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 1wox_1_B DATA FIRST_RESID 2 DATA SEQUENCE TNLAQKLRYG TQQSHTLAEN TAYMKCFLKG IVEREPFRQL LANLYYLYSA DATA SEQUENCE LEAALRQHRD NEIISAIYFP ELNRTDKLAE DLTYYYGPNW QQIIQPTPCA DATA SEQUENCE KIYVDRLKTI AASEPELLIA HCYTRYLGDL SGGQSLKNII RSALQLPEGE DATA SEQUENCE GTAMYEFDSL PTPGDRRQFK EIYRDVLNSL PLDEATINRI VEEANYAFSL DATA SEQUENCE NREVMHDLED LIKAAIGEHT FDLLTRQDRP GSTEXXXXXG HPITLMVGE 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 2 T HA 0.000 nan 4.350 nan 0.000 0.228 2 T C 0.000 174.698 174.700 -0.004 0.000 1.109 2 T CA 0.000 62.097 62.100 -0.005 0.000 1.349 2 T CB 0.000 68.864 68.868 -0.007 0.000 0.612 3 N N 0.566 119.265 118.700 -0.002 0.000 2.433 3 N HA 0.208 4.948 4.740 -0.000 0.000 0.270 3 N C 1.080 176.587 175.510 -0.004 0.000 1.354 3 N CA -0.381 52.672 53.050 0.005 0.000 0.889 3 N CB 0.364 38.863 38.487 0.020 0.000 1.285 3 N HN 0.514 nan 8.380 nan 0.000 0.503 4 L N 1.074 122.285 121.223 -0.021 0.000 2.042 4 L HA -0.005 4.335 4.340 -0.000 0.000 0.210 4 L C 2.204 179.028 176.870 -0.076 0.000 1.076 4 L CA 2.161 56.975 54.840 -0.044 0.000 0.749 4 L CB -0.784 41.248 42.059 -0.044 0.000 0.893 4 L HN 0.291 nan 8.230 nan 0.000 0.432 5 A N -1.184 121.602 122.820 -0.056 0.000 1.908 5 A HA -0.260 4.060 4.320 -0.000 0.000 0.218 5 A C 2.159 179.702 177.584 -0.069 0.000 1.181 5 A CA 1.909 53.913 52.037 -0.056 0.000 0.627 5 A CB -0.597 18.398 19.000 -0.008 0.000 0.818 5 A HN 0.587 nan 8.150 nan 0.000 0.445 6 Q N 0.015 119.800 119.800 -0.024 0.000 2.083 6 Q HA -0.041 4.299 4.340 -0.000 0.000 0.198 6 Q C 2.049 178.078 176.000 0.048 0.000 0.969 6 Q CA 1.403 57.214 55.803 0.014 0.000 0.838 6 Q CB -0.174 28.640 28.738 0.126 0.000 0.900 6 Q HN 0.513 nan 8.270 nan 0.000 0.436 7 K N 0.296 120.715 120.400 0.031 0.000 2.097 7 K HA -0.089 4.231 4.320 -0.000 0.000 0.206 7 K C 2.063 178.642 176.600 -0.035 0.000 1.049 7 K CA 0.923 57.229 56.287 0.032 0.000 0.933 7 K CB -0.331 32.169 32.500 0.000 0.000 0.717 7 K HN 0.267 nan 8.250 nan 0.000 0.442 8 L N 0.235 121.363 121.223 -0.158 0.000 2.027 8 L HA -0.139 4.201 4.340 -0.000 0.000 0.206 8 L C 2.858 179.628 176.870 -0.167 0.000 1.074 8 L CA 1.111 55.760 54.840 -0.318 0.000 0.745 8 L CB -0.369 41.177 42.059 -0.855 0.000 0.898 8 L HN 0.176 nan 8.230 nan 0.000 0.433 9 R N -0.660 119.751 120.500 -0.148 0.000 2.080 9 R HA -0.216 4.124 4.340 -0.000 0.000 0.236 9 R C 2.423 178.608 176.300 -0.192 0.000 1.137 9 R CA 1.980 57.997 56.100 -0.138 0.000 0.943 9 R CB -0.336 29.748 30.300 -0.360 0.000 0.846 9 R HN 0.195 nan 8.270 nan 0.000 0.431 10 Y N -0.638 119.665 120.300 0.005 0.000 2.263 10 Y HA 0.086 4.636 4.550 -0.001 0.000 0.292 10 Y C 2.389 178.279 175.900 -0.015 0.000 1.130 10 Y CA 1.212 59.306 58.100 -0.009 0.000 1.179 10 Y CB -0.775 37.677 38.460 -0.013 0.000 0.998 10 Y HN 0.262 nan 8.280 nan 0.000 0.532 11 G N -1.134 107.736 108.800 0.117 0.000 2.509 11 G HA2 -0.167 3.793 3.960 -0.000 0.000 0.218 11 G HA3 -0.167 3.793 3.960 -0.000 0.000 0.218 11 G C 1.321 176.241 174.900 0.033 0.000 1.124 11 G CA 1.525 46.662 45.100 0.062 0.000 0.776 11 G HN 0.453 nan 8.290 nan 0.000 0.547 12 T N -3.084 111.483 114.554 0.022 0.000 3.132 12 T HA 0.230 4.580 4.350 -0.000 0.000 0.274 12 T C 1.657 176.250 174.700 -0.178 0.000 1.011 12 T CA 0.396 62.461 62.100 -0.058 0.000 0.899 12 T CB 0.464 69.390 68.868 0.097 0.000 1.089 12 T HN 0.283 nan 8.240 nan 0.000 0.543 13 Q N 1.269 121.030 119.800 -0.064 0.000 2.061 13 Q HA -0.237 4.103 4.340 -0.000 0.000 0.204 13 Q C 2.357 178.314 176.000 -0.071 0.000 0.984 13 Q CA 1.777 57.545 55.803 -0.058 0.000 0.846 13 Q CB -0.189 28.565 28.738 0.026 0.000 0.902 13 Q HN 0.733 nan 8.270 nan 0.000 0.421 14 Q N -0.511 119.252 119.800 -0.062 0.000 2.084 14 Q HA -0.143 4.197 4.340 -0.000 0.000 0.202 14 Q C 2.117 178.050 176.000 -0.111 0.000 0.978 14 Q CA 1.702 57.473 55.803 -0.054 0.000 0.844 14 Q CB -0.014 28.707 28.738 -0.029 0.000 0.898 14 Q HN 0.336 nan 8.270 nan 0.000 0.426 15 S N -0.014 115.557 115.700 -0.215 0.000 2.383 15 S HA -0.190 4.280 4.470 -0.000 0.000 0.229 15 S C 1.672 175.976 174.600 -0.494 0.000 1.030 15 S CA 1.133 59.138 58.200 -0.325 0.000 1.002 15 S CB -0.458 62.489 63.200 -0.422 0.000 0.829 15 S HN 0.511 nan 8.310 nan 0.000 0.467 16 H N 1.326 119.936 119.070 -0.766 0.000 2.357 16 H HA -0.052 4.504 4.556 -0.000 0.000 0.301 16 H C 2.018 177.275 175.328 -0.118 0.000 1.082 16 H CA 1.891 57.659 56.048 -0.466 0.000 1.342 16 H CB -0.439 29.137 29.762 -0.310 0.000 1.389 16 H HN 0.309 nan 8.280 nan 0.000 0.511 17 T N 1.804 116.398 114.554 0.067 0.000 2.708 17 T HA -0.111 4.239 4.350 -0.000 0.000 0.266 17 T C 2.485 177.189 174.700 0.007 0.000 1.037 17 T CA 1.255 63.398 62.100 0.071 0.000 1.146 17 T CB -0.348 68.548 68.868 0.046 0.000 0.865 17 T HN 0.221 nan 8.240 nan 0.000 0.435 18 L N 0.749 121.960 121.223 -0.019 0.000 2.079 18 L HA -0.136 4.204 4.340 -0.000 0.000 0.210 18 L C 3.027 179.901 176.870 0.005 0.000 1.081 18 L CA 1.261 56.097 54.840 -0.006 0.000 0.752 18 L CB -0.667 41.389 42.059 -0.004 0.000 0.896 18 L HN 0.258 nan 8.230 nan 0.000 0.433 19 A N -0.211 122.609 122.820 -0.001 0.000 1.933 19 A HA -0.207 4.113 4.320 -0.000 0.000 0.218 19 A C 2.143 179.720 177.584 -0.012 0.000 1.175 19 A CA 1.562 53.615 52.037 0.027 0.000 0.628 19 A CB -0.380 18.676 19.000 0.094 0.000 0.814 19 A HN 0.473 nan 8.150 nan 0.000 0.444 20 E N -0.099 120.070 120.200 -0.052 0.000 2.208 20 E HA -0.083 4.267 4.350 -0.000 0.000 0.193 20 E C 0.637 177.244 176.600 0.011 0.000 0.988 20 E CA 0.660 57.048 56.400 -0.020 0.000 0.828 20 E CB -0.102 29.604 29.700 0.009 0.000 0.763 20 E HN 0.515 nan 8.360 nan 0.000 0.478 21 N N 1.504 120.210 118.700 0.011 0.000 2.276 21 N HA -0.014 4.726 4.740 -0.000 0.000 0.212 21 N C -0.087 175.429 175.510 0.011 0.000 1.127 21 N CA 0.250 53.305 53.050 0.007 0.000 0.834 21 N CB 0.512 39.000 38.487 0.003 0.000 1.014 21 N HN 0.154 nan 8.380 nan 0.000 0.491 22 T N -2.657 111.920 114.554 0.037 0.000 2.898 22 T HA 0.348 4.698 4.350 -0.000 0.000 0.301 22 T C 1.610 176.351 174.700 0.069 0.000 1.049 22 T CA -0.395 61.740 62.100 0.058 0.000 1.095 22 T CB 1.783 70.715 68.868 0.106 0.000 0.976 22 T HN 0.058 nan 8.240 nan 0.000 0.539 23 A N 1.582 124.442 122.820 0.066 0.000 1.948 23 A HA -0.098 4.222 4.320 -0.000 0.000 0.220 23 A C 1.973 179.618 177.584 0.101 0.000 1.177 23 A CA 1.685 53.733 52.037 0.017 0.000 0.636 23 A CB -1.439 17.635 19.000 0.123 0.000 0.815 23 A HN 0.998 nan 8.150 nan 0.000 0.449 24 Y N -0.392 119.979 120.300 0.118 0.000 2.089 24 Y HA -0.228 4.322 4.550 0.000 0.000 0.282 24 Y C 2.432 178.434 175.900 0.170 0.000 1.139 24 Y CA 2.303 60.508 58.100 0.176 0.000 1.123 24 Y CB -0.193 38.376 38.460 0.182 0.000 0.980 24 Y HN 0.216 nan 8.280 nan 0.000 0.493 25 M N 0.364 120.128 119.600 0.274 0.000 2.229 25 M HA -0.183 4.297 4.480 -0.000 0.000 0.264 25 M C 1.896 178.241 176.300 0.075 0.000 1.063 25 M CA 1.551 56.941 55.300 0.150 0.000 1.114 25 M CB -0.884 31.776 32.600 0.101 0.000 1.387 25 M HN 0.286 nan 8.290 nan 0.000 0.420 26 K N -0.654 119.762 120.400 0.027 0.000 2.026 26 K HA -0.131 4.189 4.320 -0.000 0.000 0.208 26 K C 2.177 178.748 176.600 -0.047 0.000 1.048 26 K CA 1.575 57.846 56.287 -0.026 0.000 0.929 26 K CB -0.197 32.257 32.500 -0.078 0.000 0.713 26 K HN 0.326 nan 8.250 nan 0.000 0.439 27 C N 0.254 119.504 119.300 -0.084 0.000 2.453 27 C HA -0.094 4.366 4.460 -0.000 0.000 0.277 27 C C 2.389 177.330 174.990 -0.081 0.000 1.262 27 C CA 0.123 59.075 59.018 -0.110 0.000 1.718 27 C CB -0.872 26.792 27.740 -0.127 0.000 2.031 27 C HN 0.395 nan 8.230 nan 0.000 0.480 28 F N 1.321 121.127 119.950 -0.239 0.000 2.043 28 F HA -0.149 4.377 4.527 -0.001 0.000 0.297 28 F C 2.218 177.939 175.800 -0.132 0.000 1.121 28 F CA 1.600 59.467 58.000 -0.221 0.000 1.199 28 F CB -0.590 38.268 39.000 -0.237 0.000 0.968 28 F HN 0.029 nan 8.300 nan 0.000 0.478 29 L N 0.168 121.538 121.223 0.246 0.000 2.187 29 L HA -0.211 4.129 4.340 -0.000 0.000 0.213 29 L C 1.991 178.883 176.870 0.037 0.000 1.100 29 L CA 1.714 56.636 54.840 0.137 0.000 0.765 29 L CB -1.201 40.902 42.059 0.074 0.000 0.904 29 L HN 0.264 nan 8.230 nan 0.000 0.437 30 K N -0.889 119.506 120.400 -0.008 0.000 2.487 30 K HA 0.117 4.437 4.320 -0.000 0.000 0.192 30 K C 1.229 177.787 176.600 -0.071 0.000 1.027 30 K CA 0.564 56.825 56.287 -0.043 0.000 1.054 30 K CB 0.241 32.706 32.500 -0.058 0.000 0.824 30 K HN 0.432 nan 8.250 nan 0.000 0.510 31 G N 