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 3nrj_1_I DATA FIRST_RESID 4 DATA SEQUENCE ETMSQDLMQR GKAIKLAVFD VDGVLTDGRL YFMEDGSEIK TFNTLDGQGI DATA SEQUENCE KMLIASGVTT AIISGRKTAI VERRAKSLGI EHLFQGREDK LVVLDKLLAE DATA SEQUENCE LQLGYEQVAY LGDDLPDLPV IRRVGLGMAV ANAASFVREH AHGITRAQGG DATA SEQUENCE EGAAREFCEL ILSAQGNLEA AHSVYLE 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 4 E HA 0.000 nan 4.350 nan 0.000 0.291 4 E C 0.000 176.596 176.600 -0.006 0.000 1.382 4 E CA 0.000 56.395 56.400 -0.008 0.000 0.976 4 E CB 0.000 29.696 29.700 -0.007 0.000 0.812 5 T N 0.938 115.489 114.554 -0.005 0.000 2.856 5 T HA -0.043 4.307 4.350 -0.000 0.000 0.329 5 T C 1.060 175.759 174.700 -0.002 0.000 1.094 5 T CA 0.287 62.386 62.100 -0.002 0.000 1.112 5 T CB 0.690 69.557 68.868 -0.001 0.000 1.009 5 T HN 0.115 nan 8.240 nan 0.000 0.550 6 M N 1.070 120.672 119.600 0.002 0.000 2.476 6 M HA -0.044 4.436 4.480 -0.000 0.000 0.262 6 M C 2.316 178.621 176.300 0.009 0.000 1.079 6 M CA 0.866 56.170 55.300 0.006 0.000 1.104 6 M CB -0.115 32.492 32.600 0.010 0.000 1.409 6 M HN 0.686 nan 8.290 nan 0.000 0.467 7 S N 0.022 115.726 115.700 0.006 0.000 2.356 7 S HA -0.106 4.364 4.470 -0.000 0.000 0.219 7 S C 1.654 176.253 174.600 -0.001 0.000 1.036 7 S CA 1.050 59.254 58.200 0.007 0.000 0.965 7 S CB -0.060 63.144 63.200 0.007 0.000 0.864 7 S HN 0.624 nan 8.310 nan 0.000 0.471 8 Q N 0.420 120.217 119.800 -0.004 0.000 2.364 8 Q HA -0.087 4.253 4.340 -0.000 0.000 0.207 8 Q C 1.566 177.556 176.000 -0.017 0.000 0.970 8 Q CA 1.278 57.075 55.803 -0.010 0.000 0.888 8 Q CB -0.175 28.558 28.738 -0.009 0.000 0.951 8 Q HN 0.608 nan 8.270 nan 0.000 0.469 9 D N 0.905 121.295 120.400 -0.017 0.000 2.084 9 D HA -0.143 4.497 4.640 -0.000 0.000 0.196 9 D C 1.726 178.003 176.300 -0.037 0.000 0.985 9 D CA 1.041 55.023 54.000 -0.030 0.000 0.826 9 D CB -0.065 40.719 40.800 -0.025 0.000 0.978 9 D HN 0.150 nan 8.370 nan 0.000 0.456 10 L N -0.263 120.949 121.223 -0.018 0.000 2.012 10 L HA -0.192 4.148 4.340 -0.000 0.000 0.210 10 L C 2.782 179.635 176.870 -0.028 0.000 1.073 10 L CA 1.165 55.997 54.840 -0.013 0.000 0.748 10 L CB -0.491 41.576 42.059 0.013 0.000 0.891 10 L HN 0.218 nan 8.230 nan 0.000 0.431 11 M N -0.765 118.820 119.600 -0.025 0.000 2.108 11 M HA -0.280 4.200 4.480 -0.000 0.000 0.261 11 M C 2.352 178.631 176.300 -0.036 0.000 1.066 11 M CA 1.944 57.226 55.300 -0.030 0.000 1.107 11 M CB -0.436 32.152 32.600 -0.021 0.000 1.356 11 M HN 0.217 nan 8.290 nan 0.000 0.406 12 Q N 0.902 120.681 119.800 -0.036 0.000 2.084 12 Q HA -0.125 4.215 4.340 -0.000 0.000 0.202 12 Q C 1.806 177.777 176.000 -0.048 0.000 0.978 12 Q CA 1.752 57.532 55.803 -0.038 0.000 0.844 12 Q CB -0.131 28.584 28.738 -0.038 0.000 0.898 12 Q HN 0.393 nan 8.270 nan 0.000 0.426 13 R N -0.591 119.872 120.500 -0.061 0.000 2.189 13 R HA -0.004 4.336 4.340 -0.000 0.000 0.223 13 R C 2.236 178.503 176.300 -0.055 0.000 1.092 13 R CA 0.930 56.987 56.100 -0.071 0.000 0.989 13 R CB -0.400 29.837 30.300 -0.106 0.000 0.876 13 R HN 0.457 nan 8.270 nan 0.000 0.457 14 G N 1.362 110.127 108.800 -0.058 0.000 2.421 14 G HA2 -0.215 3.745 3.960 -0.000 0.000 0.217 14 G HA3 -0.215 3.745 3.960 -0.000 0.000 0.217 14 G C 1.152 176.015 174.900 -0.060 0.000 1.143 14 G CA 0.259 45.316 45.100 -0.073 0.000 0.784 14 G HN 0.231 nan 8.290 nan 0.000 0.541 15 K N 0.639 121.012 120.400 -0.045 0.000 2.057 15 K HA 0.020 4.340 4.320 -0.000 0.000 0.207 15 K C 2.623 179.206 176.600 -0.029 0.000 1.049 15 K CA 1.148 57.414 56.287 -0.036 0.000 0.931 15 K CB -0.154 32.329 32.500 -0.029 0.000 0.714 15 K HN 0.263 nan 8.250 nan 0.000 0.440 16 A N 1.134 123.938 122.820 -0.026 0.000 2.238 16 A HA 0.058 4.378 4.320 -0.000 0.000 0.208 16 A C 0.601 178.178 177.584 -0.011 0.000 1.177 16 A CA 0.080 52.107 52.037 -0.016 0.000 0.804 16 A CB -0.183 18.811 19.000 -0.011 0.000 0.823 16 A HN 0.056 nan 8.150 nan 0.000 0.482 17 I N 0.320 120.877 120.570 -0.022 0.000 2.556 17 I HA 0.120 4.290 4.170 -0.000 0.000 0.284 17 I C 0.779 176.891 176.117 -0.009 0.000 1.114 17 I CA 0.514 61.803 61.300 -0.017 0.000 1.418 17 I CB 0.678 38.648 38.000 -0.049 0.000 1.394 17 I HN 0.179 nan 8.210 nan 0.000 0.552 18 K N 4.194 124.598 120.400 0.007 0.000 2.502 18 K HA 0.257 4.577 4.320 -0.000 0.000 0.211 18 K C -0.432 176.185 176.600 0.029 0.000 1.259 18 K CA -0.085 56.211 56.287 0.015 0.000 0.983 18 K CB 1.015 33.524 32.500 0.014 0.000 1.054 18 K HN 0.388 nan 8.250 nan 0.000 0.572 19 L N 0.845 122.088 121.223 0.034 0.000 2.381 19 L HA 0.563 4.903 4.340 -0.000 0.000 0.274 19 L C -1.585 175.319 176.870 0.056 0.000 0.988 19 L CA -0.624 54.247 54.840 0.051 0.000 0.824 19 L CB 1.736 43.821 42.059 0.042 0.000 1.263 19 L HN 0.021 nan 8.230 nan 0.000 0.410 20 A N 5.058 127.917 122.820 0.065 0.000 2.288 20 A HA 0.809 5.129 4.320 -0.000 0.000 0.320 20 A C -1.209 176.339 177.584 -0.060 0.000 1.217 20 A CA -0.511 51.539 52.037 0.022 0.000 0.840 20 A CB 1.218 20.242 19.000 0.041 0.000 1.179 20 A HN 0.542 nan 8.150 nan 0.000 0.504 21 V N 2.517 122.307 119.914 -0.206 0.000 2.540 21 V HA 0.560 4.680 4.120 -0.000 0.000 0.302 21 V C -1.058 174.580 176.094 -0.758 0.000 1.035 21 V CA -0.326 61.845 62.300 -0.214 0.000 0.873 21 V CB 1.211 33.108 31.823 0.123 0.000 0.992 21 V HN 0.731 nan 8.190 nan 0.000 0.428 22 F N 1.765 121.567 119.950 -0.247 0.000 2.482 22 F HA 0.482 5.009 4.527 -0.000 0.000 0.331 22 F C 0.327 175.955 175.800 -0.286 0.000 1.115 22 F CA -0.713 57.067 58.000 -0.368 0.000 0.955 22 F CB 1.530 40.431 39.000 -0.164 0.000 1.136 22 F HN 0.526 nan 8.300 nan 0.000 0.452 23 D N 1.256 121.538 120.400 -0.197 0.000 2.357 23 D HA 0.232 4.872 4.640 -0.000 0.000 0.242 23 D C 0.586 176.940 176.300 0.089 0.000 1.153 23 D CA -0.043 53.974 54.000 0.027 0.000 0.918 23 D CB 1.399 42.228 40.800 0.048 0.000 1.181 23 D HN 0.226 nan 8.370 nan 0.000 0.435 24 V N 1.217 121.198 119.914 0.111 0.000 2.339 24 V HA 0.000 4.120 4.120 -0.000 0.000 0.234 24 V C 0.448 176.596 176.094 0.090 0.000 1.053 24 V CA 0.821 63.194 62.300 0.122 0.000 1.042 24 V CB -0.430 31.479 31.823 0.143 0.000 0.678 24 V HN 0.612 nan 8.190 nan 0.000 0.475 25 D N 0.761 121.204 120.400 0.072 0.000 2.382 25 D HA 0.352 4.992 4.640 -0.000 0.000 0.259 25 D C 