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 3map_1_A DATA FIRST_RESID 3 DATA SEQUENCE KKISGGSVVE MQGDEMTRII WELIKEKLIF PYVELDLHSY DLGIENRDAT DATA SEQUENCE NDQVTKDAAE AIKKHNVGVK CATITPDEKR VEEFKLKQMW KSPNGTIRNI DATA SEQUENCE LGGTVFREAI ICKNIPRLVS GWVKPIIIGH HAXXXXXRAT DFVVPGPGKV DATA SEQUENCE EITYTPSDGT QKVTYLVHNF EEGGGVAMGM YNQDKSIEDF AHSSFQMALS DATA SEQUENCE KGWPLYLSTK NTILKKYDGR FKDIFQEIYD KQYKSQFEAQ KIWYEHRLID DATA SEQUENCE DMVAQAMKSE GGFIWACKNX XXXXXXXXVA QGYGSLGMMT SVLVCPDGKT DATA SEQUENCE VEAEAAHGTV TRHYRMYQKG QETSTNPIAS IFAWTRGLAH RAKLDNNKEL DATA SEQUENCE AFFANALEEV SIETIEAGFM TKDLAACIKG LPNVQRSDYL NTFEFMDKLG DATA SEQUENCE ENLKIKLAQA K VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 3 K HA 0.000 nan 4.320 nan 0.000 0.191 3 K C 0.000 176.592 176.600 -0.013 0.000 0.988 3 K CA 0.000 56.277 56.287 -0.017 0.000 0.838 3 K CB 0.000 32.488 32.500 -0.020 0.000 1.064 4 K N 2.203 122.582 120.400 -0.034 0.000 2.336 4 K HA 0.234 4.553 4.320 -0.000 0.000 0.262 4 K C 0.276 176.849 176.600 -0.045 0.000 0.992 4 K CA 0.282 56.542 56.287 -0.045 0.000 0.927 4 K CB 0.266 32.717 32.500 -0.083 0.000 0.956 4 K HN 0.365 nan 8.250 nan 0.000 0.495 5 I N -0.810 119.722 120.570 -0.062 0.000 2.331 5 I HA 0.135 4.305 4.170 -0.000 0.000 0.292 5 I C 0.242 176.324 176.117 -0.058 0.000 0.998 5 I CA -0.804 60.465 61.300 -0.051 0.000 1.267 5 I CB 1.463 39.441 38.000 -0.038 0.000 1.386 5 I HN 0.454 nan 8.210 nan 0.000 0.476 6 S N 3.753 119.432 115.700 -0.035 0.000 2.507 6 S HA 0.140 4.609 4.470 -0.000 0.000 0.299 6 S C 1.212 175.806 174.600 -0.010 0.000 1.214 6 S CA -0.158 58.026 58.200 -0.026 0.000 1.137 6 S CB 0.721 63.910 63.200 -0.018 0.000 1.009 6 S HN 0.945 nan 8.310 nan 0.000 0.512 7 G N 2.599 111.397 108.800 -0.003 0.000 2.572 7 G HA2 0.466 4.426 3.960 -0.000 0.000 0.216 7 G HA3 0.466 4.426 3.960 -0.000 0.000 0.216 7 G C 0.957 175.885 174.900 0.048 0.000 1.133 7 G CA 0.097 45.213 45.100 0.028 0.000 0.791 7 G HN 1.692 nan 8.290 nan 0.000 0.538 8 G N -0.584 108.238 108.800 0.038 0.000 2.548 8 G HA2 0.141 4.101 3.960 -0.000 0.000 0.208 8 G HA3 0.141 4.101 3.960 -0.000 0.000 0.208 8 G C 0.122 175.060 174.900 0.063 0.000 1.308 8 G CA 0.180 45.308 45.100 0.047 0.000 0.924 8 G HN 1.421 nan 8.290 nan 0.000 0.540 9 S N -1.066 114.680 115.700 0.077 0.000 2.513 9 S HA 0.688 5.157 4.470 -0.000 0.000 0.276 9 S C -0.279 174.390 174.600 0.115 0.000 1.254 9 S CA 0.033 58.293 58.200 0.100 0.000 1.053 9 S CB 1.735 64.964 63.200 0.048 0.000 0.958 9 S HN 1.772 nan 8.310 nan 0.000 0.491 10 V N 4.077 124.105 119.914 0.191 0.000 2.668 10 V HA 0.314 4.434 4.120 -0.000 0.000 0.304 10 V C -0.558 175.676 176.094 0.233 0.000 1.071 10 V CA -0.844 61.560 62.300 0.173 0.000 0.894 10 V CB 2.227 34.154 31.823 0.174 0.000 1.008 10 V HN 0.895 nan 8.190 nan 0.000 0.425 11 V N 4.719 124.736 119.914 0.171 0.000 2.405 11 V HA 0.274 4.394 4.120 -0.000 0.000 0.264 11 V C 0.388 176.582 176.094 0.167 0.000 1.048 11 V CA -0.056 62.385 62.300 0.234 0.000 0.966 11 V CB 0.981 32.890 31.823 0.145 0.000 1.015 11 V HN 0.856 nan 8.190 nan 0.000 0.477 12 E N 5.693 126.043 120.200 0.250 0.000 2.166 12 E HA 0.509 4.859 4.350 -0.000 0.000 0.275 12 E C -1.174 175.581 176.600 0.259 0.000 0.941 12 E CA -0.777 55.756 56.400 0.221 0.000 0.784 12 E CB 1.488 31.406 29.700 0.364 0.000 1.115 12 E HN 0.620 nan 8.360 nan 0.000 0.399 13 M N 3.762 123.440 119.600 0.130 0.000 2.072 13 M HA 0.223 4.703 4.480 -0.000 0.000 0.331 13 M C -0.431 175.741 176.300 -0.213 0.000 1.004 13 M CA -0.375 54.925 55.300 -0.001 0.000 0.952 13 M CB 1.826 34.363 32.600 -0.105 0.000 1.511 13 M HN 0.298 nan 8.290 nan 0.000 0.422 14 Q N 1.273 121.009 119.800 -0.107 0.000 2.352 14 Q HA 0.474 4.814 4.340 -0.000 0.000 0.260 14 Q C 0.523 176.323 176.000 -0.334 0.000 0.976 14 Q CA -0.122 55.529 55.803 -0.254 0.000 0.881 14 Q CB 1.203 29.939 28.738 -0.005 0.000 1.235 14 Q HN 0.894 nan 8.270 nan 0.000 0.419 15 G N 1.601 110.135 108.800 -0.444 0.000 3.135 15 G HA2 0.334 4.293 3.960 -0.000 0.000 0.159 15 G HA3 0.334 4.293 3.960 -0.000 0.000 0.159 15 G C -0.849 173.899 174.900 -0.253 0.000 1.244 15 G CA -0.397 44.495 45.100 -0.347 0.000 0.965 15 G HN 0.544 nan 8.290 nan 0.000 0.599 16 D N -0.554 119.701 120.400 -0.242 0.000 2.423 16 D HA 0.420 5.060 4.640 -0.000 0.000 0.235 16 D C 0.189 176.285 176.300 -0.339 0.000 1.011 16 D CA -0.205 53.645 54.000 -0.250 0.000 0.963 16 D CB 2.170 42.840 40.800 -0.217 0.000 1.349 16 D HN 0.600 nan 8.370 nan 0.000 0.508 17 E N -0.670 119.165 120.200 -0.607 0.000 3.333 17 E HA -0.351 3.999 4.350 -0.000 0.000 0.342 17 E C 1.029 177.145 176.600 -0.808 0.000 1.501 17 E CA 0.929 56.541 56.400 -1.314 0.000 1.770 17 E CB -0.776 28.555 29.700 -0.614 0.000 1.817 17 E HN 0.348 nan 8.360 nan 0.000 0.485 18 M N 1.068 120.476 119.600 -0.320 0.000 2.065 18 M HA -0.157 4.323 4.480 -0.000 0.000 0.259 18 M C 2.520 178.774 176.300 -0.076 0.000 1.071 18 M CA 3.154 58.424 55.300 -0.051 0.000 1.109 18 M CB -0.861 31.791 32.600 0.088 0.000 1.313 18 M HN 0.673 nan 8.290 nan 0.000 0.408 19 T N -1.771 112.759 114.554 -0.039 0.000 2.737 19 T HA -0.247 4.103 4.350 -0.000 0.000 0.269 19 T C 2.007 176.737 174.700 0.050 0.000 1.040 19 T CA 1.735 63.867 62.100 0.054 0.000 1.142 19 T CB -0.735 68.170 68.868 0.061 0.000 0.861 19 T HN 0.531 nan 8.240 nan 0.000 0.456 20 R N 0.521 120.974 120.500 -0.078 0.000 2.096 20 R HA -0.053 4.287 4.340 -0.000 0.000 0.235 20 R C 2.273 178.600 176.300 0.046 0.000 1.127 20 R CA 1.316 57.394 56.100 -0.037 0.000 0.968 20 R CB -0.324 29.897 30.300 -0.132 0.000 0.861 20 R HN 0.345 nan 8.270 nan 0.000 0.440 21 I N 0.929 121.463 120.570 -0.059 0.000 2.226 21 I HA -0.241 3.929 4.170 -0.000 0.000 0.245 21 I C 2.203 178.287 176.117 -0.055 0.000 1.100 21 I CA 1.140 62.382 61.300 -0.097 0.000 1.374 21 I CB -0.798 36.989 38.000 -0.355 0.000 1.057 21 I HN 0.181 nan 8.210 nan 0.000 0.413 22 I N -0.389 120.179 120.570 -0.003 0.000 2.315 22 I HA -0.266 3.904 4.170 -0.000 0.000 0.248 22 I C 2.486 178.678 176.117 0.125 0.000 1.117 22 I CA 1.093 62.413 61.300 0.033 0.000 1.404 22 I CB -0.641 37.425 38.000 0.110 0.000 1.071 22 I HN 0.320 nan 8.210 nan 0.000 0.419 23 W N 1.589 122.889 121.300 -0.001 0.000 2.318 23 W HA -0.272 4.387 4.660 -0.001 0.000 0.313 23 W C 2.282 178.776 176.519 -0.041 0.000 1.221 23 W CA 1.521 58.902 57.345 0.060 0.000 1.266 23 W CB 0.014 29.537 29.460 0.104 0.000 1.150 23 W HN 0.123 nan 8.180 nan 0.000 0.496 24 E N 0.301 120.581 120.200 0.134 0.000 2.153 24 E HA -0.179 4.171 4.350 -0.000 0.000 0.194 24 E C 2.191 178.714 176.600 -0.130 0.000 0.988 24 E CA 1.201 57.600 56.400 -0.002 0.000 0.811 24 E CB -0.856 28.894 29.700 0.083 0.000 0.746 24 E HN 0.444 nan 8.360 nan 0.000 0.466 25 L N 0.100 121.246 121.223 -0.128 0.000 2.044 25 L HA -0.096 4.243 4.340 -0.000 0.000 0.205 25 L C 2.532 179.249 176.870 -0.256 0.000 1.075 25 L CA 0.830 55.568 54.840 -0.169 0.000 0.747 25 L CB -0.446 41.495 42.059 -0.195 0.000 0.903 25 L HN 0.078 nan 8.230 nan 0.000 0.435 26 I N 0.101 120.479 120.570 -0.319 0.000 2.163 26 I HA -0.314 3.856 4.170 -0.000 0.000 0.243 26 I C 2.551 178.199 176.117 -0.783 0.000 1.085 26 I CA 1.552 62.558 61.300 -0.490 0.000 1.347 26 I CB -0.261 37.404 38.000 -0.560 0.000 1.044 26 I HN 0.211 nan 8.210 nan 0.000 0.408 27 K N 0.319 120.124 120.400 -0.992 0.000 2.057 27 K HA -0.206 4.114 4.320 -0.000 0.000 0.206 27 K C 2.142 178.111 176.600 -1.052 0.000 1.050 27 K CA 1.311 56.735 56.287 -1.439 0.000 0.935 27 K CB -0.165 31.430 32.500 -1.510 0.000 0.715 27 K HN 0.300 nan 8.250 nan 0.000 0.439 28 E N 1.291 121.177 120.200 -0.523 0.000 2.028 28 E HA -0.198 4.152 4.350 -0.000 0.000 0.191 28 E C 1.544 178.048 176.600 -0.159 0.000 0.988 28 E CA 1.364 57.647 56.400 -0.196 0.000 0.799 28 E CB 0.242 29.895 29.700 -0.079 0.000 0.755 28 E HN 0.201 nan 8.360 nan 0.000 0.447 29 K N -0.436 119.859 120.400 -0.176 0.000 2.202 29 K HA 0.100 4.420 4.320 -0.000 0.000 0.201 29 K C 2.164 178.752 176.600 -0.021 0.000 1.051 29 K CA 0.421 56.653 56.287 -0.092 0.000 0.977 29 K CB 0.376 32.831 32.500 -0.076 0.000 0.792 29 K HN 0.180 nan 8.250 nan 0.000 0.469 30 L N 0.107 121.270 121.223 -0.100 0.000 2.500 30 L HA 0.119 4.459 4.340 -0.000 0.000 0.219 30 L C 1.813 178.800 176.870 0.195 0.000 1.057 30 L CA 0.081 54.941 54.840 0.033 0.000 0.854 30 L CB 0.096 42.063 42.059 -0.153 0.000 1.078 30 L HN 0.044 nan 8.230 nan 0.000 0.480 31 I N -0.843 119.627 120.570 -0.166 0.000 2.900 31 I HA -0.020 4.150 4.170 -0.000 0.000 0.251 31 I C 2.403 178.465 176.117 -0.091 0.000 1.102 31 I CA 1.107 62.297 61.300 -0.184 0.000 1.457 31 I CB -1.038 36.483 38.000 -0.799 0.000 1.285 31 I HN 0.080 nan 8.210 nan 0.000 0.459 32 F N 2.019 121.806 119.950 -0.271 0.000 2.091 32 F HA -0.159 4.368 4.527 0.000 0.000 0.299 32 F C -0.242 175.385 175.800 -0.289 0.000 1.103 32 F CA 1.082 58.934 58.000 -0.247 0.000 1.228 32 F CB -1.817 37.053 39.000 -0.217 0.000 0.984 32 F HN 0.122 nan 8.300 nan 0.000 0.477 33 P HA -0.156 nan 4.420 nan 0.000 0.229 33 P C -0.127 176.692 177.300 -0.801 0.000 1.150 33 P CA 1.692 64.442 63.100 -0.583 0.000 0.765 33 P CB -0.243 30.922 31.700 -0.893 0.000 0.783 34 Y N -3.913 116.320 120.300 -0.111 0.000 2.435 34 Y HA 0.223 4.773 4.550 0.001 0.000 0.270 34 Y C 0.606 176.284 175.900 -0.370 0.000 1.093 34 Y CA -0.282 57.692 58.100 -0.210 0.000 1.226 34 Y CB 0.673 39.031 38.460 -0.170 0.000 1.289 34 Y HN -0.400 nan 8.280 nan 0.000 0.529 35 V N 1.920 121.679 119.914 -0.259 0.000 2.487 35 V HA 0.329 4.449 4.120 -0.000 0.000 0.298 35 V C -0.494 175.543 176.094 -0.095 0.000 1.028 35 V CA -1.086 61.063 62.300 -0.251 0.000 0.860 35 V CB 1.864 33.465 31.823 -0.371 0.000 0.991 35 V HN -0.002 nan 8.190 nan 0.000 0.427 36 E N 4.662 124.811 120.200 -0.085 0.000 2.227 36 E HA 0.579 4.929 4.350 -0.000 0.000 0.282 36 E C -0.997 175.585 176.600 -0.030 0.000 1.015 36 E CA -0.217 56.139 56.400 -0.073 0.000 0.823 36 E CB 2.015 31.666 29.700 -0.082 0.000 1.081 36 E HN 0.498 nan 8.360 nan 0.000 0.396 37 L N 2.484 123.700 121.223 -0.012 0.000 2.385 37 L HA 0.275 4.615 4.340 -0.000 0.000 0.273 37 L C -0.202 176.659 176.870 -0.014 0.000 0.990 37 L CA -0.950 53.914 54.840 0.039 0.000 0.821 37 L CB 1.872 44.027 42.059 0.159 0.000 1.279 37 L HN 0.215 nan 8.230 nan 0.000 0.412 38 D N 4.530 124.916 120.400 -0.023 0.000 2.482 38 D HA 0.097 4.737 4.640 -0.000 0.000 0.244 38 D C 0.038 176.248 176.300 -0.150 0.000 1.242 38 D CA 0.416 54.351 54.000 -0.108 0.000 1.097 38 D CB 0.506 41.260 40.800 -0.076 0.000 1.109 38 D HN 0.270 nan 8.370 nan 0.000 0.510 39 L N 2.606 123.752 121.223 -0.127 0.000 2.385 39 L HA 0.032 4.371 4.340 -0.000 0.000 0.281 39 L C 0.193 176.957 176.870 -0.176 0.000 1.106 39 L CA -0.356 54.469 54.840 -0.024 0.000 0.856 39 L CB 0.171 42.276 42.059 0.076 0.000 1.186 39 L HN 0.266 nan 8.230 nan 0.000 0.453 40 H N 1.876 120.964 119.070 0.030 0.000 2.745 40 H HA 0.106 4.662 4.556 -0.000 0.000 0.235 40 H C 0.369 175.753 175.328 0.093 0.000 1.815 40 H CA -0.112 55.966 56.048 0.050 0.000 1.321 40 H CB 0.356 30.251 29.762 0.221 0.000 1.716 40 H HN 0.387 nan 8.280 nan 0.000 0.546 41 S N 2.214 117.934 115.700 0.032 0.000 2.481 41 S HA 0.170 4.640 4.470 -0.000 0.000 0.276 41 S C -0.773 173.752 174.600 -0.126 0.000 1.247 41 S CA -0.448 57.809 58.200 0.095 0.000 1.053 41 S CB -0.029 63.245 63.200 0.124 0.000 0.925 41 S HN 0.399 nan 8.310 nan 0.000 0.491 42 Y N 2.657 123.007 120.300 0.084 0.000 2.341 42 Y HA 0.302 4.852 4.550 -0.000 0.000 0.338 42 Y C 0.134 176.034 175.900 0.000 0.000 0.965 42 Y CA -1.317 56.801 58.100 0.031 0.000 1.108 42 Y CB 1.236 39.701 38.460 0.009 0.000 1.180 42 Y HN 0.553 nan 8.280 nan 0.000 0.458 43 D N 4.183 124.635 120.400 0.088 0.000 2.453 43 D HA 0.127 4.767 4.640 -0.000 0.000 0.223 43 D C 0.192 176.475 176.300 -0.028 0.000 1.183 43 D CA 0.184 54.197 54.000 0.022 0.000 0.933 43 D CB 0.404 41.208 40.800 0.006 0.000 1.038 43 D HN 0.630 nan 8.370 nan 0.000 0.513 44 L N 2.830 124.013 121.223 -0.066 0.000 2.682 44 L HA 0.226 4.566 4.340 -0.000 0.000 0.240 44 L C 1.440 178.210 176.870 -0.166 0.000 1.178 44 L CA -0.440 54.325 54.840 -0.125 0.000 0.970 44 L CB -0.563 41.409 42.059 -0.146 0.000 1.179 44 L HN 0.337 nan 8.230 nan 0.000 0.435 45 G N 0.145 108.857 108.800 -0.147 0.000 2.391 45 G HA2 0.017 3.977 3.960 -0.000 0.000 0.234 45 G HA3 0.017 3.977 3.960 -0.000 0.000 0.234 45 G C 0.947 175.715 174.900 -0.221 0.000 1.284 45 G CA -0.346 44.652 45.100 -0.171 0.000 0.873 45 G HN 0.154 nan 8.290 nan 0.000 0.549 46 I N 1.281 121.667 120.570 -0.308 0.000 2.194 46 I HA -0.179 3.991 4.170 -0.000 0.000 0.246 46 I C 2.410 178.328 176.117 -0.332 0.000 1.093 46 I CA 1.881 62.943 61.300 -0.396 0.000 1.355 46 I CB -0.199 37.353 38.000 -0.746 0.000 1.046 46 I HN 0.684 nan 8.210 nan 0.000 0.413 47 E N 0.159 120.188 120.200 -0.285 0.000 2.051 47 E HA -0.254 4.096 4.350 -0.000 0.000 0.192 47 E C 2.073 178.613 176.600 -0.101 0.000 0.991 47 E CA 1.716 58.048 56.400 -0.113 0.000 0.799 47 E CB -0.633 29.059 29.700 -0.012 0.000 0.748 47 E HN 0.558 nan 8.360 nan 0.000 0.449 48 N N 0.390 119.019 118.700 -0.119 0.000 2.244 48 N HA -0.095 4.645 4.740 -0.000 0.000 0.183 48 N C 1.531 176.926 175.510 -0.193 0.000 1.016 48 N CA 0.899 53.881 53.050 -0.113 0.000 0.866 48 N CB 0.119 38.557 38.487 -0.082 0.000 0.980 48 N HN 0.011 nan 8.380 nan 0.000 0.430 49 R N -0.295 120.038 120.500 -0.279 0.000 2.096 49 R HA -0.097 4.242 4.340 -0.000 0.000 0.235 49 R C 1.382 177.246 176.300 -0.728 0.000 1.127 49 R CA 1.434 57.248 56.100 -0.477 0.000 0.968 49 R CB -0.257 29.745 30.300 -0.497 0.000 0.861 49 R HN 0.340 nan 8.270 nan 0.000 0.440 50 D N 0.233 120.368 120.400 -0.442 0.000 2.075 50 D HA -0.086 4.554 4.640 -0.000 0.000 0.196 50 D C 1.842 178.086 176.300 -0.094 0.000 0.985 50 D CA 1.656 55.566 54.000 -0.150 0.000 0.834 50 D CB -0.144 40.764 40.800 