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 2a0l_1_B DATA FIRST_RESID 24 DATA SEQUENCE HPLVELGVSY AALLSVIVVV VEYTMQLSGE YLVRLYLVDL ILVIILWADY DATA SEQUENCE AYRAYKSGDP AGYVKKTLYE IPALVPAGLL ALIEGHLAGL GLFRLVRLLR DATA SEQUENCE FLRILLIISR GSKFLSAIAD AADKIRFYHL FGAVMLTVLY GAFAIYIVEY DATA SEQUENCE PDPNSSIKSV FDALWWAVVT ATTVGYGDVV PATPIGKVIG IAVMLTGISA DATA SEQUENCE LTLLIGTVSN MFQK 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 24 H HA 0.000 nan 4.556 nan 0.000 0.296 24 H C 0.000 175.330 175.328 0.003 0.000 0.993 24 H CA 0.000 56.049 56.048 0.002 0.000 1.023 24 H CB 0.000 29.763 29.762 0.002 0.000 1.292 25 P HA -0.052 nan 4.420 nan 0.000 0.216 25 P C 1.828 179.155 177.300 0.044 0.000 1.150 25 P CA 0.894 64.029 63.100 0.058 0.000 0.837 25 P CB 0.018 31.738 31.700 0.034 0.000 0.786 26 L N -1.083 120.159 121.223 0.032 0.000 2.129 26 L HA -0.169 4.170 4.340 -0.003 0.000 0.212 26 L C 2.215 179.106 176.870 0.036 0.000 1.087 26 L CA 1.081 55.935 54.840 0.024 0.000 0.757 26 L CB -1.094 40.970 42.059 0.009 0.000 0.896 26 L HN -0.122 nan 8.230 nan 0.000 0.434 27 V N -0.022 119.923 119.914 0.050 0.000 2.568 27 V HA -0.261 3.857 4.120 -0.003 0.000 0.253 27 V C 2.322 178.443 176.094 0.044 0.000 1.072 27 V CA 1.780 64.110 62.300 0.051 0.000 1.084 27 V CB -0.552 31.308 31.823 0.061 0.000 0.676 27 V HN 0.533 nan 8.190 nan 0.000 0.469 28 E N -0.130 120.094 120.200 0.041 0.000 2.046 28 E HA -0.176 4.172 4.350 -0.003 0.000 0.190 28 E C 2.136 178.760 176.600 0.039 0.000 0.982 28 E CA 1.082 57.503 56.400 0.035 0.000 0.800 28 E CB -0.221 29.497 29.700 0.030 0.000 0.756 28 E HN 0.425 nan 8.360 nan 0.000 0.449 29 L N 1.030 122.276 121.223 0.039 0.000 2.056 29 L HA -0.001 4.337 4.340 -0.003 0.000 0.207 29 L C 2.207 179.115 176.870 0.064 0.000 1.078 29 L CA 2.099 56.966 54.840 0.044 0.000 0.749 29 L CB -0.746 41.331 42.059 0.031 0.000 0.901 29 L HN 0.122 nan 8.230 nan 0.000 0.433 30 G N -1.438 107.396 108.800 0.056 0.000 2.422 30 G HA2 -0.146 3.813 3.960 -0.003 0.000 0.218 30 G HA3 -0.146 3.813 3.960 -0.003 0.000 0.218 30 G C 1.461 176.429 174.900 0.113 0.000 1.140 30 G CA 0.895 46.037 45.100 0.070 0.000 0.775 30 G HN 0.317 nan 8.290 nan 0.000 0.545 31 V N 1.851 121.814 119.914 0.082 0.000 2.719 31 V HA -0.142 3.976 4.120 -0.003 0.000 0.252 31 V C 3.168 179.305 176.094 0.071 0.000 1.065 31 V CA 1.974 64.319 62.300 0.074 0.000 1.086 31 V CB -0.031 31.819 31.823 0.046 0.000 0.700 31 V HN 0.598 nan 8.190 nan 0.000 0.467 32 S N -0.178 115.566 115.700 0.074 0.000 2.399 32 S HA -0.295 4.174 4.470 -0.003 0.000 0.231 32 S C 1.997 176.632 174.600 0.058 0.000 1.022 32 S CA 1.709 59.941 58.200 0.053 0.000 0.983 32 S CB -0.761 62.471 63.200 0.054 0.000 0.803 32 S HN 0.650 nan 8.310 nan 0.000 0.480 33 Y N 2.675 122.978 120.300 0.005 0.000 2.242 33 Y HA 0.099 4.647 4.550 -0.002 0.000 0.291 33 Y C 2.609 178.513 175.900 0.006 0.000 1.137 33 Y CA 0.723 58.826 58.100 0.006 0.000 1.181 33 Y CB -0.946 37.518 38.460 0.006 0.000 0.989 33 Y HN 0.330 nan 8.280 nan 0.000 0.527 34 A N 0.795 123.651 122.820 0.061 0.000 1.917 34 A HA -0.256 4.062 4.320 -0.003 0.000 0.219 34 A C 2.452 179.971 177.584 -0.109 0.000 1.182 34 A CA 2.238 54.274 52.037 -0.001 0.000 0.633 34 A CB -1.586 17.445 19.000 0.052 0.000 0.819 34 A HN 0.642 nan 8.150 nan 0.000 0.448 35 A N -0.232 122.530 122.820 -0.097 0.000 1.865 35 A HA -0.109 4.209 4.320 -0.003 0.000 0.217 35 A C 2.198 179.693 177.584 -0.148 0.000 1.191 35 A CA 1.662 53.642 52.037 -0.095 0.000 0.623 35 A CB -0.704 18.257 19.000 -0.065 0.000 0.826 35 A HN 0.507 nan 8.150 nan 0.000 0.444 36 L N -0.887 120.194 121.223 -0.236 0.000 2.017 36 L HA -0.159 4.179 4.340 -0.003 0.000 0.208 36 L C 2.590 179.293 176.870 -0.277 0.000 1.073 36 L CA 1.437 56.120 54.840 -0.261 0.000 0.745 36 L CB -0.549 41.299 42.059 -0.352 0.000 0.894 36 L HN 0.494 nan 8.230 nan 0.000 0.432 37 L N -0.965 120.005 121.223 -0.421 0.000 2.353 37 L HA -0.172 4.167 4.340 -0.003 0.000 0.220 37 L C 2.382 179.183 176.870 -0.114 0.000 1.133 37 L CA 0.847 55.528 54.840 -0.265 0.000 0.798 37 L CB 0.023 41.935 42.059 -0.246 0.000 0.922 37 L HN 0.235 nan 8.230 nan 0.000 0.445 38 S N -1.089 114.546 115.700 -0.109 0.000 2.388 38 S HA -0.092 4.376 4.470 -0.003 0.000 0.223 38 S C 1.863 176.436 174.600 -0.046 0.000 1.034 38 S CA 0.986 59.151 58.200 -0.057 0.000 0.963 38 S CB 0.001 63.170 63.200 -0.050 0.000 0.827 38 S HN 0.289 nan 8.310 nan 0.000 0.481 39 V N 2.945 122.824 119.914 -0.058 0.000 2.282 39 V HA -0.229 3.890 4.120 -0.003 0.000 0.249 39 V C 2.084 178.164 176.094 -0.024 0.000 1.057 39 V CA 1.707 63.980 62.300 -0.044 0.000 1.032 39 V CB -0.860 30.932 31.823 -0.052 0.000 0.645 39 V HN 0.464 nan 8.190 nan 0.000 0.447 40 I N 0.018 120.574 120.570 -0.024 0.000 2.236 40 I HA -0.263 3.905 4.170 -0.003 0.000 0.249 40 I C 2.343 178.468 176.117 0.015 0.000 1.102 40 I CA 1.410 62.712 61.300 0.002 0.000 1.365 40 I CB -0.640 37.361 38.000 0.002 0.000 1.051 40 I HN 0.189 nan 8.210 nan 0.000 0.420 41 V N 0.536 120.453 119.914 0.005 0.000 2.469 41 V HA -0.234 3.884 4.120 -0.003 0.000 0.251 41 V C 2.312 178.420 176.094 0.024 0.000 1.064 41 V CA 1.691 63.999 62.300 0.013 0.000 1.066 41 V CB -0.646 31.180 31.823 0.006 0.000 0.667 41 V HN 0.302 nan 8.190 nan 0.000 0.461 42 V N -0.923 119.003 119.914 0.019 0.000 2.374 42 V HA -0.090 4.028 4.120 -0.003 0.000 0.241 42 V C 2.364 178.498 176.094 0.066 0.000 1.034 42 V CA 1.264 63.583 62.300 0.032 0.000 1.037 42 V CB -0.406 31.416 31.823 -0.001 0.000 0.682 42 V HN 0.352 nan 8.190 nan 0.000 0.463 43 V N 0.507 120.449 119.914 0.048 0.000 2.439 43 V HA -0.261 3.857 4.120 -0.003 0.000 0.253 43 V C 2.373 178.542 176.094 0.126 0.000 1.074 43 V CA 2.152 64.501 62.300 0.082 0.000 1.076 43 V CB -0.729 31.130 31.823 0.059 0.000 0.664 43 V HN 0.435 nan 8.190 nan 0.000 0.461 44 V N -0.554 119.413 119.914 0.089 0.000 2.599 44 V HA -0.100 4.018 4.120 -0.003 0.000 0.245 44 V C 2.438 178.574 176.094 0.069 0.000 1.046 44 V CA 1.599 63.945 62.300 0.077 0.000 1.065 44 V CB -0.314 31.541 31.823 0.053 0.000 0.703 44 V HN 0.564 nan 8.190 nan 0.000 0.464 45 E N 0.238 120.480 120.200 0.071 0.000 2.077 45 E HA -0.268 4.080 4.350 -0.003 0.000 0.193 45 E C 2.054 178.700 176.600 0.077 0.000 0.989 45 E CA 1.692 58.127 56.400 0.059 0.000 0.800 45 E CB -0.493 29.241 29.700 0.056 0.000 0.746 45 E HN 0.631 nan 8.360 nan 0.000 0.452 46 Y N 0.828 121.114 120.300 -0.025 0.000 2.224 46 Y HA -0.170 4.378 4.550 -0.003 0.000 0.289 46 Y C 2.176 178.037 175.900 -0.065 0.000 1.146 46 Y CA 2.135 60.207 58.100 -0.046 0.000 1.182 46 Y CB -0.629 37.805 38.460 -0.044 0.000 0.983 46 Y HN 0.049 nan 8.280 nan 0.000 0.524 47 T N 1.309 115.858 114.554 -0.008 0.000 2.822 47 T HA -0.245 4.104 4.350 -0.003 0.000 0.270 47 T C 1.977 176.607 174.700 -0.118 0.000 1.064 47 T CA 1.489 63.549 62.100 -0.066 0.000 1.131 47 T CB -0.300 68.606 68.868 0.064 0.000 0.858 47 T HN 0.389 nan 8.240 nan 0.000 0.483 48 M N 1.368 120.906 119.600 -0.103 0.000 2.098 48 M HA -0.013 4.465 4.480 -0.003 0.000 0.262 48 M C 1.830 178.028 176.300 -0.171 0.000 1.072 48 M CA 1.642 56.884 55.300 -0.097 0.000 1.133 48 M CB -0.811 31.755 32.600 -0.057 0.000 1.344 48 M HN 0.183 nan 8.290 nan 0.000 0.414 49 Q N 0.341 120.001 119.800 -0.234 0.000 2.591 49 Q HA -0.042 4.296 4.340 -0.003 0.000 0.219 49 Q C 1.382 177.141 176.000 -0.402 0.000 0.981 49 Q CA 0.495 56.127 55.803 -0.285 0.000 0.945 49 Q CB -0.087 28.493 28.738 -0.264 0.000 0.985 49 Q HN 0.571 nan 8.270 nan 0.000 0.542 50 L N -2.046 118.918 121.223 -0.430 0.000 2.817 50 L HA 0.166 4.505 4.340 -0.003 0.000 0.248 50 L C 1.516 178.286 176.870 -0.168 0.000 1.133 50 L CA 0.112 54.673 54.840 -0.466 0.000 0.935 50 L CB 0.573 42.093 42.059 -0.898 0.000 1.266 50 L HN -0.055 nan 8.230 nan 0.000 0.535 51 S N -0.478 115.159 115.700 -0.106 0.000 2.666 51 S HA 0.191 4.659 4.470 -0.003 0.000 0.239 51 S C 1.411 175.951 174.600 -0.101 0.000 1.031 51 S CA 0.332 58.509 58.200 -0.037 0.000 1.015 51 S CB 0.488 63.689 63.200 0.002 0.000 0.981 51 S HN 0.358 nan 8.310 nan 0.000 0.547 52 G N 0.927 109.638 108.800 -0.148 0.000 3.371 52 G HA2 0.194 4.153 3.960 -0.003 0.000 0.248 52 G HA3 0.194 4.153 3.960 -0.003 0.000 0.248 52 G C -0.086 174.641 174.900 -0.288 0.000 1.161 52 G CA -0.141 44.861 45.100 -0.164 0.000 0.796 52 G HN 0.298 nan 8.290 nan 0.000 0.539 53 E N 1.407 121.418 120.200 -0.315 0.000 2.014 53 E HA 0.146 4.495 4.350 -0.003 0.000 0.275 53 E C 0.571 176.933 176.600 -0.398 0.000 0.997 53 E CA -0.857 55.237 56.400 -0.510 0.000 0.804 53 E CB 0.523 30.018 29.700 -0.342 0.000 1.090 53 E HN 0.544 nan 8.360 nan 0.000 0.401 54 Y N 1.292 121.559 120.300 -0.056 0.000 2.639 54 Y HA -0.213 4.336 4.550 -0.002 0.000 0.289 54 Y C 1.187 177.027 175.900 -0.099 0.000 1.155 54 Y CA 0.445 58.519 58.100 -0.044 0.000 1.379 54 Y CB -1.023 37.419 38.460 -0.030 0.000 0.967 54 Y HN 0.292 nan 8.280 nan 0.000 0.569 55 L N -0.771 120.459 121.223 0.011 0.000 2.157 55 L HA -0.015 4.324 4.340 -0.003 0.000 0.201 55 L C 2.327 179.048 176.870 -0.250 0.000 1.221 55 L CA 0.328 55.047 54.840 -0.200 0.000 0.915 55 L CB -1.146 40.786 42.059 -0.211 0.000 1.013 55 L HN -0.078 nan 8.230 nan 0.000 0.522 56 V N 0.513 120.322 119.914 -0.174 0.000 2.353 56 V HA -0.395 3.724 4.120 -0.003 0.000 0.260 56 V C 2.707 178.802 176.094 0.003 0.000 1.091 56 V CA 2.342 64.619 62.300 -0.038 0.000 1.088 56 V CB -0.981 30.833 31.823 -0.015 0.000 0.672 56 V HN 0.497 nan 8.190 nan 0.000 0.455 57 R N -0.394 120.085 120.500 -0.035 0.000 2.070 57 R HA -0.097 4.242 4.340 -0.003 0.000 0.232 57 R C 2.204 178.528 176.300 0.039 0.000 1.138 57 R CA 1.768 57.849 56.100 -0.032 0.000 0.936 57 R CB -0.295 29.967 30.300 -0.064 0.000 0.839 57 R HN 0.491 nan 8.270 nan 0.000 0.429 58 L N 0.445 121.717 121.223 0.081 0.000 2.622 58 L HA -0.056 4.282 4.340 -0.003 0.000 0.233 58 L C 0.998 178.052 176.870 0.307 0.000 1.156 58 L CA 0.507 55.453 54.840 0.177 0.000 0.866 58 L CB 0.052 42.208 42.059 0.161 0.000 0.980 58 L HN 0.387 nan 8.230 nan 0.000 0.448 59 Y N -2.629 117.691 120.300 0.033 0.000 2.558 59 Y HA -0.090 4.458 4.550 -0.003 0.000 0.273 59 Y C 2.025 177.926 175.900 0.001 0.000 1.100 59 Y CA -0.279 57.831 58.100 0.017 0.000 1.276 59 Y CB 0.649 39.118 38.460 0.017 0.000 1.196 59 Y HN 0.133 nan 8.280 nan 0.000 0.527 60 L N 0.391 121.701 121.223 0.146 0.000 2.156 60 L HA -0.105 4.234 4.340 -0.003 0.000 0.208 60 L C 2.217 179.116 176.870 0.048 0.000 1.095 60 L CA 1.236 56.106 54.840 0.051 0.000 0.770 60 L CB -0.689 41.363 42.059 -0.011 0.000 0.914 60 L HN 0.122 nan 8.230 nan 0.000 0.439 61 V N -3.217 116.743 119.914 0.077 0.000 2.295 61 V HA -0.204 3.914 4.120 -0.003 0.000 0.246 61 V C 2.192 178.293 176.094 0.011 0.000 1.049 61 V CA 2.084 64.432 62.300 0.079 0.000 1.024 61 V CB -1.139 30.762 31.823 0.129 0.000 0.648 61 V HN 0.470 nan 8.190 nan 0.000 0.447 62 D N -0.421 119.987 120.400 0.013 0.000 2.363 62 D HA 0.004 4.642 4.640 -0.003 0.000 0.226 62 D C 1.695 177.961 176.300 -0.057 0.000 1.020 62 D CA 0.745 54.713 54.000 -0.052 0.000 0.892 62 D CB 0.519 41.297 40.800 -0.037 0.000 0.900 62 D HN 0.592 nan 8.370 nan 0.000 0.531 63 L N -0.577 120.633 121.223 -0.022 0.000 2.515 63 L HA 0.221 4.559 4.340 -0.003 0.000 0.223 63 L C 1.935 178.824 176.870 0.031 0.000 1.079 63 L CA 0.158 54.997 54.840 -0.002 0.000 0.857 63 L CB 0.241 42.291 42.059 -0.013 0.000 1.050 63 L HN -0.141 nan 8.230 nan 0.000 0.476 64 I N -0.428 120.157 120.570 0.026 0.000 2.585 64 I HA -0.170 3.998 4.170 -0.003 0.000 0.254 64 I C 2.010 178.147 176.117 0.033 0.000 1.129 64 I CA 0.735 62.069 61.300 0.056 0.000 1.455 64 I CB 0.026 38.088 38.000 0.103 0.000 1.111 64 I HN 0.204 nan 8.210 nan 0.000 0.433 65 L N -0.062 121.124 121.223 -0.062 0.000 2.201 65 L HA -0.150 4.188 4.340 -0.003 0.000 0.212 65 L C 2.521 179.341 176.870 -0.082 0.000 1.105 65 L CA 0.762 55.494 54.840 -0.181 0.000 0.775 65 L CB -0.494 41.306 42.059 -0.432 0.000 0.913 65 L HN 0.181 nan 8.230 nan 0.000 0.440 66 V N 0.022 119.930 119.914 -0.011 0.000 2.725 66 V HA -0.093 4.025 4.120 -0.003 0.000 0.247 66 V C 2.197 178.431 176.094 0.235 0.000 1.058 66 V CA 0.981 63.309 62.300 0.047 0.000 1.080 66 V CB 0.140 31.990 31.823 0.044 0.000 0.713 66 V HN 0.272 nan 8.190 nan 0.000 0.465 67 I N 0.329 121.076 120.570 0.294 0.000 2.423 67 I HA -0.206 3.962 4.170 -0.003 0.000 0.254 67 I C 2.233 178.507 176.117 0.262 0.000 1.151 67 I CA 1.196 62.710 61.300 0.356 0.000 1.421 67 I CB -0.329 37.761 38.000 0.150 0.000 1.079 67 I HN 0.284 nan 8.210 nan 0.000 0.431 68 I N 0.595 121.264 120.570 0.165 0.000 2.394 68 I HA -0.212 3.956 4.170 -0.003 0.000 0.251 68 I C 2.371 178.570 176.117 0.137 0.000 1.136 68 I CA 1.629 63.002 61.300 0.120 0.000 1.425 68 I CB -0.873 37.184 38.000 0.096 0.000 1.079 68 I HN 0.271 nan 8.210 nan 0.000 0.425 69 L N -1.971 119.355 121.223 0.172 0.000 2.313 69 L HA -0.093 4.245 4.340 -0.003 0.000 0.214 69 L C 2.235 179.207 176.870 0.169 0.000 1.119 69 L CA 0.682 55.672 54.840 0.250 0.000 0.809 69 L CB -0.650 41.502 42.059 0.154 0.000 0.933 69 L HN 0.228 nan 8.230 nan 0.000 0.449 70 W N 0.463 121.823 121.300 0.100 0.000 2.538 70 W HA -0.089 4.570 4.660 -0.002 0.000 0.254 70 W C 1.964 178.527 176.519 0.074 0.000 1.249 70 W CA 0.850 58.239 57.345 0.073 0.000 1.253 70 W CB 0.173 29.654 29.460 0.035 0.000 1.130 70 W HN 0.122 nan 8.180 nan 0.000 0.618 71 A N -2.167 120.796 122.820 0.237 0.000 2.600 71 A HA 0.071 4.389 4.320 -0.003 0.000 0.252 71 A C 1.361 178.956 177.584 0.018 0.000 1.200 71 A CA 0.058 52.159 52.037 0.107 0.000 0.981 71 A CB 0.015 18.984 19.000 -0.053 0.000 1.207 71 A HN -0.000 nan 8.150 nan 0.000 0.577 72 D N -0.801 119.590 120.400 -0.014 0.000 2.144 72 D HA -0.012 4.627 4.640 -0.003 0.000 0.207 72 D C 1.038 177.088 176.300 -0.417 0.000 0.970 72 D CA 1.536 55.366 54.000 -0.285 0.000 0.853 72 D CB 0.093 40.615 40.800 -0.464 0.000 1.007 72 D HN 0.505 nan 8.370 nan 0.000 0.469 73 Y N -0.148 120.178 120.300 0.043 0.000 2.507 73 Y HA 0.419 4.968 4.550 -0.002 0.000 0.263 73 Y C 1.604 177.528 175.900 0.039 0.000 1.093 73 Y CA 0.077 58.195 58.100 0.030 0.000 1.285 73 Y CB 0.111 38.556 38.460 -0.025 0.000 1.115 73 Y HN -0.106 nan 8.280 nan 0.000 0.533 74 A N -1.248 121.684 122.820 0.187 0.000 2.532 74 A HA 0.149 4.468 4.320 -0.003 0.000 0.273 74 A C 0.119 177.816 177.584 0.188 0.000 1.342 74 A CA 0.051 52.178 52.037 0.150 0.000 0.929 74 A CB -0.996 18.090 19.000 0.144 0.000 1.051 74 A HN 0.509 nan 8.150 nan 0.000 0.521 75 Y N 0.167 120.477 120.300 0.016 0.000 2.706 75 Y HA 0.374 4.922 4.550 -0.003 0.000 0.255 75 Y C 0.464 176.336 175.900 -0.047 0.000 1.163 75 Y CA -0.844 57.242 58.100 -0.024 0.000 1.174 75 Y CB -0.018 38.431 38.460 -0.019 0.000 1.200 75 Y HN 0.273 nan 8.280 nan 0.000 0.544 76 R N 1.003 121.451 120.500 -0.087 0.000 2.679 76 R HA 0.503 4.842 4.340 -0.003 0.000 0.269 76 R C 0.774 176.925 176.300 -0.248 0.000 1.076 76 R CA 0.189 56.225 56.100 -0.106 0.000 1.160 76 R CB 0.377 30.676 30.300 -0.001 0.000 1.054 76 R HN 0.325 nan 8.270 nan 0.000 