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 3gh0_1_A DATA FIRST_RESID 3 DATA SEQUENCE LXXXELPRXX XXXXXXXXXX XXXPPHGELQ YLGQIQHILR CGVRKDDRTG DATA SEQUENCE TGTLSVFGMQ ARYSLRDEFP LLTTKRVFWK GVLEELLWFI KGSTNAKELS DATA SEQUENCE SKGVKXXXXX GSRDFLDSLG FSTREEGDLG PVYGFQWRHF GAEYRDMESD DATA SEQUENCE YSGQGVDQLQ RVIDTIKTNP DDRRIIMCAW NPRDLPLMAL PPCHALCQFY DATA SEQUENCE VVNSELSCQL YQRSGDMGLG VPFNIASYAL LTYMIAHITG LKPGDFIHTL DATA SEQUENCE GDAHIYLNHI EPLKIQLQRE PRPFPKLRIL RKVEKIDDFK AEDFQIEGYN DATA SEQUENCE PHPTIKM 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 3 L HA 0.000 nan 4.340 nan 0.000 0.249 3 L C 0.000 176.718 176.870 -0.254 0.000 1.165 3 L CA 0.000 54.594 54.840 -0.410 0.000 0.813 3 L CB 0.000 41.937 42.059 -0.204 0.000 0.961 8 L N 0.003 121.183 121.223 -0.072 0.000 2.400 8 L HA 0.878 5.218 4.340 -0.001 0.000 0.261 8 L C -2.593 173.924 176.870 -0.588 0.000 1.554 8 L CA 0.068 54.855 54.840 -0.089 0.000 0.774 8 L CB 0.748 42.856 42.059 0.081 0.000 0.964 8 L HN 1.074 nan 8.230 nan 0.000 0.524 9 P HA 1.037 nan 4.420 nan 0.000 0.349 9 P C -0.966 176.664 177.300 0.550 0.000 1.466 9 P CA 0.608 63.830 63.100 0.203 0.000 1.360 9 P CB 2.358 34.281 31.700 0.371 0.000 2.250 27 P HA 0.225 nan 4.420 nan 0.000 0.275 27 P C -0.125 177.217 177.300 0.069 0.000 1.227 27 P CA -0.003 63.123 63.100 0.043 0.000 0.781 27 P CB 0.375 32.093 31.700 0.030 0.000 0.906 28 H N 1.074 120.130 119.070 -0.023 0.000 3.094 28 H HA -0.018 4.538 4.556 -0.001 0.000 0.320 28 H C 1.693 177.019 175.328 -0.004 0.000 1.000 28 H CA 1.227 57.243 56.048 -0.054 0.000 1.413 28 H CB 0.738 30.429 29.762 -0.118 0.000 1.405 28 H HN 0.695 nan 8.280 nan 0.000 0.586 29 G N 3.803 112.701 108.800 0.164 0.000 2.450 29 G HA2 -0.290 3.670 3.960 -0.001 0.000 0.220 29 G HA3 -0.290 3.670 3.960 -0.001 0.000 0.220 29 G C 1.347 176.531 174.900 0.472 0.000 1.130 29 G CA 0.789 46.055 45.100 0.277 0.000 0.760 29 G HN 0.784 nan 8.290 nan 0.000 0.557 30 E N -0.036 120.571 120.200 0.679 0.000 2.338 30 E HA 0.008 4.357 4.350 -0.001 0.000 0.197 30 E C 2.318 179.113 176.600 0.326 0.000 1.007 30 E CA 0.040 56.771 56.400 0.551 0.000 0.849 30 E CB -0.188 29.675 29.700 0.273 0.000 0.774 30 E HN 0.489 nan 8.360 nan 0.000 0.506 31 L N 0.534 121.877 121.223 0.199 0.000 2.187 31 L HA -0.235 4.105 4.340 -0.001 0.000 0.213 31 L C 2.486 179.422 176.870 0.110 0.000 1.100 31 L CA 1.183 56.089 54.840 0.110 0.000 0.765 31 L CB -0.334 41.761 42.059 0.061 0.000 0.904 31 L HN 0.230 nan 8.230 nan 0.000 0.437 32 Q N -1.085 118.791 119.800 0.128 0.000 2.016 32 Q HA -0.255 4.085 4.340 -0.001 0.000 0.200 32 Q C 2.126 178.222 176.000 0.161 0.000 0.978 32 Q CA 1.989 57.840 55.803 0.079 0.000 0.833 32 Q CB -0.383 28.344 28.738 -0.018 0.000 0.895 32 Q HN 0.444 nan 8.270 nan 0.000 0.427 33 Y N 1.490 121.913 120.300 0.204 0.000 2.081 33 Y HA -0.273 4.277 4.550 -0.000 0.000 0.280 33 Y C 1.816 177.786 175.900 0.118 0.000 1.163 33 Y CA 1.643 59.865 58.100 0.203 0.000 1.135 33 Y CB -0.247 38.383 38.460 0.283 0.000 0.970 33 Y HN 0.015 nan 8.280 nan 0.000 0.498 34 L N -0.598 120.681 121.223 0.093 0.000 2.083 34 L HA -0.143 4.197 4.340 -0.001 0.000 0.209 34 L C 2.755 179.582 176.870 -0.071 0.000 1.083 34 L CA 1.216 56.039 54.840 -0.028 0.000 0.752 34 L CB -1.256 40.844 42.059 0.068 0.000 0.899 34 L HN 0.397 nan 8.230 nan 0.000 0.433 35 G N -0.830 107.955 108.800 -0.026 0.000 2.432 35 G HA2 -0.234 3.726 3.960 -0.001 0.000 0.219 35 G HA3 -0.234 3.726 3.960 -0.001 0.000 0.219 35 G C 1.538 176.418 174.900 -0.034 0.000 1.135 35 G CA 0.339 45.422 45.100 -0.027 0.000 0.767 35 G HN 0.391 nan 8.290 nan 0.000 0.550 36 Q N -0.408 119.348 119.800 -0.074 0.000 2.079 36 Q HA -0.010 4.330 4.340 -0.001 0.000 0.200 36 Q C 2.615 178.559 176.000 -0.094 0.000 0.974 36 Q CA 0.707 56.471 55.803 -0.065 0.000 0.840 36 Q CB -0.125 28.556 28.738 -0.095 0.000 0.898 36 Q HN 0.355 nan 8.270 nan 0.000 0.430 37 I N 0.993 121.424 120.570 -0.232 0.000 2.127 37 I HA -0.310 3.859 4.170 -0.001 0.000 0.241 37 I C 2.470 178.535 176.117 -0.087 0.000 1.075 37 I CA 1.634 62.812 61.300 -0.204 0.000 1.334 37 I CB -1.230 36.597 38.000 -0.287 0.000 1.040 37 I HN 0.386 nan 8.210 nan 0.000 0.405 38 Q N -0.062 119.703 119.800 -0.058 0.000 2.096 38 Q HA -0.295 4.044 4.340 -0.001 0.000 0.204 38 Q C 2.381 178.392 176.000 0.017 0.000 0.982 38 Q CA 2.026 57.819 55.803 -0.016 0.000 0.850 38 Q CB -0.191 28.544 28.738 -0.005 0.000 0.901 38 Q HN 0.546 nan 8.270 nan 0.000 0.422 39 H N 0.072 119.105 119.070 -0.062 0.000 2.353 39 H HA -0.072 4.483 4.556 -0.001 0.000 0.300 39 H C 1.747 177.050 175.328 -0.043 0.000 1.090 39 H CA 2.031 58.050 56.048 -0.049 0.000 1.327 39 H CB -0.161 29.569 29.762 -0.053 0.000 1.383 39 H HN 0.289 nan 8.280 nan 0.000 0.508 40 I N -0.199 120.296 120.570 -0.124 0.000 2.252 40 I HA -0.239 3.931 4.170 -0.001 0.000 0.245 40 I C 2.237 178.271 176.117 -0.138 0.000 1.102 40 I CA 0.848 62.047 61.300 -0.167 0.000 1.385 40 I CB -0.217 37.734 38.000 -0.081 0.000 1.064 40 I HN 0.247 nan 8.210 nan 0.000 0.414 41 L N 0.164 121.334 121.223 -0.088 0.000 2.079 41 L HA -0.212 4.128 4.340 -0.001 0.000 0.210 41 L C 2.724 179.551 176.870 -0.071 0.000 1.081 41 L CA 1.522 56.326 54.840 -0.060 0.000 0.752 41 L CB -0.526 41.512 42.059 -0.035 0.000 0.896 41 L HN 0.219 nan 8.230 nan 0.000 0.433 42 R N -1.526 118.919 120.500 -0.091 0.000 2.100 42 R HA 0.008 4.347 4.340 -0.001 0.000 0.220 42 R C 1.857 178.088 176.300 -0.116 0.000 1.091 42 R CA 1.221 57.274 56.100 -0.079 0.000 0.986 42 R CB -0.018 30.256 30.300 -0.043 0.000 0.888 42 R HN 0.373 nan 8.270 nan 0.000 0.444 43 C N -0.895 118.269 119.300 -0.227 0.000 3.580 43 C HA 0.311 4.771 4.460 -0.001 0.000 0.337 43 C C 1.187 176.043 174.990 -0.224 0.000 1.412 43 C CA -0.892 57.976 59.018 -0.250 0.000 1.797 43 C CB 0.130 27.623 27.740 -0.410 0.000 2.470 43 C HN 0.443 nan 8.230 nan 0.000 0.691 44 G N 1.554 110.225 108.800 -0.215 0.000 2.554 44 G HA2 0.432 4.391 3.960 -0.001 0.000 0.238 44 G HA3 0.432 4.391 3.960 -0.001 0.000 0.238 44 G C -0.116 174.735 174.900 -0.082 0.000 1.259 44 G CA 0.493 45.514 45.100 -0.131 0.000 0.843 44 G HN 0.577 nan 8.290 nan 0.000 0.582 45 V N -0.226 119.654 119.914 -0.057 0.000 2.769 45 V HA 0.641 4.760 4.120 -0.001 0.000 0.312 45 V C 0.186 176.253 176.094 -0.046 0.000 1.058 45 V CA -1.769 60.504 62.300 -0.046 0.000 0.952 45 V CB 1.751 33.553 31.823 -0.036 0.000 1.019 45 V HN 0.617 nan 8.190 nan 0.000 0.445 46 R N 2.593 123.068 120.500 -0.043 0.000 2.484 46 R HA 0.346 4.685 4.340 -0.001 0.000 0.293 46 R C -0.299 175.970 176.300 -0.052 0.000 1.023 46 R CA 0.345 56.418 56.100 -0.045 0.000 1.037 46 R CB 0.044 30.324 30.300 -0.035 0.000 0.951 46 R HN 0.917 nan 8.270 nan 0.000 0.418 47 K N 2.025 122.384 120.400 -0.069 0.000 2.535 47 K HA 0.190 4.509 4.320 -0.001 0.000 0.251 47 K C -1.379 175.164 176.600 -0.096 0.000 0.942 47 K CA -0.655 55.585 56.287 -0.079 0.000 0.798 47 K CB 1.547 33.993 32.500 -0.089 0.000 1.267 47 K HN 0.281 nan 8.250 nan 0.000 0.434 48 D N 2.299 122.656 120.400 -0.071 0.000 2.264 48 D HA 0.083 4.723 4.640 -0.001 0.000 0.249 48 D C -0.240 176.018 176.300 -0.070 0.000 1.070 48 D CA 0.139 54.106 54.000 -0.055 0.000 0.912 48 D CB 1.277 42.062 40.800 -0.026 0.000 1.193 48 D HN 0.597 nan 8.370 nan 0.000 0.427 49 D N -0.914 119.461 120.400 -0.042 0.000 2.506 49 D HA 0.083 4.722 4.640 -0.001 0.000 0.272 49 D C 1.104 177.415 176.300 0.018 0.000 1.214 49 D CA -0.545 53.441 54.000 -0.023 0.000 1.067 49 D CB 0.591 41.416 40.800 0.042 0.000 1.117 49 D HN 0.386 nan 8.370 nan 0.000 0.578 50 R N -1.363 119.160 120.500 0.037 0.000 2.193 50 R HA -0.112 4.228 4.340 -0.001 0.000 0.229 50 R C 1.285 177.608 176.300 0.039 0.000 1.110 50 R CA 1.698 57.821 56.100 0.039 0.000 0.988 50 R CB -1.122 29.211 30.300 0.055 0.000 0.871 50 R HN 0.568 nan 8.270 nan 0.000 0.458 51 T N -3.616 110.967 114.554 0.048 0.000 3.086 51 T HA 0.281 4.630 4.350 -0.001 0.000 0.250 51 T C 1.281 176.000 174.700 0.033 0.000 1.074 51 T CA 0.179 62.303 62.100 0.039 0.000 0.988 51 T CB 0.573 69.464 68.868 0.039 0.000 0.988 51 T HN 0.484 nan 8.240 nan 0.000 0.530 52 G N 1.117 109.936 108.800 0.031 0.000 2.143 52 G HA2 -0.237 3.723 3.960 -0.001 0.000 0.248 52 G HA3 -0.237 3.723 3.960 -0.001 0.000 0.248 52 G C 0.076 174.996 174.900 0.033 0.000 0.991 52 G CA 0.188 45.301 45.100 0.022 0.000 0.689 52 G HN 0.699 nan 8.290 nan 0.000 0.522 53 T N 0.993 115.585 114.554 0.063 0.000 2.817 53 T HA 0.568 4.917 4.350 -0.001 0.000 0.293 53 T C 0.979 175.741 174.700 0.103 0.000 0.964 53 T CA 0.338 62.497 62.100 0.100 0.000 1.085 53 T CB 1.697 70.653 68.868 0.145 0.000 0.921 53 T HN 0.987 nan 8.240 nan 0.000 0.502 54 G N 2.266 111.108 108.800 0.069 0.000 2.432 54 G HA2 0.503 4.463 3.960 -0.001 0.000 0.257 54 G HA3 0.503 4.463 3.960 -0.001 0.000 0.257 54 G C 0.131 175.006 174.900 -0.042 0.000 1.238 54 G CA -0.442 44.661 45.100 0.006 0.000 0.838 54 G HN 0.825 nan 8.290 nan 0.000 0.547 55 T N -0.708 113.761 114.554 -0.141 0.000 2.901 55 T HA 0.658 5.008 4.350 -0.001 0.000 0.293 55 T C -0.402 174.227 174.700 -0.119 0.000 1.084 55 T CA -0.947 61.016 62.100 -0.228 0.000 1.008 55 T CB 1.507 70.124 68.868 -0.419 0.000 1.170 55 T HN 0.317 nan 8.240 nan 0.000 0.509 56 L N 2.013 123.184 121.223 -0.087 0.000 2.295 56 L HA 0.690 5.030 4.340 -0.001 0.000 0.285 56 L C 0.178 177.025 176.870 -0.038 0.000 1.035 56 L CA -0.727 54.079 54.840 -0.058 0.000 0.806 56 L CB 1.735 43.765 42.059 -0.048 0.000 1.214 56 L HN 0.868 nan 8.230 nan 0.000 0.426 57 S N 2.861 118.543 115.700 -0.030 0.000 2.547 57 S HA 0.773 5.242 4.470 -0.001 0.000 0.281 57 S C -0.914 173.696 174.600 0.016 0.000 1.118 57 S CA -0.607 57.602 58.200 0.015 0.000 0.947 57 S CB 1.732 64.932 63.200 0.000 0.000 1.053 