0.179 0.000 0.987 50 D HN 0.160 nan 8.370 nan 0.000 0.452 51 A N -0.464 122.322 122.820 -0.058 0.000 1.940 51 A HA -0.235 4.085 4.320 -0.000 0.000 0.221 51 A C 2.204 179.752 177.584 -0.060 0.000 1.190 51 A CA 3.013 55.034 52.037 -0.026 0.000 0.647 51 A CB -1.327 17.660 19.000 -0.022 0.000 0.821 51 A HN 0.478 nan 8.150 nan 0.000 0.457 52 T N -4.107 110.362 114.554 -0.142 0.000 3.163 52 T HA 0.163 4.512 4.350 -0.000 0.000 0.252 52 T C 0.392 174.962 174.700 -0.216 0.000 1.056 52 T CA 0.334 62.351 62.100 -0.139 0.000 0.947 52 T CB -0.523 68.271 68.868 -0.124 0.000 1.016 52 T HN 0.478 nan 8.240 nan 0.000 0.554 53 N N 2.225 120.727 118.700 -0.330 0.000 2.725 53 N HA -0.210 4.530 4.740 -0.000 0.000 0.251 53 N C 0.139 175.216 175.510 -0.721 0.000 1.031 53 N CA 1.216 53.981 53.050 -0.475 0.000 0.720 53 N CB -1.519 36.976 38.487 0.014 0.000 0.930 53 N HN 0.724 nan 8.380 nan 0.000 0.543 54 D N -1.213 118.583 120.400 -1.006 0.000 3.028 54 D HA -0.266 4.374 4.640 -0.000 0.000 0.211 54 D C 1.231 177.356 176.300 -0.292 0.000 1.136 54 D CA 1.982 55.594 54.000 -0.646 0.000 0.987 54 D CB -0.510 39.996 40.800 -0.489 0.000 1.128 54 D HN 0.559 nan 8.370 nan 0.000 0.406 55 Q N 0.179 119.844 119.800 -0.225 0.000 2.181 55 Q HA -0.088 4.252 4.340 -0.000 0.000 0.205 55 Q C 2.067 178.016 176.000 -0.086 0.000 0.980 55 Q CA 1.976 57.713 55.803 -0.110 0.000 0.862 55 Q CB -0.422 28.275 28.738 -0.068 0.000 0.905 55 Q HN 0.494 nan 8.270 nan 0.000 0.429 56 V N -0.411 119.443 119.914 -0.100 0.000 2.515 56 V HA -0.241 3.879 4.120 -0.000 0.000 0.250 56 V C 1.663 177.712 176.094 -0.075 0.000 1.058 56 V CA 2.413 64.699 62.300 -0.024 0.000 1.064 56 V CB -0.593 31.219 31.823 -0.017 0.000 0.675 56 V HN 0.560 nan 8.190 nan 0.000 0.461 57 T N 0.208 114.682 114.554 -0.135 0.000 2.708 57 T HA -0.207 4.143 4.350 -0.000 0.000 0.266 57 T C 1.823 176.431 174.700 -0.153 0.000 1.037 57 T CA 1.974 63.987 62.100 -0.146 0.000 1.146 57 T CB -0.265 68.519 68.868 -0.140 0.000 0.865 57 T HN 0.544 nan 8.240 nan 0.000 0.435 58 K N 0.946 121.272 120.400 -0.123 0.000 2.097 58 K HA -0.114 4.206 4.320 -0.000 0.000 0.206 58 K C 2.094 178.606 176.600 -0.147 0.000 1.049 58 K CA 1.481 57.702 56.287 -0.110 0.000 0.933 58 K CB -0.206 32.252 32.500 -0.070 0.000 0.717 58 K HN 0.246 nan 8.250 nan 0.000 0.442 59 D N 0.971 121.281 120.400 -0.150 0.000 2.084 59 D HA -0.134 4.505 4.640 -0.000 0.000 0.194 59 D C 1.921 177.885 176.300 -0.560 0.000 0.990 59 D CA 1.531 55.417 54.000 -0.191 0.000 0.826 59 D CB -0.359 40.454 40.800 0.022 0.000 0.971 59 D HN 0.200 nan 8.370 nan 0.000 0.453 60 A N 0.818 123.168 122.820 -0.784 0.000 1.978 60 A HA -0.099 4.221 4.320 -0.000 0.000 0.220 60 A C 2.231 179.528 177.584 -0.479 0.000 1.170 60 A CA 2.343 53.794 52.037 -0.976 0.000 0.636 60 A CB -0.732 17.960 19.000 -0.513 0.000 0.810 60 A HN 0.250 nan 8.150 nan 0.000 0.448 61 A N 0.684 123.318 122.820 -0.310 0.000 1.832 61 A HA -0.175 4.145 4.320 -0.000 0.000 0.214 61 A C 2.016 179.490 177.584 -0.184 0.000 1.200 61 A CA 1.782 53.700 52.037 -0.198 0.000 0.610 61 A CB -0.825 18.089 19.000 -0.143 0.000 0.842 61 A HN 0.767 nan 8.150 nan 0.000 0.444 62 E N 0.186 120.281 120.200 -0.174 0.000 2.171 62 E HA -0.123 4.227 4.350 -0.000 0.000 0.197 62 E C 1.856 178.358 176.600 -0.163 0.000 0.997 62 E CA 1.447 57.763 56.400 -0.139 0.000 0.810 62 E CB -0.376 29.263 29.700 -0.103 0.000 0.738 62 E HN 0.477 nan 8.360 nan 0.000 0.467 63 A N 1.537 124.228 122.820 -0.215 0.000 1.873 63 A HA -0.073 4.247 4.320 -0.000 0.000 0.215 63 A C 2.272 179.786 177.584 -0.118 0.000 1.186 63 A CA 1.387 53.336 52.037 -0.148 0.000 0.616 63 A CB -0.568 18.309 19.000 -0.205 0.000 0.823 63 A HN 0.328 nan 8.150 nan 0.000 0.442 64 I N -0.506 119.986 120.570 -0.130 0.000 2.226 64 I HA -0.266 3.904 4.170 -0.000 0.000 0.245 64 I C 2.490 178.556 176.117 -0.085 0.000 1.100 64 I CA 1.868 63.121 61.300 -0.078 0.000 1.374 64 I CB -0.302 37.644 38.000 -0.091 0.000 1.057 64 I HN 0.347 nan 8.210 nan 0.000 0.413 65 K N 1.669 122.004 120.400 -0.108 0.000 2.074 65 K HA -0.274 4.046 4.320 -0.000 0.000 0.209 65 K C 2.170 178.696 176.600 -0.124 0.000 1.048 65 K CA 1.868 58.097 56.287 -0.097 0.000 0.926 65 K CB -0.125 32.318 32.500 -0.096 0.000 0.713 65 K HN 0.153 nan 8.250 nan 0.000 0.444 66 K N -1.006 119.270 120.400 -0.208 0.000 2.031 66 K HA -0.120 4.199 4.320 -0.000 0.000 0.205 66 K C 1.452 177.830 176.600 -0.370 0.000 1.049 66 K CA 1.347 57.426 56.287 -0.345 0.000 0.939 66 K CB 0.004 32.170 32.500 -0.555 0.000 0.717 66 K HN 0.353 nan 8.250 nan 0.000 0.438 67 H N 0.266 119.269 119.070 -0.111 0.000 2.551 67 H HA 0.170 4.725 4.556 -0.000 0.000 0.271 67 H C 0.313 175.626 175.328 -0.026 0.000 0.984 67 H CA 0.352 56.339 56.048 -0.103 0.000 1.164 67 H CB 0.564 30.186 29.762 -0.232 0.000 1.437 67 H HN 0.385 nan 8.280 nan 0.000 0.550 68 N N -0.215 118.521 118.700 0.059 0.000 2.885 68 N HA -0.177 4.563 4.740 -0.000 0.000 0.215 68 N C -0.043 175.518 175.510 0.084 0.000 0.893 68 N CA 1.128 54.226 53.050 0.081 0.000 1.147 68 N CB -0.962 37.607 38.487 0.138 0.000 0.967 68 N HN 0.068 nan 8.380 nan 0.000 0.601 69 V N 0.873 120.847 119.914 0.101 0.000 2.376 69 V HA 0.712 4.831 4.120 -0.000 0.000 0.287 69 V C 0.487 176.598 176.094 0.028 0.000 1.015 69 V CA -0.318 62.028 62.300 0.077 0.000 0.834 69 V CB 1.517 33.428 31.823 0.145 0.000 1.001 69 V HN 0.315 nan 8.190 nan 0.000 0.428 70 G N 3.477 112.260 108.800 -0.029 0.000 2.574 70 G HA2 0.579 4.539 3.960 -0.000 0.000 0.306 70 G HA3 0.579 4.539 3.960 -0.000 0.000 0.306 70 G C -0.692 174.151 174.900 -0.094 0.000 1.334 70 G CA -0.552 44.518 45.100 -0.050 0.000 0.954 70 G HN 0.888 nan 8.290 nan 0.000 0.500 71 V N 0.786 120.609 119.914 -0.150 0.000 2.347 71 V HA 0.715 4.835 4.120 -0.000 0.000 0.280 71 V C -0.271 175.763 176.094 -0.100 0.000 1.021 71 V CA -1.103 61.059 62.300 -0.230 0.000 0.847 71 V CB 1.261 32.687 31.823 -0.662 0.000 0.990 71 V HN 0.574 nan 8.190 nan 0.000 0.444 72 K N 5.356 125.684 120.400 -0.119 0.000 2.244 72 K HA 0.485 4.804 4.320 -0.000 0.000 0.260 72 K C -0.578 175.618 176.600 -0.672 0.000 0.951 72 K CA -0.469 55.637 56.287 -0.301 0.000 0.826 72 K CB 1.590 33.953 32.500 -0.230 0.000 1.108 72 K HN 0.958 nan 8.250 nan 0.000 0.433 73 C N 3.371 121.895 119.300 -1.292 0.000 2.604 73 C HA 0.539 4.999 4.460 -0.000 0.000 0.396 73 C C 0.696 175.300 174.990 -0.643 0.000 1.282 73 C CA -0.422 57.707 59.018 -1.481 0.000 2.292 73 C CB -0.262 26.350 27.740 -1.881 0.000 2.633 73 C HN 0.884 nan 8.230 nan 0.000 0.620 74 A N 4.196 126.768 122.820 -0.413 0.000 2.540 74 A HA 0.484 4.804 4.320 -0.000 0.000 0.239 74 A C 0.534 177.974 177.584 -0.240 0.000 1.061 74 A CA 0.745 52.632 52.037 -0.251 0.000 0.758 74 A CB -0.109 18.816 19.000 -0.126 0.000 0.991 74 A HN 1.208 nan 8.150 nan 0.000 0.502 75 T N 0.685 115.124 114.554 -0.191 0.000 2.861 75 T HA 0.593 4.943 4.350 -0.000 0.000 0.287 75 T C -0.134 174.495 174.700 -0.118 0.000 1.003 75 T CA -0.566 61.429 62.100 -0.175 0.000 0.977 75 T CB 0.727 69.487 68.868 -0.179 0.000 0.996 75 T HN 0.443 nan 8.240 nan 0.000 0.448 76 I N 2.967 123.469 120.570 -0.113 0.000 2.742 76 I HA 0.025 4.195 4.170 -0.000 0.000 0.287 76 I C 0.601 176.695 176.117 -0.038 0.000 1.186 76 I CA 0.490 61.755 61.300 -0.058 0.000 1.417 76 I CB 0.321 38.281 38.000 -0.068 0.000 1.377 76 I HN 0.699 nan 8.210 nan 0.000 0.556 77 T N 8.279 122.830 114.554 -0.005 0.000 2.738 77 T HA 0.277 4.627 4.350 -0.000 0.000 0.298 77 T C -2.197 172.530 174.700 0.046 0.000 0.962 77 T CA -1.201 60.908 62.100 0.014 0.000 0.972 77 T CB 0.672 69.541 68.868 0.002 0.000 0.928 77 T HN 0.308 nan 8.240 nan 0.000 0.474 78 P HA 0.226 nan 4.420 nan 0.000 0.268 78 P C -0.588 176.744 177.300 0.054 0.000 1.204 78 P CA -0.182 62.974 63.100 0.092 0.000 0.768 78 P CB 0.566 32.338 31.700 0.120 0.000 0.842 79 D N 0.101 120.536 120.400 0.059 0.000 2.781 79 D HA 0.204 4.844 4.640 -0.000 0.000 0.295 79 D C 0.858 177.176 176.300 0.030 0.000 1.143 79 D CA -0.555 53.464 54.000 0.031 0.000 1.076 79 D CB 0.016 40.834 40.800 0.030 0.000 1.444 79 D HN 0.014 nan 8.370 nan 0.000 0.567 80 E N -0.052 120.157 120.200 0.015 0.000 2.086 80 E HA -0.205 4.144 4.350 -0.000 0.000 0.200 80 E C 1.647 178.262 176.600 0.025 0.000 1.012 80 E CA 1.853 58.260 56.400 0.011 0.000 0.812 80 E CB -0.075 29.628 29.700 0.004 0.000 0.743 80 E HN 0.429 nan 8.360 nan 0.000 0.453 81 K N -0.368 120.052 120.400 0.034 0.000 2.057 81 K HA -0.080 4.240 4.320 -0.000 0.000 0.206 81 K C 2.141 178.781 176.600 0.066 0.000 1.050 81 K CA 0.838 57.148 56.287 0.037 0.000 0.935 81 K CB -0.004 32.518 32.500 0.036 0.000 0.715 81 K HN -0.028 nan 8.250 nan 0.000 0.439 82 R N 0.670 121.242 120.500 0.121 0.000 2.073 82 R HA -0.091 4.249 4.340 -0.000 0.000 0.234 82 R C 2.350 178.812 176.300 0.269 0.000 1.134 82 R CA 0.967 57.220 56.100 0.256 0.000 0.952 82 R CB -1.218 29.239 30.300 0.261 0.000 0.850 82 R HN 0.061 nan 8.270 nan 0.000 0.433 83 V N 1.482 121.485 119.914 0.149 0.000 2.324 83 V HA -0.253 3.867 4.120 -0.000 0.000 0.250 83 V C 2.419 178.568 176.094 0.092 0.000 1.060 83 V CA 2.201 64.564 62.300 0.105 0.000 1.042 83 V CB -0.530 31.302 31.823 0.015 0.000 0.650 83 V HN 0.287 nan 8.190 nan 0.000 0.450 84 E N 0.670 120.902 120.200 0.054 0.000 2.072 84 E HA -0.226 4.124 4.350 -0.000 0.000 0.190 84 E C 2.224 178.818 176.600 -0.010 0.000 0.982 84 E CA 1.732 58.145 56.400 0.020 0.000 0.803 84 E CB -0.304 29.398 29.700 0.004 0.000 0.755 84 E HN 0.700 nan 8.360 nan 0.000 0.453 85 E N -1.195 118.975 120.200 -0.049 0.000 2.072 85 E HA -0.147 4.203 4.350 -0.000 0.000 0.191 85 E C 0.954 177.348 176.600 -0.342 0.000 0.985 85 E CA 1.040 57.292 56.400 -0.245 0.000 0.801 85 E CB -0.158 29.295 29.700 -0.411 0.000 0.750 85 E HN 0.393 nan 8.360 nan 0.000 0.452 86 F N 0.072 120.061 119.950 0.065 0.000 2.664 86 F HA 0.292 4.819 4.527 -0.001 0.000 0.303 86 F C 0.097 175.942 175.800 0.075 0.000 1.092 86 F CA -0.484 57.563 58.000 0.078 0.000 1.305 86 F CB 0.653 39.711 39.000 0.097 0.000 1.054 86 F HN -0.210 nan 8.300 nan 0.000 0.565 87 K N 1.343 121.844 120.400 0.168 0.000 3.071 87 K HA -0.192 4.127 4.320 -0.000 0.000 0.262 87 K C -0.380 176.312 176.600 0.153 0.000 0.977 87 K CA 0.272 56.632 56.287 0.122 0.000 0.721 87 K CB -1.943 30.614 32.500 0.095 0.000 1.293 87 K HN 0.346 nan 8.250 nan 0.000 0.475 88 L N 0.572 121.905 121.223 0.183 0.000 2.490 88 L HA -0.057 4.283 4.340 -0.000 0.000 0.274 88 L C 1.595 178.504 176.870 0.066 0.000 1.201 88 L CA 0.257 55.210 54.840 0.189 0.000 0.869 88 L CB 0.372 42.532 42.059 0.169 0.000 1.123 88 L HN 0.216 nan 8.230 nan 0.000 0.484 89 K N 2.104 122.577 120.400 0.122 0.000 2.574 89 K HA -0.061 4.259 4.320 -0.000 0.000 0.193 89 K C 0.245 176.696 176.600 -0.249 0.000 1.035 89 K CA 0.472 56.773 56.287 0.023 0.000 0.982 89 K CB 0.018 32.628 32.500 0.183 0.000 0.795 89 K HN 0.541 nan 8.250 nan 0.000 0.491 90 Q N -0.446 119.051 119.800 -0.505 0.000 2.959 90 Q HA 0.109 4.449 4.340 -0.000 0.000 0.288 90 Q C -1.787 173.684 176.000 -0.881 0.000 0.911 90 Q CA -0.479 54.842 55.803 -0.805 0.000 0.800 90 Q CB 0.869 28.833 28.738 -1.290 0.000 1.645 90 Q HN 0.114 nan 8.270 nan 0.000 0.454 91 M N 3.231 122.497 119.600 -0.556 0.000 2.725 91 M HA 0.313 4.792 4.480 -0.000 0.000 0.322 91 M C -1.471 174.660 176.300 -0.281 0.000 1.393 91 M CA -0.352 54.752 55.300 -0.326 0.000 1.452 91 M CB 0.102 32.609 32.600 -0.156 0.000 1.242 91 M HN 0.431 nan 8.290 nan 0.000 0.487 92 W N 4.494 125.786 121.300 -0.013 0.000 2.193 92 W HA 0.153 4.813 4.660 -0.000 0.000 0.338 92 W C 0.497 176.998 176.519 -0.030 0.000 1.310 92 W CA -0.479 56.851 57.345 -0.025 0.000 1.243 92 W CB 0.210 29.647 29.460 -0.038 0.000 1.165 92 W HN 0.421 nan 8.180 nan 0.000 0.566 93 K N 1.792 122.319 120.400 0.210 0.000 2.469 93 K HA 0.018 4.338 4.320 -0.000 0.000 0.274 93 K C 0.603 177.250 176.600 0.079 0.000 0.983 93 K CA -0.248 56.099 56.287 0.101 0.000 0.974 93 K CB 0.489 33.032 32.500 0.072 0.000 0.913 93 K HN 0.419 nan 8.250 nan 0.000 0.493 94 S N 3.207 118.926 115.700 0.031 0.000 2.596 94 S HA 0.001 4.470 4.470 -0.000 0.000 0.298 94 S C -1.314 173.273 174.600 -0.021 0.000 1.255 94 S CA -1.309 56.891 58.200 -0.001 0.000 1.083 94 S CB 0.342 63.530 63.200 -0.021 0.000 0.837 94 S HN 0.375 nan 8.310 nan 0.000 0.499 95 P HA -0.154 nan 4.420 nan 0.000 0.217 95 P C 1.036 178.288 177.300 -0.080 0.000 1.148 95 P CA 1.214 64.270 63.100 -0.073 0.000 0.828 95 P CB -0.064 31.572 31.700 -0.107 0.000 0.783 96 N N 0.168 118.819 118.700 -0.081 0.000 2.069 96 N HA -0.131 4.609 4.740 -0.000 0.000 0.191 96 N C 2.183 177.652 175.510 -0.068 0.000 1.031 96 N CA 1.838 54.839 53.050 -0.082 0.000 0.852 96 N CB -1.280 37.157 38.487 -0.083 0.000 1.018 96 N HN 0.206 nan 8.380 nan 0.000 0.423 97 G N 1.037 109.805 108.800 -0.055 0.000 2.491 97 G HA2 -0.277 3.683 3.960 -0.000 0.000 0.218 97 G HA3 -0.277 3.683 3.960 -0.000 0.000 0.218 97 G C 1.611 176.486 174.900 -0.042 0.000 1.180 97 G CA 1.794 46.867 45.100 -0.045 0.000 0.774 97 G HN 0.291 nan 8.290 nan 0.000 0.562 98 T N 1.537 116.069 114.554 -0.038 0.000 2.622 98 T HA -0.135 4.215 4.350 -0.000 0.000 0.266 98 T C 2.388 177.054 174.700 -0.057 0.000 1.047 98 T CA 1.372 63.448 62.100 -0.039 0.000 1.159 98 T CB -0.287 68.557 68.868 -0.041 0.000 0.863 98 T HN 0.256 nan 8.240 nan 0.000 0.422 99 I N 0.699 121.224 120.570 -0.074 0.000 2.127 99 I HA -0.222 3.948 4.170 -0.000 0.000 0.241 99 I C 2.896 178.970 176.117 -0.071 0.000 1.075 99 I CA 1.514 62.763 61.300 -0.086 0.000 1.334 99 I CB -0.403 37.536 38.000 -0.101 0.000 1.040 99 I HN 0.135 nan 8.210 nan 0.000 0.405 100 R N 1.219 121.680 120.500 -0.066 0.000 2.096 100 R HA -0.180 4.160 4.340 -0.000 0.000 0.235 100 R C 1.963 178.233 176.300 -0.050 0.000 1.127 100 R CA 2.041 58.106 56.100 -0.059 0.000 0.968 100 R CB -0.284 29.976 30.300 -0.066 0.000 0.861 100 R HN 0.488 nan 8.270 nan 0.000 