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 2xrx_1_P DATA FIRST_RESID 8 DATA SEQUENCE FFKTFEWPSK AAGLELQNEI EQFYYREAQL LDHRAYEAWF ALLDKDIHYF DATA SEQUENCE MPLRTNRMIR EGELEYSGDQ DLAHFDETHE TMYGRIRKVT SDVGWAENPP DATA SEQUENCE SRTRHLVSNV IVKETATPDT FEVNSAFILY RNRLERQVDI FAGERRDVLR DATA SEQUENCE RADNNLGFSI AKRTILLDAS TLLSNNLSMF F 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 8 F HA 0.000 nan 4.527 nan 0.000 0.279 8 F C 0.000 175.800 175.800 -0.000 0.000 0.967 8 F CA 0.000 57.995 58.000 -0.009 0.000 1.383 8 F CB 0.000 38.962 39.000 -0.063 0.000 1.145 9 F N 1.284 121.299 119.950 0.109 0.000 2.765 9 F HA 0.164 4.692 4.527 0.001 0.000 0.302 9 F C 1.991 177.820 175.800 0.048 0.000 1.111 9 F CA 0.066 58.083 58.000 0.028 0.000 1.359 9 F CB 0.299 39.353 39.000 0.089 0.000 1.097 9 F HN 0.098 nan 8.300 nan 0.000 0.577 10 K N 0.754 121.344 120.400 0.316 0.000 2.569 10 K HA -0.013 4.308 4.320 0.001 0.000 0.193 10 K C 0.934 177.597 176.600 0.105 0.000 1.026 10 K CA 0.731 57.151 56.287 0.221 0.000 1.093 10 K CB -0.457 32.170 32.500 0.211 0.000 0.849 10 K HN 0.169 nan 8.250 nan 0.000 0.509 11 T N 0.583 115.054 114.554 -0.138 0.000 2.674 11 T HA -0.095 4.256 4.350 0.001 0.000 0.265 11 T C 1.361 175.787 174.700 -0.457 0.000 1.039 11 T CA 1.526 63.317 62.100 -0.516 0.000 1.150 11 T CB -0.335 67.772 68.868 -1.267 0.000 0.864 11 T HN 0.311 nan 8.240 nan 0.000 0.427 12 F N 1.245 121.190 119.950 -0.007 0.000 2.789 12 F HA 0.291 4.819 4.527 0.001 0.000 0.300 12 F C 1.212 177.011 175.800 -0.002 0.000 1.132 12 F CA -0.255 57.741 58.000 -0.007 0.000 1.404 12 F CB 0.018 39.050 39.000 0.053 0.000 1.114 12 F HN 0.136 nan 8.300 nan 0.000 0.584 13 E N 0.210 120.492 120.200 0.136 0.000 2.200 13 E HA 0.074 4.425 4.350 0.001 0.000 0.283 13 E C -1.166 175.471 176.600 0.063 0.000 1.015 13 E CA -0.785 55.694 56.400 0.131 0.000 0.819 13 E CB 0.612 30.392 29.700 0.134 0.000 1.081 13 E HN 0.168 nan 8.360 nan 0.000 0.397 14 W N 5.974 127.324 121.300 0.082 0.000 2.368 14 W HA 0.162 4.822 4.660 0.001 0.000 0.316 14 W C -1.315 175.240 176.519 0.061 0.000 1.375 14 W CA -1.539 55.845 57.345 0.066 0.000 1.261 14 W CB 0.926 30.419 29.460 0.055 0.000 1.298 14 W HN 0.521 nan 8.180 nan 0.000 0.539 15 P HA 0.001 nan 4.420 nan 0.000 0.269 15 P C -0.511 176.906 177.300 0.196 0.000 1.461 15 P CA 0.445 63.659 63.100 0.191 0.000 0.809 15 P CB 0.091 31.869 31.700 0.130 0.000 1.503 16 S N 0.371 116.209 115.700 0.229 0.000 3.349 16 S HA -0.095 4.375 4.470 0.001 0.000 0.854 16 S C 0.133 174.813 174.600 0.133 0.000 1.140 16 S CA -0.229 58.063 58.200 0.153 0.000 1.044 16 S CB -0.355 62.912 63.200 0.113 0.000 0.716 16 S HN 0.604 nan 8.310 nan 0.000 0.271 17 K N 1.931 122.377 120.400 0.077 0.000 2.401 17 K HA 0.573 4.894 4.320 0.001 0.000 0.278 17 K C 0.401 177.037 176.600 0.059 0.000 1.018 17 K CA 0.330 56.650 56.287 0.055 0.000 0.981 17 K CB 0.438 32.945 32.500 0.013 0.000 0.933 17 K HN 0.859 nan 8.250 nan 0.000 0.477 18 A N 3.013 125.867 122.820 0.058 0.000 2.483 18 A HA 0.383 4.704 4.320 0.001 0.000 0.238 18 A C 0.368 177.971 177.584 0.033 0.000 1.070 18 A CA 0.189 52.255 52.037 0.048 0.000 0.770 18 A CB -0.169 18.858 19.000 0.045 0.000 1.008 18 A HN 1.007 nan 8.150 nan 0.000 0.497 19 A N 1.581 124.414 122.820 0.023 0.000 2.507 19 A HA 0.487 4.808 4.320 0.001 0.000 0.235 19 A C 1.077 178.659 177.584 -0.003 0.000 1.070 19 A CA 0.290 52.329 52.037 0.003 0.000 0.768 19 A CB -0.439 18.542 19.000 -0.032 0.000 1.011 19 A HN 1.931 nan 8.150 nan 0.000 0.502 20 G N -0.164 108.632 108.800 -0.006 0.000 2.554 20 G HA2 0.336 4.297 3.960 0.001 0.000 0.238 20 G HA3 0.336 4.297 3.960 0.001 0.000 0.238 20 G C 0.897 175.787 174.900 -0.015 0.000 1.259 20 G CA -0.310 44.787 45.100 -0.005 0.000 0.843 20 G HN 0.751 nan 8.290 nan 0.000 0.582 21 L N 0.672 121.892 121.223 -0.006 0.000 2.081 21 L HA -0.163 4.177 4.340 0.001 0.000 0.212 21 L C 2.810 179.672 176.870 -0.014 0.000 1.080 21 L CA 1.548 56.385 54.840 -0.005 0.000 0.754 21 L CB -0.382 41.680 42.059 0.005 0.000 0.893 21 L HN 0.527 nan 8.230 nan 0.000 0.433 22 E N 0.139 120.331 120.200 -0.013 0.000 2.051 22 E HA -0.223 4.128 4.350 0.001 0.000 0.192 22 E C 1.975 178.553 176.600 -0.036 0.000 0.991 22 E CA 1.061 57.452 56.400 -0.014 0.000 0.799 22 E CB -0.292 29.405 29.700 -0.005 0.000 0.748 22 E HN 0.238 nan 8.360 nan 0.000 0.449 23 L N 0.628 121.813 121.223 -0.064 0.000 2.027 23 L HA -0.185 4.156 4.340 0.001 0.000 0.206 23 L C 2.315 179.078 176.870 -0.177 0.000 1.074 23 L CA 1.736 56.491 54.840 -0.143 0.000 0.745 23 L CB -0.583 41.364 42.059 -0.185 0.000 0.898 23 L HN 0.053 nan 8.230 nan 0.000 0.433 24 Q N 0.123 119.851 119.800 -0.120 0.000 2.096 24 Q HA -0.309 4.032 4.340 0.001 0.000 0.208 24 Q C 2.186 178.124 176.000 -0.104 0.000 0.993 24 Q CA 2.513 58.255 55.803 -0.101 0.000 0.862 24 Q CB -0.692 28.019 28.738 -0.045 0.000 0.915 24 Q HN 0.659 nan 8.270 nan 0.000 0.416 25 N N -0.591 118.068 118.700 -0.068 0.000 2.244 25 N HA -0.160 4.581 4.740 0.001 0.000 0.183 25 N C 1.441 176.908 175.510 -0.073 0.000 1.016 25 N CA 1.194 54.213 53.050 -0.051 0.000 0.866 25 N CB 0.040 38.522 38.487 -0.009 0.000 0.980 25 N HN 0.422 nan 8.380 nan 0.000 0.430 26 E N 0.202 120.359 120.200 -0.072 0.000 2.072 26 E HA -0.113 4.238 4.350 0.001 0.000 0.191 26 E C 2.033 178.544 176.600 -0.149 0.000 0.985 26 E CA 0.697 57.091 56.400 -0.010 0.000 0.801 26 E CB 0.150 29.908 29.700 0.096 0.000 0.750 26 E HN 0.359 nan 8.360 nan 0.000 0.452 27 I N 1.251 121.590 120.570 -0.385 0.000 2.202 27 I HA -0.194 3.977 4.170 0.001 0.000 0.242 27 I C 2.139 178.013 176.117 -0.404 0.000 1.091 27 I CA 1.314 62.257 61.300 -0.596 0.000 1.368 27 I CB -1.197 36.462 38.000 -0.567 0.000 1.058 27 I HN 0.136 nan 8.210 nan 0.000 0.410 28 E N 0.597 120.609 120.200 -0.314 0.000 2.038 28 E HA -0.246 4.105 4.350 0.001 0.000 0.195 28 E C 2.192 178.316 176.600 -0.792 0.000 1.000 28 E CA 1.185 57.283 56.400 -0.503 0.000 0.803 28 E CB -0.059 29.396 29.700 -0.408 0.000 0.750 28 E HN 0.470 nan 8.360 nan 0.000 0.448 29 Q N -0.252 119.318 119.800 -0.382 0.000 2.167 29 Q HA -0.148 4.193 4.340 0.001 0.000 0.202 29 Q C 1.994 177.971 176.000 -0.037 0.000 0.970 29 Q CA 0.843 56.561 55.803 -0.141 0.000 0.855 29 Q CB -0.311 28.439 28.738 0.021 0.000 0.911 29 Q HN 0.315 nan 8.270 nan 0.000 0.438 30 F N 0.253 