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 1udo_1_A DATA FIRST_RESID 2 DATA SEQUENCE RSDGRKEDQL RPVSIQRDFL EYPEGSCLIS FGKTKVICTA SVIENVPNWL DATA SEQUENCE KGKGQGWITA EYSMLPRATQ QRTIRESVQG RIGGATHEIQ RMIGRAMRTA DATA SEQUENCE VELTKIGERT IWVDCDVIQA DGGTRTAAIT GAFVAVADAI IKLHKEGIIE DATA SEQUENCE ETPIKDFVAA VSVGIVNDRI LLDLNFEEDS AAQVDMNVVG TGSGRLSEVH DATA SEQUENCE TMGEEYSFTK DELIKMLDLA QKGINELIEL QKKLYVIQDG KWERSELKEV DATA SEQUENCE SSTT 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 2 R HA 0.000 nan 4.340 nan 0.000 0.208 2 R C 0.000 176.296 176.300 -0.006 0.000 0.893 2 R CA 0.000 56.093 56.100 -0.012 0.000 0.921 2 R CB 0.000 30.291 30.300 -0.014 0.000 0.687 3 S N 0.620 116.318 115.700 -0.003 0.000 2.399 3 S HA -0.306 4.164 4.470 -0.000 0.000 0.235 3 S C 1.190 175.794 174.600 0.006 0.000 1.063 3 S CA 2.324 60.526 58.200 0.004 0.000 1.070 3 S CB -0.374 62.832 63.200 0.010 0.000 0.904 3 S HN 0.825 nan 8.310 nan 0.000 0.456 4 D N 0.188 120.592 120.400 0.006 0.000 2.339 4 D HA 0.290 4.929 4.640 -0.000 0.000 0.217 4 D C 1.393 177.694 176.300 0.002 0.000 1.050 4 D CA 0.631 54.635 54.000 0.007 0.000 0.856 4 D CB -0.662 40.144 40.800 0.010 0.000 0.922 4 D HN 0.808 nan 8.370 nan 0.000 0.518 5 G N 0.592 109.391 108.800 -0.002 0.000 2.132 5 G HA2 -0.326 3.634 3.960 -0.000 0.000 0.234 5 G HA3 -0.326 3.634 3.960 -0.000 0.000 0.234 5 G C 0.179 175.073 174.900 -0.008 0.000 0.989 5 G CA 0.039 45.136 45.100 -0.005 0.000 0.676 5 G HN 0.635 nan 8.290 nan 0.000 0.522 6 R N 0.573 121.067 120.500 -0.010 0.000 2.459 6 R HA 0.580 4.920 4.340 -0.000 0.000 0.281 6 R C 0.881 177.170 176.300 -0.019 0.000 1.050 6 R CA -0.566 55.524 56.100 -0.015 0.000 1.055 6 R CB 0.478 30.768 30.300 -0.016 0.000 1.045 6 R HN 0.238 nan 8.270 nan 0.000 0.495 7 K N 1.406 121.792 120.400 -0.022 0.000 2.187 7 K HA -0.041 4.279 4.320 -0.000 0.000 0.247 7 K C 0.847 177.431 176.600 -0.027 0.000 1.019 7 K CA 0.090 56.362 56.287 -0.024 0.000 0.893 7 K CB 0.494 32.978 32.500 -0.026 0.000 1.025 7 K HN 0.631 nan 8.250 nan 0.000 0.500 8 E N 0.858 121.041 120.200 -0.028 0.000 2.152 8 E HA -0.148 4.201 4.350 -0.000 0.000 0.192 8 E C 0.370 176.949 176.600 -0.036 0.000 0.983 8 E CA 1.007 57.388 56.400 -0.032 0.000 0.818 8 E CB 0.132 29.814 29.700 -0.031 0.000 0.758 8 E HN 0.527 nan 8.360 nan 0.000 0.467 9 D N 0.387 120.766 120.400 -0.036 0.000 2.738 9 D HA -0.010 4.630 4.640 -0.000 0.000 0.246 9 D C -0.163 176.110 176.300 -0.046 0.000 1.270 9 D CA -0.083 53.893 54.000 -0.040 0.000 0.833 9 D CB 0.039 40.818 40.800 -0.036 0.000 1.040 9 D HN -0.014 nan 8.370 nan 0.000 0.487 10 Q N 0.888 120.660 119.800 -0.047 0.000 2.331 10 Q HA 0.373 4.713 4.340 -0.000 0.000 0.267 10 Q C -0.366 175.593 176.000 -0.067 0.000 1.006 10 Q CA -0.741 55.030 55.803 -0.053 0.000 0.818 10 Q CB 2.099 30.812 28.738 -0.042 0.000 1.276 10 Q HN 0.234 nan 8.270 nan 0.000 0.450 11 L N 2.552 123.719 121.223 -0.094 0.000 2.476 11 L HA 0.266 4.606 4.340 -0.000 0.000 0.264 11 L C 0.659 177.466 176.870 -0.106 0.000 1.224 11 L CA -0.120 54.637 54.840 -0.137 0.000 0.821 11 L CB 0.298 42.232 42.059 -0.207 0.000 1.101 11 L HN 0.584 nan 8.230 nan 0.000 0.488 12 R N 1.044 121.480 120.500 -0.108 0.000 2.574 12 R HA 0.264 4.603 4.340 -0.000 0.000 0.266 12 R C -2.307 173.958 176.300 -0.059 0.000 1.157 12 R CA -1.236 54.835 56.100 -0.048 0.000 1.187 12 R CB -0.304 30.000 30.300 0.007 0.000 1.179 12 R HN 0.343 nan 8.270 nan 0.000 0.600 13 P HA 0.032 nan 4.420 nan 0.000 0.271 13 P C -1.084 176.222 177.300 0.009 0.000 1.226 13 P CA 0.162 63.257 63.100 -0.008 0.000 0.765 13 P CB 0.655 32.362 31.700 0.012 0.000 0.835 14 V N 3.276 123.183 119.914 -0.011 0.000 2.547 14 V HA 0.583 4.702 4.120 -0.000 0.000 0.299 14 V C 0.249 176.388 176.094 0.075 0.000 1.040 14 V CA -0.178 62.146 62.300 0.039 0.000 0.913 14 V CB 1.751 33.541 31.823 -0.055 0.000 0.992 14 V HN 0.515 nan 8.190 nan 0.000 0.449 15 S N 4.770 120.544 115.700 0.124 0.000 2.619 15 S HA 0.735 5.204 4.470 -0.000 0.000 0.280 15 S C -1.205 173.453 174.600 0.095 0.000 1.150 15 S CA -0.515 57.738 58.200 0.087 0.000 0.978 15 S CB 0.906 64.142 63.200 0.060 0.000 1.041 15 S HN 0.542 nan 8.310 nan 0.000 0.485 16 I N 4.090 124.713 120.570 0.087 0.000 2.439 16 I HA 0.418 4.588 4.170 -0.000 0.000 0.285 16 I C -0.292 175.864 176.117 0.064 0.000 1.021 16 I CA -0.447 60.904 61.300 0.085 0.000 1.091 16 I CB 1.943 40.023 38.000 0.132 0.000 1.242 16 I HN 0.551 nan 8.210 nan 0.000 0.439 17 Q N 7.080 126.904 119.800 0.040 0.000 2.368 17 Q HA 0.436 4.775 4.340 -0.000 0.000 0.263 17 Q C -0.643 175.414 176.000 0.094 0.000 1.009 17 Q CA -0.873 54.971 55.803 0.069 0.000 0.818 17 Q CB 1.525 30.315 28.738 0.088 0.000 1.239 17 Q HN 0.681 nan 8.270 nan 0.000 0.464 18 R N 1.970 122.524 120.500 0.091 0.000 2.546 18 R HA 0.385 4.725 4.340 -0.000 0.000 0.266 18 R C -0.515 175.855 176.300 0.117 0.000 1.086 18 R CA -0.402 55.756 56.100 0.096 0.000 1.160 18 R CB 0.543 30.875 30.300 0.054 0.000 1.138 18 R HN 0.479 nan 8.270 nan 0.000 0.567 19 D N -0.576 119.891 120.400 0.113 0.000 2.772 19 D HA -0.200 4.440 4.640 -0.000 0.000 0.233 19 D C -0.204 176.172 176.300 0.127 0.000 1.143 19 D CA 0.745 54.802 54.000 0.095 0.000 0.700 19 D CB -1.110 39.724 40.800 0.056 0.000 1.076 19 D HN 0.580 nan 8.370 nan 0.000 0.430 20 F N 0.214 120.171 119.950 0.010 0.000 2.186 20 F HA 0.087 4.613 4.527 -0.000 0.000 0.299 20 F C 1.014 176.808 175.800 -0.010 0.000 1.090 20 F CA 1.188 59.189 58.000 0.002 0.000 1.307 20 F CB 0.262 39.266 39.000 0.005 0.000 1.019 20 F HN 0.068 nan 8.300 nan 0.000 0.489 21 L N -0.785 120.442 121.223 0.007 0.000 2.301 21 L HA 0.311 4.651 4.340 -0.000 0.000 0.264 21 L C 0.884 177.732 176.870 -0.037 0.000 1.016 21 L CA -0.816 53.963 54.840 -0.102 0.000 0.821 21 L CB 1.864 43.911 42.059 -0.020 0.000 1.346 21 L HN -0.271 nan 8.230 nan 0.000 0.429 22 E N -0.234 119.918 120.200 -0.079 0.000 2.057 22 E HA -0.048 4.302 4.350 -0.000 0.000 0.190 22 E C 1.659 178.368 176.600 0.181 0.000 0.969 22 E CA 1.164 57.574 56.400 0.017 0.000 0.812 22 E CB -0.061 29.625 29.700 -0.023 0.000 0.777 22 E HN 0.479 nan 8.360 nan 0.000 0.455 23 Y N 0.773 121.071 120.300 -0.004 0.000 2.165 23 Y HA -0.072 4.478 4.550 -0.001 0.000 0.286 23 Y C -0.827 175.082 175.900 0.014 0.000 1.155 23 Y CA -0.251 57.851 58.100 0.003 0.000 1.164 23 Y CB -1.362 37.098 38.460 -0.001 0.000 0.978 23 Y HN 0.104 nan 8.280 nan 0.000 0.513 24 P HA 0.019 nan 4.420 nan 0.000 0.272 24 P C 0.052 177.408 177.300 0.093 0.000 1.223 24 P CA 0.247 63.423 63.100 0.126 0.000 0.784 24 P CB 0.771 32.543 31.700 0.120 0.000 0.923 25 E N 0.117 120.357 120.200 0.067 0.000 2.204 25 E HA 0.045 4.394 4.350 -0.000 0.000 0.195 25 E C 0.995 177.624 176.600 0.047 0.000 0.990 25 E CA 1.178 57.607 56.400 0.048 0.000 0.821 25 E CB -0.281 29.438 29.700 0.031 0.000 0.750 25 E HN 0.614 nan 8.360 nan 0.000 0.477 26 G N -1.000 107.830 108.800 0.050 0.000 2.706 26 G HA2 0.559 4.519 3.960 -0.000 0.000 0.297 26 G HA3 0.559 4.519 3.960 -0.000 0.000 0.297 26 G C -1.233 173.707 174.900 0.066 0.000 1.403 26 G CA -0.190 44.939 45.100 0.047 0.000 0.954 26 G HN 0.117 nan 8.290 nan 0.000 0.500 27 S N -1.552 114.197 115.700 0.082 0.000 2.558 27 S HA 0.738 5.208 4.470 -0.000 0.000 0.277 27 S C -0.526 174.150 174.600 0.127 0.000 1.143 27 S CA -0.255 58.010 58.200 0.109 0.000 0.865 27 S CB 1.025 64.313 63.200 0.146 0.000 1.102 27 S HN 2.450 nan 8.310 nan 0.000 0.454 28 C N 1.477 120.837 119.300 0.098 0.000 3.306 28 C HA 0.883 5.343 4.460 -0.000 0.000 0.335 28 C C -1.843 173.063 174.990 -0.139 0.000 1.382 28 C CA -0.827 58.222 59.018 0.051 0.000 1.254 28 C CB 0.361 28.132 27.740 0.052 0.000 1.555 28 C HN 1.505 nan 8.230 nan 0.000 0.463 29 L N 2.598 123.645 121.223 -0.294 0.000 2.342 29 L HA 0.801 5.140 4.340 -0.000 0.000 0.276 29 L C -0.715 176.018 176.870 -0.228 0.000 0.997 29 L CA -0.459 54.077 54.840 -0.507 0.000 0.838 29 L CB 0.906 42.306 42.059 -1.099 0.000 1.224 29 L HN 0.935 nan 8.230 nan 0.000 0.416 30 I N 4.125 124.603 120.570 -0.154 0.000 2.607 30 I HA 0.808 4.978 4.170 -0.000 0.000 0.305 30 I C -0.724 175.354 176.117 -0.066 0.000 0.995 30 I CA -0.092 61.175 61.300 -0.055 0.000 1.148 30 I CB 1.861 39.843 38.000 -0.030 0.000 1.323 30 I HN 0.849 nan 8.210 nan 0.000 0.461 31 S N 5.426 121.158 115.700 0.053 0.000 2.546 31 S HA 0.557 5.026 4.470 -0.000 0.000 0.272 31 S C -1.244 173.562 174.600 0.343 0.000 1.140 31 S CA -0.656 57.592 58.200 0.079 0.000 0.920 31 S CB 1.291 64.515 63.200 0.041 0.000 1.083 31 S HN 0.382 nan 8.310 nan 0.000 0.476 32 F N 2.658 122.612 119.950 0.006 0.000 2.359 32 F HA 0.710 5.237 4.527 -0.000 0.000 0.370 32 F C 1.334 177.141 175.800 0.012 0.000 1.077 32 F CA 0.026 58.034 58.000 0.013 0.000 1.136 32 F CB 0.598 39.610 39.000 0.020 0.000 1.387 32 F HN 1.284 nan 8.300 nan 0.000 0.468 33 G N 3.801 112.705 108.800 0.174 0.000 2.536 33 G HA2 -0.314 3.645 3.960 -0.000 0.000 0.280 33 G HA3 -0.314 3.645 3.960 -0.000 0.000 0.280 33 G