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 2j4k_1_E DATA FIRST_RESID 1 DATA SEQUENCE MNIILKISGK FFDEDNXXXX XVLRQSIKEL ADNGFRVGIV TGGGSTARRY DATA SEQUENCE IKLAREIGIG EAYLDLLGIW ASRLNAYLVM FSLQDLAYMH VPQSLEEFIQ DATA SEQUENCE DWSHGKVVVT GGFQPGQSTA AVAALVAEAS SSKTLVVATN VDGVYEKDPR DATA SEQUENCE IYADVKLIPH LTTQDLRKIL EGSQSVQAGT YELLDPLAIK IVERSKIRVI DATA SEQUENCE VMNYRKLNRI IDILKGEEVS SIIEPV VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.331 176.300 0.052 0.000 1.140 1 M CA 0.000 55.204 55.300 -0.160 0.000 0.988 1 M CB 0.000 32.380 32.600 -0.367 0.000 1.302 2 N N 2.469 121.275 118.700 0.177 0.000 2.443 2 N HA 0.831 5.568 4.740 -0.005 0.000 0.295 2 N C -1.346 174.321 175.510 0.261 0.000 1.076 2 N CA -0.457 52.778 53.050 0.307 0.000 0.919 2 N CB 2.180 40.877 38.487 0.351 0.000 1.176 2 N HN 0.833 nan 8.380 nan 0.000 0.487 3 I N 1.136 121.872 120.570 0.276 0.000 2.802 3 I HA 0.429 4.596 4.170 -0.005 0.000 0.298 3 I C -1.539 174.635 176.117 0.095 0.000 1.176 3 I CA -0.757 60.644 61.300 0.167 0.000 1.025 3 I CB 1.702 39.812 38.000 0.183 0.000 1.243 3 I HN 0.211 nan 8.210 nan 0.000 0.424 4 I N 7.001 127.576 120.570 0.008 0.000 2.493 4 I HA 0.428 4.595 4.170 -0.005 0.000 0.298 4 I C -0.729 175.365 176.117 -0.038 0.000 0.998 4 I CA -0.745 60.531 61.300 -0.039 0.000 1.137 4 I CB 1.767 39.689 38.000 -0.129 0.000 1.310 4 I HN 0.466 nan 8.210 nan 0.000 0.445 5 L N 5.604 126.805 121.223 -0.037 0.000 2.343 5 L HA 0.392 4.728 4.340 -0.005 0.000 0.278 5 L C -0.537 176.288 176.870 -0.076 0.000 0.996 5 L CA -0.869 53.940 54.840 -0.052 0.000 0.831 5 L CB 1.413 43.446 42.059 -0.043 0.000 1.232 5 L HN 0.543 nan 8.230 nan 0.000 0.413 6 K N 6.120 126.471 120.400 -0.081 0.000 2.253 6 K HA 0.395 4.712 4.320 -0.005 0.000 0.277 6 K C -0.921 175.638 176.600 -0.069 0.000 1.053 6 K CA -0.346 55.890 56.287 -0.084 0.000 0.892 6 K CB 0.640 33.088 32.500 -0.087 0.000 1.102 6 K HN 0.408 nan 8.250 nan 0.000 0.469 7 I N 3.850 124.374 120.570 -0.078 0.000 2.297 7 I HA 0.118 4.285 4.170 -0.005 0.000 0.291 7 I C 0.450 176.593 176.117 0.044 0.000 1.033 7 I CA -0.280 60.946 61.300 -0.123 0.000 1.253 7 I CB 0.461 38.272 38.000 -0.314 0.000 1.396 7 I HN 0.748 nan 8.210 nan 0.000 0.476 8 S N 4.412 120.175 115.700 0.106 0.000 2.559 8 S HA 0.110 4.577 4.470 -0.005 0.000 0.282 8 S C 1.611 176.388 174.600 0.295 0.000 1.336 8 S CA 0.361 58.681 58.200 0.199 0.000 1.037 8 S CB 0.927 64.288 63.200 0.268 0.000 0.853 8 S HN 0.861 nan 8.310 nan 0.000 0.523 9 G N 3.143 112.117 108.800 0.290 0.000 2.432 9 G HA2 -0.166 3.790 3.960 -0.005 0.000 0.219 9 G HA3 -0.166 3.790 3.960 -0.005 0.000 0.219 9 G C 1.328 176.446 174.900 0.364 0.000 1.135 9 G CA 0.628 45.947 45.100 0.366 0.000 0.767 9 G HN 0.826 nan 8.290 nan 0.000 0.550 10 K N -0.466 120.110 120.400 0.292 0.000 2.211 10 K HA -0.087 4.229 4.320 -0.005 0.000 0.204 10 K C 2.030 178.731 176.600 0.170 0.000 1.047 10 K CA 0.918 57.355 56.287 0.251 0.000 0.935 10 K CB -0.297 32.373 32.500 0.284 0.000 0.728 10 K HN 0.389 nan 8.250 nan 0.000 0.452 11 F N 0.698 120.551 119.950 -0.162 0.000 2.202 11 F HA -0.193 4.330 4.527 -0.006 0.000 0.301 11 F C 1.230 176.629 175.800 -0.668 0.000 1.082 11 F CA 1.438 58.953 58.000 -0.807 0.000 1.313 11 F CB -0.037 38.266 39.000 -1.163 0.000 1.024 11 F HN -0.104 nan 8.300 nan 0.000 0.495 12 F N -0.272 119.685 119.950 0.012 0.000 2.765 12 F HA 0.091 4.616 4.527 -0.004 0.000 0.302 12 F C 1.542 177.314 175.800 -0.046 0.000 1.111 12 F CA 0.029 58.005 58.000 -0.042 0.000 1.359 12 F CB -0.311 38.737 39.000 0.080 0.000 1.097 12 F HN -0.091 nan 8.300 nan 0.000 0.577 13 D N 0.032 120.483 120.400 0.086 0.000 2.354 13 D HA 0.015 4.652 4.640 -0.005 0.000 0.209 13 D C 0.969 177.273 176.300 0.007 0.000 1.015 13 D CA 0.391 54.434 54.000 0.071 0.000 0.867 13 D CB 0.140 40.996 40.800 0.093 0.000 0.933 13 D HN 0.374 nan 8.370 nan 0.000 0.520 14 E N 0.626 120.783 120.200 -0.071 0.000 3.655 14 E HA 0.107 4.454 4.350 -0.005 0.000 0.280 14 E C 0.054 176.602 176.600 -0.087 0.000 1.425 14 E CA -0.185 56.164 56.400 -0.084 0.000 1.341 14 E CB 0.362 29.978 29.700 -0.139 0.000 1.349 14 E HN 0.024 nan 8.360 nan 0.000 0.775 15 D N -0.868 119.480 120.400 -0.087 0.000 2.463 15 D HA 0.154 4.791 4.640 -0.005 0.000 0.224 15 D C -0.180 176.067 176.300 -0.088 0.000 1.174 15 D CA -0.305 53.656 54.000 -0.066 0.000 0.829 15 D CB 0.196 40.974 40.800 -0.036 0.000 0.993 15 D HN 0.203 nan 8.370 nan 0.000 0.497 23 L N 0.572 121.866 121.223 0.117 0.000 2.781 23 L HA 0.512 4.848 4.340 -0.005 0.000 0.245 23 L C 2.063 178.959 176.870 0.043 0.000 1.118 23 L CA 1.365 56.233 54.840 0.046 0.000 0.918 23 L CB 0.006 42.039 42.059 -0.043 0.000 1.246 23 L HN 0.155 nan 8.230 nan 0.000 0.526 24 R N 0.778 121.316 120.500 0.063 0.000 2.154 24 R HA -0.205 4.132 4.340 -0.005 0.000 0.248 24 R C 1.962 178.291 176.300 0.048 0.000 1.155 24 R CA 2.263 58.399 56.100 0.059 0.000 0.979 24 R CB -0.557 29.784 30.300 0.068 0.000 0.869 24 R HN 0.713 nan 8.270 nan 0.000 0.452 25 Q N 0.069 119.896 119.800 0.045 0.000 1.975 25 Q HA -0.154 4.183 4.340 -0.005 0.000 0.205 25 Q C 2.013 178.030 176.000 0.028 0.000 0.990 25 Q CA 2.224 58.048 55.803 0.037 0.000 0.845 25 Q CB -1.151 27.609 28.738 0.037 0.000 0.913 25 Q HN 0.516 nan 8.270 nan 0.000 0.420 26 S N 1.429 117.141 115.700 0.020 0.000 2.382 26 S HA -0.109 4.358 4.470 -0.005 0.000 0.228 26 S C 2.249 176.854 174.600 0.008 0.000 1.027 26 S CA 1.167 59.369 58.200 0.004 0.000 0.991 26 S CB -0.806 62.387 63.200 -0.012 0.000 0.823 26 S HN 0.356 nan 8.310 nan 0.000 0.469 27 I N 1.895 122.478 120.570 0.023 0.000 2.194 27 I HA -0.241 3.926 4.170 -0.005 0.000 0.246 27 I C 2.757 178.904 176.117 0.050 0.000 1.093 27 I CA 1.586 62.910 61.300 0.041 0.000 1.355 27 I CB -0.416 37.616 38.000 0.053 0.000 1.046 27 I HN 0.321 nan 8.210 nan 0.000 0.413 28 K N 0.427 120.854 120.400 0.045 0.000 2.057 28 K HA -0.184 4.133 4.320 -0.005 0.000 0.207 28 K C 2.081 178.710 176.600 0.049 0.000 1.049 28 K CA 1.296 57.611 56.287 0.047 0.000 0.931 28 K CB -0.102 32.423 32.500 0.041 0.000 0.714 28 K HN 0.368 nan 8.250 nan 0.000 0.440 29 E N 0.908 121.130 120.200 0.037 0.000 2.017 29 E HA -0.172 4.175 4.350 -0.005 0.000 0.193 29 E C 2.206 178.837 176.600 0.051 0.000 0.997 29 E CA 0.987 57.407 56.400 0.034 0.000 0.804 29 E CB -0.182 29.524 29.700 0.011 0.000 0.757 29 E HN 0.217 nan 8.360 nan 0.000 0.448 30 L N 0.767 122.001 121.223 0.019 0.000 2.021 30 L HA -0.288 4.049 4.340 -0.005 0.000 0.215 30 L C 2.656 179.652 176.870 0.209 0.000 1.074 30 L CA 1.390 56.243 54.840 0.022 0.000 0.760 30 L CB -0.604 41.431 42.059 -0.040 0.000 0.889 30 L HN 0.150 nan 8.230 nan 0.000 0.433 31 A N -0.086 122.822 122.820 0.147 0.000 1.873 31 A HA -0.334 3.983 4.320 -0.005 0.000 0.218 31 A C 1.989 179.652 177.584 0.132 0.000 1.193 31 A CA 2.333 54.453 52.037 0.140 0.000 0.629 31 A CB -0.831 18.222 19.000 0.088 0.000 0.826 31 A HN 0.478 nan 8.150 nan 0.000 0.447 32 D N -0.389 120.076 120.400 0.108 0.000 2.309 32 D HA -0.092 4.545 4.640 -0.005 0.000 0.212 32 D C 1.156 177.526 176.300 0.116 0.000 0.968 32 D CA 0.896 54.949 54.000 0.089 0.000 0.882 32 D CB -0.218 40.622 40.800 0.067 0.000 0.918 32 D HN 0.396 nan 8.370 nan 0.000 0.503 33 N N -0.493 118.328 118.700 0.202 0.000 2.313 33 N HA 0.124 4.861 4.740 -0.005 0.000 0.207 33 N C 0.800 176.433 175.510 0.204 0.000 1.141 33 N CA 0.727 53.937 53.050 0.267 0.000 0.830 33 N CB 0.831 39.569 38.487 0.417 0.000 1.008 33 N HN 0.276 nan 8.380 nan 0.000 0.481 34 G N 0.686 109.551 108.800 0.108 0.000 2.160 34 G HA2 -0.264 3.693 3.960 -0.005 0.000 0.244 34 G HA3 -0.264 3.693 3.960 -0.005 0.000 0.244 34 G C -0.361 174.429 174.900 -0.183 0.000 1.022 34 G CA -0.261 44.802 45.100 -0.062 0.000 0.741 34 G HN 0.243 nan 8.290 nan 0.000 0.508 35 F N 0.316 120.292 119.950 0.044 0.000 2.469 35 F HA 0.648 5.172 4.527 -0.006 0.000 0.332 35 F C 1.009 176.857 175.800 0.080 0.000 1.103 35 F CA -0.881 57.159 58.000 0.068 0.000 0.979 35 F CB 1.347 40.388 39.000 0.069 0.000 1.137 35 F HN -0.076 nan 8.300 nan 0.000 0.463 36 R N 1.862 122.535 120.500 0.289 0.000 2.428 36 R HA 0.725 5.062 4.340 -0.005 0.000 0.294 36 R C -1.282 175.272 176.300 0.424 0.000 1.000 36 R CA -0.808 55.440 56.100 0.246 0.000 0.960 36 R CB 1.969 32.369 30.300 0.167 0.000 1.076 36 R HN 0.406 nan 8.270 nan 0.000 0.475 37 V N 1.401 121.544 119.914 0.382 0.000 2.604 37 V HA 0.577 4.694 4.120 -0.005 0.000 0.305 37 V C 0.274 176.685 176.094 0.528 0.000 1.043 37 V CA -0.779 61.752 62.300 0.385 0.000 0.888 37 V CB 2.072 34.022 31.823 0.212 0.000 0.995 37 V HN 0.956 nan 8.190 nan 0.000 0.429 38 G N 3.814 112.860 108.800 0.411 0.000 2.452 38 G HA2 0.811 4.768 3.960 -0.005 0.000 0.324 38 G HA3 0.811 4.768 3.960 -0.005 0.000 0.324 38 G C -1.212 173.784 174.900 0.160 0.000 1.214 38 G CA -0.542 44.786 45.100 0.380 0.000 0.947 38 G HN 0.583 nan 8.290 nan 0.000 0.478 39 I N 1.084 121.737 120.570 0.140 0.000 2.545 39 I HA 0.426 4.593 4.170 -0.005 0.000 0.292 39 I C -0.711 175.387 176.117 -0.031 0.000 1.040 39 I CA -1.105 60.213 61.300 0.031 0.000 1.068 39 I CB 2.539 40.559 38.000 0.034 0.000 1.251 39 I HN 0.089 nan 8.210 nan 0.000 0.424 40 V N 3.491 123.351 119.914 -0.090 0.000 2.540 40 V HA 0.518 4.635 4.120 -0.005 0.000 0.302 40 V C -0.025 176.009 176.094 -0.101 0.000 1.035 40 V CA -0.530 61.682 62.300 -0.147 0.000 0.873 40 V CB 2.121 33.811 31.823 -0.221 0.000 0.992 40 V HN 0.869 nan 8.190 nan 0.000 0.428 41 T N 1.230 115.719 114.554 -0.108 0.000 2.823 41 T HA 0.744 5.090 4.350 -0.005 0.000 0.279 41 T C 0.374 175.032 174.700 -0.069 0.000 0.998 41 T CA -0.256 61.825 62.100 -0.032 0.000 0.994 41 T CB 1.680 70.478 68.868 -0.117 0.000 0.960 41 T HN 0.910 nan 8.240 nan 0.000 0.448 42 G N 0.602 109.430 108.800 0.047 0.000 2.621 42 G HA2 0.474 4.430 3.960 -0.005 0.000 0.271 42 G HA3 0.474 4.430 3.960 -0.005 0.000 0.271 42 G C 0.957 175.850 174.900 -0.011 0.000 1.236 42 G CA -0.484 44.630 45.100 0.024 0.000 0.958 42 G HN 1.036 nan 8.290 nan 0.000 0.512 43 G N -1.373 107.433 108.800 0.009 0.000 2.492 43 G HA2 0.430 4.387 3.960 -0.005 0.000 0.214 43 G HA3 0.430 4.387 3.960 -0.005 0.000 0.214 43 G C 1.200 176.141 174.900 0.067 0.000 1.147 43 G CA 0.959 46.062 45.100 0.005 0.000 0.809 43 G HN 1.888 nan 8.290 nan 0.000 0.533 44 G N 0.103 108.980 108.800 0.130 0.000 2.601 44 G HA2 -0.220 3.737 3.960 -0.005 0.000 0.261 44 G HA3 -0.220 3.737 3.960 -0.005 0.000 0.261 44 G C 1.507 176.489 174.900 0.137 0.000 1.289 44 G CA 1.337 46.537 45.100 0.166 0.000 0.920 44 G HN 1.323 nan 8.290 nan 0.000 0.571 45 S N -1.715 114.067 115.700 0.136 0.000 2.399 45 S HA -0.093 4.374 4.470 -0.005 0.000 0.231 45 S C 2.225 176.904 174.600 0.132 0.000 1.022 45 S CA 2.494 60.763 58.200 0.115 0.000 0.983 45 S CB -0.683 62.576 63.200 0.098 0.000 0.803 45 S HN 1.166 nan 8.310 nan 0.000 0.480 46 T N 2.640 117.284 114.554 0.149 0.000 2.746 46 T HA 0.078 4.425 4.350 -0.005 0.000 0.267 46 T C 2.210 177.073 174.700 0.272 0.000 1.039 46 T CA 1.368 63.597 62.100 0.214 0.000 1.142 46 T CB -0.767 68.194 68.868 0.155 0.000 0.866 46 T HN 0.645 nan 8.240 nan 0.000 0.444 47 A N 1.872 124.795 122.820 0.172 0.000 1.873 47 A HA -0.078 4.239 4.320 -0.005 0.000 0.215 47 A C 2.398 180.086 177.584 0.173 0.000 1.186 47 A CA 1.216 53.352 52.037 0.165 0.000 0.616 47 A CB -0.475 18.585 19.000 0.100 0.000 0.823 47 A HN 0.383 nan 8.150 nan 0.000 0.442 48 R N -0.961 119.620 120.500 0.134 0.000 2.096 48 R HA -0.113 4.224 4.340 -0.005 0.000 0.235 48 R C 2.520 178.873 176.300 0.087 0.000 1.127 48 R CA 1.380 57.542 56.100 0.104 0.000 0.968 48 R CB -0.334 30.017 30.300 0.085 0.000 0.861 48 R HN 0.522 nan 8.270 nan 0.000 0.440 49 R N 0.184 120.737 120.500 0.089 0.000 2.066 49 R HA -0.161 4.176 4.340 -0.005 0.000 0.232 49 R C 1.725 177.983 176.300 -0.071 0.000 1.131 49 R CA 1.609 57.708 56.100 -0.003 0.000 0.955 49 R CB -0.221 30.061 30.300 -0.030 0.000 0.851 49 R HN 0.241 nan 8.270 nan 0.000 0.432 50 Y N 0.528 120.856 120.300 0.047 0.000 2.314 50 Y HA -0.078 4.468 4.550 -0.006 0.000 0.293 50 Y C 2.202 178.135 175.900 0.056 0.000 1.129 50 Y CA 1.163 59.294 58.100 0.051 0.000 1.201 50 Y CB -0.046 38.452 38.460 0.063 0.000 0.999 50 Y HN 0.038 nan 8.280 nan 0.000 0.541 51 I N -0.095 120.584 120.570 0.182 0.000 2.252 51 I HA -0.302 3.865 4.170 -0.005 0.000 0.245 51 I C 2.506 178.670 176.117 0.079 0.000 1.102 51 I CA 1.418 62.796 61.300 0.129 0.000 1.385 51 I CB -0.315 37.752 38.000 0.111 0.000 1.064 51 I HN 0.116 nan 8.210 nan 0.000 0.414 52 K N 1.045 121.476 120.400 0.051 0.000 2.026 52 K HA -0.235 4.082 4.320 -0.005 0.000 0.208 52 K C 2.241 178.846 176.600 0.007 0.000 1.048 52 K CA 1.522 57.823 56.287 0.024 0.000 0.929 52 K CB -0.131 32.374 32.500 0.008 0.000 0.713 52 K HN 0.049 nan 8.250 nan 0.000 0.439 53 L N 1.172 122.381 121.223 -0.023 0.000 2.013 53 L HA -0.184 4.153 4.340 -0.005 0.000 0.212 53 L C 2.391 179.262 176.870 0.002 0.000 1.073 53 L CA 2.238 57.053 54.840 -0.043 0.000 0.753 53 L CB -0.886 41.099 42.059 -0.124 0.000 0.890 53 L HN 0.330 nan 8.230 nan 0.000 0.432 54 A N -1.074 121.770 122.820 0.040 0.000 1.898 54 A HA -0.237 4.080 4.320 -0.005 0.000 0.216 54 A C 2.502 180.119 177.584 0.054 0.000 1.181 54 A CA 1.710 53.785 52.037 0.063 0.000 0.620 54 A CB -0.580 18.486 19.000 0.110 0.000 0.819 54 A HN 0.441 nan 8.150 nan 0.000 0.442 55 R N 0.066 120.598 120.500 0.053 0.000 2.081 55 R HA -0.161 4.176 4.340 -0.005 0.000 0.235 55 R C 1.960 178.278 176.300 0.031 0.000 1.131 55 R CA 1.748 57.876 56.100 0.047 0.000 0.960 55 R CB -0.319 30.008 30.300 0.045 0.000 0.856 55 R HN 0.675 nan 8.270 nan 0.000 0.436 56 E N 0.447 120.659 120.200 0.021 0.000 2.171 56 E HA -0.206 4.141 4.350 -0.005 0.000 0.197 56 E C 1.715 178.322 176.600 0.011 0.000 0.997 56 E CA 1.611 58.017 56.400 0.011 0.000 0.810 56 E CB -0.241 29.459 29.700 0.001 0.000 0.738 56 E HN 0.631 nan 8.360 nan 0.000 0.467 57 I N -3.551 117.027 120.570 0.013 0.000 3.861 57 I HA 0.368 4.535 4.170 -0.005 0.000 0.329 57 I C 1.048 177.174 176.117 0.015 0.000 1.321 57 I CA 0.322 61.628 61.300 0.010 0.000 1.126 57 I CB 0.259 38.262 38.000 0.006 0.000 1.018 57 I HN 0.066 nan 8.210 nan 0.000 0.407 58 G N 1.884 110.698 108.800 0.023 0.000 2.132 58 G HA2 -0.184 3.773 3.960 -0.005 0.000 0.234 58 G HA3 -0.184 3.773 3.960 -0.005 0.000 0.234 58 G C 0.049 174.973 174.900 0.041 0.000 0.989 58 G CA -0.271 44.847 45.100 0.029 0.000 0.676 58 G HN 0.318 nan 8.290 nan 0.000 0.522 59 I N 1.950 122.551 120.570 0.051 0.000 2.618 59 I HA 0.309 4.476 4.170 -0.005 0.000 0.284 59 I C 1.705 177.896 176.117 0.125 0.000 1.146 59 I CA 0.237 61.583 61.300 0.077 0.000 1.425 59 I CB 0.056 38.108 38.000 0.088 0.000 1.383 59 I HN 0.224 nan 8.210 nan 0.000 0.562 60 G N 4.614 113.522 108.800 0.179 0.000 2.562 60 G HA2 -0.054 3.903 3.960 -0.005 0.000 0.233 60 G HA3 -0.054 3.903 3.960 -0.005 0.000 0.233 60 G C 0.916 175.924 174.900 0.179 0.000 1.266 60 G CA -0.204 45.015 45.100 0.199 0.000 0.852 60 G HN 0.781 nan 8.290 nan 0.000 0.581 61 E N 1.235 121.492 120.200 0.096 0.000 2.130 61 E HA -0.177 4.169 4.350 -0.005 0.000 0.196 61 E C 2.696 179.299 176.600 0.007 0.000 0.998 61 E CA 2.028 58.459 56.400 0.052 0.000 0.806 61 E CB -0.268 29.448 29.700 0.028 0.000 0.738 61 E HN 0.547 nan 8.360 nan 0.000 0.459 62 A N -0.654 122.123 122.820 -0.072 0.000 1.902 62 A HA -0.181 4.136 4.320 -0.005 0.000 0.217 62 A C 1.917 