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 2cm3_1_A DATA FIRST_RESID 7 DATA SEQUENCE FEQIDKSGSW AAIYQDIRHE ASDFPCRVAK LPKNKNRNRY RDVSPFDHSR DATA SEQUENCE IKLHQEDNDY INASLIKMEE AQRSYILTQG PLPNTCGHFW EMVWEQKSRG DATA SEQUENCE VVMLNRVMEK GSLKCAQYWP QKEEKEMIFE DTNLKLTLIS EDIKSYYTVR DATA SEQUENCE QLELENLTTQ ETREILHFHY TTWPDFGVPE SPASFLNFLF KVRESGSLSP DATA SEQUENCE EHGPVVVHCS AGIGRSGTFC LADTCLLLMD KRKDPSSVDI KKVLLEMRKF DATA SEQUENCE RMGLIQTADQ LRFSYLAVIE GAKFI 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 7 F HA 0.000 nan 4.527 nan 0.000 0.279 7 F C 0.000 175.830 175.800 0.050 0.000 0.967 7 F CA 0.000 58.073 58.000 0.121 0.000 1.383 7 F CB 0.000 39.125 39.000 0.208 0.000 1.145 8 E N 0.717 121.030 120.200 0.188 0.000 2.013 8 E HA -0.277 4.072 4.350 -0.001 0.000 0.202 8 E C 1.709 178.279 176.600 -0.050 0.000 1.018 8 E CA 2.227 58.678 56.400 0.085 0.000 0.834 8 E CB -0.164 29.587 29.700 0.086 0.000 0.770 8 E HN 0.359 nan 8.360 nan 0.000 0.459 9 Q N 0.208 119.964 119.800 -0.073 0.000 2.045 9 Q HA -0.212 4.127 4.340 -0.001 0.000 0.206 9 Q C 2.440 178.293 176.000 -0.244 0.000 0.991 9 Q CA 1.666 57.393 55.803 -0.127 0.000 0.851 9 Q CB -0.429 28.245 28.738 -0.107 0.000 0.911 9 Q HN 0.506 nan 8.270 nan 0.000 0.418 10 I N 0.707 121.033 120.570 -0.406 0.000 2.208 10 I HA -0.291 3.878 4.170 -0.001 0.000 0.245 10 I C 1.640 177.344 176.117 -0.689 0.000 1.097 10 I CA 1.441 62.308 61.300 -0.721 0.000 1.363 10 I CB -0.360 36.856 38.000 -1.307 0.000 1.051 10 I HN 0.137 nan 8.210 nan 0.000 0.413 11 D N 0.766 120.878 120.400 -0.480 0.000 2.097 11 D HA -0.135 4.504 4.640 -0.001 0.000 0.197 11 D C 2.194 178.428 176.300 -0.110 0.000 0.984 11 D CA 1.135 55.032 54.000 -0.171 0.000 0.826 11 D CB 0.026 40.786 40.800 -0.066 0.000 0.973 11 D HN 0.210 nan 8.370 nan 0.000 0.460 12 K N 0.277 120.610 120.400 -0.112 0.000 1.965 12 K HA -0.096 4.223 4.320 -0.001 0.000 0.218 12 K C 1.995 178.543 176.600 -0.086 0.000 1.048 12 K CA 1.600 57.845 56.287 -0.070 0.000 0.960 12 K CB -0.351 32.114 32.500 -0.058 0.000 0.732 12 K HN 0.129 nan 8.250 nan 0.000 0.444 13 S N 0.478 116.105 115.700 -0.122 0.000 2.653 13 S HA 0.016 4.485 4.470 -0.001 0.000 0.233 13 S C 1.064 175.585 174.600 -0.133 0.000 0.970 13 S CA 0.370 58.501 58.200 -0.116 0.000 0.947 13 S CB -0.708 62.416 63.200 -0.126 0.000 0.771 13 S HN 0.510 nan 8.310 nan 0.000 0.538 14 G N 1.072 109.784 108.800 -0.147 0.000 2.396 14 G HA2 -0.250 3.710 3.960 -0.001 0.000 0.288 14 G HA3 -0.250 3.710 3.960 -0.001 0.000 0.288 14 G C 0.324 175.131 174.900 -0.155 0.000 0.926 14 G CA 0.420 45.451 45.100 -0.115 0.000 1.211 14 G HN 0.595 nan 8.290 nan 0.000 0.496 15 S N -1.255 114.246 115.700 -0.331 0.000 2.614 15 S HA 0.199 4.668 4.470 -0.001 0.000 0.230 15 S C 1.599 176.026 174.600 -0.288 0.000 0.952 15 S CA 0.060 58.089 58.200 -0.286 0.000 0.949 15 S CB -0.064 62.946 63.200 -0.316 0.000 0.786 15 S HN 0.664 nan 8.310 nan 0.000 0.478 16 W N 2.068 123.304 121.300 -0.107 0.000 2.354 16 W HA -0.131 4.528 4.660 -0.002 0.000 0.315 16 W C 2.638 179.159 176.519 0.004 0.000 1.206 16 W CA 0.896 58.182 57.345 -0.097 0.000 1.290 16 W CB -0.364 29.023 29.460 -0.121 0.000 1.152 16 W HN 0.345 nan 8.180 nan 0.000 0.489 17 A N 0.513 123.484 122.820 0.252 0.000 1.902 17 A HA -0.120 4.199 4.320 -0.001 0.000 0.217 17 A C 1.995 179.674 177.584 0.158 0.000 1.181 17 A CA 2.387 54.551 52.037 0.212 0.000 0.623 17 A CB -1.356 17.727 19.000 0.139 0.000 0.818 17 A HN 0.226 nan 8.150 nan 0.000 0.443 18 A N 0.445 123.311 122.820 0.077 0.000 1.841 18 A HA -0.122 4.197 4.320 -0.001 0.000 0.216 18 A C 2.024 179.637 177.584 0.049 0.000 1.199 18 A CA 1.793 53.847 52.037 0.029 0.000 0.621 18 A CB -0.676 18.310 19.000 -0.023 0.000 0.835 18 A HN 0.406 nan 8.150 nan 0.000 0.445 19 I N -1.401 119.198 120.570 0.047 0.000 2.118 19 I HA -0.271 3.899 4.170 -0.001 0.000 0.241 19 I C 2.466 178.688 176.117 0.176 0.000 1.070 19 I CA 2.015 63.363 61.300 0.080 0.000 1.327 19 I CB -1.773 36.246 38.000 0.032 0.000 1.034 19 I HN 0.565 nan 8.210 nan 0.000 0.405 20 Y N 2.000 122.378 120.300 0.129 0.000 2.165 20 Y HA -0.322 4.227 4.550 -0.002 0.000 0.286 20 Y C 2.813 178.775 175.900 0.103 0.000 1.155 20 Y CA 2.363 60.544 58.100 0.135 0.000 1.164 20 Y CB -0.649 37.893 38.460 0.136 0.000 0.978 20 Y HN 0.245 nan 8.280 nan 0.000 0.513 21 Q N 0.509 120.281 119.800 -0.047 0.000 2.124 21 Q HA -0.203 4.136 4.340 -0.001 0.000 0.202 21 Q C 1.790 177.741 176.000 -0.082 0.000 0.977 21 Q CA 2.224 57.948 55.803 -0.132 0.000 0.850 21 Q CB -0.697 28.027 28.738 -0.024 0.000 0.901 21 Q HN 0.560 nan 8.270 nan 0.000 0.429 22 D N -0.860 119.533 120.400 -0.012 0.000 2.219 22 D HA -0.094 4.545 4.640 -0.001 0.000 0.205 22 D C 1.599 177.924 176.300 0.041 0.000 0.970 22 D CA 1.009 55.035 54.000 0.043 0.000 0.851 22 D CB -0.051 40.778 40.800 0.048 0.000 0.943 22 D HN 0.435 nan 8.370 nan 0.000 0.488 23 I N -0.067 120.495 120.570 -0.014 0.000 2.163 23 I HA -0.192 3.977 4.170 -0.001 0.000 0.240 23 I C 2.502 178.579 176.117 -0.066 0.000 1.081 23 I CA 0.792 62.085 61.300 -0.012 0.000 1.353 23 I CB -0.202 37.813 38.000 0.025 0.000 1.054 23 I HN -0.026 nan 8.210 nan 0.000 0.407 24 R N -0.390 119.992 120.500 -0.196 0.000 2.127 24 R HA -0.248 4.091 4.340 -0.001 0.000 0.238 24 R C 2.298 178.580 176.300 -0.030 0.000 1.134 24 R CA 1.655 57.663 56.100 -0.152 0.000 0.975 24 R CB -0.599 29.550 30.300 -0.250 0.000 0.865 24 R HN 0.459 nan 8.270 nan 0.000 0.447 25 H N 0.935 119.948 119.070 -0.094 0.000 2.372 25 H HA 0.012 4.568 4.556 -0.000 0.000 0.301 25 H C 1.389 176.689 175.328 -0.046 0.000 1.065 25 H CA 1.410 57.422 56.048 -0.060 0.000 1.364 25 H CB 0.230 29.961 29.762 -0.052 0.000 1.406 25 H HN 0.202 nan 8.280 nan 0.000 0.521 26 E N 0.255 120.381 120.200 -0.124 0.000 2.371 26 E HA 0.137 4.487 4.350 -0.001 0.000 0.194 26 E C 0.651 177.182 176.600 -0.116 0.000 1.012 26 E CA 0.249 56.554 56.400 -0.160 0.000 0.860 26 E CB 0.175 29.849 29.700 -0.043 0.000 0.811 26 E HN 0.474 nan 8.360 nan 0.000 0.502 27 A N 2.154 124.933 122.820 -0.067 0.000 2.565 27 A HA 0.075 4.394 4.320 -0.001 0.000 0.237 27 A C 0.633 178.175 177.584 -0.069 0.000 1.053 27 A CA -0.138 51.887 52.037 -0.019 0.000 0.755 27 A CB 0.127 19.146 19.000 0.032 0.000 0.980 27 A HN 0.171 nan 8.150 nan 0.000 0.506 28 S N 1.357 117.016 115.700 -0.068 0.000 2.580 28 S HA 0.364 4.833 4.470 -0.001 0.000 0.266 28 S C -0.283 174.133 174.600 -0.306 0.000 1.354 28 S CA -0.178 57.863 58.200 -0.265 0.000 1.008 28 S CB 0.779 63.794 63.200 -0.308 0.000 0.898 28 S HN 0.782 nan 8.310 nan 0.000 0.555 29 D N -0.262 119.759 120.400 -0.632 0.000 2.696 29 D HA 0.604 5.244 4.640 -0.001 0.000 0.251 29 D C -1.645 174.134 176.300 -0.868 0.000 1.188 29 D CA -0.487 53.233 54.000 -0.467 0.000 0.876 29 D CB 0.577 41.226 40.800 -0.252 0.000 1.334 29 D HN 0.327 nan 8.370 nan 0.000 0.540 30 F N 2.810 122.473 119.950 -0.480 0.000 2.599 30 F HA 0.529 5.059 4.527 0.005 0.000 0.311 30 F C -1.828 173.924 175.800 -0.080 0.000 1.076 30 F CA -1.763 55.973 58.000 -0.439 0.000 0.937 30 F CB 1.880 40.399 39.000 -0.802 0.000 1.282 30 F HN 0.112 nan 8.300 nan 0.000 0.460 31 P HA 0.132 nan 4.420 nan 0.000 0.272 31 P C -0.611 176.867 177.300 0.296 0.000 1.230 31 P CA -0.160 63.068 63.100 0.214 0.000 0.788 31 P CB 0.956 32.742 31.700 0.144 0.000 0.949 32 C N 1.944 121.379 119.300 0.226 0.000 2.955 32 C HA 0.258 4.718 4.460 -0.001 0.000 0.229 32 C C 2.073 177.120 174.990 0.095 0.000 1.842 32 C CA -0.364 58.769 59.018 0.191 0.000 1.539 32 C CB -1.146 26.701 27.740 0.178 0.000 2.869 32 C HN 0.666 nan 8.230 nan 0.000 0.503 33 R N 0.772 121.322 120.500 0.084 0.000 2.122 33 R HA -0.148 4.191 4.340 -0.001 0.000 0.236 33 R C 2.007 178.299 176.300 -0.013 0.000 1.129 33 R CA 1.871 57.993 56.100 0.036 0.000 0.925 33 R CB -0.540 29.784 30.300 0.041 0.000 0.850 33 R HN 0.450 nan 8.270 nan 0.000 0.431 34 V N 1.325 121.234 119.914 -0.007 0.000 2.252 34 V HA -0.294 3.825 4.120 -0.001 0.000 0.249 34 V C 2.521 178.438 176.094 -0.295 0.000 1.056 34 V CA 2.068 64.321 62.300 -0.078 0.000 1.022 34 V CB -0.983 30.856 31.823 0.027 0.000 0.641 34 V HN 0.510 nan 8.190 nan 0.000 0.445 35 A N -0.692 121.965 122.820 -0.272 0.000 2.032 35 A HA -0.206 4.113 4.320 -0.001 0.000 0.221 35 A C 2.063 179.451 177.584 -0.327 0.000 1.165 35 A CA 1.642 53.386 52.037 -0.488 0.000 0.645 35 A CB -0.330 18.659 19.000 -0.018 0.000 0.807 35 A HN 0.441 nan 8.150 nan 0.000 0.453 36 K N -0.403 119.896 120.400 -0.170 0.000 2.404 36 K HA 0.288 4.607 4.320 -0.001 0.000 0.194 36 K C 0.186 176.723 176.600 -0.106 0.000 1.023 36 K CA -0.110 56.115 56.287 -0.102 0.000 1.094 36 K CB -0.309 32.169 32.500 -0.035 0.000 0.841 36 K HN 0.485 nan 8.250 nan 0.000 0.523 37 L N 2.103 123.236 121.223 -0.150 0.000 2.485 37 L HA -0.006 4.333 4.340 -0.001 0.000 0.275 37 L C -1.145 175.668 176.870 -0.096 0.000 1.207 37 L CA -1.094 53.681 54.840 -0.108 0.000 0.855 37 L CB 0.127 42.115 42.059 -0.118 0.000 1.114 37 L HN -0.116 nan 8.230 nan 0.000 0.485 38 P HA -0.204 nan 4.420 nan 0.000 0.216 38 P C 1.058 178.335 177.300 -0.038 0.000 1.150 38 P CA 1.324 64.401 63.100 -0.040 0.000 0.843 38 P CB 0.081 31.767 31.700 -0.023 0.000 0.787 39 K N -0.840 119.536 120.400 -0.040 0.000 2.515 39 K HA -0.038 4.281 4.320 -0.001 0.000 0.196 39 K C 0.893 177.476 176.600 -0.028 0.000 1.038 39 K CA 1.325 57.597 56.287 -0.024 0.000 0.967 39 K CB -0.705 31.785 32.500 -0.015 0.000 0.780 39 K HN 0.179 nan 8.250 nan 0.000 0.483 40 N N 0.641 119.292 118.700 -0.081 0.000 2.234 40 N HA 0.059 4.798 4.740 -0.001 0.000 0.227 40 N C 0.839 176.311 175.510 -0.063 0.000 1.151 40 N CA -0.254 52.734 53.050 -0.103 0.000 0.865 40 N CB 0.504 38.749 38.487 -0.402 0.000 1.066 40 N HN 0.199 nan 8.380 nan 0.000 0.515 41 K N 1.663 122.041 120.400 -0.038 0.000 2.097 41 K HA -0.100 4.220 4.320 -0.001 0.000 0.205 41 K C 1.219 177.825 176.600 0.010 0.000 1.050 41 K CA 1.462 57.739 56.287 -0.017 0.000 0.938 41 K CB 0.127 32.618 32.500 -0.015 0.000 0.718 41 K HN 0.221 nan 8.250 nan 0.000 0.442 42 N N 0.166 118.879 118.700 0.023 0.000 2.449 42 N HA -0.067 4.673 4.740 -0.001 0.000 0.191 42 N C 0.610 176.154 175.510 0.058 0.000 1.161 42 N CA 0.383 53.450 53.050 0.028 0.000 0.863 42 N CB 0.131 38.636 38.487 0.029 0.000 0.980 42 N HN 0.178 nan 8.380 nan 0.000 0.458 43 R N -0.761 119.799 120.500 0.101 0.000 2.362 43 R HA 0.231 4.570 4.340 -0.001 0.000 0.227 43 R C -0.482 175.921 176.300 0.170 0.000 0.905 43 R CA -0.170 56.033 56.100 0.173 0.000 1.067 43 R CB 0.157 30.640 30.300 0.306 0.000 1.078 43 R HN 0.180 nan 8.270 nan 0.000 0.516 44 N N 0.808 119.573 118.700 0.108 0.000 2.362 44 N HA 0.136 4.875 4.740 -0.001 0.000 0.298 44 N C 0.184 175.675 175.510 -0.031 0.000 1.048 44 N CA -0.219 52.877 53.050 0.078 0.000 0.858 44 N CB 2.301 40.841 38.487 0.088 0.000 1.218 44 N HN 0.001 nan 8.380 nan 0.000 0.488 45 R N 1.650 122.087 120.500 -0.105 0.000 2.100 45 R HA 0.069 4.408 4.340 -0.001 0.000 0.220 45 R C -0.394 175.568 176.300 -0.564 0.000 1.091 45 R CA 1.149 57.033 56.100 -0.360 0.000 0.986 45 R CB 0.267 30.301 30.300 -0.443 0.000 0.888 45 R HN 0.492 nan 8.270 nan 0.000 0.444 46 Y N -0.529 119.782 120.300 0.019 0.000 2.391 46 Y HA 0.374 4.923 4.550 -0.002 0.000 0.341 46 Y C 0.602 176.513 175.900 0.018 0.000 0.965 46 Y CA -1.070 57.039 58.100 0.015 0.000 1.067 46 Y CB 1.811 40.276 38.460 0.009 0.000 1.199 46 Y HN -0.192 nan 8.280 nan 0.000 0.450 47 R N 0.653 121.249 120.500 0.160 0.000 2.120 47 R HA -0.126 4.213 4.340 -0.001 0.000 0.234 47 R C 0.854 177.210 176.300 0.092 0.000 1.123 47 R CA 1.693 57.850 56.100 0.095 0.000 0.975 47 R CB 0.010 30.354 30.300 0.072 0.000 0.866 47 R HN 0.757 nan 8.270 nan 0.000 0.446 48 D N -0.062 120.404 120.400 0.109 0.000 2.340 48 D HA -0.026 4.613 4.640 -0.001 0.000 0.220 48 D C -0.066 176.269 176.300 0.057 0.000 1.039 48 D CA 0.285 54.326 54.000 0.069 0.000 0.866 48 D CB 0.325 41.152 40.800 0.046 0.000 0.913 48 D HN -0.054 nan 8.370 nan 0.000 0.523 49 V N 0.855 120.824 119.914 0.093 0.000 2.357 49 V HA 0.377 4.496 4.120 -0.001 0.000 0.281 49 V C -0.389 175.740 176.094 0.058 0.000 1.015 49 V CA -0.637 61.700 62.300 0.062 0.000 0.827 49 V CB 1.365 33.245 31.823 0.096 0.000 1.018 49 V HN 0.014 nan 8.190 nan 0.000 0.432 50 S N 6.162 121.863 115.700 0.001 0.000 2.548 50 S HA 0.692 5.161 4.470 -0.001 0.000 0.286 50 S C -2.878 171.671 174.600 -0.084 0.000 1.098 50 S CA -1.138 57.072 58.200 0.017 0.000 0.930 50 S CB 2.877 66.104 63.200 0.045 0.000 1.070 50 S HN 0.582 nan 8.310 nan 0.000 0.480 51 P HA 0.351 nan 4.420 nan 0.000 0.279 51 P C -0.900 176.389 177.300 -0.018 0.000 1.239 51 P CA -0.455 62.594 63.100 -0.085 0.000 0.789 51 P CB 0.277 31.977 31.700 0.002 0.000 0.933 52 F N 1.448 121.391 119.950 -0.011 0.000 2.496 52 F HA 0.008 4.534 4.527 -0.002 0.000 0.344 52 F C 1.945 177.698 175.800 -0.079 0.000 1.155 52 F CA 0.282 58.257 58.000 -0.041 0.000 1.302 52 F CB -0.385 38.494 39.000 -0.202 0.000 1.159 52 F HN 0.323 nan 8.300 nan 0.000 0.595 53 D N 0.222 120.758 120.400 0.226 0.000 2.144 53 D HA -0.208 4.431 4.640 -0.001 0.000 0.199 53 D C 2.014 178.369 176.300 0.091 0.000 0.984 53 D CA 1.996 56.081 54.000 0.142 0.000 0.834 53 D CB -0.378 40.507 40.800 0.142 0.000 0.955 53 D HN 0.778 nan 8.370 nan 0.000 0.465 54 H N -0.316 118.784 119.070 0.051 0.000 2.495 54 H HA 0.069 4.622 4.556 -0.004 0.000 0.287 54 H C 1.496 176.842 175.328 0.031 0.000 1.033 54 H CA 1.634 57.665 56.048 -0.029 0.000 1.307 54 H CB -0.121 29.510 29.762 -0.218 0.000 1.401 54 H HN 0.042 nan 8.280 nan 0.000 0.555 55 S N 0.206 115.727 115.700 -0.297 0.000 2.603 55 S HA 0.132 4.601 4.470 -0.001 0.000 0.232 55 S C 0.778 175.372 174.600 -0.010 0.000 1.016 55 S CA -0.800 57.363 58.200 -0.061 0.000 0.976 55 S CB -0.023 63.162 63.200 -0.025 0.000 0.921 55 S HN 0.608 nan 8.310 nan 0.000 0.516 56 R N 1.271 121.763 120.500 -0.014 0.000 2.643 56 R HA 0.315 4.654 4.340 -0.001 0.000 0.270 56 R C -0.378 175.913 176.300 -0.014 0.000 1.061 56 R CA -0.512 55.585 56.100 -0.006 0.000 1.107 56 R CB 0.156 30.481 30.300 0.041 0.000 0.999 56 R HN 0.119 nan 8.270 nan 0.000 0.460 57 I N 2.973 123.506 120.570 -0.062 0.000 2.396 57 I HA 0.119 4.288 4.170 -0.001 0.000 0.289 57 I C 0.413 176.490 176.117 -0.067 0.000 1.056 57 I CA -0.248 61.011 61.300 -0.067 0.000 1.365 57 I CB 0.937 38.864 38.000 -0.121 0.000 1.407 57 I HN 0.642 nan 8.210 nan 0.000 0.509 58 K N 6.863 127.262 120.400 -0.002 0.000 2.201 58 K HA 0.476 4.795 4.320 -0.001 0.000 0.278 58 K C -0.411 176.215 176.600 0.043 0.000 1.027 58 K CA -0.707 55.595 56.287 0.026 0.000 0.909 58 K CB 1.512 34.057 32.500 0.075 0.000 1.062 58 K HN 0.420 nan 8.250 nan 0.000 0.465 59 L N 3.069 124.286 121.223 -0.010 0.000 2.439 59 L HA 0.081 4.420 4.340 -0.001 0.000 0.269 59 L C 0.708 177.665 176.870 0.144 0.000 1.179 59 L CA -0.166 54.663 54.840 -0.019 0.000 0.828 59 L CB 0.170 42.183 42.059 -0.077 0.000 1.106 59 L HN 0.586 nan 8.230 nan 0.000 0.467 60 H N 3.075 122.150 119.070 0.010 0.000 2.970 60 H HA 0.192 4.749 4.556 0.002 0.000 0.226 60 H C -0.480 174.862 175.328 0.023 0.000 1.909 60 H CA -0.274 55.788 56.048 0.024 0.000 1.388 60 H CB 0.046 29.836 29.762 0.047 0.000 1.773 60 H HN 0.508 nan 8.280 nan 0.000 0.559 61 Q N 0.437 120.311 119.800 0.123 0.000 2.416 61 Q HA 0.070 4.409 4.340 -0.001 0.000 0.281 61 Q C 0.517 176.546 176.000 0.048 0.000 1.067 61 Q CA -0.530 55.317 55.803 0.072 0.000 0.809 61 Q CB 2.590 31.359 28.738 0.052 0.000 1.418 61 Q HN 0.515 nan 8.270 nan 0.000 0.411 62 E N 1.173 121.396 120.200 0.038 0.000 2.086 62 E HA -0.182 4.167 4.350 -0.001 0.000 0.190 62 E C 0.786 177.402 176.600 0.026 0.000 0.975 62 E CA 1.377 57.794 56.400 0.028 0.000 0.813 62 E CB 0.311 30.026 29.700 0.024 0.000 0.768 62 E HN 0.702 nan 8.360 nan 0.000 0.457 63 D N 0.678 121.095 120.400 0.027 0.000 2.095 63 D HA -0.167 4.472 4.640 -0.001 0.000 0.192 63 D C 0.260 176.573 176.300 0.022 0.000 0.990 63 D CA 1.173 55.188 54.000 0.025 0.000 0.836 63 D CB 0.112 40.929 40.800 0.029 0.000 0.979 63 D HN 0.024 nan 8.370 nan 0.000 0.447 64 N N -0.567 118.142 118.700 0.015 0.000 2.571 64 N HA 0.098 4.837 4.740 -0.001 0.000 0.286 64 N C -1.553 173.951 175.510 -0.010 0.000 1.138 64 N CA -0.417 52.639 53.050 0.011 0.000 0.859 64 N CB 1.353 39.842 38.487 0.004 0.000 1.414 64 N HN 0.075 nan 8.380 nan 0.000 0.529 65 D N 1.680 122.094 120.400 0.024 0.000 2.370 65 D HA -0.006 4.633 4.640 -0.001 0.000 0.230 65 D C -0.162 176.139 176.300 0.000 0.000 1.143 65 D CA -0.088 53.918 54.000 0.010 0.000 0.834 65 D CB -0.596 40.231 40.800 0.045 0.000 0.944 65 D HN 0.374 nan 8.370 nan 0.000 0.504 66 Y N 0.936 121.172 120.300 -0.107 0.000 2.327 66 Y HA 0.477 5.025 4.550 -0.004 0.000 0.336 66 Y C -0.708 175.110 175.900 -0.136 0.000 1.035 66 Y CA -1.050 56.991 58.100 -0.098 0.000 1.165 66 Y CB 0.534 38.953 38.460 -0.067 0.000 1.181 66 Y HN 0.031 nan 8.280 nan 0.000 0.494 67 I N 6.394 126.287 120.570 -1.128 0.000 2.722 67 I HA 0.255 4.424 4.170 -0.001 0.000 0.295 67 I C -1.230 174.265 176.117 -1.038 0.000 1.161 67 I CA -0.907 59.858 61.300 -0.892 0.000 1.032 67 I CB 1.612 39.366 38.000 -0.409 0.000 1.244 67 I HN 0.623 nan 8.210 nan 0.000 0.421 68 N N 6.441 124.747 118.700 -0.656 0.000 2.549 68 N HA 0.467 5.207 4.740 -0.001 0.000 0.267 68 N C -1.174 174.222 175.510 -0.190 0.000 1.182 68 N CA 0.273 53.156 53.050 -0.280 0.000 1.019 68 N CB 0.289 38.757 38.487 -0.031 0.000 1.380 68 N HN 0.665 nan 8.380 nan 0.000 0.505 69 A N 1.672 124.376 122.820 -0.194 0.000 2.589 69 A HA 0.630 4.949 4.320 -0.001 0.000 0.296 69 A C -1.009 176.515 177.584 -0.100 0.000 1.062 69 A CA -0.659 51.296 52.037 -0.137 0.000 0.686 69 A CB 1.133 20.026 19.000 -0.179 0.000 1.282 69 A HN 0.356 nan 8.150 nan 0.000 0.404 70 S N 0.367 116.031 115.700 -0.060 0.000 2.542 70 S HA 0.645 5.114 4.470 -0.001 0.000 0.293 70 S C -0.937 173.664 174.600 0.001 0.000 1.089 70 S CA -0.522 57.664 58.200 -0.023 0.000 0.961 70 S CB 1.583 64.778 63.200 -0.008 0.000 1.062 70 S HN 1.190 nan 8.310 nan 0.000 0.483 71 L N 3.217 124.453 121.223 0.023 0.000 2.260 71 L HA 0.591 4.930 4.340 -0.001 0.000 0.289 71 L C -1.478 175.384 176.870 -0.013 0.000 1.057 71 L CA -0.197 54.648 54.840 0.008 0.000 0.811 71 L CB 0.024 42.088 42.059 0.009 0.000 1.184 71 L HN 0.478 nan 8.230 nan 0.000 0.429 72 I N 5.662 126.183 120.570 -0.083 0.000 2.307 72 I HA 0.360 4.529 4.170 -0.001 0.000 0.289 72 I C 0.008 175.870 176.117 -0.425 0.000 1.021 72 I CA -0.133 60.973 61.300 -0.324 0.000 1.224 72 I CB 1.033 39.001 38.000 -0.053 0.000 1.376 72 I HN 0.541 nan 8.210 nan 0.000 0.470 73 K N 7.112 126.964 120.400 -0.913 0.000 2.389 73 K HA 0.439 4.758 4.320 -0.001 0.000 0.261 73 K C -0.906 175.463 176.600 -0.385 0.000 1.014 73 K CA -0.645 55.360 56.287 -0.469 0.000 0.920 73 K CB 0.619 32.959 32.500 -0.268 0.000 1.149 73 K HN 0.356 nan 8.250 nan 0.000 0.444 74 M N 4.363 123.870 119.600 -0.156 0.000 2.319 74 M HA 0.088 4.568 4.480 -0.001 0.000 0.343 74 M C 0.831 177.129 176.300 -0.004 0.000 1.364 74 M CA 0.020 55.305 55.300 -0.024 0.000 1.292 74 M CB 0.523 33.161 32.600 0.064 0.000 1.432 74 M HN 0.594 nan 8.290 nan 0.000 0.448 75 E N 1.793 122.011 120.200 0.031 0.000 2.048 75 E HA -0.255 4.095 4.350 -0.001 0.000 0.202 75 E C 1.457 178.069 176.600 0.020 0.000 1.021 75 E CA 1.696 