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 1ggp_1_B DATA FIRST_RESID 11 DATA SEQUENCE CAAATVRIAG RDGFcADVNG EGQXNGAAII LKKcAXXEND NQLWTLKREA DATA SEQUENCE TIRSNGGcLT TAAAXEQAKA GIYDcTQATA ELSAWEIADN GTIINPASSL DATA SEQUENCE VLSSGAANSL LDLGVQTNSY ASAQGWRTGN ETSASVTQIS GSAQLcMQAN DATA SEQUENCE GPNLWMSEcR AGKAEQQWAL LTDKSIRSET NSDNcLTSAA DAGPKTILLA DATA SEQUENCE LcXSGPASQR WVFDDDGSIL SLYDDKQMDS EGAAAAAKQI ILWWNAAEPN DATA SEQUENCE QIWLALFXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXGA 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 11 C HA 0.000 nan 4.460 nan 0.000 0.325 11 C C 0.000 175.001 174.990 0.018 0.000 1.270 11 C CA 0.000 59.029 59.018 0.018 0.000 1.963 11 C CB 0.000 27.749 27.740 0.016 0.000 2.134 12 A N -0.453 122.379 122.820 0.020 0.000 1.475 12 A HA 0.783 5.107 4.320 0.006 0.000 0.201 12 A C 0.101 177.700 177.584 0.024 0.000 1.981 12 A CA 1.036 53.085 52.037 0.021 0.000 1.612 12 A CB -0.423 18.588 19.000 0.018 0.000 1.532 12 A HN 1.645 nan 8.150 nan 0.000 0.294 13 A N -0.469 122.366 122.820 0.024 0.000 2.500 13 A HA 0.796 5.119 4.320 0.006 0.000 0.291 13 A C -0.544 177.055 177.584 0.026 0.000 1.048 13 A CA 0.462 52.516 52.037 0.027 0.000 0.791 13 A CB 0.506 19.521 19.000 0.026 0.000 1.309 13 A HN 2.025 nan 8.150 nan 0.000 0.397 14 A N 1.251 124.089 122.820 0.030 0.000 2.413 14 A HA 0.966 5.289 4.320 0.006 0.000 0.307 14 A C -0.271 177.335 177.584 0.036 0.000 1.087 14 A CA -0.577 51.478 52.037 0.029 0.000 0.750 14 A CB 1.458 20.476 19.000 0.029 0.000 1.296 14 A HN 1.041 nan 8.150 nan 0.000 0.423 15 T N 1.352 115.924 114.554 0.032 0.000 2.840 15 T HA 0.585 4.938 4.350 0.006 0.000 0.287 15 T C 0.262 174.986 174.700 0.040 0.000 0.991 15 T CA -0.048 62.074 62.100 0.037 0.000 0.964 15 T CB 0.859 69.738 68.868 0.017 0.000 0.954 15 T HN 1.395 nan 8.240 nan 0.000 0.438 16 V N 1.838 121.791 119.914 0.065 0.000 4.504 16 V HA 0.811 4.935 4.120 0.006 0.000 0.298 16 V C -0.572 175.583 176.094 0.101 0.000 1.446 16 V CA -1.241 61.098 62.300 0.066 0.000 0.890 16 V CB 1.361 33.221 31.823 0.061 0.000 1.281 16 V HN 0.637 nan 8.190 nan 0.000 0.461 17 R N -1.157 119.413 120.500 0.116 0.000 2.888 17 R HA 0.822 5.166 4.340 0.006 0.000 0.264 17 R C -1.598 174.803 176.300 0.169 0.000 1.045 17 R CA -0.638 55.564 56.100 0.170 0.000 0.962 17 R CB 2.106 32.475 30.300 0.116 0.000 1.210 17 R HN 0.761 nan 8.270 nan 0.000 0.479 18 I N 1.838 122.532 120.570 0.207 0.000 2.476 18 I HA 0.443 4.617 4.170 0.006 0.000 0.281 18 I C -0.489 175.756 176.117 0.214 0.000 1.040 18 I CA -0.499 60.867 61.300 0.111 0.000 1.094 18 I CB 1.836 39.732 38.000 -0.173 0.000 1.219 18 I HN 0.662 nan 8.210 nan 0.000 0.450 19 A N 4.295 127.258 122.820 0.239 0.000 2.247 19 A HA 1.008 5.331 4.320 0.006 0.000 0.313 19 A C 0.314 178.104 177.584 0.342 0.000 1.109 19 A CA 0.137 52.325 52.037 0.251 0.000 0.890 19 A CB 1.266 20.349 19.000 0.138 0.000 1.239 19 A HN 0.800 nan 8.150 nan 0.000 0.506 20 G N -0.961 107.928 108.800 0.148 0.000 2.704 20 G HA2 0.352 4.316 3.960 0.006 0.000 0.118 20 G HA3 0.352 4.316 3.960 0.006 0.000 0.118 20 G C -0.861 173.932 174.900 -0.178 0.000 1.197 20 G CA -0.881 44.100 45.100 -0.198 0.000 1.152 20 G HN 0.651 nan 8.290 nan 0.000 0.571 21 R N 1.339 121.652 120.500 -0.311 0.000 2.584 21 R HA 0.002 4.346 4.340 0.006 0.000 0.315 21 R C -0.357 176.027 176.300 0.141 0.000 0.863 21 R CA 1.249 57.278 56.100 -0.118 0.000 1.139 21 R CB -0.368 29.845 30.300 -0.145 0.000 0.880 21 R HN 0.536 nan 8.270 nan 0.000 0.413 22 D N 2.332 122.790 120.400 0.097 0.000 2.701 22 D HA -0.193 4.451 4.640 0.006 0.000 0.235 22 D C 0.876 177.210 176.300 0.057 0.000 1.155 22 D CA 1.741 55.826 54.000 0.143 0.000 0.649 22 D CB -1.231 39.737 40.800 0.280 0.000 1.050 22 D HN 0.955 nan 8.370 nan 0.000 0.425 23 G N -1.344 107.464 108.800 0.013 0.000 2.203 23 G HA2 -0.353 3.610 3.960 0.006 0.000 0.263 23 G HA3 -0.353 3.610 3.960 0.006 0.000 0.263 23 G C 0.214 175.041 174.900 -0.123 0.000 1.012 23 G CA 0.233 45.295 45.100 -0.064 0.000 0.749 23 G HN 0.462 nan 8.290 nan 0.000 0.512 24 F N -0.322 119.638 119.950 0.017 0.000 2.375 24 F HA 0.567 5.098 4.527 0.006 0.000 0.333 24 F C 1.352 177.211 175.800 0.098 0.000 1.104 24 F CA -0.726 57.302 58.000 0.047 0.000 1.149 24 F CB 1.030 40.053 39.000 0.038 0.000 1.190 24 F HN 0.116 nan 8.300 nan 0.000 0.533 25 c N 2.098 120.871 118.600 0.289 0.000 2.382 25 c HA 0.712 5.286 4.570 0.006 0.000 0.363 25 c C 0.326 174.600 174.090 0.307 0.000 1.213 25 c CA -0.806 55.681 56.329 0.263 0.000 2.363 25 c CB 0.557 43.181 42.510 0.189 0.000 2.397 25 c HN 0.843 nan 8.230 nan 0.000 0.573 26 A N 2.551 125.558 122.820 0.311 0.000 2.347 26 A HA 0.505 4.829 4.320 0.006 0.000 0.287 26 A C -0.388 177.421 177.584 0.376 0.000 1.199 26 A CA 0.177 52.372 52.037 0.263 0.000 0.851 26 A CB 0.099 19.095 19.000 -0.007 0.000 1.118 26 A HN 0.899 nan 8.150 nan 0.000 0.525 27 D N 1.301 121.871 120.400 0.283 0.000 2.423 27 D HA 0.542 5.186 4.640 0.006 0.000 0.235 27 D C -1.193 175.232 176.300 0.208 0.000 1.011 27 D CA -0.315 53.822 54.000 0.227 0.000 0.963 27 D CB 2.038 42.920 40.800 0.137 0.000 1.349 27 D HN 0.214 nan 8.370 nan 0.000 0.508 28 V N 2.820 122.794 119.914 0.099 0.000 2.328 28 V HA 0.262 4.386 4.120 0.006 0.000 0.278 28 V C 0.153 176.266 176.094 0.031 0.000 1.021 28 V CA -0.755 61.585 62.300 0.067 0.000 0.838 28 V CB 0.612 32.413 31.823 -0.037 0.000 0.999 28 V HN 0.589 nan 8.190 nan 0.000 0.447 29 N N 4.940 123.666 118.700 0.044 0.000 1.994 29 N HA -0.070 4.673 4.740 0.006 0.000 0.282 29 N C 1.378 176.893 175.510 0.008 0.000 1.372 29 N CA 1.116 54.183 53.050 0.028 0.000 0.983 29 N CB 0.033 38.536 38.487 0.027 0.000 1.390 29 N HN 1.055 nan 8.380 nan 0.000 0.481 30 G N 1.708 110.511 108.800 0.004 0.000 5.059 30 G HA2 -0.412 3.552 3.960 0.006 0.000 0.336 30 G HA3 -0.412 3.552 3.960 0.006 0.000 0.336 30 G C 0.502 175.387 174.900 -0.026 0.000 1.364 30 G CA 1.000 46.095 45.100 -0.009 0.000 1.020 30 G HN 0.580 nan 8.290 nan 0.000 0.807 31 E N -1.268 118.914 120.200 -0.029 0.000 3.258 31 E HA 0.331 4.685 4.350 0.006 0.000 0.283 31 E C 1.454 178.031 176.600 -0.039 0.000 1.171 31 E CA 1.102 57.475 56.400 -0.045 0.000 1.987 31 E CB -0.346 29.327 29.700 -0.044 0.000 2.022 31 E HN 2.020 nan 8.360 nan 0.000 0.978 32 G N 1.456 110.236 108.800 -0.032 0.000 2.586 32 G HA2 -0.276 3.687 3.960 0.006 0.000 0.308 32 G HA3 -0.276 3.687 3.960 0.006 0.000 0.308 32 G C -0.125 174.750 174.900 -0.041 0.000 1.317 32 G CA 1.079 46.160 45.100 -0.032 0.000 0.922 32 G HN 0.447 nan 8.290 nan 0.000 0.551 36 G N 1.330 110.101 108.800 -0.049 0.000 2.159 36 G HA2 -0.236 3.728 3.960 0.006 0.000 0.256 36 G HA3 -0.236 3.728 3.960 0.006 0.000 0.256 36 G C 0.181 175.109 174.900 0.046 0.000 0.977 36 G CA 0.293 45.422 45.100 0.049 0.000 0.652 36 G HN 0.825 nan 8.290 nan 0.000 0.531 37 A N 0.269 123.110 122.820 0.035 0.000 2.404 37 A HA 0.840 5.163 4.320 0.006 0.000 0.273 37 A C 1.000 178.623 177.584 0.065 0.000 1.144 37 A CA 1.012 53.072 52.037 0.037 0.000 0.806 37 A CB 0.353 19.366 19.000 0.020 0.000 1.080 37 A HN 2.065 nan 8.150 nan 0.000 0.509 38 A N 3.240 126.095 122.820 0.058 0.000 2.386 38 A HA 0.525 4.848 4.320 0.006 0.000 0.246 38 A C 0.291 177.920 177.584 0.075 0.000 1.089 38 A CA -0.121 51.955 52.037 0.065 0.000 0.790 38 A CB 0.052 19.082 19.000 0.050 0.000 1.042 38 A HN 0.706 nan 8.150 nan 0.000 0.497 39 I N 1.236 121.849 120.570 0.072 0.000 2.392 39 I HA 0.417 4.591 4.170 0.006 0.000 0.295 39 I C 0.138 176.298 176.117 0.071 0.000 0.985 39 I CA -0.029 61.324 61.300 0.089 0.000 1.221 39 I CB 0.737 38.757 38.000 0.034 0.000 1.366 39 I HN 0.656 nan 8.210 nan 0.000 0.467 40 I N 3.229 123.854 120.570 0.092 0.000 3.206 40 I HA 0.540 4.714 4.170 0.006 0.000 0.313 40 I C -0.859 175.324 176.117 0.111 0.000 1.103 40 I CA -1.074 60.273 61.300 0.078 0.000 0.985 40 I CB 1.928 39.963 38.000 0.058 0.000 1.240 40 I HN 0.218 nan 8.210 nan 0.000 0.464 41 L N 2.981 124.253 121.223 0.082 0.000 2.270 41 L HA 0.470 4.814 4.340 0.006 0.000 0.286 41 L C -0.282 176.675 176.870 0.145 0.000 1.059 41 L CA -0.333 54.577 54.840 0.116 0.000 0.839 41 L CB 0.441 42.487 42.059 -0.022 0.000 1.221 41 L HN 0.523 nan 8.230 nan 0.000 0.431 42 K N 2.803 123.342 120.400 0.232 0.000 2.259 42 K HA 0.344 4.667 4.320 0.006 0.000 0.249 42 K C -0.397 176.383 176.600 0.301 0.000 0.942 42 K CA -1.073 55.359 56.287 0.242 0.000 0.816 42 K CB 1.927 34.516 32.500 0.149 0.000 1.155 42 K HN 0.133 nan 8.250 nan 0.000 0.428 43 K N 1.169 121.734 120.400 0.274 0.000 2.561 43 K HA -0.030 4.294 4.320 0.006 