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 1mcs_1_B DATA FIRST_RESID 1 DATA SEQUENCE PSALTQPPSA SGSLGQSVTI ScTGTSSDVG GYNYVSWYQQ HAGKAPKVII DATA SEQUENCE YEVNKRPSGV PDRFSGSKSG NTASLTVSGL QAEDEADYYc SSYEGSDNFV DATA SEQUENCE FGTGTKVTVL GQPKANPTVT LFPPSSEELQ ANKATLVcLI SDFYPGAVTV DATA SEQUENCE AWKADGSPVK AGVETTKPSK QSNNKYAASS YLSLTPEQWK SHRSYScQVT DATA SEQUENCE HEGSTVEKTV APTECS VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 P HA 0.000 nan 4.420 nan 0.000 0.216 1 P C 0.000 177.345 177.300 0.074 0.000 1.155 1 P CA 0.000 63.140 63.100 0.066 0.000 0.800 1 P CB 0.000 31.729 31.700 0.049 0.000 0.726 2 S N -0.705 115.033 115.700 0.064 0.000 3.009 2 S HA 0.302 4.772 4.470 0.000 0.000 0.243 2 S C 1.128 175.756 174.600 0.048 0.000 1.012 2 S CA 0.216 58.454 58.200 0.063 0.000 1.113 2 S CB -1.159 62.075 63.200 0.056 0.000 0.827 2 S HN 0.722 nan 8.310 nan 0.000 0.495 3 A N 0.765 123.612 122.820 0.045 0.000 2.215 3 A HA 0.447 4.767 4.320 0.000 0.000 0.208 3 A C 0.223 177.825 177.584 0.029 0.000 1.296 3 A CA 0.122 52.181 52.037 0.037 0.000 0.918 3 A CB -0.579 18.446 19.000 0.041 0.000 0.806 3 A HN 0.595 nan 8.150 nan 0.000 0.490 4 L N -0.393 120.843 121.223 0.023 0.000 2.580 4 L HA 0.326 4.666 4.340 0.000 0.000 0.266 4 L C -0.576 176.303 176.870 0.014 0.000 0.955 4 L CA -0.075 54.769 54.840 0.008 0.000 0.886 4 L CB 2.356 44.399 42.059 -0.026 0.000 1.263 4 L HN 0.085 nan 8.230 nan 0.000 0.406 5 T N 0.711 115.277 114.554 0.019 0.000 2.902 5 T HA 0.721 5.071 4.350 0.000 0.000 0.283 5 T C -0.484 174.233 174.700 0.027 0.000 1.009 5 T CA -0.811 61.302 62.100 0.023 0.000 1.051 5 T CB 1.926 70.809 68.868 0.025 0.000 0.999 5 T HN 0.448 nan 8.240 nan 0.000 0.474 6 Q N 1.232 121.045 119.800 0.021 0.000 2.375 6 Q HA 0.405 4.745 4.340 0.000 0.000 0.271 6 Q C -2.737 173.262 176.000 -0.003 0.000 1.074 6 Q CA -2.432 53.388 55.803 0.028 0.000 0.808 6 Q CB 2.107 30.859 28.738 0.023 0.000 1.327 6 Q HN 0.362 nan 8.270 nan 0.000 0.441 7 P HA -0.008 nan 4.420 nan 0.000 0.262 7 P C -2.211 175.041 177.300 -0.081 0.000 1.199 7 P CA -0.819 62.251 63.100 -0.050 0.000 0.763 7 P CB 0.348 32.007 31.700 -0.069 0.000 0.790 8 P HA -0.115 nan 4.420 nan 0.000 0.215 8 P C 0.319 177.531 177.300 -0.146 0.000 1.153 8 P CA 1.429 64.477 63.100 -0.087 0.000 0.853 8 P CB 0.318 31.993 31.700 -0.041 0.000 0.788 9 S N -1.155 114.432 115.700 -0.188 0.000 2.519 9 S HA 0.711 5.181 4.470 0.000 0.000 0.309 9 S C -1.125 173.321 174.600 -0.257 0.000 1.100 9 S CA -0.663 57.380 58.200 -0.263 0.000 1.059 9 S CB 0.433 63.415 63.200 -0.363 0.000 1.008 9 S HN 0.090 nan 8.310 nan 0.000 0.478 10 A N 3.269 125.935 122.820 -0.257 0.000 2.356 10 A HA 0.867 5.187 4.320 0.000 0.000 0.310 10 A C -0.401 177.028 177.584 -0.258 0.000 1.075 10 A CA -0.599 51.290 52.037 -0.247 0.000 0.746 10 A CB 1.335 20.183 19.000 -0.253 0.000 1.221 10 A HN 1.279 nan 8.150 nan 0.000 0.443 11 S N 1.134 116.704 115.700 -0.216 0.000 2.550 11 S HA 0.925 5.395 4.470 0.000 0.000 0.270 11 S C -0.116 174.407 174.600 -0.129 0.000 1.145 11 S CA 0.014 58.104 58.200 -0.183 0.000 0.852 11 S CB 1.377 64.465 63.200 -0.187 0.000 1.119 11 S HN 2.137 nan 8.310 nan 0.000 0.465 12 G N 0.840 109.581 108.800 -0.098 0.000 2.827 12 G HA2 0.767 4.727 3.960 0.000 0.000 0.202 12 G HA3 0.767 4.727 3.960 0.000 0.000 0.202 12 G C -1.047 173.838 174.900 -0.025 0.000 1.185 12 G CA -0.217 44.847 45.100 -0.060 0.000 0.920 12 G HN 1.275 nan 8.290 nan 0.000 0.550 13 S N -0.879 114.810 115.700 -0.018 0.000 2.806 13 S HA 0.590 5.060 4.470 0.000 0.000 0.306 13 S C -1.036 173.566 174.600 0.003 0.000 1.167 13 S CA -0.737 57.465 58.200 0.005 0.000 0.847 13 S CB 1.305 64.511 63.200 0.010 0.000 1.216 13 S HN 0.475 nan 8.310 nan 0.000 0.532 14 L N 2.544 123.776 121.223 0.014 0.000 2.536 14 L HA 0.417 4.757 4.340 0.000 0.000 0.282 14 L C 1.417 178.292 176.870 0.009 0.000 1.174 14 L CA 1.020 55.870 54.840 0.016 0.000 0.989 14 L CB -1.351 40.720 42.059 0.021 0.000 1.311 14 L HN 1.219 nan 8.230 nan 0.000 0.455 15 G N 2.542 111.344 108.800 0.003 0.000 3.134 15 G HA2 -0.173 3.787 3.960 0.000 0.000 0.195 15 G HA3 -0.173 3.787 3.960 0.000 0.000 0.195 15 G C 0.400 175.293 174.900 -0.012 0.000 1.054 15 G CA -0.656 44.444 45.100 -0.001 0.000 0.828 15 G HN 0.424 nan 8.290 nan 0.000 0.462 16 Q N 2.275 122.064 119.800 -0.018 0.000 2.255 16 Q HA 0.578 4.918 4.340 0.000 0.000 0.280 16 Q C 0.158 176.127 176.000 -0.051 0.000 1.068 16 Q CA 0.430 56.213 55.803 -0.034 0.000 0.911 16 Q CB 0.981 29.698 28.738 -0.035 0.000 1.157 16 Q HN 0.391 nan 8.270 nan 0.000 0.380 17 S N 1.475 117.141 115.700 -0.057 0.000 2.562 17 S HA 0.586 5.056 4.470 0.000 0.000 0.275 17 S C -0.647 173.884 174.600 -0.114 0.000 1.281 17 S CA -0.856 57.296 58.200 -0.081 0.000 1.045 17 S CB 1.035 64.196 63.200 -0.065 0.000 0.962 17 S HN 0.371 nan 8.310 nan 0.000 0.503 18 V N 2.808 122.623 119.914 -0.165 0.000 2.482 18 V HA 0.376 4.496 4.120 0.000 0.000 0.295 18 V C -0.142 175.801 176.094 -0.252 0.000 1.026 18 V CA -0.740 61.438 62.300 -0.204 0.000 0.856 18 V CB 1.600 33.278 31.823 -0.241 0.000 1.001 18 V HN 0.879 nan 8.190 nan 0.000 0.424 19 T N 6.400 120.830 114.554 -0.207 0.000 2.767 19 T HA 0.719 5.069 4.350 0.000 0.000 0.288 19 T C -0.168 174.406 174.700 -0.210 0.000 0.963 19 T CA -0.013 61.960 62.100 -0.211 0.000 1.019 19 T CB 0.887 69.670 68.868 -0.142 0.000 0.923 19 T HN 0.375 nan 8.240 nan 0.000 0.468 20 I N 1.854 122.264 120.570 -0.265 0.000 2.607 20 I HA 0.482 4.652 4.170 0.000 0.000 0.305 20 I C 0.420 176.517 176.117 -0.033 0.000 0.995 20 I CA -0.353 60.841 61.300 -0.176 0.000 1.148 20 I CB 1.934 39.782 38.000 -0.253 0.000 1.323 20 I HN 0.461 nan 8.210 nan 0.000 0.461 21 S N 2.329 118.090 115.700 0.101 0.000 2.532 21 S HA 0.462 4.932 4.470 0.000 0.000 0.299 21 S C -1.049 173.699 174.600 0.247 0.000 1.105 21 S CA -0.621 57.681 58.200 0.169 0.000 1.018 21 S CB 1.491 64.736 63.200 0.076 0.000 1.021 21 S HN 0.795 nan 8.310 nan 0.000 0.483 22 c N 3.871 122.635 118.600 0.272 0.000 2.335 22 c HA 0.719 5.289 4.570 0.000 0.000 0.318 22 c C 0.128 174.260 174.090 0.070 0.000 1.150 22 c CA -0.463 55.928 56.329 0.104 0.000 1.466 22 c CB -1.053 41.415 42.510 -0.070 0.000 2.024 22 c HN 0.756 nan 8.230 nan 0.000 0.429 23 T N 4.321 118.907 114.554 0.053 0.000 2.845 23 T HA 0.609 4.959 4.350 0.000 0.000 0.288 23 T C 0.604 175.322 174.700 0.030 0.000 0.980 23 T CA 0.051 62.177 62.100 0.044 0.000 1.071 23 T CB 1.414 70.305 68.868 0.038 0.000 0.941 23 T HN 1.062 nan 8.240 nan 0.000 0.487 24 G N 1.045 109.865 108.800 0.033 0.000 2.332 24 G HA2 0.394 4.354 3.960 0.000 0.000 0.310 24 G HA3 0.394 4.354 3.960 0.000 0.000 0.310 24 G C 0.861 175.781 174.900 0.034 0.000 1.123 24 G CA -0.475 44.644 45.100 0.031 0.000 0.873 24 G HN 0.675 nan 8.290 nan 0.000 0.460 25 T N 1.449 116.023 114.554 0.033 0.000 2.951 25 T HA -0.030 4.320 4.350 0.000 0.000 0.268 25 T C 1.725 176.447 174.700 0.036 0.000 1.073 25 T CA 0.820 62.940 62.100 0.033 0.000 1.134 25 T CB -0.125 68.763 68.868 0.033 0.000 0.884 25 T HN 0.437 nan 8.240 nan 0.000 0.479 26 S N 2.222 117.948 115.700 0.044 0.000 2.555 26 S HA 0.068 4.538 4.470 0.000 0.000 0.293 26 S C 0.524 175.151 174.600 0.046 0.000 1.248 26 S CA -0.204 58.028 58.200 0.053 0.000 1.096 26 S CB 0.588 63.836 63.200 0.080 0.000 0.881 26 S HN 0.234 nan 8.310 nan 0.000 0.498 27 S N 2.315 118.036 115.700 0.035 0.000 3.919 27 S HA 0.169 4.639 4.470 0.000 0.000 0.245 27 S C 0.615 175.227 