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 2aux_1_A DATA FIRST_RESID 3 DATA SEQUENCE DSVDYRKKGY VTPVKNQGQc GSCWAFSSVG ALEGQLKKKT GKLLNLSPQN DATA SEQUENCE LVDcVSENDG cGGGYMTNAF QYVQKNRGID SEDAYPYVGQ EEScMYNPTG DATA SEQUENCE KAAKCRGYRE IPEGNEKALK RAVARVGPVS VAIDASLTSF QFYSKGVYYD DATA SEQUENCE EScNSDNLNH AVLAVGYGIQ KGNKHWIIKN SWGENWGNKG YILMARNKNN DATA SEQUENCE AcGIANLASF PKM 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 3 D HA 0.000 nan 4.640 nan 0.000 0.175 3 D C 0.000 176.327 176.300 0.046 0.000 2.045 3 D CA 0.000 54.012 54.000 0.021 0.000 0.868 3 D CB 0.000 40.844 40.800 0.073 0.000 0.688 4 S N 0.878 116.496 115.700 -0.137 0.000 2.547 4 S HA 0.723 5.193 4.470 -0.000 0.000 0.270 4 S C -1.645 172.597 174.600 -0.596 0.000 1.150 4 S CA -0.767 57.171 58.200 -0.435 0.000 0.850 4 S CB 2.257 65.297 63.200 -0.267 0.000 1.118 4 S HN 0.497 nan 8.310 nan 0.000 0.461 5 V N 0.842 120.205 119.914 -0.918 0.000 2.925 5 V HA 0.777 4.897 4.120 -0.000 0.000 0.311 5 V C -2.004 173.736 176.094 -0.590 0.000 1.104 5 V CA -0.429 61.440 62.300 -0.718 0.000 0.954 5 V CB 2.158 33.500 31.823 -0.802 0.000 1.022 5 V HN 1.106 nan 8.190 nan 0.000 0.427 6 D N 3.831 123.922 120.400 -0.515 0.000 2.330 6 D HA 0.286 4.926 4.640 -0.000 0.000 0.249 6 D C -0.039 176.061 176.300 -0.334 0.000 1.306 6 D CA -0.210 53.595 54.000 -0.325 0.000 0.956 6 D CB 0.983 41.662 40.800 -0.201 0.000 1.261 6 D HN 0.517 nan 8.370 nan 0.000 0.544 7 Y N 1.767 121.994 120.300 -0.122 0.000 2.483 7 Y HA -0.056 4.494 4.550 -0.000 0.000 0.291 7 Y C 2.288 178.158 175.900 -0.051 0.000 1.143 7 Y CA 0.906 58.912 58.100 -0.157 0.000 1.289 7 Y CB -0.001 38.406 38.460 -0.089 0.000 0.983 7 Y HN 0.289 nan 8.280 nan 0.000 0.556 8 R N 0.139 120.690 120.500 0.085 0.000 2.096 8 R HA -0.144 4.196 4.340 -0.000 0.000 0.235 8 R C 1.905 178.222 176.300 0.028 0.000 1.127 8 R CA 1.343 57.479 56.100 0.060 0.000 0.968 8 R CB -0.192 30.084 30.300 -0.040 0.000 0.861 8 R HN 0.302 nan 8.270 nan 0.000 0.440 9 K N 0.441 120.823 120.400 -0.030 0.000 2.365 9 K HA -0.069 4.251 4.320 -0.000 0.000 0.199 9 K C 1.255 177.847 176.600 -0.012 0.000 1.045 9 K CA 0.892 57.155 56.287 -0.039 0.000 0.962 9 K CB 0.218 32.666 32.500 -0.087 0.000 0.759 9 K HN 0.132 nan 8.250 nan 0.000 0.469 10 K N -0.555 119.849 120.400 0.007 0.000 2.358 10 K HA 0.109 4.429 4.320 -0.000 0.000 0.197 10 K C 0.536 177.280 176.600 0.239 0.000 1.025 10 K CA 0.383 56.705 56.287 0.058 0.000 1.104 10 K CB 1.166 33.599 32.500 -0.112 0.000 0.855 10 K HN 0.196 nan 8.250 nan 0.000 0.531 11 G N 1.366 110.296 108.800 0.217 0.000 2.198 11 G HA2 -0.296 3.664 3.960 -0.000 0.000 0.257 11 G HA3 -0.296 3.664 3.960 -0.000 0.000 0.257 11 G C 0.187 175.289 174.900 0.337 0.000 1.042 11 G CA 0.019 45.257 45.100 0.230 0.000 0.791 11 G HN 0.506 nan 8.290 nan 0.000 0.502 12 Y N -1.093 119.267 120.300 0.099 0.000 2.457 12 Y HA 0.374 4.924 4.550 -0.000 0.000 0.263 12 Y C 1.138 177.076 175.900 0.063 0.000 1.164 12 Y CA -0.075 58.062 58.100 0.063 0.000 1.274 12 Y CB 0.945 39.426 38.460 0.035 0.000 1.097 12 Y HN 0.217 nan 8.280 nan 0.000 0.523 13 V N 0.747 120.807 119.914 0.243 0.000 2.487 13 V HA 0.214 4.334 4.120 -0.000 0.000 0.298 13 V C 0.251 176.434 176.094 0.149 0.000 1.028 13 V CA -1.104 61.311 62.300 0.192 0.000 0.860 13 V CB 1.472 33.439 31.823 0.239 0.000 0.991 13 V HN 0.164 nan 8.190 nan 0.000 0.427 14 T N 3.392 118.016 114.554 0.117 0.000 2.754 14 T HA 0.505 4.855 4.350 -0.000 0.000 0.286 14 T C -2.435 172.331 174.700 0.109 0.000 0.997 14 T CA -1.583 60.573 62.100 0.094 0.000 0.982 14 T CB 0.971 69.879 68.868 0.066 0.000 1.027 14 T HN 0.450 nan 8.240 nan 0.000 0.529 15 P HA 0.228 nan 4.420 nan 0.000 0.270 15 P C -0.504 176.836 177.300 0.067 0.000 1.223 15 P CA -0.599 62.558 63.100 0.095 0.000 0.785 15 P CB 0.233 31.977 31.700 0.073 0.000 0.923 16 V N 3.122 123.071 119.914 0.057 0.000 2.585 16 V HA 0.027 4.147 4.120 -0.000 0.000 0.296 16 V C 0.867 176.930 176.094 -0.052 0.000 1.035 16 V CA 0.479 62.760 62.300 -0.031 0.000 1.084 16 V CB -0.197 31.604 31.823 -0.037 0.000 0.953 16 V HN 0.454 nan 8.190 nan 0.000 0.483 17 K N 3.316 123.636 120.400 -0.133 0.000 2.210 17 K HA 0.450 4.770 4.320 -0.000 0.000 0.236 17 K C -0.308 176.091 176.600 -0.334 0.000 1.016 17 K CA -0.859 55.312 56.287 -0.194 0.000 0.913 17 K CB 0.919 33.312 32.500 -0.178 0.000 1.141 17 K HN 0.580 nan 8.250 nan 0.000 0.462 18 N N 1.312 119.806 118.700 -0.344 0.000 2.461 18 N HA 0.084 4.824 4.740 -0.000 0.000 0.284 18 N C 0.147 175.444 175.510 -0.355 0.000 1.049 18 N CA -0.030 52.858 53.050 -0.270 0.000 0.889 18 N CB 1.318 39.765 38.487 -0.068 0.000 1.365 18 N HN 0.373 nan 8.380 nan 0.000 0.499 19 Q N 1.816 121.360 119.800 -0.426 0.000 2.297 19 Q HA 0.020 4.360 4.340 -0.000 0.000 0.208 19 Q C 1.121 177.239 176.000 0.197 0.000 0.981 19 Q CA 1.072 56.765 55.803 -0.184 0.000 0.876 19 Q CB -0.091 28.628 28.738 -0.031 0.000 0.921 19 Q HN 0.920 nan 8.270 nan 0.000 0.446 20 G N 0.979 109.838 108.800 0.100 0.000 2.562 20 G HA2 -0.329 3.631 3.960 -0.000 0.000 0.250 20 G HA3 -0.329 3.631 3.960 -0.000 0.000 0.250 20 G C -0.637 174.294 174.900 0.053 0.000 1.269 20 G CA -0.168 44.997 45.100 0.109 0.000 0.919 20 G HN 0.289 nan 8.290 nan 0.000 0.574 21 Q N -0.307 119.516 119.800 0.039 0.000 3.091 21 Q HA 0.551 4.891 4.340 -0.000 0.000 0.301 21 Q C -0.030 175.989 176.000 0.032 0.000 1.337 21 Q CA 0.403 56.210 55.803 0.007 0.000 1.083 21 Q CB 0.636 29.367 28.738 -0.011 0.000 1.477 21 Q HN 0.998 nan 8.270 nan 0.000 0.537 22 c N -0.362 118.282 118.600 0.074 0.000 2.811 22 c HA 0.693 5.263 4.570 -0.000 0.000 0.352 22 c C 0.851 175.021 174.090 0.132 0.000 1.098 22 c CA -0.672 55.722 56.329 0.108 0.000 1.295 22 c CB 0.999 43.608 42.510 0.164 0.000 1.758 22 c HN 0.737 nan 8.230 nan 0.000 0.488 23 G N 3.830 112.703 108.800 0.120 0.000 3.401 23 G HA2 0.296 4.256 3.960 -0.000 0.000 0.251 23 G HA3 0.296 4.256 3.960 -0.000 0.000 0.251 23 G C 0.765 175.778 174.900 0.188 0.000 0.960 23 G CA 0.440 45.630 45.100 0.150 0.000 1.900 23 G HN 1.279 nan 8.290 nan 0.000 0.645 24 S N -0.894 114.891 115.700 0.142 0.000 2.618 24 S HA -0.009 4.461 4.470 -0.000 0.000 0.242 24 S C 2.167 176.656 174.600 -0.184 0.000 0.972 24 S CA 0.047 58.190 58.200 -0.094 0.000 1.004 24 S CB -0.967 62.222 63.200 -0.019 0.000 0.778 24 S HN 0.702 nan 8.310 nan 0.000 0.459 25 C N 1.267 120.582 119.300 0.024 0.000 2.363 25 C HA -0.165 4.295 4.460 -0.000 0.000 0.274 25 C C 2.729 177.622 174.990 -0.162 0.000 1.183 25 C CA 1.002 60.000 59.018 -0.034 0.000 1.771 25 C CB -2.122 25.615 27.740 -0.006 0.000 2.059 25 C HN 0.906 nan 8.230 nan 0.000 0.455 26 W N 2.744 123.974 121.300 -0.116 0.000 2.350 26 W HA -0.004 4.655 4.660 -0.000 0.000 0.289 26 W C 2.222 178.632 176.519 -0.182 0.000 1.215 26 W CA 1.429 58.663 57.345 -0.184 0.000 1.236 26 W CB -1.495 27.826 29.460 -0.231 0.000 1.130 26 W HN 0.520 nan 8.180 nan 0.000 0.541 27 A N 1.058 123.060 122.820 -1.365 0.000 1.873 27 A HA -0.082 4.238 4.320 -0.000 0.000 0.215 27 A C 1.903 179.060 177.584 -0.712 0.000 1.186 27 A CA 1.552 52.814 52.037 -1.291 0.000 0.616 27 A CB -1.424 16.617 19.000 -1.598 0.000 0.823 27 A HN 0.213 nan 8.150 nan 0.000 0.442 28 F N 0.128 119.777 119.950 -0.501 0.000 2.134 28 F HA -0.138 4.389 4.527 -0.000 0.000 0.299 28 F C 2.988 178.640 175.800 -0.246 0.000 1.097 28 F CA 1.557 59.348 58.000 -0.348 0.000 1.264 28 F CB -0.499 38.291 39.000 -0.350 0.000 1.001 28 F HN 0.262 nan 8.300 nan 0.000 