0.440 101 N N -0.141 118.532 118.700 -0.046 0.000 2.188 101 N HA -0.121 4.619 4.740 -0.000 0.000 0.184 101 N C 1.564 177.056 175.510 -0.031 0.000 1.018 101 N CA 0.859 53.889 53.050 -0.034 0.000 0.858 101 N CB 0.046 38.518 38.487 -0.025 0.000 0.989 101 N HN 0.144 nan 8.380 nan 0.000 0.426 102 I N 1.122 121.668 120.570 -0.040 0.000 2.233 102 I HA -0.146 4.024 4.170 -0.000 0.000 0.243 102 I C 1.936 178.029 176.117 -0.041 0.000 1.093 102 I CA 1.270 62.545 61.300 -0.043 0.000 1.380 102 I CB -0.886 37.078 38.000 -0.059 0.000 1.067 102 I HN 0.201 nan 8.210 nan 0.000 0.413 103 L N -0.280 120.915 121.223 -0.046 0.000 2.418 103 L HA 0.174 4.514 4.340 -0.000 0.000 0.218 103 L C 1.535 178.392 176.870 -0.022 0.000 1.125 103 L CA 0.452 55.268 54.840 -0.040 0.000 0.835 103 L CB -0.700 41.330 42.059 -0.048 0.000 0.953 103 L HN 0.421 nan 8.230 nan 0.000 0.454 104 G N 0.359 109.147 108.800 -0.021 0.000 2.574 104 G HA2 -0.043 3.917 3.960 -0.000 0.000 0.282 104 G HA3 -0.043 3.917 3.960 -0.000 0.000 0.282 104 G C 0.435 175.335 174.900 -0.000 0.000 1.257 104 G CA -0.106 44.989 45.100 -0.009 0.000 0.956 104 G HN 0.935 nan 8.290 nan 0.000 0.560 105 G N -3.618 105.200 108.800 0.031 0.000 2.746 105 G HA2 0.397 4.357 3.960 -0.000 0.000 0.685 105 G HA3 0.397 4.357 3.960 -0.000 0.000 0.685 105 G C -0.258 174.673 174.900 0.051 0.000 1.350 105 G CA 0.481 45.620 45.100 0.065 0.000 0.837 105 G HN 2.008 nan 8.290 nan 0.000 0.564 106 T N 0.656 115.274 114.554 0.107 0.000 2.779 106 T HA 0.553 4.903 4.350 -0.000 0.000 0.280 106 T C 0.653 175.284 174.700 -0.116 0.000 0.987 106 T CA -0.338 61.760 62.100 -0.003 0.000 0.966 106 T CB 1.694 70.633 68.868 0.117 0.000 0.933 106 T HN 0.898 nan 8.240 nan 0.000 0.442 107 V N 4.167 123.961 119.914 -0.199 0.000 2.614 107 V HA 0.325 4.445 4.120 -0.000 0.000 0.291 107 V C -0.534 175.360 176.094 -0.334 0.000 1.049 107 V CA -0.064 62.149 62.300 -0.144 0.000 1.038 107 V CB 0.055 31.819 31.823 -0.099 0.000 0.980 107 V HN 0.753 nan 8.190 nan 0.000 0.481 108 F N 4.169 124.137 119.950 0.030 0.000 2.500 108 F HA 0.521 5.047 4.527 -0.001 0.000 0.349 108 F C 0.590 176.391 175.800 0.003 0.000 1.127 108 F CA -0.638 57.377 58.000 0.025 0.000 0.998 108 F CB 1.244 40.266 39.000 0.036 0.000 1.237 108 F HN 0.314 nan 8.300 nan 0.000 0.439 109 R N 2.455 123.020 120.500 0.109 0.000 2.202 109 R HA 0.268 4.608 4.340 -0.000 0.000 0.334 109 R C -0.343 175.988 176.300 0.050 0.000 1.036 109 R CA -0.454 55.681 56.100 0.059 0.000 0.878 109 R CB 1.380 31.692 30.300 0.020 0.000 1.067 109 R HN 0.607 nan 8.270 nan 0.000 0.457 110 E N 2.568 122.795 120.200 0.046 0.000 2.129 110 E HA 0.297 4.647 4.350 -0.000 0.000 0.268 110 E C -0.971 175.613 176.600 -0.027 0.000 0.900 110 E CA -0.698 55.714 56.400 0.020 0.000 0.755 110 E CB 1.393 31.131 29.700 0.063 0.000 1.117 110 E HN 0.684 nan 8.360 nan 0.000 0.410 111 A N 5.774 128.561 122.820 -0.055 0.000 2.475 111 A HA 0.225 4.545 4.320 -0.000 0.000 0.293 111 A C 0.334 177.873 177.584 -0.075 0.000 1.252 111 A CA -0.437 51.564 52.037 -0.060 0.000 0.920 111 A CB -0.884 18.090 19.000 -0.043 0.000 1.125 111 A HN 0.690 nan 8.150 nan 0.000 0.528 112 I N 1.122 121.607 120.570 -0.141 0.000 2.598 112 I HA 0.400 4.570 4.170 -0.000 0.000 0.284 112 I C -0.287 175.762 176.117 -0.114 0.000 1.140 112 I CA 0.381 61.562 61.300 -0.198 0.000 1.420 112 I CB 0.129 37.771 38.000 -0.597 0.000 1.387 112 I HN 0.443 nan 8.210 nan 0.000 0.553 113 I N 6.611 127.161 120.570 -0.033 0.000 2.378 113 I HA 0.337 4.507 4.170 -0.000 0.000 0.291 113 I C -0.716 175.423 176.117 0.037 0.000 0.992 113 I CA -0.463 60.846 61.300 0.016 0.000 1.154 113 I CB 1.335 39.366 38.000 0.050 0.000 1.315 113 I HN 0.690 nan 8.210 nan 0.000 0.448 114 C N 5.881 125.204 119.300 0.038 0.000 2.295 114 C HA 0.241 4.701 4.460 -0.000 0.000 0.331 114 C C 1.738 176.760 174.990 0.053 0.000 1.280 114 C CA -0.812 58.239 59.018 0.055 0.000 1.746 114 C CB 0.931 28.706 27.740 0.059 0.000 2.328 114 C HN 0.855 nan 8.230 nan 0.000 0.521 115 K N 2.301 122.735 120.400 0.056 0.000 2.059 115 K HA -0.230 4.090 4.320 -0.000 0.000 0.212 115 K C 1.387 178.009 176.600 0.037 0.000 1.050 115 K CA 2.377 58.693 56.287 0.049 0.000 0.927 115 K CB -0.226 32.302 32.500 0.047 0.000 0.714 115 K HN 0.881 nan 8.250 nan 0.000 0.447 116 N N 0.400 119.121 118.700 0.035 0.000 2.567 116 N HA -0.041 4.699 4.740 -0.000 0.000 0.195 116 N C -0.422 175.101 175.510 0.022 0.000 1.242 116 N CA 0.162 53.226 53.050 0.024 0.000 0.884 116 N CB 0.213 38.712 38.487 0.020 0.000 1.007 116 N HN -0.021 nan 8.380 nan 0.000 0.450 117 I N 1.222 121.809 120.570 0.027 0.000 2.390 117 I HA 0.346 4.516 4.170 -0.000 0.000 0.283 117 I C -2.387 173.746 176.117 0.027 0.000 1.016 117 I CA -2.842 58.471 61.300 0.023 0.000 1.151 117 I CB 1.281 39.294 38.000 0.023 0.000 1.293 117 I HN -0.116 nan 8.210 nan 0.000 0.458 118 P HA 0.105 nan 4.420 nan 0.000 0.260 118 P C -0.264 177.053 177.300 0.029 0.000 1.185 118 P CA 0.089 63.197 63.100 0.013 0.000 0.763 118 P CB 0.484 32.185 31.700 0.002 0.000 0.776 119 R N 2.081 122.603 120.500 0.037 0.000 2.608 119 R HA 0.375 4.715 4.340 -0.000 0.000 0.255 119 R C 1.522 177.830 176.300 0.013 0.000 1.086 119 R CA -0.806 55.345 56.100 0.084 0.000 1.125 119 R CB -0.340 30.070 30.300 0.183 0.000 1.193 119 R HN 0.351 nan 8.270 nan 0.000 0.553 120 L N -0.013 121.244 121.223 0.058 0.000 2.043 120 L HA -0.028 4.311 4.340 -0.000 0.000 0.212 120 L C -0.229 176.466 176.870 -0.291 0.000 1.075 120 L CA 1.355 56.166 54.840 -0.048 0.000 0.752 120 L CB 0.344 42.463 42.059 0.100 0.000 0.891 120 L HN 0.182 nan 8.230 nan 0.000 0.432 121 V N -0.175 119.366 119.914 -0.622 0.000 2.376 121 V HA 0.162 4.282 4.120 -0.000 0.000 0.287 121 V C 0.965 176.779 176.094 -0.468 0.000 1.015 121 V CA -0.309 61.535 62.300 -0.760 0.000 0.834 121 V CB 1.422 32.342 31.823 -1.505 0.000 1.001 121 V HN 0.128 nan 8.190 nan 0.000 0.428 122 S N 3.508 119.061 115.700 -0.245 0.000 2.584 122 S HA -0.074 4.396 4.470 -0.000 0.000 0.240 122 S C 1.911 176.455 174.600 -0.093 0.000 0.975 122 S CA 1.104 59.235 58.200 -0.114 0.000 0.949 122 S CB 0.048 63.202 63.200 -0.076 0.000 0.761 122 S HN 0.998 nan 8.310 nan 0.000 0.536 123 G N -0.397 108.292 108.800 -0.185 0.000 2.777 123 G HA2 -0.029 3.931 3.960 -0.000 0.000 0.211 123 G HA3 -0.029 3.931 3.960 -0.000 0.000 0.211 123 G C -0.090 174.843 174.900 0.056 0.000 1.149 123 G CA -0.360 44.685 45.100 -0.093 0.000 0.785 123 G HN 0.426 nan 8.290 nan 0.000 0.536 124 W N 1.945 123.247 121.300 0.002 0.000 2.072 124 W HA 0.438 5.100 4.660 0.003 0.000 0.413 124 W C 0.516 177.017 176.519 -0.029 0.000 0.865 124 W CA -1.318 56.017 57.345 -0.017 0.000 1.579 124 W CB 0.008 29.458 29.460 -0.017 0.000 1.720 124 W HN -0.128 nan 8.180 nan 0.000 0.301 125 V N 1.789 121.805 119.914 0.169 0.000 2.951 125 V HA -0.075 4.045 4.120 -0.000 0.000 0.255 125 V C 1.232 177.353 176.094 0.044 0.000 1.088 125 V CA 1.173 63.529 62.300 0.094 0.000 1.109 125 V CB -0.378 31.487 31.823 0.070 0.000 0.724 125 V HN 0.044 nan 8.190 nan 0.000 0.471 126 K N 2.286 122.670 120.400 -0.026 0.000 2.213 126 K HA 0.384 4.704 4.320 -0.000 0.000 0.270 126 K C -2.688 173.712 176.600 -0.334 0.000 1.002 126 K CA -2.078 54.081 56.287 -0.214 0.000 0.868 126 K CB 1.456 33.712 32.500 -0.406 0.000 1.093 126 K HN 0.101 nan 8.250 nan 0.000 0.454 127 P HA 0.185 nan 4.420 nan 0.000 0.272 127 P C -0.458 176.520 177.300 -0.536 0.000 1.240 127 P CA -0.409 62.533 63.100 -0.265 0.000 0.791 127 P CB 0.500 32.202 31.700 0.004 0.000 0.978 128 I N 1.919 122.157 120.570 -0.553 0.000 2.355 128 I HA 0.209 4.378 4.170 -0.000 0.000 0.288 128 I C 0.324 176.253 176.117 -0.314 0.000 0.999 128 I CA -0.449 60.406 61.300 -0.741 0.000 1.163 128 I CB 0.607 38.017 38.000 -0.984 0.000 1.316 128 I HN 0.110 nan 8.210 nan 0.000 0.454 129 I N 7.353 127.842 120.570 -0.135 0.000 2.308 129 I HA 0.231 4.400 4.170 -0.000 0.000 0.293 129 I C -0.064 176.145 176.117 0.155 0.000 1.078 129 I CA -0.265 61.084 61.300 0.081 0.000 1.292 129 I CB -0.079 38.023 38.000 0.170 0.000 1.423 129 I HN 0.353 nan 8.210 nan 0.000 0.493 130 I N 5.537 126.142 120.570 0.058 0.000 2.304 130 I HA 0.383 4.553 4.170 -0.000 0.000 0.291 130 I C 0.942 177.008 176.117 -0.085 0.000 1.018 130 I CA 0.132 61.386 61.300 -0.077 0.000 1.260 130 I CB 1.461 39.219 38.000 -0.402 0.000 1.390 130 I HN 0.604 nan 8.210 nan 0.000 0.475 131 G N 5.402 114.165 108.800 -0.061 0.000 2.547 131 G HA2 0.320 4.280 3.960 -0.000 0.000 0.327 131 G HA3 0.320 4.280 3.960 -0.000 0.000 0.327 131 G C -0.228 174.481 174.900 -0.317 0.000 1.118 131 G CA -0.382 44.383 45.100 -0.558 0.000 1.022 131 G HN 0.479 nan 8.290 nan 0.000 0.464 132 H N 0.903 119.818 119.070 -0.258 0.000 2.603 132 H HA 0.115 4.671 4.556 -0.000 0.000 0.370 132 H C 0.798 175.888 175.328 -0.396 0.000 1.225 132 H CA 0.058 55.962 56.048 -0.239 0.000 1.410 132 H CB 1.817 31.444 29.762 -0.226 0.000 1.495 132 H HN 0.674 nan 8.280 nan 0.000 0.602 133 H N 1.350 120.124 119.070 -0.493 0.000 2.390 133 H HA 0.275 4.830 4.556 -0.000 0.000 0.314 133 H C -0.032 175.058 175.328 -0.398 0.000 1.053 133 H CA 1.257 56.804 56.048 -0.835 0.000 1.353 133 H CB -0.011 29.335 29.762 -0.694 0.000 1.464 133 H HN 0.672 nan 8.280 nan 0.000 0.571 141 A N 0.728 123.593 122.820 0.076 0.000 2.312 141 A HA 0.789 5.109 4.320 -0.000 0.000 0.328 141 A C 0.078 177.733 177.584 0.119 0.000 1.158 141 A CA -0.306 51.790 52.037 0.098 0.000 0.821 141 A CB 1.315 20.340 19.000 0.042 0.000 1.170 141 A HN 1.038 nan 8.150 nan 0.000 0.490 142 T N 3.085 117.734 114.554 0.157 0.000 3.262 142 T HA 0.317 4.667 4.350 -0.000 0.000 0.374 142 T C -0.542 174.309 174.700 0.252 0.000 1.504 142 T CA -0.503 61.706 62.100 0.183 0.000 1.158 142 T CB -0.564 68.414 68.868 0.183 0.000 1.157 142 T HN 0.764 nan 8.240 nan 0.000 0.644 143 D N 2.360 122.870 120.400 0.183 0.000 2.253 143 D HA 0.598 5.238 4.640 -0.000 0.000 0.249 143 D C -0.001 176.445 176.300 0.243 0.000 1.049 143 D CA -0.659 53.417 54.000 0.127 0.000 0.929 143 D CB 1.137 41.952 40.800 0.024 0.000 1.176 143 D HN 0.412 nan 8.370 nan 0.000 0.437 144 F N -1.889 118.065 119.950 0.008 0.000 3.052 144 F HA 0.422 4.949 4.527 -0.000 0.000 0.323 144 F C 1.002 176.784 175.800 -0.029 0.000 1.178 144 F CA -0.903 57.092 58.000 -0.007 0.000 0.892 144 F CB -0.126 38.872 39.000 -0.003 0.000 1.416 144 F HN 0.153 nan 8.300 nan 0.000 0.488 145 V N -0.286 119.771 119.914 0.238 0.000 2.271 145 V HA -0.123 3.997 4.120 -0.000 0.000 0.237 145 V C 0.974 177.014 176.094 -0.090 0.000 1.007 145 V CA 1.096 63.441 62.300 0.074 0.000 1.007 145 V CB -1.762 30.133 31.823 0.118 0.000 0.656 145 V HN 1.633 nan 8.190 nan 0.000 0.482 146 V N -0.738 119.149 119.914 -0.045 0.000 6.358 146 V HA -0.122 3.998 4.120 -0.000 0.000 0.310 146 V C -1.150 174.801 176.094 -0.238 0.000 0.525 146 V CA 0.510 62.647 62.300 -0.271 0.000 0.682 146 V CB -2.185 29.231 31.823 -0.677 0.000 0.430 146 V HN 0.689 nan 8.190 nan 0.000 0.720 147 P HA 0.161 nan 4.420 nan 0.000 0.222 147 P C 0.974 178.229 177.300 -0.075 0.000 1.153 147 P CA 1.972 65.027 63.100 -0.076 0.000 0.798 147 P CB 0.340 32.019 31.700 -0.035 0.000 0.796 148 G N -1.525 107.221 108.800 -0.090 0.000 2.721 148 G HA2 0.473 4.433 3.960 -0.000 0.000 0.296 148 G HA3 0.473 4.433 3.960 -0.000 0.000 0.296 148 G C -3.178 171.700 174.900 -0.037 0.000 1.383 148 G CA -1.323 43.750 45.100 -0.045 0.000 0.788 148 G HN -0.309 nan 8.290 nan 0.000 0.500 149 P HA 0.419 nan 4.420 nan 0.000 0.269 149 P C 0.359 177.701 177.300 0.070 0.000 1.205 149 P CA 1.028 64.183 63.100 0.093 0.000 0.780 149 P CB 0.928 32.672 31.700 0.073 0.000 0.858 150 G N 0.113 108.984 108.800 0.118 0.000 2.333 150 G HA2 0.086 4.046 3.960 -0.000 0.000 0.330 150 G HA3 0.086 4.046 3.960 -0.000 0.000 0.330 150 G C -1.664 173.341 174.900 0.174 0.000 1.465 150 G CA -0.938 44.222 45.100 0.101 0.000 0.996 150 G HN 0.428 nan 8.290 nan 0.000 0.655 151 K N 0.011 120.490 120.400 0.133 0.000 2.234 151 K HA 0.549 4.869 4.320 -0.000 0.000 0.282 151 K C -0.168 176.563 176.600 0.218 0.000 1.039 151 K CA -0.594 55.785 56.287 0.153 0.000 0.928 151 K CB 2.119 34.671 32.500 0.087 0.000 1.039 151 K HN 0.282 nan 8.250 nan 0.000 0.470 152 V N 4.072 124.176 119.914 0.317 0.000 2.350 152 V HA 0.162 4.282 4.120 -0.000 0.000 0.276 152 V C -0.413 175.839 176.094 0.264 0.000 1.028 152 V CA -0.567 61.944 62.300 0.352 0.000 0.860 152 V CB 0.951 33.080 31.823 0.511 0.000 0.990 152 V HN 0.747 nan 8.190 nan 0.000 0.453 153 E N 4.526 124.857 120.200 0.218 0.000 2.210 153 E HA 0.535 4.884 4.350 -0.000 0.000 0.266 153 E C -0.756 175.966 176.600 0.203 0.000 0.883 153 E CA -0.656 55.858 56.400 0.190 0.000 0.761 153 E CB 3.133 32.916 29.700 0.137 0.000 1.156 153 E HN 0.626 nan 8.360 nan 0.000 0.412 154 I N 2.261 122.972 120.570 0.235 0.000 2.342 154 I HA 0.238 4.408 4.170 -0.000 0.000 0.291 154 I C -0.924 175.359 176.117 0.277 0.000 1.010 154 I CA 0.062 61.502 61.300 0.233 0.000 1.308 154 I CB 0.831 38.958 38.000 0.212 0.000 1.400 154 I HN 0.434 nan 8.210 nan 0.000 0.488 155 T N 7.169 121.856 114.554 0.223 0.000 2.812 155 T HA 0.260 4.610 4.350 -0.000 0.000 0.282 155 T C -1.196 173.651 174.700 0.246 0.000 0.990 155 T CA -0.163 62.065 62.100 0.215 0.000 0.960 155 T CB 0.773 69.709 68.868 0.113 0.000 0.948 155 T HN 0.451 nan 8.240 nan 0.000 0.438 156 Y N 2.737 123.136 120.300 0.164 0.000 2.369 156 Y HA 0.457 5.007 4.550 0.000 0.000 0.337 156 Y C -0.267 175.683 175.900 0.085 0.000 0.961 156 Y CA -0.566 57.610 58.100 0.127 0.000 1.186 156 Y CB 0.797 39.359 38.460 0.171 0.000 1.139 156 Y HN 0.494 nan 8.280 nan 0.000 0.494 157 T N 9.317 123.578 114.554 -0.489 0.000 2.781 157 T HA 0.287 4.637 4.350 -0.000 0.000 0.305 157 T C -2.566 171.686 174.700 -0.747 0.000 1.001 157 T CA -1.371 60.425 62.100 -0.507 0.000 0.950 157 T CB 0.635 69.372 68.868 -0.218 0.000 0.955 157 T HN 0.501 nan 8.240 nan 