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 2cfc_1_B DATA FIRST_RESID 1 DATA SEQUENCE MSRVAIVTGA SSGNGLAIAT RFLARGDRVA ALDLSAETLE ETARTHWHAY DATA SEQUENCE ADKVLRVRAD VADEGDVNAA IAATMEQFGA IDVLVNNAGI TGNSEAGVLH DATA SEQUENCE TTPVEQFDKV MAVNVRGIFL GCRAVLPHML LQGAGVIVNI ASVASLVAFP DATA SEQUENCE GRSAYTTSKG AVLQLTKSVA VDYAGSGIRC NAVCPGMIET PMTQWRLDQP DATA SEQUENCE ELRDQVLARI PQKEIGTAAQ VADAVMFLAG EDATYVNGAA LVMDGAYTAI 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.284 176.300 -0.027 0.000 1.140 1 M CA 0.000 55.291 55.300 -0.015 0.000 0.988 1 M CB 0.000 32.593 32.600 -0.012 0.000 1.302 2 S N 0.740 116.416 115.700 -0.040 0.000 2.581 2 S HA 0.523 4.993 4.470 -0.000 0.000 0.306 2 S C -1.922 172.624 174.600 -0.090 0.000 1.080 2 S CA -0.707 57.452 58.200 -0.068 0.000 0.925 2 S CB 1.299 64.444 63.200 -0.091 0.000 1.128 2 S HN 0.711 nan 8.310 nan 0.000 0.451 3 R N 1.924 122.367 120.500 -0.094 0.000 2.596 3 R HA 0.744 5.084 4.340 -0.000 0.000 0.267 3 R C -0.842 175.328 176.300 -0.216 0.000 1.026 3 R CA -0.895 55.136 56.100 -0.116 0.000 1.087 3 R CB 1.375 31.635 30.300 -0.067 0.000 1.132 3 R HN 0.400 nan 8.270 nan 0.000 0.531 4 V N 1.557 121.330 119.914 -0.235 0.000 2.357 4 V HA 0.518 4.638 4.120 -0.000 0.000 0.284 4 V C -0.365 175.526 176.094 -0.338 0.000 1.018 4 V CA -0.657 61.452 62.300 -0.319 0.000 0.841 4 V CB 1.302 32.999 31.823 -0.210 0.000 0.991 4 V HN 0.881 nan 8.190 nan 0.000 0.437 5 A N 6.212 128.742 122.820 -0.483 0.000 2.342 5 A HA 0.884 5.204 4.320 -0.000 0.000 0.323 5 A C -0.709 176.629 177.584 -0.410 0.000 1.125 5 A CA -0.589 51.088 52.037 -0.601 0.000 0.785 5 A CB 0.905 19.112 19.000 -1.321 0.000 1.221 5 A HN 0.771 nan 8.150 nan 0.000 0.463 6 I N 2.480 122.873 120.570 -0.294 0.000 2.339 6 I HA 0.374 4.544 4.170 -0.000 0.000 0.290 6 I C -0.835 175.176 176.117 -0.177 0.000 0.994 6 I CA -0.646 60.546 61.300 -0.181 0.000 1.191 6 I CB 1.756 39.685 38.000 -0.118 0.000 1.343 6 I HN 0.284 nan 8.210 nan 0.000 0.458 7 V N 5.065 124.897 119.914 -0.137 0.000 2.407 7 V HA 0.316 4.436 4.120 -0.000 0.000 0.291 7 V C 0.325 176.408 176.094 -0.018 0.000 1.018 7 V CA -0.602 61.658 62.300 -0.066 0.000 0.842 7 V CB 1.865 33.665 31.823 -0.038 0.000 0.996 7 V HN 0.842 nan 8.190 nan 0.000 0.426 8 T N 0.859 115.412 114.554 -0.002 0.000 2.922 8 T HA 0.579 4.929 4.350 -0.000 0.000 0.285 8 T C 0.994 175.716 174.700 0.037 0.000 1.005 8 T CA 0.304 62.412 62.100 0.013 0.000 1.061 8 T CB 1.461 70.331 68.868 0.004 0.000 1.007 8 T HN 1.905 nan 8.240 nan 0.000 0.502 9 G N 0.789 109.616 108.800 0.044 0.000 2.273 9 G HA2 -0.077 3.883 3.960 -0.000 0.000 0.280 9 G HA3 -0.077 3.883 3.960 -0.000 0.000 0.280 9 G C 0.837 175.785 174.900 0.080 0.000 1.047 9 G CA 0.066 45.198 45.100 0.053 0.000 0.869 9 G HN 1.503 nan 8.290 nan 0.000 0.502 10 A N -0.077 122.811 122.820 0.113 0.000 2.167 10 A HA 0.362 4.682 4.320 -0.000 0.000 0.214 10 A C 2.434 180.180 177.584 0.269 0.000 1.151 10 A CA 1.969 54.125 52.037 0.199 0.000 0.735 10 A CB -0.314 18.811 19.000 0.209 0.000 0.802 10 A HN 1.669 nan 8.150 nan 0.000 0.467 11 S N -0.475 115.317 115.700 0.155 0.000 2.603 11 S HA 0.223 4.693 4.470 -0.000 0.000 0.220 11 S C 0.636 175.208 174.600 -0.047 0.000 0.967 11 S CA 0.477 58.706 58.200 0.048 0.000 0.920 11 S CB -0.598 62.619 63.200 0.028 0.000 0.773 11 S HN 1.099 nan 8.310 nan 0.000 0.529 12 S N -1.598 114.095 115.700 -0.011 0.000 2.611 12 S HA 0.712 5.182 4.470 -0.000 0.000 0.268 12 S C 0.473 175.066 174.600 -0.011 0.000 1.156 12 S CA -0.363 57.809 58.200 -0.046 0.000 0.817 12 S CB 0.695 63.874 63.200 -0.034 0.000 1.122 12 S HN 1.493 nan 8.310 nan 0.000 0.466 13 G N 2.188 110.976 108.800 -0.020 0.000 2.611 13 G HA2 -0.391 3.569 3.960 -0.000 0.000 0.301 13 G HA3 -0.391 3.569 3.960 -0.000 0.000 0.301 13 G C 0.578 175.490 174.900 0.020 0.000 1.233 13 G CA 0.859 45.961 45.100 0.004 0.000 0.993 13 G HN 1.031 nan 8.290 nan 0.000 0.553 14 N N 1.000 119.721 118.700 0.034 0.000 2.120 14 N HA -0.013 4.727 4.740 -0.000 0.000 0.188 14 N C 2.481 178.028 175.510 0.062 0.000 1.024 14 N CA 1.319 54.397 53.050 0.045 0.000 0.852 14 N CB -0.387 38.130 38.487 0.050 0.000 1.003 14 N HN 0.736 nan 8.380 nan 0.000 0.424 15 G N 1.581 110.422 108.800 0.069 0.000 2.440 15 G HA2 -0.243 3.717 3.960 -0.000 0.000 0.218 15 G HA3 -0.243 3.717 3.960 -0.000 0.000 0.218 15 G C 1.466 176.450 174.900 0.140 0.000 1.154 15 G CA 0.538 45.696 45.100 0.096 0.000 0.767 15 G HN 0.160 nan 8.290 nan 0.000 0.552 16 L N 1.389 122.683 121.223 0.120 0.000 2.027 16 L HA 0.209 4.549 4.340 -0.000 0.000 0.206 16 L C 3.030 180.001 176.870 0.168 0.000 1.074 16 L CA 2.220 57.158 54.840 0.163 0.000 0.745 16 L CB -0.934 41.092 42.059 -0.054 0.000 0.898 16 L HN 0.224 nan 8.230 nan 0.000 0.433 17 A N -0.203 122.670 122.820 0.087 0.000 1.908 17 A HA -0.191 4.129 4.320 -0.000 0.000 0.218 17 A C 2.288 179.922 177.584 0.082 0.000 1.181 17 A CA 2.178 54.264 52.037 0.080 0.000 0.627 17 A CB -0.908 18.120 19.000 0.046 0.000 0.818 17 A HN 0.539 nan 8.150 nan 0.000 0.445 18 I N -0.362 120.261 120.570 0.088 0.000 2.142 18 I HA -0.279 3.891 4.170 -0.000 0.000 0.240 18 I C 3.014 179.226 176.117 0.158 0.000 1.078 18 I CA 1.099 62.451 61.300 0.086 0.000 1.343 18 I CB -0.397 37.682 38.000 0.132 0.000 1.046 18 I HN 0.357 nan 8.210 nan 0.000 0.405 19 A N 0.351 123.275 122.820 0.173 0.000 1.883 19 A HA -0.226 4.094 4.320 -0.000 0.000 0.217 19 A C 2.379 179.953 177.584 -0.017 0.000 1.186 19 A CA 2.581 54.661 52.037 0.071 0.000 0.624 19 A CB -1.209 17.770 19.000 -0.035 0.000 0.822 19 A HN 0.406 nan 8.150 nan 0.000 0.444 20 T N -0.846 113.797 114.554 0.148 0.000 2.788 20 T HA -0.143 4.207 4.350 -0.000 0.000 0.268 20 T C 2.082 176.770 174.700 -0.020 0.000 1.044 20 T CA 1.728 63.912 62.100 0.140 0.000 1.139 20 T CB -0.205 68.872 68.868 0.347 0.000 0.867 20 T HN 0.479 nan 8.240 nan 0.000 0.454 21 R N 0.418 120.904 120.500 -0.023 0.000 2.075 21 R HA 0.067 4.407 4.340 -0.000 0.000 0.232 21 R C 1.948 178.143 176.300 -0.176 0.000 1.126 21 R CA 1.384 57.417 56.100 -0.112 0.000 0.963 21 R CB -0.820 29.371 30.300 -0.181 0.000 0.858 21 R HN 0.423 nan 8.270 nan 0.000 0.435 22 F N -0.553 119.303 119.950 -0.156 0.000 2.134 22 F HA -0.201 4.326 4.527 -0.000 0.000 0.299 22 F C 1.852 177.484 175.800 -0.280 0.000 1.097 22 F CA 0.598 58.482 58.000 -0.193 0.000 1.264 22 F CB -0.224 38.649 39.000 -0.210 0.000 1.001 22 F HN 0.042 nan 8.300 nan 0.000 0.479 23 L N 0.052 121.129 121.223 -0.243 0.000 2.017 23 L HA -0.170 4.170 4.340 -0.000 0.000 0.208 23 L C 2.620 179.168 176.870 -0.537 0.000 1.073 23 L CA 1.903 56.368 54.840 -0.624 0.000 0.745 23 L CB -1.770 39.547 42.059 -1.236 0.000 0.894 23 L HN 0.103 nan 8.230 nan 0.000 0.432 24 A N -0.137 122.483 122.820 -0.333 0.000 2.019 24 A HA -0.223 4.097 4.320 -0.000 0.000 0.219 24 A C 2.316 179.911 177.584 0.018 0.000 1.164 24 A CA 1.664 53.700 52.037 -0.002 0.000 0.644 24 A CB -0.578 18.457 19.000 0.058 0.000 0.805 24 A HN 0.533 nan 8.150 nan 0.000 0.449 25 R N -1.303 119.172 120.500 -0.040 0.000 2.310 25 R HA 0.315 4.655 4.340 -0.000 0.000 0.202 25 R C 1.073 177.370 176.300 -0.005 0.000 0.933 25 R CA 1.106 57.196 56.100 -0.018 0.000 1.054 25 R CB -0.382 29.892 30.300 -0.044 0.000 0.985 25 R HN 0.719 nan 8.270 nan 0.000 0.489 26 G N 0.047 108.839 108.800 -0.014 0.000 2.159 26 G HA2 -0.200 3.760 3.960 -0.000 0.000 0.227 26 G HA3 -0.200 3.760 3.960 -0.000 0.000 0.227 26 G C -0.694 174.171 174.900 -0.058 0.000 0.986 26 G CA 0.069 45.163 45.100 -0.010 0.000 0.651 26 G HN 0.443 nan 8.290 nan 0.000 0.523 27 D N 0.071 120.426 120.400 -0.075 0.000 2.387 27 D HA 0.549 5.189 4.640 -0.000 0.000 0.251 27 D C 0.835 176.977 176.300 -0.262 0.000 1.141 27 D CA -0.122 53.801 54.000 -0.127 0.000 0.987 27 D CB 0.742 41.532 40.800 -0.017 0.000 1.116 27 D HN 0.294 nan 8.370 nan 0.000 0.491 28 R N -0.074 120.173 120.500 -0.421 0.000 2.474 28 R HA 0.610 4.949 4.340 -0.000 0.000 0.295 28 R C -0.815 175.089 176.300 -0.660 0.000 0.980 28 R CA -0.791 54.895 56.100 -0.689 0.000 0.934 28 R CB 1.643 31.194 30.300 -1.249 0.000 1.101 28 R HN 0.113 nan 8.270 nan 0.000 0.469 29 V N 1.494 121.089 119.914 -0.532 0.000 2.656 29 V HA 0.571 4.691 4.120 -0.000 0.000 0.307 29 V C -0.586 175.451 176.094 -0.096 0.000 1.051 29 V CA -0.989 61.094 62.300 -0.363 0.000 0.893 29 V CB 1.947 33.519 31.823 -0.419 0.000 0.999 29 V HN 0.901 nan 8.190 nan 0.000 0.426 30 A N 3.440 126.235 122.820 -0.042 0.000 2.253 30 A HA 0.822 5.142 4.320 -0.000 0.000 0.316 30 A C 0.251 177.791 177.584 -0.072 0.000 1.327 30 A CA -0.244 51.812 52.037 0.032 0.000 0.917 30 A CB 0.581 19.605 19.000 0.039 0.000 1.162 30 A HN 1.307 nan 8.150 nan 0.000 0.535 31 A N 4.130 126.902 122.820 -0.080 0.000 2.260 31 A HA 0.620 4.940 4.320 -0.000 0.000 0.312 31 A C -0.231 177.374 177.584 0.034 0.000 1.321 31 A CA -0.303 51.705 52.037 -0.049 0.000 0.928 31 A CB -0.130 18.815 19.000 -0.092 0.000 1.158 31 A HN 0.805 nan 8.150 nan 0.000 0.542 32 L N 2.666 123.906 121.223 0.029 0.000 2.307 32 L HA 0.656 4.996 4.340 -0.000 0.000 0.284 32 L C -0.350 176.552 176.870 0.053 0.000 1.023 32 L CA -0.642 54.218 54.840 0.033 0.000 0.810 32 L CB 1.454 43.517 42.059 0.007 0.000 1.231 32 L HN 0.660 nan 8.230 nan 0.000 0.423 33 D N 1.040 121.472 120.400 0.053 0.000 2.692 33 D HA 0.279 4.919 4.640 -0.000 0.000 0.303 33 D C 0.437 176.758 176.300 0.035 0.000 1.278 33 D CA -0.567 53.463 54.000 0.049 0.000 0.852 33 D CB 2.098 42.939 40.800 0.069 0.000 1.375 33 D HN 0.324 nan 8.370 nan 0.000 0.453 34 L N 0.112 121.351 121.223 0.026 0.000 2.291 34 L HA 0.024 4.364 4.340 -0.000 0.000 0.214 34 L C 1.205 178.086 176.870 0.017 0.000 1.120 34 L CA 0.907 55.758 54.840 0.017 0.000 0.799 34 L CB -0.050 42.015 42.059 0.010 0.000 0.925 34 L HN 0.069 nan 8.230 nan 0.000 0.446 35 S N -1.113 114.601 115.700 0.022 0.000 2.519 35 S HA 0.579 5.049 4.470 -0.000 0.000 0.309 35 S C 0.698 175.316 174.600 0.031 0.000 1.100 35 S CA -0.265 57.947 58.200 0.021 0.000 1.059 35 S CB 1.911 65.119 63.200 0.013 0.000 1.008 35 S HN 0.158 nan 8.310 nan 0.000 0.478 36 A N 4.447 127.284 122.820 0.028 0.000 1.898 36 A HA 0.008 4.328 4.320 -0.000 0.000 0.216 36 A C 1.763 179.369 177.584 0.037 0.000 1.181 36 A CA 1.687 53.745 52.037 0.036 0.000 0.620 36 A CB -0.812 18.204 19.000 0.026 0.000 0.819 36 A HN 0.807 nan 8.150 nan 0.000 0.442 37 E N -0.165 120.050 120.200 0.025 0.000 2.023 37 E HA -0.129 4.221 4.350 -0.000 0.000 0.196 37 E C 2.121 178.733 176.600 0.020 0.000 1.003 37 E CA 2.051 58.464 56.400 0.021 0.000 0.809 37 E CB -0.936 28.771 29.700 0.013 0.000 0.755 37 E HN 0.559 nan 8.360 nan 0.000 0.449 38 T N 0.941 115.504 114.554 0.015 0.000 2.788 38 T HA -0.084 4.266 4.350 -0.000 0.000 0.268 38 T C 1.907 176.612 174.700 0.008 0.000 1.044 38 T CA 0.800 62.903 62.100 0.005 0.000 1.139 38 T CB -0.250 68.619 68.868 0.001 0.000 0.867 38 T HN 0.033 nan 8.240 nan 0.000 0.454 39 L N 0.672 121.921 121.223 0.043 0.000 2.046 39 L HA -0.088 4.252 4.340 -0.000 0.000 0.208 39 L C 2.891 179.817 176.870 0.093 0.000 1.077 39 L CA 1.096 55.991 54.840 0.092 0.000 0.747 39 L CB -0.360 41.782 42.059 0.139 0.000 0.896 39 L HN 0.135 nan 8.230 nan 0.000 0.432 40 E N -0.211 120.033 120.200 0.074 0.000 2.072 40 E HA -0.254 4.096 4.350 -0.000 0.000 0.191 40 E C 1.967 178.594 176.600 0.045 0.000 0.985 40 E CA 1.100 57.546 56.400 0.077 0.000 0.801 40 E CB -0.052 29.684 29.700 0.061 0.000 0.750 40 E HN 0.387 nan 8.360 nan 0.000 0.452 41 E N 0.397 120.604 120.200 0.013 0.000 2.077 41 E HA -0.115 4.235 4.350 -0.000 0.000 0.193 41 E C 1.920 178.492 176.600 -0.046 0.000 0.989 41 E CA 1.752 58.147 56.400 -0.008 0.000 0.800 41 E CB -0.265 29.428 29.700 -0.011 0.000 0.746 41 E HN 0.079 nan 8.360 nan 0.000 0.452 42 T N 0.037 114.524 114.554 -0.112 0.000 2.777 42 T HA -0.067 4.283 4.350 -0.000 0.000 0.266 42 T C 1.799 176.225 174.700 -0.456 0.000 1.040 42 T CA 1.379 63.299 62.100 -0.300 0.000 1.141 42 T CB -0.484 68.064 68.868 -0.532 0.000 0.868 42 T HN 0.359 nan 8.240 nan 0.000 0.444 43 A N 1.736 124.434 122.820 -0.203 0.000 1.933 43 A HA -0.120 4.200 4.320 -0.000 0.000 0.218 43 A C 2.270 179.951 177.584 0.162 0.000 1.175 43 A CA 1.847 53.990 52.037 0.177 0.000 0.628 43 A CB -0.542 18.692 19.000 0.389 0.000 0.814 43 A HN 0.483 nan 8.150 nan 0.000 0.444 44 R N -0.271 120.284 120.500 0.090 0.000 2.090 44 R HA -0.097 4.243 4.340 -0.000 0.000 0.228 44 R C 2.024 178.350 176.300 0.043 0.000 1.110 44 R CA 2.079 58.253 56.100 0.123 0.000 0.973 44 R CB -0.423 29.922 30.300 0.076 0.000 0.869 44 R HN 0.571 nan 8.270 nan 0.000 0.440 45 T N -3.240 111.275 114.554 -0.065 0.000 3.037 45 T HA 0.097 4.447 4.350 -0.000 0.000 0.251 45 T C 1.347 175.819 174.700 -0.380 0.000 1.079 45 T CA 0.300 62.273 62.100 -0.212 0.000 1.067 45 T CB 0.056 68.762 68.868 -0.270 0.000 0.948 45 T HN 0.335 nan 8.240 nan 0.000 0.496 46 H N -1.699 117.262 119.070 -0.181 0.000 3.091 46 H HA 0.227 4.783 4.556 -0.000 0.000 0.249 46 H C 0.326 175.714 175.328 0.101 0.000 0.985 46 H CA 0.038 55.982 56.048 -0.173 0.000 1.177 46 H CB 0.594 30.065 29.762 -0.484 0.000 1.456 46 H HN 0.372 nan 8.280 nan 0.000 0.467 47 W N 1.198 122.685 121.300 0.311 0.000 2.818 47 W HA 0.190 4.850 4.660 -0.000 0.000 0.403 47 W C 1.525 178.185 176.519 0.234 0.000 0.991 47 W CA -0.692 56.870 57.345 0.362 0.000 1.925 47 W CB -0.633 29.004 29.460 0.295 0.000 1.166 47 W HN 0.323 nan 8.180 nan 0.000 0.605 48 H N 0.926 120.132 119.070 0.227 0.000 2.421 48 H HA -0.100 4.456 4.556 -0.000 0.000 0.298 48 H C 1.842 177.166 175.328 -0.006 0.000 1.087 48 H CA 1.949 58.057 56.048 0.100 0.000 1.330 48 H CB 0.171 29.952 29.762 0.032 0.000 1.388 48 H HN 0.073 nan 8.280 nan 0.000 0.526 49 A N 0.037 122.803 122.820 -0.091 0.000 2.015 49 A HA -0.150 4.170 4.320 -0.000 0.000 0.219 49 A C 1.553 178.847 177.584 -0.484 0.000 1.163 49 A CA 1.009 52.827 52.037 -0.364 0.000 0.646 49 A CB -0.713 17.921 19.000 -0.609 0.000 0.806 49 A HN 0.509 nan 8.150 nan 0.000 0.448 50 Y N -1.452 118.893 120.300 0.076 0.000 2.462 50 Y HA 0.430 4.980 4.550 -0.000 0.000 0.261 50 Y C 1.931 177.835 175.900 0.006 0.000 1.146 50 Y CA -0.082 58.038 58.100 0.034 0.000 1.283 50 Y CB -0.403 38.072 38.460 0.025 0.000 1.090 50 Y HN 0.419 nan 8.280 nan 0.000 0.526 51 A N 1.831 124.686 122.820 0.057 0.000 5.228 51 A HA -0.460 3.860 4.320 -0.000 0.000 0.354 51 A C 1.894 179.526 177.584 0.081 0.000 1.628 51 A CA 2.557 54.595 52.037 0.001 0.000 0.701 51 A CB -1.749 17.215 19.000 -0.060 0.000 1.503 51 A HN 0.584 nan 8.150 nan 0.000 0.412 52 D N 0.146 120.587 120.400 0.069 0.000 2.310 52 D HA -0.098 4.542 4.640 -0.000 0.000 0.212 52 D C 1.337 177.744 176.300 0.177 0.000 0.965 52 D CA 1.400 55.461 54.000 0.101 0.000 0.879 52 D CB -0.375 40.471 40.800 0.077 0.000 0.921 52 D HN 0.720 nan 8.370 nan 0.000 0.510 53 K N 0.321 120.805 120.400 0.139 0.000 2.555 53 K HA 0.046 4.366 4.320 -0.000 0.000 0.193 53 K C 0.444 177.061 176.600 0.028 0.000 1.032 53 K CA 0.054 56.384 56.287 0.071 0.000 1.004 53 K CB 0.660 33.169 32.500 0.014 0.000 0.804 53 K HN 0.071 nan 8.250 nan 0.000 0.496 54 V N 1.784 121.760 119.914 0.103 0.000 2.483 54 V HA 0.290 4.410 4.120 -0.000 0.000 0.297 54 V C -1.508 174.662 176.094 0.126 0.000 1.027 54 V CA -1.133 61.174 62.300 0.012 0.000 0.855 54 V CB 1.475 33.149 31.823 -0.249 0.000 0.995 54 V HN 0.015 nan 8.190 nan 0.000 0.424 55 L N 7.585 128.905 121.223 0.162 0.000 2.257 55 L HA 0.674 5.014 4.340 -0.000 0.000 0.290 55 L C 0.035 176.921 176.870 0.026 0.000 1.044 55 L CA -0.028 54.833 54.840 0.036 0.000 0.810 55 L CB 1.119 43.102 42.059 -0.126 0.000 1.193 55 L HN 0.681 nan 8.230 nan 0.000 0.425 56 R N 3.807 124.339 120.500 0.054 0.000 2.216 56 R HA 0.585 4.925 4.340 -0.000 0.000 0.332 56 R C -1.099 175.227 176.300 0.044 0.000 1.056 56 R CA -0.182 55.972 56.100 0.091 0.000 0.901 56 R CB 1.128 31.518 30.300 0.150 0.000 1.039 56 R HN 0.486 nan 8.270 nan 0.000 0.456 57 V N 3.833 123.769 119.914 0.036 0.000 2.444 57 V HA 0.404 4.524 4.120 -0.000 0.000 0.294 57 V C 0.158 176.266 176.094 0.022 0.000 1.022 57 V CA -0.950 61.357 62.300 0.012 0.000 0.850 57 V CB 1.681 33.496 31.823 -0.013 0.000 0.992 57 V HN 0.628 nan 8.190 nan 0.000 0.426 58 R N 3.202 123.713 120.500 0.018 0.000 2.347 58 R HA 0.680 5.020 4.340 -0.000 0.000 0.304 58 R C -0.398 175.908 176.300 0.010 0.000 1.072 58 R CA 0.224 56.336 56.100 0.019 0.000 0.980 58 R CB 0.944 31.254 30.300 0.016 0.000 0.986 58 R HN 0.924 nan 8.270 nan 0.000 0.448 59 A N 3.750 126.577 122.820 0.012 0.000 2.555 59 A HA 0.171 4.491 4.320 -0.000 0.000 0.297 59 A C -1.776 175.812 177.584 0.008 0.000 1.060 59 A CA -0.867 51.173 52.037 0.005 0.000 0.710 59 A CB 1.627 20.627 19.000 -0.000 0.000 1.282 59 A HN 0.680 nan 8.150 nan 0.000 0.399 60 D N 2.357 122.760 120.400 0.006 0.000 2.373 60 D HA 0.331 4.971 4.640 -0.000 0.000 0.227 60 D C 1.466 177.770 176.300 0.006 0.000 1.091 60 D CA 0.188 54.191 54.000 0.007 0.000 0.840 60 D CB 1.604 42.407 40.800 0.006 0.000 1.060 60 D HN 0.761 nan 8.370 nan 0.000 0.502 61 V N 2.876 122.794 119.914 0.006 0.000 2.688 61 V HA -0.112 4.007 4.120 -0.000 0.000 0.256 61 V C 1.828 177.930 176.094 0.012 0.000 1.084 61 V CA 1.734 64.037 62.300 0.005 0.000 1.103 61 V CB -1.051 30.774 31.823 0.004 0.000 0.688 61 V HN 0.511 nan 8.190 nan 0.000 0.480 62 A N 0.263 123.090 122.820 0.012 0.000 2.206 62 A HA 0.069 4.389 4.320 -0.000 0.000 0.211 62 A C 1.016 178.614 177.584 0.024 0.000 1.158 62 A CA 0.886 52.934 52.037 0.018 0.000 0.761 62 A CB -0.593 18.411 19.000 0.008 0.000 0.801 62 A HN 0.705 nan 8.150 nan 0.000 0.473 