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 3mie_1_A DATA FIRST_RESID 45 DATA SEQUENCE NEcLGTIGPV TPLDASDFAL DIRMPGVTPK ESDTYFcMSM RLPVDEEAFV DATA SEQUENCE IDFKPRASMD TVHHMLLFGc NMPSSTGSYW FcDEGTcTDK ANILYAWARN DATA SEQUENCE APPTRLPKGV GFRVGGETGS KYFVLQVHYG DISAFRDNHK DcSGVSVHLT DATA SEQUENCE RVPQPLIAGM YLMMSVDTVI PPGEKVVNAD IScQYKMYPM HVFAYRVHTH DATA SEQUENCE HLGKVVSGYR VRNGQWTLIG RQNPQLPQAF YPVEHPVDVT FGDILAARcV DATA SEQUENCE FTGEGRTEAT HIGGTSSDEM cNLYIMYYME AKYALSFMTc TKNVAPDMFR DATA SEQUENCE TIPAEANIPI 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 45 N HA 0.000 nan 4.740 nan 0.000 0.220 45 N C 0.000 175.476 175.510 -0.056 0.000 1.280 45 N CA 0.000 53.007 53.050 -0.072 0.000 0.885 45 N CB 0.000 38.437 38.487 -0.083 0.000 1.341 46 E N 0.730 120.896 120.200 -0.056 0.000 2.537 46 E HA -0.025 4.327 4.350 0.003 0.000 0.269 46 E C -0.026 176.554 176.600 -0.033 0.000 1.038 46 E CA 0.555 56.928 56.400 -0.046 0.000 0.977 46 E CB 0.166 29.839 29.700 -0.045 0.000 0.973 46 E HN 0.508 nan 8.360 nan 0.000 0.456 47 c N 2.881 121.466 118.600 -0.025 0.000 2.463 47 c HA 0.196 4.768 4.570 0.003 0.000 0.380 47 c C 2.361 176.442 174.090 -0.016 0.000 1.264 47 c CA -0.641 55.678 56.329 -0.017 0.000 2.161 47 c CB -0.406 42.098 42.510 -0.010 0.000 2.515 47 c HN 0.682 nan 8.230 nan 0.000 0.565 48 L N 2.393 123.609 121.223 -0.012 0.000 2.023 48 L HA 0.182 4.524 4.340 0.003 0.000 0.205 48 L C 2.097 178.963 176.870 -0.007 0.000 1.073 48 L CA 1.808 56.642 54.840 -0.010 0.000 0.745 48 L CB -1.082 40.974 42.059 -0.006 0.000 0.900 48 L HN 1.120 nan 8.230 nan 0.000 0.435 49 G N 0.216 109.014 108.800 -0.003 0.000 2.557 49 G HA2 -0.450 3.512 3.960 0.003 0.000 0.292 49 G HA3 -0.450 3.512 3.960 0.003 0.000 0.292 49 G C 0.945 175.845 174.900 -0.001 0.000 1.162 49 G CA 0.878 45.977 45.100 -0.002 0.000 0.964 49 G HN 0.370 nan 8.290 nan 0.000 0.541 50 T N 0.181 114.734 114.554 -0.003 0.000 3.035 50 T HA 0.177 4.529 4.350 0.003 0.000 0.268 50 T C 2.532 177.230 174.700 -0.004 0.000 1.109 50 T CA 2.256 64.354 62.100 -0.003 0.000 1.119 50 T CB -0.283 68.583 68.868 -0.004 0.000 0.900 50 T HN 1.508 nan 8.240 nan 0.000 0.503 51 I N -1.277 119.290 120.570 -0.004 0.000 3.419 51 I HA 0.536 4.708 4.170 0.003 0.000 0.286 51 I C 1.136 177.252 176.117 -0.002 0.000 1.268 51 I CA 0.009 61.305 61.300 -0.005 0.000 1.414 51 I CB -0.885 37.110 38.000 -0.008 0.000 1.074 51 I HN 0.413 nan 8.210 nan 0.000 0.457 52 G N 2.083 110.884 108.800 0.002 0.000 2.846 52 G HA2 -0.192 3.770 3.960 0.003 0.000 0.660 52 G HA3 -0.192 3.770 3.960 0.003 0.000 0.660 52 G C -2.090 172.819 174.900 0.013 0.000 1.464 52 G CA -0.202 44.903 45.100 0.007 0.000 0.891 52 G HN 0.223 nan 8.290 nan 0.000 0.552 53 P HA 0.238 nan 4.420 nan 0.000 0.240 53 P C 0.486 177.824 177.300 0.063 0.000 1.190 53 P CA 0.440 63.564 63.100 0.040 0.000 0.781 53 P CB 0.455 32.189 31.700 0.057 0.000 0.931 54 V N 0.494 120.442 119.914 0.057 0.000 2.370 54 V HA 0.277 4.398 4.120 0.003 0.000 0.283 54 V C 0.038 176.169 176.094 0.061 0.000 1.023 54 V CA -0.072 62.283 62.300 0.092 0.000 0.857 54 V CB 1.393 33.220 31.823 0.007 0.000 0.985 54 V HN -0.078 nan 8.190 nan 0.000 0.443 55 T N 7.807 122.420 114.554 0.099 0.000 2.772 55 T HA 0.412 4.764 4.350 0.003 0.000 0.288 55 T C -2.708 172.050 174.700 0.097 0.000 0.994 55 T CA -1.354 60.778 62.100 0.055 0.000 0.951 55 T CB 1.680 70.554 68.868 0.011 0.000 0.933 55 T HN 0.370 nan 8.240 nan 0.000 0.447 56 P HA 0.263 nan 4.420 nan 0.000 0.271 56 P C 0.264 177.590 177.300 0.043 0.000 1.220 56 P CA -0.272 62.880 63.100 0.086 0.000 0.768 56 P CB 0.679 32.399 31.700 0.033 0.000 0.848 57 L N 1.865 123.110 121.223 0.037 0.000 2.463 57 L HA 0.206 4.547 4.340 0.003 0.000 0.219 57 L C 0.662 177.539 176.870 0.011 0.000 1.088 57 L CA 0.675 55.503 54.840 -0.021 0.000 0.849 57 L CB -0.303 41.687 42.059 -0.115 0.000 1.012 57 L HN 0.507 nan 8.230 nan 0.000 0.468 58 D N -4.005 116.421 120.400 0.043 0.000 2.893 58 D HA 0.180 4.821 4.640 0.003 0.000 0.346 58 D C 0.510 176.846 176.300 0.059 0.000 1.402 58 D CA -0.063 53.962 54.000 0.041 0.000 0.815 58 D CB 0.569 41.391 40.800 0.037 0.000 1.403 58 D HN -0.189 nan 8.370 nan 0.000 0.484 59 A N -0.416 122.432 122.820 0.046 0.000 2.032 59 A HA -0.031 4.291 4.320 0.003 0.000 0.221 59 A C 1.813 179.439 177.584 0.070 0.000 1.165 59 A CA 2.876 54.940 52.037 0.045 0.000 0.645 59 A CB -0.924 18.095 19.000 0.031 0.000 0.807 59 A HN 0.943 nan 8.150 nan 0.000 0.453 60 S N -2.339 113.417 115.700 0.092 0.000 2.649 60 S HA 0.248 4.719 4.470 0.003 0.000 0.246 60 S C -0.413 174.291 174.600 0.174 0.000 1.057 60 S CA -0.207 58.066 58.200 0.121 0.000 1.051 60 S CB 0.155 63.407 63.200 0.086 0.000 1.018 60 S HN 0.289 nan 8.310 nan 0.000 0.569 61 D N 1.399 121.902 120.400 0.172 0.000 2.299 61 D HA 0.759 5.400 4.640 0.003 0.000 0.243 61 D C -0.720 175.724 176.300 0.240 0.000 0.982 61 D CA -0.344 53.767 54.000 0.185 0.000 0.924 61 D CB 1.567 42.492 40.800 0.208 0.000 1.238 61 D HN 0.407 nan 8.370 nan 0.000 0.484 62 F N -1.413 118.545 119.950 0.012 0.000 2.703 62 F HA 0.738 5.267 4.527 0.003 0.000 0.308 62 F C -1.730 174.016 175.800 -0.089 0.000 1.126 62 F CA -1.418 56.551 58.000 -0.052 0.000 0.959 62 F CB 0.882 39.873 39.000 -0.015 0.000 1.297 62 F HN 0.331 nan 8.300 nan 0.000 0.441 63 A N 3.040 125.829 122.820 -0.053 0.000 2.292 63 A HA 0.736 5.057 4.320 0.003 0.000 0.319 63 A C -1.644 175.967 177.584 0.046 0.000 1.206 63 A CA -0.679 51.272 52.037 -0.144 0.000 0.835 63 A CB 1.191 20.093 19.000 -0.163 0.000 1.164 63 A HN 1.040 nan 8.150 nan 0.000 0.505 64 L N 2.366 123.578 121.223 -0.018 0.000 2.298 64 L HA 0.529 4.871 4.340 0.003 0.000 0.284 64 L C -1.328 175.541 176.870 -0.002 0.000 1.013 64 L CA -0.264 54.629 54.840 0.088 0.000 0.824 64 L CB 1.453 43.615 42.059 0.172 0.000 1.221 64 L HN 0.551 nan 8.230 nan 0.000 0.418 65 D N 6.208 126.618 120.400 0.017 0.000 2.347 65 D HA 0.351 4.992 4.640 0.003 0.000 0.235 65 D C -0.262 176.043 176.300 0.007 0.000 1.149 65 D CA 0.404 54.395 54.000 -0.014 0.000 0.850 65 D CB 0.889 41.680 40.800 -0.015 0.000 1.061 65 D HN 0.401 nan 8.370 nan 0.000 0.487 66 I N 4.008 124.569 120.570 -0.015 0.000 2.297 66 I HA 0.319 4.491 4.170 0.003 0.000 0.291 66 I C 0.490 176.603 176.117 -0.006 0.000 1.033 66 I CA -0.532 60.777 61.300 0.014 0.000 1.253 66 I CB 0.350 38.355 38.000 0.008 0.000 1.396 66 I HN -0.050 nan 8.210 nan 0.000 0.476 67 R N 5.874 126.379 120.500 0.009 0.000 2.808 67 R HA 0.566 4.908 4.340 0.003 0.000 0.272 67 R C -0.833 175.468 176.300 0.001 0.000 0.995 67 R CA -1.224 54.872 56.100 -0.006 0.000 0.917 67 R CB 1.539 31.832 30.300 -0.012 0.000 1.217 67 R HN 0.408 nan 8.270 nan 0.000 0.471 68 M N 3.462 123.059 119.600 -0.004 0.000 2.238 68 M HA 0.148 4.629 4.480 0.003 0.000 0.350 68 M C -1.710 174.559 176.300 -0.053 0.000 1.321 68 M CA -2.120 53.163 55.300 -0.027 0.000 1.097 68 M CB 0.202 32.812 32.600 0.017 0.000 1.713 68 M HN 0.132 nan 8.290 nan 0.000 0.455 69 P HA 0.132 nan 4.420 nan 0.000 0.225 69 P C 0.431 177.661 177.300 -0.117 0.000 1.768 69 P CA 0.218 63.275 63.100 -0.071 0.000 0.943 69 P CB -0.592 31.088 31.700 -0.033 0.000 1.936 70 G N 0.705 109.450 108.800 -0.091 0.000 2.333 70 G HA2 -0.172 3.789 3.960 0.003 0.000 0.296 70 G HA3 -0.172 3.789 3.960 0.003 0.000 0.296 70 G C 0.008 174.816 174.900 -0.153 0.000 1.059 70 G CA -0.035 45.020 45.100 -0.075 0.000 1.050 70 G HN 0.529 nan 8.290 nan 0.000 0.508 71 V N -1.865 117.914 119.914 -0.224 0.000 2.644 71 V HA 0.924 5.045 4.120 0.003 0.000 0.295 71 V C 0.404 176.344 176.094 -0.256 0.000 1.053 71 V CA -0.169 61.880 62.300 -0.419 0.000 0.987 71 V CB 1.906 33.289 31.823 -0.733 0.000 1.006 71 V HN 0.516 nan 8.190 nan 0.000 0.472 72 T N 5.719 120.077 114.554 -0.325 0.000 2.841 72 T HA 0.657 5.009 4.350 0.003 0.000 0.285 72 T C -2.519 171.949 174.700 -0.387 0.000 0.991 72 T CA -0.642 61.219 62.100 -0.399 0.000 0.966 72 T CB 1.691 70.433 68.868 -0.210 0.000 0.962 72 T HN 0.811 nan 8.240 nan 0.000 0.438 73 P HA 0.609 nan 4.420 nan 0.000 0.297 73 P C 0.336 177.470 177.300 -0.277 0.000 1.307 73 P CA -0.679 62.229 63.100 -0.320 0.000 0.773 73 P CB 1.157 32.541 31.700 -0.526 0.000 1.265 74 K N -1.370 118.955 120.400 -0.125 0.000 2.548 74 K HA 0.265 4.587 4.320 0.003 0.000 0.209 74 K C 0.282 176.852 176.600 -0.049 0.000 1.420 74 K CA 0.454 56.700 56.287 -0.068 0.000 0.985 74 K CB 1.083 33.596 32.500 0.022 0.000 1.249 74 K HN 0.492 nan 8.250 nan 0.000 0.557 75 E N 0.701 120.878 120.200 -0.038 0.000 2.339 75 E HA 0.393 4.745 4.350 0.003 0.000 0.262 75 E C -0.735 175.844 176.600 -0.035 0.000 0.934 75 E CA -0.590 55.802 56.400 -0.013 0.000 0.802 75 E CB 1.996 31.715 29.700 0.031 0.000 1.275 75 E HN -0.148 nan 8.360 nan 0.000 0.427 76 S N 0.698 116.398 115.700 0.001 0.000 2.614 76 S HA 0.060 4.531 4.470 0.003 0.000 0.265 76 S C -0.200 174.430 174.600 0.049 0.000 1.303 76 S CA -0.355 57.854 58.200 0.015 0.000 1.000 76 S CB 0.232 63.457 63.200 0.041 0.000 0.935 76 S HN 0.694 nan 8.310 nan 0.000 0.551 77 D N 0.457 120.899 120.400 0.070 0.000 2.882 77 D HA -0.127 4.515 4.640 0.003 0.000 0.229 77 D C -0.358 176.049 176.300 0.178 0.000 1.167 77 D CA 1.046 55.174 54.000 0.213 0.000 0.759 77 D CB -1.579 39.397 40.800 0.293 0.000 1.088 77 D HN 0.519 nan 8.370 nan 0.000 0.425 78 T N 0.092 114.647 114.554 0.002 0.000 2.919 78 T HA 0.244 4.596 4.350 0.003 0.000 0.302 78 T C 0.250 174.821 174.700 -0.215 0.000 1.031 78 T CA 0.045 62.069 62.100 -0.128 0.000 1.127 78 T CB 0.685 69.307 68.868 -0.409 0.000 0.952 78 T HN 0.020 nan 8.240 nan 0.000 0.540 79 Y N 1.723 121.873 120.300 -0.251 0.000 2.328 79 Y HA 0.510 5.061 4.550 0.003 0.000 0.333 79 Y C -0.635 175.133 175.900 -0.220 0.000 0.958 79 Y CA -1.048 56.955 58.100 -0.162 0.000 1.167 79 Y CB 0.921 39.359 38.460 -0.037 0.000 1.151 79 Y HN 0.502 nan 8.280 nan 0.000 0.470 80 F N 1.951 121.926 119.950 0.042 0.000 2.522 80 F HA 0.668 5.196 4.527 0.003 0.000 0.324 80 F C -0.295 175.376 175.800 -0.215 0.000 1.077 80 F CA -1.685 56.261 58.000 -0.089 0.000 0.944 80 F CB 1.515 40.507 39.000 -0.014 0.000 1.175 80 F HN 0.322 nan 8.300 nan 0.000 0.468 81 c N 3.654 122.090 118.600 -0.275 0.000 2.609 81 c HA 0.862 5.433 4.570 0.003 0.000 0.313 81 c C -0.490 173.041 174.090 -0.931 0.000 1.175 81 c CA -0.724 55.169 56.329 -0.726 0.000 1.434 81 c CB 0.985 42.728 42.510 -1.278 0.000 2.005 81 c HN 0.805 nan 8.230 nan 0.000 0.471 82 M N 1.681 120.986 119.600 -0.491 0.000 2.664 82 M HA 0.845 5.327 4.480 0.003 0.000 0.279 82 M C -0.404 175.974 176.300 0.129 0.000 1.275 82 M CA -0.272 54.941 55.300 -0.145 0.000 0.829 82 M CB 1.622 34.240 32.600 0.030 0.000 1.727 82 M HN 0.515 nan 8.290 nan 0.000 0.459 83 S N 0.889 116.791 115.700 0.336 0.000 2.536 83 S HA 0.918 5.390 4.470 