0.000 0.280 43 K C -0.476 176.162 176.600 0.063 0.000 0.975 43 K CA 0.064 56.413 56.287 0.102 0.000 1.024 43 K CB -0.079 32.448 32.500 0.045 0.000 0.883 43 K HN 0.563 nan 8.250 nan 0.000 0.496 44 c N 3.180 121.785 118.600 0.008 0.000 2.648 44 c HA 0.511 5.084 4.570 0.006 0.000 0.415 44 c C 0.822 174.918 174.090 0.010 0.000 1.366 44 c CA -0.130 56.214 56.329 0.024 0.000 1.756 44 c CB -1.296 41.218 42.510 0.007 0.000 2.549 44 c HN 0.697 nan 8.230 nan 0.000 0.597 49 N N 1.035 119.717 118.700 -0.030 0.000 2.487 49 N HA 0.188 4.931 4.740 0.006 0.000 0.292 49 N C 0.740 176.201 175.510 -0.082 0.000 1.108 49 N CA -0.626 52.396 53.050 -0.047 0.000 0.956 49 N CB 1.369 39.832 38.487 -0.040 0.000 1.176 49 N HN 0.025 nan 8.380 nan 0.000 0.484 50 D N 0.772 121.117 120.400 -0.091 0.000 2.178 50 D HA -0.179 4.464 4.640 0.006 0.000 0.202 50 D C 0.741 176.921 176.300 -0.200 0.000 0.974 50 D CA 1.036 54.961 54.000 -0.125 0.000 0.841 50 D CB -0.256 40.485 40.800 -0.099 0.000 0.953 50 D HN 0.605 nan 8.370 nan 0.000 0.478 51 N N 0.594 119.182 118.700 -0.187 0.000 2.383 51 N HA -0.073 4.671 4.740 0.006 0.000 0.192 51 N C 1.270 176.597 175.510 -0.306 0.000 1.141 51 N CA 0.262 53.157 53.050 -0.258 0.000 0.851 51 N CB 0.437 38.830 38.487 -0.156 0.000 0.976 51 N HN 0.135 nan 8.380 nan 0.000 0.465 52 Q N 0.062 119.713 119.800 -0.248 0.000 2.350 52 Q HA 0.376 4.719 4.340 0.006 0.000 0.225 52 Q C -0.143 175.714 176.000 -0.237 0.000 0.878 52 Q CA 0.085 55.796 55.803 -0.153 0.000 0.935 52 Q CB 0.459 29.178 28.738 -0.032 0.000 1.099 52 Q HN 0.381 nan 8.270 nan 0.000 0.527 53 L N 0.757 121.780 121.223 -0.333 0.000 2.290 53 L HA 0.449 4.793 4.340 0.006 0.000 0.284 53 L C -0.984 175.625 176.870 -0.434 0.000 1.078 53 L CA -0.582 54.109 54.840 -0.248 0.000 0.815 53 L CB 0.499 42.474 42.059 -0.141 0.000 1.162 53 L HN 0.026 nan 8.230 nan 0.000 0.435 54 W N 1.543 122.815 121.300 -0.047 0.000 2.475 54 W HA 0.414 5.078 4.660 0.006 0.000 0.317 54 W C 0.031 176.522 176.519 -0.047 0.000 1.046 54 W CA -0.575 56.732 57.345 -0.064 0.000 1.215 54 W CB 1.909 31.306 29.460 -0.106 0.000 1.335 54 W HN 0.291 nan 8.180 nan 0.000 0.471 55 T N 5.395 120.046 114.554 0.163 0.000 2.739 55 T HA 0.227 4.581 4.350 0.006 0.000 0.298 55 T C 0.002 174.764 174.700 0.104 0.000 0.929 55 T CA -0.457 61.701 62.100 0.098 0.000 1.014 55 T CB -0.117 68.784 68.868 0.054 0.000 0.914 55 T HN -0.013 nan 8.240 nan 0.000 0.509 56 L N 4.874 126.147 121.223 0.083 0.000 2.361 56 L HA 0.383 4.727 4.340 0.006 0.000 0.278 56 L C 0.714 177.618 176.870 0.056 0.000 1.113 56 L CA 0.475 55.354 54.840 0.064 0.000 0.849 56 L CB 0.342 42.430 42.059 0.048 0.000 1.155 56 L HN 0.522 nan 8.230 nan 0.000 0.452 57 K N 2.760 123.196 120.400 0.060 0.000 2.245 57 K HA 0.351 4.675 4.320 0.006 0.000 0.234 57 K C 1.104 177.732 176.600 0.047 0.000 1.021 57 K CA -0.836 55.482 56.287 0.052 0.000 0.898 57 K CB 1.792 34.325 32.500 0.056 0.000 1.163 57 K HN 0.395 nan 8.250 nan 0.000 0.459 58 R N 1.325 121.849 120.500 0.039 0.000 2.189 58 R HA -0.092 4.251 4.340 0.006 0.000 0.218 58 R C 0.763 177.083 176.300 0.033 0.000 1.074 58 R CA 1.600 57.720 56.100 0.034 0.000 0.991 58 R CB 0.139 30.456 30.300 0.027 0.000 0.883 58 R HN 0.668 nan 8.270 nan 0.000 0.457 59 E N 0.663 120.886 120.200 0.038 0.000 2.444 59 E HA 0.090 4.443 4.350 0.006 0.000 0.191 59 E C 0.388 177.013 176.600 0.043 0.000 1.041 59 E CA 0.554 56.974 56.400 0.034 0.000 0.883 59 E CB 0.256 29.975 29.700 0.031 0.000 1.024 59 E HN 0.332 nan 8.360 nan 0.000 0.470 60 A N 0.439 123.292 122.820 0.056 0.000 3.080 60 A HA -0.175 4.148 4.320 0.006 0.000 0.254 60 A C 0.758 178.415 177.584 0.123 0.000 1.277 60 A CA 1.236 53.319 52.037 0.076 0.000 1.065 60 A CB -2.816 16.219 19.000 0.057 0.000 1.160 60 A HN 0.593 nan 8.150 nan 0.000 0.886 61 T N -0.368 114.255 114.554 0.116 0.000 2.747 61 T HA 0.646 4.999 4.350 0.006 0.000 0.301 61 T C 0.016 174.809 174.700 0.154 0.000 0.952 61 T CA -0.275 61.923 62.100 0.163 0.000 0.983 61 T CB 0.355 69.297 68.868 0.124 0.000 0.930 61 T HN 0.570 nan 8.240 nan 0.000 0.494 62 I N 3.896 124.564 120.570 0.164 0.000 2.494 62 I HA 0.249 4.423 4.170 0.006 0.000 0.289 62 I C 0.908 177.125 176.117 0.167 0.000 1.106 62 I CA -0.189 61.150 61.300 0.066 0.000 1.369 62 I CB 0.147 38.009 38.000 -0.231 0.000 1.410 62 I HN 0.465 nan 8.210 nan 0.000 0.523 63 R N 3.720 124.345 120.500 0.209 0.000 2.787 63 R HA 0.573 4.917 4.340 0.006 0.000 0.271 63 R C 0.140 176.561 176.300 0.201 0.000 0.993 63 R CA -0.345 55.877 56.100 0.204 0.000 0.993 63 R CB 2.162 32.531 30.300 0.115 0.000 1.155 63 R HN 0.588 nan 8.270 nan 0.000 0.486 64 S N -0.328 115.398 115.700 0.043 0.000 3.385 64 S HA 0.157 4.630 4.470 0.006 0.000 0.176 64 S C 0.123 174.594 174.600 -0.214 0.000 0.851 64 S CA -0.326 57.705 58.200 -0.283 0.000 1.039 64 S CB 0.153 62.847 63.200 -0.843 0.000 1.241 64 S HN 0.566 nan 8.310 nan 0.000 0.859 65 N N 1.566 120.142 118.700 -0.207 0.000 2.652 65 N HA 0.265 5.008 4.740 0.006 0.000 0.259 65 N C 0.663 176.131 175.510 -0.071 0.000 1.240 65 N CA 0.881 53.849 53.050 -0.138 0.000 0.951 65 N CB 0.037 38.443 38.487 -0.135 0.000 1.281 65 N HN 0.731 nan 8.380 nan 0.000 0.507 66 G N -1.362 107.411 108.800 -0.046 0.000 2.284 66 G HA2 -0.220 3.743 3.960 0.006 0.000 0.230 66 G HA3 -0.220 3.743 3.960 0.006 0.000 0.230 66 G C 0.517 175.428 174.900 0.018 0.000 1.021 66 G CA -0.077 45.015 45.100 -0.013 0.000 0.619 66 G HN 0.640 nan 8.290 nan 0.000 0.510 67 G N -0.779 108.037 108.800 0.026 0.000 2.477 67 G HA2 0.518 4.481 3.960 0.006 0.000 0.304 67 G HA3 0.518 4.481 3.960 0.006 0.000 0.304 67 G C 0.327 175.303 174.900 0.127 0.000 1.175 67 G CA 0.274 45.419 45.100 0.075 0.000 0.907 67 G HN 0.747 nan 8.290 nan 0.000 0.509 68 c N -0.315 118.386 118.600 0.169 0.000 2.347 68 c HA 0.466 5.040 4.570 0.006 0.000 0.366 68 c C 0.629 174.869 174.090 0.249 0.000 1.241 68 c CA -0.572 55.878 56.329 0.203 0.000 2.360 68 c CB 0.826 43.449 42.510 0.187 0.000 2.290 68 c HN 0.600 nan 8.230 nan 0.000 0.587 69 L N 2.547 123.924 121.223 0.256 0.000 2.268 69 L HA 0.310 4.654 4.340 0.006 0.000 0.289 69 L C -0.110 177.043 176.870 0.471 0.000 1.064 69 L CA 0.502 55.469 54.840 0.212 0.000 0.824 69 L CB 0.413 42.319 42.059 -0.254 0.000 1.202 69 L HN 0.862 nan 8.230 nan 0.000 0.433 70 T N 0.813 115.571 114.554 0.341 0.000 2.945 70 T HA 0.403 4.757 4.350 0.006 0.000 0.286 70 T C -0.022 174.836 174.700 0.263 0.000 1.025 70 T CA -0.559 61.703 62.100 0.271 0.000 1.039 70 T CB 1.597 70.538 68.868 0.122 0.000 1.068 70 T HN 0.591 nan 8.240 nan 0.000 0.497 71 T N -0.068 114.561 114.554 0.125 0.000 2.733 71 T HA 0.716 5.069 4.350 0.006 0.000 0.294 71 T C 0.102 174.816 174.700 0.023 0.000 0.956 71 T CA -0.902 61.248 62.100 0.083 0.000 0.987 71 T CB 0.897 69.731 68.868 -0.057 0.000 0.920 71 T HN 0.752 nan 8.240 nan 0.000 0.470 72 A N 2.643 125.494 122.820 0.052 0.000 2.248 72 A HA 0.935 5.258 4.320 0.006 0.000 0.316 72 A C 0.390 177.984 177.584 0.016 0.000 1.101 72 A CA -0.836 51.221 52.037 0.032 0.000 0.875 72 A CB 0.615 19.656 19.000 0.068 0.000 1.207 72 A HN 1.682 nan 8.150 nan 0.000 0.504 73 A N -0.260 122.566 122.820 0.011 0.000 3.277 73 A HA 0.624 4.948 4.320 0.006 0.000 0.281 73 A C 0.174 177.763 177.584 0.009 0.000 1.179 73 A CA 0.295 52.334 52.037 0.004 0.000 0.879 73 A CB -0.501 18.491 19.000 -0.012 0.000 1.374 73 A HN 2.073 nan 8.150 nan 0.000 0.590 77 Q N 0.452 120.254 119.800 0.004 0.000 2.591 77 Q HA 0.676 5.020 4.340 0.006 0.000 0.204 77 Q C -0.384 175.619 176.000 0.006 0.000 1.148 77 Q CA -0.012 55.794 55.803 0.004 0.000 0.981 77 Q CB 0.222 28.965 28.738 0.008 0.000 3.255 77 Q HN 0.155 nan 8.270 nan 0.000 0.512 78 A N 0.535 123.363 122.820 0.012 0.000 2.442 78 A HA 0.533 4.857 4.320 0.006 0.000 0.284 78 A C -1.480 176.127 177.584 0.038 0.000 1.058 78 A CA -0.955 51.093 52.037 0.019 0.000 0.738 78 A CB 1.206 20.211 19.000 0.008 0.000 1.242 78 A HN 0.554 nan 8.150 nan 0.000 0.421 79 K N 1.956 122.387 120.400 0.051 0.000 2.468 79 K HA 0.816 5.139 4.320 0.006 0.000 0.252 79 K C -0.148 176.503 176.600 0.085 0.000 0.932 79 K CA -0.260 56.064 56.287 0.061 0.000 0.794 79 K CB 2.193 34.722 32.500 0.049 0.000 1.241 79 K HN 1.030 nan 8.250 nan 0.000 0.428 80 A N 1.475 124.341 122.820 0.076 0.000 2.492 80 A HA 0.552 4.876 4.320 0.006 0.000 0.236 80 A C 0.416 178.046 177.584 0.077 0.000 1.078 80 A CA 0.860 52.940 52.037 0.070 0.000 0.773 80 A CB -0.132 18.814 19.000 -0.091 0.000 1.023 80 A HN 1.033 nan 8.150 nan 0.000 0.504 81 G N -0.479 108.387 108.800 0.111 0.000 2.519 81 G HA2 0.536 4.499 3.960 0.006 