0.986 109.725 108.800 -0.101 0.000 2.192 31 G HA2 -0.155 3.805 3.960 -0.000 0.000 0.193 31 G HA3 -0.155 3.805 3.960 -0.000 0.000 0.193 31 G C -0.063 174.703 174.900 -0.223 0.000 0.999 31 G CA -0.635 44.373 45.100 -0.152 0.000 0.659 31 G HN 0.096 nan 8.290 nan 0.000 0.503 32 I N 2.316 122.747 120.570 -0.233 0.000 2.294 32 I HA 0.461 4.631 4.170 -0.000 0.000 0.295 32 I C 0.216 176.077 176.117 -0.427 0.000 1.098 32 I CA -0.657 60.492 61.300 -0.251 0.000 1.277 32 I CB 0.505 38.407 38.000 -0.162 0.000 1.434 32 I HN -0.067 nan 8.210 nan 0.000 0.498 33 V N 6.461 126.110 119.914 -0.443 0.000 2.525 33 V HA 0.395 4.515 4.120 -0.000 0.000 0.299 33 V C -0.062 175.861 176.094 -0.285 0.000 1.034 33 V CA -0.751 61.215 62.300 -0.558 0.000 0.863 33 V CB 2.367 33.693 31.823 -0.828 0.000 0.999 33 V HN 0.506 nan 8.190 nan 0.000 0.423 34 E N 3.099 123.209 120.200 -0.151 0.000 2.183 34 E HA 0.438 4.788 4.350 -0.000 0.000 0.271 34 E C 0.648 177.257 176.600 0.016 0.000 0.919 34 E CA -0.693 55.677 56.400 -0.050 0.000 0.781 34 E CB 2.504 32.202 29.700 -0.003 0.000 1.140 34 E HN 0.475 nan 8.360 nan 0.000 0.402 35 R N 1.400 121.909 120.500 0.015 0.000 2.103 35 R HA -0.246 4.094 4.340 -0.000 0.000 0.242 35 R C 1.642 177.952 176.300 0.016 0.000 1.142 35 R CA 1.912 58.036 56.100 0.040 0.000 0.960 35 R CB 0.192 30.524 30.300 0.053 0.000 0.858 35 R HN 0.409 nan 8.270 nan 0.000 0.439 36 E N 0.092 120.306 120.200 0.023 0.000 2.006 36 E HA -0.086 4.264 4.350 -0.000 0.000 0.192 36 E C -0.938 175.705 176.600 0.071 0.000 0.993 36 E CA 1.573 57.986 56.400 0.020 0.000 0.808 36 E CB -0.738 28.983 29.700 0.035 0.000 0.764 36 E HN 0.240 nan 8.360 nan 0.000 0.449 37 P HA -0.151 nan 4.420 nan 0.000 0.218 37 P C 1.469 178.925 177.300 0.261 0.000 1.149 37 P CA 1.074 64.305 63.100 0.217 0.000 0.817 37 P CB -0.203 31.680 31.700 0.305 0.000 0.785 38 F N 3.019 123.027 119.950 0.096 0.000 2.075 38 F HA -0.170 4.358 4.527 0.000 0.000 0.297 38 F C 2.647 178.406 175.800 -0.068 0.000 1.113 38 F CA 1.805 59.848 58.000 0.072 0.000 1.218 38 F CB -0.745 38.220 39.000 -0.059 0.000 0.984 38 F HN -0.199 nan 8.300 nan 0.000 0.472 39 R N 0.152 120.454 120.500 -0.330 0.000 2.120 39 R HA -0.170 4.170 4.340 -0.000 0.000 0.234 39 R C 1.958 178.220 176.300 -0.064 0.000 1.123 39 R CA 1.776 57.625 56.100 -0.418 0.000 0.975 39 R CB -1.065 28.934 30.300 -0.501 0.000 0.866 39 R HN 0.422 nan 8.270 nan 0.000 0.446 40 Q N 0.542 120.360 119.800 0.030 0.000 2.167 40 Q HA -0.086 4.254 4.340 -0.000 0.000 0.202 40 Q C 2.099 178.124 176.000 0.041 0.000 0.970 40 Q CA 1.088 56.969 55.803 0.131 0.000 0.855 40 Q CB -0.027 28.789 28.738 0.131 0.000 0.911 40 Q HN 0.299 nan 8.270 nan 0.000 0.438 41 L N 0.518 121.716 121.223 -0.043 0.000 2.027 41 L HA -0.147 4.193 4.340 -0.000 0.000 0.206 41 L C 1.900 178.695 176.870 -0.126 0.000 1.074 41 L CA 1.597 56.384 54.840 -0.089 0.000 0.745 41 L CB -0.493 41.524 42.059 -0.070 0.000 0.898 41 L HN 0.176 nan 8.230 nan 0.000 0.433 42 L N -0.416 120.651 121.223 -0.261 0.000 2.127 42 L HA -0.191 4.149 4.340 -0.000 0.000 0.211 42 L C 2.646 179.476 176.870 -0.065 0.000 1.089 42 L CA 1.143 55.845 54.840 -0.229 0.000 0.757 42 L CB -0.985 40.856 42.059 -0.363 0.000 0.899 42 L HN 0.424 nan 8.230 nan 0.000 0.434 43 A N 0.042 122.872 122.820 0.017 0.000 1.930 43 A HA -0.177 4.143 4.320 -0.000 0.000 0.217 43 A C 2.044 179.736 177.584 0.180 0.000 1.175 43 A CA 1.553 53.642 52.037 0.086 0.000 0.627 43 A CB -0.432 18.654 19.000 0.143 0.000 0.815 43 A HN 0.403 nan 8.150 nan 0.000 0.443 44 N N 0.277 119.064 118.700 0.146 0.000 2.188 44 N HA -0.064 4.676 4.740 -0.000 0.000 0.184 44 N C 1.632 177.184 175.510 0.071 0.000 1.018 44 N CA 1.217 54.361 53.050 0.157 0.000 0.858 44 N CB -0.445 38.062 38.487 0.033 0.000 0.989 44 N HN 0.508 nan 8.380 nan 0.000 0.426 45 L N -0.302 120.929 121.223 0.012 0.000 2.141 45 L HA -0.166 4.174 4.340 -0.000 0.000 0.209 45 L C 2.284 179.210 176.870 0.094 0.000 1.094 45 L CA 0.878 55.726 54.840 0.014 0.000 0.763 45 L CB -0.530 41.562 42.059 0.056 0.000 0.908 45 L HN 0.155 nan 8.230 nan 0.000 0.437 46 Y N 0.174 120.437 120.300 -0.060 0.000 2.128 46 Y HA -0.317 4.233 4.550 -0.000 0.000 0.284 46 Y C 2.407 178.250 175.900 -0.094 0.000 1.154 46 Y CA 1.502 59.529 58.100 -0.122 0.000 1.149 46 Y CB -0.660 37.638 38.460 -0.271 0.000 0.976 46 Y HN 0.041 nan 8.280 nan 0.000 0.505 47 Y N -0.407 119.812 120.300 -0.136 0.000 2.224 47 Y HA -0.244 4.306 4.550 -0.000 0.000 0.289 47 Y C 2.604 178.349 175.900 -0.258 0.000 1.146 47 Y CA 1.354 59.322 58.100 -0.220 0.000 1.182 47 Y CB -0.291 38.131 38.460 -0.063 0.000 0.983 47 Y HN 0.248 nan 8.280 nan 0.000 0.524 48 L N -1.203 119.934 121.223 -0.144 0.000 1.973 48 L HA -0.256 4.084 4.340 -0.000 0.000 0.208 48 L C 1.971 178.628 176.870 -0.356 0.000 1.073 48 L CA 1.588 56.199 54.840 -0.382 0.000 0.746 48 L CB -0.494 41.146 42.059 -0.698 0.000 0.891 48 L HN 0.170 nan 8.230 nan 0.000 0.433 49 Y N 0.243 120.399 120.300 -0.240 0.000 2.224 49 Y HA -0.237 4.313 4.550 -0.000 0.000 0.289 49 Y C 2.892 178.708 175.900 -0.139 0.000 1.146 49 Y CA 1.581 59.582 58.100 -0.165 0.000 1.182 49 Y CB -0.606 37.776 38.460 -0.130 0.000 0.983 49 Y HN 0.252 nan 8.280 nan 0.000 0.524 50 S N -0.086 115.536 115.700 -0.128 0.000 2.353 50 S HA -0.288 4.182 4.470 -0.000 0.000 0.222 50 S C 2.391 176.945 174.600 -0.076 0.000 1.035 50 S CA 1.238 59.328 58.200 -0.183 0.000 1.025 50 S CB -0.837 62.090 63.200 -0.454 0.000 0.902 50 S HN 0.540 nan 8.310 nan 0.000 0.440 51 A N 1.414 124.182 122.820 -0.087 0.000 1.877 51 A HA -0.073 4.247 4.320 -0.000 0.000 0.216 51 A C 2.170 179.736 177.584 -0.030 0.000 1.186 51 A CA 1.612 53.620 52.037 -0.048 0.000 0.620 51 A CB -0.871 18.095 19.000 -0.057 0.000 0.822 51 A HN 0.402 nan 8.150 nan 0.000 0.443 52 L N -0.017 121.177 121.223 -0.048 0.000 1.989 52 L HA -0.180 4.160 4.340 -0.000 0.000 0.211 52 L C 2.188 179.116 176.870 0.097 0.000 1.071 52 L CA 2.679 57.519 54.840 0.001 0.000 0.749 52 L CB -0.775 41.258 42.059 -0.043 0.000 0.890 52 L HN 0.529 nan 8.230 nan 0.000 0.431 53 E N -0.637 119.653 120.200 0.150 0.000 2.110 53 E HA -0.175 4.175 4.350 -0.000 0.000 0.193 53 E C 2.185 178.828 176.600 0.071 0.000 0.988 53 E CA 1.164 57.680 56.400 0.193 0.000 0.804 53 E CB -0.322 29.530 29.700 0.254 0.000 0.745 53 E HN 0.662 nan 8.360 nan 0.000 0.458 54 A N 1.186 124.034 122.820 0.046 0.000 1.902 54 A HA -0.118 4.202 4.320 -0.000 0.000 0.217 54 A C 2.357 179.956 177.584 0.025 0.000 1.181 54 A CA 1.656 53.706 52.037 0.022 0.000 0.623 54 A CB -0.672 18.341 19.000 0.021 0.000 0.818 54 A HN 0.305 nan 8.150 nan 0.000 0.443 55 A N -0.194 122.653 122.820 0.046 0.000 1.902 55 A HA -0.032 4.288 4.320 -0.000 0.000 0.217 55 A C 2.171 179.822 177.584 0.111 0.000 1.181 55 A CA 1.483 53.578 52.037 0.098 0.000 0.623 55 A CB -0.604 18.406 19.000 0.018 0.000 0.818 55 A HN 0.474 nan 8.150 nan 0.000 0.443 56 L N -1.108 120.120 121.223 0.007 0.000 2.017 56 L HA -0.197 4.143 4.340 -0.000 0.000 0.208 56 L C 2.902 179.596 176.870 -0.292 0.000 1.073 56 L CA 1.534 56.318 54.840 -0.094 0.000 0.745 56 L CB -0.523 41.485 42.059 -0.084 0.000 0.894 56 L HN 0.349 nan 8.230 nan 0.000 0.432 57 R N -0.288 119.984 120.500 -0.380 0.000 2.073 57 R HA -0.215 4.125 4.340 -0.000 0.000 0.234 57 R C 2.320 178.524 176.300 -0.159 0.000 1.134 57 R CA 1.551 57.436 56.100 -0.358 0.000 0.952 57 R CB -0.352 29.816 30.300 -0.221 0.000 0.850 57 R HN 0.253 nan 8.270 nan 0.000 0.433 58 Q N 0.525 120.276 119.800 -0.082 0.000 2.170 58 Q HA -0.155 4.185 4.340 -0.000 0.000 0.203 58 Q C 0.484 176.333 176.000 -0.252 0.000 0.976 58 Q CA 1.729 57.454 55.803 -0.130 0.000 0.858 58 Q CB -0.048 28.629 28.738 -0.101 0.000 0.907 58 Q HN 0.465 nan 8.270 nan 0.000 0.433 59 H N -0.975 118.054 119.070 -0.067 0.000 2.568 59 H HA 0.348 4.904 4.556 -0.000 0.000 0.302 59 H C 0.501 175.804 175.328 -0.041 0.000 1.065 59 H CA -0.105 55.919 56.048 -0.041 0.000 1.140 59 H CB 0.280 30.030 29.762 -0.020 0.000 1.474 59 H HN 0.169 nan 8.280 nan 0.000 0.545 60 R N 0.827 121.319 120.500 -0.012 0.000 2.339 60 R HA -0.078 4.262 4.340 -0.000 0.000 0.199 60 R C 0.878 177.180 176.300 0.003 0.000 1.018 60 R CA 0.880 56.975 56.100 -0.008 0.000 1.036 60 R CB 0.162 30.441 30.300 -0.036 0.000 0.899 60 R HN 0.586 nan 8.270 nan 0.000 0.473 61 D N -0.455 119.941 120.400 -0.007 0.000 2.317 61 D HA -0.131 4.509 4.640 -0.000 0.000 0.211 61 D C 0.273 176.583 176.300 0.017 0.000 0.966 61 D CA 0.398 54.395 