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 3k35_1_E DATA FIRST_RESID 13 DATA SEQUENCE KGKCGLPEIF DPPEELERKV WELARLVWQS SSVVFHTGAG ISTASGIPDF DATA SEQUENCE RGPHGVWTME ERGLAPKFDT TFESARPTQT HMALVQLERV GLLRFLVSQN DATA SEQUENCE VDGLHVRSGF PRDKLAELHG NMFVEECAKC KTQYVRDTVV GTMGLKATGR DATA SEQUENCE LCTVXXXXXX XACRGELRDT ILDWEDSLPD RDLALADEAS RNADLSITLG DATA SEQUENCE TSLQIRPSGN LPLATKRRGG RLVIVNLQPT KHDRHADLRI HGYVDEVMTR DATA SEQUENCE LMKHLGLEIP AWDGPRVLER ALPPLPRPPT PKL 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 13 K HA 0.000 nan 4.320 nan 0.000 0.191 13 K C 0.000 176.593 176.600 -0.011 0.000 0.988 13 K CA 0.000 56.124 56.287 -0.272 0.000 0.838 13 K CB 0.000 32.130 32.500 -0.617 0.000 1.064 14 G N 2.581 111.371 108.800 -0.016 0.000 2.601 14 G HA2 -0.324 3.624 3.960 -0.019 0.000 0.252 14 G HA3 -0.324 3.624 3.960 -0.019 0.000 0.252 14 G C -0.847 174.083 174.900 0.049 0.000 1.294 14 G CA -0.183 44.936 45.100 0.032 0.000 0.912 14 G HN 0.097 nan 8.290 nan 0.000 0.574 15 K N -0.160 120.275 120.400 0.059 0.000 2.262 15 K HA 0.511 4.819 4.320 -0.019 0.000 0.282 15 K C -0.333 176.322 176.600 0.093 0.000 1.066 15 K CA -0.354 55.967 56.287 0.057 0.000 0.901 15 K CB 0.861 33.381 32.500 0.033 0.000 1.089 15 K HN 0.574 nan 8.250 nan 0.000 0.476 16 C N 1.483 120.845 119.300 0.103 0.000 2.411 16 C HA 0.575 5.024 4.460 -0.019 0.000 0.330 16 C C 1.233 176.283 174.990 0.101 0.000 1.224 16 C CA -0.315 58.786 59.018 0.139 0.000 1.770 16 C CB 0.646 28.498 27.740 0.187 0.000 2.297 16 C HN 1.099 nan 8.230 nan 0.000 0.507 17 G N 2.737 111.595 108.800 0.098 0.000 2.176 17 G HA2 -0.206 3.742 3.960 -0.019 0.000 0.252 17 G HA3 -0.206 3.742 3.960 -0.019 0.000 0.252 17 G C -0.061 174.871 174.900 0.053 0.000 1.024 17 G CA -0.095 45.051 45.100 0.078 0.000 0.755 17 G HN 0.739 nan 8.290 nan 0.000 0.507 18 L N 0.119 121.367 121.223 0.042 0.000 2.461 18 L HA 0.291 4.619 4.340 -0.019 0.000 0.272 18 L C -1.339 175.537 176.870 0.010 0.000 1.197 18 L CA -1.764 53.090 54.840 0.023 0.000 0.836 18 L CB 0.110 42.179 42.059 0.017 0.000 1.105 18 L HN -0.034 nan 8.230 nan 0.000 0.477 19 P HA 0.080 nan 4.420 nan 0.000 0.269 19 P C -0.908 176.363 177.300 -0.049 0.000 1.215 19 P CA -0.220 62.878 63.100 -0.004 0.000 0.780 19 P CB 0.497 32.199 31.700 0.002 0.000 0.898 20 E N 1.206 121.361 120.200 -0.076 0.000 2.313 20 E HA 0.427 4.765 4.350 -0.019 0.000 0.272 20 E C -0.243 176.154 176.600 -0.337 0.000 1.038 20 E CA -0.462 55.788 56.400 -0.250 0.000 0.863 20 E CB 0.760 30.238 29.700 -0.371 0.000 1.060 20 E HN 0.337 nan 8.360 nan 0.000 0.402 21 I N 2.070 122.332 120.570 -0.514 0.000 2.569 21 I HA 0.380 4.539 4.170 -0.019 0.000 0.296 21 I C -0.943 174.769 176.117 -0.675 0.000 1.028 21 I CA -0.774 60.218 61.300 -0.514 0.000 1.082 21 I CB 1.074 38.612 38.000 -0.769 0.000 1.264 21 I HN 0.355 nan 8.210 nan 0.000 0.429 22 F N 2.375 122.267 119.950 -0.097 0.000 2.529 22 F HA 0.364 4.909 4.527 0.029 0.000 0.320 22 F C -0.031 175.774 175.800 0.008 0.000 1.118 22 F CA -0.962 57.029 58.000 -0.014 0.000 0.915 22 F CB 1.268 40.265 39.000 -0.005 0.000 1.161 22 F HN 0.310 nan 8.300 nan 0.000 0.445 23 D N 4.425 124.948 120.400 0.205 0.000 2.390 23 D HA 0.198 4.826 4.640 -0.019 0.000 0.249 23 D C -2.163 174.233 176.300 0.160 0.000 1.144 23 D CA -0.831 53.263 54.000 0.156 0.000 0.880 23 D CB 0.968 41.851 40.800 0.139 0.000 1.182 23 D HN 0.154 nan 8.370 nan 0.000 0.451 24 P HA 0.133 nan 4.420 nan 0.000 0.272 24 P C -1.977 175.375 177.300 0.086 0.000 1.240 24 P CA -1.145 62.008 63.100 0.089 0.000 0.791 24 P CB 0.027 31.763 31.700 0.061 0.000 0.978 25 P HA -0.229 nan 4.420 nan 0.000 0.215 25 P C 1.607 178.950 177.300 0.072 0.000 1.163 25 P CA 1.458 64.601 63.100 0.071 0.000 0.894 25 P CB -0.091 31.640 31.700 0.051 0.000 0.791 26 E N -0.665 119.570 120.200 0.059 0.000 2.107 26 E HA -0.164 4.174 4.350 -0.019 0.000 0.191 26 E C 1.971 178.610 176.600 0.065 0.000 0.982 26 E CA 1.082 57.516 56.400 0.055 0.000 0.809 26 E CB -0.783 28.941 29.700 0.039 0.000 0.756 26 E HN 0.495 nan 8.360 nan 0.000 0.459 27 E N -0.264 119.976 120.200 0.067 0.000 2.152 27 E HA -0.108 4.230 4.350 -0.019 0.000 0.192 27 E C 2.189 178.843 176.600 0.091 0.000 0.983 27 E CA 0.958 57.402 56.400 0.073 0.000 0.818 27 E CB -0.146 29.594 29.700 0.067 0.000 0.758 27 E HN 0.200 nan 8.360 nan 0.000 0.467 28 L N 1.471 122.755 121.223 0.101 0.000 2.056 28 L HA -0.163 4.166 4.340 -0.019 0.000 0.207 28 L C 2.204 179.153 176.870 0.132 0.000 1.078 28 L CA 1.783 56.693 54.840 0.116 0.000 0.749 28 L CB -0.145 41.989 42.059 0.125 0.000 0.901 28 L HN -0.061 nan 8.230 nan 0.000 0.433 29 E N -0.735 119.546 120.200 0.135 0.000 2.106 29 E HA -0.199 4.139 4.350 -0.019 0.000 0.192 29 E C 2.517 179.228 176.600 0.185 0.000 0.984 29 E CA 1.155 57.662 56.400 0.178 0.000 0.806 29 E CB -0.113 29.683 29.700 0.160 0.000 0.750 29 E HN 0.254 nan 8.360 nan 0.000 0.458 30 R N 0.350 120.933 120.500 0.137 0.000 2.105 30 R HA -0.065 4.264 4.340 -0.019 0.000 0.239 30 R C 2.069 178.476 176.300 0.178 0.000 1.135 30 R CA 2.036 58.223 56.100 0.145 0.000 0.967 30 R CB -0.537 29.821 30.300 0.098 0.000 0.861 30 R HN 0.293 nan 8.270 nan 0.000 0.442 31 K N -0.448 120.034 120.400 0.137 0.000 2.116 31 K HA 0.064 4.372 4.320 -0.019 0.000 0.203 31 K C 2.145 178.805 176.600 0.100 0.000 1.052 31 K CA 1.374 57.724 56.287 0.106 0.000 0.952 31 K CB -0.104 32.446 32.500 0.083 0.000 0.729 31 K HN 0.165 nan 8.250 nan 0.000 0.446 32 V N 0.912 120.908 119.914 0.138 0.000 2.427 32 V HA -0.227 3.882 4.120 -0.019 0.000 0.248 32 V C 1.913 178.070 176.094 0.105 0.000 1.051 32 V CA 1.275 63.661 62.300 0.142 0.000 1.048 32 V CB -0.557 31.400 31.823 0.223 0.000 0.666 32 V HN 0.540 nan 8.190 nan 0.000 0.456 33 W N 1.441 122.689 121.300 -0.086 0.000 2.335 33 W HA -0.270 4.377 4.660 -0.021 0.000 0.311 33 W C 2.426 178.906 176.519 -0.065 0.000 1.213 33 W CA 2.363 59.590 57.345 -0.197 0.000 1.274 33 W CB -0.009 29.346 29.460 -0.176 0.000 1.148 33 W HN 0.370 nan 8.180 nan 0.000 0.498 34 E N 0.918 121.127 120.200 0.015 0.000 2.110 34 E HA -0.238 4.100 4.350 -0.019 0.000 0.193 34 E C 2.097 178.611 176.600 -0.142 0.000 0.988 34 E CA 1.523 57.884 56.400 -0.065 0.000 0.804 34 E CB -0.856 28.870 29.700 0.043 0.000 0.745 34 E HN 0.228 nan 8.360 nan 0.000 0.458 35 L N 0.216 121.369 121.223 -0.116 0.000 2.056 35 L HA 0.025 4.353 4.340 -0.019 0.000 0.207 35 L C 2.187 178.911 176.870 -0.244 0.000 1.078 35 L CA 2.167 56.927 54.840 -0.132 0.000 0.749 35 L CB -1.085 40.931 42.059 -0.071 0.000 0.901 35 L HN 0.168 nan 8.230 nan 0.000 0.433 36 A N -0.300 122.296 122.820 -0.373 0.000 1.908 36 A HA -0.260 4.049 4.320 -0.019 0.000 0.218 36 A C 2.436 179.660 177.584 -0.600 0.000 1.181 36 A CA 2.004 53.620 52.037 -0.702 0.000 0.627 36 A CB -0.585 17.859 19.000 -0.927 0.000 0.818 36 A HN 0.518 nan 8.150 nan 0.000 0.445 37 R N -0.669 119.595 120.500 -0.394 0.000 2.080 37 R HA -0.095 4.233 4.340 -0.019 0.000 0.236 37 R C 2.140 178.423 176.300 -0.029 0.000 1.137 37 R CA 1.684 57.724 56.100 -0.100 0.000 0.943 37 R CB -0.595 29.596 30.300 -0.182 0.000 0.846 37 R HN 0.542 nan 8.270 nan 0.000 0.431 38 L N 0.069 121.234 121.223 -0.098 0.000 2.042 38 L HA -0.196 4.132 4.340 -0.019 0.000 0.210 38 L C 2.447 179.278 176.870 -0.064 0.000 1.076 38 L CA 1.046 55.846 54.840 -0.066 0.000 0.749 38 L CB -0.546 41.463 42.059 -0.083 0.000 0.893 38 L HN 0.054 nan 8.230 nan 0.000 0.432 39 V N -1.245 118.586 119.914 -0.138 0.000 2.295 39 V HA -0.273 3.835 4.120 -0.019 0.000 0.246 39 V C 2.279 178.342 176.094 -0.052 0.000 1.049 39 V CA 1.700 63.914 62.300 -0.143 0.000 1.024 39 V CB -0.538 31.143 31.823 -0.237 0.000 0.648 39 V HN 0.529 nan 8.190 nan 0.000 0.447 40 W N 0.224 121.477 121.300 -0.078 0.000 2.374 40 W HA -0.126 4.525 4.660 -0.015 0.000 0.288 40 W C 2.430 178.918 176.519 -0.051 0.000 1.218 40 W CA 1.318 58.623 57.345 -0.067 0.000 1.245 40 W CB -0.589 28.807 29.460 -0.106 0.000 1.126 40 W HN 0.391 nan 8.180 nan 0.000 0.545 41 Q N -0.787 119.114 119.800 0.168 0.000 2.408 41 Q HA 0.039 4.367 4.340 -0.019 0.000 0.205 41 Q C 0.632 176.663 176.000 0.053 0.000 0.919 41 Q CA 0.239 56.095 55.803 0.089 0.000 0.932 41 Q CB 0.247 29.020 28.738 0.058 0.000 1.058 41 Q HN -0.120 nan 8.270 nan 0.000 0.517 42 S N 0.063 115.789 115.700 0.042 0.000 2.562 42 S HA 0.166 4.625 4.470 -0.019 0.000 0.275 42 S C 0.715 175.334 174.600 0.031 0.000 1.281 42 S CA -0.541 57.671 58.200 0.021 0.000 1.045 42 S CB 1.677 64.875 63.200 -0.004 0.000 0.962 42 S HN 0.118 nan 8.310 nan 0.000 0.503 43 S N 1.424 117.138 115.700 0.023 0.000 2.458 43 S HA 0.121 4.579 4.470 -0.019 0.000 0.223 43 S C 0.757 175.373 174.600 0.028 0.000 1.019 43 S CA -0.030 58.186 58.200 0.027 0.000 0.937 43 S CB 0.243 63.455 63.200 0.019 0.000 0.788 43 S HN 0.604 nan 8.310 nan 0.000 0.511 44 S N 1.377 117.089 115.700 0.021 0.000 2.779 44 S HA 0.567 5.026 4.470 -0.019 0.000 0.293 44 S C -1.139 173.474 174.600 0.022 0.000 1.150 44 S CA -0.484 57.733 58.200 0.028 0.000 1.057 44 S CB 0.912 64.123 63.200 0.018 0.000 1.021 44 S HN 0.011 nan 8.310 nan 0.000 0.485 45 V N 5.575 125.514 119.914 0.042 0.000 2.409 45 V HA 0.608 4.716 4.120 -0.019 0.000 0.291 45 V C -0.526 175.603 176.094 0.058 0.000 1.020 45 V CA -0.594 61.713 62.300 0.012 0.000 0.848 45 V CB 1.764 33.603 31.823 0.027 0.000 0.990 45 V HN 0.678 nan 8.190 nan 0.000 0.430 46 V N 5.604 125.506 119.914 -0.021 0.000 2.487 46 V HA 0.529 4.638 4.120 -0.019 0.000 0.298 46 V C -0.700 175.309 176.094 -0.142 0.000 1.028 