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 3fih_1_C DATA FIRST_RESID 1 DATA SEQUENCE GQKVHPNGIR LGIVKPWNST WFANTKEFAD NLDSDFKVRQ YLTKELAKAS DATA SEQUENCE VSRIVIERPA KSIRVTIHTA RPGIVIGKKG EDVEKLRKVV ADIAGVPAQI DATA SEQUENCE NIAEVRKPEL DAKLVADSIT SQLERRVMFR RAMKRAVQNA MRLGAKGIKV DATA SEQUENCE EVSGRLGGAE IARTEWYREG RVPLHTLRAD IDYNTSEAHT TYGVIGVKVW DATA SEQUENCE IFKGEI 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 1 G C 0.000 174.903 174.900 0.005 0.000 0.946 1 G CA 0.000 45.105 45.100 0.007 0.000 0.502 2 Q N 0.477 120.276 119.800 -0.002 0.000 2.368 2 Q HA 0.559 4.899 4.340 -0.000 0.000 0.263 2 Q C -0.717 175.277 176.000 -0.010 0.000 1.009 2 Q CA -0.451 55.350 55.803 -0.005 0.000 0.818 2 Q CB 2.291 31.025 28.738 -0.008 0.000 1.239 2 Q HN 0.419 nan 8.270 nan 0.000 0.464 3 K N 0.864 121.260 120.400 -0.006 0.000 2.466 3 K HA 0.749 5.069 4.320 -0.000 0.000 0.260 3 K C -1.484 175.111 176.600 -0.008 0.000 1.011 3 K CA -1.004 55.276 56.287 -0.012 0.000 0.871 3 K CB 2.709 35.208 32.500 -0.002 0.000 1.404 3 K HN 0.284 nan 8.250 nan 0.000 0.450 4 V N 1.139 121.043 119.914 -0.017 0.000 2.808 4 V HA 0.230 4.349 4.120 -0.000 0.000 0.308 4 V C -1.178 174.914 176.094 -0.002 0.000 1.099 4 V CA -0.644 61.657 62.300 0.002 0.000 0.920 4 V CB 1.702 33.518 31.823 -0.012 0.000 1.014 4 V HN 0.785 nan 8.190 nan 0.000 0.425 5 H N 7.992 127.042 119.070 -0.033 0.000 3.026 5 H HA 0.283 4.839 4.556 -0.000 0.000 0.289 5 H C -2.070 173.217 175.328 -0.068 0.000 1.022 5 H CA -0.977 55.044 56.048 -0.045 0.000 1.477 5 H CB 2.006 31.767 29.762 -0.001 0.000 1.510 5 H HN 0.504 nan 8.280 nan 0.000 0.535 6 P HA -0.110 nan 4.420 nan 0.000 0.217 6 P C 0.811 178.147 177.300 0.061 0.000 1.151 6 P CA 1.187 64.217 63.100 -0.116 0.000 0.828 6 P CB 0.368 31.868 31.700 -0.333 0.000 0.788 7 N N -1.266 117.575 118.700 0.234 0.000 2.299 7 N HA 0.043 4.783 4.740 -0.000 0.000 0.187 7 N C 1.667 177.267 175.510 0.150 0.000 1.099 7 N CA 0.704 53.875 53.050 0.202 0.000 0.867 7 N CB -1.494 37.129 38.487 0.226 0.000 0.974 7 N HN -0.023 nan 8.380 nan 0.000 0.477 8 G N 0.650 109.592 108.800 0.236 0.000 2.534 8 G HA2 -0.038 3.922 3.960 -0.000 0.000 0.217 8 G HA3 -0.038 3.922 3.960 -0.000 0.000 0.217 8 G C 1.324 176.254 174.900 0.050 0.000 1.128 8 G CA 0.470 45.609 45.100 0.065 0.000 0.784 8 G HN 0.354 nan 8.290 nan 0.000 0.542 9 I N -0.172 120.432 120.570 0.058 0.000 2.163 9 I HA -0.045 4.125 4.170 -0.000 0.000 0.240 9 I C 2.375 178.497 176.117 0.009 0.000 1.081 9 I CA 0.926 62.244 61.300 0.029 0.000 1.353 9 I CB -0.106 37.904 38.000 0.016 0.000 1.054 9 I HN -0.014 nan 8.210 nan 0.000 0.407 10 R N 1.052 121.547 120.500 -0.008 0.000 2.480 10 R HA 0.288 4.627 4.340 -0.000 0.000 0.277 10 R C -0.180 176.064 176.300 -0.093 0.000 1.008 10 R CA -0.266 55.816 56.100 -0.031 0.000 1.090 10 R CB -0.181 30.109 30.300 -0.017 0.000 1.234 10 R HN 0.283 nan 8.270 nan 0.000 0.549 11 L N 0.488 121.634 121.223 -0.129 0.000 2.559 11 L HA -0.024 4.315 4.340 -0.000 0.000 0.274 11 L C 1.488 178.253 176.870 -0.175 0.000 1.205 11 L CA 0.885 55.557 54.840 -0.280 0.000 0.907 11 L CB 0.199 42.147 42.059 -0.185 0.000 1.153 11 L HN 0.497 nan 8.230 nan 0.000 0.490 12 G N 2.605 111.222 108.800 -0.304 0.000 2.253 12 G HA2 -0.308 3.652 3.960 -0.000 0.000 0.251 12 G HA3 -0.308 3.652 3.960 -0.000 0.000 0.251 12 G C 0.810 175.683 174.900 -0.046 0.000 0.998 12 G CA 0.487 45.534 45.100 -0.089 0.000 0.621 12 G HN 0.601 nan 8.290 nan 0.000 0.524 13 I N 0.267 120.803 120.570 -0.057 0.000 2.296 13 I HA 0.083 4.253 4.170 -0.000 0.000 0.242 13 I C 2.309 178.401 176.117 -0.043 0.000 1.087 13 I CA 2.111 63.394 61.300 -0.028 0.000 1.393 13 I CB 0.025 38.015 38.000 -0.016 0.000 1.093 13 I HN 0.517 nan 8.210 nan 0.000 0.421 14 V N -4.863 115.005 119.914 -0.077 0.000 3.406 14 V HA 0.263 4.383 4.120 -0.000 0.000 0.266 14 V C 0.152 176.170 176.094 -0.126 0.000 1.697 14 V CA -0.576 61.680 62.300 -0.073 0.000 1.046 14 V CB -0.204 31.599 31.823 -0.034 0.000 0.879 14 V HN -0.028 nan 8.190 nan 0.000 0.399 15 K N 3.472 123.757 120.400 -0.191 0.000 2.201 15 K HA 0.605 4.925 4.320 -0.000 0.000 0.278 15 K C -2.652 173.675 176.600 -0.456 0.000 1.027 15 K CA -1.550 54.585 56.287 -0.252 0.000 0.909 15 K CB 2.115 34.479 32.500 -0.227 0.000 1.062 15 K HN 0.304 nan 8.250 nan 0.000 0.465 16 P HA 0.378 nan 4.420 nan 0.000 0.301 16 P C -0.483 176.444 177.300 -0.622 0.000 1.309 16 P CA -0.647 62.135 63.100 -0.530 0.000 0.782 16 P CB 1.046 32.628 31.700 -0.196 0.000 1.282 17 W N -0.764 120.505 121.300 -0.052 0.000 2.576 17 W HA 0.279 4.939 4.660 -0.000 0.000 0.360 17 W C 0.816 177.290 176.519 -0.074 0.000 1.109 17 W CA -0.412 56.885 57.345 -0.080 0.000 1.237 17 W CB 0.591 29.975 29.460 -0.127 0.000 1.369 17 W HN 0.261 nan 8.180 nan 0.000 0.609 18 N N 0.130 118.913 118.700 0.138 0.000 2.280 18 N HA -0.006 4.734 4.740 -0.000 0.000 0.192 18 N C 0.147 175.660 175.510 0.004 0.000 1.109 18 N CA 0.335 53.427 53.050 0.070 0.000 0.855 18 N CB 0.453 38.985 38.487 0.075 0.000 0.974 18 N HN 0.120 nan 8.380 nan 0.000 0.482 19 S N -0.121 115.496 115.700 -0.139 0.000 2.740 19 S HA 0.154 4.624 4.470 -0.000 0.000 0.244 19 S C -0.086 173.888 174.600 -1.043 0.000 1.101 19 S CA -0.472 57.376 58.200 -0.587 0.000 1.123 19 S CB 0.687 63.449 63.200 -0.730 0.000 1.012 19 S HN 0.007 nan 8.310 nan 0.000 0.491 20 T N 4.875 119.225 114.554 -0.340 0.000 2.737 20 T HA 0.428 4.778 4.350 -0.000 0.000 0.296 20 T C -0.482 174.267 174.700 0.082 0.000 0.922 20 T CA -0.264 61.753 62.100 -0.139 0.000 1.079 20 T CB -0.120 68.832 68.868 0.141 0.000 0.892 20 T HN 0.615 nan 8.240 nan 0.000 0.514 21 W N 2.535 123.894 121.300 0.099 0.000 4.048 21 W HA 0.205 4.865 4.660 -0.000 0.000 0.267 21 W C -2.153 174.455 176.519 0.149 0.000 1.213 21 W CA -1.801 55.614 57.345 0.117 0.000 1.205 21 W CB -0.621 28.886 29.460 0.079 0.000 1.175 21 W HN 0.476 nan 8.180 nan 0.000 0.567 22 F N 3.060 123.225 119.950 0.358 0.000 2.371 22 F HA 0.779 5.306 4.527 -0.000 0.000 0.329 22 F C 0.262 176.249 175.800 0.312 0.000 1.107 22 F CA 1.034 59.193 58.000 0.265 0.000 1.137 22 F CB 1.294 40.379 39.000 0.141 0.000 1.214 22 F HN 0.696 nan 8.300 nan 0.000 0.536 23 A N 3.827 126.599 122.820 -0.080 0.000 2.483 23 A HA 0.470 4.789 4.320 -0.000 0.000 0.294 23 A C -1.733 175.577 177.584 -0.457 0.000 1.077 23 A CA -1.006 51.043 52.037 0.020 0.000 0.633 23 A CB 1.050 20.269 19.000 0.365 0.000 1.318 23 A HN 0.685 nan 8.150 nan 0.000 0.455 24 N N -0.805 117.600 118.700 -0.493 0.000 2.545 24 N HA 0.450 5.190 4.740 -0.000 0.000 0.289 24 N C 1.011 175.909 175.510 -1.020 0.000 1.279 24 N CA 0.269 52.884 53.050 -0.725 0.000 0.824 24 N CB 1.656 39.963 38.487 -0.300 0.000 1.395 24 N HN 0.885 nan 8.380 nan 0.000 0.526 25 T N -1.847 112.235 114.554 -0.786 0.000 2.929 25 T HA -0.048 4.301 4.350 -0.000 0.000 0.271 25 T C 1.170 175.795 174.700 -0.125 0.000 1.085 25 T CA 1.179 63.021 62.100 -0.430 0.000 1.125 25 T CB -0.006 68.740 68.868 -0.202 0.000 0.874 25 T HN 0.400 nan 8.240 nan 0.000 0.494 26 K N 1.174 121.503 120.400 -0.120 0.000 2.062 26 K HA -0.024 4.296 4.320 -0.000 0.000 0.205 26 K C 2.319 178.932 176.600 0.021 0.000 1.051 26 K CA 1.660 57.928 56.287 -0.033 0.000 0.941 26 