174.600 0.020 0.000 1.344 27 S CA -0.184 58.031 58.200 0.024 0.000 0.896 27 S CB -0.610 62.601 63.200 0.017 0.000 1.557 27 S HN 0.905 nan 8.310 nan 0.000 0.468 28 D N 1.716 122.134 120.400 0.030 0.000 1.825 28 D HA -0.053 4.587 4.640 0.000 0.000 0.468 28 D C -0.000 176.331 176.300 0.053 0.000 1.150 28 D CA -0.220 53.793 54.000 0.022 0.000 1.197 28 D CB -0.249 40.584 40.800 0.055 0.000 2.044 28 D HN 0.289 nan 8.370 nan 0.000 0.452 29 V N 0.742 120.718 119.914 0.103 0.000 2.902 29 V HA 0.268 4.388 4.120 0.000 0.000 0.297 29 V C 1.735 177.884 176.094 0.092 0.000 1.230 29 V CA 2.461 64.838 62.300 0.129 0.000 1.344 29 V CB 0.496 32.376 31.823 0.096 0.000 0.889 29 V HN 0.899 nan 8.190 nan 0.000 0.515 30 G N 4.466 113.334 108.800 0.113 0.000 2.420 30 G HA2 -0.189 3.771 3.960 0.000 0.000 0.221 30 G HA3 -0.189 3.771 3.960 0.000 0.000 0.221 30 G C 0.878 175.817 174.900 0.066 0.000 1.117 30 G CA 0.137 45.283 45.100 0.078 0.000 0.657 30 G HN 1.933 nan 8.290 nan 0.000 0.512 31 G N -0.139 108.680 108.800 0.033 0.000 3.541 31 G HA2 0.527 4.487 3.960 0.000 0.000 0.253 31 G HA3 0.527 4.487 3.960 0.000 0.000 0.253 31 G C -0.528 174.306 174.900 -0.111 0.000 1.017 31 G CA 0.225 45.295 45.100 -0.050 0.000 1.832 31 G HN 0.660 nan 8.290 nan 0.000 0.649 32 Y N -1.412 118.929 120.300 0.068 0.000 2.661 32 Y HA 0.210 4.760 4.550 -0.000 0.000 0.339 32 Y C 0.173 176.117 175.900 0.073 0.000 1.186 32 Y CA -1.673 56.491 58.100 0.107 0.000 1.137 32 Y CB 0.955 39.484 38.460 0.115 0.000 1.354 32 Y HN 0.216 nan 8.280 nan 0.000 0.469 33 N N 0.392 119.313 118.700 0.368 0.000 2.297 33 N HA -0.014 4.726 4.740 0.000 0.000 0.208 33 N C 0.109 175.610 175.510 -0.014 0.000 1.176 33 N CA 0.107 53.212 53.050 0.091 0.000 0.882 33 N CB 0.474 38.953 38.487 -0.014 0.000 1.134 33 N HN 0.477 nan 8.380 nan 0.000 0.489 34 Y N 1.764 122.020 120.300 -0.074 0.000 2.663 34 Y HA 0.035 4.585 4.550 -0.000 0.000 0.342 34 Y C 0.539 176.239 175.900 -0.333 0.000 1.224 34 Y CA 0.184 58.117 58.100 -0.278 0.000 1.268 34 Y CB -0.372 37.791 38.460 -0.495 0.000 1.070 34 Y HN -0.166 nan 8.280 nan 0.000 0.491 35 V N 1.161 121.003 119.914 -0.119 0.000 2.585 35 V HA 0.072 4.192 4.120 0.000 0.000 0.296 35 V C 0.172 176.198 176.094 -0.114 0.000 1.035 35 V CA -0.020 62.183 62.300 -0.161 0.000 1.084 35 V CB 0.697 32.450 31.823 -0.117 0.000 0.953 35 V HN 0.324 nan 8.190 nan 0.000 0.483 36 S N 4.100 119.692 115.700 -0.181 0.000 2.538 36 S HA 0.607 5.077 4.470 0.000 0.000 0.288 36 S C -1.366 173.217 174.600 -0.028 0.000 1.108 36 S CA -0.894 57.297 58.200 -0.014 0.000 0.971 36 S CB 1.060 64.302 63.200 0.069 0.000 1.041 36 S HN 0.561 nan 8.310 nan 0.000 0.483 37 W N 1.967 123.380 121.300 0.189 0.000 2.391 37 W HA 0.539 5.199 4.660 -0.000 0.000 0.311 37 W C -1.173 175.518 176.519 0.286 0.000 1.087 37 W CA -0.452 57.045 57.345 0.254 0.000 1.209 37 W CB 0.893 30.445 29.460 0.153 0.000 1.273 37 W HN 0.606 nan 8.180 nan 0.000 0.482 38 Y N 2.595 123.070 120.300 0.292 0.000 2.356 38 Y HA 0.255 4.805 4.550 0.000 0.000 0.334 38 Y C 0.433 176.422 175.900 0.150 0.000 0.958 38 Y CA -1.917 56.308 58.100 0.209 0.000 1.196 38 Y CB 0.637 39.227 38.460 0.217 0.000 1.137 38 Y HN 0.438 nan 8.280 nan 0.000 0.485 39 Q N 1.629 121.470 119.800 0.069 0.000 2.256 39 Q HA 0.592 4.932 4.340 0.000 0.000 0.232 39 Q C -0.942 175.040 176.000 -0.030 0.000 0.965 39 Q CA -0.832 54.785 55.803 -0.310 0.000 0.908 39 Q CB 1.844 30.224 28.738 -0.596 0.000 1.209 39 Q HN 0.650 nan 8.270 nan 0.000 0.489 40 Q N 0.043 119.804 119.800 -0.065 0.000 2.309 40 Q HA 0.358 4.698 4.340 0.000 0.000 0.273 40 Q C -1.746 174.161 176.000 -0.156 0.000 1.040 40 Q CA -0.491 55.332 55.803 0.034 0.000 0.834 40 Q CB 1.735 30.583 28.738 0.183 0.000 1.345 40 Q HN 0.877 nan 8.270 nan 0.000 0.414 41 H N 0.311 119.443 119.070 0.103 0.000 2.585 41 H HA 0.711 5.267 4.556 0.000 0.000 0.338 41 H C -0.633 174.743 175.328 0.079 0.000 1.295 41 H CA -0.170 55.934 56.048 0.093 0.000 1.356 41 H CB 1.571 31.375 29.762 0.071 0.000 1.736 41 H HN 0.682 nan 8.280 nan 0.000 0.629 42 A N 0.807 123.758 122.820 0.220 0.000 2.666 42 A HA 0.438 4.758 4.320 0.000 0.000 0.301 42 A C 0.818 178.464 177.584 0.102 0.000 1.470 42 A CA 0.346 52.460 52.037 0.128 0.000 1.159 42 A CB -1.561 17.507 19.000 0.115 0.000 1.116 42 A HN 1.051 nan 8.150 nan 0.000 0.548 43 G N 1.470 110.319 108.800 0.083 0.000 2.368 43 G HA2 -0.173 3.787 3.960 0.000 0.000 0.290 43 G HA3 -0.173 3.787 3.960 0.000 0.000 0.290 43 G C -0.150 174.791 174.900 0.069 0.000 1.098 43 G CA 0.521 45.657 45.100 0.060 0.000 1.073 43 G HN 0.992 nan 8.290 nan 0.000 0.511 44 K N -0.445 120.006 120.400 0.085 0.000 2.469 44 K HA 0.853 5.173 4.320 0.000 0.000 0.268 44 K C 0.100 176.741 176.600 0.068 0.000 1.027 44 K CA -0.171 56.167 56.287 0.086 0.000 0.893 44 K CB 1.741 34.324 32.500 0.137 0.000 1.460 44 K HN 0.981 nan 8.250 nan 0.000 0.449 45 A N 1.996 124.851 122.820 0.059 0.000 2.340 45 A HA 0.522 4.842 4.320 0.000 0.000 0.268 45 A C -2.413 175.209 177.584 0.064 0.000 1.100 45 A CA -1.440 50.623 52.037 0.044 0.000 0.803 45 A CB -0.097 18.924 19.000 0.034 0.000 1.043 45 A HN 0.427 nan 8.150 nan 0.000 0.488 46 P HA 0.060 nan 4.420 nan 0.000 0.265 46 P C -0.610 176.750 177.300 0.100 0.000 1.187 46 P CA 0.339 63.510 63.100 0.118 0.000 0.766 46 P CB 0.339 32.137 31.700 0.164 0.000 0.820 47 K N 2.864 123.314 120.400 0.084 0.000 2.723 47 K HA 0.168 4.488 4.320 0.000 0.000 0.229 47 K C -0.331 176.245 176.600 -0.040 0.000 1.022 47 K CA -0.620 55.675 56.287 0.012 0.000 1.045 47 K CB 0.950 33.471 32.500 0.035 0.000 1.227 47 K HN 0.246 nan 8.250 nan 0.000 0.516 48 V N 4.144 123.956 119.914 -0.171 0.000 2.085 48 V HA -0.099 4.021 4.120 0.000 0.000 0.231 48 V C 1.466 177.510 176.094 -0.082 0.000 1.738 48 V CA 0.590 62.712 62.300 -0.296 0.000 1.660 48 V CB -2.072 29.499 31.823 -0.420 0.000 1.514 48 V HN 0.718 nan 8.190 nan 0.000 0.477 49 I N -1.492 119.087 120.570 0.016 0.000 2.800 49 I HA 0.107 4.277 4.170 0.000 0.000 0.266 49 I C 0.813 176.992 176.117 0.103 0.000 1.249 49 I CA 1.243 62.587 61.300 0.072 0.000 1.458 49 I CB -0.342 37.764 38.000 0.178 0.000 1.093 49 I HN 0.405 nan 8.210 nan 0.000 0.466 50 I N 0.100 120.753 120.570 0.139 0.000 2.692 50 I HA 0.329 4.499 4.170 0.000 0.000 0.293 50 I C -1.130 175.058 176.117 0.119 0.000 1.200 50 I CA -1.011 60.354 61.300 0.110 0.000 1.036 50 I CB 2.259 40.410 38.000 0.251 0.000 1.258 50 I HN 0.016 nan 8.210 nan 0.000 0.421 51 Y N 2.921 123.233 120.300 0.020 0.000 2.549 51 Y HA 0.515 5.065 4.550 0.000 0.000 0.339 51 Y C -0.112 175.757 175.900 -0.050 0.000 1.053 51 Y CA -1.675 56.399 58.100 -0.043 0.000 1.105 51 Y CB 0.486 38.897 38.460 -0.080 0.000 1.258 51 Y HN 0.637 nan 8.280 nan 0.000 0.478 52 E N 1.380 121.660 120.200 0.134 0.000 0.804 52 E HA -0.271 4.079 4.350 0.000 0.000 0.289 52 E C 0.565 177.158 176.600 -0.012 0.000 0.679 52 E CA 0.891 57.262 56.400 -0.048 0.000 1.015 52 E CB -1.146 28.399 29.700 -0.258 0.000 0.772 52 E HN 0.910 nan 8.360 nan 0.000 0.308 53 V N 2.264 122.193 119.914 0.026 0.000 0.474 53 V HA -0.518 3.602 4.120 0.000 0.000 0.092 53 V C 1.737 177.871 176.094 0.067 0.000 2.443 53 V CA 2.783 65.124 62.300 0.069 0.000 3.665 53 V CB -1.194 30.657 31.823 0.047 0.000 0.947 53 V HN 0.839 nan 8.190 nan 0.000 0.992 54 N N -1.456 117.244 118.700 0.000 0.000 2.516 54 N HA 0.099 4.839 4.740 0.000 0.000 0.197 54 N C 0.161 175.600 175.510 -0.118 0.000 1.064 54 N CA 0.066 53.097 53.050 -0.033 