0.507 77 A N 1.523 124.232 122.820 -0.186 0.000 2.599 77 A HA -0.139 4.180 4.320 -0.003 0.000 0.240 77 A C -0.437 177.050 177.584 -0.162 0.000 1.109 77 A CA 0.345 52.283 52.037 -0.165 0.000 0.798 77 A CB -0.208 18.781 19.000 -0.019 0.000 1.050 77 A HN 0.741 nan 8.150 nan 0.000 0.518 78 Y N 0.182 120.435 120.300 -0.077 0.000 2.937 78 Y HA 0.190 4.739 4.550 -0.002 0.000 0.364 78 Y C 1.177 177.062 175.900 -0.024 0.000 1.164 78 Y CA 0.907 58.980 58.100 -0.046 0.000 2.025 78 Y CB -0.332 38.104 38.460 -0.039 0.000 2.155 78 Y HN 0.643 nan 8.280 nan 0.000 0.409 79 K N -1.480 118.959 120.400 0.064 0.000 2.600 79 K HA 0.040 4.358 4.320 -0.003 0.000 0.210 79 K C 1.328 177.947 176.600 0.031 0.000 1.650 79 K CA 0.747 57.062 56.287 0.047 0.000 1.024 79 K CB 0.612 33.130 32.500 0.030 0.000 1.370 79 K HN 0.299 nan 8.250 nan 0.000 0.619 80 S N -1.003 114.712 115.700 0.024 0.000 2.559 80 S HA 0.103 4.571 4.470 -0.003 0.000 0.226 80 S C 1.467 176.102 174.600 0.059 0.000 1.030 80 S CA 0.230 58.471 58.200 0.070 0.000 0.956 80 S CB 0.881 64.128 63.200 0.079 0.000 0.900 80 S HN 0.181 nan 8.310 nan 0.000 0.510 81 G N 0.520 109.322 108.800 0.003 0.000 3.284 81 G HA2 0.269 4.228 3.960 -0.003 0.000 0.236 81 G HA3 0.269 4.228 3.960 -0.003 0.000 0.236 81 G C 0.393 175.316 174.900 0.039 0.000 1.158 81 G CA 0.068 45.161 45.100 -0.011 0.000 0.774 81 G HN 0.423 nan 8.290 nan 0.000 0.545 82 D N -0.027 120.407 120.400 0.058 0.000 2.461 82 D HA 0.096 4.734 4.640 -0.003 0.000 0.266 82 D C -1.672 174.666 176.300 0.063 0.000 1.085 82 D CA 0.222 54.261 54.000 0.065 0.000 0.887 82 D CB 0.124 40.965 40.800 0.069 0.000 1.309 82 D HN 0.236 nan 8.370 nan 0.000 0.498 83 P HA 0.331 nan 4.420 nan 0.000 0.266 83 P C 0.523 177.881 177.300 0.097 0.000 1.586 83 P CA 0.089 63.242 63.100 0.087 0.000 1.088 83 P CB 1.370 33.133 31.700 0.104 0.000 1.584 84 A N 4.118 126.979 122.820 0.069 0.000 1.908 84 A HA -0.126 4.193 4.320 -0.003 0.000 0.218 84 A C 2.295 179.911 177.584 0.053 0.000 1.181 84 A CA 2.021 54.090 52.037 0.053 0.000 0.627 84 A CB -1.573 17.452 19.000 0.041 0.000 0.818 84 A HN 0.496 nan 8.150 nan 0.000 0.445 85 G N -2.256 106.586 108.800 0.069 0.000 2.475 85 G HA2 -0.195 3.764 3.960 -0.003 0.000 0.220 85 G HA3 -0.195 3.764 3.960 -0.003 0.000 0.220 85 G C 0.669 175.632 174.900 0.105 0.000 1.125 85 G CA 1.146 46.291 45.100 0.075 0.000 0.755 85 G HN 0.546 nan 8.290 nan 0.000 0.565 86 Y N 0.140 120.446 120.300 0.009 0.000 2.841 86 Y HA 0.513 5.061 4.550 -0.002 0.000 0.329 86 Y C 0.377 176.281 175.900 0.007 0.000 1.062 86 Y CA -0.696 57.409 58.100 0.008 0.000 1.281 86 Y CB 0.770 39.235 38.460 0.009 0.000 1.147 86 Y HN -0.111 nan 8.280 nan 0.000 0.521 87 V N 2.820 122.539 119.914 -0.325 0.000 3.520 87 V HA -0.117 4.002 4.120 -0.003 0.000 0.221 87 V C 1.306 177.267 176.094 -0.222 0.000 1.677 87 V CA 0.196 62.337 62.300 -0.266 0.000 0.904 87 V CB -0.007 31.757 31.823 -0.099 0.000 0.955 87 V HN 0.323 nan 8.190 nan 0.000 0.469 88 K N 0.735 121.051 120.400 -0.139 0.000 2.167 88 K HA 0.020 4.339 4.320 -0.003 0.000 0.203 88 K C 1.802 178.339 176.600 -0.106 0.000 1.052 88 K CA 1.155 57.385 56.287 -0.094 0.000 0.956 88 K CB -0.057 32.418 32.500 -0.042 0.000 0.735 88 K HN 0.243 nan 8.250 nan 0.000 0.451 89 K N 0.370 120.689 120.400 -0.136 0.000 2.089 89 K HA -0.082 4.237 4.320 -0.003 0.000 0.210 89 K C 0.120 176.640 176.600 -0.133 0.000 1.048 89 K CA 1.483 57.711 56.287 -0.099 0.000 0.926 89 K CB -0.214 32.246 32.500 -0.066 0.000 0.714 89 K HN -0.016 nan 8.250 nan 0.000 0.448 90 T N 1.765 116.167 114.554 -0.253 0.000 4.098 90 T HA 0.165 4.514 4.350 -0.003 0.000 0.291 90 T C 0.735 175.377 174.700 -0.096 0.000 1.440 90 T CA -0.145 61.852 62.100 -0.171 0.000 1.164 90 T CB -0.144 68.574 68.868 -0.249 0.000 1.313 90 T HN 0.111 nan 8.240 nan 0.000 0.951 91 L N 0.472 121.669 121.223 -0.043 0.000 2.642 91 L HA -0.030 4.309 4.340 -0.003 0.000 0.236 91 L C 1.742 178.612 176.870 0.000 0.000 1.169 91 L CA 0.911 55.734 54.840 -0.028 0.000 0.851 91 L CB -0.486 41.570 42.059 -0.005 0.000 0.968 91 L HN 0.530 nan 8.230 nan 0.000 0.453 92 Y N -0.023 120.211 120.300 -0.110 0.000 2.503 92 Y HA -0.018 4.530 4.550 -0.004 0.000 0.278 92 Y C 2.237 178.049 175.900 -0.146 0.000 1.111 92 Y CA 0.801 58.836 58.100 -0.109 0.000 1.270 92 Y CB 0.379 38.782 38.460 -0.094 0.000 1.063 92 Y HN 0.168 nan 8.280 nan 0.000 0.548 93 E N -0.330 119.796 120.200 -0.123 0.000 2.201 93 E HA -0.016 4.332 4.350 -0.003 0.000 0.193 93 E C 2.047 178.490 176.600 -0.262 0.000 0.957 93 E CA 0.695 56.955 56.400 -0.235 0.000 0.858 93 E CB 0.098 29.652 29.700 -0.243 0.000 0.816 93 E HN 0.407 nan 8.360 nan 0.000 0.475 94 I N 2.691 123.135 120.570 -0.210 0.000 2.113 94 I HA -0.281 3.888 4.170 -0.003 0.000 0.242 94 I C -0.477 175.523 176.117 -0.195 0.000 1.057 94 I CA 1.471 62.655 61.300 -0.192 0.000 1.314 94 I CB -1.664 36.257 38.000 -0.133 0.000 1.022 94 I HN 0.152 nan 8.210 nan 0.000 0.408 95 P HA -0.180 nan 4.420 nan 0.000 0.218 95 P C 1.336 178.510 177.300 -0.210 0.000 1.148 95 P CA 2.143 65.133 63.100 -0.184 0.000 0.822 95 P CB 0.048 31.626 31.700 -0.203 0.000 0.784 96 A N 0.645 123.306 122.820 -0.264 0.000 1.840 96 A HA -0.034 4.285 4.320 -0.003 0.000 0.214 96 A C 2.133 179.551 177.584 -0.276 0.000 1.198 96 A CA 0.735 52.612 52.037 -0.266 0.000 0.608 96 A CB -1.517 17.301 19.000 -0.304 0.000 0.839 96 A HN 0.141 nan 8.150 nan 0.000 0.443 97 L N 1.061 122.064 121.223 -0.367 0.000 2.869 97 L HA -0.028 4.311 4.340 -0.003 0.000 0.259 97 L C 1.102 177.701 176.870 -0.453 0.000 1.162 97 L CA -0.283 54.215 54.840 -0.571 0.000 0.975 97 L CB -0.243 41.363 42.059 -0.755 0.000 1.217 97 L HN 0.268 nan 8.230 nan 0.000 0.418 98 V N 0.001 119.810 119.914 -0.175 0.000 2.607 98 V HA 0.183 4.301 4.120 -0.003 0.000 0.228 98 V C -0.943 175.234 176.094 0.138 0.000 1.106 98 V CA 0.771 63.077 62.300 0.010 0.000 1.141 98 V CB -0.652 31.152 31.823 -0.032 0.000 0.808 98 V HN 0.426 nan 8.190 nan 0.000 0.501 99 P HA 0.570 nan 4.420 nan 0.000 0.507 99 P C -0.076 177.204 177.300 -0.032 0.000 0.789 99 P CA 1.891 65.021 63.100 0.049 0.000 2.370 99 P CB 2.479 34.175 31.700 -0.006 0.000 1.149 100 A N -1.348 121.396 122.820 -0.127 0.000 3.554 100 A HA 0.372 4.691 4.320 -0.003 0.000 0.158 100 A C 1.442 178.780 177.584 -0.409 0.000 1.302 100 A CA 1.002 52.908 52.037 -0.218 0.000 1.209 100 A CB -1.582 17.301 19.000 -0.195 0.000 0.874 100 A HN 0.469 nan 8.150 nan 0.000 0.414 101 G N -0.408 108.078 108.800 -0.524 0.000 2.945 101 G HA2 0.394 4.352 3.960 -0.003 0.000 0.225 101 G HA3 0.394 4.352 3.960 -0.003 0.000 0.225 101 G C 1.022 175.763 174.900 -0.265 0.000 1.046 101 G CA 0.789 45.454 45.100 -0.725 0.000 0.842 101 G HN 0.810 nan 8.290 nan 0.000 0.543 102 L N 1.030 122.155 121.223 -0.164 0.000 2.633 102 L HA 0.331 4.670 4.340 -0.003 0.000 0.235 102 L C 2.003 178.848 176.870 -0.042 0.000 1.163 102 L CA 0.438 55.237 54.840 -0.067 0.000 0.859 102 L CB 0.078 42.112 42.059 -0.042 0.000 0.973 102 L HN 0.297 nan 8.230 nan 0.000 0.451 103 L N -1.875 119.309 121.223 -0.065 0.000 2.388 103 L HA 0.229 4.568 4.340 -0.003 0.000 0.209 103 L C 2.289 179.157 176.870 -0.003 0.000 1.061 103 L CA 1.004 55.825 54.840 -0.031 0.000 0.834 103 L CB -0.072 41.957 42.059 -0.050 0.000 1.029 103 L HN 0.150 nan 8.230 nan 0.000 0.473 104 A N 0.190 123.003 122.820 -0.011 0.000 2.021 104 A HA -0.059 4.260 4.320 -0.003 0.000 0.216 104 A C 2.061 179.696 177.584 0.085 0.000 1.163 104 A CA 1.059 53.133 52.037 0.062 0.000 0.676 104 A CB -0.585 18.494 19.000 