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 1jhz_1_A DATA FIRST_RESID 60 DATA SEQUENCE KSIGLLATSS EAAYFAEIIE AVEKNCFQKG YTLILGNAWN NLEKQRAYLS DATA SEQUENCE MMAQKRVDGL LVMCSEYPEP LLAMLEEYRH IPMVVMDFGE AKADFTDAVI DATA SEQUENCE DNAFEGGYMA GRYLIERGHR EIGVIPGPXX XXXXAGRLAG FMKAMEEAMI DATA SEQUENCE KVPESWIVQG DFEPESGYRA MQQILSQPHR PTAVFCGGDI MAMGALCAAD DATA SEQUENCE EMGLRVPQDV SLIGYDNVRN ARYFTPALTT IHQPKDSLGE TAFNMLLDRI DATA SEQUENCE VNKREEPQSI EVHPRLIERR SVADGPFRDY RR 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 60 K HA 0.000 nan 4.320 nan 0.000 0.191 60 K C 0.000 176.420 176.600 -0.300 0.000 0.988 60 K CA 0.000 55.985 56.287 -0.504 0.000 0.838 60 K CB 0.000 31.895 32.500 -1.009 0.000 1.064 61 S N 1.704 117.315 115.700 -0.148 0.000 2.500 61 S HA 0.719 5.189 4.470 0.000 0.000 0.301 61 S C -0.999 173.614 174.600 0.020 0.000 1.092 61 S CA -0.766 57.421 58.200 -0.023 0.000 1.030 61 S CB 0.623 63.818 63.200 -0.008 0.000 1.031 61 S HN 0.361 nan 8.310 nan 0.000 0.483 62 I N 3.002 123.615 120.570 0.072 0.000 2.545 62 I HA 0.464 4.634 4.170 0.000 0.000 0.292 62 I C 0.681 176.818 176.117 0.035 0.000 1.040 62 I CA -0.574 60.769 61.300 0.072 0.000 1.068 62 I CB 1.252 39.340 38.000 0.147 0.000 1.251 62 I HN 0.739 nan 8.210 nan 0.000 0.424 63 G N 5.637 114.441 108.800 0.007 0.000 2.371 63 G HA2 0.586 4.546 3.960 0.000 0.000 0.326 63 G HA3 0.586 4.546 3.960 0.000 0.000 0.326 63 G C -1.456 173.420 174.900 -0.041 0.000 1.127 63 G CA -0.294 44.795 45.100 -0.019 0.000 0.885 63 G HN 0.378 nan 8.290 nan 0.000 0.477 64 L N 3.083 124.263 121.223 -0.072 0.000 2.372 64 L HA 0.632 4.972 4.340 0.000 0.000 0.273 64 L C -1.212 175.559 176.870 -0.164 0.000 0.989 64 L CA -1.368 53.411 54.840 -0.100 0.000 0.841 64 L CB 1.451 43.453 42.059 -0.095 0.000 1.225 64 L HN 0.408 nan 8.230 nan 0.000 0.414 65 L N 5.528 126.652 121.223 -0.164 0.000 2.276 65 L HA 0.950 5.290 4.340 0.000 0.000 0.286 65 L C -0.648 176.095 176.870 -0.211 0.000 1.024 65 L CA 0.136 54.839 54.840 -0.228 0.000 0.826 65 L CB 1.077 43.036 42.059 -0.166 0.000 1.211 65 L HN 0.801 nan 8.230 nan 0.000 0.422 66 A N 3.313 125.969 122.820 -0.274 0.000 2.454 66 A HA 0.588 4.908 4.320 0.000 0.000 0.302 66 A C 0.727 178.126 177.584 -0.307 0.000 1.079 66 A CA -0.131 51.745 52.037 -0.268 0.000 0.731 66 A CB 1.461 20.297 19.000 -0.275 0.000 1.299 66 A HN 0.708 nan 8.150 nan 0.000 0.413 67 T N 0.317 114.723 114.554 -0.247 0.000 2.674 67 T HA 0.019 4.369 4.350 0.000 0.000 0.265 67 T C 0.763 175.079 174.700 -0.639 0.000 1.039 67 T CA 2.353 64.276 62.100 -0.295 0.000 1.150 67 T CB -0.088 68.713 68.868 -0.112 0.000 0.864 67 T HN 0.684 nan 8.240 nan 0.000 0.427 68 S N -0.564 114.892 115.700 -0.406 0.000 2.750 68 S HA 0.411 4.881 4.470 0.000 0.000 0.276 68 S C 0.851 175.339 174.600 -0.187 0.000 1.165 68 S CA -0.453 57.464 58.200 -0.472 0.000 1.047 68 S CB 1.529 64.576 63.200 -0.255 0.000 1.056 68 S HN 0.259 nan 8.310 nan 0.000 0.481 69 S N 3.354 118.915 115.700 -0.232 0.000 2.357 69 S HA -0.037 4.433 4.470 0.000 0.000 0.221 69 S C 1.278 175.854 174.600 -0.040 0.000 1.031 69 S CA 1.304 59.440 58.200 -0.107 0.000 0.982 69 S CB -0.280 62.850 63.200 -0.117 0.000 0.853 69 S HN 0.668 nan 8.310 nan 0.000 0.458 70 E N 1.572 121.753 120.200 -0.032 0.000 2.516 70 E HA 0.375 4.725 4.350 0.000 0.000 0.199 70 E C 0.518 177.122 176.600 0.006 0.000 1.069 70 E CA 0.401 56.808 56.400 0.011 0.000 0.876 70 E CB -0.240 29.493 29.700 0.056 0.000 0.843 70 E HN 0.633 nan 8.360 nan 0.000 0.530 71 A N 0.333 123.145 122.820 -0.012 0.000 2.511 71 A HA 0.352 4.672 4.320 0.000 0.000 0.242 71 A C 1.644 179.166 177.584 -0.104 0.000 1.069 71 A CA 0.526 52.534 52.037 -0.049 0.000 0.763 71 A CB 0.343 19.292 19.000 -0.085 0.000 1.001 71 A HN 0.274 nan 8.150 nan 0.000 0.498 72 A N 2.379 125.107 122.820 -0.152 0.000 1.881 72 A HA -0.233 4.088 4.320 0.000 0.000 0.219 72 A C 1.993 179.419 177.584 -0.264 0.000 1.215 72 A CA 2.386 54.266 52.037 -0.262 0.000 0.648 72 A CB -1.209 17.471 19.000 -0.534 0.000 0.832 72 A HN 1.193 nan 8.150 nan 0.000 0.455 73 Y N -0.638 119.373 120.300 -0.482 0.000 2.070 73 Y HA -0.214 4.336 4.550 0.000 0.000 0.280 73 Y C 2.132 177.871 175.900 -0.269 0.000 1.148 73 Y CA 2.046 59.859 58.100 -0.478 0.000 1.125 73 Y CB -0.630 37.382 38.460 -0.747 0.000 0.975 73 Y HN 0.298 nan 8.280 nan 0.000 0.492 74 F N -0.330 119.503 119.950 -0.196 0.000 2.234 74 F HA -0.033 4.494 4.527 0.000 0.000 0.299 74 F C 2.594 178.282 175.800 -0.186 0.000 1.087 74 F CA 0.582 58.444 58.000 -0.229 0.000 1.340 74 F CB -1.695 37.206 39.000 -0.164 0.000 1.031 74 F HN 0.128 nan 8.300 nan 0.000 0.500 75 A N 0.447 123.279 122.820 0.020 0.000 1.915 75 A HA -0.299 4.021 4.320 0.000 0.000 0.220 75 A C 2.126 179.688 177.584 -0.037 0.000 1.198 75 A CA 2.333 54.359 52.037 -0.018 0.000 0.647 75 A CB -0.983 17.996 19.000 -0.035 0.000 0.825 75 A HN 0.431 nan 8.150 nan 0.000 0.456 76 E N -0.688 119.470 120.200 -0.071 0.000 2.204 76 E HA -0.072 4.278 4.350 0.000 0.000 0.194 76 E C 1.774 178.333 176.600 -0.068 0.000 0.989 76 E CA 1.134 57.491 56.400 -0.071 0.000 0.824 76 E CB -0.230 29.413 29.700 -0.094 0.000 0.756 76 E HN 0.749 nan 8.360 nan 0.000 0.477 77 I N 0.333 120.861 120.570 -0.070 0.000 2.277 77 I HA -0.189 3.981 4.170 0.000 0.000 0.243 77 I C 2.110 178.195 176.117 -0.054 0.000 1.094 77 I CA 0.790 62.059 61.300 -0.051 0.000 1.393 77 I CB -0.067 37.924 38.000 -0.014 0.000 1.078 77 I HN 0.058 nan 8.210 nan 0.000 0.417 78 I N 0.711 121.251 120.570 -0.051 0.000 2.208 78 I HA -0.308 3.862 4.170 0.000 0.000 0.245 78 I C 2.392 178.464 176.117 -0.076 0.000 1.097 78 I CA 1.619 62.878 61.300 -0.068 0.000 1.363 78 I CB -0.348 37.616 38.000 -0.060 0.000 1.051 78 I HN 0.260 nan 8.210 nan 0.000 0.413 79 E N 0.650 120.816 120.200 -0.057 0.000 2.110 79 E HA -0.208 4.142 4.350 0.000 0.000 0.193 79 E C 2.339 178.889 176.600 -0.084 0.000 0.988 79 E CA 1.185 57.553 56.400 -0.053 0.000 0.804 79 E CB -0.199 29.485 29.700 -0.027 0.000 0.745 79 E HN 0.541 nan 8.360 nan 0.000 0.458 80 A N 0.933 123.701 122.820 -0.087 0.000 1.902 80 A HA -0.143 4.177 4.320 0.000 0.000 0.217 80 A C 2.491 179.961 177.584 -0.189 0.000 1.181 80 A CA 1.101 53.072 52.037 -0.110 0.000 0.623 80 A CB -0.616 18.336 19.000 -0.080 0.000 0.818 80 A HN 0.111 nan 8.150 nan 0.000 0.443 81 V N 0.125 119.931 119.914 -0.179 0.000 2.261 81 V HA -0.281 3.839 4.120 0.000 0.000 0.246 81 V C 2.444 178.302 176.094 -0.393 0.000 1.047 81 V CA 2.298 64.449 62.300 -0.248 0.000 1.015 81 V CB -0.870 30.884 31.823 -0.116 0.000 0.642 81 V HN 0.630 nan 8.190 nan 0.000 0.446 82 E N -0.017 119.990 120.200 -0.322 0.000 2.070 82 E HA -0.312 4.038 4.350 0.000 0.000 0.197 82 E C 2.346 178.591 176.600 -0.592 0.000 1.004 82 E CA 1.668 57.774 56.400 -0.491 0.000 0.805 82 E CB -0.256 29.321 29.700 -0.205 0.000 0.744 82 E HN 0.485 nan 8.360 nan 0.000 0.451 83 K N 0.868 121.099 120.400 -0.282 0.000 2.032 83 K HA -0.192 4.128 4.320 0.000 0.000 0.209 83 K C 1.766 178.192 176.600 -0.289 0.000 1.048 83 K CA 1.302 57.491 56.287 -0.163 0.000 0.927 83 K CB -0.087 32.351 32.500 -0.103 0.000 0.712 83 K HN 0.076 nan 8.250 nan 0.000 0.441 84 N N 0.605 119.011 118.700 -0.489 0.000 2.244 84 N HA -0.131 4.609 4.740 0.000 0.000 0.183 84 N C 1.978 176.994 175.510 -0.823 0.000 1.016 84 N CA 0.933 53.557 53.050 -0.710 0.000 0.866 84 N CB -0.297 37.539 38.487 -1.084 0.000 0.980 84 N HN 0.278 nan 8.380 nan 0.000 0.430 85 C N 0.594 119.399 119.300 -0.824 0.000 2.442 85 C HA -0.110 4.351 4.460 0.000 0.000 0.279 85 C C 2.479 177.311 174.990 -0.263 0.000 1.237 85 C CA 0.512 59.204 59.018 -0.543 0.000 1.722 85 C CB -1.383 25.976 27.740 -0.635 0.000 2.056 85 C HN 0.324 nan 8.230 nan 0.000 0.469 86 F N 0.675 120.571 119.950 -0.090 0.000 2.216 86 F HA -0.139 4.388 4.527 -0.000 0.000 0.300 86 F C 2.448 178.221 175.800 -0.046 0.000 1.085 86 F CA 1.454 59.434 58.000 -0.035 0.000 1.326 86 F CB -1.461 37.517 39.000 -0.036 0.000 1.027 86 F HN 0.260 nan 8.300 nan 0.000 0.497 87 Q N 0.585 120.408 119.800 0.038 0.000 2.135 87 Q HA -0.158 4.182 4.340 0.000 0.000 0.204 87 Q C 1.720 177.718 176.000 -0.003 0.000 0.981 87 Q CA 1.630 57.429 55.803 -0.007 0.000 0.856 87 Q CB -0.116 28.570 28.738 -0.087 0.000 0.902 87 Q HN 0.262 nan 8.270 nan 0.000 0.425 88 K N -1.877 118.492 120.400 -0.053 0.000 2.404 88 K HA 0.193 4.513 4.320 0.000 0.000 0.194 88 K C 0.702 177.419 176.600 0.195 0.000 1.023 88 K CA 0.633 56.898 56.287 -0.036 0.000 1.094 88 K CB 0.808 33.098 32.500 -0.350 0.000 0.841 88 K HN 0.355 nan 8.250 nan 0.000 0.523 89 G N 1.397 110.339 108.800 0.236 0.000 2.159 89 G HA2 -0.259 3.701 3.960 0.000 0.000 0.256 89 G HA3 -0.259 3.701 3.960 0.000 0.000 0.256 89 G C -0.096 175.058 174.900 0.424 0.000 0.977 89 G CA -0.025 45.256 45.100 0.302 0.000 0.652 89 G HN 0.140 nan 8.290 nan 0.000 0.531 90 Y N 0.588 120.969 120.300 0.134 0.000 2.281 90 Y HA 0.641 5.191 4.550 0.001 0.000 0.337 90 Y C 1.318 177.303 175.900 0.142 0.000 1.304 90 Y CA -0.292 57.879 58.100 0.118 0.000 1.465 90 Y CB 0.537 39.071 38.460 0.123 0.000 1.350 90 Y HN 0.027 nan 8.280 nan 0.000 0.575 91 T N 2.415 117.112 114.554 0.239 0.000 2.925 91 T HA 0.599 4.949 4.350 0.000 0.000 0.285 91 T C -0.928 173.858 174.700 0.143 0.000 1.021 91 T CA -0.680 61.541 62.100 0.201 0.000 1.042 91 T CB 0.574 69.518 68.868 0.126 0.000 1.037 91 T HN 0.369 nan 8.240 nan 0.000 0.481 92 L N 3.363 124.663 121.223 0.129 0.000 2.362 92 L HA 0.613 4.954 4.340 0.000 0.000 0.275 92 L C -0.996 175.912 176.870 0.062 0.000 0.998 92 L CA -0.842 54.032 54.840 0.058 0.000 0.820 92 L CB 1.401 43.449 42.059 -0.019 0.000 1.270 92 L HN 0.561 nan 8.230 nan 0.000 0.415 93 I N 5.447 126.036 120.570 0.033 0.000 2.354 93 I HA 0.308 4.478 4.170 0.000 0.000 0.286 93 I C -0.573 175.537 176.117 -0.012 0.000 1.007 93 I CA -0.448 60.869 61.300 0.028 0.000 1.167 93 I CB 1.711 39.730 38.000 0.032 0.000 1.320 93 I HN 0.408 nan 8.210 nan 0.000 0.458 94 L N 5.645 126.859 121.223 -0.016 0.000 2.289 94 L HA 0.661 5.002 4.340 0.000 0.000 0.285 94 L C 0.351 177.140 176.870 -0.136 0.000 1.049 94 L CA -0.174 54.619 54.840 -0.077 0.000 0.804 94 L CB 1.561 43.590 42.059 -0.051 0.000 1.195 94 L HN 0.694 nan 8.230 nan 0.000 0.428 95 G N 3.092 111.687 108.800 -0.341 0.000 2.760 95 G HA2 0.285 4.245 3.960 0.000 0.000 0.285 95 G HA3 0.285 4.245 3.960 0.000 0.000 0.285 95 G C -1.073 173.310 174.900 -0.861 0.000 1.496 95 G CA -0.495 44.115 45.100 -0.817 0.000 1.026 95 G HN 0.653 nan 8.290 nan 0.000 0.536 96 N N 2.006 120.380 118.700 -0.542 0.000 2.500 96 N HA 0.349 5.089 4.740 0.000 0.000 0.236 96 N C 1.311 176.737 175.510 -0.140 0.000 1.022 96 N CA -0.250 52.538 53.050 -0.438 0.000 0.935 96 N CB 1.812 39.957 38.487 -0.570 0.000 1.147 96 N HN 0.545 nan 8.380 nan 0.000 0.512 97 A N 2.852 125.599 122.820 -0.122 0.000 1.855 97 A HA -0.115 4.205 4.320 0.000 0.000 0.215 97 A C 0.623 178.418 177.584 0.352 0.000 1.191 97 A CA 0.768 52.945 52.037 0.233 0.000 0.613 97 A CB -0.232 18.861 19.000 0.155 0.000 0.829 97 A HN 0.953 nan 8.150 nan 0.000 0.442 98 W N -1.022 120.311 121.300 0.055 0.000 3.540 98 W HA -0.202 4.458 4.660 -0.000 0.000 0.350 98 W C 0.367 176.905 176.519 0.032 0.000 1.347 98 W CA 0.788 58.159 57.345 0.043 0.000 0.688 98 W CB -2.254 27.238 29.460 0.052 0.000 2.457 98 W HN 0.812 nan 8.180 nan 0.000 1.244 99 N N -1.674 117.130 118.700 0.173 0.000 2.936 99 N HA -0.254 4.487 4.740 0.000 0.000 0.236 99 N C -0.072 175.505 175.510 0.111 0.000 0.930 99 N CA 0.996 54.113 53.050 0.112 0.000 0.966 99 N CB -1.046 37.505 38.487 0.107 0.000 1.090 99 N HN 0.374 nan 8.380 nan 0.000 0.592 100 N N 1.670 120.456 118.700 0.144 0.000 2.437 100 N HA 0.088 4.828 4.740 0.000 0.000 0.243 100 N C 1.038 176.609 175.510 0.101 0.000 1.041 100 N CA -0.328 52.789 53.050 0.113 0.000 0.940 100 N CB 0.640 39.196 38.487 0.115 0.000 1.133 100 N HN 0.114 nan 8.380 nan 0.000 0.506 101 L N 3.029 124.301 121.223 0.081 0.000 2.151 101 L HA -0.207 4.133 4.340 0.000 0.000 0.215 101 L C 1.825 178.741 176.870 0.076 0.000 1.084 101 L CA 1.767 56.654 54.840 0.079 0.000 0.764 101 L CB -0.335 41.765 42.059 0.069 0.000 0.891 101 L HN 0.664 nan 8.230 nan 0.000 0.435 102 E N -0.446 119.792 120.200 0.064 0.000 2.046 102 E HA -0.234 4.116 4.350 0.000 0.000 0.190 102 E C 2.083 178.706 176.600 0.038 0.000 0.982 102 E CA 0.949 57.377 56.400 0.046 0.000 0.800 102 E CB -0.054 29.666 29.700 0.032 0.000 0.756 102 E HN 0.409 nan 8.360 nan 0.000 0.449 103 K N 1.135 121.570 120.400 0.059 0.000 1.984 103 K HA -0.149 4.171 4.320 0.000 0.000 0.209 103 K C 2.289 178.974 176.600 0.142 0.000 1.046 103 K CA 1.490 57.805 56.287 0.048 0.000 0.934 103 K CB 0.034 32.623 32.500 0.148 0.000 0.717 103 K HN 0.059 nan 8.250 nan 0.000 0.438 104 Q N 0.159 120.092 119.800 0.222 0.000 2.152 104 Q HA -0.232 4.108 4.340 0.000 0.000 0.206 104 Q C 2.176 178.268 176.000 0.153 0.000 0.985 104 Q CA 1.522 57.467 55.803 0.236 0.000 0.863 104 Q CB -0.370 28.453 28.738 0.141 0.000 0.904 104 Q HN 0.267 nan 8.270 nan 0.000 0.422 105 R N 1.032 121.593 120.500 0.102 0.000 2.115 105 R HA -0.076 4.264 4.340 0.000 0.000 0.230 105 R C 2.017 178.343 176.300 0.043 0.000 1.111 105 R CA 1.291 57.437 56.100 0.076 0.000 0.976 105 R CB -0.214 30.137 30.300 0.084 0.000 0.870 105 R HN 0.271 nan 8.270 nan 0.000 0.445 106 A N 0.086 122.910 122.820 0.006 0.000 1.929 106 A HA -0.101 4.220 4.320 0.000 0.000 0.216 106 A C 1.800 179.346 177.584 -0.063 0.000 1.176 106 A CA 0.688 52.692 52.037 -0.056 0.000 0.628 106 A CB -0.615 18.302 19.000 -0.139 0.000 0.816 106 A HN 0.388 nan 8.150 nan 0.000 0.444 107 Y N -0.485 119.806 120.300 -0.016 0.000 2.145 107 Y HA -0.171 4.379 4.550 -0.000 0.000 0.286 107 Y C 2.259 178.104 175.900 -0.092 0.000 1.145 107 Y CA 1.265 59.345 58.100 -0.035 0.000 1.148 107 Y CB -0.499 37.945 38.460 -0.027 0.000 0.981 107 Y HN 0.195 nan 8.280 nan 0.000 0.507 108 L N -0.699 120.532 121.223 0.012 0.000 2.042 108 L HA -0.237 4.103 4.340 0.000 0.000 0.210 108 L C 2.713 179.380 176.870 -0.340 0.000 1.076 108 L CA 2.112 56.792 54.840 -0.267 0.000 0.749 108 L CB -1.635 40.158 42.059 -0.444 0.000 0.893 108 L HN 0.284 nan 8.230 nan 0.000 0.432 109 S N -0.411 115.203 115.700 -0.143 0.000 2.356 109 S HA -0.269 4.201 4.470 0.000 0.000 0.223 109 S C 2.161 176.780 174.600 0.032 0.000 1.032 109 S CA 1.865 60.074 58.200 0.016 0.000 1.005 109 S CB -0.242 63.010 63.200 0.087 0.000 0.867 109 S HN 0.500 nan 8.310 nan 0.000 0.449 110 M N 0.248 119.859 119.600 0.019 0.000 2.159 110 M HA 0.097 4.577 4.480 0.000 0.000 0.263 110 M C 2.170 178.493 176.300 0.039 0.000 1.063 110 M CA 1.879 57.201 55.300 0.035 0.000 1.110 110 M CB -0.570 32.052 32.600 0.037 0.000 1.374 110 M HN 0.271 nan 8.290 nan 0.000 0.411 111 M N 0.443 120.054 119.600 0.019 0.000 2.296 111 M HA 0.006 4.486 4.480 0.000 0.000 0.265 111 M C 2.291 178.602 176.300 0.018 0.000 1.064 111 M CA 1.587 56.892 55.300 0.009 0.000 1.109 111 M CB -0.304 32.282 32.600 -0.023 0.000 1.396 111 M HN 0.613 nan 8.290 nan 0.000 0.430 112 A N -0.677 122.162 122.820 0.033 0.000 1.930 112 A HA -0.153 4.167 4.320 0.000 0.000 0.215 112 A C 1.935 179.589 177.584 0.116 0.000 1.176 112 A CA 1.181 53.293 52.037 0.125 0.000 0.632 112 A CB -0.482 18.687 19.000 0.283 0.000 0.819 112 A HN 0.474 nan 8.150 nan 0.000 0.445 113 Q N 0.040 119.895 119.800 0.091 0.000 2.030 113 Q HA -0.145 4.195 4.340 0.000 0.000 0.204 113 Q C 1.471 177.505 176.000 0.056 0.000 0.986 113 Q CA 1.605 57.450 55.803 0.071 0.000 0.843 113 Q CB -0.113 28.659 28.738 0.057 0.000 0.904 113 Q HN 0.485 nan 8.270 nan 0.000 0.420 114 K N 0.517 120.946 120.400 0.048 0.000 2.574 114 K HA -0.044 4.276 4.320 0.000 0.000 0.193 114 K C -0.097 176.524 176.600 0.036 0.000 1.035 114 K CA 0.277 56.587 56.287 0.039 0.000 0.982 114 K CB 0.136 32.658 32.500 0.037 0.000 0.795 114 K HN 0.119 nan 8.250 nan 0.000 0.491 115 R N 0.265 120.794 120.500 0.049 0.000 3.322 115 R HA -0.128 4.212 4.340 0.000 0.000 0.253 115 R C 0.050 176.367 176.300 0.029 0.000 0.987 115 R CA 0.588 56.718 56.100 0.050 0.000 0.666 115 R CB -2.948 27.377 30.300 0.041 0.000 1.072 115 R HN 0.246 nan 8.270 nan 0.000 0.447 116 V N -2.286 117.641 119.914 0.022 0.000 2.872 116 V HA -0.002 4.118 4.120 0.000 0.000 0.307 116 V C 1.542 177.635 176.094 -0.001 0.000 1.072 116 V CA 0.345 62.648 62.300 0.006 0.000 1.148 116 V CB 0.846 32.669 31.823 0.000 0.000 0.954 116 V HN 0.200 nan 8.190 nan 0.000 0.490 117 D N 2.265 122.655 120.400 -0.015 0.000 2.277 117 D HA 0.343 4.983 4.640 0.000 0.000 0.208 117 D C 0.810 177.099 176.300 -0.019 0.000 0.962 117 D CA 1.553 55.540 54.000 -0.022 0.000 0.865 117 D CB 0.178 40.947 40.800 -0.050 0.000 0.939 117 D HN 1.036 nan 8.370 nan 0.000 0.510 118 G N -0.373 108.416 108.800 -0.018 0.000 2.698 118 G HA2 0.549 4.509 3.960 0.000 0.000 0.293 118 G HA3 0.549 4.509 3.960 0.000 0.000 0.293 118 G C -2.006 172.877 174.900 -0.028 0.000 1.437 118 G CA -0.667 44.416 45.100 -0.029 0.000 0.852 118 G HN 0.065 nan 8.290 nan 0.000 0.499 119 L N 1.185 122.386 121.223 -0.037 0.000 2.381 119 L HA 0.659 4.999 4.340 0.000 0.000 0.274 119 L C -1.127 175.723 176.870 -0.033 0.000 0.988 119 L CA -0.941 53.877 54.840 -0.037 0.000 0.824 119 L CB 1.863 43.895 42.059 -0.045 0.000 1.263 119 L HN 0.463 nan 8.230 nan 0.000 0.410 120 L N 5.313 126.515 121.223 -0.034 0.000 2.305 120 L HA 0.595 4.935 4.340 0.000 0.000 0.284 120 L C -0.987 175.857 176.870 -0.044 0.000 1.013 120 L CA -0.486 54.334 54.840 -0.035 0.000 0.819 120 L CB 1.780 43.824 42.059 -0.026 0.000 1.227 120 L HN 0.312 nan 8.230 nan 0.000 0.417 121 V N 5.734 125.634 119.914 -0.024 0.000 2.540 121 V HA 0.560 4.680 4.120 0.000 0.000 0.302 121 V C -0.227 175.881 176.094 0.024 0.000 1.035 121 V CA -0.533 61.769 62.300 0.003 0.000 0.873 121 V CB 1.730 33.599 31.823 0.077 0.000 0.992 121 V HN 0.810 nan 8.190 nan 0.000 0.428 122 M N 3.813 123.391 119.600 -0.036 0.000 2.210 122 M HA 0.612 5.092 4.480 0.000 0.000 0.235 122 M C -1.355 174.818 176.300 -0.212 0.000 0.974 122 M CA -0.081 55.167 55.300 -0.087 0.000 1.043 122 M CB 1.196 33.588 32.600 -0.347 0.000 2.331 122 M HN 0.429 nan 8.290 nan 0.000 0.452 123 C N 0.544 119.811 119.300 -0.054 0.000 2.505 123 C HA 0.667 5.127 4.460 0.000 0.000 0.358 123 C C 2.021 176.981 174.990 -0.050 0.000 1.226 123 C CA 0.170 59.070 59.018 -0.196 0.000 1.900 123 C CB 2.351 29.788 27.740 -0.505 0.000 2.306 123 C HN 1.022 nan 8.230 nan 0.000 0.512 124 S N 0.304 115.996 115.700 -0.014 0.000 2.406 124 S HA -0.012 4.458 4.470 0.000 0.000 0.228 124 S C 0.088 174.662 174.600 -0.044 0.000 1.020 124 S CA 0.622 58.841 58.200 0.032 0.000 0.965 124 S CB -0.344 62.855 63.200 -0.001 0.000 0.798 124 S HN 0.902 nan 8.310 nan 0.000 0.488 125 E N -0.848 119.223 120.200 -0.215 0.000 2.390 125 E HA 0.489 4.839 4.350 0.000 0.000 0.277 125 E C -2.053 174.300 176.600 -0.411 0.000 0.939 125 E CA -0.965 55.331 56.400 -0.174 0.000 0.769 125 E CB 0.922 30.595 29.700 -0.046 0.000 1.251 125 E HN 0.264 nan 8.360 nan 0.000 0.450 126 Y N 0.665 120.991 120.300 0.042 0.000 2.805 126 Y HA 0.318 4.868 4.550 -0.000 0.000 0.339 126 Y C -2.262 173.656 175.900 0.030 0.000 1.012 126 Y CA -2.105 56.012 58.100 0.028 0.000 1.262 126 Y CB 1.006 39.463 