63 D N -1.006 119.405 120.400 0.018 0.000 2.303 63 D HA 0.280 4.920 4.640 -0.000 0.000 0.236 63 D C 0.936 177.247 176.300 0.017 0.000 1.068 63 D CA -0.391 53.619 54.000 0.018 0.000 0.830 63 D CB 0.868 41.674 40.800 0.011 0.000 1.109 63 D HN 0.254 nan 8.370 nan 0.000 0.496 64 E N 2.517 122.732 120.200 0.025 0.000 2.085 64 E HA -0.187 4.163 4.350 -0.000 0.000 0.194 64 E C 1.778 178.381 176.600 0.005 0.000 0.994 64 E CA 1.396 57.807 56.400 0.019 0.000 0.801 64 E CB -0.056 29.663 29.700 0.032 0.000 0.743 64 E HN 0.729 nan 8.360 nan 0.000 0.453 65 G N 0.741 109.544 108.800 0.006 0.000 2.421 65 G HA2 -0.281 3.679 3.960 -0.000 0.000 0.216 65 G HA3 -0.281 3.679 3.960 -0.000 0.000 0.216 65 G C 1.169 176.066 174.900 -0.004 0.000 1.171 65 G CA 1.058 46.158 45.100 0.001 0.000 0.775 65 G HN 0.241 nan 8.290 nan 0.000 0.543 66 D N 0.130 120.528 120.400 -0.002 0.000 2.123 66 D HA -0.095 4.545 4.640 -0.000 0.000 0.196 66 D C 2.782 179.075 176.300 -0.011 0.000 0.992 66 D CA 0.815 54.812 54.000 -0.005 0.000 0.833 66 D CB -0.469 40.330 40.800 -0.001 0.000 0.954 66 D HN 0.206 nan 8.370 nan 0.000 0.455 67 V N 1.348 121.255 119.914 -0.011 0.000 2.307 67 V HA -0.210 3.910 4.120 -0.000 0.000 0.245 67 V C 2.022 178.102 176.094 -0.024 0.000 1.045 67 V CA 1.462 63.750 62.300 -0.020 0.000 1.024 67 V CB -0.488 31.320 31.823 -0.025 0.000 0.651 67 V HN 0.141 nan 8.190 nan 0.000 0.449 68 N N 0.740 119.428 118.700 -0.020 0.000 2.104 68 N HA -0.129 4.611 4.740 -0.000 0.000 0.190 68 N C 1.851 177.353 175.510 -0.013 0.000 1.024 68 N CA 1.730 54.771 53.050 -0.015 0.000 0.853 68 N CB -0.564 37.915 38.487 -0.013 0.000 1.008 68 N HN 0.499 nan 8.380 nan 0.000 0.424 69 A N 0.660 123.470 122.820 -0.016 0.000 1.930 69 A HA 0.094 4.414 4.320 -0.000 0.000 0.217 69 A C 2.318 179.882 177.584 -0.033 0.000 1.175 69 A CA 1.730 53.754 52.037 -0.022 0.000 0.627 69 A CB -0.703 18.286 19.000 -0.019 0.000 0.815 69 A HN 0.310 nan 8.150 nan 0.000 0.443 70 A N -0.418 122.383 122.820 -0.032 0.000 1.930 70 A HA -0.011 4.309 4.320 -0.000 0.000 0.217 70 A C 1.953 179.504 177.584 -0.054 0.000 1.175 70 A CA 1.612 53.624 52.037 -0.041 0.000 0.627 70 A CB -0.477 18.503 19.000 -0.032 0.000 0.815 70 A HN 0.383 nan 8.150 nan 0.000 0.443 71 I N 0.011 120.555 120.570 -0.044 0.000 2.315 71 I HA -0.160 4.010 4.170 -0.000 0.000 0.248 71 I C 2.813 178.882 176.117 -0.081 0.000 1.117 71 I CA 1.115 62.383 61.300 -0.054 0.000 1.404 71 I CB -0.549 37.446 38.000 -0.008 0.000 1.071 71 I HN 0.306 nan 8.210 nan 0.000 0.419 72 A N 0.106 122.897 122.820 -0.049 0.000 1.933 72 A HA -0.109 4.211 4.320 -0.000 0.000 0.218 72 A C 2.513 180.041 177.584 -0.094 0.000 1.175 72 A CA 1.750 53.754 52.037 -0.056 0.000 0.628 72 A CB -1.037 17.948 19.000 -0.025 0.000 0.814 72 A HN 0.390 nan 8.150 nan 0.000 0.444 73 A N -0.949 121.814 122.820 -0.095 0.000 1.933 73 A HA -0.076 4.244 4.320 -0.000 0.000 0.218 73 A C 2.298 179.768 177.584 -0.190 0.000 1.175 73 A CA 2.268 54.227 52.037 -0.129 0.000 0.628 73 A CB -1.217 17.716 19.000 -0.112 0.000 0.814 73 A HN 0.427 nan 8.150 nan 0.000 0.444 74 T N 0.055 114.513 114.554 -0.161 0.000 2.708 74 T HA -0.137 4.213 4.350 -0.000 0.000 0.266 74 T C 1.982 176.590 174.700 -0.152 0.000 1.037 74 T CA 1.618 63.627 62.100 -0.153 0.000 1.146 74 T CB -0.255 68.576 68.868 -0.062 0.000 0.865 74 T HN 0.270 nan 8.240 nan 0.000 0.435 75 M N 1.181 120.677 119.600 -0.174 0.000 2.108 75 M HA -0.045 4.435 4.480 -0.000 0.000 0.261 75 M C 2.335 178.553 176.300 -0.136 0.000 1.066 75 M CA 1.327 56.516 55.300 -0.185 0.000 1.107 75 M CB -1.047 31.387 32.600 -0.276 0.000 1.356 75 M HN 0.325 nan 8.290 nan 0.000 0.406 76 E N -0.080 120.032 120.200 -0.146 0.000 2.072 76 E HA -0.248 4.102 4.350 -0.000 0.000 0.191 76 E C 1.994 178.493 176.600 -0.169 0.000 0.985 76 E CA 1.407 57.728 56.400 -0.131 0.000 0.801 76 E CB 0.104 29.732 29.700 -0.121 0.000 0.750 76 E HN 0.457 nan 8.360 nan 0.000 0.452 77 Q N -0.834 118.787 119.800 -0.298 0.000 2.096 77 Q HA -0.070 4.270 4.340 -0.000 0.000 0.197 77 Q C 1.265 177.047 176.000 -0.364 0.000 0.964 77 Q CA 1.492 57.007 55.803 -0.481 0.000 0.838 77 Q CB -0.001 28.189 28.738 -0.914 0.000 0.906 77 Q HN 0.219 nan 8.270 nan 0.000 0.444 78 F N -2.178 117.721 119.950 -0.085 0.000 2.706 78 F HA 0.447 4.974 4.527 -0.000 0.000 0.308 78 F C 1.493 177.241 175.800 -0.087 0.000 1.095 78 F CA 0.231 58.179 58.000 -0.087 0.000 1.244 78 F CB 0.580 39.517 39.000 -0.105 0.000 1.063 78 F HN 0.172 nan 8.300 nan 0.000 0.582 79 G N 0.589 109.425 108.800 0.059 0.000 2.179 79 G HA2 0.047 4.007 3.960 -0.000 0.000 0.260 79 G HA3 0.047 4.007 3.960 -0.000 0.000 0.260 79 G C 0.249 175.134 174.900 -0.025 0.000 0.977 79 G CA 0.226 45.328 45.100 0.004 0.000 0.641 79 G HN 0.951 nan 8.290 nan 0.000 0.533 80 A N -1.357 121.444 122.820 -0.032 0.000 2.544 80 A HA 0.748 5.068 4.320 -0.000 0.000 0.291 80 A C -1.357 176.179 177.584 -0.079 0.000 1.055 80 A CA -0.245 51.753 52.037 -0.065 0.000 0.651 80 A CB 0.715 19.692 19.000 -0.039 0.000 1.296 80 A HN 0.977 nan 8.150 nan 0.000 0.431 81 I N 1.590 122.106 120.570 -0.090 0.000 2.493 81 I HA 0.289 4.459 4.170 -0.000 0.000 0.279 81 I C -0.412 175.654 176.117 -0.084 0.000 1.045 81 I CA -0.433 60.809 61.300 -0.097 0.000 1.106 81 I CB 1.841 39.781 38.000 -0.101 0.000 1.216 81 I HN 0.729 nan 8.210 nan 0.000 0.459 82 D N 4.159 124.494 120.400 -0.108 0.000 2.262 82 D HA 0.113 4.753 4.640 -0.000 0.000 0.212 82 D C 0.419 176.657 176.300 -0.103 0.000 0.964 82 D CA 1.217 55.161 54.000 -0.092 0.000 0.875 82 D CB 1.075 41.819 40.800 -0.093 0.000 0.996 82 D HN 0.166 nan 8.370 nan 0.000 0.497 83 V N 1.447 121.265 119.914 -0.160 0.000 2.841 83 V HA 0.357 4.476 4.120 -0.000 0.000 0.310 83 V C -1.032 174.949 176.094 -0.189 0.000 1.090 83 V CA -0.988 61.215 62.300 -0.162 0.000 0.930 83 V CB 2.894 34.594 31.823 -0.205 0.000 1.014 83 V HN -0.060 nan 8.190 nan 0.000 0.425 84 L N 5.356 126.503 121.223 -0.127 0.000 2.349 84 L HA 0.758 5.098 4.340 -0.000 0.000 0.278 84 L C -0.862 175.966 176.870 -0.071 0.000 0.996 84 L CA -0.142 54.630 54.840 -0.114 0.000 0.825 84 L CB 1.877 43.880 42.059 -0.094 0.000 1.243 84 L HN 0.438 nan 8.230 nan 0.000 0.412 85 V N 5.289 125.167 119.914 -0.061 0.000 2.313 85 V HA 0.424 4.544 4.120 -0.000 0.000 0.278 85 V C -0.121 175.972 176.094 -0.002 0.000 1.017 85 V CA -0.662 61.641 62.300 0.005 0.000 0.823 85 V CB 0.969 32.838 31.823 0.078 0.000 1.010 85 V HN 0.709 nan 8.190 nan 0.000 0.443 86 N N 4.044 122.742 118.700 -0.004 0.000 2.605 86 N HA 0.078 4.818 4.740 -0.000 0.000 0.258 86 N C 0.836 176.353 175.510 0.011 0.000 1.156 86 N CA 0.117 53.165 53.050 -0.005 0.000 1.008 86 N CB 0.743 39.222 38.487 -0.014 0.000 1.354 86 N HN 0.756 nan 8.380 nan 0.000 0.509 87 N N 1.421 120.134 118.700 0.022 0.000 2.454 87 N HA 0.037 4.777 4.740 -0.000 0.000 0.177 87 N C 0.253 175.785 175.510 0.036 0.000 1.049 87 N CA -0.153 52.918 53.050 0.035 0.000 0.887 87 N CB 0.245 38.763 38.487 0.051 0.000 1.095 87 N HN 0.378 nan 8.380 nan 0.000 0.446 88 A N -0.202 122.636 122.820 0.030 0.000 2.587 88 A HA 0.478 4.798 4.320 -0.000 0.000 0.235 88 A C 0.586 178.188 177.584 0.031 0.000 1.044 88 A CA 0.787 52.842 52.037 0.030 0.000 0.754 88 A CB -0.628 18.385 19.000 0.022 0.000 0.968 88 A HN 0.494 nan 8.150 nan 0.000 0.509 89 G N 0.567 109.394 108.800 0.044 0.000 2.579 89 G HA2 0.587 4.547 3.960 -0.000 0.000 0.292 89 G HA3 0.587 4.547 3.960 -0.000 0.000 0.292 89 G C -0.871 174.078 174.900 0.082 0.000 1.484 89 G CA -0.122 45.014 45.100 0.060 0.000 0.813 89 G HN 1.536 nan 8.290 nan 0.000 0.515 90 I N -2.067 118.566 120.570 0.103 0.000 2.934 90 I HA 0.748 4.918 4.170 -0.000 0.000 0.306 90 I C 0.859 177.088 176.117 0.187 0.000 1.110 90 I CA -0.751 60.608 61.300 0.097 0.000 1.019 90 I CB 2.316 40.343 38.000 0.046 0.000 1.227 90 I HN 0.560 nan 8.210 nan 0.000 0.434 91 T N -0.595 114.022 114.554 0.104 0.000 3.037 91 T HA 0.551 4.901 4.350 -0.000 0.000 0.252 91 T C 0.898 175.652 174.700 0.090 0.000 1.073 91 T CA 0.265 62.415 62.100 0.083 0.000 1.091 91 T CB -0.062 68.741 68.868 -0.109 0.000 0.935 91 T HN 1.844 nan 8.240 nan 0.000 0.488 92 G N 2.304 111.133 108.800 0.050 0.000 2.629 92 G HA2 0.063 4.023 3.960 -0.000 0.000 0.686 92 G HA3 0.063 4.023 3.960 -0.000 0.000 0.686 92 G C -0.594 174.311 174.900 0.007 0.000 1.232 92 G CA -0.555 44.568 45.100 0.038 0.000 0.803 92 G HN 0.796 nan 8.290 nan 0.000 0.638 93 N N -0.906 117.794 118.700 -0.000 0.000 2.294 93 N HA 0.440 5.179 4.740 -0.000 0.000 0.275 93 N C 1.988 177.494 175.510 -0.006 0.000 1.291 93 N CA 0.713 53.749 53.050 -0.022 0.000 0.933 93 N CB -0.008 38.463 38.487 -0.026 0.000 1.096 93 N HN 1.369 nan 8.380 nan 0.000 0.525 94 S N -2.075 113.620 115.700 -0.009 0.000 2.469 94 S HA -0.117 4.353 4.470 -0.000 0.000 0.238 94 S