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 3bfg_1_D DATA FIRST_RESID 26 DATA SEQUENCE VQQVQKKLAA LEKQSGGRLG VALINTADNS QVXLYRADER FAMcSTSKVM DATA SEQUENCE TAAAVLKQSE THDGILQQKM TIKKADLTNW NPVTEKYVGN TMTLAELSAA DATA SEQUENCE TLQYSDNTAM NKLLAHLGGP GNVTAFARSI GDTTFRLDRK EPELNTAIPG DATA SEQUENCE DERDTTSPLA MAKSLRKLTL GDALAGPQRA QLVDWLKGNT TGGQSIRAGL DATA SEQUENCE PAHWVVGDKT GAcXDYGTTN DIAVIWPXED RAPLVLVTYF TQPQQDAKWR DATA SEQUENCE KDVLAAAAKI VTEGK 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 V HA 0.000 nan 4.120 nan 0.000 0.244 26 V C 0.000 176.105 176.094 0.019 0.000 1.182 26 V CA 0.000 62.308 62.300 0.014 0.000 1.235 26 V CB 0.000 31.830 31.823 0.012 0.000 1.184 27 Q N -0.423 119.390 119.800 0.021 0.000 2.444 27 Q HA -0.006 4.334 4.340 -0.000 0.000 0.206 27 Q C 1.524 177.539 176.000 0.024 0.000 0.948 27 Q CA 0.523 56.342 55.803 0.028 0.000 0.946 27 Q CB 0.261 29.016 28.738 0.028 0.000 1.027 27 Q HN 0.752 nan 8.270 nan 0.000 0.513 28 Q N -0.408 119.402 119.800 0.016 0.000 2.084 28 Q HA -0.131 4.208 4.340 -0.000 0.000 0.202 28 Q C 2.050 178.053 176.000 0.006 0.000 0.978 28 Q CA 1.408 57.217 55.803 0.010 0.000 0.844 28 Q CB -0.030 28.712 28.738 0.006 0.000 0.898 28 Q HN 0.185 nan 8.270 nan 0.000 0.426 29 V N 1.035 120.953 119.914 0.007 0.000 2.358 29 V HA -0.239 3.881 4.120 -0.000 0.000 0.246 29 V C 2.295 178.391 176.094 0.003 0.000 1.047 29 V CA 1.507 63.806 62.300 -0.002 0.000 1.035 29 V CB -0.548 31.277 31.823 0.003 0.000 0.658 29 V HN 0.334 nan 8.190 nan 0.000 0.452 30 Q N 0.257 120.080 119.800 0.038 0.000 2.061 30 Q HA -0.193 4.147 4.340 -0.000 0.000 0.204 30 Q C 2.345 178.387 176.000 0.070 0.000 0.984 30 Q CA 1.419 57.274 55.803 0.087 0.000 0.846 30 Q CB -0.459 28.340 28.738 0.101 0.000 0.902 30 Q HN 0.535 nan 8.270 nan 0.000 0.421 31 K N 1.010 121.435 120.400 0.043 0.000 2.026 31 K HA -0.100 4.220 4.320 -0.000 0.000 0.208 31 K C 2.020 178.620 176.600 0.000 0.000 1.048 31 K CA 1.065 57.371 56.287 0.032 0.000 0.929 31 K CB -0.277 32.236 32.500 0.022 0.000 0.713 31 K HN 0.239 nan 8.250 nan 0.000 0.439 32 K N 0.806 121.192 120.400 -0.023 0.000 2.057 32 K HA -0.028 4.291 4.320 -0.000 0.000 0.207 32 K C 2.337 178.873 176.600 -0.106 0.000 1.049 32 K CA 0.908 57.164 56.287 -0.052 0.000 0.931 32 K CB -0.184 32.286 32.500 -0.050 0.000 0.714 32 K HN 0.052 nan 8.250 nan 0.000 0.440 33 L N 0.402 121.527 121.223 -0.163 0.000 2.056 33 L HA -0.156 4.184 4.340 -0.000 0.000 0.207 33 L C 2.607 179.219 176.870 -0.431 0.000 1.078 33 L CA 0.992 55.609 54.840 -0.373 0.000 0.749 33 L CB -0.591 41.141 42.059 -0.546 0.000 0.901 33 L HN 0.197 nan 8.230 nan 0.000 0.433 34 A N 0.179 122.892 122.820 -0.178 0.000 1.902 34 A HA -0.175 4.145 4.320 -0.000 0.000 0.217 34 A C 2.528 180.123 177.584 0.019 0.000 1.181 34 A CA 1.791 53.857 52.037 0.048 0.000 0.623 34 A CB -0.687 18.416 19.000 0.172 0.000 0.818 34 A HN 0.396 nan 8.150 nan 0.000 0.443 35 A N -0.584 122.229 122.820 -0.012 0.000 1.930 35 A HA 0.012 4.332 4.320 -0.000 0.000 0.217 35 A C 2.126 179.697 177.584 -0.023 0.000 1.175 35 A CA 1.669 53.703 52.037 -0.005 0.000 0.627 35 A CB -0.594 18.400 19.000 -0.011 0.000 0.815 35 A HN 0.736 nan 8.150 nan 0.000 0.443 36 L N 0.256 121.437 121.223 -0.070 0.000 2.017 36 L HA -0.163 4.177 4.340 -0.000 0.000 0.208 36 L C 2.257 179.097 176.870 -0.050 0.000 1.073 36 L CA 2.799 57.587 54.840 -0.087 0.000 0.745 36 L CB -0.720 41.252 42.059 -0.145 0.000 0.894 36 L HN 0.607 nan 8.230 nan 0.000 0.432 37 E N -0.330 119.851 120.200 -0.032 0.000 2.058 37 E HA -0.330 4.020 4.350 -0.000 0.000 0.194 37 E C 2.293 178.977 176.600 0.139 0.000 0.997 37 E CA 1.644 58.108 56.400 0.107 0.000 0.801 37 E CB -0.199 29.611 29.700 0.184 0.000 0.746 37 E HN 0.562 nan 8.360 nan 0.000 0.450 38 K N 0.225 120.684 120.400 0.098 0.000 2.032 38 K HA -0.251 4.069 4.320 -0.000 0.000 0.209 38 K C 2.251 178.897 176.600 0.075 0.000 1.048 38 K CA 2.034 58.375 56.287 0.090 0.000 0.927 38 K CB -0.035 32.506 32.500 0.068 0.000 0.712 38 K HN 0.174 nan 8.250 nan 0.000 0.441 39 Q N 0.077 119.906 119.800 0.049 0.000 2.124 39 Q HA -0.134 4.206 4.340 -0.000 0.000 0.202 39 Q C 2.199 178.233 176.000 0.057 0.000 0.977 39 Q CA 1.858 57.683 55.803 0.036 0.000 0.850 39 Q CB -0.036 28.706 28.738 0.007 0.000 0.901 39 Q HN 0.494 nan 8.270 nan 0.000 0.429 40 S N -0.859 114.888 115.700 0.078 0.000 2.428 40 S HA 0.010 4.480 4.470 -0.000 0.000 0.230 40 S C 1.686 176.426 174.600 0.234 0.000 1.014 40 S CA 0.715 58.999 58.200 0.140 0.000 0.957 40 S CB -0.154 63.119 63.200 0.122 0.000 0.784 40 S HN 0.554 nan 8.310 nan 0.000 0.499 41 G N 0.319 109.238 108.800 0.199 0.000 2.162 41 G HA2 -0.054 3.906 3.960 -0.000 0.000 0.260 41 G HA3 -0.054 3.906 3.960 -0.000 0.000 0.260 41 G C 0.374 175.377 174.900 0.172 0.000 0.976 41 G CA 0.225 45.421 45.100 0.160 0.000 0.655 41 G HN 1.147 nan 8.290 nan 0.000 0.533 42 G N -1.166 107.803 108.800 0.281 0.000 3.107 42 G HA2 0.701 4.660 3.960 -0.000 0.000 0.232 42 G HA3 0.701 4.660 3.960 -0.000 0.000 0.232 42 G C -0.410 174.568 174.900 0.131 0.000 1.339 42 G CA -0.386 44.752 45.100 0.064 0.000 1.033 42 G HN 0.554 nan 8.290 nan 0.000 0.567 43 R N -0.359 120.121 120.500 -0.033 0.000 2.360 43 R HA 0.535 4.875 4.340 -0.000 0.000 0.318 43 R C -1.442 175.131 176.300 0.456 0.000 0.950 43 R CA -0.603 55.616 56.100 0.199 0.000 0.837 43 R CB 1.102 31.445 30.300 0.072 0.000 1.165 43 R HN 0.344 nan 8.270 nan 0.000 0.458 44 L N 3.435 125.017 121.223 0.599 0.000 2.309 44 L HA 0.704 5.044 4.340 -0.000 0.000 0.282 44 L C -0.558 176.626 176.870 0.525 0.000 1.036 44 L CA 0.023 55.214 54.840 0.585 0.000 0.806 44 L CB 1.970 44.254 42.059 0.376 0.000 1.220 44 L HN 0.722 nan 8.230 nan 0.000 0.429 45 G N 4.480 113.348 108.800 0.114 0.000 2.626 45 G HA2 0.624 4.583 3.960 -0.000 0.000 0.304 45 G HA3 0.624 4.583 3.960 -0.000 0.000 0.304 45 G C -1.840 172.995 174.900 -0.108 0.000 1.385 45 G CA -0.371 44.671 45.100 -0.096 0.000 0.957 45 G HN 0.543 nan 8.290 nan 0.000 0.504 46 V N 0.802 120.739 119.914 0.039 0.000 2.789 46 V HA 0.871 4.991 4.120 -0.000 0.000 0.311 46 V C -0.096 175.983 176.094 -0.025 0.000 1.073 46 V CA -0.794 61.488 62.300 -0.029 0.000 0.921 46 V CB 1.890 33.718 31.823 0.008 0.000 1.009 46 V HN 1.238 nan 8.190 nan 0.000 0.426 47 A N 4.482 127.248 122.820 -0.089 0.000 2.446 47 A HA 0.812 5.132 4.320 -0.000 0.000 0.282 47 A C -1.527 176.008 177.584 -0.082 0.000 1.102 47 A CA -0.350 51.644 52.037 -0.071 0.000 0.737 47 A CB 1.199 20.145 19.000 -0.091 0.000 1.212 47 A HN 0.899 nan 8.150 nan 0.000 0.434 48 L N 3.583 124.773 121.223 -0.055 0.000 2.333 48 L HA 0.786 5.126 4.340 -0.000 0.000 0.280 48 L C -1.189 175.646 176.870 -0.058 0.000 1.004 48 L CA -0.342 54.461 54.840 -0.061 0.000 0.820 48 L CB 1.121 43.153 42.059 -0.045 0.000 1.247 48 L HN 0.585 nan 8.230 nan 0.000 0.416 49 I N 4.803 125.327 120.570 -0.077 0.000 2.389 49 I HA 0.357 4.526 4.170 -0.000 0.000 0.288 49 I C -0.471 175.591 176.117 -0.092 0.000 0.999 49 I CA -0.590 60.665 61.300 -0.075 0.000 1.129 49 I CB 1.600 39.553 38.000 -0.078 0.000 1.288 49 I HN 0.581 nan 8.210 nan 0.000 0.444 50 N N 4.469 123.123 118.700 -0.077 0.000 2.462 50 N HA 0.082 4.822 4.740 -0.000 0.000 0.242 50 N C 1.027 176.486 175.510 -0.085 0.000 1.010 50 N CA -0.209 52.789 53.050 -0.088 0.000 0.939 50 N CB 1.225 39.673 38.487 -0.065 0.000 1.127 50 N HN 0.710 nan 8.380 nan 0.000 0.509 51 T N 0.428 114.918 114.554 -0.107 0.000 3.098 51 T HA -0.030 4.319 4.350 -0.000 0.000 0.266 51 T C 1.663 176.321 174.700 -0.069 0.000 1.145 51 T CA 0.803 62.850 62.100 -0.088 0.000 1.092 51 T CB -0.036 68.769 68.868 -0.105 0.000 0.908 51 T HN 0.368 nan 8.240 nan 0.000 0.526 52 A N 2.792 125.568 122.820 -0.072 0.000 1.933 52 A HA -0.028 4.291 4.320 -0.000 0.000 0.218 52 A C 1.859 179.419 177.584 -0.040 0.000 1.175 52 A CA 1.666 53.670 52.037 -0.055 0.000 0.628 52 A CB -0.363 18.602 19.000 -0.058 0.000 0.814 52 A HN 0.778 nan 8.150 nan 0.000 0.444 53 D N -5.174 115.202 120.400 -0.039 0.000 2.563 53 D HA 0.099 4.739 4.640 -0.000 0.000 0.256 53 D C 0.128 176.410 176.300 -0.029 0.000 1.400 53 D CA 0.091 54.073 54.000 -0.030 0.000 0.800 53 D CB -0.617 40.169 40.800 -0.024 0.000 1.145 53 D HN 0.125 nan 8.370 nan 0.000 0.501 54 N N -0.019 118.658 118.700 -0.037 0.000 2.828 54 N HA -0.173 4.566 4.740 -0.000 0.000 0.248 54 N C -0.330 175.161 175.510 -0.031 0.000 1.044 54 N CA 1.199 54.227 53.050 -0.036 0.000 0.851 54 N CB -1.874 36.596 38.487 -0.029 0.000 1.136 54 N HN 0.633 nan 8.380 nan 0.000 0.572 55 S N -0.318 115.364 115.700 -0.030 0.000 2.584 55 S HA 0.451 4.921 4.470 -0.000 0.000 0.270 55 S C 0.245 174.830 174.600 -0.026 0.000 1.346 55 S CA -0.252 57.935 58.200 -0.023 0.000 1.018 55 S CB 1.751 64.940 63.200 -0.019 0.000 0.899 55 S HN 0.241 nan 8.310 nan 0.000 0.542 56 Q N 0.189 119.978 119.800 -0.018 0.000 2.451 56 Q HA 0.756 5.096 4.340 -0.000 0.000 0.281 56 Q C -1.153 174.843 176.000 -0.005 0.000 1.099 56 Q CA -1.075 54.718 55.803 -0.017 0.000 0.806 56 Q CB 2.200 30.929 