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 1vca_1_A DATA FIRST_RESID 1 DATA SEQUENCE FKIETTPESR YLAQIGDSVS LTcSTTGcES PFFSWRTQID SPLNGKVTNE DATA SEQUENCE GTTSTLTMNP VSFGNEHSYL cTATcESRKL EKGIQVEIYS FPKDPEIHLS DATA SEQUENCE GPLEAGKPIT VKcSVADVYP FDRLEIDLLK GDHLMKSQEF LEDADRKSLE DATA SEQUENCE TKSLEVTFTP VIEDIGKVLV cRAKLHIDEM DSVPTVRQAV KELQVYISP 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 1 F HA 0.000 nan 4.527 nan 0.000 0.279 1 F C 0.000 175.801 175.800 0.001 0.000 0.967 1 F CA 0.000 57.998 58.000 -0.003 0.000 1.383 1 F CB 0.000 38.991 39.000 -0.014 0.000 1.145 2 K N 6.405 126.750 120.400 -0.091 0.000 2.426 2 K HA 0.666 4.986 4.320 -0.001 0.000 0.251 2 K C -1.424 175.045 176.600 -0.218 0.000 0.941 2 K CA -1.069 55.080 56.287 -0.231 0.000 0.808 2 K CB 3.377 35.832 32.500 -0.077 0.000 1.265 2 K HN 0.656 nan 8.250 nan 0.000 0.432 3 I N 1.276 121.699 120.570 -0.246 0.000 2.412 3 I HA 0.303 4.473 4.170 -0.001 0.000 0.296 3 I C -1.003 175.087 176.117 -0.046 0.000 0.987 3 I CA -0.312 60.916 61.300 -0.121 0.000 1.180 3 I CB 1.356 39.254 38.000 -0.169 0.000 1.340 3 I HN 0.668 nan 8.210 nan 0.000 0.455 4 E N 4.242 124.447 120.200 0.010 0.000 2.331 4 E HA 0.464 4.814 4.350 -0.001 0.000 0.275 4 E C -1.480 175.138 176.600 0.030 0.000 0.895 4 E CA -0.606 55.803 56.400 0.016 0.000 0.753 4 E CB 2.261 31.975 29.700 0.024 0.000 1.216 4 E HN 0.667 nan 8.360 nan 0.000 0.434 5 T N -0.628 113.950 114.554 0.040 0.000 2.906 5 T HA 0.649 4.999 4.350 -0.001 0.000 0.295 5 T C -0.508 174.238 174.700 0.078 0.000 1.061 5 T CA -0.834 61.309 62.100 0.072 0.000 1.000 5 T CB 1.675 70.605 68.868 0.102 0.000 1.103 5 T HN 0.367 nan 8.240 nan 0.000 0.486 6 T N 0.465 115.077 114.554 0.096 0.000 2.841 6 T HA 0.682 5.031 4.350 -0.001 0.000 0.285 6 T C -2.857 171.927 174.700 0.141 0.000 0.991 6 T CA -1.756 60.399 62.100 0.093 0.000 0.966 6 T CB 1.554 70.463 68.868 0.069 0.000 0.962 6 T HN 0.585 nan 8.240 nan 0.000 0.438 7 P HA 0.223 nan 4.420 nan 0.000 0.275 7 P C 0.750 178.107 177.300 0.094 0.000 1.266 7 P CA -0.235 62.930 63.100 0.109 0.000 0.793 7 P CB 1.103 32.862 31.700 0.099 0.000 1.074 8 E N 1.042 121.277 120.200 0.059 0.000 2.058 8 E HA -0.178 4.171 4.350 -0.001 0.000 0.194 8 E C 1.152 177.790 176.600 0.063 0.000 0.997 8 E CA 2.631 59.061 56.400 0.050 0.000 0.801 8 E CB -0.343 29.374 29.700 0.029 0.000 0.746 8 E HN 0.494 nan 8.360 nan 0.000 0.450 9 S N -2.594 113.147 115.700 0.069 0.000 2.760 9 S HA 0.280 4.750 4.470 -0.001 0.000 0.263 9 S C 0.298 174.959 174.600 0.101 0.000 1.007 9 S CA -0.524 57.724 58.200 0.081 0.000 1.358 9 S CB 0.553 63.787 63.200 0.057 0.000 1.228 9 S HN 0.161 nan 8.310 nan 0.000 0.684 10 R N -0.408 120.152 120.500 0.101 0.000 2.594 10 R HA 0.529 4.869 4.340 -0.001 0.000 0.265 10 R C -2.615 173.758 176.300 0.121 0.000 1.070 10 R CA -0.468 55.703 56.100 0.117 0.000 0.909 10 R CB 1.419 31.763 30.300 0.073 0.000 1.243 10 R HN 0.209 nan 8.270 nan 0.000 0.455 11 Y N 3.709 124.052 120.300 0.072 0.000 2.373 11 Y HA 0.421 4.971 4.550 -0.001 0.000 0.336 11 Y C -1.285 174.667 175.900 0.087 0.000 0.979 11 Y CA -0.798 57.340 58.100 0.064 0.000 1.080 11 Y CB 1.704 40.193 38.460 0.047 0.000 1.190 11 Y HN 0.509 nan 8.280 nan 0.000 0.446 12 L N 5.893 127.212 121.223 0.160 0.000 2.259 12 L HA 0.706 5.046 4.340 -0.001 0.000 0.288 12 L C -0.562 176.597 176.870 0.481 0.000 1.051 12 L CA -0.492 54.503 54.840 0.258 0.000 0.824 12 L CB 0.277 42.386 42.059 0.084 0.000 1.206 12 L HN 0.844 nan 8.230 nan 0.000 0.429 13 A N 4.967 128.066 122.820 0.465 0.000 2.317 13 A HA 0.442 4.761 4.320 -0.001 0.000 0.327 13 A C -0.546 177.043 177.584 0.009 0.000 1.178 13 A CA -0.512 51.710 52.037 0.308 0.000 0.817 13 A CB 1.316 20.378 19.000 0.103 0.000 1.189 13 A HN 0.729 nan 8.150 nan 0.000 0.489 14 Q N 2.530 122.222 119.800 -0.179 0.000 2.256 14 Q HA 0.473 4.812 4.340 -0.001 0.000 0.254 14 Q C -0.685 175.105 176.000 -0.350 0.000 0.916 14 Q CA -0.435 55.024 55.803 -0.573 0.000 0.932 14 Q CB 0.518 28.950 28.738 -0.510 0.000 1.207 14 Q HN 0.696 nan 8.270 nan 0.000 0.426 15 I N 3.800 124.134 120.570 -0.393 0.000 2.826 15 I HA -0.118 4.052 4.170 -0.001 0.000 0.295 15 I C 1.359 177.341 176.117 -0.224 0.000 1.213 15 I CA 1.763 62.864 61.300 -0.331 0.000 1.436 15 I CB 0.182 37.924 38.000 -0.430 0.000 1.348 15 I HN 1.121 nan 8.210 nan 0.000 0.570 16 G N 3.928 112.619 108.800 -0.182 0.000 2.241 16 G HA2 -0.220 3.740 3.960 -0.001 0.000 0.244 16 G HA3 -0.220 3.740 3.960 -0.001 0.000 0.244 16 G C 0.109 174.945 174.900 -0.106 0.000 0.998 16 G CA -0.169 44.856 45.100 -0.124 0.000 0.621 16 G HN 0.583 nan 8.290 nan 0.000 0.519 17 D N 0.137 120.467 120.400 -0.117 0.000 2.411 17 D HA 0.555 5.195 4.640 -0.001 0.000 0.251 17 D C 0.328 176.567 176.300 -0.101 0.000 1.201 17 D CA 0.534 54.481 54.000 -0.089 0.000 0.996 17 D CB 1.322 42.080 40.800 -0.069 0.000 1.101 17 D HN 0.157 nan 8.370 nan 0.000 0.504 18 S N 0.098 115.746 115.700 -0.088 0.000 2.448 18 S HA 0.516 4.986 4.470 -0.001 0.000 0.320 18 S C -0.948 173.576 174.600 -0.128 0.000 1.071 18 S CA -0.597 57.539 58.200 -0.107 0.000 1.113 18 S CB 0.126 63.276 63.200 -0.083 0.000 0.972 18 S HN 0.160 nan 8.310 nan 0.000 0.465 19 V N 4.286 124.077 119.914 -0.204 0.000 2.735 19 V HA 0.652 4.772 4.120 -0.001 0.000 0.310 19 V C -0.315 175.566 176.094 -0.354 0.000 1.061 19 V CA -0.644 61.466 62.300 -0.317 0.000 0.913 19 V CB 2.468 33.987 31.823 -0.506 0.000 1.005 19 V HN 0.864 nan 8.190 nan 0.000 0.428 20 S N 4.107 119.604 115.700 -0.338 0.000 2.521 20 S HA 0.783 5.252 4.470 -0.001 0.000 0.295 20 S C -1.180 173.249 174.600 -0.285 0.000 1.098 20 S CA -0.489 57.535 58.200 -0.294 0.000 0.999 20 S CB 1.642 64.737 63.200 -0.175 0.000 1.034 20 S HN 0.395 nan 8.310 nan 0.000 0.483 21 L N 2.826 123.858 121.223 -0.318 0.000 2.334 21 L HA 0.711 5.051 4.340 -0.001 0.000 0.276 21 L C 0.386 177.211 176.870 -0.074 0.000 1.014 21 L CA -0.132 54.590 54.840 -0.195 0.000 0.815 21 L CB 1.708 43.554 42.059 -0.354 0.000 1.268 21 L HN 0.861 nan 8.230 nan 0.000 0.428 22 T N -0.603 114.003 114.554 0.087 0.000 2.876 22 T HA 0.596 4.945 4.350 -0.001 0.000 0.289 22 T C -0.780 174.026 174.700 0.176 0.000 1.014 22 T CA -0.666 61.503 62.100 0.115 0.000 0.986 22 T CB 1.446 70.324 68.868 0.016 0.000 1.021 22 T HN 0.625 nan 8.240 nan 0.000 0.458 23 c N 2.747 121.412 118.600 0.108 0.000 2.408 23 c HA 0.879 5.449 4.570 -0.001 0.000 0.321 23 c C -0.161 173.796 174.090 -0.222 0.000 1.245 23 c CA 0.032 56.328 56.329 -0.056 0.000 1.523 23 c CB 0.538 42.905 42.510 -0.239 0.000 2.178 23 c HN 1.093 nan 8.230 nan 0.000 0.488 24 S N 1.798 117.483 115.700 -0.026 0.000 2.627 24 S HA 0.884 5.354 4.470 -0.001 0.000 0.283 24 S C -0.604 174.139 174.600 0.239 0.000 1.127 24 S CA -0.465 57.770 58.200 0.058 0.000 0.863 24 S CB 2.272 65.492 63.200 0.032 0.000 1.121 24 S HN 0.961 nan 8.310 nan 0.000 0.479 25 T N -0.815 113.925 114.554 