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 3mdo_1_B DATA FIRST_RESID 26 DATA SEQUENCE DKGIFPKAFC KIIPDILGGD PEYCNIXHAD GAGTKSSLAY XYWKETGDLS DATA SEQUENCE VWKGIAQDAL IXNIDDLLCV GAVDNILVSS TIGRNKLLVP GEVISAIING DATA SEQUENCE TDELLAELRE XGVGCYATGG ETADVGDLVR TIIVDSTVTC RXKRSDVIDN DATA SEQUENCE KNIQGGDVIV GLASSGQATY EKEYNGGXGS NGLTSARHDV FSKYLAKKYP DATA SEQUENCE ESYDAAVPKE LVYSGGLKLT DKIEELGIDA GKXVLSPTRT YAPVIKVLLD DATA SEQUENCE KLRSQIHGXV HCSGGAQTKV XHFVENKRVT KDNLFPIPPL FRTIQEQSGT DATA SEQUENCE DWSEXYKVFN XGHRXEIYIA PEHAEEVIGI SKSFGIDAQI VGFVEEADKN DATA SEQUENCE ELIIESEKGR FTY 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 26 D HA 0.000 nan 4.640 nan 0.000 0.175 26 D C 0.000 176.305 176.300 0.008 0.000 2.045 26 D CA 0.000 54.001 54.000 0.002 0.000 0.868 26 D CB 0.000 40.798 40.800 -0.003 0.000 0.688 27 K N 0.437 120.843 120.400 0.011 0.000 2.387 27 K HA 0.604 4.925 4.320 0.001 0.000 0.198 27 K C 1.191 177.817 176.600 0.044 0.000 1.022 27 K CA 0.860 57.161 56.287 0.023 0.000 1.128 27 K CB 0.118 32.630 32.500 0.021 0.000 0.853 27 K HN 1.766 nan 8.250 nan 0.000 0.523 28 G N 1.205 110.024 108.800 0.033 0.000 2.681 28 G HA2 -0.275 3.685 3.960 0.001 0.000 0.220 28 G HA3 -0.275 3.685 3.960 0.001 0.000 0.220 28 G C 0.598 175.504 174.900 0.010 0.000 1.353 28 G CA -0.184 44.941 45.100 0.041 0.000 0.872 28 G HN 0.561 nan 8.290 nan 0.000 0.557 29 I N -3.408 117.158 120.570 -0.006 0.000 3.419 29 I HA 0.545 4.716 4.170 0.001 0.000 0.286 29 I C 0.582 176.481 176.117 -0.362 0.000 1.268 29 I CA 0.580 61.777 61.300 -0.171 0.000 1.414 29 I CB 0.078 37.951 38.000 -0.212 0.000 1.074 29 I HN 0.175 nan 8.210 nan 0.000 0.457 30 F N 2.073 122.043 119.950 0.032 0.000 2.660 30 F HA 0.457 4.984 4.527 0.001 0.000 0.352 30 F C -1.882 173.948 175.800 0.051 0.000 1.257 30 F CA -2.078 55.946 58.000 0.039 0.000 1.200 30 F CB 0.744 39.769 39.000 0.042 0.000 1.473 30 F HN -0.184 nan 8.300 nan 0.000 0.561 31 P HA -0.164 nan 4.420 nan 0.000 0.218 31 P C 0.851 178.237 177.300 0.142 0.000 1.146 31 P CA 1.417 64.582 63.100 0.109 0.000 0.813 31 P CB 0.255 31.989 31.700 0.056 0.000 0.778 32 K N -1.404 119.110 120.400 0.190 0.000 2.372 32 K HA 0.311 4.632 4.320 0.001 0.000 0.200 32 K C 0.740 177.531 176.600 0.318 0.000 1.022 32 K CA -0.191 56.239 56.287 0.240 0.000 1.125 32 K CB 0.039 32.657 32.500 0.197 0.000 0.855 32 K HN 0.034 nan 8.250 nan 0.000 0.524 33 A N 0.093 123.071 122.820 0.263 0.000 2.406 33 A HA 0.094 4.414 4.320 0.001 0.000 0.243 33 A C 0.681 178.428 177.584 0.272 0.000 1.082 33 A CA -0.243 51.908 52.037 0.191 0.000 0.786 33 A CB -0.035 19.044 19.000 0.132 0.000 1.029 33 A HN 0.357 nan 8.150 nan 0.000 0.495 34 F N 0.508 120.444 119.950 -0.023 0.000 2.234 34 F HA -0.027 4.500 4.527 0.001 0.000 0.299 34 F C 0.842 176.715 175.800 0.121 0.000 1.087 34 F CA 0.793 58.773 58.000 -0.035 0.000 1.340 34 F CB 0.018 38.882 39.000 -0.227 0.000 1.031 34 F HN 0.445 nan 8.300 nan 0.000 0.500 35 C N 0.702 120.072 119.300 0.117 0.000 2.529 35 C HA 0.350 4.810 4.460 0.001 0.000 0.329 35 C C -0.106 174.931 174.990 0.078 0.000 1.194 35 C CA -1.625 57.407 59.018 0.023 0.000 1.779 35 C CB 1.353 29.068 27.740 -0.042 0.000 2.322 35 C HN 0.150 nan 8.230 nan 0.000 0.500 36 K N 2.026 122.477 120.400 0.085 0.000 2.447 36 K HA 0.367 4.687 4.320 0.001 0.000 0.281 36 K C -0.970 175.699 176.600 0.117 0.000 1.031 36 K CA 0.451 56.800 56.287 0.103 0.000 1.019 36 K CB 0.185 32.739 32.500 0.090 0.000 0.918 36 K HN 0.561 nan 8.250 nan 0.000 0.476 37 I N 6.991 127.652 120.570 0.151 0.000 2.474 37 I HA 0.362 4.533 4.170 0.001 0.000 0.294 37 I C 0.149 176.359 176.117 0.155 0.000 1.005 37 I CA -1.035 60.372 61.300 0.178 0.000 1.113 37 I CB 1.480 39.655 38.000 0.293 0.000 1.289 37 I HN 0.574 nan 8.210 nan 0.000 0.436 38 I N 3.273 123.917 120.570 0.124 0.000 3.170 38 I HA 0.736 4.906 4.170 0.001 0.000 0.312 38 I C -2.773 173.397 176.117 0.087 0.000 1.085 38 I CA -2.763 58.589 61.300 0.086 0.000 0.999 38 I CB 1.653 39.693 38.000 0.066 0.000 1.233 38 I HN 0.179 nan 8.210 nan 0.000 0.467 39 P HA 0.039 nan 4.420 nan 0.000 0.271 39 P C -0.982 176.363 177.300 0.076 0.000 1.244 39 P CA 0.040 63.177 63.100 0.063 0.000 0.793 39 P CB 0.289 32.011 31.700 0.037 0.000 0.984 40 D N 1.119 121.572 120.400 0.089 0.000 2.597 40 D HA -0.005 4.636 4.640 0.001 0.000 0.228 40 D C 1.106 177.434 176.300 0.048 0.000 1.120 40 D CA 0.223 54.274 54.000 0.086 0.000 1.083 40 D CB -0.817 40.056 40.800 0.120 0.000 1.116 40 D HN 0.061 nan 8.370 nan 0.000 0.487 41 I N 1.774 122.368 120.570 0.040 0.000 2.286 41 I HA -0.258 3.912 4.170 0.001 0.000 0.248 41 I C 2.118 178.243 176.117 0.013 0.000 1.115 41 I CA 0.830 62.145 61.300 0.025 0.000 1.392 41 I CB -0.502 37.513 38.000 0.025 0.000 1.065 41 I HN 0.450 nan 8.210 nan 0.000 0.418 42 L N 0.105 121.335 121.223 0.011 0.000 2.056 42 L HA -0.104 4.236 4.340 0.001 0.000 0.207 42 L C 2.255 179.109 176.870 -0.027 0.000 1.078 42 L CA 1.604 56.440 54.840 -0.006 0.000 0.749 42 L CB -0.697 41.358 42.059 -0.006 0.000 0.901 42 L HN 0.306 nan 8.230 nan 0.000 0.433 43 G N -2.464 106.313 108.800 -0.039 0.000 3.062 43 G HA2 0.286 4.247 3.960 0.001 0.000 0.228 43 G HA3 0.286 4.247 3.960 0.001 0.000 0.228 43 G C 1.147 176.023 174.900 -0.041 0.000 1.094 43 G CA 0.414 45.472 45.100 -0.070 0.000 0.782 43 G HN 0.418 nan 8.290 nan 0.000 0.541 44 G N 0.398 109.193 108.800 -0.008 0.000 2.203 44 G HA2 -0.282 3.679 3.960 0.001 0.000 0.263 44 G HA3 -0.282 3.679 3.960 0.001 0.000 0.263 44 G C -0.097 174.818 174.900 0.026 0.000 1.012 44 G CA 0.498 45.603 45.100 0.009 0.000 0.749 44 G HN 0.542 nan 8.290 nan 0.000 0.512 45 D N -0.232 120.196 120.400 0.047 0.000 2.303 45 D HA 0.452 5.092 4.640 0.001 0.000 0.236 45 D C -0.878 175.514 176.300 0.154 0.000 1.068 45 D CA -2.132 51.929 54.000 0.102 0.000 0.830 45 D CB 1.688 42.562 40.800 0.124 0.000 1.109 45 D HN 0.041 nan 8.370 nan 0.000 0.496 46 P HA -0.071 nan 4.420 nan 0.000 0.222 46 P C 0.490 177.843 177.300 0.088 0.000 1.147 46 P CA 0.941 64.091 63.100 0.083 0.000 0.790 46 P CB 0.350 32.081 31.700 0.050 0.000 0.780 47 E N -2.473 117.800 120.200 0.122 0.000 2.481 47 E HA -0.031 4.319 4.350 0.001 0.000 0.195 47 E C 0.024 176.552 176.600 -0.121 0.000 1.047 47 E CA 0.335 56.739 56.400 0.007 0.000 0.867 47 E CB -0.129 29.558 29.700 -0.022 0.000 0.858 47 E HN 0.353 nan 8.360 nan 0.000 0.513 48 Y N -0.185 120.143 120.300 0.047 0.000 2.602 48 Y HA 0.382 4.932 4.550 0.001 0.000 0.330 48 Y C 0.341 176.283 175.900 0.070 0.000 1.114 48 Y CA -1.316 56.817 58.100 0.055 0.000 1.182 48 Y CB 1.338 39.821 38.460 0.038 0.000 1.305 48 Y HN 0.016 nan 8.280 nan 0.000 0.502 49 C N -0.981 118.470 119.300 0.251 0.000 3.291 49 C HA 0.733 5.194 4.460 0.001 0.000 0.316 49 C C -1.302 173.787 174.990 0.165 0.000 1.391 49 C CA -1.244 57.887 59.018 0.190 0.000 1.394 49 C CB 1.279 29.148 27.740 0.215 0.000 1.744 49 C HN 0.927 nan 8.230 nan 0.000 0.461 50 N N -0.232 118.546 118.700 0.130 0.000 2.292 50 N HA 0.853 5.593 4.740 0.001 0.000 0.303 50 N C -1.245 174.325 175.510 0.100 0.000 1.140 50 N CA -0.588 52.524 53.050 0.104 0.000 0.788 50 N CB 1.980 40.515 38.487 0.081 0.000 1.361 50 N HN 0.672 nan 8.380 nan 0.000 0.489 54 A N 3.436 126.059 122.820 -0.328 0.000 2.401 54 A HA 0.714 5.034 4.320 0.001 0.000 0.310 54 A C -1.204 176.230 177.584 -0.251 0.000 1.075 54 A CA -0.266 51.659 52.037 -0.187 0.000 0.746 54 A CB 1.752 20.683 19.000 -0.115 0.000 1.277 54 A HN 0.666 nan 8.150 nan 0.000 0.425 55 D N -0.874 119.469 120.400 -0.094 0.000 2.779 55 D HA 0.666 5.306 4.640 0.001 0.000 0.331 55 D C -0.435 175.865 176.300 0.001 0.000 1.331 55 D CA 0.639 54.611 54.000 -0.046 0.000 0.866 55 D CB 2.032 42.838 40.800 0.010 0.000 1.409 55 D HN 1.066 nan 8.370 nan 0.000 0.486 56 G N -1.407 107.405 108.800 0.021 0.000 2.645 56 G HA2 0.542 4.502 3.960 0.001 0.000 0.292 56 G HA3 0.542 4.502 3.960 0.001 0.000 0.292 56 G C -0.144 174.784 174.900 0.047 0.000 1.415 56 G CA 0.187 45.306 45.100 0.032 0.000 0.785 56 G HN 0.433 nan 8.290 nan 0.000 0.483 57 A N -1.119 121.733 122.820 0.053 0.000 2.119 57 A HA 0.514 4.835 4.320 0.001 0.000 0.216 57 A C 1.918 179.537 177.584 0.058 0.000 1.152 57 A CA 1.844 53.917 52.037 0.059 0.000 0.708 57 A CB -1.038 18.003 19.000 0.069 0.000 0.805 57 A HN 2.755 nan 8.150 nan 0.000 0.460 58 G N -0.908 107.923 108.800 0.052 0.000 2.601 58 G HA2 -0.322 3.639 3.960 0.001 0.000 0.261 58 G HA3 -0.322 3.639 3.960 0.001 0.000 0.261 58 G C 0.939 175.877 174.900 0.063 0.000 1.289 58 G CA 1.087 46.217 45.100 0.051 0.000 0.920 58 G HN 1.333 nan 8.290 nan 0.000 0.571 59 T N -1.324 113.271 114.554 0.068 0.000 3.113 59 T HA 0.083 4.433 4.350 0.001 0.000 0.263 59 T C 1.950 176.697 174.700 0.080 0.000 1.143 59 T CA 1.772 63.921 62.100 0.081 0.000 1.090 59 T CB -0.047 68.876 68.868 0.092 0.000 0.922 59 T HN 0.773 nan 8.240 nan 0.000 0.521 60 K N 1.689 122.130 120.400 0.069 0.000 2.173 60 K HA -0.185 4.135 4.320 0.001 0.000 0.207 60 K C 2.496 179.116 176.600 0.034 0.000 1.046 60 K CA 1.690 58.005 56.287 0.047 0.000 0.929 60 K CB -0.347 32.176 32.500 0.038 0.000 0.720 60 K HN 0.646 nan 8.250 nan 0.000 0.453 61 S N -0.636 115.111 115.700 0.078 0.000 2.402 61 S HA -0.141 4.330 4.470 0.001 0.000 0.229 61 S C 2.033 176.741 174.600 0.179 0.000 1.021 61 S CA 1.456 59.741 58.200 0.141 0.000 0.974 61 S CB -0.216 63.109 63.200 0.209 0.000 0.800 61 S HN 0.313 nan 8.310 nan 0.000 0.484 62 S N 1.347 117.133 115.700 0.142 0.000 2.368 62 S HA -0.020 4.450 4.470 0.001 0.000 0.224 62 S C 1.800 176.487 174.600 0.145 0.000 1.029 62 S CA 1.023 59.323 58.200 0.166 0.000 0.988 62 S CB -0.644 62.642 63.200 0.143 0.000 0.838 62 S HN 0.457 nan 8.310 nan 0.000 0.462 63 L N 1.963 123.217 121.223 0.052 0.000 2.046 63 L HA 0.126 4.466 4.340 0.001 0.000 0.208 63 L C 2.533 179.344 176.870 -0.099 0.000 1.077 63 L CA 2.054 56.864 54.840 -0.049 0.000 0.747 63 L CB -1.269 40.750 42.059 -0.067 0.000 0.896 63 L HN 0.345 nan 8.230 nan 0.000 0.432 64 A N -1.243 121.488 122.820 -0.147 0.000 1.908 64 A HA -0.233 4.088 4.320 0.001 0.000 0.218 64 A C 1.394 178.819 177.584 -0.264 0.000 1.181 64 A CA 1.243 53.042 52.037 -0.395 0.000 0.627 64 A CB -1.122 17.406 19.000 -0.787 0.000 0.818 64 A HN 0.540 nan 8.150 nan 0.000 0.445 68 W N 3.374 124.562 121.300 -0.187 0.000 2.335 68 W HA -0.093 4.567 4.660 0.001 0.000 0.311 68 W C 1.746 178.144 176.519 -0.201 0.000 1.213 68 W CA 2.771 60.035 57.345 -0.134 0.000 1.274 68 W CB -0.197 29.309 29.460 0.075 0.000 1.148 68 W HN -0.168 nan 8.180 nan 0.000 0.498 69 K N 0.333 120.326 120.400 -0.678 0.000 2.103 69 K HA -0.222 4.098 4.320 0.001 0.000 0.207 69 K C 1.786 178.104 176.600 -0.470 0.000 1.048 69 K CA 2.032 57.834 56.287 -0.809 0.000 0.930 69 K CB -0.652 31.403 32.500 -0.742 0.000 0.716 69 K HN 0.276 nan 8.250 nan 0.000 0.444 70 E N 0.045 120.013 120.200 -0.386 0.000 2.158 70 E HA -0.078 4.273 4.350 0.001 0.000 0.191 70 E C 1.486 177.892 176.600 -0.324 0.000 0.982 70 E CA 1.479 57.728 56.400 -0.250 0.000 0.823 70 E CB 0.217 29.784 29.700 -0.222 0.000 0.766 70 E HN 0.384 nan 8.360 nan 0.000 0.468 71 T N -5.443 108.850 114.554 -0.435 0.000 2.958 71 T HA 0.331 4.681 4.350 0.001 0.000 0.256 71 T C 1.542 176.105 174.700 -0.228 0.000 0.983 71 T CA 0.419 62.303 62.100 -0.361 0.000 0.924 71 T CB 0.628 69.175 68.868 -0.535 0.000 1.136 71 T HN 0.228 nan 8.240 nan 0.000 0.506 72 G N 1.891 110.531 108.800 -0.266 0.000 2.179 72 G HA2 -0.243 3.717 3.960 0.001 0.000 0.260 72 G HA3 -0.243 