1.033 177.355 176.300 0.036 0.000 1.224 25 D CA 1.327 55.351 54.000 0.040 0.000 0.894 25 D CB 1.052 41.875 40.800 0.038 0.000 1.127 25 D HN 0.620 nan 8.370 nan 0.000 0.487 26 G N 1.304 110.117 108.800 0.022 0.000 2.213 26 G HA2 -0.288 3.672 3.960 -0.000 0.000 0.236 26 G HA3 -0.288 3.672 3.960 -0.000 0.000 0.236 26 G C 0.805 175.718 174.900 0.022 0.000 0.991 26 G CA 0.225 45.338 45.100 0.021 0.000 0.629 26 G HN 0.480 nan 8.290 nan 0.000 0.517 27 V N 0.185 120.116 119.914 0.029 0.000 3.134 27 V HA 0.345 4.465 4.120 -0.000 0.000 0.222 27 V C 2.380 178.501 176.094 0.045 0.000 1.247 27 V CA 1.209 63.526 62.300 0.028 0.000 1.281 27 V CB -0.140 31.691 31.823 0.013 0.000 1.169 27 V HN 0.212 nan 8.190 nan 0.000 0.512 28 L N 0.951 122.214 121.223 0.067 0.000 2.418 28 L HA 0.117 4.457 4.340 -0.000 0.000 0.218 28 L C 1.279 178.216 176.870 0.112 0.000 1.125 28 L CA 1.142 56.043 54.840 0.101 0.000 0.835 28 L CB -0.331 41.822 42.059 0.156 0.000 0.953 28 L HN 0.581 nan 8.230 nan 0.000 0.454 29 T N -4.467 110.103 114.554 0.027 0.000 2.905 29 T HA 0.217 4.567 4.350 -0.000 0.000 0.283 29 T C 0.324 175.012 174.700 -0.019 0.000 1.031 29 T CA -0.429 61.635 62.100 -0.060 0.000 1.002 29 T CB 1.778 70.568 68.868 -0.131 0.000 1.200 29 T HN 0.110 nan 8.240 nan 0.000 0.560 30 D N -1.356 119.031 120.400 -0.021 0.000 2.336 30 D HA 0.276 4.916 4.640 -0.000 0.000 0.229 30 D C 1.572 177.868 176.300 -0.006 0.000 1.061 30 D CA 0.483 54.481 54.000 -0.003 0.000 0.875 30 D CB -0.603 40.199 40.800 0.005 0.000 0.904 30 D HN 1.227 nan 8.370 nan 0.000 0.525 31 G N -0.082 108.711 108.800 -0.011 0.000 2.195 31 G HA2 -0.303 3.657 3.960 -0.000 0.000 0.246 31 G HA3 -0.303 3.657 3.960 -0.000 0.000 0.246 31 G C 0.349 175.232 174.900 -0.027 0.000 0.984 31 G CA -0.227 44.868 45.100 -0.009 0.000 0.633 31 G HN 0.430 nan 8.290 nan 0.000 0.525 32 R N -0.169 120.305 120.500 -0.044 0.000 2.441 32 R HA 0.623 4.963 4.340 -0.000 0.000 0.284 32 R C -0.087 176.145 176.300 -0.113 0.000 1.070 32 R CA -0.197 55.834 56.100 -0.116 0.000 1.047 32 R CB 0.573 30.745 30.300 -0.213 0.000 1.016 32 R HN 0.243 nan 8.270 nan 0.000 0.477 33 L N 4.195 125.307 121.223 -0.186 0.000 2.319 33 L HA 0.380 4.720 4.340 -0.000 0.000 0.281 33 L C -1.022 175.617 176.870 -0.386 0.000 1.005 33 L CA -0.686 54.005 54.840 -0.248 0.000 0.828 33 L CB 1.080 43.047 42.059 -0.153 0.000 1.227 33 L HN 0.522 nan 8.230 nan 0.000 0.415 34 Y N 2.962 122.999 120.300 -0.438 0.000 2.326 34 Y HA 0.470 5.020 4.550 -0.000 0.000 0.337 34 Y C -0.361 175.239 175.900 -0.501 0.000 1.023 34 Y CA -0.379 57.537 58.100 -0.307 0.000 1.143 34 Y CB 1.067 39.408 38.460 -0.198 0.000 1.183 34 Y HN 0.308 nan 8.280 nan 0.000 0.485 35 F N 3.112 123.117 119.950 0.092 0.000 2.520 35 F HA 0.534 5.061 4.527 -0.000 0.000 0.322 35 F C 0.015 175.846 175.800 0.052 0.000 1.103 35 F CA -0.971 57.063 58.000 0.057 0.000 0.926 35 F CB 1.410 40.424 39.000 0.024 0.000 1.154 35 F HN 0.358 nan 8.300 nan 0.000 0.453 36 M N 1.513 121.245 119.600 0.221 0.000 2.369 36 M HA 0.275 4.755 4.480 -0.000 0.000 0.291 36 M C 1.252 177.627 176.300 0.124 0.000 1.178 36 M CA -0.268 55.114 55.300 0.137 0.000 0.996 36 M CB 0.932 33.587 32.600 0.091 0.000 1.472 36 M HN 0.663 nan 8.290 nan 0.000 0.496 37 E N 0.723 120.969 120.200 0.077 0.000 2.110 37 E HA -0.229 4.121 4.350 -0.000 0.000 0.193 37 E C 1.042 177.670 176.600 0.045 0.000 0.988 37 E CA 1.586 58.017 56.400 0.052 0.000 0.804 37 E CB -0.088 29.633 29.700 0.035 0.000 0.745 37 E HN 0.706 nan 8.360 nan 0.000 0.458 38 D N -0.806 119.625 120.400 0.051 0.000 2.392 38 D HA -0.045 4.595 4.640 -0.000 0.000 0.228 38 D C 1.270 177.607 176.300 0.061 0.000 1.003 38 D CA 0.926 54.953 54.000 0.045 0.000 0.917 38 D CB -0.078 40.747 40.800 0.041 0.000 0.890 38 D HN 0.245 nan 8.370 nan 0.000 0.532 39 G N -0.126 108.731 108.800 0.095 0.000 2.179 39 G HA2 -0.309 3.651 3.960 -0.000 0.000 0.260 39 G HA3 -0.309 3.651 3.960 -0.000 0.000 0.260 39 G C 0.474 175.504 174.900 0.217 0.000 0.977 39 G CA 0.569 45.754 45.100 0.142 0.000 0.641 39 G HN 0.907 nan 8.290 nan 0.000 0.533 40 S N -0.585 115.205 115.700 0.150 0.000 2.587 40 S HA 0.603 5.073 4.470 -0.000 0.000 0.260 40 S C 0.067 174.742 174.600 0.126 0.000 1.353 40 S CA 0.428 58.699 58.200 0.119 0.000 0.995 40 S CB 1.978 65.218 63.200 0.067 0.000 0.912 40 S HN 0.499 nan 8.310 nan 0.000 0.568 41 E N -0.411 119.810 120.200 0.034 0.000 2.369 41 E HA 0.623 4.973 4.350 -0.000 0.000 0.270 41 E C -1.162 175.383 176.600 -0.091 0.000 0.909 41 E CA -0.728 55.618 56.400 -0.090 0.000 0.775 41 E CB 1.895 31.505 29.700 -0.150 0.000 1.270 41 E HN 0.651 nan 8.360 nan 0.000 0.445 42 I N 1.623 122.110 120.570 -0.139 0.000 2.608 42 I HA 0.407 4.577 4.170 -0.000 0.000 0.295 42 I C -0.609 175.359 176.117 -0.249 0.000 1.049 42 I CA -0.610 60.575 61.300 -0.191 0.000 1.063 42 I CB 2.008 39.848 38.000 -0.267 0.000 1.248 42 I HN 0.180 nan 8.210 nan 0.000 0.424 43 K N 2.554 122.777 120.400 -0.294 0.000 2.435 43 K HA 0.638 4.958 4.320 -0.000 0.000 0.251 43 K C -1.017 175.236 176.600 -0.579 0.000 0.954 43 K CA -0.776 55.273 56.287 -0.398 0.000 0.820 43 K CB 2.623 34.896 32.500 -0.378 0.000 1.292 43 K HN 0.695 nan 8.250 nan 0.000 0.436 44 T N -0.866 113.303 114.554 -0.642 0.000 2.829 44 T HA 0.683 5.033 4.350 -0.000 0.000 0.280 44 T C -0.531 173.722 174.700 -0.746 0.000 0.999 44 T CA -0.648 61.121 62.100 -0.551 0.000 0.983 44 T CB 0.419 69.104 68.868 -0.305 0.000 0.968 44 T HN 0.248 nan 8.240 nan 0.000 0.446 45 F N 0.957 120.867 119.950 -0.066 0.000 2.661 45 F HA 0.626 5.153 4.527 0.000 0.000 0.347 45 F C 0.485 176.254 175.800 -0.052 0.000 1.086 45 F CA -1.320 56.645 58.000 -0.058 0.000 1.016 45 F CB 1.469 40.427 39.000 -0.070 0.000 1.368 45 F HN 0.660 nan 8.300 nan 0.000 0.505 46 N N -0.720 118.076 118.700 0.161 0.000 2.238 46 N HA 0.156 4.896 4.740 -0.000 0.000 0.302 46 N C 0.280 175.816 175.510 0.043 0.000 1.072 46 N CA -0.071 53.019 53.050 0.067 0.000 0.792 46 N CB 2.167 40.680 38.487 0.043 0.000 1.425 46 N HN 0.750 nan 8.380 nan 0.000 0.478 47 T N 0.879 115.446 114.554 0.022 0.000 2.995 47 T HA 0.010 4.360 4.350 -0.000 0.000 0.269 47 T C 2.001 176.698 174.700 -0.006 0.000 1.091 47 T CA 0.571 62.673 62.100 0.003 0.000 1.128 47 T CB -0.095 