0.479 29 S N -0.394 115.259 115.700 -0.077 0.000 2.353 29 S HA -0.219 4.251 4.470 -0.000 0.000 0.222 29 S C 2.368 176.966 174.600 -0.004 0.000 1.035 29 S CA 2.000 60.162 58.200 -0.062 0.000 1.025 29 S CB -0.612 62.531 63.200 -0.095 0.000 0.902 29 S HN 0.330 nan 8.310 nan 0.000 0.440 30 S N 0.644 116.306 115.700 -0.063 0.000 2.359 30 S HA -0.090 4.380 4.470 -0.000 0.000 0.224 30 S C 1.924 176.597 174.600 0.122 0.000 1.035 30 S CA 1.435 59.633 58.200 -0.004 0.000 1.018 30 S CB -0.690 62.370 63.200 -0.234 0.000 0.876 30 S HN 0.412 nan 8.310 nan 0.000 0.448 31 V N 1.709 121.601 119.914 -0.037 0.000 2.343 31 V HA -0.165 3.955 4.120 -0.000 0.000 0.247 31 V C 2.620 178.729 176.094 0.024 0.000 1.051 31 V CA 1.967 64.246 62.300 -0.036 0.000 1.036 31 V CB -1.474 30.244 31.823 -0.175 0.000 0.654 31 V HN 0.607 nan 8.190 nan 0.000 0.451 32 G N -0.630 108.189 108.800 0.032 0.000 2.442 32 G HA2 -0.229 3.731 3.960 -0.000 0.000 0.219 32 G HA3 -0.229 3.731 3.960 -0.000 0.000 0.219 32 G C 1.753 176.701 174.900 0.080 0.000 1.141 32 G CA 1.095 46.228 45.100 0.055 0.000 0.763 32 G HN 0.618 nan 8.290 nan 0.000 0.554 33 A N 0.570 123.467 122.820 0.128 0.000 1.873 33 A HA 0.136 4.456 4.320 -0.000 0.000 0.215 33 A C 2.435 180.066 177.584 0.079 0.000 1.186 33 A CA 1.227 53.347 52.037 0.139 0.000 0.616 33 A CB -0.419 18.744 19.000 0.271 0.000 0.823 33 A HN 0.341 nan 8.150 nan 0.000 0.442 34 L N -0.575 120.714 121.223 0.110 0.000 2.083 34 L HA -0.212 4.128 4.340 -0.000 0.000 0.209 34 L C 2.554 179.428 176.870 0.008 0.000 1.083 34 L CA 1.595 56.467 54.840 0.054 0.000 0.752 34 L CB -0.617 41.502 42.059 0.099 0.000 0.899 34 L HN 0.475 nan 8.230 nan 0.000 0.433 35 E N 0.041 120.250 120.200 0.014 0.000 2.077 35 E HA -0.175 4.175 4.350 -0.000 0.000 0.193 35 E C 2.259 178.826 176.600 -0.055 0.000 0.989 35 E CA 1.055 57.447 56.400 -0.012 0.000 0.800 35 E CB -0.326 29.381 29.700 0.010 0.000 0.746 35 E HN 0.569 nan 8.360 nan 0.000 0.452 36 G N 1.089 109.866 108.800 -0.038 0.000 2.418 36 G HA2 -0.266 3.694 3.960 -0.000 0.000 0.217 36 G HA3 -0.266 3.694 3.960 -0.000 0.000 0.217 36 G C 1.540 176.321 174.900 -0.198 0.000 1.158 36 G CA 0.409 45.457 45.100 -0.087 0.000 0.771 36 G HN 0.085 nan 8.290 nan 0.000 0.545 37 Q N -0.299 119.430 119.800 -0.118 0.000 2.119 37 Q HA 0.019 4.359 4.340 -0.000 0.000 0.201 37 Q C 2.553 178.469 176.000 -0.140 0.000 0.972 37 Q CA 0.584 56.317 55.803 -0.117 0.000 0.847 37 Q CB -0.553 28.148 28.738 -0.061 0.000 0.903 37 Q HN 0.465 nan 8.270 nan 0.000 0.433 38 L N 1.396 122.547 121.223 -0.120 0.000 2.083 38 L HA -0.181 4.159 4.340 -0.000 0.000 0.209 38 L C 2.269 179.043 176.870 -0.160 0.000 1.083 38 L CA 1.864 56.641 54.840 -0.105 0.000 0.752 38 L CB -0.456 41.563 42.059 -0.068 0.000 0.899 38 L HN 0.016 nan 8.230 nan 0.000 0.433 39 K N 0.136 120.381 120.400 -0.258 0.000 2.025 39 K HA -0.216 4.104 4.320 -0.000 0.000 0.207 39 K C 2.257 178.586 176.600 -0.452 0.000 1.049 39 K CA 1.927 57.998 56.287 -0.360 0.000 0.933 39 K CB -0.363 31.829 32.500 -0.514 0.000 0.714 39 K HN 0.301 nan 8.250 nan 0.000 0.438 40 K N 0.514 120.555 120.400 -0.598 0.000 2.057 40 K HA -0.182 4.138 4.320 -0.000 0.000 0.207 40 K C 2.154 178.667 176.600 -0.145 0.000 1.049 40 K CA 1.728 57.793 56.287 -0.370 0.000 0.931 40 K CB -0.131 32.249 32.500 -0.200 0.000 0.714 40 K HN 0.156 nan 8.250 nan 0.000 0.440 41 K N -0.381 119.942 120.400 -0.128 0.000 2.116 41 K HA -0.077 4.243 4.320 -0.000 0.000 0.203 41 K C 1.604 178.170 176.600 -0.056 0.000 1.052 41 K CA 1.747 57.993 56.287 -0.068 0.000 0.952 41 K CB 0.157 32.623 32.500 -0.056 0.000 0.729 41 K HN 0.346 nan 8.250 nan 0.000 0.446 42 T N -5.061 109.449 114.554 -0.073 0.000 2.959 42 T HA 0.264 4.614 4.350 -0.000 0.000 0.254 42 T C 1.188 175.859 174.700 -0.048 0.000 1.003 42 T CA 0.532 62.603 62.100 -0.050 0.000 0.950 42 T CB 0.923 69.765 68.868 -0.042 0.000 1.090 42 T HN 0.316 nan 8.240 nan 0.000 0.503 43 G N 2.370 111.125 108.800 -0.075 0.000 2.175 43 G HA2 -0.231 3.729 3.960 -0.000 0.000 0.244 43 G HA3 -0.231 3.729 3.960 -0.000 0.000 0.244 43 G C -0.074 174.797 174.900 -0.048 0.000 0.982 43 G CA 0.225 45.292 45.100 -0.055 0.000 0.641 43 G HN 0.991 nan 8.290 nan 0.000 0.527 44 K N -0.184 120.183 120.400 -0.056 0.000 2.185 44 K HA 0.798 5.118 4.320 -0.000 0.000 0.269 44 K C -0.726 175.844 176.600 -0.049 0.000 0.987 44 K CA -1.194 55.070 56.287 -0.038 0.000 0.865 44 K CB 2.491 34.977 32.500 -0.024 0.000 1.090 44 K HN 0.311 nan 8.250 nan 0.000 0.450 45 L N 5.441 126.649 121.223 -0.026 0.000 2.294 45 L HA 0.445 4.785 4.340 -0.000 0.000 0.283 45 L C -1.645 175.226 176.870 0.002 0.000 1.015 45 L CA -0.543 54.287 54.840 -0.016 0.000 0.831 45 L CB 0.964 43.029 42.059 0.011 0.000 1.217 45 L HN 0.817 nan 8.230 nan 0.000 0.420 46 L N 2.067 123.290 121.223 0.001 0.000 2.540 46 L HA 0.666 5.006 4.340 -0.000 0.000 0.256 46 L C -0.977 175.901 176.870 0.012 0.000 1.001 46 L CA -0.892 53.954 54.840 0.011 0.000 0.843 46 L CB 1.475 43.539 42.059 0.008 0.000 1.436 46 L HN 0.304 nan 8.230 nan 0.000 0.410 47 N N 1.910 120.621 118.700 0.019 0.000 2.475 47 N HA 0.452 5.192 4.740 -0.000 0.000 0.267 47 N C -0.613 174.899 175.510 0.003 0.000 1.169 47 N CA -0.026 53.034 53.050 0.015 0.000 0.947 47 N CB 1.073 39.576 38.487 0.026 0.000 1.061 47 N HN 0.612 nan 8.380 nan 0.000 0.466 48 L N 0.246 121.460 121.223 -0.016 0.000 2.431 48 L HA 0.285 4.625 4.340 -0.000 0.000 0.260 48 L C 1.039 177.866 176.870 -0.072 0.000 1.098 48 L CA -0.713 54.111 54.840 -0.027 0.000 0.800 48 L CB 0.997 43.041 42.059 -0.024 0.000 1.210 48 L HN 0.419 nan 8.230 nan 0.000 0.465 49 S N 1.866 117.518 115.700 -0.080 0.000 2.400 49 S HA 0.259 4.729 4.470 -0.000 0.000 0.295 49 S C -1.522 172.901 174.600 -0.296 0.000 1.113 49 S CA -1.489 56.623 58.200 -0.147 0.000 1.064 49 S CB 0.677 63.816 63.200 -0.102 0.000 0.990 49 S HN 0.348 nan 8.310 nan 0.000 0.502 50 P HA -0.070 nan 4.420 nan 0.000 0.222 50 P C 1.189 178.202 177.300 -0.479 0.000 1.153 50 P CA 0.580 63.272 63.100 -0.679 0.000 0.798 50 P CB 0.279 31.122 31.700 -1.429 0.000 0.796 51 Q N 1.043 120.669 119.800 -0.289 0.000 2.124 51 Q HA -0.143 4.197 4.340 -0.000 0.000 0.202 51 Q C 2.207 177.830 176.000 -0.628 0.000 0.977 51 Q CA 1.747 57.387 55.803 -0.271 0.000 0.850 51 Q CB -1.166 27.507 28.738 -0.108 0.000 0.901 51 Q HN 0.247 nan 8.270 nan 0.000 0.429 52 N N -1.147 116.973 118.700 -0.966 0.000 2.104 52 N HA -0.168 4.572 4.740 -0.000 0.000 0.190 52 N C 1.541 176.838 175.510 -0.355 0.000 1.024 52 N CA 1.161 53.629 53.050 -0.970 0.000 0.853 52 N CB -0.034 38.135 38.487 -0.529 0.000 1.008 52 N HN 0.276 nan 8.380 nan 0.000 0.424 53 L N 0.119 121.178 121.223 -0.273 0.000 2.044 53 L HA -0.098 4.242 4.340 -0.000 0.000 0.205 53 L C 2.411 179.259 176.870 -0.036 0.000 1.075 53 L CA 0.600 55.364 54.840 -0.125 0.000 0.747 53 L CB -0.599 41.365 42.059 -0.157 0.000 0.903 53 L HN 0.061 nan 8.230 nan 0.000 0.435 54 V N 0.333 120.153 119.914 -0.157 0.000 2.252 54 V HA -0.327 3.793 4.120 -0.000 0.000 0.249 54 V C 2.140 178.247 176.094 0.022 0.000 1.056 54 V CA 2.183 64.486 62.300 0.005 0.000 1.022 54 V CB -0.539 31.243 31.823 -0.069 0.000 0.641 54 V HN 0.444 nan 8.190 nan 0.000 0.445 55 D N -1.002 119.367 120.400 -0.052 0.000 2.178 55 D HA -0.112 4.528 4.640 -0.000 0.000 0.202 55 D C 1.965 178.243 176.300 -0.036 0.000 0.974 55 D CA 1.602 55.601 54.000 -0.002 0.000 0.841 55 D CB -0.231 40.626 40.800 0.095 0.000 0.953 55 D HN 0.514 nan 8.370 nan 