0.310 0.000 2.906 25 T HA 0.854 5.204 4.350 -0.001 0.000 0.295 25 T C -0.745 174.076 174.700 0.201 0.000 1.075 25 T CA -0.804 61.462 62.100 0.277 0.000 1.005 25 T CB 1.512 70.616 68.868 0.393 0.000 1.136 25 T HN 0.688 nan 8.240 nan 0.000 0.498 26 T N -2.473 112.185 114.554 0.173 0.000 2.906 26 T HA 0.689 5.039 4.350 -0.001 0.000 0.295 26 T C 0.996 175.798 174.700 0.170 0.000 1.061 26 T CA -0.213 61.967 62.100 0.132 0.000 1.000 26 T CB 1.137 70.055 68.868 0.084 0.000 1.103 26 T HN 2.152 nan 8.240 nan 0.000 0.486 27 G N -0.451 108.426 108.800 0.127 0.000 2.148 27 G HA2 -0.206 3.753 3.960 -0.001 0.000 0.254 27 G HA3 -0.206 3.753 3.960 -0.001 0.000 0.254 27 G C 0.161 175.126 174.900 0.107 0.000 0.981 27 G CA -0.024 45.151 45.100 0.125 0.000 0.670 27 G HN 1.327 nan 8.290 nan 0.000 0.528 28 c N -0.280 118.369 118.600 0.082 0.000 2.431 28 c HA 0.703 5.273 4.570 -0.001 0.000 0.321 28 c C 1.525 175.602 174.090 -0.021 0.000 1.202 28 c CA 0.128 56.431 56.329 -0.043 0.000 1.398 28 c CB 1.343 43.756 42.510 -0.160 0.000 2.047 28 c HN 0.556 nan 8.230 nan 0.000 0.465 29 E N 1.956 122.127 120.200 -0.048 0.000 2.047 29 E HA -0.039 4.310 4.350 -0.001 0.000 0.191 29 E C 0.281 176.873 176.600 -0.013 0.000 0.987 29 E CA 1.079 57.466 56.400 -0.021 0.000 0.799 29 E CB 0.281 29.962 29.700 -0.030 0.000 0.752 29 E HN 0.723 nan 8.360 nan 0.000 0.449 30 S N 2.295 117.968 115.700 -0.045 0.000 2.216 30 S HA 0.292 4.761 4.470 -0.001 0.000 0.156 30 S C -2.499 172.062 174.600 -0.065 0.000 1.665 30 S CA -1.062 57.124 58.200 -0.022 0.000 1.262 30 S CB 1.560 64.750 63.200 -0.015 0.000 1.207 30 S HN 0.231 nan 8.310 nan 0.000 0.427 31 P HA 0.435 nan 4.420 nan 0.000 0.277 31 P C -0.943 176.214 177.300 -0.239 0.000 1.240 31 P CA -0.439 62.504 63.100 -0.263 0.000 0.798 31 P CB 0.706 32.181 31.700 -0.375 0.000 0.979 32 F N 1.902 121.585 119.950 -0.445 0.000 2.469 32 F HA 0.557 5.084 4.527 -0.001 0.000 0.332 32 F C -1.126 174.396 175.800 -0.464 0.000 1.103 32 F CA -0.933 56.894 58.000 -0.289 0.000 0.979 32 F CB 0.975 39.891 39.000 -0.141 0.000 1.137 32 F HN 0.110 nan 8.300 nan 0.000 0.463 33 F N 3.018 122.567 119.950 -0.668 0.000 2.480 33 F HA 0.610 5.137 4.527 -0.001 0.000 0.329 33 F C 0.046 175.520 175.800 -0.543 0.000 1.091 33 F CA -0.743 56.982 58.000 -0.459 0.000 0.972 33 F CB 2.072 40.879 39.000 -0.322 0.000 1.150 33 F HN 0.373 nan 8.300 nan 0.000 0.467 34 S N 1.965 117.574 115.700 -0.152 0.000 2.548 34 S HA 0.643 5.113 4.470 -0.001 0.000 0.276 34 S C -1.912 172.624 174.600 -0.107 0.000 1.129 34 S CA -0.525 57.657 58.200 -0.030 0.000 0.931 34 S CB 0.657 63.913 63.200 0.094 0.000 1.068 34 S HN 0.536 nan 8.310 nan 0.000 0.480 35 W N 3.656 124.999 121.300 0.072 0.000 2.689 35 W HA 0.769 5.428 4.660 -0.001 0.000 0.340 35 W C 0.323 176.893 176.519 0.084 0.000 1.060 35 W CA -0.655 56.744 57.345 0.090 0.000 1.218 35 W CB 1.420 30.931 29.460 0.084 0.000 1.410 35 W HN 0.812 nan 8.180 nan 0.000 0.528 36 R N -0.310 120.394 120.500 0.340 0.000 2.716 36 R HA 0.751 5.091 4.340 -0.001 0.000 0.271 36 R C -0.808 175.541 176.300 0.082 0.000 1.028 36 R CA -0.901 55.299 56.100 0.168 0.000 0.883 36 R CB 1.368 31.721 30.300 0.089 0.000 1.250 36 R HN 0.393 nan 8.270 nan 0.000 0.465 37 T N -1.958 112.526 114.554 -0.117 0.000 2.944 37 T HA 0.175 4.524 4.350 -0.001 0.000 0.284 37 T C 0.900 175.515 174.700 -0.142 0.000 1.010 37 T CA -0.792 61.117 62.100 -0.317 0.000 1.025 37 T CB 1.728 70.126 68.868 -0.783 0.000 1.079 37 T HN 0.677 nan 8.240 nan 0.000 0.516 38 Q N -0.058 119.687 119.800 -0.091 0.000 2.297 38 Q HA -0.013 4.327 4.340 -0.001 0.000 0.208 38 Q C 1.555 177.546 176.000 -0.015 0.000 0.981 38 Q CA 1.355 57.146 55.803 -0.020 0.000 0.876 38 Q CB -0.469 28.278 28.738 0.014 0.000 0.921 38 Q HN 0.837 nan 8.270 nan 0.000 0.446 39 I N -3.472 117.078 120.570 -0.033 0.000 3.927 39 I HA 0.189 4.359 4.170 -0.001 0.000 0.332 39 I C -0.868 175.230 176.117 -0.031 0.000 1.485 39 I CA -0.427 60.866 61.300 -0.012 0.000 1.131 39 I CB 0.468 38.483 38.000 0.026 0.000 1.092 39 I HN -0.150 nan 8.210 nan 0.000 0.410 40 D N 2.877 123.243 120.400 -0.057 0.000 2.697 40 D HA -0.154 4.485 4.640 -0.001 0.000 0.235 40 D C 0.234 176.507 176.300 -0.045 0.000 1.167 40 D CA 1.316 55.290 54.000 -0.043 0.000 0.656 40 D CB -0.815 39.979 40.800 -0.010 0.000 1.025 40 D HN 0.735 nan 8.370 nan 0.000 0.419 41 S N -0.941 114.700 115.700 -0.097 0.000 2.766 41 S HA 0.815 5.285 4.470 -0.001 0.000 0.307 41 S C -2.282 172.273 174.600 -0.076 0.000 1.121 41 S CA -1.266 56.893 58.200 -0.069 0.000 0.980 41 S CB 2.336 65.493 63.200 -0.072 0.000 1.159 41 S HN -0.077 nan 8.310 nan 0.000 0.546 42 P HA 0.175 nan 4.420 nan 0.000 0.269 42 P C 0.360 177.656 177.300 -0.007 0.000 1.217 42 P CA -0.339 62.761 63.100 0.001 0.000 0.783 42 P CB 0.424 32.139 31.700 0.024 0.000 0.898 43 L N 0.155 121.405 121.223 0.044 0.000 2.270 43 L HA -0.013 4.327 4.340 -0.001 0.000 0.210 43 L C 0.436 177.394 176.870 0.146 0.000 1.104 43 L CA 0.411 55.334 54.840 0.138 0.000 0.804 43 L CB -0.646 41.484 42.059 0.119 0.000 0.937 43 L HN 0.439 nan 8.230 nan 0.000 0.450 44 N N 1.154 119.893 118.700 0.066 0.000 2.727 44 N HA -0.128 4.612 4.740 -0.001 0.000 0.251 44 N C -0.074 175.424 175.510 -0.020 0.000 1.040 44 N CA 1.008 54.081 53.050 0.038 0.000 0.712 44 N CB -1.218 37.315 38.487 0.077 0.000 0.912 44 N HN 0.568 nan 8.380 nan 0.000 0.545 45 G N -0.772 107.990 108.800 -0.062 0.000 2.576 45 G HA2 0.470 4.430 3.960 -0.001 0.000 0.290 45 G HA3 0.470 4.430 3.960 -0.001 0.000 0.290 45 G C -1.556 173.260 174.900 -0.140 0.000 1.442 45 G CA -0.746 44.266 45.100 -0.146 0.000 0.792 45 G HN 0.142 nan 8.290 nan 0.000 0.491 46 K N 0.689 120.989 120.400 -0.168 0.000 2.235 46 K HA 0.622 4.942 4.320 -0.001 0.000 0.266 46 K C -0.927 175.567 176.600 -0.176 0.000 0.980 46 K CA -0.486 55.722 56.287 -0.132 0.000 0.849 46 K CB 1.825 34.262 32.500 -0.105 0.000 1.098 46 K HN 0.235 nan 8.250 nan 0.000 0.445 47 V N 3.450 123.288 119.914 -0.127 0.000 2.394 47 V HA 0.290 4.410 4.120 -0.001 0.000 0.282 47 V C -0.278 175.784 176.094 -0.053 0.000 1.031 47 V CA -0.485 61.742 62.300 -0.122 0.000 0.881 47 V CB 1.633 33.444 31.823 -0.019 0.000 0.982 47 V HN 0.811 nan 8.190 nan 0.000 0.451 48 T N 4.848 119.369 114.554 -0.055 0.000 2.815 48 T HA 0.373 4.722 4.350 -0.001 0.000 0.289 48 T C -0.254 174.437 174.700 -0.016 0.000 1.000 48 T CA -0.459 61.623 62.100 -0.030 0.000 0.958 48 T CB 0.414 69.254 68.868 -0.047 0.000 0.944 48 T HN 0.686 nan 8.240 nan 0.000 0.442 49 N N 2.951 121.656 118.700 0.008 0.000 2.422 49 N HA 0.412 5.151 4.740 -0.001 0.000 0.266 49 N C -0.618 174.913 175.510 0.035 0.000 1.007 49 N CA -0.456 52.606 53.050 0.020 0.000 0.941 49 N CB 1.445 39.956 38.487 0.039 0.000 1.115 49 N HN 0.568 nan 8.380 nan 0.000 0.492 50 E N 1.562 121.775 120.200 0.022 0.000 2.304 50 E HA 0.350 4.699 4.350 -0.001 0.000 0.277 50 E C 0.355 176.990 176.600 