0.000 0.292 81 G HA3 0.536 4.499 3.960 0.006 0.000 0.292 81 G C -0.804 174.207 174.900 0.186 0.000 1.507 81 G CA -0.321 44.861 45.100 0.137 0.000 0.806 81 G HN 1.222 nan 8.290 nan 0.000 0.523 82 I N -1.163 119.517 120.570 0.183 0.000 2.677 82 I HA 0.888 5.061 4.170 0.006 0.000 0.305 82 I C -0.461 175.798 176.117 0.238 0.000 0.988 82 I CA -1.181 60.238 61.300 0.199 0.000 1.260 82 I CB 1.527 39.605 38.000 0.130 0.000 1.410 82 I HN 0.560 nan 8.210 nan 0.000 0.523 83 Y N 0.629 120.977 120.300 0.080 0.000 2.638 83 Y HA 0.229 4.782 4.550 0.006 0.000 0.334 83 Y C -1.383 174.548 175.900 0.053 0.000 1.182 83 Y CA -1.133 57.002 58.100 0.059 0.000 1.102 83 Y CB 1.334 39.830 38.460 0.060 0.000 1.343 83 Y HN 0.657 nan 8.280 nan 0.000 0.463 84 D N 2.333 122.890 120.400 0.262 0.000 2.487 84 D HA 0.009 4.652 4.640 0.006 0.000 0.243 84 D C 0.758 177.215 176.300 0.262 0.000 1.154 84 D CA 0.530 54.654 54.000 0.207 0.000 0.876 84 D CB 1.055 41.941 40.800 0.142 0.000 1.161 84 D HN 0.669 nan 8.370 nan 0.000 0.478 85 c N 1.744 120.437 118.600 0.155 0.000 2.422 85 c HA -0.089 4.485 4.570 0.006 0.000 0.286 85 c C 2.249 176.393 174.090 0.090 0.000 1.412 85 c CA 0.576 56.976 56.329 0.119 0.000 1.786 85 c CB -0.927 41.637 42.510 0.091 0.000 1.835 85 c HN 0.666 nan 8.230 nan 0.000 0.533 86 T N -0.712 113.900 114.554 0.096 0.000 3.037 86 T HA -0.031 4.323 4.350 0.006 0.000 0.252 86 T C 1.611 176.359 174.700 0.079 0.000 1.073 86 T CA 0.658 62.800 62.100 0.070 0.000 1.091 86 T CB -0.127 68.775 68.868 0.057 0.000 0.935 86 T HN 0.467 nan 8.240 nan 0.000 0.488 87 Q N 0.925 120.812 119.800 0.145 0.000 2.392 87 Q HA 0.446 4.789 4.340 0.006 0.000 0.203 87 Q C 0.674 176.694 176.000 0.034 0.000 0.917 87 Q CA -0.001 55.905 55.803 0.172 0.000 0.939 87 Q CB 0.116 29.079 28.738 0.376 0.000 1.063 87 Q HN 0.551 nan 8.270 nan 0.000 0.516 88 A N 0.894 123.696 122.820 -0.030 0.000 2.312 88 A HA 0.469 4.793 4.320 0.006 0.000 0.328 88 A C -0.156 177.364 177.584 -0.106 0.000 1.158 88 A CA -0.424 51.496 52.037 -0.194 0.000 0.821 88 A CB 1.045 19.933 19.000 -0.186 0.000 1.170 88 A HN 0.021 nan 8.150 nan 0.000 0.490 89 T N 1.390 115.865 114.554 -0.132 0.000 2.794 89 T HA 0.419 4.773 4.350 0.006 0.000 0.296 89 T C 1.489 176.136 174.700 -0.087 0.000 0.949 89 T CA 0.287 62.332 62.100 -0.093 0.000 1.101 89 T CB 0.349 69.159 68.868 -0.096 0.000 0.905 89 T HN 1.436 nan 8.240 nan 0.000 0.516 90 A N 5.014 127.796 122.820 -0.063 0.000 1.900 90 A HA -0.299 4.025 4.320 0.006 0.000 0.225 90 A C 1.939 179.465 177.584 -0.097 0.000 1.414 90 A CA 2.846 54.846 52.037 -0.061 0.000 0.702 90 A CB -1.384 17.587 19.000 -0.048 0.000 0.845 90 A HN 1.012 nan 8.150 nan 0.000 0.478 91 E N -0.237 119.898 120.200 -0.109 0.000 2.208 91 E HA -0.225 4.129 4.350 0.006 0.000 0.202 91 E C 1.686 178.158 176.600 -0.215 0.000 1.014 91 E CA 1.489 57.800 56.400 -0.148 0.000 0.819 91 E CB -0.450 29.173 29.700 -0.129 0.000 0.735 91 E HN 0.736 nan 8.360 nan 0.000 0.469 92 L N -0.055 121.055 121.223 -0.188 0.000 2.558 92 L HA 0.080 4.423 4.340 0.006 0.000 0.225 92 L C 1.691 178.444 176.870 -0.194 0.000 1.128 92 L CA 0.242 54.951 54.840 -0.217 0.000 0.868 92 L CB 0.223 42.184 42.059 -0.164 0.000 1.006 92 L HN -0.007 nan 8.230 nan 0.000 0.454 93 S N -0.360 115.256 115.700 -0.141 0.000 2.512 93 S HA 0.299 4.773 4.470 0.006 0.000 0.216 93 S C 0.868 175.457 174.600 -0.017 0.000 1.006 93 S CA -0.180 58.014 58.200 -0.010 0.000 0.915 93 S CB 0.570 63.794 63.200 0.040 0.000 0.824 93 S HN 0.292 nan 8.310 nan 0.000 0.497 94 A N 1.303 124.014 122.820 -0.182 0.000 2.252 94 A HA 0.603 4.927 4.320 0.006 0.000 0.309 94 A C -1.004 176.405 177.584 -0.293 0.000 1.285 94 A CA -0.402 51.559 52.037 -0.127 0.000 0.900 94 A CB 0.119 19.059 19.000 -0.101 0.000 1.157 94 A HN 0.454 nan 8.150 nan 0.000 0.536 95 W N 0.509 121.775 121.300 -0.057 0.000 2.647 95 W HA 0.640 5.303 4.660 0.005 0.000 0.353 95 W C 0.209 176.691 176.519 -0.061 0.000 1.080 95 W CA -0.314 56.984 57.345 -0.077 0.000 1.208 95 W CB 1.568 30.958 29.460 -0.118 0.000 1.396 95 W HN 0.652 nan 8.180 nan 0.000 0.573 96 E N 1.705 122.025 120.200 0.199 0.000 2.283 96 E HA 0.415 4.768 4.350 0.006 0.000 0.258 96 E C -1.347 175.312 176.600 0.099 0.000 0.893 96 E CA -0.418 56.046 56.400 0.107 0.000 0.798 96 E CB 0.874 30.605 29.700 0.052 0.000 1.242 96 E HN 0.300 nan 8.360 nan 0.000 0.414 97 I N 2.875 123.490 120.570 0.075 0.000 2.331 97 I HA 0.659 4.833 4.170 0.006 0.000 0.292 97 I C 0.145 176.304 176.117 0.071 0.000 0.998 97 I CA -0.553 60.784 61.300 0.063 0.000 1.267 97 I CB 1.676 39.697 38.000 0.035 0.000 1.386 97 I HN 0.444 nan 8.210 nan 0.000 0.476 98 A N 4.305 127.177 122.820 0.086 0.000 2.384 98 A HA 0.431 4.755 4.320 0.006 0.000 0.312 98 A C 0.547 178.192 177.584 0.102 0.000 1.113 98 A CA -0.659 51.433 52.037 0.091 0.000 0.779 98 A CB 0.858 19.918 19.000 0.099 0.000 1.307 98 A HN 0.786 nan 8.150 nan 0.000 0.436 99 D N 0.659 121.117 120.400 0.097 0.000 2.221 99 D HA -0.218 4.425 4.640 0.006 0.000 0.204 99 D C 1.406 177.776 176.300 0.117 0.000 0.982 99 D CA 1.886 55.948 54.000 0.103 0.000 0.857 99 D CB -0.169 40.690 40.800 0.097 0.000 0.934 99 D HN 0.833 nan 8.370 nan 0.000 0.475 100 N N 0.104 118.880 118.700 0.126 0.000 2.430 100 N HA -0.117 4.626 4.740 0.006 0.000 0.186 100 N C 1.421 177.015 175.510 0.139 0.000 1.032 100 N CA 1.294 54.428 53.050 0.139 0.000 0.893 100 N CB 0.028 38.629 38.487 0.189 0.000 0.957 100 N HN 0.160 nan 8.380 nan 0.000 0.442 101 G N -1.469 107.415 108.800 0.140 0.000 2.163 101 G HA2 -0.225 3.738 3.960 0.006 0.000 0.213 101 G HA3 -0.225 3.738 3.960 0.006 0.000 0.213 101 G C 0.008 175.026 174.900 0.197 0.000 0.991 101 G CA 0.224 45.413 45.100 0.148 0.000 0.653 101 G HN 0.408 nan 8.290 nan 0.000 0.518 102 T N 0.694 115.356 114.554 0.178 0.000 2.913 102 T HA 0.643 4.997 4.350 0.006 0.000 0.287 102 T C 0.417 175.212 174.700 0.159 0.000 1.008 102 T CA 0.171 62.381 62.100 0.184 0.000 1.067 102 T CB 1.335 70.267 68.868 0.106 0.000 0.996 102 T HN 0.289 nan 8.240 nan 0.000 0.513 103 I N 3.385 124.044 120.570 0.147 0.000 2.563 103 I HA 0.388 4.561 4.170 0.006 0.000 0.276 103 I C -0.472 175.749 176.117 0.173 0.000 1.074 103 I CA -0.360 60.975 61.300 0.058 0.000 1.124 103 I CB 0.747 38.614 38.000 -0.223 0.000 1.225 103 I HN 0.410 nan 8.210 nan 0.000 0.482 104 I N 5.050 125.726 120.570 0.177 0.000 2.793 104 I HA 0.332 4.506 4.170 0.006 0.000 0.313 104 I C -0.279 175.869 176.117 0.052 0.000 0.998 104 I CA -0.492 60.887 61.300 0.131 0.000 1.140 104 I CB 2.074 40.087 38.000 0.022 0.000 1.327 104 I HN 0.541 nan 8.210 nan 0.000 0.491 105 N N 6.861 125.433 118.700 -0.213 0.000 2.800 105 N HA 0.244 4.988 4.740 0.006 0.000 0.240 105 N C -2.036 173.292 175.510 -0.303 0.000 1.096 105 N CA -1.786 50.938 53.050 -0.543 0.000 0.877 105 N CB 1.392 39.303 38.487 -0.960 0.000 1.138 105 N HN 0.270 nan 8.380 nan 0.000 0.509 106 P HA -0.263 nan 4.420 nan 0.000 0.222 106 P C 1.078 178.296 177.300 -0.136 0.000 1.155 106 P CA 1.648 64.668 63.100 -0.133 0.000 0.890 106 P CB 0.230 31.869 31.700 -0.102 0.000 0.790 107 A N 0.175 122.892 122.820 -0.173 0.000 1.877 107 A HA -0.178 4.145 4.320 0.006 0.000 0.216 107 A C 2.543 180.044 177.584 -0.138 0.000 1.186 107 A CA 2.793 54.742 52.037 -0.146 0.000 0.620 107 A CB -1.486 17.416 19.000 -0.163 0.000 0.822 107 A HN 0.411 nan 8.150 nan 0.000 0.443 108 S N -2.446 113.149 115.700 -0.175 0.000 2.395 108 S HA 0.042 4.515 4.470 0.006 0.000 0.225 108 S C 1.142 175.674 174.600 -0.113 0.000 1.027 108 S CA 1.415 59.529 58.200 -0.142 0.000 0.965 108 S CB -0.079 63.021 63.200 -0.167 0.000 0.812 108 S HN 1.464 nan 8.310 nan 0.000 0.482 109 S N -1.066 114.560 115.700 -0.123 0.000 2.827 109 S HA -0.096 4.377 4.470 0.006 0.000 0.269 109 S C -0.326 174.223 174.600 -0.084 0.000 1.323 109 S CA 0.410 58.555 58.200 -0.092 0.000 1.176 109 S CB -2.047 61.111 63.200 -0.070 0.000 1.436 109 S HN 0.457 nan 8.310 nan 0.000 0.673 110 L N 2.154 123.320 121.223 -0.094 0.000 2.357 110 L HA 0.791 5.134 4.340 0.006 0.000 0.273 110 L C 0.374 177.233 176.870 -0.018 0.000 1.080 110 L CA 0.104 54.910 54.840 -0.056 0.000 0.803 110 L CB 1.560 43.589 42.059 -0.050 0.000 1.174 110 L HN 0.343 nan 8.230 nan 0.000 0.443 111 V N 2.859 122.790 119.914 0.028 0.000 2.919 111 V HA 0.527 4.650 4.120 0.006 0.000 0.316 111 V C -0.313 175.877 176.094 0.159 0.000 1.077 111 V CA -1.034 61.326 62.300 0.100 0.000 0.977 111 V CB 1.986 33.835 31.823 0.042 0.000 1.039 111 V HN 0.558 nan 8.190 nan 0.000 0.441 112 L N 4.076 125.410 121.223 0.184 0.000 2.462 112 L HA 0.435 4.778 4.340 