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 1xkb_1_C DATA FIRST_RESID 16 DATA SEQUENCE IVGGQEcKDG EcPWQALLIN EENEGFcGGT ILSEFYILTA AHcLYAKRFK DATA SEQUENCE VRVGDRNTEQ EEGGEAVHEV EVVIKHNRFT KETYDFDIAV LRLKTPITFR DATA SEQUENCE MNVAPACLER DWAESMTQKT GIVSGFGRTH EKXGRQSTRL KMLEVPYVDR DATA SEQUENCE NScKLSSSFI ITQNMFcAGT KQEDAcQGDS GGPHVTRFKD TYFVTGIVSW DATA SEQUENCE GEGXcARGKY GIYTKVTAFL KWIDRSMKTR 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 16 I HA 0.000 nan 4.170 nan 0.000 0.288 16 I C 0.000 176.133 176.117 0.027 0.000 1.063 16 I CA 0.000 61.314 61.300 0.023 0.000 1.566 16 I CB 0.000 37.999 38.000 -0.002 0.000 1.214 17 V N 5.189 125.120 119.914 0.028 0.000 2.370 17 V HA 0.845 5.052 4.120 0.145 0.000 0.279 17 V C 0.836 176.949 176.094 0.032 0.000 1.029 17 V CA 0.760 63.080 62.300 0.033 0.000 0.870 17 V CB 0.708 32.537 31.823 0.010 0.000 0.984 17 V HN 1.193 nan 8.190 nan 0.000 0.451 18 G N 4.039 112.860 108.800 0.035 0.000 2.527 18 G HA2 0.346 4.393 3.960 0.145 0.000 0.227 18 G HA3 0.346 4.393 3.960 0.145 0.000 0.227 18 G C 0.563 175.473 174.900 0.016 0.000 1.291 18 G CA -0.278 44.839 45.100 0.028 0.000 0.904 18 G HN 2.246 nan 8.290 nan 0.000 0.577 19 G N -0.862 107.946 108.800 0.013 0.000 2.564 19 G HA2 0.361 4.408 3.960 0.145 0.000 0.273 19 G HA3 0.361 4.408 3.960 0.145 0.000 0.273 19 G C 0.142 175.037 174.900 -0.007 0.000 1.242 19 G CA 1.982 47.083 45.100 0.002 0.000 0.951 19 G HN 2.740 nan 8.290 nan 0.000 0.564 20 Q N -1.018 118.768 119.800 -0.023 0.000 2.685 20 Q HA 0.582 5.009 4.340 0.145 0.000 0.301 20 Q C -1.043 174.923 176.000 -0.057 0.000 0.924 20 Q CA -0.677 55.107 55.803 -0.032 0.000 0.755 20 Q CB 1.009 29.731 28.738 -0.025 0.000 1.470 20 Q HN 0.681 nan 8.270 nan 0.000 0.434 21 E N 0.446 120.610 120.200 -0.061 0.000 2.360 21 E HA 0.231 4.668 4.350 0.145 0.000 0.269 21 E C -0.598 175.944 176.600 -0.098 0.000 1.022 21 E CA -0.319 56.028 56.400 -0.088 0.000 0.887 21 E CB 0.918 30.576 29.700 -0.069 0.000 0.990 21 E HN 0.425 nan 8.360 nan 0.000 0.426 22 c N 3.552 122.070 118.600 -0.137 0.000 2.644 22 c HA 0.088 4.745 4.570 0.145 0.000 0.417 22 c C 0.870 174.888 174.090 -0.121 0.000 1.304 22 c CA -0.316 55.926 56.329 -0.145 0.000 2.035 22 c CB -0.397 41.993 42.510 -0.200 0.000 2.673 22 c HN 0.668 nan 8.230 nan 0.000 0.602 23 K N 1.341 121.675 120.400 -0.110 0.000 2.102 23 K HA 0.151 4.558 4.320 0.145 0.000 0.244 23 K C 0.384 176.919 176.600 -0.107 0.000 1.021 23 K CA -0.315 55.919 56.287 -0.088 0.000 0.913 23 K CB 0.332 32.790 32.500 -0.071 0.000 1.062 23 K HN 0.655 nan 8.250 nan 0.000 0.485 24 D N 0.333 120.683 120.400 -0.085 0.000 2.472 24 D HA -0.009 4.718 4.640 0.145 0.000 0.237 24 D C 0.632 176.860 176.300 -0.120 0.000 1.141 24 D CA 1.392 55.338 54.000 -0.090 0.000 0.875 24 D CB 0.546 41.310 40.800 -0.061 0.000 1.192 24 D HN 0.681 nan 8.370 nan 0.000 0.450 25 G N 3.417 112.129 108.800 -0.148 0.000 2.296 25 G HA2 -0.326 3.721 3.960 0.145 0.000 0.282 25 G HA3 -0.326 3.721 3.960 0.145 0.000 0.282 25 G C 0.851 175.586 174.900 -0.274 0.000 1.014 25 G CA 0.815 45.798 45.100 -0.196 0.000 0.812 25 G HN 0.678 nan 8.290 nan 0.000 0.508 26 E N -1.521 118.501 120.200 -0.297 0.000 2.251 26 E HA 0.091 4.528 4.350 0.145 0.000 0.194 26 E C 0.786 177.041 176.600 -0.574 0.000 0.964 26 E CA 0.980 57.176 56.400 -0.340 0.000 0.868 26 E CB 0.171 29.738 29.700 -0.222 0.000 0.828 26 E HN 0.514 nan 8.360 nan 0.000 0.481 27 c N 2.077 120.304 118.600 -0.621 0.000 3.290 27 c HA 0.284 4.941 4.570 0.145 0.000 0.206 27 c C -1.599 171.936 174.090 -0.924 0.000 1.639 27 c CA -1.019 54.801 56.329 -0.848 0.000 1.408 27 c CB 0.114 42.374 42.510 -0.417 0.000 2.197 27 c HN 0.286 nan 8.230 nan 0.000 0.508 28 P HA -0.093 nan 4.420 nan 0.000 0.225 28 P C 0.583 177.637 177.300 -0.410 0.000 1.148 28 P CA 1.238 63.952 63.100 -0.645 0.000 0.779 28 P CB -0.022 31.345 31.700 -0.555 0.000 0.780 29 W N -0.301 120.952 121.300 -0.079 0.000 3.388 29 W HA 0.469 5.210 4.660 0.134 0.000 0.324 29 W C 0.402 176.916 176.519 -0.008 0.000 1.250 29 W CA -0.823 56.492 57.345 -0.050 0.000 1.809 29 W CB -1.344 28.080 29.460 -0.060 0.000 1.083 29 W HN -0.105 nan 8.180 nan 0.000 0.685 30 Q N 2.416 122.249 119.800 0.054 0.000 2.296 30 Q HA 0.575 5.002 4.340 0.145 0.000 0.257 30 Q C -0.257 175.822 176.000 0.131 0.000 0.942 30 Q CA -0.067 55.805 55.803 0.114 0.000 0.939 30 Q CB 1.031 29.796 28.738 0.044 0.000 1.198 30 Q HN 0.232 nan 8.270 nan 0.000 0.429 31 A N 3.717 126.614 122.820 0.128 0.000 2.282 31 A HA 0.860 5.267 4.320 0.145 0.000 0.324 31 A C -1.582 176.031 177.584 0.049 0.000 1.119 31 A CA -0.726 51.362 52.037 0.085 0.000 0.880 31 A CB 1.166 20.205 19.000 0.065 0.000 1.294 31 A HN 0.727 nan 8.150 nan 0.000 0.493 32 L N 0.231 121.432 121.223 -0.037 0.000 2.516 32 L HA 0.509 4.936 4.340 0.145 0.000 0.267 32 L C -1.515 175.239 176.870 -0.193 0.000 0.957 32 L CA -0.176 54.577 54.840 -0.146 0.000 0.860 32 L CB 1.622 43.506 42.059 -0.292 0.000 1.265 32 L HN 0.605 nan 8.230 nan 0.000 0.403 33 L N 6.306 127.319 121.223 -0.350 0.000 2.281 33 L HA 0.487 4.914 4.340 0.145 0.000 0.285 33 L C -0.029 176.684 176.870 -0.263 0.000 1.074 33 L CA -0.508 54.077 54.840 -0.426 0.000 0.817 33 L CB 0.643 42.093 42.059 -1.016 0.000 1.168 33 L HN 0.570 nan 8.230 nan 0.000 0.434 34 I N 0.271 120.873 120.570 0.052 0.000 2.412 34 I HA 0.446 4.703 4.170 0.145 0.000 0.296 34 I C -0.127 176.206 176.117 0.359 0.000 0.987 34 I CA -0.906 60.498 61.300 0.174 0.000 1.180 34 I CB 1.562 39.604 38.000 0.071 0.000 1.340 34 I HN 0.558 nan 8.210 nan 0.000 0.455 35 N N 4.468 123.379 118.700 0.352 0.000 2.332 35 N HA 0.028 4.855 4.740 0.145 0.000 0.282 35 N C 0.878 176.461 175.510 0.122 0.000 1.288 35 N CA -0.239 52.937 53.050 0.209 0.000 0.949 35 N CB 0.091 38.602 38.487 0.040 0.000 1.108 35 N HN 0.688 nan 8.380 nan 0.000 0.542 36 E N -0.560 119.677 120.200 0.060 0.000 2.160 36 E HA -0.216 4.221 4.350 0.145 0.000 0.195 36 E C 0.038 176.658 176.600 0.033 0.000 0.991 36 E CA 1.237 57.660 56.400 0.038 0.000 0.810 36 E CB -0.520 29.188 29.700 0.013 0.000 0.742 36 E HN 0.741 nan 8.360 nan 0.000 0.466 37 E N 1.226 121.447 120.200 0.035 0.000 2.368 37 E HA 0.056 4.493 4.350 0.145 0.000 0.188 37 E C -0.207 176.413 176.600 0.033 0.000 1.061 37 E CA -0.292 56.125 56.400 0.028 0.000 0.933 37 E CB -0.344 29.370 29.700 0.024 0.000 1.091 37 E HN 0.145 nan 8.360 nan 0.000 0.458 38 N N 1.536 120.263 118.700 0.045 0.000 2.708 38 N HA -0.188 4.639 4.740 0.145 0.000 0.251 38 N C -0.778 174.750 175.510 0.030 0.000 1.123 38 N CA 0.943 54.014 53.050 0.036 0.000 0.739 38 N CB -1.243 37.251 38.487 0.012 0.000 1.113 38 N HN 0.486 nan 8.380 nan 0.000 0.561 39 E N 0.281 120.517 120.200 0.059 0.000 2.167 39 E HA 0.391 4.828 4.350 0.145 0.000 0.284 39 E C 0.973 177.632 176.600 0.098 0.000 1.016 39 E CA -0.310 56.127 56.400 0.061 0.000 0.817 39 E CB 0.660 30.403 29.700 0.072 0.000 1.080 39 E HN 0.301 nan 8.360 nan 0.000 0.397 40 G N 2.354 111.162 108.800 0.014 0.000 2.340 40 G HA2 0.121 4.168 3.960 0.145 0.000 0.245 40 G HA3 0.121 4.168 3.960 0.145 0.000 0.245 40 G C 0.093 175.044 174.900 0.084 0.000 1.294 40 G CA -0.087 44.993 45.100 -0.033 0.000 0.896 40 G HN 0.672 nan 8.290 nan 0.000 0.522 41 F N -0.486 119.439 119.950 -0.041 0.000 2.817 41 F HA 0.586 5.204 4.527 0.153 0.000 0.333 41 F C 0.206 175.994 175.800 -0.021 0.000 1.085 41 F CA -1.285 56.708 58.000 -0.013 0.000 1.170 41 F CB 0.233 39.231 39.000 -0.002 0.000 1.066 41 F HN 0.492 nan 8.300 nan 0.000 0.564 42 c N 0.522 118.709 118.600 -0.689 0.000 3.307 42 c HA 0.773 5.430 4.570 0.145 0.000 0.333 42 c C 0.572 174.436 174.090 -0.378 0.000 1.291 42 c CA -0.543 55.461 56.329 -0.542 0.000 1.273 42 c CB 1.171 43.174 42.510 -0.846 0.000 1.580 42 c HN 0.685 nan 8.230 nan 0.000 0.481 43 G N -0.019 108.663 108.800 -0.196 0.000 2.552 43 G HA2 0.836 4.883 3.960 