0.003 0.000 0.298 83 S C -0.827 173.993 174.600 0.367 0.000 1.083 83 S CA -0.800 57.645 58.200 0.409 0.000 0.995 83 S CB 1.569 65.049 63.200 0.468 0.000 1.058 83 S HN 0.757 nan 8.310 nan 0.000 0.488 84 M N 2.581 122.417 119.600 0.393 0.000 2.197 84 M HA 0.415 4.896 4.480 0.003 0.000 0.301 84 M C -0.384 176.033 176.300 0.194 0.000 0.987 84 M CA -0.444 55.036 55.300 0.301 0.000 0.921 84 M CB 1.890 34.677 32.600 0.312 0.000 1.569 84 M HN 0.968 nan 8.290 nan 0.000 0.431 85 R N 2.034 122.544 120.500 0.016 0.000 2.537 85 R HA 0.360 4.702 4.340 0.003 0.000 0.280 85 R C -0.900 175.290 176.300 -0.183 0.000 1.058 85 R CA -0.206 55.660 56.100 -0.390 0.000 1.057 85 R CB 0.384 30.472 30.300 -0.354 0.000 0.973 85 R HN 0.573 nan 8.270 nan 0.000 0.438 86 L N 7.819 128.885 121.223 -0.260 0.000 2.490 86 L HA 0.115 4.457 4.340 0.003 0.000 0.274 86 L C -1.167 175.677 176.870 -0.042 0.000 1.201 86 L CA -0.603 54.182 54.840 -0.092 0.000 0.869 86 L CB 0.780 42.753 42.059 -0.145 0.000 1.123 86 L HN 0.783 nan 8.230 nan 0.000 0.484 87 P HA -0.034 nan 4.420 nan 0.000 0.221 87 P C 0.083 177.340 177.300 -0.071 0.000 1.155 87 P CA 0.553 63.627 63.100 -0.044 0.000 0.812 87 P CB 0.103 31.737 31.700 -0.109 0.000 0.801 88 V N -2.225 117.676 119.914 -0.022 0.000 2.567 88 V HA 0.357 4.478 4.120 0.003 0.000 0.289 88 V C 0.966 177.050 176.094 -0.017 0.000 1.049 88 V CA -0.198 62.093 62.300 -0.014 0.000 0.969 88 V CB 1.399 33.254 31.823 0.054 0.000 0.995 88 V HN -0.174 nan 8.190 nan 0.000 0.471 89 D N 1.724 122.108 120.400 -0.026 0.000 2.277 89 D HA 0.015 4.657 4.640 0.003 0.000 0.209 89 D C 0.947 177.233 176.300 -0.022 0.000 0.970 89 D CA 0.799 54.779 54.000 -0.034 0.000 0.874 89 D CB 0.578 41.359 40.800 -0.031 0.000 0.982 89 D HN 0.977 nan 8.370 nan 0.000 0.504 90 E N 0.959 121.155 120.200 -0.007 0.000 2.416 90 E HA 0.059 4.411 4.350 0.003 0.000 0.254 90 E C 0.162 176.754 176.600 -0.014 0.000 1.241 90 E CA -0.552 55.847 56.400 -0.002 0.000 0.969 90 E CB 0.668 30.377 29.700 0.014 0.000 0.999 90 E HN -0.066 nan 8.360 nan 0.000 0.481 91 E N -0.052 120.128 120.200 -0.033 0.000 2.392 91 E HA 0.310 4.661 4.350 0.003 0.000 0.264 91 E C -1.170 175.350 176.600 -0.133 0.000 1.024 91 E CA -0.212 56.121 56.400 -0.112 0.000 0.903 91 E CB 0.631 30.247 29.700 -0.140 0.000 0.963 91 E HN 0.556 nan 8.360 nan 0.000 0.432 92 A N 3.663 126.335 122.820 -0.246 0.000 2.569 92 A HA 0.665 4.987 4.320 0.003 0.000 0.290 92 A C -1.726 175.602 177.584 -0.426 0.000 1.136 92 A CA -0.769 51.155 52.037 -0.188 0.000 0.710 92 A CB 0.971 19.990 19.000 0.032 0.000 1.303 92 A HN 0.542 nan 8.150 nan 0.000 0.413 93 F N 0.403 120.371 119.950 0.031 0.000 2.477 93 F HA 0.449 4.977 4.527 0.003 0.000 0.335 93 F C 0.109 175.895 175.800 -0.023 0.000 1.130 93 F CA -0.674 57.340 58.000 0.024 0.000 0.948 93 F CB 2.181 41.171 39.000 -0.017 0.000 1.154 93 F HN 0.225 nan 8.300 nan 0.000 0.439 94 V N 5.713 125.732 119.914 0.175 0.000 2.390 94 V HA -0.000 4.121 4.120 0.003 0.000 0.260 94 V C 1.127 177.192 176.094 -0.048 0.000 1.043 94 V CA 0.320 62.624 62.300 0.007 0.000 1.047 94 V CB -0.250 31.606 31.823 0.055 0.000 1.066 94 V HN 0.799 nan 8.190 nan 0.000 0.481 95 I N -0.247 120.198 120.570 -0.209 0.000 3.854 95 I HA 0.502 4.673 4.170 0.003 0.000 0.312 95 I C 0.378 176.323 176.117 -0.287 0.000 1.273 95 I CA 0.432 61.583 61.300 -0.248 0.000 1.298 95 I CB 0.550 38.335 38.000 -0.358 0.000 1.071 95 I HN 0.455 nan 8.210 nan 0.000 0.428 96 D N -0.114 120.046 120.400 -0.399 0.000 2.609 96 D HA 0.532 5.174 4.640 0.003 0.000 0.239 96 D C -1.687 174.246 176.300 -0.612 0.000 1.229 96 D CA -0.334 53.481 54.000 -0.308 0.000 0.808 96 D CB 2.443 43.174 40.800 -0.115 0.000 1.448 96 D HN -0.033 nan 8.370 nan 0.000 0.433 97 F N 0.697 120.556 119.950 -0.152 0.000 2.578 97 F HA 0.468 4.996 4.527 0.003 0.000 0.311 97 F C 0.070 175.702 175.800 -0.281 0.000 1.094 97 F CA -0.837 56.940 58.000 -0.371 0.000 0.923 97 F CB 2.287 40.803 39.000 -0.807 0.000 1.230 97 F HN -0.040 nan 8.300 nan 0.000 0.450 98 K N 4.607 124.943 120.400 -0.107 0.000 2.541 98 K HA 0.459 4.781 4.320 0.003 0.000 0.250 98 K C -3.111 173.420 176.600 -0.115 0.000 0.950 98 K CA -2.049 54.199 56.287 -0.066 0.000 0.805 98 K CB 2.259 34.727 32.500 -0.053 0.000 1.166 98 K HN 0.170 nan 8.250 nan 0.000 0.430 99 P HA 0.202 nan 4.420 nan 0.000 0.281 99 P C -1.064 176.084 177.300 -0.252 0.000 1.252 99 P CA -0.518 62.441 63.100 -0.234 0.000 0.778 99 P CB 0.789 32.235 31.700 -0.425 0.000 0.895 100 R N 2.289 122.625 120.500 -0.272 0.000 2.587 100 R HA 0.582 4.923 4.340 0.003 0.000 0.283 100 R C -0.534 175.608 176.300 -0.263 0.000 1.472 100 R CA -0.604 55.368 56.100 -0.213 0.000 1.578 100 R CB 1.019 31.236 30.300 -0.137 0.000 1.130 100 R HN 0.480 nan 8.270 nan 0.000 0.602 101 A N 0.928 123.525 122.820 -0.372 0.000 2.330 101 A HA 0.470 4.792 4.320 0.003 0.000 0.313 101 A C -0.039 177.414 177.584 -0.218 0.000 1.124 101 A CA -0.502 51.302 52.037 -0.389 0.000 0.774 101 A CB 1.124 19.635 19.000 -0.815 0.000 1.198 101 A HN 0.355 nan 8.150 nan 0.000 0.465 102 S N 3.429 119.065 115.700 -0.107 0.000 2.571 102 S HA 0.011 4.482 4.470 0.003 0.000 0.297 102 S C 1.475 176.071 174.600 -0.007 0.000 1.234 102 S CA -0.259 57.914 58.200 -0.044 0.000 1.120 102 S CB 0.073 63.272 63.200 -0.003 0.000 0.923 102 S HN 0.654 nan 8.310 nan 0.000 0.504 103 M N 2.964 122.568 119.600 0.006 0.000 2.358 103 M HA -0.117 4.365 4.480 0.003 0.000 0.264 103 M C 1.463 177.806 176.300 0.071 0.000 1.064 103 M CA 1.159 56.499 55.300 0.067 0.000 1.093 103 M CB -1.461 31.181 32.600 0.069 0.000 1.401 103 M HN 0.706 nan 8.290 nan 0.000 0.440 104 D N -2.161 118.266 120.400 0.046 0.000 2.123 104 D HA -0.113 4.529 4.640 0.003 0.000 0.200 104 D C 1.895 178.242 176.300 0.078 0.000 0.976 104 D CA 1.603 55.632 54.000 0.047 0.000 0.831 104 D CB -0.491 40.323 40.800 0.024 0.000 0.974 104 D HN 0.217 nan 8.370 nan 0.000 0.469 105 T N -0.866 113.756 114.554 0.114 0.000 3.018 105 T HA 0.168 4.520 4.350 0.003 0.000 0.246 105 T C 0.312 175.125 174.700 0.188 0.000 1.026 105 T CA -0.150 62.066 62.100 0.194 0.000 1.081 105 T CB -0.071 68.983 68.868 0.310 0.000 0.970 105 T HN -0.058 nan 8.240 nan 0.000 0.475 106 V N 3.558 123.545 119.914 0.122 0.000 2.461 106 V HA 0.263 4.385 4.120 0.003 0.000 0.275 106 V C 1.166 177.337 176.094 0.128 0.000 1.047 106 V CA -0.517 61.800 62.300 0.027 0.000 0.955 106 V CB 1.200 32.986 31.823 -0.060 0.000 0.988 106 V HN 0.476 nan 8.190 nan 0.000 0.471 107 H N 5.135 124.155 119.070 -0.084 0.000 2.287 107 H HA 0.123 4.681 4.556 0.003 0.000 0.309 107 H C 0.591 176.019 175.328 0.166 0.000 1.059 107 H CA 1.692 57.739 56.048 -0.003 0.000 1.357 107 H CB 0.487 30.156 29.762 -0.156 0.000 1.409 107 H HN 0.835 nan 8.280 nan 0.000 0.515 108 H N -1.356 117.922 119.070 0.348 0.000 2.985 108 H HA 0.469 5.027 4.556 0.003 0.000 0.360 108 H C -1.275 174.161 175.328 0.180 0.000 1.221 108 H CA -1.020 55.206 56.048 0.296 0.000 1.121 108 H CB 1.774 31.663 29.762 0.212 0.000 1.854 108 H HN 0.131 nan 8.280 nan 0.000 0.551 109 M N 2.518 122.316 119.600 0.330 0.000 2.393 109 M HA 0.433 4.915 4.480 0.003 0.000 0.299 109 M C -1.404 174.982 176.300 0.142 0.000 1.103 109 M CA -0.670 54.712 55.300 0.136 0.000 0.910 109 M CB 2.991 35.651 32.600 0.100 0.000 1.659 109 M HN 0.387 nan 8.290 nan 0.000 0.445 110 L N 3.513 124.761 121.223 0.042 0.000 2.386 110 L HA 0.700 5.041 4.340 0.003 0.000 0.271 110 L C -1.425 175.241 176.870 -0.340 0.000 0.993 110 L CA -0.982 53.736 54.840 -0.204 0.000 0.819 110 L CB 2.422 44.342 42.059 -0.231 0.000 1.294 110 L HN 0.526 nan 8.230 nan 0.000 0.414 111 L N 2.666 123.598 121.223 -0.484 0.000 2.362 111 L HA 0.660 5.002 4.340 0.003 0.000 0.275 111 L C -1.270 175.300 176.870 -0.501 0.000 0.998 111 L CA 0.113 54.749 54.840 -0.341 0.000 0.820 111 L CB 1.501 43.495 42.059 -0.107 0.000 1.270 111 L HN 0.251 nan 8.230 nan 0.000 0.415 112 F N 2.067 122.106 119.950 0.148 0.000 2.575 112 F HA 0.818 5.346 4.527 0.003 0.000 0.330 112 F C 0.874 176.840 175.800 0.276 0.000 1.056 112 F CA -0.670 57.423 58.000 0.156 0.000 0.964 112 F CB 2.066 41.148 39.000 0.137 0.000 1.258 112 F HN 0.548 nan 8.300 nan 0.000 0.484 113 G N -0.041 109.007 108.800 0.413 0.000 2.416 113 G HA2 0.612 4.574 3.960 0.003 0.000 0.324 113 G HA3 0.612 4.574 3.960 0.003 0.000 0.324 113 G C -1.335 173.699 174.900 0.223 0.000 1.194 113 G CA -0.674 44.605 45.100 0.298 0.000 0.922 113 G HN 1.083 nan 8.290 nan 0.000 0.467 114 c N 0.854 119.562 118.600 0.179 0.000 3.320 114 c HA 0.606 5.178 4.570 0.003 0.000 0.335 114 c C 0.341 174.519 174.090 0.147 0.000 1.430 114 c CA -0.999 55.401 56.329 0.118 0.000 1.271 114 c CB 1.380 43.936 42.510 0.077 0.000 1.609 114 c HN 0.483 nan 8.230 nan 0.000 0.457 115 N N -0.140 118.617 118.700 0.097 0.000 2.282 115 N HA 0.258 4.999 4.740 0.003 0.000 0.185 115 N C -0.285 175.233 175.510 0.013 0.000 1.099 115 N CA 0.687 53.830 53.050 0.155 0.000 0.878 115 N CB 0.189 38.736 38.487 0.101 0.000 0.993 115 N HN 0.737 nan 8.380 nan 0.000 0.481 116 M N 0.953 120.493 119.600 -0.101 0.000 2.067 116 M HA 0.321 4.802 4.480 0.003 0.000 0.214 116 M C -2.749 173.412 176.300 -0.230 0.000 0.891 116 M CA -1.508 53.663 55.300 -0.214 0.000 0.697 116 M CB 2.432 34.953 32.600 -0.132 0.000 1.616 116 M HN -0.332 nan 8.290 nan 0.000 0.354 117 P HA 0.076 nan 4.420 nan 0.000 0.266 117 P C 0.316 177.410 177.300 -0.343 0.000 1.193 117 P CA 0.353 63.344 63.100 -0.182 0.000 0.770 117 P CB 0.810 32.432 31.700 -0.128 0.000 0.836 118 S N 0.057 115.518 115.700 -0.399 0.000 2.382 118 S HA -0.075 4.397 4.470 0.003 0.000 0.228 118 S C 1.019 175.143 174.600 -0.793 0.000 1.027 118 S CA 1.202 59.087 58.200 -0.526 0.000 0.991 118 S CB -0.144 62.820 63.200 -0.392 0.000 0.823 118 S HN 0.559 nan 8.310 nan 0.000 0.469 119 S N 1.323 116.185 115.700 -1.397 0.000 2.473 119 S HA 0.338 4.810 4.470 0.003 0.000 0.307 119 S C 0.283 174.556 174.600 -0.545 0.000 1.094 119 S CA -0.790 56.828 58.200 -0.969 0.000 1.070 119 S CB 1.217 63.790 63.200 -1.045 0.000 1.019 119 S HN 0.355 nan 8.310 nan 0.000 0.480 120 T N 2.177 116.556 114.554 -0.292 0.000 3.820 120 T HA 0.477 4.829 4.350 0.003 0.000 0.224 120 T C 0.591 175.265 174.700 -0.043 0.000 0.869 120 T CA -0.320 61.702 62.100 -0.131 0.000 0.932 120 T CB -0.608 68.200 68.868 -0.100 0.000 1.259 120 T HN 0.582 nan 8.240 nan 0.000 0.676 121 G N -0.209 108.597 108.800 0.010 0.000 2.788 121 G HA2 0.486 4.447 3.960 0.003 0.000 0.293 121 G HA3 0.486 4.447 3.960 0.003 0.000 0.293 121 G C 0.686 175.702 174.900 0.192 0.000 1.305 121 G CA -0.229 44.920 45.100 0.081 0.000 1.005 121 G HN 0.186 nan 8.290 nan 0.000 0.496 122 S N -1.206 114.587 115.700 0.155 0.000 2.348 122 S HA 0.040 4.511 4.470 0.003 0.000 0.221 122 S C 0.716 175.506 174.600 