C 0.982 175.598 174.600 0.026 0.000 0.998 94 S CA 0.831 59.045 58.200 0.023 0.000 0.957 94 S CB -0.621 62.607 63.200 0.047 0.000 0.764 94 S HN 0.649 nan 8.310 nan 0.000 0.514 95 E N 1.194 121.404 120.200 0.018 0.000 2.442 95 E HA 0.256 4.606 4.350 -0.000 0.000 0.195 95 E C 0.682 177.295 176.600 0.023 0.000 1.030 95 E CA 0.325 56.733 56.400 0.015 0.000 0.869 95 E CB 0.059 29.764 29.700 0.008 0.000 0.857 95 E HN 0.638 nan 8.360 nan 0.000 0.505 96 A N 1.695 124.537 122.820 0.038 0.000 3.037 96 A HA 0.374 4.694 4.320 -0.000 0.000 0.272 96 A C 0.680 178.306 177.584 0.069 0.000 1.723 96 A CA 0.112 52.187 52.037 0.064 0.000 1.413 96 A CB -0.415 18.629 19.000 0.074 0.000 1.112 96 A HN 0.238 nan 8.150 nan 0.000 0.606 97 G N -0.007 108.826 108.800 0.055 0.000 3.374 97 G HA2 0.445 4.405 3.960 -0.000 0.000 0.200 97 G HA3 0.445 4.405 3.960 -0.000 0.000 0.200 97 G C 0.584 175.531 174.900 0.078 0.000 1.801 97 G CA 0.387 45.523 45.100 0.060 0.000 0.842 97 G HN 1.139 nan 8.290 nan 0.000 0.688 98 V N 0.052 120.006 119.914 0.066 0.000 3.051 98 V HA 0.322 4.442 4.120 -0.000 0.000 0.306 98 V C 1.786 177.933 176.094 0.089 0.000 1.083 98 V CA -0.130 62.229 62.300 0.098 0.000 1.104 98 V CB 1.115 33.016 31.823 0.130 0.000 1.027 98 V HN 0.599 nan 8.190 nan 0.000 0.483 99 L N 1.754 123.049 121.223 0.121 0.000 1.990 99 L HA -0.192 4.148 4.340 -0.000 0.000 0.213 99 L C 2.906 179.825 176.870 0.081 0.000 1.072 99 L CA 2.509 57.410 54.840 0.102 0.000 0.755 99 L CB -0.689 41.425 42.059 0.091 0.000 0.889 99 L HN 1.123 nan 8.230 nan 0.000 0.432 100 H N -1.303 117.775 119.070 0.014 0.000 2.456 100 H HA -0.121 4.435 4.556 -0.000 0.000 0.296 100 H C 1.532 176.866 175.328 0.010 0.000 1.079 100 H CA 1.690 57.739 56.048 0.003 0.000 1.322 100 H CB -0.769 28.994 29.762 0.002 0.000 1.388 100 H HN 0.513 nan 8.280 nan 0.000 0.538 101 T N -1.280 112.977 114.554 -0.495 0.000 3.105 101 T HA 0.066 4.416 4.350 -0.000 0.000 0.253 101 T C 0.897 175.519 174.700 -0.129 0.000 1.047 101 T CA 0.155 62.037 62.100 -0.363 0.000 0.944 101 T CB -0.414 68.204 68.868 -0.417 0.000 1.016 101 T HN 0.383 nan 8.240 nan 0.000 0.544 102 T N 2.865 117.386 114.554 -0.055 0.000 2.794 102 T HA 0.402 4.752 4.350 -0.000 0.000 0.296 102 T C -2.784 171.933 174.700 0.027 0.000 0.949 102 T CA -1.713 60.397 62.100 0.017 0.000 1.101 102 T CB 0.227 69.147 68.868 0.086 0.000 0.905 102 T HN 0.002 nan 8.240 nan 0.000 0.516 103 P HA 0.058 nan 4.420 nan 0.000 0.265 103 P C 1.152 178.495 177.300 0.072 0.000 1.193 103 P CA -0.393 62.728 63.100 0.036 0.000 0.765 103 P CB 0.534 32.254 31.700 0.032 0.000 0.823 104 V N 2.893 122.841 119.914 0.056 0.000 2.324 104 V HA -0.256 3.864 4.120 -0.000 0.000 0.250 104 V C 2.243 178.418 176.094 0.135 0.000 1.060 104 V CA 2.047 64.398 62.300 0.084 0.000 1.042 104 V CB -0.958 30.888 31.823 0.039 0.000 0.650 104 V HN 0.723 nan 8.190 nan 0.000 0.450 105 E N -0.088 120.163 120.200 0.086 0.000 2.118 105 E HA -0.266 4.084 4.350 -0.000 0.000 0.195 105 E C 2.205 178.853 176.600 0.079 0.000 0.992 105 E CA 1.428 57.872 56.400 0.073 0.000 0.804 105 E CB -0.064 29.663 29.700 0.044 0.000 0.741 105 E HN 0.583 nan 8.360 nan 0.000 0.458 106 Q N -0.391 119.462 119.800 0.089 0.000 2.123 106 Q HA -0.110 4.230 4.340 -0.000 0.000 0.199 106 Q C 2.072 178.132 176.000 0.100 0.000 0.966 106 Q CA 0.935 56.785 55.803 0.078 0.000 0.845 106 Q CB -0.560 28.221 28.738 0.072 0.000 0.907 106 Q HN 0.354 nan 8.270 nan 0.000 0.439 107 F N 2.443 122.404 119.950 0.019 0.000 2.102 107 F HA -0.207 4.320 4.527 -0.000 0.000 0.298 107 F C 1.511 177.320 175.800 0.015 0.000 1.105 107 F CA 1.584 59.597 58.000 0.021 0.000 1.239 107 F CB -0.016 38.995 39.000 0.018 0.000 0.991 107 F HN 0.022 nan 8.300 nan 0.000 0.474 108 D N 0.438 120.921 120.400 0.138 0.000 2.144 108 D HA -0.201 4.439 4.640 -0.000 0.000 0.199 108 D C 2.163 178.420 176.300 -0.071 0.000 0.984 108 D CA 1.317 55.330 54.000 0.021 0.000 0.834 108 D CB -0.435 40.425 40.800 0.100 0.000 0.955 108 D HN 0.365 nan 8.370 nan 0.000 0.465 109 K N 0.781 121.160 120.400 -0.036 0.000 2.057 109 K HA -0.090 4.230 4.320 -0.000 0.000 0.206 109 K C 2.018 178.574 176.600 -0.072 0.000 1.050 109 K CA 0.718 56.982 56.287 -0.037 0.000 0.935 109 K CB 0.063 32.557 32.500 -0.009 0.000 0.715 109 K HN -0.090 nan 8.250 nan 0.000 0.439 110 V N 1.462 121.313 119.914 -0.105 0.000 2.343 110 V HA -0.269 3.851 4.120 -0.000 0.000 0.247 110 V C 2.465 178.446 176.094 -0.188 0.000 1.051 110 V CA 1.481 63.713 62.300 -0.112 0.000 1.036 110 V CB -0.339 31.431 31.823 -0.088 0.000 0.654 110 V HN 0.406 nan 8.190 nan 0.000 0.451 111 M N -0.204 119.196 119.600 -0.333 0.000 2.159 111 M HA -0.094 4.386 4.480 -0.000 0.000 0.263 111 M C 2.386 178.586 176.300 -0.166 0.000 1.063 111 M CA 2.070 57.178 55.300 -0.319 0.000 1.110 111 M CB -1.474 30.837 32.600 -0.483 0.000 1.374 111 M HN 0.413 nan 8.290 nan 0.000 0.411 112 A N -0.135 122.611 122.820 -0.123 0.000 1.873 112 A HA -0.062 4.258 4.320 -0.000 0.000 0.215 112 A C 2.461 180.023 177.584 -0.037 0.000 1.186 112 A CA 1.731 53.733 52.037 -0.059 0.000 0.616 112 A CB -0.851 18.127 19.000 -0.037 0.000 0.823 112 A HN 0.286 nan 8.150 nan 0.000 0.442 113 V N 0.708 120.597 119.914 -0.042 0.000 2.255 113 V HA -0.190 3.930 4.120 -0.000 0.000 0.243 113 V C 2.163 178.241 176.094 -0.027 0.000 1.038 113 V CA 2.111 64.398 62.300 -0.022 0.000 1.008 113 V CB -0.997 30.818 31.823 -0.013 0.000 0.645 113 V HN 0.528 nan 8.190 nan 0.000 0.449 114 N N -0.213 118.456 118.700 -0.052 0.000 2.309 114 N HA -0.079 4.661 4.740 -0.000 0.000 0.182 114 N C 1.329 176.798 175.510 -0.069 0.000 1.018 114 N CA 1.266 54.274 53.050 -0.069 0.000 0.876 114 N CB 0.032 38.448 38.487 -0.120 0.000 0.972 114 N HN 0.423 nan 8.380 nan 0.000 0.434 115 V N -0.575 119.300 119.914 -0.064 0.000 2.950 115 V HA 0.151 4.271 4.120 -0.000 0.000 0.231 115 V C 2.112 178.217 176.094 0.017 0.000 1.205 115 V CA 0.052 62.328 62.300 -0.040 0.000 1.239 115 V CB -0.256 31.522 31.823 -0.076 0.000 1.050 115 V HN 0.006 nan 8.190 nan 0.000 0.498 116 R N 1.029 121.533 120.500 0.006 0.000 2.105 116 R HA -0.147 4.193 4.340 -0.000 0.000 0.239 116 R C 2.180 178.554 176.300 0.124 0.000 1.135 116 R CA 1.953 58.097 56.100 0.073 0.000 0.967 116 R CB -0.702 29.616 30.300 0.031 0.000 0.861 116 R HN 0.553 nan 8.270 nan 0.000 0.442 117 G N 0.784 109.617 108.800 0.055 0.000 2.422 117 G HA2 -0.206 3.754 3.960 -0.000 0.000 0.218 117 G HA3 -0.206 3.754 3.960 -0.000 0.000 0.218 117 G C 1.446 176.367 174.900 0.035 0.000 1.146 117 G CA 0.702 45.826 45.100 0.039 0.000 0.769 117 G HN 0.281 nan 8.290 nan 0.000 0.547 118 I N -0.429 120.167 120.570 0.043 0.000 2.353 118 I HA -0.028 4.142 4.170 -0.000 0.000 0.248 118 I C 2.387 178.535 176.117 0.053 0.000 1.119 118 I CA 0.642 61.959 61.300 0.028 0.000 1.417 118 I CB -0.238 37.773 38.000 0.019 0.000 1.078 118 I HN 0.200 nan 8.210 nan 0.000 0.421 119 F N 2.009 121.937 119.950 -0.037 0.000 2.102 119 F HA -0.202 4.325 4.527 -0.000 0.000 0.298 119 F C 2.176 177.957 175.800 -0.032 0.000 1.105 119 F CA 1.691 59.671 58.000 -0.032 0.000 1.239 119 F CB -0.333 38.652 39.000 -0.024 0.000 0.991 119 F HN -0.125 nan 8.300 nan 0.000 0.474 120 L N 0.025 121.204 121.223 -0.075 0.000 2.046 120 L HA -0.121 4.219 4.340 -0.000 0.000 0.208 120 L C 2.827 179.582 176.870 -0.191 0.000 1.077 120 L CA 1.338 56.068 54.840 -0.183 0.000 0.747 120 L CB -1.617 40.442 42.059 -0.000 0.000 0.896 120 L HN 0.369 nan 8.230 nan 0.000 0.432 121 G N -0.822 107.908 108.800 -0.116 0.000 2.421 121 G HA2 -0.230 3.730 3.960 -0.000 0.000 0.216 121 G HA3 -0.230 3.730 3.960 -0.000 0.000 0.216 121 G C 1.600 176.413 174.900 -0.145 0.000 1.171 121 G CA 0.944 45.982 45.100 -0.104 0.000 0.775 121 G HN 0.403 nan 8.290 nan 0.000 0.543 122 C N -0.233 118.960 119.300 -0.177 0.000 2.440 122 C HA 0.107 4.567 4.460 -0.000 0.000 0.278 122 C C 2.791 177.610 174.990 -0.285 0.000 1.295 122 C CA 0.755 59.646 59.018 -0.212 0.000 1.738 122 C CB -0.796 26.831 27.740 -0.188 0.000 1.987 122 C HN 0.551 nan 8.230 nan 0.000 0.492 123 R N 1.189 121.445 120.500 -0.406 0.000 2.096 123 R HA -0.109 4.231 4.340 -0.000 0.000 0.235 123 R C 2.095 178.240 176.300 -0.260 0.000 1.127 123 R CA 1.708 57.550 56.100 -0.429 0.000 0.968 123 R CB -0.272 29.603 30.300 -0.708 0.000 0.861 123 R HN 0.494 nan 8.270 nan 0.000 0.440 124 A N 0.317 123.015 122.820 -0.203 0.000 1.970 124 A HA -0.038 4.282 4.320 -0.000 0.000 0.216 124 A C 2.097 179.656 177.584 -0.042 0.000 1.170 124 A CA 1.146 53.119 52.037 -0.107 0.000 0.645 124 A CB -0.224 18.733 19.000 -0.071 0.000 0.816 124 A HN 0.318 nan 8.150 nan 0.000 0.447 125 V N -2.541 117.335 119.914 -0.064 0.000 2.878 125 V HA 0.033 4.153 4.120 -0.000 0.000 0.250 125 V C 2.131 178.194 176.094 -0.051 0.000 1.075 125 V CA 1.101 63.399 