179.338 177.584 -0.271 0.000 1.181 62 A CA 1.597 53.495 52.037 -0.232 0.000 0.623 62 A CB -0.853 17.895 19.000 -0.421 0.000 0.818 62 A HN 0.420 nan 8.150 nan 0.000 0.443 63 Y N -0.064 120.270 120.300 0.056 0.000 2.395 63 Y HA 0.046 4.594 4.550 -0.004 0.000 0.293 63 Y C 2.075 178.026 175.900 0.084 0.000 1.123 63 Y CA 0.761 58.907 58.100 0.075 0.000 1.227 63 Y CB -0.381 38.122 38.460 0.071 0.000 1.012 63 Y HN 0.167 nan 8.280 nan 0.000 0.552 64 L N -0.546 120.784 121.223 0.178 0.000 2.093 64 L HA -0.194 4.143 4.340 -0.005 0.000 0.208 64 L C 1.836 178.769 176.870 0.104 0.000 1.085 64 L CA 1.196 56.121 54.840 0.141 0.000 0.755 64 L CB -0.410 41.713 42.059 0.107 0.000 0.904 64 L HN 0.136 nan 8.230 nan 0.000 0.435 65 D N 0.064 120.497 120.400 0.054 0.000 2.117 65 D HA -0.150 4.487 4.640 -0.005 0.000 0.197 65 D C 2.193 178.507 176.300 0.023 0.000 0.987 65 D CA 1.030 55.041 54.000 0.019 0.000 0.829 65 D CB -0.032 40.755 40.800 -0.023 0.000 0.961 65 D HN 0.075 nan 8.370 nan 0.000 0.460 66 L N 0.560 121.811 121.223 0.047 0.000 2.083 66 L HA -0.106 4.231 4.340 -0.005 0.000 0.209 66 L C 2.404 179.391 176.870 0.195 0.000 1.083 66 L CA 1.085 55.977 54.840 0.088 0.000 0.752 66 L CB -0.722 41.442 42.059 0.175 0.000 0.899 66 L HN 0.082 nan 8.230 nan 0.000 0.433 67 L N -1.537 119.817 121.223 0.219 0.000 2.056 67 L HA -0.118 4.218 4.340 -0.005 0.000 0.207 67 L C 2.484 179.446 176.870 0.154 0.000 1.078 67 L CA 1.241 56.217 54.840 0.228 0.000 0.749 67 L CB -1.153 41.039 42.059 0.221 0.000 0.901 67 L HN 0.383 nan 8.230 nan 0.000 0.433 68 G N 0.224 109.087 108.800 0.105 0.000 2.422 68 G HA2 -0.216 3.741 3.960 -0.005 0.000 0.218 68 G HA3 -0.216 3.741 3.960 -0.005 0.000 0.218 68 G C 1.592 176.493 174.900 0.001 0.000 1.146 68 G CA 0.652 45.787 45.100 0.059 0.000 0.769 68 G HN 0.270 nan 8.290 nan 0.000 0.547 69 I N -1.022 119.520 120.570 -0.046 0.000 2.179 69 I HA -0.148 4.019 4.170 -0.005 0.000 0.242 69 I C 2.602 178.604 176.117 -0.191 0.000 1.088 69 I CA 0.988 62.184 61.300 -0.173 0.000 1.357 69 I CB -0.254 37.578 38.000 -0.280 0.000 1.051 69 I HN 0.258 nan 8.210 nan 0.000 0.409 70 W N 0.694 121.972 121.300 -0.037 0.000 2.363 70 W HA -0.192 4.469 4.660 0.001 0.000 0.296 70 W C 2.743 179.206 176.519 -0.093 0.000 1.212 70 W CA 1.065 58.378 57.345 -0.053 0.000 1.260 70 W CB -0.293 29.128 29.460 -0.064 0.000 1.131 70 W HN 0.095 nan 8.180 nan 0.000 0.530 71 A N 0.218 123.098 122.820 0.100 0.000 1.902 71 A HA -0.261 4.056 4.320 -0.005 0.000 0.217 71 A C 2.046 179.601 177.584 -0.048 0.000 1.181 71 A CA 2.391 54.428 52.037 0.001 0.000 0.623 71 A CB -1.350 17.656 19.000 0.010 0.000 0.818 71 A HN 0.282 nan 8.150 nan 0.000 0.443 72 S N -0.314 115.341 115.700 -0.074 0.000 2.402 72 S HA -0.155 4.312 4.470 -0.005 0.000 0.229 72 S C 1.956 176.449 174.600 -0.179 0.000 1.021 72 S CA 1.193 59.301 58.200 -0.153 0.000 0.974 72 S CB -0.407 62.697 63.200 -0.159 0.000 0.800 72 S HN 0.610 nan 8.310 nan 0.000 0.484 73 R N 0.033 120.472 120.500 -0.101 0.000 2.115 73 R HA 0.171 4.508 4.340 -0.005 0.000 0.226 73 R C 2.258 178.600 176.300 0.070 0.000 1.100 73 R CA 0.973 57.037 56.100 -0.060 0.000 0.980 73 R CB -0.524 29.806 30.300 0.051 0.000 0.875 73 R HN 0.366 nan 8.270 nan 0.000 0.445 74 L N 1.452 122.729 121.223 0.090 0.000 2.046 74 L HA -0.155 4.182 4.340 -0.005 0.000 0.208 74 L C 1.115 177.944 176.870 -0.068 0.000 1.077 74 L CA 1.867 56.755 54.840 0.079 0.000 0.747 74 L CB -0.548 41.520 42.059 0.015 0.000 0.896 74 L HN 0.140 nan 8.230 nan 0.000 0.432 75 N N -0.901 117.639 118.700 -0.266 0.000 2.244 75 N HA -0.098 4.639 4.740 -0.005 0.000 0.183 75 N C 1.811 177.069 175.510 -0.420 0.000 1.016 75 N CA 0.859 53.550 53.050 -0.598 0.000 0.866 75 N CB -0.163 37.591 38.487 -1.222 0.000 0.980 75 N HN 0.491 nan 8.380 nan 0.000 0.430 76 A N 0.510 123.137 122.820 -0.323 0.000 1.898 76 A HA -0.139 4.178 4.320 -0.005 0.000 0.216 76 A C 1.618 178.979 177.584 -0.373 0.000 1.181 76 A CA 1.109 52.958 52.037 -0.313 0.000 0.620 76 A CB -0.816 17.959 19.000 -0.376 0.000 0.819 76 A HN 0.286 nan 8.150 nan 0.000 0.442 77 Y N -0.626 119.463 120.300 -0.352 0.000 2.224 77 Y HA -0.152 4.396 4.550 -0.003 0.000 0.289 77 Y C 2.243 177.679 175.900 -0.773 0.000 1.146 77 Y CA 1.352 59.026 58.100 -0.710 0.000 1.182 77 Y CB -0.510 37.560 38.460 -0.649 0.000 0.983 77 Y HN 0.358 nan 8.280 nan 0.000 0.524 78 L N -0.575 120.548 121.223 -0.167 0.000 1.989 78 L HA -0.172 4.165 4.340 -0.005 0.000 0.211 78 L C 2.148 179.070 176.870 0.085 0.000 1.071 78 L CA 1.630 56.492 54.840 0.038 0.000 0.749 78 L CB -1.059 41.073 42.059 0.121 0.000 0.890 78 L HN 0.040 nan 8.230 nan 0.000 0.431 79 V N -0.272 119.687 119.914 0.076 0.000 2.295 79 V HA -0.342 3.775 4.120 -0.005 0.000 0.246 79 V C 2.648 178.775 176.094 0.054 0.000 1.049 79 V CA 2.265 64.639 62.300 0.123 0.000 1.024 79 V CB -0.597 31.302 31.823 0.128 0.000 0.648 79 V HN 0.629 nan 8.190 nan 0.000 0.447 80 M N -0.656 118.904 119.600 -0.068 0.000 2.108 80 M HA -0.202 4.275 4.480 -0.005 0.000 0.261 80 M C 2.150 178.530 176.300 0.133 0.000 1.066 80 M CA 2.164 57.441 55.300 -0.039 0.000 1.107 80 M CB -0.275 32.212 32.600 -0.189 0.000 1.356 80 M HN 0.339 nan 8.290 nan 0.000 0.406 81 F N -0.261 119.751 119.950 0.103 0.000 2.216 81 F HA -0.191 4.332 4.527 -0.007 0.000 0.300 81 F C 2.650 178.496 175.800 0.077 0.000 1.085 81 F CA 0.849 58.903 58.000 0.090 0.000 1.326 81 F CB -0.382 38.676 39.000 0.097 0.000 1.027 81 F HN 0.388 nan 8.300 nan 0.000 0.497 82 S N -0.195 115.662 115.700 0.262 0.000 2.562 82 S HA 0.046 4.513 4.470 -0.005 0.000 0.221 82 S C 1.133 175.817 174.600 0.139 0.000 0.975 82 S CA 0.259 58.566 58.200 0.179 0.000 0.918 82 S CB -0.414 62.884 63.200 0.164 0.000 0.772 82 S HN 0.426 nan 8.310 nan 0.000 0.531 83 L N 0.914 122.221 121.223 0.141 0.000 2.769 83 L HA 0.291 4.628 4.340 -0.005 0.000 0.240 83 L C 0.232 177.167 176.870 0.108 0.000 1.163 83 L CA -0.341 54.565 54.840 0.110 0.000 0.962 83 L CB -0.110 42.007 42.059 0.097 0.000 1.258 83 L HN 0.276 nan 8.230 nan 0.000 0.513 84 Q N 0.929 120.803 119.800 0.125 0.000 2.348 84 Q HA -0.179 4.158 4.340 -0.005 0.000 0.331 84 Q C 0.144 176.190 176.000 0.076 0.000 1.099 84 Q CA 1.170 57.036 55.803 0.105 0.000 1.021 84 Q CB 0.312 29.106 28.738 0.094 0.000 1.166 84 Q HN 0.284 nan 8.270 nan 0.000 0.393 85 D N -0.106 120.335 120.400 0.069 0.000 2.136 85 D HA -0.241 4.395 4.640 -0.005 0.000 0.181 85 D C 0.570 176.905 176.300 0.059 0.000 1.459 85 D CA 1.584 55.619 54.000 0.057 0.000 1.512 85 D CB -0.967 39.862 40.800 0.047 0.000 1.370 85 D HN 0.467 nan 8.370 nan 0.000 0.544 86 L N -0.216 121.046 121.223 0.065 0.000 2.375 86 L HA 0.416 4.753 4.340 -0.005 0.000 0.215 86 L C 1.078 177.993 176.870 0.074 0.000 1.108 86 L CA 0.856 55.734 54.840 0.063 0.000 0.830 86 L CB -0.034 42.064 42.059 0.065 0.000 0.959 86 L HN 0.198 nan 8.230 nan 0.000 0.457 87 A N -1.320 121.554 122.820 0.089 0.000 2.340 87 A HA 0.392 4.709 4.320 -0.005 0.000 0.331 87 A C -1.330 176.332 177.584 0.129 0.000 1.140 87 A CA -0.392 51.712 52.037 0.110 0.000 0.801 87 A CB 0.528 19.591 19.000 0.105 0.000 1.234 87 A HN 0.104 nan 8.150 nan 0.000 0.469 88 Y N 2.806 123.108 120.300 0.004 0.000 2.442 88 Y HA 0.287 4.834 4.550 -0.005 0.000 0.330 88 Y C 0.396 176.307 175.900 0.018 0.000 1.129 88 Y CA -0.758 57.315 58.100 -0.045 0.000 1.365 88 Y CB 0.628 39.010 38.460 -0.131 0.000 1.233 88 Y HN 0.523 nan 8.280 nan 0.000 0.529 89 M N 8.315 127.654 119.600 -0.436 0.000 3.436 89 M HA 0.114 4.591 4.480 -0.005 0.000 0.240 89 M C -0.724 175.415 176.300 -0.268 0.000 1.469 89 M CA 0.637 55.796 55.300 -0.235 0.000 1.622 89 M CB -1.710 30.841 32.600 -0.082 0.000 1.098 89 M HN 0.670 nan 8.290 nan 0.000 