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 3cue_1_E DATA FIRST_RESID 6 DATA SEQUENCE QSRSLKAMGE EIWKNKTEKI NTELFTLTYG SIVAQLCQDY ERDFNKVNDH DATA SEQUENCE LYSMGYNIGC RLIEDFLART ALPRCENLVK TSEVLSKCAF KIFLNITPNI DATA SEQUENCE TNWSHNKDTF SLILDENPLA DFVELPMDAM KSLWYSNILC GVLKGSLEMV DATA SEQUENCE QLDCDVWFVS DILRGDSQTE IKVKLNRILK DEIPIGED 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 6 Q HA 0.000 nan 4.340 nan 0.000 0.214 6 Q C 0.000 175.999 176.000 -0.002 0.000 1.003 6 Q CA 0.000 55.801 55.803 -0.002 0.000 1.022 6 Q CB 0.000 28.736 28.738 -0.003 0.000 1.108 7 S N 0.574 116.272 115.700 -0.003 0.000 2.400 7 S HA -0.123 4.348 4.470 0.000 0.000 0.234 7 S C 0.675 175.273 174.600 -0.004 0.000 1.049 7 S CA 1.419 59.617 58.200 -0.003 0.000 1.039 7 S CB 0.109 63.307 63.200 -0.004 0.000 0.856 7 S HN 0.434 nan 8.310 nan 0.000 0.465 8 R N 1.210 121.708 120.500 -0.003 0.000 2.639 8 R HA 0.296 4.636 4.340 0.000 0.000 0.273 8 R C -0.526 175.773 176.300 -0.001 0.000 1.732 8 R CA -0.123 55.974 56.100 -0.004 0.000 1.586 8 R CB 1.245 31.541 30.300 -0.006 0.000 1.263 8 R HN 0.221 nan 8.270 nan 0.000 0.615 9 S N 1.002 116.702 115.700 -0.000 0.000 2.560 9 S HA -0.028 4.442 4.470 0.000 0.000 0.276 9 S C 1.391 175.993 174.600 0.004 0.000 1.350 9 S CA -0.438 57.763 58.200 0.001 0.000 1.024 9 S CB 0.541 63.741 63.200 0.000 0.000 0.864 9 S HN 0.489 nan 8.310 nan 0.000 0.536 10 L N 3.717 124.944 121.223 0.008 0.000 2.027 10 L HA 0.042 4.382 4.340 0.000 0.000 0.206 10 L C 2.463 179.341 176.870 0.012 0.000 1.074 10 L CA 2.062 56.910 54.840 0.014 0.000 0.745 10 L CB -1.015 41.056 42.059 0.019 0.000 0.898 10 L HN 0.876 nan 8.230 nan 0.000 0.433 11 K N -0.942 119.462 120.400 0.007 0.000 2.026 11 K HA -0.171 4.149 4.320 0.000 0.000 0.208 11 K C 1.991 178.593 176.600 0.003 0.000 1.048 11 K CA 1.389 57.678 56.287 0.004 0.000 0.929 11 K CB -0.184 32.315 32.500 -0.003 0.000 0.713 11 K HN 0.339 nan 8.250 nan 0.000 0.439 12 A N 1.259 124.080 122.820 0.002 0.000 1.933 12 A HA -0.195 4.125 4.320 0.000 0.000 0.218 12 A C 2.125 179.711 177.584 0.003 0.000 1.175 12 A CA 1.728 53.767 52.037 0.002 0.000 0.628 12 A CB -0.511 18.490 19.000 0.001 0.000 0.814 12 A HN 0.531 nan 8.150 nan 0.000 0.444 13 M N -0.482 119.118 119.600 -0.001 0.000 2.156 13 M HA -0.053 4.427 4.480 0.000 0.000 0.264 13 M C 2.090 178.383 176.300 -0.012 0.000 1.067 13 M CA 1.684 56.977 55.300 -0.011 0.000 1.131 13 M CB -0.401 32.189 32.600 -0.017 0.000 1.368 13 M HN 0.413 nan 8.290 nan 0.000 0.416 14 G N 0.192 108.992 108.800 -0.000 0.000 2.446 14 G HA2 -0.230 3.730 3.960 0.000 0.000 0.217 14 G HA3 -0.230 3.730 3.960 0.000 0.000 0.217 14 G C 1.236 176.158 174.900 0.037 0.000 1.168 14 G CA 1.062 46.167 45.100 0.008 0.000 0.771 14 G HN 0.594 nan 8.290 nan 0.000 0.551 15 E N -0.070 120.150 120.200 0.034 0.000 2.072 15 E HA -0.090 4.260 4.350 0.000 0.000 0.190 15 E C 2.372 179.028 176.600 0.093 0.000 0.982 15 E CA 0.712 57.148 56.400 0.059 0.000 0.803 15 E CB -0.113 29.599 29.700 0.020 0.000 0.755 15 E HN 0.344 nan 8.360 nan 0.000 0.453 16 E N 1.288 121.517 120.200 0.048 0.000 2.118 16 E HA -0.198 4.152 4.350 0.000 0.000 0.195 16 E C 1.998 178.621 176.600 0.038 0.000 0.992 16 E CA 0.834 57.257 56.400 0.039 0.000 0.804 16 E CB 0.024 29.730 29.700 0.010 0.000 0.741 16 E HN 0.189 nan 8.360 nan 0.000 0.458 17 I N -0.308 120.275 120.570 0.023 0.000 2.179 17 I HA -0.239 3.931 4.170 0.000 0.000 0.242 17 I C 2.328 178.458 176.117 0.021 0.000 1.088 17 I CA 0.888 62.179 61.300 -0.016 0.000 1.357 17 I CB -1.375 36.577 38.000 -0.080 0.000 1.051 17 I HN 0.275 nan 8.210 nan 0.000 0.409 18 W N 2.400 123.653 121.300 -0.079 0.000 2.355 18 W HA -0.216 4.444 4.660 0.000 0.000 0.309 18 W C 2.588 179.082 176.519 -0.043 0.000 1.206 18 W CA 1.823 59.131 57.345 -0.062 0.000 1.284 18 W CB 0.015 29.446 29.460 -0.048 0.000 1.145 18 W HN -0.023 nan 8.180 nan 0.000 0.502 19 K N -0.302 120.273 120.400 0.293 0.000 1.986 19 K HA -0.112 4.208 4.320 0.000 0.000 0.215 19 K C 1.648 178.248 176.600 0.000 0.000 1.033 19 K CA 1.371 57.765 56.287 0.178 0.000 0.962 19 K CB -1.003 31.628 32.500 0.218 0.000 0.755 19 K HN 0.013 nan 8.250 nan 0.000 0.444 20 N N 1.349 120.057 118.700 0.013 0.000 2.348 20 N HA -0.136 4.604 4.740 0.000 0.000 0.185 20 N C 0.260 175.736 175.510 -0.056 0.000 1.019 20 N CA 1.056 54.094 53.050 -0.020 0.000 0.880 20 N CB 0.036 38.518 38.487 -0.008 0.000 0.965 20 N HN 0.205 nan 8.380 nan 0.000 0.437 21 K N 0.005 120.356 120.400 -0.081 0.000 2.579 21 K HA 0.196 4.517 4.320 0.000 0.000 0.257 21 K C -1.788 174.728 176.600 -0.139 0.000 0.950 21 K CA -0.234 55.991 56.287 -0.103 0.000 0.862 21 K CB 1.071 33.527 32.500 -0.073 0.000 1.317 21 K HN 0.145 nan 8.250 nan 0.000 0.436 22 T N 0.382 114.839 114.554 -0.161 0.000 3.162 22 T HA 0.076 4.426 4.350 0.000 0.000 0.377 22 T C -1.524 173.067 174.700 -0.182 0.000 1.774 22 T CA -1.081 60.919 62.100 -0.166 0.000 1.038 22 T CB 0.580 69.318 68.868 -0.216 0.000 1.819 22 T HN 0.353 nan 8.240 nan 0.000 0.507 23 E N 1.448 121.576 120.200 -0.119 0.000 2.266 23 E HA 0.678 5.028 4.350 0.000 0.000 0.277 23 E C -0.117 176.414 176.600 -0.115 0.000 1.018 23 E CA -0.609 55.727 56.400 -0.106 0.000 0.840 23 E CB 1.747 31.416 29.700 -0.052 0.000 1.082 23 E HN 0.637 nan 8.360 nan 0.000 0.395 24 K N 1.068 121.393 120.400 -0.125 0.000 2.331 24 K HA 0.683 5.003 4.320 0.000 0.000 0.238 24 K C -0.546 176.033 176.600 -0.034 0.000 1.058 24 K CA -0.881 55.346 56.287 -0.100 0.000 0.871 24 K CB 1.636 34.028 32.500 -0.181 0.000 1.292 24 K HN 0.188 nan 8.250 nan 0.000 0.470 25 I N 0.093 120.664 120.570 0.002 0.000 3.102 25 I HA 0.138 4.309 4.170 0.000 0.000 0.310 25 I C -0.980 175.168 176.117 0.051 0.000 1.246 25 I CA -0.794 60.526 61.300 0.034 0.000 0.979 25 I CB 2.235 40.274 38.000 0.066 0.000 1.267 25 I HN 0.608 nan 8.210 nan 0.000 0.451 26 N N 1.027 119.762 118.700 0.058 0.000 2.454 26 N HA 0.003 4.743 4.740 0.000 0.000 0.260 26 N C 0.748 176.313 175.510 0.091 0.000 1.218 26 N CA 0.356 53.444 53.050 0.063 0.000 0.904 26 N CB 0.739 39.255 38.487 0.048 0.000 1.065 26 N HN 0.628 nan 8.380 nan 0.000 0.462 27 T N 2.421 117.026 114.554 0.085 0.000 2.720 27 T HA -0.132 4.218 4.350 0.000 0.000 0.268 27 T C 1.252 176.026 174.700 0.123 0.000 1.037 27 T CA 1.060 63.218 62.100 0.098 0.000 1.144 27 T CB -0.089 68.824 68.868 0.075 0.000 0.864 27 T HN 0.552 nan 8.240 nan 0.000 0.444 28 E N 0.842 121.082 120.200 0.067 0.000 2.110 28 E HA -0.087 4.263 4.350 0.000 0.000 0.193 28 E C 2.192 178.840 176.600 0.079 0.000 0.988 28 E CA 0.631 57.051 56.400 