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 1koq_1_B DATA FIRST_RESID 6 DATA SEQUENCE HWGYTGHDSP ESWGNLSEEF RLcSTGKNQS PVNITETVSG KLPAIKVNYK DATA SEQUENCE PSMVDVENNG HTIQVNYPEG GNTLTVNGRT YTLKQFHFHV PSENQIKGRT DATA SEQUENCE FPMEAHFVHL DENKQPLVLA VLYEAGKTNG RLSSIWNVMP MTAGKVKLNQ DATA SEQUENCE PFDASTLLPK RLKYYRFAGS LTTPPcTEGV SWLVLKTYDH IDQAQAEKFT DATA SEQUENCE RAVGSENNRP VQPLNARVVI E 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 6 H HA 0.000 nan 4.556 nan 0.000 0.296 6 H C 0.000 175.498 175.328 0.283 0.000 0.993 6 H CA 0.000 56.147 56.048 0.166 0.000 1.023 6 H CB 0.000 29.814 29.762 0.086 0.000 1.292 7 W N 2.281 123.671 121.300 0.150 0.000 3.032 7 W HA 0.883 5.544 4.660 0.001 0.000 0.341 7 W C -0.062 176.589 176.519 0.220 0.000 1.202 7 W CA -1.243 56.177 57.345 0.124 0.000 1.132 7 W CB 1.195 30.534 29.460 -0.202 0.000 1.465 7 W HN 1.399 nan 8.180 nan 0.000 0.576 8 G N -0.298 108.799 108.800 0.495 0.000 2.664 8 G HA2 0.440 4.401 3.960 0.001 0.000 0.303 8 G HA3 0.440 4.401 3.960 0.001 0.000 0.303 8 G C -1.825 173.241 174.900 0.277 0.000 1.243 8 G CA -0.526 44.746 45.100 0.287 0.000 0.826 8 G HN 0.457 nan 8.290 nan 0.000 0.498 9 Y N 0.072 120.627 120.300 0.425 0.000 2.430 9 Y HA 0.332 4.883 4.550 0.001 0.000 0.248 9 Y C 1.751 177.759 175.900 0.181 0.000 1.108 9 Y CA 0.529 58.820 58.100 0.318 0.000 1.264 9 Y CB 1.037 39.678 38.460 0.301 0.000 1.172 9 Y HN 0.675 nan 8.280 nan 0.000 0.520 10 T N -3.215 111.504 114.554 0.275 0.000 2.724 10 T HA 0.758 5.108 4.350 0.001 0.000 0.274 10 T C 0.763 175.551 174.700 0.146 0.000 0.984 10 T CA -0.275 61.930 62.100 0.176 0.000 1.024 10 T CB 1.486 70.435 68.868 0.136 0.000 1.320 10 T HN 0.482 nan 8.240 nan 0.000 0.555 11 G N 0.706 109.571 108.800 0.107 0.000 2.569 11 G HA2 -0.214 3.747 3.960 0.001 0.000 0.259 11 G HA3 -0.214 3.747 3.960 0.001 0.000 0.259 11 G C 0.232 175.266 174.900 0.223 0.000 1.263 11 G CA 0.572 45.714 45.100 0.069 0.000 0.928 11 G HN 1.056 nan 8.290 nan 0.000 0.572 12 H N 1.328 120.447 119.070 0.082 0.000 2.548 12 H HA 0.227 4.783 4.556 0.001 0.000 0.265 12 H C 0.960 176.359 175.328 0.119 0.000 0.969 12 H CA 1.243 57.340 56.048 0.082 0.000 1.155 12 H CB 0.070 29.873 29.762 0.069 0.000 1.394 12 H HN 0.587 nan 8.280 nan 0.000 0.570 13 D N -0.543 120.020 120.400 0.272 0.000 3.088 13 D HA 0.199 4.840 4.640 0.001 0.000 0.310 13 D C -0.087 176.429 176.300 0.360 0.000 1.351 13 D CA -0.387 53.810 54.000 0.328 0.000 0.921 13 D CB 0.214 41.221 40.800 0.345 0.000 1.045 13 D HN -0.166 nan 8.370 nan 0.000 0.504 14 S N 0.871 116.684 115.700 0.188 0.000 2.669 14 S HA 0.257 4.728 4.470 0.001 0.000 0.270 14 S C -1.429 172.898 174.600 -0.454 0.000 1.225 14 S CA -1.098 57.107 58.200 0.009 0.000 0.991 14 S CB 1.227 64.428 63.200 0.001 0.000 0.987 14 S HN 0.065 nan 8.310 nan 0.000 0.552 15 P HA -0.119 nan 4.420 nan 0.000 0.216 15 P C 0.703 177.473 177.300 -0.884 0.000 1.153 15 P CA 1.146 63.147 63.100 -1.831 0.000 0.858 15 P CB 0.032 31.025 31.700 -1.177 0.000 0.789 16 E N -1.297 118.646 120.200 -0.429 0.000 2.401 16 E HA -0.086 4.265 4.350 0.001 0.000 0.199 16 E C 1.827 178.364 176.600 -0.105 0.000 1.023 16 E CA 0.973 57.250 56.400 -0.204 0.000 0.859 16 E CB -0.653 28.975 29.700 -0.120 0.000 0.780 16 E HN 0.139 nan 8.360 nan 0.000 0.523 17 S N -1.251 114.396 115.700 -0.088 0.000 2.526 17 S HA 0.022 4.493 4.470 0.001 0.000 0.220 17 S C 0.813 175.548 174.600 0.225 0.000 1.017 17 S CA -0.474 57.766 58.200 0.066 0.000 0.930 17 S CB -0.072 63.184 63.200 0.095 0.000 0.856 17 S HN 0.303 nan 8.310 nan 0.000 0.497 18 W N 2.238 123.581 121.300 0.072 0.000 2.277 18 W HA -0.125 4.536 4.660 0.001 0.000 0.327 18 W C 2.450 179.069 176.519 0.166 0.000 1.284 18 W CA 1.249 58.652 57.345 0.097 0.000 1.277 18 W CB -1.507 27.914 29.460 -0.065 0.000 1.141 18 W HN 0.476 nan 8.180 nan 0.000 0.482 19 G N -0.606 108.395 108.800 0.335 0.000 2.470 19 G HA2 -0.242 3.719 3.960 0.001 0.000 0.220 19 G HA3 -0.242 3.719 3.960 0.001 0.000 0.220 19 G C 1.366 176.368 174.900 0.170 0.000 1.121 19 G CA 0.925 46.165 45.100 0.233 0.000 0.766 19 G HN 0.357 nan 8.290 nan 0.000 0.553 20 N N 0.156 118.951 118.700 0.159 0.000 2.422 20 N HA 0.011 4.751 4.740 0.001 0.000 0.181 20 N C 1.837 177.404 175.510 0.096 0.000 1.080 20 N CA 0.550 53.662 53.050 0.104 0.000 0.893 20 N CB 0.226 38.763 38.487 0.084 0.000 0.973 20 N HN 0.438 nan 8.380 nan 0.000 0.456 21 L N -2.231 119.079 121.223 0.146 0.000 2.567 21 L HA 0.351 4.692 4.340 0.001 0.000 0.225 21 L C 0.385 177.218 176.870 -0.060 0.000 1.119 21 L CA 0.341 55.241 54.840 0.101 0.000 0.871 21 L CB 0.316 42.508 42.059 0.221 0.000 1.036 21 L HN -0.205 nan 8.230 nan 0.000 0.459 22 S N -0.164 115.451 115.700 -0.143 0.000 2.560 22 S HA 0.196 4.667 4.470 0.001 0.000 0.283 22 S C 0.579 175.046 174.600 -0.221 0.000 1.141 22 S CA -0.155 57.833 58.200 -0.353 0.000 0.902 22 S CB 0.792 63.399 63.200 -0.990 0.000 1.104 22 S HN 0.437 nan 8.310 nan 0.000 0.454 23 E N 3.263 123.372 120.200 -0.152 0.000 2.209 23 E HA -0.233 4.118 4.350 0.001 0.000 0.196 23 E C 1.159 177.731 176.600 -0.046 0.000 0.993 23 E CA 1.536 57.895 56.400 -0.067 0.000 0.819 23 E CB -0.239 29.430 29.700 -0.051 0.000 0.745 23 E HN 0.853 nan 8.360 nan 0.000 0.477 24 E N -0.349 119.779 120.200 -0.121 0.000 2.274 24 E HA -0.090 4.261 4.350 0.001 0.000 0.194 24 E C 0.607 177.366 176.600 0.266 0.000 0.996 24 E CA 0.424 56.825 56.400 0.003 0.000 0.840 24 E CB 0.055 29.719 29.700 -0.060 0.000 0.772 24 E HN 0.195 nan 8.360 nan 0.000 0.491 25 F N 0.158 120.082 119.950 -0.044 0.000 2.660 25 F HA 0.258 4.786 4.527 0.001 0.000 0.302 25 F C 1.794 177.589 175.800 -0.009 0.000 1.103 25 F CA -0.185 57.778 58.000 -0.062 0.000 1.340 25 F CB -0.265 38.682 39.000 -0.089 0.000 1.048 25 F HN -0.033 nan 8.300 nan 0.000 0.551 26 R N 1.030 121.630 120.500 0.167 0.000 2.170 26 R HA -0.169 4.172 4.340 0.001 0.000 0.242 26 R C 1.931 178.286 176.300 0.091 0.000 1.145 26 R CA 1.085 57.249 56.100 0.107 0.000 0.984 26 R CB -0.886 29.454 30.300 0.066 0.000 0.869 26 R HN 0.270 nan 8.270 nan 0.000 0.455 27 L N -0.399 120.874 121.223 0.084 0.000 2.275 27 L HA -0.101 4.240 4.340 0.001 0.000 0.215 27 L C 1.650 178.558 176.870 0.063 0.000 1.119 27 L CA 1.328 56.204 54.840 0.061 0.000 0.790 27 L CB -0.506 41.581 42.059 0.047 0.000 0.919 27 L HN 0.282 nan 8.230 nan 0.000 0.443 28 c N -1.119 117.530 118.600 0.083 0.000 2.419 28 c HA -0.073 4.498 4.570 0.001 0.000 0.283 28 c C 2.740 176.886 174.090 0.094 0.000 1.373 28 c CA 1.007 57.400 56.329 0.107 0.000 1.781 28 c CB -1.366 41.257 42.510 0.188 0.000 1.886 28 c HN 0.772 nan 8.230 nan 0.000 0.520 29 S N -0.512 115.239 115.700 0.085 0.000 2.506 29 S HA -0.035 4.436 4.470 0.001 0.000 0.219 29 S C 1.416 176.040 174.600 0.041 0.000 1.031 29 S CA 0.923 59.157 58.200 0.058 0.000 0.911 29 S CB -0.601 62.638 63.200 0.064 0.000 0.812 29 S HN 0.668 nan 8.310 nan 0.000 0.497 30 T N -0.859 113.722 114.554 0.044 0.000 3.040 30 T HA 0.382 4.732 4.350 0.001 0.000 0.250 30 T C 1.006 175.725 174.700 0.032 0.000 1.058 30 T CA 0.220 62.341 62.100 0.034 0.000 0.988 30 T CB -0.176 68.713 68.868 0.034 0.000 0.993 30 T HN 0.394 nan 8.240 nan 0.000 0.519 31 G N 1.037 109.858 108.800 0.036 0.000 2.491 31 G HA2 0.398 4.359 3.960 0.001 0.000 0.242 31 G HA3 0.398 4.359 3.960 0.001 0.000 0.242 31 G C 0.507 175.423 174.900 0.028 0.000 1.266 31 G CA -0.644 44.477 45.100 0.035 0.000 0.844 31 G HN 0.129 nan 8.290 nan 0.000 0.571 32 K N 0.663 121.079 120.400 0.028 0.000 2.358 32 K HA 0.065 4.385 4.320 0.001 0.000 0.200 32 K C 0.279 176.895 176.600 0.027 0.000 1.030 32 K CA 0.071 56.371 56.287 0.022 0.000 