57 S HN 0.389 nan 8.310 nan 0.000 0.482 58 V N 2.391 122.336 119.914 0.052 0.000 2.735 58 V HA 0.793 4.912 4.120 -0.001 0.000 0.310 58 V C -1.015 175.182 176.094 0.173 0.000 1.061 58 V CA -0.979 61.372 62.300 0.085 0.000 0.913 58 V CB 1.398 33.260 31.823 0.065 0.000 1.005 58 V HN 0.808 nan 8.190 nan 0.000 0.428 59 F N 3.455 123.409 119.950 0.007 0.000 2.415 59 F HA 0.829 5.355 4.527 -0.001 0.000 0.348 59 F C 0.643 176.444 175.800 0.002 0.000 1.119 59 F CA 0.356 58.358 58.000 0.003 0.000 1.069 59 F CB 0.949 39.954 39.000 0.008 0.000 1.124 59 F HN 1.405 nan 8.300 nan 0.000 0.472 60 G N 7.084 115.572 108.800 -0.521 0.000 3.269 60 G HA2 -0.064 3.895 3.960 -0.001 0.000 0.668 60 G HA3 -0.064 3.895 3.960 -0.001 0.000 0.668 60 G C -1.216 173.543 174.900 -0.235 0.000 1.100 60 G CA -0.394 44.426 45.100 -0.466 0.000 0.940 60 G HN 0.716 nan 8.290 nan 0.000 0.438 61 M N 1.177 120.634 119.600 -0.238 0.000 2.575 61 M HA 0.714 5.193 4.480 -0.001 0.000 0.284 61 M C -0.321 175.858 176.300 -0.201 0.000 1.253 61 M CA -0.847 54.345 55.300 -0.180 0.000 0.861 61 M CB 2.885 35.394 32.600 -0.151 0.000 1.733 61 M HN 0.636 nan 8.290 nan 0.000 0.462 62 Q N 0.781 120.483 119.800 -0.163 0.000 2.391 62 Q HA 0.832 5.172 4.340 -0.001 0.000 0.279 62 Q C -2.331 173.591 176.000 -0.130 0.000 1.028 62 Q CA -0.589 55.119 55.803 -0.159 0.000 0.836 62 Q CB 3.115 31.764 28.738 -0.150 0.000 1.414 62 Q HN 0.892 nan 8.270 nan 0.000 0.397 63 A N 2.712 125.461 122.820 -0.120 0.000 2.549 63 A HA 0.784 5.104 4.320 -0.001 0.000 0.297 63 A C -1.757 175.692 177.584 -0.224 0.000 1.061 63 A CA -0.670 51.280 52.037 -0.145 0.000 0.690 63 A CB 2.055 21.052 19.000 -0.006 0.000 1.287 63 A HN 0.688 nan 8.150 nan 0.000 0.402 64 R N 1.327 121.609 120.500 -0.364 0.000 2.480 64 R HA 0.615 4.955 4.340 -0.001 0.000 0.306 64 R C -2.083 173.945 176.300 -0.453 0.000 0.958 64 R CA -0.354 55.568 56.100 -0.298 0.000 0.861 64 R CB 1.005 31.185 30.300 -0.199 0.000 1.171 64 R HN 0.705 nan 8.270 nan 0.000 0.445 65 Y N 1.768 122.083 120.300 0.025 0.000 2.328 65 Y HA 0.230 4.779 4.550 -0.001 0.000 0.333 65 Y C 0.473 176.408 175.900 0.059 0.000 0.958 65 Y CA -0.448 57.701 58.100 0.081 0.000 1.167 65 Y CB 2.234 40.751 38.460 0.095 0.000 1.151 65 Y HN 0.523 nan 8.280 nan 0.000 0.470 66 S N 3.640 119.435 115.700 0.158 0.000 2.549 66 S HA 0.163 4.633 4.470 -0.001 0.000 0.286 66 S C 0.573 175.248 174.600 0.125 0.000 1.314 66 S CA -0.186 58.086 58.200 0.120 0.000 1.062 66 S CB 0.237 63.495 63.200 0.097 0.000 0.865 66 S HN 0.762 nan 8.310 nan 0.000 0.498 67 L N 4.646 125.942 121.223 0.122 0.000 2.728 67 L HA 0.293 4.632 4.340 -0.001 0.000 0.238 67 L C 0.709 177.669 176.870 0.150 0.000 1.143 67 L CA -0.112 54.824 54.840 0.161 0.000 0.937 67 L CB -0.064 42.089 42.059 0.157 0.000 1.225 67 L HN 0.487 nan 8.230 nan 0.000 0.507 68 R N 1.586 122.149 120.500 0.106 0.000 2.248 68 R HA 0.100 4.439 4.340 -0.001 0.000 0.337 68 R C -0.286 176.082 176.300 0.113 0.000 1.085 68 R CA -0.253 55.898 56.100 0.086 0.000 0.934 68 R CB 0.179 30.516 30.300 0.061 0.000 1.034 68 R HN 0.110 nan 8.270 nan 0.000 0.465 69 D N 0.934 121.416 120.400 0.136 0.000 3.077 69 D HA -0.201 4.439 4.640 -0.001 0.000 0.217 69 D C -0.044 176.348 176.300 0.153 0.000 1.162 69 D CA 1.923 56.005 54.000 0.136 0.000 0.943 69 D CB -0.564 40.290 40.800 0.091 0.000 1.122 69 D HN 0.841 nan 8.370 nan 0.000 0.413 70 E N -0.983 119.333 120.200 0.193 0.000 2.430 70 E HA 0.593 4.942 4.350 -0.001 0.000 0.279 70 E C -1.360 175.345 176.600 0.174 0.000 1.003 70 E CA -1.025 55.483 56.400 0.180 0.000 0.801 70 E CB 1.728 31.541 29.700 0.188 0.000 1.313 70 E HN -0.051 nan 8.360 nan 0.000 0.459 71 F N 2.024 121.885 119.950 -0.148 0.000 2.539 71 F HA 0.424 4.951 4.527 -0.001 0.000 0.318 71 F C -2.453 172.952 175.800 -0.658 0.000 1.135 71 F CA -2.512 55.271 58.000 -0.363 0.000 0.915 71 F CB 2.476 41.155 39.000 -0.536 0.000 1.176 71 F HN 0.208 nan 8.300 nan 0.000 0.440 72 P HA 0.095 nan 4.420 nan 0.000 0.220 72 P C -0.663 175.972 177.300 -1.108 0.000 1.806 72 P CA -0.027 62.006 63.100 -1.779 0.000 0.976 72 P CB 0.217 31.162 31.700 -1.260 0.000 1.952 73 L N 2.490 123.348 121.223 -0.608 0.000 2.283 73 L HA 0.176 4.516 4.340 -0.001 0.000 0.287 73 L C 0.297 177.281 176.870 0.191 0.000 1.073 73 L CA -0.488 54.233 54.840 -0.198 0.000 0.822 73 L CB -0.131 41.720 42.059 -0.348 0.000 1.186 73 L HN 0.098 nan 8.230 nan 0.000 0.436 74 L N 4.177 125.508 121.223 0.181 0.000 2.514 74 L HA 0.046 4.386 4.340 -0.001 0.000 0.280 74 L C 1.381 178.507 176.870 0.427 0.000 1.223 74 L CA 0.568 55.611 54.840 0.339 0.000 0.864 74 L CB 0.338 42.431 42.059 0.056 0.000 1.118 74 L HN 0.804 nan 8.230 nan 0.000 0.494 75 T N -4.696 110.068 114.554 0.349 0.000 3.001 75 T HA -0.037 4.312 4.350 -0.001 0.000 0.251 75 T C 1.368 176.187 174.700 0.198 0.000 1.040 75 T CA 0.363 62.611 62.100 0.247 0.000 0.985 75 T CB -0.048 68.922 68.868 0.169 0.000 1.011 75 T HN 0.740 nan 8.240 nan 0.000 0.509 76 T N 0.242 114.891 114.554 0.158 0.000 3.113 76 T HA 0.216 4.566 4.350 -0.001 0.000 0.256 76 T C 0.461 175.216 174.700 0.092 0.000 1.131 76 T CA -0.127 62.031 62.100 0.096 0.000 1.074 76 T CB -0.486 68.390 68.868 0.013 0.000 0.944 76 T HN 0.795 nan 8.240 nan 0.000 0.516 77 K N -0.157 120.321 120.400 0.130 0.000 2.556 77 K HA 0.469 4.789 4.320 -0.001 0.000 0.274 77 K C -1.191 175.497 176.600 0.147 0.000 0.966 77 K CA -1.250 55.110 56.287 0.121 0.000 0.865 77 K CB 1.632 34.191 32.500 0.098 0.000 1.444 77 K HN -0.066 nan 8.250 nan 0.000 0.433 78 R N 1.994 122.569 120.500 0.125 0.000 2.370 78 R HA 0.169 4.509 4.340 -0.001 0.000 0.309 78 R C -0.839 175.624 176.300 0.272 0.000 1.059 78 R CA -0.337 55.876 56.100 0.187 0.000 0.981 78 R CB 0.576 30.950 30.300 0.124 0.000 0.972 78 R HN 0.457 nan 8.270 nan 0.000 0.437 79 V N 6.103 126.252 119.914 0.391 0.000 2.567 79 V HA 0.107 4.227 4.120 -0.001 0.000 0.289 79 V C 0.157 176.485 176.094 0.389 0.000 1.049 79 V CA -0.502 61.988 62.300 0.317 0.000 0.969 79 V CB 1.215 33.169 31.823 0.219 0.000 0.995 79 V HN 0.621 nan 8.190 nan 0.000 0.471 80 F N 5.656 125.713 119.950 0.179 0.000 2.678 80 F HA 0.094 4.621 4.527 -0.001 0.000 0.358 80 F C 1.001 176.840 175.800 0.064 0.000 1.256 80 F CA -1.005 57.084 58.000 0.149 0.000 1.278 80 F CB -0.460 38.641 39.000 0.167 0.000 1.681 80 F HN 0.801 nan 8.300 nan 0.000 0.661 81 W N 4.655 125.893 121.300 -0.103 0.000 2.338 81 W HA -0.264 4.395 4.660 -0.001 0.000 0.304 81 W C 1.841 178.083 176.519 -0.463 0.000 1.212 81 W CA 1.767 58.919 57.345 -0.322 0.000 1.264 81 W CB -0.093 29.203 29.460 -0.272 0.000 1.142 81 W HN 0.441 nan 8.180 nan 0.000 0.512 82 K N 0.462 120.454 120.400 -0.681 0.000 2.074 82 K HA -0.173 4.146 4.320 -0.001 0.000 0.209 82 K C 2.156 178.152 176.600 -1.006 0.000 1.048 82 K CA 2.142 57.979 56.287 -0.751 0.000 0.926 82 K CB -0.862 31.476 32.500 -0.269 0.000 0.713 82 K HN 0.231 nan 8.250 nan 0.000 0.444 83 G N 0.318 108.147 108.800 -1.618 0.000 2.430 83 G HA2 -0.115 3.845 3.960 -0.001 0.000 0.216 83 G HA3 -0.115 3.845 3.960 -0.001 0.000 0.216 83 G C 1.519 176.032 174.900 -0.645 0.000 1.146 83 G CA 0.436 44.852 45.100 -1.139 0.000 0.793 83 G HN 0.175 nan 8.290 nan 0.000 0.537 84 V N 0.890 120.265 119.914 -0.899 0.000 2.255 84 V HA -0.171 3.949 4.120 -0.001 0.000 0.247 84 V C 2.679 178.248 176.094 -0.874 0.000 1.051 84 V CA 1.837 63.504 62.300 -1.055 0.000 1.018 84 V CB -0.474 30.681 31.823 -1.114 0.000 0.641 84 V HN 0.373 nan 8.190 nan 0.000 0.445 85 L N 0.022 120.552 121.223 -1.155 0.000 2.056 85 L HA -0.096 4.243 4.340 -0.001 0.000 0.207 85 L C 2.477 179.003 176.870 -0.573 0.000 1.078 85 L CA 1.897 56.118 54.840 -1.031 0.000 0.749 85 L CB -0.837 40.439 42.059 -1.305 0.000 0.901 85 L HN 0.290 nan 8.230 nan 0.000 0.433 86 E N -0.222 119.692 120.200 -0.477 0.000 2.106 86 E HA -0.269 4.081 4.350 -0.001 0.000 0.192 86 E C 2.037 178.571 176.600 -0.109 0.000 0.984 86 E CA 1.387 57.638 56.400 -0.248 0.000 0.806 86 E CB -0.143 29.417 29.700 -0.233 0.000 0.750 86 E HN 0.705 nan 8.360 nan 0.000 0.458 87 E N 0.607 120.733 120.200 -0.123 0.000 2.107 87 E HA -0.158 4.191 4.350 -0.001 0.000 0.191 87 E C 2.183 178.891 176.600 0.180 0.000 0.982 87 E CA 0.379 56.826 56.400 0.079 0.000 0.809 87 E CB 0.040 29.795 29.700 0.092 0.000 0.756 87 E HN 0.060 nan 8.360 nan 0.000 0.459 88 L N 0.994 122.174 121.223 -0.072 0.000 2.027 88 L HA -0.133 4.206 4.340 -0.001 0.000 0.206 88 L C 2.175 179.100 176.870 0.092 0.000 1.074 88 L CA 1.485 56.280 54.840 -0.074 0.000 0.745 88 L CB -0.412 41.496 42.059 -0.251 0.000 0.898 88 L HN 0.207 nan 8.230 nan 0.000 0.433 89 L N -2.062 119.181 121.223 0.032 0.000 2.079 89 L HA -0.250 4.090 4.340 -0.001 0.000 0.210 89 L C 2.383 179.388 176.870 0.225 0.000 1.081 89 L CA 1.641 56.549 54.840 0.113 0.000 0.752 89 L CB -0.841 41.255 42.059 0.062 0.000 0.896 89 L HN 0.498 nan 8.230 nan 0.000 0.433 90 W N 0.433 121.769 121.300 0.060 0.000 2.358 90 W HA -0.221 4.438 4.660 -0.001 0.000 0.303 90 W C 2.259 178.831 176.519 0.088 0.000 1.208 90 W CA 1.349 58.732 57.345 0.063 0.000 1.274 90 W CB -0.420 29.055 29.460 0.025 0.000 1.138 90 W HN -0.042 nan 8.180 nan 0.000 0.515 91 F N 0.191 120.132 119.950 -0.014 0.000 2.146 91 F HA -0.184 4.342 4.527 -0.001 0.000 0.298 91 F C 2.318 178.100 175.800 -0.030 0.000 1.096 91 F CA 1.826 59.684 58.000 -0.238 0.000 1.275 91 F CB -0.615 38.142 39.000 -0.406 0.000 1.008 91 F HN -0.248 nan 8.300 nan 0.000 0.480 92 I N -0.108 120.666 120.570 0.341 0.000 2.361 92 I HA -0.321 3.849 4.170 -0.001 0.000 0.251 92 I C 2.302 178.527 176.117 0.179 0.000 1.133 92 I CA 1.341 62.842 61.300 0.334 0.000 1.413 92 I CB -0.411 37.759 38.000 0.282 0.000 1.073 92 I HN 0.062 nan 8.210 nan 0.000 0.424 93 K N 1.045 121.505 120.400 