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 3m41_1_B DATA FIRST_RESID 5 DATA SEQUENCE RVDVMDVMNR LILAMDLMNR DDALRVTGEV REYIDTVKIG YPLVLSEGMD DATA SEQUENCE IIAEFRKRFG CRIIADFKVA DIPETNEKIC RATFKAGADA IIVHGFPGAD DATA SEQUENCE SVRACLNVAE EMGREVFLLT EMSHPGAEMF IQGAADEIAR MGVDLGVKNY DATA SEQUENCE VGPSTRPERL SRLREIIGQD SFLISPXXXX XXXXXXXTLR FADAIIVGRS DATA SEQUENCE IYLADNPAAA AAGIIESIK 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 5 R HA 0.000 nan 4.340 nan 0.000 0.208 5 R C 0.000 176.316 176.300 0.027 0.000 0.893 5 R CA 0.000 56.134 56.100 0.056 0.000 0.921 5 R CB 0.000 30.348 30.300 0.080 0.000 0.687 6 V N 1.517 121.438 119.914 0.011 0.000 2.515 6 V HA -0.170 3.955 4.120 0.007 0.000 0.250 6 V C 1.333 177.411 176.094 -0.026 0.000 1.058 6 V CA 2.712 65.007 62.300 -0.007 0.000 1.064 6 V CB -0.017 31.803 31.823 -0.005 0.000 0.675 6 V HN 0.790 nan 8.190 nan 0.000 0.461 7 D N 0.234 120.621 120.400 -0.023 0.000 2.340 7 D HA 0.030 4.674 4.640 0.007 0.000 0.220 7 D C 0.558 176.815 176.300 -0.072 0.000 1.039 7 D CA 0.863 54.839 54.000 -0.040 0.000 0.866 7 D CB -0.203 40.581 40.800 -0.026 0.000 0.913 7 D HN 0.486 nan 8.370 nan 0.000 0.523 8 V N -2.197 117.663 119.914 -0.090 0.000 3.019 8 V HA 0.566 4.691 4.120 0.007 0.000 0.317 8 V C 0.540 176.446 176.094 -0.313 0.000 1.094 8 V CA -1.531 60.648 62.300 -0.202 0.000 1.000 8 V CB 1.653 33.383 31.823 -0.154 0.000 1.060 8 V HN 0.105 nan 8.190 nan 0.000 0.443 9 M N 0.561 119.842 119.600 -0.532 0.000 2.249 9 M HA 0.399 4.883 4.480 0.007 0.000 0.340 9 M C -0.709 175.357 176.300 -0.389 0.000 1.166 9 M CA 0.485 55.525 55.300 -0.434 0.000 1.115 9 M CB -0.271 32.086 32.600 -0.405 0.000 1.606 9 M HN 0.602 nan 8.290 nan 0.000 0.448 10 D N 3.535 123.842 120.400 -0.156 0.000 2.316 10 D HA 0.375 5.020 4.640 0.007 0.000 0.245 10 D C -0.846 175.462 176.300 0.013 0.000 1.171 10 D CA -0.171 53.806 54.000 -0.037 0.000 0.856 10 D CB 1.406 42.201 40.800 -0.009 0.000 1.090 10 D HN 0.456 nan 8.370 nan 0.000 0.476 11 V N 4.410 124.388 119.914 0.107 0.000 2.350 11 V HA 0.183 4.308 4.120 0.007 0.000 0.276 11 V C 0.599 176.760 176.094 0.112 0.000 1.028 11 V CA -0.733 61.650 62.300 0.139 0.000 0.860 11 V CB 1.310 33.288 31.823 0.258 0.000 0.990 11 V HN 0.534 nan 8.190 nan 0.000 0.453 12 M N 5.824 125.474 119.600 0.083 0.000 2.260 12 M HA 0.092 4.576 4.480 0.007 0.000 0.348 12 M C 1.011 177.360 176.300 0.082 0.000 1.342 12 M CA 0.699 56.044 55.300 0.074 0.000 1.040 12 M CB -0.221 32.418 32.600 0.065 0.000 1.810 12 M HN 0.819 nan 8.290 nan 0.000 0.453 13 N N 3.345 122.090 118.700 0.075 0.000 2.732 13 N HA -0.245 4.500 4.740 0.007 0.000 0.250 13 N C -0.517 175.030 175.510 0.063 0.000 1.097 13 N CA 1.521 54.611 53.050 0.067 0.000 0.812 13 N CB -1.089 37.444 38.487 0.076 0.000 1.148 13 N HN 0.899 nan 8.380 nan 0.000 0.572 