C 1.188 176.137 174.900 0.082 0.000 1.152 33 G CA 0.046 45.208 45.100 0.103 0.000 0.970 33 G HN 0.370 nan 8.290 nan 0.000 0.549 34 K N 1.047 121.488 120.400 0.068 0.000 2.418 34 K HA 0.129 4.448 4.320 -0.000 0.000 0.195 34 K C 1.166 177.785 176.600 0.032 0.000 1.035 34 K CA 0.744 57.056 56.287 0.042 0.000 1.003 34 K CB -0.164 32.356 32.500 0.034 0.000 0.793 34 K HN 0.431 nan 8.250 nan 0.000 0.494 35 T N 3.152 117.737 114.554 0.052 0.000 2.752 35 T HA 0.141 4.491 4.350 -0.000 0.000 0.295 35 T C -0.004 174.681 174.700 -0.026 0.000 0.923 35 T CA 0.232 62.342 62.100 0.016 0.000 1.112 35 T CB 0.449 69.336 68.868 0.032 0.000 0.884 35 T HN -0.005 nan 8.240 nan 0.000 0.525 36 K N 2.741 123.107 120.400 -0.057 0.000 2.397 36 K HA 0.658 4.977 4.320 -0.000 0.000 0.253 36 K C -1.313 175.212 176.600 -0.124 0.000 0.932 36 K CA -0.861 55.373 56.287 -0.090 0.000 0.795 36 K CB 2.466 34.921 32.500 -0.074 0.000 1.159 36 K HN 0.259 nan 8.250 nan 0.000 0.424 37 V N 4.291 124.111 119.914 -0.158 0.000 2.577 37 V HA 0.391 4.511 4.120 -0.000 0.000 0.303 37 V C -0.332 175.659 176.094 -0.173 0.000 1.042 37 V CA -0.855 61.351 62.300 -0.157 0.000 0.872 37 V CB 1.838 33.571 31.823 -0.149 0.000 0.998 37 V HN 0.690 nan 8.190 nan 0.000 0.423 38 I N 3.891 124.371 120.570 -0.149 0.000 2.352 38 I HA 0.325 4.495 4.170 -0.000 0.000 0.290 38 I C -0.332 175.748 176.117 -0.062 0.000 1.036 38 I CA 0.063 61.281 61.300 -0.137 0.000 1.336 38 I CB 0.796 38.765 38.000 -0.051 0.000 1.407 38 I HN 0.549 nan 8.210 nan 0.000 0.497 39 C N 4.703 123.976 119.300 -0.045 0.000 2.319 39 C HA 0.652 5.112 4.460 -0.000 0.000 0.323 39 C C 0.588 175.598 174.990 0.033 0.000 1.277 39 C CA -0.498 58.517 59.018 -0.006 0.000 1.517 39 C CB 0.767 28.501 27.740 -0.010 0.000 2.206 39 C HN 0.812 nan 8.230 nan 0.000 0.486 40 T N 0.036 114.621 114.554 0.052 0.000 2.916 40 T HA 0.873 5.223 4.350 -0.000 0.000 0.292 40 T C -0.759 173.984 174.700 0.071 0.000 1.055 40 T CA -0.574 61.573 62.100 0.079 0.000 1.009 40 T CB 1.978 70.913 68.868 0.112 0.000 1.118 40 T HN 1.055 nan 8.240 nan 0.000 0.497 41 A N 1.552 124.415 122.820 0.071 0.000 2.385 41 A HA 0.717 5.036 4.320 -0.000 0.000 0.290 41 A C -0.340 177.296 177.584 0.087 0.000 1.094 41 A CA -0.775 51.298 52.037 0.060 0.000 0.729 41 A CB 1.215 20.215 19.000 -0.001 0.000 1.194 41 A HN 0.812 nan 8.150 nan 0.000 0.442 42 S N 0.821 116.604 115.700 0.138 0.000 2.482 42 S HA 0.604 5.074 4.470 -0.000 0.000 0.303 42 S C -0.208 174.464 174.600 0.119 0.000 1.091 42 S CA -0.585 57.688 58.200 0.123 0.000 1.057 42 S CB 1.702 64.984 63.200 0.136 0.000 1.031 42 S HN 0.636 nan 8.310 nan 0.000 0.485 43 V N 4.099 124.054 119.914 0.068 0.000 2.432 43 V HA 0.390 4.510 4.120 -0.000 0.000 0.275 43 V C -0.363 175.758 176.094 0.045 0.000 1.043 43 V CA -0.557 61.778 62.300 0.058 0.000 0.925 43 V CB 0.706 32.547 31.823 0.029 0.000 0.985 43 V HN 0.697 nan 8.190 nan 0.000 0.466 44 I N 3.988 124.596 120.570 0.063 0.000 2.362 44 I HA 0.346 4.515 4.170 -0.000 0.000 0.289 44 I C 0.661 176.794 176.117 0.027 0.000 0.994 44 I CA -0.591 60.728 61.300 0.031 0.000 1.158 44 I CB 1.697 39.724 38.000 0.046 0.000 1.315 44 I HN 0.587 nan 8.210 nan 0.000 0.451 45 E N 4.675 124.877 120.200 0.003 0.000 2.975 45 E HA 0.067 4.417 4.350 -0.000 0.000 0.301 45 E C -0.313 176.285 176.600 -0.004 0.000 1.554 45 E CA 0.137 56.536 56.400 -0.001 0.000 1.716 45 E CB -0.434 29.259 29.700 -0.012 0.000 1.365 45 E HN 0.535 nan 8.360 nan 0.000 0.469 46 N N -1.319 117.385 118.700 0.007 0.000 3.046 46 N HA 0.321 5.060 4.740 -0.000 0.000 0.243 46 N C -1.868 173.644 175.510 0.004 0.000 1.452 46 N CA -0.626 52.421 53.050 -0.005 0.000 0.882 46 N CB 1.541 40.022 38.487 -0.011 0.000 1.425 46 N HN -0.104 nan 8.380 nan 0.000 0.517 47 V N 1.216 121.107 119.914 -0.039 0.000 3.001 47 V HA 0.687 4.806 4.120 -0.000 0.000 0.314 47 V C -2.266 173.736 176.094 -0.154 0.000 1.099 47 V CA -1.959 60.287 62.300 -0.090 0.000 0.989 47 V CB 2.286 34.016 31.823 -0.156 0.000 1.040 47 V HN 0.671 nan 8.190 nan 0.000 0.434 48 P HA 0.202 nan 4.420 nan 0.000 0.271 48 P C 0.578 177.668 177.300 -0.349 0.000 1.216 48 P CA -0.021 62.907 63.100 -0.287 0.000 0.771 48 P CB 0.387 31.807 31.700 -0.467 0.000 0.864 49 N N 2.593 121.218 118.700 -0.124 0.000 2.111 49 N HA -0.201 4.539 4.740 -0.000 0.000 0.197 49 N C 1.491 176.962 175.510 -0.065 0.000 1.011 49 N CA 1.501 54.511 53.050 -0.066 0.000 0.880 49 N CB -0.347 38.153 38.487 0.022 0.000 1.031 49 N HN 0.689 nan 8.380 nan 0.000 0.444 50 W N 0.533 121.756 121.300 -0.127 0.000 2.825 50 W HA 0.083 4.742 4.660 -0.001 0.000 0.243 50 W C 1.022 177.452 176.519 -0.147 0.000 1.293 50 W CA 0.013 57.278 57.345 -0.132 0.000 1.403 50 W CB -0.789 28.579 29.460 -0.154 0.000 1.134 50 W HN 0.026 nan 8.180 nan 0.000 0.666 51 L N 1.043 121.792 121.223 -0.789 0.000 2.425 51 L HA 0.106 4.446 4.340 -0.000 0.000 0.215 51 L C 1.333 177.989 176.870 -0.357 0.000 1.065 51 L CA 0.044 54.427 54.840 -0.762 0.000 0.842 51 L CB -0.548 40.863 42.059 -1.081 0.000 1.033 51 L HN -0.413 nan 8.230 nan 0.000 0.474 52 K N 1.473 121.706 120.400 -0.279 0.000 2.502 52 K HA -0.148 4.171 4.320 -0.000 0.000 0.268 52 K C 1.162 177.696 176.600 -0.110 0.000 1.025 52 K CA 1.205 57.398 56.287 -0.157 0.000 1.139 52 K CB -0.352 32.084 32.500 -0.107 0.000 0.810 52 K HN 0.444 nan 8.250 nan 0.000 0.483 53 G N 3.047 111.796 108.800 -0.086 0.000 2.212 53 G HA2 -0.362 3.598 3.960 -0.000 0.000 0.266 53 G HA3 -0.362 3.598 3.960 -0.000 0.000 0.266 53 G C 0.571 175.438 174.900 -0.054 0.000 0.978 53 G CA 0.652 45.717 45.100 -0.058 0.000 0.632 53 G HN 0.599 nan 8.290 nan 0.000 0.537 54 K N 0.838 121.191 120.400 -0.079 0.000 2.551 54 K HA 0.406 4.726 4.320 -0.000 0.000 0.204 54 K C 1.580 178.153 176.600 -0.045 0.000 1.033 54 K CA 0.272 56.523 56.287 -0.059 0.000 1.187 54 K CB -0.108 32.346 32.500 -0.076 0.000 0.900 54 K HN 1.181 nan 8.250 nan 0.000 0.499 55 G N 2.476 111.251 108.800 -0.043 0.000 2.395 55 G HA2 -0.318 3.642 3.960 -0.000 0.000 0.300 55 G HA3 -0.318 3.642 3.960 -0.000 0.000 0.300 55 G C -0.270 174.617 174.900 -0.023 0.000 0.998 55 G CA 0.757 45.840 45.100 -0.028 0.000 1.046 55 G HN 0.482 nan 8.290 nan 0.000 0.513 56 Q N -1.069 118.709 119.800 -0.036 0.000 2.511 56 Q HA 0.654 4.994 4.340 -0.000 0.000 0.289 56 Q C 0.314 176.308 176.000 -0.010 0.000 1.021 56 Q CA -0.342 55.452 55.803 -0.014 0.000 0.785 56 Q CB 1.407 30.141 28.738 -0.005 0.000 1.472 56 Q HN 0.653 nan 8.270 nan 0.000 0.411 57 G N 0.387 109.208 108.800 0.036 0.000 2.753 57 G HA2 0.601 4.561 3.960 -0.000 0.000 0.285 57 G HA3 0.601 4.561 3.960 -0.000 0.000 0.285 57 G C -1.874 173.151 174.900 0.209 0.000 1.344 57 G CA -0.513 44.630 45.100 0.071 0.000 1.050 57 G HN 0.551 nan 8.290 nan 0.000 0.532 58 W N -0.760 120.498 121.300 -0.069 0.000 3.075 58 W HA 0.648 5.308 4.660 -0.000 0.000 0.334 58 W C -1.981 174.524 176.519 -0.023 0.000 1.243 58 W CA -0.767 56.548 57.345 -0.050 0.000 1.170 58 W CB 1.751 31.168 29.460 -0.072 0.000 1.452 58 W HN 0.343 nan 8.180 nan 0.000 0.572 59 I N 3.095 123.228 120.570 -0.729 0.000 2.569 59 I HA 0.360 4.530 4.170 -0.000 0.000 0.290 59 I C -0.390 175.278 176.117 -0.748 0.000 1.088 59 I CA -0.477 60.502 61.300 -0.535 0.000 1.047 59 I CB 2.497 40.244 38.000 -0.421 0.000 1.237 59 I HN 0.155 nan 8.210 nan 0.000 0.421 60 T N 3.972 118.265 114.554 -0.435 0.000 2.900 60 T HA 0.845 5.195 4.350 -0.000 0.000 0.303 60 T C -1.490 172.877 174.700 -0.555 0.000 1.142 60 T CA -0.391 61.468 62.100 -0.402 0.000 1.007 60 T CB 1.847 70.622 68.868 -0.156 0.000 1.156 60 T HN 0.720 nan 8.240 nan 0.000 0.490 61 A N 2.458 124.992 122.820 -0.476 0.000 2.380 61 A HA 0.831 5.151 4.320 -0.000 0.000 0.315 61 A C -0.800 176.540 177.584 -0.407 0.000 1.101 61 A CA -0.649 51.113 52.037 -0.458 0.000 0.771 61 A CB 1.539 20.392 19.000 -0.244 0.000 1.287 61 A HN 0.792 nan 8.150 nan 0.000 0.436 62 E N 0.348 120.357 120.200 -0.318 0.000 2.199 62 E HA 0.498 4.848 4.350 -0.000 0.000 0.265 62 E C -2.098 174.533 176.600 0.053 0.000 0.882 62 E CA -0.419 55.927 56.400 -0.089 0.000 0.759 62 E CB 1.582 31.317 29.700 0.060 0.000 1.148 62 E HN 0.630 nan 8.360 nan 0.000 0.412 63 Y N 2.808 123.084 120.300 -0.040 0.000 2.409 63 Y HA 0.510 5.059 4.550 -0.000 0.000 0.343 63 Y C -1.121 174.790 175.900 0.017 0.000 0.973 63 Y CA -0.432 57.659 58.100 -0.015 0.000 1.064 63 Y CB 1.544 39.992 38.460 -0.019 0.000 1.207 63 Y HN 0.474 nan 8.280 nan 0.000 0.452 64 S N 6.180 121.611 115.700 -0.449 0.000 2.536 64 S HA 0.542 5.011 4.470 -0.000 0.000 0.271 64 S C -1.370 172.966 174.600 -0.441 0.000 1.134 64 S CA -1.011 57.028 58.200 -0.268 0.000 0.897 64 S CB 1.569 64.714 63.200 -0.091 0.000 1.094 64 S HN 0.870 nan 8.310 nan 0.000 0.473 65 M N 3.938 123.395 119.600 -0.237 0.000 2.205 65 M HA 0.516 4.996 4.480 -0.000 0.000 0.344 65 M C -1.123 175.124 176.300 -0.088 0.000 1.085 65 M CA -0.756 54.436 55.300 -0.180 0.000 1.001 65 M CB 0.893 33.463 32.600 -0.050 0.000 1.626 65 M HN 0.812 nan 