0.034 0.000 0.804 28 E CB -0.517 29.168 29.700 -0.025 0.000 0.745 28 E HN 0.345 nan 8.360 nan 0.000 0.458 29 L N 0.164 121.445 121.223 0.096 0.000 2.042 29 L HA -0.149 4.192 4.340 0.000 0.000 0.210 29 L C 2.265 179.219 176.870 0.141 0.000 1.076 29 L CA 1.458 56.356 54.840 0.097 0.000 0.749 29 L CB -0.515 41.599 42.059 0.091 0.000 0.893 29 L HN 0.054 nan 8.230 nan 0.000 0.432 30 F N -0.629 119.355 119.950 0.057 0.000 2.186 30 F HA -0.187 4.340 4.527 0.000 0.000 0.299 30 F C 2.221 178.101 175.800 0.134 0.000 1.090 30 F CA 1.770 59.816 58.000 0.077 0.000 1.307 30 F CB -0.321 38.710 39.000 0.052 0.000 1.019 30 F HN 0.030 nan 8.300 nan 0.000 0.489 31 T N 1.572 116.364 114.554 0.398 0.000 2.684 31 T HA -0.194 4.157 4.350 0.000 0.000 0.267 31 T C 2.043 176.933 174.700 0.316 0.000 1.036 31 T CA 1.896 64.246 62.100 0.415 0.000 1.148 31 T CB -0.489 68.559 68.868 0.300 0.000 0.863 31 T HN 0.241 nan 8.240 nan 0.000 0.436 32 L N 0.775 122.099 121.223 0.170 0.000 2.109 32 L HA -0.066 4.274 4.340 0.000 0.000 0.207 32 L C 2.894 179.795 176.870 0.053 0.000 1.086 32 L CA 1.131 56.040 54.840 0.114 0.000 0.760 32 L CB -1.154 40.938 42.059 0.056 0.000 0.910 32 L HN 0.288 nan 8.230 nan 0.000 0.437 33 T N -1.372 113.171 114.554 -0.018 0.000 2.788 33 T HA -0.244 4.106 4.350 0.000 0.000 0.268 33 T C 1.725 176.357 174.700 -0.113 0.000 1.044 33 T CA 1.293 63.332 62.100 -0.102 0.000 1.139 33 T CB -0.401 68.351 68.868 -0.195 0.000 0.867 33 T HN 0.257 nan 8.240 nan 0.000 0.454 34 Y N 2.197 122.339 120.300 -0.265 0.000 2.263 34 Y HA 0.118 4.668 4.550 0.000 0.000 0.292 34 Y C 2.517 178.372 175.900 -0.074 0.000 1.130 34 Y CA 0.726 58.700 58.100 -0.210 0.000 1.179 34 Y CB -0.872 37.532 38.460 -0.095 0.000 0.998 34 Y HN 0.180 nan 8.280 nan 0.000 0.532 35 G N -1.278 107.575 108.800 0.089 0.000 2.442 35 G HA2 -0.308 3.652 3.960 0.000 0.000 0.219 35 G HA3 -0.308 3.652 3.960 0.000 0.000 0.219 35 G C 1.956 176.810 174.900 -0.077 0.000 1.141 35 G CA 1.087 46.231 45.100 0.073 0.000 0.763 35 G HN 0.450 nan 8.290 nan 0.000 0.554 36 S N 0.199 115.852 115.700 -0.078 0.000 2.368 36 S HA -0.055 4.416 4.470 0.000 0.000 0.225 36 S C 2.410 176.903 174.600 -0.178 0.000 1.030 36 S CA 1.133 59.274 58.200 -0.099 0.000 0.999 36 S CB -0.263 62.892 63.200 -0.076 0.000 0.844 36 S HN 0.384 nan 8.310 nan 0.000 0.459 37 I N 0.788 121.207 120.570 -0.252 0.000 2.315 37 I HA -0.075 4.095 4.170 0.000 0.000 0.248 37 I C 2.251 178.103 176.117 -0.442 0.000 1.117 37 I CA 0.672 61.777 61.300 -0.324 0.000 1.404 37 I CB -0.381 37.425 38.000 -0.323 0.000 1.071 37 I HN 0.181 nan 8.210 nan 0.000 0.419 38 V N 1.075 120.621 119.914 -0.614 0.000 2.323 38 V HA -0.224 3.896 4.120 0.000 0.000 0.244 38 V C 2.719 178.616 176.094 -0.327 0.000 1.041 38 V CA 2.029 63.946 62.300 -0.638 0.000 1.025 38 V CB -0.764 30.449 31.823 -1.017 0.000 0.656 38 V HN 0.476 nan 8.190 nan 0.000 0.451 39 A N -0.812 121.878 122.820 -0.217 0.000 1.929 39 A HA -0.254 4.066 4.320 0.000 0.000 0.216 39 A C 2.142 179.654 177.584 -0.120 0.000 1.176 39 A CA 1.877 53.850 52.037 -0.107 0.000 0.628 39 A CB -0.483 18.490 19.000 -0.045 0.000 0.816 39 A HN 0.543 nan 8.150 nan 0.000 0.444 40 Q N -0.031 119.675 119.800 -0.156 0.000 2.096 40 Q HA -0.096 4.244 4.340 0.000 0.000 0.204 40 Q C 1.848 177.727 176.000 -0.203 0.000 0.982 40 Q CA 1.663 57.375 55.803 -0.152 0.000 0.850 40 Q CB -0.401 28.243 28.738 -0.156 0.000 0.901 40 Q HN 0.688 nan 8.270 nan 0.000 0.422 41 L N -1.001 120.063 121.223 -0.266 0.000 2.093 41 L HA -0.191 4.149 4.340 0.000 0.000 0.208 41 L C 2.477 179.164 176.870 -0.305 0.000 1.085 41 L CA 0.717 55.321 54.840 -0.393 0.000 0.755 41 L CB -0.595 41.243 42.059 -0.368 0.000 0.904 41 L HN 0.378 nan 8.230 nan 0.000 0.435 42 C N -0.389 118.828 119.300 -0.137 0.000 2.413 42 C HA -0.141 4.319 4.460 0.000 0.000 0.277 42 C C 2.902 177.864 174.990 -0.047 0.000 1.265 42 C CA 0.462 59.463 59.018 -0.029 0.000 1.752 42 C CB -0.679 27.094 27.740 0.054 0.000 1.998 42 C HN 0.545 nan 8.230 nan 0.000 0.489 43 Q N 0.931 120.688 119.800 -0.073 0.000 2.049 43 Q HA -0.106 4.234 4.340 0.000 0.000 0.198 43 Q C 1.669 177.633 176.000 -0.061 0.000 0.971 43 Q CA 1.631 57.402 55.803 -0.055 0.000 0.833 43 Q CB -0.743 27.963 28.738 -0.054 0.000 0.896 43 Q HN 0.624 nan 8.270 nan 0.000 0.434 44 D N -0.601 119.719 120.400 -0.132 0.000 2.144 44 D HA -0.141 4.499 4.640 0.000 0.000 0.199 44 D C 0.506 176.842 176.300 0.059 0.000 0.984 44 D CA 0.969 54.896 54.000 -0.121 0.000 0.834 44 D CB -0.100 40.534 40.800 -0.277 0.000 0.955 44 D HN 0.259 nan 8.370 nan 0.000 0.465 45 Y N 0.748 121.028 120.300 -0.033 0.000 2.746 45 Y HA 0.257 4.807 4.550 0.000 0.000 0.312 45 Y C -0.096 175.741 175.900 -0.105 0.000 1.117 45 Y CA -1.254 56.810 58.100 -0.060 0.000 1.324 45 Y CB -1.309 37.121 38.460 -0.050 0.000 1.173 45 Y HN -0.088 nan 8.280 nan 0.000 0.529 46 E N 1.209 121.438 120.200 0.049 0.000 1.906 46 E HA -0.311 4.039 4.350 0.000 0.000 0.168 46 E C 0.304 176.836 176.600 -0.113 0.000 1.352 46 E CA 0.365 56.749 56.400 -0.028 0.000 0.615 46 E CB -0.583 29.103 29.700 -0.023 0.000 1.036 46 E HN 0.255 nan 8.360 nan 0.000 0.294 47 R N -0.639 119.760 120.500 -0.168 0.000 3.951 47 R HA -0.190 4.150 4.340 0.000 0.000 0.352 47 R C -0.359 175.425 176.300 -0.860 0.000 1.178 47 R CA 1.171 57.002 56.100 -0.450 0.000 0.949 47 R CB -1.582 28.528 30.300 -0.317 0.000 1.452 47 R HN 0.515 nan 8.270 nan 0.000 0.540 48 D N 0.440 120.564 120.400 -0.460 0.000 2.767 48 D HA 0.108 4.748 4.640 0.000 0.000 0.241 48 D C 1.347 177.497 176.300 -0.250 0.000 1.187 48 D CA -0.360 53.401 54.000 -0.399 0.000 0.999 48 D CB -0.518 40.169 40.800 -0.187 0.000 1.042 48 D HN 0.137 nan 8.370 nan 0.000 0.510 49 F N 0.710 120.664 119.950 0.008 0.000 2.076 49 F HA -0.355 4.173 4.527 0.000 0.000 0.294 49 F C 2.391 178.185 175.800 -0.010 0.000 1.078 49 F CA 0.882 58.873 58.000 -0.016 0.000 1.247 49 F CB -0.561 38.394 39.000 -0.075 0.000 0.984 49 F HN 0.279 nan 8.300 nan 0.000 0.491 50 N N 0.754 119.521 118.700 0.112 0.000 2.166 50 N HA -0.159 4.581 4.740 0.000 0.000 0.186 50 N C 1.615 177.165 175.510 0.067 0.000 1.019 50 N CA 1.264 54.348 53.050 0.057 0.000 0.856 50 N CB -0.165 38.327 38.487 0.008 0.000 0.993 50 N HN 0.399 nan 8.380 nan 0.000 0.426 51 K N 0.096 120.512 120.400 0.027 0.000 2.097 51 K HA -0.043 4.277 4.320 0.000 0.000 0.206 51 K C 1.998 178.729 176.600 0.219 0.000 1.049 51 K CA 0.813 57.072 56.287 -0.046 0.000 0.933 51 K CB 0.084 32.385 32.500 -0.333 0.000 0.717 51 K HN 0.014 nan 8.250 nan 0.000 0.442 52 V N 2.302 122.442 119.914 0.377 0.000 2.307 