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 3g9n_1_A DATA FIRST_RESID 1 DATA SEQUENCE DNQFYSVEVG DSTFTVLKRY QNLKPIGSGX QGIVCAAYDA VLDRNVAIKK DATA SEQUENCE LSRPFQNQTH AKRAYRELVL MKCVNHKNII SLLNVFTPQK TLEEFQDVYL DATA SEQUENCE VMELMDANLC QVIQMELDHE RMSYLLYQML CGIKHLHSAG IIHRDLKPSN DATA SEQUENCE IVVKSDCTLK ILDFGLAXXX XXSFMMTPYV VTRYYRAPEV ILGMGYKENV DATA SEQUENCE DIWSVGCIMG EMVRHKILFP GRDYIDQWNK VIEQLGTPCP EFMKKLQPTV DATA SEQUENCE RNYVENRPKY AGLTFPKLFP DSLFPADSEH NKLKASQARD LLSKMLVIDP DATA SEQUENCE AKRISVDDAL QHPYINVWYD PAEVEAPPPX XXXKQLDERE HTIEEWKELI DATA SEQUENCE YKEVMN 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 D HA 0.000 nan 4.640 nan 0.000 0.175 1 D C 0.000 176.326 176.300 0.044 0.000 2.045 1 D CA 0.000 54.022 54.000 0.037 0.000 0.868 1 D CB 0.000 40.821 40.800 0.035 0.000 0.688 2 N N 2.283 121.039 118.700 0.094 0.000 2.629 2 N HA -0.265 4.472 4.740 -0.004 0.000 0.278 2 N C -0.440 175.111 175.510 0.069 0.000 1.102 2 N CA 0.602 53.727 53.050 0.126 0.000 0.759 2 N CB -0.216 38.327 38.487 0.093 0.000 0.911 2 N HN 0.401 nan 8.380 nan 0.000 0.553 3 Q N 0.633 120.442 119.800 0.016 0.000 2.320 3 Q HA 0.272 4.610 4.340 -0.004 0.000 0.201 3 Q C -0.597 175.147 176.000 -0.427 0.000 0.910 3 Q CA 0.591 56.240 55.803 -0.257 0.000 0.946 3 Q CB 0.335 28.805 28.738 -0.447 0.000 1.062 3 Q HN 0.425 nan 8.270 nan 0.000 0.503 4 F N 0.419 120.380 119.950 0.018 0.000 2.492 4 F HA 0.449 4.973 4.527 -0.005 0.000 0.327 4 F C -0.380 175.510 175.800 0.150 0.000 1.079 4 F CA -1.557 56.461 58.000 0.031 0.000 0.967 4 F CB 1.148 40.140 39.000 -0.013 0.000 1.169 4 F HN -0.052 nan 8.300 nan 0.000 0.472 5 Y N -1.160 119.235 120.300 0.157 0.000 2.477 5 Y HA 0.778 5.325 4.550 -0.004 0.000 0.347 5 Y C -0.998 174.990 175.900 0.146 0.000 0.981 5 Y CA -1.654 56.518 58.100 0.120 0.000 1.033 5 Y CB 1.048 39.547 38.460 0.064 0.000 1.245 5 Y HN 0.408 nan 8.280 nan 0.000 0.455 6 S N 2.610 118.389 115.700 0.130 0.000 2.541 6 S HA 0.727 5.194 4.470 -0.004 0.000 0.283 6 S C -1.063 173.607 174.600 0.117 0.000 1.196 6 S CA -0.727 57.510 58.200 0.063 0.000 1.062 6 S CB 1.580 64.834 63.200 0.089 0.000 1.009 6 S HN 0.790 nan 8.310 nan 0.000 0.502 7 V N 2.302 122.272 119.914 0.094 0.000 2.891 7 V HA 0.364 4.481 4.120 -0.004 0.000 0.304 7 V C -1.247 174.936 176.094 0.149 0.000 1.171 7 V CA -0.647 61.736 62.300 0.139 0.000 0.943 7 V CB 2.074 33.994 31.823 0.163 0.000 1.037 7 V HN 0.934 nan 8.190 nan 0.000 0.427 8 E N 4.323 124.599 120.200 0.127 0.000 2.089 8 E HA 0.524 4.871 4.350 -0.004 0.000 0.284 8 E C -1.377 175.291 176.600 0.113 0.000 1.023 8 E CA -0.268 56.207 56.400 0.124 0.000 0.819 8 E CB 1.516 31.271 29.700 0.092 0.000 1.076 8 E HN 0.559 nan 8.360 nan 0.000 0.396 9 V N 3.761 123.766 119.914 0.152 0.000 2.448 9 V HA 0.505 4.622 4.120 -0.004 0.000 0.295 9 V C 1.019 177.187 176.094 0.122 0.000 1.025 9 V CA -0.025 62.333 62.300 0.097 0.000 0.859 9 V CB 0.807 32.648 31.823 0.030 0.000 0.988 9 V HN 1.005 nan 8.190 nan 0.000 0.431 10 G N 4.576 113.421 108.800 0.076 0.000 2.629 10 G HA2 -0.313 3.644 3.960 -0.004 0.000 0.313 10 G HA3 -0.313 3.644 3.960 -0.004 0.000 0.313 10 G C 0.292 175.237 174.900 0.075 0.000 1.217 10 G CA 0.929 46.074 45.100 0.076 0.000 0.994 10 G HN 0.710 nan 8.290 nan 0.000 0.549 11 D N 1.175 121.622 120.400 0.079 0.000 2.402 11 D HA 0.483 5.120 4.640 -0.004 0.000 0.216 11 D C 0.486 176.824 176.300 0.064 0.000 1.128 11 D CA 0.684 54.721 54.000 0.061 0.000 0.833 11 D CB 0.533 41.361 40.800 0.047 0.000 0.971 11 D HN 0.371 nan 8.370 nan 0.000 0.503 12 S N -1.145 114.619 115.700 0.105 0.000 2.600 12 S HA 0.557 5.024 4.470 -0.004 0.000 0.300 12 S C -0.217 174.471 174.600 0.147 0.000 1.087 12 S CA -0.747 57.512 58.200 0.098 0.000 0.965 12 S CB 2.168 65.428 63.200 0.101 0.000 1.089 12 S HN -0.129 nan 8.310 nan 0.000 0.496 13 T N 2.520 117.127 114.554 0.088 0.000 2.801 13 T HA 0.406 4.753 4.350 -0.004 0.000 0.306 13 T C -0.866 173.914 174.700 0.134 0.000 1.020 13 T CA -0.145 62.028 62.100 0.122 0.000 0.948 13 T CB -0.423 68.486 68.868 0.068 0.000 0.962 13 T HN 0.350 nan 8.240 nan 0.000 0.465 14 F N 2.911 122.910 119.950 0.081 0.000 2.438 14 F HA 0.246 4.771 4.527 -0.004 0.000 0.360 14 F C 1.203 176.999 175.800 -0.007 0.000 1.118 14 F CA -0.308 57.771 58.000 0.131 0.000 1.164 14 F CB 0.660 39.714 39.000 0.091 0.000 1.131 14 F HN 0.321 nan 8.300 nan 0.000 0.527 15 T N 5.068 119.689 114.554 0.112 0.000 2.781 15 T HA 0.532 4.880 4.350 -0.004 0.000 0.305 15 T C -0.386 174.263 174.700 -0.085 0.000 1.001 15 T CA -0.524 61.574 62.100 -0.004 0.000 0.950 15 T CB 0.332 69.228 68.868 0.046 0.000 0.955 15 T HN 0.393 nan 8.240 nan 0.000 0.471 16 V N 1.860 121.722 119.914 -0.086 0.000 3.040 16 V HA 0.660 4.777 4.120 -0.004 0.000 0.312 16 V C -0.056 175.927 176.094 -0.186 0.000 1.115 16 V CA -1.587 60.705 62.300 -0.014 0.000 0.998 16 V CB 1.358 33.206 31.823 0.041 0.000 1.042 16 V HN 0.719 nan 8.190 nan 0.000 0.433 17 L N 2.850 123.654 121.223 -0.698 0.000 2.628 17 L HA 0.058 4.396 4.340 -0.004 0.000 0.292 17 L C 1.863 178.575 176.870 -0.263 0.000 1.250 17 L CA 0.125 54.459 54.840 -0.844 0.000 0.892 17 L CB 0.316 41.870 42.059 -0.842 0.000 1.138 17 L HN 0.805 nan 8.230 nan 0.000 0.502 18 K N 3.242 123.500 120.400 -0.238 0.000 2.152 18 K HA -0.200 4.117 4.320 -0.004 0.000 0.206 18 K C 1.859 178.382 176.600 -0.129 0.000 1.048 18 K CA 1.702 57.963 56.287 -0.043 0.000 0.933 18 K CB -0.226 32.188 32.500 -0.144 0.000 0.721 18 K HN 0.636 nan 8.250 nan 0.000 0.447 19 R N 0.063 120.349 120.500 -0.357 0.000 2.200 19 R HA -0.131 4.207 4.340 -0.004 0.000 0.234 19 R C 0.122 176.153 176.300 -0.447 0.000 1.127 19 R CA 0.948 56.756 56.100 -0.487 0.000 0.989 19 R CB -0.539 29.329 30.300 -0.719 0.000 0.869 19 R HN 0.053 nan 8.270 nan 0.000 0.459 20 Y N 2.675 122.971 120.300 -0.006 0.000 2.341 20 Y HA 0.279 4.826 4.550 -0.005 0.000 0.340 20 Y C 0.374 176.383 175.900 0.183 0.000 0.997 20 Y CA -0.950 57.181 58.100 0.052 0.000 1.149 20 Y CB 1.007 39.507 38.460 0.068 0.000 1.171 20 Y HN 0.113 nan 8.280 nan 0.000 0.494 21 Q N 1.173 121.145 119.800 0.287 0.000 2.615 21 Q HA 0.332 4.670 4.340 -0.004 0.000 0.298 21 Q C -0.887 175.243 176.000 0.217 0.000 1.023 21 Q CA -1.386 54.574 55.803 0.263 0.000 0.768 21 Q CB 1.367 30.179 28.738 0.124 0.000 1.500 21 Q HN 0.605 nan 8.270 nan 0.000 0.441 22 N N 0.123 118.917 118.700 0.156 0.000 2.607 22 N HA -0.163 4.575 4.740 -0.004 0.000 0.285 22 N C -1.361 174.196 175.510 0.079 0.000 1.151 22 N CA 0.433 53.543 53.050 0.101 0.000 0.749 22 N CB -0.954 37.573 38.487 0.066 0.000 0.923 22 N HN 0.571 nan 8.380 nan 0.000 0.552 23 L N 1.343 122.597 121.223 0.052 0.000 2.326 23 L HA 0.338 4.675 4.340 -0.004 0.000 0.278 23 L C 0.932 177.761 176.870 -0.068 0.000 1.092 23 L CA -0.190 54.627 54.840 -0.038 0.000 0.810 23 L CB 0.968 42.941 42.059 -0.143 0.000 1.153 23 L HN 0.245 nan 8.230 nan 0.000 0.439 24 K N 4.026 124.378 120.400 -0.080 0.000 2.378 24 K HA 0.449 4.767 4.320 -0.004 0.000 0.252 24 K C -2.513 174.038 176.600 -0.082 0.000 0.931 24 K CA -1.712 54.539 56.287 -0.060 0.000 0.794 24 K CB 2.485 34.971 32.500 -0.023 0.000 1.181 24 K HN 0.293 nan 8.250 nan 0.000 0.425 25 P HA 0.119 nan 4.420 nan 0.000 0.276 25 P C -0.149 177.144 177.300 -0.012 0.000 1.243 25 P CA -0.017 63.061 63.100 -0.036 0.000 0.768 25 P CB 0.312 32.009 31.700 -0.006 0.000 0.856 26 I N 0.021 120.589 120.570 -0.003 0.000 4.390 26 I HA 0.593 4.760 4.170 -0.004 0.000 0.334 26 I C 0.093 176.222 176.117 0.019 0.000 1.379 26 I CA -0.377 60.927 61.300 0.006 0.000 1.197 26 I CB 0.828 38.828 38.000 0.000 0.000 1.396 26 I HN 0.338 nan 8.210 nan 0.000 0.511 27 G N -0.086 108.733 108.800 0.031 0.000 2.717 27 G HA2 0.431 4.388 3.960 -0.004 0.000 0.300 27 G HA3 0.431 4.388 3.960 -0.004 0.000 0.300 27 G C -0.754 174.183 174.900 0.062 0.000 1.424 27 G CA 0.433 45.559 45.100 0.043 0.000 1.033 27 G HN -0.022 nan 8.290 nan 0.000 0.577 28 S N 0.689 116.437 115.700 0.079 0.000 3.624 28 S HA 0.445 4.912 4.470 -0.004 0.000 0.244 28 S C 1.447 176.146 174.600 0.165 0.000 1.115 28 S CA 1.408 59.673 58.200 0.108 0.000 0.820 28 S CB -0.512 62.765 63.200 0.128 0.000 0.964 28 S HN 1.423 nan 8.310 nan 0.000 0.508 32 G N 2.017 110.765 108.800 -0.088 0.000 3.238 32 G HA2 -0.092 3.865 3.960 -0.004 0.000 0.684 32 G HA3 -0.092 3.865 3.960 -0.004 0.000 0.684 32 G C 0.165 175.005 174.900 -0.100 0.000 1.156 32 G CA -0.265 44.746 45.100 -0.148 0.000 1.048 32 G HN 0.390 nan 8.290 nan 0.000 0.462 33 I N -1.218 119.338 120.570 -0.024 0.000 6.833 33 I HA -0.283 3.884 4.170 -0.004 0.000 0.126 33 I C 1.013 177.230 176.117 0.168 0.000 1.810 33 I CA 0.497 61.838 61.300 0.067 0.000 2.119 33 I CB -1.932 36.045 38.000 -0.037 0.000 3.512 33 I HN 0.515 nan 8.210 nan 0.000 0.194 34 V N 0.501 120.483 119.914 0.112 0.000 3.083 34 V HA 0.503 4.620 4.120 -0.004 0.000 0.306 34 V C 0.543 176.694 176.094 0.095 0.000 1.077 34 V CA -0.357 62.006 62.300 0.106 0.000 1.073 34 V CB 1.943 33.789 31.823 0.038 0.000 1.081 34 V HN 0.601 nan 8.190 nan 0.000 0.474 35 C N 1.782 121.100 119.300 0.029 0.000 3.046 35 C HA 0.687 5.145 4.460 -0.004 0.000 0.388 35 C C 0.086 175.029 174.990 -0.078 0.000 1.041 35 C CA -0.445 58.503 59.018 -0.116 0.000 1.241 35 C CB 0.353 27.808 27.740 -0.475 0.000 1.638 35 C HN 1.201 nan 8.230 nan 0.000 0.539 36 A N 3.439 126.221 122.820 -0.064 0.000 2.327 36 A HA 0.918 5.236 4.320 -0.004 0.000 0.283 36 A C 0.067 177.648 177.584 -0.005 0.000 1.127 36 A CA 0.464 52.490 52.037 -0.018 0.000 0.810 36 A CB 0.755 19.754 19.000 -0.001 0.000 1.066 36 A HN 2.006 nan 8.150 nan 0.000 0.492 37 A N 0.813 123.661 122.820 0.047 0.000 2.593 37 A HA 0.649 4.967 4.320 -0.004 0.000 0.290 37 A C -1.639 176.069 177.584 0.207 0.000 1.126 37 A CA -0.461 51.644 52.037 0.114 0.000 0.695 37 A CB 0.865 19.928 19.000 0.105 0.000 1.290 37 A HN 1.405 nan 8.150 nan 0.000 0.414 38 Y N 1.117 121.484 120.300 0.112 0.000 2.342 38 Y HA 0.519 5.067 4.550 -0.004 0.000 0.338 38 Y C -0.448 175.549 175.900 0.163 0.000 0.965 38 Y CA -1.093 57.071 58.100 0.107 0.000 1.159 38 Y CB 1.182 39.678 38.460 0.059 0.000 1.157 38 Y HN 0.693 nan 8.280 nan 0.000 0.486 39 D N 4.872 125.073 120.400 -0.332 0.000 2.336 39 D HA 0.299 4.936 4.640 -0.004 0.000 0.249 39 D C 0.760 176.523 176.300 -0.894 0.000 1.213 39 D CA 0.459 54.233 54.000 -0.376 0.000 0.870 39 D CB 1.366 42.131 40.800 -0.059 0.000 1.076 39 D HN 0.739 nan 8.370 nan 0.000 0.483 40 A N 3.376 125.765 122.820 -0.717 0.000 1.972 40 A HA -0.098 4.219 4.320 -0.004 0.000 0.219 40 A C 2.116 179.510 177.584 -0.316 0.000 1.169 40 A CA 1.122 52.853 52.037 -0.511 0.000 0.635 40 A CB -0.350 18.526 19.000 -0.207 0.000 0.810 40 A HN 0.514 nan 8.150 nan 0.000 0.446 41 V N -0.664 119.064 119.914 -0.309 0.000 2.270 41 V HA -0.173 3.944 4.120 -0.004 0.000 0.245 41 V C 2.346 178.351 176.094 -0.149 0.000 1.043 41 V CA 1.762 63.940 62.300 -0.204 0.000 1.014 41 V CB -0.597 31.096 31.823 -0.216 0.000 0.645 41 V HN 0.465 nan 8.190 nan 0.000 0.447 42 L N -0.350 120.778 121.223 -0.157 0.000 2.341 42 L HA 0.168 4.506 4.340 -0.004 0.000 0.214 42 L C 0.936 177.769 176.870 -0.061 0.000 1.115 42 L CA 1.352 56.142 54.840 -0.082 0.000 0.820 42 L CB -0.968 41.064 42.059 -0.045 0.000 0.944 42 L HN 0.654 nan 8.230 nan 0.000 0.452 43 D N 0.075 120.396 120.400 -0.131 0.000 2.737 43 D HA -0.191 4.446 4.640 -0.004 0.000 0.243 43 D C 0.214 176.590 176.300 0.128 0.000 1.109 43 D CA 0.584 54.595 54.000 0.018 0.000 0.702 43 D CB -0.293 40.566 40.800 0.099 0.000 1.068 43 D HN 0.532 nan 8.370 nan 0.000 0.432 44 R N -0.911 119.628 120.500 0.066 0.000 2.795 44 R HA 0.585 4.922 4.340 -0.004 0.000 0.268 44 R C -0.545 175.869 176.300 0.191 0.000 1.041 44 R CA -1.139 55.059 56.100 0.163 0.000 0.927 44 R CB 0.598 30.951 30.300 0.089 0.000 1.235 44 R HN -0.056 nan 8.270 nan 0.000 0.463 45 N N 0.186 119.015 118.700 0.214 0.000 2.483 45 N HA 