0.145 0.000 0.318 43 G HA3 0.836 4.883 3.960 0.145 0.000 0.318 43 G C -0.307 174.526 174.900 -0.111 0.000 1.240 43 G CA 0.175 45.227 45.100 -0.079 0.000 1.002 43 G HN 1.359 nan 8.290 nan 0.000 0.493 44 G N -2.125 106.661 108.800 -0.023 0.000 2.645 44 G HA2 0.561 4.608 3.960 0.145 0.000 0.292 44 G HA3 0.561 4.608 3.960 0.145 0.000 0.292 44 G C -1.463 173.483 174.900 0.076 0.000 1.415 44 G CA -0.361 44.734 45.100 -0.008 0.000 0.785 44 G HN 0.687 nan 8.290 nan 0.000 0.483 45 T N 1.152 115.766 114.554 0.099 0.000 2.890 45 T HA 0.406 4.843 4.350 0.145 0.000 0.295 45 T C 0.188 174.983 174.700 0.158 0.000 0.993 45 T CA -0.205 61.985 62.100 0.150 0.000 0.979 45 T CB 0.978 69.921 68.868 0.126 0.000 0.967 45 T HN 0.446 nan 8.240 nan 0.000 0.441 46 I N 4.207 124.892 120.570 0.191 0.000 2.662 46 I HA 0.031 4.288 4.170 0.145 0.000 0.285 46 I C 1.157 177.381 176.117 0.179 0.000 1.161 46 I CA 0.206 61.622 61.300 0.192 0.000 1.415 46 I CB 0.553 38.676 38.000 0.205 0.000 1.385 46 I HN 0.623 nan 8.210 nan 0.000 0.552 47 L N 5.051 126.392 121.223 0.197 0.000 2.408 47 L HA 0.118 4.545 4.340 0.145 0.000 0.215 47 L C 0.961 177.956 176.870 0.208 0.000 1.081 47 L CA 0.381 55.326 54.840 0.175 0.000 0.840 47 L CB 0.005 42.174 42.059 0.183 0.000 1.002 47 L HN 0.835 nan 8.230 nan 0.000 0.468 48 S N -1.792 114.093 115.700 0.307 0.000 2.694 48 S HA 0.036 4.593 4.470 0.145 0.000 0.273 48 S C 0.360 175.246 174.600 0.477 0.000 1.180 48 S CA -0.271 58.179 58.200 0.417 0.000 0.864 48 S CB 0.825 64.245 63.200 0.366 0.000 1.198 48 S HN 0.201 nan 8.310 nan 0.000 0.499 49 E N -0.090 120.301 120.200 0.318 0.000 2.418 49 E HA -0.023 4.414 4.350 0.145 0.000 0.197 49 E C 0.255 176.661 176.600 -0.324 0.000 1.026 49 E CA 1.009 57.264 56.400 -0.242 0.000 0.862 49 E CB -0.188 29.155 29.700 -0.595 0.000 0.799 49 E HN 0.598 nan 8.360 nan 0.000 0.518 50 F N -0.827 119.125 119.950 0.003 0.000 2.747 50 F HA 0.280 4.883 4.527 0.127 0.000 0.305 50 F C 0.049 175.673 175.800 -0.293 0.000 1.065 50 F CA -0.232 57.668 58.000 -0.167 0.000 1.230 50 F CB 0.591 39.470 39.000 -0.201 0.000 1.027 50 F HN -0.149 nan 8.300 nan 0.000 0.607 51 Y N 0.954 121.382 120.300 0.213 0.000 2.420 51 Y HA 0.571 5.169 4.550 0.081 0.000 0.334 51 Y C -0.012 175.962 175.900 0.123 0.000 1.094 51 Y CA -1.293 56.893 58.100 0.144 0.000 1.126 51 Y CB 1.242 39.770 38.460 0.112 0.000 1.217 51 Y HN -0.343 nan 8.280 nan 0.000 0.462 52 I N 4.289 125.002 120.570 0.239 0.000 2.466 52 I HA 0.205 4.462 4.170 0.145 0.000 0.289 52 I C -0.960 175.255 176.117 0.163 0.000 1.026 52 I CA -0.827 60.574 61.300 0.169 0.000 1.078 52 I CB 1.673 39.738 38.000 0.108 0.000 1.249 52 I HN 0.419 nan 8.210 nan 0.000 0.429 53 L N 6.279 127.588 121.223 0.144 0.000 2.326 53 L HA 0.635 5.062 4.340 0.145 0.000 0.278 53 L C 0.036 176.940 176.870 0.056 0.000 1.092 53 L CA 0.954 55.872 54.840 0.130 0.000 0.810 53 L CB 1.361 43.504 42.059 0.140 0.000 1.153 53 L HN 0.764 nan 8.230 nan 0.000 0.439 54 T N 3.066 117.627 114.554 0.012 0.000 2.731 54 T HA 0.793 5.230 4.350 0.145 0.000 0.300 54 T C -1.265 173.340 174.700 -0.158 0.000 1.283 54 T CA -0.087 61.956 62.100 -0.095 0.000 1.005 54 T CB 1.247 70.013 68.868 -0.170 0.000 1.420 54 T HN 0.892 nan 8.240 nan 0.000 0.503 55 A N 0.653 123.307 122.820 -0.278 0.000 2.316 55 A HA 0.735 5.142 4.320 0.145 0.000 0.284 55 A C 1.442 178.710 177.584 -0.526 0.000 1.115 55 A CA 0.264 52.068 52.037 -0.388 0.000 0.812 55 A CB 0.326 19.043 19.000 -0.472 0.000 1.064 55 A HN 1.129 nan 8.150 nan 0.000 0.489 56 A N 0.928 123.359 122.820 -0.648 0.000 1.898 56 A HA -0.146 4.261 4.320 0.145 0.000 0.216 56 A C 1.842 178.898 177.584 -0.880 0.000 1.181 56 A CA 1.784 53.329 52.037 -0.819 0.000 0.620 56 A CB -1.110 17.175 19.000 -1.191 0.000 0.819 56 A HN 1.114 nan 8.150 nan 0.000 0.442 57 H N -1.686 116.809 119.070 -0.959 0.000 2.489 57 H HA -0.127 4.529 4.556 0.167 0.000 0.293 57 H C 1.825 177.113 175.328 -0.068 0.000 1.066 57 H CA 1.514 57.355 56.048 -0.345 0.000 1.305 57 H CB -0.665 28.790 29.762 -0.511 0.000 1.386 57 H HN 0.406 nan 8.280 nan 0.000 0.551 58 c N 1.184 119.432 118.600 -0.586 0.000 2.448 58 c HA 0.052 4.709 4.570 0.145 0.000 0.280 58 c C 2.886 176.953 174.090 -0.039 0.000 1.398 58 c CA 0.089 56.274 56.329 -0.241 0.000 1.774 58 c CB -0.992 41.251 42.510 -0.444 0.000 1.888 58 c HN 0.535 nan 8.230 nan 0.000 0.519 59 L N -0.986 120.077 121.223 -0.266 0.000 2.456 59 L HA -0.078 4.349 4.340 0.145 0.000 0.224 59 L C 0.077 176.749 176.870 -0.330 0.000 1.148 59 L CA 1.023 55.698 54.840 -0.275 0.000 0.825 59 L CB -0.397 41.320 42.059 -0.570 0.000 0.937 59 L HN 0.406 nan 8.230 nan 0.000 0.450 60 Y N 0.205 120.604 120.300 0.166 0.000 2.836 60 Y HA 0.546 5.197 4.550 0.169 0.000 0.359 60 Y C 0.827 176.784 175.900 0.096 0.000 1.060 60 Y CA -1.526 56.660 58.100 0.144 0.000 1.161 60 Y CB -0.327 38.238 38.460 0.174 0.000 1.225 60 Y HN 0.009 nan 8.280 nan 0.000 0.621 61 A N 1.339 123.950 122.820 -0.349 0.000 2.354 61 A HA -0.280 4.127 4.320 0.145 0.000 0.290 61 A C 1.280 178.834 177.584 -0.051 0.000 1.037 61 A CA 0.779 52.611 52.037 -0.342 0.000 1.257 61 A CB 0.131 18.733 19.000 -0.663 0.000 0.757 61 A HN 0.864 nan 8.150 nan 0.000 0.335 62 K N 0.954 121.331 120.400 -0.039 0.000 2.097 62 K HA -0.024 4.383 4.320 0.145 0.000 0.205 62 K C 0.939 177.523 176.600 -0.027 0.000 1.050 62 K CA 1.681 57.962 56.287 -0.009 0.000 0.938 62 K CB 0.067 32.560 32.500 -0.013 0.000 0.718 62 K HN 0.672 nan 8.250 nan 0.000 0.442 63 R N -0.230 120.259 120.500 -0.020 0.000 2.548 63 R HA 0.310 4.737 4.340 0.145 0.000 0.280 63 R C -1.596 174.740 176.300 0.061 0.000 1.061 63 R CA -0.608 55.452 56.100 -0.066 0.000 0.915 63 R CB 1.255 31.524 30.300 -0.052 0.000 1.210 63 R HN -0.010 nan 8.270 nan 0.000 0.442 64 F N -0.227 119.768 119.950 0.075 0.000 2.629 64 F HA 0.742 5.344 4.527 0.126 0.000 0.316 64 F C -0.876 174.984 175.800 0.100 0.000 1.081 64 F CA -1.098 56.992 58.000 0.150 0.000 0.954 64 F CB 1.473 40.687 39.000 0.356 0.000 1.337 64 F HN 0.192 nan 8.300 nan 0.000 0.474 65 K N 0.379 121.060 120.400 0.467 0.000 2.261 65 K HA 0.831 5.238 4.320 0.145 0.000 0.242 65 K C -1.836 174.941 176.600 0.296 0.000 1.083 65 K CA -1.303 55.164 56.287 0.299 0.000 0.880 65 K CB 2.622 35.209 32.500 0.146 0.000 1.353 65 K HN 0.495 nan 8.250 nan 0.000 0.486 66 V N 1.702 121.735 119.914 0.199 0.000 2.443 66 V HA 0.382 4.589 4.120 0.145 0.000 0.293 66 V C -0.670 175.489 176.094 0.108 0.000 1.021 66 V CA -0.764 61.614 62.300 0.130 0.000 0.848 66 V CB 1.355 33.264 31.823 0.143 0.000 0.998 66 V HN 0.547 nan 8.190 nan 0.000 0.424 67 R N 3.893 124.414 120.500 0.036 0.000 2.295 67 R HA 0.756 5.183 4.340 0.145 0.000 0.324 67 R C -0.770 175.546 176.300 0.028 0.000 0.968 67 R CA -0.279 55.831 56.100 0.017 0.000 0.837 67 R CB 1.731 31.999 30.300 -0.054 0.000 1.133 67 R HN 0.689 nan 8.270 nan 0.000 0.450 68 V N 0.873 120.834 119.914 0.078 0.000 3.046 68 V HA 0.784 4.991 4.120 0.145 0.000 0.316 68 V C 0.792 176.929 176.094 0.071 0.000 1.104 68 V CA 0.173 62.527 62.300 0.089 0.000 1.006 68 V CB 1.490 33.391 31.823 0.129 0.000 1.058 68 V HN 0.914 nan 8.190 nan 0.000 0.440 69 G N 1.325 110.164 108.800 0.065 0.000 2.284 69 G HA2 -0.286 3.761 3.960 0.145 0.000 0.261 69 G HA3 -0.286 3.761 3.960 0.145 0.000 0.261 69 G C 0.101 175.030 174.900 0.049 0.000 0.997 69 G CA 0.737 45.864 45.100 0.045 0.000 0.621 69 G HN 1.319 nan 8.290 nan 0.000 0.534 70 D N -0.156 120.280 120.400 0.061 0.000 2.390 70 D HA 0.522 5.249 4.640 0.145 0.000 0.249 70 D C 1.386 177.810 176.300 0.207 0.000 1.144 70 D CA 0.009 54.049 54.000 0.066 0.000 0.880 70 D CB 0.286 41.062 40.800 -0.041 0.000 1.182 70 D HN 0.268 nan 8.370 nan 0.000 0.451 71 R N 2.178 122.790 120.500 0.185 0.000 2.541 71 R HA 0.135 4.562 4.340 0.145 0.000 0.332 71 R C -0.360 176.081 176.300 0.234 0.000 0.951 71 R CA -0.241 55.990 56.100 