68.771 68.868 -0.003 0.000 0.891 47 T HN 0.473 nan 8.240 nan 0.000 0.492 48 L N 0.901 122.124 121.223 0.000 0.000 2.093 48 L HA -0.051 4.289 4.340 -0.000 0.000 0.208 48 L C 2.490 179.363 176.870 0.004 0.000 1.085 48 L CA 1.370 56.211 54.840 0.001 0.000 0.755 48 L CB -0.535 41.529 42.059 0.010 0.000 0.904 48 L HN 0.196 nan 8.230 nan 0.000 0.435 49 D N 0.019 120.421 120.400 0.002 0.000 2.144 49 D HA -0.116 4.524 4.640 -0.000 0.000 0.200 49 D C 2.099 178.366 176.300 -0.054 0.000 0.978 49 D CA 1.400 55.389 54.000 -0.018 0.000 0.833 49 D CB -0.242 40.542 40.800 -0.027 0.000 0.961 49 D HN 0.319 nan 8.370 nan 0.000 0.470 50 G N 0.640 109.410 108.800 -0.050 0.000 2.404 50 G HA2 -0.306 3.654 3.960 -0.000 0.000 0.215 50 G HA3 -0.306 3.654 3.960 -0.000 0.000 0.215 50 G C 1.611 176.486 174.900 -0.042 0.000 1.174 50 G CA 0.852 45.910 45.100 -0.070 0.000 0.780 50 G HN 0.243 nan 8.290 nan 0.000 0.537 51 Q N 0.721 120.508 119.800 -0.022 0.000 2.124 51 Q HA 0.057 4.397 4.340 -0.000 0.000 0.202 51 Q C 2.469 178.477 176.000 0.012 0.000 0.977 51 Q CA 2.172 57.972 55.803 -0.005 0.000 0.850 51 Q CB -0.890 27.837 28.738 -0.019 0.000 0.901 51 Q HN 0.309 nan 8.270 nan 0.000 0.429 52 G N 0.351 109.158 108.800 0.013 0.000 2.404 52 G HA2 -0.197 3.763 3.960 -0.000 0.000 0.215 52 G HA3 -0.197 3.763 3.960 -0.000 0.000 0.215 52 G C 1.435 176.362 174.900 0.045 0.000 1.174 52 G CA 0.879 46.002 45.100 0.039 0.000 0.780 52 G HN 0.416 nan 8.290 nan 0.000 0.537 53 I N 0.404 120.979 120.570 0.009 0.000 2.226 53 I HA -0.159 4.011 4.170 -0.000 0.000 0.245 53 I C 2.802 178.934 176.117 0.025 0.000 1.100 53 I CA 1.177 62.483 61.300 0.011 0.000 1.374 53 I CB -0.101 37.830 38.000 -0.114 0.000 1.057 53 I HN 0.098 nan 8.210 nan 0.000 0.413 54 K N 0.249 120.653 120.400 0.007 0.000 2.063 54 K HA -0.163 4.157 4.320 -0.000 0.000 0.208 54 K C 2.158 178.780 176.600 0.037 0.000 1.048 54 K CA 1.503 57.800 56.287 0.018 0.000 0.928 54 K CB -0.147 32.364 32.500 0.017 0.000 0.713 54 K HN 0.309 nan 8.250 nan 0.000 0.442 55 M N 0.226 119.853 119.600 0.045 0.000 2.200 55 M HA -0.132 4.348 4.480 -0.000 0.000 0.265 55 M C 2.196 178.517 176.300 0.034 0.000 1.066 55 M CA 0.974 56.302 55.300 0.047 0.000 1.127 55 M CB -0.214 32.417 32.600 0.051 0.000 1.379 55 M HN 0.100 nan 8.290 nan 0.000 0.420 56 L N 0.890 122.140 121.223 0.045 0.000 2.046 56 L HA -0.145 4.195 4.340 -0.000 0.000 0.208 56 L C 2.076 178.976 176.870 0.050 0.000 1.077 56 L CA 1.808 56.677 54.840 0.047 0.000 0.747 56 L CB -0.410 41.703 42.059 0.090 0.000 0.896 56 L HN 0.211 nan 8.230 nan 0.000 0.432 57 I N -0.601 120.004 120.570 0.058 0.000 2.202 57 I HA -0.267 3.903 4.170 -0.000 0.000 0.242 57 I C 2.526 178.664 176.117 0.035 0.000 1.091 57 I CA 1.153 62.484 61.300 0.053 0.000 1.368 57 I CB -0.593 37.436 38.000 0.048 0.000 1.058 57 I HN 0.338 nan 8.210 nan 0.000 0.410 58 A N 0.440 123.277 122.820 0.028 0.000 2.019 58 A HA -0.198 4.122 4.320 -0.000 0.000 0.219 58 A C 2.368 179.960 177.584 0.013 0.000 1.164 58 A CA 1.910 53.958 52.037 0.019 0.000 0.644 58 A CB -0.681 18.331 19.000 0.020 0.000 0.805 58 A HN 0.531 nan 8.150 nan 0.000 0.449 59 S N -1.822 113.885 115.700 0.012 0.000 2.607 59 S HA 0.353 4.823 4.470 -0.000 0.000 0.224 59 S C 1.324 175.928 174.600 0.007 0.000 0.969 59 S CA 1.119 59.321 58.200 0.003 0.000 0.927 59 S CB -0.318 62.879 63.200 -0.006 0.000 0.772 59 S HN 1.919 nan 8.310 nan 0.000 0.533 60 G N -0.178 108.632 108.800 0.017 0.000 2.144 60 G HA2 -0.189 3.771 3.960 -0.000 0.000 0.218 60 G HA3 -0.189 3.771 3.960 -0.000 0.000 0.218 60 G C -0.121 174.796 174.900 0.028 0.000 0.988 60 G CA -0.125 44.988 45.100 0.021 0.000 0.659 60 G HN 0.644 nan 8.290 nan 0.000 0.522 61 V N 1.607 121.540 119.914 0.032 0.000 2.383 61 V HA 0.638 4.758 4.120 -0.000 0.000 0.275 61 V C 1.075 177.212 176.094 0.072 0.000 1.036 61 V CA 0.394 62.718 62.300 0.040 0.000 0.889 61 V CB 1.408 33.246 31.823 0.025 0.000 0.985 61 V HN 0.449 nan 8.190 nan 0.000 0.459 62 T N 4.111 118.717 114.554 0.085 0.000 2.882 62 T HA 0.511 4.861 4.350 -0.000 0.000 0.287 62 T C 0.136 174.932 174.700 0.160 0.000 1.014 62 T CA 0.030 62.208 62.100 0.131 0.000 1.049 62 T CB 0.901 69.862 68.868 0.155 0.000 1.001 62 T HN 0.974 nan 8.240 nan 0.000 0.525 63 T N 0.247 114.932 114.554 0.218 0.000 2.916 63 T HA 0.857 5.207 4.350 -0.000 0.000 0.292 63 T C -0.730 174.149 174.700 0.299 0.000 1.055 63 T CA -0.663 61.596 62.100 0.265 0.000 1.009 63 T CB 1.688 70.745 68.868 0.315 0.000 1.118 63 T HN 1.007 nan 8.240 nan 0.000 0.497 64 A N 1.085 124.088 122.820 0.305 0.000 2.609 64 A HA 0.828 5.148 4.320 -0.000 0.000 0.291 64 A C -1.587 176.184 177.584 0.313 0.000 1.096 64 A CA -1.015 51.207 52.037 0.308 0.000 0.684 64 A CB 1.263 20.452 19.000 0.315 0.000 1.282 64 A HN 0.924 nan 8.150 nan 0.000 0.412 65 I N 0.747 121.488 120.570 0.284 0.000 2.582 65 I HA 0.492 4.662 4.170 -0.000 0.000 0.292 65 I C -1.179 175.129 176.117 0.319 0.000 1.066 65 I CA -0.388 61.067 61.300 0.258 0.000 1.053 65 I CB 1.987 40.090 38.000 0.170 0.000 1.241 65 I HN 0.491 nan 8.210 nan 0.000 0.421 66 I N 4.748 125.497 120.570 0.298 0.000 2.468 66 I HA 0.357 4.527 4.170 -0.000 0.000 0.285 66 I C -0.438 175.821 176.117 0.236 0.000 1.039 66 I CA -0.305 61.182 61.300 0.311 0.000 1.074 66 I CB 1.910 40.087 38.000 0.295 0.000 1.228 66 I HN 0.453 nan 8.210 nan 0.000 0.436 67 S N 3.192 119.014 115.700 0.203 0.000 2.542 67 S HA 0.618 5.088 4.470 -0.000 0.000 0.293 67 S C 0.807 175.487 174.600 0.133 0.000 1.089 67 S CA -0.264 58.030 58.200 0.156 0.000 0.961 67 S CB 1.879 65.162 63.200 0.138 0.000 1.062 67 S HN 0.794 nan 8.310 nan 0.000 0.483 68 G N 2.601 111.466 108.800 0.109 0.000 2.712 68 G HA2 0.158 4.118 3.960 -0.000 0.000 0.212 68 G HA3 0.158 4.118 3.960 -0.000 0.000 0.212 68 G C 0.508 175.459 174.900 0.085 0.000 1.142 68 G CA 0.037 45.190 45.100 0.088 0.000 0.789 68 G HN 0.632 nan 8.290 nan 0.000 0.535 69 R N -0.694 119.861 120.500 0.091 0.000 2.691 69 R HA 0.684 5.024 4.340 -0.000 0.000 0.259 69 R C -0.390 175.963 176.300 0.088 0.000 1.048 69 R CA -0.684 55.468 56.100 0.087 0.000 1.086 69 R CB 1.163 31.515 30.300 0.087 0.000 1.166 69 R HN 0.018 nan 8.270 nan 0.000 0.526 70 K N 0.619 121.068 120.400 0.081 0.000 2.507 70 