0.131 0.000 0.818 104 A HN 0.529 nan 8.150 nan 0.000 0.453 105 L N -0.030 121.227 121.223 0.057 0.000 2.042 105 L HA -0.156 4.182 4.340 -0.003 0.000 0.210 105 L C 2.022 178.933 176.870 0.069 0.000 1.076 105 L CA 2.095 56.975 54.840 0.067 0.000 0.749 105 L CB -0.674 41.404 42.059 0.032 0.000 0.893 105 L HN 0.364 nan 8.230 nan 0.000 0.432 106 I N -0.148 120.455 120.570 0.056 0.000 2.226 106 I HA -0.263 3.905 4.170 -0.003 0.000 0.245 106 I C 2.632 178.805 176.117 0.093 0.000 1.100 106 I CA 1.659 63.002 61.300 0.073 0.000 1.374 106 I CB -0.640 37.392 38.000 0.053 0.000 1.057 106 I HN 0.461 nan 8.210 nan 0.000 0.413 107 E N 1.141 121.390 120.200 0.081 0.000 2.233 107 E HA -0.229 4.119 4.350 -0.003 0.000 0.199 107 E C 2.201 178.856 176.600 0.092 0.000 1.004 107 E CA 1.243 57.694 56.400 0.085 0.000 0.819 107 E CB -0.134 29.622 29.700 0.094 0.000 0.738 107 E HN 0.597 nan 8.360 nan 0.000 0.478 108 G N -0.696 108.166 108.800 0.103 0.000 2.404 108 G HA2 -0.280 3.679 3.960 -0.003 0.000 0.214 108 G HA3 -0.280 3.679 3.960 -0.003 0.000 0.214 108 G C 1.326 176.289 174.900 0.106 0.000 1.189 108 G CA 0.898 46.061 45.100 0.105 0.000 0.789 108 G HN 0.336 nan 8.290 nan 0.000 0.533 109 H N 0.080 119.160 119.070 0.015 0.000 2.567 109 H HA 0.236 4.790 4.556 -0.002 0.000 0.276 109 H C 2.150 177.464 175.328 -0.022 0.000 1.016 109 H CA 0.497 56.544 56.048 -0.002 0.000 1.186 109 H CB -0.036 29.726 29.762 -0.000 0.000 1.351 109 H HN 0.280 nan 8.280 nan 0.000 0.605 110 L N -1.524 119.679 121.223 -0.033 0.000 2.276 110 L HA 0.150 4.489 4.340 -0.003 0.000 0.194 110 L C 2.588 179.352 176.870 -0.177 0.000 1.099 110 L CA 0.778 55.557 54.840 -0.102 0.000 0.800 110 L CB -0.712 41.336 42.059 -0.019 0.000 0.994 110 L HN 0.295 nan 8.230 nan 0.000 0.475 111 A N 0.518 123.288 122.820 -0.083 0.000 2.032 111 A HA -0.170 4.148 4.320 -0.003 0.000 0.221 111 A C 2.231 179.670 177.584 -0.243 0.000 1.165 111 A CA 1.846 53.816 52.037 -0.111 0.000 0.645 111 A CB -1.200 17.935 19.000 0.225 0.000 0.807 111 A HN 0.506 nan 8.150 nan 0.000 0.453 112 G N -0.559 108.158 108.800 -0.140 0.000 2.422 112 G HA2 -0.002 3.957 3.960 -0.003 0.000 0.218 112 G HA3 -0.002 3.957 3.960 -0.003 0.000 0.218 112 G C 1.071 175.835 174.900 -0.226 0.000 1.140 112 G CA 0.729 45.752 45.100 -0.129 0.000 0.775 112 G HN 0.467 nan 8.290 nan 0.000 0.545 113 L N 1.186 122.224 121.223 -0.308 0.000 2.851 113 L HA 0.289 4.627 4.340 -0.003 0.000 0.237 113 L C 1.865 178.515 176.870 -0.366 0.000 1.257 113 L CA 0.048 54.708 54.840 -0.301 0.000 1.061 113 L CB -0.278 41.598 42.059 -0.306 0.000 1.372 113 L HN 0.274 nan 8.230 nan 0.000 0.493 114 G N 0.855 109.304 108.800 -0.585 0.000 2.291 114 G HA2 -0.327 3.632 3.960 -0.003 0.000 0.287 114 G HA3 -0.327 3.632 3.960 -0.003 0.000 0.287 114 G C 0.769 175.248 174.900 -0.702 0.000 0.998 114 G CA 0.442 44.997 45.100 -0.909 0.000 0.728 114 G HN 0.500 nan 8.290 nan 0.000 0.519 115 L N -0.143 120.801 121.223 -0.465 0.000 2.933 115 L HA 0.221 4.559 4.340 -0.003 0.000 0.258 115 L C 2.037 178.844 176.870 -0.105 0.000 1.253 115 L CA -0.364 54.347 54.840 -0.213 0.000 1.096 115 L CB -0.797 41.178 42.059 -0.140 0.000 1.432 115 L HN 0.273 nan 8.230 nan 0.000 0.418 116 F N 0.304 120.250 119.950 -0.006 0.000 2.257 116 F HA -0.331 4.193 4.527 -0.004 0.000 0.302 116 F C 2.731 178.533 175.800 0.003 0.000 1.056 116 F CA 0.782 58.782 58.000 0.000 0.000 1.353 116 F CB -0.218 38.782 39.000 -0.001 0.000 1.064 116 F HN 0.238 nan 8.300 nan 0.000 0.520 117 R N 1.066 121.662 120.500 0.160 0.000 2.062 117 R HA -0.093 4.245 4.340 -0.003 0.000 0.231 117 R C 2.023 178.366 176.300 0.073 0.000 1.136 117 R CA 1.288 57.445 56.100 0.095 0.000 0.948 117 R CB -0.650 29.684 30.300 0.056 0.000 0.845 117 R HN 0.257 nan 8.270 nan 0.000 0.430 118 L N 0.189 121.444 121.223 0.054 0.000 2.265 118 L HA -0.146 4.193 4.340 -0.003 0.000 0.215 118 L C 2.140 179.048 176.870 0.065 0.000 1.117 118 L CA 0.580 55.447 54.840 0.045 0.000 0.782 118 L CB -0.394 41.679 42.059 0.023 0.000 0.914 118 L HN 0.090 nan 8.230 nan 0.000 0.441 119 V N -0.052 119.918 119.914 0.094 0.000 2.287 119 V HA -0.314 3.804 4.120 -0.003 0.000 0.248 119 V C 2.623 178.776 176.094 0.097 0.000 1.053 119 V CA 1.819 64.186 62.300 0.112 0.000 1.027 119 V CB -0.649 31.281 31.823 0.179 0.000 0.646 119 V HN 0.452 nan 8.190 nan 0.000 0.447 120 R N -0.500 120.053 120.500 0.087 0.000 2.094 120 R HA -0.227 4.111 4.340 -0.003 0.000 0.239 120 R C 2.282 178.635 176.300 0.089 0.000 1.137 120 R CA 1.939 58.083 56.100 0.073 0.000 0.943 120 R CB -0.781 29.545 30.300 0.044 0.000 0.850 120 R HN 0.375 nan 8.270 nan 0.000 0.433 121 L N 1.231 122.499 121.223 0.076 0.000 2.042 121 L HA -0.159 4.179 4.340 -0.003 0.000 0.210 121 L C 2.004 178.954 176.870 0.133 0.000 1.076 121 L CA 1.688 56.585 54.840 0.095 0.000 0.749 121 L CB -0.358 41.739 42.059 0.063 0.000 0.893 121 L HN 0.177 nan 8.230 nan 0.000 0.432 122 L N -1.184 120.098 121.223 0.098 0.000 2.275 122 L HA -0.133 4.205 4.340 -0.003 0.000 0.215 122 L C 2.623 179.547 176.870 0.089 0.000 1.119 122 L CA 0.719 55.609 54.840 0.083 0.000 0.790 122 L CB -0.460 41.638 42.059 0.066 0.000 0.919 122 L HN 0.276 nan 8.230 nan 0.000 0.443 123 R N -0.847 119.722 120.500 0.113 0.000 2.090 123 R HA -0.134 4.204 4.340 -0.003 0.000 0.228 123 R C 2.215 178.598 176.300 0.139 0.000 1.110 123 R CA 1.144 57.311 56.100 0.111 0.000 0.973 123 R CB -0.313 30.054 30.300 0.110 0.000 0.869 123 R HN 0.167 nan 8.270 nan 0.000 0.440 124 F N 1.701 121.658 119.950 0.011 0.000 2.186 124 F HA -0.070 4.458 4.527 0.002 0.000 0.299 124 F C 1.813 177.610 175.800 -0.005 0.000 1.090 124 F CA 1.133 59.135 58.000 0.003 0.000 1.307 124 F CB -0.153 38.848 39.000 0.001 0.000 1.019 124 F HN -0.112 nan 8.300 nan 0.000 0.489 125 L N 0.526 121.750 121.223 0.002 0.000 2.042 125 L HA -0.243 4.096 4.340 -0.003 0.000 0.210 125 L C 2.722 179.507 176.870 -0.143 0.000 1.076 125 L CA 1.913 56.693 54.840 -0.100 0.000 0.749 125 L CB -0.778 41.272 42.059 -0.017 0.000 0.893 125 L HN 0.184 nan 8.230 nan 0.000 0.432 126 R N 0.476 120.928 120.500 -0.079 0.000 2.115 126 R HA -0.095 4.243 4.340 -0.003 0.000 0.226 126 R C 2.097 178.336 176.300 -0.101 0.000 1.100 126 R CA 1.221 57.279 56.100 -0.070 0.000 0.980 126 R CB -0.638 29.659 30.300 -0.005 0.000 0.875 126 R HN 0.286 nan 8.270 nan 0.000 0.445 127 I N 1.592 122.083 120.570 -0.132 0.000 2.179 127 I HA -0.256 3.912 4.170 -0.003 0.000 0.242 127 I C 2.411 178.377 176.117 -0.251 0.000 1.088 127 I CA 1.347 62.553 61.300 -0.157 0.000 1.357 127 I CB -0.285 37.632 38.000 -0.139 0.000 1.051 127 I HN 0.131 nan 8.210 nan 0.000 0.409 128 L N -0.143 120.823 121.223 -0.429 0.000 2.093 128 L HA -0.214 4.124 4.340 -0.003 0.000 0.208 128 L C 2.557 179.280 176.870 -0.245 0.000 1.085 128 L CA 0.866 55.462 54.840 -0.405 0.000 0.755 128 L CB -0.468 41.274 42.059 -0.529 0.000 0.904 128 L HN 0.285 nan 8.230 nan 0.000 0.435 129 L N 0.043 121.139 121.223 -0.211 0.000 2.093 129 L HA -0.156 4.182 4.340 -0.003 0.000 0.208 129 L C 2.234 179.029 176.870 -0.126 0.000 1.085 129 L CA 1.689 56.429 54.840 -0.167 0.000 0.755 129 L CB -0.266 41.705 42.059 -0.148 0.000 0.904 129 L HN 0.107 nan 8.230 nan 0.000 0.435 130 I N -1.159 119.350 120.570 -0.102 0.000 2.546 130 I HA -0.217 3.951 4.170 -0.003 0.000 0.255 130 I C 2.008 178.092 176.117 -0.055 0.000 1.163 130 I CA 0.408 61.671 61.300 -0.062 0.000 1.457 130 I CB -0.191 37.789 38.000 -0.033 0.000 1.092 130 I HN 0.206 nan 8.210 nan 0.000 0.434 131 I N 0.647 121.172 120.570 -0.075 