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 2bu3_1_A DATA FIRST_RESID 29 DATA SEQUENCE LSPNLIGFNS NEGEKLLLTS RSREDFFPLS XQFVTQVNQA YCGVASIIXV DATA SEQUENCE LNSLGINAXX XXXXXXYRVF TQDNFFSXXX TKAVIAPEVV ARQGXTLDEL DATA SEQUENCE GRLIASYGVK VKVNHASDTN IEDFRKQVAE NLKQDGNFVI VNYLRKEIGQ DATA SEQUENCE ERGGHISPLA AYNEQTDRFL IXDVSRYKYP PVWVKTTDLW KAXNTVDSVS DATA SEQUENCE QKTRGFVFVS K 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 29 L HA 0.000 nan 4.340 nan 0.000 0.249 29 L C 0.000 176.910 176.870 0.067 0.000 1.165 29 L CA 0.000 54.901 54.840 0.101 0.000 0.813 29 L CB 0.000 42.109 42.059 0.083 0.000 0.961 30 S N 0.740 116.468 115.700 0.047 0.000 2.568 30 S HA 0.232 4.701 4.470 -0.001 0.000 0.282 30 S C -1.655 172.966 174.600 0.034 0.000 1.338 30 S CA -0.795 57.427 58.200 0.037 0.000 1.045 30 S CB 0.605 63.822 63.200 0.027 0.000 0.873 30 S HN 0.597 nan 8.310 nan 0.000 0.516 31 P HA -0.119 nan 4.420 nan 0.000 0.225 31 P C 0.838 178.155 177.300 0.029 0.000 1.148 31 P CA 0.903 64.020 63.100 0.029 0.000 0.779 31 P CB -0.227 31.488 31.700 0.024 0.000 0.780 32 N N 0.027 118.745 118.700 0.030 0.000 2.494 32 N HA -0.042 4.697 4.740 -0.001 0.000 0.182 32 N C 0.495 176.031 175.510 0.044 0.000 1.076 32 N CA 0.378 53.448 53.050 0.034 0.000 0.908 32 N CB -0.497 38.010 38.487 0.034 0.000 0.967 32 N HN 0.229 nan 8.380 nan 0.000 0.449 33 L N 0.925 122.174 121.223 0.044 0.000 2.331 33 L HA 0.513 4.852 4.340 -0.001 0.000 0.275 33 L C -0.154 176.769 176.870 0.088 0.000 1.022 33 L CA -0.830 54.049 54.840 0.064 0.000 0.812 33 L CB 2.029 44.106 42.059 0.029 0.000 1.257 33 L HN -0.124 nan 8.230 nan 0.000 0.435 34 I N 1.618 122.277 120.570 0.147 0.000 2.355 34 I HA 0.311 4.481 4.170 -0.001 0.000 0.288 34 I C 0.690 176.965 176.117 0.263 0.000 0.999 34 I CA -0.376 61.024 61.300 0.166 0.000 1.163 34 I CB 1.665 39.739 38.000 0.123 0.000 1.316 34 I HN 0.632 nan 8.210 nan 0.000 0.454 35 G N 3.837 112.755 108.800 0.197 0.000 2.442 35 G HA2 0.052 4.011 3.960 -0.001 0.000 0.249 35 G HA3 0.052 4.011 3.960 -0.001 0.000 0.249 35 G C 0.288 175.375 174.900 0.311 0.000 1.263 35 G CA -0.211 45.023 45.100 0.224 0.000 0.846 35 G HN 0.655 nan 8.290 nan 0.000 0.555 36 F N 2.150 122.203 119.950 0.172 0.000 2.333 36 F HA -0.096 4.437 4.527 0.010 0.000 0.300 36 F C 2.090 177.972 175.800 0.136 0.000 1.083 36 F CA 1.033 59.141 58.000 0.180 0.000 1.395 36 F CB 0.215 39.266 39.000 0.084 0.000 1.056 36 F HN 0.510 nan 8.300 nan 0.000 0.529 37 N N 0.549 119.329 118.700 0.133 0.000 2.652 37 N HA 0.022 4.762 4.740 -0.001 0.000 0.259 37 N C -0.709 174.801 175.510 0.000 0.000 1.240 37 N CA 0.610 53.682 53.050 0.036 0.000 0.951 37 N CB -0.685 37.865 38.487 0.105 0.000 1.281 37 N HN 0.253 nan 8.380 nan 0.000 0.507 38 S N -1.818 113.857 115.700 -0.041 0.000 2.579 38 S HA 0.309 4.778 4.470 -0.001 0.000 0.272 38 S C 0.465 175.016 174.600 -0.082 0.000 1.141 38 S CA -0.893 57.286 58.200 -0.035 0.000 0.843 38 S CB 1.379 64.583 63.200 0.007 0.000 1.122 38 S HN 0.042 nan 8.310 nan 0.000 0.468 39 N N 1.093 119.752 118.700 -0.070 0.000 2.104 39 N HA -0.200 4.540 4.740 -0.001 0.000 0.190 39 N C 1.518 176.970 175.510 -0.096 0.000 1.024 39 N CA 2.177 55.177 53.050 -0.084 0.000 0.853 39 N CB -0.252 38.198 38.487 -0.062 0.000 1.008 39 N HN 0.805 nan 8.380 nan 0.000 0.424 40 E N -1.018 119.134 120.200 -0.080 0.000 2.085 40 E HA -0.135 4.214 4.350 -0.001 0.000 0.194 40 E C 1.915 178.434 176.600 -0.136 0.000 0.994 40 E CA 1.282 57.619 56.400 -0.104 0.000 0.801 40 E CB -0.495 29.158 29.700 -0.078 0.000 0.743 40 E HN 0.527 nan 8.360 nan 0.000 0.453 41 G N 0.476 109.246 108.800 -0.049 0.000 2.422 41 G HA2 -0.275 3.684 3.960 -0.001 0.000 0.218 41 G HA3 -0.275 3.684 3.960 -0.001 0.000 0.218 41 G C 1.257 176.198 174.900 0.069 0.000 1.146 41 G CA 0.859 46.019 45.100 0.100 0.000 0.769 41 G HN 0.319 nan 8.290 nan 0.000 0.547 42 E N 0.387 120.493 120.200 -0.157 0.000 2.072 42 E HA -0.070 4.279 4.350 -0.001 0.000 0.191 42 E C 2.478 179.010 176.600 -0.114 0.000 0.985 42 E CA 0.833 57.106 56.400 -0.212 0.000 0.801 42 E CB -0.086 29.462 29.700 -0.254 0.000 0.750 42 E HN 0.345 nan 8.360 nan 0.000 0.452 43 K N 0.645 120.957 120.400 -0.146 0.000 2.147 43 K HA -0.100 4.219 4.320 -0.001 0.000 0.205 43 K C 2.134 178.587 176.600 -0.244 0.000 1.049 43 K CA 0.784 56.974 56.287 -0.161 0.000 0.936 43 K CB -0.075 32.333 32.500 -0.154 0.000 0.722 43 K HN 0.121 nan 8.250 nan 0.000 0.446 44 L N 0.521 121.501 121.223 -0.406 0.000 2.141 44 L HA -0.176 4.163 4.340 -0.001 0.000 0.209 44 L C 2.317 178.858 176.870 -0.548 0.000 1.094 44 L CA 0.446 54.826 54.840 -0.767 0.000 0.763 44 L CB -0.318 40.747 42.059 -1.656 0.000 0.908 44 L HN 0.173 nan 8.230 nan 0.000 0.437 45 L N -0.203 120.981 121.223 -0.064 0.000 2.072 45 L HA -0.146 4.193 4.340 -0.001 0.000 0.205 45 L C 2.269 179.138 176.870 -0.003 0.000 1.079 45 L CA 1.606 56.529 54.840 0.139 0.000 0.752 45 L CB -0.259 41.896 42.059 0.160 0.000 0.906 45 L HN 0.091 nan 8.230 nan 0.000 0.436 46 L N -0.901 120.298 121.223 -0.041 0.000 2.201 46 L HA -0.135 4.204 4.340 -0.001 0.000 0.212 46 L C 2.108 178.949 176.870 -0.049 0.000 1.105 46 L CA 1.561 56.385 54.840 -0.027 0.000 0.775 46 L CB -0.968 41.069 42.059 -0.036 0.000 0.913 46 L HN 0.491 nan 8.230 nan 0.000 0.440 47 T N -4.995 109.492 114.554 -0.111 0.000 3.086 47 T HA 0.050 4.399 4.350 -0.001 0.000 0.250 47 T C 0.926 175.548 174.700 -0.131 0.000 1.074 47 T CA -0.095 61.931 62.100 -0.124 0.000 0.988 47 T CB 0.101 68.870 68.868 -0.165 0.000 0.988 47 T HN 0.108 nan 8.240 nan 0.000 0.530 48 S N 1.150 116.781 115.700 -0.116 0.000 2.564 48 S HA 0.295 4.764 4.470 -0.001 0.000 0.278 48 S C 0.713 175.310 174.600 -0.005 0.000 1.333 48 S CA -0.728 57.425 58.200 -0.077 0.000 1.048 48 S CB 0.307 63.518 63.200 0.019 0.000 0.900 48 S HN 0.261 nan 8.310 nan 0.000 0.505 49 R N 2.643 123.143 120.500 0.000 0.000 2.613 49 R HA 0.296 4.635 4.340 -0.001 0.000 0.361 49 R C -0.580 175.765 176.300 0.075 0.000 1.072 49 R CA -0.088 56.035 56.100 0.038 0.000 1.089 49 R CB 0.116 30.425 30.300 0.015 0.000 1.343 49 R HN 0.473 nan 8.270 nan 0.000 0.571 50 S N 0.923 116.688 115.700 0.107 0.000 2.216 50 S HA 0.249 4.718 4.470 -0.001 0.000 0.156 50 S C 0.618 175.324 174.600 0.177 0.000 1.665 50 S CA -0.627 57.662 58.200 0.147 0.000 1.262 50 S CB 0.543 63.866 63.200 0.206 0.000 1.207 50 S HN 0.398 nan 8.310 