0.407 5.144 4.740 -0.004 0.000 0.269 45 N C -0.189 175.388 175.510 0.112 0.000 1.209 45 N CA -0.255 52.910 53.050 0.191 0.000 0.969 45 N CB 1.807 40.390 38.487 0.161 0.000 1.173 45 N HN 0.479 nan 8.380 nan 0.000 0.475 46 V N -3.124 116.849 119.914 0.098 0.000 3.181 46 V HA 0.911 5.028 4.120 -0.004 0.000 0.308 46 V C -0.909 175.198 176.094 0.021 0.000 1.214 46 V CA -1.250 61.083 62.300 0.055 0.000 1.053 46 V CB 1.421 33.278 31.823 0.056 0.000 1.069 46 V HN 0.695 nan 8.190 nan 0.000 0.441 47 A N 1.899 124.720 122.820 0.001 0.000 2.303 47 A HA 0.931 5.248 4.320 -0.004 0.000 0.320 47 A C -0.817 176.754 177.584 -0.021 0.000 1.192 47 A CA -0.591 51.442 52.037 -0.007 0.000 0.821 47 A CB 0.712 19.713 19.000 0.001 0.000 1.188 47 A HN 0.870 nan 8.150 nan 0.000 0.492 48 I N 1.699 122.268 120.570 -0.002 0.000 2.530 48 I HA 0.457 4.624 4.170 -0.004 0.000 0.297 48 I C 0.091 176.292 176.117 0.140 0.000 1.011 48 I CA -0.482 60.850 61.300 0.053 0.000 1.107 48 I CB 2.114 40.168 38.000 0.091 0.000 1.285 48 I HN 0.527 nan 8.210 nan 0.000 0.436 49 K N 5.758 126.210 120.400 0.087 0.000 2.463 49 K HA 0.330 4.647 4.320 -0.004 0.000 0.255 49 K C -1.112 175.384 176.600 -0.173 0.000 0.942 49 K CA -0.743 55.552 56.287 0.014 0.000 0.814 49 K CB 1.662 34.130 32.500 -0.053 0.000 1.122 49 K HN 0.511 nan 8.250 nan 0.000 0.425 50 K N 5.396 125.602 120.400 -0.324 0.000 2.263 50 K HA 0.161 4.479 4.320 -0.004 0.000 0.282 50 K C -0.535 175.702 176.600 -0.604 0.000 1.089 50 K CA -0.675 55.116 56.287 -0.828 0.000 0.907 50 K CB 0.437 32.217 32.500 -1.200 0.000 1.148 50 K HN 0.309 nan 8.250 nan 0.000 0.470 51 L N 4.099 124.977 121.223 -0.576 0.000 2.385 51 L HA 0.055 4.393 4.340 -0.004 0.000 0.285 51 L C 0.485 177.033 176.870 -0.537 0.000 1.125 51 L CA 0.436 54.987 54.840 -0.480 0.000 0.890 51 L CB 0.144 41.980 42.059 -0.372 0.000 1.251 51 L HN 0.543 nan 8.230 nan 0.000 0.445 52 S N 5.782 121.174 115.700 -0.514 0.000 2.507 52 S HA 0.085 4.553 4.470 -0.004 0.000 0.299 52 S C 0.830 175.117 174.600 -0.520 0.000 1.214 52 S CA -0.364 57.551 58.200 -0.475 0.000 1.137 52 S CB -0.314 62.656 63.200 -0.384 0.000 1.009 52 S HN 0.590 nan 8.310 nan 0.000 0.512 53 R N 3.090 123.224 120.500 -0.611 0.000 3.264 53 R HA -0.093 4.244 4.340 -0.004 0.000 0.251 53 R C -2.005 173.741 176.300 -0.924 0.000 0.971 53 R CA 0.796 56.377 56.100 -0.865 0.000 0.658 53 R CB -1.987 27.966 30.300 -0.579 0.000 1.095 53 R HN 0.640 nan 8.270 nan 0.000 0.443 54 P HA -0.181 nan 4.420 nan 0.000 0.219 54 P C 1.076 178.189 177.300 -0.312 0.000 1.146 54 P CA 1.361 64.175 63.100 -0.477 0.000 0.808 54 P CB -0.301 31.229 31.700 -0.283 0.000 0.779 55 F N 0.561 120.460 119.950 -0.085 0.000 2.811 55 F HA 0.147 4.674 4.527 -0.001 0.000 0.301 55 F C 2.138 177.925 175.800 -0.022 0.000 1.151 55 F CA -0.435 57.552 58.000 -0.022 0.000 1.412 55 F CB -1.966 37.071 39.000 0.063 0.000 1.113 55 F HN -0.023 nan 8.300 nan 0.000 0.579 56 Q N 2.005 121.756 119.800 -0.082 0.000 2.234 56 Q HA -0.148 4.190 4.340 -0.004 0.000 0.206 56 Q C 0.019 176.052 176.000 0.054 0.000 0.980 56 Q CA 1.445 57.258 55.803 0.017 0.000 0.869 56 Q CB -0.593 28.098 28.738 -0.079 0.000 0.912 56 Q HN 0.682 nan 8.270 nan 0.000 0.436 57 N N -2.061 116.648 118.700 0.015 0.000 2.853 57 N HA 0.065 4.802 4.740 -0.004 0.000 0.258 57 N C -0.111 175.319 175.510 -0.133 0.000 1.444 57 N CA -0.801 52.213 53.050 -0.059 0.000 0.837 57 N CB 0.628 39.021 38.487 -0.157 0.000 1.489 57 N HN -0.134 nan 8.380 nan 0.000 0.529 58 Q N -0.668 119.070 119.800 -0.103 0.000 2.167 58 Q HA -0.055 4.282 4.340 -0.004 0.000 0.202 58 Q C 0.682 176.530 176.000 -0.254 0.000 0.970 58 Q CA 2.014 57.743 55.803 -0.123 0.000 0.855 58 Q CB -0.286 28.491 28.738 0.064 0.000 0.911 58 Q HN 0.779 nan 8.270 nan 0.000 0.438 59 T N 0.305 114.714 114.554 -0.242 0.000 2.668 59 T HA -0.109 4.239 4.350 -0.004 0.000 0.258 59 T C 1.566 176.121 174.700 -0.242 0.000 1.051 59 T CA 1.039 62.992 62.100 -0.245 0.000 1.155 59 T CB -0.392 68.305 68.868 -0.285 0.000 0.864 59 T HN 0.307 nan 8.240 nan 0.000 0.413 60 H N 1.679 120.608 119.070 -0.235 0.000 2.321 60 H HA -0.057 4.496 4.556 -0.005 0.000 0.295 60 H C 2.580 177.724 175.328 -0.307 0.000 1.102 60 H CA 1.557 57.458 56.048 -0.246 0.000 1.266 60 H CB -1.019 28.598 29.762 -0.242 0.000 1.363 60 H HN 0.410 nan 8.280 nan 0.000 0.492 61 A N 1.455 124.082 122.820 -0.321 0.000 1.933 61 A HA -0.191 4.126 4.320 -0.004 0.000 0.218 61 A C 2.377 179.469 177.584 -0.818 0.000 1.175 61 A CA 1.744 53.410 52.037 -0.619 0.000 0.628 61 A CB -0.283 18.035 19.000 -1.136 0.000 0.814 61 A HN 0.395 nan 8.150 nan 0.000 0.444 62 K N -0.878 119.042 120.400 -0.800 0.000 2.026 62 K HA -0.150 4.167 4.320 -0.004 0.000 0.208 62 K C 2.373 178.894 176.600 -0.133 0.000 1.048 62 K CA 1.545 57.566 56.287 -0.443 0.000 0.929 62 K CB -0.191 32.180 32.500 -0.216 0.000 0.713 62 K HN 0.392 nan 8.250 nan 0.000 0.439 63 R N 0.743 121.175 120.500 -0.113 0.000 2.081 63 R HA -0.103 4.234 4.340 -0.004 0.000 0.235 63 R C 2.291 178.581 176.300 -0.016 0.000 1.131 63 R CA 1.429 57.507 56.100 -0.036 0.000 0.960 63 R CB -0.235 30.048 30.300 -0.028 0.000 0.856 63 R HN 0.240 nan 8.270 nan 0.000 0.436 64 A N -0.488 122.309 122.820 -0.039 0.000 1.898 64 A HA -0.201 4.116 4.320 -0.004 0.000 0.216 64 A C 1.973 179.596 177.584 0.065 0.000 1.181 64 A CA 1.228 53.260 52.037 -0.008 0.000 0.620 64 A CB -0.788 18.194 19.000 -0.030 0.000 0.819 64 A HN 0.540 nan 8.150 nan 0.000 0.442 65 Y N 0.314 120.596 120.300 -0.029 0.000 2.114 65 Y HA -0.192 4.354 4.550 -0.006 0.000 0.284 65 Y C 2.554 178.472 175.900 0.031 0.000 1.143 65 Y CA 2.217 60.352 58.100 0.058 0.000 1.135 65 Y CB -0.395 38.176 38.460 0.184 0.000 0.980 65 Y HN 0.310 nan 8.280 nan 0.000 0.499 66 R N 0.331 120.850 120.500 0.031 0.000 2.081 66 R HA -0.161 4.176 4.340 -0.004 0.000 0.235 66 R C 2.301 178.514 176.300 -0.144 0.000 1.131 66 R CA 1.751 57.803 56.100 -0.081 0.000 0.960 66 R CB -0.324 29.987 30.300 0.019 0.000 0.856 66 R HN 0.439 nan 8.270 nan 0.000 0.436 67 E N 0.295 120.485 120.200 -0.017 0.000 2.049 67 E HA -0.260 4.087 4.350 -0.004 0.000 0.198 67 E C 2.004 178.582 176.600 -0.035 0.000 1.007 67 E CA 1.741 58.178 56.400 0.063 0.000 0.809 67 E CB -0.124 29.620 29.700 0.074 0.000 0.749 67 E HN 0.366 nan 8.360 nan 0.000 0.450 68 L N 0.072 121.237 121.223 -0.096 0.000 1.994 68 L HA -0.209 4.128 4.340 -0.004 0.000 0.208 68 L C 2.478 179.234 176.870 -0.190 0.000 1.071 68 L CA 0.917 55.687 54.840 -0.117 0.000 0.745 68 L CB -0.259 41.735 42.059 -0.108 0.000 0.892 68 L HN 0.087 nan 8.230 nan 0.000 0.431 69 V N -0.215 119.501 119.914 -0.331 0.000 2.270 69 V HA -0.275 3.842 4.120 -0.004 0.000 0.245 69 V C 2.314 178.237 176.094 -0.284 0.000 1.043 69 V CA 1.532 63.636 62.300 -0.327 0.000 1.014 69 V CB -0.391 31.170 31.823 -0.437 0.000 0.645 69 V HN 0.329 nan 8.190 nan 0.000 0.447 70 L N -1.158 119.814 121.223 -0.418 0.000 2.083 70 L HA -0.207 4.130 4.340 -0.004 0.000 0.209 70 L C 2.518 179.133 176.870 -0.424 0.000 1.083 70 L CA 1.739 56.220 54.840 -0.600 0.000 0.752 70 L CB -0.426 40.877 42.059 -1.260 0.000 0.899 70 L HN 0.330 nan 8.230 nan 0.000 0.433 71 M N -0.540 118.921 119.600 -0.231 0.000 2.296 71 M HA -0.205 4.272 4.480 -0.004 0.000 0.265 71 M C 2.179 178.499 176.300 0.033 0.000 1.064 71 M CA 1.612 56.962 55.300 0.084 0.000 1.109 71 M CB 0.019 32.724 32.600 0.174 0.000 1.396 71 M HN 0.089 nan 8.290 nan 0.000 0.430 72 K N -0.622 119.757 120.400 -0.036 0.000 2.057 72 K HA -0.106 4.212 4.320 -0.004 0.000 0.206 72 K C 1.169 177.762 176.600 -0.013 0.000 1.050 72 K CA 1.337 57.611 56.287 -0.022 0.000 0.935 72 K CB -0.004 32.467 32.500 -0.050 0.000 0.715 72 K HN 0.528 nan 8.250 nan 0.000 0.439 73 C N -0.732 118.544 119.300 -0.040 0.000 2.624 73 C HA 0.570 5.027 4.460 -0.004 0.000 0.263 73 C C -0.292 174.699 174.990 0.001 0.000 1.587 73 C CA -1.046 57.959 59.018 -0.020 0.000 1.718 73 C CB -0.775 26.939 27.740 -0.043 0.000 3.050 73 C HN -0.159 nan 8.230 nan 0.000 0.517 74 V N 2.488 122.434 119.914 0.053 0.000 2.532 74 V HA 0.442 4.560 4.120 -0.004 0.000 0.294 74 V C -1.126 175.079 176.094 0.184 0.000 1.036 74 V CA 0.041 62.424 62.300 0.139 0.000 0.876 74 V CB 1.727 33.665 31.823 0.191 0.000 1.012 74 V HN 0.509 nan 8.190 nan 0.000 0.432 75 N N 3.056 121.878 118.700 0.204 0.000 2.776 75 N HA 0.383 5.121 4.740 -0.004 0.000 0.245 75 N C -1.012 174.592 175.510 0.157 0.000 1.121 75 N CA -0.274 52.868 53.050 0.154 0.000 0.852 75 N CB 0.455 38.997 38.487 0.091 0.000 1.142 75 N HN 0.827 nan 8.380 nan 0.000 0.514 76 H N 0.465 119.561 119.070 0.044 0.000 2.572 76 H HA 0.298 4.851 4.556 -0.005 0.000 0.359 76 H C 0.901 176.192 175.328 -0.061 0.000 1.134 76 H CA -0.757 55.235 56.048 -0.093 0.000 1.187 76 H CB 1.387 31.045 29.762 -0.173 0.000 1.597 76 H HN 0.261 nan 8.280 nan 0.000 0.524 77 K N 2.588 122.665 120.400 -0.538 0.000 2.574 77 K HA -0.053 4.264 4.320 -0.004 0.000 0.193 77 K C -0.430 176.086 176.600 -0.140 0.000 1.035 77 K CA 1.333 57.449 56.287 -0.286 0.000 0.982 77 K CB -0.009 32.309 32.500 -0.305 0.000 0.795 77 K HN 0.606 nan 8.250 nan 0.000 0.491 78 N N 0.235 118.958 118.700 0.038 0.000 2.171 78 N HA 0.181 4.919 4.740 -0.004 0.000 0.212 78 N C -0.799 174.742 175.510 0.053 0.000 1.184 78 N CA -0.310 52.780 53.050 0.067 0.000 0.888 78 N CB 0.761 39.296 38.487 0.080 0.000 1.038 78 N HN 0.046 nan 8.380 nan 0.000 0.517 79 I N 1.789 122.420 120.570 0.101 0.000 2.330 79 I HA 0.238 4.406 4.170 -0.004 0.000 0.289 79 I C 0.315 176.445 176.117 0.022 0.000 1.001 79 I CA -1.177 60.145 61.300 0.037 0.000 1.193 79 I CB 0.536 38.614 38.000 0.131 0.000 1.345 79 I HN 0.029 nan 8.210 nan 0.000 0.461 80 I N 5.565 126.113 120.570 -0.037 0.000 3.075 80 I HA -0.214 3.954 4.170 -0.004 0.000 0.320 80 I C 0.637 176.776 176.117 0.037 0.000 1.211 80 I CA 1.177 62.468 61.300 -0.015 0.000 1.463 80 I CB 0.373 38.347 38.000 -0.043 0.000 1.308 80 I HN 0.531 nan 8.210 nan 0.000 0.553 81 S N 8.028 123.750 115.700 0.037 0.000 2.452 81 S HA 0.395 4.862 4.470 -0.004 0.000 0.284 81 S C -0.460 174.173 174.600 0.055 0.000 1.171 81 S CA -0.659 57.574 58.200 0.054 0.000 1.064 81 S CB 0.722 63.946 63.200 0.040 0.000 0.967 81 S HN 0.573 nan 8.310 nan 0.000 0.484 82 L N 5.207 126.472 121.223 0.071 0.000 2.367 82 L HA 0.350 4.688 4.340 -0.004 0.000 0.275 82 L C 0.290 177.197 176.870 0.062 0.000 1.129 82 L CA 0.381 55.259 54.840 0.063 0.000 0.839 82 L CB 0.219 42.319 42.059 0.068 0.000 1.133 82 L HN 0.737 nan 8.230 nan 0.000 0.453 83 L N 3.460 124.723 121.223 0.067 0.000 2.537 83 L HA 0.395 4.732 4.340 -0.004 0.000 0.224 83 L C 0.133 177.064 176.870 0.101 0.000 1.065 83 L CA 0.024 54.911 54.840 0.078 0.000 0.860 83 L CB 0.015 42.126 42.059 0.086 0.000 1.086 83 L HN 0.703 nan 8.230 nan 0.000 0.482 84 N N -0.134 118.637 118.700 0.119 0.000 2.635 84 N HA 0.316 5.053 4.740 -0.004 0.000 0.260 84 N C -1.464 174.151 175.510 0.174 0.000 1.078 84 N CA -0.182 52.973 53.050 0.176 0.000 1.012 84 N CB 2.297 40.950 38.487 0.276 0.000 1.677 84 N HN -0.163 nan 8.380 nan 0.000 0.514 85 V N 0.427 120.451 119.914 0.183 0.000 2.769 85 V HA 0.964 5.081 4.120 -0.004 0.000 0.312 85 V C -0.609 175.660 176.094 0.292 0.000 1.061 85 V CA -0.814 61.570 62.300 0.139 0.000 0.931 85 V CB 1.301 33.167 31.823 0.072 0.000 1.010 85 V HN 0.561 nan 8.190 nan 0.000 0.433 86 F N -0.340 119.727 119.950 0.195 0.000 2.708 86 F HA 0.780 5.303 4.527 -0.006 0.000 0.309 86 F C -0.961 175.027 175.800 0.314 0.000 1.120 86 F CA -0.672 57.474 58.000 0.244 0.000 0.978 86 F CB 1.377 40.557 39.000 0.299 0.000 1.283 86 F HN 0.668 nan 8.300 nan 0.000 0.439 87 T N 3.842 118.716 114.554 0.534 0.000 2.792 87 T HA 0.481 4.829 4.350 -0.004 0.000 0.280 87 T C -1.827 173.028 174.700 0.257 0.000 0.990 87 T CA -1.996 60.379 62.100 0.457 0.000 0.960 87 T CB 1.573 70.727 68.868 0.476 0.000 0.939 87 T HN 0.567 nan 8.240 nan 0.000 0.439 88 P HA -0.087 nan 