46 V CA -0.520 61.779 62.300 -0.002 0.000 0.860 46 V CB 1.696 33.517 31.823 -0.004 0.000 0.991 46 V HN 0.662 nan 8.190 nan 0.000 0.427 47 F N 3.385 123.229 119.950 -0.177 0.000 2.422 47 F HA 0.589 5.101 4.527 -0.024 0.000 0.333 47 F C 0.619 176.213 175.800 -0.342 0.000 1.095 47 F CA -0.352 57.556 58.000 -0.154 0.000 1.038 47 F CB 1.377 40.293 39.000 -0.139 0.000 1.156 47 F HN 0.447 nan 8.300 nan 0.000 0.483 48 H N 1.142 120.281 119.070 0.115 0.000 2.727 48 H HA 0.316 4.862 4.556 -0.016 0.000 0.330 48 H C -0.614 174.742 175.328 0.047 0.000 0.986 48 H CA -0.653 55.423 56.048 0.046 0.000 1.251 48 H CB 1.709 31.486 29.762 0.025 0.000 1.493 48 H HN 0.598 nan 8.280 nan 0.000 0.515 49 T N 0.938 115.555 114.554 0.103 0.000 2.888 49 T HA 0.727 5.065 4.350 -0.019 0.000 0.284 49 T C 0.580 175.330 174.700 0.082 0.000 1.017 49 T CA -0.882 61.275 62.100 0.096 0.000 1.022 49 T CB 2.451 71.398 68.868 0.131 0.000 1.013 49 T HN 0.620 nan 8.240 nan 0.000 0.465 50 G N -0.277 108.564 108.800 0.069 0.000 3.105 50 G HA2 0.627 4.575 3.960 -0.019 0.000 0.277 50 G HA3 0.627 4.575 3.960 -0.019 0.000 0.277 50 G C 0.858 175.804 174.900 0.076 0.000 1.375 50 G CA -0.462 44.686 45.100 0.079 0.000 0.962 50 G HN 0.981 nan 8.290 nan 0.000 0.541 51 A N -0.791 122.101 122.820 0.120 0.000 2.070 51 A HA 0.127 4.435 4.320 -0.019 0.000 0.220 51 A C 2.511 180.111 177.584 0.027 0.000 1.159 51 A CA 2.362 54.460 52.037 0.101 0.000 0.656 51 A CB -0.974 18.126 19.000 0.166 0.000 0.800 51 A HN 1.364 nan 8.150 nan 0.000 0.453 52 G N 1.087 109.900 108.800 0.021 0.000 2.475 52 G HA2 -0.256 3.692 3.960 -0.019 0.000 0.220 52 G HA3 -0.256 3.692 3.960 -0.019 0.000 0.220 52 G C 1.390 176.279 174.900 -0.019 0.000 1.125 52 G CA 1.249 46.345 45.100 -0.007 0.000 0.755 52 G HN 1.001 nan 8.290 nan 0.000 0.565 53 I N -2.208 118.336 120.570 -0.043 0.000 3.444 53 I HA 0.246 4.404 4.170 -0.019 0.000 0.287 53 I C 1.398 177.484 176.117 -0.052 0.000 1.302 53 I CA 0.880 62.110 61.300 -0.116 0.000 1.368 53 I CB 0.455 38.289 38.000 -0.277 0.000 1.048 53 I HN -0.037 nan 8.210 nan 0.000 0.487 54 S N 0.122 115.837 115.700 0.024 0.000 2.603 54 S HA 0.038 4.496 4.470 -0.019 0.000 0.232 54 S C 1.741 176.331 174.600 -0.016 0.000 1.016 54 S CA 0.473 58.717 58.200 0.073 0.000 0.976 54 S CB 0.173 63.426 63.200 0.088 0.000 0.921 54 S HN 0.691 nan 8.310 nan 0.000 0.516 55 T N 0.802 115.336 114.554 -0.033 0.000 2.867 55 T HA 0.027 4.365 4.350 -0.019 0.000 0.268 55 T C 1.854 176.529 174.700 -0.042 0.000 1.057 55 T CA 1.073 63.135 62.100 -0.063 0.000 1.136 55 T CB -0.422 68.418 68.868 -0.046 0.000 0.874 55 T HN 0.306 nan 8.240 nan 0.000 0.466 56 A N 1.607 124.420 122.820 -0.011 0.000 2.209 56 A HA 0.161 4.470 4.320 -0.019 0.000 0.212 56 A C 2.443 180.007 177.584 -0.033 0.000 1.158 56 A CA 1.304 53.332 52.037 -0.015 0.000 0.742 56 A CB -0.721 18.279 19.000 -0.001 0.000 0.790 56 A HN 0.708 nan 8.150 nan 0.000 0.472 57 S N -2.384 113.292 115.700 -0.041 0.000 2.540 57 S HA 0.416 4.875 4.470 -0.019 0.000 0.218 57 S C 1.246 175.804 174.600 -0.069 0.000 0.977 57 S CA 1.015 59.179 58.200 -0.060 0.000 0.918 57 S CB -0.043 63.107 63.200 -0.084 0.000 0.806 57 S HN 1.774 nan 8.310 nan 0.000 0.496 58 G N 0.966 109.715 108.800 -0.085 0.000 2.176 58 G HA2 -0.176 3.773 3.960 -0.019 0.000 0.232 58 G HA3 -0.176 3.773 3.960 -0.019 0.000 0.232 58 G C -0.106 174.666 174.900 -0.212 0.000 0.986 58 G CA -0.008 45.026 45.100 -0.110 0.000 0.643 58 G HN 0.570 nan 8.290 nan 0.000 0.522 59 I N 3.229 123.655 120.570 -0.240 0.000 2.304 59 I HA 0.330 4.488 4.170 -0.019 0.000 0.291 59 I C -1.733 174.099 176.117 -0.475 0.000 1.018 59 I CA -2.407 58.629 61.300 -0.440 0.000 1.260 59 I CB 1.555 39.438 38.000 -0.195 0.000 1.390 59 I HN -0.097 nan 8.210 nan 0.000 0.475 60 P HA 0.091 nan 4.420 nan 0.000 0.272 60 P C -1.026 175.982 177.300 -0.487 0.000 1.223 60 P CA -0.259 62.532 63.100 -0.515 0.000 0.784 60 P CB 0.695 32.052 31.700 -0.572 0.000 0.923 61 D N 0.981 121.177 120.400 -0.340 0.000 2.403 61 D HA 0.123 4.751 4.640 -0.019 0.000 0.278 61 D C 0.600 176.580 176.300 -0.532 0.000 1.230 61 D CA 0.051 53.864 54.000 -0.312 0.000 1.062 61 D CB -0.308 40.439 40.800 -0.089 0.000 1.119 61 D HN 0.241 nan 8.370 nan 0.000 0.557 62 F N -1.747 118.086 119.950 -0.194 0.000 2.500 62 F HA 0.339 4.845 4.527 -0.034 0.000 0.285 62 F C 2.207 177.925 175.800 -0.136 0.000 1.088 62 F CA -0.014 57.773 58.000 -0.354 0.000 1.432 62 F CB 0.320 39.056 39.000 -0.439 0.000 1.131 62 F HN 0.009 nan 8.300 nan 0.000 0.582 63 R N -0.159 120.440 120.500 0.165 0.000 2.509 63 R HA 0.261 4.590 4.340 -0.019 0.000 0.297 63 R C 1.031 177.393 176.300 0.102 0.000 0.951 63 R CA 0.019 56.227 56.100 0.180 0.000 1.103 63 R CB 0.391 30.819 30.300 0.214 0.000 1.283 63 R HN 0.165 nan 8.270 nan 0.000 0.534 64 G N 1.992 110.824 108.800 0.053 0.000 2.712 64 G HA2 0.036 3.984 3.960 -0.019 0.000 0.258 64 G HA3 0.036 3.984 3.960 -0.019 0.000 0.258 64 G C -1.645 173.289 174.900 0.056 0.000 1.241 64 G CA -0.910 44.206 45.100 0.026 0.000 0.923 64 G HN -0.165 nan 8.290 nan 0.000 0.548 65 P HA -0.133 nan 4.420 nan 0.000 0.216 65 P C 0.833 178.300 177.300 0.278 0.000 1.154 65 P CA 1.472 64.636 63.100 0.108 0.000 0.865 65 P CB 0.017 31.721 31.700 0.006 0.000 0.789 66 H N -2.083 116.980 119.070 -0.011 0.000 2.475 66 H HA 0.323 4.867 4.556 -0.019 0.000 0.276 66 H C 1.116 176.398 175.328 -0.077 0.000 1.126 66 H CA -0.832 55.197 56.048 -0.032 0.000 1.023 66 H CB 0.241 29.977 29.762 -0.043 0.000 1.669 66 H HN 0.087 nan 8.280 nan 0.000 0.573 67 G N 0.298 109.122 108.800 0.041 0.000 2.667 67 G HA2 0.066 4.014 3.960 -0.019 0.000 0.250 67 G HA3 0.066 4.014 3.960 -0.019 0.000 0.250 67 G C 1.246 176.082 174.900 -0.107 0.000 1.212 67 G CA -0.412 44.637 45.100 -0.084 0.000 0.874 67 G HN 0.117 nan 8.290 nan 0.000 0.561 68 V N -0.098 119.637 119.914 -0.299 0.000 2.255 68 V HA -0.219 3.889 4.120 -0.019 0.000 0.247 68 V C 2.356 178.505 176.094 0.093 0.000 1.051 68 V CA 2.092 64.241 62.300 -0.252 0.000 1.018 68 V CB -0.890 30.563 31.823 -0.616 0.000 0.641 68 V HN 0.824 nan 8.190 nan 0.000 0.445 69 W N -0.043 121.366 121.300 0.183 0.000 2.418 69 W HA -0.122 4.519 4.660 -0.032 0.000 0.292 69 W C 2.606 179.189 176.519 0.107 0.000 1.213 69 W CA 0.754 58.204 57.345 0.174 0.000 1.283 69 W CB -0.813 28.778 29.460 0.218 0.000 1.119 69 W HN 0.155 nan 8.180 nan 0.000 0.542 70 T N 0.913 115.644 114.554 0.295 0.000 2.708 70 T HA -0.226 4.112 4.350 -0.019 0.000 0.266 70 T C 1.836 176.613 174.700 0.129 0.000 1.037 70 T CA 1.344 63.554 62.100 0.183 0.000 1.146 70 T CB -0.360 68.592 68.868 0.140 0.000 0.865 70 T HN -0.069 nan 8.240 nan 0.000 0.435 71 M N 1.296 120.954 119.600 0.098 0.000 2.159 71 M HA -0.003 4.465 4.480 -0.019 0.000 0.263 71 M C 2.188 178.538 176.300 0.082 0.000 1.063 71 M CA 1.187 56.517 55.300 0.049 0.000 1.110 71 M CB -1.171 31.428 32.600 -0.001 0.000 1.374 71 M HN 0.371 nan 8.290 nan 0.000 0.411 72 E N 0.216 120.506 120.200 0.151 0.000 2.118 72 E HA -0.203 4.135 4.350 -0.019 0.000 0.195 72 E C 1.828 178.494 176.600 0.109 0.000 0.992 72 E CA 1.034 57.530 56.400 0.159 0.000 0.804 72 E CB -0.052 29.805 29.700 0.261 0.000 0.741 72 E HN 0.583 nan 8.360 nan 0.000 0.458 73 E N 0.028 120.294 120.200 0.110 0.000 2.265 73 E HA -0.158 4.180 4.350 -0.019 0.000 0.196 73 E C 1.507 178.137 176.600 0.050 0.000 0.996 73 E CA 0.653 57.096 56.400 0.072 0.000 0.832 73 E CB 0.053 29.799 29.700 0.077 0.000 0.756 73 E HN 0.136 nan 8.360 nan 0.000 0.491 74 R N -0.773 119.756 120.500 0.047 0.000 2.432 74 R HA 0.135 4.464 4.340 -0.019 0.000 0.260 74 R C 0.834 177.147 176.300 0.022 0.000 0.935 74 R CA 0.398 56.514 56.100 0.027 0.000 1.080 74 R CB 0.978 31.287 30.300 0.015 0.000 1.155 74 R HN 0.131 nan 8.270 nan 0.000 0.531 75 G N 1.646 110.467 108.800 0.034 0.000 2.198 75 G HA2 -0.275 3.674 3.960 -0.019 0.000 0.260 75 G HA3 -0.275 3.674 3.960 -0.019 0.000 0.260 75 G C -0.078 174.837 174.900 0.025 0.000 1.025 75 G CA 0.146 45.266 45.100 0.032 0.000 0.769 75 G HN 0.167 nan 8.290 nan 0.000 0.507 76 L N -0.438 120.799 121.223 0.023 0.000 2.330 76 L HA 0.824 5.153 4.340 -0.019 0.000 0.271 76 L C 0.851 177.736 176.870 0.026 0.000 1.013 76 L CA -0.774 54.071 54.840 0.008 0.000 0.816 76 L CB 1.847 43.887 42.059 -0.031 0.000 1.287 76 L HN 0.261 nan 8.230 nan 0.000 0.435 77 A N 2.698 125.531 122.820 0.022 0.000 2.304 77 A HA 0.682 4.991 4.320 -0.019 0.000 0.271 77 A C -2.297 175.296 177.584 0.016 0.000 1.091 77 A CA -1.195 50.866 52.037 0.041 0.000 0.812 77 A CB -0.222 18.807 19.000 0.048 0.000 1.056 77 A HN 0.494 nan 8.150 nan 0.000 0.489 78 P HA 0.292 nan 4.420 nan 0.000 0.274 78 P C -0.971 176.333 177.300 0.007 0.000 1.231 78 P CA -0.294 62.788 63.100 -0.030 0.000 0.790 78 P CB 0.719 32.384 31.700 -0.057 0.000 0.951 79 K N 1.830 122.189 120.400 -0.069 0.000 2.206 79 K HA 0.483 4.791 4.320 -0.019 0.000 0.264 79 K C -1.501 175.016 176.600 -0.138 0.000 0.967 79 K CA -0.453 55.820 56.287 -0.024 0.000 0.844 79 K CB 0.202 32.688 32.500 -0.024 0.000 1.099 79 K HN 0.174 nan 8.250 nan 0.000 0.441 80 F N 2.538 122.418 119.950 -0.116 0.000 2.436 80 F HA 0.281 4.800 4.527 -0.013 0.000 0.340 80 F C 0.664 176.393 175.800 -0.118 0.000 1.113 80 F CA -0.393 57.512 58.000 -0.159 0.000 1.022 80 F CB 1.816 40.677 39.000 -0.230 0.000 1.128 80 F HN 0.615 nan 8.300 nan 0.000 0.466 81 D N 1.252 121.655 120.400 0.005 0.000 2.368 81 D HA 0.066 4.694 4.640 -0.019 0.000 0.218 81 D C 0.381 176.685 176.300 0.006 0.000 1.112 81 D CA 0.523 54.522 54.000 -0.001 0.000 0.834 81 D CB 0.795 41.577 40.800 -0.030 0.000 0.953 81 D HN 0.457 nan 8.370 nan 0.000 0.505 82 T N -0.407 114.164 114.554 0.028 0.000 2.830 82 T HA 0.260 4.598 4.350 -0.019 0.000 0.322 82 T C -0.636 174.045 174.700 -0.031 0.000 1.501 82 T CA -0.570 61.533 62.100 0.004 0.000 1.036 82 T CB 1.632 70.496 68.868 -0.007 0.000 1.379 82 T HN 0.010 nan 8.240 nan 0.000 0.493 83 T N 0.863 115.385 114.554 -0.053 0.000 2.816 83 T HA 0.448 4.786 4.350 -0.019 0.000 0.282 83 T C 1.124 175.780 174.700 -0.073 0.000 0.993 83 T CA -0.373 61.656 62.100 -0.119 0.000 0.994 83 T CB 0.272 69.119 68.868 -0.034 0.000 1.025 83 T HN 0.423 nan 8.240 nan 0.000 0.529 84 F N 0.552 120.517 119.950 0.025 0.000 2.216 84 F HA 0.083 4.596 4.527 -0.023 0.000 0.300 84 F C 2.513 178.487 175.800 0.290 0.000 1.085 84 F CA 1.143 59.219 58.000 0.126 0.000 1.326 84 F CB -0.693 38.296 39.000 -0.018 0.000 1.027 84 F HN 0.606 nan 8.300 nan 0.000 0.497 85 E N -0.326 120.103 120.200 0.383 0.000 2.107 85 E HA -0.126 4.212 4.350 -0.019 0.000 0.191 85 E C 2.177 178.927 176.600 0.249 0.000 0.982 85 E CA 1.461 58.087 56.400 0.377 0.000 0.809 85 E CB -0.346 29.503 29.700 0.249 0.000 0.756 85 E HN 0.289 nan 8.360 nan 0.000 0.459 86 S N -0.260 115.539 115.700 0.164 0.000 2.575 86 S HA 0.347 4.806 4.470 -0.019 0.000 0.215 86 S C 0.873 175.533 174.600 0.100 0.000 0.966 86 S CA -0.140 58.136 58.200 0.126 0.000 0.911 86 S CB 0.197 63.445 63.200 0.080 0.000 0.780 86 S HN 0.192 nan 8.310 nan 0.000 0.514 87 A N 2.894 125.766 122.820 0.087 0.000 2.450 87 A HA 0.506 4.814 4.320 -0.019 0.000 0.255 87 A C 0.584 178.093 177.584 -0.125 0.000 1.096 87 A CA -0.798 51.237 52.037 -0.003 0.000 0.778 87 A CB 0.084 19.100 19.000 0.027 0.000 1.031 87 A HN 0.730 nan 8.150 nan 0.000 0.494 88 R N 2.682 123.061 120.500 -0.202 0.000 2.474 88 R HA 0.593 4.921 4.340 -0.019 0.000 0.295 88 R C -3.011 172.917 176.300 -0.619 0.000 0.980 88 R CA -1.806 54.001 56.100 -0.488 0.000 0.934 88 R CB 0.483 30.673 30.300 -0.184 0.000 1.101 88 R HN 0.309 nan 8.270 nan 0.000 0.469 89 P HA -0.066 nan 4.420 nan 0.000 0.264 89 P C -0.190 176.895 177.300 -0.359 0.000 1.183 89 P CA 0.356 62.955 63.100 -0.835 0.000 0.763 89 P CB 0.650 31.764 31.700 -0.975 0.000 0.807 90 T N -0.194 114.349 114.554 -0.018 0.000 2.766 90 T HA 0.058 4.396 4.350 -0.019 0.000 0.295 90 T C 1.283 176.000 174.700 0.027 0.000 1.024 90 T CA -0.291 61.840 62.100 0.052 0.000 1.018 90 T CB 0.313 69.250 68.868 0.116 0.000 1.002 90 T HN 0.366 nan 8.240 nan 0.000 0.532 91 Q N -0.039 119.764 119.800 0.006 0.000 2.173 91 Q HA -0.139 4.189 4.340 -0.019 0.000 0.208 91 Q C 2.491 178.483 176.000 -0.012 0.000 0.989 91 Q CA 2.236 58.040 55.803 0.002 0.000 0.872 91 Q CB -0.600 28.137 28.738 -0.001 0.000 0.909 91 Q HN 0.817 nan 8.270 nan 0.000 0.420 92 T N -0.669 113.863 114.554 -0.037 0.000 2.777 92 T HA -0.132 4.206 4.350 -0.019 0.000 0.266 92 T C 1.225 175.840 174.700 -0.142 0.000 1.040 92 T CA 1.416 63.453 62.100 -0.104 0.000 1.141 92 T CB -0.251 68.527 68.868 -0.150 0.000 0.868 92 T HN 0.411 nan 8.240 nan 0.000 0.444 93 H N 0.546 119.553 119.070 -0.105 0.000 2.352 93 H HA 0.010 4.556 4.556 -0.016 0.000 0.299 93 H C 2.184 177.478 175.328 -0.056 0.000 1.097 93 H CA 1.377 57.360 56.048 -0.109 0.000 1.311 93 H CB -0.068 29.565 29.762 -0.215 0.000 1.377 93 H HN 0.160 nan 8.280 nan 0.000 0.504 94 M N -0.248 119.392 119.600 0.067 0.000 2.349 94 M HA 0.101 4.569 4.480 -0.019 0.000 0.266 94 M C 2.493 178.809 176.300 0.027 0.000 1.076 94 M CA 0.825 56.159 55.300 0.057 0.000 1.126 94 M CB -0.855 31.778 32.600 0.056 0.000 1.392 94 M HN 0.344 nan 8.290 nan 0.000 0.440 95 A N 0.684 123.495 122.820 -0.016 0.000 1.902 95 A HA -0.105 4.203 4.320 -0.019 0.000 0.217 95 A C 2.309 179.839 177.584 -0.090 0.000 1.181 95 A CA 1.256 53.263 52.037 -0.050 0.000 0.623 95 A CB -0.878 18.080 19.000 -0.071 0.000 0.818 95 A HN 0.452 nan 8.150 nan 0.000 0.443 96 L N -0.575 120.570 121.223 -0.130 0.000 2.046 96 L HA -0.172 4.157 4.340 -0.019 0.000 0.208 96 L C 2.528 179.442 176.870 0.073 0.000 1.077 96 L CA 1.020 55.756 54.840 -0.174 0.000 0.747 96 L CB -0.670 41.240 42.059 -0.249 0.000 0.896 96 L HN 0.239 nan 8.230 nan 0.000 0.432 97 V N -0.241 119.764 119.914 0.150 0.000 2.231 97 V HA -0.385 3.724 4.120 -0.019 0.000 0.248 97 V C 2.533 178.638 176.094 0.018 0.000 1.054 97 V CA 2.307 64.689 62.300 0.136 0.000 1.015 97 V CB -0.540 31.359 31.823 0.126 0.000 0.638 97 V HN 0.470 nan 8.190 nan 0.000 0.444 98 Q N -0.359 119.448 119.800 0.010 0.000 2.084 98 Q HA -0.144 4.184 4.340 -0.019 0.000 0.202 98 Q C 2.009 177.998 176.000 -0.018 0.000 0.978 98 Q CA 1.784 57.583 55.803 -0.007 0.000 0.844 98 Q CB -0.418 28.320 28.738 0.001 0.000 0.898 98 Q HN 0.652 nan 8.270 nan 0.000 0.426 99 L N 0.407 121.611 121.223 -0.032 0.000 2.083 99 L HA -0.174 4.155 4.340 -0.019 0.000 0.209 99 L C 2.601 179.467 176.870 -0.006 0.000 1.083 99 L CA 1.426 56.252 54.840 -0.024 0.000 0.752 99 L CB -0.559 41.461 42.059 -0.065 0.000 0.899 99 L HN 0.334 nan 8.230 nan 0.000 0.433 100 E N 0.862 121.048 120.200 -0.022 0.000 2.047 100 E HA -0.201 4.138 4.350 -0.019 0.000 0.191 100 E C 2.302 178.846 176.600 -0.094 0.000 0.987 100 E CA 1.279 57.633 56.400 -0.075 0.000 0.799 100 E CB 0.045 29.592 29.700 -0.255 0.000 0.752 100 E HN 0.390 nan 8.360 nan 0.000 0.449 101 R N 0.087 120.534 120.500 -0.088 0.000 2.091 101 R HA -0.128 4.200 4.340 -0.019 0.000 0.238 101 R C 2.302 178.583 176.300 -0.031 0.000 1.136 101 R CA 1.673 57.733 56.100 -0.066 0.000 0.959 101 R CB -0.337 29.935 30.300 -0.048 0.000 0.856 101 R HN 0.202 nan 8.270 nan 0.000 0.437 102 V N -2.799 117.108 119.914 -0.011 0.000 3.577 102 V HA 0.407 4.515 4.120 -0.019 0.000 0.294 102 V C 0.883 176.990 176.094 0.023 0.000 1.317 102 V CA 0.488 62.795 62.300 0.012 0.000 1.169 102 V CB 0.030 31.869 31.823 0.026 0.000 1.011 102 V HN 0.460 nan 8.190 nan 0.000 0.426 103 G N 0.912 109.720 108.800 0.014 0.000 2.132 103 G HA2 -0.235 3.714 3.960 -0.019 0.000 0.234 103 G HA3 -0.235 3.714 3.960 -0.019 0.000 0.234 103 G C 0.238 175.167 174.900 0.049 0.000 0.989 103 G CA 0.418 45.535 45.100 0.027 0.000 0.676 103 G HN 0.586 nan 8.290 nan 0.000 0.522 104 L N -0.424 120.832 121.223 0.055 0.000 2.769 104 L HA 0.589 4.918 4.340 -0.019 0.000 0.240 104 L C 0.623 177.573 176.870 0.134 0.000 1.163 104 L CA 0.038 54.924 54.840 0.077 0.000 0.962 104 L CB 0.683 42.775 42.059 0.054 0.000 1.258 104 L HN 0.319 nan 8.230 nan 0.000 0.513 105 L N -0.555 120.745 121.223 0.128 0.000 2.476 105 L HA 0.370 4.699 4.340 -0.019 0.000 0.269 105 L C 0.604 177.566 176.870 0.154 0.000 0.965 105 L CA -0.518 54.443 54.840 0.201 0.000 0.845 105 L CB 1.728 43.911 42.059 0.207 0.000 1.259 105 L HN -0.102 nan 8.230 nan 0.000 0.403 106 R N 4.076 124.679 120.500 0.172 0.000 2.080 106 R HA 0.275 4.604 4.340 -0.019 0.000 0.222 106 R C -0.743 175.731 176.300 0.289 0.000 1.107 106 R CA 1.385 57.590 56.100 0.175 0.000 0.980 106 R CB 0.130 30.515 30.300 0.141 0.000 0.879 106 R HN 0.520 nan 8.270 nan 0.000 0.439 107 F N -1.066 118.939 119.950 0.092 0.000 2.654 107 F HA 0.450 4.964 4.527 -0.022 0.000 0.308 107 F C -1.920 173.903 175.800 0.037 0.000 1.108 107 F CA -1.382 56.663 58.000 0.076 0.000 0.957 107 F CB 1.604 40.607 39.000 0.005 0.000 1.309 107 F HN -0.140 nan 8.300 nan 0.000 0.446 108 L N 5.190 126.140 121.223 -0.455 0.000 2.349 108 L HA 0.774 5.102 4.340 -0.019 0.000 0.278 108 L C -1.673 174.909 176.870 -0.480 0.000 0.996 108 L CA -0.694 53.860 54.840 -0.477 0.000 0.825 108 L CB 1.645 43.151 42.059 -0.921 0.000 1.243 108 L HN 0.336 nan 8.230 nan 0.000 0.412 109 V N 4.016 123.765 119.914 -0.275 0.000 2.357 109 V HA 0.631 4.740 4.120 -0.019 0.000 0.284 109 V C 0.029 176.043 176.094 -0.133 0.000 1.018 109 V CA -0.350 61.871 62.300 -0.131 0.000 0.841 109 V CB 1.219 33.023 31.823 -0.032 0.000 0.991 109 V HN 0.836 nan 8.190 nan 0.000 0.437 110 S N 2.974 118.594 115.700 -0.134 0.000 2.513 110 S HA 0.438 4.897 4.470 -0.019 0.000 0.299 110 S C 0.367 174.891 174.600 -0.127 0.000 1.087 110 S CA -0.539 57.617 58.200 -0.073 0.000 1.012 110 S CB 2.042 65.255 63.200 0.022 0.000 1.044 110 S HN 0.785 nan 8.310 nan 0.000 0.485 111 Q N 1.707 121.415 119.800 -0.152 0.000 2.319 111 Q HA 0.213 4.542 4.340 -0.019 0.000 0.202 111 Q C -0.364 175.585 176.000 -0.085 0.000 0.896 111 Q CA 0.015 55.577 55.803 -0.403 0.000 0.942 111 Q CB 0.221 28.771 28.738 -0.313 0.000 1.083 111 Q HN 0.504 nan 8.270 nan 0.000 0.510 112 N N 0.496 119.217 118.700 0.036 0.000 2.514 112 N HA 0.005 4.734 4.740 -0.019 0.000 0.277 112 N C 0.630 176.204 175.510 0.107 0.000 1.126 112 N CA 0.019 53.140 53.050 0.118 0.000 0.978 112 N CB 1.739 40.293 38.487 0.113 0.000 1.106 112 N HN -0.017 nan 8.380 nan 0.000 0.461 113 V N -1.356 118.633 119.914 0.124 0.000 3.660 113 V HA 0.053 4.162 4.120 -0.019 0.000 0.276 113 V C 1.034 177.132 176.094 0.008 0.000 1.317 113 V CA 0.320 62.655 62.300 0.057 0.000 1.097 113 V CB -0.402 31.435 31.823 0.024 0.000 0.863 113 V HN 0.524 nan 8.190 nan 0.000 0.438 114 D N 1.878 122.334 120.400 0.093 0.000 2.354 114 D HA 0.037 4.666 4.640 -0.019 0.000 0.216 114 D C 1.802 178.251 176.300 0.247 0.000 0.970 114 D CA 1.194 55.304 54.000 0.184 0.000 0.905 114 D CB -0.664 40.328 40.800 0.319 0.000 0.903 114 D HN 0.947 nan 8.370 nan 0.000 0.508 115 G N -0.344 108.548 108.800 0.154 0.000 2.155 115 G HA2 -0.339 3.610 3.960 -0.019 0.000 0.257 115 G HA3 -0.339 3.610 3.960 -0.019 0.000 0.257 115 G C 0.892 175.719 174.900 -0.123 0.000 0.983 115 G