0.568 90 H N 0.042 118.921 119.070 -0.318 0.000 3.123 90 H HA 0.320 4.873 4.556 -0.006 0.000 0.346 90 H C -2.075 173.215 175.328 -0.063 0.000 1.138 90 H CA -0.335 55.619 56.048 -0.157 0.000 1.273 90 H CB 1.830 31.455 29.762 -0.228 0.000 1.926 90 H HN 0.109 nan 8.280 nan 0.000 0.524 91 V N 7.566 127.143 119.914 -0.561 0.000 2.333 91 V HA 0.244 4.360 4.120 -0.005 0.000 0.274 91 V C -1.955 173.925 176.094 -0.357 0.000 1.028 91 V CA -1.347 60.685 62.300 -0.446 0.000 0.851 91 V CB 1.148 32.497 31.823 -0.789 0.000 1.000 91 V HN 0.541 nan 8.190 nan 0.000 0.456 92 P HA 0.175 nan 4.420 nan 0.000 0.271 92 P C -0.322 177.075 177.300 0.162 0.000 1.216 92 P CA -0.135 63.099 63.100 0.225 0.000 0.776 92 P CB 1.034 32.967 31.700 0.387 0.000 0.881 93 Q N 0.473 120.323 119.800 0.084 0.000 2.282 93 Q HA 0.145 4.482 4.340 -0.005 0.000 0.206 93 Q C 0.448 176.395 176.000 -0.087 0.000 0.878 93 Q CA 0.096 55.917 55.803 0.031 0.000 0.944 93 Q CB 0.403 29.120 28.738 -0.035 0.000 1.100 93 Q HN 0.603 nan 8.270 nan 0.000 0.509 94 S N -1.442 114.010 115.700 -0.413 0.000 2.596 94 S HA 0.271 4.738 4.470 -0.005 0.000 0.270 94 S C 0.147 173.963 174.600 -1.306 0.000 1.155 94 S CA -0.806 56.825 58.200 -0.949 0.000 0.827 94 S CB 1.137 64.104 63.200 -0.388 0.000 1.130 94 S HN 0.066 nan 8.310 nan 0.000 0.467 95 L N 1.397 121.832 121.223 -1.314 0.000 2.083 95 L HA 0.052 4.388 4.340 -0.005 0.000 0.209 95 L C 2.328 179.106 176.870 -0.155 0.000 1.083 95 L CA 1.996 56.495 54.840 -0.569 0.000 0.752 95 L CB -0.987 40.935 42.059 -0.229 0.000 0.899 95 L HN 0.902 nan 8.230 nan 0.000 0.433 96 E N -0.609 119.487 120.200 -0.174 0.000 2.077 96 E HA -0.236 4.111 4.350 -0.005 0.000 0.193 96 E C 2.022 178.614 176.600 -0.014 0.000 0.989 96 E CA 1.489 57.852 56.400 -0.061 0.000 0.800 96 E CB -0.174 29.487 29.700 -0.066 0.000 0.746 96 E HN 0.634 nan 8.360 nan 0.000 0.452 97 E N 0.135 120.318 120.200 -0.027 0.000 2.150 97 E HA -0.157 4.190 4.350 -0.005 0.000 0.193 97 E C 1.846 178.522 176.600 0.128 0.000 0.985 97 E CA 0.531 56.969 56.400 0.064 0.000 0.814 97 E CB -0.129 29.643 29.700 0.119 0.000 0.752 97 E HN 0.196 nan 8.360 nan 0.000 0.466 98 F N 1.563 121.524 119.950 0.019 0.000 2.134 98 F HA -0.160 4.363 4.527 -0.006 0.000 0.299 98 F C 2.002 177.890 175.800 0.148 0.000 1.097 98 F CA 1.153 59.228 58.000 0.125 0.000 1.264 98 F CB -0.102 38.980 39.000 0.136 0.000 1.001 98 F HN -0.110 nan 8.300 nan 0.000 0.479 99 I N 0.303 120.928 120.570 0.092 0.000 2.208 99 I HA -0.357 3.809 4.170 -0.005 0.000 0.245 99 I C 2.590 178.694 176.117 -0.022 0.000 1.097 99 I CA 1.930 63.253 61.300 0.039 0.000 1.363 99 I CB -0.624 37.422 38.000 0.078 0.000 1.051 99 I HN 0.342 nan 8.210 nan 0.000 0.413 100 Q N 0.875 120.664 119.800 -0.019 0.000 2.046 100 Q HA -0.242 4.095 4.340 -0.005 0.000 0.200 100 Q C 1.737 177.718 176.000 -0.032 0.000 0.975 100 Q CA 1.958 57.738 55.803 -0.037 0.000 0.836 100 Q CB 0.046 28.780 28.738 -0.006 0.000 0.896 100 Q HN 0.404 nan 8.270 nan 0.000 0.428 101 D N 0.152 120.554 120.400 0.003 0.000 2.104 101 D HA -0.213 4.423 4.640 -0.005 0.000 0.194 101 D C 1.350 177.622 176.300 -0.047 0.000 0.994 101 D CA 1.026 55.031 54.000 0.008 0.000 0.830 101 D CB -0.744 40.149 40.800 0.155 0.000 0.959 101 D HN 0.496 nan 8.370 nan 0.000 0.452 102 W N 1.390 122.419 121.300 -0.451 0.000 2.387 102 W HA -0.171 4.486 4.660 -0.006 0.000 0.272 102 W C 1.966 178.348 176.519 -0.229 0.000 1.224 102 W CA 1.028 58.118 57.345 -0.426 0.000 1.210 102 W CB -0.036 29.039 29.460 -0.642 0.000 1.125 102 W HN -0.075 nan 8.180 nan 0.000 0.572 103 S N -0.134 115.465 115.700 -0.169 0.000 2.469 103 S HA -0.197 4.270 4.470 -0.005 0.000 0.238 103 S C 0.993 175.330 174.600 -0.438 0.000 0.998 103 S CA 1.268 59.292 58.200 -0.293 0.000 0.957 103 S CB -0.388 62.632 63.200 -0.300 0.000 0.764 103 S HN 0.398 nan 8.310 nan 0.000 0.514 104 H N -0.102 118.704 119.070 -0.440 0.000 2.556 104 H HA 0.294 4.847 4.556 -0.005 0.000 0.268 104 H C 1.753 176.879 175.328 -0.337 0.000 0.996 104 H CA 0.461 56.261 56.048 -0.413 0.000 1.157 104 H CB -0.285 29.104 29.762 -0.621 0.000 1.355 104 H HN 0.417 nan 8.280 nan 0.000 0.597 105 G N -0.034 108.563 108.800 -0.339 0.000 2.162 105 G HA2 -0.323 3.634 3.960 -0.005 0.000 0.260 105 G HA3 -0.323 3.634 3.960 -0.005 0.000 0.260 105 G C 0.344 175.064 174.900 -0.301 0.000 0.976 105 G CA 0.440 45.325 45.100 -0.358 0.000 0.655 105 G HN 0.419 nan 8.290 nan 0.000 0.533 106 K N -0.809 119.444 120.400 -0.243 0.000 2.303 106 K HA 0.699 5.016 4.320 -0.005 0.000 0.233 106 K C 0.541 177.078 176.600 -0.105 0.000 1.046 106 K CA -0.947 55.274 56.287 -0.111 0.000 0.895 106 K CB 1.852 34.368 32.500 0.026 0.000 1.220 106 K HN 0.006 nan 8.250 nan 0.000 0.470 107 V N 1.795 121.727 119.914 0.030 0.000 2.740 107 V HA 0.077 4.194 4.120 -0.005 0.000 0.303 107 V C -0.292 175.929 176.094 0.212 0.000 1.054 107 V CA -0.167 62.216 62.300 0.138 0.000 1.106 107 V CB 1.073 32.979 31.823 0.137 0.000 0.957 107 V HN 0.342 nan 8.190 nan 0.000 0.486 108 V N 5.438 125.563 119.914 0.353 0.000 2.540 108 V HA 0.469 4.586 4.120 -0.005 0.000 0.302 108 V C -0.280 176.003 176.094 0.314 0.000 1.035 108 V CA -0.567 61.952 62.300 0.365 0.000 0.873 108 V CB 1.988 34.100 31.823 0.482 0.000 0.992 108 V HN 0.594 nan 8.190 nan 0.000 0.428 109 V N 3.563 123.583 119.914 0.177 0.000 2.459 109 V HA 0.731 4.847 4.120 -0.005 0.000 0.295 109 V C 0.088 176.189 176.094 0.012 0.000 1.029 109 V CA -0.197 62.141 62.300 0.063 0.000 0.874 109 V CB 1.786 33.585 31.823 -0.040 0.000 0.985 109 V HN 0.948 nan 8.190 nan 0.000 0.438 110 T N 2.639 117.181 114.554 -0.021 0.000 2.883 110 T HA 0.792 5.139 4.350 -0.005 0.000 0.296 110 T C 0.164 174.747 174.700 -0.195 0.000 1.117 110 T CA 0.345 62.406 62.100 -0.066 0.000 1.006 110 T CB 1.936 70.848 68.868 0.074 0.000 1.191 110 T HN 0.929 nan 8.240 nan 0.000 0.508 111 G N 0.460 109.119 108.800 -0.234 0.000 3.135 111 G HA2 0.679 4.636 3.960 -0.005 0.000 0.159 111 G HA3 0.679 4.636 3.960 -0.005 0.000 0.159 111 G C 0.416 175.084 174.900 -0.388 0.000 1.244 111 G CA -0.160 44.771 45.100 -0.281 0.000 0.965 111 G HN 0.973 nan 8.290 nan 0.000 0.599 112 G N -1.627 106.975 108.800 -0.330 0.000 2.606 112 G HA2 0.420 4.377 3.960 -0.005 0.000 0.252 112 G HA3 0.420 4.377 3.960 -0.005 0.000 0.252 112 G C -0.252 174.535 174.900 -0.188 0.000 1.206 112 G CA -0.120 44.770 45.100 -0.349 0.000 0.861 112 G HN 0.191 nan 8.290 nan 0.000 0.561 113 F N -1.301 118.544 119.950 -0.174 0.000 2.537 113 F HA 0.365 4.888 4.527 -0.006 0.000 0.275 113 F C 1.060 176.775 175.800 -0.141 0.000 0.947 113 F CA 0.050 57.957 58.000 -0.154 0.000 1.238 113 F CB -0.085 38.846 39.000 -0.115 0.000 1.071 113 F HN 0.404 nan 8.300 nan 0.000 0.749 114 Q N 0.486 120.342 119.800 0.094 0.000 2.379 114 Q HA 0.392 4.729 4.340 -0.005 0.000 0.278 114 Q C -2.907 173.075 176.000 -0.028 0.000 1.068 114 Q CA -2.083 53.729 55.803 0.014 0.000 0.816 114 Q CB 2.886 31.642 28.738 0.031 0.000 1.387 114 Q HN -0.163 nan 8.270 nan 0.000 0.413 115 P HA 0.106 nan 4.420 nan 0.000 0.268 115 P C 0.050 177.324 177.300 -0.044 0.000 1.208 115 P CA 1.442 64.508 63.100 -0.056 0.000 0.777 115 P CB 0.491 32.143 31.700 -0.080 0.000 0.875 116 G N 0.244 109.020 108.800 -0.041 0.000 2.141 116 G HA2 -0.173 3.784 3.960 -0.005 0.000 0.242 116 G HA3 -0.173 3.784 3.960 -0.005 0.000 0.242 116 G C -0.106 174.770 174.900 -0.039 0.000 0.982 116 G CA 0.342 45.421 45.100 -0.034 0.000 0.662 116 G HN 0.778 nan 8.290 nan 0.000 0.527 117 Q N -0.874 118.896 119.800 -0.050 0.000 2.615 117 Q HA 0.780 5.117 4.340 -0.005 0.000 0.298 117 Q C -0.168 175.780 176.000 -0.086 0.000 1.023 117 Q CA -0.278 55.486 55.803 -0.066 0.000 0.768 117 Q CB 1.322 30.022 