0.317 0.000 1.033 122 S CA 1.946 60.277 58.200 0.218 0.000 1.010 122 S CB -0.470 62.868 63.200 0.230 0.000 0.891 122 S HN 0.944 nan 8.310 nan 0.000 0.442 123 Y N -2.050 118.322 120.300 0.121 0.000 2.689 123 Y HA 0.665 5.217 4.550 0.003 0.000 0.333 123 Y C -1.149 174.904 175.900 0.255 0.000 1.190 123 Y CA -1.893 56.229 58.100 0.036 0.000 1.063 123 Y CB 0.088 38.393 38.460 -0.259 0.000 1.294 123 Y HN 0.373 nan 8.280 nan 0.000 0.466 124 W N -0.484 120.808 121.300 -0.013 0.000 3.059 124 W HA 0.725 5.386 4.660 0.003 0.000 0.329 124 W C -2.691 174.007 176.519 0.297 0.000 1.246 124 W CA -1.957 55.414 57.345 0.043 0.000 1.190 124 W CB 0.437 29.944 29.460 0.078 0.000 1.423 124 W HN 0.474 nan 8.180 nan 0.000 0.571 125 F N 2.148 122.401 119.950 0.506 0.000 2.472 125 F HA 0.296 4.824 4.527 0.003 0.000 0.364 125 F C 1.219 177.250 175.800 0.385 0.000 1.090 125 F CA -0.636 57.623 58.000 0.432 0.000 1.188 125 F CB 0.411 39.609 39.000 0.329 0.000 1.105 125 F HN 0.502 nan 8.300 nan 0.000 0.536 126 c N 1.368 120.186 118.600 0.364 0.000 2.511 126 c HA -0.078 4.494 4.570 0.003 0.000 0.277 126 c C 1.636 175.857 174.090 0.218 0.000 1.451 126 c CA -0.107 56.394 56.329 0.286 0.000 1.735 126 c CB -1.346 41.265 42.510 0.168 0.000 1.704 126 c HN 0.733 nan 8.230 nan 0.000 0.571 127 D N 0.948 121.480 120.400 0.219 0.000 2.348 127 D HA -0.094 4.547 4.640 0.003 0.000 0.216 127 D C 1.933 178.308 176.300 0.126 0.000 0.970 127 D CA 0.730 54.796 54.000 0.110 0.000 0.889 127 D CB -0.339 40.515 40.800 0.090 0.000 0.912 127 D HN 0.631 nan 8.370 nan 0.000 0.524 128 E N 0.151 120.488 120.200 0.229 0.000 2.474 128 E HA 0.230 4.582 4.350 0.003 0.000 0.194 128 E C 0.429 177.099 176.600 0.118 0.000 1.041 128 E CA 0.165 56.656 56.400 0.151 0.000 0.874 128 E CB 0.331 30.139 29.700 0.180 0.000 0.914 128 E HN 0.184 nan 8.360 nan 0.000 0.498 129 G N -0.910 108.011 108.800 0.202 0.000 2.570 129 G HA2 -0.190 3.772 3.960 0.003 0.000 0.686 129 G HA3 -0.190 3.772 3.960 0.003 0.000 0.686 129 G C 0.269 175.352 174.900 0.306 0.000 1.257 129 G CA -0.265 44.922 45.100 0.145 0.000 0.846 129 G HN 0.063 nan 8.290 nan 0.000 0.627 130 T N -0.575 114.067 114.554 0.145 0.000 2.898 130 T HA 0.236 4.588 4.350 0.003 0.000 0.241 130 T C 0.942 175.736 174.700 0.156 0.000 1.024 130 T CA 1.701 63.905 62.100 0.174 0.000 1.174 130 T CB -0.099 68.631 68.868 -0.229 0.000 0.873 130 T HN 0.912 nan 8.240 nan 0.000 0.422 131 c N 1.129 119.713 118.600 -0.028 0.000 2.707 131 c HA 0.526 5.097 4.570 0.003 0.000 0.313 131 c C 1.971 176.016 174.090 -0.076 0.000 1.209 131 c CA -0.799 55.502 56.329 -0.046 0.000 1.635 131 c CB 1.594 44.071 42.510 -0.055 0.000 2.206 131 c HN 0.449 nan 8.230 nan 0.000 0.485 132 T N 1.345 115.842 114.554 -0.095 0.000 2.732 132 T HA -0.077 4.275 4.350 0.003 0.000 0.261 132 T C 0.793 175.449 174.700 -0.074 0.000 1.040 132 T CA 1.638 63.684 62.100 -0.090 0.000 1.145 132 T CB -0.292 68.514 68.868 -0.103 0.000 0.866 132 T HN 0.912 nan 8.240 nan 0.000 0.427 133 D N 1.386 121.743 120.400 -0.072 0.000 2.398 133 D HA 0.080 4.721 4.640 0.003 0.000 0.264 133 D C 0.070 176.325 176.300 -0.075 0.000 1.263 133 D CA -0.477 53.482 54.000 -0.068 0.000 1.037 133 D CB 0.390 41.152 40.800 -0.062 0.000 1.101 133 D HN -0.104 nan 8.370 nan 0.000 0.551 134 K N -0.331 120.013 120.400 -0.094 0.000 2.436 134 K HA 0.338 4.660 4.320 0.003 0.000 0.282 134 K C -0.273 176.288 176.600 -0.065 0.000 1.044 134 K CA -0.154 56.076 56.287 -0.096 0.000 1.028 134 K CB 0.247 32.645 32.500 -0.170 0.000 0.919 134 K HN 0.530 nan 8.250 nan 0.000 0.474 135 A N 5.043 127.832 122.820 -0.053 0.000 2.310 135 A HA 0.148 4.469 4.320 0.003 0.000 0.300 135 A C -0.079 177.603 177.584 0.163 0.000 1.269 135 A CA -0.661 51.357 52.037 -0.032 0.000 0.909 135 A CB -0.125 18.654 19.000 -0.369 0.000 1.144 135 A HN 0.581 nan 8.150 nan 0.000 0.540 136 N N 2.727 121.570 118.700 0.239 0.000 2.406 136 N HA 0.162 4.903 4.740 0.003 0.000 0.251 136 N C -0.456 175.270 175.510 0.360 0.000 1.069 136 N CA 0.020 53.249 53.050 0.298 0.000 0.947 136 N CB 1.527 40.175 38.487 0.269 0.000 1.111 136 N HN 0.755 nan 8.380 nan 0.000 0.497 137 I N 2.615 123.394 120.570 0.348 0.000 2.529 137 I HA -0.003 4.168 4.170 0.003 0.000 0.284 137 I C 0.639 176.679 176.117 -0.127 0.000 1.082 137 I CA -0.025 61.316 61.300 0.069 0.000 1.406 137 I CB 0.673 38.663 38.000 -0.015 0.000 1.405 137 I HN 0.480 nan 8.210 nan 0.000 0.548 138 L N 7.513 128.540 121.223 -0.327 0.000 2.730 138 L HA 0.282 4.624 4.340 0.003 0.000 0.236 138 L C -0.799 175.767 176.870 -0.506 0.000 1.061 138 L CA -0.313 54.168 54.840 -0.597 0.000 0.898 138 L CB 0.230 41.989 42.059 -0.500 0.000 1.270 138 L HN 0.531 nan 8.230 nan 0.000 0.500 139 Y N 0.873 120.778 120.300 -0.657 0.000 2.442 139 Y HA 0.701 5.253 4.550 0.003 0.000 0.330 139 Y C -1.452 174.225 175.900 -0.371 0.000 1.100 139 Y CA -1.299 56.345 58.100 -0.761 0.000 1.034 139 Y CB 1.508 39.123 38.460 -1.408 0.000 1.285 139 Y HN -0.097 nan 8.280 nan 0.000 0.440 140 A N 5.063 127.423 122.820 -0.767 0.000 2.356 140 A HA 0.621 4.943 4.320 0.003 0.000 0.310 140 A C -2.299 174.840 177.584 -0.742 0.000 1.075 140 A CA -0.520 51.178 52.037 -0.565 0.000 0.746 140 A CB 0.680 19.525 19.000 -0.258 0.000 1.221 140 A HN 0.818 nan 8.150 nan 0.000 0.443 141 W N 2.864 123.794 121.300 -0.618 0.000 2.475 141 W HA 0.650 5.312 4.660 0.003 0.000 0.317 141 W C -0.212 176.216 176.519 -0.151 0.000 1.046 141 W CA -0.035 57.087 57.345 -0.372 0.000 1.215 141 W CB 1.615 30.980 29.460 -0.158 0.000 1.335 141 W HN 0.934 nan 8.180 nan 0.000 0.471 142 A N 6.094 128.412 122.820 -0.837 0.000 2.355 142 A HA 0.488 4.809 4.320 0.003 0.000 0.324 142 A C 0.902 177.745 177.584 -1.235 0.000 1.117 142 A CA -0.705 50.908 52.037 -0.707 0.000 0.785 142 A CB 1.664 20.396 19.000 -0.445 0.000 1.254 142 A HN 0.897 nan 8.150 nan 0.000 0.453 143 R N 0.682 120.710 120.500 -0.787 0.000 2.096 143 R HA -0.141 4.201 4.340 0.003 0.000 0.229 143 R C 0.690 176.734 176.300 -0.427 0.000 1.134 143 R CA 2.082 57.823 56.100 -0.597 0.000 0.917 143 R CB -0.179 29.966 30.300 -0.259 0.000 0.832 143 R HN 0.835 nan 8.270 nan 0.000 0.430 144 N N -0.261 118.267 118.700 -0.288 0.000 2.521 144 N HA 0.025 4.766 4.740 0.003 0.000 0.188 144 N C -0.760 174.652 175.510 -0.163 0.000 1.146 144 N CA 0.655 53.600 53.050 -0.175 0.000 0.893 144 N CB 0.827 39.249 38.487 -0.108 0.000 0.975 144 N HN 0.197 nan 8.380 nan 0.000 0.451 145 A N 0.945 123.602 122.820 -0.271 0.000 2.522 145 A HA 0.500 4.822 4.320 0.003 0.000 0.285 145 A C -2.757 174.605 177.584 -0.369 0.000 1.198 145 A CA -1.315 50.576 52.037 -0.243 0.000 0.742 145 A CB 1.190 20.050 19.000 -0.233 0.000 1.176 145 A HN -0.142 nan 8.150 nan 0.000 0.444 146 P HA 0.318 nan 4.420 nan 0.000 0.276 146 P C -2.186 175.022 177.300 -0.153 0.000 1.243 146 P CA -0.660 62.318 63.100 -0.203 0.000 0.768 146 P CB 0.231 31.895 31.700 -0.060 0.000 0.856 147 P HA 0.108 nan 4.420 nan 0.000 0.271 147 P C -0.450 176.878 177.300 0.047 0.000 1.244 147 P CA 0.046 63.108 63.100 -0.064 0.000 0.793 147 P CB 0.450 32.169 31.700 0.031 0.000 0.984 148 T N 0.473 115.072 114.554 0.075 0.000 2.934 148 T HA 0.323 4.675 4.350 0.003 0.000 0.283 148 T C 0.372 175.177 174.700 0.176 0.000 1.005 148 T CA -0.569 61.605 62.100 0.122 0.000 1.041 148 T CB 1.029 69.979 68.868 0.136 0.000 1.042 148 T HN 0.345 nan 8.240 nan 0.000 0.505 149 R N 1.351 121.942 120.500 0.152 0.000 2.539 149 R HA 0.320 4.662 4.340 0.003 0.000 0.275 149 R C -0.206 176.181 176.300 0.145 0.000 1.077 149 R CA -0.551 55.641 56.100 0.153 0.000 1.097 149 R CB 0.228 30.581 30.300 0.088 0.000 1.018 149 R HN 0.562 nan 8.270 nan 0.000 0.483 150 L N 5.744 127.063 121.223 0.159 0.000 2.499 150 L HA 0.097 4.439 4.340 0.003 0.000 0.273 150 L C -1.757 175.042 176.870 -0.119 0.000 1.195 150 L CA -1.474 53.392 54.840 0.042 0.000 0.882 150 L CB 0.508 42.606 42.059 0.064 0.000 1.133 150 L HN 0.558 nan 8.230 nan 0.000 0.483 151 P HA -0.023 nan 4.420 nan 0.000 0.266 151 P C -0.673 176.460 177.300 -0.277 0.000 1.195 151 P CA -0.112 62.806 63.100 -0.303 0.000 0.768 151 P CB 0.386 31.797 31.700 -0.481 0.000 0.838 152 K N 2.160 122.432 120.400 -0.213 0.000 2.416 152 K HA 0.262 4.584 4.320 0.003 0.000 0.283 152 K C 1.088 177.545 176.600 -0.239 0.000 1.037 152 K CA 0.863 57.032 56.287 -0.197 0.000 0.995 152 K CB -0.512 31.899 32.500 -0.147 0.000 0.938 152 K HN 0.790 nan 8.250 nan 0.000 0.475 153 G N 2.145 110.798 108.800 -0.245 0.000 2.195 153 G HA2 -0.213 3.749 3.960 0.003 0.000 0.224 153 G HA3 -0.213 3.749 3.960 0.003 0.000 0.224 153 G C -0.288 174.432 174.900 -0.300 0.000 0.990 153 G CA -0.090 44.851 45.100 -0.265 0.000 0.639 153 G HN 0.500 nan 8.290 nan 0.000 0.514 154 V N 0.971 120.691 119.914 -0.322 0.000 2.427 154 V HA 0.830 4.952 4.120 0.003 0.000 0.286 154 V C 0.729 176.692 176.094 -0.218 0.000 1.034 154 V CA 0.354 62.465 62.300 -0.315 0.000 0.893 154 V CB 1.398 32.950 31.823 -0.452 0.000 0.982 154 V HN 1.127 nan 8.190 nan 0.000 0.452 155 G N 2.772 111.483 108.800 -0.150 0.000 2.718 155 G HA2 0.632 4.594 3.960 0.003 0.000 0.295 155 G HA3 0.632 4.594 3.960 0.003 0.000 0.295 155 G C -1.552 173.383 174.900 0.058 0.000 1.421 155 G CA -0.612 44.475 45.100 -0.022 0.000 0.902 155 G HN 0.322 nan 8.290 nan 0.000 0.501 156 F N 1.401 121.470 119.950 0.198 0.000 2.427 156 F HA 0.410 4.939 4.527 0.003 0.000 0.352 156 F C 1.444 177.349 175.800 0.176 0.000 1.100 156 F CA -0.472 57.650 58.000 0.204 0.000 1.191 156 F CB 1.325 40.454 39.000 0.215 0.000 1.128 156 F HN 0.397 nan 8.300 nan 0.000 0.533 157 R N 4.108 124.782 120.500 0.291 0.000 2.234 157 R HA 0.636 4.978 4.340 0.003 0.000 0.324 157 R C -1.365 174.938 176.300 0.006 0.000 1.054 157 R CA -0.463 55.597 56.100 -0.067 0.000 0.912 157 R CB 0.683 30.898 30.300 -0.141 0.000 1.030 157 R HN 0.528 nan 8.270 nan 0.000 0.455 158 V N 0.146 120.003 119.914 -0.095 0.000 3.126 158 V HA 0.873 4.995 4.120 0.003 0.000 0.314 158 V C 0.554 176.584 176.094 -0.107 0.000 1.138 158 V CA -0.146 62.132 62.300 -0.037 0.000 1.034 158 V CB 1.097 32.925 31.823 0.008 0.000 1.075 158 V HN 1.169 nan 8.190 nan 0.000 0.442 159 G N -0.025 108.722 108.800 -0.089 0.000 2.752 159 G HA2 0.387 4.349 3.960 0.003 0.000 0.234 159 G HA3 0.387 4.349 3.960 0.003 0.000 0.234 159 G C 0.872 175.736 174.900 -0.061 0.000 1.367 159 G CA 0.273 45.323 45.100 -0.083 0.000 0.879 159 G HN 3.215 nan 8.290 nan 0.000 0.563 160 G N -1.750 107.023 108.800 -0.045 0.000 2.642 160 G HA2 -0.009 3.952 3.960 0.003 0.000 0.231 160 G HA3 -0.009 3.952 3.960 0.003 0.000 0.231 160 G C 0.680 175.578 174.900 -0.004 0.000 1.338 160 G CA 0.956 46.041 45.100 -0.025 0.000 0.883 160 G HN 1.519 nan 8.290 nan 0.000 0.570 161 E N -0.291 119.915 120.200 0.011 0.000 2.204 161 E HA -0.027 4.325 4.350 0.003 