0.000 2.333 131 I HA -0.173 3.995 4.170 -0.003 0.000 0.246 131 I C 2.833 178.920 176.117 -0.049 0.000 1.106 131 I CA 1.433 62.700 61.300 -0.055 0.000 1.411 131 I CB -1.287 36.672 38.000 -0.068 0.000 1.082 131 I HN 0.290 nan 8.210 nan 0.000 0.420 132 S N 1.987 117.638 115.700 -0.083 0.000 2.361 132 S HA -0.196 4.272 4.470 -0.003 0.000 0.214 132 S C 2.162 176.734 174.600 -0.047 0.000 1.034 132 S CA 0.908 59.058 58.200 -0.083 0.000 1.025 132 S CB -0.758 62.341 63.200 -0.168 0.000 0.996 132 S HN 0.312 nan 8.310 nan 0.000 0.422 133 R N 1.487 121.947 120.500 -0.067 0.000 2.097 133 R HA -0.048 4.290 4.340 -0.003 0.000 0.236 133 R C 2.774 179.096 176.300 0.037 0.000 1.135 133 R CA 1.454 57.536 56.100 -0.030 0.000 0.934 133 R CB -1.541 28.709 30.300 -0.083 0.000 0.846 133 R HN 0.619 nan 8.270 nan 0.000 0.431 134 G N 1.089 109.896 108.800 0.012 0.000 2.672 134 G HA2 -0.396 3.563 3.960 -0.003 0.000 0.218 134 G HA3 -0.396 3.563 3.960 -0.003 0.000 0.218 134 G C 1.603 176.550 174.900 0.078 0.000 1.238 134 G CA 1.757 46.883 45.100 0.045 0.000 0.791 134 G HN 0.507 nan 8.290 nan 0.000 0.606 135 S N 0.535 116.260 115.700 0.042 0.000 2.356 135 S HA -0.066 4.403 4.470 -0.003 0.000 0.223 135 S C 2.143 176.771 174.600 0.047 0.000 1.032 135 S CA 1.749 59.971 58.200 0.038 0.000 1.005 135 S CB -0.392 62.820 63.200 0.019 0.000 0.867 135 S HN 0.482 nan 8.310 nan 0.000 0.449 136 K N 0.353 120.786 120.400 0.055 0.000 2.020 136 K HA -0.088 4.230 4.320 -0.003 0.000 0.212 136 K C 1.916 178.566 176.600 0.083 0.000 1.050 136 K CA 1.771 58.095 56.287 0.063 0.000 0.929 136 K CB -0.519 32.020 32.500 0.064 0.000 0.714 136 K HN 0.397 nan 8.250 nan 0.000 0.443 137 F N 1.766 121.701 119.950 -0.025 0.000 2.161 137 F HA -0.120 4.405 4.527 -0.003 0.000 0.300 137 F C 1.521 177.312 175.800 -0.015 0.000 1.089 137 F CA 1.223 59.208 58.000 -0.026 0.000 1.282 137 F CB -0.115 38.855 39.000 -0.050 0.000 1.010 137 F HN -0.065 nan 8.300 nan 0.000 0.485 138 L N 0.223 121.450 121.223 0.007 0.000 2.700 138 L HA -0.098 4.240 4.340 -0.003 0.000 0.240 138 L C 2.192 179.001 176.870 -0.103 0.000 1.162 138 L CA 0.872 55.675 54.840 -0.063 0.000 0.874 138 L CB -1.051 41.020 42.059 0.020 0.000 1.001 138 L HN 0.298 nan 8.230 nan 0.000 0.447 139 S N -0.718 114.913 115.700 -0.116 0.000 2.478 139 S HA 0.056 4.524 4.470 -0.003 0.000 0.222 139 S C 1.720 176.237 174.600 -0.139 0.000 1.008 139 S CA 0.389 58.535 58.200 -0.089 0.000 0.928 139 S CB 0.183 63.354 63.200 -0.048 0.000 0.781 139 S HN 0.301 nan 8.310 nan 0.000 0.518 140 A N 0.516 123.181 122.820 -0.258 0.000 2.345 140 A HA 0.545 4.864 4.320 -0.003 0.000 0.225 140 A C 1.492 178.887 177.584 -0.317 0.000 1.243 140 A CA -0.267 51.595 52.037 -0.291 0.000 0.875 140 A CB -0.489 18.274 19.000 -0.396 0.000 0.929 140 A HN 0.578 nan 8.150 nan 0.000 0.502 141 I N -0.972 119.438 120.570 -0.267 0.000 3.883 141 I HA 0.077 4.245 4.170 -0.003 0.000 0.326 141 I C 2.133 178.192 176.117 -0.096 0.000 1.283 141 I CA 0.603 61.798 61.300 -0.175 0.000 1.161 141 I CB 0.149 38.079 38.000 -0.117 0.000 1.012 141 I HN 0.345 nan 8.210 nan 0.000 0.421 142 A N 0.706 123.470 122.820 -0.094 0.000 2.148 142 A HA -0.262 4.056 4.320 -0.003 0.000 0.222 142 A C 1.697 179.250 177.584 -0.052 0.000 1.161 142 A CA 2.075 54.075 52.037 -0.061 0.000 0.662 142 A CB -0.497 18.468 19.000 -0.058 0.000 0.799 142 A HN 0.478 nan 8.150 nan 0.000 0.466 143 D N -0.448 119.915 120.400 -0.062 0.000 2.103 143 D HA 0.263 4.902 4.640 -0.003 0.000 0.199 143 D C 0.925 177.202 176.300 -0.039 0.000 0.978 143 D CA 1.564 55.532 54.000 -0.053 0.000 0.829 143 D CB -0.085 40.676 40.800 -0.065 0.000 0.981 143 D HN 0.521 nan 8.370 nan 0.000 0.464 144 A N -0.784 122.019 122.820 -0.030 0.000 2.612 144 A HA 0.625 4.944 4.320 -0.003 0.000 0.293 144 A C -0.021 177.569 177.584 0.010 0.000 1.075 144 A CA 0.041 52.072 52.037 -0.009 0.000 0.680 144 A CB 1.267 20.263 19.000 -0.006 0.000 1.279 144 A HN -0.020 nan 8.150 nan 0.000 0.411 145 A N -0.240 122.593 122.820 0.022 0.000 2.169 145 A HA 0.164 4.482 4.320 -0.003 0.000 0.212 145 A C 0.703 178.328 177.584 0.068 0.000 1.153 145 A CA 1.538 53.597 52.037 0.037 0.000 0.756 145 A CB -0.233 18.784 19.000 0.029 0.000 0.813 145 A HN 0.662 nan 8.150 nan 0.000 0.471 146 D N 0.279 120.726 120.400 0.079 0.000 2.349 146 D HA 0.008 4.647 4.640 -0.003 0.000 0.224 146 D C 0.236 176.651 176.300 0.192 0.000 1.029 146 D CA 0.390 54.464 54.000 0.123 0.000 0.879 146 D CB -0.059 40.806 40.800 0.109 0.000 0.906 146 D HN 0.347 nan 8.370 nan 0.000 0.528 147 K N 1.011 121.519 120.400 0.180 0.000 2.360 147 K HA 0.133 4.451 4.320 -0.003 0.000 0.225 147 K C 0.719 177.576 176.600 0.429 0.000 1.246 147 K CA 0.113 56.582 56.287 0.302 0.000 1.198 147 K CB 0.256 32.873 32.500 0.194 0.000 1.348 147 K HN 0.227 nan 8.250 nan 0.000 0.232 148 I N -1.837 119.026 120.570 0.487 0.000 5.170 148 I HA -0.172 3.996 4.170 -0.003 0.000 0.302 148 I C 0.959 177.338 176.117 0.436 0.000 1.000 148 I CA -0.064 61.505 61.300 0.448 0.000 1.617 148 I CB 0.088 38.227 38.000 0.231 0.000 2.264 148 I HN 0.150 nan 8.210 nan 0.000 0.705 149 R N 0.632 121.321 120.500 0.315 0.000 2.139 149 R HA -0.173 4.166 4.340 -0.003 0.000 0.243 149 R C 1.871 178.371 176.300 0.334 0.000 1.145 149 R CA 2.411 58.681 56.100 0.284 0.000 0.976 149 R CB -0.481 29.943 30.300 0.207 0.000 0.866 149 R HN 0.435 nan 8.270 nan 0.000 0.449 150 F N 0.736 120.811 119.950 0.209 0.000 1.990 150 F HA -0.267 4.259 4.527 -0.003 0.000 0.294 150 F C 1.887 177.768 175.800 0.136 0.000 1.177 150 F CA 1.451 59.494 58.000 0.072 0.000 1.167 150 F CB -0.775 38.135 39.000 -0.151 0.000 0.971 150 F HN -0.141 nan 8.300 nan 0.000 0.483 151 Y N -0.228 120.265 120.300 0.323 0.000 2.102 151 Y HA -0.318 4.230 4.550 -0.002 0.000 0.280 151 Y C 2.626 178.635 175.900 0.183 0.000 1.178 151 Y CA 2.004 60.259 58.100 0.259 0.000 1.146 151 Y CB -1.796 36.852 38.460 0.314 0.000 0.968 151 Y HN 0.385 nan 8.280 nan 0.000 0.504 152 H N 0.129 119.381 119.070 0.304 0.000 2.362 152 H HA -0.239 4.315 4.556 -0.003 0.000 0.294 152 H C 2.173 177.549 175.328 0.080 0.000 1.113 152 H CA 2.321 58.466 56.048 0.162 0.000 1.253 152 H CB -0.536 29.315 29.762 0.149 0.000 1.363 152 H HN 0.434 nan 8.280 nan 0.000 0.494 153 L N -1.432 119.795 121.223 0.006 0.000 2.095 153 L HA -0.051 4.288 4.340 -0.003 0.000 0.204 153 L C 2.056 178.855 176.870 -0.118 0.000 1.080 153 L CA 1.016 55.788 54.840 -0.112 0.000 0.759 153 L CB -0.401 41.624 42.059 -0.056 0.000 0.914 153 L HN 0.301 nan 8.230 nan 0.000 0.439 154 F N 1.066 120.830 119.950 -0.311 0.000 2.225 154 F HA -0.149 4.377 4.527 -0.003 0.000 0.302 154 F C 1.884 177.576 175.800 -0.181 0.000 1.068 154 F CA 1.097 58.907 58.000 -0.318 0.000 1.327 154 F CB -0.929 37.830 39.000 -0.403 0.000 1.043 154 F HN 0.093 nan 8.300 nan 0.000 0.506 155 G N 0.010 108.681 108.800 -0.214 0.000 2.808 155 G HA2 -0.193 3.766 3.960 -0.003 0.000 0.211 155 G HA3 -0.193 3.766 3.960 -0.003 0.000 0.211 155 G C 1.915 176.620 174.900 -0.324 0.000 1.364 155 G CA 1.499 46.426 45.100 -0.288 0.000 0.824 155 G HN 0.596 nan 8.290 nan 0.000 0.630 156 A N -0.385 122.286 122.820 -0.248 0.000 1.944 156 A HA -0.189 4.129 4.320 -0.003 0.000 0.222 156 A C 2.638 180.087 177.584 -0.226 0.000 1.237 156 A CA 3.022 54.935 52.037 -0.208 0.000 0.668 156 A CB -1.151 17.750 19.000 -0.165 0.000 0.830 156 A HN 0.547 nan 8.150 nan 0.000 0.471 157 V N -1.076 118.703 119.914 -0.225 0.000 2.250 157 V HA -0.368 3.751 4.120 -0.003 0.000 0.250 157 V C 2.550 178.480 176.094 -0.273 