nan 0.000 0.427 51 R N -0.173 120.440 120.500 0.189 0.000 2.519 51 R HA 0.273 4.612 4.340 -0.001 0.000 0.375 51 R C 1.036 177.533 176.300 0.329 0.000 0.926 51 R CA -0.227 56.010 56.100 0.228 0.000 1.166 51 R CB -0.237 30.190 30.300 0.211 0.000 1.626 51 R HN 0.255 nan 8.270 nan 0.000 0.529 52 E N 2.267 122.645 120.200 0.297 0.000 2.097 52 E HA -0.209 4.140 4.350 -0.001 0.000 0.196 52 E C 0.756 177.584 176.600 0.380 0.000 1.000 52 E CA 2.210 58.826 56.400 0.360 0.000 0.804 52 E CB -0.175 29.634 29.700 0.182 0.000 0.740 52 E HN 0.310 nan 8.360 nan 0.000 0.454 53 D N -0.598 119.955 120.400 0.254 0.000 2.310 53 D HA -0.126 4.513 4.640 -0.001 0.000 0.212 53 D C 1.476 177.897 176.300 0.201 0.000 0.965 53 D CA 0.619 54.790 54.000 0.284 0.000 0.879 53 D CB -0.473 40.484 40.800 0.262 0.000 0.921 53 D HN 0.296 nan 8.370 nan 0.000 0.510 54 F N 0.554 120.477 119.950 -0.044 0.000 2.154 54 F HA -0.239 4.287 4.527 -0.002 0.000 0.301 54 F C 1.665 177.265 175.800 -0.332 0.000 1.087 54 F CA 1.319 59.130 58.000 -0.314 0.000 1.274 54 F CB -0.336 38.340 39.000 -0.539 0.000 1.009 54 F HN -0.138 nan 8.300 nan 0.000 0.485 55 F N 1.119 121.054 119.950 -0.025 0.000 2.039 55 F HA -0.075 4.451 4.527 -0.002 0.000 0.294 55 F C -0.018 175.686 175.800 -0.160 0.000 1.130 55 F CA 1.489 59.425 58.000 -0.107 0.000 1.189 55 F CB -2.432 36.620 39.000 0.088 0.000 0.983 55 F HN -0.049 nan 8.300 nan 0.000 0.471 56 P HA -0.129 nan 4.420 nan 0.000 0.218 56 P C 1.843 179.064 177.300 -0.132 0.000 1.149 56 P CA 1.526 64.654 63.100 0.046 0.000 0.817 56 P CB -0.115 31.698 31.700 0.189 0.000 0.785 57 L N 0.015 121.113 121.223 -0.208 0.000 2.056 57 L HA -0.079 4.260 4.340 -0.001 0.000 0.207 57 L C 1.954 178.583 176.870 -0.403 0.000 1.078 57 L CA 0.986 55.621 54.840 -0.341 0.000 0.749 57 L CB -1.030 40.827 42.059 -0.337 0.000 0.901 57 L HN 0.088 nan 8.230 nan 0.000 0.433 61 F N 3.785 123.658 119.950 -0.127 0.000 2.608 61 F HA 0.245 4.770 4.527 -0.004 0.000 0.380 61 F C 0.547 176.311 175.800 -0.061 0.000 1.083 61 F CA -0.440 57.495 58.000 -0.108 0.000 1.266 61 F CB 0.336 39.267 39.000 -0.116 0.000 1.076 61 F HN -0.129 nan 8.300 nan 0.000 0.574 62 V N 1.959 121.895 119.914 0.037 0.000 3.102 62 V HA 0.646 4.765 4.120 -0.001 0.000 0.312 62 V C -0.345 175.629 176.094 -0.200 0.000 1.135 62 V CA -0.932 61.309 62.300 -0.100 0.000 1.022 62 V CB 1.578 33.396 31.823 -0.008 0.000 1.056 62 V HN 0.650 nan 8.190 nan 0.000 0.436 63 T N 3.190 117.663 114.554 -0.136 0.000 2.806 63 T HA 0.379 4.728 4.350 -0.001 0.000 0.290 63 T C 0.010 174.748 174.700 0.064 0.000 0.966 63 T CA -0.303 61.764 62.100 -0.054 0.000 1.060 63 T CB 0.875 69.749 68.868 0.011 0.000 0.927 63 T HN 1.019 nan 8.240 nan 0.000 0.485 64 Q N 2.354 122.233 119.800 0.132 0.000 2.315 64 Q HA 0.132 4.471 4.340 -0.001 0.000 0.289 64 Q C 0.934 177.040 176.000 0.178 0.000 1.044 64 Q CA -0.355 55.561 55.803 0.187 0.000 0.920 64 Q CB 0.571 29.451 28.738 0.237 0.000 1.214 64 Q HN 0.435 nan 8.270 nan 0.000 0.392 65 V N 2.349 122.338 119.914 0.125 0.000 2.809 65 V HA -0.150 3.970 4.120 -0.001 0.000 0.256 65 V C 0.002 176.057 176.094 -0.065 0.000 1.080 65 V CA 2.074 64.384 62.300 0.016 0.000 1.102 65 V CB -0.676 31.140 31.823 -0.013 0.000 0.705 65 V HN 1.066 nan 8.190 nan 0.000 0.475 66 N N -2.951 115.721 118.700 -0.047 0.000 2.972 66 N HA 0.225 4.964 4.740 -0.001 0.000 0.262 66 N C 0.007 175.547 175.510 0.050 0.000 1.478 66 N CA -0.718 52.285 53.050 -0.078 0.000 0.841 66 N CB 0.510 38.888 38.487 -0.181 0.000 1.512 66 N HN -0.193 nan 8.380 nan 0.000 0.548 67 Q N -0.786 119.033 119.800 0.030 0.000 2.488 67 Q HA 0.109 4.449 4.340 -0.001 0.000 0.211 67 Q C 0.537 176.624 176.000 0.146 0.000 0.967 67 Q CA 1.170 57.037 55.803 0.106 0.000 0.926 67 Q CB -0.042 28.726 28.738 0.049 0.000 0.992 67 Q HN 0.736 nan 8.270 nan 0.000 0.506 68 A N -1.295 121.624 122.820 0.164 0.000 2.431 68 A HA 0.087 4.406 4.320 -0.001 0.000 0.239 68 A C 0.599 178.374 177.584 0.318 0.000 1.230 68 A CA -0.203 51.958 52.037 0.207 0.000 0.928 68 A CB 0.238 19.349 19.000 0.186 0.000 1.006 68 A HN 0.141 nan 8.150 nan 0.000 0.520 69 Y N 0.112 120.453 120.300 0.068 0.000 2.571 69 Y HA 0.035 4.584 4.550 -0.002 0.000 0.275 69 Y C 2.245 178.157 175.900 0.019 0.000 1.179 69 Y CA -0.680 57.455 58.100 0.058 0.000 1.242 69 Y CB -0.884 37.619 38.460 0.072 0.000 1.126 69 Y HN 0.638 nan 8.280 nan 0.000 0.524 70 C N -2.222 117.145 119.300 0.113 0.000 2.403 70 C HA -0.131 4.328 4.460 -0.001 0.000 0.277 70 C C 2.823 177.731 174.990 -0.137 0.000 1.248 70 C CA 1.289 60.299 59.018 -0.013 0.000 1.762 70 C CB -1.270 26.396 27.740 -0.124 0.000 2.014 70 C HN 0.562 nan 8.230 nan 0.000 0.486 71 G N 0.701 109.404 108.800 -0.162 0.000 2.408 71 G HA2 -0.012 3.947 3.960 -0.001 0.000 0.217 71 G HA3 -0.012 3.947 3.960 -0.001 0.000 0.217 71 G C 1.650 176.360 174.900 -0.316 0.000 1.150 71 G CA 1.259 46.228 45.100 -0.218 0.000 0.776 71 G HN 0.515 nan 8.290 nan 0.000 0.542 72 V N 1.584 121.268 119.914 -0.384 0.000 2.307 72 V HA -0.100 4.019 4.120 -0.001 0.000 0.245 72 V C 3.315 179.161 176.094 -0.413 0.000 1.045 72 V CA 1.906 63.849 62.300 -0.595 0.000 1.024 72 V CB -0.935 30.485 31.823 -0.671 0.000 0.651 72 V HN 0.449 nan 8.190 nan 0.000 0.449 73 A N -0.081 122.632 122.820 -0.180 0.000 1.908 73 A HA -0.225 4.095 4.320 -0.001 0.000 0.218 73 A C 2.496 179.996 177.584 -0.139 0.000 1.181 73 A CA 2.394 54.376 52.037 -0.093 0.000 0.627 73 A CB -0.761 18.246 19.000 0.011 0.000 0.818 73 A HN 0.509 nan 8.150 nan 0.000 0.445 74 S N -0.248 115.352 115.700 -0.167 0.000 2.368 74 S HA -0.104 4.365 4.470 -0.001 0.000 0.225 74 S C 1.816 176.280 174.600 -0.227 0.000 1.030 74 S CA 1.455 59.556 58.200 -0.166 0.000 0.999 74 S CB -0.486 62.615 63.200 -0.165 0.000 0.844 74 S HN 0.539 nan 8.310 nan 0.000 0.459 75 I N 1.538 121.913 120.570 -0.326 0.000 2.179 75 I HA -0.132 4.038 4.170 -0.001 0.000 0.242 75 I C 1.211 177.089 176.117 -0.398 0.000 1.088 75 I CA 0.498 61.565 61.300 -0.388 0.000 1.357 75 I CB -0.551 37.095 38.000 -0.590 0.000 1.051 75 I HN 0.306 nan 8.210 nan 0.000 0.409 79 L N 0.926 121.986 121.223 -0.271 0.000 2.046 79 L HA -0.172 4.167 4.340 -0.001 0.000 0.208 79 L C 2.011 178.835 176.870 -0.077 0.000 1.077 79 L CA 2.748 57.433 54.840 -0.258 0.000 0.747 79 L CB -0.596 41.043 42.059 -0.700 0.000 0.896 79 L HN 0.514 nan 8.230 nan 0.000 0.432 80 N N -0.876 117.795 