14 R N -2.423 118.125 120.500 0.081 0.000 3.627 14 R HA -0.212 4.133 4.340 0.007 0.000 0.281 14 R C -0.404 175.935 176.300 0.064 0.000 1.140 14 R CA 1.002 57.152 56.100 0.083 0.000 0.761 14 R CB -1.637 28.696 30.300 0.056 0.000 1.181 14 R HN 0.294 nan 8.270 nan 0.000 0.472 15 L N 0.849 122.113 121.223 0.069 0.000 2.372 15 L HA 0.524 4.869 4.340 0.007 0.000 0.274 15 L C -0.514 176.391 176.870 0.059 0.000 0.988 15 L CA -0.649 54.223 54.840 0.053 0.000 0.833 15 L CB 1.543 43.630 42.059 0.047 0.000 1.236 15 L HN 0.105 nan 8.230 nan 0.000 0.410 16 I N 5.355 125.953 120.570 0.046 0.000 2.336 16 I HA 0.278 4.452 4.170 0.007 0.000 0.292 16 I C -0.541 175.592 176.117 0.026 0.000 0.991 16 I CA -0.844 60.476 61.300 0.033 0.000 1.227 16 I CB 1.701 39.709 38.000 0.014 0.000 1.366 16 I HN 0.479 nan 8.210 nan 0.000 0.466 17 L N 7.345 128.585 121.223 0.028 0.000 2.315 17 L HA 0.412 4.757 4.340 0.007 0.000 0.283 17 L C 0.445 177.332 176.870 0.029 0.000 1.089 17 L CA 0.120 54.987 54.840 0.045 0.000 0.833 17 L CB 0.745 42.834 42.059 0.049 0.000 1.170 17 L HN 0.691 nan 8.230 nan 0.000 0.442 18 A N 6.381 129.240 122.820 0.066 0.000 2.539 18 A HA 0.365 4.690 4.320 0.007 0.000 0.306 18 A C 0.143 177.778 177.584 0.085 0.000 1.392 18 A CA -0.469 51.602 52.037 0.058 0.000 1.060 18 A CB -0.555 18.498 19.000 0.087 0.000 1.134 18 A HN 0.756 nan 8.150 nan 0.000 0.542 19 M N 2.951 122.530 119.600 -0.035 0.000 2.725 19 M HA 0.234 4.718 4.480 0.007 0.000 0.322 19 M C -0.541 175.620 176.300 -0.231 0.000 1.393 19 M CA -0.673 54.551 55.300 -0.126 0.000 1.452 19 M CB -0.431 32.136 32.600 -0.055 0.000 1.242 19 M HN 0.496 nan 8.290 nan 0.000 0.487 20 D N 3.113 123.259 120.400 -0.423 0.000 2.349 20 D HA 0.153 4.797 4.640 0.007 0.000 0.214 20 D C 0.204 176.301 176.300 -0.338 0.000 1.063 20 D CA 0.238 54.065 54.000 -0.289 0.000 0.847 20 D CB 0.133 40.877 40.800 -0.092 0.000 0.933 20 D HN 0.491 nan 8.370 nan 0.000 0.513 21 L N 0.546 121.473 121.223 -0.493 0.000 2.483 21 L HA 0.116 4.461 4.340 0.007 0.000 0.276 21 L C 1.716 178.526 176.870 -0.100 0.000 1.213 21 L CA 0.168 54.849 54.840 -0.265 0.000 0.843 21 L CB 0.694 42.618 42.059 -0.225 0.000 1.107 21 L HN -0.207 nan 8.230 nan 0.000 0.487 22 M N 1.344 120.920 119.600 -0.041 0.000 2.382 22 M HA 0.086 4.571 4.480 0.007 0.000 0.247 22 M C -0.003 176.310 176.300 0.021 0.000 1.104 22 M CA 0.041 55.340 55.300 -0.002 0.000 1.030 22 M CB -0.002 32.601 32.600 0.005 0.000 1.424 22 M HN 0.713 nan 8.290 nan 0.000 0.486 23 N N -0.155 118.559 118.700 0.022 0.000 2.361 23 N HA 0.266 5.010 4.740 0.007 0.000 0.302 23 N C 0.415 175.957 175.510 0.054 0.000 1.074 23 N CA -0.775 52.296 53.050 0.035 0.000 0.850 23 N CB 1.311 39.815 38.487 0.028 0.000 1.228 23 N HN -0.030 nan 8.380 nan 0.000 0.491 24 R N 1.295 121.832 120.500 0.062 0.000 2.081 24 R HA -0.174 4.170 4.340 0.007 0.000 0.235 24 R C 0.264 176.595 176.300 0.052 0.000 1.131 24 R CA 1.823 57.970 56.100 0.078 0.000 0.960 24 R CB -0.279 30.060 30.300 0.065 0.000 0.856 24 R HN 0.706 nan 8.270 nan 0.000 0.436 25 D N 0.713 121.133 120.400 0.034 0.000 2.092 25 D HA -0.160 4.485 4.640 0.007 0.000 0.193 25 D C 1.521 177.839 176.300 0.031 0.000 0.994 25 D CA 1.451 55.466 54.000 0.024 0.000 0.828 25 D CB -0.451 40.361 40.800 0.020 0.000 0.963 25 D HN 0.282 nan 8.370 nan 0.000 0.450 26 D N 0.514 120.935 120.400 0.036 0.000 2.117 26 D HA -0.087 4.557 4.640 0.007 0.000 0.197 26 D C 2.026 178.353 176.300 0.045 0.000 0.987 26 D CA 1.299 55.322 54.000 0.038 0.000 0.829 26 D CB -0.400 40.420 40.800 0.034 0.000 0.961 26 D HN 0.143 nan 8.370 nan 0.000 0.460 27 A N 0.789 123.647 122.820 0.062 0.000 1.883 27 A HA -0.140 4.185 4.320 0.007 0.000 0.217 27 A C 2.406 180.045 177.584 0.091 0.000 1.186 27 A CA 1.060 53.169 52.037 0.121 0.000 0.624 27 A CB -0.822 18.323 19.000 0.243 0.000 0.822 27 A HN 0.209 nan 8.150 nan 0.000 0.444 28 L N -1.249 119.989 121.223 0.025 0.000 2.056 28 L HA -0.149 4.195 4.340 0.007 0.000 0.207 28 L C 2.804 179.731 176.870 0.096 0.000 1.078 28 L CA 1.684 56.533 54.840 0.015 0.000 0.749 28 L CB -0.514 41.519 42.059 -0.043 0.000 0.901 28 L HN 0.492 nan 8.230 nan 0.000 0.433 29 R N 0.314 120.846 120.500 0.053 0.000 2.070 29 R HA -0.137 4.207 4.340 0.007 0.000 0.232 29 R C 2.230 178.550 176.300 0.034 0.000 1.138 29 R CA 1.750 57.880 56.100 0.050 0.000 0.936 29 R CB -0.293 30.031 30.300 0.039 0.000 0.839 29 R HN 0.107 nan 8.270 nan 0.000 0.429 30 V N 0.800 120.734 119.914 0.033 0.000 2.407 30 V HA -0.219 3.905 4.120 0.007 0.000 0.248 30 V C 2.254 178.339 176.094 -0.014 0.000 1.055 30 V CA 2.280 64.603 62.300 0.038 0.000 1.049 30 V CB -0.591 31.282 31.823 0.084 0.000 0.662 30 V HN 0.510 nan 8.190 nan 0.000 0.455 31 T N 0.404 114.907 114.554 -0.086 0.000 2.788 31 T HA -0.115 4.240 4.350 0.007 0.000 0.268 31 T C 1.935 176.365 174.700 -0.449 0.000 1.044 31 T CA 1.518 63.437 62.100 -0.302 0.000 1.139 31 T CB -0.605 67.964 68.868 -0.498 0.000 0.867 31 T HN 0.628 nan 8.240 nan 0.000 0.454 32 G N 1.307 109.956 108.800 -0.252 0.000 2.422 32 G HA2 -0.202 3.762 3.960 0.007 0.000 0.218 32 G HA3 -0.202 3.762 3.960 0.007 0.000 0.218 32 G C 1.412 176.287 174.900 -0.042 0.000 1.146 32 G CA 0.708 45.789 45.100 -0.031 0.000 0.769 32 G HN 0.521 nan 8.290 nan 0.000 0.547 33 E N -0.259 119.928 120.200 -0.023 0.000 2.160 33 E HA -0.081 4.273 4.350 0.007 0.000 0.195 33 E C 2.245 178.852 176.600 0.012 0.000 0.991 33 E CA 1.312 57.717 56.400 0.008 0.000 0.810 33 E CB -0.018 29.703 29.700 0.035 0.000 0.742 33 E HN 0.515 nan 8.360 nan 0.000 0.466 34 V N -0.877 119.031 119.914 -0.011 0.000 3.214 34 V HA 0.192 4.317 4.120 0.007 0.000 0.330 34 V C 1.637 177.687 