38.460 -0.006 0.000 1.100 126 Y HN 0.319 nan 8.280 nan 0.000 0.559 127 P HA 0.095 nan 4.420 nan 0.000 0.274 127 P C 0.721 178.093 177.300 0.120 0.000 1.231 127 P CA -0.176 62.984 63.100 0.100 0.000 0.790 127 P CB 1.254 32.997 31.700 0.071 0.000 0.951 128 E N 2.009 122.268 120.200 0.098 0.000 2.147 128 E HA -0.187 4.163 4.350 0.000 0.000 0.199 128 E C -0.855 175.810 176.600 0.108 0.000 1.005 128 E CA 1.938 58.397 56.400 0.098 0.000 0.810 128 E CB -1.918 27.827 29.700 0.075 0.000 0.736 128 E HN 0.488 nan 8.360 nan 0.000 0.460 129 P HA -0.113 nan 4.420 nan 0.000 0.216 129 P C 1.850 179.225 177.300 0.125 0.000 1.153 129 P CA 0.763 63.922 63.100 0.098 0.000 0.848 129 P CB -0.077 31.672 31.700 0.082 0.000 0.787 130 L N -1.079 120.228 121.223 0.140 0.000 1.976 130 L HA -0.181 4.159 4.340 0.000 0.000 0.209 130 L C 2.110 179.112 176.870 0.221 0.000 1.071 130 L CA 1.697 56.641 54.840 0.174 0.000 0.746 130 L CB -0.914 41.257 42.059 0.187 0.000 0.890 130 L HN -0.038 nan 8.230 nan 0.000 0.432 131 L N 0.041 121.406 121.223 0.236 0.000 2.129 131 L HA -0.200 4.140 4.340 0.000 0.000 0.212 131 L C 2.781 179.820 176.870 0.283 0.000 1.087 131 L CA 1.979 56.995 54.840 0.294 0.000 0.757 131 L CB -1.455 40.740 42.059 0.226 0.000 0.896 131 L HN 0.279 nan 8.230 nan 0.000 0.434 132 A N -0.218 122.716 122.820 0.191 0.000 1.858 132 A HA -0.239 4.081 4.320 0.000 0.000 0.216 132 A C 2.244 179.908 177.584 0.133 0.000 1.190 132 A CA 2.084 54.203 52.037 0.137 0.000 0.617 132 A CB -0.464 18.599 19.000 0.105 0.000 0.827 132 A HN 0.512 nan 8.150 nan 0.000 0.443 133 M N -0.820 118.878 119.600 0.164 0.000 2.175 133 M HA 0.025 4.505 4.480 0.000 0.000 0.264 133 M C 1.967 178.429 176.300 0.270 0.000 1.063 133 M CA 1.392 56.817 55.300 0.208 0.000 1.119 133 M CB -0.778 31.958 32.600 0.226 0.000 1.377 133 M HN 0.227 nan 8.290 nan 0.000 0.415 134 L N 0.711 122.081 121.223 0.245 0.000 2.127 134 L HA -0.178 4.162 4.340 0.000 0.000 0.211 134 L C 2.452 179.388 176.870 0.109 0.000 1.089 134 L CA 1.462 56.447 54.840 0.241 0.000 0.757 134 L CB -0.654 41.611 42.059 0.344 0.000 0.899 134 L HN 0.446 nan 8.230 nan 0.000 0.434 135 E N -0.151 120.054 120.200 0.010 0.000 2.204 135 E HA -0.193 4.157 4.350 0.000 0.000 0.194 135 E C 1.886 178.432 176.600 -0.089 0.000 0.989 135 E CA 0.865 57.165 56.400 -0.165 0.000 0.824 135 E CB 0.114 29.716 29.700 -0.164 0.000 0.756 135 E HN 0.567 nan 8.360 nan 0.000 0.477 136 E N -0.345 119.833 120.200 -0.037 0.000 2.347 136 E HA -0.147 4.203 4.350 0.000 0.000 0.196 136 E C 0.501 176.931 176.600 -0.282 0.000 1.008 136 E CA 0.690 56.989 56.400 -0.169 0.000 0.852 136 E CB 0.050 29.603 29.700 -0.246 0.000 0.783 136 E HN 0.436 nan 8.360 nan 0.000 0.505 137 Y N 0.314 120.604 120.300 -0.015 0.000 2.658 137 Y HA 0.238 4.788 4.550 -0.000 0.000 0.276 137 Y C 1.370 177.096 175.900 -0.291 0.000 1.167 137 Y CA -0.450 57.561 58.100 -0.149 0.000 1.230 137 Y CB 0.370 38.751 38.460 -0.132 0.000 1.144 137 Y HN -0.130 nan 8.280 nan 0.000 0.529 138 R N -0.092 120.369 120.500 -0.065 0.000 2.357 138 R HA -0.133 4.207 4.340 0.000 0.000 0.202 138 R C 0.862 177.122 176.300 -0.067 0.000 1.047 138 R CA 1.046 57.084 56.100 -0.102 0.000 1.034 138 R CB -0.539 29.672 30.300 -0.150 0.000 0.875 138 R HN 0.748 nan 8.270 nan 0.000 0.473 139 H N -0.849 118.218 119.070 -0.006 0.000 2.535 139 H HA 0.080 4.636 4.556 0.000 0.000 0.273 139 H C 0.696 176.032 175.328 0.015 0.000 0.983 139 H CA -0.166 55.879 56.048 -0.006 0.000 1.238 139 H CB -0.084 29.671 29.762 -0.011 0.000 1.412 139 H HN 0.100 nan 8.280 nan 0.000 0.562 140 I N 1.272 121.644 120.570 -0.330 0.000 2.353 140 I HA 0.386 4.556 4.170 0.000 0.000 0.293 140 I C -2.816 173.247 176.117 -0.090 0.000 0.992 140 I CA -3.504 57.698 61.300 -0.162 0.000 1.268 140 I CB 1.281 39.173 38.000 -0.180 0.000 1.387 140 I HN -0.144 nan 8.210 nan 0.000 0.478 141 P HA 0.297 nan 4.420 nan 0.000 0.268 141 P C -0.959 176.317 177.300 -0.041 0.000 1.204 141 P CA -0.015 63.061 63.100 -0.040 0.000 0.768 141 P CB 0.474 32.152 31.700 -0.036 0.000 0.842 142 M N 0.188 119.772 119.600 -0.027 0.000 2.721 142 M HA 0.705 5.185 4.480 0.000 0.000 0.271 142 M C -1.806 174.489 176.300 -0.009 0.000 1.259 142 M CA -1.127 54.163 55.300 -0.016 0.000 0.835 142 M CB 1.989 34.593 32.600 0.007 0.000 1.689 142 M HN -0.135 nan 8.290 nan 0.000 0.470 143 V N 1.875 121.779 119.914 -0.016 0.000 2.524 143 V HA 0.615 4.736 4.120 0.000 0.000 0.297 143 V C -1.100 174.974 176.094 -0.033 0.000 1.035 143 V CA -0.686 61.596 62.300 -0.031 0.000 0.867 143 V CB 1.810 33.603 31.823 -0.049 0.000 1.004 143 V HN 0.731 nan 8.190 nan 0.000 0.426 144 V N 5.896 125.773 119.914 -0.062 0.000 2.349 144 V HA 0.629 4.749 4.120 0.000 0.000 0.284 144 V C -0.270 175.714 176.094 -0.182 0.000 1.014 144 V CA -0.439 61.799 62.300 -0.104 0.000 0.826 144 V CB 1.343 33.080 31.823 -0.144 0.000 1.009 144 V HN 0.853 nan 8.190 nan 0.000 0.431 145 M N 5.739 125.284 119.600 -0.091 0.000 2.146 145 M HA 0.445 4.925 4.480 0.000 0.000 0.352 145 M C -0.405 175.874 176.300 -0.034 0.000 1.343 145 M CA 0.215 55.427 55.300 -0.148 0.000 1.115 145 M CB 0.761 33.259 32.600 -0.169 0.000 1.657 145 M HN 0.658 nan 8.290 nan 0.000 0.471 146 D N 2.581 122.883 120.400 -0.163 0.000 2.381 146 D HA 0.243 4.883 4.640 0.000 0.000 0.235 146 D C -0.389 175.906 176.300 -0.010 0.000 1.068 146 D CA -0.357 53.674 54.000 0.052 0.000 0.832 146 D CB 0.848 41.583 40.800 -0.108 0.000 1.101 146 D HN 0.445 nan 8.370 nan 0.000 0.515 147 F N 1.505 121.559 119.950 0.174 0.000 2.743 147 F HA 0.240 4.767 4.527 -0.000 0.000 0.297 147 F C 1.877 177.724 175.800 0.078 0.000 1.131 147 F CA -0.085 58.000 58.000 0.142 0.000 1.426 147 F CB 0.115 39.238 39.000 0.205 0.000 1.116 147 F HN 0.327 nan 8.300 nan 0.000 0.583 148 G N 0.156 109.093 108.800 0.229 0.000 2.494 148 G HA2 0.220 4.180 3.960 0.000 0.000 0.270 148 G HA3 0.220 4.180 3.960 0.000 0.000 0.270 148 G C -0.304 174.636 174.900 0.067 0.000 1.423 148 G CA -0.575 44.604 45.100 0.131 0.000 1.055 148 G HN 0.115 nan 8.290 nan 0.000 0.536 149 E N -0.018 120.208 120.200 0.042 0.000 2.452 149 E HA 0.282 4.632 4.350 0.000 0.000 0.261 149 E C 0.289 176.887 176.600 -0.004 0.000 0.987 149 E CA -0.068 56.340 56.400 0.013 0.000 0.926 149 E CB 0.396 30.102 29.700 0.010 0.000 0.934 149 E HN 0.570 nan 8.360 nan 0.000 0.452 150 A N 4.306 127.114 122.820 -0.020 0.000 2.548 150 A HA 0.108 4.428 4.320 0.000 0.000 0.247 150 A C 0.155 177.718 177.584 -0.036 0.000 1.067 150 A CA 0.137 52.151 52.037 -0.039 0.000 0.757 150 A CB 0.044 19.021 19.000 -0.039 0.000 0.996 150 A HN 0.584 nan 8.150 nan 0.000 0.504 151 K N 1.395 121.763 120.400 -0.053 0.000 2.281 151 K HA 0.582 4.902 4.320 0.000 0.000 0.242 151 K C -0.043 176.526 176.600 -0.050 0.000 0.971 151 K CA -0.549 55.711 56.287 -0.046 0.000 0.834 151 K CB 2.183 34.653 32.500 -0.050 0.000 1.181 151 K HN 0.675 nan 8.250 nan 0.000 0.435 152 A N 2.710 125.512 122.820 -0.029 0.000 3.051 152 A HA 0.086 4.406 4.320 0.000 0.000 0.257 152 A C -0.693 176.884 177.584 -0.011 0.000 1.785 152 A CA 0.113 52.139 52.037 -0.017 0.000 1.420 152 A CB -1.162 17.836 19.000 -0.004 0.000 1.063 152 A HN 0.692 nan 8.150 nan 0.000 0.630 153 D N -1.795 118.580 120.400 -0.041 0.000 2.732 153 D HA 0.377 5.017 4.640 0.000 0.000 0.292 153 D C 0.358 176.634 176.300 -0.040 0.000 1.135 153 D CA -0.753 53.229 54.000 -0.030 0.000 1.071 153 D CB -0.127 40.600 40.800 -0.121 0.000 1.457 153 D HN 0.159 nan 8.370 nan 0.000 0.547 154 F N -0.994 118.920 119.950 -0.059 0.000 2.748 154 F HA 0.169 4.696 4.527 0.000 0.000 0.299 154 F C 0.905 176.647 175.800 -0.098 0.000 1.154 154 F CA 0.128 58.089 58.000 -0.066 0.000 1.446 154 F CB -1.185 37.783 39.000 -0.052 0.000 1.112 154 F HN 0.270 nan 8.300 nan 0.000 0.584 155 T N -0.659 113.483 114.554 -0.687 0.000 2.856 155 T HA 0.115 4.465 4.350 0.000 0.000 0.306 155 T C -0.199 174.331 174.700 -0.283 0.000 1.062 155 T CA -0.730 61.036 62.100 -0.557 0.000 1.083 155 T CB 0.872 69.340 68.868 -0.666 0.000 0.984 155 T HN 0.179 nan 8.240 nan 0.000 0.542 156 D N 1.121 121.377 120.400 -0.241 0.000 2.177 156 D HA 0.497 5.137 4.640 0.000 0.000 0.247 156 D C -0.162 176.016 176.300 -0.203 0.000 1.063 156 D CA -0.228 53.669 54.000 -0.173 0.000 0.867 156 D CB 1.650 42.365 40.800 -0.142 0.000 1.168 156 D HN 0.859 nan 8.370 nan 0.000 0.445 157 A N 1.750 124.470 122.820 -0.167 0.000 2.310 157 A HA 0.482 4.802 4.320 0.000 0.000 0.299 157 A C -0.302 177.161 177.584 -0.202 0.000 1.147 157 A CA -0.659 51.276 52.037 -0.170 0.000 0.818 157 A CB 1.234 20.165 19.000 -0.115 0.000 1.096 157 A HN 0.362 nan 8.150 nan 0.000 0.495 158 V N 3.810 123.559 119.914 -0.274 0.000 2.487 158 V HA 0.711 4.831 4.120 0.000 0.000 0.298 158 V C -0.956 175.048 176.094 -0.150 0.000 1.028 158 V CA -0.603 61.513 62.300 -0.306 0.000 0.860 158 V CB 1.040 32.506 31.823 -0.596 0.000 0.991 158 V HN 0.673 nan 8.190 nan 0.000 0.427 159 I N 6.961 127.484 120.570 -0.078 0.000 2.390 159 I HA 0.439 4.609 4.170 0.000 0.000 0.283 159 I C 0.293 176.412 176.117 0.004 0.000 1.016 159 I CA -0.479 60.809 61.300 -0.019 0.000 1.151 159 I CB 1.791 39.762 38.000 -0.049 0.000 1.293 159 I HN 0.834 nan 8.210 nan 0.000 0.458 160 D N 4.459 124.920 120.400 0.101 0.000 2.348 160 D HA -0.096 4.544 4.640 0.000 0.000 0.211 160 D C 0.481 176.836 176.300 0.090 0.000 0.998 160 D CA 0.197 54.276 54.000 0.131 0.000 0.873 160 D CB -0.037 40.941 40.800 0.297 0.000 0.925 160 D HN 0.444 nan 8.370 nan 0.000 0.524 161 N N -0.047 118.700 118.700 0.078 0.000 2.735 161 N HA -0.209 4.531 4.740 0.000 0.000 0.248 161 N C 0.964 176.600 175.510 0.210 