0.000 0.866 54 N CB 0.471 38.939 38.487 -0.032 0.000 1.255 54 N HN 0.527 nan 8.380 nan 0.000 0.447 55 K N 2.146 122.395 120.400 -0.251 0.000 2.262 55 K HA 0.315 4.635 4.320 0.000 0.000 0.282 55 K C -0.709 175.428 176.600 -0.772 0.000 1.066 55 K CA -0.311 55.677 56.287 -0.498 0.000 0.901 55 K CB 1.483 33.617 32.500 -0.610 0.000 1.089 55 K HN -0.007 nan 8.250 nan 0.000 0.476 56 R N 3.126 123.369 120.500 -0.428 0.000 2.537 56 R HA 0.108 4.448 4.340 0.000 0.000 0.280 56 R C -2.028 174.058 176.300 -0.357 0.000 1.058 56 R CA -1.096 54.819 56.100 -0.308 0.000 1.057 56 R CB -0.155 30.057 30.300 -0.146 0.000 0.973 56 R HN 0.460 nan 8.270 nan 0.000 0.438 57 P HA 0.122 nan 4.420 nan 0.000 0.282 57 P C -0.849 176.453 177.300 0.004 0.000 1.259 57 P CA -0.646 62.502 63.100 0.081 0.000 0.826 57 P CB 1.086 32.935 31.700 0.248 0.000 1.064 58 S N 0.423 116.136 115.700 0.023 0.000 2.702 58 S HA 0.239 4.709 4.470 0.000 0.000 0.314 58 S C 1.524 176.104 174.600 -0.034 0.000 1.244 58 S CA 1.315 59.510 58.200 -0.009 0.000 1.058 58 S CB -1.087 62.115 63.200 0.003 0.000 0.783 58 S HN 0.972 nan 8.310 nan 0.000 0.503 59 G N 1.720 110.488 108.800 -0.054 0.000 2.157 59 G HA2 -0.233 3.727 3.960 0.000 0.000 0.248 59 G HA3 -0.233 3.727 3.960 0.000 0.000 0.248 59 G C 0.002 174.826 174.900 -0.126 0.000 0.979 59 G CA -0.100 44.954 45.100 -0.077 0.000 0.650 59 G HN 0.774 nan 8.290 nan 0.000 0.529 60 V N 3.364 123.198 119.914 -0.133 0.000 2.334 60 V HA 0.395 4.515 4.120 0.000 0.000 0.267 60 V C -1.349 174.623 176.094 -0.204 0.000 1.040 60 V CA -1.502 60.669 62.300 -0.216 0.000 0.866 60 V CB 1.212 32.942 31.823 -0.155 0.000 1.019 60 V HN 0.237 nan 8.190 nan 0.000 0.468 61 P HA 0.067 nan 4.420 nan 0.000 0.264 61 P C 0.401 177.647 177.300 -0.090 0.000 1.193 61 P CA -0.119 62.883 63.100 -0.164 0.000 0.763 61 P CB 0.527 32.124 31.700 -0.172 0.000 0.810 62 D N 2.699 123.072 120.400 -0.045 0.000 2.424 62 D HA -0.228 4.412 4.640 0.000 0.000 0.221 62 D C 0.849 177.166 176.300 0.029 0.000 0.978 62 D CA 1.099 55.092 54.000 -0.012 0.000 0.971 62 D CB -0.471 40.319 40.800 -0.018 0.000 0.869 62 D HN 0.437 nan 8.370 nan 0.000 0.506 63 R N -1.776 118.768 120.500 0.074 0.000 2.543 63 R HA 0.316 4.656 4.340 0.000 0.000 0.323 63 R C -0.766 175.708 176.300 0.290 0.000 1.002 63 R CA -0.578 55.597 56.100 0.125 0.000 1.106 63 R CB -0.389 29.972 30.300 0.102 0.000 1.280 63 R HN -0.055 nan 8.270 nan 0.000 0.549 64 F N 0.906 120.828 119.950 -0.047 0.000 2.436 64 F HA 0.637 5.164 4.527 0.000 0.000 0.340 64 F C 0.091 175.838 175.800 -0.088 0.000 1.113 64 F CA -1.310 56.652 58.000 -0.063 0.000 1.022 64 F CB 1.937 40.911 39.000 -0.043 0.000 1.128 64 F HN 0.019 nan 8.300 nan 0.000 0.466 65 S N 0.761 116.460 115.700 -0.002 0.000 2.632 65 S HA 0.917 5.387 4.470 0.000 0.000 0.289 65 S C -0.363 174.175 174.600 -0.104 0.000 1.115 65 S CA -1.053 57.121 58.200 -0.042 0.000 0.889 65 S CB 2.105 65.275 63.200 -0.050 0.000 1.116 65 S HN 0.842 nan 8.310 nan 0.000 0.486 66 G N 0.362 109.136 108.800 -0.044 0.000 2.662 66 G HA2 0.647 4.607 3.960 0.000 0.000 0.302 66 G HA3 0.647 4.607 3.960 0.000 0.000 0.302 66 G C -1.272 173.648 174.900 0.032 0.000 1.389 66 G CA -0.644 44.464 45.100 0.014 0.000 0.998 66 G HN 0.692 nan 8.290 nan 0.000 0.502 67 S N 0.442 116.181 115.700 0.065 0.000 2.537 67 S HA 0.718 5.188 4.470 0.000 0.000 0.270 67 S C -1.008 173.646 174.600 0.091 0.000 1.142 67 S CA -0.984 57.248 58.200 0.053 0.000 0.870 67 S CB 2.513 65.724 63.200 0.018 0.000 1.112 67 S HN 0.774 nan 8.310 nan 0.000 0.466 68 K N 1.069 121.514 120.400 0.075 0.000 2.581 68 K HA 0.555 4.875 4.320 0.000 0.000 0.249 68 K C -1.742 174.894 176.600 0.060 0.000 0.966 68 K CA -0.179 56.158 56.287 0.082 0.000 0.811 68 K CB 1.772 34.328 32.500 0.094 0.000 1.223 68 K HN 0.591 nan 8.250 nan 0.000 0.438 69 S N 2.253 117.986 115.700 0.055 0.000 2.521 69 S HA 0.669 5.139 4.470 0.000 0.000 0.295 69 S C 0.551 175.178 174.600 0.043 0.000 1.098 69 S CA 0.658 58.884 58.200 0.042 0.000 0.999 69 S CB 1.359 64.578 63.200 0.032 0.000 1.034 69 S HN 0.996 nan 8.310 nan 0.000 0.483 70 G N 4.921 113.745 108.800 0.040 0.000 3.434 70 G HA2 -0.409 3.551 3.960 0.000 0.000 0.343 70 G HA3 -0.409 3.551 3.960 0.000 0.000 0.343 70 G C 0.643 175.571 174.900 0.046 0.000 1.240 70 G CA 1.455 46.577 45.100 0.038 0.000 0.996 70 G HN 0.756 nan 8.290 nan 0.000 0.650 71 N N -1.044 117.683 118.700 0.045 0.000 2.445 71 N HA 0.225 4.965 4.740 0.000 0.000 0.204 71 N C 0.016 175.559 175.510 0.054 0.000 1.098 71 N CA 0.589 53.668 53.050 0.048 0.000 0.859 71 N CB 0.747 39.258 38.487 0.040 0.000 1.249 71 N HN 0.392 nan 8.380 nan 0.000 0.462 72 T N 1.565 116.153 114.554 0.057 0.000 2.723 72 T HA 0.479 4.829 4.350 0.000 0.000 0.297 72 T C 0.074 174.831 174.700 0.095 0.000 0.925 72 T CA -0.430 61.713 62.100 0.072 0.000 1.030 72 T CB 0.866 69.771 68.868 0.062 0.000 0.905 72 T HN 0.171 nan 8.240 nan 0.000 0.502 73 A N 3.758 126.651 122.820 0.123 0.000 2.332 73 A HA 0.732 5.052 4.320 0.000 0.000 0.258 73 A C 0.360 178.119 177.584 0.293 0.000 1.087 73 A CA -0.423 51.732 52.037 0.196 0.000 0.802 73 A CB 0.509 19.611 19.000 0.170 0.000 1.042 73 A HN 0.718 nan 8.150 nan 0.000 0.489 74 S N -1.060 114.836 115.700 0.326 0.000 2.550 74 S HA 0.605 5.075 4.470 0.000 0.000 0.270 74 S C -1.442 173.129 174.600 -0.048 0.000 1.145 74 S CA -0.445 57.858 58.200 0.171 0.000 0.852 74 S CB 1.548 64.775 63.200 0.045 0.000 1.119 74 S HN 1.371 nan 8.310 nan 0.000 0.465 75 L N 1.275 122.239 121.223 -0.432 0.000 2.422 75 L HA 0.890 5.230 4.340 0.000 0.000 0.264 75 L C -1.229 175.338 176.870 -0.506 0.000 0.984 75 L CA 0.145 54.529 54.840 -0.761 0.000 0.819 75 L CB 2.115 43.126 42.059 -1.747 0.000 1.330 75 L HN 0.618 nan 8.230 nan 0.000 0.410 76 T N 3.586 117.902 114.554 -0.396 0.000 2.847 76 T HA 0.512 4.862 4.350 0.000 0.000 0.291 76 T C -0.694 173.795 174.700 -0.352 0.000 0.998 76 T CA -0.447 61.465 62.100 -0.313 0.000 0.967 76 T CB 1.440 70.196 68.868 -0.187 0.000 0.954 76 T HN 0.447 nan 8.240 nan 0.000 0.441 77 V N 3.479 123.134 119.914 -0.432 0.000 2.427 77 V HA 0.144 4.264 4.120 0.000 0.000 0.268 77 V C 0.934 176.929 176.094 -0.164 0.000 1.046 77 V CA 0.000 62.059 62.300 -0.402 0.000 0.970 77 V CB 1.025 32.574 31.823 -0.456 0.000 1.001 77 V HN 1.049 nan 8.190 nan 0.000 0.476 78 S N 3.396 119.065 115.700 -0.051 0.000 2.614 78 S HA 0.385 4.855 4.470 0.000 0.000 0.230 78 S C 0.851 175.446 174.600 -0.008 0.000 0.952 78 S CA 0.450 58.631 58.200 -0.032 0.000 0.949 78 S CB 0.451 63.645 63.200 -0.011 0.000 0.786 78 S HN 1.088 nan 8.310 nan 0.000 0.478 79 G N 1.549 110.349 108.800 0.001 0.000 3.716 79 G HA2 0.144 4.104 3.960 0.000 0.000 0.243 79 G HA3 0.144 4.104 3.960 0.000 0.000 0.243 79 G C -0.716 174.200 174.900 0.026 0.000 3.921 79 G CA -0.743 44.363 45.100 0.010 0.000 0.492 79 G HN 0.183 nan 8.290 nan 0.000 0.256 80 L N 1.123 122.346 121.223 -0.001 0.000 2.615 80 L HA 0.195 4.535 4.340 0.000 0.000 0.284 80 L C -0.021 176.872 176.870 0.039 0.000 1.237 80 L CA 1.179 56.027 54.840 0.012 0.000 0.905 80 L CB 0.592 42.632 42.059 -0.033 0.000 1.149 80 L HN 0.469 nan 8.230 nan 0.000 0.499 81 Q N 2.813 122.656 119.800 0.072 0.000 2.387 81 Q HA 0.390 4.730 4.340 0.000 0.000 0.273 81 Q C 0.699 176.750 176.000 0.084 0.000 1.089 81 Q CA -0.080 55.766 55.803 0.072 0.000 0.824 81 Q CB 1.861 30.647 28.738 0.079 0.000 1.367 81 Q HN 0.762 nan 8.270 nan 0.000 0.443 82 A N 1.858 124.719 122.820 0.068 0.000 