0.000 0.471 158 P HA 0.062 nan 4.420 nan 0.000 0.266 158 P C 0.886 178.074 177.300 -0.186 0.000 1.195 158 P CA -0.130 62.696 63.100 -0.457 0.000 0.768 158 P CB 0.533 32.129 31.700 -0.174 0.000 0.838 159 S N 0.692 116.353 115.700 -0.064 0.000 2.481 159 S HA -0.146 4.323 4.470 -0.000 0.000 0.231 159 S C 1.040 175.628 174.600 -0.020 0.000 0.996 159 S CA 0.954 59.136 58.200 -0.031 0.000 0.942 159 S CB -0.786 62.419 63.200 0.008 0.000 0.768 159 S HN 0.555 nan 8.310 nan 0.000 0.520 160 D N 0.860 121.254 120.400 -0.009 0.000 2.324 160 D HA 0.240 4.880 4.640 -0.000 0.000 0.235 160 D C 1.331 177.622 176.300 -0.016 0.000 1.095 160 D CA 0.376 54.375 54.000 -0.002 0.000 0.871 160 D CB -0.969 39.842 40.800 0.018 0.000 0.906 160 D HN 0.466 nan 8.370 nan 0.000 0.522 161 G N 0.405 109.183 108.800 -0.038 0.000 2.187 161 G HA2 -0.330 3.630 3.960 -0.000 0.000 0.261 161 G HA3 -0.330 3.630 3.960 -0.000 0.000 0.261 161 G C 0.603 175.481 174.900 -0.036 0.000 1.000 161 G CA 1.036 46.111 45.100 -0.041 0.000 0.718 161 G HN 0.797 nan 8.290 nan 0.000 0.519 162 T N -2.831 111.704 114.554 -0.032 0.000 2.732 162 T HA 0.524 4.874 4.350 -0.000 0.000 0.287 162 T C 0.511 175.191 174.700 -0.034 0.000 0.993 162 T CA 0.318 62.407 62.100 -0.018 0.000 0.966 162 T CB 0.986 69.859 68.868 0.009 0.000 1.047 162 T HN 0.510 nan 8.240 nan 0.000 0.527 163 Q N 1.102 120.893 119.800 -0.015 0.000 2.436 163 Q HA 0.008 4.348 4.340 -0.000 0.000 0.326 163 Q C 0.060 176.036 176.000 -0.039 0.000 1.079 163 Q CA 0.580 56.372 55.803 -0.019 0.000 1.049 163 Q CB 0.105 28.842 28.738 -0.002 0.000 1.047 163 Q HN 0.693 nan 8.270 nan 0.000 0.386 164 K N 2.764 123.128 120.400 -0.059 0.000 2.368 164 K HA 0.234 4.553 4.320 -0.000 0.000 0.282 164 K C -1.169 175.414 176.600 -0.028 0.000 1.035 164 K CA -0.483 55.755 56.287 -0.081 0.000 0.973 164 K CB 0.586 33.041 32.500 -0.074 0.000 0.957 164 K HN 0.448 nan 8.250 nan 0.000 0.474 165 V N 3.969 123.897 119.914 0.024 0.000 2.427 165 V HA 0.235 4.355 4.120 -0.000 0.000 0.286 165 V C -0.251 175.865 176.094 0.037 0.000 1.034 165 V CA -0.660 61.664 62.300 0.040 0.000 0.893 165 V CB 1.567 33.511 31.823 0.201 0.000 0.982 165 V HN 0.868 nan 8.190 nan 0.000 0.452 166 T N 4.929 119.425 114.554 -0.096 0.000 2.786 166 T HA 0.591 4.940 4.350 -0.000 0.000 0.283 166 T C -1.071 173.535 174.700 -0.156 0.000 0.992 166 T CA -0.183 61.901 62.100 -0.026 0.000 0.954 166 T CB 0.562 69.426 68.868 -0.007 0.000 0.934 166 T HN 0.442 nan 8.240 nan 0.000 0.440 167 Y N 2.477 122.834 120.300 0.095 0.000 2.334 167 Y HA 0.386 4.937 4.550 0.000 0.000 0.336 167 Y C 0.316 176.270 175.900 0.090 0.000 0.960 167 Y CA -1.280 56.873 58.100 0.089 0.000 1.164 167 Y CB 1.033 39.553 38.460 0.100 0.000 1.155 167 Y HN 0.378 nan 8.280 nan 0.000 0.478 168 L N 5.966 127.302 121.223 0.188 0.000 2.597 168 L HA 0.020 4.360 4.340 -0.000 0.000 0.271 168 L C 1.088 178.064 176.870 0.178 0.000 1.157 168 L CA 0.444 55.374 54.840 0.150 0.000 0.928 168 L CB 0.625 42.736 42.059 0.087 0.000 1.216 168 L HN 0.820 nan 8.230 nan 0.000 0.481 169 V N 4.794 124.823 119.914 0.192 0.000 2.788 169 V HA 0.060 4.179 4.120 -0.000 0.000 0.251 169 V C 0.244 176.447 176.094 0.182 0.000 1.068 169 V CA 1.040 63.446 62.300 0.177 0.000 1.090 169 V CB -0.378 31.558 31.823 0.189 0.000 0.710 169 V HN 1.001 nan 8.190 nan 0.000 0.467 170 H N -0.232 118.855 119.070 0.028 0.000 3.016 170 H HA 0.274 4.830 4.556 0.000 0.000 0.289 170 H C -1.138 174.145 175.328 -0.075 0.000 1.224 170 H CA -0.242 55.728 56.048 -0.130 0.000 1.485 170 H CB 0.432 29.951 29.762 -0.405 0.000 1.999 170 H HN 0.308 nan 8.280 nan 0.000 0.511 171 N N 4.806 123.065 118.700 -0.735 0.000 2.678 171 N HA 0.221 4.961 4.740 -0.000 0.000 0.231 171 N C -0.863 174.224 175.510 -0.705 0.000 1.038 171 N CA -0.497 52.278 53.050 -0.459 0.000 0.932 171 N CB 0.315 38.666 38.487 -0.226 0.000 1.176 171 N HN 0.173 nan 8.380 nan 0.000 0.511 172 F N 2.115 121.828 119.950 -0.395 0.000 2.519 172 F HA 0.078 4.604 4.527 -0.000 0.000 0.375 172 F C 1.559 177.311 175.800 -0.080 0.000 1.084 172 F CA 0.069 57.983 58.000 -0.143 0.000 1.147 172 F CB 0.695 39.713 39.000 0.031 0.000 1.088 172 F HN 0.525 nan 8.300 nan 0.000 0.555 173 E N 0.567 120.808 120.200 0.069 0.000 2.206 173 E HA -0.018 4.332 4.350 -0.000 0.000 0.195 173 E C 0.540 177.189 176.600 0.082 0.000 0.935 173 E CA 0.175 56.608 56.400 0.055 0.000 0.875 173 E CB 0.289 29.996 29.700 0.011 0.000 0.841 173 E HN 0.373 nan 8.360 nan 0.000 0.477 174 E N 1.182 121.443 120.200 0.102 0.000 2.197 174 E HA 0.264 4.614 4.350 -0.000 0.000 0.281 174 E C 0.328 177.007 176.600 0.132 0.000 0.995 174 E CA 0.112 56.569 56.400 0.094 0.000 0.808 174 E CB 1.112 30.857 29.700 0.075 0.000 1.093 174 E HN 0.268 nan 8.360 nan 0.000 0.394 175 G N 3.134 111.990 108.800 0.093 0.000 2.649 175 G HA2 -0.270 3.690 3.960 -0.000 0.000 0.281 175 G HA3 -0.270 3.690 3.960 -0.000 0.000 0.281 175 G C 0.468 175.432 174.900 0.107 0.000 1.325 175 G CA -0.088 45.061 45.100 0.083 0.000 0.916 175 G HN 0.754 nan 8.290 nan 0.000 0.562 176 G N -2.206 106.626 108.800 0.052 0.000 3.075 176 G HA2 0.957 4.916 3.960 -0.000 0.000 0.156 176 G HA3 0.957 4.916 3.960 -0.000 0.000 0.156 176 G C 0.673 175.579 174.900 0.010 0.000 1.403 176 G CA 0.911 45.977 45.100 -0.056 0.000 1.033 176 G HN 2.427 nan 8.290 nan 0.000 0.589 177 G N -2.470 106.244 108.800 -0.143 0.000 2.441 177 G HA2 0.491 4.451 3.960 -0.000 0.000 0.222 177 G HA3 0.491 4.451 3.960 -0.000 0.000 0.222 177 G C -1.684 173.122 174.900 -0.157 0.000 1.254 177 G CA 0.530 45.629 45.100 -0.002 0.000 0.959 177 G HN 1.737 nan 8.290 nan 0.000 0.474 178 V N -0.267 119.598 119.914 -0.082 0.000 3.012 178 V HA 0.920 5.040 4.120 -0.000 0.000 0.307 178 V C -0.497 175.483 176.094 -0.189 0.000 1.166 178 V CA 0.692 62.866 62.300 -0.211 0.000 0.974 178 V CB 1.446 33.185 31.823 -0.141 0.000 1.040 178 V HN 2.553 nan 8.190 nan 0.000 0.428 179 A N 6.602 129.106 122.820 -0.527 0.000 2.485 179 A HA 1.090 5.410 4.320 -0.000 0.000 0.292 179 A C -0.743 176.560 177.584 -0.467 0.000 1.147 179 A CA -0.365 51.411 52.037 -0.434 0.000 0.750 179 A CB 2.177 20.921 19.000 -0.428 0.000 1.331 179 A HN 1.934 nan 8.150 nan 0.000 0.419 180 M N -0.292 119.231 119.600 -0.128 0.000 2.490 180 M HA 0.674 5.154 4.480 -0.000 0.000 0.286 180 M C -0.473 175.910 176.300 0.139 0.000 1.185 180 M CA -0.401 54.925 55.300 0.043 0.000 0.912 180 M CB 1.701 34.303 32.600 0.004 0.000 1.744 180 M HN 1.036 nan 8.290 nan 0.000 0.494 181 G N 2.860 111.786 108.800 0.209 0.000 2.379 181 G HA2 0.770 4.730 3.960 -0.000 0.000 0.327 181 G HA3 0.770 4.730 3.960 -0.000 0.000 0.327 181 G C -1.264 173.744 174.900 0.180 0.000 1.145 181 G CA -0.750 44.466 45.100 0.194 0.000 0.905 181 G HN 0.739 nan 8.290 nan 0.000 0.466 182 M N 1.072 120.772 119.600 0.167 0.000 2.644 182 M HA 0.570 5.050 4.480 -0.000 0.000 0.304 182 M C -0.964 175.564 176.300 0.379 0.000 1.215 182 M CA -0.932 54.484 55.300 0.195 0.000 0.871 182 M CB 2.805 35.418 32.600 0.022 0.000 1.740 182 M HN 0.757 nan 8.290 nan 0.000 0.464 183 Y N -0.740 119.726 120.300 0.275 0.000 2.655 183 Y HA 0.725 5.275 4.550 0.000 0.000 0.336 183 Y C -1.692 174.368 175.900 0.266 0.000 1.154 183 Y CA -1.116 57.150 58.100 0.275 0.000 1.055 183 Y CB 1.708 40.262 38.460 0.156 0.000 1.295 183 Y HN 0.637 nan 8.280 nan 0.000 0.465 184 N N 1.672 120.440 118.700 0.113 0.000 2.600 184 N HA 0.127 4.867 4.740 -0.000 0.000 0.272 184 N C -1.973 173.601 175.510 0.106 0.000 1.095 184 N CA -0.564 52.486 53.050 0.001 0.000 0.993 184 N CB 2.557 41.089 38.487 0.075 0.000 1.603 184 N HN 0.859 nan 8.380 nan 0.000 0.526 185 Q N 1.207 121.111 119.800 0.172 0.000 2.352 185 Q HA 0.120 4.460 4.340 -0.000 0.000 0.260 185 Q C 0.438 176.444 176.000 0.010 0.000 0.976 185 Q CA -0.349 55.527 55.803 0.121 0.000 0.881 185 Q CB 1.329 30.159 28.738 0.154 0.000 1.235 185 Q HN 0.438 nan 8.270 nan 0.000 0.419 186 D N 2.295 122.681 120.400 -0.023 0.000 2.126 186 D HA -0.232 4.408 4.640 -0.000 0.000 0.190 186 D C 1.609 177.891 176.300 -0.030 0.000 1.001 186 D CA 1.649 55.612 54.000 -0.062 0.000 0.841 186 D CB 0.080 40.858 40.800 -0.036 0.000 0.949 186 D HN 0.453 nan 8.370 nan 0.000 0.446 187 K N 0.942 121.352 120.400 0.017 0.000 2.052 187 K HA -0.169 4.151 4.320 -0.000 0.000 0.215 187 K C 2.090 178.727 176.600 0.063 0.000 1.053 187 K CA 1.952 58.265 56.287 0.044 0.000 0.934 187 K CB -0.556 31.976 32.500 0.052 0.000 0.717 187 K HN -0.059 nan 8.250 nan 0.000 0.450 188 S N 0.160 115.905 115.700 0.076 0.000 2.368 188 S HA -0.047 4.423 4.470 -0.000 0.000 0.225 188 S C 1.889 176.607 174.600 0.196 0.000 1.030 188 S CA 1.446 59.731 58.200 0.143 0.000 0.999 188 S CB -0.357 62.930 63.200 0.146 0.000 0.844 188 S HN 0.326 nan 8.310 nan 0.000 0.459 189 I N 1.469 122.024 120.570 -0.025 0.000 2.286 189 I HA -0.212 3.958 4.170 -0.000 0.000 0.248 189 I C 2.434 178.466 176.117 -0.141 0.000 1.115 189 I CA 1.294 62.439 61.300 -0.258 0.000 1.392 189 I CB -0.538 37.082 38.000 -0.633 0.000 1.065 189 I HN 0.357 nan 8.210 nan 0.000 0.418 190 E N 1.013 121.165 120.200 -0.080 0.000 2.031 190 E HA -0.223 4.127 4.350 -0.000 0.000 0.193 190 E C 1.796 178.442 176.600 0.076 0.000 0.994 190 E CA 1.479 57.853 56.400 -0.044 0.000 0.800 190 E CB -0.105 29.643 29.700 0.079 0.000 0.752 190 E HN 0.418 nan 8.360 nan 0.000 0.447 191 D N 0.556 121.054 120.400 0.163 0.000 2.126 191 D HA -0.216 4.424 4.640 -0.000 0.000 0.190 191 D C 1.646 178.081 176.300 0.226 0.000 1.001 191 D CA 0.986 55.111 54.000 0.208 0.000 0.841 191 D CB -0.577 40.327 40.800 0.173 0.000 0.949 191 D HN 0.144 nan 8.370 nan 0.000 0.446 192 F N 1.139 121.117 119.950 0.047 0.000 2.091 192 F HA -0.293 4.233 4.527 -0.001 0.000 0.299 192 F C 2.262 177.918 175.800 -0.241 0.000 1.103 192 F CA 1.416 59.460 58.000 0.074 0.000 1.228 192 F CB 0.105 39.240 39.000 0.226 0.000 0.984 192 F HN -0.033 nan 8.300 nan 0.000 0.477 193 A N 0.254 122.564 122.820 -0.849 0.000 1.851 193 A HA -0.255 4.065 4.320 -0.000 0.000 0.216 193 A C 2.040 179.098 177.584 -0.876 0.000 1.195 193 A CA 1.913 52.928 52.037 -1.702 0.000 0.622 193 A CB -1.440 16.741 19.000 -1.365 0.000 0.831 193 A HN 0.568 nan 8.150 nan 0.000 0.444 194 H N 0.111 119.058 119.070 -0.206 0.000 2.293 194 H HA -0.083 4.473 4.556 -0.000 0.000 0.300 194 H C 2.639 177.957 175.328 -0.015 0.000 1.082 194 H CA 1.784 57.847 56.048 0.026 0.000 1.308 194 H CB -0.554 29.301 29.762 0.154 0.000 1.375 194 H HN 0.496 nan 8.280 nan 0.000 0.495 195 S N 0.454 116.265 115.700 0.184 0.000 2.387 195 S HA -0.146 4.324 4.470 -0.000 0.000 0.230 195 S C 2.475 177.212 174.600 0.228 0.000 1.035 195 S CA 1.354 59.710 58.200 0.260 0.000 1.014 195 S CB -0.152 63.286 63.200 0.397 0.000 0.836 195 S HN 0.331 nan 8.310 nan 0.000 0.466 196 S N 1.047 116.804 115.700 0.095 0.000 2.345 196 S HA 0.071 4.541 4.470 -0.000 0.000 0.219 196 S C 1.583 176.073 174.600 -0.183 0.000 1.031 196 S CA 0.987 59.210 58.200 0.038 0.000 0.984 196 S CB -0.508 62.578 63.200 -0.189 0.000 0.874 196 S HN 0.542 nan 8.310 nan 0.000 0.451 197 F N 1.729 121.556 119.950 -0.205 0.000 2.126 197 F HA -0.199 4.327 4.527 -0.000 0.000 0.299 197 F C 2.861 178.571 175.800 -0.149 0.000 1.096 197 F CA 1.053 58.909 58.000 -0.240 0.000 1.255 197 F CB -0.510 37.840 39.000 -1.084 0.000 0.997 197 F HN 0.139 nan 8.300 nan 0.000 0.479 198 Q N 0.061 119.863 119.800 0.003 0.000 2.014 198 Q HA -0.273 4.067 4.340 -0.000 0.000 0.207 198 Q C 2.200 178.169 176.000 -0.051 0.000 0.993 198 Q CA 2.102 57.947 55.803 0.069 0.000 0.850 198 Q CB -0.483 28.323 28.738 0.113 0.000 0.916 198 Q HN 0.318 nan 8.270 nan 0.000 0.417 199 M N -0.429 119.055 119.600 -0.193 0.000 2.149 199 M HA -0.127 4.352 4.480 -0.000 0.000 0.261 199 M C 1.742 177.864 176.300 -0.298 0.000 1.064 199 M CA 1.934 56.990 55.300 -0.407 0.000 1.102 199 M CB -0.627 31.326 32.600 -1.078 0.000 1.369 199 M HN 0.234 nan 8.290 nan 0.000 0.408 200 A N -0.027 122.689 122.820 -0.174 0.000 1.858 200 A HA -0.117 4.203 4.320 -0.000 0.000 0.216 200 A C 2.157 179.565 177.584 -0.294 0.000 1.190 200 A CA 1.867 53.817 52.037 -0.145 0.000 0.617 200 A CB -1.143 17.905 19.000 0.081 0.000 0.827 200 A HN 0.568 nan 8.150 nan 0.000 0.443 201 L N -0.426 120.621 121.223 -0.294 0.000 2.042 201 L HA -0.211 4.129 4.340 -0.000 0.000 0.210 201 L C 2.890 179.629 176.870 -0.219 0.000 1.076 201 L CA 1.589 56.258 54.840 -0.286 0.000 0.749 201 L CB -0.661 41.335 42.059 -0.104 0.000 0.893 201 L HN 0.516 nan 8.230 nan 0.000 0.432 202 S N 0.026 115.618 115.700 -0.181 0.000 2.374 202 S HA -0.214 4.256 4.470 -0.000 0.000 0.227 202 S C 1.706 176.137 174.600 -0.281 0.000 1.037 202 S CA 1.603 59.696 58.200 -0.179 0.000 1.024 202 S CB -0.049 63.061 63.200 -0.149 0.000 0.861 202 S HN 0.414 nan 8.310 nan 0.000 0.456 203 K N -0.315 119.846 120.400 -0.399 0.000 2.399 203 K HA 0.270 4.590 4.320 -0.000 0.000 0.204 203 K C 1.049 177.212 176.600 -0.728 0.000 1.023 203 K CA 0.403 56.282 56.287 -0.680 0.000 1.127 203 K CB 0.296 32.215 32.500 -0.968 0.000 0.856 203 K HN 0.439 nan 8.250 nan 0.000 0.514 204 G N 1.706 110.259 108.800 -0.412 0.000 2.244 204 G HA2 -0.223 3.737 3.960 -0.000 0.000 0.274 204 G HA3 -0.223 3.737 3.960 -0.000 0.000 0.274 204 G C -0.381 174.445 174.900 -0.124 0.000 1.002 204 G CA 0.372 45.306 45.100 -0.278 0.000 0.740 204 G HN 0.230 nan 8.290 nan 0.000 0.516 205 W N 0.468 121.618 121.300 -0.251 0.000 2.449 205 W HA 0.520 5.181 4.660 0.001 0.000 0.331 205 W C -1.753 174.533 176.519 -0.389 0.000 1.119 205 W CA -3.300 53.883 57.345 -0.270 0.000 1.240 205 W CB 0.543 29.894 29.460 -0.182 0.000 1.251 205 W HN -0.037 nan 8.180 nan 0.000 0.576 206 P HA -0.002 nan 4.420 nan 0.000 0.266 206 P C -0.141 176.876 177.300 -0.471 0.000 1.195 206 P CA 0.155 62.726 63.100 -0.883 0.000 0.768 206 P CB 1.271 31.639 31.700 -2.220 0.000 0.838 207 L N 4.059 125.193 121.223 -0.149 0.000 2.421 207 L HA 0.352 4.692 