K HA 0.368 4.688 4.320 -0.000 0.000 0.251 70 K C -1.748 174.893 176.600 0.068 0.000 0.943 70 K CA -0.327 56.005 56.287 0.074 0.000 0.794 70 K CB 2.188 34.729 32.500 0.069 0.000 1.188 70 K HN 0.586 nan 8.250 nan 0.000 0.428 71 T N 1.654 116.246 114.554 0.064 0.000 3.047 71 T HA 0.403 4.753 4.350 -0.000 0.000 0.340 71 T C 0.395 175.124 174.700 0.050 0.000 1.421 71 T CA 0.151 62.285 62.100 0.057 0.000 1.090 71 T CB 1.449 70.352 68.868 0.059 0.000 1.292 71 T HN 0.589 nan 8.240 nan 0.000 0.480 72 A N 3.614 126.457 122.820 0.039 0.000 2.019 72 A HA 0.104 4.424 4.320 -0.000 0.000 0.219 72 A C 2.111 179.716 177.584 0.036 0.000 1.164 72 A CA 1.430 53.484 52.037 0.028 0.000 0.644 72 A CB -0.805 18.208 19.000 0.021 0.000 0.805 72 A HN 0.861 nan 8.150 nan 0.000 0.449 73 I N -0.696 119.910 120.570 0.059 0.000 2.208 73 I HA -0.231 3.939 4.170 -0.000 0.000 0.245 73 I C 2.275 178.466 176.117 0.124 0.000 1.097 73 I CA 1.190 62.550 61.300 0.101 0.000 1.363 73 I CB -0.299 37.775 38.000 0.124 0.000 1.051 73 I HN 0.164 nan 8.210 nan 0.000 0.413 74 V N 0.431 120.417 119.914 0.121 0.000 2.453 74 V HA -0.253 3.867 4.120 -0.000 0.000 0.247 74 V C 2.440 178.523 176.094 -0.018 0.000 1.048 74 V CA 1.792 64.144 62.300 0.087 0.000 1.049 74 V CB -0.495 31.395 31.823 0.113 0.000 0.672 74 V HN 0.445 nan 8.190 nan 0.000 0.457 75 E N 0.198 120.393 120.200 -0.007 0.000 2.051 75 E HA -0.283 4.067 4.350 -0.000 0.000 0.192 75 E C 2.432 178.995 176.600 -0.061 0.000 0.991 75 E CA 1.568 57.947 56.400 -0.035 0.000 0.799 75 E CB -0.064 29.623 29.700 -0.021 0.000 0.748 75 E HN 0.463 nan 8.360 nan 0.000 0.449 76 R N 0.192 120.661 120.500 -0.051 0.000 2.075 76 R HA -0.158 4.182 4.340 -0.000 0.000 0.232 76 R C 2.472 178.698 176.300 -0.124 0.000 1.126 76 R CA 1.571 57.631 56.100 -0.066 0.000 0.963 76 R CB -0.112 30.167 30.300 -0.035 0.000 0.858 76 R HN -0.064 nan 8.270 nan 0.000 0.435 77 R N 0.721 121.103 120.500 -0.197 0.000 2.083 77 R HA -0.052 4.288 4.340 -0.000 0.000 0.237 77 R C 1.962 178.077 176.300 -0.310 0.000 1.137 77 R CA 2.094 57.961 56.100 -0.388 0.000 0.951 77 R CB -0.911 28.860 30.300 -0.883 0.000 0.851 77 R HN 0.334 nan 8.270 nan 0.000 0.434 78 A N 0.763 123.441 122.820 -0.237 0.000 1.883 78 A HA -0.201 4.119 4.320 -0.000 0.000 0.217 78 A C 2.112 179.618 177.584 -0.129 0.000 1.186 78 A CA 1.920 53.858 52.037 -0.166 0.000 0.624 78 A CB -0.529 18.405 19.000 -0.110 0.000 0.822 78 A HN 0.419 nan 8.150 nan 0.000 0.444 79 K N 0.098 120.430 120.400 -0.113 0.000 2.032 79 K HA -0.157 4.163 4.320 -0.000 0.000 0.209 79 K C 2.483 179.029 176.600 -0.090 0.000 1.048 79 K CA 1.742 57.974 56.287 -0.091 0.000 0.927 79 K CB -0.277 32.177 32.500 -0.076 0.000 0.712 79 K HN 0.690 nan 8.250 nan 0.000 0.441 80 S N 1.091 116.727 115.700 -0.107 0.000 2.400 80 S HA -0.128 4.342 4.470 -0.000 0.000 0.232 80 S C 1.884 176.427 174.600 -0.095 0.000 1.025 80 S CA 1.060 59.202 58.200 -0.097 0.000 0.993 80 S CB -0.405 62.727 63.200 -0.113 0.000 0.808 80 S HN 0.233 nan 8.310 nan 0.000 0.478 81 L N 0.513 121.665 121.223 -0.118 0.000 2.477 81 L HA 0.329 4.669 4.340 -0.000 0.000 0.220 81 L C 1.833 178.663 176.870 -0.067 0.000 1.106 81 L CA 0.395 55.173 54.840 -0.102 0.000 0.851 81 L CB -0.569 41.402 42.059 -0.146 0.000 0.994 81 L HN 0.613 nan 8.230 nan 0.000 0.462 82 G N 1.144 109.905 108.800 -0.065 0.000 2.132 82 G HA2 -0.254 3.706 3.960 -0.000 0.000 0.228 82 G HA3 -0.254 3.706 3.960 -0.000 0.000 0.228 82 G C 0.132 175.013 174.900 -0.033 0.000 1.000 82 G CA -0.431 44.642 45.100 -0.045 0.000 0.693 82 G HN 0.238 nan 8.290 nan 0.000 0.515 83 I N 1.113 121.658 120.570 -0.041 0.000 2.505 83 I HA 0.099 4.269 4.170 -0.000 0.000 0.287 83 I C 1.676 177.772 176.117 -0.035 0.000 1.104 83 I CA 0.004 61.302 61.300 -0.003 0.000 1.387 83 I CB 0.631 38.629 38.000 -0.004 0.000 1.404 83 I HN 0.297 nan 8.210 nan 0.000 0.528 84 E N 5.081 125.267 120.200 -0.024 0.000 2.072 84 E HA -0.097 4.253 4.350 -0.000 0.000 0.191 84 E C -0.020 176.309 176.600 -0.452 0.000 0.985 84 E CA 1.053 57.312 56.400 -0.236 0.000 0.801 84 E CB 0.095 29.639 29.700 -0.260 0.000 0.750 84 E HN 0.578 nan 8.360 nan 0.000 0.452 85 H N -0.271 118.785 119.070 -0.023 0.000 2.658 85 H HA 0.398 4.954 4.556 -0.000 0.000 0.337 85 H C -1.071 174.142 175.328 -0.191 0.000 1.009 85 H CA -0.810 55.172 56.048 -0.111 0.000 1.231 85 H CB 1.761 31.557 29.762 0.056 0.000 1.508 85 H HN -0.039 nan 8.280 nan 0.000 0.517 86 L N 3.619 124.622 121.223 -0.367 0.000 2.385 86 L HA 0.522 4.862 4.340 -0.000 0.000 0.273 86 L C -1.919 174.600 176.870 -0.584 0.000 0.990 86 L CA -0.527 54.144 54.840 -0.281 0.000 0.821 86 L CB 1.189 43.157 42.059 -0.151 0.000 1.279 86 L HN 0.329 nan 8.230 nan 0.000 0.412 87 F N 3.479 123.488 119.950 0.099 0.000 2.539 87 F HA 0.595 5.122 4.527 -0.000 0.000 0.328 87 F C 0.083 175.932 175.800 0.081 0.000 1.148 87 F CA -0.386 57.666 58.000 0.086 0.000 0.940 87 F CB 1.819 40.874 39.000 0.092 0.000 1.194 87 F HN 0.474 nan 8.300 nan 0.000 0.438 88 Q N 0.575 120.494 119.800 0.197 0.000 2.378 88 Q HA 0.619 4.959 4.340 -0.000 0.000 0.276 88 Q C 0.719 176.801 176.000 0.136 0.000 1.083 88 Q CA -0.712 55.179 55.803 0.147 0.000 0.856 88 Q CB 2.141 30.938 28.738 0.098 0.000 1.383 88 Q HN 0.930 nan 8.270 nan 0.000 0.458 89 G N 1.065 109.930 108.800 0.109 0.000 2.179 89 G HA2 -0.316 3.644 3.960 -0.000 0.000 0.257 89 G HA3 -0.316 3.644 3.960 -0.000 0.000 0.257 89 G C -0.211 174.741 174.900 0.087 0.000 1.010 89 G CA 0.355 45.509 45.100 0.090 0.000 0.736 89 G HN 0.385 nan 8.290 nan 0.000 0.513 90 R N -0.047 120.512 120.500 0.098 0.000 2.275 90 R HA 0.439 4.779 4.340 -0.000 0.000 0.326 90 R C 0.967 177.303 176.300 0.060 0.000 0.973 90 R CA -0.727 55.420 56.100 0.078 0.000 0.854 90 R CB 0.887 31.240 30.300 0.090 0.000 1.156 90 R HN 0.108 nan 8.270 nan 0.000 0.487 91 E N 1.197 121.422 120.200 0.042 0.000 2.158 91 E HA -0.097 4.253 4.350 -0.000 0.000 0.191 91 E C -0.098 176.510 176.600 0.012 0.000 0.982 91 E CA 0.906 57.324 56.400 0.030 0.000 0.823 91 E CB 0.156 29.870 29.700 0.023 0.000 0.766 91 E HN 0.579 nan 8.360 nan 0.000 0.468 92 D N 1.134 121.536 120.400 0.004 0.000 2.558 92 D HA 0.049 4.689 4.640 -0.000 0.000 0.221 92 D C 0.569 176.850 176.300 -0.032 0.000 1.143 92 