1.873 82 A HA -0.238 4.082 4.320 0.000 0.000 0.219 82 A C 1.261 178.906 177.584 0.101 0.000 1.269 82 A CA 1.879 53.958 52.037 0.070 0.000 0.671 82 A CB -0.241 18.791 19.000 0.054 0.000 0.842 82 A HN 0.632 nan 8.150 nan 0.000 0.460 83 E N 0.489 120.756 120.200 0.112 0.000 2.321 83 E HA 0.041 4.391 4.350 0.000 0.000 0.189 83 E C 0.223 177.008 176.600 0.309 0.000 1.125 83 E CA 0.061 56.560 56.400 0.166 0.000 1.005 83 E CB -0.374 29.356 29.700 0.050 0.000 1.140 83 E HN 0.522 nan 8.360 nan 0.000 0.457 84 D N 0.282 120.842 120.400 0.267 0.000 2.347 84 D HA -0.069 4.571 4.640 0.000 0.000 0.215 84 D C 0.086 176.555 176.300 0.282 0.000 0.976 84 D CA 0.243 54.454 54.000 0.352 0.000 0.884 84 D CB 0.183 41.154 40.800 0.284 0.000 0.915 84 D HN 0.258 nan 8.370 nan 0.000 0.526 85 E N 0.833 121.161 120.200 0.214 0.000 2.614 85 E HA 0.238 4.588 4.350 0.000 0.000 0.245 85 E C -0.232 176.429 176.600 0.102 0.000 1.039 85 E CA 0.270 56.745 56.400 0.125 0.000 0.948 85 E CB 0.411 30.180 29.700 0.114 0.000 0.937 85 E HN 0.116 nan 8.360 nan 0.000 0.498 86 A N 4.078 126.927 122.820 0.047 0.000 2.569 86 A HA 0.266 4.586 4.320 0.000 0.000 0.292 86 A C -1.711 175.986 177.584 0.188 0.000 1.032 86 A CA -1.065 50.980 52.037 0.013 0.000 0.669 86 A CB 1.102 20.000 19.000 -0.171 0.000 1.290 86 A HN 0.444 nan 8.150 nan 0.000 0.422 87 D N 1.435 121.926 120.400 0.151 0.000 2.316 87 D HA 0.509 5.149 4.640 0.000 0.000 0.245 87 D C -1.206 175.284 176.300 0.317 0.000 1.171 87 D CA 0.692 54.775 54.000 0.137 0.000 0.856 87 D CB 0.223 41.049 40.800 0.044 0.000 1.090 87 D HN 0.295 nan 8.370 nan 0.000 0.476 88 Y N 2.054 122.317 120.300 -0.062 0.000 2.353 88 Y HA 0.312 4.862 4.550 0.000 0.000 0.340 88 Y C -0.279 175.680 175.900 0.097 0.000 0.972 88 Y CA -1.003 57.193 58.100 0.161 0.000 1.157 88 Y CB 0.052 38.624 38.460 0.187 0.000 1.157 88 Y HN 0.299 nan 8.280 nan 0.000 0.495 89 Y N 1.497 121.999 120.300 0.338 0.000 2.488 89 Y HA 0.578 5.128 4.550 0.000 0.000 0.325 89 Y C 0.325 176.204 175.900 -0.035 0.000 1.204 89 Y CA -1.552 56.643 58.100 0.157 0.000 1.229 89 Y CB 1.277 39.792 38.460 0.092 0.000 1.274 89 Y HN 0.641 nan 8.280 nan 0.000 0.493 90 c N -0.490 118.019 118.600 -0.152 0.000 2.396 90 c HA 0.851 5.421 4.570 0.000 0.000 0.321 90 c C -0.270 173.545 174.090 -0.458 0.000 1.233 90 c CA -0.659 55.305 56.329 -0.608 0.000 1.440 90 c CB 0.456 42.360 42.510 -1.009 0.000 2.110 90 c HN 0.732 nan 8.230 nan 0.000 0.473 91 S N 1.779 117.148 115.700 -0.552 0.000 2.608 91 S HA 0.820 5.290 4.470 0.000 0.000 0.291 91 S C -0.314 174.001 174.600 -0.475 0.000 1.146 91 S CA -0.218 57.534 58.200 -0.747 0.000 1.043 91 S CB 1.497 64.111 63.200 -0.978 0.000 1.037 91 S HN 1.067 nan 8.310 nan 0.000 0.520 92 S N 1.585 117.018 115.700 -0.445 0.000 2.677 92 S HA 0.348 4.818 4.470 0.000 0.000 0.283 92 S C -0.097 174.304 174.600 -0.332 0.000 1.159 92 S CA -0.521 57.450 58.200 -0.382 0.000 1.001 92 S CB 0.537 63.577 63.200 -0.266 0.000 1.032 92 S HN 0.740 nan 8.310 nan 0.000 0.487 93 Y N 3.462 123.353 120.300 -0.682 0.000 2.384 93 Y HA -0.122 4.428 4.550 -0.000 0.000 0.289 93 Y C 1.689 177.469 175.900 -0.201 0.000 1.152 93 Y CA 2.206 59.897 58.100 -0.682 0.000 1.258 93 Y CB -0.324 37.578 38.460 -0.930 0.000 0.979 93 Y HN 0.977 nan 8.280 nan 0.000 0.549 94 E N -1.523 118.808 120.200 0.219 0.000 4.773 94 E HA -0.340 4.010 4.350 0.000 0.000 0.186 94 E C 1.440 178.163 176.600 0.205 0.000 1.374 94 E CA 2.632 59.244 56.400 0.355 0.000 2.209 94 E CB -1.513 28.302 29.700 0.191 0.000 1.921 94 E HN 0.604 nan 8.360 nan 0.000 0.303 95 G N -3.508 105.332 108.800 0.067 0.000 3.432 95 G HA2 0.484 4.444 3.960 0.000 0.000 0.124 95 G HA3 0.484 4.444 3.960 0.000 0.000 0.124 95 G C -0.545 174.281 174.900 -0.124 0.000 1.237 95 G CA 0.462 45.518 45.100 -0.073 0.000 1.347 95 G HN 0.473 nan 8.290 nan 0.000 0.654 96 S N 0.118 115.872 115.700 0.090 0.000 2.669 96 S HA 0.455 4.925 4.470 0.000 0.000 0.304 96 S C -1.119 173.494 174.600 0.022 0.000 1.021 96 S CA 0.112 58.442 58.200 0.217 0.000 0.854 96 S CB 1.159 64.418 63.200 0.099 0.000 1.048 96 S HN 0.645 nan 8.310 nan 0.000 0.452 97 D N 0.969 121.269 120.400 -0.167 0.000 2.981 97 D HA -0.130 4.510 4.640 0.000 0.000 0.203 97 D C -0.493 175.733 176.300 -0.124 0.000 1.049 97 D CA 0.720 54.606 54.000 -0.189 0.000 1.003 97 D CB -0.788 39.959 40.800 -0.089 0.000 1.085 97 D HN 0.529 nan 8.370 nan 0.000 0.432 98 N N -0.081 118.613 118.700 -0.010 0.000 2.655 98 N HA 0.185 4.925 4.740 0.000 0.000 0.277 98 N C -1.773 174.038 175.510 0.502 0.000 1.177 98 N CA -0.234 52.907 53.050 0.151 0.000 0.882 98 N CB 0.884 39.436 38.487 0.108 0.000 1.481 98 N HN -0.161 nan 8.380 nan 0.000 0.547 99 F N 1.795 121.772 119.950 0.044 0.000 2.810 99 F HA 0.250 4.777 4.527 -0.000 0.000 0.373 99 F C 0.258 176.035 175.800 -0.040 0.000 1.174 99 F CA -1.158 56.849 58.000 0.010 0.000 1.141 99 F CB 0.911 39.944 39.000 0.056 0.000 1.420 99 F HN 0.018 nan 8.300 nan 0.000 0.518 100 V N 0.034 119.971 119.914 0.039 0.000 2.667 100 V HA 0.763 4.883 4.120 0.000 0.000 0.308 100 V C -0.904 175.104 176.094 -0.144 0.000 1.048 100 V CA -0.798 61.535 62.300 0.055 0.000 0.928 100 V CB 2.152 34.024 31.823 0.082 0.000 1.004 100 V HN 0.267 nan 8.190 nan 0.000 0.444 101 F N 1.737 121.648 119.950 -0.064 0.000 2.523 101 F HA 0.854 5.381 4.527 -0.000 0.000 0.329 101 F C 1.207 176.976 175.800 -0.051 0.000 1.061 101 F CA 0.036 57.973 58.000 -0.105 0.000 0.967 101 F CB 1.652 40.574 39.000 -0.131 0.000 1.218 101 F HN 0.917 nan 8.300 nan 0.000 0.480 102 G N -0.220 108.653 108.800 0.120 0.000 2.651 102 G HA2 0.343 4.303 3.960 0.000 0.000 0.260 102 G HA3 0.343 4.303 3.960 0.000 0.000 0.260 102 G C 0.377 175.357 174.900 0.134 0.000 1.216 102 G CA -0.471 44.669 45.100 0.065 0.000 0.913 102 G HN 0.651 nan 8.290 nan 0.000 0.535 103 T N -0.317 114.268 114.554 0.052 0.000 3.129 103 T HA 0.416 4.766 4.350 0.000 0.000 0.251 103 T C 1.044 175.681 174.700 -0.105 0.000 1.117 103 T CA 0.868 62.990 62.100 0.037 0.000 1.034 103 T CB -0.393 68.489 68.868 0.022 0.000 0.968 103 T HN 1.823 nan 8.240 nan 0.000 0.526 104 G N 1.194 109.829 108.800 -0.274 0.000 3.039 104 G HA2 -0.097 3.863 3.960 0.000 0.000 0.686 104 G HA3 -0.097 3.863 3.960 0.000 0.000 0.686 104 G C -0.152 174.551 174.900 -0.328 0.000 1.066 104 G CA -0.595 44.063 45.100 -0.736 0.000 0.774 104 G HN 0.246 nan 8.290 nan 0.000 0.591 105 T N 1.328 115.745 114.554 -0.228 0.000 3.204 105 T HA 0.769 5.119 4.350 0.000 0.000 0.312 105 T C 0.486 175.075 174.700 -0.184 0.000 1.254 105 T CA 0.115 62.126 62.100 -0.149 0.000 0.913 105 T CB 0.775 69.589 68.868 -0.091 0.000 2.143 105 T HN 0.737 nan 8.240 nan 0.000 0.569 106 K N 0.838 121.113 120.400 -0.208 0.000 2.535 106 K HA 0.300 4.620 4.320 0.000 0.000 0.310 106 K C -1.897 174.535 176.600 -0.281 0.000 1.178 106 K CA -0.195 55.968 56.287 -0.206 0.000 1.052 106 K CB 1.230 33.608 32.500 -0.205 0.000 1.364 106 K HN 0.237 nan 8.250 nan 0.000 0.475 107 V N 3.667 123.374 119.914 -0.345 0.000 2.405 107 V HA 0.183 4.303 4.120 0.000 0.000 0.264 107 V C 0.124 176.086 176.094 -0.220 0.000 1.048 107 V CA 0.138 62.219 62.300 -0.364 0.000 0.966 107 V CB 0.984 32.492 31.823 -0.525 0.000 1.015 107 V HN 0.655 nan 8.190 nan 0.000 0.477 108 T N 4.638 119.061 114.554 -0.219 0.000 2.829 108 T HA 0.521 4.871 4.350 0.000 0.000 0.282 108 T C -0.155 174.480 174.700 -0.109 0.000 0.990 108 T CA -0.528 61.466 62.100 -0.176 0.000 1.028 108 T CB 1.756 70.456 68.868 -0.279 0.000 0.951 108 T HN 0.290 nan 8.240 nan 0.000 0.460 109 V N 4.434 124.324 119.914 -0.039 0.000 2.406 109 V HA 0.271 4.391 4.120 0.000 0.000 0.272 109 V C 0.263 176.404 176.094 0.078 0.000 1.043 109 V CA -0.824 61.482 62.300 0.011 0.000 0.915 109 V CB 0.372 32.212 31.823 0.028 0.000 0.988 109 V HN 0.716 nan 8.190 nan 0.000 0.466 110 L N 4.692 125.979 121.223 0.107 0.000 2.360 110 L HA 0.590 4.930 4.340 0.000 0.000 0.276 110 L C 0.928 177.898 176.870 0.166 0.000 1.121 110 L CA 0.248 55.236 54.840 0.247 0.000 0.845 110 L CB 0.473 42.672 42.059 0.234 0.000 1.143 110 L HN 0.800 nan 8.230 nan 0.000 0.452 111 G N 3.390 112.299 108.800 0.182 0.000 4.142 111 G HA2 0.497 4.457 3.960 0.000 0.000 0.310 111 G HA3 0.497 4.457 3.960 0.000 0.000 0.310 111 G C -0.752 174.103 174.900 -0.074 0.000 1.384 111 G CA -0.040 45.094 45.100 0.057 0.000 0.838 111 G HN 0.569 nan 8.290 nan 0.000 0.512 112 Q N -0.331 119.373 119.800 -0.161 0.000 2.983 112 Q HA 0.065 4.405 4.340 0.000 0.000 0.247 112 Q C -3.087 172.757 176.000 -0.259 0.000 0.970 112 Q CA -0.886 54.706 55.803 -0.352 0.000 0.869 112 Q CB 1.373 29.617 28.738 -0.824 0.000 2.094 112 Q HN 0.332 nan 8.270 nan 0.000 0.563 113 P HA 0.254 nan 4.420 nan 0.000 0.282 113 P C -1.081 176.232 177.300 0.021 0.000 1.249 113 P CA -0.363 62.709 63.100 -0.048 0.000 0.806 113 P CB 0.616 32.300 31.700 -0.027 0.000 0.984 114 K N 1.002 121.502 120.400 0.166 0.000 2.380 114 K HA 0.476 4.796 4.320 0.000 0.000 0.267 114 K C -0.204 176.543 176.600 0.246 0.000 0.990 114 K CA 0.079 56.553 56.287 0.313 0.000 0.946 114 K CB 0.337 32.978 32.500 0.236 0.000 0.937 114 K HN 0.537 nan 8.250 nan 0.000 0.491 115 A N 3.045 126.060 122.820 0.325 0.000 2.442 115 A HA 0.274 4.594 4.320 0.000 0.000 0.284 115 A C -0.853 176.804 177.584 0.122 0.000 1.058 115 A CA -0.970 51.189 52.037 0.204 0.000 0.738 115 A CB 0.683 19.809 19.000 0.210 0.000 1.242 115 A HN 0.635 nan 8.150 nan 0.000 0.421 116 N N 2.410 121.161 118.700 0.084 0.000 2.513 116 N HA 0.458 5.198 4.740 0.000 0.000 0.274 116 N C -2.500 172.969 175.510 -0.068 0.000 1.189 116 N CA -1.168 51.890 53.050 0.014 0.000 0.975 116 N CB 0.573 39.114 38.487 0.090 0.000 1.157 116 N HN 0.348 nan 8.380 nan 0.000 0.465 117 P HA 0.085 nan 4.420 nan 0.000 0.272 117 P C -0.420 176.797 177.300 -0.138 0.000 1.248 117 P CA 0.220 63.190 63.100 -0.216 0.000 0.799 117 P CB 0.457 32.005 31.700 -0.253 0.000 0.997 118 T N 0.240 114.689 114.554 -0.174 0.000 3.209 118 T HA 0.246 4.596 4.350 0.000 0.000 0.366 118 T C -0.698 173.929 174.700 -0.121 0.000 1.293 118 T CA -0.358 61.677 62.100 -0.109 0.000 1.417 118 T CB -0.171 68.651 68.868 -0.076 0.000 1.013 118 T HN 0.013 nan 8.240 nan 0.000 0.572 119 V N 3.152 122.999 119.914 -0.111 0.000 2.364 119 V HA 0.251 4.371 4.120 0.000 0.000 0.252 119 V C 0.741 176.799 176.094 -0.059 0.000 1.075 119 V CA -0.382 61.858 62.300 -0.101 0.000 1.033 119 V CB -0.324 31.434 31.823 -0.109 0.000 1.116 119 V HN 0.667 nan 8.190 nan 0.000 0.488 120 T N 6.973 121.524 114.554 -0.005 0.000 2.832 120 T HA 0.425 4.775 4.350 0.000 0.000 0.313 120 T C -0.224 174.544 174.700 0.113 0.000 1.035 120 T CA -0.269 61.845 62.100 0.023 0.000 0.950 120 T CB 0.825 69.744 68.868 0.084 0.000 0.984 120 T HN 0.453 nan 8.240 nan 0.000 0.486 121 L N 4.049 125.266 121.223 -0.010 0.000 2.439 121 L HA 0.601 4.941 4.340 0.000 0.000 0.269 121 L C -1.154 175.708 176.870 -0.013 0.000 1.179 121 L CA -0.127 54.744 54.840 0.051 0.000 0.828 121 L CB -0.122 41.911 42.059 -0.044 0.000 1.106 121 L HN 0.412 nan 8.230 nan 0.000 0.467 122 F N 4.547 124.503 119.950 0.010 0.000 2.563 122 F HA 0.723 5.250 4.527 0.000 0.000 0.316 122 F C -2.152 173.627 175.800 -0.035 0.000 1.076 122 F CA -1.566 56.431 58.000 -0.004 0.000 0.921 122 F CB 1.851 40.845 39.000 -0.011 0.000 1.209 122 F HN 0.441 nan 8.300 nan 0.000 0.462 123 P HA 0.411 nan 4.420 nan 0.000 0.289 123 P C -2.900 174.344 177.300 -0.094 0.000 1.302 123 P CA -2.608 60.455 63.100 -0.063 0.000 0.923 123 P CB 1.348 33.087 31.700 0.066 0.000 1.238 124 P HA 0.054 nan 4.420 nan 0.000 0.261 124 P C 0.423 177.700 177.300 -0.039 0.000 1.203 124 P CA 0.440 63.392 63.100 -0.248 0.000 0.767 124 P CB -0.075 31.333 31.700 -0.487 0.000 0.785 125 S N 2.816 118.502 115.700 -0.024 0.000 2.563 125 S HA 0.014 4.484 4.470 0.000 0.000 0.284 125 S C 1.566 176.189 174.600 0.037 0.000 1.331 125 S CA 0.161 58.374 58.200 0.021 0.000 1.047 125 S CB 0.158 63.360 63.200 0.004 0.000 0.859 125 S HN 0.459 nan 8.310 nan 0.000 0.514 126 S N 4.024 119.757 115.700 0.054 0.000 2.359 126 S HA -0.155 4.315 4.470 0.000 0.000 0.222 126 S C 1.572 176.194 174.600 0.036 0.000 1.038 126 S CA 1.379 59.613 58.200 0.056 0.000 1.051 126 S CB -0.857 62.374 63.200 0.052 0.000 0.944 126 S HN 0.804 nan 8.310 nan 0.000 0.433 127 E N 1.383 121.596 120.200 0.022 0.000 2.110 127 E HA -0.109 4.241 4.350 0.000 0.000 0.193 127 E C 2.067 178.669 176.600 0.003 0.000 0.988 127 E CA 1.354 57.761 56.400 0.011 0.000 0.804 127 E CB -0.463 29.241 29.700 0.005 0.000 0.745 127 E HN 0.813 nan 8.360 nan 0.000 0.458 128 E N 0.279 120.477 120.200 -0.004 0.000 2.058 128 E HA -0.198 4.152 4.350 0.000 0.000 0.194 128 E C 1.792 178.387 176.600 -0.008 0.000 0.997 128 E CA 1.402 57.789 56.400 -0.022 0.000 0.801 128 E CB -0.342 29.332 29.700 -0.043 0.000 0.746 128 E HN 0.260 nan 8.360 nan 0.000 0.450 129 L N 0.193 121.427 121.223 0.019 0.000 2.275 129 L HA -0.086 4.254 4.340 0.000 0.000 0.215 129 L C 2.516 179.408 176.870 0.037 0.000 1.119 129 L CA 0.891 55.760 54.840 0.048 0.000 0.790 129 L CB -0.189 41.929 42.059 0.100 0.000 0.919 129 L HN 0.199 nan 8.230 nan 0.000 0.443 130 Q N -0.212 119.603 119.800 0.025 0.000 2.488 130 Q HA 0.003 4.343 4.340 0.000 0.000 0.211 130 Q C 1.689 177.696 176.000 0.011 0.000 0.967 130 Q CA 0.947 56.762 55.803 0.019 0.000 0.926 130 Q CB 0.147 28.895 28.738 0.016 0.000 0.992 130 Q HN 0.453 nan 8.270 nan 0.000 0.506 131 A N -0.459 122.364 122.820 0.006 0.000 2.430 131 A HA 0.192 4.512 4.320 0.000 0.000 0.243 131 A C 0.456 178.042 177.584 0.002 0.000 1.254 131 A CA 0.136 52.173 52.037 -0.000 0.000 0.914 131 A CB 0.211 19.204 19.000 -0.011 0.000 0.998 131 A HN 0.382 nan 8.150 nan 0.000 0.515 132 N N -0.419 118.288 118.700 0.012 0.000 2.818 132 N HA -0.122 4.618 4.740 0.000 0.000 0.250 132 N C -0.844 174.672 175.510 0.011 0.000 1.108 132 N CA 0.995 54.056 53.050 0.017 0.000 0.745 132 N CB -1.131 37.363 38.487 0.012 0.000 1.104 132 N HN 0.651 nan 8.380 nan 0.000 0.557 133 K N 0.227 120.628 120.400 0.002 0.000 2.413 133 K HA 0.672 4.992 4.320 0.000 0.000 0.257 133 K C -0.793 175.783 176.600 -0.040 0.000 0.946 133 K CA -0.388 55.884 56.287 -0.025 0.000 0.823 133 K CB 1.772 34.244 32.500 -0.047 0.000 1.109 133 K HN 0.202 nan 8.250 nan 0.000 0.427 134 A N 2.588 125.371 122.820 -0.062 0.000 2.363 134 A HA 0.453 4.773 4.320 0.000 0.000 0.296 134 A C -0.729 176.702 177.584 -0.255 0.000 1.237 134 A CA -0.525 51.425 52.037 -0.145 0.000 0.773 134 A CB 0.948 19.923 19.000 -0.043 0.000 1.153 134 A HN 0.508 nan 8.150 nan 0.000 0.473 135 T N 4.106 118.477 114.554 -0.305 0.000 2.792 135 T HA 0.541 4.891 4.350 0.000 0.000 0.280 135 T C -0.360 174.126 174.700 -0.357 0.000 0.990 135 T CA -0.423 61.474 62.100 -0.339 0.000 0.960 135 T CB 0.811 69.478 68.868 -0.334 0.000 0.939 135 T HN 0.435 nan 8.240 nan 0.000 0.439 136 L N 3.381 124.386 121.223 -0.362 0.000 2.322 136 L HA 0.700 5.040 4.340 0.000 0.000 0.279 136 L C -0.201 