52 V HA -0.247 3.873 4.120 0.000 0.000 0.245 52 V C 1.850 178.107 176.094 0.271 0.000 1.045 52 V CA 1.648 64.178 62.300 0.383 0.000 1.024 52 V CB -0.573 31.370 31.823 0.200 0.000 0.651 52 V HN 0.340 nan 8.190 nan 0.000 0.449 53 N N 0.664 119.496 118.700 0.222 0.000 2.104 53 N HA -0.191 4.549 4.740 0.000 0.000 0.190 53 N C 1.555 177.261 175.510 0.326 0.000 1.024 53 N CA 1.934 55.136 53.050 0.254 0.000 0.853 53 N CB -0.414 38.238 38.487 0.274 0.000 1.008 53 N HN 0.506 nan 8.380 nan 0.000 0.424 54 D N -0.070 120.490 120.400 0.267 0.000 2.117 54 D HA -0.151 4.489 4.640 0.000 0.000 0.197 54 D C 1.946 178.411 176.300 0.277 0.000 0.987 54 D CA 1.012 55.138 54.000 0.211 0.000 0.829 54 D CB -0.363 40.491 40.800 0.090 0.000 0.961 54 D HN 0.330 nan 8.370 nan 0.000 0.460 55 H N 0.490 119.672 119.070 0.186 0.000 2.353 55 H HA -0.005 4.551 4.556 0.000 0.000 0.300 55 H C 2.045 177.477 175.328 0.173 0.000 1.090 55 H CA 1.150 57.313 56.048 0.190 0.000 1.327 55 H CB -0.514 29.419 29.762 0.284 0.000 1.383 55 H HN 0.138 nan 8.280 nan 0.000 0.508 56 L N -1.030 120.328 121.223 0.225 0.000 2.027 56 L HA -0.206 4.134 4.340 0.000 0.000 0.206 56 L C 2.487 179.535 176.870 0.296 0.000 1.074 56 L CA 1.563 56.489 54.840 0.143 0.000 0.745 56 L CB -0.830 41.293 42.059 0.107 0.000 0.898 56 L HN 0.302 nan 8.230 nan 0.000 0.433 57 Y N 0.424 120.841 120.300 0.195 0.000 2.207 57 Y HA -0.294 4.256 4.550 0.000 0.000 0.287 57 Y C 2.743 178.777 175.900 0.224 0.000 1.156 57 Y CA 1.206 59.434 58.100 0.214 0.000 1.182 57 Y CB 0.229 38.825 38.460 0.226 0.000 0.979 57 Y HN 0.161 nan 8.280 nan 0.000 0.521 58 S N 0.434 116.367 115.700 0.388 0.000 2.383 58 S HA -0.191 4.279 4.470 0.000 0.000 0.227 58 S C 1.871 176.635 174.600 0.273 0.000 1.026 58 S CA 1.275 59.630 58.200 0.260 0.000 0.981 58 S CB -0.230 63.075 63.200 0.175 0.000 0.818 58 S HN 0.499 nan 8.310 nan 0.000 0.472 59 M N 1.008 120.781 119.600 0.287 0.000 2.175 59 M HA -0.056 4.424 4.480 0.000 0.000 0.264 59 M C 2.341 178.777 176.300 0.225 0.000 1.063 59 M CA 1.310 56.741 55.300 0.218 0.000 1.119 59 M CB -0.691 31.994 32.600 0.141 0.000 1.377 59 M HN 0.486 nan 8.290 nan 0.000 0.415 60 G N -1.119 107.840 108.800 0.264 0.000 2.442 60 G HA2 -0.291 3.669 3.960 0.000 0.000 0.219 60 G HA3 -0.291 3.669 3.960 0.000 0.000 0.219 60 G C 1.377 176.441 174.900 0.273 0.000 1.141 60 G CA 0.692 45.932 45.100 0.233 0.000 0.763 60 G HN 0.565 nan 8.290 nan 0.000 0.554 61 Y N 2.182 122.598 120.300 0.192 0.000 2.145 61 Y HA -0.226 4.324 4.550 0.000 0.000 0.286 61 Y C 2.764 178.730 175.900 0.110 0.000 1.145 61 Y CA 1.665 59.860 58.100 0.159 0.000 1.148 61 Y CB -0.032 38.531 38.460 0.173 0.000 0.981 61 Y HN 0.351 nan 8.280 nan 0.000 0.507 62 N N 1.182 120.118 118.700 0.393 0.000 2.188 62 N HA -0.191 4.549 4.740 0.000 0.000 0.184 62 N C 1.804 177.430 175.510 0.194 0.000 1.018 62 N CA 2.010 55.210 53.050 0.249 0.000 0.858 62 N CB -0.585 37.974 38.487 0.119 0.000 0.989 62 N HN 0.576 nan 8.380 nan 0.000 0.426 63 I N -1.629 119.039 120.570 0.163 0.000 2.353 63 I HA 0.076 4.246 4.170 0.000 0.000 0.248 63 I C 2.304 178.472 176.117 0.085 0.000 1.119 63 I CA 1.440 62.803 61.300 0.104 0.000 1.417 63 I CB -1.085 36.968 38.000 0.088 0.000 1.078 63 I HN 0.090 nan 8.210 nan 0.000 0.421 64 G N 0.970 109.835 108.800 0.107 0.000 2.442 64 G HA2 -0.206 3.754 3.960 0.000 0.000 0.219 64 G HA3 -0.206 3.754 3.960 0.000 0.000 0.219 64 G C 1.581 176.516 174.900 0.059 0.000 1.141 64 G CA 1.119 46.253 45.100 0.058 0.000 0.763 64 G HN 0.531 nan 8.290 nan 0.000 0.554 65 C N 0.276 119.644 119.300 0.113 0.000 2.440 65 C HA 0.093 4.553 4.460 0.000 0.000 0.278 65 C C 2.928 177.976 174.990 0.097 0.000 1.295 65 C CA 0.338 59.423 59.018 0.112 0.000 1.738 65 C CB -0.599 27.259 27.740 0.197 0.000 1.987 65 C HN 0.370 nan 8.230 nan 0.000 0.492 66 R N 0.761 121.316 120.500 0.092 0.000 2.073 66 R HA -0.016 4.325 4.340 0.000 0.000 0.229 66 R C 2.184 178.529 176.300 0.075 0.000 1.120 66 R CA 0.896 57.042 56.100 0.077 0.000 0.967 66 R CB -1.108 29.231 30.300 0.065 0.000 0.862 66 R HN 0.580 nan 8.270 nan 0.000 0.436 67 L N 0.884 122.140 121.223 0.055 0.000 2.109 67 L HA -0.091 4.250 4.340 0.000 0.000 0.207 67 L C 2.264 179.240 176.870 0.177 0.000 1.086 67 L CA 0.930 55.801 54.840 0.051 0.000 0.760 67 L CB -0.248 41.755 42.059 -0.093 0.000 0.910 67 L HN 0.005 nan 8.230 nan 0.000 0.437 68 I N 0.426 121.077 120.570 0.136 0.000 2.264 68 I HA -0.258 3.912 4.170 0.000 0.000 0.248 68 I C 2.363 178.601 176.117 0.202 0.000 1.111 68 I CA 1.547 62.938 61.300 0.152 0.000 1.382 68 I CB -0.499 37.539 38.000 0.064 0.000 1.060 68 I HN 0.333 nan 8.210 nan 0.000 0.418 69 E N 0.124 120.418 120.200 0.155 0.000 2.077 69 E HA -0.271 4.079 4.350 0.000 0.000 0.193 69 E C 1.851 178.554 176.600 0.171 0.000 0.989 69 E CA 1.736 58.222 56.400 0.143 0.000 0.800 69 E CB -0.354 29.409 29.700 0.104 0.000 0.746 69 E HN 0.631 nan 8.360 nan 0.000 0.452 70 D N -0.425 120.093 120.400 0.197 0.000 2.149 70 D HA -0.136 4.504 4.640 0.000 0.000 0.201 70 D C 1.765 178.219 176.300 0.256 0.000 0.972 70 D CA 0.470 54.592 54.000 0.204 0.000 0.835 70 D CB -0.123 40.805 40.800 0.212 0.000 0.966 70 D HN 0.035 nan 8.370 nan 0.000 0.476 71 F N 0.570 120.663 119.950 0.237 0.000 2.134 71 F HA -0.118 4.409 4.527 0.000 0.000 0.299 71 F C 1.808 177.661 175.800 0.088 0.000 1.097 71 F CA 1.034 59.151 58.000 0.195 0.000 1.264 71 F CB -0.149 39.012 39.000 0.267 0.000 1.001 71 F HN 0.009 nan 8.300 nan 0.000 0.479 72 L N -0.023 121.456 121.223 0.426 0.000 2.109 72 L HA -0.097 4.243 4.340 0.000 0.000 0.207 72 L C 2.717 179.645 176.870 0.096 0.000 1.086 72 L CA 1.612 56.614 54.840 0.271 0.000 0.760 72 L CB -1.993 40.197 42.059 0.218 0.000 0.910 72 L HN 0.302 nan 8.230 nan 0.000 0.437 73 A N -0.120 122.749 122.820 0.082 0.000 1.940 73 A HA -0.211 4.109 4.320 0.000 0.000 0.219 73 A C 2.417 179.991 177.584 -0.016 0.000 1.176 73 A CA 1.418 53.477 52.037 0.037 0.000 0.631 73 A CB -0.254 18.776 19.000 0.050 0.000 0.814 73 A HN 0.375 nan 8.150 nan 0.000 0.446 74 R N -1.099 119.356 120.500 -0.074 0.000 2.041 74 R HA -0.006 4.334 4.340 0.000 0.000 0.221 74 R C 2.531 178.724 176.300 -0.179 0.000 1.196 74 R CA 1.537 57.555 56.100 -0.137 0.000 0.969 74 R CB -0.986 29.197 30.300 -0.195 0.000 0.858 74 R HN 0.616 nan 8.270 nan 0.000 0.444 75 T N -0.638 113.723 114.554 -0.321 0.000 2.881 75 T HA -0.023 4.328 4.350 0.000 0.000 0.270 75 T C 1.258 175.905 174.700 -0.087 0.000 1.068 75 T CA 0.758 62.703 62.100 -0.258 0.000 1.131 75 T CB -0.269 68.353 68.868 -0.411 0.000 0.871 75 T HN 0.423 nan 8.240 