54.000 -0.006 0.000 0.876 61 D CB -0.214 40.569 40.800 -0.027 0.000 0.927 61 D HN -0.026 nan 8.370 nan 0.000 0.519 62 N N 1.702 120.427 118.700 0.040 0.000 2.419 62 N HA -0.032 4.708 4.740 -0.000 0.000 0.264 62 N C 1.050 176.584 175.510 0.041 0.000 1.031 62 N CA -0.099 52.980 53.050 0.050 0.000 0.951 62 N CB 1.492 40.026 38.487 0.079 0.000 1.101 62 N HN 0.231 nan 8.380 nan 0.000 0.488 63 E N 4.192 124.410 120.200 0.030 0.000 2.265 63 E HA -0.162 4.188 4.350 -0.000 0.000 0.196 63 E C 1.215 177.831 176.600 0.028 0.000 0.996 63 E CA 0.675 57.089 56.400 0.023 0.000 0.832 63 E CB 0.076 29.785 29.700 0.015 0.000 0.756 63 E HN 0.500 nan 8.360 nan 0.000 0.491 64 I N 1.590 122.182 120.570 0.036 0.000 2.163 64 I HA -0.222 3.948 4.170 -0.000 0.000 0.240 64 I C 2.557 178.710 176.117 0.060 0.000 1.081 64 I CA 1.188 62.512 61.300 0.040 0.000 1.353 64 I CB -0.783 37.243 38.000 0.043 0.000 1.054 64 I HN 0.224 nan 8.210 nan 0.000 0.407 65 I N 0.174 120.788 120.570 0.073 0.000 2.252 65 I HA -0.275 3.895 4.170 -0.000 0.000 0.245 65 I C 2.814 178.996 176.117 0.107 0.000 1.102 65 I CA 1.285 62.645 61.300 0.101 0.000 1.385 65 I CB -0.366 37.693 38.000 0.097 0.000 1.064 65 I HN 0.206 nan 8.210 nan 0.000 0.414 66 S N 0.852 116.594 115.700 0.070 0.000 2.370 66 S HA -0.236 4.234 4.470 -0.000 0.000 0.226 66 S C 2.206 176.823 174.600 0.029 0.000 1.033 66 S CA 1.655 59.893 58.200 0.063 0.000 1.011 66 S CB -0.209 63.010 63.200 0.032 0.000 0.852 66 S HN 0.479 nan 8.310 nan 0.000 0.457 67 A N 0.554 123.378 122.820 0.007 0.000 1.930 67 A HA 0.054 4.374 4.320 -0.000 0.000 0.217 67 A C 2.051 179.599 177.584 -0.060 0.000 1.175 67 A CA 1.457 53.467 52.037 -0.044 0.000 0.627 67 A CB -0.628 18.363 19.000 -0.015 0.000 0.815 67 A HN 0.586 nan 8.150 nan 0.000 0.443 68 I N -2.042 118.563 120.570 0.058 0.000 3.251 68 I HA 0.080 4.250 4.170 -0.000 0.000 0.277 68 I C 0.277 176.591 176.117 0.329 0.000 1.268 68 I CA -0.219 61.187 61.300 0.176 0.000 1.449 68 I CB -0.345 37.768 38.000 0.188 0.000 1.083 68 I HN 0.353 nan 8.210 nan 0.000 0.464 69 Y N 1.240 121.561 120.300 0.036 0.000 2.486 69 Y HA 0.313 4.863 4.550 0.000 0.000 0.348 69 Y C -1.032 174.808 175.900 -0.100 0.000 1.000 69 Y CA -0.898 57.246 58.100 0.074 0.000 1.253 69 Y CB -0.114 38.374 38.460 0.047 0.000 1.140 69 Y HN -0.022 nan 8.280 nan 0.000 0.526 70 F N 9.127 128.916 119.950 -0.268 0.000 2.359 70 F HA 0.328 4.856 4.527 0.001 0.000 0.370 70 F C -1.492 173.992 175.800 -0.527 0.000 1.077 70 F CA -2.154 55.690 58.000 -0.260 0.000 1.136 70 F CB 1.236 40.319 39.000 0.138 0.000 1.387 70 F HN 0.458 nan 8.300 nan 0.000 0.468 71 P HA -0.239 nan 4.420 nan 0.000 0.222 71 P C 0.972 178.176 177.300 -0.159 0.000 1.142 71 P CA 1.387 64.216 63.100 -0.451 0.000 0.788 71 P CB 0.081 31.586 31.700 -0.324 0.000 0.767 72 E N 0.219 120.362 120.200 -0.095 0.000 2.418 72 E HA -0.081 4.269 4.350 -0.000 0.000 0.197 72 E C 1.764 178.316 176.600 -0.079 0.000 1.026 72 E CA 0.478 56.840 56.400 -0.064 0.000 0.862 72 E CB -0.742 28.935 29.700 -0.038 0.000 0.799 72 E HN 0.294 nan 8.360 nan 0.000 0.518 73 L N 0.836 121.969 121.223 -0.150 0.000 2.477 73 L HA 0.098 4.438 4.340 -0.000 0.000 0.220 73 L C 0.608 177.422 176.870 -0.092 0.000 1.106 73 L CA -0.184 54.561 54.840 -0.159 0.000 0.851 73 L CB -0.561 41.130 42.059 -0.612 0.000 0.994 73 L HN 0.047 nan 8.230 nan 0.000 0.462 74 N N 1.326 119.987 118.700 -0.065 0.000 2.217 74 N HA -0.106 4.634 4.740 -0.000 0.000 0.268 74 N C 0.638 176.105 175.510 -0.072 0.000 1.290 74 N CA -0.080 53.000 53.050 0.050 0.000 0.831 74 N CB 0.550 39.080 38.487 0.072 0.000 1.057 74 N HN 0.164 nan 8.380 nan 0.000 0.481 75 R N 1.616 122.044 120.500 -0.120 0.000 2.335 75 R HA 0.041 4.381 4.340 -0.000 0.000 0.210 75 R C 1.515 177.665 176.300 -0.250 0.000 0.892 75 R CA 0.250 56.111 56.100 -0.398 0.000 1.048 75 R CB -0.411 29.290 30.300 -0.998 0.000 1.067 75 R HN 0.546 nan 8.270 nan 0.000 0.524 76 T N 2.029 116.542 114.554 -0.068 0.000 2.635 76 T HA -0.160 4.190 4.350 -0.000 0.000 0.267 76 T C 1.027 175.755 174.700 0.047 0.000 1.040 76 T CA 2.015 64.134 62.100 0.032 0.000 1.156 76 T CB -0.163 68.749 68.868 0.073 0.000 0.863 76 T HN 0.172 nan 8.240 nan 0.000 0.430 77 D N 0.794 121.200 120.400 0.009 0.000 2.117 77 D HA -0.061 4.579 4.640 -0.000 0.000 0.197 77 D C 2.312 178.559 176.300 -0.088 0.000 0.987 77 D CA 0.869 54.865 54.000 -0.005 0.000 0.829 77 D CB -0.171 40.623 40.800 -0.009 0.000 0.961 77 D HN 0.223 nan 8.370 nan 0.000 0.460 78 K N 0.477 120.784 120.400 -0.155 0.000 2.026 78 K HA -0.047 4.273 4.320 -0.000 0.000 0.208 78 K C 2.409 178.873 176.600 -0.226 0.000 1.048 78 K CA 0.373 56.532 56.287 -0.213 0.000 0.929 78 K CB -0.707 31.605 32.500 -0.313 0.000 0.713 78 K HN 0.256 nan 8.250 nan 0.000 0.439 79 L N 0.660 121.746 121.223 -0.228 0.000 2.083 79 L HA -0.160 4.180 4.340 -0.000 0.000 0.209 79 L C 2.509 179.127 176.870 -0.419 0.000 1.083 79 L CA 1.105 55.799 54.840 -0.243 0.000 0.752 79 L CB -0.529 41.456 42.059 -0.124 0.000 0.899 79 L HN 0.118 nan 8.230 nan 0.000 0.433 80 A N -0.242 122.327 122.820 -0.419 0.000 1.933 80 A HA -0.231 4.089 4.320 -0.000 0.000 0.218 80 A C 2.168 179.381 177.584 -0.618 0.000 1.175 80 A CA 1.680 53.261 52.037 -0.760 0.000 0.628 80 A CB -0.386 18.523 19.000 -0.152 0.000 0.814 80 A HN 0.457 nan 8.150 nan 0.000 0.444 81 E N -0.290 119.725 120.200 -0.308 0.000 2.051 81 E HA -0.190 4.160 4.350 -0.000 0.000 0.192 81 E C 1.529 178.007 176.600 -0.203 0.000 0.991 81 E CA 1.199 57.479 56.400 -0.200 0.000 0.799 81 E CB -0.208 29.407 29.700 -0.140 0.000 0.748 81 E HN 0.520 nan 8.360 nan 0.000 0.449 82 D N 0.739 121.021 120.400 -0.198 0.000 2.097 82 D HA -0.129 4.511 4.640 -0.000 0.000 0.195 82 D C 2.092 178.388 176.300 -0.007 0.000 0.989 82 D CA 0.838 54.804 54.000 -0.056 0.000 0.827 82 D CB -0.192 40.637 40.800 0.048 0.000 0.966 82 D HN 0.134 nan 8.370 nan 0.000 0.456 83 L N 0.496 121.554 121.223 -0.275 0.000 2.131 83 L HA -0.134 4.206 4.340 -0.000 0.000 0.210 83 L C 2.426 179.167 176.870 -0.215 0.000 1.092 83 L CA 0.990 55.668 54.840 -0.270 0.000 0.759 83 L CB -0.602 40.929 42.059 -0.880 0.000 0.903 83 L HN 0.014 nan 8.230 nan 0.000 0.435 84 T N -1.239 113.075 114.554 -0.400 0.000 2.788 84 T HA -0.251 4.099 4.350 -0.000 0.000 0.268 84 T C 1.671 176.390 174.700 0.031 0.000 1.044 84 T CA 1.466 63.549 62.100 -0.029 0.000 1.139 84 T CB -0.303 68.570 68.868 0.009 0.000 0.867 84 T HN 0.365 nan 8.240 nan 0.000 0.454 85 Y N 0.347 120.545 120.300 -0.171 0.000 2.184 85 Y HA -0.139 4.411 4.550 0.001 0.000 0.290 85 Y C 1.918 177.654 175.900 -0.275 0.000 1.129 85 Y CA 1.207 59.147 58.100 -0.266 0.000 1.144 85 Y CB -0.198 37.988 38.460 -0.457 0.000 0.995 85 Y HN 0.198 nan 8.280 nan 0.000 0.513 86 Y N -2.325 117.942 120.300 -0.054 0.000 2.420 86 Y HA -0.065 4.484 4.550 -0.001 0.000 0.292 86 Y C 1.212 176.940 175.900 -0.286 0.000 1.119 86 Y CA 1.085 59.060 58.100 -0.209 0.000 1.229 86 Y CB -0.340 38.038 38.460 -0.137 0.000 1.026 86 Y HN 0.174 nan 8.280 nan 0.000 0.554 87 Y N -0.916 119.447 120.300 0.104 0.000 2.426 87 Y HA 0.459 5.009 4.550 0.000 0.000 0.249 87 Y C 1.287 177.244 175.900 0.096 0.000 1.103 87 Y CA 0.148 58.316 58.100 0.114 0.000 1.256 87 Y CB 0.776 39.347 38.460 0.185 0.000 1.208 87 Y HN 0.013 nan 8.280 nan 0.000 0.519 88 G N 0.868 109.791 108.800 0.206 0.000 2.592 88 G HA2 -0.176 3.784 3.960 -0.000 0.000 0.684 88 G HA3 -0.176 3.784 3.960 -0.000 0.000 0.684 88 G C -2.057 172.987 174.900 0.240 0.000 1.291 88 G CA -0.464 44.725 45.100 0.149 0.000 0.891 88 G HN -0.055 nan 8.290 nan 0.000 0.544 89 P HA -0.068 nan 4.420 nan 0.000 0.220 89 P C 0.910 178.247 177.300 0.062 0.000 1.148 89 P CA 1.535 64.727 63.100 0.154 0.000 0.803 89 P CB 0.108 31.849 31.700 0.070 0.000 0.782 90 N N -0.106 118.602 118.700 0.013 0.000 2.320 90 N HA 0.003 4.743 4.740 -0.000 0.000 0.237 90 N C 1.463 176.859 175.510 -0.191 0.000 1.129 90 N CA -0.529 52.438 53.050 -0.138 0.000 0.854 90 N CB -0.582 37.859 38.487 -0.077 0.000 1.083 90 N HN 0.200 nan 8.380 nan 0.000 0.504 91 W N -0.366 120.892 121.300 -0.069 0.000 2.321 91 W HA -0.243 4.417 4.660 0.001 0.000 0.306 91 W C 1.273 177.636 176.519 -0.261 0.000 1.217 91 W CA 0.688 57.943 57.345 -0.149 0.000 1.257 91 W CB -0.916 28.484 29.460 -0.099 0.000 1.145 91 W HN 0.302 nan 8.180 nan 0.000 0.509 92 Q N 0.521 119.502 119.800 -1.365 0.000 2.181 92 Q HA -0.216 4.124 4.340 -0.000 0.000 0.205 92 Q C 2.307 178.018 176.000 -0.483 0.000 0.980 