62.300 -0.004 0.000 1.096 125 V CB -0.814 30.978 31.823 -0.050 0.000 0.724 125 V HN 0.368 nan 8.190 nan 0.000 0.467 126 L N 0.245 121.375 121.223 -0.156 0.000 2.042 126 L HA -0.068 4.272 4.340 -0.000 0.000 0.210 126 L C 0.282 177.070 176.870 -0.138 0.000 1.076 126 L CA 2.194 56.910 54.840 -0.207 0.000 0.749 126 L CB -1.802 40.033 42.059 -0.373 0.000 0.893 126 L HN 0.349 nan 8.230 nan 0.000 0.432 127 P HA -0.177 nan 4.420 nan 0.000 0.216 127 P C 1.339 178.515 177.300 -0.206 0.000 1.150 127 P CA 1.452 64.432 63.100 -0.199 0.000 0.843 127 P CB -0.121 31.394 31.700 -0.308 0.000 0.787 128 H N -1.546 117.492 119.070 -0.053 0.000 2.333 128 H HA 0.075 4.631 4.556 -0.000 0.000 0.302 128 H C 2.024 177.326 175.328 -0.043 0.000 1.075 128 H CA 1.286 57.307 56.048 -0.045 0.000 1.348 128 H CB -0.784 28.947 29.762 -0.051 0.000 1.393 128 H HN 0.181 nan 8.280 nan 0.000 0.509 129 M N 0.264 119.899 119.600 0.058 0.000 2.159 129 M HA -0.137 4.343 4.480 -0.000 0.000 0.263 129 M C 2.492 178.798 176.300 0.010 0.000 1.063 129 M CA 1.222 56.528 55.300 0.010 0.000 1.110 129 M CB -0.307 32.272 32.600 -0.036 0.000 1.374 129 M HN 0.116 nan 8.290 nan 0.000 0.411 130 L N 0.103 121.330 121.223 0.006 0.000 2.012 130 L HA -0.228 4.112 4.340 -0.000 0.000 0.210 130 L C 2.359 179.241 176.870 0.021 0.000 1.073 130 L CA 1.271 56.127 54.840 0.028 0.000 0.748 130 L CB -0.598 41.484 42.059 0.039 0.000 0.891 130 L HN 0.337 nan 8.230 nan 0.000 0.431 131 L N -0.974 120.257 121.223 0.013 0.000 2.201 131 L HA -0.207 4.133 4.340 -0.000 0.000 0.212 131 L C 2.530 179.414 176.870 0.023 0.000 1.105 131 L CA 1.029 55.879 54.840 0.017 0.000 0.775 131 L CB -0.376 41.695 42.059 0.020 0.000 0.913 131 L HN 0.345 nan 8.230 nan 0.000 0.440 132 Q N -0.324 119.492 119.800 0.027 0.000 2.297 132 Q HA -0.021 4.319 4.340 -0.000 0.000 0.204 132 Q C 1.608 177.616 176.000 0.013 0.000 0.962 132 Q CA 0.833 56.648 55.803 0.019 0.000 0.879 132 Q CB 0.107 28.854 28.738 0.015 0.000 0.947 132 Q HN 0.603 nan 8.270 nan 0.000 0.462 133 G N -0.124 108.685 108.800 0.016 0.000 2.157 133 G HA2 -0.222 3.738 3.960 -0.000 0.000 0.248 133 G HA3 -0.222 3.738 3.960 -0.000 0.000 0.248 133 G C -0.019 174.889 174.900 0.014 0.000 0.979 133 G CA 0.061 45.171 45.100 0.016 0.000 0.650 133 G HN 0.643 nan 8.290 nan 0.000 0.529 134 A N -1.425 121.400 122.820 0.009 0.000 2.577 134 A HA 1.007 5.327 4.320 -0.000 0.000 0.297 134 A C -0.060 177.519 177.584 -0.009 0.000 1.060 134 A CA 0.309 52.348 52.037 0.002 0.000 0.697 134 A CB 1.230 20.230 19.000 -0.001 0.000 1.281 134 A HN 2.167 nan 8.150 nan 0.000 0.402 135 G N -0.385 108.405 108.800 -0.017 0.000 2.702 135 G HA2 0.651 4.611 3.960 -0.000 0.000 0.296 135 G HA3 0.651 4.611 3.960 -0.000 0.000 0.296 135 G C -1.890 172.986 174.900 -0.039 0.000 1.463 135 G CA -0.286 44.793 45.100 -0.035 0.000 0.890 135 G HN 1.400 nan 8.290 nan 0.000 0.534 136 V N 1.762 121.648 119.914 -0.047 0.000 2.588 136 V HA 0.623 4.743 4.120 -0.000 0.000 0.304 136 V C -0.375 175.690 176.094 -0.047 0.000 1.042 136 V CA -0.612 61.664 62.300 -0.041 0.000 0.877 136 V CB 1.701 33.508 31.823 -0.026 0.000 0.996 136 V HN 0.683 nan 8.190 nan 0.000 0.425 137 I N 4.320 124.863 120.570 -0.045 0.000 2.465 137 I HA 0.584 4.754 4.170 -0.000 0.000 0.291 137 I C -0.908 175.197 176.117 -0.020 0.000 1.014 137 I CA -0.877 60.396 61.300 -0.045 0.000 1.093 137 I CB 2.304 40.263 38.000 -0.069 0.000 1.267 137 I HN 0.274 nan 8.210 nan 0.000 0.431 138 V N 5.665 125.578 119.914 -0.002 0.000 2.407 138 V HA 0.408 4.528 4.120 -0.000 0.000 0.291 138 V C -0.430 175.673 176.094 0.013 0.000 1.018 138 V CA -0.783 61.527 62.300 0.017 0.000 0.842 138 V CB 1.607 33.460 31.823 0.050 0.000 0.996 138 V HN 0.620 nan 8.190 nan 0.000 0.426 139 N N 4.317 123.021 118.700 0.007 0.000 2.430 139 N HA 0.485 5.225 4.740 -0.000 0.000 0.292 139 N C -0.685 174.831 175.510 0.010 0.000 1.051 139 N CA -0.605 52.447 53.050 0.002 0.000 0.917 139 N CB 2.138 40.620 38.487 -0.008 0.000 1.164 139 N HN 0.396 nan 8.380 nan 0.000 0.484 140 I N 2.127 122.704 120.570 0.012 0.000 2.281 140 I HA 0.223 4.393 4.170 -0.000 0.000 0.293 140 I C 1.112 177.227 176.117 -0.003 0.000 1.085 140 I CA -0.348 60.963 61.300 0.019 0.000 1.257 140 I CB -0.372 37.650 38.000 0.035 0.000 1.430 140 I HN 0.483 nan 8.210 nan 0.000 0.489 141 A N 5.205 128.017 122.820 -0.014 0.000 3.748 141 A HA 0.786 5.106 4.320 -0.000 0.000 0.180 141 A C 0.454 178.012 177.584 -0.044 0.000 1.758 141 A CA 0.033 52.037 52.037 -0.054 0.000 1.736 141 A CB 0.598 19.564 19.000 -0.055 0.000 1.559 141 A HN 0.608 nan 8.150 nan 0.000 0.575 142 S N -3.658 112.005 115.700 -0.060 0.000 2.686 142 S HA 0.257 4.727 4.470 -0.000 0.000 0.273 142 S C 0.388 174.932 174.600 -0.095 0.000 1.060 142 S CA 0.130 58.305 58.200 -0.042 0.000 0.845 142 S CB 0.480 63.658 63.200 -0.037 0.000 1.086 142 S HN 1.798 nan 8.310 nan 0.000 0.461 143 V N 1.415 121.273 119.914 -0.092 0.000 2.867 143 V HA 0.200 4.320 4.120 -0.000 0.000 0.260 143 V C 2.272 178.225 176.094 -0.236 0.000 1.099 143 V CA 2.056 64.303 62.300 -0.088 0.000 1.122 143 V CB -1.573 30.249 31.823 -0.002 0.000 0.708 143 V HN 1.183 nan 8.190 nan 0.000 0.490 144 A N 0.283 122.798 122.820 -0.508 0.000 2.216 144 A HA -0.031 4.289 4.320 -0.000 0.000 0.214 144 A C 2.312 179.732 177.584 -0.272 0.000 1.160 144 A CA 1.578 53.269 52.037 -0.576 0.000 0.725 144 A CB -0.684 17.880 19.000 -0.727 0.000 0.784 144 A HN 0.573 nan 8.150 nan 0.000 0.472 145 S N -0.718 114.863 115.700 -0.199 0.000 2.489 145 S HA 0.119 4.589 4.470 -0.000 0.000 0.228 145 S C 1.461 176.015 174.600 -0.076 0.000 0.995 145 S CA 0.908 59.032 58.200 -0.128 0.000 0.934 145 S CB -0.112 63.028 63.200 -0.099 0.000 0.771 145 S HN 0.592 nan 8.310 nan 0.000 0.522 146 L N 0.253 121.438 121.223 -0.063 0.000 2.547 146 L HA 0.318 4.658 4.340 -0.000 0.000 0.218 146 L C 0.333 177.206 176.870 0.005 0.000 1.048 146 L CA -0.057 54.773 54.840 -0.016 0.000 0.859 146 L CB 0.231 42.296 42.059 0.010 0.000 1.128 146 L HN 0.157 nan 8.230 nan 0.000 0.483 147 V N -3.107 116.811 119.914 0.005 0.000 3.074 147 V HA 0.880 5.000 4.120 -0.000 0.000 0.314 147 V C -0.407 175.702 176.094 0.024 0.000 1.117 147 V CA -1.006 61.325 62.300 0.053 0.000 1.014 147 V CB 1.590 33.499 31.823 0.142 0.000 1.057 147 V HN -0.015 nan 8.190 nan 0.000 0.438 148 A N 1.429 124.301 122.820 0.086 0.000 2.310 148 A HA 0.759 5.079 4.320 -0.000 0.000 0.299 148 A C -0.576 177.170 177.584 0.269 0.000 1.147 148 A CA -0.519 51.582 52.037 0.108 0.000 0.818 148 A CB 0.310 19.378 19.000 0.113 0.000 1.096 148 A HN 0.797 nan 8.150 nan 0.000 0.495 149 F N 2.569 122.612 119.950 0.156 0.000 2.424 149 F HA 0.269 4.796 4.527 -0.000 0.000 0.356 149 F C -1.775 174.094 175.800 0.116 0.000 1.110 149 F CA -2.082 56.004 58.000 0.144 0.000 1.161 149 F CB 1.411 40.483 39.000 0.120 0.000 1.115 149 F HN 0.398 nan 8.300 nan 0.000 0.507 150 P HA 0.076 nan 4.420 nan 0.000 0.268 150 P C 0.438 177.821 177.300 0.137 0.000 1.205 150 P CA 0.522 63.724 63.100 0.170 0.000 0.771 150 P CB 0.685 32.457 31.700 0.119 0.000 0.858 151 G N 2.088 110.962 108.800 0.124 0.000 2.168 151 G HA2 -0.251 3.709 3.960 -0.000 0.000 0.257 151 G HA3 -0.251 3.709 3.960 -0.000 0.000 0.257 151 G C 0.252 175.220 174.900 0.114 0.000 0.997 151 G CA -0.241 44.919 45.100 0.100 0.000 0.708 151 G HN 0.543 nan 8.290 nan 0.000 0.520 152 R N 0.197 120.798 120.500 0.169 0.000 2.655 152 R HA 0.423 4.763 4.340 -0.000 0.000 0.261 152 R C 1.078 177.522 176.300 0.241 0.000 1.624 152 R CA 0.273 56.491 56.100 0.197 0.000 1.655 152 R CB 0.314 30.748 30.300 0.224 0.000 1.356 152 R HN 0.234 nan 8.270 nan 0.000 0.684 153 S N 0.678 116.495 115.700 0.194 0.000 2.355 153 S HA -0.086 4.384 4.470 -0.000 0.000 0.222 153 S C 1.875 176.603 174.600 0.214 0.000 1.031 153 S CA 1.601 59.915 58.200 0.190 0.000 0.993 153 S CB 0.328 63.626 63.200 0.164 0.000 0.859 153 S HN 0.560 nan 8.310 nan 0.000 0.453 154 A N 0.171 123.133 122.820 0.236 0.000 1.902 154 A HA -0.073 4.247 4.320 -0.000 0.000 0.217 154 A C 2.047 179.695 177.584 0.108 0.000 1.181 154 A CA 1.773 53.932 52.037 0.203 0.000 0.623 154 A CB -1.279 17.823 19.000 0.170 0.000 0.818 154 A HN 0.766 nan 8.150 nan 0.000 0.443 155 Y N 1.074 121.397 120.300 0.039 0.000 2.145 155 Y HA -0.202 4.348 4.550 -0.000 0.000 0.286 155 Y C 2.683 178.581 175.900 -0.003 0.000 1.145 155 Y CA 2.435 60.546 58.100 0.019 0.000 1.148 155 Y CB -0.668 37.837 38.460 0.076 0.000 0.981 155 Y HN 0.300 nan 8.280 nan 0.000 0.507 156 T N -0.437 114.220 114.554 0.172 0.000 2.720 156 T HA -0.191 4.159 4.350 -0.000 0.000 0.268 156 T C 1.734 176.396 174.700 -0.063 0.000 1.037 156 T CA 2.060 64.168 62.100 0.015 0.000 1.144 156 T CB -0.586 68.341 68.868 0.097 0.000 0.864 156 T HN 0.441 nan 8.240 nan 0.000 0.444 157 T N 2.134 116.692 