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 1h2i_1_G DATA FIRST_RESID 24 DATA SEQUENCE LCFGQCQYTA EEYQAIQKAL RQRLGPEYIS SRMAGGGQKV CYIEGHRVIN DATA SEQUENCE LANEMFGYNG WAHSITQQNV DFVDLNNGKF YVGVCAFVRV QLKDGSYHED DATA SEQUENCE VGYGVSEGLK SKALSLEKAR KEAVTDGLKR ALRSFGNALG NCILDKDYLR DATA SEQUENCE SLNKLPRQLP LEVDLTKAKR QDLEPSVEEA RYNSCR 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 24 L HA 0.000 nan 4.340 nan 0.000 0.249 24 L C 0.000 176.848 176.870 -0.037 0.000 1.165 24 L CA 0.000 54.818 54.840 -0.037 0.000 0.813 24 L CB 0.000 42.038 42.059 -0.035 0.000 0.961 25 C N -1.858 117.432 119.300 -0.018 0.000 2.644 25 C HA 0.482 4.942 4.460 -0.000 0.000 0.330 25 C C 1.170 176.167 174.990 0.012 0.000 1.606 25 C CA -0.942 58.085 59.018 0.016 0.000 2.115 25 C CB -0.258 27.504 27.740 0.038 0.000 1.990 25 C HN 0.385 nan 8.230 nan 0.000 0.581 26 F N 1.427 121.339 119.950 -0.064 0.000 2.607 26 F HA 0.428 4.955 4.527 -0.000 0.000 0.374 26 F C 1.484 177.251 175.800 -0.055 0.000 1.104 26 F CA 2.082 60.040 58.000 -0.070 0.000 1.296 26 F CB 0.097 39.053 39.000 -0.072 0.000 1.085 26 F HN 1.251 nan 8.300 nan 0.000 0.584 27 G N 3.989 112.379 108.800 -0.683 0.000 2.217 27 G HA2 -0.311 3.649 3.960 -0.000 0.000 0.246 27 G HA3 -0.311 3.649 3.960 -0.000 0.000 0.246 27 G C 0.627 175.399 174.900 -0.212 0.000 0.990 27 G CA 0.425 45.313 45.100 -0.352 0.000 0.627 27 G HN 0.638 nan 8.290 nan 0.000 0.522 28 Q N -0.647 119.033 119.800 -0.200 0.000 2.139 28 Q HA 0.362 4.702 4.340 -0.000 0.000 0.219 28 Q C 0.721 176.629 176.000 -0.154 0.000 0.805 28 Q CA -0.169 55.553 55.803 -0.134 0.000 1.024 28 Q CB 1.035 29.726 28.738 -0.079 0.000 1.163 28 Q HN 0.526 nan 8.270 nan 0.000 0.485 29 C N 1.183 120.343 119.300 -0.234 0.000 2.500 29 C HA 0.358 4.818 4.460 -0.000 0.000 0.367 29 C C 0.259 175.106 174.990 -0.239 0.000 1.283 29 C CA -0.272 58.602 59.018 -0.240 0.000 2.456 29 C CB 0.863 28.403 27.740 -0.333 0.000 2.457 29 C HN 0.399 nan 8.230 nan 0.000 0.632 30 Q N 0.126 119.807 119.800 -0.198 0.000 2.337 30 Q HA 0.390 4.730 4.340 -0.000 0.000 0.270 30 Q C -1.740 174.185 176.000 -0.124 0.000 1.043 30 Q CA -0.428 55.300 55.803 -0.126 0.000 0.794 30 Q CB 1.168 29.873 28.738 -0.054 0.000 1.281 30 Q HN 0.746 nan 8.270 nan 0.000 0.446 31 Y N 1.430 121.736 120.300 0.009 0.000 2.511 31 Y HA 0.032 4.582 4.550 -0.000 0.000 0.332 31 Y C 1.156 177.091 175.900 0.058 0.000 1.177 31 Y CA 0.445 58.577 58.100 0.054 0.000 1.422 31 Y CB 0.928 39.464 38.460 0.126 0.000 1.271 31 Y HN 0.543 nan 8.280 nan 0.000 0.550 32 T N -0.556 114.134 114.554 0.226 0.000 2.860 32 T HA 0.316 4.666 4.350 -0.000 0.000 0.299 32 T C 1.281 176.101 174.700 0.200 0.000 1.045 32 T CA -0.379 61.812 62.100 0.152 0.000 1.071 32 T CB 1.385 70.320 68.868 0.111 0.000 0.985 32 T HN 0.796 nan 8.240 nan 0.000 0.537 33 A N 0.684 123.593 122.820 0.148 0.000 1.917 33 A HA -0.135 4.185 4.320 -0.000 0.000 0.219 33 A C 2.325 180.018 177.584 0.182 0.000 1.182 33 A CA 1.944 54.089 52.037 0.180 0.000 0.633 33 A CB -1.072 17.996 19.000 0.114 0.000 0.819 33 A HN 1.028 nan 8.150 nan 0.000 0.448 34 E N -0.736 119.536 120.200 0.119 0.000 2.051 34 E HA -0.237 4.113 4.350 -0.000 0.000 0.192 34 E C 2.111 178.749 176.600 0.063 0.000 0.991 34 E CA 1.373 57.819 56.400 0.076 0.000 0.799 34 E CB -0.137 29.597 29.700 0.058 0.000 0.748 34 E HN 0.782 nan 8.360 nan 0.000 0.449 35 E N -0.546 119.721 120.200 0.113 0.000 2.072 35 E HA -0.224 4.126 4.350 -0.000 0.000 0.191 35 E C 2.041 178.648 176.600 0.011 0.000 0.985 35 E CA 1.019 57.483 56.400 0.107 0.000 0.801 35 E CB -0.259 29.590 29.700 0.247 0.000 0.750 35 E HN 0.312 nan 8.360 nan 0.000 0.452 36 Y N 1.586 121.891 120.300 0.008 0.000 2.097 36 Y HA -0.301 4.249 4.550 -0.000 0.000 0.282 36 Y C 2.308 178.156 175.900 -0.087 0.000 1.152 36 Y CA 2.406 60.439 58.100 -0.112 0.000 1.136 36 Y CB -0.655 37.792 38.460 -0.022 0.000 0.975 36 Y HN 0.063 nan 8.280 nan 0.000 0.498 37 Q N 0.184 119.709 119.800 -0.459 0.000 2.061 37 Q HA -0.221 4.119 4.340 -0.000 0.000 0.204 37 Q C 2.402 178.193 176.000 -0.349 0.000 0.984 37 Q CA 1.815 57.342 55.803 -0.460 0.000 0.846 37 Q CB -0.445 28.231 28.738 -0.104 0.000 0.902 37 Q HN 0.643 nan 8.270 nan 0.000 0.421 38 A N 0.822 123.513 122.820 -0.215 0.000 1.883 38 A HA -0.197 4.123 4.320 -0.000 0.000 0.217 38 A C 1.994 179.450 177.584 -0.212 0.000 1.186 38 A CA 1.550 53.489 52.037 -0.163 0.000 0.624 38 A CB -0.714 18.228 19.000 -0.097 0.000 0.822 38 A HN 0.482 nan 8.150 nan 0.000 0.444 39 I N -1.135 119.275 120.570 -0.266 0.000 2.252 39 I HA -0.233 3.937 4.170 -0.000 0.000 0.245 39 I C 2.801 178.746 176.117 -0.286 0.000 1.102 39 I CA 1.104 62.237 61.300 -0.278 0.000 1.385 39 I CB -0.368 37.461 38.000 -0.285 0.000 1.064 39 I HN 0.329 nan 8.210 nan 0.000 0.414 40 Q N 1.365 120.917 119.800 -0.413 0.000 2.077 40 Q HA -0.249 4.091 4.340 -0.000 0.000 0.206 40 Q C 2.168 178.045 176.000 -0.206 0.000 0.989 40 Q CA 1.884 57.486 55.803 -0.334 0.000 0.853 40 Q CB -0.159 28.262 28.738 -0.527 0.000 0.907 40 Q HN 0.495 nan 8.270 nan 0.000 0.418 41 K N -0.324 119.950 120.400 -0.209 0.000 2.002 41 K HA -0.077 4.243 4.320 -0.000 0.000 0.209 41 K C 2.095 178.617 176.600 -0.129 0.000 1.048 41 K CA 1.181 57.384 56.287 -0.140 0.000 0.930 41 K CB -0.288 32.138 32.500 -0.124 0.000 0.714 41 K HN 0.174 nan 8.250 nan 0.000 0.438 42 A N 1.538 124.268 122.820 -0.150 0.000 1.948 42 A HA -0.181 4.139 4.320 -0.000 0.000 0.220 42 A C 2.105 179.595 177.584 -0.157 0.000 1.177 42 A CA 1.468 53.415 52.037 -0.150 0.000 0.636 42 A CB -0.796 18.098 19.000 -0.177 0.000 0.815 42 A HN 0.209 nan 8.150 nan 0.000 0.449 43 L N -1.276 119.851 121.223 -0.160 0.000 2.275 43 L HA -0.155 4.185 4.340 -0.000 0.000 0.215 43 L C 2.759 179.564 176.870 -0.107 0.000 1.119 43 L CA 0.945 55.704 54.840 -0.134 0.000 0.790 43 L CB -0.405 41.604 42.059 -0.083 0.000 0.919 43 L HN 0.385 nan 8.230 nan 0.000 0.443 44 R N -0.061 120.382 120.500 -0.097 0.000 2.115 44 R HA -0.074 4.266 4.340 -0.000 0.000 0.230 44 R C 0.601 176.850 176.300 -0.086 0.000 1.111 44 R CA 0.378 56.430 56.100 -0.080 0.000 0.976 44 R CB -0.219 30.042 30.300 -0.066 0.000 0.870 44 R HN 0.490 nan 8.270 nan 0.000 0.445 45 Q N 1.486 121.231 119.800 -0.091 0.000 2.333 45 Q HA -0.032 4.308 4.340 -0.000 0.000 0.299 45 Q C -0.177 175.763 176.000 -0.101 0.000 1.067 45 Q CA 0.581 56.336 55.803 -0.080 0.000 0.943 45 Q CB 0.445 29.134 28.738 -0.081 0.000 1.233 45 Q HN 0.091 nan 8.270 nan 0.000 0.401 46 R N 1.949 122.412 120.500 -0.062 0.000 2.532 46 R HA 0.449 4.789 4.340 -0.000 0.000 0.272 46 