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 1loq_1_A DATA FIRST_RESID 14 DATA SEQUENCE RLILAMDLMN RDDALRVTGE VREYIDTVKI GYPLVLSEGM DIIAEFRKRF DATA SEQUENCE GXRIIADFKV ADIPETNEKI CRATFKAGAD AIIVHGFPGA DSVRACLNVA DATA SEQUENCE EEMGREVFLL TEMSHPGAEM FIQGAADEIA RMGVDLGVKN YVGPSTRPER DATA SEQUENCE LSRLREIIGQ DSFLISPGVG AQGGDPGETL RFADAIIVGR SIYLADNPAA DATA SEQUENCE AAAGIIESI 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 14 R HA 0.000 nan 4.340 nan 0.000 0.208 14 R C 0.000 176.345 176.300 0.076 0.000 0.893 14 R CA 0.000 56.156 56.100 0.094 0.000 0.921 14 R CB 0.000 30.343 30.300 0.071 0.000 0.687 15 L N 1.510 122.781 121.223 0.080 0.000 2.356 15 L HA 0.632 4.972 4.340 0.001 0.000 0.277 15 L C -1.087 175.823 176.870 0.067 0.000 0.996 15 L CA -0.643 54.236 54.840 0.066 0.000 0.822 15 L CB 1.470 43.572 42.059 0.070 0.000 1.256 15 L HN 0.086 nan 8.230 nan 0.000 0.413 16 I N 5.536 126.135 120.570 0.048 0.000 2.406 16 I HA 0.316 4.486 4.170 0.001 0.000 0.290 16 I C -0.830 175.305 176.117 0.029 0.000 0.999 16 I CA -0.871 60.452 61.300 0.037 0.000 1.124 16 I CB 1.874 39.883 38.000 0.015 0.000 1.289 16 I HN 0.469 nan 8.210 nan 0.000 0.441 17 L N 7.057 128.302 121.223 0.036 0.000 2.281 17 L HA 0.534 4.874 4.340 0.001 0.000 0.285 17 L C 0.316 177.212 176.870 0.044 0.000 1.074 17 L CA 0.105 54.975 54.840 0.050 0.000 0.817 17 L CB 0.988 43.080 42.059 0.055 0.000 1.168 17 L HN 0.691 nan 8.230 nan 0.000 0.434 18 A N 6.276 129.141 122.820 0.077 0.000 2.506 18 A HA 0.425 4.745 4.320 0.001 0.000 0.320 18 A C 0.014 177.667 177.584 0.115 0.000 1.424 18 A CA -0.500 51.582 52.037 0.074 0.000 1.044 18 A CB -0.395 18.663 19.000 0.097 0.000 1.140 18 A HN 0.745 nan 8.150 nan 0.000 0.538 19 M N 3.043 122.639 119.600 -0.007 0.000 2.725 19 M HA 0.235 4.716 4.480 0.001 0.000 0.322 19 M C -0.605 175.563 176.300 -0.220 0.000 1.393 19 M CA -0.749 54.486 55.300 -0.108 0.000 1.452 19 M CB -0.438 32.113 32.600 -0.081 0.000 1.242 19 M HN 0.507 nan 8.290 nan 0.000 0.487 20 D N 3.514 123.688 120.400 -0.378 0.000 2.402 20 D HA 0.164 4.804 4.640 0.001 0.000 0.216 20 D C 0.107 176.156 176.300 -0.419 0.000 1.128 20 D CA 0.161 53.981 54.000 -0.299 0.000 0.833 20 D CB 0.182 40.949 40.800 -0.056 0.000 0.971 20 D HN 0.474 nan 8.370 nan 0.000 0.503 21 L N 1.262 122.130 121.223 -0.592 0.000 2.461 21 L HA 0.115 4.455 4.340 0.001 0.000 0.272 21 L C 2.089 178.861 176.870 -0.162 0.000 1.197 21 L CA -0.127 54.497 54.840 -0.359 0.000 0.836 21 L CB 0.796 42.684 42.059 -0.285 0.000 1.105 21 L HN -0.037 nan 8.230 nan 0.000 0.477 22 M N 0.412 119.961 119.600 -0.084 0.000 2.501 22 M HA 0.085 4.566 4.480 0.001 0.000 0.261 22 M C 0.623 176.916 176.300 -0.012 0.000 1.129 22 M CA 0.796 56.073 55.300 -0.039 0.000 1.126 22 M CB 0.112 32.700 32.600 -0.019 0.000 1.359 22 M HN 0.524 nan 8.290 nan 0.000 0.471 23 N N 2.048 120.745 118.700 -0.004 0.000 2.434 23 N HA 0.119 4.860 4.740 0.001 0.000 0.272 23 N C 0.456 175.995 175.510 0.049 0.000 1.040 23 N CA -0.066 52.997 53.050 0.022 0.000 0.956 23 N CB 1.363 39.863 38.487 0.022 0.000 1.108 23 N HN 0.387 nan 8.380 nan 0.000 0.481 24 R N 3.394 123.935 120.500 0.069 0.000 2.096 24 R HA -0.166 4.175 4.340 0.001 0.000 0.240 24 R C 0.467 176.839 176.300 0.121 0.000 1.139 24 R CA 1.859 58.031 56.100 0.119 0.000 0.952 24 R CB 0.018 30.383 30.300 0.107 0.000 0.854 24 R HN 0.614 nan 8.270 nan 0.000 0.436 25 D N 0.558 121.005 120.400 0.079 0.000 2.097 25 D HA -0.152 4.489 4.640 0.001 0.000 0.195 25 D C 1.484 177.827 176.300 0.072 0.000 0.989 25 D CA 1.332 55.373 54.000 0.068 0.000 0.827 25 D CB -0.365 40.462 40.800 0.047 0.000 0.966 25 D HN 0.331 nan 8.370 nan 0.000 0.456 26 D N 0.675 121.112 120.400 0.062 0.000 2.117 26 D HA -0.077 4.563 4.640 0.001 0.000 0.198 26 D C 2.053 178.396 176.300 0.072 0.000 0.982 26 D CA 1.109 55.142 54.000 0.055 0.000 0.828 26 D CB -0.280 40.542 40.800 0.035 0.000 0.967 26 D HN 0.124 nan 8.370 nan 0.000 0.464 27 A N 0.894 123.775 122.820 0.102 0.000 1.902 27 A HA -0.123 4.198 4.320 0.001 0.000 0.217 27 A C 2.410 180.145 177.584 0.251 0.000 1.181 27 A CA 0.926 53.073 52.037 0.183 0.000 0.623 27 A CB -0.771 18.378 19.000 0.249 0.000 0.818 27 A HN 0.186 nan 8.150 nan 0.000 0.443 28 L N -1.236 120.114 121.223 0.211 0.000 2.056 28 L HA -0.150 4.190 4.340 0.001 0.000 0.207 28 L C 2.787 179.724 176.870 0.112 0.000 1.078 28 L CA 1.580 56.511 54.840 0.151 0.000 0.749 28 L CB -0.479 41.653 42.059 0.121 0.000 0.901 28 L HN 0.467 nan 8.230 nan 0.000 0.433 29 R N 0.180 120.730 120.500 0.083 0.000 2.082 29 R HA -0.163 4.178 4.340 0.001 0.000 0.234 29 R C 2.225 178.541 176.300 0.027 0.000 1.136 29 R CA 1.961 58.096 56.100 0.058 0.000 0.935 29 R CB -0.307 30.025 30.300 0.053 0.000 0.842 29 R HN 0.131 nan 8.270 nan 0.000 0.430 30 V N 0.579 120.510 119.914 0.028 0.000 2.343 30 V HA -0.227 3.893 4.120 0.001 0.000 0.247 30 V C 2.305 178.369 176.094 -0.050 0.000 1.051 30 V CA 2.325 64.638 62.300 0.020 0.000 1.036 30 V CB -0.626 31.235 31.823 0.064 0.000 0.654 30 V HN 0.510 nan 8.190 nan 0.000 0.451 31 T N 0.379 114.849 114.554 -0.139 0.000 2.746 31 T HA -0.126 4.225 4.350 0.001 0.000 0.267 31 T C 1.902 176.255 174.700 -0.579 0.000 1.039 31 T CA 1.567 63.430 62.100 -0.395 0.000 1.142 31 T CB -0.635 67.856 68.868 -0.628 0.000 0.866 31 T HN 0.623 nan 8.240 nan 0.000 0.444 32 G N 1.112 109.643 108.800 -0.448 0.000 2.408 32 G HA2 -0.159 3.801 3.960 0.001 0.000 0.217 32 G HA3 -0.159 3.801 3.960 0.001 0.000 0.217 32 G C 1.438 176.312 174.900 -0.044 0.000 1.150 32 G CA 0.491 45.509 45.100 -0.136 0.000 0.776 32 G HN 0.508 nan 8.290 nan 0.000 0.542 33 E N -0.192 119.996 120.200 -0.021 0.000 2.150 33 E HA -0.064 4.287 4.350 0.001 0.000 0.193 33 E C 2.396 179.042 176.600 0.078 0.000 0.985 33 E CA 1.224 57.645 56.400 0.034 0.000 0.814 33 E CB 0.028 29.752 29.700 0.039 0.000 0.752 33 E HN 0.499 nan 8.360 nan 0.000 0.466 34 V N -1.332 118.613 119.914 0.053 0.000 3.483 34 V HA 0.246 4.366 4.120 0.001 0.000 0.301 34 V C 1.686 177.858 176.094 0.129 0.000 1.389 34 V CA -0.130 62.276 62.300 0.175 0.000 1.101 34 V CB 0.435 32.328 31.823 0.117 0.000 0.971 34 V HN -0.036 nan 8.190 nan 0.000 0.434 35 R N 3.308 123.802 120.500 -0.009 0.000 2.139 35 R HA -0.218 4.123 4.340 0.001 0.000 0.243 35 R C 2.080 178.346 176.300 -0.057 0.000 1.145 35 R CA 2.455 58.526 56.100 -0.048 0.000 0.976 35 R CB -0.681 29.591 30.300 -0.046 0.000 0.866 35 R HN 0.854 nan 8.270 nan 0.000 0.449 36 E N -1.353 118.755 120.200 -0.154 0.000 2.418 36 E HA -0.191 4.159 4.350 0.001 0.000 0.197 36 E C 0.691 177.033 176.600 -0.430 0.000 1.026 36 E CA 0.960 57.163 56.400 -0.327 0.000 0.862 36 E CB -0.213 29.198 29.700 -0.482 0.000 0.799 36 E HN 0.580 nan 8.360 nan 0.000 0.518 37 Y N 1.273 121.571 120.300 -0.002 0.000 2.449 37 Y HA 0.305 4.855 4.550 0.001 0.000 0.254 37 Y C 1.194 177.098 175.900 0.007 0.000 1.140 37 Y CA -0.552 57.549 58.100 0.003 0.000 1.272 37 Y CB 0.383 38.843 38.460 -0.000 0.000 1.114 37 Y HN 0.116 nan 8.280 nan 0.000 0.525 38 I N -2.707 117.929 120.570 0.110 0.000 3.067 38 I HA 0.521 4.692 4.170 0.001 0.000 0.312 38 I C -0.263 175.887 176.117 0.054 0.000 1.073 38 I CA -0.940 60.409 61.300 0.082 