176.710 176.870 0.067 0.000 1.036 136 L CA -0.852 53.891 54.840 -0.162 0.000 0.807 136 L CB 1.499 43.495 42.059 -0.104 0.000 1.226 136 L HN 0.371 nan 8.230 nan 0.000 0.433 137 V N 1.730 121.769 119.914 0.207 0.000 2.656 137 V HA 0.306 4.426 4.120 0.000 0.000 0.307 137 V C -0.388 175.925 176.094 0.365 0.000 1.051 137 V CA -0.564 61.902 62.300 0.276 0.000 0.893 137 V CB 2.487 34.337 31.823 0.045 0.000 0.999 137 V HN 0.947 nan 8.190 nan 0.000 0.426 138 c N 6.960 125.783 118.600 0.372 0.000 2.955 138 c HA 0.505 5.075 4.570 0.000 0.000 0.262 138 c C 0.012 174.173 174.090 0.119 0.000 1.279 138 c CA -0.809 55.629 56.329 0.182 0.000 1.615 138 c CB -1.114 41.355 42.510 -0.068 0.000 1.755 138 c HN 0.816 nan 8.230 nan 0.000 0.452 139 L N 5.242 126.548 121.223 0.138 0.000 2.638 139 L HA 0.338 4.678 4.340 0.000 0.000 0.273 139 L C -0.278 176.581 176.870 -0.017 0.000 1.147 139 L CA 0.889 55.762 54.840 0.055 0.000 0.941 139 L CB -0.104 41.987 42.059 0.053 0.000 1.251 139 L HN 0.509 nan 8.230 nan 0.000 0.479 140 I N 4.779 125.291 120.570 -0.096 0.000 2.337 140 I HA 0.282 4.452 4.170 0.000 0.000 0.291 140 I C 0.591 176.476 176.117 -0.386 0.000 1.046 140 I CA 0.620 61.751 61.300 -0.281 0.000 1.324 140 I CB 0.951 38.717 38.000 -0.391 0.000 1.409 140 I HN 0.616 nan 8.210 nan 0.000 0.494 141 S N 3.781 119.276 115.700 -0.343 0.000 2.513 141 S HA 0.516 4.986 4.470 0.000 0.000 0.299 141 S C -0.542 173.917 174.600 -0.235 0.000 1.087 141 S CA -0.362 57.698 58.200 -0.234 0.000 1.012 141 S CB 0.636 63.783 63.200 -0.089 0.000 1.044 141 S HN 0.694 nan 8.310 nan 0.000 0.485 142 D N 1.437 121.796 120.400 -0.068 0.000 2.846 142 D HA -0.106 4.534 4.640 0.000 0.000 0.231 142 D C -0.644 175.764 176.300 0.179 0.000 1.102 142 D CA 1.046 55.085 54.000 0.066 0.000 0.744 142 D CB -1.462 39.345 40.800 0.012 0.000 1.092 142 D HN 0.325 nan 8.370 nan 0.000 0.437 143 F N -0.552 119.413 119.950 0.026 0.000 2.497 143 F HA 0.830 5.357 4.527 0.000 0.000 0.331 143 F C -0.305 175.627 175.800 0.221 0.000 1.060 143 F CA -2.154 55.818 58.000 -0.046 0.000 0.989 143 F CB 0.658 39.464 39.000 -0.324 0.000 1.245 143 F HN -0.022 nan 8.300 nan 0.000 0.486 144 Y N 0.486 120.897 120.300 0.185 0.000 2.521 144 Y HA 0.499 5.049 4.550 0.000 0.000 0.326 144 Y C -3.166 172.912 175.900 0.298 0.000 1.176 144 Y CA -2.220 55.992 58.100 0.187 0.000 1.079 144 Y CB 2.069 40.650 38.460 0.202 0.000 1.341 144 Y HN 0.416 nan 8.280 nan 0.000 0.456 145 P HA 0.109 nan 4.420 nan 0.000 0.270 145 P C -0.010 176.950 177.300 -0.567 0.000 1.221 145 P CA 0.520 63.102 63.100 -0.863 0.000 0.788 145 P CB 0.590 31.881 31.700 -0.682 0.000 0.904 146 G N 0.087 108.370 108.800 -0.861 0.000 3.316 146 G HA2 0.453 4.413 3.960 0.000 0.000 0.255 146 G HA3 0.453 4.413 3.960 0.000 0.000 0.255 146 G C -0.312 174.179 174.900 -0.681 0.000 0.880 146 G CA 0.154 44.632 45.100 -1.037 0.000 1.956 146 G HN 0.646 nan 8.290 nan 0.000 0.634 147 A N 0.085 122.604 122.820 -0.502 0.000 2.517 147 A HA 0.785 5.105 4.320 0.000 0.000 0.297 147 A C -1.385 176.176 177.584 -0.038 0.000 1.050 147 A CA -0.589 51.300 52.037 -0.247 0.000 0.694 147 A CB 2.253 21.119 19.000 -0.223 0.000 1.277 147 A HN 1.048 nan 8.150 nan 0.000 0.400 148 V N 1.229 121.185 119.914 0.070 0.000 3.178 148 V HA 0.863 4.983 4.120 0.000 0.000 0.302 148 V C -1.004 175.172 176.094 0.137 0.000 1.262 148 V CA 0.199 62.633 62.300 0.224 0.000 1.030 148 V CB 2.836 34.984 31.823 0.541 0.000 1.074 148 V HN 1.575 nan 8.190 nan 0.000 0.438 149 T N 1.620 116.246 114.554 0.119 0.000 2.847 149 T HA 0.638 4.988 4.350 0.000 0.000 0.291 149 T C -0.698 174.042 174.700 0.067 0.000 0.998 149 T CA -0.378 61.769 62.100 0.078 0.000 0.967 149 T CB 1.073 69.971 68.868 0.050 0.000 0.954 149 T HN 1.396 nan 8.240 nan 0.000 0.441 150 V N 1.380 121.338 119.914 0.073 0.000 2.427 150 V HA 0.970 5.090 4.120 0.000 0.000 0.286 150 V C -0.122 176.015 176.094 0.072 0.000 1.034 150 V CA -0.619 61.705 62.300 0.041 0.000 0.893 150 V CB 0.544 32.404 31.823 0.061 0.000 0.982 150 V HN 1.339 nan 8.190 nan 0.000 0.452 151 A N 4.903 127.728 122.820 0.008 0.000 2.386 151 A HA 0.950 5.270 4.320 0.000 0.000 0.308 151 A C -1.535 176.050 177.584 0.001 0.000 1.128 151 A CA -0.797 51.290 52.037 0.083 0.000 0.789 151 A CB 1.467 20.503 19.000 0.060 0.000 1.325 151 A HN 1.019 nan 8.150 nan 0.000 0.437 152 W N 0.543 121.883 121.300 0.066 0.000 2.883 152 W HA 0.632 5.292 4.660 -0.000 0.000 0.335 152 W C -0.199 176.392 176.519 0.120 0.000 1.083 152 W CA -0.153 57.253 57.345 0.102 0.000 1.233 152 W CB 2.250 31.769 29.460 0.098 0.000 1.412 152 W HN 0.654 nan 8.180 nan 0.000 0.490 153 K N 1.944 122.564 120.400 0.367 0.000 2.480 153 K HA 0.956 5.276 4.320 0.000 0.000 0.258 153 K C -1.282 175.435 176.600 0.195 0.000 0.990 153 K CA -1.417 55.002 56.287 0.220 0.000 0.857 153 K CB 2.418 34.974 32.500 0.094 0.000 1.384 153 K HN 0.364 nan 8.250 nan 0.000 0.446 154 A N 1.506 124.296 122.820 -0.049 0.000 2.429 154 A HA 0.457 4.777 4.320 0.000 0.000 0.289 154 A C -1.181 176.209 177.584 -0.322 0.000 1.043 154 A CA -0.581 51.208 52.037 -0.413 0.000 0.722 154 A CB 0.518 19.032 19.000 -0.810 0.000 1.243 154 A HN 0.811 nan 8.150 nan 0.000 0.415 155 D N 1.816 122.056 120.400 -0.266 0.000 2.699 155 D HA -0.169 4.471 4.640 0.000 0.000 0.239 155 D C 1.162 177.396 176.300 -0.111 0.000 1.136 155 D CA 2.728 56.618 54.000 -0.184 0.000 0.668 155 D CB -1.282 39.370 40.800 -0.248 0.000 1.060 155 D HN 2.179 nan 8.370 nan 0.000 0.429 156 G N -0.797 107.958 108.800 -0.075 0.000 2.187 156 G HA2 -0.320 3.640 3.960 0.000 0.000 0.261 156 G HA3 -0.320 3.640 3.960 0.000 0.000 0.261 156 G C 0.239 175.119 174.900 -0.032 0.000 1.000 156 G CA 0.714 45.790 45.100 -0.040 0.000 0.718 156 G HN 0.639 nan 8.290 nan 0.000 0.519 157 S N 1.953 117.625 115.700 -0.047 0.000 2.707 157 S HA 0.578 5.048 4.470 0.000 0.000 0.312 157 S C -2.129 172.476 174.600 0.009 0.000 1.116 157 S CA -0.914 57.273 58.200 -0.022 0.000 1.078 157 S CB 2.900 66.078 63.200 -0.036 0.000 0.997 157 S HN 0.272 nan 8.310 nan 0.000 0.477 158 P HA -0.015 nan 4.420 nan 0.000 0.264 158 P C -0.723 176.640 177.300 0.105 0.000 1.179 158 P CA -0.052 63.098 63.100 0.083 0.000 0.763 158 P CB 0.469 32.213 31.700 0.073 0.000 0.806 159 V N 5.114 125.130 119.914 0.171 0.000 2.250 159 V HA 0.130 4.250 4.120 0.000 0.000 0.268 159 V C 1.696 177.887 176.094 0.161 0.000 1.043 159 V CA -0.052 62.354 62.300 0.176 0.000 0.814 159 V CB 0.470 32.448 31.823 0.258 0.000 1.072 159 V HN 0.589 nan 8.190 nan 0.000 0.451 160 K N 3.359 123.824 120.400 0.109 0.000 2.288 160 K HA 0.081 4.401 4.320 0.000 0.000 0.201 160 K C 1.372 177.998 176.600 0.043 0.000 1.048 160 K CA 1.070 57.406 56.287 0.083 0.000 0.956 160 K CB 0.186 32.724 32.500 0.065 0.000 0.746 160 K HN 0.688 nan 8.250 nan 0.000 0.461 161 A N 0.196 123.041 122.820 0.042 0.000 2.929 161 A HA 0.312 4.632 4.320 0.000 0.000 0.279 161 A C 0.647 178.227 177.584 -0.008 0.000 1.418 161 A CA 0.175 52.224 52.037 0.020 0.000 1.035 161 A CB 0.003 19.026 19.000 0.039 0.000 1.047 161 A HN 0.388 nan 8.150 nan 0.000 0.609 162 G N -1.597 107.165 108.800 -0.063 0.000 3.912 162 G HA2 0.348 4.308 3.960 0.000 0.000 0.203 162 G HA3 0.348 4.308 3.960 0.000 0.000 0.203 162 G C -0.149 174.628 174.900 -0.204 0.000 1.112 162 G CA 0.661 45.696 45.100 -0.109 0.000 0.871 162 G HN 0.555 nan 8.290 nan 0.000 0.549 163 V N 0.644 120.413 119.914 -0.241 0.000 2.834 163 V HA 0.820 4.940 4.120 0.000 0.000 0.313 