118.700 -0.048 0.000 2.188 80 N HA -0.136 4.603 4.740 -0.001 0.000 0.184 80 N C 1.883 177.367 175.510 -0.043 0.000 1.018 80 N CA 1.162 54.228 53.050 0.027 0.000 0.858 80 N CB 0.010 38.513 38.487 0.026 0.000 0.989 80 N HN 0.152 nan 8.380 nan 0.000 0.426 81 S N 0.743 116.333 115.700 -0.183 0.000 2.423 81 S HA 0.020 4.489 4.470 -0.001 0.000 0.231 81 S C 1.715 176.307 174.600 -0.014 0.000 1.014 81 S CA 0.680 58.733 58.200 -0.246 0.000 0.965 81 S CB -0.070 62.655 63.200 -0.791 0.000 0.785 81 S HN 0.270 nan 8.310 nan 0.000 0.495 82 L N 0.592 121.835 121.223 0.033 0.000 2.554 82 L HA 0.152 4.491 4.340 -0.001 0.000 0.226 82 L C 1.647 178.597 176.870 0.134 0.000 1.137 82 L CA 0.400 55.358 54.840 0.197 0.000 0.863 82 L CB -0.459 41.707 42.059 0.178 0.000 0.985 82 L HN 0.498 nan 8.230 nan 0.000 0.451 83 G N 0.534 109.394 108.800 0.098 0.000 2.147 83 G HA2 -0.249 3.711 3.960 -0.001 0.000 0.244 83 G HA3 -0.249 3.711 3.960 -0.001 0.000 0.244 83 G C 0.260 175.231 174.900 0.117 0.000 1.005 83 G CA -0.352 44.807 45.100 0.098 0.000 0.713 83 G HN 0.142 nan 8.290 nan 0.000 0.515 84 I N 1.204 121.864 120.570 0.151 0.000 2.598 84 I HA 0.092 4.261 4.170 -0.001 0.000 0.284 84 I C 0.493 176.762 176.117 0.253 0.000 1.140 84 I CA -0.680 60.745 61.300 0.207 0.000 1.420 84 I CB -0.069 38.058 38.000 0.212 0.000 1.387 84 I HN 0.086 nan 8.210 nan 0.000 0.553 85 N N 5.308 124.097 118.700 0.149 0.000 2.497 85 N HA 0.310 5.049 4.740 -0.001 0.000 0.271 85 N C 0.238 175.718 175.510 -0.050 0.000 1.142 85 N CA -0.157 52.913 53.050 0.035 0.000 0.965 85 N CB 1.505 40.008 38.487 0.027 0.000 1.077 85 N HN 0.723 nan 8.380 nan 0.000 0.462 96 R N 1.884 122.415 120.500 0.051 0.000 2.724 96 R HA 0.574 4.913 4.340 -0.001 0.000 0.284 96 R C -1.208 174.992 176.300 -0.167 0.000 1.481 96 R CA -0.429 55.626 56.100 -0.074 0.000 1.652 96 R CB 1.446 31.690 30.300 -0.094 0.000 1.175 96 R HN 0.449 nan 8.270 nan 0.000 0.613 97 V N 1.829 121.660 119.914 -0.137 0.000 2.713 97 V HA 0.511 4.630 4.120 -0.001 0.000 0.307 97 V C -0.533 175.423 176.094 -0.230 0.000 1.052 97 V CA -0.648 61.572 62.300 -0.132 0.000 0.967 97 V CB 1.148 32.965 31.823 -0.011 0.000 1.019 97 V HN 0.309 nan 8.190 nan 0.000 0.459 98 F N 3.389 123.314 119.950 -0.040 0.000 2.389 98 F HA 0.587 5.113 4.527 -0.002 0.000 0.337 98 F C 0.760 176.554 175.800 -0.009 0.000 1.112 98 F CA 0.297 58.272 58.000 -0.041 0.000 1.192 98 F CB 1.623 40.570 39.000 -0.087 0.000 1.185 98 F HN 0.430 nan 8.300 nan 0.000 0.552 99 T N 1.422 116.115 114.554 0.232 0.000 2.894 99 T HA 0.147 4.497 4.350 -0.001 0.000 0.309 99 T C 0.453 175.271 174.700 0.197 0.000 1.208 99 T CA -0.624 61.570 62.100 0.155 0.000 1.016 99 T CB 2.011 70.944 68.868 0.109 0.000 1.192 99 T HN 0.608 nan 8.240 nan 0.000 0.491 100 Q N 0.580 120.479 119.800 0.164 0.000 2.124 100 Q HA -0.132 4.207 4.340 -0.001 0.000 0.202 100 Q C 0.973 177.172 176.000 0.333 0.000 0.977 100 Q CA 1.494 57.440 55.803 0.239 0.000 0.850 100 Q CB 0.072 28.964 28.738 0.258 0.000 0.901 100 Q HN 0.529 nan 8.270 nan 0.000 0.429 101 D N 0.069 120.610 120.400 0.234 0.000 2.224 101 D HA -0.115 4.524 4.640 -0.001 0.000 0.205 101 D C 1.190 177.627 176.300 0.229 0.000 0.965 101 D CA 1.041 55.169 54.000 0.214 0.000 0.852 101 D CB -0.262 40.615 40.800 0.129 0.000 0.947 101 D HN 0.540 nan 8.370 nan 0.000 0.494 102 N N -0.869 117.963 118.700 0.221 0.000 2.236 102 N HA -0.049 4.691 4.740 -0.001 0.000 0.196 102 N C 1.522 177.181 175.510 0.250 0.000 1.114 102 N CA -0.302 52.865 53.050 0.195 0.000 0.859 102 N CB -0.200 38.349 38.487 0.104 0.000 0.982 102 N HN -0.058 nan 8.380 nan 0.000 0.493 103 F N 1.538 121.574 119.950 0.144 0.000 2.126 103 F HA 0.003 4.530 4.527 -0.000 0.000 0.299 103 F C 0.876 176.671 175.800 -0.009 0.000 1.096 103 F CA 1.308 59.335 58.000 0.045 0.000 1.255 103 F CB -0.121 38.767 39.000 -0.187 0.000 0.997 103 F HN -0.069 nan 8.300 nan 0.000 0.479 104 F N -0.077 119.965 119.950 0.153 0.000 2.765 104 F HA 0.188 4.714 4.527 -0.001 0.000 0.302 104 F C 1.414 177.228 175.800 0.024 0.000 1.111 104 F CA -0.139 57.877 58.000 0.026 0.000 1.359 104 F CB -0.766 38.312 39.000 0.130 0.000 1.097 104 F HN -0.251 nan 8.300 nan 0.000 0.577 110 K N 1.948 122.404 120.400 0.094 0.000 2.152 110 K HA 0.119 4.439 4.320 -0.001 0.000 0.206 110 K C 2.356 178.996 176.600 0.067 0.000 1.048 110 K CA 1.407 57.783 56.287 0.147 0.000 0.933 110 K CB -0.175 32.377 32.500 0.088 0.000 0.721 110 K HN 0.378 nan 8.250 nan 0.000 0.447 111 A N 0.758 123.592 122.820 0.024 0.000 2.067 111 A HA -0.071 4.248 4.320 -0.001 0.000 0.219 111 A C 2.219 179.813 177.584 0.017 0.000 1.158 111 A CA 0.978 53.020 52.037 0.008 0.000 0.661 111 A CB -0.298 18.695 19.000 -0.012 0.000 0.801 111 A HN 0.052 nan 8.150 nan 0.000 0.452 112 V N -0.978 118.955 119.914 0.031 0.000 2.270 112 V HA 0.087 4.207 4.120 -0.001 0.000 0.245 112 V C 1.110 177.242 176.094 0.065 0.000 1.043 112 V CA 1.856 64.182 62.300 0.043 0.000 1.014 112 V CB -0.317 31.537 31.823 0.050 0.000 0.645 112 V HN 0.585 nan 8.190 nan 0.000 0.447 113 I N -0.886 119.750 120.570 0.109 0.000 2.710 113 I HA 0.608 4.778 4.170 -0.001 0.000 0.290 113 I C -0.432 175.714 176.117 0.048 0.000 1.318 113 I CA -0.788 60.561 61.300 0.082 0.000 1.045 113 I CB 1.600 39.657 38.000 0.095 0.000 1.307 113 I HN 0.112 nan 8.210 nan 0.000 0.424 114 A N 8.086 130.883 122.820 -0.039 0.000 2.462 114 A HA 0.438 4.757 4.320 -0.001 0.000 0.243 114 A C -1.993 175.400 177.584 -0.320 0.000 1.076 114 A CA -0.932 51.023 52.037 -0.137 0.000 0.773 114 A CB -0.213 18.736 19.000 -0.085 0.000 1.010 114 A HN 0.647 nan 8.150 nan 0.000 0.493 115 P HA -0.227 nan 4.420 nan 0.000 0.217 115 P C 1.097 178.253 177.300 -0.240 0.000 1.148 115 P CA 1.888 64.545 63.100 -0.737 0.000 0.828 115 P CB 0.094 31.436 31.700 -0.598 0.000 0.783 116 E N -0.677 119.431 120.200 -0.152 0.000 2.153 116 E HA -0.120 4.229 4.350 -0.001 0.000 0.194 116 E C 1.670 178.246 176.600 -0.040 0.000 0.988 116 E CA 1.167 57.527 56.400 -0.067 0.000 0.811 116 E CB -1.521 28.147 29.700 -0.053 0.000 0.746 116 E HN 0.035 nan 8.360 nan 0.000 0.466 117 V N 0.872 120.753 119.914 -0.054 0.000 2.323 117 V HA -0.194 3.925 4.120 -0.001 0.000 0.244 117 V C 2.396 178.492 176.094 0.003 0.000 1.041 117 V CA 1.388 63.675 62.300 -0.022 0.000 1.025 117 V CB -0.282 31.529 31.823 -0.020 0.000 0.656 117 V HN 0.236 nan 8.190 nan 0.000 0.451 118 V