R C -0.086 176.205 176.300 -0.014 0.000 1.032 46 R CA -0.588 55.463 56.100 -0.083 0.000 1.089 46 R CB 0.456 30.787 30.300 0.052 0.000 1.098 46 R HN 0.537 nan 8.270 nan 0.000 0.526 47 L N -0.469 120.746 121.223 -0.012 0.000 2.343 47 L HA 0.558 4.898 4.340 -0.000 0.000 0.275 47 L C 0.892 177.917 176.870 0.257 0.000 1.056 47 L CA -0.998 53.868 54.840 0.043 0.000 0.804 47 L CB 0.757 42.667 42.059 -0.250 0.000 1.203 47 L HN 0.589 nan 8.230 nan 0.000 0.440 48 G N 1.015 109.988 108.800 0.289 0.000 2.684 48 G HA2 0.266 4.226 3.960 -0.000 0.000 0.255 48 G HA3 0.266 4.226 3.960 -0.000 0.000 0.255 48 G C -1.820 173.187 174.900 0.178 0.000 1.219 48 G CA -0.918 44.303 45.100 0.202 0.000 0.901 48 G HN 0.586 nan 8.290 nan 0.000 0.548 49 P HA -0.071 nan 4.420 nan 0.000 0.219 49 P C 1.608 178.895 177.300 -0.022 0.000 1.146 49 P CA 1.095 64.198 63.100 0.005 0.000 0.808 49 P CB 0.187 31.868 31.700 -0.031 0.000 0.779 50 E N -1.461 118.697 120.200 -0.070 0.000 2.472 50 E HA -0.174 4.176 4.350 -0.000 0.000 0.200 50 E C 1.009 177.416 176.600 -0.321 0.000 1.046 50 E CA 1.167 57.443 56.400 -0.207 0.000 0.871 50 E CB -0.955 28.572 29.700 -0.289 0.000 0.806 50 E HN 0.430 nan 8.360 nan 0.000 0.533 51 Y N 0.581 120.857 120.300 -0.041 0.000 2.500 51 Y HA 0.154 4.704 4.550 -0.000 0.000 0.284 51 Y C 1.198 177.041 175.900 -0.095 0.000 1.118 51 Y CA -0.447 57.616 58.100 -0.062 0.000 1.241 51 Y CB 0.524 38.959 38.460 -0.043 0.000 1.171 51 Y HN -0.091 nan 8.280 nan 0.000 0.540 52 I N 1.524 122.138 120.570 0.073 0.000 2.496 52 I HA 0.139 4.309 4.170 -0.000 0.000 0.285 52 I C 0.470 176.497 176.117 -0.150 0.000 1.080 52 I CA -0.194 61.086 61.300 -0.033 0.000 1.404 52 I CB 0.232 38.242 38.000 0.018 0.000 1.403 52 I HN 0.037 nan 8.210 nan 0.000 0.539 53 S N 4.100 119.597 115.700 -0.338 0.000 2.704 53 S HA 0.920 5.390 4.470 -0.000 0.000 0.296 53 S C -0.373 173.962 174.600 -0.442 0.000 1.138 53 S CA -0.691 57.268 58.200 -0.402 0.000 0.875 53 S CB 2.271 65.175 63.200 -0.493 0.000 1.151 53 S HN 0.730 nan 8.310 nan 0.000 0.500 54 S N -0.421 115.167 115.700 -0.187 0.000 2.596 54 S HA 0.881 5.351 4.470 -0.000 0.000 0.270 54 S C -0.995 173.745 174.600 0.234 0.000 1.155 54 S CA -1.214 57.029 58.200 0.071 0.000 0.827 54 S CB 1.693 64.918 63.200 0.043 0.000 1.130 54 S HN 1.252 nan 8.310 nan 0.000 0.467 55 R N -0.300 120.356 120.500 0.261 0.000 2.831 55 R HA 0.692 5.032 4.340 -0.000 0.000 0.266 55 R C -1.317 175.049 176.300 0.109 0.000 1.051 55 R CA -1.124 55.085 56.100 0.181 0.000 0.943 55 R CB 0.823 31.225 30.300 0.170 0.000 1.228 55 R HN 0.485 nan 8.270 nan 0.000 0.467 56 M N 1.846 121.491 119.600 0.075 0.000 2.084 56 M HA 0.399 4.879 4.480 -0.000 0.000 0.351 56 M C -0.165 176.162 176.300 0.045 0.000 1.240 56 M CA -0.703 54.630 55.300 0.054 0.000 1.083 56 M CB 1.072 33.699 32.600 0.044 0.000 1.593 56 M HN 0.887 nan 8.290 nan 0.000 0.463 57 A N 2.974 125.820 122.820 0.042 0.000 2.313 57 A HA 0.576 4.896 4.320 -0.000 0.000 0.261 57 A C 1.351 178.954 177.584 0.032 0.000 1.090 57 A CA 0.154 52.212 52.037 0.035 0.000 0.807 57 A CB -0.104 18.916 19.000 0.033 0.000 1.055 57 A HN 0.988 nan 8.150 nan 0.000 0.492 58 G N 0.435 109.254 108.800 0.031 0.000 2.442 58 G HA2 -0.042 3.918 3.960 -0.000 0.000 0.219 58 G HA3 -0.042 3.918 3.960 -0.000 0.000 0.219 58 G C 1.181 176.097 174.900 0.026 0.000 1.141 58 G CA 1.120 46.239 45.100 0.031 0.000 0.763 58 G HN 1.332 nan 8.290 nan 0.000 0.554 59 G N 0.063 108.877 108.800 0.023 0.000 3.094 59 G HA2 0.370 4.330 3.960 -0.000 0.000 0.208 59 G HA3 0.370 4.330 3.960 -0.000 0.000 0.208 59 G C 1.207 176.119 174.900 0.019 0.000 1.189 59 G CA 0.455 45.566 45.100 0.019 0.000 0.856 59 G HN 1.344 nan 8.290 nan 0.000 0.510 60 G N -0.166 108.647 108.800 0.023 0.000 2.305 60 G HA2 -0.230 3.730 3.960 -0.000 0.000 0.287 60 G HA3 -0.230 3.730 3.960 -0.000 0.000 0.287 60 G C 0.118 175.031 174.900 0.023 0.000 1.036 60 G CA 0.563 45.676 45.100 0.022 0.000 0.887 60 G HN 1.064 nan 8.290 nan 0.000 0.505 61 Q N -1.132 118.684 119.800 0.026 0.000 2.347 61 Q HA 0.662 5.002 4.340 -0.000 0.000 0.271 61 Q C -0.084 175.938 176.000 0.037 0.000 1.064 61 Q CA -1.241 54.579 55.803 0.028 0.000 0.800 61 Q CB 2.101 30.853 28.738 0.024 0.000 1.304 61 Q HN 0.181 nan 8.270 nan 0.000 0.438 62 K N 1.535 121.957 120.400 0.037 0.000 2.485 62 K HA 0.195 4.515 4.320 -0.000 0.000 0.277 62 K C -1.144 175.494 176.600 0.062 0.000 0.990 62 K CA 0.009 56.325 56.287 0.049 0.000 0.994 62 K CB 0.603 33.125 32.500 0.037 0.000 0.906 62 K HN 0.539 nan 8.250 nan 0.000 0.488 63 V N 4.973 124.944 119.914 0.093 0.000 2.569 63 V HA 0.182 4.302 4.120 -0.000 0.000 0.301 63 V C -0.401 175.808 176.094 0.191 0.000 1.044 63 V CA -1.005 61.368 62.300 0.121 0.000 0.874 63 V CB 1.463 33.353 31.823 0.111 0.000 1.002 63 V HN 0.914 nan 8.190 nan 0.000 0.424 64 C N 5.275 124.670 119.300 0.158 0.000 2.398 64 C HA 0.891 5.351 4.460 -0.000 0.000 0.364 64 C C -0.245 174.893 174.990 0.246 0.000 1.219 64 C CA -0.486 58.617 59.018 0.142 0.000 2.312 64 C CB 0.172 27.962 27.740 0.083 0.000 2.428 64 C HN 0.957 nan 8.230 nan 0.000 0.564 65 Y N -0.643 119.685 120.300 0.047 0.000 2.741 65 Y HA 0.759 5.309 4.550 -0.000 0.000 0.339 65 Y C -1.486 174.437 175.900 0.038 0.000 1.226 65 Y CA -1.490 56.632 58.100 0.037 0.000 1.072 65 Y CB 0.354 38.832 38.460 0.029 0.000 1.331 65 Y HN 0.492 nan 8.280 nan 0.000 0.453 66 I N 2.079 122.727 120.570 0.129 0.000 2.441 66 I HA 0.349 4.519 4.170 -0.000 0.000 0.295 66 I C -0.565 175.640 176.117 0.147 0.000 0.994 66 I CA -0.928 60.384 61.300 0.020 0.000 1.144 66 I CB 1.899 39.910 38.000 0.018 0.000 1.314 66 I HN 0.605 nan 8.210 nan 0.000 0.445 67 E N 3.368 123.586 120.200 0.030 0.000 2.338 67 E HA 0.117 4.467 4.350 -0.000 0.000 0.272 67 E C 1.072 177.652 176.600 -0.034 0.000 1.029 67 E CA -0.001 56.448 56.400 0.082 0.000 0.872 67 E CB 1.271 30.981 29.700 0.016 0.000 1.015 67 E HN 0.861 nan 8.360 nan 0.000 0.417 68 G N 3.353 112.197 108.800 0.074 0.000 2.556 68 G HA2 -0.371 3.589 3.960 -0.000 0.000 0.220 68 G HA3 -0.371 3.589 3.960 -0.000 0.000 0.220 68 G C 1.279 176.207 174.900 0.046 0.000 1.156 68 G CA 1.507 46.645 45.100 0.064 0.000 0.766 68 G HN 0.848 nan 8.290 nan 0.000 0.583 69 H N 0.251 119.375 119.070 0.089 0.000 2.456 69 H HA 0.075 4.631 4.556 -0.000 0.000 0.296 69 H C 2.344 177.725 175.328 0.089 0.000 1.079 69 H CA 1.170 57.270 56.048 0.087 0.000 1.322 69 H CB -0.296 29.511 29.762 0.075 0.000 1.388 69 H HN 0.299 nan 8.280 nan 0.000 0.538 70 R N 0.690 120.946 120.500 -0.408 0.000 2.073 70 R HA -0.008 4.332 4.340 -0.000 