0.006 0.000 0.272 112 L C 0.432 177.522 176.870 0.367 0.000 1.166 112 L CA 0.856 55.763 54.840 0.111 0.000 0.880 112 L CB 1.123 42.964 42.059 -0.364 0.000 1.142 112 L HN 1.136 nan 8.230 nan 0.000 0.473 113 S N 2.448 118.329 115.700 0.301 0.000 2.588 113 S HA 0.620 5.094 4.470 0.006 0.000 0.275 113 S C -0.803 173.940 174.600 0.238 0.000 1.130 113 S CA -0.670 57.691 58.200 0.269 0.000 0.855 113 S CB 2.151 65.417 63.200 0.111 0.000 1.116 113 S HN 0.515 nan 8.310 nan 0.000 0.472 114 S N 2.254 118.024 115.700 0.116 0.000 2.532 114 S HA 0.497 4.971 4.470 0.006 0.000 0.256 114 S C 1.313 175.902 174.600 -0.018 0.000 1.298 114 S CA -0.468 57.764 58.200 0.054 0.000 1.166 114 S CB 0.611 63.803 63.200 -0.014 0.000 1.022 114 S HN 1.157 nan 8.310 nan 0.000 0.480 115 G N 2.743 111.540 108.800 -0.006 0.000 2.681 115 G HA2 0.006 3.969 3.960 0.006 0.000 0.220 115 G HA3 0.006 3.969 3.960 0.006 0.000 0.220 115 G C 0.509 175.380 174.900 -0.048 0.000 1.210 115 G CA 0.982 46.067 45.100 -0.026 0.000 0.783 115 G HN 1.078 nan 8.290 nan 0.000 0.609 116 A N -1.112 121.672 122.820 -0.060 0.000 2.374 116 A HA 0.776 5.100 4.320 0.006 0.000 0.317 116 A C 0.201 177.708 177.584 -0.129 0.000 1.094 116 A CA 0.192 52.180 52.037 -0.081 0.000 0.765 116 A CB 1.727 20.684 19.000 -0.072 0.000 1.268 116 A HN 1.289 nan 8.150 nan 0.000 0.438 117 A N 2.446 125.185 122.820 -0.135 0.000 3.037 117 A HA 0.438 4.762 4.320 0.006 0.000 0.272 117 A C 0.124 177.512 177.584 -0.326 0.000 1.723 117 A CA -0.127 51.790 52.037 -0.199 0.000 1.413 117 A CB -0.973 17.982 19.000 -0.074 0.000 1.112 117 A HN 0.754 nan 8.150 nan 0.000 0.606 118 N N -0.141 118.302 118.700 -0.429 0.000 2.242 118 N HA 0.345 5.088 4.740 0.006 0.000 0.292 118 N C -0.331 174.849 175.510 -0.550 0.000 1.125 118 N CA -0.400 52.396 53.050 -0.424 0.000 0.783 118 N CB 1.857 40.227 38.487 -0.196 0.000 1.558 118 N HN 0.450 nan 8.380 nan 0.000 0.472 119 S N 1.890 117.311 115.700 -0.465 0.000 2.572 119 S HA 0.119 4.592 4.470 0.006 0.000 0.279 119 S C 1.145 175.686 174.600 -0.098 0.000 1.341 119 S CA 0.063 58.125 58.200 -0.231 0.000 1.043 119 S CB 0.084 63.327 63.200 0.071 0.000 0.887 119 S HN 0.653 nan 8.310 nan 0.000 0.516 120 L N -0.139 121.068 121.223 -0.027 0.000 4.739 120 L HA -0.196 4.148 4.340 0.006 0.000 0.437 120 L C 0.517 177.375 176.870 -0.020 0.000 1.117 120 L CA 0.760 55.599 54.840 -0.001 0.000 0.970 120 L CB -2.030 40.034 42.059 0.009 0.000 1.965 120 L HN 0.779 nan 8.230 nan 0.000 0.872 121 L N 1.021 122.208 121.223 -0.060 0.000 2.410 121 L HA 0.305 4.649 4.340 0.006 0.000 0.273 121 L C 0.568 177.430 176.870 -0.014 0.000 1.144 121 L CA -0.186 54.622 54.840 -0.053 0.000 0.863 121 L CB 0.487 42.486 42.059 -0.101 0.000 1.140 121 L HN -0.068 nan 8.230 nan 0.000 0.463 122 D N 4.212 124.613 120.400 0.001 0.000 2.472 122 D HA 0.133 4.777 4.640 0.006 0.000 0.237 122 D C -0.277 176.041 176.300 0.031 0.000 1.141 122 D CA 0.511 54.523 54.000 0.020 0.000 0.875 122 D CB 0.817 41.628 40.800 0.018 0.000 1.192 122 D HN 0.457 nan 8.370 nan 0.000 0.450 123 L N 1.712 122.963 121.223 0.046 0.000 2.292 123 L HA 0.534 4.877 4.340 0.006 0.000 0.284 123 L C 0.752 177.652 176.870 0.051 0.000 1.065 123 L CA 0.038 54.918 54.840 0.067 0.000 0.806 123 L CB 1.304 43.396 42.059 0.056 0.000 1.175 123 L HN 0.397 nan 8.230 nan 0.000 0.431 124 G N 2.913 111.753 108.800 0.066 0.000 2.498 124 G HA2 0.597 4.560 3.960 0.006 0.000 0.312 124 G HA3 0.597 4.560 3.960 0.006 0.000 0.312 124 G C -1.754 173.191 174.900 0.074 0.000 1.230 124 G CA -0.473 44.661 45.100 0.057 0.000 0.968 124 G HN 0.386 nan 8.290 nan 0.000 0.481 125 V N 0.643 120.600 119.914 0.071 0.000 2.459 125 V HA 0.554 4.677 4.120 0.006 0.000 0.295 125 V C -0.090 176.035 176.094 0.052 0.000 1.029 125 V CA -0.229 62.124 62.300 0.088 0.000 0.874 125 V CB 1.317 33.215 31.823 0.126 0.000 0.985 125 V HN 0.946 nan 8.190 nan 0.000 0.438 126 Q N 1.935 121.762 119.800 0.044 0.000 3.232 126 Q HA 0.558 4.901 4.340 0.006 0.000 0.348 126 Q C -0.673 175.322 176.000 -0.008 0.000 0.877 126 Q CA -0.785 55.025 55.803 0.012 0.000 0.835 126 Q CB 1.827 30.568 28.738 0.005 0.000 1.450 126 Q HN 0.733 nan 8.270 nan 0.000 0.471 127 T N 0.248 114.786 114.554 -0.027 0.000 2.902 127 T HA 0.258 4.612 4.350 0.006 0.000 0.280 127 T C -0.035 174.616 174.700 -0.083 0.000 0.992 127 T CA -0.755 61.315 62.100 -0.050 0.000 1.015 127 T CB 0.390 69.232 68.868 -0.043 0.000 1.044 127 T HN 0.285 nan 8.240 nan 0.000 0.520 128 N N 1.161 119.781 118.700 -0.133 0.000 2.466 128 N HA 0.146 4.890 4.740 0.006 0.000 0.263 128 N C 0.541 175.904 175.510 -0.245 0.000 1.178 128 N CA -0.034 52.856 53.050 -0.266 0.000 0.983 128 N CB -0.117 38.124 38.487 -0.411 0.000 1.331 128 N HN 0.499 nan 8.380 nan 0.000 0.500 129 S N 2.020 117.618 115.700 -0.170 0.000 2.524 129 S HA 0.038 4.512 4.470 0.006 0.000 0.216 129 S C -0.256 174.310 174.600 -0.057 0.000 0.987 129 S CA -0.196 57.940 58.200 -0.107 0.000 0.909 129 S CB -0.070 63.047 63.200 -0.138 0.000 0.781 129 S HN 0.705 nan 8.310 nan 0.000 0.521 130 Y N -0.554 119.684 120.300 -0.105 0.000 4.569 130 Y HA -0.278 4.275 4.550 0.005 0.000 0.237 130 Y C 0.784 176.566 175.900 -0.196 0.000 1.090 130 Y CA -0.107 57.934 58.100 -0.098 0.000 2.052 130 Y CB -2.351 36.099 38.460 -0.018 0.000 1.621 130 Y HN 0.324 nan 8.280 nan 0.000 0.682 131 A N 0.086 122.841 122.820 -0.108 0.000 2.346 131 A HA 0.465 4.788 4.320 0.006 0.000 0.255 131 A C 1.565 179.062 177.584 -0.145 0.000 1.113 131 A CA 0.356 52.291 52.037 -0.170 0.000 0.798 131 A CB 0.294 19.195 19.000 -0.166 0.000 1.073 131 A HN 0.682 nan 8.150 nan 0.000 0.502 132 S N -0.790 114.810 115.700 -0.167 0.000 2.528 132 S HA 0.154 4.628 4.470 0.006 0.000 0.219 132 S C 1.515 175.991 174.600 -0.206 0.000 0.985 132 S CA 1.036 59.135 58.200 -0.170 0.000 0.914 132 S CB -0.363 62.749 63.200 -0.148 0.000 0.776 132 S HN 1.217 nan 8.310 nan 0.000 0.526 133 A N 0.620 123.330 122.820 -0.183 0.000 2.208 133 A HA 0.232 4.556 4.320 0.006 0.000 0.209 133 A C 1.668 179.116 177.584 -0.227 0.000 1.161 133 A CA 0.351 52.272 52.037 -0.194 0.000 0.782 133 A CB -0.178 18.748 19.000 -0.125 0.000 0.816 133 A HN 0.716 nan 8.150 nan 0.000 0.477 134 Q N -0.447 119.233 119.800 -0.200 0.000 2.135 134 Q HA 0.237 4.581 4.340 0.006 0.000 0.222 134 Q C 0.437 176.326 176.000 -0.186 0.000 0.808 134 Q CA -0.030 55.717 55.803 -0.094 0.000 1.049 134 Q CB 1.045 29.789 28.738 0.010 0.000 1.168 134 Q HN 0.450 nan 8.270 nan 0.000 0.483 135 G N 0.411 108.955 108.800 -0.427 0.000 2.332 135 G HA2 0.436 4.400 3.960 0.006 0.000 0.310 135 G HA3 0.436 4.400 3.960 0.006 0.000 0.310 135 G C -1.344 173.178 174.900 -0.630 0.000 1.123 135 G CA -0.244 44.662 45.100 -0.322 0.000 0.873 135 G HN 0.082 nan 8.290 nan 0.000 0.460 136 W N 0.014 121.312 121.300 -0.004 0.000 3.207 136 W HA 0.791 5.455 4.660 0.006 0.000 0.326 136 W C 0.277 176.798 176.519 0.002 0.000 1.190 136 W CA -1.069 56.267 57.345 -0.014 0.000 1.011 136 W CB 1.841 31.267 29.460 -0.057 0.000 1.511 136 W HN 0.514 nan 8.180 nan 0.000 0.606 137 R N 1.018 121.685 120.500 0.279 0.000 2.867 137 R HA 0.281 4.625 4.340 0.006 0.000 0.288 137 R C -1.033 175.343 176.300 0.127 0.000 1.360 137 R CA -0.185 56.009 56.100 0.157 0.000 1.042 137 R CB 0.724 31.088 30.300 0.107 0.000 1.287 137 R HN 0.471 nan 8.270 nan 0.000 0.404 138 T N 0.966 115.575 114.554 0.091 0.000 2.814 138 T HA 0.699 5.052 4.350 0.006 0.000 0.297 138 T C 0.319 175.054 174.700 0.058 0.000 0.956 138 T CA 0.487 62.623 62.100 0.060 0.000 1.123 138 T CB 1.246 70.131 68.868 0.028 0.000 0.902 138 T HN 0.826 nan 8.240 nan 0.000 0.528 139 G N 2.691 111.526 108.800 0.059 0.000 2.386 139 G HA2 0.104 4.068 3.960 0.006 0.000 0.302 139 G HA3 0.104 4.068 3.960 0.006 0.000 0.302 139 G C 0.194 175.121 174.900 0.044 0.000 1.629 139 G CA -0.632 44.494 45.100 0.044 0.000 0.917 139 G HN 0.625 nan 8.290 nan 0.000 0.676 140 N N -0.455 118.263 118.700 0.031 0.000 2.084 140 N HA -0.092 4.651 4.740 0.006 0.000 0.190 140 N C 0.375 175.896 175.510 0.019 0.000 1.030 140 N CA 0.657 53.723 53.050 0.027 0.000 0.849 140 N CB 0.095 38.592 38.487 0.015 0.000 1.012 140 N HN 0.479 nan 8.380 nan 0.000 0.423 141 E N 0.460 120.664 120.200 0.006 0.000 2.351 141 E HA -0.023 4.331 4.350 0.006 0.000 0.266 141 E C 0.384 176.988 176.600 0.007 0.000 1.031 141 E CA 0.350 56.747 56.400 -0.004 0.000 0.911 141 E CB 1.195 30.881 29.700 -0.024 0.000 0.986 141 E HN 0.421 nan 8.360 nan 0.000 0.446 142 T N -0.933 113.625 114.554 0.007 0.000 2.955 142 T HA 0.111 4.464 4.350 0.006 0.000 0.251 142 T C 1.067 175.766 174.700 -0.001 