92 Q CA 1.937 57.009 55.803 -1.219 0.000 0.862 92 Q CB -0.112 27.668 28.738 -1.597 0.000 0.905 92 Q HN 0.281 nan 8.270 nan 0.000 0.429 93 Q N -0.755 118.818 119.800 -0.379 0.000 2.392 93 Q HA 0.097 4.437 4.340 -0.000 0.000 0.203 93 Q C 1.573 177.495 176.000 -0.129 0.000 0.917 93 Q CA 0.368 56.053 55.803 -0.198 0.000 0.939 93 Q CB 0.656 29.292 28.738 -0.170 0.000 1.063 93 Q HN 0.513 nan 8.270 nan 0.000 0.516 94 I N 0.552 121.029 120.570 -0.155 0.000 2.810 94 I HA 0.018 4.188 4.170 -0.000 0.000 0.262 94 I C 1.349 177.360 176.117 -0.176 0.000 1.131 94 I CA -0.019 61.206 61.300 -0.125 0.000 1.453 94 I CB 0.112 38.055 38.000 -0.095 0.000 1.161 94 I HN 0.055 nan 8.210 nan 0.000 0.444 95 I N 0.574 120.975 120.570 -0.282 0.000 2.993 95 I HA 0.344 4.513 4.170 -0.000 0.000 0.286 95 I C -0.030 176.120 176.117 0.054 0.000 1.215 95 I CA -0.133 61.025 61.300 -0.238 0.000 1.393 95 I CB 0.069 37.952 38.000 -0.196 0.000 1.371 95 I HN 0.172 nan 8.210 nan 0.000 0.602 96 Q N 5.169 125.045 119.800 0.127 0.000 2.284 96 Q HA 0.587 4.927 4.340 -0.000 0.000 0.269 96 Q C -2.895 173.181 176.000 0.126 0.000 1.026 96 Q CA -1.659 54.218 55.803 0.123 0.000 0.831 96 Q CB 1.187 29.951 28.738 0.042 0.000 1.322 96 Q HN 0.712 nan 8.270 nan 0.000 0.419 97 P HA 0.242 nan 4.420 nan 0.000 0.280 97 P C 0.146 177.406 177.300 -0.065 0.000 1.244 97 P CA 0.223 63.257 63.100 -0.110 0.000 0.784 97 P CB 1.010 32.384 31.700 -0.543 0.000 0.913 98 T N 0.926 115.472 114.554 -0.013 0.000 2.802 98 T HA 0.141 4.491 4.350 -0.000 0.000 0.305 98 T C -1.672 173.005 174.700 -0.039 0.000 1.053 98 T CA -1.307 60.783 62.100 -0.017 0.000 1.058 98 T CB -0.498 68.367 68.868 -0.004 0.000 0.988 98 T HN 0.166 nan 8.240 nan 0.000 0.539 99 P HA -0.085 nan 4.420 nan 0.000 0.216 99 P C 1.388 178.674 177.300 -0.024 0.000 1.157 99 P CA 1.136 64.215 63.100 -0.035 0.000 0.880 99 P CB -0.244 31.437 31.700 -0.033 0.000 0.791 100 C N -1.632 117.660 119.300 -0.013 0.000 2.481 100 C HA 0.202 4.662 4.460 -0.000 0.000 0.275 100 C C 2.759 177.768 174.990 0.032 0.000 1.419 100 C CA 0.579 59.603 59.018 0.011 0.000 1.773 100 C CB -1.830 25.923 27.740 0.020 0.000 1.862 100 C HN 0.235 nan 8.230 nan 0.000 0.530 101 A N 1.185 124.009 122.820 0.007 0.000 1.968 101 A HA -0.117 4.203 4.320 -0.000 0.000 0.217 101 A C 2.153 179.729 177.584 -0.013 0.000 1.169 101 A CA 1.181 53.220 52.037 0.003 0.000 0.638 101 A CB -0.306 18.682 19.000 -0.021 0.000 0.812 101 A HN 0.668 nan 8.150 nan 0.000 0.446 102 K N -0.217 120.151 120.400 -0.053 0.000 2.097 102 K HA 0.026 4.346 4.320 -0.000 0.000 0.205 102 K C 1.710 178.300 176.600 -0.017 0.000 1.050 102 K CA 1.307 57.550 56.287 -0.074 0.000 0.938 102 K CB -0.314 32.132 32.500 -0.090 0.000 0.718 102 K HN 0.483 nan 8.250 nan 0.000 0.442 103 I N 0.185 120.759 120.570 0.007 0.000 2.226 103 I HA -0.298 3.872 4.170 -0.000 0.000 0.245 103 I C 2.360 178.499 176.117 0.036 0.000 1.100 103 I CA 1.186 62.497 61.300 0.019 0.000 1.374 103 I CB -0.253 37.760 38.000 0.020 0.000 1.057 103 I HN 0.125 nan 8.210 nan 0.000 0.413 104 Y N 1.393 121.638 120.300 -0.092 0.000 2.145 104 Y HA -0.227 4.322 4.550 -0.000 0.000 0.286 104 Y C 2.496 178.312 175.900 -0.141 0.000 1.145 104 Y CA 1.369 59.389 58.100 -0.134 0.000 1.148 104 Y CB -0.642 37.731 38.460 -0.146 0.000 0.981 104 Y HN -0.123 nan 8.280 nan 0.000 0.507 105 V N 0.357 120.355 119.914 0.139 0.000 2.332 105 V HA -0.311 3.809 4.120 -0.000 0.000 0.248 105 V C 2.046 178.146 176.094 0.010 0.000 1.055 105 V CA 2.290 64.610 62.300 0.033 0.000 1.038 105 V CB -0.579 31.229 31.823 -0.025 0.000 0.651 105 V HN 0.376 nan 8.190 nan 0.000 0.450 106 D N -0.570 119.834 120.400 0.007 0.000 2.224 106 D HA -0.123 4.517 4.640 -0.000 0.000 0.205 106 D C 2.316 178.613 176.300 -0.006 0.000 0.965 106 D CA 0.778 54.776 54.000 -0.003 0.000 0.852 106 D CB -0.129 40.670 40.800 -0.002 0.000 0.947 106 D HN 0.236 nan 8.370 nan 0.000 0.494 107 R N 1.069 121.563 120.500 -0.009 0.000 2.075 107 R HA -0.015 4.325 4.340 -0.000 0.000 0.232 107 R C 2.276 178.528 176.300 -0.080 0.000 1.126 107 R CA 0.882 56.972 56.100 -0.017 0.000 0.963 107 R CB -0.817 29.453 30.300 -0.050 0.000 0.858 107 R HN 0.156 nan 8.270 nan 0.000 0.435 108 L N 0.228 121.377 121.223 -0.124 0.000 2.017 108 L HA -0.143 4.197 4.340 -0.000 0.000 0.208 108 L C 2.319 179.130 176.870 -0.099 0.000 1.073 108 L CA 1.781 56.516 54.840 -0.176 0.000 0.745 108 L CB -0.390 41.582 42.059 -0.146 0.000 0.894 108 L HN 0.180 nan 8.230 nan 0.000 0.432 109 K N -0.826 119.541 120.400 -0.054 0.000 2.211 109 K HA -0.100 4.220 4.320 -0.000 0.000 0.203 109 K C 2.052 178.636 176.600 -0.027 0.000 1.050 109 K CA 1.502 57.770 56.287 -0.031 0.000 0.945 109 K CB -0.173 32.320 32.500 -0.012 0.000 0.732 109 K HN 0.284 nan 8.250 nan 0.000 0.451 110 T N 2.053 116.592 114.554 -0.025 0.000 2.701 110 T HA -0.096 4.254 4.350 -0.000 0.000 0.263 110 T C 1.949 176.635 174.700 -0.023 0.000 1.040 110 T CA 1.523 63.615 62.100 -0.013 0.000 1.147 110 T CB -0.228 68.641 68.868 0.002 0.000 0.865 110 T HN 0.351 nan 8.240 nan 0.000 0.426 111 I N 0.551 121.102 120.570 -0.031 0.000 2.394 111 I HA 0.047 4.217 4.170 -0.000 0.000 0.251 111 I C 2.715 178.776 176.117 -0.094 0.000 1.136 111 I CA 1.208 62.489 61.300 -0.033 0.000 1.425 111 I CB -0.745 37.258 38.000 0.004 0.000 1.079 111 I HN 0.116 nan 8.210 nan 0.000 0.425 112 A N 1.476 124.205 122.820 -0.152 0.000 1.978 112 A HA -0.046 4.274 4.320 -0.000 0.000 0.220 112 A C 2.467 179.815 177.584 -0.394 0.000 1.170 112 A CA 2.183 54.005 52.037 -0.357 0.000 0.636 112 A CB -0.779 18.049 19.000 -0.286 0.000 0.810 112 A HN 0.640 nan 8.150 nan 0.000 0.448 113 A N -0.830 121.932 122.820 -0.098 0.000 2.063 113 A HA 0.206 4.526 4.320 -0.000 0.000 0.211 113 A C 2.289 179.889 177.584 0.027 0.000 1.177 113 A CA 1.490 53.553 52.037 0.043 0.000 0.759 113 A CB -0.317 18.723 19.000 0.066 0.000 0.857 113 A HN 0.820 nan 8.150 nan 0.000 0.468 114 S N -0.525 115.171 115.700 -0.006 0.000 2.502 114 S HA 0.145 4.615 4.470 -0.000 0.000 0.228 114 S C 0.405 175.006 174.600 0.001 0.000 1.061 114 S CA 0.339 58.542 58.200 0.004 0.000 0.935 114 S CB -0.048 63.154 63.200 0.003 0.000 0.809 114 S HN 0.467 nan 8.310 nan 0.000 0.510 115 E N 1.847 122.039 120.200 -0.013 0.000 3.284 115 E HA 0.219 4.569 4.350 -0.000 0.000 0.277 115 E C -2.462 174.126 176.600 -0.020 0.000 1.218 115 E CA -1.642 54.756 56.400 -0.003 0.000 0.925 115 E CB 1.692 31.398 29.700 0.011 0.000 1.409 115 E HN 0.256 nan 8.360 nan 0.000 0.388 116 P HA -0.269 nan 4.420 nan 0.000 0.218 116 P C 1.172 178.466 177.300 -0.009 0.000 1.146 116 P CA 1.370 64.409 63.100 -0.101 0.000 0.813 116 P CB 0.330 31.946 31.700 -0.140 0.000 0.778 117 E N 0.717 120.930 120.200 0.022 0.000 2.265 117 E HA -0.139 4.211 4.350 -0.000 0.000 0.196 117 E C 2.021 178.662 176.600 0.068 0.000 0.996 117 E CA 0.744 57.172 56.400 0.047 0.000 0.832 117 E CB -1.347 28.377 29.700 0.039 0.000 0.756 117 E HN 0.343 nan 8.360 nan 0.000 0.491 118 L N 0.466 121.731 121.223 0.070 0.000 2.465 118 L HA 0.001 4.341 4.340 -0.000 0.000 0.224 118 L C 2.439 179.428 176.870 0.199 0.000 1.145 118 L CA 0.224 55.132 54.840 0.113 0.000 0.834 118 L CB -0.339 41.787 42.059 0.112 0.000 0.944 118 L HN 0.087 nan 8.230 nan 0.000 0.451 119 L N -0.555 120.766 121.223 0.163 0.000 2.201 119 L HA -0.211 4.128 4.340 -0.000 0.000 0.212 119 L C 2.441 179.468 176.870 0.263 0.000 1.105 119 L CA 0.591 55.559 54.840 0.215 0.000 0.775 119 L CB -0.308 41.819 42.059 0.112 0.000 0.913 119 L HN 0.243 nan 8.230 nan 0.000 0.440 120 I N 0.432 121.126 120.570 0.206 0.000 2.194 120 I HA -0.318 3.852 4.170 -0.000 0.000 0.246 120 I C 2.833 179.092 176.117 0.238 0.000 1.093 120 I CA 1.722 63.154 61.300 0.219 0.000 1.355 120 I CB -1.429 36.655 38.000 0.140 0.000 1.046 120 I HN 0.220 nan 8.210 nan 0.000 0.413 121 A N 0.045 122.957 122.820 0.154 0.000 1.940 121 A HA -0.223 4.097 4.320 -0.000 0.000 0.219 121 A C 2.175 179.767 177.584 0.014 0.000 1.176 121 A CA 1.499 53.577 52.037 0.068 0.000 0.631 121 A CB -0.863 18.098 19.000 -0.065 0.000 0.814 121 A HN 0.482 nan 8.150 nan 0.000 0.446 122 H N -1.419 117.738 119.070 0.145 0.000 2.403 122 H HA -0.066 4.490 4.556 0.000 0.000 0.298 122 H C 2.386 177.739 175.328 0.042 0.000 1.059 122 H CA 1.380 57.469 56.048 0.068 0.000 1.363 122 H CB -0.355 29.438 29.762 0.051 0.000 1.410 122 H HN 0.550 nan 8.280 nan 0.000 0.528 123 C N 0.960 120.439 119.300 0.298 0.000 2.432 123 C HA -0.180 4.280 4.460 -0.000 0.000 