N 0.698 120.608 119.914 -0.007 0.000 2.392 118 V HA -0.261 3.859 4.120 -0.001 0.000 0.249 118 V C 2.730 178.913 176.094 0.150 0.000 1.059 118 V CA 1.963 64.295 62.300 0.054 0.000 1.051 118 V CB -1.222 30.619 31.823 0.029 0.000 0.658 118 V HN 0.554 nan 8.190 nan 0.000 0.455 119 A N 1.143 124.063 122.820 0.167 0.000 2.019 119 A HA -0.226 4.093 4.320 -0.001 0.000 0.219 119 A C 2.344 179.978 177.584 0.083 0.000 1.164 119 A CA 2.026 54.161 52.037 0.162 0.000 0.644 119 A CB -0.384 18.658 19.000 0.070 0.000 0.805 119 A HN 0.758 nan 8.150 nan 0.000 0.449 120 R N -1.846 118.687 120.500 0.053 0.000 2.175 120 R HA 0.177 4.516 4.340 -0.001 0.000 0.202 120 R C 1.426 177.747 176.300 0.036 0.000 1.018 120 R CA 1.005 57.125 56.100 0.032 0.000 1.029 120 R CB -0.126 30.182 30.300 0.014 0.000 0.959 120 R HN 0.480 nan 8.270 nan 0.000 0.480 121 Q N 0.367 120.191 119.800 0.041 0.000 2.157 121 Q HA 0.262 4.602 4.340 -0.001 0.000 0.235 121 Q C 0.041 176.062 176.000 0.035 0.000 0.803 121 Q CA 0.093 55.915 55.803 0.031 0.000 0.967 121 Q CB 2.001 30.751 28.738 0.019 0.000 1.150 121 Q HN 0.451 nan 8.270 nan 0.000 0.482 125 L N 1.095 122.288 121.223 -0.050 0.000 2.012 125 L HA 0.046 4.385 4.340 -0.001 0.000 0.210 125 L C 2.010 178.827 176.870 -0.089 0.000 1.073 125 L CA 2.311 57.081 54.840 -0.117 0.000 0.748 125 L CB -0.930 40.984 42.059 -0.242 0.000 0.891 125 L HN 0.798 nan 8.230 nan 0.000 0.431 126 D N -0.584 119.811 120.400 -0.007 0.000 2.144 126 D HA -0.163 4.476 4.640 -0.001 0.000 0.200 126 D C 2.137 178.445 176.300 0.013 0.000 0.978 126 D CA 1.236 55.253 54.000 0.028 0.000 0.833 126 D CB 0.035 40.890 40.800 0.092 0.000 0.961 126 D HN 0.525 nan 8.370 nan 0.000 0.470 127 E N -0.000 120.208 120.200 0.014 0.000 2.072 127 E HA -0.131 4.218 4.350 -0.001 0.000 0.191 127 E C 2.040 178.653 176.600 0.021 0.000 0.985 127 E CA 0.212 56.627 56.400 0.025 0.000 0.801 127 E CB -0.051 29.669 29.700 0.033 0.000 0.750 127 E HN 0.109 nan 8.360 nan 0.000 0.452 128 L N 0.887 122.103 121.223 -0.012 0.000 2.013 128 L HA -0.130 4.209 4.340 -0.001 0.000 0.212 128 L C 2.161 179.019 176.870 -0.019 0.000 1.073 128 L CA 2.457 57.277 54.840 -0.034 0.000 0.753 128 L CB -1.017 40.997 42.059 -0.076 0.000 0.890 128 L HN 0.107 nan 8.230 nan 0.000 0.432 129 G N -0.735 108.049 108.800 -0.027 0.000 2.446 129 G HA2 -0.283 3.676 3.960 -0.001 0.000 0.217 129 G HA3 -0.283 3.676 3.960 -0.001 0.000 0.217 129 G C 1.744 176.652 174.900 0.013 0.000 1.168 129 G CA 0.923 46.015 45.100 -0.014 0.000 0.771 129 G HN 0.445 nan 8.290 nan 0.000 0.551 130 R N -0.329 120.182 120.500 0.019 0.000 2.115 130 R HA 0.124 4.463 4.340 -0.001 0.000 0.230 130 R C 2.662 178.984 176.300 0.036 0.000 1.111 130 R CA 0.630 56.745 56.100 0.024 0.000 0.976 130 R CB -0.409 29.905 30.300 0.023 0.000 0.870 130 R HN 0.336 nan 8.270 nan 0.000 0.445 131 L N 0.424 121.687 121.223 0.067 0.000 2.056 131 L HA -0.177 4.163 4.340 -0.001 0.000 0.207 131 L C 2.347 179.321 176.870 0.173 0.000 1.078 131 L CA 1.258 56.175 54.840 0.128 0.000 0.749 131 L CB -0.333 41.856 42.059 0.217 0.000 0.901 131 L HN 0.155 nan 8.230 nan 0.000 0.433 132 I N -0.086 120.559 120.570 0.126 0.000 2.163 132 I HA -0.304 3.865 4.170 -0.001 0.000 0.243 132 I C 2.720 178.901 176.117 0.105 0.000 1.085 132 I CA 1.313 62.680 61.300 0.112 0.000 1.347 132 I CB -0.494 37.528 38.000 0.036 0.000 1.044 132 I HN 0.198 nan 8.210 nan 0.000 0.408 133 A N 0.524 123.381 122.820 0.060 0.000 2.070 133 A HA -0.202 4.118 4.320 -0.001 0.000 0.220 133 A C 2.417 180.010 177.584 0.015 0.000 1.159 133 A CA 1.848 53.910 52.037 0.041 0.000 0.656 133 A CB -0.753 18.262 19.000 0.025 0.000 0.800 133 A HN 0.555 nan 8.150 nan 0.000 0.453 134 S N -1.888 113.797 115.700 -0.026 0.000 2.474 134 S HA -0.102 4.367 4.470 -0.001 0.000 0.235 134 S C 1.261 175.704 174.600 -0.262 0.000 0.997 134 S CA 0.919 59.023 58.200 -0.160 0.000 0.949 134 S CB -0.654 62.394 63.200 -0.254 0.000 0.766 134 S HN 0.608 nan 8.310 nan 0.000 0.517 135 Y N 1.472 121.760 120.300 -0.020 0.000 2.524 135 Y HA 0.419 4.969 4.550 -0.001 0.000 0.266 135 Y C 1.703 177.623 175.900 0.034 0.000 1.180 135 Y CA -0.099 58.010 58.100 0.015 0.000 1.244 135 Y CB 0.283 38.749 38.460 0.011 0.000 1.125 135 Y HN 0.413 nan 8.280 nan 0.000 0.524 136 G N 0.905 109.773 108.800 0.112 0.000 2.147 136 G HA2 -0.262 3.697 3.960 -0.001 0.000 0.244 136 G HA3 -0.262 3.697 3.960 -0.001 0.000 0.244 136 G C -0.004 174.948 174.900 0.087 0.000 1.005 136 G CA 0.241 45.392 45.100 0.084 0.000 0.713 136 G HN 0.404 nan 8.290 nan 0.000 0.515 137 V N -2.692 117.277 119.914 0.093 0.000 2.716 137 V HA 0.815 4.934 4.120 -0.001 0.000 0.304 137 V C 0.593 176.725 176.094 0.064 0.000 1.053 137 V CA -1.047 61.300 62.300 0.079 0.000 0.984 137 V CB 1.847 33.715 31.823 0.075 0.000 1.021 137 V HN 0.409 nan 8.190 nan 0.000 0.467 138 K N 2.397 122.834 120.400 0.062 0.000 2.276 138 K HA 0.617 4.936 4.320 -0.001 0.000 0.283 138 K C -1.152 175.489 176.600 0.069 0.000 1.044 138 K CA -0.367 55.954 56.287 0.057 0.000 0.944 138 K CB 1.501 34.031 32.500 0.050 0.000 1.012 138 K HN 0.758 nan 8.250 nan 0.000 0.472 139 V N 4.489 124.441 119.914 0.062 0.000 2.709 139 V HA 0.393 4.513 4.120 -0.001 0.000 0.308 139 V C -1.465 174.671 176.094 0.071 0.000 1.062 139 V CA -0.796 61.545 62.300 0.068 0.000 0.901 139 V CB 1.880 33.727 31.823 0.039 0.000 1.003 139 V HN 0.849 nan 8.190 nan 0.000 0.425 140 K N 5.449 125.913 120.400 0.107 0.000 2.483 140 K HA 0.634 4.953 4.320 -0.001 0.000 0.256 140 K C -1.606 174.995 176.600 0.001 0.000 0.961 140 K CA -0.501 55.847 56.287 0.102 0.000 0.873 140 K CB 1.805 34.439 32.500 0.224 0.000 1.107 140 K HN 0.548 nan 8.250 nan 0.000 0.432 141 V N 4.639 124.512 119.914 -0.067 0.000 2.432 141 V HA 0.236 4.356 4.120 -0.001 0.000 0.275 141 V C -0.190 175.738 176.094 -0.278 0.000 1.043 141 V CA -0.664 61.517 62.300 -0.198 0.000 0.925 141 V CB 1.193 32.929 31.823 -0.146 0.000 0.985 141 V HN 0.753 nan 8.190 nan 0.000 0.466 142 N N 3.869 122.233 118.700 -0.561 0.000 2.626 142 N HA 0.313 5.052 4.740 -0.001 0.000 0.249 142 N C -0.604 174.536 175.510 -0.617 0.000 1.021 142 N CA -0.542 52.109 53.050 -0.665 0.000 0.886 142 N CB 0.971 38.645 38.487 -1.355 0.000 1.149 142 N HN 0.674 nan 8.380 nan 0.000 0.517 143 H N 1.016 119.937 119.070 -0.248 0.000 2.764 143 H HA 0.066 4.621 4.556 -0.001 0.000 0.341 143 H C 1.146 176.421 175.328 -0.089 0.000 1.072 143 H CA 0.010 55.962 56.048 -0.159 0.000 1.444 143 H CB 1.540 31.243 29.762 -0.099 0.000 1.458 143 H HN 0.592 nan 8.280 nan 0.000 0.572 144 A N 3.033 125.848 122.820 -0.008 0.000 1.948 144 A HA -0.239 4.080 4.320 -0.001 0.000 0.220 144 A C 2.391 180.055 177.584 0.134 0.000 1.177 144 A CA 1.991 54.004 52.037 -0.040 0.000 0.636 144 A CB -0.689 18.005 19.000 -0.509 0.000 0.815 144 A HN 0.772 nan 8.150 nan 0.000 0.449 145 S N -0.453 115.297 115.700 0.083 0.000 2.469 145 S HA -0.125 4.345 4.470 -0.001 0.000 0.238 145 S C 0.793 175.466 174.600 0.122 0.000 0.998 145 S CA 1.338 59.593 58.200 0.092 0.000 0.957 145 S CB -0.265 62.952 63.200 0.028 0.000 0.764 145 S HN 0.565 nan 8.310 nan 0.000 0.514 146 D N 0.389 120.875 120.400 0.142 0.000 2.398 146 D HA 0.276 4.915 4.640 -0.001 0.000 0.210 146 D C 0.684 177.082 176.300 0.164 0.000 1.094 146 D CA 0.283 54.357 54.000 0.123 0.000 0.839 146 D CB 0.983 41.837 40.800 0.090 0.000 0.963 146 D HN 0.453 nan 8.370 nan 0.000 0.506 147 T N -0.346 114.365 114.554 0.262 0.000 2.572 147 T HA 0.467 4.816 4.350 -0.001 0.000 0.274 147 T C -1.693 173.197 174.700 0.318 0.000 0.949 147 T CA -0.562 61.713 62.100 0.293 0.000 1.126 147 T CB 1.330 70.422 68.868 0.372 0.000 1.478 147 T HN 0.196 nan 8.240 nan 0.000 0.492 148 N N -0.717 118.046 118.700 0.106 0.000 2.825 148 N HA 0.382 5.121 4.740 -0.001 0.000 0.253 148 N C 0.513 175.514 175.510 -0.848 0.000 1.426 148 N CA -0.740 52.087 53.050 -0.371 0.000 0.851 148 N CB 0.458 38.843 38.487 -0.170 0.000 1.470 148 N HN 0.552 nan 8.380 nan 0.000 0.517 149 I N -0.201 119.566 120.570 -1.337 0.000 2.286 149 I HA -0.220 3.949 4.170 -0.001 0.000 0.248 149 I C 1.317 177.250 176.117 -0.308 0.000 1.115 149 I CA 1.707 62.408 61.300 -0.998 0.000 1.392 149 I CB 0.065 37.508 38.000 -0.929 0.000 1.065 149 I HN 0.651 nan 8.210 nan 0.000 0.418 150 E N 0.830 120.885 120.200 -0.240 0.000 2.047 150 E HA -0.219 4.130 4.350 -0.001 0.000 0.191 150 E C 1.804 178.364 176.600 -0.066 0.000 0.987 150 E CA 1.528 57.861 56.400 -0.113 0.000 0.799 150 E CB -0.131 29.517 29.700 -0.086 0.000 0.752 150 E HN 0.488 nan 8.360 nan 0.000 0.449 151 D N -0.386 119.996 120.400 -0.030 0.000 2.149 151 D HA -0.126 4.513 4.640 -0.001 0.000 0.201 151 D C 1.655 178.020 176.300 0.107 0.000 0.972 151 D CA 0.500 54.532 54.000 0.054 0.000 0.835 151 D CB -0.293 40.572 40.800 0.109 0.000 0.966 151 D HN 0.110 nan 8.370 nan 0.000 0.476 152 F N 2.276 122.198 119.950 -0.047 0.000 2.043 152 F HA -0.204 4.321 4.527 -0.002 0.000 0.297 152 F C 2.357 178.028 175.800 -0.215 0.000 1.121 152 F CA 1.686 59.556 58.000 -0.217 0.000 1.199 152 F CB -0.263 38.568 39.000 -0.282 0.000 0.968 152 F HN -0.216 nan 8.300 nan 0.000 0.478 153 R N 0.663 120.938 120.500 -0.375 0.000 2.083 153 R HA -0.174 4.166 4.340 -0.001 0.000 0.237 153 R C 2.367 178.467 176.300 -0.334 0.000 1.137 153 R CA 1.924 57.786 56.100 -0.397 0.000 0.951 153 R CB -0.312 29.898 30.300 -0.150 0.000 0.851 153 R HN 0.315 nan 8.270 nan 0.000 0.434 154 K N 0.189 120.472 120.400 -0.195 0.000 2.002 154 K HA -0.200 4.120 4.320 -0.001 0.000 0.209 154 K C 2.334 178.870 176.600 -0.107 0.000 1.048 154 K CA 2.033 58.240 56.287 -0.133 0.000 0.930 154 K CB -0.130 32.329 32.500 -0.068 0.000 0.714 154 K HN 0.367 nan 8.250 nan 0.000 0.438 155 Q N 0.234 120.004 119.800 -0.051 0.000 2.079 155 Q HA -0.096 4.244 4.340 -0.001 0.000 0.200 155 Q C 2.179 178.207 176.000 0.047 0.000 0.974 155 Q CA 1.090 56.907 55.803 0.023 0.000 0.840 155 Q CB 0.054 28.923 28.738 0.218 0.000 0.898 155 Q HN 0.070 nan 8.270 nan 0.000 0.430 156 V N 0.825 120.706 119.914 -0.056 0.000 2.379 156 V HA -0.229 3.890 4.120 -0.001 0.000 0.245 156 V C 2.235 178.319 176.094 -0.017 0.000 1.044 156 V CA 1.704 63.956 62.300 -0.080 0.000 1.036 156 V CB -0.903 30.518 31.823 -0.670 0.000 0.664 156 V HN 0.390 nan 8.190 nan 0.000 0.453 157 A N 0.014 122.778 122.820 -0.094 0.000 1.940 157 A HA -0.268 4.051 4.320 -0.001 0.000 0.219 157 A C 2.187 179.764 177.584 -0.012 0.000 1.176 157 A CA 2.154 54.141 52.037 -0.083 0.000 0.631 157 A CB -0.486 18.292 19.000 -0.369 0.000 0.814 157 A HN 0.544 nan 8.150 nan 0.000 0.446 158 E N 0.780 120.955 120.200 -0.042 0.000 2.072 158 E HA -0.187 4.163 4.350 -0.001 0.000 0.191 158 E C 1.952 178.532 176.600 -0.034 0.000 0.985 158 E CA 1.456 57.834 56.400 -0.037 0.000 0.801 158 E CB -0.433 29.229 29.700 -0.063 0.000 0.750 158 E HN 0.606 nan 8.360 nan 0.000 0.452 159 N N 0.434 119.116 118.700 -0.029 0.000 2.104 159 N HA -0.161 4.578 4.740 -0.001 0.000 0.190 159 N C 1.840 177.346 175.510 -0.008 0.000 1.024 159 N CA 1.307 54.340 53.050 -0.029 0.000 0.853 159 N CB -0.220 38.309 38.487 0.071 0.000 1.008 159 N HN 0.286 nan 8.380 nan 0.000 0.424 160 L N 0.541 121.796 121.223 0.054 0.000 2.362 160 L HA -0.062 4.277 4.340 -0.001 0.000 0.219 160 L C 2.091 179.005 176.870 0.074 0.000 1.134 160 L CA 0.778 55.670 54.840 0.086 0.000 0.807 160 L CB -0.168 41.990 42.059 0.165 0.000 0.927 160 L HN 0.094 nan 8.230 nan 0.000 0.447 161 K N -0.167 120.262 120.400 0.048 0.000 2.432 161 K HA 0.002 4.322 4.320 -0.001 0.000 0.196 161 K C 0.232 176.838 176.600 0.010 0.000 1.038 161 K CA 0.432 56.746 56.287 0.045 0.000 0.986 161 K CB 0.136 32.654 32.500 0.031 0.000 0.782 161 K HN 0.405 nan 8.250 nan 0.000 0.485 162 Q N 1.098 120.874 119.800 -0.040 0.000 2.322 162 Q HA 0.123 4.462 4.340 -0.001 0.000 0.265 162 Q C -1.033 174.870 176.000 -0.162 0.000 0.985 162 Q CA -0.697 55.055 55.803 -0.086 0.000 0.849 162 Q CB 1.739 30.411 28.738 -0.109 0.000 1.274 162 Q HN -0.025 nan 8.270 nan 0.000 0.449 163 D N 0.372 120.705 120.400 -0.112 0.000 2.360 163 D HA 0.233 4.872 4.640 -0.001 0.000 0.242 163 D C 0.998 177.175 176.300 -0.206 0.000 1.184 163 D CA 1.459 55.374 54.000 -0.141 0.000 0.930 163 D CB 0.883 41.679 40.800 -0.006 0.000 1.161 163 D HN 0.748 nan 8.370 nan 0.000 0.447 164 G N 1.290 109.961 108.800 -0.215 0.000 2.176 164 G HA2 -0.243 3.716 3.960 -0.001 0.000 0.253 164 G HA3 -0.243 3.716 3.960 -0.001 0.000 0.253 164 G C -0.129 174.660 174.900 -0.185 0.000 0.979 164 G CA 0.553 45.593 45.100 -0.100 0.000 0.641 164 G HN 0.927 nan 8.290 nan 0.000 0.530 165 N N -1.314 117.057 118.700 -0.547 0.000 2.710 165 N HA 0.779 5.519 4.740 -0.001 0.000 0.257 165 N C -1.012 173.991 175.510 -0.845 0.000 1.327 165 N CA -1.084 51.730 53.050 -0.394 0.000 0.861 165 N CB 0.956 