764 176.300 -0.012 0.000 1.114 67 R CA 1.165 57.248 56.100 -0.028 0.000 0.972 67 R CB -0.890 29.388 30.300 -0.037 0.000 0.869 67 R HN 0.257 nan 8.270 nan 0.000 0.437 68 I N 0.777 121.341 120.570 -0.010 0.000 2.614 68 I HA -0.012 4.161 4.170 0.005 0.000 0.258 68 I C 1.892 178.018 176.117 0.014 0.000 1.189 68 I CA 1.120 62.423 61.300 0.004 0.000 1.462 68 I CB -1.060 36.946 38.000 0.009 0.000 1.092 68 I HN 0.041 nan 8.210 nan 0.000 0.442 69 L N 1.113 122.348 121.223 0.021 0.000 3.163 69 L HA 0.160 4.503 4.340 0.005 0.000 0.261 69 L C 0.110 176.992 176.870 0.020 0.000 1.313 69 L CA 0.446 55.304 54.840 0.030 0.000 1.111 69 L CB -0.744 41.343 42.059 0.047 0.000 1.511 69 L HN 0.568 nan 8.230 nan 0.000 0.419 70 E N -0.692 119.516 120.200 0.014 0.000 2.415 70 E HA 0.181 4.534 4.350 0.005 0.000 0.302 70 E C 0.422 177.027 176.600 0.008 0.000 0.907 70 E CA 0.146 56.552 56.400 0.010 0.000 0.798 70 E CB 1.903 31.606 29.700 0.006 0.000 1.315 70 E HN 0.282 nan 8.360 nan 0.000 0.396 71 G N 3.581 112.386 108.800 0.007 0.000 3.304 71 G HA2 -0.344 3.619 3.960 0.005 0.000 0.859 71 G HA3 -0.344 3.619 3.960 0.005 0.000 0.859 71 G C 0.470 175.376 174.900 0.010 0.000 0.958 71 G CA 1.352 46.458 45.100 0.008 0.000 0.765 71 G HN 0.633 nan 8.290 nan 0.000 1.149 72 E N -0.710 119.497 120.200 0.011 0.000 2.714 72 E HA 0.413 4.766 4.350 0.005 0.000 0.219 72 E C 0.649 177.258 176.600 0.015 0.000 0.979 72 E CA 0.371 56.779 56.400 0.013 0.000 1.092 72 E CB 0.734 30.442 29.700 0.013 0.000 1.049 72 E HN 0.349 nan 8.360 nan 0.000 0.487 73 S N 2.524 118.232 115.700 0.015 0.000 3.348 73 S HA -0.163 4.310 4.470 0.005 0.000 0.366 73 S C -0.297 174.310 174.600 0.012 0.000 0.953 73 S CA 0.844 59.053 58.200 0.015 0.000 1.255 73 S CB -0.925 62.288 63.200 0.023 0.000 0.906 73 S HN 0.356 nan 8.310 nan 0.000 0.495 81 A N 0.498 123.325 122.820 0.013 0.000 2.655 81 A HA 0.453 4.776 4.320 0.005 0.000 0.297 81 A C 0.626 178.216 177.584 0.010 0.000 1.461 81 A CA 0.284 52.319 52.037 -0.003 0.000 1.146 81 A CB -0.120 18.863 19.000 -0.028 0.000 1.108 81 A HN 0.355 nan 8.150 nan 0.000 0.550 82 S N 1.816 117.527 115.700 0.017 0.000 2.565 82 S HA 0.631 5.104 4.470 0.005 0.000 0.274 82 S C 0.634 175.241 174.600 0.012 0.000 1.309 82 S CA -0.460 57.754 58.200 0.024 0.000 1.043 82 S CB 0.386 63.600 63.200 0.024 0.000 0.939 82 S HN 0.927 nan 8.310 nan 0.000 0.504 83 R N 2.082 122.593 120.500 0.019 0.000 3.407 83 R HA 0.615 4.958 4.340 0.005 0.000 0.249 83 R C -1.899 174.455 176.300 0.091 0.000 1.359 83 R CA -0.882 55.234 56.100 0.027 0.000 1.012 83 R CB 0.491 30.784 30.300 -0.011 0.000 1.511 83 R HN 0.508 nan 8.270 nan 0.000 0.474 84 Y N 0.316 120.534 120.300 -0.138 0.000 2.333 84 Y HA 0.494 5.047 4.550 0.005 0.000 0.319 84 Y C -2.076 173.677 175.900 -0.245 0.000 1.200 84 Y CA -0.940 57.057 58.100 -0.171 0.000 1.084 84 Y CB 1.585 39.979 38.460 -0.109 0.000 1.268 84 Y HN 0.529 nan 8.280 nan 0.000 0.422 85 L N 5.346 126.067 121.223 -0.837 0.000 2.362 85 L HA 0.866 5.209 4.340 0.005 0.000 0.271 85 L C -0.646 175.644 176.870 -0.967 0.000 1.002 85 L CA -0.983 53.347 54.840 -0.850 0.000 0.818 85 L CB 2.518 44.025 42.059 -0.920 0.000 1.298 85 L HN 0.753 nan 8.230 nan 0.000 0.420 86 T N -3.386 110.793 114.554 -0.625 0.000 3.011 86 T HA 0.343 4.696 4.350 0.005 0.000 0.303 86 T C -0.379 174.180 174.700 -0.235 0.000 0.997 86 T CA -0.734 61.094 62.100 -0.453 0.000 1.007 86 T CB 2.143 70.769 68.868 -0.404 0.000 1.017 86 T HN 0.406 nan 8.240 nan 0.000 0.443 87 D N 1.883 122.197 120.400 -0.143 0.000 2.355 87 D HA 0.240 4.883 4.640 0.005 0.000 0.206 87 D C 0.473 176.727 176.300 -0.077 0.000 1.010 87 D CA 0.651 54.604 54.000 -0.079 0.000 0.875 87 D CB 0.315 41.105 40.800 -0.017 0.000 0.966 87 D HN 0.563 nan 8.370 nan 0.000 0.512 88 M N 0.575 120.144 119.600 -0.051 0.000 2.404 88 M HA 0.245 4.728 4.480 0.005 0.000 0.338 88 M C 0.279 176.568 176.300 -0.019 0.000 1.150 88 M CA -0.529 54.755 55.300 -0.027 0.000 1.016 88 M CB 2.151 34.784 32.600 0.055 0.000 1.672 88 M HN -0.169 nan 8.290 nan 0.000 0.448 89 T N -0.796 113.746 114.554 -0.020 0.000 2.849 89 T HA 0.380 4.733 4.350 0.005 0.000 0.284 89 T C 1.246 175.966 174.700 0.032 0.000 1.004 89 T CA -0.859 61.241 62.100 0.000 0.000 1.021 89 T CB 0.756 69.618 68.868 -0.011 0.000 1.013 89 T HN 0.650 