4.340 -0.000 0.000 0.263 207 L C -0.592 176.138 176.870 -0.234 0.000 1.122 207 L CA -0.775 54.093 54.840 0.046 0.000 0.804 207 L CB 0.376 42.680 42.059 0.407 0.000 1.150 207 L HN 0.424 nan 8.230 nan 0.000 0.457 208 Y N 3.619 124.002 120.300 0.138 0.000 2.307 208 Y HA 0.229 4.778 4.550 -0.001 0.000 0.323 208 Y C -0.632 175.271 175.900 0.005 0.000 1.100 208 Y CA -0.879 57.175 58.100 -0.076 0.000 1.140 208 Y CB 2.063 40.348 38.460 -0.292 0.000 1.159 208 Y HN 0.356 nan 8.280 nan 0.000 0.436 209 L N 5.176 126.466 121.223 0.113 0.000 2.260 209 L HA 0.521 4.861 4.340 -0.000 0.000 0.289 209 L C -0.145 176.633 176.870 -0.152 0.000 1.057 209 L CA -0.163 54.643 54.840 -0.057 0.000 0.811 209 L CB 0.808 42.729 42.059 -0.230 0.000 1.184 209 L HN 0.512 nan 8.230 nan 0.000 0.429 210 S N 2.800 118.507 115.700 0.010 0.000 2.433 210 S HA 0.853 5.322 4.470 -0.000 0.000 0.310 210 S C -0.035 174.566 174.600 0.001 0.000 1.097 210 S CA -0.030 58.150 58.200 -0.033 0.000 1.103 210 S CB 1.116 64.494 63.200 0.297 0.000 0.992 210 S HN 0.868 nan 8.310 nan 0.000 0.469 211 T N -0.314 114.215 114.554 -0.041 0.000 2.804 211 T HA 0.534 4.884 4.350 -0.000 0.000 0.290 211 T C -0.690 174.048 174.700 0.063 0.000 1.099 211 T CA -1.080 61.045 62.100 0.042 0.000 1.011 211 T CB 1.286 70.230 68.868 0.127 0.000 1.291 211 T HN 0.507 nan 8.240 nan 0.000 0.523 212 K N 1.535 121.963 120.400 0.047 0.000 3.127 212 K HA 0.193 4.513 4.320 -0.000 0.000 0.236 212 K C 0.956 177.602 176.600 0.077 0.000 1.271 212 K CA -0.296 56.019 56.287 0.047 0.000 1.224 212 K CB -0.191 32.313 32.500 0.007 0.000 1.482 212 K HN 0.581 nan 8.250 nan 0.000 0.435 213 N N 1.374 120.154 118.700 0.134 0.000 2.247 213 N HA -0.221 4.519 4.740 -0.000 0.000 0.189 213 N C 1.480 177.029 175.510 0.064 0.000 1.009 213 N CA 2.478 55.586 53.050 0.096 0.000 0.872 213 N CB 0.162 38.681 38.487 0.054 0.000 0.980 213 N HN 0.412 nan 8.380 nan 0.000 0.436 214 T N -1.740 112.851 114.554 0.061 0.000 2.684 214 T HA -0.073 4.277 4.350 -0.000 0.000 0.253 214 T C 1.940 176.658 174.700 0.029 0.000 1.057 214 T CA 0.998 63.122 62.100 0.039 0.000 1.162 214 T CB -0.761 68.126 68.868 0.031 0.000 0.868 214 T HN 0.144 nan 8.240 nan 0.000 0.409 215 I N 0.433 121.015 120.570 0.021 0.000 2.315 215 I HA 0.190 4.360 4.170 -0.000 0.000 0.248 215 I C 0.496 176.620 176.117 0.012 0.000 1.117 215 I CA 0.886 62.191 61.300 0.008 0.000 1.404 215 I CB -0.396 37.600 38.000 -0.007 0.000 1.071 215 I HN 0.173 nan 8.210 nan 0.000 0.419 216 L N 1.970 123.208 121.223 0.025 0.000 2.828 216 L HA 0.239 4.579 4.340 -0.000 0.000 0.233 216 L C 1.397 178.322 176.870 0.091 0.000 1.250 216 L CA 0.044 54.913 54.840 0.048 0.000 1.125 216 L CB -0.361 41.723 42.059 0.042 0.000 1.432 216 L HN 0.065 nan 8.230 nan 0.000 0.444 217 K N 0.383 120.824 120.400 0.067 0.000 1.980 217 K HA -0.191 4.128 4.320 -0.000 0.000 0.223 217 K C 1.526 178.176 176.600 0.084 0.000 1.052 217 K CA 1.549 57.875 56.287 0.065 0.000 0.974 217 K CB 0.002 32.531 32.500 0.049 0.000 0.734 217 K HN 0.329 nan 8.250 nan 0.000 0.447 218 K N 0.010 120.461 120.400 0.086 0.000 2.147 218 K HA -0.156 4.164 4.320 -0.000 0.000 0.205 218 K C 2.242 178.912 176.600 0.116 0.000 1.049 218 K CA 1.200 57.535 56.287 0.080 0.000 0.936 218 K CB -0.434 32.097 32.500 0.053 0.000 0.722 218 K HN 0.293 nan 8.250 nan 0.000 0.446 219 Y N 2.161 122.488 120.300 0.046 0.000 2.134 219 Y HA -0.153 4.396 4.550 -0.000 0.000 0.283 219 Y C 1.849 177.853 175.900 0.174 0.000 1.108 219 Y CA 1.605 59.759 58.100 0.091 0.000 1.096 219 Y CB -0.017 38.472 38.460 0.049 0.000 1.005 219 Y HN 0.004 nan 8.280 nan 0.000 0.487 220 D N -0.474 120.154 120.400 0.380 0.000 2.178 220 D HA -0.081 4.559 4.640 -0.000 0.000 0.202 220 D C 2.248 178.683 176.300 0.225 0.000 0.974 220 D CA 1.226 55.371 54.000 0.243 0.000 0.841 220 D CB -0.785 40.088 40.800 0.123 0.000 0.953 220 D HN 0.550 nan 8.370 nan 0.000 0.478 221 G N 0.665 109.555 108.800 0.150 0.000 2.442 221 G HA2 -0.342 3.618 3.960 -0.000 0.000 0.219 221 G HA3 -0.342 3.618 3.960 -0.000 0.000 0.219 221 G C 1.788 176.755 174.900 0.112 0.000 1.141 221 G CA 0.726 45.874 45.100 0.080 0.000 0.763 221 G HN 0.161 nan 8.290 nan 0.000 0.554 222 R N -0.052 120.530 120.500 0.136 0.000 2.105 222 R HA -0.026 4.313 4.340 -0.000 0.000 0.239 222 R C 2.153 178.521 176.300 0.114 0.000 1.135 222 R CA 1.179 57.324 56.100 0.076 0.000 0.967 222 R CB -0.742 29.546 30.300 -0.020 0.000 0.861 222 R HN 0.392 nan 8.270 nan 0.000 0.442 223 F N 0.586 120.567 119.950 0.051 0.000 2.060 223 F HA -0.038 4.489 4.527 -0.000 0.000 0.295 223 F C 2.322 178.237 175.800 0.192 0.000 1.120 223 F CA 1.767 59.863 58.000 0.160 0.000 1.205 223 F CB -0.711 38.341 39.000 0.086 0.000 0.986 223 F HN 0.034 nan 8.300 nan 0.000 0.470 224 K N 0.363 120.922 120.400 0.267 0.000 2.059 224 K HA -0.246 4.074 4.320 -0.000 0.000 0.212 224 K C 1.713 178.414 176.600 0.169 0.000 1.050 224 K CA 2.233 58.579 56.287 0.098 0.000 0.927 224 K CB -0.313 31.994 32.500 -0.321 0.000 0.714 224 K HN 0.161 nan 8.250 nan 0.000 0.447 225 D N 0.603 121.075 120.400 0.120 0.000 2.077 225 D HA -0.145 4.495 4.640 -0.000 0.000 0.196 225 D C 2.087 178.463 176.300 0.127 0.000 0.986 225 D CA 1.365 55.426 54.000 0.102 0.000 0.829 225 D CB -0.322 40.512 40.800 0.057 0.000 0.983 225 D HN 0.284 nan 8.370 nan 0.000 0.453 226 I N 0.334 120.970 120.570 0.110 0.000 2.151 226 I HA -0.305 3.865 4.170 -0.000 0.000 0.243 226 I C 2.309 178.473 176.117 0.077 0.000 1.080 226 I CA 0.933 62.263 61.300 0.050 0.000 1.339 226 I CB -0.254 37.721 38.000 -0.041 0.000 1.039 226 I HN -0.108 nan 8.210 nan 0.000 0.409 227 F N 0.794 120.740 119.950 -0.006 0.000 2.046 227 F HA -0.291 4.236 4.527 -0.000 0.000 0.297 227 F C 2.809 178.656 175.800 0.077 0.000 1.123 227 F CA 1.638 59.631 58.000 -0.012 0.000 1.199 227 F CB -0.763 38.170 39.000 -0.112 0.000 0.972 227 F HN 0.073 nan 8.300 nan 0.000 0.474 228 Q N 0.094 120.109 119.800 0.359 0.000 2.152 228 Q HA -0.260 4.080 4.340 -0.000 0.000 0.206 228 Q C 2.234 178.345 176.000 0.186 0.000 0.985 228 Q CA 1.838 57.849 55.803 0.346 0.000 0.863 228 Q CB -0.544 28.383 28.738 0.315 0.000 0.904 228 Q HN 0.603 nan 8.270 nan 0.000 0.422 229 E N -0.283 119.983 120.200 0.110 0.000 2.072 229 E HA -0.141 4.209 4.350 -0.000 0.000 0.190 229 E C 1.798 178.384 176.600 -0.023 0.000 0.982 229 E CA 0.468 56.890 56.400 0.037 0.000 0.803 229 E CB 0.100 29.816 29.700 0.027 0.000 0.755 229 E HN 0.158 nan 8.360 nan 0.000 0.453 230 I N 0.549 121.090 120.570 -0.049 0.000 2.315 230 I HA -0.196 3.974 4.170 -0.000 0.000 0.248 230 I C 2.064 178.030 176.117 -0.252 0.000 1.117 230 I CA 0.978 62.203 61.300 -0.124 0.000 1.404 230 I CB -0.698 37.182 38.000 -0.200 0.000 1.071 230 I HN 0.270 nan 8.210 nan 0.000 0.419 231 Y N 1.773 121.714 120.300 -0.598 0.000 2.070 231 Y HA -0.273 4.277 4.550 0.000 0.000 0.279 231 Y C 2.325 178.016 175.900 -0.349 0.000 1.134 231 Y CA 1.858 59.450 58.100 -0.846 0.000 1.113 231 Y CB -0.579 37.433 38.460 -0.747 0.000 0.981 231 Y HN 0.178 nan 8.280 nan 0.000 0.487 232 D N 0.216 120.475 120.400 -0.235 0.000 2.123 232 D HA -0.170 4.470 4.640 -0.000 0.000 0.196 232 D C 1.237 177.401 176.300 -0.226 0.000 0.992 232 D CA 1.678 55.534 54.000 -0.240 0.000 0.833 232 D CB -0.239 40.532 40.800 -0.049 0.000 0.954 232 D HN 0.322 nan 8.370 nan 0.000 0.455 233 K N -0.265 120.032 120.400 -0.172 0.000 2.675 233 K HA 0.158 4.478 4.320 -0.000 0.000 0.213 233 K C 0.783 177.273 176.600 -0.182 0.000 1.074 233 K CA 0.049 56.250 56.287 -0.142 0.000 1.172 233 K CB 0.618 33.069 32.500 -0.082 0.000 0.927 233 K HN -0.024 nan 8.250 nan 0.000 0.471 234 Q N -2.288 117.344 119.800 -0.280 0.000 1.527 234 Q HA 0.088 4.428 4.340 -0.000 0.000 0.160 234 Q C 0.004 175.602 176.000 -0.670 0.000 0.633 234 Q CA 0.126 55.672 55.803 -0.429 0.000 0.681 234 Q CB 0.433 28.942 28.738 -0.381 0.000 1.163 234 Q HN 0.299 nan 8.270 nan 0.000 0.361 235 Y N -0.762 119.308 120.300 -0.383 0.000 2.437 235 Y HA 0.325 4.875 4.550 0.000 0.000 0.266 235 Y C 1.544 177.210 175.900 -0.391 0.000 1.077 235 Y CA 0.028 57.962 58.100 -0.277 0.000 1.235 235 Y CB 0.589 38.871 38.460 -0.296 0.000 1.303 235 Y HN -0.074 nan 8.280 nan 0.000 0.536 236 K N 1.275 121.229 120.400 -0.743 0.000 2.001 236 K HA -0.242 4.078 4.320 -0.000 0.000 0.214 236 K C 2.299 178.785 176.600 -0.189 0.000 1.050 236 K CA 2.437 58.191 56.287 -0.889 0.000 0.934 236 K CB -0.226 31.810 32.500 -0.773 0.000 0.718 236 K HN 0.327 nan 8.250 nan 0.000 0.443 237 S N 0.192 115.819 115.700 -0.122 0.000 2.359 237 S HA -0.276 4.194 4.470 -0.000 0.000 0.224 237 S C 2.165 176.812 174.600 0.078 0.000 1.035 237 S CA 1.556 59.752 58.200 -0.008 0.000 1.018 237 S CB -0.587 62.592 63.200 -0.036 0.000 0.876 237 S HN 0.518 nan 8.310 nan 0.000 0.448 238 Q N -0.503 119.350 119.800 0.089 0.000 2.197 238 Q HA -0.120 4.220 4.340 -0.000 0.000 0.207 238 Q C 1.593 177.744 176.000 0.251 0.000 0.984 238 Q CA 1.621 57.516 55.803 0.153 0.000 0.869 238 Q CB -0.208 28.634 28.738 0.174 0.000 0.906 238 Q HN 0.631 nan 8.270 nan 0.000 0.426 239 F N 0.770 120.798 119.950 0.129 0.000 2.025 239 F HA -0.105 4.422 4.527 -0.000 0.000 0.291 239 F C 2.129 178.035 175.800 0.177 0.000 1.150 239 F CA 1.687 59.812 58.000 0.208 0.000 1.166 239 F CB -0.583 38.658 39.000 0.401 0.000 0.995 239 F HN 0.091 nan 8.300 nan 0.000 0.474 240 E N 0.224 120.668 120.200 0.407 0.000 2.164 240 E HA -0.263 4.087 4.350 -0.000 0.000 0.206 240 E C 1.402 178.109 176.600 0.178 0.000 1.032 240 E CA 1.225 57.794 56.400 0.281 0.000 0.832 240 E CB -0.579 29.248 29.700 0.211 0.000 0.742 240 E HN 0.314 nan 8.360 nan 0.000 0.460 241 A N 0.659 123.561 122.820 0.137 0.000 2.863 241 A HA -0.040 4.280 4.320 -0.000 0.000 0.246 241 A C 0.842 178.462 177.584 0.060 0.000 1.772 241 A CA 0.645 52.732 52.037 0.083 0.000 1.456 241 A CB -0.444 18.594 19.000 0.062 0.000 0.930 241 A HN 0.300 nan 8.150 nan 0.000 0.630 242 Q N -1.543 118.299 119.800 0.070 0.000 1.300 242 Q HA 0.011 4.351 4.340 -0.000 0.000 0.127 242 Q C 0.585 176.622 176.000 0.061 0.000 0.744 242 Q CA 0.497 56.316 55.803 0.027 0.000 0.613 242 Q CB -0.053 28.656 28.738 -0.050 0.000 1.105 242 Q HN 0.530 nan 8.270 nan 0.000 0.320 243 K N 0.029 120.509 120.400 0.134 0.000 3.572 243 K HA -0.194 4.126 4.320 -0.000 0.000 0.306 243 K C -0.270 176.502 176.600 0.285 0.000 1.286 243 K CA 1.271 57.685 56.287 0.212 0.000 1.010 243 K CB -1.245 31.358 32.500 0.171 0.000 1.268 243 K HN 0.546 nan 8.250 nan 0.000 0.438 244 I N 1.154 121.800 120.570 0.126 0.000 2.764 244 I HA 0.384 4.554 4.170 -0.000 0.000 0.294 244 I C -0.446 175.889 176.117 0.363 0.000 1.045 244 I CA -0.202 61.053 61.300 -0.076 0.000 1.340 244 I CB 0.395 38.187 38.000 -0.348 0.000 1.436 244 I HN 0.309 nan 8.210 nan 0.000 0.567 245 W N 5.736 127.361 121.300 0.542 0.000 3.624 245 W HA 0.247 4.906 4.660 -0.002 0.000 0.312 245 W C -2.184 174.492 176.519 0.262 0.000 1.203 245 W CA -1.123 56.542 57.345 0.533 0.000 1.225 245 W CB -0.298 29.299 29.460 0.229 0.000 1.321 245 W HN 0.523 nan 8.180 nan 0.000 0.506 246 Y N 2.373 122.580 120.300 -0.156 0.000 2.354 246 Y HA 0.590 5.140 4.550 -0.000 0.000 0.322 246 Y C -0.563 175.219 175.900 -0.197 0.000 1.253 246 Y CA -0.099 57.710 58.100 -0.486 0.000 1.272 246 Y CB 1.674 39.384 38.460 -1.251 0.000 1.255 246 Y HN 0.568 nan 8.280 nan 0.000 0.500 247 E N 3.186 122.557 120.200 -1.380 0.000 2.481 247 E HA 0.091 4.441 4.350 -0.000 0.000 0.301 247 E C -2.076 174.079 176.600 -0.741 0.000 0.948 247 E CA -0.727 55.178 56.400 -0.825 0.000 0.804 247 E CB 0.565 30.217 29.700 -0.080 0.000 1.265 247 E HN 0.886 nan 8.360 nan 0.000 0.406 248 H N 3.395 122.114 119.070 -0.585 0.000 2.803 248 H HA 0.426 4.982 4.556 0.000 0.000 0.330 248 H C -0.889 174.342 175.328 -0.161 0.000 1.057 248 H CA 0.264 56.177 56.048 -0.225 0.000 1.458 248 H CB 0.625 30.364 29.762 -0.039 0.000 1.470 248 H HN 0.248 nan 8.280 nan 0.000 0.560 249 R N 3.930 123.990 120.500 -0.734 0.000 2.561 249 R HA 0.309 4.649 4.340 -0.000 0.000 0.297 249 R C -1.407 174.499 176.300 -0.657 0.000 0.969 249 R CA -0.962 54.791 56.100 -0.579 0.000 0.879 249 R CB 0.944 30.905 30.300 -0.565 0.000 1.178 249 R HN 0.592 nan 8.270 nan 0.000 0.445 250 L N 4.765 125.764 121.223 -0.374 0.000 2.490 250 L HA 0.003 4.342 4.340 -0.000 0.000 0.274 250 L C 1.276 178.048 176.870 -0.164 0.000 1.201 250 L CA 0.535 55.261 54.840 -0.190 0.000 0.869 250 L CB 0.375 42.398 42.059 -0.060 0.000 1.123 250 L HN 0.739 nan 8.230 nan 0.000 0.484 251 I N 2.095 122.622 120.570 -0.072 0.000 2.182 251 I HA -0.368 3.802 4.170 -0.000 0.000 0.248 251 I C 1.678 177.796 176.117 0.002 0.000 1.073 251 I CA 1.557 62.868 61.300 0.019 0.000 1.335 251 I CB -0.769 37.264 38.000 0.056 0.000 1.031 251 I HN 0.711 nan 8.210 nan 0.000 0.420 252 D N 0.835 121.218 120.400 -0.029 0.000 2.077 252 D HA -0.165 4.475 4.640 -0.000 0.000 0.196 252 D C 1.626 177.878 176.300 -0.080 0.000 0.986 252 D CA 1.356 55.336 54.000 -0.032 0.000 0.829 252 D CB -0.367 40.416 40.800 -0.029 0.000 0.983 252 D HN 0.395 nan 8.370 nan 0.000 0.453 253 D N 0.429 120.756 120.400 -0.123 0.000 2.218 253 D HA -0.132 4.508 4.640 -0.000 0.000 0.204 253 D C 2.028 178.163 176.300 -0.274 0.000 0.976 253 D CA 0.586 54.483 54.000 -0.173 0.000 0.853 253 D CB -0.101 40.592 40.800 -0.178 0.000 0.939 253 D HN 0.144 nan 8.370 nan 0.000 0.481 254 M N 1.080 120.484 119.600 -0.326 0.000 2.160 254 M HA -0.115 4.365 4.480 -0.000 0.000 0.264 254 M C 2.195 178.185 176.300 -0.517 0.000 1.073 254 M CA 1.070 56.029 55.300 -0.569 0.000 1.142 254 M CB -0.476 31.767 32.600 -0.595 0.000 1.358 254 M HN -0.038 nan 8.290 nan 0.000 0.422 255 V N -0.869 118.942 119.914 -0.171 0.000 2.490 255 V HA -0.060 4.059 4.120 -0.000 0.000 0.250 255 V C 2.255 178.352 176.094 0.006 0.000 1.061 255 V CA 1.722 64.059 62.300 0.062 0.000 1.064 255 V CB -2.288 29.659 31.823 0.207 0.000 0.670 255 V HN 0.470 