0.000 0.229 70 R C 2.674 178.957 176.300 -0.028 0.000 1.120 70 R CA 1.082 57.092 56.100 -0.150 0.000 0.967 70 R CB -0.311 29.924 30.300 -0.108 0.000 0.862 70 R HN 0.228 nan 8.270 nan 0.000 0.436 71 V N 1.781 121.657 119.914 -0.063 0.000 2.343 71 V HA -0.231 3.889 4.120 -0.000 0.000 0.247 71 V C 2.417 178.450 176.094 -0.101 0.000 1.051 71 V CA 1.616 63.863 62.300 -0.088 0.000 1.036 71 V CB -0.439 31.340 31.823 -0.073 0.000 0.654 71 V HN 0.223 nan 8.190 nan 0.000 0.451 72 I N 0.479 121.043 120.570 -0.010 0.000 2.163 72 I HA -0.253 3.917 4.170 -0.000 0.000 0.243 72 I C 2.392 178.561 176.117 0.086 0.000 1.085 72 I CA 1.588 62.934 61.300 0.076 0.000 1.347 72 I CB -0.468 37.663 38.000 0.219 0.000 1.044 72 I HN 0.366 nan 8.210 nan 0.000 0.408 73 N N 0.658 119.413 118.700 0.091 0.000 2.188 73 N HA -0.087 4.653 4.740 -0.000 0.000 0.184 73 N C 1.952 177.476 175.510 0.024 0.000 1.018 73 N CA 1.068 54.178 53.050 0.100 0.000 0.858 73 N CB -0.290 38.270 38.487 0.122 0.000 0.989 73 N HN 0.309 nan 8.380 nan 0.000 0.426 74 L N 0.750 121.947 121.223 -0.043 0.000 2.012 74 L HA -0.175 4.165 4.340 -0.000 0.000 0.210 74 L C 2.403 179.132 176.870 -0.234 0.000 1.073 74 L CA 1.351 56.107 54.840 -0.140 0.000 0.748 74 L CB -0.485 41.445 42.059 -0.215 0.000 0.891 74 L HN 0.115 nan 8.230 nan 0.000 0.431 75 A N 0.059 122.692 122.820 -0.312 0.000 1.865 75 A HA -0.236 4.084 4.320 -0.000 0.000 0.217 75 A C 2.058 179.503 177.584 -0.232 0.000 1.191 75 A CA 2.026 53.750 52.037 -0.522 0.000 0.623 75 A CB -0.677 17.576 19.000 -1.246 0.000 0.826 75 A HN 0.460 nan 8.150 nan 0.000 0.444 76 N N -0.057 118.699 118.700 0.093 0.000 2.149 76 N HA -0.132 4.608 4.740 -0.000 0.000 0.188 76 N C 1.543 177.172 175.510 0.199 0.000 1.019 76 N CA 1.435 54.712 53.050 0.379 0.000 0.857 76 N CB -0.295 38.435 38.487 0.404 0.000 0.997 76 N HN 0.489 nan 8.380 nan 0.000 0.426 77 E N 0.302 120.536 120.200 0.057 0.000 2.158 77 E HA -0.069 4.281 4.350 -0.000 0.000 0.191 77 E C 1.848 178.391 176.600 -0.096 0.000 0.982 77 E CA 0.370 56.775 56.400 0.009 0.000 0.823 77 E CB -0.175 29.522 29.700 -0.005 0.000 0.766 77 E HN 0.265 nan 8.360 nan 0.000 0.468 78 M N -0.412 119.023 119.600 -0.274 0.000 2.123 78 M HA -0.048 4.432 4.480 -0.000 0.000 0.263 78 M C 1.160 177.140 176.300 -0.534 0.000 1.069 78 M CA 1.526 56.489 55.300 -0.562 0.000 1.133 78 M CB -0.087 31.904 32.600 -1.015 0.000 1.356 78 M HN -0.007 nan 8.290 nan 0.000 0.415 79 F N -0.320 119.636 119.950 0.010 0.000 2.724 79 F HA 0.577 5.104 4.527 -0.000 0.000 0.306 79 F C 1.176 177.085 175.800 0.183 0.000 1.100 79 F CA 0.125 58.193 58.000 0.114 0.000 1.255 79 F CB -0.380 38.715 39.000 0.158 0.000 1.072 79 F HN 0.230 nan 8.300 nan 0.000 0.589 80 G N 0.319 109.323 108.800 0.339 0.000 2.675 80 G HA2 -0.265 3.695 3.960 -0.000 0.000 0.686 80 G HA3 -0.265 3.695 3.960 -0.000 0.000 0.686 80 G C 0.184 175.283 174.900 0.332 0.000 1.215 80 G CA -0.409 44.847 45.100 0.261 0.000 0.777 80 G HN 0.360 nan 8.290 nan 0.000 0.638 81 Y N -0.321 120.128 120.300 0.249 0.000 2.315 81 Y HA -0.108 4.442 4.550 -0.000 0.000 0.288 81 Y C 1.862 177.816 175.900 0.089 0.000 1.154 81 Y CA 1.944 60.162 58.100 0.197 0.000 1.229 81 Y CB -0.289 38.240 38.460 0.115 0.000 0.980 81 Y HN 0.698 nan 8.280 nan 0.000 0.540 82 N N -0.420 117.913 118.700 -0.611 0.000 2.273 82 N HA 0.261 5.001 4.740 -0.000 0.000 0.231 82 N C 1.320 176.839 175.510 0.015 0.000 1.134 82 N CA 0.222 53.033 53.050 -0.398 0.000 0.856 82 N CB 0.298 38.392 38.487 -0.655 0.000 1.068 82 N HN 0.354 nan 8.380 nan 0.000 0.510 83 G N 0.080 108.989 108.800 0.183 0.000 3.044 83 G HA2 0.084 4.044 3.960 -0.000 0.000 0.223 83 G HA3 0.084 4.044 3.960 -0.000 0.000 0.223 83 G C -0.212 174.965 174.900 0.460 0.000 1.123 83 G CA -0.378 44.925 45.100 0.338 0.000 0.765 83 G HN 0.493 nan 8.290 nan 0.000 0.546 84 W N -1.130 120.321 121.300 0.253 0.000 3.083 84 W HA 0.811 5.471 4.660 -0.000 0.000 0.333 84 W C -1.114 175.497 176.519 0.154 0.000 1.217 84 W CA -1.674 55.771 57.345 0.166 0.000 1.170 84 W CB 1.047 30.492 29.460 -0.026 0.000 1.437 84 W HN 0.194 nan 8.180 nan 0.000 0.557 85 A N 2.181 125.068 122.820 0.112 0.000 2.602 85 A HA 0.853 5.173 4.320 -0.000 0.000 0.290 85 A C -1.442 176.242 177.584 0.168 0.000 1.114 85 A CA -0.640 51.246 52.037 -0.252 0.000 0.683 85 A CB 2.076 20.759 19.000 -0.527 0.000 1.281 85 A HN 1.305 nan 8.150 nan 0.000 0.416 86 H N -0.814 118.216 119.070 -0.066 0.000 3.064 86 H HA 0.812 5.368 4.556 -0.000 0.000 0.352 86 H C -1.272 174.073 175.328 0.029 0.000 1.260 86 H CA -0.070 56.038 56.048 0.100 0.000 1.160 86 H CB 1.262 31.175 29.762 0.252 0.000 1.879 86 H HN 1.259 nan 8.280 nan 0.000 0.544 87 S N 1.814 117.506 115.700 -0.013 0.000 2.618 87 S HA 0.610 5.080 4.470 -0.000 0.000 0.277 87 S C -0.703 173.929 174.600 0.053 0.000 1.138 87 S CA -1.007 57.144 58.200 -0.082 0.000 0.844 87 S CB 1.658 64.823 63.200 -0.058 0.000 1.127 87 S HN 0.545 nan 8.310 nan 0.000 0.474 88 I N 2.754 123.344 120.570 0.033 0.000 2.307 88 I HA 0.209 4.379 4.170 -0.000 0.000 0.287 88 I C 1.651 177.816 176.117 0.082 0.000 1.054 88 I CA -0.484 60.869 61.300 0.089 0.000 1.218 88 I CB 1.323 39.363 38.000 0.066 0.000 1.398 88 I HN 1.024 nan 8.210 nan 0.000 0.475 89 T N 1.985 116.610 114.554 0.119 0.000 2.867 89 T HA -0.107 4.243 4.350 -0.000 0.000 0.268 89 T C 0.678 175.426 174.700 0.080 0.000 1.057 89 T CA 0.859 63.007 62.100 0.080 0.000 1.136 89 T CB 0.125 69.038 68.868 0.075 0.000 0.874 89 T HN 0.628 nan 8.240 nan 0.000 0.466 90 Q N -0.390 119.508 119.800 0.164 0.000 2.617 90 Q HA 0.295 4.635 4.340 -0.000 0.000 0.270 90 Q C -2.347 173.799 176.000 0.244 0.000 0.967 90 Q CA -0.658 55.242 55.803 0.163 0.000 0.887 90 Q CB 1.787 30.585 28.738 0.101 0.000 1.516 90 Q HN 0.428 nan 8.270 nan 0.000 0.395 91 Q N 2.881 122.767 119.800 0.144 0.000 2.304 91 Q HA 0.464 4.804 4.340 -0.000 0.000 0.270 91 Q C -1.836 174.207 176.000 0.073 0.000 1.035 91 Q CA -0.506 55.354 55.803 0.096 0.000 0.781 91 Q CB 1.653 30.406 28.738 0.025 0.000 1.261 91 Q HN 0.609 nan 8.270 nan 0.000 0.444 92 N N 3.421 122.164 118.700 0.072 0.000 2.346 92 N HA 0.273 5.013 4.740 -0.000 0.000 0.289 92 N C -1.404 174.096 175.510 -0.016 0.000 1.027 92 N CA -0.270 52.813 53.050 0.055 0.000 0.864 92 N CB 2.047 40.613 38.487 0.132 0.000 1.370 92 N HN 0.396 nan 8.380 nan 0.000 0.481 93 V N 4.062 123.955 119.914 -0.035 0.000 2.405 93 V HA 0.045 4.165 4.120 -0.000 0.000 0.264 93 V C 0.951 177.024 176.094 -0.035 0.000 1.048 93 V CA -0.135 62.111 62.300 -0.090 0.000 0.966 93 V CB 0.884 32.656 31.823 -0.084 0.000 