0.000 0.478 56 c N -0.228 118.287 118.600 -0.142 0.000 2.609 56 c HA 0.174 4.744 4.570 -0.000 0.000 0.305 56 c C 1.101 174.864 174.090 -0.545 0.000 1.319 56 c CA -0.459 55.682 56.329 -0.313 0.000 1.793 56 c CB 0.125 42.405 42.510 -0.384 0.000 2.260 56 c HN -0.007 nan 8.230 nan 0.000 0.535 57 V N 3.208 122.820 119.914 -0.504 0.000 2.399 57 V HA -0.008 4.112 4.120 -0.000 0.000 0.245 57 V C 1.328 177.281 176.094 -0.235 0.000 1.089 57 V CA 0.778 62.833 62.300 -0.409 0.000 1.196 57 V CB -0.518 31.184 31.823 -0.202 0.000 1.221 57 V HN 0.550 nan 8.190 nan 0.000 0.482 58 S N 3.127 118.712 115.700 -0.192 0.000 2.383 58 S HA -0.159 4.311 4.470 -0.000 0.000 0.229 58 S C 1.854 176.389 174.600 -0.109 0.000 1.030 58 S CA 1.210 59.344 58.200 -0.111 0.000 1.002 58 S CB -0.120 63.042 63.200 -0.063 0.000 0.829 58 S HN 0.809 nan 8.310 nan 0.000 0.467 59 E N 1.304 121.432 120.200 -0.121 0.000 2.409 59 E HA 0.090 4.440 4.350 -0.000 0.000 0.198 59 E C 0.278 176.774 176.600 -0.174 0.000 1.024 59 E CA 0.351 56.680 56.400 -0.118 0.000 0.861 59 E CB -0.214 29.427 29.700 -0.099 0.000 0.788 59 E HN 0.436 nan 8.360 nan 0.000 0.521 60 N N 0.710 119.246 118.700 -0.272 0.000 2.530 60 N HA 0.112 4.852 4.740 -0.000 0.000 0.283 60 N C -0.037 175.325 175.510 -0.247 0.000 1.238 60 N CA -0.365 52.437 53.050 -0.414 0.000 0.971 60 N CB 0.727 38.654 38.487 -0.934 0.000 1.195 60 N HN -0.161 nan 8.380 nan 0.000 0.583 61 D N 0.140 120.400 120.400 -0.234 0.000 2.738 61 D HA 0.215 4.855 4.640 -0.000 0.000 0.246 61 D C 1.272 177.594 176.300 0.035 0.000 1.270 61 D CA -0.153 53.797 54.000 -0.082 0.000 0.833 61 D CB -0.122 40.634 40.800 -0.075 0.000 1.040 61 D HN 0.712 nan 8.370 nan 0.000 0.487 62 G N 1.264 110.139 108.800 0.124 0.000 2.699 62 G HA2 -0.447 3.513 3.960 -0.000 0.000 0.347 62 G HA3 -0.447 3.513 3.960 -0.000 0.000 0.347 62 G C 1.405 176.490 174.900 0.309 0.000 1.225 62 G CA 0.772 46.029 45.100 0.262 0.000 0.973 62 G HN 0.473 nan 8.290 nan 0.000 0.551 63 c N 1.921 120.621 118.600 0.168 0.000 2.539 63 c HA 0.426 4.996 4.570 -0.000 0.000 0.271 63 c C 2.584 176.751 174.090 0.128 0.000 1.412 63 c CA 0.864 57.280 56.329 0.145 0.000 1.729 63 c CB -1.137 41.423 42.510 0.083 0.000 1.739 63 c HN 1.000 nan 8.230 nan 0.000 0.570 64 G N -0.459 108.406 108.800 0.109 0.000 3.233 64 G HA2 0.497 4.457 3.960 -0.000 0.000 0.234 64 G HA3 0.497 4.457 3.960 -0.000 0.000 0.234 64 G C 0.550 175.473 174.900 0.039 0.000 1.137 64 G CA 0.768 45.903 45.100 0.058 0.000 0.763 64 G HN 0.802 nan 8.290 nan 0.000 0.549 65 G N -2.156 106.705 108.800 0.101 0.000 2.406 65 G HA2 0.529 4.489 3.960 -0.000 0.000 0.680 65 G HA3 0.529 4.489 3.960 -0.000 0.000 0.680 65 G C -0.222 174.445 174.900 -0.388 0.000 1.338 65 G CA -0.273 44.813 45.100 -0.022 0.000 0.941 65 G HN 1.528 nan 8.290 nan 0.000 0.633 66 G N -1.419 106.888 108.800 -0.822 0.000 2.342 66 G HA2 0.686 4.646 3.960 -0.000 0.000 0.297 66 G HA3 0.686 4.646 3.960 -0.000 0.000 0.297 66 G C -2.094 171.997 174.900 -1.349 0.000 1.313 66 G CA -0.529 43.690 45.100 -1.469 0.000 0.830 66 G HN 1.215 nan 8.290 nan 0.000 0.506 67 Y N -0.217 119.643 120.300 -0.734 0.000 2.409 67 Y HA 0.506 5.056 4.550 -0.000 0.000 0.343 67 Y C 1.473 177.155 175.900 -0.363 0.000 0.973 67 Y CA -0.833 57.029 58.100 -0.397 0.000 1.064 67 Y CB 2.290 40.555 38.460 -0.325 0.000 1.207 67 Y HN 0.433 nan 8.280 nan 0.000 0.452 68 M N 0.332 119.856 119.600 -0.128 0.000 2.159 68 M HA -0.161 4.319 4.480 -0.000 0.000 0.263 68 M C 2.155 178.047 176.300 -0.681 0.000 1.063 68 M CA 2.230 57.298 55.300 -0.386 0.000 1.110 68 M CB -0.754 31.646 32.600 -0.334 0.000 1.374 68 M HN 0.874 nan 8.290 nan 0.000 0.411 69 T N -1.365 112.929 114.554 -0.432 0.000 2.684 69 T HA -0.166 4.184 4.350 -0.000 0.000 0.267 69 T C 1.843 176.245 174.700 -0.497 0.000 1.036 69 T CA 1.712 63.439 62.100 -0.623 0.000 1.148 69 T CB -0.738 67.813 68.868 -0.528 0.000 0.863 69 T HN 0.296 nan 8.240 nan 0.000 0.436 70 N N 2.274 120.796 118.700 -0.297 0.000 2.149 70 N HA -0.017 4.723 4.740 -0.000 0.000 0.188 70 N C 2.263 177.700 175.510 -0.123 0.000 1.019 70 N CA 1.551 54.490 53.050 -0.185 0.000 0.857 70 N CB -0.766 37.607 38.487 -0.189 0.000 0.997 70 N HN 0.661 nan 8.380 nan 0.000 0.426 71 A N 0.819 123.523 122.820 -0.193 0.000 1.877 71 A HA -0.091 4.229 4.320 -0.000 0.000 0.216 71 A C 1.893 179.504 177.584 0.045 0.000 1.186 71 A CA 1.024 53.037 52.037 -0.039 0.000 0.620 71 A CB -0.821 18.145 19.000 -0.057 0.000 0.822 71 A HN 0.137 nan 8.150 nan 0.000 0.443 72 F N 0.076 120.018 119.950 -0.014 0.000 2.171 72 F HA -0.155 4.372 4.527 0.000 0.000 0.300 72 F C 2.553 178.383 175.800 0.050 0.000 1.090 72 F CA 1.238 59.235 58.000 -0.005 0.000 1.293 72 F CB -0.983 37.964 39.000 -0.088 0.000 1.013 72 F HN 0.380 nan 8.300 nan 0.000 0.486 73 Q N -0.991 118.923 119.800 0.190 0.000 2.079 73 Q HA -0.249 4.091 4.340 -0.000 0.000 0.200 73 Q C 2.282 178.379 176.000 0.161 0.000 0.974 73 Q CA 1.581 57.500 55.803 0.193 0.000 0.840 73 Q CB -0.468 28.354 28.738 0.140 0.000 0.898 73 Q HN 0.481 nan 8.270 nan 0.000 0.430 74 Y N 0.419 120.754 120.300 0.058 0.000 2.114 74 Y HA -0.241 4.309 4.550 0.000 0.000 0.284 74 Y C 1.962 177.906 175.900 0.074 0.000 1.143 74 Y CA 1.649 59.780 58.100 0.052 0.000 1.135 74 Y CB -0.540 37.943 38.460 0.037 0.000 0.980 74 Y HN -0.069 nan 8.280 nan 0.000 0.499 75 V N 1.415 121.295 119.914 -0.056 0.000 2.392 75 V HA -0.375 3.745 4.120 -0.000 0.000 0.249 75 V C 2.479 178.501 176.094 -0.121 0.000 1.059 75 V CA 2.378 64.598 62.300 -0.132 0.000 1.051 75 V CB -0.978 30.900 31.823 0.092 0.000 0.658 75 V HN 0.607 nan 8.190 nan 0.000 0.455 76 Q N 0.630 120.416 119.800 -0.022 0.000 2.016 76 Q HA -0.258 4.082 4.340 -0.000 0.000 0.200 76 Q C 2.394 178.361 176.000 -0.054 0.000 0.978 76 Q CA 2.079 57.877 55.803 -0.010 0.000 0.833 76 Q CB -0.245 28.524 28.738 0.053 0.000 0.895 76 Q HN 0.616 nan 8.270 nan 0.000 0.427 77 K N -0.001 120.361 120.400 -0.063 0.000 2.211 77 K HA -0.161 4.159 4.320 -0.000 0.000 0.203 77 K C 1.434 177.956 176.600 -0.131 0.000 1.050 77 K CA 1.449 57.697 56.287 -0.064 0.000 0.945 77 K CB -0.017 32.474 32.500 -0.014 0.000 0.732 77 K HN 0.184 nan 8.250 nan 0.000 0.451 78 N N -0.218 118.312 118.700 -0.284 0.000 2.398 78 N HA -0.070 4.670 4.740 -0.000 0.000 0.188 78 N C 0.308 175.715 175.510 -0.171 0.000 1.122 78 N CA 1.087 53.937 53.050 -0.333 0.000 0.866 78 N CB 0.302 38.278 38.487 -0.852 0.000 0.970 78 N HN 0.279 nan 8.380 nan 0.000 0.462 79 R N -1.569 118.861 120.500 -0.118 0.000 3.936 79 R HA -0.020 4.320 4.340 -0.000 0.000 0.366 79 R C 0.894 177.173 176.300 -0.035 0.000 1.158 79 R CA 1.643 57.712 56.100 -0.052 0.000 0.969 79 R CB -2.765 27.521 30.300 -0.023 0.000 1.504 79 R HN 0.967 nan 8.270 nan 0.000 0.538 80 G N -2.132 106.628 108.800 -0.068 0.000 2.369 80 G HA2 0.509 4.469 3.960 -0.000 0.000 0.307 80 G HA3 0.509 4.469 3.960 -0.000 0.000 0.307 80 G C -0.911 173.985 174.900 -0.007 0.000 1.327 80 G CA -0.119 44.968 45.100 -0.021 0.000 0.963 80 G HN 1.631 nan 8.290 nan 0.000 0.590 81 I N 0.087 120.681 120.570 0.039 0.000 2.686 81 I HA 0.511 4.681 4.170 -0.000 0.000 0.295 81 I C -0.912 175.251 176.117 0.077 0.000 1.114 81 I CA -1.025 60.320 61.300 0.075 0.000 1.038 81 I CB 1.918 39.959 38.000 0.068 0.000 1.238 81 I HN 0.570 nan 8.210 nan 0.000 0.420 82 D N 3.938 124.405 120.400 0.112 0.000 2.414 82 D HA 0.264 4.904 4.640 -0.000 0.000 0.251 82 D C -0.087 176.258 176.300 0.074 0.000 1.252 82 D CA 0.005 54.075 54.000 