CA 0.571 45.722 45.100 0.085 0.000 0.676 115 G HN 0.449 nan 8.290 nan 0.000 0.528 116 L N -0.711 120.413 121.223 -0.165 0.000 2.179 116 L HA 0.086 4.414 4.340 -0.019 0.000 0.208 116 L C 2.664 179.339 176.870 -0.325 0.000 1.096 116 L CA 0.944 55.546 54.840 -0.396 0.000 0.779 116 L CB -0.442 41.185 42.059 -0.720 0.000 0.922 116 L HN 0.250 nan 8.230 nan 0.000 0.443 117 H N -0.355 118.669 119.070 -0.077 0.000 2.319 117 H HA -0.148 4.394 4.556 -0.023 0.000 0.299 117 H C 2.415 177.738 175.328 -0.008 0.000 1.092 117 H CA 1.748 57.766 56.048 -0.051 0.000 1.302 117 H CB -0.279 29.386 29.762 -0.162 0.000 1.373 117 H HN 0.106 nan 8.280 nan 0.000 0.497 118 V N 1.117 121.092 119.914 0.101 0.000 2.261 118 V HA -0.258 3.850 4.120 -0.019 0.000 0.246 118 V C 2.492 178.612 176.094 0.043 0.000 1.047 118 V CA 1.953 64.295 62.300 0.070 0.000 1.015 118 V CB -0.378 31.460 31.823 0.025 0.000 0.642 118 V HN 0.338 nan 8.190 nan 0.000 0.446 119 R N 0.876 121.350 120.500 -0.044 0.000 2.189 119 R HA -0.103 4.225 4.340 -0.019 0.000 0.223 119 R C 2.418 178.872 176.300 0.257 0.000 1.092 119 R CA 1.349 57.466 56.100 0.028 0.000 0.989 119 R CB -0.483 29.755 30.300 -0.103 0.000 0.876 119 R HN 0.701 nan 8.270 nan 0.000 0.457 120 S N -0.595 115.159 115.700 0.089 0.000 2.474 120 S HA 0.011 4.469 4.470 -0.019 0.000 0.235 120 S C 1.517 176.289 174.600 0.287 0.000 0.997 120 S CA 0.723 58.999 58.200 0.127 0.000 0.949 120 S CB 0.215 63.411 63.200 -0.008 0.000 0.766 120 S HN 0.504 nan 8.310 nan 0.000 0.517 121 G N 0.184 109.115 108.800 0.218 0.000 2.144 121 G HA2 -0.229 3.720 3.960 -0.019 0.000 0.218 121 G HA3 -0.229 3.720 3.960 -0.019 0.000 0.218 121 G C -0.183 174.786 174.900 0.115 0.000 0.988 121 G CA -0.126 45.062 45.100 0.146 0.000 0.659 121 G HN 0.586 nan 8.290 nan 0.000 0.522 122 F N 3.520 123.484 119.950 0.024 0.000 2.484 122 F HA 0.513 5.031 4.527 -0.015 0.000 0.360 122 F C -1.326 174.447 175.800 -0.045 0.000 1.101 122 F CA -1.879 56.108 58.000 -0.021 0.000 1.251 122 F CB 0.799 39.780 39.000 -0.031 0.000 1.132 122 F HN 0.009 nan 8.300 nan 0.000 0.570 123 P HA 0.076 nan 4.420 nan 0.000 0.271 123 P C -0.151 177.132 177.300 -0.029 0.000 1.233 123 P CA 0.078 63.030 63.100 -0.246 0.000 0.764 123 P CB 0.704 32.194 31.700 -0.351 0.000 0.825 124 R N 2.400 122.921 120.500 0.034 0.000 2.159 124 R HA -0.132 4.196 4.340 -0.019 0.000 0.237 124 R C 1.339 177.661 176.300 0.036 0.000 1.131 124 R CA 1.679 57.814 56.100 0.059 0.000 0.982 124 R CB -0.331 29.993 30.300 0.040 0.000 0.868 124 R HN 0.588 nan 8.270 nan 0.000 0.453 125 D N 0.170 120.581 120.400 0.018 0.000 2.349 125 D HA -0.097 4.531 4.640 -0.019 0.000 0.224 125 D C 0.701 177.057 176.300 0.094 0.000 1.029 125 D CA 0.734 54.767 54.000 0.055 0.000 0.879 125 D CB 0.071 40.893 40.800 0.036 0.000 0.906 125 D HN 0.113 nan 8.370 nan 0.000 0.528 126 K N -0.390 120.001 120.400 -0.015 0.000 2.478 126 K HA 0.236 4.545 4.320 -0.019 0.000 0.205 126 K C -0.552 175.653 176.600 -0.660 0.000 1.033 126 K CA -0.501 55.681 56.287 -0.175 0.000 1.091 126 K CB 0.960 33.414 32.500 -0.077 0.000 0.844 126 K HN 0.018 nan 8.250 nan 0.000 0.507 127 L N 0.550 121.507 121.223 -0.443 0.000 2.385 127 L HA 0.570 4.898 4.340 -0.019 0.000 0.273 127 L C -1.512 175.188 176.870 -0.283 0.000 0.990 127 L CA -0.709 53.848 54.840 -0.473 0.000 0.821 127 L CB 1.731 43.696 42.059 -0.156 0.000 1.279 127 L HN 0.017 nan 8.230 nan 0.000 0.412 128 A N 4.296 126.987 122.820 -0.215 0.000 2.267 128 A HA 0.614 4.922 4.320 -0.019 0.000 0.315 128 A C -0.501 177.072 177.584 -0.019 0.000 1.297 128 A CA -0.492 51.582 52.037 0.061 0.000 0.865 128 A CB 0.223 19.399 19.000 0.293 0.000 1.165 128 A HN 0.726 nan 8.150 nan 0.000 0.513 129 E N 3.911 124.111 120.200 0.001 0.000 2.136 129 E HA 0.180 4.519 4.350 -0.019 0.000 0.246 129 E C 0.418 177.021 176.600 0.005 0.000 1.017 129 E CA -0.286 56.111 56.400 -0.005 0.000 0.883 129 E CB 0.637 30.349 29.700 0.021 0.000 1.199 129 E HN 0.733 nan 8.360 nan 0.000 0.447 130 L N 0.594 121.787 121.223 -0.050 0.000 2.079 130 L HA -0.207 4.121 4.340 -0.019 0.000 0.210 130 L C 1.517 178.456 176.870 0.115 0.000 1.081 130 L CA 1.543 56.364 54.840 -0.031 0.000 0.752 130 L CB -0.318 41.644 42.059 -0.163 0.000 0.896 130 L HN 0.597 nan 8.230 nan 0.000 0.433 131 H N -1.537 117.536 119.070 0.005 0.000 2.652 131 H HA 0.313 4.855 4.556 -0.024 0.000 0.274 131 H C 0.951 176.266 175.328 -0.021 0.000 1.021 131 H CA -0.039 55.995 56.048 -0.025 0.000 1.187 131 H CB 0.712 30.444 29.762 -0.050 0.000 1.505 131 H HN 0.392 nan 8.280 nan 0.000 0.530 132 G N 1.232 110.093 108.800 0.103 0.000 2.483 132 G HA2 -0.217 3.732 3.960 -0.019 0.000 0.521 132 G HA3 -0.217 3.732 3.960 -0.019 0.000 0.521 132 G C -1.496 173.436 174.900 0.054 0.000 1.278 132 G CA -0.698 44.438 45.100 0.060 0.000 0.965 132 G HN 0.307 nan 8.290 nan 0.000 0.504 133 N N -0.063 118.663 118.700 0.044 0.000 2.454 133 N HA 0.365 5.094 4.740 -0.019 0.000 0.291 133 N C 1.535 177.063 175.510 0.030 0.000 1.079 133 N CA -0.795 52.294 53.050 0.064 0.000 0.893 133 N CB 1.325 39.871 38.487 0.099 0.000 1.512 133 N HN 0.393 nan 8.380 nan 0.000 0.497 134 M N 2.243 121.806 119.600 -0.062 0.000 2.192 134 M HA -0.107 4.361 4.480 -0.019 0.000 0.259 134 M C 0.676 176.826 176.300 -0.250 0.000 1.071 134 M CA 1.562 56.688 55.300 -0.288 0.000 1.082 134 M CB -0.759 31.406 32.600 -0.726 0.000 1.373 134 M HN 0.515 nan 8.290 nan 0.000 0.408 135 F N -1.230 118.676 119.950 -0.073 0.000 2.727 135 F HA 0.140 4.654 4.527 -0.021 0.000 0.302 135 F C 0.697 176.504 175.800 0.012 0.000 1.097 135 F CA -0.389 57.598 58.000 -0.021 0.000 1.330 135 F CB 0.270 39.271 39.000 0.003 0.000 1.084 135 F HN -0.313 nan 8.300 nan 0.000 0.578 136 V N 2.129 122.145 119.914 0.171 0.000 2.398 136 V HA 0.243 4.352 4.120 -0.019 0.000 0.286 136 V C -0.061 176.093 176.094 0.101 0.000 1.026 136 V CA -0.934 61.448 62.300 0.136 0.000 0.868 136 V CB 1.238 33.127 31.823 0.110 0.000 0.982 136 V HN 0.189 nan 8.190 nan 0.000 0.443 137 E N 3.854 124.134 120.200 0.133 0.000 2.249 137 E HA 0.781 5.119 4.350 -0.019 0.000 0.263 137 E C -0.955 175.752 176.600 0.179 0.000 0.950 137 E CA -0.926 55.548 56.400 0.123 0.000 0.827 137 E CB 2.977 32.731 29.700 0.091 0.000 1.220 137 E HN 0.639 nan 8.360 nan 0.000 0.411 138 E N 0.765 121.052 120.200 0.145 0.000 2.308 138 E HA 0.243 4.581 4.350 -0.019 0.000 0.275 138 E C -1.560 175.121 176.600 0.134 0.000 0.890 138 E CA -0.937 55.546 56.400 0.139 0.000 0.754 138 E CB 2.124 31.869 29.700 0.075 0.000 1.207 138 E HN 0.687 nan 8.360 nan 0.000 0.426 139 C N 4.091 123.487 119.300 0.161 0.000 2.629 139 C HA 0.426 4.874 4.460 -0.019 0.000 0.410 139 C C 1.804 176.840 174.990 0.075 0.000 1.339 139 C CA 0.426 59.523 59.018 0.131 0.000 1.810 139 C CB -0.766 27.070 27.740 0.161 0.000 2.549 139 C HN 0.858 nan 8.230 nan 0.000 0.589 140 A N 5.204 128.058 122.820 0.057 0.000 2.024 140 A HA -0.139 4.169 4.320 -0.019 0.000 0.220 140 A C 2.150 179.756 177.584 0.036 0.000 1.164 140 A CA 1.716 53.777 52.037 0.040 0.000 0.643 140 A CB -0.198 18.821 19.000 0.031 0.000 0.806 140 A HN 0.965 nan 8.150 nan 0.000 0.451 141 K N -1.170 119.254 120.400 0.040 0.000 2.161 141 K HA 0.003 4.312 4.320 -0.019 0.000 0.205 141 K C 2.000 178.620 176.600 0.032 0.000 1.035 141 K CA 1.177 57.484 56.287 0.033 0.000 0.970 141 K CB -0.200 32.319 32.500 0.032 0.000 0.866 141 K HN 0.671 nan 8.250 nan 0.000 0.461 142 C N 0.259 119.583 119.300 0.039 0.000 2.780 142 C HA 0.387 4.836 4.460 -0.019 0.000 0.267 142 C C 0.541 175.544 174.990 0.022 0.000 1.266 142 C CA -0.503 58.533 59.018 0.030 0.000 1.709 142 C CB -0.559 27.201 27.740 0.032 0.000 1.975 142 C HN 0.482 nan 8.230 nan 0.000 0.582 143 K N 1.115 121.534 120.400 0.032 0.000 3.341 143 K HA -0.151 4.158 4.320 -0.019 0.000 0.305 143 K C 0.239 176.836 176.600 -0.005 0.000 1.270 143 K CA 1.066 57.366 56.287 0.023 0.000 0.897 143 K CB -2.255 30.255 32.500 0.017 0.000 1.264 143 K HN 0.878 nan 8.250 nan 0.000 0.468 144 T N -0.346 114.192 114.554 -0.027 0.000 2.930 144 T HA 0.166 4.504 4.350 -0.019 0.000 0.306 144 T C 0.282 174.858 174.700 -0.207 0.000 1.045 144 T CA -0.453 61.560 62.100 -0.145 0.000 1.134 144 T CB 1.138 69.869 68.868 -0.229 0.000 0.961 144 T HN 0.143 nan 8.240 nan 0.000 0.545 145 Q N 1.412 121.056 119.800 -0.260 0.000 2.235 145 Q HA 0.410 4.738 4.340 -0.019 0.000 0.256 145 Q C -1.349 174.426 176.000 -0.375 0.000 0.951 145 Q CA -0.695 54.998 55.803 -0.183 0.000 0.890 145 Q CB 1.516 30.216 28.738 -0.063 0.000 1.279 145 Q HN 0.751 nan 8.270 nan 0.000 0.444 146 Y N 0.084 120.404 120.300 0.034 0.000 2.332 146 Y HA 0.279 4.817 4.550 -0.020 0.000 0.326 146 Y C -0.456 175.476 175.900 0.053 0.000 0.978 146 Y CA -0.905 57.218 58.100 0.037 0.000 1.205 146 Y CB 1.461 39.941 38.460 0.033 0.000 1.131 146 Y HN 0.299 nan 8.280 nan 0.000 0.462 147 V N 5.763 125.773 119.914 0.161 0.000 2.322 147 V HA 0.317 4.425 4.120 -0.019 0.000 0.258 147 V C 0.292 176.478 176.094 0.152 0.000 1.074 147 V CA -0.728 61.652 62.300 0.134 0.000 0.909 147 V CB -0.323 31.544 31.823 0.072 0.000 1.090 147 V HN 0.623 nan 8.190 nan 0.000 0.486 148 R N 3.010 123.629 120.500 0.198 0.000 2.577 148 R HA 0.229 4.557 4.340 -0.019 0.000 0.269 148 R C 0.952 177.397 176.300 0.243 0.000 1.084 148 R CA -0.528 55.688 56.100 0.193 0.000 1.163 148 R CB 0.716 31.119 30.300 0.170 0.000 1.100 148 R HN 0.763 nan 8.270 nan 0.000 0.547 149 D N -1.149 119.371 120.400 0.201 0.000 2.340 149 D HA 0.004 4.632 4.640 -0.019 0.000 0.220 149 D C -0.429 176.080 176.300 