28.738 -0.016 0.000 1.419 56 Q HN 0.550 nan 8.270 nan 0.000 0.427 60 Y N 2.771 123.080 120.300 0.016 0.000 2.301 60 Y HA 0.432 4.982 4.550 -0.000 0.000 0.325 60 Y C 0.382 176.330 175.900 0.080 0.000 1.103 60 Y CA -0.572 57.553 58.100 0.042 0.000 1.182 60 Y CB 1.159 39.640 38.460 0.036 0.000 1.139 60 Y HN 0.624 nan 8.280 nan 0.000 0.443 61 R N 2.637 123.041 120.500 -0.159 0.000 3.758 61 R HA -0.278 4.061 4.340 -0.000 0.000 0.299 61 R C 1.069 177.458 176.300 0.149 0.000 1.182 61 R CA 0.738 56.845 56.100 0.012 0.000 0.809 61 R CB -1.553 28.839 30.300 0.154 0.000 1.249 61 R HN 0.685 nan 8.270 nan 0.000 0.497 62 A N 0.365 123.234 122.820 0.082 0.000 2.125 62 A HA -0.161 4.159 4.320 -0.000 0.000 0.219 62 A C 1.396 179.036 177.584 0.094 0.000 1.156 62 A CA 1.542 53.625 52.037 0.076 0.000 0.671 62 A CB 0.012 19.034 19.000 0.037 0.000 0.794 62 A HN 0.343 nan 8.150 nan 0.000 0.459 63 D N -0.409 120.043 120.400 0.088 0.000 2.398 63 D HA 0.099 4.738 4.640 -0.000 0.000 0.210 63 D C 0.007 176.365 176.300 0.098 0.000 1.094 63 D CA 0.032 54.079 54.000 0.078 0.000 0.839 63 D CB 0.293 41.115 40.800 0.037 0.000 0.963 63 D HN 0.585 nan 8.370 nan 0.000 0.506 64 E N 0.991 121.287 120.200 0.160 0.000 2.319 64 E HA 0.297 4.646 4.350 -0.000 0.000 0.268 64 E C 0.224 176.937 176.600 0.188 0.000 1.050 64 E CA -0.418 56.049 56.400 0.112 0.000 0.878 64 E CB 1.711 31.451 29.700 0.068 0.000 1.066 64 E HN -0.129 nan 8.360 nan 0.000 0.406 65 R N 1.592 122.089 120.500 -0.005 0.000 2.410 65 R HA 0.406 4.746 4.340 -0.000 0.000 0.288 65 R C -0.844 175.361 176.300 -0.157 0.000 1.051 65 R CA -0.070 56.047 56.100 0.029 0.000 1.021 65 R CB 0.547 30.819 30.300 -0.046 0.000 1.032 65 R HN 0.319 nan 8.270 nan 0.000 0.481 66 F N -0.073 119.860 119.950 -0.028 0.000 2.601 66 F HA 0.391 4.918 4.527 -0.000 0.000 0.309 66 F C 0.019 175.680 175.800 -0.232 0.000 1.089 66 F CA -0.999 56.930 58.000 -0.119 0.000 0.940 66 F CB 1.674 40.610 39.000 -0.107 0.000 1.273 66 F HN 0.509 nan 8.300 nan 0.000 0.450 67 A N 3.371 126.150 122.820 -0.069 0.000 2.488 67 A HA 0.350 4.669 4.320 -0.000 0.000 0.249 67 A C 0.798 178.230 177.584 -0.254 0.000 1.083 67 A CA -0.188 51.769 52.037 -0.134 0.000 0.768 67 A CB 0.220 19.164 19.000 -0.094 0.000 1.017 67 A HN 0.958 nan 8.150 nan 0.000 0.496 68 M N 1.368 120.826 119.600 -0.237 0.000 2.419 68 M HA -0.005 4.474 4.480 -0.000 0.000 0.264 68 M C 1.037 177.244 176.300 -0.156 0.000 1.082 68 M CA 0.492 55.638 55.300 -0.258 0.000 1.119 68 M CB -0.920 31.629 32.600 -0.086 0.000 1.398 68 M HN 0.879 nan 8.290 nan 0.000 0.453 69 c N -0.775 117.761 118.600 -0.107 0.000 0.168 69 c HA -0.268 4.302 4.570 -0.000 0.000 0.017 69 c C 2.196 176.266 174.090 -0.033 0.000 0.171 69 c CA 0.647 56.934 56.329 -0.069 0.000 0.499 69 c CB -1.843 40.605 42.510 -0.103 0.000 3.212 69 c HN 0.584 nan 8.230 nan 0.000 1.118 70 S N 1.003 116.680 115.700 -0.039 0.000 2.507 70 S HA -0.110 4.360 4.470 -0.000 0.000 0.235 70 S C 1.569 176.192 174.600 0.038 0.000 0.988 70 S CA 1.758 59.957 58.200 -0.002 0.000 0.944 70 S CB -0.564 62.619 63.200 -0.027 0.000 0.762 70 S HN 1.032 nan 8.310 nan 0.000 0.526 71 T N 0.676 115.262 114.554 0.053 0.000 3.051 71 T HA -0.052 4.298 4.350 -0.000 0.000 0.269 71 T C 1.768 176.572 174.700 0.174 0.000 1.127 71 T CA 1.087 63.261 62.100 0.123 0.000 1.107 71 T CB -0.552 68.440 68.868 0.206 0.000 0.898 71 T HN 0.488 nan 8.240 nan 0.000 0.517 72 S N 1.203 117.001 115.700 0.163 0.000 2.515 72 S HA 0.065 4.535 4.470 -0.000 0.000 0.231 72 S C 1.814 176.547 174.600 0.221 0.000 0.987 72 S CA 0.082 58.441 58.200 0.265 0.000 0.936 72 S CB -0.409 62.902 63.200 0.186 0.000 0.766 72 S HN 0.573 nan 8.310 nan 0.000 0.528 73 K N 0.889 121.370 120.400 0.135 0.000 2.280 73 K HA 0.026 4.346 4.320 -0.000 0.000 0.202 73 K C 1.753 178.406 176.600 0.088 0.000 1.047 73 K CA 1.074 57.416 56.287 0.091 0.000 0.942 73 K CB -0.355 32.177 32.500 0.053 0.000 0.739 73 K HN 0.296 nan 8.250 nan 0.000 0.457 74 V N 0.931 120.915 119.914 0.117 0.000 2.379 74 V HA -0.217 3.903 4.120 -0.000 0.000 0.245 74 V C 2.184 178.346 176.094 0.112 0.000 1.044 74 V CA 1.423 63.792 62.300 0.115 0.000 1.036 74 V CB -0.262 31.634 31.823 0.122 0.000 0.664 74 V HN 0.305 nan 8.190 nan 0.000 0.453 75 M N 0.287 119.952 119.600 0.109 0.000 2.175 75 M HA -0.121 4.359 4.480 -0.000 0.000 0.264 75 M C 2.066 178.410 176.300 0.073 0.000 1.063 75 M CA 1.994 57.323 55.300 0.047 0.000 1.119 75 M CB -0.782 31.651 32.600 -0.278 0.000 1.377 75 M HN 0.358 nan 8.290 nan 0.000 0.415 76 T N 0.409 115.017 114.554 0.089 0.000 2.674 76 T HA -0.053 4.296 4.350 -0.000 0.000 0.265 76 T C 1.831 176.521 174.700 -0.017 0.000 1.039 76 T CA 1.648 63.778 62.100 0.049 0.000 1.150 76 T CB -0.758 68.157 68.868 0.078 0.000 0.864 76 T HN 0.527 nan 8.240 nan 0.000 0.427 77 A N 1.437 124.261 122.820 0.007 0.000 1.933 77 A HA 0.170 4.490 4.320 -0.000 0.000 0.218 77 A C 2.614 180.215 177.584 0.027 0.000 1.175 77 A CA 1.780 53.821 52.037 0.007 0.000 0.628 77 A CB -1.036 17.972 19.000 0.013 0.000 0.814 77 A HN 0.510 nan 8.150 nan 0.000 0.444 78 A N -0.251 122.579 122.820 0.018 0.000 1.969 78 A HA 0.213 4.533 4.320 -0.000 0.000 0.218 78 A C 2.431 179.752 177.584 -0.438 0.000 1.169 78 A CA 1.808 53.834 52.037 -0.018 0.000 0.635 78 A CB -0.818 18.289 19.000 0.179 0.000 0.810 78 A HN 0.992 nan 8.150 nan 0.000 0.445 79 A N -0.460 121.935 122.820 -0.709 0.000 1.930 79 A HA 0.018 4.337 4.320 -0.000 0.000 0.217 79 A C 2.178 179.455 177.584 -0.512 0.000 1.175 79 A CA 1.734 53.080 52.037 -1.152 0.000 0.627 79 A CB -0.796 17.809 19.000 -0.658 0.000 0.815 79 A HN 0.385 nan 8.150 nan 0.000 0.443 80 V N 0.063 119.836 119.914 -0.235 0.000 2.427 80 V HA -0.217 3.903 4.120 -0.000 0.000 0.248 80 V C 2.505 178.562 176.094 -0.062 0.000 1.051 80 V CA 1.708 63.957 62.300 -0.085 0.000 1.048 80 V CB -0.766 31.042 31.823 -0.025 0.000 0.666 80 V HN 0.552 nan 8.190 nan 0.000 0.456 81 L N 0.090 121.287 121.223 -0.043 0.000 2.083 81 L HA -0.182 4.158 4.340 -0.000 0.000 0.209 81 L C 2.622 179.475 176.870 -0.029 0.000 1.083 81 L CA 1.602 56.444 54.840 0.004 0.000 0.752 81 L CB -0.546 41.542 42.059 0.047 0.000 0.899 81 L HN 0.319 nan 8.230 nan 0.000 0.433 82 K N 0.523 120.858 120.400 -0.107 0.000 2.057 82 K HA -0.208 4.111 4.320 -0.000 0.000 0.207 82 K C 2.024 178.623 176.600 -0.001 0.000 1.049 82 K CA 1.601 57.867 56.287 -0.036 0.000 0.931 82 K CB -0.214 32.236 32.500 -0.083 0.000 0.714 82 K HN 0.289 nan 8.250 nan 0.000 0.440 83 Q N 0.054 119.824 119.800 -0.049 0.000 2.096 83 Q HA -0.146 4.194 4.340 -0.000 0.000 0.204 83 Q C 2.034 178.079 176.000 0.075 0.000 0.982 83 Q CA 1.950 57.742 55.803 -0.018 0.000 0.850 83 Q CB -0.278 28.394 28.738 -0.110 0.000 0.901 83 Q HN 0.598 nan 8.270 nan 0.000 0.422 84 S N 0.492 116.219 115.700 0.046 0.000 2.465 84 S HA -0.189 4.281 4.470 -0.000 0.000 0.241 84 S C 1.501 176.145 174.600 0.074 0.000 1.000 84 S CA 1.157 59.397 58.200 0.066 0.000 0.964 84 S CB -0.182 63.038 63.200 0.033 0.000 0.763 84 S HN 0.340 nan 8.310 nan 0.000 0.512 85 E N 0.834 121.077 120.200 0.071 0.000 2.204 85 E HA -0.089 4.261 4.350 -0.000 0.000 0.194 85 E C 2.194 178.837 176.600 0.073 0.000 0.989 85 E CA 1.623 58.059 56.400 0.062 0.000 0.824 85 E CB -0.111 29.626 29.700 0.062 0.000 0.756 85 E HN 0.970 nan 8.360 nan 0.000 0.477 86 T N -2.640 111.991 114.554 0.128 0.000 3.071 86 T HA 0.011 4.361 4.350 -0.000 0.000 0.239 86 T C 0.626 175.349 174.700 0.039 0.000 0.997 86 T CA -0.135 62.018 62.100 0.088 0.000 1.134 86 T CB -0.221 68.713 68.868 0.110 0.000 0.928 86 T HN -0.014 nan 8.240 nan 0.000 0.453 87 H N 2.858 121.942 119.070 0.023 0.000 3.014 87 H HA 0.563 5.119 4.556 -0.000 0.000 0.266 87 H C -0.597 174.743 175.328 0.020 0.000 1.455 87 H CA -1.353 54.710 56.048 0.025 0.000 1.402 87 H CB -0.428 29.357 29.762 0.039 0.000 1.626 87 H HN 0.364 nan 8.280 nan 0.000 0.520 88 D N 1.395 121.841 120.400 0.078 0.000 2.493 88 D HA 0.173 4.813 4.640 -0.000 0.000 0.240 88 D C 1.401 177.733 176.300 0.054 0.000 1.142 88 D CA 1.653 55.684 54.000 0.051 0.000 0.872 88 D CB 0.338 41.151 40.800 0.021 0.000 1.173 88 D HN 0.778 nan 8.370 nan 0.000 0.467 89 G N 3.384 112.210 108.800 0.043 0.000 2.176 89 G HA2 -0.354 3.605 3.960 -0.000 0.000 0.253 89 G HA3 -0.354 3.605 3.960 -0.000 0.000 0.253 89 G C 1.100 176.022 174.900 0.036 0.000 0.979 89 G CA 0.322 45.443 45.100 0.034 0.000 0.641 89 G HN 0.604 nan 8.290 nan 0.000 0.530 90 I N 0.956 121.558 120.570 0.055 0.000 2.264 90 I HA -0.049 4.121 4.170 -0.000 0.000 0.248 90 I C 2.486 178.589 176.117 -0.023 0.000 1.111 90 I CA 1.920 63.241 61.300 0.035 0.000 1.382 90 I CB -0.191 37.845 38.000 0.061 0.000 1.060 90 I HN 0.378 nan 8.210 nan 0.000 0.418 91 L N -0.386 120.835 121.223 -0.002 0.000 2.353 91 L HA -0.174 4.165 4.340 -0.000 0.000 0.220 91 L C 1.921 178.787 176.870 -0.006 0.000 1.133 91 L CA 0.638 55.478 54.840 -0.000 0.000 0.798 91 L CB -0.522 41.565 42.059 0.046 0.000 0.922 91 L HN 0.269 nan 8.230 nan 0.000 0.445 92 Q N -0.651 119.147 119.800 -0.003 