3.717 3.960 0.001 0.000 0.260 72 G C -0.133 174.850 174.900 0.137 0.000 0.977 72 G CA 0.172 45.196 45.100 -0.127 0.000 0.641 72 G HN 0.751 nan 8.290 nan 0.000 0.533 73 D N 0.697 121.189 120.400 0.153 0.000 2.383 73 D HA 0.357 4.997 4.640 0.001 0.000 0.245 73 D C 1.758 178.275 176.300 0.362 0.000 1.263 73 D CA -0.381 53.760 54.000 0.235 0.000 0.936 73 D CB -0.063 40.881 40.800 0.239 0.000 1.053 73 D HN 0.231 nan 8.370 nan 0.000 0.507 74 L N 2.645 124.083 121.223 0.359 0.000 2.362 74 L HA -0.137 4.204 4.340 0.001 0.000 0.219 74 L C 2.376 179.367 176.870 0.201 0.000 1.134 74 L CA 0.848 55.891 54.840 0.338 0.000 0.807 74 L CB -0.292 41.928 42.059 0.269 0.000 0.927 74 L HN 0.410 nan 8.230 nan 0.000 0.447 75 S N -0.474 115.297 115.700 0.117 0.000 2.442 75 S HA -0.139 4.331 4.470 0.001 0.000 0.236 75 S C 1.985 176.563 174.600 -0.038 0.000 1.007 75 S CA 0.977 59.208 58.200 0.051 0.000 0.965 75 S CB -0.815 62.410 63.200 0.041 0.000 0.773 75 S HN 0.358 nan 8.310 nan 0.000 0.504 76 V N -1.971 117.852 119.914 -0.152 0.000 2.568 76 V HA -0.070 4.051 4.120 0.001 0.000 0.253 76 V C 2.046 177.881 176.094 -0.431 0.000 1.072 76 V CA 1.360 63.443 62.300 -0.362 0.000 1.084 76 V CB -1.624 29.888 31.823 -0.518 0.000 0.676 76 V HN 0.676 nan 8.190 nan 0.000 0.469 77 W N 0.723 121.994 121.300 -0.049 0.000 2.518 77 W HA 0.146 4.806 4.660 0.001 0.000 0.273 77 W C 2.560 179.046 176.519 -0.054 0.000 1.247 77 W CA 0.732 58.029 57.345 -0.081 0.000 1.288 77 W CB -0.140 29.227 29.460 -0.155 0.000 1.107 77 W HN 0.125 nan 8.180 nan 0.000 0.586 78 K N 0.048 120.522 120.400 0.123 0.000 2.097 78 K HA -0.026 4.294 4.320 0.001 0.000 0.205 78 K C 2.389 179.004 176.600 0.025 0.000 1.050 78 K CA 1.264 57.591 56.287 0.066 0.000 0.938 78 K CB -0.787 31.739 32.500 0.044 0.000 0.718 78 K HN 0.250 nan 8.250 nan 0.000 0.442 79 G N 2.280 111.069 108.800 -0.020 0.000 2.446 79 G HA2 -0.220 3.740 3.960 0.001 0.000 0.217 79 G HA3 -0.220 3.740 3.960 0.001 0.000 0.217 79 G C 1.470 176.357 174.900 -0.022 0.000 1.168 79 G CA 0.493 45.565 45.100 -0.046 0.000 0.771 79 G HN 0.051 nan 8.290 nan 0.000 0.551 80 I N 2.004 122.567 120.570 -0.011 0.000 2.286 80 I HA -0.137 4.033 4.170 0.001 0.000 0.248 80 I C 3.230 179.391 176.117 0.072 0.000 1.115 80 I CA 1.028 62.355 61.300 0.045 0.000 1.392 80 I CB -1.293 36.786 38.000 0.131 0.000 1.065 80 I HN 0.264 nan 8.210 nan 0.000 0.418 81 A N 0.184 123.052 122.820 0.080 0.000 1.877 81 A HA -0.288 4.033 4.320 0.001 0.000 0.216 81 A C 2.366 179.973 177.584 0.039 0.000 1.186 81 A CA 2.020 54.093 52.037 0.061 0.000 0.620 81 A CB -0.795 18.238 19.000 0.056 0.000 0.822 81 A HN 0.543 nan 8.150 nan 0.000 0.443 82 Q N -0.453 119.363 119.800 0.027 0.000 2.084 82 Q HA -0.227 4.113 4.340 0.001 0.000 0.202 82 Q C 1.356 177.372 176.000 0.026 0.000 0.978 82 Q CA 1.819 57.631 55.803 0.016 0.000 0.844 82 Q CB -0.221 28.518 28.738 0.002 0.000 0.898 82 Q HN 0.617 nan 8.270 nan 0.000 0.426 83 D N 0.370 120.788 120.400 0.030 0.000 2.104 83 D HA -0.193 4.447 4.640 0.001 0.000 0.194 83 D C 1.748 178.085 176.300 0.062 0.000 0.994 83 D CA 1.597 55.625 54.000 0.047 0.000 0.830 83 D CB -0.256 40.569 40.800 0.042 0.000 0.959 83 D HN 0.456 nan 8.370 nan 0.000 0.452 84 A N 0.548 123.402 122.820 0.056 0.000 1.930 84 A HA -0.104 4.217 4.320 0.001 0.000 0.217 84 A C 2.174 179.794 177.584 0.059 0.000 1.175 84 A CA 0.851 52.923 52.037 0.057 0.000 0.627 84 A CB -0.558 18.473 19.000 0.051 0.000 0.815 84 A HN 0.212 nan 8.150 nan 0.000 0.443 85 L N -0.320 120.932 121.223 0.049 0.000 2.023 85 L HA 0.074 4.414 4.340 0.001 0.000 0.205 85 L C 0.982 177.884 176.870 0.053 0.000 1.073 85 L CA 1.165 56.031 54.840 0.043 0.000 0.745 85 L CB -0.318 41.754 42.059 0.022 0.000 0.900 85 L HN 0.223 nan 8.230 nan 0.000 0.435 89 I N 2.699 123.320 120.570 0.085 0.000 2.163 89 I HA -0.187 3.983 4.170 0.001 0.000 0.243 89 I C 1.167 177.256 176.117 -0.047 0.000 1.085 89 I CA 1.896 63.203 61.300 0.011 0.000 1.347 89 I CB -0.902 37.086 38.000 -0.021 0.000 1.044 89 I HN 0.136 nan 8.210 nan 0.000 0.408 90 D N 0.498 120.839 120.400 -0.098 0.000 2.312 90 D HA -0.118 4.523 4.640 0.001 0.000 0.211 90 D C 1.740 177.852 176.300 -0.313 0.000 0.964 90 D CA 0.579 54.394 54.000 -0.308 0.000 0.877 90 D CB -0.090 40.380 40.800 -0.551 0.000 0.924 90 D HN 0.251 nan 8.370 nan 0.000 0.515 91 D N -0.243 120.173 120.400 0.027 0.000 2.097 91 D HA -0.081 4.560 4.640 0.001 0.000 0.197 91 D C 1.945 178.261 176.300 0.026 0.000 0.984 91 D CA 0.450 54.582 54.000 0.220 0.000 0.826 91 D CB -0.139 40.822 40.800 0.267 0.000 0.973 91 D HN 0.114 nan 8.370 nan 0.000 0.460 92 L N 0.571 121.761 121.223 -0.054 0.000 2.131 92 L HA -0.092 4.248 4.340 0.001 0.000 0.210 92 L C 2.360 179.183 176.870 -0.079 0.000 1.092 92 L CA 0.869 55.670 54.840 -0.065 0.000 0.759 92 L CB -0.488 41.548 42.059 -0.037 0.000 0.903 92 L HN 0.074 nan 8.230 nan 0.000 0.435 93 L N -1.872 119.285 121.223 -0.111 0.000 2.079 93 L HA -0.306 4.035 4.340 0.001 0.000 0.210 93 L C 2.428 179.200 176.870 -0.163 0.000 1.081 93 L CA 1.050 55.809 54.840 -0.135 0.000 0.752 93 L CB -0.780 41.184 42.059 -0.159 0.000 0.896 93 L HN 0.352 nan 8.230 nan 0.000 0.433 94 C N -0.914 118.253 119.300 -0.221 0.000 2.437 94 C HA -0.039 4.421 4.460 0.001 0.000 0.283 94 C C 2.296 177.187 174.990 -0.165 0.000 1.424 94 C CA 0.632 59.473 59.018 -0.295 0.000 1.782 94 C CB -0.873 26.460 27.740 -0.678 0.000 1.833 94 C HN 0.574 nan 8.230 nan 0.000 0.532 95 V N -1.820 118.032 119.914 -0.103 0.000 3.483 95 V HA 0.566 4.686 4.120 0.001 0.000 0.301 95 V C 1.199 177.217 176.094 -0.127 0.000 1.389 95 V CA 0.775 63.010 62.300 -0.108 0.000 1.101 95 V CB -0.757 31.020 31.823 -0.078 0.000 0.971 95 V HN 0.510 nan 8.190 nan 0.000 0.434 96 G N 0.120 108.853 108.800 -0.111 0.000 2.141 96 G HA2 -0.058 3.902 3.960 0.001 0.000 0.242 96 G HA3 -0.058 3.902 3.960 0.001 0.000 0.242 96 G C 0.314 175.171 174.900 -0.072 0.000 0.982 96 G CA 0.101 45.143 45.100 -0.097 0.000 0.662 96 G HN 1.758 nan 8.290 nan 0.000 0.527 97 A N 0.277 123.059 122.820 -0.063 0.000 2.350 97 A HA 0.720 5.040 4.320 0.001 0.000 0.293 97 A C 1.187 178.749 177.584 -0.037 0.000 1.231 97 A CA 0.514 52.529 52.037 -0.036 0.000 0.883 97 A CB 0.602 19.588 19.000 -0.023 0.000 1.133 97 A HN 1.687 nan 8.150 nan 0.000 0.533 98 V N -0.911 118.988 119.914 -0.025 0.000 3.261 98 V HA 0.394 4.514 4.120 0.001 0.000 0.330 98 V C -0.421 175.671 176.094 -0.004 0.000 1.461 98 V CA 0.048 62.329 62.300 -0.031 0.000 1.127 98 V CB -0.295 31.499 31.823 -0.048 0.000 1.044 98 V HN 0.640 nan 8.190 nan 0.000 0.499 99 D N 0.445 120.860 120.400 0.025 0.000 2.615 99 D HA 0.373 5.013 4.640 0.001 0.000 0.267 99 D C -0.273 176.081 176.300 0.089 0.000 1.236 99 D CA -0.076 53.963 54.000 0.064 0.000 0.839 99 D CB 1.636 42.474 40.800 0.063 0.000 1.380 99 D HN 0.066 nan 8.370 nan 0.000 0.433 100 N N 0.378 119.155 118.700 0.128 0.000 2.758 100 N HA -0.191 4.550 4.740 0.001 0.000 0.248 100 N C -0.716 174.856 175.510 0.104 0.000 1.076 100 N CA 0.617 53.728 53.050 0.102 0.000 0.696 100 N CB -1.272 37.260 38.487 0.074 0.000 0.979 100 N HN 0.407 nan 8.380 nan 0.000 0.550 101 I N 1.186 121.847 120.570 0.151 0.000 2.389 101 I HA 0.359 4.530 4.170 0.001 0.000 0.288 101 I C 0.352 176.568 176.117 0.164 0.000 0.999 101 I CA -0.536 60.837 61.300 0.121 0.000 1.129 101 I CB 1.461 39.510 38.000 0.081 0.000 1.288 101 I HN -0.074 nan 8.210 nan 0.000 0.444 102 L N 6.788 128.080 121.223 0.114 0.000 2.325 102 L HA 0.654 4.994 4.340 0.001 0.000 0.278 102 L C -0.679 176.241 176.870 0.083 0.000 1.023 102 L CA -0.952 53.953 54.840 0.108 0.000 0.811 102 L CB 1.958 44.058 42.059 0.068 0.000 1.249 102 L HN 0.257 nan 8.230 nan 0.000 0.431 103 V N 1.519 121.480 119.914 0.078 0.000 2.540 103 V HA 0.500 4.620 4.120 0.001 0.000 0.302 103 V C -0.238 175.883 176.094 0.046 0.000 1.035 103 V CA -0.437 61.897 62.300 0.057 0.000 0.873 103 V CB 1.882 33.732 31.823 0.045 0.000 0.992 103 V HN 0.801 nan 8.190 nan 0.000 0.428 104 S N 2.899 118.622 115.700 0.038 0.000 2.536 104 S HA 0.808 5.279 4.470 0.001 0.000 0.298 104 S C -0.606 174.007 174.600 0.022 0.000 1.083 104 S CA -0.396 57.821 58.200 0.027 0.000 0.995 104 S CB 1.874 65.088 63.200 0.023 0.000 1.058 104 S HN 0.744 nan 8.310 nan 0.000 0.488 105 S N 1.872 117.582 115.700 0.015 0.000 2.526 105 S HA 0.714 5.185 4.470 0.001 0.000 0.293 105 S C -0.825 173.778 174.600 0.004 0.000 1.092 105 S CA -0.811 57.396 58.200 0.012 0.000 0.980 105 S CB 1.716 64.923 63.200 0.011 0.000 1.048 105 S HN 0.889 nan 8.310 nan 0.000 0.483 106 T N 0.053 114.609 114.554 0.003 0.000 2.812 106 T HA 0.754 5.104 4.350 0.001 0.000 0.282 106 T C -0.613 174.084 174.700 -0.006 0.000 0.990 106 T CA -0.628 61.470 62.100 -0.004 0.000 0.960 106 T CB 0.242 69.108 68.868 -0.004 0.000 0.948 106 T HN 0.478 nan 8.240 nan 0.000 0.438 107 I N 2.507 123.067 120.570 -0.016 0.000 2.406 107 I HA 0.603 4.773 4.170 0.001 0.000 0.290 107 I C 0.592 176.691 176.117 -0.030 0.000 0.999 107 I CA -1.047 60.238 61.300 -0.026 0.000 1.124 107 I CB 2.014 39.986 38.000 -0.046 0.000 1.289 107 I HN 0.940 nan 8.210 nan 0.000 0.441 108 G N 5.700 114.483 108.800 -0.027 0.000 2.417 108 G HA2 0.725 4.686 3.960 0.001 0.000 0.320 108 G HA3 0.725 4.686 3.960 0.001 0.000 0.320 108 G C -0.729 174.146 174.900 -0.042 0.000 1.204 108 G CA -0.584 44.498 45.100 -0.030 0.000 0.923 108 G HN 0.749 nan 8.290 nan 0.000 0.466 109 R N 1.249 121.718 120.500 -0.051 0.000 2.867 109 R HA 0.534 4.874 4.340 0.001 0.000 0.268 109 R C -0.932 175.337 176.300 -0.051 0.000 1.014 109 R CA -1.121 54.941 56.100 -0.064 0.000 0.946 109 R CB 1.488 31.733 30.300 -0.092 0.000 1.208 109 R HN 0.334 nan 8.270 nan 0.000 0.477 110 N N 1.695 120.363 118.700 -0.054 0.000 2.500 110 N HA 0.025 4.765 4.740 0.001 0.000 0.236 110 N C 0.145 175.642 175.510 -0.021 0.000 1.022 110 N CA -0.319 52.708 53.050 -0.038 0.000 0.935 110 N CB 1.314 39.772 38.487 -0.048 0.000 1.147 110 N HN 0.843 nan 8.380 nan 0.000 0.512 111 K N 3.661 124.050 120.400 -0.017 0.000 2.283 111 K HA -0.053 4.267 4.320 0.001 0.000 0.202 111 K C 1.449 178.061 176.600 0.019 0.000 1.048 111 K CA 0.629 56.911 56.287 -0.008 0.000 0.948 111 K CB 0.012 32.504 32.500 -0.014 0.000 0.742 111 K HN 0.411 nan 8.250 nan 0.000 0.458 112 L N 0.855 122.093 121.223 0.025 0.000 2.079 112 L HA -0.160 4.180 4.340 0.001 0.000 0.210 112 L C 2.227 179.150 176.870 0.088 0.000 1.081 112 L CA 1.333 56.200 54.840 0.046 0.000 0.752 112 L CB -0.153 41.928 42.059 0.037 0.000 0.896 112 L HN 0.273 nan 8.230 nan 0.000 0.433 113 L N -2.061 119.225 121.223 0.105 0.000 2.575 113 L HA 0.144 4.485 4.340 0.001 0.000 0.228 113 L C 0.022 177.088 176.870 0.328 0.000 1.075 113 L CA -0.167 54.806 54.840 0.222 0.000 0.867 113 L CB 0.866 43.038 42.059 0.187 0.000 1.097 113 L HN -0.135 nan 8.230 nan 0.000 0.485 114 V N 2.386 122.394 119.914 0.156 0.000 2.349 114 V HA 0.352 4.473 4.120 0.001 0.000 0.284 114 V C -2.179 173.888 176.094 -0.044 0.000 1.014 114 V CA -1.327 61.000 62.300 0.045 0.000 0.826 114 V CB 1.412 33.183 31.823 -0.086 0.000 1.009 114 V HN -0.029 nan 8.190 nan 0.000 0.431 115 P HA 0.266 nan 4.420 nan 0.000 0.279 115 P C 1.147 178.369 177.300 -0.130 0.000 1.276 115 P CA -0.196 62.882 63.100 -0.036 0.000 0.801 115 P CB 1.388 33.123 31.700 0.058 0.000 1.127 116 G N 0.718 109.467 108.800 -0.086 0.000 2.475 116 G HA2 -0.298 3.662 3.960 0.001 0.000 0.220 116 G HA3 -0.298 3.662 3.960 0.001 0.000 0.220 116 G C 1.272 176.092 174.900 -0.134 0.000 1.125 