0.218 0.000 1.136 71 R CB 0.411 30.749 30.300 0.063 0.000 1.449 71 R HN 0.363 nan 8.270 nan 0.000 0.531 72 N N 0.570 119.394 118.700 0.206 0.000 2.629 72 N HA -0.025 4.802 4.740 0.145 0.000 0.277 72 N C 0.497 176.068 175.510 0.102 0.000 1.188 72 N CA 0.091 53.234 53.050 0.156 0.000 0.835 72 N CB 1.506 40.039 38.487 0.078 0.000 1.420 72 N HN -0.011 nan 8.380 nan 0.000 0.542 73 T N -0.110 114.507 114.554 0.105 0.000 2.849 73 T HA -0.100 4.337 4.350 0.145 0.000 0.270 73 T C 1.113 175.819 174.700 0.009 0.000 1.066 73 T CA 1.257 63.357 62.100 -0.000 0.000 1.130 73 T CB 0.101 68.955 68.868 -0.024 0.000 0.864 73 T HN 0.519 nan 8.240 nan 0.000 0.481 74 E N 0.746 120.965 120.200 0.033 0.000 2.033 74 E HA -0.002 4.435 4.350 0.145 0.000 0.189 74 E C 0.499 177.108 176.600 0.016 0.000 0.979 74 E CA 0.576 56.990 56.400 0.023 0.000 0.802 74 E CB 0.138 29.855 29.700 0.029 0.000 0.763 74 E HN 0.578 nan 8.360 nan 0.000 0.449 75 Q N 1.372 121.183 119.800 0.019 0.000 2.278 75 Q HA 0.153 4.580 4.340 0.145 0.000 0.257 75 Q C -0.519 175.487 176.000 0.010 0.000 0.928 75 Q CA -0.063 55.748 55.803 0.013 0.000 0.932 75 Q CB 1.017 29.763 28.738 0.014 0.000 1.221 75 Q HN 0.052 nan 8.270 nan 0.000 0.434 76 E N 2.631 122.833 120.200 0.003 0.000 2.346 76 E HA -0.011 4.426 4.350 0.145 0.000 0.317 76 E C 0.369 176.969 176.600 0.000 0.000 1.404 76 E CA -0.038 56.362 56.400 -0.001 0.000 1.534 76 E CB -0.113 29.583 29.700 -0.006 0.000 1.309 76 E HN 0.519 nan 8.360 nan 0.000 0.499 77 E N 0.733 120.936 120.200 0.005 0.000 2.187 77 E HA -0.135 4.302 4.350 0.145 0.000 0.199 77 E C 1.323 177.923 176.600 0.000 0.000 1.004 77 E CA 0.999 57.402 56.400 0.004 0.000 0.813 77 E CB -0.178 29.527 29.700 0.008 0.000 0.736 77 E HN 0.465 nan 8.360 nan 0.000 0.468 78 G N -1.037 107.763 108.800 -0.001 0.000 2.451 78 G HA2 0.102 4.149 3.960 0.145 0.000 0.208 78 G HA3 0.102 4.149 3.960 0.145 0.000 0.208 78 G C 0.904 175.803 174.900 -0.002 0.000 1.248 78 G CA 0.188 45.286 45.100 -0.005 0.000 0.989 78 G HN 1.105 nan 8.290 nan 0.000 0.559 79 G N -0.336 108.463 108.800 -0.002 0.000 2.200 79 G HA2 -0.038 4.009 3.960 0.145 0.000 0.268 79 G HA3 -0.038 4.009 3.960 0.145 0.000 0.268 79 G C 0.530 175.434 174.900 0.008 0.000 0.986 79 G CA 2.542 47.643 45.100 0.002 0.000 0.677 79 G HN 1.947 nan 8.290 nan 0.000 0.532 80 E N -0.896 119.305 120.200 0.002 0.000 2.396 80 E HA 0.861 5.298 4.350 0.145 0.000 0.251 80 E C -0.248 176.345 176.600 -0.011 0.000 0.949 80 E CA -0.640 55.764 56.400 0.006 0.000 0.834 80 E CB 1.985 31.686 29.700 0.000 0.000 1.309 80 E HN 1.295 nan 8.360 nan 0.000 0.405 81 A N 0.079 122.891 122.820 -0.014 0.000 2.594 81 A HA 0.478 4.885 4.320 0.145 0.000 0.296 81 A C -1.474 176.055 177.584 -0.093 0.000 1.061 81 A CA -0.734 51.254 52.037 -0.082 0.000 0.689 81 A CB 1.602 20.543 19.000 -0.098 0.000 1.280 81 A HN 0.318 nan 8.150 nan 0.000 0.406 82 V N 3.007 122.811 119.914 -0.184 0.000 2.417 82 V HA 0.530 4.737 4.120 0.145 0.000 0.291 82 V C -0.446 175.504 176.094 -0.240 0.000 1.024 82 V CA -0.528 61.702 62.300 -0.117 0.000 0.861 82 V CB 1.306 33.090 31.823 -0.065 0.000 0.985 82 V HN 0.875 nan 8.190 nan 0.000 0.436 83 H N 2.430 121.509 119.070 0.015 0.000 2.524 83 H HA 0.488 5.134 4.556 0.150 0.000 0.353 83 H C -0.608 174.740 175.328 0.033 0.000 1.136 83 H CA -0.598 55.458 56.048 0.013 0.000 1.193 83 H CB 2.493 32.258 29.762 0.005 0.000 1.558 83 H HN 0.672 nan 8.280 nan 0.000 0.515 84 E N 1.776 122.056 120.200 0.132 0.000 2.259 84 E HA 0.181 4.618 4.350 0.145 0.000 0.281 84 E C -0.340 176.304 176.600 0.074 0.000 1.027 84 E CA -0.704 55.741 56.400 0.074 0.000 0.838 84 E CB 1.836 31.554 29.700 0.030 0.000 1.066 84 E HN 0.207 nan 8.360 nan 0.000 0.401 85 V N 4.073 124.009 119.914 0.036 0.000 2.421 85 V HA -0.064 4.143 4.120 0.145 0.000 0.271 85 V C 1.482 177.563 176.094 -0.022 0.000 1.031 85 V CA 0.495 62.808 62.300 0.021 0.000 1.032 85 V CB 0.600 32.416 31.823 -0.012 0.000 1.009 85 V HN 0.816 nan 8.190 nan 0.000 0.477 86 E N 3.811 124.005 120.200 -0.010 0.000 2.028 86 E HA -0.073 4.364 4.350 0.145 0.000 0.191 86 E C 0.562 177.136 176.600 -0.043 0.000 0.988 86 E CA 1.139 57.521 56.400 -0.031 0.000 0.799 86 E CB 0.581 30.255 29.700 -0.044 0.000 0.755 86 E HN 0.511 nan 8.360 nan 0.000 0.447 87 V N 0.128 120.018 119.914 -0.040 0.000 3.049 87 V HA 0.414 4.621 4.120 0.145 0.000 0.309 87 V C -1.446 174.659 176.094 0.019 0.000 1.148 87 V CA -0.793 61.495 62.300 -0.020 0.000 0.990 87 V CB 2.267 34.076 31.823 -0.023 0.000 1.039 87 V HN -0.117 nan 8.190 nan 0.000 0.430 88 V N 6.863 126.801 119.914 0.040 0.000 2.378 88 V HA 0.537 4.744 4.120 0.145 0.000 0.288 88 V C -0.383 175.774 176.094 0.105 0.000 1.016 88 V CA -0.261 62.093 62.300 0.089 0.000 0.840 88 V CB 1.475 33.351 31.823 0.089 0.000 0.994 88 V HN 0.713 nan 8.190 nan 0.000 0.431 89 I N 5.401 126.057 120.570 0.143 0.000 2.361 89 I HA 0.383 4.640 4.170 0.145 0.000 0.282 89 I C 0.257 176.562 176.117 0.314 0.000 1.075 89 I CA -0.048 61.358 61.300 0.178 0.000 1.205 89 I CB 0.675 38.735 38.000 0.101 0.000 1.406 89 I HN 0.497 nan 8.210 nan 0.000 0.481 90 K N 4.455 125.015 120.400 0.266 0.000 2.098 90 K HA 0.242 4.649 4.320 0.145 0.000 0.261 90 K C -0.050 176.763 176.600 0.355 0.000 0.987 90 K CA -0.654 55.787 56.287 0.257 0.000 0.916 90 K CB 0.798 33.389 32.500 0.153 0.000 1.039 90 K HN 0.427 nan 8.250 nan 0.000 0.455 91 H N 4.214 123.344 119.070 0.099 0.000 3.026 91 H HA -0.030 4.608 4.556 0.137 0.000 0.289 91 H C 0.526 175.925 175.328 0.117 0.000 1.022 91 H CA 0.282 56.329 56.048 -0.002 0.000 1.477 91 H CB 0.571 30.112 29.762 -0.369 0.000 1.510 91 H HN 0.712 nan 8.280 nan 0.000 0.535 92 N N 4.707 123.602 118.700 0.325 0.000 2.586 92 N HA -0.166 4.661 4.740 0.145 0.000 0.191 92 N C 0.641 176.239 175.510 0.147 0.000 1.085 92 N CA 0.822 54.009 53.050 0.229 0.000 0.921 92 N CB 0.009 38.592 38.487 0.159 0.000 0.954 92 N HN 0.520 nan 8.380 nan 0.000 0.448 93 R N -0.721 119.859 120.500 0.134 0.000 2.432 93 R HA 0.132 4.559 4.340 0.145 0.000 0.260 93 R C -0.146 176.013 176.300 -0.235 0.000 0.935 93 R CA -0.649 55.197 56.100 -0.424 0.000 1.080 93 R CB -0.336 29.012 30.300 -1.588 0.000 1.155 93 R HN 0.147 nan 8.270 nan 0.000 0.531 94 F N 2.616 122.542 119.950 -0.041 0.000 2.623 94 F HA -0.031 4.604 4.527 0.180 0.000 0.383 94 F C -0.131 175.704 175.800 0.059 0.000 1.077 94 F CA 0.415 58.457 58.000 0.070 0.000 1.268 94 F CB 0.605 39.669 39.000 0.106 0.000 1.053 94 F HN -0.227 nan 8.300 nan 0.000 0.571 95 T N 7.732 121.995 114.554 -0.485 0.000 2.842 95 T HA 0.166 4.604 4.350 0.145 0.000 0.308 95 T C 1.104 175.375 174.700 -0.715 0.000 1.041 95 T CA -0.715 61.095 62.100 -0.483 0.000 0.964 95 T CB 1.006 69.813 68.868 -0.103 0.000 0.972 95 T HN 0.716 nan 8.240 nan 0.000 0.460 96 K N 2.181 122.113 120.400 -0.779 0.000 2.211 96 K HA -0.202 4.205 4.320 0.145 0.000 0.204 96 K C 1.480 178.022 176.600 -0.097 0.000 1.047 96 K CA 1.599 57.622 56.287 -0.440 0.000 0.935 96 K CB 0.165 32.478 32.500 -0.312 0.000 0.728 96 K HN 0.381 nan 8.250 nan 0.000 0.452 97 E N 1.177 121.289 120.200 -0.147 0.000 2.122 97 E HA -0.075 4.362 4.350 0.145 0.000 0.190 97 E C 1.740 178.225 176.600 -0.192 0.000 0.977 97 E CA 1.886 58.198 56.400 -0.147 0.000 0.820 97 E CB 0.069 29.697 29.700 -0.119 0.000 0.770 97 E HN 0.563 nan 8.360 nan 0.000 0.462 98 T N -3.455 111.036 114.554 -0.106 0.000 3.015 98 T HA 0.017 4.454 4.350 0.145 0.000 0.250 98 T C 0.117 174.823 174.700 0.011 0.000 1.057 98 T CA 0.259 62.300 62.100 -0.099 0.000 1.066 98 T CB -0.095 68.781 68.868 0.014 0.000 0.959 98 T HN 0.120 nan 8.240 nan 0.000 0.488 99 Y N 0.873 121.110 120.300 -0.106 0.000 4.644 99 Y HA -0.118 4.527 4.550 0.159 0.000 0.241 99 Y C 0.260 176.348 175.900 0.313 0.000 1.077 99 Y CA -0.240 57.953 58.100 0.155 0.000 2.080 99 Y CB -2.415 36.043 38.460 -0.003 0.000 1.613 99 Y HN 0.379 nan 8.280 