120.078 119.950 -0.208 0.000 2.134 30 F HA -0.246 4.282 4.527 0.001 0.000 0.299 30 F C 1.724 177.455 175.800 -0.116 0.000 1.097 30 F CA 1.206 59.106 58.000 -0.168 0.000 1.264 30 F CB -0.273 38.534 39.000 -0.321 0.000 1.001 30 F HN -0.038 nan 8.300 nan 0.000 0.479 31 Y N -0.675 119.476 120.300 -0.249 0.000 2.242 31 Y HA -0.184 4.367 4.550 0.001 0.000 0.291 31 Y C 2.352 178.213 175.900 -0.065 0.000 1.137 31 Y CA 1.125 59.079 58.100 -0.242 0.000 1.181 31 Y CB -1.330 37.071 38.460 -0.099 0.000 0.989 31 Y HN 0.106 nan 8.280 nan 0.000 0.527 32 Y N -0.426 119.912 120.300 0.064 0.000 2.200 32 Y HA -0.168 4.383 4.550 0.001 0.000 0.290 32 Y C 2.515 178.381 175.900 -0.056 0.000 1.137 32 Y CA 0.815 58.923 58.100 0.013 0.000 1.163 32 Y CB -0.968 37.512 38.460 0.033 0.000 0.988 32 Y HN -0.034 nan 8.280 nan 0.000 0.518 33 R N 0.190 120.730 120.500 0.067 0.000 2.115 33 R HA -0.104 4.237 4.340 0.001 0.000 0.230 33 R C 2.309 178.544 176.300 -0.109 0.000 1.111 33 R CA 1.196 57.281 56.100 -0.025 0.000 0.976 33 R CB -0.276 30.015 30.300 -0.015 0.000 0.870 33 R HN 0.397 nan 8.270 nan 0.000 0.445 34 E N -0.055 120.021 120.200 -0.206 0.000 2.047 34 E HA -0.159 4.191 4.350 0.001 0.000 0.191 34 E C 1.807 178.327 176.600 -0.132 0.000 0.987 34 E CA 1.161 57.461 56.400 -0.167 0.000 0.799 34 E CB -0.058 29.471 29.700 -0.285 0.000 0.752 34 E HN 0.346 nan 8.360 nan 0.000 0.449 35 A N 1.187 123.925 122.820 -0.137 0.000 1.940 35 A HA -0.275 4.046 4.320 0.001 0.000 0.219 35 A C 2.116 179.562 177.584 -0.231 0.000 1.176 35 A CA 1.898 53.809 52.037 -0.210 0.000 0.631 35 A CB -0.668 18.318 19.000 -0.023 0.000 0.814 35 A HN 0.423 nan 8.150 nan 0.000 0.446 36 Q N -0.496 119.178 119.800 -0.211 0.000 2.079 36 Q HA -0.097 4.244 4.340 0.001 0.000 0.200 36 Q C 1.946 177.660 176.000 -0.475 0.000 0.974 36 Q CA 1.398 56.967 55.803 -0.390 0.000 0.840 36 Q CB -0.221 28.355 28.738 -0.269 0.000 0.898 36 Q HN 0.688 nan 8.270 nan 0.000 0.430 37 L N 0.153 121.222 121.223 -0.256 0.000 2.093 37 L HA -0.183 4.158 4.340 0.001 0.000 0.208 37 L C 2.312 179.010 176.870 -0.287 0.000 1.085 37 L CA 0.763 55.497 54.840 -0.177 0.000 0.755 37 L CB -0.254 41.794 42.059 -0.017 0.000 0.904 37 L HN 0.323 nan 8.230 nan 0.000 0.435 38 L N -0.689 120.301 121.223 -0.388 0.000 2.072 38 L HA -0.169 4.172 4.340 0.001 0.000 0.205 38 L C 1.963 178.653 176.870 -0.299 0.000 1.079 38 L CA 0.919 55.459 54.840 -0.499 0.000 0.752 38 L CB -0.441 41.188 42.059 -0.717 0.000 0.906 38 L HN 0.245 nan 8.230 nan 0.000 0.436 39 D N -1.380 118.895 120.400 -0.209 0.000 2.277 39 D HA -0.110 4.531 4.640 0.001 0.000 0.208 39 D C 1.666 178.010 176.300 0.072 0.000 0.962 39 D CA 0.968 54.941 54.000 -0.044 0.000 0.865 39 D CB -0.006 40.783 40.800 -0.018 0.000 0.939 39 D HN 0.336 nan 8.370 nan 0.000 0.510 40 H N 0.071 119.070 119.070 -0.118 0.000 2.551 40 H HA 0.299 4.856 4.556 0.001 0.000 0.271 40 H C 0.258 175.478 175.328 -0.180 0.000 0.984 40 H CA -0.088 55.895 56.048 -0.108 0.000 1.164 40 H CB 0.220 29.936 29.762 -0.078 0.000 1.437 40 H HN 0.024 nan 8.280 nan 0.000 0.550 41 R N -0.364 119.990 120.500 -0.245 0.000 3.531 41 R HA -0.136 4.205 4.340 0.001 0.000 0.280 41 R C -0.041 175.924 176.300 -0.559 0.000 1.130 41 R CA 0.570 56.289 56.100 -0.636 0.000 0.757 41 R CB -2.169 27.991 30.300 -0.233 0.000 1.218 41 R HN 0.302 nan 8.270 nan 0.000 0.454 42 A N 0.466 123.060 122.820 -0.376 0.000 3.078 42 A HA 0.345 4.666 4.320 0.001 0.000 0.279 42 A C 0.779 178.303 177.584 -0.100 0.000 1.594 42 A CA -0.482 51.467 52.037 -0.147 0.000 1.301 42 A CB -0.358 18.623 19.000 -0.033 0.000 1.162 42 A HN 0.436 nan 8.150 nan 0.000 0.585 43 Y N 0.361 120.701 120.300 0.068 0.000 2.200 43 Y HA -0.220 4.331 4.550 0.001 0.000 0.290 43 Y C 2.156 178.158 175.900 0.170 0.000 1.137 43 Y CA 1.927 60.075 58.100 0.080 0.000 1.163 43 Y CB -0.068 38.396 38.460 0.007 0.000 0.988 43 Y HN 0.586 nan 8.280 nan 0.000 0.518 44 E N 0.414 120.774 120.200 0.268 0.000 2.058 44 E HA -0.227 4.124 4.350 0.001 0.000 0.194 44 E C 2.358 179.095 176.600 0.229 0.000 0.997 44 E CA 1.368 57.909 56.400 0.234 0.000 0.801 44 E CB -0.443 29.355 29.700 0.163 0.000 0.746 44 E HN 0.452 nan 8.360 nan 0.000 0.450 45 A N 0.199 123.121 122.820 0.170 0.000 1.898 45 A HA -0.169 4.151 4.320 0.001 0.000 0.216 45 A C 2.013 179.681 177.584 0.139 0.000 1.181 45 A CA 1.335 53.447 52.037 0.126 0.000 0.620 45 A CB -1.033 18.020 19.000 0.088 0.000 0.819 45 A HN 0.534 nan 8.150 nan 0.000 0.442 46 W N -0.478 120.816 121.300 -0.010 0.000 2.388 46 W HA -0.153 4.508 4.660 0.001 0.000 0.294 46 W C 1.706 178.227 176.519 0.003 0.000 1.212 46 W CA 1.621 58.939 57.345 -0.045 0.000 1.271 46 W CB -0.378 29.011 29.460 -0.118 0.000 1.126 46 W HN 0.338 nan 8.180 nan 0.000 0.535 47 F N 1.432 121.340 119.950 -0.070 0.000 2.186 47 F HA -0.047 4.481 4.527 0.001 0.000 0.299 47 F C 2.255 177.920 175.800 -0.225 0.000 1.090 47 F CA 2.096 59.934 58.000 -0.270 0.000 1.307 47 F CB -0.940 38.030 39.000 -0.051 0.000 1.019 47 F HN -0.092 nan 8.300 nan 0.000 0.489 48 A N 0.236 122.975 122.820 -0.135 0.000 2.186 48 A HA -0.124 4.197 4.320 0.001 0.000 0.219 48 A C 2.093 179.542 177.584 -0.224 0.000 1.159 48 A CA 1.537 53.477 52.037 -0.162 0.000 0.680 48 A CB -1.162 17.828 19.000 -0.018 0.000 0.787 48 A HN 0.524 nan 8.150 nan 0.000 0.467 49 L N -0.747 120.298 121.223 -0.297 0.000 2.509 49 L HA 0.157 4.498 4.340 0.001 0.000 0.222 49 L C 0.217 176.920 176.870 -0.279 0.000 1.123 49 L CA -0.179 54.530 54.840 -0.218 0.000 0.856 49 L CB -0.248 41.700 42.059 -0.184 0.000 0.985 49 L HN 0.261 nan 8.230 nan 0.000 0.456 50 L N 0.280 121.217 121.223 -0.477 0.000 2.305 50 L HA 0.189 4.530 4.340 0.001 0.000 0.281 50 L C 0.118 176.840 176.870 -0.246 0.000 1.085 50 L CA -0.279 54.322 54.840 -0.398 0.000 0.813 50 L CB 0.689 42.397 42.059 -0.585 0.000 1.157 50 L HN -0.005 nan 8.230 nan 0.000 0.436 51 D N 2.351 122.663 120.400 -0.147 0.000 2.341 51 D HA 0.033 4.674 4.640 0.001 0.000 0.245 51 D C 0.825 177.009 176.300 -0.194 0.000 1.106 51 D CA -0.160 53.747 54.000 -0.155 0.000 0.905 51 D CB 1.450 42.188 40.800 -0.103 0.000 1.202 51 D HN 0.462 nan 8.370 nan 0.000 0.426 52 K N 0.853 121.036 120.400 -0.363 0.000 2.211 52 K HA -0.155 4.165 4.320 0.001 0.000 0.204 52 K C 0.843 177.297 176.600 -0.244 0.000 1.047 52 K CA 1.036 57.000 56.287 -0.538 