1.097 32 K CB 0.669 33.181 32.500 0.021 0.000 0.862 32 K HN 0.510 nan 8.250 nan 0.000 0.534 33 N N 1.195 119.919 118.700 0.039 0.000 2.599 33 N HA 0.070 4.810 4.740 0.001 0.000 0.309 33 N C -0.711 174.837 175.510 0.062 0.000 1.743 33 N CA -0.191 52.892 53.050 0.056 0.000 0.918 33 N CB 0.824 39.354 38.487 0.072 0.000 1.339 33 N HN -0.107 nan 8.380 nan 0.000 0.493 34 Q N 0.207 120.029 119.800 0.035 0.000 2.306 34 Q HA 0.417 4.758 4.340 0.001 0.000 0.241 34 Q C -0.185 175.806 176.000 -0.014 0.000 0.948 34 Q CA 0.167 55.987 55.803 0.029 0.000 0.886 34 Q CB 1.583 30.334 28.738 0.021 0.000 1.227 34 Q HN 0.190 nan 8.270 nan 0.000 0.457 35 S N 2.149 117.832 115.700 -0.029 0.000 2.607 35 S HA 0.640 5.111 4.470 0.001 0.000 0.303 35 S C -2.281 172.266 174.600 -0.089 0.000 1.086 35 S CA -1.140 56.958 58.200 -0.170 0.000 0.995 35 S CB 1.870 64.836 63.200 -0.391 0.000 1.084 35 S HN 0.451 nan 8.310 nan 0.000 0.507 36 P HA 0.485 nan 4.420 nan 0.000 0.282 36 P C -0.998 176.175 177.300 -0.212 0.000 1.287 36 P CA -0.435 62.518 63.100 -0.246 0.000 0.792 36 P CB 0.693 32.309 31.700 -0.139 0.000 1.163 37 V N -3.515 116.235 119.914 -0.273 0.000 3.130 37 V HA 0.634 4.754 4.120 0.001 0.000 0.310 37 V C -0.754 175.189 176.094 -0.252 0.000 1.158 37 V CA -1.098 61.028 62.300 -0.290 0.000 1.029 37 V CB 1.653 33.191 31.823 -0.475 0.000 1.057 37 V HN 0.515 nan 8.190 nan 0.000 0.436 38 N N 1.607 120.179 118.700 -0.214 0.000 2.485 38 N HA 0.448 5.188 4.740 0.001 0.000 0.243 38 N C -0.673 174.705 175.510 -0.221 0.000 0.987 38 N CA -0.602 52.348 53.050 -0.166 0.000 0.940 38 N CB 0.439 38.862 38.487 -0.108 0.000 1.122 38 N HN 0.795 nan 8.380 nan 0.000 0.509 39 I N 3.333 123.743 120.570 -0.266 0.000 2.406 39 I HA 0.059 4.230 4.170 0.001 0.000 0.293 39 I C 1.377 177.365 176.117 -0.215 0.000 1.101 39 I CA -0.008 61.096 61.300 -0.327 0.000 1.334 39 I CB 0.406 38.096 38.000 -0.516 0.000 1.421 39 I HN 0.677 nan 8.210 nan 0.000 0.513 40 T N 1.923 116.379 114.554 -0.163 0.000 3.397 40 T HA 0.128 4.479 4.350 0.001 0.000 0.233 40 T C 0.461 175.118 174.700 -0.072 0.000 0.969 40 T CA -0.404 61.639 62.100 -0.096 0.000 1.316 40 T CB -0.149 68.675 68.868 -0.074 0.000 1.175 40 T HN 0.564 nan 8.240 nan 0.000 0.381 41 E N 2.575 122.734 120.200 -0.068 0.000 2.249 41 E HA 0.537 4.887 4.350 0.001 0.000 0.280 41 E C -0.527 176.052 176.600 -0.036 0.000 1.016 41 E CA -0.851 55.526 56.400 -0.039 0.000 0.830 41 E CB 1.215 30.896 29.700 -0.032 0.000 1.081 41 E HN 0.593 nan 8.360 nan 0.000 0.395 42 T N -0.965 113.589 114.554 -0.001 0.000 2.887 42 T HA 0.535 4.886 4.350 0.001 0.000 0.292 42 T C -0.571 174.149 174.700 0.033 0.000 1.087 42 T CA -0.911 61.206 62.100 0.028 0.000 1.009 42 T CB 1.457 70.377 68.868 0.086 0.000 1.203 42 T HN 0.285 nan 8.240 nan 0.000 0.518 43 V N 1.746 121.685 119.914 0.042 0.000 2.448 43 V HA 0.595 4.715 4.120 0.001 0.000 0.295 43 V C 0.422 176.532 176.094 0.028 0.000 1.025 43 V CA -0.814 61.504 62.300 0.030 0.000 0.859 43 V CB 1.543 33.383 31.823 0.028 0.000 0.988 43 V HN 1.109 nan 8.190 nan 0.000 0.431 44 S N 3.754 119.462 115.700 0.014 0.000 2.505 44 S HA 0.675 5.146 4.470 0.001 0.000 0.276 44 S C 0.230 174.823 174.600 -0.012 0.000 1.274 44 S CA 0.289 58.487 58.200 -0.003 0.000 1.053 44 S CB 0.190 63.386 63.200 -0.008 0.000 0.919 44 S HN 1.153 nan 8.310 nan 0.000 0.490 45 G N 3.385 112.168 108.800 -0.029 0.000 2.695 45 G HA2 0.419 4.380 3.960 0.001 0.000 0.290 45 G HA3 0.419 4.380 3.960 0.001 0.000 0.290 45 G C -1.383 173.486 174.900 -0.052 0.000 1.410 45 G CA -0.660 44.422 45.100 -0.029 0.000 0.844 45 G HN 0.540 nan 8.290 nan 0.000 0.478 46 K N 1.503 121.879 120.400 -0.040 0.000 2.183 46 K HA 0.293 4.614 4.320 0.001 0.000 0.272 46 K C -0.052 176.520 176.600 -0.046 0.000 1.113 46 K CA -0.226 56.033 56.287 -0.047 0.000 0.949 46 K CB -0.276 32.207 32.500 -0.030 0.000 1.365 46 K HN 0.365 nan 8.250 nan 0.000 0.420 47 L N 5.115 126.284 121.223 -0.090 0.000 2.395 47 L HA 0.312 4.652 4.340 0.001 0.000 0.269 47 L C -1.727 175.136 176.870 -0.012 0.000 1.133 47 L CA -2.005 52.790 54.840 -0.075 0.000 0.812 47 L CB 0.526 42.424 42.059 -0.269 0.000 1.125 47 L HN 0.390 nan 8.230 nan 0.000 0.452 48 P HA 0.158 nan 4.420 nan 0.000 0.271 48 P C -0.862 176.511 177.300 0.122 0.000 1.218 48 P CA -0.404 62.741 63.100 0.075 0.000 0.780 48 P CB 0.720 32.465 31.700 0.075 0.000 0.901 49 A N 3.097 125.953 122.820 0.060 0.000 2.425 49 A HA 0.324 4.645 4.320 0.001 0.000 0.249 49 A C 0.232 177.829 177.584 0.021 0.000 1.084 49 A CA -0.385 51.685 52.037 0.054 0.000 0.781 49 A CB -0.395 18.607 19.000 0.003 0.000 1.019 49 A HN 0.504 nan 8.150 nan 0.000 0.490 50 I N 1.403 121.968 120.570 -0.007 0.000 2.428 50 I HA 0.227 4.398 4.170 0.001 0.000 0.289 50 I C -0.210 175.830 176.117 -0.130 0.000 1.019 50 I CA -0.253 60.971 61.300 -0.126 0.000 1.351 50 I CB 1.278 39.139 38.000 -0.232 0.000 1.412 50 I HN 0.519 nan 8.210 nan 0.000 0.513 51 K N 5.511 125.827 120.400 -0.140 0.000 2.464 51 K HA 0.392 4.713 4.320 0.001 0.000 0.252 51 K C -0.880 175.610 176.600 -0.185 0.000 1.000 51 K CA -0.344 55.863 56.287 -0.133 0.000 0.951 51 K CB 1.753 34.202 32.500 -0.085 0.000 1.183 51 K HN 0.325 nan 8.250 nan 0.000 0.445 52 V N 3.132 122.893 119.914 -0.256 0.000 2.407 52 V HA 0.415 4.535 4.120 0.001 0.000 0.278 52 V C -0.919 174.994 176.094 -0.301 0.000 1.037 52 V CA -0.505 61.554 62.300 -0.402 0.000 0.900 52 V CB 1.240 32.669 31.823 -0.657 0.000 0.983 52 V HN 0.778 nan 8.190 nan 0.000 0.459 53 N N 5.978 124.557 118.700 -0.202 0.000 2.841 53 N HA 0.343 5.083 4.740 0.001 0.000 0.257 53 N C -1.621 173.988 175.510 0.165 0.000 1.396 53 N CA -0.371 52.660 53.050 -0.032 0.000 0.823 53 N CB 0.235 38.728 38.487 0.010 0.000 1.162 53 N HN 0.558 nan 8.380 nan 0.000 0.503 54 Y N 1.152 121.428 120.300 -0.040 0.000 2.387 54 Y HA 0.499 5.050 4.550 0.001 0.000 0.330 54 Y C 0.620 176.516 175.900 -0.006 0.000 1.133 54 Y CA -1.131 56.955 58.100 -0.023 0.000 1.152 54 Y CB 1.289 39.716 38.460 -0.055 0.000 1.215 54 Y HN 0.339 nan 8.280 nan 0.000 0.466 55 K N 0.986 121.497 120.400 0.185 0.000 2.533 55 K HA 0.643 4.964 4.320 0.001 0.000 0.272 55 K C -3.438 173.224 176.600 0.104 0.000 0.985 55 K CA -2.380 53.973 56.287 0.110 0.000 0.876 55 K CB 1.974 34.530 32.500 0.093 0.000 1.452 55 K HN 0.104 nan 8.250 nan 0.000 0.439 56 P HA 0.075 nan 4.420 nan 0.000 0.262 56 P C -1.171 176.188 177.300 0.099 0.000 1.199 56 P CA 0.265 63.399 63.100 0.056 0.000 0.763 56 P CB 0.723 32.444 31.700 0.036 0.000 0.790 57 S N 2.918 118.697 115.700 0.132 0.000 2.627 57 S HA 0.594 5.065 4.470 0.001 0.000 0.283 57 S C -0.643 173.995 174.600 0.064 0.000 1.127 57 S CA -0.828 57.444 58.200 0.122 0.000 0.863 57 S CB 1.130 64.459 63.200 0.214 0.000 1.121 57 S HN 0.217 nan 8.310 nan 0.000 0.479 58 M N 3.107 122.721 119.600 0.024 0.000 2.077 58 M HA 0.400 4.880 4.480 0.001 0.000 0.348 58 M C -0.167 176.073 176.300 -0.101 0.000 1.252 58 M CA -0.442 54.850 55.300 -0.013 0.000 1.096 58 M CB -0.045 32.555 32.600 0.001 0.000 1.568 58 M HN 0.650 nan 8.290 nan 0.000 0.456 59 V N 1.257 121.082 119.914 -0.149 0.000 3.158 59 V HA 0.851 4.971 4.120 0.001 0.000 0.315 59 V C -0.810 175.176 176.094 -0.180 0.000 1.148 59 V CA -0.928 61.206 62.300 -0.276 0.000 1.042 59 V CB 2.601 34.129 31.823 -0.492 0.000 1.101 59 V HN 0.816 nan 8.190 nan 0.000 0.448 60 D N 0.298 120.578 120.400 -0.199 0.000 2.619 60 D HA 0.566 5.206 4.640 0.001 0.000 0.241 60 D C -0.992 175.205 176.300 -0.173 0.000 1.087 60 D CA -0.471 53.441 54.000 -0.146 0.000 0.851 60 D CB 2.319 43.056 40.800 -0.106 0.000 1.474 60 D HN 0.490 nan 8.370 nan 0.000 0.478 61 V N 0.906 120.731 