K CB -0.018 32.459 32.500 -0.038 0.000 0.719 26 K HN 0.736 nan 8.250 nan 0.000 0.440 27 E N -0.540 119.677 120.200 0.027 0.000 2.465 27 E HA 0.068 4.418 4.350 -0.000 0.000 0.209 27 E C 1.331 178.063 176.600 0.219 0.000 0.951 27 E CA -0.276 56.172 56.400 0.082 0.000 0.997 27 E CB -0.116 29.602 29.700 0.031 0.000 1.025 27 E HN -0.073 nan 8.360 nan 0.000 0.500 28 F N 3.013 123.009 119.950 0.076 0.000 2.037 28 F HA -0.350 4.177 4.527 -0.000 0.000 0.296 28 F C 2.666 178.532 175.800 0.111 0.000 1.132 28 F CA 1.506 59.563 58.000 0.094 0.000 1.211 28 F CB -1.348 37.657 39.000 0.007 0.000 0.951 28 F HN 0.173 nan 8.300 nan 0.000 0.503 29 A N 0.073 123.064 122.820 0.284 0.000 1.869 29 A HA -0.261 4.058 4.320 -0.000 0.000 0.218 29 A C 2.101 179.783 177.584 0.164 0.000 1.203 29 A CA 2.315 54.457 52.037 0.175 0.000 0.638 29 A CB -1.135 17.943 19.000 0.130 0.000 0.831 29 A HN 0.467 nan 8.150 nan 0.000 0.450 30 D N 0.050 120.535 120.400 0.141 0.000 2.087 30 D HA -0.153 4.487 4.640 -0.000 0.000 0.192 30 D C 1.648 178.007 176.300 0.097 0.000 0.993 30 D CA 1.614 55.675 54.000 0.100 0.000 0.828 30 D CB -0.711 40.126 40.800 0.061 0.000 0.968 30 D HN 0.400 nan 8.370 nan 0.000 0.448 31 N N 0.691 119.449 118.700 0.098 0.000 2.205 31 N HA -0.099 4.641 4.740 -0.000 0.000 0.186 31 N C 2.080 177.685 175.510 0.159 0.000 1.015 31 N CA 0.298 53.373 53.050 0.041 0.000 0.862 31 N CB -0.454 37.936 38.487 -0.162 0.000 0.986 31 N HN 0.258 nan 8.380 nan 0.000 0.429 32 L N 0.505 121.887 121.223 0.264 0.000 1.976 32 L HA -0.196 4.144 4.340 -0.000 0.000 0.209 32 L C 2.141 179.044 176.870 0.055 0.000 1.071 32 L CA 1.448 56.390 54.840 0.169 0.000 0.746 32 L CB -0.563 41.645 42.059 0.249 0.000 0.890 32 L HN 0.088 nan 8.230 nan 0.000 0.432 33 D N -0.215 120.338 120.400 0.254 0.000 2.126 33 D HA -0.201 4.439 4.640 -0.000 0.000 0.190 33 D C 2.211 178.605 176.300 0.157 0.000 1.001 33 D CA 1.852 56.023 54.000 0.286 0.000 0.841 33 D CB 0.028 40.939 40.800 0.186 0.000 0.949 33 D HN 0.136 nan 8.370 nan 0.000 0.446 34 S N 0.226 115.965 115.700 0.064 0.000 2.365 34 S HA -0.193 4.277 4.470 -0.000 0.000 0.225 34 S C 1.516 176.104 174.600 -0.020 0.000 1.039 34 S CA 1.474 59.688 58.200 0.023 0.000 1.033 34 S CB -0.455 62.739 63.200 -0.010 0.000 0.887 34 S HN 0.371 nan 8.310 nan 0.000 0.447 35 D N 1.073 121.396 120.400 -0.128 0.000 2.087 35 D HA -0.102 4.538 4.640 -0.000 0.000 0.192 35 D C 1.756 177.957 176.300 -0.166 0.000 0.993 35 D CA 1.203 55.084 54.000 -0.199 0.000 0.828 35 D CB -0.647 39.941 40.800 -0.353 0.000 0.968 35 D HN 0.468 nan 8.370 nan 0.000 0.448 36 F N 1.445 121.423 119.950 0.047 0.000 2.161 36 F HA -0.170 4.357 4.527 -0.000 0.000 0.300 36 F C 2.367 178.137 175.800 -0.050 0.000 1.089 36 F CA 0.612 58.610 58.000 -0.002 0.000 1.282 36 F CB -0.202 38.792 39.000 -0.009 0.000 1.010 36 F HN -0.166 nan 8.300 nan 0.000 0.485 37 K N 0.787 121.273 120.400 0.144 0.000 1.987 37 K HA -0.187 4.133 4.320 -0.000 0.000 0.216 37 K C 2.142 178.706 176.600 -0.059 0.000 1.051 37 K CA 1.860 58.185 56.287 0.063 0.000 0.942 37 K CB -1.216 31.381 32.500 0.161 0.000 0.722 37 K HN 0.213 nan 8.250 nan 0.000 0.444 38 V N 1.546 121.530 119.914 0.116 0.000 2.469 38 V HA -0.224 3.896 4.120 -0.000 0.000 0.251 38 V C 2.395 178.516 176.094 0.045 0.000 1.064 38 V CA 1.703 64.135 62.300 0.221 0.000 1.066 38 V CB -0.770 31.154 31.823 0.168 0.000 0.667 38 V HN 0.284 nan 8.190 nan 0.000 0.461 39 R N -0.060 120.428 120.500 -0.019 0.000 2.127 39 R HA -0.157 4.183 4.340 -0.000 0.000 0.238 39 R C 2.463 178.703 176.300 -0.100 0.000 1.134 39 R CA 1.300 57.392 56.100 -0.014 0.000 0.975 39 R CB -0.356 29.980 30.300 0.060 0.000 0.865 39 R HN 0.533 nan 8.270 nan 0.000 0.447 40 Q N 0.113 119.745 119.800 -0.280 0.000 2.016 40 Q HA -0.146 4.194 4.340 -0.000 0.000 0.200 40 Q C 2.126 177.924 176.000 -0.337 0.000 0.978 40 Q CA 1.766 57.362 55.803 -0.344 0.000 0.833 40 Q CB -0.524 27.895 28.738 -0.532 0.000 0.895 40 Q HN 0.521 nan 8.270 nan 0.000 0.427 41 Y N 0.892 121.209 120.300 0.028 0.000 2.128 41 Y HA -0.200 4.350 4.550 -0.000 0.000 0.284 41 Y C 2.496 178.406 175.900 0.017 0.000 1.154 41 Y CA 0.495 58.606 58.100 0.019 0.000 1.149 41 Y CB -0.774 37.696 38.460 0.016 0.000 0.976 41 Y HN -0.026 nan 8.280 nan 0.000 0.505 42 L N 0.082 121.376 121.223 0.118 0.000 1.957 42 L HA -0.346 3.994 4.340 -0.000 0.000 0.228 42 L C 2.806 179.703 176.870 0.045 0.000 1.086 42 L CA 2.616 57.504 54.840 0.080 0.000 0.796 42 L CB -1.176 40.920 42.059 0.061 0.000 0.900 42 L HN 0.452 nan 8.230 nan 0.000 0.439 43 T N -2.864 111.699 114.554 0.016 0.000 2.760 43 T HA -0.286 4.064 4.350 -0.000 0.000 0.269 43 T C 1.732 176.436 174.700 0.006 0.000 1.047 43 T CA 1.713 63.816 62.100 0.005 0.000 1.139 43 T CB -0.321 68.540 68.868 -0.012 0.000 0.855 43 T HN 0.318 nan 8.240 nan 0.000 0.471 44 K N 0.897 121.304 120.400 0.012 0.000 2.098 44 K HA 0.047 4.367 4.320 -0.000 0.000 0.203 44 K C 2.410 179.028 176.600 0.030 0.000 1.051 44 K CA 1.230 57.528 56.287 0.018 0.000 0.957 44 K CB 0.006 32.522 32.500 0.027 0.000 0.738 44 K HN 0.518 nan 8.250 nan 0.000 0.447 45 E N 0.460 120.688 120.200 0.046 0.000 2.482 45 E HA -0.012 4.338 4.350 -0.000 0.000 0.196 45 E C 0.465 177.084 176.600 0.031 0.000 1.047 45 E CA 0.392 56.817 56.400 0.043 0.000 0.869 45 E CB 0.269 30.003 29.700 0.056 0.000 0.836 45 E HN 0.156 nan 8.360 nan 0.000 0.520 46 L N 0.266 121.505 121.223 0.028 0.000 3.168 46 L HA 0.363 4.703 4.340 -0.000 0.000 0.277 46 L C 0.740 177.619 176.870 0.014 0.000 1.308 46 L CA -0.233 54.620 54.840 0.022 0.000 0.976 46 L CB 0.781 42.855 42.059 0.024 0.000 1.383 46 L HN 0.047 nan 8.230 nan 0.000 0.572 47 A N -0.079 122.749 122.820 0.012 0.000 2.390 47 A HA 0.072 4.391 4.320 -0.000 0.000 0.232 47 A C 1.677 179.265 177.584 0.008 0.000 1.233 47 A CA -0.187 51.854 52.037 0.007 0.000 0.907 47 A CB -0.029 18.974 19.000 0.006 0.000 0.967 47 A HN 0.484 nan 8.150 nan 0.000 0.512 48 K N -0.533 119.874 120.400 0.010 0.000 2.458 48 K HA 0.543 4.862 4.320 -0.000 0.000 0.194 48 K C 0.252 176.857 176.600 0.008 0.000 1.024 48 K CA 0.701 56.993 56.287 0.009 0.000 1.108 48 K CB -0.034 32.473 32.500 0.011 0.000 0.846 48 K HN 0.274 nan 8.250 nan 0.000 0.518 49 A N 0.962 123.786 122.820 0.007 0.000 2.594 49 A HA 0.470 4.790 4.320 -0.000 0.000 0.295 49 A C -1.066 176.521 177.584 0.005 0.000 1.071 49 A CA -0.896 51.146 52.037 0.007 0.000 0.685 49 A CB 1.571 20.578 19.000 0.011 0.000 1.285 49 A HN 0.240 nan 8.150 nan 0.000 0.405 50 S N 0.715 116.417 115.700 0.004 0.000 2.438 50 S HA 0.653 5.123 4.470 -0.000 0.000 0.293 50 S C 0.119 174.723 174.600 0.007 0.000 1.141 50 S CA -0.194 58.006 58.200 -0.000 0.000 1.080 50 S CB 0.487 63.684 63.200 -0.005 0.000 0.978 50 S HN 1.813 nan 8.310 nan 0.000 0.479 51 V N 1.348 121.265 119.914 0.005 0.000 2.966 51 V HA 0.756 4.876 4.120 -0.000 0.000 0.317 51 V C 0.407 176.509 176.094 0.013 0.000 1.070 51 V CA -0.736 61.577 62.300 0.022 0.000 1.008 51 V CB 1.284 33.120 31.823 0.022 0.000 1.070 51 V HN 0.888 nan 8.190 nan 0.000 0.457 52 S N 0.065 115.785 115.700 0.034 0.000 2.691 52 S HA 0.420 4.890 4.470 -0.000 0.000 0.258 52 S C 0.315 174.870 174.600 -0.076 0.000 1.078 52 S CA -0.067 58.130 58.200 -0.006 0.000 1.000 52 S CB 0.499 63.715 63.200 0.027 0.000 0.942 52 S HN 0.870 nan 8.310 nan 0.000 0.521 53 R N 0.263 120.732 120.500 -0.051 0.000 2.728 53 R HA 0.640 4.980 4.340 -0.000 0.000 0.274 53 R C -2.500 173.832 176.300 0.052 0.000 1.032 53 R CA -0.476 55.554 56.100 -0.116 0.000 0.866 53 R CB 0.797 30.866 30.300 -0.386 0.000 1.263 53 R HN 0.180 nan 8.270 nan 0.000 0.475 54 I N 1.987 122.591 120.570 0.058 0.000 2.692 54 I HA 0.729 4.899 4.170 -0.000 0.000 0.293 54 I C -1.584 174.583 176.117 0.084 0.000 1.200 54 I CA -0.881 60.483 61.300 0.106 0.000 1.036 54 I CB 2.043 40.095 38.000 0.087 0.000 1.258 54 I HN 0.477 nan 8.210 nan 0.000 0.421 55 V N 7.702 127.682 119.914 0.110 0.000 3.147 55 V HA 0.636 4.756 4.120 -0.000 0.000 0.306 55 V C -1.846 174.324 176.094 0.127 0.000 1.209 55 V CA -0.500 61.864 62.300 0.108 0.000 1.023 55 V CB 2.557 34.446 31.823 0.110 0.000 1.059 55 V HN 0.513 nan 8.190 nan 0.000 0.435 56 I N 3.310 123.983 120.570 0.172 0.000 2.533 56 I HA 0.598 4.768 4.170 -0.000 0.000 0.290 56 I C -0.642 175.679 176.117 0.339 0.000 1.056 56 I CA -0.483 60.956 61.300 0.232 0.000 1.057 56 I CB 1.781 39.972 38.000 0.318 0.000 1.240 56 I HN 0.792 nan 8.210 nan 0.000 0.423 57 E N 5.444 125.791 120.200 0.245 0.000 2.183 57 E HA 0.463 4.812 4.350 -0.000 0.000 0.271 57 E C -0.940 175.718 176.600 0.097 0.000 0.919 57 E CA -0.574 55.981 56.400 0.259 0.000 0.781 57 E CB 1.353 31.150 29.700 0.163 0.000 1.140 57 E HN 0.350 nan 8.360 nan 0.000 0.402 58 R N 5.757 126.253 120.500 -0.006 0.000 2.278 58 R HA 0.249 4.589 4.340 -0.000 0.000 0.322 58 R C -1.805 174.470 176.300 -0.043 0.000 1.058 58 R CA -1.515 54.463 56.100 -0.204 0.000 0.991 58 R CB 1.110 31.069 30.300 -0.569 0.000 1.140 58 R HN 0.476 nan 8.270 nan 0.000 0.518 59 P HA 0.026 nan 4.420 nan 0.000 0.230 59 P C 0.297 177.599 177.300 0.002 0.000 1.168 59 P CA 0.743 63.854 63.100 0.019 0.000 0.793 59 P CB 0.670 32.379 31.700 0.015 0.000 0.851 60 A N -0.938 121.865 122.820 -0.028 0.000 2.474 60 A HA 0.259 4.579 4.320 -0.000 0.000 0.249 60 A C -0.084 177.468 177.584 -0.053 0.000 0.891 60 A CA -0.329 51.692 52.037 -0.027 0.000 1.135 60 A CB -0.031 18.956 19.000 -0.021 0.000 1.191 60 A HN -0.168 nan 8.150 nan 0.000 0.471 61 K N 0.048 120.392 120.400 -0.094 0.000 3.419 61 K HA -0.133 4.186 4.320 -0.000 0.000 0.272 61 K C 0.034 176.565 176.600 -0.116 0.000 0.973 61 K CA 1.134 57.334 56.287 -0.146 0.000 0.749 61 K CB -2.610 29.811 32.500 -0.133 0.000 1.403 61 K HN 0.622 nan 8.250 nan 0.000 0.456 62 S N -0.555 115.081 115.700 -0.106 0.000 3.078 62 S HA 0.239 4.709 4.470 -0.000 0.000 0.248 62 S C 0.590 175.147 174.600 -0.073 0.000 0.857 62 S CA -0.163 57.992 58.200 -0.073 0.000 1.139 62 S CB 0.044 63.215 63.200 -0.048 0.000 1.186 62 S HN 0.481 nan 8.310 nan 0.000 0.567 63 I N 0.812 121.318 120.570 -0.107 0.000 5.552 63 I HA -0.423 3.747 4.170 -0.000 0.000 0.127 63 I C 1.003 177.095 176.117 -0.042 0.000 1.249 63 I CA 1.406 62.651 61.300 -0.092 0.000 2.594 63 I CB 0.327 38.276 38.000 -0.084 0.000 2.200 63 I HN 0.425 nan 8.210 nan 0.000 0.311 64 R N 0.824 121.318 120.500 -0.011 0.000 4.379 64 R HA 0.406 4.746 4.340 -0.000 0.000 0.112 64 R C -0.717 175.593 176.300 0.016 0.000 0.659 64 R CA 0.979 57.085 56.100 0.010 0.000 1.167 64 R CB 0.377 30.697 30.300 0.033 0.000 1.572 64 R HN 0.858 nan 8.270 nan 0.000 0.426 65 V N 1.572 121.505 119.914 0.033 0.000 3.418 65 V HA -0.120 4.000 4.120 -0.000 0.000 0.479 65 V C -1.250 174.863 176.094 0.032 0.000 0.682 65 V CA 1.181 63.502 62.300 0.037 0.000 2.011 65 V CB -1.295 30.543 31.823 0.025 0.000 2.457 65 V HN 0.595 nan 8.190 nan 0.000 0.501 66 T N 5.877 120.463 114.554 0.053 0.000 3.466 66 T HA 0.441 4.790 4.350 -0.000 0.000 0.297 66 T C -0.024 174.713 174.700 0.062 0.000 1.640 66 T CA -0.246 61.872 62.100 0.029 0.000 1.631 66 T CB 0.381 69.280 68.868 0.052 0.000 0.928 66 T HN 0.773 nan 8.240 nan 0.000 0.688 67 I N 2.918 123.513 120.570 0.041 0.000 2.752 67 I HA 0.189 4.359 4.170 -0.000 0.000 0.287 67 I C -0.375 175.736 176.117 -0.010 0.000 1.188 67 I CA 0.045 61.389 61.300 0.073 0.000 1.427 67 I CB 0.236 38.263 38.000 0.045 0.000 1.365 67 I HN 0.402 nan 8.210 nan 0.000 0.585 68 H N 4.230 123.305 119.070 0.007 0.000 2.492 68 H HA 0.682 5.238 4.556 -0.000 0.000 0.345 68 H C -0.004 175.324 175.328 0.000 0.000 1.136 68 H CA -0.381 55.668 56.048 0.003 0.000 1.202 68 H CB 1.471 31.233 29.762 -0.001 0.000 1.524 68 H HN 0.696 nan 8.280 nan 0.000 0.506 69 T N -1.517 113.087 114.554 0.083 0.000 2.888 69 T HA 0.725 5.075 4.350 -0.000 0.000 0.288 69 T C 0.583 175.315 174.700 0.053 0.000 1.063 69 T CA -0.426 61.704 62.100 0.050 0.000 1.010 69 T CB 1.880 70.760 68.868 0.020 0.000 1.214 69 T HN 0.541 nan 8.240 nan 0.000 0.533 70 A N 0.117 122.956 122.820 0.031 0.000 2.427 70 A HA 0.376 4.696 4.320 -0.000 0.000 0.225 70 A C 0.810 178.402 177.584 0.013 0.000 1.257 70 A CA -0.467 51.585 52.037 0.024 0.000 0.985 70 A CB 0.048 19.058 19.000 0.016 0.000 1.136 70 A HN 0.889 nan 8.150 nan 0.000 0.538 71 R N 0.200 120.706 120.500 0.010 0.000 2.457 71 R HA 0.540 4.880 4.340 -0.000 0.000 0.284 71 R C -2.492 173.810 176.300 0.004 0.000 1.024 71 R CA -1.349 54.755 56.100 0.006 0.000 1.025 71 R CB 0.930 31.233 30.300 0.005 0.000 1.063 71 R HN -0.062 nan 8.270 nan 0.000 0.493 72 P HA 0.122 nan 4.420 nan 0.000 0.268 72 P C 0.566 177.865 177.300 -0.002 0.000 1.329 72 P CA 0.136 63.235 63.100 -0.002 0.000 0.899 72 P CB 0.751 32.450 31.700 -0.002 0.000 1.378 73 G N 0.860 109.660 108.800 0.000 0.000 2.534 73 G HA2 -0.179 3.781 3.960 -0.000 0.000 0.217 73 G HA3 -0.179 3.781 3.960 -0.000 0.000 0.217 73 G C 1.338 176.238 174.900 0.000 0.000 1.128 73 G CA -0.011 45.090 45.100 0.000 0.000 0.784 73 G HN 0.304 nan 8.290 nan 0.000 0.542 74 I N 1.127 121.697 120.570 0.000 0.000 2.264 74 I HA -0.140 4.030 4.170 -0.000 0.000 0.248 74 I C 1.813 177.929 176.117 -0.002 0.000 1.111 74 I CA 1.566 62.866 61.300 0.000 0.000 1.382 74 I CB 0.304 38.304 38.000 0.001 0.000 1.060 74 I HN 0.119 nan 8.210 nan 0.000 0.418 75 V N -1.366 118.546 119.914 -0.004 0.000 3.070 75 V HA 0.461 4.581 4.120 -0.000 0.000 0.345 75 V C 0.031 176.122 176.094 -0.005 0.000 1.403 75 V CA -0.540 61.756 62.300 -0.006 0.000 1.155 75 V CB 0.183 32.000 31.823 -0.010 0.000 1.140 75 V HN 0.051 nan 8.190 nan 0.000 0.505 76 I N 1.768 122.336 120.570 -0.003 0.000 2.534 76 I HA 0.709 4.879 4.170 -0.000 0.000 0.288 76 I C 1.050 177.166 176.117 -0.002 0.000 1.077 76 I CA 0.487 61.785 61.300 -0.003 0.000 1.051 76 I CB 1.073 39.072 38.000 -0.003 0.000 1.234 76 I HN 0.378 nan 8.210 nan 0.000 0.425 77 G N 5.648 114.447 108.800 -0.002 0.000 2.148 77 G HA2 -0.274 3.686 3.960 -0.000 0.000 0.254 77 G HA3 -0.274 3.686 3.960 -0.000 0.000 0.254 77 G C 0.299 175.199 174.900 -0.001 0.000 0.981 77 G CA 0.640 45.739 45.100 -0.001 0.000 0.670 77 G HN 0.779 nan 8.290 nan 0.000 0.528 78 K N -1.041 119.358 120.400 -0.001 0.000 3.360 78 K HA 0.342 4.662 4.320 -0.000 0.000 0.179 78 K C 1.102 177.701 176.600 -0.002 0.000 1.034 78 K CA -0.280 56.006 56.287 -0.001 0.000 0.938 78 K CB -0.029 32.471 32.500 0.000 0.000 0.696 78 K HN 0.104 nan 8.250 nan 0.000 0.437 79 K N 0.609 121.008 120.400 -0.003 0.000 