0.000 1.016 38 I CB 2.454 40.495 38.000 0.068 0.000 1.227 38 I HN -0.087 nan 8.210 nan 0.000 0.456 39 D N -0.277 120.160 120.400 0.062 0.000 2.525 39 D HA 0.218 4.858 4.640 0.001 0.000 0.231 39 D C -0.081 176.258 176.300 0.065 0.000 1.216 39 D CA 0.039 54.074 54.000 0.059 0.000 0.813 39 D CB 0.817 41.654 40.800 0.063 0.000 1.108 39 D HN 0.596 nan 8.370 nan 0.000 0.524 40 T N -0.222 114.371 114.554 0.066 0.000 2.932 40 T HA 0.520 4.870 4.350 0.001 0.000 0.318 40 T C -1.252 173.477 174.700 0.047 0.000 1.265 40 T CA -0.626 61.511 62.100 0.060 0.000 1.036 40 T CB 2.610 71.515 68.868 0.062 0.000 1.209 40 T HN -0.155 nan 8.240 nan 0.000 0.484 41 V N 2.671 122.614 119.914 0.048 0.000 2.448 41 V HA 0.513 4.633 4.120 0.001 0.000 0.295 41 V C 0.023 176.097 176.094 -0.035 0.000 1.025 41 V CA -0.859 61.464 62.300 0.037 0.000 0.859 41 V CB 1.706 33.606 31.823 0.128 0.000 0.988 41 V HN 0.737 nan 8.190 nan 0.000 0.431 42 K N 5.445 125.807 120.400 -0.064 0.000 2.234 42 K HA 0.610 4.930 4.320 0.001 0.000 0.277 42 K C -1.075 175.439 176.600 -0.142 0.000 1.038 42 K CA -0.391 55.821 56.287 -0.125 0.000 0.888 42 K CB 0.735 33.164 32.500 -0.118 0.000 1.091 42 K HN 0.625 nan 8.250 nan 0.000 0.467 43 I N 3.439 123.891 120.570 -0.196 0.000 2.404 43 I HA 0.390 4.561 4.170 0.001 0.000 0.293 43 I C 0.539 176.569 176.117 -0.145 0.000 0.992 43 I CA -0.665 60.513 61.300 -0.203 0.000 1.149 43 I CB 2.021 39.859 38.000 -0.268 0.000 1.315 43 I HN 0.790 nan 8.210 nan 0.000 0.446 44 G N 3.288 112.053 108.800 -0.058 0.000 3.211 44 G HA2 0.316 4.276 3.960 0.001 0.000 0.262 44 G HA3 0.316 4.276 3.960 0.001 0.000 0.262 44 G C 0.021 174.954 174.900 0.056 0.000 1.352 44 G CA -0.260 44.849 45.100 0.016 0.000 1.004 44 G HN 0.578 nan 8.290 nan 0.000 0.559 45 Y N 0.387 120.730 120.300 0.071 0.000 2.293 45 Y HA -0.040 4.511 4.550 0.001 0.000 0.291 45 Y C 0.006 175.870 175.900 -0.059 0.000 1.137 45 Y CA 0.974 59.023 58.100 -0.085 0.000 1.202 45 Y CB -0.479 37.890 38.460 -0.152 0.000 0.990 45 Y HN 0.312 nan 8.280 nan 0.000 0.537 46 P HA -0.216 nan 4.420 nan 0.000 0.215 46 P C 1.538 178.842 177.300 0.007 0.000 1.153 46 P CA 1.287 64.410 63.100 0.038 0.000 0.853 46 P CB 0.043 31.750 31.700 0.012 0.000 0.788 47 L N -1.187 120.027 121.223 -0.014 0.000 2.127 47 L HA -0.012 4.329 4.340 0.001 0.000 0.203 47 L C 2.140 179.008 176.870 -0.004 0.000 1.080 47 L CA 1.552 56.368 54.840 -0.039 0.000 0.768 47 L CB -1.060 40.932 42.059 -0.111 0.000 0.924 47 L HN -0.227 nan 8.230 nan 0.000 0.444 48 V N -0.037 119.897 119.914 0.033 0.000 2.427 48 V HA -0.257 3.864 4.120 0.001 0.000 0.248 48 V C 2.442 178.562 176.094 0.043 0.000 1.051 48 V CA 1.826 64.162 62.300 0.061 0.000 1.048 48 V CB -0.481 31.421 31.823 0.131 0.000 0.666 48 V HN 0.407 nan 8.190 nan 0.000 0.456 49 L N -0.684 120.564 121.223 0.041 0.000 2.465 49 L HA -0.040 4.300 4.340 0.001 0.000 0.224 49 L C 2.271 179.134 176.870 -0.012 0.000 1.145 49 L CA 0.814 55.647 54.840 -0.012 0.000 0.834 49 L CB -0.331 41.697 42.059 -0.052 0.000 0.944 49 L HN 0.292 nan 8.230 nan 0.000 0.451 50 S N -0.961 114.739 115.700 0.001 0.000 2.468 50 S HA 0.031 4.502 4.470 0.001 0.000 0.226 50 S C 1.518 176.122 174.600 0.007 0.000 1.051 50 S CA 0.463 58.663 58.200 -0.000 0.000 0.943 50 S CB 0.290 63.490 63.200 -0.001 0.000 0.810 50 S HN 0.347 nan 8.310 nan 0.000 0.509 51 E N 0.463 120.672 120.200 0.014 0.000 2.526 51 E HA 0.347 4.698 4.350 0.001 0.000 0.208 51 E C 0.734 177.352 176.600 0.030 0.000 0.997 51 E CA 0.201 56.617 56.400 0.026 0.000 0.961 51 E CB 0.989 30.712 29.700 0.039 0.000 1.030 51 E HN 0.410 nan 8.360 nan 0.000 0.483 52 G N 1.743 110.558 108.800 0.026 0.000 2.690 52 G HA2 -0.216 3.744 3.960 0.001 0.000 0.686 52 G HA3 -0.216 3.744 3.960 0.001 0.000 0.686 52 G C 0.595 175.523 174.900 0.047 0.000 1.277 52 G CA -0.224 44.895 45.100 0.031 0.000 0.799 52 G HN -0.061 nan 8.290 nan 0.000 0.613 53 M N 0.334 119.968 119.600 0.056 0.000 2.358 53 M HA -0.036 4.444 4.480 0.001 0.000 0.264 53 M C 1.826 178.168 176.300 0.070 0.000 1.064 53 M CA 1.627 56.975 55.300 0.080 0.000 1.093 53 M CB -0.891 31.762 32.600 0.088 0.000 1.401 53 M HN 0.610 nan 8.290 nan 0.000 0.440 54 D N 0.380 120.816 120.400 0.060 0.000 2.309 54 D HA -0.102 4.539 4.640 0.001 0.000 0.212 54 D C 1.776 178.125 176.300 0.081 0.000 0.968 54 D CA 0.615 54.652 54.000 0.062 0.000 0.882 54 D CB -0.265 40.566 40.800 0.052 0.000 0.918 54 D HN 0.291 nan 8.370 nan 0.000 0.503 55 I N 0.591 121.211 120.570 0.082 0.000 2.454 55 I HA -0.194 3.977 4.170 0.001 0.000 0.254 55 I C 1.938 178.131 176.117 0.127 0.000 1.156 55 I CA 0.750 62.122 61.300 0.120 0.000 1.433 55 I CB 0.031 38.065 38.000 0.057 0.000 1.082 55 I HN -0.047 nan 8.210 nan 0.000 0.432 56 I N 0.039 120.647 120.570 0.063 0.000 2.202 56 I HA -0.278 3.892 4.170 0.001 0.000 0.242 56 I C 2.553 178.746 176.117 0.127 0.000 1.091 56 I CA 1.355 62.688 61.300 0.054 0.000 1.368 56 I CB -0.612 37.403 38.000 0.025 0.000 1.058 56 I HN 0.240 nan 8.210 nan 0.000 0.410 57 A N 0.096 122.978 122.820 0.104 0.000 1.969 57 A HA -0.249 4.072 4.320 0.001 0.000 0.218 57 A C 2.274 179.918 177.584 0.100 0.000 1.169 57 A CA 1.790 53.882 52.037 0.091 0.000 0.635 57 A CB -0.597 18.441 19.000 0.063 0.000 0.810 57 A HN 0.509 nan 8.150 nan 0.000 0.445 58 E N -1.204 119.074 120.200 0.130 0.000 2.051 58 E HA -0.190 4.160 4.350 0.001 0.000 0.192 58 E C 1.619 178.275 176.600 0.093 0.000 0.991 58 E CA 1.267 57.725 56.400 0.096 0.000 0.799 58 E CB -0.254 29.523 29.700 0.128 0.000 0.748 58 E HN 0.535 nan 8.360 nan 0.000 0.449 59 F N 1.020 120.989 119.950 0.032 0.000 2.134 59 F HA -0.075 4.453 4.527 0.001 0.000 0.299 59 F C 2.659 178.524 175.800 0.107 0.000 1.097 59 F CA 1.516 59.597 58.000 0.136 0.000 1.264 59 F CB -0.381 38.749 39.000 0.217 0.000 1.001 59 F HN -0.022 nan 8.300 nan 0.000 0.479 60 R N 0.532 121.183 120.500 0.251 0.000 2.081 60 R HA -0.205 4.135 4.340 0.001 0.000 0.235 60 R C 2.362 178.695 176.300 0.054 0.000 1.131 60 R CA 1.832 58.021 56.100 0.148 0.000 0.960 60 R CB -0.236 30.130 30.300 0.110 0.000 0.856 60 R HN 0.220 nan 8.270 nan 0.000 0.436 61 K N 0.170 120.570 120.400 0.001 0.000 2.001 61 K HA -0.195 4.125 4.320 0.001 0.000 0.208 61 K C 2.263 178.771 176.600 -0.154 0.000 1.048 61 K CA 1.507 57.759 56.287 -0.058 0.000 0.932 61 K CB -0.147 32.318 32.500 -0.058 0.000 0.715 61 K HN 0.041 nan 8.250 nan 0.000 0.437 62 R N -0.669 119.638 120.500 -0.322 0.000 2.081 62 R HA -0.098 4.242 4.340 0.001 0.000 0.235 62 R C 1.678 177.601 176.300 -0.628 0.000 1.131 62 R CA 1.973 57.703 56.100 -0.617 0.000 0.960 62 R CB -0.111 29.535 30.300 -1.091 0.000 0.856 62 R HN 0.255 nan 8.270 nan 0.000 0.436 63 F N -0.591 119.306 119.950 -0.088 0.000 2.717 63 F HA 0.368 4.896 4.527 0.001 0.000 0.297 63 F C 1.261 177.049 175.800 -0.020 0.000 1.113 63 F CA 0.078 58.039 58.000 -0.065 0.000 1.319 63 F CB 0.575 39.525 39.000 -0.085 0.000 1.097 63 F HN 0.283 nan 8.300 nan 0.000 0.595 67 I N 3.838 124.433 120.570 0.042 0.000 2.418 67 I HA 0.473 4.644 4.170 0.001 0.000 0.287 67 I C 0.332 176.412 176.117 -0.062 0.000 1.008 67 I CA -0.642 60.657 61.300 -0.002 0.000 1.104 67 I CB 1.583 39.587 38.000 0.007 0.000 