0.000 0.935 52 K CB 0.114 32.347 32.500 -0.445 0.000 0.728 52 K HN 0.459 nan 8.250 nan 0.000 0.452 53 D N 0.422 120.719 120.400 -0.173 0.000 2.491 53 D HA 0.012 4.653 4.640 0.001 0.000 0.228 53 D C 0.275 176.422 176.300 -0.256 0.000 1.183 53 D CA -0.304 53.598 54.000 -0.162 0.000 0.827 53 D CB -0.406 40.345 40.800 -0.082 0.000 0.989 53 D HN 0.110 nan 8.370 nan 0.000 0.494 54 I N 1.293 121.756 120.570 -0.179 0.000 2.648 54 I HA -0.013 4.158 4.170 0.001 0.000 0.284 54 I C -0.372 175.587 176.117 -0.263 0.000 1.153 54 I CA -0.052 61.179 61.300 -0.114 0.000 1.426 54 I CB 0.411 38.425 38.000 0.024 0.000 1.381 54 I HN 0.049 nan 8.210 nan 0.000 0.571 55 H N 7.680 126.844 119.070 0.157 0.000 2.718 55 H HA 0.139 4.696 4.556 0.001 0.000 0.295 55 H C -1.430 174.059 175.328 0.267 0.000 1.051 55 H CA -0.397 55.760 56.048 0.182 0.000 1.260 55 H CB 0.779 30.596 29.762 0.090 0.000 1.403 55 H HN 0.537 nan 8.280 nan 0.000 0.488 56 Y N 4.398 124.867 120.300 0.282 0.000 2.518 56 Y HA 0.235 4.786 4.550 0.001 0.000 0.344 56 Y C -1.428 174.708 175.900 0.393 0.000 0.982 56 Y CA -0.956 57.316 58.100 0.286 0.000 1.234 56 Y CB 0.205 38.810 38.460 0.241 0.000 1.114 56 Y HN 0.419 nan 8.280 nan 0.000 0.515 57 F N 7.719 127.637 119.950 -0.053 0.000 2.518 57 F HA 0.559 5.087 4.527 0.001 0.000 0.323 57 F C -1.370 174.418 175.800 -0.020 0.000 1.129 57 F CA -1.383 56.649 58.000 0.052 0.000 0.920 57 F CB 1.485 40.526 39.000 0.068 0.000 1.160 57 F HN 0.433 nan 8.300 nan 0.000 0.440 58 M N 9.961 129.294 119.600 -0.445 0.000 2.007 58 M HA 0.391 4.872 4.480 0.001 0.000 0.285 58 M C -2.802 173.165 176.300 -0.556 0.000 0.893 58 M CA -2.005 53.060 55.300 -0.391 0.000 0.925 58 M CB 1.486 34.088 32.600 0.003 0.000 1.568 58 M HN 0.283 nan 8.290 nan 0.000 0.414 59 P HA 0.193 nan 4.420 nan 0.000 0.274 59 P C -0.838 176.401 177.300 -0.103 0.000 1.237 59 P CA -0.298 62.528 63.100 -0.458 0.000 0.793 59 P CB 0.763 32.348 31.700 -0.191 0.000 0.977 60 L N 1.060 122.189 121.223 -0.156 0.000 2.452 60 L HA 0.341 4.682 4.340 0.001 0.000 0.267 60 L C 1.258 178.131 176.870 0.005 0.000 1.188 60 L CA 0.043 54.805 54.840 -0.130 0.000 0.821 60 L CB -0.132 41.814 42.059 -0.189 0.000 1.102 60 L HN 0.398 nan 8.230 nan 0.000 0.470 61 R N 0.559 121.039 120.500 -0.033 0.000 2.532 61 R HA 0.482 4.823 4.340 0.001 0.000 0.297 61 R C -0.880 175.326 176.300 -0.155 0.000 0.984 61 R CA -0.379 55.578 56.100 -0.238 0.000 0.884 61 R CB 1.831 31.959 30.300 -0.286 0.000 1.182 61 R HN 0.848 nan 8.270 nan 0.000 0.442 62 T N -0.017 114.427 114.554 -0.184 0.000 2.942 62 T HA 0.429 4.780 4.350 0.001 0.000 0.289 62 T C -0.296 174.345 174.700 -0.099 0.000 1.044 62 T CA -1.061 60.978 62.100 -0.101 0.000 1.023 62 T CB 1.342 70.170 68.868 -0.067 0.000 1.123 62 T HN 0.404 nan 8.240 nan 0.000 0.512 63 N N 2.410 121.074 118.700 -0.061 0.000 2.406 63 N HA 0.307 5.048 4.740 0.001 0.000 0.251 63 N C -0.456 175.032 175.510 -0.037 0.000 1.069 63 N CA -0.443 52.578 53.050 -0.048 0.000 0.947 63 N CB 0.631 39.098 38.487 -0.034 0.000 1.111 63 N HN 0.396 nan 8.380 nan 0.000 0.497 64 R N 1.501 121.979 120.500 -0.036 0.000 2.750 64 R HA 0.469 4.809 4.340 0.001 0.000 0.281 64 R C 0.428 176.720 176.300 -0.012 0.000 0.972 64 R CA -0.812 55.275 56.100 -0.020 0.000 0.912 64 R CB 1.312 31.602 30.300 -0.018 0.000 1.187 64 R HN 0.368 nan 8.270 nan 0.000 0.464 65 M N 2.233 121.830 119.600 -0.005 0.000 2.232 65 M HA 0.083 4.564 4.480 0.001 0.000 0.321 65 M C 1.844 178.147 176.300 0.005 0.000 1.101 65 M CA -0.246 55.054 55.300 -0.000 0.000 1.181 65 M CB 0.148 32.749 32.600 0.002 0.000 1.432 65 M HN 0.421 nan 8.290 nan 0.000 0.457 66 I N 1.002 121.576 120.570 0.008 0.000 2.236 66 I HA -0.290 3.881 4.170 0.001 0.000 0.249 66 I C 2.246 178.375 176.117 0.020 0.000 1.102 66 I CA 1.692 63.000 61.300 0.015 0.000 1.365 66 I CB -1.220 36.788 38.000 0.014 0.000 1.051 66 I HN 0.723 nan 8.210 nan 0.000 0.420 67 R N 1.177 121.688 120.500 0.017 0.000 2.092 67 R HA -0.113 4.228 4.340 0.001 0.000 0.231 67 R C 1.526 177.840 176.300 0.023 0.000 1.119 67 R CA 1.157 57.269 56.100 0.020 0.000 0.970 67 R CB -0.059 30.251 30.300 0.016 0.000 0.864 67 R HN 0.398 nan 8.270 nan 0.000 0.440 68 E N -1.104 119.108 120.200 0.019 0.000 2.370 68 E HA 0.102 4.452 4.350 0.001 0.000 0.194 68 E C 0.877 177.492 176.600 0.024 0.000 1.057 68 E CA 0.142 56.554 56.400 0.021 0.000 1.011 68 E CB 0.755 30.463 29.700 0.014 0.000 1.132 68 E HN 0.500 nan 8.360 nan 0.000 0.450 69 G N 2.029 110.847 108.800 0.031 0.000 2.535 69 G HA2 -0.256 3.705 3.960 0.001 0.000 0.218 69 G HA3 -0.256 3.705 3.960 0.001 0.000 0.218 69 G C 1.409 176.344 174.900 0.059 0.000 1.122 69 G CA 0.397 45.519 45.100 0.038 0.000 0.769 69 G HN 0.284 nan 8.290 nan 0.000 0.549 70 E N 0.504 120.740 120.200 0.060 0.000 2.435 70 E HA 0.032 4.383 4.350 0.001 0.000 0.195 70 E C 1.840 178.488 176.600 0.079 0.000 1.029 70 E CA 0.144 56.590 56.400 0.076 0.000 0.865 70 E CB -0.307 29.431 29.700 0.064 0.000 0.833 70 E HN 0.471 nan 8.360 nan 0.000 0.510 71 L N 0.724 121.981 121.223 0.056 0.000 2.607 71 L HA 0.178 4.519 4.340 0.001 0.000 0.228 71 L C 2.315 179.204 176.870 0.030 0.000 1.123 71 L CA 0.001 54.869 54.840 0.048 0.000 0.890 71 L CB -0.053 42.023 42.059 0.029 0.000 1.103 71 L HN 0.076 nan 8.230 nan 0.000 0.468 72 E N 0.645 120.855 120.200 0.017 0.000 2.070 72 E HA -0.201 4.150 4.350 0.001 0.000 0.197 72 E C -0.124 176.361 176.600 -0.191 0.000 1.004 72 E CA 1.482 57.821 56.400 -0.101 0.000 0.805 72 E CB 0.138 29.760 29.700 -0.129 0.000 0.744 72 E HN 0.330 nan 8.360 nan 0.000 0.451 73 Y N 0.136 120.457 120.300 0.034 0.000 2.419 73 Y HA 0.178 4.729 4.550 0.001 0.000 0.328 73 Y C 0.506 176.433 175.900 0.046 0.000 1.162 73 Y CA -0.813 57.310 58.100 0.037 0.000 1.174 73 Y CB 1.615 40.109 38.460 0.056 0.000 1.228 73 Y HN -0.053 nan 8.280 nan 0.000 0.473 74 S N 0.460 116.291 115.700 0.218 0.000 2.593 74 S HA 0.607 5.078 4.470 0.001 0.000 0.269 74 S C 0.338 175.068 174.600 0.217 0.000 1.334 74 S CA -0.359 57.936 58.200 0.158 0.000 1.015 74 S CB 0.970 64.229 63.200 0.099 0.000 0.912 74 S HN 0.903 nan 8.310 nan 0.000 0.541 75 G N -0.087 108.807 108.800 0.157 0.000 2.642 75 G HA2 0.337 4.298 3.960 0.001 0.000 0.291 75 G HA3 0.337 4.298 3.960 0.001 0.000 0.291 75 G C 0.165 175.123 174.900 0.097 0.000 1.345 75 G CA -0.484 44.691 