58.114 56.400 0.031 0.000 0.825 75 E CB 0.051 29.788 29.700 0.062 0.000 0.756 75 E HN 0.716 nan 8.360 nan 0.000 0.454 76 E N 0.202 120.422 120.200 0.033 0.000 2.047 76 E HA -0.101 4.249 4.350 -0.001 0.000 0.191 76 E C 1.933 178.540 176.600 0.012 0.000 0.987 76 E CA 0.888 57.302 56.400 0.023 0.000 0.799 76 E CB -0.061 29.658 29.700 0.031 0.000 0.752 76 E HN 0.179 nan 8.360 nan 0.000 0.449 77 A N 0.452 123.282 122.820 0.017 0.000 2.178 77 A HA -0.151 4.168 4.320 -0.001 0.000 0.218 77 A C 0.673 178.248 177.584 -0.016 0.000 1.157 77 A CA 1.020 53.062 52.037 0.009 0.000 0.689 77 A CB -0.291 18.728 19.000 0.030 0.000 0.787 77 A HN 0.463 nan 8.150 nan 0.000 0.465 78 Q N -1.912 117.873 119.800 -0.024 0.000 2.463 78 Q HA -0.207 4.132 4.340 -0.001 0.000 0.299 78 Q C -0.098 175.845 176.000 -0.095 0.000 1.353 78 Q CA 1.104 56.877 55.803 -0.051 0.000 0.828 78 Q CB -1.455 27.258 28.738 -0.042 0.000 1.157 78 Q HN 0.783 nan 8.270 nan 0.000 0.436 79 R N -0.185 120.237 120.500 -0.131 0.000 2.584 79 R HA 0.556 4.895 4.340 -0.001 0.000 0.276 79 R C -1.348 174.732 176.300 -0.367 0.000 1.046 79 R CA -0.307 55.626 56.100 -0.279 0.000 0.906 79 R CB 1.934 32.025 30.300 -0.349 0.000 1.215 79 R HN 0.065 nan 8.270 nan 0.000 0.449 80 S N 2.156 117.593 115.700 -0.440 0.000 2.578 80 S HA 0.672 5.142 4.470 -0.001 0.000 0.301 80 S C -1.654 172.645 174.600 -0.501 0.000 1.091 80 S CA -0.397 57.598 58.200 -0.342 0.000 1.032 80 S CB 0.909 63.993 63.200 -0.194 0.000 1.064 80 S HN 0.419 nan 8.310 nan 0.000 0.508 81 Y N 0.261 120.509 120.300 -0.087 0.000 2.544 81 Y HA 0.537 5.086 4.550 -0.002 0.000 0.342 81 Y C -0.506 175.358 175.900 -0.061 0.000 1.062 81 Y CA -0.877 57.195 58.100 -0.046 0.000 1.023 81 Y CB 0.934 39.392 38.460 -0.004 0.000 1.308 81 Y HN 0.430 nan 8.280 nan 0.000 0.457 82 I N 4.023 124.655 120.570 0.104 0.000 2.330 82 I HA 0.288 4.457 4.170 -0.001 0.000 0.289 82 I C -1.209 174.923 176.117 0.026 0.000 1.001 82 I CA -0.595 60.716 61.300 0.018 0.000 1.193 82 I CB 0.859 38.821 38.000 -0.063 0.000 1.345 82 I HN 0.332 nan 8.210 nan 0.000 0.461 83 L N 6.242 127.477 121.223 0.020 0.000 2.309 83 L HA 0.620 4.959 4.340 -0.001 0.000 0.282 83 L C 0.194 177.058 176.870 -0.010 0.000 1.036 83 L CA 0.184 55.033 54.840 0.015 0.000 0.806 83 L CB 1.685 43.750 42.059 0.010 0.000 1.220 83 L HN 0.513 nan 8.230 nan 0.000 0.429 84 T N 1.445 116.006 114.554 0.012 0.000 2.816 84 T HA 0.454 4.804 4.350 -0.001 0.000 0.299 84 T C -1.158 173.562 174.700 0.033 0.000 1.230 84 T CA -0.686 61.409 62.100 -0.008 0.000 1.007 84 T CB 1.367 70.205 68.868 -0.050 0.000 1.289 84 T HN 0.656 nan 8.240 nan 0.000 0.508 85 Q N 1.098 120.897 119.800 -0.001 0.000 2.317 85 Q HA 0.599 4.938 4.340 -0.001 0.000 0.229 85 Q C 0.563 176.504 176.000 -0.099 0.000 0.984 85 Q CA -0.853 54.959 55.803 0.014 0.000 0.911 85 Q CB 0.320 29.068 28.738 0.016 0.000 1.217 85 Q HN 0.775 nan 8.270 nan 0.000 0.501 86 G N 1.802 110.565 108.800 -0.062 0.000 2.380 86 G HA2 0.283 4.242 3.960 -0.001 0.000 0.242 86 G HA3 0.283 4.242 3.960 -0.001 0.000 0.242 86 G C -2.372 172.333 174.900 -0.324 0.000 1.298 86 G CA -0.939 44.001 45.100 -0.267 0.000 0.878 86 G HN 0.468 nan 8.290 nan 0.000 0.542 87 P HA 0.059 nan 4.420 nan 0.000 0.266 87 P C 0.039 177.229 177.300 -0.185 0.000 1.193 87 P CA 0.065 62.920 63.100 -0.408 0.000 0.770 87 P CB 0.645 31.924 31.700 -0.701 0.000 0.836 88 L N 5.080 126.230 121.223 -0.123 0.000 2.375 88 L HA 0.321 4.660 4.340 -0.001 0.000 0.268 88 L C -1.277 175.562 176.870 -0.051 0.000 1.058 88 L CA -2.073 52.723 54.840 -0.073 0.000 0.803 88 L CB 1.079 43.106 42.059 -0.054 0.000 1.212 88 L HN 0.282 nan 8.230 nan 0.000 0.451 89 P HA -0.160 nan 4.420 nan 0.000 0.220 89 P C 0.497 177.789 177.300 -0.013 0.000 1.144 89 P CA 1.207 64.302 63.100 -0.008 0.000 0.800 89 P CB 0.038 31.732 31.700 -0.010 0.000 0.772 90 N N -2.383 116.296 118.700 -0.035 0.000 2.254 90 N HA 0.007 4.746 4.740 -0.001 0.000 0.190 90 N C 0.736 176.130 175.510 -0.193 0.000 1.107 90 N CA 0.786 53.798 53.050 -0.063 0.000 0.869 90 N CB -0.618 37.860 38.487 -0.014 0.000 0.983 90 N HN 0.127 nan 8.380 nan 0.000 0.487 91 T N -3.411 111.045 114.554 -0.163 0.000 3.134 91 T HA 0.236 4.585 4.350 -0.001 0.000 0.260 91 T C 1.542 176.107 174.700 -0.226 0.000 1.027 91 T CA -0.307 61.656 62.100 -0.230 0.000 0.913 91 T CB -0.822 68.070 68.868 0.040 0.000 1.046 91 T HN 0.095 nan 8.240 nan 0.000 0.553 92 C N 1.473 120.658 119.300 -0.192 0.000 2.425 92 C HA 0.156 4.615 4.460 -0.001 0.000 0.277 92 C C 3.045 177.788 174.990 -0.411 0.000 1.280 92 C CA 0.909 59.812 59.018 -0.191 0.000 1.744 92 C CB -1.309 26.476 27.740 0.076 0.000 1.989 92 C HN 0.779 nan 8.230 nan 0.000 0.491 93 G N -0.888 107.678 108.800 -0.389 0.000 2.403 93 G HA2 -0.146 3.813 3.960 -0.001 0.000 0.216 93 G HA3 -0.146 3.813 3.960 -0.001 0.000 0.216 93 G C 1.124 175.957 174.900 -0.112 0.000 1.154 93 G CA 0.599 45.498 45.100 -0.334 0.000 0.784 93 G HN 0.724 nan 8.290 nan 0.000 0.538 94 H N -1.132 117.889 119.070 -0.082 0.000 2.326 94 H HA -0.028 4.528 4.556 0.000 0.000 0.301 94 H C 2.213 177.451 175.328 -0.149 0.000 1.081 94 H CA 1.067 57.062 56.048 -0.089 0.000 1.334 94 H CB -0.151 29.560 29.762 -0.084 0.000 1.385 94 H HN 0.341 nan 8.280 nan 0.000 0.504 95 F N 0.438 120.237 119.950 -0.252 0.000 2.126 95 F HA -0.263 4.264 4.527 0.001 0.000 0.299 95 F C 1.540 177.020 175.800 -0.533 0.000 1.096 95 F CA 1.472 59.179 58.000 -0.487 0.000 1.255 95 F CB -0.372 38.173 39.000 -0.759 0.000 0.997 95 F HN 0.133 nan 8.300 nan 0.000 0.479 96 W N 0.746 122.012 121.300 -0.056 0.000 2.518 96 W HA -0.018 4.641 4.660 -0.001 0.000 0.273 96 W C 2.530 179.021 176.519 -0.047 0.000 1.247 96 W CA 0.916 58.223 57.345 -0.063 0.000 1.288 96 W CB -0.409 28.973 29.460 -0.129 0.000 1.107 96 W HN 0.174 nan 8.180 nan 0.000 0.586 97 E N 0.895 121.157 120.200 0.105 0.000 2.106 97 E HA -0.280 4.069 4.350 -0.001 0.000 0.192 97 E C 2.104 178.718 176.600 0.022 0.000 0.984 97 E CA 1.584 58.040 56.400 0.094 0.000 0.806 97 E CB -0.404 29.331 29.700 0.059 0.000 0.750 97 E HN 0.303 nan 8.360 nan 0.000 0.458 98 M N 0.650 120.173 119.600 -0.128 0.000 2.065 98 M HA -0.177 4.303 4.480 -0.001 0.000 0.259 98 M C 2.114 178.291 176.300 -0.205 0.000 1.069 98 M CA 1.766 56.928 55.300 -0.229 0.000 1.110 98 M CB -0.146 32.239 32.600 -0.359 0.000 1.328 98 M HN 0.122 nan 8.290 nan 0.000 0.405 99 V N 0.377 120.130 119.914 -0.268 0.000 2.250 99 V HA -0.364 3.755 4.120 -0.001 0.000 0.250 99 V C 2.185 178.302 176.094 0.038 0.000 1.060 99 V CA 2.604 64.821 62.300 -0.138 0.000 1.030 99 V CB -1.281 30.553 31.823 0.019 0.000 0.643 99 V HN 0.791 nan 8.190 nan 0.000 0.445 100 W N 0.962 122.257 121.300 -0.008 0.000 2.353 100 W HA -0.175 4.483 4.660 -0.003 0.000 0.319 100 W C 2.484 178.974 176.519 -0.049 0.000 1.207 100 W CA 2.139 59.491 57.345 0.012 0.000 1.291 100 W CB -0.333 29.153 29.460 0.043 0.000 1.159 100 W HN 0.354 nan 8.180 nan 0.000 0.478 101 E N -0.287 119.984 120.200 0.118 0.000 2.118 101 E HA -0.262 4.087 4.350 -0.001 0.000 0.195 101 E C 1.922 178.426 176.600 -0.159 0.000 0.992 101 E CA 1.266 57.602 56.400 -0.107 0.000 0.804 101 E CB -0.250 29.145 29.700 -0.509 0.000 0.741 101 E HN 0.199 nan 8.360 nan 0.000 0.458 102 Q N 0.177 119.885 119.800 -0.153 0.000 2.403 102 Q HA 0.040 4.379 4.340 -0.001 0.000 0.203 102 Q C -0.047 175.884 176.000 -0.115 0.000 0.932 102 Q CA 0.244 55.975 55.803 -0.119 0.000 0.945 102 Q CB 0.331 28.992 28.738 -0.127 0.000 1.045 102 Q HN 0.230 nan 8.270 nan 0.000 0.511 103 K N 0.273 120.572 120.400 -0.168 0.000 3.069 103 K HA -0.126 4.194 4.320 -0.001 0.000 0.267 103 K C -0.422 176.119 176.600 -0.100 0.000 1.082 103 K CA 0.413 56.590 56.287 -0.184 0.000 0.782 103 K CB -1.963 30.451 32.500 -0.144 0.000 1.230 103 K HN 0.112 nan 8.250 nan 0.000 0.488 104 S N 0.263 115.910 115.700 -0.088 0.000 2.573 104 S HA 0.135 4.604 4.470 -0.001 0.000 0.277 104 S C 1.284 175.850 174.600 -0.056 0.000 1.346 104 S CA -0.214 57.951 58.200 -0.057 0.000 1.034 104 S CB 1.588 64.746 63.200 -0.070 0.000 0.879 104 S HN 0.458 nan 8.310 nan 0.000 0.528 105 R N 1.298 121.739 120.500 -0.098 0.000 2.221 105 R HA 0.289 4.628 4.340 -0.001 0.000 0.195 105 R C 0.590 176.862 176.300 -0.045 0.000 0.956 105 R CA 0.777 56.754 56.100 -0.204 0.000 1.064 105 R CB -0.143 29.732 30.300 -0.709 0.000 1.049 105 R HN 0.676 nan 8.270 nan 0.000 0.534 106 G N -0.335 108.476 108.800 0.018 0.000 2.563 106 G HA2 0.584 4.543 3.960 -0.001 0.000 0.302 106 G HA3 0.584 4.543 3.960 -0.001 0.000 0.302 106 G C -1.743 173.237 174.900 0.133 0.000 1.301 106 G CA -0.508 44.676 45.100 0.142 0.000 0.965 106 G HN 0.005 nan 8.290 nan 0.000 0.480 107 V N 1.205 121.233 119.914 0.190 0.000 2.483 107 V HA 0.422 4.542 4.120 -0.001 0.000 0.297 107 V C -0.362 175.745 176.094 0.022 0.000 1.027 107 V CA -0.681 61.713 62.300 0.157 0.000 0.855 107 V CB 1.679 33.722 31.823 0.366 0.000 0.995 107 V HN 0.559 nan 8.190 nan 0.000 0.424 108 V N 6.358 126.239 119.914 -0.055 0.000 2.350 108 V HA 0.466 4.585 4.120 -0.001 0.000 0.276 108 V C -0.009 175.904 176.094 -0.300 0.000 1.028 108 V CA -0.283 61.908 62.300 -0.181 0.000 0.860 108 V CB 1.429 32.976 31.823 -0.460 0.000 0.990 108 V HN 0.910 nan 8.190 nan 0.000 0.453 109 M N 6.032 125.417 119.600 -0.360 0.000 2.149 109 M HA 0.509 4.988 4.480 -0.001 0.000 0.342 109 M C -0.487 175.644 176.300 -0.281 0.000 1.068 109 M CA -0.331 54.606 55.300 -0.605 0.000 0.991 109 M CB 1.117 33.331 32.600 -0.643 0.000 1.596 109 M HN 0.555 nan 8.290 nan 0.000 0.439 110 L N 5.175 126.213 121.223 -0.309 0.000 2.818 110 L HA 0.322 4.661 4.340 -0.001 0.000 0.243 110 L C 0.066 176.924 176.870 -0.021 