1.264 67 I HN 0.467 nan 8.210 nan 0.000 0.438 68 I N 5.060 125.550 120.570 -0.133 0.000 2.321 68 I HA 0.416 4.586 4.170 0.001 0.000 0.291 68 I C 0.560 176.485 176.117 -0.321 0.000 0.998 68 I CA -0.633 60.531 61.300 -0.227 0.000 1.227 68 I CB 1.802 39.597 38.000 -0.342 0.000 1.368 68 I HN 0.629 nan 8.210 nan 0.000 0.466 69 A N 4.636 127.186 122.820 -0.450 0.000 2.343 69 A HA 0.184 4.505 4.320 0.001 0.000 0.305 69 A C -0.063 177.062 177.584 -0.764 0.000 1.308 69 A CA -0.336 51.197 52.037 -0.841 0.000 0.949 69 A CB -0.042 18.127 19.000 -1.386 0.000 1.148 69 A HN 0.676 nan 8.150 nan 0.000 0.545 70 D N 3.050 123.157 120.400 -0.489 0.000 2.619 70 D HA 0.195 4.835 4.640 0.001 0.000 0.224 70 D C 0.174 176.419 176.300 -0.091 0.000 1.133 70 D CA -0.041 53.807 54.000 -0.253 0.000 1.017 70 D CB -0.620 40.085 40.800 -0.158 0.000 1.077 70 D HN 0.570 nan 8.370 nan 0.000 0.503 71 F N 1.074 120.806 119.950 -0.362 0.000 2.776 71 F HA 0.108 4.635 4.527 0.001 0.000 0.300 71 F C 1.224 176.984 175.800 -0.067 0.000 1.116 71 F CA -0.637 57.097 58.000 -0.443 0.000 1.375 71 F CB 0.213 38.956 39.000 -0.428 0.000 1.109 71 F HN 0.009 nan 8.300 nan 0.000 0.585 72 K N 1.361 121.812 120.400 0.085 0.000 3.311 72 K HA -0.183 4.138 4.320 0.001 0.000 0.270 72 K C -0.391 176.329 176.600 0.200 0.000 0.927 72 K CA -0.242 56.072 56.287 0.045 0.000 0.706 72 K CB -1.695 30.857 32.500 0.087 0.000 1.418 72 K HN 0.018 nan 8.250 nan 0.000 0.459 73 V N 0.423 120.422 119.914 0.142 0.000 2.584 73 V HA 0.061 4.181 4.120 0.001 0.000 0.303 73 V C 1.129 177.279 176.094 0.094 0.000 1.035 73 V CA 1.284 63.663 62.300 0.131 0.000 1.172 73 V CB 0.949 32.820 31.823 0.079 0.000 0.896 73 V HN 0.548 nan 8.190 nan 0.000 0.486 74 A N 3.781 126.642 122.820 0.068 0.000 3.106 74 A HA 0.417 4.737 4.320 0.001 0.000 0.227 74 A C -0.202 177.353 177.584 -0.048 0.000 0.920 74 A CA -0.435 51.569 52.037 -0.055 0.000 1.088 74 A CB 0.036 19.020 19.000 -0.025 0.000 1.233 74 A HN 0.721 nan 8.150 nan 0.000 0.503 75 D N 0.109 120.493 120.400 -0.027 0.000 2.650 75 D HA 0.538 5.179 4.640 0.001 0.000 0.255 75 D C 0.583 176.869 176.300 -0.024 0.000 1.135 75 D CA -0.359 53.632 54.000 -0.015 0.000 1.099 75 D CB 1.537 42.338 40.800 0.002 0.000 1.273 75 D HN 0.476 nan 8.370 nan 0.000 0.628 76 I N -1.941 118.622 120.570 -0.013 0.000 3.004 76 I HA 0.210 4.380 4.170 0.001 0.000 0.287 76 I C -1.806 174.307 176.117 -0.006 0.000 1.144 76 I CA -1.319 59.974 61.300 -0.011 0.000 1.353 76 I CB 0.260 38.257 38.000 -0.005 0.000 1.417 76 I HN 0.115 nan 8.210 nan 0.000 0.602 77 P HA -0.169 nan 4.420 nan 0.000 0.215 77 P C 1.124 178.429 177.300 0.008 0.000 1.157 77 P CA 1.733 64.834 63.100 0.002 0.000 0.874 77 P CB 0.096 31.798 31.700 0.004 0.000 0.790 78 E N -1.144 119.060 120.200 0.007 0.000 2.058 78 E HA -0.146 4.205 4.350 0.001 0.000 0.194 78 E C 1.974 178.581 176.600 0.010 0.000 0.997 78 E CA 1.866 58.272 56.400 0.009 0.000 0.801 78 E CB -1.333 28.371 29.700 0.007 0.000 0.746 78 E HN 0.244 nan 8.360 nan 0.000 0.450 79 T N 0.686 115.244 114.554 0.007 0.000 2.857 79 T HA -0.055 4.295 4.350 0.001 0.000 0.266 79 T C 1.482 176.190 174.700 0.013 0.000 1.048 79 T CA 0.985 63.089 62.100 0.007 0.000 1.139 79 T CB -0.238 68.631 68.868 0.002 0.000 0.874 79 T HN 0.065 nan 8.240 nan 0.000 0.455 80 N N 1.374 120.082 118.700 0.013 0.000 2.104 80 N HA -0.081 4.660 4.740 0.001 0.000 0.190 80 N C 1.922 177.445 175.510 0.023 0.000 1.024 80 N CA 1.014 54.074 53.050 0.018 0.000 0.853 80 N CB -0.227 38.267 38.487 0.012 0.000 1.008 80 N HN 0.506 nan 8.380 nan 0.000 0.424 81 E N 0.696 120.912 120.200 0.026 0.000 2.077 81 E HA -0.153 4.198 4.350 0.001 0.000 0.193 81 E C 1.727 178.348 176.600 0.036 0.000 0.989 81 E CA 0.957 57.380 56.400 0.038 0.000 0.800 81 E CB -0.061 29.661 29.700 0.037 0.000 0.746 81 E HN 0.437 nan 8.360 nan 0.000 0.452 82 K N 0.496 120.912 120.400 0.027 0.000 2.057 82 K HA -0.109 4.212 4.320 0.001 0.000 0.207 82 K C 2.249 178.863 176.600 0.023 0.000 1.049 82 K CA 1.028 57.330 56.287 0.025 0.000 0.931 82 K CB -0.148 32.362 32.500 0.017 0.000 0.714 82 K HN 0.110 nan 8.250 nan 0.000 0.440 83 I N 0.757 121.341 120.570 0.022 0.000 2.226 83 I HA -0.336 3.834 4.170 0.001 0.000 0.245 83 I C 2.422 178.533 176.117 -0.010 0.000 1.100 83 I CA 0.937 62.258 61.300 0.035 0.000 1.374 83 I CB -0.349 37.689 38.000 0.064 0.000 1.057 83 I HN 0.245 nan 8.210 nan 0.000 0.413 84 C N 0.199 119.463 119.300 -0.059 0.000 2.429 84 C HA -0.143 4.318 4.460 0.001 0.000 0.277 84 C C 2.954 177.825 174.990 -0.199 0.000 1.262 84 C CA 0.774 59.646 59.018 -0.243 0.000 1.733 84 C CB -1.177 26.503 27.740 -0.100 0.000 2.010 84 C HN 0.452 nan 8.230 nan 0.000 0.483 85 R N 1.172 121.680 120.500 0.015 0.000 2.073 85 R HA -0.130 4.211 4.340 0.001 0.000 0.234 85 R C 2.231 178.571 176.300 0.066 0.000 1.134 85 R CA 1.809 57.968 56.100 0.098 0.000 0.952 85 R CB -0.402 29.950 30.300 0.087 0.000 0.850 85 R HN 0.477 nan 8.270 nan 0.000 0.433 86 A N -0.340 122.499 122.820 0.032 0.000 1.933 86 A HA -0.119 4.201 4.320 0.001 0.000 0.218 86 A C 2.129 179.738 177.584 0.042 0.000 1.175 86 A CA 1.950 54.015 52.037 0.046 0.000 0.628 86 A CB -0.730 18.299 19.000 0.049 0.000 0.814 86 A HN 0.460 nan 8.150 nan 0.000 0.444 87 T N -0.499 114.035 114.554 -0.033 0.000 2.777 87 T HA -0.057 4.293 4.350 0.001 0.000 0.266 87 T C 1.466 176.105 174.700 -0.102 0.000 1.040 87 T CA 1.466 63.507 62.100 -0.098 0.000 1.141 87 T CB -0.378 68.316 68.868 -0.290 0.000 0.868 87 T HN 0.397 nan 8.240 nan 0.000 0.444 88 F N 1.605 121.567 119.950 0.021 0.000 2.259 88 F HA 0.173 4.701 4.527 0.001 0.000 0.298 88 F C 2.269 178.078 175.800 0.015 0.000 1.088 88 F CA 0.219 58.222 58.000 0.005 0.000 1.358 88 F CB -0.539 38.464 39.000 0.005 0.000 1.040 88 F HN 0.078 nan 8.300 nan 0.000 0.505 89 K N 0.749 121.262 120.400 0.189 0.000 2.147 89 K HA -0.114 4.207 4.320 0.001 0.000 0.205 89 K C 2.029 178.686 176.600 0.095 0.000 1.049 89 K CA 1.206 57.564 56.287 0.120 0.000 0.936 89 K CB -0.239 32.315 32.500 0.089 0.000 0.722 89 K HN 0.170 nan 8.250 nan 0.000 0.446 90 A N 0.014 122.888 122.820 0.091 0.000 2.209 90 A HA 0.128 4.449 4.320 0.001 0.000 0.212 90 A C 1.425 179.054 177.584 0.076 0.000 1.158 90 A CA 1.094 53.177 52.037 0.077 0.000 0.742 90 A CB -0.439 18.608 19.000 0.079 0.000 0.790 90 A HN 0.627 nan 8.150 nan 0.000 0.472 91 G N -2.548 106.310 108.800 0.096 0.000 2.184 91 G HA2 0.157 4.117 3.960 0.001 0.000 0.206 91 G HA3 0.157 4.117 3.960 0.001 0.000 0.206 91 G C 0.386 175.343 174.900 0.094 0.000 0.995 91 G CA 0.102 45.256 45.100 0.089 0.000 0.651 91 G HN 1.529 nan 8.290 nan 0.000 0.511 92 A N 0.397 123.278 122.820 0.101 0.000 2.477 92 A HA 0.524 4.844 4.320 0.001 0.000 0.246 92 A C 1.176 178.872 177.584 0.187 0.000 1.078 92 A CA 0.841 52.923 52.037 0.076 0.000 0.770 92 A CB 0.281 19.245 19.000 -0.060 0.000 1.011 92 A HN 0.238 nan 8.150 nan 0.000 0.494 93 D N 0.688 121.155 120.400 0.111 0.000 2.234 93 D HA 0.236 4.876 4.640 0.001 0.000 0.205 93 D C 0.711 177.113 176.300 0.171 0.000 0.962 93 D CA 1.753 55.814 54.000 0.101 0.000 0.855 93 D CB 0.278 41.116 40.800 0.064 0.000 0.951 93 D HN 0.707 nan 8.370 nan 0.000 0.500 94 A N 0.126 123.079 