0.058 0.000 0.898 50 E CA -0.445 55.978 56.400 0.039 0.000 0.764 50 E CB 1.427 31.135 29.700 0.014 0.000 1.216 50 E HN 0.670 nan 8.360 nan 0.000 0.419 51 G N 2.612 111.462 108.800 0.082 0.000 2.634 51 G HA2 -0.395 3.565 3.960 -0.001 0.000 0.318 51 G HA3 -0.395 3.565 3.960 -0.001 0.000 0.318 51 G C 0.657 175.653 174.900 0.159 0.000 1.207 51 G CA 0.803 45.959 45.100 0.093 0.000 0.987 51 G HN 0.818 nan 8.290 nan 0.000 0.547 52 T N -2.176 112.468 114.554 0.150 0.000 3.243 52 T HA 0.587 4.937 4.350 -0.001 0.000 0.264 52 T C 0.268 175.075 174.700 0.179 0.000 1.000 52 T CA 1.107 63.356 62.100 0.249 0.000 0.901 52 T CB 0.551 69.526 68.868 0.178 0.000 1.083 52 T HN 1.061 nan 8.240 nan 0.000 0.559 53 T N 0.543 115.074 114.554 -0.038 0.000 2.900 53 T HA 0.628 4.978 4.350 -0.001 0.000 0.303 53 T C -1.679 172.663 174.700 -0.598 0.000 1.142 53 T CA -0.458 61.418 62.100 -0.373 0.000 1.007 53 T CB 2.074 70.854 68.868 -0.146 0.000 1.156 53 T HN 0.156 nan 8.240 nan 0.000 0.490 54 S N 1.713 116.959 115.700 -0.756 0.000 2.557 54 S HA 0.697 5.167 4.470 -0.001 0.000 0.291 54 S C -0.969 173.607 174.600 -0.040 0.000 1.116 54 S CA -0.408 57.574 58.200 -0.365 0.000 0.992 54 S CB 1.343 64.330 63.200 -0.355 0.000 1.028 54 S HN 0.742 nan 8.310 nan 0.000 0.484 55 T N 4.750 119.279 114.554 -0.042 0.000 2.797 55 T HA 0.502 4.851 4.350 -0.001 0.000 0.279 55 T C -1.098 173.443 174.700 -0.265 0.000 0.991 55 T CA -0.416 61.618 62.100 -0.109 0.000 0.979 55 T CB 1.135 69.934 68.868 -0.114 0.000 0.943 55 T HN 0.507 nan 8.240 nan 0.000 0.444 56 L N 4.139 125.052 121.223 -0.518 0.000 2.295 56 L HA 0.534 4.873 4.340 -0.001 0.000 0.281 56 L C -0.361 176.185 176.870 -0.540 0.000 1.018 56 L CA -0.065 54.315 54.840 -0.766 0.000 0.841 56 L CB 0.642 41.780 42.059 -1.535 0.000 1.218 56 L HN 0.553 nan 8.230 nan 0.000 0.424 57 T N 6.609 120.937 114.554 -0.376 0.000 2.749 57 T HA 0.515 4.864 4.350 -0.001 0.000 0.287 57 T C 0.068 174.605 174.700 -0.272 0.000 0.970 57 T CA -0.137 61.787 62.100 -0.293 0.000 0.980 57 T CB 0.682 69.430 68.868 -0.200 0.000 0.924 57 T HN 0.545 nan 8.240 nan 0.000 0.456 58 M N 4.134 123.567 119.600 -0.279 0.000 2.047 58 M HA 0.361 4.841 4.480 -0.001 0.000 0.342 58 M C 0.137 176.332 176.300 -0.175 0.000 1.058 58 M CA -0.256 54.909 55.300 -0.225 0.000 0.991 58 M CB 0.598 33.045 32.600 -0.256 0.000 1.474 58 M HN 0.506 nan 8.290 nan 0.000 0.419 59 N N 4.863 123.483 118.700 -0.134 0.000 2.558 59 N HA 0.474 5.213 4.740 -0.001 0.000 0.285 59 N C -2.773 172.686 175.510 -0.085 0.000 1.112 59 N CA -1.014 51.970 53.050 -0.109 0.000 0.857 59 N CB 2.016 40.443 38.487 -0.099 0.000 1.376 59 N HN 0.436 nan 8.380 nan 0.000 0.526 60 P HA 0.286 nan 4.420 nan 0.000 0.285 60 P C -0.288 176.942 177.300 -0.116 0.000 1.269 60 P CA -0.463 62.578 63.100 -0.099 0.000 0.844 60 P CB 1.650 33.298 31.700 -0.087 0.000 1.094 61 V N 1.593 121.422 119.914 -0.141 0.000 2.694 61 V HA 0.206 4.326 4.120 -0.001 0.000 0.306 61 V C 1.129 177.114 176.094 -0.182 0.000 1.054 61 V CA 0.833 63.037 62.300 -0.159 0.000 1.161 61 V CB 0.258 31.974 31.823 -0.178 0.000 0.916 61 V HN 0.973 nan 8.190 nan 0.000 0.490 62 S N 3.706 119.302 115.700 -0.173 0.000 2.806 62 S HA 0.571 5.041 4.470 -0.001 0.000 0.306 62 S C 0.246 174.693 174.600 -0.255 0.000 1.167 62 S CA -0.653 57.419 58.200 -0.213 0.000 0.847 62 S CB 0.933 64.087 63.200 -0.077 0.000 1.216 62 S HN 0.238 nan 8.310 nan 0.000 0.532 63 F N 1.339 121.223 119.950 -0.110 0.000 2.365 63 F HA 0.192 4.719 4.527 -0.001 0.000 0.300 63 F C 2.504 178.246 175.800 -0.098 0.000 1.090 63 F CA 1.285 59.198 58.000 -0.146 0.000 1.408 63 F CB -0.675 38.212 39.000 -0.189 0.000 1.060 63 F HN 0.831 nan 8.300 nan 0.000 0.534 64 G N -0.766 108.091 108.800 0.095 0.000 2.776 64 G HA2 -0.190 3.769 3.960 -0.001 0.000 0.209 64 G HA3 -0.190 3.769 3.960 -0.001 0.000 0.209 64 G C 0.964 175.959 174.900 0.158 0.000 1.145 64 G CA 0.341 45.504 45.100 0.106 0.000 0.791 64 G HN 0.373 nan 8.290 nan 0.000 0.530 65 N N -0.479 118.285 118.700 0.106 0.000 2.203 65 N HA 0.113 4.852 4.740 -0.001 0.000 0.207 65 N C 0.358 175.972 175.510 0.174 0.000 1.130 65 N CA -0.171 53.019 53.050 0.233 0.000 0.861 65 N CB 0.672 39.225 38.487 0.110 0.000 1.005 65 N HN 0.329 nan 8.380 nan 0.000 0.507 66 E N 1.847 122.006 120.200 -0.068 0.000 1.802 66 E HA 0.032 4.382 4.350 -0.001 0.000 0.265 66 E C -0.857 175.520 176.600 -0.370 0.000 1.168 66 E CA -0.011 56.325 56.400 -0.106 0.000 1.033 66 E CB -0.118 29.548 29.700 -0.055 0.000 1.095 66 E HN 0.231 nan 8.360 nan 0.000 0.436 67 H N 0.581 119.664 119.070 0.022 0.000 3.008 67 H HA 0.169 4.725 4.556 -0.001 0.000 0.354 67 H C -1.117 174.160 175.328 -0.085 0.000 1.252 67 H CA -0.876 55.082 56.048 -0.150 0.000 1.117 67 H CB 1.892 31.311 29.762 -0.571 0.000 1.857 67 H HN 0.251 nan 8.280 nan 0.000 0.547 68 S N 1.501 117.239 115.700 0.063 0.000 2.411 68 S HA 0.327 4.797 4.470 -0.001 0.000 0.294 68 S C -0.997 173.612 174.600 0.014 0.000 1.115 68 S CA -0.463 57.794 58.200 0.095 0.000 1.071 68 S CB -0.632 62.615 63.200 0.078 0.000 0.967 68 S HN 0.298 nan 8.310 nan 0.000 0.488 69 Y N 4.067 124.479 120.300 0.188 0.000 2.308 69 Y HA 0.511 5.061 4.550 -0.001 0.000 0.329 69 Y C 0.088 176.145 175.900 0.261 0.000 1.111 69 Y CA -0.560 57.681 58.100 0.236 0.000 1.179 69 Y CB 1.035 39.658 38.460 0.272 0.000 1.201 69 Y HN 0.482 nan 8.280 nan 0.000 0.483 70 L N 3.760 125.201 121.223 0.363 0.000 2.325 70 L HA 0.442 4.781 4.340 -0.001 0.000 0.281 70 L C -0.848 176.036 176.870 0.023 0.000 1.004 70 L CA -0.482 54.460 54.840 0.170 0.000 0.823 70 L CB 1.496 43.605 42.059 0.083 0.000 1.236 70 L HN 0.692 nan 8.230 nan 0.000 0.415 71 c N 2.496 120.940 118.600 -0.260 0.000 2.319 71 c HA 0.734 5.304 4.570 -0.001 0.000 0.335 71 c C 0.307 174.214 174.090 -0.306 0.000 1.274 71 c CA -0.125 55.786 56.329 -0.697 0.000 1.806 71 c CB 0.505 42.406 42.510 -1.016 0.000 2.329 71 c HN 0.840 nan 8.230 nan 0.000 0.524 72 T N 5.299 119.708 114.554 -0.241 0.000 2.786 72 T HA 0.650 5.000 4.350 -0.001 0.000 0.283 72 T C -0.199 174.452 174.700 -0.081 0.000 0.992 72 T CA -0.132 61.910 62.100 -0.098 0.000 0.954 72 T CB 1.230 70.078 68.868 -0.035 0.000 0.934 72 T HN 1.004 nan 8.240 nan 0.000 0.440 73 A N 3.130 125.928 122.820 -0.037 0.000 2.288 73 A HA 0.702 5.021 4.320 -0.001 0.000 0.320 73 A C 0.245 177.871 177.584 0.070 0.000 1.217 73 A CA -0.649 51.327 52.037 -0.102 0.000 0.840 73 A CB 0.525 19.522 19.000 -0.004 0.000 1.179 73 A HN 0.679 nan 8.150 nan 0.000 0.504 74 T N 1.631 116.145 114.554 -0.067 0.000 2.758 74 T HA 0.394 4.744 4.350 -0.001 0.000 0.285 74 T C -0.784 173.769 174.700 -0.245 0.000 0.981 74 T CA -0.203 61.867 62.100 -0.050 0.000 0.965 74 T CB 0.762 69.632 68.868 0.002 0.000 0.927 74 T HN 0.704 nan 8.240 nan 0.000 0.448 75 c N 5.261 123.587 118.600 -0.457 0.000 2.335 75 c HA 0.493 5.062 4.570 -0.001 0.000 0.318 75 c C 0.913 174.769 174.090 -0.392 0.000 