8.290 nan 0.000 0.442 66 L N 6.848 128.018 121.223 -0.087 0.000 2.483 66 L HA 0.146 4.486 4.340 -0.000 0.000 0.275 66 L C -1.549 175.298 176.870 -0.038 0.000 1.220 66 L CA -1.258 53.551 54.840 -0.052 0.000 0.833 66 L CB 0.489 42.519 42.059 -0.048 0.000 1.102 66 L HN 0.608 nan 8.230 nan 0.000 0.490 67 P HA -0.123 nan 4.420 nan 0.000 0.226 67 P C 0.243 177.525 177.300 -0.031 0.000 1.146 67 P CA 0.918 64.006 63.100 -0.021 0.000 0.773 67 P CB 0.065 31.758 31.700 -0.012 0.000 0.772 68 R N 0.173 120.651 120.500 -0.037 0.000 3.760 68 R HA 0.484 4.824 4.340 -0.000 0.000 0.310 68 R C -0.635 175.629 176.300 -0.061 0.000 1.414 68 R CA -0.810 55.263 56.100 -0.044 0.000 1.410 68 R CB -1.135 29.144 30.300 -0.035 0.000 1.459 68 R HN -0.105 nan 8.270 nan 0.000 0.663 69 A N 0.188 122.963 122.820 -0.075 0.000 2.306 69 A HA 0.450 4.770 4.320 -0.000 0.000 0.314 69 A C 0.497 177.977 177.584 -0.173 0.000 1.164 69 A CA 0.138 52.115 52.037 -0.099 0.000 0.822 69 A CB 0.412 19.366 19.000 -0.075 0.000 1.130 69 A HN 0.879 nan 8.150 nan 0.000 0.496 70 T N -0.215 114.206 114.554 -0.220 0.000 3.897 70 T HA -0.308 4.042 4.350 -0.000 0.000 0.353 70 T C 0.383 174.922 174.700 -0.268 0.000 0.758 70 T CA 2.106 63.980 62.100 -0.377 0.000 1.883 70 T CB -2.757 65.567 68.868 -0.908 0.000 1.849 70 T HN 2.498 nan 8.240 nan 0.000 0.791 71 Q N -2.449 117.261 119.800 -0.150 0.000 2.457 71 Q HA -0.290 4.049 4.340 -0.000 0.000 0.283 71 Q C -0.076 175.867 176.000 -0.096 0.000 1.234 71 Q CA 2.281 58.027 55.803 -0.096 0.000 0.877 71 Q CB -1.831 26.865 28.738 -0.069 0.000 1.250 71 Q HN 0.941 nan 8.270 nan 0.000 0.481 72 Q N -0.013 119.721 119.800 -0.110 0.000 3.240 72 Q HA 0.694 5.034 4.340 -0.000 0.000 0.302 72 Q C -1.384 174.581 176.000 -0.060 0.000 0.991 72 Q CA -0.760 54.992 55.803 -0.085 0.000 0.728 72 Q CB 1.081 29.751 28.738 -0.114 0.000 2.946 72 Q HN 0.361 nan 8.270 nan 0.000 0.348 73 R N -0.530 119.942 120.500 -0.047 0.000 2.451 73 R HA 0.600 4.940 4.340 -0.000 0.000 0.307 73 R C -1.531 174.757 176.300 -0.021 0.000 0.965 73 R CA 0.101 56.184 56.100 -0.028 0.000 0.865 73 R CB 1.282 31.573 30.300 -0.015 0.000 1.174 73 R HN 0.517 nan 8.270 nan 0.000 0.455 74 T N 5.975 120.518 114.554 -0.018 0.000 3.444 74 T HA 0.221 4.570 4.350 -0.000 0.000 0.265 74 T C 0.205 174.907 174.700 0.003 0.000 1.537 74 T CA -0.431 61.666 62.100 -0.004 0.000 1.530 74 T CB -0.316 68.547 68.868 -0.009 0.000 0.958 74 T HN 0.584 nan 8.240 nan 0.000 0.684 75 I N 3.147 123.721 120.570 0.007 0.000 2.769 75 I HA 0.060 4.230 4.170 -0.000 0.000 0.285 75 I C 0.697 176.826 176.117 0.021 0.000 1.173 75 I CA -0.240 61.066 61.300 0.011 0.000 1.389 75 I CB 0.206 38.213 38.000 0.012 0.000 1.404 75 I HN 0.355 nan 8.210 nan 0.000 0.544 76 R N 5.723 126.235 120.500 0.020 0.000 2.973 76 R HA -0.070 4.269 4.340 -0.000 0.000 0.277 76 R C 1.237 177.562 176.300 0.042 0.000 1.000 76 R CA 0.069 56.188 56.100 0.031 0.000 1.175 76 R CB 0.205 30.520 30.300 0.024 0.000 1.113 76 R HN 0.586 nan 8.270 nan 0.000 0.495 77 E N 0.442 120.676 120.200 0.058 0.000 2.478 77 E HA -0.127 4.223 4.350 -0.000 0.000 0.198 77 E C 1.370 178.002 176.600 0.053 0.000 1.046 77 E CA 0.526 56.964 56.400 0.064 0.000 0.870 77 E CB -0.096 29.659 29.700 0.092 0.000 0.818 77 E HN 0.511 nan 8.360 nan 0.000 0.527 78 S N 1.111 116.838 115.700 0.045 0.000 2.537 78 S HA -0.133 4.336 4.470 -0.000 0.000 0.214 78 S C 1.442 176.061 174.600 0.031 0.000 1.157 78 S CA 1.254 59.476 58.200 0.037 0.000 1.500 78 S CB -0.189 63.029 63.200 0.030 0.000 1.050 78 S HN 0.095 nan 8.310 nan 0.000 0.387 79 V N 2.416 122.345 119.914 0.025 0.000 3.070 79 V HA 0.134 4.254 4.120 -0.000 0.000 0.359 79 V C 1.034 177.140 176.094 0.021 0.000 1.438 79 V CA 0.892 63.204 62.300 0.021 0.000 1.571 79 V CB -1.162 30.670 31.823 0.016 0.000 1.246 79 V HN 0.550 nan 8.190 nan 0.000 0.463 80 Q N 0.410 120.225 119.800 0.026 0.000 2.013 80 Q HA 0.433 4.773 4.340 -0.000 0.000 0.158 80 Q C 1.480 177.496 176.000 0.026 0.000 0.517 80 Q CA 0.894 56.712 55.803 0.025 0.000 0.753 80 Q CB 1.305 30.061 28.738 0.029 0.000 1.005 80 Q HN 0.459 nan 8.270 nan 0.000 0.393 81 G N 0.336 109.155 108.800 0.032 0.000 3.638 81 G HA2 -0.083 3.877 3.960 -0.000 0.000 0.196 81 G HA3 -0.083 3.877 3.960 -0.000 0.000 0.196 81 G C -0.406 174.514 174.900 0.034 0.000 1.315 81 G CA -0.504 44.615 45.100 0.031 0.000 0.944 81 G HN 0.125 nan 8.290 nan 0.000 0.434 82 R N 1.267 121.784 120.500 0.029 0.000 2.230 82 R HA 0.480 4.820 4.340 -0.000 0.000 0.337 82 R C -0.177 176.139 176.300 0.028 0.000 1.063 82 R CA -0.576 55.538 56.100 0.024 0.000 0.935 82 R CB 0.657 30.966 30.300 0.015 0.000 1.121 82 R HN 0.522 nan 8.270 nan 0.000 0.486 83 I N 1.576 122.169 120.570 0.038 0.000 2.588 83 I HA 0.154 4.323 4.170 -0.000 0.000 0.283 83 I C 0.619 176.718 176.117 -0.031 0.000 1.119 83 I CA 0.190 61.522 61.300 0.054 0.000 1.419 83 I CB 0.908 38.996 38.000 0.145 0.000 1.394 83 I HN 0.527 nan 8.210 nan 0.000 0.562 84 G N 4.128 112.916 108.800 -0.020 0.000 2.476 84 G HA2 0.346 4.305 3.960 -0.000 0.000 0.269 84 G HA3 0.346 4.305 3.960 -0.000 0.000 0.269 84 G C 0.802 175.571 174.900 -0.217 0.000 1.195 84 G CA -0.136 44.920 45.100 -0.074 0.000 0.843 84 G HN 0.918 nan 8.290 nan 0.000 0.545 85 G N -0.008 108.678 108.800 -0.190 0.000 2.572 85 G HA2 0.183 4.142 3.960 -0.000 0.000 0.216 85 G HA3 0.183 4.142 3.960 -0.000 0.000 0.216 85 G C 1.718 176.582 174.900 -0.060 0.000 1.133 85 G CA 1.423 46.395 45.100 -0.212 0.000 0.791 85 G HN 0.868 nan 8.290 nan 0.000 0.538 86 A N 0.755 123.567 122.820 -0.013 0.000 1.858 86 A HA -0.050 4.270 4.320 -0.000 0.000 0.216 86 A C 2.499 180.097 177.584 0.022 0.000 1.190 86 A CA 2.412 54.457 52.037 0.013 0.000 0.617 86 A CB -1.070 17.949 19.000 0.031 0.000 0.827 86 A HN 0.247 nan 8.150 nan 0.000 0.443 87 T N -0.526 114.095 114.554 0.112 0.000 2.665 87 T HA -0.187 4.163 4.350 -0.000 0.000 0.268 87 T C 1.691 176.507 174.700 0.194 0.000 1.035 87 T CA 1.799 64.015 62.100 0.192 0.000 1.151 87 T CB -0.577 68.494 68.868 0.338 0.000 0.862 87 T HN 0.711 nan 8.240 nan 0.000 0.438 88 H N 0.151 119.225 119.070 0.006 0.000 2.389 88 H HA 0.017 4.573 4.556 -0.001 0.000 0.299 88 H C 2.547 177.857 175.328 -0.031 0.000 1.081 88 H CA 1.103 57.151 56.048 0.001 0.000 1.345 88 H CB 0.079 29.852 29.762 0.018 0.000 1.393 88 H HN 0.461 nan 8.280 nan 0.000 0.520 89 E N 1.415 121.671 120.200 0.093 0.000 2.051 89 E HA -0.155 4.194 4.350 -0.000 0.000 0.192 89 E C 2.161 178.735 176.600 -0.043 0.000 0.991 89 E CA 0.982 57.394 56.400 0.019 0.000 0.799 89 E CB 0.033 29.740 29.700 0.012 0.000 0.748 89 E HN 0.404 nan 8.360 nan 0.000 0.449 90 I N 0.612 121.110 120.570 -0.121 0.000 2.252 90 I HA -0.264 3.906 4.170 -0.000 0.000 0.245 90 I C 2.613 178.619 176.117 -0.186 0.000 1.102 90 I CA 1.073 62.225 61.300 -0.246 0.000 1.385 90 I CB -0.230 37.404 38.000 -0.611 0.000 1.064 90 I HN 0.193 nan 8.210 nan 0.000 0.414 91 Q N 0.295 120.023 119.800 -0.120 0.000 2.170 91 Q HA -0.169 4.171 4.340 -0.000 0.000 0.203 91 Q C 2.336 178.286 176.000 -0.084 0.000 0.976 91 Q CA 1.264 57.019 55.803 -0.080 0.000 0.858 91 Q CB -0.008 28.688 28.738 -0.071 0.000 0.907 91 Q HN 0.428 nan 8.270 nan 0.000 0.433 92 R N -0.261 120.206 120.500 -0.056 0.000 2.115 92 R HA -0.027 4.313 4.340 -0.000 0.000 0.226 92 R C 2.173 178.438 176.300 -0.057 0.000 1.100 92 R CA 0.892 56.968 56.100 -0.041 0.000 0.980 92 R CB -0.144 30.151 30.300 -0.008 0.000 0.875 92 R HN 0.334 nan 8.270 nan 0.000 0.445 93 M N 0.662 120.222 119.600 -0.065 0.000 2.077 93 M HA -0.136 4.344 4.480 -0.000 0.000 0.261 93 M C 2.019 178.278 176.300 -0.069 0.000 1.070 93 M CA 1.734 56.996 55.300 -0.063 0.000 1.125 93 M CB 0.000 32.563 32.600 -0.063 0.000 1.339 93 M HN 0.059 nan 8.290 nan 0.000 0.409 94 I N -0.115 120.409 120.570 -0.077 0.000 2.264 94 I HA -0.218 3.952 4.170 -0.000 0.000 0.248 94 I C 2.436 178.489 176.117 -0.107 0.000 1.111 94 I CA 1.377 62.633 61.300 -0.073 0.000 1.382 94 I CB -0.931 37.031 38.000 -0.062 0.000 1.060 94 I HN 0.467 nan 8.210 nan 0.000 0.418 95 G N 0.400 109.118 108.800 -0.137 0.000 2.394 95 G HA2 -0.166 3.794 3.960 -0.000 0.000 0.215 95 G HA3 -0.166 3.794 3.960 -0.000 0.000 0.215 95 G C 1.830 176.613 174.900 -0.196 0.000 1.165 95 G CA 0.195 45.173 45.100 -0.203 0.000 0.784 95 G HN 0.248 nan 8.290 nan 0.000 0.535 96 R N 0.392 120.816 120.500 -0.126 0.000 2.081 96 R HA 0.009 4.349 4.340 -0.000 0.000 0.235 96 R C 3.012 179.258 176.300 -0.089 0.000 1.131 96 R CA 1.131 57.172 56.100 -0.098 0.000 0.960 96 R CB -0.325 29.940 30.300 -0.059 0.000 0.856 96 R HN 0.357 nan 8.270 nan 0.000 0.436 97 A N 1.018 123.794 122.820 -0.073 0.000 1.873 97 A HA -0.153 4.166 4.320 -0.000 0.000 0.215 97 A C 2.132 179.685 177.584 -0.050 0.000 1.186 97 A CA 1.226 53.234 52.037 -0.048 0.000 0.616 97 A CB -0.270 18.715 19.000 -0.025 0.000 0.823 97 A HN 0.090 nan 8.150 nan 0.000 0.442 98 M N -0.218 119.337 119.600 -0.075 0.000 2.117 98 M HA -0.096 4.384 4.480 -0.000 0.000 0.262 98 M