122.820 0.222 0.000 2.609 94 A HA 0.660 4.980 4.320 0.001 0.000 0.291 94 A C -1.583 176.091 177.584 0.150 0.000 1.096 94 A CA -0.591 51.636 52.037 0.317 0.000 0.684 94 A CB 1.876 21.095 19.000 0.364 0.000 1.282 94 A HN 0.073 nan 8.150 nan 0.000 0.412 95 I N 0.737 121.405 120.570 0.163 0.000 2.647 95 I HA 0.578 4.749 4.170 0.001 0.000 0.295 95 I C -1.414 174.700 176.117 -0.005 0.000 1.078 95 I CA -1.117 60.115 61.300 -0.113 0.000 1.048 95 I CB 1.577 39.403 38.000 -0.291 0.000 1.239 95 I HN 0.617 nan 8.210 nan 0.000 0.421 96 I N 7.648 128.154 120.570 -0.108 0.000 2.342 96 I HA 0.334 4.504 4.170 0.001 0.000 0.291 96 I C -0.388 175.705 176.117 -0.040 0.000 1.010 96 I CA -0.624 60.651 61.300 -0.040 0.000 1.308 96 I CB 1.486 39.418 38.000 -0.114 0.000 1.400 96 I HN 0.313 nan 8.210 nan 0.000 0.488 97 V N 3.442 123.350 119.914 -0.011 0.000 2.680 97 V HA 0.499 4.620 4.120 0.001 0.000 0.309 97 V C -0.165 175.912 176.094 -0.028 0.000 1.052 97 V CA -0.744 61.549 62.300 -0.012 0.000 0.908 97 V CB 1.664 33.493 31.823 0.011 0.000 1.001 97 V HN 0.546 nan 8.190 nan 0.000 0.431 98 H N 2.892 121.946 119.070 -0.027 0.000 2.652 98 H HA 0.380 4.936 4.556 0.001 0.000 0.349 98 H C 1.135 176.381 175.328 -0.137 0.000 1.099 98 H CA 0.976 56.984 56.048 -0.067 0.000 1.417 98 H CB 2.049 31.665 29.762 -0.243 0.000 1.457 98 H HN 1.031 nan 8.280 nan 0.000 0.568 99 G N 3.053 111.931 108.800 0.130 0.000 2.796 99 G HA2 -0.154 3.807 3.960 0.001 0.000 0.210 99 G HA3 -0.154 3.807 3.960 0.001 0.000 0.210 99 G C 1.366 176.285 174.900 0.032 0.000 1.146 99 G CA -0.049 45.090 45.100 0.066 0.000 0.779 99 G HN 0.613 nan 8.290 nan 0.000 0.535 100 F N 2.165 122.190 119.950 0.125 0.000 2.269 100 F HA 0.128 4.655 4.527 0.001 0.000 0.301 100 F C -0.519 175.294 175.800 0.021 0.000 1.082 100 F CA 0.115 58.146 58.000 0.052 0.000 1.360 100 F CB -1.499 37.506 39.000 0.009 0.000 1.041 100 F HN 0.020 nan 8.300 nan 0.000 0.512 101 P HA 0.251 nan 4.420 nan 0.000 0.242 101 P C 0.364 177.619 177.300 -0.076 0.000 1.197 101 P CA 1.223 64.176 63.100 -0.246 0.000 0.765 101 P CB -0.084 31.399 31.700 -0.361 0.000 0.936 102 G N -1.231 107.543 108.800 -0.043 0.000 2.555 102 G HA2 0.071 4.031 3.960 0.001 0.000 0.686 102 G HA3 0.071 4.031 3.960 0.001 0.000 0.686 102 G C 0.716 175.615 174.900 -0.002 0.000 1.275 102 G CA -0.476 44.624 45.100 -0.001 0.000 0.871 102 G HN 0.072 nan 8.290 nan 0.000 0.603 103 A N -0.225 122.602 122.820 0.013 0.000 1.933 103 A HA 0.058 4.378 4.320 0.001 0.000 0.218 103 A C 2.173 179.761 177.584 0.007 0.000 1.175 103 A CA 2.646 54.691 52.037 0.014 0.000 0.628 103 A CB -0.604 18.408 19.000 0.020 0.000 0.814 103 A HN 1.428 nan 8.150 nan 0.000 0.444 104 D N -0.210 120.192 120.400 0.004 0.000 2.144 104 D HA -0.098 4.543 4.640 0.001 0.000 0.199 104 D C 1.811 178.111 176.300 -0.001 0.000 0.984 104 D CA 1.655 55.657 54.000 0.003 0.000 0.834 104 D CB -0.918 39.884 40.800 0.003 0.000 0.955 104 D HN 0.294 nan 8.370 nan 0.000 0.465 105 S N -0.384 115.309 115.700 -0.011 0.000 2.383 105 S HA -0.049 4.421 4.470 0.001 0.000 0.227 105 S C 2.190 176.783 174.600 -0.012 0.000 1.026 105 S CA 0.709 58.898 58.200 -0.019 0.000 0.981 105 S CB -0.147 63.024 63.200 -0.049 0.000 0.818 105 S HN 0.193 nan 8.310 nan 0.000 0.472 106 V N 1.846 121.754 119.914 -0.010 0.000 2.379 106 V HA -0.082 4.038 4.120 0.001 0.000 0.245 106 V C 2.478 178.577 176.094 0.008 0.000 1.044 106 V CA 1.602 63.901 62.300 -0.001 0.000 1.036 106 V CB -0.571 31.253 31.823 0.000 0.000 0.664 106 V HN 0.273 nan 8.190 nan 0.000 0.453 107 R N 1.505 122.010 120.500 0.009 0.000 2.105 107 R HA -0.120 4.220 4.340 0.001 0.000 0.239 107 R C 2.098 178.410 176.300 0.020 0.000 1.135 107 R CA 1.962 58.069 56.100 0.013 0.000 0.967 107 R CB -1.034 29.273 30.300 0.011 0.000 0.861 107 R HN 0.438 nan 8.270 nan 0.000 0.442 108 A N -0.450 122.382 122.820 0.020 0.000 1.933 108 A HA -0.173 4.148 4.320 0.001 0.000 0.218 108 A C 2.525 180.136 177.584 0.046 0.000 1.175 108 A CA 1.668 53.722 52.037 0.028 0.000 0.628 108 A CB -1.021 17.992 19.000 0.021 0.000 0.814 108 A HN 0.552 nan 8.150 nan 0.000 0.444 109 C N -0.937 118.391 119.300 0.047 0.000 2.446 109 C HA 0.020 4.480 4.460 0.001 0.000 0.277 109 C C 2.602 177.656 174.990 0.107 0.000 1.275 109 C CA 0.827 59.892 59.018 0.079 0.000 1.727 109 C CB -1.492 26.284 27.740 0.060 0.000 2.010 109 C HN 0.628 nan 8.230 nan 0.000 0.486 110 L N 1.374 122.633 121.223 0.059 0.000 2.083 110 L HA -0.161 4.180 4.340 0.001 0.000 0.209 110 L C 2.334 179.226 176.870 0.037 0.000 1.083 110 L CA 1.339 56.203 54.840 0.039 0.000 0.752 110 L CB -0.728 41.337 42.059 0.010 0.000 0.899 110 L HN 0.407 nan 8.230 nan 0.000 0.433 111 N N -0.292 118.432 118.700 0.040 0.000 2.120 111 N HA -0.140 4.601 4.740 0.001 0.000 0.188 111 N C 1.862 177.401 175.510 0.048 0.000 1.024 111 N CA 1.254 54.324 53.050 0.033 0.000 0.852 111 N CB -0.475 38.030 38.487 0.030 0.000 1.003 111 N HN 0.119 nan 8.380 nan 0.000 0.424 112 V N 1.383 121.354 119.914 0.095 0.000 2.427 112 V HA -0.119 4.002 4.120 0.001 0.000 0.248 112 V C 2.384 178.546 176.094 0.112 0.000 1.051 112 V CA 1.580 63.966 62.300 0.142 0.000 1.048 112 V CB -0.976 30.983 31.823 0.226 0.000 0.666 112 V HN 0.275 nan 8.190 nan 0.000 0.456 113 A N -0.137 122.748 122.820 0.108 0.000 1.933 113 A HA -0.285 4.036 4.320 0.001 0.000 0.218 113 A C 2.291 179.765 177.584 -0.183 0.000 1.175 113 A CA 2.068 54.007 52.037 -0.164 0.000 0.628 113 A CB -0.467 18.502 19.000 -0.051 0.000 0.814 113 A HN 0.649 nan 8.150 nan 0.000 0.444 114 E N -0.029 120.125 120.200 -0.077 0.000 2.072 114 E HA -0.220 4.130 4.350 0.001 0.000 0.191 114 E C 1.833 178.392 176.600 -0.068 0.000 0.985 114 E CA 1.342 57.700 56.400 -0.070 0.000 0.801 114 E CB -0.163 29.515 29.700 -0.035 0.000 0.750 114 E HN 0.744 nan 8.360 nan 0.000 0.452 115 E N -0.213 119.961 120.200 -0.042 0.000 2.153 115 E HA -0.158 4.192 4.350 0.001 0.000 0.194 115 E C 1.748 178.317 176.600 -0.052 0.000 0.988 115 E CA 1.227 57.610 56.400 -0.028 0.000 0.811 115 E CB -0.011 29.693 29.700 0.006 0.000 0.746 115 E HN 0.384 nan 8.360 nan 0.000 0.466 116 M N -0.794 118.742 119.600 -0.106 0.000 2.371 116 M HA 0.202 4.682 4.480 0.001 0.000 0.246 116 M C 0.739 176.913 176.300 -0.209 0.000 1.103 116 M CA 0.224 55.436 55.300 -0.147 0.000 1.010 116 M CB 1.135 33.651 32.600 -0.140 0.000 1.457 116 M HN 0.171 nan 8.290 nan 0.000 0.486 117 G N 2.220 110.900 108.800 -0.200 0.000 2.272 117 G HA2 -0.213 3.748 3.960 0.001 0.000 0.280 117 G HA3 -0.213 3.748 3.960 0.001 0.000 0.280 117 G C -0.088 174.661 174.900 -0.251 0.000 1.067 117 G CA 0.028 45.021 45.100 -0.179 0.000 0.902 117 G HN 0.356 nan 8.290 nan 0.000 0.500 118 R N -0.627 119.627 120.500 -0.409 0.000 3.084 118 R HA 0.753 5.093 4.340 0.001 0.000 0.234 118 R C 0.024 176.133 176.300 -0.319 0.000 1.433 118 R CA -0.727 55.074 56.100 -0.497 0.000 1.053 118 R CB 0.765 30.333 30.300 -1.220 0.000 1.449 118 R HN 0.449 nan 8.270 nan 0.000 0.505 119 E N 0.154 120.262 120.200 -0.154 0.000 2.312 119 E HA 0.479 4.830 4.350 0.001 0.000 0.267 119 E C -1.026 175.683 176.600 0.180 0.000 0.894 119 E CA -0.964 55.436 56.400 -0.001 0.000 0.773 119 E CB 2.854 32.564 29.700 