39.341 38.487 -0.170 0.000 1.532 165 N HN 0.110 nan 8.380 nan 0.000 0.499 166 F N -0.995 119.013 119.950 0.096 0.000 2.685 166 F HA 0.724 5.250 4.527 -0.002 0.000 0.315 166 F C -0.884 174.999 175.800 0.138 0.000 1.126 166 F CA -0.923 57.130 58.000 0.089 0.000 0.950 166 F CB 2.047 41.064 39.000 0.029 0.000 1.360 166 F HN 0.300 nan 8.300 nan 0.000 0.469 167 V N 2.768 122.858 119.914 0.295 0.000 2.588 167 V HA 0.541 4.660 4.120 -0.001 0.000 0.304 167 V C -0.581 175.563 176.094 0.084 0.000 1.042 167 V CA -0.687 61.708 62.300 0.159 0.000 0.877 167 V CB 1.961 33.847 31.823 0.105 0.000 0.996 167 V HN 0.513 nan 8.190 nan 0.000 0.425 168 I N 4.888 125.477 120.570 0.033 0.000 2.433 168 I HA 0.619 4.789 4.170 -0.001 0.000 0.292 168 I C -0.280 175.844 176.117 0.012 0.000 1.001 168 I CA -1.001 60.299 61.300 -0.000 0.000 1.119 168 I CB 2.151 40.128 38.000 -0.038 0.000 1.289 168 I HN 0.530 nan 8.210 nan 0.000 0.438 169 V N 2.263 122.199 119.914 0.036 0.000 2.732 169 V HA 0.648 4.767 4.120 -0.001 0.000 0.310 169 V C -0.671 175.493 176.094 0.118 0.000 1.053 169 V CA -0.588 61.762 62.300 0.084 0.000 0.957 169 V CB 1.801 33.659 31.823 0.058 0.000 1.018 169 V HN 0.808 nan 8.190 nan 0.000 0.452 170 N N 2.428 121.180 118.700 0.087 0.000 2.399 170 N HA 0.664 5.403 4.740 -0.001 0.000 0.284 170 N C -1.212 174.340 175.510 0.071 0.000 1.025 170 N CA -0.590 52.460 53.050 -0.000 0.000 0.885 170 N CB 1.539 39.974 38.487 -0.086 0.000 1.339 170 N HN 0.943 nan 8.380 nan 0.000 0.487 171 Y N 1.186 121.445 120.300 -0.069 0.000 2.609 171 Y HA 0.581 5.130 4.550 -0.002 0.000 0.336 171 Y C -1.632 174.253 175.900 -0.026 0.000 1.129 171 Y CA -1.497 56.559 58.100 -0.075 0.000 1.040 171 Y CB 0.810 39.221 38.460 -0.081 0.000 1.310 171 Y HN 0.265 nan 8.280 nan 0.000 0.460 172 L N 4.053 125.312 121.223 0.060 0.000 2.278 172 L HA 0.496 4.835 4.340 -0.001 0.000 0.287 172 L C 1.140 178.069 176.870 0.097 0.000 1.072 172 L CA 0.145 54.992 54.840 0.011 0.000 0.819 172 L CB 0.770 42.831 42.059 0.003 0.000 1.176 172 L HN 0.843 nan 8.230 nan 0.000 0.435 173 R N 2.648 123.167 120.500 0.032 0.000 2.096 173 R HA -0.173 4.167 4.340 -0.001 0.000 0.235 173 R C 1.766 178.109 176.300 0.072 0.000 1.127 173 R CA 1.588 57.741 56.100 0.089 0.000 0.968 173 R CB -0.056 30.250 30.300 0.011 0.000 0.861 173 R HN 0.667 nan 8.270 nan 0.000 0.440 174 K N 0.887 121.315 120.400 0.046 0.000 2.160 174 K HA -0.172 4.147 4.320 -0.001 0.000 0.206 174 K C 1.505 178.128 176.600 0.038 0.000 1.047 174 K CA 1.365 57.674 56.287 0.038 0.000 0.930 174 K CB 0.159 32.675 32.500 0.027 0.000 0.720 174 K HN 0.081 nan 8.250 nan 0.000 0.450 175 E N 0.443 120.669 120.200 0.044 0.000 2.358 175 E HA -0.112 4.237 4.350 -0.001 0.000 0.195 175 E C 1.664 178.287 176.600 0.037 0.000 1.010 175 E CA 0.848 57.269 56.400 0.035 0.000 0.856 175 E CB 0.119 29.832 29.700 0.023 0.000 0.795 175 E HN 0.623 nan 8.360 nan 0.000 0.504 176 I N -4.144 116.454 120.570 0.046 0.000 3.976 176 I HA 0.409 4.579 4.170 -0.001 0.000 0.337 176 I C 0.984 177.104 176.117 0.004 0.000 1.359 176 I CA 0.409 61.721 61.300 0.020 0.000 1.098 176 I CB 0.497 38.493 38.000 -0.007 0.000 1.027 176 I HN -0.011 nan 8.210 nan 0.000 0.394 177 G N 1.172 109.979 108.800 0.013 0.000 2.130 177 G HA2 -0.219 3.740 3.960 -0.001 0.000 0.216 177 G HA3 -0.219 3.740 3.960 -0.001 0.000 0.216 177 G C -0.155 174.743 174.900 -0.004 0.000 0.999 177 G CA -0.042 45.065 45.100 0.010 0.000 0.686 177 G HN 0.589 nan 8.290 nan 0.000 0.515 178 Q N -0.566 119.223 119.800 -0.017 0.000 2.378 178 Q HA 0.536 4.876 4.340 -0.001 0.000 0.276 178 Q C -0.402 175.650 176.000 0.088 0.000 1.083 178 Q CA -0.813 54.975 55.803 -0.025 0.000 0.856 178 Q CB 1.544 30.115 28.738 -0.279 0.000 1.383 178 Q HN 0.370 nan 8.270 nan 0.000 0.458 179 E N 1.010 121.341 120.200 0.218 0.000 2.089 179 E HA 0.539 4.888 4.350 -0.001 0.000 0.284 179 E C -0.121 176.549 176.600 0.118 0.000 1.023 179 E CA -0.002 56.490 56.400 0.152 0.000 0.819 179 E CB 0.859 30.643 29.700 0.141 0.000 1.076 179 E HN 0.627 nan 8.360 nan 0.000 0.396 180 R N 1.157 121.693 120.500 0.060 0.000 3.809 180 R HA 0.237 4.576 4.340 -0.001 0.000 0.250 180 R C -0.075 176.232 176.300 0.012 0.000 0.885 180 R CA -0.325 55.794 56.100 0.031 0.000 0.774 180 R CB -1.048 nan 30.300 nan 0.000 1.416 180 R HN 0.569 nan 8.270 nan 0.000 0.501 181 G N -0.358 108.444 108.800 0.004 0.000 2.783 181 G HA2 0.597 4.556 3.960 -0.001 0.000 0.182 181 G HA3 0.597 4.556 3.960 -0.001 0.000 0.182 181 G C 1.014 175.892 174.900 -0.037 0.000 1.516 181 G CA 0.264 45.359 45.100 -0.009 0.000 1.079 181 G HN 1.868 nan 8.290 nan 0.000 0.573 182 G N -1.119 107.654 108.800 -0.044 0.000 2.398 182 G HA2 0.438 4.397 3.960 -0.001 0.000 0.246 182 G HA3 0.438 4.397 3.960 -0.001 0.000 0.246 182 G C -0.694 174.151 174.900 -0.090 0.000 1.289 182 G CA 0.176 45.221 45.100 -0.092 0.000 0.869 182 G HN 0.705 nan 8.290 nan 0.000 0.543 183 H N 0.726 119.549 119.070 -0.412 0.000 2.894 183 H HA 0.691 5.246 4.556 -0.001 0.000 0.368 183 H C -0.769 174.287 175.328 -0.453 0.000 1.181 183 H CA -0.966 54.813 56.048 -0.447 0.000 1.146 183 H CB 1.736 31.142 29.762 -0.593 0.000 1.839 183 H HN 0.350 nan 8.280 nan 0.000 0.557 184 I N 2.048 122.116 120.570 -0.837 0.000 2.533 184 I HA 0.462 4.631 4.170 -0.001 0.000 0.290 184 I C -0.808 175.006 176.117 -0.506 0.000 1.056 184 I CA -0.308 60.704 61.300 -0.479 0.000 1.057 184 I CB 1.968 39.783 38.000 -0.308 0.000 1.240 184 I HN 0.436 nan 8.210 nan 0.000 0.423 185 S N 5.015 120.632 115.700 -0.138 0.000 2.565 185 S HA 0.520 4.989 4.470 -0.001 0.000 0.269 185 S C -2.811 171.785 174.600 -0.006 0.000 1.153 185 S CA -0.909 57.265 58.200 -0.043 0.000 0.835 185 S CB 2.554 65.812 63.200 0.096 0.000 1.122 185 S HN 0.238 nan 8.310 nan 0.000 0.462 186 P HA 0.380 nan 4.420 nan 0.000 0.274 186 P C -1.050 176.216 177.300 -0.057 0.000 1.237 186 P CA -0.422 62.648 63.100 -0.051 0.000 0.793 186 P CB 0.406 32.045 31.700 -0.102 0.000 0.977 187 L N 1.271 122.479 121.223 -0.025 0.000 2.325 187 L HA 0.537 4.876 4.340 -0.001 0.000 0.279 187 L C 1.107 177.978 176.870 0.001 0.000 1.054 187 L CA -0.372 54.452 54.840 -0.027 0.000 0.804 187 L CB 1.418 43.473 42.059 -0.007 0.000 1.200 187 L HN 0.433 nan 8.230 nan 0.000 0.436 188 A N 2.323 125.113 122.820 -0.049 0.000 2.070 188 A HA 0.735 5.054 4.320 -0.001 0.000 0.202 188 A C 0.535 178.155 177.584 0.060 0.000 