0.000 2.392 92 Q HA 0.081 4.420 4.340 -0.000 0.000 0.203 92 Q C 0.323 176.314 176.000 -0.014 0.000 0.917 92 Q CA 0.245 56.048 55.803 -0.002 0.000 0.939 92 Q CB 0.111 28.854 28.738 0.009 0.000 1.063 92 Q HN 0.432 nan 8.270 nan 0.000 0.516 93 Q N 0.827 120.608 119.800 -0.030 0.000 2.361 93 Q HA 0.077 4.416 4.340 -0.000 0.000 0.276 93 Q C -0.477 175.494 176.000 -0.048 0.000 1.022 93 Q CA 0.717 56.501 55.803 -0.032 0.000 0.898 93 Q CB 0.626 29.338 28.738 -0.043 0.000 1.246 93 Q HN 0.039 nan 8.270 nan 0.000 0.410 94 K N 2.214 122.600 120.400 -0.024 0.000 2.118 94 K HA 0.573 4.893 4.320 -0.000 0.000 0.254 94 K C -0.492 176.096 176.600 -0.019 0.000 0.961 94 K CA -0.359 55.914 56.287 -0.024 0.000 0.876 94 K CB 1.334 33.832 32.500 -0.004 0.000 1.077 94 K HN 0.442 nan 8.250 nan 0.000 0.440 95 M N 1.148 120.733 119.600 -0.025 0.000 2.386 95 M HA 0.222 4.702 4.480 -0.000 0.000 0.293 95 M C -0.865 175.432 176.300 -0.005 0.000 1.120 95 M CA -0.721 54.572 55.300 -0.012 0.000 0.909 95 M CB 2.524 35.111 32.600 -0.023 0.000 1.661 95 M HN 0.525 nan 8.290 nan 0.000 0.452 96 T N 3.809 118.367 114.554 0.007 0.000 2.884 96 T HA 0.400 4.750 4.350 -0.000 0.000 0.298 96 T C -0.049 174.659 174.700 0.012 0.000 0.998 96 T CA -0.237 61.872 62.100 0.014 0.000 1.124 96 T CB 0.431 69.308 68.868 0.015 0.000 0.931 96 T HN 0.306 nan 8.240 nan 0.000 0.531 97 I N 3.855 124.439 120.570 0.023 0.000 2.312 97 I HA 0.341 4.511 4.170 -0.000 0.000 0.290 97 I C 0.501 176.630 176.117 0.019 0.000 1.008 97 I CA -0.621 60.692 61.300 0.021 0.000 1.226 97 I CB 0.877 38.902 38.000 0.041 0.000 1.371 97 I HN 0.506 nan 8.210 nan 0.000 0.468 98 K N 4.662 125.069 120.400 0.011 0.000 2.098 98 K HA 0.306 4.625 4.320 -0.000 0.000 0.258 98 K C 0.887 177.490 176.600 0.006 0.000 0.973 98 K CA -0.756 55.536 56.287 0.009 0.000 0.898 98 K CB 2.110 34.614 32.500 0.008 0.000 1.057 98 K HN 0.361 nan 8.250 nan 0.000 0.447 99 K N 1.335 121.737 120.400 0.003 0.000 2.209 99 K HA -0.140 4.180 4.320 -0.000 0.000 0.204 99 K C 1.501 178.102 176.600 0.003 0.000 1.048 99 K CA 1.443 57.730 56.287 0.000 0.000 0.940 99 K CB -0.013 32.486 32.500 -0.002 0.000 0.729 99 K HN 0.695 nan 8.250 nan 0.000 0.451 100 A N 0.739 123.562 122.820 0.005 0.000 2.167 100 A HA -0.068 4.252 4.320 -0.000 0.000 0.214 100 A C 1.186 178.776 177.584 0.009 0.000 1.151 100 A CA 1.127 53.169 52.037 0.007 0.000 0.735 100 A CB -0.051 18.953 19.000 0.007 0.000 0.802 100 A HN 0.312 nan 8.150 nan 0.000 0.467 101 D N -0.041 120.364 120.400 0.007 0.000 2.289 101 D HA 0.062 4.702 4.640 -0.000 0.000 0.207 101 D C 0.667 176.971 176.300 0.008 0.000 0.966 101 D CA 0.190 54.195 54.000 0.008 0.000 0.868 101 D CB -0.138 40.665 40.800 0.005 0.000 0.943 101 D HN 0.384 nan 8.370 nan 0.000 0.514 102 L N 1.458 122.684 121.223 0.005 0.000 2.514 102 L HA 0.010 4.349 4.340 -0.000 0.000 0.280 102 L C 1.542 178.423 176.870 0.019 0.000 1.223 102 L CA 0.250 55.092 54.840 0.003 0.000 0.864 102 L CB 0.401 42.457 42.059 -0.005 0.000 1.118 102 L HN 0.083 nan 8.230 nan 0.000 0.494 103 T N -1.772 112.801 114.554 0.031 0.000 2.664 103 T HA 0.172 4.521 4.350 -0.000 0.000 0.232 103 T C 0.988 175.738 174.700 0.084 0.000 0.958 103 T CA -0.195 61.940 62.100 0.058 0.000 1.095 103 T CB 0.264 69.175 68.868 0.072 0.000 1.938 103 T HN 0.630 nan 8.240 nan 0.000 0.536 104 N N -0.666 118.112 118.700 0.131 0.000 2.424 104 N HA -0.005 4.734 4.740 -0.000 0.000 0.178 104 N C 0.076 175.781 175.510 0.324 0.000 1.060 104 N CA 0.016 53.176 53.050 0.183 0.000 0.901 104 N CB 0.372 38.961 38.487 0.169 0.000 0.979 104 N HN 0.764 nan 8.380 nan 0.000 0.451 105 W N 1.504 122.828 121.300 0.040 0.000 2.664 105 W HA 0.375 5.035 4.660 -0.000 0.000 0.314 105 W C -1.558 174.981 176.519 0.032 0.000 1.010 105 W CA -0.532 56.840 57.345 0.044 0.000 1.306 105 W CB 0.814 30.305 29.460 0.051 0.000 1.254 105 W HN -0.127 nan 8.180 nan 0.000 0.404 106 N N 7.308 125.736 118.700 -0.453 0.000 2.642 106 N HA 0.103 4.843 4.740 -0.000 0.000 0.308 106 N C -1.774 173.430 175.510 -0.511 0.000 1.914 106 N CA -0.963 51.860 53.050 -0.377 0.000 0.893 106 N CB 0.944 39.325 38.487 -0.177 0.000 1.322 106 N HN 0.262 nan 8.380 nan 0.000 0.490 107 P HA -0.143 nan 4.420 nan 0.000 0.216 107 P C 1.298 178.373 177.300 -0.376 0.000 1.153 107 P CA 1.095 63.824 63.100 -0.619 0.000 0.858 107 P CB 0.701 32.059 31.700 -0.569 0.000 0.789 108 V N 0.066 119.786 119.914 -0.324 0.000 2.581 108 V HA -0.091 4.029 4.120 -0.000 0.000 0.240 108 V C 2.918 178.958 176.094 -0.090 0.000 1.054 108 V CA 2.156 64.314 62.300 -0.237 0.000 1.076 108 V CB -1.733 29.913 31.823 -0.295 0.000 0.748 108 V HN 0.213 nan 8.190 nan 0.000 0.474 109 T N 0.443 114.923 114.554 -0.123 0.000 2.881 109 T HA -0.257 4.093 4.350 -0.000 0.000 0.270 109 T C 1.592 176.301 174.700 0.014 0.000 1.068 109 T CA 1.740 63.810 62.100 -0.051 0.000 1.131 109 T CB -0.522 68.299 68.868 -0.078 0.000 0.871 109 T HN 0.780 nan 8.240 nan 0.000 0.479 110 E N 1.466 121.635 120.200 -0.050 0.000 2.338 110 E HA -0.120 4.230 4.350 -0.000 0.000 0.197 110 E C 1.878 178.463 176.600 -0.025 0.000 1.007 110 E CA 0.705 57.077 56.400 -0.048 0.000 0.849 110 E CB -0.280 29.362 29.700 -0.098 0.000 0.774 110 E HN 0.513 nan 8.360 nan 0.000 0.506 111 K N -0.359 120.052 120.400 0.018 0.000 2.400 111 K HA 0.013 4.333 4.320 -0.000 0.000 0.194 111 K C 0.162 176.667 176.600 -0.157 0.000 1.033 111 K CA 0.435 56.689 56.287 -0.054 0.000 1.021 111 K CB 0.239 32.709 32.500 -0.050 0.000 0.808 111 K HN 0.190 nan 8.250 nan 0.000 0.505 112 Y N 0.356 120.609 120.300 -0.079 0.000 2.681 112 Y HA 0.148 4.697 4.550 -0.000 0.000 0.267 112 Y C 0.081 175.951 175.900 -0.050 0.000 1.166 112 Y CA -0.827 57.236 58.100 -0.061 0.000 1.209 112 Y CB 0.401 38.823 38.460 -0.063 0.000 1.161 112 Y HN -0.307 nan 8.280 nan 0.000 0.534 113 V N 0.867 120.807 119.914 0.044 0.000 2.529 113 V HA 0.266 4.386 4.120 -0.000 0.000 0.292 113 V C 1.257 177.353 176.094 0.003 0.000 1.028 113 V CA 1.304 63.615 62.300 0.019 0.000 1.074 113 V CB 0.351 32.172 31.823 -0.004 0.000 0.958 113 V HN 0.752 nan 8.190 nan 0.000 0.481 114 G N 3.790 112.598 108.800 0.012 0.000 2.176 114 G HA2 -0.274 3.685 3.960 -0.000 0.000 0.253 114 G HA3 -0.274 3.685 3.960 -0.000 0.000 0.253 114 G C 0.134 175.040 174.900 0.010 0.000 0.979 114 G CA 0.531 45.633 45.100 0.004 0.000 0.641 114 G HN 0.739 nan 8.290 nan 0.000 0.530 115 N N -1.048 117.672 118.700 0.034 0.000 3.294 115 N HA 0.755 5.494 4.740 -0.000 0.000 0.355 115 N C -0.002 175.562 175.510 0.090 0.000 1.497 115 N CA 0.034 53.116 53.050 0.054 0.000 0.707 115 N CB 1.394 39.908 38.487 0.045 0.000 1.732 115 N HN 0.332 nan 8.380 nan 0.000 0.640 116 T N -1.344 113.284 114.554 0.123 0.000 2.901 116 T HA 0.636 4.985 4.350 -0.000 0.000 0.293 116 T C -0.766 173.981 174.700 0.079 0.000 1.084 116 T CA -0.778 61.371 62.100 0.082 0.000 1.008 116 T CB 1.734 70.627 68.868 0.042 0.000 1.170 116 T HN 0.350 nan 8.240 nan 0.000 0.509 117 M N 1.835 121.413 119.600 -0.036 0.000 2.446 117 M HA 0.447 4.926 4.480 -0.000 0.000 0.294 117 M C 0.035 176.272 176.300 -0.105 0.000 1.158 117 M CA -0.836 54.376 55.300 -0.147 0.000 0.899 117 M CB 2.924 35.343 32.600 -0.303 0.000 1.687 117 M HN 1.012 nan 8.290 nan 0.000 0.455 118 T N -1.059 113.437 114.554 -0.097 0.000 2.816 118 T HA 0.427 4.777 4.350 -0.000 0.000 0.282 118 T C 1.083 175.721 174.700 -0.104 0.000 0.993 118 T CA -0.799 61.256 62.100 -0.075 0.000 0.994 118 T CB 0.784 69.630 68.868 -0.037 0.000 1.025 118 T HN 0.661 nan 8.240 nan 0.000 0.529 119 L N 0.802 121.957 121.223 -0.114 0.000 2.131 119 L HA -0.043 4.297 4.340 -0.000 0.000 0.210 119 L C 3.114 179.933 176.870 -0.084 0.000 1.092 119 L CA 1.505 56.257 54.840 -0.147 0.000 0.759 119 L CB -0.959 40.963 42.059 -0.228 0.000 0.903 119 L HN 0.951 nan 8.230 nan 0.000 0.435 120 A N -0.009 122.812 122.820 0.003 0.000 1.898 120 A HA -0.185 4.135 4.320 -0.000 0.000 0.216 120 A C 2.155 179.750 177.584 0.018 0.000 1.181 120 A CA 1.392 53.517 52.037 0.145 0.000 0.620 120 A CB -0.314 18.811 19.000 0.209 0.000 0.819 120 A HN 0.441 nan 8.150 nan 0.000 0.442 121 E N -0.119 120.048 120.200 -0.054 0.000 2.106 121 E HA -0.097 4.252 4.350 -0.000 0.000 0.192 121 E C 1.916 178.381 176.600 -0.224 0.000 0.984 121 E CA 0.952 57.272 56.400 -0.134 0.000 0.806 121 E CB -0.262 29.329 29.700 -0.182 0.000 0.750 121 E HN 0.607 nan 8.360 nan 0.000 0.458 122 L N 0.698 121.791 121.223 -0.216 0.000 2.056 122 L HA -0.153 4.187 4.340 -0.000 0.000 0.207 122 L C 2.541 179.248 176.870 -0.272 0.000 1.078 122 L CA 0.816 55.524 54.840 -0.220 0.000 0.749 122 L CB -0.268 41.688 42.059 -0.172 0.000 0.901 122 L HN 0.048 nan 8.230 nan 0.000 0.433 123 S N 0.040 115.525 115.700 -0.358 0.000 2.356 123 S HA -0.195 4.275 4.470 -0.000 0.000 0.223 123 S C 2.211 176.297 174.600 -0.857 0.000 1.032 123 S CA 1.283 59.128 58.200 -0.591 0.000 1.005 123 S CB -0.364 62.367 63.200 -0.782 0.000 0.867 123 S HN 0.495 nan 8.310 nan 0.000 0.449 124 A N 1.603 123.850 122.820 -0.956 0.000 1.908 124 A HA 0.041 4.361 4.320 -0.000 0.000 0.218 124 A C 2.359 179.749 177.584 -0.324 0.000 1.181 124 A CA 1.837 53.380 52.037 -0.823 0.000 0.627 124 A CB -1.122 17.659 19.000 -0.365 0.000 0.818 124 A HN 0.528 nan 8.150 nan 0.000 0.445 125 A N -1.701 120.989 122.820 -0.217 0.000 1.933 125 A HA -0.102 4.218 4.320 -0.000 0.000 0.218 125 A C 2.373 179.947 177.584 -0.016 0.000 1.175 125 A CA 2.364 54.361 52.037 -0.066 0.000 0.628 125 A CB -1.145 17.764 19.000 -0.153 0.000 0.814 125 A HN 0.469 nan 8.150 nan 0.000 0.444 126 T N -0.885 113.605 114.554 -0.107 0.000 2.904 126 T HA 0.054 4.404 4.350 -0.000 0.000 0.267 126 T C 1.726 176.402 174.700 -0.040 0.000 1.059 126 T CA 1.236 63.306 62.100 -0.049 0.000 1.137 126 T CB -0.327 68.496 68.868 -0.075 0.000 0.879 126 T HN 0.353 nan 8.240 nan 0.000 0.467 127 L N 0.051 121.196 121.223 -0.131 0.000 2.162 127 L HA 0.095 4.435 4.340 -0.000 0.000 0.205 127 L C 2.748 179.590 176.870 -0.047 0.000 1.086 127 L CA 1.014 55.800 54.840 -0.089 0.000 0.778 127 L CB -0.279 41.690 42.059 -0.151 0.000 0.928 127 L HN 0.275 nan 8.230 nan 0.000 0.446 128 Q N -1.600 118.166 119.800 -0.057 0.000 2.376 128 Q HA -0.012 4.327 4.340 -0.000 0.000 0.206 128 Q C 0.695 176.517 176.000 -0.297 0.000 0.921 128 Q CA 0.816 56.541 55.803 -0.128 0.000 0.911 128 Q CB 0.480 29.160 28.738 -0.098 0.000 1.032 128 Q HN 0.479 nan 8.270 nan 0.000 0.510 129 Y N -1.135 119.190 120.300 0.042 0.000 2.563 129 Y HA 0.257 4.807 4.550 -0.000 0.000 0.250 129 Y C 0.555 176.603 175.900 0.247 0.000 1.126 129 Y CA -0.355 57.824 58.100 0.132 0.000 1.231 129 Y CB 1.229 39.735 38.460 0.076 0.000 1.288 129 Y HN -0.170 nan 8.280 nan 0.000 0.537 130 S N 1.635 117.482 115.700 0.246 0.000 3.581 130 S HA -0.224 4.246 4.470 -0.000 0.000 0.354 130 S C -0.112 174.703 174.600 0.360 0.000 1.059 130 S CA 0.617 58.955 58.200 0.229 0.000 1.060 130 S CB -1.207 62.090 63.200 0.161 0.000 0.908 130 S HN 0.569 nan 8.310 nan 0.000 0.475 131 D N 0.809 121.348 120.400 0.232 0.000 2.382 131 D HA 0.101 4.740 4.640 -0.000 0.000 0.259 131 D C 1.284 177.652 176.300 0.113 0.000 1.224 131 D CA -0.077 53.992 54.000 0.116 0.000 0.894 131 D CB 0.394 41.178 40.800 -0.028 0.000 1.127 131 D HN 0.369 nan 8.370 nan 0.000 0.487 132 N N 2.037 120.835 118.700 0.162 0.000 2.188 132 N HA -0.111 4.629 4.740 -0.000 0.000 0.184 132 N C 1.534 177.078 175.510 0.056 0.000 1.018 132 N CA 1.014 54.138 53.050 0.122 0.000 0.858 132 N CB -0.092 38.493 38.487 0.164 0.000 0.989 132 N HN 0.427 nan 8.380 nan 0.000 0.426 133 T N 0.626 115.194 114.554 0.024 0.000 2.821 133 T HA -0.020 4.330 4.350 -0.000 0.000 0.267 133 T C 1.911 176.600 174.700 -0.018 0.000 1.046 133 T CA 1.195 63.295 62.100 -0.000 0.000 1.139 133 T CB -0.263 68.593 68.868 -0.020 0.000 0.871 133 T HN 0.308 nan 8.240 nan 0.000 0.454 134 A N 1.574 124.372 122.820 -0.037 0.000 1.902 134 A HA -0.073 4.247 4.320 -0.000 0.000 0.217 134 A C 2.236 179.796 177.584 -0.040 0.000 1.181 134 A CA 1.871 53.870 52.037 -0.063 0.000 0.623 134 A CB -0.672 18.272 19.000 -0.094 0.000 0.818 134 A HN 0.433 nan 8.150 nan 0.000 0.443 135 M N 0.769 120.363 119.600 -0.010 0.000 2.065 135 M HA -0.166 4.314 4.480 -0.000 0.000 0.259 135 M C 1.387 177.696 176.300 0.014 0.000 1.069 135 M CA 2.189 57.493 55.300 0.007 0.000 1.110 135 M CB -0.878 31.743 32.600 0.034 0.000 1.328 135 M HN 0.371 nan 8.290 nan 0.000 0.405 136 N N 0.238 118.949 118.700 0.019 0.000 2.223 136 N HA -0.135 4.605 4.740 -0.000 0.000 0.185 136 N C 1.558 177.079 175.510 0.018 0.000 1.016 136 N CA 1.098 54.161 53.050 0.022 0.000 0.863 136 N CB -0.350 38.151 38.487 0.023 0.000 0.983 136 N HN 0.374 nan 8.380 nan 0.000 0.429 137 K N 0.928 121.331 120.400 0.004 0.000 2.057 137 K HA 0.018 4.338 4.320 -0.000 0.000 0.207 137 K C 2.133 178.749 176.600 0.027 0.000 1.049 137 K CA 0.495 56.785 56.287 0.005 0.000 0.931 137 K CB -0.556 31.929 32.500 -0.026 0.000 0.714 137 K HN 0.266 nan 8.250 nan 0.000 0.440 138 L N 0.648 121.877 121.223 0.011 0.000 2.046 138 L HA -0.148 4.192 4.340 -0.000 0.000 0.208 138 L C 2.471 179.384 176.870 0.071 0.000 1.077 138 L CA 0.925 55.786 54.840 0.035 0.000 0.747 138 L CB -0.549 41.506 42.059 -0.006 0.000 0.896 138 L HN 0.089 nan 8.230 nan 0.000 0.432 139 L N -0.235 121.016 121.223 0.046 0.000 2.046 139 L HA -0.208 4.131 4.340 -0.000 0.000 0.208 139 L C 2.922 179.813 176.870 0.035 0.000 1.077 139 L CA 1.226 56.092 54.840 0.043 0.000 0.747 139 L CB -0.781 41.302 42.059 0.041 0.000 0.896 139 L HN 0.249 nan 8.230 nan 0.000 0.432 140 A N -0.408 122.436 122.820 0.040 0.000 1.902 140 A HA -0.306 4.014 4.320 -0.000 0.000 0.217 140 A C 2.129 179.729 177.584 0.028 0.000 1.181 140 A CA 2.038 54.093 52.037 0.030 0.000 0.623 140 A CB -0.877 18.144 19.000 0.035 0.000 0.818 140 A HN 0.555 nan 8.150 nan 0.000 0.443 141 H N -0.182 118.875 119.070 -0.022 0.000 2.387 141 H HA 0.031 4.586 4.556 -0.000 0.000 0.299 141 H C 1.534 176.839 175.328 -0.038 0.000 1.090 141 H CA 1.874 57.903 56.048 -0.032 0.000 1.332 141 H CB -0.242 29.495 29.762 -0.041 0.000 1.386 141 H HN 0.367 nan 8.280 nan 0.000 0.516 142 L N -0.990 120.158 121.223 -0.125 0.000 2.478 142 L HA 0.145 4.485 4.340 -0.000 0.000 0.223 142 L C 1.666 178.465 176.870 -0.117 0.000 1.140 142 L CA 0.648 55.396 54.840 -0.154 0.000 0.842 142 L CB 0.098 42.136 42.059 -0.035 0.000 0.953 142 L HN 0.675 nan 8.230 nan 0.000 0.452 143 G N -0.457 108.293 108.800 -0.084 0.000 2.131 143 G HA2 0.011 3.971 3.960 -0.000 0.000 0.223 143 G HA3 0.011 3.971 3.960 -0.000 0.000 0.223 143 G C 0.486 175.378 174.900 -0.012 0.000 0.990 143 G CA -0.136 44.934 45.100 -0.050 0.000 0.671 143 G HN 0.850 nan 8.290 nan 0.000 0.521 144 G N -1.712 107.090 108.800 0.003 0.000 2.515 144 G HA2 0.342 4.302 3.960 -0.000 0.000 0.686 144 G HA3 0.342 4.302 3.960 -0.000 0.000 0.686 144 G C -1.202 173.724 174.900 0.044 0.000 1.274 144 G CA 0.120 45.234 45.100 0.022 0.000 0.874 144 G HN 0.421 nan 8.290 nan 0.000 0.631 145 P HA -0.049 nan 4.420 nan 0.000 0.216 145 P C 2.090 179.451 177.300 0.102 0.000 1.150 145 P CA 2.217 65.366 63.100 0.082 0.000 0.843 145 P CB -0.034 31.699 31.700 0.056 0.000 0.787 146 G N -0.392 108.452 108.800 0.073 0.000 2.450 146 G HA2 -0.258 3.701 3.960 -0.000 0.000 0.220 146 G HA3 -0.258 3.701 3.960 -0.000 0.000 0.220 146 G C 1.521 176.478 174.900 0.095 0.000 1.130 146 G CA 0.627 45.773 45.100 0.078 0.000 0.760 146 G HN 0.264 nan 8.290 nan 0.000 0.557 147 N N 0.221 118.970 118.700 0.082 0.000 2.331 147 N HA -0.058 4.682 4.740 -0.000 0.000 0.180 147 N C 2.258 177.847 175.510 0.132 0.000 1.019 147 N CA 0.817 53.916 53.050 0.081 0.000 0.881 147 N CB 0.039 38.546 38.487 0.034 0.000 0.972 147 N HN 0.227 nan 8.380 nan 0.000 0.435 148 V N 1.005 121.016 119.914 0.162 0.000 2.453 148 V HA -0.127 3.993 4.120 -0.000 0.000 0.247 148 V C 2.198 178.468 176.094 0.293 0.000 1.048 148 V CA 1.495 63.931 62.300 0.226 0.000 1.049 148 V CB -0.830 31.152 31.823 0.265 0.000 0.672 148 V HN 0.276 nan 8.190 nan 0.000 0.457 149 T N 0.723 115.472 114.554 0.325 0.000 2.746 149 T HA -0.162 4.188 4.350 -0.000 0.000 0.267 149 T C 2.122 176.939 174.700 0.195 0.000 1.039 149 T CA 1.655 63.962 62.100 0.345 0.000 1.142 149 T CB -0.435 68.577 68.868 0.240 0.000 0.866 149 T HN 0.557 nan 8.240 nan 0.000 0.444 150 A N 1.309 124.222 122.820 0.155 0.000 1.883 150 A HA -0.088 4.232 4.320 -0.000 0.000 0.217 150 A C 2.018 179.669 177.584 0.113 0.000 1.186 150 A CA 1.595 53.700 52.037 0.113 0.000 0.624 150 A CB -1.038 18.024 19.000 0.103 0.000 0.822 150 A HN 0.480 nan 8.150 nan 0.000 0.444 151 F N 1.152 121.102 119.950 -0.001 0.000 2.095 151 F HA -0.101 4.426 4.527 -0.000 0.000 0.298 151 F C 2.504 178.262 175.800 -0.070 0.000 1.104 151 F CA 1.095 59.074 58.000 -0.034 0.000 1.232 151 F CB -0.695 38.276 39.000 -0.048 0.000 0.987 151 F HN 0.255 nan 8.300 nan 0.000 0.475 152 A N 1.071 123.750 122.820 -0.235 0.000 1.883 152 A HA -0.213 4.107 4.320 -0.000 0.000 0.217 152 A C 2.351 179.789 177.584 -0.244 0.000 1.186 152 A CA 1.738 53.550 52.037 -0.376 0.000 0.624 152 A CB -0.675 18.147 19.000 -0.297 0.000 0.822 152 A HN 0.370 nan 8.150 nan 0.000 0.444 153 R N 0.398 120.838 120.500 -0.100 0.000 2.096 153 R HA -0.105 4.234 4.340 -0.000 0.000 0.235 153 R C 2.521 178.758 176.300 -0.106 0.000 1.127 153 R CA 1.612 57.675 56.100 -0.061 0.000 0.968 153 R CB -1.188 29.111 30.300 -0.001 0.000 0.861 153 R HN 0.757 nan 8.270 nan 0.000 0.440 154 S N 1.223 116.835 115.700 -0.147 0.000 2.442 154 S HA -0.087 4.383 4.470 -0.000 0.000 0.236 154 S C 1.845 176.325 174.600 -0.201 0.000 1.007 154 S CA 1.052 59.170 58.200 -0.137 0.000 0.965 154 S CB -0.488 62.662 63.200 -0.083 0.000 0.773 154 S HN 0.542 nan 8.310 nan 0.000 0.504 155 I N -3.033 117.344 120.570 -0.320 0.000 3.891 155 I HA 0.610 4.780 4.170 -0.000 0.000 0.331 155 I C 1.197 177.211 176.117 -0.171 0.000 1.406 155 I CA 0.031 61.166 61.300 -0.276 0.000 1.139 155 I CB -0.340 37.412 38.000 -0.412 0.000 1.056 155 I HN 0.326 nan 8.210 nan 0.000 0.399 156 G N 1.572 110.294 108.800 -0.130 0.000 2.141 156 G HA2 -0.274 3.686 3.960 -0.000 0.000 0.242 156 G HA3 -0.274 3.686 3.960 -0.000 0.000 0.242 156 G C -0.216 174.646 174.900 -0.063 0.000 0.982 156 G CA 0.309 45.362 45.100 -0.078 0.000 0.662 156 G HN 0.587 nan 8.290 nan 0.000 0.527 157 D N 1.197 121.548 120.400 -0.082 0.000 2.428 157 D HA 0.480 5.119 4.640 -0.000 0.000 0.221 157 D C 1.696 178.007 176.300 0.020 0.000 1.123 157 D CA 0.420 54.402 54.000 -0.030 0.000 0.869 157 D CB 0.628 41.395 40.800 -0.055 0.000 1.032 157 D HN 0.250 nan 8.370 nan 0.000 0.506 158 T N -0.347 114.227 114.554 0.034 0.000 3.086 158 T HA 0.059 4.409 4.350 -0.000 0.000 0.250 158 T C 1.288 176.031 174.700 0.072 0.000 1.074 158 T CA 0.094 62.222 62.100 0.047 0.000 0.988 158 T CB 0.293 69.177 68.868 0.026 0.000 0.988 158 T HN 0.186 nan 8.240 nan 0.000 0.530 159 T N 0.969 115.583 114.554 0.101 0.000 3.004 159 T HA 0.282 4.632 4.350 -0.000 0.000 0.243 159 T C 0.247 175.034 174.700 0.145 0.000 1.020 159 T CA -0.449 61.714 62.100 0.106 0.000 1.145 159 T CB -0.325 68.607 68.868 0.107 0.000 0.876 159 T HN 0.450 nan 8.240 nan 0.000 0.449 160 F N 4.900 124.873 119.950 0.038 0.000 2.629 160 F HA 0.206 4.733 4.527 -0.000 0.000 0.369 160 F C 0.573 176.397 175.800 0.041 0.000 1.125 160 F CA -0.382 57.648 58.000 0.050 0.000 1.330 160 F CB 0.348 39.379 39.000 0.051 0.000 1.071 160 F HN 0.097 nan 8.300 nan 0.000 0.595 161 R N 5.769 125.935 120.500 -0.557 0.000 2.536 161 R HA 0.633 4.972 4.340 -0.000 0.000 0.269 161 R C -2.545 173.440 176.300 -0.525 0.000 1.113 161 R CA -1.165 54.754 56.100 -0.301 0.000 0.948 161 R CB 1.065 31.297 30.300 -0.115 0.000 1.237 161 R HN 0.635 nan 8.270 nan 0.000 0.441 162 L N 2.578 123.667 121.223 -0.223 0.000 2.333 162 L HA 0.469 4.809 4.340 -0.000 0.000 0.280 162 L C -0.408 176.444 176.870 -0.031 0.000 1.004 162 L CA 0.074 54.836 54.840 -0.130 0.000 0.820 162 L CB 1.804 43.911 42.059 0.081 0.000 1.247 162 L HN 0.857 nan 8.230 nan 0.000 0.416 163 D N 3.115 123.489 120.400 -0.044 0.000 2.482 163 D HA 0.182 4.822 4.640 -0.000 0.000 0.251 163 D C 0.291 176.589 176.300 -0.003 0.000 1.073 163 D CA 0.216 54.205 54.000 -0.018 0.000 0.892 163 D CB 1.110 41.890 40.800 -0.034 0.000 1.202 163 D HN 0.428 nan 8.370 nan 0.000 0.496 164 R N 0.774 121.272 120.500 -0.004 0.000 2.930 164 R HA 0.431 4.771 4.340 -0.000 0.000 0.257 164 R C -0.046 176.265 176.300 0.018 0.000 1.107 164 R CA -0.752 55.352 56.100 0.007 0.000 0.999 164 R CB 2.094 32.397 30.300 0.003 0.000 1.209 164 R HN -0.100 nan 8.270 nan 0.000 0.486 165 K N 0.125 120.538 120.400 0.023 0.000 2.416 165 K HA 0.354 4.673 4.320 -0.000 0.000 0.244 165 K C -0.513 176.107 176.600 0.033 0.000 1.044 165 K CA -0.908 55.397 56.287 0.030 0.000 0.972 165 K CB 0.577 33.094 32.500 0.029 0.000 1.286 165 K HN 0.151 nan 8.250 nan 0.000 0.500 166 E N 1.458 121.682 120.200 0.039 0.000 2.354 166 E HA 0.079 4.428 4.350 -0.000 0.000 0.269 166 E C -1.768 174.861 176.600 0.047 0.000 1.036 166 E CA -2.010 54.419 56.400 0.048 0.000 0.876 166 E CB 1.127 30.862 29.700 0.059 0.000 1.009 166 E HN 0.485 nan 8.360 nan 0.000 0.416 167 P HA 0.145 nan 4.420 nan 0.000 0.267 167 P C 0.334 177.662 177.300 0.047 0.000 1.289 167 P CA 0.195 63.330 63.100 0.058 0.000 0.866 167 P CB 0.542 32.286 31.700 0.072 0.000 1.309 168 E N 0.933 121.155 120.200 0.038 0.000 2.219 168 E HA -0.165 4.184 4.350 -0.000 0.000 0.198 168 E C 1.653 178.267 176.600 0.024 0.000 0.998 168 E CA 1.151 57.570 56.400 0.031 0.000 0.818 168 E CB -0.642 29.073 29.700 0.023 0.000 0.741 168 E HN 0.293 nan 8.360 nan 0.000 0.477 169 L N -1.136 120.099 121.223 0.019 0.000 2.549 169 L HA -0.015 4.325 4.340 -0.000 0.000 0.229 169 L C 0.671 177.544 176.870 0.004 0.000 1.158 169 L CA 1.403 56.245 54.840 0.004 0.000 0.842 169 L CB -0.432 41.628 42.059 0.001 0.000 0.952 169 L HN -0.097 nan 8.230 nan 0.000 0.452 170 N N -0.564 118.151 118.700 0.026 0.000 2.268 170 N HA -0.003 4.737 4.740 -0.000 0.000 0.204 170 N C 1.398 176.950 175.510 0.069 0.000 1.124 170 N CA 0.609 53.682 53.050 0.038 0.000 0.838 170 N CB 0.076 38.594 38.487 0.051 0.000 0.994 170 N HN 0.549 nan 8.380 nan 0.000 0.489 171 T N -1.888 112.704 114.554 0.063 0.000 2.833 171 T HA -0.062 4.287 4.350 -0.000 0.000 0.269 171 T C 1.513 176.307 174.700 0.158 0.000 1.054 171 T CA 0.672 62.836 62.100 0.106 0.000 1.135 171 T CB -0.381 68.533 68.868 0.078 0.000 0.869 171 T HN 0.205 nan 8.240 nan 0.000 0.466 172 A N 0.948 123.806 122.820 0.063 0.000 2.748 172 A HA -0.147 4.173 4.320 -0.000 0.000 0.297 172 A C 0.400 177.895 177.584 -0.148 0.000 1.508 172 A CA 0.664 52.705 52.037 0.006 0.000 0.799 172 A CB -2.699 16.354 19.000 0.089 0.000 1.011 172 A HN 0.767 nan 8.150 nan 0.000 0.500 173 I N 0.361 120.828 120.570 -0.170 0.000 2.598 173 I HA 0.139 4.309 4.170 -0.000 0.000 0.284 173 I C -1.723 174.125 176.117 -0.448 0.000 1.140 173 I CA -1.555 59.509 61.300 -0.393 0.000 1.420 173 I CB 0.370 38.283 38.000 -0.146 0.000 1.387 173 I HN 0.129 nan 8.210 nan 0.000 0.553 174 P HA 0.039 nan 4.420 nan 0.000 0.264 174 P C 0.834 177.975 177.300 -0.265 0.000 1.193 174 P CA 0.655 63.505 63.100 -0.418 0.000 0.763 174 P CB 0.661 32.113 31.700 -0.413 0.000 0.810 175 G N 2.036 110.703 108.800 -0.220 0.000 2.225 175 G HA2 -0.223 3.737 3.960 -0.000 0.000 0.254 175 G HA3 -0.223 3.737 3.960 -0.000 0.000 0.254 175 G C 0.156 174.974 174.900 -0.136 0.000 0.988 175 G CA -0.012 44.992 45.100 -0.160 0.000 0.625 175 G HN 0.631 nan 8.290 nan 0.000 0.527 176 D N 0.843 121.155 120.400 -0.148 0.000 2.277 176 D HA 0.428 5.068 4.640 -0.000 0.000 0.249 176 D C 1.276 177.510 176.300 -0.110 0.000 1.134 176 D CA -0.271 53.661 54.000 -0.113 0.000 0.863 176 D CB 0.657 41.393 40.800 -0.107 0.000 1.143 176 D HN 0.450 nan 8.370 nan 0.000 0.458 177 E N 2.263 122.410 120.200 -0.089 0.000 2.478 177 E HA 0.034 4.384 4.350 -0.000 0.000 0.194 177 E C 0.269 176.818 176.600 -0.086 0.000 1.045 177 E CA -0.041 56.308 56.400 -0.085 0.000 0.868 177 E CB 0.471 30.131 29.700 -0.067 0.000 0.885 177 E HN 0.271 nan 8.360 nan 0.000 0.505 178 R N 2.096 122.548 120.500 -0.080 0.000 2.570 178 R HA -0.038 4.302 4.340 -0.000 0.000 0.277 178 R C -0.254 175.984 176.300 -0.104 0.000 1.039 178 R CA 0.344 56.396 56.100 -0.080 0.000 1.065 178 R CB 0.165 30.430 30.300 -0.058 0.000 0.964 178 R HN 0.096 nan 8.270 nan 0.000 0.428 179 D N 0.862 121.181 120.400 -0.136 0.000 2.697 179 D HA -0.161 4.479 4.640 -0.000 0.000 0.238 179 D C -0.196 175.985 176.300 -0.198 0.000 1.152 179 D CA 1.693 55.584 54.000 -0.182 0.000 0.666 179 D CB -0.899 39.831 40.800 -0.115 0.000 1.037 179 D HN 0.746 nan 8.370 nan 0.000 0.423 180 T N -3.769 110.658 114.554 -0.212 0.000 2.864 180 T HA 0.790 5.139 4.350 -0.000 0.000 0.289 180 T C -0.083 174.543 174.700 -0.124 0.000 1.082 180 T CA -0.452 61.561 62.100 -0.144 0.000 1.009 180 T CB 3.681 72.496 68.868 -0.090 0.000 1.234 180 T HN 0.077 nan 8.240 nan 0.000 0.526 181 T N -0.254 114.317 114.554 0.029 0.000 2.677 181 T HA 0.625 4.975 4.350 -0.000 0.000 0.305 181 T C -1.321 173.538 174.700 0.265 0.000 1.569 181 T CA -0.204 61.977 62.100 0.135 0.000 0.984 181 T CB 1.113 70.110 68.868 0.215 0.000 1.629 181 T HN 1.320 nan 8.240 nan 0.000 0.494 182 S N 1.152 117.002 115.700 0.250 0.000 2.651 182 S HA 0.603 5.073 4.470 -0.000 0.000 0.291 182 S C -2.165 172.562 174.600 0.211 0.000 1.141 182 S CA -1.200 57.163 58.200 0.272 0.000 1.027 182 S CB 1.471 64.773 63.200 0.170 0.000 1.043 182 S HN 0.477 nan 8.310 nan 0.000 0.530 183 P HA -0.069 nan 4.420 nan 0.000 0.215 183 P C 1.561 178.811 177.300 -0.084 0.000 1.153 183 P CA 0.455 63.472 63.100 -0.138 0.000 0.853 183 P CB 0.024 31.615 31.700 -0.181 0.000 0.788 184 L N -0.411 120.808 121.223 -0.007 0.000 2.056 184 L HA -0.028 4.312 4.340 -0.000 0.000 0.207 184 L C 2.202 179.076 176.870 0.006 0.000 1.078 184 L CA 1.878 56.713 54.840 -0.008 0.000 0.749 184 L CB -1.558 40.508 42.059 0.011 0.000 0.901 184 L HN -0.134 nan 8.230 nan 0.000 0.433 185 A N -1.010 121.836 122.820 0.044 0.000 1.902 185 A HA -0.244 4.075 4.320 -0.000 0.000 0.217 185 A C 2.292 179.913 177.584 0.061 0.000 1.181 185 A CA 2.118 54.191 52.037 0.060 0.000 0.623 185 A CB -0.635 18.427 19.000 0.103 0.000 0.818 185 A HN 0.499 nan 8.150 nan 0.000 0.443 186 M N -0.024 119.620 119.600 0.074 0.000 2.200 186 M HA 0.091 4.571 4.480 -0.000 0.000 0.265 186 M C 2.115 178.410 176.300 -0.009 0.000 1.066 186 M CA 1.378 56.721 55.300 0.070 0.000 1.127 186 M CB -0.617 32.041 32.600 0.096 0.000 1.379 186 M HN 0.373 nan 8.290 nan 0.000 0.420 187 A N -0.086 122.701 122.820 -0.054 0.000 1.902 187 A HA -0.189 4.131 4.320 -0.000 0.000 0.217 187 A C 2.184 179.737 177.584 -0.052 0.000 1.181 187 A CA 1.874 53.867 52.037 -0.073 0.000 0.623 187 A CB -0.607 18.340 19.000 -0.088 0.000 0.818 187 A HN 0.557 nan 8.150 nan 0.000 0.443 188 K N -0.198 120.181 120.400 -0.036 0.000 2.057 188 K HA -0.069 4.251 4.320 -0.000 0.000 0.207 188 K C 2.374 178.952 176.600 -0.037 0.000 1.049 188 K CA 1.509 57.776 56.287 -0.035 0.000 0.931 188 K CB -0.205 32.280 32.500 -0.025 0.000 