nan 0.000 0.686 100 D N -0.439 120.163 120.400 0.336 0.000 2.368 100 D HA 0.276 5.003 4.640 0.145 0.000 0.240 100 D C 0.692 177.237 176.300 0.408 0.000 1.169 100 D CA 0.542 54.718 54.000 0.293 0.000 0.906 100 D CB 0.092 41.065 40.800 0.288 0.000 1.187 100 D HN 0.055 nan 8.370 nan 0.000 0.435 101 F N -0.120 119.876 119.950 0.077 0.000 3.091 101 F HA -0.247 4.361 4.527 0.135 0.000 0.288 101 F C 0.487 176.186 175.800 -0.169 0.000 0.907 101 F CA 0.354 58.236 58.000 -0.195 0.000 1.028 101 F CB -1.255 37.539 39.000 -0.345 0.000 1.022 101 F HN 0.288 nan 8.300 nan 0.000 0.665 102 D N 2.093 122.481 120.400 -0.019 0.000 2.551 102 D HA 0.453 5.180 4.640 0.145 0.000 0.223 102 D C 0.030 176.122 176.300 -0.346 0.000 1.144 102 D CA 0.344 54.242 54.000 -0.169 0.000 1.025 102 D CB 0.010 40.840 40.800 0.049 0.000 1.085 102 D HN 0.448 nan 8.370 nan 0.000 0.506 103 I N 0.431 120.725 120.570 -0.460 0.000 2.841 103 I HA 0.711 4.968 4.170 0.145 0.000 0.298 103 I C -1.903 174.032 176.117 -0.304 0.000 1.304 103 I CA -0.583 60.457 61.300 -0.433 0.000 1.019 103 I CB 1.777 39.346 38.000 -0.720 0.000 1.282 103 I HN 0.230 nan 8.210 nan 0.000 0.432 104 A N 5.208 127.984 122.820 -0.072 0.000 2.599 104 A HA 0.858 5.265 4.320 0.145 0.000 0.290 104 A C -2.054 175.693 177.584 0.271 0.000 1.101 104 A CA -0.551 51.573 52.037 0.145 0.000 0.674 104 A CB 1.958 20.952 19.000 -0.010 0.000 1.277 104 A HN 0.522 nan 8.150 nan 0.000 0.419 105 V N 0.607 120.707 119.914 0.310 0.000 2.733 105 V HA 0.513 4.720 4.120 0.145 0.000 0.306 105 V C -1.120 175.105 176.094 0.217 0.000 1.084 105 V CA -0.270 62.186 62.300 0.260 0.000 0.905 105 V CB 1.553 33.517 31.823 0.234 0.000 1.010 105 V HN 0.741 nan 8.190 nan 0.000 0.424 106 L N 4.225 125.563 121.223 0.192 0.000 2.325 106 L HA 0.657 5.084 4.340 0.145 0.000 0.281 106 L C 0.132 177.027 176.870 0.042 0.000 1.004 106 L CA -0.537 54.389 54.840 0.143 0.000 0.823 106 L CB 1.510 43.679 42.059 0.184 0.000 1.236 106 L HN 0.499 nan 8.230 nan 0.000 0.415 107 R N 4.078 124.533 120.500 -0.076 0.000 2.196 107 R HA 0.460 4.888 4.340 0.145 0.000 0.340 107 R C -0.582 175.628 176.300 -0.150 0.000 1.043 107 R CA -0.555 55.325 56.100 -0.366 0.000 0.883 107 R CB 0.560 30.579 30.300 -0.469 0.000 1.078 107 R HN 0.654 nan 8.270 nan 0.000 0.462 108 L N 4.016 125.205 121.223 -0.057 0.000 2.467 108 L HA 0.035 4.462 4.340 0.145 0.000 0.270 108 L C 1.757 178.722 176.870 0.159 0.000 1.205 108 L CA 0.224 55.102 54.840 0.063 0.000 0.828 108 L CB 0.456 42.511 42.059 -0.005 0.000 1.101 108 L HN 0.608 nan 8.230 nan 0.000 0.479 109 K N 0.022 120.503 120.400 0.134 0.000 2.116 109 K HA -0.018 4.389 4.320 0.145 0.000 0.203 109 K C 0.291 177.032 176.600 0.235 0.000 1.052 109 K CA 0.890 57.262 56.287 0.143 0.000 0.952 109 K CB 0.277 32.829 32.500 0.085 0.000 0.729 109 K HN 0.839 nan 8.250 nan 0.000 0.446 110 T N 0.568 115.237 114.554 0.191 0.000 2.841 110 T HA 0.419 4.856 4.350 0.145 0.000 0.283 110 T C -2.873 171.656 174.700 -0.286 0.000 1.000 110 T CA -2.556 59.602 62.100 0.096 0.000 0.977 110 T CB 1.855 70.834 68.868 0.183 0.000 0.979 110 T HN -0.162 nan 8.240 nan 0.000 0.446 111 P HA 0.275 nan 4.420 nan 0.000 0.271 111 P C -0.128 176.783 177.300 -0.649 0.000 1.226 111 P CA -0.444 62.004 63.100 -1.087 0.000 0.765 111 P CB 0.158 31.259 31.700 -0.999 0.000 0.835 112 I N 2.149 122.274 120.570 -0.743 0.000 2.710 112 I HA -0.019 4.238 4.170 0.145 0.000 0.286 112 I C 0.978 176.787 176.117 -0.513 0.000 1.181 112 I CA 0.963 61.942 61.300 -0.534 0.000 1.430 112 I CB 0.125 37.908 38.000 -0.363 0.000 1.367 112 I HN 0.227 nan 8.210 nan 0.000 0.577 113 T N 7.379 121.789 114.554 -0.240 0.000 2.910 113 T HA 0.331 4.768 4.350 0.145 0.000 0.323 113 T C -0.108 174.551 174.700 -0.069 0.000 1.091 113 T CA -0.443 61.527 62.100 -0.216 0.000 0.960 113 T CB -0.378 68.441 68.868 -0.083 0.000 1.024 113 T HN 0.081 nan 8.240 nan 0.000 0.509 114 F N 5.000 124.938 119.950 -0.020 0.000 2.629 114 F HA 0.296 4.902 4.527 0.133 0.000 0.369 114 F C 1.444 177.241 175.800 -0.005 0.000 1.125 114 F CA -0.300 57.696 58.000 -0.007 0.000 1.330 114 F CB 0.182 39.184 39.000 0.003 0.000 1.071 114 F HN 0.517 nan 8.300 nan 0.000 0.595 115 R N 1.932 122.554 120.500 0.202 0.000 2.835 115 R HA 0.435 4.862 4.340 0.145 0.000 0.271 115 R C -1.309 175.018 176.300 0.045 0.000 1.013 115 R CA -1.175 54.982 56.100 0.095 0.000 0.876 115 R CB 0.680 31.019 30.300 0.065 0.000 1.348 115 R HN 0.431 nan 8.270 nan 0.000 0.453 116 M N 2.543 122.152 119.600 0.014 0.000 2.338 116 M HA 0.098 4.665 4.480 0.145 0.000 0.360 116 M C -0.240 176.039 176.300 -0.034 0.000 1.547 116 M CA 1.230 56.518 55.300 -0.021 0.000 1.001 116 M CB -0.702 31.886 32.600 -0.020 0.000 2.008 116 M HN 0.752 nan 8.290 nan 0.000 0.464 117 N N 1.941 120.592 118.700 -0.082 0.000 2.984 117 N HA -0.140 4.687 4.740 0.145 0.000 0.227 117 N C -1.351 174.113 175.510 -0.077 0.000 0.903 117 N CA 1.086 54.072 53.050 -0.106 0.000 0.995 117 N CB -1.092 37.358 38.487 -0.062 0.000 1.065 117 N HN 0.480 nan 8.380 nan 0.000 0.585 118 V N -0.096 119.801 119.914 -0.029 0.000 2.501 118 V HA 0.855 5.062 4.120 0.145 0.000 0.277 118 V C -0.205 175.912 176.094 0.038 0.000 1.004 118 V CA -0.154 62.176 62.300 0.051 0.000 0.862 118 V CB 1.432 33.343 31.823 0.146 0.000 1.035 118 V HN 0.365 nan 8.190 nan 0.000 0.448 119 A N 6.447 129.196 122.820 -0.118 0.000 2.594 119 A HA 1.052 5.459 4.320 0.145 0.000 0.295 119 A C -3.246 174.194 177.584 -0.240 0.000 1.071 119 A CA -1.497 50.313 52.037 -0.379 0.000 0.685 119 A CB 2.589 21.458 19.000 -0.217 0.000 1.285 119 A HN 0.440 nan 8.150 nan 0.000 0.405 120 P HA 0.551 nan 4.420 nan 0.000 0.278 120 P C -0.507 176.846 177.300 0.089 0.000 1.258 120 P CA -0.176 62.863 63.100 -0.102 0.000 0.811 120 P CB 1.459 33.032 31.700 -0.212 0.000 1.063 121 A N 1.032 123.852 122.820 -0.001 0.000 2.324 121 A HA 0.492 4.899 4.320 0.145 0.000 0.330 121 A C 0.020 177.487 177.584 -0.195 0.000 1.165 121 A CA -0.483 51.357 52.037 -0.329 0.000 0.813 121 A CB 0.149 18.774 19.000 -0.625 0.000 1.197 121 A HN 0.602 nan 8.150 nan 0.000 0.484 122 C N 1.719 120.858 119.300 -0.267 0.000 2.652 122 C HA 0.431 4.978 4.460 0.145 0.000 0.412 122 C C 0.911 175.978 174.990 0.128 0.000 1.294 122 C CA -0.121 58.847 59.018 -0.082 0.000 2.127 122 C CB -0.851 26.754 27.740 -0.225 0.000 2.691 122 C HN 0.761 nan 8.230 nan 0.000 0.615 123 L N 1.131 122.467 121.223 0.188 0.000 2.492 123 L HA 0.498 4.925 4.340 0.145 0.000 0.263 123 L C 0.280 177.304 176.870 0.257 0.000 1.062 123 L CA -0.384 54.576 54.840 0.201 0.000 0.817 123 L CB 0.598 42.735 42.059 0.129 0.000 1.441 123 L HN 0.634 nan 8.230 nan 0.000 0.493 124 E N 0.065 120.295 120.200 0.051 0.000 2.171 124 E HA 0.222 4.659 4.350 0.145 0.000 0.271 124 E C 0.131 176.773 176.600 0.070 0.000 0.916 124 E CA -0.555 55.869 56.400 0.040 0.000 0.774 124 E CB 1.950 31.643 29.700 -0.010 0.000 1.128 124 E HN 0.370 nan 8.360 nan 0.000 0.403 125 R N 2.734 123.258 120.500 0.039 0.000 2.179 125 R HA -0.259 4.168 4.340 0.145 0.000 0.238 125 R C 0.880 177.173 176.300 -0.012 0.000 1.119 125 R CA 2.317 58.425 56.100 0.013 0.000 0.915 125 R CB -0.187 30.118 30.300 0.008 0.000 0.870 125 R HN 0.658 nan 8.270 nan 0.000 0.432 126 D N -0.948 119.453 120.400 0.001 0.000 2.123 126 D HA -0.209 4.518 4.640 0.145 0.000 0.196 126 D C 1.576 177.861 176.300 -0.024 0.000 0.992 126 D CA 1.268 55.257 54.000 -0.018 0.000 0.833 126 D CB -0.457 40.342 40.800 -0.001 0.000 0.954 126 D HN 0.431 nan 8.370 nan 0.000 0.455 127 W N 1.786 122.982 121.300 -0.174 0.000 2.388 127 W HA -0.037 4.707 4.660 0.140 0.000 0.294 127 W C 2.327 178.674 176.519 -0.288 0.000 1.212 127 W CA 1.880 59.082 57.345 -0.238 0.000 1.271 127 W CB -0.231 29.065 29.460 -0.272 0.000 1.126 127 W HN -0.053 nan 8.180 nan 0.000 0.535 128 A N 0.204 122.888 122.820 -0.226 0.000 1.858 128 A HA -0.222 4.185 4.320 