4.420 nan 0.000 0.218 88 P C 0.080 177.163 177.300 -0.362 0.000 1.146 88 P CA 0.948 63.604 63.100 -0.741 0.000 0.813 88 P CB 0.256 31.730 31.700 -0.377 0.000 0.778 89 Q N -0.247 119.547 119.800 -0.011 0.000 2.259 89 Q HA 0.143 4.481 4.340 -0.004 0.000 0.246 89 Q C 1.392 177.476 176.000 0.140 0.000 0.920 89 Q CA -0.022 55.826 55.803 0.075 0.000 0.895 89 Q CB 0.698 29.535 28.738 0.165 0.000 1.220 89 Q HN -0.085 nan 8.270 nan 0.000 0.439 90 K N 0.079 120.541 120.400 0.103 0.000 2.262 90 K HA 0.075 4.392 4.320 -0.004 0.000 0.200 90 K C 0.480 177.181 176.600 0.168 0.000 1.049 90 K CA 0.650 57.012 56.287 0.125 0.000 0.979 90 K CB 0.078 32.626 32.500 0.081 0.000 0.773 90 K HN 0.801 nan 8.250 nan 0.000 0.474 91 T N -1.864 112.753 114.554 0.105 0.000 2.906 91 T HA 0.335 4.682 4.350 -0.004 0.000 0.295 91 T C 0.814 175.384 174.700 -0.216 0.000 1.061 91 T CA -0.884 61.227 62.100 0.017 0.000 1.000 91 T CB 1.800 70.670 68.868 0.004 0.000 1.103 91 T HN -0.111 nan 8.240 nan 0.000 0.486 92 L N 1.120 122.078 121.223 -0.442 0.000 2.129 92 L HA -0.020 4.317 4.340 -0.004 0.000 0.212 92 L C 2.175 178.896 176.870 -0.249 0.000 1.087 92 L CA 1.993 56.447 54.840 -0.642 0.000 0.757 92 L CB -0.934 40.857 42.059 -0.446 0.000 0.896 92 L HN 0.836 nan 8.230 nan 0.000 0.434 93 E N -0.144 119.971 120.200 -0.142 0.000 2.072 93 E HA -0.176 4.171 4.350 -0.004 0.000 0.191 93 E C 2.053 178.623 176.600 -0.050 0.000 0.985 93 E CA 1.687 58.037 56.400 -0.084 0.000 0.801 93 E CB -0.153 29.515 29.700 -0.053 0.000 0.750 93 E HN 0.626 nan 8.360 nan 0.000 0.452 94 E N -0.194 119.991 120.200 -0.025 0.000 2.385 94 E HA 0.010 4.357 4.350 -0.004 0.000 0.194 94 E C -0.132 176.505 176.600 0.061 0.000 1.013 94 E CA -0.385 56.023 56.400 0.013 0.000 0.866 94 E CB 0.011 29.724 29.700 0.021 0.000 0.832 94 E HN 0.132 nan 8.360 nan 0.000 0.500 95 F N 2.378 122.260 119.950 -0.113 0.000 2.569 95 F HA -0.130 4.396 4.527 -0.001 0.000 0.395 95 F C 1.040 176.935 175.800 0.159 0.000 1.028 95 F CA 0.753 58.728 58.000 -0.041 0.000 1.158 95 F CB 0.450 39.272 39.000 -0.297 0.000 1.023 95 F HN -0.143 nan 8.300 nan 0.000 0.547 96 Q N 2.402 122.019 119.800 -0.306 0.000 2.519 96 Q HA 0.191 4.528 4.340 -0.004 0.000 0.248 96 Q C -0.902 174.775 176.000 -0.538 0.000 0.804 96 Q CA -0.030 55.560 55.803 -0.354 0.000 0.979 96 Q CB 0.589 29.242 28.738 -0.143 0.000 1.282 96 Q HN 0.657 nan 8.270 nan 0.000 0.558 97 D N 0.226 120.449 120.400 -0.295 0.000 2.671 97 D HA 0.394 5.031 4.640 -0.004 0.000 0.232 97 D C -1.322 174.984 176.300 0.010 0.000 1.114 97 D CA -0.419 53.424 54.000 -0.261 0.000 0.858 97 D CB 2.733 43.370 40.800 -0.272 0.000 1.544 97 D HN -0.046 nan 8.370 nan 0.000 0.471 98 V N 2.129 121.965 119.914 -0.130 0.000 2.487 98 V HA 0.283 4.400 4.120 -0.004 0.000 0.298 98 V C -1.112 174.780 176.094 -0.337 0.000 1.028 98 V CA -0.697 61.585 62.300 -0.031 0.000 0.860 98 V CB 1.086 32.960 31.823 0.085 0.000 0.991 98 V HN 0.394 nan 8.190 nan 0.000 0.427 99 Y N 4.908 124.918 120.300 -0.483 0.000 2.335 99 Y HA 0.586 5.133 4.550 -0.005 0.000 0.339 99 Y C 0.167 175.776 175.900 -0.486 0.000 0.987 99 Y CA -0.740 56.987 58.100 -0.622 0.000 1.140 99 Y CB 1.297 39.076 38.460 -1.135 0.000 1.173 99 Y HN 0.420 nan 8.280 nan 0.000 0.486 100 L N 4.748 125.880 121.223 -0.151 0.000 2.264 100 L HA 0.541 4.879 4.340 -0.004 0.000 0.289 100 L C -0.727 176.121 176.870 -0.038 0.000 1.044 100 L CA -1.004 53.792 54.840 -0.073 0.000 0.807 100 L CB 0.889 42.918 42.059 -0.050 0.000 1.192 100 L HN 0.301 nan 8.230 nan 0.000 0.425 101 V N 4.472 124.382 119.914 -0.007 0.000 2.328 101 V HA 0.435 4.553 4.120 -0.004 0.000 0.278 101 V C 0.199 176.303 176.094 0.016 0.000 1.021 101 V CA -0.273 62.014 62.300 -0.022 0.000 0.838 101 V CB 1.217 33.010 31.823 -0.050 0.000 0.999 101 V HN 0.743 nan 8.190 nan 0.000 0.447 102 M N 3.166 122.771 119.600 0.008 0.000 2.762 102 M HA 0.505 4.982 4.480 -0.004 0.000 0.306 102 M C 0.303 176.617 176.300 0.023 0.000 1.223 102 M CA -0.528 54.785 55.300 0.023 0.000 0.896 102 M CB 1.343 33.953 32.600 0.017 0.000 1.684 102 M HN 0.736 nan 8.290 nan 0.000 0.491 103 E N 1.182 121.399 120.200 0.028 0.000 2.392 103 E HA 0.247 4.594 4.350 -0.004 0.000 0.256 103 E C -1.586 175.025 176.600 0.020 0.000 1.145 103 E CA -0.414 56.004 56.400 0.029 0.000 0.929 103 E CB 0.989 30.706 29.700 0.027 0.000 0.998 103 E HN 0.514 nan 8.360 nan 0.000 0.442 104 L N 2.688 123.926 121.223 0.025 0.000 2.307 104 L HA 0.305 4.642 4.340 -0.004 0.000 0.284 104 L C -0.292 176.586 176.870 0.015 0.000 1.023 104 L CA -0.642 54.210 54.840 0.020 0.000 0.810 104 L CB 1.388 43.465 42.059 0.030 0.000 1.231 104 L HN 0.624 nan 8.230 nan 0.000 0.423 105 M N 2.144 121.747 119.600 0.006 0.000 2.686 105 M HA 0.379 4.856 4.480 -0.004 0.000 0.262 105 M C 0.256 176.559 176.300 0.004 0.000 1.139 105 M CA -0.368 54.933 55.300 0.002 0.000 0.928 105 M CB 0.335 32.930 32.600 -0.009 0.000 1.482 105 M HN 0.440 nan 8.290 nan 0.000 0.545 106 D N -0.373 120.028 120.400 0.002 0.000 2.423 106 D HA 0.487 5.125 4.640 -0.004 0.000 0.208 106 D C -0.126 176.175 176.300 0.001 0.000 1.068 106 D CA 0.449 54.451 54.000 0.004 0.000 0.860 106 D CB 0.864 41.666 40.800 0.005 0.000 0.992 106 D HN 0.553 nan 8.370 nan 0.000 0.504 107 A N -0.060 122.759 122.820 -0.003 0.000 2.567 107 A HA 0.370 4.688 4.320 -0.004 0.000 0.291 107 A C -1.012 176.567 177.584 -0.009 0.000 1.048 107 A CA -0.793 51.242 52.037 -0.003 0.000 0.661 107 A CB 0.854 19.853 19.000 -0.001 0.000 1.288 107 A HN -0.148 nan 8.150 nan 0.000 0.424 108 N N 0.610 119.305 118.700 -0.007 0.000 2.467 108 N HA 0.159 4.896 4.740 -0.004 0.000 0.262 108 N C 0.888 176.388 175.510 -0.017 0.000 1.234 108 N CA -0.514 52.528 53.050 -0.014 0.000 0.952 108 N CB 1.180 39.663 38.487 -0.005 0.000 1.158 108 N HN 0.628 nan 8.380 nan 0.000 0.463 109 L N 0.934 122.138 121.223 -0.031 0.000 2.291 109 L HA -0.087 4.250 4.340 -0.004 0.000 0.214 109 L C 1.743 178.604 176.870 -0.014 0.000 1.120 109 L CA 0.937 55.758 54.840 -0.033 0.000 0.799 109 L CB -0.346 41.676 42.059 -0.061 0.000 0.925 109 L HN 0.602 nan 8.230 nan 0.000 0.446 110 C N -0.232 119.064 119.300 -0.008 0.000 2.425 110 C HA -0.172 4.286 4.460 -0.004 0.000 0.277 110 C C 2.658 177.664 174.990 0.026 0.000 1.280 110 C CA 0.583 59.611 59.018 0.016 0.000 1.744 110 C CB -0.782 26.972 27.740 0.023 0.000 1.989 110 C HN 0.583 nan 8.230 nan 0.000 0.491 111 Q N 0.211 120.020 119.800 0.016 0.000 2.083 111 Q HA -0.105 4.233 4.340 -0.004 0.000 0.198 111 Q C 2.331 178.344 176.000 0.022 0.000 0.969 111 Q CA 1.255 57.068 55.803 0.017 0.000 0.838 111 Q CB -0.327 28.417 28.738 0.010 0.000 0.900 111 Q HN 0.531 nan 8.270 nan 0.000 0.436 112 V N 1.278 121.204 119.914 0.020 0.000 2.453 112 V HA -0.262 3.855 4.120 -0.004 0.000 0.252 112 V C 2.051 178.178 176.094 0.055 0.000 1.068 112 V CA 1.577 63.893 62.300 0.028 0.000 1.070 112 V CB -0.438 31.394 31.823 0.016 0.000 0.664 112 V HN 0.369 nan 8.190 nan 0.000 0.461 113 I N -0.709 119.898 120.570 0.060 0.000 2.830 113 I HA -0.185 3.982 4.170 -0.004 0.000 0.263 113 I C 1.783 178.009 176.117 0.182 0.000 1.230 113 I CA 0.999 62.362 61.300 0.106 0.000 1.480 113 I CB -0.077 37.965 38.000 0.071 0.000 1.095 113 I HN 0.329 nan 8.210 nan 0.000 0.455 114 Q N 1.318 121.171 119.800 0.088 0.000 2.297 114 Q HA 0.255 4.592 4.340 -0.004 0.000 0.265 114 Q C -0.267 175.707 176.000 -0.042 0.000 0.904 114 Q CA 0.058 55.878 55.803 0.027 0.000 0.969 114 Q CB 0.189 28.931 28.738 0.007 0.000 1.115 114 Q HN 0.388 nan 8.270 nan 0.000 0.433 115 M N -3.234 116.361 119.600 -0.007 0.000 2.562 115 M HA 0.431 4.909 4.480 -0.004 0.000 0.281 115 M C -1.567 174.769 176.300 0.060 0.000 1.195 115 M CA -0.796 54.480 55.300 -0.040 0.000 0.888 115 M CB 1.731 34.327 32.600 -0.008 0.000 1.731 115 M HN -0.211 nan 8.290 nan 0.000 0.493 116 E N 2.221 122.426 120.200 0.008 0.000 2.324 116 E HA 0.511 4.859 4.350 -0.004 0.000 0.271 116 E C -1.376 175.258 176.600 0.057 0.000 1.028 116 E CA -0.098 56.344 56.400 0.069 0.000 0.890 116 E CB 1.130 30.844 29.700 0.024 0.000 1.004 116 E HN 0.459 nan 8.360 nan 0.000 0.431 117 L N 3.563 124.827 121.223 0.067 0.000 2.342 117 L HA 0.283 4.620 4.340 -0.004 0.000 0.271 117 L C 0.223 177.093 176.870 0.001 0.000 1.008 117 L CA -1.028 53.838 54.840 0.044 0.000 0.818 117 L CB 1.538 43.636 42.059 0.064 0.000 1.296 117 L HN 0.562 nan 8.230 nan 0.000 0.427 118 D N -0.284 120.120 120.400 0.005 0.000 2.360 118 D HA 0.001 4.638 4.640 -0.004 0.000 0.242 118 D C 0.565 176.871 176.300 0.012 0.000 1.184 118 D CA -0.398 53.586 54.000 -0.027 0.000 0.930 118 D CB 0.861 41.683 40.800 0.037 0.000 1.161 118 D HN 0.515 nan 8.370 nan 0.000 0.447 119 H N 0.116 119.309 119.070 0.205 0.000 2.456 119 H HA -0.091 4.462 4.556 -0.005 0.000 0.296 119 H C 1.368 176.802 175.328 0.177 0.000 1.079 119 H CA 1.165 57.351 56.048 0.230 0.000 1.322 119 H CB 0.130 30.058 29.762 0.278 0.000 1.388 119 H HN 0.502 nan 8.280 nan 0.000 0.538 120 E N 0.698 121.078 120.200 0.299 0.000 2.028 120 E HA -0.059 4.288 4.350 -0.004 0.000 0.191 120 E C 2.475 179.286 176.600 0.351 0.000 0.988 120 E CA 0.571 57.199 56.400 0.379 0.000 0.799 120 E CB -0.013 29.864 29.700 0.294 0.000 0.755 120 E HN 0.315 nan 8.360 nan 0.000 0.447 121 R N -0.162 120.455 120.500 0.195 0.000 2.081 121 R HA -0.089 4.248 4.340 -0.004 0.000 0.235 121 R C 2.440 178.821 176.300 0.134 0.000 1.131 121 R CA 1.422 57.600 56.100 0.131 0.000 0.960 121 R CB -0.379 29.973 30.300 0.086 0.000 0.856 121 R HN 0.280 nan 8.270 nan 0.000 0.436 122 M N 0.906 120.598 119.600 0.153 0.000 2.098 122 M HA -0.150 4.327 4.480 -0.004 0.000 0.262 122 M C 2.305 178.687 176.300 0.137 0.000 1.072 122 M CA 2.049 57.441 55.300 0.153 0.000 1.133 122 M CB -0.077 32.657 32.600 0.223 0.000 1.344 122 M HN 0.156 nan 8.290 nan 0.000 0.414 123 S N -0.511 115.253 115.700 0.107 0.000 2.440 123 S HA -0.220 4.247 4.470 -0.004 0.000 0.238 123 S C 1.721 176.428 174.600 0.179 0.000 1.010 123 S CA 1.106 59.334 58.200 0.046 0.000 0.972 123 S CB -0.903 62.285 63.200 -0.020 0.000 0.774 123 S HN 0.646 nan 8.310 nan 0.000 0.501 124 Y N 2.079 122.280 120.300 -0.165 0.000 2.231 124 Y HA 0.251 4.799 4.550 -0.004 0.000 0.294 124 Y C 2.059 177.807 175.900 -0.254 0.000 1.120 124 Y CA 0.570 58.312 58.100 -0.597 0.000 1.141 124 Y CB -0.511 37.472 38.460 -0.795 0.000 1.022 124 Y HN 0.181 nan 8.280 nan 0.000 0.523 125 L N -0.833 120.287 121.223 -0.171 0.000 1.989 125 L HA -0.270 4.067 4.340 -0.004 0.000 0.211 125 L C 2.272 179.041 176.870 -0.168 0.000 1.071 125 L CA 1.029 55.756 54.840 -0.188 0.000 0.749 125 L CB -0.885 41.133 42.059 -0.067 0.000 0.890 125 L HN 0.244 nan 8.230 nan 0.000 0.431 126 L N -1.018 120.169 121.223 -0.059 0.000 2.083 126 L HA -0.248 4.090 4.340 -0.004 0.000 0.209 126 L C 2.488 179.351 176.870 -0.012 0.000 1.083 126 L CA 1.738 56.570 54.840 -0.014 0.000 0.752 126 L CB -1.489 40.614 42.059 0.074 0.000 0.899 126 L HN 0.274 nan 8.230 nan 0.000 0.433 127 Y N 1.163 121.379 120.300 -0.139 0.000 2.097 127 Y HA -0.298 4.249 4.550 -0.004 0.000 0.282 127 Y C 2.728 178.504 175.900 -0.208 0.000 1.152 127 Y CA 1.898 59.920 58.100 -0.130 0.000 1.136 127 Y CB -0.305 38.052 38.460 -0.171 0.000 0.975 127 Y HN 0.285 nan 8.280 nan 0.000 0.498 128 Q N -0.420 119.090 119.800 -0.483 0.000 1.993 128 Q HA -0.236 4.101 4.340 -0.004 0.000 0.202 128 Q C 2.431 178.215 176.000 -0.359 0.000 0.984 128 Q CA 2.085 57.564 55.803 -0.539 0.000 0.837 128 Q CB -0.331 28.093 28.738 -0.523 0.000 0.902 128 Q HN 0.536 nan 8.270 nan 0.000 0.423 129 M N 0.425 119.870 119.600 -0.258 0.000 2.124 129 M HA -0.285 4.193 4.480 -0.004 0.000 0.253 129 M C 2.157 178.335 176.300 -0.203 0.000 1.077 129 M CA 1.663 56.846 55.300 -0.195 0.000 1.085 129 M CB -0.456 32.057 32.600 -0.144 0.000 1.320 129 M HN 0.229 nan 8.290 nan 0.000 0.404 130 L N -1.164 119.934 121.223 -0.209 0.000 2.093 130 L HA -0.229 4.108 4.340 -0.004 0.000 