116 G CA 1.029 46.068 45.100 -0.101 0.000 0.755 116 G HN 0.758 nan 8.290 nan 0.000 0.565 117 E N 0.215 120.343 120.200 -0.120 0.000 2.150 117 E HA -0.079 4.272 4.350 0.001 0.000 0.193 117 E C 2.317 178.759 176.600 -0.263 0.000 0.985 117 E CA 1.181 57.506 56.400 -0.124 0.000 0.814 117 E CB -0.396 29.280 29.700 -0.040 0.000 0.752 117 E HN 0.288 nan 8.360 nan 0.000 0.466 118 V N 1.692 121.319 119.914 -0.477 0.000 2.358 118 V HA -0.227 3.893 4.120 0.001 0.000 0.246 118 V C 2.453 178.185 176.094 -0.604 0.000 1.047 118 V CA 1.242 63.015 62.300 -0.878 0.000 1.035 118 V CB -0.396 30.554 31.823 -1.456 0.000 0.658 118 V HN 0.323 nan 8.190 nan 0.000 0.452 119 I N 0.369 120.695 120.570 -0.406 0.000 2.208 119 I HA -0.185 3.985 4.170 0.001 0.000 0.245 119 I C 2.572 178.589 176.117 -0.167 0.000 1.097 119 I CA 1.630 62.777 61.300 -0.255 0.000 1.363 119 I CB -1.565 36.327 38.000 -0.179 0.000 1.051 119 I HN 0.283 nan 8.210 nan 0.000 0.413 120 S N 1.094 116.708 115.700 -0.143 0.000 2.382 120 S HA -0.106 4.364 4.470 0.001 0.000 0.228 120 S C 2.233 176.794 174.600 -0.065 0.000 1.027 120 S CA 1.284 59.434 58.200 -0.084 0.000 0.991 120 S CB -0.319 62.842 63.200 -0.064 0.000 0.823 120 S HN 0.561 nan 8.310 nan 0.000 0.469 121 A N 1.261 124.028 122.820 -0.088 0.000 1.930 121 A HA 0.001 4.322 4.320 0.001 0.000 0.217 121 A C 2.045 179.641 177.584 0.020 0.000 1.175 121 A CA 1.026 53.054 52.037 -0.015 0.000 0.627 121 A CB -0.610 18.402 19.000 0.019 0.000 0.815 121 A HN 0.487 nan 8.150 nan 0.000 0.443 122 I N -0.462 120.098 120.570 -0.017 0.000 2.202 122 I HA -0.225 3.946 4.170 0.001 0.000 0.242 122 I C 2.285 178.407 176.117 0.008 0.000 1.091 122 I CA 1.232 62.547 61.300 0.025 0.000 1.368 122 I CB -0.325 37.669 38.000 -0.010 0.000 1.058 122 I HN 0.277 nan 8.210 nan 0.000 0.410 123 I N 0.989 121.547 120.570 -0.020 0.000 2.179 123 I HA -0.301 3.870 4.170 0.001 0.000 0.242 123 I C 2.176 178.292 176.117 -0.002 0.000 1.088 123 I CA 1.373 62.665 61.300 -0.013 0.000 1.357 123 I CB -0.560 37.425 38.000 -0.024 0.000 1.051 123 I HN 0.303 nan 8.210 nan 0.000 0.409 124 N N 1.209 119.908 118.700 -0.002 0.000 2.166 124 N HA -0.116 4.625 4.740 0.001 0.000 0.186 124 N C 1.919 177.436 175.510 0.011 0.000 1.019 124 N CA 1.534 54.587 53.050 0.005 0.000 0.856 124 N CB -0.891 37.599 38.487 0.006 0.000 0.993 124 N HN 0.418 nan 8.380 nan 0.000 0.426 125 G N 0.248 109.060 108.800 0.021 0.000 2.446 125 G HA2 -0.253 3.707 3.960 0.001 0.000 0.217 125 G HA3 -0.253 3.707 3.960 0.001 0.000 0.217 125 G C 1.595 176.505 174.900 0.016 0.000 1.168 125 G CA 1.562 46.678 45.100 0.026 0.000 0.771 125 G HN 0.279 nan 8.290 nan 0.000 0.551 126 T N 1.039 115.602 114.554 0.015 0.000 2.708 126 T HA -0.090 4.260 4.350 0.001 0.000 0.266 126 T C 2.027 176.725 174.700 -0.003 0.000 1.037 126 T CA 1.496 63.600 62.100 0.007 0.000 1.146 126 T CB -0.294 68.580 68.868 0.010 0.000 0.865 126 T HN 0.196 nan 8.240 nan 0.000 0.435 127 D N 1.048 121.447 120.400 -0.001 0.000 2.117 127 D HA -0.066 4.574 4.640 0.001 0.000 0.197 127 D C 2.218 178.510 176.300 -0.013 0.000 0.987 127 D CA 1.000 54.997 54.000 -0.006 0.000 0.829 127 D CB -0.252 40.548 40.800 0.000 0.000 0.961 127 D HN 0.526 nan 8.370 nan 0.000 0.460 128 E N 0.082 120.278 120.200 -0.007 0.000 2.051 128 E HA -0.152 4.198 4.350 0.001 0.000 0.192 128 E C 2.044 178.633 176.600 -0.018 0.000 0.991 128 E CA 0.381 56.776 56.400 -0.008 0.000 0.799 128 E CB -0.072 29.630 29.700 0.003 0.000 0.748 128 E HN 0.085 nan 8.360 nan 0.000 0.449 129 L N 0.889 122.101 121.223 -0.019 0.000 2.056 129 L HA -0.132 4.208 4.340 0.001 0.000 0.207 129 L C 1.958 178.793 176.870 -0.059 0.000 1.078 129 L CA 1.497 56.319 54.840 -0.031 0.000 0.749 129 L CB -0.291 41.755 42.059 -0.022 0.000 0.901 129 L HN 0.121 nan 8.230 nan 0.000 0.433 130 L N -0.646 120.541 121.223 -0.061 0.000 2.083 130 L HA -0.167 4.173 4.340 0.001 0.000 0.209 130 L C 2.660 179.456 176.870 -0.123 0.000 1.083 130 L CA 1.149 55.929 54.840 -0.099 0.000 0.752 130 L CB -0.912 41.094 42.059 -0.089 0.000 0.899 130 L HN 0.373 nan 8.230 nan 0.000 0.433 131 A N -0.044 122.725 122.820 -0.085 0.000 1.902 131 A HA -0.215 4.105 4.320 0.001 0.000 0.217 131 A C 2.162 179.701 177.584 -0.074 0.000 1.181 131 A CA 1.624 53.615 52.037 -0.077 0.000 0.623 131 A CB -0.409 18.567 19.000 -0.040 0.000 0.818 131 A HN 0.448 nan 8.150 nan 0.000 0.443 132 E N -0.226 119.937 120.200 -0.062 0.000 2.110 132 E HA -0.139 4.211 4.350 0.001 0.000 0.193 132 E C 1.919 178.456 176.600 -0.104 0.000 0.988 132 E CA 1.092 57.456 56.400 -0.060 0.000 0.804 132 E CB -0.272 29.405 29.700 -0.037 0.000 0.745 132 E HN 0.618 nan 8.360 nan 0.000 0.458 133 L N 0.487 121.629 121.223 -0.134 0.000 2.056 133 L HA -0.155 4.185 4.340 0.001 0.000 0.207 133 L C 2.546 179.320 176.870 -0.160 0.000 1.078 133 L CA 1.074 55.810 54.840 -0.174 0.000 0.749 133 L CB -0.242 41.713 42.059 -0.173 0.000 0.901 133 L HN 0.047 nan 8.230 nan 0.000 0.433 134 R N -0.417 119.983 120.500 -0.166 0.000 2.096 134 R HA -0.081 4.259 4.340 0.001 0.000 0.235 134 R C 0.885 177.129 176.300 -0.092 0.000 1.127 134 R CA 0.533 56.536 56.100 -0.162 0.000 0.968 134 R CB -0.206 29.962 30.300 -0.221 0.000 0.861 134 R HN 0.309 nan 8.270 nan 0.000 0.440 138 V N 1.634 121.492 119.914 -0.093 0.000 2.364 138 V HA 0.624 4.744 4.120 0.001 0.000 0.272 138 V C 1.071 177.095 176.094 -0.117 0.000 1.036 138 V CA 0.111 62.350 62.300 -0.101 0.000 0.880 138 V CB 1.498 33.240 31.823 -0.135 0.000 0.991 138 V HN 0.296 nan 8.190 nan 0.000 0.460 139 G N 4.263 113.031 108.800 -0.053 0.000 3.209 139 G HA2 0.365 4.325 3.960 0.001 0.000 0.274 139 G HA3 0.365 4.325 3.960 0.001 0.000 0.274 139 G C 0.152 175.034 174.900 -0.031 0.000 0.850 139 G CA -0.213 44.881 45.100 -0.009 0.000 1.907 139 G HN 0.919 nan 8.290 nan 0.000 0.591 140 C N 0.430 119.554 119.300 -0.293 0.000 2.417 140 C HA 0.879 5.340 4.460 0.001 0.000 0.324 140 C C -0.975 173.744 174.990 -0.452 0.000 1.240 140 C CA -1.939 56.963 59.018 -0.194 0.000 1.632 140 C CB -0.153 27.517 27.740 -0.116 0.000 2.241 140 C HN 0.496 nan 8.230 nan 0.000 0.499 141 Y N 1.011 121.309 120.300 -0.003 0.000 2.421 141 Y HA 0.619 5.170 4.550 0.001 0.000 0.339 141 Y C 0.520 176.421 175.900 0.001 0.000 0.996 141 Y CA -0.388 57.711 58.100 -0.002 0.000 1.046 141 Y CB 1.667 40.126 38.460 -0.001 0.000 1.226 141 Y HN 1.095 nan 8.280 nan 0.000 0.445 142 A N 0.979 123.871 122.820 0.120 0.000 2.425 142 A HA 0.445 4.765 4.320 0.001 0.000 0.249 142 A C 0.912 178.544 177.584 0.081 0.000 1.084 142 A CA 0.363 52.446 52.037 0.075 0.000 0.781 142 A CB 0.055 19.081 19.000 0.042 0.000 1.019 142 A HN 0.924 nan 8.150 nan 0.000 0.490 143 T N -0.699 113.888 114.554 0.055 0.000 3.084 143 T HA 0.512 4.862 4.350 0.001 0.000 0.270 143 T C 1.096 175.811 174.700 0.025 0.000 1.008 143 T CA 1.029 63.153 62.100 0.040 0.000 0.900 143 T CB -0.398 68.490 68.868 0.034 0.000 1.084 143 T HN 2.523 nan 8.240 nan 0.000 0.538 144 G N 0.633 109.447 108.800 0.023 0.000 2.603 144 G HA2 0.333 4.294 3.960 0.001 0.000 0.245 144 G HA3 0.333 4.294 3.960 0.001 0.000 0.245 144 G C 0.292 175.198 174.900 0.010 0.000 1.195 144 G CA -0.066 45.042 45.100 0.013 0.000 0.953 144 G HN 1.849 nan 8.290 nan 0.000 0.566 145 G N -1.910 106.894 108.800 0.005 0.000 2.292 145 G HA2 0.523 4.484 3.960 0.001 0.000 0.194 145 G HA3 0.523 4.484 3.960 0.001 0.000 0.194 145 G C -1.491 173.407 174.900 -0.004 0.000 1.329 145 G CA 0.659 45.761 45.100 0.003 0.000 1.100 145 G HN 1.433 nan 8.290 nan 0.000 0.470 146 E N -0.305 119.891 120.200 -0.007 0.000 2.356 146 E HA 0.671 5.021 4.350 0.001 0.000 0.275 146 E C -1.275 175.313 176.600 -0.019 0.000 0.904 146 E CA -0.482 55.910 56.400 -0.012 0.000 0.757 146 E CB 2.025 31.719 29.700 -0.010 0.000 1.232 146 E HN 0.475 nan 8.360 nan 0.000 0.442 147 T N 0.863 115.402 114.554 -0.025 0.000 2.812 147 T HA 0.707 5.057 4.350 0.001 0.000 0.282 147 T C -0.778 173.903 174.700 -0.031 0.000 0.990 147 T CA -0.598 61.481 62.100 -0.034 0.000 0.960 147 T CB 1.366 70.206 68.868 -0.046 0.000 0.948 147 T HN 0.479 nan 8.240 nan 0.000 0.438 148 A N 2.588 125.389 122.820 -0.032 0.000 2.355 148 A HA 0.665 4.985 4.320 0.001 0.000 0.317 148 A C -0.869 176.696 177.584 -0.031 0.000 1.094 148 A CA -0.892 51.129 52.037 -0.027 0.000 0.764 148 A CB 0.730 19.717 19.000 -0.021 0.000 1.230 148 A HN 0.679 nan 8.150 nan 0.000 0.448 149 D N 2.602 122.986 120.400 -0.028 0.000 2.393 149 D HA 0.355 4.995 4.640 0.001 0.000 0.232 149 D C 0.317 176.603 176.300 -0.022 0.000 1.192 149 D CA 0.333 54.317 54.000 -0.027 0.000 0.882 149 D CB 1.019 41.805 40.800 -0.023 0.000 1.038 149 D HN 0.515 nan 8.370 nan 0.000 0.499 150 V N 0.286 120.185 119.914 -0.024 0.000 2.656 150 V HA 0.418 4.539 4.120 0.001 0.000 0.312 150 V C 1.452 177.533 176.094 -0.022 0.000 1.181 150 V CA -0.585 61.703 62.300 -0.021 0.000 1.250 150 V CB 0.802 32.614 31.823 -0.019 0.000 1.468 150 V HN 0.388 nan 8.190 nan 0.000 0.651 151 G N 0.695 109.482 108.800 -0.021 0.000 2.475 151 G HA2 -0.212 3.749 3.960 0.001 0.000 0.220 151 G HA3 -0.212 3.749 3.960 0.001 0.000 0.220 151 G C 0.865 175.752 174.900 -0.021 0.000 1.125 151 G CA 1.369 46.456 45.100 -0.022 0.000 0.755 151 G HN 0.559 nan 8.290 nan 0.000 0.565 152 D N -0.260 120.130 120.400 -0.017 0.000 2.348 152 D HA 0.049 4.689 4.640 0.001 0.000 0.216 152 D C 2.370 178.660 176.300 -0.017 0.000 0.970 152 D CA 0.364 54.354 54.000 -0.016 0.000 0.889 152 D CB 0.174 40.966 40.800 -0.012 0.000 0.912 152 D HN 0.366 nan 8.370 nan 0.000 0.524 153 L N -0.936 120.277 121.223 -0.018 0.000 2.500 153 L HA 0.182 4.523 4.340 0.001 0.000 0.219 153 L C 0.296 177.154 176.870 -0.020 0.000 1.057 153 L CA 0.176 55.006 54.840 -0.017 0.000 0.854 153 L CB 0.807 42.858 42.059 -0.015 0.000 1.078 153 L HN -0.254 nan 8.230 nan 0.000 0.480 154 V N 0.316 120.215 119.914 -0.025 0.000 2.448 154 V HA 0.275 4.395 4.120 0.001 0.000 0.295 154 V C 0.791 176.858 176.094 -0.044 0.000 1.025 154 V CA -0.514 61.768 62.300 -0.030 0.000 0.859 154 V CB 1.848 33.653 31.823 -0.030 0.000 0.988 154 V HN 0.188 nan 8.190 nan 0.000 0.431 155 R N 1.842 122.311 120.500 -0.052 0.000 2.075 155 R HA -0.051 4.290 4.340 0.001 0.000 0.232 155 R C 1.553 177.775 176.300 -0.131 0.000 1.126 155 R CA 1.859 57.913 56.100 -0.076 0.000 0.963 155 R CB -0.006 30.253 30.300 -0.069 0.000 0.858 155 R HN 0.916 nan 8.270 nan 0.000 0.435 156 T N -2.975 111.489 114.554 -0.150 0.000 3.413 156 T HA 0.343 4.694 4.350 0.001 0.000 0.187 156 T C 0.334 174.963 174.700 -0.117 0.000 0.961 156 T CA -0.387 61.567 62.100 -0.244 0.000 1.085 156 T CB 0.364 68.958 68.868 -0.457 0.000 1.345 156 T HN 0.079 nan 8.240 nan 0.000 0.326 157 I N 0.136 120.677 120.570 -0.048 0.000 2.743 157 I HA 0.693 4.864 4.170 0.001 0.000 0.292 157 I C -2.243 173.894 176.117 0.032 0.000 1.343 157 I CA -1.512 59.778 61.300 -0.017 0.000 1.038 157 I CB 2.523 40.495 38.000 -0.047 0.000 1.311 157 I HN 0.647 nan 8.210 nan 0.000 0.426 158 I N 7.714 128.293 120.570 0.016 0.000 2.498 158 I HA 0.603 4.774 4.170 0.001 0.000 0.290 158 I C -1.642 174.492 176.117 0.027 0.000 1.032 158 I CA -0.567 60.752 61.300 0.031 0.000 1.073 158 I CB 1.800 39.810 38.000 0.016 0.000 1.251 158 I HN 0.307 nan 8.210 nan 0.000 0.426 159 V N 6.753 126.694 119.914 0.046 0.000 2.444 159 V HA 0.556 4.676 4.120 0.001 0.000 0.294 159 V C -0.843 175.272 176.094 0.035 0.000 1.022 159 V CA -0.577 61.749 62.300 0.042 0.000 0.850 159 V CB 1.606 33.472 31.823 0.072 0.000 0.992 159 V HN 0.646 nan 8.190 nan 0.000 