0.145 0.000 0.216 128 A C 1.918 179.228 177.584 -0.455 0.000 1.190 128 A CA 1.815 53.605 52.037 -0.413 0.000 0.617 128 A CB -0.967 17.931 19.000 -0.170 0.000 0.827 128 A HN 0.249 nan 8.150 nan 0.000 0.443 129 E N 0.493 120.506 120.200 -0.311 0.000 2.209 129 E HA -0.130 4.307 4.350 0.145 0.000 0.196 129 E C 1.639 178.030 176.600 -0.348 0.000 0.993 129 E CA 1.361 57.582 56.400 -0.298 0.000 0.819 129 E CB -0.291 29.288 29.700 -0.202 0.000 0.745 129 E HN 0.666 nan 8.360 nan 0.000 0.477 130 S N -0.164 115.295 115.700 -0.402 0.000 2.526 130 S HA 0.132 4.689 4.470 0.145 0.000 0.247 130 S C 1.066 175.366 174.600 -0.501 0.000 1.076 130 S CA -0.230 57.739 58.200 -0.386 0.000 1.105 130 S CB 0.005 63.024 63.200 -0.302 0.000 0.793 130 S HN 0.093 nan 8.310 nan 0.000 0.458 131 M N 0.421 119.686 119.600 -0.559 0.000 2.777 131 M HA -0.243 4.324 4.480 0.145 0.000 0.140 131 M C 1.455 177.245 176.300 -0.849 0.000 0.705 131 M CA 2.134 56.965 55.300 -0.782 0.000 0.526 131 M CB -3.175 29.088 32.600 -0.562 0.000 1.950 131 M HN 0.833 nan 8.290 nan 0.000 0.280 132 T N -3.165 111.041 114.554 -0.579 0.000 3.086 132 T HA 0.187 4.624 4.350 0.145 0.000 0.250 132 T C 0.756 175.249 174.700 -0.344 0.000 1.074 132 T CA 0.091 61.937 62.100 -0.423 0.000 0.988 132 T CB 0.536 69.216 68.868 -0.313 0.000 0.988 132 T HN 0.553 nan 8.240 nan 0.000 0.530 133 Q N 0.865 120.444 119.800 -0.367 0.000 2.535 133 Q HA 0.231 4.658 4.340 0.145 0.000 0.228 133 Q C 1.287 177.271 176.000 -0.027 0.000 1.062 133 Q CA -0.122 55.595 55.803 -0.144 0.000 0.967 133 Q CB 0.699 29.418 28.738 -0.032 0.000 1.273 133 Q HN 0.244 nan 8.270 nan 0.000 0.554 134 K N -0.577 119.865 120.400 0.070 0.000 2.103 134 K HA -0.059 4.348 4.320 0.145 0.000 0.204 134 K C 0.624 177.363 176.600 0.232 0.000 1.052 134 K CA 1.390 57.747 56.287 0.117 0.000 0.945 134 K CB 0.308 32.849 32.500 0.068 0.000 0.722 134 K HN 0.758 nan 8.250 nan 0.000 0.443 135 T N -3.654 111.046 114.554 0.244 0.000 2.812 135 T HA 0.683 5.120 4.350 0.145 0.000 0.294 135 T C -0.150 174.612 174.700 0.103 0.000 1.159 135 T CA -0.802 61.391 62.100 0.154 0.000 1.008 135 T CB 2.098 71.003 68.868 0.063 0.000 1.289 135 T HN 0.100 nan 8.240 nan 0.000 0.514 136 G N -0.266 108.451 108.800 -0.137 0.000 2.798 136 G HA2 0.685 4.732 3.960 0.145 0.000 0.286 136 G HA3 0.685 4.732 3.960 0.145 0.000 0.286 136 G C -1.642 173.075 174.900 -0.305 0.000 1.389 136 G CA -0.969 43.952 45.100 -0.300 0.000 0.894 136 G HN 0.795 nan 8.290 nan 0.000 0.488 137 I N 0.955 121.278 120.570 -0.412 0.000 2.478 137 I HA 0.428 4.685 4.170 0.145 0.000 0.287 137 I C -0.665 175.307 176.117 -0.241 0.000 1.042 137 I CA -0.832 60.344 61.300 -0.207 0.000 1.067 137 I CB 1.067 39.047 38.000 -0.034 0.000 1.233 137 I HN 0.289 nan 8.210 nan 0.000 0.431 138 V N 6.717 126.566 119.914 -0.108 0.000 2.555 138 V HA 0.799 5.006 4.120 0.145 0.000 0.302 138 V C -0.084 176.029 176.094 0.032 0.000 1.038 138 V CA -0.005 62.302 62.300 0.012 0.000 0.887 138 V CB 2.063 33.981 31.823 0.159 0.000 0.991 138 V HN 0.969 nan 8.190 nan 0.000 0.434 139 S N 4.058 119.786 115.700 0.047 0.000 2.661 139 S HA 1.059 5.616 4.470 0.145 0.000 0.285 139 S C -0.218 174.377 174.600 -0.008 0.000 1.138 139 S CA -0.256 57.938 58.200 -0.011 0.000 0.855 139 S CB 1.845 65.018 63.200 -0.046 0.000 1.136 139 S HN 1.956 nan 8.310 nan 0.000 0.484 140 G N -0.557 108.178 108.800 -0.108 0.000 2.320 140 G HA2 0.415 4.462 3.960 0.145 0.000 0.297 140 G HA3 0.415 4.462 3.960 0.145 0.000 0.297 140 G C -1.396 173.377 174.900 -0.211 0.000 1.344 140 G CA -0.863 44.196 45.100 -0.068 0.000 0.851 140 G HN 0.532 nan 8.290 nan 0.000 0.567 141 F N 1.782 121.731 119.950 -0.001 0.000 2.684 141 F HA 0.430 5.040 4.527 0.138 0.000 0.298 141 F C 1.824 177.633 175.800 0.015 0.000 1.120 141 F CA -0.004 57.998 58.000 0.003 0.000 1.332 141 F CB 0.506 39.503 39.000 -0.004 0.000 0.986 141 F HN 0.694 nan 8.300 nan 0.000 0.524 142 G N 0.797 109.689 108.800 0.154 0.000 2.379 142 G HA2 0.093 4.140 3.960 0.145 0.000 0.287 142 G HA3 0.093 4.140 3.960 0.145 0.000 0.287 142 G C 0.334 175.294 174.900 0.099 0.000 1.422 142 G CA -0.691 44.479 45.100 0.116 0.000 1.081 142 G HN 0.141 nan 8.290 nan 0.000 0.569 143 R N -0.530 120.020 120.500 0.083 0.000 2.410 143 R HA 0.229 4.656 4.340 0.145 0.000 0.288 143 R C 1.249 177.594 176.300 0.075 0.000 1.051 143 R CA 0.369 56.518 56.100 0.082 0.000 1.021 143 R CB 0.786 31.134 30.300 0.080 0.000 1.032 143 R HN 0.633 nan 8.270 nan 0.000 0.481 144 T N -1.963 112.643 114.554 0.087 0.000 3.160 144 T HA -0.021 4.416 4.350 0.145 0.000 0.257 144 T C 0.263 175.054 174.700 0.151 0.000 1.147 144 T CA 0.487 62.641 62.100 0.090 0.000 1.064 144 T CB -0.306 68.606 68.868 0.073 0.000 0.949 144 T HN 0.784 nan 8.240 nan 0.000 0.526 145 H N -1.619 117.466 119.070 0.025 0.000 3.005 145 H HA 0.308 4.951 4.556 0.145 0.000 0.311 145 H C 0.576 175.919 175.328 0.025 0.000 1.366 145 H CA -0.530 55.531 56.048 0.022 0.000 1.210 145 H CB 0.972 30.746 29.762 0.019 0.000 1.894 145 H HN -0.093 nan 8.280 nan 0.000 0.520 146 E N 1.805 121.778 120.200 -0.379 0.000 2.097 146 E HA -0.177 4.260 4.350 0.145 0.000 0.196 146 E C 0.328 176.964 176.600 0.059 0.000 1.000 146 E CA 1.413 57.726 56.400 -0.144 0.000 0.804 146 E CB 0.166 29.738 29.700 -0.214 0.000 0.740 146 E HN 0.456 nan 8.360 nan 0.000 0.454 150 R N -0.403 120.142 120.500 0.075 0.000 2.875 150 R HA 0.613 5.040 4.340 0.145 0.000 0.251 150 R C -0.557 175.790 176.300 0.078 0.000 1.123 150 R CA -0.742 55.400 56.100 0.070 0.000 1.064 150 R CB 1.033 31.366 30.300 0.056 0.000 1.205 150 R HN 0.505 nan 8.270 nan 0.000 0.503 151 Q N 1.383 121.233 119.800 0.083 0.000 2.330 151 Q HA 0.060 4.487 4.340 0.145 0.000 0.279 151 Q C -0.016 176.045 176.000 0.102 0.000 1.024 151 Q CA 0.244 56.108 55.803 0.101 0.000 0.900 151 Q CB 1.030 29.834 28.738 0.111 0.000 1.221 151 Q HN 0.735 nan 8.270 nan 0.000 0.396 152 S N 1.460 117.227 115.700 0.110 0.000 2.584 152 S HA 0.047 4.604 4.470 0.145 0.000 0.270 152 S C 0.925 175.607 174.600 0.136 0.000 1.346 152 S CA -0.257 57.999 58.200 0.093 0.000 1.018 152 S CB 1.079 64.309 63.200 0.050 0.000 0.899 152 S HN 0.620 nan 8.310 nan 0.000 0.542 153 T N 1.761 116.375 114.554 0.099 0.000 2.812 153 T HA 0.057 4.494 4.350 0.145 0.000 0.264 153 T C 0.818 175.615 174.700 0.161 0.000 1.042 153 T CA 0.897 63.063 62.100 0.110 0.000 1.140 153 T CB -0.203 68.704 68.868 0.065 0.000 0.870 153 T HN 0.589 nan 8.240 nan 0.000 0.445 154 R N 0.388 120.946 120.500 0.096 0.000 2.832 154 R HA 0.576 5.003 4.340 0.145 0.000 0.271 154 R C -1.023 175.173 176.300 -0.173 0.000 0.996 154 R CA -1.141 54.990 56.100 0.051 0.000 0.977 154 R CB 1.102 31.401 30.300 -0.002 0.000 1.168 154 R HN 0.065 nan 8.270 nan 0.000 0.482 155 L N 1.633 122.594 121.223 -0.438 0.000 2.490 155 L HA 0.117 4.544 4.340 0.145 0.000 0.274 155 L C -0.444 176.150 176.870 -0.461 0.000 1.201 155 L CA 1.058 55.320 54.840 -0.962 0.000 0.869 155 L CB 0.026 41.593 42.059 -0.820 0.000 1.123 155 L HN 0.473 nan 8.230 nan 0.000 0.484 156 K N 4.787 124.941 120.400 -0.409 0.000 2.352 156 K HA 0.791 5.198 4.320 0.145 0.000 0.240 156 K C -0.860 175.637 176.600 -0.171 0.000 1.017 156 K CA -0.886 55.272 56.287 -0.214 0.000 0.851 156 K CB 2.052 34.471 32.500 -0.136 0.000 1.261 156 K HN 0.775 nan 8.250 nan 0.000 0.451 157 M N -0.036 119.500 119.600 -0.106 0.000 2.664 157 M HA 0.628 5.195 4.480 0.145 0.000 0.279 157 M C -1.756 174.522 176.300 -0.036 0.000 1.275 157 M CA -0.982 54.276 55.300 -0.071 0.000 0.829 157 M CB 2.031 34.582 32.600 -0.081 0.000 1.727 157 M HN 0.422 nan 8.290 nan 0.000 0.459 158 L N 0.993 122.206 121.223 -0.017 0.000 2.549 158 L HA 0.504 4.931 4.340 0.145 0.000 0.259 158 L C -1.727 175.141 176.870 -0.004 0.000 0.934 158 L CA -0.216 54.624 54.840 0.000 0.000 0.865 158 L CB 2.623 44.695 42.059 0.022 0.000 1.352 158 L HN 1.076 nan 8.230 