C 2.081 178.304 176.300 -0.128 0.000 1.065 98 M CA 1.415 56.666 55.300 -0.082 0.000 1.114 98 M CB -1.303 31.216 32.600 -0.134 0.000 1.361 98 M HN 0.410 nan 8.290 nan 0.000 0.408 99 R N -0.922 119.465 120.500 -0.188 0.000 2.189 99 R HA -0.026 4.314 4.340 -0.000 0.000 0.218 99 R C 2.070 178.303 176.300 -0.111 0.000 1.074 99 R CA 1.338 57.318 56.100 -0.200 0.000 0.991 99 R CB -0.591 29.533 30.300 -0.295 0.000 0.883 99 R HN 0.362 nan 8.270 nan 0.000 0.457 100 T N 0.877 115.382 114.554 -0.081 0.000 2.904 100 T HA -0.040 4.310 4.350 -0.000 0.000 0.267 100 T C 1.806 176.480 174.700 -0.045 0.000 1.059 100 T CA 1.266 63.337 62.100 -0.049 0.000 1.137 100 T CB 0.007 68.852 68.868 -0.038 0.000 0.879 100 T HN 0.333 nan 8.240 nan 0.000 0.467 101 A N 0.687 123.479 122.820 -0.045 0.000 2.206 101 A HA 0.353 4.672 4.320 -0.000 0.000 0.211 101 A C 0.787 178.327 177.584 -0.074 0.000 1.158 101 A CA 0.265 52.282 52.037 -0.033 0.000 0.761 101 A CB 0.104 19.134 19.000 0.050 0.000 0.801 101 A HN 0.321 nan 8.150 nan 0.000 0.473 102 V N -0.003 119.854 119.914 -0.095 0.000 2.604 102 V HA 0.249 4.369 4.120 -0.000 0.000 0.305 102 V C -0.181 175.859 176.094 -0.089 0.000 1.043 102 V CA -0.815 61.409 62.300 -0.127 0.000 0.888 102 V CB 1.820 33.548 31.823 -0.157 0.000 0.995 102 V HN 0.491 nan 8.190 nan 0.000 0.429 103 E N 3.634 123.782 120.200 -0.086 0.000 1.861 103 E HA 0.239 4.588 4.350 -0.000 0.000 0.263 103 E C 0.625 177.199 176.600 -0.044 0.000 1.137 103 E CA -0.269 56.101 56.400 -0.050 0.000 0.944 103 E CB 0.281 29.955 29.700 -0.043 0.000 1.092 103 E HN 0.682 nan 8.360 nan 0.000 0.420 104 L N 3.018 124.225 121.223 -0.026 0.000 2.349 104 L HA -0.185 4.154 4.340 -0.000 0.000 0.220 104 L C 2.057 178.931 176.870 0.006 0.000 1.130 104 L CA 1.081 55.918 54.840 -0.005 0.000 0.791 104 L CB -0.572 41.513 42.059 0.043 0.000 0.918 104 L HN 0.529 nan 8.230 nan 0.000 0.444 105 T N -0.528 114.029 114.554 0.004 0.000 2.720 105 T HA -0.198 4.152 4.350 -0.000 0.000 0.268 105 T C 1.647 176.342 174.700 -0.008 0.000 1.037 105 T CA 1.326 63.428 62.100 0.003 0.000 1.144 105 T CB -0.120 68.749 68.868 0.003 0.000 0.864 105 T HN 0.356 nan 8.240 nan 0.000 0.444 106 K N 0.425 120.813 120.400 -0.020 0.000 2.476 106 K HA 0.220 4.540 4.320 -0.000 0.000 0.196 106 K C 1.002 177.583 176.600 -0.032 0.000 1.025 106 K CA -0.055 56.215 56.287 -0.027 0.000 1.138 106 K CB 0.195 32.673 32.500 -0.038 0.000 0.860 106 K HN 0.256 nan 8.250 nan 0.000 0.515 107 I N 0.373 120.926 120.570 -0.028 0.000 3.228 107 I HA 0.063 4.233 4.170 -0.000 0.000 0.279 107 I C 1.087 177.197 176.117 -0.011 0.000 1.221 107 I CA 0.604 61.888 61.300 -0.027 0.000 1.458 107 I CB -0.918 37.064 38.000 -0.031 0.000 1.105 107 I HN 0.277 nan 8.210 nan 0.000 0.445 108 G N 1.662 110.457 108.800 -0.008 0.000 2.756 108 G HA2 -0.203 3.756 3.960 -0.000 0.000 0.678 108 G HA3 -0.203 3.756 3.960 -0.000 0.000 0.678 108 G C -0.141 174.755 174.900 -0.007 0.000 1.349 108 G CA -0.728 44.368 45.100 -0.007 0.000 0.847 108 G HN 0.323 nan 8.290 nan 0.000 0.548 109 E N 1.180 121.371 120.200 -0.015 0.000 1.842 109 E HA 0.255 4.605 4.350 -0.000 0.000 0.278 109 E C 1.044 177.637 176.600 -0.010 0.000 1.171 109 E CA 0.360 56.746 56.400 -0.024 0.000 1.127 109 E CB -0.160 29.515 29.700 -0.042 0.000 1.100 109 E HN 0.628 nan 8.360 nan 0.000 0.456 110 R N -0.785 119.722 120.500 0.012 0.000 2.764 110 R HA 0.564 4.904 4.340 -0.000 0.000 0.270 110 R C -0.870 175.472 176.300 0.070 0.000 1.014 110 R CA -0.891 55.227 56.100 0.030 0.000 0.904 110 R CB 1.272 31.584 30.300 0.020 0.000 1.236 110 R HN -0.125 nan 8.270 nan 0.000 0.466 111 T N 1.411 116.024 114.554 0.099 0.000 2.841 111 T HA 0.482 4.832 4.350 -0.000 0.000 0.283 111 T C -0.247 174.534 174.700 0.136 0.000 1.000 111 T CA -0.666 61.529 62.100 0.158 0.000 0.977 111 T CB 1.134 70.157 68.868 0.258 0.000 0.979 111 T HN 0.372 nan 8.240 nan 0.000 0.446 112 I N 2.756 123.379 120.570 0.087 0.000 2.291 112 I HA 0.230 4.400 4.170 -0.000 0.000 0.290 112 I C -0.318 175.859 176.117 0.100 0.000 1.050 112 I CA -0.604 60.733 61.300 0.062 0.000 1.245 112 I CB 0.676 38.656 38.000 -0.034 0.000 1.405 112 I HN 0.505 nan 8.210 nan 0.000 0.478 113 W N 8.531 129.826 121.300 -0.008 0.000 2.357 113 W HA 0.395 5.055 4.660 -0.000 0.000 0.317 113 W C -1.246 175.270 176.519 -0.005 0.000 1.101 113 W CA -0.454 56.894 57.345 0.004 0.000 1.380 113 W CB 1.099 30.572 29.460 0.023 0.000 1.266 113 W HN 0.108 nan 8.180 nan 0.000 0.419 114 V N 6.582 126.348 119.914 -0.247 0.000 2.432 114 V HA 0.035 4.155 4.120 -0.000 0.000 0.275 114 V C -0.336 175.651 176.094 -0.178 0.000 1.043 114 V CA 0.041 62.248 62.300 -0.154 0.000 0.925 114 V CB 1.407 33.129 31.823 -0.169 0.000 0.985 114 V HN 0.392 nan 8.190 nan 0.000 0.466 115 D N 3.158 123.560 120.400 0.004 0.000 2.492 115 D HA 0.494 5.134 4.640 -0.000 0.000 0.248 115 D C -1.051 175.260 176.300 0.019 0.000 1.101 115 D CA -0.167 53.862 54.000 0.049 0.000 0.840 115 D CB 1.074 41.979 40.800 0.175 0.000 1.209 115 D HN 0.593 nan 8.370 nan 0.000 0.524 116 C N 3.423 122.721 119.300 -0.003 0.000 2.271 116 C HA 0.488 4.947 4.460 -0.000 0.000 0.323 116 C C -0.504 174.401 174.990 -0.141 0.000 1.245 116 C CA -0.847 58.150 59.018 -0.035 0.000 1.548 116 C CB 0.257 28.022 27.740 0.041 0.000 2.214 116 C HN 0.549 nan 8.230 nan 0.000 0.477 117 D N 2.727 123.050 120.400 -0.129 0.000 2.460 117 D HA 0.305 4.945 4.640 -0.000 0.000 0.232 117 D C -0.315 175.876 176.300 -0.181 0.000 1.079 117 D CA -0.235 53.669 54.000 -0.159 0.000 0.864 117 D CB 1.147 41.907 40.800 -0.066 0.000 1.048 117 D HN 0.304 nan 8.370 nan 0.000 0.523 118 V N 6.523 126.275 119.914 -0.270 0.000 2.403 118 V HA 0.055 4.175 4.120 -0.000 0.000 0.265 118 V C 1.780 177.795 176.094 -0.132 0.000 1.034 118 V CA -0.012 62.167 62.300 -0.202 0.000 1.036 118 V CB 0.155 31.838 31.823 -0.234 0.000 1.032 118 V HN 0.618 nan 8.190 nan 0.000 0.478 119 I N 1.435 121.946 120.570 -0.099 0.000 3.860 119 I HA 0.374 4.543 4.170 -0.000 0.000 0.319 119 I C 0.604 176.688 176.117 -0.054 0.000 1.279 119 I CA 0.421 61.681 61.300 -0.066 0.000 1.220 119 I CB 0.266 38.239 38.000 -0.046 0.000 1.027 119 I HN 0.646 nan 8.210 nan 0.000 0.428 120 Q N 1.723 121.487 119.800 -0.059 0.000 2.364 120 Q HA 0.664 5.004 4.340 -0.000 0.000 0.251 120 Q C -1.891 174.084 176.000 -0.041 0.000 0.927 120 Q CA -0.461 55.314 55.803 -0.046 0.000 0.924 120 Q CB 2.307 31.026 28.738 -0.032 0.000 1.419 120 Q HN 0.405 nan 8.270 nan 0.000 0.427 121 A N 2.868 125.662 122.820 -0.044 0.000 2.318 121 A HA 0.599 4.919 4.320 -0.000 0.000 0.317 121 A C -0.880 176.690 177.584 -0.023 0.000 1.159 121 A CA -0.338 51.683 52.037 -0.026 0.000 0.799 121 A CB 1.169 20.152 19.000 -0.030 0.000 1.194 121 A HN 0.694 nan 8.150 nan 0.000 0.479 122 D N 1.670 122.095 120.400 0.042 0.000 3.078 122 D HA 0.438 5.077 4.640 -0.000 0.000 0.363 122 D C 0.295 176.701 176.300 0.177 0.000 1.391 122 D CA 1.048 55.108 54.000 0.101 0.000 0.754 122 D CB 0.016 40.864 40.800 0.080 0.000 1.238 122 D HN 1.535 nan 8.370 nan 0.000 0.500 123 G N -0.609 108.315 108.800 0.207 0.000 2.716 123 G HA2 0.355 4.315 3.960 -0.000 0.000 0.686 123 G HA3 0.355 4.315 3.960 -0.000 0.000 0.686 123 G C 0.856 175.840 174.900 0.142 0.000 1.337 123 G CA 0.004 45.220 45.100 0.193 0.000 0.829 123 G HN 1.211 nan 8.290 nan 0.000 0.599 124 G N -0.388 108.486 108.800 0.124 0.000 2.203 124 G HA2 -0.013 3.947 3.960 -0.000 0.000 0.263 124 G HA3 -0.013 3.947 3.960 -0.000 0.000 0.263 124 G C 1.818 176.749 174.900 0.052 0.000 1.012 124 G CA 1.936 47.111 45.100 0.124 0.000 0.749 124 G HN 2.699 nan 8.290 nan 0.000 0.512 125 T N -1.205 113.385 114.554 0.060 0.000 2.833 125 T HA -0.126 4.224 4.350 -0.000 0.000 0.269 125 T C 2.281 177.020 174.700 0.066 0.000 1.054 125 T CA 1.724 63.850 62.100 0.044 0.000 1.135 125 T CB -0.234 68.712 68.868 0.130 0.000 0.869 125 T HN 0.870 nan 8.240 nan 0.000 0.466 126 R N 1.310 121.845 120.500 0.058 0.000 2.193 126 R HA 0.015 4.354 4.340 -0.000 0.000 0.213 126 R C 2.317 178.613 176.300 -0.007 0.000 1.055 126 R CA 1.513 57.619 56.100 0.011 0.000 0.995 126 R CB -0.988 29.254 30.300 -0.096 0.000 0.893 126 R HN 0.573 nan 8.270 nan 0.000 0.459 127 T N -2.131 112.422 114.554 -0.002 0.000 2.978 127 T HA 0.240 4.590 4.350 -0.000 0.000 0.262 127 T C 2.163 176.805 174.700 -0.098 0.000 1.063 127 T CA 0.462 62.584 62.100 0.036 0.000 1.140 127 T CB 0.112 69.072 68.868 0.153 0.000 0.886 127 T HN 0.288 nan 8.240 nan 0.000 0.470 128 A N 2.017 124.581 122.820 -0.426 0.000 1.873 128 A HA 0.398 4.718 4.320 -0.000 0.000 0.215 128 A C 2.806 180.170 177.584 -0.366 0.000 1.186 128 A CA 1.661 53.117 52.037 -0.968 0.000 0.616 128 A CB -1.416 16.988 19.000 -0.994 0.000 0.823 128 A HN 0.674 nan 8.150 nan 0.000 0.442 129 A N 0.124 122.846 122.820 -0.162 0.000 1.883 129 A HA -0.141 4.179 4.320 -0.000 0.000 0.217 129 A C 2.142 179.723 177.584 -0.004 0.000 1.186 129 A CA 1.656 53.672 52.037 -0.037 0.000 0.624 129 A CB -0.662 18.398 19.000 