0.100 0.000 2.362 93 K HA -0.069 4.250 4.320 -0.001 0.000 0.200 93 K C 1.205 177.811 176.600 0.011 0.000 1.046 93 K CA 0.829 57.148 56.287 0.054 0.000 0.952 93 K CB -0.076 32.452 32.500 0.045 0.000 0.753 93 K HN 0.443 nan 8.250 nan 0.000 0.466 94 G N 1.352 110.110 108.800 -0.070 0.000 2.221 94 G HA2 -0.269 3.690 3.960 -0.001 0.000 0.265 94 G HA3 -0.269 3.690 3.960 -0.001 0.000 0.265 94 G C -0.086 174.739 174.900 -0.125 0.000 1.041 94 G CA 0.631 45.691 45.100 -0.068 0.000 0.807 94 G HN 0.372 nan 8.290 nan 0.000 0.502 95 S N -0.467 114.961 115.700 -0.452 0.000 2.565 95 S HA 0.601 5.071 4.470 -0.001 0.000 0.276 95 S C 1.410 175.715 174.600 -0.492 0.000 1.326 95 S CA 0.903 58.848 58.200 -0.426 0.000 1.045 95 S CB 0.835 63.725 63.200 -0.518 0.000 0.918 95 S HN 1.181 nan 8.310 nan 0.000 0.505 96 T N 1.111 115.635 114.554 -0.050 0.000 3.252 96 T HA 0.293 4.643 4.350 -0.001 0.000 0.286 96 T C -0.113 174.739 174.700 0.253 0.000 1.013 96 T CA -0.639 61.511 62.100 0.082 0.000 0.914 96 T CB -0.362 68.560 68.868 0.089 0.000 1.131 96 T HN 0.444 nan 8.240 nan 0.000 0.529 97 N N 1.252 120.151 118.700 0.331 0.000 2.501 97 N HA 0.566 5.306 4.740 -0.001 0.000 0.245 97 N C 1.137 176.912 175.510 0.442 0.000 0.974 97 N CA -0.167 53.078 53.050 0.325 0.000 0.941 97 N CB 1.549 40.183 38.487 0.245 0.000 1.122 97 N HN 0.237 nan 8.380 nan 0.000 0.507 98 A N 4.322 127.320 122.820 0.297 0.000 1.972 98 A HA -0.122 4.198 4.320 -0.001 0.000 0.219 98 A C 1.790 179.357 177.584 -0.028 0.000 1.169 98 A CA 1.182 53.285 52.037 0.110 0.000 0.635 98 A CB -0.114 18.928 19.000 0.071 0.000 0.810 98 A HN 0.600 nan 8.150 nan 0.000 0.446 99 K N 0.417 120.844 120.400 0.045 0.000 2.288 99 K HA -0.071 4.249 4.320 -0.001 0.000 0.201 99 K C 1.200 177.812 176.600 0.021 0.000 1.048 99 K CA 0.979 57.274 56.287 0.013 0.000 0.956 99 K CB -0.317 32.202 32.500 0.032 0.000 0.746 99 K HN 0.693 nan 8.250 nan 0.000 0.461 100 E N 0.485 120.747 120.200 0.103 0.000 2.516 100 E HA -0.016 4.333 4.350 -0.001 0.000 0.199 100 E C 0.931 177.532 176.600 0.001 0.000 1.069 100 E CA 0.199 56.688 56.400 0.148 0.000 0.876 100 E CB 0.148 30.053 29.700 0.342 0.000 0.843 100 E HN 0.086 nan 8.360 nan 0.000 0.530 101 L N 0.991 122.054 121.223 -0.265 0.000 3.289 101 L HA 0.128 4.468 4.340 -0.001 0.000 0.291 101 L C 1.060 177.753 176.870 -0.296 0.000 1.279 101 L CA 0.168 54.715 54.840 -0.488 0.000 1.025 101 L CB 0.377 41.696 42.059 -1.234 0.000 1.413 101 L HN 0.014 nan 8.230 nan 0.000 0.593 102 S N -2.112 113.494 115.700 -0.158 0.000 2.803 102 S HA -0.048 4.422 4.470 -0.001 0.000 0.226 102 S C 1.329 175.886 174.600 -0.071 0.000 0.962 102 S CA 0.441 58.579 58.200 -0.103 0.000 0.968 102 S CB -0.424 62.742 63.200 -0.057 0.000 0.786 102 S HN 0.543 nan 8.310 nan 0.000 0.527 103 S N -0.478 115.176 115.700 -0.076 0.000 2.540 103 S HA 0.432 4.902 4.470 -0.001 0.000 0.218 103 S C 0.246 174.853 174.600 0.012 0.000 0.977 103 S CA -0.583 57.602 58.200 -0.024 0.000 0.918 103 S CB 0.206 63.397 63.200 -0.015 0.000 0.806 103 S HN 0.467 nan 8.310 nan 0.000 0.496 104 K N -0.623 119.751 120.400 -0.043 0.000 2.652 104 K HA 0.473 4.792 4.320 -0.001 0.000 0.276 104 K C -1.535 175.003 176.600 -0.104 0.000 0.934 104 K CA -0.353 55.927 56.287 -0.013 0.000 0.719 104 K CB 0.976 33.550 32.500 0.125 0.000 1.387 104 K HN 0.193 nan 8.250 nan 0.000 0.338 105 G N 1.055 109.800 108.800 -0.092 0.000 2.566 105 G HA2 0.526 4.486 3.960 -0.001 0.000 0.311 105 G HA3 0.526 4.486 3.960 -0.001 0.000 0.311 105 G C 0.070 174.875 174.900 -0.158 0.000 1.322 105 G CA -0.551 44.469 45.100 -0.132 0.000 0.969 105 G HN 0.268 nan 8.290 nan 0.000 0.490 106 V N 1.336 121.127 119.914 -0.204 0.000 5.164 106 V HA 0.399 4.518 4.120 -0.001 0.000 0.266 106 V C 1.260 177.301 176.094 -0.088 0.000 1.222 106 V CA 0.136 62.311 62.300 -0.207 0.000 0.667 106 V CB -0.218 31.384 31.823 -0.369 0.000 1.200 106 V HN 0.851 nan 8.190 nan 0.000 0.347 114 S N -0.991 114.773 115.700 0.107 0.000 3.770 114 S HA 0.292 4.761 4.470 -0.001 0.000 0.238 114 S C 0.790 175.456 174.600 0.109 0.000 1.143 114 S CA 0.753 59.008 58.200 0.092 0.000 0.869 114 S CB 0.318 63.576 63.200 0.096 0.000 1.057 114 S HN 1.331 nan 8.310 nan 0.000 0.507 115 R N 1.254 121.874 120.500 0.200 0.000 3.223 115 R HA -0.103 4.237 4.340 -0.001 0.000 0.262 115 R C -0.950 175.378 176.300 0.047 0.000 1.052 115 R CA 0.692 56.893 56.100 0.169 0.000 0.700 115 R CB -2.149 28.184 30.300 0.055 0.000 1.217 115 R HN 0.404 nan 8.270 nan 0.000 0.408 116 D N -0.090 120.386 120.400 0.126 0.000 2.249 116 D HA -0.036 4.604 4.640 -0.001 0.000 0.205 116 D C 1.461 177.804 176.300 0.071 0.000 0.962 116 D CA 0.931 54.975 54.000 0.074 0.000 0.860 116 D CB -0.041 40.814 40.800 0.092 0.000 0.955 116 D HN 0.533 nan 8.370 nan 0.000 0.505 117 F N -0.122 119.831 119.950 0.005 0.000 2.408 117 F HA -0.056 4.471 4.527 -0.001 0.000 0.300 117 F C 1.474 177.263 175.800 -0.019 0.000 1.090 117 F CA 0.394 58.383 58.000 -0.017 0.000 1.427 117 F CB -0.319 38.655 39.000 -0.043 0.000 1.070 117 F HN -0.166 nan 8.300 nan 0.000 0.549 118 L N 1.300 122.110 121.223 -0.689 0.000 2.191 118 L HA -0.159 4.180 4.340 -0.001 0.000 0.212 118 L C 1.762 178.492 176.870 -0.234 0.000 1.103 118 L CA 1.340 55.843 54.840 -0.561 0.000 0.769 118 L CB -1.267 40.529 42.059 -0.438 0.000 0.908 118 L HN 0.161 nan 8.230 nan 0.000 0.438 119 D N -1.359 118.960 120.400 -0.135 0.000 2.310 119 D HA -0.088 4.551 4.640 -0.001 0.000 0.212 119 D C 2.059 178.336 176.300 -0.038 0.000 0.965 119 D CA 0.851 54.815 54.000 -0.061 0.000 0.879 119 D CB 0.123 40.906 40.800 -0.029 0.000 0.921 119 D HN 0.236 nan 8.370 nan 0.000 0.510 120 S N -0.123 115.555 115.700 -0.037 0.000 2.527 120 S HA 0.030 4.499 4.470 -0.001 0.000 0.222 120 S C 0.655 175.242 174.600 -0.021 0.000 0.985 120 S CA -0.146 58.048 58.200 -0.011 0.000 0.921 120 S CB 0.502 63.714 63.200 0.020 0.000 0.772 120 S HN 0.062 nan 8.310 nan 0.000 0.529 121 L N 1.402 122.598 121.223 -0.045 0.000 2.360 121 L HA 0.576 4.916 4.340 -0.001 0.000 0.271 121 L C 1.112 177.982 176.870 -0.001 0.000 1.057 121 L CA -0.411 54.408 54.840 -0.035 0.000 0.803 121 L CB 0.028 42.043 42.059 -0.073 0.000 1.207 121 L HN 0.136 nan 8.230 nan 0.000 0.445 122 G N 0.382 109.193 108.800 0.020 0.000 2.651 122 G HA2 0.110 4.070 3.960 -0.001 0.000 0.260 122 G HA3 0.110 4.070 3.960 -0.001 0.000 0.260 122 G C 0.461 175.425 174.900 0.107 0.000 1.216 122 G CA -0.151 44.987 45.100 0.063 0.000 0.913 122 G HN 0.560 nan 8.290 nan 0.000 0.535 123 F N 0.395 120.333 119.950 -0.019 0.000 2.098 123 F HA -0.049 4.477 4.527 -0.001 0.000 0.294 123 F C 2.763 178.555 175.800 -0.014 0.000 1.107 123 F CA 2.093 60.082 58.000 -0.019 0.000 1.234 123 F CB -0.502 38.489 39.000 -0.015 0.000 1.002 123 F HN 0.314 nan 8.300 nan 0.000 0.472 124 S N -0.267 115.273 115.700 -0.266 0.000 2.368 124 S HA -0.176 4.293 4.470 -0.001 0.000 0.224 124 S C 2.107 176.579 174.600 -0.214 0.000 1.029 124 S CA 1.724 59.691 58.200 -0.388 0.000 0.988 124 S CB -1.052 62.033 63.200 -0.192 0.000 0.838 124 S HN 0.687 nan 8.310 nan 0.000 0.462 125 T N 2.149 116.645 114.554 -0.096 0.000 2.821 125 T HA -0.119 4.230 4.350 -0.001 0.000 0.267 125 T C 1.793 176.470 174.700 -0.038 0.000 1.046 125 T CA 1.070 63.146 62.100 -0.040 0.000 1.139 125 T CB -0.405 68.468 68.868 0.009 0.000 0.871 125 T HN 0.599 nan 8.240 nan 0.000 0.454 126 R N 0.867 121.335 120.500 -0.054 0.000 2.240 126 R HA 0.230 4.570 4.340 -0.001 0.000 0.203 126 R C 2.236 178.499 176.300 -0.061 0.000 1.011 126 R CA 0.939 57.010 56.100 -0.049 0.000 1.007 126 R CB -0.320 29.945 30.300 -0.058 0.000 0.911 126 R HN 0.499 nan 8.270 nan 0.000 0.468 127 E N 1.575 121.706 120.200 -0.115 0.000 2.152 127 E HA -0.142 4.207 4.350 -0.001 0.000 0.192 127 E C 1.189 177.738 176.600 -0.086 0.000 0.983 127 E CA 1.023 57.347 56.400 -0.128 0.000 0.818 127 E CB 0.185 29.726 29.700 -0.265 0.000 0.758 127 E HN 0.517 nan 8.360 nan 0.000 0.467 128 E N -1.050 119.104 120.200 -0.076 0.000 2.347 128 E HA -0.028 4.321 4.350 -0.001 0.000 0.196 128 E C 1.054 177.656 176.600 0.004 0.000 1.008 128 E CA 0.475 56.854 56.400 -0.035 0.000 0.852 128 E CB 0.230 29.913 29.700 -0.028 0.000 0.783 128 E HN 0.425 nan 8.360 nan 0.000 0.505 129 G N 2.029 110.836 108.800 0.012 0.000 2.141 129 G HA2 -0.226 3.733 3.960 -0.001 0.000 0.231 129 G HA3 -0.226 3.733 3.960 -0.001 0.000 0.231 129 G C -0.228 174.731 174.900 0.097 0.000 0.984 129 G CA 0.082 45.213 45.100 0.051 0.000 0.660 129 G HN 0.269 nan 8.290 nan 0.000 0.525 130 D N 0.537 120.985 120.400 0.080 0.000 2.339 130 D HA 0.379 5.018 4.640 -0.001 0.000 0.256 130 D C 1.617 177.976 176.300 0.098 0.000 1.214 130 D CA -0.267 53.802 54.000 0.115 0.000 0.877 130 D CB 0.519 41.385 40.800 0.111 0.000 1.111 130 D HN 0.240 nan 8.370 nan 0.000 0.478 131 L N 3.105 124.406 121.223 0.130 0.000 2.607 131 L HA 0.288 4.628 4.340 -0.001 0.000 0.228 131 L C 1.497 178.360 176.870 -0.012 0.000 1.123 131 L CA 0.027 54.963 54.840 0.160 0.000 0.890 131 L CB -0.468 41.798 42.059 0.345 0.000 1.103 131 L HN 0.623 nan 8.230 nan 0.000 0.468 132 G N 1.478 110.120 108.800 -0.264 0.000 2.796 132 G HA2 -0.210 3.750 3.960 -0.001 0.000 0.226 132 G HA3 -0.210 3.750 3.960 -0.001 0.000 0.226 132 G C -2.628 171.499 174.900 -1.289 0.000 1.381 132 G CA -0.774 43.791 45.100 -0.892 0.000 0.867 132 G HN 0.055 nan 8.290 nan 0.000 0.552 133 P HA 0.404 nan 4.420 nan 0.000 0.264 133 P C 0.175 177.102 177.300 -0.622 0.000 1.537 133 P CA 0.751 63.041 63.100 -1.350 0.000 1.189 133 P CB 0.035 31.062 31.700 -1.121 0.000 1.687 134 V N 0.693 120.335 119.914 -0.453 0.000 3.130 134 V HA 0.557 4.676 4.120 -0.001 0.000 0.310 134 V C 0.122 176.033 176.094 -0.306 0.000 1.158 134 V CA -0.956 61.078 62.300 -0.442 0.000 1.029 134 V