D CA -0.079 53.911 54.000 -0.016 0.000 1.010 92 D CB 0.303 41.093 40.800 -0.016 0.000 1.068 92 D HN -0.060 nan 8.370 nan 0.000 0.511 93 K N 0.161 120.539 120.400 -0.037 0.000 2.155 93 K HA -0.087 4.233 4.320 -0.000 0.000 0.203 93 K C 1.616 178.160 176.600 -0.092 0.000 1.052 93 K CA 0.228 56.483 56.287 -0.052 0.000 0.948 93 K CB 0.039 32.512 32.500 -0.045 0.000 0.728 93 K HN 0.168 nan 8.250 nan 0.000 0.448 94 L N 1.149 122.315 121.223 -0.094 0.000 2.056 94 L HA -0.140 4.200 4.340 -0.000 0.000 0.207 94 L C 2.033 178.871 176.870 -0.052 0.000 1.078 94 L CA 1.411 56.201 54.840 -0.083 0.000 0.749 94 L CB -0.395 41.617 42.059 -0.079 0.000 0.901 94 L HN -0.121 nan 8.230 nan 0.000 0.433 95 V N -1.055 118.827 119.914 -0.054 0.000 2.252 95 V HA -0.339 3.781 4.120 -0.000 0.000 0.249 95 V C 2.528 178.562 176.094 -0.100 0.000 1.056 95 V CA 1.903 64.170 62.300 -0.054 0.000 1.022 95 V CB -0.630 31.167 31.823 -0.044 0.000 0.641 95 V HN 0.329 nan 8.190 nan 0.000 0.445 96 V N -0.309 119.516 119.914 -0.149 0.000 2.252 96 V HA -0.292 3.828 4.120 -0.000 0.000 0.249 96 V C 2.395 178.288 176.094 -0.335 0.000 1.056 96 V CA 2.325 64.437 62.300 -0.313 0.000 1.022 96 V CB -0.764 30.841 31.823 -0.363 0.000 0.641 96 V HN 0.534 nan 8.190 nan 0.000 0.445 97 L N 0.441 121.551 121.223 -0.188 0.000 2.042 97 L HA -0.204 4.136 4.340 -0.000 0.000 0.210 97 L C 2.092 178.930 176.870 -0.053 0.000 1.076 97 L CA 2.180 56.962 54.840 -0.096 0.000 0.749 97 L CB -0.998 41.050 42.059 -0.018 0.000 0.893 97 L HN 0.310 nan 8.230 nan 0.000 0.432 98 D N -0.398 119.985 120.400 -0.028 0.000 2.117 98 D HA -0.218 4.422 4.640 -0.000 0.000 0.197 98 D C 2.125 178.391 176.300 -0.056 0.000 0.987 98 D CA 1.272 55.262 54.000 -0.016 0.000 0.829 98 D CB -0.122 40.681 40.800 0.005 0.000 0.961 98 D HN 0.392 nan 8.370 nan 0.000 0.460 99 K N 0.440 120.792 120.400 -0.081 0.000 2.020 99 K HA -0.189 4.131 4.320 -0.000 0.000 0.212 99 K C 2.195 178.763 176.600 -0.053 0.000 1.050 99 K CA 0.949 57.194 56.287 -0.070 0.000 0.929 99 K CB -0.375 32.069 32.500 -0.093 0.000 0.714 99 K HN 0.066 nan 8.250 nan 0.000 0.443 100 L N 1.654 122.822 121.223 -0.092 0.000 2.083 100 L HA -0.141 4.199 4.340 -0.000 0.000 0.209 100 L C 2.062 178.912 176.870 -0.033 0.000 1.083 100 L CA 1.414 56.237 54.840 -0.027 0.000 0.752 100 L CB -0.258 41.782 42.059 -0.033 0.000 0.899 100 L HN 0.239 nan 8.230 nan 0.000 0.433 101 L N -0.909 120.287 121.223 -0.044 0.000 2.093 101 L HA -0.136 4.204 4.340 -0.000 0.000 0.208 101 L C 2.668 179.506 176.870 -0.054 0.000 1.085 101 L CA 0.987 55.797 54.840 -0.050 0.000 0.755 101 L CB -0.904 41.115 42.059 -0.066 0.000 0.904 101 L HN 0.395 nan 8.230 nan 0.000 0.435 102 A N 0.106 122.896 122.820 -0.050 0.000 1.845 102 A HA -0.285 4.035 4.320 -0.000 0.000 0.215 102 A C 2.206 179.782 177.584 -0.014 0.000 1.195 102 A CA 1.924 53.939 52.037 -0.038 0.000 0.616 102 A CB -0.660 18.321 19.000 -0.032 0.000 0.832 102 A HN 0.433 nan 8.150 nan 0.000 0.443 103 E N -0.377 119.825 120.200 0.004 0.000 2.114 103 E HA -0.206 4.144 4.350 -0.000 0.000 0.199 103 E C 1.621 178.236 176.600 0.024 0.000 1.008 103 E CA 1.527 57.945 56.400 0.029 0.000 0.810 103 E CB -0.200 29.540 29.700 0.066 0.000 0.739 103 E HN 0.620 nan 8.360 nan 0.000 0.456 104 L N -0.250 120.975 121.223 0.002 0.000 2.592 104 L HA 0.085 4.425 4.340 -0.000 0.000 0.227 104 L C 0.296 177.161 176.870 -0.007 0.000 1.127 104 L CA 0.075 54.914 54.840 -0.002 0.000 0.884 104 L CB 0.055 42.094 42.059 -0.034 0.000 1.065 104 L HN 0.170 nan 8.230 nan 0.000 0.457 105 Q N 0.815 120.605 119.800 -0.017 0.000 2.452 105 Q HA -0.165 4.175 4.340 -0.000 0.000 0.318 105 Q C -0.965 175.018 176.000 -0.029 0.000 1.386 105 Q CA 0.499 56.287 55.803 -0.024 0.000 0.872 105 Q CB -1.217 27.513 28.738 -0.013 0.000 1.151 105 Q HN 0.421 nan 8.270 nan 0.000 0.417 106 L N -1.047 120.151 121.223 -0.041 0.000 2.354 106 L HA 0.846 5.186 4.340 -0.000 0.000 0.264 106 L C 0.829 177.657 176.870 -0.069 0.000 1.008 106 L CA -0.870 53.948 54.840 -0.037 0.000 0.819 106 L CB 1.902 43.950 42.059 -0.018 0.000 1.339 106 L HN 0.173 nan 8.230 nan 0.000 0.420 107 G N -0.942 107.822 108.800 -0.060 0.000 2.511 107 G HA2 0.300 4.260 3.960 -0.000 0.000 0.316 107 G HA3 0.300 4.260 3.960 -0.000 0.000 0.316 107 G C 0.035 174.926 174.900 -0.015 0.000 1.210 107 G CA -0.161 44.875 45.100 -0.107 0.000 0.969 107 G HN 0.480 nan 8.290 nan 0.000 0.492 108 Y N 0.121 120.420 120.300 -0.001 0.000 2.151 108 Y HA -0.163 4.387 4.550 0.000 0.000 0.284 108 Y C 2.867 178.776 175.900 0.015 0.000 1.166 108 Y CA 1.895 59.999 58.100 0.006 0.000 1.163 108 Y CB -0.360 38.104 38.460 0.007 0.000 0.974 108 Y HN 0.607 nan 8.280 nan 0.000 0.511 109 E N -0.286 120.014 120.200 0.167 0.000 2.338 109 E HA -0.151 4.199 4.350 -0.000 0.000 0.197 109 E C 1.495 178.132 176.600 0.061 0.000 1.007 109 E CA 1.032 57.487 56.400 0.092 0.000 0.849 109 E CB -0.453 29.279 29.700 0.052 0.000 0.774 109 E HN 0.581 nan 8.360 nan 0.000 0.506 110 Q N 0.282 120.119 119.800 0.061 0.000 2.403 110 Q HA 0.136 4.476 4.340 -0.000 0.000 0.203 110 Q C -0.407 175.627 176.000 0.056 0.000 0.932 110 Q CA 0.019 55.846 55.803 0.040 0.000 0.945 110 Q CB 0.760 29.512 28.738 0.023 0.000 1.045 110 Q HN 0.077 nan 8.270 nan 0.000 0.511 111 V N 0.843 120.813 119.914 0.094 0.000 2.435 111 V HA 0.641 4.761 4.120 -0.000 0.000 0.290 111 V C -0.223 175.948 176.094 0.128 0.000 1.030 111 V CA -0.875 61.493 62.300 0.114 0.000 0.881 111 V CB 1.431 33.346 31.823 0.154 0.000 0.983 111 V HN 0.140 nan 8.190 nan 0.000 0.445 112 A N 4.307 127.208 122.820 0.136 0.000 2.337 112 A HA 0.848 5.168 4.320 -0.000 0.000 0.329 112 A C -1.458 176.319 177.584 0.321 0.000 1.146 112 A CA -0.541 51.630 52.037 0.223 0.000 0.800 112 A CB 1.108 20.167 19.000 0.099 0.000 1.220 112 A HN 0.882 nan 8.150 nan 0.000 0.472 113 Y N 1.477 121.886 120.300 0.181 0.000 2.433 113 Y HA 0.567 5.117 4.550 -0.000 0.000 0.337 113 Y C -1.557 174.169 175.900 -0.289 0.000 1.026 113 Y CA -0.903 57.154 58.100 -0.072 0.000 1.037 113 Y CB 1.932 40.357 38.460 -0.057 0.000 1.245 113 Y HN 0.656 nan 8.280 nan 0.000 0.443 114 L N 6.017 126.624 121.223 -1.027 0.000 2.316 114 L HA 0.882 5.222 4.340 -0.000 0.000 0.280 114 L C -0.399 176.149 176.870 -0.536 