0.208 130 L C 2.562 179.279 176.870 -0.255 0.000 1.085 130 L CA 0.939 55.667 54.840 -0.186 0.000 0.755 130 L CB -0.605 41.398 42.059 -0.092 0.000 0.904 130 L HN 0.485 nan 8.230 nan 0.000 0.435 131 C N -0.132 118.945 119.300 -0.372 0.000 2.491 131 C HA -0.115 4.342 4.460 -0.004 0.000 0.283 131 C C 2.928 177.691 174.990 -0.377 0.000 1.238 131 C CA 0.804 59.602 59.018 -0.367 0.000 1.735 131 C CB -1.682 25.826 27.740 -0.387 0.000 2.080 131 C HN 0.681 nan 8.230 nan 0.000 0.463 132 G N 0.716 109.314 108.800 -0.336 0.000 2.649 132 G HA2 -0.308 3.650 3.960 -0.004 0.000 0.220 132 G HA3 -0.308 3.650 3.960 -0.004 0.000 0.220 132 G C 1.432 176.214 174.900 -0.196 0.000 1.189 132 G CA 1.568 46.495 45.100 -0.288 0.000 0.777 132 G HN 0.577 nan 8.290 nan 0.000 0.602 133 I N 0.380 120.834 120.570 -0.193 0.000 2.194 133 I HA -0.228 3.939 4.170 -0.004 0.000 0.246 133 I C 2.823 178.721 176.117 -0.364 0.000 1.093 133 I CA 1.646 62.806 61.300 -0.234 0.000 1.355 133 I CB -0.169 37.669 38.000 -0.271 0.000 1.046 133 I HN 0.127 nan 8.210 nan 0.000 0.413 134 K N -0.198 120.026 120.400 -0.293 0.000 2.026 134 K HA -0.268 4.050 4.320 -0.004 0.000 0.208 134 K C 2.257 178.840 176.600 -0.028 0.000 1.048 134 K CA 1.762 57.938 56.287 -0.184 0.000 0.929 134 K CB -0.244 32.191 32.500 -0.108 0.000 0.713 134 K HN 0.295 nan 8.250 nan 0.000 0.439 135 H N 0.822 119.770 119.070 -0.204 0.000 2.265 135 H HA -0.152 4.402 4.556 -0.004 0.000 0.295 135 H C 1.972 177.301 175.328 0.000 0.000 1.084 135 H CA 1.836 57.802 56.048 -0.137 0.000 1.261 135 H CB -0.471 29.109 29.762 -0.302 0.000 1.360 135 H HN 0.019 nan 8.280 nan 0.000 0.487 136 L N 0.319 121.605 121.223 0.106 0.000 2.010 136 L HA -0.292 4.046 4.340 -0.004 0.000 0.219 136 L C 2.473 179.487 176.870 0.241 0.000 1.077 136 L CA 2.226 57.177 54.840 0.185 0.000 0.773 136 L CB -1.201 41.030 42.059 0.286 0.000 0.892 136 L HN 0.567 nan 8.230 nan 0.000 0.436 137 H N -1.972 117.129 119.070 0.051 0.000 2.423 137 H HA -0.085 4.468 4.556 -0.005 0.000 0.297 137 H C 2.313 177.657 175.328 0.026 0.000 1.075 137 H CA 1.089 57.170 56.048 0.055 0.000 1.342 137 H CB 0.082 29.886 29.762 0.069 0.000 1.395 137 H HN 0.475 nan 8.280 nan 0.000 0.530 138 S N 0.764 116.543 115.700 0.132 0.000 2.453 138 S HA 0.023 4.491 4.470 -0.004 0.000 0.231 138 S C 1.927 176.523 174.600 -0.006 0.000 1.005 138 S CA 0.531 58.764 58.200 0.055 0.000 0.949 138 S CB 0.119 63.347 63.200 0.047 0.000 0.774 138 S HN 0.374 nan 8.310 nan 0.000 0.510 139 A N 0.086 122.884 122.820 -0.037 0.000 2.415 139 A HA 0.644 4.962 4.320 -0.004 0.000 0.248 139 A C 1.529 179.104 177.584 -0.014 0.000 1.299 139 A CA 0.231 52.231 52.037 -0.061 0.000 0.899 139 A CB -1.024 17.899 19.000 -0.128 0.000 0.997 139 A HN 1.464 nan 8.150 nan 0.000 0.506 140 G N -0.506 108.303 108.800 0.015 0.000 2.162 140 G HA2 -0.238 3.719 3.960 -0.004 0.000 0.260 140 G HA3 -0.238 3.719 3.960 -0.004 0.000 0.260 140 G C 0.051 174.965 174.900 0.022 0.000 0.976 140 G CA 0.421 45.529 45.100 0.013 0.000 0.655 140 G HN 0.543 nan 8.290 nan 0.000 0.533 141 I N 1.366 121.966 120.570 0.050 0.000 2.297 141 I HA 0.461 4.629 4.170 -0.004 0.000 0.291 141 I C 0.474 176.647 176.117 0.093 0.000 1.033 141 I CA -0.745 60.603 61.300 0.080 0.000 1.253 141 I CB 1.076 39.144 38.000 0.114 0.000 1.396 141 I HN -0.016 nan 8.210 nan 0.000 0.476 142 I N 5.533 126.140 120.570 0.061 0.000 2.336 142 I HA 0.186 4.353 4.170 -0.004 0.000 0.292 142 I C 1.191 177.393 176.117 0.140 0.000 0.991 142 I CA -0.491 60.828 61.300 0.031 0.000 1.227 142 I CB 1.384 39.436 38.000 0.088 0.000 1.366 142 I HN 0.655 nan 8.210 nan 0.000 0.466 143 H N 6.777 125.918 119.070 0.118 0.000 2.276 143 H HA 0.048 4.602 4.556 -0.004 0.000 0.307 143 H C 0.984 176.343 175.328 0.051 0.000 1.061 143 H CA 1.784 57.900 56.048 0.113 0.000 1.336 143 H CB 0.424 30.268 29.762 0.137 0.000 1.396 143 H HN 0.619 nan 8.280 nan 0.000 0.503 144 R N -0.644 120.055 120.500 0.331 0.000 3.840 144 R HA -0.181 4.156 4.340 -0.004 0.000 0.464 144 R C -0.647 175.794 176.300 0.234 0.000 0.986 144 R CA 1.139 57.335 56.100 0.160 0.000 1.305 144 R CB -1.587 28.670 30.300 -0.073 0.000 1.950 144 R HN 0.378 nan 8.270 nan 0.000 0.526 145 D N -0.248 120.437 120.400 0.475 0.000 3.216 145 D HA 0.252 4.889 4.640 -0.004 0.000 0.348 145 D C -0.859 175.575 176.300 0.224 0.000 1.407 145 D CA -0.278 53.910 54.000 0.313 0.000 0.744 145 D CB 0.429 41.368 40.800 0.231 0.000 1.264 145 D HN 0.048 nan 8.370 nan 0.000 0.543 146 L N 1.648 122.836 121.223 -0.057 0.000 2.426 146 L HA 0.367 4.705 4.340 -0.004 0.000 0.271 146 L C 0.316 177.085 176.870 -0.169 0.000 1.169 146 L CA 0.597 55.289 54.840 -0.246 0.000 0.836 146 L CB 0.493 42.394 42.059 -0.264 0.000 1.112 146 L HN 0.138 nan 8.230 nan 0.000 0.465 147 K N 1.796 122.028 120.400 -0.280 0.000 2.589 147 K HA 0.325 4.642 4.320 -0.004 0.000 0.265 147 K C -2.792 173.582 176.600 -0.376 0.000 0.935 147 K CA -1.473 54.490 56.287 -0.540 0.000 0.850 147 K CB 1.426 33.675 32.500 -0.418 0.000 1.372 147 K HN -0.002 nan 8.250 nan 0.000 0.420 148 P HA -0.359 nan 4.420 nan 0.000 0.219 148 P C 1.442 178.667 177.300 -0.125 0.000 1.161 148 P CA 2.497 65.473 63.100 -0.206 0.000 0.909 148 P CB -0.144 31.468 31.700 -0.146 0.000 0.793 149 S N -1.603 114.035 115.700 -0.105 0.000 2.462 149 S HA -0.157 4.310 4.470 -0.004 0.000 0.243 149 S C 1.358 175.926 174.600 -0.053 0.000 1.003 149 S CA 1.427 59.598 58.200 -0.048 0.000 0.970 149 S CB -1.065 62.126 63.200 -0.014 0.000 0.762 149 S HN 0.108 nan 8.310 nan 0.000 0.510 150 N N 0.297 118.948 118.700 -0.083 0.000 2.200 150 N HA 0.469 5.206 4.740 -0.004 0.000 0.224 150 N C -0.994 174.464 175.510 -0.088 0.000 1.179 150 N CA -0.059 52.949 53.050 -0.070 0.000 0.877 150 N CB 0.629 39.087 38.487 -0.048 0.000 1.072 150 N HN 0.451 nan 8.380 nan 0.000 0.519 151 I N 0.681 121.195 120.570 -0.094 0.000 2.499 151 I HA 0.330 4.498 4.170 -0.004 0.000 0.288 151 I C -0.551 175.521 176.117 -0.074 0.000 1.048 151 I CA -1.131 60.111 61.300 -0.097 0.000 1.062 151 I CB 2.169 40.100 38.000 -0.115 0.000 1.238 151 I HN -0.250 nan 8.210 nan 0.000 0.426 152 V N 5.009 124.883 119.914 -0.066 0.000 2.769 152 V HA 0.901 5.018 4.120 -0.004 0.000 0.312 152 V C -0.292 175.774 176.094 -0.047 0.000 1.058 152 V CA -0.703 61.569 62.300 -0.047 0.000 0.952 152 V CB 1.697 33.497 31.823 -0.038 0.000 1.019 152 V HN 0.546 nan 8.190 nan 0.000 0.445 153 V N 0.466 120.361 119.914 -0.032 0.000 3.102 153 V HA 0.871 4.988 4.120 -0.004 0.000 0.312 153 V C -0.663 175.424 176.094 -0.012 0.000 1.135 153 V CA -0.923 61.361 62.300 -0.027 0.000 1.022 153 V CB 1.898 33.706 31.823 -0.024 0.000 1.056 153 V HN 1.153 nan 8.190 nan 0.000 0.436 154 K N 0.785 121.182 120.400 -0.005 0.000 2.267 154 K HA 0.633 4.950 4.320 -0.004 0.000 0.246 154 K C 0.989 177.595 176.600 0.009 0.000 0.954 154 K CA 0.099 56.388 56.287 0.004 0.000 0.824 154 K CB 2.068 34.572 32.500 0.007 0.000 1.167 154 K HN 0.763 nan 8.250 nan 0.000 0.431 155 S N 1.002 116.707 115.700 0.008 0.000 2.407 155 S HA -0.181 4.286 4.470 -0.004 0.000 0.235 155 S C 0.590 175.196 174.600 0.009 0.000 1.036 155 S CA 1.950 60.155 58.200 0.008 0.000 1.013 155 S CB -0.427 62.776 63.200 0.006 0.000 0.820 155 S HN 0.814 nan 8.310 nan 0.000 0.476 156 D N -0.767 119.639 120.400 0.011 0.000 2.370 156 D HA 0.169 4.806 4.640 -0.004 0.000 0.230 156 D C 0.651 176.963 176.300 0.021 0.000 1.143 156 D CA -0.114 53.889 54.000 0.006 0.000 0.834 156 D CB -0.757 40.044 40.800 0.003 0.000 0.944 156 D HN 0.286 nan 8.370 nan 0.000 0.504 157 C N -0.109 119.216 119.300 0.041 0.000 4.933 157 C HA -0.198 4.259 4.460 -0.004 0.000 0.249 157 C C 0.830 175.907 174.990 0.144 0.000 1.406 157 C CA 1.094 60.169 59.018 0.094 0.000 1.505 157 C CB -2.653 25.152 27.740 0.108 0.000 1.870 157 C HN 0.668 nan 8.230 nan 0.000 0.651 158 T N -0.191 114.422 114.554 0.097 0.000 2.898 158 T HA 0.483 4.830 4.350 -0.004 0.000 0.301 158 T C -0.466 174.214 174.700 -0.033 0.000 1.049 158 T CA 0.092 62.221 62.100 0.049 0.000 1.095 158 T CB 1.966 70.858 68.868 0.041 0.000 0.976 158 T HN 1.080 nan 8.240 nan 0.000 0.539 159 L N 0.563 121.730 121.223 -0.094 0.000 2.455 159 L HA 0.795 5.133 4.340 -0.004 0.000 0.264 159 L C -1.223 175.586 176.870 -0.103 0.000 0.968 159 L CA -0.928 53.847 54.840 -0.108 0.000 0.827 159 L CB 2.070 44.034 42.059 -0.159 0.000 1.317 159 L HN 0.654 nan 8.230 nan 0.000 0.407 160 K N 3.873 124.224 120.400 -0.083 0.000 2.443 160 K HA 0.679 4.996 4.320 -0.004 0.000 0.251 160 K C -1.432 175.113 176.600 -0.091 0.000 0.972 160 K CA -0.285 55.957 56.287 -0.075 0.000 0.833 160 K CB 2.487 34.954 32.500 -0.054 0.000 1.317 160 K HN 0.484 nan 8.250 nan 0.000 0.441 161 I N 3.196 123.703 120.570 -0.105 0.000 2.404 161 I HA 0.202 4.369 4.170 -0.004 0.000 0.293 161 I C 0.635 176.648 176.117 -0.174 0.000 0.992 161 I CA -0.375 60.846 61.300 -0.133 0.000 1.149 161 I CB 1.280 39.195 38.000 -0.141 0.000 1.315 161 I HN 0.457 nan 8.210 nan 0.000 0.446 162 L N 3.697 124.830 121.223 -0.150 0.000 2.209 162 L HA 0.036 4.373 4.340 -0.004 0.000 0.207 162 L C 0.570 177.295 176.870 -0.242 0.000 1.094 162 L CA 0.732 55.480 54.840 -0.154 0.000 0.790 162 L CB -0.292 41.714 42.059 -0.088 0.000 0.932 162 L HN 0.708 nan 8.230 nan 0.000 0.447 163 D N -1.791 118.456 120.400 -0.255 0.000 2.493 163 D HA 0.146 4.783 4.640 -0.004 0.000 0.239 163 D C -0.258 175.754 176.300 -0.480 0.000 1.049 163 D CA -0.632 53.193 54.000 -0.292 0.000 1.008 163 D CB 1.445 42.197 40.800 -0.081 0.000 1.398 163 D HN -0.088 nan 8.370 nan 0.000 0.513 164 F N 0.157 120.043 119.950 -0.106 0.000 2.639 164 F HA 0.430 4.955 4.527 -0.002 0.000 0.300 164 F C 1.787 177.288 175.800 -0.499 0.000 1.109 164 F CA 0.338 58.218 58.000 -0.201 0.000 1.335 164 F CB 0.316 39.263 39.000 -0.087 0.000 1.014 164 F HN 0.765 nan 8.300 nan 0.000 0.537 165 G N 0.712 109.169 108.800 -0.571 0.000 2.569 165 G HA2 -0.280 3.677 3.960 -0.004 0.000 0.259 165 G HA3 -0.280 3.677 3.960 -0.004 0.000 0.259 165 G C -0.569 174.217 174.900 -0.189 0.000 1.263 165 G CA -0.840 43.906 45.100 -0.591 0.000 0.928 165 G HN -0.004 nan 8.290 nan 0.000 0.572 166 L N 1.262 122.414 121.223 -0.119 0.000 2.436 166 L HA 0.656 4.993 4.340 -0.004 0.000 0.265 166 L C 1.440 178.298 176.870 -0.020 0.000 1.168 166 L CA 0.689 55.503 54.840 -0.044 0.000 0.815 166 L CB 0.509 42.550 42.059 -0.030 0.000 1.109 166 L HN 1.346 nan 8.230 nan 0.000 0.462 174 F N 3.756 123.660 119.950 -0.077 0.000 2.578 174 F HA 0.819 5.343 4.527 -0.005 0.000 0.311 174 F C -1.045 174.694 175.800 -0.101 0.000 1.094 174 F CA -0.677 57.275 58.000 -0.081 0.000 0.923 174 F CB 1.528 40.491 39.000 -0.062 0.000 1.230 174 F HN 0.118 nan 8.300 nan 0.000 0.450 175 M N 5.381 124.294 119.600 -1.146 0.000 2.691 175 M HA 0.565 5.042 4.480 -0.004 0.000 0.293 175 M C -1.381 174.228 176.300 -1.152 0.000 1.259 175 M CA -0.927 53.754 55.300 -1.032 0.000 0.827 175 M CB 2.662 34.923 32.600 -0.565 0.000 1.753 175 M HN 0.572 nan 8.290 nan 0.000 0.465 176 M N 1.977 121.211 119.600 -0.610 0.000 2.065 176 M HA 0.381 4.859 4.480 -0.004 0.000 0.332 176 M C -0.994 175.231 176.300 -0.124 0.000 0.988 176 M CA -0.358 54.772 55.300 -0.284 0.000 0.944 176 M CB 1.106 33.629 32.600 -0.128 0.000 1.357 176 M HN 0.810 nan 8.290 nan 0.000 0.388 177 T N -1.780 112.736 114.554 -0.064 0.000 2.907 177 T HA 0.663 5.011 4.350 -0.004 0.000 0.290 177 T C -2.329 172.429 174.700 0.097 0.000 1.066 177 T CA -1.571 60.562 62.100 0.055 0.000 1.012 177 T CB 1.142 70.079 68.868 0.116 0.000 1.184 177 T HN 0.265 nan 8.240 nan 0.000 0.522 178 P HA 0.270 nan 4.420 nan 0.000 0.259 178 P C -1.298 175.937 177.300 -0.108 0.000 1.480 178 P CA -0.034 63.080 63.100 0.023 0.000 0.842 178 P CB -0.632 31.054 31.700 -0.023 0.000 1.513 179 Y N -0.718 119.572 120.300 -0.016 0.000 2.363 179 Y HA 0.297 4.845 4.550 -0.004 0.000 0.325 179 Y C 0.153 176.045 175.900 -0.013 0.000 0.984 179 Y CA -1.307 56.786 58.100 -0.011 0.000 1.248 179 Y CB 1.684 40.135 38.460 -0.014 0.000 1.116 179 Y HN -0.271 nan 8.280 nan 0.000 0.470 180 V N 5.911 125.871 119.914 0.077 0.000 2.455 180 V HA 0.347 4.464 4.120 -0.004 0.000 0.273 180 V C -0.143 175.989 176.094 0.063 0.000 1.045 180 V CA -0.552 61.783 62.300 0.059 0.000 0.976 180 V CB 0.352 32.197 31.823 0.038 0.000 0.993 180 V HN 0.523 nan 8.190 nan 0.000 0.475 181 V N 5.743 125.688 119.914 0.052 0.000 2.673 181 V HA 0.166 4.284 4.120 -0.004 0.000 0.303 181 V C 0.790 176.893 176.094 0.014 0.000 1.046 181 V CA -0.097 62.230 62.300 0.045 0.000 1.126 181 V CB 0.147 31.994 31.823 0.039 0.000 0.934 181 V HN 0.960 nan 8.190 nan 0.000 0.487 182 T N 5.170 119.722 114.554 -0.002 0.000 2.897 182 T HA 0.417 4.765 4.350 -0.004 0.000 0.294 182 T C 0.983 175.634 174.700 -0.081 0.000 1.004 182 T CA -0.436 61.595 62.100 -0.115 0.000 1.106 182 T CB 1.063 69.912 68.868 -0.033 0.000 0.949 182 T HN 0.869 nan 8.240 nan 0.000 0.520 183 R N 0.230 120.556 120.500 -0.290 0.000 2.435 183 R HA 0.163 4.500 4.340 -0.004 0.000 0.221 183 R C 0.851 177.140 176.300 -0.017 0.000 0.885 183 R CA -0.129 55.932 56.100 -0.064 0.000 1.018 183 R CB -0.304 30.026 30.300 0.051 0.000 1.259 183 R HN 0.496 nan 8.270 nan 0.000 0.597 184 Y N 0.404 120.741 120.300 0.061 0.000 2.651 184 Y HA -0.072 4.476 4.550 -0.004 0.000 0.293 184 Y C 0.687 176.430 175.900 -0.262 0.000 1.151 184 Y CA 0.269 58.262 58.100 -0.179 0.000 1.362 184 Y CB -0.661 37.525 38.460 -0.458 0.000 0.973 184 Y HN 0.095 nan 8.280 nan 0.000 0.561 185 Y N -1.100 119.391 120.300 0.318 0.000 2.531 185 Y HA 0.299 4.846 4.550 -0.004 0.000 0.249 185 Y C 0.798 176.912 175.900 0.358 0.000 1.168 185 Y CA -1.001 57.297 58.100 0.330 0.000 1.226 185 Y CB 0.223 38.805 38.460 0.204 0.000 1.177 185 Y HN -0.209 nan 8.280 nan 0.000 0.527 186 R N 1.287 121.987 120.500 0.332 0.000 2.357 186 R HA 0.586 4.924 4.340 -0.004 0.000 0.296 186 R C 0.230 176.516 176.300 -0.023 0.000 1.052 186 R CA -0.423 55.777 56.100 0.167 0.000 0.988 186 R CB 0.886 31.219 30.300 0.054 0.000 1.025 186 R HN 0.189 nan 8.270 nan 0.000 0.469 187 A N 5.022 127.765 122.820 -0.128 0.000 2.425 187 A HA 0.173 4.490 4.320 -0.004 0.000 0.242 187 A C -1.624 175.652 177.584 -0.512 0.000 1.077 187 A CA -1.187 50.529 52.037 -0.536 0.000 0.781 187 A CB 0.065 18.964 19.000 -0.169 0.000 1.020 187 A HN 0.533 nan 8.150 nan 0.000 0.494 188 P HA -0.222 nan 4.420 nan 0.000 0.215 188 P C 1.375 178.576 177.300 -0.165 0.000 1.157 188 P CA 1.724 64.628 63.100 -0.327 0.000 0.874 188 P CB 0.012 31.573 31.700 -0.232 0.000 0.790 189 E N -0.087 120.070 120.200 -0.071 0.000 2.267 189 E HA -0.115 4.232 4.350 -0.004 0.000 0.197 189 E C 1.592 178.190 176.600 -0.003 0.000 0.998 189 E CA 1.412 57.827 56.400 0.026 0.000 0.830 189 E CB -1.091 28.675 29.700 0.111 0.000 0.751 189 E HN 0.137 nan 8.360 nan 0.000 0.491 190 V N 1.192 121.073 119.914 -0.055 0.000 2.500 190 V HA -0.082 4.036 4.120 -0.004 0.000 0.243 190 V C 2.536 178.628 176.094 -0.004 0.000 1.039 190 V CA 0.844 63.119 62.300 -0.041 0.000 1.053 190 V CB -0.372 31.410 31.823 -0.067 0.000 0.695 190 V HN 0.124 nan 8.190 nan 0.000 0.463 191 I N 0.145 120.662 120.570 -0.088 0.000 2.226 191 I HA -0.203 3.964 4.170 -0.004 0.000 0.245 191 I C 1.994 178.093 176.117 -0.030 0.000 1.100 191 I CA 1.688 62.928 61.300 -0.101 0.000 1.374 191 I CB -0.163 37.638 38.000 -0.332 0.000 1.057 191 I HN 0.238 nan 8.210 nan 0.000 0.413 192 L N 0.493 121.633 121.223 -0.138 0.000 2.591 192 L HA 0.213 4.550 4.340 -0.004 0.000 0.228 192 L C 1.286 178.111 176.870 -0.075 0.000 1.133 192 L CA 0.211 54.958 54.840 -0.156 0.000 0.880 192 L CB -0.593 41.314 42.059 -0.254 0.000 1.033 192 L HN 0.451 nan 8.230 nan 0.000 0.450 193 G N 2.119 110.904 108.800 -0.025 0.000 2.366 193 G HA2 -0.318 3.639 3.960 -0.004 0.000 0.299 193 G HA3 -0.318 3.639 3.960 -0.004 0.000 0.299 193 G C 0.754 175.652 174.900 -0.003 0.000 1.020 193 G CA 0.791 45.892 45.100 0.002 0.000 1.026 193 G HN 0.603 nan 8.290 nan 0.000 0.512 194 M N -0.825 118.772 119.600 -0.004 0.000 2.431 194 M HA 0.508 4.985 4.480 -0.004 0.000 0.237 194 M C 0.904 177.223 176.300 0.031 0.000 1.130 194 M CA 0.729 56.019 55.300 -0.018 0.000 1.002 194 M CB 0.207 32.757 32.600 -0.083 0.000 1.524 194 M HN 1.778 nan 8.290 nan 0.000 0.482 195 G N 1.780 110.646 108.800 0.112 0.000 2.619 195 G HA2 -0.059 3.898 3.960 -0.004 0.000 0.686 195 G HA3 -0.059 3.898 3.960 -0.004 0.000 0.686 195 G C -1.315 173.722 174.900 0.228 0.000 1.256 195 G CA -0.466 44.717 45.100 0.138 0.000 0.826 195 G HN 0.929 nan 8.290 nan 0.000 0.619 196 Y N -1.722 118.586 120.300 0.014 0.000 2.689 196 Y HA 0.830 5.377 4.550 -0.005 0.000 0.333 196 Y C -0.377 175.537 175.900 0.023 0.000 1.208 196 Y CA -0.834 57.282 58.100 0.027 0.000 1.055 196 Y CB 0.940 39.418 38.460 0.030 0.000 1.304 196 Y HN 1.011 nan 8.280 nan 0.000 0.455 197 K N -0.616 119.847 120.400 0.105 0.000 2.283 197 K HA 0.402 4.719 4.320 -0.004 0.000 0.257 197 K C 0.275 176.956 176.600 0.135 0.000 1.066 197 K CA -0.546 55.752 56.287 0.018 0.000 0.891 197 K CB 1.467 33.975 32.500 0.012 0.000 1.438 197 K HN 0.602 nan 8.250 nan 0.000 0.464 198 E N 1.511 121.742 120.200 0.051 0.000 2.097 198 E HA -0.301 4.046 4.350 -0.004 0.000 0.196 198 E C 1.094 177.845 176.600 0.252 0.000 1.000 198 E CA 1.935 58.331 56.400 -0.008 0.000 0.804 198 E CB -0.800 28.901 29.700 0.002 0.000 0.740 198 E HN 0.789 nan 8.360 nan 0.000 0.454 199 N N 2.254 121.101 118.700 0.245 0.000 2.586 199 N HA -0.141 4.596 4.740 -0.004 0.000 0.191 199 N C 1.779 177.449 175.510 0.266 0.000 1.085 199 N CA 1.123 54.325 53.050 0.253 0.000 0.921 199 N CB -0.767 37.839 38.487 0.199 0.000 0.954 199 N HN 0.175 nan 8.380 nan 0.000 0.448 200 V N 1.168 121.238 119.914 0.261 0.000 2.568 200 V HA -0.215 3.903 4.120 -0.004 0.000 0.253 200 V C 1.062 177.319 176.094 0.271 0.000 1.072 200 V CA 2.135 64.584 62.300 0.248 0.000 1.084 200 V CB -0.459 31.491 31.823 0.211 0.000 0.676 200 V HN 0.206 nan 8.190 nan 0.000 0.469 201 D N -0.438 120.131 120.400 0.281 0.000 2.347 201 D HA -0.001 4.636 4.640 -0.004 0.000 0.215 201 D C 2.042 178.469 176.300 0.212 0.000 0.976 201 D CA 0.511 54.656 54.000 0.242 0.000 0.884 201 D CB 0.077 41.026 40.800 0.248 0.000 0.915 201 D HN 0.397 nan 8.370 nan 0.000 0.526 202 I N 0.552 121.263 120.570 0.235 0.000 2.315 202 I HA -0.204 3.963 4.170 -0.004 0.000 0.248 202 I C 2.309 178.557 176.117 0.218 0.000 1.117 202 I CA 0.748 62.161 61.300 0.188 0.000 1.404 202 I CB -0.667 37.444 38.000 0.184 0.000 1.071 202 I HN 0.269 nan 8.210 nan 0.000 0.419 203 W N 2.099 123.476 121.300 0.128 0.000 2.335 203 W HA -0.237 4.420 4.660 -0.005 0.000 0.311 203 W C 2.521 179.139 176.519 0.166 0.000 1.213 203 W CA 1.916 59.350 57.345 0.149 0.000 1.274 203 W CB -0.332 29.218 29.460 0.149 0.000 1.148 203 W HN 0.099 nan 8.180 nan 0.000 0.498 204 S N 0.853 116.793 115.700 0.401 0.000 2.368 204 S HA -0.188 4.279 4.470 -0.004 0.000 0.225 204 S C 1.876 176.556 174.600 0.133 0.000 1.030 204 S CA 1.615 59.998 58.200 0.304 0.000 0.999 204 S CB -0.868 62.487 63.200 0.259 0.000 0.844 204 S HN 0.133 nan 8.310 nan 0.000 0.459 205 V N 1.854 121.813 119.914 0.074 0.000 2.332 205 V HA -0.166 3.952 4.120 -0.004 0.000 0.248 205 V C 2.633 178.717 176.094 -0.018 0.000 1.055 205 V CA 2.024 64.331 62.300 0.013 0.000 1.038 205 V CB -1.466 30.361 31.823 0.008 0.000 0.651 205 V HN 0.604 nan 8.190 nan 0.000 0.450 206 G N -1.668 107.100 108.800 -0.055 0.000 2.402 206 G HA2 -0.258 3.700 3.960 -0.004 0.000 0.216 206 G HA3 -0.258 3.700 3.960 -0.004 0.000 0.216 206 G C 1.731 176.535 174.900 -0.160 0.000 1.162 206 G CA 1.158 46.183 45.100 -0.124 0.000 0.777 206 G HN 0.525 nan 8.290 nan 0.000 0.539 207 C N 0.255 119.445 119.300 -0.184 0.000 2.410 207 C HA 0.050 4.508 4.460 -0.004 0.000 0.281 207 C C 2.794 177.798 174.990 0.023 0.000 1.318 207 C CA 0.477 59.426 59.018 -0.114 0.000 1.776 207 C CB -0.878 26.901 27.740 0.065 0.000 1.942 207 C HN 0.473 nan 8.230 nan 0.000 0.508 208 I N -0.350 120.258 120.570 0.062 0.000 2.270 208 I HA -0.168 3.999 4.170 -0.004 0.000 0.239 208 I C 2.558 178.655 176.117 -0.034 0.000 1.080 208 I CA 1.195 62.528 61.300 0.055 0.000 1.383 208 I CB -0.595 37.413 38.000 0.013 0.000 1.097 208 I HN 0.253 nan 8.210 nan 0.000 0.420 209 M N 1.229 120.793 119.600 -0.059 0.000 2.103 209 M HA -0.238 4.239 4.480 -0.004 0.000 0.255 209 M C 2.161 178.352 176.300 -0.181 0.000 1.074 209 M CA 2.577 57.825 55.300 -0.086 0.000 1.090 209 M CB -0.599 31.954 32.600 -0.077 0.000 1.325 209 M HN 0.321 nan 8.290 nan 0.000 0.403 210 G N -0.749 107.913 108.800 -0.230 0.000 2.432 210 G HA2 -0.254 3.704 3.960 -0.004 0.000 0.219 210 G HA3 -0.254 3.704 3.960 -0.004 0.000 0.219 210 G C 1.319 176.071 174.900 -0.246 0.000 1.135 210 G CA 1.096 45.996 45.100 -0.333 0.000 0.767 210 G HN 0.678 nan 8.290 nan 0.000 0.550 211 E N -0.464 119.635 120.200 -0.169 0.000 2.051 211 E HA -0.019 4.329 4.350 -0.004 0.000 0.189 211 E C 2.507 178.992 176.600 -0.191 0.000 0.979 211 E CA 0.354 56.672 56.400 -0.137 0.000 0.803 211 E CB -0.145 29.543 29.700 -0.020 0.000 0.761 211 E HN 0.378 nan 8.360 nan 0.000 0.451 212 M N 0.094 119.600 119.600 -0.156 0.000 2.103 212 M HA -0.253 4.224 4.480 -0.004 0.000 0.255 212 M C 2.231 178.272 176.300 -0.431 0.000 1.074 212 M CA 1.631 56.825 55.300 -0.177 0.000 1.090 212 M CB -0.109 32.442 32.600 -0.081 0.000 1.325 212 M HN 0.090 nan 8.290 nan 0.000 0.403 213 V N -0.934 118.741 119.914 -0.399 0.000 2.488 213 V HA -0.189 3.928 4.120 -0.004 0.000 0.246 213 V C 2.278 178.018 176.094 -0.590 0.000 1.046 213 V CA 1.611 63.618 62.300 -0.489 0.000 1.053 213 V CB -0.567 30.961 31.823 -0.492 0.000 0.679 213 V HN 0.418 nan 8.190 nan 0.000 0.458 214 R N -1.337 118.901 120.500 -0.437 0.000 2.173 214 R HA -0.007 4.330 4.340 -0.004 0.000 0.208 214 R C 0.333 176.507 176.300 -0.211 0.000 1.035 214 R CA 0.358 56.308 56.100 -0.251 0.000 1.004 214 R CB 0.122 30.364 30.300 -0.097 0.000 0.917 214 R HN 0.649 nan 8.270 nan 0.000 0.462 215 H N -0.344 118.686 119.070 -0.066 0.000 2.748 215 H HA -0.157 4.396 4.556 -0.004 0.000 0.322 215 H C -0.767 174.529 175.328 -0.052 0.000 1.208 215 H CA 0.986 57.005 56.048 -0.048 0.000 1.151 215 H CB -1.430 28.308 29.762 -0.041 0.000 1.505 215 H HN 0.257 nan 8.280 nan 0.000 0.429 216 K N 0.253 120.643 120.400 -0.017 0.000 2.583 216 K HA 0.294 4.611 4.320 -0.004 0.000 0.260 216 K C -0.009 176.522 176.600 -0.116 0.000 0.931 216 K CA -0.805 55.451 56.287 -0.051 0.000 0.849 216 K CB 2.254 34.717 32.500 -0.061 0.000 1.347 216 K HN 0.060 nan 8.250 nan 0.000 0.425 217 I N 5.551 126.038 120.570 -0.137 0.000 2.752 217 I HA -0.167 4.000 4.170 -0.004 0.000 0.286 217 I C 1.895 177.808 176.117 -0.341 0.000 1.180 217 I CA 0.178 61.340 61.300 -0.230 0.000 1.404 217 I CB 0.127 37.934 38.000 -0.321 0.000 1.389 217 I HN 0.587 nan 8.210 nan 0.000 0.549 218 L N 6.525 127.471 121.223 -0.463 0.000 1.951 218 L HA -0.193 4.145 4.340 -0.004 0.000 0.222 218 L C 0.421 176.884 176.870 -0.679 0.000 1.078 218 L CA 1.905 56.311 54.840 -0.724 0.000 0.778 218 L CB -0.530 40.770 42.059 -1.265 0.000 0.893 218 L HN 0.467 nan 8.230 nan 0.000 0.436 219 F N -0.480 119.370 119.950 -0.166 0.000 2.325 219 F HA 0.465 4.989 4.527 -0.005 0.000 0.369 219 F C -2.258 173.401 175.800 -0.235 0.000 1.095 219 F CA -2.880 55.033 58.000 -0.145 0.000 1.082 219 F CB -0.094 38.880 39.000 -0.043 0.000 1.289 219 F HN -0.166 nan 8.300 nan 0.000 0.462 220 P HA 0.651 nan 4.420 nan 0.000 0.323 220 P C -0.224 177.029 177.300 -0.079 0.000 1.309 220 P CA -0.592 62.198 63.100 -0.517 0.000 0.739 220 P CB 1.022 32.497 31.700 -0.375 0.000 1.454 221 G N -1.246 107.597 108.800 0.072 0.000 2.621 221 G HA2 -0.018 3.939 3.960 -0.004 0.000 0.355 221 G HA3 -0.018 3.939 3.960 -0.004 0.000 0.355 221 G C 0.207 175.293 174.900 0.310 0.000 1.509 221 G CA -0.695 44.536 45.100 0.218 