CB 1.387 32.807 31.823 -0.672 0.000 1.057 134 V HN 0.350 nan 8.190 nan 0.000 0.436 135 Y N 1.702 121.851 120.300 -0.251 0.000 2.865 135 Y HA -0.318 4.231 4.550 -0.001 0.000 0.468 135 Y C 2.204 177.754 175.900 -0.583 0.000 1.176 135 Y CA 2.284 60.077 58.100 -0.513 0.000 2.599 135 Y CB -2.202 35.713 38.460 -0.907 0.000 1.207 135 Y HN 1.083 nan 8.280 nan 0.000 0.627 136 G N -0.717 107.570 108.800 -0.856 0.000 2.501 136 G HA2 -0.221 3.738 3.960 -0.001 0.000 0.220 136 G HA3 -0.221 3.738 3.960 -0.001 0.000 0.220 136 G C 1.295 176.148 174.900 -0.078 0.000 1.114 136 G CA 0.945 45.767 45.100 -0.463 0.000 0.757 136 G HN 0.502 nan 8.290 nan 0.000 0.559 137 F N 1.354 121.183 119.950 -0.201 0.000 2.202 137 F HA -0.141 4.385 4.527 -0.001 0.000 0.301 137 F C 2.777 178.602 175.800 0.042 0.000 1.082 137 F CA 1.740 59.704 58.000 -0.061 0.000 1.313 137 F CB 0.217 39.125 39.000 -0.154 0.000 1.024 137 F HN 0.151 nan 8.300 nan 0.000 0.495 138 Q N -1.139 118.777 119.800 0.195 0.000 2.187 138 Q HA -0.178 4.162 4.340 -0.001 0.000 0.199 138 Q C 2.036 178.340 176.000 0.508 0.000 0.957 138 Q CA 1.081 57.093 55.803 0.348 0.000 0.857 138 Q CB -0.938 28.110 28.738 0.516 0.000 0.929 138 Q HN 0.508 nan 8.270 nan 0.000 0.453 139 W N 1.482 122.903 121.300 0.200 0.000 2.418 139 W HA -0.033 4.627 4.660 -0.001 0.000 0.292 139 W C 1.917 178.433 176.519 -0.004 0.000 1.213 139 W CA 0.656 58.097 57.345 0.160 0.000 1.283 139 W CB 0.024 29.596 29.460 0.187 0.000 1.119 139 W HN 0.121 nan 8.180 nan 0.000 0.542 140 R N -1.874 118.654 120.500 0.046 0.000 2.279 140 R HA 0.101 4.441 4.340 -0.001 0.000 0.195 140 R C -0.060 175.800 176.300 -0.733 0.000 0.905 140 R CA 0.624 56.510 56.100 -0.357 0.000 1.044 140 R CB -0.561 29.445 30.300 -0.490 0.000 1.056 140 R HN 0.277 nan 8.270 nan 0.000 0.535 141 H N -1.122 117.756 119.070 -0.320 0.000 2.901 141 H HA 0.204 4.760 4.556 -0.001 0.000 0.227 141 H C -1.137 173.909 175.328 -0.468 0.000 1.390 141 H CA -0.579 55.142 56.048 -0.544 0.000 1.120 141 H CB -0.071 28.998 29.762 -1.156 0.000 2.131 141 H HN -0.077 nan 8.280 nan 0.000 0.549 142 F N 1.672 121.527 119.950 -0.160 0.000 2.571 142 F HA 0.304 4.830 4.527 -0.001 0.000 0.384 142 F C 1.445 177.222 175.800 -0.039 0.000 1.058 142 F CA 1.778 59.732 58.000 -0.076 0.000 1.200 142 F CB 0.262 39.261 39.000 -0.001 0.000 1.077 142 F HN 0.566 nan 8.300 nan 0.000 0.558 143 G N 3.576 111.943 108.800 -0.722 0.000 2.176 143 G HA2 -0.188 3.772 3.960 -0.001 0.000 0.253 143 G HA3 -0.188 3.772 3.960 -0.001 0.000 0.253 143 G C 0.263 175.113 174.900 -0.084 0.000 0.979 143 G CA -0.089 44.763 45.100 -0.413 0.000 0.641 143 G HN 1.289 nan 8.290 nan 0.000 0.530 144 A N 0.573 123.399 122.820 0.009 0.000 2.445 144 A HA 0.563 4.882 4.320 -0.001 0.000 0.242 144 A C 0.701 178.399 177.584 0.191 0.000 1.075 144 A CA 0.623 52.736 52.037 0.126 0.000 0.777 144 A CB 0.105 19.195 19.000 0.149 0.000 1.013 144 A HN 1.267 nan 8.150 nan 0.000 0.493 145 E N 1.512 121.809 120.200 0.162 0.000 2.351 145 E HA 0.217 4.566 4.350 -0.001 0.000 0.266 145 E C -0.748 175.998 176.600 0.243 0.000 1.031 145 E CA -0.215 56.275 56.400 0.149 0.000 0.911 145 E CB 0.247 30.005 29.700 0.097 0.000 0.986 145 E HN 0.539 nan 8.360 nan 0.000 0.446 146 Y N 3.270 123.581 120.300 0.018 0.000 2.326 146 Y HA 0.173 4.722 4.550 -0.001 0.000 0.333 146 Y C 0.787 176.730 175.900 0.072 0.000 1.240 146 Y CA 0.101 58.177 58.100 -0.040 0.000 1.365 146 Y CB 0.931 39.186 38.460 -0.341 0.000 1.289 146 Y HN 0.593 nan 8.280 nan 0.000 0.548 147 R N 0.788 121.053 120.500 -0.393 0.000 3.069 147 R HA 0.197 4.536 4.340 -0.001 0.000 0.141 147 R C -0.955 175.115 176.300 -0.383 0.000 1.845 147 R CA 0.151 56.093 56.100 -0.263 0.000 1.419 147 R CB 0.197 30.376 30.300 -0.202 0.000 1.346 147 R HN 0.769 nan 8.270 nan 0.000 0.467 148 D N 1.032 121.161 120.400 -0.452 0.000 2.581 148 D HA 0.166 4.806 4.640 -0.001 0.000 0.232 148 D C -0.138 176.023 176.300 -0.231 0.000 1.143 148 D CA -0.746 53.089 54.000 -0.275 0.000 0.881 148 D CB 1.025 41.777 40.800 -0.079 0.000 1.500 148 D HN 0.167 nan 8.370 nan 0.000 0.458 149 M N -0.606 119.026 119.600 0.054 0.000 2.247 149 M HA 0.071 4.550 4.480 -0.001 0.000 0.318 149 M C 0.339 176.675 176.300 0.059 0.000 1.054 149 M CA 0.509 55.898 55.300 0.148 0.000 1.117 149 M CB 0.253 32.963 32.600 0.185 0.000 1.515 149 M HN 0.536 nan 8.290 nan 0.000 0.442 150 E N 0.341 120.593 120.200 0.086 0.000 2.722 150 E HA -0.179 4.171 4.350 -0.001 0.000 0.265 150 E C -0.682 175.873 176.600 -0.075 0.000 1.081 150 E CA 1.144 57.558 56.400 0.023 0.000 0.781 150 E CB -1.254 28.461 29.700 0.026 0.000 1.372 150 E HN 0.911 nan 8.360 nan 0.000 0.423 151 S N 0.611 116.201 115.700 -0.184 0.000 2.651 151 S HA 0.433 4.903 4.470 -0.001 0.000 0.291 151 S C -0.253 174.019 174.600 -0.546 0.000 1.141 151 S CA -0.479 57.490 58.200 -0.385 0.000 1.027 151 S CB 1.638 64.525 63.200 -0.521 0.000 1.043 151 S HN 0.106 nan 8.310 nan 0.000 0.530 152 D N 1.805 121.933 120.400 -0.452 0.000 2.374 152 D HA 0.116 4.756 4.640 -0.001 0.000 0.240 152 D C -0.366 175.683 176.300 -0.419 0.000 1.229 152 D CA -0.260 53.548 54.000 -0.320 0.000 0.895 152 D CB -0.298 40.406 40.800 -0.161 0.000 1.046 152 D HN 0.665 nan 8.370 nan 0.000 0.498 153 Y N 0.527 120.728 120.300 -0.165 0.000 2.461 153 Y HA -0.012 4.537 4.550 -0.001 0.000 0.277 153 Y C 1.097 176.906 175.900 -0.152 0.000 1.182 153 Y CA -0.557 57.359 58.100 -0.306 0.000 1.276 153 Y CB 0.052 38.011 38.460 -0.834 0.000 1.087 153 Y HN 0.227 nan 8.280 nan 0.000 0.519 154 S N 0.366 116.116 115.700 0.083 0.000 2.673 154 S HA 0.195 4.664 4.470 -0.001 0.000 0.308 154 S C 1.500 176.169 174.600 0.114 0.000 1.246 154 S CA 0.341 58.623 58.200 0.136 0.000 1.077 154 S CB 0.347 63.593 63.200 0.076 0.000 0.814 154 S HN 0.806 nan 8.310 nan 0.000 0.503 155 G N 2.139 111.024 108.800 0.142 0.000 2.184 155 G HA2 -0.269 3.691 3.960 -0.001 0.000 0.264 155 G HA3 -0.269 3.691 3.960 -0.001 0.000 0.264 155 G C -0.153 174.817 174.900 0.116 0.000 0.975 155 G CA 0.395 45.558 45.100 0.105 0.000 0.642 155 G HN 0.813 nan 8.290 nan 0.000 0.536 156 Q N -0.161 119.739 119.800 0.166 0.000 2.271 156 Q HA 0.545 4.884 4.340 -0.001 0.000 0.258 156 Q C 0.752 176.850 176.000 0.163 0.000 0.936 156 Q CA 0.290 56.183 55.803 0.151 0.000 0.909 156 Q CB 1.650 30.485 28.738 0.162 0.000 1.253 156 Q HN 1.586 nan 8.270 nan 0.000 0.440 157 G N 0.259 109.127 108.800 0.114 0.000 2.855 157 G HA2 -0.223 3.737 3.960 -0.001 0.000 0.352 157 G HA3 -0.223 3.737 3.960 -0.001 0.000 0.352 157 G C -0.722 174.243 174.900 0.108 0.000 1.415 157 G CA -0.832 44.329 45.100 0.102 0.000 0.871 157 G HN 0.506 nan 8.290 nan 0.000 0.543 158 V N 1.246 121.248 119.914 0.147 0.000 2.455 158 V HA 0.311 4.430 4.120 -0.001 0.000 0.273 158 V C 0.548 176.683 176.094 0.069 0.000 1.045 158 V CA 0.296 62.664 62.300 0.114 0.000 0.976 158 V CB 1.578 33.480 31.823 0.132 0.000 0.993 158 V HN 0.754 nan 8.190 nan 0.000 0.475 159 D N 4.404 124.813 120.400 0.014 0.000 2.453 159 D HA 0.137 4.777 4.640 -0.001 0.000 0.223 159 D C 1.160 177.458 176.300 -0.004 0.000 1.183 159 D CA 0.128 54.106 54.000 -0.036 0.000 0.933 159 D CB 0.979 41.741 40.800 -0.063 0.000 1.038 159 D HN 0.602 nan 8.370 nan 0.000 0.513 160 Q N 1.839 121.657 119.800 0.030 0.000 2.084 160 Q HA -0.169 4.171 4.340 -0.001 0.000 0.202 160 Q C 1.715 177.684 176.000 -0.052 0.000 0.978 160 Q CA 0.875 56.687 55.803 0.015 0.000 0.844 160 Q CB 0.189 28.966 28.738 0.064 0.000 0.898 160 Q HN 0.442 nan 8.270 nan 0.000 0.426 161 L N 0.872 122.043 121.223 -0.086 0.000 2.027 161 L HA -0.208 4.131 4.340 -0.001 0.000 0.206 161 L C 2.357 179.171 176.870 -0.094 0.000 1.074 161 L CA 1.890 56.643 54.840 -0.146 0.000 0.745 161 L CB -0.540 41.438 42.059 -0.136 0.000 0.898 161 L HN 0.097 nan 8.230 nan 0.000 0.433 162 Q N -0.074 119.693 119.800 -0.055 0.000 2.170 162 Q HA -0.247 4.092 4.340 -0.001 0.000 0.203 162 Q C 2.452 178.427 176.000 -0.042 0.000 0.976 162 Q CA 1.892 57.670 55.803 -0.041 0.000 0.858 162 Q CB -0.315 28.408 28.738 -0.025 0.000 0.907 162 Q HN 0.511 nan 8.270 nan 0.000 0.433 163 R N -1.102 119.376 120.500 -0.035 0.000 2.081 163 R HA -0.093 4.246 4.340 -0.001 0.000 0.235 163 R C 2.014 178.293 176.300 -0.035 0.000 1.131 163 R CA 1.398 57.483 56.100 -0.025 0.000 0.960 163 R CB -0.268 30.027 30.300 -0.009 0.000 0.856 163 R HN 0.204 nan 8.270 nan 0.000 0.436 164 V N 1.039 120.920 119.914 -0.055 0.000 2.295 164 V HA -0.270 3.849 4.120 -0.001 0.000 0.246 164 V C 2.273 178.294 176.094 -0.122 0.000 1.049 164 V CA 2.008 64.263 62.300 -0.075 0.000 1.024 164 V CB -0.307 31.452 31.823 -0.107 0.000 0.648 164 V HN 0.345 nan 8.190 nan 0.000 0.447 165 I N -0.102 120.390 120.570 -0.131 0.000 2.179 165 I HA -0.225 3.945 4.170 -0.001 0.000 0.242 165 I C 2.259 178.332 176.117 -0.073 0.000 1.088 165 I CA 1.621 62.851 61.300 -0.116 0.000 1.357 165 I CB -0.499 37.450 38.000 -0.085 0.000 1.051 165 I HN 0.309 nan 8.210 nan 0.000 0.409 166 D N 0.390 120.758 120.400 -0.053 0.000 2.117 166 D HA -0.148 4.492 4.640 -0.001 0.000 0.197 166 D C 2.240 178.519 176.300 -0.034 0.000 0.987 166 D CA 1.599 55.578 54.000 -0.036 0.000 0.829 166 D CB -0.395 40.390 40.800 -0.024 0.000 0.961 166 D HN 0.273 nan 8.370 nan 0.000 0.460 167 T N 1.353 115.887 114.554 -0.034 0.000 2.777 167 T HA -0.075 4.274 4.350 -0.001 0.000 0.266 167 T C 2.000 176.680 174.700 -0.033 0.000 1.040 167 T CA 0.306 62.390 62.100 -0.025 0.000 1.141 167 T CB -0.019 68.842 68.868 -0.011 0.000 0.868 167 T HN 0.076 nan 8.240 nan 0.000 0.444 168 I N 1.715 122.255 120.570 -0.050 0.000 2.145 168 I HA -0.202 3.968 4.170 -0.001 0.000 0.244 168 I C 2.201 178.289 176.117 -0.049 0.000 1.075 168 I CA 1.726 62.992 61.300 -0.056 0.000 1.332 168 I CB -0.860 37.088 38.000 -0.087 