0.426 160 D N 2.270 122.683 120.400 0.023 0.000 2.490 160 D HA 0.717 5.357 4.640 0.001 0.000 0.232 160 D C -0.539 175.772 176.300 0.019 0.000 1.053 160 D CA -0.174 53.837 54.000 0.018 0.000 0.914 160 D CB 2.557 43.361 40.800 0.006 0.000 1.431 160 D HN 0.652 nan 8.370 nan 0.000 0.483 161 S N -0.535 115.177 115.700 0.020 0.000 2.570 161 S HA 0.776 5.246 4.470 0.001 0.000 0.286 161 S C -0.835 173.778 174.600 0.022 0.000 1.099 161 S CA -0.522 57.693 58.200 0.025 0.000 0.913 161 S CB 2.096 65.318 63.200 0.037 0.000 1.085 161 S HN 0.253 nan 8.310 nan 0.000 0.480 162 T N 1.628 116.199 114.554 0.029 0.000 2.893 162 T HA 0.711 5.061 4.350 0.001 0.000 0.293 162 T C -0.569 174.165 174.700 0.056 0.000 1.027 162 T CA -0.599 61.522 62.100 0.034 0.000 0.988 162 T CB 1.407 70.288 68.868 0.022 0.000 1.043 162 T HN 1.409 nan 8.240 nan 0.000 0.461 163 V N 0.308 120.272 119.914 0.083 0.000 2.823 163 V HA 0.959 5.079 4.120 0.001 0.000 0.312 163 V C -0.647 175.502 176.094 0.091 0.000 1.072 163 V CA -0.629 61.725 62.300 0.089 0.000 0.937 163 V CB 2.073 33.957 31.823 0.101 0.000 1.013 163 V HN 0.839 nan 8.190 nan 0.000 0.430 164 T N 3.306 117.905 114.554 0.076 0.000 2.881 164 T HA 0.599 4.950 4.350 0.001 0.000 0.290 164 T C -0.922 173.819 174.700 0.068 0.000 1.000 164 T CA -0.326 61.816 62.100 0.070 0.000 0.978 164 T CB 1.214 70.114 68.868 0.054 0.000 0.997 164 T HN 1.173 nan 8.240 nan 0.000 0.443 165 C N 4.099 123.440 119.300 0.069 0.000 2.626 165 C HA 0.843 5.303 4.460 0.001 0.000 0.310 165 C C -0.107 174.927 174.990 0.073 0.000 1.191 165 C CA -0.615 58.443 59.018 0.067 0.000 1.517 165 C CB 1.137 28.913 27.740 0.060 0.000 2.102 165 C HN 1.095 nan 8.230 nan 0.000 0.479 169 R N 0.207 120.651 120.500 -0.094 0.000 2.127 169 R HA -0.145 4.196 4.340 0.001 0.000 0.238 169 R C 1.799 178.126 176.300 0.045 0.000 1.134 169 R CA 2.150 58.303 56.100 0.089 0.000 0.975 169 R CB -0.206 30.197 30.300 0.172 0.000 0.865 169 R HN 0.692 nan 8.270 nan 0.000 0.447 170 S N 0.566 116.249 115.700 -0.029 0.000 2.474 170 S HA -0.097 4.373 4.470 0.001 0.000 0.235 170 S C 1.059 175.627 174.600 -0.053 0.000 0.997 170 S CA 1.142 59.326 58.200 -0.026 0.000 0.949 170 S CB 0.060 63.233 63.200 -0.045 0.000 0.766 170 S HN 0.173 nan 8.310 nan 0.000 0.517 171 D N 1.058 121.410 120.400 -0.079 0.000 2.350 171 D HA 0.218 4.858 4.640 0.001 0.000 0.213 171 D C 0.087 176.312 176.300 -0.124 0.000 1.031 171 D CA 0.033 53.982 54.000 -0.085 0.000 0.861 171 D CB 0.187 40.946 40.800 -0.070 0.000 0.926 171 D HN 0.246 nan 8.370 nan 0.000 0.520 172 V N 2.378 122.174 119.914 -0.196 0.000 2.637 172 V HA -0.017 4.103 4.120 0.001 0.000 0.296 172 V C 0.600 176.516 176.094 -0.298 0.000 1.046 172 V CA -0.215 61.880 62.300 -0.342 0.000 1.066 172 V CB 1.273 32.632 31.823 -0.773 0.000 0.968 172 V HN 0.016 nan 8.190 nan 0.000 0.483 173 I N 4.290 124.716 120.570 -0.241 0.000 2.325 173 I HA 0.311 4.481 4.170 0.001 0.000 0.291 173 I C -0.022 175.980 176.117 -0.192 0.000 1.019 173 I CA -0.091 61.108 61.300 -0.169 0.000 1.302 173 I CB 1.136 39.063 38.000 -0.122 0.000 1.401 173 I HN 0.596 nan 8.210 nan 0.000 0.485 174 D N 5.703 126.024 120.400 -0.131 0.000 2.453 174 D HA 0.202 4.843 4.640 0.001 0.000 0.238 174 D C 0.807 177.104 176.300 -0.004 0.000 1.088 174 D CA -0.383 53.578 54.000 -0.065 0.000 0.854 174 D CB 0.784 41.588 40.800 0.007 0.000 1.076 174 D HN 0.234 nan 8.370 nan 0.000 0.533 175 N N 2.682 121.376 118.700 -0.010 0.000 2.588 175 N HA -0.178 4.562 4.740 0.001 0.000 0.190 175 N C 1.656 177.191 175.510 0.042 0.000 1.094 175 N CA 0.459 53.492 53.050 -0.029 0.000 0.921 175 N CB -0.088 38.306 38.487 -0.155 0.000 0.959 175 N HN 0.632 nan 8.380 nan 0.000 0.448 176 K N 0.521 120.969 120.400 0.081 0.000 2.160 176 K HA -0.112 4.208 4.320 0.001 0.000 0.206 176 K C 0.668 177.282 176.600 0.024 0.000 1.047 176 K CA 1.301 57.632 56.287 0.072 0.000 0.930 176 K CB -0.052 32.501 32.500 0.090 0.000 0.720 176 K HN 0.048 nan 8.250 nan 0.000 0.450 177 N N 0.947 119.649 118.700 0.003 0.000 2.461 177 N HA 0.079 4.820 4.740 0.001 0.000 0.188 177 N C 0.080 175.540 175.510 -0.083 0.000 1.134 177 N CA 0.297 53.308 53.050 -0.065 0.000 0.878 177 N CB -0.046 38.400 38.487 -0.069 0.000 0.972 177 N HN 0.275 nan 8.380 nan 0.000 0.456 178 I N 2.392 122.958 120.570 -0.007 0.000 2.668 178 I HA -0.117 4.053 4.170 0.001 0.000 0.285 178 I C 0.679 176.809 176.117 0.022 0.000 1.168 178 I CA 0.414 61.731 61.300 0.028 0.000 1.424 178 I CB 0.194 38.136 38.000 -0.098 0.000 1.377 178 I HN 0.098 nan 8.210 nan 0.000 0.560 179 Q N 5.151 124.997 119.800 0.077 0.000 2.495 179 Q HA 0.588 4.928 4.340 0.001 0.000 0.287 179 Q C -0.250 175.817 176.000 0.111 0.000 1.078 179 Q CA -1.209 54.627 55.803 0.055 0.000 0.793 179 Q CB 1.457 30.185 28.738 -0.016 0.000 1.459 179 Q HN 0.613 nan 8.270 nan 0.000 0.422 180 G N -0.696 108.155 108.800 0.086 0.000 2.353 180 G HA2 0.314 4.274 3.960 0.001 0.000 0.239 180 G HA3 0.314 4.274 3.960 0.001 0.000 0.239 180 G C 0.984 175.952 174.900 0.113 0.000 1.295 180 G CA 0.464 45.625 45.100 0.102 0.000 0.884 180 G HN 1.351 nan 8.290 nan 0.000 0.537 181 G N 2.011 110.892 108.800 0.134 0.000 2.241 181 G HA2 -0.260 3.701 3.960 0.001 0.000 0.244 181 G HA3 -0.260 3.701 3.960 0.001 0.000 0.244 181 G C 0.292 175.276 174.900 0.141 0.000 0.998 181 G CA 0.307 45.476 45.100 0.115 0.000 0.621 181 G HN 0.801 nan 8.290 nan 0.000 0.519 182 D N 0.893 121.411 120.400 0.196 0.000 2.423 182 D HA 0.417 5.057 4.640 0.001 0.000 0.238 182 D C 1.180 177.583 176.300 0.172 0.000 1.142 182 D CA 0.774 54.900 54.000 0.210 0.000 0.884 182 D CB 1.617 42.605 40.800 0.314 0.000 1.199 182 D HN 0.982 nan 8.370 nan 0.000 0.438 183 V N -0.595 119.373 119.914 0.089 0.000 2.966 183 V HA 0.599 4.720 4.120 0.001 0.000 0.317 183 V C 0.146 176.183 176.094 -0.095 0.000 1.070 183 V CA -0.846 61.481 62.300 0.045 0.000 1.008 183 V CB 1.444 33.271 31.823 0.007 0.000 1.070 183 V HN 0.351 nan 8.190 nan 0.000 0.457 184 I N 2.313 122.775 120.570 -0.180 0.000 2.382 184 I HA 0.402 4.572 4.170 0.001 0.000 0.285 184 I C -0.624 175.313 176.117 -0.300 0.000 1.007 184 I CA -0.750 60.293 61.300 -0.428 0.000 1.142 184 I CB 1.753 39.465 38.000 -0.481 0.000 1.289 184 I HN 0.404 nan 8.210 nan 0.000 0.453 185 V N 5.521 125.269 119.914 -0.277 0.000 2.385 185 V HA 0.432 4.552 4.120 0.001 0.000 0.269 185 V C 0.870 176.838 176.094 -0.210 0.000 1.043 185 V CA -0.390 61.793 62.300 -0.196 0.000 0.906 185 V CB 1.057 32.809 31.823 -0.118 0.000 0.995 185 V HN 0.872 nan 8.190 nan 0.000 0.467 186 G N 5.206 113.862 108.800 -0.239 0.000 2.348 186 G HA2 0.642 4.602 3.960 0.001 0.000 0.312 186 G HA3 0.642 4.602 3.960 0.001 0.000 0.312 186 G C -0.756 174.203 174.900 0.097 0.000 1.126 186 G CA -0.650 44.303 45.100 -0.245 0.000 0.865 186 G HN 0.630 nan 8.290 nan 0.000 0.474 187 L N 2.278 123.568 121.223 0.110 0.000 2.280 187 L HA 0.506 4.846 4.340 0.001 0.000 0.287 187 L C 0.924 177.924 176.870 0.216 0.000 1.023 187 L CA -0.948 53.975 54.840 0.139 0.000 0.819 187 L CB 1.519 43.539 42.059 -0.065 0.000 1.212 187 L HN 0.632 nan 8.230 nan 0.000 0.420 188 A N 2.147 124.941 122.820 -0.043 0.000 2.561 188 A HA 0.146 4.466 4.320 0.001 0.000 0.234 188 A C 1.230 178.838 177.584 0.040 0.000 1.055 188 A CA 0.450 52.272 52.037 -0.358 0.000 0.756 188 A CB 0.279 18.813 19.000 -0.778 0.000 0.986 188 A HN 0.915 nan 8.150 nan 0.000 0.505 189 S N 0.801 116.538 115.700 0.061 0.000 2.503 189 S HA 0.177 4.647 4.470 0.001 0.000 0.217 189 S C 0.805 175.380 174.600 -0.041 0.000 0.999 189 S CA 0.465 58.736 58.200 0.118 0.000 0.914 189 S CB -0.424 62.903 63.200 0.212 0.000 0.782 189 S HN 1.506 nan 8.310 nan 0.000 0.520 190 S N -0.446 115.194 115.700 -0.101 0.000 2.677 190 S HA 0.899 5.369 4.470 0.001 0.000 0.304 190 S C 0.420 174.883 174.600 -0.228 0.000 1.108 190 S CA -0.188 57.887 58.200 -0.209 0.000 0.944 190 S CB 1.367 64.502 63.200 -0.110 0.000 1.127 190 S HN 1.467 nan 8.310 nan 0.000 0.511 191 G N 0.211 108.799 108.800 -0.353 0.000 2.408 191 G HA2 0.112 4.073 3.960 0.001 0.000 0.204 191 G HA3 0.112 4.073 3.960 0.001 0.000 0.204 191 G C -1.118 173.674 174.900 -0.179 0.000 1.186 191 G CA -0.137 44.892 45.100 -0.117 0.000 1.139 191 G HN 1.094 nan 8.290 nan 0.000 0.563 192 Q N -0.224 119.516 119.800 -0.100 0.000 2.334 192 Q HA 0.607 4.948 4.340 0.001 0.000 0.249 192 Q C -0.041 175.862 176.000 -0.162 0.000 0.909 192 Q CA 0.039 55.765 55.803 -0.127 0.000 0.823 192 Q CB 1.254 29.968 28.738 -0.039 0.000 1.353 192 Q HN 1.756 nan 8.270 nan 0.000 0.433 193 A N 1.683 124.328 122.820 -0.291 0.000 2.346 193 A HA 0.274 4.595 4.320 0.001 0.000 0.252 193 A C 1.245 178.641 177.584 -0.313 0.000 1.089 193 A CA 0.452 52.245 52.037 -0.405 0.000 0.797 193 A CB 0.327 18.759 19.000 -0.946 0.000 1.047 193 A HN 0.923 nan 8.150 nan 0.000 0.494 194 T N -1.811 112.628 114.554 -0.191 0.000 2.897 194 T HA -0.221 4.130 4.350 0.001 0.000 0.271 194 T C 0.983 175.697 174.700 0.023 0.000 1.084 194 T CA 2.086 64.163 62.100 -0.038 0.000 1.123 194 T CB -0.660 68.246 68.868 0.064 0.000 0.865 194 T HN 0.890 nan 8.240 nan 0.000 0.496 195 Y N 0.261 120.600 120.300 0.066 0.000 2.485 195 Y HA 0.640 5.191 4.550 0.001 0.000 0.260 195 Y C 0.365 176.260 175.900 -0.008 0.000 1.173 195 Y CA -1.619 56.500 58.100 0.033 0.000 1.252 195 Y CB -0.417 38.065 38.460 0.038 0.000 1.123 195 Y HN 0.179 nan 8.280 nan 0.000 0.524 196 E N 0.252 120.376 120.200 -0.126 0.000 2.222 196 E HA 0.260 4.611 4.350 0.001 0.000 0.272 196 E C 0.237 176.812 176.600 -0.043 0.000 0.982 196 E CA -0.703 55.646 56.400 -0.085 0.000 0.842 196 E CB 1.713 31.303 29.700 -0.184 0.000 1.144 196 E HN -0.026 nan 8.360 nan 0.000 0.397 197 K N 0.843 121.229 120.400 -0.023 0.000 2.352 197 K HA 0.070 4.391 4.320 0.001 0.000 0.194 197 K C 0.049 176.645 176.600 -0.006 0.000 1.038 197 K CA 0.549 56.833 56.287 -0.006 0.000 1.023 197 K CB 0.049 32.552 32.500 0.004 0.000 0.840 197 K HN 0.689 nan 8.250 nan 0.000 0.519 198 E N -2.059 118.131 120.200 -0.016 0.000 2.442 198 E HA 0.216 4.566 4.350 0.001 0.000 0.278 198 E C -1.087 175.523 176.600 0.017 0.000 1.082 198 E CA -1.074 55.334 56.400 0.014 0.000 0.861 198 E CB 0.306 30.019 29.700 0.022 0.000 1.462 198 E HN 0.031 nan 8.360 nan 0.000 0.458 199 Y N 2.130 122.397 120.300 -0.056 0.000 2.717 199 Y HA 0.100 4.651 4.550 0.001 0.000 0.330 199 Y C -0.226 175.631 175.900 -0.073 0.000 1.217 199 Y CA 0.357 58.420 58.100 -0.063 0.000 1.506 199 Y CB 0.553 38.980 38.460 -0.054 0.000 1.268 199 Y HN 0.496 nan 8.280 nan 0.000 0.561 200 N N 4.034 122.282 118.700 -0.753 0.000 2.424 200 N HA 0.184 4.924 4.740 0.001 0.000 0.271 200 N C 0.667 175.574 175.510 -1.006 0.000 0.985 200 N CA 0.417 53.079 53.050 -0.647 0.000 0.921 200 N CB 1.637 39.882 38.487 -0.403 0.000 1.149 200 N HN 1.048 nan 8.380 nan 0.000 0.492 201 G N 1.477 109.935 108.800 -0.571 0.000 2.534 201 G HA2 0.268 4.229 3.960 0.001 0.000 0.217 201 G HA3 0.268 4.229 3.960 0.001 0.000 0.217 201 G C 0.703 175.445 174.900 -0.263 0.000 1.128 201 G CA 0.607 45.513 45.100 -0.324 0.000 0.784 201 G HN 0.973 nan 8.290 nan 0.000 0.542 205 S N -0.048 115.726 115.700 0.124 0.000 2.749 205 S HA 0.314 4.784 4.470 0.001 0.000 0.246 205 S C 0.101 174.752 174.600 0.086 0.000 1.023 205 S CA -0.374 57.886 58.200 0.100 0.000 1.012 205 S CB -0.006 63.244 63.200 0.083 0.000 0.942 205 S HN 0.462 nan 8.310 nan 0.000 0.531 206 N N 0.614 119.369 118.700 0.092 0.000 2.417 206 N HA 0.570 5.310 4.740 0.001 0.000 0.300 206 N C 0.748 176.268 175.510 0.016 