0.000 1.185 110 L CA -0.388 54.384 54.840 -0.114 0.000 0.988 110 L CB -0.702 41.231 42.059 -0.209 0.000 1.292 110 L HN 0.736 nan 8.230 nan 0.000 0.519 111 N N -0.492 118.223 118.700 0.025 0.000 2.697 111 N HA 0.434 5.174 4.740 -0.001 0.000 0.272 111 N C -0.856 174.830 175.510 0.294 0.000 1.381 111 N CA -0.899 52.220 53.050 0.115 0.000 0.797 111 N CB 1.626 40.145 38.487 0.052 0.000 1.523 111 N HN -0.089 nan 8.380 nan 0.000 0.518 112 R N -0.200 120.451 120.500 0.251 0.000 2.532 112 R HA 0.333 4.672 4.340 -0.001 0.000 0.295 112 R C 1.018 177.456 176.300 0.231 0.000 0.968 112 R CA -0.805 55.471 56.100 0.293 0.000 0.916 112 R CB 2.044 32.455 30.300 0.184 0.000 1.124 112 R HN 0.399 nan 8.270 nan 0.000 0.463 113 V N 2.466 122.534 119.914 0.256 0.000 3.140 113 V HA -0.105 4.014 4.120 -0.001 0.000 0.269 113 V C -0.046 176.109 176.094 0.101 0.000 1.149 113 V CA 1.673 64.075 62.300 0.171 0.000 1.162 113 V CB -0.284 31.602 31.823 0.106 0.000 0.756 113 V HN 0.611 nan 8.190 nan 0.000 0.523 114 M N 0.186 119.844 119.600 0.097 0.000 2.215 114 M HA 0.445 4.924 4.480 -0.001 0.000 0.251 114 M C -1.185 175.150 176.300 0.058 0.000 0.987 114 M CA -0.102 55.236 55.300 0.063 0.000 1.025 114 M CB 1.906 34.533 32.600 0.045 0.000 2.064 114 M HN 0.082 nan 8.290 nan 0.000 0.473 115 E N 4.605 124.830 120.200 0.042 0.000 2.216 115 E HA 0.654 5.003 4.350 -0.001 0.000 0.260 115 E C -0.593 175.996 176.600 -0.018 0.000 0.880 115 E CA -0.584 55.825 56.400 0.015 0.000 0.765 115 E CB 1.339 31.041 29.700 0.004 0.000 1.174 115 E HN 0.645 nan 8.360 nan 0.000 0.417 116 K N 0.561 120.958 120.400 -0.006 0.000 5.819 116 K HA -0.177 4.142 4.320 -0.001 0.000 0.277 116 K C 0.820 177.444 176.600 0.040 0.000 1.628 116 K CA 0.661 56.956 56.287 0.014 0.000 0.771 116 K CB -1.346 31.127 32.500 -0.046 0.000 0.815 116 K HN 0.631 nan 8.250 nan 0.000 0.531 117 G N 0.322 109.149 108.800 0.045 0.000 3.159 117 G HA2 0.250 4.209 3.960 -0.001 0.000 0.232 117 G HA3 0.250 4.209 3.960 -0.001 0.000 0.232 117 G C 0.438 175.358 174.900 0.034 0.000 1.116 117 G CA 0.633 45.759 45.100 0.043 0.000 0.767 117 G HN 0.277 nan 8.290 nan 0.000 0.547 118 S N -0.570 115.148 115.700 0.030 0.000 2.218 118 S HA 0.632 5.101 4.470 -0.001 0.000 0.225 118 S C -0.302 174.316 174.600 0.029 0.000 1.243 118 S CA -0.128 58.091 58.200 0.032 0.000 1.057 118 S CB 0.314 63.538 63.200 0.039 0.000 0.985 118 S HN 0.202 nan 8.310 nan 0.000 0.434 119 L N 0.871 122.114 121.223 0.034 0.000 2.973 119 L HA 0.303 4.642 4.340 -0.001 0.000 0.254 119 L C -0.769 176.128 176.870 0.045 0.000 0.947 119 L CA -0.370 54.490 54.840 0.033 0.000 1.064 119 L CB 0.983 43.053 42.059 0.017 0.000 1.534 119 L HN 0.312 nan 8.230 nan 0.000 0.504 120 K N 2.126 122.565 120.400 0.066 0.000 2.400 120 K HA 0.269 4.588 4.320 -0.001 0.000 0.194 120 K C 0.059 176.717 176.600 0.097 0.000 1.033 120 K CA 0.395 56.738 56.287 0.092 0.000 1.021 120 K CB 0.168 32.724 32.500 0.093 0.000 0.808 120 K HN 0.472 nan 8.250 nan 0.000 0.505 121 C N -0.594 118.761 119.300 0.091 0.000 3.302 121 C HA 0.699 5.158 4.460 -0.001 0.000 0.347 121 C C -0.854 174.190 174.990 0.090 0.000 1.218 121 C CA -0.823 58.257 59.018 0.104 0.000 1.234 121 C CB 0.914 28.787 27.740 0.220 0.000 1.551 121 C HN 0.442 nan 8.230 nan 0.000 0.501 122 A N 2.298 125.164 122.820 0.076 0.000 2.272 122 A HA 0.615 4.934 4.320 -0.001 0.000 0.275 122 A C -0.066 177.561 177.584 0.072 0.000 1.096 122 A CA -0.005 52.065 52.037 0.055 0.000 0.822 122 A CB 0.316 19.335 19.000 0.032 0.000 1.088 122 A HN 1.028 nan 8.150 nan 0.000 0.495 123 Q N 0.649 120.402 119.800 -0.078 0.000 2.835 123 Q HA 0.289 4.628 4.340 -0.001 0.000 0.235 123 Q C -0.229 175.645 176.000 -0.209 0.000 1.313 123 Q CA 0.011 55.595 55.803 -0.364 0.000 1.053 123 Q CB -0.592 27.912 28.738 -0.391 0.000 1.443 123 Q HN 0.707 nan 8.270 nan 0.000 0.576 124 Y N 0.288 120.579 120.300 -0.015 0.000 2.546 124 Y HA 0.251 4.801 4.550 -0.000 0.000 0.287 124 Y C -0.325 175.904 175.900 0.548 0.000 1.158 124 Y CA -0.950 57.287 58.100 0.228 0.000 1.307 124 Y CB -0.364 38.104 38.460 0.013 0.000 1.036 124 Y HN 0.384 nan 8.280 nan 0.000 0.532 125 W N 1.096 122.350 121.300 -0.076 0.000 2.781 125 W HA 0.737 5.396 4.660 -0.002 0.000 0.345 125 W C -3.123 173.333 176.519 -0.104 0.000 1.085 125 W CA -3.401 53.919 57.345 -0.043 0.000 1.198 125 W CB 1.003 30.297 29.460 -0.276 0.000 1.423 125 W HN -0.332 nan 8.180 nan 0.000 0.532 126 P HA 0.044 nan 4.420 nan 0.000 0.276 126 P C -0.190 177.026 177.300 -0.139 0.000 1.243 126 P CA 0.377 63.381 63.100 -0.161 0.000 0.768 126 P CB 1.679 33.328 31.700 -0.084 0.000 0.856 127 Q N 1.010 120.665 119.800 -0.242 0.000 2.432 127 Q HA -0.001 4.338 4.340 -0.001 0.000 0.205 127 Q C 0.018 175.993 176.000 -0.042 0.000 0.945 127 Q CA 1.008 56.736 55.803 -0.125 0.000 0.924 127 Q CB 0.129 28.757 28.738 -0.183 0.000 1.016 127 Q HN 0.324 nan 8.270 nan 0.000 0.503 128 K N -0.430 119.934 120.400 -0.059 0.000 2.397 128 K HA 0.152 4.471 4.320 -0.001 0.000 0.253 128 K C -0.304 176.274 176.600 -0.036 0.000 0.932 128 K CA -0.266 55.996 56.287 -0.041 0.000 0.795 128 K CB 1.650 34.117 32.500 -0.055 0.000 1.159 128 K HN -0.175 nan 8.250 nan 0.000 0.424 129 E N 1.317 121.504 120.200 -0.022 0.000 2.097 129 E HA -0.241 4.108 4.350 -0.001 0.000 0.196 129 E C 1.079 177.657 176.600 -0.036 0.000 1.000 129 E CA 1.745 58.131 56.400 -0.023 0.000 0.804 129 E CB 0.225 29.916 29.700 -0.016 0.000 0.740 129 E HN 0.632 nan 8.360 nan 0.000 0.454 130 E N 0.272 120.449 120.200 -0.038 0.000 2.502 130 E HA -0.078 4.271 4.350 -0.001 0.000 0.194 130 E C -0.015 176.551 176.600 -0.056 0.000 1.062 130 E CA 0.518 56.892 56.400 -0.043 0.000 0.867 130 E CB 0.242 29.920 29.700 -0.036 0.000 0.888 130 E HN -0.015 nan 8.360 nan 0.000 0.510 131 K N 2.896 123.257 120.400 -0.065 0.000 2.602 131 K HA 0.124 4.443 4.320 -0.001 0.000 0.201 131 K C 0.320 176.859 176.600 -0.103 0.000 1.070 131 K CA -0.215 56.022 56.287 -0.083 0.000 1.026 131 K CB 0.865 33.313 32.500 -0.087 0.000 1.534 131 K HN 0.278 nan 8.250 nan 0.000 0.560 132 E N 1.645 121.781 120.200 -0.106 0.000 2.397 132 E HA 0.198 4.547 4.350 -0.001 0.000 0.254 132 E C -0.409 176.076 176.600 -0.191 0.000 1.231 132 E CA -0.181 56.140 56.400 -0.131 0.000 0.954 132 E CB 0.856 30.485 29.700 -0.118 0.000 1.024 132 E HN 0.157 nan 8.360 nan 0.000 0.481 133 M N 0.839 120.280 119.600 -0.265 0.000 2.393 133 M HA 0.468 4.947 4.480 -0.001 0.000 0.316 133 M C -0.520 175.422 176.300 -0.597 0.000 1.087 133 M CA -0.570 54.459 55.300 -0.452 0.000 0.937 133 M CB 1.994 34.261 32.600 -0.556 0.000 1.668 133 M HN 0.357 nan 8.290 nan 0.000 0.438 134 I N 3.186 123.396 120.570 -0.599 0.000 2.420 134 I HA 0.310 4.479 4.170 -0.001 0.000 0.282 134 I C -1.284 174.550 176.117 -0.471 0.000 1.019 134 I CA -0.459 60.567 61.300 -0.457 0.000 1.130 134 I CB 1.046 38.907 38.000 -0.231 0.000 1.262 134 I HN 0.572 nan 8.210 nan 0.000 0.454 135 F N 5.315 125.252 119.950 -0.022 0.000 2.423 135 F HA 0.233 4.760 4.527 -0.000 0.000 0.356 135 F C 1.657 177.452 175.800 -0.008 0.000 1.170 135 F CA -0.388 57.615 58.000 0.004 0.000 1.163 135 F CB 0.183 39.216 39.000 0.055 0.000 1.318 135 F HN 0.442 nan 8.300 nan 0.000 0.569 136 E N 1.808 122.058 120.200 0.083 0.000 2.106 136 E HA -0.189 4.160 4.350 -0.001 0.000 0.192 136 E C 1.865 178.508 176.600 0.072 0.000 0.984 136 E CA 1.385 57.814 56.400 0.049 0.000 0.806 136 E CB -0.197 29.512 29.700 0.015 0.000 0.750 136 E HN 0.688 nan 8.360 nan 0.000 0.458 137 D N 0.601 121.058 120.400 0.095 0.000 2.106 137 D HA -0.167 4.472 4.640 -0.001 0.000 0.191 137 D C 1.706 178.066 176.300 0.101 0.000 0.997 137 D CA 2.224 56.279 54.000 0.091 0.000 0.834 137 D CB -0.802 40.050 40.800 0.087 0.000 0.956 137 D HN 0.251 nan 8.370 nan 0.000 0.448 138 T N -3.482 111.147 114.554 0.124 0.000 3.122 138 T HA 0.087 4.436 4.350 -0.001 0.000 0.250 138 T C 0.574 175.313 174.700 0.065 0.000 1.067 138 T CA 0.031 62.193 62.100 0.103 0.000 0.966 138 T CB -0.986 67.951 68.868 0.116 0.000 1.002 138 T HN 0.395 nan 8.240 nan 0.000 0.542 139 N N 0.749 119.490 118.700 0.069 0.000 2.688 139 N HA -0.128 4.611 4.740 -0.001 0.000 0.258 139 N C -1.123 174.382 175.510 -0.009 0.000 1.016 139 N CA 0.007 53.068 53.050 0.019 0.000 0.747 139 N CB -0.907 37.570 38.487 -0.017 0.000 0.895 139 N HN 0.563 nan 8.380 nan 0.000 0.543 140 L N 0.669 121.940 121.223 0.080 0.000 2.370 140 L HA 0.491 4.830 4.340 -0.001 0.000 0.266 140 L C -0.086 176.822 176.870 0.063 0.000 1.002 140 L CA -0.789 54.090 54.840 0.066 0.000 0.818 140 L CB 2.113 44.286 42.059 0.190 0.000 1.325 140 L HN 0.082 nan 8.230 nan 0.000 0.418 141 K N 2.530 122.911 120.400 -0.032 0.000 2.292 141 K HA 0.662 4.982 4.320 -0.001 0.000 0.257 141 K C -1.843 174.698 176.600 -0.099 0.000 0.940 141 K CA -0.655 55.572 56.287 -0.100 0.000 0.811 141 K CB 2.087 34.527 32.500 -0.100 0.000 1.120 141 K HN 0.390 nan 8.250 nan 0.000 0.428 142 L N 2.802 123.927 121.223 -0.164 0.000 2.385 142 L HA 0.529 4.868 4.340 -0.001 0.000 0.273 142 L C -1.474 175.304 176.870 -0.153 0.000 0.990 142 L CA 0.122 54.848 54.840 -0.190 0.000 0.821 142 L CB 2.320 44.211 42.059 -0.281 0.000 1.279 142 L HN 0.665 nan 8.230 nan 0.000 0.412 143 T N 5.109 119.598 114.554 -0.108 0.000 2.886 143 T HA 0.443 4.792 4.350 -0.001 0.000 0.292 143 T C -1.114 173.564 174.700 -0.037 0.000 1.012 143 T CA -0.404 61.655 62.100 -0.070 0.000 0.982 143 T CB 1.558 70.394 68.868 -0.054 0.000 1.018 143 T HN 0.534 nan 8.240 nan 0.000 0.451 144 L N 4.702 125.916 121.223 -0.015 0.000 2.369 144 L HA 0.328 4.667 4.340 -0.001 0.000 0.279 144 L C 0.591 177.462 176.870 0.001 0.000 1.108 144 L CA -0.003 54.845 54.840 