nan 0.000 0.410 159 E N 3.225 123.427 120.200 0.004 0.000 2.130 159 E HA 0.465 4.902 4.350 0.145 0.000 0.284 159 E C -1.038 175.566 176.600 0.008 0.000 1.018 159 E CA -0.574 55.824 56.400 -0.002 0.000 0.817 159 E CB 1.260 30.969 29.700 0.016 0.000 1.078 159 E HN 0.389 nan 8.360 nan 0.000 0.396 160 V N 2.823 122.729 119.914 -0.014 0.000 2.409 160 V HA 0.571 4.778 4.120 0.145 0.000 0.291 160 V C -2.560 173.522 176.094 -0.019 0.000 1.020 160 V CA -2.852 59.458 62.300 0.016 0.000 0.848 160 V CB 1.007 32.866 31.823 0.061 0.000 0.990 160 V HN 0.588 nan 8.190 nan 0.000 0.430 161 P HA 0.211 nan 4.420 nan 0.000 0.268 161 P C -0.869 176.450 177.300 0.033 0.000 1.205 161 P CA 0.227 63.355 63.100 0.046 0.000 0.771 161 P CB 0.130 31.870 31.700 0.067 0.000 0.858 162 Y N 0.846 121.164 120.300 0.030 0.000 2.411 162 Y HA 0.216 4.852 4.550 0.143 0.000 0.333 162 Y C 0.891 176.758 175.900 -0.056 0.000 1.186 162 Y CA 0.420 58.524 58.100 0.008 0.000 1.381 162 Y CB 0.476 38.906 38.460 -0.049 0.000 1.273 162 Y HN 0.069 nan 8.280 nan 0.000 0.546 163 V N 4.284 124.236 119.914 0.063 0.000 2.581 163 V HA 0.162 4.369 4.120 0.145 0.000 0.303 163 V C -0.366 175.692 176.094 -0.059 0.000 1.041 163 V CA -1.186 61.033 62.300 -0.135 0.000 0.907 163 V CB 1.816 33.325 31.823 -0.524 0.000 0.994 163 V HN 0.791 nan 8.190 nan 0.000 0.442 164 D N 4.319 124.675 120.400 -0.073 0.000 2.382 164 D HA 0.060 4.787 4.640 0.145 0.000 0.245 164 D C 1.015 177.300 176.300 -0.025 0.000 1.120 164 D CA -0.502 53.475 54.000 -0.038 0.000 0.890 164 D CB 1.420 42.200 40.800 -0.034 0.000 1.201 164 D HN 0.523 nan 8.370 nan 0.000 0.433 165 R N 2.547 123.047 120.500 0.001 0.000 2.133 165 R HA -0.288 4.139 4.340 0.145 0.000 0.245 165 R C 1.412 177.726 176.300 0.023 0.000 1.137 165 R CA 2.099 58.213 56.100 0.023 0.000 0.947 165 R CB -0.211 30.103 30.300 0.023 0.000 0.865 165 R HN 0.475 nan 8.270 nan 0.000 0.437 166 N N 0.119 118.828 118.700 0.014 0.000 2.018 166 N HA -0.158 4.669 4.740 0.145 0.000 0.196 166 N C 1.865 177.396 175.510 0.035 0.000 1.043 166 N CA 2.136 55.199 53.050 0.022 0.000 0.856 166 N CB -0.665 37.830 38.487 0.013 0.000 1.042 166 N HN 0.191 nan 8.380 nan 0.000 0.423 167 S N -0.014 115.701 115.700 0.026 0.000 2.370 167 S HA -0.169 4.388 4.470 0.145 0.000 0.226 167 S C 2.284 176.943 174.600 0.099 0.000 1.033 167 S CA 1.084 59.317 58.200 0.054 0.000 1.011 167 S CB -0.678 62.533 63.200 0.019 0.000 0.852 167 S HN 0.576 nan 8.310 nan 0.000 0.457 168 c N 2.049 120.672 118.600 0.037 0.000 2.413 168 c HA -0.087 4.570 4.570 0.145 0.000 0.278 168 c C 2.497 176.666 174.090 0.132 0.000 1.224 168 c CA 1.171 57.548 56.329 0.080 0.000 1.732 168 c CB -1.116 41.406 42.510 0.021 0.000 2.050 168 c HN 0.535 nan 8.230 nan 0.000 0.463 169 K N 0.064 120.520 120.400 0.094 0.000 2.097 169 K HA -0.123 4.285 4.320 0.145 0.000 0.206 169 K C 1.725 178.375 176.600 0.083 0.000 1.049 169 K CA 1.386 57.729 56.287 0.093 0.000 0.933 169 K CB -0.401 32.143 32.500 0.072 0.000 0.717 169 K HN 0.509 nan 8.250 nan 0.000 0.442 170 L N 0.634 121.903 121.223 0.077 0.000 2.376 170 L HA -0.067 4.360 4.340 0.145 0.000 0.219 170 L C 1.837 178.747 176.870 0.068 0.000 1.133 170 L CA 1.492 56.369 54.840 0.062 0.000 0.816 170 L CB -0.236 41.857 42.059 0.057 0.000 0.933 170 L HN 0.139 nan 8.230 nan 0.000 0.449 171 S N -2.880 112.885 115.700 0.108 0.000 2.492 171 S HA 0.127 4.684 4.470 0.145 0.000 0.218 171 S C 1.139 175.784 174.600 0.075 0.000 1.016 171 S CA 0.141 58.399 58.200 0.096 0.000 0.916 171 S CB -0.373 62.932 63.200 0.176 0.000 0.791 171 S HN 0.350 nan 8.310 nan 0.000 0.513 172 S N 0.873 116.636 115.700 0.105 0.000 2.565 172 S HA 0.487 5.044 4.470 0.145 0.000 0.274 172 S C 0.599 175.200 174.600 0.001 0.000 1.309 172 S CA -0.579 57.697 58.200 0.126 0.000 1.043 172 S CB 1.088 64.427 63.200 0.230 0.000 0.939 172 S HN 0.411 nan 8.310 nan 0.000 0.504 173 S N 2.818 118.432 115.700 -0.143 0.000 2.540 173 S HA 0.336 4.893 4.470 0.145 0.000 0.218 173 S C -0.707 173.414 174.600 -0.797 0.000 0.977 173 S CA -0.103 57.812 58.200 -0.476 0.000 0.918 173 S CB -0.103 62.709 63.200 -0.648 0.000 0.806 173 S HN 0.598 nan 8.310 nan 0.000 0.496 174 F N 0.364 120.354 119.950 0.066 0.000 2.577 174 F HA 0.521 5.137 4.527 0.149 0.000 0.318 174 F C -0.060 175.803 175.800 0.104 0.000 1.065 174 F CA -1.699 56.313 58.000 0.020 0.000 0.929 174 F CB 0.748 39.675 39.000 -0.123 0.000 1.237 174 F HN -0.110 nan 8.300 nan 0.000 0.468 175 I N 3.551 124.270 120.570 0.249 0.000 2.752 175 I HA 0.128 4.385 4.170 0.145 0.000 0.287 175 I C -0.685 175.593 176.117 0.269 0.000 1.188 175 I CA 0.034 61.452 61.300 0.196 0.000 1.427 175 I CB 0.198 38.279 38.000 0.134 0.000 1.365 175 I HN 0.250 nan 8.210 nan 0.000 0.585 176 I N 7.551 128.250 120.570 0.215 0.000 2.337 176 I HA 0.158 4.415 4.170 0.145 0.000 0.285 176 I C 0.660 176.866 176.117 0.148 0.000 1.041 176 I CA -0.331 61.095 61.300 0.210 0.000 1.199 176 I CB 0.220 38.314 38.000 0.158 0.000 1.370 176 I HN 0.597 nan 8.210 nan 0.000 0.470 177 T N 2.421 117.066 114.554 0.152 0.000 2.788 177 T HA 0.144 4.581 4.350 0.145 0.000 0.287 177 T C 0.981 175.723 174.700 0.069 0.000 1.007 177 T CA -0.396 61.762 62.100 0.097 0.000 1.005 177 T CB 1.403 70.322 68.868 0.085 0.000 1.012 177 T HN 0.443 nan 8.240 nan 0.000 0.530 178 Q N 0.464 120.281 119.800 0.029 0.000 2.437 178 Q HA -0.000 4.427 4.340 0.145 0.000 0.210 178 Q C 0.968 176.969 176.000 0.001 0.000 0.972 178 Q CA 0.647 56.456 55.803 0.012 0.000 0.903 178 Q CB -0.225 28.503 28.738 -0.018 0.000 0.967 178 Q HN 0.626 nan 8.270 nan 0.000 0.486 179 N N -0.145 118.543 118.700 -0.019 0.000 2.362 179 N HA 0.135 4.962 4.740 0.145 0.000 0.211 179 N C 0.082 175.674 175.510 0.136 0.000 1.170 179 N CA 0.302 53.363 53.050 0.019 0.000 0.828 179 N CB 0.390 38.812 38.487 -0.109 0.000 1.034 179 N HN 0.243 nan 8.380 nan 0.000 0.475 180 M N 0.057 119.736 119.600 0.133 0.000 2.618 180 M HA 0.492 5.059 4.480 0.145 0.000 0.281 180 M C -1.446 174.979 176.300 0.208 0.000 1.267 180 M CA -0.988 54.383 55.300 0.119 0.000 0.845 180 M CB 2.704 35.355 32.600 0.085 0.000 1.732 180 M HN -0.020 nan 8.290 nan 0.000 0.461 181 F N -1.324 118.634 119.950 0.013 0.000 2.693 181 F HA 0.775 5.386 4.527 0.140 0.000 0.309 181 F C -1.752 174.047 175.800 -0.000 0.000 1.129 181 F CA -1.196 56.808 58.000 0.007 0.000 0.948 181 F CB 0.673 39.685 39.000 0.021 0.000 1.315 181 F HN 0.532 nan 8.300 nan 0.000 0.447 182 c N 2.063 120.773 118.600 0.185 0.000 2.358 182 c HA 0.995 5.652 4.570 0.145 0.000 0.354 182 c C -0.049 174.135 174.090 0.156 0.000 1.183 182 c CA 0.378 56.728 56.329 0.035 0.000 2.150 182 c CB 0.826 43.284 42.510 -0.087 0.000 2.361 182 c HN 1.169 nan 8.230 nan 0.000 0.535 183 A N 1.690 124.577 122.820 0.113 0.000 2.547 183 A HA 0.790 5.198 4.320 0.145 0.000 0.298 183 A C -0.274 177.423 177.584 0.188 0.000 1.062 183 A CA 0.453 52.557 52.037 0.112 0.000 0.748 183 A CB 0.626 19.638 19.000 0.019 0.000 1.288 183 A HN 2.154 nan 8.150 nan 0.000 0.396 184 G N 0.396 109.286 108.800 0.150 0.000 2.295 184 G HA2 0.401 4.448 3.960 0.145 0.000 0.155 184 G HA3 0.401 4.448 3.960 0.145 0.000 0.155 184 G C 1.097 176.169 174.900 0.286 0.000 1.307 184 G CA 0.786 46.019 45.100 0.222 0.000 1.140 184 G HN 2.186 nan 8.290 nan 0.000 0.470 185 T N -0.427 114.104 114.554 -0.039 0.000 2.931 185 T HA -0.203 4.234 4.350 0.145 0.000 0.267 185 T C 1.075 175.770 174.700 -0.008 0.000 1.133 185 T CA 2.341 64.421 62.100 -0.033 0.000 1.115 185 T CB -0.444 68.415 68.868 -0.016 0.000 0.808 185 T HN 0.699 nan 8.240 nan 0.000 0.561 186 K N 1.431 121.839 120.400 0.014 0.000 2.447 186 K HA 0.010 4.417 4.320 0.145 0.000 0.281 186 K C 0.533 177.143 176.600 0.017 0.000 1.031 186 K CA -0.233 56.068 56.287 0.024 0.000 1.019 186 K CB 0.382 32.907 32.500 0.041 0.000 0.918 186 K HN 0.137 nan 8.250 nan 0.000 0.476 187 Q N 3.730 123.541 