45.100 0.124 0.000 1.043 75 G HN 0.737 nan 8.290 nan 0.000 0.528 76 D N -1.081 119.325 120.400 0.010 0.000 2.158 76 D HA -0.117 4.523 4.640 0.001 0.000 0.197 76 D C 1.982 178.263 176.300 -0.030 0.000 0.995 76 D CA 1.363 55.321 54.000 -0.070 0.000 0.846 76 D CB 0.310 41.065 40.800 -0.075 0.000 0.941 76 D HN 0.265 nan 8.370 nan 0.000 0.456 77 Q N 0.048 119.854 119.800 0.010 0.000 2.219 77 Q HA 0.144 4.485 4.340 0.001 0.000 0.209 77 Q C -0.483 175.540 176.000 0.040 0.000 0.854 77 Q CA 0.047 55.861 55.803 0.019 0.000 0.960 77 Q CB 0.953 29.698 28.738 0.012 0.000 1.116 77 Q HN 0.360 nan 8.270 nan 0.000 0.500 78 D N 0.176 120.614 120.400 0.063 0.000 2.437 78 D HA 0.322 4.962 4.640 0.001 0.000 0.259 78 D C 0.567 176.914 176.300 0.077 0.000 1.118 78 D CA -0.615 53.424 54.000 0.064 0.000 1.017 78 D CB 1.279 42.120 40.800 0.068 0.000 1.120 78 D HN -0.064 nan 8.370 nan 0.000 0.541 79 L N 0.081 121.329 121.223 0.042 0.000 2.476 79 L HA 0.416 4.757 4.340 0.001 0.000 0.264 79 L C 0.431 177.301 176.870 -0.000 0.000 1.224 79 L CA 0.095 54.947 54.840 0.020 0.000 0.821 79 L CB 0.383 42.429 42.059 -0.021 0.000 1.101 79 L HN 0.476 nan 8.230 nan 0.000 0.488 80 A N -0.491 122.302 122.820 -0.046 0.000 2.602 80 A HA 0.420 4.741 4.320 0.001 0.000 0.290 80 A C 0.067 177.512 177.584 -0.232 0.000 1.114 80 A CA -0.621 51.322 52.037 -0.156 0.000 0.683 80 A CB 0.906 19.917 19.000 0.019 0.000 1.281 80 A HN 0.782 nan 8.150 nan 0.000 0.416 81 H N -0.590 118.415 119.070 -0.108 0.000 2.372 81 H HA 0.217 4.774 4.556 0.001 0.000 0.301 81 H C -0.508 174.577 175.328 -0.405 0.000 1.065 81 H CA 1.445 57.362 56.048 -0.219 0.000 1.364 81 H CB 0.066 29.730 29.762 -0.163 0.000 1.406 81 H HN 0.466 nan 8.280 nan 0.000 0.521 82 F N 0.202 120.211 119.950 0.099 0.000 2.565 82 F HA 0.312 4.840 4.527 0.001 0.000 0.313 82 F C -0.543 175.391 175.800 0.223 0.000 1.091 82 F CA -0.930 57.178 58.000 0.181 0.000 0.915 82 F CB 2.515 41.675 39.000 0.267 0.000 1.208 82 F HN -0.193 nan 8.300 nan 0.000 0.453 83 D N 2.424 123.138 120.400 0.524 0.000 2.445 83 D HA 0.167 4.808 4.640 0.001 0.000 0.236 83 D C -1.245 175.319 176.300 0.440 0.000 1.315 83 D CA -0.190 54.149 54.000 0.565 0.000 0.924 83 D CB 0.581 41.681 40.800 0.501 0.000 1.447 83 D HN 0.381 nan 8.370 nan 0.000 0.532 84 E N 0.601 121.094 120.200 0.489 0.000 2.277 84 E HA 0.561 4.911 4.350 0.001 0.000 0.266 84 E C 0.356 177.147 176.600 0.318 0.000 0.901 84 E CA -0.697 55.943 56.400 0.400 0.000 0.782 84 E CB 1.839 31.811 29.700 0.453 0.000 1.228 84 E HN 0.427 nan 8.360 nan 0.000 0.424 85 T N -2.901 111.792 114.554 0.231 0.000 2.870 85 T HA 0.215 4.566 4.350 0.001 0.000 0.277 85 T C 1.038 175.846 174.700 0.180 0.000 1.000 85 T CA -0.548 61.642 62.100 0.150 0.000 0.982 85 T CB 1.197 70.137 68.868 0.120 0.000 1.249 85 T HN 0.534 nan 8.240 nan 0.000 0.589 86 H N 0.103 119.211 119.070 0.065 0.000 2.387 86 H HA -0.043 4.514 4.556 0.001 0.000 0.299 86 H C 1.733 177.205 175.328 0.240 0.000 1.090 86 H CA 2.206 58.331 56.048 0.128 0.000 1.332 86 H CB 0.160 29.930 29.762 0.014 0.000 1.386 86 H HN 0.795 nan 8.280 nan 0.000 0.516 87 E N -0.600 119.747 120.200 0.245 0.000 2.072 87 E HA -0.125 4.226 4.350 0.001 0.000 0.191 87 E C 2.356 179.065 176.600 0.182 0.000 0.985 87 E CA 1.914 58.436 56.400 0.204 0.000 0.801 87 E CB 0.103 29.898 29.700 0.158 0.000 0.750 87 E HN 0.603 nan 8.360 nan 0.000 0.452 88 T N -1.291 113.360 114.554 0.163 0.000 2.937 88 T HA -0.043 4.308 4.350 0.001 0.000 0.260 88 T C 1.871 176.646 174.700 0.125 0.000 1.051 88 T CA 0.426 62.612 62.100 0.143 0.000 1.141 88 T CB 0.019 68.985 68.868 0.163 0.000 0.879 88 T HN -0.080 nan 8.240 nan 0.000 0.459 89 M N 0.649 120.337 119.600 0.148 0.000 2.149 89 M HA 0.032 4.513 4.480 0.001 0.000 0.261 89 M C 2.160 178.401 176.300 -0.098 0.000 1.064 89 M CA 1.312 56.685 55.300 0.122 0.000 1.102 89 M CB -1.358 31.368 32.600 0.210 0.000 1.369 89 M HN 0.448 nan 8.290 nan 0.000 0.408 90 Y N 0.909 121.014 120.300 -0.326 0.000 2.165 90 Y HA -0.122 4.429 4.550 0.001 0.000 0.286 90 Y C 2.257 177.938 175.900 -0.364 0.000 1.155 90 Y CA 1.870 59.558 58.100 -0.687 0.000 1.164 90 Y CB -0.880 37.340 38.460 -0.400 0.000 0.978 90 Y HN 0.242 nan 8.280 nan 0.000 0.513 91 G N 0.146 108.787 108.800 -0.265 0.000 2.442 91 G HA2 -0.257 3.704 3.960 0.001 0.000 0.219 91 G HA3 -0.257 3.704 3.960 0.001 0.000 0.219 91 G C 1.765 176.522 174.900 -0.239 0.000 1.141 91 G CA 0.877 45.821 45.100 -0.260 0.000 0.763 91 G HN 0.401 nan 8.290 nan 0.000 0.554 92 R N -0.557 119.865 120.500 -0.129 0.000 2.115 92 R HA 0.041 4.382 4.340 0.001 0.000 0.230 92 R C 2.398 178.650 176.300 -0.081 0.000 1.111 92 R CA 0.816 56.904 56.100 -0.020 0.000 0.976 92 R CB -0.309 30.107 30.300 0.193 0.000 0.870 92 R HN 0.334 nan 8.270 nan 0.000 0.445 93 I N 0.625 121.038 120.570 -0.262 0.000 2.439 93 I HA -0.178 3.993 4.170 0.001 0.000 0.251 93 I C 2.279 178.183 176.117 -0.356 0.000 1.139 93 I CA 1.233 62.335 61.300 -0.330 0.000 1.438 93 I CB -0.120 37.590 38.000 -0.483 0.000 1.085 93 I HN 0.005 nan 8.210 nan 0.000 0.427 94 R N 0.280 120.491 120.500 -0.483 0.000 2.091 94 R HA -0.232 4.108 4.340 0.001 0.000 0.238 94 R C 2.279 178.423 176.300 -0.261 0.000 1.136 94 R CA 1.695 57.556 56.100 -0.398 0.000 0.959 94 R CB -0.354 29.668 30.300 -0.463 0.000 0.856 94 R HN 0.305 nan 8.270 nan 0.000 0.437 95 K N 0.545 120.804 120.400 -0.235 0.000 2.025 95 K HA -0.091 4.230 4.320 0.001 0.000 0.207 95 K C 1.899 178.373 176.600 -0.210 0.000 1.049 95 K CA 1.259 57.427 56.287 -0.199 0.000 0.933 95 K CB -0.163 32.242 32.500 -0.158 0.000 0.714 95 K HN 0.042 nan 8.250 nan 0.000 0.438 96 V N 1.576 121.351 119.914 -0.230 0.000 2.970 96 V HA -0.107 4.014 4.120 0.001 0.000 0.260 96 V C 1.531 177.483 176.094 -0.236 0.000 1.100 96 V CA 2.087 64.209 62.300 -0.297 0.000 1.122 96 V CB -0.266 31.257 31.823 -0.501 0.000 0.721 96 V HN 0.742 nan 8.190 nan 0.000 0.483 97 T N -3.000 111.449 114.554 -0.175 0.000 3.086 97 T HA 0.173 4.524 4.350 0.001 0.000 0.250 97 T C 0.890 175.535 174.700 -0.092 0.000 1.074 97 T CA 0.552 62.609 62.100 -0.071 0.000 0.988 97 T CB 0.066 68.915 68.868 -0.031 0.000 0.988 97 T HN 0.327 nan 8.240 nan 0.000 0.530 98 S N 0.892 116.502 115.700 -0.149 0.000 2.545 98 S HA 0.206 4.677 4.470 0.001 0.000 0.275 98 S C 0.714 175.191 174.600 -0.205 0.000 1.299 98 S CA -0.595 57.497 58.200 -0.179 0.000 1.048 98 S CB 0.593 63.656 63.200 -0.229 0.000 0.938 98 S HN 0.174 nan 8.310 nan 0.000 0.496 99 D N 2.399 122.688 120.400 -0.184 0.000 2.310 99 D HA -0.066 4.575 4.640 0.001 0.000 0.212 99 D C 1.487 177.543 176.300 -0.405 0.000 0.965 99 D CA 1.150 55.041 54.000 -0.181 0.000 0.879 99 D CB 0.032 40.777 40.800 -0.091 0.000 0.921 99 D HN 0.474 nan 8.370 nan 0.000 0.510 100 V N -2.922 116.627 119.914 -0.608 0.000 3.319 100 V HA 0.471 4.592 4.120 0.001 0.000 0.317 100 V C 1.035 176.236 176.094 -1.489 0.000 1.411 100 V CA -0.212 61.313 62.300 -1.292 0.000 1.112 100 V CB 0.362 31.782 31.823 -0.671 0.000 1.031 100 V HN -0.033 nan 8.190 nan 0.000 0.448 101 G N 0.173 108.468 108.800 -0.841 0.000 2.915 101 G HA2 0.288 4.248 3.960 0.001 0.000 0.298 101 G HA3 0.288 4.248 3.960 0.001 0.000 0.298 101 G C 0.241 174.915 174.900 -0.377 0.000 0.837 101 G CA -0.479 44.291 45.100 -0.549 0.000 1.752 101 G HN 0.634 nan 8.290 nan 0.000 0.526 102 W N 1.987 123.273 121.300 -0.023 0.000 2.392 102 W HA -0.047 4.613 4.660 0.001 0.000 0.279 102 W C 2.397 178.906 176.519 -0.018 0.000 1.225 102 W CA 0.495 57.830 57.345 -0.017 0.000 1.233 102 W CB 0.094 29.546 29.460 -0.014 0.000 1.122 102 W HN 0.550 nan 8.180 nan 0.000 0.561 103 A N 0.284 123.187 122.820 0.139 0.000 2.019 103 A HA -0.147 4.174 4.320 0.001 0.000 0.219 103 A C 1.534 179.140 177.584 0.037 0.000 1.164 103 A CA 1.428 53.507 52.037 0.070 0.000 0.644 103 A CB -0.242 18.769 19.000 0.019 0.000 0.805 103 A HN 0.166 nan 8.150 nan 0.000 0.449 104 E N -0.615 119.590 120.200 0.009 0.000 2.995 104 E HA 0.153 4.504 4.350 0.001 0.000 0.203 104 E C -1.112 175.506 176.600 0.030 0.000 0.980 104 E CA -0.135 56.271 56.400 0.010 0.000 1.172 104 E CB 0.046 29.725 29.700 -0.036 0.000 1.088 104 E HN 0.430 nan 8.360 nan 0.000 0.463 105 N N 1.528 120.269 118.700 0.069 0.000 2.621 105 N HA 0.245 4.986 4.740 0.001 0.000 0.271 105 N C -2.935 172.682 175.510 0.179 0.000 1.181 105 N CA -1.567 51.543 53.050 0.100 0.000 0.805 105 N CB 1.348 39.863 38.487 0.046 0.000 1.351 105 N HN -0.221 nan 8.380 nan 0.000 0.539 106 P HA 0.201 nan 4.420 nan 0.000 0.266 106 P C -2.525 174.821 177.300 0.077 0.000 1.195 106 P CA -0.648 62.505 63.100 0.087 0.000 0.768 106 P CB 0.114 31.857 31.700 0.071 0.000 0.838 107 P HA 0.033 nan 4.420 nan 0.000 0.270 107 P C -0.320 177.024 177.300 0.073 0.000 1.223 107 P CA 0.075 63.224 63.100 0.082 0.000 0.785 107 P CB 0.571 32.334 31.700 0.105 0.000 0.923 108 S N 1.233 116.977 115.700 0.074 0.000 2.634 108 S HA 0.331 4.802 4.470 0.001 0.000 0.261 108 S C 0.391 175.035 174.600 0.074 0.000 1.271 108 S CA -0.569 57.668 58.200 0.063 0.000 0.985 108 S CB 0.251 63.480 63.200 0.048 0.000 0.968 108 S HN 0.335 nan 8.310 nan 0.000 0.568 109 R N 1.315 121.860 120.500 0.074 0.000 2.388 109 R HA 0.409 4.750 4.340 0.001 0.000 0.314 109 R C -0.589 175.777 176.300 0.110 0.000 0.959 109 R CA -0.374 55.781 56.100 0.091 0.000 0.851 109 R CB 1.422 31.779 30.300 0.095 0.000 1.168 109 R HN 0.748 nan 8.270 nan 0.000 0.472 110 T N -0.448 114.163 114.554 0.095 0.000 2.918 110 T HA 0.612 4.963 4.350 0.001 0.000 0.286 110 T C -0.302 174.446 174.700 0.081 0.000 1.026 110 T CA -1.047 61.093 62.100 0.067 0.000 1.031 110 T CB 2.130 70.998 68.868 0.001 0.000 1.046 110 T HN 0.280 nan 8.240 nan 0.000 0.479 111 R N 0.879 121.410 120.500 0.051 0.000 2.483 111 R HA 0.419 4.760 4.340 0.001 0.000 0.303 111 R C -1.637 174.647 176.300 -0.027 0.000 0.987 111 R CA -0.675 55.454 56.100 0.049 0.000 0.881 111 R CB 0.286 30.608 30.300 0.036 0.000 1.177 111 R HN 0.865 nan 8.270 nan 0.000 0.451 112 H N 3.860 122.941 119.070 0.018 0.000 2.818 112 H HA 0.283 4.840 4.556 0.001 0.000 0.269 112 H C -0.590 174.773 175.328 0.059 0.000 1.277 112 H CA -0.513 55.555 56.048 0.033 0.000 1.290 112 H CB 0.600 30.328 29.762 -0.057 0.000 1.479 112 H HN 0.230 nan 8.280 nan 0.000 0.507 113 L N 4.654 125.981 121.223 0.173 0.000 2.325 113 L HA 0.234 4.574 4.340 0.001 0.000 0.284 113 L C -0.736 176.248 176.870 0.190 0.000 1.089 113 L CA -0.188 54.730 54.840 0.129 0.000 0.836 113 L CB 0.323 42.431 42.059 0.082 0.000 1.184 113 L HN 0.337 nan 8.230 nan 0.000 0.444 114 V N 4.969 124.996 119.914 0.189 0.000 2.398 114 V HA 0.741 4.862 4.120 0.001 0.000 0.286 114 V C 0.092 176.347 176.094 0.269 0.000 1.026 114 V CA -0.171 62.276 62.300 0.244 0.000 0.868 114 V CB 1.258 33.251 31.823 0.284 0.000 0.982 114 V HN 0.885 nan 8.190 nan 0.000 0.443 115 S N 3.207 119.029 115.700 0.204 0.000 2.790 115 S HA 0.497 4.968 4.470 0.001 0.000 0.292 115 S C -0.362 174.318 174.600 0.134 0.000 1.197 115 S CA -0.399 57.910 58.200 0.181 0.000 0.851 115 S CB 1.173 64.450 63.200 0.130 0.000 1.217 115 S HN 0.873 nan 8.310 nan 0.000 0.526 116 N N -0.151 118.615 118.700 0.110 0.000 2.735 116 N HA -0.129 4.612 4.740 0.001 0.000 0.248 116 N C -0.664 174.899 175.510 0.087 0.000 1.083 116 N CA 0.906 54.007 53.050 0.085 0.000 0.703 116 N CB -1.746 36.782 38.487 0.068 0.000 1.005 116 N HN 0.376 nan 8.380 nan 0.000 0.550 117 V N 1.076 121.051 119.914 0.101 0.000 2.421 117 V HA 0.162 4.282 4.120 0.001 0.000 0.271 117 V C 0.937 177.076 176.094 0.076 0.000 1.031 117 V CA 0.146 62.510 62.300 0.107 0.000 1.032 117 V CB 0.129 32.028 31.823 0.126 0.000 1.009 117 V HN 0.187 nan 8.190 nan 0.000 0.477 118 I N 5.930 126.546 120.570 0.077 0.000 2.382 118 I HA 0.441 4.612 4.170 0.001 0.000 0.286 118 I C -0.383 175.770 176.117 0.060 0.000 1.002 118 I CA -0.559 60.778 61.300 0.061 0.000 1.135 118 I CB 1.881 39.919 38.000 0.063 0.000 1.288 118 I HN 0.274 nan 8.210 nan 0.000 0.448 119 V N 6.257 126.192 119.914 0.034 0.000 2.483 119 V HA 0.477 4.598 4.120 0.001 0.000 0.295 119 V C -0.120 176.007 176.094 0.055 0.000 1.035 119 V CA -0.794 61.518 62.300 0.020 0.000 0.896 119 V CB 1.854 33.633 31.823 -0.074 0.000 0.986 119 V HN 0.630 nan 8.190 nan 0.000 0.447 120 K N 2.932 123.391 120.400 0.098 0.000 2.507 120 K HA 0.463 4.784 4.320 0.001 0.000 0.252 120 K C -0.652 176.061 176.600 0.188 0.000 0.943 120 K CA -0.567 55.791 56.287 0.119 0.000 0.808 120 K CB 1.874 34.433 32.500 0.098 0.000 1.142 120 K HN 0.789 nan 8.250 nan 0.000 0.426 121 E N 2.156 122.476 120.200 0.199 0.000 2.290 121 E HA 0.028 4.379 4.350 0.001 0.000 0.277 121 E C 0.275 176.927 176.600 0.087 0.000 1.035 121 E CA 0.003 56.541 56.400 