0.000 1.102 206 N CA 0.135 53.194 53.050 0.016 0.000 0.886 206 N CB 1.300 39.756 38.487 -0.052 0.000 1.203 206 N HN 0.114 nan 8.380 nan 0.000 0.496 207 G N 0.351 109.096 108.800 -0.091 0.000 2.143 207 G HA2 -0.233 3.727 3.960 0.001 0.000 0.248 207 G HA3 -0.233 3.727 3.960 0.001 0.000 0.248 207 G C 0.610 175.630 174.900 0.201 0.000 0.991 207 G CA -0.274 44.752 45.100 -0.122 0.000 0.689 207 G HN 0.440 nan 8.290 nan 0.000 0.522 208 L N 0.450 121.770 121.223 0.161 0.000 2.275 208 L HA -0.024 4.317 4.340 0.001 0.000 0.215 208 L C 2.856 179.821 176.870 0.158 0.000 1.119 208 L CA 2.470 57.415 54.840 0.176 0.000 0.790 208 L CB -1.585 40.551 42.059 0.129 0.000 0.919 208 L HN 0.406 nan 8.230 nan 0.000 0.443 209 T N -0.876 113.761 114.554 0.138 0.000 2.652 209 T HA -0.212 4.139 4.350 0.001 0.000 0.267 209 T C 2.142 176.960 174.700 0.195 0.000 1.039 209 T CA 1.994 64.195 62.100 0.168 0.000 1.153 209 T CB -0.113 68.829 68.868 0.124 0.000 0.863 209 T HN 0.319 nan 8.240 nan 0.000 0.428 210 S N 0.965 116.773 115.700 0.179 0.000 2.356 210 S HA -0.054 4.416 4.470 0.001 0.000 0.223 210 S C 2.354 177.070 174.600 0.193 0.000 1.032 210 S CA 1.363 59.680 58.200 0.194 0.000 1.005 210 S CB -0.582 62.762 63.200 0.241 0.000 0.867 210 S HN 0.503 nan 8.310 nan 0.000 0.449 211 A N 0.960 123.925 122.820 0.241 0.000 2.121 211 A HA 0.023 4.344 4.320 0.001 0.000 0.218 211 A C 2.211 179.896 177.584 0.168 0.000 1.154 211 A CA 1.070 53.194 52.037 0.145 0.000 0.679 211 A CB -0.363 18.736 19.000 0.166 0.000 0.795 211 A HN 0.624 nan 8.150 nan 0.000 0.458 212 R N -1.808 118.810 120.500 0.197 0.000 2.048 212 R HA 0.078 4.418 4.340 0.001 0.000 0.221 212 R C 2.095 178.541 176.300 0.243 0.000 1.174 212 R CA 0.998 57.252 56.100 0.257 0.000 0.971 212 R CB -0.407 29.928 30.300 0.058 0.000 0.863 212 R HN 0.548 nan 8.270 nan 0.000 0.439 213 H N 0.562 119.729 119.070 0.161 0.000 2.428 213 H HA -0.002 4.554 4.556 0.001 0.000 0.296 213 H C 1.045 176.405 175.328 0.054 0.000 1.062 213 H CA 1.109 57.169 56.048 0.019 0.000 1.350 213 H CB 0.186 29.849 29.762 -0.164 0.000 1.403 213 H HN 0.203 nan 8.280 nan 0.000 0.533 214 D N -0.077 120.408 120.400 0.142 0.000 2.289 214 D HA -0.035 4.605 4.640 0.001 0.000 0.207 214 D C 2.136 178.424 176.300 -0.019 0.000 0.966 214 D CA 0.261 54.294 54.000 0.054 0.000 0.868 214 D CB 0.412 41.231 40.800 0.032 0.000 0.943 214 D HN 0.151 nan 8.370 nan 0.000 0.514 215 V N 0.019 119.880 119.914 -0.088 0.000 2.575 215 V HA 0.058 4.178 4.120 0.001 0.000 0.242 215 V C 0.567 176.403 176.094 -0.429 0.000 1.045 215 V CA 0.643 62.725 62.300 -0.363 0.000 1.065 215 V CB -0.035 31.384 31.823 -0.674 0.000 0.717 215 V HN -0.073 nan 8.190 nan 0.000 0.467 216 F N 0.872 120.886 119.950 0.107 0.000 2.403 216 F HA 0.547 5.075 4.527 0.001 0.000 0.326 216 F C 0.897 176.785 175.800 0.146 0.000 1.081 216 F CA -0.675 57.387 58.000 0.104 0.000 1.041 216 F CB 1.073 40.092 39.000 0.032 0.000 1.234 216 F HN -0.005 nan 8.300 nan 0.000 0.503 217 S N 0.394 116.303 115.700 0.348 0.000 2.713 217 S HA 0.350 4.820 4.470 0.001 0.000 0.283 217 S C 0.823 175.568 174.600 0.241 0.000 1.161 217 S CA -0.777 57.599 58.200 0.293 0.000 0.999 217 S CB 1.566 64.953 63.200 0.312 0.000 1.039 217 S HN 0.576 nan 8.310 nan 0.000 0.548 218 K N 0.139 120.683 120.400 0.241 0.000 2.280 218 K HA -0.078 4.242 4.320 0.001 0.000 0.202 218 K C 1.793 178.475 176.600 0.137 0.000 1.047 218 K CA 1.497 57.896 56.287 0.187 0.000 0.942 218 K CB -0.993 31.598 32.500 0.152 0.000 0.739 218 K HN 0.811 nan 8.250 nan 0.000 0.457 219 Y N -0.595 119.733 120.300 0.046 0.000 2.315 219 Y HA -0.135 4.415 4.550 0.001 0.000 0.288 219 Y C 1.283 177.172 175.900 -0.017 0.000 1.154 219 Y CA 1.103 59.209 58.100 0.009 0.000 1.229 219 Y CB -0.862 37.591 38.460 -0.011 0.000 0.980 219 Y HN -0.043 nan 8.280 nan 0.000 0.540 220 L N 0.506 121.248 121.223 -0.803 0.000 2.201 220 L HA -0.104 4.237 4.340 0.001 0.000 0.212 220 L C 2.882 179.658 176.870 -0.157 0.000 1.105 220 L CA 0.906 55.327 54.840 -0.699 0.000 0.775 220 L CB -0.849 40.532 42.059 -1.130 0.000 0.913 220 L HN 0.436 nan 8.230 nan 0.000 0.440 221 A N 0.167 123.043 122.820 0.093 0.000 1.877 221 A HA -0.198 4.122 4.320 0.001 0.000 0.216 221 A C 2.540 180.310 177.584 0.309 0.000 1.186 221 A CA 1.964 54.218 52.037 0.361 0.000 0.620 221 A CB -0.384 18.759 19.000 0.240 0.000 0.822 221 A HN 0.239 nan 8.150 nan 0.000 0.443 222 K N -0.565 119.917 120.400 0.137 0.000 2.167 222 K HA 0.036 4.356 4.320 0.001 0.000 0.203 222 K C 2.186 178.776 176.600 -0.015 0.000 1.052 222 K CA 1.388 57.723 56.287 0.080 0.000 0.956 222 K CB -0.309 32.224 32.500 0.056 0.000 0.735 222 K HN 0.673 nan 8.250 nan 0.000 0.451 223 K N -0.942 119.374 120.400 -0.141 0.000 2.155 223 K HA -0.033 4.287 4.320 0.001 0.000 0.203 223 K C -0.187 176.065 176.600 -0.579 0.000 1.052 223 K CA 1.193 57.224 56.287 -0.427 0.000 0.948 223 K CB 0.177 32.288 32.500 -0.649 0.000 0.728 223 K HN 0.298 nan 8.250 nan 0.000 0.448 224 Y N 0.090 120.446 120.300 0.093 0.000 2.511 224 Y HA 0.254 4.805 4.550 0.001 0.000 0.356 224 Y C -2.105 173.943 175.900 0.246 0.000 1.002 224 Y CA -2.603 55.598 58.100 0.170 0.000 1.127 224 Y CB 1.242 39.803 38.460 0.168 0.000 1.137 224 Y HN 0.093 nan 8.280 nan 0.000 0.652 225 P HA -0.203 nan 4.420 nan 0.000 0.220 225 P C 1.154 178.413 177.300 -0.070 0.000 1.148 225 P CA 1.496 64.638 63.100 0.070 0.000 0.803 225 P CB 0.421 32.130 31.700 0.015 0.000 0.782 226 E N 0.967 121.207 120.200 0.066 0.000 2.333 226 E HA -0.123 4.227 4.350 0.001 0.000 0.198 226 E C 1.550 178.155 176.600 0.008 0.000 1.007 226 E CA 1.466 57.865 56.400 -0.001 0.000 0.845 226 E CB -0.967 28.728 29.700 -0.008 0.000 0.766 226 E HN 0.355 nan 8.360 nan 0.000 0.507 227 S N -0.541 115.275 115.700 0.193 0.000 2.562 227 S HA 0.016 4.487 4.470 0.001 0.000 0.221 227 S C 0.467 175.297 174.600 0.382 0.000 0.975 227 S CA -0.026 58.348 58.200 0.290 0.000 0.918 227 S CB -0.706 62.768 63.200 0.456 0.000 0.772 227 S HN 0.505 nan 8.310 nan 0.000 0.531 228 Y N -1.490 118.913 120.300 0.172 0.000 2.689 228 Y HA 0.685 5.235 4.550 0.001 0.000 0.333 228 Y C -1.480 174.471 175.900 0.085 0.000 1.208 228 Y CA -1.798 56.391 58.100 0.150 0.000 1.055 228 Y CB 0.197 38.778 38.460 0.202 0.000 1.304 228 Y HN -0.083 nan 8.280 nan 0.000 0.455 229 D N 1.385 121.852 120.400 0.112 0.000 2.336 229 D HA 0.351 4.991 4.640 0.001 0.000 0.249 229 D C 0.890 177.191 176.300 0.000 0.000 1.213 229 D CA 0.510 54.507 54.000 -0.005 0.000 0.870 229 D CB 1.645 42.472 40.800 0.044 0.000 1.076 229 D HN 0.891 nan 8.370 nan 0.000 0.483 230 A N 3.857 126.576 122.820 -0.168 0.000 2.125 230 A HA -0.022 4.298 4.320 0.001 0.000 0.219 230 A C 1.982 179.588 177.584 0.037 0.000 1.156 230 A CA 1.505 53.497 52.037 -0.075 0.000 0.671 230 A CB -0.294 18.630 19.000 -0.126 0.000 0.794 230 A HN 0.626 nan 8.150 nan 0.000 0.459 231 A N -0.523 122.308 122.820 0.017 0.000 2.119 231 A HA 0.303 4.624 4.320 0.001 0.000 0.217 231 A C 1.009 178.608 177.584 0.025 0.000 1.153 231 A CA 0.382 52.430 52.037 0.019 0.000 0.692 231 A CB -0.551 18.451 19.000 0.004 0.000 0.799 231 A HN 0.267 nan 8.150 nan 0.000 0.458 232 V N 1.993 121.932 119.914 0.042 0.000 2.617 232 V HA 0.069 4.189 4.120 0.001 0.000 0.304 232 V C -2.108 173.981 176.094 -0.007 0.000 1.040 232 V CA -0.951 61.349 62.300 -0.001 0.000 1.149 232 V CB 0.235 32.033 31.823 -0.041 0.000 0.914 232 V HN 0.289 nan 8.190 nan 0.000 0.487 233 P HA 0.054 nan 4.420 nan 0.000 0.261 233 P C 0.889 178.163 177.300 -0.043 0.000 1.183 233 P CA 0.045 63.129 63.100 -0.027 0.000 0.761 233 P CB 0.385 32.065 31.700 -0.034 0.000 0.785 234 K N 2.506 122.899 120.400 -0.012 0.000 2.160 234 K HA -0.178 4.142 4.320 0.001 0.000 0.206 234 K C 1.832 178.407 176.600 -0.043 0.000 1.047 234 K CA 1.839 58.120 56.287 -0.011 0.000 0.930 234 K CB -0.817 31.698 32.500 0.025 0.000 0.720 234 K HN 0.742 nan 8.250 nan 0.000 0.450 235 E N 0.870 121.049 120.200 -0.035 0.000 2.338 235 E HA -0.130 4.221 4.350 0.001 0.000 0.197 235 E C 1.704 178.269 176.600 -0.059 0.000 1.007 235 E CA 1.133 57.514 56.400 -0.032 0.000 0.849 235 E CB -0.291 29.398 29.700 -0.019 0.000 0.774 235 E HN 0.445 nan 8.360 nan 0.000 0.506 236 L N 1.144 122.304 121.223 -0.106 0.000 2.509 236 L HA 0.150 4.490 4.340 0.001 0.000 0.222 236 L C 0.638 177.339 176.870 -0.281 0.000 1.123 236 L CA -0.075 54.672 54.840 -0.157 0.000 0.856 236 L CB 0.470 42.425 42.059 -0.173 0.000 0.985 236 L HN -0.105 nan 8.230 nan 0.000 0.456 237 V N 0.299 120.027 119.914 -0.309 0.000 2.432 237 V HA 0.086 4.206 4.120 0.001 0.000 0.271 237 V C -0.190 175.804 176.094 -0.167 0.000 1.046 237 V CA -0.574 61.432 62.300 -0.491 0.000 0.945 237 V CB 0.068 31.535 31.823 -0.594 0.000 0.992 237 V HN 0.301 nan 8.190 nan 0.000 0.471 238 Y N 3.195 123.622 120.300 0.211 0.000 2.967 238 Y HA -0.241 4.309 4.550 0.000 0.000 0.208 238 Y C 1.803 177.745 175.900 0.069 0.000 1.214 238 Y CA 0.811 58.980 58.100 0.115 0.000 0.915 238 Y CB -1.978 36.495 38.460 0.021 0.000 1.218 238 Y HN 0.852 nan 8.280 nan 0.000 0.472 239 S N -1.628 114.161 115.700 0.148 0.000 2.593 239 S HA 0.342 4.812 4.470 0.001 0.000 0.217 239 S C 1.324 175.973 174.600 0.081 0.000 0.966 239 S CA 0.023 58.274 58.200 0.085 0.000 0.914 239 S CB 0.227 63.447 63.200 0.033 0.000 0.776 239 S HN 0.691 nan 8.310 nan 0.000 0.523 240 G N 0.330 109.194 108.800 0.106 0.000 2.510 240 G HA2 0.503 4.463 3.960 0.001 0.000 0.280 240 G HA3 0.503 4.463 3.960 0.001 0.000 0.280 240 G C 0.659 175.593 174.900 0.057 0.000 1.386 240 G CA -0.341 44.786 45.100 0.045 0.000 1.047 240 G HN 0.405 nan 8.290 nan 0.000 0.527 241 G N -1.595 107.211 108.800 0.010 0.000 3.192 241 G HA2 0.374 4.334 3.960 0.001 0.000 0.239 241 G HA3 0.374 4.334 3.960 0.001 0.000 0.239 241 G C 0.270 175.193 174.900 0.039 0.000 1.084 241 G CA -0.223 44.892 45.100 0.025 0.000 0.784 241 G HN 0.316 nan 8.290 nan 0.000 0.540 242 L N 0.989 122.234 121.223 0.036 0.000 2.334 242 L HA 0.480 4.820 4.340 0.001 0.000 0.276 242 L C -0.143 176.914 176.870 0.312 0.000 1.014 242 L CA -0.960 53.933 54.840 0.087 0.000 0.815 242 L CB 2.188 44.218 42.059 -0.050 0.000 1.268 242 L HN -0.090 nan 8.230 nan 0.000 0.428 243 K N 1.865 122.438 120.400 0.288 0.000 2.126 243 K HA 0.276 4.596 4.320 0.001 0.000 0.257 243 K C 0.955 177.817 176.600 0.438 0.000 1.007 243 K CA -0.571 55.949 56.287 0.389 0.000 0.928 243 K CB 1.247 33.810 32.500 0.105 0.000 1.013 243 K HN 0.513 nan 8.250 nan 0.000 0.473 244 L N 0.897 122.319 121.223 0.333 0.000 2.081 244 L HA -0.210 4.131 4.340 0.001 0.000 0.212 244 L C 2.038 179.062 176.870 0.257 0.000 1.080 244 L CA 1.679 56.609 54.840 0.150 0.000 0.754 244 L CB -0.672 41.390 42.059 0.005 0.000 0.893 244 L HN 0.830 nan 8.230 nan 0.000 0.433 245 T N -5.143 109.515 114.554 0.174 0.000 3.122 245 T HA 0.105 4.456 4.350 0.001 0.000 0.250 245 T C 0.367 175.127 174.700 0.100 0.000 1.067 245 T CA -0.491 61.682 62.100 0.120 0.000 0.966 245 T CB -0.250 68.631 68.868 0.021 0.000 1.002 245 T HN -0.013 nan 8.240 nan 0.000 0.542 246 D N 2.937 123.411 120.400 0.123 0.000 2.390 246 D HA 0.221 4.861 4.640 0.001 0.000 0.249 246 D C 0.185 176.532 176.300 0.078 0.000 1.144 246 D CA -0.054 53.995 54.000 0.082 0.000 0.880 246 D CB 0.854 41.703 40.800 0.082 0.000 1.182 246 D HN 0.102 nan 8.370 nan 0.000 0.451 247 K N 2.076 122.502 120.400 0.044 0.000 2.270 247 K HA 0.236 4.556 4.320 0.001 0.000 0.276 247 K C 0.193 176.804 176.600 0.017 0.000 1.023 247 K CA -0.512 55.793 56.287 0.031 0.000 0.955 