119.914 -0.148 0.000 2.472 61 V HA 0.430 4.551 4.120 0.001 0.000 0.290 61 V C 0.130 176.146 176.094 -0.131 0.000 1.037 61 V CA -0.530 61.676 62.300 -0.157 0.000 0.908 61 V CB 1.323 33.058 31.823 -0.146 0.000 0.985 61 V HN 0.691 nan 8.190 nan 0.000 0.454 62 E N 3.758 123.881 120.200 -0.129 0.000 2.292 62 E HA 0.343 4.693 4.350 0.001 0.000 0.272 62 E C -1.355 175.172 176.600 -0.122 0.000 0.881 62 E CA -0.783 55.550 56.400 -0.113 0.000 0.754 62 E CB 1.902 31.548 29.700 -0.090 0.000 1.201 62 E HN 0.637 nan 8.360 nan 0.000 0.425 63 N N 3.170 121.789 118.700 -0.136 0.000 2.558 63 N HA 0.112 4.852 4.740 0.001 0.000 0.242 63 N C -0.705 174.720 175.510 -0.142 0.000 0.979 63 N CA -0.326 52.624 53.050 -0.166 0.000 0.931 63 N CB 0.615 38.983 38.487 -0.200 0.000 1.122 63 N HN 0.605 nan 8.380 nan 0.000 0.508 64 N N 2.343 120.971 118.700 -0.120 0.000 2.270 64 N HA 0.203 4.943 4.740 0.001 0.000 0.198 64 N C 1.067 176.463 175.510 -0.190 0.000 1.117 64 N CA 0.220 53.210 53.050 -0.100 0.000 0.845 64 N CB 0.497 38.973 38.487 -0.019 0.000 0.980 64 N HN 0.567 nan 8.380 nan 0.000 0.486 65 G N -0.140 108.501 108.800 -0.265 0.000 2.217 65 G HA2 -0.302 3.658 3.960 0.001 0.000 0.246 65 G HA3 -0.302 3.658 3.960 0.001 0.000 0.246 65 G C 0.660 175.217 174.900 -0.571 0.000 0.990 65 G CA 0.498 45.335 45.100 -0.438 0.000 0.627 65 G HN 0.548 nan 8.290 nan 0.000 0.522 66 H N -0.775 118.221 119.070 -0.123 0.000 3.255 66 H HA 0.347 4.904 4.556 0.001 0.000 0.256 66 H C 1.027 176.385 175.328 0.049 0.000 1.049 66 H CA 1.327 57.384 56.048 0.014 0.000 1.202 66 H CB 1.506 31.276 29.762 0.014 0.000 1.497 66 H HN 0.496 nan 8.280 nan 0.000 0.503 67 T N 0.293 114.878 114.554 0.052 0.000 2.700 67 T HA 0.328 4.679 4.350 0.001 0.000 0.307 67 T C -1.816 172.858 174.700 -0.042 0.000 1.580 67 T CA -0.620 61.513 62.100 0.055 0.000 0.992 67 T CB 1.069 70.007 68.868 0.118 0.000 1.577 67 T HN -0.095 nan 8.240 nan 0.000 0.496 68 I N 3.151 123.775 120.570 0.090 0.000 2.330 68 I HA 0.442 4.612 4.170 0.001 0.000 0.289 68 I C 0.170 176.383 176.117 0.161 0.000 1.001 68 I CA -0.292 61.023 61.300 0.026 0.000 1.193 68 I CB 1.088 39.058 38.000 -0.050 0.000 1.345 68 I HN 0.670 nan 8.210 nan 0.000 0.461 69 Q N 5.182 124.988 119.800 0.010 0.000 2.337 69 Q HA 0.560 4.900 4.340 0.001 0.000 0.266 69 Q C -1.552 174.334 176.000 -0.190 0.000 1.023 69 Q CA -0.590 55.185 55.803 -0.047 0.000 0.829 69 Q CB 2.583 31.301 28.738 -0.033 0.000 1.306 69 Q HN 0.454 nan 8.270 nan 0.000 0.449 70 V N 4.974 124.639 119.914 -0.415 0.000 2.311 70 V HA 0.312 4.432 4.120 0.001 0.000 0.275 70 V C -0.316 175.566 176.094 -0.353 0.000 1.022 70 V CA -0.826 61.142 62.300 -0.553 0.000 0.830 70 V CB 1.063 32.191 31.823 -1.157 0.000 1.012 70 V HN 0.753 nan 8.190 nan 0.000 0.452 71 N N 3.406 121.975 118.700 -0.218 0.000 2.508 71 N HA 0.421 5.161 4.740 0.001 0.000 0.285 71 N C -1.173 174.265 175.510 -0.120 0.000 1.144 71 N CA -0.282 52.724 53.050 -0.073 0.000 0.978 71 N CB 1.676 40.128 38.487 -0.058 0.000 1.180 71 N HN 0.514 nan 8.380 nan 0.000 0.484 72 Y N 1.163 121.442 120.300 -0.036 0.000 2.555 72 Y HA 0.271 4.821 4.550 0.001 0.000 0.326 72 Y C -1.247 174.652 175.900 -0.002 0.000 0.984 72 Y CA -1.502 56.596 58.100 -0.005 0.000 1.298 72 Y CB 1.395 39.857 38.460 0.004 0.000 1.094 72 Y HN 0.459 nan 8.280 nan 0.000 0.500 73 P HA -0.079 nan 4.420 nan 0.000 0.221 73 P C -0.362 176.983 177.300 0.074 0.000 1.150 73 P CA 0.970 64.106 63.100 0.059 0.000 0.800 73 P CB 0.878 32.590 31.700 0.020 0.000 0.787 74 E N -0.226 120.033 120.200 0.098 0.000 2.222 74 E HA 0.494 4.845 4.350 0.001 0.000 0.272 74 E C 0.633 177.304 176.600 0.119 0.000 0.982 74 E CA -0.904 55.552 56.400 0.092 0.000 0.842 74 E CB 1.029 30.778 29.700 0.081 0.000 1.144 74 E HN -0.019 nan 8.360 nan 0.000 0.397 75 G N -0.529 108.321 108.800 0.084 0.000 2.535 75 G HA2 0.450 4.411 3.960 0.001 0.000 0.282 75 G HA3 0.450 4.411 3.960 0.001 0.000 0.282 75 G C 0.627 175.576 174.900 0.082 0.000 1.350 75 G CA 0.002 45.146 45.100 0.073 0.000 1.039 75 G HN 0.709 nan 8.290 nan 0.000 0.509 76 G N -1.420 107.421 108.800 0.068 0.000 2.316 76 G HA2 -0.217 3.744 3.960 0.001 0.000 0.203 76 G HA3 -0.217 3.744 3.960 0.001 0.000 0.203 76 G C 0.270 175.221 174.900 0.086 0.000 0.999 76 G CA -0.040 45.105 45.100 0.075 0.000 0.649 76 G HN 0.683 nan 8.290 nan 0.000 0.489 77 N N 2.117 120.855 118.700 0.062 0.000 2.457 77 N HA 0.508 5.248 4.740 0.001 0.000 0.250 77 N C -0.263 175.334 175.510 0.146 0.000 0.982 77 N CA 0.737 53.831 53.050 0.074 0.000 0.941 77 N CB 1.659 40.023 38.487 -0.206 0.000 1.120 77 N HN 0.584 nan 8.380 nan 0.000 0.505 78 T N -0.534 114.170 114.554 0.250 0.000 2.906 78 T HA 0.639 4.989 4.350 0.001 0.000 0.295 78 T C -0.514 174.308 174.700 0.203 0.000 1.075 78 T CA -0.860 61.381 62.100 0.235 0.000 1.005 78 T CB 2.006 70.946 68.868 0.119 0.000 1.136 78 T HN 0.301 nan 8.240 nan 0.000 0.498 79 L N 1.127 122.444 121.223 0.157 0.000 2.409 79 L HA 0.704 5.045 4.340 0.001 0.000 0.272 79 L C -1.092 175.784 176.870 0.010 0.000 0.980 79 L CA -0.352 54.460 54.840 -0.046 0.000 0.826 79 L CB 2.122 44.010 42.059 -0.285 0.000 1.268 79 L HN 0.923 nan 8.230 nan 0.000 0.407 80 T N 4.158 118.686 114.554 -0.043 0.000 2.792 80 T HA 0.523 4.874 4.350 0.001 0.000 0.280 80 T C -1.159 173.521 174.700 -0.032 0.000 0.990 80 T CA -0.380 61.718 62.100 -0.003 0.000 0.960 80 T CB 1.794 70.650 68.868 -0.020 0.000 0.939 80 T HN 0.382 nan 8.240 nan 0.000 0.439 81 V N 4.925 124.852 119.914 0.021 0.000 2.612 81 V HA 0.479 4.600 4.120 0.001 0.000 0.301 81 V C -0.729 175.386 176.094 0.035 0.000 1.059 81 V CA -0.667 61.629 62.300 -0.006 0.000 0.886 81 V CB 1.270 33.046 31.823 -0.078 0.000 1.007 81 V HN 0.913 nan 8.190 nan 0.000 0.426 82 N N 4.760 123.471 118.700 0.018 0.000 2.727 82 N HA -0.172 4.569 4.740 0.001 0.000 0.251 82 N C 1.125 176.639 175.510 0.007 0.000 1.040 82 N CA 1.969 55.030 53.050 0.019 0.000 0.712 82 N CB -1.138 37.368 38.487 0.032 0.000 0.912 82 N HN 1.934 nan 8.380 nan 0.000 0.545 83 G N -1.054 107.743 108.800 -0.005 0.000 2.228 83 G HA2 -0.393 3.568 3.960 0.001 0.000 0.270 83 G HA3 -0.393 3.568 3.960 0.001 0.000 0.270 83 G C 0.288 175.164 174.900 -0.039 0.000 0.976 83 G CA 0.900 45.989 45.100 -0.019 0.000 0.636 83 G HN 0.596 nan 8.290 nan 0.000 0.542 84 R N 0.568 121.047 120.500 -0.035 0.000 2.349 84 R HA 0.537 4.878 4.340 0.001 0.000 0.299 84 R C -0.590 175.626 176.300 -0.141 0.000 1.027 84 R CA -0.062 55.965 56.100 -0.122 0.000 0.958 84 R CB 1.067 31.291 30.300 -0.127 0.000 1.047 84 R HN 0.131 nan 8.270 nan 0.000 0.468 85 T N 3.497 117.902 114.554 -0.249 0.000 2.770 85 T HA 0.369 4.720 4.350 0.001 0.000 0.283 85 T C -1.101 173.436 174.700 -0.272 0.000 0.988 85 T CA -0.456 61.553 62.100 -0.151 0.000 0.957 85 T CB 0.422 69.246 68.868 -0.074 0.000 0.930 85 T HN 0.278 nan 8.240 nan 0.000 0.443 86 Y N 1.141 121.431 120.300 -0.017 0.000 2.409 86 Y HA 0.476 5.026 4.550 0.001 0.000 0.339 86 Y C 0.969 176.947 175.900 0.129 0.000 1.033 86 Y CA -0.960 57.161 58.100 0.035 0.000 1.094 86 Y CB 1.488 39.942 38.460 -0.010 0.000 1.210 86 Y HN 0.434 nan 8.280 nan 0.000 0.456 87 T N 4.548 119.249 114.554 0.244 0.000 2.767 87 T HA 0.262 4.612 4.350 0.001 0.000 0.284 87 T C -0.586 174.165 174.700 0.084 0.000 0.973 87 T CA -0.595 61.599 62.100 0.157 0.000 0.996 87 T CB 0.568 69.478 68.868 0.071 0.000 0.927 87 T HN 0.404 nan 8.240 nan 0.000 0.456 88 L N 4.535 125.717 121.223 -0.069 0.000 2.534 88 L HA 0.207 4.548 4.340 0.001 0.000 0.271 88 L C 1.098 177.776 176.870 -0.321 0.000 1.178 88 L CA 0.625 55.190 54.840 -0.458 0.000 0.907 88 L CB 0.232 41.859 42.059 -0.718 0.000 1.164 