0.714 188 K HN 0.413 nan 8.250 nan 0.000 0.440 189 S N 1.387 117.068 115.700 -0.031 0.000 2.368 189 S HA -0.108 4.362 4.470 -0.000 0.000 0.224 189 S C 1.812 176.395 174.600 -0.028 0.000 1.029 189 S CA 0.806 58.978 58.200 -0.046 0.000 0.988 189 S CB -0.197 62.968 63.200 -0.058 0.000 0.838 189 S HN 0.166 nan 8.310 nan 0.000 0.462 190 L N 2.275 123.490 121.223 -0.014 0.000 2.083 190 L HA -0.020 4.319 4.340 -0.000 0.000 0.209 190 L C 2.286 179.147 176.870 -0.015 0.000 1.083 190 L CA 1.707 56.546 54.840 -0.002 0.000 0.752 190 L CB -0.551 41.502 42.059 -0.011 0.000 0.899 190 L HN 0.166 nan 8.230 nan 0.000 0.433 191 R N -0.414 120.063 120.500 -0.039 0.000 2.073 191 R HA -0.177 4.163 4.340 -0.000 0.000 0.234 191 R C 2.323 178.607 176.300 -0.025 0.000 1.134 191 R CA 1.734 57.806 56.100 -0.047 0.000 0.952 191 R CB -0.163 30.101 30.300 -0.061 0.000 0.850 191 R HN 0.339 nan 8.270 nan 0.000 0.433 192 K N 0.311 120.695 120.400 -0.027 0.000 2.063 192 K HA -0.148 4.171 4.320 -0.000 0.000 0.208 192 K C 2.142 178.743 176.600 0.001 0.000 1.048 192 K CA 1.649 57.923 56.287 -0.023 0.000 0.928 192 K CB -0.155 32.317 32.500 -0.046 0.000 0.713 192 K HN 0.243 nan 8.250 nan 0.000 0.442 193 L N 0.343 121.575 121.223 0.014 0.000 2.109 193 L HA -0.133 4.206 4.340 -0.000 0.000 0.207 193 L C 2.641 179.550 176.870 0.065 0.000 1.086 193 L CA 1.533 56.407 54.840 0.056 0.000 0.760 193 L CB -0.657 41.453 42.059 0.084 0.000 0.910 193 L HN 0.391 nan 8.230 nan 0.000 0.437 194 T N -3.704 110.885 114.554 0.058 0.000 3.039 194 T HA 0.115 4.464 4.350 -0.000 0.000 0.250 194 T C 1.575 176.329 174.700 0.088 0.000 1.052 194 T CA 0.281 62.432 62.100 0.086 0.000 1.125 194 T CB 0.094 69.023 68.868 0.103 0.000 0.908 194 T HN 0.190 nan 8.240 nan 0.000 0.473 195 L N -0.002 121.251 121.223 0.049 0.000 2.749 195 L HA 0.488 4.828 4.340 -0.000 0.000 0.242 195 L C 1.863 178.749 176.870 0.026 0.000 1.103 195 L CA -0.082 54.787 54.840 0.047 0.000 0.906 195 L CB 0.051 42.117 42.059 0.013 0.000 1.228 195 L HN 0.391 nan 8.230 nan 0.000 0.517 196 G N -0.549 108.260 108.800 0.015 0.000 2.714 196 G HA2 0.082 4.042 3.960 -0.000 0.000 0.197 196 G HA3 0.082 4.042 3.960 -0.000 0.000 0.197 196 G C -0.074 174.834 174.900 0.013 0.000 1.449 196 G CA -0.061 45.042 45.100 0.006 0.000 1.065 196 G HN 0.029 nan 8.290 nan 0.000 0.575 197 D N -0.198 120.207 120.400 0.007 0.000 2.479 197 D HA 0.225 4.865 4.640 -0.000 0.000 0.218 197 D C 2.020 178.331 176.300 0.018 0.000 1.177 197 D CA 0.355 54.362 54.000 0.012 0.000 0.830 197 D CB 0.856 41.660 40.800 0.006 0.000 1.014 197 D HN 0.291 nan 8.370 nan 0.000 0.503 198 A N 0.423 123.252 122.820 0.015 0.000 2.024 198 A HA -0.028 4.292 4.320 -0.000 0.000 0.220 198 A C 1.090 178.726 177.584 0.087 0.000 1.164 198 A CA 0.927 52.976 52.037 0.020 0.000 0.643 198 A CB 0.007 18.999 19.000 -0.012 0.000 0.806 198 A HN 0.195 nan 8.150 nan 0.000 0.451 199 L N -1.980 119.292 121.223 0.081 0.000 2.354 199 L HA 0.665 5.004 4.340 -0.000 0.000 0.264 199 L C 0.289 177.190 176.870 0.050 0.000 1.008 199 L CA -0.943 53.950 54.840 0.088 0.000 0.819 199 L CB 1.964 44.078 42.059 0.090 0.000 1.339 199 L HN 0.152 nan 8.230 nan 0.000 0.420 200 A N 0.687 123.532 122.820 0.041 0.000 2.287 200 A HA 0.528 4.848 4.320 -0.000 0.000 0.273 200 A C 1.220 178.808 177.584 0.008 0.000 1.091 200 A CA 0.322 52.372 52.037 0.023 0.000 0.817 200 A CB 0.508 19.521 19.000 0.021 0.000 1.069 200 A HN 0.953 nan 8.150 nan 0.000 0.492 201 G N 0.880 109.681 108.800 0.000 0.000 2.732 201 G HA2 -0.265 3.695 3.960 -0.000 0.000 0.222 201 G HA3 -0.265 3.695 3.960 -0.000 0.000 0.222 201 G C -0.603 174.280 174.900 -0.029 0.000 1.203 201 G CA 1.863 46.956 45.100 -0.011 0.000 0.780 201 G HN 0.609 nan 8.290 nan 0.000 0.621 202 P HA -0.089 nan 4.420 nan 0.000 0.215 202 P C 1.918 179.167 177.300 -0.086 0.000 1.157 202 P CA 1.645 64.709 63.100 -0.060 0.000 0.868 202 P CB -0.075 31.598 31.700 -0.046 0.000 0.788 203 Q N -1.023 118.741 119.800 -0.060 0.000 2.079 203 Q HA -0.115 4.225 4.340 -0.000 0.000 0.200 203 Q C 2.302 178.261 176.000 -0.068 0.000 0.974 203 Q CA 1.388 57.150 55.803 -0.069 0.000 0.840 203 Q CB -0.743 27.986 28.738 -0.014 0.000 0.898 203 Q HN 0.157 nan 8.270 nan 0.000 0.430 204 R N -0.020 120.462 120.500 -0.029 0.000 2.081 204 R HA -0.101 4.239 4.340 -0.000 0.000 0.235 204 R C 1.977 178.254 176.300 -0.037 0.000 1.131 204 R CA 1.375 57.471 56.100 -0.006 0.000 0.960 204 R CB -0.302 30.007 30.300 0.014 0.000 0.856 204 R HN 0.289 nan 8.270 nan 0.000 0.436 205 A N 0.188 122.965 122.820 -0.073 0.000 1.969 205 A HA -0.195 4.125 4.320 -0.000 0.000 0.218 205 A C 2.017 179.489 177.584 -0.186 0.000 1.169 205 A CA 1.424 53.399 52.037 -0.103 0.000 0.635 205 A CB -0.409 18.530 19.000 -0.103 0.000 0.810 205 A HN 0.426 nan 8.150 nan 0.000 0.445 206 Q N -0.623 119.008 119.800 -0.280 0.000 2.123 206 Q HA -0.062 4.278 4.340 -0.000 0.000 0.199 206 Q C 1.810 177.464 176.000 -0.576 0.000 0.966 206 Q CA 1.504 56.962 55.803 -0.575 0.000 0.845 206 Q CB -0.464 27.836 28.738 -0.729 0.000 0.907 206 Q HN 0.482 nan 8.270 nan 0.000 0.439 207 L N -0.593 120.495 121.223 -0.224 0.000 2.056 207 L HA -0.066 4.274 4.340 -0.000 0.000 0.207 207 L C 2.050 178.984 176.870 0.108 0.000 1.078 207 L CA 1.456 56.334 54.840 0.063 0.000 0.749 207 L CB -0.734 41.395 42.059 0.117 0.000 0.901 207 L HN 0.138 nan 8.230 nan 0.000 0.433 208 V N -0.023 119.920 119.914 0.047 0.000 2.295 208 V HA -0.317 3.803 4.120 -0.000 0.000 0.246 208 V C 2.337 178.466 176.094 0.058 0.000 1.049 208 V CA 2.048 64.406 62.300 0.097 0.000 1.024 208 V CB -0.732 31.136 31.823 0.076 0.000 0.648 208 V HN 0.599 nan 8.190 nan 0.000 0.447 209 D N -1.234 119.139 120.400 -0.044 0.000 2.149 209 D HA -0.228 4.411 4.640 -0.000 0.000 0.198 209 D C 1.971 178.326 176.300 0.092 0.000 0.990 209 D CA 1.434 55.406 54.000 -0.046 0.000 0.839 209 D CB -0.109 40.598 40.800 -0.156 0.000 0.948 209 D HN 0.463 nan 8.370 nan 0.000 0.460 210 W N 0.565 121.880 121.300 0.024 0.000 2.381 210 W HA 0.005 4.665 4.660 -0.000 0.000 0.301 210 W C 2.200 178.738 176.519 0.032 0.000 1.205 210 W CA 0.414 57.775 57.345 0.027 0.000 1.285 210 W CB -1.029 28.448 29.460 0.029 0.000 1.133 210 W HN 0.152 nan 8.180 nan 0.000 0.521 211 L N 0.097 121.490 121.223 0.284 0.000 2.093 211 L HA -0.195 4.145 4.340 -0.000 0.000 0.208 211 L C 2.329 179.290 176.870 0.152 0.000 1.085 211 L CA 1.314 56.269 54.840 0.192 0.000 0.755 211 L CB -0.733 41.441 42.059 0.191 0.000 0.904 211 L HN -0.114 nan 8.230 nan 0.000 0.435 212 K N -0.126 120.361 120.400 0.144 0.000 2.211 212 K HA -0.051 4.268 4.320 -0.000 0.000 0.203 212 K C 1.771 178.419 176.600 0.081 0.000 1.050 212 K CA 1.021 57.370 56.287 0.104 0.000 0.945 212 K CB -0.210 32.319 32.500 0.049 0.000 0.732 212 K HN 0.347 nan 8.250 nan 0.000 0.451 213 G N 1.132 109.992 108.800 0.101 0.000 3.181 213 G HA2 -0.106 3.854 3.960 -0.000 0.000 0.219 213 G HA3 -0.106 3.854 3.960 -0.000 0.000 0.219 213 G C 0.055 174.965 174.900 0.016 0.000 1.182 213 G CA -0.398 44.748 45.100 0.076 0.000 0.791 213 G HN 0.159 nan 8.290 nan 0.000 0.537 214 N N 0.876 119.585 118.700 0.015 0.000 2.454 214 N HA 0.078 4.818 4.740 -0.000 0.000 0.260 214 N C 1.550 177.001 175.510 -0.097 0.000 1.218 214 N CA 0.849 53.870 53.050 -0.048 0.000 0.904 214 N CB 1.104 39.588 38.487 -0.005 0.000 1.065 214 N HN 0.024 nan 8.380 nan 0.000 0.462 215 T N -1.605 112.822 114.554 -0.213 0.000 3.069 215 T HA 0.020 4.370 4.350 -0.000 0.000 0.252 215 T C 1.140 175.770 174.700 -0.117 0.000 1.053 215 T CA 0.630 62.610 62.100 -0.201 0.000 0.964 215 T CB -0.445 68.187 68.868 -0.394 0.000 1.005 215 T HN 0.543 nan 8.240 nan 0.000 0.532 216 T N -2.505 111.992 114.554 -0.095 0.000 3.054 216 T HA 0.377 4.727 4.350 -0.000 0.000 0.255 216 T C 1.779 176.452 174.700 -0.045 0.000 1.035 216 T CA 0.292 62.359 62.100 -0.054 0.000 0.941 216 T CB 0.060 68.895 68.868 -0.055 0.000 1.026 216 T HN 0.327 nan 8.240 nan 0.000 0.533 217 G N 0.539 109.320 108.800 -0.033 0.000 3.141 217 G HA2 0.384 4.344 3.960 -0.000 0.000 0.218 217 G HA3 0.384 4.344 3.960 -0.000 0.000 0.218 217 G C 1.341 176.233 174.900 -0.013 0.000 1.170 217 G CA 0.105 45.192 45.100 -0.022 0.000 0.769 217 G HN 0.525 nan 8.290 nan 0.000 0.546 218 G N 0.873 109.667 108.800 -0.011 0.000 2.503 218 G HA2 -0.239 3.721 3.960 -0.000 0.000 0.221 218 G HA3 -0.239 3.721 3.960 -0.000 0.000 0.221 218 G C 1.462 176.358 174.900 -0.008 0.000 1.131 218 G CA 0.656 45.753 45.100 -0.004 0.000 0.756 218 G HN 0.550 nan 8.290 nan 0.000 0.572 219 Q N -0.193 119.601 119.800 -0.010 0.000 2.198 219 Q HA 0.284 4.624 4.340 -0.000 0.000 0.209 219 Q C 1.031 177.019 176.000 -0.020 0.000 0.848 219 Q CA -0.268 55.529 55.803 -0.011 0.000 0.974 219 Q CB 0.822 29.560 28.738 -0.000 0.000 1.115 219 Q HN 0.404 nan 8.270 nan 0.000 0.494 220 S N 0.022 115.708 115.700 -0.023 0.000 4.213 220 S HA 0.238 4.708 4.470 -0.000 0.000 0.198 220 S C 1.491 176.072 174.600 -0.032 0.000 0.970 220 S CA -0.521 57.662 58.200 -0.029 0.000 1.707 220 S CB -0.106 63.078 