114.554 0.007 0.000 2.708 157 T HA -0.150 4.200 4.350 -0.000 0.000 0.266 157 T C 2.479 177.133 174.700 -0.077 0.000 1.037 157 T CA 1.743 63.852 62.100 0.014 0.000 1.146 157 T CB -0.578 68.373 68.868 0.139 0.000 0.865 157 T HN 0.628 nan 8.240 nan 0.000 0.435 158 S N 1.751 117.358 115.700 -0.155 0.000 2.370 158 S HA -0.144 4.326 4.470 -0.000 0.000 0.226 158 S C 1.961 176.428 174.600 -0.222 0.000 1.033 158 S CA 0.865 58.940 58.200 -0.208 0.000 1.011 158 S CB -0.332 62.714 63.200 -0.256 0.000 0.852 158 S HN 0.256 nan 8.310 nan 0.000 0.457 159 K N 1.358 121.572 120.400 -0.309 0.000 2.217 159 K HA 0.113 4.433 4.320 -0.000 0.000 0.202 159 K C 2.333 178.832 176.600 -0.168 0.000 1.051 159 K CA 1.057 57.171 56.287 -0.287 0.000 0.952 159 K CB -1.229 31.019 32.500 -0.421 0.000 0.736 159 K HN 0.562 nan 8.250 nan 0.000 0.453 160 G N 1.280 110.002 108.800 -0.130 0.000 2.402 160 G HA2 -0.217 3.743 3.960 -0.000 0.000 0.216 160 G HA3 -0.217 3.743 3.960 -0.000 0.000 0.216 160 G C 1.694 176.557 174.900 -0.061 0.000 1.162 160 G CA 1.018 46.072 45.100 -0.077 0.000 0.777 160 G HN 0.360 nan 8.290 nan 0.000 0.539 161 A N 0.137 122.916 122.820 -0.067 0.000 1.930 161 A HA 0.129 4.449 4.320 -0.000 0.000 0.217 161 A C 2.586 180.141 177.584 -0.048 0.000 1.175 161 A CA 1.657 53.663 52.037 -0.051 0.000 0.627 161 A CB -0.539 18.426 19.000 -0.058 0.000 0.815 161 A HN 0.236 nan 8.150 nan 0.000 0.443 162 V N -0.178 119.694 119.914 -0.070 0.000 2.343 162 V HA -0.238 3.882 4.120 -0.000 0.000 0.247 162 V C 2.489 178.561 176.094 -0.037 0.000 1.051 162 V CA 1.983 64.250 62.300 -0.055 0.000 1.036 162 V CB -0.790 30.984 31.823 -0.082 0.000 0.654 162 V HN 0.592 nan 8.190 nan 0.000 0.451 163 L N -0.086 121.110 121.223 -0.046 0.000 2.046 163 L HA -0.144 4.196 4.340 -0.000 0.000 0.208 163 L C 2.424 179.285 176.870 -0.015 0.000 1.077 163 L CA 1.903 56.726 54.840 -0.029 0.000 0.747 163 L CB -0.823 41.215 42.059 -0.035 0.000 0.896 163 L HN 0.257 nan 8.230 nan 0.000 0.432 164 Q N -0.595 119.196 119.800 -0.015 0.000 2.172 164 Q HA -0.135 4.205 4.340 -0.000 0.000 0.200 164 Q C 2.327 178.334 176.000 0.011 0.000 0.964 164 Q CA 1.663 57.465 55.803 -0.003 0.000 0.855 164 Q CB -0.504 28.230 28.738 -0.006 0.000 0.918 164 Q HN 0.611 nan 8.270 nan 0.000 0.444 165 L N 0.501 121.731 121.223 0.012 0.000 2.046 165 L HA -0.177 4.163 4.340 -0.000 0.000 0.208 165 L C 2.000 178.891 176.870 0.035 0.000 1.077 165 L CA 1.406 56.267 54.840 0.036 0.000 0.747 165 L CB -0.365 41.719 42.059 0.042 0.000 0.896 165 L HN 0.156 nan 8.230 nan 0.000 0.432 166 T N -0.036 114.527 114.554 0.015 0.000 2.652 166 T HA -0.237 4.113 4.350 -0.000 0.000 0.267 166 T C 1.835 176.546 174.700 0.019 0.000 1.039 166 T CA 1.921 64.027 62.100 0.011 0.000 1.153 166 T CB -0.161 68.707 68.868 0.000 0.000 0.863 166 T HN 0.350 nan 8.240 nan 0.000 0.428 167 K N 0.918 121.328 120.400 0.015 0.000 2.097 167 K HA -0.059 4.261 4.320 -0.000 0.000 0.206 167 K C 2.762 179.382 176.600 0.033 0.000 1.049 167 K CA 1.256 57.553 56.287 0.016 0.000 0.933 167 K CB -0.278 32.227 32.500 0.007 0.000 0.717 167 K HN 0.226 nan 8.250 nan 0.000 0.442 168 S N 0.753 116.480 115.700 0.045 0.000 2.353 168 S HA -0.135 4.335 4.470 -0.000 0.000 0.222 168 S C 2.045 176.719 174.600 0.124 0.000 1.035 168 S CA 1.365 59.607 58.200 0.069 0.000 1.025 168 S CB -0.241 63.006 63.200 0.078 0.000 0.902 168 S HN 0.086 nan 8.310 nan 0.000 0.440 169 V N 2.237 122.234 119.914 0.139 0.000 2.407 169 V HA -0.110 4.010 4.120 -0.000 0.000 0.248 169 V C 2.920 179.148 176.094 0.223 0.000 1.055 169 V CA 1.728 64.160 62.300 0.221 0.000 1.049 169 V CB -1.430 30.418 31.823 0.041 0.000 0.662 169 V HN 0.642 nan 8.190 nan 0.000 0.455 170 A N -0.298 122.584 122.820 0.102 0.000 1.877 170 A HA -0.150 4.170 4.320 -0.000 0.000 0.216 170 A C 2.399 180.018 177.584 0.058 0.000 1.186 170 A CA 2.054 54.129 52.037 0.064 0.000 0.620 170 A CB -0.665 18.345 19.000 0.016 0.000 0.822 170 A HN 0.322 nan 8.150 nan 0.000 0.443 171 V N 0.592 120.531 119.914 0.042 0.000 2.358 171 V HA -0.202 3.918 4.120 -0.000 0.000 0.246 171 V C 1.990 178.074 176.094 -0.017 0.000 1.047 171 V CA 2.297 64.602 62.300 0.008 0.000 1.035 171 V CB -0.683 31.140 31.823 0.001 0.000 0.658 171 V HN 0.504 nan 8.190 nan 0.000 0.452 172 D N -1.446 118.943 120.400 -0.018 0.000 2.234 172 D HA -0.069 4.571 4.640 -0.000 0.000 0.205 172 D C 1.541 177.608 176.300 -0.387 0.000 0.962 172 D CA 1.199 55.069 54.000 -0.216 0.000 0.855 172 D CB 0.033 40.641 40.800 -0.319 0.000 0.951 172 D HN 0.596 nan 8.370 nan 0.000 0.500 173 Y N -0.152 120.140 120.300 -0.014 0.000 2.481 173 Y HA 0.413 4.963 4.550 -0.000 0.000 0.247 173 Y C 2.021 177.911 175.900 -0.017 0.000 1.151 173 Y CA -0.267 57.823 58.100 -0.016 0.000 1.238 173 Y CB 0.061 38.510 38.460 -0.018 0.000 1.179 173 Y HN -0.136 nan 8.280 nan 0.000 0.524 174 A N 0.535 123.409 122.820 0.091 0.000 1.948 174 A HA -0.169 4.151 4.320 -0.000 0.000 0.220 174 A C 2.487 180.092 177.584 0.035 0.000 1.177 174 A CA 2.009 54.074 52.037 0.046 0.000 0.636 174 A CB -1.256 17.747 19.000 0.006 0.000 0.815 174 A HN 0.475 nan 8.150 nan 0.000 0.449 175 G N -1.485 107.325 108.800 0.017 0.000 2.509 175 G HA2 0.054 4.014 3.960 -0.000 0.000 0.218 175 G HA3 0.054 4.014 3.960 -0.000 0.000 0.218 175 G C 1.195 176.108 174.900 0.020 0.000 1.124 175 G CA 1.056 46.162 45.100 0.010 0.000 0.776 175 G HN 0.488 nan 8.290 nan 0.000 0.547 176 S N -0.288 115.437 115.700 0.042 0.000 2.575 176 S HA 0.418 4.888 4.470 -0.000 0.000 0.237 176 S C 1.520 176.156 174.600 0.060 0.000 0.975 176 S CA 0.393 58.626 58.200 0.055 0.000 0.960 176 S CB 0.378 63.629 63.200 0.085 0.000 0.822 176 S HN 1.028 nan 8.310 nan 0.000 0.472 177 G N 1.396 110.226 108.800 0.051 0.000 2.157 177 G HA2 -0.227 3.733 3.960 -0.000 0.000 0.248 177 G HA3 -0.227 3.733 3.960 -0.000 0.000 0.248 177 G C -0.090 174.831 174.900 0.034 0.000 0.979 177 G CA -0.274 44.849 45.100 0.038 0.000 0.650 177 G HN 0.463 nan 8.290 nan 0.000 0.529 178 I N 0.319 120.921 120.570 0.054 0.000 2.437 178 I HA 0.605 4.775 4.170 -0.000 0.000 0.298 178 I C 0.664 176.793 176.117 0.020 0.000 0.984 178 I CA -0.848 60.470 61.300 0.030 0.000 1.214 178 I CB 1.608 39.629 38.000 0.035 0.000 1.365 178 I HN 0.121 nan 8.210 nan 0.000 0.469 179 R N 4.801 125.296 120.500 -0.009 0.000 2.534 179 R HA 0.693 5.033 4.340 -0.000 0.000 0.301 179 R C -1.871 174.413 176.300 -0.027 0.000 0.961 179 R CA -0.439 55.650 56.100 -0.019 0.000 0.871 179 R CB 1.678 31.959 30.300 -0.033 0.000 1.170 179 R HN 0.761 nan 8.270 nan 0.000 0.446 180 C N 5.238 124.525 119.300 -0.021 0.000 2.516 180 C HA 0.629 5.089 4.460 -0.000 0.000 0.338 180 C C -1.497 173.484 174.990 -0.015 0.000 1.132 180 C CA -0.531 58.474 59.018 -0.021 0.000 1.310 180 C CB 0.696 28.425 27.740 -0.018 0.000 1.898 180 C HN 0.914 nan 8.230 nan 0.000 0.452 181 N N 2.529 121.222 118.700 -0.012 0.000 2.455 181 N HA 0.804 5.544 4.740 -0.000 0.000 0.278 181 N C -1.175 174.339 175.510 0.008 0.000 1.291 181 N CA -0.369 52.680 53.050 -0.002 0.000 0.780 181 N CB 2.267 40.754 38.487 -0.001 0.000 1.520 181 N HN 0.872 nan 8.380 nan 0.000 0.486 182 A N 0.544 123.373 122.820 0.015 0.000 2.365 182 A HA 0.643 4.963 4.320 -0.000 0.000 0.318 182 A C -0.567 177.036 177.584 0.031 0.000 1.091 182 A CA -0.559 51.487 52.037 0.016 0.000 0.763 182 A CB 1.000 20.001 19.000 0.002 0.000 1.248 182 A HN 0.310 nan 8.150 nan 0.000 0.442 183 V N 0.657 120.592 119.914 0.035 0.000 2.509 183 V HA 0.274 4.394 4.120 -0.000 0.000 0.284 183 V C -0.211 175.901 176.094 0.029 0.000 1.047 183 V CA -0.356 61.971 62.300 0.044 0.000 0.952 183 V CB 1.162 33.016 31.823 0.051 0.000 0.988 183 V HN 0.922 nan 8.190 nan 0.000 0.469 184 C N 6.789 126.106 119.300 0.029 0.000 2.439 184 C HA 0.411 4.871 4.460 -0.000 0.000 0.298 184 C C -2.343 172.664 174.990 0.029 0.000 1.094 184 C CA -1.370 57.658 59.018 0.017 0.000 1.609 184 C CB -0.079 27.666 27.740 0.008 0.000 1.723 184 C HN 0.660 nan 8.230 nan 0.000 0.423 185 P HA 0.288 nan 4.420 nan 0.000 0.274 185 P C 0.525 177.857 177.300 0.053 0.000 1.231 185 P CA 0.528 63.657 63.100 0.048 0.000 0.790 185 P CB 0.864 32.599 31.700 0.058 0.000 0.951 186 G N 1.209 110.027 108.800 0.030 0.000 3.137 186 G HA2 0.351 4.311 3.960 -0.000 0.000 0.163 186 G HA3 0.351 4.311 3.960 -0.000 0.000 0.163 186 G C -0.453 174.440 174.900 -0.011 0.000 1.602 186 G CA -0.121 44.964 45.100 -0.025 0.000 1.067 186 G HN 0.439 nan 8.290 nan 0.000 0.568 187 M N 1.245 120.791 119.600 -0.090 0.000 2.105 187 M HA 0.444 4.924 4.480 -0.000 0.000 0.350 187 M C -1.139 175.143 176.300 -0.029 0.000 1.308 187 M CA -0.878 54.371 55.300 -0.085 0.000 1.108 187 M CB 0.240 32.760 32.600 -0.134 0.000 1.622 187 M HN 0.082 nan 8.290 nan 0.000 0.468 188 I N 3.522 124.085 120.570 -0.011 0.000 2.530 188 I