2.074 79 K HA -0.139 4.181 4.320 -0.000 0.000 0.209 79 K C 1.521 178.118 176.600 -0.005 0.000 1.048 79 K CA 2.179 58.464 56.287 -0.004 0.000 0.926 79 K CB 0.044 32.542 32.500 -0.004 0.000 0.713 79 K HN 0.541 nan 8.250 nan 0.000 0.444 80 G N -0.337 108.461 108.800 -0.004 0.000 3.146 80 G HA2 -0.027 3.933 3.960 -0.000 0.000 0.238 80 G HA3 -0.027 3.933 3.960 -0.000 0.000 0.238 80 G C 0.827 175.725 174.900 -0.003 0.000 1.022 80 G CA -0.311 44.786 45.100 -0.004 0.000 0.880 80 G HN -0.001 nan 8.290 nan 0.000 0.533 81 E N 1.533 121.731 120.200 -0.003 0.000 2.086 81 E HA -0.199 4.150 4.350 -0.000 0.000 0.200 81 E C 1.698 178.297 176.600 -0.001 0.000 1.012 81 E CA 1.539 57.938 56.400 -0.002 0.000 0.812 81 E CB -0.067 29.632 29.700 -0.002 0.000 0.743 81 E HN 0.403 nan 8.360 nan 0.000 0.453 82 D N 0.304 120.703 120.400 -0.001 0.000 2.106 82 D HA -0.139 4.501 4.640 -0.000 0.000 0.194 82 D C 2.072 178.372 176.300 0.001 0.000 0.988 82 D CA 1.957 55.958 54.000 0.001 0.000 0.845 82 D CB -0.118 40.683 40.800 0.002 0.000 0.990 82 D HN -0.004 nan 8.370 nan 0.000 0.448 83 V N 1.092 121.006 119.914 0.000 0.000 2.453 83 V HA -0.217 3.903 4.120 -0.000 0.000 0.252 83 V C 2.419 178.513 176.094 -0.000 0.000 1.068 83 V CA 1.882 64.182 62.300 0.000 0.000 1.070 83 V CB -0.775 31.047 31.823 -0.003 0.000 0.664 83 V HN 0.303 nan 8.190 nan 0.000 0.461 84 E N 1.075 121.273 120.200 -0.002 0.000 2.048 84 E HA -0.287 4.063 4.350 -0.000 0.000 0.202 84 E C 2.271 178.868 176.600 -0.004 0.000 1.021 84 E CA 1.766 58.164 56.400 -0.004 0.000 0.825 84 E CB -0.193 29.504 29.700 -0.005 0.000 0.756 84 E HN 0.499 nan 8.360 nan 0.000 0.454 85 K N 0.329 120.727 120.400 -0.003 0.000 2.127 85 K HA -0.168 4.151 4.320 -0.000 0.000 0.208 85 K C 2.207 178.807 176.600 -0.000 0.000 1.047 85 K CA 0.775 57.060 56.287 -0.003 0.000 0.927 85 K CB -0.551 31.949 32.500 -0.001 0.000 0.716 85 K HN 0.230 nan 8.250 nan 0.000 0.450 86 L N 0.776 122.003 121.223 0.007 0.000 2.023 86 L HA -0.058 4.282 4.340 -0.000 0.000 0.205 86 L C 2.542 179.419 176.870 0.013 0.000 1.073 86 L CA 1.287 56.136 54.840 0.016 0.000 0.745 86 L CB -1.205 40.867 42.059 0.022 0.000 0.900 86 L HN 0.288 nan 8.230 nan 0.000 0.435 87 R N 0.744 121.247 120.500 0.006 0.000 2.204 87 R HA -0.246 4.094 4.340 -0.000 0.000 0.253 87 R C 2.216 178.514 176.300 -0.004 0.000 1.172 87 R CA 1.796 57.897 56.100 0.001 0.000 0.994 87 R CB -0.050 30.248 30.300 -0.002 0.000 0.874 87 R HN 0.338 nan 8.270 nan 0.000 0.462 88 K N -0.049 120.346 120.400 -0.009 0.000 2.007 88 K HA -0.070 4.250 4.320 -0.000 0.000 0.206 88 K C 2.036 178.619 176.600 -0.028 0.000 1.047 88 K CA 1.383 57.659 56.287 -0.018 0.000 0.937 88 K CB -0.009 32.479 32.500 -0.020 0.000 0.718 88 K HN 0.041 nan 8.250 nan 0.000 0.438 89 V N 1.395 121.290 119.914 -0.033 0.000 2.313 89 V HA -0.316 3.804 4.120 -0.000 0.000 0.253 89 V C 2.406 178.485 176.094 -0.024 0.000 1.070 89 V CA 1.919 64.187 62.300 -0.053 0.000 1.057 89 V CB -0.609 31.186 31.823 -0.046 0.000 0.653 89 V HN 0.161 nan 8.190 nan 0.000 0.450 90 V N 0.314 120.232 119.914 0.005 0.000 2.255 90 V HA -0.296 3.824 4.120 -0.000 0.000 0.247 90 V C 2.771 178.863 176.094 -0.002 0.000 1.051 90 V CA 2.211 64.519 62.300 0.014 0.000 1.018 90 V CB -1.378 30.454 31.823 0.015 0.000 0.641 90 V HN 0.580 nan 8.190 nan 0.000 0.445 91 A N 0.132 122.944 122.820 -0.012 0.000 1.917 91 A HA -0.303 4.016 4.320 -0.000 0.000 0.219 91 A C 1.957 179.527 177.584 -0.024 0.000 1.182 91 A CA 2.279 54.304 52.037 -0.019 0.000 0.633 91 A CB -0.738 18.250 19.000 -0.020 0.000 0.819 91 A HN 0.598 nan 8.150 nan 0.000 0.448 92 D N 0.166 120.545 120.400 -0.034 0.000 2.092 92 D HA -0.146 4.493 4.640 -0.000 0.000 0.193 92 D C 1.972 178.249 176.300 -0.038 0.000 0.994 92 D CA 1.420 55.392 54.000 -0.046 0.000 0.828 92 D CB -0.361 40.392 40.800 -0.079 0.000 0.963 92 D HN 0.395 nan 8.370 nan 0.000 0.450 93 I N 1.190 121.743 120.570 -0.028 0.000 2.141 93 I HA -0.067 4.103 4.170 -0.000 0.000 0.236 93 I C 1.306 177.430 176.117 0.011 0.000 1.071 93 I CA 0.380 61.685 61.300 0.008 0.000 1.345 93 I CB -1.545 36.494 38.000 0.065 0.000 1.066 93 I HN -0.166 nan 8.210 nan 0.000 0.406 94 A N 1.000 123.824 122.820 0.006 0.000 2.396 94 A HA 0.490 4.810 4.320 -0.000 0.000 0.279 94 A C 1.252 178.824 177.584 -0.019 0.000 1.165 94 A CA 0.293 52.323 52.037 -0.011 0.000 0.824 94 A CB 0.099 19.086 19.000 -0.022 0.000 1.100 94 A HN 0.486 nan 8.150 nan 0.000 0.516 95 G N 1.743 110.530 108.800 -0.022 0.000 2.838 95 G HA2 0.304 4.264 3.960 -0.000 0.000 0.210 95 G HA3 0.304 4.264 3.960 -0.000 0.000 0.210 95 G C 0.725 175.608 174.900 -0.028 0.000 1.153 95 G CA 0.822 45.909 45.100 -0.022 0.000 0.778 95 G HN 1.269 nan 8.290 nan 0.000 0.539 96 V N -1.777 118.114 119.914 -0.038 0.000 3.133 96 V HA 0.518 4.637 4.120 -0.000 0.000 0.305 96 V C -2.175 173.895 176.094 -0.040 0.000 1.084 96 V CA -2.468 59.805 62.300 -0.044 0.000 1.089 96 V CB 0.770 32.555 31.823 -0.063 0.000 1.073 96 V HN -0.067 nan 8.190 nan 0.000 0.477 97 P HA 0.321 nan 4.420 nan 0.000 0.267 97 P C -0.633 176.648 177.300 -0.031 0.000 1.195 97 P CA 0.457 63.538 63.100 -0.031 0.000 0.773 97 P CB 0.226 31.908 31.700 -0.029 0.000 0.837 98 A N 2.283 125.089 122.820 -0.024 0.000 2.375 98 A HA 0.599 4.919 4.320 -0.000 0.000 0.295 98 A C -0.846 176.729 177.584 -0.015 0.000 1.066 98 A CA -0.408 51.617 52.037 -0.020 0.000 0.722 98 A CB 1.007 19.998 19.000 -0.016 0.000 1.206 98 A HN 0.591 nan 8.150 nan 0.000 0.435 99 Q N 1.509 121.302 119.800 -0.013 0.000 2.418 99 Q HA 0.821 5.161 4.340 -0.000 0.000 0.282 99 Q C -1.515 174.482 176.000 -0.005 0.000 1.044 99 Q CA -0.709 55.088 55.803 -0.010 0.000 0.813 99 Q CB 2.257 30.988 28.738 -0.011 0.000 1.428 99 Q HN 0.710 nan 8.270 nan 0.000 0.402 100 I N 1.578 122.146 120.570 -0.004 0.000 2.619 100 I HA 0.539 4.709 4.170 -0.000 0.000 0.292 100 I C -1.927 174.185 176.117 -0.008 0.000 1.100 100 I CA -0.605 60.694 61.300 -0.002 0.000 1.043 100 I CB 2.208 40.208 38.000 0.001 0.000 1.239 100 I HN 0.823 nan 8.210 nan 0.000 0.420 101 N N 6.888 125.581 118.700 -0.012 0.000 2.310 101 N HA 0.451 5.191 4.740 -0.000 0.000 0.292 101 N C -2.016 173.466 175.510 -0.046 0.000 1.049 101 N CA -0.384 52.651 53.050 -0.024 0.000 0.849 101 N CB 2.582 41.058 38.487 -0.018 0.000 1.532 101 N HN 0.575 nan 8.380 nan 0.000 0.479 102 I N 2.342 122.873 120.570 -0.065 0.000 2.509 102 I HA 0.781 4.951 4.170 -0.000 0.000 0.293 102 I C -0.963 175.071 176.117 -0.138 0.000 1.020 102 I CA -0.576 60.669 61.300 -0.091 0.000 1.088 102 I CB 1.549 39.517 38.000 -0.053 0.000 1.267 102 I HN 0.616 nan 8.210 nan 0.000 0.430 103 A N 4.935 127.607 122.820 -0.247 0.000 2.430 103 A HA 0.905 5.224 4.320 -0.000 0.000 0.300 103 A C -1.257 176.201 177.584 -0.210 0.000 1.124 103 A CA -0.509 51.333 52.037 -0.325 0.000 0.766 103 A CB 1.451 19.972 19.000 -0.798 0.000 1.328 103 A HN 0.672 nan 8.150 nan 0.000 0.424 104 E N -0.409 119.731 120.200 -0.100 0.000 2.317 104 E HA 0.611 4.961 4.350 -0.000 0.000 0.270 104 E C -1.918 174.718 176.600 0.060 0.000 0.885 104 E CA -0.448 55.947 56.400 -0.008 0.000 0.760 104 E CB 2.100 31.794 29.700 -0.011 0.000 1.227 104 E HN 0.429 nan 8.360 nan 0.000 0.434 105 V N 5.638 125.595 