0.000 1.000 221 G HN 0.292 nan 8.290 nan 0.000 0.646 222 R N 0.583 121.205 120.500 0.204 0.000 2.081 222 R HA 0.048 4.385 4.340 -0.004 0.000 0.235 222 R C 0.756 177.165 176.300 0.180 0.000 1.131 222 R CA 1.827 58.033 56.100 0.177 0.000 0.960 222 R CB -0.114 30.260 30.300 0.123 0.000 0.856 222 R HN 0.725 nan 8.270 nan 0.000 0.436 223 D N -2.013 118.501 120.400 0.191 0.000 2.523 223 D HA 0.027 4.665 4.640 -0.004 0.000 0.236 223 D C 0.018 176.489 176.300 0.286 0.000 1.094 223 D CA -0.808 53.318 54.000 0.210 0.000 0.942 223 D CB 0.586 41.476 40.800 0.150 0.000 1.447 223 D HN -0.200 nan 8.370 nan 0.000 0.479 224 Y N 0.286 120.634 120.300 0.079 0.000 2.298 224 Y HA -0.169 4.379 4.550 -0.004 0.000 0.287 224 Y C 2.151 178.130 175.900 0.130 0.000 1.164 224 Y CA 0.850 59.001 58.100 0.084 0.000 1.229 224 Y CB -0.199 38.273 38.460 0.019 0.000 0.977 224 Y HN 0.388 nan 8.280 nan 0.000 0.538 225 I N -0.518 120.206 120.570 0.257 0.000 2.193 225 I HA -0.245 3.922 4.170 -0.004 0.000 0.240 225 I C 2.208 178.491 176.117 0.278 0.000 1.084 225 I CA 1.748 63.205 61.300 0.263 0.000 1.365 225 I CB -1.164 36.949 38.000 0.189 0.000 1.064 225 I HN 0.160 nan 8.210 nan 0.000 0.410 226 D N 0.495 121.022 120.400 0.210 0.000 2.144 226 D HA -0.203 4.434 4.640 -0.004 0.000 0.200 226 D C 2.168 178.564 176.300 0.160 0.000 0.978 226 D CA 1.149 55.251 54.000 0.169 0.000 0.833 226 D CB 0.035 40.920 40.800 0.143 0.000 0.961 226 D HN 0.171 nan 8.370 nan 0.000 0.470 227 Q N -0.739 119.172 119.800 0.186 0.000 2.096 227 Q HA -0.159 4.179 4.340 -0.004 0.000 0.204 227 Q C 1.976 178.056 176.000 0.133 0.000 0.982 227 Q CA 1.041 56.942 55.803 0.163 0.000 0.850 227 Q CB -0.474 28.344 28.738 0.134 0.000 0.901 227 Q HN 0.602 nan 8.270 nan 0.000 0.422 228 W N 1.356 122.646 121.300 -0.017 0.000 2.476 228 W HA -0.113 4.544 4.660 -0.004 0.000 0.281 228 W C 1.194 177.678 176.519 -0.058 0.000 1.230 228 W CA 0.800 58.113 57.345 -0.054 0.000 1.287 228 W CB -0.110 29.368 29.460 0.030 0.000 1.108 228 W HN 0.281 nan 8.180 nan 0.000 0.567 229 N N 0.764 119.481 118.700 0.028 0.000 2.018 229 N HA -0.252 4.485 4.740 -0.004 0.000 0.196 229 N C 1.631 176.985 175.510 -0.259 0.000 1.043 229 N CA 2.021 55.016 53.050 -0.093 0.000 0.856 229 N CB -0.409 38.097 38.487 0.033 0.000 1.042 229 N HN 0.050 nan 8.380 nan 0.000 0.423 230 K N 0.550 120.862 120.400 -0.148 0.000 2.360 230 K HA -0.061 4.257 4.320 -0.004 0.000 0.201 230 K C 1.759 178.222 176.600 -0.228 0.000 1.046 230 K CA 0.444 56.653 56.287 -0.129 0.000 0.945 230 K CB 0.112 32.628 32.500 0.026 0.000 0.750 230 K HN 0.066 nan 8.250 nan 0.000 0.464 231 V N 2.000 121.620 119.914 -0.491 0.000 2.251 231 V HA -0.214 3.904 4.120 -0.004 0.000 0.237 231 V C 2.172 177.866 176.094 -0.667 0.000 1.040 231 V CA 1.749 63.572 62.300 -0.794 0.000 1.005 231 V CB -0.467 30.805 31.823 -0.920 0.000 0.645 231 V HN 0.327 nan 8.190 nan 0.000 0.458 232 I N -0.704 119.360 120.570 -0.845 0.000 2.399 232 I HA -0.284 3.883 4.170 -0.004 0.000 0.254 232 I C 2.290 177.959 176.117 -0.746 0.000 1.146 232 I CA 2.233 63.120 61.300 -0.689 0.000 1.412 232 I CB -0.731 36.867 38.000 -0.670 0.000 1.076 232 I HN 0.436 nan 8.210 nan 0.000 0.432 233 E N 0.937 120.538 120.200 -0.998 0.000 2.147 233 E HA -0.278 4.069 4.350 -0.004 0.000 0.199 233 E C 2.222 178.433 176.600 -0.649 0.000 1.005 233 E CA 2.025 57.653 56.400 -1.288 0.000 0.810 233 E CB 0.032 29.284 29.700 -0.747 0.000 0.736 233 E HN 0.730 nan 8.360 nan 0.000 0.460 234 Q N -0.975 118.575 119.800 -0.416 0.000 2.287 234 Q HA 0.038 4.375 4.340 -0.004 0.000 0.201 234 Q C 2.177 178.005 176.000 -0.287 0.000 0.946 234 Q CA 0.233 55.869 55.803 -0.279 0.000 0.868 234 Q CB 0.248 28.898 28.738 -0.147 0.000 0.967 234 Q HN 0.292 nan 8.270 nan 0.000 0.516 235 L N 0.043 121.101 121.223 -0.274 0.000 2.375 235 L HA 0.145 4.483 4.340 -0.004 0.000 0.215 235 L C 0.808 177.570 176.870 -0.181 0.000 1.108 235 L CA 1.149 55.852 54.840 -0.229 0.000 0.830 235 L CB -0.734 41.235 42.059 -0.150 0.000 0.959 235 L HN 0.350 nan 8.230 nan 0.000 0.457 236 G N 0.130 108.808 108.800 -0.203 0.000 2.690 236 G HA2 -0.202 3.756 3.960 -0.004 0.000 0.686 236 G HA3 -0.202 3.756 3.960 -0.004 0.000 0.686 236 G C -0.080 174.749 174.900 -0.117 0.000 1.277 236 G CA -0.531 44.511 45.100 -0.097 0.000 0.799 236 G HN 0.028 nan 8.290 nan 0.000 0.613 237 T N 4.229 118.768 114.554 -0.025 0.000 2.933 237 T HA 0.384 4.732 4.350 -0.004 0.000 0.306 237 T C -0.805 173.895 174.700 -0.001 0.000 1.045 237 T CA 0.664 62.762 62.100 -0.003 0.000 1.143 237 T CB 0.632 69.535 68.868 0.060 0.000 1.003 237 T HN 0.705 nan 8.240 nan 0.000 0.540 238 P HA 0.200 nan 4.420 nan 0.000 0.274 238 P C 0.397 177.763 177.300 0.109 0.000 1.260 238 P CA -0.659 62.442 63.100 0.002 0.000 0.793 238 P CB 0.289 31.919 31.700 -0.118 0.000 1.048 239 C N -1.947 117.431 119.300 0.130 0.000 2.574 239 C HA 0.359 4.817 4.460 -0.004 0.000 0.335 239 C C -0.643 174.450 174.990 0.171 0.000 1.493 239 C CA -1.314 57.784 59.018 0.133 0.000 2.217 239 C CB -0.602 27.205 27.740 0.113 0.000 2.056 239 C HN 0.430 nan 8.230 nan 0.000 0.607 240 P HA -0.149 nan 4.420 nan 0.000 0.213 240 P C 1.277 178.642 177.300 0.108 0.000 1.170 240 P CA 1.954 65.114 63.100 0.100 0.000 0.898 240 P CB -0.120 31.620 31.700 0.067 0.000 0.787 241 E N -1.010 119.258 120.200 0.113 0.000 2.114 241 E HA -0.228 4.119 4.350 -0.004 0.000 0.199 241 E C 2.007 178.683 176.600 0.127 0.000 1.008 241 E CA 1.107 57.569 56.400 0.104 0.000 0.810 241 E CB -0.756 29.009 29.700 0.109 0.000 0.739 241 E HN 0.201 nan 8.360 nan 0.000 0.456 242 F N 1.225 121.204 119.950 0.048 0.000 2.075 242 F HA -0.182 4.342 4.527 -0.005 0.000 0.297 242 F C 2.187 178.011 175.800 0.041 0.000 1.113 242 F CA 1.594 59.625 58.000 0.052 0.000 1.218 242 F CB -0.136 38.910 39.000 0.075 0.000 0.984 242 F HN -0.083 nan 8.300 nan 0.000 0.472 243 M N -0.329 119.264 119.600 -0.011 0.000 2.296 243 M HA -0.139 4.338 4.480 -0.004 0.000 0.265 243 M C 1.851 178.072 176.300 -0.131 0.000 1.064 243 M CA 1.163 56.389 55.300 -0.123 0.000 1.109 243 M CB -0.548 32.083 32.600 0.053 0.000 1.396 243 M HN -0.024 nan 8.290 nan 0.000 0.430 244 K N 1.173 121.531 120.400 -0.070 0.000 2.589 244 K HA -0.121 4.196 4.320 -0.004 0.000 0.195 244 K C 1.243 177.786 176.600 -0.096 0.000 1.042 244 K CA 1.127 57.380 56.287 -0.056 0.000 0.940 244 K CB 0.037 32.527 32.500 -0.017 0.000 0.776 244 K HN 0.312 nan 8.250 nan 0.000 0.487 245 K N -0.724 119.568 120.400 -0.181 0.000 2.435 245 K HA 0.181 4.498 4.320 -0.004 0.000 0.199 245 K C -0.285 176.188 176.600 -0.212 0.000 1.153 245 K CA -0.134 56.039 56.287 -0.190 0.000 0.974 245 K CB 0.399 32.765 32.500 -0.223 0.000 0.997 245 K HN 0.019 nan 8.250 nan 0.000 0.547 246 L N 2.123 123.181 121.223 -0.274 0.000 2.367 246 L HA 0.255 4.593 4.340 -0.004 0.000 0.275 246 L C 0.245 177.041 176.870 -0.122 0.000 1.129 246 L CA -0.775 53.935 54.840 -0.217 0.000 0.839 246 L CB -0.041 41.869 42.059 -0.249 0.000 1.133 246 L HN -0.059 nan 8.230 nan 0.000 0.453 247 Q N 5.917 125.661 119.800 -0.093 0.000 2.308 247 Q HA 0.001 4.338 4.340 -0.004 0.000 0.313 247 Q C -1.660 174.314 176.000 -0.044 0.000 1.075 247 Q CA -0.442 55.325 55.803 -0.060 0.000 0.995 247 Q CB 0.656 29.364 28.738 -0.050 0.000 1.107 247 Q HN 0.403 nan 8.270 nan 0.000 0.380 248 P HA -0.314 nan 4.420 nan 0.000 0.222 248 P C 0.949 178.245 177.300 -0.006 0.000 1.155 248 P CA 2.200 65.289 63.100 -0.019 0.000 0.890 248 P CB -0.041 31.649 31.700 -0.016 0.000 0.790 249 T N -1.754 112.794 114.554 -0.010 0.000 2.857 249 T HA -0.053 4.295 4.350 -0.004 0.000 0.266 249 T C 1.685 176.394 174.700 0.015 0.000 1.048 249 T CA 1.119 63.218 62.100 -0.002 0.000 1.139 249 T CB -0.541 68.317 68.868 -0.016 0.000 0.874 249 T HN -0.177 nan 8.240 nan 0.000 0.455 250 V N 1.200 121.115 119.914 0.001 0.000 2.302 250 V HA 0.038 4.156 4.120 -0.004 0.000 0.243 250 V C 2.695 178.827 176.094 0.063 0.000 1.036 250 V CA 1.548 63.863 62.300 0.026 0.000 1.020 250 V CB -0.645 31.157 31.823 -0.035 0.000 0.657 250 V HN 0.356 nan 8.190 nan 0.000 0.453 251 R N 0.361 120.863 120.500 0.003 0.000 2.133 251 R HA -0.277 4.060 4.340 -0.004 0.000 0.247 251 R C 2.177 178.492 176.300 0.025 0.000 1.151 251 R CA 2.300 58.396 56.100 -0.006 0.000 0.971 251 R CB -0.380 29.903 30.300 -0.029 0.000 0.866 251 R HN 0.648 nan 8.270 nan 0.000 0.447 252 N N -0.376 118.352 118.700 0.046 0.000 2.039 252 N HA -0.254 4.483 4.740 -0.004 0.000 0.193 252 N C 1.745 177.302 175.510 0.079 0.000 1.044 252 N CA 1.736 54.819 53.050 0.054 0.000 0.847 252 N CB -0.490 38.030 38.487 0.055 0.000 1.030 252 N HN 0.264 nan 8.380 nan 0.000 0.422 253 Y N 0.646 120.947 120.300 0.002 0.000 2.102 253 Y HA -0.246 4.301 4.550 -0.004 0.000 0.280 253 Y C 1.908 177.836 175.900 0.046 0.000 1.178 253 Y CA 1.924 60.034 58.100 0.016 0.000 1.146 253 Y CB -0.656 37.800 38.460 -0.006 0.000 0.968 253 Y HN 0.012 nan 8.280 nan 0.000 0.504 254 V N 0.418 120.216 119.914 -0.194 0.000 2.379 254 V HA -0.224 3.894 4.120 -0.004 0.000 0.245 254 V C 2.203 178.259 176.094 -0.063 0.000 1.044 254 V CA 2.166 64.335 62.300 -0.218 0.000 1.036 254 V CB -0.622 31.179 31.823 -0.036 0.000 0.664 254 V HN 0.373 nan 8.190 nan 0.000 0.453 255 E N 0.529 120.719 120.200 -0.017 0.000 2.106 255 E HA -0.100 4.248 4.350 -0.004 0.000 0.192 255 E C 0.716 177.311 176.600 -0.007 0.000 0.984 255 E CA 0.791 57.198 56.400 0.012 0.000 0.806 255 E CB -0.128 29.584 29.700 0.019 0.000 0.750 255 E HN 0.698 nan 8.360 nan 0.000 0.458 256 N N 1.349 120.032 118.700 -0.027 0.000 2.807 256 N HA 0.210 4.947 4.740 -0.004 0.000 0.259 256 N C -0.664 174.812 175.510 -0.057 0.000 1.149 256 N CA -0.139 52.897 53.050 -0.024 0.000 1.042 256 N CB 0.537 39.024 38.487 0.001 0.000 1.367 256 N HN -0.107 nan 8.380 nan 0.000 0.516 257 R N 1.555 122.029 120.500 -0.043 0.000 2.566 257 R HA 0.339 4.676 4.340 -0.004 0.000 0.271 257 R C -2.879 173.410 176.300 -0.017 0.000 1.071 257 R CA -1.817 54.262 56.100 -0.036 0.000 0.915 257 R CB 1.214 31.491 30.300 -0.039 0.000 1.228 257 R HN 0.114 nan 8.270 nan 0.000 0.449 258 P HA -0.009 nan 4.420 nan 0.000 0.256 258 P C -0.989 176.220 177.300 -0.152 0.000 1.173 258 P CA 0.136 63.173 63.100 -0.105 0.000 0.768 258 P CB 0.380 32.012 31.700 -0.113 0.000 0.758 259 K N 2.910 123.206 120.400 -0.172 0.000 2.326 259 K HA 0.267 4.584 4.320 -0.004 0.000 0.275 259 K C -0.536 175.890 176.600 -0.289 0.000 1.018 259 K CA 0.446 56.657 56.287 -0.127 0.000 0.962 259 K CB 0.161 32.617 32.500 -0.074 0.000 0.953 259 K HN 0.349 nan 8.250 nan 0.000 0.475 260 Y N 0.296 120.556 120.300 -0.067 0.000 2.391 260 Y HA 0.341 4.888 4.550 -0.004 0.000 0.341 260 Y C 0.734 176.591 175.900 -0.072 0.000 0.965 260 Y CA -0.708 57.344 58.100 -0.080 0.000 1.067 260 Y CB 2.139 40.529 38.460 -0.117 0.000 1.199 260 Y HN 0.701 nan 8.280 nan 0.000 0.450 261 A N 2.845 125.716 122.820 0.084 0.000 1.897 261 A HA 0.357 4.675 4.320 -0.004 0.000 0.215 261 A C 1.238 178.836 177.584 0.023 0.000 1.181 261 A CA 1.111 53.169 52.037 0.035 0.000 0.620 261 A CB -1.050 17.957 19.000 0.012 0.000 0.821 261 A HN 1.518 nan 8.150 nan 0.000 0.443 262 G N -1.293 107.526 108.800 0.033 0.000 2.764 262 G HA2 -0.082 3.875 3.960 -0.004 0.000 0.686 262 G HA3 -0.082 3.875 3.960 -0.004 0.000 0.686 262 G C -0.449 174.393 174.900 -0.097 0.000 1.258 262 G CA -0.243 44.821 45.100 -0.060 0.000 0.846 262 G HN 0.838 nan 8.290 nan 0.000 0.596 263 L N 2.108 123.233 121.223 -0.164 0.000 2.367 263 L HA 0.440 4.777 4.340 -0.004 0.000 0.275 263 L C 1.674 178.404 176.870 -0.233 0.000 1.129 263 L CA -0.344 54.388 54.840 -0.181 0.000 0.839 263 L CB 0.590 42.518 42.059 -0.218 0.000 1.133 263 L HN 0.885 nan 8.230 nan 0.000 0.453 264 T N -1.379 113.097 114.554 -0.129 0.000 2.903 264 T HA 0.083 4.431 4.350 -0.004 0.000 0.314 264 T C 1.086 175.729 174.700 -0.095 0.000 1.078 264 T CA -0.222 61.844 62.100 -0.057 0.000 1.114 264 T CB 0.525 69.409 