0.000 1.033 168 I HN 0.349 nan 8.210 nan 0.000 0.410 169 K N -0.073 120.300 120.400 -0.046 0.000 2.217 169 K HA -0.080 4.240 4.320 -0.001 0.000 0.202 169 K C 1.877 178.457 176.600 -0.032 0.000 1.051 169 K CA 1.710 57.974 56.287 -0.039 0.000 0.952 169 K CB -0.089 32.390 32.500 -0.036 0.000 0.736 169 K HN 0.524 nan 8.250 nan 0.000 0.453 170 T N -2.442 112.094 114.554 -0.030 0.000 3.023 170 T HA 0.048 4.398 4.350 -0.001 0.000 0.249 170 T C 0.600 175.285 174.700 -0.025 0.000 1.050 170 T CA 0.071 62.156 62.100 -0.024 0.000 1.088 170 T CB 0.164 69.021 68.868 -0.019 0.000 0.946 170 T HN -0.068 nan 8.240 nan 0.000 0.480 171 N N 1.602 120.285 118.700 -0.029 0.000 2.824 171 N HA 0.302 5.041 4.740 -0.001 0.000 0.224 171 N C -2.625 172.861 175.510 -0.040 0.000 1.418 171 N CA -1.737 51.294 53.050 -0.030 0.000 0.743 171 N CB 1.625 40.098 38.487 -0.023 0.000 1.395 171 N HN -0.054 nan 8.380 nan 0.000 0.548 172 P HA 0.009 nan 4.420 nan 0.000 0.226 172 P C 0.155 177.394 177.300 -0.102 0.000 1.153 172 P CA 0.803 63.860 63.100 -0.070 0.000 0.777 172 P CB 0.523 32.179 31.700 -0.074 0.000 0.794 173 D N -0.429 119.917 120.400 -0.090 0.000 2.363 173 D HA -0.050 4.589 4.640 -0.001 0.000 0.220 173 D C 0.647 176.901 176.300 -0.076 0.000 0.994 173 D CA 0.615 54.551 54.000 -0.107 0.000 0.890 173 D CB -0.565 40.191 40.800 -0.072 0.000 0.906 173 D HN 0.194 nan 8.370 nan 0.000 0.530 174 D N 0.666 121.038 120.400 -0.046 0.000 2.488 174 D HA -0.028 4.612 4.640 -0.001 0.000 0.238 174 D C 0.794 177.098 176.300 0.006 0.000 1.138 174 D CA 0.137 54.128 54.000 -0.015 0.000 0.873 174 D CB 0.706 41.504 40.800 -0.005 0.000 1.183 174 D HN 0.032 nan 8.370 nan 0.000 0.458 175 R N 2.372 122.883 120.500 0.019 0.000 2.334 175 R HA 0.130 4.469 4.340 -0.001 0.000 0.220 175 R C 0.795 177.120 176.300 0.042 0.000 0.917 175 R CA 0.154 56.281 56.100 0.045 0.000 1.073 175 R CB 0.527 30.851 30.300 0.040 0.000 1.056 175 R HN 0.199 nan 8.270 nan 0.000 0.506 176 R N 0.616 121.138 120.500 0.035 0.000 2.633 176 R HA 0.268 4.608 4.340 -0.001 0.000 0.348 176 R C -0.326 176.003 176.300 0.048 0.000 1.100 176 R CA -0.126 55.993 56.100 0.031 0.000 1.068 176 R CB 0.502 30.813 30.300 0.017 0.000 1.351 176 R HN 0.079 nan 8.270 nan 0.000 0.575 177 I N 2.199 122.818 120.570 0.082 0.000 2.227 177 I HA 0.197 4.367 4.170 -0.001 0.000 0.297 177 I C -0.249 175.971 176.117 0.171 0.000 1.173 177 I CA 0.277 61.653 61.300 0.127 0.000 1.356 177 I CB -0.019 38.083 38.000 0.169 0.000 1.485 177 I HN 0.037 nan 8.210 nan 0.000 0.604 178 I N 5.656 126.290 120.570 0.108 0.000 2.582 178 I HA 0.486 4.656 4.170 -0.001 0.000 0.292 178 I C -0.462 175.694 176.117 0.066 0.000 1.066 178 I CA -0.570 60.772 61.300 0.071 0.000 1.053 178 I CB 2.325 40.335 38.000 0.017 0.000 1.241 178 I HN 0.476 nan 8.210 nan 0.000 0.421 179 M N 5.955 125.593 119.600 0.064 0.000 2.393 179 M HA 0.619 5.099 4.480 -0.001 0.000 0.299 179 M C -1.787 174.566 176.300 0.089 0.000 1.103 179 M CA -0.127 55.203 55.300 0.049 0.000 0.910 179 M CB 1.760 34.329 32.600 -0.052 0.000 1.659 179 M HN 0.679 nan 8.290 nan 0.000 0.445 180 C N 3.034 122.415 119.300 0.136 0.000 2.529 180 C HA 0.995 5.455 4.460 -0.001 0.000 0.329 180 C C -0.031 175.123 174.990 0.272 0.000 1.194 180 C CA -0.637 58.394 59.018 0.023 0.000 1.779 180 C CB 1.260 28.750 27.740 -0.416 0.000 2.322 180 C HN 0.917 nan 8.230 nan 0.000 0.500 181 A N 1.559 124.473 122.820 0.157 0.000 2.365 181 A HA 0.834 5.153 4.320 -0.001 0.000 0.318 181 A C -1.234 176.398 177.584 0.080 0.000 1.091 181 A CA -0.382 51.889 52.037 0.389 0.000 0.763 181 A CB 0.949 20.260 19.000 0.518 0.000 1.248 181 A HN 0.899 nan 8.150 nan 0.000 0.442 182 W N 1.602 123.064 121.300 0.271 0.000 2.627 182 W HA 0.267 4.927 4.660 -0.001 0.000 0.339 182 W C 0.009 176.575 176.519 0.080 0.000 1.058 182 W CA -0.749 56.709 57.345 0.187 0.000 1.223 182 W CB 1.605 31.146 29.460 0.135 0.000 1.389 182 W HN 0.764 nan 8.180 nan 0.000 0.541 183 N N 4.248 123.093 118.700 0.242 0.000 2.475 183 N HA 0.020 4.760 4.740 -0.001 0.000 0.267 183 N C -1.170 174.287 175.510 -0.088 0.000 1.169 183 N CA -1.100 51.979 53.050 0.048 0.000 0.947 183 N CB 1.454 39.985 38.487 0.075 0.000 1.061 183 N HN 0.059 nan 8.380 nan 0.000 0.466 184 P HA -0.155 nan 4.420 nan 0.000 0.219 184 P C 1.162 178.233 177.300 -0.381 0.000 1.146 184 P CA 0.937 63.629 63.100 -0.679 0.000 0.808 184 P CB 0.334 31.061 31.700 -1.622 0.000 0.779 185 R N 0.363 120.743 120.500 -0.200 0.000 2.120 185 R HA -0.125 4.214 4.340 -0.001 0.000 0.234 185 R C 1.348 177.682 176.300 0.057 0.000 1.123 185 R CA 1.554 57.688 56.100 0.057 0.000 0.975 185 R CB -0.355 30.014 30.300 0.115 0.000 0.866 185 R HN 0.081 nan 8.270 nan 0.000 0.446 186 D N 0.212 120.645 120.400 0.056 0.000 2.317 186 D HA -0.067 4.572 4.640 -0.001 0.000 0.211 186 D C 1.841 178.183 176.300 0.070 0.000 0.966 186 D CA 0.536 54.596 54.000 0.101 0.000 0.876 186 D CB 0.099 41.012 40.800 0.187 0.000 0.927 186 D HN 0.299 nan 8.370 nan 0.000 0.519 187 L N 1.050 122.276 121.223 0.005 0.000 2.056 187 L HA -0.067 4.272 4.340 -0.001 0.000 0.207 187 L C -0.468 176.372 176.870 -0.049 0.000 1.078 187 L CA 1.030 55.833 54.840 -0.062 0.000 0.749 187 L CB -1.540 40.423 42.059 -0.160 0.000 0.901 187 L HN 0.057 nan 8.230 nan 0.000 0.433 188 P HA 0.023 nan 4.420 nan 0.000 0.255 188 P C 1.653 178.961 177.300 0.012 0.000 1.248 188 P CA 0.564 63.656 63.100 -0.013 0.000 0.807 188 P CB 0.308 32.004 31.700 -0.006 0.000 1.150 189 L N -0.928 120.312 121.223 0.029 0.000 2.131 189 L HA 0.132 4.472 4.340 -0.001 0.000 0.206 189 L C 1.508 178.402 176.870 0.040 0.000 1.087 189 L CA 0.969 55.833 54.840 0.041 0.000 0.767 189 L CB -0.127 41.967 42.059 0.060 0.000 0.917 189 L HN 0.082 nan 8.230 nan 0.000 0.441 190 M N -3.067 116.558 119.600 0.042 0.000 2.732 190 M HA 0.556 5.036 4.480 -0.001 0.000 0.272 190 M C -1.333 174.992 176.300 0.042 0.000 1.203 190 M CA -0.896 54.431 55.300 0.045 0.000 0.841 190 M CB 1.668 34.304 32.600 0.060 0.000 1.685 190 M HN -0.245 nan 8.290 nan 0.000 0.492 191 A N 1.742 124.587 122.820 0.042 0.000 2.425 191 A HA 0.561 4.880 4.320 -0.001 0.000 0.249 191 A C 0.343 177.971 177.584 0.072 0.000 1.084 191 A CA -0.086 51.978 52.037 0.045 0.000 0.781 191 A CB 0.109 19.133 19.000 0.040 0.000 1.019 191 A HN 1.818 nan 8.150 nan 0.000 0.490 192 L N 1.395 122.669 121.223 0.086 0.000 3.795 192 L HA -0.094 4.246 4.340 -0.001 0.000 0.489 192 L C -2.047 174.932 176.870 0.182 0.000 1.259 192 L CA 0.505 55.426 54.840 0.135 0.000 0.765 192 L CB -1.331 40.800 42.059 0.121 0.000 1.519 192 L HN 0.669 nan 8.230 nan 0.000 0.842 193 P HA 0.345 nan 4.420 nan 0.000 0.275 193 P C -2.525 175.037 177.300 0.438 0.000 1.228 193 P CA -1.172 62.086 63.100 0.265 0.000 0.786 193 P CB 0.315 32.158 31.700 0.239 0.000 0.927 194 P HA 0.071 nan 4.420 nan 0.000 0.277 194 P C 0.234 177.635 177.300 0.169 0.000 1.240 194 P CA -0.392 62.862 63.100 0.257 0.000 0.798 194 P CB 0.419 32.205 31.700 0.143 0.000 0.979 195 C N 1.495 120.671 119.300 -0.206 0.000 2.705 195 C HA 0.169 4.628 4.460 -0.001 0.000 0.365 195 C C 1.995 176.852 174.990 -0.222 0.000 1.353 195 C CA -0.172 58.371 59.018 -0.792 0.000 2.339 195 C CB -0.906 26.224 27.740 -1.017 0.000 2.576 195 C HN 0.751 nan 8.230 nan 0.000 0.716 196 H N 0.754 119.695 119.070 -0.215 0.000 2.451 196 H HA 0.333 4.888 4.556 -0.001 0.000 0.294 196 H C 0.610 175.952 175.328 0.023 0.000 1.028 196 H CA 1.354 57.397 56.048 -0.008 0.000 1.349 196 H CB 0.294 30.100 29.762 0.074 0.000 1.444 196 H HN 0.966 nan 8.280 nan 0.000 0.538 197 A N 1.172 123.974 122.820 -0.030 0.000 2.449 197 A HA 0.539 4.859 4.320 -0.001 0.000 0.302 197 A C -1.633 175.943 177.584 -0.013 0.000 1.048 197 A CA -0.665 51.370 52.037 -0.002 0.000 0.708 197 A CB 1.805 20.899 19.000 0.156 0.000 1.274 197 A HN 0.305 nan 8.150 nan 0.000 0.410 198 L N 1.890 123.114 121.223 0.001 0.000 2.385 198 L HA 0.723 5.063 4.340 -0.001 0.000 0.273 198 L C -1.112 175.726 176.870 -0.053 0.000 0.990 198 L CA -0.529 54.294 54.840 -0.028 0.000 0.821 198 L CB 1.537 43.563 42.059 -0.055 0.000 1.279 198 L HN 0.868 nan 8.230 nan 0.000 0.412 199 C N 5.070 124.332 119.300 -0.064 0.000 2.319 199 C HA 0.505 4.964 4.460 -0.001 0.000 0.323 199 C C -0.409 174.443 174.990 -0.231 0.000 1.277 199 C CA -0.315 58.593 59.018 -0.183 0.000 1.517 199 C CB 1.165 28.882 27.740 -0.038 0.000 2.206 199 C HN 0.925 nan 8.230 nan 0.000 0.486 200 Q N 4.436 124.056 119.800 -0.300 0.000 2.316 200 Q HA 0.615 4.955 4.340 -0.001 0.000 0.264 200 Q C -1.517 174.279 176.000 -0.340 0.000 0.987 200 Q CA -0.387 55.298 55.803 -0.197 0.000 0.852 200 Q CB 1.118 29.804 28.738 -0.087 0.000 1.287 200 Q HN 0.743 nan 8.270 nan 0.000 0.448 201 F N 2.309 122.306 119.950 0.079 0.000 2.450 201 F HA 0.539 5.065 4.527 -0.001 0.000 0.328 201 F C -0.637 175.264 175.800 0.167 0.000 1.068 201 F CA -0.547 57.519 58.000 0.111 0.000 1.007 201 F CB 1.261 40.303 39.000 0.071 0.000 1.251 201 F HN 0.527 nan 8.300 nan 0.000 0.492 202 Y N 0.431 120.860 120.300 0.216 0.000 2.480 202 Y HA 0.649 5.199 4.550 -0.001 0.000 0.329 202 Y C -2.125 173.832 175.900 0.095 0.000 1.127 202 Y CA -0.969 57.194 58.100 0.106 0.000 1.037 202 Y CB 1.487 39.980 38.460 0.054 0.000 1.320 202 Y HN 0.349 nan 8.280 nan 0.000 0.446 203 V N 6.931 126.640 119.914 -0.343 0.000 2.531 203 V HA 0.794 4.913 4.120 -0.001 0.000 0.301 203 V C -1.216 174.628 176.094 -0.416 0.000 1.034 203 V CA -0.791 61.377 62.300 -0.220 0.000 0.865 203 V CB 1.440 33.190 31.823 -0.121 0.000 0.995 203 V HN 0.660 nan 8.190 nan 0.000 0.424 204 V N 4.353 124.148 119.914 -0.198 0.000 3.048 204 V HA 0.531 4.651 4.120 -0.001 0.000 0.303 204 V C -0.405 175.676 176.094 -0.023 0.000 1.214 204 V CA -0.605 61.614 62.300 -0.134 0.000 0.984 204 V