0.116 0.000 0.999 82 D CB 1.116 42.047 40.800 0.219 0.000 1.093 82 D HN 0.575 nan 8.370 nan 0.000 0.515 83 S N -0.832 114.912 115.700 0.072 0.000 2.687 83 S HA 0.193 4.663 4.470 -0.000 0.000 0.283 83 S C 0.996 175.636 174.600 0.067 0.000 1.170 83 S CA -0.572 57.657 58.200 0.049 0.000 1.008 83 S CB 2.050 65.273 63.200 0.038 0.000 1.026 83 S HN 0.382 nan 8.310 nan 0.000 0.541 84 E N 0.960 121.187 120.200 0.045 0.000 2.118 84 E HA -0.202 4.147 4.350 -0.000 0.000 0.195 84 E C 1.096 177.747 176.600 0.085 0.000 0.992 84 E CA 2.030 58.467 56.400 0.061 0.000 0.804 84 E CB -0.463 29.263 29.700 0.044 0.000 0.741 84 E HN 0.716 nan 8.360 nan 0.000 0.458 85 D N -0.486 119.952 120.400 0.064 0.000 2.144 85 D HA -0.090 4.550 4.640 -0.000 0.000 0.199 85 D C 1.598 177.932 176.300 0.056 0.000 0.984 85 D CA 1.533 55.566 54.000 0.056 0.000 0.834 85 D CB -0.206 40.616 40.800 0.037 0.000 0.955 85 D HN 0.359 nan 8.370 nan 0.000 0.465 86 A N -1.143 121.717 122.820 0.066 0.000 2.081 86 A HA -0.047 4.273 4.320 -0.000 0.000 0.214 86 A C 0.803 178.442 177.584 0.092 0.000 1.158 86 A CA 0.354 52.422 52.037 0.053 0.000 0.724 86 A CB -0.036 18.989 19.000 0.042 0.000 0.826 86 A HN 0.340 nan 8.150 nan 0.000 0.463 87 Y N 0.293 120.598 120.300 0.009 0.000 2.513 87 Y HA 0.303 4.853 4.550 -0.000 0.000 0.341 87 Y C -2.877 173.040 175.900 0.028 0.000 1.075 87 Y CA -2.936 55.173 58.100 0.015 0.000 1.190 87 Y CB 1.081 39.553 38.460 0.020 0.000 1.111 87 Y HN 0.104 nan 8.280 nan 0.000 0.644 88 P HA -0.181 nan 4.420 nan 0.000 0.264 88 P C -1.018 176.415 177.300 0.222 0.000 1.179 88 P CA 0.689 63.907 63.100 0.196 0.000 0.763 88 P CB 0.307 32.080 31.700 0.122 0.000 0.806 89 Y N 3.847 124.185 120.300 0.064 0.000 2.335 89 Y HA 0.251 4.801 4.550 -0.000 0.000 0.331 89 Y C 1.082 177.019 175.900 0.062 0.000 1.094 89 Y CA -0.052 58.073 58.100 0.042 0.000 1.253 89 Y CB 0.551 39.051 38.460 0.068 0.000 1.203 89 Y HN 0.191 nan 8.280 nan 0.000 0.508 90 V N 2.109 121.666 119.914 -0.595 0.000 3.432 90 V HA 0.374 4.494 4.120 -0.000 0.000 0.298 90 V C 1.144 176.907 176.094 -0.552 0.000 1.464 90 V CA 0.171 62.226 62.300 -0.408 0.000 1.046 90 V CB 0.057 31.772 31.823 -0.181 0.000 0.887 90 V HN 1.223 nan 8.190 nan 0.000 0.441 91 G N 1.115 109.198 108.800 -1.195 0.000 2.168 91 G HA2 -0.279 3.681 3.960 -0.000 0.000 0.257 91 G HA3 -0.279 3.681 3.960 -0.000 0.000 0.257 91 G C 0.045 174.803 174.900 -0.236 0.000 0.997 91 G CA 0.993 45.745 45.100 -0.579 0.000 0.708 91 G HN 1.260 nan 8.290 nan 0.000 0.520 92 Q N -1.326 118.329 119.800 -0.240 0.000 2.386 92 Q HA 0.586 4.926 4.340 -0.000 0.000 0.274 92 Q C -0.750 175.204 176.000 -0.077 0.000 1.011 92 Q CA -0.903 54.839 55.803 -0.101 0.000 0.867 92 Q CB 1.294 29.987 28.738 -0.074 0.000 1.409 92 Q HN 0.316 nan 8.270 nan 0.000 0.395 93 E N 1.701 121.887 120.200 -0.025 0.000 2.344 93 E HA 0.109 4.459 4.350 -0.000 0.000 0.270 93 E C -0.818 175.784 176.600 0.004 0.000 1.021 93 E CA 0.399 56.798 56.400 -0.002 0.000 0.887 93 E CB 0.720 30.433 29.700 0.022 0.000 0.997 93 E HN 0.546 nan 8.360 nan 0.000 0.429 94 E N 2.205 122.419 120.200 0.022 0.000 2.447 94 E HA 0.317 4.667 4.350 -0.000 0.000 0.258 94 E C -0.850 175.782 176.600 0.053 0.000 0.916 94 E CA -1.101 55.319 56.400 0.033 0.000 0.846 94 E CB 1.189 30.913 29.700 0.039 0.000 1.517 94 E HN 0.336 nan 8.360 nan 0.000 0.418 95 S N 0.619 116.350 115.700 0.051 0.000 2.560 95 S HA -0.019 4.451 4.470 -0.000 0.000 0.284 95 S C -0.030 174.632 174.600 0.104 0.000 1.327 95 S CA -0.447 57.787 58.200 0.057 0.000 1.055 95 S CB 0.322 63.546 63.200 0.040 0.000 0.868 95 S HN 0.535 nan 8.310 nan 0.000 0.506 96 c N 6.842 125.504 118.600 0.103 0.000 2.663 96 c HA 0.271 4.841 4.570 -0.000 0.000 0.398 96 c C 0.212 174.406 174.090 0.174 0.000 1.356 96 c CA -0.306 56.121 56.329 0.164 0.000 1.629 96 c CB -2.008 40.570 42.510 0.113 0.000 2.402 96 c HN 0.709 nan 8.230 nan 0.000 0.598 97 M N 6.269 125.993 119.600 0.207 0.000 2.300 97 M HA 0.293 4.773 4.480 -0.000 0.000 0.348 97 M C -0.641 175.741 176.300 0.136 0.000 1.151 97 M CA -0.341 54.989 55.300 0.050 0.000 1.046 97 M CB 1.588 34.055 32.600 -0.221 0.000 1.647 97 M HN 0.793 nan 8.290 nan 0.000 0.451 98 Y N 1.499 121.796 120.300 -0.005 0.000 2.328 98 Y HA 0.522 5.072 4.550 -0.000 0.000 0.337 98 Y C -0.423 175.464 175.900 -0.022 0.000 1.008 98 Y CA -0.441 57.674 58.100 0.025 0.000 1.129 98 Y CB 0.806 39.288 38.460 0.036 0.000 1.185 98 Y HN 0.786 nan 8.280 nan 0.000 0.476 99 N N 6.470 124.848 118.700 -0.537 0.000 2.524 99 N HA 0.308 5.048 4.740 -0.000 0.000 0.261 99 N C -2.465 172.642 175.510 -0.672 0.000 0.998 99 N CA -1.882 50.851 53.050 -0.528 0.000 0.915 99 N CB 0.962 39.302 38.487 -0.245 0.000 1.187 99 N HN 0.486 nan 8.380 nan 0.000 0.507 100 P HA -0.186 nan 4.420 nan 0.000 0.216 100 P C 1.420 178.616 177.300 -0.174 0.000 1.154 100 P CA 2.314 65.158 63.100 -0.427 0.000 0.865 100 P CB 0.278 31.832 31.700 -0.244 0.000 0.789 101 T N -5.433 109.032 114.554 -0.148 0.000 3.214 101 T HA 0.374 4.724 4.350 -0.000 0.000 0.264 101 T C 1.475 176.144 174.700 -0.052 0.000 1.012 101 T CA 0.146 62.203 62.100 -0.072 0.000 0.901 101 T CB -0.494 68.340 68.868 -0.057 0.000 1.070 101 T HN 0.061 nan 8.240 nan 0.000 0.561 102 G N 1.983 110.747 108.800 -0.060 0.000 2.662 102 G HA2 0.108 4.068 3.960 -0.000 0.000 0.212 102 G HA3 0.108 4.068 3.960 -0.000 0.000 0.212 102 G C 0.558 175.477 174.900 0.032 0.000 1.141 102 G CA -0.633 44.462 45.100 -0.009 0.000 0.797 102 G HN 0.721 nan 8.290 nan 0.000 0.531 103 K N 0.437 120.859 120.400 0.036 0.000 2.472 103 K HA 0.489 4.809 4.320 -0.000 0.000 0.280 103 K C 0.531 177.149 176.600 0.030 0.000 1.028 103 K CA 0.440 56.754 56.287 0.046 0.000 1.045 103 K CB 1.491 34.020 32.500 0.048 0.000 0.902 103 K HN -0.031 nan 8.250 nan 0.000 0.478 104 A N 2.354 125.192 122.820 0.030 0.000 2.358 104 A HA 0.445 4.765 4.320 -0.000 0.000 0.223 104 A C 0.307 177.897 177.584 0.011 0.000 1.218 104 A CA 0.431 52.479 52.037 0.018 0.000 0.942 104 A CB 0.426 19.438 19.000 0.020 0.000 1.005 104 A HN 0.881 nan 8.150 nan 0.000 0.514 105 A N -0.516 122.314 122.820 0.016 0.000 2.602 105 A HA 0.741 5.061 4.320 -0.000 0.000 0.290 105 A C -0.950 176.642 177.584 0.012 0.000 1.114 105 A CA -0.625 51.417 52.037 0.009 0.000 0.683 105 A CB 1.103 20.108 19.000 0.009 0.000 1.281 105 A HN 0.114 nan 8.150 nan 0.000 0.416 106 K N -1.014 119.390 120.400 0.006 0.000 2.409 106 K HA 0.727 5.047 4.320 -0.000 0.000 0.252 106 K C -1.596 175.008 176.600 0.007 0.000 1.036 106 K CA -0.564 55.725 56.287 0.004 0.000 0.871 106 K CB 2.239 34.739 32.500 -0.001 0.000 1.374 106 K HN 0.827 nan 8.250 nan 0.000 0.459 107 C N 0.832 120.137 119.300 0.008 0.000 2.642 107 C HA 0.421 4.881 4.460 -0.000 0.000 0.344 107 C C -0.245 174.752 174.990 0.012 0.000 1.110 107 C CA -0.556 58.470 59.018 0.014 0.000 1.298 107 C CB 0.745 28.518 27.740 0.055 0.000 1.827 107 C HN 0.933 nan 8.230 nan 0.000 0.467 108 R N 3.318 123.819 120.500 0.003 0.000 2.515 108 R HA 0.473 4.813 4.340 -0.000 0.000 0.294 108 R C 1.042 177.341 176.300 -0.002 0.000 1.021 108 R CA 0.695 56.794 56.100 -0.001 0.000 1.081 108 R CB 0.410 30.704 30.300 -0.009 0.000 1.263 108 R HN 1.207 nan 8.270 nan 0.000 0.557 109 G N 0.712 109.536 108.800 0.039 0.000 2.378 109 G HA2 -0.199 3.761 3.960 -0.000 0.000 0.198 109 G HA3 -0.199 3.761 3.960 -0.000 0.000 0.198 109 G C -1.376 173.585 174.900 0.101 0.000 1.223 109 G CA -0.428 44.717 45.100 0.075 0.000 1.088 109 G HN 0.250 