nan 0.000 0.479 76 A N 0.744 123.543 122.820 -0.036 0.000 2.687 76 A HA -0.071 4.249 4.320 0.000 0.000 0.299 76 A C 0.285 177.895 177.584 0.044 0.000 1.497 76 A CA 0.646 52.693 52.037 0.017 0.000 0.751 76 A CB -2.605 16.394 19.000 -0.002 0.000 1.048 76 A HN 0.701 nan 8.150 nan 0.000 0.464 77 L N -0.852 120.427 121.223 0.094 0.000 2.379 77 L HA 0.580 4.921 4.340 0.000 0.000 0.269 77 L C -1.689 175.231 176.870 0.083 0.000 1.084 77 L CA -2.097 52.801 54.840 0.097 0.000 0.802 77 L CB 0.402 42.553 42.059 0.153 0.000 1.175 77 L HN 0.178 nan 8.230 nan 0.000 0.448 78 P HA 0.221 nan 4.420 nan 0.000 0.278 78 P C -0.764 176.559 177.300 0.038 0.000 1.258 78 P CA -0.789 62.336 63.100 0.042 0.000 0.811 78 P CB 0.486 32.203 31.700 0.028 0.000 1.063 79 R N 0.483 121.001 120.500 0.030 0.000 4.874 79 R HA 0.137 4.478 4.340 0.000 0.000 0.173 79 R C -0.115 176.189 176.300 0.008 0.000 2.034 79 R CA -0.352 55.761 56.100 0.021 0.000 1.630 79 R CB -1.917 28.394 30.300 0.020 0.000 1.372 79 R HN 0.482 nan 8.270 nan 0.000 0.843 80 C N 0.220 119.523 119.300 0.005 0.000 1.080 80 C HA -0.123 4.337 4.460 0.000 0.000 0.499 80 C C 0.979 175.960 174.990 -0.015 0.000 1.360 80 C CA -0.250 58.764 59.018 -0.008 0.000 1.836 80 C CB -0.406 27.326 27.740 -0.014 0.000 3.287 80 C HN 0.711 nan 8.230 nan 0.000 0.549 81 E N 1.634 121.822 120.200 -0.019 0.000 2.452 81 E HA 0.045 4.395 4.350 0.000 0.000 0.197 81 E C 0.594 177.176 176.600 -0.030 0.000 1.022 81 E CA 0.189 56.577 56.400 -0.020 0.000 0.890 81 E CB 0.126 29.816 29.700 -0.017 0.000 0.918 81 E HN 0.813 nan 8.360 nan 0.000 0.496 82 N N 0.817 119.490 118.700 -0.045 0.000 2.443 82 N HA 0.106 4.846 4.740 0.000 0.000 0.293 82 N C 0.450 175.917 175.510 -0.072 0.000 1.159 82 N CA -0.433 52.580 53.050 -0.063 0.000 0.904 82 N CB 2.093 40.529 38.487 -0.086 0.000 1.214 82 N HN -0.082 nan 8.380 nan 0.000 0.513 83 L N 1.457 122.632 121.223 -0.079 0.000 2.109 83 L HA -0.033 4.307 4.340 0.000 0.000 0.207 83 L C 2.016 178.777 176.870 -0.182 0.000 1.086 83 L CA 1.307 56.081 54.840 -0.110 0.000 0.760 83 L CB -0.306 41.718 42.059 -0.059 0.000 0.910 83 L HN 0.505 nan 8.230 nan 0.000 0.437 84 V N -0.180 119.662 119.914 -0.120 0.000 2.295 84 V HA -0.320 3.800 4.120 0.000 0.000 0.246 84 V C 2.770 178.831 176.094 -0.055 0.000 1.049 84 V CA 2.198 64.461 62.300 -0.062 0.000 1.024 84 V CB -0.272 31.409 31.823 -0.237 0.000 0.648 84 V HN 0.611 nan 8.190 nan 0.000 0.447 85 K N -0.137 120.220 120.400 -0.072 0.000 2.097 85 K HA -0.149 4.171 4.320 0.000 0.000 0.206 85 K C 1.995 178.564 176.600 -0.052 0.000 1.049 85 K CA 2.424 58.683 56.287 -0.047 0.000 0.933 85 K CB -0.918 31.558 32.500 -0.039 0.000 0.717 85 K HN 0.515 nan 8.250 nan 0.000 0.442 86 T N 0.071 114.575 114.554 -0.082 0.000 2.720 86 T HA -0.185 4.165 4.350 0.000 0.000 0.268 86 T C 1.892 176.525 174.700 -0.113 0.000 1.037 86 T CA 1.743 63.789 62.100 -0.090 0.000 1.144 86 T CB -0.610 68.202 68.868 -0.093 0.000 0.864 86 T HN 0.553 nan 8.240 nan 0.000 0.444 87 S N 1.368 116.923 115.700 -0.241 0.000 2.370 87 S HA -0.169 4.301 4.470 0.000 0.000 0.226 87 S C 2.005 176.582 174.600 -0.039 0.000 1.033 87 S CA 1.088 59.130 58.200 -0.262 0.000 1.011 87 S CB -0.323 62.492 63.200 -0.643 0.000 0.852 87 S HN 0.345 nan 8.310 nan 0.000 0.457 88 E N 0.765 120.949 120.200 -0.025 0.000 2.046 88 E HA -0.024 4.327 4.350 0.000 0.000 0.190 88 E C 2.386 178.981 176.600 -0.008 0.000 0.982 88 E CA 1.234 57.633 56.400 -0.001 0.000 0.800 88 E CB -0.599 29.110 29.700 0.015 0.000 0.756 88 E HN 0.496 nan 8.360 nan 0.000 0.449 89 V N 1.519 121.429 119.914 -0.007 0.000 2.407 89 V HA -0.230 3.890 4.120 0.000 0.000 0.248 89 V C 2.538 178.638 176.094 0.011 0.000 1.055 89 V CA 1.246 63.561 62.300 0.025 0.000 1.049 89 V CB -0.456 31.384 31.823 0.029 0.000 0.662 89 V HN 0.140 nan 8.190 nan 0.000 0.455 90 L N -0.116 121.072 121.223 -0.057 0.000 2.027 90 L HA -0.121 4.219 4.340 0.000 0.000 0.206 90 L C 2.716 179.475 176.870 -0.186 0.000 1.074 90 L CA 2.146 56.913 54.840 -0.122 0.000 0.745 90 L CB -0.387 41.587 42.059 -0.142 0.000 0.898 90 L HN 0.384 nan 8.230 nan 0.000 0.433 91 S N -0.989 114.592 115.700 -0.199 0.000 2.357 91 S HA -0.142 4.328 4.470 0.000 0.000 0.221 91 S C 2.099 176.651 174.600 -0.081 0.000 1.031 91 S CA 0.970 59.022 58.200 -0.246 0.000 0.982 91 S CB -0.150 62.930 63.200 -0.200 0.000 0.853 91 S HN 0.302 nan 8.310 nan 0.000 0.458 92 K N 0.817 121.204 120.400 -0.023 0.000 2.031 92 K HA 0.083 4.403 4.320 0.000 0.000 0.205 92 K C 2.452 179.088 176.600 0.060 0.000 1.049 92 K CA 1.041 57.337 56.287 0.015 0.000 0.939 92 K CB -1.641 30.866 32.500 0.012 0.000 0.717 92 K HN 0.452 nan 8.250 nan 0.000 0.438 93 C N 0.892 120.252 119.300 0.099 0.000 2.476 93 C HA 0.077 4.538 4.460 0.000 0.000 0.278 93 C C 2.855 178.022 174.990 0.295 0.000 1.274 93 C CA 0.954 60.078 59.018 0.178 0.000 1.713 93 C CB -0.849 27.053 27.740 0.271 0.000 2.039 93 C HN 0.557 nan 8.230 nan 0.000 0.484 94 A N -0.831 122.211 122.820 0.370 0.000 1.872 94 A HA -0.028 4.293 4.320 0.000 0.000 0.214 94 A C 2.010 179.910 177.584 0.527 0.000 1.187 94 A CA 1.441 53.782 52.037 0.507 0.000 0.614 94 A CB -0.900 18.300 19.000 0.334 0.000 0.826 94 A HN 0.614 nan 8.150 nan 0.000 0.442 95 F N -0.390 119.622 119.950 0.104 0.000 2.128 95 F HA -0.129 4.398 4.527 0.000 0.000 0.295 95 F C 2.452 178.282 175.800 0.050 0.000 1.100 95 F CA 1.311 59.358 58.000 0.077 0.000 1.260 95 F CB 0.021 39.031 39.000 0.017 0.000 1.009 95 F HN 0.128 nan 8.300 nan 0.000 0.476 96 K N 1.372 121.897 120.400 0.209 0.000 2.026 96 K HA -0.149 4.171 4.320 0.000 0.000 0.208 96 K C 1.675 178.367 176.600 0.153 0.000 1.048 96 K CA 1.481 57.820 56.287 0.086 0.000 0.929 96 K CB -0.622 31.904 32.500 0.044 0.000 0.713 96 K HN 0.228 nan 8.250 nan 0.000 0.439 97 I N -0.667 119.939 120.570 0.059 0.000 2.315 97 I HA -0.221 3.949 4.170 0.000 0.000 0.248 97 I C 1.679 177.759 176.117 -0.063 0.000 1.117 97 I CA 1.272 62.522 61.300 -0.083 0.000 1.404 97 I CB -0.132 37.592 38.000 -0.459 0.000 1.071 97 I HN 0.112 nan 8.210 nan 0.000 0.419 98 F N -0.459 119.592 119.950 0.168 0.000 2.437 98 F HA 0.163 4.690 4.527 0.000 0.000 0.288 98 F C 1.477 177.268 175.800 -0.014 0.000 1.085 98 F CA 0.263 58.297 58.000 0.055 0.000 1.430 98 F CB 0.364 39.371 39.000 0.012 0.000 1.120 98 F HN -0.170 nan 8.300 nan 0.000 0.556 99 L N 0.243 121.539 121.223 0.122 0.000 3.218 99 L HA 0.234 4.574 4.340 0.000 0.000 0.279 99 L C 0.069 176.939 176.870 0.001 0.000 1.287 99 L CA -0.298 54.532 54.840 -0.017 0.000 1.024 99 L CB -0.300 41.622 42.059 -0.227 0.000 1.409 99 L HN 