0.000 1.060 157 V CA 2.772 64.950 62.300 -0.202 0.000 1.030 157 V CB -0.701 31.026 31.823 -0.160 0.000 0.643 157 V HN 0.700 nan 8.190 nan 0.000 0.445 158 M N -0.826 118.513 119.600 -0.436 0.000 2.123 158 M HA -0.036 4.442 4.480 -0.003 0.000 0.263 158 M C 1.917 177.963 176.300 -0.424 0.000 1.069 158 M CA 1.683 56.704 55.300 -0.465 0.000 1.133 158 M CB -0.629 31.549 32.600 -0.702 0.000 1.356 158 M HN 0.103 nan 8.290 nan 0.000 0.415 159 L N 0.056 120.998 121.223 -0.470 0.000 1.991 159 L HA -0.293 4.045 4.340 -0.003 0.000 0.221 159 L C 2.539 178.841 176.870 -0.947 0.000 1.079 159 L CA 2.772 57.191 54.840 -0.701 0.000 0.778 159 L CB -2.507 39.223 42.059 -0.548 0.000 0.893 159 L HN 0.547 nan 8.230 nan 0.000 0.437 160 T N -2.162 112.096 114.554 -0.493 0.000 2.624 160 T HA -0.206 4.143 4.350 -0.003 0.000 0.268 160 T C 1.939 176.565 174.700 -0.125 0.000 1.041 160 T CA 2.062 64.064 62.100 -0.163 0.000 1.159 160 T CB -1.148 67.701 68.868 -0.032 0.000 0.863 160 T HN 0.097 nan 8.240 nan 0.000 0.434 161 V N 2.277 122.098 119.914 -0.154 0.000 2.324 161 V HA -0.171 3.947 4.120 -0.003 0.000 0.250 161 V C 2.846 178.910 176.094 -0.051 0.000 1.060 161 V CA 1.958 64.212 62.300 -0.077 0.000 1.042 161 V CB -1.039 30.723 31.823 -0.102 0.000 0.650 161 V HN 0.471 nan 8.190 nan 0.000 0.450 162 L N -1.323 119.786 121.223 -0.190 0.000 1.955 162 L HA -0.245 4.093 4.340 -0.003 0.000 0.213 162 L C 2.538 179.433 176.870 0.040 0.000 1.072 162 L CA 2.417 57.163 54.840 -0.157 0.000 0.755 162 L CB -0.935 40.908 42.059 -0.360 0.000 0.888 162 L HN 0.295 nan 8.230 nan 0.000 0.432 163 Y N -0.008 120.315 120.300 0.039 0.000 2.132 163 Y HA -0.329 4.220 4.550 -0.003 0.000 0.280 163 Y C 2.605 178.630 175.900 0.209 0.000 1.193 163 Y CA 0.598 58.767 58.100 0.116 0.000 1.157 163 Y CB -0.951 37.547 38.460 0.063 0.000 0.966 163 Y HN 0.304 nan 8.280 nan 0.000 0.511 164 G N -0.219 108.768 108.800 0.312 0.000 2.484 164 G HA2 -0.268 3.691 3.960 -0.003 0.000 0.215 164 G HA3 -0.268 3.691 3.960 -0.003 0.000 0.215 164 G C 1.879 176.973 174.900 0.323 0.000 1.219 164 G CA 1.193 46.469 45.100 0.294 0.000 0.791 164 G HN 0.483 nan 8.290 nan 0.000 0.550 165 A N 0.103 123.101 122.820 0.296 0.000 1.958 165 A HA -0.092 4.226 4.320 -0.003 0.000 0.221 165 A C 2.222 179.988 177.584 0.303 0.000 1.178 165 A CA 1.927 54.141 52.037 0.295 0.000 0.642 165 A CB -0.623 18.499 19.000 0.204 0.000 0.816 165 A HN 0.380 nan 8.150 nan 0.000 0.453 166 F N 0.580 120.623 119.950 0.156 0.000 2.146 166 F HA -0.019 4.507 4.527 -0.002 0.000 0.298 166 F C 2.593 178.530 175.800 0.227 0.000 1.096 166 F CA 0.741 58.863 58.000 0.203 0.000 1.275 166 F CB -0.662 38.451 39.000 0.189 0.000 1.008 166 F HN 0.277 nan 8.300 nan 0.000 0.480 167 A N 0.692 123.672 122.820 0.267 0.000 1.859 167 A HA -0.245 4.073 4.320 -0.003 0.000 0.217 167 A C 2.417 180.007 177.584 0.010 0.000 1.198 167 A CA 2.243 54.353 52.037 0.121 0.000 0.629 167 A CB -1.325 17.775 19.000 0.167 0.000 0.830 167 A HN 0.457 nan 8.150 nan 0.000 0.446 168 I N -2.138 118.444 120.570 0.019 0.000 2.226 168 I HA -0.241 3.928 4.170 -0.003 0.000 0.245 168 I C 2.417 178.505 176.117 -0.047 0.000 1.100 168 I CA 1.632 62.868 61.300 -0.106 0.000 1.374 168 I CB -0.338 37.476 38.000 -0.309 0.000 1.057 168 I HN 0.569 nan 8.210 nan 0.000 0.413 169 Y N 1.946 122.179 120.300 -0.113 0.000 2.062 169 Y HA -0.340 4.208 4.550 -0.003 0.000 0.276 169 Y C 2.283 178.099 175.900 -0.141 0.000 1.189 169 Y CA 1.911 59.945 58.100 -0.110 0.000 1.130 169 Y CB -0.628 37.750 38.460 -0.137 0.000 0.959 169 Y HN 0.104 nan 8.280 nan 0.000 0.499 170 I N -0.891 119.485 120.570 -0.322 0.000 2.127 170 I HA -0.290 3.879 4.170 -0.003 0.000 0.241 170 I C 1.765 177.747 176.117 -0.225 0.000 1.075 170 I CA 1.623 62.704 61.300 -0.366 0.000 1.334 170 I CB -0.641 37.167 38.000 -0.320 0.000 1.040 170 I HN 0.030 nan 8.210 nan 0.000 0.405 171 V N 0.266 120.080 119.914 -0.166 0.000 3.620 171 V HA 0.043 4.162 4.120 -0.003 0.000 0.286 171 V C 1.522 177.538 176.094 -0.131 0.000 1.288 171 V CA 0.813 63.033 62.300 -0.134 0.000 1.178 171 V CB -0.686 31.069 31.823 -0.114 0.000 0.986 171 V HN 0.382 nan 8.190 nan 0.000 0.431 172 E N -1.311 118.814 120.200 -0.125 0.000 2.502 172 E HA 0.051 4.399 4.350 -0.003 0.000 0.206 172 E C 1.631 178.195 176.600 -0.059 0.000 0.821 172 E CA 0.137 56.478 56.400 -0.098 0.000 1.354 172 E CB -0.087 29.550 29.700 -0.105 0.000 1.336 172 E HN 0.503 nan 8.360 nan 0.000 0.675 173 Y N 4.503 124.684 120.300 -0.199 0.000 2.081 173 Y HA -0.137 4.411 4.550 -0.002 0.000 0.280 173 Y C -0.736 175.076 175.900 -0.147 0.000 1.163 173 Y CA 2.449 60.434 58.100 -0.192 0.000 1.135 173 Y CB -1.401 36.799 38.460 -0.434 0.000 0.970 173 Y HN 0.037 nan 8.280 nan 0.000 0.498 174 P HA -0.127 nan 4.420 nan 0.000 0.218 174 P C -0.217 176.894 177.300 -0.315 0.000 1.149 174 P CA 1.280 64.077 63.100 -0.506 0.000 0.817 174 P CB -0.286 31.234 31.700 -0.299 0.000 0.785 175 D N 1.584 121.857 120.400 -0.211 0.000 2.571 175 D HA -0.028 4.610 4.640 -0.003 0.000 0.231 175 D C -1.033 175.188 176.300 -0.133 0.000 1.133 175 D CA -0.441 53.474 54.000 -0.143 0.000 0.862 175 D CB 0.600 41.336 40.800 -0.107 0.000 1.179 175 D HN 0.203 nan 8.370 nan 0.000 0.474 176 P HA -0.146 nan 4.420 nan 0.000 0.204 176 P C 0.194 177.460 177.300 -0.057 0.000 1.012 176 P CA 0.442 63.493 63.100 -0.081 0.000 0.835 176 P CB 0.241 31.903 31.700 -0.063 0.000 0.603 177 N N 1.150 119.827 118.700 -0.040 0.000 2.744 177 N HA 0.084 4.823 4.740 -0.003 0.000 0.290 177 N C -0.194 175.304 175.510 -0.020 0.000 1.206 177 N CA 0.439 53.475 53.050 -0.022 0.000 1.119 177 N CB -0.675 37.804 38.487 -0.015 0.000 1.449 177 N HN 0.231 nan 8.380 nan 0.000 0.514 178 S N -1.328 114.360 115.700 -0.021 0.000 2.733 178 S HA 0.170 4.638 4.470 -0.003 0.000 0.307 178 S C 1.167 175.774 174.600 0.012 0.000 1.127 178 S CA -0.843 57.346 58.200 -0.017 0.000 1.097 178 S CB 1.333 64.508 63.200 -0.041 0.000 1.003 178 S HN 0.305 nan 8.310 nan 0.000 0.477 179 S N 2.999 118.715 115.700 0.027 0.000 2.461 179 S HA -0.105 4.363 4.470 -0.003 0.000 0.246 179 S C 0.667 175.316 174.600 0.081 0.000 1.007 179 S CA 0.580 58.815 58.200 0.058 0.000 0.976 179 S CB -0.951 62.294 63.200 0.077 0.000 0.763 179 S HN 0.810 nan 8.310 nan 0.000 0.508 180 I N 1.376 121.983 120.570 0.062 0.000 2.342 180 I HA 0.353 4.521 4.170 -0.003 0.000 0.291 180 I C 0.825 177.025 176.117 0.139 0.000 1.010 180 I CA -0.481 60.879 61.300 0.099 0.000 1.308 180 I CB 1.471 39.492 38.000 0.035 0.000 1.400 180 I HN 0.105 nan 8.210 nan 0.000 0.488 181 K N 2.704 123.220 120.400 0.194 0.000 2.678 181 K HA 0.265 4.583 4.320 -0.003 0.000 0.240 181 K C 0.524 177.309 176.600 0.308 0.000 1.508 181 K CA -0.355 56.086 56.287 0.257 0.000 0.824 181 K CB -0.001 32.611 32.500 0.185 0.000 1.893 181 K HN 0.481 nan 8.250 nan 0.000 0.366 182 S N 1.316 117.149 115.700 0.222 0.000 2.592 182 S HA -0.025 4.444 4.470 -0.003 0.000 0.256 182 S C 1.474 176.190 174.600 0.193 0.000 1.369 182 S CA -0.404 57.911 58.200 0.193 0.000 0.984 182 S CB 0.874 64.158 63.200 0.140 0.000 0.919 182 S HN 0.145 nan 8.310 nan 0.000 0.576 183 V N 0.424 120.377 119.914 0.066 0.000 2.809 183 V HA -0.080 4.038 4.120 -0.003 0.000 0.256 183 V C 1.545 177.669 176.094 0.049 0.000 1.080 183 V CA 1.427 63.633 62.300 -0.157 0.000 1.102 183 V CB -0.964 30.671 31.823 -0.313 0.000 0.705 183 V HN 0.671 nan 8.190 nan 0.000 0.475 184 F N 1.477 121.417 119.950 -0.017 0.000 2.039 184 F HA -0.105 4.420 4.527 -0.003 0.000 0.294 184 F C 2.205 178.076 