63.200 -0.027 0.000 0.685 220 S HN 0.131 nan 8.310 nan 0.000 0.736 221 I N 1.814 122.368 120.570 -0.026 0.000 2.208 221 I HA -0.230 3.939 4.170 -0.000 0.000 0.245 221 I C 2.623 178.728 176.117 -0.019 0.000 1.097 221 I CA 1.383 62.668 61.300 -0.025 0.000 1.363 221 I CB -0.364 37.626 38.000 -0.016 0.000 1.051 221 I HN 0.340 nan 8.210 nan 0.000 0.413 222 R N 0.639 121.135 120.500 -0.007 0.000 2.105 222 R HA -0.157 4.183 4.340 -0.000 0.000 0.239 222 R C 2.363 178.642 176.300 -0.035 0.000 1.135 222 R CA 1.448 57.546 56.100 -0.004 0.000 0.967 222 R CB -0.470 29.837 30.300 0.010 0.000 0.861 222 R HN 0.377 nan 8.270 nan 0.000 0.442 223 A N 0.455 123.252 122.820 -0.039 0.000 2.070 223 A HA -0.042 4.277 4.320 -0.000 0.000 0.220 223 A C 1.955 179.493 177.584 -0.076 0.000 1.159 223 A CA 1.499 53.506 52.037 -0.050 0.000 0.656 223 A CB -0.368 18.608 19.000 -0.040 0.000 0.800 223 A HN 0.446 nan 8.150 nan 0.000 0.453 224 G N -0.964 107.786 108.800 -0.084 0.000 3.434 224 G HA2 0.467 4.427 3.960 -0.000 0.000 0.258 224 G HA3 0.467 4.427 3.960 -0.000 0.000 0.258 224 G C 0.134 174.933 174.900 -0.169 0.000 1.128 224 G CA -0.221 44.814 45.100 -0.109 0.000 0.792 224 G HN 0.332 nan 8.290 nan 0.000 0.539 225 L N -0.290 120.810 121.223 -0.204 0.000 2.323 225 L HA 0.465 4.805 4.340 -0.000 0.000 0.265 225 L C -2.405 174.169 176.870 -0.493 0.000 1.012 225 L CA -2.417 52.183 54.840 -0.399 0.000 0.820 225 L CB 2.086 44.002 42.059 -0.239 0.000 1.334 225 L HN -0.215 nan 8.230 nan 0.000 0.427 226 P HA 0.027 nan 4.420 nan 0.000 0.266 226 P C 0.188 177.248 177.300 -0.400 0.000 1.195 226 P CA 0.009 62.712 63.100 -0.661 0.000 0.768 226 P CB 0.903 31.957 31.700 -1.077 0.000 0.838 227 A N 3.383 126.134 122.820 -0.114 0.000 2.024 227 A HA -0.223 4.097 4.320 -0.000 0.000 0.220 227 A C 1.654 179.290 177.584 0.086 0.000 1.164 227 A CA 1.632 53.669 52.037 -0.001 0.000 0.643 227 A CB -1.238 17.788 19.000 0.042 0.000 0.806 227 A HN 0.780 nan 8.150 nan 0.000 0.451 228 H N -3.919 115.182 119.070 0.052 0.000 2.548 228 H HA 0.010 4.565 4.556 -0.000 0.000 0.265 228 H C -0.239 175.269 175.328 0.300 0.000 0.969 228 H CA -0.296 55.842 56.048 0.148 0.000 1.155 228 H CB -0.550 29.296 29.762 0.139 0.000 1.394 228 H HN 0.484 nan 8.280 nan 0.000 0.570 229 W N 2.001 123.109 121.300 -0.319 0.000 2.158 229 W HA 0.294 4.954 4.660 -0.000 0.000 0.339 229 W C 0.024 176.541 176.519 -0.004 0.000 1.294 229 W CA -0.802 56.441 57.345 -0.170 0.000 1.231 229 W CB 0.532 29.896 29.460 -0.159 0.000 1.143 229 W HN -0.220 nan 8.180 nan 0.000 0.571 230 V N 4.040 124.117 119.914 0.272 0.000 2.439 230 V HA 0.497 4.617 4.120 -0.000 0.000 0.282 230 V C -0.071 176.248 176.094 0.374 0.000 1.039 230 V CA -0.865 61.577 62.300 0.235 0.000 0.913 230 V CB 1.098 32.982 31.823 0.102 0.000 0.983 230 V HN 0.247 nan 8.190 nan 0.000 0.460 231 V N 2.990 123.079 119.914 0.291 0.000 2.841 231 V HA 0.806 4.926 4.120 -0.000 0.000 0.310 231 V C 0.292 176.546 176.094 0.267 0.000 1.090 231 V CA -0.469 62.014 62.300 0.304 0.000 0.930 231 V CB 2.201 34.137 31.823 0.187 0.000 1.014 231 V HN 0.964 nan 8.190 nan 0.000 0.425 232 G N 2.707 111.696 108.800 0.316 0.000 2.478 232 G HA2 0.761 4.721 3.960 -0.000 0.000 0.317 232 G HA3 0.761 4.721 3.960 -0.000 0.000 0.317 232 G C -1.356 173.633 174.900 0.149 0.000 1.259 232 G CA -0.237 45.008 45.100 0.241 0.000 0.933 232 G HN 0.805 nan 8.290 nan 0.000 0.478 233 D N 0.415 120.879 120.400 0.106 0.000 2.665 233 D HA 0.540 5.180 4.640 -0.000 0.000 0.287 233 D C -1.453 174.881 176.300 0.057 0.000 1.266 233 D CA -0.879 53.162 54.000 0.069 0.000 0.830 233 D CB 2.417 43.244 40.800 0.046 0.000 1.356 233 D HN 0.278 nan 8.370 nan 0.000 0.437 234 K N 0.674 121.103 120.400 0.047 0.000 2.578 234 K HA 0.404 4.724 4.320 -0.000 0.000 0.250 234 K C -0.799 175.818 176.600 0.030 0.000 0.955 234 K CA -0.291 56.020 56.287 0.041 0.000 0.825 234 K CB 1.434 33.971 32.500 0.062 0.000 1.151 234 K HN 0.596 nan 8.250 nan 0.000 0.432 235 T N -0.157 114.395 114.554 -0.003 0.000 2.862 235 T HA 0.874 5.224 4.350 -0.000 0.000 0.276 235 T C 0.317 174.982 174.700 -0.058 0.000 0.974 235 T CA -0.632 61.449 62.100 -0.032 0.000 0.966 235 T CB 1.556 70.381 68.868 -0.072 0.000 1.072 235 T HN 0.607 nan 8.240 nan 0.000 0.538 236 G N -1.221 107.511 108.800 -0.113 0.000 2.702 236 G HA2 0.678 4.638 3.960 -0.000 0.000 0.296 236 G HA3 0.678 4.638 3.960 -0.000 0.000 0.296 236 G C -1.716 172.994 174.900 -0.317 0.000 1.463 236 G CA -0.514 44.483 45.100 -0.172 0.000 0.890 236 G HN 1.100 nan 8.290 nan 0.000 0.534 237 A N -0.185 122.343 122.820 -0.488 0.000 2.488 237 A HA 0.887 5.206 4.320 -0.000 0.000 0.295 237 A C -0.096 177.174 177.584 -0.523 0.000 1.045 237 A CA -0.076 51.441 52.037 -0.868 0.000 0.703 237 A CB 0.628 18.460 19.000 -1.946 0.000 1.271 237 A HN 2.430 nan 8.150 nan 0.000 0.400 241 Y N 0.718 121.048 120.300 0.049 0.000 3.929 241 Y HA -0.101 4.449 4.550 -0.000 0.000 0.225 241 Y C 1.330 177.255 175.900 0.042 0.000 1.200 241 Y CA 1.340 59.448 58.100 0.013 0.000 1.791 241 Y CB -1.654 36.795 38.460 -0.018 0.000 1.561 241 Y HN 0.874 nan 8.280 nan 0.000 0.657 242 G N 0.032 108.934 108.800 0.170 0.000 2.296 242 G HA2 -0.339 3.621 3.960 -0.000 0.000 0.282 242 G HA3 -0.339 3.621 3.960 -0.000 0.000 0.282 242 G C 0.236 175.363 174.900 0.378 0.000 1.014 242 G CA 0.611 45.880 45.100 0.283 0.000 0.812 242 G HN 0.576 nan 8.290 nan 0.000 0.508 243 T N 1.417 116.159 114.554 0.314 0.000 2.799 243 T HA 0.473 4.823 4.350 -0.000 0.000 0.296 243 T C 0.474 175.252 174.700 0.131 0.000 0.947 243 T CA 0.906 63.115 62.100 0.181 0.000 1.141 243 T CB 0.974 69.908 68.868 0.110 0.000 0.891 243 T HN 0.338 nan 8.240 nan 0.000 0.533 244 T N 5.310 119.970 114.554 0.177 0.000 2.890 244 T HA 0.484 4.834 4.350 -0.000 0.000 0.295 244 T C -0.312 174.457 174.700 0.116 0.000 0.993 244 T CA -1.047 61.097 62.100 0.074 0.000 0.979 244 T CB 0.917 69.908 68.868 0.205 0.000 0.967 244 T HN 0.422 nan 8.240 nan 0.000 0.441 245 N N 1.893 120.613 118.700 0.033 0.000 2.469 245 N HA 0.771 5.511 4.740 -0.000 0.000 0.286 245 N C -1.470 174.101 175.510 0.101 0.000 1.275 245 N CA -0.685 52.459 53.050 0.156 0.000 0.790 245 N CB 2.002 40.590 38.487 0.170 0.000 1.446 245 N HN 0.627 nan 8.380 nan 0.000 0.501 246 D N 0.171 120.658 120.400 0.145 0.000 2.746 246 D HA 0.335 4.974 4.640 -0.000 0.000 0.211 246 D C -1.417 174.888 176.300 0.009 0.000 1.242 246 D CA -0.435 53.598 54.000 0.054 0.000 0.790 246 D CB 0.970 41.775 40.800 0.009 0.000 1.744 246 D HN 0.499 nan 8.370 nan 0.000 0.520 247 I N -0.015 120.563 120.570 0.012 0.000 2.545 247 I HA 1.009 5.178 4.170 -0.000 0.000 0.292 247 I C -1.017 175.091 176.117 -0.015 0.000 1.040 247 I CA -0.693 60.584 61.300 -0.038 0.000 1.068 247 I CB 1.910 39.903 38.000 -0.012 0.000 1.251 247 I HN 0.440 nan 8.210 nan 0.000 0.424 248 A N 4.755 127.549 122.820 -0.044 0.000 2.609 248 A HA 0.829 5.148 4.320 -0.000 0.000 0.291 248 A C -1.547 175.983 177.584 -0.092 0.000 1.096 248 A CA -0.671 51.349 52.037 -0.029 0.000 0.684 248 A CB 1.962 20.960 19.000 -0.004 0.000 1.282 248 A HN 0.576 nan 8.150 nan 0.000 0.412 249 V N 1.278 121.120 119.914 -0.120 0.000 2.448 249 V HA 0.521 4.641 4.120 -0.000 0.000 0.295 249 V C -0.593 175.250 176.094 -0.418 0.000 1.025 249 V CA -0.135 61.949 62.300 -0.360 0.000 0.859 249 V CB 1.132 32.679 31.823 -0.460 0.000 0.988 249 V HN 0.639 nan 8.190 nan 0.000 0.431 250 I N 3.752 124.028 120.570 -0.490 0.000 2.433 250 I HA 0.412 4.582 4.170 -0.000 0.000 0.292 250 I C -0.804 175.043 176.117 -0.451 0.000 1.001 250 I CA -0.374 60.769 61.300 -0.262 0.000 1.119 250 I CB 1.968 39.926 38.000 -0.070 0.000 1.289 250 I HN 0.524 nan 8.210 nan 0.000 0.438 251 W N 8.047 129.265 121.300 -0.137 0.000 2.322 251 W HA 0.316 4.976 4.660 -0.001 0.000 0.321 251 W C -2.441 173.802 176.519 -0.460 0.000 0.991 251 W CA -1.460 55.748 57.345 -0.228 0.000 1.448 251 W CB 1.449 30.830 29.460 -0.133 0.000 1.239 251 W HN 0.190 nan 8.180 nan 0.000 0.399 255 D N 0.993 121.374 120.400 -0.030 0.000 2.358 255 D HA 0.151 4.791 4.640 -0.000 0.000 0.224 255 D C 0.251 176.535 176.300 -0.028 0.000 1.123 255 D CA -0.007 53.985 54.000 -0.014 0.000 0.833 255 D CB 0.092 40.894 40.800 0.002 0.000 0.946 255 D HN -0.031 nan 8.370 nan 0.000 0.505 256 R N 0.410 120.862 120.500 -0.080 0.000 2.543 256 R HA 0.642 4.982 4.340 -0.000 0.000 0.268 256 R C 0.215 176.463 176.300 -0.086 0.000 1.067 256 R CA -0.422 55.622 56.100 -0.094 0.000 1.142 256 R CB 0.779 30.989 30.300 -0.151 0.000 1.110 256 R HN 0.105 nan 8.270 nan 0.000 0.549 257 A N 2.949 125.718 122.820 -0.084 0.000 2.520 257 A HA 0.208 4.527 4.320 -0.000 0.000 0.235 257 A C -2.066 175.409 177.584 -0.181 0.000 1.065 257 A CA -0.833 51.151 52.037 -0.087 0.000 0.764 257 A CB -0.462 18.491 19.000 -0.079 0.000 1.002 257 A HN 0.428 nan 8.150 nan 0.000 0.502 258 P HA 0.287 nan 4.420 nan 0.000 0.269 258 P C -0.925 176.141 177.300 -0.390 0.000 1.209 258 P CA 0.246 63.031 63.100 -0.524 0.000 0.776 258 P CB 0.362 31.637 31.700 -0.708 0.000 0.876 