0.115 nan 8.230 nan 0.000 0.580 100 N N 2.150 120.888 118.700 0.063 0.000 2.693 100 N HA -0.259 4.481 4.740 0.000 0.000 0.250 100 N C -0.470 174.899 175.510 -0.235 0.000 1.033 100 N CA 0.817 53.682 53.050 -0.308 0.000 0.747 100 N CB -0.649 37.568 38.487 -0.450 0.000 0.964 100 N HN 0.625 nan 8.380 nan 0.000 0.540 101 I N -1.444 119.080 120.570 -0.076 0.000 2.934 101 I HA 0.438 4.608 4.170 0.000 0.000 0.306 101 I C -0.590 175.578 176.117 0.084 0.000 1.110 101 I CA -0.686 60.605 61.300 -0.016 0.000 1.019 101 I CB 2.164 40.168 38.000 0.007 0.000 1.227 101 I HN -0.011 nan 8.210 nan 0.000 0.434 102 T N 6.290 120.878 114.554 0.057 0.000 3.226 102 T HA 0.357 4.708 4.350 0.000 0.000 0.378 102 T C -2.523 172.187 174.700 0.018 0.000 1.380 102 T CA -0.794 61.330 62.100 0.041 0.000 1.396 102 T CB 0.607 69.467 68.868 -0.014 0.000 1.044 102 T HN 0.441 nan 8.240 nan 0.000 0.586 103 P HA 0.202 nan 4.420 nan 0.000 0.271 103 P C -0.284 176.942 177.300 -0.123 0.000 1.233 103 P CA -0.310 62.758 63.100 -0.052 0.000 0.789 103 P CB 0.992 32.617 31.700 -0.125 0.000 0.951 104 N N 0.357 118.976 118.700 -0.135 0.000 2.514 104 N HA 0.498 5.238 4.740 0.000 0.000 0.299 104 N C -0.371 175.033 175.510 -0.177 0.000 1.292 104 N CA -0.332 52.642 53.050 -0.128 0.000 0.963 104 N CB 0.302 38.726 38.487 -0.106 0.000 1.124 104 N HN 0.294 nan 8.380 nan 0.000 0.580 105 I N 0.422 120.900 120.570 -0.153 0.000 2.586 105 I HA 0.264 4.434 4.170 0.000 0.000 0.281 105 I C -0.439 175.547 176.117 -0.220 0.000 1.145 105 I CA -0.173 61.001 61.300 -0.210 0.000 1.073 105 I CB 0.245 38.166 38.000 -0.132 0.000 1.238 105 I HN 0.788 nan 8.210 nan 0.000 0.461 106 T N 1.563 115.945 114.554 -0.287 0.000 2.618 106 T HA 0.499 4.849 4.350 0.000 0.000 0.293 106 T C -0.087 174.489 174.700 -0.207 0.000 1.093 106 T CA -0.481 61.511 62.100 -0.179 0.000 1.061 106 T CB 1.563 70.373 68.868 -0.096 0.000 1.498 106 T HN 0.279 nan 8.240 nan 0.000 0.494 107 N N -0.152 118.507 118.700 -0.067 0.000 2.740 107 N HA -0.114 4.626 4.740 0.000 0.000 0.248 107 N C -1.099 174.421 175.510 0.018 0.000 1.062 107 N CA 0.530 53.561 53.050 -0.033 0.000 0.704 107 N CB -1.383 37.042 38.487 -0.103 0.000 0.968 107 N HN 0.574 nan 8.380 nan 0.000 0.547 108 W N 1.328 122.641 121.300 0.023 0.000 2.190 108 W HA 0.342 5.002 4.660 0.000 0.000 0.330 108 W C 0.833 177.369 176.519 0.028 0.000 1.299 108 W CA -0.552 56.816 57.345 0.038 0.000 1.215 108 W CB 0.574 30.051 29.460 0.028 0.000 1.147 108 W HN 0.198 nan 8.180 nan 0.000 0.563 109 S N 3.834 119.798 115.700 0.441 0.000 2.568 109 S HA 0.291 4.761 4.470 0.000 0.000 0.302 109 S C -0.065 174.578 174.600 0.071 0.000 1.082 109 S CA -0.775 57.542 58.200 0.195 0.000 1.009 109 S CB 1.340 64.598 63.200 0.097 0.000 1.069 109 S HN 0.520 nan 8.310 nan 0.000 0.500 110 H N 2.213 121.328 119.070 0.075 0.000 3.214 110 H HA 0.013 4.569 4.556 0.000 0.000 0.291 110 H C 0.660 176.000 175.328 0.021 0.000 0.926 110 H CA 1.391 57.453 56.048 0.024 0.000 1.409 110 H CB -0.180 29.595 29.762 0.022 0.000 1.406 110 H HN 0.959 nan 8.280 nan 0.000 0.561 111 N N 2.110 120.799 118.700 -0.018 0.000 2.947 111 N HA -0.229 4.511 4.740 0.000 0.000 0.185 111 N C -0.502 174.958 175.510 -0.083 0.000 1.026 111 N CA 1.082 54.099 53.050 -0.054 0.000 1.028 111 N CB -1.048 37.387 38.487 -0.087 0.000 0.985 111 N HN 0.881 nan 8.380 nan 0.000 0.559 112 K N 0.121 120.461 120.400 -0.100 0.000 3.125 112 K HA -0.210 4.111 4.320 0.000 0.000 0.268 112 K C 0.122 176.785 176.600 0.105 0.000 1.078 112 K CA 0.932 57.174 56.287 -0.075 0.000 0.775 112 K CB -1.126 31.218 32.500 -0.259 0.000 1.253 112 K HN 0.332 nan 8.250 nan 0.000 0.486 113 D N 0.369 120.825 120.400 0.092 0.000 2.087 113 D HA -0.052 4.588 4.640 0.000 0.000 0.192 113 D C 0.726 177.147 176.300 0.201 0.000 0.993 113 D CA 1.583 55.637 54.000 0.091 0.000 0.828 113 D CB 0.316 41.130 40.800 0.023 0.000 0.968 113 D HN 0.436 nan 8.370 nan 0.000 0.448 114 T N -1.532 113.188 114.554 0.277 0.000 2.841 114 T HA 0.565 4.916 4.350 0.000 0.000 0.296 114 T C -0.817 174.067 174.700 0.306 0.000 1.166 114 T CA -0.833 61.452 62.100 0.309 0.000 1.007 114 T CB 1.980 70.971 68.868 0.205 0.000 1.253 114 T HN 0.108 nan 8.240 nan 0.000 0.511 115 F N -1.038 118.721 119.950 -0.319 0.000 2.596 115 F HA 0.804 5.331 4.527 0.000 0.000 0.311 115 F C -0.050 175.388 175.800 -0.603 0.000 1.116 115 F CA -1.073 56.437 58.000 -0.817 0.000 0.957 115 F CB 1.097 39.187 39.000 -1.517 0.000 1.250 115 F HN 0.477 nan 8.300 nan 0.000 0.444 116 S N 1.997 117.280 115.700 -0.695 0.000 2.562 116 S HA 0.503 4.973 4.470 0.000 0.000 0.256 116 S C -0.521 173.520 174.600 -0.931 0.000 1.248 116 S CA -0.556 57.188 58.200 -0.760 0.000 0.988 116 S CB 0.581 63.473 63.200 -0.512 0.000 1.035 116 S HN 0.726 nan 8.310 nan 0.000 0.548 117 L N 1.005 121.799 121.223 -0.715 0.000 2.367 117 L HA 0.370 4.710 4.340 0.000 0.000 0.263 117 L C -1.325 175.288 176.870 -0.428 0.000 1.473 117 L CA -0.125 54.341 54.840 -0.624 0.000 0.807 117 L CB 0.185 41.810 42.059 -0.723 0.000 0.968 117 L HN 0.519 nan 8.230 nan 0.000 0.520 118 I N 2.630 123.004 120.570 -0.327 0.000 2.741 118 I HA -0.043 4.127 4.170 0.000 0.000 0.288 118 I C -0.192 175.833 176.117 -0.154 0.000 1.192 118 I CA 0.603 61.767 61.300 -0.226 0.000 1.426 118 I CB 0.482 38.381 38.000 -0.169 0.000 1.367 118 I HN 0.370 nan 8.210 nan 0.000 0.563 119 L N 6.721 127.877 121.223 -0.111 0.000 2.301 119 L HA 0.306 4.647 4.340 0.000 0.000 0.278 119 L C 0.527 177.379 176.870 -0.030 0.000 1.022 119 L CA -0.432 54.392 54.840 -0.027 0.000 0.854 119 L CB 0.979 43.043 42.059 0.008 0.000 1.226 119 L HN 0.486 nan 8.230 nan 0.000 0.429 120 D N 1.023 121.407 120.400 -0.027 0.000 2.289 120 D HA -0.034 4.606 4.640 0.000 0.000 0.207 120 D C 0.425 176.717 176.300 -0.013 0.000 0.966 120 D CA 0.974 54.959 54.000 -0.025 0.000 0.868 120 D CB 0.726 41.509 40.800 -0.029 0.000 0.943 120 D HN 0.547 nan 8.370 nan 0.000 0.514 121 E N 0.756 120.952 120.200 -0.008 0.000 2.218 121 E HA 0.187 4.537 4.350 0.000 0.000 0.263 121 E C -1.195 175.405 176.600 0.001 0.000 0.879 121 E CA -0.613 55.785 56.400 -0.004 0.000 0.762 121 E CB 1.096 30.789 29.700 -0.013 0.000 1.166 121 E HN -0.216 nan 8.360 nan 0.000 0.415 122 N N 5.943 124.648 118.700 0.009 0.000 2.511 122 N HA 0.230 4.970 4.740 0.000 0.000 0.249 122 N C -1.872 173.655 175.510 0.027 0.000 0.971 122 N CA -2.201 50.853 53.050 0.008 0.000 0.938 122 N CB 1.524 40.023 38.487 0.019 0.000 1.131 122 N HN 0.317 nan 8.380 nan 0.000 0.505 123 P HA -0.150 nan 4.420 nan 0.000 0.215 123 P C 1.778 179.140 177.300 0.103 0.000 