119.914 0.072 0.000 2.357 105 V HA 0.292 4.412 4.120 -0.000 0.000 0.284 105 V C 0.821 176.935 176.094 0.033 0.000 1.018 105 V CA -0.463 61.877 62.300 0.066 0.000 0.841 105 V CB 1.186 33.049 31.823 0.067 0.000 0.991 105 V HN 0.761 nan 8.190 nan 0.000 0.437 106 R N 3.657 124.171 120.500 0.023 0.000 2.200 106 R HA 0.151 4.491 4.340 -0.000 0.000 0.208 106 R C 0.484 176.789 176.300 0.008 0.000 1.033 106 R CA 0.202 56.310 56.100 0.012 0.000 1.000 106 R CB -0.130 30.175 30.300 0.009 0.000 0.906 106 R HN 0.329 nan 8.270 nan 0.000 0.462 107 K N 2.667 123.071 120.400 0.008 0.000 2.466 107 K HA -0.000 4.320 4.320 -0.000 0.000 0.278 107 K C -1.780 174.821 176.600 0.001 0.000 1.048 107 K CA -1.464 54.824 56.287 0.001 0.000 1.088 107 K CB 0.409 32.908 32.500 -0.002 0.000 0.884 107 K HN 0.089 nan 8.250 nan 0.000 0.478 108 P HA -0.085 nan 4.420 nan 0.000 0.215 108 P C 0.179 177.475 177.300 -0.006 0.000 1.157 108 P CA 1.143 64.242 63.100 -0.002 0.000 0.869 108 P CB 0.414 32.112 31.700 -0.003 0.000 0.781 109 E N -1.120 119.074 120.200 -0.010 0.000 2.743 109 E HA 0.233 4.583 4.350 -0.000 0.000 0.222 109 E C 0.296 176.885 176.600 -0.019 0.000 0.959 109 E CA -0.361 56.030 56.400 -0.015 0.000 1.198 109 E CB -0.840 28.852 29.700 -0.013 0.000 1.100 109 E HN 0.217 nan 8.360 nan 0.000 0.518 110 L N -1.227 119.986 121.223 -0.017 0.000 2.386 110 L HA 0.794 5.134 4.340 -0.000 0.000 0.271 110 L C -1.343 175.517 176.870 -0.016 0.000 0.993 110 L CA -1.033 53.797 54.840 -0.015 0.000 0.819 110 L CB 1.404 43.456 42.059 -0.011 0.000 1.294 110 L HN -0.098 nan 8.230 nan 0.000 0.414 111 D N 0.658 121.049 120.400 -0.015 0.000 10.730 111 D HA -0.028 4.612 4.640 -0.000 0.000 0.336 111 D C 0.424 176.700 176.300 -0.041 0.000 3.136 111 D CA 0.901 54.892 54.000 -0.016 0.000 2.711 111 D CB -0.635 40.161 40.800 -0.006 0.000 1.218 111 D HN 1.646 nan 8.370 nan 0.000 0.943 112 A N 1.995 124.781 122.820 -0.057 0.000 5.584 112 A HA -0.403 3.917 4.320 -0.000 0.000 0.303 112 A C 1.465 178.977 177.584 -0.121 0.000 1.923 112 A CA 2.325 54.303 52.037 -0.099 0.000 0.717 112 A CB -1.236 17.710 19.000 -0.090 0.000 1.281 112 A HN 0.774 nan 8.150 nan 0.000 0.379 113 K N -0.301 120.029 120.400 -0.116 0.000 2.209 113 K HA -0.004 4.316 4.320 -0.000 0.000 0.204 113 K C 1.956 178.504 176.600 -0.086 0.000 1.048 113 K CA 1.525 57.743 56.287 -0.115 0.000 0.940 113 K CB -0.384 32.065 32.500 -0.084 0.000 0.729 113 K HN 0.545 nan 8.250 nan 0.000 0.451 114 L N 0.631 121.815 121.223 -0.065 0.000 2.079 114 L HA -0.189 4.150 4.340 -0.000 0.000 0.210 114 L C 2.186 179.025 176.870 -0.051 0.000 1.081 114 L CA 1.091 55.903 54.840 -0.047 0.000 0.752 114 L CB -0.612 41.427 42.059 -0.033 0.000 0.896 114 L HN 0.061 nan 8.230 nan 0.000 0.433 115 V N -3.692 116.185 119.914 -0.062 0.000 3.174 115 V HA 0.183 4.303 4.120 -0.000 0.000 0.254 115 V C 2.477 178.522 176.094 -0.082 0.000 1.120 115 V CA 0.677 62.940 62.300 -0.062 0.000 1.114 115 V CB -0.673 31.118 31.823 -0.053 0.000 0.756 115 V HN 0.257 nan 8.190 nan 0.000 0.467 116 A N 3.043 125.796 122.820 -0.111 0.000 1.836 116 A HA -0.317 4.003 4.320 -0.000 0.000 0.215 116 A C 1.919 179.445 177.584 -0.096 0.000 1.214 116 A CA 2.606 54.563 52.037 -0.133 0.000 0.636 116 A CB -1.300 17.590 19.000 -0.184 0.000 0.847 116 A HN 0.691 nan 8.150 nan 0.000 0.451 117 D N 0.260 120.613 120.400 -0.079 0.000 2.182 117 D HA -0.183 4.457 4.640 -0.000 0.000 0.201 117 D C 1.948 178.224 176.300 -0.040 0.000 0.986 117 D CA 2.017 55.984 54.000 -0.055 0.000 0.847 117 D CB -0.737 40.035 40.800 -0.046 0.000 0.942 117 D HN 0.533 nan 8.370 nan 0.000 0.467 118 S N 0.634 116.310 115.700 -0.041 0.000 2.355 118 S HA -0.134 4.336 4.470 -0.000 0.000 0.222 118 S C 2.127 176.712 174.600 -0.025 0.000 1.031 118 S CA 0.721 58.903 58.200 -0.029 0.000 0.993 118 S CB -0.893 62.289 63.200 -0.030 0.000 0.859 118 S HN 0.346 nan 8.310 nan 0.000 0.453 119 I N 1.724 122.272 120.570 -0.036 0.000 2.830 119 I HA -0.086 4.084 4.170 -0.000 0.000 0.263 119 I C 2.372 178.478 176.117 -0.018 0.000 1.230 119 I CA 1.002 62.283 61.300 -0.032 0.000 1.480 119 I CB -0.524 37.444 38.000 -0.054 0.000 1.095 119 I HN 0.368 nan 8.210 nan 0.000 0.455 120 T N -0.277 114.262 114.554 -0.026 0.000 2.770 120 T HA -0.105 4.244 4.350 -0.000 0.000 0.263 120 T C 2.122 176.822 174.700 -0.000 0.000 1.039 120 T CA 1.548 63.637 62.100 -0.019 0.000 1.142 120 T CB -0.075 68.775 68.868 -0.031 0.000 0.868 120 T HN 0.240 nan 8.240 nan 0.000 0.435 121 S N 1.458 117.157 115.700 -0.001 0.000 2.383 121 S HA -0.173 4.297 4.470 -0.000 0.000 0.229 121 S C 2.120 176.734 174.600 0.022 0.000 1.030 121 S CA 1.013 59.219 58.200 0.009 0.000 1.002 121 S CB -0.365 62.837 63.200 0.004 0.000 0.829 121 S HN 0.439 nan 8.310 nan 0.000 0.467 122 Q N 1.372 121.187 119.800 0.026 0.000 2.020 122 Q HA -0.116 4.224 4.340 -0.000 0.000 0.202 122 Q C 2.090 178.146 176.000 0.092 0.000 0.982 122 Q CA 1.477 57.308 55.803 0.047 0.000 0.838 122 Q CB -0.522 28.239 28.738 0.039 0.000 0.899 122 Q HN 0.532 nan 8.270 nan 0.000 0.423 123 L N 0.705 121.985 121.223 0.096 0.000 2.187 123 L HA -0.166 4.174 4.340 -0.000 0.000 0.213 123 L C 2.028 178.945 176.870 0.077 0.000 1.100 123 L CA 1.449 56.356 54.840 0.113 0.000 0.765 123 L CB -0.249 41.827 42.059 0.028 0.000 0.904 123 L HN 0.224 nan 8.230 nan 0.000 0.437 124 E N -0.610 119.620 120.200 0.050 0.000 2.479 124 E HA 0.019 4.369 4.350 -0.000 0.000 0.193 124 E C 1.460 178.090 176.600 0.049 0.000 1.049 124 E CA -0.039 56.382 56.400 0.035 0.000 0.870 124 E CB 0.339 30.055 29.700 0.028 0.000 0.944 124 E HN 0.409 nan 8.360 nan 0.000 0.492 125 R N 0.121 120.663 120.500 0.070 0.000 2.437 125 R HA 0.198 4.538 4.340 -0.000 0.000 0.257 125 R C -0.178 176.179 176.300 0.095 0.000 0.927 125 R CA -0.165 55.974 56.100 0.065 0.000 1.078 125 R CB 0.483 30.811 30.300 0.047 0.000 1.161 125 R HN -0.103 nan 8.270 nan 0.000 0.529 126 R N -0.230 120.369 120.500 0.164 0.000 3.531 126 R HA -0.117 4.223 4.340 -0.000 0.000 0.280 126 R C -0.559 175.835 176.300 0.156 0.000 1.130 126 R CA 0.375 56.654 56.100 0.300 0.000 0.757 126 R CB -2.707 27.762 30.300 0.281 0.000 1.218 126 R HN -0.051 nan 8.270 nan 0.000 0.454 127 V N 1.108 121.075 119.914 0.089 0.000 2.673 127 V HA -0.020 4.100 4.120 -0.000 0.000 0.303 127 V C 1.416 177.389 176.094 -0.202 0.000 1.046 127 V CA 0.096 62.374 62.300 -0.037 0.000 1.126 127 V CB 0.534 32.357 31.823 -0.000 0.000 0.934 127 V HN 0.354 nan 8.190 nan 0.000 0.487 128 M N 6.036 125.417 119.600 -0.365 0.000 2.453 128 M HA -0.034 4.446 4.480 -0.000 0.000 0.420 128 M C 0.186 176.225 176.300 -0.436 0.000 1.649 128 M CA 0.254 55.212 55.300 -0.571 0.000 0.937 128 M CB -0.686 31.744 32.600 -0.284 0.000 2.111 128 M HN 0.485 nan 8.290 nan 0.000 0.497 129 F N 3.341 123.324 119.950 0.055 0.000 2.146 129 F HA -0.119 4.408 4.527 -0.000 0.000 0.298 129 F C 1.917 177.769 175.800 0.087 0.000 1.096 129 F CA 0.996 59.036 58.000 0.066 0.000 1.275 129 F CB -1.020 38.028 39.000 0.080 0.000 1.008 129 F HN 0.536 nan 8.300 nan 0.000 0.480 130 R N 1.241 121.828 120.500 0.145 0.000 2.097 130 R HA -0.128 4.212 4.340 -0.000 0.000 0.236 130 R C 2.175 178.560 176.300 0.143 0.000 1.135 130 R CA 1.636 57.834 56.100 0.164 