259 L N 1.840 122.811 121.223 -0.420 0.000 2.341 259 L HA 0.498 4.838 4.340 -0.000 0.000 0.278 259 L C -0.519 176.183 176.870 -0.280 0.000 1.005 259 L CA -1.154 53.522 54.840 -0.273 0.000 0.818 259 L CB 2.006 43.946 42.059 -0.197 0.000 1.259 259 L HN 0.033 nan 8.230 nan 0.000 0.418 260 V N 4.188 123.979 119.914 -0.206 0.000 2.370 260 V HA 0.446 4.566 4.120 -0.000 0.000 0.283 260 V C -0.404 175.609 176.094 -0.136 0.000 1.023 260 V CA -0.467 61.724 62.300 -0.181 0.000 0.857 260 V CB 1.791 33.524 31.823 -0.151 0.000 0.985 260 V HN 0.446 nan 8.190 nan 0.000 0.443 261 L N 6.547 127.693 121.223 -0.128 0.000 2.385 261 L HA 0.781 5.120 4.340 -0.000 0.000 0.273 261 L C -0.785 175.999 176.870 -0.143 0.000 0.990 261 L CA -0.150 54.620 54.840 -0.116 0.000 0.821 261 L CB 2.126 44.134 42.059 -0.086 0.000 1.279 261 L HN 0.412 nan 8.230 nan 0.000 0.412 262 V N 3.230 123.027 119.914 -0.195 0.000 2.487 262 V HA 0.674 4.794 4.120 -0.000 0.000 0.298 262 V C -0.339 175.552 176.094 -0.338 0.000 1.028 262 V CA -0.260 61.842 62.300 -0.331 0.000 0.860 262 V CB 1.983 33.522 31.823 -0.474 0.000 0.991 262 V HN 0.860 nan 8.190 nan 0.000 0.427 263 T N 1.751 116.125 114.554 -0.299 0.000 2.864 263 T HA 0.661 5.011 4.350 -0.000 0.000 0.299 263 T C -1.203 173.467 174.700 -0.050 0.000 1.011 263 T CA -0.589 61.407 62.100 -0.175 0.000 0.975 263 T CB 0.702 69.519 68.868 -0.086 0.000 0.962 263 T HN 0.271 nan 8.240 nan 0.000 0.448 264 Y N 2.600 122.768 120.300 -0.220 0.000 2.377 264 Y HA 0.788 5.338 4.550 -0.000 0.000 0.339 264 Y C -0.693 175.142 175.900 -0.108 0.000 1.011 264 Y CA -2.387 55.540 58.100 -0.290 0.000 1.093 264 Y CB 1.860 39.890 38.460 -0.717 0.000 1.201 264 Y HN 0.810 nan 8.280 nan 0.000 0.455 265 F N 1.534 121.541 119.950 0.095 0.000 2.588 265 F HA 0.585 5.112 4.527 -0.000 0.000 0.314 265 F C -0.855 175.084 175.800 0.231 0.000 1.134 265 F CA -0.402 57.704 58.000 0.176 0.000 0.961 265 F CB 2.000 41.069 39.000 0.114 0.000 1.239 265 F HN 0.396 nan 8.300 nan 0.000 0.448 266 T N 4.413 118.690 114.554 -0.463 0.000 2.883 266 T HA 0.611 4.961 4.350 -0.000 0.000 0.301 266 T C -1.442 172.929 174.700 -0.547 0.000 1.158 266 T CA -0.356 61.546 62.100 -0.330 0.000 1.007 266 T CB 1.808 70.645 68.868 -0.052 0.000 1.186 266 T HN 0.745 nan 8.240 nan 0.000 0.499 267 Q N 1.573 121.238 119.800 -0.225 0.000 2.496 267 Q HA 0.393 4.733 4.340 -0.000 0.000 0.286 267 Q C -1.967 174.060 176.000 0.044 0.000 1.103 267 Q CA -2.173 53.554 55.803 -0.127 0.000 0.813 267 Q CB 1.912 30.620 28.738 -0.049 0.000 1.444 267 Q HN 0.304 nan 8.270 nan 0.000 0.443 268 P HA -0.150 nan 4.420 nan 0.000 0.217 268 P C -0.625 176.784 177.300 0.181 0.000 1.150 268 P CA 1.215 64.372 63.100 0.095 0.000 0.832 268 P CB 0.336 32.064 31.700 0.047 0.000 0.787 269 Q N -0.509 119.348 119.800 0.094 0.000 2.279 269 Q HA 0.170 4.510 4.340 -0.000 0.000 0.256 269 Q C 1.244 177.120 176.000 -0.207 0.000 0.937 269 Q CA -0.001 55.796 55.803 -0.011 0.000 0.933 269 Q CB 0.447 29.160 28.738 -0.042 0.000 1.189 269 Q HN 0.135 nan 8.270 nan 0.000 0.417 270 Q N 2.269 121.734 119.800 -0.558 0.000 2.152 270 Q HA -0.224 4.116 4.340 -0.000 0.000 0.206 270 Q C 0.278 175.947 176.000 -0.551 0.000 0.985 270 Q CA 1.909 56.997 55.803 -1.192 0.000 0.863 270 Q CB 0.256 28.428 28.738 -0.943 0.000 0.904 270 Q HN 0.829 nan 8.270 nan 0.000 0.422 271 D N -0.434 119.773 120.400 -0.322 0.000 2.336 271 D HA 0.157 4.797 4.640 -0.000 0.000 0.228 271 D C -0.163 176.021 176.300 -0.194 0.000 1.120 271 D CA 0.227 54.088 54.000 -0.232 0.000 0.839 271 D CB -0.164 40.528 40.800 -0.180 0.000 0.932 271 D HN 0.310 nan 8.370 nan 0.000 0.509 272 A N 0.847 123.574 122.820 -0.155 0.000 2.466 272 A HA 0.195 4.515 4.320 -0.000 0.000 0.238 272 A C 0.702 178.199 177.584 -0.145 0.000 1.074 272 A CA -0.165 51.819 52.037 -0.090 0.000 0.774 272 A CB 0.554 19.551 19.000 -0.006 0.000 1.015 272 A HN -0.022 nan 8.150 nan 0.000 0.498 273 K N 0.833 121.166 120.400 -0.111 0.000 2.202 273 K HA 0.124 4.444 4.320 -0.000 0.000 0.264 273 K C -0.323 176.282 176.600 0.008 0.000 1.010 273 K CA -0.173 56.009 56.287 -0.175 0.000 0.940 273 K CB 0.439 32.881 32.500 -0.096 0.000 0.983 273 K HN 0.705 nan 8.250 nan 0.000 0.475 274 W N 1.975 123.302 121.300 0.044 0.000 2.181 274 W HA 0.101 4.761 4.660 -0.000 0.000 0.335 274 W C 0.707 177.273 176.519 0.080 0.000 1.310 274 W CA -0.266 57.122 57.345 0.072 0.000 1.226 274 W CB 0.047 29.526 29.460 0.031 0.000 1.155 274 W HN 0.141 nan 8.180 nan 0.000 0.565 275 R N 2.705 123.420 120.500 0.359 0.000 2.724 275 R HA 0.136 4.476 4.340 -0.000 0.000 0.284 275 R C 0.968 177.304 176.300 0.059 0.000 1.481 275 R CA -0.476 55.722 56.100 0.163 0.000 1.652 275 R CB 0.285 30.644 30.300 0.100 0.000 1.175 275 R HN 0.517 nan 8.270 nan 0.000 0.613 276 K N 0.567 121.009 120.400 0.071 0.000 2.211 276 K HA -0.135 4.185 4.320 -0.000 0.000 0.203 276 K C 1.197 177.776 176.600 -0.035 0.000 1.050 276 K CA 1.515 57.809 56.287 0.012 0.000 0.945 276 K CB 0.296 32.806 32.500 0.017 0.000 0.732 276 K HN 0.393 nan 8.250 nan 0.000 0.451 277 D N 0.756 121.132 120.400 -0.039 0.000 2.219 277 D HA -0.127 4.512 4.640 -0.000 0.000 0.205 277 D C 1.779 178.008 176.300 -0.118 0.000 0.970 277 D CA 0.840 54.801 54.000 -0.064 0.000 0.851 277 D CB -0.344 40.427 40.800 -0.048 0.000 0.943 277 D HN -0.018 nan 8.370 nan 0.000 0.488 278 V N 1.085 120.887 119.914 -0.188 0.000 2.427 278 V HA -0.185 3.935 4.120 -0.000 0.000 0.248 278 V C 2.764 178.711 176.094 -0.245 0.000 1.051 278 V CA 1.015 63.128 62.300 -0.311 0.000 1.048 278 V CB -0.444 30.968 31.823 -0.684 0.000 0.666 278 V HN 0.203 nan 8.190 nan 0.000 0.456 279 L N 0.046 121.164 121.223 -0.174 0.000 2.072 279 L HA -0.081 4.259 4.340 -0.000 0.000 0.205 279 L C 2.758 179.572 176.870 -0.094 0.000 1.079 279 L CA 1.430 56.205 54.840 -0.109 0.000 0.752 279 L CB -0.901 41.125 42.059 -0.054 0.000 0.906 279 L HN 0.341 nan 8.230 nan 0.000 0.436 280 A N 0.386 123.155 122.820 -0.086 0.000 1.902 280 A HA -0.166 4.153 4.320 -0.000 0.000 0.217 280 A C 2.555 180.086 177.584 -0.087 0.000 1.181 280 A CA 1.805 53.796 52.037 -0.076 0.000 0.623 280 A CB -0.646 18.314 19.000 -0.066 0.000 0.818 280 A HN 0.395 nan 8.150 nan 0.000 0.443 281 A N -0.195 122.564 122.820 -0.103 0.000 1.898 281 A HA 0.185 4.505 4.320 -0.000 0.000 0.216 281 A C 2.511 180.031 177.584 -0.107 0.000 1.181 281 A CA 2.040 54.014 52.037 -0.104 0.000 0.620 281 A CB -1.013 17.917 19.000 -0.117 0.000 0.819 281 A HN 1.047 nan 8.150 nan 0.000 0.442 282 A N -0.095 122.652 122.820 -0.122 0.000 1.902 282 A HA 0.159 4.479 4.320 -0.000 0.000 0.217 282 A C 2.510 180.041 177.584 -0.087 0.000 1.181 282 A CA 2.107 54.073 52.037 -0.119 0.000 0.623 282 A CB -1.032 17.891 19.000 -0.128 0.000 0.818 282 A HN 1.047 nan 8.150 nan 0.000 0.443 283 A N -0.193 122.581 122.820 -0.076 0.000 1.877 283 A HA -0.194 4.125 4.320 -0.000 0.000 0.216 283 A C 2.144 179.698 177.584 -0.049 0.000 1.186 283 A CA 2.083 54.088 52.037 -0.053 0.000 0.620 283 A CB -0.496 18.475 19.000 -0.047 0.000 0.822 283 A HN 0.558 nan 8.150 nan 0.000 0.443 284 K N -0.307 120.051 120.400 -0.070 0.000 2.063 284 K HA -0.114 4.206 4.320 -0.000 0.000 0.208 284 K C 1.838 178.405 176.600 -0.055 0.000 1.048 284 K CA 1.637 57.877 56.287 -0.078 0.000 0.928 284 K CB -0.338 32.109 32.500 -0.088 0.000 0.713 284 K HN 0.520 nan 8.250 nan 0.000 0.442 285 I N 0.968 121.503 120.570 -0.058 0.000 2.163 285 I HA -0.264 3.905 4.170 -0.000 0.000 0.243 285 I C 2.190 178.289 176.117 -0.030 0.000 1.085 285 I CA 1.465 62.735 61.300 -0.050 0.000 1.347 285 I CB -0.242 37.715 38.000 -0.071 0.000 1.044 285 I HN 0.150 nan 8.210 nan 0.000 0.408 286 V N -2.528 117.370 119.914 -0.027 0.000 3.406 286 V HA 0.002 4.122 4.120 -0.000 0.000 0.263 286 V C 1.950 178.056 176.094 0.021 0.000 1.172 286 V CA 1.413 63.708 62.300 -0.009 0.000 1.140 286 V CB -0.775 31.037 31.823 -0.019 0.000 0.784 286 V HN 0.552 nan 8.190 nan 0.000 0.467 287 T N -3.715 110.865 114.554 0.044 0.000 3.001 287 T HA 0.168 4.517 4.350 -0.000 0.000 0.251 287 T C 0.791 175.587 174.700 0.161 0.000 1.040 287 T CA -0.074 62.105 62.100 0.131 0.000 0.985 287 T CB -0.161 68.842 68.868 0.226 0.000 1.011 287 T HN 0.435 nan 8.240 nan 0.000 0.509 288 E N 1.742 121.978 120.200 0.061 0.000 2.585 288 E HA 0.244 4.594 4.350 -0.000 0.000 0.252 288 E C 1.311 177.961 176.600 0.083 0.000 0.981 288 E CA 1.291 57.715 56.400 0.041 0.000 0.943 288 E CB 0.022 29.720 29.700 -0.003 0.000 0.923 288 E HN 0.701 nan 8.360 nan 0.000 0.486 289 G N 4.135 113.009 108.800 0.122 0.000 2.176 289 G HA2 -0.225 3.735 3.960 -0.000 0.000 0.253 289 G HA3 -0.225 3.735 3.960 -0.000 0.000 0.253 289 G C 0.375 175.355 174.900 0.133 0.000 0.979 289 G CA 0.405 45.574 45.100 0.116 0.000 0.641 289 G HN 0.445 nan 8.290 nan 0.000 0.530 290 K N 0.000 120.514 120.400 0.190 0.000 2.780 290 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 290 K CA 0.000 56.344 56.287 0.095 0.000 0.838 290 K CB 0.000 32.540 32.500 0.066 0.000 1.064 290 K HN 0.000 nan 8.250 nan 0.000 0.543