0.000 1.006 114 L CA -0.005 54.324 54.840 -0.852 0.000 0.836 114 L CB 1.000 42.278 42.059 -1.302 0.000 1.221 114 L HN 0.754 nan 8.230 nan 0.000 0.418 115 G N 2.542 111.278 108.800 -0.107 0.000 2.816 115 G HA2 0.501 4.461 3.960 -0.000 0.000 0.288 115 G HA3 0.501 4.461 3.960 -0.000 0.000 0.288 115 G C -0.473 174.450 174.900 0.040 0.000 1.334 115 G CA 0.173 45.322 45.100 0.082 0.000 0.978 115 G HN 0.601 nan 8.290 nan 0.000 0.493 116 D N -1.941 118.498 120.400 0.064 0.000 2.401 116 D HA 0.135 4.775 4.640 -0.000 0.000 0.269 116 D C -0.618 175.716 176.300 0.057 0.000 1.117 116 D CA 0.166 54.194 54.000 0.046 0.000 0.829 116 D CB 1.158 41.980 40.800 0.036 0.000 1.350 116 D HN 0.236 nan 8.370 nan 0.000 0.529 117 D N -0.395 120.046 120.400 0.068 0.000 2.626 117 D HA 0.308 4.948 4.640 -0.000 0.000 0.278 117 D C 1.560 177.899 176.300 0.064 0.000 1.211 117 D CA -0.638 53.401 54.000 0.065 0.000 0.903 117 D CB 1.851 42.685 40.800 0.055 0.000 1.408 117 D HN -0.154 nan 8.370 nan 0.000 0.454 118 L N 0.766 122.027 121.223 0.063 0.000 2.021 118 L HA -0.143 4.197 4.340 -0.000 0.000 0.215 118 L C -0.766 176.120 176.870 0.026 0.000 1.074 118 L CA 1.484 56.359 54.840 0.058 0.000 0.760 118 L CB -1.407 40.678 42.059 0.043 0.000 0.889 118 L HN 0.374 nan 8.230 nan 0.000 0.433 119 P HA -0.129 nan 4.420 nan 0.000 0.226 119 P C 0.694 177.989 177.300 -0.009 0.000 1.146 119 P CA 1.217 64.323 63.100 0.011 0.000 0.773 119 P CB -0.041 31.677 31.700 0.030 0.000 0.772 120 D N -1.505 118.901 120.400 0.010 0.000 2.333 120 D HA -0.016 4.624 4.640 -0.000 0.000 0.208 120 D C 1.748 177.957 176.300 -0.153 0.000 0.984 120 D CA 0.270 54.248 54.000 -0.037 0.000 0.873 120 D CB -0.229 40.670 40.800 0.165 0.000 0.935 120 D HN 0.091 nan 8.370 nan 0.000 0.521 121 L N 1.613 122.786 121.223 -0.083 0.000 2.046 121 L HA -0.050 4.290 4.340 -0.000 0.000 0.208 121 L C -0.950 175.830 176.870 -0.151 0.000 1.077 121 L CA 1.948 56.729 54.840 -0.099 0.000 0.747 121 L CB -1.310 40.725 42.059 -0.039 0.000 0.896 121 L HN -0.078 nan 8.230 nan 0.000 0.432 122 P HA -0.131 nan 4.420 nan 0.000 0.216 122 P C 2.060 179.216 177.300 -0.240 0.000 1.150 122 P CA 1.284 64.288 63.100 -0.160 0.000 0.837 122 P CB 0.012 31.638 31.700 -0.125 0.000 0.786 123 V N -0.575 119.144 119.914 -0.324 0.000 2.323 123 V HA -0.183 3.937 4.120 -0.000 0.000 0.244 123 V C 2.363 178.222 176.094 -0.392 0.000 1.041 123 V CA 1.392 63.429 62.300 -0.438 0.000 1.025 123 V CB -1.003 30.385 31.823 -0.725 0.000 0.656 123 V HN 0.025 nan 8.190 nan 0.000 0.451 124 I N -0.353 120.006 120.570 -0.351 0.000 2.264 124 I HA -0.252 3.918 4.170 -0.000 0.000 0.248 124 I C 2.707 178.681 176.117 -0.238 0.000 1.111 124 I CA 1.523 62.696 61.300 -0.212 0.000 1.382 124 I CB -0.321 37.599 38.000 -0.133 0.000 1.060 124 I HN 0.229 nan 8.210 nan 0.000 0.418 125 R N 0.130 120.491 120.500 -0.232 0.000 2.148 125 R HA -0.024 4.316 4.340 -0.000 0.000 0.223 125 R C 2.151 178.346 176.300 -0.174 0.000 1.088 125 R CA 0.805 56.782 56.100 -0.205 0.000 0.985 125 R CB -0.109 30.102 30.300 -0.149 0.000 0.880 125 R HN 0.409 nan 8.270 nan 0.000 0.451 126 R N 0.468 120.812 120.500 -0.261 0.000 2.237 126 R HA 0.075 4.415 4.340 -0.000 0.000 0.195 126 R C 0.990 177.095 176.300 -0.326 0.000 0.956 126 R CA 0.192 56.059 56.100 -0.389 0.000 1.029 126 R CB 0.331 30.166 30.300 -0.775 0.000 0.972 126 R HN 0.010 nan 8.270 nan 0.000 0.493 127 V N -2.313 117.498 119.914 -0.172 0.000 3.083 127 V HA 0.395 4.515 4.120 -0.000 0.000 0.306 127 V C 1.436 177.622 176.094 0.152 0.000 1.077 127 V CA -0.189 62.116 62.300 0.008 0.000 1.073 127 V CB 1.096 32.952 31.823 0.054 0.000 1.081 127 V HN 0.178 nan 8.190 nan 0.000 0.474 128 G N 0.676 109.552 108.800 0.127 0.000 2.422 128 G HA2 -0.013 3.947 3.960 -0.000 0.000 0.218 128 G HA3 -0.013 3.947 3.960 -0.000 0.000 0.218 128 G C 0.434 175.357 174.900 0.038 0.000 1.140 128 G CA 1.028 46.163 45.100 0.059 0.000 0.775 128 G HN 0.756 nan 8.290 nan 0.000 0.545 129 L N 1.278 122.591 121.223 0.150 0.000 2.462 129 L HA 0.671 5.011 4.340 -0.000 0.000 0.255 129 L C 0.054 177.127 176.870 0.337 0.000 1.076 129 L CA -0.730 54.239 54.840 0.216 0.000 0.920 129 L CB 1.050 43.169 42.059 0.100 0.000 1.214 129 L HN -0.028 nan 8.230 nan 0.000 0.472 130 G N 4.704 113.768 108.800 0.441 0.000 2.428 130 G HA2 0.565 4.525 3.960 -0.000 0.000 0.320 130 G HA3 0.565 4.525 3.960 -0.000 0.000 0.320 130 G C -0.573 174.405 174.900 0.131 0.000 1.098 130 G CA -0.430 44.785 45.100 0.190 0.000 0.984 130 G HN 0.437 nan 8.290 nan 0.000 0.444 131 M N 1.465 121.161 119.600 0.161 0.000 2.598 131 M HA 0.648 5.128 4.480 -0.000 0.000 0.317 131 M C 0.008 176.321 176.300 0.021 0.000 1.179 131 M CA -0.759 54.608 55.300 0.112 0.000 0.936 131 M CB 2.632 35.370 32.600 0.229 0.000 1.713 131 M HN 0.515 nan 8.290 nan 0.000 0.460 132 A N 1.479 124.310 122.820 0.020 0.000 2.340 132 A HA 0.792 5.112 4.320 -0.000 0.000 0.331 132 A C -0.341 177.247 177.584 0.005 0.000 1.140 132 A CA -0.780 51.260 52.037 0.005 0.000 0.801 132 A CB 0.954 19.961 19.000 0.012 0.000 1.234 132 A HN 0.759 nan 8.150 nan 0.000 0.469 133 V N -0.466 119.446 119.914 -0.003 0.000 3.133 133 V HA 0.552 4.672 4.120 -0.000 0.000 0.305 133 V C 1.432 177.539 176.094 0.023 0.000 1.084 133 V CA 0.266 62.573 62.300 0.012 0.000 1.089 133 V CB 0.386 32.214 31.823 0.007 0.000 1.073 133 V HN 1.485 nan 8.190 nan 0.000 0.477 134 A N 2.238 125.075 122.820 0.028 0.000 1.978 134 A HA -0.164 4.156 4.320 -0.000 0.000 0.220 134 A C 1.792 179.390 177.584 0.024 0.000 1.170 134 A CA 1.907 53.961 52.037 0.027 0.000 0.636 134 A CB -0.992 18.025 19.000 0.028 0.000 0.810 134 A HN 1.102 nan 8.150 nan 0.000 0.448 135 N N 0.298 119.012 118.700 0.023 0.000 2.398 135 N HA 0.220 4.960 4.740 -0.000 0.000 0.188 135 N C 0.579 176.104 175.510 0.026 0.000 1.122 135 N CA 0.668 53.731 53.050 0.022 0.000 0.866 135 N CB -0.343 38.155 38.487 0.018 0.000 0.970 135 N HN 0.391 nan 8.380 nan 0.000 0.462 136 A N 0.912 123.748 122.820 0.028 0.000 2.448 136 A HA 0.511 4.831 4.320 -0.000 0.000 0.239 136 A C 0.687 178.297 177.584 0.044 0.000 1.080 136 A CA -0.110 51.948 52.037 0.035 0.000 0.779 136 A CB -0.034 18.986 19.000 0.033 0.000 1.026 136 A HN 0.454 nan 8.150 nan 0.000 0.499 137 A N 