0.017 0.000 1.241 119 E HN 0.034 nan 8.360 nan 0.000 0.432 120 V N 2.511 122.479 119.914 0.090 0.000 2.459 120 V HA 0.384 4.504 4.120 0.001 0.000 0.295 120 V C -1.038 175.060 176.094 0.006 0.000 1.029 120 V CA -0.605 61.772 62.300 0.128 0.000 0.874 120 V CB 0.780 32.639 31.823 0.060 0.000 0.985 120 V HN 0.504 nan 8.190 nan 0.000 0.438 121 F N 4.500 124.422 119.950 -0.047 0.000 2.427 121 F HA 0.577 5.104 4.527 0.001 0.000 0.346 121 F C -0.136 175.590 175.800 -0.124 0.000 1.120 121 F CA -0.710 57.237 58.000 -0.089 0.000 1.033 121 F CB 1.746 40.726 39.000 -0.034 0.000 1.126 121 F HN 0.287 nan 8.300 nan 0.000 0.462 122 L N 5.559 126.725 121.223 -0.096 0.000 2.257 122 L HA 0.482 4.822 4.340 0.001 0.000 0.290 122 L C -0.976 175.940 176.870 0.075 0.000 1.044 122 L CA -0.652 54.155 54.840 -0.054 0.000 0.810 122 L CB 0.765 42.721 42.059 -0.171 0.000 1.193 122 L HN 0.515 nan 8.230 nan 0.000 0.425 123 L N 5.115 126.379 121.223 0.068 0.000 2.325 123 L HA 0.338 4.679 4.340 0.001 0.000 0.284 123 L C 1.145 178.118 176.870 0.172 0.000 1.089 123 L CA 0.854 55.745 54.840 0.084 0.000 0.836 123 L CB 0.745 42.758 42.059 -0.076 0.000 1.184 123 L HN 0.909 nan 8.230 nan 0.000 0.444 124 T N 0.838 115.509 114.554 0.196 0.000 3.033 124 T HA 0.202 4.552 4.350 0.001 0.000 0.248 124 T C 0.497 175.307 174.700 0.183 0.000 1.040 124 T CA 0.258 62.480 62.100 0.203 0.000 1.133 124 T CB 0.033 69.015 68.868 0.191 0.000 0.895 124 T HN 0.579 nan 8.240 nan 0.000 0.465 125 E N -0.065 120.228 120.200 0.155 0.000 2.321 125 E HA 0.524 4.874 4.350 0.001 0.000 0.278 125 E C -1.241 175.438 176.600 0.132 0.000 0.902 125 E CA -0.726 55.749 56.400 0.126 0.000 0.758 125 E CB 1.912 31.651 29.700 0.066 0.000 1.213 125 E HN 0.233 nan 8.360 nan 0.000 0.426 126 M N 1.783 121.474 119.600 0.151 0.000 2.368 126 M HA 0.205 4.685 4.480 0.001 0.000 0.311 126 M C 1.191 177.561 176.300 0.117 0.000 1.168 126 M CA -0.205 55.211 55.300 0.193 0.000 1.044 126 M CB 1.455 34.279 32.600 0.375 0.000 1.506 126 M HN 0.723 nan 8.290 nan 0.000 0.475 127 S N -1.165 114.643 115.700 0.179 0.000 2.501 127 S HA 0.009 4.479 4.470 0.001 0.000 0.220 127 S C 0.619 175.277 174.600 0.096 0.000 0.997 127 S CA -0.136 58.129 58.200 0.109 0.000 0.919 127 S CB -0.431 62.830 63.200 0.102 0.000 0.778 127 S HN 0.770 nan 8.310 nan 0.000 0.523 128 H N 1.048 120.137 119.070 0.031 0.000 2.546 128 H HA 0.418 4.974 4.556 0.001 0.000 0.365 128 H C -2.330 173.004 175.328 0.009 0.000 1.220 128 H CA -1.814 54.246 56.048 0.021 0.000 1.386 128 H CB -0.475 29.305 29.762 0.030 0.000 1.510 128 H HN -0.086 nan 8.280 nan 0.000 0.591 129 P HA -0.099 nan 4.420 nan 0.000 0.215 129 P C 1.733 178.905 177.300 -0.214 0.000 1.153 129 P CA 2.321 65.353 63.100 -0.113 0.000 0.853 129 P CB -0.396 31.289 31.700 -0.026 0.000 0.788 130 G N -0.105 108.579 108.800 -0.193 0.000 2.498 130 G HA2 -0.222 3.739 3.960 0.001 0.000 0.219 130 G HA3 -0.222 3.739 3.960 0.001 0.000 0.219 130 G C 1.560 176.265 174.900 -0.324 0.000 1.119 130 G CA 0.711 45.716 45.100 -0.158 0.000 0.766 130 G HN 0.338 nan 8.290 nan 0.000 0.552 131 A N 0.813 123.202 122.820 -0.718 0.000 2.070 131 A HA -0.013 4.307 4.320 0.001 0.000 0.220 131 A C 2.079 179.539 177.584 -0.207 0.000 1.159 131 A CA 1.630 53.422 52.037 -0.408 0.000 0.656 131 A CB -0.255 18.503 19.000 -0.403 0.000 0.800 131 A HN 0.499 nan 8.150 nan 0.000 0.453 132 E N -1.040 119.029 120.200 -0.217 0.000 2.274 132 E HA -0.102 4.248 4.350 0.001 0.000 0.194 132 E C 1.877 178.352 176.600 -0.208 0.000 0.996 132 E CA 0.748 57.048 56.400 -0.166 0.000 0.840 132 E CB -0.202 29.410 29.700 -0.145 0.000 0.772 132 E HN 0.757 nan 8.360 nan 0.000 0.491 133 M N -0.485 118.935 119.600 -0.301 0.000 2.099 133 M HA -0.153 4.327 4.480 0.001 0.000 0.262 133 M C 0.902 176.757 176.300 -0.742 0.000 1.067 133 M CA 1.911 56.859 55.300 -0.586 0.000 1.124 133 M CB 0.199 32.346 32.600 -0.755 0.000 1.353 133 M HN 0.101 nan 8.290 nan 0.000 0.410 134 F N -2.345 117.559 119.950 -0.076 0.000 2.671 134 F HA 0.228 4.756 4.527 0.001 0.000 0.303 134 F C 1.675 177.436 175.800 -0.066 0.000 0.935 134 F CA -0.350 57.603 58.000 -0.077 0.000 1.136 134 F CB 0.060 38.990 39.000 -0.115 0.000 0.929 134 F HN -0.099 nan 8.300 nan 0.000 0.659 135 I N 0.666 121.300 120.570 0.107 0.000 2.252 135 I HA -0.269 3.901 4.170 0.001 0.000 0.245 135 I C 2.548 178.706 176.117 0.069 0.000 1.102 135 I CA 1.490 62.841 61.300 0.086 0.000 1.385 135 I CB -0.388 37.668 38.000 0.093 0.000 1.064 135 I HN 0.242 nan 8.210 nan 0.000 0.414 136 Q N 1.119 120.931 119.800 0.019 0.000 2.112 136 Q HA -0.208 4.132 4.340 0.001 0.000 0.206 136 Q C 2.193 178.202 176.000 0.016 0.000 0.987 136 Q CA 2.046 57.852 55.803 0.004 0.000 0.858 136 Q CB -0.342 28.374 28.738 -0.037 0.000 0.905 136 Q HN 0.567 nan 8.270 nan 0.000 0.420 137 G N -0.578 108.235 108.800 0.021 0.000 2.509 137 G HA2 -0.105 3.855 3.960 0.001 0.000 0.218 137 G HA3 -0.105 3.855 3.960 0.001 0.000 0.218 137 G C 1.120 176.049 174.900 0.048 0.000 1.124 137 G CA 0.698 45.815 45.100 0.029 0.000 0.776 137 G HN 0.462 nan 8.290 nan 0.000 0.547 138 A N -0.009 122.853 122.820 0.070 0.000 2.343 138 A HA 0.706 5.026 4.320 0.001 0.000 0.223 138 A C 2.433 180.070 177.584 0.087 0.000 1.214 138 A CA 1.168 53.255 52.037 0.084 0.000 0.900 138 A CB -0.066 19.001 19.000 0.112 0.000 0.942 138 A HN 0.465 nan 8.150 nan 0.000 0.507 139 A N 0.907 123.774 122.820 0.078 0.000 1.908 139 A HA -0.210 4.111 4.320 0.001 0.000 0.218 139 A C 1.667 179.287 177.584 0.060 0.000 1.181 139 A CA 2.072 54.158 52.037 0.081 0.000 0.627 139 A CB -0.493 18.544 19.000 0.062 0.000 0.818 139 A HN 0.404 nan 8.150 nan 0.000 0.445 140 D N -0.305 120.116 120.400 0.035 0.000 2.117 140 D HA -0.112 4.528 4.640 0.001 0.000 0.197 140 D C 1.965 178.284 176.300 0.032 0.000 0.987 140 D CA 1.528 55.539 54.000 0.018 0.000 0.829 140 D CB -0.410 40.392 40.800 0.004 0.000 0.961 140 D HN 0.680 nan 8.370 nan 0.000 0.460 141 E N 0.123 120.350 120.200 0.044 0.000 2.106 141 E HA -0.088 4.262 4.350 0.001 0.000 0.192 141 E C 2.289 178.931 176.600 0.071 0.000 0.984 141 E CA 0.424 56.854 56.400 0.051 0.000 0.806 141 E CB -0.021 29.710 29.700 0.053 0.000 0.750 141 E HN 0.304 nan 8.360 nan 0.000 0.458 142 I N 1.188 121.813 120.570 0.092 0.000 2.226 142 I HA -0.269 3.901 4.170 0.001 0.000 0.245 142 I C 2.513 178.711 176.117 0.135 0.000 1.100 142 I CA 0.931 62.303 61.300 0.120 0.000 1.374 142 I CB -0.264 37.828 38.000 0.154 0.000 1.057 142 I HN 0.099 nan 8.210 nan 0.000 0.413 143 A N 0.696 123.585 122.820 0.115 0.000 1.898 143 A HA -0.236 4.085 4.320 0.001 0.000 0.216 143 A C 2.322 179.961 177.584 0.090 0.000 1.181 143 A CA 1.727 53.831 52.037 0.111 0.000 0.620 143 A CB -0.482 18.514 19.000 -0.005 0.000 0.819 143 A HN 0.279 nan 8.150 nan 0.000 0.442 144 R N -0.156 120.377 120.500 0.055 0.000 2.081 144 R HA -0.087 4.254 4.340 0.001 0.000 0.235 144 R C 2.130 178.472 176.300 0.070 0.000 1.131 144 R CA 2.129 58.256 56.100 0.045 0.000 0.960 144 R CB -0.683 29.636 30.300 0.030 0.000 0.856 144 R HN 0.590 nan 8.270 nan 0.000 0.436 145 M N -0.660 118.988 119.600 0.080 0.000 2.080 145 M HA -0.090 4.390 4.480 0.001 0.000 0.260 145 M C 1.908 178.268 176.300 