0.000 0.194 161 E C 2.398 179.025 176.600 0.044 0.000 0.989 161 E CA 1.893 58.309 56.400 0.026 0.000 0.824 161 E CB -0.078 29.640 29.700 0.030 0.000 0.756 161 E HN 0.691 nan 8.360 nan 0.000 0.477 162 T N -3.017 111.569 114.554 0.053 0.000 3.010 162 T HA 0.177 4.529 4.350 0.003 0.000 0.252 162 T C 1.074 175.850 174.700 0.127 0.000 0.963 162 T CA 0.043 62.201 62.100 0.096 0.000 0.952 162 T CB 0.151 69.078 68.868 0.098 0.000 1.182 162 T HN 0.097 nan 8.240 nan 0.000 0.495 163 G N 1.705 110.552 108.800 0.078 0.000 2.667 163 G HA2 0.430 4.392 3.960 0.003 0.000 0.250 163 G HA3 0.430 4.392 3.960 0.003 0.000 0.250 163 G C -0.138 174.804 174.900 0.070 0.000 1.212 163 G CA -0.453 44.699 45.100 0.086 0.000 0.874 163 G HN 0.352 nan 8.290 nan 0.000 0.561 164 S N -0.030 115.712 115.700 0.071 0.000 2.568 164 S HA 0.107 4.579 4.470 0.003 0.000 0.282 164 S C 1.028 175.584 174.600 -0.074 0.000 1.338 164 S CA -0.285 57.930 58.200 0.025 0.000 1.045 164 S CB 1.140 64.353 63.200 0.021 0.000 0.873 164 S HN 0.548 nan 8.310 nan 0.000 0.516 165 K N 0.910 121.292 120.400 -0.030 0.000 2.354 165 K HA 0.208 4.530 4.320 0.003 0.000 0.194 165 K C -0.468 175.910 176.600 -0.370 0.000 1.045 165 K CA 0.702 56.898 56.287 -0.151 0.000 1.026 165 K CB 0.158 32.630 32.500 -0.046 0.000 0.866 165 K HN 0.580 nan 8.250 nan 0.000 0.530 166 Y N -0.862 119.335 120.300 -0.172 0.000 2.576 166 Y HA 0.424 4.975 4.550 0.002 0.000 0.346 166 Y C -0.410 175.363 175.900 -0.211 0.000 1.018 166 Y CA -1.367 56.655 58.100 -0.130 0.000 1.050 166 Y CB 1.362 39.838 38.460 0.026 0.000 1.280 166 Y HN -0.282 nan 8.280 nan 0.000 0.474 167 F N 0.919 121.045 119.950 0.294 0.000 2.480 167 F HA 0.667 5.196 4.527 0.003 0.000 0.329 167 F C -0.513 175.461 175.800 0.289 0.000 1.091 167 F CA -1.317 56.831 58.000 0.247 0.000 0.972 167 F CB 1.558 40.662 39.000 0.173 0.000 1.150 167 F HN -0.008 nan 8.300 nan 0.000 0.467 168 V N 4.736 124.963 119.914 0.522 0.000 2.409 168 V HA 0.421 4.542 4.120 0.003 0.000 0.291 168 V C -0.824 175.492 176.094 0.369 0.000 1.020 168 V CA -0.746 61.815 62.300 0.435 0.000 0.848 168 V CB 1.697 33.794 31.823 0.457 0.000 0.990 168 V HN 0.548 nan 8.190 nan 0.000 0.430 169 L N 4.688 126.034 121.223 0.205 0.000 2.309 169 L HA 0.643 4.984 4.340 0.003 0.000 0.282 169 L C -0.363 176.551 176.870 0.075 0.000 1.036 169 L CA 0.247 55.151 54.840 0.107 0.000 0.806 169 L CB 1.590 43.678 42.059 0.048 0.000 1.220 169 L HN 0.800 nan 8.230 nan 0.000 0.429 170 Q N 3.586 123.438 119.800 0.088 0.000 2.330 170 Q HA 0.660 5.002 4.340 0.003 0.000 0.269 170 Q C -1.947 174.028 176.000 -0.041 0.000 1.022 170 Q CA -0.740 55.115 55.803 0.086 0.000 0.796 170 Q CB 1.962 30.868 28.738 0.280 0.000 1.271 170 Q HN 0.627 nan 8.270 nan 0.000 0.450 171 V N 4.180 124.008 119.914 -0.143 0.000 2.407 171 V HA 0.256 4.377 4.120 0.003 0.000 0.291 171 V C -0.537 175.201 176.094 -0.594 0.000 1.018 171 V CA -0.718 61.341 62.300 -0.402 0.000 0.842 171 V CB 1.392 32.904 31.823 -0.519 0.000 0.996 171 V HN 0.773 nan 8.190 nan 0.000 0.426 172 H N 5.212 123.741 119.070 -0.901 0.000 2.594 172 H HA 0.420 4.978 4.556 0.003 0.000 0.304 172 H C -1.481 173.429 175.328 -0.697 0.000 1.068 172 H CA -0.523 54.886 56.048 -1.065 0.000 1.308 172 H CB 0.692 29.622 29.762 -1.386 0.000 1.409 172 H HN 0.592 nan 8.280 nan 0.000 0.460 173 Y N 3.472 123.408 120.300 -0.607 0.000 2.320 173 Y HA 0.219 4.771 4.550 0.003 0.000 0.334 173 Y C 1.126 176.695 175.900 -0.551 0.000 1.055 173 Y CA 0.188 58.032 58.100 -0.425 0.000 1.143 173 Y CB 1.835 40.145 38.460 -0.251 0.000 1.193 173 Y HN 0.804 nan 8.280 nan 0.000 0.477 174 G N 1.393 110.075 108.800 -0.196 0.000 2.620 174 G HA2 -0.113 3.849 3.960 0.003 0.000 0.200 174 G HA3 -0.113 3.849 3.960 0.003 0.000 0.200 174 G C -0.546 174.354 174.900 0.000 0.000 1.710 174 G CA -0.073 44.960 45.100 -0.111 0.000 0.919 174 G HN 0.616 nan 8.290 nan 0.000 0.455 175 D N 0.463 120.890 120.400 0.045 0.000 2.417 175 D HA 0.165 4.807 4.640 0.003 0.000 0.250 175 D C 1.194 177.546 176.300 0.087 0.000 1.166 175 D CA -0.227 53.809 54.000 0.060 0.000 0.881 175 D CB 0.419 41.255 40.800 0.059 0.000 1.164 175 D HN 0.317 nan 8.370 nan 0.000 0.467 176 I N 0.547 121.159 120.570 0.069 0.000 3.884 176 I HA 0.224 4.396 4.170 0.003 0.000 0.330 176 I C 0.887 177.091 176.117 0.145 0.000 1.451 176 I CA -0.500 60.855 61.300 0.093 0.000 1.165 176 I CB 0.313 38.287 38.000 -0.044 0.000 1.097 176 I HN 0.078 nan 8.210 nan 0.000 0.404 177 S N 1.612 117.382 115.700 0.117 0.000 2.461 177 S HA 0.095 4.567 4.470 0.003 0.000 0.228 177 S C 2.163 176.822 174.600 0.099 0.000 1.005 177 S CA 0.999 59.255 58.200 0.093 0.000 0.942 177 S CB 0.015 63.252 63.200 0.061 0.000 0.776 177 S HN 0.717 nan 8.310 nan 0.000 0.514 178 A N 0.212 123.100 122.820 0.113 0.000 2.248 178 A HA 0.121 4.442 4.320 0.003 0.000 0.210 178 A C 0.786 178.256 177.584 -0.190 0.000 1.174 178 A CA 0.678 52.715 52.037 0.001 0.000 0.750 178 A CB -0.579 18.405 19.000 -0.027 0.000 0.780 178 A HN 0.466 nan 8.150 nan 0.000 0.478 179 F N -0.574 119.309 119.950 -0.112 0.000 2.819 179 F HA 0.268 4.797 4.527 0.003 0.000 0.294 179 F C 1.687 177.422 175.800 -0.109 0.000 1.166 179 F CA -0.202 57.672 58.000 -0.210 0.000 1.374 179 F CB 0.204 39.066 39.000 -0.231 0.000 0.956 179 F HN 0.116 nan 8.300 nan 0.000 0.509 180 R N 0.088 120.617 120.500 0.048 0.000 2.210 180 R HA -0.047 4.294 4.340 0.003 0.000 0.203 180 R C 1.457 177.775 176.300 0.030 0.000 1.010 180 R CA 1.189 57.314 56.100 0.042 0.000 1.008 180 R CB -0.106 30.216 30.300 0.036 0.000 0.923 180 R HN 0.313 nan 8.270 nan 0.000 0.469 181 D N -0.708 119.707 120.400 0.026 0.000 2.271 181 D HA -0.136 4.506 4.640 0.003 0.000 0.206 181 D C 0.418 176.739 176.300 0.035 0.000 0.967 181 D CA 0.235 54.262 54.000 0.045 0.000 0.867 181 D CB -0.349 40.504 40.800 0.087 0.000 0.960 181 D HN 0.157 nan 8.370 nan 0.000 0.509 182 N N 0.442 119.127 118.700 -0.025 0.000 2.926 182 N HA -0.158 4.584 4.740 0.003 0.000 0.249 182 N C -0.562 174.926 175.510 -0.036 0.000 1.100 182 N CA 0.089 53.132 53.050 -0.013 0.000 0.777 182 N CB -1.374 37.133 38.487 0.033 0.000 1.112 182 N HN 0.609 nan 8.380 nan 0.000 0.552 183 H N 0.227 119.256 119.070 -0.068 0.000 2.679 183 H HA 0.274 4.831 4.556 0.003 0.000 0.369 183 H C 0.032 175.352 175.328 -0.014 0.000 1.178 183 H CA 0.103 56.103 56.048 -0.080 0.000 1.419 183 H CB 0.639 30.308 29.762 -0.156 0.000 1.458 183 H HN 0.116 nan 8.280 nan 0.000 0.605 184 K N 0.851 121.316 120.400 0.109 0.000 2.107 184 K HA 0.128 4.450 4.320 0.003 0.000 0.251 184 K C -0.517 176.175 176.600 0.153 0.000 1.012 184 K CA -0.417 55.935 56.287 0.108 0.000 0.920 184 K CB 0.528 33.054 32.500 0.043 0.000 1.033 184 K HN 0.608 nan 8.250 nan 0.000 0.478 185 D N -0.279 120.208 120.400 0.145 0.000 2.498 185 D HA 0.266 4.908 4.640 0.003 0.000 0.247 185 D C -0.929 175.422 176.300 0.085 0.000 1.070 185 D CA -0.557 53.535 54.000 0.154 0.000 0.842 185 D CB 1.179 42.143 40.800 0.273 0.000 1.361 185 D HN 0.414 nan 8.370 nan 0.000 0.484 186 c N 2.307 120.946 118.600 0.064 0.000 3.098 186 c HA 0.358 4.929 4.570 0.003 0.000 0.265 186 c C 0.318 174.414 174.090 0.010 0.000 1.572 186 c CA -0.318 56.025 56.329 0.023 0.000 1.788 186 c CB -1.288 41.222 42.510 0.000 0.000 2.982 186 c HN 0.546 nan 8.230 nan 0.000 0.532 187 S N 1.174 116.896 115.700 0.037 0.000 2.566 187 S HA 0.535 5.006 4.470 0.003 0.000 0.280 187 S C 0.678 175.240 174.600 -0.063 0.000 1.343 187 S CA 1.029 59.212 58.200 -0.030 0.000 1.036 187 S CB 0.750 63.939 63.200 -0.019 0.000 0.866 187 S HN 0.903 nan 8.310 nan 0.000 0.526 188 G N 0.228 108.955 108.800 -0.123 0.000 2.360 188 G HA2 0.395 4.356 3.960 0.003 0.000 0.276 188 G HA3 0.395 4.356 3.960 0.003 0.000 0.276 188 G C -1.909 172.910 174.900 -0.135 0.000 1.256 188 G CA -0.595 44.440 45.100 -0.109 0.000 0.890 188 G HN 0.733 nan 8.290 nan 0.000 0.486 189 V N 0.449 120.300 119.914 -0.105 0.000 2.588 189 V HA 0.695 4.817 4.120 0.003 0.000 0.304 189 V C 0.077 176.094 176.094 -0.129 0.000 1.042 189 V CA -0.538 61.684 62.300 -0.130 0.000 0.877 189 V CB 1.632 33.380 31.823 -0.125 0.000 0.996 189 V HN 0.973 nan 8.190 nan 0.000 0.425 190 S N 3.937 119.555 115.700 -0.138 0.000 2.410 190 S HA 0.597 5.068 4.470 0.003 0.000 0.304 190 S C -0.596 173.897 174.600 -0.179 0.000 1.095 190 S CA -0.410 57.710 58.200 -0.133 0.000 1.089 190 S CB 0.593 63.727 63.200 -0.110 0.000 0.968 190 S HN 0.503 nan 8.310 nan 0.000 0.480 191 V N 6.182 125.962 119.914 -0.224 0.000 2.435 191 V HA 0.361 4.482 4.120 0.003 0.000 0.290 191 V C 0.066 175.983 176.094 -0.295 0.000 1.030 191 V CA -0.838 61.251 62.300 -0.351 0.000 0.881 191 V CB 1.276 32.820 31.823 -0.465 0.000 0.983 191 V HN 0.938 nan 8.190 nan 0.000 0.445 192 H N 4.944 123.755 119.070 -0.431 0.000 2.552 192 H HA 0.692 5.249 4.556 0.003 0.000 0.311 192 H C -1.068 174.043 175.328 -0.363 0.000 1.071 192 H CA -0.699 55.138 56.048 -0.352 0.000 1.307 192 H CB 0.897 30.500 29.762 -0.264 0.000 1.416 192 H HN 0.522 nan 8.280 nan 0.000 0.464 193 L N 3.841 125.010 121.223 -0.090 0.000 2.341 193 L HA 0.467 4.809 4.340 0.003 0.000 0.267 193 L C -0.062 176.757 176.870 -0.086 0.000 1.009 193 L CA -0.632 54.079 54.840 -0.217 0.000 0.819 193 L CB 2.427 44.161 42.059 -0.542 0.000 1.323 193 L HN 0.565 nan 8.230 nan 0.000 0.425 194 T N -0.236 114.325 114.554 0.013 0.000 2.923 194 T HA 0.372 4.723 4.350 0.003 0.000 0.311 194 T C 0.441 175.269 174.700 0.213 0.000 1.183 194 T CA -0.554 61.603 62.100 0.096 0.000 1.020 194 T CB 1.529 70.415 68.868 0.030 0.000 1.165 194 T HN 0.623 nan 8.240 nan 0.000 0.482 195 R N 1.796 122.416 120.500 0.200 0.000 2.240 195 R HA 0.135 4.477 4.340 0.003 0.000 0.203 195 R C 0.549 176.986 176.300 0.229 0.000 1.011 195 R CA 0.247 56.482 56.100 0.225 0.000 1.007 195 R CB -0.022 30.377 30.300 0.165 0.000 0.911 195 R HN 0.404 nan 8.270 nan 0.000 0.468 196 V N 4.732 124.720 119.914 0.123 0.000 2.493 196 V HA 0.022 4.144 4.120 0.003 0.000 0.292 196 V C -2.080 173.914 176.094 -0.167 0.000 1.016 196 V CA -0.981 61.319 62.300 -0.001 0.000 1.097 196 V CB 0.534 32.326 31.823 -0.052 0.000 0.947 196 V HN 0.044 nan 8.190 nan 0.000 0.479 197 P HA 0.199 nan 4.420 nan 0.000 0.276 197 P C -0.630 176.230 177.300 -0.733 0.000 1.235 197 P CA -0.415 62.260 63.100 -0.709 0.000 0.772 197 P CB 0.480 32.053 31.700 -0.211 0.000 0.871 198 Q N 4.624 123.761 119.800 -1.105 0.000 2.293 198 Q HA 0.162 4.503 4.340 0.003 0.000 0.251 198 Q C -1.337 174.436 176.000 -0.379 0.000 0.930 198 Q CA -1.941 53.502 55.803 -0.599 0.000 0.893 198 Q CB 0.123 28.546 28.738 -0.526 0.000 1.215 198 Q HN 0.391 nan 8.270 nan 0.000 0.425 199 P HA -0.047 nan 4.420 nan 0.000 0.223 199 P C -0.130 177.075 177.300 -0.160 0.000 1.151 199 P CA 0.957 63.940 63.100 -0.195 0.000 0.787 199 P CB 0.581 