88 L HN 0.450 nan 8.230 nan 0.000 0.482 89 K N 3.107 123.383 120.400 -0.207 0.000 2.244 89 K HA 0.170 4.490 4.320 0.001 0.000 0.200 89 K C -0.123 176.514 176.600 0.061 0.000 1.052 89 K CA 0.584 56.850 56.287 -0.035 0.000 0.980 89 K CB 0.268 32.769 32.500 0.002 0.000 0.838 89 K HN 0.881 nan 8.250 nan 0.000 0.481 90 Q N -0.828 118.987 119.800 0.025 0.000 2.848 90 Q HA 0.445 4.786 4.340 0.001 0.000 0.288 90 Q C -1.202 174.858 176.000 0.100 0.000 0.907 90 Q CA -1.076 54.800 55.803 0.121 0.000 0.792 90 Q CB 0.634 29.420 28.738 0.080 0.000 1.534 90 Q HN -0.020 nan 8.270 nan 0.000 0.419 91 F N -1.089 118.822 119.950 -0.065 0.000 2.588 91 F HA 0.919 5.447 4.527 0.001 0.000 0.310 91 F C -0.888 174.703 175.800 -0.349 0.000 1.082 91 F CA -0.611 57.137 58.000 -0.420 0.000 0.929 91 F CB 1.936 40.371 39.000 -0.942 0.000 1.254 91 F HN 0.860 nan 8.300 nan 0.000 0.455 92 H N 0.025 118.909 119.070 -0.310 0.000 2.943 92 H HA 0.682 5.239 4.556 0.001 0.000 0.323 92 H C -2.152 172.830 175.328 -0.578 0.000 1.296 92 H CA -1.193 54.666 56.048 -0.315 0.000 1.155 92 H CB 1.972 31.690 29.762 -0.072 0.000 1.882 92 H HN 0.649 nan 8.280 nan 0.000 0.553 93 F N -0.458 119.539 119.950 0.079 0.000 2.611 93 F HA 0.506 5.034 4.527 0.001 0.000 0.324 93 F C 0.091 175.651 175.800 -0.401 0.000 1.061 93 F CA -0.715 57.179 58.000 -0.177 0.000 0.954 93 F CB 1.886 40.708 39.000 -0.296 0.000 1.301 93 F HN 0.414 nan 8.300 nan 0.000 0.482 94 H N 0.366 119.406 119.070 -0.049 0.000 2.771 94 H HA 0.658 5.215 4.556 0.001 0.000 0.361 94 H C -1.516 173.722 175.328 -0.150 0.000 1.108 94 H CA -0.670 55.358 56.048 -0.033 0.000 1.201 94 H CB 2.475 32.258 29.762 0.035 0.000 1.681 94 H HN 0.333 nan 8.280 nan 0.000 0.534 95 V N 5.765 125.692 119.914 0.022 0.000 2.488 95 V HA 0.217 4.338 4.120 0.001 0.000 0.293 95 V C -2.095 174.066 176.094 0.113 0.000 1.027 95 V CA -1.339 60.979 62.300 0.031 0.000 0.862 95 V CB 2.318 34.148 31.823 0.013 0.000 1.008 95 V HN 0.596 nan 8.190 nan 0.000 0.428 96 P HA 0.257 nan 4.420 nan 0.000 0.302 96 P C 0.041 177.421 177.300 0.134 0.000 1.307 96 P CA -0.266 62.895 63.100 0.101 0.000 0.754 96 P CB 0.746 32.498 31.700 0.086 0.000 1.298 97 S N -1.295 114.503 115.700 0.164 0.000 2.576 97 S HA 0.022 4.493 4.470 0.001 0.000 0.272 97 S C 1.032 175.710 174.600 0.129 0.000 1.352 97 S CA 0.031 58.338 58.200 0.179 0.000 1.021 97 S CB 0.054 63.402 63.200 0.247 0.000 0.887 97 S HN 0.427 nan 8.310 nan 0.000 0.542 98 E N 1.213 121.471 120.200 0.096 0.000 2.099 98 E HA 0.063 4.414 4.350 0.001 0.000 0.191 98 E C 0.255 176.885 176.600 0.050 0.000 0.962 98 E CA 0.084 56.513 56.400 0.049 0.000 0.826 98 E CB -0.037 29.656 29.700 -0.012 0.000 0.788 98 E HN 0.633 nan 8.360 nan 0.000 0.461 99 N N 1.760 120.507 118.700 0.080 0.000 2.503 99 N HA 0.123 4.864 4.740 0.001 0.000 0.267 99 N C -0.345 175.211 175.510 0.077 0.000 1.214 99 N CA 0.418 53.487 53.050 0.032 0.000 0.959 99 N CB 1.189 39.713 38.487 0.061 0.000 1.142 99 N HN 0.096 nan 8.380 nan 0.000 0.455 100 Q N 0.548 120.366 119.800 0.030 0.000 2.451 100 Q HA 0.591 4.931 4.340 0.001 0.000 0.281 100 Q C -0.768 175.260 176.000 0.046 0.000 1.099 100 Q CA -0.621 55.238 55.803 0.092 0.000 0.806 100 Q CB 2.509 31.267 28.738 0.033 0.000 1.419 100 Q HN 0.462 nan 8.270 nan 0.000 0.427 101 I N 2.076 122.734 120.570 0.147 0.000 2.420 101 I HA 0.224 4.395 4.170 0.001 0.000 0.282 101 I C -0.540 175.615 176.117 0.064 0.000 1.019 101 I CA -0.472 60.880 61.300 0.086 0.000 1.130 101 I CB 1.056 39.203 38.000 0.246 0.000 1.262 101 I HN 0.647 nan 8.210 nan 0.000 0.454 102 K N 4.533 124.927 120.400 -0.009 0.000 3.096 102 K HA -0.230 4.090 4.320 0.001 0.000 0.266 102 K C 0.903 177.495 176.600 -0.014 0.000 1.043 102 K CA 0.615 56.896 56.287 -0.010 0.000 0.758 102 K CB -1.395 31.115 32.500 0.017 0.000 1.260 102 K HN 1.195 nan 8.250 nan 0.000 0.481 103 G N 0.288 109.075 108.800 -0.022 0.000 2.205 103 G HA2 -0.396 3.565 3.960 0.001 0.000 0.261 103 G HA3 -0.396 3.565 3.960 0.001 0.000 0.261 103 G C 0.071 174.949 174.900 -0.036 0.000 0.980 103 G CA 0.543 45.626 45.100 -0.028 0.000 0.632 103 G HN 0.472 nan 8.290 nan 0.000 0.533 104 R N 1.364 121.841 120.500 -0.039 0.000 2.216 104 R HA 0.484 4.824 4.340 0.001 0.000 0.332 104 R C -0.435 175.795 176.300 -0.115 0.000 1.056 104 R CA 0.097 56.117 56.100 -0.134 0.000 0.901 104 R CB 0.268 30.424 30.300 -0.240 0.000 1.039 104 R HN 0.109 nan 8.270 nan 0.000 0.456 105 T N 5.367 119.844 114.554 -0.129 0.000 2.806 105 T HA 0.297 4.648 4.350 0.001 0.000 0.290 105 T C -0.525 174.089 174.700 -0.144 0.000 0.966 105 T CA -0.033 62.058 62.100 -0.015 0.000 1.060 105 T CB 0.316 69.186 68.868 0.004 0.000 0.927 105 T HN 0.285 nan 8.240 nan 0.000 0.485 106 F N 3.142 123.081 119.950 -0.017 0.000 2.403 106 F HA 0.372 4.899 4.527 0.001 0.000 0.326 106 F C -1.338 174.479 175.800 0.029 0.000 1.081 106 F CA -2.366 55.624 58.000 -0.016 0.000 1.041 106 F CB 0.646 39.624 39.000 -0.035 0.000 1.234 106 F HN 0.386 nan 8.300 nan 0.000 0.503 107 P HA -0.142 nan 4.420 nan 0.000 0.216 107 P C -0.168 177.210 177.300 0.129 0.000 1.150 107 P CA 1.622 64.801 63.100 0.131 0.000 0.843 107 P CB 0.357 32.132 31.700 0.125 0.000 0.787 108 M N -2.233 117.490 119.600 0.205 0.000 2.644 108 M HA 0.357 4.838 4.480 0.001 0.000 0.273 108 M C -1.888 174.625 176.300 0.355 0.000 1.253 108 M CA -0.722 54.667 55.300 0.148 0.000 0.852 108 M CB 2.846 35.383 32.600 -0.106 0.000 1.708 108 M HN -0.383 nan 8.290 nan 0.000 0.471 109 E N 1.541 121.920 120.200 0.299 0.000 2.321 109 E HA 0.738 5.089 4.350 0.001 0.000 0.278 109 E C -2.093 174.646 176.600 0.232 0.000 0.902 109 E CA -0.696 55.892 56.400 0.314 0.000 0.758 109 E CB 2.256 32.061 29.700 0.176 0.000 1.213 109 E HN 0.782 nan 8.360 nan 0.000 0.426 110 A N 4.012 127.006 122.820 0.290 0.000 2.317 110 A HA 0.539 4.860 4.320 0.001 0.000 0.327 110 A C -1.316 176.230 177.584 -0.063 0.000 1.178 110 A CA -0.454 51.551 52.037 -0.053 0.000 0.817 110 A CB 0.571 19.629 19.000 0.097 0.000 1.189 110 A HN 0.757 nan 8.150 nan 0.000 0.489 111 H N 0.936 119.763 119.070 -0.405 0.000 2.646 111 H HA 0.405 4.962 4.556 0.001 0.000 0.328 111 H C -1.622 173.415 175.328 -0.484 0.000 0.998 111 H CA -0.383 55.467 56.048 -0.330 0.000 1.225 111 H CB 1.355 30.896 29.762 -0.369 0.000 1.457 111 H HN 0.576 nan 8.280 nan 0.000 0.505 112 F N 3.165 123.108 119.950 -0.012 0.000 2.334 112 F HA 0.196 4.724 4.527 0.001 0.000 0.367 112 F C -0.001 175.765 175.800 -0.058 0.000 1.115 112 F CA -0.778 57.213 58.000 -0.015 0.000 1.116 112 F CB 0.854 39.900 39.000 0.077 0.000 1.230 112 F HN 0.233 nan 8.300 nan 0.000 0.484 113 V N 4.286 124.195 119.914 -0.009 0.000 2.406 113 V HA 0.260 4.380 4.120 0.001 0.000 0.272 113 V C -0.242 175.770 176.094 -0.137 0.000 1.043 113 V CA -0.543 61.742 62.300 -0.025 0.000 0.915 113 V CB 0.164 32.007 31.823 0.032 0.000 0.988 113 V HN 0.631 nan 8.190 nan 0.000 0.466 114 H N 4.134 123.181 119.070 -0.038 0.000 2.710 114 H HA 0.874 5.431 4.556 0.001 0.000 0.361 114 H C -0.946 174.426 175.328 0.074 0.000 1.175 114 H CA -0.884 55.179 56.048 0.024 0.000 1.206 114 H CB 1.666 31.440 29.762 0.021 0.000 1.750 114 H HN 0.431 nan 8.280 nan 0.000 0.553 115 L N 1.869 123.262 121.223 0.282 0.000 2.482 115 L HA 0.265 4.605 4.340 0.001 0.000 0.263 115 L C -0.720 176.256 176.870 0.176 0.000 0.957 115 L CA -0.727 54.242 54.840 0.215 0.000 0.836 115 L CB 1.751 43.871 42.059 0.102 0.000 1.324 115 L HN 0.851 nan 8.230 nan 0.000 0.406 116 D N 0.631 121.072 120.400 0.069 0.000 2.539 116 D HA 0.150 4.791 4.640 0.001 0.000 0.276 116 D C 0.879 177.125 176.300 -0.089 0.000 1.206 116 D CA -0.144 53.749 54.000 -0.179 