nan 8.290 nan 0.000 0.530 110 Y N -2.041 118.178 120.300 -0.136 0.000 2.750 110 Y HA 0.912 5.462 4.550 0.000 0.000 0.335 110 Y C -0.765 174.924 175.900 -0.351 0.000 1.252 110 Y CA -1.594 56.331 58.100 -0.291 0.000 1.064 110 Y CB 0.749 39.111 38.460 -0.164 0.000 1.321 110 Y HN 0.754 nan 8.280 nan 0.000 0.451 111 R N 0.980 121.127 120.500 -0.589 0.000 2.744 111 R HA 0.462 4.802 4.340 -0.000 0.000 0.279 111 R C -1.425 174.673 176.300 -0.336 0.000 0.977 111 R CA -0.965 54.780 56.100 -0.591 0.000 0.906 111 R CB 2.350 32.195 30.300 -0.758 0.000 1.197 111 R HN 0.965 nan 8.270 nan 0.000 0.463 112 E N 1.806 121.943 120.200 -0.105 0.000 2.202 112 E HA 0.414 4.764 4.350 -0.000 0.000 0.272 112 E C -0.055 176.575 176.600 0.049 0.000 0.951 112 E CA -0.933 55.483 56.400 0.027 0.000 0.813 112 E CB 1.842 31.587 29.700 0.075 0.000 1.151 112 E HN 0.204 nan 8.360 nan 0.000 0.398 113 I N 2.971 123.594 120.570 0.089 0.000 2.428 113 I HA 0.184 4.354 4.170 -0.000 0.000 0.289 113 I C -2.069 174.086 176.117 0.063 0.000 1.019 113 I CA -2.752 58.609 61.300 0.102 0.000 1.351 113 I CB 0.070 38.131 38.000 0.101 0.000 1.412 113 I HN 0.199 nan 8.210 nan 0.000 0.513 114 P HA -0.022 nan 4.420 nan 0.000 0.260 114 P C 0.082 177.404 177.300 0.036 0.000 1.185 114 P CA 0.064 63.188 63.100 0.041 0.000 0.763 114 P CB 0.272 31.997 31.700 0.042 0.000 0.776 115 E N 2.802 123.019 120.200 0.027 0.000 2.652 115 E HA -0.010 4.340 4.350 -0.000 0.000 0.255 115 E C 1.305 177.921 176.600 0.028 0.000 0.952 115 E CA 1.081 57.495 56.400 0.023 0.000 0.947 115 E CB -0.408 29.302 29.700 0.017 0.000 0.912 115 E HN 0.790 nan 8.360 nan 0.000 0.489 116 G N 4.234 113.051 108.800 0.028 0.000 2.189 116 G HA2 -0.331 3.629 3.960 -0.000 0.000 0.267 116 G HA3 -0.331 3.629 3.960 -0.000 0.000 0.267 116 G C 0.334 175.265 174.900 0.052 0.000 0.975 116 G CA 0.367 45.490 45.100 0.039 0.000 0.644 116 G HN 0.622 nan 8.290 nan 0.000 0.537 117 N N 1.140 119.870 118.700 0.051 0.000 2.415 117 N HA 0.249 4.989 4.740 -0.000 0.000 0.250 117 N C 1.247 176.811 175.510 0.091 0.000 1.127 117 N CA 0.144 53.232 53.050 0.064 0.000 0.945 117 N CB 0.373 38.893 38.487 0.055 0.000 1.196 117 N HN 0.566 nan 8.380 nan 0.000 0.499 118 E N 2.071 122.349 120.200 0.130 0.000 2.274 118 E HA -0.098 4.252 4.350 -0.000 0.000 0.194 118 E C 0.934 177.672 176.600 0.229 0.000 0.996 118 E CA 0.875 57.421 56.400 0.244 0.000 0.840 118 E CB 0.438 30.323 29.700 0.308 0.000 0.772 118 E HN 0.559 nan 8.360 nan 0.000 0.491 119 K N 0.413 120.880 120.400 0.113 0.000 2.116 119 K HA -0.002 4.318 4.320 -0.000 0.000 0.203 119 K C 2.142 178.784 176.600 0.070 0.000 1.052 119 K CA 0.867 57.189 56.287 0.057 0.000 0.952 119 K CB 0.024 32.540 32.500 0.026 0.000 0.729 119 K HN -0.008 nan 8.250 nan 0.000 0.446 120 A N 1.394 124.262 122.820 0.081 0.000 1.969 120 A HA -0.134 4.186 4.320 -0.000 0.000 0.218 120 A C 2.063 179.711 177.584 0.107 0.000 1.169 120 A CA 1.038 53.125 52.037 0.083 0.000 0.635 120 A CB -0.402 18.645 19.000 0.077 0.000 0.810 120 A HN 0.208 nan 8.150 nan 0.000 0.445 121 L N -0.068 121.231 121.223 0.127 0.000 2.093 121 L HA -0.080 4.260 4.340 -0.000 0.000 0.208 121 L C 2.235 179.245 176.870 0.233 0.000 1.085 121 L CA 2.464 57.374 54.840 0.117 0.000 0.755 121 L CB -0.509 41.524 42.059 -0.044 0.000 0.904 121 L HN 0.453 nan 8.230 nan 0.000 0.435 122 K N -0.782 119.777 120.400 0.265 0.000 2.057 122 K HA -0.165 4.155 4.320 -0.000 0.000 0.206 122 K C 2.288 178.918 176.600 0.049 0.000 1.050 122 K CA 1.236 57.526 56.287 0.006 0.000 0.935 122 K CB -0.068 32.240 32.500 -0.320 0.000 0.715 122 K HN 0.273 nan 8.250 nan 0.000 0.439 123 R N -0.015 120.520 120.500 0.059 0.000 2.081 123 R HA -0.110 4.230 4.340 -0.000 0.000 0.235 123 R C 2.391 178.735 176.300 0.074 0.000 1.131 123 R CA 1.313 57.453 56.100 0.066 0.000 0.960 123 R CB -0.322 30.009 30.300 0.052 0.000 0.856 123 R HN 0.250 nan 8.270 nan 0.000 0.436 124 A N 0.604 123.468 122.820 0.072 0.000 1.855 124 A HA -0.111 4.209 4.320 -0.000 0.000 0.215 124 A C 2.348 179.931 177.584 -0.002 0.000 1.191 124 A CA 1.342 53.368 52.037 -0.017 0.000 0.613 124 A CB -0.638 18.391 19.000 0.048 0.000 0.829 124 A HN 0.117 nan 8.150 nan 0.000 0.442 125 V N -0.073 119.941 119.914 0.167 0.000 2.392 125 V HA -0.290 3.830 4.120 -0.000 0.000 0.249 125 V C 3.017 179.340 176.094 0.381 0.000 1.059 125 V CA 2.103 64.592 62.300 0.316 0.000 1.051 125 V CB -1.157 30.994 31.823 0.546 0.000 0.658 125 V HN 0.634 nan 8.190 nan 0.000 0.455 126 A N -0.470 122.548 122.820 0.331 0.000 1.897 126 A HA -0.145 4.175 4.320 -0.000 0.000 0.215 126 A C 2.379 180.064 177.584 0.169 0.000 1.181 126 A CA 1.473 53.665 52.037 0.258 0.000 0.620 126 A CB -0.374 18.769 19.000 0.238 0.000 0.821 126 A HN 0.488 nan 8.150 nan 0.000 0.443 127 R N -1.111 119.439 120.500 0.084 0.000 2.161 127 R HA 0.090 4.430 4.340 -0.000 0.000 0.213 127 R C 1.713 177.991 176.300 -0.036 0.000 1.055 127 R CA 1.087 57.201 56.100 0.024 0.000 0.996 127 R CB 0.000 30.296 30.300 -0.007 0.000 0.901 127 R HN 0.417 nan 8.270 nan 0.000 0.456 128 V N -0.966 118.870 119.914 -0.131 0.000 2.599 128 V HA 0.313 4.433 4.120 -0.000 0.000 0.237 128 V C 1.063 177.050 176.094 -0.178 0.000 1.081 128 V CA 1.175 63.321 62.300 -0.256 0.000 1.107 128 V CB 0.568 31.966 31.823 -0.708 0.000 0.808 128 V HN 0.591 nan 8.190 nan 0.000 0.486 129 G N -0.469 108.210 108.800 -0.202 0.000 2.320 129 G HA2 0.080 4.040 3.960 -0.000 0.000 0.274 129 G HA3 0.080 4.040 3.960 -0.000 0.000 0.274 129 G C -3.253 171.469 174.900 -0.296 0.000 1.324 129 G CA -0.764 43.993 45.100 -0.571 0.000 0.957 129 G HN 0.109 nan 8.290 nan 0.000 0.481 130 P HA 0.358 nan 4.420 nan 0.000 0.262 130 P C -0.221 177.126 177.300 0.079 0.000 1.182 130 P CA 0.041 63.159 63.100 0.031 0.000 0.761 130 P CB 0.933 32.665 31.700 0.054 0.000 0.795 131 V N 3.977 123.974 119.914 0.138 0.000 2.495 131 V HA 0.226 4.346 4.120 -0.000 0.000 0.298 131 V C 0.323 176.505 176.094 0.147 0.000 1.031 131 V CA -0.408 61.994 62.300 0.170 0.000 0.871 131 V CB 1.899 33.821 31.823 0.165 0.000 0.988 131 V HN 0.433 nan 8.190 nan 0.000 0.432 132 S N 3.497 119.316 115.700 0.199 0.000 2.549 132 S HA 0.580 5.050 4.470 -0.000 0.000 0.279 132 S C -0.165 174.477 174.600 0.070 0.000 1.321 132 S CA -0.402 57.882 58.200 0.139 0.000 1.054 132 S CB 1.191 64.522 63.200 0.219 0.000 0.899 132 S HN 0.937 nan 8.310 nan 0.000 0.497 133 V N -0.541 119.366 119.914 -0.012 0.000 3.147 133 V HA 1.003 5.123 4.120 -0.000 0.000 0.306 133 V C -0.657 175.386 176.094 -0.085 0.000 1.209 133 V CA -1.261 61.006 62.300 -0.056 0.000 1.023 133 V CB 1.517 33.266 31.823 -0.123 0.000 1.059 133 V HN 0.932 nan 8.190 nan 0.000 0.435 134 A N 3.761 126.538 122.820 -0.071 0.000 2.350 134 A HA 1.016 5.336 4.320 -0.000 0.000 0.324 134 A C -0.463 177.075 177.584 -0.077 0.000 1.118 134 A CA -0.525 51.466 52.037 -0.077 0.000 0.783 134 A CB 1.151 20.134 19.000 -0.028 0.000 1.236 134 A HN 2.007 nan 8.150 nan 0.000 0.457 135 I N -1.742 118.771 120.570 -0.094 0.000 3.191 135 I HA 0.627 4.797 4.170 -0.000 0.000 0.313 135 I C -1.237 174.814 176.117 -0.110 0.000 1.193 135 I CA -1.008 60.235 61.300 -0.094 0.000 0.968 135 I CB 2.196 40.120 38.000 -0.127 0.000 1.262 135 I HN 0.464 nan 8.210 nan 0.000 0.456 136 D N 2.442 122.777 120.400 -0.108 0.000 2.347 136 D HA 0.573 5.213 4.640 -0.000 0.000 0.235 136 D C 0.247 176.388 176.300 -0.265 0.000 1.149 136 D CA -0.233 53.700 54.000 -0.111 0.000 0.850 136 D CB 1.678 42.454 40.800 -0.041 