32.174 31.700 -0.178 0.000 0.788 200 L N -0.078 121.035 121.223 -0.182 0.000 2.386 200 L HA 0.468 4.809 4.340 0.003 0.000 0.271 200 L C -0.062 176.767 176.870 -0.068 0.000 0.993 200 L CA -1.014 53.758 54.840 -0.114 0.000 0.819 200 L CB 2.522 44.417 42.059 -0.275 0.000 1.294 200 L HN -0.265 nan 8.230 nan 0.000 0.414 201 I N 2.308 122.920 120.570 0.070 0.000 2.378 201 I HA 0.446 4.618 4.170 0.003 0.000 0.291 201 I C 0.459 176.631 176.117 0.093 0.000 0.992 201 I CA -0.341 61.017 61.300 0.098 0.000 1.154 201 I CB 1.840 39.941 38.000 0.169 0.000 1.315 201 I HN 0.678 nan 8.210 nan 0.000 0.448 202 A N 4.995 127.736 122.820 -0.132 0.000 2.388 202 A HA 0.735 5.057 4.320 0.003 0.000 0.257 202 A C 0.432 177.789 177.584 -0.379 0.000 1.095 202 A CA 0.044 51.848 52.037 -0.388 0.000 0.791 202 A CB 0.554 18.840 19.000 -1.190 0.000 1.029 202 A HN 0.923 nan 8.150 nan 0.000 0.489 203 G N -0.410 108.057 108.800 -0.555 0.000 2.727 203 G HA2 0.583 4.545 3.960 0.003 0.000 0.289 203 G HA3 0.583 4.545 3.960 0.003 0.000 0.289 203 G C -1.395 173.050 174.900 -0.758 0.000 1.418 203 G CA -0.603 44.130 45.100 -0.611 0.000 0.818 203 G HN 0.749 nan 8.290 nan 0.000 0.486 204 M N 0.639 120.169 119.600 -0.116 0.000 2.151 204 M HA 0.515 4.997 4.480 0.003 0.000 0.290 204 M C -2.136 174.527 176.300 0.605 0.000 0.965 204 M CA -1.192 54.276 55.300 0.280 0.000 0.930 204 M CB 1.624 34.467 32.600 0.405 0.000 1.560 204 M HN 0.472 nan 8.290 nan 0.000 0.438 205 Y N 5.703 126.368 120.300 0.608 0.000 2.504 205 Y HA 0.598 5.150 4.550 0.003 0.000 0.339 205 Y C -1.508 174.587 175.900 0.325 0.000 0.974 205 Y CA -0.983 57.405 58.100 0.480 0.000 1.232 205 Y CB 0.721 39.426 38.460 0.409 0.000 1.108 205 Y HN 0.692 nan 8.280 nan 0.000 0.509 206 L N 7.127 128.474 121.223 0.206 0.000 2.265 206 L HA 0.496 4.838 4.340 0.003 0.000 0.288 206 L C -1.082 175.840 176.870 0.086 0.000 1.058 206 L CA -0.284 54.634 54.840 0.131 0.000 0.809 206 L CB 0.556 42.664 42.059 0.081 0.000 1.179 206 L HN 0.631 nan 8.230 nan 0.000 0.429 207 M N 7.882 127.557 119.600 0.125 0.000 2.180 207 M HA 0.564 5.045 4.480 0.003 0.000 0.350 207 M C -0.497 175.810 176.300 0.012 0.000 1.125 207 M CA -0.253 55.126 55.300 0.131 0.000 1.031 207 M CB 1.508 34.234 32.600 0.210 0.000 1.623 207 M HN 0.761 nan 8.290 nan 0.000 0.451 208 M N 0.703 120.320 119.600 0.027 0.000 2.365 208 M HA 0.549 5.031 4.480 0.003 0.000 0.287 208 M C -1.470 174.849 176.300 0.031 0.000 1.154 208 M CA -0.647 54.657 55.300 0.006 0.000 0.941 208 M CB 2.119 34.701 32.600 -0.029 0.000 1.704 208 M HN 0.352 nan 8.290 nan 0.000 0.479 209 S N 1.223 116.947 115.700 0.039 0.000 2.592 209 S HA 0.512 4.984 4.470 0.003 0.000 0.271 209 S C 0.840 175.448 174.600 0.014 0.000 1.326 209 S CA -0.360 57.860 58.200 0.034 0.000 1.024 209 S CB 1.400 64.632 63.200 0.054 0.000 0.921 209 S HN 0.737 nan 8.310 nan 0.000 0.527 210 V N -0.707 119.211 119.914 0.007 0.000 3.305 210 V HA 0.226 4.348 4.120 0.003 0.000 0.247 210 V C 0.822 176.914 176.094 -0.005 0.000 1.426 210 V CA 0.378 62.680 62.300 0.002 0.000 1.162 210 V CB -0.215 31.609 31.823 0.003 0.000 0.961 210 V HN 0.783 nan 8.190 nan 0.000 0.449 211 D N 0.630 121.023 120.400 -0.011 0.000 2.431 211 D HA 0.100 4.742 4.640 0.003 0.000 0.213 211 D C 0.580 176.865 176.300 -0.025 0.000 1.130 211 D CA 0.218 54.207 54.000 -0.018 0.000 0.834 211 D CB -0.351 40.438 40.800 -0.018 0.000 0.985 211 D HN 0.385 nan 8.370 nan 0.000 0.504 212 T N 0.258 114.791 114.554 -0.034 0.000 2.946 212 T HA 0.302 4.654 4.350 0.003 0.000 0.311 212 T C 0.089 174.751 174.700 -0.062 0.000 1.063 212 T CA -0.121 61.942 62.100 -0.061 0.000 1.139 212 T CB 1.735 70.533 68.868 -0.117 0.000 0.994 212 T HN -0.062 nan 8.240 nan 0.000 0.547 213 V N 4.250 124.128 119.914 -0.060 0.000 2.524 213 V HA 0.348 4.470 4.120 0.003 0.000 0.297 213 V C -0.227 175.832 176.094 -0.059 0.000 1.035 213 V CA -0.704 61.571 62.300 -0.041 0.000 0.867 213 V CB 1.517 33.329 31.823 -0.018 0.000 1.004 213 V HN 0.787 nan 8.190 nan 0.000 0.426 214 I N 7.752 128.270 120.570 -0.086 0.000 2.287 214 I HA 0.318 4.489 4.170 0.003 0.000 0.290 214 I C -2.280 173.817 176.117 -0.032 0.000 1.069 214 I CA -1.789 59.466 61.300 -0.075 0.000 1.237 214 I CB 1.461 39.377 38.000 -0.141 0.000 1.418 214 I HN 0.392 nan 8.210 nan 0.000 0.481 215 P HA 0.111 nan 4.420 nan 0.000 0.268 215 P C -2.398 174.902 177.300 0.000 0.000 1.205 215 P CA -1.113 61.985 63.100 -0.004 0.000 0.771 215 P CB -0.190 31.510 31.700 -0.000 0.000 0.858 216 P HA 0.016 nan 4.420 nan 0.000 0.271 216 P C 0.985 178.290 177.300 0.008 0.000 1.216 216 P CA 0.723 63.826 63.100 0.005 0.000 0.776 216 P CB 0.342 32.045 31.700 0.005 0.000 0.881 217 G N 1.639 110.446 108.800 0.011 0.000 2.353 217 G HA2 -0.333 3.629 3.960 0.003 0.000 0.258 217 G HA3 -0.333 3.629 3.960 0.003 0.000 0.258 217 G C 0.359 175.268 174.900 0.016 0.000 1.013 217 G CA 0.692 45.800 45.100 0.013 0.000 0.622 217 G HN 0.696 nan 8.290 nan 0.000 0.535 218 E N 0.847 121.056 120.200 0.016 0.000 2.568 218 E HA 0.315 4.666 4.350 0.003 0.000 0.262 218 E C 1.502 178.117 176.600 0.026 0.000 0.961 218 E CA 0.861 57.272 56.400 0.019 0.000 0.945 218 E CB 0.381 30.092 29.700 0.019 0.000 0.924 218 E HN 0.441 nan 8.360 nan 0.000 0.467 219 K N 1.839 122.253 120.400 0.023 0.000 2.021 219 K HA 0.089 4.410 4.320 0.003 0.000 0.205 219 K C -0.342 176.278 176.600 0.033 0.000 1.047 219 K CA 0.890 57.191 56.287 0.024 0.000 0.943 219 K CB 0.488 32.997 32.500 0.015 0.000 0.725 219 K HN 0.304 nan 8.250 nan 0.000 0.439 220 V N 1.627 121.561 119.914 0.033 0.000 2.482 220 V HA 0.259 4.380 4.120 0.003 0.000 0.295 220 V C -1.167 174.959 176.094 0.053 0.000 1.026 220 V CA -0.872 61.453 62.300 0.041 0.000 0.856 220 V CB 1.893 33.728 31.823 0.020 0.000 1.001 220 V HN -0.190 nan 8.190 nan 0.000 0.424 221 V N 4.845 124.817 119.914 0.096 0.000 2.407 221 V HA 0.404 4.526 4.120 0.003 0.000 0.291 221 V C 0.065 176.256 176.094 0.162 0.000 1.018 221 V CA -0.730 61.636 62.300 0.109 0.000 0.842 221 V CB 1.692 33.579 31.823 0.107 0.000 0.996 221 V HN 0.898 nan 8.190 nan 0.000 0.426 222 N N 2.611 121.363 118.700 0.088 0.000 2.499 222 N HA 0.649 5.390 4.740 0.003 0.000 0.281 222 N C -0.262 175.299 175.510 0.084 0.000 1.098 222 N CA -0.324 52.763 53.050 0.061 0.000 0.979 222 N CB 1.509 39.993 38.487 -0.004 0.000 1.121 222 N HN 0.815 nan 8.380 nan 0.000 0.466 223 A N 2.168 125.054 122.820 0.110 0.000 2.285 223 A HA 0.306 4.628 4.320 0.003 0.000 0.310 223 A C -1.160 176.405 177.584 -0.031 0.000 1.266 223 A CA -0.831 51.263 52.037 0.094 0.000 0.832 223 A CB 0.503 19.684 19.000 0.301 0.000 1.163 223 A HN 0.557 nan 8.150 nan 0.000 0.499 224 D N 1.615 121.900 120.400 -0.192 0.000 2.163 224 D HA 0.656 5.298 4.640 0.003 0.000 0.248 224 D C -0.407 175.775 176.300 -0.196 0.000 1.035 224 D CA 0.282 54.015 54.000 -0.445 0.000 0.872 224 D CB 1.765 41.838 40.800 -1.212 0.000 1.183 224 D HN 0.438 nan 8.370 nan 0.000 0.445 225 I N 0.694 121.275 120.570 0.019 0.000 2.569 225 I HA 0.330 4.502 4.170 0.003 0.000 0.290 225 I C -0.650 175.659 176.117 0.320 0.000 1.088 225 I CA -0.673 60.712 61.300 0.141 0.000 1.047 225 I CB 2.059 40.145 38.000 0.144 0.000 1.237 225 I HN 0.280 nan 8.210 nan 0.000 0.421 226 S N 4.003 119.862 115.700 0.264 0.000 2.603 226 S HA 0.729 5.200 4.470 0.003 0.000 0.274 226 S C -1.194 173.501 174.600 0.159 0.000 1.168 226 S CA -0.650 57.709 58.200 0.264 0.000 0.963 226 S CB 1.462 64.894 63.200 0.387 0.000 1.078 226 S HN 0.636 nan 8.310 nan 0.000 0.477 227 c N 2.341 121.019 118.600 0.131 0.000 2.626 227 c HA 0.607 5.179 4.570 0.003 0.000 0.310 227 c C -0.199 173.923 174.090 0.053 0.000 1.191 227 c CA -0.530 55.865 56.329 0.110 0.000 1.517 227 c CB 1.851 44.481 42.510 0.201 0.000 2.102 227 c HN 1.015 nan 8.230 nan 0.000 0.479 228 Q N 1.304 121.109 119.800 0.010 0.000 2.267 228 Q HA 0.284 4.626 4.340 0.003 0.000 0.255 228 Q C -1.408 174.560 176.000 -0.053 0.000 0.923 228 Q CA -0.176 55.602 55.803 -0.042 0.000 0.925 228 Q CB 0.728 29.418 28.738 -0.080 0.000 1.195 228 Q HN 0.773 nan 8.270 nan 0.000 0.417 229 Y N 3.934 124.116 120.300 -0.197 0.000 2.365 229 Y HA 0.154 4.706 4.550 0.003 0.000 0.340 229 Y C 0.004 175.643 175.900 -0.435 0.000 1.016 229 Y CA 0.429 58.401 58.100 -0.213 0.000 1.196 229 Y CB 0.717 39.053 38.460 -0.206 0.000 1.167 229 Y HN 0.606 nan 8.280 nan 0.000 0.509 230 K N 6.080 125.967 120.400 -0.854 0.000 2.506 230 K HA 0.207 4.529 4.320 0.003 0.000 0.204 230 K C -0.599 175.576 176.600 -0.708 0.000 1.045 230 K CA -0.088 55.512 56.287 -1.145 0.000 1.074 230 K CB 0.413 32.423 32.500 -0.817 0.000 0.842 230 K HN 0.639 nan 8.250 nan 0.000 0.514 231 M N -0.358 118.792 119.600 -0.749 0.000 2.823 231 M HA 0.287 4.769 4.480 0.003 0.000 0.282 231 M C 0.271 176.628 176.300 0.096 0.000 1.177 231 M CA -0.889 54.259 55.300 -0.253 0.000 0.871 231 M CB -0.148 32.280 32.600 -0.287 0.000 1.595 231 M HN -0.118 nan 8.290 nan 0.000 0.524 232 Y N 1.454 121.817 120.300 0.105 0.000 2.550 232 Y HA 0.065 4.617 4.550 0.002 0.000 0.343 232 Y C -1.454 174.568 175.900 0.203 0.000 1.245 232 Y CA -0.615 57.537 58.100 0.086 0.000 1.462 232 Y CB -0.518 37.918 38.460 -0.040 0.000 1.340 232 Y HN 0.319 nan 8.280 nan 0.000 0.604 233 P HA -0.112 nan 4.420 nan 0.000 0.264 233 P C -0.701 176.634 177.300 0.057 0.000 1.179 233 P CA 0.590 63.742 63.100 0.087 0.000 0.763 233 P CB 0.270 32.003 31.700 0.055 0.000 0.806 234 M N 1.682 121.162 119.600 -0.200 0.000 2.724 234 M HA 0.564 5.046 4.480 0.003 0.000 0.310 234 M C -0.932 175.126 176.300 -0.404 0.000 1.217 234 M CA -0.689 54.482 55.300 -0.214 0.000 0.894 234 M CB 2.029 34.378 32.600 -0.419 0.000 1.719 234 M HN 0.163 nan 8.290 nan 0.000 0.479 235 H N 0.528 119.410 119.070 -0.314 0.000 2.762 235 H HA 0.500 5.057 4.556 0.003 0.000 0.310 235 H C -1.079 174.176 175.328 -0.121 0.000 1.004 235 H CA -0.466 55.362 56.048 -0.368 0.000 1.267 235 H CB 1.505 30.774 29.762 -0.821 0.000 1.437 235 H HN 0.523 nan 8.280 nan 0.000 0.498 236 V N 5.525 125.478 119.914 0.064 0.000 2.479 236 V HA -0.055 4.067 4.120 0.003 0.000 0.281 236 V C 0.611 176.847 176.094 0.238 0.000 1.031 236 V CA 0.401 62.785 62.300 0.140 0.000 1.038 236 V CB -0.662 31.195 31.823 0.057 0.000 0.981 236 V HN 0.819 nan 8.190 nan 0.000 0.478 237 F N 2.305 122.379 119.950 0.207 0.000 2.706 237 F HA 0.865 5.394 4.527 0.003 0.000 0.313 237 F C 0.452 176.395 175.800 0.237 0.000 1.096 237 F CA -0.023 58.109 58.000 0.221 0.000 1.219 237 F CB 0.209 39.366 39.000 0.262 0.000 1.051 237 F HN 0.482 nan 8.300 nan 0.000 0.568 238 A N 0.618 123.384 122.820 -0.089 0.000 2.608 238 A HA 0.675 4.997 4.320 0.003 0.000 0.292 238 A C -2.102 175.694 177.584 0.353 0.000 1.066 238 A CA -0.602 51.513 52.037 0.131 0.000 0.676 238 A CB 0.872 19.863 19.000 -0.014 0.000 