0.100 0.000 0.822 129 A HN 0.508 nan 8.150 nan 0.000 0.444 130 I N -0.587 119.987 120.570 0.007 0.000 2.179 130 I HA -0.236 3.934 4.170 -0.000 0.000 0.242 130 I C 2.621 178.795 176.117 0.095 0.000 1.088 130 I CA 1.845 63.170 61.300 0.042 0.000 1.357 130 I CB -0.834 37.187 38.000 0.036 0.000 1.051 130 I HN 0.277 nan 8.210 nan 0.000 0.409 131 T N 0.463 115.078 114.554 0.102 0.000 2.720 131 T HA -0.159 4.191 4.350 -0.000 0.000 0.268 131 T C 1.830 176.652 174.700 0.203 0.000 1.037 131 T CA 1.643 63.856 62.100 0.190 0.000 1.144 131 T CB -0.707 68.332 68.868 0.285 0.000 0.864 131 T HN 0.601 nan 8.240 nan 0.000 0.444 132 G N 0.712 109.570 108.800 0.096 0.000 2.408 132 G HA2 0.100 4.060 3.960 -0.000 0.000 0.215 132 G HA3 0.100 4.060 3.960 -0.000 0.000 0.215 132 G C 1.836 176.787 174.900 0.084 0.000 1.156 132 G CA 0.718 45.868 45.100 0.082 0.000 0.793 132 G HN 0.567 nan 8.290 nan 0.000 0.535 133 A N 0.562 123.421 122.820 0.065 0.000 1.940 133 A HA 0.017 4.337 4.320 -0.000 0.000 0.219 133 A C 2.116 179.723 177.584 0.039 0.000 1.176 133 A CA 1.569 53.627 52.037 0.035 0.000 0.631 133 A CB -0.544 18.466 19.000 0.016 0.000 0.814 133 A HN 0.420 nan 8.150 nan 0.000 0.446 134 F N 0.719 120.670 119.950 0.001 0.000 2.102 134 F HA -0.157 4.370 4.527 -0.000 0.000 0.298 134 F C 2.212 178.016 175.800 0.007 0.000 1.105 134 F CA 1.951 59.938 58.000 -0.023 0.000 1.239 134 F CB -0.463 38.543 39.000 0.009 0.000 0.991 134 F HN 0.022 nan 8.300 nan 0.000 0.474 135 V N 0.720 120.655 119.914 0.035 0.000 2.332 135 V HA -0.352 3.768 4.120 -0.000 0.000 0.248 135 V C 2.754 178.826 176.094 -0.036 0.000 1.055 135 V CA 1.990 64.336 62.300 0.077 0.000 1.038 135 V CB -1.591 30.384 31.823 0.252 0.000 0.651 135 V HN 0.519 nan 8.190 nan 0.000 0.450 136 A N -0.812 121.985 122.820 -0.039 0.000 1.969 136 A HA -0.110 4.210 4.320 -0.000 0.000 0.218 136 A C 2.346 179.861 177.584 -0.114 0.000 1.169 136 A CA 1.773 53.789 52.037 -0.035 0.000 0.635 136 A CB -0.444 18.555 19.000 -0.001 0.000 0.810 136 A HN 0.349 nan 8.150 nan 0.000 0.445 137 V N -0.398 119.377 119.914 -0.232 0.000 2.379 137 V HA -0.154 3.966 4.120 -0.000 0.000 0.245 137 V C 3.030 178.888 176.094 -0.394 0.000 1.044 137 V CA 1.665 63.794 62.300 -0.284 0.000 1.036 137 V CB -0.992 30.648 31.823 -0.305 0.000 0.664 137 V HN 0.591 nan 8.190 nan 0.000 0.453 138 A N 0.073 122.497 122.820 -0.659 0.000 1.877 138 A HA -0.274 4.046 4.320 -0.000 0.000 0.216 138 A C 1.957 179.408 177.584 -0.221 0.000 1.186 138 A CA 2.235 53.850 52.037 -0.703 0.000 0.620 138 A CB -0.742 17.585 19.000 -1.122 0.000 0.822 138 A HN 0.522 nan 8.150 nan 0.000 0.443 139 D N -0.128 120.252 120.400 -0.033 0.000 2.149 139 D HA -0.043 4.597 4.640 -0.000 0.000 0.198 139 D C 2.154 178.465 176.300 0.019 0.000 0.990 139 D CA 1.554 55.603 54.000 0.082 0.000 0.839 139 D CB -0.301 40.554 40.800 0.091 0.000 0.948 139 D HN 0.434 nan 8.370 nan 0.000 0.460 140 A N 0.097 122.895 122.820 -0.038 0.000 1.969 140 A HA -0.066 4.253 4.320 -0.000 0.000 0.218 140 A C 2.266 179.827 177.584 -0.038 0.000 1.169 140 A CA 0.662 52.683 52.037 -0.026 0.000 0.635 140 A CB -0.501 18.478 19.000 -0.035 0.000 0.810 140 A HN 0.208 nan 8.150 nan 0.000 0.445 141 I N -0.525 119.987 120.570 -0.096 0.000 2.353 141 I HA -0.182 3.988 4.170 -0.000 0.000 0.248 141 I C 2.161 178.267 176.117 -0.018 0.000 1.119 141 I CA 0.963 62.204 61.300 -0.099 0.000 1.417 141 I CB -0.226 37.643 38.000 -0.218 0.000 1.078 141 I HN 0.287 nan 8.210 nan 0.000 0.421 142 I N 0.754 121.334 120.570 0.015 0.000 2.315 142 I HA -0.272 3.897 4.170 -0.000 0.000 0.248 142 I C 2.563 178.752 176.117 0.120 0.000 1.117 142 I CA 1.128 62.502 61.300 0.124 0.000 1.404 142 I CB -0.236 37.877 38.000 0.187 0.000 1.071 142 I HN 0.126 nan 8.210 nan 0.000 0.419 143 K N 1.579 122.022 120.400 0.071 0.000 2.057 143 K HA -0.105 4.214 4.320 -0.000 0.000 0.206 143 K C 1.934 178.559 176.600 0.042 0.000 1.050 143 K CA 1.538 57.855 56.287 0.050 0.000 0.935 143 K CB -0.384 32.139 32.500 0.038 0.000 0.715 143 K HN 0.214 nan 8.250 nan 0.000 0.439 144 L N -0.120 121.129 121.223 0.045 0.000 2.141 144 L HA -0.179 4.161 4.340 -0.000 0.000 0.209 144 L C 2.666 179.584 176.870 0.080 0.000 1.094 144 L CA 1.594 56.459 54.840 0.042 0.000 0.763 144 L CB -0.557 41.519 42.059 0.028 0.000 0.908 144 L HN 0.466 nan 8.230 nan 0.000 0.437 145 H N 0.796 119.866 119.070 -0.000 0.000 2.333 145 H HA -0.204 4.352 4.556 -0.000 0.000 0.302 145 H C 2.323 177.661 175.328 0.017 0.000 1.075 145 H CA 1.687 57.740 56.048 0.009 0.000 1.348 145 H CB 0.290 30.063 29.762 0.018 0.000 1.393 145 H HN 0.201 nan 8.280 nan 0.000 0.509 146 K N 0.866 121.178 120.400 -0.146 0.000 2.152 146 K HA -0.147 4.172 4.320 -0.000 0.000 0.206 146 K C 1.540 178.066 176.600 -0.124 0.000 1.048 146 K CA 1.850 58.025 56.287 -0.186 0.000 0.933 146 K CB 0.034 32.500 32.500 -0.057 0.000 0.721 146 K HN 0.492 nan 8.250 nan 0.000 0.447 147 E N -1.008 119.155 120.200 -0.062 0.000 2.481 147 E HA 0.023 4.373 4.350 -0.000 0.000 0.195 147 E C 0.799 177.377 176.600 -0.036 0.000 1.047 147 E CA 0.392 56.769 56.400 -0.038 0.000 0.867 147 E CB 0.303 29.994 29.700 -0.015 0.000 0.858 147 E HN 0.626 nan 8.360 nan 0.000 0.513 148 G N 1.390 110.162 108.800 -0.046 0.000 2.159 148 G HA2 -0.268 3.692 3.960 -0.000 0.000 0.256 148 G HA3 -0.268 3.692 3.960 -0.000 0.000 0.256 148 G C 0.931 175.841 174.900 0.017 0.000 0.977 148 G CA 0.317 45.407 45.100 -0.016 0.000 0.652 148 G HN 0.245 nan 8.290 nan 0.000 0.531 149 I N 0.668 121.250 120.570 0.021 0.000 2.394 149 I HA 0.126 4.296 4.170 -0.000 0.000 0.251 149 I C 1.700 177.838 176.117 0.035 0.000 1.136 149 I CA 1.657 62.969 61.300 0.021 0.000 1.425 149 I CB -0.902 37.108 38.000 0.016 0.000 1.079 149 I HN 0.625 nan 8.210 nan 0.000 0.425 150 I N -3.489 117.121 120.570 0.067 0.000 2.865 150 I HA 0.388 4.558 4.170 -0.000 0.000 0.302 150 I C 0.959 177.161 176.117 0.142 0.000 1.140 150 I CA -0.745 60.597 61.300 0.071 0.000 1.021 150 I CB 2.218 40.241 38.000 0.038 0.000 1.233 150 I HN -0.271 nan 8.210 nan 0.000 0.427 151 E N 2.794 123.045 120.200 0.085 0.000 2.015 151 E HA -0.059 4.291 4.350 -0.000 0.000 0.191 151 E C 0.151 176.760 176.600 0.014 0.000 0.991 151 E CA 1.575 58.032 56.400 0.095 0.000 0.802 151 E CB -0.000 29.721 29.700 0.037 0.000 0.759 151 E HN 0.767 nan 8.360 nan 0.000 0.447 152 E N -0.331 119.786 120.200 -0.138 0.000 2.568 152 E HA 0.316 4.666 4.350 -0.000 0.000 0.242 152 E C -0.270 176.090 176.600 -0.400 0.000 0.945 152 E CA -0.417 55.778 56.400 -0.342 0.000 0.918 152 E CB 0.967 30.574 29.700 -0.156 0.000 1.386 152 E HN -0.010 nan 8.360 nan 0.000 0.426 153 T N -0.692 113.671 114.554 -0.317 0.000 3.250 153 T HA 0.280 4.629 4.350 -0.000 0.000 0.391 153 T C -2.434 172.129 174.700 -0.229 0.000 1.502 153 T CA -1.992 59.966 62.100 -0.236 0.000 1.320 153 T CB 0.649 69.432 68.868 -0.141 0.000 1.102 153 T HN 0.138 nan 8.240 nan 0.000 0.610 154 P HA 0.241 nan 4.420 nan 0.000 0.237 154 P C -0.371 176.775 177.300 -0.256 0.000 1.701 154 P CA -0.227 62.767 63.100 -0.175 0.000 0.955 154 P CB -0.484 31.144 31.700 -0.120 0.000 1.937 155 I N 1.341 121.655 120.570 -0.426 0.000 2.304 155 I HA 0.164 4.334 4.170 -0.000 0.000 0.291 155 I C 1.579 177.530 176.117 -0.277 0.000 1.018 155 I CA -0.658 60.291 61.300 -0.586 0.000 1.260 155 I CB 1.457 38.588 38.000 -1.449 0.000 1.390 155 I HN -0.082 nan 8.210 nan 0.000 0.475 156 K N 2.889 123.208 120.400 -0.135 0.000 2.062 156 K HA -0.006 4.314 4.320 -0.000 0.000 0.205 156 K C 0.124 176.779 176.600 0.091 0.000 1.051 156 K CA 0.966 57.252 56.287 -0.001 0.000 0.941 156 K CB 0.048 32.541 32.500 -0.012 0.000 0.719 156 K HN 0.613 nan 8.250 nan 0.000 0.440 157 D N -2.327 118.111 120.400 0.063 0.000 2.807 157 D HA 0.155 4.795 4.640 -0.000 0.000 0.279 157 D C -1.418 174.851 176.300 -0.053 0.000 1.247 157 D CA -0.698 53.394 54.000 0.154 0.000 0.749 157 D CB 0.365 41.234 40.800 0.114 0.000 1.264 157 D HN -0.244 nan 8.370 nan 0.000 0.421 158 F N 0.148 120.022 119.950 -0.127 0.000 2.450 158 F HA 0.499 5.026 4.527 -0.000 0.000 0.339 158 F C 0.670 176.022 175.800 -0.748 0.000 1.146 158 F CA 0.061 57.619 58.000 -0.736 0.000 1.267 158 F CB 0.863 39.661 39.000 -0.337 0.000 1.178 158 F HN -0.016 nan 8.300 nan 0.000 0.585 159 V N 1.559 120.901 119.914 -0.953 0.000 2.686 159 V HA 0.842 4.962 4.120 -0.000 0.000 0.306 159 V C -0.443 175.538 176.094 -0.188 0.000 1.065 159 V CA -0.756 61.316 62.300 -0.380 0.000 0.894 159 V CB 1.375 33.056 31.823 -0.236 0.000 1.004 159 V HN 1.003 nan 8.190 nan 0.000 0.424 160 A N 3.346 126.138 122.820 -0.048 0.000 2.564 160 A HA 1.097 5.417 4.320 -0.000 0.000 0.288 160 A C -0.786 176.836 177.584 0.063 0.000 1.164 160 A CA -0.206 51.862 52.037 0.052 0.000 0.712 160 A CB 2.123 21.167 19.000 0.073 0.000 1.303 160 A HN 1.862 nan 8.150 nan 0.000 0.418 161 A N -0.930 121.962 122.820 0.121 0.000 2.594 161 A HA 0.846 5.166 4.320 -0.000 0.000 0.295 161 A C -1.387 176.297 177.584 0.167 0.000 1.071 161 A CA -0.243 