1.157 123 P CA 0.590 63.712 63.100 0.037 0.000 0.863 123 P CB 0.801 32.486 31.700 -0.025 0.000 0.787 124 L N -0.301 120.947 121.223 0.042 0.000 1.952 124 L HA -0.166 4.174 4.340 0.000 0.000 0.231 124 L C 0.929 177.936 176.870 0.229 0.000 1.088 124 L CA 2.650 57.552 54.840 0.103 0.000 0.802 124 L CB -0.700 41.356 42.059 -0.004 0.000 0.903 124 L HN 0.045 nan 8.230 nan 0.000 0.439 125 A N -1.202 121.667 122.820 0.081 0.000 3.307 125 A HA 0.291 4.612 4.320 0.000 0.000 0.289 125 A C -0.643 176.689 177.584 -0.420 0.000 1.138 125 A CA -0.466 51.422 52.037 -0.250 0.000 0.860 125 A CB 0.216 18.962 19.000 -0.422 0.000 1.318 125 A HN 0.439 nan 8.150 nan 0.000 0.551 126 D N 0.075 120.349 120.400 -0.209 0.000 2.395 126 D HA 0.158 4.798 4.640 0.000 0.000 0.213 126 D C 1.009 177.219 176.300 -0.149 0.000 1.110 126 D CA 0.503 54.409 54.000 -0.156 0.000 0.835 126 D CB 0.075 40.862 40.800 -0.021 0.000 0.965 126 D HN 0.636 nan 8.370 nan 0.000 0.505 127 F N -1.212 118.696 119.950 -0.070 0.000 2.746 127 F HA 0.284 4.811 4.527 0.000 0.000 0.297 127 F C 0.612 176.362 175.800 -0.084 0.000 1.113 127 F CA -0.485 57.480 58.000 -0.058 0.000 1.367 127 F CB -0.689 38.290 39.000 -0.034 0.000 1.111 127 F HN -0.356 nan 8.300 nan 0.000 0.590 128 V N 1.921 121.311 119.914 -0.873 0.000 3.096 128 V HA 0.107 4.227 4.120 0.000 0.000 0.306 128 V C 0.028 175.965 176.094 -0.262 0.000 1.088 128 V CA -0.168 61.794 62.300 -0.563 0.000 1.129 128 V CB 1.119 32.437 31.823 -0.842 0.000 1.014 128 V HN 0.369 nan 8.190 nan 0.000 0.486 129 E N 2.498 122.605 120.200 -0.154 0.000 2.873 129 E HA 0.351 4.701 4.350 0.000 0.000 0.232 129 E C -0.653 175.897 176.600 -0.084 0.000 1.123 129 E CA -0.401 55.944 56.400 -0.092 0.000 0.809 129 E CB 0.167 29.843 29.700 -0.038 0.000 1.366 129 E HN 0.572 nan 8.360 nan 0.000 0.400 130 L N 4.284 125.443 121.223 -0.106 0.000 2.742 130 L HA -0.017 4.323 4.340 0.000 0.000 0.297 130 L C -1.461 175.361 176.870 -0.080 0.000 1.238 130 L CA -0.409 54.373 54.840 -0.096 0.000 0.895 130 L CB -0.153 41.838 42.059 -0.114 0.000 1.166 130 L HN 0.508 nan 8.230 nan 0.000 0.494 131 P HA -0.052 nan 4.420 nan 0.000 0.271 131 P C 0.354 177.607 177.300 -0.077 0.000 1.216 131 P CA -0.566 62.504 63.100 -0.050 0.000 0.776 131 P CB 0.765 32.452 31.700 -0.022 0.000 0.881 132 M N 1.496 121.069 119.600 -0.045 0.000 2.703 132 M HA -0.113 4.367 4.480 0.000 0.000 0.253 132 M C 0.869 177.137 176.300 -0.053 0.000 1.060 132 M CA 1.192 56.464 55.300 -0.046 0.000 1.059 132 M CB -1.357 31.232 32.600 -0.018 0.000 1.399 132 M HN 0.309 nan 8.290 nan 0.000 0.526 133 D N -0.644 119.716 120.400 -0.067 0.000 2.296 133 D HA 0.108 4.748 4.640 0.000 0.000 0.248 133 D C 1.616 177.620 176.300 -0.494 0.000 1.162 133 D CA 1.236 55.222 54.000 -0.023 0.000 0.956 133 D CB -0.384 40.570 40.800 0.257 0.000 1.011 133 D HN 0.277 nan 8.370 nan 0.000 0.404 134 A N 1.066 123.092 122.820 -1.324 0.000 2.139 134 A HA -0.215 4.106 4.320 0.000 0.000 0.221 134 A C 2.050 179.151 177.584 -0.804 0.000 1.159 134 A CA 1.505 52.324 52.037 -2.030 0.000 0.662 134 A CB -0.785 17.334 19.000 -1.468 0.000 0.796 134 A HN 0.298 nan 8.150 nan 0.000 0.463 135 M N -0.627 118.697 119.600 -0.459 0.000 2.324 135 M HA -0.235 4.245 4.480 0.000 0.000 0.255 135 M C 1.455 177.621 176.300 -0.223 0.000 1.088 135 M CA 2.081 57.229 55.300 -0.253 0.000 1.048 135 M CB -0.280 32.226 32.600 -0.156 0.000 1.383 135 M HN 0.371 nan 8.290 nan 0.000 0.418 136 K N -2.330 117.913 120.400 -0.261 0.000 2.360 136 K HA 0.157 4.478 4.320 0.000 0.000 0.196 136 K C 1.691 178.149 176.600 -0.238 0.000 1.049 136 K CA 0.621 56.800 56.287 -0.180 0.000 1.049 136 K CB 0.384 32.829 32.500 -0.091 0.000 0.881 136 K HN 0.316 nan 8.250 nan 0.000 0.542 137 S N -0.101 115.399 115.700 -0.334 0.000 2.665 137 S HA 0.168 4.639 4.470 0.000 0.000 0.240 137 S C 0.169 174.475 174.600 -0.490 0.000 1.081 137 S CA -0.395 57.620 58.200 -0.309 0.000 0.887 137 S CB 0.238 63.480 63.200 0.071 0.000 0.805 137 S HN 0.101 nan 8.310 nan 0.000 0.486 138 L N 2.281 123.250 121.223 -0.423 0.000 2.439 138 L HA 0.338 4.679 4.340 0.000 0.000 0.269 138 L C -1.123 175.562 176.870 -0.308 0.000 1.179 138 L CA 0.202 54.862 54.840 -0.299 0.000 0.828 138 L CB 0.482 42.433 42.059 -0.180 0.000 1.106 138 L HN 0.375 nan 8.230 nan 0.000 0.467 139 W N 6.145 127.353 121.300 -0.154 0.000 2.317 139 W HA 0.148 4.809 4.660 0.000 0.000 0.290 139 W C 0.592 176.945 176.519 -0.276 0.000 0.937 139 W CA -1.064 56.065 57.345 -0.361 0.000 1.790 139 W CB -0.088 28.965 29.460 -0.679 0.000 1.847 139 W HN 0.742 nan 8.180 nan 0.000 0.411 140 Y N 1.852 122.136 120.300 -0.026 0.000 2.136 140 Y HA -0.414 4.136 4.550 0.000 0.000 0.271 140 Y C 1.891 177.897 175.900 0.177 0.000 1.252 140 Y CA 2.795 60.913 58.100 0.029 0.000 1.117 140 Y CB -0.066 38.406 38.460 0.019 0.000 0.932 140 Y HN -0.012 nan 8.280 nan 0.000 0.512 141 S N 0.586 116.439 115.700 0.254 0.000 2.685 141 S HA 0.010 4.480 4.470 0.000 0.000 0.240 141 S C 1.187 175.886 174.600 0.165 0.000 0.967 141 S CA 0.018 58.383 58.200 0.274 0.000 1.009 141 S CB -0.293 63.119 63.200 0.352 0.000 0.776 141 S HN 0.477 nan 8.310 nan 0.000 0.467 142 N N 2.427 121.150 118.700 0.038 0.000 2.149 142 N HA -0.052 4.688 4.740 0.000 0.000 0.188 142 N C 1.480 177.080 175.510 0.151 0.000 1.019 142 N CA 0.870 53.960 53.050 0.067 0.000 0.857 142 N CB -0.248 38.314 38.487 0.125 0.000 0.997 142 N HN 0.513 nan 8.380 nan 0.000 0.426 143 I N 0.908 121.603 120.570 0.207 0.000 2.264 143 I HA -0.213 3.958 4.170 0.000 0.000 0.248 143 I C 2.103 178.291 176.117 0.117 0.000 1.111 143 I CA 0.879 62.297 61.300 0.197 0.000 1.382 143 I CB -0.036 38.122 38.000 0.264 0.000 1.060 143 I HN 0.115 nan 8.210 nan 0.000 0.418 144 L N 1.016 122.292 121.223 0.088 0.000 2.017 144 L HA -0.271 4.069 4.340 0.000 0.000 0.208 144 L C 2.803 179.702 176.870 0.048 0.000 1.073 144 L CA 2.590 57.451 54.840 0.035 0.000 0.745 144 L CB -1.366 40.716 42.059 0.038 0.000 0.894 144 L HN 0.592 nan 8.230 nan 0.000 0.432 145 C N 0.712 120.062 119.300 0.083 0.000 2.446 145 C HA -0.031 4.429 4.460 0.000 0.000 0.277 145 C C 2.895 177.777 174.990 -0.179 0.000 1.275 145 C CA 0.777 59.768 59.018 -0.044 0.000 1.727 145 C CB -1.584 26.218 27.740 0.103 0.000 2.010 145 C HN 0.663 nan 8.230 nan 0.000 0.486 146 G N 0.356 109.050 108.800 -0.176 0.000 2.408 146 G HA2 -0.091 3.869 3.960 0.000 0.000 0.217 146 G HA3 -0.091 3.869 3.960 0.000 0.000 0.217 146 G C 1.700 176.656 174.900 0.093 0.000 1.150 146 G CA 1.287 46.374 45.100 -0.022 0.000 0.776 146 G HN 0.493 nan 8.290 nan 0.000 0.542 147 V N 1.207 