163 V C -1.200 174.666 176.094 -0.380 0.000 1.060 163 V CA -0.597 61.472 62.300 -0.384 0.000 0.989 163 V CB 1.968 33.606 31.823 -0.309 0.000 1.041 163 V HN 0.166 nan 8.190 nan 0.000 0.459 164 E N 2.390 122.232 120.200 -0.595 0.000 2.340 164 E HA 0.512 4.862 4.350 0.000 0.000 0.273 164 E C -1.294 175.116 176.600 -0.317 0.000 0.891 164 E CA -0.556 55.529 56.400 -0.525 0.000 0.757 164 E CB 2.309 31.527 29.700 -0.804 0.000 1.231 164 E HN 0.727 nan 8.360 nan 0.000 0.439 165 T N 0.904 115.374 114.554 -0.141 0.000 2.908 165 T HA 0.558 4.908 4.350 0.000 0.000 0.290 165 T C 0.165 174.857 174.700 -0.013 0.000 1.034 165 T CA -0.524 61.567 62.100 -0.015 0.000 1.010 165 T CB 1.861 70.762 68.868 0.055 0.000 1.068 165 T HN 0.285 nan 8.240 nan 0.000 0.481 166 T N 1.659 116.237 114.554 0.039 0.000 2.906 166 T HA 0.549 4.899 4.350 0.000 0.000 0.283 166 T C -0.502 174.243 174.700 0.075 0.000 1.098 166 T CA -0.908 61.223 62.100 0.052 0.000 0.960 166 T CB 0.427 69.337 68.868 0.071 0.000 1.776 166 T HN 0.414 nan 8.240 nan 0.000 0.594 167 K N 1.721 122.174 120.400 0.089 0.000 2.482 167 K HA 0.404 4.724 4.320 0.000 0.000 0.251 167 K C -2.866 173.814 176.600 0.133 0.000 0.936 167 K CA -1.925 54.416 56.287 0.090 0.000 0.791 167 K CB 1.722 34.257 32.500 0.057 0.000 1.213 167 K HN 0.335 nan 8.250 nan 0.000 0.428 168 P HA -0.032 nan 4.420 nan 0.000 0.262 168 P C -0.703 176.776 177.300 0.298 0.000 1.182 168 P CA 0.173 63.427 63.100 0.256 0.000 0.761 168 P CB 0.747 32.455 31.700 0.013 0.000 0.795 169 S N 1.631 117.544 115.700 0.355 0.000 2.704 169 S HA 0.408 4.878 4.470 0.000 0.000 0.305 169 S C -0.162 174.523 174.600 0.142 0.000 1.107 169 S CA -0.857 57.505 58.200 0.270 0.000 0.993 169 S CB 1.555 64.840 63.200 0.141 0.000 1.110 169 S HN 0.421 nan 8.310 nan 0.000 0.534 170 K N 1.654 122.017 120.400 -0.062 0.000 2.262 170 K HA 0.265 4.585 4.320 0.000 0.000 0.282 170 K C -0.650 175.821 176.600 -0.215 0.000 1.066 170 K CA -0.252 55.764 56.287 -0.452 0.000 0.901 170 K CB 0.325 32.660 32.500 -0.275 0.000 1.089 170 K HN 0.543 nan 8.250 nan 0.000 0.476 171 Q N 1.557 121.215 119.800 -0.236 0.000 2.205 171 Q HA 0.195 4.535 4.340 0.000 0.000 0.249 171 Q C 0.513 176.452 176.000 -0.102 0.000 0.948 171 Q CA -0.751 54.988 55.803 -0.107 0.000 0.895 171 Q CB 1.421 30.123 28.738 -0.060 0.000 1.249 171 Q HN 0.623 nan 8.270 nan 0.000 0.458 172 S N 1.209 116.873 115.700 -0.059 0.000 2.626 172 S HA -0.117 4.353 4.470 0.000 0.000 0.245 172 S C 0.662 175.235 174.600 -0.045 0.000 0.973 172 S CA 0.874 59.046 58.200 -0.045 0.000 0.959 172 S CB -0.604 62.580 63.200 -0.028 0.000 0.762 172 S HN 0.664 nan 8.310 nan 0.000 0.539 173 N N 0.911 119.577 118.700 -0.057 0.000 2.200 173 N HA 0.015 4.755 4.740 0.000 0.000 0.224 173 N C -0.254 175.216 175.510 -0.067 0.000 1.179 173 N CA -0.212 52.809 53.050 -0.048 0.000 0.877 173 N CB -0.715 37.754 38.487 -0.030 0.000 1.072 173 N HN 0.171 nan 8.380 nan 0.000 0.519 174 N N -0.041 118.597 118.700 -0.103 0.000 2.678 174 N HA -0.213 4.527 4.740 0.000 0.000 0.250 174 N C -0.970 174.457 175.510 -0.139 0.000 1.136 174 N CA 0.956 53.925 53.050 -0.134 0.000 0.757 174 N CB -1.387 37.061 38.487 -0.065 0.000 1.135 174 N HN 0.565 nan 8.380 nan 0.000 0.565 175 K N 0.411 120.740 120.400 -0.120 0.000 2.123 175 K HA 0.372 4.692 4.320 0.000 0.000 0.259 175 K C 0.042 176.585 176.600 -0.095 0.000 0.960 175 K CA -0.522 55.779 56.287 0.024 0.000 0.872 175 K CB 0.925 33.479 32.500 0.090 0.000 1.079 175 K HN -0.032 nan 8.250 nan 0.000 0.440 176 Y N 0.141 120.605 120.300 0.274 0.000 2.326 176 Y HA 0.410 4.960 4.550 0.000 0.000 0.324 176 Y C 0.402 176.653 175.900 0.585 0.000 1.291 176 Y CA -0.373 57.919 58.100 0.321 0.000 1.348 176 Y CB 1.415 39.872 38.460 -0.006 0.000 1.294 176 Y HN 0.641 nan 8.280 nan 0.000 0.525 177 A N 0.880 124.082 122.820 0.637 0.000 2.427 177 A HA 0.868 5.188 4.320 0.000 0.000 0.298 177 A C -1.311 176.492 177.584 0.365 0.000 1.036 177 A CA -0.256 51.995 52.037 0.357 0.000 0.701 177 A CB 0.832 19.914 19.000 0.137 0.000 1.250 177 A HN 0.864 nan 8.150 nan 0.000 0.412 178 A N 0.924 123.865 122.820 0.202 0.000 2.437 178 A HA 0.976 5.296 4.320 0.000 0.000 0.292 178 A C 0.228 177.851 177.584 0.064 0.000 1.173 178 A CA 0.104 52.254 52.037 0.187 0.000 0.785 178 A CB 1.529 20.711 19.000 0.303 0.000 1.351 178 A HN 1.758 nan 8.150 nan 0.000 0.431 179 S N -0.917 114.839 115.700 0.093 0.000 3.137 179 S HA 0.901 5.371 4.470 0.000 0.000 0.292 179 S C -0.310 174.373 174.600 0.138 0.000 1.041 179 S CA 0.369 58.627 58.200 0.096 0.000 0.956 179 S CB 1.199 64.458 63.200 0.099 0.000 1.360 179 S HN 2.412 nan 8.310 nan 0.000 0.690 180 S N -0.870 114.946 115.700 0.193 0.000 2.884 180 S HA 0.380 4.850 4.470 0.000 0.000 0.258 180 S C -2.248 172.613 174.600 0.435 0.000 0.705 180 S CA -0.117 58.228 58.200 0.242 0.000 0.984 180 S CB -0.780 62.615 63.200 0.325 0.000 1.233 180 S HN 1.703 nan 8.310 nan 0.000 0.542 181 Y N 1.651 122.043 120.300 0.154 0.000 2.689 181 Y HA 0.867 5.417 4.550 0.000 0.000 0.333 181 Y C -1.796 173.598 175.900 -0.842 0.000 1.208 181 Y CA -1.429 56.563 58.100 -0.180 0.000 1.055 181 Y CB 0.836 39.217 38.460 -0.132 0.000 1.304 181 Y HN 0.791 nan 8.280 nan 0.000 0.455 182 L N 3.243 124.019 121.223 -0.745 0.000 2.529 182 L HA 0.632 4.972 4.340 0.000 0.000 0.260 182 L C -1.109 175.523 176.870 -0.395 0.000 0.997 182 L CA -0.571 53.797 54.840 -0.787 0.000 0.885 182 L CB 1.266 42.466 42.059 -1.432 0.000 1.185 182 L HN 0.818 nan 8.230 nan 0.000 0.442 183 S N 4.948 120.562 115.700 -0.144 0.000 2.452 183 S HA 0.835 5.305 4.470 0.000 0.000 0.284 183 S C -0.199 174.325 174.600 -0.127 0.000 1.171 183 S CA -0.606 57.491 58.200 -0.173 0.000 1.064 183 S CB 1.034 64.143 63.200 -0.151 0.000 0.967 183 S HN 0.602 nan 8.310 nan 0.000 0.484 184 L N -0.011 121.131 121.223 -0.134 0.000 2.441 184 L HA 0.911 5.251 4.340 0.000 0.000 0.240 184 L C -0.217 176.635 176.870 -0.030 0.000 1.145 184 L CA -0.933 53.873 54.840 -0.057 0.000 1.025 184 L CB 0.487 42.534 42.059 -0.021 0.000 1.585 184 L HN 0.661 nan 8.230 nan 0.000 0.410 185 T N -4.554 110.017 114.554 0.028 0.000 2.863 185 T HA 0.626 4.976 4.350 0.000 0.000 0.285 185 T C -2.388 172.380 174.700 0.113 0.000 1.009 185 T CA -1.905 60.225 62.100 0.050 0.000 0.989 185 T CB 1.988 70.876 68.868 0.033 0.000 1.004 185 T HN 0.460 nan 8.240 nan 0.000 0.455 186 P HA -0.200 nan 4.420 nan 0.000 0.217 186 P C 1.456 178.836 177.300 0.132 0.000 1.151 186 P CA 1.093 64.312 63.100 0.199 0.000 0.849 186 P CB 0.168 31.954 31.700 0.143 0.000 0.787 187 E N -0.002 120.239 120.200 0.069 0.000 2.055 187 E HA -0.322 4.029 4.350 0.000 0.000 0.209 187 E C 1.864 178.460 176.600 -0.007 0.000 1.036 187 E CA 1.951 58.361 56.400 0.018 0.000 0.849 187 E CB -0.328 29.381 29.700 0.014 0.000 0.767 187 E HN 0.186 nan 8.360 nan 0.000 0.461 188 Q N 0.023 119.848 119.800 0.042 0.000 2.170 188 Q HA -0.127 4.213 4.340 0.000 0.000 0.203 188 Q C 1.647 177.730 176.000 0.139 0.000 0.976 188 Q CA 1.681 57.498 55.803 0.022 0.000 0.858 188 Q CB -0.588 28.256 28.738 0.176 0.000 0.907 188 Q HN 0.554 nan 8.270 nan 0.000 0.433 189 W N 1.543 122.875 121.300 0.053 0.000 2.380 189 W HA -0.202 4.458 4.660 0.000 0.000 0.317 189 W C 1.833 178.417 176.519 0.108 0.000 1.196 189 W CA 1.205 58.649 57.345 0.166 0.000 1.307 189 W CB -0.120 29.387 29.460 0.078 0.000 1.157 189 W HN 0.065 nan 8.180 nan 0.000 0.483 190 K N 1.330 121.613 120.400 -0.195 0.000 2.020 190 K HA -0.228 