0.229 0.000 0.873 121 E CB 1.104 30.933 29.700 0.216 0.000 1.029 121 E HN 0.660 nan 8.360 nan 0.000 0.419 122 T N -0.232 114.327 114.554 0.007 0.000 2.833 122 T HA 0.320 4.670 4.350 0.001 0.000 0.312 122 T C 1.221 175.902 174.700 -0.032 0.000 1.085 122 T CA -0.193 61.895 62.100 -0.020 0.000 0.955 122 T CB 0.770 69.604 68.868 -0.057 0.000 1.353 122 T HN 0.388 nan 8.240 nan 0.000 0.544 123 A N -0.017 122.782 122.820 -0.034 0.000 2.168 123 A HA 0.263 4.584 4.320 0.001 0.000 0.215 123 A C 1.071 178.622 177.584 -0.054 0.000 1.152 123 A CA 0.360 52.377 52.037 -0.033 0.000 0.716 123 A CB -0.872 18.112 19.000 -0.026 0.000 0.794 123 A HN 0.813 nan 8.150 nan 0.000 0.465 124 T N 2.018 116.520 114.554 -0.086 0.000 2.807 124 T HA 0.499 4.850 4.350 0.001 0.000 0.279 124 T C -2.950 171.649 174.700 -0.168 0.000 0.993 124 T CA -1.382 60.652 62.100 -0.110 0.000 0.970 124 T CB 1.945 70.744 68.868 -0.115 0.000 0.950 124 T HN 0.071 nan 8.240 nan 0.000 0.441 125 P HA 0.184 nan 4.420 nan 0.000 0.267 125 P C -0.104 177.040 177.300 -0.259 0.000 1.200 125 P CA 0.271 63.276 63.100 -0.158 0.000 0.772 125 P CB 0.388 32.040 31.700 -0.081 0.000 0.855 126 D N -1.643 118.533 120.400 -0.374 0.000 2.946 126 D HA -0.113 4.528 4.640 0.001 0.000 0.202 126 D C -0.320 175.504 176.300 -0.794 0.000 1.068 126 D CA 1.559 55.307 54.000 -0.421 0.000 1.011 126 D CB -1.891 38.814 40.800 -0.157 0.000 1.105 126 D HN 0.388 nan 8.370 nan 0.000 0.425 127 T N 0.453 114.454 114.554 -0.922 0.000 2.779 127 T HA 0.647 4.998 4.350 0.001 0.000 0.280 127 T C -0.229 173.957 174.700 -0.856 0.000 0.987 127 T CA -0.428 61.260 62.100 -0.687 0.000 0.966 127 T CB 0.879 69.566 68.868 -0.301 0.000 0.933 127 T HN -0.067 nan 8.240 nan 0.000 0.442 128 F N 0.878 120.824 119.950 -0.007 0.000 2.565 128 F HA 0.452 4.980 4.527 0.001 0.000 0.313 128 F C 0.531 176.324 175.800 -0.013 0.000 1.091 128 F CA -1.212 56.777 58.000 -0.018 0.000 0.915 128 F CB 1.623 40.591 39.000 -0.053 0.000 1.208 128 F HN 0.374 nan 8.300 nan 0.000 0.453 129 E N 2.143 122.448 120.200 0.175 0.000 2.130 129 E HA 0.512 4.863 4.350 0.001 0.000 0.284 129 E C -1.143 175.535 176.600 0.130 0.000 1.018 129 E CA -0.521 55.953 56.400 0.124 0.000 0.817 129 E CB 1.735 31.489 29.700 0.090 0.000 1.078 129 E HN 0.313 nan 8.360 nan 0.000 0.396 130 V N 3.412 123.406 119.914 0.133 0.000 2.555 130 V HA 0.342 4.462 4.120 0.001 0.000 0.302 130 V C -0.361 175.822 176.094 0.149 0.000 1.038 130 V CA -0.988 61.398 62.300 0.143 0.000 0.887 130 V CB 1.860 33.792 31.823 0.182 0.000 0.991 130 V HN 0.598 nan 8.190 nan 0.000 0.434 131 N N 2.042 120.817 118.700 0.126 0.000 2.354 131 N HA 0.709 5.450 4.740 0.001 0.000 0.287 131 N C -0.862 174.707 175.510 0.097 0.000 1.016 131 N CA -0.201 52.911 53.050 0.103 0.000 0.871 131 N CB 1.710 40.247 38.487 0.084 0.000 1.299 131 N HN 0.925 nan 8.380 nan 0.000 0.482 132 S N 1.593 117.339 115.700 0.076 0.000 2.541 132 S HA 0.841 5.311 4.470 0.001 0.000 0.271 132 S C -0.856 173.809 174.600 0.110 0.000 1.133 132 S CA -0.994 57.241 58.200 0.060 0.000 0.876 132 S CB 1.400 64.564 63.200 -0.060 0.000 1.105 132 S HN 0.608 nan 8.310 nan 0.000 0.470 133 A N 1.579 124.468 122.820 0.116 0.000 2.264 133 A HA 0.965 5.285 4.320 0.001 0.000 0.304 133 A C -0.495 177.229 177.584 0.233 0.000 1.100 133 A CA -0.840 51.270 52.037 0.122 0.000 0.839 133 A CB 0.238 19.267 19.000 0.049 0.000 1.121 133 A HN 1.762 nan 8.150 nan 0.000 0.496 134 F N -1.506 118.483 119.950 0.065 0.000 2.678 134 F HA 0.753 5.280 4.527 0.001 0.000 0.308 134 F C -1.504 174.361 175.800 0.109 0.000 1.118 134 F CA -1.163 56.889 58.000 0.088 0.000 0.959 134 F CB 1.131 40.196 39.000 0.108 0.000 1.305 134 F HN 0.352 nan 8.300 nan 0.000 0.443 135 I N 3.792 124.498 120.570 0.227 0.000 2.410 135 I HA 0.376 4.547 4.170 0.001 0.000 0.286 135 I C -1.218 175.091 176.117 0.320 0.000 1.009 135 I CA -0.738 60.667 61.300 0.177 0.000 1.111 135 I CB 1.943 40.001 38.000 0.097 0.000 1.262 135 I HN 0.661 nan 8.210 nan 0.000 0.443 136 L N 7.299 128.769 121.223 0.412 0.000 2.257 136 L HA 0.375 4.716 4.340 0.001 0.000 0.290 136 L C -1.254 175.760 176.870 0.240 0.000 1.044 136 L CA -0.590 54.373 54.840 0.206 0.000 0.810 136 L CB 0.923 43.035 42.059 0.087 0.000 1.193 136 L HN 0.528 nan 8.230 nan 0.000 0.425 137 Y N 6.093 126.397 120.300 0.005 0.000 2.369 137 Y HA 0.393 4.944 4.550 0.001 0.000 0.337 137 Y C -0.400 175.497 175.900 -0.005 0.000 0.961 137 Y CA -0.601 57.504 58.100 0.007 0.000 1.186 137 Y CB 0.486 38.940 38.460 -0.009 0.000 1.139 137 Y HN 0.493 nan 8.280 nan 0.000 0.494 138 R N 6.156 126.553 120.500 -0.172 0.000 2.338 138 R HA 0.296 4.637 4.340 0.001 0.000 0.317 138 R C -1.514 174.655 176.300 -0.219 0.000 0.968 138 R CA -0.302 55.746 56.100 -0.086 0.000 0.849 138 R CB 1.100 31.427 30.300 0.046 0.000 1.128 138 R HN 0.852 nan 8.270 nan 0.000 0.448 139 N N 4.043 122.718 118.700 -0.042 0.000 2.296 139 N HA 0.343 5.084 4.740 0.001 0.000 0.294 139 N C -1.241 174.282 175.510 0.022 0.000 1.033 139 N CA -0.434 52.606 53.050 -0.015 0.000 0.839 139 N CB 1.823 40.393 38.487 0.138 0.000 1.395 139 N HN 0.744 nan 8.380 nan 0.000 0.479 140 R N 3.058 123.562 120.500 0.006 0.000 2.799 140 R HA 0.559 4.900 4.340 0.001 0.000 0.270 140 R C 0.383 176.694 176.300 0.019 0.000 1.010 140 R CA -0.572 55.541 56.100 0.022 0.000 0.916 140 R CB 1.017 31.332 30.300 0.025 0.000 1.228 140 R HN 0.442 nan 8.270 nan 0.000 0.469 141 L N -1.366 119.872 121.223 0.026 0.000 6.412 141 L HA -0.425 3.916 4.340 0.001 0.000 0.053 141 L C 1.448 178.329 176.870 0.018 0.000 2.199 141 L CA 1.705 56.558 54.840 0.022 0.000 1.611 141 L CB -1.203 40.865 42.059 0.015 0.000 2.801 141 L HN 0.866 nan 8.230 nan 0.000 1.044 142 E N -0.417 119.790 120.200 0.011 0.000 2.057 142 E HA 0.051 4.402 4.350 0.001 0.000 0.190 142 E C 1.456 178.062 176.600 0.010 0.000 0.969 142 E CA 1.048 57.455 56.400 0.010 0.000 0.812 142 E CB 0.187 29.890 29.700 0.005 0.000 0.777 142 E HN 0.372 nan 8.360 nan 0.000 0.455 143 R N 0.278 120.780 120.500 0.003 0.000 2.538 143 R HA 0.159 4.500 4.340 0.001 0.000 0.372 143 R C -0.054 176.236 176.300 -0.016 0.000 0.950 143 R CA -0.080 56.019 56.100 -0.001 0.000 1.168 143 R CB 0.899 31.197 30.300 -0.004 0.000 1.542 143 R HN 0.089 nan 8.270 nan 0.000 0.536 144 Q N 1.662 121.449 119.800 -0.022 0.000 2.297 144 Q HA 0.227 