175.800 0.119 0.000 1.130 184 F CA 1.997 60.010 58.000 0.022 0.000 1.189 184 F CB -0.767 38.214 39.000 -0.032 0.000 0.983 184 F HN 0.208 nan 8.300 nan 0.000 0.471 185 D N -0.017 120.590 120.400 0.345 0.000 2.172 185 D HA -0.224 4.415 4.640 -0.003 0.000 0.196 185 D C 2.096 178.613 176.300 0.363 0.000 0.999 185 D CA 1.584 55.780 54.000 0.327 0.000 0.856 185 D CB -0.446 40.498 40.800 0.241 0.000 0.934 185 D HN 0.277 nan 8.370 nan 0.000 0.453 186 A N -0.139 122.854 122.820 0.288 0.000 2.072 186 A HA 0.070 4.388 4.320 -0.003 0.000 0.216 186 A C 1.997 179.773 177.584 0.320 0.000 1.156 186 A CA 0.299 52.501 52.037 0.274 0.000 0.701 186 A CB -0.416 18.724 19.000 0.234 0.000 0.816 186 A HN 0.284 nan 8.150 nan 0.000 0.458 187 L N -1.693 119.680 121.223 0.250 0.000 2.131 187 L HA -0.060 4.278 4.340 -0.003 0.000 0.206 187 L C 2.335 179.399 176.870 0.324 0.000 1.087 187 L CA 0.960 55.916 54.840 0.193 0.000 0.767 187 L CB -0.331 41.734 42.059 0.011 0.000 0.917 187 L HN 0.780 nan 8.230 nan 0.000 0.441 188 W N 0.039 121.418 121.300 0.131 0.000 2.329 188 W HA -0.340 4.319 4.660 -0.003 0.000 0.324 188 W C 2.364 178.986 176.519 0.171 0.000 1.222 188 W CA 1.373 58.796 57.345 0.130 0.000 1.270 188 W CB -0.761 28.788 29.460 0.148 0.000 1.167 188 W HN 0.397 nan 8.180 nan 0.000 0.467 189 W N 1.578 122.972 121.300 0.158 0.000 2.292 189 W HA -0.345 4.313 4.660 -0.003 0.000 0.304 189 W C 2.300 178.807 176.519 -0.020 0.000 1.228 189 W CA 3.461 60.813 57.345 0.012 0.000 1.241 189 W CB -0.704 28.807 29.460 0.085 0.000 1.142 189 W HN -0.022 nan 8.180 nan 0.000 0.520 190 A N -0.188 122.778 122.820 0.244 0.000 1.835 190 A HA -0.210 4.109 4.320 -0.003 0.000 0.215 190 A C 2.047 179.531 177.584 -0.168 0.000 1.199 190 A CA 2.796 54.863 52.037 0.050 0.000 0.615 190 A CB -1.399 17.722 19.000 0.201 0.000 0.838 190 A HN 0.185 nan 8.150 nan 0.000 0.444 191 V N -0.073 119.792 119.914 -0.082 0.000 2.231 191 V HA -0.296 3.823 4.120 -0.003 0.000 0.248 191 V C 2.595 178.531 176.094 -0.264 0.000 1.054 191 V CA 2.212 64.441 62.300 -0.119 0.000 1.015 191 V CB -1.181 30.638 31.823 -0.007 0.000 0.638 191 V HN 0.377 nan 8.190 nan 0.000 0.444 192 V N 0.116 119.772 119.914 -0.431 0.000 2.250 192 V HA -0.342 3.776 4.120 -0.003 0.000 0.250 192 V C 2.429 178.266 176.094 -0.429 0.000 1.060 192 V CA 2.825 64.831 62.300 -0.489 0.000 1.030 192 V CB -1.260 30.190 31.823 -0.622 0.000 0.643 192 V HN 0.658 nan 8.190 nan 0.000 0.445 193 T N -0.512 113.692 114.554 -0.583 0.000 3.085 193 T HA 0.161 4.509 4.350 -0.003 0.000 0.263 193 T C 1.703 176.170 174.700 -0.388 0.000 1.127 193 T CA 1.011 62.758 62.100 -0.588 0.000 1.103 193 T CB -0.040 68.194 68.868 -1.057 0.000 0.921 193 T HN 0.566 nan 8.240 nan 0.000 0.510 194 A N 1.616 124.247 122.820 -0.315 0.000 2.115 194 A HA 0.114 4.432 4.320 -0.003 0.000 0.211 194 A C 2.238 179.732 177.584 -0.151 0.000 1.169 194 A CA 0.843 52.763 52.037 -0.195 0.000 0.787 194 A CB -0.390 18.521 19.000 -0.148 0.000 0.858 194 A HN 0.504 nan 8.150 nan 0.000 0.474 195 T N -2.775 111.678 114.554 -0.169 0.000 3.188 195 T HA 0.194 4.542 4.350 -0.003 0.000 0.250 195 T C 0.981 175.595 174.700 -0.142 0.000 1.077 195 T CA 1.210 63.233 62.100 -0.128 0.000 0.967 195 T CB -0.834 67.963 68.868 -0.117 0.000 1.006 195 T HN 1.352 nan 8.240 nan 0.000 0.552 196 T N -1.545 112.909 114.554 -0.166 0.000 8.089 196 T HA -0.287 4.061 4.350 -0.003 0.000 0.315 196 T C 1.115 175.700 174.700 -0.192 0.000 2.025 196 T CA 1.023 63.027 62.100 -0.160 0.000 3.021 196 T CB -2.656 66.141 68.868 -0.119 0.000 2.356 196 T HN 0.391 nan 8.240 nan 0.000 1.220 197 V N 1.521 121.298 119.914 -0.228 0.000 2.239 197 V HA 0.388 4.507 4.120 -0.003 0.000 0.242 197 V C 2.289 178.157 176.094 -0.376 0.000 1.038 197 V CA 1.436 63.556 62.300 -0.299 0.000 1.002 197 V CB -1.508 30.144 31.823 -0.285 0.000 0.641 197 V HN 1.903 nan 8.190 nan 0.000 0.449 198 G N -0.651 107.948 108.800 -0.336 0.000 3.350 198 G HA2 -0.235 3.724 3.960 -0.003 0.000 0.646 198 G HA3 -0.235 3.724 3.960 -0.003 0.000 0.646 198 G C -0.721 174.012 174.900 -0.278 0.000 0.929 198 G CA 0.350 45.293 45.100 -0.262 0.000 1.073 198 G HN 0.297 nan 8.290 nan 0.000 0.543 199 Y N 1.016 121.243 120.300 -0.123 0.000 3.211 199 Y HA 0.646 5.195 4.550 -0.003 0.000 0.345 199 Y C 1.893 177.799 175.900 0.010 0.000 1.334 199 Y CA 0.355 58.430 58.100 -0.041 0.000 0.933 199 Y CB 0.573 39.029 38.460 -0.007 0.000 1.250 199 Y HN 0.762 nan 8.280 nan 0.000 0.831 200 G N -0.758 108.199 108.800 0.262 0.000 3.969 200 G HA2 0.120 4.078 3.960 -0.003 0.000 0.291 200 G HA3 0.120 4.078 3.960 -0.003 0.000 0.291 200 G C -0.086 174.915 174.900 0.168 0.000 1.016 200 G CA 0.195 45.396 45.100 0.168 0.000 0.819 200 G HN 0.575 nan 8.290 nan 0.000 0.493 201 D N -0.174 120.348 120.400 0.204 0.000 2.725 201 D HA -0.026 4.612 4.640 -0.003 0.000 0.269 201 D C 1.193 177.626 176.300 0.221 0.000 1.018 201 D CA 0.548 54.663 54.000 0.191 0.000 0.956 201 D CB -0.460 40.459 40.800 0.199 0.000 1.141 201 D HN 0.221 nan 8.370 nan 0.000 0.478 202 V N 0.402 120.489 119.914 0.288 0.000 2.385 202 V HA 0.649 4.768 4.120 -0.003 0.000 0.269 202 V C -0.043 176.351 176.094 0.499 0.000 1.043 202 V CA -0.817 61.719 62.300 0.394 0.000 0.906 202 V CB 0.964 33.102 31.823 0.524 0.000 0.995 202 V HN 0.163 nan 8.190 nan 0.000 0.467 203 V N 5.871 125.946 119.914 0.267 0.000 2.851 203 V HA 0.525 4.643 4.120 -0.003 0.000 0.290 203 V C -2.796 173.281 176.094 -0.028 0.000 1.330 203 V CA -1.348 61.071 62.300 0.199 0.000 0.944 203 V CB 2.822 34.764 31.823 0.198 0.000 1.090 203 V HN 0.862 nan 8.190 nan 0.000 0.436 204 P HA 0.283 nan 4.420 nan 0.000 0.264 204 P C 0.339 177.596 177.300 -0.071 0.000 1.193 204 P CA 0.770 63.758 63.100 -0.186 0.000 0.763 204 P CB 1.315 32.879 31.700 -0.227 0.000 0.810 205 A N 3.130 125.909 122.820 -0.068 0.000 1.861 205 A HA 0.024 4.343 4.320 -0.003 0.000 0.212 205 A C 0.845 178.406 177.584 -0.039 0.000 1.199 205 A CA 1.178 53.193 52.037 -0.037 0.000 0.613 205 A CB -1.027 17.951 19.000 -0.036 0.000 0.846 205 A HN 0.493 nan 8.150 nan 0.000 0.446 206 T N 2.544 117.064 114.554 -0.057 0.000 2.853 206 T HA 0.247 4.595 4.350 -0.003 0.000 0.298 206 T C -1.496 173.176 174.700 -0.046 0.000 0.978 206 T CA -0.520 61.548 62.100 -0.052 0.000 1.152 206 T CB 1.102 69.930 68.868 -0.067 0.000 0.914 206 T HN 0.285 nan 8.240 nan 0.000 0.539 207 P HA -0.127 nan 4.420 nan 0.000 0.220 207 P C 1.454 178.740 177.300 -0.024 0.000 1.144 207 P CA 1.120 64.212 63.100 -0.015 0.000 0.800 207 P CB 0.045 31.741 31.700 -0.006 0.000 0.772 208 I N -0.103 120.443 120.570 -0.040 0.000 2.226 208 I HA -0.158 4.010 4.170 -0.003 0.000 0.245 208 I C 2.761 178.844 176.117 -0.056 0.000 1.100 208 I CA 1.783 63.055 61.300 -0.047 0.000 1.374 208 I CB -1.376 36.589 38.000 -0.057 0.000 1.057 208 I HN 0.006 nan 8.210 nan 0.000 0.413 209 G N 1.301 110.050 108.800 -0.085 0.000 2.418 209 G HA2 -0.222 3.736 3.960 -0.003 0.000 0.217 209 G HA3 -0.222 3.736 3.960 -0.003 0.000 0.217 209 G C 1.699 176.540 174.900 -0.098 0.000 1.158 209 G CA 0.563 45.580 45.100 -0.139 0.000 0.771 209 G HN 0.357 nan 8.290 nan 0.000 0.545 210 K N 0.205 120.580 120.400 -0.042 0.000 2.103 210 K HA -0.029 4.289 4.320 -0.003 0.000 0.207 210 K C 2.466 179.104 176.600 0.063 0.000 1.048 210 K CA 1.006 57.317 56.287 0.040 0.000 0.930 210 K CB -0.386 32.139 32.500 0.042 0.000 0.716 210 K HN 0.229 nan 8.250 nan 0.000 0.444 211 V N 2.396 122.324 119.914 0.024 0.000 2.214 211 V HA -0.276 3.842 4.120 -0.003 0.000 0.244 211 V C 2.241 178.362 