51.858 52.037 0.107 0.000 0.685 161 A CB 1.380 20.431 19.000 0.085 0.000 1.285 161 A HN 2.236 nan 8.150 nan 0.000 0.405 162 V N 0.518 120.500 119.914 0.115 0.000 3.178 162 V HA 0.789 4.909 4.120 -0.000 0.000 0.302 162 V C -0.236 175.903 176.094 0.075 0.000 1.262 162 V CA 0.248 62.623 62.300 0.126 0.000 1.030 162 V CB 2.567 34.414 31.823 0.040 0.000 1.074 162 V HN 1.900 nan 8.190 nan 0.000 0.438 163 S N 3.179 118.924 115.700 0.074 0.000 2.690 163 S HA 0.930 5.400 4.470 -0.000 0.000 0.291 163 S C -0.804 173.793 174.600 -0.004 0.000 1.138 163 S CA -0.286 57.932 58.200 0.031 0.000 1.013 163 S CB 1.812 65.036 63.200 0.041 0.000 1.053 163 S HN 1.703 nan 8.310 nan 0.000 0.539 164 V N -0.105 119.789 119.914 -0.034 0.000 3.242 164 V HA 0.884 5.003 4.120 -0.000 0.000 0.298 164 V C -0.238 175.806 176.094 -0.084 0.000 1.352 164 V CA 0.424 62.691 62.300 -0.055 0.000 1.052 164 V CB 1.749 33.538 31.823 -0.058 0.000 1.101 164 V HN 1.602 nan 8.190 nan 0.000 0.446 165 G N 2.737 111.481 108.800 -0.093 0.000 2.550 165 G HA2 0.588 4.548 3.960 -0.000 0.000 0.293 165 G HA3 0.588 4.548 3.960 -0.000 0.000 0.293 165 G C -1.973 172.856 174.900 -0.119 0.000 1.402 165 G CA -0.622 44.406 45.100 -0.121 0.000 0.784 165 G HN 0.818 nan 8.290 nan 0.000 0.482 166 I N 0.908 121.395 120.570 -0.139 0.000 2.355 166 I HA 0.464 4.633 4.170 -0.000 0.000 0.288 166 I C -0.611 175.418 176.117 -0.148 0.000 0.999 166 I CA -0.963 60.259 61.300 -0.129 0.000 1.163 166 I CB 1.766 39.689 38.000 -0.128 0.000 1.316 166 I HN 0.120 nan 8.210 nan 0.000 0.454 167 V N 4.587 124.426 119.914 -0.124 0.000 2.443 167 V HA 0.304 4.424 4.120 -0.000 0.000 0.293 167 V C 0.248 176.276 176.094 -0.110 0.000 1.021 167 V CA -0.895 61.328 62.300 -0.128 0.000 0.848 167 V CB 1.186 32.948 31.823 -0.102 0.000 0.998 167 V HN 0.920 nan 8.190 nan 0.000 0.424 168 N N 3.955 122.579 118.700 -0.127 0.000 2.714 168 N HA -0.209 4.530 4.740 -0.000 0.000 0.252 168 N C -0.143 175.324 175.510 -0.072 0.000 1.014 168 N CA 0.649 53.644 53.050 -0.091 0.000 0.735 168 N CB -0.616 37.833 38.487 -0.063 0.000 0.924 168 N HN 0.984 nan 8.380 nan 0.000 0.540 169 D N -1.844 118.504 120.400 -0.087 0.000 2.983 169 D HA -0.196 4.444 4.640 -0.000 0.000 0.225 169 D C -0.314 175.957 176.300 -0.048 0.000 1.174 169 D CA 1.075 55.040 54.000 -0.058 0.000 0.831 169 D CB -0.266 40.515 40.800 -0.032 0.000 1.104 169 D HN 0.469 nan 8.370 nan 0.000 0.421 170 R N 0.254 120.719 120.500 -0.059 0.000 2.514 170 R HA 0.565 4.905 4.340 -0.000 0.000 0.301 170 R C 0.351 176.615 176.300 -0.059 0.000 0.962 170 R CA -0.743 55.328 56.100 -0.050 0.000 0.882 170 R CB 1.479 31.751 30.300 -0.046 0.000 1.143 170 R HN 0.075 nan 8.270 nan 0.000 0.452 171 I N 5.156 125.695 120.570 -0.052 0.000 2.291 171 I HA 0.202 4.372 4.170 -0.000 0.000 0.292 171 I C 0.056 176.140 176.117 -0.054 0.000 1.064 171 I CA -0.175 61.089 61.300 -0.059 0.000 1.269 171 I CB 0.440 38.409 38.000 -0.052 0.000 1.418 171 I HN 0.218 nan 8.210 nan 0.000 0.485 172 L N 6.683 127.870 121.223 -0.060 0.000 2.331 172 L HA 0.522 4.862 4.340 -0.000 0.000 0.275 172 L C -0.412 176.427 176.870 -0.051 0.000 1.022 172 L CA -0.947 53.862 54.840 -0.052 0.000 0.812 172 L CB 1.772 43.801 42.059 -0.050 0.000 1.257 172 L HN 0.410 nan 8.230 nan 0.000 0.435 173 L N 2.158 123.353 121.223 -0.045 0.000 2.325 173 L HA 0.419 4.759 4.340 -0.000 0.000 0.279 173 L C -0.360 176.487 176.870 -0.038 0.000 1.054 173 L CA 0.192 55.005 54.840 -0.045 0.000 0.804 173 L CB 1.069 43.098 42.059 -0.051 0.000 1.200 173 L HN 0.671 nan 8.230 nan 0.000 0.436 174 D N 3.093 123.478 120.400 -0.025 0.000 3.508 174 D HA -0.211 4.428 4.640 -0.000 0.000 0.232 174 D C -1.216 175.095 176.300 0.018 0.000 1.131 174 D CA 0.950 54.952 54.000 0.003 0.000 1.040 174 D CB -0.576 40.197 40.800 -0.045 0.000 0.879 174 D HN 0.549 nan 8.370 nan 0.000 0.407 175 L N 2.044 123.281 121.223 0.023 0.000 2.371 175 L HA 0.371 4.710 4.340 -0.000 0.000 0.272 175 L C 1.429 178.328 176.870 0.050 0.000 1.124 175 L CA -0.938 53.910 54.840 0.013 0.000 0.816 175 L CB 0.636 42.683 42.059 -0.020 0.000 1.129 175 L HN 0.421 nan 8.230 nan 0.000 0.448 176 N N 1.014 119.743 118.700 0.049 0.000 2.418 176 N HA 0.072 4.811 4.740 -0.000 0.000 0.283 176 N C 0.569 176.141 175.510 0.103 0.000 1.267 176 N CA -0.480 52.628 53.050 0.096 0.000 0.975 176 N CB 0.239 38.781 38.487 0.092 0.000 1.167 176 N HN 0.532 nan 8.380 nan 0.000 0.581 177 F N -0.374 119.589 119.950 0.022 0.000 2.161 177 F HA -0.079 4.448 4.527 -0.000 0.000 0.300 177 F C 1.874 177.679 175.800 0.009 0.000 1.089 177 F CA 1.550 59.560 58.000 0.016 0.000 1.282 177 F CB -0.074 38.937 39.000 0.018 0.000 1.010 177 F HN 0.577 nan 8.300 nan 0.000 0.485 178 E N 0.178 120.375 120.200 -0.006 0.000 2.015 178 E HA -0.226 4.123 4.350 -0.000 0.000 0.191 178 E C 2.101 178.600 176.600 -0.168 0.000 0.991 178 E CA 1.626 57.962 56.400 -0.105 0.000 0.802 178 E CB -0.309 29.403 29.700 0.020 0.000 0.759 178 E HN 0.558 nan 8.360 nan 0.000 0.447 179 E N 0.636 120.779 120.200 -0.096 0.000 2.171 179 E HA -0.235 4.115 4.350 -0.000 0.000 0.197 179 E C 1.672 178.187 176.600 -0.141 0.000 0.997 179 E CA 1.381 57.722 56.400 -0.097 0.000 0.810 179 E CB -0.078 29.587 29.700 -0.060 0.000 0.738 179 E HN 0.198 nan 8.360 nan 0.000 0.467 180 D N -0.174 120.116 120.400 -0.183 0.000 2.194 180 D HA -0.071 4.569 4.640 -0.000 0.000 0.204 180 D C 1.878 178.024 176.300 -0.257 0.000 0.964 180 D CA 1.254 55.137 54.000 -0.196 0.000 0.846 180 D CB 0.162 40.863 40.800 -0.165 0.000 0.962 180 D HN 0.085 nan 8.370 nan 0.000 0.490 181 S N -0.496 114.959 115.700 -0.408 0.000 2.481 181 S HA 0.057 4.527 4.470 -0.000 0.000 0.231 181 S C 1.848 176.327 174.600 -0.201 0.000 0.996 181 S CA 0.564 58.550 58.200 -0.357 0.000 0.942 181 S CB 0.107 62.987 63.200 -0.532 0.000 0.768 181 S HN 0.285 nan 8.310 nan 0.000 0.520 182 A N 0.783 123.494 122.820 -0.181 0.000 2.308 182 A HA 0.748 5.068 4.320 -0.000 0.000 0.217 182 A C 1.004 178.505 177.584 -0.138 0.000 1.216 182 A CA 0.103 52.064 52.037 -0.127 0.000 0.864 182 A CB -0.444 18.492 19.000 -0.106 0.000 0.902 182 A HN 0.629 nan 8.150 nan 0.000 0.499 183 A N -0.329 122.403 122.820 -0.147 0.000 2.354 183 A HA 0.463 4.783 4.320 -0.000 0.000 0.269 183 A C 0.792 178.262 177.584 -0.191 0.000 1.109 183 A CA -0.277 51.662 52.037 -0.163 0.000 0.800 183 A CB 0.304 19.219 19.000 -0.142 0.000 1.045 183 A HN 0.499 nan 8.150 nan 0.000 0.489 184 Q N 0.371 119.996 119.800 -0.292 0.000 2.137 184 Q HA 0.128 4.467 4.340 -0.000 0.000 0.198 184 Q C -0.342 175.574 176.000 -0.140 0.000 0.960 184 Q CA 0.972 56.508 55.803 -0.446 0.000 0.847 184 Q CB 0.127 28.402 28.738 -0.772 0.000 0.915 184 Q HN 0.535 nan 8.270 nan 0.000 0.448 185 V N 1.528 121.357 119.914 -0.142 0.000 2.888 185 V HA 0.297 4.417 4.120 -0.000 0.000 0.309 185 V C -1.627 174.362 176.094 -0.176 0.000 1.114 185 V CA -0.999 61.220 62.300 -0.135 0.000 0.940 185 V CB 2.219 33.907 31.823 -0.224 0.000 1.021 185 V HN 0.284 nan 8.190 nan 0.000 0.426 186 D N 2.891 123.184 120.400 -0.179 0.000 2.661 186 D HA 0.749 5.389 4.640 -0.000 0.000 0.228 186 D C -0.656 175.542 176.300 -0.170 0.000 1.183 186 D CA -0.738 53.167 54.000 -0.158 0.000 0.844 186 D CB 2.060 42.790 40.800 -0.116 0.000 1.555 186 D HN 0.707 nan 8.370 nan 0.000 0.453 187 M N -0.472 119.050 119.600 -0.131 0.000 2.569 187 M HA 0.588 5.068 4.480 -0.000 0.000 0.279 187 M C -2.082 174.193 176.300 -0.042 0.000 1.253 187 M CA -0.693 54.546 55.300 -0.102 0.000 0.867 187 M CB 2.563 35.088 32.600 -0.125 0.000 1.727 187 M HN 0.261 nan 8.290 nan 0.000 0.467 188 N N 0.588 119.287 118.700 -0.001 0.000 2.284 188 N HA 0.729 5.469 4.740 -0.000 0.000 0.300 188 N C -1.740 173.790 175.510 0.033 0.000 1.047 188 N CA -0.726 52.338 53.050 0.024 0.000 0.821 188 N CB 2.988 41.497 38.487 0.038 0.000 1.337 188 N HN 0.439 nan 8.380 nan 0.000 0.482 189 V N 2.030 121.960 119.914 0.027 0.000 2.656 189 V HA 0.452 4.572 4.120 -0.000 0.000 0.307 189 V C -0.595 175.514 176.094 0.024 0.000 1.051 189 V CA -0.749 61.564 62.300 0.021 0.000 0.893 189 V CB 1.982 33.810 31.823 0.009 0.000 0.999 189 V HN 0.326 nan 8.190 nan 0.000 0.426 190 V N 3.834 123.757 119.914 0.016 0.000 2.326 190 V HA 0.778 4.898 4.120 -0.000 0.000 0.281 190 V C 0.612 176.706 176.094 -0.001 0.000 1.015 190 V CA -0.074 62.233 62.300 0.011 0.000 0.823 190 V CB 1.346 33.171 31.823 0.003 0.000 1.009 190 V HN 0.997 nan 8.190 nan 0.000 0.436 191 G N 2.863 111.661 108.800 -0.003 0.000 2.537 191 G HA2 0.759 4.718 3.960 -0.000 0.000 0.323 191 G HA3 0.759 4.718 3.960 -0.000 0.000 0.323 191 G C -0.163 174.722 174.900 -0.026 0.000 1.207 191 G CA -0.158 44.934 45.100 -0.012 0.000 0.976 191 G HN 0.684 nan 8.290 nan 0.000 0.487 192 T N -3.094 111.446 114.554 -0.023 0.000 2.919 192 T HA 0.547 4.897 4.350 -0.000 0.000 0.282 192 T C 1.631 176.328 174.700 -0.006 0.000 1.020 192 T CA 0.393 62.477 62.100 -0.026 0.000 0.994 192 T CB 1.414 70.273 68.868 -0.014 0.000 1.180 192 T HN 0.803 nan 