0.277 123 C C 2.670 177.899 174.990 0.398 0.000 1.249 123 C CA 0.906 60.177 59.018 0.421 0.000 1.725 123 C CB -1.254 26.895 27.740 0.682 0.000 2.028 123 C HN 0.566 nan 8.230 nan 0.000 0.477 124 Y N 2.344 122.819 120.300 0.292 0.000 2.049 124 Y HA -0.245 4.305 4.550 -0.000 0.000 0.277 124 Y C 2.603 178.564 175.900 0.101 0.000 1.143 124 Y CA 2.454 60.706 58.100 0.254 0.000 1.115 124 Y CB -1.072 37.515 38.460 0.212 0.000 0.975 124 Y HN 0.269 nan 8.280 nan 0.000 0.487 125 T N 1.604 116.064 114.554 -0.157 0.000 2.665 125 T HA -0.196 4.154 4.350 -0.000 0.000 0.268 125 T C 1.916 176.375 174.700 -0.402 0.000 1.035 125 T CA 1.772 63.603 62.100 -0.448 0.000 1.151 125 T CB -0.182 68.405 68.868 -0.468 0.000 0.862 125 T HN 0.225 nan 8.240 nan 0.000 0.438 126 R N 0.066 120.392 120.500 -0.291 0.000 2.051 126 R HA 0.085 4.425 4.340 -0.000 0.000 0.225 126 R C 2.365 178.609 176.300 -0.094 0.000 1.155 126 R CA 1.249 57.198 56.100 -0.253 0.000 0.945 126 R CB -1.213 28.809 30.300 -0.464 0.000 0.840 126 R HN 0.448 nan 8.270 nan 0.000 0.432 127 Y N 1.529 121.871 120.300 0.071 0.000 2.128 127 Y HA -0.110 4.440 4.550 -0.000 0.000 0.284 127 Y C 2.475 178.286 175.900 -0.147 0.000 1.154 127 Y CA 0.864 58.970 58.100 0.011 0.000 1.149 127 Y CB -0.893 37.545 38.460 -0.036 0.000 0.976 127 Y HN -0.048 nan 8.280 nan 0.000 0.505 128 L N -1.030 120.142 121.223 -0.085 0.000 2.131 128 L HA -0.147 4.193 4.340 -0.000 0.000 0.210 128 L C 2.551 179.368 176.870 -0.088 0.000 1.092 128 L CA 1.270 56.015 54.840 -0.158 0.000 0.759 128 L CB -1.121 40.799 42.059 -0.232 0.000 0.903 128 L HN 0.366 nan 8.230 nan 0.000 0.435 129 G N -0.306 108.453 108.800 -0.069 0.000 2.402 129 G HA2 -0.230 3.730 3.960 -0.000 0.000 0.216 129 G HA3 -0.230 3.730 3.960 -0.000 0.000 0.216 129 G C 1.102 176.066 174.900 0.106 0.000 1.162 129 G CA 0.598 45.714 45.100 0.025 0.000 0.777 129 G HN 0.302 nan 8.290 nan 0.000 0.539 130 D N 0.634 121.132 120.400 0.164 0.000 2.178 130 D HA -0.059 4.581 4.640 -0.000 0.000 0.201 130 D C 2.350 178.803 176.300 0.256 0.000 0.980 130 D CA 0.550 54.752 54.000 0.336 0.000 0.842 130 D CB -0.150 40.924 40.800 0.457 0.000 0.948 130 D HN 0.312 nan 8.370 nan 0.000 0.472 131 L N -0.064 121.160 121.223 0.001 0.000 2.591 131 L HA 0.051 4.391 4.340 -0.000 0.000 0.228 131 L C 1.466 178.306 176.870 -0.049 0.000 1.133 131 L CA 0.115 54.858 54.840 -0.161 0.000 0.880 131 L CB 0.177 42.034 42.059 -0.336 0.000 1.033 131 L HN -0.103 nan 8.230 nan 0.000 0.450 132 S N -0.832 114.877 115.700 0.015 0.000 3.541 132 S HA 0.220 4.690 4.470 -0.000 0.000 0.180 132 S C 1.692 176.321 174.600 0.048 0.000 0.887 132 S CA 0.226 58.443 58.200 0.027 0.000 1.264 132 S CB -0.617 62.601 63.200 0.031 0.000 0.873 132 S HN 0.232 nan 8.310 nan 0.000 0.809 133 G N 1.109 109.953 108.800 0.073 0.000 2.485 133 G HA2 -0.096 3.864 3.960 -0.000 0.000 0.221 133 G HA3 -0.096 3.864 3.960 -0.000 0.000 0.221 133 G C 1.332 176.225 174.900 -0.012 0.000 1.115 133 G CA 1.157 46.289 45.100 0.053 0.000 0.751 133 G HN 0.615 nan 8.290 nan 0.000 0.567 134 G N -0.039 108.777 108.800 0.027 0.000 2.475 134 G HA2 -0.201 3.759 3.960 -0.000 0.000 0.220 134 G HA3 -0.201 3.759 3.960 -0.000 0.000 0.220 134 G C 1.796 176.541 174.900 -0.257 0.000 1.125 134 G CA 1.021 46.092 45.100 -0.049 0.000 0.755 134 G HN 0.404 nan 8.290 nan 0.000 0.565 135 Q N 0.616 120.387 119.800 -0.048 0.000 2.172 135 Q HA 0.020 4.360 4.340 -0.000 0.000 0.200 135 Q C 2.806 178.755 176.000 -0.085 0.000 0.964 135 Q CA 1.102 56.884 55.803 -0.036 0.000 0.855 135 Q CB -0.293 28.462 28.738 0.028 0.000 0.918 135 Q HN 0.458 nan 8.270 nan 0.000 0.444 136 S N 0.723 116.376 115.700 -0.078 0.000 2.395 136 S HA 0.061 4.531 4.470 -0.000 0.000 0.225 136 S C 2.058 176.609 174.600 -0.082 0.000 1.027 136 S CA 0.296 58.462 58.200 -0.056 0.000 0.965 136 S CB -0.011 63.176 63.200 -0.021 0.000 0.812 136 S HN 0.255 nan 8.310 nan 0.000 0.482 137 L N 1.668 122.791 121.223 -0.165 0.000 2.083 137 L HA -0.122 4.218 4.340 -0.000 0.000 0.209 137 L C 2.540 179.320 176.870 -0.150 0.000 1.083 137 L CA 1.207 55.961 54.840 -0.143 0.000 0.752 137 L CB -0.452 41.385 42.059 -0.369 0.000 0.899 137 L HN 0.294 nan 8.230 nan 0.000 0.433 138 K N 0.837 121.016 120.400 -0.368 0.000 2.032 138 K HA -0.223 4.097 4.320 -0.000 0.000 0.209 138 K C 1.732 178.294 176.600 -0.064 0.000 1.048 138 K CA 2.096 58.252 56.287 -0.218 0.000 0.927 138 K CB -0.148 32.257 32.500 -0.159 0.000 0.712 138 K HN 0.417 nan 8.250 nan 0.000 0.441 139 N N 0.419 119.084 118.700 -0.058 0.000 2.120 139 N HA -0.141 4.599 4.740 -0.000 0.000 0.188 139 N C 1.842 177.328 175.510 -0.041 0.000 1.024 139 N CA 1.131 54.159 53.050 -0.036 0.000 0.852 139 N CB -0.033 38.436 38.487 -0.030 0.000 1.003 139 N HN 0.135 nan 8.380 nan 0.000 0.424 140 I N 1.595 122.150 120.570 -0.026 0.000 2.163 140 I HA -0.240 3.930 4.170 -0.000 0.000 0.243 140 I C 2.206 178.246 176.117 -0.129 0.000 1.085 140 I CA 1.297 62.570 61.300 -0.046 0.000 1.347 140 I CB -1.063 36.963 38.000 0.044 0.000 1.044 140 I HN 0.181 nan 8.210 nan 0.000 0.408 141 I N 0.570 121.073 120.570 -0.112 0.000 2.091 141 I HA -0.340 3.830 4.170 -0.000 0.000 0.239 141 I C 2.823 178.836 176.117 -0.174 0.000 1.061 141 I CA 1.489 62.638 61.300 -0.251 0.000 1.317 141 I CB -0.487 37.413 38.000 -0.167 0.000 1.031 141 I HN 0.208 nan 8.210 nan 0.000 0.401 142 R N 0.043 120.495 120.500 -0.081 0.000 2.103 142 R HA -0.187 4.153 4.340 -0.000 0.000 0.242 142 R C 2.541 178.801 176.300 -0.066 0.000 1.142 142 R CA 1.848 57.915 56.100 -0.055 0.000 0.960 142 R CB -0.614 29.666 30.300 -0.034 0.000 0.858 142 R HN 0.341 nan 8.270 nan 0.000 0.439 143 S N 0.244 115.898 115.700 -0.077 0.000 2.357 143 S HA -0.066 4.404 4.470 -0.000 0.000 0.221 143 S C 2.077 176.621 174.600 -0.093 0.000 1.031 143 S CA 1.050 59.206 58.200 -0.074 0.000 0.982 143 S CB -0.081 63.078 63.200 -0.069 0.000 0.853 143 S HN 0.430 nan 8.310 nan 0.000 0.458 144 A N 1.316 124.051 122.820 -0.142 0.000 1.873 144 A HA 0.141 4.461 4.320 -0.000 0.000 0.215 144 A C 2.040 179.540 177.584 -0.139 0.000 1.186 144 A CA 1.227 53.163 52.037 -0.167 0.000 0.616 144 A CB -0.682 18.155 19.000 -0.271 0.000 0.823 144 A HN 0.573 nan 8.150 nan 0.000 0.442 145 L N -0.952 120.186 121.223 -0.142 0.000 2.591 145 L HA 0.004 4.344 4.340 -0.000 0.000 0.228 145 L C 0.202 177.066 176.870 -0.011 0.000 1.133 145 L CA -0.012 54.788 54.840 -0.068 0.000 0.880 145 L CB -0.239 41.793 42.059 -0.046 0.000 1.033 145 L HN 0.393 nan 8.230 nan 0.000 0.450 146 Q N 0.757 120.538 119.800 -0.032 0.000 2.451 146 Q HA -0.187 4.153 4.340 -0.000 0.000 0.305 146 Q C -0.257 175.748 176.000 0.009 0.000 1.345 146 Q CA 0.843 56.637 55.803 -0.014 0.000 0.854 146 Q CB -2.018 26.715 28.738 -0.009 0.000 1.162 146 Q HN 0.490 nan 8.270 nan 0.000 0.440 147 L N 1.676 122.900 121.223 0.001 0.000 2.426 147 L HA 0.276 4.616 4.340 -0.000 0.000 0.271 147 L C -1.095 175.749 176.870 -0.042 0.000 1.169 147 L CA -1.408 53.426 54.840 -0.011 0.000 0.836 147 L CB -0.047 41.975 42.059 -0.061 0.000 1.112 147 L HN 0.005 nan 8.230 nan 0.000 0.465 148 P HA 0.105 nan 4.420 nan 0.000 0.277 148 P C -0.640 176.610 177.300 -0.083 0.000 1.240 148 P CA -0.621 62.451 63.100 -0.047 0.000 0.798 148 P CB 0.669 32.358 31.700 -0.018 0.000 0.979 149 E N 0.891 121.056 120.200 -0.058 0.000 2.760 149 E HA -0.051 4.299 4.350 -0.000 0.000 0.268 149 E C 1.338 177.889 176.600 -0.082 0.000 0.935 149 E CA 1.787 58.152 56.400 -0.059 0.000 0.960 149 E CB -0.324 29.353 29.700 -0.039 0.000 0.931 149 E HN 0.859 nan 8.360 nan 0.000 0.483 150 G N 2.845 111.594 108.800 -0.084 0.000 2.203 150 G HA2 -0.270 3.690 3.960 -0.000 0.000 0.263 150 G HA3 -0.270 3.690 3.960 -0.000 0.000 0.263 150 G C -0.051 174.754 174.900 -0.158 0.000 1.012 150 G CA 0.615 45.657 45.100 -0.097 0.000 0.749 150 G HN 0.423 nan 8.290 nan 0.000 0.512 151 E N -1.485 118.571 120.200 -0.242 0.000 2.331 151 E HA 0.553 4.903 4.350 -0.000 0.000 0.275 151 E C 0.771 177.010 176.600 -0.603 0.000 0.895 151 E CA 0.172 56.290 56.400 -0.470 0.000 0.753 151 E CB 1.079 30.417 29.700 -0.604 0.000 1.216 151 E HN 1.221 nan 8.360 nan 0.000 0.434 152 G N 1.848 110.231 108.800 -0.694 0.000 2.217 152 G HA2 -0.299 3.661 3.960 -0.000 0.000 0.246 152 G HA3 -0.299 3.661 3.960 -0.000 0.000 0.246 152 G C 0.547 175.536 174.900 0.148 0.000 0.990 152 G CA 0.710 45.581 45.100 -0.382 0.000 0.627 152 G HN 0.645 nan 8.290 nan 0.000 0.522 153 T N -2.945 111.645 114.554 0.060 0.000 3.516 153 