1.150 75 c CA -0.135 55.799 56.329 -0.658 0.000 1.466 75 c CB -2.095 39.508 42.510 -1.511 0.000 2.024 75 c HN 1.154 nan 8.230 nan 0.000 0.429 76 E N 1.878 121.933 120.200 -0.242 0.000 3.056 76 E HA -0.288 4.061 4.350 -0.001 0.000 0.385 76 E C 0.878 177.405 176.600 -0.123 0.000 1.474 76 E CA 1.680 57.986 56.400 -0.157 0.000 1.245 76 E CB -1.461 28.152 29.700 -0.145 0.000 1.631 76 E HN 0.794 nan 8.360 nan 0.000 0.513 77 S N 1.162 116.805 115.700 -0.095 0.000 2.557 77 S HA 0.292 4.762 4.470 -0.001 0.000 0.223 77 S C 0.460 175.041 174.600 -0.033 0.000 0.969 77 S CA -0.167 57.998 58.200 -0.058 0.000 0.927 77 S CB 0.238 63.413 63.200 -0.042 0.000 0.806 77 S HN 0.220 nan 8.310 nan 0.000 0.489 78 R N 1.244 121.718 120.500 -0.043 0.000 2.486 78 R HA 0.618 4.958 4.340 -0.001 0.000 0.286 78 R C -0.670 175.708 176.300 0.131 0.000 0.999 78 R CA -0.328 55.805 56.100 0.055 0.000 0.993 78 R CB 0.923 31.291 30.300 0.114 0.000 1.084 78 R HN 0.168 nan 8.270 nan 0.000 0.487 79 K N 2.473 122.986 120.400 0.189 0.000 2.482 79 K HA 0.443 4.763 4.320 -0.001 0.000 0.251 79 K C -1.176 175.507 176.600 0.138 0.000 0.936 79 K CA -0.499 55.897 56.287 0.182 0.000 0.791 79 K CB 1.890 34.437 32.500 0.079 0.000 1.213 79 K HN 0.261 nan 8.250 nan 0.000 0.428 80 L N 2.536 123.814 121.223 0.093 0.000 2.354 80 L HA 0.520 4.859 4.340 -0.001 0.000 0.269 80 L C -0.438 176.393 176.870 -0.066 0.000 1.005 80 L CA -0.758 54.027 54.840 -0.091 0.000 0.819 80 L CB 2.124 43.938 42.059 -0.408 0.000 1.311 80 L HN 0.742 nan 8.230 nan 0.000 0.423 81 E N 2.011 122.168 120.200 -0.072 0.000 2.340 81 E HA 0.622 4.972 4.350 -0.001 0.000 0.273 81 E C -1.612 174.954 176.600 -0.057 0.000 0.891 81 E CA -1.078 55.285 56.400 -0.062 0.000 0.757 81 E CB 3.249 32.928 29.700 -0.036 0.000 1.231 81 E HN 0.402 nan 8.360 nan 0.000 0.439 82 K N 1.303 121.670 120.400 -0.056 0.000 2.525 82 K HA 0.522 4.841 4.320 -0.001 0.000 0.254 82 K C -1.149 175.459 176.600 0.013 0.000 0.934 82 K CA -0.621 55.653 56.287 -0.023 0.000 0.802 82 K CB 2.194 34.679 32.500 -0.025 0.000 1.295 82 K HN 0.706 nan 8.250 nan 0.000 0.433 83 G N 3.282 112.116 108.800 0.056 0.000 2.400 83 G HA2 0.658 4.617 3.960 -0.001 0.000 0.333 83 G HA3 0.658 4.617 3.960 -0.001 0.000 0.333 83 G C -0.887 174.106 174.900 0.155 0.000 1.143 83 G CA -0.675 44.495 45.100 0.117 0.000 0.914 83 G HN 0.508 nan 8.290 nan 0.000 0.480 84 I N 0.793 121.507 120.570 0.239 0.000 2.418 84 I HA 0.258 4.428 4.170 -0.001 0.000 0.287 84 I C -0.056 176.223 176.117 0.269 0.000 1.008 84 I CA -0.537 60.910 61.300 0.245 0.000 1.104 84 I CB 2.322 40.492 38.000 0.283 0.000 1.264 84 I HN 0.324 nan 8.210 nan 0.000 0.438 85 Q N 5.239 125.164 119.800 0.208 0.000 2.322 85 Q HA 0.397 4.737 4.340 -0.001 0.000 0.256 85 Q C -1.201 174.935 176.000 0.228 0.000 0.960 85 Q CA -0.491 55.431 55.803 0.198 0.000 0.934 85 Q CB 1.627 30.446 28.738 0.136 0.000 1.200 85 Q HN 0.473 nan 8.270 nan 0.000 0.435 86 V N 5.062 125.140 119.914 0.272 0.000 2.364 86 V HA 0.231 4.351 4.120 -0.001 0.000 0.272 86 V C -0.221 175.993 176.094 0.200 0.000 1.036 86 V CA -0.330 62.126 62.300 0.259 0.000 0.880 86 V CB 1.321 33.317 31.823 0.289 0.000 0.991 86 V HN 0.751 nan 8.190 nan 0.000 0.460 87 E N 5.011 125.330 120.200 0.198 0.000 2.166 87 E HA 0.579 4.929 4.350 -0.001 0.000 0.275 87 E C -0.591 176.143 176.600 0.223 0.000 0.941 87 E CA -0.553 55.955 56.400 0.181 0.000 0.784 87 E CB 2.470 32.261 29.700 0.153 0.000 1.115 87 E HN 0.735 nan 8.360 nan 0.000 0.399 88 I N 0.272 120.970 120.570 0.215 0.000 2.707 88 I HA 0.708 4.877 4.170 -0.001 0.000 0.309 88 I C -0.827 175.515 176.117 0.374 0.000 1.001 88 I CA -0.907 60.514 61.300 0.201 0.000 1.129 88 I CB 1.145 39.149 38.000 0.005 0.000 1.308 88 I HN 0.566 nan 8.210 nan 0.000 0.466 89 Y N 1.435 121.823 120.300 0.146 0.000 2.750 89 Y HA 0.742 5.291 4.550 -0.001 0.000 0.335 89 Y C -1.496 174.494 175.900 0.149 0.000 1.252 89 Y CA -1.234 56.990 58.100 0.207 0.000 1.064 89 Y CB 0.985 39.498 38.460 0.088 0.000 1.321 89 Y HN 0.698 nan 8.280 nan 0.000 0.451 90 S N 1.607 117.380 115.700 0.123 0.000 2.619 90 S HA 0.718 5.188 4.470 -0.001 0.000 0.280 90 S C -2.246 172.563 174.600 0.348 0.000 1.150 90 S CA -0.372 57.850 58.200 0.037 0.000 0.978 90 S CB 0.615 63.867 63.200 0.086 0.000 1.041 90 S HN 0.789 nan 8.310 nan 0.000 0.485 91 F N 7.543 127.564 119.950 0.119 0.000 2.675 91 F HA 0.394 4.920 4.527 -0.001 0.000 0.390 91 F C -2.342 173.519 175.800 0.101 0.000 1.421 91 F CA -1.644 56.456 58.000 0.167 0.000 1.091 91 F CB 1.360 40.532 39.000 0.286 0.000 2.085 91 F HN 0.403 nan 8.300 nan 0.000 0.525 92 P HA -0.013 nan 4.420 nan 0.000 0.227 92 P C -0.468 176.790 177.300 -0.071 0.000 1.161 92 P CA 0.905 64.003 63.100 -0.003 0.000 0.788 92 P CB 0.482 32.182 31.700 0.000 0.000 0.822 93 K N -0.424 119.914 120.400 -0.104 0.000 2.435 93 K HA 0.400 4.720 4.320 -0.001 0.000 0.251 93 K C -0.789 175.691 176.600 -0.199 0.000 0.954 93 K CA -0.941 55.272 56.287 -0.125 0.000 0.820 93 K CB 1.516 33.982 32.500 -0.056 0.000 1.292 93 K HN -0.279 nan 8.250 nan 0.000 0.436 94 D N 2.264 122.565 120.400 -0.165 0.000 2.368 94 D HA 0.166 4.806 4.640 -0.001 0.000 0.240 94 D C -2.087 174.156 176.300 -0.094 0.000 1.169 94 D CA -0.962 52.942 54.000 -0.161 0.000 0.906 94 D CB 0.513 41.246 40.800 -0.111 0.000 1.187 94 D HN 0.265 nan 8.370 nan 0.000 0.435 95 P HA 0.102 nan 4.420 nan 0.000 0.270 95 P C -0.563 176.717 177.300 -0.033 0.000 1.223 95 P CA 0.096 63.190 63.100 -0.010 0.000 0.785 95 P CB 0.687 32.400 31.700 0.021 0.000 0.923 96 E N 0.833 121.012 120.200 -0.034 0.000 2.187 96 E HA 0.418 4.767 4.350 -0.001 0.000 0.268 96 E C -0.572 175.886 176.600 -0.237 0.000 0.896 96 E CA -0.610 55.703 56.400 -0.145 0.000 0.766 96 E CB 1.257 30.863 29.700 -0.156 0.000 1.142 96 E HN 0.336 nan 8.360 nan 0.000 0.408 97 I N 3.417 123.829 120.570 -0.262 0.000 2.321 97 I HA 0.219 4.388 4.170 -0.001 0.000 0.291 97 I C -0.555 175.367 176.117 -0.325 0.000 0.998 97 I CA -0.443 60.745 61.300 -0.187 0.000 1.227 97 I CB 0.619 38.581 38.000 -0.063 0.000 1.368 97 I HN 0.447 nan 8.210 nan 0.000 0.466 98 H N 6.208 125.305 119.070 0.045 0.000 2.466 98 H HA 0.637 5.192 4.556 -0.001 0.000 0.338 98 H C -0.825 174.532 175.328 0.049 0.000 1.091 98 H CA -0.547 55.526 56.048 0.041 0.000 1.207 98 H CB 1.577 31.360 29.762 0.035 0.000 1.466 98 H HN 0.380 nan 8.280 nan 0.000 0.493 99 L N 1.343 122.654 121.223 0.146 0.000 2.362 99 L HA 0.254 4.594 4.340 -0.001 0.000 0.271 99 L C 0.941 177.860 176.870 0.082 0.000 1.002 99 L CA -0.613 54.289 54.840 0.103 0.000 0.818 99 L CB 2.139 44.246 42.059 0.080 0.000 1.298 99 L HN 0.750 nan 8.230 nan 0.000 0.420 100 S N 0.043 115.777 115.700 0.057 0.000 2.481 100 S HA 0.259 4.729 4.470 -0.001 0.000 0.231 100 S C 0.665 175.277 174.600 0.020 0.000 0.996 100 S CA 0.365 58.585 58.200 0.033 0.000 0.942 100 S CB 0.048 63.259 63.200 0.018 0.000 0.768 100 S HN 0.932 