nan 8.240 nan 0.000 0.527 90 L N 0.048 121.295 121.223 0.040 0.000 2.081 90 L HA -0.133 4.210 4.340 0.005 0.000 0.212 90 L C 3.118 180.023 176.870 0.058 0.000 1.080 90 L CA 1.698 56.571 54.840 0.054 0.000 0.754 90 L CB -0.701 41.386 42.059 0.048 0.000 0.893 90 L HN 0.803 nan 8.230 nan 0.000 0.433 91 E N 0.881 121.109 120.200 0.048 0.000 2.058 91 E HA -0.243 4.110 4.350 0.005 0.000 0.194 91 E C 1.947 178.594 176.600 0.077 0.000 0.997 91 E CA 1.621 58.055 56.400 0.055 0.000 0.801 91 E CB 0.007 29.731 29.700 0.040 0.000 0.746 91 E HN 0.556 nan 8.360 nan 0.000 0.450 92 E N -0.262 119.982 120.200 0.073 0.000 2.110 92 E HA -0.159 4.195 4.350 0.005 0.000 0.193 92 E C 2.230 178.931 176.600 0.169 0.000 0.988 92 E CA 1.172 57.654 56.400 0.137 0.000 0.804 92 E CB -0.117 29.625 29.700 0.069 0.000 0.745 92 E HN 0.342 nan 8.360 nan 0.000 0.458 93 M N 0.063 119.734 119.600 0.117 0.000 2.349 93 M HA -0.062 4.421 4.480 0.005 0.000 0.266 93 M C 2.183 178.539 176.300 0.094 0.000 1.076 93 M CA 1.112 56.472 55.300 0.101 0.000 1.126 93 M CB 0.140 32.797 32.600 0.096 0.000 1.392 93 M HN 0.066 nan 8.290 nan 0.000 0.440 94 S N -0.791 114.967 115.700 0.097 0.000 2.523 94 S HA 0.154 4.628 4.470 0.005 0.000 0.217 94 S C 0.784 175.457 174.600 0.120 0.000 0.996 94 S CA -0.628 57.633 58.200 0.101 0.000 0.921 94 S CB 0.076 63.326 63.200 0.083 0.000 0.829 94 S HN 0.327 nan 8.310 nan 0.000 0.495 95 R N 1.895 122.471 120.500 0.126 0.000 2.640 95 R HA 0.048 4.391 4.340 0.005 0.000 0.270 95 R C -1.004 175.428 176.300 0.221 0.000 1.024 95 R CA 0.175 56.365 56.100 0.149 0.000 1.085 95 R CB 0.121 30.507 30.300 0.144 0.000 0.963 95 R HN 0.246 nan 8.270 nan 0.000 0.426 96 D N 3.704 124.238 120.400 0.223 0.000 2.339 96 D HA 0.217 4.860 4.640 0.005 0.000 0.245 96 D C -0.287 176.255 176.300 0.402 0.000 1.115 96 D CA 0.524 54.692 54.000 0.280 0.000 0.917 96 D CB 0.670 41.577 40.800 0.178 0.000 1.192 96 D HN 0.476 nan 8.370 nan 0.000 0.428 97 W N 1.430 122.786 121.300 0.094 0.000 2.982 97 W HA 0.500 5.164 4.660 0.006 0.000 0.344 97 W C -2.299 174.298 176.519 0.131 0.000 1.215 97 W CA -1.258 56.119 57.345 0.054 0.000 1.182 97 W CB -0.124 29.280 29.460 -0.092 0.000 1.437 97 W HN 0.309 nan 8.180 nan 0.000 0.570 98 F N 0.138 119.968 119.950 -0.200 0.000 2.645 98 F HA 0.806 5.337 4.527 0.005 0.000 0.310 98 F C -1.109 174.528 175.800 -0.272 0.000 1.102 98 F CA -1.956 55.782 58.000 -0.437 0.000 0.952 98 F CB 1.574 40.454 39.000 -0.200 0.000 1.326 98 F HN 0.160 nan 8.300 nan 0.000 0.456 99 M N 3.111 122.597 119.600 -0.189 0.000 2.268 99 M HA 0.343 4.826 4.480 0.005 0.000 0.344 99 M C 0.363 176.753 176.300 0.150 0.000 1.106 99 M CA -0.879 54.381 55.300 -0.066 0.000 1.010 99 M CB 2.015 34.556 32.600 -0.098 0.000 1.649 99 M HN 0.902 nan 8.290 nan 0.000 0.443 100 L N 3.788 125.113 121.223 0.170 0.000 2.131 100 L HA 0.191 4.534 4.340 0.005 0.000 0.206 100 L C 0.280 177.203 176.870 0.088 0.000 1.087 100 L CA 1.824 56.780 54.840 0.194 0.000 0.767 100 L CB 0.231 42.407 42.059 0.195 0.000 0.917 100 L HN 0.675 nan 8.230 nan 0.000 0.441 101 M N 1.369 121.005 119.600 0.059 0.000 1.998 101 M HA 0.361 4.845 4.480 0.005 0.000 0.289 101 M C -2.376 173.935 176.300 0.018 0.000 0.886 101 M CA -1.771 53.548 55.300 0.032 0.000 0.853 101 M CB 1.329 33.947 32.600 0.031 0.000 1.462 101 M HN -0.141 nan 8.290 nan 0.000 0.375 102 P HA 0.178 nan 4.420 nan 0.000 0.271 102 P C -0.968 176.328 177.300 -0.007 0.000 1.218 102 P CA -0.229 62.863 63.100 -0.012 0.000 0.780 102 P CB 0.674 32.355 31.700 -0.033 0.000 0.901 103 K N 2.545 122.946 120.400 0.001 0.000 2.656 103 K HA 0.232 4.555 4.320 0.005 0.000 0.253 103 K C -1.263 175.342 176.600 0.007 0.000 1.002 103 K CA -0.472 55.814 56.287 -0.002 0.000 0.880 103 K CB 1.088 33.587 32.500 -0.002 0.000 1.232 103 K HN 0.530 nan 8.250 nan 0.000 0.456 104 Q N 3.259 123.059 119.800 -0.001 0.000 2.379 104 Q HA 0.535 4.878 4.340 0.005 0.000 0.278 104 Q C -1.458 174.542 176.000 -0.000 0.000 1.068 104 Q CA -1.171 54.636 55.803 0.007 0.000 0.816 104 Q CB 2.561 31.304 28.738 0.008 0.000 1.387 104 Q HN 0.511 nan 8.270 nan 0.000 0.413 105 K N -0.578 119.824 120.400 0.003 0.000 2.495 105 K HA 0.756 5.080 4.320 0.005 0.000 0.268 105 K C -1.391 175.210 176.600 0.002 0.000 1.008 105 K CA -1.005 55.282 56.287 -0.001 