0.015 0.000 0.852 144 L CB -0.244 41.840 42.059 0.042 0.000 1.169 144 L HN 0.604 nan 8.230 nan 0.000 0.452 145 I N 2.485 123.055 120.570 0.001 0.000 2.585 145 I HA 0.136 4.306 4.170 -0.001 0.000 0.254 145 I C 0.793 176.910 176.117 0.000 0.000 1.129 145 I CA 1.092 62.392 61.300 -0.001 0.000 1.455 145 I CB -0.822 37.178 38.000 0.001 0.000 1.111 145 I HN 0.825 nan 8.210 nan 0.000 0.433 146 S N 0.371 116.072 115.700 0.001 0.000 2.645 146 S HA 0.513 4.982 4.470 -0.001 0.000 0.268 146 S C -1.031 173.567 174.600 -0.003 0.000 1.110 146 S CA -0.988 57.211 58.200 -0.001 0.000 0.823 146 S CB 2.233 65.430 63.200 -0.004 0.000 1.091 146 S HN 0.283 nan 8.310 nan 0.000 0.466 147 E N 0.130 120.326 120.200 -0.006 0.000 2.366 147 E HA 0.587 4.936 4.350 -0.001 0.000 0.278 147 E C -2.188 174.394 176.600 -0.031 0.000 0.923 147 E CA -0.790 55.602 56.400 -0.015 0.000 0.761 147 E CB 2.034 31.741 29.700 0.011 0.000 1.231 147 E HN 0.437 nan 8.360 nan 0.000 0.443 148 D N 3.346 123.713 120.400 -0.055 0.000 2.462 148 D HA 0.341 4.980 4.640 -0.001 0.000 0.245 148 D C -0.743 175.471 176.300 -0.143 0.000 1.122 148 D CA -0.463 53.489 54.000 -0.080 0.000 0.864 148 D CB 0.934 41.692 40.800 -0.070 0.000 1.098 148 D HN 0.481 nan 8.370 nan 0.000 0.541 149 I N 3.490 123.981 120.570 -0.131 0.000 2.352 149 I HA 0.211 4.380 4.170 -0.001 0.000 0.290 149 I C 0.901 176.880 176.117 -0.231 0.000 1.036 149 I CA -0.201 60.996 61.300 -0.172 0.000 1.336 149 I CB 0.896 38.835 38.000 -0.103 0.000 1.407 149 I HN 0.027 nan 8.210 nan 0.000 0.497 150 K N 3.180 123.358 120.400 -0.369 0.000 2.331 150 K HA 0.452 4.771 4.320 -0.001 0.000 0.238 150 K C 0.822 177.276 176.600 -0.243 0.000 1.058 150 K CA -0.790 55.278 56.287 -0.364 0.000 0.871 150 K CB 1.683 33.779 32.500 -0.673 0.000 1.292 150 K HN 0.384 nan 8.250 nan 0.000 0.470 151 S N 0.396 116.044 115.700 -0.086 0.000 2.359 151 S HA -0.210 4.259 4.470 -0.001 0.000 0.222 151 S C 1.704 176.339 174.600 0.059 0.000 1.038 151 S CA 2.015 60.248 58.200 0.055 0.000 1.051 151 S CB -0.335 62.998 63.200 0.222 0.000 0.944 151 S HN 0.660 nan 8.310 nan 0.000 0.433 152 Y N 0.011 120.292 120.300 -0.031 0.000 2.467 152 Y HA 0.567 5.116 4.550 -0.002 0.000 0.250 152 Y C 0.055 175.868 175.900 -0.145 0.000 1.155 152 Y CA -1.553 56.465 58.100 -0.136 0.000 1.249 152 Y CB -0.568 37.858 38.460 -0.057 0.000 1.146 152 Y HN 0.367 nan 8.280 nan 0.000 0.524 153 Y N -2.343 117.626 120.300 -0.552 0.000 2.662 153 Y HA 0.749 5.298 4.550 -0.001 0.000 0.334 153 Y C -1.423 174.363 175.900 -0.189 0.000 1.185 153 Y CA -1.966 55.927 58.100 -0.345 0.000 1.074 153 Y CB 0.903 39.290 38.460 -0.121 0.000 1.330 153 Y HN -0.127 nan 8.280 nan 0.000 0.458 154 T N 2.348 116.851 114.554 -0.085 0.000 2.907 154 T HA 0.725 5.074 4.350 -0.001 0.000 0.292 154 T C -1.507 173.242 174.700 0.082 0.000 1.043 154 T CA -0.755 61.267 62.100 -0.130 0.000 1.003 154 T CB 1.911 70.726 68.868 -0.089 0.000 1.084 154 T HN 0.627 nan 8.240 nan 0.000 0.483 155 V N 3.134 123.032 119.914 -0.027 0.000 2.577 155 V HA 0.542 4.661 4.120 -0.001 0.000 0.303 155 V C -0.389 175.633 176.094 -0.120 0.000 1.042 155 V CA -0.885 61.349 62.300 -0.110 0.000 0.872 155 V CB 1.859 33.607 31.823 -0.126 0.000 0.998 155 V HN 0.722 nan 8.190 nan 0.000 0.423 156 R N 3.363 123.786 120.500 -0.128 0.000 2.778 156 R HA 0.640 4.979 4.340 -0.001 0.000 0.277 156 R C -1.103 175.151 176.300 -0.076 0.000 0.977 156 R CA -0.919 55.139 56.100 -0.070 0.000 0.950 156 R CB 2.103 32.371 30.300 -0.053 0.000 1.165 156 R HN 0.577 nan 8.270 nan 0.000 0.474 157 Q N 2.836 122.613 119.800 -0.039 0.000 2.372 157 Q HA 0.388 4.727 4.340 -0.001 0.000 0.259 157 Q C -0.759 175.241 176.000 0.000 0.000 0.993 157 Q CA -0.316 55.474 55.803 -0.022 0.000 0.854 157 Q CB 1.856 30.585 28.738 -0.015 0.000 1.231 157 Q HN 0.404 nan 8.270 nan 0.000 0.462 158 L N 1.319 122.552 121.223 0.017 0.000 2.342 158 L HA 0.516 4.855 4.340 -0.001 0.000 0.271 158 L C -0.018 176.858 176.870 0.010 0.000 1.008 158 L CA -0.765 54.080 54.840 0.008 0.000 0.818 158 L CB 1.981 44.047 42.059 0.010 0.000 1.296 158 L HN 0.530 nan 8.230 nan 0.000 0.427 159 E N 2.531 122.724 120.200 -0.011 0.000 2.129 159 E HA 0.416 4.765 4.350 -0.001 0.000 0.268 159 E C -1.600 174.996 176.600 -0.007 0.000 0.900 159 E CA -0.779 55.629 56.400 0.012 0.000 0.755 159 E CB 1.729 31.435 29.700 0.010 0.000 1.117 159 E HN 0.374 nan 8.360 nan 0.000 0.410 160 L N 4.199 125.458 121.223 0.061 0.000 2.282 160 L HA 0.461 4.800 4.340 -0.001 0.000 0.288 160 L C -0.950 176.016 176.870 0.159 0.000 1.033 160 L CA -0.140 54.748 54.840 0.081 0.000 0.807 160 L CB 1.492 43.674 42.059 0.204 0.000 1.209 160 L HN 0.635 nan 8.230 nan 0.000 0.423 161 E N 3.619 123.827 120.200 0.013 0.000 2.199 161 E HA 0.218 4.567 4.350 -0.001 0.000 0.265 161 E C -0.975 175.449 176.600 -0.293 0.000 0.882 161 E CA -0.732 55.626 56.400 -0.070 0.000 0.759 161 E CB 1.084 30.758 29.700 -0.043 0.000 1.148 161 E HN 0.610 nan 8.360 nan 0.000 0.412 162 N N 5.792 124.134 118.700 -0.597 0.000 2.466 162 N HA 0.036 4.775 4.740 -0.001 0.000 0.263 162 N C 0.985 176.305 175.510 -0.317 0.000 1.178 162 N CA 0.180 52.788 53.050 -0.738 0.000 0.983 162 N CB 0.320 38.160 38.487 -1.078 0.000 1.331 162 N HN 0.689 nan 8.380 nan 0.000 0.500 163 L N 1.734 122.829 121.223 -0.214 0.000 2.129 163 L HA -0.201 4.139 4.340 -0.001 0.000 0.212 163 L C 1.835 178.647 176.870 -0.096 0.000 1.087 163 L CA 1.182 55.950 54.840 -0.119 0.000 0.757 163 L CB -0.512 41.495 42.059 -0.086 0.000 0.896 163 L HN 0.425 nan 8.230 nan 0.000 0.434 164 T N -1.742 112.744 114.554 -0.114 0.000 2.962 164 T HA -0.100 4.250 4.350 -0.001 0.000 0.270 164 T C 1.579 176.250 174.700 -0.049 0.000 1.088 164 T CA 1.686 63.745 62.100 -0.070 0.000 1.127 164 T CB -0.190 68.639 68.868 -0.065 0.000 0.883 164 T HN 0.576 nan 8.240 nan 0.000 0.493 165 T N -2.240 112.275 114.554 -0.065 0.000 3.087 165 T HA 0.301 4.650 4.350 -0.001 0.000 0.283 165 T C 0.739 175.441 174.700 0.004 0.000 0.956 165 T CA -0.101 61.994 62.100 -0.008 0.000 0.894 165 T CB 0.103 68.995 68.868 0.040 0.000 1.160 165 T HN 0.077 nan 8.240 nan 0.000 0.532 166 Q N 1.019 120.801 119.800 -0.030 0.000 2.377 166 Q HA -0.202 4.137 4.340 -0.001 0.000 0.234 166 Q C -0.461 175.560 176.000 0.035 0.000 0.847 166 Q CA 1.261 57.058 55.803 -0.009 0.000 1.280 166 Q CB -1.716 27.025 28.738 0.005 0.000 1.717 166 Q HN 0.849 nan 8.270 nan 0.000 0.579 167 E N 0.078 120.322 120.200 0.073 0.000 2.366 167 E HA 0.407 4.757 4.350 -0.001 0.000 0.266 167 E C 0.252 177.014 176.600 0.270 0.000 1.051 167 E CA 0.451 56.982 56.400 0.219 0.000 0.884 167 E CB 0.997 30.959 29.700 0.436 0.000 1.006 167 E HN 0.342 nan 8.360 nan 0.000 0.417 168 T N 0.412 115.142 114.554 0.292 0.000 2.906 168 T HA 0.666 5.015 4.350 -0.001 0.000 0.295 168 T C -0.407 174.454 174.700 0.268 0.000 1.061 168 T CA -1.066 61.198 62.100 0.273 0.000 1.000 168 T CB 1.635 70.582 68.868 0.133 0.000 1.103 168 T HN 0.403 nan 8.240 nan 0.000 0.486 169 R N 0.514 121.174 120.500 0.266 0.000 2.774 169 R HA 0.495 4.834 4.340 -0.001 0.000 0.272 169 R C -1.217 175.151 176.300 0.112 0.000 1.000 169 R CA -0.921 55.259 56.100 0.134 0.000 0.906 169 R CB 2.388 32.710 30.300 0.038 0.000 1.227 169 R HN 0.851 nan 8.270 nan 0.000 0.468 170 E N 3.121 123.359 120.200 0.064 0.000 2.109 170 E HA 0.234 4.584 4.350 -0.001 0.000 0.278 170 E C -0.690 175.942 176.600 0.052 0.000 0.954 170 E CA -0.584 55.848 56.400 0.054 0.000 0.779 170 E CB 0.805 30.526 29.700 0.035 0.000 1.093 170 E HN 0.280 nan 8.360 nan 0.000 0.401 171 I N 5.515 126.139 120.570 0.090 0.000 2.359 171 I HA 0.247 4.416 4.170 -0.001 0.000 0.294 171 I C 0.126 176.305 176.117 0.103 0.000 0.987 171 I CA -0.844 60.537 61.300 0.134 0.000 1.225 171 I CB 1.098 39.273 38.000 0.291 0.000 1.366 171 I HN 0.583 nan 8.210 nan 0.000 0.466 172 L N 5.779 127.046 121.223 0.073 0.000 2.265 172 L HA 0.307 4.646 4.340 -0.001 0.000 0.288 172 L C 0.252 177.092 176.870 -0.051 0.000 1.058 172 L CA -0.358 54.447 54.840 -0.058 0.000 0.809 172 L CB 0.551 42.593 42.059 -0.030 0.000 1.179 172 L HN 0.520 nan 8.230 nan 0.000 0.429 173 H N 4.737 123.654 119.070 -0.254 0.000 2.581 173 H HA 0.306 4.861 4.556 -0.002 0.000 0.308 173 H C -1.402 173.730 175.328 -0.327 0.000 1.040 173 H CA -0.584 55.367 56.048 -0.162 0.000 1.231 173 H CB 0.787 30.456 29.762 -0.155 0.000 1.396 173 H HN 0.345 nan 8.280 nan 0.000 0.467 174 F N 4.526 124.344 119.950 -0.220 0.000 2.371 174 F HA 0.168 4.694 4.527 -0.002 0.000 0.363 174 F C 0.634 176.492 175.800 0.098 0.000 1.122 174 F CA -0.442 57.564 58.000 0.010 0.000 1.129 174 F CB 0.592 39.505 39.000 -0.144 0.000 1.173 174 F HN 0.567 nan 8.300 nan 0.000 0.489 175 H N 4.166 123.372 119.070 0.228 0.000 2.718 175 H HA 0.192 4.748 4.556 -0.001 0.000 0.295 175 H C -1.250 174.149 175.328 0.119 0.000 1.051 175 H CA -0.932 55.164 56.048 0.081 0.000 1.260 175 H CB 0.573 30.331 29.762 -0.006 0.000 1.403 175 H HN 0.676 nan 8.280 nan 0.000 0.488 176 Y N 5.035 125.263 120.300 -0.121 0.000 2.436 176 Y HA 0.023 4.572 4.550 -0.001 0.000 0.343 176 Y C 1.016 176.854 175.900 -0.104 0.000 1.008 176 Y CA 0.291 58.086 58.100 -0.507 0.000 1.241 176 Y CB 0.907 38.668 38.460 -1.164 0.000 1.153 176 Y HN 0.686 nan 8.280 nan 0.000 0.521 177 T N -0.960 113.372 114.554 -0.370 0.000 3.069 177 T HA 0.016 4.365 4.350 -0.001 0.000 0.252 177 T C 0.796 175.367 174.700 -0.215 0.000 1.053 177 T CA 0.468 62.380 62.100 -0.312 0.000 0.964 177 T CB -0.345 68.263 68.868 -0.433 0.000 1.005 177 T HN 0.662 nan 8.240 nan 0.000 0.532 178 T N -1.838 112.477 114.554 -0.400 0.000 3.293 178 T HA 0.239 4.588 4.350 -0.001 0.000 0.276 178 T C -0.117 174.595 