0.000 1.083 161 N CA 0.737 53.855 53.050 0.114 0.000 0.703 161 N CB -1.233 37.275 38.487 0.035 0.000 1.005 161 N HN 0.469 nan 8.380 nan 0.000 0.550 162 A N -0.246 122.706 122.820 0.220 0.000 1.940 162 A HA -0.147 4.173 4.320 0.000 0.000 0.219 162 A C 1.937 179.683 177.584 0.269 0.000 1.176 162 A CA 1.550 53.738 52.037 0.252 0.000 0.631 162 A CB -0.536 18.548 19.000 0.139 0.000 0.814 162 A HN 0.441 nan 8.150 nan 0.000 0.446 163 F N 1.683 121.709 119.950 0.127 0.000 2.126 163 F HA -0.234 4.293 4.527 0.000 0.000 0.299 163 F C 2.408 178.311 175.800 0.171 0.000 1.096 163 F CA 2.182 60.258 58.000 0.126 0.000 1.255 163 F CB -0.183 38.862 39.000 0.075 0.000 0.997 163 F HN 0.549 nan 8.300 nan 0.000 0.479 164 E N -0.800 119.611 120.200 0.351 0.000 2.208 164 E HA -0.046 4.304 4.350 0.000 0.000 0.193 164 E C 2.384 179.121 176.600 0.229 0.000 0.988 164 E CA 0.999 57.561 56.400 0.270 0.000 0.828 164 E CB -0.953 28.914 29.700 0.279 0.000 0.763 164 E HN 0.446 nan 8.360 nan 0.000 0.478 165 G N 1.360 110.319 108.800 0.265 0.000 2.394 165 G HA2 -0.151 3.809 3.960 0.000 0.000 0.215 165 G HA3 -0.151 3.809 3.960 0.000 0.000 0.215 165 G C 1.599 176.700 174.900 0.337 0.000 1.165 165 G CA 0.547 45.827 45.100 0.300 0.000 0.784 165 G HN 0.393 nan 8.290 nan 0.000 0.535 166 G N -0.106 108.867 108.800 0.289 0.000 2.421 166 G HA2 -0.260 3.700 3.960 0.000 0.000 0.216 166 G HA3 -0.260 3.700 3.960 0.000 0.000 0.216 166 G C 1.609 176.522 174.900 0.022 0.000 1.171 166 G CA 1.084 46.266 45.100 0.136 0.000 0.775 166 G HN 0.379 nan 8.290 nan 0.000 0.543 167 Y N 1.039 121.229 120.300 -0.184 0.000 2.081 167 Y HA -0.191 4.359 4.550 0.000 0.000 0.280 167 Y C 3.011 178.861 175.900 -0.083 0.000 1.163 167 Y CA 2.169 60.148 58.100 -0.201 0.000 1.135 167 Y CB -0.268 38.061 38.460 -0.218 0.000 0.970 167 Y HN 0.154 nan 8.280 nan 0.000 0.498 168 M N -0.514 119.128 119.600 0.071 0.000 2.106 168 M HA -0.323 4.157 4.480 0.000 0.000 0.259 168 M C 2.433 178.722 176.300 -0.020 0.000 1.068 168 M CA 1.878 57.191 55.300 0.022 0.000 1.100 168 M CB -0.645 31.996 32.600 0.070 0.000 1.351 168 M HN 0.462 nan 8.290 nan 0.000 0.404 169 A N 0.495 123.313 122.820 -0.003 0.000 1.851 169 A HA -0.105 4.215 4.320 0.000 0.000 0.216 169 A C 2.354 179.958 177.584 0.033 0.000 1.195 169 A CA 2.107 54.156 52.037 0.020 0.000 0.622 169 A CB -1.693 17.228 19.000 -0.132 0.000 0.831 169 A HN 0.548 nan 8.150 nan 0.000 0.444 170 G N -0.924 107.818 108.800 -0.096 0.000 2.446 170 G HA2 -0.279 3.681 3.960 0.000 0.000 0.217 170 G HA3 -0.279 3.681 3.960 0.000 0.000 0.217 170 G C 1.711 176.407 174.900 -0.339 0.000 1.168 170 G CA 1.098 45.938 45.100 -0.434 0.000 0.771 170 G HN 0.349 nan 8.290 nan 0.000 0.551 171 R N -0.438 119.828 120.500 -0.389 0.000 2.105 171 R HA -0.088 4.252 4.340 0.000 0.000 0.239 171 R C 2.149 178.372 176.300 -0.128 0.000 1.135 171 R CA 1.109 57.020 56.100 -0.315 0.000 0.967 171 R CB -1.226 28.852 30.300 -0.368 0.000 0.861 171 R HN 0.555 nan 8.270 nan 0.000 0.442 172 Y N 0.786 120.992 120.300 -0.157 0.000 2.145 172 Y HA -0.143 4.408 4.550 0.000 0.000 0.286 172 Y C 2.132 177.990 175.900 -0.071 0.000 1.145 172 Y CA 1.502 59.547 58.100 -0.092 0.000 1.148 172 Y CB -0.416 38.013 38.460 -0.051 0.000 0.981 172 Y HN -0.049 nan 8.280 nan 0.000 0.507 173 L N -0.398 120.799 121.223 -0.042 0.000 2.012 173 L HA -0.279 4.061 4.340 0.000 0.000 0.210 173 L C 2.415 179.228 176.870 -0.096 0.000 1.073 173 L CA 1.846 56.631 54.840 -0.092 0.000 0.748 173 L CB -0.634 41.435 42.059 0.018 0.000 0.891 173 L HN 0.309 nan 8.230 nan 0.000 0.431 174 I N -0.476 120.014 120.570 -0.133 0.000 2.226 174 I HA -0.283 3.887 4.170 0.000 0.000 0.245 174 I C 2.439 178.427 176.117 -0.215 0.000 1.100 174 I CA 1.108 62.323 61.300 -0.141 0.000 1.374 174 I CB -0.175 37.723 38.000 -0.170 0.000 1.057 174 I HN 0.202 nan 8.210 nan 0.000 0.413 175 E N 0.711 120.736 120.200 -0.292 0.000 2.085 175 E HA -0.179 4.171 4.350 0.000 0.000 0.194 175 E C 2.122 178.442 176.600 -0.467 0.000 0.994 175 E CA 1.025 57.154 56.400 -0.451 0.000 0.801 175 E CB 0.007 29.496 29.700 -0.352 0.000 0.743 175 E HN 0.163 nan 8.360 nan 0.000 0.453 176 R N -0.896 119.371 120.500 -0.388 0.000 2.357 176 R HA -0.004 4.336 4.340 0.000 0.000 0.202 176 R C 0.913 177.138 176.300 -0.126 0.000 1.047 176 R CA 0.914 56.855 56.100 -0.266 0.000 1.034 176 R CB 0.031 30.146 30.300 -0.307 0.000 0.875 176 R HN 0.366 nan 8.270 nan 0.000 0.473 177 G N 0.639 109.366 108.800 -0.121 0.000 2.144 177 G HA2 -0.195 3.765 3.960 0.000 0.000 0.218 177 G HA3 -0.195 3.765 3.960 0.000 0.000 0.218 177 G C -0.115 174.738 174.900 -0.079 0.000 0.988 177 G CA -0.305 44.744 45.100 -0.085 0.000 0.659 177 G HN 0.429 nan 8.290 nan 0.000 0.522 178 H N -0.365 118.711 119.070 0.010 0.000 2.467 178 H HA 0.550 5.106 4.556 0.000 0.000 0.331 178 H C 1.087 176.437 175.328 0.036 0.000 1.120 178 H CA -0.170 55.915 56.048 0.063 0.000 1.270 178 H CB 1.387 31.163 29.762 0.024 0.000 1.466 178 H HN 0.207 nan 8.280 nan 0.000 0.504 179 R N 0.704 121.308 120.500 0.172 0.000 2.635 179 R HA 0.077 4.417 4.340 0.000 0.000 0.241 179 R C -0.287 176.088 176.300 0.125 0.000 0.941 179 R CA 0.063 56.172 56.100 0.014 0.000 1.014 179 R CB 1.009 31.112 30.300 -0.329 0.000 1.517 179 R HN 0.628 nan 8.270 nan 0.000 0.594 180 E N 1.877 122.218 120.200 0.235 0.000 2.028 180 E HA 0.330 4.680 4.350 0.000 0.000 0.266 180 E C -0.863 175.882 176.600 0.243 0.000 0.962 180 E CA -0.096 56.520 56.400 0.361 0.000 0.784 180 E CB 1.116 31.041 29.700 0.375 0.000 1.114 180 E HN 0.104 nan 8.360 nan 0.000 0.414 181 I N 1.500 122.254 120.570 0.307 0.000 2.530 181 I HA 0.462 4.633 4.170 0.000 0.000 0.297 181 I C 0.629 176.915 176.117 0.281 0.000 1.011 181 I CA -0.815 60.619 61.300 0.224 0.000 1.107 181 I CB 2.055 40.202 38.000 0.245 0.000 1.285 181 I HN 0.369 nan 8.210 nan 0.000 0.436 182 G N 4.042 112.914 108.800 0.120 0.000 2.537 182 G HA2 0.795 4.755 3.960 0.000 0.000 0.323 182 G HA3 0.795 4.755 3.960 0.000 0.000 0.323 182 G C -1.188 173.788 174.900 0.126 0.000 1.207 182 G CA -0.568 44.604 45.100 0.121 0.000 0.976 182 G HN 0.407 nan 8.290 nan 0.000 0.487 183 V N -0.231 119.739 119.914 0.094 0.000 2.851 183 V HA 0.458 4.578 4.120 0.000 0.000 0.307 183 V C -0.792 175.275 176.094 -0.045 0.000 1.129 183 V CA -0.545 61.764 62.300 0.015 0.000 0.932 183 V CB 1.954 33.807 31.823 0.051 0.000 1.024 183 V HN 0.687 nan 8.190 nan 0.000 0.426 184 I N 5.506 125.988 120.570 -0.146 0.000 2.502 184 I HA 0.397 4.567 4.170 0.000 0.000 0.276 184 I C -2.500 173.477 176.117 -0.234 0.000 1.057 184 I CA -1.602 59.602 61.300 -0.161 0.000 1.163 184 I CB 2.090 39.993 38.000 -0.162 0.000 1.288 184 I HN 0.464 nan 8.210 nan 0.000 0.479 185 P HA 0.279 nan 4.420 nan 0.000 0.278 185 P C 0.289 177.410 177.300 -0.298 0.000 1.258 185 P CA -0.102 62.876 63.100 -0.203 0.000 0.811 185 P CB 1.056 32.693 31.700 -0.105 0.000 1.063 186 G N 0.814 109.388 108.800 -0.376 0.000 2.535 186 G HA2 0.520 4.480 3.960 0.000 0.000 0.282 186 G HA3 0.520 4.480 3.960 0.000 0.000 0.282 186 G C -2.341 172.294 174.900 -0.442 0.000 1.350 186 G CA -1.139 43.504 45.100 -0.761 0.000 1.039 186 G HN 0.415 nan 8.290 nan 0.000 0.509 195 G N -0.178 108.669 108.800 0.079 0.000 2.421 195 G HA2 -0.025 3.935 3.960 0.000 0.000 0.217 195 G HA3 -0.025 3.935 3.960 0.000 0.000 0.217 195 G C 1.331 176.341 174.900 0.183 0.000 1.143 195 G CA 1.292 46.508 45.100 0.192 0.000 0.784 195 G HN 1.017 nan 8.290 nan 0.000 0.541 196 R N -0.387 120.153 120.500 0.067 0.000 2.115 196 R HA 0.168 4.508 4.340 0.000 0.000 0.226 196 R C 2.225 178.565 176.300 0.066 0.000 1.100 196 R CA 1.029 57.144 56.100 0.025 0.000 0.980 196 R CB -0.557 29.646 30.300 -0.162 0.000 0.875 196 R HN 0.305 nan 8.270 nan 0.000 0.445 197 L N 1.057 122.331 121.223 0.086 0.000 2.109 197 L HA 0.182 4.522 4.340 0.000 0.000 0.207 197 L C 2.270 179.230 176.870 0.149 0.000 1.086 197 L CA 1.767 56.687 54.840 0.133 0.000 0.760 197 L CB -0.490 41.624 42.059 0.092 0.000 0.910 197 L HN 0.275 nan 8.230 nan 0.000 0.437 198 A N -0.837 122.064 122.820 0.135 0.000 2.067 198 A HA 0.142 4.462 4.320 0.000 0.000 0.217 198 A C 2.197 179.814 177.584 0.054 0.000 1.156 198 A CA 0.973 53.119 52.037 0.180 0.000 0.683 198 A CB -1.116 18.053 19.000 0.282 0.000 0.808 198 A HN 0.502 nan 8.150 nan 0.000 0.455 199 G N -1.589 107.037 108.800 -0.291 0.000 2.453 199 G HA2 -0.025 3.935 3.960 0.000 0.000 0.215 199 G HA3 -0.025 3.935 3.960 0.000 0.000 0.215 199 G C 1.326 176.052 174.900 -0.290 0.000 1.147 199 G CA 0.825 45.303 45.100 -1.037 0.000 0.802 199 G HN 0.425 nan 8.290 nan 0.000 0.535 200 F N 1.188 120.978 119.950 -0.266 0.000 2.060 200 F HA 0.014 4.541 4.527 0.000 0.000 0.295 200 F C 2.651 178.364 175.800 -0.144 0.000 1.120 200 F CA 1.327 59.171 58.000 -0.261 0.000 1.205 200 F CB -0.001 38.813 39.000 -0.310 0.000 0.986 200 F HN -0.032 nan 8.300 nan 0.000 0.470 201 M N 0.582 120.216 119.600 0.058 0.000 2.144 201 M HA -0.221 4.259 4.480 0.000 0.000 0.260 201 M C 2.167 178.443 176.300 -0.040 0.000 1.067 201 M CA 1.761 57.066 55.300 0.009 0.000 1.095 201 M CB -1.341 31.326 32.600 0.111 0.000 1.365 201 M HN 0.160 nan 8.290 nan 0.000 0.406 202 K N 0.656 121.068 120.400 0.020 0.000 2.057 202 K HA -0.047 4.273 4.320 0.000 0.000 0.207 202 K C 1.859 178.491 176.600 0.053 0.000 1.049 202 K CA 1.906 58.251 56.287 0.097 0.000 0.931 202 K CB -0.532 32.107 32.500 0.232 0.000 0.714 202 K HN 0.192 nan 8.250 nan 0.000 0.440 203 A N 0.282 123.057 122.820 -0.074 0.000 1.933 203 A HA -0.137 4.183 4.320 0.000 0.000 0.218 203 A C 2.175 179.588 177.584 -0.285 0.000 1.175 203 A CA 1.926 