0.000 0.882 105 K CB 2.083 34.579 32.500 -0.006 0.000 1.443 105 K HN 0.321 nan 8.250 nan 0.000 0.447 106 V N 0.765 120.680 119.914 0.000 0.000 2.384 106 V HA 0.610 4.733 4.120 0.005 0.000 0.287 106 V C -0.829 175.265 176.094 0.000 0.000 1.020 106 V CA -0.634 61.667 62.300 0.003 0.000 0.850 106 V CB 1.085 32.912 31.823 0.006 0.000 0.987 106 V HN 0.890 nan 8.190 nan 0.000 0.436 107 A N 4.147 126.966 122.820 -0.002 0.000 2.508 107 A HA 0.768 5.091 4.320 0.005 0.000 0.336 107 A C 0.910 178.495 177.584 0.002 0.000 1.360 107 A CA 0.322 52.358 52.037 -0.003 0.000 0.841 107 A CB 0.262 19.256 19.000 -0.009 0.000 1.136 107 A HN 1.733 nan 8.150 nan 0.000 0.489 108 G N 1.872 110.678 108.800 0.009 0.000 2.950 108 G HA2 -0.248 3.715 3.960 0.005 0.000 0.299 108 G HA3 -0.248 3.715 3.960 0.005 0.000 0.299 108 G C 1.001 175.917 174.900 0.027 0.000 1.310 108 G CA 1.056 46.167 45.100 0.019 0.000 0.994 108 G HN 2.160 nan 8.290 nan 0.000 0.575 109 S N 0.075 115.799 115.700 0.040 0.000 2.843 109 S HA 0.709 5.183 4.470 0.005 0.000 0.249 109 S C -0.004 174.618 174.600 0.037 0.000 1.047 109 S CA -0.079 58.153 58.200 0.053 0.000 1.042 109 S CB 0.089 63.340 63.200 0.085 0.000 0.936 109 S HN 0.756 nan 8.310 nan 0.000 0.531 110 L N 1.306 122.527 121.223 -0.003 0.000 2.362 110 L HA 0.564 4.907 4.340 0.005 0.000 0.275 110 L C -0.569 176.289 176.870 -0.020 0.000 0.998 110 L CA -0.858 53.955 54.840 -0.046 0.000 0.820 110 L CB 1.816 43.812 42.059 -0.105 0.000 1.270 110 L HN 0.282 nan 8.230 nan 0.000 0.415 111 C N 5.310 124.604 119.300 -0.010 0.000 2.285 111 C HA 0.615 5.078 4.460 0.005 0.000 0.335 111 C C 0.099 175.095 174.990 0.010 0.000 1.267 111 C CA -0.459 58.564 59.018 0.008 0.000 1.762 111 C CB -0.560 27.195 27.740 0.025 0.000 2.365 111 C HN 0.601 nan 8.230 nan 0.000 0.527 112 I N 6.081 126.658 120.570 0.013 0.000 2.406 112 I HA 0.475 4.648 4.170 0.005 0.000 0.290 112 I C -0.353 175.790 176.117 0.044 0.000 0.999 112 I CA -0.270 61.040 61.300 0.017 0.000 1.124 112 I CB 1.274 39.274 38.000 0.000 0.000 1.289 112 I HN 0.559 nan 8.210 nan 0.000 0.441 113 K N 7.725 128.173 120.400 0.079 0.000 2.422 113 K HA 0.849 5.172 4.320 0.005 0.000 0.251 113 K C -1.032 175.661 176.600 0.154 0.000 0.933 113 K CA -0.811 55.556 56.287 0.134 0.000 0.798 113 K CB 2.768 35.407 32.500 0.233 0.000 1.238 113 K HN 0.644 nan 8.250 nan 0.000 0.428 114 M N -0.586 119.096 119.600 0.136 0.000 2.413 114 M HA 0.411 4.894 4.480 0.005 0.000 0.287 114 M C -1.695 174.671 176.300 0.111 0.000 1.186 114 M CA -0.882 54.494 55.300 0.127 0.000 0.927 114 M CB 2.170 34.805 32.600 0.059 0.000 1.715 114 M HN 0.278 nan 8.290 nan 0.000 0.478 115 D N 2.086 122.563 120.400 0.128 0.000 2.339 115 D HA 0.153 4.796 4.640 0.005 0.000 0.256 115 D C 0.248 176.580 176.300 0.053 0.000 1.214 115 D CA 0.514 54.560 54.000 0.077 0.000 0.877 115 D CB 1.355 42.196 40.800 0.067 0.000 1.111 115 D HN 0.841 nan 8.370 nan 0.000 0.478 116 Q N 2.234 122.059 119.800 0.041 0.000 2.472 116 Q HA 0.034 4.377 4.340 0.005 0.000 0.208 116 Q C 1.322 177.351 176.000 0.049 0.000 0.958 116 Q CA 0.290 56.117 55.803 0.040 0.000 0.932 116 Q CB 0.342 29.092 28.738 0.020 0.000 1.007 116 Q HN 0.563 nan 8.270 nan 0.000 0.508 117 A N 0.175 123.023 122.820 0.047 0.000 2.208 117 A HA 0.046 4.369 4.320 0.005 0.000 0.209 117 A C 0.625 178.237 177.584 0.047 0.000 1.161 117 A CA 0.103 52.170 52.037 0.050 0.000 0.782 117 A CB 0.268 19.302 19.000 0.055 0.000 0.816 117 A HN 0.136 nan 8.150 nan 0.000 0.477 118 I N 1.734 122.330 120.570 0.044 0.000 2.416 118 I HA 0.327 4.500 4.170 0.005 0.000 0.288 118 I C 0.106 176.250 176.117 0.045 0.000 1.051 118 I CA 0.255 61.577 61.300 0.036 0.000 1.375 118 I CB 0.033 38.047 38.000 0.024 0.000 1.407 118 I HN 0.442 nan 8.210 nan 0.000 0.516 119 M N 4.302 123.925 119.600 0.039 0.000 2.421 119 M HA 0.504 4.988 4.480 0.005 0.000 0.287 119 M C -0.664 175.652 176.300 0.026 0.000 1.183 119 M CA -0.676 54.647 55.300 0.039 0.000 0.916 119 M CB 2.703 35.331 32.600 0.046 0.000 1.701 119 M HN 0.338 nan 8.290 nan 0.000 0.470 120 D N -0.271 120.141 120.400 0.019 0.000 3.041 120 D HA -0.104 4.539 4.640 0.005 0.000 0.220 120 D C -0.719 175.587 176.300 0.011 0.000 1.157 120 D CA 1.069 55.075 54.000 0.010 0.000 0.876 120 D CB -0.651 40.155 40.800 0.010 0.000 1.107 120 D HN 