0.099 0.000 1.068 145 M CA 2.370 57.716 55.300 0.077 0.000 1.109 145 M CB -0.601 32.043 32.600 0.074 0.000 1.342 145 M HN 0.314 nan 8.290 nan 0.000 0.405 146 G N -0.250 108.645 108.800 0.158 0.000 2.446 146 G HA2 -0.192 3.768 3.960 0.001 0.000 0.217 146 G HA3 -0.192 3.768 3.960 0.001 0.000 0.217 146 G C 1.334 176.358 174.900 0.207 0.000 1.168 146 G CA 1.140 46.360 45.100 0.199 0.000 0.771 146 G HN 0.415 nan 8.290 nan 0.000 0.551 147 V N 1.463 121.503 119.914 0.210 0.000 2.287 147 V HA -0.172 3.948 4.120 0.001 0.000 0.248 147 V C 2.565 178.711 176.094 0.087 0.000 1.053 147 V CA 2.194 64.582 62.300 0.146 0.000 1.027 147 V CB -0.435 31.432 31.823 0.074 0.000 0.646 147 V HN 0.294 nan 8.190 nan 0.000 0.447 148 D N 0.066 120.506 120.400 0.068 0.000 2.182 148 D HA -0.113 4.527 4.640 0.001 0.000 0.201 148 D C 1.898 178.222 176.300 0.040 0.000 0.986 148 D CA 1.193 55.220 54.000 0.046 0.000 0.847 148 D CB -0.119 40.705 40.800 0.040 0.000 0.942 148 D HN 0.372 nan 8.370 nan 0.000 0.467 149 L N -0.752 120.498 121.223 0.044 0.000 2.591 149 L HA 0.169 4.509 4.340 0.001 0.000 0.228 149 L C 1.456 178.337 176.870 0.018 0.000 1.133 149 L CA 0.389 55.246 54.840 0.027 0.000 0.880 149 L CB 0.045 42.118 42.059 0.023 0.000 1.033 149 L HN 0.109 nan 8.230 nan 0.000 0.450 150 G N 0.070 108.889 108.800 0.031 0.000 2.141 150 G HA2 -0.240 3.720 3.960 0.001 0.000 0.242 150 G HA3 -0.240 3.720 3.960 0.001 0.000 0.242 150 G C 0.252 175.152 174.900 0.000 0.000 0.982 150 G CA -0.027 45.085 45.100 0.020 0.000 0.662 150 G HN 0.078 nan 8.290 nan 0.000 0.527 151 V N 0.941 120.849 119.914 -0.010 0.000 2.655 151 V HA 0.303 4.423 4.120 0.001 0.000 0.300 151 V C 1.216 177.260 176.094 -0.083 0.000 1.044 151 V CA 0.658 62.876 62.300 -0.137 0.000 1.095 151 V CB 1.448 33.095 31.823 -0.294 0.000 0.952 151 V HN 0.254 nan 8.190 nan 0.000 0.485 152 K N 2.526 122.827 120.400 -0.164 0.000 2.402 152 K HA 0.300 4.621 4.320 0.001 0.000 0.204 152 K C -0.138 176.417 176.600 -0.075 0.000 1.056 152 K CA 0.000 56.279 56.287 -0.014 0.000 1.069 152 K CB 0.450 32.931 32.500 -0.030 0.000 0.888 152 K HN 0.583 nan 8.250 nan 0.000 0.546 153 N N 0.629 119.059 118.700 -0.450 0.000 2.346 153 N HA 0.310 5.050 4.740 0.001 0.000 0.289 153 N C -1.187 173.945 175.510 -0.631 0.000 1.027 153 N CA -0.358 52.340 53.050 -0.588 0.000 0.864 153 N CB 1.544 39.168 38.487 -1.438 0.000 1.370 153 N HN -0.132 nan 8.380 nan 0.000 0.481 154 Y N -0.405 119.869 120.300 -0.043 0.000 2.576 154 Y HA 0.558 5.108 4.550 0.001 0.000 0.346 154 Y C -0.105 175.893 175.900 0.164 0.000 1.018 154 Y CA -0.916 57.230 58.100 0.078 0.000 1.050 154 Y CB 1.791 40.270 38.460 0.032 0.000 1.280 154 Y HN 0.080 nan 8.280 nan 0.000 0.474 155 V N 1.342 121.430 119.914 0.289 0.000 2.531 155 V HA 0.902 5.023 4.120 0.001 0.000 0.301 155 V C -0.102 176.078 176.094 0.143 0.000 1.034 155 V CA -0.601 61.806 62.300 0.178 0.000 0.865 155 V CB 1.407 33.303 31.823 0.121 0.000 0.995 155 V HN 0.936 nan 8.190 nan 0.000 0.424 156 G N 4.146 113.003 108.800 0.096 0.000 2.642 156 G HA2 0.788 4.748 3.960 0.001 0.000 0.293 156 G HA3 0.788 4.748 3.960 0.001 0.000 0.293 156 G C -3.259 171.673 174.900 0.053 0.000 1.341 156 G CA -1.618 43.525 45.100 0.072 0.000 0.916 156 G HN 0.487 nan 8.290 nan 0.000 0.474 157 P HA 0.151 nan 4.420 nan 0.000 0.282 157 P C 0.721 178.040 177.300 0.031 0.000 1.274 157 P CA -0.016 63.107 63.100 0.037 0.000 0.770 157 P CB 2.033 33.751 31.700 0.030 0.000 0.867 158 S N 3.215 118.937 115.700 0.037 0.000 2.402 158 S HA -0.113 4.357 4.470 0.001 0.000 0.229 158 S C 1.673 176.293 174.600 0.033 0.000 1.021 158 S CA 2.060 60.285 58.200 0.040 0.000 0.974 158 S CB -1.055 62.165 63.200 0.033 0.000 0.800 158 S HN 0.620 nan 8.310 nan 0.000 0.484 159 T N -0.536 114.033 114.554 0.024 0.000 3.051 159 T HA 0.106 4.457 4.350 0.001 0.000 0.269 159 T C 0.808 175.510 174.700 0.003 0.000 1.127 159 T CA 0.396 62.505 62.100 0.014 0.000 1.107 159 T CB -0.294 68.582 68.868 0.013 0.000 0.898 159 T HN 0.361 nan 8.240 nan 0.000 0.517 160 R N 1.054 121.552 120.500 -0.003 0.000 2.629 160 R HA 0.278 4.619 4.340 0.001 0.000 0.275 160 R C -2.586 173.689 176.300 -0.042 0.000 1.719 160 R CA -1.702 54.383 56.100 -0.024 0.000 1.472 160 R CB 1.455 31.733 30.300 -0.038 0.000 1.237 160 R HN 0.146 nan 8.270 nan 0.000 0.589 161 P HA -0.233 nan 4.420 nan 0.000 0.219 161 P C 1.261 178.398 177.300 -0.271 0.000 1.146 161 P CA 1.029 64.102 63.100 -0.044 0.000 0.808 161 P CB 0.346 32.123 31.700 0.128 0.000 0.779 162 E N 0.109 120.200 120.200 -0.182 0.000 2.152 162 E HA -0.171 4.179 4.350 0.001 0.000 0.192 162 E C 1.671 178.131 176.600 -0.233 0.000 0.983 162 E CA 1.141 57.407 56.400 -0.223 0.000 0.818 162 E CB -0.604 29.026 29.700 -0.116 0.000 0.758 162 E HN 0.153 nan 8.360 nan 0.000 0.467 163 R N 0.277 120.677 120.500 -0.166 0.000 2.093 163 R HA 0.055 4.396 4.340 0.001 0.000 0.224 163 R C 2.449 178.650 176.300 -0.164 0.000 1.101 163 R CA 0.496 56.517 56.100 -0.132 0.000 0.979 163 R CB -0.955 29.299 30.300 -0.077 0.000 0.877 163 R HN 0.227 nan 8.270 nan 0.000 0.441 164 L N 0.922 122.027 121.223 -0.198 0.000 2.083 164 L HA -0.074 4.266 4.340 0.001 0.000 0.209 164 L C 2.396 179.066 176.870 -0.335 0.000 1.083 164 L CA 1.653 56.385 54.840 -0.181 0.000 0.752 164 L CB -0.721 41.289 42.059 -0.082 0.000 0.899 164 L HN 0.086 nan 8.230 nan 0.000 0.433 165 S N -0.939 114.328 115.700 -0.722 0.000 2.368 165 S HA -0.235 4.235 4.470 0.001 0.000 0.224 165 S C 2.269 176.683 174.600 -0.310 0.000 1.029 165 S CA 1.295 59.014 58.200 -0.801 0.000 0.988 165 S CB -0.285 62.275 63.200 -1.066 0.000 0.838 165 S HN 0.458 nan 8.310 nan 0.000 0.462 166 R N 0.986 121.338 120.500 -0.247 0.000 2.081 166 R HA 0.007 4.348 4.340 0.001 0.000 0.235 166 R C 2.157 178.387 176.300 -0.117 0.000 1.131 166 R CA 1.704 57.718 56.100 -0.142 0.000 0.960 166 R CB -1.224 29.008 30.300 -0.114 0.000 0.856 166 R HN 0.483 nan 8.270 nan 0.000 0.436 167 L N 0.555 121.705 121.223 -0.122 0.000 2.046 167 L HA -0.049 4.291 4.340 0.001 0.000 0.208 167 L C 2.275 179.063 176.870 -0.137 0.000 1.077 167 L CA 2.070 56.841 54.840 -0.115 0.000 0.747 167 L CB -0.754 41.254 42.059 -0.085 0.000 0.896 167 L HN 0.175 nan 8.230 nan 0.000 0.432 168 R N 0.290 120.731 120.500 -0.099 0.000 2.096 168 R HA -0.208 4.133 4.340 0.001 0.000 0.235 168 R C 2.263 178.529 176.300 -0.057 0.000 1.127 168 R CA 2.007 58.075 56.100 -0.054 0.000 0.968 168 R CB -0.701 29.630 30.300 0.051 0.000 0.861 168 R HN 0.655 nan 8.270 nan 0.000 0.440 169 E N -0.335 119.829 120.200 -0.059 0.000 2.110 169 E HA -0.164 4.186 4.350 0.001 0.000 0.193 169 E C 1.812 178.376 176.600 -0.060 0.000 0.988 169 E CA 1.615 57.988 56.400 -0.045 0.000 0.804 169 E CB -0.101 29.572 29.700 -0.046 0.000 0.745 169 E HN 0.477 nan 8.360 nan 0.000 0.458 170 I N 1.181 121.697 120.570 -0.089 0.000 2.286 170 I HA -0.194 3.976 4.170 0.001 0.000 0.245 170 I C 2.472 178.510 176.117 -0.133 0.000 1.104 170 I CA 0.804 62.046 61.300 -0.096 0.000 1.397 170 I CB -0.203 37.736 38.000 -0.101 0.000 1.072 170 I HN 0.278 nan 8.210 nan 0.000 0.417 171 I N -1.172 119.265 120.570 -0.221 0.000 3.059 171 I HA 0.340 4.511 4.170 0.001 0.000 0.270 171 I C 