0.000 1.081 116 D CB 0.422 40.900 40.800 -0.537 0.000 1.142 116 D HN 0.675 nan 8.370 nan 0.000 0.595 117 E N -0.584 119.546 120.200 -0.116 0.000 2.160 117 E HA -0.237 4.114 4.350 0.001 0.000 0.195 117 E C 0.551 177.126 176.600 -0.042 0.000 0.991 117 E CA 1.039 57.400 56.400 -0.065 0.000 0.810 117 E CB -0.443 29.216 29.700 -0.070 0.000 0.742 117 E HN 0.280 nan 8.360 nan 0.000 0.466 118 N N 0.653 119.324 118.700 -0.048 0.000 2.276 118 N HA 0.038 4.778 4.740 0.001 0.000 0.212 118 N C -0.431 175.078 175.510 -0.002 0.000 1.127 118 N CA 0.139 53.176 53.050 -0.022 0.000 0.834 118 N CB 0.701 39.173 38.487 -0.024 0.000 1.014 118 N HN 0.062 nan 8.380 nan 0.000 0.491 119 K N 0.037 120.440 120.400 0.006 0.000 3.209 119 K HA -0.148 4.172 4.320 0.001 0.000 0.289 119 K C -0.499 176.129 176.600 0.046 0.000 1.191 119 K CA 0.611 56.914 56.287 0.028 0.000 0.851 119 K CB -1.613 30.900 32.500 0.022 0.000 1.242 119 K HN 0.367 nan 8.250 nan 0.000 0.480 120 Q N 0.523 120.360 119.800 0.062 0.000 2.295 120 Q HA 0.268 4.609 4.340 0.001 0.000 0.259 120 Q C -2.269 173.822 176.000 0.152 0.000 0.976 120 Q CA -1.830 54.030 55.803 0.095 0.000 0.923 120 Q CB 0.719 29.524 28.738 0.111 0.000 1.185 120 Q HN 0.051 nan 8.270 nan 0.000 0.410 121 P HA 0.280 nan 4.420 nan 0.000 0.279 121 P C -0.792 176.445 177.300 -0.104 0.000 1.239 121 P CA -0.397 62.712 63.100 0.014 0.000 0.789 121 P CB 0.697 32.378 31.700 -0.031 0.000 0.933 122 L N 3.459 124.559 121.223 -0.205 0.000 2.406 122 L HA 0.526 4.867 4.340 0.001 0.000 0.272 122 L C -1.426 175.205 176.870 -0.397 0.000 0.980 122 L CA -0.818 53.739 54.840 -0.473 0.000 0.831 122 L CB 1.736 43.196 42.059 -0.998 0.000 1.253 122 L HN 0.018 nan 8.230 nan 0.000 0.406 123 V N 5.615 125.153 119.914 -0.627 0.000 2.384 123 V HA 0.393 4.513 4.120 0.001 0.000 0.287 123 V C -0.355 175.446 176.094 -0.489 0.000 1.020 123 V CA -0.536 61.367 62.300 -0.662 0.000 0.850 123 V CB 1.614 32.590 31.823 -1.412 0.000 0.987 123 V HN 0.578 nan 8.190 nan 0.000 0.436 124 L N 5.432 126.564 121.223 -0.152 0.000 2.282 124 L HA 0.858 5.198 4.340 0.001 0.000 0.288 124 L C 0.238 177.215 176.870 0.178 0.000 1.033 124 L CA 0.001 54.815 54.840 -0.044 0.000 0.807 124 L CB 1.069 43.106 42.059 -0.036 0.000 1.209 124 L HN 0.735 nan 8.230 nan 0.000 0.423 125 A N 5.114 128.065 122.820 0.217 0.000 2.330 125 A HA 0.802 5.123 4.320 0.001 0.000 0.327 125 A C -1.232 176.513 177.584 0.269 0.000 1.155 125 A CA -0.554 51.712 52.037 0.381 0.000 0.803 125 A CB 1.385 20.709 19.000 0.541 0.000 1.208 125 A HN 0.516 nan 8.150 nan 0.000 0.477 126 V N 3.506 123.571 119.914 0.252 0.000 2.487 126 V HA 0.405 4.526 4.120 0.001 0.000 0.298 126 V C -0.300 175.765 176.094 -0.048 0.000 1.028 126 V CA -0.320 62.014 62.300 0.055 0.000 0.860 126 V CB 1.364 33.189 31.823 0.005 0.000 0.991 126 V HN 0.802 nan 8.190 nan 0.000 0.427 127 L N 4.707 125.837 121.223 -0.154 0.000 2.322 127 L HA 0.595 4.936 4.340 0.001 0.000 0.279 127 L C -1.165 175.525 176.870 -0.299 0.000 1.036 127 L CA -0.547 54.132 54.840 -0.268 0.000 0.807 127 L CB 1.394 43.000 42.059 -0.754 0.000 1.226 127 L HN 0.532 nan 8.230 nan 0.000 0.433 128 Y N 0.742 121.059 120.300 0.028 0.000 2.393 128 Y HA 0.401 4.951 4.550 0.001 0.000 0.341 128 Y C 0.084 176.140 175.900 0.259 0.000 0.988 128 Y CA -0.772 57.415 58.100 0.145 0.000 1.078 128 Y CB 1.574 40.103 38.460 0.114 0.000 1.203 128 Y HN 0.501 nan 8.280 nan 0.000 0.453 129 E N 1.104 121.546 120.200 0.404 0.000 2.250 129 E HA 0.694 5.045 4.350 0.001 0.000 0.265 129 E C -0.813 175.936 176.600 0.248 0.000 1.033 129 E CA -1.135 55.451 56.400 0.311 0.000 0.888 129 E CB 1.305 31.174 29.700 0.283 0.000 1.151 129 E HN 0.711 nan 8.360 nan 0.000 0.412 130 A N 1.014 123.922 122.820 0.147 0.000 2.409 130 A HA 0.583 4.904 4.320 0.001 0.000 0.267 130 A C 0.215 177.856 177.584 0.095 0.000 1.127 130 A CA 0.609 52.711 52.037 0.108 0.000 0.795 130 A CB 0.286 19.319 19.000 0.056 0.000 1.061 130 A HN 0.652 nan 8.150 nan 0.000 0.502 131 G N 1.901 110.755 108.800 0.091 0.000 2.694 131 G HA2 0.464 4.424 3.960 0.001 0.000 0.246 131 G HA3 0.464 4.424 3.960 0.001 0.000 0.246 131 G C -0.512 174.375 174.900 -0.022 0.000 1.205 131 G CA -0.280 44.824 45.100 0.006 0.000 0.891 131 G HN 0.927 nan 8.290 nan 0.000 0.515 132 K N -0.033 120.273 120.400 -0.157 0.000 2.187 132 K HA 0.434 4.755 4.320 0.001 0.000 0.247 132 K C -0.332 176.311 176.600 0.073 0.000 1.019 132 K CA -0.010 56.227 56.287 -0.084 0.000 0.893 132 K CB 0.028 32.434 32.500 -0.157 0.000 1.025 132 K HN 0.233 nan 8.250 nan 0.000 0.500 133 T N 1.508 116.102 114.554 0.066 0.000 2.902 133 T HA -0.039 4.312 4.350 0.001 0.000 0.301 133 T C 0.053 174.826 174.700 0.120 0.000 1.012 133 T CA -0.005 62.136 62.100 0.069 0.000 1.151 133 T CB -0.121 68.767 68.868 0.033 0.000 0.946 133 T HN 0.582 nan 8.240 nan 0.000 0.542 134 N N 1.869 120.590 118.700 0.036 0.000 2.439 134 N HA 0.311 5.051 4.740 0.001 0.000 0.243 134 N C 1.393 176.862 175.510 -0.069 0.000 1.088 134 N CA -0.392 52.637 53.050 -0.034 0.000 0.940 134 N CB 0.236 38.612 38.487 -0.185 0.000 1.180 134 N HN 0.735 nan 8.380 nan 0.000 0.505 135 G N 2.418 111.224 108.800 0.010 0.000 2.484 135 G HA2 -0.159 3.801 3.960 0.001 0.000 0.218 135 G HA3 -0.159 3.801 3.960 0.001 0.000 0.218 135 G C 1.392 176.316 174.900 0.040 0.000 1.130 135 G CA 0.242 45.355 45.100 0.022 0.000 0.784 135 G HN 0.544 nan 8.290 nan 0.000 0.543 136 R N -0.597 119.929 120.500 0.043 0.000 2.276 136 R HA 0.276 4.617 4.340 0.001 0.000 0.203 136 R C 1.902 178.311 176.300 0.183 0.000 1.017 136 R CA 0.197 56.368 56.100 0.119 0.000 1.010 136 R CB -0.067 30.296 30.300 0.105 0.000 0.900 136 R HN 0.313 nan 8.270 nan 0.000 0.469 137 L N -0.445 120.775 121.223 -0.005 0.000 2.554 137 L HA 0.085 4.426 4.340 0.001 0.000 0.225 137 L C 1.655 178.475 176.870 -0.082 0.000 1.104 137 L CA 0.157 54.908 54.840 -0.148 0.000 0.866 137 L CB 0.185 41.817 42.059 -0.711 0.000 1.047 137 L HN 0.110 nan 8.230 nan 0.000 0.468 138 S N 0.390 116.077 115.700 -0.022 0.000 2.372 138 S HA -0.249 4.221 4.470 0.001 0.000 0.227 138 S C 2.209 176.900 174.600 0.152 0.000 1.044 138 S CA 1.934 60.175 58.200 0.069 0.000 1.050 138 S CB -0.311 62.924 63.200 0.059 0.000 0.901 138 S HN 0.662 nan 8.310 nan 0.000 0.447 139 S N 1.929 117.723 115.700 0.156 0.000 2.359 139 S HA -0.098 4.373 4.470 0.001 0.000 0.224 139 S C 1.819 176.489 174.600 0.116 0.000 1.035 139 S CA 1.369 59.656 58.200 0.145 0.000 1.018 139 S CB -0.825 62.494 63.200 0.198 0.000 0.876 139 S HN 0.504 nan 8.310 nan 0.000 0.448 140 I N -0.343 120.300 120.570 0.122 0.000 2.252 140 I HA -0.096 4.075 4.170 0.001 0.000 0.245 140 I C 2.604 178.848 176.117 0.212 0.000 1.102 140 I CA 1.237 62.608 61.300 0.118 0.000 1.385 140 I CB -0.392 37.708 38.000 0.167 0.000 1.064 140 I HN 0.388 nan 8.210 nan 0.000 0.414 141 W N 1.440 122.693 121.300 -0.078 0.000 2.374 141 W HA -0.197 4.463 4.660 0.001 0.000 0.288 141 W C 2.379 178.867 176.519 -0.052 0.000 1.218 141 W CA 0.613 57.914 57.345 -0.073 0.000 1.245 141 W CB -0.330 29.089 29.460 -0.068 0.000 1.126 141 W HN 0.265 nan 8.180 nan 0.000 0.545 142 N N 0.454 119.253 118.700 0.166 0.000 2.106 142 N HA -0.155 4.585 4.740 0.001 0.000 0.188 142 N C 1.649 177.164 175.510 0.009 0.000 1.029 142 N CA 2.133 55.228 53.050 0.075 0.000 0.848 142 N CB -0.961 37.571 38.487 0.074 0.000 1.007 142 N HN 0.122 nan 8.380 nan 0.000 0.423 143 V N -1.101 118.810 119.914 -0.005 0.000 3.646 143 V HA 0.242 4.363 4.120 0.001 0.000 0.277 143 V C 0.966 177.005 176.094 -0.091 0.000 1.274 143 V CA -0.110 62.165 62.300 -0.042 0.000 1.164 143 V CB -0.850 30.952 31.823 -0.035 0.000 0.926 143 V HN 