CB 2.357 34.113 31.823 -0.113 0.000 1.054 204 V HN 0.969 nan 8.190 nan 0.000 0.430 205 N N 3.235 121.921 118.700 -0.024 0.000 2.714 205 N HA -0.175 4.565 4.740 -0.001 0.000 0.252 205 N C 0.602 176.110 175.510 -0.004 0.000 1.014 205 N CA 1.390 54.437 53.050 -0.005 0.000 0.735 205 N CB -1.204 37.291 38.487 0.015 0.000 0.924 205 N HN 1.077 nan 8.380 nan 0.000 0.540 206 S N -2.430 113.260 115.700 -0.018 0.000 3.380 206 S HA -0.254 4.216 4.470 -0.001 0.000 0.300 206 S C 0.032 174.628 174.600 -0.007 0.000 1.255 206 S CA 1.389 59.578 58.200 -0.017 0.000 0.963 206 S CB -0.792 62.398 63.200 -0.017 0.000 1.106 206 S HN 0.667 nan 8.310 nan 0.000 0.629 207 E N -0.177 120.030 120.200 0.011 0.000 2.199 207 E HA 0.585 4.935 4.350 -0.001 0.000 0.269 207 E C -0.709 175.931 176.600 0.067 0.000 0.899 207 E CA -0.905 55.515 56.400 0.035 0.000 0.772 207 E CB 1.666 31.401 29.700 0.058 0.000 1.155 207 E HN 0.141 nan 8.360 nan 0.000 0.408 208 L N 2.134 123.401 121.223 0.073 0.000 2.272 208 L HA 0.360 4.699 4.340 -0.001 0.000 0.289 208 L C -0.816 176.174 176.870 0.201 0.000 1.032 208 L CA 0.090 55.011 54.840 0.134 0.000 0.810 208 L CB 1.304 43.416 42.059 0.089 0.000 1.205 208 L HN 0.375 nan 8.230 nan 0.000 0.422 209 S N 3.207 119.081 115.700 0.291 0.000 2.704 209 S HA 0.707 5.177 4.470 -0.001 0.000 0.305 209 S C -1.199 173.571 174.600 0.284 0.000 1.107 209 S CA -0.616 57.737 58.200 0.254 0.000 0.993 209 S CB 1.683 64.985 63.200 0.170 0.000 1.110 209 S HN 0.812 nan 8.310 nan 0.000 0.534 210 C N 1.775 121.177 119.300 0.170 0.000 2.608 210 C HA 0.647 5.107 4.460 -0.001 0.000 0.325 210 C C -1.152 173.798 174.990 -0.068 0.000 1.147 210 C CA -0.362 58.644 59.018 -0.019 0.000 1.359 210 C CB 0.782 28.589 27.740 0.112 0.000 1.912 210 C HN 0.967 nan 8.230 nan 0.000 0.466 211 Q N 3.952 123.627 119.800 -0.209 0.000 2.331 211 Q HA 0.672 5.011 4.340 -0.001 0.000 0.267 211 Q C -1.529 174.340 176.000 -0.218 0.000 1.006 211 Q CA -0.634 55.028 55.803 -0.235 0.000 0.818 211 Q CB 1.653 30.276 28.738 -0.192 0.000 1.276 211 Q HN 0.814 nan 8.270 nan 0.000 0.450 212 L N 5.117 126.210 121.223 -0.217 0.000 2.265 212 L HA 0.405 4.744 4.340 -0.001 0.000 0.289 212 L C -1.875 174.954 176.870 -0.068 0.000 1.033 212 L CA -0.399 54.317 54.840 -0.208 0.000 0.814 212 L CB 0.923 42.805 42.059 -0.294 0.000 1.203 212 L HN 0.678 nan 8.230 nan 0.000 0.423 213 Y N 4.543 124.745 120.300 -0.163 0.000 2.353 213 Y HA 0.506 5.055 4.550 -0.001 0.000 0.340 213 Y C -0.473 175.346 175.900 -0.135 0.000 0.972 213 Y CA -0.212 57.809 58.100 -0.132 0.000 1.157 213 Y CB 0.844 39.219 38.460 -0.142 0.000 1.157 213 Y HN 0.652 nan 8.280 nan 0.000 0.495 214 Q N 5.779 125.275 119.800 -0.506 0.000 2.312 214 Q HA 0.296 4.636 4.340 -0.001 0.000 0.263 214 Q C 0.762 176.417 176.000 -0.575 0.000 0.995 214 Q CA -0.907 54.634 55.803 -0.436 0.000 0.853 214 Q CB 1.827 30.439 28.738 -0.210 0.000 1.300 214 Q HN 0.849 nan 8.270 nan 0.000 0.448 215 R N 0.087 120.363 120.500 -0.374 0.000 2.237 215 R HA -0.018 4.321 4.340 -0.001 0.000 0.219 215 R C 0.253 176.530 176.300 -0.038 0.000 1.080 215 R CA 0.925 56.967 56.100 -0.096 0.000 0.995 215 R CB 0.090 30.412 30.300 0.035 0.000 0.875 215 R HN 0.448 nan 8.270 nan 0.000 0.462 216 S N -1.157 114.506 115.700 -0.062 0.000 2.537 216 S HA 0.648 5.118 4.470 -0.001 0.000 0.270 216 S C -0.716 173.985 174.600 0.168 0.000 1.142 216 S CA -0.449 57.846 58.200 0.157 0.000 0.870 216 S CB 2.192 65.578 63.200 0.310 0.000 1.112 216 S HN 0.283 nan 8.310 nan 0.000 0.466 217 G N 0.773 109.623 108.800 0.083 0.000 2.739 217 G HA2 0.498 4.458 3.960 -0.001 0.000 0.291 217 G HA3 0.498 4.458 3.960 -0.001 0.000 0.291 217 G C -1.668 172.997 174.900 -0.391 0.000 1.478 217 G CA -0.576 44.514 45.100 -0.018 0.000 1.062 217 G HN 0.728 nan 8.290 nan 0.000 0.532 218 D N 3.454 123.745 120.400 -0.181 0.000 2.352 218 D HA 0.099 4.738 4.640 -0.001 0.000 0.245 218 D C 1.556 177.870 176.300 0.024 0.000 1.224 218 D CA -0.507 53.396 54.000 -0.163 0.000 0.879 218 D CB 0.817 41.782 40.800 0.275 0.000 1.057 218 D HN 0.135 nan 8.370 nan 0.000 0.491 219 M N 2.782 122.365 119.600 -0.028 0.000 2.229 219 M HA 0.000 4.479 4.480 -0.001 0.000 0.264 219 M C 1.952 178.422 176.300 0.284 0.000 1.063 219 M CA 0.871 56.250 55.300 0.131 0.000 1.114 219 M CB -0.916 31.695 32.600 0.018 0.000 1.387 219 M HN 0.503 nan 8.290 nan 0.000 0.420 220 G N -0.166 108.802 108.800 0.280 0.000 2.404 220 G HA2 -0.095 3.864 3.960 -0.001 0.000 0.215 220 G HA3 -0.095 3.864 3.960 -0.001 0.000 0.215 220 G C 1.645 176.639 174.900 0.157 0.000 1.174 220 G CA 0.438 45.680 45.100 0.237 0.000 0.780 220 G HN 0.371 nan 8.290 nan 0.000 0.537 221 L N -0.737 120.592 121.223 0.176 0.000 2.519 221 L HA 0.293 4.633 4.340 -0.001 0.000 0.194 221 L C 2.972 179.932 176.870 0.150 0.000 1.072 221 L CA 0.764 55.675 54.840 0.118 0.000 0.845 221 L CB -0.035 42.085 42.059 0.102 0.000 1.138 221 L HN 0.283 nan 8.230 nan 0.000 0.487 222 G N -0.656 108.250 108.800 0.175 0.000 2.394 222 G HA2 -0.134 3.825 3.960 -0.001 0.000 0.215 222 G HA3 -0.134 3.825 3.960 -0.001 0.000 0.215 222 G C 1.502 176.556 174.900 0.257 0.000 1.165 222 G CA 0.732 45.940 45.100 0.179 0.000 0.784 222 G HN 0.109 nan 8.290 nan 0.000 0.535 223 V N 1.964 122.037 119.914 0.265 0.000 2.261 223 V HA -0.096 4.024 4.120 -0.001 0.000 0.246 223 V C 0.320 176.545 176.094 0.219 0.000 1.047 223 V CA 2.239 64.736 62.300 0.329 0.000 1.015 223 V CB -0.902 31.147 31.823 0.377 0.000 0.642 223 V HN 0.266 nan 8.190 nan 0.000 0.446 224 P HA -0.182 nan 4.420 nan 0.000 0.218 224 P C 1.657 178.975 177.300 0.031 0.000 1.148 224 P CA 1.481 64.547 63.100 -0.057 0.000 0.822 224 P CB -0.097 31.545 31.700 -0.097 0.000 0.784 225 F N 0.484 120.431 119.950 -0.005 0.000 2.113 225 F HA -0.169 4.357 4.527 -0.001 0.000 0.297 225 F C 1.887 177.660 175.800 -0.046 0.000 1.103 225 F CA 1.485 59.479 58.000 -0.011 0.000 1.248 225 F CB -0.514 38.497 39.000 0.018 0.000 0.999 225 F HN -0.163 nan 8.300 nan 0.000 0.475 226 N N 0.891 119.739 118.700 0.247 0.000 2.166 226 N HA -0.165 4.574 4.740 -0.001 0.000 0.186 226 N C 2.018 177.469 175.510 -0.098 0.000 1.019 226 N CA 1.733 54.873 53.050 0.150 0.000 0.856 226 N CB -0.512 38.115 38.487 0.233 0.000 0.993 226 N HN 0.366 nan 8.380 nan 0.000 0.426 227 I N 1.174 121.634 120.570 -0.184 0.000 2.163 227 I HA -0.276 3.894 4.170 -0.001 0.000 0.243 227 I C 2.335 178.100 176.117 -0.587 0.000 1.085 227 I CA 1.280 62.346 61.300 -0.389 0.000 1.347 227 I CB -0.346 37.458 38.000 -0.327 0.000 1.044 227 I HN 0.069 nan 8.210 nan 0.000 0.408 228 A N 0.131 122.710 122.820 -0.402 0.000 1.902 228 A HA -0.187 4.132 4.320 -0.001 0.000 0.217 228 A C 2.490 179.928 177.584 -0.244 0.000 1.181 228 A CA 2.196 54.056 52.037 -0.296 0.000 0.623 228 A CB -0.742 18.176 19.000 -0.137 0.000 0.818 228 A HN 0.412 nan 8.150 nan 0.000 0.443 229 S N -1.281 114.206 115.700 -0.355 0.000 2.356 229 S HA -0.156 4.314 4.470 -0.001 0.000 0.223 229 S C 1.819 176.189 174.600 -0.384 0.000 1.032 229 S CA 1.646 59.613 58.200 -0.388 0.000 1.005 229 S CB -0.579 62.393 63.200 -0.380 0.000 0.867 229 S HN 0.670 nan 8.310 nan 0.000 0.449 230 Y N 1.401 121.453 120.300 -0.413 0.000 2.395 230 Y HA 0.159 4.709 4.550 -0.001 0.000 0.293 230 Y C 2.542 178.147 175.900 -0.491 0.000 1.123 230 Y CA 0.400 58.250 58.100 -0.416 0.000 1.227 230 Y CB -0.480 37.702 38.460 -0.464 0.000 1.012 230 Y HN 0.264 nan 8.280 nan 0.000 0.552 231 A N -0.155 122.308 122.820 -0.595 0.000 1.898 231 A HA -0.173 4.146 4.320 -0.001 0.000 0.216 231 A C 2.110 179.788 177.584 0.156 0.000 1.181 231 A CA 1.513 53.337 52.037 -0.355 0.000 0.620 231 A CB -0.976 17.530 19.000 -0.823 0.000 0.819 231 A HN 0.418 nan 8.150 nan 0.000 0.442 232 L N -0.602 120.734 121.223 0.189 0.000 2.012 232 L HA -0.135 4.204 4.340 -0.001 0.000 0.210 232 L C 2.231 179.126 176.870 0.041 0.000 1.073 232 L CA 2.148 57.086 54.840 0.163 0.000 0.748 232 L CB -0.678 41.355 42.059 -0.043 0.000 0.891 232 L HN 0.345 nan 8.230 nan 0.000 0.431 233 L N -0.917 120.286 121.223 -0.033 0.000 2.042 233 L HA -0.189 4.150 4.340 -0.001 0.000 0.210 233 L C 2.294 179.236 176.870 0.120 0.000 1.076 233 L CA 2.481 57.317 54.840 -0.007 0.000 0.749 233 L CB -1.074 40.965 42.059 -0.035 0.000 0.893 233 L HN 0.361 nan 8.230 nan 0.000 0.432 234 T N -1.618 113.075 114.554 0.231 0.000 2.777 234 T HA -0.176 4.174 4.350 -0.001 0.000 0.266 234 T C 1.683 176.500 174.700 0.194 0.000 1.040 234 T CA 1.608 63.883 62.100 0.291 0.000 1.141 234 T CB -0.453 68.615 68.868 0.332 0.000 0.868 234 T HN 0.312 nan 8.240 nan 0.000 0.444 235 Y N 1.224 121.597 120.300 0.122 0.000 2.165 235 Y HA -0.090 4.459 4.550 -0.001 0.000 0.286 235 Y C 2.489 178.450 175.900 0.101 0.000 1.155 235 Y CA 1.240 59.417 58.100 0.129 0.000 1.164 235 Y CB -0.449 38.102 38.460 0.151 0.000 0.978 235 Y HN 0.177 nan 8.280 nan 0.000 0.513 236 M N -1.290 118.399 119.600 0.147 0.000 2.099 236 M HA -0.215 4.265 4.480 -0.001 0.000 0.262 236 M C 1.838 178.249 176.300 0.185 0.000 1.067 236 M CA 1.246 56.525 55.300 -0.036 0.000 1.124 236 M CB -0.324 32.085 32.600 -0.318 0.000 1.353 236 M HN 0.157 nan 8.290 nan 0.000 0.410 237 I N 0.607 121.223 120.570 0.075 0.000 2.226 237 I HA -0.196 3.974 4.170 -0.001 0.000 0.245 237 I C 2.721 178.854 176.117 0.028 0.000 1.100 237 I CA 1.566 62.862 61.300 -0.006 0.000 1.374 237 I CB -1.812 36.026 38.000 -0.271 0.000 1.057 237 I HN 0.217 nan 8.210 nan 0.000 0.413 238 A N 0.015 122.860 122.820 0.040 0.000 1.902 238 A HA -0.281 4.038 4.320 -0.001 0.000 0.217 238 A C 2.310 179.941 177.584 0.078 0.000 1.181 238 A CA 2.008 54.059 52.037 0.023 0.000 0.623 238 A CB -1.140 17.845 19.000 -0.026 0.000 0.818 238 A HN 0.553 nan 8.150 nan 0.000 0.443 239 H N 0.748 119.872 119.070 0.089 0.000 2.289 