53.788 52.037 -0.292 0.000 0.628 203 A CB -0.554 18.036 19.000 -0.683 0.000 0.814 203 A HN 0.438 nan 8.150 nan 0.000 0.444 204 M N -0.827 118.570 119.600 -0.338 0.000 2.099 204 M HA -0.087 4.393 4.480 0.000 0.000 0.262 204 M C 1.940 178.166 176.300 -0.125 0.000 1.067 204 M CA 1.997 57.139 55.300 -0.263 0.000 1.124 204 M CB -0.379 32.067 32.600 -0.256 0.000 1.353 204 M HN 0.493 nan 8.290 nan 0.000 0.410 205 E N 0.426 120.583 120.200 -0.071 0.000 2.033 205 E HA -0.282 4.068 4.350 0.000 0.000 0.199 205 E C 1.819 178.407 176.600 -0.020 0.000 1.011 205 E CA 2.110 58.495 56.400 -0.024 0.000 0.815 205 E CB -0.437 29.271 29.700 0.013 0.000 0.755 205 E HN 0.623 nan 8.360 nan 0.000 0.451 206 E N -0.631 119.568 120.200 -0.002 0.000 2.273 206 E HA -0.214 4.136 4.350 0.000 0.000 0.198 206 E C 0.891 177.482 176.600 -0.016 0.000 1.002 206 E CA 1.228 57.635 56.400 0.012 0.000 0.828 206 E CB -0.192 29.546 29.700 0.064 0.000 0.747 206 E HN 0.266 nan 8.360 nan 0.000 0.491 207 A N -0.091 122.698 122.820 -0.052 0.000 2.535 207 A HA 0.371 4.691 4.320 0.000 0.000 0.273 207 A C 0.887 178.431 177.584 -0.067 0.000 1.267 207 A CA 0.144 52.144 52.037 -0.062 0.000 0.940 207 A CB -0.065 18.880 19.000 -0.092 0.000 1.101 207 A HN 0.360 nan 8.150 nan 0.000 0.521 208 M N -1.171 118.397 119.600 -0.053 0.000 2.811 208 M HA -0.187 4.293 4.480 0.000 0.000 0.183 208 M C -0.356 175.907 176.300 -0.062 0.000 0.618 208 M CA 0.755 56.025 55.300 -0.050 0.000 0.633 208 M CB -1.449 31.123 32.600 -0.046 0.000 2.305 208 M HN 0.467 nan 8.290 nan 0.000 0.472 209 I N 0.242 120.768 120.570 -0.073 0.000 2.581 209 I HA 0.237 4.407 4.170 0.000 0.000 0.288 209 I C 0.507 176.599 176.117 -0.042 0.000 1.047 209 I CA -0.361 60.899 61.300 -0.067 0.000 1.374 209 I CB 1.040 38.993 38.000 -0.079 0.000 1.423 209 I HN -0.060 nan 8.210 nan 0.000 0.549 210 K N 4.320 124.705 120.400 -0.025 0.000 2.397 210 K HA 0.436 4.756 4.320 0.000 0.000 0.253 210 K C -1.140 175.468 176.600 0.012 0.000 0.932 210 K CA -0.558 55.721 56.287 -0.014 0.000 0.795 210 K CB 2.102 34.580 32.500 -0.037 0.000 1.159 210 K HN 0.377 nan 8.250 nan 0.000 0.424 211 V N 2.728 122.673 119.914 0.051 0.000 2.350 211 V HA 0.652 4.772 4.120 0.000 0.000 0.276 211 V C -2.248 173.854 176.094 0.014 0.000 1.028 211 V CA -1.979 60.387 62.300 0.110 0.000 0.860 211 V CB 0.765 32.731 31.823 0.239 0.000 0.990 211 V HN 0.618 nan 8.190 nan 0.000 0.453 212 P HA 0.131 nan 4.420 nan 0.000 0.268 212 P C 0.431 177.677 177.300 -0.090 0.000 1.208 212 P CA 0.139 63.093 63.100 -0.244 0.000 0.777 212 P CB 0.953 32.272 31.700 -0.635 0.000 0.875 213 E N 1.390 121.550 120.200 -0.067 0.000 2.153 213 E HA -0.143 4.207 4.350 0.000 0.000 0.194 213 E C 1.791 178.413 176.600 0.036 0.000 0.988 213 E CA 1.684 58.084 56.400 0.000 0.000 0.811 213 E CB -0.707 28.988 29.700 -0.010 0.000 0.746 213 E HN 0.502 nan 8.360 nan 0.000 0.466 214 S N -1.090 114.604 115.700 -0.010 0.000 2.507 214 S HA -0.124 4.346 4.470 0.000 0.000 0.235 214 S C 0.998 175.792 174.600 0.323 0.000 0.988 214 S CA 0.527 58.776 58.200 0.082 0.000 0.944 214 S CB -0.406 62.802 63.200 0.013 0.000 0.762 214 S HN 0.277 nan 8.310 nan 0.000 0.526 215 W N 1.644 122.962 121.300 0.030 0.000 3.102 215 W HA 0.566 5.226 4.660 0.000 0.000 0.401 215 W C -0.308 176.229 176.519 0.029 0.000 1.070 215 W CA -1.870 55.495 57.345 0.034 0.000 1.921 215 W CB -0.549 28.941 29.460 0.050 0.000 1.118 215 W HN 0.186 nan 8.180 nan 0.000 0.647 216 I N 1.121 121.821 120.570 0.216 0.000 2.439 216 I HA 0.303 4.473 4.170 0.000 0.000 0.283 216 I C -0.737 175.420 176.117 0.067 0.000 1.023 216 I CA -0.704 60.670 61.300 0.124 0.000 1.100 216 I CB 1.599 39.663 38.000 0.108 0.000 1.238 216 I HN -0.522 nan 8.210 nan 0.000 0.445 217 V N 6.223 126.154 119.914 0.029 0.000 2.569 217 V HA 0.266 4.386 4.120 0.000 0.000 0.301 217 V C -0.123 175.945 176.094 -0.044 0.000 1.044 217 V CA -0.779 61.520 62.300 -0.002 0.000 0.874 217 V CB 1.869 33.694 31.823 0.002 0.000 1.002 217 V HN 0.783 nan 8.190 nan 0.000 0.424 218 Q N 3.305 123.072 119.800 -0.055 0.000 2.443 218 Q HA 0.710 5.050 4.340 0.000 0.000 0.232 218 Q C 0.270 176.199 176.000 -0.120 0.000 1.026 218 Q CA -0.155 55.587 55.803 -0.101 0.000 0.924 218 Q CB 1.238 29.918 28.738 -0.098 0.000 1.256 218 Q HN 0.787 nan 8.270 nan 0.000 0.519 219 G N 0.071 108.758 108.800 -0.189 0.000 3.176 219 G HA2 0.421 4.381 3.960 0.000 0.000 0.272 219 G HA3 0.421 4.381 3.960 0.000 0.000 0.272 219 G C -1.064 173.674 174.900 -0.271 0.000 1.349 219 G CA -0.305 44.679 45.100 -0.192 0.000 0.953 219 G HN 0.822 nan 8.290 nan 0.000 0.559 220 D N -2.895 117.359 120.400 -0.244 0.000 2.582 220 D HA 0.231 4.871 4.640 0.000 0.000 0.246 220 D C 0.497 176.726 176.300 -0.118 0.000 1.334 220 D CA -0.530 53.333 54.000 -0.228 0.000 0.805 220 D CB 0.043 40.801 40.800 -0.070 0.000 1.087 220 D HN 0.268 nan 8.370 nan 0.000 0.499 221 F N -0.353 119.581 119.950 -0.027 0.000 2.344 221 F HA -0.218 4.309 4.527 0.000 0.000 0.567 221 F C 0.464 176.262 175.800 -0.004 0.000 0.510 221 F CA 0.477 58.465 58.000 -0.019 0.000 1.451 221 F CB -1.220 37.768 39.000 -0.019 0.000 2.196 221 F HN -0.026 nan 8.300 nan 0.000 0.256 222 E N 3.028 123.309 120.200 0.135 0.000 2.349 222 E HA 0.233 4.583 4.350 0.000 0.000 0.262 222 E C -1.645 174.988 176.600 0.055 0.000 1.088 222 E CA -1.263 55.189 56.400 0.085 0.000 0.899 222 E CB 0.331 30.065 29.700 0.057 0.000 1.044 222 E HN -0.029 nan 8.360 nan 0.000 0.420 223 P HA -0.179 nan 4.420 nan 0.000 0.215 223 P C 1.256 178.582 177.300 0.043 0.000 1.153 223 P CA 1.248 64.366 63.100 0.030 0.000 0.853 223 P CB 0.324 32.025 31.700 0.002 0.000 0.788 224 E N 0.407 120.618 120.200 0.018 0.000 2.085 224 E HA -0.180 4.170 4.350 0.000 0.000 0.194 224 E C 2.064 178.704 176.600 0.066 0.000 0.994 224 E CA 2.024 58.435 56.400 0.018 0.000 0.801 224 E CB -0.235 29.452 29.700 -0.022 0.000 0.743 224 E HN 0.237 nan 8.360 nan 0.000 0.453 225 S N -0.487 115.232 115.700 0.031 0.000 2.382 225 S HA -0.079 4.391 4.470 0.000 0.000 0.228 225 S C 2.201 176.807 174.600 0.010 0.000 1.027 225 S CA 1.346 59.552 58.200 0.009 0.000 0.991 225 S CB -0.693 62.487 63.200 -0.033 0.000 0.823 225 S HN 0.326 nan 8.310 nan 0.000 0.469 226 G N -0.106 108.704 108.800 0.017 0.000 2.408 226 G HA2 -0.143 3.817 3.960 0.000 0.000 0.217 226 G HA3 -0.143 3.817 3.960 0.000 0.000 0.217 226 G C 1.275 176.189 174.900 0.024 0.000 1.150 226 G CA 0.856 45.955 45.100 -0.001 0.000 0.776 226 G HN 0.596 nan 8.290 nan 0.000 0.542 227 Y N 1.511 121.783 120.300 -0.047 0.000 2.109 227 Y HA -0.060 4.490 4.550 0.000 0.000 0.285 227 Y C 3.073 178.950 175.900 -0.038 0.000 1.131 227 Y CA 1.872 59.946 58.100 -0.043 0.000 1.121 227 Y CB -0.220 38.217 38.460 -0.040 0.000 0.987 227 Y HN 0.056 nan 8.280 nan 0.000 0.495 228 R N 0.039 120.681 120.500 0.237 0.000 2.105 228 R HA -0.189 4.151 4.340 0.000 0.000 0.239 228 R C 2.413 178.714 176.300 0.002 0.000 1.135 228 R CA 1.226 57.403 56.100 0.127 0.000 0.967 228 R CB -0.646 29.725 30.300 0.118 0.000 0.861 228 R HN 0.472 nan 8.270 nan 0.000 0.442 229 A N 0.791 123.598 122.820 -0.021 0.000 1.897 229 A HA -0.139 4.181 4.320 0.000 0.000 0.215 229 A C 2.095 179.634 177.584 -0.075 0.000 1.181 229 A CA 1.043 53.054 52.037 -0.043 0.000 0.620 229 A CB -0.287 18.682 19.000 -0.052 0.000 0.821 229 A HN 0.190 nan 8.150 nan 0.000 0.443 230 M N 0.761 120.291 119.600 -0.118 0.000 2.117 230 M HA -0.228 4.252 4.480 0.000 0.000 0.262 230 M C 2.339 178.538 176.300 -0.169 0.000 1.065 230 M CA 2.403 57.611 55.300 -0.153 0.000 1.114 230 M CB -0.642 31.845 32.600 -0.188 0.000 1.361 230 M HN 0.650 nan 8.290 nan 0.000 0.408 231 Q N -1.193 118.478 119.800 -0.215 0.000 2.167 231 Q HA -0.205 4.135 4.340 0.000 0.000 0.202 231 Q C 1.878 177.825 176.000 -0.088 0.000 0.970 231 Q CA 1.306 57.002 55.803 -0.177 0.000 0.855 231 Q CB -0.687 27.921 28.738 -0.217 0.000 0.911 231 Q HN 0.591 nan 8.270 nan 0.000 0.438 232 Q N 0.769 120.535 119.800 -0.058 0.000 2.020 232 Q HA -0.109 4.231 4.340 0.000 0.000 0.202 232 Q C 2.257 178.260 176.000 0.004 0.000 0.982 232 Q CA 1.504 57.300 55.803 -0.012 0.000 0.838 232 Q CB -0.143 28.597 28.738 0.003 0.000 0.899 232 Q HN 0.511 nan 8.270 nan 0.000 0.423 233 I N 0.656 121.216 120.570 -0.018 0.000 2.226 233 I HA -0.283 3.888 4.170 0.000 0.000 0.245 233 I C 2.239 178.309 176.117 -0.078 0.000 1.100 233 I CA 0.978 62.264 61.300 -0.023 0.000 1.374 233 I CB -0.178 37.768 38.000 -0.090 0.000 1.057 233 I HN 0.124 nan 8.210 nan 0.000 0.413 234 L N 0.156 121.318 121.223 -0.101 0.000 2.291 234 L HA -0.111 4.229 4.340 0.000 0.000 0.214 234 L C 2.190 179.028 176.870 -0.054 0.000 1.120 234 L CA 1.019 55.797 54.840 -0.103 0.000 0.799 234 L CB -0.411 41.579 42.059 -0.116 0.000 0.925 234 L HN 0.324 nan 8.230 nan 0.000 0.446 235 S N -2.082 113.600 115.700 -0.029 0.000 2.634 235 S HA 0.107 4.577 4.470 0.000 0.000 0.221 235 S C 0.692 175.307 174.600 0.024 0.000 0.952 235 S CA -0.480 57.715 58.200 -0.009 0.000 0.930 235 S CB -0.091 63.102 63.200 -0.011 0.000 0.780 235 S HN 0.201 nan 8.310 nan 0.000 0.498 236 Q N 1.856 121.694 119.800 0.063 0.000 2.293 236 Q HA 0.310 4.651 4.340 0.000 0.000 0.251 236 Q C -1.764 174.290 176.000 0.090 0.000 0.930 236 Q CA -2.158 53.721 55.803 0.127 0.000 0.893 236 Q CB 0.797 29.708 28.738 0.287 0.000 1.215 236 Q HN 0.103 nan 8.270 nan 0.000 0.425 237 P HA -0.151 nan 4.420 nan 0.000 0.218 237 P C -0.257 176.898 177.300 -0.242 0.000 1.146 237 P CA 1.615 64.644 63.100 -0.117 0.000 0.820 237 P CB 0.275 31.886 31.700 -0.149 0.000 0.778 238 H N -0.954 118.232 119.070 0.193 0.000 2.689 238 H HA 0.337 4.893 4.556 