0.145 nan 8.190 nan 0.000 0.442 144 M N 3.132 122.652 119.600 -0.133 0.000 2.611 144 M HA 0.209 4.689 4.480 0.001 0.000 0.361 144 M C -2.214 173.964 176.300 -0.204 0.000 1.761 144 M CA -0.947 54.218 55.300 -0.224 0.000 1.145 144 M CB 0.234 32.603 32.600 -0.384 0.000 2.121 144 M HN 0.138 nan 8.290 nan 0.000 0.465 145 P HA -0.035 nan 4.420 nan 0.000 0.262 145 P C 0.284 177.469 177.300 -0.192 0.000 1.199 145 P CA 0.091 63.094 63.100 -0.161 0.000 0.763 145 P CB 0.523 32.135 31.700 -0.147 0.000 0.790 146 M N 0.801 120.302 119.600 -0.165 0.000 2.506 146 M HA 0.032 4.512 4.480 0.001 0.000 0.260 146 M C 0.947 177.149 176.300 -0.164 0.000 1.104 146 M CA 1.018 56.213 55.300 -0.174 0.000 1.112 146 M CB -1.210 31.307 32.600 -0.138 0.000 1.401 146 M HN 0.315 nan 8.290 nan 0.000 0.473 147 T N -2.085 112.383 114.554 -0.143 0.000 2.924 147 T HA 0.757 5.108 4.350 0.001 0.000 0.291 147 T C -0.085 174.533 174.700 -0.136 0.000 1.045 147 T CA -1.010 61.010 62.100 -0.133 0.000 1.015 147 T CB 2.183 70.988 68.868 -0.105 0.000 1.103 147 T HN 0.196 nan 8.240 nan 0.000 0.496 148 A N 0.787 123.526 122.820 -0.136 0.000 2.563 148 A HA 0.554 4.875 4.320 0.001 0.000 0.256 148 A C 0.938 178.458 177.584 -0.107 0.000 1.056 148 A CA 0.501 52.459 52.037 -0.131 0.000 0.775 148 A CB -1.278 17.645 19.000 -0.129 0.000 0.973 148 A HN 1.781 nan 8.150 nan 0.000 0.516 149 G N 1.463 110.199 108.800 -0.106 0.000 2.355 149 G HA2 0.454 4.414 3.960 0.001 0.000 0.296 149 G HA3 0.454 4.414 3.960 0.001 0.000 0.296 149 G C -1.247 173.600 174.900 -0.089 0.000 1.507 149 G CA -0.671 44.376 45.100 -0.089 0.000 0.823 149 G HN 0.806 nan 8.290 nan 0.000 0.569 150 K N -0.106 120.249 120.400 -0.076 0.000 2.274 150 K HA 0.688 5.008 4.320 0.001 0.000 0.262 150 K C -0.436 176.121 176.600 -0.071 0.000 0.961 150 K CA -0.727 55.515 56.287 -0.075 0.000 0.833 150 K CB 1.774 34.236 32.500 -0.063 0.000 1.102 150 K HN 0.995 nan 8.250 nan 0.000 0.436 151 V N 1.836 121.704 119.914 -0.078 0.000 2.540 151 V HA 0.550 4.671 4.120 0.001 0.000 0.302 151 V C -0.844 175.208 176.094 -0.070 0.000 1.035 151 V CA -1.022 61.237 62.300 -0.069 0.000 0.873 151 V CB 1.573 33.354 31.823 -0.070 0.000 0.992 151 V HN 0.733 nan 8.190 nan 0.000 0.428 152 K N 4.837 125.203 120.400 -0.056 0.000 2.263 152 K HA 0.407 4.728 4.320 0.001 0.000 0.282 152 K C -0.582 175.992 176.600 -0.043 0.000 1.089 152 K CA -0.716 55.538 56.287 -0.055 0.000 0.907 152 K CB 1.505 33.979 32.500 -0.043 0.000 1.148 152 K HN 0.766 nan 8.250 nan 0.000 0.470 153 L N 4.494 125.687 121.223 -0.051 0.000 2.654 153 L HA -0.048 4.293 4.340 0.001 0.000 0.271 153 L C 0.899 177.767 176.870 -0.003 0.000 1.169 153 L CA 0.508 55.333 54.840 -0.026 0.000 0.947 153 L CB -0.235 41.806 42.059 -0.030 0.000 1.232 153 L HN 0.507 nan 8.230 nan 0.000 0.486 154 N N 3.164 121.868 118.700 0.006 0.000 2.188 154 N HA -0.155 4.586 4.740 0.001 0.000 0.184 154 N C 0.150 175.678 175.510 0.031 0.000 1.018 154 N CA 0.906 53.965 53.050 0.014 0.000 0.858 154 N CB -0.080 38.414 38.487 0.012 0.000 0.989 154 N HN 0.819 nan 8.380 nan 0.000 0.426 155 Q N 1.493 121.322 119.800 0.049 0.000 2.259 155 Q HA 0.454 4.795 4.340 0.001 0.000 0.246 155 Q C -2.783 173.275 176.000 0.096 0.000 0.920 155 Q CA -1.932 53.912 55.803 0.069 0.000 0.895 155 Q CB 0.731 29.518 28.738 0.081 0.000 1.220 155 Q HN -0.092 nan 8.270 nan 0.000 0.439 156 P HA 0.066 nan 4.420 nan 0.000 0.271 156 P C -1.591 175.825 177.300 0.193 0.000 1.216 156 P CA -0.027 63.142 63.100 0.115 0.000 0.776 156 P CB 0.260 32.007 31.700 0.078 0.000 0.881 157 F N 2.575 122.564 119.950 0.066 0.000 2.467 157 F HA 0.351 4.878 4.527 0.001 0.000 0.336 157 F C -0.442 175.459 175.800 0.168 0.000 1.123 157 F CA -0.835 57.237 58.000 0.119 0.000 0.964 157 F CB 1.178 40.262 39.000 0.141 0.000 1.136 157 F HN 0.119 nan 8.300 nan 0.000 0.447 158 D N 4.840 124.872 120.400 -0.613 0.000 2.412 158 D HA 0.352 4.993 4.640 0.001 0.000 0.224 158 D C 0.711 176.662 176.300 -0.581 0.000 1.093 158 D CA 0.000 53.779 54.000 -0.370 0.000 0.850 158 D CB 1.735 42.417 40.800 -0.196 0.000 1.046 158 D HN 0.697 nan 8.370 nan 0.000 0.507 159 A N 2.826 125.548 122.820 -0.163 0.000 2.178 159 A HA -0.129 4.192 4.320 0.001 0.000 0.218 159 A C 2.027 179.683 177.584 0.121 0.000 1.157 159 A CA 1.467 53.545 52.037 0.067 0.000 0.689 159 A CB -0.410 18.681 19.000 0.152 0.000 0.787 159 A HN 0.575 nan 8.150 nan 0.000 0.465 160 S N -0.052 115.711 115.700 0.104 0.000 2.447 160 S HA -0.164 4.307 4.470 0.001 0.000 0.233 160 S C 1.827 176.404 174.600 -0.038 0.000 1.006 160 S CA 1.722 59.946 58.200 0.039 0.000 0.957 160 S CB -1.291 61.912 63.200 0.006 0.000 0.773 160 S HN 0.800 nan 8.310 nan 0.000 0.507 161 T N 0.215 114.730 114.554 -0.066 0.000 3.035 161 T HA 0.202 4.553 4.350 0.001 0.000 0.268 161 T C 1.508 176.217 174.700 0.014 0.000 1.109 161 T CA 0.516 62.589 62.100 -0.045 0.000 1.119 161 T CB -0.612 68.211 68.868 -0.075 0.000 0.900 161 T HN 0.443 nan 8.240 nan 0.000 0.503 162 L N 0.046 121.302 121.223 0.056 0.000 2.591 162 L HA 0.413 4.753 4.340 0.001 0.000 0.228 162 L C 0.361 177.244 176.870 0.021 0.000 1.133 162 L CA 0.070 54.989 54.840 0.131 0.000 0.880 162 L CB -0.145 42.094 42.059 0.300 0.000 1.033 162 L HN 0.256 nan 8.230 nan 0.000 0.450 163 L N 0.817 121.997 121.223 -0.072 0.000 2.334 163 L HA 0.476 4.816 4.340 0.001 0.000 0.276 163 L C -2.048 174.754 176.870 -0.114 0.000 1.014 163 L CA -1.923 52.830 54.840 -0.146 0.000 0.815 163 L CB 1.391 43.298 42.059 -0.253 0.000 1.268 163 L HN -0.163 nan 8.230 nan 0.000 0.428 164 P HA 0.101 nan 4.420 nan 0.000 0.274 164 P C -0.055 177.187 177.300 -0.096 0.000 1.246 164 P CA -0.598 62.448 63.100 -0.089 0.000 0.795 164 P CB 1.445 33.092 31.700 -0.089 0.000 1.006 165 K N 1.122 121.477 120.400 -0.075 0.000 2.057 165 K HA -0.105 4.215 4.320 0.001 0.000 0.207 165 K C 0.820 177.371 176.600 -0.082 0.000 1.049 165 K CA 0.832 57.074 56.287 -0.075 0.000 0.931 165 K CB 0.020 32.487 32.500 -0.055 0.000 0.714 165 K HN 0.435 nan 8.250 nan 0.000 0.440 166 R N 1.436 121.888 120.500 -0.081 0.000 2.234 166 R HA 0.153 4.494 4.340 0.001 0.000 0.324 166 R C 0.033 176.279 176.300 -0.090 0.000 1.054 166 R CA -0.206 55.844 56.100 -0.083 0.000 0.912 166 R CB 0.501 30.750 30.300 -0.085 0.000 1.030 166 R HN 0.140 nan 8.270 nan 0.000 0.455 167 L N 2.612 123.789 121.223 -0.076 0.000 2.848 167 L HA 0.215 4.555 4.340 0.001 0.000 0.240 167 L C 0.096 176.985 176.870 0.031 0.000 1.232 167 L CA -0.465 54.342 54.840 -0.055 0.000 1.031 167 L CB -0.141 41.868 42.059 -0.083 0.000 1.338 167 L HN 0.435 nan 8.230 nan 0.000 0.509 168 K N 1.700 122.076 120.400 -0.039 0.000 2.414 168 K HA 0.233 4.553 4.320 0.001 0.000 0.272 168 K C -0.597 175.969 176.600 -0.057 0.000 0.993 168 K CA 0.234 56.461 56.287 -0.099 0.000 0.964 168 K CB 0.803 33.187 32.500 -0.194 0.000 0.925 168 K HN 0.098 nan 8.250 nan 0.000 0.487 169 Y N -1.214 118.956 120.300 -0.215 0.000 2.655 169 Y HA 0.465 5.016 4.550 0.001 0.000 0.336 169 Y C -1.292 174.485 175.900 -0.206 0.000 1.154 169 Y CA -1.556 56.424 58.100 -0.201 0.000 1.055 169 Y CB 0.538 38.947 38.460 -0.086 0.000 1.295 169 Y HN 0.337 nan 8.280 nan 0.000 0.465 170 Y N 1.070 121.511 120.300 0.235 0.000 2.334 170 Y HA 0.700 5.251 4.550 0.001 0.000 0.328 170 Y C 0.029 176.171 175.900 0.403 0.000 1.130 170 Y CA -0.544 57.691 58.100 0.225 0.000 1.163 170 Y CB 1.585 40.208 38.460 0.272 0.000 1.207 170 Y HN 0.602 nan 8.280 nan 0.000 0.471 171 R N 4.048 124.844 120.500 0.492 0.000 2.480 171 R HA 0.690 5.031 4.340 0.001 0.000 0.306 171 R C -1.973 174.587 176.300 0.434 0.000 0.958 171 R CA -0.896 55.448 56.100 0.407 0.000 0.861 171 R