1.277 238 A HN 0.574 nan 8.150 nan 0.000 0.413 239 Y N -0.590 119.883 120.300 0.288 0.000 2.534 239 Y HA 0.873 5.425 4.550 0.003 0.000 0.345 239 Y C -0.758 175.180 175.900 0.063 0.000 1.031 239 Y CA -1.063 57.184 58.100 0.244 0.000 1.022 239 Y CB 1.412 39.953 38.460 0.134 0.000 1.292 239 Y HN 0.883 nan 8.280 nan 0.000 0.459 240 R N 2.952 123.302 120.500 -0.250 0.000 2.621 240 R HA 0.750 5.092 4.340 0.003 0.000 0.292 240 R C -1.628 174.683 176.300 0.017 0.000 0.969 240 R CA -0.968 54.828 56.100 -0.507 0.000 0.887 240 R CB 2.235 31.724 30.300 -1.350 0.000 1.180 240 R HN 0.979 nan 8.270 nan 0.000 0.450 241 V N 0.953 120.907 119.914 0.065 0.000 2.532 241 V HA 0.581 4.703 4.120 0.003 0.000 0.295 241 V C -1.132 175.078 176.094 0.193 0.000 1.041 241 V CA -0.583 61.812 62.300 0.158 0.000 0.926 241 V CB 1.436 33.342 31.823 0.138 0.000 0.992 241 V HN 0.927 nan 8.190 nan 0.000 0.457 242 H N 1.711 120.844 119.070 0.104 0.000 2.667 242 H HA 0.801 5.358 4.556 0.003 0.000 0.353 242 H C -0.644 174.715 175.328 0.052 0.000 1.072 242 H CA 0.193 56.299 56.048 0.097 0.000 1.214 242 H CB 2.178 32.059 29.762 0.199 0.000 1.600 242 H HN 1.034 nan 8.280 nan 0.000 0.527 243 T N 3.047 117.255 114.554 -0.576 0.000 2.868 243 T HA 0.267 4.619 4.350 0.003 0.000 0.306 243 T C -0.542 173.912 174.700 -0.410 0.000 1.224 243 T CA -0.721 61.168 62.100 -0.351 0.000 1.012 243 T CB 1.163 69.972 68.868 -0.098 0.000 1.221 243 T HN 0.713 nan 8.240 nan 0.000 0.499 244 H N -0.283 118.684 119.070 -0.173 0.000 2.689 244 H HA 0.325 4.883 4.556 0.003 0.000 0.240 244 H C 0.840 176.172 175.328 0.006 0.000 1.561 244 H CA -0.528 55.425 56.048 -0.158 0.000 1.600 244 H CB 0.391 30.057 29.762 -0.161 0.000 1.620 244 H HN 0.701 nan 8.280 nan 0.000 0.865 245 H N -0.330 118.835 119.070 0.157 0.000 2.563 245 H HA 0.002 4.559 4.556 0.003 0.000 0.272 245 H C 1.124 176.510 175.328 0.097 0.000 1.005 245 H CA 0.162 56.265 56.048 0.092 0.000 1.171 245 H CB 0.158 29.956 29.762 0.060 0.000 1.351 245 H HN 0.236 nan 8.280 nan 0.000 0.602 246 L N -0.454 120.922 121.223 0.256 0.000 2.616 246 L HA 0.207 4.549 4.340 0.003 0.000 0.229 246 L C 1.387 178.429 176.870 0.288 0.000 1.110 246 L CA -0.424 54.563 54.840 0.246 0.000 0.884 246 L CB 0.530 42.725 42.059 0.227 0.000 1.115 246 L HN 0.118 nan 8.230 nan 0.000 0.481 247 G N -0.185 108.746 108.800 0.218 0.000 2.432 247 G HA2 0.197 4.159 3.960 0.003 0.000 0.257 247 G HA3 0.197 4.159 3.960 0.003 0.000 0.257 247 G C 0.526 175.378 174.900 -0.080 0.000 1.238 247 G CA -0.223 44.829 45.100 -0.079 0.000 0.838 247 G HN -0.077 nan 8.290 nan 0.000 0.547 248 K N 0.228 120.533 120.400 -0.159 0.000 2.306 248 K HA 0.253 4.575 4.320 0.003 0.000 0.200 248 K C 0.221 176.762 176.600 -0.097 0.000 1.083 248 K CA 0.257 56.491 56.287 -0.088 0.000 0.959 248 K CB 0.814 33.275 32.500 -0.065 0.000 0.994 248 K HN 0.360 nan 8.250 nan 0.000 0.492 249 V N 0.647 120.472 119.914 -0.148 0.000 3.077 249 V HA 0.453 4.575 4.120 0.003 0.000 0.299 249 V C -1.941 174.066 176.094 -0.144 0.000 1.276 249 V CA -0.769 61.464 62.300 -0.112 0.000 0.993 249 V CB 2.421 34.200 31.823 -0.073 0.000 1.076 249 V HN -0.166 nan 8.190 nan 0.000 0.434 250 V N 4.480 124.341 119.914 -0.088 0.000 2.686 250 V HA 0.886 5.008 4.120 0.003 0.000 0.306 250 V C -0.606 175.467 176.094 -0.035 0.000 1.065 250 V CA -0.205 62.056 62.300 -0.065 0.000 0.894 250 V CB 2.278 34.073 31.823 -0.047 0.000 1.004 250 V HN 1.125 nan 8.190 nan 0.000 0.424 251 S N 1.963 117.649 115.700 -0.022 0.000 2.543 251 S HA 0.857 5.329 4.470 0.003 0.000 0.271 251 S C -0.341 174.212 174.600 -0.077 0.000 1.148 251 S CA -0.550 57.582 58.200 -0.114 0.000 0.914 251 S CB 1.947 65.084 63.200 -0.104 0.000 1.096 251 S HN 1.199 nan 8.310 nan 0.000 0.471 252 G N 0.919 109.565 108.800 -0.257 0.000 2.482 252 G HA2 0.721 4.682 3.960 0.003 0.000 0.317 252 G HA3 0.721 4.682 3.960 0.003 0.000 0.317 252 G C -1.782 172.913 174.900 -0.341 0.000 1.241 252 G CA -0.703 44.324 45.100 -0.122 0.000 0.967 252 G HN 0.529 nan 8.290 nan 0.000 0.482 253 Y N -0.418 119.906 120.300 0.041 0.000 2.605 253 Y HA 0.621 5.172 4.550 0.003 0.000 0.343 253 Y C 0.365 176.205 175.900 -0.101 0.000 1.036 253 Y CA -1.060 57.056 58.100 0.027 0.000 1.065 253 Y CB 2.221 40.825 38.460 0.240 0.000 1.288 253 Y HN 0.490 nan 8.280 nan 0.000 0.481 254 R N 1.226 121.752 120.500 0.044 0.000 2.294 254 R HA 0.699 5.041 4.340 0.003 0.000 0.319 254 R C -1.952 174.220 176.300 -0.213 0.000 0.984 254 R CA -0.542 55.483 56.100 -0.124 0.000 0.861 254 R CB 0.989 31.203 30.300 -0.143 0.000 1.104 254 R HN 0.564 nan 8.270 nan 0.000 0.451 255 V N 5.781 125.473 119.914 -0.369 0.000 2.334 255 V HA 0.424 4.546 4.120 0.003 0.000 0.281 255 V C -0.089 175.811 176.094 -0.323 0.000 1.016 255 V CA -0.629 61.366 62.300 -0.509 0.000 0.832 255 V CB 1.190 32.491 31.823 -0.871 0.000 0.999 255 V HN 0.690 nan 8.190 nan 0.000 0.439 256 R N 4.576 124.930 120.500 -0.244 0.000 2.476 256 R HA 0.379 4.721 4.340 0.003 0.000 0.305 256 R C -0.113 176.105 176.300 -0.136 0.000 0.965 256 R CA -0.492 55.510 56.100 -0.164 0.000 0.867 256 R CB 0.694 30.919 30.300 -0.127 0.000 1.176 256 R HN 0.777 nan 8.270 nan 0.000 0.447 257 N N 3.091 121.721 118.700 -0.115 0.000 2.725 257 N HA -0.198 4.544 4.740 0.003 0.000 0.251 257 N C 0.325 175.775 175.510 -0.101 0.000 1.031 257 N CA 1.551 54.548 53.050 -0.089 0.000 0.720 257 N CB -1.028 37.424 38.487 -0.060 0.000 0.930 257 N HN 1.110 nan 8.380 nan 0.000 0.543 258 G N -0.371 108.336 108.800 -0.156 0.000 2.225 258 G HA2 -0.345 3.617 3.960 0.003 0.000 0.267 258 G HA3 -0.345 3.617 3.960 0.003 0.000 0.267 258 G C -0.183 174.637 174.900 -0.134 0.000 1.024 258 G CA 0.925 45.926 45.100 -0.165 0.000 0.784 258 G HN 0.771 nan 8.290 nan 0.000 0.507 259 Q N -0.922 118.772 119.800 -0.177 0.000 2.321 259 Q HA 0.550 4.892 4.340 0.003 0.000 0.270 259 Q C -0.828 175.105 176.000 -0.111 0.000 1.032 259 Q CA -1.263 54.507 55.803 -0.056 0.000 0.784 259 Q CB 1.029 29.756 28.738 -0.018 0.000 1.264 259 Q HN 0.274 nan 8.270 nan 0.000 0.448 260 W N 3.168 124.389 121.300 -0.132 0.000 2.433 260 W HA 0.304 4.966 4.660 0.003 0.000 0.331 260 W C -0.230 176.302 176.519 0.021 0.000 1.110 260 W CA -0.353 56.913 57.345 -0.131 0.000 1.450 260 W CB 0.943 30.162 29.460 -0.401 0.000 1.348 260 W HN 0.364 nan 8.180 nan 0.000 0.415 261 T N 4.827 119.501 114.554 0.199 0.000 2.780 261 T HA 0.236 4.588 4.350 0.003 0.000 0.294 261 T C -0.297 174.548 174.700 0.242 0.000 0.949 261 T CA -0.597 61.601 62.100 0.163 0.000 1.074 261 T CB 0.668 69.557 68.868 0.036 0.000 0.910 261 T HN 0.199 nan 8.240 nan 0.000 0.501 262 L N 5.067 126.400 121.223 0.184 0.000 2.410 262 L HA 0.331 4.673 4.340 0.003 0.000 0.273 262 L C 0.694 177.462 176.870 -0.169 0.000 1.144 262 L CA 0.345 55.129 54.840 -0.092 0.000 0.863 262 L CB -0.119 41.870 42.059 -0.117 0.000 1.140 262 L HN 0.697 nan 8.230 nan 0.000 0.463 263 I N 3.447 123.837 120.570 -0.300 0.000 2.368 263 I HA 0.279 4.450 4.170 0.003 0.000 0.238 263 I C 1.120 176.968 176.117 -0.448 0.000 1.076 263 I CA 0.760 61.907 61.300 -0.256 0.000 1.397 263 I CB -0.271 37.610 38.000 -0.198 0.000 1.141 263 I HN 0.749 nan 8.210 nan 0.000 0.430 264 G N 0.399 108.781 108.800 -0.698 0.000 2.718 264 G HA2 0.673 4.635 3.960 0.003 0.000 0.295 264 G HA3 0.673 4.635 3.960 0.003 0.000 0.295 264 G C -1.507 172.929 174.900 -0.774 0.000 1.421 264 G CA -0.472 43.879 45.100 -1.248 0.000 0.902 264 G HN 0.061 nan 8.290 nan 0.000 0.501 265 R N 0.542 120.725 120.500 -0.528 0.000 2.522 265 R HA 0.620 4.962 4.340 0.003 0.000 0.283 265 R C -1.618 174.653 176.300 -0.049 0.000 1.074 265 R CA -0.628 55.340 56.100 -0.221 0.000 0.925 265 R CB 2.077 32.262 30.300 -0.193 0.000 1.205 265 R HN 0.558 nan 8.270 nan 0.000 0.436 266 Q N 2.117 121.923 119.800 0.011 0.000 2.435 266 Q HA 0.304 4.646 4.340 0.003 0.000 0.282 266 Q C -1.801 174.191 176.000 -0.013 0.000 1.020 266 Q CA -0.817 54.999 55.803 0.022 0.000 0.820 266 Q CB 1.792 30.612 28.738 0.136 0.000 1.436 266 Q HN 0.562 nan 8.270 nan 0.000 0.395 267 N N 3.268 121.948 118.700 -0.034 0.000 2.411 267 N HA 0.266 5.008 4.740 0.003 0.000 0.259 267 N C -1.930 173.580 175.510 -0.001 0.000 1.103 267 N CA -1.744 51.290 53.050 -0.026 0.000 0.954 267 N CB 1.165 39.636 38.487 -0.026 0.000 1.085 267 N HN 0.408 nan 8.380 nan 0.000 0.485 268 P HA -0.090 nan 4.420 nan 0.000 0.230 268 P C 0.431 177.758 177.300 0.045 0.000 1.158 268 P CA 0.933 64.041 63.100 0.012 0.000 0.769 268 P CB 0.504 32.184 31.700 -0.033 0.000 0.807 269 Q N -0.818 119.011 119.800 0.049 0.000 2.311 269 Q HA 0.035 4.377 4.340 0.003 0.000 0.203 269 Q C 0.807 176.860 176.000 0.088 0.000 0.954 269 Q CA 0.278 56.130 55.803 0.083 0.000 0.885 269 Q CB -0.577 28.202 28.738 0.068 0.000 0.963 269 Q HN 0.277 nan 8.270 nan 0.000 0.471 270 L N 3.582 124.844 121.223 0.066 0.000 2.416 270 L HA 0.143 4.485 4.340 0.003 0.000 0.272 270 L C -1.994 174.946 176.870 0.116 0.000 1.161 270 L CA -1.864 53.023 54.840 0.078 0.000 0.845 270 L CB -0.135 41.950 42.059 0.043 0.000 1.119 270 L HN -0.037 nan 8.230 nan 0.000 0.464 271 P HA -0.122 nan 4.420 nan 0.000 0.257 271 P C -0.854 176.464 177.300 0.031 0.000 1.153 271 P CA 0.366 63.522 63.100 0.094 0.000 0.762 271 P CB 0.062 31.774 31.700 0.020 0.000 0.743 272 Q N 1.699 121.477 119.800 -0.035 0.000 3.254 272 Q HA 0.337 4.679 4.340 0.003 0.000 0.315 272 Q C 0.766 176.572 176.000 -0.323 0.000 1.405 272 Q CA -0.442 55.292 55.803 -0.116 0.000 0.966 272 Q CB 0.030 28.721 28.738 -0.079 0.000 1.706 272 Q HN 0.497 nan 8.270 nan 0.000 0.525 273 A N 0.457 122.992 122.820 -0.475 0.000 2.310 273 A HA 0.332 4.654 4.320 0.003 0.000 0.260 273 A C -0.519 176.625 177.584 -0.734 0.000 1.112 273 A CA -0.331 51.306 52.037 -0.666 0.000 0.804 273 A CB 0.342 18.808 19.000 -0.890 0.000 1.081 273 A HN 0.467 nan 8.150 nan 0.000 0.499 274 F N 0.524 120.136 119.950 -0.562 0.000 2.413 274 F HA 0.380 4.908 4.527 0.003 0.000 0.359 274 F C -0.378 175.126 175.800 -0.494 0.000 1.122 274 F CA 0.760 58.502 58.000 -0.430 0.000 1.160 274 F CB 0.274 39.109 39.000 -0.275 0.000 1.146 274 F HN 0.369 nan 8.300 nan 0.000 0.514 275 Y N 4.839 124.949 120.300 -0.316 0.000 2.335 275 Y HA 0.388 4.939 4.550 0.003 0.000 0.323 275 Y C -2.002 173.868 175.900 -0.050 0.000 1.224 275 Y CA -2.600 55.343 58.100 -0.261 0.000 1.241 275 Y CB 0.565 38.742 38.460 -0.471 0.000 1.235 275 Y HN 0.364 nan 8.280 nan 0.000 0.492 276 P HA 0.171 nan 4.420 nan 0.000 0.286 276 P C -0.936 176.567 177.300 0.338 0.000 1.261 276 P CA -0.462 62.808 63.100 0.283 0.000 0.821 276 P CB 1.380 33.215 31.700 0.225 0.000 1.013 277 V N 4.388 124.495 119.914 0.321 0.000 2.521 277 V HA -0.043 4.079 4.120 0.003 0.000 0.286 277 V C 2.197 178.378 176.094 0.145 0.000 1.034 277 V CA 0.155 62.599 62.300 0.240 0.000 