HA 0.330 4.500 4.170 -0.000 0.000 0.297 188 I C -0.247 175.870 176.117 -0.000 0.000 1.011 188 I CA -0.694 60.609 61.300 0.004 0.000 1.107 188 I CB 1.581 39.594 38.000 0.022 0.000 1.285 188 I HN 0.639 nan 8.210 nan 0.000 0.436 189 E N 4.325 124.528 120.200 0.005 0.000 2.104 189 E HA 0.370 4.720 4.350 -0.000 0.000 0.278 189 E C -0.427 176.181 176.600 0.013 0.000 1.127 189 E CA 0.003 56.407 56.400 0.007 0.000 0.897 189 E CB 0.423 30.129 29.700 0.010 0.000 1.043 189 E HN 0.784 nan 8.360 nan 0.000 0.410 190 T N 0.956 115.518 114.554 0.013 0.000 2.787 190 T HA 0.397 4.747 4.350 -0.000 0.000 0.297 190 T C -2.185 172.522 174.700 0.013 0.000 1.221 190 T CA -1.668 60.440 62.100 0.013 0.000 1.006 190 T CB 1.292 70.169 68.868 0.015 0.000 1.328 190 T HN 0.034 nan 8.240 nan 0.000 0.509 191 P HA 0.018 nan 4.420 nan 0.000 0.219 191 P C 1.646 178.939 177.300 -0.012 0.000 1.146 191 P CA 1.091 64.191 63.100 -0.000 0.000 0.808 191 P CB -0.023 31.670 31.700 -0.010 0.000 0.779 192 M N -1.424 118.169 119.600 -0.012 0.000 2.229 192 M HA -0.087 4.393 4.480 -0.000 0.000 0.264 192 M C 1.348 177.633 176.300 -0.024 0.000 1.063 192 M CA 2.021 57.306 55.300 -0.025 0.000 1.114 192 M CB -0.360 32.232 32.600 -0.013 0.000 1.387 192 M HN 0.059 nan 8.290 nan 0.000 0.420 193 T N -4.128 110.423 114.554 -0.004 0.000 3.003 193 T HA 0.057 4.407 4.350 -0.000 0.000 0.261 193 T C 1.366 176.096 174.700 0.049 0.000 1.003 193 T CA -0.229 61.873 62.100 0.002 0.000 0.917 193 T CB 0.041 68.891 68.868 -0.030 0.000 1.084 193 T HN 0.353 nan 8.240 nan 0.000 0.522 194 Q N -0.134 119.704 119.800 0.063 0.000 2.118 194 Q HA -0.235 4.105 4.340 -0.000 0.000 0.211 194 Q C 1.757 177.858 176.000 0.169 0.000 0.998 194 Q CA 2.148 58.006 55.803 0.092 0.000 0.872 194 Q CB -0.321 28.469 28.738 0.087 0.000 0.925 194 Q HN 0.641 nan 8.270 nan 0.000 0.414 195 W N 1.388 122.670 121.300 -0.030 0.000 2.301 195 W HA -0.264 4.396 4.660 -0.000 0.000 0.325 195 W C 2.691 179.190 176.519 -0.033 0.000 1.250 195 W CA 2.267 59.595 57.345 -0.028 0.000 1.261 195 W CB -0.769 28.674 29.460 -0.029 0.000 1.157 195 W HN 0.243 nan 8.180 nan 0.000 0.473 196 R N 0.133 120.738 120.500 0.176 0.000 2.070 196 R HA -0.183 4.157 4.340 -0.000 0.000 0.233 196 R C 2.207 178.501 176.300 -0.009 0.000 1.137 196 R CA 2.179 58.301 56.100 0.038 0.000 0.945 196 R CB -1.092 29.225 30.300 0.028 0.000 0.845 196 R HN 0.255 nan 8.270 nan 0.000 0.430 197 L N 1.072 122.298 121.223 0.006 0.000 2.353 197 L HA -0.131 4.209 4.340 -0.000 0.000 0.220 197 L C 1.673 178.536 176.870 -0.012 0.000 1.133 197 L CA 0.760 55.595 54.840 -0.009 0.000 0.798 197 L CB -0.400 41.657 42.059 -0.003 0.000 0.922 197 L HN 0.243 nan 8.230 nan 0.000 0.445 198 D N -0.042 120.351 120.400 -0.011 0.000 2.269 198 D HA -0.073 4.567 4.640 -0.000 0.000 0.208 198 D C 0.766 177.035 176.300 -0.051 0.000 0.963 198 D CA 0.784 54.770 54.000 -0.024 0.000 0.864 198 D CB 0.086 40.872 40.800 -0.022 0.000 0.936 198 D HN 0.444 nan 8.370 nan 0.000 0.505 199 Q N 0.818 120.575 119.800 -0.071 0.000 2.337 199 Q HA 0.139 4.479 4.340 -0.000 0.000 0.255 199 Q C -1.786 174.182 176.000 -0.054 0.000 0.997 199 Q CA -1.639 54.116 55.803 -0.080 0.000 0.925 199 Q CB 1.647 30.316 28.738 -0.114 0.000 1.212 199 Q HN -0.051 nan 8.270 nan 0.000 0.436 200 P HA -0.311 nan 4.420 nan 0.000 0.216 200 P C 1.153 178.435 177.300 -0.030 0.000 1.154 200 P CA 1.423 64.504 63.100 -0.031 0.000 0.865 200 P CB 0.233 31.916 31.700 -0.028 0.000 0.789 201 E N -0.053 120.125 120.200 -0.037 0.000 2.152 201 E HA -0.125 4.225 4.350 -0.000 0.000 0.192 201 E C 1.886 178.466 176.600 -0.032 0.000 0.983 201 E CA 1.152 57.533 56.400 -0.032 0.000 0.818 201 E CB -1.134 28.544 29.700 -0.036 0.000 0.758 201 E HN 0.284 nan 8.360 nan 0.000 0.467 202 L N 0.177 121.376 121.223 -0.041 0.000 2.162 202 L HA 0.088 4.428 4.340 -0.000 0.000 0.205 202 L C 3.062 179.913 176.870 -0.032 0.000 1.086 202 L CA 0.723 55.539 54.840 -0.040 0.000 0.778 202 L CB -0.436 41.592 42.059 -0.052 0.000 0.928 202 L HN 0.079 nan 8.230 nan 0.000 0.446 203 R N 0.674 121.156 120.500 -0.030 0.000 2.096 203 R HA -0.222 4.118 4.340 -0.000 0.000 0.235 203 R C 1.863 178.155 176.300 -0.013 0.000 1.127 203 R CA 2.077 58.164 56.100 -0.022 0.000 0.968 203 R CB -0.136 30.153 30.300 -0.019 0.000 0.861 203 R HN 0.274 nan 8.270 nan 0.000 0.440 204 D N -0.043 120.349 120.400 -0.013 0.000 2.144 204 D HA -0.174 4.466 4.640 -0.000 0.000 0.199 204 D C 1.826 178.124 176.300 -0.002 0.000 0.984 204 D CA 1.345 55.341 54.000 -0.007 0.000 0.834 204 D CB 0.159 40.953 40.800 -0.010 0.000 0.955 204 D HN 0.332 nan 8.370 nan 0.000 0.465 205 Q N -0.451 119.345 119.800 -0.007 0.000 2.119 205 Q HA -0.094 4.246 4.340 -0.000 0.000 0.201 205 Q C 2.348 178.355 176.000 0.011 0.000 0.972 205 Q CA 0.917 56.719 55.803 -0.001 0.000 0.847 205 Q CB 0.125 28.858 28.738 -0.008 0.000 0.903 205 Q HN 0.257 nan 8.270 nan 0.000 0.433 206 V N 1.161 121.078 119.914 0.006 0.000 2.307 206 V HA -0.237 3.883 4.120 -0.000 0.000 0.245 206 V C 2.181 178.310 176.094 0.058 0.000 1.045 206 V CA 1.436 63.750 62.300 0.023 0.000 1.024 206 V CB -0.432 31.379 31.823 -0.020 0.000 0.651 206 V HN 0.335 nan 8.190 nan 0.000 0.449 207 L N 0.232 121.476 121.223 0.034 0.000 2.127 207 L HA -0.184 4.156 4.340 -0.000 0.000 0.211 207 L C 2.612 179.506 176.870 0.040 0.000 1.089 207 L CA 1.447 56.311 54.840 0.039 0.000 0.757 207 L CB -0.713 41.358 42.059 0.020 0.000 0.899 207 L HN 0.378 nan 8.230 nan 0.000 0.434 208 A N -0.468 122.369 122.820 0.028 0.000 2.070 208 A HA -0.128 4.192 4.320 -0.000 0.000 0.220 208 A C 2.017 179.607 177.584 0.010 0.000 1.159 208 A CA 1.172 53.218 52.037 0.015 0.000 0.656 208 A CB -0.239 18.765 19.000 0.006 0.000 0.800 208 A HN 0.273 nan 8.150 nan 0.000 0.453 209 R N -0.739 119.781 120.500 0.033 0.000 2.393 209 R HA 0.367 4.707 4.340 -0.000 0.000 0.244 209 R C -0.497 175.822 176.300 0.031 0.000 0.920 209 R CA 0.107 56.194 56.100 -0.021 0.000 1.076 209 R CB -0.222 30.061 30.300 -0.028 0.000 1.119 209 R HN 0.475 nan 8.270 nan 0.000 0.524 210 I N 1.863 122.497 120.570 0.106 0.000 2.390 210 I HA 0.224 4.394 4.170 -0.000 0.000 0.283 210 I C -1.690 174.468 176.117 0.069 0.000 1.016 210 I CA -2.278 59.108 61.300 0.144 0.000 1.151 210 I CB 2.346 40.439 38.000 0.155 0.000 1.293 210 I HN -0.291 nan 8.210 nan 0.000 0.458 211 P HA -0.217 nan 4.420 nan 0.000 0.216 211 P C 1.428 178.747 177.300 0.032 0.000 1.150 211 P CA 1.206 64.323 63.100 0.029 0.000 0.843 211 P CB 0.223 31.937 31.700 0.024 0.000 0.787 212 Q N -0.320 119.506 119.800 0.043 0.000 2.364 212 Q HA -0.113 4.227 4.340 -0.000 0.000 0.207 212 Q C 0.018 176.037 176.000 0.030 0.000 0.970 212 Q CA 0.750 56.573 55.803 0.034 0.000 0.888 212 Q CB -0.289 28.471 28.738 0.038 0.000 0.951 212 Q HN -0.133 nan 8.270 nan 0.000 0.469 213 K N 1.007 121.429 120.400 0.036 0.000 3.096 213 K HA -0.182 4.138 4.320 -0.000 0.000 0.266 213 K C -1.298 175.317 176.600 0.025 0.000 1.043 213 K CA 1.172 57.477 56.287 0.029 0.000 0.758 213 K CB -1.697 30.815 32.500 0.020 0.000 1.260 213 K HN 0.547 nan 8.250 nan 0.000 0.481 214 E N -0.354 119.864 120.200 0.030 0.000 2.383 214 E HA 0.456 4.806 4.350 -0.000 0.000 0.275 214 E C -0.311 176.304 176.600 0.025 0.000 0.918 214 E CA -1.044 55.370 56.400 0.023 0.000 0.764 214 E CB 1.613 31.325 29.700 0.020 0.000 1.252 214 E HN -0.094 nan 8.360 nan 0.000 0.449 215 I N 1.880 122.460 120.570 0.016 0.000 2.385 215 I HA 0.286 4.456 4.170 -0.000 0.000 0.294 215 I C 1.007 177.131 176.117 0.011 0.000 0.988 215 I CA -0.052 61.254 61.300 0.010 0.000 1.265 215 I CB 0.816 38.817 38.000 0.003 0.000 1.388 215 I HN 0.616 nan 8.210 nan 0.000 0.480 216 G N 4.313 113.120 108.800 0.011 0.000 2.651 216 G HA2 0.479 4.439 3.960 -0.000 0.000 0.260 216 G HA3 0.479 4.439 3.960 -0.000 0.000 0.260 216 G C -0.038 174.870 174.900 0.013 0.000 1.216 216 G CA -0.090 45.019 45.100 0.014 0.000 0.913 216 G HN 0.703 nan 8.290 nan 0.000 0.535 217 T N -3.684 110.879 114.554 0.015 0.000 2.907 217 T HA 0.599 4.949 4.350 -0.000 0.000 0.290 217 T C 1.278 175.990 174.700 0.020 0.000 1.066 217 T CA 0.206 62.316 62.100 0.017 0.000 1.012 217 T CB 1.689 70.567 68.868 0.017 0.000 1.184 217 T HN 0.911 nan 8.240 nan 0.000 0.522 218 A N 0.490 123.323 122.820 0.022 0.000 2.015 218 A HA 0.317 4.637 4.320 -0.000 0.000 0.219 218 A C 2.482 180.080 177.584 0.023 0.000 1.163 218 A CA 1.607 53.658 52.037 0.025 0.000 0.646 218 A CB -1.409 17.606 19.000 0.024 0.000 0.806 218 A HN 1.261 nan 8.150 nan 0.000 0.448 219 A N -0.522 122.311 122.820 0.021 0.000 1.930 219 A HA -0.184 4.136 4.320 -0.000 0.000 0.217 219 A C 2.086 179.676 177.584 0.010 0.000 1.175 219 A CA 1.580 53.628 52.037 0.017 0.000 0.627 219 A CB -0.458 18.554 19.000 0.019 0.000 0.815 219 A HN 0.645 nan 8.150 nan 0.000 0.443 