0.581 nan 8.370 nan 0.000 0.422 121 K N 0.211 120.619 120.400 0.014 0.000 2.156 121 K HA 0.531 4.854 4.320 0.005 0.000 0.250 121 K C 0.354 176.961 176.600 0.012 0.000 0.955 121 K CA -0.363 55.932 56.287 0.014 0.000 0.855 121 K CB 1.228 33.738 32.500 0.016 0.000 1.101 121 K HN -0.117 nan 8.250 nan 0.000 0.434 122 T N 2.155 116.717 114.554 0.012 0.000 2.817 122 T HA 0.526 4.879 4.350 0.005 0.000 0.293 122 T C 0.450 175.162 174.700 0.020 0.000 0.964 122 T CA -0.383 61.724 62.100 0.013 0.000 1.085 122 T CB 0.349 69.224 68.868 0.011 0.000 0.921 122 T HN 0.306 nan 8.240 nan 0.000 0.502 123 I N 3.012 123.594 120.570 0.021 0.000 2.582 123 I HA 0.524 4.697 4.170 0.005 0.000 0.292 123 I C -0.666 175.474 176.117 0.038 0.000 1.066 123 I CA -0.940 60.378 61.300 0.029 0.000 1.053 123 I CB 2.215 40.222 38.000 0.013 0.000 1.241 123 I HN 0.512 nan 8.210 nan 0.000 0.421 124 I N 6.417 127.029 120.570 0.070 0.000 2.474 124 I HA 0.472 4.645 4.170 0.005 0.000 0.294 124 I C -1.124 175.067 176.117 0.122 0.000 1.005 124 I CA -0.761 60.585 61.300 0.077 0.000 1.113 124 I CB 1.567 39.602 38.000 0.059 0.000 1.289 124 I HN 0.450 nan 8.210 nan 0.000 0.436 125 L N 7.317 128.592 121.223 0.086 0.000 2.289 125 L HA 0.492 4.836 4.340 0.005 0.000 0.285 125 L C -0.427 176.521 176.870 0.130 0.000 1.049 125 L CA -0.636 54.259 54.840 0.091 0.000 0.804 125 L CB 1.058 43.138 42.059 0.036 0.000 1.195 125 L HN 0.522 nan 8.230 nan 0.000 0.428 126 K N 2.211 122.726 120.400 0.193 0.000 2.318 126 K HA 0.863 5.187 4.320 0.005 0.000 0.249 126 K C -1.022 175.680 176.600 0.170 0.000 0.942 126 K CA -0.628 55.764 56.287 0.176 0.000 0.808 126 K CB 2.654 35.266 32.500 0.187 0.000 1.189 126 K HN 0.700 nan 8.250 nan 0.000 0.428 127 A N 2.112 125.041 122.820 0.183 0.000 2.475 127 A HA 0.608 4.932 4.320 0.005 0.000 0.301 127 A C -1.492 176.222 177.584 0.216 0.000 1.059 127 A CA -0.902 51.283 52.037 0.246 0.000 0.710 127 A CB 1.170 20.368 19.000 0.330 0.000 1.288 127 A HN 0.675 nan 8.150 nan 0.000 0.408 128 N N 0.820 119.637 118.700 0.195 0.000 2.407 128 N HA 0.803 5.546 4.740 0.005 0.000 0.277 128 N C -1.080 174.560 175.510 0.217 0.000 0.995 128 N CA -0.060 52.999 53.050 0.015 0.000 0.903 128 N CB 1.117 39.625 38.487 0.035 0.000 1.218 128 N HN 0.608 nan 8.380 nan 0.000 0.487 129 F N -1.409 118.512 119.950 -0.048 0.000 2.741 129 F HA 0.685 5.214 4.527 0.004 0.000 0.313 129 F C -0.200 175.650 175.800 0.082 0.000 1.153 129 F CA -1.353 56.696 58.000 0.081 0.000 0.931 129 F CB 0.564 39.593 39.000 0.049 0.000 1.335 129 F HN 0.228 nan 8.300 nan 0.000 0.460 130 S N 0.959 116.874 115.700 0.358 0.000 2.654 130 S HA 0.823 5.296 4.470 0.005 0.000 0.283 130 S C -1.118 173.601 174.600 0.199 0.000 1.180 130 S CA -0.498 57.828 58.200 0.211 0.000 1.021 130 S CB 1.761 65.074 63.200 0.189 0.000 1.018 130 S HN 1.436 nan 8.310 nan 0.000 0.532 131 V N 2.415 122.353 119.914 0.040 0.000 2.841 131 V HA 0.777 4.900 4.120 0.005 0.000 0.310 131 V C -1.370 174.750 176.094 0.044 0.000 1.090 131 V CA -1.083 61.214 62.300 -0.005 0.000 0.930 131 V CB 1.590 33.219 31.823 -0.323 0.000 1.014 131 V HN 1.068 nan 8.190 nan 0.000 0.425 132 I N 3.608 124.258 120.570 0.133 0.000 2.569 132 I HA 0.828 5.001 4.170 0.005 0.000 0.290 132 I C -0.056 176.330 176.117 0.448 0.000 1.088 132 I CA -0.428 61.019 61.300 0.244 0.000 1.047 132 I CB 1.687 39.852 38.000 0.276 0.000 1.237 132 I HN 0.711 nan 8.210 nan 0.000 0.421 133 F N 2.363 122.355 119.950 0.070 0.000 2.184 133 F HA -0.318 4.210 4.527 0.003 0.000 0.320 133 F C 0.974 176.884 175.800 0.183 0.000 0.531 133 F CA 1.935 59.995 58.000 0.100 0.000 0.912 133 F CB -0.965 38.086 39.000 0.086 0.000 4.131 133 F HN 0.899 nan 8.300 nan 0.000 0.138 134 D N 0.534 121.222 120.400 0.478 0.000 2.740 134 D HA 0.274 4.918 4.640 0.005 0.000 0.301 134 D C -0.355 176.259 176.300 0.522 0.000 1.408 134 D CA -0.143 54.159 54.000 0.504 0.000 0.808 134 D CB -0.027 40.939 40.800 0.278 0.000 1.128 134 D HN 0.763 nan 8.370 nan 0.000 0.465 135 R N -0.825 119.936 120.500 0.435 0.000 2.771 135 R HA 0.612 4.956 4.340 0.005 0.000 0.274 135 R C -0.867 175.572 176.300 0.232 0.000 0.987 135 R CA -1.102 55.180 56.100 0.304 0.000 0.908 135 R CB 1.609 32.000 30.300 0.153 0.000 1.213 135 R HN -0.009 nan 8.270 nan 0.000 0.468 136 L N 1.589 122.906 121.223 