0.000 0.000 0.346 238 H C 0.519 176.107 175.328 0.433 0.000 1.037 238 H CA -0.675 55.537 56.048 0.273 0.000 1.234 238 H CB 1.911 31.841 29.762 0.280 0.000 1.572 238 H HN 0.105 nan 8.280 nan 0.000 0.524 239 R N 2.518 123.204 120.500 0.311 0.000 2.892 239 R HA 0.628 4.968 4.340 0.000 0.000 0.265 239 R C -3.029 172.991 176.300 -0.467 0.000 1.025 239 R CA -1.960 54.069 56.100 -0.119 0.000 0.982 239 R CB 1.843 32.046 30.300 -0.160 0.000 1.185 239 R HN 0.242 nan 8.270 nan 0.000 0.484 240 P HA 0.079 nan 4.420 nan 0.000 0.278 240 P C 0.239 177.363 177.300 -0.292 0.000 1.266 240 P CA -0.392 62.204 63.100 -0.839 0.000 0.807 240 P CB 1.332 32.443 31.700 -0.982 0.000 1.094 241 T N -2.995 111.525 114.554 -0.058 0.000 3.057 241 T HA 0.443 4.794 4.350 0.000 0.000 0.254 241 T C 0.653 175.411 174.700 0.098 0.000 1.094 241 T CA 0.210 62.360 62.100 0.084 0.000 1.088 241 T CB -0.160 68.834 68.868 0.210 0.000 0.934 241 T HN 0.623 nan 8.240 nan 0.000 0.497 242 A N 0.243 123.062 122.820 -0.001 0.000 2.556 242 A HA 0.765 5.085 4.320 0.000 0.000 0.294 242 A C -1.421 176.121 177.584 -0.070 0.000 1.091 242 A CA -0.746 51.216 52.037 -0.125 0.000 0.704 242 A CB 2.049 20.800 19.000 -0.415 0.000 1.300 242 A HN 0.282 nan 8.150 nan 0.000 0.406 243 V N 0.850 120.737 119.914 -0.045 0.000 2.760 243 V HA 0.532 4.652 4.120 0.000 0.000 0.309 243 V C -1.411 174.719 176.094 0.060 0.000 1.077 243 V CA -0.376 61.920 62.300 -0.007 0.000 0.910 243 V CB 1.868 33.649 31.823 -0.069 0.000 1.008 243 V HN 0.901 nan 8.190 nan 0.000 0.424 244 F N 4.719 124.594 119.950 -0.125 0.000 2.411 244 F HA 0.651 5.178 4.527 0.000 0.000 0.352 244 F C -0.152 175.533 175.800 -0.192 0.000 1.123 244 F CA -0.891 56.985 58.000 -0.208 0.000 1.044 244 F CB 0.964 39.617 39.000 -0.578 0.000 1.135 244 F HN 0.579 nan 8.300 nan 0.000 0.461 245 C N 5.735 124.618 119.300 -0.694 0.000 2.281 245 C HA 0.579 5.039 4.460 0.000 0.000 0.325 245 C C 1.387 175.863 174.990 -0.857 0.000 1.282 245 C CA -0.279 58.380 59.018 -0.599 0.000 1.640 245 C CB -0.339 27.249 27.740 -0.254 0.000 2.288 245 C HN 1.071 nan 8.230 nan 0.000 0.507 246 G N 3.659 112.004 108.800 -0.759 0.000 3.318 246 G HA2 0.458 4.418 3.960 0.000 0.000 0.230 246 G HA3 0.458 4.418 3.960 0.000 0.000 0.230 246 G C 0.542 175.394 174.900 -0.080 0.000 1.317 246 G CA 0.566 45.358 45.100 -0.513 0.000 1.197 246 G HN 1.394 nan 8.290 nan 0.000 0.514 247 G N -0.217 108.575 108.800 -0.013 0.000 2.139 247 G HA2 0.302 4.262 3.960 0.000 0.000 0.315 247 G HA3 0.302 4.262 3.960 0.000 0.000 0.315 247 G C -0.101 174.880 174.900 0.134 0.000 1.599 247 G CA -0.540 44.664 45.100 0.173 0.000 0.960 247 G HN -0.039 nan 8.290 nan 0.000 0.615 248 D N 1.437 121.929 120.400 0.153 0.000 2.172 248 D HA -0.148 4.492 4.640 0.000 0.000 0.196 248 D C 2.500 178.972 176.300 0.288 0.000 0.999 248 D CA 0.739 54.854 54.000 0.192 0.000 0.856 248 D CB 0.299 41.170 40.800 0.118 0.000 0.934 248 D HN 0.374 nan 8.370 nan 0.000 0.453 249 I N 0.351 121.055 120.570 0.222 0.000 2.179 249 I HA -0.176 3.994 4.170 0.000 0.000 0.242 249 I C 2.369 178.560 176.117 0.124 0.000 1.088 249 I CA 0.974 62.387 61.300 0.188 0.000 1.357 249 I CB -0.744 37.349 38.000 0.155 0.000 1.051 249 I HN 0.118 nan 8.210 nan 0.000 0.409 250 M N -0.026 119.644 119.600 0.116 0.000 2.175 250 M HA -0.147 4.333 4.480 0.000 0.000 0.264 250 M C 2.410 178.728 176.300 0.029 0.000 1.063 250 M CA 1.668 56.998 55.300 0.049 0.000 1.119 250 M CB -0.417 32.182 32.600 -0.002 0.000 1.377 250 M HN 0.219 nan 8.290 nan 0.000 0.415 251 A N 0.545 123.399 122.820 0.057 0.000 1.948 251 A HA -0.255 4.065 4.320 0.000 0.000 0.220 251 A C 2.171 179.783 177.584 0.047 0.000 1.177 251 A CA 2.043 54.117 52.037 0.061 0.000 0.636 251 A CB -0.791 18.286 19.000 0.128 0.000 0.815 251 A HN 0.616 nan 8.150 nan 0.000 0.449 252 M N -0.200 119.409 119.600 0.015 0.000 2.149 252 M HA -0.097 4.383 4.480 0.000 0.000 0.261 252 M C 1.968 178.201 176.300 -0.112 0.000 1.064 252 M CA 2.125 57.286 55.300 -0.233 0.000 1.102 252 M CB -0.441 31.894 32.600 -0.441 0.000 1.369 252 M HN 0.325 nan 8.290 nan 0.000 0.408 253 G N -0.564 108.223 108.800 -0.022 0.000 2.408 253 G HA2 -0.076 3.884 3.960 0.000 0.000 0.217 253 G HA3 -0.076 3.884 3.960 0.000 0.000 0.217 253 G C 1.522 176.446 174.900 0.040 0.000 1.150 253 G CA 0.777 45.918 45.100 0.068 0.000 0.776 253 G HN 0.644 nan 8.290 nan 0.000 0.542 254 A N 0.492 123.297 122.820 -0.024 0.000 1.902 254 A HA 0.058 4.378 4.320 0.000 0.000 0.217 254 A C 2.339 179.874 177.584 -0.082 0.000 1.181 254 A CA 1.404 53.393 52.037 -0.080 0.000 0.623 254 A CB -0.468 18.489 19.000 -0.070 0.000 0.818 254 A HN 0.295 nan 8.150 nan 0.000 0.443 255 L N -0.418 120.778 121.223 -0.045 0.000 2.042 255 L HA -0.199 4.141 4.340 0.000 0.000 0.210 255 L C 2.800 179.648 176.870 -0.036 0.000 1.076 255 L CA 1.839 56.658 54.840 -0.034 0.000 0.749 255 L CB -1.222 40.823 42.059 -0.024 0.000 0.893 255 L HN 0.636 nan 8.230 nan 0.000 0.432 256 C N -1.119 118.173 119.300 -0.013 0.000 2.446 256 C HA -0.098 4.362 4.460 0.000 0.000 0.277 256 C C 3.008 178.010 174.990 0.019 0.000 1.275 256 C CA 0.690 59.736 59.018 0.047 0.000 1.727 256 C CB -1.163 26.658 27.740 0.134 0.000 2.010 256 C HN 0.594 nan 8.230 nan 0.000 0.486 257 A N 0.758 123.478 122.820 -0.166 0.000 1.883 257 A HA 0.025 4.345 4.320 0.000 0.000 0.217 257 A C 2.538 179.965 177.584 -0.261 0.000 1.186 257 A CA 2.595 54.308 52.037 -0.540 0.000 0.624 257 A CB -1.367 17.155 19.000 -0.797 0.000 0.822 257 A HN 0.912 nan 8.150 nan 0.000 0.444 258 A N -0.215 122.503 122.820 -0.170 0.000 1.883 258 A HA -0.252 4.068 4.320 0.000 0.000 0.217 258 A C 1.859 179.404 177.584 -0.066 0.000 1.186 258 A CA 2.371 54.342 52.037 -0.109 0.000 0.624 258 A CB -0.893 18.058 19.000 -0.080 0.000 0.822 258 A HN 0.559 nan 8.150 nan 0.000 0.444 259 D N -0.415 119.960 120.400 -0.042 0.000 2.106 259 D HA -0.173 4.467 4.640 0.000 0.000 0.191 259 D C 1.869 178.165 176.300 -0.008 0.000 0.997 259 D CA 1.736 55.727 54.000 -0.016 0.000 0.834 259 D CB -0.229 40.571 40.800 -0.000 0.000 0.956 259 D HN 0.629 nan 8.370 nan 0.000 0.448 260 E N -0.947 119.255 120.200 0.003 0.000 2.333 260 E HA -0.105 4.245 4.350 0.000 0.000 0.198 260 E C 1.583 178.183 176.600 0.000 0.000 1.007 260 E CA 0.393 56.807 56.400 0.024 0.000 0.845 260 E CB -0.049 29.704 29.700 0.088 0.000 0.766 260 E HN 0.435 nan 8.360 nan 0.000 0.507 261 M N -0.859 118.722 119.600 -0.031 0.000 2.431 261 M HA 0.120 4.600 4.480 0.000 0.000 0.237 261 M C 1.016 177.300 176.300 -0.027 0.000 1.130 261 M CA 0.285 55.563 55.300 -0.036 0.000 1.002 261 M CB 0.968 33.529 32.600 -0.066 0.000 1.524 261 M HN 0.280 nan 8.290 nan 0.000 0.482 262 G N 0.562 109.350 108.800 -0.019 0.000 2.199 262 G HA2 -0.224 3.736 3.960 0.000 0.000 0.254 262 G HA3 -0.224 3.736 3.960 0.000 0.000 0.254 262 G C -0.153 174.737 174.900 -0.017 0.000 0.982 262 G CA -0.270 44.822 45.100 -0.014 0.000 0.632 262 G HN 0.281 nan 8.290 nan 0.000 0.529 263 L N 0.733 121.940 121.223 -0.026 0.000 2.375 263 L HA 0.649 4.989 4.340 0.000 0.000 0.271 263 L C 1.102 177.960 176.870 -0.019 0.000 1.107 263 L CA -0.363 54.462 54.840 -0.025 0.000 0.806 263 L CB 0.943 42.979 42.059 -0.037 0.000 1.146 263 L HN 0.223 nan 8.230 nan 0.000 0.447 264 R N 0.757 121.250 120.500 -0.012 0.000 2.474 264 R HA 0.716 5.056 4.340 0.000 0.000 0.295 264 R C -1.302 174.997 176.300 -0.001 0.000 0.980 264 R CA -0.787 55.311 56.100 -0.004 0.000 0.934 264 R CB 1.875 32.176 30.300 0.001 0.000 1.101 264 R HN 0.321 nan 8.270 nan 0.000 0.469 265 V N 4.364 124.280 119.914 0.005 0.000 2.448 265 V HA 0.291 4.411 4.120 0.000 0.000 0.295 265 V C -1.748 174.359 176.094 0.022 0.000 1.025 265 V CA -1.218 61.089 62.300 0.011 0.000 0.859 265 V CB 1.993 33.822 31.823 0.009 0.000 0.988 265 V HN 0.799 nan 8.190 nan 0.000 0.431 266 P HA 0.172 nan 4.420 nan 0.000 0.272 266 P C 0.613 177.937 177.300 0.039 0.000 1.408 266 P CA -0.093 63.028 63.100 0.036 0.000 0.996 266 P CB 0.896 32.627 31.700 0.052 0.000 1.481 267 Q N 0.537 120.352 119.800 0.025 0.000 2.061 267 Q HA -0.156 4.184 4.340 0.000 0.000 0.204 267 Q C 1.487 177.497 176.000 0.017 0.000 0.984 267 Q CA 2.121 57.935 55.803 0.018 0.000 0.846 267 Q CB -0.264 28.480 28.738 0.010 0.000 0.902 267 Q HN 0.293 nan 8.270 nan 0.000 0.421 268 D N -1.366 119.040 120.400 0.011 0.000 2.338 268 D HA 0.059 4.700 4.640 0.000 0.000 0.224 268 D C -0.071 176.233 176.300 0.007 0.000 0.967 268 D CA 0.559 54.561 54.000 0.003 0.000 0.896 268 D CB 0.665 41.459 40.800 -0.009 0.000 1.028 268 D HN 0.062 nan 8.370 nan 0.000 0.493 269 V N 0.052 119.967 119.914 0.003 0.000 2.760 269 V HA 0.521 4.641 4.120 0.000 0.000 0.309 269 V C -0.127 175.970 176.094 0.004 0.000 1.077 269 V CA -0.981 61.316 62.300 -0.006 0.000 0.910 269 V CB 2.131 33.926 31.823 -0.046 0.000 1.008 269 V HN -0.194 nan 8.190 nan 0.000 0.424 270 S N 3.801 119.499 115.700 -0.004 0.000 2.578 270 S HA 0.849 5.319 4.470 0.000 0.000 0.283 270 S C -0.732 173.841 174.600 -0.045 0.000 1.195 270 S CA -0.423 57.760 58.200 -0.028 0.000 1.050 270 S CB 1.392 64.515 63.200 -0.128 0.000 1.012 270 S HN 0.707 nan 8.310 nan 0.000 0.511 271 L N 3.505 124.725 121.223 -0.005 0.000 2.464 271 L HA 0.696 5.036 4.340 0.000 0.000 0.266 271 L C -1.347 175.556 176.870 0.053 0.000 0.965 271 L CA -0.518 54.330 54.840 0.012 0.000 0.833 271 L CB 1.561 43.623 42.059 0.005 0.000 1.296 271 L HN 0.740 nan 8.230 nan 0.000 0.405 272 I N 3.266 123.887 120.570 0.084 0.000 2.545 272 I HA 0.794 4.965 4.170 0.000 0.000 0.292 272 I C 0.170 176.344 176.117 0.095 0.000 1.040 272 I CA -0.189 61.188 61.300 0.129 0.000 1.068 