220 Q N -0.639 119.168 119.800 0.011 0.000 2.172 220 Q HA -0.047 4.293 4.340 -0.000 0.000 0.200 220 Q C 2.041 178.049 176.000 0.012 0.000 0.964 220 Q CA 1.284 57.091 55.803 0.008 0.000 0.855 220 Q CB -0.226 28.517 28.738 0.009 0.000 0.918 220 Q HN 0.476 nan 8.270 nan 0.000 0.444 221 V N 0.944 120.869 119.914 0.019 0.000 2.358 221 V HA -0.259 3.861 4.120 -0.000 0.000 0.246 221 V C 2.238 178.345 176.094 0.020 0.000 1.047 221 V CA 1.828 64.144 62.300 0.027 0.000 1.035 221 V CB -0.840 31.004 31.823 0.034 0.000 0.658 221 V HN 0.395 nan 8.190 nan 0.000 0.452 222 A N -0.298 122.527 122.820 0.009 0.000 1.972 222 A HA -0.242 4.078 4.320 -0.000 0.000 0.219 222 A C 1.973 179.536 177.584 -0.036 0.000 1.169 222 A CA 1.919 53.945 52.037 -0.018 0.000 0.635 222 A CB -0.563 18.423 19.000 -0.023 0.000 0.810 222 A HN 0.536 nan 8.150 nan 0.000 0.446 223 D N 0.177 120.568 120.400 -0.014 0.000 2.117 223 D HA -0.076 4.564 4.640 -0.000 0.000 0.197 223 D C 2.243 178.562 176.300 0.031 0.000 0.987 223 D CA 1.607 55.603 54.000 -0.007 0.000 0.829 223 D CB -0.414 40.381 40.800 -0.008 0.000 0.961 223 D HN 0.425 nan 8.370 nan 0.000 0.460 224 A N 0.507 123.351 122.820 0.040 0.000 1.898 224 A HA -0.105 4.215 4.320 -0.000 0.000 0.216 224 A C 2.536 180.197 177.584 0.128 0.000 1.181 224 A CA 1.082 53.175 52.037 0.094 0.000 0.620 224 A CB -0.661 18.378 19.000 0.066 0.000 0.819 224 A HN 0.138 nan 8.150 nan 0.000 0.442 225 V N 0.049 119.999 119.914 0.058 0.000 2.295 225 V HA -0.292 3.828 4.120 -0.000 0.000 0.246 225 V C 2.684 178.773 176.094 -0.007 0.000 1.049 225 V CA 2.022 64.347 62.300 0.040 0.000 1.024 225 V CB -0.710 31.130 31.823 0.028 0.000 0.648 225 V HN 0.487 nan 8.190 nan 0.000 0.447 226 M N -0.796 118.752 119.600 -0.086 0.000 2.108 226 M HA -0.173 4.307 4.480 -0.000 0.000 0.261 226 M C 2.173 178.463 176.300 -0.016 0.000 1.066 226 M CA 1.798 57.004 55.300 -0.157 0.000 1.107 226 M CB -1.476 31.012 32.600 -0.187 0.000 1.356 226 M HN 0.455 nan 8.290 nan 0.000 0.406 227 F N 1.304 121.215 119.950 -0.066 0.000 2.069 227 F HA -0.199 4.328 4.527 -0.000 0.000 0.298 227 F C 2.085 177.879 175.800 -0.010 0.000 1.113 227 F CA 1.646 59.628 58.000 -0.031 0.000 1.214 227 F CB -0.589 38.400 39.000 -0.019 0.000 0.978 227 F HN 0.028 nan 8.300 nan 0.000 0.474 228 L N -0.159 120.991 121.223 -0.121 0.000 2.191 228 L HA -0.155 4.185 4.340 -0.000 0.000 0.212 228 L C 2.572 179.346 176.870 -0.159 0.000 1.103 228 L CA 1.040 55.757 54.840 -0.205 0.000 0.769 228 L CB -0.992 41.067 42.059 -0.001 0.000 0.908 228 L HN 0.313 nan 8.230 nan 0.000 0.438 229 A N -0.496 122.280 122.820 -0.074 0.000 2.123 229 A HA 0.254 4.574 4.320 -0.000 0.000 0.214 229 A C 1.308 178.875 177.584 -0.029 0.000 1.152 229 A CA 0.828 52.867 52.037 0.003 0.000 0.728 229 A CB -0.374 18.723 19.000 0.163 0.000 0.814 229 A HN 0.367 nan 8.150 nan 0.000 0.464 230 G N -0.759 107.980 108.800 -0.101 0.000 2.795 230 G HA2 0.415 4.375 3.960 -0.000 0.000 0.267 230 G HA3 0.415 4.375 3.960 -0.000 0.000 0.267 230 G C 0.432 175.266 174.900 -0.110 0.000 1.362 230 G CA 0.272 45.324 45.100 -0.080 0.000 1.048 230 G HN 0.346 nan 8.290 nan 0.000 0.547 231 E N -0.697 119.466 120.200 -0.062 0.000 2.409 231 E HA -0.078 4.272 4.350 -0.000 0.000 0.198 231 E C 0.300 176.869 176.600 -0.052 0.000 1.024 231 E CA 1.079 57.451 56.400 -0.047 0.000 0.861 231 E CB 0.070 29.759 29.700 -0.018 0.000 0.788 231 E HN 0.237 nan 8.360 nan 0.000 0.521 232 D N 0.692 121.047 120.400 -0.076 0.000 2.340 232 D HA 0.118 4.758 4.640 -0.000 0.000 0.220 232 D C 0.466 176.670 176.300 -0.160 0.000 1.039 232 D CA 0.623 54.610 54.000 -0.022 0.000 0.866 232 D CB 0.874 41.759 40.800 0.143 0.000 0.913 232 D HN 0.335 nan 8.370 nan 0.000 0.523 233 A N 0.116 122.736 122.820 -0.333 0.000 2.610 233 A HA 0.155 4.475 4.320 -0.000 0.000 0.290 233 A C 1.617 179.111 177.584 -0.149 0.000 1.001 233 A CA -0.180 51.622 52.037 -0.392 0.000 1.004 233 A CB -0.396 18.085 19.000 -0.864 0.000 1.220 233 A HN 0.088 nan 8.150 nan 0.000 0.507 234 T N -3.776 110.749 114.554 -0.048 0.000 3.025 234 T HA -0.144 4.206 4.350 -0.000 0.000 0.270 234 T C 1.113 175.890 174.700 0.128 0.000 1.126 234 T CA 1.574 63.686 62.100 0.021 0.000 1.105 234 T CB -0.400 68.484 68.868 0.027 0.000 0.884 234 T HN 0.395 nan 8.240 nan 0.000 0.522 235 Y N 1.063 121.342 120.300 -0.035 0.000 2.531 235 Y HA 0.509 5.059 4.550 -0.000 0.000 0.249 235 Y C 0.111 176.008 175.900 -0.005 0.000 1.168 235 Y CA -1.643 56.450 58.100 -0.011 0.000 1.226 235 Y CB 0.615 39.078 38.460 0.005 0.000 1.177 235 Y HN 0.009 nan 8.280 nan 0.000 0.527 236 V N 2.781 122.688 119.914 -0.013 0.000 2.389 236 V HA 0.274 4.394 4.120 -0.000 0.000 0.264 236 V C -0.361 175.679 176.094 -0.089 0.000 1.049 236 V CA -0.261 62.007 62.300 -0.054 0.000 0.932 236 V CB 0.608 32.414 31.823 -0.028 0.000 1.011 236 V HN 0.266 nan 8.190 nan 0.000 0.475 237 N N 3.100 121.731 118.700 -0.114 0.000 2.455 237 N HA 0.463 5.203 4.740 -0.000 0.000 0.285 237 N C 0.365 175.833 175.510 -0.070 0.000 1.080 237 N CA 0.466 53.462 53.050 -0.089 0.000 0.932 237 N CB 2.102 40.522 38.487 -0.112 0.000 1.610 237 N HN 0.804 nan 8.380 nan 0.000 0.493 238 G N 0.926 109.704 108.800 -0.036 0.000 2.143 238 G HA2 -0.092 3.868 3.960 -0.000 0.000 0.248 238 G HA3 -0.092 3.868 3.960 -0.000 0.000 0.248 238 G C 0.106 174.997 174.900 -0.015 0.000 0.991 238 G CA 0.468 45.556 45.100 -0.021 0.000 0.689 238 G HN 0.887 nan 8.290 nan 0.000 0.522 239 A N -0.569 122.245 122.820 -0.011 0.000 2.282 239 A HA 0.996 5.316 4.320 -0.000 0.000 0.319 239 A C 0.432 178.027 177.584 0.019 0.000 1.121 239 A CA 0.441 52.482 52.037 0.006 0.000 0.836 239 A CB 1.450 20.461 19.000 0.018 0.000 1.146 239 A HN 2.032 nan 8.150 nan 0.000 0.494 240 A N 1.092 123.926 122.820 0.024 0.000 2.287 240 A HA 0.599 4.919 4.320 -0.000 0.000 0.317 240 A C -0.666 176.943 177.584 0.043 0.000 1.220 240 A CA -0.346 51.707 52.037 0.026 0.000 0.835 240 A CB 0.389 19.398 19.000 0.015 0.000 1.180 240 A HN 1.118 nan 8.150 nan 0.000 0.500 241 L N 4.780 126.037 121.223 0.056 0.000 2.272 241 L HA 0.470 4.810 4.340 -0.000 0.000 0.284 241 L C -0.959 175.939 176.870 0.047 0.000 1.045 241 L CA -0.611 54.269 54.840 0.066 0.000 0.842 241 L CB 0.832 42.955 42.059 0.107 0.000 1.224 241 L HN 0.448 nan 8.230 nan 0.000 0.430 242 V N 6.635 126.573 119.914 0.040 0.000 2.488 242 V HA 0.193 4.313 4.120 -0.000 0.000 0.277 242 V C 0.399 176.516 176.094 0.037 0.000 1.046 242 V CA 0.056 62.380 62.300 0.040 0.000 0.986 242 V CB 1.285 33.136 31.823 0.047 0.000 0.989 242 V HN 0.802 nan 8.190 nan 0.000 0.475 243 M N 6.079 125.702 119.600 0.039 0.000 1.960 243 M HA 0.366 4.846 4.480 -0.000 0.000 0.271 243 M C -0.843 175.482 176.300 0.042 0.000 0.862 243 M CA -0.377 54.943 55.300 0.032 0.000 0.854 243 M CB 0.702 33.318 32.600 0.026 0.000 1.575 243 M HN 0.829 nan 8.290 nan 0.000 0.375 244 D N 1.250 121.685 120.400 0.058 0.000 2.602 244 D HA 0.196 4.836 4.640 -0.000 0.000 0.265 244 D C 0.833 177.197 176.300 0.107 0.000 1.454 244 D CA 0.321 54.368 54.000 0.078 0.000 0.795 244 D CB -0.018 40.849 40.800 0.111 0.000 1.140 244 D HN 0.764 nan 8.370 nan 0.000 0.486 245 G N 0.737 109.583 108.800 0.076 0.000 2.283 245 G HA2 -0.022 3.938 3.960 -0.000 0.000 0.280 245 G HA3 -0.022 3.938 3.960 -0.000 0.000 0.280 245 G C 1.090 176.047 174.900 0.094 0.000 1.029 245 G CA 0.904 46.049 45.100 0.075 0.000 0.840 245 G HN 1.495 nan 8.290 nan 0.000 0.505 246 A N -3.063 119.818 122.820 0.101 0.000 3.080 246 A HA -0.278 4.042 4.320 -0.000 0.000 0.254 246 A C 1.291 178.956 177.584 0.135 0.000 1.277 246 A CA 1.848 53.943 52.037 0.096 0.000 1.065 246 A CB -2.149 16.884 19.000 0.056 0.000 1.160 246 A HN 1.990 nan 8.150 nan 0.000 0.886 247 Y N 1.682 122.010 120.300 0.047 0.000 2.114 247 Y HA -0.255 4.295 4.550 -0.000 0.000 0.282 247 Y C 2.671 178.610 175.900 0.065 0.000 1.165 247 Y CA 3.515 61.653 58.100 0.063 0.000 1.148 247 Y CB -0.275 38.240 38.460 0.093 0.000 0.972 247 Y HN 0.843 nan 8.280 nan 0.000 0.504 248 T N -2.363 112.368 114.554 0.295 0.000 3.113 248 T HA 0.225 4.575 4.350 -0.000 0.000 0.256 248 T C 1.607 176.349 174.700 0.070 0.000 1.131 248 T CA 0.407 62.613 62.100 0.176 0.000 1.074 248 T CB -0.312 68.668 68.868 0.188 0.000 0.944 248 T HN 0.352 nan 8.240 nan 0.000 0.516 249 A N 0.379 123.232 122.820 0.054 0.000 2.238 249 A HA 0.577 4.897 4.320 -0.000 0.000 0.208 249 A C 0.860 178.445 177.584 0.002 0.000 1.177 249 A CA -0.241 51.812 52.037 0.028 0.000 0.804 249 A CB -0.319 18.699 19.000 0.031 0.000 0.823 249 A HN 0.689 nan 8.150 nan 0.000 0.482 250 I N 0.000 120.554 120.570 -0.026 0.000 2.984 250 I HA 0.000 4.170 4.170 -0.000 0.000 0.288 250 I CA 0.000 61.273 61.300 -0.045 0.000 1.566 250 I CB 0.000 37.963 38.000 -0.061 0.000 1.214 250 I HN 0.000 nan 8.210 nan 0.000 0.494