0.348 0.000 1.039 149 D CA 0.210 54.337 54.000 0.211 0.000 0.866 149 D CB 0.337 41.207 40.800 0.117 0.000 0.913 149 D HN 0.246 nan 8.370 nan 0.000 0.523 150 T N 0.030 114.787 114.554 0.339 0.000 2.896 150 T HA 0.429 4.768 4.350 -0.019 0.000 0.297 150 T C -0.167 174.494 174.700 -0.065 0.000 1.108 150 T CA -0.720 61.487 62.100 0.180 0.000 1.004 150 T CB 2.455 71.367 68.868 0.072 0.000 1.159 150 T HN 0.091 nan 8.240 nan 0.000 0.499 151 V N 1.140 120.797 119.914 -0.428 0.000 2.763 151 V HA 0.183 4.291 4.120 -0.019 0.000 0.306 151 V C 1.488 177.440 176.094 -0.237 0.000 1.059 151 V CA -0.157 61.801 62.300 -0.569 0.000 1.138 151 V CB 0.170 31.663 31.823 -0.549 0.000 0.940 151 V HN 0.746 nan 8.190 nan 0.000 0.489 152 V N 4.209 124.011 119.914 -0.187 0.000 2.287 152 V HA 0.079 4.187 4.120 -0.019 0.000 0.248 152 V C 2.272 178.321 176.094 -0.075 0.000 1.053 152 V CA 2.919 65.168 62.300 -0.085 0.000 1.027 152 V CB -0.844 30.948 31.823 -0.053 0.000 0.646 152 V HN 1.643 nan 8.190 nan 0.000 0.447 153 G N -0.758 107.987 108.800 -0.092 0.000 2.421 153 G HA2 -0.153 3.796 3.960 -0.019 0.000 0.188 153 G HA3 -0.153 3.796 3.960 -0.019 0.000 0.188 153 G C 0.441 175.310 174.900 -0.052 0.000 1.001 153 G CA 0.331 45.390 45.100 -0.068 0.000 0.693 153 G HN 0.855 nan 8.290 nan 0.000 0.479 154 T N -1.060 113.465 114.554 -0.048 0.000 2.942 154 T HA 0.839 5.177 4.350 -0.019 0.000 0.289 154 T C -0.221 174.457 174.700 -0.038 0.000 1.044 154 T CA -0.698 61.383 62.100 -0.032 0.000 1.023 154 T CB 2.408 71.264 68.868 -0.018 0.000 1.123 154 T HN 0.303 nan 8.240 nan 0.000 0.512 155 M N 0.620 120.207 119.600 -0.021 0.000 2.572 155 M HA 0.604 5.072 4.480 -0.019 0.000 0.299 155 M C 0.644 176.941 176.300 -0.005 0.000 1.205 155 M CA -0.483 54.804 55.300 -0.021 0.000 0.876 155 M CB 2.425 35.016 32.600 -0.015 0.000 1.728 155 M HN 1.253 nan 8.290 nan 0.000 0.458 156 G N 1.498 110.293 108.800 -0.009 0.000 2.141 156 G HA2 -0.181 3.768 3.960 -0.019 0.000 0.195 156 G HA3 -0.181 3.768 3.960 -0.019 0.000 0.195 156 G C 0.092 174.995 174.900 0.004 0.000 1.012 156 G CA -0.166 44.934 45.100 -0.000 0.000 0.696 156 G HN 0.911 nan 8.290 nan 0.000 0.508 157 L N -2.229 118.995 121.223 0.002 0.000 3.717 157 L HA -0.192 4.137 4.340 -0.019 0.000 0.414 157 L C 0.887 177.763 176.870 0.011 0.000 1.228 157 L CA 1.485 56.330 54.840 0.009 0.000 0.918 157 L CB -1.719 40.347 42.059 0.012 0.000 1.865 157 L HN 0.509 nan 8.230 nan 0.000 0.922 158 K N 0.759 121.163 120.400 0.007 0.000 2.098 158 K HA 0.721 5.029 4.320 -0.019 0.000 0.261 158 K C 0.770 177.373 176.600 0.005 0.000 0.987 158 K CA 0.037 56.328 56.287 0.007 0.000 0.916 158 K CB 1.247 33.749 32.500 0.004 0.000 1.039 158 K HN 0.267 nan 8.250 nan 0.000 0.455 159 A N 1.177 124.000 122.820 0.005 0.000 2.520 159 A HA 0.011 4.320 4.320 -0.019 0.000 0.245 159 A C 1.166 178.747 177.584 -0.005 0.000 1.072 159 A CA 0.200 52.239 52.037 0.002 0.000 0.761 159 A CB -0.103 18.899 19.000 0.002 0.000 1.004 159 A HN 0.890 nan 8.150 nan 0.000 0.499 160 T N -0.233 114.316 114.554 -0.009 0.000 3.054 160 T HA 0.387 4.726 4.350 -0.019 0.000 0.259 160 T C 1.402 176.089 174.700 -0.022 0.000 1.092 160 T CA 1.168 63.257 62.100 -0.017 0.000 1.121 160 T CB 0.033 68.888 68.868 -0.021 0.000 0.912 160 T HN 2.340 nan 8.240 nan 0.000 0.489 161 G N 1.129 109.916 108.800 -0.022 0.000 2.213 161 G HA2 -0.197 3.752 3.960 -0.019 0.000 0.226 161 G HA3 -0.197 3.752 3.960 -0.019 0.000 0.226 161 G C 0.198 175.077 174.900 -0.035 0.000 0.992 161 G CA -0.230 44.856 45.100 -0.024 0.000 0.632 161 G HN 0.682 nan 8.290 nan 0.000 0.511 162 R N -0.365 120.106 120.500 -0.049 0.000 2.500 162 R HA 0.717 5.046 4.340 -0.019 0.000 0.275 162 R C -0.340 175.912 176.300 -0.080 0.000 1.051 162 R CA -0.517 55.537 56.100 -0.078 0.000 1.088 162 R CB 0.805 31.036 30.300 -0.116 0.000 1.063 162 R HN 0.121 nan 8.270 nan 0.000 0.511 163 L N 1.066 122.233 121.223 -0.092 0.000 2.330 163 L HA 0.360 4.688 4.340 -0.019 0.000 0.271 163 L C -0.249 176.553 176.870 -0.113 0.000 1.013 163 L CA -0.532 54.266 54.840 -0.071 0.000 0.816 163 L CB 1.553 43.588 42.059 -0.039 0.000 1.287 163 L HN 0.715 nan 8.230 nan 0.000 0.435 164 C N 0.716 119.990 119.300 -0.044 0.000 2.703 164 C HA 0.320 4.769 4.460 -0.019 0.000 0.411 164 C C 1.742 176.749 174.990 0.028 0.000 1.290 164 C CA 0.585 59.615 59.018 0.020 0.000 2.054 164 C CB -0.032 27.784 27.740 0.127 0.000 2.732 164 C HN 0.990 nan 8.230 nan 0.000 0.650 165 T N 1.333 115.952 114.554 0.109 0.000 2.975 165 T HA 0.323 4.662 4.350 -0.019 0.000 0.261 165 T C 0.473 175.249 174.700 0.127 0.000 0.984 165 T CA 0.701 62.856 62.100 0.092 0.000 0.911 165 T CB -0.797 68.120 68.868 0.080 0.000 1.127 165 T HN 1.042 nan 8.240 nan 0.000 0.514 175 C N 0.408 119.731 119.300 0.038 0.000 2.391 175 C HA -0.122 4.326 4.460 -0.019 0.000 0.276 175 C C 1.941 176.950 174.990 0.032 0.000 1.217 175 C CA 2.203 61.245 59.018 0.039 0.000 1.766 175 C CB -1.333 26.441 27.740 0.057 0.000 2.046 175 C HN 1.052 nan 8.230 nan 0.000 0.475 176 R N -0.698 119.819 120.500 0.028 0.000 4.010 176 R HA -0.166 4.163 4.340 -0.019 0.000 0.409 176 R C 0.674 176.984 176.300 0.017 0.000 1.120 176 R CA 0.935 57.044 56.100 0.016 0.000 1.244 176 R CB -2.797 27.509 30.300 0.011 0.000 1.799 176 R HN 0.744 nan 8.270 nan 0.000 0.559 177 G N 1.344 110.162 108.800 0.030 0.000 2.432 177 G HA2 0.103 4.051 3.960 -0.019 0.000 0.239 177 G HA3 0.103 4.051 3.960 -0.019 0.000 0.239 177 G C -0.054 174.861 174.900 0.026 0.000 1.291 177 G CA -0.279 44.840 45.100 0.032 0.000 0.863 177 G HN 0.268 nan 8.290 nan 0.000 0.560 178 E N 0.888 121.100 120.200 0.020 0.000 2.415 178 E HA 0.058 4.396 4.350 -0.019 0.000 0.260 178 E C 0.281 176.895 176.600 0.022 0.000 1.016 178 E CA -0.118 56.289 56.400 0.012 0.000 0.924 178 E CB 0.251 29.958 29.700 0.011 0.000 0.961 178 E HN 0.277 nan 8.360 nan 0.000 0.459 179 L N 5.184 126.412 121.223 0.009 0.000 2.349 179 L HA 0.397 4.726 4.340 -0.019 0.000 0.275 179 L C 0.530 177.414 176.870 0.022 0.000 1.115 179 L CA -0.132 54.723 54.840 0.026 0.000 0.820 179 L CB 0.871 42.923 42.059 -0.011 0.000 1.135 179 L HN 0.487 nan 8.230 nan 0.000 0.445 180 R N 0.416 120.940 120.500 0.039 0.000 2.854 180 R HA 0.317 4.645 4.340 -0.019 0.000 0.271 180 R C -1.015 175.303 176.300 0.031 0.000 0.994 180 R CA -0.977 55.140 56.100 0.027 0.000 0.945 180 R CB 1.913 32.228 30.300 0.026 0.000 1.194 180 R HN 0.732 nan 8.270 nan 0.000 0.476 181 D N -0.909 119.499 120.400 0.015 0.000 2.363 181 D HA -0.019 4.609 4.640 -0.019 0.000 0.240 181 D C 0.594 176.904 176.300 0.017 0.000 1.236 181 D CA -0.306 53.699 54.000 0.009 0.000 0.927 181 D CB 0.672 41.462 40.800 -0.015 0.000 1.150 181 D HN 0.578 nan 8.370 nan 0.000 0.458 182 T N -2.443 112.120 114.554 0.015 0.000 3.129 182 T HA 0.208 4.546 4.350 -0.019 0.000 0.267 182 T C 0.564 175.270 174.700 0.011 0.000 1.018 182 T CA -0.574 61.539 62.100 0.022 0.000 0.903 182 T CB -0.126 68.764 68.868 0.036 0.000 1.067 182 T HN 0.305 nan 8.240 nan 0.000 0.549 183 I N 3.697 124.262 120.570 -0.009 0.000 2.329 183 I HA 0.252 4.411 4.170 -0.019 0.000 0.295 183 I C 0.598 176.695 176.117 -0.034 0.000 1.109 183 I CA -1.240 60.046 61.300 -0.023 0.000 1.297 183 I CB -0.343 37.630 38.000 -0.044 0.000 1.433 183 I HN 0.311 nan 8.210 nan 0.000 0.509 184 L N 5.255 126.453 121.223 -0.043 0.000 2.540 184 L HA 0.013 4.342 4.340 -0.019 0.000 0.276 184 L C 0.883 177.669 176.870 -0.141 0.000 1.212 184 L CA 0.368 55.162 54.840 -0.077 0.000 0.893 184 L CB 0.046 42.049 42.059 -0.093 0.000 1.138 184 L HN 0.509 nan 8.230 nan 0.000 0.491 185 D N 1.660 122.000 120.400 -0.100 0.000 2.451 185 D HA 0.046 4.674 4.640 -0.019 0.000 0.259 185 D C 0.699 176.912 176.300 -0.144 0.000 1.201 185 D CA -0.345 53.586 54.000 -0.115 0.000 1.028 185 D CB 0.783 41.591 40.800 0.013 0.000 1.095 185 D HN 0.370 nan 8.370 nan 0.000 0.539 186 W N 0.194 121.484 121.300 -0.017 0.000 2.321 186 W HA -0.152 4.491 4.660 -0.028 0.000 0.306 186 W C 2.126 178.623 176.519 -0.038 0.000 1.217 186 W CA 0.489 57.809 57.345 -0.041 0.000 1.257 186 W CB 0.032 29.463 29.460 -0.049 0.000 1.145 186 W HN 0.396 nan 8.180 nan 0.000 0.509 187 E N -0.106 120.207 120.200 0.190 0.000 2.358 187 E HA -0.056 4.283 4.350 -0.019 0.000 0.195 187 E C -0.035 176.601 176.600 0.060 0.000 1.010 187 E CA 0.807 57.273 56.400 0.111 0.000 0.856 187 E CB -0.670 29.082 29.700 0.087 0.000 0.795 187 E HN 0.263 nan 8.360 nan 0.000 0.504 188 D N 1.325 121.744 120.400 0.032 0.000 2.389 188 D HA 0.088 4.717 4.640 -0.019 0.000 0.247 188 D C 0.003 176.311 176.300 0.013 0.000 1.128 188 D CA 0.172 54.180 54.000 0.014 0.000 0.884 188 D CB 0.948 41.745 40.800 -0.004 0.000 1.194 188 D HN -0.215 nan 8.370 nan 0.000 0.441 189 S N 1.231 116.944 115.700 0.021 0.000 2.576 189 S HA 0.133 4.591 4.470 -0.019 0.000 0.276 189 S C 0.447 175.066 174.600 0.030 0.000 1.339 189 S CA -0.741 57.475 58.200 0.026 0.000 1.039 189 S CB 0.539 63.755 63.200 0.027 0.000 0.902 189 S HN 0.221 nan 8.310 nan 0.000 0.516 190 L N 4.359 125.609 121.223 0.044 0.000 2.483 190 L HA 0.209 4.537 4.340 -0.019 0.000 0.276 190 L C -1.725 175.176 176.870 0.051 0.000 1.213 190 L CA -1.092 53.786 54.840 0.063 0.000 0.843 190 L CB -0.506 41.605 42.059 0.086 0.000 1.107 190 L HN 0.425 nan 8.230 nan 0.000 0.487 191 P HA -0.025 nan 4.420 nan 0.000 0.261 191 P C -0.280 177.045 177.300 0.042 0.000 1.183 191 P CA 0.009 63.136 63.100 0.045 0.000 0.761 191 P CB 0.553 32.282 31.700 0.049 0.000 0.785 192 D N 3.230 123.650 120.400 0.033 0.000 2.117 192 D