1.015 93 V HN 0.649 nan 8.190 nan 0.000 0.477 94 D N 4.177 124.545 120.400 -0.053 0.000 2.144 94 D HA 0.024 4.664 4.640 -0.000 0.000 0.200 94 D C 0.187 176.630 176.300 0.239 0.000 0.978 94 D CA 1.711 55.787 54.000 0.126 0.000 0.833 94 D CB 0.148 41.117 40.800 0.280 0.000 0.961 94 D HN 0.612 nan 8.370 nan 0.000 0.470 95 F N -3.139 116.860 119.950 0.081 0.000 2.769 95 F HA 0.471 4.998 4.527 -0.000 0.000 0.313 95 F C -1.769 174.086 175.800 0.091 0.000 1.146 95 F CA -1.350 56.702 58.000 0.087 0.000 0.934 95 F CB 1.100 40.163 39.000 0.105 0.000 1.283 95 F HN -0.376 nan 8.300 nan 0.000 0.443 96 V N 2.534 122.630 119.914 0.303 0.000 2.439 96 V HA 0.374 4.494 4.120 -0.000 0.000 0.277 96 V C -1.399 174.932 176.094 0.395 0.000 1.008 96 V CA -0.432 62.020 62.300 0.252 0.000 0.846 96 V CB 1.125 33.005 31.823 0.096 0.000 1.031 96 V HN 0.748 nan 8.190 nan 0.000 0.441 97 D N 3.517 124.235 120.400 0.531 0.000 2.185 97 D HA 0.548 5.188 4.640 -0.000 0.000 0.247 97 D C -0.493 176.070 176.300 0.437 0.000 1.027 97 D CA -0.294 53.956 54.000 0.417 0.000 0.861 97 D CB 2.898 43.894 40.800 0.325 0.000 1.202 97 D HN 0.406 nan 8.370 nan 0.000 0.453 98 L N 2.105 123.471 121.223 0.239 0.000 2.318 98 L HA 0.371 4.711 4.340 -0.000 0.000 0.277 98 L C -0.103 176.780 176.870 0.021 0.000 1.008 98 L CA 0.005 54.833 54.840 -0.020 0.000 0.846 98 L CB 0.443 42.426 42.059 -0.127 0.000 1.220 98 L HN 0.272 nan 8.230 nan 0.000 0.423 99 N N 3.173 121.922 118.700 0.082 0.000 2.205 99 N HA 0.217 4.957 4.740 -0.000 0.000 0.201 99 N C -0.327 175.179 175.510 -0.007 0.000 1.128 99 N CA -0.017 53.034 53.050 0.002 0.000 0.867 99 N CB 0.379 38.783 38.487 -0.138 0.000 0.996 99 N HN 0.726 nan 8.380 nan 0.000 0.503 100 N N -1.241 117.455 118.700 -0.007 0.000 2.451 100 N HA 0.032 4.772 4.740 -0.000 0.000 0.233 100 N C 0.538 176.004 175.510 -0.073 0.000 1.718 100 N CA -0.168 52.870 53.050 -0.019 0.000 1.506 100 N CB 0.007 38.508 38.487 0.024 0.000 1.111 100 N HN -0.037 nan 8.380 nan 0.000 1.023 101 G N 0.273 109.024 108.800 -0.082 0.000 3.441 101 G HA2 0.311 4.271 3.960 -0.000 0.000 0.263 101 G HA3 0.311 4.271 3.960 -0.000 0.000 0.263 101 G C -0.183 174.580 174.900 -0.228 0.000 1.014 101 G CA -0.053 44.964 45.100 -0.138 0.000 0.833 101 G HN 0.111 nan 8.290 nan 0.000 0.514 102 K N 0.063 120.340 120.400 -0.206 0.000 2.208 102 K HA 0.639 4.959 4.320 -0.000 0.000 0.247 102 K C -1.408 174.964 176.600 -0.379 0.000 0.953 102 K CA -0.753 55.391 56.287 -0.238 0.000 0.837 102 K CB 2.038 34.484 32.500 -0.090 0.000 1.131 102 K HN 0.015 nan 8.250 nan 0.000 0.431 103 F N 1.207 121.043 119.950 -0.190 0.000 2.450 103 F HA 0.356 4.883 4.527 -0.000 0.000 0.332 103 F C -0.499 174.997 175.800 -0.506 0.000 1.093 103 F CA -0.647 57.257 58.000 -0.159 0.000 1.003 103 F CB 0.970 39.924 39.000 -0.075 0.000 1.151 103 F HN 0.323 nan 8.300 nan 0.000 0.474 104 Y N 2.006 122.505 120.300 0.332 0.000 2.326 104 Y HA 0.621 5.171 4.550 -0.000 0.000 0.331 104 Y C -0.663 175.450 175.900 0.356 0.000 0.962 104 Y CA -1.110 57.186 58.100 0.326 0.000 1.167 104 Y CB 1.610 40.266 38.460 0.326 0.000 1.148 104 Y HN 0.195 nan 8.280 nan 0.000 0.463 105 V N 2.432 122.436 119.914 0.149 0.000 2.588 105 V HA 0.841 4.961 4.120 -0.000 0.000 0.304 105 V C 0.003 175.807 176.094 -0.484 0.000 1.042 105 V CA -0.903 61.249 62.300 -0.247 0.000 0.877 105 V CB 2.068 33.786 31.823 -0.174 0.000 0.996 105 V HN 0.887 nan 8.190 nan 0.000 0.425 106 G N 2.882 111.008 108.800 -1.124 0.000 2.557 106 G HA2 0.664 4.624 3.960 -0.000 0.000 0.310 106 G HA3 0.664 4.624 3.960 -0.000 0.000 0.310 106 G C -1.411 173.095 174.900 -0.657 0.000 1.328 106 G CA -0.470 44.230 45.100 -0.666 0.000 0.945 106 G HN 0.550 nan 8.290 nan 0.000 0.494 107 V N 1.524 120.917 119.914 -0.868 0.000 2.789 107 V HA 0.595 4.715 4.120 -0.000 0.000 0.311 107 V C 0.154 175.651 176.094 -0.994 0.000 1.073 107 V CA -0.840 61.041 62.300 -0.698 0.000 0.921 107 V CB 1.732 33.306 31.823 -0.415 0.000 1.009 107 V HN 1.158 nan 8.190 nan 0.000 0.426 108 C N 2.425 121.412 119.300 -0.521 0.000 2.614 108 C HA 1.037 5.497 4.460 -0.000 0.000 0.320 108 C C 0.025 174.863 174.990 -0.253 0.000 1.200 108 C CA -0.644 58.160 59.018 -0.358 0.000 1.700 108 C CB 0.723 28.414 27.740 -0.083 0.000 2.275 108 C HN 1.286 nan 8.230 nan 0.000 0.492 109 A N 1.548 124.176 122.820 -0.321 0.000 2.475 109 A HA 0.868 5.188 4.320 -0.000 0.000 0.301 109 A C -1.391 175.969 177.584 -0.374 0.000 1.059 109 A CA -0.376 51.544 52.037 -0.194 0.000 0.710 109 A CB 0.850 19.800 19.000 -0.083 0.000 1.288 109 A HN 0.810 nan 8.150 nan 0.000 0.408 110 F N 1.456 121.437 119.950 0.051 0.000 2.426 110 F HA 0.541 5.068 4.527 -0.000 0.000 0.348 110 F C 0.022 175.871 175.800 0.082 0.000 1.124 110 F CA -0.521 57.519 58.000 0.067 0.000 1.008 110 F CB 2.156 41.191 39.000 0.057 0.000 1.139 110 F HN 0.272 nan 8.300 nan 0.000 0.452 111 V N 4.289 124.330 119.914 0.211 0.000 2.495 111 V HA 0.513 4.633 4.120 -0.000 0.000 0.298 111 V C -0.289 175.946 176.094 0.236 0.000 1.031 111 V CA -0.965 61.465 62.300 0.218 0.000 0.871 111 V CB 1.906 33.852 31.823 0.204 0.000 0.988 111 V HN 0.652 nan 8.190 nan 0.000 0.432 112 R N 2.847 123.489 120.500 0.237 0.000 2.310 112 R HA 0.700 5.040 4.340 -0.000 0.000 0.324 112 R C -1.228 175.252 176.300 0.301 0.000 0.955 112 R CA -0.320 55.924 56.100 0.239 0.000 0.830 112 R CB 1.850 32.243 30.300 0.155 0.000 1.154 112 R HN 0.597 nan 8.270 nan 0.000 0.458 113 V N 3.997 124.132 119.914 0.368 0.000 2.630 113 V HA 0.479 4.599 4.120 -0.000 0.000 0.305 113 V C -1.030 175.351 176.094 0.478 0.000 1.046 113 V CA -0.331 62.251 62.300 0.471 0.000 0.934 113 V CB 1.842 33.994 31.823 0.548 0.000 1.003 113 V HN 0.876 nan 8.190 nan 0.000 0.451 114 Q N 3.821 123.905 119.800 0.474 0.000 2.389 114 Q HA 0.516 4.856 4.340 -0.000 0.000 0.277 114 Q C -2.088 174.168 176.000 0.427 0.000 1.082 114 Q CA -0.839 55.232 55.803 0.447 0.000 0.810 114 Q CB 2.220 31.202 28.738 0.408 0.000 1.374 114 Q HN 0.697 nan 8.270 nan 0.000 0.422 115 L N 2.500 123.845 121.223 0.203 0.000 2.387 115 L HA 0.318 4.658 4.340 -0.000 0.000 0.266 115 L C 1.256 177.874 176.870 -0.420 0.000 1.059 115 L CA 0.157 54.983 54.840 -0.024 0.000 0.801 115 L CB 0.972 42.977 42.059 -0.091 0.000 1.223 115 L HN 0.772 nan 8.230 nan 0.000 0.456 116 K N -0.959 119.062 120.400 -0.633 0.000 2.442 116 K HA -0.164 4.156 4.320 -0.000 0.000 0.198 116 K C 0.685 176.841 176.600 -0.740 0.000 1.044 116 K CA 1.288 56.864 56.287 -1.184 0.000 0.948 116 K CB -0.010 32.132 32.500 -0.597 0.000 0.762 116 K HN 0.480 nan 8.250 nan 0.000 0.472 117 