0.157 0.000 2.416 136 L HA 0.114 4.457 4.340 0.005 0.000 0.272 136 L C 0.583 177.508 176.870 0.092 0.000 1.161 136 L CA 0.307 55.196 54.840 0.082 0.000 0.845 136 L CB 1.082 43.039 42.059 -0.169 0.000 1.119 136 L HN 0.962 nan 8.230 nan 0.000 0.464 137 E N 1.679 121.957 120.200 0.130 0.000 2.279 137 E HA 0.161 4.514 4.350 0.005 0.000 0.199 137 E C -0.521 176.126 176.600 0.078 0.000 0.893 137 E CA 0.437 56.887 56.400 0.085 0.000 0.978 137 E CB 0.698 30.442 29.700 0.074 0.000 0.964 137 E HN 0.660 nan 8.360 nan 0.000 0.486 138 T N 1.076 115.726 114.554 0.159 0.000 2.949 138 T HA 0.390 4.743 4.350 0.005 0.000 0.300 138 T C -1.234 173.687 174.700 0.368 0.000 0.988 138 T CA -0.608 61.605 62.100 0.188 0.000 0.993 138 T CB 1.233 70.135 68.868 0.056 0.000 0.984 138 T HN 0.152 nan 8.240 nan 0.000 0.442 139 L N 4.923 126.456 121.223 0.517 0.000 2.349 139 L HA 0.401 4.744 4.340 0.005 0.000 0.275 139 L C 0.722 177.764 176.870 0.288 0.000 1.115 139 L CA -0.050 54.977 54.840 0.313 0.000 0.820 139 L CB 0.207 42.295 42.059 0.049 0.000 1.135 139 L HN 0.583 nan 8.230 nan 0.000 0.445 140 I N 4.188 124.923 120.570 0.275 0.000 2.810 140 I HA 0.213 4.387 4.170 0.005 0.000 0.262 140 I C -0.024 176.184 176.117 0.153 0.000 1.131 140 I CA 0.542 61.970 61.300 0.214 0.000 1.453 140 I CB -0.337 37.815 38.000 0.254 0.000 1.161 140 I HN 0.500 nan 8.210 nan 0.000 0.444 141 L N 0.017 121.329 121.223 0.149 0.000 2.703 141 L HA 0.465 4.808 4.340 0.005 0.000 0.257 141 L C -1.635 175.289 176.870 0.091 0.000 0.923 141 L CA -0.212 54.684 54.840 0.094 0.000 0.936 141 L CB 2.070 44.183 42.059 0.089 0.000 1.482 141 L HN -0.010 nan 8.230 nan 0.000 0.432 142 L N 4.055 125.299 121.223 0.034 0.000 2.365 142 L HA 0.783 5.127 4.340 0.005 0.000 0.273 142 L C -1.028 175.801 176.870 -0.069 0.000 1.000 142 L CA -0.332 54.518 54.840 0.017 0.000 0.819 142 L CB 1.501 43.556 42.059 -0.006 0.000 1.284 142 L HN 0.734 nan 8.230 nan 0.000 0.418 143 R N 3.444 123.893 120.500 -0.085 0.000 2.621 143 R HA 0.703 5.046 4.340 0.005 0.000 0.284 143 R C -1.174 174.889 176.300 -0.395 0.000 0.998 143 R CA -0.775 55.103 56.100 -0.370 0.000 0.895 143 R CB 2.146 32.080 30.300 -0.610 0.000 1.195 143 R HN 0.724 nan 8.270 nan 0.000 0.450 144 A N 3.571 126.079 122.820 -0.520 0.000 2.289 144 A HA 0.631 4.954 4.320 0.005 0.000 0.298 144 A C -0.973 176.298 177.584 -0.522 0.000 1.208 144 A CA -0.115 51.721 52.037 -0.336 0.000 0.845 144 A CB 0.098 18.957 19.000 -0.235 0.000 1.125 144 A HN 0.552 nan 8.150 nan 0.000 0.517 145 F N 0.943 120.820 119.950 -0.122 0.000 2.532 145 F HA 0.488 5.018 4.527 0.005 0.000 0.321 145 F C 1.149 176.906 175.800 -0.071 0.000 1.089 145 F CA -0.334 57.600 58.000 -0.109 0.000 0.926 145 F CB 2.379 41.325 39.000 -0.090 0.000 1.168 145 F HN 0.670 nan 8.300 nan 0.000 0.459 146 T N -1.809 112.812 114.554 0.112 0.000 2.828 146 T HA 0.161 4.515 4.350 0.005 0.000 0.290 146 T C 0.978 175.723 174.700 0.076 0.000 1.019 146 T CA -0.704 61.436 62.100 0.066 0.000 1.031 146 T CB 1.029 69.918 68.868 0.035 0.000 1.001 146 T HN 0.553 nan 8.240 nan 0.000 0.531 147 E N 0.914 121.140 120.200 0.043 0.000 2.160 147 E HA -0.138 4.216 4.350 0.005 0.000 0.195 147 E C 2.023 178.639 176.600 0.026 0.000 0.991 147 E CA 1.125 57.541 56.400 0.027 0.000 0.810 147 E CB -0.082 29.628 29.700 0.016 0.000 0.742 147 E HN 0.830 nan 8.360 nan 0.000 0.466 148 E N -0.380 119.841 120.200 0.034 0.000 2.482 148 E HA -0.002 4.352 4.350 0.005 0.000 0.196 148 E C 1.294 177.924 176.600 0.049 0.000 1.047 148 E CA 0.806 57.227 56.400 0.035 0.000 0.869 148 E CB -0.003 29.718 29.700 0.035 0.000 0.836 148 E HN 0.266 nan 8.360 nan 0.000 0.520 149 G N 0.965 109.809 108.800 0.074 0.000 2.175 149 G HA2 -0.247 3.717 3.960 0.005 0.000 0.244 149 G HA3 -0.247 3.717 3.960 0.005 0.000 0.244 149 G C 0.456 175.460 174.900 0.174 0.000 0.982 149 G CA 0.028 45.200 45.100 0.119 0.000 0.641 149 G HN 0.676 nan 8.290 nan 0.000 0.527 150 A N 0.060 122.940 122.820 0.099 0.000 2.388 150 A HA 0.704 5.027 4.320 0.005 0.000 0.257 150 A C 0.540 178.087 177.584 -0.060 0.000 1.095 150 A CA -0.103 51.956 52.037 0.036 0.000 0.791 150 A CB 0.293 19.290 19.000 -0.005 0.000 1.029 150 A HN 0.776 nan 8.150 nan 0.000 0.489 151 I N 2.576 123.030 120.570 -0.194 0.000 2.416 151 I HA 0.211 4.384 4.170 0.005 0.000 