1.277 188 A CA 0.687 52.713 52.037 -0.018 0.000 0.872 188 A CB 0.439 19.372 19.000 -0.110 0.000 0.933 188 A HN 0.727 nan 8.150 nan 0.000 0.475 189 A N -1.692 121.148 122.820 0.034 0.000 2.601 189 A HA 0.587 4.906 4.320 -0.001 0.000 0.291 189 A C -1.898 175.841 177.584 0.259 0.000 1.075 189 A CA -0.353 51.765 52.037 0.134 0.000 0.671 189 A CB 0.562 19.622 19.000 0.100 0.000 1.277 189 A HN 0.935 nan 8.150 nan 0.000 0.417 190 Y N 1.969 122.337 120.300 0.113 0.000 2.373 190 Y HA 0.554 5.104 4.550 0.000 0.000 0.336 190 Y C -0.633 175.256 175.900 -0.019 0.000 0.979 190 Y CA -1.079 56.944 58.100 -0.128 0.000 1.080 190 Y CB 1.657 39.870 38.460 -0.413 0.000 1.190 190 Y HN 0.708 nan 8.280 nan 0.000 0.446 191 N N 4.964 123.277 118.700 -0.645 0.000 2.457 191 N HA 0.106 4.846 4.740 -0.001 0.000 0.250 191 N C 0.012 174.881 175.510 -1.068 0.000 0.982 191 N CA -0.013 52.605 53.050 -0.720 0.000 0.941 191 N CB 1.285 39.338 38.487 -0.723 0.000 1.120 191 N HN 0.884 nan 8.380 nan 0.000 0.505 192 E N 2.068 121.802 120.200 -0.778 0.000 2.072 192 E HA -0.199 4.150 4.350 -0.001 0.000 0.191 192 E C 1.549 177.952 176.600 -0.330 0.000 0.985 192 E CA 1.249 57.333 56.400 -0.527 0.000 0.801 192 E CB 0.049 29.639 29.700 -0.183 0.000 0.750 192 E HN 0.678 nan 8.360 nan 0.000 0.452 193 Q N 0.013 119.639 119.800 -0.290 0.000 2.124 193 Q HA -0.139 4.200 4.340 -0.001 0.000 0.202 193 Q C 1.503 177.384 176.000 -0.199 0.000 0.977 193 Q CA 1.932 57.612 55.803 -0.205 0.000 0.850 193 Q CB 0.059 28.681 28.738 -0.193 0.000 0.901 193 Q HN 0.455 nan 8.270 nan 0.000 0.429 194 T N -3.713 110.680 114.554 -0.267 0.000 3.054 194 T HA 0.067 4.416 4.350 -0.001 0.000 0.255 194 T C 0.138 174.739 174.700 -0.165 0.000 1.035 194 T CA 0.408 62.384 62.100 -0.207 0.000 0.941 194 T CB 0.234 68.957 68.868 -0.241 0.000 1.026 194 T HN 0.341 nan 8.240 nan 0.000 0.533 195 D N 1.259 121.516 120.400 -0.238 0.000 2.697 195 D HA -0.167 4.472 4.640 -0.001 0.000 0.238 195 D C -0.414 175.882 176.300 -0.007 0.000 1.152 195 D CA 0.594 54.538 54.000 -0.094 0.000 0.666 195 D CB -1.137 39.701 40.800 0.062 0.000 1.037 195 D HN 0.637 nan 8.370 nan 0.000 0.423 196 R N 0.225 120.624 120.500 -0.168 0.000 2.686 196 R HA 0.627 4.966 4.340 -0.001 0.000 0.286 196 R C -0.445 175.957 176.300 0.170 0.000 0.969 196 R CA -0.779 55.382 56.100 0.103 0.000 0.898 196 R CB 1.183 31.583 30.300 0.166 0.000 1.183 196 R HN -0.021 nan 8.270 nan 0.000 0.456 197 F N 1.708 121.886 119.950 0.379 0.000 2.450 197 F HA 0.355 4.882 4.527 -0.001 0.000 0.332 197 F C -0.034 175.735 175.800 -0.051 0.000 1.093 197 F CA -0.999 57.152 58.000 0.252 0.000 1.003 197 F CB 1.334 40.429 39.000 0.157 0.000 1.151 197 F HN 0.175 nan 8.300 nan 0.000 0.474 198 L N 5.115 126.166 121.223 -0.287 0.000 2.261 198 L HA 0.488 4.827 4.340 -0.001 0.000 0.289 198 L C -0.497 176.136 176.870 -0.396 0.000 1.059 198 L CA 0.049 54.386 54.840 -0.840 0.000 0.816 198 L CB -0.320 40.833 42.059 -1.511 0.000 1.191 198 L HN 0.436 nan 8.230 nan 0.000 0.431 202 V N 1.023 121.130 119.914 0.322 0.000 3.305 202 V HA 0.118 4.238 4.120 -0.001 0.000 0.269 202 V C 0.925 177.031 176.094 0.020 0.000 1.157 202 V CA 0.767 63.172 62.300 0.175 0.000 1.157 202 V CB -0.305 31.598 31.823 0.134 0.000 0.772 202 V HN 0.402 nan 8.190 nan 0.000 0.498 203 S N 1.437 117.130 115.700 -0.012 0.000 4.069 203 S HA 0.313 4.783 4.470 -0.001 0.000 0.192 203 S C 1.338 175.523 174.600 -0.691 0.000 1.441 203 S CA -0.265 57.648 58.200 -0.478 0.000 0.994 203 S CB -0.362 62.605 63.200 -0.388 0.000 1.456 203 S HN 0.614 nan 8.310 nan 0.000 0.458 204 R N 0.433 120.643 120.500 -0.483 0.000 2.189 204 R HA -0.120 4.219 4.340 -0.001 0.000 0.223 204 R C 1.533 177.686 176.300 -0.246 0.000 1.092 204 R CA 1.234 57.156 56.100 -0.298 0.000 0.989 204 R CB -0.425 29.692 30.300 -0.305 0.000 0.876 204 R HN 0.787 nan 8.270 nan 0.000 0.457 205 Y N -0.121 120.147 120.300 -0.053 0.000 2.509 205 Y HA 0.040 4.589 4.550 -0.001 0.000 0.293 205 Y C 2.047 177.893 175.900 -0.090 0.000 1.133 205 Y CA 0.569 58.632 58.100 -0.061 0.000 1.283 205 Y CB -0.177 38.247 38.460 -0.061 0.000 1.001 205 Y HN -0.141 nan 8.280 nan 0.000 0.555 206 K N -1.084 119.064 120.400 -0.420 0.000 2.325 206 K HA 0.218 4.537 4.320 -0.001 0.000 0.203 206 K C -0.850 175.457 176.600 -0.489 0.000 1.128 206 K CA 0.171 56.210 56.287 -0.414 0.000 0.931 206 K CB 0.402 32.576 32.500 -0.543 0.000 1.125 206 K HN 0.252 nan 8.250 nan 0.000 0.487 207 Y N 1.155 121.373 120.300 -0.137 0.000 2.524 207 Y HA 0.382 4.930 4.550 -0.003 0.000 0.347 207 Y C -2.374 173.521 175.900 -0.009 0.000 1.005 207 Y CA -2.664 55.407 58.100 -0.049 0.000 1.025 207 Y CB 2.044 40.476 38.460 -0.046 0.000 1.275 207 Y HN 0.076 nan 8.280 nan 0.000 0.460 208 P HA 0.238 nan 4.420 nan 0.000 0.277 208 P C -2.798 174.628 177.300 0.211 0.000 1.271 208 P CA -1.867 61.365 63.100 0.221 0.000 0.795 208 P CB 0.402 32.236 31.700 0.224 0.000 1.101 209 P HA 0.045 nan 4.420 nan 0.000 0.267 209 P C -0.577 176.747 177.300 0.040 0.000 1.200 209 P CA 0.272 63.404 63.100 0.053 0.000 0.772 209 P CB 0.189 31.802 31.700 -0.144 0.000 0.855 210 V N -0.840 119.033 119.914 -0.068 0.000 2.876 210 V HA 0.576 4.695 4.120 -0.001 0.000 0.312 210 V C -1.396 174.630 176.094 -0.113 0.000 1.085 210 V CA -1.183 61.107 62.300 -0.016 0.000 0.945 210 V CB 1.813 33.633 31.823 -0.005 0.000 1.017 210 V HN 0.400 nan 8.190 nan 0.000 0.428 211 W N 2.480 123.807 121.300 0.045 0.000 2.342 211 W HA 0.679 5.336 4.660 -0.005 0.000 0.310 211 W C -0.068 176.465 176.519 0.024 0.000 1.128 211 W CA -0.378 56.986 57.345 0.032 0.000 1.322 211 W CB 1.611 31.080 29.460 0.016 0.000 1.251 211 W HN 0.624 nan 8.180 nan 0.000 0.439 212 V N 5.616 125.674 119.914 0.240 0.000 2.513 212 V HA 0.388 4.507 4.120 -0.001 0.000 0.299 212 V C 0.056 176.284 176.094 0.223 0.000 1.035 212 V CA -1.325 61.070 62.300 0.160 0.000 0.889 212 V CB 1.083 32.932 31.823 0.044 0.000 0.988 212 V HN 0.434 nan 8.190 nan 0.000 0.440 213 K N 4.025 124.527 120.400 0.170 0.000 2.489 213 K HA 0.094 4.413 4.320 -0.001 0.000 0.278 213 K C 1.295 178.052 176.600 0.263 0.000 1.000 213 K CA 0.485 56.882 56.287 0.183 0.000 1.012 213 K CB 0.571 33.146 32.500 0.124 0.000 0.903 213 K HN 0.833 nan 8.250 nan 0.000 0.485 214 T N 1.283 116.048 114.554 0.352 0.000 2.699 214 T HA -0.211 4.138 4.350 -0.001 0.000 0.268 214 T C 2.009 176.915 174.700 0.343 0.000 