T HA 0.708 5.058 4.350 -0.000 0.000 0.300 153 T C 1.699 176.444 174.700 0.074 0.000 0.995 153 T CA 1.087 63.306 62.100 0.198 0.000 0.982 153 T CB 0.704 69.711 68.868 0.232 0.000 1.199 153 T HN 1.368 nan 8.240 nan 0.000 0.481 154 A N 1.807 124.604 122.820 -0.039 0.000 1.978 154 A HA -0.041 4.279 4.320 -0.000 0.000 0.220 154 A C 2.193 179.639 177.584 -0.230 0.000 1.170 154 A CA 1.902 53.862 52.037 -0.129 0.000 0.636 154 A CB -0.676 18.234 19.000 -0.151 0.000 0.810 154 A HN 0.593 nan 8.150 nan 0.000 0.448 155 M N -1.154 118.291 119.600 -0.258 0.000 2.143 155 M HA -0.185 4.295 4.480 -0.000 0.000 0.258 155 M C 0.948 176.815 176.300 -0.722 0.000 1.071 155 M CA 1.676 56.661 55.300 -0.525 0.000 1.088 155 M CB -0.720 31.529 32.600 -0.585 0.000 1.360 155 M HN 0.405 nan 8.290 nan 0.000 0.404 156 Y N 0.608 120.823 120.300 -0.142 0.000 2.524 156 Y HA 0.290 4.840 4.550 0.001 0.000 0.266 156 Y C 0.023 175.863 175.900 -0.100 0.000 1.180 156 Y CA -0.495 57.559 58.100 -0.077 0.000 1.244 156 Y CB -0.573 37.923 38.460 0.061 0.000 1.125 156 Y HN 0.377 nan 8.280 nan 0.000 0.524 157 E N -0.091 119.990 120.200 -0.198 0.000 2.151 157 E HA 0.429 4.779 4.350 -0.000 0.000 0.275 157 E C -1.542 174.834 176.600 -0.374 0.000 0.936 157 E CA -0.710 55.614 56.400 -0.126 0.000 0.777 157 E CB 0.895 30.544 29.700 -0.084 0.000 1.108 157 E HN 0.026 nan 8.360 nan 0.000 0.401 158 F N 2.789 122.690 119.950 -0.081 0.000 2.347 158 F HA 0.206 4.733 4.527 -0.000 0.000 0.366 158 F C 0.787 176.524 175.800 -0.105 0.000 1.107 158 F CA -0.917 57.006 58.000 -0.127 0.000 1.058 158 F CB 1.387 40.274 39.000 -0.188 0.000 1.236 158 F HN 0.479 nan 8.300 nan 0.000 0.456 159 D N 0.560 120.965 120.400 0.007 0.000 2.190 159 D HA -0.190 4.450 4.640 -0.000 0.000 0.200 159 D C 2.093 178.400 176.300 0.013 0.000 0.992 159 D CA 1.942 55.941 54.000 -0.001 0.000 0.854 159 D CB -0.071 40.714 40.800 -0.025 0.000 0.936 159 D HN 0.489 nan 8.370 nan 0.000 0.462 160 S N -0.657 115.051 115.700 0.013 0.000 2.558 160 S HA 0.075 4.545 4.470 -0.000 0.000 0.217 160 S C 1.067 175.660 174.600 -0.011 0.000 0.975 160 S CA -0.164 58.036 58.200 -0.001 0.000 0.912 160 S CB 0.013 63.205 63.200 -0.013 0.000 0.776 160 S HN 0.160 nan 8.310 nan 0.000 0.526 161 L N 1.978 123.197 121.223 -0.007 0.000 2.678 161 L HA 0.384 4.724 4.340 -0.000 0.000 0.250 161 L C -1.873 175.007 176.870 0.016 0.000 1.455 161 L CA -1.638 53.183 54.840 -0.031 0.000 0.823 161 L CB 1.265 43.230 42.059 -0.158 0.000 1.107 161 L HN 0.021 nan 8.230 nan 0.000 0.514 162 P HA -0.123 nan 4.420 nan 0.000 0.216 162 P C 0.747 178.063 177.300 0.026 0.000 1.150 162 P CA 1.325 64.443 63.100 0.029 0.000 0.837 162 P CB -0.012 31.699 31.700 0.019 0.000 0.786 163 T N -5.293 109.271 114.554 0.017 0.000 2.948 163 T HA 0.419 4.769 4.350 -0.000 0.000 0.285 163 T C -2.145 172.561 174.700 0.010 0.000 1.019 163 T CA -2.171 59.938 62.100 0.015 0.000 1.013 163 T CB 1.653 70.528 68.868 0.013 0.000 1.117 163 T HN -0.250 nan 8.240 nan 0.000 0.533 164 P HA 0.069 nan 4.420 nan 0.000 0.217 164 P C 1.795 179.098 177.300 0.004 0.000 1.150 164 P CA 1.128 64.235 63.100 0.010 0.000 0.832 164 P CB -0.376 31.337 31.700 0.021 0.000 0.787 165 G N -0.074 108.731 108.800 0.008 0.000 2.418 165 G HA2 -0.249 3.711 3.960 -0.000 0.000 0.217 165 G HA3 -0.249 3.711 3.960 -0.000 0.000 0.217 165 G C 1.242 176.146 174.900 0.008 0.000 1.158 165 G CA 0.927 46.031 45.100 0.007 0.000 0.771 165 G HN 0.169 nan 8.290 nan 0.000 0.545 166 D N 0.518 120.923 120.400 0.009 0.000 2.097 166 D HA -0.061 4.579 4.640 -0.000 0.000 0.195 166 D C 2.710 179.018 176.300 0.013 0.000 0.989 166 D CA 0.690 54.699 54.000 0.015 0.000 0.827 166 D CB -0.242 40.562 40.800 0.006 0.000 0.966 166 D HN 0.262 nan 8.370 nan 0.000 0.456 167 R N 0.381 120.866 120.500 -0.025 0.000 2.096 167 R HA 0.011 4.351 4.340 -0.000 0.000 0.235 167 R C 2.455 178.748 176.300 -0.011 0.000 1.127 167 R CA 0.712 56.773 56.100 -0.065 0.000 0.968 167 R CB -0.057 30.181 30.300 -0.104 0.000 0.861 167 R HN 0.154 nan 8.270 nan 0.000 0.440 168 R N 0.789 121.284 120.500 -0.008 0.000 2.070 168 R HA -0.160 4.179 4.340 -0.000 0.000 0.233 168 R C 2.333 178.633 176.300 -0.000 0.000 1.137 168 R CA 1.674 57.768 56.100 -0.010 0.000 0.945 168 R CB -0.196 30.094 30.300 -0.017 0.000 0.845 168 R HN 0.351 nan 8.270 nan 0.000 0.430 169 Q N -0.694 119.113 119.800 0.011 0.000 2.224 169 Q HA -0.164 4.176 4.340 -0.000 0.000 0.203 169 Q C 1.806 177.805 176.000 -0.002 0.000 0.970 169 Q CA 1.204 57.009 55.803 0.004 0.000 0.865 169 Q CB -0.093 28.652 28.738 0.012 0.000 0.922 169 Q HN 0.281 nan 8.270 nan 0.000 0.445 170 F N 1.695 121.586 119.950 -0.099 0.000 2.113 170 F HA -0.150 4.376 4.527 -0.001 0.000 0.297 170 F C 1.901 177.624 175.800 -0.129 0.000 1.103 170 F CA 1.369 59.285 58.000 -0.140 0.000 1.248 170 F CB 0.105 38.977 39.000 -0.215 0.000 0.999 170 F HN -0.183 nan 8.300 nan 0.000 0.475 171 K N 0.200 120.612 120.400 0.021 0.000 2.152 171 K HA -0.213 4.107 4.320 -0.000 0.000 0.206 171 K C 1.941 178.507 176.600 -0.058 0.000 1.048 171 K CA 1.876 58.151 56.287 -0.021 0.000 0.933 171 K CB -0.285 32.217 32.500 0.003 0.000 0.721 171 K HN 0.457 nan 8.250 nan 0.000 0.447 172 E N 0.803 120.958 120.200 -0.075 0.000 2.031 172 E HA -0.202 4.147 4.350 -0.000 0.000 0.193 172 E C 2.125 178.662 176.600 -0.106 0.000 0.994 172 E CA 1.626 57.986 56.400 -0.067 0.000 0.800 172 E CB -0.275 29.392 29.700 -0.054 0.000 0.752 172 E HN 0.446 nan 8.360 nan 0.000 0.447 173 I N -1.637 118.821 120.570 -0.188 0.000 2.546 173 I HA -0.192 3.978 4.170 -0.000 0.000 0.255 173 I C 2.360 178.311 176.117 -0.277 0.000 1.163 173 I CA 1.076 62.248 61.300 -0.214 0.000 1.457 173 I CB -0.373 37.484 38.000 -0.237 0.000 1.092 173 I HN 0.032 nan 8.210 nan 0.000 0.434 174 Y N 2.247 122.197 120.300 -0.582 0.000 2.181 174 Y HA -0.138 4.412 4.550 -0.000 0.000 0.288 174 Y C 2.783 178.571 175.900 -0.187 0.000 1.146 174 Y CA 1.637 59.414 58.100 -0.539 0.000 1.164 174 Y CB -0.125 37.966 38.460 -0.615 0.000 0.982 174 Y HN -0.002 nan 8.280 nan 0.000 0.515 175 R N 0.062 120.570 120.500 0.014 0.000 2.120 175 R HA -0.165 4.175 4.340 -0.000 0.000 0.234 175 R C 1.687 177.955 176.300 -0.053 0.000 1.123 175 R CA 1.488 57.597 56.100 0.016 0.000 0.975 175 R CB -0.334 29.988 30.300 0.038 0.000 0.866 175 R HN 0.473 nan 8.270 nan 0.000 0.446 176 D N 0.182 120.538 120.400 -0.073 0.000 2.117 176 D HA -0.097 4.543 4.640 -0.000 0.000 0.198 176 D C 2.011 178.269 176.300 -0.070 0.000 0.982 176 D CA 1.005 54.968 54.000 -0.060 0.000 0.828 176 D CB -0.032 40.735 40.800 -0.055 0.000 0.967 176 D HN 0.012 nan 8.370 nan 0.000 0.464 177 V N 1.575 121.425 119.914 -0.106 0.000 2.343 177 V HA -0.222 3.898 4.120 -0.000 0.000 0.247 177 V C 2.716 178.747 176.094 -0.105 0.000 1.051 177 V CA 1.108 63.358 62.300 -0.083 0.000 1.036 177 V CB -0.505 31.288 31.823 -0.049 0.000 0.654 177 V HN 0.181 nan 8.190 nan 0.000 0.451 178 L N 0.292 121.415 121.223 -0.168 0.000 2.042 178 L HA -0.197 4.143 4.340 -0.000 0.000 0.210 178 L C 2.364 179.198 176.870 -0.060 0.000 1.076 178 L CA 1.601 56.371 54.840 -0.116 0.000 0.749 178 L CB -0.699 41.301 42.059 -0.099 0.000 0.893 178 L HN 0.395 nan 8.230 nan 0.000 0.432 179 N N -0.569 118.101 118.700 -0.051 0.000 2.459 179 N HA -0.113 4.627 4.740 -0.000 0.000 0.181 179 N C 2.009 177.504 175.510 -0.024 0.000 1.046 179 N CA 1.353 54.385 53.050 -0.031 0.000 0.904 179 N CB -0.102 38.371 38.487 -0.023 0.000 0.964 179 N HN 0.366 nan 8.380 nan 0.000 0.444 180 S N 0.074 115.757 115.700 -0.029 0.000 2.489 180 S HA 0.069 4.539 4.470 -0.000 0.000 0.228 180 S C 0.842 175.434 174.600 -0.014 0.000 0.995 180 S CA -0.184 58.005 58.200 -0.019 0.000 0.934 180 S CB -0.344 62.845 63.200 -0.018 0.000 0.771 180 S HN 0.142 nan 8.310 nan 0.000 0.522 181 L N 3.574 124.787 121.223 -0.016 0.000 2.534 181 L HA 0.208 4.548 4.340 -0.000 0.000 0.271 181 L C -1.929 174.939 176.870 -0.003 0.000 1.178 181 L CA -1.317 53.519 54.840 -0.007 0.000 0.907 181 L CB -0.114 41.942 42.059 -0.004 0.000 1.164 181 L HN 0.153 nan 8.230 nan 0.000 0.482 182 P HA 0.137 nan 4.420 nan 0.000 0.241 182 P C -0.755 176.547 177.300 0.004 0.000 1.760 182 P CA 0.244 63.345 63.100 0.002 0.000 1.081 182 P CB -0.054 31.648 31.700 0.003 0.000 1.975 183 L N 2.111 123.336 121.223 0.002 0.000 2.334 183 L HA 0.391 4.731 4.340 -0.000 0.000 0.273 183 L C 0.787 177.658 176.870 0.002 0.000 1.013 183 L CA -1.073 53.770 54.840 0.004 0.000 0.816 183 L CB 1.586 43.648 