239 H HA -0.145 4.410 4.556 -0.001 0.000 0.296 239 H C 1.819 177.214 175.328 0.112 0.000 1.091 239 H CA 2.388 58.521 56.048 0.142 0.000 1.274 239 H CB -0.248 29.692 29.762 0.297 0.000 1.364 239 H HN 0.557 nan 8.280 nan 0.000 0.490 240 I N -0.977 119.759 120.570 0.278 0.000 2.928 240 I HA -0.018 4.151 4.170 -0.001 0.000 0.266 240 I C 1.420 177.548 176.117 0.019 0.000 1.234 240 I CA 1.434 62.818 61.300 0.141 0.000 1.483 240 I CB -0.234 37.871 38.000 0.176 0.000 1.097 240 I HN 0.351 nan 8.210 nan 0.000 0.455 241 T N -2.424 112.132 114.554 0.003 0.000 3.069 241 T HA 0.405 4.754 4.350 -0.001 0.000 0.252 241 T C 1.471 176.142 174.700 -0.048 0.000 1.053 241 T CA 0.282 62.363 62.100 -0.032 0.000 0.964 241 T CB 0.144 68.985 68.868 -0.045 0.000 1.005 241 T HN 0.661 nan 8.240 nan 0.000 0.532 242 G N 1.344 110.103 108.800 -0.067 0.000 2.198 242 G HA2 -0.194 3.766 3.960 -0.001 0.000 0.257 242 G HA3 -0.194 3.766 3.960 -0.001 0.000 0.257 242 G C -0.208 174.656 174.900 -0.059 0.000 1.042 242 G CA 0.340 45.390 45.100 -0.082 0.000 0.791 242 G HN 0.632 nan 8.290 nan 0.000 0.502 243 L N -1.452 119.742 121.223 -0.048 0.000 2.303 243 L HA 0.669 5.009 4.340 -0.001 0.000 0.266 243 L C 0.510 177.356 176.870 -0.041 0.000 1.011 243 L CA -1.248 53.570 54.840 -0.037 0.000 0.818 243 L CB 1.655 43.697 42.059 -0.028 0.000 1.326 243 L HN 0.003 nan 8.230 nan 0.000 0.435 244 K N 1.387 121.765 120.400 -0.038 0.000 2.156 244 K HA 0.379 4.699 4.320 -0.001 0.000 0.271 244 K C -2.463 174.089 176.600 -0.081 0.000 0.995 244 K CA -1.599 54.653 56.287 -0.058 0.000 0.890 244 K CB 1.132 33.613 32.500 -0.032 0.000 1.073 244 K HN 0.172 nan 8.250 nan 0.000 0.454 245 P HA -0.033 nan 4.420 nan 0.000 0.268 245 P C -0.172 177.093 177.300 -0.058 0.000 1.205 245 P CA 0.075 63.058 63.100 -0.195 0.000 0.771 245 P CB 1.104 32.448 31.700 -0.592 0.000 0.858 246 G N 2.214 111.030 108.800 0.026 0.000 2.754 246 G HA2 0.151 4.110 3.960 -0.001 0.000 0.210 246 G HA3 0.151 4.110 3.960 -0.001 0.000 0.210 246 G C -0.560 174.389 174.900 0.082 0.000 2.092 246 G CA 0.035 45.174 45.100 0.065 0.000 0.766 246 G HN 0.391 nan 8.290 nan 0.000 0.745 247 D N -0.456 120.001 120.400 0.096 0.000 2.340 247 D HA 0.458 5.097 4.640 -0.001 0.000 0.240 247 D C -1.582 174.821 176.300 0.173 0.000 1.001 247 D CA -0.341 53.719 54.000 0.099 0.000 0.888 247 D CB 2.643 43.454 40.800 0.018 0.000 1.310 247 D HN 0.051 nan 8.370 nan 0.000 0.474 248 F N 1.923 121.904 119.950 0.052 0.000 2.411 248 F HA 0.470 4.996 4.527 -0.001 0.000 0.352 248 F C -1.056 174.792 175.800 0.081 0.000 1.123 248 F CA -0.851 57.178 58.000 0.049 0.000 1.044 248 F CB 0.494 39.510 39.000 0.027 0.000 1.135 248 F HN 0.108 nan 8.300 nan 0.000 0.461 249 I N 6.463 126.580 120.570 -0.755 0.000 2.362 249 I HA 0.240 4.410 4.170 -0.001 0.000 0.289 249 I C -0.842 174.761 176.117 -0.857 0.000 0.994 249 I CA -0.475 60.456 61.300 -0.615 0.000 1.158 249 I CB 1.141 38.939 38.000 -0.336 0.000 1.315 249 I HN 0.497 nan 8.210 nan 0.000 0.451 250 H N 4.748 123.397 119.070 -0.703 0.000 2.504 250 H HA 0.602 5.158 4.556 -0.001 0.000 0.322 250 H C -1.123 174.049 175.328 -0.260 0.000 1.055 250 H CA -0.627 55.131 56.048 -0.483 0.000 1.231 250 H CB 1.204 30.872 29.762 -0.157 0.000 1.417 250 H HN 0.535 nan 8.280 nan 0.000 0.472 251 T N 6.686 121.145 114.554 -0.157 0.000 2.824 251 T HA 0.473 4.823 4.350 -0.001 0.000 0.282 251 T C -0.178 174.220 174.700 -0.502 0.000 0.993 251 T CA -0.685 61.248 62.100 -0.277 0.000 0.967 251 T CB 0.788 69.585 68.868 -0.119 0.000 0.960 251 T HN 0.380 nan 8.240 nan 0.000 0.441 252 L N 1.802 122.715 121.223 -0.517 0.000 2.342 252 L HA 0.654 4.994 4.340 -0.001 0.000 0.271 252 L C 1.357 177.886 176.870 -0.568 0.000 1.008 252 L CA -0.919 53.584 54.840 -0.561 0.000 0.818 252 L CB 1.776 43.608 42.059 -0.379 0.000 1.296 252 L HN 0.813 nan 8.230 nan 0.000 0.427 253 G N 0.073 108.558 108.800 -0.525 0.000 2.586 253 G HA2 -0.117 3.843 3.960 -0.001 0.000 0.199 253 G HA3 -0.117 3.843 3.960 -0.001 0.000 0.199 253 G C -0.006 174.927 174.900 0.055 0.000 1.614 253 G CA 0.064 45.018 45.100 -0.243 0.000 0.921 253 G HN 0.621 nan 8.290 nan 0.000 0.428 254 D N 1.733 122.309 120.400 0.293 0.000 2.383 254 D HA 0.438 5.077 4.640 -0.001 0.000 0.245 254 D C 0.092 176.542 176.300 0.250 0.000 1.263 254 D CA -0.251 53.943 54.000 0.324 0.000 0.936 254 D CB 0.372 41.320 40.800 0.247 0.000 1.053 254 D HN 0.306 nan 8.370 nan 0.000 0.507 255 A N 4.735 127.628 122.820 0.120 0.000 2.302 255 A HA 0.528 4.848 4.320 -0.001 0.000 0.295 255 A C -0.528 177.081 177.584 0.041 0.000 1.235 255 A CA -0.427 51.609 52.037 -0.002 0.000 0.876 255 A CB 0.005 18.972 19.000 -0.055 0.000 1.133 255 A HN 0.805 nan 8.150 nan 0.000 0.533 256 H N -0.476 118.575 119.070 -0.032 0.000 2.961 256 H HA 0.767 5.322 4.556 -0.001 0.000 0.371 256 H C -1.367 173.907 175.328 -0.090 0.000 1.190 256 H CA -1.138 54.851 56.048 -0.097 0.000 1.138 256 H CB 1.069 30.721 29.762 -0.184 0.000 1.816 256 H HN 0.371 nan 8.280 nan 0.000 0.551 257 I N 2.552 123.113 120.570 -0.014 0.000 2.389 257 I HA 0.181 4.351 4.170 -0.001 0.000 0.288 257 I C -0.738 175.335 176.117 -0.073 0.000 0.999 257 I CA -0.883 60.428 61.300 0.017 0.000 1.129 257 I CB 0.967 38.992 38.000 0.041 0.000 1.288 257 I HN 0.550 nan 8.210 nan 0.000 0.444 258 Y N 5.519 125.818 120.300 -0.002 0.000 2.610 258 Y HA 0.014 4.564 4.550 -0.001 0.000 0.332 258 Y C 1.410 177.217 175.900 -0.154 0.000 1.201 258 Y CA 0.198 58.184 58.100 -0.191 0.000 1.465 258 Y CB 0.559 38.687 38.460 -0.553 0.000 1.283 258 Y HN 0.518 nan 8.280 nan 0.000 0.563 259 L N 1.688 122.939 121.223 0.046 0.000 2.081 259 L HA -0.296 4.043 4.340 -0.001 0.000 0.212 259 L C 1.525 178.429 176.870 0.057 0.000 1.080 259 L CA 1.282 56.145 54.840 0.038 0.000 0.754 259 L CB -0.313 41.764 42.059 0.031 0.000 0.893 259 L HN 0.676 nan 8.230 nan 0.000 0.433 260 N N -0.850 117.877 118.700 0.045 0.000 2.550 260 N HA -0.095 4.645 4.740 -0.001 0.000 0.186 260 N C 1.394 177.039 175.510 0.224 0.000 1.110 260 N CA 0.804 53.910 53.050 0.093 0.000 0.912 260 N CB -0.146 38.383 38.487 0.070 0.000 0.968 260 N HN 0.555 nan 8.380 nan 0.000 0.448 261 H N -0.921 118.216 119.070 0.113 0.000 2.575 261 H HA 0.212 4.767 4.556 -0.001 0.000 0.267 261 H C 1.461 176.835 175.328 0.076 0.000 0.966 261 H CA -0.462 55.648 56.048 0.102 0.000 1.165 261 H CB 0.824 30.672 29.762 0.144 0.000 1.433 261 H HN 0.058 nan 8.280 nan 0.000 0.544 262 I N 1.425 122.102 120.570 0.178 0.000 2.118 262 I HA -0.260 3.909 4.170 -0.001 0.000 0.241 262 I C 2.135 178.298 176.117 0.078 0.000 1.070 262 I CA 1.456 62.817 61.300 0.101 0.000 1.327 262 I CB -0.562 37.475 38.000 0.061 0.000 1.034 262 I HN 0.369 nan 8.210 nan 0.000 0.405 263 E N 0.426 120.671 120.200 0.074 0.000 2.051 263 E HA -0.159 4.190 4.350 -0.001 0.000 0.192 263 E C 0.009 176.638 176.600 0.049 0.000 0.991 263 E CA 1.289 57.720 56.400 0.052 0.000 0.799 263 E CB -1.779 27.948 29.700 0.044 0.000 0.748 263 E HN 0.404 nan 8.360 nan 0.000 0.449 264 P HA -0.103 nan 4.420 nan 0.000 0.216 264 P C 1.704 179.030 177.300 0.044 0.000 1.150 264 P CA 0.963 64.089 63.100 0.043 0.000 0.837 264 P CB -0.089 31.633 31.700 0.036 0.000 0.786 265 L N -0.720 120.541 121.223 0.063 0.000 2.093 265 L HA -0.162 4.177 4.340 -0.001 0.000 0.208 265 L C 2.344 179.233 176.870 0.032 0.000 1.085 265 L CA 1.540 56.415 54.840 0.059 0.000 0.755 265 L CB -0.658 41.444 42.059 0.073 0.000 0.904 265 L HN -0.036 nan 8.230 nan 0.000 0.435 266 K N 0.135 120.551 120.400 0.027 0.000 2.097 266 K HA -0.148 4.172 4.320 -0.001 0.000 0.206 266 K C 2.027 178.629 176.600 0.004 0.000 1.049 266 K CA 1.281 57.575 56.287 0.012 0.000 0.933 266 K CB -0.132 32.376 32.500 0.013 0.000 0.717 266 K HN 0.280 nan 8.250 nan 0.000 0.442 267 I N 0.821 121.395 120.570 0.007 0.000 2.286 267 I HA -0.261 3.908 4.170 -0.001 0.000 0.245 267 I C 2.735 178.839 176.117 -0.022 0.000 1.104 267 I CA 1.044 62.341 61.300 -0.005 0.000 1.397 267 I CB -0.164 37.837 38.000 0.002 0.000 1.072 267 I HN 0.215 nan 8.210 nan 0.000 0.417 268 Q N 1.212 121.009 119.800 -0.006 0.000 2.170 268 Q HA -0.193 4.146 4.340 -0.001 0.000 0.203 268 Q C 2.303 178.283 176.000 -0.033 0.000 0.976 268 Q CA 1.415 57.208 55.803 -0.016 0.000 0.858 268 Q CB -0.048 28.718 28.738 0.048 0.000 0.907 268 Q HN 0.520 nan 8.270 nan 0.000 0.433 269 L N 0.417 121.632 121.223 -0.013 0.000 2.265 269 L HA -0.205 4.134 4.340 -0.001 0.000 0.215 269 L C 2.098 178.943 176.870 -0.041 0.000 1.117 269 L CA 1.068 55.897 54.840 -0.019 0.000 0.782 269 L CB -0.215 41.835 42.059 -0.015 0.000 0.914 269 L HN 0.357 nan 8.230 nan 0.000 0.441 270 Q N -0.312 119.456 119.800 -0.053 0.000 2.451 270 Q HA 0.023 4.362 4.340 -0.001 0.000 0.206 270 Q C 0.220 176.160 176.000 -0.100 0.000 0.947 270 Q CA 0.252 56.021 55.803 -0.058 0.000 0.937 270 Q CB 0.218 28.931 28.738 -0.043 0.000 1.025 270 Q HN 0.466 nan 8.270 nan 0.000 0.511 271 R N 1.155 121.549 120.500 -0.176 0.000 2.349 271 R HA 0.223 4.563 4.340 -0.001 0.000 0.299 271 R C -0.325 175.846 176.300 -0.216 0.000 1.027 271 R CA -0.298 55.590 56.100 -0.352 0.000 0.958 271 R CB 1.084 30.922 30.300 -0.771 0.000 1.047 271 R HN 0.053 nan 8.270 nan 0.000 0.468 272 E N 4.159 124.303 120.200 -0.093 0.000 2.229 272 E HA 0.180 4.530 4.350 -0.001 0.000 0.283 272 E C -2.141 174.469 176.600 0.017 0.000 1.030 272 E CA -2.182 54.208 56.400 -0.018 0.000 0.836 272 E CB 0.931 30.643 29.700 0.020 0.000 1.068 272 E HN 0.221 nan 8.360 nan 0.000 0.401 273 P HA -0.001 nan 4.420 nan 0.000 0.266 273 P C -0.941 176.216 177.300 -0.237 0.000 1.193 273 P CA 0.230 63.132 63.100 -0.330 0.000 0.770 273 P CB 0.551 31.706 31.700 -0.908 0.000 0.836 274 R N 3.252 123.674 120.500 -0.130 0.000 2.643 274 R HA 0.497 4.836 4.340 -0.001 0.000 