0.000 1.002 142 T CA -0.348 61.761 62.100 0.016 0.000 0.970 142 T CB 0.329 69.214 68.868 0.027 0.000 1.091 142 T HN 0.126 nan 8.240 nan 0.000 0.495 143 S N 1.775 117.466 115.700 -0.014 0.000 2.592 143 S HA 0.536 5.010 4.470 0.006 0.000 0.256 143 S C 0.683 175.274 174.600 -0.015 0.000 1.369 143 S CA -0.281 57.905 58.200 -0.023 0.000 0.984 143 S CB 0.041 63.225 63.200 -0.026 0.000 0.919 143 S HN 0.759 nan 8.310 nan 0.000 0.576 144 A N 1.592 124.404 122.820 -0.014 0.000 2.362 144 A HA 0.420 4.744 4.320 0.006 0.000 0.276 144 A C 0.339 177.924 177.584 0.002 0.000 1.153 144 A CA -0.258 51.780 52.037 0.002 0.000 0.813 144 A CB 0.223 19.228 19.000 0.009 0.000 1.081 144 A HN 0.560 nan 8.150 nan 0.000 0.507 145 S N 2.365 118.067 115.700 0.004 0.000 2.405 145 S HA 0.339 4.813 4.470 0.006 0.000 0.291 145 S C -0.143 174.474 174.600 0.028 0.000 1.137 145 S CA -0.447 57.749 58.200 -0.006 0.000 1.061 145 S CB -0.403 62.775 63.200 -0.037 0.000 1.001 145 S HN 0.566 nan 8.310 nan 0.000 0.507 146 V N 6.899 126.834 119.914 0.036 0.000 2.389 146 V HA 0.386 4.510 4.120 0.006 0.000 0.264 146 V C 0.886 177.034 176.094 0.090 0.000 1.049 146 V CA -0.246 62.092 62.300 0.063 0.000 0.932 146 V CB 0.344 32.191 31.823 0.040 0.000 1.011 146 V HN 0.996 nan 8.190 nan 0.000 0.475 147 T N 2.044 116.672 114.554 0.123 0.000 2.773 147 T HA 0.628 4.982 4.350 0.006 0.000 0.278 147 T C -0.703 174.105 174.700 0.180 0.000 1.011 147 T CA -0.846 61.339 62.100 0.141 0.000 1.014 147 T CB 2.103 71.038 68.868 0.111 0.000 1.293 147 T HN 0.476 nan 8.240 nan 0.000 0.554 148 Q N 0.437 120.333 119.800 0.160 0.000 2.327 148 Q HA 0.577 4.920 4.340 0.006 0.000 0.270 148 Q C -1.378 174.731 176.000 0.181 0.000 1.022 148 Q CA -0.711 55.207 55.803 0.192 0.000 0.773 148 Q CB 0.848 29.659 28.738 0.122 0.000 1.251 148 Q HN 0.671 nan 8.270 nan 0.000 0.457 149 I N 3.157 123.867 120.570 0.234 0.000 2.337 149 I HA 0.230 4.403 4.170 0.006 0.000 0.291 149 I C -0.292 175.981 176.117 0.260 0.000 1.046 149 I CA -0.150 61.278 61.300 0.213 0.000 1.324 149 I CB 1.336 39.384 38.000 0.079 0.000 1.409 149 I HN 0.530 nan 8.210 nan 0.000 0.494 150 S N 3.945 119.790 115.700 0.242 0.000 2.565 150 S HA 0.791 5.264 4.470 0.006 0.000 0.290 150 S C 0.435 175.122 174.600 0.146 0.000 1.150 150 S CA -0.603 57.695 58.200 0.164 0.000 1.058 150 S CB 2.040 65.287 63.200 0.079 0.000 1.032 150 S HN 0.825 nan 8.310 nan 0.000 0.510 151 G N 0.631 109.373 108.800 -0.097 0.000 3.377 151 G HA2 0.467 4.431 3.960 0.006 0.000 0.182 151 G HA3 0.467 4.431 3.960 0.006 0.000 0.182 151 G C -0.522 174.082 174.900 -0.493 0.000 1.166 151 G CA -0.421 44.319 45.100 -0.599 0.000 0.771 151 G HN 0.639 nan 8.290 nan 0.000 0.701 152 S N 0.270 115.611 115.700 -0.598 0.000 2.516 152 S HA 0.410 4.884 4.470 0.006 0.000 0.282 152 S C 1.054 175.529 174.600 -0.208 0.000 1.286 152 S CA 1.097 59.080 58.200 -0.361 0.000 1.066 152 S CB 0.090 63.083 63.200 -0.345 0.000 0.884 152 S HN 2.100 nan 8.310 nan 0.000 0.491 153 A N 4.645 127.372 122.820 -0.154 0.000 2.822 153 A HA -0.162 4.162 4.320 0.006 0.000 0.287 153 A C 0.816 178.354 177.584 -0.077 0.000 1.479 153 A CA 1.269 53.246 52.037 -0.100 0.000 0.779 153 A CB -2.110 16.839 19.000 -0.085 0.000 1.022 153 A HN 1.237 nan 8.150 nan 0.000 0.532 154 Q N -4.140 115.610 119.800 -0.083 0.000 2.481 154 Q HA -0.235 4.108 4.340 0.006 0.000 0.272 154 Q C -0.270 175.713 176.000 -0.027 0.000 1.157 154 Q CA 1.686 57.459 55.803 -0.050 0.000 0.935 154 Q CB -2.342 26.375 28.738 -0.035 0.000 1.338 154 Q HN 0.913 nan 8.270 nan 0.000 0.494 155 L N -0.057 121.143 121.223 -0.039 0.000 2.322 155 L HA 0.367 4.710 4.340 0.006 0.000 0.279 155 L C 0.542 177.438 176.870 0.043 0.000 1.036 155 L CA -0.168 54.675 54.840 0.006 0.000 0.807 155 L CB 1.614 43.674 42.059 0.002 0.000 1.226 155 L HN 0.282 nan 8.230 nan 0.000 0.433 156 c N 2.321 120.979 118.600 0.097 0.000 2.362 156 c HA 0.503 5.077 4.570 0.006 0.000 0.363 156 c C 0.548 174.771 174.090 0.222 0.000 1.220 156 c CA -0.840 55.583 56.329 0.157 0.000 2.379 156 c CB 1.097 43.695 42.510 0.147 0.000 2.351 156 c HN 0.712 nan 8.230 nan 0.000 0.582 157 M N 2.242 122.021 119.600 0.299 0.000 2.080 157 M HA 0.258 4.742 4.480 0.006 0.000 0.350 157 M C -0.129 176.468 176.300 0.496 0.000 1.173 157 M CA 0.333 55.836 55.300 0.337 0.000 1.052 157 M CB 0.387 33.079 32.600 0.153 0.000 1.577 157 M HN 0.734 nan 8.290 nan 0.000 0.455 158 Q N 1.796 121.778 119.800 0.303 0.000 2.486 158 Q HA 0.843 5.187 4.340 0.006 0.000 0.274 158 Q C -1.125 174.921 176.000 0.077 0.000 1.076 158 Q CA -0.730 55.166 55.803 0.155 0.000 0.872 158 Q CB 2.437 31.181 28.738 0.010 0.000 1.383 158 Q HN 0.837 nan 8.270 nan 0.000 0.478 159 A N 0.582 123.328 122.820 -0.124 0.000 2.452 159 A HA 0.473 4.797 4.320 0.006 0.000 0.285 159 A C -0.107 177.245 177.584 -0.386 0.000 1.209 159 A CA -0.275 51.651 52.037 -0.186 0.000 0.940 159 A CB 0.068 18.939 19.000 -0.216 0.000 1.440 159 A HN 1.043 nan 8.150 nan 0.000 0.480 160 N N -0.497 118.067 118.700 -0.227 0.000 1.227 160 N HA -0.233 4.510 4.740 0.006 0.000 0.121 160 N C 0.673 176.141 175.510 -0.071 0.000 0.567 160 N CA 0.940 53.965 53.050 -0.042 0.000 0.828 160 N CB -0.986 37.524 38.487 0.037 0.000 1.240 160 N HN 1.073 nan 8.380 nan 0.000 0.775 161 G N -0.116 108.666 108.800 -0.030 0.000 2.334 161 G HA2 0.285 4.248 3.960 0.006 0.000 0.261 161 G HA3 0.285 4.248 3.960 0.006 0.000 0.261 161 G C -2.201 172.670 174.900 -0.048 0.000 1.257 161 G CA -0.690 44.388 45.100 -0.036 0.000 0.935 161 G HN 0.434 nan 8.290 nan 0.000 0.480 162 P HA -0.219 nan 4.420 nan 0.000 0.158 162 P C 0.757 178.046 177.300 -0.019 0.000 0.792 162 P CA 0.513 63.574 63.100 -0.065 0.000 1.125 162 P CB -0.449 31.205 31.700 -0.075 0.000 1.321 163 N N 1.802 120.492 118.700 -0.017 0.000 2.028 163 N HA -0.034 4.710 4.740 0.006 0.000 0.277 163 N C -0.430 174.992 175.510 -0.146 0.000 1.212 163 N CA 0.324 53.366 53.050 -0.014 0.000 0.833 163 N CB 0.158 38.676 38.487 0.053 0.000 1.058 163 N HN 0.152 nan 8.380 nan 0.000 0.475 164 L N 0.402 121.574 121.223 -0.085 0.000 2.505 164 L HA 0.678 5.021 4.340 0.006 0.000 0.266 164 L C -1.086 175.792 176.870 0.013 0.000 0.954 164 L CA -0.881 53.862 54.840 -0.162 0.000 0.852 164 L CB 0.442 42.530 42.059 0.048 0.000 1.282 164 L HN 0.621 nan 8.230 nan 0.000 0.403 165 W N 1.683 123.052 121.300 0.114 0.000 3.583 165 W HA 0.929 5.592 4.660 0.005 0.000 0.376 165 W C -0.801 175.792 176.519 0.124 0.000 1.282 165 W CA -1.313 56.091 57.345 0.099 0.000 0.959 165 W CB 0.607 30.110 29.460 0.071 0.000 1.968 165 W HN 0.417 nan 8.180 nan 0.000 0.640 166 M N 1.538 121.459 119.600 0.535 0.000 2.578 166 M HA 0.601 5.084 4.480 0.006 0.000 0.321 166 M C -0.659 175.875 176.300 0.390 0.000 1.182 166 M CA -0.574 54.937 55.300 0.352 0.000 0.965 166 M CB 1.937 34.662 32.600 0.209 0.000 1.694 166 M HN 0.461 nan 8.290 nan 0.000 0.461 167 S N 0.127 115.979 115.700 0.253 0.000 2.596 167 S HA 0.309 4.783 4.470 0.006 0.000 0.270 167 S C -1.329 173.346 174.600 0.126 0.000 1.155 167 S CA -0.813 57.511 58.200 0.206 0.000 0.827 167 S CB 1.977 65.317 63.200 0.233 0.000 1.130 167 S HN 0.676 nan 8.310 nan 0.000 0.467 168 E N 0.780 121.035 120.200 0.092 0.000 2.437 168 E HA 0.078 4.432 4.350 0.006 0.000 0.263 168 E C -0.604 176.034 176.600 0.063 0.000 1.030 168 E CA 0.198 56.635 56.400 0.061 0.000 0.934 168 E CB 0.306 30.033 29.700 0.045 0.000 0.943 168 E HN 0.507 nan 8.360 nan 0.000 0.444 169 c N 2.754 121.385 118.600 0.051 0.000 2.452 169 c HA 0.223 4.797 4.570 0.006 0.000 0.379 169 c C 1.677 175.788 174.090 0.035 0.000 1.275 169 c CA -0.424 55.935 56.329 0.050 0.000 2.056 169 c CB 0.439 42.976 42.510 0.045 0.000 2.506 169 c HN 0.911 nan 8.230 nan 0.000 0.560 170 R N 2.211 122.730 120.500 0.032 0.000 2.189 170 R HA 0.306 4.650 4.340 0.006 0.000 0.203 170 R C 1.234 177.544 176.300 0.015 0.000 1.012 170 R CA 1.124 57.237 56.100 0.021 0.000 1.015 170 R CB -0.051 30.259 30.300 0.017 0.000 0.938 170 R HN 1.038 nan 8.270 nan 0.000 0.472 171 A N -1.119 121.712 122.820 0.018 0.000 3.232 171 A HA -0.097 4.227 4.320 0.006 0.000 0.238 171 A C 0.657 178.246 177.584 0.009 0.000 1.344 171 A CA 0.762 52.808 52.037 0.014 0.000 0.875 171 A CB -2.012 16.994 19.000 0.009 0.000 1.070 171 A HN 0.655 nan 8.150 nan 0.000 0.653 172 G N -0.941 107.862 108.800 0.006 0.000 4.616 172 G HA2 0.359 4.322 3.960 0.006 0.000 0.214 172 G HA3 0.359 4.322 3.960 0.006 0.000 0.214 172 G C -0.159 174.736 174.900 -0.010 0.000 0.653 172 G CA 0.497 45.597 45.100 -0.000 0.000 0.816 172 G HN 1.422 nan 8.290 nan 0.000 0.601 173 K N 0.352 120.745 