8.240 nan 0.000 0.566 193 G N 0.449 109.271 108.800 0.037 0.000 2.422 193 G HA2 -0.137 3.823 3.960 -0.000 0.000 0.218 193 G HA3 -0.137 3.823 3.960 -0.000 0.000 0.218 193 G C 1.470 176.381 174.900 0.020 0.000 1.146 193 G CA 0.943 46.076 45.100 0.055 0.000 0.769 193 G HN 1.096 nan 8.290 nan 0.000 0.547 194 S N -0.432 115.288 115.700 0.033 0.000 2.710 194 S HA 0.415 4.885 4.470 -0.000 0.000 0.224 194 S C 1.686 176.288 174.600 0.003 0.000 0.948 194 S CA 0.764 58.975 58.200 0.019 0.000 0.949 194 S CB -0.178 63.040 63.200 0.030 0.000 0.778 194 S HN 1.508 nan 8.310 nan 0.000 0.498 195 G N 1.482 110.279 108.800 -0.005 0.000 2.199 195 G HA2 -0.251 3.708 3.960 -0.000 0.000 0.254 195 G HA3 -0.251 3.708 3.960 -0.000 0.000 0.254 195 G C 0.306 175.203 174.900 -0.005 0.000 0.982 195 G CA 0.012 45.106 45.100 -0.009 0.000 0.632 195 G HN 0.607 nan 8.290 nan 0.000 0.529 196 R N -0.371 120.128 120.500 -0.002 0.000 2.574 196 R HA 0.722 5.062 4.340 -0.000 0.000 0.266 196 R C 0.233 176.531 176.300 -0.004 0.000 1.157 196 R CA -0.278 55.822 56.100 -0.001 0.000 1.187 196 R CB 0.449 30.751 30.300 0.002 0.000 1.179 196 R HN 0.276 nan 8.270 nan 0.000 0.600 197 L N -0.585 120.637 121.223 -0.003 0.000 2.342 197 L HA 0.280 4.619 4.340 -0.000 0.000 0.271 197 L C 0.963 177.829 176.870 -0.006 0.000 1.008 197 L CA -0.203 54.635 54.840 -0.004 0.000 0.818 197 L CB 2.026 44.085 42.059 0.001 0.000 1.296 197 L HN 0.631 nan 8.230 nan 0.000 0.427 198 S N 0.240 115.934 115.700 -0.009 0.000 2.564 198 S HA 0.229 4.698 4.470 -0.000 0.000 0.231 198 S C -0.085 174.508 174.600 -0.013 0.000 1.067 198 S CA 0.066 58.258 58.200 -0.013 0.000 0.908 198 S CB 0.466 63.654 63.200 -0.020 0.000 0.809 198 S HN 0.724 nan 8.310 nan 0.000 0.491 199 E N -0.120 120.075 120.200 -0.008 0.000 2.400 199 E HA 0.467 4.817 4.350 -0.000 0.000 0.285 199 E C -2.049 174.556 176.600 0.008 0.000 1.005 199 E CA -0.485 55.910 56.400 -0.008 0.000 0.816 199 E CB 2.100 31.790 29.700 -0.016 0.000 1.220 199 E HN 0.063 nan 8.360 nan 0.000 0.426 200 V N 3.924 123.848 119.914 0.017 0.000 2.711 200 V HA 0.522 4.642 4.120 -0.000 0.000 0.304 200 V C -2.109 174.046 176.094 0.103 0.000 1.097 200 V CA -0.273 62.056 62.300 0.048 0.000 0.906 200 V CB 1.749 33.594 31.823 0.036 0.000 1.015 200 V HN 0.855 nan 8.190 nan 0.000 0.427 201 H N 3.993 123.059 119.070 -0.006 0.000 2.744 201 H HA 0.678 5.233 4.556 -0.001 0.000 0.339 201 H C -0.982 174.337 175.328 -0.015 0.000 1.004 201 H CA -0.391 55.658 56.048 0.002 0.000 1.257 201 H CB 1.830 31.591 29.762 -0.001 0.000 1.552 201 H HN 0.770 nan 8.280 nan 0.000 0.522 202 T N 6.070 120.679 114.554 0.091 0.000 2.792 202 T HA 0.366 4.716 4.350 -0.000 0.000 0.280 202 T C -0.327 174.319 174.700 -0.089 0.000 0.990 202 T CA -0.683 61.357 62.100 -0.099 0.000 0.960 202 T CB 1.163 69.936 68.868 -0.158 0.000 0.939 202 T HN 0.466 nan 8.240 nan 0.000 0.439 203 M N 2.288 121.786 119.600 -0.170 0.000 2.197 203 M HA 0.505 4.985 4.480 -0.000 0.000 0.301 203 M C 0.525 176.854 176.300 0.049 0.000 0.987 203 M CA -0.547 54.715 55.300 -0.064 0.000 0.921 203 M CB 2.075 34.557 32.600 -0.196 0.000 1.569 203 M HN 0.722 nan 8.290 nan 0.000 0.431 204 G N 1.833 110.782 108.800 0.249 0.000 2.380 204 G HA2 0.403 4.363 3.960 -0.000 0.000 0.262 204 G HA3 0.403 4.363 3.960 -0.000 0.000 0.262 204 G C -0.344 174.650 174.900 0.157 0.000 1.243 204 G CA -0.453 44.817 45.100 0.282 0.000 0.865 204 G HN 0.643 nan 8.290 nan 0.000 0.513 205 E N 2.178 122.474 120.200 0.158 0.000 2.206 205 E HA 0.150 4.499 4.350 -0.000 0.000 0.244 205 E C 0.299 177.037 176.600 0.229 0.000 1.055 205 E CA -0.361 56.117 56.400 0.129 0.000 0.970 205 E CB 0.391 30.131 29.700 0.067 0.000 1.256 205 E HN 0.829 nan 8.360 nan 0.000 0.456 206 E N 0.177 120.464 120.200 0.144 0.000 3.413 206 E HA -0.232 4.118 4.350 -0.000 0.000 0.300 206 E C -0.935 175.612 176.600 -0.088 0.000 0.891 206 E CA 0.775 57.200 56.400 0.041 0.000 1.050 206 E CB -0.873 28.835 29.700 0.014 0.000 1.534 206 E HN 0.386 nan 8.360 nan 0.000 0.436 207 Y N -0.492 119.833 120.300 0.041 0.000 2.524 207 Y HA 0.417 4.967 4.550 -0.001 0.000 0.347 207 Y C 0.474 176.429 175.900 0.091 0.000 1.005 207 Y CA -0.288 57.845 58.100 0.054 0.000 1.025 207 Y CB 1.816 40.312 38.460 0.060 0.000 1.275 207 Y HN 0.001 nan 8.280 nan 0.000 0.460 208 S N 2.012 117.824 115.700 0.186 0.000 2.718 208 S HA 0.904 5.374 4.470 -0.000 0.000 0.300 208 S C -0.999 173.706 174.600 0.175 0.000 1.117 208 S CA -0.601 57.642 58.200 0.071 0.000 1.002 208 S CB 1.550 64.710 63.200 -0.068 0.000 1.092 208 S HN 0.524 nan 8.310 nan 0.000 0.542 209 F N -1.801 118.175 119.950 0.045 0.000 2.664 209 F HA 0.809 5.336 4.527 -0.001 0.000 0.317 209 F C -0.247 175.566 175.800 0.022 0.000 1.108 209 F CA -0.939 57.081 58.000 0.034 0.000 0.957 209 F CB 0.937 39.951 39.000 0.024 0.000 1.365 209 F HN 0.764 nan 8.300 nan 0.000 0.475 210 T N -2.183 112.495 114.554 0.207 0.000 2.927 210 T HA 0.268 4.618 4.350 -0.000 0.000 0.281 210 T C 0.802 175.609 174.700 0.179 0.000 0.998 210 T CA -0.400 61.758 62.100 0.097 0.000 1.019 210 T CB 1.780 70.694 68.868 0.077 0.000 1.061 210 T HN 1.077 nan 8.240 nan 0.000 0.518 211 K N 0.568 121.023 120.400 0.091 0.000 2.103 211 K HA -0.200 4.119 4.320 -0.000 0.000 0.207 211 K C 1.234 177.899 176.600 0.107 0.000 1.048 211 K CA 1.932 58.284 56.287 0.108 0.000 0.930 211 K CB -0.315 32.217 32.500 0.053 0.000 0.716 211 K HN 0.636 nan 8.250 nan 0.000 0.444 212 D N 0.857 121.306 120.400 0.081 0.000 2.144 212 D HA -0.128 4.512 4.640 -0.000 0.000 0.200 212 D C 1.722 178.061 176.300 0.065 0.000 0.978 212 D CA 1.150 55.186 54.000 0.060 0.000 0.833 212 D CB 0.003 40.828 40.800 0.042 0.000 0.961 212 D HN 0.438 nan 8.370 nan 0.000 0.470 213 E N 0.638 120.896 120.200 0.097 0.000 2.110 213 E HA -0.109 4.240 4.350 -0.000 0.000 0.193 213 E C 2.260 178.883 176.600 0.039 0.000 0.988 213 E CA 0.164 56.608 56.400 0.073 0.000 0.804 213 E CB -0.032 29.737 29.700 0.115 0.000 0.745 213 E HN 0.200 nan 8.360 nan 0.000 0.458 214 L N 0.975 122.261 121.223 0.105 0.000 1.989 214 L HA -0.219 4.121 4.340 -0.000 0.000 0.211 214 L C 2.121 179.001 176.870 0.016 0.000 1.071 214 L CA 1.130 55.996 54.840 0.042 0.000 0.749 214 L CB -0.153 42.018 42.059 0.187 0.000 0.890 214 L HN 0.161 nan 8.230 nan 0.000 0.431 215 I N 0.291 120.885 120.570 0.040 0.000 2.208 215 I HA -0.332 3.838 4.170 -0.000 0.000 0.245 215 I C 2.538 178.656 176.117 0.003 0.000 1.097 215 I CA 1.566 62.878 61.300 0.021 0.000 1.363 215 I CB -1.288 36.727 38.000 0.025 0.000 1.051 215 I HN 0.353 nan 8.210 nan 0.000 0.413 216 K N 0.081 120.482 120.400 0.002 0.000 2.063 216 K HA -0.151 4.168 4.320 -0.000 0.000 0.208 216 K C 2.209 178.793 176.600 -0.026 0.000 1.048 216 K CA 1.469 57.749 56.287 -0.011 0.000 0.928 216 K CB -0.106 32.389 32.500 -0.009 0.000 0.713 216 K HN 0.280 nan 8.250 nan 0.000 0.442 217 M N 0.102 119.677 119.600 -0.041 0.000 2.156 217 M HA -0.136 4.343 4.480 -0.000 0.000 0.264 217 M C 2.177 178.449 176.300 -0.047 0.000 1.067 217 M CA 0.996 56.260 55.300 -0.061 0.000 1.131 217 M CB -0.214 32.322 32.600 -0.107 0.000 1.368 217 M HN 0.107 nan 8.290 nan 0.000 0.416 218 L N 0.721 121.923 121.223 -0.034 0.000 2.131 218 L HA -0.191 4.148 4.340 -0.000 0.000 0.210 218 L C 1.635 178.494 176.870 -0.018 0.000 1.092 218 L CA 1.929 56.756 54.840 -0.021 0.000 0.759 218 L CB -0.644 41.411 42.059 -0.007 0.000 0.903 218 L HN 0.186 nan 8.230 nan 0.000 0.435 219 D N -0.736 119.653 120.400 -0.018 0.000 2.103 219 D HA -0.153 4.487 4.640 -0.000 0.000 0.199 219 D C 2.127 178.413 176.300 -0.024 0.000 0.978 219 D CA 1.255 55.245 54.000 -0.017 0.000 0.829 219 D CB -0.184 40.607 40.800 -0.014 0.000 0.981 219 D HN 0.296 nan 8.370 nan 0.000 0.464 220 L N 1.025 122.231 121.223 -0.028 0.000 2.083 220 L HA -0.048 4.291 4.340 -0.000 0.000 0.209 220 L C 2.068 178.916 176.870 -0.035 0.000 1.083 220 L CA 1.514 56.334 54.840 -0.034 0.000 0.752 220 L CB -0.830 41.206 42.059 -0.038 0.000 0.899 220 L HN -0.049 nan 8.230 nan 0.000 0.433 221 A N -1.235 121.566 122.820 -0.033 0.000 1.873 221 A HA -0.248 4.072 4.320 -0.000 0.000 0.215 221 A C 2.208 179.777 177.584 -0.025 0.000 1.186 221 A CA 1.665 53.685 52.037 -0.028 0.000 0.616 221 A CB -0.606 18.380 19.000 -0.023 0.000 0.823 221 A HN 0.604 nan 8.150 nan 0.000 0.442 222 Q N -0.592 119.195 119.800 -0.022 0.000 2.234 222 Q HA -0.188 4.152 4.340 -0.000 0.000 0.206 222 Q C 1.997 177.980 176.000 -0.029 0.000 0.980 222 Q CA 1.658 57.448 55.803 -0.021 0.000 0.869 222 Q CB -0.126 28.601 28.738 -0.017 0.000 0.912 222 Q HN 0.655 nan 8.270 nan 0.000 0.436 223 K N -0.553 119.827 120.400 -0.033 0.000 2.062 223 K HA -0.073 4.246 4.320 -0.000 0.000 0.205 223 K C 2.067 178.638 176.600 -0.048 0.000 1.051 223 K CA 1.093 57.357 56.287 -0.039 0.000 0.941 223 K CB -0.238 32.239 32.500 -0.037 0.000 0.719 223 K HN 0.253 nan 8.250 nan 0.000 0.440 224 G N 1.598 110.367 108.800 -0.051 0.000 2.418 224 G HA2 -0.218 3.742 3.960 -0.000 0.000 0.217 224 G