42.059 0.004 0.000 1.278 183 L HN 0.101 nan 8.230 nan 0.000 0.431 184 D N -0.575 119.827 120.400 0.003 0.000 2.423 184 D HA 0.031 4.671 4.640 -0.000 0.000 0.255 184 D C 0.753 177.053 176.300 0.001 0.000 1.174 184 D CA -0.615 53.386 54.000 0.002 0.000 1.008 184 D CB 0.764 41.565 40.800 0.002 0.000 1.101 184 D HN 0.629 nan 8.370 nan 0.000 0.516 185 E N -0.411 119.789 120.200 0.000 0.000 2.118 185 E HA -0.276 4.074 4.350 -0.000 0.000 0.195 185 E C 1.869 178.469 176.600 -0.000 0.000 0.992 185 E CA 1.217 57.617 56.400 -0.001 0.000 0.804 185 E CB -0.230 29.470 29.700 -0.001 0.000 0.741 185 E HN 0.552 nan 8.360 nan 0.000 0.458 186 A N 0.166 122.987 122.820 0.001 0.000 1.873 186 A HA -0.133 4.187 4.320 -0.000 0.000 0.215 186 A C 2.377 179.963 177.584 0.003 0.000 1.186 186 A CA 1.875 53.913 52.037 0.001 0.000 0.616 186 A CB -0.825 18.176 19.000 0.001 0.000 0.823 186 A HN 0.313 nan 8.150 nan 0.000 0.442 187 T N 0.377 114.934 114.554 0.005 0.000 2.777 187 T HA -0.068 4.282 4.350 -0.000 0.000 0.266 187 T C 1.807 176.510 174.700 0.006 0.000 1.040 187 T CA 1.401 63.506 62.100 0.008 0.000 1.141 187 T CB -0.403 68.471 68.868 0.010 0.000 0.868 187 T HN 0.396 nan 8.240 nan 0.000 0.444 188 I N 1.683 122.254 120.570 0.001 0.000 2.163 188 I HA -0.239 3.931 4.170 -0.000 0.000 0.243 188 I C 2.483 178.596 176.117 -0.006 0.000 1.085 188 I CA 1.086 62.383 61.300 -0.006 0.000 1.347 188 I CB -0.399 37.596 38.000 -0.008 0.000 1.044 188 I HN 0.219 nan 8.210 nan 0.000 0.408 189 N N 0.871 119.570 118.700 -0.002 0.000 2.120 189 N HA -0.158 4.582 4.740 -0.000 0.000 0.188 189 N C 1.893 177.406 175.510 0.004 0.000 1.024 189 N CA 1.238 54.288 53.050 0.001 0.000 0.852 189 N CB -0.302 38.185 38.487 0.001 0.000 1.003 189 N HN 0.390 nan 8.380 nan 0.000 0.424 190 R N 0.502 121.006 120.500 0.006 0.000 2.115 190 R HA 0.056 4.396 4.340 -0.000 0.000 0.230 190 R C 2.241 178.553 176.300 0.020 0.000 1.111 190 R CA 0.657 56.764 56.100 0.011 0.000 0.976 190 R CB -0.238 30.070 30.300 0.012 0.000 0.870 190 R HN 0.275 nan 8.270 nan 0.000 0.445 191 I N 0.232 120.811 120.570 0.016 0.000 2.252 191 I HA -0.226 3.944 4.170 -0.000 0.000 0.245 191 I C 2.240 178.361 176.117 0.007 0.000 1.102 191 I CA 0.995 62.306 61.300 0.018 0.000 1.385 191 I CB -0.171 37.835 38.000 0.009 0.000 1.064 191 I HN -0.053 nan 8.210 nan 0.000 0.414 192 V N 0.741 120.652 119.914 -0.005 0.000 2.407 192 V HA -0.294 3.826 4.120 -0.000 0.000 0.248 192 V C 2.466 178.582 176.094 0.037 0.000 1.055 192 V CA 2.043 64.342 62.300 -0.002 0.000 1.049 192 V CB -0.606 31.212 31.823 -0.009 0.000 0.662 192 V HN 0.482 nan 8.190 nan 0.000 0.455 193 E N 0.086 120.307 120.200 0.034 0.000 2.077 193 E HA -0.296 4.054 4.350 -0.000 0.000 0.193 193 E C 2.172 178.820 176.600 0.080 0.000 0.989 193 E CA 1.517 57.944 56.400 0.046 0.000 0.800 193 E CB -0.002 29.711 29.700 0.021 0.000 0.746 193 E HN 0.631 nan 8.360 nan 0.000 0.452 194 E N 0.282 120.524 120.200 0.071 0.000 2.150 194 E HA -0.106 4.244 4.350 -0.000 0.000 0.193 194 E C 1.660 178.272 176.600 0.021 0.000 0.985 194 E CA 1.257 57.715 56.400 0.098 0.000 0.814 194 E CB -0.217 29.532 29.700 0.082 0.000 0.752 194 E HN 0.331 nan 8.360 nan 0.000 0.466 195 A N 0.426 123.264 122.820 0.031 0.000 1.898 195 A HA -0.193 4.127 4.320 -0.000 0.000 0.216 195 A C 2.006 179.745 177.584 0.257 0.000 1.181 195 A CA 1.742 53.836 52.037 0.094 0.000 0.620 195 A CB -0.777 18.341 19.000 0.197 0.000 0.819 195 A HN 0.389 nan 8.150 nan 0.000 0.442 196 N N -1.981 116.860 118.700 0.236 0.000 2.188 196 N HA -0.165 4.575 4.740 -0.000 0.000 0.184 196 N C 1.673 177.339 175.510 0.260 0.000 1.018 196 N CA 1.370 54.574 53.050 0.256 0.000 0.858 196 N CB -0.261 38.312 38.487 0.144 0.000 0.989 196 N HN 0.583 nan 8.380 nan 0.000 0.426 197 Y N 1.543 121.871 120.300 0.048 0.000 2.242 197 Y HA -0.006 4.544 4.550 0.000 0.000 0.291 197 Y C 2.135 178.006 175.900 -0.049 0.000 1.137 197 Y CA 0.913 59.013 58.100 0.000 0.000 1.181 197 Y CB -0.607 37.840 38.460 -0.022 0.000 0.989 197 Y HN 0.031 nan 8.280 nan 0.000 0.527 198 A N -0.559 122.144 122.820 -0.195 0.000 1.930 198 A HA -0.148 4.172 4.320 -0.000 0.000 0.217 198 A C 2.146 179.597 177.584 -0.221 0.000 1.175 198 A CA 1.435 53.244 52.037 -0.379 0.000 0.627 198 A CB -1.414 17.313 19.000 -0.455 0.000 0.815 198 A HN 0.464 nan 8.150 nan 0.000 0.443 199 F N 0.008 119.910 119.950 -0.080 0.000 2.134 199 F HA -0.163 4.364 4.527 -0.001 0.000 0.299 199 F C 3.002 178.777 175.800 -0.042 0.000 1.097 199 F CA 1.743 59.727 58.000 -0.027 0.000 1.264 199 F CB -0.229 38.780 39.000 0.016 0.000 1.001 199 F HN 0.269 nan 8.300 nan 0.000 0.479 200 S N 0.203 115.984 115.700 0.135 0.000 2.368 200 S HA -0.163 4.307 4.470 -0.000 0.000 0.225 200 S C 2.101 176.682 174.600 -0.031 0.000 1.030 200 S CA 1.176 59.419 58.200 0.071 0.000 0.999 200 S CB -0.458 62.815 63.200 0.122 0.000 0.844 200 S HN 0.312 nan 8.310 nan 0.000 0.459 201 L N 1.534 122.619 121.223 -0.231 0.000 2.131 201 L HA -0.082 4.258 4.340 -0.000 0.000 0.210 201 L C 2.461 179.334 176.870 0.005 0.000 1.092 201 L CA 0.977 55.652 54.840 -0.274 0.000 0.759 201 L CB -0.559 41.005 42.059 -0.826 0.000 0.903 201 L HN 0.365 nan 8.230 nan 0.000 0.435 202 N N 0.001 118.731 118.700 0.050 0.000 2.216 202 N HA -0.116 4.624 4.740 -0.000 0.000 0.183 202 N C 1.927 177.462 175.510 0.040 0.000 1.017 202 N CA 0.935 54.036 53.050 0.086 0.000 0.861 202 N CB -0.004 38.491 38.487 0.013 0.000 0.986 202 N HN 0.365 nan 8.380 nan 0.000 0.428 203 R N 0.979 121.513 120.500 0.056 0.000 2.075 203 R HA -0.037 4.303 4.340 -0.000 0.000 0.232 203 R C 1.732 178.081 176.300 0.082 0.000 1.126 203 R CA 0.803 56.942 56.100 0.065 0.000 0.963 203 R CB -0.058 30.288 30.300 0.075 0.000 0.858 203 R HN 0.171 nan 8.270 nan 0.000 0.435 204 E N 0.525 120.776 120.200 0.086 0.000 2.110 204 E HA -0.131 4.219 4.350 -0.000 0.000 0.193 204 E C 2.157 178.811 176.600 0.090 0.000 0.988 204 E CA 0.902 57.374 56.400 0.119 0.000 0.804 204 E CB -0.270 29.481 29.700 0.084 0.000 0.745 204 E HN 0.109 nan 8.360 nan 0.000 0.458 205 V N 1.321 121.264 119.914 0.049 0.000 2.343 205 V HA -0.262 3.858 4.120 -0.000 0.000 0.247 205 V C 2.415 178.477 176.094 -0.053 0.000 1.051 205 V CA 1.723 64.024 62.300 0.002 0.000 1.036 205 V CB -0.465 31.351 31.823 -0.012 0.000 0.654 205 V HN 0.276 nan 8.190 nan 0.000 0.451 206 M N -1.043 118.502 119.600 -0.092 0.000 2.175 206 M HA -0.184 4.296 4.480 -0.000 0.000 0.264 206 M C 2.234 178.541 176.300 0.012 0.000 1.063 206 M CA 1.885 57.037 55.300 -0.246 0.000 1.119 206 M CB -0.766 31.676 32.600 -0.262 0.000 1.377 206 M HN 0.497 nan 8.290 nan 0.000 0.415 207 H N 0.408 119.480 119.070 0.005 0.000 2.422 207 H HA -0.178 4.378 4.556 0.000 0.000 0.298 207 H C 1.188 176.551 175.328 0.059 0.000 1.098 207 H CA 1.057 57.147 56.048 0.071 0.000 1.315 207 H CB 0.238 30.040 29.762 0.065 0.000 1.382 207 H HN 0.288 nan 8.280 nan 0.000 0.523 208 D N 0.497 120.912 120.400 0.026 0.000 2.221 208 D HA -0.115 4.525 4.640 -0.000 0.000 0.204 208 D C 1.807 178.117 176.300 0.016 0.000 0.982 208 D CA 0.822 54.793 54.000 -0.047 0.000 0.857 208 D CB 0.054 40.834 40.800 -0.033 0.000 0.934 208 D HN 0.486 nan 8.370 nan 0.000 0.475 209 L N -0.091 121.176 121.223 0.074 0.000 2.640 209 L HA 0.170 4.510 4.340 -0.000 0.000 0.230 209 L C 2.033 179.050 176.870 0.245 0.000 1.123 209 L CA -0.065 54.861 54.840 0.143 0.000 0.900 209 L CB 0.072 42.218 42.059 0.146 0.000 1.146 209 L HN -0.119 nan 8.230 nan 0.000 0.484 210 E N 1.232 121.597 120.200 0.276 0.000 2.070 210 E HA -0.276 4.074 4.350 -0.000 0.000 0.197 210 E C 1.300 177.966 176.600 0.110 0.000 1.004 210 E CA 1.921 58.512 56.400 0.318 0.000 0.805 210 E CB 0.215 30.155 29.700 0.400 0.000 0.744 210 E HN 0.408 nan 8.360 nan 0.000 0.451 211 D N 0.060 120.483 120.400 0.038 0.000 2.182 211 D HA -0.169 4.471 4.640 -0.000 0.000 0.201 211 D C 1.927 178.213 176.300 -0.024 0.000 0.986 211 D CA 0.811 54.781 54.000 -0.049 0.000 0.847 211 D CB -0.136 40.645 40.800 -0.031 0.000 0.942 211 D HN 0.253 nan 8.370 nan 0.000 0.467 212 L N 0.145 121.396 121.223 0.047 0.000 2.056 212 L HA -0.131 4.209 4.340 -0.000 0.000 0.207 212 L C 2.251 179.160 176.870 0.067 0.000 1.078 212 L CA 0.534 55.412 54.840 0.063 0.000 0.749 212 L CB -0.305 41.817 42.059 0.104 0.000 0.901 212 L HN 0.066 nan 8.230 nan 0.000 0.433 213 I N 0.303 120.940 120.570 0.112 0.000 2.179 213 I HA -0.280 3.890 4.170 -0.000 0.000 0.242 213 I C 2.587 178.761 176.117 0.095 0.000 1.088 213 I