119.800 0.019 0.000 2.634 187 Q HA -0.024 4.403 4.340 0.145 0.000 0.222 187 Q C -0.868 175.146 176.000 0.023 0.000 1.004 187 Q CA 0.877 56.690 55.803 0.018 0.000 0.965 187 Q CB -0.364 28.394 28.738 0.033 0.000 1.586 187 Q HN 0.536 nan 8.270 nan 0.000 0.409 188 E N 0.321 120.535 120.200 0.023 0.000 2.331 188 E HA 0.512 4.949 4.350 0.145 0.000 0.275 188 E C -1.055 175.568 176.600 0.037 0.000 0.895 188 E CA -0.537 55.882 56.400 0.031 0.000 0.753 188 E CB 1.993 31.716 29.700 0.039 0.000 1.216 188 E HN 0.028 nan 8.360 nan 0.000 0.434 189 D N 0.017 120.439 120.400 0.037 0.000 2.871 189 D HA 0.398 5.125 4.640 0.145 0.000 0.330 189 D C -1.608 174.719 176.300 0.044 0.000 1.364 189 D CA -0.236 53.792 54.000 0.048 0.000 0.759 189 D CB 0.879 41.689 40.800 0.016 0.000 1.325 189 D HN 0.451 nan 8.370 nan 0.000 0.452 190 A N -0.444 122.403 122.820 0.044 0.000 2.274 190 A HA 0.838 5.245 4.320 0.145 0.000 0.297 190 A C -0.126 177.462 177.584 0.006 0.000 1.191 190 A CA 0.017 52.077 52.037 0.038 0.000 0.889 190 A CB 0.778 19.805 19.000 0.045 0.000 1.294 190 A HN 0.758 nan 8.150 nan 0.000 0.506 191 c N -2.532 116.079 118.600 0.019 0.000 3.249 191 c HA 0.410 5.067 4.570 0.145 0.000 0.350 191 c C -1.100 173.021 174.090 0.053 0.000 1.431 191 c CA -0.696 55.646 56.329 0.023 0.000 1.209 191 c CB 0.746 43.268 42.510 0.021 0.000 1.546 191 c HN 0.968 nan 8.230 nan 0.000 0.450 192 Q N 0.903 120.742 119.800 0.064 0.000 2.283 192 Q HA 0.362 4.789 4.340 0.145 0.000 0.301 192 Q C 1.092 177.153 176.000 0.102 0.000 1.063 192 Q CA 1.614 57.474 55.803 0.096 0.000 0.952 192 Q CB 0.223 29.017 28.738 0.094 0.000 1.166 192 Q HN 1.377 nan 8.270 nan 0.000 0.381 193 G N 2.706 111.575 108.800 0.115 0.000 2.284 193 G HA2 -0.216 3.831 3.960 0.145 0.000 0.216 193 G HA3 -0.216 3.831 3.960 0.145 0.000 0.216 193 G C 0.438 175.388 174.900 0.085 0.000 1.009 193 G CA 0.120 45.282 45.100 0.103 0.000 0.625 193 G HN 0.656 nan 8.290 nan 0.000 0.501 194 D N 1.218 121.669 120.400 0.085 0.000 2.333 194 D HA 0.200 4.927 4.640 0.145 0.000 0.208 194 D C 1.373 177.710 176.300 0.062 0.000 0.984 194 D CA 0.762 54.809 54.000 0.078 0.000 0.873 194 D CB 0.079 40.923 40.800 0.074 0.000 0.935 194 D HN 0.365 nan 8.370 nan 0.000 0.521 195 S N -0.405 115.339 115.700 0.073 0.000 2.561 195 S HA 0.267 4.824 4.470 0.145 0.000 0.294 195 S C 1.595 176.175 174.600 -0.034 0.000 1.294 195 S CA 0.842 59.094 58.200 0.086 0.000 1.055 195 S CB 0.874 64.225 63.200 0.252 0.000 0.819 195 S HN 0.482 nan 8.310 nan 0.000 0.503 196 G N 2.151 110.917 108.800 -0.057 0.000 2.284 196 G HA2 -0.216 3.831 3.960 0.145 0.000 0.247 196 G HA3 -0.216 3.831 3.960 0.145 0.000 0.247 196 G C 0.510 175.387 174.900 -0.039 0.000 1.012 196 G CA 0.102 45.122 45.100 -0.133 0.000 0.618 196 G HN 1.153 nan 8.290 nan 0.000 0.521 197 G N 0.872 109.683 108.800 0.018 0.000 2.683 197 G HA2 0.515 4.562 3.960 0.145 0.000 0.260 197 G HA3 0.515 4.562 3.960 0.145 0.000 0.260 197 G C -2.008 172.970 174.900 0.129 0.000 1.238 197 G CA -0.042 45.103 45.100 0.075 0.000 0.934 197 G HN 0.383 nan 8.290 nan 0.000 0.534 198 P HA 0.176 nan 4.420 nan 0.000 0.278 198 P C -0.789 176.611 177.300 0.165 0.000 1.238 198 P CA -0.130 63.066 63.100 0.160 0.000 0.794 198 P CB 1.010 32.822 31.700 0.186 0.000 0.955 199 H N 2.032 121.129 119.070 0.044 0.000 2.906 199 H HA 0.456 5.097 4.556 0.140 0.000 0.324 199 H C -1.725 173.597 175.328 -0.010 0.000 0.973 199 H CA -0.628 55.386 56.048 -0.056 0.000 1.321 199 H CB 1.118 30.750 29.762 -0.217 0.000 1.535 199 H HN 0.087 nan 8.280 nan 0.000 0.518 200 V N 4.523 124.251 119.914 -0.310 0.000 2.769 200 V HA 0.379 4.586 4.120 0.145 0.000 0.312 200 V C -0.227 175.811 176.094 -0.093 0.000 1.061 200 V CA -0.427 61.795 62.300 -0.130 0.000 0.931 200 V CB 2.323 34.076 31.823 -0.118 0.000 1.010 200 V HN 0.879 nan 8.190 nan 0.000 0.433 201 T N 4.666 119.270 114.554 0.084 0.000 2.848 201 T HA 0.467 4.904 4.350 0.145 0.000 0.285 201 T C -0.459 174.346 174.700 0.174 0.000 0.995 201 T CA -0.513 61.673 62.100 0.142 0.000 0.970 201 T CB 1.275 70.264 68.868 0.202 0.000 0.976 201 T HN 0.679 nan 8.240 nan 0.000 0.441 202 R N 2.597 123.145 120.500 0.079 0.000 2.349 202 R HA 0.612 5.039 4.340 0.145 0.000 0.299 202 R C -1.529 174.836 176.300 0.108 0.000 1.027 202 R CA -0.548 55.467 56.100 -0.141 0.000 0.958 202 R CB 0.522 30.558 30.300 -0.440 0.000 1.047 202 R HN 0.569 nan 8.270 nan 0.000 0.468 203 F N 4.476 124.454 119.950 0.046 0.000 2.579 203 F HA 0.289 4.902 4.527 0.144 0.000 0.325 203 F C -0.633 175.243 175.800 0.126 0.000 1.162 203 F CA -0.691 57.398 58.000 0.149 0.000 0.946 203 F CB 1.187 40.391 39.000 0.341 0.000 1.211 203 F HN 0.744 nan 8.300 nan 0.000 0.447 204 K N 4.824 124.890 120.400 -0.557 0.000 3.148 204 K HA -0.275 4.132 4.320 0.145 0.000 0.267 204 K C -0.140 176.353 176.600 -0.178 0.000 0.996 204 K CA 1.234 57.280 56.287 -0.403 0.000 0.737 204 K CB -1.057 31.186 32.500 -0.428 0.000 1.308 204 K HN 0.920 nan 8.250 nan 0.000 0.470 205 D N -1.214 119.068 120.400 -0.196 0.000 2.983 205 D HA -0.137 4.590 4.640 0.145 0.000 0.225 205 D C -0.846 175.324 176.300 -0.216 0.000 1.174 205 D CA 2.070 55.954 54.000 -0.193 0.000 0.831 205 D CB -0.342 40.409 40.800 -0.081 0.000 1.104 205 D HN 0.440 nan 8.370 nan 0.000 0.421 206 T N 0.199 114.593 114.554 -0.267 0.000 2.824 206 T HA 0.471 4.908 4.350 0.145 0.000 0.282 206 T C -0.464 173.878 174.700 -0.597 0.000 0.993 206 T CA -0.460 61.441 62.100 -0.331 0.000 0.967 206 T CB 0.899 69.601 68.868 -0.276 0.000 0.960 206 T HN -0.074 nan 8.240 nan 0.000 0.441 207 Y N 2.229 122.249 120.300 -0.466 0.000 2.367 207 Y HA 0.523 5.159 4.550 0.144 0.000 0.342 207 Y C -0.313 175.129 175.900 -0.763 0.000 0.979 207 Y CA -0.991 56.791 58.100 -0.530 0.000 1.161 207 Y CB 0.467 38.519 38.460 -0.681 0.000 1.155 207 Y HN 0.527 nan 8.280 nan 0.000 0.503 208 F N 1.943 121.850 119.950 -0.072 0.000 2.427 208 F HA 0.409 5.021 4.527 0.140 0.000 0.346 208 F C -0.129 175.637 175.800 -0.058 0.000 1.120 208 F CA -1.383 56.589 58.000 -0.047 0.000 1.033 208 F CB 1.021 40.066 39.000 0.075 0.000 1.126 208 F HN 0.084 nan 8.300 nan 0.000 0.462 209 V N 2.879 122.847 119.914 0.089 0.000 2.475 209 V HA -0.011 4.196 4.120 0.145 0.000 0.292 209 V C 0.805 177.006 176.094 0.178 0.000 1.003 209 V CA 1.103 63.452 62.300 0.081 0.000 1.120 209 V CB -0.076 31.797 31.823 0.084 0.000 0.937 209 V HN 1.054 nan 8.190 nan 0.000 0.476 210 T N 0.686 115.377 114.554 0.229 0.000 2.958 210 T HA 0.480 4.917 4.350 0.145 0.000 0.256 210 T C 0.614 175.535 174.700 0.367 0.000 0.983 210 T CA 0.397 62.665 62.100 0.280 0.000 0.924 210 T CB 0.866 69.941 68.868 0.345 0.000 1.136 210 T HN 1.027 nan 8.240 nan 0.000 0.506 211 G N 0.524 109.561 108.800 0.394 0.000 2.646 211 G HA2 0.634 4.681 3.960 0.145 0.000 0.291 211 G HA3 0.634 4.681 3.960 0.145 0.000 0.291 211 G C -2.044 173.018 174.900 0.270 0.000 1.445 211 G CA -0.960 44.350 45.100 0.349 0.000 0.814 211 G HN 0.304 nan 8.290 nan 0.000 0.495 212 I N 0.569 121.278 120.570 0.231 0.000 2.509 212 I HA 0.316 4.573 4.170 0.145 0.000 0.293 212 I C -0.001 176.257 176.117 0.235 0.000 1.020 212 I CA -1.187 60.227 61.300 0.189 0.000 1.088 212 I CB 2.372 40.415 38.000 0.072 0.000 1.267 212 I HN 0.164 nan 8.210 nan 0.000 0.430 213 V N 5.198 125.245 119.914 0.221 0.000 2.421 213 V HA 0.003 4.210 4.120 0.145 0.000 0.271 213 V C 0.895 176.975 176.094 -0.023 0.000 1.031 213 V CA 0.527 62.838 62.300 0.018 0.000 1.032 213 V CB 0.667 32.528 31.823 0.064 0.000 1.009 213 V HN 0.946 nan 8.190 nan 0.000 0.477 214 S N 5.415 121.027 115.700 -0.147 0.000 2.357 214 S HA 0.284 4.841 4.470 0.145 0.000 0.209 214 S C 0.237 175.023 174.600 0.310 0.000 1.023 214 S CA 0.404 58.683 58.200 0.133 0.000 0.933 214 S CB 0.318 63.551 63.200 0.055 0.000 0.897 214 S HN 0.891 nan 8.310 nan 0.000 0.529 215 W N -1.216 120.039 121.300 -0.075 0.000 2.799 