D N 0.400 120.525 120.400 -0.458 0.000 2.149 117 D HA -0.059 4.581 4.640 -0.000 0.000 0.201 117 D C 1.391 177.601 176.300 -0.151 0.000 0.972 117 D CA 2.066 55.922 54.000 -0.240 0.000 0.835 117 D CB 0.141 40.971 40.800 0.050 0.000 0.966 117 D HN 0.469 nan 8.370 nan 0.000 0.476 118 G N -0.781 107.943 108.800 -0.127 0.000 2.231 118 G HA2 -0.215 3.745 3.960 -0.000 0.000 0.206 118 G HA3 -0.215 3.745 3.960 -0.000 0.000 0.206 118 G C 0.364 175.360 174.900 0.159 0.000 0.996 118 G CA 0.435 45.535 45.100 -0.001 0.000 0.645 118 G HN 0.586 nan 8.290 nan 0.000 0.498 119 S N 0.301 116.064 115.700 0.104 0.000 2.584 119 S HA 0.688 5.158 4.470 -0.000 0.000 0.270 119 S C -0.197 174.483 174.600 0.134 0.000 1.346 119 S CA 0.610 58.836 58.200 0.045 0.000 1.018 119 S CB 1.132 64.365 63.200 0.055 0.000 0.899 119 S HN 1.865 nan 8.310 nan 0.000 0.542 120 Y N -2.505 117.730 120.300 -0.109 0.000 2.677 120 Y HA 0.728 5.278 4.550 -0.000 0.000 0.334 120 Y C -1.256 174.371 175.900 -0.454 0.000 1.196 120 Y CA -1.371 56.672 58.100 -0.094 0.000 1.059 120 Y CB 0.692 39.158 38.460 0.010 0.000 1.315 120 Y HN 0.831 nan 8.280 nan 0.000 0.455 121 H N 0.015 119.163 119.070 0.130 0.000 2.974 121 H HA 0.561 5.117 4.556 -0.000 0.000 0.366 121 H C -1.644 173.771 175.328 0.145 0.000 1.155 121 H CA -0.966 55.081 56.048 -0.002 0.000 1.186 121 H CB 2.597 32.182 29.762 -0.295 0.000 1.799 121 H HN 0.785 nan 8.280 nan 0.000 0.541 122 E N 2.185 122.548 120.200 0.271 0.000 2.293 122 E HA 0.342 4.692 4.350 -0.000 0.000 0.270 122 E C -1.564 175.152 176.600 0.193 0.000 0.879 122 E CA -0.705 55.837 56.400 0.236 0.000 0.756 122 E CB 2.249 32.091 29.700 0.235 0.000 1.208 122 E HN 0.553 nan 8.360 nan 0.000 0.428 123 D N 1.459 121.966 120.400 0.178 0.000 2.626 123 D HA 0.356 4.996 4.640 -0.000 0.000 0.278 123 D C -1.185 175.159 176.300 0.075 0.000 1.211 123 D CA -0.383 53.694 54.000 0.128 0.000 0.903 123 D CB 2.255 43.095 40.800 0.066 0.000 1.408 123 D HN 0.254 nan 8.370 nan 0.000 0.454 124 V N -0.560 119.337 119.914 -0.029 0.000 2.612 124 V HA 0.934 5.054 4.120 -0.000 0.000 0.301 124 V C 0.709 176.715 176.094 -0.147 0.000 1.046 124 V CA -0.659 61.472 62.300 -0.282 0.000 0.946 124 V CB 1.345 32.973 31.823 -0.326 0.000 1.003 124 V HN 0.584 nan 8.190 nan 0.000 0.459 125 G N 0.973 109.667 108.800 -0.177 0.000 2.524 125 G HA2 0.626 4.586 3.960 -0.000 0.000 0.310 125 G HA3 0.626 4.586 3.960 -0.000 0.000 0.310 125 G C -2.177 172.703 174.900 -0.033 0.000 1.279 125 G CA -0.574 44.488 45.100 -0.064 0.000 0.974 125 G HN 0.602 nan 8.290 nan 0.000 0.484 126 Y N -0.022 120.215 120.300 -0.105 0.000 2.485 126 Y HA 0.673 5.223 4.550 -0.000 0.000 0.345 126 Y C 0.362 176.218 175.900 -0.074 0.000 0.998 126 Y CA -0.479 57.565 58.100 -0.092 0.000 1.059 126 Y CB 2.665 41.086 38.460 -0.065 0.000 1.234 126 Y HN 0.766 nan 8.280 nan 0.000 0.461 127 G N 2.694 111.256 108.800 -0.396 0.000 2.590 127 G HA2 0.601 4.561 3.960 -0.000 0.000 0.310 127 G HA3 0.601 4.561 3.960 -0.000 0.000 0.310 127 G C -2.149 172.646 174.900 -0.175 0.000 1.347 127 G CA -0.630 44.342 45.100 -0.213 0.000 0.963 127 G HN 0.538 nan 8.290 nan 0.000 0.494 128 V N 0.612 120.510 119.914 -0.028 0.000 2.735 128 V HA 0.814 4.934 4.120 -0.000 0.000 0.310 128 V C -0.199 175.891 176.094 -0.007 0.000 1.061 128 V CA -0.882 61.433 62.300 0.025 0.000 0.913 128 V CB 2.129 34.035 31.823 0.138 0.000 1.005 128 V HN 0.783 nan 8.190 nan 0.000 0.428 129 S N 2.943 118.638 115.700 -0.009 0.000 2.750 129 S HA 0.532 5.002 4.470 -0.000 0.000 0.276 129 S C -1.123 173.456 174.600 -0.036 0.000 1.165 129 S CA -0.537 57.645 58.200 -0.029 0.000 1.047 129 S CB 0.826 63.989 63.200 -0.062 0.000 1.056 129 S HN 0.820 nan 8.310 nan 0.000 0.481 130 E N 2.047 122.218 120.200 -0.048 0.000 2.224 130 E HA 0.587 4.937 4.350 -0.000 0.000 0.265 130 E C 0.647 177.101 176.600 -0.244 0.000 0.878 130 E CA -0.523 55.774 56.400 -0.171 0.000 0.759 130 E CB 1.674 31.458 29.700 0.140 0.000 1.164 130 E HN 0.913 nan 8.360 nan 0.000 0.414 131 G N 2.567 111.034 108.800 -0.554 0.000 2.254 131 G HA2 -0.249 3.711 3.960 -0.000 0.000 0.225 131 G HA3 -0.249 3.711 3.960 -0.000 0.000 0.225 131 G C 0.319 175.138 174.900 -0.136 0.000 1.003 131 G CA -0.366 44.579 45.100 -0.259 0.000 0.622 131 G HN 0.391 nan 8.290 nan 0.000 0.507 132 L N 0.297 121.465 121.223 -0.092 0.000 2.476 132 L HA 0.326 4.666 4.340 -0.000 0.000 0.264 132 L C 1.730 178.644 176.870 0.073 0.000 1.224 132 L CA 0.160 55.000 54.840 0.000 0.000 0.821 132 L CB 0.361 42.428 42.059 0.014 0.000 1.101 132 L HN 0.061 nan 8.230 nan 0.000 0.488 133 K N -0.092 120.366 120.400 0.098 0.000 2.353 133 K HA 0.073 4.393 4.320 -0.000 0.000 0.195 133 K C 0.403 177.187 176.600 0.306 0.000 1.031 133 K CA 0.034 56.409 56.287 0.147 0.000 1.079 133 K CB 0.701 33.240 32.500 0.065 0.000 0.857 133 K HN 0.462 nan 8.250 nan 0.000 0.535 134 S N 1.522 117.344 115.700 0.202 0.000 2.452 134 S HA 0.140 4.610 4.470 -0.000 0.000 0.284 134 S C 0.871 175.426 174.600 -0.075 0.000 1.171 134 S CA -0.451 57.806 58.200 0.095 0.000 1.064 134 S CB 1.295 64.505 63.200 0.018 0.000 0.967 134 S HN 0.147 nan 8.310 nan 0.000 0.484 135 K N 4.201 124.365 120.400 -0.394 0.000 2.001 135 K HA -0.071 4.249 4.320 -0.000 0.000 0.208 135 K C 2.140 178.495 176.600 -0.410 0.000 1.048 135 K CA 1.406 57.138 56.287 -0.925 0.000 0.932 135 K CB -0.500 31.424 32.500 -0.960 0.000 0.715 135 K HN 0.754 nan 8.250 nan 0.000 0.437 136 A N 1.642 124.316 122.820 -0.244 0.000 1.873 136 A HA -0.192 4.128 4.320 -0.000 0.000 0.218 136 A C 2.073 179.584 177.584 -0.122 0.000 1.193 136 A CA 1.417 53.363 52.037 -0.152 0.000 0.629 136 A CB -0.743 18.199 19.000 -0.097 0.000 0.826 136 A HN 0.305 nan 8.150 nan 0.000 0.447 137 L N -0.121 121.044 121.223 -0.096 0.000 2.131 137 L HA -0.118 4.222 4.340 -0.000 0.000 0.210 137 L C 2.729 179.551 176.870 -0.080 0.000 1.092 137 L CA 2.069 56.868 54.840 -0.068 0.000 0.759 137 L CB -1.502 40.535 42.059 -0.038 0.000 0.903 137 L HN 0.387 nan 8.230 nan 0.000 0.435 138 S N -0.256 115.379 115.700 -0.109 0.000 2.355 138 S HA -0.111 4.359 4.470 -0.000 0.000 0.222 138 S C 1.899 176.423 174.600 -0.128 0.000 1.031 138 S CA 0.649 58.784 58.200 -0.108 0.000 0.993 138 S CB -0.102 63.031 63.200 -0.113 0.000 0.859 138 S HN 0.184 nan 8.310 nan 0.000 0.453 139 L N 2.021 123.148 121.223 -0.159 0.000 2.017 139 L HA -0.073 4.267 4.340 -0.000 0.000 0.208 139 L C 2.484 179.283 176.870 -0.117 0.000 1.073 139 L CA 1.800 56.550 54.840 -0.149 0.000 0.745 139 L CB -1.344 40.624 42.059 -0.152 0.000 0.894 139 L HN 0.431 nan 8.230 nan 0.000 0.432 