68.868 0.026 0.000 0.987 264 T HN 0.335 nan 8.240 nan 0.000 0.548 265 F N 2.232 122.162 119.950 -0.032 0.000 2.065 265 F HA 0.040 4.564 4.527 -0.005 0.000 0.298 265 F C -0.287 175.510 175.800 -0.004 0.000 1.112 265 F CA 1.385 59.373 58.000 -0.021 0.000 1.212 265 F CB -1.886 37.166 39.000 0.087 0.000 0.975 265 F HN 0.497 nan 8.300 nan 0.000 0.476 266 P HA -0.250 nan 4.420 nan 0.000 0.220 266 P C 1.397 178.725 177.300 0.047 0.000 1.155 266 P CA 1.890 65.074 63.100 0.139 0.000 0.880 266 P CB -0.068 31.691 31.700 0.098 0.000 0.790 267 K N -0.685 119.691 120.400 -0.039 0.000 2.001 267 K HA -0.048 4.269 4.320 -0.004 0.000 0.208 267 K C 2.209 178.693 176.600 -0.192 0.000 1.048 267 K CA 1.241 57.470 56.287 -0.098 0.000 0.932 267 K CB -1.334 31.099 32.500 -0.111 0.000 0.715 267 K HN 0.232 nan 8.250 nan 0.000 0.437 268 L N -0.116 120.879 121.223 -0.379 0.000 2.043 268 L HA -0.156 4.182 4.340 -0.004 0.000 0.212 268 L C 0.635 177.111 176.870 -0.656 0.000 1.075 268 L CA 1.150 55.582 54.840 -0.680 0.000 0.752 268 L CB -0.344 40.995 42.059 -1.201 0.000 0.891 268 L HN -0.013 nan 8.230 nan 0.000 0.432 269 F N -0.520 119.402 119.950 -0.048 0.000 2.366 269 F HA 0.425 4.949 4.527 -0.004 0.000 0.357 269 F C -2.124 173.669 175.800 -0.012 0.000 1.107 269 F CA -3.431 54.531 58.000 -0.063 0.000 1.208 269 F CB -0.430 38.568 39.000 -0.004 0.000 1.464 269 F HN -0.254 nan 8.300 nan 0.000 0.501 270 P HA -0.015 nan 4.420 nan 0.000 0.272 270 P C 0.858 178.237 177.300 0.132 0.000 1.248 270 P CA 0.074 63.223 63.100 0.082 0.000 0.799 270 P CB 1.076 32.794 31.700 0.029 0.000 0.997 271 D N -0.713 119.776 120.400 0.147 0.000 2.234 271 D HA -0.079 4.559 4.640 -0.004 0.000 0.205 271 D C 1.669 178.061 176.300 0.152 0.000 0.962 271 D CA 1.007 55.131 54.000 0.207 0.000 0.855 271 D CB -0.000 40.897 40.800 0.162 0.000 0.951 271 D HN 0.284 nan 8.370 nan 0.000 0.500 272 S N 1.265 117.014 115.700 0.081 0.000 2.381 272 S HA -0.211 4.256 4.470 -0.004 0.000 0.230 272 S C 2.194 176.810 174.600 0.027 0.000 1.052 272 S CA 0.958 59.187 58.200 0.049 0.000 1.068 272 S CB -0.519 62.696 63.200 0.024 0.000 0.918 272 S HN 0.317 nan 8.310 nan 0.000 0.448 273 L N -0.728 120.465 121.223 -0.049 0.000 2.217 273 L HA 0.100 4.438 4.340 -0.004 0.000 0.211 273 L C 0.137 176.895 176.870 -0.185 0.000 1.107 273 L CA 0.428 55.165 54.840 -0.171 0.000 0.783 273 L CB -0.289 41.560 42.059 -0.350 0.000 0.919 273 L HN 0.178 nan 8.230 nan 0.000 0.442 274 F N 0.771 120.771 119.950 0.083 0.000 2.394 274 F HA 0.312 4.836 4.527 -0.005 0.000 0.340 274 F C -1.701 174.157 175.800 0.097 0.000 1.105 274 F CA -3.430 54.634 58.000 0.108 0.000 1.124 274 F CB 0.047 39.143 39.000 0.159 0.000 1.145 274 F HN -0.226 nan 8.300 nan 0.000 0.505 275 P HA 0.238 nan 4.420 nan 0.000 0.264 275 P C -0.891 176.574 177.300 0.275 0.000 1.229 275 P CA 0.112 63.315 63.100 0.173 0.000 0.780 275 P CB 0.541 32.251 31.700 0.018 0.000 0.808 276 A N 3.539 126.487 122.820 0.212 0.000 3.277 276 A HA 0.334 4.652 4.320 -0.004 0.000 0.281 276 A C 0.366 178.023 177.584 0.122 0.000 1.179 276 A CA -0.506 51.641 52.037 0.184 0.000 0.879 276 A CB 0.127 19.236 19.000 0.181 0.000 1.374 276 A HN 0.456 nan 8.150 nan 0.000 0.590 277 D N -0.319 120.146 120.400 0.108 0.000 2.461 277 D HA 0.102 4.739 4.640 -0.004 0.000 0.266 277 D C 1.051 177.393 176.300 0.069 0.000 1.085 277 D CA 0.996 55.043 54.000 0.078 0.000 0.887 277 D CB -0.442 40.398 40.800 0.065 0.000 1.309 277 D HN 0.467 nan 8.370 nan 0.000 0.498 278 S N -0.285 115.465 115.700 0.084 0.000 2.645 278 S HA 0.265 4.732 4.470 -0.004 0.000 0.266 278 S C 1.057 175.711 174.600 0.090 0.000 1.258 278 S CA -0.391 57.858 58.200 0.081 0.000 0.990 278 S CB 2.261 65.515 63.200 0.089 0.000 0.967 278 S HN -0.066 nan 8.310 nan 0.000 0.556 279 E N -0.190 120.057 120.200 0.079 0.000 2.152 279 E HA -0.133 4.215 4.350 -0.004 0.000 0.192 279 E C 1.852 178.493 176.600 0.068 0.000 0.983 279 E CA 1.166 57.600 56.400 0.058 0.000 0.818 279 E CB -0.302 29.422 29.700 0.040 0.000 0.758 279 E HN 0.810 nan 8.360 nan 0.000 0.467 280 H N 0.178 119.257 119.070 0.015 0.000 2.387 280 H HA -0.086 4.467 4.556 -0.005 0.000 0.299 280 H C 1.322 176.672 175.328 0.037 0.000 1.099 280 H CA 1.643 57.700 56.048 0.016 0.000 1.315 280 H CB 0.274 30.050 29.762 0.023 0.000 1.380 280 H HN 0.131 nan 8.280 nan 0.000 0.513 281 N N 0.698 119.529 118.700 0.219 0.000 2.216 281 N HA -0.080 4.657 4.740 -0.004 0.000 0.183 281 N C 1.981 177.536 175.510 0.075 0.000 1.017 281 N CA 0.805 54.002 53.050 0.244 0.000 0.861 281 N CB -0.084 38.562 38.487 0.264 0.000 0.986 281 N HN 0.400 nan 8.380 nan 0.000 0.428 282 K N 0.491 120.908 120.400 0.028 0.000 2.001 282 K HA -0.043 4.274 4.320 -0.004 0.000 0.208 282 K C 1.932 178.458 176.600 -0.122 0.000 1.048 282 K CA 0.607 56.877 56.287 -0.028 0.000 0.932 282 K CB -0.337 32.166 32.500 0.004 0.000 0.715 282 K HN 0.028 nan 8.250 nan 0.000 0.437 283 L N 1.721 122.864 121.223 -0.133 0.000 1.990 283 L HA -0.262 4.075 4.340 -0.004 0.000 0.213 283 L C 1.903 178.612 176.870 -0.268 0.000 1.072 283 L CA 1.904 56.636 54.840 -0.180 0.000 0.755 283 L CB -0.290 41.661 42.059 -0.180 0.000 0.889 283 L HN -0.011 nan 8.230 nan 0.000 0.432 284 K N 0.281 120.468 120.400 -0.356 0.000 2.015 284 K HA -0.203 4.115 4.320 -0.004 0.000 0.216 284 K C 2.200 178.367 176.600 -0.722 0.000 1.052 284 K CA 1.790 57.792 56.287 -0.475 0.000 0.937 284 K CB -1.298 30.869 32.500 -0.555 0.000 0.719 284 K HN 0.544 nan 8.250 nan 0.000 0.446 285 A N 1.570 123.884 122.820 -0.842 0.000 1.915 285 A HA -0.291 4.026 4.320 -0.004 0.000 0.220 285 A C 2.418 179.514 177.584 -0.814 0.000 1.198 285 A CA 3.310 54.718 52.037 -1.048 0.000 0.647 285 A CB -1.037 17.582 19.000 -0.635 0.000 0.825 285 A HN 0.538 nan 8.150 nan 0.000 0.456 286 S N -0.475 114.958 115.700 -0.445 0.000 2.382 286 S HA -0.264 4.203 4.470 -0.004 0.000 0.228 286 S C 1.929 176.362 174.600 -0.277 0.000 1.027 286 S CA 1.641 59.679 58.200 -0.271 0.000 0.991 286 S CB -0.546 62.555 63.200 -0.165 0.000 0.823 286 S HN 0.731 nan 8.310 nan 0.000 0.469 287 Q N 0.841 120.440 119.800 -0.335 0.000 2.187 287 Q HA 0.270 4.608 4.340 -0.004 0.000 0.199 287 Q C 2.608 178.297 176.000 -0.518 0.000 0.957 287 Q CA 0.931 56.602 55.803 -0.221 0.000 0.857 287 Q CB -0.476 28.220 28.738 -0.070 0.000 0.929 287 Q HN 0.726 nan 8.270 nan 0.000 0.453 288 A N 1.782 123.998 122.820 -1.007 0.000 1.883 288 A HA -0.238 4.080 4.320 -0.004 0.000 0.217 288 A C 2.101 179.382 177.584 -0.505 0.000 1.186 288 A CA 1.641 53.026 52.037 -1.087 0.000 0.624 288 A CB -0.456 17.926 19.000 -1.030 0.000 0.822 288 A HN 0.198 nan 8.150 nan 0.000 0.444 289 R N -0.852 119.440 120.500 -0.347 0.000 2.090 289 R HA -0.125 4.212 4.340 -0.004 0.000 0.228 289 R C 1.952 178.163 176.300 -0.149 0.000 1.110 289 R CA 1.481 57.533 56.100 -0.081 0.000 0.973 289 R CB -0.331 30.034 30.300 0.109 0.000 0.869 289 R HN 0.686 nan 8.270 nan 0.000 0.440 290 D N 0.112 120.420 120.400 -0.153 0.000 2.092 290 D HA -0.221 4.416 4.640 -0.004 0.000 0.193 290 D C 1.843 178.032 176.300 -0.185 0.000 0.994 290 D CA 1.127 55.065 54.000 -0.105 0.000 0.828 290 D CB 0.017 40.839 40.800 0.036 0.000 0.963 290 D HN 0.110 nan 8.370 nan 0.000 0.450 291 L N 0.091 121.109 121.223 -0.341 0.000 2.046 291 L HA -0.039 4.299 4.340 -0.004 0.000 0.208 291 L C 2.124 178.791 176.870 -0.338 0.000 1.077 291 L CA 1.363 55.876 54.840 -0.546 0.000 0.747 291 L CB -0.504 41.014 42.059 -0.902 0.000 0.896 291 L HN 0.231 nan 8.230 nan 0.000 0.432 292 L N -0.721 120.322 121.223 -0.299 0.000 2.012 292 L HA -0.247 4.090 4.340 -0.004 0.000 0.210 292 L C 2.739 179.382 176.870 -0.378 0.000 1.073 292 L CA 1.669 56.380 54.840 -0.215 0.000 0.748 292 L CB -0.641 41.340 42.059 -0.129 0.000 0.891 292 L HN 0.560 nan 8.230 nan 0.000 0.431 293 S N -0.732 114.478 115.700 -0.816 0.000 2.440 293 S HA -0.246 4.221 4.470 -0.004 0.000 0.240 293 S C 1.806 175.959 174.600 -0.744 0.000 1.014 293 S CA 1.428 58.602 58.200 -1.710 0.000 0.980 293 S CB -0.246 62.282 63.200 -1.120 0.000 0.775 293 S HN 0.446 nan 8.310 nan 0.000 0.499 294 K N -0.313 119.875 120.400 -0.354 0.000 2.335 294 K HA 0.363 4.681 4.320 -0.004 0.000 0.195 294 K C 2.128 178.706 176.600 -0.038 0.000 1.058 294 K CA 0.445 56.652 56.287 -0.133 0.000 0.988 294 K CB -0.034 32.420 32.500 -0.078 0.000 0.880 294 K HN 0.369 nan 8.250 nan 0.000 0.513 295 M N 0.690 120.252 119.600 -0.064 0.000 2.160 295 M HA -0.010 4.467 4.480 -0.004 0.000 0.264 295 M C 0.665 176.986 176.300 0.034 0.000 1.073 295 M CA 1.134 56.436 55.300 0.003 0.000 1.142 295 M CB -0.186 32.390 32.600 -0.041 0.000 1.358 295 M HN -0.011 nan 8.290 nan 0.000 0.422 296 L N 2.294 123.516 121.223 -0.002 0.000 2.388 296 L HA 0.076 4.414 4.340 -0.004 0.000 0.252 296 L C -0.952 176.078 176.870 0.267 0.000 1.357 296 L CA -0.358 54.480 54.840 -0.005 0.000 1.214 296 L CB -0.762 41.417 42.059 0.200 0.000 1.392 296 L HN -0.021 nan 8.230 nan 0.000 0.432 297 V N 2.254 122.382 119.914 0.356 0.000 2.483 297 V HA 0.242 4.359 4.120 -0.004 0.000 0.297 297 V C 1.098 177.454 176.094 0.437 0.000 1.027 297 V CA -0.561 61.945 62.300 0.343 0.000 0.855 297 V CB 2.054 34.002 31.823 0.208 0.000 0.995 297 V HN 0.419 nan 8.190 nan 0.000 0.424 298 I N 1.062 121.782 120.570 0.251 0.000 2.142 298 I HA -0.087 4.080 4.170 -0.004 0.000 0.240 298 I C 1.148 177.149 176.117 -0.193 0.000 1.078 298 I CA 1.290 62.554 61.300 -0.061 0.000 1.343 298 I CB 0.084 37.918 38.000 -0.276 0.000 1.046 298 I HN 0.664 nan 8.210 nan 0.000 0.405 299 D N 1.858 122.133 120.400 -0.208 0.000 2.382 299 D HA 0.010 4.647 4.640 -0.004 0.000 0.259 299 D C -1.409 174.981 176.300 0.150 0.000 1.224 299 D CA -1.835 52.172 54.000 0.013 0.000 0.894 299 D CB 1.147 42.000 40.800 0.088 0.000 1.127 299 D HN 0.074 nan 8.370 nan 0.000 0.487 300 P HA -0.130 nan 4.420 nan 0.000 0.219 300 P C 1.109 178.507 177.300 0.163 0.000 1.150 300 P CA 0.803 64.016 63.100 0.188 0.000 0.814 300 P CB 0.168 31.982 31.700 0.190 0.000 0.787 301 A N 1.031 123.951 122.820 0.166 0.000 1.940 301 A HA -0.227 4.091 4.320 -0.004 0.000 0.221 301 A C 2.019 179.674 177.584 0.118 0.000 1.190 301 A CA 2.266 54.384 52.037 0.135 0.000 0.647 301 A CB -1.223 17.864 19.000 0.145 0.000 0.821 301 A HN 0.260 nan 8.150 nan 0.000 0.457 302 K N -1.610 118.865 120.400 0.124 0.000 2.414 302 K HA 0.175 4.493 4.320 -0.004 0.000 0.204 302 K C 0.547 177.212 176.600 0.108 0.000 1.026 302 K CA -0.267 56.083 56.287 0.105 0.000 1.108 302 K CB 0.484 33.042 32.500 0.096 0.000 0.855 302 K HN 0.387 nan 8.250 nan 0.000 0.517 303 R N 1.500 122.076 120.500 0.128 0.000 2.540 303 R HA 0.321 4.658 4.340 -0.004 0.000 0.287 303 R C -0.527 175.847 176.300 0.123 0.000 0.980 303 R CA -0.573 55.610 56.100 0.139 0.000 0.966 303 R CB 0.878 31.294 30.300 0.193 0.000 1.106 303 R HN 0.087 nan 8.270 nan 0.000 0.480 304 I N 3.151 123.785 120.570 0.108 0.000 2.648 304 I HA -0.050 4.118 4.170 -0.004 0.000 0.284 304 I C 0.455 176.639 176.117 0.113 0.000 1.153 304 I CA 0.405 61.763 61.300 0.097 0.000 1.426 304 I CB 0.856 38.901 38.000 0.075 0.000 1.381 304 I HN 0.822 nan 8.210 nan 0.000 0.571 305 S N 5.511 121.276 115.700 0.108 0.000 2.606 305 S HA 0.105 4.573 4.470 -0.004 0.000 0.257 305 S C 1.114 175.782 174.600 0.115 0.000 1.327 305 S CA -0.482 57.789 58.200 0.118 0.000 0.984 305 S CB 1.424 64.689 63.200 0.107 0.000 0.941 305 S HN 0.541 nan 8.310 nan 0.000 0.576 306 V N 1.183 121.168 119.914 0.118 0.000 2.427 306 V HA -0.118 4.000 4.120 -0.004 0.000 0.248 306 V C 2.229 178.378 176.094 0.091 0.000 1.051 306 V CA 2.026 64.374 62.300 0.081 0.000 1.048 306 V CB -0.977 30.858 31.823 0.020 0.000 0.666 306 V HN 0.847 nan 8.190 nan 0.000 0.456 307 D N 0.070 120.533 120.400 0.105 0.000 2.144 307 D HA -0.150 4.487 4.640 -0.004 0.000 0.200 307 D C 1.739 178.114 176.300 0.124 0.000 0.978 307 D CA 1.361 55.435 54.000 0.123 0.000 0.833 307 D CB -0.126 40.742 40.800 