215 W HA 0.565 5.307 4.660 0.137 0.000 0.416 215 W C -0.675 175.740 176.519 -0.173 0.000 1.108 215 W CA -0.525 56.753 57.345 -0.112 0.000 1.169 215 W CB 0.260 29.616 29.460 -0.172 0.000 1.471 215 W HN 0.492 nan 8.180 nan 0.000 0.586 216 G N 0.134 109.097 108.800 0.272 0.000 2.547 216 G HA2 0.400 4.447 3.960 0.145 0.000 0.291 216 G HA3 0.400 4.447 3.960 0.145 0.000 0.291 216 G C -2.044 173.025 174.900 0.281 0.000 1.471 216 G CA -0.961 44.206 45.100 0.111 0.000 0.798 216 G HN 0.398 nan 8.290 nan 0.000 0.504 217 E N 0.733 121.087 120.200 0.257 0.000 1.861 217 E HA 0.459 4.896 4.350 0.145 0.000 0.263 217 E C 0.844 177.495 176.600 0.085 0.000 1.137 217 E CA 0.761 57.289 56.400 0.214 0.000 0.944 217 E CB 0.602 30.460 29.700 0.263 0.000 1.092 217 E HN 1.411 nan 8.360 nan 0.000 0.420 221 A N 1.967 124.743 122.820 -0.073 0.000 2.979 221 A HA -0.233 4.174 4.320 0.145 0.000 0.260 221 A C 1.323 178.859 177.584 -0.079 0.000 1.282 221 A CA 1.953 53.950 52.037 -0.065 0.000 0.971 221 A CB -1.399 17.565 19.000 -0.061 0.000 1.124 221 A HN 0.916 nan 8.150 nan 0.000 0.826 222 R N -1.301 119.146 120.500 -0.087 0.000 0.604 222 R HA 0.265 4.692 4.340 0.145 0.000 0.044 222 R C 2.162 178.399 176.300 -0.105 0.000 0.427 222 R CA 1.139 57.191 56.100 -0.081 0.000 2.173 222 R CB -0.741 29.521 30.300 -0.064 0.000 0.474 222 R HN 1.452 nan 8.270 nan 0.000 0.809 223 G N 0.989 109.681 108.800 -0.180 0.000 2.601 223 G HA2 -0.364 3.683 3.960 0.145 0.000 0.248 223 G HA3 -0.364 3.683 3.960 0.145 0.000 0.248 223 G C -0.127 174.555 174.900 -0.363 0.000 1.010 223 G CA 1.839 46.816 45.100 -0.205 0.000 0.682 223 G HN 0.415 nan 8.290 nan 0.000 0.607 224 K N -0.704 119.460 120.400 -0.394 0.000 2.221 224 K HA 0.691 5.098 4.320 0.145 0.000 0.243 224 K C -0.788 175.444 176.600 -0.613 0.000 0.968 224 K CA -0.872 55.161 56.287 -0.422 0.000 0.846 224 K CB 1.626 34.043 32.500 -0.139 0.000 1.141 224 K HN 0.207 nan 8.250 nan 0.000 0.434 225 Y N -0.820 119.466 120.300 -0.024 0.000 2.753 225 Y HA 0.506 5.142 4.550 0.144 0.000 0.324 225 Y C 0.786 176.609 175.900 -0.127 0.000 1.147 225 Y CA -1.092 56.981 58.100 -0.045 0.000 1.173 225 Y CB 1.004 39.450 38.460 -0.023 0.000 1.361 225 Y HN 0.723 nan 8.280 nan 0.000 0.545 226 G N 0.753 109.575 108.800 0.036 0.000 2.389 226 G HA2 0.598 4.645 3.960 0.145 0.000 0.317 226 G HA3 0.598 4.645 3.960 0.145 0.000 0.317 226 G C -1.132 173.467 174.900 -0.501 0.000 1.137 226 G CA -0.591 44.352 45.100 -0.262 0.000 0.870 226 G HN 0.359 nan 8.290 nan 0.000 0.496 227 I N 0.989 121.018 120.570 -0.902 0.000 2.404 227 I HA 0.392 4.649 4.170 0.145 0.000 0.293 227 I C -0.999 174.441 176.117 -1.128 0.000 0.992 227 I CA -0.687 60.000 61.300 -1.023 0.000 1.149 227 I CB 1.395 38.437 38.000 -1.596 0.000 1.315 227 I HN 0.379 nan 8.210 nan 0.000 0.446 228 Y N 2.304 122.116 120.300 -0.813 0.000 2.598 228 Y HA 0.375 5.007 4.550 0.137 0.000 0.340 228 Y C 0.665 176.236 175.900 -0.548 0.000 1.038 228 Y CA -0.973 56.679 58.100 -0.747 0.000 1.100 228 Y CB 1.571 39.346 38.460 -1.142 0.000 1.281 228 Y HN 0.369 nan 8.280 nan 0.000 0.488 229 T N 2.605 117.121 114.554 -0.064 0.000 2.727 229 T HA 0.116 4.553 4.350 0.145 0.000 0.295 229 T C -0.008 174.862 174.700 0.283 0.000 0.915 229 T CA -0.748 61.398 62.100 0.078 0.000 1.066 229 T CB -0.067 68.809 68.868 0.014 0.000 0.891 229 T HN 0.269 nan 8.240 nan 0.000 0.516 230 K N 3.784 124.433 120.400 0.416 0.000 2.253 230 K HA 0.029 4.436 4.320 0.145 0.000 0.273 230 K C 1.051 177.901 176.600 0.416 0.000 1.118 230 K CA -0.115 56.468 56.287 0.493 0.000 1.100 230 K CB 0.169 32.863 32.500 0.323 0.000 0.932 230 K HN 0.395 nan 8.250 nan 0.000 0.433 231 V N 2.785 122.928 119.914 0.381 0.000 2.720 231 V HA -0.252 3.955 4.120 0.145 0.000 0.256 231 V C 2.282 178.545 176.094 0.282 0.000 1.082 231 V CA 2.271 64.793 62.300 0.370 0.000 1.101 231 V CB -0.663 31.328 31.823 0.281 0.000 0.693 231 V HN 0.838 nan 8.190 nan 0.000 0.479 232 T N -1.162 113.480 114.554 0.148 0.000 2.833 232 T HA -0.141 4.296 4.350 0.145 0.000 0.269 232 T C 1.869 176.562 174.700 -0.012 0.000 1.054 232 T CA 1.277 63.408 62.100 0.051 0.000 1.135 232 T CB -0.445 68.405 68.868 -0.030 0.000 0.869 232 T HN 0.490 nan 8.240 nan 0.000 0.466 233 A N 0.399 123.151 122.820 -0.113 0.000 2.172 233 A HA 0.308 4.715 4.320 0.145 0.000 0.216 233 A C 1.299 178.489 177.584 -0.657 0.000 1.154 233 A CA 0.447 52.218 52.037 -0.444 0.000 0.701 233 A CB -0.744 17.833 19.000 -0.705 0.000 0.789 233 A HN 0.594 nan 8.150 nan 0.000 0.465 234 F N -1.491 118.544 119.950 0.141 0.000 2.724 234 F HA 0.327 4.956 4.527 0.170 0.000 0.310 234 F C 1.237 177.219 175.800 0.304 0.000 1.107 234 F CA -0.400 57.754 58.000 0.258 0.000 1.218 234 F CB -0.072 39.062 39.000 0.223 0.000 1.042 234 F HN 0.012 nan 8.300 nan 0.000 0.540 235 L N 0.007 121.403 121.223 0.289 0.000 2.046 235 L HA -0.190 4.237 4.340 0.145 0.000 0.208 235 L C 2.780 179.766 176.870 0.193 0.000 1.077 235 L CA 1.243 56.215 54.840 0.221 0.000 0.747 235 L CB -0.386 41.753 42.059 0.134 0.000 0.896 235 L HN 0.014 nan 8.230 nan 0.000 0.432 236 K N -0.419 120.088 120.400 0.179 0.000 2.097 236 K HA -0.220 4.187 4.320 0.145 0.000 0.205 236 K C 1.968 178.672 176.600 0.173 0.000 1.050 236 K CA 1.327 57.695 56.287 0.136 0.000 0.938 236 K CB -0.389 32.180 32.500 0.115 0.000 0.718 236 K HN 0.364 nan 8.250 nan 0.000 0.442 237 W N 1.348 122.723 121.300 0.125 0.000 2.381 237 W HA -0.112 4.581 4.660 0.054 0.000 0.301 237 W C 1.751 178.326 176.519 0.094 0.000 1.205 237 W CA 1.415 58.843 57.345 0.137 0.000 1.285 237 W CB -0.279 29.357 29.460 0.293 0.000 1.133 237 W HN -0.046 nan 8.180 nan 0.000 0.521 238 I N 0.654 121.391 120.570 0.279 0.000 2.142 238 I HA -0.342 3.915 4.170 0.145 0.000 0.240 238 I C 2.217 178.230 176.117 -0.174 0.000 1.078 238 I CA 1.928 63.251 61.300 0.038 0.000 1.343 238 I CB -0.719 37.425 38.000 0.240 0.000 1.046 238 I HN -0.110 nan 8.210 nan 0.000 0.405 239 D N 0.489 120.841 120.400 -0.079 0.000 2.158 239 D HA -0.189 4.538 4.640 0.145 0.000 0.197 239 D C 2.295 178.475 176.300 -0.201 0.000 0.995 239 D CA 1.167 55.094 54.000 -0.122 0.000 0.846 239 D CB -0.208 40.561 40.800 -0.052 0.000 0.941 239 D HN 0.238 nan 8.370 nan 0.000 0.456 240 R N 0.321 120.687 120.500 -0.223 0.000 2.082 240 R HA -0.096 4.331 4.340 0.145 0.000 0.234 240 R C 2.491 178.578 176.300 -0.355 0.000 1.136 240 R CA 1.631 57.575 56.100 -0.260 0.000 0.935 240 R CB -0.196 29.932 30.300 -0.287 0.000 0.842 240 R HN 0.074 nan 8.270 nan 0.000 0.430 241 S N 0.852 116.216 115.700 -0.560 0.000 2.383 241 S HA -0.162 4.395 4.470 0.145 0.000 0.229 241 S C 1.843 176.185 174.600 -0.430 0.000 1.030 241 S CA 1.440 59.320 58.200 -0.534 0.000 1.002 241 S CB -0.151 62.559 63.200 -0.816 0.000 0.829 241 S HN 0.325 nan 8.310 nan 0.000 0.467 242 M N 0.601 119.868 119.600 -0.555 0.000 2.630 242 M HA 0.041 4.608 4.480 0.145 0.000 0.254 242 M C 0.433 176.368 176.300 -0.609 0.000 1.092 242 M CA 0.941 55.679 55.300 -0.938 0.000 1.087 242 M CB -0.379 31.817 32.600 -0.672 0.000 1.453 242 M HN 0.098 nan 8.290 nan 0.000 0.509 243 K N 1.572 121.783 120.400 -0.315 0.000 3.095 243 K HA 0.139 4.546 4.320 0.145 0.000 0.220 243 K C 0.212 176.757 176.600 -0.092 0.000 1.216 243 K CA -0.168 56.022 56.287 -0.162 0.000 1.167 243 K CB 0.183 32.608 32.500 -0.125 0.000 1.199 243 K HN 0.228 nan 8.250 nan 0.000 0.458 244 T N -2.204 112.333 114.554 -0.028 0.000 2.919 244 T HA 0.400 4.837 4.350 0.145 0.000 0.282 244 T C 0.419 175.136 174.700 0.029 0.000 1.020 244 T CA -1.214 60.899 62.100 0.021 0.000 0.994 244 T CB 1.154 70.055 68.868 0.054 0.000 1.180 244 T HN 0.419 nan 8.240 nan 0.000 0.566 245 R N 0.000 120.491 120.500 -0.014 0.000 2.786 245 R HA 0.000 4.427 4.340 0.145 0.000 0.208 245 R CA 0.000 56.064 56.100 -0.060 0.000 0.921 245 R CB 0.000 30.262 30.300 -0.063 0.000 0.687 245 R HN 0.000 nan 8.270 nan 0.000 0.535