140 E N -0.283 119.858 120.200 -0.098 0.000 2.058 140 E HA -0.305 4.045 4.350 -0.000 0.000 0.194 140 E C 2.284 178.842 176.600 -0.069 0.000 0.997 140 E CA 1.776 58.132 56.400 -0.074 0.000 0.801 140 E CB -0.074 29.590 29.700 -0.059 0.000 0.746 140 E HN 0.415 nan 8.360 nan 0.000 0.450 141 K N -0.019 120.339 120.400 -0.070 0.000 2.025 141 K HA -0.129 4.191 4.320 -0.000 0.000 0.207 141 K C 2.093 178.645 176.600 -0.079 0.000 1.049 141 K CA 1.183 57.433 56.287 -0.061 0.000 0.933 141 K CB -0.213 32.255 32.500 -0.053 0.000 0.714 141 K HN 0.183 nan 8.250 nan 0.000 0.438 142 A N 1.678 124.433 122.820 -0.108 0.000 1.898 142 A HA -0.139 4.181 4.320 -0.000 0.000 0.216 142 A C 2.096 179.583 177.584 -0.162 0.000 1.181 142 A CA 1.314 53.260 52.037 -0.151 0.000 0.620 142 A CB -0.437 18.444 19.000 -0.199 0.000 0.819 142 A HN 0.341 nan 8.150 nan 0.000 0.442 143 R N -0.043 120.375 120.500 -0.137 0.000 2.073 143 R HA -0.102 4.238 4.340 -0.000 0.000 0.234 143 R C 2.167 178.419 176.300 -0.081 0.000 1.134 143 R CA 1.602 57.632 56.100 -0.117 0.000 0.952 143 R CB -0.362 29.884 30.300 -0.091 0.000 0.850 143 R HN 0.492 nan 8.270 nan 0.000 0.433 144 K N 0.861 121.225 120.400 -0.059 0.000 2.097 144 K HA -0.142 4.178 4.320 -0.000 0.000 0.205 144 K C 1.997 178.580 176.600 -0.028 0.000 1.050 144 K CA 1.306 57.575 56.287 -0.029 0.000 0.938 144 K CB -0.010 32.480 32.500 -0.017 0.000 0.718 144 K HN 0.305 nan 8.250 nan 0.000 0.442 145 E N 0.624 120.794 120.200 -0.049 0.000 2.152 145 E HA -0.123 4.227 4.350 -0.000 0.000 0.192 145 E C 2.054 178.620 176.600 -0.056 0.000 0.983 145 E CA 0.738 57.111 56.400 -0.045 0.000 0.818 145 E CB -0.037 29.630 29.700 -0.055 0.000 0.758 145 E HN 0.308 nan 8.360 nan 0.000 0.467 146 A N 0.981 123.741 122.820 -0.100 0.000 1.883 146 A HA -0.167 4.153 4.320 -0.000 0.000 0.217 146 A C 2.493 180.037 177.584 -0.066 0.000 1.186 146 A CA 1.271 53.233 52.037 -0.126 0.000 0.624 146 A CB -0.740 18.128 19.000 -0.219 0.000 0.822 146 A HN 0.112 nan 8.150 nan 0.000 0.444 147 V N -0.386 119.507 119.914 -0.034 0.000 2.261 147 V HA -0.245 3.875 4.120 -0.000 0.000 0.246 147 V C 2.767 178.885 176.094 0.039 0.000 1.047 147 V CA 2.561 64.873 62.300 0.021 0.000 1.015 147 V CB -1.317 30.537 31.823 0.052 0.000 0.642 147 V HN 0.607 nan 8.190 nan 0.000 0.446 148 T N -0.585 113.987 114.554 0.031 0.000 2.746 148 T HA -0.233 4.117 4.350 -0.000 0.000 0.267 148 T C 1.732 176.444 174.700 0.021 0.000 1.039 148 T CA 1.874 63.995 62.100 0.035 0.000 1.142 148 T CB -0.402 68.490 68.868 0.040 0.000 0.866 148 T HN 0.577 nan 8.240 nan 0.000 0.444 149 D N 0.642 121.045 120.400 0.006 0.000 2.117 149 D HA -0.042 4.598 4.640 -0.000 0.000 0.197 149 D C 2.311 178.615 176.300 0.007 0.000 0.987 149 D CA 1.393 55.395 54.000 0.003 0.000 0.829 149 D CB -0.646 40.152 40.800 -0.005 0.000 0.961 149 D HN 0.386 nan 8.370 nan 0.000 0.460 150 G N 0.281 109.082 108.800 0.002 0.000 2.402 150 G HA2 -0.215 3.745 3.960 -0.000 0.000 0.216 150 G HA3 -0.215 3.745 3.960 -0.000 0.000 0.216 150 G C 1.535 176.464 174.900 0.049 0.000 1.162 150 G CA 0.869 45.975 45.100 0.011 0.000 0.777 150 G HN 0.362 nan 8.290 nan 0.000 0.539 151 L N 0.664 121.919 121.223 0.053 0.000 2.042 151 L HA 0.036 4.376 4.340 -0.000 0.000 0.210 151 L C 2.624 179.513 176.870 0.031 0.000 1.076 151 L CA 1.984 56.850 54.840 0.044 0.000 0.749 151 L CB -0.520 41.511 42.059 -0.046 0.000 0.893 151 L HN 0.137 nan 8.230 nan 0.000 0.432 152 K N -0.714 119.697 120.400 0.017 0.000 2.025 152 K HA -0.128 4.192 4.320 -0.000 0.000 0.207 152 K C 2.169 178.775 176.600 0.011 0.000 1.049 152 K CA 1.650 57.942 56.287 0.008 0.000 0.933 152 K CB -0.195 32.315 32.500 0.016 0.000 0.714 152 K HN 0.357 nan 8.250 nan 0.000 0.438 153 R N 0.493 121.002 120.500 0.014 0.000 2.096 153 R HA -0.095 4.245 4.340 -0.000 0.000 0.235 153 R C 2.398 178.699 176.300 0.002 0.000 1.127 153 R CA 1.220 57.322 56.100 0.003 0.000 0.968 153 R CB -0.385 29.918 30.300 0.004 0.000 0.861 153 R HN 0.185 nan 8.270 nan 0.000 0.440 154 A N 1.266 124.112 122.820 0.043 0.000 1.877 154 A HA -0.135 4.185 4.320 -0.000 0.000 0.216 154 A C 2.026 179.640 177.584 0.050 0.000 1.186 154 A CA 1.053 53.132 52.037 0.070 0.000 0.620 154 A CB -0.358 18.739 19.000 0.162 0.000 0.822 154 A HN 0.090 nan 8.150 nan 0.000 0.443 155 L N 0.090 121.376 121.223 0.106 0.000 2.131 155 L HA -0.108 4.232 4.340 -0.000 0.000 0.210 155 L C 2.502 179.433 176.870 0.103 0.000 1.092 155 L CA 1.514 56.469 54.840 0.192 0.000 0.759 155 L CB -1.164 40.944 42.059 0.082 0.000 0.903 155 L HN 0.402 nan 8.230 nan 0.000 0.435 156 R N -1.081 119.410 120.500 -0.015 0.000 2.139 156 R HA -0.163 4.177 4.340 -0.000 0.000 0.243 156 R C 2.184 178.399 176.300 -0.141 0.000 1.145 156 R CA 1.464 57.524 56.100 -0.067 0.000 0.976 156 R CB -0.504 29.748 30.300 -0.080 0.000 0.866 156 R HN 0.331 nan 8.270 nan 0.000 0.449 157 S N 0.581 116.102 115.700 -0.299 0.000 2.419 157 S HA -0.113 4.357 4.470 -0.000 0.000 0.235 157 S C 1.448 175.693 174.600 -0.592 0.000 1.019 157 S CA 1.189 59.015 58.200 -0.623 0.000 0.982 157 S CB -0.236 62.231 63.200 -1.223 0.000 0.789 157 S HN 0.278 nan 8.310 nan 0.000 0.490 158 F N 1.373 121.225 119.950 -0.163 0.000 2.558 158 F HA 0.268 4.795 4.527 -0.000 0.000 0.298 158 F C 1.597 177.378 175.800 -0.032 0.000 1.119 158 F CA 0.445 58.442 58.000 -0.004 0.000 1.451 158 F CB 0.101 39.205 39.000 0.174 0.000 1.091 158 F HN 0.346 nan 8.300 nan 0.000 0.563 159 G N -0.802 108.035 108.800 0.061 0.000 2.356 159 G HA2 -0.101 3.859 3.960 -0.000 0.000 0.300 159 G HA3 -0.101 3.859 3.960 -0.000 0.000 0.300 159 G C -0.209 174.643 174.900 -0.080 0.000 1.331 159 G CA -0.606 44.485 45.100 -0.016 0.000 0.905 159 G HN -0.169 nan 8.290 nan 0.000 0.587 160 N N -0.010 118.622 118.700 -0.115 0.000 2.084 160 N HA -0.138 4.602 4.740 -0.000 0.000 0.190 160 N C 2.649 178.039 175.510 -0.199 0.000 1.030 160 N CA 1.862 54.807 53.050 -0.176 0.000 0.849 160 N CB -0.481 37.899 38.487 -0.179 0.000 1.012 160 N HN 0.882 nan 8.380 nan 0.000 0.423 161 A N 0.628 123.339 122.820 -0.181 0.000 2.139 161 A HA -0.083 4.237 4.320 -0.000 0.000 0.221 161 A C 1.649 179.081 177.584 -0.254 0.000 1.159 161 A CA 0.971 52.871 52.037 -0.228 0.000 0.662 161 A CB -0.189 18.680 19.000 -0.218 0.000 0.796 161 A HN 0.172 nan 8.150 nan 0.000 0.463 162 L N -1.878 119.238 121.223 -0.178 0.000 2.818 162 L HA 0.287 4.627 4.340 -0.000 0.000 0.243 162 L C 1.412 178.203 176.870 -0.131 0.000 1.185 162 L CA 1.253 56.004 54.840 -0.148 0.000 0.988 162 L CB -0.519 41.520 42.059 -0.034 0.000 1.292 162 L HN 0.617 nan 8.230 