nan 8.310 nan 0.000 0.520 101 G N 1.007 109.820 108.800 0.022 0.000 2.321 101 G HA2 0.451 4.411 3.960 -0.001 0.000 0.296 101 G HA3 0.451 4.411 3.960 -0.001 0.000 0.296 101 G C -3.416 171.502 174.900 0.029 0.000 1.287 101 G CA -0.839 44.270 45.100 0.015 0.000 0.846 101 G HN 0.111 nan 8.290 nan 0.000 0.508 102 P HA 0.417 nan 4.420 nan 0.000 0.272 102 P C -0.532 176.828 177.300 0.101 0.000 1.223 102 P CA -0.267 62.891 63.100 0.097 0.000 0.784 102 P CB 0.990 32.726 31.700 0.061 0.000 0.923 103 L N 2.130 123.440 121.223 0.145 0.000 2.361 103 L HA 0.193 4.532 4.340 -0.001 0.000 0.278 103 L C 1.067 178.015 176.870 0.129 0.000 1.113 103 L CA 0.706 55.590 54.840 0.073 0.000 0.849 103 L CB -0.223 41.867 42.059 0.052 0.000 1.155 103 L HN 0.313 nan 8.230 nan 0.000 0.452 104 E N 2.506 122.737 120.200 0.051 0.000 2.199 104 E HA 0.529 4.879 4.350 -0.001 0.000 0.265 104 E C -0.597 176.012 176.600 0.014 0.000 0.882 104 E CA -0.964 55.475 56.400 0.066 0.000 0.759 104 E CB 1.763 31.480 29.700 0.029 0.000 1.148 104 E HN 0.669 nan 8.360 nan 0.000 0.412 105 A N 2.154 124.992 122.820 0.030 0.000 2.566 105 A HA 0.357 4.677 4.320 -0.001 0.000 0.245 105 A C 1.287 178.870 177.584 -0.002 0.000 1.056 105 A CA 1.112 53.156 52.037 0.011 0.000 0.757 105 A CB -0.459 18.554 19.000 0.023 0.000 0.979 105 A HN 0.929 nan 8.150 nan 0.000 0.508 106 G N 1.966 110.757 108.800 -0.015 0.000 2.199 106 G HA2 -0.224 3.736 3.960 -0.001 0.000 0.254 106 G HA3 -0.224 3.736 3.960 -0.001 0.000 0.254 106 G C 0.247 175.129 174.900 -0.030 0.000 0.982 106 G CA 0.736 45.826 45.100 -0.016 0.000 0.632 106 G HN 0.833 nan 8.290 nan 0.000 0.529 107 K N 1.560 121.933 120.400 -0.046 0.000 2.164 107 K HA 0.473 4.793 4.320 -0.001 0.000 0.258 107 K C -2.560 173.981 176.600 -0.098 0.000 0.951 107 K CA -1.870 54.384 56.287 -0.055 0.000 0.844 107 K CB 2.628 35.103 32.500 -0.042 0.000 1.099 107 K HN 0.086 nan 8.250 nan 0.000 0.435 108 P HA 0.103 nan 4.420 nan 0.000 0.268 108 P C -0.791 176.418 177.300 -0.152 0.000 1.205 108 P CA -0.243 62.782 63.100 -0.125 0.000 0.771 108 P CB 0.671 32.332 31.700 -0.066 0.000 0.858 109 I N 2.194 122.613 120.570 -0.251 0.000 2.498 109 I HA 0.318 4.488 4.170 -0.001 0.000 0.290 109 I C -0.621 175.432 176.117 -0.106 0.000 1.032 109 I CA -0.234 60.943 61.300 -0.205 0.000 1.073 109 I CB 2.032 39.843 38.000 -0.316 0.000 1.251 109 I HN 0.157 nan 8.210 nan 0.000 0.426 110 T N 6.619 121.166 114.554 -0.011 0.000 2.749 110 T HA 0.535 4.885 4.350 -0.001 0.000 0.287 110 T C -0.643 174.115 174.700 0.097 0.000 0.970 110 T CA -0.369 61.764 62.100 0.055 0.000 0.980 110 T CB 0.998 69.891 68.868 0.042 0.000 0.924 110 T HN 0.303 nan 8.240 nan 0.000 0.456 111 V N 4.556 124.561 119.914 0.151 0.000 2.398 111 V HA 0.494 4.614 4.120 -0.001 0.000 0.286 111 V C 0.144 176.324 176.094 0.144 0.000 1.026 111 V CA -0.803 61.594 62.300 0.163 0.000 0.868 111 V CB 1.559 33.508 31.823 0.210 0.000 0.982 111 V HN 0.696 nan 8.190 nan 0.000 0.443 112 K N 3.862 124.360 120.400 0.163 0.000 2.358 112 K HA 0.557 4.876 4.320 -0.001 0.000 0.260 112 K C -1.304 175.435 176.600 0.231 0.000 0.956 112 K CA -0.373 56.021 56.287 0.178 0.000 0.834 112 K CB 1.505 34.101 32.500 0.161 0.000 1.102 112 K HN 0.770 nan 8.250 nan 0.000 0.431 113 c N 4.267 122.971 118.600 0.174 0.000 2.281 113 c HA 0.626 5.195 4.570 -0.001 0.000 0.323 113 c C -0.409 173.779 174.090 0.165 0.000 1.270 113 c CA -0.246 56.172 56.329 0.149 0.000 1.559 113 c CB -0.333 42.240 42.510 0.104 0.000 2.239 113 c HN 0.845 nan 8.230 nan 0.000 0.488 114 S N 4.786 120.592 115.700 0.176 0.000 2.536 114 S HA 0.866 5.335 4.470 -0.001 0.000 0.298 114 S C -1.117 173.550 174.600 0.112 0.000 1.083 114 S CA -0.619 57.669 58.200 0.147 0.000 0.995 114 S CB 1.583 64.882 63.200 0.165 0.000 1.058 114 S HN 0.765 nan 8.310 nan 0.000 0.488 115 V N 1.268 121.238 119.914 0.093 0.000 2.483 115 V HA 0.804 4.924 4.120 -0.001 0.000 0.297 115 V C 0.343 176.485 176.094 0.079 0.000 1.027 115 V CA -0.747 61.611 62.300 0.097 0.000 0.855 115 V CB 0.838 32.760 31.823 0.166 0.000 0.995 115 V HN 1.224 nan 8.190 nan 0.000 0.424 116 A N 2.683 125.546 122.820 0.072 0.000 2.293 116 A HA 0.691 5.011 4.320 -0.001 0.000 0.302 116 A C 0.290 177.929 177.584 0.091 0.000 1.119 116 A CA -0.309 51.766 52.037 0.064 0.000 0.823 116 A CB 0.165 19.195 19.000 0.050 0.000 1.097 116 A HN 1.000 nan 8.150 nan 0.000 0.491 117 D N -0.372 120.082 120.400 0.089 0.000 2.689 117 D HA -0.126 4.514 4.640 -0.001 0.000 0.237 117 D C -0.327 176.081 176.300 0.179 0.000 1.148 117 D CA 1.073 55.144 54.000 0.117 0.000 0.656 117 D CB -1.816 39.035 40.800 0.084 0.000 1.050 117 D HN 0.282 nan 8.370 nan 0.000 0.426 118 V N 0.352 120.388 119.914 0.203 0.000 2.617 118 V HA 0.606 4.726 4.120 -0.001 0.000 0.298 118 V C -0.090 176.193 176.094 0.315 0.000 1.048 118 V CA -0.500 61.951 62.300 0.253 0.000 0.964 118 V CB 1.870 33.811 31.823 0.197 0.000 1.004 118 V HN 0.272 nan 8.190 nan 0.000 0.466 119 Y N 5.558 125.966 120.300 0.180 0.000 2.376 119 Y HA 0.494 5.044 4.550 -0.001 0.000 0.321 119 Y C -2.897 173.091 175.900 0.147 0.000 1.189 119 Y CA -1.828 56.382 58.100 0.184 0.000 1.069 119 Y CB 2.775 41.395 38.460 0.268 0.000 1.292 119 Y HN 0.468 nan 8.280 nan 0.000 0.430 120 P HA 0.139 nan 4.420 nan 0.000 0.293 120 P C 0.493 177.564 177.300 -0.381 0.000 1.313 120 P CA -0.241 62.269 63.100 -0.984 0.000 0.787 120 P CB 0.382 31.518 31.700 -0.941 0.000 0.910 121 F N 3.797 123.623 119.950 -0.207 0.000 2.269 121 F HA -0.165 4.361 4.527 -0.000 0.000 0.301 121 F C 1.147 176.908 175.800 -0.066 0.000 1.082 121 F CA 1.480 59.397 58.000 -0.140 0.000 1.360 121 F CB -1.803 37.102 39.000 -0.159 0.000 1.041 121 F HN 0.214 nan 8.300 nan 0.000 0.512 122 D N -0.584 119.527 120.400 -0.483 0.000 2.378 122 D HA -0.128 4.511 4.640 -0.001 0.000 0.222 122 D C 1.413 177.707 176.300 -0.011 0.000 0.980 122 D CA 0.572 54.471 54.000 -0.168 0.000 0.907 122 D CB -0.311 40.263 40.800 -0.376 0.000 0.899 122 D HN 0.213 nan 8.370 nan 0.000 0.527 123 R N -0.247 120.229 120.500 -0.039 0.000 2.432 123 R HA 0.308 4.648 4.340 -0.001 0.000 0.260 123 R C -0.087 176.273 176.300 0.101 0.000 0.935 123 R CA -0.528 55.581 56.100 0.015 0.000 1.080 123 R CB -0.260 30.000 30.300 -0.066 0.000 1.155 123 R HN 0.282 nan 8.270 nan 0.000 0.531 124 L N 1.123 122.442 121.223 0.159 0.000 2.334 124 L HA 0.324 4.664 4.340 -0.001 0.000 0.277 124 L C -0.319 176.757 176.870 0.344 0.000 1.075 124 L CA -0.046 54.907 54.840 0.190 0.000 0.804 124 L CB 1.209 43.363 42.059 0.160 0.000 1.174 124 L HN -0.001 nan 8.230 nan 0.000 0.438 125 E N 4.942 125.297 120.200 0.258 0.000 2.218 125 E HA 0.417 4.767 4.350 -0.001 0.000 0.263 125 E C -1.475 175.246 176.600 0.201 0.000 0.879 125 E CA -0.513 56.023 56.400 0.225 0.000 0.762 125 E CB 1.220 31.060 29.700 0.233 0.000 1.166 125 E HN 0.631 nan 8.360 nan 0.000 0.415 126 I N 3.753 124.441 120.570 0.197 0.000 2.339 126 