HA3 -0.218 3.742 3.960 -0.000 0.000 0.217 224 G C 1.388 176.250 174.900 -0.063 0.000 1.158 224 G CA 0.611 45.669 45.100 -0.069 0.000 0.771 224 G HN 0.066 nan 8.290 nan 0.000 0.545 225 I N 1.496 122.043 120.570 -0.038 0.000 2.264 225 I HA -0.145 4.024 4.170 -0.000 0.000 0.248 225 I C 2.341 178.436 176.117 -0.037 0.000 1.111 225 I CA 0.902 62.188 61.300 -0.024 0.000 1.382 225 I CB -0.974 37.018 38.000 -0.014 0.000 1.060 225 I HN 0.188 nan 8.210 nan 0.000 0.418 226 N N 0.884 119.556 118.700 -0.046 0.000 2.270 226 N HA -0.158 4.581 4.740 -0.000 0.000 0.181 226 N C 1.697 177.166 175.510 -0.068 0.000 1.016 226 N CA 0.933 53.948 53.050 -0.058 0.000 0.870 226 N CB 0.236 38.691 38.487 -0.053 0.000 0.979 226 N HN 0.478 nan 8.380 nan 0.000 0.431 227 E N 0.461 120.622 120.200 -0.066 0.000 2.072 227 E HA -0.081 4.269 4.350 -0.000 0.000 0.191 227 E C 2.092 178.651 176.600 -0.067 0.000 0.985 227 E CA 0.653 57.011 56.400 -0.071 0.000 0.801 227 E CB -0.002 29.651 29.700 -0.080 0.000 0.750 227 E HN 0.314 nan 8.360 nan 0.000 0.452 228 L N 0.733 121.918 121.223 -0.063 0.000 2.141 228 L HA -0.141 4.199 4.340 -0.000 0.000 0.209 228 L C 2.344 179.218 176.870 0.007 0.000 1.094 228 L CA 0.822 55.647 54.840 -0.024 0.000 0.763 228 L CB -0.259 41.805 42.059 0.008 0.000 0.908 228 L HN 0.174 nan 8.230 nan 0.000 0.437 229 I N -0.714 119.834 120.570 -0.035 0.000 2.761 229 I HA -0.148 4.022 4.170 -0.000 0.000 0.261 229 I C 2.299 178.307 176.117 -0.180 0.000 1.198 229 I CA 0.529 61.773 61.300 -0.093 0.000 1.482 229 I CB -0.189 37.733 38.000 -0.130 0.000 1.100 229 I HN 0.250 nan 8.210 nan 0.000 0.445 230 E N 0.958 121.083 120.200 -0.125 0.000 2.152 230 E HA -0.096 4.254 4.350 -0.000 0.000 0.192 230 E C 2.341 178.893 176.600 -0.081 0.000 0.983 230 E CA 0.892 57.215 56.400 -0.130 0.000 0.818 230 E CB -0.123 29.521 29.700 -0.092 0.000 0.758 230 E HN 0.482 nan 8.360 nan 0.000 0.467 231 L N 0.626 121.831 121.223 -0.029 0.000 2.005 231 L HA -0.216 4.124 4.340 -0.000 0.000 0.207 231 L C 2.607 179.531 176.870 0.090 0.000 1.072 231 L CA 1.291 56.147 54.840 0.026 0.000 0.744 231 L CB -0.489 41.599 42.059 0.048 0.000 0.895 231 L HN 0.114 nan 8.230 nan 0.000 0.433 232 Q N 0.071 119.962 119.800 0.151 0.000 2.152 232 Q HA -0.269 4.071 4.340 -0.000 0.000 0.206 232 Q C 2.196 178.446 176.000 0.417 0.000 0.985 232 Q CA 1.604 57.631 55.803 0.374 0.000 0.863 232 Q CB -0.160 28.914 28.738 0.560 0.000 0.904 232 Q HN 0.432 nan 8.270 nan 0.000 0.422 233 K N 0.847 121.247 120.400 0.001 0.000 2.152 233 K HA -0.139 4.181 4.320 -0.000 0.000 0.206 233 K C 1.765 178.425 176.600 0.100 0.000 1.048 233 K CA 0.988 57.216 56.287 -0.098 0.000 0.933 233 K CB -0.012 32.241 32.500 -0.412 0.000 0.721 233 K HN 0.118 nan 8.250 nan 0.000 0.447 234 K N 0.627 121.062 120.400 0.058 0.000 2.519 234 K HA -0.067 4.253 4.320 -0.000 0.000 0.196 234 K C 1.428 178.046 176.600 0.030 0.000 1.041 234 K CA 0.648 56.956 56.287 0.035 0.000 0.954 234 K CB 0.054 32.565 32.500 0.018 0.000 0.774 234 K HN 0.168 nan 8.250 nan 0.000 0.480 235 L N -0.407 120.850 121.223 0.057 0.000 2.607 235 L HA 0.135 4.474 4.340 -0.000 0.000 0.228 235 L C -0.112 176.457 176.870 -0.502 0.000 1.123 235 L CA -0.066 54.660 54.840 -0.189 0.000 0.890 235 L CB 0.142 42.063 42.059 -0.230 0.000 1.103 235 L HN 0.028 nan 8.230 nan 0.000 0.468 236 Y N -1.724 118.679 120.300 0.171 0.000 2.605 236 Y HA 0.557 5.107 4.550 -0.001 0.000 0.343 236 Y C -0.308 175.602 175.900 0.018 0.000 1.036 236 Y CA -1.062 57.112 58.100 0.123 0.000 1.065 236 Y CB 2.064 40.615 38.460 0.151 0.000 1.288 236 Y HN -0.503 nan 8.280 nan 0.000 0.481 237 V N 3.778 123.762 119.914 0.118 0.000 2.447 237 V HA 0.465 4.584 4.120 -0.000 0.000 0.292 237 V C -0.714 175.348 176.094 -0.054 0.000 1.021 237 V CA -0.620 61.693 62.300 0.021 0.000 0.850 237 V CB 1.045 32.885 31.823 0.028 0.000 1.005 237 V HN 0.523 nan 8.190 nan 0.000 0.426 238 I N 4.390 124.863 120.570 -0.162 0.000 2.603 238 I HA 0.694 4.864 4.170 -0.000 0.000 0.300 238 I C -0.450 175.580 176.117 -0.146 0.000 1.017 238 I CA -0.508 60.611 61.300 -0.301 0.000 1.098 238 I CB 2.113 39.724 38.000 -0.650 0.000 1.279 238 I HN 0.664 nan 8.210 nan 0.000 0.437 239 Q N 4.469 124.213 119.800 -0.093 0.000 2.313 239 Q HA 0.193 4.533 4.340 -0.000 0.000 0.255 239 Q C -1.130 174.872 176.000 0.003 0.000 0.944 239 Q CA -0.517 55.267 55.803 -0.032 0.000 0.881 239 Q CB 1.479 30.211 28.738 -0.011 0.000 1.375 239 Q HN 0.671 nan 8.270 nan 0.000 0.422 240 D N 3.111 123.519 120.400 0.014 0.000 2.689 240 D HA -0.196 4.444 4.640 -0.000 0.000 0.237 240 D C 0.767 177.105 176.300 0.062 0.000 1.148 240 D CA 2.691 56.712 54.000 0.035 0.000 0.656 240 D CB -1.092 39.726 40.800 0.030 0.000 1.050 240 D HN 1.243 nan 8.370 nan 0.000 0.426 241 G N -0.393 108.464 108.800 0.094 0.000 2.184 241 G HA2 -0.362 3.598 3.960 -0.000 0.000 0.264 241 G HA3 -0.362 3.598 3.960 -0.000 0.000 0.264 241 G C 0.276 175.326 174.900 0.250 0.000 0.975 241 G CA 0.685 45.895 45.100 0.183 0.000 0.642 241 G HN 0.561 nan 8.290 nan 0.000 0.536 242 K N -0.395 120.105 120.400 0.165 0.000 2.213 242 K HA 0.473 4.792 4.320 -0.000 0.000 0.270 242 K C -0.904 175.820 176.600 0.207 0.000 1.002 242 K CA -0.646 55.749 56.287 0.180 0.000 0.868 242 K CB 1.141 33.700 32.500 0.099 0.000 1.093 242 K HN 0.134 nan 8.250 nan 0.000 0.454 243 W N 2.074 123.384 121.300 0.017 0.000 2.478 243 W HA 0.311 4.971 4.660 -0.001 0.000 0.318 243 W C 0.212 176.810 176.519 0.131 0.000 1.062 243 W CA -0.425 56.962 57.345 0.070 0.000 1.210 243 W CB 1.267 30.726 29.460 -0.003 0.000 1.325 243 W HN 0.335 nan 8.180 nan 0.000 0.496 244 E N 1.941 122.336 120.200 0.325 0.000 2.343 244 E HA 0.442 4.791 4.350 -0.000 0.000 0.270 244 E C -0.504 176.254 176.600 0.264 0.000 0.895 244 E CA -1.326 55.228 56.400 0.256 0.000 0.767 244 E CB 2.140 31.932 29.700 0.153 0.000 1.248 244 E HN 0.364 nan 8.360 nan 0.000 0.440 245 R N 0.394 120.998 120.500 0.173 0.000 2.539 245 R HA 0.283 4.622 4.340 -0.000 0.000 0.275 245 R C 0.930 177.223 176.300 -0.012 0.000 1.077 245 R CA -0.183 55.930 56.100 0.022 0.000 1.097 245 R CB 0.624 30.919 30.300 -0.009 0.000 1.018 245 R HN 0.583 nan 8.270 nan 0.000 0.483 246 S N 0.601 116.249 115.700 -0.087 0.000 2.646 246 S HA 0.104 4.573 4.470 -0.000 0.000 0.273 246 S C 0.593 175.169 174.600 -0.040 0.000 1.168 246 S CA -0.665 57.511 58.200 -0.042 0.000 1.013 246 S CB 0.876 64.048 63.200 -0.047 0.000 1.098 246 S HN 0.572 nan 8.310 nan 0.000 0.544 247 E N -0.021 120.165 120.200 -0.023 0.000 2.489 247 E HA 0.282 4.631 4.350 -0.000 0.000 0.193 247 E C -0.029 176.560 176.600 -0.018 0.000 1.057 247 E CA -0.022 56.369 56.400 -0.015 0.000 0.866 247 E CB -0.365 29.332 29.700 -0.005 0.000 0.916 247 E HN 0.498 nan 8.360 nan 0.000 0.500 248 L N 1.147 122.353 121.223 -0.029 0.000 2.397 248 L HA 0.110 4.450 4.340 -0.000 0.000 0.271 248 L C 1.525 178.383 176.870 -0.020 0.000 1.148 248 L CA -0.069 54.759 54.840 -0.019 0.000 0.825 248 L CB 0.740 42.789 42.059 -0.018 0.000 1.117 248 L HN -0.253 nan 8.230 nan 0.000 0.456 249 K N 1.500 121.901 120.400 0.002 0.000 2.370 249 K HA 0.194 4.514 4.320 -0.000 0.000 0.194 249 K C 0.045 176.664 176.600 0.033 0.000 1.070 249 K CA 0.339 56.636 56.287 0.016 0.000 0.998 249 K CB 0.898 33.413 32.500 0.024 0.000 0.911 249 K HN 0.624 nan 8.250 nan 0.000 0.533 250 E N 0.071 120.288 120.200 0.029 0.000 2.408 250 E HA 0.438 4.788 4.350 -0.000 0.000 0.275 250 E C -1.593 175.027 176.600 0.033 0.000 0.935 250 E CA -0.701 55.723 56.400 0.040 0.000 0.775 250 E CB 2.265 31.993 29.700 0.046 0.000 1.277 250 E HN -0.265 nan 8.360 nan 0.000 0.455 251 V N 1.901 121.840 119.914 0.043 0.000 3.012 251 V HA 0.611 4.730 4.120 -0.000 0.000 0.307 251 V C -0.958 175.163 176.094 0.044 0.000 1.166 251 V CA -0.322 62.002 62.300 0.040 0.000 0.974 251 V CB 2.095 33.949 31.823 0.051 0.000 1.040 251 V HN 0.838 nan 8.190 nan 0.000 0.428 252 S N 1.761 117.480 115.700 0.032 0.000 2.607 252 S HA 0.789 5.258 4.470 -0.000 0.000 0.273 252 S C -0.481 174.127 174.600 0.013 0.000 1.148 252 S CA -0.236 57.982 58.200 0.029 0.000 0.833 252 S CB 1.978 65.194 63.200 0.027 0.000 1.130 252 S HN 1.284 nan 8.310 nan 0.000 0.470 253 S N -0.010 115.692 115.700 0.003 0.000 2.632 253 S HA 0.394 4.864 4.470 -0.000 0.000 0.271 253 S C 1.056 175.649 174.600 -0.012 0.000 1.260 253 S CA 0.149 58.341 58.200 -0.014 0.000 1.010 253 S CB 0.898 64.076 63.200 -0.036 0.000 0.965 253 S HN 1.126 nan 8.310 nan 0.000 0.534 254 T N 1.031 115.575 114.554 -0.017 0.000 2.995 254 T HA 0.096 4.445 4.350 -0.000 0.000 0.269 254 T C 0.689 175.380 174.700 -0.016 0.000 1.091 254 T CA 1.319 63.411 62.100 -0.014 0.000 1.128 254 T CB -1.322 67.536 68.868 -0.016 0.000 0.891 254 T HN 0.972 nan 8.240 nan 0.000 0.492 255 T N 0.000 114.540 114.554 -0.024 0.000 3.816 255 T HA 0.000 4.350 4.350 -0.000 0.000 0.228 255 T CA 0.000 62.084 62.100 -0.027 0.000 1.349 255 T CB 0.000 68.855 68.868 -0.021 0.000 0.612 255 T HN 0.000 nan 8.240 nan 0.000 0.658