176.094 0.045 0.000 1.045 211 V CA 2.022 64.335 62.300 0.022 0.000 0.993 211 V CB -0.534 31.282 31.823 -0.011 0.000 0.633 211 V HN 0.263 nan 8.190 nan 0.000 0.449 212 I N 0.992 121.581 120.570 0.030 0.000 2.381 212 I HA -0.234 3.935 4.170 -0.003 0.000 0.255 212 I C 2.530 178.730 176.117 0.139 0.000 1.140 212 I CA 1.645 62.980 61.300 0.060 0.000 1.404 212 I CB -1.259 36.761 38.000 0.034 0.000 1.075 212 I HN 0.454 nan 8.210 nan 0.000 0.433 213 G N 1.927 110.837 108.800 0.183 0.000 2.446 213 G HA2 -0.218 3.741 3.960 -0.003 0.000 0.217 213 G HA3 -0.218 3.741 3.960 -0.003 0.000 0.217 213 G C 1.667 176.730 174.900 0.272 0.000 1.168 213 G CA 0.852 46.205 45.100 0.421 0.000 0.771 213 G HN 0.417 nan 8.290 nan 0.000 0.551 214 I N 1.412 122.083 120.570 0.168 0.000 2.315 214 I HA -0.255 3.913 4.170 -0.003 0.000 0.251 214 I C 3.176 179.347 176.117 0.090 0.000 1.125 214 I CA 1.025 62.390 61.300 0.109 0.000 1.392 214 I CB -0.207 37.842 38.000 0.081 0.000 1.065 214 I HN 0.277 nan 8.210 nan 0.000 0.424 215 A N 0.499 123.380 122.820 0.102 0.000 1.855 215 A HA -0.074 4.245 4.320 -0.003 0.000 0.213 215 A C 2.412 180.057 177.584 0.102 0.000 1.195 215 A CA 1.162 53.253 52.037 0.089 0.000 0.610 215 A CB -0.914 18.138 19.000 0.088 0.000 0.837 215 A HN 0.151 nan 8.150 nan 0.000 0.444 216 V N 1.656 121.663 119.914 0.155 0.000 2.218 216 V HA -0.466 3.652 4.120 -0.003 0.000 0.251 216 V C 2.877 179.006 176.094 0.057 0.000 1.057 216 V CA 3.052 65.448 62.300 0.160 0.000 1.022 216 V CB -1.205 30.806 31.823 0.314 0.000 0.645 216 V HN 0.803 nan 8.190 nan 0.000 0.451 217 M N -0.627 118.980 119.600 0.012 0.000 2.149 217 M HA -0.196 4.283 4.480 -0.003 0.000 0.261 217 M C 2.288 178.575 176.300 -0.022 0.000 1.064 217 M CA 2.150 57.416 55.300 -0.058 0.000 1.102 217 M CB -0.901 31.646 32.600 -0.088 0.000 1.369 217 M HN 0.319 nan 8.290 nan 0.000 0.408 218 L N 0.408 121.639 121.223 0.012 0.000 2.187 218 L HA -0.166 4.172 4.340 -0.003 0.000 0.213 218 L C 1.824 178.700 176.870 0.010 0.000 1.100 218 L CA 1.456 56.304 54.840 0.014 0.000 0.765 218 L CB -0.191 41.886 42.059 0.030 0.000 0.904 218 L HN 0.488 nan 8.230 nan 0.000 0.437 219 T N -1.632 112.932 114.554 0.017 0.000 3.115 219 T HA 0.073 4.422 4.350 -0.003 0.000 0.235 219 T C 1.623 176.319 174.700 -0.007 0.000 0.999 219 T CA 0.487 62.596 62.100 0.016 0.000 1.276 219 T CB -0.715 68.179 68.868 0.043 0.000 0.967 219 T HN 0.415 nan 8.240 nan 0.000 0.420 220 G N 2.040 110.834 108.800 -0.010 0.000 2.663 220 G HA2 -0.297 3.661 3.960 -0.003 0.000 0.222 220 G HA3 -0.297 3.661 3.960 -0.003 0.000 0.222 220 G C 1.472 176.338 174.900 -0.056 0.000 1.146 220 G CA 1.435 46.510 45.100 -0.041 0.000 0.764 220 G HN 0.505 nan 8.290 nan 0.000 0.608 221 I N 1.369 121.903 120.570 -0.060 0.000 2.045 221 I HA -0.254 3.914 4.170 -0.003 0.000 0.233 221 I C 3.259 179.350 176.117 -0.043 0.000 1.048 221 I CA 1.870 63.134 61.300 -0.061 0.000 1.313 221 I CB -0.769 37.195 38.000 -0.059 0.000 1.043 221 I HN 0.401 nan 8.210 nan 0.000 0.393 222 S N 1.527 117.209 115.700 -0.031 0.000 2.393 222 S HA -0.336 4.132 4.470 -0.003 0.000 0.234 222 S C 2.110 176.695 174.600 -0.025 0.000 1.064 222 S CA 1.577 59.763 58.200 -0.023 0.000 1.088 222 S CB -1.065 62.126 63.200 -0.014 0.000 0.939 222 S HN 0.514 nan 8.310 nan 0.000 0.448 223 A N 1.976 124.778 122.820 -0.030 0.000 1.832 223 A HA 0.253 4.572 4.320 -0.003 0.000 0.214 223 A C 2.291 179.850 177.584 -0.041 0.000 1.204 223 A CA 1.213 53.228 52.037 -0.037 0.000 0.606 223 A CB -1.080 17.893 19.000 -0.045 0.000 0.849 223 A HN 0.540 nan 8.150 nan 0.000 0.445 224 L N -0.090 121.106 121.223 -0.045 0.000 2.270 224 L HA -0.205 4.134 4.340 -0.003 0.000 0.217 224 L C 2.290 179.142 176.870 -0.030 0.000 1.107 224 L CA 2.000 56.817 54.840 -0.039 0.000 0.772 224 L CB -0.240 41.790 42.059 -0.048 0.000 0.902 224 L HN 0.444 nan 8.230 nan 0.000 0.439 225 T N -0.516 114.019 114.554 -0.032 0.000 2.852 225 T HA -0.121 4.228 4.350 -0.003 0.000 0.256 225 T C 1.785 176.475 174.700 -0.017 0.000 1.038 225 T CA 0.976 63.061 62.100 -0.026 0.000 1.141 225 T CB -0.140 68.712 68.868 -0.027 0.000 0.869 225 T HN 0.307 nan 8.240 nan 0.000 0.439 226 L N 1.194 122.406 121.223 -0.018 0.000 2.187 226 L HA -0.083 4.255 4.340 -0.003 0.000 0.213 226 L C 2.224 179.087 176.870 -0.011 0.000 1.100 226 L CA 0.955 55.788 54.840 -0.011 0.000 0.765 226 L CB -0.272 41.778 42.059 -0.015 0.000 0.904 226 L HN 0.261 nan 8.230 nan 0.000 0.437 227 L N 0.232 121.442 121.223 -0.022 0.000 1.961 227 L HA -0.196 4.142 4.340 -0.003 0.000 0.209 227 L C 2.215 179.083 176.870 -0.003 0.000 1.075 227 L CA 1.921 56.742 54.840 -0.032 0.000 0.749 227 L CB -0.675 41.372 42.059 -0.019 0.000 0.890 227 L HN 0.109 nan 8.230 nan 0.000 0.433 228 I N 0.426 120.999 120.570 0.005 0.000 2.502 228 I HA -0.236 3.933 4.170 -0.003 0.000 0.258 228 I C 2.446 178.577 176.117 0.024 0.000 1.172 228 I CA 1.104 62.413 61.300 0.015 0.000 1.430 228 I CB -1.227 36.767 38.000 -0.010 0.000 1.086 228 I HN 0.557 nan 8.210 nan 0.000 0.440 229 G N 0.625 109.436 108.800 0.019 0.000 2.421 229 G HA2 -0.228 3.731 3.960 -0.003 0.000 0.216 229 G HA3 -0.228 3.731 3.960 -0.003 0.000 0.216 229 G C 1.651 176.583 174.900 0.053 0.000 1.171 229 G CA 1.456 46.571 45.100 0.026 0.000 0.775 229 G HN 0.313 nan 8.290 nan 0.000 0.543 230 T N 0.716 115.312 114.554 0.070 0.000 2.896 230 T HA -0.017 4.331 4.350 -0.003 0.000 0.263 230 T C 2.556 177.359 174.700 0.171 0.000 1.050 230 T CA 0.875 63.043 62.100 0.114 0.000 1.140 230 T CB -0.136 68.806 68.868 0.124 0.000 0.877 230 T HN 0.052 nan 8.240 nan 0.000 0.457 231 V N 1.610 121.637 119.914 0.190 0.000 2.282 231 V HA -0.210 3.908 4.120 -0.003 0.000 0.249 231 V C 2.727 178.948 176.094 0.212 0.000 1.057 231 V CA 2.089 64.544 62.300 0.257 0.000 1.032 231 V CB -0.925 31.017 31.823 0.199 0.000 0.645 231 V HN 0.513 nan 8.190 nan 0.000 0.447 232 S N 0.190 115.961 115.700 0.118 0.000 2.354 232 S HA -0.287 4.182 4.470 -0.003 0.000 0.219 232 S C 2.150 176.838 174.600 0.146 0.000 1.035 232 S CA 2.027 60.279 58.200 0.086 0.000 1.037 232 S CB -0.673 62.540 63.200 0.022 0.000 0.956 232 S HN 0.680 nan 8.310 nan 0.000 0.428 233 N N 1.120 119.884 118.700 0.107 0.000 2.037 233 N HA -0.206 4.532 4.740 -0.003 0.000 0.196 233 N C 2.004 177.578 175.510 0.106 0.000 1.034 233 N CA 2.174 55.280 53.050 0.094 0.000 0.861 233 N CB -0.631 37.901 38.487 0.075 0.000 1.039 233 N HN 0.623 nan 8.380 nan 0.000 0.427 234 M N -0.745 118.924 119.600 0.115 0.000 2.149 234 M HA -0.199 4.280 4.480 -0.003 0.000 0.261 234 M C 1.870 178.204 176.300 0.056 0.000 1.064 234 M CA 1.363 56.705 55.300 0.069 0.000 1.102 234 M CB -0.337 32.297 32.600 0.055 0.000 1.369 234 M HN 0.129 nan 8.290 nan 0.000 0.408 235 F N 1.438 121.380 119.950 -0.013 0.000 2.202 235 F HA -0.203 4.323 4.527 -0.003 0.000 0.301 235 F C 1.294 177.084 175.800 -0.018 0.000 1.082 235 F CA 1.304 59.291 58.000 -0.022 0.000 1.313 235 F CB 0.034 39.027 39.000 -0.011 0.000 1.024 235 F HN 0.355 nan 8.300 nan 0.000 0.495 236 Q N 1.187 121.079 119.800 0.153 0.000 2.430 236 Q HA 0.471 4.809 4.340 -0.003 0.000 0.245 236 Q C -0.745 175.269 176.000 0.023 0.000 1.021 236 Q CA -0.573 55.279 55.803 0.082 0.000 0.867 236 Q CB 1.318 30.112 28.738 0.093 0.000 1.210 236 Q HN 0.014 nan 8.270 nan 0.000 0.487 237 K N 0.000 120.389 120.400 -0.018 0.000 2.780 237 K HA 0.000 4.318 4.320 -0.003 0.000 0.191 237 K CA 0.000 56.270 56.287 -0.028 0.000 0.838 237 K CB 0.000 32.482 32.500 -0.030 0.000 1.064 237 K HN 0.000 nan 8.250 nan 0.000 0.543