1.236 124.090 122.820 0.056 0.000 2.561 137 A HA 0.351 4.671 4.320 -0.000 0.000 0.234 137 A C 1.621 179.261 177.584 0.093 0.000 1.055 137 A CA 0.471 52.553 52.037 0.075 0.000 0.756 137 A CB -0.311 18.743 19.000 0.091 0.000 0.986 137 A HN 1.951 nan 8.150 nan 0.000 0.505 138 S N 2.365 118.126 115.700 0.101 0.000 2.368 138 S HA -0.225 4.245 4.470 -0.000 0.000 0.225 138 S C 1.646 176.335 174.600 0.149 0.000 1.030 138 S CA 1.714 59.975 58.200 0.103 0.000 0.999 138 S CB -0.691 62.567 63.200 0.096 0.000 0.844 138 S HN 0.848 nan 8.310 nan 0.000 0.459 139 F N 2.632 122.614 119.950 0.053 0.000 2.161 139 F HA -0.080 4.447 4.527 -0.000 0.000 0.300 139 F C 2.248 178.117 175.800 0.115 0.000 1.089 139 F CA 1.182 59.232 58.000 0.084 0.000 1.282 139 F CB -0.490 38.517 39.000 0.011 0.000 1.010 139 F HN 0.066 nan 8.300 nan 0.000 0.485 140 V N 0.697 120.676 119.914 0.107 0.000 2.307 140 V HA -0.275 3.845 4.120 -0.000 0.000 0.245 140 V C 2.452 178.537 176.094 -0.014 0.000 1.045 140 V CA 2.151 64.461 62.300 0.017 0.000 1.024 140 V CB -0.657 31.200 31.823 0.057 0.000 0.651 140 V HN 0.246 nan 8.190 nan 0.000 0.449 141 R N 0.219 120.725 120.500 0.009 0.000 2.105 141 R HA -0.207 4.133 4.340 -0.000 0.000 0.239 141 R C 2.091 178.360 176.300 -0.052 0.000 1.135 141 R CA 1.787 57.882 56.100 -0.009 0.000 0.967 141 R CB -0.355 29.951 30.300 0.010 0.000 0.861 141 R HN 0.614 nan 8.270 nan 0.000 0.442 142 E N -0.636 119.524 120.200 -0.067 0.000 2.478 142 E HA -0.105 4.245 4.350 -0.000 0.000 0.198 142 E C 0.327 176.676 176.600 -0.418 0.000 1.046 142 E CA 0.680 56.972 56.400 -0.179 0.000 0.870 142 E CB 0.166 29.782 29.700 -0.141 0.000 0.818 142 E HN 0.501 nan 8.360 nan 0.000 0.527 143 H N -1.174 117.724 119.070 -0.287 0.000 2.662 143 H HA 0.394 4.950 4.556 -0.000 0.000 0.268 143 H C -0.402 174.774 175.328 -0.253 0.000 1.152 143 H CA -0.092 55.778 56.048 -0.296 0.000 1.072 143 H CB 0.950 30.456 29.762 -0.428 0.000 1.660 143 H HN 0.041 nan 8.280 nan 0.000 0.584 144 A N -0.781 121.957 122.820 -0.137 0.000 2.294 144 A HA 0.315 4.635 4.320 -0.000 0.000 0.330 144 A C 0.190 177.684 177.584 -0.150 0.000 1.133 144 A CA -0.549 51.383 52.037 -0.174 0.000 0.836 144 A CB 0.630 19.586 19.000 -0.074 0.000 1.190 144 A HN 0.572 nan 8.150 nan 0.000 0.492 145 H N 0.313 119.384 119.070 0.003 0.000 2.462 145 H HA 0.258 4.814 4.556 -0.000 0.000 0.292 145 H C 1.093 176.427 175.328 0.011 0.000 1.049 145 H CA 1.003 57.052 56.048 0.002 0.000 1.334 145 H CB 0.362 30.134 29.762 0.016 0.000 1.404 145 H HN 0.767 nan 8.280 nan 0.000 0.544 146 G N -0.426 108.448 108.800 0.123 0.000 2.673 146 G HA2 0.523 4.483 3.960 -0.000 0.000 0.292 146 G HA3 0.523 4.483 3.960 -0.000 0.000 0.292 146 G C -1.599 173.345 174.900 0.073 0.000 1.450 146 G CA -0.777 44.380 45.100 0.095 0.000 0.837 146 G HN 0.058 nan 8.290 nan 0.000 0.505 147 I N 1.287 121.893 120.570 0.061 0.000 2.465 147 I HA 0.369 4.539 4.170 -0.000 0.000 0.291 147 I C 0.794 176.951 176.117 0.066 0.000 1.014 147 I CA -0.899 60.433 61.300 0.052 0.000 1.093 147 I CB 2.473 40.492 38.000 0.032 0.000 1.267 147 I HN 0.648 nan 8.210 nan 0.000 0.431 148 T N 1.807 116.406 114.554 0.075 0.000 2.898 148 T HA 0.280 4.630 4.350 -0.000 0.000 0.301 148 T C 0.999 175.734 174.700 0.058 0.000 1.049 148 T CA -0.374 61.776 62.100 0.083 0.000 1.095 148 T CB 1.228 70.155 68.868 0.098 0.000 0.976 148 T HN 0.596 nan 8.240 nan 0.000 0.539 149 R N 1.148 121.682 120.500 0.056 0.000 2.093 149 R HA 0.195 4.535 4.340 -0.000 0.000 0.224 149 R C 1.372 177.696 176.300 0.041 0.000 1.101 149 R CA 0.778 56.904 56.100 0.043 0.000 0.979 149 R CB -0.351 29.973 30.300 0.039 0.000 0.877 149 R HN 0.810 nan 8.270 nan 0.000 0.441 150 A N 1.401 124.250 122.820 0.048 0.000 2.304 150 A HA 0.187 4.507 4.320 -0.000 0.000 0.271 150 A C -0.217 177.391 177.584 0.040 0.000 1.091 150 A CA -0.351 51.712 52.037 0.043 0.000 0.812 150 A CB 0.518 19.548 19.000 0.049 0.000 1.056 150 A HN 0.163 nan 8.150 nan 0.000 0.489 151 Q N -0.010 119.810 119.800 0.032 0.000 2.256 151 Q HA 0.455 4.795 4.340 -0.000 0.000 0.232 151 Q C 0.721 176.738 176.000 0.028 0.000 0.965 151 Q CA -0.197 55.622 55.803 0.027 0.000 0.908 151 Q CB 0.887 29.637 28.738 0.021 0.000 1.209 151 Q HN 0.918 nan 8.270 nan 0.000 0.489 152 G N -0.525 108.289 108.800 0.023 0.000 2.321 152 G HA2 0.274 4.234 3.960 -0.000 0.000 0.237 152 G HA3 0.274 4.234 3.960 -0.000 0.000 0.237 152 G C 0.823 175.735 174.900 0.021 0.000 1.282 152 G CA 0.255 45.369 45.100 0.023 0.000 0.886 152 G HN 0.866 nan 8.290 nan 0.000 0.528 153 G N 1.251 110.066 108.800 0.025 0.000 2.155 153 G HA2 -0.255 3.705 3.960 -0.000 0.000 0.257 153 G HA3 -0.255 3.705 3.960 -0.000 0.000 0.257 153 G C 0.450 175.362 174.900 0.020 0.000 0.983 153 G CA 0.708 45.820 45.100 0.020 0.000 0.676 153 G HN 0.792 nan 8.290 nan 0.000 0.528 154 E N -1.068 119.147 120.200 0.025 0.000 3.191 154 E HA 0.446 4.796 4.350 -0.000 0.000 0.192 154 E C 1.262 177.881 176.600 0.031 0.000 0.972 154 E CA 0.178 56.593 56.400 0.024 0.000 1.266 154 E CB 0.541 30.253 29.700 0.021 0.000 1.076 154 E HN 1.296 nan 8.360 nan 0.000 0.462 155 G N 0.959 109.782 108.800 0.038 0.000 2.163 155 G HA2 -0.328 3.632 3.960 -0.000 0.000 0.213 155 G HA3 -0.328 3.632 3.960 -0.000 0.000 0.213 155 G C 1.038 175.980 174.900 0.069 0.000 0.991 155 G CA 0.140 45.268 45.100 0.047 0.000 0.653 155 G HN 0.395 nan 8.290 nan 0.000 0.518 156 A N 0.374 123.235 122.820 0.069 0.000 1.902 156 A HA 0.385 4.705 4.320 -0.000 0.000 0.217 156 A C 2.801 180.476 177.584 0.152 0.000 1.181 156 A CA 2.744 54.836 52.037 0.092 0.000 0.623 156 A CB -0.796 18.240 19.000 0.061 0.000 0.818 156 A HN 1.777 nan 8.150 nan 0.000 0.443 157 A N -0.233 122.674 122.820 0.145 0.000 1.930 157 A HA -0.103 4.217 4.320 -0.000 0.000 0.217 157 A C 2.156 179.903 177.584 0.272 0.000 1.175 157 A CA 2.029 54.218 52.037 0.253 0.000 0.627 157 A CB -0.435 18.603 19.000 0.064 0.000 0.815 157 A HN 0.479 nan 8.150 nan 0.000 0.443 158 R N 0.570 121.158 120.500 0.147 0.000 2.083 158 R HA -0.180 4.160 4.340 -0.000 0.000 0.237 158 R C 2.020 178.408 176.300 0.146 0.000 1.137 158 R CA 2.313 58.486 56.100 0.122 0.000 0.951 158 R CB -0.728 29.616 30.300 0.072 0.000 0.851 158 R HN 0.679 nan 8.270 nan 0.000 0.434 159 