HA -0.169 4.459 4.640 -0.019 0.000 0.197 192 D C 1.856 178.172 176.300 0.026 0.000 0.987 192 D CA 1.343 55.360 54.000 0.027 0.000 0.829 192 D CB 0.012 40.824 40.800 0.021 0.000 0.961 192 D HN 0.484 nan 8.370 nan 0.000 0.460 193 R N 0.812 121.330 120.500 0.030 0.000 2.070 193 R HA -0.144 4.185 4.340 -0.019 0.000 0.232 193 R C 1.683 178.009 176.300 0.044 0.000 1.138 193 R CA 1.832 57.950 56.100 0.031 0.000 0.936 193 R CB -0.016 30.304 30.300 0.033 0.000 0.839 193 R HN -0.018 nan 8.270 nan 0.000 0.429 194 D N 0.509 120.945 120.400 0.060 0.000 2.116 194 D HA -0.211 4.417 4.640 -0.019 0.000 0.193 194 D C 1.725 178.071 176.300 0.076 0.000 0.998 194 D CA 1.165 55.218 54.000 0.089 0.000 0.836 194 D CB -0.213 40.636 40.800 0.082 0.000 0.951 194 D HN 0.142 nan 8.370 nan 0.000 0.449 195 L N 0.594 121.848 121.223 0.053 0.000 2.046 195 L HA -0.040 4.289 4.340 -0.019 0.000 0.208 195 L C 2.035 178.911 176.870 0.011 0.000 1.077 195 L CA 1.708 56.573 54.840 0.041 0.000 0.747 195 L CB -0.932 41.152 42.059 0.042 0.000 0.896 195 L HN 0.031 nan 8.230 nan 0.000 0.432 196 A N -0.471 122.350 122.820 0.001 0.000 1.883 196 A HA -0.186 4.122 4.320 -0.019 0.000 0.217 196 A C 2.275 179.816 177.584 -0.072 0.000 1.186 196 A CA 2.071 54.092 52.037 -0.026 0.000 0.624 196 A CB -0.915 18.075 19.000 -0.017 0.000 0.822 196 A HN 0.505 nan 8.150 nan 0.000 0.444 197 L N -0.889 120.287 121.223 -0.078 0.000 2.017 197 L HA -0.203 4.125 4.340 -0.019 0.000 0.208 197 L C 3.130 179.758 176.870 -0.404 0.000 1.073 197 L CA 1.138 55.847 54.840 -0.218 0.000 0.745 197 L CB -0.623 41.378 42.059 -0.097 0.000 0.894 197 L HN 0.448 nan 8.230 nan 0.000 0.432 198 A N -0.542 122.173 122.820 -0.175 0.000 1.902 198 A HA -0.268 4.041 4.320 -0.019 0.000 0.217 198 A C 2.127 179.651 177.584 -0.100 0.000 1.181 198 A CA 1.996 53.977 52.037 -0.093 0.000 0.623 198 A CB -0.595 18.461 19.000 0.093 0.000 0.818 198 A HN 0.417 nan 8.150 nan 0.000 0.443 199 D N -0.727 119.632 120.400 -0.068 0.000 2.117 199 D HA -0.172 4.456 4.640 -0.019 0.000 0.198 199 D C 1.948 178.198 176.300 -0.083 0.000 0.982 199 D CA 1.432 55.404 54.000 -0.047 0.000 0.828 199 D CB -0.155 40.627 40.800 -0.030 0.000 0.967 199 D HN 0.659 nan 8.370 nan 0.000 0.464 200 E N 0.167 120.290 120.200 -0.129 0.000 2.038 200 E HA -0.191 4.147 4.350 -0.019 0.000 0.195 200 E C 2.004 178.504 176.600 -0.167 0.000 1.000 200 E CA 1.172 57.489 56.400 -0.140 0.000 0.803 200 E CB -0.072 29.534 29.700 -0.157 0.000 0.750 200 E HN 0.209 nan 8.360 nan 0.000 0.448 201 A N 0.378 123.027 122.820 -0.285 0.000 1.933 201 A HA -0.144 4.165 4.320 -0.019 0.000 0.218 201 A C 2.362 179.887 177.584 -0.099 0.000 1.175 201 A CA 1.783 53.665 52.037 -0.258 0.000 0.628 201 A CB -0.464 18.224 19.000 -0.520 0.000 0.814 201 A HN 0.268 nan 8.150 nan 0.000 0.444 202 S N -0.678 114.988 115.700 -0.056 0.000 2.368 202 S HA -0.110 4.348 4.470 -0.019 0.000 0.224 202 S C 2.081 176.679 174.600 -0.003 0.000 1.029 202 S CA 1.171 59.390 58.200 0.032 0.000 0.988 202 S CB -0.277 62.982 63.200 0.098 0.000 0.838 202 S HN 0.601 nan 8.310 nan 0.000 0.462 203 R N 1.464 121.945 120.500 -0.031 0.000 2.081 203 R HA 0.040 4.369 4.340 -0.019 0.000 0.235 203 R C 1.575 177.854 176.300 -0.035 0.000 1.131 203 R CA 1.242 57.320 56.100 -0.037 0.000 0.960 203 R CB -0.257 30.017 30.300 -0.043 0.000 0.856 203 R HN 0.350 nan 8.270 nan 0.000 0.436 204 N N 0.316 118.992 118.700 -0.041 0.000 2.422 204 N HA 0.037 4.765 4.740 -0.019 0.000 0.181 204 N C 0.085 175.583 175.510 -0.021 0.000 1.080 204 N CA 0.253 53.283 53.050 -0.034 0.000 0.893 204 N CB 0.315 38.776 38.487 -0.043 0.000 0.973 204 N HN 0.117 nan 8.380 nan 0.000 0.456 205 A N 1.517 124.328 122.820 -0.015 0.000 2.483 205 A HA 0.065 4.374 4.320 -0.019 0.000 0.238 205 A C 0.603 178.180 177.584 -0.012 0.000 1.070 205 A CA -0.030 52.005 52.037 -0.004 0.000 0.770 205 A CB 0.204 19.210 19.000 0.010 0.000 1.008 205 A HN 0.264 nan 8.150 nan 0.000 0.497 206 D N -0.323 120.070 120.400 -0.012 0.000 2.369 206 D HA 0.309 4.937 4.640 -0.019 0.000 0.211 206 D C -0.225 176.058 176.300 -0.029 0.000 1.077 206 D CA -0.028 53.961 54.000 -0.018 0.000 0.842 206 D CB 0.205 40.998 40.800 -0.012 0.000 0.947 206 D HN 0.255 nan 8.370 nan 0.000 0.509 207 L N 0.017 121.217 121.223 -0.038 0.000 2.516 207 L HA 0.564 4.893 4.340 -0.019 0.000 0.267 207 L C -1.563 175.257 176.870 -0.083 0.000 0.957 207 L CA -0.418 54.381 54.840 -0.069 0.000 0.860 207 L CB 2.370 44.374 42.059 -0.092 0.000 1.265 207 L HN -0.172 nan 8.230 nan 0.000 0.403 208 S N 5.332 120.989 115.700 -0.072 0.000 2.454 208 S HA 0.775 5.233 4.470 -0.019 0.000 0.306 208 S C -0.652 173.877 174.600 -0.118 0.000 1.100 208 S CA -0.361 57.823 58.200 -0.026 0.000 1.087 208 S CB 1.023 64.264 63.200 0.069 0.000 1.019 208 S HN 0.493 nan 8.310 nan 0.000 0.480 209 I N 3.136 123.584 120.570 -0.204 0.000 2.439 209 I HA 0.297 4.455 4.170 -0.019 0.000 0.285 209 I C 0.311 176.395 176.117 -0.054 0.000 1.021 209 I CA -0.561 60.569 61.300 -0.283 0.000 1.091 209 I CB 2.021 39.601 38.000 -0.699 0.000 1.242 209 I HN 0.551 nan 8.210 nan 0.000 0.439 210 T N 5.396 119.948 114.554 -0.003 0.000 2.837 210 T HA 0.746 5.084 4.350 -0.019 0.000 0.285 210 T C -0.585 174.150 174.700 0.059 0.000 0.984 210 T CA -0.582 61.556 62.100 0.062 0.000 1.049 210 T CB 1.153 70.018 68.868 -0.004 0.000 0.947 210 T HN 0.399 nan 8.240 nan 0.000 0.472 211 L N 2.945 124.225 121.223 0.095 0.000 2.406 211 L HA 0.587 4.916 4.340 -0.019 0.000 0.272 211 L C 1.097 177.985 176.870 0.029 0.000 0.980 211 L CA -0.870 54.010 54.840 0.066 0.000 0.831 211 L CB 1.721 43.846 42.059 0.110 0.000 1.253 211 L HN 1.134 nan 8.230 nan 0.000 0.406 212 G N 1.577 110.374 108.800 -0.005 0.000 2.341 212 G HA2 -0.269 3.680 3.960 -0.019 0.000 0.292 212 G HA3 -0.269 3.680 3.960 -0.019 0.000 0.292 212 G C 0.145 175.054 174.900 0.015 0.000 1.021 212 G CA 0.963 46.057 45.100 -0.010 0.000 0.905 212 G HN 0.608 nan 8.290 nan 0.000 0.508 213 T N -1.295 113.269 114.554 0.017 0.000 2.861 213 T HA 0.612 4.951 4.350 -0.019 0.000 0.287 213 T C 1.441 176.148 174.700 0.012 0.000 1.003 213 T CA 0.574 62.695 62.100 0.035 0.000 0.977 213 T CB 1.243 70.143 68.868 0.053 0.000 0.996 213 T HN 0.873 nan 8.240 nan 0.000 0.448 214 S N 4.133 119.848 115.700 0.024 0.000 2.603 214 S HA 0.126 4.585 4.470 -0.019 0.000 0.220 214 S C 1.273 175.857 174.600 -0.027 0.000 0.967 214 S CA 0.026 58.227 58.200 0.002 0.000 0.920 214 S CB -0.901 62.317 63.200 0.029 0.000 0.773 214 S HN 0.907 nan 8.310 nan 0.000 0.529 215 L N -0.334 120.884 121.223 -0.008 0.000 3.865 215 L HA -0.270 4.058 4.340 -0.019 0.000 0.408 215 L C 1.210 178.031 176.870 -0.081 0.000 1.209 215 L CA 0.776 55.595 54.840 -0.034 0.000 0.940 215 L CB -2.208 39.816 42.059 -0.058 0.000 1.971 215 L HN 0.450 nan 8.230 nan 0.000 0.899 216 Q N -0.270 119.522 119.800 -0.014 0.000 2.408 216 Q HA 0.211 4.539 4.340 -0.019 0.000 0.205 216 Q C 0.541 176.566 176.000 0.042 0.000 0.919 216 Q CA 0.305 56.105 55.803 -0.006 0.000 0.932 216 Q CB 0.878 29.635 28.738 0.033 0.000 1.058 216 Q HN 0.406 nan 8.270 nan 0.000 0.517 217 I N 2.662 123.276 120.570 0.074 0.000 2.339 217 I HA 0.210 4.369 4.170 -0.019 0.000 0.290 217 I C 0.135 176.317 176.117 0.109 0.000 0.994 217 I CA -0.485 60.874 61.300 0.099 0.000 1.191 217 I CB 1.205 39.269 38.000 0.107 0.000 1.343 217 I HN 0.155 nan 8.210 nan 0.000 0.458 218 R N 7.634 128.192 120.500 0.097 0.000 2.500 218 R HA 0.551 4.879 4.340 -0.019 0.000 0.277 218 R C -2.071 174.288 176.300 0.098 0.000 1.026 218 R CA -1.198 54.960 56.100 0.096 0.000 1.058 218 R CB 0.578 30.927 30.300 0.081 0.000 1.078 218 R HN 0.283 nan 8.270 nan 0.000 0.509 219 P HA 0.087 nan 4.420 nan 0.000 0.245 219 P C 0.539 177.896 177.300 0.095 0.000 1.203 219 P CA 0.206 63.356 63.100 0.084 0.000 0.792 219 P CB 0.344 32.082 31.700 0.064 0.000 0.997 220 S N 1.031 116.804 115.700 0.122 0.000 2.381 220 S HA -0.165 4.293 4.470 -0.019 0.000 0.230 220 S C 2.215 176.873 174.600 0.095 0.000 1.052 220 S CA 1.908 60.172 58.200 0.107 0.000 1.068 220 S CB -1.471 61.796 63.200 0.112 0.000 0.918 220 S HN 0.413 nan 8.310 nan 0.000 0.448 221 G N 1.430 110.294 108.800 0.107 0.000 2.598 221 G HA2 -0.095 3.853 3.960 -0.019 0.000 0.215 221 G HA3 -0.095 3.853 3.960 -0.019 0.000 0.215 221 G C 1.198 176.204 174.900 0.178 0.000 1.131 221 G CA 0.259 45.426 45.100 0.111 0.000 0.785 221 G HN 0.405 nan 8.290 nan 0.000 0.539 222 N N 0.177 118.958 118.700 0.134 0.000 2.392 222 N HA 0.092 4.821 4.740 -0.019 0.000 0.177 222 N C 2.179 177.659 175.510 -0.049 0.000 1.066 222 N CA 0.012 53.098 53.050 0.061 0.000 0.895 222 N CB 0.079 38.596 38.487 0.051 0.000 0.988 222 N HN 0.257 nan 8.380 nan 0.000 0.457 223 L N 1.200 122.415 121.223 -0.013 0.000 2.051 223 L HA -0.158 4.170 4.340 -0.019 0.000 0.214 223 L C -0.661 176.145 176.870 -0.107 0.000 1.076 223 L CA 1.613 56.450 54.840 -0.006 0.000 0.758 223 L CB -1.547 40.585 42.059 0.122 0.000 0.890 223 L HN 0.093 nan 8.230 nan 0.000 0.433 224 P HA -0.137 nan 4.420 nan 0.000 0.222 224 P C 1.737 178.901 177.300 -0.228 0.000 1.147 224 P CA 1.147 63.992 63.100 -0.425 0.000 0.790 224 P CB 0.064 31.434 31.700 -0.549 0.000 0.780 225 L N -1.362 119.713 121.223 -0.246 0.000 2.240 225 L HA -0.033 4.296 4.340 -0.019 0.000 0.211 225 L C 2.401 179.156 176.870 -0.192 0.000 1.106 225 L CA 0.995 55.665 54.840 -0.283 0.000 0.793 225 L CB -1.098 40.702 42.059 -0.432 0.000 0.927 225 L HN -0.032 nan 8.230 nan 0.000 0.446 226 A N 0.238 122.978 122.820 -0.134 0.000 1.948 226 A HA -0.228 4.080 4.320 -0.019 0.000 0.220 226 A C 2.354 179.895 177.584 -0.072 0.000 1.177 226 A CA 2.468 54.453 52.037 -0.087 0.000 0.636 226 A CB -0.888 18.081 19.000 -0.050 0.000 0.815 226 A HN 0.376 nan 8.150 nan 0.000 0.449 227 T N -0.696 113.821 114.554 -0.062 0.000 2.788 227 T HA -0.125 4.213 4.350 -0.019 0.000 0.268 227 T C 1.991 176.654 174.700 -0.062 0.000 1.044 227 T CA 1.867 63.940 62.100 -0.045 0.000 1.139 227 T CB -0.112 68.742 68.868 -0.022 0.000 0.867 227 T HN 0.587 nan 8.240 nan 0.000 0.454 228 K N 1.208 121.554 120.400 -0.091 0.000 2.098 228 K HA 0.095 4.404 4.320 -0.019 0.000 0.203 228 K C 2.682 179.228 176.600 -0.089 0.000 1.051 228 K CA 1.153 57.385 56.287 -0.092 0.000 0.957 228 K CB -0.368 32.059 32.500 -0.123 0.000 0.738 228 K HN 0.171 nan 8.250 nan 0.000 0.447 229 R N 1.353 121.788 120.500 -0.108 0.000 2.091 229 R HA -0.029 4.299 4.340 -0.019 0.000 0.238 229 R C 2.134 178.398 176.300 -0.060 0.000 1.136 229 R CA 1.864 57.911 56.100 -0.089 0.000 0.959 229 R CB -1.244 28.999 30.300 -0.096 0.000 0.856 229 R HN 0.138 nan 8.270 nan 0.000 0.437 230 R N -0.886 119.581 120.500 -0.055 0.000 2.323 230 R HA 0.034 4.362 4.340 -0.019 0.000 0.198 230 R C 1.310 177.589 176.300 -0.034 0.000 0.988 230 R CA 0.893 56.968 56.100 -0.041 0.000 1.041 230 R CB 0.166 30.443 30.300 -0.038 0.000 0.926 230 R HN 0.760 nan 8.270 nan 0.000 0.476 231 G N -0.937 107.841 108.800 -0.036 0.000 2.278 231 G HA2 -0.211 3.738 3.960 -0.019 0.000 0.210 231 G HA3 -0.211 3.738 3.960 -0.019 0.000 0.210 231 G C 0.575 175.459 174.900 -0.026 0.000 1.000 231 G CA -0.203 44.881 45.100 -0.027 0.000 0.635 231 G HN 0.583 nan 8.290 nan 0.000 0.495 232 G N 0.006 108.787 108.800 -0.031 0.000 2.631 232 G HA2 0.502 4.450 3.960 -0.019 0.000 0.271 232 G HA3 0.502 4.450 3.960 -0.019 0.000 0.271 232 G C 0.154 175.034 174.900 -0.033 0.000 1.302 232 G CA -0.312 44.770 45.100 -0.030 0.000 1.002 232 G HN 0.389 nan 8.290 nan 0.000 0.519 233 R N -1.241 119.237 120.500 -0.035 0.000 2.643 233 R HA 0.518 4.847 4.340 -0.019 0.000 0.272 233 R C -1.151 175.118 176.300 -0.051 0.000 0.995 233 R CA -0.834 55.243 56.100 -0.039 0.000 1.032 233 R CB 1.590 31.867 30.300 -0.038 0.000 1.126 233 R HN 0.303 nan 8.270 nan 0.000 0.505 234 L N 1.189 122.383 121.223 -0.048 0.000 2.381 234 L HA 0.412 4.741 4.340 -0.019 0.000 0.274 234 L C -1.248 175.588 176.870 -0.056 0.000 0.988 234 L CA -0.655 54.150 54.840 -0.058 0.000 0.824 234 L CB 2.108 44.138 42.059 -0.048 0.000 1.263 234 L HN 0.264 nan 8.230 nan 0.000 0.410 235 V N 6.403 126.269 119.914 -0.079 0.000 2.459 235 V HA 0.531 4.639 4.120 -0.019 0.000 0.295 235 V C -0.071 175.980 176.094 -0.072 0.000 1.029 235 V CA -0.442 61.813 62.300 -0.076 0.000 0.874 235 V CB 1.711 33.474 31.823 -0.100 0.000 0.985 235 V HN 0.600 nan 8.190 nan 0.000 0.438 236 I N 4.819 125.350 120.570 -0.064 0.000 2.389 236 I HA 0.486 4.645 4.170 -0.019 0.000 0.288 236 I C -0.773 175.283 176.117 -0.101 0.000 0.999 236 I CA -0.744 60.513 61.300 -0.072 0.000 1.129 236 I CB 2.041 40.000 38.000 -0.068 0.000 1.288 236 I HN 0.286 nan 8.210 nan 0.000 0.444 237 V N 5.568 125.430 119.914 -0.085 0.000 2.350 237 V HA 0.534 4.642 4.120 -0.019 0.000 0.285 237 V C -0.556 175.461 176.094 -0.128 0.000 1.014 237 V CA -0.511 61.728 62.300 -0.101 0.000 0.831 237 V CB 1.304 33.107 31.823 -0.033 0.000 1.000 237 V HN 0.778 nan 8.190 nan 0.000 0.433 238 N N 2.700 121.265 118.700 -0.226 0.000 2.516 238 N HA 0.442 5.171 4.740 -0.019 0.000 0.268 238 N C 0.223 175.561 175.510 -0.287 0.000 1.096 238 N CA -0.676 52.244 53.050 -0.216 0.000 0.954 238 N CB 1.923 40.299 38.487 -0.184 0.000 1.676 238 N HN 0.381 nan 8.380 nan 0.000 0.490 239 L N 0.744 121.827 121.223 -0.234 0.000 2.027 239 L HA 0.036 4.364 4.340 -0.019 0.000 0.206 239 L C 0.906 177.698 176.870 -0.130 0.000 1.074 239 L CA 1.155 55.825 54.840 -0.284 0.000 0.745 239 L CB -0.194 41.615 42.059 -0.417 0.000 0.898 239 L HN 0.550 nan 8.230 nan 0.000 0.433 240 Q N -0.234 119.502 119.800 -0.106 0.000 2.382 240 Q HA 0.180 4.508 4.340 -0.019 0.000 0.229 240 Q C -2.128 173.893 176.000 0.035 0.000 1.006 240 Q CA -1.958 53.827 55.803 -0.030 0.000 0.916 240 Q CB 0.300 29.020 28.738 -0.029 0.000 1.235 240 Q HN -0.023 nan 8.270 nan 0.000 0.512 241 P HA -0.070 nan 4.420 nan 0.000 0.269 241 P C -0.778 176.517 177.300 -0.008 0.000 1.217 241 P CA 0.179 63.315 63.100 0.060 0.000 0.783 241 P CB 0.482 32.204 31.700 0.037 0.000 0.898 242 T N -2.528 112.008 114.554 -0.031 0.000 2.916 242 T HA 0.343 4.682 4.350 -0.019 0.000 0.292 242 T C 0.990 175.644 174.700 -0.077 0.000 1.064 242 T CA -0.894 61.174 62.100 -0.054 0.000 1.011 242 T CB 1.514 70.347 68.868 -0.059 0.000 1.152 242 T HN 0.292 nan 8.240 nan 0.000 0.510 243 K N -0.350 119.957 120.400 -0.155 0.000 2.113 243 K HA -0.175 4.133 4.320 -0.019 0.000 0.208 243 K C 0.862 177.331 176.600 -0.218 0.000 1.047 243 K CA 1.515 57.651 56.287 -0.252 0.000 0.928 243 K CB -0.187 32.039 32.500 -0.456 0.000 0.716 243 K HN 0.649 nan 8.250 nan 0.000 0.446 244 H N 0.386 119.468 119.070 0.019 0.000 2.507 244 H HA 0.083 4.638 4.556 -0.003 0.000 0.294 244 H C 0.525 175.841 175.328 -0.020 0.000 1.064 244 H CA -0.076 56.004 56.048 0.054 0.000 1.138 244 H CB 0.448 30.285 29.762 0.126 0.000 1.515 244 H HN 0.270 nan 8.280 nan 0.000 0.547 245 D N 1.330 121.746 120.400 0.028 0.000 2.133 245 D HA -0.202 4.426 4.640 -0.019 0.000 0.195 245 D C 2.286 178.558 176.300 -0.047 0.000 0.997 245 D CA 1.138 55.134 54.000 -0.007 0.000 0.840 245 D CB 0.003 40.799 40.800 -0.008 0.000 0.947 245 D HN 0.569 nan 8.370 nan 0.000 0.452 246 R N 0.305 120.721 120.500 -0.139 0.000 2.170 246 R HA -0.158 4.170 4.340 -0.019 0.000 0.242 246 R C 1.442 177.595 176.300 -0.245 0.000 1.145 246 R CA 1.364 57.326 56.100 -0.231 0.000 0.984 246 R CB -0.674 29.419 30.300 -0.345 0.000 0.869 246 R HN 0.367 nan 8.270 nan 0.000 0.455 247 H N 0.414 119.496 119.070 0.019 0.000 2.563 247 H HA 0.326 4.870 4.556 -0.020 0.000 0.264 247 H C 0.565 175.879 175.328 -0.024 0.000 0.957 247 H CA 0.371 56.410 56.048 -0.015 0.000 1.173 247 H CB 0.108 29.838 29.762 -0.052 0.000 1.420 247 H HN 0.336 nan 8.280 nan 0.000 0.551 248 A N 1.414 124.274 122.820 0.067 0.000 2.477 248 A HA 0.016 4.324 4.320 -0.019 0.000 0.246 248 A C 0.906 178.498 177.584 0.014 0.000 1.078 248 A CA -0.196 51.856 52.037 0.026 0.000 0.770 248 A CB 0.405 19.406 19.000 0.002 0.000 1.011 248 A HN 0.232 nan 8.150 nan 0.000 0.494 249 D N 0.210 120.612 120.400 0.002 0.000 2.249 249 D HA 0.064 4.693 4.640 -0.019 0.000 0.205 249 D C -0.201 176.098 176.300 -0.001 0.000 0.962 249 D CA 1.093 55.093 54.000 0.000 0.000 0.860 249 D CB 0.256 41.051 40.800 -0.008 0.000 0.955 249 D HN 0.352 nan 8.370 nan 0.000 0.505 250 L N 0.330 121.547 121.223 -0.010 0.000 2.505 250 L HA 0.412 4.740 4.340 -0.019 0.000 0.266 250 L C -1.413 175.445 176.870 -0.019 0.000 0.954 250 L CA -0.675 54.160 54.840 -0.009 0.000 0.852 250 L CB 2.140 44.189 42.059 -0.016 0.000 1.282 250 L HN -0.347 nan 8.230 nan 0.000 0.403 251 R N 4.990 125.485 120.500 -0.009 0.000 2.476 251 R HA 0.767 5.096 4.340 -0.019 0.000 0.305 251 R C -1.887 174.399 176.300 -0.023 0.000 0.965 251 R CA -0.386 55.694 56.100 -0.034 0.000 0.867 251 R CB 1.044 31.338 30.300 -0.010 0.000 1.176 251 R HN 0.685 nan 8.270 nan 0.000 0.447 252 I N 3.938 124.457 120.570 -0.085 0.000 2.433 252 I HA 0.334 4.492 4.170 -0.019 0.000 0.292 252 I C -0.195 175.826 176.117 -0.161 0.000 1.001 252 I CA -0.781 60.490 61.300 -0.047 0.000 1.119 252 I CB 1.866 39.856 38.000 -0.017 0.000 1.289 252 I HN 0.476 nan 8.210 nan 0.000 0.438 253 H N 5.081 124.122 119.070 -0.048 0.000 2.691 253 H HA 0.614 5.135 4.556 -0.057 0.000 0.281 253 H C -0.088 175.168 175.328 -0.120 0.000 1.121 253 H CA -0.229 55.745 56.048 -0.123 0.000 1.254 253 H CB 1.470 31.146 29.762 -0.144 0.000 1.390 253 H HN 0.869 nan 8.280 nan 0.000 0.491 254 G N 1.819 110.573 108.800 -0.075 0.000 2.576 254 G HA2 0.218 4.166 3.960 -0.019 0.000 0.290 254 G HA3 0.218 4.166 3.960 -0.019 0.000 0.290 254 G C -1.724 173.122 174.900 -0.089 0.000 1.442 254 G CA -0.812 44.279 45.100 -0.016 0.000 0.792 254 G HN 0.263 nan 8.290 nan 0.000 0.491 255 Y N 0.164 120.509 120.300 0.076 0.000 2.526 255 Y HA 0.229 4.783 4.550 0.007 0.000 0.330 255 Y C 1.755 177.668 175.900 0.021 0.000 1.156 255 Y CA 0.413 58.540 58.100 0.045 0.000 1.419 255 Y CB 1.736 40.233 38.460 0.063 0.000 1.250 255 Y HN 0.287 nan 8.280 nan 0.000 0.540 256 V N 2.667 122.660 119.914 0.132 0.000 2.427 256 V HA -0.244 3.864 4.120 -0.019 0.000 0.248 256 V C 1.290 177.422 176.094 0.063 0.000 1.051 256 V CA 2.303 64.642 62.300 0.066 0.000 1.048 256 V CB -0.142 31.692 31.823 0.018 0.000 0.666 256 V HN 0.866 nan 8.190 nan 0.000 0.456 257 D N -0.138 120.307 120.400 0.074 0.000 2.097 257 D HA -0.210 4.419 4.640 -0.019 0.000 0.195 257 D C 2.104 178.434 176.300 0.050 0.000 0.989 257 D CA 1.879 55.903 54.000 0.040 0.000 0.827 257 D CB -0.178 40.637 40.800 0.024 0.000 0.966 257 D HN 0.726 nan 8.370 nan 0.000 0.456 258 E N 0.357 120.610 120.200 0.089 0.000 2.077 258 E HA -0.139 4.199 4.350 -0.019 0.000 0.193 258 E C 2.063 178.713 176.600 0.083 0.000 0.989 258 E CA 0.839 57.291 56.400 0.086 0.000 0.800 258 E CB 0.115 29.895 29.700 0.134 0.000 0.746 258 E HN -0.001 nan 8.360 nan 0.000 0.452 259 V N 1.122 121.093 119.914 0.095 0.000 2.287 259 V HA -0.285 3.823 4.120 -0.019 0.000 0.248 259 V C 2.463 178.595 176.094 0.063 0.000 1.053 259 V CA 1.689 64.038 62.300 0.083 0.000 1.027 259 V CB -0.377 31.489 31.823 0.073 