120.400 -0.012 0.000 2.211 173 K HA 0.770 5.093 4.320 0.006 0.000 0.275 173 K C 1.007 177.575 176.600 -0.053 0.000 1.024 173 K CA -0.059 56.211 56.287 -0.028 0.000 0.887 173 K CB 2.268 34.755 32.500 -0.021 0.000 1.084 173 K HN 0.089 nan 8.250 nan 0.000 0.463 174 A N 3.076 125.852 122.820 -0.073 0.000 2.259 174 A HA -0.099 4.224 4.320 0.006 0.000 0.212 174 A C 1.272 178.740 177.584 -0.194 0.000 1.178 174 A CA 0.735 52.701 52.037 -0.118 0.000 0.734 174 A CB -0.438 18.498 19.000 -0.107 0.000 0.774 174 A HN 0.846 nan 8.150 nan 0.000 0.481 175 E N 0.184 120.286 120.200 -0.164 0.000 2.208 175 E HA -0.122 4.231 4.350 0.006 0.000 0.193 175 E C 1.433 177.869 176.600 -0.273 0.000 0.988 175 E CA 0.962 57.232 56.400 -0.216 0.000 0.828 175 E CB -0.212 29.410 29.700 -0.131 0.000 0.763 175 E HN 0.852 nan 8.360 nan 0.000 0.478 176 Q N 0.089 119.795 119.800 -0.157 0.000 2.247 176 Q HA 0.143 4.487 4.340 0.006 0.000 0.204 176 Q C 0.153 176.124 176.000 -0.047 0.000 0.872 176 Q CA -0.088 55.704 55.803 -0.018 0.000 0.951 176 Q CB 0.561 29.355 28.738 0.092 0.000 1.099 176 Q HN 0.035 nan 8.270 nan 0.000 0.501 177 Q N 0.178 119.820 119.800 -0.264 0.000 2.230 177 Q HA 0.307 4.651 4.340 0.006 0.000 0.248 177 Q C -1.579 174.156 176.000 -0.443 0.000 0.915 177 Q CA 0.249 55.954 55.803 -0.163 0.000 0.900 177 Q CB 0.849 29.519 28.738 -0.113 0.000 1.229 177 Q HN 0.092 nan 8.270 nan 0.000 0.439 178 W N 0.716 122.021 121.300 0.009 0.000 3.032 178 W HA 0.732 5.395 4.660 0.005 0.000 0.335 178 W C -0.985 175.542 176.519 0.012 0.000 1.154 178 W CA -0.890 56.460 57.345 0.008 0.000 1.204 178 W CB 1.419 30.886 29.460 0.011 0.000 1.416 178 W HN 0.612 nan 8.180 nan 0.000 0.521 179 A N 2.580 125.543 122.820 0.238 0.000 2.304 179 A HA 0.810 5.134 4.320 0.006 0.000 0.323 179 A C -1.541 176.135 177.584 0.153 0.000 1.195 179 A CA -0.586 51.536 52.037 0.142 0.000 0.826 179 A CB 0.553 19.601 19.000 0.081 0.000 1.184 179 A HN 0.532 nan 8.150 nan 0.000 0.496 180 L N 3.343 124.629 121.223 0.106 0.000 2.277 180 L HA 0.418 4.762 4.340 0.006 0.000 0.284 180 L C -0.222 176.688 176.870 0.067 0.000 1.028 180 L CA 0.069 54.968 54.840 0.098 0.000 0.835 180 L CB 0.481 42.576 42.059 0.059 0.000 1.215 180 L HN 0.647 nan 8.230 nan 0.000 0.425 181 L N 1.720 122.987 121.223 0.073 0.000 2.421 181 L HA 0.322 4.666 4.340 0.006 0.000 0.263 181 L C 1.694 178.586 176.870 0.037 0.000 1.122 181 L CA 0.147 55.013 54.840 0.043 0.000 0.804 181 L CB 1.261 43.341 42.059 0.036 0.000 1.150 181 L HN 0.785 nan 8.230 nan 0.000 0.457 182 T N -3.360 111.207 114.554 0.022 0.000 3.052 182 T HA -0.134 4.220 4.350 0.006 0.000 0.270 182 T C 0.720 175.412 174.700 -0.015 0.000 1.147 182 T CA 1.041 63.156 62.100 0.025 0.000 1.089 182 T CB -0.545 68.349 68.868 0.042 0.000 0.875 182 T HN 0.720 nan 8.240 nan 0.000 0.541 183 D N 0.762 121.131 120.400 -0.051 0.000 2.358 183 D HA 0.029 4.673 4.640 0.006 0.000 0.224 183 D C -0.206 176.056 176.300 -0.064 0.000 1.123 183 D CA -0.437 53.483 54.000 -0.133 0.000 0.833 183 D CB -0.043 40.656 40.800 -0.169 0.000 0.946 183 D HN 0.118 nan 8.370 nan 0.000 0.505 184 K N 0.755 121.162 120.400 0.013 0.000 3.419 184 K HA -0.169 4.155 4.320 0.006 0.000 0.272 184 K C -0.340 176.314 176.600 0.089 0.000 0.973 184 K CA 0.653 56.983 56.287 0.072 0.000 0.749 184 K CB -2.910 29.624 32.500 0.056 0.000 1.403 184 K HN 0.504 nan 8.250 nan 0.000 0.456 185 S N -0.175 115.598 115.700 0.122 0.000 2.571 185 S HA 0.708 5.181 4.470 0.006 0.000 0.284 185 S C -0.045 174.691 174.600 0.227 0.000 1.128 185 S CA -1.095 57.207 58.200 0.170 0.000 0.970 185 S CB 1.659 64.910 63.200 0.084 0.000 1.039 185 S HN 0.265 nan 8.310 nan 0.000 0.485 186 I N 5.085 125.844 120.570 0.315 0.000 2.301 186 I HA 0.409 4.582 4.170 0.006 0.000 0.292 186 I C 0.605 176.889 176.117 0.279 0.000 1.046 186 I CA -0.483 60.953 61.300 0.228 0.000 1.282 186 I CB 0.414 38.409 38.000 -0.008 0.000 1.409 186 I HN 0.544 nan 8.210 nan 0.000 0.484 187 R N 3.835 124.515 120.500 0.300 0.000 2.919 187 R HA 0.588 4.931 4.340 0.006 0.000 0.260 187 R C -0.495 175.975 176.300 0.284 0.000 1.067 187 R CA -0.917 55.344 56.100 0.269 0.000 1.003 187 R CB 1.602 31.991 30.300 0.148 0.000 1.192 187 R HN 0.420 nan 8.270 nan 0.000 0.488 188 S N 0.792 116.553 115.700 0.100 0.000 2.603 188 S HA 0.025 4.498 4.470 0.006 0.000 0.268 188 S C 0.961 175.497 174.600 -0.108 0.000 1.317 188 S CA -0.642 57.465 58.200 -0.155 0.000 1.012 188 S CB 1.471 64.544 63.200 -0.212 0.000 0.926 188 S HN 0.615 nan 8.310 nan 0.000 0.539 189 E N 1.038 121.127 120.200 -0.185 0.000 2.140 189 E HA -0.080 4.273 4.350 0.006 0.000 0.191 189 E C 1.030 177.573 176.600 -0.094 0.000 0.973 189 E CA 1.014 57.348 56.400 -0.109 0.000 0.829 189 E CB -0.012 29.616 29.700 -0.119 0.000 0.781 189 E HN 0.795 nan 8.360 nan 0.000 0.466 190 T N -0.606 113.874 114.554 -0.122 0.000 3.206 190 T HA 0.176 4.529 4.350 0.006 0.000 0.253 190 T C 0.453 175.109 174.700 -0.073 0.000 1.042 190 T CA -0.335 61.710 62.100 -0.090 0.000 0.931 190 T CB 0.034 68.842 68.868 -0.099 0.000 1.029 190 T HN -0.121 nan 8.240 nan 0.000 0.564 191 N N 0.507 119.166 118.700 -0.068 0.000 3.304 191 N HA 0.055 4.798 4.740 0.006 0.000 0.187 191 N C -0.334 175.163 175.510 -0.022 0.000 1.482 191 N CA -0.109 52.915 53.050 -0.042 0.000 0.785 191 N CB 0.574 39.032 38.487 -0.047 0.000 1.619 191 N HN 0.050 nan 8.380 nan 0.000 0.624 192 S N 0.096 115.790 115.700 -0.009 0.000 2.803 192 S HA 0.022 4.495 4.470 0.006 0.000 0.226 192 S C 1.066 175.682 174.600 0.027 0.000 0.962 192 S CA 0.121 58.329 58.200 0.014 0.000 0.968 192 S CB 0.280 63.485 63.200 0.009 0.000 0.786 192 S HN 0.463 nan 8.310 nan 0.000 0.527 193 D N 2.036 122.449 120.400 0.021 0.000 2.269 193 D HA 0.026 4.670 4.640 0.006 0.000 0.220 193 D C 0.693 177.016 176.300 0.039 0.000 0.962 193 D CA 0.463 54.479 54.000 0.028 0.000 0.884 193 D CB 0.113 40.924 40.800 0.018 0.000 1.023 193 D HN 0.606 nan 8.370 nan 0.000 0.484 194 N N 0.814 119.538 118.700 0.040 0.000 2.508 194 N HA 0.373 5.116 4.740 0.006 0.000 0.285 194 N C -0.140 175.429 175.510 0.098 0.000 1.144 194 N CA -0.520 52.566 53.050 0.060 0.000 0.978 194 N CB 1.955 40.471 38.487 0.049 0.000 1.180 194 N HN 0.181 nan 8.380 nan 0.000 0.484 195 c N -1.380 117.296 118.600 0.126 0.000 3.288 195 c HA 0.396 4.970 4.570 0.006 0.000 0.318 195 c C -0.099 174.120 174.090 0.215 0.000 1.356 195 c CA -1.315 55.126 56.329 0.188 0.000 1.359 195 c CB 0.528 43.140 42.510 0.171 0.000 1.688 195 c HN 0.681 nan 8.230 nan 0.000 0.467 196 L N 2.790 124.171 121.223 0.263 0.000 2.747 196 L HA 0.174 4.517 4.340 0.006 0.000 0.286 196 L C 0.734 177.861 176.870 0.429 0.000 1.216 196 L CA 1.931 56.941 54.840 0.282 0.000 0.930 196 L CB -0.150 42.007 42.059 0.163 0.000 1.216 196 L HN 1.086 nan 8.230 nan 0.000 0.486 197 T N 2.918 117.671 114.554 0.331 0.000 2.910 197 T HA 0.571 4.924 4.350 0.006 0.000 0.287 197 T C 0.512 175.412 174.700 0.334 0.000 1.050 197 T CA -0.534 61.723 62.100 0.261 0.000 1.011 197 T CB 2.138 71.093 68.868 0.144 0.000 1.195 197 T HN 0.619 nan 8.240 nan 0.000 0.540 198 S N -0.183 115.638 115.700 0.202 0.000 3.641 198 S HA 0.920 5.393 4.470 0.006 0.000 0.180 198 S C 0.305 174.988 174.600 0.138 0.000 0.854 198 S CA 0.140 58.464 58.200 0.206 0.000 1.343 198 S CB 0.149 63.413 63.200 0.107 0.000 0.685 198 S HN 1.175 nan 8.310 nan 0.000 0.724 199 A N -0.081 122.799 122.820 0.101 0.000 2.908 199 A HA 0.598 4.921 4.320 0.006 0.000 0.272 199 A C -1.261 176.362 177.584 0.064 0.000 1.010 199 A CA -0.180 51.906 52.037 0.081 0.000 0.545 199 A CB -0.720 18.333 19.000 0.087 0.000 1.617 199 A HN 1.234 nan 8.150 nan 0.000 0.770 200 A N 0.673 123.526 122.820 0.054 0.000 3.118 200 A HA 0.456 4.780 4.320 0.006 0.000 0.256 200 A C 0.839 178.443 177.584 0.032 0.000 1.667 200 A CA 1.044 53.102 52.037 0.037 0.000 1.338 200 A CB -1.620 17.400 19.000 0.034 0.000 1.127 200 A HN 1.537 nan 8.150 nan 0.000 0.634 201 D N 1.867 122.285 120.400 0.029 0.000 2.360 201 D HA -0.239 4.404 4.640 0.006 0.000 0.192 201 D C 1.055 177.369 176.300 0.023 0.000 1.025 201 D CA 1.624 55.643 54.000 0.032 0.000 0.903 201 D CB -0.186 40.614 40.800 -0.001 0.000 0.900 201 D HN 0.551 nan 8.370 nan 0.000 0.452 202 A N -0.070 122.747 122.820 -0.005 0.000 3.052 202 A HA 0.457 4.781 4.320 0.006 0.000 0.285 202 A C 1.000 178.600 177.584 0.028 0.000 1.928 202 A CA 0.481 52.513 52.037 -0.008 0.000 1.453 202 A CB -1.416 17.569 19.000 -0.024 0.000 0.970 202 A HN 1.185 nan 8.150 nan 0.000 0.603 203 G N 3.075 111.910 108.800 0.058 0.000 2.607 203 G HA2 0.071 4.034 3.960 0.006 0.000 0.613 203 