0.000 0.934 130 R CB -1.261 29.102 30.300 0.106 0.000 0.846 130 R HN 0.332 nan 8.270 nan 0.000 0.431 131 R N 0.480 121.012 120.500 0.053 0.000 2.148 131 R HA 0.097 4.437 4.340 -0.000 0.000 0.223 131 R C 2.353 178.678 176.300 0.041 0.000 1.088 131 R CA 0.879 57.005 56.100 0.043 0.000 0.985 131 R CB -0.381 29.917 30.300 -0.004 0.000 0.880 131 R HN 0.243 nan 8.270 nan 0.000 0.451 132 A N 1.861 124.698 122.820 0.027 0.000 1.849 132 A HA -0.233 4.087 4.320 -0.000 0.000 0.217 132 A C 2.242 179.824 177.584 -0.003 0.000 1.202 132 A CA 1.694 53.739 52.037 0.015 0.000 0.629 132 A CB -0.581 18.441 19.000 0.036 0.000 0.834 132 A HN 0.159 nan 8.150 nan 0.000 0.447 133 M N -0.735 118.853 119.600 -0.019 0.000 2.106 133 M HA -0.215 4.265 4.480 -0.000 0.000 0.259 133 M C 2.243 178.445 176.300 -0.163 0.000 1.068 133 M CA 2.273 57.461 55.300 -0.187 0.000 1.100 133 M CB -0.446 31.905 32.600 -0.415 0.000 1.351 133 M HN 0.522 nan 8.290 nan 0.000 0.404 134 K N 0.672 121.100 120.400 0.047 0.000 2.001 134 K HA -0.218 4.101 4.320 -0.000 0.000 0.214 134 K C 2.061 178.695 176.600 0.057 0.000 1.050 134 K CA 1.859 58.238 56.287 0.153 0.000 0.934 134 K CB -0.090 32.522 32.500 0.186 0.000 0.718 134 K HN 0.234 nan 8.250 nan 0.000 0.443 135 R N -0.265 120.252 120.500 0.028 0.000 2.091 135 R HA -0.125 4.215 4.340 -0.000 0.000 0.238 135 R C 2.227 178.524 176.300 -0.006 0.000 1.136 135 R CA 1.368 57.475 56.100 0.011 0.000 0.959 135 R CB -0.386 29.917 30.300 0.005 0.000 0.856 135 R HN 0.300 nan 8.270 nan 0.000 0.437 136 A N 0.147 122.948 122.820 -0.031 0.000 2.248 136 A HA -0.008 4.312 4.320 -0.000 0.000 0.210 136 A C 1.827 179.382 177.584 -0.049 0.000 1.174 136 A CA 0.830 52.839 52.037 -0.047 0.000 0.750 136 A CB 0.180 19.134 19.000 -0.077 0.000 0.780 136 A HN 0.138 nan 8.150 nan 0.000 0.478 137 V N -1.503 118.391 119.914 -0.033 0.000 3.455 137 V HA -0.073 4.046 4.120 -0.000 0.000 0.250 137 V C 2.154 178.260 176.094 0.021 0.000 1.230 137 V CA 0.982 63.275 62.300 -0.011 0.000 1.105 137 V CB -0.125 31.695 31.823 -0.006 0.000 0.850 137 V HN 0.583 nan 8.190 nan 0.000 0.461 138 Q N 0.248 120.063 119.800 0.024 0.000 2.172 138 Q HA -0.155 4.185 4.340 -0.000 0.000 0.200 138 Q C 2.057 178.064 176.000 0.012 0.000 0.964 138 Q CA 1.470 57.287 55.803 0.023 0.000 0.855 138 Q CB -0.173 28.580 28.738 0.025 0.000 0.918 138 Q HN 0.589 nan 8.270 nan 0.000 0.444 139 N N 1.371 120.074 118.700 0.004 0.000 2.013 139 N HA -0.182 4.558 4.740 -0.000 0.000 0.195 139 N C 1.631 177.139 175.510 -0.003 0.000 1.051 139 N CA 2.005 55.054 53.050 -0.002 0.000 0.851 139 N CB -0.406 38.076 38.487 -0.008 0.000 1.044 139 N HN 0.232 nan 8.380 nan 0.000 0.422 140 A N 0.044 122.861 122.820 -0.004 0.000 2.076 140 A HA -0.098 4.222 4.320 -0.000 0.000 0.220 140 A C 2.146 179.729 177.584 -0.002 0.000 1.160 140 A CA 1.295 53.330 52.037 -0.004 0.000 0.653 140 A CB -0.379 18.620 19.000 -0.002 0.000 0.801 140 A HN 0.353 nan 8.150 nan 0.000 0.455 141 M N -1.401 118.201 119.600 0.003 0.000 2.435 141 M HA 0.086 4.566 4.480 -0.000 0.000 0.265 141 M C 2.056 178.355 176.300 -0.001 0.000 1.104 141 M CA 0.733 56.034 55.300 0.002 0.000 1.140 141 M CB -0.824 31.783 32.600 0.011 0.000 1.372 141 M HN 0.430 nan 8.290 nan 0.000 0.456 142 R N 0.117 120.617 120.500 -0.000 0.000 2.070 142 R HA -0.077 4.262 4.340 -0.000 0.000 0.233 142 R C 1.825 178.122 176.300 -0.006 0.000 1.137 142 R CA 1.061 57.160 56.100 -0.002 0.000 0.945 142 R CB -0.253 30.047 30.300 -0.000 0.000 0.845 142 R HN 0.214 nan 8.270 nan 0.000 0.430 143 L N 0.029 121.248 121.223 -0.007 0.000 2.551 143 L HA 0.104 4.444 4.340 -0.000 0.000 0.228 143 L C 0.754 177.615 176.870 -0.015 0.000 1.153 143 L CA 1.105 55.939 54.840 -0.010 0.000 0.851 143 L CB -1.405 40.648 42.059 -0.009 0.000 0.959 143 L HN 0.482 nan 8.230 nan 0.000 0.451 144 G N -0.303 108.487 108.800 -0.016 0.000 2.895 144 G HA2 0.228 4.188 3.960 -0.000 0.000 0.686 144 G HA3 0.228 4.188 3.960 -0.000 0.000 0.686 144 G C -0.648 174.232 174.900 -0.033 0.000 1.108 144 G CA -0.367 44.717 45.100 -0.026 0.000 0.761 144 G HN 0.641 nan 8.290 nan 0.000 0.611 145 A N 1.312 124.106 122.820 -0.043 0.000 2.601 145 A HA 0.860 5.180 4.320 -0.000 0.000 0.291 145 A C 0.210 177.740 177.584 -0.090 0.000 1.075 145 A CA -0.087 51.917 52.037 -0.055 0.000 0.671 145 A CB 1.010 20.003 19.000 -0.012 0.000 1.277 145 A HN 1.096 nan 8.150 nan 0.000 0.417 146 K N 0.674 120.976 120.400 -0.164 0.000 2.500 146 K HA 0.469 4.789 4.320 -0.000 0.000 0.206 146 K C 0.403 177.023 176.600 0.032 0.000 1.034 146 K CA 0.568 56.730 56.287 -0.208 0.000 1.179 146 K CB 0.573 32.623 32.500 -0.748 0.000 0.884 146 K HN 1.806 nan 8.250 nan 0.000 0.493 147 G N 1.793 110.628 108.800 0.060 0.000 2.906 147 G HA2 -0.131 3.829 3.960 -0.000 0.000 0.686 147 G HA3 -0.131 3.829 3.960 -0.000 0.000 0.686 147 G C -1.261 173.723 174.900 0.139 0.000 1.170 147 G CA -0.972 44.196 45.100 0.113 0.000 0.775 147 G HN 0.202 nan 8.290 nan 0.000 0.630 148 I N 0.836 121.459 120.570 0.090 0.000 2.689 148 I HA 0.918 5.088 4.170 -0.000 0.000 0.299 148 I C -0.634 175.520 176.117 0.062 0.000 1.059 148 I CA -1.460 59.898 61.300 0.095 0.000 1.055 148 I CB 2.031 40.072 38.000 0.068 0.000 1.243 148 I HN 0.751 nan 8.210 nan 0.000 0.425 149 K N 7.540 127.995 120.400 0.092 0.000 2.637 149 K HA 0.486 4.806 4.320 -0.000 0.000 0.248 149 K C -1.531 175.181 176.600 0.187 0.000 0.971 149 K CA -0.655 55.641 56.287 0.014 0.000 0.858 149 K CB 1.718 34.112 32.500 -0.178 0.000 1.170 149 K HN 0.501 nan 8.250 nan 0.000 0.443 150 V N 0.343 120.333 119.914 0.127 0.000 2.997 150 V HA 0.730 4.850 4.120 -0.000 0.000 0.311 150 V C -0.761 175.477 176.094 0.241 0.000 1.066 150 V CA -0.261 62.157 62.300 0.196 0.000 1.039 150 V CB 1.554 33.384 31.823 0.013 0.000 1.081 150 V HN 0.921 nan 8.190 nan 0.000 0.467 151 E N 1.701 122.117 120.200 0.360 0.000 2.304 151 E HA 0.653 5.003 4.350 -0.000 0.000 0.277 151 E C -1.078 175.666 176.600 0.240 0.000 0.898 151 E CA -0.419 56.167 56.400 0.310 0.000 0.764 151 E CB 2.041 31.980 29.700 0.399 0.000 1.216 151 E HN 1.304 nan 8.360 nan 0.000 0.419 152 V N 0.687 120.720 119.914 0.200 0.000 3.126 152 V HA 0.782 4.902 4.120 -0.000 0.000 0.314 152 V C -0.020 176.160 176.094 0.143 0.000 1.138 152 V CA -0.890 61.493 62.300 0.138 0.000 1.034 152 V CB 1.830 33.715 31.823 0.103 0.000 1.075 152 V HN 0.614 nan 8.190 nan 0.000 0.442 153 S N 0.663 116.418 115.700 0.092 0.000 2.603 153 S HA 0.659 5.129 4.470 -0.000 0.000 0.268 153 S C 0.660 175.309 174.600 0.081 0.000 1.317 153 S CA 0.204 58.452 58.200 0.081 0.000 1.012 153 S CB 1.266 64.491 63.200 0.042 0.000 0.926 153 S HN 1.348 nan 8.310 nan 0.000 0.539 154 G N 0.136 108.986 108.800 0.083 0.000 3.022 154 G HA2 0.383 4.343 3.960 -0.000 0.000 0.157 154 G HA3 0.383 4.343 3.960 -0.000 0.000 0.157 154 G C 0.041 174.986 174.900 0.074 0.000 1.468 154 G CA -0.704 44.444 45.100 0.080 0.000 1.058 154 G HN 0.695 nan 8.290 nan 0.000 0.581 155 R N -0.942 119.602 120.500 0.073 0.000 3.416 155 R HA -0.148 4.192 4.340 -0.000 0.000 0.263 155 R C -0.417 175.962 176.300 0.131 0.000 1.053 155 R CA -0.087 56.061 56.100 0.080 0.000 0.705 155 R CB -2.024 28.324 30.300 0.080 0.000 1.124 155 R HN 0.369 nan 8.270 