nan 8.190 nan 0.000 0.461 256 A N 0.180 122.958 122.820 -0.070 0.000 1.897 256 A HA -0.162 4.157 4.320 -0.000 0.000 0.215 256 A C 2.261 179.786 177.584 -0.099 0.000 1.181 256 A CA 1.831 53.830 52.037 -0.064 0.000 0.620 256 A CB -0.615 18.339 19.000 -0.077 0.000 0.821 256 A HN 0.638 nan 8.150 nan 0.000 0.443 257 Q N 0.347 120.019 119.800 -0.213 0.000 2.084 257 Q HA -0.053 4.287 4.340 -0.000 0.000 0.202 257 Q C 1.979 177.873 176.000 -0.176 0.000 0.978 257 Q CA 2.340 57.983 55.803 -0.268 0.000 0.844 257 Q CB -0.674 27.762 28.738 -0.503 0.000 0.898 257 Q HN 0.516 nan 8.270 nan 0.000 0.426 258 A N 0.495 123.220 122.820 -0.159 0.000 1.865 258 A HA -0.204 4.116 4.320 -0.000 0.000 0.217 258 A C 2.030 179.936 177.584 0.537 0.000 1.191 258 A CA 2.182 54.363 52.037 0.240 0.000 0.623 258 A CB -0.667 18.560 19.000 0.378 0.000 0.826 258 A HN 0.498 nan 8.150 nan 0.000 0.444 259 M N -0.401 119.378 119.600 0.298 0.000 2.149 259 M HA -0.099 4.381 4.480 -0.000 0.000 0.261 259 M C 1.657 177.960 176.300 0.004 0.000 1.064 259 M CA 1.342 56.682 55.300 0.067 0.000 1.102 259 M CB -1.211 31.387 32.600 -0.003 0.000 1.369 259 M HN 0.231 nan 8.290 nan 0.000 0.408 260 K N 0.245 120.664 120.400 0.032 0.000 2.432 260 K HA 0.092 4.412 4.320 -0.000 0.000 0.196 260 K C 0.960 177.595 176.600 0.058 0.000 1.038 260 K CA 0.109 56.400 56.287 0.007 0.000 0.986 260 K CB 0.016 32.500 32.500 -0.026 0.000 0.782 260 K HN 0.276 nan 8.250 nan 0.000 0.485 261 S N 0.395 116.193 115.700 0.164 0.000 2.687 261 S HA 0.158 4.627 4.470 -0.000 0.000 0.283 261 S C 0.459 175.283 174.600 0.372 0.000 1.170 261 S CA -0.511 57.832 58.200 0.238 0.000 1.008 261 S CB 1.265 64.616 63.200 0.252 0.000 1.026 261 S HN 0.100 nan 8.310 nan 0.000 0.541 262 E N 1.454 121.833 120.200 0.298 0.000 2.403 262 E HA 0.264 4.614 4.350 -0.000 0.000 0.188 262 E C 1.041 177.827 176.600 0.310 0.000 1.056 262 E CA 0.170 56.752 56.400 0.304 0.000 0.892 262 E CB -0.163 29.624 29.700 0.144 0.000 1.049 262 E HN 0.889 nan 8.360 nan 0.000 0.465 263 G N 0.907 109.906 108.800 0.332 0.000 2.593 263 G HA2 -0.218 3.742 3.960 -0.000 0.000 0.237 263 G HA3 -0.218 3.742 3.960 -0.000 0.000 0.237 263 G C 0.541 175.276 174.900 -0.276 0.000 1.312 263 G CA -0.259 44.736 45.100 -0.174 0.000 0.896 263 G HN 0.720 nan 8.290 nan 0.000 0.574 264 G N -2.091 106.204 108.800 -0.841 0.000 2.326 264 G HA2 0.409 4.368 3.960 -0.000 0.000 0.286 264 G HA3 0.409 4.368 3.960 -0.000 0.000 0.286 264 G C 0.048 174.411 174.900 -0.895 0.000 1.096 264 G CA 1.100 45.330 45.100 -1.451 0.000 1.003 264 G HN 2.437 nan 8.290 nan 0.000 0.503 265 F N -1.564 118.081 119.950 -0.509 0.000 2.678 265 F HA 0.756 5.282 4.527 -0.001 0.000 0.308 265 F C -0.638 175.207 175.800 0.075 0.000 1.118 265 F CA -2.638 55.263 58.000 -0.165 0.000 0.959 265 F CB 0.793 39.715 39.000 -0.129 0.000 1.305 265 F HN 0.025 nan 8.300 nan 0.000 0.443 266 I N 2.547 123.306 120.570 0.315 0.000 2.371 266 I HA 0.098 4.268 4.170 -0.000 0.000 0.290 266 I C -0.926 175.538 176.117 0.579 0.000 1.028 266 I CA -0.473 61.027 61.300 0.335 0.000 1.345 266 I CB 0.808 38.929 38.000 0.203 0.000 1.407 266 I HN 0.792 nan 8.210 nan 0.000 0.501 267 W N 7.587 129.098 121.300 0.353 0.000 2.338 267 W HA 0.657 5.316 4.660 -0.002 0.000 0.315 267 W C -0.768 175.881 176.519 0.216 0.000 1.005 267 W CA -1.920 55.639 57.345 0.356 0.000 1.380 267 W CB 1.379 31.066 29.460 0.378 0.000 1.235 267 W HN 0.570 nan 8.180 nan 0.000 0.409 268 A N 5.449 128.627 122.820 0.598 0.000 2.343 268 A HA 0.522 4.842 4.320 -0.000 0.000 0.305 268 A C -0.147 177.678 177.584 0.401 0.000 1.308 268 A CA -0.108 52.169 52.037 0.400 0.000 0.949 268 A CB -0.221 18.774 19.000 -0.009 0.000 1.148 268 A HN 0.562 nan 8.150 nan 0.000 0.545 269 C N 2.252 121.667 119.300 0.192 0.000 2.443 269 C HA 0.678 5.138 4.460 -0.000 0.000 0.369 269 C C 0.506 175.591 174.990 0.158 0.000 1.241 269 C CA -0.430 58.619 59.018 0.053 0.000 2.413 269 C CB 0.956 28.532 27.740 -0.273 0.000 2.451 269 C HN 0.802 nan 8.230 nan 0.000 0.595 270 K N 2.974 123.399 120.400 0.042 0.000 2.723 270 K HA 0.239 4.559 4.320 -0.000 0.000 0.229 270 K C -0.438 176.109 176.600 -0.088 0.000 1.022 270 K CA 0.098 56.325 56.287 -0.100 0.000 1.045 270 K CB 0.331 32.598 32.500 -0.388 0.000 1.227 270 K HN 0.881 nan 8.250 nan 0.000 0.516 282 A N 0.178 122.951 122.820 -0.078 0.000 2.099 282 A HA 0.615 4.935 4.320 -0.000 0.000 0.206 282 A C 1.566 179.128 177.584 -0.037 0.000 1.464 282 A CA 3.246 55.255 52.037 -0.045 0.000 0.603 282 A CB -0.506 18.476 19.000 -0.030 0.000 1.056 282 A HN 2.749 nan 8.150 nan 0.000 0.492 283 Q N -3.072 116.711 119.800 -0.028 0.000 0.503 283 Q HA 0.426 4.766 4.340 -0.000 0.000 0.219 283 Q C 1.360 177.363 176.000 0.006 0.000 1.105 283 Q CA 1.229 57.023 55.803 -0.014 0.000 0.198 283 Q CB -2.436 26.288 28.738 -0.024 0.000 5.618 283 Q HN 3.001 nan 8.270 nan 0.000 0.294 284 G N -2.912 105.903 108.800 0.025 0.000 2.764 284 G HA2 0.460 4.419 3.960 -0.000 0.000 0.686 284 G HA3 0.460 4.419 3.960 -0.000 0.000 0.686 284 G C 0.411 175.334 174.900 0.038 0.000 1.258 284 G CA 1.379 46.507 45.100 0.047 0.000 0.846 284 G HN 2.507 nan 8.290 nan 0.000 0.596 285 Y N 0.477 120.807 120.300 0.050 0.000 2.458 285 Y HA 0.719 5.268 4.550 -0.000 0.000 0.256 285 Y C 1.873 177.792 175.900 0.032 0.000 1.159 285 Y CA 0.864 58.984 58.100 0.034 0.000 1.261 285 Y CB 0.176 38.653 38.460 0.029 0.000 1.119 285 Y HN 1.799 nan 8.280 nan 0.000 0.524 286 G N 0.272 109.099 108.800 0.046 0.000 2.569 286 G HA2 0.345 4.305 3.960 -0.000 0.000 0.249 286 G HA3 0.345 4.305 3.960 -0.000 0.000 0.249 286 G C 0.412 175.321 174.900 0.014 0.000 1.216 286 G CA 0.366 45.488 45.100 0.038 0.000 0.845 286 G HN 0.603 nan 8.290 nan 0.000 0.568 287 S N 0.071 115.771 115.700 0.000 0.000 2.537 287 S HA 0.015 4.485 4.470 -0.000 0.000 0.286 287 S C 1.731 176.323 174.600 -0.012 0.000 1.299 287 S CA -0.594 57.595 58.200 -0.019 0.000 1.067 287 S CB 0.235 63.412 63.200 -0.038 0.000 0.864 287 S HN 0.429 nan 8.310 nan 0.000 0.494 288 L N 4.685 125.898 121.223 -0.017 0.000 2.141 288 L HA 0.030 4.370 4.340 -0.000 0.000 0.209 288 L C 2.520 179.441 176.870 0.086 0.000 1.094 288 L CA 1.259 56.113 54.840 0.023 0.000 0.763 288 L CB -0.642 41.419 42.059 0.004 0.000 0.908 288 L HN 0.887 nan 8.230 nan 0.000 0.437 289 G N -1.062 107.724 108.800 -0.024 0.000 2.882 289 G HA2 -0.119 3.841 3.960 -0.000 0.000 0.206 289 G HA3 -0.119 3.841 3.960 -0.000 0.000 0.206 289 G C 1.194 176.130 174.900 0.061 0.000 1.155 289 G CA 0.146 45.247 45.100 0.002 0.000 0.800 289 G HN 0.199 nan 8.290 nan 0.000 0.524 290 M N -0.545 119.065 119.600 0.018 0.000 2.416 290 M HA 0.422 4.902 4.480 -0.000 0.000 0.337 290 M C 0.040 176.299 176.300 -0.069 0.000 1.074 290 M CA -0.147 55.116 55.300 -0.061 0.000 0.968 290 M CB 0.615 33.172 32.600 -0.072 0.000 1.472 290 M HN 0.152 nan 8.290 nan 0.000 0.539 291 M N 1.406 121.009 119.600 0.005 0.000 2.061 291 M HA 0.286 4.766 4.480 -0.000 0.000 0.346 291 M C -0.734 175.560 176.300 -0.011 0.000 1.112 291 M CA 0.473 55.770 55.300 -0.006 0.000 1.021 291 M CB 0.983 33.594 32.600 0.019 0.000 1.530 291 M HN -0.091 nan 8.290 nan 0.000 0.437 292 T N 2.960 117.505 114.554 -0.015 0.000 2.758 292 T HA 0.420 4.770 4.350 -0.000 0.000 0.285 292 T C -0.326 174.393 174.700 0.033 0.000 0.981 292 T CA -0.529 61.585 62.100 0.023 0.000 0.965 292 T CB 1.020 69.941 68.868 0.088 0.000 0.927 292 T HN 0.669 nan 8.240 nan 0.000 0.448 293 S N 2.809 118.516 115.700 0.012 0.000 2.586 293 S HA 0.656 5.126 4.470 -0.000 0.000 0.274 293 S C -0.568 174.060 174.600 0.045 0.000 1.281 293 S CA -0.519 57.695 58.200 0.024 0.000 1.035 293 S CB 0.465 63.654 63.200 -0.019 0.000 0.962 293 S HN 0.479 nan 8.310 nan 0.000 0.512 294 V N 5.040 125.007 119.914 0.088 0.000 2.532 294 V HA 0.335 4.455 4.120 -0.000 0.000 0.294 294 V C -0.782 175.388 176.094 0.126 0.000 1.036 294 V CA -0.742 61.609 62.300 0.085 0.000 0.876 294 V CB 1.472 33.349 31.823 0.090 0.000 1.012 294 V HN 0.866 nan 8.190 nan 0.000 0.432 295 L N 7.011 128.262 121.223 0.047 0.000 2.454 295 L HA 0.363 4.703 4.340 -0.000 0.000 0.284 295 L C -0.049 176.860 176.870 0.065 0.000 1.139 295 L CA 0.592 55.461 54.840 0.047 0.000 0.911 295 L CB 0.718 42.769 42.059 -0.013 0.000 1.262 295 L HN 0.478 nan 8.230 nan 0.000 0.453 296 V N 5.353 125.384 119.914 0.194 0.000 2.372 296 V HA 0.156 4.276 4.120 -0.000 0.000 0.261 296 V C 0.476 176.661 176.094 0.151 0.000 1.055 296 V CA -0.586 61.809 62.300 0.159 0.000 0.930 296 V CB 0.334 32.309 31.823 0.252 0.000 1.031 296 V HN 0.808 nan 8.190 nan 0.000 0.479 297 C N 7.628 126.967 119.300 0.066 0.000 2.604 297 C HA 0.228 4.688 4.460 -0.000 0.000 0.396 297 C C -0.292 174.760 174.990 0.103 0.000 1.282 297 C CA -0.788 58.273 59.018 0.071 0.000 2.292 297 C CB 0.788 28.544 27.740 0.026 0.000 2.633 297 C HN 0.662 nan 8.230 nan 0.000 0.620 298 P HA -0.144 nan 4.420 nan 0.000 0.215 298 P C 1.005 178.351 177.300 0.077 0.000 1.153 298 P CA 1.749 64.924 63.100 0.126 0.000 0.853 298 P CB -0.123 31.633 31.700 0.093 0.000 0.788 299 D N -1.205 119.219 120.400 0.039 0.000 2.280 299 D HA -0.144 4.496 4.640 -0.000 0.000 0.206 299 D C 1.603 177.944 176.300 0.068 0.000 0.988 299 D CA 1.614 55.629 54.000 0.025 0.000 0.886 299 D CB -1.355 39.456 40.800 0.019 0.000 0.914 299 D HN 0.317 nan 8.370 nan 0.000 0.473 300 G N 0.276 109.139 108.800 0.106 0.000 2.234 300 G HA2 -0.434 3.525 3.960 -0.000 0.000 0.260 300 G HA3 -0.434 3.525 3.960 -0.000 0.000 0.260 300 G C 1.078 176.096 174.900 0.196 0.000 0.987 300 G CA 0.815 46.005 45.100 0.149 0.000 0.625 300 G HN 0.625 nan 8.290 nan 0.000 0.532 301 K N -0.527 119.970 120.400 0.162 0.000 2.262 301 K HA 0.219 4.539 4.320 -0.000 0.000 0.200 301 K C 0.651 177.420 176.600 0.282 0.000 1.058 301 K CA 0.936 57.363 56.287 0.232 0.000 0.974 301 K CB -0.052 32.518 32.500 0.117 0.000 0.910 301 K HN 0.274 nan 8.250 nan 0.000 0.484 302 T N 2.205 116.813 114.554 0.090 0.000 2.869 302 T HA 0.376 4.726 4.350 -0.000 0.000 0.295 302 T C -0.596 174.016 174.700 -0.147 0.000 0.987 302 T CA -0.433 61.663 62.100 -0.006 0.000 1.109 302 T CB 1.688 70.549 68.868 -0.012 0.000 0.932 302 T HN -0.048 nan 8.240 nan 0.000 0.518 303 V N 2.441 122.204 119.914 -0.252 0.000 2.891 303 V HA 0.428 4.548 4.120 -0.000 0.000 0.304 303 V C -0.831 175.154 176.094 -0.180 0.000 1.171 303 V CA -0.797 61.308 62.300 -0.326 0.000 0.943 303 V CB 2.311 33.662 31.823 -0.787 0.000 1.037 303 V HN 0.907 nan 8.190 nan 0.000 0.427 304 E N 3.389 123.521 120.200 -0.114 0.000 2.235 304 E HA 0.693 5.043 4.350 -0.000 0.000 0.252 304 E C -0.742 175.819 176.600 -0.064 0.000 0.886 304 E CA -0.445 55.904 56.400 -0.086 0.000 0.767 304 E CB 1.844 31.497 29.700 -0.079 0.000 1.205 304 E HN 0.850 nan 8.360 nan 0.000 0.421 305 A N 4.470 127.253 122.820 -0.062 0.000 2.304 305 A HA 0.623 4.943 4.320 -0.000 0.000 0.301 305 A C -0.466 177.099 177.584 -0.031 0.000 1.132 305 A CA -0.362 51.658 52.037 -0.027 0.000 0.819 305 A CB 0.614 19.610 19.000 -0.006 0.000 1.094 305 A HN 0.741 nan 8.150 nan 0.000 0.492 306 E N 0.571 120.762 120.200 -0.014 0.000 2.388 306 E HA 0.565 4.915 4.350 -0.000 0.000 0.282 306 E C -0.580 175.985 176.600 -0.059 0.000 1.026 306 E CA -0.841 55.532 56.400 -0.046 0.000 0.820 306 E CB 1.066 30.697 29.700 -0.116 0.000 1.226 306 E HN 1.042 nan 8.360 nan 0.000 0.432 307 A N 1.343 124.093 122.820 -0.117 0.000 2.561 307 A HA 0.398 4.718 4.320 -0.000 0.000 0.234 307 A C 1.180 178.578 177.584 -0.310 0.000 1.055 307 A CA 0.583 52.441 52.037 -0.298 0.000 0.756 307 A CB 0.300 18.830 19.000 -0.784 0.000 0.986 307 A HN 0.904 nan 8.150 nan 0.000 0.505 308 A N 1.952 124.643 122.820 -0.215 0.000 2.016 308 A HA 0.070 4.390 4.320 -0.000 0.000 0.217 308 A C 1.243 178.761 177.584 -0.109 0.000 1.162 308 A CA 1.208 53.174 52.037 -0.118 0.000 0.662 308 A CB -0.849 18.127 19.000 -0.040 0.000 0.812 308 A HN 1.034 nan 8.150 nan 0.000 0.450 309 H N -1.255 117.799 119.070 -0.027 0.000 2.307 309 H HA 0.497 5.052 4.556 -0.000 0.000 0.349 309 H C 0.786 176.084 175.328 -0.050 0.000 1.754 309 H CA -0.126 55.898 56.048 -0.041 0.000 1.431 309 H CB 0.098 29.831 29.762 -0.050 0.000 1.666 309 H HN 0.123 nan 8.280 nan 0.000 0.582 310 G N -1.471 107.454 108.800 0.210 0.000 2.890 310 G HA2 0.192 4.152 3.960 -0.000 0.000 0.189 310 G HA3 0.192 4.152 3.960 -0.000 0.000 0.189 310 G C 0.800 175.791 174.900 0.152 0.000 1.342 310 G CA 0.036 45.192 45.100 0.094 0.000 1.026 310 G HN 0.754 nan 8.290 nan 0.000 0.579 311 T N -2.147 112.431 114.554 0.038 0.000 3.160 311 T HA 0.116 4.466 4.350 -0.000 0.000 0.257 311 T C 0.757 175.458 174.700 0.002 0.000 1.147 311 T CA 0.557 62.654 62.100 -0.005 0.000 1.064 311 T CB -0.340 68.487 68.868 -0.069 0.000 0.949 311 T HN 1.353 nan 8.240 nan 0.000 0.526 312 V N 1.570 121.486 119.914 0.004 0.000 6.125 312 V HA -0.267 3.853 4.120 -0.000 0.000 0.281 312 V C 1.635 177.782 176.094 0.089 0.000 0.591 312 V CA 0.794 63.063 62.300 -0.051 0.000 0.617 312 V CB -3.391 28.285 31.823 -0.245 0.000 0.336 312 V HN 0.680 nan 8.190 nan 0.000 0.650 313 T N -0.137 114.489 114.554 0.120 0.000 2.665 313 T HA -0.287 4.063 4.350 -0.000 0.000 0.268 313 T C 1.857 176.703 174.700 0.243 0.000 1.035 313 T CA 2.094 64.317 62.100 0.203 0.000 1.151 313 T CB -0.118 68.847 68.868 0.163 0.000 0.862 313 T HN 0.744 nan 8.240 nan 0.000 0.438 314 R N -0.077 120.546 120.500 0.205 0.000 2.096 314 R HA -0.186 4.154 4.340 -0.000 0.000 0.240 314 R C 2.394 178.836 176.300 0.238 0.000 1.139 314 R CA 1.785 58.003 56.100 0.197 0.000 0.952 314 R CB -0.304 30.105 30.300 0.181 0.000 0.854 314 R HN 0.487 nan 8.270 nan 0.000 0.436 315 H N -1.419 117.714 119.070 0.105 0.000 2.352 315 H HA -0.166 4.390 4.556 -0.001 0.000 0.299 315 H C 1.561 177.023 175.328 0.223 0.000 1.097 315 H CA 1.823 57.950 56.048 0.131 0.000 1.311 315 H CB -0.529 29.290 29.762 0.095 0.000 1.377 315 H HN 0.293 nan 