28.738 -0.064 0.000 1.500 117 Q HN 0.884 nan 8.270 nan 0.000 0.441 118 S N -0.924 114.709 115.700 -0.110 0.000 2.739 118 S HA 0.365 4.832 4.470 -0.005 0.000 0.306 118 S C 0.865 175.366 174.600 -0.164 0.000 1.115 118 S CA 0.084 58.207 58.200 -0.129 0.000 0.985 118 S CB 1.165 64.276 63.200 -0.148 0.000 1.133 118 S HN 0.830 nan 8.310 nan 0.000 0.541 119 T N -2.135 112.317 114.554 -0.171 0.000 3.051 119 T HA 0.078 4.425 4.350 -0.005 0.000 0.269 119 T C 1.827 176.399 174.700 -0.212 0.000 1.127 119 T CA 0.771 62.738 62.100 -0.223 0.000 1.107 119 T CB -0.807 67.945 68.868 -0.193 0.000 0.898 119 T HN 0.855 nan 8.240 nan 0.000 0.517 120 A N 1.732 124.450 122.820 -0.170 0.000 1.933 120 A HA 0.344 4.660 4.320 -0.005 0.000 0.218 120 A C 2.797 180.286 177.584 -0.159 0.000 1.175 120 A CA 1.584 53.530 52.037 -0.153 0.000 0.628 120 A CB -1.318 17.597 19.000 -0.142 0.000 0.814 120 A HN 0.705 nan 8.150 nan 0.000 0.444 121 A N -0.480 122.245 122.820 -0.158 0.000 1.898 121 A HA 0.013 4.330 4.320 -0.005 0.000 0.216 121 A C 2.217 179.695 177.584 -0.177 0.000 1.181 121 A CA 1.738 53.691 52.037 -0.139 0.000 0.620 121 A CB -0.952 17.980 19.000 -0.112 0.000 0.819 121 A HN 0.389 nan 8.150 nan 0.000 0.442 122 V N 0.019 119.767 119.914 -0.277 0.000 2.287 122 V HA -0.279 3.838 4.120 -0.005 0.000 0.248 122 V C 3.057 178.918 176.094 -0.388 0.000 1.053 122 V CA 2.014 64.037 62.300 -0.462 0.000 1.027 122 V CB -1.336 30.015 31.823 -0.787 0.000 0.646 122 V HN 0.614 nan 8.190 nan 0.000 0.447 123 A N -0.071 122.560 122.820 -0.315 0.000 1.940 123 A HA -0.125 4.191 4.320 -0.005 0.000 0.219 123 A C 2.413 179.863 177.584 -0.224 0.000 1.176 123 A CA 2.174 54.050 52.037 -0.268 0.000 0.631 123 A CB -0.729 18.152 19.000 -0.198 0.000 0.814 123 A HN 0.584 nan 8.150 nan 0.000 0.446 124 A N -0.292 122.422 122.820 -0.177 0.000 1.873 124 A HA 0.006 4.323 4.320 -0.005 0.000 0.215 124 A C 2.167 179.671 177.584 -0.134 0.000 1.186 124 A CA 1.412 53.369 52.037 -0.134 0.000 0.616 124 A CB -0.593 18.345 19.000 -0.103 0.000 0.823 124 A HN 0.460 nan 8.150 nan 0.000 0.442 125 L N -0.806 120.340 121.223 -0.128 0.000 2.046 125 L HA -0.153 4.184 4.340 -0.005 0.000 0.208 125 L C 2.505 179.283 176.870 -0.155 0.000 1.077 125 L CA 1.053 55.841 54.840 -0.087 0.000 0.747 125 L CB -0.516 41.548 42.059 0.008 0.000 0.896 125 L HN 0.250 nan 8.230 nan 0.000 0.432 126 V N -0.209 119.525 119.914 -0.300 0.000 2.515 126 V HA -0.239 3.878 4.120 -0.005 0.000 0.250 126 V C 2.631 178.460 176.094 -0.441 0.000 1.058 126 V CA 1.669 63.603 62.300 -0.609 0.000 1.064 126 V CB -0.286 30.953 31.823 -0.973 0.000 0.675 126 V HN 0.465 nan 8.190 nan 0.000 0.461 127 A N -0.568 122.073 122.820 -0.298 0.000 1.898 127 A HA -0.246 4.071 4.320 -0.005 0.000 0.216 127 A C 2.245 179.742 177.584 -0.146 0.000 1.181 127 A CA 1.874 53.786 52.037 -0.207 0.000 0.620 127 A CB -0.456 18.457 19.000 -0.146 0.000 0.819 127 A HN 0.642 nan 8.150 nan 0.000 0.442 128 E N 0.011 120.139 120.200 -0.120 0.000 2.051 128 E HA -0.113 4.234 4.350 -0.005 0.000 0.192 128 E C 2.047 178.612 176.600 -0.059 0.000 0.991 128 E CA 1.085 57.442 56.400 -0.072 0.000 0.799 128 E CB -0.281 29.384 29.700 -0.057 0.000 0.748 128 E HN 0.492 nan 8.360 nan 0.000 0.449 129 A N 0.654 123.435 122.820 -0.065 0.000 2.067 129 A HA -0.118 4.199 4.320 -0.005 0.000 0.219 129 A C 2.171 179.735 177.584 -0.033 0.000 1.158 129 A CA 1.627 53.657 52.037 -0.012 0.000 0.661 129 A CB -0.371 18.662 19.000 0.056 0.000 0.801 129 A HN 0.389 nan 8.150 nan 0.000 0.452 130 S N -2.215 113.396 115.700 -0.149 0.000 2.540 130 S HA 0.263 4.730 4.470 -0.005 0.000 0.218 130 S C 0.580 175.150 174.600 -0.050 0.000 0.977 130 S CA 0.718 58.749 58.200 -0.281 0.000 0.918 130 S CB -0.300 62.390 63.200 -0.850 0.000 0.806 130 S HN 0.755 nan 8.310 nan 0.000 0.496 131 S N 0.617 116.300 115.700 -0.028 0.000 3.635 131 S HA -0.141 4.326 4.470 -0.005 0.000 0.328 131 S C 0.105 174.715 174.600 0.018 0.000 1.135 131 S CA 0.604 58.811 58.200 0.013 0.000 0.942 131 S CB -2.306 60.926 63.200 0.054 0.000 0.930 131 S HN 0.682 nan 8.310 nan 0.000 0.512 132 S N 0.884 116.573 115.700 -0.018 0.000 2.499 132 S HA 0.237 4.704 4.470 -0.005 0.000 0.275 132 S C 1.202 175.806 174.600 0.006 0.000 1.257 132 S CA -0.635 57.570 58.200 0.007 0.000 1.050 132 S CB 1.102 64.284 63.200 -0.030 0.000 0.937 132 S HN 0.441 nan 8.310 nan 0.000 0.490 133 K N 1.357 121.776 120.400 0.032 0.000 2.393 133 K HA 0.108 4.425 4.320 -0.005 0.000 0.193 133 K C -0.122 176.493 176.600 0.024 0.000 1.026 133 K CA 0.458 56.759 56.287 0.024 0.000 1.064 133 K CB 0.409 32.930 32.500 0.035 0.000 0.833 133 K HN 0.404 nan 8.250 nan 0.000 0.521 134 T N 1.348 115.920 114.554 0.031 0.000 2.928 134 T HA 0.333 4.680 4.350 -0.005 0.000 0.296 134 T C -1.705 172.995 174.700 -0.001 0.000 1.000 134 T CA -0.745 61.367 62.100 0.021 0.000 0.989 134 T CB 1.728 70.624 68.868 0.046 0.000 1.005 134 T HN -0.070 nan 8.240 nan 0.000 0.442 135 L N 4.650 125.859 121.223 -0.023 0.000 2.325 135 L HA 0.771 5.108 4.340 -0.005 0.000 0.281 135 L C -1.125 175.720 176.870 -0.042 0.000 1.004 135 L CA -0.581 54.233 54.840 -0.044 0.000 0.823 135 L CB 1.244 43.264 42.059 -0.064 0.000 1.236 135 L HN 0.449 nan 8.230 nan 0.000 0.415 136 V N 6.070 125.957 119.914 -0.045 0.000 2.370 136 V HA 0.433 4.550 4.120 -0.005 0.000 0.279 136 V C -0.168 175.897 176.094 -0.048 0.000 1.029 136 V CA -0.627 61.646 62.300 -0.045 0.000 0.870 136 V CB 1.609 33.404 31.823 -0.048 0.000 0.984 136 V HN 0.547 nan 8.190 nan 0.000 0.451 137 V N 4.984 124.873 119.914 -0.041 0.000 2.333 137 V HA 0.584 4.701 4.120 -0.005 0.000 0.274 137 V C 0.569 176.656 176.094 -0.012 0.000 1.028 137 V CA -0.450 61.831 62.300 -0.031 0.000 0.851 137 V CB 1.412 33.217 31.823 -0.031 0.000 1.000 137 V HN 0.958 nan 8.190 nan 0.000 0.456 138 A N 4.138 126.963 122.820 0.009 0.000 2.269 138 A HA 0.725 5.041 4.320 -0.005 0.000 0.302 138 A C 0.170 177.863 177.584 0.182 0.000 1.266 138 A CA -0.083 51.996 52.037 0.070 0.000 0.894 138 A CB 0.950 19.988 19.000 0.064 0.000 1.147 138 A HN 0.725 nan 8.150 nan 0.000 0.537 139 T N 0.277 114.861 114.554 0.050 0.000 2.693 139 T HA 0.324 4.671 4.350 -0.005 0.000 0.278 139 T C 0.938 175.287 174.700 -0.585 0.000 0.994 139 T CA -0.028 62.071 62.100 -0.003 0.000 1.033 139 T CB 0.831 69.713 68.868 0.023 0.000 1.342 139 T HN 0.749 nan 8.240 nan 0.000 0.538 140 N N 0.295 118.753 118.700 -0.403 0.000 2.370 140 N HA 0.225 4.962 4.740 -0.005 0.000 0.198 140 N C 0.285 175.643 175.510 -0.254 0.000 1.156 140 N CA -0.375 52.364 53.050 -0.519 0.000 0.839 140 N CB 0.032 38.442 38.487 -0.127 0.000 0.989 140 N HN 0.347 nan 8.380 nan 0.000 0.468 141 V N -3.578 116.237 119.914 -0.165 0.000 3.074 141 V HA 0.359 4.476 4.120 -0.005 0.000 0.314 141 V C -0.105 175.968 176.094 -0.035 0.000 1.117 141 V CA -0.880 61.402 62.300 -0.031 0.000 1.014 141 V CB 1.956 33.829 31.823 0.084 0.000 1.057 141 V HN -0.211 nan 8.190 nan 0.000 0.438 142 D N 1.220 121.643 120.400 0.038 0.000 2.312 142 D HA 0.385 5.022 4.640 -0.005 0.000 0.211 142 D C 0.875 177.109 176.300 -0.110 0.000 0.964 142 D CA 1.994 55.977 54.000 -0.028 0.000 0.877 142 D CB 0.536 41.344 40.800 0.014 0.000 0.924 142 D HN 1.177 nan 8.370 nan 0.000 0.515 143 G N -1.390 107.335 108.800 -0.126 0.000 2.404 143 G HA2 0.213 4.170 3.960 -0.005 0.000 0.253 143 G HA3 0.213 4.170 3.960 -0.005 0.000 0.253 143 G C -1.529 173.247 174.900 -0.208 0.000 1.253 143 G CA -0.502 44.478 45.100 -0.199 0.000 0.917 143 G HN -0.036 nan 8.290 nan 0.000 0.480 144 V N 0.413 120.174 119.914 -0.255 0.000 2.612 144 V HA 0.701 4.818 4.120 -0.005 0.000 0.301 144 V C -0.846 175.066 176.094 -0.305 0.000 1.046 144 V CA -0.441 61.774 62.300 -0.141 