nan 0.000 0.444 156 L N 0.387 121.671 121.223 0.102 0.000 2.514 156 L HA 0.057 4.397 4.340 -0.000 0.000 0.280 156 L C 1.921 178.765 176.870 -0.043 0.000 1.223 156 L CA 1.234 56.127 54.840 0.088 0.000 0.864 156 L CB 0.323 42.415 42.059 0.054 0.000 1.118 156 L HN 0.578 nan 8.230 nan 0.000 0.494 157 G N 1.574 110.200 108.800 -0.290 0.000 2.189 157 G HA2 -0.224 3.736 3.960 -0.000 0.000 0.267 157 G HA3 -0.224 3.736 3.960 -0.000 0.000 0.267 157 G C 0.983 175.623 174.900 -0.433 0.000 0.975 157 G CA 0.464 45.310 45.100 -0.424 0.000 0.644 157 G HN 1.584 nan 8.290 nan 0.000 0.537 158 G N -1.700 106.922 108.800 -0.296 0.000 2.179 158 G HA2 0.225 4.185 3.960 -0.000 0.000 0.260 158 G HA3 0.225 4.185 3.960 -0.000 0.000 0.260 158 G C 0.671 175.557 174.900 -0.023 0.000 0.977 158 G CA 1.347 46.400 45.100 -0.078 0.000 0.641 158 G HN 2.391 nan 8.290 nan 0.000 0.533 159 A N -0.871 121.929 122.820 -0.033 0.000 2.435 159 A HA 0.930 5.250 4.320 -0.000 0.000 0.296 159 A C -0.485 177.102 177.584 0.004 0.000 1.147 159 A CA 0.161 52.190 52.037 -0.013 0.000 0.775 159 A CB 1.820 20.805 19.000 -0.025 0.000 1.340 159 A HN 0.893 nan 8.150 nan 0.000 0.427 160 E N -0.227 119.977 120.200 0.006 0.000 2.287 160 E HA 0.523 4.873 4.350 -0.000 0.000 0.274 160 E C -0.599 176.005 176.600 0.006 0.000 0.896 160 E CA -0.182 56.226 56.400 0.013 0.000 0.788 160 E CB 1.083 30.794 29.700 0.019 0.000 1.244 160 E HN 0.695 nan 8.360 nan 0.000 0.408 161 I N 1.474 122.048 120.570 0.006 0.000 4.541 161 I HA 0.808 4.978 4.170 -0.000 0.000 0.337 161 I C -0.001 176.117 176.117 0.000 0.000 1.338 161 I CA -0.120 61.181 61.300 0.001 0.000 1.244 161 I CB 0.809 38.809 38.000 -0.001 0.000 1.417 161 I HN 0.523 nan 8.210 nan 0.000 0.501 162 A N 3.573 126.397 122.820 0.005 0.000 2.427 162 A HA 0.125 4.445 4.320 -0.000 0.000 0.680 162 A C 0.511 178.100 177.584 0.009 0.000 0.175 162 A CA 0.311 52.349 52.037 0.002 0.000 0.091 162 A CB -1.007 17.984 19.000 -0.014 0.000 3.937 162 A HN 0.793 nan 8.150 nan 0.000 0.543 163 R N 0.777 121.292 120.500 0.025 0.000 2.371 163 R HA 0.101 4.441 4.340 -0.000 0.000 0.261 163 R C -0.146 176.194 176.300 0.068 0.000 0.768 163 R CA 0.713 56.838 56.100 0.042 0.000 0.992 163 R CB -1.646 28.684 30.300 0.050 0.000 1.687 163 R HN 1.053 nan 8.270 nan 0.000 0.463 164 T N 2.967 117.561 114.554 0.067 0.000 2.819 164 T HA -0.020 4.330 4.350 -0.000 0.000 0.282 164 T C -0.099 174.686 174.700 0.143 0.000 1.013 164 T CA 0.942 63.103 62.100 0.101 0.000 1.159 164 T CB 0.704 69.627 68.868 0.091 0.000 1.007 164 T HN 0.127 nan 8.240 nan 0.000 0.514 165 E N 1.697 122.017 120.200 0.200 0.000 2.174 165 E HA 0.201 4.551 4.350 -0.000 0.000 0.282 165 E C -0.238 176.588 176.600 0.376 0.000 0.992 165 E CA -0.567 55.997 56.400 0.273 0.000 0.803 165 E CB 1.120 31.016 29.700 0.327 0.000 1.090 165 E HN 0.767 nan 8.360 nan 0.000 0.396 166 W N 4.062 125.435 121.300 0.122 0.000 3.305 166 W HA 0.111 4.771 4.660 -0.000 0.000 0.252 166 W C -0.785 175.869 176.519 0.226 0.000 0.929 166 W CA 0.442 57.849 57.345 0.104 0.000 2.186 166 W CB 0.283 29.734 29.460 -0.014 0.000 1.174 166 W HN 0.569 nan 8.180 nan 0.000 0.589 167 Y N 1.175 121.487 120.300 0.019 0.000 2.642 167 Y HA -0.199 4.351 4.550 -0.000 0.000 0.036 167 Y C 0.354 175.564 175.900 -1.151 0.000 1.839 167 Y CA 0.854 58.749 58.100 -0.342 0.000 1.317 167 Y CB -1.163 37.212 38.460 -0.142 0.000 1.971 167 Y HN 0.301 nan 8.280 nan 0.000 0.275 168 R N 1.983 121.795 120.500 -1.148 0.000 2.912 168 R HA 0.846 5.186 4.340 -0.000 0.000 0.262 168 R C -1.314 174.848 176.300 -0.231 0.000 1.057 168 R CA -0.862 54.802 56.100 -0.726 0.000 0.981 168 R CB 2.183 32.007 30.300 -0.794 0.000 1.201 168 R HN 0.574 nan 8.270 nan 0.000 0.484 169 E N 0.893 121.035 120.200 -0.097 0.000 2.647 169 E HA 0.316 4.666 4.350 -0.000 0.000 0.320 169 E C -0.843 175.768 176.600 0.018 0.000 0.951 169 E CA 0.576 56.980 56.400 0.007 0.000 0.809 169 E CB 1.146 30.882 29.700 0.060 0.000 1.295 169 E HN 0.840 nan 8.360 nan 0.000 0.407 170 G N 4.582 113.404 108.800 0.037 0.000 2.893 170 G HA2 -0.131 3.829 3.960 -0.000 0.000 0.222 170 G HA3 -0.131 3.829 3.960 -0.000 0.000 0.222 170 G C -0.977 173.964 174.900 0.067 0.000 1.345 170 G CA -0.005 45.127 45.100 0.055 0.000 1.129 170 G HN 0.815 nan 8.290 nan 0.000 0.560 171 R N -1.591 118.973 120.500 0.106 0.000 2.594 171 R HA 0.683 5.023 4.340 -0.000 0.000 0.265 171 R C -1.804 174.593 176.300 0.161 0.000 1.070 171 R CA -0.885 55.282 56.100 0.112 0.000 0.909 171 R CB 2.027 32.415 30.300 0.147 0.000 1.243 171 R HN 1.003 nan 8.270 nan 0.000 0.455 172 V N 3.107 123.031 119.914 0.016 0.000 2.595 172 V HA 0.333 4.453 4.120 -0.000 0.000 0.269 172 V C -1.881 174.078 176.094 -0.224 0.000 0.982 172 V CA -1.020 61.219 62.300 -0.102 0.000 0.873 172 V CB 1.376 33.147 31.823 -0.087 0.000 1.051 172 V HN 0.851 nan 8.190 nan 0.000 0.466 173 P HA 0.500 nan 4.420 nan 0.000 0.297 173 P C -0.215 176.915 177.300 -0.282 0.000 1.303 173 P CA -0.269 62.667 63.100 -0.274 0.000 0.753 173 P CB 2.024 33.537 31.700 -0.312 0.000 1.281 174 L N -3.256 117.847 121.223 -0.200 0.000 4.368 174 L HA 0.146 4.486 4.340 -0.000 0.000 0.430 174 L C 1.765 178.533 176.870 -0.170 0.000 1.098 174 L CA 0.632 55.348 54.840 -0.208 0.000 1.557 174 L CB -0.972 40.953 42.059 -0.223 0.000 1.638 174 L HN 0.278 nan 8.230 nan 0.000 0.622 175 H N -0.462 118.539 119.070 -0.115 0.000 2.290 175 H HA 0.021 4.577 4.556 -0.000 0.000 0.298 175 H C 0.203 175.494 175.328 -0.061 0.000 1.087 175 H CA 2.068 58.071 56.048 -0.076 0.000 1.291 175 H CB -0.113 29.612 29.762 -0.062 0.000 1.369 175 H HN 0.174 nan 8.280 nan 0.000 0.492 176 T N 2.472 117.056 114.554 0.050 0.000 2.794 176 T HA 0.088 4.438 4.350 -0.000 0.000 0.296 176 T C 0.600 175.297 174.700 -0.005 0.000 0.949 176 T CA -0.289 61.823 62.100 0.021 0.000 1.101 176 T CB 0.943 69.824 68.868 0.022 0.000 0.905 176 T HN 0.128 nan 8.240 nan 0.000 0.516 177 L N 3.089 124.317 121.223 0.008 0.000 2.700 177 L HA 0.323 4.663 4.340 -0.000 0.000 0.234 177 L C 1.699 178.579 176.870 0.016 0.000 1.156 177 L CA 0.677 55.518 54.840 0.002 0.000 0.946 177 L CB -0.771 41.289 42.059 0.002 0.000 1.216 177 L HN 0.602 nan 8.230 nan 0.000 0.493 178 R N -0.233 120.284 120.500 0.028 0.000 2.419 178 R HA 0.358 4.698 4.340 -0.000 0.000 0.235 178 R C 0.664 177.005 176.300 0.068 0.000 0.899 178 R CA 0.107 56.231 56.100 0.040 0.000 1.048 178 R CB 1.044 31.365 30.300 0.036 0.000 1.182 178 R HN 0.136 nan 8.270 nan 0.000 0.544 179 A N 2.222 125.095 122.820 0.090 0.000 2.279 179 A HA 0.229 4.549 4.320 -0.000 0.000 0.306 179 A C -0.887 176.808 177.584 0.184 0.000 1.300 179 A CA -0.446 51.708 52.037 0.195 0.000 0.925 179 A CB 0.218 19.338 19.000 0.200 0.000 1.152 179 A HN 0.025 nan 8.150 nan 0.000 0.544 180 D N 2.687 123.225 120.400 0.231 0.000 2.233 180 D HA 0.481 5.121 4.640 -0.000 0.000 0.240 180 D C -0.414 176.020 176.300 0.223 0.000 1.074 180 D CA 0.302 54.397 54.000 0.158 0.000 0.838 180 D CB 1.795 42.649 40.800 0.090 0.000 1.124 180 D HN 0.424 nan 8.370 nan 0.000 0.475 181 I N 1.438 122.103 120.570 0.157 0.000 2.465 181 I HA 0.163 4.333 4.170 -0.000 0.000 0.291 181 I C -0.238 175.974 176.117 0.158 0.000 1.014 181 I CA -0.883 60.532 61.300 