174.700 0.020 0.000 1.003 178 T CA -0.902 61.078 62.100 -0.200 0.000 0.916 178 T CB -0.422 68.307 68.868 -0.232 0.000 1.134 178 T HN 0.458 nan 8.240 nan 0.000 0.530 179 W N 4.614 125.972 121.300 0.096 0.000 2.266 179 W HA 0.331 4.991 4.660 -0.000 0.000 0.317 179 W C -2.445 174.096 176.519 0.038 0.000 1.310 179 W CA -2.512 54.938 57.345 0.176 0.000 1.207 179 W CB 1.075 30.651 29.460 0.194 0.000 1.199 179 W HN 0.158 nan 8.180 nan 0.000 0.544 180 P HA -0.023 nan 4.420 nan 0.000 0.271 180 P C 0.346 177.743 177.300 0.162 0.000 1.218 180 P CA 0.273 63.391 63.100 0.029 0.000 0.780 180 P CB 1.164 32.807 31.700 -0.094 0.000 0.901 181 D N 0.746 121.205 120.400 0.099 0.000 2.228 181 D HA -0.071 4.568 4.640 -0.001 0.000 0.203 181 D C 0.289 176.342 176.300 -0.412 0.000 0.988 181 D CA 1.594 55.522 54.000 -0.120 0.000 0.864 181 D CB -0.272 40.458 40.800 -0.116 0.000 0.928 181 D HN 0.381 nan 8.370 nan 0.000 0.469 182 F N -1.292 118.696 119.950 0.064 0.000 2.588 182 F HA 0.518 5.045 4.527 -0.001 0.000 0.314 182 F C 1.277 177.080 175.800 0.006 0.000 1.069 182 F CA -0.737 57.286 58.000 0.039 0.000 0.931 182 F CB 1.675 40.681 39.000 0.009 0.000 1.260 182 F HN 0.007 nan 8.300 nan 0.000 0.465 183 G N 0.562 109.473 108.800 0.185 0.000 2.726 183 G HA2 -0.006 3.953 3.960 -0.001 0.000 0.261 183 G HA3 -0.006 3.953 3.960 -0.001 0.000 0.261 183 G C -0.749 174.121 174.900 -0.050 0.000 1.352 183 G CA -0.391 44.736 45.100 0.044 0.000 0.906 183 G HN 1.412 nan 8.290 nan 0.000 0.566 184 V N -2.852 116.911 119.914 -0.252 0.000 3.093 184 V HA 0.831 4.951 4.120 -0.001 0.000 0.320 184 V C -2.086 173.501 176.094 -0.846 0.000 1.093 184 V CA -1.958 59.931 62.300 -0.684 0.000 1.016 184 V CB 1.580 32.970 31.823 -0.721 0.000 1.096 184 V HN 0.759 nan 8.190 nan 0.000 0.452 185 P HA 0.217 nan 4.420 nan 0.000 0.268 185 P C 0.513 177.544 177.300 -0.448 0.000 1.204 185 P CA 0.059 62.701 63.100 -0.763 0.000 0.768 185 P CB 0.447 31.695 31.700 -0.753 0.000 0.842 186 E N 0.157 120.219 120.200 -0.231 0.000 2.160 186 E HA -0.101 4.249 4.350 -0.001 0.000 0.195 186 E C 0.451 177.037 176.600 -0.024 0.000 0.991 186 E CA 1.066 57.403 56.400 -0.105 0.000 0.810 186 E CB 0.135 29.794 29.700 -0.068 0.000 0.742 186 E HN 0.303 nan 8.360 nan 0.000 0.466 187 S N -0.132 115.560 115.700 -0.012 0.000 2.532 187 S HA 0.227 4.696 4.470 -0.001 0.000 0.299 187 S C -2.263 172.429 174.600 0.153 0.000 1.105 187 S CA -1.731 56.504 58.200 0.058 0.000 1.018 187 S CB 1.554 64.767 63.200 0.022 0.000 1.021 187 S HN -0.160 nan 8.310 nan 0.000 0.483 188 P HA 0.154 nan 4.420 nan 0.000 0.249 188 P C 1.138 178.506 177.300 0.114 0.000 1.241 188 P CA 0.196 63.416 63.100 0.200 0.000 0.781 188 P CB -0.093 31.486 31.700 -0.201 0.000 1.088 189 A N 2.298 125.156 122.820 0.062 0.000 1.848 189 A HA -0.267 4.052 4.320 -0.001 0.000 0.217 189 A C 2.536 180.111 177.584 -0.015 0.000 1.220 189 A CA 3.243 55.286 52.037 0.009 0.000 0.645 189 A CB -1.669 17.330 19.000 -0.001 0.000 0.842 189 A HN 0.408 nan 8.150 nan 0.000 0.451 190 S N -1.236 114.438 115.700 -0.044 0.000 2.356 190 S HA -0.207 4.262 4.470 -0.001 0.000 0.223 190 S C 1.848 176.630 174.600 0.303 0.000 1.032 190 S CA 1.643 59.730 58.200 -0.188 0.000 1.005 190 S CB -0.912 62.150 63.200 -0.231 0.000 0.867 190 S HN 0.540 nan 8.310 nan 0.000 0.449 191 F N 2.421 122.500 119.950 0.216 0.000 2.091 191 F HA -0.085 4.441 4.527 -0.002 0.000 0.299 191 F C 2.058 177.863 175.800 0.009 0.000 1.103 191 F CA 1.480 59.520 58.000 0.066 0.000 1.228 191 F CB -0.433 38.641 39.000 0.122 0.000 0.984 191 F HN 0.147 nan 8.300 nan 0.000 0.477 192 L N -0.326 120.884 121.223 -0.022 0.000 2.093 192 L HA -0.237 4.102 4.340 -0.001 0.000 0.208 192 L C 2.122 178.666 176.870 -0.542 0.000 1.085 192 L CA 1.485 56.060 54.840 -0.442 0.000 0.755 192 L CB -0.750 41.044 42.059 -0.442 0.000 0.904 192 L HN 0.142 nan 8.230 nan 0.000 0.435 193 N N -0.337 118.316 118.700 -0.078 0.000 2.120 193 N HA -0.231 4.508 4.740 -0.001 0.000 0.188 193 N C 1.603 177.192 175.510 0.132 0.000 1.024 193 N CA 1.168 54.327 53.050 0.182 0.000 0.852 193 N CB -0.259 38.389 38.487 0.270 0.000 1.003 193 N HN 0.189 nan 8.380 nan 0.000 0.424 194 F N 0.997 120.953 119.950 0.010 0.000 2.095 194 F HA -0.139 4.387 4.527 -0.002 0.000 0.298 194 F C 1.986 177.616 175.800 -0.283 0.000 1.104 194 F CA 0.970 58.866 58.000 -0.174 0.000 1.232 194 F CB -0.620 38.398 39.000 0.029 0.000 0.987 194 F HN 0.074 nan 8.300 nan 0.000 0.475 195 L N -0.120 120.858 121.223 -0.408 0.000 2.046 195 L HA -0.176 4.163 4.340 -0.001 0.000 0.208 195 L C 2.191 178.777 176.870 -0.474 0.000 1.077 195 L CA 1.922 56.429 54.840 -0.554 0.000 0.747 195 L CB -1.217 40.371 42.059 -0.785 0.000 0.896 195 L HN 0.222 nan 8.230 nan 0.000 0.432 196 F N -0.370 119.444 119.950 -0.227 0.000 2.171 196 F HA -0.206 4.320 4.527 -0.002 0.000 0.300 196 F C 2.351 178.040 175.800 -0.186 0.000 1.090 196 F CA 0.668 58.574 58.000 -0.157 0.000 1.293 196 F CB -0.359 38.610 39.000 -0.051 0.000 1.013 196 F HN 0.018 nan 8.300 nan 0.000 0.486 197 K N 0.547 120.896 120.400 -0.086 0.000 2.026 197 K HA -0.124 4.195 4.320 -0.001 0.000 0.208 197 K C 2.109 178.481 176.600 -0.379 0.000 1.048 197 K CA 1.141 57.339 56.287 -0.148 0.000 0.929 197 K CB -1.023 31.350 32.500 -0.212 0.000 0.713 197 K HN 0.168 nan 8.250 nan 0.000 0.439 198 V N 1.373 120.847 119.914 -0.732 0.000 2.343 198 V HA -0.237 3.882 4.120 -0.001 0.000 0.247 198 V C 2.476 178.285 176.094 -0.476 0.000 1.051 198 V CA 1.704 63.398 62.300 -1.009 0.000 1.036 198 V CB -0.516 30.803 31.823 -0.840 0.000 0.654 198 V HN 0.282 nan 8.190 nan 0.000 0.451 199 R N 0.132 120.474 120.500 -0.264 0.000 2.070 199 R HA -0.161 4.179 4.340 -0.001 0.000 0.233 199 R C 2.361 178.620 176.300 -0.069 0.000 1.137 199 R CA 1.787 57.816 56.100 -0.118 0.000 0.945 199 R CB -0.364 29.926 30.300 -0.017 0.000 0.845 199 R HN 0.593 nan 8.270 nan 0.000 0.430 200 E N 0.415 120.592 120.200 -0.039 0.000 2.209 200 E HA -0.163 4.186 4.350 -0.001 0.000 0.196 200 E C 1.918 178.526 176.600 0.014 0.000 0.993 200 E CA 1.448 57.850 56.400 0.003 0.000 0.819 200 E CB -0.024 29.697 29.700 0.034 0.000 0.745 200 E HN 0.333 nan 8.360 nan 0.000 0.477 201 S N -0.628 115.062 115.700 -0.016 0.000 2.474 201 S HA -0.006 4.464 4.470 -0.001 0.000 0.235 201 S C 1.778 176.418 174.600 0.067 0.000 0.997 201 S CA 0.728 58.974 58.200 0.078 0.000 0.949 201 S CB 0.013 63.333 63.200 0.199 0.000 0.766 201 S HN 0.405 nan 8.310 nan 0.000 0.517 202 G N 0.269 109.084 108.800 0.025 0.000 2.176 202 G HA2 -0.300 3.659 3.960 -0.001 0.000 0.253 202 G HA3 -0.300 3.659 3.960 -0.001 0.000 0.253 202 G C 0.962 175.921 174.900 0.098 0.000 0.979 202 G CA 0.508 45.650 45.100 0.070 0.000 0.641 202 G HN 0.628 nan 8.290 nan 0.000 0.530 203 S N -0.119 115.588 115.700 0.011 0.000 2.419 203 S HA 0.060 4.530 4.470 -0.001 0.000 0.233 203 S C 1.961 176.562 174.600 0.002 0.000 1.016 203 S CA 1.252 59.441 58.200 -0.019 0.000 0.974 203 S CB -0.133 63.051 63.200 -0.026 0.000 0.786 203 S HN 0.540 nan 8.310 nan 0.000 0.492 204 L N 1.906 123.112 121.223 -0.027 0.000 2.611 204 L HA 0.190 4.529 4.340 -0.001 0.000 0.229 204 L C 0.895 177.731 176.870 -0.057 0.000 1.137 204 L CA -0.300 54.502 54.840 -0.064 0.000 0.901 204 L CB -0.494 41.507 42.059 -0.097 0.000 1.098 204 L HN 0.207 nan 8.230 nan 0.000 0.456 205 S N -1.253 114.456 115.700 0.015 0.000 2.632 205 S HA 0.341 4.810 4.470 -0.001 0.000 0.271 205 S C -1.721 172.848 174.600 -0.051 0.000 1.260 205 S CA -1.147 57.040 58.200 -0.022 0.000 1.010 205 S CB 1.329 64.522 63.200 -0.013 0.000 0.965 205 S HN -0.144 nan 8.310 nan 0.000 0.534 206 P HA -0.154 nan 4.420 nan 0.000 0.219 206 P C 1.338 178.556 177.300 -0.137 0.000 1.146 206 P CA 1.395 64.434 63.100 -0.102 0.000 0.808 206 P CB -0.108 31.537 31.700 -0.090 0.000 0.779 207 E N -1.664 118.403 120.200 -0.222 0.000 2.153 207 E HA -0.172 4.177 4.350 -0.001 0.000 0.194 207 E C 0.582 176.984 176.600 -0.330 0.000 0.988 207 E CA 0.882 57.097 56.400 -0.309 0.000 0.811 207 E CB -0.696 28.748 29.700 -0.427 0.000 0.746 207 E HN 0.363 nan 8.360 nan 0.000 0.466 208 H N 0.721 119.756 119.070 -0.059 0.000 2.499 208 H HA 0.379 4.934 4.556 -0.002 0.000 0.352 208 H C 0.726 176.008 175.328 -0.077 0.000 1.237 208 H CA -0.028 55.981 56.048 -0.065 0.000 1.343 208 H CB 0.758 30.488 29.762 -0.052 0.000 1.578 208 H HN 0.173 nan 8.280 nan 0.000 0.577 209 G N 0.724 109.562 108.800 0.063 0.000 2.684 209 G HA2 0.158 4.117 3.960 -0.001 0.000 0.255 209 G HA3 0.158 4.117 3.960 -0.001 0.000 0.255 209 G C -2.253 172.635 174.900 -0.020 0.000 1.219 209 G CA -0.907 44.185 45.100 -0.014 0.000 0.901 209 G HN 0.395 nan 8.290 nan 0.000 0.548 210 P HA 0.106 nan 4.420 nan 0.000 0.271 210 P C 0.307 177.577 177.300 -0.050 0.000 1.216 210 P CA -0.220 62.835 63.100 -0.074 0.000 0.776 210 P CB 1.267 32.917 31.700 -0.083 0.000 0.881 211 V N 4.227 124.118 119.914 -0.037 0.000 2.763 211 V HA -0.017 4.102 4.120 -0.001 0.000 0.306 211 V C -0.097 176.003 176.094 0.010 0.000 1.059 211 V CA 0.157 62.457 62.300 -0.000 0.000 1.138 211 V CB 0.685 32.529 31.823 0.035 0.000 0.940 211 V HN 0.225 nan 8.190 nan 0.000 0.489 212 V N 7.425 127.330 119.914 -0.015 0.000 2.383 212 V HA 0.369 4.488 4.120 -0.001 0.000 0.275 212 V C -0.015 176.091 176.094 0.021 0.000 1.036 212 V CA -0.280 61.996 62.300 -0.040 0.000 0.889 212 V CB 1.420 33.140 31.823 -0.172 0.000 0.985 212 V HN 0.703 nan 8.190 nan 0.000 0.459 213 V N 5.861 125.793 119.914 0.030 0.000 2.459 213 V HA 0.669 4.789 4.120 -0.001 0.000 0.295 213 V C -0.469 175.662 176.094 0.061 0.000 1.029 213 V CA -0.544 61.742 62.300 -0.024 0.000 0.874 213 V CB 1.614 33.416 31.823 -0.035 