0.000 1.061 136 D HN 0.754 nan 8.370 nan 0.000 0.487 137 A N 2.901 125.525 122.820 -0.327 0.000 2.503 137 A HA 0.121 4.441 4.320 -0.000 0.000 0.263 137 A C 1.712 179.189 177.584 -0.178 0.000 1.258 137 A CA 0.269 51.938 52.037 -0.613 0.000 0.936 137 A CB -0.258 18.332 19.000 -0.683 0.000 1.070 137 A HN 0.523 nan 8.150 nan 0.000 0.522 138 S N -0.166 115.493 115.700 -0.070 0.000 2.474 138 S HA 0.089 4.559 4.470 -0.000 0.000 0.235 138 S C 0.733 175.384 174.600 0.085 0.000 0.997 138 S CA 0.117 58.324 58.200 0.013 0.000 0.949 138 S CB -0.647 62.560 63.200 0.011 0.000 0.766 138 S HN 0.447 nan 8.310 nan 0.000 0.517 139 L N 1.887 123.192 121.223 0.136 0.000 2.426 139 L HA 0.138 4.478 4.340 -0.000 0.000 0.271 139 L C 1.750 178.793 176.870 0.289 0.000 1.169 139 L CA -0.263 54.708 54.840 0.219 0.000 0.836 139 L CB 0.387 42.618 42.059 0.287 0.000 1.112 139 L HN 0.166 nan 8.230 nan 0.000 0.465 140 T N -0.037 114.684 114.554 0.278 0.000 2.788 140 T HA -0.166 4.184 4.350 -0.000 0.000 0.268 140 T C 1.934 176.900 174.700 0.442 0.000 1.044 140 T CA 1.778 64.103 62.100 0.375 0.000 1.139 140 T CB -0.040 69.029 68.868 0.334 0.000 0.867 140 T HN 0.878 nan 8.240 nan 0.000 0.454 141 S N 1.113 117.048 115.700 0.392 0.000 2.383 141 S HA -0.126 4.344 4.470 -0.000 0.000 0.229 141 S C 1.820 176.655 174.600 0.391 0.000 1.030 141 S CA 0.931 59.395 58.200 0.440 0.000 1.002 141 S CB -0.848 62.655 63.200 0.505 0.000 0.829 141 S HN 0.548 nan 8.310 nan 0.000 0.467 142 F N 2.341 122.377 119.950 0.143 0.000 2.149 142 F HA 0.062 4.589 4.527 -0.000 0.000 0.294 142 F C 2.734 178.657 175.800 0.204 0.000 1.095 142 F CA 1.228 59.121 58.000 -0.177 0.000 1.276 142 F CB -0.336 38.573 39.000 -0.151 0.000 1.023 142 F HN 0.060 nan 8.300 nan 0.000 0.480 143 Q N -0.272 119.769 119.800 0.401 0.000 2.135 143 Q HA -0.176 4.164 4.340 -0.000 0.000 0.204 143 Q C 1.524 177.466 176.000 -0.097 0.000 0.981 143 Q CA 1.524 57.465 55.803 0.230 0.000 0.856 143 Q CB -0.530 28.116 28.738 -0.154 0.000 0.902 143 Q HN 0.489 nan 8.270 nan 0.000 0.425 144 F N -0.850 119.200 119.950 0.167 0.000 2.639 144 F HA 0.113 4.640 4.527 -0.000 0.000 0.300 144 F C 0.418 176.150 175.800 -0.113 0.000 1.109 144 F CA -1.132 56.877 58.000 0.014 0.000 1.335 144 F CB -0.399 38.617 39.000 0.028 0.000 1.014 144 F HN -0.021 nan 8.300 nan 0.000 0.537 145 Y N 0.319 120.488 120.300 -0.217 0.000 2.811 145 Y HA 0.010 4.560 4.550 -0.000 0.000 0.334 145 Y C 1.291 176.955 175.900 -0.393 0.000 1.247 145 Y CA 0.524 58.431 58.100 -0.322 0.000 1.526 145 Y CB 0.875 38.977 38.460 -0.596 0.000 1.284 145 Y HN 0.062 nan 8.280 nan 0.000 0.586 146 S N 3.680 118.697 115.700 -1.139 0.000 2.979 146 S HA 0.294 4.764 4.470 -0.000 0.000 0.243 146 S C -0.548 173.359 174.600 -1.155 0.000 1.036 146 S CA 0.359 58.014 58.200 -0.908 0.000 0.846 146 S CB 0.030 62.972 63.200 -0.430 0.000 0.806 146 S HN 0.781 nan 8.310 nan 0.000 0.568 147 K N -0.990 118.817 120.400 -0.987 0.000 2.507 147 K HA 0.637 4.957 4.320 -0.000 0.000 0.284 147 K C 0.185 176.734 176.600 -0.086 0.000 1.038 147 K CA -0.523 55.478 56.287 -0.477 0.000 0.903 147 K CB 0.635 33.003 32.500 -0.221 0.000 1.531 147 K HN 0.548 nan 8.250 nan 0.000 0.430 148 G N -0.349 108.504 108.800 0.088 0.000 2.681 148 G HA2 -0.164 3.796 3.960 -0.000 0.000 0.220 148 G HA3 -0.164 3.796 3.960 -0.000 0.000 0.220 148 G C -1.146 173.919 174.900 0.275 0.000 1.353 148 G CA -0.393 44.800 45.100 0.156 0.000 0.872 148 G HN 0.628 nan 8.290 nan 0.000 0.557 149 V N 1.084 121.140 119.914 0.236 0.000 2.348 149 V HA 0.417 4.537 4.120 -0.000 0.000 0.270 149 V C 0.277 176.561 176.094 0.316 0.000 1.037 149 V CA -0.383 62.068 62.300 0.250 0.000 0.872 149 V CB 0.900 32.851 31.823 0.214 0.000 1.002 149 V HN 0.818 nan 8.190 nan 0.000 0.464 150 Y N 6.483 126.918 120.300 0.225 0.000 2.632 150 Y HA 0.335 4.885 4.550 -0.000 0.000 0.329 150 Y C -0.710 175.379 175.900 0.315 0.000 1.174 150 Y CA -0.118 58.125 58.100 0.239 0.000 1.469 150 Y CB 0.124 38.616 38.460 0.053 0.000 1.242 150 Y HN 0.629 nan 8.280 nan 0.000 0.540 151 Y N 6.279 126.192 120.300 -0.645 0.000 2.348 151 Y HA 0.324 4.874 4.550 0.000 0.000 0.321 151 Y C -2.015 173.610 175.900 -0.460 0.000 1.163 151 Y CA -1.278 56.544 58.100 -0.464 0.000 1.070 151 Y CB 1.030 39.411 38.460 -0.132 0.000 1.250 151 Y HN 0.694 nan 8.280 nan 0.000 0.425 152 D N 4.849 124.528 120.400 -1.201 0.000 2.757 152 D HA 0.233 4.873 4.640 -0.000 0.000 0.249 152 D C 0.025 175.884 176.300 -0.735 0.000 1.168 152 D CA -0.288 53.273 54.000 -0.732 0.000 0.870 152 D CB 1.790 42.412 40.800 -0.297 0.000 1.411 152 D HN 0.870 nan 8.370 nan 0.000 0.525 153 E N 0.878 120.770 120.200 -0.513 0.000 2.409 153 E HA -0.052 4.298 4.350 -0.000 0.000 0.198 153 E C 1.114 177.645 176.600 -0.115 0.000 1.024 153 E CA 0.529 56.780 56.400 -0.248 0.000 0.861 153 E CB 0.320 29.987 29.700 -0.056 0.000 0.788 153 E HN 0.211 nan 8.360 nan 0.000 0.521 154 S N 0.254 115.895 115.700 -0.099 0.000 2.528 154 S HA 0.002 4.472 4.470 -0.000 0.000 0.219 154 S C 0.860 175.456 174.600 -0.007 0.000 0.985 154 S CA -0.307 57.879 58.200 -0.024 0.000 0.914 154 S CB 0.074 63.279 63.200 0.009 0.000 0.776 154 S HN 0.312 nan 8.310 nan 0.000 0.526 155 c N 3.752 122.334 118.600 -0.029 0.000 2.611 155 c HA 0.147 4.717 4.570 -0.000 0.000 0.416 155 c C 0.624 174.724 174.090 0.017 0.000 1.366 155 c CA -0.305 56.034 56.329 0.017 0.000 1.761 155 c CB -0.849 41.675 42.510 0.023 0.000 2.619 155 c HN 0.392 nan 8.230 nan 0.000 0.606 156 N N 1.732 120.446 118.700 0.023 0.000 2.501 156 N HA 0.151 4.891 4.740 -0.000 0.000 0.245 156 N C 0.906 176.430 175.510 0.022 0.000 0.974 156 N CA 0.059 53.122 53.050 0.022 0.000 0.941 156 N CB 1.413 39.911 38.487 0.019 0.000 1.122 156 N HN 0.787 nan 8.380 nan 0.000 0.507 157 S N 1.885 117.604 115.700 0.031 0.000 2.469 157 S HA -0.104 4.366 4.470 -0.000 0.000 0.238 157 S C 0.506 175.119 174.600 0.022 0.000 0.998 157 S CA 0.891 59.109 58.200 0.031 0.000 0.957 157 S CB -0.009 63.217 63.200 0.043 0.000 0.764 157 S HN 0.482 nan 8.310 nan 0.000 0.514 158 D N 1.325 121.737 120.400 0.021 0.000 2.328 158 D HA 0.183 4.823 4.640 -0.000 0.000 0.221 158 D C 0.161 176.470 176.300 0.016 0.000 1.072 158 D CA 0.147 54.158 54.000 0.018 0.000 0.850 158 D CB -0.060 40.751 40.800 0.018 0.000 0.922 158 D HN 0.353 nan 8.370 nan 0.000 0.516 159 N N 0.987 119.695 118.700 0.012 0.000 2.918 159 N HA 0.145 4.885 4.740 -0.000 0.000 0.270 159 N C -1.337 174.172 175.510 -0.001 0.000 1.536 159 N CA -0.290 52.765 53.050 0.008 0.000 0.877 159 N CB 0.122 38.614 38.487 0.007 0.000 1.190 159 N HN -0.023 nan 8.380 nan 0.000 0.492 160 L N 2.103 123.329 121.223 0.006 0.000 2.313 160 L HA 0.331 4.671 4.340 -0.000 0.000 0.282 160 L C 0.462 177.330 176.870 -0.002 0.000 1.092 160 L CA -0.361 54.478 54.840 -0.002 0.000 0.831 160 L CB 0.478 42.546 42.059 0.015 0.000 1.159 160 L HN 0.489 nan 8.230 nan 0.000 0.442 161 N N 0.162 118.858 118.700 -0.006 0.000 2.142 161 N HA 0.119 4.859 4.740 -0.000 0.000 0.233 161 N C -0.415 175.145 175.510 0.083 0.000 1.335 161 N CA -0.551 52.506 53.050 0.012 0.000 0.837 161 N CB 0.346 38.835 38.487 0.003 0.000 1.238 161 N HN 0.580 nan 8.380 nan 0.000 0.501 162 H N 0.195 119.205 119.070 -0.100 0.000 3.086 162 H HA 0.740 5.296 4.556 0.000 0.000 0.353 162 H C -1.778 173.467 175.328 -0.138 0.000 1.134 162 H CA -0.792 55.186 56.048 -0.116 0.000 1.248 162 H CB 1.627 31.280 29.762 -0.182 0.000 1.878 162 H HN 0.250 nan 8.280 nan 0.000 0.527 163 A N 