0.288 151 I C 0.942 176.790 176.117 -0.448 0.000 1.051 151 I CA 0.016 60.950 61.300 -0.611 0.000 1.375 151 I CB 1.374 38.787 38.000 -0.979 0.000 1.407 151 I HN 0.541 nan 8.210 nan 0.000 0.516 152 V N 2.300 121.932 119.914 -0.470 0.000 3.398 152 V HA 0.636 4.760 4.120 0.005 0.000 0.298 152 V C 0.383 176.379 176.094 -0.163 0.000 1.496 152 V CA 0.029 62.226 62.300 -0.172 0.000 1.044 152 V CB 0.169 31.942 31.823 -0.083 0.000 0.880 152 V HN 0.778 nan 8.190 nan 0.000 0.443 153 G N -0.086 108.422 108.800 -0.487 0.000 2.732 153 G HA2 0.619 4.582 3.960 0.005 0.000 0.296 153 G HA3 0.619 4.582 3.960 0.005 0.000 0.296 153 G C -1.946 172.680 174.900 -0.457 0.000 1.448 153 G CA -0.341 44.586 45.100 -0.288 0.000 0.911 153 G HN 0.299 nan 8.290 nan 0.000 0.528 154 E N 0.801 120.889 120.200 -0.186 0.000 2.321 154 E HA 0.574 4.927 4.350 0.005 0.000 0.278 154 E C -1.359 175.220 176.600 -0.036 0.000 0.902 154 E CA -0.772 55.536 56.400 -0.153 0.000 0.758 154 E CB 2.200 31.870 29.700 -0.051 0.000 1.213 154 E HN 0.400 nan 8.360 nan 0.000 0.426 155 I N 3.589 124.129 120.570 -0.051 0.000 2.411 155 I HA 0.300 4.473 4.170 0.005 0.000 0.284 155 I C -0.596 175.507 176.117 -0.024 0.000 1.012 155 I CA -0.515 60.765 61.300 -0.033 0.000 1.119 155 I CB 1.671 39.637 38.000 -0.057 0.000 1.261 155 I HN 0.429 nan 8.210 nan 0.000 0.448 156 S N 6.544 122.242 115.700 -0.003 0.000 2.536 156 S HA 0.717 5.191 4.470 0.005 0.000 0.298 156 S C -2.885 171.711 174.600 -0.006 0.000 1.083 156 S CA -1.788 56.419 58.200 0.011 0.000 0.995 156 S CB 2.015 65.244 63.200 0.049 0.000 1.058 156 S HN 0.250 nan 8.310 nan 0.000 0.488 157 P HA 0.354 nan 4.420 nan 0.000 0.285 157 P C -0.886 176.455 177.300 0.068 0.000 1.259 157 P CA -0.544 62.579 63.100 0.038 0.000 0.794 157 P CB 0.557 32.342 31.700 0.141 0.000 0.940 158 L N 5.261 126.525 121.223 0.069 0.000 2.326 158 L HA 0.315 4.659 4.340 0.005 0.000 0.278 158 L C -1.802 175.109 176.870 0.069 0.000 1.092 158 L CA -2.048 52.827 54.840 0.059 0.000 0.810 158 L CB 0.426 42.512 42.059 0.046 0.000 1.153 158 L HN 0.199 nan 8.230 nan 0.000 0.439 159 P HA 0.081 nan 4.420 nan 0.000 0.269 159 P C -0.972 176.350 177.300 0.037 0.000 1.263 159 P CA -0.027 63.100 63.100 0.045 0.000 0.813 159 P CB 0.457 32.178 31.700 0.035 0.000 0.868 160 S N 1.677 117.400 115.700 0.038 0.000 2.618 160 S HA 0.412 4.885 4.470 0.005 0.000 0.277 160 S C 0.832 175.444 174.600 0.020 0.000 1.138 160 S CA -0.940 57.278 58.200 0.030 0.000 0.844 160 S CB 0.979 64.201 63.200 0.036 0.000 1.127 160 S HN 0.118 nan 8.310 nan 0.000 0.474 161 L N 0.992 122.225 121.223 0.015 0.000 2.042 161 L HA -0.021 4.322 4.340 0.005 0.000 0.210 161 L C 0.042 176.915 176.870 0.005 0.000 1.076 161 L CA 1.303 56.148 54.840 0.009 0.000 0.749 161 L CB -1.786 40.277 42.059 0.008 0.000 0.893 161 L HN 0.663 nan 8.230 nan 0.000 0.432 162 P HA -0.049 nan 4.420 nan 0.000 0.214 162 P C 0.956 178.254 177.300 -0.002 0.000 1.163 162 P CA 1.509 64.613 63.100 0.008 0.000 0.883 162 P CB -0.187 31.524 31.700 0.019 0.000 0.788 163 G N 0.884 109.689 108.800 0.008 0.000 2.741 163 G HA2 -0.144 3.819 3.960 0.005 0.000 0.222 163 G HA3 -0.144 3.819 3.960 0.005 0.000 0.222 163 G C -0.388 174.528 174.900 0.027 0.000 1.364 163 G CA -0.010 45.080 45.100 -0.017 0.000 0.866 163 G HN 0.898 nan 8.290 nan 0.000 0.555 164 H N -1.522 117.554 119.070 0.011 0.000 2.855 164 H HA 0.853 5.412 4.556 0.005 0.000 0.363 164 H C 0.316 175.646 175.328 0.004 0.000 1.185 164 H CA 0.058 56.110 56.048 0.006 0.000 1.174 164 H CB 1.667 31.434 29.762 0.007 0.000 1.857 164 H HN 1.170 nan 8.280 nan 0.000 0.565 165 T N -2.683 111.974 114.554 0.173 0.000 2.938 165 T HA 0.378 4.731 4.350 0.005 0.000 0.285 165 T C 1.411 176.206 174.700 0.157 0.000 1.028 165 T CA -0.336 61.824 62.100 0.100 0.000 1.005 165 T CB 1.333 70.226 68.868 0.042 0.000 1.157 165 T HN 0.705 nan 8.240 nan 0.000 0.550 166 G N -0.156 108.692 108.800 0.080 0.000 2.418 166 G HA2 -0.184 3.779 3.960 0.005 0.000 0.217 166 G HA3 -0.184 3.779 3.960 0.005 0.000 0.217 166 G C 1.262 176.174 174.900 0.020 0.000 1.158 166 G CA 1.111 46.238 45.100 0.046 0.000 0.771 166 G HN 0.859 nan 8.290 nan 0.000 0.545 167 E N 0.900 121.112 120.200 0.020 0.000 2.038 167 E HA -0.147 4.206 4.350 0.005 0.000 0.195 167 E C 2.086 178.690 176.600 0.007 0.000 