0.000 0.946 144 V CB 1.278 33.057 31.823 -0.073 0.000 1.003 144 V HN 0.577 nan 8.190 nan 0.000 0.459 145 Y N 0.555 120.848 120.300 -0.011 0.000 2.468 145 Y HA 0.301 4.847 4.550 -0.005 0.000 0.342 145 Y C 1.280 177.170 175.900 -0.015 0.000 1.021 145 Y CA -0.559 57.533 58.100 -0.012 0.000 1.079 145 Y CB 1.650 40.109 38.460 -0.001 0.000 1.226 145 Y HN 0.761 nan 8.280 nan 0.000 0.460 146 E N 1.275 121.553 120.200 0.130 0.000 2.068 146 E HA -0.217 4.130 4.350 -0.005 0.000 0.207 146 E C -0.014 176.598 176.600 0.020 0.000 1.032 146 E CA 1.619 58.045 56.400 0.044 0.000 0.839 146 E CB 0.217 29.933 29.700 0.025 0.000 0.758 146 E HN 0.344 nan 8.360 nan 0.000 0.457 147 K N 0.634 121.055 120.400 0.034 0.000 2.306 147 K HA 0.145 4.462 4.320 -0.005 0.000 0.236 147 K C -0.977 175.702 176.600 0.132 0.000 1.013 147 K CA -0.741 55.535 56.287 -0.018 0.000 0.857 147 K CB 1.283 33.642 32.500 -0.235 0.000 1.214 147 K HN 0.046 nan 8.250 nan 0.000 0.449 148 D N 2.042 122.574 120.400 0.221 0.000 2.401 148 D HA 0.044 4.681 4.640 -0.005 0.000 0.254 148 D C -1.751 174.613 176.300 0.107 0.000 1.192 148 D CA -1.489 52.613 54.000 0.170 0.000 0.885 148 D CB 1.162 42.061 40.800 0.165 0.000 1.147 148 D HN 0.019 nan 8.370 nan 0.000 0.478 149 P HA -0.056 nan 4.420 nan 0.000 0.218 149 P C 1.227 178.462 177.300 -0.109 0.000 1.149 149 P CA 0.964 63.954 63.100 -0.183 0.000 0.817 149 P CB 0.305 31.744 31.700 -0.435 0.000 0.785 150 R N -0.772 119.682 120.500 -0.077 0.000 2.092 150 R HA -0.008 4.329 4.340 -0.005 0.000 0.231 150 R C 2.167 178.410 176.300 -0.095 0.000 1.119 150 R CA 1.235 57.288 56.100 -0.078 0.000 0.970 150 R CB -0.687 29.574 30.300 -0.065 0.000 0.864 150 R HN 0.286 nan 8.270 nan 0.000 0.440 151 I N -1.301 119.205 120.570 -0.106 0.000 2.628 151 I HA -0.043 4.124 4.170 -0.005 0.000 0.255 151 I C 0.316 176.212 176.117 -0.369 0.000 1.119 151 I CA 0.409 61.558 61.300 -0.252 0.000 1.448 151 I CB 0.057 37.858 38.000 -0.332 0.000 1.133 151 I HN -0.061 nan 8.210 nan 0.000 0.438 152 Y N 0.967 121.241 120.300 -0.044 0.000 2.419 152 Y HA 0.651 5.198 4.550 -0.005 0.000 0.328 152 Y C 0.406 176.273 175.900 -0.055 0.000 1.162 152 Y CA -1.075 57.001 58.100 -0.039 0.000 1.174 152 Y CB 1.015 39.460 38.460 -0.025 0.000 1.228 152 Y HN -0.056 nan 8.280 nan 0.000 0.473 153 A N 0.639 123.532 122.820 0.121 0.000 2.299 153 A HA 0.553 4.869 4.320 -0.005 0.000 0.332 153 A C -0.646 176.963 177.584 0.043 0.000 1.131 153 A CA -0.731 51.331 52.037 0.041 0.000 0.844 153 A CB 0.142 19.153 19.000 0.018 0.000 1.251 153 A HN 0.903 nan 8.150 nan 0.000 0.486 154 D N -0.946 119.460 120.400 0.010 0.000 2.802 154 D HA -0.097 4.540 4.640 -0.005 0.000 0.229 154 D C -0.104 176.211 176.300 0.026 0.000 1.203 154 D CA 1.512 55.520 54.000 0.013 0.000 0.712 154 D CB -1.298 39.513 40.800 0.018 0.000 0.973 154 D HN 0.985 nan 8.370 nan 0.000 0.407 155 V N -1.618 118.309 119.914 0.021 0.000 2.581 155 V HA 0.612 4.728 4.120 -0.005 0.000 0.303 155 V C 0.428 176.611 176.094 0.147 0.000 1.041 155 V CA -1.045 61.292 62.300 0.061 0.000 0.907 155 V CB 2.174 34.030 31.823 0.055 0.000 0.994 155 V HN 0.171 nan 8.190 nan 0.000 0.442 156 K N 4.211 124.706 120.400 0.159 0.000 2.118 156 K HA 0.677 4.994 4.320 -0.005 0.000 0.267 156 K C -0.563 176.157 176.600 0.202 0.000 0.991 156 K CA -0.743 55.645 56.287 0.169 0.000 0.916 156 K CB 2.307 34.848 32.500 0.068 0.000 1.041 156 K HN 0.771 nan 8.250 nan 0.000 0.455 157 L N 2.619 123.860 121.223 0.031 0.000 2.397 157 L HA 0.189 4.526 4.340 -0.005 0.000 0.271 157 L C -0.499 176.233 176.870 -0.229 0.000 1.148 157 L CA -0.767 53.834 54.840 -0.398 0.000 0.825 157 L CB 0.529 42.240 42.059 -0.579 0.000 1.117 157 L HN 0.574 nan 8.230 nan 0.000 0.456 158 I N 7.308 127.729 120.570 -0.249 0.000 2.291 158 I HA 0.187 4.354 4.170 -0.005 0.000 0.292 158 I C -1.356 174.639 176.117 -0.203 0.000 1.064 158 I CA -2.221 58.987 61.300 -0.154 0.000 1.269 158 I CB 0.677 38.617 38.000 -0.101 0.000 1.418 158 I HN 0.527 nan 8.210 nan 0.000 0.485 159 P HA -0.093 nan 4.420 nan 0.000 0.221 159 P C 0.070 176.962 177.300 -0.679 0.000 1.150 159 P CA 1.452 64.324 63.100 -0.380 0.000 0.800 159 P CB 0.515 32.044 31.700 -0.285 0.000 0.787 160 H N -0.588 118.451 119.070 -0.052 0.000 2.954 160 H HA 0.490 5.043 4.556 -0.005 0.000 0.361 160 H C 0.099 175.405 175.328 -0.036 0.000 1.122 160 H CA -0.648 55.376 56.048 -0.041 0.000 1.217 160 H CB 2.160 31.904 29.762 -0.031 0.000 1.776 160 H HN -0.044 nan 8.280 nan 0.000 0.533 161 L N -0.530 120.742 121.223 0.081 0.000 2.503 161 L HA 0.853 5.190 4.340 -0.005 0.000 0.248 161 L C -0.287 176.604 176.870 0.034 0.000 1.126 161 L CA -1.038 53.825 54.840 0.039 0.000 0.929 161 L CB 2.084 44.147 42.059 0.006 0.000 1.544 161 L HN 0.639 nan 8.230 nan 0.000 0.404 162 T N -4.647 109.917 114.554 0.016 0.000 2.907 162 T HA 0.405 4.752 4.350 -0.005 0.000 0.290 162 T C 0.869 175.569 174.700 0.001 0.000 1.066 162 T CA 0.091 62.196 62.100 0.009 0.000 1.012 162 T CB 1.385 70.255 68.868 0.004 0.000 1.184 162 T HN 0.912 nan 8.240 nan 0.000 0.522 163 T N -1.515 113.037 114.554 -0.004 0.000 2.881 163 T HA -0.176 4.171 4.350 -0.005 0.000 0.270 163 T C 1.763 176.459 174.700 -0.008 0.000 1.068 163 T CA 1.487 63.582 62.100 -0.009 0.000 1.131 163 T CB -0.535 68.326 68.868 -0.013 0.000 0.871 163 T HN 0.745 nan 8.240 nan 0.000 0.479 164 Q N 0.910 120.707 119.800 -0.005 0.000 2.224 164 Q HA -0.164 4.173 4.340 -0.005 0.000 0.203 164 Q C 1.599 177.598 176.000 -0.002 0.000 0.970 164 Q CA 1.433 57.234 55.803 -0.004 0.000 0.865 164 Q CB -0.192 28.544 28.738 -0.004 0.000 0.922 164 Q HN 0.479 nan 8.270 nan 0.000 0.445 165 D N 0.260 120.660 120.400 -0.000 0.000 2.117 165 D HA -0.129 4.508 4.640 -0.005 0.000 0.198 165 D C 1.885 178.187 176.300 0.004 0.000 0.982 165 D CA 0.829 54.831 54.000 0.003 0.000 0.828 165 D CB 0.087 40.889 40.800 0.003 0.000 0.967 165 D HN 0.247 nan 8.370 nan 0.000 0.464 166 L N 1.167 122.390 121.223 0.000 0.000 2.017 166 L HA -0.128 4.209 4.340 -0.005 0.000 0.208 166 L C 2.421 179.290 176.870 -0.001 0.000 1.073 166 L CA 1.419 56.258 54.840 -0.001 0.000 0.745 166 L CB -0.569 41.484 42.059 -0.011 0.000 0.894 166 L HN 0.086 nan 8.230 nan 0.000 0.432 167 R N -1.125 119.373 120.500 -0.004 0.000 2.235 167 R HA -0.039 4.298 4.340 -0.005 0.000 0.213 167 R C 1.752 178.053 176.300 0.002 0.000 1.059 167 R CA 0.472 56.569 56.100 -0.004 0.000 0.997 167 R CB -0.395 29.901 30.300 -0.007 0.000 0.884 167 R HN 0.188 nan 8.270 nan 0.000 0.462 168 K N 1.448 121.851 120.400 0.004 0.000 2.103 168 K HA 0.040 4.357 4.320 -0.005 0.000 0.204 168 K C 2.026 178.633 176.600 0.012 0.000 1.052 168 K CA 0.913 57.204 56.287 0.007 0.000 0.945 168 K CB -0.133 32.371 32.500 0.006 0.000 0.722 168 K HN 0.282 nan 8.250 nan 0.000 0.443 169 I N 0.965 121.544 120.570 0.016 0.000 2.315 169 I HA -0.240 3.927 4.170 -0.005 0.000 0.248 169 I C 2.148 178.280 176.117 0.025 0.000 1.117 169 I CA 0.872 62.188 61.300 0.026 0.000 1.404 169 I CB -0.207 37.813 38.000 0.033 0.000 1.071 169 I HN 0.028 nan 8.210 nan 0.000 0.419 170 L N 0.240 121.473 121.223 0.016 0.000 2.141 170 L HA -0.163 4.174 4.340 -0.005 0.000 0.209 170 L C 2.039 178.917 176.870 0.013 0.000 1.094 170 L CA 1.284 56.131 54.840 0.013 0.000 0.763 170 L CB -0.446 41.614 42.059 0.002 0.000 0.908 170 L HN 0.251 nan 8.230 nan 0.000 0.437 171 E N -0.147 120.059 120.200 0.011 0.000 2.502 171 E HA 0.007 4.354 4.350 -0.005 0.000 0.194 171 E C 1.334 177.942 176.600 0.014 0.000 1.062 171 E CA 0.459 56.865 56.400 0.010 0.000 0.867 171 E CB 0.117 29.821 29.700 0.007 0.000 0.888 171 E HN 0.543 nan 8.360 nan 0.000 0.510 172 G N 1.482 110.293 108.800 0.019 0.000 2.148 172 G HA2 -0.346 3.611 3.960 -0.005 0.000 0.254 172 G HA3 -0.346 3.611 3.960 -0.005 0.000 0.254 172 G C 1.001 175.913 174.900 0.020 0.000 0.981 172 G CA 0.706 45.819 45.100 0.022 0.000 0.670 172 G HN 0.356 nan 8.290 nan 0.000 0.528 173 S N -1.239 114.472 115.700 0.017 0.000 2.478 173 S HA 0.280 4.747 4.470 -0.005 0.000 0.222 173 S C 0.999 175.609 174.600 0.016 0.000 1.008 173 S CA 1.532 59.740 58.200 0.014 0.000 0.928 173 S CB 0.064 63.270 63.200 0.010 0.000 0.781 173 S HN 0.772 nan 8.310 nan 0.000 0.518 174 Q N 0.091 119.903 119.800 0.021 0.000 2.458 174 Q HA 0.547 4.884 4.340 -0.005 0.000 0.282 174 Q C -1.445 174.577 176.000 0.036 0.000 1.106 174 Q CA -0.715 55.102 55.803 0.024 0.000 0.814 174 Q CB 2.080 30.829 28.738 0.019 0.000 1.425 174 Q HN 0.244 nan 8.270 nan 0.000 0.437 175 S N 0.744 116.470 115.700 0.044 0.000 2.508 175 S HA 0.393 4.860 4.470 -0.005 0.000 0.284 175 S C -0.162 174.480 174.600 0.070 0.000 1.192 175 S CA -0.752 57.485 58.200 0.062 0.000 1.070 175 S CB 1.303 64.552 63.200 0.082 0.000 1.004 175 S HN 0.455 nan 8.310 nan 0.000 0.493 176 V N 2.740 122.701 119.914 0.078 0.000 3.611 176 V HA 0.297 4.414 4.120 -0.005 0.000 0.296 176 V C 0.326 176.477 176.094 0.095 0.000 1.091 176 V CA -0.111 62.248 62.300 0.098 0.000 1.103 176 V CB 0.149 32.044 31.823 0.121 0.000 1.157 176 V HN 0.875 nan 8.190 nan 0.000 0.471 177 Q N -1.670 118.198 119.800 0.112 0.000 2.702 177 Q HA 0.497 4.834 4.340 -0.005 0.000 0.289 177 Q C 0.549 176.622 176.000 0.121 0.000 0.923 177 Q CA -0.201 55.664 55.803 0.103 0.000 0.787 177 Q CB 1.787 30.599 28.738 0.123 0.000 1.476 177 Q HN 0.688 nan 8.270 nan 0.000 0.402 178 A N 0.442 123.317 122.820 0.091 0.000 1.883 178 A HA -0.137 4.180 4.320 -0.005 0.000 0.217 178 A C 1.645 179.315 177.584 0.143 0.000 1.186 178 A CA 2.496 54.592 52.037 0.098 0.000 0.624 178 A CB -1.208 17.828 19.000 0.061 0.000 0.822 178 A HN 0.852 nan 8.150 nan 0.000 0.444 179 G N -1.503 107.369 108.800 0.119 0.000 2.421 179 G HA2 -0.142 3.815 3.960 -0.005 0.000 0.216 179 G HA3 -0.142 3.815 3.960 -0.005 0.000 0.216 179 G C 1.596 176.543 174.900 0.079 0.000 1.171 179 G CA 1.625 46.774 45.100 0.082 0.000 0.775 179 G HN 0.424 nan 8.290 nan 0.000 0.543 180 T N -0.131 114.478 114.554 0.091 0.000 2.788 180 T HA -0.155 4.192 4.350 -0.005 0.000 0.268 180 T C 1.960 176.717 174.700 0.095 0.000 1.044 180 T CA 1.216 63.361 62.100 0.074 0.000 1.139 180 T CB -0.332 68.582 68.868 0.077 0.000 0.867 180 T HN 0.317 nan 8.240 nan 0.000 0.454 181 Y N 2.408 122.719 120.300 0.018 0.000 2.241 181 Y HA -0.182 4.365 4.550 -0.006 0.000 0.286 181 Y C 2.175 178.082 175.900 0.011 0.000 1.166 181 Y CA 1.209 59.319 58.100 0.017 0.000 1.203 181 Y CB -0.232 38.243 38.460 0.025 0.000 0.977 181 Y HN 0.133 nan 8.280 nan 0.000 0.529 182 E N -0.073 120.145 120.200 0.030 0.000 2.401 182 E HA -0.105 4.242 4.350 -0.005 0.000 0.199 182 E C 1.016 177.552 176.600 -0.106 0.000 1.023 182 E CA 1.074 57.449 56.400 -0.041 0.000 0.859 182 E CB -0.103 29.611 29.700 0.025 0.000 0.780 182 E HN 0.547 nan 8.360 nan 0.000 0.523 183 L N -0.178 120.981 121.223 -0.107 0.000 3.429 183 L HA 0.216 4.553 4.340 -0.005 0.000 0.311 183 L C 0.118 176.925 176.870 -0.104 0.000 1.274 183 L CA -0.136 54.644 54.840 -0.101 0.000 1.037 183 L CB 0.758 42.779 42.059 -0.063 0.000 1.433 183 L HN -0.135 nan 8.230 nan 0.000 0.614 184 L N 3.466 124.602 121.223 -0.144 0.000 2.375 184 L HA 0.275 4.612 4.340 -0.005 0.000 0.276 184 L C -0.713 176.084 176.870 -0.121 0.000 1.162 184 L CA 0.133 54.907 54.840 -0.110 0.000 0.991 184 L CB -0.143 41.865 42.059 -0.084 0.000 1.315 184 L HN 0.224 nan 8.230 nan 0.000 0.431 185 D N 3.439 123.785 120.400 -0.091 0.000 2.795 185 D HA 0.088 4.724 4.640 -0.005 0.000 0.206 185 D C -2.604 173.660 176.300 -0.060 0.000 1.278 185 D CA -1.185 52.768 54.000 -0.080 0.000 0.839 185 D CB 2.085 42.825 40.800 -0.101 0.000 1.700 185 D HN -0.010 nan 8.370 nan 0.000 0.549 186 P HA -0.241 nan 4.420 nan 0.000 0.217 186 P C 1.773 179.050 177.300 -0.038 0.000 1.162 186 P CA 0.746 63.825 63.100 -0.035 0.000 0.901 186 P CB 0.408 32.091 31.700 -0.028 0.000 0.793 187 L N 0.062 121.260 121.223 -0.042 0.000 1.989 187 L HA -0.118 4.219 4.340 -0.005 0.000 0.211 187 L C 2.680 179.520 176.870 -0.050 0.000 1.071 187 L CA 2.368 57.183 54.840 -0.042 0.000 0.749 187 L CB -1.679 40.355 42.059 -0.042 0.000 0.890 187 L HN -0.031 nan 8.230 nan 0.000 0.431 188 A N -0.366 122.415 122.820 -0.064 0.000 1.908 188 A HA -0.224 4.092 4.320 -0.005 0.000 0.218 188 A C 2.302 179.851 177.584 -0.058 0.000 1.181 188 A CA 2.271 54.265 52.037 -0.072 0.000 0.627 188 A CB -0.934 18.014 19.000 -0.087 0.000 0.818 188 A HN 0.539 nan 8.150 nan 0.000 0.445 189 I N -0.668 119.873 120.570 -0.050 0.000 2.179 189 I HA -0.261 3.906 4.170 -0.005 0.000 0.242 189 I C 2.586 178.683 176.117 -0.033 0.000 1.088 189 I CA 1.856 63.133 61.300 -0.039 0.000 1.357 189 I CB -0.301 37.679 38.000 -0.033 0.000 1.051 189 I HN 0.413 nan 8.210 nan 0.000 0.409 190 K N 1.242 121.623 120.400 -0.032 0.000 2.063 190 K HA -0.209 4.108 4.320 -0.005 0.000 0.208 190 K C 2.131 178.714 176.600 -0.028 0.000 1.048 190 K CA 1.518 57.788 56.287 -0.027 0.000 0.928 190 K CB 0.073 32.558 32.500 -0.025 0.000 0.713 190 K HN 0.160 nan 8.250 nan 0.000 0.442 191 I N 1.567 122.117 120.570 -0.035 0.000 2.163 191 I HA -0.217 3.950 4.170 -0.005 0.000 0.240 191 I C 2.586 178.681 176.117 -0.037 0.000 1.081 191 I CA 1.215 62.493 61.300 -0.037 0.000 1.353 191 I CB -1.369 36.603 38.000 -0.047 0.000 1.054 191 I HN 0.177 nan 8.210 nan 0.000 0.407 192 V N -1.018 118.871 119.914 -0.040 0.000 2.594 192 V HA -0.179 3.938 4.120 -0.005 0.000 0.253 192 V C 2.110 178.189 176.094 -0.026 0.000 1.069 192 V CA 1.469 63.748 62.300 -0.036 0.000 1.082 192 V CB -0.938 30.862 31.823 -0.038 0.000 0.680 192 V HN 0.387 nan 8.190 nan 0.000 0.469 193 E N 1.383 121.569 120.200 -0.024 0.000 2.072 193 E HA -0.178 4.169 4.350 -0.005 0.000 0.190 193 E C 2.447 179.037 176.600 -0.017 0.000 0.982 193 E CA 1.515 57.903 56.400 -0.019 0.000 0.803 193 E CB -0.203 29.486 29.700 -0.018 0.000 0.755 193 E HN 0.818 nan 8.360 nan 0.000 0.453 194 R N 0.119 120.608 120.500 -0.018 0.000 2.189 194 R HA 0.084 4.421 4.340 -0.005 0.000 0.218 194 R C 1.556 177.847 176.300 -0.015 0.000 1.074 194 R CA 1.237 57.327 56.100 -0.016 0.000 0.991 194 R CB 0.043 30.334 30.300 -0.016 0.000 0.883 194 R HN -0.130 nan 8.270 nan 0.000 0.457 195 S N 0.226 115.915 115.700 -0.018 0.000 2.539 195 S HA 0.197 4.663 4.470 -0.005 0.000 0.221 195 S C -0.549 174.043 174.600 -0.014 0.000 0.987 195 S CA -0.463 57.727 58.200 -0.017 0.000 0.929 195 S CB 0.367 63.554 63.200 -0.022 0.000 0.832 195 S HN 0.312 nan 8.310 nan 0.000 0.492 196 K N 1.331 121.722 120.400 -0.014 0.000 3.451 196 K HA -0.171 4.146 4.320 -0.005 0.000 0.273 196 K C -0.879 175.716 176.600 -0.009 0.000 0.944 196 K CA 0.417 56.697 56.287 -0.011 0.000 0.734 196 K CB -1.670 30.826 32.500 -0.008 0.000 1.437 196 K HN 0.425 nan 8.250 nan 0.000 0.454 197 I N 1.438 121.999 120.570 -0.015 0.000 2.331 197 I HA 0.172 4.339 4.170 -0.005 0.000 0.292 197 I C 0.861 176.971 176.117 -0.012 0.000 0.998 197 I CA -0.659 60.632 61.300 -0.015 0.000 1.267 197 I CB 1.094 39.077 38.000 -0.029 0.000 1.386 197 I HN 0.131 nan 8.210 nan 0.000 0.476 198 R N 4.577 125.076 120.500 -0.002 0.000 2.539 198 R HA 0.489 4.826 4.340 -0.005 0.000 0.275 198 R C -0.973 175.323 176.300 -0.007 0.000 1.077 198 R CA -0.498 55.605 56.100 0.004 0.000 1.097 198 R CB 1.143 31.454 30.300 0.018 0.000 1.018 198 R HN 0.351 nan 8.270 nan 0.000 0.483 199 V N 5.068 124.976 119.914 -0.010 0.000 2.376 199 V HA 0.311 4.428 4.120 -0.005 0.000 0.287 199 V C 0.020 176.099 176.094 -0.025 0.000 1.015 199 V CA -0.574 61.712 62.300 -0.024 0.000 0.834 199 V CB 1.335 33.139 31.823 -0.032 0.000 1.001 199 V HN 0.613 nan 8.190 nan 0.000 0.428 200 I N 5.160 125.712 120.570 -0.030 0.000 2.312 200 I HA 0.330 4.497 4.170 -0.005 0.000 0.291 200 I C -0.252 175.836 176.117 -0.049 0.000 1.031 200 I CA -0.534 60.742 61.300 -0.041 0.000 1.293 200 I CB 1.614 39.592 38.000 -0.038 0.000 1.403 200 I HN 0.276 nan 8.210 nan 0.000 0.484 201 V N 8.067 127.945 119.914 -0.061 0.000 2.364 201 V HA 0.435 4.551 4.120 -0.005 0.000 0.272 201 V C 0.177 176.227 176.094 -0.072 0.000 1.036 201 V CA -0.316 61.949 62.300 -0.058 0.000 0.880 201 V CB 1.026 32.815 31.823 -0.058 0.000 0.991 201 V HN 0.797 nan 8.190 nan 0.000 0.460 202 M N 3.064 122.628 119.600 -0.060 0.000 2.779 202 M HA 0.613 5.090 4.480 -0.005 0.000 0.277 202 M C -0.724 175.529 176.300 -0.078 0.000 1.284 202 M CA -0.765 54.493 55.300 -0.069 0.000 0.801 202 M CB 1.057 33.621 32.600 -0.059 0.000 1.712 202 M HN 0.202 nan 8.290 nan 0.000 0.453 203 N N 0.472 119.117 118.700 -0.092 0.000 2.472 203 N HA 0.199 4.936 4.740 -0.005 0.000 0.277 203 N C -0.133 175.326 175.510 -0.085 0.000 1.081 203 N CA -0.172 52.779 53.050 -0.165 0.000 0.973 203 N CB 0.720 39.128 38.487 -0.133 0.000 1.105 203 N HN 0.843 nan 8.380 nan 0.000 0.470 204 Y N 2.647 122.965 120.300 0.031 0.000 2.574 204 Y HA 0.118 4.666 4.550 -0.005 0.000 0.294 204 Y C 1.693 177.631 175.900 0.064 0.000 1.142 204 Y CA 0.479 58.602 58.100 0.039 0.000 1.314 204 Y CB -0.386 38.127 38.460 0.089 0.000 0.991 204 Y HN 0.440 nan 8.280 nan 0.000 0.555 205 R N 1.059 121.686 120.500 0.213 0.000 2.237 205 R HA -0.003 4.334 4.340 -0.005 0.000 0.219 205 R C 1.054 177.410 176.300 0.093 0.000 1.080 205 R CA 1.088 57.288 56.100 0.167 0.000 0.995 205 R CB -0.138 30.210 30.300 0.080 0.000 0.875 205 R HN 0.368 nan 8.270 nan 0.000 0.462 206 K N 0.613 121.049 120.400 0.060 0.000 2.493 206 K HA 0.168 4.484 4.320 -0.005 0.000 0.207 206 K C 1.131 177.748 176.600 0.028 0.000 1.033 206 K CA -0.158 56.146 56.287 0.029 0.000 1.161 206 K CB 0.432 32.932 32.500 0.000 0.000 0.873 206 K HN 0.098 nan 8.250 nan 0.000 0.491 207 L N 1.747 123.003 121.223 0.055 0.000 2.187 207 L HA -0.231 4.106 4.340 -0.005 0.000 0.213 207 L C 1.920 178.796 176.870 0.010 0.000 1.100 207 L CA 1.035 55.892 54.840 0.029 0.000 0.765 207 L CB -0.491 41.593 42.059 0.042 0.000 0.904 207 L HN 0.445 nan 8.230 nan 0.000 0.437 208 N N 0.634 119.347 118.700 0.021 0.000 2.550 208 N HA -0.185 4.551 4.740 -0.005 0.000 0.186 208 N C 1.259 176.767 175.510 -0.003 0.000 1.110 208 N CA 0.801 53.858 53.050 0.012 0.000 0.912 208 N CB -0.198 38.302 38.487 0.022 0.000 0.968 208 N HN 0.376 nan 8.380 nan 0.000 0.448 209 R N -0.001 120.494 120.500 -0.008 0.000 2.507 209 R HA 0.379 4.716 4.340 -0.005 0.000 0.298 209 R C 1.366 177.643 176.300 -0.039 0.000 0.999 209 R CA -0.271 55.818 56.100 -0.019 0.000 1.082 209 R CB 0.093 30.386 30.300 -0.013 0.000 1.246 209 R HN 0.167 nan 8.270 nan 0.000 0.553 210 I N 1.007 121.544 120.570 -0.054 0.000 2.248 210 I HA -0.349 3.818 4.170 -0.005 0.000 0.248 210 I C 1.906 177.949 176.117 -0.124 0.000 1.107 210 I CA 1.369 62.616 61.300 -0.090 0.000 1.373 210 I CB -0.162 37.772 38.000 -0.111 0.000 1.055 210 I HN 0.186 nan 8.210 nan 0.000 0.418 211 I N 0.497 120.996 120.570 -0.118 0.000 2.127 211 I HA -0.307 3.860 4.170 -0.005 0.000 0.241 211 I C 2.153 178.231 176.117 -0.066 0.000 1.075 211 I CA 1.834 63.062 61.300 -0.121 0.000 1.334 211 I CB -1.404 36.557 38.000 -0.065 0.000 1.040 211 I HN 0.311 nan 8.210 nan 0.000 0.405 212 D N 0.686 121.062 120.400 -0.040 0.000 2.219 212 D HA -0.096 4.541 4.640 -0.005 0.000 0.205 212 D C 2.350 178.635 176.300 -0.026 0.000 0.970 212 D CA 0.768 54.755 54.000 -0.021 0.000 0.851 212 D CB 0.207 40.999 40.800 -0.013 0.000 0.943 212 D HN 0.229 nan 8.370 nan 0.000 0.488 213 I N 1.212 121.758 120.570 -0.041 0.000 2.142 213 I HA -0.229 3.938 4.170 -0.005 0.000 0.240 213 I C 2.626 178.721 176.117 -0.036 0.000 1.078 213 I CA 0.841 62.115 61.300 -0.043 0.000 1.343 213 I CB -1.011 36.957 38.000 -0.054 0.000 1.046 213 I HN 0.050 nan 8.210 nan 0.000 0.405 214 L N 0.414 121.606 121.223 -0.052 0.000 2.042 214 L HA -0.224 4.112 4.340 -0.005 0.000 0.210 214 L C 2.480 179.356 176.870 0.011 0.000 1.076 214 L CA 1.516 56.337 54.840 -0.032 0.000 0.749 214 L CB -0.589 41.419 42.059 -0.085 0.000 0.893 214 L HN 0.232 nan 8.230 nan 0.000 0.432 215 K N -0.209 120.198 120.400 0.010 0.000 2.288 215 K HA 0.019 4.336 4.320 -0.005 0.000 0.201 215 K C 1.179 177.795 176.600 0.026 0.000 1.048 215 K CA 0.701 57.006 56.287 0.029 0.000 0.956 215 K CB -0.018 32.499 32.500 0.027 0.000 0.746 215 K HN 0.459 nan 8.250 nan 0.000 0.461 216 G N 1.740 110.549 108.800 0.014 0.000 2.140 216 G HA2 -0.235 3.721 3.960 -0.005 0.000 0.211 216 G HA3 -0.235 3.721 3.960 -0.005 0.000 0.211 216 G C 0.065 174.971 174.900 0.010 0.000 1.013 216 G CA 0.007 45.118 45.100 0.018 0.000 0.705 216 G HN 0.405 nan 8.290 nan 0.000 0.508 217 E N -0.481 119.720 120.200 0.001 0.000 2.499 217 E HA 0.306 4.653 4.350 -0.005 0.000 0.199 217 E C 0.426 177.020 176.600 -0.009 0.000 1.016 217 E CA 0.126 56.526 56.400 -0.000 0.000 0.933 217 E CB 0.651 30.354 29.700 0.004 0.000 1.050 217 E HN 0.491 nan 8.360 nan 0.000 0.462 218 E N -0.201 119.987 120.200 -0.019 0.000 2.383 218 E HA 0.207 4.553 4.350 -0.005 0.000 0.275 218 E C -1.071 175.503 176.600 -0.043 0.000 0.918 218 E CA -0.808 55.576 56.400 -0.027 0.000 0.764 218 E CB 1.703 31.388 29.700 -0.026 0.000 1.252 218 E HN -0.195 nan 8.360 nan 0.000 0.449 219 V N 3.128 123.014 119.914 -0.046 0.000 2.617 219 V HA 0.407 4.524 4.120 -0.005 0.000 0.304 219 V C 0.149 176.190 176.094 -0.089 0.000 1.040 219 V CA 1.413 63.671 62.300 -0.069 0.000 1.149 219 V CB -0.093 31.696 31.823 -0.058 0.000 0.914 219 V HN 0.776 nan 8.190 nan 0.000 0.487 220 S N 3.325 118.949 115.700 -0.128 0.000 2.688 220 S HA 0.453 4.920 4.470 -0.005 0.000 0.266 220 S C -1.080 173.400 174.600 -0.200 0.000 1.061 220 S CA -0.854 57.260 58.200 -0.143 0.000 0.844 220 S CB 1.536 64.670 63.200 -0.109 0.000 1.103 220 S HN 0.569 nan 8.310 nan 0.000 0.471 221 S N 0.571 116.156 115.700 -0.190 0.000 2.519 221 S HA 0.671 5.137 4.470 -0.005 0.000 0.309 221 S C -0.797 173.706 174.600 -0.162 0.000 1.100 221 S CA -0.691 57.379 58.200 -0.216 0.000 1.059 221 S CB 0.646 63.729 63.200 -0.195 0.000 1.008 221 S HN 0.610 nan 8.310 nan 0.000 0.478 222 I N 3.614 124.073 120.570 -0.185 0.000 2.378 222 I HA 0.434 4.601 4.170 -0.005 0.000 0.291 222 I C -0.705 175.420 176.117 0.013 0.000 0.992 222 I CA -0.658 60.608 61.300 -0.057 0.000 1.154 222 I CB 1.395 39.406 38.000 0.017 0.000 1.315 222 I HN 0.469 nan 8.210 nan 0.000 0.448 223 I N 5.500 126.074 120.570 0.007 0.000 2.304 223 I HA 0.222 4.388 4.170 -0.005 0.000 0.291 223 I C -0.001 176.131 176.117 0.025 0.000 1.018 223 I CA -0.524 60.784 61.300 0.013 0.000 1.260 223 I CB 0.881 38.876 38.000 -0.009 0.000 1.390 223 I HN 0.472 nan 8.210 nan 0.000 0.475 224 E N 8.899 129.120 120.200 0.035 0.000 2.259 224 E HA 0.285 4.631 4.350 -0.005 0.000 0.281 224 E C -2.310 174.293 176.600 0.004 0.000 1.027 224 E CA -2.015 54.397 56.400 0.021 0.000 0.838 224 E CB 0.775 30.485 29.700 0.016 0.000 1.066 224 E HN 0.253 nan 8.360 nan 0.000 0.401 225 P HA 0.059 nan 4.420 nan 0.000 0.282 225 P C -0.719 176.576 177.300 -0.009 0.000 1.274 225 P CA -0.212 62.884 63.100 -0.008 0.000 0.770 225 P CB 0.682 32.376 31.700 -0.010 0.000 0.867 226 V N 0.000 119.909 119.914 -0.009 0.000 2.409 226 V HA 0.000 4.117 4.120 -0.005 0.000 0.244 226 V CA 0.000 62.294 62.300 -0.009 0.000 1.235 226 V CB 0.000 31.818 31.823 -0.008 0.000 1.184 226 V HN 0.000 nan 8.190 nan 0.000 0.556