4.568 4.340 0.001 0.000 0.267 144 Q C -1.067 174.881 176.000 -0.086 0.000 1.006 144 Q CA 0.283 56.058 55.803 -0.046 0.000 0.896 144 Q CB 1.078 29.796 28.738 -0.033 0.000 1.186 144 Q HN -0.115 nan 8.270 nan 0.000 0.392 145 V N 4.947 124.778 119.914 -0.138 0.000 2.525 145 V HA 0.315 4.435 4.120 0.001 0.000 0.299 145 V C -1.106 174.805 176.094 -0.304 0.000 1.034 145 V CA -0.835 61.302 62.300 -0.273 0.000 0.863 145 V CB 2.030 33.690 31.823 -0.272 0.000 0.999 145 V HN 0.806 nan 8.190 nan 0.000 0.423 146 D N 5.445 125.623 120.400 -0.370 0.000 2.481 146 D HA 0.540 5.181 4.640 0.001 0.000 0.246 146 D C -0.568 175.389 176.300 -0.572 0.000 1.109 146 D CA -0.104 53.636 54.000 -0.434 0.000 0.845 146 D CB 2.705 43.336 40.800 -0.282 0.000 1.160 146 D HN 0.335 nan 8.370 nan 0.000 0.534 147 I N 2.352 122.564 120.570 -0.597 0.000 2.354 147 I HA 0.364 4.535 4.170 0.001 0.000 0.292 147 I C -0.441 175.369 176.117 -0.512 0.000 0.989 147 I CA -0.638 60.423 61.300 -0.398 0.000 1.188 147 I CB 0.788 38.673 38.000 -0.191 0.000 1.342 147 I HN 0.096 nan 8.210 nan 0.000 0.457 148 F N 4.321 124.305 119.950 0.057 0.000 2.538 148 F HA 0.827 5.355 4.527 0.001 0.000 0.325 148 F C 0.232 176.038 175.800 0.010 0.000 1.066 148 F CA -0.706 57.364 58.000 0.117 0.000 0.946 148 F CB 1.937 41.166 39.000 0.383 0.000 1.199 148 F HN 0.400 nan 8.300 nan 0.000 0.473 149 A N 0.936 123.789 122.820 0.054 0.000 2.520 149 A HA 0.935 5.255 4.320 0.001 0.000 0.298 149 A C -0.556 176.753 177.584 -0.459 0.000 1.051 149 A CA -0.061 51.803 52.037 -0.288 0.000 0.690 149 A CB 1.627 20.534 19.000 -0.155 0.000 1.281 149 A HN 1.247 nan 8.150 nan 0.000 0.402 150 G N 0.322 108.572 108.800 -0.917 0.000 2.348 150 G HA2 0.579 4.540 3.960 0.001 0.000 0.296 150 G HA3 0.579 4.540 3.960 0.001 0.000 0.296 150 G C -1.359 173.317 174.900 -0.373 0.000 1.258 150 G CA 0.060 44.850 45.100 -0.515 0.000 0.868 150 G HN 1.261 nan 8.290 nan 0.000 0.488 151 E N -0.833 119.403 120.200 0.060 0.000 2.336 151 E HA 0.775 5.125 4.350 0.001 0.000 0.267 151 E C -0.948 175.849 176.600 0.328 0.000 0.906 151 E CA -1.070 55.460 56.400 0.217 0.000 0.781 151 E CB 2.442 32.206 29.700 0.107 0.000 1.261 151 E HN 0.432 nan 8.360 nan 0.000 0.436 152 R N 1.296 121.944 120.500 0.246 0.000 2.494 152 R HA 0.426 4.767 4.340 0.001 0.000 0.305 152 R C -0.647 175.708 176.300 0.092 0.000 0.959 152 R CA -0.845 55.330 56.100 0.125 0.000 0.864 152 R CB 1.796 32.108 30.300 0.021 0.000 1.159 152 R HN 0.419 nan 8.270 nan 0.000 0.446 153 R N 1.923 122.472 120.500 0.082 0.000 2.247 153 R HA 0.238 4.579 4.340 0.001 0.000 0.329 153 R C -1.012 175.353 176.300 0.108 0.000 1.014 153 R CA -0.538 55.614 56.100 0.087 0.000 0.907 153 R CB 0.813 31.150 30.300 0.061 0.000 1.146 153 R HN 0.448 nan 8.270 nan 0.000 0.499 154 D N 1.284 121.772 120.400 0.146 0.000 2.228 154 D HA 0.315 4.956 4.640 0.001 0.000 0.247 154 D C -0.600 175.783 176.300 0.139 0.000 0.995 154 D CA -0.549 53.555 54.000 0.173 0.000 0.903 154 D CB 2.334 43.303 40.800 0.281 0.000 1.205 154 D HN 0.032 nan 8.370 nan 0.000 0.459 155 V N 2.273 122.259 119.914 0.121 0.000 2.350 155 V HA 0.336 4.457 4.120 0.001 0.000 0.285 155 V C -0.233 175.906 176.094 0.075 0.000 1.014 155 V CA -0.634 61.719 62.300 0.088 0.000 0.831 155 V CB 0.852 32.714 31.823 0.065 0.000 1.000 155 V HN 0.293 nan 8.190 nan 0.000 0.433 156 L N 6.016 127.284 121.223 0.073 0.000 2.296 156 L HA 0.652 4.993 4.340 0.001 0.000 0.286 156 L C 0.132 177.078 176.870 0.126 0.000 1.023 156 L CA -0.593 54.268 54.840 0.034 0.000 0.812 156 L CB 1.622 43.583 42.059 -0.163 0.000 1.223 156 L HN 0.507 nan 8.230 nan 0.000 0.421 157 R N 3.107 123.658 120.500 0.085 0.000 2.445 157 R HA 0.439 4.780 4.340 0.001 0.000 0.308 157 R C -0.516 175.843 176.300 0.098 0.000 0.961 157 R CA -1.085 55.046 56.100 0.051 0.000 0.862 157 R CB 1.865 32.142 30.300 -0.038 0.000 1.144 157 R HN 0.489 nan 8.270 nan 0.000 0.447 158 R N 1.409 121.947 120.500 0.063 0.000 2.504 158 R HA 0.056 4.396 4.340 0.001 0.000 0.291 158 R C -0.298 175.880 176.300 -0.205 0.000 0.974 158 R CA 0.503 56.476 56.100 -0.212 0.000 1.077 158 R CB 0.527 30.730 30.300 -0.163 0.000 0.926 158 R HN 0.671 nan 8.270 nan 0.000 0.407 159 A N 1.831 124.486 122.820 -0.276 0.000 2.485 159 A HA 0.256 4.577 4.320 0.001 0.000 0.292 159 A C -0.473 177.011 177.584 -0.166 0.000 1.147 159 A CA -0.663 51.269 52.037 -0.175 0.000 0.750 159 A CB 1.615 20.538 19.000 -0.128 0.000 1.331 159 A HN 0.547 nan 8.150 nan 0.000 0.419 160 D N 0.274 120.604 120.400 -0.116 0.000 2.894 160 D HA 0.190 4.831 4.640 0.001 0.000 0.248 160 D C 0.140 176.397 176.300 -0.070 0.000 1.291 160 D CA -0.006 53.937 54.000 -0.094 0.000 0.840 160 D CB -0.461 40.292 40.800 -0.079 0.000 1.044 160 D HN 0.588 nan 8.370 nan 0.000 0.484 161 N N -1.501 117.160 118.700 -0.066 0.000 2.776 161 N HA 0.194 4.935 4.740 0.001 0.000 0.319 161 N C 0.842 176.342 175.510 -0.017 0.000 1.316 161 N CA -0.583 52.447 53.050 -0.033 0.000 0.890 161 N CB 0.172 38.648 38.487 -0.018 0.000 1.165 161 N HN -0.304 nan 8.380 nan 0.000 0.596 162 N N -0.992 117.716 118.700 0.012 0.000 2.331 162 N HA 0.007 4.747 4.740 0.001 0.000 0.180 162 N C 0.794 176.335 175.510 0.052 0.000 1.019 162 N CA 0.699 53.764 53.050 0.025 0.000 0.881 162 N CB -0.300 38.206 38.487 0.032 0.000 0.972 162 N HN 0.390 nan 8.380 nan 0.000 0.435 163 L N -0.654 120.630 121.223 0.102 0.000 2.585 163 L HA 0.297 4.638 4.340 0.001 0.000 0.226 163 L C 1.522 178.507 176.870 0.192 0.000 1.113 163 L CA 0.451 55.420 54.840 0.215 0.000 0.876 163 L CB -0.230 42.054 42.059 0.376 0.000 1.072 163 L HN 0.271 nan 8.230 nan 0.000 0.468 164 G N -1.260 107.531 108.800 -0.015 0.000 2.205 164 G HA2 -0.310 3.651 3.960 0.001 0.000 0.261 164 G HA3 -0.310 3.651 3.960 0.001 0.000 0.261 164 G C 0.285 174.772 174.900 -0.688 0.000 0.980 164 G CA 0.203 45.117 45.100 -0.311 0.000 0.632 164 G HN 0.216 nan 8.290 nan 0.000 0.533 165 F N 0.551 120.363 119.950 -0.230 0.000 2.613 165 F HA 0.718 5.245 4.527 0.001 0.000 0.314 165 F C 0.419 176.015 175.800 -0.341 0.000 1.075 165 F CA -0.253 57.468 58.000 -0.466 0.000 0.945 165 F CB 2.313 40.645 39.000 -1.113 0.000 1.310 165 F HN 0.358 nan 8.300 nan 0.000 0.467 166 S N 0.602 116.255 115.700 -0.078 0.000 2.599 166 S HA 0.791 5.261 4.470 0.001 0.000 0.294 166 S C -1.120 173.466 174.600 -0.023 0.000 