8.280 nan 0.000 0.504 316 Y N 1.772 122.210 120.300 0.229 0.000 2.145 316 Y HA -0.212 4.337 4.550 -0.001 0.000 0.286 316 Y C 2.184 178.219 175.900 0.225 0.000 1.145 316 Y CA 1.241 59.462 58.100 0.202 0.000 1.148 316 Y CB -0.030 38.513 38.460 0.138 0.000 0.981 316 Y HN -0.044 nan 8.280 nan 0.000 0.507 317 R N 0.057 120.623 120.500 0.110 0.000 2.096 317 R HA -0.241 4.098 4.340 -0.000 0.000 0.240 317 R C 2.351 178.643 176.300 -0.012 0.000 1.139 317 R CA 2.159 58.255 56.100 -0.007 0.000 0.952 317 R CB -1.263 29.065 30.300 0.048 0.000 0.854 317 R HN 0.475 nan 8.270 nan 0.000 0.436 318 M N -0.857 118.771 119.600 0.048 0.000 2.108 318 M HA -0.215 4.264 4.480 -0.000 0.000 0.261 318 M C 2.233 178.568 176.300 0.059 0.000 1.066 318 M CA 1.719 57.040 55.300 0.036 0.000 1.107 318 M CB -0.531 32.083 32.600 0.025 0.000 1.356 318 M HN 0.090 nan 8.290 nan 0.000 0.406 319 Y N 1.062 121.360 120.300 -0.003 0.000 2.242 319 Y HA -0.246 4.304 4.550 -0.001 0.000 0.291 319 Y C 2.359 178.211 175.900 -0.080 0.000 1.137 319 Y CA 1.719 59.835 58.100 0.026 0.000 1.181 319 Y CB -0.138 38.413 38.460 0.151 0.000 0.989 319 Y HN 0.245 nan 8.280 nan 0.000 0.527 320 Q N 0.168 119.915 119.800 -0.088 0.000 2.124 320 Q HA -0.183 4.157 4.340 -0.000 0.000 0.202 320 Q C 1.699 177.614 176.000 -0.141 0.000 0.977 320 Q CA 1.695 57.389 55.803 -0.182 0.000 0.850 320 Q CB -0.097 28.473 28.738 -0.280 0.000 0.901 320 Q HN 0.461 nan 8.270 nan 0.000 0.429 321 K N -0.697 119.638 120.400 -0.108 0.000 2.525 321 K HA 0.058 4.378 4.320 -0.000 0.000 0.192 321 K C 0.844 177.383 176.600 -0.102 0.000 1.029 321 K CA 0.491 56.727 56.287 -0.085 0.000 1.029 321 K CB 0.382 32.849 32.500 -0.055 0.000 0.814 321 K HN 0.353 nan 8.250 nan 0.000 0.503 322 G N 1.619 110.323 108.800 -0.159 0.000 2.159 322 G HA2 -0.312 3.648 3.960 -0.000 0.000 0.256 322 G HA3 -0.312 3.648 3.960 -0.000 0.000 0.256 322 G C -0.145 174.678 174.900 -0.127 0.000 0.977 322 G CA -0.017 44.972 45.100 -0.184 0.000 0.652 322 G HN 0.374 nan 8.290 nan 0.000 0.531 323 Q N 0.127 119.880 119.800 -0.079 0.000 2.394 323 Q HA 0.369 4.709 4.340 -0.000 0.000 0.248 323 Q C 0.414 176.417 176.000 0.006 0.000 0.992 323 Q CA -0.206 55.579 55.803 -0.030 0.000 0.888 323 Q CB 0.894 29.625 28.738 -0.012 0.000 1.257 323 Q HN 0.506 nan 8.270 nan 0.000 0.462 324 E N 1.610 121.828 120.200 0.031 0.000 2.299 324 E HA 0.039 4.389 4.350 -0.000 0.000 0.272 324 E C -0.823 175.851 176.600 0.123 0.000 1.043 324 E CA -0.158 56.296 56.400 0.090 0.000 0.895 324 E CB 0.619 30.375 29.700 0.094 0.000 1.011 324 E HN 0.558 nan 8.360 nan 0.000 0.432 325 T N 0.851 115.528 114.554 0.205 0.000 2.925 325 T HA 0.349 4.699 4.350 -0.000 0.000 0.285 325 T C 0.051 174.879 174.700 0.213 0.000 1.021 325 T CA -0.917 61.283 62.100 0.167 0.000 1.042 325 T CB 1.727 70.758 68.868 0.273 0.000 1.037 325 T HN 0.191 nan 8.240 nan 0.000 0.481 326 S N 1.432 117.203 115.700 0.118 0.000 2.062 326 S HA 0.398 4.868 4.470 -0.000 0.000 0.163 326 S C -0.263 174.448 174.600 0.184 0.000 1.612 326 S CA -0.637 57.644 58.200 0.136 0.000 1.251 326 S CB -0.516 62.647 63.200 -0.061 0.000 1.174 326 S HN 0.839 nan 8.310 nan 0.000 0.428 327 T N 3.202 117.915 114.554 0.265 0.000 2.869 327 T HA 0.259 4.609 4.350 -0.000 0.000 0.295 327 T C 0.142 174.842 174.700 0.000 0.000 0.987 327 T CA -0.422 61.756 62.100 0.131 0.000 1.109 327 T CB 0.555 69.480 68.868 0.095 0.000 0.932 327 T HN 0.446 nan 8.240 nan 0.000 0.518 328 N N 3.864 122.497 118.700 -0.112 0.000 2.406 328 N HA 0.195 4.935 4.740 -0.000 0.000 0.251 328 N C -1.549 173.985 175.510 0.039 0.000 1.069 328 N CA -2.257 50.728 53.050 -0.109 0.000 0.947 328 N CB 1.229 39.621 38.487 -0.157 0.000 1.111 328 N HN 0.269 nan 8.380 nan 0.000 0.497 329 P HA 0.036 nan 4.420 nan 0.000 0.251 329 P C 1.476 178.969 177.300 0.321 0.000 1.223 329 P CA 0.003 63.262 63.100 0.265 0.000 0.796 329 P CB 0.620 32.484 31.700 0.273 0.000 1.068 330 I N 1.392 122.154 120.570 0.321 0.000 2.151 330 I HA -0.245 3.925 4.170 -0.000 0.000 0.243 330 I C 2.456 178.781 176.117 0.347 0.000 1.080 330 I CA 1.719 63.229 61.300 0.350 0.000 1.339 330 I CB -1.827 36.285 38.000 0.188 0.000 1.039 330 I HN -0.029 nan 8.210 nan 0.000 0.409 331 A N 0.162 123.135 122.820 0.255 0.000 1.940 331 A HA -0.184 4.136 4.320 -0.000 0.000 0.219 331 A C 2.568 180.318 177.584 0.277 0.000 1.176 331 A CA 2.254 54.420 52.037 0.215 0.000 0.631 331 A CB -0.677 18.450 19.000 0.212 0.000 0.814 331 A HN 0.480 nan 8.150 nan 0.000 0.446 332 S N -0.167 115.749 115.700 0.361 0.000 2.357 332 S HA -0.029 4.441 4.470 -0.000 0.000 0.221 332 S C 1.804 176.682 174.600 0.465 0.000 1.031 332 S CA 1.198 59.683 58.200 0.475 0.000 0.982 332 S CB -0.491 63.055 63.200 0.577 0.000 0.853 332 S HN 0.539 nan 8.310 nan 0.000 0.458 333 I N 0.619 121.408 120.570 0.365 0.000 2.194 333 I HA -0.226 3.944 4.170 -0.000 0.000 0.246 333 I C 1.894 178.162 176.117 0.252 0.000 1.093 333 I CA 1.492 62.940 61.300 0.248 0.000 1.355 333 I CB -0.381 37.733 38.000 0.189 0.000 1.046 333 I HN 0.187 nan 8.210 nan 0.000 0.413 334 F N 0.718 120.755 119.950 0.144 0.000 2.325 334 F HA -0.049 4.477 4.527 -0.000 0.000 0.299 334 F C 2.523 178.387 175.800 0.106 0.000 1.090 334 F CA 0.978 59.038 58.000 0.101 0.000 1.392 334 F CB -0.643 38.402 39.000 0.076 0.000 1.053 334 F HN -0.025 nan 8.300 nan 0.000 0.521 335 A N -0.677 122.319 122.820 0.293 0.000 1.908 335 A HA -0.225 4.095 4.320 -0.000 0.000 0.218 335 A C 2.019 179.640 177.584 0.062 0.000 1.181 335 A CA 1.616 53.750 52.037 0.161 0.000 0.627 335 A CB -1.360 17.764 19.000 0.206 0.000 0.818 335 A HN 0.519 nan 8.150 nan 0.000 0.445 336 W N 0.588 121.910 121.300 0.037 0.000 2.354 336 W HA -0.163 4.497 4.660 -0.001 0.000 0.315 336 W C 3.012 179.512 176.519 -0.031 0.000 1.206 336 W CA 2.516 59.834 57.345 -0.046 0.000 1.290 336 W CB -0.777 28.573 29.460 -0.185 0.000 1.152 336 W HN 0.487 nan 8.180 nan 0.000 0.489 337 T N -1.412 113.220 114.554 0.130 0.000 2.788 337 T HA -0.147 4.203 4.350 -0.000 0.000 0.268 337 T C 1.875 176.572 174.700 -0.006 0.000 1.044 337 T CA 0.992 63.069 62.100 -0.039 0.000 1.139 337 T CB -0.334 68.318 68.868 -0.359 0.000 0.867 337 T HN -0.047 nan 8.240 nan 0.000 0.454 338 R N 1.298 121.815 120.500 0.028 0.000 2.066 338 R HA 0.105 4.445 4.340 -0.000 0.000 0.232 338 R C 2.951 179.291 176.300 0.068 0.000 1.131 338 R CA 1.528 57.656 56.100 0.047 0.000 0.955 338 R CB -1.483 28.861 30.300 0.074 0.000 0.851 338 R HN 0.593 nan 8.270 nan 0.000 0.432 339 G N 1.279 110.112 108.800 0.054 0.000 2.433 339 G HA2 -0.198 3.762 3.960 -0.000 0.000 0.216 339 G HA3 -0.198 3.762 3.960 -0.000 0.000 0.216 339 G C 1.670 176.645 174.900 0.125 0.000 1.186 339 G CA 0.368 45.502 45.100 0.057 0.000 0.779 339 G HN 0.159 nan 8.290 nan 0.000 0.543 340 L N 0.793 122.102 121.223 0.144 0.000 2.012 340 L HA -0.116 4.224 4.340 -0.000 0.000 0.210 340 L C 3.473 180.420 176.870 0.128 0.000 1.073 340 L CA 1.127 56.071 54.840 0.173 0.000 0.748 340 L CB -0.590 41.622 42.059 0.255 0.000 0.891 340 L HN 0.314 nan 8.230 nan 0.000 0.431 341 A N -0.351 122.525 122.820 0.093 0.000 1.927 341 A HA -0.346 3.974 4.320 -0.000 0.000 0.220 341 A C 2.115 179.732 177.584 0.055 0.000 1.185 341 A CA 2.405 54.471 52.037 0.048 0.000 0.639 341 A CB -0.988 18.015 19.000 0.005 0.000 0.820 341 A HN 0.582 nan 8.150 nan 0.000 0.451 342 H N -1.033 118.041 119.070 0.006 0.000 2.395 342 H HA -0.059 4.497 4.556 -0.000 0.000 0.299 342 H C 2.223 177.564 175.328 0.021 0.000 1.070 342 H CA 1.823 57.873 56.048 0.004 0.000 1.356 342 H CB -0.031 29.732 29.762 0.002 0.000 1.401 342 H HN 0.387 nan 8.280 nan 0.000 0.524 343 R N 0.851 121.415 120.500 0.107 0.000 2.080 343 R HA -0.114 4.226 4.340 -0.000 0.000 0.236 343 R C 2.397 178.695 176.300 -0.003 0.000 1.137 343 R CA 1.836 57.975 56.100 0.065 0.000 0.943 343 R CB -1.134 29.232 30.300 0.109 0.000 0.846 343 R HN 0.409 nan 8.270 nan 0.000 0.431 344 A N 1.149 123.980 122.820 0.017 0.000 1.859 344 A HA -0.287 4.033 4.320 -0.000 0.000 0.217 344 A C 2.165 179.723 177.584 -0.044 0.000 1.198 344 A CA 2.160 54.201 52.037 0.007 0.000 0.629 344 A CB -0.884 18.137 19.000 0.035 0.000 0.830 344 A HN 0.521 nan 8.150 nan 0.000 0.446 345 K N -0.305 120.040 120.400 -0.092 0.000 2.034 345 K HA -0.201 4.119 4.320 -0.000 0.000 0.214 345 K C 1.980 178.488 176.600 -0.153 0.000 1.051 345 K CA 2.013 58.218 56.287 -0.136 0.000 0.931 345 K CB -0.466 31.913 32.500 -0.202 0.000 0.715 345 K HN 0.474 nan 8.250 nan 0.000 0.446 346 L N 0.683 121.767 121.223 -0.231 0.000 2.042 346 L HA -0.202 4.138 4.340 -0.000 0.000 0.210 346 L C 1.402 178.231 176.870 -0.069 0.000 1.076 346 L CA 1.345 56.088 54.840 -0.162 0.000 0.749 346 L CB -0.304 41.661 42.059 -0.156 0.000 0.893 346 L HN 0.274 nan 8.230 nan 0.000 0.432 347 D N -0.860 119.512 120.400 -0.046 0.000 2.342 347 D HA 0.026 4.666 4.640 -0.000 0.000 0.221 347 D C 0.195 176.488 176.300 -0.013 0.000 1.101 347 D CA 0.002 53.993 54.000 -0.015 0.000 0.837 347 D CB -0.126 40.677 40.800 0.005 0.000 0.938 347 D HN 0.151 nan 8.370 nan 0.000 0.508 348 N N 1.242 119.928 118.700 -0.023 0.000 2.701 348 N HA -0.217 4.523 4.740 -0.000 0.000 0.250 348 N C -0.388 175.122 175.510 -0.001 0.000 1.046 348 N CA 0.204 53.245 53.050 -0.015 0.000 0.733 348 N CB -0.903 37.577 38.487 -0.012 0.000 0.973 348 N HN 0.059 nan 8.380 nan 0.000 0.541 349 N N 0.813 119.516 118.700 0.005 0.000 3.124 349 N HA 0.094 4.834 4.740 -0.000 0.000 0.284 349 N C 0.685 176.219 175.510 0.039 0.000 1.209 349 N CA 0.145 53.208 53.050 0.021 0.000 1.149 349 N CB 0.303 38.806 38.487 0.027 0.000 1.434 349 N HN 0.357 nan 8.380 nan 0.000 0.529 350 K N 0.560 120.981 120.400 0.034 0.000 2.281 350 K HA -0.155 4.165 4.320 -0.000 0.000 0.203 350 K C 0.916 177.572 176.600 0.093 0.000 1.046 350 K CA 1.271 57.590 56.287 0.052 0.000 0.938 350 K CB 0.400 32.917 32.500 0.029 0.000 0.737 350 K HN 0.363 nan 8.250 nan 0.000 0.458 351 E N 0.532 120.780 120.200 0.080 0.000 2.076 351 E HA -0.134 4.216 4.350 -0.000 0.000 0.190 351 E C 1.698 178.413 176.600 0.192 0.000 0.979 351 E CA 0.508 56.977 56.400 0.115 0.000 0.807 351 E CB -0.073 29.662 29.700 0.058 0.000 0.761 351 E HN 0.069 nan 8.360 nan 0.000 0.454 352 L N 0.612 121.915 121.223 0.133 0.000 2.093 352 L HA -0.008 4.332 4.340 -0.000 0.000 0.208 352 L C 2.040 179.024 176.870 0.190 0.000 1.085 352 L CA 1.785 56.717 54.840 0.153 0.000 0.755 352 L CB -0.750 41.363 42.059 0.090 0.000 0.904 352 L HN 0.112 nan 8.230 nan 0.000 0.435 353 A N -0.644 122.257 122.820 0.135 0.000 1.883 353 A HA -0.301 4.019 4.320 -0.000 0.000 0.217 353 A C 2.307 179.953 177.584 0.105 0.000 1.186 353 A CA 2.040 54.134 52.037 0.095 0.000 0.624 353 A CB -1.301 17.738 19.000 0.066 0.000 0.822 353 A HN 0.565 nan 8.150 nan 0.000 0.444 354 F N -0.556 119.415 119.950 0.035 0.000 2.171 354 F HA -0.150 4.377 4.527 -0.000 0.000 0.300 354 F C 1.884 177.691 175.800 0.013 0.000 1.090 354 F CA 1.893 59.901 58.000 0.013 0.000 1.293 354 F CB -0.364 38.646 39.000 0.018 0.000 1.013 354 F HN 0.294 nan 8.300 nan 0.000 0.486 355 F N 0.906 120.850 119.950 -0.010 0.000 2.113 355 F HA -0.067 4.461 4.527 0.001 0.000 0.297 355 F C 2.325 177.986 175.800 -0.231 0.000 1.103 355 F CA 1.554 59.475 58.000 -0.132 0.000 1.248 355 F CB -1.004 37.996 39.000 -0.000 0.000 0.999 355 F HN 0.007 nan 8.300 nan 0.000 0.475 356 A N 0.675 123.468 122.820 -0.045 0.000 1.873 356 A HA -0.300 4.020 4.320 -0.000 0.000 0.218 356 A C 1.984 179.337 177.584 -0.386 0.000 1.193 356 A CA 2.390 54.319 52.037 -0.180 0.000 0.629 356 A CB -1.347 17.640 19.000 -0.023 0.000 0.826 356 A HN 0.562 nan 8.150 nan 0.000 0.447 357 N N -0.088 118.404 118.700 -0.346 0.000 2.043 357 N HA -0.079 4.660 4.740 -0.000 0.000 0.193 357 N C 1.899 177.098 175.510 -0.519 0.000 1.037 357 N CA 1.851 54.672 53.050 -0.383 0.000 0.851 357 N CB -0.419 37.880 38.487 -0.314 0.000 1.027 357 N HN 0.472 nan 8.380 nan 0.000 0.422 358 A N 0.367 122.733 122.820 -0.757 0.000 1.917 358 A HA -0.160 4.160 4.320 -0.000 0.000 0.219 358 A C 2.099 179.321 177.584 -0.603 0.000 1.182 358 A CA 1.293 52.882 52.037 -0.747 0.000 0.633 358 A CB -0.859 17.596 19.000 -0.907 0.000 0.819 358 A HN 0.309 nan 8.150 nan 0.000 0.448 359 L N -0.047 120.722 121.223 -0.756 0.000 2.056 359 L HA -0.109 4.231 4.340 -0.000 0.000 0.207 359 L C 2.176 178.731 176.870 -0.526 0.000 1.078 359 L CA 2.300 56.729 54.840 -0.685 0.000 0.749 359 L CB -0.803 40.745 42.059 -0.852 0.000 0.901 359 L HN 0.532 nan 8.230 nan 0.000 0.433 360 E N -0.683 119.156 120.200 -0.602 0.000 2.051 360 E HA -0.217 4.133 4.350 -0.000 0.000 0.192 360 E C 1.977 178.482 176.600 -0.158 0.000 0.991 360 E CA 1.321 57.341 56.400 -0.633 0.000 0.799 360 E CB -0.077 29.259 29.700 -0.608 0.000 0.748 360 E HN 0.491 nan 8.360 nan 0.000 0.449 361 E N 0.532 120.622 120.200 -0.185 0.000 2.049 361 E HA -0.177 4.173 4.350 -0.000 0.000 0.198 361 E C 2.349 178.912 176.600 -0.061 0.000 1.007 361 E CA 0.843 57.189 56.400 -0.090 0.000 0.809 361 E CB -0.609 29.003 29.700 -0.146 0.000 0.749 361 E HN 0.130 nan 8.360 nan 0.000 0.450 362 V N 1.533 121.360 119.914 -0.145 0.000 2.407 362 V HA -0.235 3.885 4.120 -0.000 0.000 0.248 362 V C 2.437 178.506 176.094 -0.042 0.000 1.055 362 V CA 1.853 64.082 62.300 -0.118 0.000 1.049 362 V CB -0.498 31.200 31.823 -0.208 0.000 0.662 362 V HN 0.185 nan 8.190 nan 0.000 0.455 363 S N -0.059 115.639 115.700 -0.004 0.000 2.348 363 S HA -0.114 4.356 4.470 -0.000 0.000 0.221 363 S C 1.853 176.599 174.600 0.244 0.000 1.033 363 S CA 1.772 60.068 58.200 0.160 0.000 1.010 363 S CB -0.299 63.118 63.200 0.362 0.000 0.891 363 S HN 0.528 nan 8.310 nan 0.000 0.442 364 I N 1.406 122.120 120.570 0.240 0.000 2.252 364 I HA -0.181 3.989 4.170 -0.000 0.000 0.245 364 I C 2.486 178.695 176.117 0.153 0.000 1.102 364 I CA 1.237 62.656 61.300 0.197 0.000 1.385 364 I CB -0.468 37.642 38.000 0.184 0.000 1.064 364 I HN 0.312 