0.190 0.000 1.093 181 I CB 1.891 39.960 38.000 0.114 0.000 1.267 181 I HN 0.099 nan 8.210 nan 0.000 0.431 182 D N 4.715 125.213 120.400 0.165 0.000 2.283 182 D HA 0.487 5.127 4.640 -0.000 0.000 0.248 182 D C -1.187 175.221 176.300 0.179 0.000 1.072 182 D CA 0.087 54.160 54.000 0.123 0.000 0.929 182 D CB 1.189 42.027 40.800 0.064 0.000 1.182 182 D HN 0.383 nan 8.370 nan 0.000 0.433 183 Y N 0.708 120.965 120.300 -0.070 0.000 2.409 183 Y HA 0.374 4.924 4.550 -0.000 0.000 0.321 183 Y C -1.970 173.815 175.900 -0.191 0.000 1.209 183 Y CA -0.702 57.275 58.100 -0.206 0.000 1.086 183 Y CB 1.151 39.456 38.460 -0.259 0.000 1.320 183 Y HN 0.534 nan 8.280 nan 0.000 0.440 184 N N 1.351 119.411 118.700 -1.068 0.000 2.732 184 N HA 0.791 5.531 4.740 -0.000 0.000 0.259 184 N C -1.817 172.951 175.510 -1.237 0.000 1.402 184 N CA -0.581 51.913 53.050 -0.926 0.000 0.829 184 N CB 2.490 40.708 38.487 -0.449 0.000 1.495 184 N HN 0.561 nan 8.380 nan 0.000 0.511 185 T N -0.065 114.047 114.554 -0.737 0.000 2.907 185 T HA 0.834 5.183 4.350 -0.000 0.000 0.292 185 T C -1.126 173.404 174.700 -0.284 0.000 1.043 185 T CA -0.707 61.104 62.100 -0.481 0.000 1.003 185 T CB 1.365 70.054 68.868 -0.298 0.000 1.084 185 T HN 0.638 nan 8.240 nan 0.000 0.483 186 S N 0.792 116.368 115.700 -0.206 0.000 2.636 186 S HA 0.760 5.230 4.470 -0.000 0.000 0.266 186 S C -2.093 172.444 174.600 -0.104 0.000 1.147 186 S CA -1.082 57.035 58.200 -0.139 0.000 0.815 186 S CB 1.975 65.099 63.200 -0.128 0.000 1.119 186 S HN 0.540 nan 8.310 nan 0.000 0.470 187 E N -0.236 119.919 120.200 -0.075 0.000 2.321 187 E HA 0.765 5.115 4.350 -0.000 0.000 0.278 187 E C -0.501 176.077 176.600 -0.036 0.000 0.902 187 E CA -0.311 56.057 56.400 -0.054 0.000 0.758 187 E CB 2.044 31.714 29.700 -0.051 0.000 1.213 187 E HN 0.998 nan 8.360 nan 0.000 0.426 188 A N 2.167 124.972 122.820 -0.026 0.000 2.246 188 A HA 0.658 4.978 4.320 -0.000 0.000 0.291 188 A C -0.873 176.738 177.584 0.045 0.000 1.103 188 A CA -0.070 51.964 52.037 -0.006 0.000 0.844 188 A CB 0.565 19.546 19.000 -0.033 0.000 1.136 188 A HN 0.613 nan 8.150 nan 0.000 0.500 189 H N -0.850 118.163 119.070 -0.094 0.000 2.667 189 H HA 0.613 5.169 4.556 -0.000 0.000 0.353 189 H C -0.234 175.013 175.328 -0.136 0.000 1.072 189 H CA 0.263 56.246 56.048 -0.109 0.000 1.214 189 H CB 1.580 31.300 29.762 -0.071 0.000 1.600 189 H HN 0.914 nan 8.280 nan 0.000 0.527 190 T N 0.026 114.214 114.554 -0.611 0.000 2.907 190 T HA 0.295 4.645 4.350 -0.000 0.000 0.290 190 T C 0.591 174.913 174.700 -0.629 0.000 1.066 190 T CA -0.265 61.484 62.100 -0.585 0.000 1.012 190 T CB 1.201 69.669 68.868 -0.667 0.000 1.184 190 T HN 0.536 nan 8.240 nan 0.000 0.522 191 T N -0.876 113.496 114.554 -0.302 0.000 3.278 191 T HA 0.187 4.537 4.350 -0.000 0.000 0.251 191 T C 0.441 175.169 174.700 0.048 0.000 1.039 191 T CA -0.007 62.018 62.100 -0.126 0.000 0.935 191 T CB -1.159 67.697 68.868 -0.020 0.000 1.034 191 T HN 0.878 nan 8.240 nan 0.000 0.575 192 Y N -1.847 118.377 120.300 -0.128 0.000 2.791 192 Y HA 0.603 5.153 4.550 -0.000 0.000 0.263 192 Y C 0.385 176.244 175.900 -0.068 0.000 1.089 192 Y CA -0.911 57.141 58.100 -0.080 0.000 1.253 192 Y CB 0.190 38.609 38.460 -0.068 0.000 1.360 192 Y HN 0.408 nan 8.280 nan 0.000 0.569 193 G N 0.357 109.005 108.800 -0.252 0.000 2.539 193 G HA2 0.088 4.048 3.960 -0.000 0.000 0.686 193 G HA3 0.088 4.048 3.960 -0.000 0.000 0.686 193 G C -1.077 173.688 174.900 -0.224 0.000 1.258 193 G CA -0.728 44.282 45.100 -0.149 0.000 0.846 193 G HN 0.488 nan 8.290 nan 0.000 0.647 194 V N 1.573 121.472 119.914 -0.024 0.000 2.763 194 V HA 0.385 4.505 4.120 -0.000 0.000 0.306 194 V C 0.914 176.966 176.094 -0.069 0.000 1.059 194 V CA -0.254 62.052 62.300 0.009 0.000 1.138 194 V CB 0.955 32.809 31.823 0.052 0.000 0.940 194 V HN 0.637 nan 8.190 nan 0.000 0.489 195 I N 2.772 123.298 120.570 -0.074 0.000 2.509 195 I HA 0.488 4.658 4.170 -0.000 0.000 0.293 195 I C 0.757 176.855 176.117 -0.031 0.000 1.020 195 I CA -0.069 61.190 61.300 -0.069 0.000 1.088 195 I CB 1.431 39.361 38.000 -0.117 0.000 1.267 195 I HN 0.769 nan 8.210 nan 0.000 0.430 196 G N 4.903 113.699 108.800 -0.006 0.000 2.527 196 G HA2 0.475 4.435 3.960 -0.000 0.000 0.248 196 G HA3 0.475 4.435 3.960 -0.000 0.000 0.248 196 G C -0.645 174.251 174.900 -0.007 0.000 1.231 196 G CA -0.118 44.982 45.100 -0.000 0.000 0.838 196 G HN 0.376 nan 8.290 nan 0.000 0.570 197 V N 1.311 121.201 119.914 -0.040 0.000 2.623 197 V HA 0.591 4.711 4.120 -0.000 0.000 0.304 197 V C -0.383 175.633 176.094 -0.129 0.000 1.054 197 V CA -0.888 61.376 62.300 -0.059 0.000 0.882 197 V CB 1.869 33.650 31.823 -0.071 0.000 1.002 197 V HN 0.839 nan 8.190 nan 0.000 0.424 198 K N 2.942 123.255 120.400 -0.145 0.000 2.550 198 K HA 0.744 5.064 4.320 -0.000 0.000 0.252 198 K C -1.320 175.065 176.600 -0.358 0.000 0.943 198 K CA -0.711 55.332 56.287 -0.407 0.000 0.806 198 K CB 2.848 35.029 32.500 -0.531 0.000 1.289 198 K HN 0.648 nan 8.250 nan 0.000 0.435 199 V N -1.168 118.466 119.914 -0.467 0.000 2.531 199 V HA 0.659 4.779 4.120 -0.000 0.000 0.301 199 V C -1.267 174.802 176.094 -0.042 0.000 1.034 199 V CA -0.625 61.598 62.300 -0.128 0.000 0.865 199 V CB 1.146 32.885 31.823 -0.140 0.000 0.995 199 V HN 0.764 nan 8.190 nan 0.000 0.424 200 W N 5.590 126.950 121.300 0.101 0.000 2.543 200 W HA 0.668 5.328 4.660 -0.000 0.000 0.318 200 W C -1.414 175.149 176.519 0.073 0.000 1.002 200 W CA -0.607 56.815 57.345 0.129 0.000 1.302 200 W CB 2.208 31.709 29.460 0.069 0.000 1.299 200 W HN 0.536 nan 8.180 nan 0.000 0.424 201 I N 3.027 123.763 120.570 0.276 0.000 2.404 201 I HA 0.276 4.446 4.170 -0.000 0.000 0.293 201 I C -0.312 175.964 176.117 0.264 0.000 0.992 201 I CA -0.777 60.645 61.300 0.204 0.000 1.149 201 I CB 1.111 39.179 38.000 0.112 0.000 1.315 201 I HN 0.115 nan 8.210 nan 0.000 0.446 202 F N 6.677 126.664 119.950 0.062 0.000 2.395 202 F HA 0.501 5.028 4.527 -0.000 0.000 0.347 202 F C -0.442 175.376 175.800 0.029 0.000 1.157 202 F CA -1.145 56.882 58.000 0.045 0.000 1.272 202 F CB -0.116 38.904 39.000 0.034 0.000 1.607 202 F HN 0.334 nan 8.300 nan 0.000 0.571 203 K N 3.364 123.821 120.400 0.095 0.000 2.450 203 K HA 0.771 5.091 4.320 -0.000 0.000 0.257 203 K C -0.350 176.261 176.600 0.018 0.000 0.953 203 K CA -0.830 55.420 56.287 -0.061 0.000 0.844 203 K CB 1.735 34.205 32.500 -0.050 0.000 1.103 203 K HN 0.702 nan 8.250 nan 0.000 0.429 204 G N 1.817 110.598 108.800 -0.031 0.000 2.321 204 G HA2 0.228 4.188 3.960 -0.000 0.000 0.339 204 G HA3 0.228 4.188 3.960 -0.000 0.000 0.339 204 G C -1.996 172.961 174.900 0.095 0.000 1.518 204 G CA -0.818 44.306 45.100 0.040 0.000 0.994 204 G HN 0.476 nan 8.290 nan 0.000 0.668 205 E N -0.364 119.875 120.200 0.064 0.000 2.422 205 E HA 0.654 5.004 4.350 -0.000 0.000 0.289 205 E C -1.565 175.062 176.600 0.045 0.000 0.985 205 E CA -0.637 55.808 56.400 0.076 0.000 0.812 205 E CB 1.713 31.456 29.700 0.070 0.000 1.226 205 E HN 0.977 nan 8.360 nan 0.000 0.419 206 I N 0.000 120.595 120.570 0.042 0.000 2.984 206 I HA 0.000 4.170 4.170 -0.000 0.000 0.288 206 I CA 0.000 61.316 61.300 0.027 0.000 1.566 206 I CB 0.000 38.012 38.000 0.020 0.000 1.214 206 I HN 0.000 nan 8.210 nan 0.000 0.494