0.000 0.646 259 V HN 0.438 nan 8.190 nan 0.000 0.447 260 M N -0.840 118.788 119.600 0.045 0.000 2.288 260 M HA -0.074 4.394 4.480 -0.019 0.000 0.266 260 M C 2.268 178.574 176.300 0.009 0.000 1.072 260 M CA 1.510 56.824 55.300 0.022 0.000 1.132 260 M CB -1.498 31.099 32.600 -0.004 0.000 1.386 260 M HN 0.363 nan 8.290 nan 0.000 0.432 261 T N 0.638 115.198 114.554 0.010 0.000 2.708 261 T HA -0.114 4.224 4.350 -0.019 0.000 0.266 261 T C 2.018 176.707 174.700 -0.018 0.000 1.037 261 T CA 1.287 63.386 62.100 -0.002 0.000 1.146 261 T CB -0.119 68.750 68.868 0.001 0.000 0.865 261 T HN 0.370 nan 8.240 nan 0.000 0.435 262 R N 0.276 120.772 120.500 -0.007 0.000 2.075 262 R HA 0.005 4.334 4.340 -0.019 0.000 0.232 262 R C 2.406 178.682 176.300 -0.040 0.000 1.126 262 R CA 0.968 57.038 56.100 -0.050 0.000 0.963 262 R CB -0.591 29.733 30.300 0.039 0.000 0.858 262 R HN 0.237 nan 8.270 nan 0.000 0.435 263 L N 0.725 121.976 121.223 0.047 0.000 2.017 263 L HA -0.173 4.155 4.340 -0.019 0.000 0.208 263 L C 2.067 178.932 176.870 -0.008 0.000 1.073 263 L CA 1.857 56.728 54.840 0.053 0.000 0.745 263 L CB -0.349 41.723 42.059 0.022 0.000 0.894 263 L HN 0.110 nan 8.230 nan 0.000 0.432 264 M N -0.655 118.932 119.600 -0.021 0.000 2.108 264 M HA -0.211 4.257 4.480 -0.019 0.000 0.261 264 M C 2.458 178.753 176.300 -0.007 0.000 1.066 264 M CA 1.685 56.973 55.300 -0.021 0.000 1.107 264 M CB -1.438 31.153 32.600 -0.015 0.000 1.356 264 M HN 0.256 nan 8.290 nan 0.000 0.406 265 K N -0.516 119.859 120.400 -0.041 0.000 2.044 265 K HA -0.179 4.129 4.320 -0.019 0.000 0.210 265 K C 2.006 178.611 176.600 0.008 0.000 1.049 265 K CA 1.521 57.775 56.287 -0.055 0.000 0.927 265 K CB -0.815 31.599 32.500 -0.143 0.000 0.713 265 K HN 0.497 nan 8.250 nan 0.000 0.443 266 H N -0.019 119.119 119.070 0.113 0.000 2.387 266 H HA 0.013 4.556 4.556 -0.021 0.000 0.299 266 H C 2.018 177.461 175.328 0.192 0.000 1.099 266 H CA 1.787 57.954 56.048 0.199 0.000 1.315 266 H CB -0.256 29.607 29.762 0.169 0.000 1.380 266 H HN 0.229 nan 8.280 nan 0.000 0.513 267 L N -0.244 121.045 121.223 0.110 0.000 2.599 267 L HA 0.103 4.431 4.340 -0.019 0.000 0.230 267 L C 1.420 178.427 176.870 0.229 0.000 1.141 267 L CA 0.453 55.352 54.840 0.099 0.000 0.877 267 L CB -0.103 41.866 42.059 -0.150 0.000 1.009 267 L HN 0.304 nan 8.230 nan 0.000 0.447 268 G N 0.992 109.907 108.800 0.193 0.000 2.249 268 G HA2 -0.286 3.663 3.960 -0.019 0.000 0.273 268 G HA3 -0.286 3.663 3.960 -0.019 0.000 0.273 268 G C 0.016 174.975 174.900 0.098 0.000 1.036 268 G CA 0.149 45.338 45.100 0.148 0.000 0.824 268 G HN 0.289 nan 8.290 nan 0.000 0.504 269 L N -0.715 120.549 121.223 0.068 0.000 2.331 269 L HA 0.609 4.938 4.340 -0.019 0.000 0.275 269 L C 0.618 177.506 176.870 0.029 0.000 1.022 269 L CA -1.003 53.864 54.840 0.045 0.000 0.812 269 L CB 1.460 43.537 42.059 0.029 0.000 1.257 269 L HN 0.137 nan 8.230 nan 0.000 0.435 270 E N 1.644 121.860 120.200 0.027 0.000 2.319 270 E HA 0.406 4.745 4.350 -0.019 0.000 0.268 270 E C -0.841 175.770 176.600 0.019 0.000 1.050 270 E CA -0.588 55.826 56.400 0.022 0.000 0.878 270 E CB 1.822 31.536 29.700 0.024 0.000 1.066 270 E HN 0.371 nan 8.360 nan 0.000 0.406 271 I N 4.651 125.232 120.570 0.018 0.000 2.352 271 I HA 0.158 4.316 4.170 -0.019 0.000 0.290 271 I C -1.807 174.331 176.117 0.035 0.000 1.036 271 I CA -1.825 59.488 61.300 0.022 0.000 1.336 271 I CB 0.535 38.545 38.000 0.017 0.000 1.407 271 I HN 0.278 nan 8.210 nan 0.000 0.497 272 P HA 0.199 nan 4.420 nan 0.000 0.274 272 P C -0.640 176.711 177.300 0.084 0.000 1.231 272 P CA -0.503 62.630 63.100 0.056 0.000 0.790 272 P CB 0.769 32.503 31.700 0.057 0.000 0.951 273 A N 1.941 124.808 122.820 0.078 0.000 2.462 273 A HA 0.167 4.476 4.320 -0.019 0.000 0.243 273 A C -0.694 176.991 177.584 0.168 0.000 1.076 273 A CA -0.319 51.779 52.037 0.101 0.000 0.773 273 A CB -0.305 18.726 19.000 0.052 0.000 1.010 273 A HN 0.676 nan 8.150 nan 0.000 0.493 274 W N 2.501 123.797 121.300 -0.008 0.000 2.316 274 W HA 0.428 5.080 4.660 -0.014 0.000 0.308 274 W C -0.440 176.069 176.519 -0.016 0.000 1.106 274 W CA -0.563 56.774 57.345 -0.014 0.000 1.262 274 W CB 1.226 30.675 29.460 -0.019 0.000 1.233 274 W HN 0.642 nan 8.180 nan 0.000 0.447 275 D N 5.138 125.238 120.400 -0.500 0.000 3.163 275 D HA 0.341 4.970 4.640 -0.019 0.000 0.284 275 D C 0.579 176.381 176.300 -0.830 0.000 1.368 275 D CA 0.833 54.526 54.000 -0.511 0.000 0.895 275 D CB -0.177 40.461 40.800 -0.270 0.000 1.061 275 D HN 0.708 nan 8.370 nan 0.000 0.496 276 G N 2.069 109.886 108.800 -1.638 0.000 2.746 276 G HA2 -0.189 3.759 3.960 -0.019 0.000 0.685 276 G HA3 -0.189 3.759 3.960 -0.019 0.000 0.685 276 G C -2.776 171.499 174.900 -1.042 0.000 1.350 276 G CA -1.062 43.185 45.100 -1.422 0.000 0.837 276 G HN 0.150 nan 8.290 nan 0.000 0.564 277 P HA 0.356 nan 4.420 nan 0.000 0.271 277 P C -0.279 177.008 177.300 -0.022 0.000 1.220 277 P CA 0.325 63.483 63.100 0.096 0.000 0.768 277 P CB 0.626 32.386 31.700 0.100 0.000 0.848 278 R N 1.782 122.316 120.500 0.056 0.000 2.538 278 R HA 0.461 4.789 4.340 -0.019 0.000 0.292 278 R C -1.018 175.307 176.300 0.042 0.000 1.008 278 R CA -0.976 55.133 56.100 0.014 0.000 0.896 278 R CB 2.179 32.475 30.300 -0.007 0.000 1.187 278 R HN 0.216 nan 8.270 nan 0.000 0.440 279 V N 4.602 124.527 119.914 0.018 0.000 2.364 279 V HA 0.324 4.433 4.120 -0.019 0.000 0.272 279 V C -0.507 175.594 176.094 0.012 0.000 1.036 279 V CA -0.713 61.600 62.300 0.021 0.000 0.880 279 V CB 1.253 33.085 31.823 0.015 0.000 0.991 279 V HN 0.484 nan 8.190 nan 0.000 0.460 280 L N 4.305 125.536 121.223 0.013 0.000 2.305 280 L HA 0.565 4.893 4.340 -0.019 0.000 0.284 280 L C 1.091 177.954 176.870 -0.011 0.000 1.013 280 L CA 0.399 55.234 54.840 -0.010 0.000 0.819 280 L CB 1.493 43.535 42.059 -0.029 0.000 1.227 280 L HN 0.534 nan 8.230 nan 0.000 0.417 281 E N 3.854 124.045 120.200 -0.015 0.000 2.112 281 E HA 0.069 4.407 4.350 -0.019 0.000 0.190 281 E C -0.034 176.553 176.600 -0.023 0.000 0.979 281 E CA 0.918 57.310 56.400 -0.013 0.000 0.814 281 E CB 0.200 29.893 29.700 -0.013 0.000 0.762 281 E HN 0.571 nan 8.360 nan 0.000 0.460 282 R N -0.285 120.193 120.500 -0.036 0.000 2.621 282 R HA 0.580 4.909 4.340 -0.019 0.000 0.292 282 R C -0.669 175.587 176.300 -0.073 0.000 0.969 282 R CA -0.533 55.540 56.100 -0.044 0.000 0.887 282 R CB 2.141 32.425 30.300 -0.027 0.000 1.180 282 R HN -0.047 nan 8.270 nan 0.000 0.450 283 A N 3.549 126.315 122.820 -0.090 0.000 2.407 283 A HA 0.361 4.669 4.320 -0.019 0.000 0.248 283 A C -0.123 177.415 177.584 -0.077 0.000 1.082 283 A CA -0.195 51.769 52.037 -0.121 0.000 0.785 283 A CB 0.341 19.259 19.000 -0.136 0.000 1.020 283 A HN 0.603 nan 8.150 nan 0.000 0.489 284 L N 1.689 122.864 121.223 -0.080 0.000 2.365 284 L HA 0.441 4.769 4.340 -0.019 0.000 0.267 284 L C -1.778 175.066 176.870 -0.043 0.000 1.033 284 L CA -2.037 52.772 54.840 -0.052 0.000 0.802 284 L CB 0.952 42.982 42.059 -0.048 0.000 1.267 284 L HN 0.508 nan 8.230 nan 0.000 0.457 285 P HA 0.170 nan 4.420 nan 0.000 0.272 285 P C -2.571 174.718 177.300 -0.019 0.000 1.230 285 P CA -0.993 62.096 63.100 -0.018 0.000 0.788 285 P CB -0.491 31.202 31.700 -0.011 0.000 0.949 286 P HA 0.049 nan 4.420 nan 0.000 0.264 286 P C -0.108 177.191 177.300 -0.002 0.000 1.193 286 P CA 0.466 63.563 63.100 -0.005 0.000 0.763 286 P CB 0.207 31.912 31.700 0.008 0.000 0.810 287 L N 5.345 126.566 121.223 -0.003 0.000 2.472 287 L HA 0.239 4.567 4.340 -0.019 0.000 0.260 287 L C -1.702 175.176 176.870 0.014 0.000 1.209 287 L CA -1.908 52.933 54.840 0.003 0.000 0.817 287 L CB -0.514 41.545 42.059 0.001 0.000 1.106 287 L HN 0.231 nan 8.230 nan 0.000 0.479 288 P HA 0.197 nan 4.420 nan 0.000 0.271 288 P C -1.283 176.040 177.300 0.038 0.000 1.218 288 P CA -0.289 62.828 63.100 0.027 0.000 0.780 288 P CB 0.577 32.291 31.700 0.023 0.000 0.901 289 R N 1.126 121.658 120.500 0.052 0.000 2.808 289 R HA 0.755 5.083 4.340 -0.019 0.000 0.272 289 R C -2.817 173.535 176.300 0.087 0.000 0.995 289 R CA -2.145 54.000 56.100 0.074 0.000 0.917 289 R CB -0.376 29.979 30.300 0.091 0.000 1.217 289 R HN 0.143 nan 8.270 nan 0.000 0.471 290 P HA 0.151 nan 4.420 nan 0.000 0.268 290 P C -2.327 175.033 177.300 0.100 0.000 1.208 290 P CA -0.765 62.400 63.100 0.107 0.000 0.777 290 P CB -0.004 31.781 31.700 0.142 0.000 0.875 291 P HA 0.045 nan 4.420 nan 0.000 0.270 291 P C -0.545 176.699 177.300 -0.092 0.000 1.223 291 P CA -0.025 63.070 63.100 -0.007 0.000 0.785 291 P CB 0.276 31.963 31.700 -0.022 0.000 0.923 292 T N 2.826 117.253 114.554 -0.211 0.000 2.907 292 T HA 0.325 4.664 4.350 -0.019 0.000 0.298 292 T C -1.854 172.526 174.700 -0.534 0.000 1.017 292 T CA -0.585 61.165 62.100 -0.584 0.000 1.118 292 T CB -0.451 68.133 68.868 -0.473 0.000 0.948 292 T HN 0.380 nan 8.240 nan 0.000 0.531 293 P HA 0.267 nan 4.420 nan 0.000 0.274 293 P C -0.533 176.599 177.300 -0.280 0.000 1.256 293 P CA -0.706 62.151 63.100 -0.405 0.000 0.795 293 P CB 0.473 31.959 31.700 -0.356 0.000 1.038 294 K N 1.232 121.559 120.400 -0.122 0.000 2.315 294 K HA 0.258 4.566 4.320 -0.019 0.000 0.291 294 K C -0.092 176.499 176.600 -0.014 0.000 1.074 294 K CA -0.075 56.173 56.287 -0.065 0.000 0.936 294 K CB -0.248 32.235 32.500 -0.029 0.000 1.049 294 K HN 0.323 nan 8.250 nan 0.000 0.471 295 L N 0.000 121.210 121.223 -0.021 0.000 2.949 295 L HA 0.000 4.328 4.340 -0.019 0.000 0.249 295 L CA 0.000 54.863 54.840 0.039 0.000 0.813 295 L CB 0.000 42.064 42.059 0.008 0.000 0.961 295 L HN 0.000 nan 8.230 nan 0.000 0.502