1.000 167 E CA 1.632 58.037 56.400 0.008 0.000 0.803 167 E CB -0.215 29.489 29.700 0.008 0.000 0.750 167 E HN 0.305 nan 8.360 nan 0.000 0.448 168 D N -0.452 119.963 120.400 0.024 0.000 2.133 168 D HA -0.153 4.490 4.640 0.005 0.000 0.195 168 D C 2.041 178.326 176.300 -0.025 0.000 0.997 168 D CA 1.302 55.309 54.000 0.013 0.000 0.840 168 D CB -0.296 40.532 40.800 0.047 0.000 0.947 168 D HN 0.131 nan 8.370 nan 0.000 0.452 169 V N 0.995 120.887 119.914 -0.036 0.000 2.343 169 V HA -0.223 3.900 4.120 0.005 0.000 0.247 169 V C 2.493 178.542 176.094 -0.075 0.000 1.051 169 V CA 1.536 63.779 62.300 -0.095 0.000 1.036 169 V CB -0.382 31.373 31.823 -0.113 0.000 0.654 169 V HN 0.179 nan 8.190 nan 0.000 0.451 170 K N 0.167 120.536 120.400 -0.052 0.000 2.063 170 K HA -0.240 4.084 4.320 0.005 0.000 0.208 170 K C 1.946 178.527 176.600 -0.032 0.000 1.048 170 K CA 2.088 58.350 56.287 -0.043 0.000 0.928 170 K CB -0.161 32.322 32.500 -0.027 0.000 0.713 170 K HN 0.476 nan 8.250 nan 0.000 0.442 171 N N 0.697 119.382 118.700 -0.025 0.000 2.084 171 N HA -0.151 4.592 4.740 0.005 0.000 0.190 171 N C 1.657 177.154 175.510 -0.022 0.000 1.030 171 N CA 1.595 54.635 53.050 -0.018 0.000 0.849 171 N CB -0.435 38.044 38.487 -0.012 0.000 1.012 171 N HN 0.304 nan 8.380 nan 0.000 0.423 172 A N 0.982 123.781 122.820 -0.034 0.000 1.873 172 A HA -0.175 4.149 4.320 0.005 0.000 0.218 172 A C 2.242 179.806 177.584 -0.033 0.000 1.193 172 A CA 1.390 53.404 52.037 -0.038 0.000 0.629 172 A CB -0.970 17.993 19.000 -0.061 0.000 0.826 172 A HN 0.270 nan 8.150 nan 0.000 0.447 173 I N -0.435 120.111 120.570 -0.040 0.000 2.163 173 I HA -0.232 3.942 4.170 0.005 0.000 0.243 173 I C 2.716 178.823 176.117 -0.016 0.000 1.085 173 I CA 1.251 62.531 61.300 -0.033 0.000 1.347 173 I CB -0.673 37.303 38.000 -0.040 0.000 1.044 173 I HN 0.414 nan 8.210 nan 0.000 0.408 174 G N 0.231 109.024 108.800 -0.013 0.000 2.422 174 G HA2 -0.178 3.785 3.960 0.005 0.000 0.218 174 G HA3 -0.178 3.785 3.960 0.005 0.000 0.218 174 G C 1.694 176.599 174.900 0.007 0.000 1.146 174 G CA 0.829 45.928 45.100 -0.001 0.000 0.769 174 G HN 0.263 nan 8.290 nan 0.000 0.547 175 V N 0.457 120.372 119.914 0.002 0.000 2.515 175 V HA -0.079 4.044 4.120 0.005 0.000 0.250 175 V C 2.596 178.697 176.094 0.011 0.000 1.058 175 V CA 1.565 63.869 62.300 0.007 0.000 1.064 175 V CB -0.137 31.685 31.823 -0.002 0.000 0.675 175 V HN 0.383 nan 8.190 nan 0.000 0.461 176 L N -0.222 121.003 121.223 0.003 0.000 2.095 176 L HA 0.007 4.350 4.340 0.005 0.000 0.204 176 L C 2.147 179.025 176.870 0.013 0.000 1.080 176 L CA 1.674 56.516 54.840 0.003 0.000 0.759 176 L CB -0.413 41.638 42.059 -0.013 0.000 0.914 176 L HN 0.178 nan 8.230 nan 0.000 0.439 177 I N -0.006 120.571 120.570 0.011 0.000 2.163 177 I HA -0.271 3.902 4.170 0.005 0.000 0.243 177 I C 2.530 178.671 176.117 0.041 0.000 1.085 177 I CA 1.466 62.777 61.300 0.020 0.000 1.347 177 I CB -1.297 36.711 38.000 0.013 0.000 1.044 177 I HN 0.461 nan 8.210 nan 0.000 0.408 178 G N 0.658 109.487 108.800 0.048 0.000 2.553 178 G HA2 -0.273 3.690 3.960 0.005 0.000 0.218 178 G HA3 -0.273 3.690 3.960 0.005 0.000 0.218 178 G C 1.694 176.667 174.900 0.121 0.000 1.195 178 G CA 1.066 46.215 45.100 0.081 0.000 0.779 178 G HN 0.515 nan 8.290 nan 0.000 0.577 179 G N 0.500 109.352 108.800 0.087 0.000 2.418 179 G HA2 -0.116 3.847 3.960 0.005 0.000 0.217 179 G HA3 -0.116 3.847 3.960 0.005 0.000 0.217 179 G C 1.835 176.812 174.900 0.128 0.000 1.158 179 G CA 0.751 45.907 45.100 0.094 0.000 0.771 179 G HN 0.430 nan 8.290 nan 0.000 0.545 180 L N -0.199 121.078 121.223 0.090 0.000 2.156 180 L HA 0.031 4.374 4.340 0.005 0.000 0.208 180 L C 2.759 179.688 176.870 0.097 0.000 1.095 180 L CA 0.871 55.759 54.840 0.079 0.000 0.770 180 L CB -0.191 41.892 42.059 0.040 0.000 0.914 180 L HN 0.271 nan 8.230 nan 0.000 0.439 181 E N -0.962 119.299 120.200 0.102 0.000 2.285 181 E HA -0.204 4.149 4.350 0.005 0.000 0.194 181 E C 1.856 178.500 176.600 0.073 0.000 0.997 181 E CA 0.261 56.700 56.400 0.065 0.000 0.845 181 E CB -0.057 29.666 29.700 0.038 0.000 0.782 181 E HN 0.501 nan 8.360 nan 0.000 0.491 182 W N 2.190 123.490 121.300 -0.001 0.000 2.305 182 W HA -0.196 4.467 4.660 0.005 0.000 0.308 182 W C 0.753 177.274 176.519 0.002 0.000 1.226 182 W CA 1.299 58.644 57.345 