121.162 119.914 0.068 0.000 2.392 147 V HA -0.159 3.961 4.120 0.000 0.000 0.249 147 V C 2.885 178.990 176.094 0.018 0.000 1.059 147 V CA 1.340 63.673 62.300 0.055 0.000 1.051 147 V CB -0.487 31.354 31.823 0.029 0.000 0.658 147 V HN 0.355 nan 8.190 nan 0.000 0.455 148 L N -0.027 121.202 121.223 0.010 0.000 2.017 148 L HA -0.231 4.109 4.340 0.000 0.000 0.208 148 L C 2.600 179.451 176.870 -0.032 0.000 1.073 148 L CA 2.171 57.007 54.840 -0.005 0.000 0.745 148 L CB -0.705 41.337 42.059 -0.028 0.000 0.894 148 L HN 0.316 nan 8.230 nan 0.000 0.432 149 K N 0.583 120.969 120.400 -0.023 0.000 2.032 149 K HA -0.136 4.184 4.320 0.000 0.000 0.209 149 K C 1.996 178.486 176.600 -0.184 0.000 1.048 149 K CA 1.630 57.904 56.287 -0.022 0.000 0.927 149 K CB -0.506 32.074 32.500 0.134 0.000 0.712 149 K HN 0.236 nan 8.250 nan 0.000 0.441 150 G N -0.617 108.009 108.800 -0.290 0.000 2.408 150 G HA2 -0.183 3.777 3.960 0.000 0.000 0.217 150 G HA3 -0.183 3.777 3.960 0.000 0.000 0.217 150 G C 1.445 176.203 174.900 -0.236 0.000 1.150 150 G CA 0.884 45.654 45.100 -0.549 0.000 0.776 150 G HN 0.366 nan 8.290 nan 0.000 0.542 151 S N 0.678 116.311 115.700 -0.113 0.000 2.355 151 S HA -0.008 4.462 4.470 0.000 0.000 0.222 151 S C 2.296 176.855 174.600 -0.068 0.000 1.031 151 S CA 0.843 59.005 58.200 -0.062 0.000 0.993 151 S CB -0.275 62.899 63.200 -0.044 0.000 0.859 151 S HN 0.308 nan 8.310 nan 0.000 0.453 152 L N 1.346 122.529 121.223 -0.067 0.000 2.017 152 L HA -0.096 4.244 4.340 0.000 0.000 0.208 152 L C 2.700 179.544 176.870 -0.042 0.000 1.073 152 L CA 1.294 56.107 54.840 -0.045 0.000 0.745 152 L CB -0.561 41.487 42.059 -0.018 0.000 0.894 152 L HN 0.309 nan 8.230 nan 0.000 0.432 153 E N -0.202 119.954 120.200 -0.073 0.000 2.118 153 E HA -0.222 4.128 4.350 0.000 0.000 0.195 153 E C 2.234 178.815 176.600 -0.031 0.000 0.992 153 E CA 1.058 57.422 56.400 -0.060 0.000 0.804 153 E CB 0.025 29.645 29.700 -0.133 0.000 0.741 153 E HN 0.357 nan 8.360 nan 0.000 0.458 154 M N 0.014 119.592 119.600 -0.037 0.000 2.549 154 M HA -0.068 4.412 4.480 0.000 0.000 0.260 154 M C 1.171 177.481 176.300 0.016 0.000 1.076 154 M CA 0.832 56.136 55.300 0.006 0.000 1.090 154 M CB 0.328 32.939 32.600 0.019 0.000 1.418 154 M HN -0.088 nan 8.290 nan 0.000 0.486 155 V N 0.447 120.363 119.914 0.003 0.000 2.940 155 V HA 0.087 4.207 4.120 0.000 0.000 0.366 155 V C 0.501 176.599 176.094 0.007 0.000 1.353 155 V CA -0.033 62.272 62.300 0.009 0.000 1.232 155 V CB 0.163 31.987 31.823 0.002 0.000 1.278 155 V HN 0.420 nan 8.190 nan 0.000 0.546 156 Q N -1.365 118.440 119.800 0.009 0.000 2.306 156 Q HA -0.247 4.093 4.340 0.000 0.000 0.149 156 Q C 0.473 176.480 176.000 0.011 0.000 0.719 156 Q CA 1.334 57.145 55.803 0.013 0.000 1.328 156 Q CB -1.367 27.380 28.738 0.015 0.000 1.281 156 Q HN 0.574 nan 8.270 nan 0.000 0.978 157 L N 2.975 124.201 121.223 0.005 0.000 2.433 157 L HA 0.186 4.526 4.340 0.000 0.000 0.275 157 L C 0.763 177.644 176.870 0.019 0.000 1.128 157 L CA 0.136 54.984 54.840 0.013 0.000 0.875 157 L CB 0.178 42.243 42.059 0.010 0.000 1.171 157 L HN -0.022 nan 8.230 nan 0.000 0.463 158 D N 4.382 124.800 120.400 0.030 0.000 2.500 158 D HA 0.234 4.874 4.640 0.000 0.000 0.219 158 D C -0.537 175.799 176.300 0.059 0.000 1.137 158 D CA -0.323 53.700 54.000 0.039 0.000 0.946 158 D CB 0.529 41.352 40.800 0.040 0.000 1.022 158 D HN 0.478 nan 8.370 nan 0.000 0.518 159 C N 1.615 120.957 119.300 0.070 0.000 2.423 159 C HA 0.549 5.009 4.460 0.000 0.000 0.378 159 C C 0.150 175.226 174.990 0.144 0.000 1.244 159 C CA -0.889 58.194 59.018 0.108 0.000 1.978 159 C CB 1.336 29.145 27.740 0.115 0.000 2.252 159 C HN 0.456 nan 8.230 nan 0.000 0.526 160 D N 0.992 121.512 120.400 0.201 0.000 2.446 160 D HA 0.468 5.108 4.640 0.000 0.000 0.251 160 D C -0.698 175.871 176.300 0.448 0.000 1.137 160 D CA 0.024 54.191 54.000 0.279 0.000 0.890 160 D CB 1.267 42.180 40.800 0.189 0.000 1.071 160 D HN 0.348 nan 8.370 nan 0.000 0.528 161 V N 3.339 123.440 119.914 0.311 0.000 2.432 161 V HA 0.712 4.832 4.120 0.000 0.000 0.275 161 V C -0.189 176.044 176.094 0.232 0.000 1.043 161 V CA -0.679 61.696 62.300 0.124 0.000 0.925 161 V CB 0.252 32.032 31.823 -0.071 0.000 0.985 161 V HN 0.569 nan 8.190 nan 0.000 0.466 162 W N 4.192 125.358 121.300 -0.223 0.000 3.298 162 W HA 0.738 5.399 4.660 0.000 0.000 0.302 162 W C -2.009 174.285 176.519 -0.376 0.000 1.255 162 W CA -1.284 55.934 57.345 -0.211 0.000 1.196 162 W CB 0.557 29.973 29.460 -0.074 0.000 1.364 162 W HN 0.331 nan 8.180 nan 0.000 0.566 163 F N 1.709 121.133 119.950 -0.876 0.000 2.378 163 F HA 0.538 5.065 4.527 0.000 0.000 0.319 163 F C 0.919 176.256 175.800 -0.772 0.000 1.155 163 F CA -0.447 56.893 58.000 -1.099 0.000 1.157 163 F CB 1.311 39.267 39.000 -1.739 0.000 1.252 163 F HN 0.296 nan 8.300 nan 0.000 0.550 164 V N -0.921 118.831 119.914 -0.270 0.000 3.283 164 V HA 0.162 4.283 4.120 0.000 0.000 0.265 164 V C -0.457 175.696 176.094 0.098 0.000 1.672 164 V CA 0.133 62.439 62.300 0.009 0.000 1.020 164 V CB 0.442 32.203 31.823 -0.103 0.000 0.854 164 V HN 0.670 nan 8.190 nan 0.000 0.408 165 S N 0.544 116.272 115.700 0.047 0.000 2.562 165 S HA 0.604 5.074 4.470 0.000 0.000 0.274 165 S C -2.562 172.147 174.600 0.181 0.000 1.160 165 S CA -0.323 57.939 58.200 0.104 0.000 0.933 165 S CB 1.948 65.144 63.200 -0.006 0.000 1.100 165 S HN 0.291 nan 8.310 nan 0.000 0.468 166 D N 3.922 124.468 120.400 0.244 0.000 2.763 166 D HA 0.321 4.961 4.640 0.000 0.000 0.235 166 D C 1.231 177.614 176.300 0.139 0.000 1.334 166 D CA -0.551 53.607 54.000 0.263 0.000 0.950 166 D CB 1.151 42.175 40.800 0.373 0.000 1.433 166 D HN 0.392 nan 8.370 nan 0.000 0.580 167 I N 3.433 124.052 120.570 0.082 0.000 2.113 167 I HA -0.355 3.815 4.170 0.000 0.000 0.242 167 I C 2.558 178.690 176.117 0.024 0.000 1.057 167 I CA 1.283 62.604 61.300 0.035 0.000 1.314 167 I CB -0.814 37.192 38.000 0.009 0.000 1.022 167 I HN 0.517 nan 8.210 nan 0.000 0.408 168 L N -0.038 121.193 121.223 0.012 0.000 2.123 168 L HA -0.260 4.080 4.340 0.000 0.000 0.217 168 L C 1.995 178.856 176.870 -0.015 0.000 1.081 168 L CA 1.537 56.361 54.840 -0.026 0.000 0.772 168 L CB -0.740 41.296 42.059 -0.038 0.000 0.890 168 L HN 0.339 nan 8.230 nan 0.000 0.437 169 R N 0.266 120.783 120.500 0.029 0.000 2.752 169 R HA 0.160 4.501 4.340 0.000 0.000 0.279 169 R C 1.110 177.420 176.300 0.016 0.000 1.212 169 R CA 0.558 56.665 56.100 0.012 0.000 1.169 169 R CB 0.016 30.342 30.300 0.044 0.000 1.286 169 R HN 0.434 nan 8.270 nan 0.000 0.564 170 G N 1.461 110.266 108.800 0.008 0.000 2.203 170 G HA2 -0.264 3.696 