I HA 0.287 4.456 4.170 -0.001 0.000 0.290 126 I C -0.678 175.495 176.117 0.093 0.000 0.994 126 I CA -0.764 60.640 61.300 0.174 0.000 1.191 126 I CB 1.342 39.487 38.000 0.242 0.000 1.343 126 I HN 0.364 nan 8.210 nan 0.000 0.458 127 D N 6.235 126.682 120.400 0.078 0.000 2.217 127 D HA 0.526 5.165 4.640 -0.001 0.000 0.243 127 D C -0.904 175.416 176.300 0.033 0.000 1.054 127 D CA -0.247 53.779 54.000 0.044 0.000 0.838 127 D CB 2.551 43.372 40.800 0.036 0.000 1.162 127 D HN 0.193 nan 8.370 nan 0.000 0.472 128 L N 3.181 124.412 121.223 0.014 0.000 2.325 128 L HA 0.482 4.821 4.340 -0.001 0.000 0.281 128 L C -1.626 175.225 176.870 -0.032 0.000 1.004 128 L CA -0.418 54.420 54.840 -0.002 0.000 0.823 128 L CB 0.976 43.037 42.059 0.002 0.000 1.236 128 L HN 0.249 nan 8.230 nan 0.000 0.415 129 L N 4.432 125.633 121.223 -0.038 0.000 2.341 129 L HA 0.623 4.962 4.340 -0.001 0.000 0.267 129 L C -0.583 176.244 176.870 -0.072 0.000 1.009 129 L CA -0.511 54.298 54.840 -0.052 0.000 0.819 129 L CB 1.882 43.915 42.059 -0.043 0.000 1.323 129 L HN 0.464 nan 8.230 nan 0.000 0.425 130 K N 1.231 121.585 120.400 -0.076 0.000 2.502 130 K HA 0.665 4.985 4.320 -0.001 0.000 0.254 130 K C 0.326 176.927 176.600 0.001 0.000 0.947 130 K CA 0.250 56.490 56.287 -0.077 0.000 0.834 130 K CB 1.175 33.565 32.500 -0.183 0.000 1.112 130 K HN 0.737 nan 8.250 nan 0.000 0.427 131 G N 3.436 112.236 108.800 0.000 0.000 2.531 131 G HA2 -0.268 3.692 3.960 -0.001 0.000 0.274 131 G HA3 -0.268 3.692 3.960 -0.001 0.000 0.274 131 G C -0.262 174.595 174.900 -0.072 0.000 1.159 131 G CA 0.275 45.381 45.100 0.010 0.000 0.969 131 G HN 0.700 nan 8.290 nan 0.000 0.554 132 D N 1.641 121.915 120.400 -0.210 0.000 2.643 132 D HA 0.346 4.986 4.640 -0.001 0.000 0.244 132 D C -0.002 175.923 176.300 -0.625 0.000 1.257 132 D CA 0.225 54.000 54.000 -0.375 0.000 0.831 132 D CB 0.048 40.627 40.800 -0.368 0.000 1.043 132 D HN 0.505 nan 8.370 nan 0.000 0.488 133 H N -0.075 118.971 119.070 -0.040 0.000 2.589 133 H HA 0.363 4.919 4.556 -0.001 0.000 0.351 133 H C -0.545 174.748 175.328 -0.058 0.000 1.074 133 H CA -0.909 55.113 56.048 -0.044 0.000 1.203 133 H CB 2.092 31.826 29.762 -0.046 0.000 1.558 133 H HN -0.087 nan 8.280 nan 0.000 0.522 134 L N 3.113 124.362 121.223 0.044 0.000 2.361 134 L HA 0.145 4.485 4.340 -0.001 0.000 0.278 134 L C 0.483 177.348 176.870 -0.008 0.000 1.113 134 L CA 0.489 55.331 54.840 0.003 0.000 0.849 134 L CB 0.284 42.345 42.059 0.002 0.000 1.155 134 L HN 0.840 nan 8.230 nan 0.000 0.452 135 M N 3.111 122.684 119.600 -0.045 0.000 2.447 135 M HA 0.137 4.616 4.480 -0.001 0.000 0.266 135 M C 0.501 176.779 176.300 -0.037 0.000 1.120 135 M CA 0.773 56.032 55.300 -0.068 0.000 1.166 135 M CB 0.172 32.682 32.600 -0.150 0.000 1.349 135 M HN 0.523 nan 8.290 nan 0.000 0.463 136 K N -0.100 120.284 120.400 -0.026 0.000 2.578 136 K HA 0.331 4.651 4.320 -0.001 0.000 0.269 136 K C -1.716 174.879 176.600 -0.009 0.000 0.941 136 K CA -0.216 56.062 56.287 -0.014 0.000 0.847 136 K CB 2.422 34.919 32.500 -0.004 0.000 1.397 136 K HN -0.087 nan 8.250 nan 0.000 0.422 137 S N 1.969 117.659 115.700 -0.016 0.000 2.538 137 S HA 0.412 4.882 4.470 -0.001 0.000 0.288 137 S C -1.796 172.769 174.600 -0.057 0.000 1.108 137 S CA -0.527 57.663 58.200 -0.017 0.000 0.971 137 S CB 1.664 64.858 63.200 -0.011 0.000 1.041 137 S HN 0.563 nan 8.310 nan 0.000 0.483 138 Q N 2.651 122.400 119.800 -0.085 0.000 2.304 138 Q HA 0.500 4.839 4.340 -0.001 0.000 0.270 138 Q C -1.203 174.584 176.000 -0.354 0.000 1.035 138 Q CA -0.390 55.268 55.803 -0.242 0.000 0.781 138 Q CB 1.488 30.063 28.738 -0.272 0.000 1.261 138 Q HN 0.731 nan 8.270 nan 0.000 0.444 139 E N 2.646 122.608 120.200 -0.396 0.000 2.232 139 E HA 0.388 4.738 4.350 -0.001 0.000 0.264 139 E C -0.757 175.534 176.600 -0.514 0.000 0.973 139 E CA -0.609 55.627 56.400 -0.274 0.000 0.849 139 E CB 1.038 30.679 29.700 -0.098 0.000 1.198 139 E HN 0.619 nan 8.360 nan 0.000 0.407 140 F N 1.256 121.269 119.950 0.104 0.000 2.814 140 F HA 0.141 4.668 4.527 -0.001 0.000 0.326 140 F C 1.516 177.425 175.800 0.182 0.000 1.159 140 F CA -0.220 57.876 58.000 0.159 0.000 1.234 140 F CB 0.065 39.217 39.000 0.254 0.000 1.016 140 F HN 0.390 nan 8.300 nan 0.000 0.510 141 L N -0.941 120.392 121.223 0.184 0.000 2.408 141 L HA -0.225 4.115 4.340 -0.001 0.000 0.220 141 L C 1.157 178.106 176.870 0.132 0.000 1.112 141 L CA 1.430 56.339 54.840 0.114 0.000 0.782 141 L CB -0.448 41.637 42.059 0.043 0.000 0.898 141 L HN 0.220 nan 8.230 nan 0.000 0.442 142 E N 3.137 123.461 120.200 0.207 0.000 2.603 142 E HA -0.083 4.267 4.350 -0.001 0.000 0.242 142 E C -0.557 176.174 176.600 0.219 0.000 1.083 142 E CA -0.016 56.507 56.400 0.205 0.000 0.950 142 E CB 0.064 29.913 29.700 0.249 0.000 0.952 142 E HN 0.380 nan 8.360 nan 0.000 0.498 143 D N 3.034 123.488 120.400 0.089 0.000 2.493 143 D HA 0.032 4.672 4.640 -0.001 0.000 0.240 143 D C -0.073 176.224 176.300 -0.004 0.000 1.142 143 D CA 0.241 54.237 54.000 -0.008 0.000 0.872 143 D CB 0.846 41.636 40.800 -0.018 0.000 1.173 143 D HN 0.496 nan 8.370 nan 0.000 0.467 144 A N 2.890 125.590 122.820 -0.201 0.000 2.524 144 A HA -0.020 4.300 4.320 -0.001 0.000 0.250 144 A C 1.390 178.968 177.584 -0.011 0.000 1.078 144 A CA -0.292 51.657 52.037 -0.147 0.000 0.761 144 A CB 0.197 18.968 19.000 -0.381 0.000 1.012 144 A HN 0.631 nan 8.150 nan 0.000 0.500 145 D N 2.169 122.607 120.400 0.063 0.000 2.183 145 D HA -0.061 4.578 4.640 -0.001 0.000 0.203 145 D C 0.994 177.299 176.300 0.009 0.000 0.969 145 D CA 0.959 54.982 54.000 0.038 0.000 0.842 145 D CB 0.388 41.220 40.800 0.054 0.000 0.957 145 D HN 0.628 nan 8.370 nan 0.000 0.484 146 R N -0.527 119.977 120.500 0.006 0.000 3.317 146 R HA 0.373 4.712 4.340 -0.001 0.000 0.259 146 R C -1.164 175.089 176.300 -0.078 0.000 1.143 146 R CA -0.745 55.326 56.100 -0.048 0.000 0.969 146 R CB 1.213 31.472 30.300 -0.069 0.000 1.465 146 R HN -0.255 nan 8.270 nan 0.000 0.430 147 K N 1.079 121.319 120.400 -0.268 0.000 2.507 147 K HA 0.365 4.685 4.320 -0.001 0.000 0.253 147 K C -1.502 174.592 176.600 -0.843 0.000 0.969 147 K CA -0.416 55.499 56.287 -0.621 0.000 0.908 147 K CB 1.842 33.690 32.500 -1.087 0.000 1.127 147 K HN 0.637 nan 8.250 nan 0.000 0.437 148 S N 1.525 117.028 115.700 -0.329 0.000 2.656 148 S HA 0.491 4.961 4.470 -0.001 0.000 0.273 148 S C -1.285 173.487 174.600 0.286 0.000 1.168 148 S CA -1.075 57.096 58.200 -0.048 0.000 0.817 148 S CB 0.766 63.967 63.200 0.001 0.000 1.146 148 S HN 0.182 nan 8.310 nan 0.000 0.475 149 L N 2.081 123.472 121.223 0.279 0.000 2.305 149 L HA 0.613 4.953 4.340 -0.001 0.000 0.281 149 L C 0.054 177.038 176.870 0.189 0.000 1.085 149 L CA 0.538 55.541 54.840 0.272 0.000 0.813 149 L CB 0.493 42.667 42.059 0.192 0.000 1.157 149 L HN 0.681 nan 8.230 nan 0.000 0.436 150 E N 1.600 121.911 120.200 0.186 0.000 2.288 150 E HA 0.465 4.815 4.350 -0.001 0.000 0.268 150 E C -0.856 175.745 176.600 0.002 0.000 0.885 150 E CA -0.574 55.865 56.400 0.064 0.000 0.767 150 E CB 1.960 31.662 29.700 0.003 0.000 1.220 150 E HN 0.361 nan 8.360 nan 0.000 0.427 151 T N 2.919 117.443 114.554 -0.051 0.000 2.749 151 T HA 0.386 4.735 4.350 -0.001 0.000 0.287 151 T C -0.047 174.565 174.700 -0.146 0.000 0.970 151 T CA -0.698 61.371 62.100 -0.053 0.000 0.980 151 T CB 0.756 69.613 68.868 -0.017 0.000 0.924 151 T HN -0.005 nan 8.240 nan 0.000 0.456 152 K N 2.038 122.329 120.400 -0.180 0.000 2.281 152 K HA 0.793 5.113 4.320 -0.001 0.000 0.242 152 K C -0.319 176.257 176.600 -0.040 0.000 0.971 152 K CA -0.780 55.324 56.287 -0.305 0.000 0.834 152 K CB 2.199 34.198 32.500 -0.835 0.000 1.181 152 K HN 0.756 nan 8.250 nan 0.000 0.435 153 S N 0.314 116.083 115.700 0.114 0.000 2.596 153 S HA 0.634 5.104 4.470 -0.001 0.000 0.270 153 S C -1.270 173.485 174.600 0.259 0.000 1.155 153 S CA -0.998 57.313 58.200 0.186 0.000 0.827 153 S CB 1.483 64.752 63.200 0.116 0.000 1.130 153 S HN 0.539 nan 8.310 nan 0.000 0.467 154 L N 0.434 121.769 121.223 0.188 0.000 2.386 154 L HA 0.733 5.073 4.340 -0.001 0.000 0.271 154 L C -1.120 175.814 176.870 0.107 0.000 0.993 154 L CA -0.332 54.589 54.840 0.135 0.000 0.819 154 L CB 1.825 43.954 42.059 0.117 0.000 1.294 154 L HN 0.942 nan 8.230 nan 0.000 0.414 155 E N 3.114 123.364 120.200 0.083 0.000 2.248 155 E HA 0.605 4.955 4.350 -0.001 0.000 0.267 155 E C -1.794 174.852 176.600 0.076 0.000 0.877 155 E CA -0.579 55.870 56.400 0.082 0.000 0.759 155 E CB 3.114 32.855 29.700 0.069 0.000 1.182 155 E HN 0.408 nan 8.360 nan 0.000 0.418 156 V N 2.221 122.195 119.914 0.099 0.000 2.971 156 V HA 0.512 4.632 4.120 -0.001 0.000 0.309 156 V C -1.372 174.824 176.094 0.170 0.000 1.130 156 V CA -0.255 62.114 62.300 0.114 0.000 0.964 156 V CB 2.640 34.523 31.823 0.099 0.000 1.029 156 V HN 0.710 nan 8.190 nan 0.000 0.427 157 T N 6.769 121.424 114.554 0.167 0.000 2.812 157 T HA 0.769 5.119 4.350 -0.001 0.000 0.282 157 T C -0.967 173.880 174.700 0.245 0.000 0.990 157 T CA -0.145 62.051 62.100 0.160 0.000 0.960 157 T CB 0.911 69.824 68.868 0.075 0.000 0.948 157 T HN 0.751 nan 8.240 nan 0.000 0.438 158 F N -0.465 119.498 119.950 0.021 0.000 2.664 158 F HA 0.815 5.341 4.527 -0.000 0.000 0.317 158 F C -0.790 175.021 175.800 0.019 0.000 1.108 158 F CA -1.180 56.830 58.000 0.018 0.000 0.957 158 F CB 0.894 39.905 39.000 0.019 0.000 1.365 158 F HN 0.267 nan 8.300 nan 0.000 0.475 159 T N 3.068 117.578 114.554 -0.075 0.000 2.756 159 T HA 0.511 4.861 4.350 -0.001 0.000 0.290 159 T C -2.689 171.940 174.700 -0.119 0.000 0.985 159 T CA -1.114 60.881 62.100 -0.175 0.000 0.955 159 T CB 1.157 70.004 68.868 -0.036 0.000 0.930 159 T HN 0.348 nan 8.240 nan 0.000 0.451 160 P HA 0.352 nan 4.420 nan 0.000 0.272 160 P C -0.667 176.651 177.300 0.031 0.000 1.230 160 P CA -0.560 62.521 63.100 -0.032 0.000 0.788 160 P CB 0.552 32.197 31.700 -0.092 0.000 0.949 161 V N -0.762 119.197 119.914 0.075 0.000 3.074 161 V HA 0.362 4.482 4.120 -0.001 0.000 0.314 161 V C 1.161 177.280 176.094 0.042 0.000 1.117 161 V CA -0.713 61.616 62.300 0.049 0.000 1.014 161 V CB 1.377 33.231 31.823 0.051 0.000 1.057 161 V HN 0.254 nan 8.190 nan 0.000 0.438 162 I N 1.954 122.540 120.570 0.027 0.000 2.248 162 I HA -0.153 4.017 4.170 -0.001 0.000 0.248 162 I C 2.476 178.604 176.117 0.017 0.000 1.107 162 I CA 1.854 63.164 61.300 0.018 0.000 1.373 162 I CB -0.427 37.581 38.000 0.013 0.000 1.055 162 I HN 0.949 nan 8.210 nan 0.000 0.418 163 E N -0.575 119.639 120.200 0.023 0.000 2.516 163 E HA -0.164 4.185 4.350 -0.001 0.000 0.199 163 E C 0.914 177.532 176.600 0.031 0.000 1.069 163 E CA 0.604 57.016 56.400 0.021 0.000 0.876 163 E CB -0.543 29.168 29.700 0.017 0.000 0.843 163 E HN 0.501 nan 8.360 nan 0.000 0.530 164 D N 1.144 121.572 120.400 0.046 0.000 2.347 164 D HA 0.043 4.683 4.640 -0.001 0.000 0.215 164 D C 0.904 177.228 176.300 0.041 0.000 0.976 164 D CA 0.024 54.063 54.000 0.065 0.000 0.884 164 D CB 0.144 41.018 40.800 0.122 0.000 0.915 164 D HN 0.265 nan 8.370 nan 0.000 0.526 165 I N 0.286 120.866 120.570 0.016 0.000 2.752 165 I HA -0.007 4.162 4.170 -0.001 0.000 0.289 165 I C 1.468 177.582 176.117 -0.005 0.000 1.197 165 I CA 0.967 62.262 61.300 -0.009 0.000 1.432 165 I CB 0.328 38.311 38.000 -0.029 0.000 1.359 165 I HN 0.304 nan 8.210 nan 0.000 0.571 166 G N 5.833 114.627 108.800 -0.011 0.000 2.225 166 G HA2 -0.277 3.683 3.960 -0.001 0.000 0.254 166 G HA3 -0.277 3.683 3.960 -0.001 0.000 0.254 166 G C 0.419 175.321 174.900 0.004 0.000 0.988 166 G CA -0.017 45.078 45.100 -0.007 0.000 0.625 166 G HN 0.603 nan 8.290 nan 0.000 0.527 167 K N 0.571 120.980 120.400 0.015 0.000 2.258 167 K HA 0.496 4.816 4.320 -0.001 0.000 0.264 167 K C 0.669 177.279 176.600 0.016 0.000 1.007 167 K CA 0.214 56.513 56.287 0.020 0.000 0.941 167 K CB 1.839 34.360 32.500 0.034 0.000 0.966 167 K HN 0.659 nan 8.250 nan 0.000 0.480 168 V N 0.410 120.329 119.914 0.007 0.000 2.483 168 V HA 0.415 4.535 4.120 -0.001 0.000 0.295 168 V C -0.243 175.852 176.094 0.001 0.000 1.035 168 V CA -1.046 61.256 62.300 0.004 0.000 0.896 168 V CB 1.198 33.018 31.823 -0.005 0.000 0.986 168 V HN 0.585 nan 8.190 nan 0.000 0.447 169 L N 5.467 126.696 121.223 0.009 0.000 2.276 169 L HA 0.652 4.992 4.340 -0.001 0.000 0.286 169 L C -0.242 176.626 176.870 -0.004 0.000 1.061 169 L CA -0.509 54.333 54.840 0.002 0.000 0.807 169 L CB 1.684 43.762 42.059 0.032 0.000 1.177 169 L HN 0.882 nan 8.230 nan 0.000 0.429 170 V N 2.180 122.086 119.914 -0.013 0.000 2.531 170 V HA 0.405 4.524 4.120 -0.001 0.000 0.301 170 V C -0.628 175.466 176.094 -0.000 0.000 1.034 170 V CA -0.824 61.471 62.300 -0.008 0.000 0.865 170 V CB 1.449 33.264 31.823 -0.013 0.000 0.995 170 V HN 0.869 nan 8.190 nan 0.000 0.424 171 c N 6.840 125.445 118.600 0.008 0.000 2.251 171 c HA 0.681 5.250 4.570 -0.001 0.000 0.323 171 c C 0.252 174.361 174.090 0.031 0.000 1.241 171 c CA -0.393 55.951 56.329 0.025 0.000 1.601 171 c CB -0.047 42.481 42.510 0.031 0.000 2.251 171 c HN 1.113 nan 8.230 nan 0.000 0.488 172 R N 4.475 125.001 120.500 0.044 0.000 2.265 172 R HA 0.647 4.986 4.340 -0.001 0.000 0.328 172 R C -0.453 175.909 176.300 0.103 0.000 0.969 172 R CA -0.090 56.045 56.100 0.058 0.000 0.832 172 R CB 1.064 31.388 30.300 0.040 0.000 1.139 172 R HN 0.864 nan 8.270 nan 0.000 0.457 173 A N 4.822 127.732 122.820 0.150 0.000 2.271 173 A HA 0.423 4.743 4.320 -0.001 0.000 0.317 173 A C -0.862 176.894 177.584 0.286 0.000 1.245 173 A CA -0.710 51.479 52.037 0.252 0.000 0.857 173 A CB 0.721 19.939 19.000 0.363 0.000 1.175 173 A HN 0.721 nan 8.150 nan 0.000 0.512 174 K N 1.851 122.324 120.400 0.121 0.000 2.323 174 K HA 0.505 4.825 4.320 -0.001 0.000 0.259 174 K C -1.484 174.942 176.600 -0.291 0.000 0.947 174 K CA -0.629 55.609 56.287 -0.082 0.000 0.819 174 K CB 2.171 34.580 32.500 -0.152 0.000 1.109 174 K HN 0.481 nan 8.250 nan 0.000 