E N -1.100 119.190 120.200 0.151 0.000 2.058 159 E HA -0.232 4.117 4.350 -0.000 0.000 0.194 159 E C 1.770 178.480 176.600 0.184 0.000 0.997 159 E CA 1.461 57.947 56.400 0.142 0.000 0.801 159 E CB -0.343 29.435 29.700 0.129 0.000 0.746 159 E HN 0.415 nan 8.360 nan 0.000 0.450 160 F N 1.017 121.018 119.950 0.085 0.000 2.126 160 F HA -0.258 4.269 4.527 -0.000 0.000 0.299 160 F C 2.274 178.125 175.800 0.085 0.000 1.096 160 F CA 1.594 59.644 58.000 0.082 0.000 1.255 160 F CB -0.518 38.548 39.000 0.111 0.000 0.997 160 F HN 0.176 nan 8.300 nan 0.000 0.479 161 C N 0.771 120.180 119.300 0.182 0.000 2.432 161 C HA -0.172 4.288 4.460 -0.000 0.000 0.277 161 C C 2.684 177.662 174.990 -0.021 0.000 1.249 161 C CA 1.379 60.436 59.018 0.064 0.000 1.725 161 C CB -1.205 26.628 27.740 0.155 0.000 2.028 161 C HN 0.514 nan 8.230 nan 0.000 0.477 162 E N 0.290 120.500 120.200 0.018 0.000 2.150 162 E HA -0.157 4.193 4.350 -0.000 0.000 0.193 162 E C 2.182 178.761 176.600 -0.037 0.000 0.985 162 E CA 0.564 56.960 56.400 -0.007 0.000 0.814 162 E CB -0.330 29.388 29.700 0.031 0.000 0.752 162 E HN 0.523 nan 8.360 nan 0.000 0.466 163 L N 1.315 122.510 121.223 -0.047 0.000 2.012 163 L HA -0.193 4.147 4.340 -0.000 0.000 0.210 163 L C 2.179 178.978 176.870 -0.118 0.000 1.073 163 L CA 1.645 56.442 54.840 -0.072 0.000 0.748 163 L CB -0.462 41.553 42.059 -0.072 0.000 0.891 163 L HN 0.160 nan 8.230 nan 0.000 0.431 164 I N -0.491 119.963 120.570 -0.194 0.000 2.202 164 I HA -0.342 3.828 4.170 -0.000 0.000 0.242 164 I C 2.607 178.658 176.117 -0.110 0.000 1.091 164 I CA 0.862 62.050 61.300 -0.186 0.000 1.368 164 I CB -0.247 37.594 38.000 -0.265 0.000 1.058 164 I HN 0.242 nan 8.210 nan 0.000 0.410 165 L N 0.594 121.762 121.223 -0.092 0.000 1.989 165 L HA -0.256 4.084 4.340 -0.000 0.000 0.211 165 L C 2.914 179.744 176.870 -0.067 0.000 1.071 165 L CA 2.067 56.864 54.840 -0.072 0.000 0.749 165 L CB -0.726 41.288 42.059 -0.074 0.000 0.890 165 L HN 0.385 nan 8.230 nan 0.000 0.431 166 S N -0.036 115.627 115.700 -0.063 0.000 2.368 166 S HA -0.207 4.263 4.470 -0.000 0.000 0.225 166 S C 2.165 176.741 174.600 -0.040 0.000 1.030 166 S CA 0.920 59.092 58.200 -0.046 0.000 0.999 166 S CB -0.669 62.513 63.200 -0.029 0.000 0.844 166 S HN 0.371 nan 8.310 nan 0.000 0.459 167 A N 1.556 124.347 122.820 -0.049 0.000 1.940 167 A HA -0.109 4.211 4.320 -0.000 0.000 0.219 167 A C 2.208 179.768 177.584 -0.039 0.000 1.176 167 A CA 1.528 53.538 52.037 -0.045 0.000 0.631 167 A CB -0.663 18.303 19.000 -0.058 0.000 0.814 167 A HN 0.716 nan 8.150 nan 0.000 0.446 168 Q N -1.799 117.975 119.800 -0.044 0.000 2.320 168 Q HA 0.297 4.637 4.340 -0.000 0.000 0.201 168 Q C 1.054 177.036 176.000 -0.030 0.000 0.910 168 Q CA 0.281 56.063 55.803 -0.036 0.000 0.946 168 Q CB 0.268 28.983 28.738 -0.038 0.000 1.062 168 Q HN 0.854 nan 8.270 nan 0.000 0.503 169 G N 1.598 110.379 108.800 -0.031 0.000 2.162 169 G HA2 -0.273 3.687 3.960 -0.000 0.000 0.260 169 G HA3 -0.273 3.687 3.960 -0.000 0.000 0.260 169 G C 0.613 175.494 174.900 -0.031 0.000 0.976 169 G CA 0.477 45.561 45.100 -0.026 0.000 0.655 169 G HN 0.340 nan 8.290 nan 0.000 0.533 170 N N -0.317 118.358 118.700 -0.041 0.000 2.336 170 N HA 0.155 4.895 4.740 -0.000 0.000 0.189 170 N C 1.938 177.402 175.510 -0.076 0.000 1.113 170 N CA 0.609 53.632 53.050 -0.046 0.000 0.858 170 N CB 0.169 38.633 38.487 -0.038 0.000 0.970 170 N HN 0.439 nan 8.380 nan 0.000 0.471 171 L N 1.770 122.932 121.223 -0.101 0.000 2.027 171 L HA -0.048 4.292 4.340 -0.000 0.000 0.206 171 L C 1.917 178.642 176.870 -0.242 0.000 1.074 171 L CA 1.744 56.461 54.840 -0.206 0.000 0.745 171 L CB -0.401 41.544 42.059 -0.189 0.000 0.898 171 L HN 0.062 nan 8.230 nan 0.000 0.433 172 E N -0.359 119.790 120.200 -0.085 0.000 2.085 172 E HA -0.264 4.086 4.350 -0.000 0.000 0.194 172 E C 2.098 178.712 176.600 0.025 0.000 0.994 172 E CA 1.307 57.714 56.400 0.011 0.000 0.801 172 E CB -0.322 29.398 29.700 0.033 0.000 0.743 172 E HN 0.649 nan 8.360 nan 0.000 0.453 173 A N 1.424 124.240 122.820 -0.008 0.000 1.930 173 A HA -0.030 4.290 4.320 -0.000 0.000 0.217 173 A C 2.385 179.974 177.584 0.007 0.000 1.175 173 A CA 1.487 53.525 52.037 0.002 0.000 0.627 173 A CB -0.447 18.546 19.000 -0.011 0.000 0.815 173 A HN 0.281 nan 8.150 nan 0.000 0.443 174 A N -0.824 121.984 122.820 -0.021 0.000 1.930 174 A HA -0.168 4.152 4.320 -0.000 0.000 0.217 174 A C 1.899 179.580 177.584 0.162 0.000 1.175 174 A CA 1.631 53.681 52.037 0.021 0.000 0.627 174 A CB -0.927 18.055 19.000 -0.031 0.000 0.815 174 A HN 0.756 nan 8.150 nan 0.000 0.443 175 H N -0.120 119.028 119.070 0.129 0.000 2.423 175 H HA -0.093 4.463 4.556 0.000 0.000 0.297 175 H C 2.688 178.107 175.328 0.151 0.000 1.075 175 H CA 1.064 57.219 56.048 0.179 0.000 1.342 175 H CB 0.139 29.962 29.762 0.101 0.000 1.395 175 H HN 0.717 nan 8.280 nan 0.000 0.530 176 S N 0.588 116.396 115.700 0.181 0.000 2.383 176 S HA -0.164 4.306 4.470 -0.000 0.000 0.229 176 S C 2.240 176.844 174.600 0.007 0.000 1.030 176 S CA 1.282 59.531 58.200 0.082 0.000 1.002 176 S CB -0.932 62.290 63.200 0.037 0.000 0.829 176 S HN 0.170 nan 8.310 nan 0.000 0.467 177 V N 0.178 120.040 119.914 -0.087 0.000 2.527 177 V HA -0.199 3.921 4.120 -0.000 0.000 0.255 177 V C 1.623 177.463 176.094 -0.425 0.000 1.081 177 V CA 1.884 63.982 62.300 -0.337 0.000 1.092 177 V CB -1.160 30.299 31.823 -0.607 0.000 0.673 177 V HN 0.697 nan 8.190 nan 0.000 0.470 178 Y N -2.216 118.108 120.300 0.040 0.000 2.584 178 Y HA 0.439 4.989 4.550 0.000 0.000 0.254 178 Y C 1.431 177.337 175.900 0.011 0.000 1.177 178 Y CA -0.109 58.006 58.100 0.024 0.000 1.216 178 Y CB 0.294 38.770 38.460 0.027 0.000 1.172 178 Y HN 0.091 nan 8.280 nan 0.000 0.529 179 L N -0.366 120.921 121.223 0.108 0.000 2.717 179 L HA 0.128 4.468 4.340 -0.000 0.000 0.239 179 L C 1.253 178.144 176.870 0.035 0.000 1.086 179 L CA 0.050 54.931 54.840 0.068 0.000 0.897 179 L CB 0.348 42.445 42.059 0.064 0.000 1.214 179 L HN 0.207 nan 8.230 nan 0.000 0.508 180 E N 0.000 120.210 120.200 0.017 0.000 2.725 180 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 180 E CA 0.000 56.402 56.400 0.003 0.000 0.976 180 E CB 0.000 29.692 29.700 -0.014 0.000 0.812 180 E HN 0.000 nan 8.360 nan 0.000 0.440