nan 0.000 0.519 163 G N 0.069 108.768 108.800 -0.168 0.000 2.211 163 G HA2 -0.277 3.683 3.960 -0.000 0.000 0.201 163 G HA3 -0.277 3.683 3.960 -0.000 0.000 0.201 163 G C 1.030 175.840 174.900 -0.150 0.000 0.997 163 G CA 0.332 45.342 45.100 -0.149 0.000 0.652 163 G HN 0.373 nan 8.290 nan 0.000 0.500 164 N N 0.457 119.065 118.700 -0.154 0.000 2.364 164 N HA -0.159 4.581 4.740 -0.000 0.000 0.183 164 N C 2.540 177.933 175.510 -0.196 0.000 1.022 164 N CA 2.065 55.026 53.050 -0.148 0.000 0.883 164 N CB -0.312 38.097 38.487 -0.130 0.000 0.965 164 N HN 0.838 nan 8.380 nan 0.000 0.438 165 C N -0.201 118.909 119.300 -0.317 0.000 2.446 165 C HA 0.077 4.537 4.460 -0.000 0.000 0.277 165 C C 2.505 177.230 174.990 -0.441 0.000 1.275 165 C CA -0.490 58.220 59.018 -0.514 0.000 1.727 165 C CB -1.504 25.644 27.740 -0.985 0.000 2.010 165 C HN 0.368 nan 8.230 nan 0.000 0.486 166 I N 2.537 122.917 120.570 -0.317 0.000 2.354 166 I HA -0.178 3.992 4.170 -0.000 0.000 0.258 166 I C 1.878 178.025 176.117 0.050 0.000 1.111 166 I CA 1.974 63.243 61.300 -0.050 0.000 1.390 166 I CB -0.432 37.558 38.000 -0.017 0.000 1.072 166 I HN 0.561 nan 8.210 nan 0.000 0.441 167 L N -1.713 119.513 121.223 0.004 0.000 2.808 167 L HA 0.362 4.702 4.340 -0.000 0.000 0.246 167 L C 0.395 177.290 176.870 0.042 0.000 1.153 167 L CA 0.017 54.878 54.840 0.035 0.000 0.956 167 L CB -1.387 40.679 42.059 0.012 0.000 1.270 167 L HN -0.011 nan 8.230 nan 0.000 0.528 168 D N 1.908 122.337 120.400 0.047 0.000 2.374 168 D HA 0.097 4.737 4.640 -0.000 0.000 0.240 168 D C 1.067 177.441 176.300 0.124 0.000 1.229 168 D CA 0.205 54.243 54.000 0.064 0.000 0.895 168 D CB 1.150 41.970 40.800 0.033 0.000 1.046 168 D HN 0.153 nan 8.370 nan 0.000 0.498 169 K N 2.203 122.649 120.400 0.077 0.000 2.160 169 K HA -0.162 4.158 4.320 -0.000 0.000 0.206 169 K C 1.009 177.647 176.600 0.062 0.000 1.047 169 K CA 1.265 57.591 56.287 0.065 0.000 0.930 169 K CB 0.224 32.747 32.500 0.038 0.000 0.720 169 K HN 0.476 nan 8.250 nan 0.000 0.450 170 D N -0.266 120.176 120.400 0.070 0.000 2.183 170 D HA -0.152 4.488 4.640 -0.000 0.000 0.203 170 D C 1.722 178.067 176.300 0.076 0.000 0.969 170 D CA 0.934 54.968 54.000 0.057 0.000 0.842 170 D CB -0.086 40.745 40.800 0.051 0.000 0.957 170 D HN 0.279 nan 8.370 nan 0.000 0.484 171 Y N 1.637 121.932 120.300 -0.008 0.000 2.220 171 Y HA -0.059 4.491 4.550 -0.000 0.000 0.291 171 Y C 2.177 178.072 175.900 -0.007 0.000 1.129 171 Y CA 0.990 59.085 58.100 -0.010 0.000 1.161 171 Y CB -0.401 38.051 38.460 -0.014 0.000 0.997 171 Y HN -0.167 nan 8.280 nan 0.000 0.522 172 L N 0.119 121.330 121.223 -0.020 0.000 2.012 172 L HA -0.238 4.102 4.340 -0.000 0.000 0.210 172 L C 2.763 179.549 176.870 -0.141 0.000 1.073 172 L CA 1.861 56.632 54.840 -0.115 0.000 0.748 172 L CB -0.610 41.469 42.059 0.032 0.000 0.891 172 L HN 0.171 nan 8.230 nan 0.000 0.431 173 R N 0.161 120.618 120.500 -0.071 0.000 2.097 173 R HA -0.219 4.121 4.340 -0.000 0.000 0.236 173 R C 2.541 178.789 176.300 -0.087 0.000 1.135 173 R CA 2.046 58.112 56.100 -0.058 0.000 0.934 173 R CB -0.346 29.939 30.300 -0.025 0.000 0.846 173 R HN 0.357 nan 8.270 nan 0.000 0.431 174 S N -0.287 115.350 115.700 -0.104 0.000 2.555 174 S HA -0.035 4.435 4.470 -0.000 0.000 0.230 174 S C 1.827 176.328 174.600 -0.165 0.000 0.978 174 S CA 0.491 58.626 58.200 -0.108 0.000 0.934 174 S CB -0.100 63.054 63.200 -0.077 0.000 0.766 174 S HN 0.402 nan 8.310 nan 0.000 0.533 175 L N 0.968 122.040 121.223 -0.253 0.000 2.162 175 L HA 0.077 4.417 4.340 -0.000 0.000 0.205 175 L C 2.495 179.273 176.870 -0.154 0.000 1.086 175 L CA 0.716 55.392 54.840 -0.274 0.000 0.778 175 L CB -0.472 41.338 42.059 -0.414 0.000 0.928 175 L HN 0.384 nan 8.230 nan 0.000 0.446 176 N N 0.650 119.276 118.700 -0.123 0.000 2.223 176 N HA -0.168 4.572 4.740 -0.000 0.000 0.185 176 N C 0.881 176.354 175.510 -0.061 0.000 1.016 176 N CA 1.023 54.027 53.050 -0.077 0.000 0.863 176 N CB 0.046 38.498 38.487 -0.058 0.000 0.983 176 N HN 0.307 nan 8.380 nan 0.000 0.429 177 K N 0.814 121.175 120.400 -0.064 0.000 2.836 177 K HA 0.165 4.485 4.320 -0.000 0.000 0.236 177 K C -0.003 176.569 176.600 -0.047 0.000 1.015 177 K CA 0.178 56.436 56.287 -0.048 0.000 1.194 177 K CB 0.175 32.649 32.500 -0.043 0.000 1.002 177 K HN 0.128 nan 8.250 nan 0.000 0.479 178 L N 0.709 121.901 121.223 -0.052 0.000 2.301 178 L HA 0.464 4.804 4.340 -0.000 0.000 0.264 178 L C -2.189 174.659 176.870 -0.037 0.000 1.016 178 L CA -2.560 52.253 54.840 -0.045 0.000 0.821 178 L CB 1.367 43.393 42.059 -0.055 0.000 1.346 178 L HN -0.035 nan 8.230 nan 0.000 0.429 179 P HA 0.119 nan 4.420 nan 0.000 0.269 179 P C -0.484 176.799 177.300 -0.028 0.000 1.209 179 P CA -0.391 62.693 63.100 -0.026 0.000 0.776 179 P CB 0.460 32.146 31.700 -0.023 0.000 0.876 180 R N 2.215 122.700 120.500 -0.025 0.000 2.944 180 R HA 0.060 4.399 4.340 -0.000 0.000 0.279 180 R C -0.288 175.996 176.300 -0.026 0.000 1.048 180 R CA 0.274 56.359 56.100 -0.025 0.000 1.196 180 R CB 0.252 30.540 30.300 -0.019 0.000 1.134 180 R HN 0.604 nan 8.270 nan 0.000 0.525 181 Q N 2.591 122.375 119.800 -0.027 0.000 2.268 181 Q HA 0.246 4.586 4.340 -0.000 0.000 0.266 181 Q C -1.029 174.954 176.000 -0.028 0.000 1.006 181 Q CA -0.704 55.081 55.803 -0.029 0.000 0.824 181 Q CB 1.395 30.111 28.738 -0.037 0.000 1.306 181 Q HN 0.623 nan 8.270 nan 0.000 0.424 182 L N 2.438 123.646 121.223 -0.025 0.000 2.455 182 L HA 0.519 4.859 4.340 -0.000 0.000 0.272 182 L C -1.949 174.905 176.870 -0.027 0.000 1.174 182 L CA -1.625 53.202 54.840 -0.022 0.000 0.869 182 L CB -0.333 41.715 42.059 -0.018 0.000 1.130 182 L HN 0.424 nan 8.230 nan 0.000 0.474 183 P HA 0.066 nan 4.420 nan 0.000 0.264 183 P C 0.038 177.322 177.300 -0.027 0.000 1.236 183 P CA -0.243 62.840 63.100 -0.027 0.000 0.811 183 P CB 0.898 32.587 31.700 -0.018 0.000 0.840 184 L N 3.293 124.494 121.223 -0.036 0.000 2.628 184 L HA -0.094 4.246 4.340 -0.000 0.000 0.292 184 L C 0.920 177.776 176.870 -0.024 0.000 1.250 184 L CA 0.405 55.225 54.840 -0.034 0.000 0.892 184 L CB 0.356 42.388 42.059 -0.045 0.000 1.138 184 L HN 0.369 nan 8.230 nan 0.000 0.502 185 E N 3.759 123.947 120.200 -0.020 0.000 2.360 185 E HA 0.128 4.478 4.350 -0.000 0.000 0.269 185 E C -0.571 176.020 176.600 -0.014 0.000 1.022 185 E CA -0.255 56.136 56.400 -0.015 0.000 0.887 185 E CB 1.311 31.003 29.700 -0.013 0.000 0.990 185 E HN 0.328 nan 8.360 nan 0.000 0.426 186 V N 3.715 123.621 119.914 -0.012 0.000 2.372 186 V HA -0.031 4.089 4.120 -0.000 0.000 0.261 186 V C 0.357 176.446 176.094 -0.009 0.000 1.055 186 V CA -0.475 61.819 62.300 -0.010 0.000 0.930 186 V CB 0.687 32.503 31.823 -0.012 0.000 1.031 186 V HN 0.469 nan 8.190 nan 0.000 0.479 187 D N 5.494 125.890 120.400 -0.007 0.000 2.435 187 D HA 0.106 4.746 4.640 -0.000 0.000 0.230 187 D C 0.738 177.036 176.300 -0.004 0.000 1.215 187 D CA -0.058 53.939 54.000 -0.006 0.000 0.947 187 D CB 0.617 41.414 40.800 -0.005 0.000 1.048 187 D HN 0.502 nan 8.370 nan 0.000 0.512 188 L N 3.233 124.453 121.223 -0.005 0.000 2.682 188 L HA 0.033 4.373 4.340 -0.000 0.000 0.240 188 L C 1.833 178.701 176.870 -0.004 0.000 1.178 188 L CA -0.199 54.638 54.840 -0.004 0.000 0.970 188 L CB -0.524 41.532 42.059 -0.006 0.000 1.179 188 L HN 0.296 nan 8.230 nan 0.000 0.435 189 T N 0.411 114.963 114.554 -0.003 0.000 2.443 189 T HA -0.231 4.119 4.350 -0.000 0.000 0.248 189 T C 1.625 176.324 174.700 -0.002 0.000 1.247 189 T CA 1.413 63.512 62.100 -0.002 0.000 1.261 189 T CB -0.079 68.788 68.868 -0.002 0.000 0.867 189 T HN 0.350 nan 8.240 nan 0.000 0.394 190 K N 1.740 122.139 120.400 -0.001 0.000 2.585 190 K HA 0.245 4.565 4.320 -0.000 0.000 0.194 190 K C 0.829 177.428 176.600 -0.000 0.000 1.037 190 K CA -0.182 56.105 56.287 -0.000 0.000 0.964 190 K CB -0.328 32.172 32.500 0.002 0.000 0.787 190 K HN 0.385 nan 8.250 nan 0.000 0.488 191 A N 2.797 125.616 122.820 -0.001 0.000 2.603 191 A HA -0.143 4.177 4.320 -0.000 0.000 0.235 191 A C 0.228 177.810 177.584 -0.003 0.000 1.035 191 A CA 0.217 52.253 52.037 -0.002 0.000 0.755 191 A CB -0.077 18.921 19.000 -0.003 0.000 0.954 191 A HN 0.343 nan 8.150 nan 0.000 0.511 192 K N 1.989 122.387 120.400 -0.003 0.000 2.447 192 K HA 0.107 4.427 4.320 -0.000 0.000 0.281 192 K C 0.496 177.092 176.600 -0.005 0.000 1.031 192 K CA 0.427 56.712 56.287 -0.004 0.000 1.019 192 K CB 0.189 32.686 32.500 -0.005 0.000 0.918 192 K HN 0.722 nan 8.250 nan 0.000 0.476 193 R N 2.367 122.864 120.500 -0.006 0.000 2.487 193 R HA 0.120 4.460 4.340 -0.000 0.000 0.272 193 R C 0.076 176.372 176.300 -0.007 0.000 0.928 193 R CA -0.161 55.935 56.100 -0.006 0.000 1.077 193 R CB 0.876 31.173 30.300 -0.005 0.000 1.265 193 R HN 0.585 nan 8.270 nan 0.000 0.537 194 Q N -0.070 119.726 119.800 -0.007 0.000 2.387 194 Q HA 0.177 4.517 4.340 -0.000 0.000 0.273 194 Q C -0.474 175.520 176.000 -0.010 0.000 1.089 194 Q CA -0.601 55.197 55.803 -0.008 0.000 0.824 194 Q CB 2.177 30.910 28.738 -0.008 0.000 1.367 194 Q HN -0.071 nan 8.270 nan 0.000 0.443 195 D N 0.444 120.838 120.400 -0.010 0.000 2.110 195 D HA -0.045 4.595 4.640 -0.000 0.000 0.202 195 D C 0.675 176.967 176.300 -0.013 0.000 0.975 195 D CA 0.525 54.518 54.000 -0.012 0.000 0.839 195 D CB 0.197 40.991 40.800 -0.011 0.000 0.996 195 D HN 0.258 nan 8.370 nan 0.000 0.464 196 L N 1.632 122.848 121.223 -0.012 0.000 2.581 196 L HA -0.105 4.235 4.340 -0.000 0.000 0.299 196 L C 0.155 177.018 176.870 -0.012 0.000 1.261 196 L CA 1.266 56.099 54.840 -0.012 0.000 0.866 196 L CB 0.150 42.202 42.059 -0.012 0.000 1.113 196 L HN 0.121 nan 8.230 nan 0.000 0.514 197 E N 5.324 125.517 120.200 -0.011 0.000 3.284 197 E HA 0.192 4.542 4.350 -0.000 0.000 0.277 197 E C -1.911 174.686 176.600 -0.004 0.000 1.218 197 E CA -1.351 55.043 56.400 -0.010 0.000 0.925 197 E CB 0.938 30.629 29.700 -0.015 0.000 1.409 197 E HN 0.384 nan 8.360 nan 0.000 0.388 198 P HA -0.263 nan 4.420 nan 0.000 0.219 198 P C 1.534 178.838 177.300 0.008 0.000 1.151 198 P CA 1.752 64.850 63.100 -0.003 0.000 0.850 198 P CB 0.305 32.002 31.700 -0.006 0.000 0.784 199 S N -2.462 113.244 115.700 0.011 0.000 2.439 199 S HA -0.027 4.443 4.470 -0.000 0.000 0.224 199 S C 1.871 176.487 174.600 0.027 0.000 1.029 199 S CA 0.660 58.872 58.200 0.020 0.000 0.946 199 S CB -1.296 61.915 63.200 0.018 0.000 0.797 199 S HN -0.036 nan 8.310 nan 0.000 0.504 200 V N 2.349 122.273 119.914 0.017 0.000 2.283 200 V HA -0.070 4.050 4.120 -0.000 0.000 0.243 200 V C 2.856 178.971 176.094 0.035 0.000 1.039 200 V CA 2.155 64.465 62.300 0.017 0.000 1.016 200 V CB -0.943 30.875 31.823 -0.007 0.000 0.650 200 V HN 0.558 nan 8.190 nan 0.000 0.449 201 E N 0.374 120.591 120.200 0.029 0.000 2.267 201 E HA -0.216 4.134 4.350 -0.000 0.000 0.197 201 E C 2.024 178.672 176.600 0.080 0.000 0.998 201 E CA 1.438 57.865 56.400 0.044 0.000 0.830 201 E CB -0.148 29.561 29.700 0.014 0.000 0.751 201 E HN 0.646 nan 8.360 nan 0.000 0.491 202 E N -0.287 119.953 120.200 0.067 0.000 2.005 202 E HA -0.147 4.203 4.350 -0.000 0.000 0.191 202 E C 2.042 178.720 176.600 0.130 0.000 0.987 202 E CA 0.877 57.334 56.400 0.095 0.000 0.814 202 E CB -0.317 29.419 29.700 0.060 0.000 0.772 202 E HN 0.362 nan 8.360 nan 0.000 0.453 203 A N 1.911 124.782 122.820 0.085 0.000 1.884 203 A HA -0.253 4.067 4.320 -0.000 0.000 0.219 203 A C 2.133 179.759 177.584 0.070 0.000 1.197 203 A CA 1.864 53.944 52.037 0.071 0.000 0.637 203 A CB -0.702 18.333 19.000 0.058 0.000 0.827 203 A HN 0.128 nan 8.150 nan 0.000 0.450 204 R N -1.978 118.569 120.500 0.079 0.000 2.293 204 R HA -0.161 4.178 4.340 -0.000 0.000 0.219 204 R C 1.742 178.093 176.300 0.084 0.000 1.091 204 R CA 1.611 57.753 56.100 0.070 0.000 1.004 204 R CB -0.326 30.015 30.300 0.068 0.000 0.865 204 R HN 0.710 nan 8.270 nan 0.000 0.469 205 Y N 0.617 120.923 120.300 0.011 0.000 2.448 205 Y HA 0.077 4.627 4.550 -0.000 0.000 0.289 205 Y C 1.447 177.353 175.900 0.010 0.000 1.114 205 Y CA 0.937 59.043 58.100 0.009 0.000 1.235 205 Y CB 0.053 38.517 38.460 0.007 0.000 1.045 205 Y HN 0.052 nan 8.280 nan 0.000 0.554 206 N N -0.369 118.259 118.700 -0.120 0.000 2.376 206 N HA -0.115 4.625 4.740 -0.000 0.000 0.177 206 N C 2.017 177.447 175.510 -0.133 0.000 1.024 206 N CA 1.193 54.146 53.050 -0.163 0.000 0.893 206 N CB -0.408 38.065 38.487 -0.023 0.000 0.980 206 N HN 0.451 nan 8.380 nan 0.000 0.439 207 S N -0.132 115.521 115.700 -0.077 0.000 2.469 207 S HA -0.078 4.392 4.470 -0.000 0.000 0.238 207 S C 1.804 176.360 174.600 -0.073 0.000 0.998 207 S CA 0.488 58.658 58.200 -0.049 0.000 0.957 207 S CB -0.544 62.650 63.200 -0.010 0.000 0.764 207 S HN 0.298 nan 8.310 nan 0.000 0.514 208 C N 1.833 121.056 119.300 -0.128 0.000 2.551 208 C HA 0.455 4.915 4.460 -0.000 0.000 0.284 208 C C 1.323 176.234 174.990 -0.132 0.000 1.329 208 C CA -0.610 58.336 59.018 -0.121 0.000 1.683 208 C CB -1.864 25.791 27.740 -0.142 0.000 1.730 208 C HN 0.538 nan 8.230 nan 0.000 0.591 209 R N 0.000 120.421 120.500 -0.132 0.000 2.786 209 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 209 R CA 0.000 56.037 56.100 -0.105 0.000 0.921 209 R CB 0.000 30.220 30.300 -0.134 0.000 0.687 209 R HN 0.000 nan 8.270 nan 0.000 0.535