247 K CB 1.037 33.545 32.500 0.014 0.000 0.975 247 K HN 0.353 nan 8.250 nan 0.000 0.471 248 I N 3.032 123.606 120.570 0.007 0.000 2.308 248 I HA 0.022 4.193 4.170 0.001 0.000 0.293 248 I C 1.003 177.106 176.117 -0.024 0.000 1.078 248 I CA -0.200 61.093 61.300 -0.012 0.000 1.292 248 I CB -0.126 37.862 38.000 -0.020 0.000 1.423 248 I HN 0.591 nan 8.210 nan 0.000 0.493 249 E N 5.682 125.869 120.200 -0.021 0.000 2.259 249 E HA 0.378 4.728 4.350 0.001 0.000 0.281 249 E C 0.558 177.138 176.600 -0.033 0.000 1.037 249 E CA -0.154 56.231 56.400 -0.025 0.000 0.854 249 E CB 1.378 31.068 29.700 -0.017 0.000 1.051 249 E HN 0.761 nan 8.360 nan 0.000 0.409 250 E N 0.511 120.682 120.200 -0.049 0.000 3.083 250 E HA -0.167 4.183 4.350 0.001 0.000 0.142 250 E C 1.532 178.066 176.600 -0.110 0.000 0.646 250 E CA 0.857 57.219 56.400 -0.063 0.000 2.888 250 E CB -0.873 28.796 29.700 -0.051 0.000 2.063 250 E HN 0.479 nan 8.360 nan 0.000 0.772 251 L N 0.525 121.674 121.223 -0.124 0.000 2.515 251 L HA 0.294 4.634 4.340 0.001 0.000 0.223 251 L C 1.335 178.120 176.870 -0.142 0.000 1.079 251 L CA 0.764 55.482 54.840 -0.203 0.000 0.857 251 L CB 0.542 42.479 42.059 -0.202 0.000 1.050 251 L HN 0.457 nan 8.230 nan 0.000 0.476 252 G N 2.168 110.919 108.800 -0.081 0.000 2.225 252 G HA2 -0.291 3.669 3.960 0.001 0.000 0.267 252 G HA3 -0.291 3.669 3.960 0.001 0.000 0.267 252 G C 0.163 175.044 174.900 -0.031 0.000 1.024 252 G CA 0.894 45.964 45.100 -0.050 0.000 0.784 252 G HN 0.493 nan 8.290 nan 0.000 0.507 253 I N -3.924 116.632 120.570 -0.023 0.000 3.042 253 I HA 0.691 4.861 4.170 0.001 0.000 0.310 253 I C -0.660 175.473 176.117 0.027 0.000 1.117 253 I CA -1.400 59.904 61.300 0.006 0.000 1.003 253 I CB 1.725 39.730 38.000 0.008 0.000 1.228 253 I HN -0.168 nan 8.210 nan 0.000 0.443 254 D N 2.800 123.233 120.400 0.056 0.000 2.525 254 D HA 0.142 4.783 4.640 0.001 0.000 0.235 254 D C 1.141 177.493 176.300 0.086 0.000 1.137 254 D CA 0.725 54.786 54.000 0.102 0.000 0.868 254 D CB 1.714 42.632 40.800 0.195 0.000 1.180 254 D HN 0.704 nan 8.370 nan 0.000 0.465 255 A N 3.248 126.155 122.820 0.144 0.000 1.892 255 A HA -0.156 4.164 4.320 0.001 0.000 0.218 255 A C 2.169 179.922 177.584 0.281 0.000 1.188 255 A CA 2.209 54.359 52.037 0.189 0.000 0.631 255 A CB -0.999 18.146 19.000 0.243 0.000 0.822 255 A HN 0.652 nan 8.150 nan 0.000 0.447 256 G N -0.100 108.855 108.800 0.258 0.000 2.476 256 G HA2 -0.172 3.788 3.960 0.001 0.000 0.218 256 G HA3 -0.172 3.788 3.960 0.001 0.000 0.218 256 G C 1.147 175.842 174.900 -0.341 0.000 1.164 256 G CA 0.958 46.026 45.100 -0.054 0.000 0.768 256 G HN 0.402 nan 8.290 nan 0.000 0.560 260 L N 1.093 122.241 121.223 -0.125 0.000 2.599 260 L HA 0.233 4.573 4.340 0.001 0.000 0.230 260 L C 0.907 177.692 176.870 -0.142 0.000 1.141 260 L CA 0.292 55.035 54.840 -0.162 0.000 0.877 260 L CB 0.071 41.960 42.059 -0.284 0.000 1.009 260 L HN 0.209 nan 8.230 nan 0.000 0.447 261 S N 1.647 117.270 115.700 -0.128 0.000 3.074 261 S HA -0.009 4.461 4.470 0.001 0.000 0.359 261 S C -2.101 172.442 174.600 -0.095 0.000 1.207 261 S CA -0.774 57.351 58.200 -0.124 0.000 1.061 261 S CB -0.202 62.910 63.200 -0.148 0.000 0.769 261 S HN 0.045 nan 8.310 nan 0.000 0.512 262 P HA 0.078 nan 4.420 nan 0.000 0.268 262 P C -0.236 177.035 177.300 -0.048 0.000 1.204 262 P CA -0.198 62.866 63.100 -0.060 0.000 0.768 262 P CB 0.154 31.820 31.700 -0.056 0.000 0.842 263 T N 4.101 118.650 114.554 -0.009 0.000 2.704 263 T HA -0.077 4.274 4.350 0.001 0.000 0.271 263 T C 0.712 175.395 174.700 -0.030 0.000 1.000 263 T CA 0.224 62.335 62.100 0.018 0.000 1.216 263 T CB -0.392 68.519 68.868 0.072 0.000 0.961 263 T HN 0.360 nan 8.240 nan 0.000 0.515 264 R N 3.104 123.552 120.500 -0.086 0.000 2.522 264 R HA 0.089 4.429 4.340 0.001 0.000 0.284 264 R C 0.331 176.478 176.300 -0.255 0.000 1.032 264 R CA 0.038 56.017 56.100 -0.203 0.000 1.049 264 R CB 0.360 30.456 30.300 -0.341 0.000 0.956 264 R HN 0.539 nan 8.270 nan 0.000 0.422 265 T N 3.517 117.959 114.554 -0.186 0.000 2.845 265 T HA 0.228 4.578 4.350 0.001 0.000 0.288 265 T C 0.054 174.586 174.700 -0.279 0.000 0.980 265 T CA -0.446 61.545 62.100 -0.181 0.000 1.071 265 T CB 0.472 69.272 68.868 -0.112 0.000 0.941 265 T HN 0.616 nan 8.240 nan 0.000 0.487 266 Y N 3.037 123.299 120.300 -0.064 0.000 2.468 266 Y HA 0.356 4.906 4.550 0.001 0.000 0.268 266 Y C 2.186 177.966 175.900 -0.200 0.000 1.177 266 Y CA -0.030 58.018 58.100 -0.087 0.000 1.265 266 Y CB -0.406 37.998 38.460 -0.093 0.000 1.103 266 Y HN 0.818 nan 8.280 nan 0.000 0.522 267 A N 1.299 124.041 122.820 -0.130 0.000 1.892 267 A HA -0.182 4.139 4.320 0.001 0.000 0.218 267 A C -0.199 177.210 177.584 -0.293 0.000 1.188 267 A CA 1.771 53.692 52.037 -0.194 0.000 0.631 267 A CB -1.605 17.279 19.000 -0.194 0.000 0.822 267 A HN 0.266 nan 8.150 nan 0.000 0.447 268 P HA -0.084 nan 4.420 nan 0.000 0.217 268 P C 1.624 178.489 177.300 -0.724 0.000 1.150 268 P CA 1.298 64.023 63.100 -0.625 0.000 0.832 268 P CB -0.153 30.947 31.700 -1.000 0.000 0.787 269 V N 0.101 119.573 119.914 -0.737 0.000 2.261 269 V HA -0.221 3.899 4.120 0.001 0.000 0.246 269 V C 2.343 178.337 176.094 -0.168 0.000 1.047 269 V CA 1.652 63.675 62.300 -0.462 0.000 1.015 269 V CB -1.204 30.523 31.823 -0.158 0.000 0.642 269 V HN 0.019 nan 8.190 nan 0.000 0.446 270 I N 0.550 121.039 120.570 -0.135 0.000 2.361 270 I HA -0.206 3.964 4.170 0.001 0.000 0.251 270 I C 2.442 178.508 176.117 -0.085 0.000 1.133 270 I CA 1.717 62.960 61.300 -0.096 0.000 1.413 270 I CB -1.335 36.602 38.000 -0.104 0.000 1.073 270 I HN 0.403 nan 8.210 nan 0.000 0.424 271 K N 1.819 122.156 120.400 -0.105 0.000 2.020 271 K HA -0.148 4.172 4.320 0.001 0.000 0.212 271 K C 1.943 178.531 176.600 -0.020 0.000 1.050 271 K CA 1.851 58.098 56.287 -0.067 0.000 0.929 271 K CB -0.704 31.749 32.500 -0.078 0.000 0.714 271 K HN 0.137 nan 8.250 nan 0.000 0.443 272 V N 0.990 120.914 119.914 0.016 0.000 2.358 272 V HA -0.179 3.942 4.120 0.001 0.000 0.246 272 V C 2.338 178.455 176.094 0.039 0.000 1.047 272 V CA 1.600 63.945 62.300 0.075 0.000 1.035 272 V CB -0.625 31.323 31.823 0.208 0.000 0.658 272 V HN 0.358 nan 8.190 nan 0.000 0.452 273 L N -0.220 121.014 121.223 0.018 0.000 2.043 273 L HA -0.191 4.149 4.340 0.001 0.000 0.212 273 L C 2.189 179.040 176.870 -0.031 0.000 1.075 273 L CA 1.997 56.832 54.840 -0.008 0.000 0.752 273 L CB -0.526 41.516 42.059 -0.028 0.000 0.891 273 L HN 0.218 nan 8.230 nan 0.000 0.432 274 L N -1.174 120.027 121.223 -0.037 0.000 2.072 274 L HA -0.168 4.172 4.340 0.001 0.000 0.205 274 L C 2.248 179.098 176.870 -0.034 0.000 1.079 274 L CA 1.048 55.861 54.840 -0.044 0.000 0.752 274 L CB -0.840 41.189 42.059 -0.049 0.000 0.906 274 L HN 0.238 nan 8.230 nan 0.000 0.436 275 D N 0.322 120.711 120.400 -0.018 0.000 2.133 275 D HA -0.181 4.460 4.640 0.001 0.000 0.195 275 D C 2.113 178.403 176.300 -0.017 0.000 0.997 275 D CA 1.269 55.263 54.000 -0.010 0.000 0.840 275 D CB -0.028 40.776 40.800 0.006 0.000 0.947 275 D HN 0.177 nan 8.370 nan 0.000 0.452 276 K N -0.535 119.854 120.400 -0.019 0.000 2.284 276 K HA 0.205 4.525 4.320 0.001 0.000 0.198 276 K C 1.424 177.985 176.600 -0.065 0.000 1.048 276 K CA 0.183 56.452 56.287 -0.029 0.000 0.987 276 K CB 0.859 33.350 32.500 -0.015 0.000 0.800 276 K HN 0.209 nan 8.250 nan 0.000 0.486 277 L N -0.210 120.965 121.223 -0.080 0.000 3.519 277 L HA 0.281 4.622 4.340 0.001 0.000 0.323 277 L C 1.684 178.486 176.870 -0.113 0.000 1.289 277 L CA -0.172 54.587 54.840 -0.135 0.000 1.039 277 L CB 0.559 42.523 42.059 -0.159 0.000 1.438 277 L HN -0.070 nan 8.230 nan 0.000 0.619 278 R N 0.513 120.967 120.500 -0.077 0.000 2.113 278 R HA -0.194 4.146 4.340 0.001 0.000 0.244 278 R C 1.870 178.137 176.300 -0.056 0.000 1.142 278 R CA 2.272 58.334 56.100 -0.063 0.000 0.953 278 R CB -0.019 30.250 30.300 -0.052 0.000 0.860 278 R HN 0.231 nan 8.270 nan 0.000 0.438 279 S N 0.200 115.867 115.700 -0.054 0.000 2.474 279 S HA -0.055 4.416 4.470 0.001 0.000 0.235 279 S C 1.463 176.052 174.600 -0.019 0.000 0.997 279 S CA 0.757 58.940 58.200 -0.029 0.000 0.949 279 S CB 0.109 63.295 63.200 -0.023 0.000 0.766 279 S HN 0.386 nan 8.310 nan 0.000 0.517 280 Q N 0.229 119.977 119.800 -0.087 0.000 2.402 280 Q HA 0.271 4.612 4.340 0.001 0.000 0.206 280 Q C 0.428 176.356 176.000 -0.120 0.000 0.919 280 Q CA 0.187 55.913 55.803 -0.128 0.000 0.923 280 Q CB 0.005 28.504 28.738 -0.398 0.000 1.048 280 Q HN 0.512 nan 8.270 nan 0.000 0.515 281 I N 1.847 122.375 120.570 -0.071 0.000 2.505 281 I HA -0.032 4.138 4.170 0.001 0.000 0.287 281 I C 1.311 177.485 176.117 0.096 0.000 1.104 281 I CA 0.117 61.389 61.300 -0.047 0.000 1.387 281 I CB 0.457 38.430 38.000 -0.045 0.000 1.404 281 I HN 0.145 nan 8.210 nan 0.000 0.528 282 H N 4.342 123.437 119.070 0.043 0.000 2.448 282 H HA 0.197 4.753 4.556 0.001 0.000 0.292 282 H C 1.117 176.460 175.328 0.025 0.000 1.035 282 H CA 0.052 56.129 56.048 0.048 0.000 1.349 282 H CB 0.522 30.336 29.762 0.087 0.000 1.425 282 H HN 0.764 nan 8.280 nan 0.000 0.539 286 H N 4.120 122.850 119.070 -0.566 0.000 2.782 286 H HA 0.216 4.773 4.556 0.001 0.000 0.285 286 H C -0.105 175.275 175.328 0.088 0.000 1.093 286 H CA -0.490 55.428 56.048 -0.216 0.000 1.410 286 H CB 1.009 30.625 29.762 -0.243 0.000 1.439 286 H HN 0.812 nan 8.280 nan 0.000 0.469 287 C N 5.883 125.206 119.300 0.037 0.000 3.305 287 C HA 0.037 4.497 4.460 0.001 0.000 0.566 287 C C 1.898 176.828 174.990 -0.100 0.000 1.178 287 C CA -0.005 59.012 59.018 -0.003 0.000 1.317 287 C CB -2.386 25.333 27.740 -0.035 0.000 1.634 287 C HN 0.795 nan 8.230 nan 0.000 0.643 288 S N 1.386 116.950 115.700 -0.226 0.000 2.306 288 S HA 0.165 4.635 4.470 0.001 0.000 0.173 288 S C 1.162 175.704 174.600 -0.097 0.000 1.105 288 S CA 0.614 58.682 58.200 -0.220 0.000 1.383 288 S CB -0.771 62.184 63.200 -0.408 0.000 0.808 288 S HN 0.595 nan 8.310 nan 0.000 0.424 289 G N -0.032 108.724 108.800 -0.074 0.000 2.356 289 G HA2 0.449 4.410 3.960 0.001 0.000 0.273 289 G HA3 0.449 4.410 3.960 0.001 0.000 0.273 289 G C 0.950 175.812 174.900 -0.062 0.000 1.213 289 G CA -0.077 44.979 45.100 -0.074 0.000 0.955 289 G HN 1.715 nan 8.290 nan 0.000 0.454 290 G N 1.529 110.289 108.800 -0.067 0.000 2.194 290 G HA2 0.083 4.043 3.960 0.001 0.000 0.236 290 G HA3 0.083 4.043 3.960 0.001 0.000 0.236 290 G C 1.215 176.097 174.900 -0.031 0.000 0.987 290 G CA 1.045 46.127 45.100 -0.028 0.000 0.635 290 G HN 2.450 nan 8.290 nan 0.000 0.520 291 A N -0.931 121.861 122.820 -0.047 0.000 5.318 291 A HA -0.359 3.961 4.320 0.001 0.000 0.329 291 A C 1.670 179.239 177.584 -0.025 0.000 1.789 291 A CA 2.558 54.562 52.037 -0.056 0.000 0.711 291 A CB -1.283 17.664 19.000 -0.088 0.000 1.398 291 A HN 1.224 nan 8.150 nan 0.000 0.392 292 Q N 0.422 120.203 119.800 -0.031 0.000 2.482 292 Q HA 0.015 4.355 4.340 0.001 0.000 0.209 292 Q C 1.972 177.945 176.000 -0.045 0.000 0.961 292 Q CA 1.707 57.500 55.803 -0.017 0.000 0.945 292 Q CB -0.410 28.347 28.738 0.031 0.000 1.012 292 Q HN 1.104 nan 8.270 nan 0.000 0.515 293 T N -3.896 110.612 114.554 -0.076 0.000 3.081 293 T HA 0.115 4.465 4.350 0.001 0.000 0.250 293 T C 1.640 176.384 174.700 0.073 0.000 1.100 293 T CA 0.039 62.086 62.100 -0.089 0.000 1.038 293 T CB 0.266 69.032 68.868 -0.169 0.000 0.962 293 T HN 0.071 nan 8.240 nan 0.000 0.516 294 K N 0.903 121.394 120.400 0.153 0.000 2.103 294 K HA 0.010 4.330 4.320 0.001 0.000 0.207 294 K C 1.267 178.116 176.600 0.415 0.000 1.048 294 K CA 0.623 57.096 56.287 0.309 0.000 