1.017 177.057 176.117 -0.127 0.000 1.238 171 I CA 0.379 61.508 61.300 -0.286 0.000 1.478 171 I CB -0.689 36.906 38.000 -0.675 0.000 1.097 171 I HN 0.226 nan 8.210 nan 0.000 0.455 172 G N 1.645 110.398 108.800 -0.078 0.000 2.746 172 G HA2 -0.188 3.773 3.960 0.001 0.000 0.685 172 G HA3 -0.188 3.773 3.960 0.001 0.000 0.685 172 G C -0.014 174.886 174.900 0.000 0.000 1.350 172 G CA -0.067 45.019 45.100 -0.024 0.000 0.837 172 G HN 0.251 nan 8.290 nan 0.000 0.564 173 Q N -0.206 119.606 119.800 0.020 0.000 2.297 173 Q HA -0.004 4.336 4.340 0.001 0.000 0.204 173 Q C 1.807 177.841 176.000 0.055 0.000 0.962 173 Q CA 1.751 57.577 55.803 0.038 0.000 0.879 173 Q CB 0.013 28.771 28.738 0.034 0.000 0.947 173 Q HN 0.714 nan 8.270 nan 0.000 0.462 174 D N 0.492 120.923 120.400 0.051 0.000 2.289 174 D HA 0.013 4.654 4.640 0.001 0.000 0.207 174 D C 0.265 176.624 176.300 0.098 0.000 0.966 174 D CA 0.248 54.287 54.000 0.065 0.000 0.868 174 D CB 0.263 41.090 40.800 0.045 0.000 0.943 174 D HN -0.023 nan 8.370 nan 0.000 0.514 175 S N 0.447 116.211 115.700 0.108 0.000 2.585 175 S HA 0.156 4.627 4.470 0.001 0.000 0.273 175 S C -0.169 174.576 174.600 0.242 0.000 1.339 175 S CA -0.527 57.780 58.200 0.179 0.000 1.028 175 S CB 0.735 64.046 63.200 0.186 0.000 0.906 175 S HN 0.064 nan 8.310 nan 0.000 0.528 176 F N 3.097 123.099 119.950 0.087 0.000 2.410 176 F HA 0.603 5.130 4.527 0.001 0.000 0.349 176 F C -0.685 175.213 175.800 0.162 0.000 1.117 176 F CA -1.205 56.846 58.000 0.086 0.000 1.104 176 F CB 0.686 39.700 39.000 0.024 0.000 1.122 176 F HN 0.324 nan 8.300 nan 0.000 0.483 177 L N 8.917 129.991 121.223 -0.248 0.000 2.376 177 L HA 0.600 4.940 4.340 0.001 0.000 0.275 177 L C -1.079 175.607 176.870 -0.306 0.000 0.987 177 L CA -0.713 54.048 54.840 -0.131 0.000 0.828 177 L CB 1.290 43.340 42.059 -0.014 0.000 1.249 177 L HN 0.580 nan 8.230 nan 0.000 0.409 178 I N 0.957 121.433 120.570 -0.156 0.000 2.648 178 I HA 0.826 4.996 4.170 0.001 0.000 0.304 178 I C -0.627 175.470 176.117 -0.032 0.000 1.009 178 I CA -0.542 60.670 61.300 -0.146 0.000 1.114 178 I CB 2.177 40.102 38.000 -0.126 0.000 1.293 178 I HN 0.626 nan 8.210 nan 0.000 0.449 179 S N 5.578 121.262 115.700 -0.027 0.000 2.736 179 S HA 0.640 5.110 4.470 0.001 0.000 0.285 179 S C -2.831 171.773 174.600 0.008 0.000 1.163 179 S CA -1.068 57.136 58.200 0.007 0.000 1.025 179 S CB 1.733 64.947 63.200 0.023 0.000 1.030 179 S HN 0.661 nan 8.310 nan 0.000 0.486 180 P HA 0.616 nan 4.420 nan 0.000 0.285 180 P C 0.477 177.794 177.300 0.028 0.000 1.285 180 P CA -0.013 63.097 63.100 0.017 0.000 0.854 180 P CB 1.361 33.072 31.700 0.017 0.000 1.180 181 G N -1.036 107.778 108.800 0.024 0.000 2.168 181 G HA2 -0.139 3.821 3.960 0.001 0.000 0.197 181 G HA3 -0.139 3.821 3.960 0.001 0.000 0.197 181 G C -0.296 174.611 174.900 0.013 0.000 0.997 181 G CA -0.258 44.858 45.100 0.026 0.000 0.658 181 G HN 0.474 nan 8.290 nan 0.000 0.513 182 V N 0.967 120.884 119.914 0.005 0.000 2.488 182 V HA 0.628 4.749 4.120 0.001 0.000 0.277 182 V C 1.596 177.679 176.094 -0.019 0.000 1.046 182 V CA 1.349 63.647 62.300 -0.003 0.000 0.986 182 V CB 0.500 32.321 31.823 -0.003 0.000 0.989 182 V HN 1.958 nan 8.190 nan 0.000 0.475 183 G N 4.934 113.722 108.800 -0.021 0.000 3.226 183 G HA2 -0.214 3.746 3.960 0.001 0.000 0.270 183 G HA3 -0.214 3.746 3.960 0.001 0.000 0.270 183 G C 1.156 176.034 174.900 -0.036 0.000 1.592 183 G CA 0.355 45.434 45.100 -0.035 0.000 1.055 183 G HN 1.331 nan 8.290 nan 0.000 0.582 184 A N -0.096 122.693 122.820 -0.051 0.000 1.917 184 A HA -0.055 4.265 4.320 0.001 0.000 0.219 184 A C 2.218 179.789 177.584 -0.021 0.000 1.182 184 A CA 2.624 54.633 52.037 -0.047 0.000 0.633 184 A CB -0.588 18.370 19.000 -0.070 0.000 0.819 184 A HN 0.779 nan 8.150 nan 0.000 0.448 185 Q N -2.088 117.706 119.800 -0.009 0.000 2.444 185 Q HA 0.261 4.602 4.340 0.001 0.000 0.206 185 Q C 1.214 177.218 176.000 0.006 0.000 0.948 185 Q CA 0.445 56.253 55.803 0.008 0.000 0.946 185 Q CB 0.156 28.909 28.738 0.025 0.000 1.027 185 Q HN 0.916 nan 8.270 nan 0.000 0.513 186 G N -0.020 108.779 108.800 -0.002 0.000 2.218 186 G HA2 -0.204 3.756 3.960 0.001 0.000 0.216 186 G HA3 -0.204 3.756 3.960 0.001 0.000 0.216 186 G C 0.392 175.293 174.900 0.003 0.000 0.994 186 G CA -0.480 44.620 45.100 -0.001 0.000 0.637 186 G HN 0.512 nan 8.290 nan 0.000 0.505 187 G N 0.061 108.865 108.800 0.006 0.000 2.491 187 G HA2 0.448 4.409 3.960 0.001 0.000 0.242 187 G HA3 0.448 4.409 3.960 0.001 0.000 0.242 187 G C -0.502 174.403 174.900 0.008 0.000 1.266 187 G CA 0.671 45.778 45.100 0.012 0.000 0.844 187 G HN 0.416 nan 8.290 nan 0.000 0.571 188 D N 1.429 121.838 120.400 0.015 0.000 2.193 188 D HA 0.409 5.049 4.640 0.001 0.000 0.244 188 D C -1.374 174.932 176.300 0.010 0.000 1.064 188 D CA -1.810 52.195 54.000 0.009 0.000 0.845 188 D CB 2.206 43.013 40.800 0.012 0.000 1.148 188 D HN 0.021 nan 8.370 nan 0.000 0.464 189 P HA -0.055 nan 4.420 nan 0.000 0.213 189 P C 1.319 178.616 177.300 -0.004 0.000 1.170 189 P CA 1.290 64.389 63.100 -0.001 0.000 0.898 189 P CB 0.101 31.797 31.700 -0.007 0.000 0.787 190 G N -0.061 108.733 108.800 -0.010 0.000 2.421 190 G HA2 -0.244 3.716 3.960 0.001 0.000 0.216 190 G HA3 -0.244 3.716 3.960 0.001 0.000 0.216 190 G C 1.550 176.428 174.900 -0.036 0.000 1.171 190 G CA 0.673 45.758 45.100 -0.024 0.000 0.775 190 G HN 0.193 nan 8.290 nan 0.000 0.543 191 E N 0.389 120.582 120.200 -0.011 0.000 2.077 191 E HA -0.090 4.260 4.350 0.001 0.000 0.193 191 E C 2.805 179.426 176.600 0.036 0.000 0.989 191 E CA 1.377 57.781 56.400 0.006 0.000 0.800 191 E CB -0.709 29.023 29.700 0.053 0.000 0.746 191 E HN 0.345 nan 8.360 nan 0.000 0.452 192 T N 1.730 116.317 114.554 0.055 0.000 2.788 192 T HA -0.073 4.277 4.350 0.001 0.000 0.268 192 T C 1.960 176.689 174.700 0.048 0.000 1.044 192 T CA 0.676 62.833 62.100 0.096 0.000 1.139 192 T CB -0.149 68.755 68.868 0.061 0.000 0.867 192 T HN 0.102 nan 8.240 nan 0.000 0.454 193 L N 0.531 121.742 121.223 -0.020 0.000 2.622 193 L HA 0.083 4.424 4.340 0.001 0.000 0.233 193 L C 2.533 179.314 176.870 -0.149 0.000 1.156 193 L CA 0.523 55.332 54.840 -0.051 0.000 0.866 193 L CB -0.345 41.694 42.059 -0.034 0.000 0.980 193 L HN 0.159 nan 8.230 nan 0.000 0.448 194 R N -0.733 119.585 120.500 -0.304 0.000 2.148 194 R HA -0.061 4.279 4.340 0.001 0.000 0.223 194 R C 1.469 177.299 176.300 -0.783 0.000 1.088 194 R CA 1.338 57.063 56.100 -0.624 0.000 0.985 194 R CB 0.006 29.699 30.300 -1.012 0.000 0.880 194 R HN 0.317 nan 8.270 nan 0.000 0.451 195 F N -0.816 119.129 119.950 -0.009 0.000 2.619 195 F HA 0.362 4.889 4.527 0.001 0.000 0.281 195 F C 1.001 176.788 175.800 -0.022 0.000 1.065 195 F CA -0.578 57.413 58.000 -0.014 0.000 1.304 195 F CB 0.124 39.114 39.000 -0.017 0.000 1.059 195 F HN -0.137 nan 8.300 nan 0.000 0.648 196 A N 0.477 123.371 122.820 0.124 0.000 2.279 196 A HA 0.269 4.590 4.320 0.001 0.000 0.303 196 A C 0.642 178.217 177.584 -0.015 0.000 1.108 196 A CA -0.364 51.693 52.037 0.033 0.000 0.830 196 A CB 0.264 19.274 19.000 0.017 0.000 1.106 196 A HN 0.218 nan 8.150 nan 0.000 0.493 197 D N 0.104 120.455 120.400 -0.081 0.000 2.213 197 D HA 0.241 4.882 4.640 0.001 0.000 