0.001 0.000 1.253 182 W CB -0.106 29.355 29.460 0.002 0.000 1.146 182 W HN 0.026 nan 8.180 nan 0.000 0.507 183 N N 1.547 120.379 118.700 0.220 0.000 2.410 183 N HA -0.042 4.701 4.740 0.005 0.000 0.231 183 N C -0.597 174.934 175.510 0.035 0.000 1.172 183 N CA 0.918 54.048 53.050 0.134 0.000 0.849 183 N CB -0.759 37.812 38.487 0.141 0.000 1.116 183 N HN 0.099 nan 8.380 nan 0.000 0.485 184 D N -0.268 120.116 120.400 -0.027 0.000 2.772 184 D HA -0.171 4.472 4.640 0.005 0.000 0.233 184 D C -0.533 175.760 176.300 -0.012 0.000 1.143 184 D CA 0.745 54.719 54.000 -0.044 0.000 0.700 184 D CB -1.562 39.209 40.800 -0.048 0.000 1.076 184 D HN 0.345 nan 8.370 nan 0.000 0.430 185 N N 0.319 119.022 118.700 0.005 0.000 2.498 185 N HA 0.252 4.995 4.740 0.005 0.000 0.287 185 N C -0.068 175.443 175.510 0.003 0.000 1.097 185 N CA 0.055 53.111 53.050 0.010 0.000 0.973 185 N CB 1.191 39.692 38.487 0.023 0.000 1.153 185 N HN -0.094 nan 8.380 nan 0.000 0.472 186 T N 1.305 115.860 114.554 0.002 0.000 2.733 186 T HA 0.341 4.694 4.350 0.005 0.000 0.294 186 T C 0.220 174.923 174.700 0.006 0.000 0.956 186 T CA -0.472 61.628 62.100 0.000 0.000 0.987 186 T CB 0.652 69.519 68.868 -0.003 0.000 0.920 186 T HN 0.071 nan 8.240 nan 0.000 0.470 187 V N 5.515 125.433 119.914 0.007 0.000 2.555 187 V HA 0.689 4.812 4.120 0.005 0.000 0.302 187 V C 0.233 176.333 176.094 0.010 0.000 1.038 187 V CA -1.043 61.263 62.300 0.010 0.000 0.887 187 V CB 1.561 33.391 31.823 0.011 0.000 0.991 187 V HN 0.904 nan 8.190 nan 0.000 0.434 188 R N 3.046 123.554 120.500 0.014 0.000 2.922 188 R HA 0.953 5.296 4.340 0.005 0.000 0.256 188 R C -1.265 175.048 176.300 0.022 0.000 1.138 188 R CA -0.823 55.285 56.100 0.014 0.000 0.995 188 R CB 2.122 32.428 30.300 0.011 0.000 1.226 188 R HN 0.516 nan 8.270 nan 0.000 0.481 189 V N -2.237 117.690 119.914 0.022 0.000 2.960 189 V HA 0.584 4.707 4.120 0.005 0.000 0.315 189 V C 0.304 176.421 176.094 0.037 0.000 1.087 189 V CA -0.791 61.530 62.300 0.035 0.000 0.982 189 V CB 1.572 33.414 31.823 0.031 0.000 1.039 189 V HN 1.013 nan 8.190 nan 0.000 0.437 190 T N -1.016 113.570 114.554 0.053 0.000 2.748 190 T HA 0.208 4.561 4.350 0.005 0.000 0.304 190 T C 0.880 175.614 174.700 0.056 0.000 1.041 190 T CA 0.746 62.875 62.100 0.048 0.000 1.033 190 T CB 0.811 69.713 68.868 0.058 0.000 0.995 190 T HN 0.965 nan 8.240 nan 0.000 0.536 191 E N 0.632 120.858 120.200 0.044 0.000 2.118 191 E HA -0.120 4.233 4.350 0.005 0.000 0.195 191 E C 2.121 178.774 176.600 0.089 0.000 0.992 191 E CA 2.001 58.425 56.400 0.040 0.000 0.804 191 E CB -1.091 28.621 29.700 0.021 0.000 0.741 191 E HN 0.816 nan 8.360 nan 0.000 0.458 192 T N 0.649 115.295 114.554 0.153 0.000 2.624 192 T HA -0.211 4.142 4.350 0.005 0.000 0.268 192 T C 1.957 176.929 174.700 0.454 0.000 1.041 192 T CA 1.858 64.151 62.100 0.322 0.000 1.159 192 T CB -0.413 68.605 68.868 0.250 0.000 0.863 192 T HN 0.172 nan 8.240 nan 0.000 0.434 193 I N 0.789 121.538 120.570 0.299 0.000 2.202 193 I HA -0.183 3.990 4.170 0.005 0.000 0.242 193 I C 2.908 179.091 176.117 0.111 0.000 1.091 193 I CA 1.237 62.655 61.300 0.196 0.000 1.368 193 I CB -0.401 37.661 38.000 0.105 0.000 1.058 193 I HN 0.184 nan 8.210 nan 0.000 0.410 194 Q N 1.071 120.913 119.800 0.069 0.000 2.152 194 Q HA -0.257 4.086 4.340 0.005 0.000 0.206 194 Q C 2.260 178.234 176.000 -0.044 0.000 0.985 194 Q CA 1.819 57.627 55.803 0.008 0.000 0.863 194 Q CB -0.206 28.530 28.738 -0.002 0.000 0.904 194 Q HN 0.292 nan 8.270 nan 0.000 0.422 195 R N -1.788 118.656 120.500 -0.093 0.000 2.161 195 R HA 0.000 4.343 4.340 0.005 0.000 0.213 195 R C 0.457 176.464 176.300 -0.487 0.000 1.055 195 R CA 0.836 56.720 56.100 -0.360 0.000 0.996 195 R CB 0.202 30.155 30.300 -0.578 0.000 0.901 195 R HN 0.287 nan 8.270 nan 0.000 0.456 196 F N -0.805 119.197 119.950 0.088 0.000 2.729 196 F HA 0.487 5.017 4.527 0.004 0.000 0.315 196 F C 0.221 175.999 175.800 -0.036 0.000 1.102 196 F CA -0.085 57.964 58.000 0.082 0.000 1.204 196 F CB 1.314 40.462 39.000 0.248 0.000 1.052 196 F HN 0.008 nan 8.300 nan 0.000 0.551 197 A N 0.000 122.860 122.820 0.066 0.000 2.254 197 A HA 0.000 4.323 4.320 0.005 0.000 0.244 197 A CA 0.000 52.027 52.037 -0.017 0.000 0.836 197 A CB 0.000 18.930 19.000 -0.118 0.000 0.831 197 A HN 0.000 nan 8.150 nan 0.000 0.486