0.930 294 K CB -0.595 32.070 32.500 0.276 0.000 0.716 294 K HN 0.336 nan 8.250 nan 0.000 0.444 298 F N 1.774 121.756 119.950 0.052 0.000 2.704 298 F HA 0.181 4.709 4.527 0.000 0.000 0.304 298 F C 1.176 176.962 175.800 -0.022 0.000 1.094 298 F CA -0.051 57.960 58.000 0.017 0.000 1.275 298 F CB 1.098 40.107 39.000 0.014 0.000 1.073 298 F HN -0.121 nan 8.300 nan 0.000 0.586 299 V N -3.087 116.877 119.914 0.083 0.000 2.919 299 V HA 0.801 4.922 4.120 0.001 0.000 0.316 299 V C -0.667 175.429 176.094 0.004 0.000 1.077 299 V CA -0.775 61.547 62.300 0.038 0.000 0.977 299 V CB 1.814 33.649 31.823 0.020 0.000 1.039 299 V HN -0.145 nan 8.190 nan 0.000 0.441 300 E N 1.424 121.628 120.200 0.007 0.000 2.272 300 E HA 0.462 4.813 4.350 0.001 0.000 0.269 300 E C -0.639 175.964 176.600 0.004 0.000 0.877 300 E CA -0.703 55.696 56.400 -0.002 0.000 0.755 300 E CB 1.529 31.229 29.700 -0.000 0.000 1.192 300 E HN 1.016 nan 8.360 nan 0.000 0.422 301 N N 1.660 120.361 118.700 0.002 0.000 2.714 301 N HA -0.171 4.569 4.740 0.001 0.000 0.252 301 N C -0.781 174.740 175.510 0.017 0.000 1.014 301 N CA 0.978 54.033 53.050 0.008 0.000 0.735 301 N CB -0.732 37.761 38.487 0.009 0.000 0.924 301 N HN 0.349 nan 8.380 nan 0.000 0.540 302 K N 0.524 120.934 120.400 0.017 0.000 2.316 302 K HA 0.367 4.687 4.320 0.001 0.000 0.251 302 K C 0.330 176.944 176.600 0.023 0.000 0.934 302 K CA -0.589 55.715 56.287 0.028 0.000 0.802 302 K CB 2.496 35.016 32.500 0.033 0.000 1.171 302 K HN 0.172 nan 8.250 nan 0.000 0.426 303 R N 2.060 122.577 120.500 0.029 0.000 2.207 303 R HA 0.322 4.663 4.340 0.001 0.000 0.334 303 R C -0.938 175.354 176.300 -0.013 0.000 1.013 303 R CA -0.432 55.676 56.100 0.012 0.000 0.858 303 R CB 0.699 31.012 30.300 0.021 0.000 1.094 303 R HN 0.269 nan 8.270 nan 0.000 0.457 304 V N 4.484 124.378 119.914 -0.033 0.000 2.370 304 V HA 0.281 4.401 4.120 0.001 0.000 0.283 304 V C -0.177 175.809 176.094 -0.180 0.000 1.023 304 V CA -0.447 61.810 62.300 -0.071 0.000 0.857 304 V CB 1.775 33.608 31.823 0.018 0.000 0.985 304 V HN 0.799 nan 8.190 nan 0.000 0.443 305 T N 5.714 120.005 114.554 -0.438 0.000 2.770 305 T HA 0.429 4.780 4.350 0.001 0.000 0.283 305 T C -0.252 174.179 174.700 -0.448 0.000 0.988 305 T CA -0.676 61.108 62.100 -0.527 0.000 0.957 305 T CB 0.855 69.153 68.868 -0.950 0.000 0.930 305 T HN 0.540 nan 8.240 nan 0.000 0.443 306 K N 3.169 123.439 120.400 -0.217 0.000 2.473 306 K HA 0.247 4.567 4.320 0.001 0.000 0.246 306 K C -0.270 176.274 176.600 -0.093 0.000 1.011 306 K CA -0.581 55.630 56.287 -0.128 0.000 0.984 306 K CB 0.763 33.231 32.500 -0.054 0.000 1.250 306 K HN 0.590 nan 8.250 nan 0.000 0.454 307 D N 0.421 120.781 120.400 -0.067 0.000 2.503 307 D HA -0.007 4.633 4.640 0.001 0.000 0.218 307 D C -0.075 176.213 176.300 -0.021 0.000 1.183 307 D CA -0.193 53.793 54.000 -0.023 0.000 0.827 307 D CB 0.174 40.993 40.800 0.032 0.000 1.034 307 D HN 0.216 nan 8.370 nan 0.000 0.510 308 N N 0.623 119.289 118.700 -0.056 0.000 2.672 308 N HA 0.214 4.954 4.740 0.001 0.000 0.295 308 N C -1.023 174.375 175.510 -0.185 0.000 1.924 308 N CA -0.288 52.703 53.050 -0.100 0.000 0.851 308 N CB 0.143 38.568 38.487 -0.103 0.000 1.281 308 N HN 0.016 nan 8.380 nan 0.000 0.494 309 L N 0.518 121.681 121.223 -0.101 0.000 2.472 309 L HA 0.405 4.745 4.340 0.001 0.000 0.260 309 L C 0.487 177.303 176.870 -0.089 0.000 1.209 309 L CA -0.522 54.283 54.840 -0.058 0.000 0.817 309 L CB 0.269 42.409 42.059 0.136 0.000 1.106 309 L HN 0.102 nan 8.230 nan 0.000 0.479 310 F N 0.474 120.496 119.950 0.119 0.000 2.444 310 F HA 0.214 4.742 4.527 0.001 0.000 0.331 310 F C -1.479 174.391 175.800 0.116 0.000 1.167 310 F CA -1.499 56.567 58.000 0.110 0.000 1.262 310 F CB -0.560 38.523 39.000 0.138 0.000 1.196 310 F HN 0.243 nan 8.300 nan 0.000 0.583 311 P HA 0.019 nan 4.420 nan 0.000 0.265 311 P C -0.375 177.060 177.300 0.225 0.000 1.187 311 P CA 0.127 63.349 63.100 0.204 0.000 0.766 311 P CB 0.272 32.072 31.700 0.166 0.000 0.820 312 I N 5.056 125.729 120.570 0.172 0.000 2.581 312 I HA 0.044 4.214 4.170 0.001 0.000 0.285 312 I C -1.762 174.485 176.117 0.217 0.000 1.129 312 I CA -1.628 59.790 61.300 0.197 0.000 1.397 312 I CB -0.040 38.035 38.000 0.125 0.000 1.399 312 I HN 0.206 nan 8.210 nan 0.000 0.537 313 P HA 0.062 nan 4.420 nan 0.000 0.268 313 P C -2.004 175.388 177.300 0.153 0.000 1.208 313 P CA -0.987 62.245 63.100 0.221 0.000 0.777 313 P CB 0.072 31.918 31.700 0.244 0.000 0.875 314 P HA -0.187 nan 4.420 nan 0.000 0.216 314 P C 1.486 178.769 177.300 -0.028 0.000 1.153 314 P CA 0.914 64.038 63.100 0.040 0.000 0.858 314 P CB -0.226 31.484 31.700 0.017 0.000 0.789 315 L N -1.425 119.724 121.223 -0.124 0.000 2.013 315 L HA -0.188 4.152 4.340 0.001 0.000 0.212 315 L C 2.045 178.680 176.870 -0.391 0.000 1.073 315 L CA 2.091 56.739 54.840 -0.320 0.000 0.753 315 L CB -1.448 40.292 42.059 -0.533 0.000 0.890 315 L HN -0.145 nan 8.230 nan 0.000 0.432 316 F N -0.228 119.684 119.950 -0.065 0.000 2.259 316 F HA -0.003 4.525 4.527 0.000 0.000 0.298 316 F C 2.582 178.362 175.800 -0.033 0.000 1.088 316 F CA 0.999 58.927 58.000 -0.120 0.000 1.358 316 F CB -0.607 38.357 39.000 -0.060 0.000 1.040 316 F HN 0.024 nan 8.300 nan 0.000 0.505 317 R N -0.460 120.162 120.500 0.203 0.000 2.096 317 R HA -0.108 4.233 4.340 0.001 0.000 0.235 317 R C 2.093 178.427 176.300 0.056 0.000 1.127 317 R CA 1.833 58.067 56.100 0.223 0.000 0.968 317 R CB -0.880 29.547 30.300 0.212 0.000 0.861 317 R HN 0.199 nan 8.270 nan 0.000 0.440 318 T N 1.373 115.908 114.554 -0.031 0.000 2.708 318 T HA -0.089 4.261 4.350 0.001 0.000 0.266 318 T C 1.906 176.513 174.700 -0.155 0.000 1.037 318 T CA 1.163 63.205 62.100 -0.097 0.000 1.146 318 T CB -0.145 68.645 68.868 -0.131 0.000 0.865 318 T HN 0.132 nan 8.240 nan 0.000 0.435 319 I N 1.082 121.529 120.570 -0.205 0.000 2.163 319 I HA -0.227 3.943 4.170 0.001 0.000 0.243 319 I C 2.987 178.966 176.117 -0.229 0.000 1.085 319 I CA 1.310 62.453 61.300 -0.260 0.000 1.347 319 I CB -0.417 37.326 38.000 -0.428 0.000 1.044 319 I HN 0.224 nan 8.210 nan 0.000 0.408 320 Q N 1.118 120.768 119.800 -0.251 0.000 2.096 320 Q HA -0.286 4.054 4.340 0.001 0.000 0.204 320 Q C 2.022 177.840 176.000 -0.304 0.000 0.982 320 Q CA 2.035 57.602 55.803 -0.394 0.000 0.850 320 Q CB -0.187 28.058 28.738 -0.820 0.000 0.901 320 Q HN 0.586 nan 8.270 nan 0.000 0.422 321 E N -0.693 119.393 120.200 -0.190 0.000 2.047 321 E HA -0.184 4.166 4.350 0.001 0.000 0.191 321 E C 1.927 178.463 176.600 -0.108 0.000 0.987 321 E CA 0.886 57.216 56.400 -0.118 0.000 0.799 321 E CB 0.194 29.863 29.700 -0.052 0.000 0.752 321 E HN 0.315 nan 8.360 nan 0.000 0.449 322 Q N 0.014 119.743 119.800 -0.118 0.000 2.172 322 Q HA -0.079 4.261 4.340 0.001 0.000 0.200 322 Q C 2.335 178.282 176.000 -0.088 0.000 0.964 322 Q CA 1.544 57.284 55.803 -0.105 0.000 0.855 322 Q CB 0.147 28.799 28.738 -0.143 0.000 0.918 322 Q HN 0.331 nan 8.270 nan 0.000 0.444 323 S N -1.488 114.150 115.700 -0.103 0.000 2.458 323 S HA 0.158 4.629 4.470 0.001 0.000 0.223 323 S C 1.563 176.115 174.600 -0.079 0.000 1.019 323 S CA 0.764 58.923 58.200 -0.070 0.000 0.937 323 S CB 0.235 63.407 63.200 -0.047 0.000 0.788 323 S HN 0.422 nan 8.310 nan 0.000 0.511 324 G N 1.107 109.834 108.800 -0.121 0.000 2.148 324 G HA2 -0.250 3.710 3.960 0.001 0.000 0.254 324 G HA3 -0.250 3.710 3.960 0.001 0.000 0.254 324 G C 0.163 174.971 174.900 -0.154 0.000 0.981 324 G CA 0.411 45.434 45.100 -0.128 0.000 0.670 324 G HN 0.645 nan 8.290 nan 0.000 0.528 325 T N 2.034 116.484 114.554 -0.173 0.000 2.902 325 T HA 0.335 4.685 4.350 0.001 0.000 0.301 325 T C 0.458 175.004 174.700 -0.257 0.000 1.012 325 T CA 0.069 62.077 62.100 -0.154 0.000 1.151 325 T CB 0.811 69.625 68.868 -0.090 0.000 0.946 325 T HN 0.258 nan 8.240 nan 0.000 0.542 326 D N 1.603 121.910 120.400 -0.155 0.000 2.423 326 D HA -0.012 4.629 4.640 0.001 0.000 0.238 326 D C 0.835 177.035 176.300 -0.167 0.000 1.142 326 D CA -0.016 53.900 54.000 -0.139 0.000 0.884 326 D CB 0.657 41.454 40.800 -0.005 0.000 1.199 326 D HN 0.686 nan 8.370 nan 0.000 0.438 327 W N 0.980 122.242 121.300 -0.064 0.000 2.342 327 W HA -0.215 4.445 4.660 0.000 0.000 0.297 327 W C 2.678 178.967 176.519 -0.383 0.000 1.213 327 W CA 0.939 58.164 57.345 -0.201 0.000 1.251 327 W CB -0.328 29.070 29.460 -0.104 0.000 1.136 327 W HN 0.359 nan 8.180 nan 0.000 0.526 328 S N 0.067 115.617 115.700 -0.250 0.000 2.370 328 S HA -0.148 4.323 4.470 0.001 0.000 0.226 328 S C 1.038 175.721 174.600 0.138 0.000 1.033 328 S CA 1.035 59.112 58.200 -0.205 0.000 1.011 328 S CB -0.315 62.876 63.200 -0.015 0.000 0.852 328 S HN 0.046 nan 8.310 nan 0.000 0.457 332 K N 0.007 120.419 120.400 0.019 0.000 2.314 332 K HA 0.192 4.512 4.320 0.001 0.000 0.198 332 K C 1.231 177.757 176.600 -0.124 0.000 1.045 332 K CA 1.215 57.467 56.287 -0.059 0.000 0.988 332 K CB 0.648 33.141 32.500 -0.012 0.000 0.783 332 K HN 0.095 nan 8.250 nan 0.000 0.484 333 V N 0.061 119.848 119.914 -0.212 0.000 2.908 333 V HA 0.134 4.254 4.120 0.001 0.000 0.240 333 V C 0.206 175.955 176.094 -0.575 0.000 1.117 333 V CA 0.554 62.574 62.300 -0.467 0.000 1.133 333 V CB 0.105 31.494 31.823 -0.723 0.000 0.857 333 V HN -0.021 nan 8.190 nan 0.000 0.478 334 F N 1.461 121.329 119.950 -0.136 0.000 2.492 334 F HA 0.490 5.017 4.527 0.001 0.000 0.327 334 F C 0.613 176.183 175.800 -0.384 0.000 1.079 334 F CA -1.608 56.248 58.000 -0.240 0.000 0.967 334 F CB 0.658 39.460 39.000 -0.330 0.000 1.169 334 F HN 0.173 nan 8.300 nan 0.000 0.472 338 H N -0.458 118.739 119.070 0.211 0.000 2.954 338 H HA 0.761 5.317 4.556 0.001 0.000 0.361 338 H C -1.469 173.960 175.328 0.167 0.000 1.122 338 H CA -0.722 55.449 56.048 0.204 0.000 1.217 338 H CB 1.954 31.910 29.762 0.323 0.000 1.776 338 H HN 0.174 nan 8.280 nan 0.000 0.533 342 I N 2.404 122.861 120.570 -0.187 0.000 2.362 342 I HA 0.319 4.490 4.170 0.001 0.000 0.289 342 I C -0.698 175.284 176.117 -0.225 0.000 0.994 342 I CA -0.668 60.558 61.300 -0.124 0.000 1.158 342 I CB 0.084 38.018 38.000 -0.109 0.000 1.315 342 I HN 0.519 nan 8.210 nan 0.000 0.451 343 Y N 6.798 127.074 120.300 -0.040 0.000 2.367 343 Y HA 0.640 5.190 4.550 0.001 0.000 0.342 343 Y C 0.281 176.160 175.900 -0.035 0.000 0.979 343 Y CA -0.283 57.818 58.100 0.001 0.000 1.161 343 Y CB 1.600 40.086 38.460 0.043 0.000 1.155 343 Y HN 0.469 nan 8.280 nan 0.000 0.503 344 I N 1.282 121.849 120.570 -0.004 0.000 2.984 344 I HA 0.673 4.843 4.170 0.001 0.000 0.303 344 I C -0.920 175.123 176.117 -0.122 0.000 1.381 344 I CA -1.089 60.105 61.300 -0.177 0.000 0.988 344 I CB 1.523 39.456 38.000 -0.111 0.000 1.307 344 I HN 0.627 nan 8.210 nan 0.000 0.460 345 A N 6.341 129.050 122.820 -0.184 0.000 2.483 345 A HA 0.348 4.669 4.320 0.001 0.000 0.238 345 A C -1.926 175.627 177.584 -0.053 0.000 1.070 345 A CA -0.721 51.293 52.037 -0.039 0.000 0.770 345 A CB -0.398 18.599 19.000 -0.004 0.000 1.008 345 A HN 0.592 nan 8.150 nan 0.000 0.497 346 P HA -0.209 nan 4.420 nan 0.000 0.218 346 P C 1.055 178.290 177.300 -0.109 0.000 1.148 346 P CA 1.587 64.648 63.100 -0.065 0.000 0.822 346 P CB 0.010 31.675 31.700 -0.058 0.000 0.784 347 E N -0.827 119.257 120.200 -0.192 0.000 2.409 347 E HA -0.192 4.158 4.350 0.001 0.000 0.198 347 E C 0.915 177.288 176.600 -0.379 0.000 1.024 347 E CA 1.084 57.313 56.400 -0.286 0.000 0.861 347 E CB -0.917 28.573 29.700 -0.349 0.000 0.788 347 E HN 0.435 nan 8.360 nan 0.000 0.521 348 H N -0.282 118.759 119.070 -0.048 0.000 2.652 348 H HA 0.416 4.972 4.556 0.001 