4.092 4.320 0.000 0.000 0.212 190 K C 1.909 178.350 176.600 -0.265 0.000 1.050 190 K CA 2.373 58.465 56.287 -0.325 0.000 0.929 190 K CB -1.047 31.353 32.500 -0.167 0.000 0.714 190 K HN 0.244 nan 8.250 nan 0.000 0.443 191 S N 0.064 115.608 115.700 -0.261 0.000 2.723 191 S HA -0.046 4.424 4.470 0.000 0.000 0.231 191 S C 0.106 174.560 174.600 -0.242 0.000 0.967 191 S CA -0.062 57.977 58.200 -0.269 0.000 0.958 191 S CB -0.681 62.339 63.200 -0.300 0.000 0.778 191 S HN 0.394 nan 8.310 nan 0.000 0.537 192 H N -1.003 118.017 119.070 -0.084 0.000 2.797 192 H HA 0.486 5.042 4.556 0.000 0.000 0.372 192 H C 0.909 176.150 175.328 -0.144 0.000 1.168 192 H CA -1.295 54.687 56.048 -0.111 0.000 1.163 192 H CB 1.349 31.020 29.762 -0.151 0.000 1.778 192 H HN -0.125 nan 8.280 nan 0.000 0.551 193 R N 0.871 121.384 120.500 0.022 0.000 2.075 193 R HA 0.043 4.383 4.340 0.000 0.000 0.220 193 R C -0.010 176.280 176.300 -0.017 0.000 1.118 193 R CA 1.033 57.117 56.100 -0.026 0.000 0.986 193 R CB 0.236 30.518 30.300 -0.030 0.000 0.884 193 R HN 0.664 nan 8.270 nan 0.000 0.439 194 S N -1.939 113.736 115.700 -0.042 0.000 2.697 194 S HA 0.523 4.993 4.470 0.000 0.000 0.289 194 S C -1.363 173.237 174.600 0.000 0.000 1.149 194 S CA -0.749 57.468 58.200 0.030 0.000 0.850 194 S CB 1.772 64.981 63.200 0.014 0.000 1.151 194 S HN 0.159 nan 8.310 nan 0.000 0.491 195 Y N 0.759 121.195 120.300 0.226 0.000 2.325 195 Y HA 0.426 4.976 4.550 0.000 0.000 0.336 195 Y C -0.595 175.393 175.900 0.147 0.000 1.130 195 Y CA -0.622 57.636 58.100 0.263 0.000 1.264 195 Y CB 1.743 40.464 38.460 0.435 0.000 1.128 195 Y HN 0.820 nan 8.280 nan 0.000 0.469 196 S N 1.587 117.424 115.700 0.228 0.000 2.438 196 S HA 0.298 4.768 4.470 0.000 0.000 0.293 196 S C -0.184 174.359 174.600 -0.095 0.000 1.141 196 S CA -0.659 57.572 58.200 0.052 0.000 1.080 196 S CB 1.055 64.264 63.200 0.015 0.000 0.978 196 S HN 0.702 nan 8.310 nan 0.000 0.479 197 c N 4.672 123.074 118.600 -0.330 0.000 2.394 197 c HA 0.408 4.978 4.570 0.000 0.000 0.362 197 c C 0.328 174.204 174.090 -0.358 0.000 1.268 197 c CA -0.283 55.624 56.329 -0.702 0.000 1.828 197 c CB -0.752 41.236 42.510 -0.870 0.000 2.442 197 c HN 0.947 nan 8.230 nan 0.000 0.549 198 Q N 4.180 123.803 119.800 -0.295 0.000 2.245 198 Q HA 0.759 5.099 4.340 0.000 0.000 0.256 198 Q C -1.464 174.457 176.000 -0.132 0.000 0.942 198 Q CA -0.491 55.222 55.803 -0.149 0.000 0.896 198 Q CB 1.651 30.345 28.738 -0.073 0.000 1.272 198 Q HN 0.698 nan 8.270 nan 0.000 0.442 199 V N 2.490 122.358 119.914 -0.076 0.000 2.808 199 V HA 0.523 4.643 4.120 0.000 0.000 0.308 199 V C -1.169 174.938 176.094 0.021 0.000 1.099 199 V CA -0.502 61.780 62.300 -0.029 0.000 0.920 199 V CB 2.757 34.547 31.823 -0.054 0.000 1.014 199 V HN 0.960 nan 8.190 nan 0.000 0.425 200 T N 3.731 118.323 114.554 0.064 0.000 2.841 200 T HA 0.520 4.870 4.350 0.000 0.000 0.285 200 T C -0.952 173.844 174.700 0.161 0.000 0.991 200 T CA -0.377 61.774 62.100 0.085 0.000 0.966 200 T CB 0.871 69.767 68.868 0.046 0.000 0.962 200 T HN 0.775 nan 8.240 nan 0.000 0.438 201 H N 3.716 122.815 119.070 0.047 0.000 2.852 201 H HA 0.148 4.704 4.556 0.000 0.000 0.274 201 H C -0.358 174.985 175.328 0.025 0.000 1.321 201 H CA -0.482 55.602 56.048 0.060 0.000 1.582 201 H CB 0.505 30.355 29.762 0.148 0.000 1.699 201 H HN 1.030 nan 8.280 nan 0.000 0.546 202 E N 2.871 122.958 120.200 -0.189 0.000 1.121 202 E HA -0.268 4.082 4.350 0.000 0.000 0.340 202 E C 0.645 177.196 176.600 -0.082 0.000 1.411 202 E CA 1.284 57.574 56.400 -0.185 0.000 1.268 202 E CB -1.268 28.253 29.700 -0.298 0.000 0.516 202 E HN 1.022 nan 8.360 nan 0.000 0.350 203 G N 3.043 111.822 108.800 -0.036 0.000 5.259 203 G HA2 -0.404 3.556 3.960 0.000 0.000 0.288 203 G HA3 -0.404 3.556 3.960 0.000 0.000 0.288 203 G C 0.309 175.222 174.900 0.022 0.000 1.534 203 G CA 0.475 45.570 45.100 -0.007 0.000 1.031 203 G HN 1.677 nan 8.290 nan 0.000 0.724 204 S N 1.235 116.967 115.700 0.053 0.000 2.546 204 S HA 0.481 4.951 4.470 0.000 0.000 0.290 204 S C -0.148 174.492 174.600 0.067 0.000 1.290 204 S CA 0.992 59.232 58.200 0.068 0.000 1.069 204 S CB 1.337 64.600 63.200 0.105 0.000 0.846 204 S HN 1.164 nan 8.310 nan 0.000 0.495 205 T N 2.617 117.195 114.554 0.040 0.000 2.881 205 T HA 0.565 4.915 4.350 0.000 0.000 0.291 205 T C -0.385 174.321 174.700 0.011 0.000 0.990 205 T CA -0.774 61.343 62.100 0.028 0.000 0.976 205 T CB 1.149 70.027 68.868 0.017 0.000 0.970 205 T HN 0.885 nan 8.240 nan 0.000 0.438 206 V N 0.783 120.697 119.914 -0.001 0.000 2.588 206 V HA 0.752 4.872 4.120 0.000 0.000 0.304 206 V C -0.597 175.471 176.094 -0.043 0.000 1.042 206 V CA -0.942 61.346 62.300 -0.020 0.000 0.877 206 V CB 2.027 33.837 31.823 -0.022 0.000 0.996 206 V HN 0.910 nan 8.190 nan 0.000 0.425 207 E N 3.392 123.565 120.200 -0.044 0.000 2.176 207 E HA 0.507 4.857 4.350 0.000 0.000 0.267 207 E C -1.187 175.377 176.600 -0.060 0.000 0.893 207 E CA -0.851 55.512 56.400 -0.061 0.000 0.761 207 E CB 1.475 31.151 29.700 -0.040 0.000 1.133 207 E HN 0.690 nan 8.360 nan 0.000 0.409 208 K N 2.784 123.133 120.400 -0.084 0.000 2.292 208 K HA 0.407 4.727 4.320 0.000 0.000 0.257 208 K C -1.046 175.524 176.600 -0.050 0.000 0.940 208 K CA -0.707 55.540 56.287 -0.066 0.000 0.811 208 K CB 2.129 34.580 32.500 -0.081 0.000 1.120 208 K HN 0.463 nan 8.250 nan 0.000 0.428 209 T N 1.317 115.866 114.554 -0.008 0.000 2.812 209 T HA 0.308 4.658 4.350 0.000 0.000 0.282 209 T C -0.385 174.366 174.700 0.085 0.000 0.990 209 T CA -0.531 61.595 62.100 0.044 0.000 0.960 209 T CB 1.884 70.775 68.868 0.038 0.000 0.948 209 T HN 0.170 nan 8.240 nan 0.000 0.438 210 V N 2.197 122.213 119.914 0.170 0.000 2.834 210 V HA 0.908 5.028 4.120 0.000 0.000 0.313 210 V C -0.258 176.032 176.094 0.326 0.000 1.060 210 V CA -0.559 61.885 62.300 0.240 0.000 0.989 210 V CB 1.747 33.731 31.823 0.268 0.000 1.041 210 V HN 1.089 nan 8.190 nan 0.000 0.459 211 A N 4.851 127.858 122.820 0.311 0.000 2.401 211 A HA 0.872 5.192 4.320 0.000 0.000 0.310 211 A C -2.818 174.857 177.584 0.150 0.000 1.075 211 A CA -1.762 50.403 52.037 0.213 0.000 0.746 211 A CB 1.797 20.851 19.000 0.091 0.000 1.277 211 A HN 0.645 nan 8.150 nan 0.000 0.425 212 P HA 0.257 nan 4.420 nan 0.000 0.244 212 P C -0.433 176.695 177.300 -0.287 0.000 1.769 212 P CA 0.359 63.039 63.100 -0.700 0.000 1.102 212 P CB 0.192 31.285 31.700 -1.012 0.000 1.937 213 T N 0.853 115.345 114.554 -0.102 0.000 3.278 213 T HA 0.163 4.513 4.350 0.000 0.000 0.246 213 T C 0.245 174.944 174.700 -0.002 0.000 1.281 213 T CA -0.524 61.550 62.100 -0.043 0.000 1.281 213 T CB -0.330 68.539 68.868 0.001 0.000 1.064 213 T HN 0.339 nan 8.240 nan 0.000 0.628 214 E N 0.374 120.552 120.200 -0.037 0.000 2.343 214 E HA 0.253 4.603 4.350 0.000 0.000 0.269 214 E C 0.876 177.485 176.600 0.015 0.000 1.047 214 E CA -0.750 55.668 56.400 0.030 0.000 0.874 214 E CB 0.542 30.268 29.700 0.043 0.000 1.033 214 E HN 0.385 nan 8.360 nan 0.000 0.409 215 C N 2.688 122.013 119.300 0.041 0.000 4.666 215 C HA 0.316 4.776 4.460 0.000 0.000 0.295 215 C C 0.644 175.650 174.990 0.026 0.000 1.271 215 C CA 0.278 59.314 59.018 0.031 0.000 1.825 215 C CB -1.621 26.144 27.740 0.041 0.000 2.116 215 C HN 0.876 nan 8.230 nan 0.000 0.453 216 S N 0.000 115.723 115.700 0.038 0.000 2.498 216 S HA 0.000 4.470 4.470 0.000 0.000 0.327 216 S CA 0.000 58.220 58.200 0.033 0.000 1.107 216 S CB 0.000 63.213 63.200 0.021 0.000 0.593 216 S HN 0.000 nan 8.310 nan 0.000 0.517