G HA3 0.071 4.034 3.960 0.006 0.000 0.613 203 G C -2.169 172.793 174.900 0.103 0.000 1.099 203 G CA -0.702 44.449 45.100 0.084 0.000 1.280 203 G HN 0.496 nan 8.290 nan 0.000 0.573 204 P HA -0.080 nan 4.420 nan 0.000 0.207 204 P C 0.843 178.210 177.300 0.112 0.000 0.945 204 P CA 1.003 64.196 63.100 0.156 0.000 1.033 204 P CB 0.291 32.106 31.700 0.192 0.000 1.023 205 K N 1.958 122.420 120.400 0.102 0.000 2.167 205 K HA 0.223 4.547 4.320 0.006 0.000 0.214 205 K C 0.241 176.898 176.600 0.095 0.000 1.024 205 K CA 0.695 57.035 56.287 0.088 0.000 0.951 205 K CB 0.450 32.997 32.500 0.078 0.000 0.907 205 K HN 0.342 nan 8.250 nan 0.000 0.459 206 T N -0.832 113.784 114.554 0.103 0.000 3.142 206 T HA 0.252 4.606 4.350 0.006 0.000 0.379 206 T C -1.862 172.905 174.700 0.112 0.000 1.820 206 T CA -0.711 61.455 62.100 0.109 0.000 1.086 206 T CB 0.012 68.947 68.868 0.111 0.000 1.723 206 T HN 0.160 nan 8.240 nan 0.000 0.496 207 I N 4.941 125.575 120.570 0.106 0.000 2.392 207 I HA 0.684 4.858 4.170 0.006 0.000 0.295 207 I C -0.112 176.054 176.117 0.082 0.000 0.985 207 I CA -0.529 60.831 61.300 0.100 0.000 1.221 207 I CB 1.308 39.337 38.000 0.049 0.000 1.366 207 I HN 0.648 nan 8.210 nan 0.000 0.467 208 L N 5.126 126.405 121.223 0.094 0.000 2.619 208 L HA 0.687 5.031 4.340 0.006 0.000 0.239 208 L C -1.605 175.326 176.870 0.102 0.000 1.118 208 L CA -0.927 53.964 54.840 0.085 0.000 1.146 208 L CB 0.255 42.365 42.059 0.086 0.000 1.596 208 L HN 0.198 nan 8.230 nan 0.000 0.408 209 L N 0.378 121.660 121.223 0.098 0.000 2.406 209 L HA 0.974 5.318 4.340 0.006 0.000 0.272 209 L C -0.231 176.688 176.870 0.083 0.000 0.980 209 L CA -0.256 54.650 54.840 0.111 0.000 0.831 209 L CB 1.305 43.439 42.059 0.124 0.000 1.253 209 L HN 0.909 nan 8.230 nan 0.000 0.406 210 A N 2.216 125.086 122.820 0.084 0.000 2.437 210 A HA 0.924 5.248 4.320 0.006 0.000 0.288 210 A C -0.975 176.644 177.584 0.058 0.000 1.201 210 A CA -0.721 51.353 52.037 0.062 0.000 0.795 210 A CB 0.955 19.989 19.000 0.057 0.000 1.359 210 A HN 0.506 nan 8.150 nan 0.000 0.435 211 L N 0.799 122.048 121.223 0.042 0.000 2.426 211 L HA 0.236 4.580 4.340 0.006 0.000 0.271 211 L C 0.479 177.369 176.870 0.034 0.000 1.169 211 L CA 0.301 55.162 54.840 0.036 0.000 0.836 211 L CB 0.301 42.376 42.059 0.025 0.000 1.112 211 L HN 0.774 nan 8.230 nan 0.000 0.465 215 G N 2.710 111.479 108.800 -0.050 0.000 2.143 215 G HA2 -0.200 3.764 3.960 0.006 0.000 0.248 215 G HA3 -0.200 3.764 3.960 0.006 0.000 0.248 215 G C -1.561 173.274 174.900 -0.108 0.000 0.991 215 G CA 0.118 45.170 45.100 -0.080 0.000 0.689 215 G HN 0.650 nan 8.290 nan 0.000 0.522 216 P HA 0.476 nan 4.420 nan 0.000 0.274 216 P C 0.840 178.008 177.300 -0.219 0.000 1.256 216 P CA 0.451 63.462 63.100 -0.149 0.000 0.795 216 P CB 0.712 32.344 31.700 -0.112 0.000 1.038 217 A N 0.405 123.025 122.820 -0.333 0.000 2.258 217 A HA -0.000 4.324 4.320 0.006 0.000 0.206 217 A C 1.591 178.958 177.584 -0.362 0.000 1.222 217 A CA 1.137 52.903 52.037 -0.452 0.000 0.822 217 A CB -1.383 17.084 19.000 -0.889 0.000 0.804 217 A HN 0.566 nan 8.150 nan 0.000 0.483 218 S N -1.669 113.882 115.700 -0.250 0.000 2.650 218 S HA 0.168 4.642 4.470 0.006 0.000 0.240 218 S C 0.718 175.120 174.600 -0.330 0.000 1.007 218 S CA -0.162 57.918 58.200 -0.201 0.000 0.984 218 S CB -0.009 63.170 63.200 -0.035 0.000 0.910 218 S HN 0.572 nan 8.310 nan 0.000 0.509 219 Q N 0.470 120.056 119.800 -0.357 0.000 2.118 219 Q HA 0.329 4.672 4.340 0.006 0.000 0.219 219 Q C -0.223 175.494 176.000 -0.471 0.000 0.794 219 Q CA -0.260 55.365 55.803 -0.296 0.000 1.035 219 Q CB 0.941 29.631 28.738 -0.081 0.000 1.177 219 Q HN 0.281 nan 8.270 nan 0.000 0.478 220 R N 0.553 120.659 120.500 -0.656 0.000 2.229 220 R HA 0.321 4.664 4.340 0.006 0.000 0.332 220 R C -1.624 174.272 176.300 -0.672 0.000 0.989 220 R CA -0.096 55.714 56.100 -0.483 0.000 0.842 220 R CB 0.546 30.690 30.300 -0.260 0.000 1.119 220 R HN -0.000 nan 8.270 nan 0.000 0.456 221 W N 2.684 123.960 121.300 -0.040 0.000 2.820 221 W HA 0.606 5.270 4.660 0.006 0.000 0.350 221 W C -0.609 175.892 176.519 -0.030 0.000 1.116 221 W CA -0.907 56.386 57.345 -0.087 0.000 1.146 221 W CB 1.446 30.800 29.460 -0.177 0.000 1.433 221 W HN 0.111 nan 8.180 nan 0.000 0.561 222 V N 1.884 121.909 119.914 0.186 0.000 2.817 222 V HA 0.467 4.590 4.120 0.006 0.000 0.303 222 V C -1.706 174.463 176.094 0.123 0.000 1.151 222 V CA -1.184 61.227 62.300 0.186 0.000 0.929 222 V CB 1.217 33.124 31.823 0.140 0.000 1.030 222 V HN 0.384 nan 8.190 nan 0.000 0.427 223 F N 5.787 125.781 119.950 0.072 0.000 2.404 223 F HA 0.424 4.954 4.527 0.006 0.000 0.359 223 F C 0.919 176.760 175.800 0.069 0.000 1.134 223 F CA -0.435 57.601 58.000 0.059 0.000 1.160 223 F CB 0.427 39.459 39.000 0.054 0.000 1.186 223 F HN 0.550 nan 8.300 nan 0.000 0.526 224 D N 2.181 122.683 120.400 0.170 0.000 2.383 224 D HA -0.020 4.624 4.640 0.006 0.000 0.248 224 D C 0.715 177.104 176.300 0.148 0.000 1.170 224 D CA -0.370 53.713 54.000 0.139 0.000 0.977 224 D CB 1.087 41.943 40.800 0.093 0.000 1.120 224 D HN 0.438 nan 8.370 nan 0.000 0.481 225 D N -0.286 120.185 120.400 0.118 0.000 2.348 225 D HA -0.119 4.525 4.640 0.006 0.000 0.216 225 D C 0.687 177.046 176.300 0.098 0.000 0.970 225 D CA 0.378 54.442 54.000 0.108 0.000 0.889 225 D CB 0.207 41.060 40.800 0.087 0.000 0.912 225 D HN 0.390 nan 8.370 nan 0.000 0.524 226 D N -0.733 119.723 120.400 0.094 0.000 2.378 226 D HA 0.007 4.650 4.640 0.006 0.000 0.227 226 D C 1.522 177.879 176.300 0.095 0.000 1.012 226 D CA 0.891 54.941 54.000 0.084 0.000 0.905 226 D CB -0.372 40.474 40.800 0.076 0.000 0.895 226 D HN 0.234 nan 8.370 nan 0.000 0.532 227 G N -0.464 108.409 108.800 0.122 0.000 2.175 227 G HA2 -0.257 3.707 3.960 0.006 0.000 0.244 227 G HA3 -0.257 3.707 3.960 0.006 0.000 0.244 227 G C 0.352 175.361 174.900 0.183 0.000 0.982 227 G CA 0.415 45.603 45.100 0.148 0.000 0.641 227 G HN 0.762 nan 8.290 nan 0.000 0.527 228 S N -0.401 115.384 115.700 0.142 0.000 2.689 228 S HA 0.818 5.292 4.470 0.006 0.000 0.306 228 S C -0.097 174.453 174.600 -0.082 0.000 1.104 228 S CA -1.053 57.216 58.200 0.114 0.000 0.973 228 S CB 2.140 65.419 63.200 0.132 0.000 1.121 228 S HN 0.594 nan 8.310 nan 0.000 0.523 229 I N 2.351 122.738 120.570 -0.305 0.000 2.297 229 I HA 0.302 4.476 4.170 0.006 0.000 0.291 229 I C -0.418 175.586 176.117 -0.187 0.000 1.033 229 I CA -0.688 60.288 61.300 -0.540 0.000 1.253 229 I CB 0.931 38.316 38.000 -1.026 0.000 1.396 229 I HN 0.429 nan 8.210 nan 0.000 0.476 230 L N 6.740 127.931 121.223 -0.053 0.000 2.344 230 L HA 0.570 4.913 4.340 0.006 0.000 0.272 230 L C -0.018 176.914 176.870 0.104 0.000 1.035 230 L CA -0.005 54.859 54.840 0.041 0.000 0.807 230 L CB 2.008 44.081 42.059 0.023 0.000 1.237 230 L HN 0.681 nan 8.230 nan 0.000 0.442 231 S N 5.008 120.749 115.700 0.067 0.000 2.516 231 S HA 0.279 4.752 4.470 0.006 0.000 0.268 231 S C 1.380 175.891 174.600 -0.149 0.000 1.251 231 S CA -0.919 57.228 58.200 -0.089 0.000 1.153 231 S CB 0.538 63.585 63.200 -0.255 0.000 1.009 231 S HN 0.574 nan 8.310 nan 0.000 0.479 232 L N 0.938 122.065 121.223 -0.160 0.000 2.119 232 L HA -0.269 4.075 4.340 0.006 0.000 0.226 232 L C 2.218 178.710 176.870 -0.630 0.000 1.093 232 L CA 2.310 56.949 54.840 -0.335 0.000 0.806 232 L CB -2.500 39.481 42.059 -0.129 0.000 0.902 232 L HN 0.661 nan 8.230 nan 0.000 0.444 233 Y N 2.605 122.608 120.300 -0.495 0.000 2.040 233 Y HA -0.287 4.265 4.550 0.004 0.000 0.275 233 Y C 2.214 177.921 175.900 -0.322 0.000 1.171 233 Y CA 2.166 60.050 58.100 -0.360 0.000 1.123 233 Y CB -0.519 37.830 38.460 -0.185 0.000 0.963 233 Y HN 0.590 nan 8.280 nan 0.000 0.493 234 D N -2.466 117.758 120.400 -0.294 0.000 2.398 234 D HA 0.078 4.721 4.640 0.006 0.000 0.210 234 D C 0.201 176.371 176.300 -0.216 0.000 1.094 234 D CA 0.663 54.465 54.000 -0.331 0.000 0.839 234 D CB -0.233 40.374 40.800 -0.322 0.000 0.963 234 D HN 0.217 nan 8.370 nan 0.000 0.506 235 D N -0.284 119.998 120.400 -0.196 0.000 3.039 235 D HA -0.184 4.459 4.640 0.006 0.000 0.222 235 D C 0.098 176.372 176.300 -0.043 0.000 1.179 235 D CA 0.975 54.901 54.000 -0.123 0.000 0.880 235 D CB -0.953 39.772 40.800 -0.126 0.000 1.115 235 D HN 0.327 nan 8.370 nan 0.000 0.416 236 K N 0.012 120.396 120.400 -0.027 0.000 2.127 236 K HA 0.382 4.705 4.320 0.006 0.000 0.240 236 K C 0.853 177.507 176.600 0.090 0.000 1.024 236 K CA -0.260 56.055 56.287 0.047 0.000 0.918 236 K CB 0.872 33.399 32.500 0.046 0.000 1.108 236 K HN -0.056 nan 8.250 nan 0.000 0.485 237 Q N 0.444 120.321 119.800 0.128 0.000 2.496 237 Q HA 0.312 4.655 