3.960 126.442 122.820 -0.564 0.000 2.318 163 A HA 0.735 5.055 4.320 -0.000 0.000 0.324 163 A C -0.514 176.701 177.584 -0.616 0.000 1.170 163 A CA 0.107 51.889 52.037 -0.424 0.000 0.810 163 A CB 0.347 19.236 19.000 -0.185 0.000 1.198 163 A HN 0.801 nan 8.150 nan 0.000 0.484 164 V N 0.083 119.760 119.914 -0.395 0.000 3.105 164 V HA 0.888 5.008 4.120 -0.000 0.000 0.311 164 V C -1.023 174.979 176.094 -0.153 0.000 1.282 164 V CA -0.959 61.143 62.300 -0.330 0.000 1.065 164 V CB 1.460 33.111 31.823 -0.288 0.000 1.136 164 V HN 0.971 nan 8.190 nan 0.000 0.469 165 L N 1.320 122.488 121.223 -0.092 0.000 2.381 165 L HA 0.906 5.246 4.340 -0.000 0.000 0.274 165 L C 0.056 176.974 176.870 0.080 0.000 0.988 165 L CA -0.430 54.415 54.840 0.008 0.000 0.824 165 L CB 1.249 43.323 42.059 0.025 0.000 1.263 165 L HN 1.139 nan 8.230 nan 0.000 0.410 166 A N 4.494 127.379 122.820 0.109 0.000 2.316 166 A HA 0.512 4.832 4.320 -0.000 0.000 0.311 166 A C 0.661 178.414 177.584 0.281 0.000 1.339 166 A CA 0.014 52.169 52.037 0.197 0.000 0.960 166 A CB 0.177 19.251 19.000 0.123 0.000 1.152 166 A HN 1.119 nan 8.150 nan 0.000 0.547 167 V N 0.791 120.904 119.914 0.332 0.000 3.621 167 V HA 0.632 4.752 4.120 -0.000 0.000 0.285 167 V C 0.693 177.022 176.094 0.392 0.000 1.346 167 V CA 0.541 63.071 62.300 0.383 0.000 1.104 167 V CB -1.010 31.024 31.823 0.352 0.000 0.913 167 V HN 1.497 nan 8.190 nan 0.000 0.432 168 G N -0.118 108.897 108.800 0.360 0.000 2.323 168 G HA2 0.503 4.463 3.960 -0.000 0.000 0.291 168 G HA3 0.503 4.463 3.960 -0.000 0.000 0.291 168 G C -1.527 173.584 174.900 0.351 0.000 1.278 168 G CA -0.131 45.068 45.100 0.165 0.000 0.860 168 G HN 1.128 nan 8.290 nan 0.000 0.504 169 Y N -2.563 117.806 120.300 0.114 0.000 2.662 169 Y HA 0.825 5.375 4.550 -0.000 0.000 0.334 169 Y C 0.237 176.049 175.900 -0.147 0.000 1.185 169 Y CA -0.340 57.762 58.100 0.003 0.000 1.074 169 Y CB 1.045 39.358 38.460 -0.245 0.000 1.330 169 Y HN 1.938 nan 8.280 nan 0.000 0.458 170 G N 0.760 109.414 108.800 -0.244 0.000 2.529 170 G HA2 0.503 4.463 3.960 -0.000 0.000 0.238 170 G HA3 0.503 4.463 3.960 -0.000 0.000 0.238 170 G C -2.315 172.093 174.900 -0.819 0.000 1.207 170 G CA -0.391 44.463 45.100 -0.410 0.000 0.928 170 G HN 1.066 nan 8.290 nan 0.000 0.495 171 I N 0.184 120.423 120.570 -0.551 0.000 2.656 171 I HA 0.632 4.802 4.170 -0.000 0.000 0.292 171 I C -1.497 174.613 176.117 -0.011 0.000 1.144 171 I CA -0.679 60.421 61.300 -0.334 0.000 1.038 171 I CB 2.314 40.209 38.000 -0.174 0.000 1.244 171 I HN 0.550 nan 8.210 nan 0.000 0.420 172 Q N 5.885 125.767 119.800 0.137 0.000 2.303 172 Q HA 0.390 4.730 4.340 -0.000 0.000 0.267 172 Q C -0.300 175.753 176.000 0.090 0.000 1.011 172 Q CA 0.074 55.975 55.803 0.163 0.000 0.740 172 Q CB 1.655 30.534 28.738 0.235 0.000 1.250 172 Q HN 0.805 nan 8.270 nan 0.000 0.458 173 K N 1.857 122.286 120.400 0.048 0.000 3.096 173 K HA -0.201 4.119 4.320 -0.000 0.000 0.266 173 K C 0.594 177.204 176.600 0.018 0.000 1.043 173 K CA 1.632 57.936 56.287 0.029 0.000 0.758 173 K CB -2.834 29.687 32.500 0.035 0.000 1.260 173 K HN 1.795 nan 8.250 nan 0.000 0.481 174 G N -1.440 107.362 108.800 0.003 0.000 2.155 174 G HA2 -0.231 3.729 3.960 -0.000 0.000 0.257 174 G HA3 -0.231 3.729 3.960 -0.000 0.000 0.257 174 G C -0.183 174.705 174.900 -0.019 0.000 0.983 174 G CA 0.287 45.378 45.100 -0.015 0.000 0.676 174 G HN 1.253 nan 8.290 nan 0.000 0.528 175 N N 0.852 119.554 118.700 0.003 0.000 2.476 175 N HA 0.334 5.074 4.740 -0.000 0.000 0.257 175 N C 0.168 175.668 175.510 -0.018 0.000 0.970 175 N CA -0.300 52.756 53.050 0.010 0.000 0.938 175 N CB 1.191 39.719 38.487 0.068 0.000 1.144 175 N HN 0.369 nan 8.380 nan 0.000 0.500 176 K N 1.528 121.868 120.400 -0.101 0.000 2.355 176 K HA 0.109 4.429 4.320 -0.000 0.000 0.270 176 K C -0.095 176.405 176.600 -0.167 0.000 1.003 176 K CA 0.111 56.260 56.287 -0.230 0.000 0.957 176 K CB 0.340 32.700 32.500 -0.233 0.000 0.939 176 K HN 0.703 nan 8.250 nan 0.000 0.482 177 H N -1.662 117.311 119.070 -0.161 0.000 2.948 177 H HA 0.427 4.983 4.556 0.000 0.000 0.315 177 H C -1.873 173.337 175.328 -0.196 0.000 1.360 177 H CA -1.174 54.804 56.048 -0.117 0.000 1.125 177 H CB 0.221 30.011 29.762 0.047 0.000 1.844 177 H HN 0.513 nan 8.280 nan 0.000 0.529 178 W N 0.723 122.278 121.300 0.426 0.000 2.573 178 W HA 0.602 5.262 4.660 -0.000 0.000 0.326 178 W C -0.460 176.247 176.519 0.313 0.000 1.049 178 W CA -0.877 56.678 57.345 0.351 0.000 1.220 178 W CB 1.592 31.196 29.460 0.240 0.000 1.373 178 W HN 0.404 nan 8.180 nan 0.000 0.507 179 I N 5.976 126.867 120.570 0.535 0.000 2.281 179 I HA 0.142 4.312 4.170 -0.000 0.000 0.293 179 I C -0.284 176.056 176.117 0.373 0.000 1.085 179 I CA -0.483 61.024 61.300 0.345 0.000 1.257 179 I CB -0.167 37.978 38.000 0.241 0.000 1.430 179 I HN 0.127 nan 8.210 nan 0.000 0.489 180 I N 6.465 127.237 120.570 0.337 0.000 2.353 180 I HA 0.269 4.439 4.170 -0.000 0.000 0.293 180 I C 0.240 176.475 176.117 0.196 0.000 0.992 180 I CA -0.555 60.896 61.300 0.252 0.000 1.268 180 I CB 1.378 39.486 38.000 0.181 0.000 1.387 180 I HN 0.559 nan 8.210 nan 0.000 0.478 181 K N 5.482 125.896 120.400 0.022 0.000 2.234 181 K HA 0.269 4.589 4.320 -0.000 0.000 0.277 181 K C -0.365 176.022 176.600 -0.356 0.000 1.038 181 K CA -0.448 55.605 56.287 -0.389 0.000 0.888 181 K CB 0.986 33.363 32.500 -0.205 0.000 1.091 181 K HN 0.517 nan 8.250 nan 0.000 0.467 182 N N 0.695 119.124 118.700 -0.451 0.000 2.502 182 N HA 0.236 4.976 4.740 -0.000 0.000 0.280 182 N C -0.867 174.320 175.510 -0.538 0.000 1.223 182 N CA -0.451 52.257 53.050 -0.571 0.000 0.966 182 N CB 1.562 39.543 38.487 -0.843 0.000 1.203 182 N HN 0.563 nan 8.380 nan 0.000 0.565 183 S N -0.125 115.166 115.700 -0.681 0.000 2.558 183 S HA 0.307 4.777 4.470 -0.000 0.000 0.238 183 S C -0.571 173.815 174.600 -0.357 0.000 1.183 183 S CA -0.708 57.149 58.200 -0.573 0.000 1.185 183 S CB -0.501 62.259 63.200 -0.733 0.000 1.003 183 S HN 0.535 nan 8.310 nan 0.000 0.478 184 W N 1.878 122.963 121.300 -0.357 0.000 2.771 184 W HA 0.604 5.264 4.660 0.000 0.000 0.412 184 W C 1.010 177.455 176.519 -0.124 0.000 0.965 184 W CA -0.381 56.792 57.345 -0.287 0.000 2.045 184 W CB -0.139 29.067 29.460 -0.423 0.000 1.176 184 W HN 0.821 nan 8.180 nan 0.000 0.634 185 G N 0.948 109.788 108.800 0.068 0.000 2.707 185 G HA2 -0.248 3.712 3.960 -0.000 0.000 0.686 185 G HA3 -0.248 3.712 3.960 -0.000 0.000 0.686 185 G C 0.455 175.432 174.900 0.129 0.000 1.315 185 G CA -0.467 44.677 45.100 0.073 0.000 0.832 185 G HN 0.213 nan 8.290 nan 0.000 0.573 186 E N 0.125 120.387 120.200 0.103 0.000 2.502 186 E HA 0.002 4.352 4.350 -0.000 0.000 0.194 186 E C 1.676 178.351 176.600 0.126 0.000 1.062 186 E CA 0.256 56.728 56.400 0.120 0.000 0.867 186 E CB 0.058 29.814 29.700 0.093 0.000 0.888 186 E HN 0.395 nan 8.360 nan 0.000 0.510 187 N N 0.056 118.838 118.700 0.135 0.000 2.412 187 N HA -0.041 4.699 4.740 -0.000 0.000 0.184 187 N C -0.154 175.442 175.510 0.143 0.000 1.101 187 N CA 0.246 53.362 53.050 0.110 0.000 0.881 187 N CB 0.161 38.702 38.487 0.091 0.000 0.969 187 N HN 0.189 nan 8.380 nan 0.000 0.459 188 W N 1.757 123.089 121.300 0.053 0.000 2.381 188 W HA 0.449 5.109 4.660 -0.000 0.000 0.329 188 W C 1.231 177.790 176.519 0.067 0.000 1.157 188 W CA 0.572 57.961 57.345 0.073 0.000 1.240 188 W CB 0.489 30.050 29.460 0.167 0.000 1.199 188 W HN 0.242 nan 8.180 nan 0.000 0.579 189 G N 3.423 111.442 108.800 -1.302 0.000 2.632 189 G HA2 -0.420 3.540 