0.205 197 D C 0.630 176.920 176.300 -0.016 0.000 0.961 197 D CA 1.742 55.723 54.000 -0.032 0.000 0.853 197 D CB 0.299 41.087 40.800 -0.021 0.000 0.967 197 D HN 0.667 nan 8.370 nan 0.000 0.496 198 A N 0.533 123.288 122.820 -0.108 0.000 2.572 198 A HA 0.601 4.921 4.320 0.001 0.000 0.295 198 A C -0.897 176.665 177.584 -0.037 0.000 1.072 198 A CA -0.797 51.223 52.037 -0.027 0.000 0.691 198 A CB 1.267 20.287 19.000 0.032 0.000 1.291 198 A HN 0.102 nan 8.150 nan 0.000 0.404 199 I N -0.792 119.777 120.570 -0.001 0.000 2.525 199 I HA 0.736 4.907 4.170 0.001 0.000 0.301 199 I C -0.807 175.311 176.117 0.001 0.000 0.992 199 I CA -0.823 60.476 61.300 -0.001 0.000 1.162 199 I CB 1.563 39.567 38.000 0.006 0.000 1.332 199 I HN 0.465 nan 8.210 nan 0.000 0.458 200 I N 5.420 125.988 120.570 -0.005 0.000 2.359 200 I HA 0.467 4.637 4.170 0.001 0.000 0.294 200 I C -0.681 175.438 176.117 0.003 0.000 0.987 200 I CA -0.822 60.476 61.300 -0.004 0.000 1.225 200 I CB 1.884 39.874 38.000 -0.017 0.000 1.366 200 I HN 0.352 nan 8.210 nan 0.000 0.466 201 V N 5.569 125.489 119.914 0.010 0.000 2.577 201 V HA 0.545 4.665 4.120 0.001 0.000 0.303 201 V C 0.464 176.569 176.094 0.019 0.000 1.042 201 V CA -0.328 61.972 62.300 -0.001 0.000 0.872 201 V CB 1.372 33.186 31.823 -0.014 0.000 0.998 201 V HN 0.963 nan 8.190 nan 0.000 0.423 202 G N 3.104 111.900 108.800 -0.007 0.000 2.601 202 G HA2 0.126 4.086 3.960 0.001 0.000 0.214 202 G HA3 0.126 4.086 3.960 0.001 0.000 0.214 202 G C 1.073 175.695 174.900 -0.463 0.000 2.067 202 G CA -0.135 44.982 45.100 0.028 0.000 0.774 202 G HN 0.542 nan 8.290 nan 0.000 0.729 203 R N 0.536 120.590 120.500 -0.743 0.000 2.133 203 R HA -0.085 4.255 4.340 0.001 0.000 0.247 203 R C 2.850 178.854 176.300 -0.494 0.000 1.151 203 R CA 1.664 57.199 56.100 -0.942 0.000 0.971 203 R CB -0.418 29.589 30.300 -0.489 0.000 0.866 203 R HN 0.300 nan 8.270 nan 0.000 0.447 204 S N 0.292 115.826 115.700 -0.277 0.000 2.419 204 S HA -0.100 4.370 4.470 0.001 0.000 0.235 204 S C 1.790 176.302 174.600 -0.147 0.000 1.019 204 S CA 1.061 59.161 58.200 -0.167 0.000 0.982 204 S CB -0.064 63.070 63.200 -0.110 0.000 0.789 204 S HN 0.255 nan 8.310 nan 0.000 0.490 205 I N -0.235 120.241 120.570 -0.156 0.000 2.685 205 I HA -0.020 4.150 4.170 0.001 0.000 0.251 205 I C 2.098 178.199 176.117 -0.027 0.000 1.102 205 I CA 0.560 61.814 61.300 -0.077 0.000 1.442 205 I CB -0.314 37.672 38.000 -0.023 0.000 1.194 205 I HN 0.370 nan 8.210 nan 0.000 0.448 206 Y N 0.841 121.135 120.300 -0.010 0.000 2.571 206 Y HA 0.144 4.695 4.550 0.001 0.000 0.294 206 Y C 1.651 177.552 175.900 0.002 0.000 1.141 206 Y CA 0.727 58.826 58.100 -0.001 0.000 1.308 206 Y CB -0.884 37.581 38.460 0.008 0.000 1.002 206 Y HN 0.046 nan 8.280 nan 0.000 0.551 207 L N 0.545 121.730 121.223 -0.064 0.000 2.640 207 L HA 0.454 4.794 4.340 0.001 0.000 0.230 207 L C 1.308 178.169 176.870 -0.016 0.000 1.123 207 L CA -0.153 54.684 54.840 -0.005 0.000 0.900 207 L CB -0.304 41.703 42.059 -0.087 0.000 1.146 207 L HN 0.261 nan 8.230 nan 0.000 0.484 208 A N 0.041 122.843 122.820 -0.030 0.000 2.425 208 A HA 0.041 4.361 4.320 0.001 0.000 0.242 208 A C 0.740 178.322 177.584 -0.003 0.000 1.077 208 A CA -0.248 51.773 52.037 -0.027 0.000 0.781 208 A CB 0.291 19.265 19.000 -0.042 0.000 1.020 208 A HN 0.127 nan 8.150 nan 0.000 0.494 209 D N 0.086 120.482 120.400 -0.007 0.000 2.178 209 D HA -0.075 4.565 4.640 0.001 0.000 0.201 209 D C 0.198 176.500 176.300 0.003 0.000 0.980 209 D CA 1.540 55.541 54.000 0.002 0.000 0.842 209 D CB 0.118 40.917 40.800 -0.002 0.000 0.948 209 D HN 0.501 nan 8.370 nan 0.000 0.472 210 N N -0.617 118.078 118.700 -0.008 0.000 2.716 210 N HA 0.144 4.885 4.740 0.001 0.000 0.253 210 N C -2.271 173.224 175.510 -0.024 0.000 1.170 210 N CA -1.734 51.311 53.050 -0.009 0.000 0.807 210 N CB 1.796 40.275 38.487 -0.013 0.000 1.183 210 N HN -0.262 nan 8.380 nan 0.000 0.524 211 P HA -0.119 nan 4.420 nan 0.000 0.216 211 P C 1.037 178.300 177.300 -0.061 0.000 1.153 211 P CA 1.490 64.579 63.100 -0.018 0.000 0.858 211 P CB 0.370 32.084 31.700 0.024 0.000 0.789 212 A N -0.223 122.574 122.820 -0.037 0.000 1.902 212 A HA -0.129 4.191 4.320 0.001 0.000 0.217 212 A C 2.319 179.753 177.584 -0.251 0.000 1.181 212 A CA 2.153 54.145 52.037 -0.075 0.000 0.623 212 A CB -1.592 17.466 19.000 0.096 0.000 0.818 212 A HN 0.205 nan 8.150 nan 0.000 0.443 213 A N -0.257 122.482 122.820 -0.135 0.000 1.930 213 A HA 0.213 4.534 4.320 0.001 0.000 0.217 213 A C 2.487 179.966 177.584 -0.175 0.000 1.175 213 A CA 1.922 53.877 52.037 -0.137 0.000 0.627 213 A CB -0.940 18.021 19.000 -0.065 0.000 0.815 213 A HN 1.013 nan 8.150 nan 0.000 0.443 214 A N -0.036 122.695 122.820 -0.148 0.000 1.902 214 A HA 0.164 4.484 4.320 0.001 0.000 0.217 214 A C 2.507 179.977 177.584 -0.190 0.000 1.181 214 A CA 2.078 54.034 52.037 -0.135 0.000 0.623 214 A CB -1.015 17.926 19.000 -0.099 0.000 0.818 214 A HN 1.020 nan 8.150 nan 0.000 0.443 215 A N -0.133 122.522 122.820 -0.276 0.000 1.902 215 A HA 0.166 4.486 4.320 0.001 0.000 0.217 215 A C 2.516 179.817 177.584 -0.472 0.000 1.181 215 A CA 2.106 53.939 52.037 -0.340 0.000 0.623 215 A CB -1.051 17.728 19.000 -0.369 0.000 0.818 215 A HN 1.068 nan 8.150 nan 0.000 0.443 216 A N -0.444 121.926 122.820 -0.750 0.000 1.902 216 A HA 0.094 4.415 4.320 0.001 0.000 0.217 216 A C 2.418 179.891 177.584 -0.185 0.000 1.181 216 A CA 1.995 53.732 52.037 -0.500 0.000 0.623 216 A CB -1.413 17.362 19.000 -0.375 0.000 0.818 216 A HN 0.746 nan 8.150 nan 0.000 0.443 217 G N -0.093 108.607 108.800 -0.167 0.000 2.418 217 G HA2 -0.190 3.771 3.960 0.001 0.000 0.217 217 G HA3 -0.190 3.771 3.960 0.001 0.000 0.217 217 G C 1.530 176.388 174.900 -0.070 0.000 1.158 217 G CA 1.122 46.167 45.100 -0.091 0.000 0.771 217 G HN 0.478 nan 8.290 nan 0.000 0.545 218 I N 0.448 120.968 120.570 -0.084 0.000 2.226 218 I HA -0.125 4.046 4.170 0.001 0.000 0.245 218 I C 2.642 178.741 176.117 -0.028 0.000 1.100 218 I CA 0.805 62.074 61.300 -0.052 0.000 1.374 218 I CB -0.135 37.832 38.000 -0.055 0.000 1.057 218 I HN 0.149 nan 8.210 nan 0.000 0.413 219 I N 0.438 120.994 120.570 -0.024 0.000 2.226 219 I HA -0.272 3.898 4.170 0.001 0.000 0.245 219 I C 2.546 178.672 176.117 0.016 0.000 1.100 219 I CA 1.247 62.559 61.300 0.019 0.000 1.374 219 I CB -0.294 37.751 38.000 0.074 0.000 1.057 219 I HN 0.224 nan 8.210 nan 0.000 0.413 220 E N 1.204 121.406 120.200 0.004 0.000 2.204 220 E HA -0.207 4.144 4.350 0.001 0.000 0.195 220 E C 2.126 178.725 176.600 -0.002 0.000 0.990 220 E CA 1.627 58.030 56.400 0.006 0.000 0.821 220 E CB -0.160 29.539 29.700 -0.002 0.000 0.750 220 E HN 0.473 nan 8.360 nan 0.000 0.477 221 S N -0.592 115.102 115.700 -0.009 0.000 2.522 221 S HA 0.050 4.520 4.470 0.001 0.000 0.227 221 S C 1.081 175.676 174.600 -0.008 0.000 0.986 221 S CA -0.084 58.110 58.200 -0.011 0.000 0.929 221 S CB -0.474 62.716 63.200 -0.016 0.000 0.769 221 S HN 0.226 nan 8.310 nan 0.000 0.529 222 I N 0.000 120.567 120.570 -0.004 0.000 2.984 222 I HA 0.000 4.170 4.170 0.001 0.000 0.288 222 I CA 0.000 61.296 61.300 -0.006 0.000 1.566 222 I CB 0.000 38.000 38.000 0.000 0.000 1.214 222 I HN 0.000 nan 8.210 nan 0.000 0.494