4.340 0.006 0.000 0.286 237 Q C -0.956 175.101 176.000 0.096 0.000 1.103 237 Q CA -1.117 54.750 55.803 0.106 0.000 0.813 237 Q CB 1.770 30.572 28.738 0.107 0.000 1.444 237 Q HN 0.481 nan 8.270 nan 0.000 0.443 238 M N 1.963 121.535 119.600 -0.046 0.000 2.194 238 M HA 0.113 4.596 4.480 0.006 0.000 0.347 238 M C -0.905 175.551 176.300 0.261 0.000 1.439 238 M CA 0.576 55.784 55.300 -0.153 0.000 1.131 238 M CB 0.220 32.320 32.600 -0.833 0.000 1.733 238 M HN 0.459 nan 8.290 nan 0.000 0.467 239 D N 1.710 122.263 120.400 0.255 0.000 2.614 239 D HA 0.596 5.239 4.640 0.006 0.000 0.264 239 D C -1.288 175.155 176.300 0.239 0.000 1.092 239 D CA -0.340 53.830 54.000 0.282 0.000 1.071 239 D CB 2.021 42.940 40.800 0.197 0.000 1.443 239 D HN 0.567 nan 8.370 nan 0.000 0.528 240 S N -0.207 115.567 115.700 0.124 0.000 2.664 240 S HA 0.295 4.769 4.470 0.006 0.000 0.304 240 S C 0.948 175.556 174.600 0.014 0.000 1.099 240 S CA -0.778 57.469 58.200 0.078 0.000 1.003 240 S CB 1.847 65.055 63.200 0.013 0.000 1.092 240 S HN 0.421 nan 8.310 nan 0.000 0.525 241 E N 0.409 120.618 120.200 0.015 0.000 2.338 241 E HA -0.024 4.330 4.350 0.006 0.000 0.197 241 E C 1.241 177.799 176.600 -0.070 0.000 1.007 241 E CA 1.101 57.492 56.400 -0.016 0.000 0.849 241 E CB 0.026 29.729 29.700 0.004 0.000 0.774 241 E HN 0.914 nan 8.360 nan 0.000 0.506 242 G N -0.908 107.847 108.800 -0.076 0.000 4.308 242 G HA2 0.149 4.113 3.960 0.006 0.000 0.198 242 G HA3 0.149 4.113 3.960 0.006 0.000 0.198 242 G C 0.779 175.621 174.900 -0.096 0.000 0.980 242 G CA 0.432 45.471 45.100 -0.103 0.000 0.961 242 G HN 0.323 nan 8.290 nan 0.000 0.318 243 A N -0.857 121.917 122.820 -0.076 0.000 2.025 243 A HA 0.699 5.023 4.320 0.006 0.000 0.162 243 A C 1.191 178.739 177.584 -0.061 0.000 1.995 243 A CA 1.276 53.267 52.037 -0.077 0.000 1.547 243 A CB -0.732 18.221 19.000 -0.078 0.000 1.629 243 A HN 1.978 nan 8.150 nan 0.000 0.309 244 A N 1.008 123.792 122.820 -0.059 0.000 2.515 244 A HA 0.454 4.777 4.320 0.006 0.000 0.276 244 A C 0.536 178.091 177.584 -0.048 0.000 1.104 244 A CA 1.118 53.115 52.037 -0.066 0.000 0.822 244 A CB -1.021 17.931 19.000 -0.079 0.000 1.016 244 A HN 1.894 nan 8.150 nan 0.000 0.530 245 A N 2.771 125.567 122.820 -0.039 0.000 2.815 245 A HA 0.705 5.028 4.320 0.006 0.000 0.318 245 A C 0.456 178.060 177.584 0.034 0.000 1.186 245 A CA 0.397 52.452 52.037 0.029 0.000 0.754 245 A CB 0.256 19.281 19.000 0.043 0.000 1.151 245 A HN 2.346 nan 8.150 nan 0.000 0.452 246 A N 0.112 122.888 122.820 -0.074 0.000 2.400 246 A HA 0.578 4.902 4.320 0.006 0.000 0.216 246 A C 0.633 177.896 177.584 -0.535 0.000 2.857 246 A CA 0.740 52.737 52.037 -0.067 0.000 1.527 246 A CB -0.670 18.304 19.000 -0.043 0.000 0.336 246 A HN 2.249 nan 8.150 nan 0.000 0.532 247 A N -1.060 121.090 122.820 -1.116 0.000 2.353 247 A HA 0.467 4.790 4.320 0.006 0.000 0.211 247 A C 0.312 177.181 177.584 -1.192 0.000 2.295 247 A CA 0.910 51.954 52.037 -1.655 0.000 1.379 247 A CB -0.171 18.378 19.000 -0.753 0.000 0.809 247 A HN 0.205 nan 8.150 nan 0.000 0.491 248 K N 0.949 120.934 120.400 -0.692 0.000 2.522 248 K HA 0.631 4.955 4.320 0.006 0.000 0.258 248 K C 0.366 177.020 176.600 0.090 0.000 0.981 248 K CA 0.370 56.523 56.287 -0.224 0.000 1.491 248 K CB 0.052 32.483 32.500 -0.115 0.000 2.722 248 K HN 0.488 nan 8.250 nan 0.000 0.934 249 Q N -0.068 119.811 119.800 0.131 0.000 2.565 249 Q HA 0.429 4.773 4.340 0.006 0.000 0.294 249 Q C -1.320 174.778 176.000 0.164 0.000 1.005 249 Q CA -0.724 55.201 55.803 0.203 0.000 0.771 249 Q CB 1.452 30.286 28.738 0.159 0.000 1.486 249 Q HN 0.436 nan 8.270 nan 0.000 0.422 250 I N 1.965 122.631 120.570 0.159 0.000 2.569 250 I HA 0.514 4.688 4.170 0.006 0.000 0.296 250 I C -0.164 176.020 176.117 0.112 0.000 1.028 250 I CA -0.927 60.455 61.300 0.138 0.000 1.082 250 I CB 2.061 40.135 38.000 0.125 0.000 1.264 250 I HN 0.730 nan 8.210 nan 0.000 0.429 251 I N 3.233 123.877 120.570 0.124 0.000 3.264 251 I HA 0.579 4.753 4.170 0.006 0.000 0.309 251 I C -1.594 174.625 176.117 0.169 0.000 1.099 251 I CA -0.908 60.479 61.300 0.144 0.000 0.989 251 I CB 1.867 39.965 38.000 0.163 0.000 1.250 251 I HN 0.314 nan 8.210 nan 0.000 0.478 252 L N 2.103 123.447 121.223 0.202 0.000 2.294 252 L HA 0.445 4.788 4.340 0.006 0.000 0.283 252 L C -1.480 175.556 176.870 0.278 0.000 1.015 252 L CA -0.061 54.906 54.840 0.211 0.000 0.831 252 L CB 1.250 43.413 42.059 0.173 0.000 1.217 252 L HN 0.657 nan 8.230 nan 0.000 0.420 253 W N 4.677 126.034 121.300 0.095 0.000 2.975 253 W HA 0.512 5.175 4.660 0.005 0.000 0.342 253 W C -0.565 176.034 176.519 0.133 0.000 1.168 253 W CA -0.524 56.880 57.345 0.097 0.000 1.141 253 W CB 1.467 30.910 29.460 -0.028 0.000 1.445 253 W HN 0.353 nan 8.180 nan 0.000 0.560 254 W N 1.131 122.193 121.300 -0.397 0.000 2.260 254 W HA 0.371 5.034 4.660 0.005 0.000 0.366 254 W C 0.117 176.679 176.519 0.072 0.000 1.315 254 W CA -1.133 56.067 57.345 -0.242 0.000 1.458 254 W CB -0.400 28.778 29.460 -0.470 0.000 1.255 254 W HN 0.321 nan 8.180 nan 0.000 0.671 255 N N 1.476 120.350 118.700 0.290 0.000 2.257 255 N HA 0.071 4.815 4.740 0.006 0.000 0.289 255 N C 0.404 175.964 175.510 0.082 0.000 1.348 255 N CA 0.554 53.724 53.050 0.199 0.000 1.054 255 N CB 0.174 38.803 38.487 0.236 0.000 1.478 255 N HN 0.493 nan 8.380 nan 0.000 0.486 256 A N 1.811 124.651 122.820 0.032 0.000 2.538 256 A HA 0.418 4.741 4.320 0.006 0.000 0.269 256 A C 1.298 178.864 177.584 -0.030 0.000 1.231 256 A CA 0.487 52.496 52.037 -0.047 0.000 0.948 256 A CB 0.293 19.241 19.000 -0.087 0.000 1.110 256 A HN 0.639 nan 8.150 nan 0.000 0.529 257 A N 0.553 123.381 122.820 0.014 0.000 2.799 257 A HA -0.226 4.098 4.320 0.006 0.000 0.274 257 A C 0.529 178.100 177.584 -0.022 0.000 1.393 257 A CA 1.274 53.317 52.037 0.009 0.000 0.909 257 A CB -2.154 16.853 19.000 0.012 0.000 1.012 257 A HN 0.952 nan 8.150 nan 0.000 0.653 258 E N -0.240 119.931 120.200 -0.049 0.000 2.413 258 E HA 0.183 4.536 4.350 0.006 0.000 0.263 258 E C -1.593 174.966 176.600 -0.068 0.000 1.015 258 E CA -0.802 55.548 56.400 -0.083 0.000 0.916 258 E CB 0.261 29.881 29.700 -0.132 0.000 0.947 258 E HN 0.432 nan 8.360 nan 0.000 0.440 259 P HA -0.090 nan 4.420 nan 0.000 0.237 259 P C 0.243 177.460 177.300 -0.138 0.000 1.178 259 P CA 0.869 63.916 63.100 -0.089 0.000 0.766 259 P CB 0.110 31.759 31.700 -0.086 0.000 0.876 260 N N -0.338 118.272 118.700 -0.149 0.000 2.463 260 N HA -0.026 4.718 4.740 0.006 0.000 0.181 260 N C 1.792 177.178 175.510 -0.205 0.000 1.078 260 N CA 0.155 53.078 53.050 -0.212 0.000 0.902 260 N CB -0.193 38.190 38.487 -0.173 0.000 0.970 260 N HN 0.214 nan 8.380 nan 0.000 0.451 261 Q N 0.201 119.961 119.800 -0.067 0.000 2.403 261 Q HA 0.166 4.510 4.340 0.006 0.000 0.203 261 Q C -0.259 175.838 176.000 0.161 0.000 0.932 261 Q CA 0.074 55.945 55.803 0.113 0.000 0.945 261 Q CB 0.559 29.368 28.738 0.118 0.000 1.045 261 Q HN 0.300 nan 8.270 nan 0.000 0.511 262 I N 1.190 121.724 120.570 -0.061 0.000 2.365 262 I HA 0.118 4.292 4.170 0.006 0.000 0.291 262 I C -0.896 175.118 176.117 -0.171 0.000 1.004 262 I CA 0.096 61.395 61.300 -0.002 0.000 1.311 262 I CB 0.527 38.506 38.000 -0.036 0.000 1.401 262 I HN 0.132 nan 8.210 nan 0.000 0.491 263 W N 6.795 128.100 121.300 0.009 0.000 3.031 263 W HA 0.628 5.291 4.660 0.006 0.000 0.337 263 W C -1.216 175.378 176.519 0.125 0.000 1.187 263 W CA -0.654 56.715 57.345 0.039 0.000 1.166 263 W CB 1.325 30.782 29.460 -0.005 0.000 1.437 263 W HN 0.162 nan 8.180 nan 0.000 0.551 264 L N 2.169 123.616 121.223 0.372 0.000 2.476 264 L HA 0.805 5.148 4.340 0.006 0.000 0.269 264 L C -0.627 176.367 176.870 0.205 0.000 0.965 264 L CA -0.571 54.423 54.840 0.257 0.000 0.845 264 L CB 1.714 43.849 42.059 0.128 0.000 1.259 264 L HN 0.580 nan 8.230 nan 0.000 0.403 265 A N 5.193 128.079 122.820 0.110 0.000 2.805 265 A HA 0.393 4.717 4.320 0.006 0.000 0.301 265 A C -0.400 177.196 177.584 0.019 0.000 1.557 265 A CA -0.305 51.729 52.037 -0.004 0.000 1.254 265 A CB -0.484 18.310 19.000 -0.344 0.000 1.114 265 A HN 0.674 nan 8.150 nan 0.000 0.553 266 L N 4.750 125.976 121.223 0.005 0.000 2.456 266 L HA 0.403 4.747 4.340 0.006 0.000 0.277 266 L C 0.094 176.929 176.870 -0.059 0.000 1.124 266 L CA 0.130 54.902 54.840 -0.114 0.000 0.880 266 L CB -0.627 41.380 42.059 -0.085 0.000 1.192 266 L HN 0.614 nan 8.230 nan 0.000 0.463 605 A N 0.000 122.810 122.820 -0.016 0.000 2.254 605 A HA 0.000 4.324 4.320 0.006 0.000 0.244 605 A CA 0.000 52.047 52.037 0.017 0.000 0.836 605 A CB 0.000 19.013 19.000 0.021 0.000 0.831 605 A HN 0.000 nan 8.150 nan 0.000 0.486