CB 0.443 30.948 30.300 0.340 0.000 1.171 171 R HN 0.557 nan 8.270 nan 0.000 0.445 172 F N 0.783 120.853 119.950 0.199 0.000 2.741 172 F HA 0.828 5.355 4.527 0.001 0.000 0.311 172 F C -1.495 174.409 175.800 0.173 0.000 1.149 172 F CA -1.418 56.665 58.000 0.139 0.000 0.930 172 F CB 0.901 39.949 39.000 0.079 0.000 1.312 172 F HN 0.546 nan 8.300 nan 0.000 0.450 173 A N 0.574 123.536 122.820 0.235 0.000 2.303 173 A HA 0.955 5.276 4.320 0.001 0.000 0.317 173 A C 0.024 177.763 177.584 0.258 0.000 1.149 173 A CA 0.072 52.208 52.037 0.166 0.000 0.822 173 A CB 0.593 19.676 19.000 0.138 0.000 1.131 173 A HN 1.839 nan 8.150 nan 0.000 0.493 174 G N -0.400 108.570 108.800 0.284 0.000 2.896 174 G HA2 0.683 4.643 3.960 0.001 0.000 0.247 174 G HA3 0.683 4.643 3.960 0.001 0.000 0.247 174 G C -0.305 174.767 174.900 0.287 0.000 1.187 174 G CA 0.426 45.681 45.100 0.258 0.000 0.837 174 G HN 1.777 nan 8.290 nan 0.000 0.559 175 S N -1.578 114.322 115.700 0.334 0.000 2.794 175 S HA 0.745 5.216 4.470 0.001 0.000 0.299 175 S C -0.741 174.088 174.600 0.382 0.000 1.179 175 S CA -0.785 57.577 58.200 0.271 0.000 0.838 175 S CB 0.986 64.272 63.200 0.143 0.000 1.206 175 S HN 0.621 nan 8.310 nan 0.000 0.523 176 L N 1.501 122.851 121.223 0.212 0.000 2.417 176 L HA 0.350 4.690 4.340 0.001 0.000 0.268 176 L C 1.685 178.672 176.870 0.195 0.000 1.158 176 L CA -0.143 54.818 54.840 0.201 0.000 0.819 176 L CB 1.142 43.230 42.059 0.048 0.000 1.112 176 L HN 1.098 nan 8.230 nan 0.000 0.458 177 T N -3.395 111.325 114.554 0.276 0.000 3.129 177 T HA 0.036 4.387 4.350 0.001 0.000 0.251 177 T C 0.577 175.406 174.700 0.216 0.000 1.117 177 T CA 0.160 62.419 62.100 0.266 0.000 1.034 177 T CB -0.416 68.648 68.868 0.326 0.000 0.968 177 T HN 0.726 nan 8.240 nan 0.000 0.526 178 T N -1.187 113.314 114.554 -0.088 0.000 2.907 178 T HA 0.629 4.980 4.350 0.001 0.000 0.292 178 T C -3.369 170.719 174.700 -1.021 0.000 1.043 178 T CA -2.470 59.186 62.100 -0.740 0.000 1.003 178 T CB 1.761 70.260 68.868 -0.615 0.000 1.084 178 T HN -0.229 nan 8.240 nan 0.000 0.483 179 P HA 0.105 nan 4.420 nan 0.000 0.266 179 P C -1.697 174.969 177.300 -1.056 0.000 1.186 179 P CA -0.887 61.191 63.100 -1.704 0.000 0.767 179 P CB 0.078 29.969 31.700 -3.014 0.000 0.820 180 P HA 0.053 nan 4.420 nan 0.000 0.255 180 P C -0.612 176.535 177.300 -0.255 0.000 1.357 180 P CA 0.018 62.851 63.100 -0.445 0.000 0.839 180 P CB -0.657 31.010 31.700 -0.055 0.000 1.356 181 c N -1.374 117.058 118.600 -0.281 0.000 4.350 181 c HA -0.100 4.470 4.570 0.001 0.000 0.302 181 c C 0.816 174.892 174.090 -0.023 0.000 1.390 181 c CA 0.544 56.810 56.329 -0.105 0.000 2.016 181 c CB -3.601 38.883 42.510 -0.043 0.000 1.271 181 c HN 0.339 nan 8.230 nan 0.000 0.760 182 T N 1.561 116.099 114.554 -0.027 0.000 2.908 182 T HA 0.198 4.549 4.350 0.001 0.000 0.301 182 T C 0.667 175.395 174.700 0.047 0.000 1.019 182 T CA 0.666 62.773 62.100 0.011 0.000 1.152 182 T CB 0.793 69.663 68.868 0.003 0.000 0.966 182 T HN 0.590 nan 8.240 nan 0.000 0.540 183 E N 0.806 121.038 120.200 0.053 0.000 2.561 183 E HA 0.517 4.867 4.350 0.001 0.000 0.254 183 E C 1.129 177.769 176.600 0.067 0.000 1.213 183 E CA -0.491 55.954 56.400 0.074 0.000 0.995 183 E CB 0.701 30.442 29.700 0.068 0.000 1.233 183 E HN 0.851 nan 8.360 nan 0.000 0.556 184 G N -0.394 108.452 108.800 0.076 0.000 2.132 184 G HA2 -0.219 3.741 3.960 0.001 0.000 0.228 184 G HA3 -0.219 3.741 3.960 0.001 0.000 0.228 184 G C -0.204 174.728 174.900 0.052 0.000 1.000 184 G CA 0.013 45.149 45.100 0.061 0.000 0.693 184 G HN 0.247 nan 8.290 nan 0.000 0.515 185 V N 1.241 121.201 119.914 0.076 0.000 2.407 185 V HA 0.575 4.695 4.120 0.001 0.000 0.278 185 V C 0.836 176.925 176.094 -0.008 0.000 1.037 185 V CA -0.204 62.106 62.300 0.016 0.000 0.900 185 V CB 1.685 33.543 31.823 0.057 0.000 0.983 185 V HN 0.341 nan 8.190 nan 0.000 0.459 186 S N 4.385 119.988 115.700 -0.161 0.000 2.499 186 S HA 0.388 4.859 4.470 0.001 0.000 0.275 186 S C -0.855 173.499 174.600 -0.410 0.000 1.257 186 S CA -0.328 57.748 58.200 -0.206 0.000 1.050 186 S CB 0.221 63.276 63.200 -0.242 0.000 0.937 186 S HN 0.629 nan 8.310 nan 0.000 0.490 187 W N 3.458 124.474 121.300 -0.473 0.000 2.475 187 W HA 0.587 5.247 4.660 0.001 0.000 0.317 187 W C -1.183 175.037 176.519 -0.498 0.000 1.046 187 W CA -0.590 56.384 57.345 -0.617 0.000 1.215 187 W CB 0.993 29.731 29.460 -1.203 0.000 1.335 187 W HN 0.305 nan 8.180 nan 0.000 0.471 188 L N 4.770 125.923 121.223 -0.117 0.000 2.377 188 L HA 0.432 4.773 4.340 0.001 0.000 0.270 188 L C -0.549 176.406 176.870 0.142 0.000 0.991 188 L CA -0.654 54.164 54.840 -0.037 0.000 0.851 188 L CB 1.348 43.165 42.059 -0.403 0.000 1.218 188 L HN 0.068 nan 8.230 nan 0.000 0.420 189 V N 4.495 124.629 119.914 0.368 0.000 2.350 189 V HA 0.365 4.486 4.120 0.001 0.000 0.276 189 V C 0.460 176.758 176.094 0.339 0.000 1.028 189 V CA -0.651 61.896 62.300 0.412 0.000 0.860 189 V CB 1.422 33.584 31.823 0.565 0.000 0.990 189 V HN 0.497 nan 8.190 nan 0.000 0.453 190 L N 5.187 126.524 121.223 0.191 0.000 2.453 190 L HA 0.205 4.545 4.340 0.001 0.000 0.272 190 L C 1.509 178.407 176.870 0.046 0.000 1.182 190 L CA 0.037 54.924 54.840 0.079 0.000 0.858 190 L CB 0.374 42.432 42.059 -0.001 0.000 1.120 190 L HN 0.670 nan 8.230 nan 0.000 0.474 191 K N 0.839 121.169 120.400 -0.117 0.000 2.167 191 K HA 0.005 4.326 4.320 0.001 0.000 0.203 191 K C 0.409 176.774 176.600 -0.390 0.000 1.052 191 K CA 0.678 56.832 56.287 -0.221 0.000 0.956 191 K CB -0.006 32.270 32.500 -0.373 0.000 0.735 191 K HN 0.608 nan 8.250 nan 0.000 0.451 192 T N 1.692 116.059 114.554 -0.311 0.000 2.817 192 T HA 0.200 4.551 4.350 0.001 0.000 0.293 192 T C -0.465 174.077 174.700 -0.264 0.000 0.964 192 T CA -0.282 61.600 62.100 -0.362 0.000 1.085 192 T CB 0.290 69.041 68.868 -0.195 0.000 0.921 192 T HN -0.064 nan 8.240 nan 0.000 0.502 193 Y N 1.430 121.707 120.300 -0.039 0.000 2.335 193 Y HA 0.519 5.070 4.550 0.001 0.000 0.323 193 Y C 0.714 176.570 175.900 -0.073 0.000 1.224 193 Y CA -1.580 56.472 58.100 -0.080 0.000 1.241 193 Y CB 0.568 39.047 38.460 0.031 0.000 1.235 193 Y HN 0.547 nan 8.280 nan 0.000 0.492 194 D N -0.300 120.083 120.400 -0.028 0.000 2.560 194 D HA 0.285 4.925 4.640 0.001 0.000 0.277 194 D C -0.892 175.506 176.300 0.164 0.000 1.194 194 D CA -0.174 53.782 54.000 -0.073 0.000 1.092 194 D CB 0.842 41.450 40.800 -0.319 0.000 1.169 194 D HN 0.754 nan 8.370 nan 0.000 0.607 195 H N -1.849 117.394 119.070 0.288 0.000 3.016 195 H HA 0.625 5.182 4.556 0.001 0.000 0.362 195 H C -0.788 174.681 175.328 0.235 0.000 1.233 195 H CA -0.923 55.295 56.048 0.283 0.000 1.124 195 H CB 1.077 30.936 29.762 0.161 0.000 1.850 195 H HN 0.463 nan 8.280 nan 0.000 0.549 196 I N -1.097 119.652 120.570 0.298 0.000 3.181 196 I HA 0.464 4.634 4.170 0.001 0.000 0.311 196 I C -1.568 174.606 176.117 0.095 0.000 1.287 196 I CA -1.159 60.193 61.300 0.086 0.000 0.958 196 I CB 2.688 40.614 38.000 -0.124 0.000 1.294 196 I HN 0.626 nan 8.210 nan 0.000 0.467 197 D N 1.162 121.586 120.400 0.039 0.000 2.442 197 D HA 0.332 4.973 4.640 0.001 0.000 0.254 197 D C 0.432 176.757 176.300 0.042 0.000 1.069 197 D CA -0.593 53.433 54.000 0.044 0.000 1.017 197 D CB 1.025 41.846 40.800 0.035 0.000 1.172 197 D HN 0.717 nan 8.370 nan 0.000 0.561 198 Q N 0.116 119.942 119.800 0.044 0.000 2.077 198 Q HA -0.214 4.126 4.340 0.001 0.000 0.206 198 Q C 2.123 178.161 176.000 0.064 0.000 0.989 198 Q CA 2.069 57.902 55.803 0.049 0.000 0.853 198 Q CB -0.487 28.274 28.738 0.039 0.000 0.907 198 Q HN 0.646 nan 8.270 nan 0.000 0.418 199 A N 1.332 124.189 122.820 0.062 0.000 1.873 199 A HA -0.320 4.001 4.320 0.001 