nan 8.210 nan 0.000 0.414 365 E N 0.573 120.842 120.200 0.116 0.000 2.051 365 E HA -0.182 4.168 4.350 -0.000 0.000 0.192 365 E C 2.154 178.847 176.600 0.156 0.000 0.991 365 E CA 1.939 58.402 56.400 0.105 0.000 0.799 365 E CB -0.194 29.542 29.700 0.060 0.000 0.748 365 E HN 0.411 nan 8.360 nan 0.000 0.449 366 T N 1.350 115.998 114.554 0.156 0.000 2.699 366 T HA -0.193 4.157 4.350 -0.000 0.000 0.268 366 T C 1.938 176.871 174.700 0.389 0.000 1.036 366 T CA 1.235 63.477 62.100 0.236 0.000 1.147 366 T CB -0.234 68.680 68.868 0.076 0.000 0.862 366 T HN 0.124 nan 8.240 nan 0.000 0.446 367 I N 0.665 121.442 120.570 0.344 0.000 2.233 367 I HA -0.087 4.083 4.170 -0.000 0.000 0.243 367 I C 2.513 178.733 176.117 0.172 0.000 1.093 367 I CA 1.238 62.712 61.300 0.290 0.000 1.380 367 I CB -0.386 37.752 38.000 0.230 0.000 1.067 367 I HN 0.256 nan 8.210 nan 0.000 0.413 368 E N 0.914 121.201 120.200 0.144 0.000 2.401 368 E HA -0.117 4.233 4.350 -0.000 0.000 0.199 368 E C 1.709 178.358 176.600 0.081 0.000 1.023 368 E CA 0.772 57.229 56.400 0.095 0.000 0.859 368 E CB -0.021 29.731 29.700 0.087 0.000 0.780 368 E HN 0.480 nan 8.360 nan 0.000 0.523 369 A N -0.147 122.749 122.820 0.127 0.000 2.345 369 A HA 0.370 4.690 4.320 -0.000 0.000 0.225 369 A C 1.578 179.088 177.584 -0.123 0.000 1.243 369 A CA 0.620 52.721 52.037 0.106 0.000 0.875 369 A CB 0.100 19.277 19.000 0.294 0.000 0.929 369 A HN 0.296 nan 8.150 nan 0.000 0.502 370 G N -1.440 107.286 108.800 -0.123 0.000 2.213 370 G HA2 -0.233 3.726 3.960 -0.000 0.000 0.236 370 G HA3 -0.233 3.726 3.960 -0.000 0.000 0.236 370 G C -0.027 174.682 174.900 -0.318 0.000 0.991 370 G CA 0.016 44.943 45.100 -0.289 0.000 0.629 370 G HN 0.406 nan 8.290 nan 0.000 0.517 371 F N 2.222 122.266 119.950 0.156 0.000 2.404 371 F HA 0.783 5.313 4.527 0.005 0.000 0.358 371 F C 0.916 176.931 175.800 0.357 0.000 1.120 371 F CA -0.143 57.999 58.000 0.236 0.000 1.144 371 F CB 1.024 40.159 39.000 0.224 0.000 1.133 371 F HN 0.334 nan 8.300 nan 0.000 0.495 372 M N 0.433 120.255 119.600 0.370 0.000 2.880 372 M HA 0.619 5.099 4.480 -0.000 0.000 0.269 372 M C -1.055 175.162 176.300 -0.138 0.000 1.248 372 M CA -0.955 54.332 55.300 -0.022 0.000 0.821 372 M CB 2.191 34.784 32.600 -0.012 0.000 1.650 372 M HN 0.368 nan 8.290 nan 0.000 0.479 373 T N -1.950 112.351 114.554 -0.421 0.000 2.881 373 T HA 0.353 4.703 4.350 -0.000 0.000 0.278 373 T C 0.725 175.329 174.700 -0.161 0.000 0.982 373 T CA -0.632 61.339 62.100 -0.214 0.000 0.989 373 T CB 2.129 70.808 68.868 -0.315 0.000 1.058 373 T HN 0.931 nan 8.240 nan 0.000 0.529 374 K N 0.784 120.962 120.400 -0.370 0.000 2.074 374 K HA -0.246 4.074 4.320 -0.000 0.000 0.209 374 K C 1.884 178.302 176.600 -0.303 0.000 1.048 374 K CA 2.294 58.145 56.287 -0.727 0.000 0.926 374 K CB -0.486 31.275 32.500 -1.233 0.000 0.713 374 K HN 0.825 nan 8.250 nan 0.000 0.444 375 D N 0.952 121.233 120.400 -0.198 0.000 2.116 375 D HA -0.256 4.384 4.640 -0.000 0.000 0.193 375 D C 2.114 178.357 176.300 -0.095 0.000 0.998 375 D CA 1.476 55.405 54.000 -0.117 0.000 0.836 375 D CB -0.646 40.095 40.800 -0.097 0.000 0.951 375 D HN 0.354 nan 8.370 nan 0.000 0.449 376 L N 0.736 121.895 121.223 -0.106 0.000 2.027 376 L HA -0.088 4.252 4.340 -0.000 0.000 0.206 376 L C 3.055 179.904 176.870 -0.035 0.000 1.074 376 L CA 1.212 56.010 54.840 -0.070 0.000 0.745 376 L CB -0.598 41.408 42.059 -0.089 0.000 0.898 376 L HN 0.075 nan 8.230 nan 0.000 0.433 377 A N 0.158 122.965 122.820 -0.021 0.000 1.948 377 A HA -0.266 4.054 4.320 -0.000 0.000 0.220 377 A C 2.483 180.074 177.584 0.012 0.000 1.177 377 A CA 2.041 54.097 52.037 0.032 0.000 0.636 377 A CB -0.746 18.334 19.000 0.133 0.000 0.815 377 A HN 0.446 nan 8.150 nan 0.000 0.449 378 A N -1.399 121.406 122.820 -0.026 0.000 1.969 378 A HA -0.117 4.203 4.320 -0.000 0.000 0.218 378 A C 2.218 179.794 177.584 -0.014 0.000 1.169 378 A CA 1.485 53.508 52.037 -0.023 0.000 0.635 378 A CB -1.186 17.785 19.000 -0.049 0.000 0.810 378 A HN 0.606 nan 8.150 nan 0.000 0.445 379 C N -0.742 118.547 119.300 -0.018 0.000 2.419 379 C HA -0.028 4.432 4.460 -0.000 0.000 0.281 379 C C 2.455 177.443 174.990 -0.003 0.000 1.336 379 C CA 0.973 59.985 59.018 -0.010 0.000 1.770 379 C CB -1.270 26.464 27.740 -0.011 0.000 1.929 379 C HN 0.620 nan 8.230 nan 0.000 0.509 380 I N -0.207 120.364 120.570 0.000 0.000 2.512 380 I HA -0.030 4.140 4.170 -0.000 0.000 0.247 380 I C 2.005 178.126 176.117 0.006 0.000 1.094 380 I CA 1.182 62.485 61.300 0.004 0.000 1.427 380 I CB -0.330 37.674 38.000 0.007 0.000 1.149 380 I HN 0.148 nan 8.210 nan 0.000 0.438 381 K N 1.270 121.678 120.400 0.012 0.000 2.372 381 K HA 0.291 4.611 4.320 -0.000 0.000 0.200 381 K C 0.262 176.870 176.600 0.012 0.000 1.022 381 K CA 0.186 56.481 56.287 0.014 0.000 1.125 381 K CB 0.674 33.189 32.500 0.025 0.000 0.855 381 K HN 0.377 nan 8.250 nan 0.000 0.524 382 G N 2.015 110.819 108.800 0.006 0.000 2.892 382 G HA2 -0.236 3.723 3.960 -0.000 0.000 0.686 382 G HA3 -0.236 3.723 3.960 -0.000 0.000 0.686 382 G C 0.395 175.298 174.900 0.005 0.000 1.244 382 G CA -0.818 44.284 45.100 0.003 0.000 0.947 382 G HN 0.057 nan 8.290 nan 0.000 0.584 383 L N 3.321 124.543 121.223 -0.002 0.000 2.010 383 L HA -0.111 4.229 4.340 -0.000 0.000 0.219 383 L C 0.819 177.694 176.870 0.009 0.000 1.077 383 L CA 3.297 58.135 54.840 -0.003 0.000 0.773 383 L CB -2.009 40.045 42.059 -0.009 0.000 0.892 383 L HN 0.593 nan 8.230 nan 0.000 0.436 384 P HA -0.124 nan 4.420 nan 0.000 0.219 384 P C 0.748 178.060 177.300 0.020 0.000 1.146 384 P CA 1.545 64.653 63.100 0.013 0.000 0.808 384 P CB -0.068 31.637 31.700 0.008 0.000 0.779 385 N N -2.063 116.651 118.700 0.023 0.000 2.205 385 N HA 0.068 4.808 4.740 -0.000 0.000 0.201 385 N C -0.505 175.032 175.510 0.045 0.000 1.128 385 N CA -0.159 52.908 53.050 0.027 0.000 0.867 385 N CB 0.300 38.798 38.487 0.019 0.000 0.996 385 N HN -0.121 nan 8.380 nan 0.000 0.503 386 V N 2.238 122.188 119.914 0.060 0.000 2.485 386 V HA 0.010 4.129 4.120 -0.000 0.000 0.287 386 V C 0.214 176.396 176.094 0.148 0.000 1.022 386 V CA 0.243 62.610 62.300 0.112 0.000 1.067 386 V CB 0.495 32.385 31.823 0.111 0.000 0.967 386 V HN 0.248 nan 8.190 nan 0.000 0.479 387 Q N 3.319 123.197 119.800 0.130 0.000 2.257 387 Q HA 0.421 4.760 4.340 -0.000 0.000 0.262 387 Q C 0.892 176.888 176.000 -0.007 0.000 0.997 387 Q CA -1.015 54.832 55.803 0.074 0.000 0.873 387 Q CB 1.575 30.323 28.738 0.017 0.000 1.312 387 Q HN 0.471 nan 8.270 nan 0.000 0.450 388 R N 1.081 121.520 120.500 -0.102 0.000 2.154 388 R HA -0.173 4.167 4.340 -0.000 0.000 0.248 388 R C 1.623 177.612 176.300 -0.519 0.000 1.155 388 R CA 2.332 58.172 56.100 -0.433 0.000 0.979 388 R CB -0.528 29.657 30.300 -0.192 0.000 0.869 388 R HN 0.720 nan 8.270 nan 0.000 0.452 389 S N -1.252 114.307 115.700 -0.236 0.000 2.603 389 S HA 0.039 4.509 4.470 -0.000 0.000 0.220 389 S C 0.761 175.289 174.600 -0.119 0.000 0.967 389 S CA 0.529 58.636 58.200 -0.154 0.000 0.920 389 S CB 0.180 63.336 63.200 -0.074 0.000 0.773 389 S HN 0.212 nan 8.310 nan 0.000 0.529 390 D N 0.531 120.859 120.400 -0.119 0.000 2.366 390 D HA 0.211 4.851 4.640 -0.000 0.000 0.205 390 D C 0.174 176.531 176.300 0.095 0.000 1.022 390 D CA 0.453 54.462 54.000 0.016 0.000 0.868 390 D CB 0.285 41.149 40.800 0.107 0.000 0.953 390 D HN 0.738 nan 8.370 nan 0.000 0.514 391 Y N -1.434 118.890 120.300 0.040 0.000 2.609 391 Y HA 0.604 5.153 4.550 -0.002 0.000 0.342 391 Y C -0.942 175.025 175.900 0.111 0.000 1.058 391 Y CA -1.443 56.692 58.100 0.059 0.000 1.055 391 Y CB 0.794 39.269 38.460 0.025 0.000 1.292 391 Y HN -0.374 nan 8.280 nan 0.000 0.476 392 L N 3.210 124.637 121.223 0.340 0.000 2.360 392 L HA 0.394 4.734 4.340 -0.000 0.000 0.271 392 L C 0.413 177.537 176.870 0.423 0.000 1.057 392 L CA -0.949 54.083 54.840 0.321 0.000 0.803 392 L CB 1.294 43.595 42.059 0.404 0.000 1.207 392 L HN 0.931 nan 8.230 nan 0.000 0.445 393 N N -0.146 118.767 118.700 0.356 0.000 2.294 393 N HA 0.064 4.804 4.740 -0.000 0.000 0.248 393 N C 0.391 176.128 175.510 0.378 0.000 1.300 393 N CA -0.476 52.800 53.050 0.377 0.000 0.925 393 N CB 0.635 39.318 38.487 0.327 0.000 1.188 393 N HN 0.502 nan 8.380 nan 0.000 0.512 394 T N 0.318 115.094 114.554 0.370 0.000 2.607 394 T HA -0.169 4.181 4.350 -0.000 0.000 0.267 394 T C 1.482 176.338 174.700 0.260 0.000 1.049 394 T CA 1.669 63.945 62.100 0.292 0.000 1.162 394 T CB -0.521 68.478 68.868 0.219 0.000 0.863 394 T HN 0.431 nan 8.240 nan 0.000 0.424 395 F N 1.467 121.546 119.950 0.214 0.000 2.134 395 F HA -0.014 4.512 4.527 -0.001 0.000 0.299 395 F C 2.552 178.437 175.800 0.142 0.000 1.097 395 F CA 0.947 59.046 58.000 0.165 0.000 1.264 395 F CB -0.639 38.450 39.000 0.148 0.000 1.001 395 F HN 0.240 nan 8.300 nan 0.000 0.479 396 E N -0.551 119.864 120.200 0.358 0.000 2.058 396 E HA -0.256 4.094 4.350 -0.000 0.000 0.194 396 E C 2.077 178.814 176.600 0.227 0.000 0.997 396 E CA 1.546 58.094 56.400 0.246 0.000 0.801 396 E CB -0.469 29.372 29.700 0.236 0.000 0.746 396 E HN 0.385 nan 8.360 nan 0.000 0.450 397 F N 0.999 121.035 119.950 0.144 0.000 2.186 397 F HA -0.183 4.344 4.527 -0.001 0.000 0.299 397 F C 2.137 177.974 175.800 0.062 0.000 1.090 397 F CA 1.126 59.195 58.000 0.115 0.000 1.307 397 F CB 0.005 39.088 39.000 0.138 0.000 1.019 397 F HN -0.045 nan 8.300 nan 0.000 0.489 398 M N 0.320 119.941 119.600 0.034 0.000 2.086 398 M HA -0.209 4.271 4.480 -0.000 0.000 0.261 398 M C 1.890 178.114 176.300 -0.127 0.000 1.067 398 M CA 1.599 56.840 55.300 -0.098 0.000 1.116 398 M CB -1.390 31.180 32.600 -0.052 0.000 1.348 398 M HN 0.108 nan 8.290 nan 0.000 0.407 399 D N 0.244 120.622 120.400 -0.037 0.000 2.106 399 D HA -0.199 4.441 4.640 -0.000 0.000 0.191 399 D C 1.930 178.158 176.300 -0.119 0.000 0.997 399 D CA 1.444 55.421 54.000 -0.039 0.000 0.834 399 D CB -0.378 40.434 40.800 0.020 0.000 0.956 399 D HN 0.145 nan 8.370 nan 0.000 0.448 400 K N 0.831 121.131 120.400 -0.168 0.000 2.044 400 K HA -0.106 4.214 4.320 -0.000 0.000 0.210 400 K C 2.242 178.656 176.600 -0.310 0.000 1.049 400 K CA 0.897 57.020 56.287 -0.273 0.000 0.927 400 K CB -0.712 31.601 32.500 -0.312 0.000 0.713 400 K HN 0.138 nan 8.250 nan 0.000 0.443 401 L N -0.684 120.297 121.223 -0.404 0.000 2.042 401 L HA -0.140 4.200 4.340 -0.000 0.000 0.210 401 L C 2.393 179.134 176.870 -0.216 0.000 1.076 401 L CA 1.597 56.216 54.840 -0.368 0.000 0.749 401 L CB -0.870 40.916 42.059 -0.454 0.000 0.893 401 L HN 0.491 nan 8.230 nan 0.000 0.432 402 G N -0.695 108.013 108.800 -0.153 0.000 2.433 402 G HA2 -0.241 3.719 3.960 -0.000 0.000 0.216 402 G HA3 -0.241 3.719 3.960 -0.000 0.000 0.216 402 G C 1.372 176.253 174.900 -0.033 0.000 1.186 402 G CA 0.614 45.683 45.100 -0.051 0.000 0.779 402 G HN 0.395 nan 8.290 nan 0.000 0.543 403 E N 0.631 120.789 120.200 -0.071 0.000 2.070 403 E HA -0.181 4.169 4.350 -0.000 0.000 0.197 403 E C 2.412 178.967 176.600 -0.074 0.000 1.004 403 E CA 1.363 57.724 56.400 -0.064 0.000 0.805 403 E CB -0.262 29.378 29.700 -0.100 0.000 0.744 403 E HN 0.572 nan 8.360 nan 0.000 0.451 404 N N 0.413 119.041 118.700 -0.121 0.000 2.188 404 N HA -0.126 4.614 4.740 -0.000 0.000 0.184 404 N C 1.866 177.303 175.510 -0.121 0.000 1.018 404 N CA 0.273 53.254 53.050 -0.114 0.000 0.858 404 N CB -0.030 38.378 38.487 -0.131 0.000 0.989 404 N HN 0.007 nan 8.380 nan 0.000 0.426 405 L N 1.984 123.115 121.223 -0.154 0.000 2.083 405 L HA -0.102 4.238 4.340 -0.000 0.000 0.209 405 L C 2.085 178.828 176.870 -0.213 0.000 1.083 405 L CA 1.710 56.407 54.840 -0.238 0.000 0.752 405 L CB -0.398 41.491 42.059 -0.284 0.000 0.899 405 L HN 0.004 nan 8.230 nan 0.000 0.433 406 K N -0.682 119.684 120.400 -0.057 0.000 2.026 406 K HA -0.167 4.153 4.320 -0.000 0.000 0.208 406 K C 2.017 178.623 176.600 0.010 0.000 1.048 406 K CA 1.609 57.929 56.287 0.055 0.000 0.929 406 K CB -0.061 32.508 32.500 0.114 0.000 0.713 406 K HN 0.257 nan 8.250 nan 0.000 0.439 407 I N 1.764 122.324 120.570 -0.016 0.000 2.099 407 I HA -0.275 3.895 4.170 -0.000 0.000 0.239 407 I C 2.378 178.488 176.117 -0.012 0.000 1.066 407 I CA 1.456 62.750 61.300 -0.011 0.000 1.324 407 I CB -1.216 36.770 38.000 -0.023 0.000 1.037 407 I HN 0.187 nan 8.210 nan 0.000 0.401 408 K N 1.570 121.944 120.400 -0.043 0.000 2.074 408 K HA -0.155 4.165 4.320 -0.000 0.000 0.209 408 K C 2.054 178.667 176.600 0.022 0.000 1.048 408 K CA 1.651 57.918 56.287 -0.034 0.000 0.926 408 K CB -0.647 31.789 32.500 -0.108 0.000 0.713 408 K HN 0.318 nan 8.250 nan 0.000 0.444 409 L N -0.330 120.886 121.223 -0.012 0.000 2.156 409 L HA -0.004 4.336 4.340 -0.000 0.000 0.208 409 L C 2.433 179.351 176.870 0.081 0.000 1.095 409 L CA 0.930 55.812 54.840 0.070 0.000 0.770 409 L CB -0.547 41.491 42.059 -0.034 0.000 0.914 409 L HN 0.289 nan 8.230 nan 0.000 0.439 410 A N -0.249 122.602 122.820 0.052 0.000 1.933 410 A HA -0.227 4.092 4.320 -0.000 0.000 0.218 410 A C 2.148 179.753 177.584 0.034 0.000 1.175 410 A CA 1.278 53.342 52.037 0.046 0.000 0.628 410 A CB -0.394 18.630 19.000 0.040 0.000 0.814 410 A HN 0.477 nan 8.150 nan 0.000 0.444 411 Q N -0.803 119.021 119.800 0.040 0.000 2.437 411 Q HA 0.009 4.349 4.340 -0.000 0.000 0.210 411 Q C 2.031 178.050 176.000 0.030 0.000 0.972 411 Q CA 0.966 56.791 55.803 0.036 0.000 0.903 411 Q CB -0.241 28.523 28.738 0.044 0.000 0.967 411 Q HN 0.721 nan 8.270 nan 0.000 0.486 412 A N 1.165 124.003 122.820 0.030 0.000 1.920 412 A HA 0.064 4.384 4.320 -0.000 0.000 0.209 412 A C 0.778 178.304 177.584 -0.096 0.000 1.229 412 A CA 0.609 52.605 52.037 -0.068 0.000 0.671 412 A CB 0.397 19.284 19.000 -0.188 0.000 0.886 412 A HN 0.261 nan 8.150 nan 0.000 0.461 413 K N 0.000 120.372 120.400 -0.047 0.000 2.780 413 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 413 K CA 0.000 56.265 56.287 -0.037 0.000 0.838 413 K CB 0.000 32.466 32.500 -0.057 0.000 1.064 413 K HN 0.000 nan 8.250 nan 0.000 0.543