1.045 277 V CB -0.003 31.944 31.823 0.207 0.000 0.974 277 V HN 0.730 nan 8.190 nan 0.000 0.480 278 E N 5.364 125.608 120.200 0.073 0.000 2.035 278 E HA -0.240 4.111 4.350 0.003 0.000 0.204 278 E C 0.165 176.606 176.600 -0.265 0.000 1.025 278 E CA 1.787 58.123 56.400 -0.107 0.000 0.835 278 E CB -0.322 29.314 29.700 -0.106 0.000 0.764 278 E HN 0.833 nan 8.360 nan 0.000 0.457 279 H N 1.537 120.655 119.070 0.081 0.000 2.587 279 H HA 0.486 5.044 4.556 0.003 0.000 0.325 279 H C -2.312 173.074 175.328 0.097 0.000 1.012 279 H CA -2.391 53.706 56.048 0.082 0.000 1.213 279 H CB 1.293 31.090 29.762 0.058 0.000 1.431 279 H HN 0.125 nan 8.280 nan 0.000 0.492 280 P HA 0.006 nan 4.420 nan 0.000 0.265 280 P C -0.595 176.813 177.300 0.179 0.000 1.193 280 P CA -0.167 63.066 63.100 0.222 0.000 0.765 280 P CB 0.773 32.633 31.700 0.265 0.000 0.823 281 V N 3.745 123.727 119.914 0.113 0.000 2.378 281 V HA 0.201 4.323 4.120 0.003 0.000 0.288 281 V C 0.061 176.067 176.094 -0.146 0.000 1.016 281 V CA -0.773 61.526 62.300 -0.000 0.000 0.840 281 V CB 1.397 33.201 31.823 -0.032 0.000 0.994 281 V HN 0.608 nan 8.190 nan 0.000 0.431 282 D N 4.730 124.988 120.400 -0.237 0.000 2.345 282 D HA 0.347 4.988 4.640 0.003 0.000 0.247 282 D C -0.468 175.596 176.300 -0.392 0.000 1.108 282 D CA -0.202 53.501 54.000 -0.495 0.000 0.894 282 D CB 2.051 42.581 40.800 -0.450 0.000 1.203 282 D HN 0.193 nan 8.370 nan 0.000 0.430 283 V N 1.965 121.573 119.914 -0.511 0.000 2.531 283 V HA 0.473 4.595 4.120 0.003 0.000 0.301 283 V C -0.085 175.631 176.094 -0.631 0.000 1.034 283 V CA -0.509 61.429 62.300 -0.603 0.000 0.865 283 V CB 1.952 33.274 31.823 -0.836 0.000 0.995 283 V HN 0.792 nan 8.190 nan 0.000 0.424 284 T N 3.610 117.956 114.554 -0.346 0.000 2.906 284 T HA 0.480 4.832 4.350 0.003 0.000 0.295 284 T C -0.489 174.307 174.700 0.160 0.000 1.061 284 T CA -0.526 61.543 62.100 -0.053 0.000 1.000 284 T CB 1.502 70.346 68.868 -0.041 0.000 1.103 284 T HN 0.369 nan 8.240 nan 0.000 0.486 285 F N 2.602 122.623 119.950 0.118 0.000 2.460 285 F HA 0.257 4.786 4.527 0.002 0.000 0.413 285 F C 1.461 177.263 175.800 0.003 0.000 0.967 285 F CA 2.119 60.150 58.000 0.051 0.000 1.122 285 F CB -0.556 38.403 39.000 -0.069 0.000 0.927 285 F HN 0.918 nan 8.300 nan 0.000 0.527 286 G N 3.273 112.106 108.800 0.055 0.000 2.491 286 G HA2 -0.236 3.725 3.960 0.003 0.000 0.203 286 G HA3 -0.236 3.725 3.960 0.003 0.000 0.203 286 G C 0.024 174.904 174.900 -0.033 0.000 1.052 286 G CA -0.196 44.935 45.100 0.050 0.000 0.675 286 G HN 0.568 nan 8.290 nan 0.000 0.504 287 D N 0.967 121.340 120.400 -0.045 0.000 2.443 287 D HA 0.449 5.091 4.640 0.003 0.000 0.234 287 D C 0.562 176.794 176.300 -0.114 0.000 1.172 287 D CA 0.620 54.552 54.000 -0.113 0.000 0.878 287 D CB 0.855 41.551 40.800 -0.174 0.000 1.204 287 D HN 0.422 nan 8.370 nan 0.000 0.453 288 I N 1.431 121.896 120.570 -0.175 0.000 2.433 288 I HA 0.235 4.407 4.170 0.003 0.000 0.292 288 I C -0.346 175.646 176.117 -0.209 0.000 1.001 288 I CA -0.720 60.478 61.300 -0.169 0.000 1.119 288 I CB 1.425 39.304 38.000 -0.202 0.000 1.289 288 I HN 0.011 nan 8.210 nan 0.000 0.438 289 L N 5.916 127.053 121.223 -0.143 0.000 2.307 289 L HA 0.802 5.144 4.340 0.003 0.000 0.282 289 L C -0.070 176.780 176.870 -0.033 0.000 1.051 289 L CA -0.301 54.456 54.840 -0.139 0.000 0.804 289 L CB 1.497 43.424 42.059 -0.219 0.000 1.197 289 L HN 0.682 nan 8.230 nan 0.000 0.431 290 A N 2.846 125.674 122.820 0.013 0.000 2.398 290 A HA 0.918 5.240 4.320 0.003 0.000 0.301 290 A C -1.031 176.773 177.584 0.367 0.000 1.041 290 A CA -0.398 51.740 52.037 0.169 0.000 0.711 290 A CB 1.706 20.586 19.000 -0.200 0.000 1.240 290 A HN 0.730 nan 8.150 nan 0.000 0.420 291 A N 1.936 125.044 122.820 0.481 0.000 2.414 291 A HA 0.894 5.215 4.320 0.003 0.000 0.306 291 A C -0.414 177.423 177.584 0.420 0.000 1.054 291 A CA -0.658 51.604 52.037 0.376 0.000 0.724 291 A CB 1.340 20.472 19.000 0.219 0.000 1.267 291 A HN 1.085 nan 8.150 nan 0.000 0.418 292 R N 1.655 122.344 120.500 0.315 0.000 2.532 292 R HA 0.578 4.920 4.340 0.003 0.000 0.297 292 R C -1.578 174.744 176.300 0.037 0.000 0.984 292 R CA -0.319 55.886 56.100 0.176 0.000 0.884 292 R CB 1.159 31.590 30.300 0.217 0.000 1.182 292 R HN 0.764 nan 8.270 nan 0.000 0.442 293 c N 3.752 122.321 118.600 -0.052 0.000 2.388 293 c HA 0.513 5.084 4.570 0.003 0.000 0.362 293 c C 0.046 173.890 174.090 -0.409 0.000 1.266 293 c CA -0.665 55.488 56.329 -0.294 0.000 2.028 293 c CB 1.010 43.257 42.510 -0.438 0.000 2.440 293 c HN 0.511 nan 8.230 nan 0.000 0.547 294 V N 3.690 123.311 119.914 -0.487 0.000 2.398 294 V HA 0.520 4.642 4.120 0.003 0.000 0.286 294 V C -0.438 175.356 176.094 -0.500 0.000 1.026 294 V CA -0.084 62.011 62.300 -0.341 0.000 0.868 294 V CB 0.717 32.447 31.823 -0.155 0.000 0.982 294 V HN 0.691 nan 8.190 nan 0.000 0.443 295 F N 1.567 121.511 119.950 -0.011 0.000 2.575 295 F HA 0.755 5.283 4.527 0.003 0.000 0.330 295 F C 0.599 176.396 175.800 -0.006 0.000 1.056 295 F CA -0.600 57.394 58.000 -0.011 0.000 0.964 295 F CB 2.262 41.252 39.000 -0.018 0.000 1.258 295 F HN 0.337 nan 8.300 nan 0.000 0.484 296 T N -0.287 114.399 114.554 0.220 0.000 2.893 296 T HA 0.460 4.812 4.350 0.003 0.000 0.291 296 T C 0.636 175.395 174.700 0.099 0.000 1.028 296 T CA -0.573 61.598 62.100 0.119 0.000 0.995 296 T CB 1.738 70.651 68.868 0.076 0.000 1.051 296 T HN 0.813 nan 8.240 nan 0.000 0.470 297 G N 0.532 109.368 108.800 0.061 0.000 3.088 297 G HA2 0.147 4.109 3.960 0.003 0.000 0.217 297 G HA3 0.147 4.109 3.960 0.003 0.000 0.217 297 G C 0.243 175.161 174.900 0.030 0.000 1.159 297 G CA -0.206 44.915 45.100 0.036 0.000 0.760 297 G HN 0.660 nan 8.290 nan 0.000 0.550 298 E N -0.029 120.191 120.200 0.034 0.000 2.384 298 E HA 0.401 4.753 4.350 0.003 0.000 0.266 298 E C 1.227 177.842 176.600 0.025 0.000 1.012 298 E CA 0.701 57.116 56.400 0.025 0.000 0.901 298 E CB 0.589 30.302 29.700 0.023 0.000 0.967 298 E HN 0.223 nan 8.360 nan 0.000 0.435 299 G N 3.171 111.982 108.800 0.018 0.000 2.136 299 G HA2 -0.250 3.712 3.960 0.003 0.000 0.242 299 G HA3 -0.250 3.712 3.960 0.003 0.000 0.242 299 G C -0.110 174.801 174.900 0.019 0.000 0.989 299 G CA -0.287 44.823 45.100 0.017 0.000 0.682 299 G HN 0.309 nan 8.290 nan 0.000 0.522 300 R N -0.205 120.306 120.500 0.017 0.000 2.437 300 R HA 0.603 4.944 4.340 0.003 0.000 0.310 300 R C 0.981 177.287 176.300 0.009 0.000 0.955 300 R CA 0.017 56.125 56.100 0.013 0.000 0.851 300 R CB 1.238 31.544 30.300 0.011 0.000 1.161 300 R HN 0.163 nan 8.270 nan 0.000 0.446 301 T N 0.862 115.421 114.554 0.008 0.000 3.014 301 T HA 0.081 4.432 4.350 0.003 0.000 0.263 301 T C -0.019 174.684 174.700 0.006 0.000 1.078 301 T CA 1.237 63.341 62.100 0.007 0.000 1.135 301 T CB 0.413 69.285 68.868 0.007 0.000 0.895 301 T HN 0.510 nan 8.240 nan 0.000 0.480 302 E N 0.258 120.461 120.200 0.005 0.000 2.343 302 E HA 0.643 4.995 4.350 0.003 0.000 0.270 302 E C -0.915 175.687 176.600 0.004 0.000 0.895 302 E CA -0.979 55.424 56.400 0.006 0.000 0.767 302 E CB 2.087 31.792 29.700 0.009 0.000 1.248 302 E HN 0.302 nan 8.360 nan 0.000 0.440 303 A N 1.486 124.311 122.820 0.009 0.000 2.531 303 A HA 0.211 4.533 4.320 0.003 0.000 0.236 303 A C -0.087 177.499 177.584 0.004 0.000 1.062 303 A CA 0.338 52.379 52.037 0.006 0.000 0.760 303 A CB 0.048 19.056 19.000 0.014 0.000 0.995 303 A HN 0.459 nan 8.150 nan 0.000 0.501 304 T N 2.581 117.115 114.554 -0.032 0.000 2.779 304 T HA 0.584 4.936 4.350 0.003 0.000 0.280 304 T C -0.157 174.483 174.700 -0.101 0.000 0.987 304 T CA -0.228 61.813 62.100 -0.099 0.000 0.966 304 T CB 0.761 69.552 68.868 -0.129 0.000 0.933 304 T HN 0.912 nan 8.240 nan 0.000 0.442 305 H N 1.004 120.013 119.070 -0.101 0.000 2.810 305 H HA 0.685 5.243 4.556 0.003 0.000 0.316 305 H C -0.316 174.933 175.328 -0.132 0.000 1.426 305 H CA -1.440 54.538 56.048 -0.116 0.000 1.413 305 H CB 0.547 30.263 29.762 -0.076 0.000 1.874 305 H HN 0.299 nan 8.280 nan 0.000 0.737 306 I N 1.466 122.066 120.570 0.049 0.000 2.471 306 I HA 0.415 4.587 4.170 0.003 0.000 0.286 306 I C 0.884 177.058 176.117 0.095 0.000 1.079 306 I CA 0.863 62.154 61.300 -0.015 0.000 1.398 306 I CB 0.087 38.082 38.000 -0.009 0.000 1.403 306 I HN 0.942 nan 8.210 nan 0.000 0.530 307 G N 3.648 112.446 108.800 -0.003 0.000 2.488 307 G HA2 0.453 4.415 3.960 0.003 0.000 0.301 307 G HA3 0.453 4.415 3.960 0.003 0.000 0.301 307 G C 0.352 175.300 174.900 0.081 0.000 1.339 307 G CA -0.061 45.070 45.100 0.051 0.000 0.803 307 G HN 0.613 nan 8.290 nan 0.000 0.482 308 G N -0.698 108.144 108.800 0.070 0.000 2.454 308 G HA2 0.290 4.251 3.960 0.003 0.000 0.214 308 G HA3 0.290 4.251 3.960 0.003 0.000 0.214 308 G C 1.369 176.291 174.900 0.036 0.000 1.217 308 G CA 1.983 47.122 45.100 0.066 0.000 0.799 308 G HN 1.600 nan 8.290 nan 0.000 0.538 309 T N -0.524 114.017 114.554 -0.022 0.000 2.856 309 T HA 0.162 4.513 4.350 0.003 0.000 0.329 309 T C 1.893 176.483 174.700 -0.182 0.000 1.094 309 T CA 1.001 63.045 62.100 -0.094 0.000 1.112 309 T CB 1.154 69.981 68.868 -0.069 0.000 1.009 309 T HN 0.510 nan 8.240 nan 0.000 0.550 310 S N 0.769 116.304 115.700 -0.275 0.000 2.423 310 S HA -0.125 4.347 4.470 0.003 0.000 0.231 310 S C 2.075 176.552 174.600 -0.205 0.000 1.014 310 S CA 1.038 58.995 58.200 -0.404 0.000 0.965 310 S CB -1.083 61.919 63.200 -0.329 0.000 0.785 310 S HN 1.123 nan 8.310 nan 0.000 0.495 311 S N 0.660 116.288 115.700 -0.119 0.000 2.607 311 S HA 0.114 4.586 4.470 0.003 0.000 0.224 311 S C -0.003 174.536 174.600 -0.102 0.000 0.969 311 S CA -0.238 57.916 58.200 -0.076 0.000 0.927 311 S CB -0.422 62.745 63.200 -0.055 0.000 0.772 311 S HN 0.495 nan 8.310 nan 0.000 0.533 312 D N 0.814 121.158 120.400 -0.093 0.000 2.569 312 D HA 0.581 5.222 4.640 0.003 0.000 0.266 312 D C 0.096 176.420 176.300 0.040 0.000 1.164 312 D CA -0.480 53.427 54.000 -0.156 0.000 1.071 312 D CB 0.636 41.324 40.800 -0.188 0.000 1.183 312 D HN 0.097 nan 8.370 nan 0.000 0.613 313 E N -0.263 119.858 120.200 -0.132 0.000 2.393 313 E HA 0.636 4.988 4.350 0.003 0.000 0.265 313 E C -0.797 175.563 176.600 -0.401 0.000 0.941 313 E CA -0.737 55.506 56.400 -0.263 0.000 0.801 313 E CB 2.456 31.899 29.700 -0.427 0.000 1.313 313 E HN 0.300 nan 8.360 nan 0.000 0.435 314 M N 0.397 119.711 119.600 -0.476 0.000 2.465 314 M HA 0.294 4.776 4.480 0.003 0.000 0.284 314 M C -1.483 174.815 176.300 -0.003 0.000 1.212 314 M CA -0.547 54.595 55.300 -0.263 0.000 0.910 314 M CB 2.454 34.868 32.600 -0.310 0.000 1.725 314 M HN 0.540 nan 8.290 nan 0.000 0.477 315 c N 3.427 122.082 118.600 0.093 0.000 2.814 315 c HA 0.635 5.207 4.570 0.003 0.000 0.269 315 c C -1.609 172.518 174.090 0.062 0.000 1.090 315 c CA -0.565 55.871 56.329 0.178 0.000 1.492 315 c CB -0.907 41.790 42.510 0.311 0.000 1.825 315 c HN 0.799 