CA 1.513 62.893 61.300 0.134 0.000 1.357 213 I CB -0.934 37.216 38.000 0.250 0.000 1.051 213 I HN 0.347 nan 8.210 nan 0.000 0.409 214 K N 1.150 121.515 120.400 -0.058 0.000 2.063 214 K HA -0.168 4.152 4.320 -0.000 0.000 0.208 214 K C 2.175 178.731 176.600 -0.072 0.000 1.048 214 K CA 1.636 57.791 56.287 -0.219 0.000 0.928 214 K CB 0.012 32.138 32.500 -0.623 0.000 0.713 214 K HN 0.251 nan 8.250 nan 0.000 0.442 215 A N 0.809 123.598 122.820 -0.052 0.000 1.933 215 A HA -0.078 4.242 4.320 -0.000 0.000 0.218 215 A C 2.242 179.831 177.584 0.008 0.000 1.175 215 A CA 1.786 53.812 52.037 -0.018 0.000 0.628 215 A CB -0.582 18.412 19.000 -0.011 0.000 0.814 215 A HN 0.480 nan 8.150 nan 0.000 0.444 216 A N 0.340 123.173 122.820 0.020 0.000 1.897 216 A HA 0.059 4.379 4.320 -0.000 0.000 0.215 216 A C 2.025 179.628 177.584 0.032 0.000 1.181 216 A CA 1.404 53.456 52.037 0.025 0.000 0.620 216 A CB -0.542 18.473 19.000 0.026 0.000 0.821 216 A HN 0.963 nan 8.150 nan 0.000 0.443 217 I N -4.459 116.144 120.570 0.054 0.000 3.968 217 I HA 0.509 4.679 4.170 -0.000 0.000 0.328 217 I C 0.831 176.997 176.117 0.081 0.000 1.290 217 I CA 0.323 61.661 61.300 0.063 0.000 1.163 217 I CB -0.212 37.833 38.000 0.076 0.000 1.024 217 I HN 0.426 nan 8.210 nan 0.000 0.413 218 G N 2.011 110.856 108.800 0.076 0.000 2.719 218 G HA2 -0.183 3.777 3.960 -0.000 0.000 0.686 218 G HA3 -0.183 3.777 3.960 -0.000 0.000 0.686 218 G C -0.052 174.921 174.900 0.123 0.000 1.201 218 G CA -0.066 45.084 45.100 0.084 0.000 0.768 218 G HN 0.427 nan 8.290 nan 0.000 0.629 219 E N -0.059 120.201 120.200 0.100 0.000 2.153 219 E HA -0.196 4.154 4.350 -0.000 0.000 0.194 219 E C 1.889 178.617 176.600 0.214 0.000 0.988 219 E CA 1.545 58.022 56.400 0.128 0.000 0.811 219 E CB 0.023 29.766 29.700 0.072 0.000 0.746 219 E HN 0.733 nan 8.360 nan 0.000 0.466 220 H N 0.703 119.832 119.070 0.098 0.000 2.256 220 H HA -0.079 4.477 4.556 0.000 0.000 0.299 220 H C 2.040 177.423 175.328 0.091 0.000 1.071 220 H CA 2.359 58.456 56.048 0.082 0.000 1.280 220 H CB -0.467 29.325 29.762 0.050 0.000 1.370 220 H HN -0.062 nan 8.280 nan 0.000 0.490 221 T N 0.471 114.985 114.554 -0.066 0.000 2.759 221 T HA -0.176 4.174 4.350 -0.000 0.000 0.269 221 T C 1.782 176.454 174.700 -0.047 0.000 1.042 221 T CA 1.406 63.429 62.100 -0.129 0.000 1.140 221 T CB -0.649 68.223 68.868 0.006 0.000 0.864 221 T HN 0.336 nan 8.240 nan 0.000 0.455 222 F N 2.255 122.166 119.950 -0.064 0.000 2.102 222 F HA -0.128 4.399 4.527 0.001 0.000 0.298 222 F C 2.019 177.792 175.800 -0.045 0.000 1.105 222 F CA 1.369 59.348 58.000 -0.035 0.000 1.239 222 F CB -0.283 38.719 39.000 0.004 0.000 0.991 222 F HN 0.025 nan 8.300 nan 0.000 0.474 223 D N 0.658 121.143 120.400 0.140 0.000 2.104 223 D HA -0.203 4.437 4.640 -0.000 0.000 0.194 223 D C 2.462 178.694 176.300 -0.113 0.000 0.994 223 D CA 1.697 55.719 54.000 0.037 0.000 0.830 223 D CB -0.561 40.287 40.800 0.079 0.000 0.959 223 D HN 0.330 nan 8.370 nan 0.000 0.452 224 L N 0.179 121.297 121.223 -0.175 0.000 2.017 224 L HA -0.132 4.208 4.340 -0.000 0.000 0.208 224 L C 2.534 179.302 176.870 -0.170 0.000 1.073 224 L CA 0.753 55.482 54.840 -0.184 0.000 0.745 224 L CB -0.426 41.480 42.059 -0.256 0.000 0.894 224 L HN 0.050 nan 8.230 nan 0.000 0.432 225 L N -0.424 120.677 121.223 -0.204 0.000 2.362 225 L HA -0.108 4.232 4.340 -0.000 0.000 0.219 225 L C 2.164 178.892 176.870 -0.237 0.000 1.134 225 L CA 1.382 56.102 54.840 -0.199 0.000 0.807 225 L CB -0.639 41.303 42.059 -0.196 0.000 0.927 225 L HN 0.466 nan 8.230 nan 0.000 0.447 226 T N -4.760 109.604 114.554 -0.316 0.000 3.044 226 T HA 0.068 4.418 4.350 -0.000 0.000 0.260 226 T C 1.645 176.243 174.700 -0.170 0.000 1.019 226 T CA -0.382 61.539 62.100 -0.299 0.000 0.921 226 T CB 0.296 68.846 68.868 -0.531 0.000 1.053 226 T HN 0.134 nan 8.240 nan 0.000 0.533 227 R N 1.003 121.425 120.500 -0.131 0.000 2.057 227 R HA 0.098 4.438 4.340 -0.000 0.000 0.229 227 R C 0.236 176.503 176.300 -0.054 0.000 1.136 227 R CA 0.968 57.024 56.100 -0.074 0.000 0.952 227 R CB -0.075 30.190 30.300 -0.058 0.000 0.848 227 R HN 0.377 nan 8.270 nan 0.000 0.430 228 Q N 1.048 120.815 119.800 -0.055 0.000 2.327 228 Q HA 0.125 4.465 4.340 -0.000 0.000 0.254 228 Q C -1.117 174.862 176.000 -0.035 0.000 0.952 228 Q CA 0.058 55.839 55.803 -0.038 0.000 0.884 228 Q CB 1.411 30.129 28.738 -0.034 0.000 1.224 228 Q HN 0.114 nan 8.270 nan 0.000 0.422 229 D N 1.149 121.535 120.400 -0.022 0.000 2.253 229 D HA 0.324 4.963 4.640 -0.000 0.000 0.249 229 D C -0.298 175.997 176.300 -0.009 0.000 1.049 229 D CA -0.336 53.655 54.000 -0.015 0.000 0.929 229 D CB 0.966 41.761 40.800 -0.008 0.000 1.176 229 D HN 0.277 nan 8.370 nan 0.000 0.437 230 R N 1.339 121.838 120.500 -0.002 0.000 2.720 230 R HA 0.527 4.867 4.340 -0.000 0.000 0.272 230 R C -2.294 174.015 176.300 0.015 0.000 0.991 230 R CA -1.697 54.407 56.100 0.005 0.000 1.010 230 R CB 0.973 31.278 30.300 0.009 0.000 1.141 230 R HN 0.163 nan 8.270 nan 0.000 0.494 231 P HA 0.070 nan 4.420 nan 0.000 0.275 231 P C -0.322 177.002 177.300 0.040 0.000 1.227 231 P CA -0.182 62.933 63.100 0.024 0.000 0.781 231 P CB 0.729 32.440 31.700 0.019 0.000 0.906 232 G N 1.115 109.943 108.800 0.047 0.000 2.441 232 G HA2 0.084 4.044 3.960 -0.000 0.000 0.243 232 G HA3 0.084 4.044 3.960 -0.000 0.000 0.243 232 G C 0.857 175.794 174.900 0.061 0.000 1.281 232 G CA -0.230 44.917 45.100 0.078 0.000 0.854 232 G HN 0.398 nan 8.290 nan 0.000 0.560 233 S N 0.206 115.960 115.700 0.089 0.000 2.489 233 S HA -0.078 4.392 4.470 -0.000 0.000 0.228 233 S C 2.257 176.820 174.600 -0.062 0.000 0.995 233 S CA 1.198 59.420 58.200 0.037 0.000 0.934 233 S CB 0.108 63.366 63.200 0.096 0.000 0.771 233 S HN 0.897 nan 8.310 nan 0.000 0.522 234 T N -0.874 113.587 114.554 -0.156 0.000 3.129 234 T HA 0.340 4.690 4.350 -0.000 0.000 0.267 234 T C 0.176 174.833 174.700 -0.073 0.000 1.018 234 T CA -0.387 61.599 62.100 -0.190 0.000 0.903 234 T CB 0.232 68.872 68.868 -0.379 0.000 1.067 234 T HN 0.177 nan 8.240 nan 0.000 0.549 242 H N -2.025 117.040 119.070 -0.009 0.000 3.170 242 H HA 0.195 4.750 4.556 -0.001 0.000 0.215 242 H C -1.950 173.378 175.328 -0.000 0.000 1.055 242 H CA -0.108 55.937 56.048 -0.005 0.000 0.998 242 H CB -0.587 29.172 29.762 -0.005 0.000 1.059 242 H HN 0.290 nan 8.280 nan 0.000 0.700 243 P HA 0.234 nan 4.420 nan 0.000 0.276 243 P C -0.175 177.133 177.300 0.013 0.000 1.243 243 P CA 0.217 63.298 63.100 -0.031 0.000 0.768 243 P CB 1.789 33.469 31.700 -0.033 0.000 0.856 244 I N 2.904 123.474 120.570 0.000 0.000 2.287 244 I HA 0.115 4.285 4.170 -0.000 0.000 0.290 244 I C 0.575 176.697 176.117 0.008 0.000 1.069 244 I CA -0.214 61.097 61.300 0.018 0.000 1.237 244 I CB 0.716 38.728 38.000 0.020 0.000 1.418 244 I HN 0.241 nan 8.210 nan 0.000 0.481 245 T N 6.161 120.724 114.554 0.014 0.000 2.889 245 T HA 0.158 4.508 4.350 -0.000 0.000 0.291 245 T C 0.771 175.475 174.700 0.007 0.000 0.995 245 T CA -0.380 61.725 62.100 0.007 0.000 1.092 245 T CB 2.223 71.097 68.868 0.010 0.000 0.954 245 T HN 0.367 nan 8.240 nan 0.000 0.506 246 L N 2.844 124.066 121.223 -0.001 0.000 2.168 246 L HA 0.459 4.798 4.340 -0.000 0.000 0.203 246 L C 0.482 177.349 176.870 -0.005 0.000 1.078 246 L CA 1.287 56.124 54.840 -0.005 0.000 0.780 246 L CB -0.160 41.892 42.059 -0.011 0.000 0.939 246 L HN 0.831 nan 8.230 nan 0.000 0.451 247 M N -3.050 116.548 119.600 -0.003 0.000 2.853 247 M HA 0.330 4.810 4.480 -0.000 0.000 0.273 247 M C -1.741 174.558 176.300 -0.001 0.000 1.128 247 M CA -0.845 54.454 55.300 -0.002 0.000 0.814 247 M CB 1.724 34.320 32.600 -0.006 0.000 1.667 247 M HN -0.359 nan 8.290 nan 0.000 0.519 248 V N 1.860 121.775 119.914 0.000 0.000 2.398 248 V HA 0.864 4.984 4.120 -0.000 0.000 0.286 248 V C 0.286 176.379 176.094 -0.000 0.000 1.026 248 V CA 0.414 62.714 62.300 0.001 0.000 0.868 248 V CB 1.326 33.151 31.823 0.004 0.000 0.982 248 V HN 1.025 nan 8.190 nan 0.000 0.443 249 G N 4.730 113.529 108.800 -0.001 0.000 2.543 249 G HA2 0.443 4.403 3.960 -0.000 0.000 0.290 249 G HA3 0.443 4.403 3.960 -0.000 0.000 0.290 249 G C -0.193 174.707 174.900 -0.001 0.000 1.310 249 G CA -0.555 44.544 45.100 -0.002 0.000 1.025 249 G HN 0.777 nan 8.290 nan 0.000 0.502 250 E N 0.000 120.199 120.200 -0.001 0.000 2.725 250 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 250 E CA 0.000 56.400 56.400 -0.000 0.000 0.976 250 E CB 0.000 29.700 29.700 -0.001 0.000 0.812 250 E HN 0.000 nan 8.360 nan 0.000 0.440