0.429 175 L N 3.735 124.645 121.223 -0.521 0.000 2.280 175 L HA 0.278 4.617 4.340 -0.001 0.000 0.287 175 L C -0.990 175.594 176.870 -0.477 0.000 1.023 175 L CA -0.400 54.094 54.840 -0.577 0.000 0.819 175 L CB 0.387 41.860 42.059 -0.977 0.000 1.212 175 L HN 0.580 nan 8.230 nan 0.000 0.420 176 H N 6.162 125.128 119.070 -0.174 0.000 2.914 176 H HA 0.440 4.996 4.556 -0.001 0.000 0.264 176 H C -0.221 175.024 175.328 -0.138 0.000 1.433 176 H CA -0.028 55.943 56.048 -0.128 0.000 1.342 176 H CB -0.176 29.538 29.762 -0.081 0.000 1.582 176 H HN 0.570 nan 8.280 nan 0.000 0.525 177 I N -2.024 118.484 120.570 -0.103 0.000 2.740 177 I HA 0.465 4.635 4.170 -0.001 0.000 0.303 177 I C -0.456 175.608 176.117 -0.088 0.000 1.044 177 I CA -1.470 59.766 61.300 -0.108 0.000 1.064 177 I CB 2.131 40.017 38.000 -0.190 0.000 1.249 177 I HN 0.056 nan 8.210 nan 0.000 0.433 178 D N 3.780 124.146 120.400 -0.057 0.000 2.450 178 D HA 0.092 4.732 4.640 -0.001 0.000 0.247 178 D C -0.464 175.791 176.300 -0.076 0.000 1.162 178 D CA 0.532 54.504 54.000 -0.046 0.000 0.879 178 D CB 0.589 41.374 40.800 -0.024 0.000 1.163 178 D HN 0.507 nan 8.370 nan 0.000 0.472 179 E N 1.885 122.040 120.200 -0.075 0.000 2.344 179 E HA 0.106 4.456 4.350 -0.001 0.000 0.270 179 E C 0.036 176.589 176.600 -0.079 0.000 1.021 179 E CA -0.050 56.294 56.400 -0.093 0.000 0.887 179 E CB 0.961 30.615 29.700 -0.077 0.000 0.997 179 E HN 0.411 nan 8.360 nan 0.000 0.429 180 M N 4.126 123.668 119.600 -0.096 0.000 2.808 180 M HA 0.123 4.603 4.480 -0.001 0.000 0.225 180 M C -0.909 175.341 176.300 -0.084 0.000 1.103 180 M CA -0.503 54.743 55.300 -0.090 0.000 0.982 180 M CB 0.428 32.960 32.600 -0.113 0.000 1.314 180 M HN 0.353 nan 8.290 nan 0.000 0.505 181 D N 2.335 122.696 120.400 -0.065 0.000 2.661 181 D HA -0.043 4.597 4.640 -0.001 0.000 0.283 181 D C 0.053 176.326 176.300 -0.045 0.000 1.470 181 D CA 0.885 54.855 54.000 -0.051 0.000 1.126 181 D CB 0.503 41.280 40.800 -0.038 0.000 1.145 181 D HN 0.712 nan 8.370 nan 0.000 0.572 182 S N 0.084 115.761 115.700 -0.038 0.000 1.707 182 S HA -0.065 4.405 4.470 -0.001 0.000 0.180 182 S C -0.114 174.486 174.600 0.001 0.000 0.716 182 S CA -0.460 57.726 58.200 -0.023 0.000 1.700 182 S CB 0.622 63.798 63.200 -0.040 0.000 1.074 182 S HN 0.319 nan 8.310 nan 0.000 0.418 183 V N 4.713 124.620 119.914 -0.011 0.000 2.313 183 V HA 0.630 4.749 4.120 -0.001 0.000 0.278 183 V C -3.105 172.975 176.094 -0.024 0.000 1.017 183 V CA -1.989 60.320 62.300 0.015 0.000 0.823 183 V CB 0.866 32.681 31.823 -0.014 0.000 1.010 183 V HN 0.028 nan 8.190 nan 0.000 0.443 184 P HA 0.291 nan 4.420 nan 0.000 0.271 184 P C 0.718 178.056 177.300 0.062 0.000 1.218 184 P CA 0.024 63.148 63.100 0.040 0.000 0.780 184 P CB 0.964 32.702 31.700 0.063 0.000 0.901 185 T N 0.366 114.922 114.554 0.002 0.000 3.014 185 T HA 0.078 4.428 4.350 -0.001 0.000 0.263 185 T C 0.632 175.379 174.700 0.079 0.000 1.078 185 T CA 0.689 62.747 62.100 -0.071 0.000 1.135 185 T CB 0.090 68.870 68.868 -0.146 0.000 0.895 185 T HN 0.104 nan 8.240 nan 0.000 0.480 186 V N 1.582 121.582 119.914 0.144 0.000 2.715 186 V HA 0.616 4.735 4.120 -0.001 0.000 0.310 186 V C -0.243 175.936 176.094 0.142 0.000 1.054 186 V CA -1.031 61.376 62.300 0.178 0.000 0.928 186 V CB 2.045 33.905 31.823 0.062 0.000 1.007 186 V HN 0.112 nan 8.190 nan 0.000 0.437 187 R N 2.824 123.380 120.500 0.093 0.000 2.651 187 R HA 0.651 4.990 4.340 -0.001 0.000 0.278 187 R C -1.356 174.926 176.300 -0.031 0.000 1.010 187 R CA -0.730 55.313 56.100 -0.094 0.000 0.896 187 R CB 2.772 32.810 30.300 -0.437 0.000 1.211 187 R HN 0.957 nan 8.270 nan 0.000 0.456 188 Q N 0.919 120.692 119.800 -0.044 0.000 2.462 188 Q HA 0.805 5.145 4.340 -0.001 0.000 0.285 188 Q C -1.858 174.123 176.000 -0.031 0.000 1.035 188 Q CA -1.172 54.619 55.803 -0.020 0.000 0.799 188 Q CB 2.408 31.143 28.738 -0.005 0.000 1.452 188 Q HN 0.575 nan 8.270 nan 0.000 0.404 189 A N 1.314 124.122 122.820 -0.021 0.000 2.355 189 A HA 0.766 5.086 4.320 -0.001 0.000 0.317 189 A C -1.052 176.521 177.584 -0.018 0.000 1.094 189 A CA -0.661 51.360 52.037 -0.027 0.000 0.764 189 A CB 1.910 20.889 19.000 -0.034 0.000 1.230 189 A HN 0.453 nan 8.150 nan 0.000 0.448 190 V N 1.492 121.394 119.914 -0.019 0.000 2.680 190 V HA 0.706 4.826 4.120 -0.001 0.000 0.309 190 V C -0.370 175.718 176.094 -0.010 0.000 1.052 190 V CA -0.622 61.670 62.300 -0.013 0.000 0.908 190 V CB 2.026 33.841 31.823 -0.014 0.000 1.001 190 V HN 0.968 nan 8.190 nan 0.000 0.431 191 K N 2.799 123.197 120.400 -0.002 0.000 2.615 191 K HA 0.431 4.750 4.320 -0.001 0.000 0.249 191 K C -0.662 175.944 176.600 0.009 0.000 0.977 191 K CA -0.330 55.959 56.287 0.004 0.000 0.833 191 K CB 1.567 34.074 32.500 0.011 0.000 1.208 191 K HN 0.733 nan 8.250 nan 0.000 0.443 192 E N 3.805 124.007 120.200 0.004 0.000 2.344 192 E HA 0.125 4.475 4.350 -0.001 0.000 0.270 192 E C -0.452 176.151 176.600 0.006 0.000 1.021 192 E CA -0.281 56.121 56.400 0.002 0.000 0.887 192 E CB 0.769 30.466 29.700 -0.005 0.000 0.997 192 E HN 0.449 nan 8.360 nan 0.000 0.429 193 L N 3.706 124.936 121.223 0.011 0.000 2.325 193 L HA 0.114 4.453 4.340 -0.001 0.000 0.284 193 L C 0.076 176.930 176.870 -0.027 0.000 1.089 193 L CA -0.377 54.472 54.840 0.015 0.000 0.836 193 L CB 0.458 42.548 42.059 0.050 0.000 1.184 193 L HN 0.397 nan 8.230 nan 0.000 0.444 194 Q N 3.574 123.338 119.800 -0.060 0.000 2.360 194 Q HA 0.350 4.689 4.340 -0.001 0.000 0.254 194 Q C -1.082 174.780 176.000 -0.229 0.000 0.975 194 Q CA -0.289 55.408 55.803 -0.177 0.000 0.912 194 Q CB 1.443 30.047 28.738 -0.223 0.000 1.212 194 Q HN 0.404 nan 8.270 nan 0.000 0.452 195 V N 5.822 125.604 119.914 -0.220 0.000 2.427 195 V HA 0.366 4.486 4.120 -0.001 0.000 0.286 195 V C -0.701 175.248 176.094 -0.242 0.000 1.034 195 V CA -0.615 61.600 62.300 -0.141 0.000 0.893 195 V CB 0.662 32.459 31.823 -0.043 0.000 0.982 195 V HN 0.678 nan 8.190 nan 0.000 0.452 196 Y N 4.410 124.710 120.300 -0.000 0.000 2.361 196 Y HA 0.598 5.148 4.550 -0.000 0.000 0.332 196 Y C 0.635 176.532 175.900 -0.005 0.000 1.101 196 Y CA -0.751 57.347 58.100 -0.002 0.000 1.137 196 Y CB 1.467 39.924 38.460 -0.006 0.000 1.207 196 Y HN 0.605 nan 8.280 nan 0.000 0.463 197 I N -0.914 119.758 120.570 0.170 0.000 2.797 197 I HA 0.613 4.782 4.170 -0.001 0.000 0.310 197 I C -0.196 175.973 176.117 0.086 0.000 0.990 197 I CA -0.587 60.769 61.300 0.092 0.000 1.228 197 I CB 1.731 39.767 38.000 0.059 0.000 1.406 197 I HN 0.393 nan 8.210 nan 0.000 0.534 198 S N 3.879 119.607 115.700 0.047 0.000 2.498 198 S HA 0.566 5.036 4.470 -0.001 0.000 0.324 198 S C -1.671 172.940 174.600 0.018 0.000 1.071 198 S CA -0.954 57.262 58.200 0.026 0.000 1.113 198 S CB 0.206 63.414 63.200 0.012 0.000 0.976 198 S HN 0.625 nan 8.310 nan 0.000 0.462 199 P HA 0.000 nan 4.420 nan 0.000 0.216 199 P CA 0.000 63.106 63.100 0.011 0.000 0.800 199 P CB 0.000 31.704 31.700 0.007 0.000 0.726