0.000 0.985 213 V HN 1.174 nan 8.190 nan 0.000 0.438 214 H N 2.242 121.269 119.070 -0.071 0.000 3.064 214 H HA 0.784 5.339 4.556 -0.002 0.000 0.352 214 H C -0.354 174.933 175.328 -0.068 0.000 1.260 214 H CA -0.316 55.702 56.048 -0.050 0.000 1.160 214 H CB 1.287 31.037 29.762 -0.020 0.000 1.879 214 H HN 0.747 nan 8.280 nan 0.000 0.544 215 C N 0.318 119.631 119.300 0.021 0.000 4.171 215 C HA 0.639 5.098 4.460 -0.001 0.000 0.169 215 C C 1.828 176.912 174.990 0.156 0.000 3.202 215 C CA 0.284 59.275 59.018 -0.045 0.000 1.826 215 C CB 0.898 28.538 27.740 -0.166 0.000 3.952 215 C HN 0.805 nan 8.230 nan 0.000 0.458 216 S N 0.151 115.903 115.700 0.087 0.000 2.398 216 S HA 0.259 4.728 4.470 -0.001 0.000 0.220 216 S C 1.863 176.611 174.600 0.247 0.000 1.046 216 S CA 1.219 59.524 58.200 0.175 0.000 0.953 216 S CB -0.607 62.703 63.200 0.183 0.000 0.856 216 S HN 1.004 nan 8.310 nan 0.000 0.506 217 A N -0.321 122.622 122.820 0.205 0.000 2.147 217 A HA 0.515 4.834 4.320 -0.001 0.000 0.211 217 A C 1.511 179.152 177.584 0.096 0.000 1.160 217 A CA 0.918 53.088 52.037 0.222 0.000 0.781 217 A CB -0.687 18.309 19.000 -0.007 0.000 0.842 217 A HN 1.333 nan 8.150 nan 0.000 0.475 218 G N -0.215 108.615 108.800 0.050 0.000 2.171 218 G HA2 -0.251 3.708 3.960 -0.001 0.000 0.238 218 G HA3 -0.251 3.708 3.960 -0.001 0.000 0.238 218 G C 0.586 175.483 174.900 -0.006 0.000 1.039 218 G CA 0.722 45.839 45.100 0.028 0.000 0.759 218 G HN 1.324 nan 8.290 nan 0.000 0.501 219 I N -5.071 115.482 120.570 -0.030 0.000 4.866 219 I HA 0.432 4.601 4.170 -0.001 0.000 0.325 219 I C 1.806 177.900 176.117 -0.038 0.000 1.240 219 I CA 0.779 62.062 61.300 -0.028 0.000 1.355 219 I CB -0.314 37.672 38.000 -0.024 0.000 1.395 219 I HN 0.078 nan 8.210 nan 0.000 0.479 220 G N 1.887 110.637 108.800 -0.084 0.000 2.624 220 G HA2 0.015 3.974 3.960 -0.001 0.000 0.216 220 G HA3 0.015 3.974 3.960 -0.001 0.000 0.216 220 G C 1.607 176.411 174.900 -0.160 0.000 1.274 220 G CA 0.502 45.535 45.100 -0.111 0.000 0.856 220 G HN 0.165 nan 8.290 nan 0.000 0.555 221 R N 0.360 120.664 120.500 -0.326 0.000 2.073 221 R HA -0.026 4.314 4.340 -0.001 0.000 0.234 221 R C 3.037 179.250 176.300 -0.146 0.000 1.134 221 R CA 1.516 57.320 56.100 -0.493 0.000 0.952 221 R CB -0.512 29.288 30.300 -0.834 0.000 0.850 221 R HN 0.289 nan 8.270 nan 0.000 0.433 222 S N 0.019 115.651 115.700 -0.114 0.000 2.374 222 S HA -0.146 4.323 4.470 -0.001 0.000 0.227 222 S C 2.026 176.654 174.600 0.047 0.000 1.037 222 S CA 1.457 59.643 58.200 -0.022 0.000 1.024 222 S CB -0.526 62.653 63.200 -0.037 0.000 0.861 222 S HN 0.651 nan 8.310 nan 0.000 0.456 223 G N 0.967 109.773 108.800 0.009 0.000 2.422 223 G HA2 -0.182 3.777 3.960 -0.001 0.000 0.218 223 G HA3 -0.182 3.777 3.960 -0.001 0.000 0.218 223 G C 1.442 176.375 174.900 0.056 0.000 1.146 223 G CA 1.473 46.584 45.100 0.018 0.000 0.769 223 G HN 0.507 nan 8.290 nan 0.000 0.547 224 T N 0.734 115.352 114.554 0.107 0.000 2.777 224 T HA -0.104 4.246 4.350 -0.001 0.000 0.266 224 T C 1.918 176.795 174.700 0.296 0.000 1.040 224 T CA 1.032 63.233 62.100 0.168 0.000 1.141 224 T CB -0.294 68.693 68.868 0.198 0.000 0.868 224 T HN 0.249 nan 8.240 nan 0.000 0.444 225 F N 1.641 121.757 119.950 0.276 0.000 2.069 225 F HA -0.212 4.313 4.527 -0.002 0.000 0.298 225 F C 2.403 178.182 175.800 -0.035 0.000 1.113 225 F CA 1.059 59.177 58.000 0.197 0.000 1.214 225 F CB -0.701 38.338 39.000 0.065 0.000 0.978 225 F HN 0.173 nan 8.300 nan 0.000 0.474 226 C N -0.057 119.207 119.300 -0.059 0.000 2.466 226 C HA -0.079 4.380 4.460 -0.001 0.000 0.278 226 C C 2.606 177.392 174.990 -0.341 0.000 1.288 226 C CA 0.597 59.318 59.018 -0.495 0.000 1.722 226 C CB -1.446 25.812 27.740 -0.804 0.000 2.017 226 C HN 0.645 nan 8.230 nan 0.000 0.488 227 L N 2.270 123.395 121.223 -0.164 0.000 2.012 227 L HA -0.076 4.264 4.340 -0.001 0.000 0.210 227 L C 2.588 179.394 176.870 -0.107 0.000 1.073 227 L CA 2.441 57.224 54.840 -0.094 0.000 0.748 227 L CB -1.075 40.970 42.059 -0.024 0.000 0.891 227 L HN 0.276 nan 8.230 nan 0.000 0.431 228 A N -0.737 122.016 122.820 -0.113 0.000 1.858 228 A HA -0.286 4.033 4.320 -0.001 0.000 0.216 228 A C 2.122 179.594 177.584 -0.186 0.000 1.190 228 A CA 1.912 53.865 52.037 -0.139 0.000 0.617 228 A CB -1.145 17.808 19.000 -0.078 0.000 0.827 228 A HN 0.591 nan 8.150 nan 0.000 0.443 229 D N -1.009 119.224 120.400 -0.277 0.000 2.104 229 D HA -0.125 4.514 4.640 -0.001 0.000 0.194 229 D C 1.955 178.205 176.300 -0.084 0.000 0.994 229 D CA 2.139 55.990 54.000 -0.248 0.000 0.830 229 D CB -0.297 40.302 40.800 -0.335 0.000 0.959 229 D HN 0.358 nan 8.370 nan 0.000 0.452 230 T N -0.838 113.698 114.554 -0.030 0.000 2.674 230 T HA -0.163 4.186 4.350 -0.001 0.000 0.265 230 T C 2.274 176.968 174.700 -0.010 0.000 1.039 230 T CA 1.414 63.532 62.100 0.031 0.000 1.150 230 T CB -0.772 68.128 68.868 0.054 0.000 0.864 230 T HN 0.292 nan 8.240 nan 0.000 0.427 231 C N 1.131 120.406 119.300 -0.042 0.000 2.413 231 C HA 0.011 4.470 4.460 -0.001 0.000 0.276 231 C C 2.727 177.694 174.990 -0.039 0.000 1.248 231 C CA 0.405 59.395 59.018 -0.047 0.000 1.742 231 C CB -1.512 26.178 27.740 -0.085 0.000 2.017 231 C HN 0.510 nan 8.230 nan 0.000 0.481 232 L N -0.172 121.022 121.223 -0.048 0.000 2.083 232 L HA -0.162 4.177 4.340 -0.001 0.000 0.209 232 L C 2.553 179.421 176.870 -0.004 0.000 1.083 232 L CA 0.930 55.757 54.840 -0.021 0.000 0.752 232 L CB -0.618 41.429 42.059 -0.021 0.000 0.899 232 L HN 0.264 nan 8.230 nan 0.000 0.433 233 L N -0.441 120.776 121.223 -0.009 0.000 1.994 233 L HA -0.215 4.124 4.340 -0.001 0.000 0.208 233 L C 2.415 179.284 176.870 -0.001 0.000 1.071 233 L CA 1.768 56.606 54.840 -0.004 0.000 0.745 233 L CB -0.930 41.126 42.059 -0.006 0.000 0.892 233 L HN 0.160 nan 8.230 nan 0.000 0.431 234 L N -1.609 119.613 121.223 -0.001 0.000 1.989 234 L HA -0.279 4.060 4.340 -0.001 0.000 0.211 234 L C 2.474 179.344 176.870 0.001 0.000 1.071 234 L CA 1.413 56.254 54.840 0.002 0.000 0.749 234 L CB -0.508 41.553 42.059 0.003 0.000 0.890 234 L HN 0.272 nan 8.230 nan 0.000 0.431 235 M N -0.892 118.707 119.600 -0.002 0.000 2.623 235 M HA -0.205 4.274 4.480 -0.001 0.000 0.258 235 M C 1.303 177.607 176.300 0.006 0.000 1.067 235 M CA 1.239 56.540 55.300 0.001 0.000 1.068 235 M CB -0.271 32.328 32.600 -0.001 0.000 1.409 235 M HN 0.298 nan 8.290 nan 0.000 0.504 236 D N -0.357 120.046 120.400 0.005 0.000 2.500 236 D HA 0.010 4.650 4.640 -0.001 0.000 0.218 236 D C 1.273 177.573 176.300 0.000 0.000 1.140 236 D CA 0.434 54.436 54.000 0.004 0.000 0.830 236 D CB 0.510 41.314 40.800 0.007 0.000 1.055 236 D HN 0.250 nan 8.370 nan 0.000 0.512 237 K N 0.297 120.697 120.400 0.000 0.000 2.358 237 K HA 0.182 4.501 4.320 -0.001 0.000 0.200 237 K C 0.079 176.679 176.600 0.001 0.000 1.030 237 K CA -0.200 56.086 56.287 -0.002 0.000 1.097 237 K CB 0.661 33.159 32.500 -0.003 0.000 0.862 237 K HN -0.154 nan 8.250 nan 0.000 0.534 238 R N 1.020 121.522 120.500 0.003 0.000 2.437 238 R HA 0.154 4.493 4.340 -0.001 0.000 0.310 238 R C 0.466 176.769 176.300 0.004 0.000 0.955 238 R CA -0.379 55.724 56.100 0.004 0.000 0.851 238 R CB 1.518 31.823 30.300 0.007 0.000 1.161 238 R HN -0.029 nan 8.270 nan 0.000 0.446 239 K N 1.023 121.425 120.400 0.004 0.000 2.228 239 K HA -0.200 4.119 4.320 -0.001 0.000 0.205 239 K C 0.091 176.694 176.600 0.005 0.000 1.045 239 K CA 1.534 57.823 56.287 0.003 0.000 0.931 239 K CB 0.127 32.629 32.500 0.003 0.000 0.727 239 K HN 0.417 nan 8.250 nan 0.000 0.458 240 D N -0.169 120.235 120.400 0.007 0.000 2.233 240 D HA 0.107 4.747 4.640 -0.001 0.000 0.240 240 D C -1.907 174.399 176.300 0.009 0.000 1.074 240 D CA -2.519 51.486 54.000 0.008 0.000 0.838 240 D CB 1.723 42.529 40.800 0.010 0.000 1.124 240 D HN -0.012 nan 8.370 nan 0.000 0.475 241 P HA 0.050 nan 4.420 nan 0.000 0.245 241 P C 0.337 177.644 177.300 0.013 0.000 1.212 241 P CA 0.245 63.352 63.100 0.011 0.000 0.774 241 P CB 0.645 32.351 31.700 0.011 0.000 0.999 242 S N -0.896 114.812 115.700 0.014 0.000 2.874 242 S HA 0.048 4.517 4.470 -0.001 0.000 0.257 242 S C 1.439 176.050 174.600 0.019 0.000 0.975 242 S CA 0.373 58.584 58.200 0.018 0.000 1.326 242 S CB -0.652 62.563 63.200 0.024 0.000 1.215 242 S HN 0.148 nan 8.310 nan 0.000 0.679 243 S N 0.547 116.257 115.700 0.016 0.000 2.474 243 S HA 0.086 4.556 4.470 -0.001 0.000 0.235 243 S C 0.646 175.257 174.600 0.019 0.000 0.997 243 S CA 0.300 58.511 58.200 0.018 0.000 0.949 243 S CB -0.511 62.699 63.200 0.016 0.000 0.766 243 S HN 0.277 nan 8.310 nan 0.000 0.517 244 V N 3.304 123.225 119.914 0.013 0.000 2.421 244 V HA 0.238 4.357 4.120 -0.001 0.000 0.271 244 V C -0.043 176.054 176.094 0.005 0.000 1.031 244 V CA -0.159 62.145 62.300 0.008 0.000 1.032 244 V CB 0.245 32.066 31.823 -0.004 0.000 1.009 244 V HN 0.431 nan 8.190 nan 0.000 0.477 245 D N 4.134 124.543 120.400 0.015 0.000 2.392 245 D HA 0.218 4.857 4.640 -0.001 0.000 0.228 245 D C 0.861 177.165 176.300 0.007 0.000 1.074 245 D CA -0.481 53.533 54.000 0.024 0.000 0.838 245 D CB 1.179 42.010 40.800 0.052 0.000 1.067 245 D HN 0.447 nan 8.370 nan 0.000 0.511 246 I N 3.763 124.296 120.570 -0.063 0.000 2.423 246 I HA -0.193 3.976 4.170 -0.001 0.000 0.254 246 I C 1.925 178.059 176.117 0.030 0.000 1.151 246 I CA 1.117 62.357 61.300 -0.101 0.000 1.421 246 I CB 0.111 37.889 38.000 -0.370 0.000 1.079 246 I HN 0.430 nan 8.210 nan 0.000 0.431 247 K N 1.339 121.813 120.400 0.123 0.000 2.001 247 K HA -0.280 4.039 4.320 -0.001 0.000 0.208 247 K C 2.318 178.993 176.600 0.124 0.000 1.048 247 K CA 1.835 58.233 56.287 0.186 0.000 0.932 247 K CB -0.219 32.407 32.500 0.211 0.000 0.715 247 K HN 0.248 nan 8.250 nan 0.000 0.437 