3.960 0.000 0.000 0.263 170 G HA3 -0.264 3.696 3.960 0.000 0.000 0.263 170 G C -0.047 174.866 174.900 0.022 0.000 1.012 170 G CA 0.345 45.449 45.100 0.007 0.000 0.749 170 G HN 0.356 nan 8.290 nan 0.000 0.512 171 D N -0.507 119.916 120.400 0.039 0.000 2.377 171 D HA 0.366 5.006 4.640 0.000 0.000 0.245 171 D C 1.443 177.758 176.300 0.026 0.000 1.196 171 D CA 0.398 54.425 54.000 0.045 0.000 0.962 171 D CB 1.086 41.930 40.800 0.073 0.000 1.127 171 D HN 0.059 nan 8.370 nan 0.000 0.471 172 S N -0.595 115.117 115.700 0.019 0.000 2.489 172 S HA -0.043 4.427 4.470 0.000 0.000 0.228 172 S C 0.493 175.092 174.600 -0.001 0.000 0.995 172 S CA 1.102 59.306 58.200 0.007 0.000 0.934 172 S CB 0.212 63.414 63.200 0.004 0.000 0.771 172 S HN 0.405 nan 8.310 nan 0.000 0.522 173 Q N -1.259 118.541 119.800 -0.001 0.000 2.728 173 Q HA 0.337 4.677 4.340 0.000 0.000 0.378 173 Q C -1.306 174.688 176.000 -0.009 0.000 0.670 173 Q CA -0.695 55.098 55.803 -0.016 0.000 0.915 173 Q CB 1.251 29.965 28.738 -0.041 0.000 1.128 173 Q HN 0.179 nan 8.270 nan 0.000 0.483 174 T N 0.028 114.555 114.554 -0.045 0.000 3.143 174 T HA 0.401 4.751 4.350 0.000 0.000 0.312 174 T C -1.940 172.651 174.700 -0.181 0.000 0.986 174 T CA -0.449 61.615 62.100 -0.060 0.000 1.024 174 T CB 1.112 69.962 68.868 -0.029 0.000 1.030 174 T HN 0.561 nan 8.240 nan 0.000 0.448 175 E N 6.323 126.350 120.200 -0.288 0.000 2.361 175 E HA 0.333 4.683 4.350 0.000 0.000 0.270 175 E C -1.088 175.091 176.600 -0.702 0.000 0.911 175 E CA -0.853 55.287 56.400 -0.433 0.000 0.818 175 E CB 0.782 30.282 29.700 -0.332 0.000 1.332 175 E HN 0.518 nan 8.360 nan 0.000 0.402 176 I N 3.877 123.951 120.570 -0.826 0.000 2.301 176 I HA 0.275 4.445 4.170 0.000 0.000 0.292 176 I C 0.461 176.006 176.117 -0.953 0.000 1.046 176 I CA -0.466 60.219 61.300 -1.025 0.000 1.282 176 I CB 0.476 37.933 38.000 -0.905 0.000 1.409 176 I HN 0.442 nan 8.210 nan 0.000 0.484 177 K N 4.630 124.345 120.400 -1.142 0.000 2.249 177 K HA 0.480 4.801 4.320 0.000 0.000 0.280 177 K C -0.596 175.487 176.600 -0.861 0.000 1.033 177 K CA -0.322 55.267 56.287 -1.163 0.000 0.946 177 K CB 1.459 32.908 32.500 -1.752 0.000 1.005 177 K HN 0.336 nan 8.250 nan 0.000 0.469 178 V N 4.785 124.323 119.914 -0.626 0.000 2.315 178 V HA 0.129 4.249 4.120 0.000 0.000 0.265 178 V C -0.171 176.012 176.094 0.148 0.000 1.019 178 V CA -0.804 61.368 62.300 -0.213 0.000 0.824 178 V CB 0.727 32.395 31.823 -0.258 0.000 1.072 178 V HN 0.657 nan 8.190 nan 0.000 0.448 179 K N 3.581 124.137 120.400 0.260 0.000 2.237 179 K HA 0.510 4.831 4.320 0.000 0.000 0.270 179 K C -0.751 175.975 176.600 0.210 0.000 1.015 179 K CA -0.444 56.013 56.287 0.283 0.000 0.949 179 K CB 1.264 33.969 32.500 0.342 0.000 0.976 179 K HN 0.523 nan 8.250 nan 0.000 0.472 180 L N 4.305 125.628 121.223 0.167 0.000 2.309 180 L HA 0.237 4.577 4.340 0.000 0.000 0.282 180 L C 0.212 177.133 176.870 0.085 0.000 1.036 180 L CA -0.169 54.739 54.840 0.114 0.000 0.806 180 L CB 1.267 43.378 42.059 0.088 0.000 1.220 180 L HN 0.895 nan 8.230 nan 0.000 0.429 181 N N 2.831 121.572 118.700 0.069 0.000 2.607 181 N HA 0.184 4.924 4.740 0.000 0.000 0.207 181 N C -0.661 174.872 175.510 0.039 0.000 1.040 181 N CA -0.248 52.833 53.050 0.051 0.000 0.947 181 N CB 0.500 39.017 38.487 0.050 0.000 1.293 181 N HN 0.523 nan 8.380 nan 0.000 0.446 182 R N 0.019 120.541 120.500 0.036 0.000 2.728 182 R HA 0.455 4.795 4.340 0.000 0.000 0.274 182 R C -1.892 174.423 176.300 0.025 0.000 1.030 182 R CA -0.691 55.426 56.100 0.027 0.000 0.876 182 R CB 0.934 31.249 30.300 0.025 0.000 1.259 182 R HN -0.124 nan 8.270 nan 0.000 0.468 183 I N 2.303 122.884 120.570 0.019 0.000 2.362 183 I HA 0.308 4.478 4.170 0.000 0.000 0.289 183 I C 0.002 176.129 176.117 0.017 0.000 0.994 183 I CA -1.036 60.274 61.300 0.016 0.000 1.158 183 I CB 1.617 39.623 38.000 0.010 0.000 1.315 183 I HN 0.307 nan 8.210 nan 0.000 0.451 184 L N 5.978 127.213 121.223 0.020 0.000 2.418 184 L HA 0.373 4.713 4.340 0.000 0.000 0.265 184 L C 0.367 177.248 176.870 0.019 0.000 1.143 184 L CA -0.328 54.525 54.840 0.021 0.000 0.809 184 L CB 0.692 42.767 42.059 0.026 0.000 1.124 184 L HN 0.600 nan 8.230 nan 0.000 0.456 185 K N 1.153 121.564 120.400 0.019 0.000 2.240 185 K HA 0.366 4.687 4.320 0.000 0.000 0.237 185 K C -1.468 175.143 176.600 0.019 0.000 1.027 185 K CA -0.646 55.651 56.287 0.017 0.000 0.937 185 K CB 1.224 33.733 32.500 0.015 0.000 1.171 185 K HN 0.756 nan 8.250 nan 0.000 0.479 186 D N 0.955 121.366 120.400 0.018 0.000 2.804 186 D HA 0.258 4.898 4.640 0.000 0.000 0.209 186 D C -1.068 175.242 176.300 0.017 0.000 1.314 186 D CA -0.515 53.496 54.000 0.019 0.000 0.894 186 D CB 1.645 42.458 40.800 0.021 0.000 1.615 186 D HN 0.571 nan 8.370 nan 0.000 0.571 187 E N 0.793 121.003 120.200 0.016 0.000 2.442 187 E HA 0.744 5.094 4.350 0.000 0.000 0.271 187 E C -1.494 175.114 176.600 0.014 0.000 1.002 187 E CA -0.934 55.474 56.400 0.014 0.000 0.864 187 E CB 2.583 32.291 29.700 0.013 0.000 1.573 187 E HN 0.480 nan 8.360 nan 0.000 0.456 188 I N 2.177 122.755 120.570 0.013 0.000 2.540 188 I HA 0.418 4.588 4.170 0.000 0.000 0.280 188 I C -2.598 173.525 176.117 0.011 0.000 1.083 188 I CA -1.752 59.555 61.300 0.012 0.000 1.080 188 I CB 1.527 39.534 38.000 0.012 0.000 1.205 188 I HN 0.376 nan 8.210 nan 0.000 0.459 189 P HA 0.431 nan 4.420 nan 0.000 0.292 189 P C 0.030 177.335 177.300 0.009 0.000 1.326 189 P CA -0.445 62.661 63.100 0.009 0.000 0.787 189 P CB 1.247 32.953 31.700 0.009 0.000 0.903 190 I N 0.938 121.513 120.570 0.008 0.000 4.033 190 I HA 0.140 4.310 4.170 0.000 0.000 0.296 190 I C 1.579 177.700 176.117 0.007 0.000 1.210 190 I CA 0.716 62.021 61.300 0.007 0.000 1.341 190 I CB -0.946 37.059 38.000 0.007 0.000 1.369 190 I HN 0.421 nan 8.210 nan 0.000 0.453 191 G N 1.023 109.827 108.800 0.006 0.000 2.832 191 G HA2 -0.027 3.933 3.960 0.000 0.000 0.187 191 G HA3 -0.027 3.933 3.960 0.000 0.000 0.187 191 G C -0.270 174.633 174.900 0.005 0.000 1.817 191 G CA 0.059 45.163 45.100 0.006 0.000 0.896 191 G HN 0.242 nan 8.290 nan 0.000 0.453 192 E N 1.779 121.982 120.200 0.005 0.000 1.936 192 E HA 0.305 4.655 4.350 0.000 0.000 0.267 192 E C -0.730 175.873 176.600 0.005 0.000 1.076 192 E CA -0.176 56.227 56.400 0.005 0.000 0.870 192 E CB 0.821 30.524 29.700 0.004 0.000 1.093 192 E HN 0.304 nan 8.360 nan 0.000 0.411 193 D N 0.000 120.403 120.400 0.005 0.000 6.856 193 D HA 0.000 4.640 4.640 0.000 0.000 0.175 193 D CA 0.000 54.003 54.000 0.006 0.000 0.868 193 D CB 0.000 40.804 40.800 0.006 0.000 0.688 193 D HN 0.000 nan 8.370 nan 0.000 0.683