0.114 0.000 0.961 307 D HN 0.425 nan 8.370 nan 0.000 0.470 308 D N 1.311 121.776 120.400 0.108 0.000 2.097 308 D HA -0.087 4.550 4.640 -0.004 0.000 0.197 308 D C 2.185 178.569 176.300 0.141 0.000 0.984 308 D CA 0.957 55.020 54.000 0.105 0.000 0.826 308 D CB -0.355 40.500 40.800 0.092 0.000 0.973 308 D HN 0.067 nan 8.370 nan 0.000 0.460 309 A N 0.859 123.761 122.820 0.137 0.000 1.971 309 A HA -0.196 4.121 4.320 -0.004 0.000 0.222 309 A C 2.293 180.001 177.584 0.207 0.000 1.182 309 A CA 1.246 53.372 52.037 0.148 0.000 0.649 309 A CB -0.870 18.190 19.000 0.100 0.000 0.818 309 A HN 0.276 nan 8.150 nan 0.000 0.458 310 L N -0.919 120.432 121.223 0.213 0.000 2.554 310 L HA -0.053 4.284 4.340 -0.004 0.000 0.226 310 L C 2.130 179.162 176.870 0.269 0.000 1.137 310 L CA 0.371 55.393 54.840 0.303 0.000 0.863 310 L CB -0.123 42.148 42.059 0.353 0.000 0.985 310 L HN 0.405 nan 8.230 nan 0.000 0.451 311 Q N -1.521 118.377 119.800 0.164 0.000 2.384 311 Q HA 0.026 4.364 4.340 -0.004 0.000 0.207 311 Q C 0.306 176.353 176.000 0.078 0.000 0.904 311 Q CA 0.053 55.892 55.803 0.061 0.000 0.933 311 Q CB -0.044 28.695 28.738 0.001 0.000 1.077 311 Q HN 0.449 nan 8.270 nan 0.000 0.522 312 H N 2.914 122.026 119.070 0.069 0.000 3.094 312 H HA -0.042 4.511 4.556 -0.004 0.000 0.320 312 H C -1.462 173.907 175.328 0.069 0.000 1.000 312 H CA -0.694 55.393 56.048 0.065 0.000 1.413 312 H CB 1.008 30.824 29.762 0.091 0.000 1.405 312 H HN -0.139 nan 8.280 nan 0.000 0.586 313 P HA -0.269 nan 4.420 nan 0.000 0.218 313 P C 0.737 178.093 177.300 0.093 0.000 1.150 313 P CA 1.489 64.512 63.100 -0.128 0.000 0.841 313 P CB -0.071 31.476 31.700 -0.255 0.000 0.784 314 Y N -0.529 119.891 120.300 0.201 0.000 2.206 314 Y HA -0.073 4.474 4.550 -0.005 0.000 0.292 314 Y C 2.119 178.117 175.900 0.164 0.000 1.123 314 Y CA 1.163 59.362 58.100 0.164 0.000 1.142 314 Y CB -0.549 38.041 38.460 0.217 0.000 1.006 314 Y HN -0.206 nan 8.280 nan 0.000 0.518 315 I N 1.113 121.864 120.570 0.302 0.000 2.400 315 I HA -0.229 3.938 4.170 -0.004 0.000 0.248 315 I C 1.787 178.020 176.117 0.193 0.000 1.109 315 I CA 1.356 62.810 61.300 0.257 0.000 1.425 315 I CB -1.418 36.781 38.000 0.332 0.000 1.094 315 I HN 0.423 nan 8.210 nan 0.000 0.425 316 N N 2.398 121.180 118.700 0.136 0.000 2.609 316 N HA -0.102 4.635 4.740 -0.004 0.000 0.190 316 N C 1.510 176.996 175.510 -0.040 0.000 1.157 316 N CA 0.975 54.082 53.050 0.096 0.000 0.918 316 N CB -0.583 37.932 38.487 0.048 0.000 0.978 316 N HN 0.374 nan 8.380 nan 0.000 0.448 317 V N -3.385 116.402 119.914 -0.212 0.000 3.078 317 V HA -0.013 4.104 4.120 -0.004 0.000 0.265 317 V C 0.733 176.490 176.094 -0.563 0.000 1.122 317 V CA 0.620 62.651 62.300 -0.449 0.000 1.141 317 V CB -1.099 30.337 31.823 -0.645 0.000 0.735 317 V HN 0.349 nan 8.190 nan 0.000 0.498 318 W N -2.003 119.160 121.300 -0.228 0.000 2.870 318 W HA 0.447 5.104 4.660 -0.004 0.000 0.358 318 W C 0.715 176.969 176.519 -0.443 0.000 1.043 318 W CA -1.207 55.903 57.345 -0.392 0.000 1.692 318 W CB -0.469 28.588 29.460 -0.670 0.000 1.100 318 W HN 0.144 nan 8.180 nan 0.000 0.557 319 Y N 3.641 123.860 120.300 -0.134 0.000 2.895 319 Y HA 0.012 4.559 4.550 -0.004 0.000 0.334 319 Y C 0.116 176.084 175.900 0.113 0.000 1.261 319 Y CA 0.928 59.053 58.100 0.042 0.000 1.560 319 Y CB 0.329 38.837 38.460 0.079 0.000 1.253 319 Y HN -0.147 nan 8.280 nan 0.000 0.582 320 D N 7.842 128.055 120.400 -0.312 0.000 2.736 320 D HA 0.259 4.896 4.640 -0.004 0.000 0.243 320 D C -2.316 173.781 176.300 -0.337 0.000 1.304 320 D CA -2.110 51.793 54.000 -0.162 0.000 0.934 320 D CB 2.272 43.101 40.800 0.047 0.000 1.382 320 D HN 0.225 nan 8.370 nan 0.000 0.571 321 P HA -0.060 nan 4.420 nan 0.000 0.216 321 P C 1.056 178.329 177.300 -0.044 0.000 1.153 321 P CA 1.341 64.396 63.100 -0.076 0.000 0.848 321 P CB 0.323 32.071 31.700 0.078 0.000 0.787 322 A N 0.145 122.952 122.820 -0.021 0.000 1.877 322 A HA -0.238 4.079 4.320 -0.004 0.000 0.216 322 A C 2.180 179.746 177.584 -0.029 0.000 1.186 322 A CA 1.745 53.775 52.037 -0.011 0.000 0.620 322 A CB -1.278 17.719 19.000 -0.005 0.000 0.822 322 A HN 0.169 nan 8.150 nan 0.000 0.443 323 E N -0.535 119.644 120.200 -0.035 0.000 2.051 323 E HA -0.116 4.232 4.350 -0.004 0.000 0.192 323 E C 2.061 178.664 176.600 0.006 0.000 0.991 323 E CA 1.399 57.783 56.400 -0.026 0.000 0.799 323 E CB -0.245 29.478 29.700 0.037 0.000 0.748 323 E HN 0.417 nan 8.360 nan 0.000 0.449 324 V N 1.170 121.035 119.914 -0.082 0.000 2.256 324 V HA -0.149 3.969 4.120 -0.004 0.000 0.240 324 V C 1.277 177.370 176.094 -0.001 0.000 1.036 324 V CA 1.353 63.603 62.300 -0.083 0.000 1.008 324 V CB -0.192 31.530 31.823 -0.169 0.000 0.648 324 V HN 0.154 nan 8.190 nan 0.000 0.453 325 E N 0.835 121.046 120.200 0.017 0.000 2.392 325 E HA 0.378 4.725 4.350 -0.004 0.000 0.307 325 E C -0.016 176.637 176.600 0.088 0.000 1.505 325 E CA -0.276 56.170 56.400 0.075 0.000 1.716 325 E CB 0.188 29.944 29.700 0.093 0.000 1.450 325 E HN 0.535 nan 8.360 nan 0.000 0.484 326 A N 2.334 125.214 122.820 0.100 0.000 2.401 326 A HA 0.322 4.639 4.320 -0.004 0.000 0.259 326 A C -2.172 175.560 177.584 0.247 0.000 1.103 326 A CA -1.367 50.742 52.037 0.122 0.000 0.789 326 A CB 0.045 19.053 19.000 0.013 0.000 1.035 326 A HN 0.123 nan 8.150 nan 0.000 0.491 327 P HA 0.020 nan 4.420 nan 0.000 0.260 327 P C -2.380 175.037 177.300 0.195 0.000 1.147 327 P CA 0.059 63.253 63.100 0.157 0.000 0.758 327 P CB -0.390 31.380 31.700 0.116 0.000 0.744 328 P HA 0.141 nan 4.420 nan 0.000 0.268 328 P C -1.986 175.279 177.300 -0.059 0.000 1.204 328 P CA -0.721 62.350 63.100 -0.049 0.000 0.768 328 P CB -0.538 31.146 31.700 -0.026 0.000 0.842 335 Q N -0.307 119.502 119.800 0.016 0.000 2.575 335 Q HA 0.764 5.101 4.340 -0.004 0.000 0.290 335 Q C -0.549 175.490 176.000 0.064 0.000 0.963 335 Q CA -0.261 55.573 55.803 0.053 0.000 0.783 335 Q CB 0.795 29.592 28.738 0.097 0.000 1.467 335 Q HN 1.771 nan 8.270 nan 0.000 0.402 336 L N -0.908 120.361 121.223 0.077 0.000 2.426 336 L HA 0.694 5.032 4.340 -0.004 0.000 0.271 336 L C -0.548 176.397 176.870 0.125 0.000 1.169 336 L CA 0.629 55.515 54.840 0.077 0.000 0.836 336 L CB 1.055 43.150 42.059 0.060 0.000 1.112 336 L HN 0.703 nan 8.230 nan 0.000 0.465 337 D N 0.577 121.047 120.400 0.115 0.000 2.556 337 D HA 0.078 4.715 4.640 -0.004 0.000 0.237 337 D C -0.576 175.816 176.300 0.154 0.000 1.296 337 D CA 0.178 54.276 54.000 0.164 0.000 0.807 337 D CB 0.358 41.235 40.800 0.129 0.000 1.084 337 D HN 0.813 nan 8.370 nan 0.000 0.510 338 E N 2.256 122.524 120.200 0.113 0.000 2.070 338 E HA 0.383 4.731 4.350 -0.004 0.000 0.261 338 E C 0.107 176.759 176.600 0.087 0.000 0.926 338 E CA -0.604 55.855 56.400 0.098 0.000 0.760 338 E CB 1.122 30.862 29.700 0.066 0.000 1.133 338 E HN 0.130 nan 8.360 nan 0.000 0.420 339 R N 0.969 121.546 120.500 0.128 0.000 2.799 339 R HA 0.616 4.953 4.340 -0.004 0.000 0.270 339 R C -1.199 175.136 176.300 0.059 0.000 1.010 339 R CA -1.028 55.110 56.100 0.063 0.000 0.916 339 R CB 1.720 32.067 30.300 0.078 0.000 1.228 339 R HN 0.211 nan 8.270 nan 0.000 0.469 340 E N 1.022 121.098 120.200 -0.207 0.000 2.256 340 E HA 0.479 4.826 4.350 -0.004 0.000 0.268 340 E C -1.529 174.619 176.600 -0.754 0.000 0.877 340 E CA -0.544 55.714 56.400 -0.237 0.000 0.757 340 E CB 1.199 30.827 29.700 -0.120 0.000 1.183 340 E HN 0.678 nan 8.360 nan 0.000 0.418 341 H N 0.678 119.544 119.070 -0.341 0.000 2.960 341 H HA 0.442 4.995 4.556 -0.005 0.000 0.323 341 H C -0.426 174.742 175.328 -0.267 0.000 1.326 341 H CA -0.471 55.245 56.048 -0.553 0.000 1.124 341 H CB 1.443 30.472 29.762 -1.221 0.000 1.853 341 H HN 0.638 nan 8.280 nan 0.000 0.536 342 T N -1.929 112.597 114.554 -0.046 0.000 2.923 342 T HA 0.402 4.749 4.350 -0.004 0.000 0.281 342 T C 1.768 176.587 174.700 0.198 0.000 0.995 342 T CA -0.802 61.361 62.100 0.106 0.000 0.985 342 T CB 0.809 69.705 68.868 0.047 0.000 1.114 342 T HN 0.478 nan 8.240 nan 0.000 0.548 343 I N 1.235 121.942 120.570 0.228 0.000 2.087 343 I HA -0.259 3.909 4.170 -0.004 0.000 0.240 343 I C 2.757 178.932 176.117 0.095 0.000 1.054 343 I CA 2.326 63.765 61.300 0.232 0.000 1.311 343 I CB -0.630 37.465 38.000 0.158 0.000 1.024 343 I HN 0.884 nan 8.210 nan 0.000 0.402 344 E N 1.022 121.223 120.200 0.000 0.000 2.409 344 E HA -0.195 4.152 4.350 -0.004 0.000 0.198 344 E C 1.549 178.102 176.600 -0.078 0.000 1.024 344 E CA 0.953 57.306 56.400 -0.078 0.000 0.861 344 E CB -0.254 29.402 29.700 -0.073 0.000 0.788 344 E HN 0.622 nan 8.360 nan 0.000 0.521 345 E N 0.160 120.316 120.200 -0.074 0.000 2.216 345 E HA -0.023 4.324 4.350 -0.004 0.000 0.192 345 E C 1.429 177.893 176.600 -0.227 0.000 0.973 345 E CA 0.349 56.640 56.400 -0.182 0.000 0.851 345 E CB -0.100 29.462 29.700 -0.231 0.000 0.804 345 E HN 0.362 nan 8.360 nan 0.000 0.477 346 W N 2.095 123.346 121.300 -0.082 0.000 2.409 346 W HA -0.070 4.591 4.660 0.001 0.000 0.299 346 W C 2.466 179.013 176.519 0.046 0.000 1.203 346 W CA 0.676 57.993 57.345 -0.047 0.000 1.298 346 W CB 0.182 29.679 29.460 0.063 0.000 1.127 346 W HN -0.043 nan 8.180 nan 0.000 0.528 347 K N 0.978 121.519 120.400 0.236 0.000 2.103 347 K HA -0.290 4.027 4.320 -0.004 0.000 0.207 347 K C 1.849 178.556 176.600 0.178 0.000 1.048 347 K CA 2.029 58.362 56.287 0.076 0.000 0.930 347 K CB -0.163 31.956 32.500 -0.635 0.000 0.716 347 K HN -0.019 nan 8.250 nan 0.000 0.444 348 E N 0.662 120.891 120.200 0.048 0.000 2.077 348 E HA -0.136 4.211 4.350 -0.004 0.000 0.193 348 E C 1.772 178.408 176.600 0.061 0.000 0.989 348 E CA 1.308 57.722 56.400 0.023 0.000 0.800 348 E CB -0.075 29.585 29.700 -0.067 0.000 0.746 348 E HN 0.404 nan 8.360 nan 0.000 0.452 349 L N -0.190 121.055 121.223 0.038 0.000 2.307 349 L HA 0.104 4.441 4.340 -0.004 0.000 0.211 349 L C 2.208 179.226 176.870 0.246 0.000 1.099 349 L CA 0.248 55.102 54.840 0.023 0.000 0.816 349 L CB -0.083 41.804 42.059 -0.288 0.000 0.952 349 L HN 0.200 nan 8.230 nan 0.000 0.455 350 I N -1.467 119.310 120.570 0.346 0.000 2.233 350 I HA -0.300 3.867 4.170 -0.004 0.000 0.243 350 I C 2.449 178.701 176.117 0.226 0.000 1.093 350 I CA 1.260 62.807 61.300 0.412 0.000 1.380 350 I CB -0.287 38.048 38.000 0.558 0.000 1.067 350 I HN 0.161 nan 8.210 nan 0.000 0.413 351 Y N 2.107 122.370 120.300 -0.061 0.000 2.224 351 Y HA -0.248 4.296 4.550 -0.010 0.000 0.289 351 Y C 2.490 178.269 175.900 -0.201 0.000 1.146 351 Y CA 1.643 59.467 58.100 -0.461 0.000 1.182 351 Y CB -0.182 37.898 38.460 -0.632 0.000 0.983 351 Y HN -0.016 nan 8.280 nan 0.000 0.524 352 K N -0.465 119.921 120.400 -0.023 0.000 2.057 352 K HA -0.219 4.098 4.320 -0.004 0.000 0.207 352 K C 1.980 178.543 176.600 -0.062 0.000 1.049 352 K CA 1.588 57.841 56.287 -0.057 0.000 0.931 352 K CB -0.133 32.378 32.500 0.019 0.000 0.714 352 K HN 0.125 nan 8.250 nan 0.000 0.440 353 E N 0.481 120.694 120.200 0.021 0.000 2.208 353 E HA -0.093 4.254 4.350 -0.004 0.000 0.193 353 E C 1.609 178.181 176.600 -0.047 0.000 0.988 353 E CA 0.559 56.970 56.400 0.018 0.000 0.828 353 E CB 0.134 29.887 29.700 0.088 0.000 0.763 353 E HN 0.003 nan 8.360 nan 0.000 0.478 354 V N -0.022 119.827 119.914 -0.108 0.000 2.239 354 V HA -0.229 3.889 4.120 -0.004 0.000 0.242 354 V C 2.156 178.150 176.094 -0.167 0.000 1.038 354 V CA 1.761 63.982 62.300 -0.132 0.000 1.002 354 V CB -0.446 31.267 31.823 -0.182 0.000 0.641 354 V HN 0.270 nan 8.190 nan 0.000 0.449 355 M N 0.230 119.638 119.600 -0.320 0.000 2.144 355 M HA -0.042 4.435 4.480 -0.004 0.000 0.260 355 M C 1.062 177.281 176.300 -0.135 0.000 1.067 355 M CA 1.295 56.439 55.300 -0.259 0.000 1.095 355 M CB -1.386 30.985 32.600 -0.382 0.000 1.365 355 M HN 0.771 nan 8.290 nan 0.000 0.406 356 N N 0.000 118.631 118.700 -0.115 0.000 1.763 356 N HA 0.000 4.737 4.740 -0.004 0.000 0.220 356 N CA 0.000 53.013 53.050 -0.061 0.000 0.885 356 N CB 0.000 38.462 38.487 -0.041 0.000 1.341 356 N HN 0.000 nan 8.380 nan 0.000 0.667