248 K N 0.447 120.904 120.400 0.095 0.000 2.063 248 K HA -0.126 4.193 4.320 -0.001 0.000 0.208 248 K C 1.916 178.565 176.600 0.083 0.000 1.048 248 K CA 1.497 57.832 56.287 0.079 0.000 0.928 248 K CB -0.019 32.518 32.500 0.063 0.000 0.713 248 K HN 0.039 nan 8.250 nan 0.000 0.442 249 V N 1.541 121.498 119.914 0.071 0.000 2.343 249 V HA -0.251 3.869 4.120 -0.001 0.000 0.247 249 V C 2.271 178.423 176.094 0.096 0.000 1.051 249 V CA 1.587 63.931 62.300 0.072 0.000 1.036 249 V CB -0.456 31.388 31.823 0.036 0.000 0.654 249 V HN 0.389 nan 8.190 nan 0.000 0.451 250 L N -0.397 120.886 121.223 0.099 0.000 2.046 250 L HA -0.131 4.208 4.340 -0.001 0.000 0.208 250 L C 2.165 179.120 176.870 0.142 0.000 1.077 250 L CA 1.836 56.749 54.840 0.122 0.000 0.747 250 L CB -0.653 41.495 42.059 0.148 0.000 0.896 250 L HN 0.202 nan 8.230 nan 0.000 0.432 251 L N -0.644 120.656 121.223 0.129 0.000 2.083 251 L HA -0.199 4.141 4.340 -0.001 0.000 0.209 251 L C 2.583 179.537 176.870 0.140 0.000 1.083 251 L CA 1.407 56.318 54.840 0.119 0.000 0.752 251 L CB -0.523 41.588 42.059 0.086 0.000 0.899 251 L HN 0.353 nan 8.230 nan 0.000 0.433 252 E N 0.564 120.855 120.200 0.151 0.000 2.031 252 E HA -0.286 4.063 4.350 -0.001 0.000 0.193 252 E C 2.209 179.008 176.600 0.331 0.000 0.994 252 E CA 1.691 58.212 56.400 0.201 0.000 0.800 252 E CB -0.266 29.553 29.700 0.199 0.000 0.752 252 E HN 0.271 nan 8.360 nan 0.000 0.447 253 M N -0.268 119.513 119.600 0.303 0.000 2.149 253 M HA -0.145 4.334 4.480 -0.001 0.000 0.261 253 M C 2.097 178.638 176.300 0.401 0.000 1.064 253 M CA 1.506 57.024 55.300 0.364 0.000 1.102 253 M CB 0.011 32.717 32.600 0.177 0.000 1.369 253 M HN 0.022 nan 8.290 nan 0.000 0.408 254 R N -0.260 120.410 120.500 0.284 0.000 2.237 254 R HA -0.099 4.240 4.340 -0.001 0.000 0.219 254 R C 1.726 178.259 176.300 0.388 0.000 1.080 254 R CA 0.873 57.146 56.100 0.287 0.000 0.995 254 R CB -0.130 30.296 30.300 0.211 0.000 0.875 254 R HN 0.436 nan 8.270 nan 0.000 0.462 255 K N -0.421 120.135 120.400 0.261 0.000 2.360 255 K HA -0.103 4.216 4.320 -0.001 0.000 0.201 255 K C 1.026 177.714 176.600 0.147 0.000 1.046 255 K CA 1.108 57.483 56.287 0.147 0.000 0.945 255 K CB 0.098 32.454 32.500 -0.241 0.000 0.750 255 K HN 0.165 nan 8.250 nan 0.000 0.464 256 F N -0.264 119.948 119.950 0.435 0.000 2.622 256 F HA 0.208 4.732 4.527 -0.006 0.000 0.288 256 F C 0.818 176.754 175.800 0.226 0.000 1.120 256 F CA -0.343 57.858 58.000 0.335 0.000 1.423 256 F CB 0.573 39.686 39.000 0.189 0.000 1.127 256 F HN -0.225 nan 8.300 nan 0.000 0.588 257 R N 1.314 121.997 120.500 0.306 0.000 2.548 257 R HA 0.414 4.754 4.340 -0.001 0.000 0.280 257 R C -0.748 175.478 176.300 -0.123 0.000 1.061 257 R CA -0.721 55.336 56.100 -0.073 0.000 0.915 257 R CB 1.516 31.812 30.300 -0.006 0.000 1.210 257 R HN 0.117 nan 8.270 nan 0.000 0.442 258 M N 2.144 121.462 119.600 -0.471 0.000 2.240 258 M HA 0.382 4.861 4.480 -0.001 0.000 0.333 258 M C 0.906 177.176 176.300 -0.050 0.000 1.110 258 M CA 1.247 56.427 55.300 -0.201 0.000 1.173 258 M CB 0.874 33.304 32.600 -0.283 0.000 1.458 258 M HN 0.807 nan 8.290 nan 0.000 0.458 259 G N 2.151 110.973 108.800 0.035 0.000 2.166 259 G HA2 -0.231 3.728 3.960 -0.001 0.000 0.260 259 G HA3 -0.231 3.728 3.960 -0.001 0.000 0.260 259 G C 0.011 174.958 174.900 0.078 0.000 0.986 259 G CA 0.280 45.415 45.100 0.058 0.000 0.683 259 G HN 0.802 nan 8.290 nan 0.000 0.527 260 L N 0.714 121.986 121.223 0.082 0.000 2.628 260 L HA 0.171 4.510 4.340 -0.001 0.000 0.274 260 L C 0.973 177.919 176.870 0.128 0.000 1.209 260 L CA 0.018 54.907 54.840 0.082 0.000 0.930 260 L CB -0.029 42.083 42.059 0.089 0.000 1.183 260 L HN 0.292 nan 8.230 nan 0.000 0.492 261 I N 3.062 123.686 120.570 0.089 0.000 7.754 261 I HA -0.222 3.947 4.170 -0.001 0.000 0.126 261 I C 1.080 177.269 176.117 0.119 0.000 1.845 261 I CA 0.589 61.942 61.300 0.087 0.000 2.038 261 I CB -0.797 37.293 38.000 0.151 0.000 3.707 261 I HN 0.904 nan 8.210 nan 0.000 0.169 262 Q N 2.927 122.736 119.800 0.016 0.000 2.360 262 Q HA 0.205 4.544 4.340 -0.001 0.000 0.202 262 Q C 0.650 176.607 176.000 -0.072 0.000 0.915 262 Q CA 0.765 56.597 55.803 0.048 0.000 0.943 262 Q CB 0.783 29.516 28.738 -0.008 0.000 1.064 262 Q HN 0.815 nan 8.270 nan 0.000 0.511 263 T N -5.233 109.091 114.554 -0.384 0.000 2.868 263 T HA 0.631 4.980 4.350 -0.001 0.000 0.306 263 T C 0.437 174.626 174.700 -0.852 0.000 1.224 263 T CA -0.348 61.444 62.100 -0.512 0.000 1.012 263 T CB 1.522 70.266 68.868 -0.205 0.000 1.221 263 T HN -0.024 nan 8.240 nan 0.000 0.499 264 A N 0.716 123.160 122.820 -0.628 0.000 2.019 264 A HA 0.021 4.340 4.320 -0.001 0.000 0.219 264 A C 1.745 179.134 177.584 -0.325 0.000 1.164 264 A CA 1.730 53.541 52.037 -0.376 0.000 0.644 264 A CB -0.996 17.990 19.000 -0.023 0.000 0.805 264 A HN 0.862 nan 8.150 nan 0.000 0.449 265 D N -0.359 119.878 120.400 -0.271 0.000 2.084 265 D HA -0.131 4.508 4.640 -0.001 0.000 0.196 265 D C 2.159 178.344 176.300 -0.191 0.000 0.985 265 D CA 1.379 55.235 54.000 -0.241 0.000 0.826 265 D CB -0.452 40.259 40.800 -0.148 0.000 0.978 265 D HN 0.552 nan 8.370 nan 0.000 0.456 266 Q N -0.321 119.398 119.800 -0.135 0.000 2.197 266 Q HA -0.162 4.177 4.340 -0.001 0.000 0.207 266 Q C 2.076 178.072 176.000 -0.006 0.000 0.984 266 Q CA 0.640 56.439 55.803 -0.007 0.000 0.869 266 Q CB -0.087 28.634 28.738 -0.028 0.000 0.906 266 Q HN 0.186 nan 8.270 nan 0.000 0.426 267 L N 0.721 121.864 121.223 -0.133 0.000 2.005 267 L HA -0.176 4.163 4.340 -0.001 0.000 0.207 267 L C 2.392 179.198 176.870 -0.107 0.000 1.072 267 L CA 1.842 56.680 54.840 -0.004 0.000 0.744 267 L CB -0.496 41.596 42.059 0.055 0.000 0.895 267 L HN 0.041 nan 8.230 nan 0.000 0.433 268 R N -1.405 118.707 120.500 -0.647 0.000 2.083 268 R HA -0.273 4.066 4.340 -0.001 0.000 0.237 268 R C 2.374 178.555 176.300 -0.198 0.000 1.137 268 R CA 2.149 57.555 56.100 -1.158 0.000 0.951 268 R CB -0.733 28.621 30.300 -1.576 0.000 0.851 268 R HN 0.397 nan 8.270 nan 0.000 0.434 269 F N 1.315 121.119 119.950 -0.244 0.000 2.126 269 F HA -0.180 4.346 4.527 -0.002 0.000 0.299 269 F C 2.223 177.972 175.800 -0.086 0.000 1.096 269 F CA 1.959 59.864 58.000 -0.158 0.000 1.255 269 F CB -0.559 38.313 39.000 -0.214 0.000 0.997 269 F HN -0.004 nan 8.300 nan 0.000 0.479 270 S N -0.647 114.997 115.700 -0.093 0.000 2.383 270 S HA -0.230 4.239 4.470 -0.001 0.000 0.229 270 S C 1.823 176.363 174.600 -0.099 0.000 1.030 270 S CA 1.487 59.600 58.200 -0.145 0.000 1.002 270 S CB -0.693 62.529 63.200 0.035 0.000 0.829 270 S HN 0.476 nan 8.310 nan 0.000 0.467 271 Y N 1.571 121.855 120.300 -0.027 0.000 2.145 271 Y HA -0.041 4.508 4.550 -0.001 0.000 0.286 271 Y C 2.203 178.042 175.900 -0.101 0.000 1.145 271 Y CA 0.701 58.873 58.100 0.120 0.000 1.148 271 Y CB -0.647 38.150 38.460 0.562 0.000 0.981 271 Y HN 0.148 nan 8.280 nan 0.000 0.507 272 L N -0.894 120.289 121.223 -0.067 0.000 1.978 272 L HA -0.365 3.974 4.340 -0.001 0.000 0.218 272 L C 2.640 179.293 176.870 -0.361 0.000 1.075 272 L CA 1.534 56.153 54.840 -0.368 0.000 0.767 272 L CB -0.890 41.000 42.059 -0.282 0.000 0.890 272 L HN 0.299 nan 8.230 nan 0.000 0.434 273 A N -0.674 121.849 122.820 -0.496 0.000 1.892 273 A HA -0.200 4.119 4.320 -0.001 0.000 0.218 273 A C 2.223 179.648 177.584 -0.265 0.000 1.188 273 A CA 2.160 53.933 52.037 -0.440 0.000 0.631 273 A CB -0.957 17.702 19.000 -0.568 0.000 0.822 273 A HN 0.277 nan 8.150 nan 0.000 0.447 274 V N 0.507 120.285 119.914 -0.225 0.000 2.295 274 V HA -0.251 3.868 4.120 -0.001 0.000 0.246 274 V C 2.455 178.480 176.094 -0.114 0.000 1.049 274 V CA 1.765 63.971 62.300 -0.158 0.000 1.024 274 V CB -0.730 30.991 31.823 -0.170 0.000 0.648 274 V HN 0.498 nan 8.190 nan 0.000 0.447 275 I N 0.268 120.761 120.570 -0.128 0.000 2.090 275 I HA -0.196 3.974 4.170 -0.001 0.000 0.236 275 I C 2.577 178.647 176.117 -0.078 0.000 1.064 275 I CA 1.838 63.080 61.300 -0.097 0.000 1.324 275 I CB -1.266 36.638 38.000 -0.160 0.000 1.044 275 I HN 0.371 nan 8.210 nan 0.000 0.399 276 E N 0.853 120.976 120.200 -0.127 0.000 2.331 276 E HA -0.149 4.200 4.350 -0.001 0.000 0.199 276 E C 2.021 178.594 176.600 -0.045 0.000 1.008 276 E CA 1.258 57.613 56.400 -0.074 0.000 0.843 276 E CB -0.363 29.263 29.700 -0.122 0.000 0.761 276 E HN 0.496 nan 8.360 nan 0.000 0.507 277 G N -0.823 107.928 108.800 -0.082 0.000 2.719 277 G HA2 0.068 4.028 3.960 -0.001 0.000 0.211 277 G HA3 0.068 4.028 3.960 -0.001 0.000 0.211 277 G C 1.476 176.448 174.900 0.121 0.000 1.140 277 G CA 0.290 45.357 45.100 -0.055 0.000 0.790 277 G HN 0.327 nan 8.290 nan 0.000 0.529 278 A N 0.825 123.689 122.820 0.074 0.000 2.172 278 A HA 0.113 4.432 4.320 -0.001 0.000 0.216 278 A C 1.808 179.468 177.584 0.127 0.000 1.154 278 A CA 0.807 52.895 52.037 0.084 0.000 0.701 278 A CB -0.159 18.862 19.000 0.034 0.000 0.789 278 A HN 0.325 nan 8.150 nan 0.000 0.465 279 K N -1.016 119.502 120.400 0.198 0.000 2.684 279 K HA 0.359 4.678 4.320 -0.001 0.000 0.215 279 K C -1.058 175.713 176.600 0.284 0.000 1.073 279 K CA -0.164 56.239 56.287 0.194 0.000 1.197 279 K CB 0.007 32.608 32.500 0.168 0.000 0.955 279 K HN 0.369 nan 8.250 nan 0.000 0.473 280 F N 0.247 120.187 119.950 -0.017 0.000 2.814 280 F HA 0.736 5.262 4.527 -0.001 0.000 0.353 280 F C 0.445 176.163 175.800 -0.138 0.000 1.177 280 F CA -0.954 56.993 58.000 -0.089 0.000 1.036 280 F CB 1.259 40.200 39.000 -0.097 0.000 1.455 280 F HN -0.152 nan 8.300 nan 0.000 0.520 281 I N 0.000 120.537 120.570 -0.055 0.000 2.984 281 I HA 0.000 4.169 4.170 -0.001 0.000 0.288 281 I CA 0.000 nan 61.300 nan 0.000 1.566 281 I CB 0.000 nan 38.000 nan 0.000 1.214 281 I HN 0.000 nan 8.210 nan 0.000 0.494