1.094 166 S CA -0.813 57.363 58.200 -0.040 0.000 0.931 166 S CB 1.651 64.812 63.200 -0.065 0.000 1.093 166 S HN 0.493 nan 8.310 nan 0.000 0.488 167 I N 2.327 122.909 120.570 0.019 0.000 2.291 167 I HA 0.424 4.595 4.170 0.001 0.000 0.290 167 I C 1.080 177.217 176.117 0.033 0.000 1.050 167 I CA -0.674 60.667 61.300 0.067 0.000 1.245 167 I CB 1.154 39.232 38.000 0.131 0.000 1.405 167 I HN 0.937 nan 8.210 nan 0.000 0.478 168 A N 5.994 128.840 122.820 0.043 0.000 2.030 168 A HA 0.153 4.474 4.320 0.001 0.000 0.215 168 A C 0.903 178.541 177.584 0.089 0.000 1.164 168 A CA 0.781 52.840 52.037 0.035 0.000 0.697 168 A CB 0.262 19.276 19.000 0.022 0.000 0.827 168 A HN 0.666 nan 8.150 nan 0.000 0.457 169 K N -0.735 119.740 120.400 0.124 0.000 2.557 169 K HA 0.474 4.795 4.320 0.001 0.000 0.257 169 K C -1.557 175.142 176.600 0.164 0.000 0.933 169 K CA -0.622 55.765 56.287 0.167 0.000 0.820 169 K CB 1.607 34.197 32.500 0.150 0.000 1.330 169 K HN 0.247 nan 8.250 nan 0.000 0.432 170 R N 2.457 123.058 120.500 0.170 0.000 2.515 170 R HA 0.349 4.689 4.340 0.001 0.000 0.291 170 R C -1.619 174.699 176.300 0.029 0.000 1.046 170 R CA -0.349 55.810 56.100 0.100 0.000 0.914 170 R CB 2.051 32.413 30.300 0.103 0.000 1.191 170 R HN 0.544 nan 8.270 nan 0.000 0.435 171 T N 6.013 120.597 114.554 0.049 0.000 2.770 171 T HA 0.435 4.786 4.350 0.001 0.000 0.283 171 T C -0.270 174.411 174.700 -0.033 0.000 0.988 171 T CA -0.408 61.718 62.100 0.043 0.000 0.957 171 T CB 0.687 69.631 68.868 0.126 0.000 0.930 171 T HN 0.393 nan 8.240 nan 0.000 0.443 172 I N 4.015 124.513 120.570 -0.120 0.000 2.312 172 I HA 0.323 4.494 4.170 0.001 0.000 0.290 172 I C -0.198 175.901 176.117 -0.029 0.000 1.008 172 I CA -0.337 60.924 61.300 -0.065 0.000 1.226 172 I CB 0.920 38.809 38.000 -0.185 0.000 1.371 172 I HN 0.401 nan 8.210 nan 0.000 0.468 173 L N 7.106 128.371 121.223 0.071 0.000 2.272 173 L HA 0.398 4.739 4.340 0.001 0.000 0.284 173 L C -0.538 176.413 176.870 0.136 0.000 1.045 173 L CA -0.702 54.208 54.840 0.116 0.000 0.842 173 L CB 0.557 42.675 42.059 0.098 0.000 1.224 173 L HN 0.392 nan 8.230 nan 0.000 0.430 174 L N 3.171 124.459 121.223 0.108 0.000 2.380 174 L HA 0.144 4.485 4.340 0.001 0.000 0.273 174 L C 0.563 177.469 176.870 0.059 0.000 1.138 174 L CA 0.338 55.217 54.840 0.066 0.000 0.832 174 L CB 0.602 42.679 42.059 0.030 0.000 1.124 174 L HN 0.413 nan 8.230 nan 0.000 0.454 175 D N 4.969 125.378 120.400 0.014 0.000 2.608 175 D HA 0.424 5.065 4.640 0.001 0.000 0.224 175 D C -0.282 176.020 176.300 0.003 0.000 1.123 175 D CA 0.230 54.230 54.000 -0.001 0.000 1.030 175 D CB 0.359 41.140 40.800 -0.032 0.000 1.093 175 D HN 0.524 nan 8.370 nan 0.000 0.497 176 A N 0.275 123.101 122.820 0.009 0.000 2.594 176 A HA 0.490 4.810 4.320 0.001 0.000 0.296 176 A C 0.616 178.200 177.584 0.000 0.000 1.061 176 A CA -0.544 51.497 52.037 0.006 0.000 0.689 176 A CB 1.286 20.305 19.000 0.032 0.000 1.280 176 A HN 0.196 nan 8.150 nan 0.000 0.406 177 S N 0.318 116.013 115.700 -0.007 0.000 2.650 177 S HA 0.214 4.684 4.470 0.001 0.000 0.182 177 S C 0.740 175.359 174.600 0.033 0.000 0.832 177 S CA 1.015 59.215 58.200 0.001 0.000 0.860 177 S CB -0.654 62.533 63.200 -0.021 0.000 0.818 177 S HN 0.864 nan 8.310 nan 0.000 0.600 178 T N 4.235 118.798 114.554 0.015 0.000 2.853 178 T HA 0.388 4.739 4.350 0.001 0.000 0.298 178 T C -0.460 174.242 174.700 0.003 0.000 0.978 178 T CA -0.285 61.826 62.100 0.018 0.000 1.152 178 T CB 0.095 68.965 68.868 0.003 0.000 0.914 178 T HN 0.121 nan 8.240 nan 0.000 0.539 179 L N 4.317 125.539 121.223 -0.002 0.000 2.410 179 L HA 0.162 4.503 4.340 0.001 0.000 0.273 179 L C 1.237 178.104 176.870 -0.004 0.000 1.144 179 L CA 0.273 55.107 54.840 -0.010 0.000 0.863 179 L CB 0.156 42.182 42.059 -0.055 0.000 1.140 179 L HN 0.683 nan 8.230 nan 0.000 0.463 180 L N 1.294 122.499 121.223 -0.030 0.000 2.592 180 L HA 0.131 4.472 4.340 0.001 0.000 0.227 180 L C 1.024 177.844 176.870 -0.082 0.000 1.127 180 L CA 0.151 54.947 54.840 -0.075 0.000 0.884 180 L CB -0.100 41.884 42.059 -0.126 0.000 1.065 180 L HN 0.640 nan 8.230 nan 0.000 0.457 181 S N 0.493 116.180 115.700 -0.023 0.000 2.578 181 S HA 0.137 4.607 4.470 0.001 0.000 0.283 181 S C 1.315 175.943 174.600 0.046 0.000 1.195 181 S CA -0.781 57.435 58.200 0.028 0.000 1.050 181 S CB 0.957 64.281 63.200 0.207 0.000 1.012 181 S HN 0.374 nan 8.310 nan 0.000 0.511 182 N N 2.651 121.369 118.700 0.030 0.000 2.289 182 N HA -0.106 4.635 4.740 0.001 0.000 0.184 182 N C 0.053 175.584 175.510 0.034 0.000 1.016 182 N CA 0.984 54.049 53.050 0.024 0.000 0.872 182 N CB -0.816 37.679 38.487 0.013 0.000 0.973 182 N HN 0.739 nan 8.380 nan 0.000 0.433 183 N N -0.782 117.954 118.700 0.060 0.000 2.825 183 N HA 0.309 5.050 4.740 0.001 0.000 0.253 183 N C -1.568 174.001 175.510 0.099 0.000 1.426 183 N CA -0.876 52.205 53.050 0.051 0.000 0.851 183 N CB 0.741 39.243 38.487 0.025 0.000 1.470 183 N HN -0.008 nan 8.380 nan 0.000 0.517 184 L N 1.092 122.354 121.223 0.064 0.000 2.709 184 L HA 0.378 4.718 4.340 0.001 0.000 0.236 184 L C 0.762 177.667 176.870 0.058 0.000 1.266 184 L CA -0.440 54.473 54.840 0.122 0.000 0.987 184 L CB 0.614 42.807 42.059 0.224 0.000 1.306 184 L HN 0.796 nan 8.230 nan 0.000 0.467 185 S N -0.346 115.337 115.700 -0.028 0.000 2.603 185 S HA 0.099 4.570 4.470 0.001 0.000 0.220 185 S C 0.799 175.221 174.600 -0.296 0.000 0.967 185 S CA -0.313 57.805 58.200 -0.136 0.000 0.920 185 S CB 0.024 63.176 63.200 -0.080 0.000 0.773 185 S HN 0.518 nan 8.310 nan 0.000 0.529 186 M N 0.066 119.494 119.600 -0.286 0.000 2.613 186 M HA 0.663 5.143 4.480 0.001 0.000 0.301 186 M C -1.314 174.610 176.300 -0.626 0.000 1.205 186 M CA -1.122 53.934 55.300 -0.408 0.000 0.950 186 M CB -0.286 32.112 32.600 -0.336 0.000 1.585 186 M HN 0.003 nan 8.290 nan 0.000 0.490 187 F N 0.429 120.189 119.950 -0.317 0.000 2.458 187 F HA 0.702 5.230 4.527 0.001 0.000 0.330 187 F C -0.639 174.914 175.800 -0.411 0.000 1.082 187 F CA -0.301 57.484 58.000 -0.358 0.000 0.995 187 F CB 1.555 40.149 39.000 -0.677 0.000 1.170 187 F HN 0.438 nan 8.300 nan 0.000 0.478 188 F N 0.000 120.003 119.950 0.089 0.000 2.286 188 F HA 0.000 4.528 4.527 0.001 0.000 0.279 188 F CA 0.000 57.966 58.000 -0.057 0.000 1.383 188 F CB 0.000 38.878 39.000 -0.203 0.000 1.145 188 F HN 0.000 nan 8.300 nan 0.000 0.574