272 I CB 1.929 40.068 38.000 0.231 0.000 1.251 272 I HN 0.737 nan 8.210 nan 0.000 0.424 273 G N 4.856 113.695 108.800 0.065 0.000 2.736 273 G HA2 0.430 4.390 3.960 0.000 0.000 0.229 273 G HA3 0.430 4.390 3.960 0.000 0.000 0.229 273 G C -2.010 172.966 174.900 0.127 0.000 1.380 273 G CA -0.230 44.885 45.100 0.025 0.000 1.040 273 G HN 0.537 nan 8.290 nan 0.000 0.568 274 Y N -0.780 119.514 120.300 -0.009 0.000 2.390 274 Y HA 0.425 4.975 4.550 -0.000 0.000 0.324 274 Y C -0.273 175.650 175.900 0.039 0.000 1.151 274 Y CA -0.442 57.690 58.100 0.054 0.000 1.053 274 Y CB 1.866 40.368 38.460 0.070 0.000 1.277 274 Y HN 0.660 nan 8.280 nan 0.000 0.432 275 D N 1.752 122.176 120.400 0.041 0.000 1.666 275 D HA -0.189 4.451 4.640 0.000 0.000 0.260 275 D C -0.525 175.781 176.300 0.008 0.000 0.616 275 D CA 1.093 55.134 54.000 0.069 0.000 1.213 275 D CB -0.877 39.988 40.800 0.107 0.000 1.442 275 D HN 0.508 nan 8.370 nan 0.000 0.790 276 N N 0.366 119.061 118.700 -0.010 0.000 2.791 276 N HA -0.143 4.597 4.740 0.000 0.000 0.250 276 N C -0.269 175.239 175.510 -0.003 0.000 1.082 276 N CA 0.957 53.996 53.050 -0.017 0.000 0.680 276 N CB -1.563 36.970 38.487 0.077 0.000 0.918 276 N HN 0.542 nan 8.380 nan 0.000 0.555 277 V N -0.938 118.953 119.914 -0.038 0.000 3.237 277 V HA 0.262 4.382 4.120 0.000 0.000 0.305 277 V C 2.062 178.133 176.094 -0.037 0.000 1.096 277 V CA 0.395 62.687 62.300 -0.013 0.000 1.130 277 V CB 0.676 32.511 31.823 0.020 0.000 1.048 277 V HN 0.510 nan 8.190 nan 0.000 0.484 278 R N 1.474 121.977 120.500 0.006 0.000 2.162 278 R HA -0.198 4.142 4.340 0.000 0.000 0.245 278 R C 1.902 178.226 176.300 0.040 0.000 1.129 278 R CA 2.753 58.867 56.100 0.023 0.000 0.940 278 R CB -0.369 29.956 30.300 0.042 0.000 0.875 278 R HN 0.933 nan 8.270 nan 0.000 0.437 279 N N -0.090 118.648 118.700 0.064 0.000 2.515 279 N HA -0.032 4.708 4.740 0.000 0.000 0.185 279 N C 1.198 176.609 175.510 -0.165 0.000 1.109 279 N CA 0.819 53.955 53.050 0.143 0.000 0.903 279 N CB -0.060 38.611 38.487 0.307 0.000 0.969 279 N HN 0.307 nan 8.380 nan 0.000 0.450 280 A N 1.731 124.245 122.820 -0.509 0.000 1.903 280 A HA -0.225 4.095 4.320 0.000 0.000 0.219 280 A C 2.211 179.420 177.584 -0.624 0.000 1.191 280 A CA 1.430 52.886 52.037 -0.968 0.000 0.638 280 A CB -0.538 18.108 19.000 -0.590 0.000 0.823 280 A HN 0.167 nan 8.150 nan 0.000 0.451 281 R N -1.326 118.934 120.500 -0.400 0.000 2.241 281 R HA -0.126 4.214 4.340 0.000 0.000 0.224 281 R C 0.355 176.371 176.300 -0.474 0.000 1.101 281 R CA 1.233 57.070 56.100 -0.438 0.000 0.995 281 R CB -0.329 29.641 30.300 -0.551 0.000 0.870 281 R HN 0.669 nan 8.270 nan 0.000 0.463 282 Y N -1.110 119.182 120.300 -0.013 0.000 2.524 282 Y HA 0.212 4.762 4.550 0.000 0.000 0.266 282 Y C 0.128 176.196 175.900 0.280 0.000 1.180 282 Y CA -0.687 57.478 58.100 0.109 0.000 1.244 282 Y CB 0.135 38.653 38.460 0.096 0.000 1.125 282 Y HN -0.208 nan 8.280 nan 0.000 0.524 283 F N 0.295 120.295 119.950 0.083 0.000 2.399 283 F HA 0.350 4.877 4.527 -0.000 0.000 0.313 283 F C 0.858 176.685 175.800 0.044 0.000 1.202 283 F CA -1.072 56.965 58.000 0.061 0.000 1.192 283 F CB 0.547 39.567 39.000 0.033 0.000 1.256 283 F HN -0.343 nan 8.300 nan 0.000 0.558 284 T N 3.968 118.642 114.554 0.201 0.000 2.864 284 T HA 0.365 4.715 4.350 0.000 0.000 0.310 284 T C -2.257 172.493 174.700 0.084 0.000 1.040 284 T CA -0.968 61.201 62.100 0.115 0.000 0.977 284 T CB 1.380 70.291 68.868 0.073 0.000 0.976 284 T HN 0.249 nan 8.240 nan 0.000 0.459 285 P HA 0.525 nan 4.420 nan 0.000 0.282 285 P C -0.628 176.732 177.300 0.100 0.000 1.287 285 P CA -0.724 62.422 63.100 0.078 0.000 0.792 285 P CB 0.582 32.312 31.700 0.050 0.000 1.163 286 A N 0.771 123.620 122.820 0.048 0.000 2.545 286 A HA 0.093 4.413 4.320 0.000 0.000 0.253 286 A C 0.255 177.833 177.584 -0.011 0.000 1.074 286 A CA -0.105 51.927 52.037 -0.008 0.000 0.760 286 A CB -1.132 17.825 19.000 -0.071 0.000 1.005 286 A HN 0.521 nan 8.150 nan 0.000 0.506 287 L N 3.613 124.813 121.223 -0.037 0.000 2.477 287 L HA 0.193 4.533 4.340 0.000 0.000 0.272 287 L C 0.730 177.553 176.870 -0.078 0.000 1.157 287 L CA 1.032 55.848 54.840 -0.040 0.000 0.889 287 L CB 0.471 42.483 42.059 -0.079 0.000 1.158 287 L HN 0.689 nan 8.230 nan 0.000 0.473 288 T N 4.242 118.775 114.554 -0.035 0.000 2.794 288 T HA 0.467 4.817 4.350 0.000 0.000 0.296 288 T C 0.078 174.740 174.700 -0.063 0.000 0.949 288 T CA 0.011 62.074 62.100 -0.062 0.000 1.101 288 T CB 0.616 69.474 68.868 -0.016 0.000 0.905 288 T HN 0.816 nan 8.240 nan 0.000 0.516 289 T N 2.378 116.869 114.554 -0.105 0.000 2.731 289 T HA 0.556 4.906 4.350 0.000 0.000 0.300 289 T C -1.660 172.958 174.700 -0.135 0.000 1.283 289 T CA -0.728 61.321 62.100 -0.084 0.000 1.005 289 T CB 0.862 69.681 68.868 -0.081 0.000 1.420 289 T HN 0.279 nan 8.240 nan 0.000 0.503 290 I N 3.223 123.674 120.570 -0.199 0.000 2.330 290 I HA 0.268 4.438 4.170 0.000 0.000 0.289 290 I C 0.499 176.422 176.117 -0.323 0.000 1.001 290 I CA -0.533 60.568 61.300 -0.331 0.000 1.193 290 I CB 0.819 38.440 38.000 -0.632 0.000 1.345 290 I HN 0.729 nan 8.210 nan 0.000 0.461 291 H N 6.811 125.735 119.070 -0.244 0.000 3.017 291 H HA 0.094 4.650 4.556 0.000 0.000 0.276 291 H C -0.578 174.674 175.328 -0.126 0.000 1.062 291 H CA -0.170 55.782 56.048 -0.161 0.000 1.486 291 H CB 0.820 30.521 29.762 -0.102 0.000 1.507 291 H HN 0.473 nan 8.280 nan 0.000 0.508 292 Q N 7.805 127.352 119.800 -0.423 0.000 2.431 292 Q HA 0.291 4.631 4.340 0.000 0.000 0.249 292 Q C -2.606 173.146 176.000 -0.415 0.000 1.025 292 Q CA -2.458 53.181 55.803 -0.274 0.000 0.835 292 Q CB 1.231 30.008 28.738 0.065 0.000 1.207 292 Q HN 0.509 nan 8.270 nan 0.000 0.490 293 P HA 0.052 nan 4.420 nan 0.000 0.263 293 P C -0.292 176.939 177.300 -0.115 0.000 1.247 293 P CA 0.014 62.933 63.100 -0.301 0.000 0.876 293 P CB 0.784 32.388 31.700 -0.160 0.000 0.928 294 K N 2.245 122.590 120.400 -0.092 0.000 2.214 294 K HA -0.005 4.315 4.320 0.000 0.000 0.201 294 K C 1.165 177.737 176.600 -0.046 0.000 1.049 294 K CA 0.903 57.139 56.287 -0.086 0.000 0.978 294 K CB -0.362 32.070 32.500 -0.114 0.000 0.842 294 K HN 0.260 nan 8.250 nan 0.000 0.474 295 D N 1.119 121.505 120.400 -0.023 0.000 2.149 295 D HA -0.127 4.513 4.640 0.000 0.000 0.198 295 D C 1.946 178.241 176.300 -0.008 0.000 0.990 295 D CA 1.249 55.241 54.000 -0.014 0.000 0.839 295 D CB 0.077 40.882 40.800 0.009 0.000 0.948 295 D HN -0.009 nan 8.370 nan 0.000 0.460 296 S N -0.848 114.856 115.700 0.006 0.000 2.356 296 S HA -0.074 4.396 4.470 0.000 0.000 0.223 296 S C 1.931 176.533 174.600 0.004 0.000 1.032 296 S CA 0.582 58.789 58.200 0.012 0.000 1.005 296 S CB -0.258 62.956 63.200 0.024 0.000 0.867 296 S HN 0.204 nan 8.310 nan 0.000 0.449 297 L N 0.710 121.933 121.223 -0.001 0.000 1.970 297 L HA -0.118 4.222 4.340 0.000 0.000 0.212 297 L C 2.798 179.670 176.870 0.004 0.000 1.071 297 L CA 1.647 56.488 54.840 0.003 0.000 0.751 297 L CB -1.477 40.596 42.059 0.024 0.000 0.889 297 L HN 0.484 nan 8.230 nan 0.000 0.432 298 G N -0.242 108.556 108.800 -0.004 0.000 2.491 298 G HA2 -0.377 3.583 3.960 0.000 0.000 0.218 298 G HA3 -0.377 3.583 3.960 0.000 0.000 0.218 298 G C 1.407 176.316 174.900 0.015 0.000 1.180 298 G CA 1.195 46.290 45.100 -0.008 0.000 0.774 298 G HN 0.502 nan 8.290 nan 0.000 0.562 299 E N -0.178 120.021 120.200 -0.000 0.000 2.038 299 E HA -0.153 4.197 4.350 0.000 0.000 0.195 299 E C 2.546 179.188 176.600 0.070 0.000 1.000 299 E CA 2.002 58.415 56.400 0.022 0.000 0.803 299 E CB -0.508 29.193 29.700 0.001 0.000 0.750 299 E HN 0.332 nan 8.360 nan 0.000 0.448 300 T N 0.455 115.031 114.554 0.036 0.000 2.684 300 T HA -0.201 4.149 4.350 0.000 0.000 0.267 300 T C 1.851 176.565 174.700 0.024 0.000 1.036 300 T CA 1.632 63.747 62.100 0.024 0.000 1.148 300 T CB -0.577 68.292 68.868 0.002 0.000 0.863 300 T HN 0.421 nan 8.240 nan 0.000 0.436 301 A N 1.008 123.842 122.820 0.023 0.000 1.883 301 A HA -0.089 4.231 4.320 0.000 0.000 0.217 301 A C 2.050 179.656 177.584 0.036 0.000 1.186 301 A CA 1.702 53.745 52.037 0.011 0.000 0.624 301 A CB -1.094 17.908 19.000 0.003 0.000 0.822 301 A HN 0.511 nan 8.150 nan 0.000 0.444 302 F N 1.317 121.226 119.950 -0.068 0.000 2.171 302 F HA -0.195 4.332 4.527 -0.000 0.000 0.300 302 F C 2.003 177.763 175.800 -0.068 0.000 1.090 302 F CA 2.005 59.959 58.000 -0.076 0.000 1.293 302 F CB -0.155 38.785 39.000 -0.099 0.000 1.013 302 F HN 0.211 nan 8.300 nan 0.000 0.486 303 N N 0.216 118.943 118.700 0.044 0.000 2.216 303 N HA -0.139 4.601 4.740 0.000 0.000 0.183 303 N C 1.929 177.372 175.510 -0.111 0.000 1.017 303 N CA 1.586 54.608 53.050 -0.047 0.000 0.861 303 N CB -0.421 38.086 38.487 0.032 0.000 0.986 303 N HN 0.379 nan 8.380 nan 0.000 0.428 304 M N 0.005 119.558 119.600 -0.079 0.000 2.117 304 M HA -0.136 4.344 4.480 0.000 0.000 0.262 304 M C 1.926 178.159 176.300 -0.112 0.000 1.065 304 M CA 1.072 56.325 55.300 -0.077 0.000 1.114 304 M CB -0.241 32.324 32.600 -0.057 0.000 1.361 304 M HN 0.071 nan 8.290 nan 0.000 0.408 305 L N 0.419 121.543 121.223 -0.165 0.000 2.083 305 L HA -0.164 4.176 4.340 0.000 0.000 0.209 305 L C 2.015 178.760 176.870 -0.208 0.000 1.083 305 L CA 1.691 56.419 54.840 -0.187 0.000 0.752 305 L CB -0.593 41.325 42.059 -0.236 0.000 0.899 305 L HN 0.168 nan 8.230 nan 0.000 0.433 306 L N -0.599 120.447 121.223 -0.296 0.000 2.141 306 L HA -0.179 4.161 4.340 0.000 0.000 0.209 306 L C 2.306 179.109 176.870 -0.113 0.000 1.094 306 L CA 1.508 56.212 54.840 -0.226 0.000 0.763 306 L CB -1.191 40.697 42.059 -0.285 0.000 0.908 306 L HN 0.378 nan 8.230 nan 0.000 0.437 307 D N -0.666 119.674 