1.036 214 T CA 2.226 64.609 62.100 0.473 0.000 1.147 214 T CB -0.341 68.826 68.868 0.498 0.000 0.862 214 T HN 0.853 nan 8.240 nan 0.000 0.446 215 T N 0.711 115.411 114.554 0.243 0.000 2.788 215 T HA -0.142 4.208 4.350 -0.001 0.000 0.268 215 T C 1.549 176.372 174.700 0.205 0.000 1.044 215 T CA 1.333 63.564 62.100 0.217 0.000 1.139 215 T CB -0.375 68.581 68.868 0.147 0.000 0.867 215 T HN 0.241 nan 8.240 nan 0.000 0.454 216 D N 0.981 121.472 120.400 0.152 0.000 2.123 216 D HA 0.048 4.687 4.640 -0.001 0.000 0.200 216 D C 2.032 178.365 176.300 0.055 0.000 0.976 216 D CA 0.501 54.558 54.000 0.094 0.000 0.831 216 D CB -0.396 40.445 40.800 0.069 0.000 0.974 216 D HN 0.259 nan 8.370 nan 0.000 0.469 217 L N 0.707 121.969 121.223 0.065 0.000 2.056 217 L HA -0.084 4.255 4.340 -0.001 0.000 0.207 217 L C 2.056 178.861 176.870 -0.109 0.000 1.078 217 L CA 1.486 56.292 54.840 -0.056 0.000 0.749 217 L CB -0.680 41.363 42.059 -0.027 0.000 0.901 217 L HN 0.223 nan 8.230 nan 0.000 0.433 218 W N 0.824 122.025 121.300 -0.166 0.000 2.335 218 W HA -0.286 4.373 4.660 -0.002 0.000 0.311 218 W C 2.227 178.680 176.519 -0.110 0.000 1.213 218 W CA 2.006 59.223 57.345 -0.213 0.000 1.274 218 W CB -0.125 29.278 29.460 -0.094 0.000 1.148 218 W HN 0.176 nan 8.180 nan 0.000 0.498 219 K N 0.305 120.664 120.400 -0.067 0.000 2.103 219 K HA -0.096 4.223 4.320 -0.001 0.000 0.207 219 K C 1.414 177.903 176.600 -0.185 0.000 1.048 219 K CA 1.129 57.342 56.287 -0.123 0.000 0.930 219 K CB -0.458 32.058 32.500 0.026 0.000 0.716 219 K HN 0.034 nan 8.250 nan 0.000 0.444 223 T N -2.060 112.382 114.554 -0.187 0.000 2.893 223 T HA 0.509 4.858 4.350 -0.001 0.000 0.291 223 T C -0.110 174.546 174.700 -0.074 0.000 1.028 223 T CA -0.554 61.484 62.100 -0.104 0.000 0.995 223 T CB 2.261 71.082 68.868 -0.080 0.000 1.051 223 T HN -0.133 nan 8.240 nan 0.000 0.470 224 V N 2.622 122.506 119.914 -0.049 0.000 2.432 224 V HA 0.292 4.411 4.120 -0.001 0.000 0.271 224 V C 0.266 176.344 176.094 -0.027 0.000 1.046 224 V CA -0.504 61.776 62.300 -0.034 0.000 0.945 224 V CB 0.942 32.748 31.823 -0.028 0.000 0.992 224 V HN 0.994 nan 8.190 nan 0.000 0.471 225 D N 3.735 124.123 120.400 -0.021 0.000 2.317 225 D HA 0.091 4.730 4.640 -0.001 0.000 0.252 225 D C 1.389 177.681 176.300 -0.013 0.000 1.174 225 D CA 0.284 54.274 54.000 -0.017 0.000 0.866 225 D CB 1.681 42.474 40.800 -0.012 0.000 1.127 225 D HN 0.593 nan 8.370 nan 0.000 0.467 226 S N 2.352 118.045 115.700 -0.012 0.000 2.419 226 S HA -0.150 4.320 4.470 -0.001 0.000 0.233 226 S C 1.942 176.538 174.600 -0.008 0.000 1.016 226 S CA 0.848 59.042 58.200 -0.010 0.000 0.974 226 S CB -0.338 62.858 63.200 -0.008 0.000 0.786 226 S HN 0.365 nan 8.310 nan 0.000 0.492 227 V N 2.777 122.688 119.914 -0.006 0.000 2.307 227 V HA -0.130 3.990 4.120 -0.001 0.000 0.245 227 V C 3.071 179.163 176.094 -0.003 0.000 1.045 227 V CA 2.004 64.302 62.300 -0.003 0.000 1.024 227 V CB -1.104 30.718 31.823 -0.001 0.000 0.651 227 V HN 0.813 nan 8.190 nan 0.000 0.449 228 S N -1.952 113.747 115.700 -0.001 0.000 2.478 228 S HA -0.080 4.389 4.470 -0.001 0.000 0.222 228 S C 1.137 175.728 174.600 -0.016 0.000 1.008 228 S CA 0.233 58.433 58.200 -0.001 0.000 0.928 228 S CB -0.024 63.188 63.200 0.020 0.000 0.781 228 S HN 0.511 nan 8.310 nan 0.000 0.518 229 Q N 0.225 120.015 119.800 -0.017 0.000 2.480 229 Q HA -0.142 4.197 4.340 -0.001 0.000 0.265 229 Q C -0.758 175.217 176.000 -0.042 0.000 1.072 229 Q CA 1.251 57.038 55.803 -0.026 0.000 1.018 229 Q CB -1.889 26.834 28.738 -0.026 0.000 1.433 229 Q HN 0.754 nan 8.270 nan 0.000 0.513 230 K N -0.229 120.148 120.400 -0.038 0.000 2.400 230 K HA 0.545 4.865 4.320 -0.001 0.000 0.246 230 K C 0.354 176.954 176.600 0.001 0.000 0.995 230 K CA -0.279 55.968 56.287 -0.065 0.000 0.840 230 K CB 1.134 33.543 32.500 -0.151 0.000 1.293 230 K HN 0.135 nan 8.250 nan 0.000 0.445 231 T N -0.879 113.687 114.554 0.021 0.000 2.802 231 T HA 0.211 4.560 4.350 -0.001 0.000 0.305 231 T C 0.615 175.371 174.700 0.092 0.000 1.053 231 T CA -0.465 61.652 62.100 0.029 0.000 1.058 231 T CB 0.668 69.525 68.868 -0.017 0.000 0.988 231 T HN 0.414 nan 8.240 nan 0.000 0.539 232 R N 0.369 120.850 120.500 -0.033 0.000 2.811 232 R HA 0.663 5.003 4.340 -0.001 0.000 0.237 232 R C 1.050 177.261 176.300 -0.147 0.000 1.231 232 R CA 0.009 56.060 56.100 -0.082 0.000 1.070 232 R CB -0.347 29.900 30.300 -0.088 0.000 1.126 232 R HN 1.027 nan 8.270 nan 0.000 0.540 233 G N -0.697 108.011 108.800 -0.154 0.000 2.441 233 G HA2 0.211 4.170 3.960 -0.001 0.000 0.222 233 G HA3 0.211 4.170 3.960 -0.001 0.000 0.222 233 G C -1.684 173.215 174.900 -0.002 0.000 1.254 233 G CA -0.604 44.426 45.100 -0.118 0.000 0.959 233 G HN 0.545 nan 8.290 nan 0.000 0.474 234 F N -1.344 118.451 119.950 -0.259 0.000 2.631 234 F HA 0.860 5.386 4.527 -0.001 0.000 0.308 234 F C -0.822 174.789 175.800 -0.315 0.000 1.097 234 F CA -1.453 56.395 58.000 -0.254 0.000 0.952 234 F CB 2.023 40.897 39.000 -0.210 0.000 1.307 234 F HN 0.463 nan 8.300 nan 0.000 0.450 235 V N 2.179 121.974 119.914 -0.198 0.000 2.656 235 V HA 0.440 4.559 4.120 -0.001 0.000 0.307 235 V C -0.893 175.091 176.094 -0.182 0.000 1.051 235 V CA -0.844 61.316 62.300 -0.234 0.000 0.893 235 V CB 1.917 33.667 31.823 -0.122 0.000 0.999 235 V HN 0.718 nan 8.190 nan 0.000 0.426 236 F N 2.997 122.987 119.950 0.066 0.000 2.408 236 F HA 0.661 5.187 4.527 -0.002 0.000 0.344 236 F C 0.112 175.944 175.800 0.055 0.000 1.112 236 F CA -0.731 57.317 58.000 0.080 0.000 1.096 236 F CB 1.753 40.794 39.000 0.070 0.000 1.129 236 F HN 0.170 nan 8.300 nan 0.000 0.486 237 V N 2.553 122.629 119.914 0.269 0.000 2.588 237 V HA 0.688 4.807 4.120 -0.001 0.000 0.304 237 V C -0.576 175.621 176.094 0.172 0.000 1.042 237 V CA -0.632 61.778 62.300 0.184 0.000 0.877 237 V CB 1.641 33.559 31.823 0.158 0.000 0.996 237 V HN 0.858 nan 8.190 nan 0.000 0.425 238 S N 3.391 119.164 115.700 0.121 0.000 2.625 238 S HA 0.646 5.115 4.470 -0.001 0.000 0.271 238 S C -0.851 173.796 174.600 0.079 0.000 1.161 238 S CA -1.157 57.096 58.200 0.088 0.000 0.820 238 S CB 1.976 65.200 63.200 0.039 0.000 1.137 238 S HN 0.495 nan 8.310 nan 0.000 0.470 239 K N 0.000 120.441 120.400 0.068 0.000 2.780 239 K HA 0.000 4.319 4.320 -0.001 0.000 0.191 239 K CA 0.000 56.324 56.287 0.062 0.000 0.838 239 K CB 0.000 32.536 32.500 0.061 0.000 1.064 239 K HN 0.000 nan 8.250 nan 0.000 0.543