nan 8.230 nan 0.000 0.442 316 N N 3.604 122.323 118.700 0.031 0.000 2.407 316 N HA 0.562 5.303 4.740 0.003 0.000 0.277 316 N C -1.052 174.403 175.510 -0.091 0.000 0.995 316 N CA -0.323 52.674 53.050 -0.088 0.000 0.903 316 N CB 1.948 40.352 38.487 -0.138 0.000 1.218 316 N HN 0.656 nan 8.380 nan 0.000 0.487 317 L N 3.052 124.209 121.223 -0.110 0.000 2.287 317 L HA 0.453 4.795 4.340 0.003 0.000 0.287 317 L C -1.433 175.400 176.870 -0.063 0.000 1.022 317 L CA -0.595 54.244 54.840 -0.002 0.000 0.814 317 L CB 0.220 42.328 42.059 0.082 0.000 1.217 317 L HN 0.440 nan 8.230 nan 0.000 0.420 318 Y N 6.223 126.623 120.300 0.167 0.000 2.676 318 Y HA 0.424 4.975 4.550 0.003 0.000 0.338 318 Y C 0.157 176.264 175.900 0.345 0.000 1.057 318 Y CA -0.432 57.812 58.100 0.239 0.000 1.314 318 Y CB 0.280 38.833 38.460 0.155 0.000 1.164 318 Y HN 0.437 nan 8.280 nan 0.000 0.509 319 I N 4.687 125.533 120.570 0.459 0.000 2.379 319 I HA 0.132 4.304 4.170 0.003 0.000 0.290 319 I C 0.066 176.434 176.117 0.418 0.000 1.063 319 I CA 0.165 61.708 61.300 0.405 0.000 1.351 319 I CB 0.589 38.777 38.000 0.313 0.000 1.410 319 I HN 0.524 nan 8.210 nan 0.000 0.505 320 M N 8.949 128.694 119.600 0.242 0.000 2.149 320 M HA 0.402 4.884 4.480 0.003 0.000 0.342 320 M C -1.370 174.734 176.300 -0.327 0.000 1.068 320 M CA -0.555 54.690 55.300 -0.092 0.000 0.991 320 M CB 1.073 33.452 32.600 -0.369 0.000 1.596 320 M HN 0.562 nan 8.290 nan 0.000 0.439 321 Y N 3.427 123.690 120.300 -0.061 0.000 2.665 321 Y HA 0.821 5.372 4.550 0.003 0.000 0.336 321 Y C -1.772 174.409 175.900 0.467 0.000 1.085 321 Y CA -1.409 56.772 58.100 0.135 0.000 1.096 321 Y CB 0.735 39.265 38.460 0.116 0.000 1.301 321 Y HN 0.629 nan 8.280 nan 0.000 0.493 322 Y N -0.092 120.654 120.300 0.744 0.000 2.576 322 Y HA 0.893 5.444 4.550 0.003 0.000 0.346 322 Y C -1.321 174.885 175.900 0.509 0.000 1.018 322 Y CA -2.451 55.942 58.100 0.488 0.000 1.050 322 Y CB 1.833 40.418 38.460 0.208 0.000 1.280 322 Y HN 0.752 nan 8.280 nan 0.000 0.474 323 M N 1.551 121.529 119.600 0.630 0.000 2.631 323 M HA 0.334 4.816 4.480 0.003 0.000 0.288 323 M C -0.992 175.543 176.300 0.391 0.000 1.260 323 M CA -1.147 54.440 55.300 0.479 0.000 0.842 323 M CB 2.204 35.040 32.600 0.393 0.000 1.743 323 M HN 0.600 nan 8.290 nan 0.000 0.461 324 E N 0.954 121.344 120.200 0.317 0.000 2.415 324 E HA 0.072 4.424 4.350 0.003 0.000 0.263 324 E C 0.649 177.259 176.600 0.018 0.000 0.995 324 E CA 0.151 56.628 56.400 0.128 0.000 0.915 324 E CB 0.811 30.557 29.700 0.077 0.000 0.951 324 E HN 0.800 nan 8.360 nan 0.000 0.449 325 A N 5.419 128.216 122.820 -0.039 0.000 1.896 325 A HA -0.330 3.991 4.320 0.003 0.000 0.220 325 A C 1.889 179.418 177.584 -0.092 0.000 1.206 325 A CA 2.666 54.678 52.037 -0.041 0.000 0.647 325 A CB -0.538 18.415 19.000 -0.078 0.000 0.828 325 A HN 0.704 nan 8.150 nan 0.000 0.455 326 K N -2.456 117.788 120.400 -0.260 0.000 2.442 326 K HA -0.106 4.216 4.320 0.003 0.000 0.198 326 K C 0.993 177.388 176.600 -0.342 0.000 1.042 326 K CA 1.619 57.702 56.287 -0.340 0.000 0.958 326 K CB -0.288 31.936 32.500 -0.460 0.000 0.766 326 K HN 0.535 nan 8.250 nan 0.000 0.474 327 Y N 0.524 120.728 120.300 -0.160 0.000 2.430 327 Y HA 0.412 4.964 4.550 0.002 0.000 0.248 327 Y C 0.873 176.740 175.900 -0.055 0.000 1.108 327 Y CA -1.046 56.878 58.100 -0.293 0.000 1.264 327 Y CB 0.018 38.132 38.460 -0.577 0.000 1.172 327 Y HN 0.089 nan 8.280 nan 0.000 0.520 328 A N 1.765 124.681 122.820 0.159 0.000 2.462 328 A HA 0.489 4.811 4.320 0.003 0.000 0.243 328 A C -0.172 177.505 177.584 0.155 0.000 1.076 328 A CA -0.229 51.931 52.037 0.205 0.000 0.773 328 A CB -0.414 18.712 19.000 0.212 0.000 1.010 328 A HN 0.343 nan 8.150 nan 0.000 0.493 329 L N 0.194 121.519 121.223 0.169 0.000 2.319 329 L HA 0.767 5.108 4.340 0.003 0.000 0.267 329 L C 0.616 177.530 176.870 0.075 0.000 1.011 329 L CA -0.184 54.686 54.840 0.050 0.000 0.818 329 L CB 1.491 43.558 42.059 0.013 0.000 1.316 329 L HN 0.344 nan 8.230 nan 0.000 0.432 330 S N -0.014 115.522 115.700 -0.274 0.000 2.486 330 S HA 0.405 4.877 4.470 0.003 0.000 0.220 330 S C -0.471 174.136 174.600 0.011 0.000 1.011 330 S CA 0.297 58.385 58.200 -0.188 0.000 0.921 330 S CB -0.355 62.664 63.200 -0.303 0.000 0.785 330 S HN 0.581 nan 8.310 nan 0.000 0.517 331 F N -0.214 119.930 119.950 0.323 0.000 2.604 331 F HA 0.741 5.269 4.527 0.002 0.000 0.316 331 F C -0.870 175.047 175.800 0.196 0.000 1.136 331 F CA -1.394 56.771 58.000 0.274 0.000 0.989 331 F CB 0.721 39.839 39.000 0.197 0.000 1.258 331 F HN -0.235 nan 8.300 nan 0.000 0.451 332 M N 1.938 121.730 119.600 0.320 0.000 2.572 332 M HA 0.722 5.204 4.480 0.003 0.000 0.299 332 M C -1.172 174.933 176.300 -0.325 0.000 1.205 332 M CA -0.435 54.838 55.300 -0.044 0.000 0.876 332 M CB 3.250 35.731 32.600 -0.198 0.000 1.728 332 M HN 0.768 nan 8.290 nan 0.000 0.458 333 T N 0.584 114.930 114.554 -0.347 0.000 2.886 333 T HA 0.463 4.815 4.350 0.003 0.000 0.292 333 T C -1.755 172.811 174.700 -0.222 0.000 1.012 333 T CA -0.584 61.356 62.100 -0.267 0.000 0.982 333 T CB 1.681 70.503 68.868 -0.078 0.000 1.018 333 T HN 0.788 nan 8.240 nan 0.000 0.451 334 c N 3.526 122.076 118.600 -0.084 0.000 2.340 334 c HA 0.705 5.277 4.570 0.003 0.000 0.323 334 c C 1.318 175.448 174.090 0.067 0.000 1.260 334 c CA -0.269 56.103 56.329 0.073 0.000 1.464 334 c CB -0.353 42.312 42.510 0.259 0.000 2.156 334 c HN 1.092 nan 8.230 nan 0.000 0.476 335 T N 1.335 115.917 114.554 0.047 0.000 3.145 335 T HA 0.308 4.660 4.350 0.003 0.000 0.281 335 T C 0.234 174.958 174.700 0.040 0.000 1.003 335 T CA -0.199 61.923 62.100 0.037 0.000 0.901 335 T CB -0.125 68.753 68.868 0.017 0.000 1.112 335 T HN 0.733 nan 8.240 nan 0.000 0.535 336 K N 1.368 121.801 120.400 0.055 0.000 2.393 336 K HA 0.574 4.896 4.320 0.003 0.000 0.241 336 K C -0.789 175.851 176.600 0.067 0.000 1.055 336 K CA -1.041 55.276 56.287 0.050 0.000 0.951 336 K CB 0.626 33.154 32.500 0.047 0.000 1.285 336 K HN -0.016 nan 8.250 nan 0.000 0.500 337 N N 1.091 119.827 118.700 0.060 0.000 2.716 337 N HA 0.037 4.778 4.740 0.003 0.000 0.245 337 N C 0.084 175.649 175.510 0.092 0.000 1.495 337 N CA -0.253 52.847 53.050 0.083 0.000 0.759 337 N CB 0.601 39.094 38.487 0.010 0.000 1.261 337 N HN 0.430 nan 8.380 nan 0.000 0.515 338 V N -0.687 119.286 119.914 0.098 0.000 2.667 338 V HA 0.370 4.492 4.120 0.003 0.000 0.252 338 V C 1.006 177.148 176.094 0.080 0.000 1.065 338 V CA 1.362 63.704 62.300 0.070 0.000 1.083 338 V CB -0.530 31.320 31.823 0.046 0.000 0.692 338 V HN 0.485 nan 8.190 nan 0.000 0.468 339 A N 0.957 123.852 122.820 0.125 0.000 3.047 339 A HA 0.712 5.034 4.320 0.003 0.000 0.337 339 A C -1.433 176.307 177.584 0.259 0.000 1.143 339 A CA -1.085 51.029 52.037 0.128 0.000 0.905 339 A CB 0.360 19.389 19.000 0.049 0.000 1.088 339 A HN 0.447 nan 8.150 nan 0.000 0.488 340 P HA -0.050 nan 4.420 nan 0.000 0.218 340 P C 0.436 177.892 177.300 0.261 0.000 1.152 340 P CA 1.055 64.294 63.100 0.232 0.000 0.826 340 P CB 0.324 32.079 31.700 0.091 0.000 0.790 341 D N -1.060 119.441 120.400 0.169 0.000 2.218 341 D HA -0.122 4.519 4.640 0.003 0.000 0.204 341 D C 1.815 178.215 176.300 0.166 0.000 0.976 341 D CA 0.771 54.854 54.000 0.138 0.000 0.853 341 D CB -0.720 40.130 40.800 0.084 0.000 0.939 341 D HN 0.097 nan 8.370 nan 0.000 0.481 342 M N -0.673 119.033 119.600 0.178 0.000 2.279 342 M HA -0.159 4.322 4.480 0.003 0.000 0.264 342 M C 0.952 177.412 176.300 0.266 0.000 1.062 342 M CA 1.187 56.570 55.300 0.138 0.000 1.099 342 M CB -0.118 32.475 32.600 -0.012 0.000 1.394 342 M HN -0.045 nan 8.290 nan 0.000 0.426 343 F N 0.437 120.528 119.950 0.234 0.000 2.641 343 F HA -0.060 4.469 4.527 0.003 0.000 0.298 343 F C 2.160 177.993 175.800 0.056 0.000 1.146 343 F CA 0.922 59.063 58.000 0.235 0.000 1.464 343 F CB -0.284 38.808 39.000 0.152 0.000 1.101 343 F HN 0.160 nan 8.300 nan 0.000 0.585 344 R N -0.702 119.912 120.500 0.190 0.000 2.092 344 R HA -0.108 4.234 4.340 0.003 0.000 0.231 344 R C 2.037 178.323 176.300 -0.023 0.000 1.119 344 R CA 1.755 57.896 56.100 0.068 0.000 0.970 344 R CB -0.865 29.475 30.300 0.066 0.000 0.864 344 R HN 0.295 nan 8.270 nan 0.000 0.440 345 T N -1.428 113.134 114.554 0.014 0.000 3.188 345 T HA 0.176 4.527 4.350 0.003 0.000 0.250 345 T C 0.778 175.172 174.700 -0.509 0.000 1.077 345 T CA -0.292 61.773 62.100 -0.058 0.000 0.967 345 T CB -0.286 68.672 68.868 0.150 0.000 1.006 345 T HN 0.068 nan 8.240 nan 0.000 0.552 346 I N 2.910 122.932 120.570 -0.915 0.000 2.815 346 I HA 0.186 4.358 4.170 0.003 0.000 0.291 346 I C -2.010 173.445 176.117 -1.103 0.000 1.209 346 I CA -2.072 58.102 61.300 -1.876 0.000 1.431 346 I CB 0.845 38.105 38.000 -1.233 0.000 1.351 346 I HN 0.105 nan 8.210 nan 0.000 0.585 347 P HA 0.048 nan 4.420 nan 0.000 0.268 347 P C -0.329 176.773 177.300 -0.329 0.000 1.205 347 P CA -0.132 62.646 63.100 -0.537 0.000 0.771 347 P CB 0.864 32.329 31.700 -0.391 0.000 0.858 348 A N 2.888 125.586 122.820 -0.204 0.000 2.168 348 A HA -0.134 4.187 4.320 0.003 0.000 0.215 348 A C 1.738 179.274 177.584 -0.080 0.000 1.152 348 A CA 0.997 52.956 52.037 -0.130 0.000 0.716 348 A CB -0.935 18.005 19.000 -0.100 0.000 0.794 348 A HN 0.710 nan 8.150 nan 0.000 0.465 349 E N 0.057 120.221 120.200 -0.060 0.000 2.153 349 E HA -0.045 4.307 4.350 0.003 0.000 0.194 349 E C 1.699 178.298 176.600 -0.002 0.000 0.988 349 E CA 1.046 57.435 56.400 -0.018 0.000 0.811 349 E CB -0.441 29.265 29.700 0.010 0.000 0.746 349 E HN 0.431 nan 8.360 nan 0.000 0.466 350 A N 1.017 123.842 122.820 0.009 0.000 2.209 350 A HA -0.058 4.263 4.320 0.003 0.000 0.212 350 A C 1.595 179.175 177.584 -0.006 0.000 1.158 350 A CA 0.938 52.999 52.037 0.041 0.000 0.742 350 A CB -0.255 18.805 19.000 0.101 0.000 0.790 350 A HN 0.212 nan 8.150 nan 0.000 0.472 351 N N -0.392 118.289 118.700 -0.031 0.000 2.294 351 N HA 0.151 4.893 4.740 0.003 0.000 0.186 351 N C 0.368 175.858 175.510 -0.032 0.000 1.107 351 N CA 0.298 53.327 53.050 -0.034 0.000 0.884 351 N CB 0.293 38.755 38.487 -0.042 0.000 1.030 351 N HN 0.675 nan 8.380 nan 0.000 0.482 352 I N 0.156 120.707 120.570 -0.030 0.000 2.440 352 I HA 0.492 4.663 4.170 0.003 0.000 0.294 352 I C -2.573 173.527 176.117 -0.029 0.000 0.995 352 I CA -2.175 59.108 61.300 -0.027 0.000 1.306 352 I CB 0.936 38.921 38.000 -0.025 0.000 1.407 352 I HN -0.253 nan 8.210 nan 0.000 0.501 353 P HA 0.356 nan 4.420 nan 0.000 0.282 353 P C -0.404 176.879 177.300 -0.029 0.000 1.249 353 P CA -0.417 62.664 63.100 -0.031 0.000 0.806 353 P CB 1.302 32.986 31.700 -0.028 0.000 0.984 354 I N 0.000 120.550 120.570 -0.033 0.000 2.984 354 I HA 0.000 4.172 4.170 0.003 0.000 0.288 354 I CA 0.000 61.280 61.300 -0.034 0.000 1.566 354 I CB 0.000 37.973 38.000 -0.045 0.000 1.214 354 I HN 0.000 nan 8.210 nan 0.000 0.494