120.400 -0.100 0.000 2.117 307 D HA -0.145 4.495 4.640 0.000 0.000 0.198 307 D C 2.158 178.428 176.300 -0.049 0.000 0.982 307 D CA 0.853 54.818 54.000 -0.059 0.000 0.828 307 D CB 0.288 41.057 40.800 -0.051 0.000 0.967 307 D HN 0.316 nan 8.370 nan 0.000 0.464 308 R N 0.214 120.680 120.500 -0.058 0.000 2.148 308 R HA 0.011 4.351 4.340 0.000 0.000 0.227 308 R C 2.484 178.762 176.300 -0.037 0.000 1.103 308 R CA 0.301 56.375 56.100 -0.043 0.000 0.983 308 R CB -0.024 30.250 30.300 -0.045 0.000 0.874 308 R HN 0.251 nan 8.270 nan 0.000 0.451 309 I N 0.792 121.335 120.570 -0.045 0.000 2.286 309 I HA -0.179 3.991 4.170 0.000 0.000 0.248 309 I C 1.636 177.742 176.117 -0.018 0.000 1.115 309 I CA 1.065 62.347 61.300 -0.030 0.000 1.392 309 I CB 0.071 38.053 38.000 -0.029 0.000 1.065 309 I HN 0.033 nan 8.210 nan 0.000 0.418 310 V N -1.519 118.384 119.914 -0.018 0.000 3.189 310 V HA 0.297 4.417 4.120 0.000 0.000 0.366 310 V C 0.245 176.333 176.094 -0.011 0.000 1.313 310 V CA -0.368 61.926 62.300 -0.010 0.000 1.302 310 V CB -1.573 30.246 31.823 -0.006 0.000 1.260 310 V HN 0.555 nan 8.190 nan 0.000 0.484 311 N N 0.802 119.494 118.700 -0.014 0.000 2.714 311 N HA -0.216 4.524 4.740 0.000 0.000 0.252 311 N C -0.232 175.271 175.510 -0.013 0.000 1.014 311 N CA 1.041 54.083 53.050 -0.012 0.000 0.735 311 N CB -0.794 37.689 38.487 -0.008 0.000 0.924 311 N HN 0.758 nan 8.380 nan 0.000 0.540 312 K N 0.538 120.927 120.400 -0.017 0.000 2.203 312 K HA 0.380 4.700 4.320 0.000 0.000 0.251 312 K C -0.100 176.488 176.600 -0.019 0.000 0.944 312 K CA -0.937 55.340 56.287 -0.017 0.000 0.829 312 K CB 1.070 33.559 32.500 -0.018 0.000 1.125 312 K HN 0.291 nan 8.250 nan 0.000 0.430 313 R N 1.062 121.553 120.500 -0.015 0.000 3.038 313 R HA -0.272 4.068 4.340 0.000 0.000 0.242 313 R C -0.572 175.719 176.300 -0.015 0.000 0.866 313 R CA 0.956 57.047 56.100 -0.015 0.000 0.601 313 R CB -1.955 28.335 30.300 -0.017 0.000 1.107 313 R HN 0.765 nan 8.270 nan 0.000 0.492 314 E N 1.226 121.419 120.200 -0.011 0.000 2.347 314 E HA -0.111 4.239 4.350 0.000 0.000 0.196 314 E C 0.544 177.146 176.600 0.003 0.000 1.008 314 E CA 0.893 57.289 56.400 -0.007 0.000 0.852 314 E CB 0.097 29.792 29.700 -0.008 0.000 0.783 314 E HN 0.728 nan 8.360 nan 0.000 0.505 315 E N 2.158 122.359 120.200 0.001 0.000 2.398 315 E HA 0.101 4.451 4.350 0.000 0.000 0.263 315 E C -2.419 174.182 176.600 0.003 0.000 1.046 315 E CA -2.298 54.106 56.400 0.007 0.000 0.908 315 E CB -0.207 29.494 29.700 0.001 0.000 0.963 315 E HN -0.208 nan 8.360 nan 0.000 0.431 316 P HA -0.018 nan 4.420 nan 0.000 0.264 316 P C -0.708 176.574 177.300 -0.030 0.000 1.179 316 P CA 0.481 63.572 63.100 -0.015 0.000 0.763 316 P CB 0.374 32.063 31.700 -0.020 0.000 0.806 317 Q N 0.897 120.669 119.800 -0.047 0.000 2.445 317 Q HA 0.679 5.019 4.340 0.000 0.000 0.281 317 Q C -0.922 175.039 176.000 -0.066 0.000 1.101 317 Q CA -0.659 55.115 55.803 -0.048 0.000 0.833 317 Q CB 1.878 30.588 28.738 -0.047 0.000 1.416 317 Q HN 0.286 nan 8.270 nan 0.000 0.451 318 S N 1.205 116.870 115.700 -0.057 0.000 2.659 318 S HA 0.610 5.080 4.470 0.000 0.000 0.312 318 S C -1.268 173.294 174.600 -0.063 0.000 1.114 318 S CA -0.541 57.619 58.200 -0.067 0.000 1.063 318 S CB 0.154 63.324 63.200 -0.049 0.000 0.996 318 S HN 0.489 nan 8.310 nan 0.000 0.478 319 I N 4.177 124.695 120.570 -0.087 0.000 2.312 319 I HA 0.462 4.632 4.170 0.000 0.000 0.290 319 I C 0.186 176.257 176.117 -0.077 0.000 1.008 319 I CA -0.284 60.971 61.300 -0.076 0.000 1.226 319 I CB 1.309 39.255 38.000 -0.091 0.000 1.371 319 I HN 0.575 nan 8.210 nan 0.000 0.468 320 E N 6.509 126.673 120.200 -0.059 0.000 2.222 320 E HA 0.702 5.052 4.350 0.000 0.000 0.267 320 E C -1.368 175.164 176.600 -0.113 0.000 0.884 320 E CA -0.821 55.523 56.400 -0.093 0.000 0.764 320 E CB 2.271 31.916 29.700 -0.091 0.000 1.169 320 E HN 0.455 nan 8.360 nan 0.000 0.413 321 V N 0.846 120.651 119.914 -0.181 0.000 2.914 321 V HA 0.596 4.716 4.120 0.000 0.000 0.314 321 V C -0.988 174.918 176.094 -0.315 0.000 1.084 321 V CA -0.799 61.410 62.300 -0.151 0.000 0.963 321 V CB 1.934 33.733 31.823 -0.040 0.000 1.025 321 V HN 0.709 nan 8.190 nan 0.000 0.432 322 H N 3.022 122.120 119.070 0.047 0.000 2.547 322 H HA 0.571 5.127 4.556 0.000 0.000 0.342 322 H C -2.599 172.755 175.328 0.043 0.000 1.048 322 H CA -1.426 54.656 56.048 0.057 0.000 1.204 322 H CB 2.557 32.352 29.762 0.055 0.000 1.493 322 H HN 0.629 nan 8.280 nan 0.000 0.511 323 P HA 0.198 nan 4.420 nan 0.000 0.274 323 P C -0.377 176.971 177.300 0.080 0.000 1.237 323 P CA -0.515 62.618 63.100 0.056 0.000 0.793 323 P CB 1.542 33.269 31.700 0.045 0.000 0.977 324 R N 1.020 121.556 120.500 0.059 0.000 2.725 324 R HA 0.592 4.932 4.340 0.000 0.000 0.277 324 R C -0.766 175.527 176.300 -0.011 0.000 0.987 324 R CA -1.173 54.958 56.100 0.051 0.000 0.901 324 R CB 1.153 31.501 30.300 0.080 0.000 1.207 324 R HN 0.301 nan 8.270 nan 0.000 0.463 325 L N 3.845 125.036 121.223 -0.052 0.000 2.331 325 L HA 0.398 4.738 4.340 0.000 0.000 0.278 325 L C -0.861 175.926 176.870 -0.139 0.000 1.106 325 L CA -0.315 54.447 54.840 -0.130 0.000 0.824 325 L CB 0.740 42.694 42.059 -0.176 0.000 1.142 325 L HN 0.763 nan 8.230 nan 0.000 0.443 326 I N 5.314 125.786 120.570 -0.163 0.000 2.405 326 I HA 0.214 4.384 4.170 0.000 0.000 0.280 326 I C 0.092 176.103 176.117 -0.176 0.000 1.027 326 I CA -0.338 60.872 61.300 -0.151 0.000 1.161 326 I CB 1.273 39.191 38.000 -0.137 0.000 1.300 326 I HN 0.552 nan 8.210 nan 0.000 0.463 327 E N 6.496 126.593 120.200 -0.171 0.000 2.299 327 E HA 0.275 4.625 4.350 0.000 0.000 0.272 327 E C 0.054 176.606 176.600 -0.079 0.000 1.043 327 E CA 0.068 56.384 56.400 -0.140 0.000 0.895 327 E CB 1.418 31.073 29.700 -0.076 0.000 1.011 327 E HN 0.537 nan 8.360 nan 0.000 0.432 328 R N 2.230 122.695 120.500 -0.057 0.000 2.720 328 R HA 0.387 4.727 4.340 0.000 0.000 0.100 328 R C 0.819 177.114 176.300 -0.009 0.000 1.008 328 R CA -0.533 55.538 56.100 -0.048 0.000 0.823 328 R CB 0.380 30.632 30.300 -0.080 0.000 0.714 328 R HN 0.238 nan 8.270 nan 0.000 0.365 329 R N 0.448 120.946 120.500 -0.002 0.000 2.549 329 R HA 0.146 4.486 4.340 0.000 0.000 0.344 329 R C 0.941 177.263 176.300 0.037 0.000 0.979 329 R CA 0.184 56.296 56.100 0.020 0.000 1.140 329 R CB 0.972 31.279 30.300 0.012 0.000 1.377 329 R HN 0.384 nan 8.270 nan 0.000 0.541 330 S N -0.897 114.828 115.700 0.042 0.000 2.605 330 S HA 0.165 4.635 4.470 0.000 0.000 0.217 330 S C 0.529 175.166 174.600 0.061 0.000 0.958 330 S CA -0.285 57.946 58.200 0.051 0.000 0.919 330 S CB 0.458 63.691 63.200 0.055 0.000 0.780 330 S HN -0.100 nan 8.310 nan 0.000 0.507 331 V N 1.436 121.401 119.914 0.086 0.000 2.588 331 V HA 0.838 4.958 4.120 0.000 0.000 0.304 331 V C 0.048 176.206 176.094 0.106 0.000 1.042 331 V CA -0.481 61.882 62.300 0.105 0.000 0.877 331 V CB 1.306 33.253 31.823 0.206 0.000 0.996 331 V HN 0.527 nan 8.190 nan 0.000 0.425 332 A N 2.920 125.814 122.820 0.124 0.000 2.387 332 A HA 0.796 5.116 4.320 0.000 0.000 0.303 332 A C -0.817 176.868 177.584 0.169 0.000 1.145 332 A CA -0.714 51.393 52.037 0.117 0.000 0.801 332 A CB 0.946 19.998 19.000 0.087 0.000 1.342 332 A HN 0.708 nan 8.150 nan 0.000 0.440 333 D N 0.768 121.196 120.400 0.047 0.000 2.425 333 D HA 0.418 5.058 4.640 0.000 0.000 0.247 333 D C 0.727 176.911 176.300 -0.194 0.000 1.147 333 D CA 1.130 55.103 54.000 -0.044 0.000 0.879 333 D CB 0.970 41.735 40.800 -0.058 0.000 1.179 333 D HN 0.708 nan 8.370 nan 0.000 0.456 334 G N 2.151 110.665 108.800 -0.478 0.000 2.537 334 G HA2 0.277 4.237 3.960 0.000 0.000 0.273 334 G HA3 0.277 4.237 3.960 0.000 0.000 0.273 334 G C -1.439 173.256 174.900 -0.341 0.000 1.189 334 G CA -0.988 43.618 45.100 -0.823 0.000 0.881 334 G HN 0.297 nan 8.290 nan 0.000 0.535 335 P HA -0.051 nan 4.420 nan 0.000 0.228 335 P C 0.462 177.481 177.300 -0.469 0.000 1.151 335 P CA 0.931 63.822 63.100 -0.348 0.000 0.770 335 P CB 0.080 31.539 31.700 -0.402 0.000 0.786 336 F N -0.488 119.386 119.950 -0.127 0.000 2.647 336 F HA 0.289 4.816 4.527 0.000 0.000 0.300 336 F C 1.460 177.225 175.800 -0.058 0.000 1.106 336 F CA -0.776 57.182 58.000 -0.071 0.000 1.313 336 F CB -0.087 38.884 39.000 -0.049 0.000 1.007 336 F HN -0.220 nan 8.300 nan 0.000 0.536 337 R N 0.867 121.377 120.500 0.016 0.000 2.531 337 R HA 0.337 4.677 4.340 0.000 0.000 0.273 337 R C -0.622 175.714 176.300 0.061 0.000 1.070 337 R CA 0.360 56.468 56.100 0.013 0.000 1.112 337 R CB 0.489 30.755 30.300 -0.058 0.000 1.049 337 R HN 0.091 nan 8.270 nan 0.000 0.508 338 D N 2.201 122.685 120.400 0.140 0.000 4.569 338 D HA 0.000 4.640 4.640 0.000 0.000 0.176 338 D C -1.031 175.400 176.300 0.219 0.000 1.237 338 D CA -0.072 54.008 54.000 0.134 0.000 1.009 338 D CB -0.848 40.007 40.800 0.092 0.000 1.341 338 D HN 0.493 nan 8.370 nan 0.000 0.874 339 Y N 0.747 121.045 120.300 -0.003 0.000 2.205 339 Y HA 0.409 4.959 4.550 0.000 0.000 0.292 339 Y C 2.053 177.952 175.900 -0.001 0.000 1.119 339 Y CA 1.088 59.187 58.100 -0.002 0.000 1.117 339 Y CB 0.376 38.833 38.460 -0.005 0.000 1.037 339 Y HN 0.201 nan 8.280 nan 0.000 0.510 340 R N -1.416 119.182 120.500 0.163 0.000 3.260 340 R HA 0.296 4.636 4.340 0.000 0.000 0.094 340 R C -1.224 175.113 176.300 0.062 0.000 0.529 340 R CA -0.158 55.990 56.100 0.081 0.000 0.295 340 R CB 0.477 30.818 30.300 0.068 0.000 0.761 340 R HN 0.123 nan 8.270 nan 0.000 0.317 341 R N 0.000 120.531 120.500 0.051 0.000 2.786 341 R HA 0.000 4.340 4.340 0.000 0.000 0.208 341 R CA 0.000 56.122 56.100 0.036 0.000 0.921 341 R CB 0.000 30.315 30.300 0.025 0.000 0.687 341 R HN 0.000 nan 8.270 nan 0.000 0.535