3.960 -0.000 0.000 0.322 189 G HA3 -0.420 3.540 3.960 -0.000 0.000 0.322 189 G C -0.169 174.515 174.900 -0.361 0.000 1.326 189 G CA 0.725 45.187 45.100 -1.063 0.000 0.986 189 G HN 0.900 nan 8.290 nan 0.000 0.541 190 N N 1.422 120.060 118.700 -0.103 0.000 2.678 190 N HA 0.343 5.083 4.740 -0.000 0.000 0.231 190 N C 0.370 175.961 175.510 0.135 0.000 1.038 190 N CA 0.296 53.348 53.050 0.005 0.000 0.932 190 N CB -0.304 38.218 38.487 0.057 0.000 1.176 190 N HN 0.670 nan 8.380 nan 0.000 0.511 191 K N 2.101 122.566 120.400 0.109 0.000 3.129 191 K HA -0.210 4.110 4.320 -0.000 0.000 0.273 191 K C 0.651 177.410 176.600 0.266 0.000 1.123 191 K CA 0.708 57.101 56.287 0.176 0.000 0.800 191 K CB -1.674 30.936 32.500 0.183 0.000 1.238 191 K HN 0.861 nan 8.250 nan 0.000 0.492 192 G N -1.421 107.523 108.800 0.241 0.000 2.199 192 G HA2 -0.348 3.612 3.960 -0.000 0.000 0.254 192 G HA3 -0.348 3.612 3.960 -0.000 0.000 0.254 192 G C -0.100 174.878 174.900 0.129 0.000 0.982 192 G CA 0.581 45.821 45.100 0.234 0.000 0.632 192 G HN 0.320 nan 8.290 nan 0.000 0.529 193 Y N -0.459 119.978 120.300 0.229 0.000 2.534 193 Y HA 0.802 5.352 4.550 0.000 0.000 0.329 193 Y C 0.505 176.509 175.900 0.173 0.000 1.154 193 Y CA -0.693 57.525 58.100 0.197 0.000 1.192 193 Y CB 1.767 40.294 38.460 0.113 0.000 1.275 193 Y HN 0.270 nan 8.280 nan 0.000 0.491 194 I N 2.276 122.998 120.570 0.254 0.000 2.692 194 I HA 0.367 4.537 4.170 -0.000 0.000 0.293 194 I C -1.916 174.171 176.117 -0.050 0.000 1.200 194 I CA -0.733 60.487 61.300 -0.133 0.000 1.036 194 I CB 1.396 39.129 38.000 -0.445 0.000 1.258 194 I HN 0.468 nan 8.210 nan 0.000 0.421 195 L N 7.683 128.838 121.223 -0.114 0.000 2.260 195 L HA 0.478 4.818 4.340 -0.000 0.000 0.289 195 L C -0.450 176.480 176.870 0.101 0.000 1.057 195 L CA -0.231 54.590 54.840 -0.032 0.000 0.811 195 L CB 1.239 43.179 42.059 -0.199 0.000 1.184 195 L HN 0.554 nan 8.230 nan 0.000 0.429 196 M N 2.760 122.530 119.600 0.283 0.000 2.364 196 M HA 0.474 4.954 4.480 -0.000 0.000 0.334 196 M C 0.326 176.902 176.300 0.459 0.000 1.107 196 M CA -0.567 54.983 55.300 0.416 0.000 0.988 196 M CB 2.018 34.897 32.600 0.465 0.000 1.673 196 M HN 0.661 nan 8.290 nan 0.000 0.441 197 A N 3.099 126.156 122.820 0.396 0.000 2.603 197 A HA 0.097 4.417 4.320 -0.000 0.000 0.235 197 A C -0.041 177.725 177.584 0.303 0.000 1.035 197 A CA 0.649 52.861 52.037 0.291 0.000 0.755 197 A CB 0.054 19.221 19.000 0.279 0.000 0.954 197 A HN 0.904 nan 8.150 nan 0.000 0.511 198 R N 1.930 122.467 120.500 0.062 0.000 2.740 198 R HA 0.415 4.755 4.340 -0.000 0.000 0.282 198 R C -0.107 176.161 176.300 -0.053 0.000 0.969 198 R CA -0.491 55.545 56.100 -0.107 0.000 0.918 198 R CB 0.618 30.473 30.300 -0.741 0.000 1.175 198 R HN 0.818 nan 8.270 nan 0.000 0.464 199 N N 1.198 119.919 118.700 0.035 0.000 2.714 199 N HA -0.205 4.535 4.740 -0.000 0.000 0.250 199 N C -0.988 174.523 175.510 0.002 0.000 1.117 199 N CA 1.334 54.391 53.050 0.011 0.000 0.719 199 N CB -0.725 37.723 38.487 -0.066 0.000 1.081 199 N HN 0.504 nan 8.380 nan 0.000 0.557 200 K N 0.920 121.342 120.400 0.036 0.000 3.045 200 K HA 0.324 4.644 4.320 -0.000 0.000 0.214 200 K C 0.078 176.723 176.600 0.075 0.000 1.213 200 K CA -0.303 55.968 56.287 -0.027 0.000 1.111 200 K CB -0.425 31.996 32.500 -0.132 0.000 1.454 200 K HN 0.196 nan 8.250 nan 0.000 0.498 201 N N 1.900 120.645 118.700 0.075 0.000 2.754 201 N HA -0.270 4.470 4.740 -0.000 0.000 0.248 201 N C -1.079 174.509 175.510 0.130 0.000 1.093 201 N CA 1.091 54.199 53.050 0.096 0.000 0.699 201 N CB -1.528 37.016 38.487 0.096 0.000 1.016 201 N HN 0.681 nan 8.380 nan 0.000 0.552 202 N N -2.182 116.611 118.700 0.155 0.000 2.727 202 N HA -0.207 4.533 4.740 -0.000 0.000 0.251 202 N C -0.314 175.298 175.510 0.171 0.000 1.040 202 N CA 1.133 54.282 53.050 0.164 0.000 0.712 202 N CB -1.250 37.303 38.487 0.111 0.000 0.912 202 N HN 0.733 nan 8.380 nan 0.000 0.545 203 A N 0.526 123.488 122.820 0.238 0.000 2.546 203 A HA 0.361 4.681 4.320 -0.000 0.000 0.243 203 A C 1.811 179.510 177.584 0.191 0.000 1.063 203 A CA 0.580 52.770 52.037 0.254 0.000 0.757 203 A CB -0.160 19.078 19.000 0.397 0.000 0.991 203 A HN 1.368 nan 8.150 nan 0.000 0.503 204 c N 0.584 119.263 118.600 0.132 0.000 4.473 204 c HA -0.172 4.398 4.570 -0.000 0.000 0.272 204 c C 1.728 175.846 174.090 0.048 0.000 1.434 204 c CA 0.876 57.260 56.329 0.091 0.000 1.761 204 c CB -2.135 40.457 42.510 0.136 0.000 1.564 204 c HN 2.878 nan 8.230 nan 0.000 0.725 205 G N -0.493 108.340 108.800 0.057 0.000 2.160 205 G HA2 -0.307 3.653 3.960 -0.000 0.000 0.251 205 G HA3 -0.307 3.653 3.960 -0.000 0.000 0.251 205 G C 0.484 175.380 174.900 -0.005 0.000 1.008 205 G CA 0.506 45.623 45.100 0.028 0.000 0.724 205 G HN 1.113 nan 8.290 nan 0.000 0.514 206 I N 0.267 120.830 120.570 -0.011 0.000 2.381 206 I HA 0.027 4.197 4.170 -0.000 0.000 0.255 206 I C 2.343 178.355 176.117 -0.175 0.000 1.140 206 I CA 2.797 64.027 61.300 -0.118 0.000 1.404 206 I CB 0.045 37.929 38.000 -0.192 0.000 1.075 206 I HN 0.679 nan 8.210 nan 0.000 0.433 207 A N -0.850 121.914 122.820 -0.093 0.000 2.535 207 A HA 0.265 4.585 4.320 -0.000 0.000 0.273 207 A C 1.422 178.994 177.584 -0.020 0.000 1.267 207 A CA -0.178 51.813 52.037 -0.075 0.000 0.940 207 A CB -0.507 18.474 19.000 -0.031 0.000 1.101 207 A HN 0.369 nan 8.150 nan 0.000 0.521 208 N N -0.507 118.185 118.700 -0.013 0.000 2.415 208 N HA 0.089 4.829 4.740 -0.000 0.000 0.176 208 N C -0.036 175.478 175.510 0.007 0.000 1.042 208 N CA 0.748 53.800 53.050 0.004 0.000 0.902 208 N CB 0.366 38.859 38.487 0.010 0.000 0.986 208 N HN 0.381 nan 8.380 nan 0.000 0.447 209 L N 0.219 121.443 121.223 0.002 0.000 2.574 209 L HA 0.514 4.854 4.340 -0.000 0.000 0.258 209 L C -1.067 175.815 176.870 0.020 0.000 1.520 209 L CA -0.366 54.485 54.840 0.018 0.000 0.775 209 L CB 0.379 42.458 42.059 0.034 0.000 1.028 209 L HN -0.127 nan 8.230 nan 0.000 0.516 210 A N 0.862 123.697 122.820 0.025 0.000 2.312 210 A HA 0.946 5.266 4.320 -0.000 0.000 0.326 210 A C -0.186 177.465 177.584 0.111 0.000 1.172 210 A CA 0.248 52.313 52.037 0.047 0.000 0.821 210 A CB 1.023 20.029 19.000 0.009 0.000 1.166 210 A HN 0.631 nan 8.150 nan 0.000 0.493 211 S N 0.235 116.040 115.700 0.175 0.000 2.567 211 S HA 0.821 5.291 4.470 -0.000 0.000 0.270 211 S C -0.841 173.943 174.600 0.306 0.000 1.152 211 S CA -0.688 57.632 58.200 0.198 0.000 0.835 211 S CB 0.880 64.211 63.200 0.218 0.000 1.115 211 S HN 1.723 nan 8.310 nan 0.000 0.459 212 F N -1.223 118.796 119.950 0.116 0.000 2.599 212 F HA 0.941 5.468 4.527 -0.000 0.000 0.311 212 F C -3.204 172.361 175.800 -0.392 0.000 1.076 212 F CA -2.464 55.473 58.000 -0.105 0.000 0.937 212 F CB 1.420 40.391 39.000 -0.048 0.000 1.282 212 F HN 0.466 nan 8.300 nan 0.000 0.460 213 P HA 0.254 nan 4.420 nan 0.000 0.281 213 P C -1.610 175.631 177.300 -0.098 0.000 1.249 213 P CA -0.533 62.192 63.100 -0.626 0.000 0.810 213 P CB 1.784 33.002 31.700 -0.802 0.000 1.008 214 K N 2.619 122.970 120.400 -0.083 0.000 2.211 214 K HA 0.485 4.805 4.320 -0.000 0.000 0.275 214 K C 0.142 176.738 176.600 -0.006 0.000 1.024 214 K CA -0.434 55.865 56.287 0.019 0.000 0.887 214 K CB 1.354 33.846 32.500 -0.012 0.000 1.084 214 K HN 0.523 nan 8.250 nan 0.000 0.463 215 M N 0.000 119.605 119.600 0.008 0.000 2.572 215 M HA 0.000 4.480 4.480 -0.000 0.000 0.227 215 M CA 0.000 55.296 55.300 -0.007 0.000 0.988 215 M CB 0.000 32.589 32.600 -0.019 0.000 1.302 215 M HN 0.000 nan 8.290 nan 0.000 0.411