0.000 0.274 348 H C 1.647 176.945 175.328 -0.050 0.000 1.021 348 H CA 0.462 56.480 56.048 -0.050 0.000 1.187 348 H CB 0.660 30.381 29.762 -0.068 0.000 1.505 348 H HN 0.304 nan 8.280 nan 0.000 0.530 349 A N 1.086 123.920 122.820 0.023 0.000 1.930 349 A HA -0.114 4.206 4.320 0.001 0.000 0.217 349 A C 2.138 179.725 177.584 0.005 0.000 1.175 349 A CA 1.097 53.133 52.037 -0.001 0.000 0.627 349 A CB 0.089 19.070 19.000 -0.032 0.000 0.815 349 A HN 0.151 nan 8.150 nan 0.000 0.443 350 E N -0.179 120.023 120.200 0.005 0.000 2.106 350 E HA -0.186 4.164 4.350 0.001 0.000 0.192 350 E C 1.872 178.487 176.600 0.025 0.000 0.984 350 E CA 1.247 57.653 56.400 0.009 0.000 0.806 350 E CB -0.343 29.358 29.700 0.001 0.000 0.750 350 E HN 0.849 nan 8.360 nan 0.000 0.458 351 E N 0.676 120.901 120.200 0.041 0.000 2.051 351 E HA -0.143 4.208 4.350 0.001 0.000 0.192 351 E C 2.134 178.757 176.600 0.040 0.000 0.991 351 E CA 1.181 57.607 56.400 0.045 0.000 0.799 351 E CB 0.189 29.926 29.700 0.061 0.000 0.748 351 E HN -0.016 nan 8.360 nan 0.000 0.449 352 V N 1.346 121.280 119.914 0.033 0.000 2.252 352 V HA -0.316 3.805 4.120 0.001 0.000 0.249 352 V C 2.405 178.524 176.094 0.042 0.000 1.056 352 V CA 1.992 64.307 62.300 0.025 0.000 1.022 352 V CB -0.492 31.330 31.823 -0.001 0.000 0.641 352 V HN 0.357 nan 8.190 nan 0.000 0.445 353 I N 0.679 121.270 120.570 0.035 0.000 2.163 353 I HA -0.215 3.955 4.170 0.001 0.000 0.243 353 I C 2.605 178.762 176.117 0.065 0.000 1.085 353 I CA 1.842 63.172 61.300 0.050 0.000 1.347 353 I CB -0.949 37.071 38.000 0.033 0.000 1.044 353 I HN 0.429 nan 8.210 nan 0.000 0.408 354 G N 0.933 109.764 108.800 0.052 0.000 2.418 354 G HA2 -0.208 3.752 3.960 0.001 0.000 0.217 354 G HA3 -0.208 3.752 3.960 0.001 0.000 0.217 354 G C 1.687 176.628 174.900 0.069 0.000 1.158 354 G CA 0.681 45.811 45.100 0.049 0.000 0.771 354 G HN 0.325 nan 8.290 nan 0.000 0.545 355 I N 0.561 121.186 120.570 0.091 0.000 2.179 355 I HA -0.167 4.003 4.170 0.001 0.000 0.242 355 I C 3.019 179.293 176.117 0.262 0.000 1.088 355 I CA 1.318 62.709 61.300 0.152 0.000 1.357 355 I CB -0.248 37.838 38.000 0.144 0.000 1.051 355 I HN 0.254 nan 8.210 nan 0.000 0.409 356 S N 0.728 116.555 115.700 0.212 0.000 2.356 356 S HA -0.216 4.254 4.470 0.001 0.000 0.223 356 S C 2.040 176.786 174.600 0.243 0.000 1.032 356 S CA 1.551 59.901 58.200 0.251 0.000 1.005 356 S CB -0.131 63.171 63.200 0.169 0.000 0.867 356 S HN 0.303 nan 8.310 nan 0.000 0.449 357 K N 1.012 121.502 120.400 0.151 0.000 2.209 357 K HA -0.050 4.270 4.320 0.001 0.000 0.204 357 K C 2.360 179.002 176.600 0.069 0.000 1.048 357 K CA 1.372 57.721 56.287 0.103 0.000 0.940 357 K CB -0.249 32.295 32.500 0.072 0.000 0.729 357 K HN 0.592 nan 8.250 nan 0.000 0.451 358 S N 0.153 115.879 115.700 0.044 0.000 2.474 358 S HA -0.091 4.380 4.470 0.001 0.000 0.235 358 S C 1.329 175.790 174.600 -0.231 0.000 0.997 358 S CA 0.700 58.837 58.200 -0.105 0.000 0.949 358 S CB -0.286 62.807 63.200 -0.179 0.000 0.766 358 S HN 0.183 nan 8.310 nan 0.000 0.517 359 F N 1.894 121.877 119.950 0.054 0.000 2.660 359 F HA 0.447 4.974 4.527 0.000 0.000 0.302 359 F C 1.803 177.582 175.800 -0.036 0.000 1.103 359 F CA -0.143 57.893 58.000 0.059 0.000 1.340 359 F CB -0.035 39.069 39.000 0.173 0.000 1.048 359 F HN 0.345 nan 8.300 nan 0.000 0.551 360 G N 1.364 110.217 108.800 0.089 0.000 2.179 360 G HA2 -0.322 3.639 3.960 0.001 0.000 0.257 360 G HA3 -0.322 3.639 3.960 0.001 0.000 0.257 360 G C 0.121 175.025 174.900 0.007 0.000 1.010 360 G CA -0.031 45.082 45.100 0.022 0.000 0.736 360 G HN 0.367 nan 8.290 nan 0.000 0.513 361 I N 0.874 121.481 120.570 0.062 0.000 2.330 361 I HA 0.250 4.421 4.170 0.001 0.000 0.289 361 I C 0.153 176.312 176.117 0.071 0.000 1.001 361 I CA -0.936 60.388 61.300 0.041 0.000 1.193 361 I CB 1.246 39.300 38.000 0.091 0.000 1.345 361 I HN -0.019 nan 8.210 nan 0.000 0.461 362 D N 5.326 125.736 120.400 0.018 0.000 2.423 362 D HA 0.489 5.130 4.640 0.001 0.000 0.238 362 D C -0.518 175.905 176.300 0.206 0.000 1.142 362 D CA 0.369 54.422 54.000 0.089 0.000 0.884 362 D CB 1.197 42.028 40.800 0.051 0.000 1.199 362 D HN 0.658 nan 8.370 nan 0.000 0.438 363 A N 2.598 125.617 122.820 0.331 0.000 2.547 363 A HA 0.637 4.957 4.320 0.001 0.000 0.297 363 A C -1.209 176.492 177.584 0.195 0.000 1.056 363 A CA -0.706 51.527 52.037 0.326 0.000 0.688 363 A CB 1.573 20.670 19.000 0.162 0.000 1.282 363 A HN 0.597 nan 8.150 nan 0.000 0.400 364 Q N 1.027 120.848 119.800 0.034 0.000 2.630 364 Q HA 0.637 4.977 4.340 0.001 0.000 0.295 364 Q C -1.550 174.339 176.000 -0.185 0.000 0.944 364 Q CA -0.918 54.811 55.803 -0.124 0.000 0.766 364 Q CB 1.201 29.788 28.738 -0.251 0.000 1.471 364 Q HN 0.589 nan 8.270 nan 0.000 0.416 365 I N 2.711 123.189 120.570 -0.152 0.000 2.421 365 I HA 0.029 4.200 4.170 0.001 0.000 0.291 365 I C 1.247 177.256 176.117 -0.182 0.000 1.089 365 I CA -0.302 60.913 61.300 -0.142 0.000 1.354 365 I CB 1.113 39.066 38.000 -0.079 0.000 1.413 365 I HN 0.646 nan 8.210 nan 0.000 0.513 366 V N 3.276 123.047 119.914 -0.238 0.000 3.506 366 V HA 0.518 4.638 4.120 0.001 0.000 0.263 366 V C 0.808 176.826 176.094 -0.128 0.000 1.203 366 V CA 0.882 63.031 62.300 -0.253 0.000 1.133 366 V CB -0.466 31.120 31.823 -0.394 0.000 0.802 366 V HN 0.854 nan 8.190 nan 0.000 0.459 367 G N 0.216 108.972 108.800 -0.073 0.000 2.348 367 G HA2 0.562 4.523 3.960 0.001 0.000 0.296 367 G HA3 0.562 4.523 3.960 0.001 0.000 0.296 367 G C -1.421 173.549 174.900 0.117 0.000 1.258 367 G CA -0.209 44.881 45.100 -0.018 0.000 0.868 367 G HN 0.896 nan 8.290 nan 0.000 0.488 368 F N -2.165 117.775 119.950 -0.017 0.000 2.741 368 F HA 0.832 5.359 4.527 0.000 0.000 0.313 368 F C -1.188 174.655 175.800 0.071 0.000 1.153 368 F CA -1.461 56.548 58.000 0.014 0.000 0.931 368 F CB 1.407 40.408 39.000 0.002 0.000 1.335 368 F HN 0.508 nan 8.300 nan 0.000 0.460 369 V N 0.887 120.972 119.914 0.286 0.000 2.604 369 V HA 0.611 4.731 4.120 0.001 0.000 0.305 369 V C -0.819 175.414 176.094 0.232 0.000 1.043 369 V CA -0.646 61.771 62.300 0.196 0.000 0.888 369 V CB 1.740 33.697 31.823 0.223 0.000 0.995 369 V HN 0.843 nan 8.190 nan 0.000 0.429 370 E N 1.760 122.060 120.200 0.166 0.000 2.343 370 E HA 0.462 4.813 4.350 0.001 0.000 0.270 370 E C -1.184 175.471 176.600 0.091 0.000 0.895 370 E CA -0.979 55.509 56.400 0.147 0.000 0.767 370 E CB 2.131 31.932 29.700 0.168 0.000 1.248 370 E HN 0.566 nan 8.360 nan 0.000 0.440 371 E N 0.731 120.976 120.200 0.074 0.000 2.392 371 E HA 0.400 4.750 4.350 0.001 0.000 0.264 371 E C -0.695 175.933 176.600 0.046 0.000 1.024 371 E CA 0.038 56.469 56.400 0.052 0.000 0.903 371 E CB 1.418 31.143 29.700 0.042 0.000 0.963 371 E HN 0.537 nan 8.360 nan 0.000 0.432 372 A N 1.890 124.731 122.820 0.035 0.000 2.583 372 A HA 0.298 4.618 4.320 0.001 0.000 0.289 372 A C 0.200 177.796 177.584 0.020 0.000 1.151 372 A CA -0.411 51.643 52.037 0.029 0.000 0.695 372 A CB 0.954 19.972 19.000 0.029 0.000 1.290 372 A HN 0.584 nan 8.150 nan 0.000 0.419 373 D N -0.113 120.297 120.400 0.017 0.000 2.355 373 D HA 0.054 4.694 4.640 0.001 0.000 0.218 373 D C 0.281 176.586 176.300 0.009 0.000 1.004 373 D CA 0.957 54.965 54.000 0.012 0.000 0.880 373 D CB -0.038 40.768 40.800 0.010 0.000 0.911 373 D HN 0.671 nan 8.370 nan 0.000 0.528 374 K N -1.432 118.974 120.400 0.009 0.000 2.625 374 K HA 0.274 4.595 4.320 0.001 0.000 0.284 374 K C -1.357 175.247 176.600 0.006 0.000 0.984 374 K CA -0.902 55.388 56.287 0.005 0.000 0.865 374 K CB 0.264 32.766 32.500 0.003 0.000 1.468 374 K HN -0.348 nan 8.250 nan 0.000 0.407 375 N N 1.559 120.258 118.700 -0.002 0.000 2.454 375 N HA 0.070 4.810 4.740 0.001 0.000 0.260 375 N C -1.110 174.405 175.510 0.008 0.000 1.218 375 N CA 0.427 53.475 53.050 -0.003 0.000 0.904 375 N CB 0.666 39.139 38.487 -0.024 0.000 1.065 375 N HN 0.599 nan 8.380 nan 0.000 0.462 376 E N 1.687 121.897 120.200 0.016 0.000 2.335 376 E HA 0.367 4.717 4.350 0.001 0.000 0.280 376 E C -1.856 174.767 176.600 0.038 0.000 0.918 376 E CA -0.715 55.705 56.400 0.033 0.000 0.765 376 E CB 1.342 31.058 29.700 0.026 0.000 1.218 376 E HN 0.291 nan 8.360 nan 0.000 0.425 377 L N 5.640 126.915 121.223 0.086 0.000 2.333 377 L HA 0.603 4.944 4.340 0.001 0.000 0.280 377 L C -1.598 175.371 176.870 0.165 0.000 1.004 377 L CA -0.370 54.528 54.840 0.096 0.000 0.820 377 L CB 1.366 43.471 42.059 0.077 0.000 1.247 377 L HN 0.570 nan 8.230 nan 0.000 0.416 378 I N 6.427 127.038 120.570 0.068 0.000 2.418 378 I HA 0.426 4.596 4.170 0.001 0.000 0.287 378 I C -0.722 175.412 176.117 0.029 0.000 1.008 378 I CA -0.368 60.964 61.300 0.052 0.000 1.104 378 I CB 1.667 39.651 38.000 -0.027 0.000 1.264 378 I HN 0.492 nan 8.210 nan 0.000 0.438 379 I N 6.272 126.900 120.570 0.097 0.000 2.362 379 I HA 0.315 4.485 4.170 0.001 0.000 0.289 379 I C -0.329 175.787 176.117 -0.001 0.000 0.994 379 I CA -0.450 60.854 61.300 0.007 0.000 1.158 379 I CB 1.385 39.336 38.000 -0.082 0.000 1.315 379 I HN 0.529 nan 8.210 nan 0.000 0.451 380 E N 5.764 125.935 120.200 -0.048 0.000 2.141 380 E HA 0.378 4.729 4.350 0.001 0.000 0.259 380 E C -0.796 175.786 176.600 -0.030 0.000 0.883 380 E CA -0.418 55.946 56.400 -0.061 0.000 0.744 380 E CB 1.866 31.533 29.700 -0.055 0.000 1.150 380 E HN 0.683 nan 8.360 nan 0.000 0.420 381 S N 1.195 116.899 115.700 0.006 0.000 2.745 381 S HA 0.182 4.653 4.470 0.001 0.000 0.306 381 S C 1.158 175.773 174.600 0.024 0.000 1.137 381 S CA -0.759 57.475 58.200 0.058 0.000 0.900 381 S CB 1.310 64.621 63.200 0.186 0.000 1.176 381 S HN 0.603 nan 8.310 nan 0.000 0.520 382 E N 0.442 120.651 120.200 0.014 0.000 2.219 382 E HA -0.179 4.171 4.350 0.001 0.000 0.198 382 E C 0.769 177.326 176.600 -0.071 0.000 0.998 382 E CA 0.937 57.318 56.400 -0.032 0.000 0.818 382 E CB -0.282 29.393 29.700 -0.041 0.000 0.741 382 E HN 0.424 nan 8.360 nan 0.000 0.477 383 K N 0.818 121.176 120.400 -0.071 0.000 2.404 383 K HA 0.259 4.579 4.320 0.001 0.000 0.194 383 K C 0.767 177.414 176.600 0.078 0.000 1.023 383 K CA 0.714 56.940 56.287 -0.101 0.000 1.094 383 K CB 1.183 33.383 32.500 -0.500 0.000 0.841 383 K HN 0.325 nan 8.250 nan 0.000 0.523 384 G N 1.146 109.908 108.800 -0.064 0.000 2.315 384 G HA2 -0.073 3.887 3.960 0.001 0.000 0.296 384 G HA3 -0.073 3.887 3.960 0.001 0.000 0.296 384 G C -1.705 172.794 174.900 -0.667 0.000 1.289 384 G CA -1.023 43.847 45.100 -0.384 0.000 0.996 384 G HN 0.127 nan 8.290 nan 0.000 0.487 385 R N -0.252 119.759 120.500 -0.815 0.000 2.360 385 R HA 0.701 5.042 4.340 0.001 0.000 0.318 385 R C -1.328 174.497 176.300 -0.791 0.000 0.950 385 R CA -0.641 55.098 56.100 -0.602 0.000 0.837 385 R CB 0.431 30.552 30.300 -0.297 0.000 1.165 385 R HN 0.325 nan 8.270 nan 0.000 0.458 386 F N 1.983 121.904 119.950 -0.050 0.000 2.495 386 F HA 0.422 4.949 4.527 0.001 0.000 0.327 386 F C 0.216 175.910 175.800 -0.178 0.000 1.103 386 F CA -0.717 57.206 58.000 -0.129 0.000 0.949 386 F CB 2.438 41.411 39.000 -0.046 0.000 1.142 386 F HN 0.413 nan 8.300 nan 0.000 0.457 387 T N -0.590 113.837 114.554 -0.212 0.000 2.861 387 T HA 0.780 5.130 4.350 0.001 0.000 0.287 387 T C -1.266 173.235 174.700 -0.332 0.000 1.003 387 T CA -0.710 61.312 62.100 -0.129 0.000 0.977 387 T CB 1.362 70.197 68.868 -0.056 0.000 0.996 387 T HN 0.399 nan 8.240 nan 0.000 0.448 388 Y N 0.000 120.325 120.300 0.041 0.000 2.660 388 Y HA 0.000 4.550 4.550 0.001 0.000 0.201 388 Y CA 0.000 58.118 58.100 0.030 0.000 1.940 388 Y CB 0.000 38.478 38.460 0.030 0.000 1.050 388 Y HN 0.000 nan 8.280 nan 0.000 0.758