0.272 274 R C -2.225 174.160 176.300 0.141 0.000 0.995 274 R CA -2.109 53.986 56.100 -0.009 0.000 1.032 274 R CB -0.327 29.961 30.300 -0.019 0.000 1.126 274 R HN 0.314 nan 8.270 nan 0.000 0.505 275 P HA -0.104 nan 4.420 nan 0.000 0.263 275 P C -0.611 176.801 177.300 0.187 0.000 1.175 275 P CA 0.424 63.603 63.100 0.133 0.000 0.761 275 P CB 0.274 32.026 31.700 0.087 0.000 0.794 276 F N 4.735 124.768 119.950 0.138 0.000 2.589 276 F HA 0.079 4.606 4.527 -0.001 0.000 0.352 276 F C -1.030 174.835 175.800 0.109 0.000 1.168 276 F CA -1.380 56.698 58.000 0.130 0.000 1.353 276 F CB -0.975 38.042 39.000 0.028 0.000 1.116 276 F HN 0.325 nan 8.300 nan 0.000 0.608 277 P HA 0.172 nan 4.420 nan 0.000 0.277 277 P C -1.211 176.137 177.300 0.079 0.000 1.276 277 P CA -0.479 62.717 63.100 0.160 0.000 0.788 277 P CB 0.947 32.672 31.700 0.042 0.000 1.114 278 K N -0.515 119.879 120.400 -0.010 0.000 2.208 278 K HA 0.566 4.885 4.320 -0.001 0.000 0.247 278 K C -0.765 175.691 176.600 -0.240 0.000 0.953 278 K CA -0.930 55.330 56.287 -0.044 0.000 0.837 278 K CB 1.093 33.596 32.500 0.006 0.000 1.131 278 K HN 0.231 nan 8.250 nan 0.000 0.431 279 L N 2.500 123.531 121.223 -0.320 0.000 2.305 279 L HA 0.382 4.721 4.340 -0.001 0.000 0.284 279 L C -1.115 175.622 176.870 -0.221 0.000 1.013 279 L CA -0.359 54.147 54.840 -0.557 0.000 0.819 279 L CB 1.003 42.349 42.059 -1.187 0.000 1.227 279 L HN 0.442 nan 8.230 nan 0.000 0.417 280 R N 6.000 126.411 120.500 -0.149 0.000 2.514 280 R HA 0.549 4.889 4.340 -0.001 0.000 0.301 280 R C -0.908 175.356 176.300 -0.059 0.000 0.962 280 R CA -0.634 55.441 56.100 -0.041 0.000 0.882 280 R CB 1.476 31.755 30.300 -0.035 0.000 1.143 280 R HN 0.657 nan 8.270 nan 0.000 0.452 281 I N 4.078 124.623 120.570 -0.043 0.000 2.315 281 I HA 0.156 4.326 4.170 -0.001 0.000 0.291 281 I C 1.308 177.351 176.117 -0.123 0.000 1.006 281 I CA -0.268 60.909 61.300 -0.205 0.000 1.265 281 I CB 1.047 38.906 38.000 -0.234 0.000 1.387 281 I HN 0.397 nan 8.210 nan 0.000 0.475 282 L N 5.811 126.931 121.223 -0.172 0.000 2.591 282 L HA 0.268 4.608 4.340 -0.001 0.000 0.228 282 L C 0.830 177.665 176.870 -0.058 0.000 1.133 282 L CA 0.316 55.105 54.840 -0.085 0.000 0.880 282 L CB -0.248 41.763 42.059 -0.080 0.000 1.033 282 L HN 0.577 nan 8.230 nan 0.000 0.450 283 R N 0.010 120.468 120.500 -0.071 0.000 2.707 283 R HA 0.316 4.655 4.340 -0.001 0.000 0.272 283 R C -0.854 175.466 176.300 0.033 0.000 1.011 283 R CA -0.773 55.304 56.100 -0.038 0.000 0.893 283 R CB 1.667 31.917 30.300 -0.083 0.000 1.233 283 R HN -0.166 nan 8.270 nan 0.000 0.464 284 K N 2.208 122.649 120.400 0.068 0.000 2.349 284 K HA 0.219 4.539 4.320 -0.001 0.000 0.289 284 K C -0.915 175.733 176.600 0.079 0.000 1.064 284 K CA -0.117 56.264 56.287 0.157 0.000 0.947 284 K CB 1.155 33.686 32.500 0.051 0.000 1.007 284 K HN 0.226 nan 8.250 nan 0.000 0.478 285 V N 3.892 123.909 119.914 0.172 0.000 2.459 285 V HA 0.118 4.237 4.120 -0.001 0.000 0.295 285 V C 0.701 176.726 176.094 -0.115 0.000 1.029 285 V CA -0.529 61.645 62.300 -0.210 0.000 0.874 285 V CB 1.558 32.856 31.823 -0.874 0.000 0.985 285 V HN 0.792 nan 8.190 nan 0.000 0.438 286 E N 2.535 122.644 120.200 -0.152 0.000 2.251 286 E HA 0.166 4.516 4.350 -0.001 0.000 0.194 286 E C 0.003 176.550 176.600 -0.089 0.000 0.964 286 E CA 0.277 56.623 56.400 -0.089 0.000 0.868 286 E CB 0.595 30.255 29.700 -0.068 0.000 0.828 286 E HN 0.520 nan 8.360 nan 0.000 0.481 287 K N 0.384 120.701 120.400 -0.138 0.000 2.318 287 K HA 0.245 4.565 4.320 -0.001 0.000 0.249 287 K C 0.235 176.782 176.600 -0.087 0.000 0.942 287 K CA -0.487 55.753 56.287 -0.078 0.000 0.808 287 K CB 2.195 34.666 32.500 -0.049 0.000 1.189 287 K HN -0.147 nan 8.250 nan 0.000 0.428 288 I N 2.117 122.714 120.570 0.046 0.000 2.264 288 I HA -0.251 3.919 4.170 -0.001 0.000 0.248 288 I C 0.619 176.864 176.117 0.213 0.000 1.111 288 I CA 2.002 63.427 61.300 0.208 0.000 1.382 288 I CB -0.086 38.022 38.000 0.180 0.000 1.060 288 I HN 0.691 nan 8.210 nan 0.000 0.418 289 D N -0.044 120.419 120.400 0.105 0.000 2.350 289 D HA -0.131 4.509 4.640 -0.001 0.000 0.216 289 D C 1.279 177.626 176.300 0.078 0.000 0.968 289 D CA 0.779 54.841 54.000 0.104 0.000 0.894 289 D CB -0.169 40.673 40.800 0.070 0.000 0.909 289 D HN 0.390 nan 8.370 nan 0.000 0.520 290 D N -0.370 120.024 120.400 -0.009 0.000 2.354 290 D HA 0.012 4.651 4.640 -0.001 0.000 0.209 290 D C 0.116 176.383 176.300 -0.056 0.000 1.015 290 D CA 0.013 53.970 54.000 -0.071 0.000 0.867 290 D CB 0.010 40.710 40.800 -0.167 0.000 0.933 290 D HN 0.151 nan 8.370 nan 0.000 0.520 291 F N 1.816 121.808 119.950 0.070 0.000 2.572 291 F HA 0.131 4.657 4.527 -0.001 0.000 0.370 291 F C 1.218 177.097 175.800 0.133 0.000 1.103 291 F CA 0.299 58.362 58.000 0.106 0.000 1.286 291 F CB 0.543 39.685 39.000 0.235 0.000 1.105 291 F HN -0.458 nan 8.300 nan 0.000 0.583 292 K N 1.373 121.979 120.400 0.343 0.000 2.340 292 K HA 0.642 4.962 4.320 -0.001 0.000 0.244 292 K C 0.578 177.371 176.600 0.322 0.000 0.973 292 K CA -0.668 55.766 56.287 0.244 0.000 0.828 292 K CB 1.765 34.344 32.500 0.131 0.000 1.226 292 K HN 0.520 nan 8.250 nan 0.000 0.437 293 A N 1.305 124.249 122.820 0.206 0.000 1.978 293 A HA -0.195 4.125 4.320 -0.001 0.000 0.220 293 A C 1.384 179.116 177.584 0.246 0.000 1.170 293 A CA 1.756 53.904 52.037 0.185 0.000 0.636 293 A CB -0.535 18.480 19.000 0.025 0.000 0.810 293 A HN 0.824 nan 8.150 nan 0.000 0.448 294 E N 0.619 120.910 120.200 0.152 0.000 2.409 294 E HA -0.086 4.263 4.350 -0.001 0.000 0.198 294 E C 0.788 177.418 176.600 0.050 0.000 1.024 294 E CA 0.925 57.383 56.400 0.095 0.000 0.861 294 E CB -0.152 29.581 29.700 0.054 0.000 0.788 294 E HN 0.541 nan 8.360 nan 0.000 0.521 295 D N -0.337 120.067 120.400 0.007 0.000 2.363 295 D HA -0.021 4.618 4.640 -0.001 0.000 0.220 295 D C -0.351 175.652 176.300 -0.494 0.000 0.994 295 D CA 0.585 54.421 54.000 -0.273 0.000 0.890 295 D CB 0.087 40.650 40.800 -0.396 0.000 0.906 295 D HN 0.145 nan 8.370 nan 0.000 0.530 296 F N 0.345 120.302 119.950 0.013 0.000 2.495 296 F HA 0.386 4.913 4.527 -0.001 0.000 0.327 296 F C 0.363 176.161 175.800 -0.004 0.000 1.103 296 F CA -0.979 57.016 58.000 -0.009 0.000 0.949 296 F CB 1.861 40.879 39.000 0.028 0.000 1.142 296 F HN -0.410 nan 8.300 nan 0.000 0.457 297 Q N 3.544 123.392 119.800 0.080 0.000 2.275 297 Q HA 0.432 4.771 4.340 -0.001 0.000 0.266 297 Q C -1.653 174.238 176.000 -0.182 0.000 1.002 297 Q CA -0.596 55.196 55.803 -0.017 0.000 0.761 297 Q CB 1.557 30.281 28.738 -0.024 0.000 1.255 297 Q HN 0.549 nan 8.270 nan 0.000 0.446 298 I N 3.413 123.805 120.570 -0.297 0.000 2.395 298 I HA 0.241 4.411 4.170 -0.001 0.000 0.289 298 I C -0.045 175.942 176.117 -0.217 0.000 1.023 298 I CA 0.180 61.195 61.300 -0.474 0.000 1.350 298 I CB 1.253 38.761 38.000 -0.821 0.000 1.409 298 I HN 0.755 nan 8.210 nan 0.000 0.507 299 E N 3.122 123.222 120.200 -0.167 0.000 2.222 299 E HA 0.501 4.850 4.350 -0.001 0.000 0.267 299 E C 0.400 176.999 176.600 -0.002 0.000 0.884 299 E CA -0.540 55.826 56.400 -0.057 0.000 0.764 299 E CB 1.822 31.497 29.700 -0.041 0.000 1.169 299 E HN 0.813 nan 8.360 nan 0.000 0.413 300 G N 2.216 111.037 108.800 0.035 0.000 2.221 300 G HA2 -0.311 3.648 3.960 -0.001 0.000 0.265 300 G HA3 -0.311 3.648 3.960 -0.001 0.000 0.265 300 G C -0.600 174.383 174.900 0.138 0.000 1.041 300 G CA 0.194 45.334 45.100 0.067 0.000 0.807 300 G HN 0.452 nan 8.290 nan 0.000 0.502 301 Y N 1.407 121.691 120.300 -0.027 0.000 2.404 301 Y HA 0.504 5.053 4.550 -0.001 0.000 0.344 301 Y C 0.173 176.073 175.900 0.001 0.000 0.995 301 Y CA -1.721 56.373 58.100 -0.011 0.000 1.201 301 Y CB 0.598 39.026 38.460 -0.054 0.000 1.151 301 Y HN 0.161 nan 8.280 nan 0.000 0.517 302 N N 8.702 127.276 118.700 -0.211 0.000 2.813 302 N HA 0.204 4.943 4.740 -0.001 0.000 0.282 302 N C -3.011 172.274 175.510 -0.375 0.000 1.748 302 N CA -1.088 51.805 53.050 -0.262 0.000 0.860 302 N CB 1.233 39.646 38.487 -0.124 0.000 1.204 302 N HN 0.415 nan 8.380 nan 0.000 0.490 303 P HA 0.217 nan 4.420 nan 0.000 0.276 303 P C -0.025 177.127 177.300 -0.246 0.000 1.252 303 P CA -0.043 62.804 63.100 -0.422 0.000 0.802 303 P CB 1.135 32.499 31.700 -0.560 0.000 1.035 304 H N 0.257 119.262 119.070 -0.108 0.000 2.730 304 H HA 0.211 4.767 4.556 -0.001 0.000 0.376 304 H C -1.635 173.662 175.328 -0.051 0.000 1.299 304 H CA -0.366 55.645 56.048 -0.063 0.000 1.447 304 H CB -1.065 28.678 29.762 -0.031 0.000 1.493 304 H HN 0.341 nan 8.280 nan 0.000 0.619 305 P HA -0.000 nan 4.420 nan 0.000 0.270 305 P C -0.470 176.865 177.300 0.058 0.000 1.223 305 P CA -0.117 63.014 63.100 0.052 0.000 0.785 305 P CB 0.392 32.119 31.700 0.046 0.000 0.923 306 T N 2.038 116.618 114.554 0.042 0.000 2.933 306 T HA 0.101 4.450 4.350 -0.001 0.000 0.306 306 T C 0.491 175.210 174.700 0.032 0.000 1.045 306 T CA 0.638 62.763 62.100 0.043 0.000 1.143 306 T CB -0.489 68.393 68.868 0.023 0.000 1.003 306 T HN 0.173 nan 8.240 nan 0.000 0.540 307 I N 3.671 124.261 120.570 0.033 0.000 2.362 307 I HA 0.271 4.441 4.170 -0.001 0.000 0.289 307 I C 0.175 176.290 176.117 -0.004 0.000 0.994 307 I CA -1.163 60.146 61.300 0.016 0.000 1.158 307 I CB 1.339 39.352 38.000 0.022 0.000 1.315 307 I HN 0.234 nan 8.210 nan 0.000 0.451 308 K N 7.641 128.033 120.400 -0.013 0.000 2.349 308 K HA 0.496 4.815 4.320 -0.001 0.000 0.288 308 K C -0.412 176.160 176.600 -0.047 0.000 1.058 308 K CA 0.146 56.416 56.287 -0.028 0.000 0.953 308 K CB 1.012 33.499 32.500 -0.022 0.000 0.997 308 K HN 0.590 nan 8.250 nan 0.000 0.477 309 M N 0.000 119.545 119.600 -0.092 0.000 2.572 309 M HA 0.000 4.479 4.480 -0.001 0.000 0.227 309 M CA 0.000 55.189 55.300 -0.185 0.000 0.988 309 M CB 0.000 32.273 32.600 -0.545 0.000 1.302 309 M HN 0.000 nan 8.290 nan 0.000 0.411