0.000 0.218 199 A C 2.076 179.739 177.584 0.132 0.000 1.193 199 A CA 1.951 54.035 52.037 0.079 0.000 0.629 199 A CB -0.736 18.304 19.000 0.067 0.000 0.826 199 A HN 0.402 nan 8.150 nan 0.000 0.447 200 Q N -0.871 119.015 119.800 0.142 0.000 2.061 200 Q HA -0.166 4.175 4.340 0.001 0.000 0.204 200 Q C 2.484 178.712 176.000 0.379 0.000 0.984 200 Q CA 1.592 57.566 55.803 0.286 0.000 0.846 200 Q CB -0.437 28.285 28.738 -0.026 0.000 0.902 200 Q HN 0.704 nan 8.270 nan 0.000 0.421 201 A N 1.263 124.194 122.820 0.186 0.000 1.883 201 A HA -0.246 4.074 4.320 0.001 0.000 0.217 201 A C 1.844 179.540 177.584 0.186 0.000 1.186 201 A CA 1.658 53.790 52.037 0.159 0.000 0.624 201 A CB -0.466 18.582 19.000 0.081 0.000 0.822 201 A HN 0.350 nan 8.150 nan 0.000 0.444 202 E N -0.691 119.591 120.200 0.136 0.000 2.150 202 E HA -0.175 4.176 4.350 0.001 0.000 0.193 202 E C 2.064 178.714 176.600 0.082 0.000 0.985 202 E CA 1.141 57.600 56.400 0.099 0.000 0.814 202 E CB -0.106 29.634 29.700 0.066 0.000 0.752 202 E HN 0.662 nan 8.360 nan 0.000 0.466 203 K N 0.511 120.973 120.400 0.104 0.000 2.097 203 K HA -0.175 4.145 4.320 0.001 0.000 0.206 203 K C 1.953 178.510 176.600 -0.073 0.000 1.049 203 K CA 0.975 57.275 56.287 0.022 0.000 0.933 203 K CB -0.138 32.401 32.500 0.065 0.000 0.717 203 K HN 0.050 nan 8.250 nan 0.000 0.442 204 F N 1.558 121.412 119.950 -0.159 0.000 2.113 204 F HA -0.181 4.347 4.527 0.001 0.000 0.297 204 F C 1.996 177.699 175.800 -0.163 0.000 1.103 204 F CA 1.907 59.748 58.000 -0.264 0.000 1.248 204 F CB -0.528 38.369 39.000 -0.171 0.000 0.999 204 F HN -0.030 nan 8.300 nan 0.000 0.475 205 T N 0.889 115.507 114.554 0.108 0.000 2.788 205 T HA -0.173 4.177 4.350 0.001 0.000 0.268 205 T C 2.066 176.699 174.700 -0.112 0.000 1.044 205 T CA 1.500 63.614 62.100 0.022 0.000 1.139 205 T CB -0.297 68.625 68.868 0.090 0.000 0.867 205 T HN 0.273 nan 8.240 nan 0.000 0.454 206 R N 0.804 121.240 120.500 -0.107 0.000 2.081 206 R HA 0.026 4.367 4.340 0.001 0.000 0.235 206 R C 2.852 179.040 176.300 -0.187 0.000 1.131 206 R CA 1.346 57.374 56.100 -0.120 0.000 0.960 206 R CB -0.487 29.760 30.300 -0.088 0.000 0.856 206 R HN 0.386 nan 8.270 nan 0.000 0.436 207 A N 0.547 123.201 122.820 -0.276 0.000 1.873 207 A HA -0.092 4.229 4.320 0.001 0.000 0.215 207 A C 2.325 179.698 177.584 -0.351 0.000 1.186 207 A CA 1.273 53.117 52.037 -0.322 0.000 0.616 207 A CB -0.417 18.335 19.000 -0.413 0.000 0.823 207 A HN 0.117 nan 8.150 nan 0.000 0.442 208 V N -1.079 118.554 119.914 -0.468 0.000 2.453 208 V HA 0.146 4.266 4.120 0.001 0.000 0.247 208 V C 2.074 178.022 176.094 -0.242 0.000 1.048 208 V CA 1.669 63.722 62.300 -0.413 0.000 1.049 208 V CB -0.898 30.588 31.823 -0.560 0.000 0.672 208 V HN 1.174 nan 8.190 nan 0.000 0.457 209 G N 0.390 109.075 108.800 -0.190 0.000 2.176 209 G HA2 -0.179 3.781 3.960 0.001 0.000 0.232 209 G HA3 -0.179 3.781 3.960 0.001 0.000 0.232 209 G C 0.213 175.080 174.900 -0.054 0.000 0.986 209 G CA 0.634 45.666 45.100 -0.113 0.000 0.643 209 G HN 1.385 nan 8.290 nan 0.000 0.522 210 S N -1.697 113.979 115.700 -0.040 0.000 2.688 210 S HA 0.474 4.945 4.470 0.001 0.000 0.266 210 S C -1.058 173.560 174.600 0.030 0.000 1.061 210 S CA -0.552 57.659 58.200 0.019 0.000 0.844 210 S CB 1.070 64.311 63.200 0.068 0.000 1.103 210 S HN 0.437 nan 8.310 nan 0.000 0.471 211 E N 1.610 121.840 120.200 0.050 0.000 2.316 211 E HA 0.262 4.613 4.350 0.001 0.000 0.275 211 E C -0.148 176.390 176.600 -0.102 0.000 1.029 211 E CA -0.319 56.108 56.400 0.044 0.000 0.871 211 E CB 0.290 30.028 29.700 0.063 0.000 1.022 211 E HN 0.575 nan 8.360 nan 0.000 0.418 212 N N 2.864 121.453 118.700 -0.184 0.000 2.610 212 N HA -0.016 4.725 4.740 0.001 0.000 0.309 212 N C -1.201 174.100 175.510 -0.348 0.000 1.536 212 N CA -0.572 51.992 53.050 -0.809 0.000 0.954 212 N CB -0.029 38.216 38.487 -0.402 0.000 1.310 212 N HN 0.299 nan 8.380 nan 0.000 0.502 213 N N -0.051 118.602 118.700 -0.078 0.000 2.392 213 N HA 0.182 4.923 4.740 0.001 0.000 0.283 213 N C -0.669 174.991 175.510 0.250 0.000 1.003 213 N CA -0.525 52.606 53.050 0.136 0.000 0.892 213 N CB 2.066 40.616 38.487 0.105 0.000 1.193 213 N HN 0.164 nan 8.380 nan 0.000 0.487 214 R N 2.109 122.780 120.500 0.284 0.000 2.390 214 R HA 0.311 4.651 4.340 0.001 0.000 0.291 214 R C -2.169 174.164 176.300 0.056 0.000 1.070 214 R CA -1.239 54.972 56.100 0.184 0.000 1.014 214 R CB 0.598 31.024 30.300 0.209 0.000 1.007 214 R HN 0.480 nan 8.270 nan 0.000 0.466 215 P HA -0.047 nan 4.420 nan 0.000 0.269 215 P C -0.146 177.132 177.300 -0.037 0.000 1.209 215 P CA -0.198 62.888 63.100 -0.024 0.000 0.776 215 P CB 0.626 32.296 31.700 -0.050 0.000 0.876 216 V N 0.206 120.095 119.914 -0.041 0.000 2.872 216 V HA 0.088 4.208 4.120 0.001 0.000 0.307 216 V C 0.173 176.226 176.094 -0.068 0.000 1.072 216 V CA 0.015 62.277 62.300 -0.064 0.000 1.148 216 V CB -0.338 31.442 31.823 -0.073 0.000 0.954 216 V HN 0.417 nan 8.190 nan 0.000 0.490 217 Q N 3.615 123.365 119.800 -0.083 0.000 2.301 217 Q HA 0.547 4.888 4.340 0.001 0.000 0.267 217 Q C -2.536 173.415 176.000 -0.081 0.000 1.035 217 Q CA -2.011 53.751 55.803 -0.069 0.000 0.856 217 Q CB 1.688 30.393 28.738 -0.056 0.000 1.337 217 Q HN 0.744 nan 8.270 nan 0.000 0.450 218 P HA 0.091 nan 4.420 nan 0.000 0.271 218 P C 0.464 177.723 177.300 -0.069 0.000 1.216 218 P CA -0.043 63.019 63.100 -0.063 0.000 0.776 218 P CB 1.007 32.682 31.700 -0.043 0.000 0.881 219 L N 1.483 122.655 121.223 -0.085 0.000 2.201 219 L HA -0.175 4.166 4.340 0.001 0.000 0.212 219 L C 1.333 178.179 176.870 -0.039 0.000 1.105 219 L CA 0.993 55.783 54.840 -0.084 0.000 0.775 219 L CB -0.478 41.514 42.059 -0.111 0.000 0.913 219 L HN 0.534 nan 8.230 nan 0.000 0.440 220 N N -0.831 117.850 118.700 -0.032 0.000 1.424 220 N HA -0.334 4.406 4.740 0.001 0.000 0.147 220 N C 0.998 176.503 175.510 -0.008 0.000 0.709 220 N CA 1.959 55.000 53.050 -0.015 0.000 1.052 220 N CB -1.193 37.291 38.487 -0.005 0.000 1.281 220 N HN 0.277 nan 8.380 nan 0.000 0.478 221 A N 1.686 124.509 122.820 0.004 0.000 2.238 221 A HA 0.116 4.437 4.320 0.001 0.000 0.208 221 A C 0.904 178.499 177.584 0.018 0.000 1.177 221 A CA 0.441 52.485 52.037 0.011 0.000 0.804 221 A CB -0.104 18.906 19.000 0.017 0.000 0.823 221 A HN 0.393 nan 8.150 nan 0.000 0.482 222 R N -0.420 120.092 120.500 0.019 0.000 2.582 222 R HA 0.416 4.757 4.340 0.001 0.000 0.271 222 R C -0.409 175.903 176.300 0.021 0.000 1.078 222 R CA 0.119 56.241 56.100 0.037 0.000 1.127 222 R CB 1.063 31.397 30.300 0.056 0.000 1.038 222 R HN 0.240 nan 8.270 nan 0.000 0.500 223 V N -1.154 118.788 119.914 0.047 0.000 2.735 223 V HA 0.547 4.667 4.120 0.001 0.000 0.310 223 V C -0.390 175.749 176.094 0.075 0.000 1.061 223 V CA -0.974 61.347 62.300 0.035 0.000 0.913 223 V CB 2.075 33.920 31.823 0.037 0.000 1.005 223 V HN 0.389 nan 8.190 nan 0.000 0.428 224 V N 5.759 125.701 119.914 0.047 0.000 2.407 224 V HA 0.512 4.632 4.120 0.001 0.000 0.278 224 V C 0.160 176.334 176.094 0.134 0.000 1.037 224 V CA -0.264 62.103 62.300 0.112 0.000 0.900 224 V CB 1.208 33.021 31.823 -0.016 0.000 0.983 224 V HN 0.801 nan 8.190 nan 0.000 0.459 225 I N 5.059 125.737 120.570 0.179 0.000 2.437 225 I HA 0.627 4.798 4.170 0.001 0.000 0.298 225 I C 0.211 176.399 176.117 0.118 0.000 0.984 225 I CA -0.304 61.066 61.300 0.116 0.000 1.214 225 I CB 1.590 39.636 38.000 0.078 0.000 1.365 225 I HN 0.857 nan 8.210 nan 0.000 0.469 226 E N 0.000 120.225 120.200 0.042 0.000 2.725 226 E HA 0.000 4.351 4.350 0.001 0.000 0.291 226 E CA 0.000 56.359 56.400 -0.069 0.000 0.976 226 E CB 0.000 29.728 29.700 0.046 0.000 0.812 226 E HN 0.000 nan 8.360 nan 0.000 0.440