176.094 -0.075 0.000 1.403 34 V CA -0.121 62.215 62.300 0.059 0.000 1.143 34 V CB -0.056 31.847 31.823 0.132 0.000 1.098 34 V HN 0.133 nan 8.190 nan 0.000 0.463 35 R N 2.362 122.761 120.500 -0.170 0.000 2.152 35 R HA -0.148 4.196 4.340 0.007 0.000 0.232 35 R C 1.713 177.905 176.300 -0.179 0.000 1.117 35 R CA 1.937 57.931 56.100 -0.177 0.000 0.981 35 R CB -0.529 29.709 30.300 -0.104 0.000 0.870 35 R HN 0.768 nan 8.270 nan 0.000 0.451 36 E N -0.177 119.799 120.200 -0.374 0.000 2.481 36 E HA -0.121 4.233 4.350 0.007 0.000 0.195 36 E C 0.417 176.812 176.600 -0.341 0.000 1.047 36 E CA 0.447 56.604 56.400 -0.405 0.000 0.867 36 E CB -0.025 29.346 29.700 -0.548 0.000 0.858 36 E HN 0.515 nan 8.360 nan 0.000 0.513 37 Y N 1.475 121.777 120.300 0.003 0.000 2.444 37 Y HA 0.362 4.917 4.550 0.007 0.000 0.249 37 Y C 0.958 176.863 175.900 0.009 0.000 1.134 37 Y CA -0.719 57.384 58.100 0.006 0.000 1.261 37 Y CB 0.423 38.884 38.460 0.001 0.000 1.143 37 Y HN 0.088 nan 8.280 nan 0.000 0.523 38 I N -2.714 117.919 120.570 0.104 0.000 2.752 38 I HA 0.446 4.620 4.170 0.007 0.000 0.295 38 I C -0.606 175.539 176.117 0.048 0.000 1.219 38 I CA -0.856 60.490 61.300 0.077 0.000 1.030 38 I CB 2.765 40.804 38.000 0.066 0.000 1.259 38 I HN -0.113 nan 8.210 nan 0.000 0.423 39 D N 1.934 122.367 120.400 0.056 0.000 2.503 39 D HA 0.158 4.802 4.640 0.007 0.000 0.218 39 D C -0.253 176.082 176.300 0.059 0.000 1.183 39 D CA 0.024 54.058 54.000 0.057 0.000 0.827 39 D CB 0.853 41.685 40.800 0.053 0.000 1.034 39 D HN 0.552 nan 8.370 nan 0.000 0.510 40 T N 0.309 114.894 114.554 0.052 0.000 2.881 40 T HA 0.520 4.874 4.350 0.007 0.000 0.291 40 T C -0.855 173.854 174.700 0.015 0.000 0.990 40 T CA -0.537 61.585 62.100 0.037 0.000 0.976 40 T CB 2.308 71.204 68.868 0.048 0.000 0.970 40 T HN -0.123 nan 8.240 nan 0.000 0.438 41 V N 3.373 123.280 119.914 -0.012 0.000 2.588 41 V HA 0.538 4.662 4.120 0.007 0.000 0.304 41 V C -0.095 175.919 176.094 -0.132 0.000 1.042 41 V CA -1.015 61.254 62.300 -0.051 0.000 0.877 41 V CB 2.115 33.924 31.823 -0.023 0.000 0.996 41 V HN 0.725 nan 8.190 nan 0.000 0.425 42 K N 4.621 124.936 120.400 -0.140 0.000 2.213 42 K HA 0.618 4.942 4.320 0.007 0.000 0.270 42 K C -1.302 175.172 176.600 -0.211 0.000 1.002 42 K CA -0.548 55.626 56.287 -0.188 0.000 0.868 42 K CB 0.907 33.312 32.500 -0.158 0.000 1.093 42 K HN 0.458 nan 8.250 nan 0.000 0.454 43 I N 2.764 123.178 120.570 -0.261 0.000 2.569 43 I HA 0.445 4.619 4.170 0.007 0.000 0.296 43 I C 0.658 176.689 176.117 -0.144 0.000 1.028 43 I CA -0.562 60.593 61.300 -0.241 0.000 1.082 43 I CB 1.436 39.238 38.000 -0.330 0.000 1.264 43 I HN 0.844 nan 8.210 nan 0.000 0.429 44 G N 3.248 112.022 108.800 -0.043 0.000 3.013 44 G HA2 0.421 4.385 3.960 0.007 0.000 0.278 44 G HA3 0.421 4.385 3.960 0.007 0.000 0.278 44 G C 0.203 175.169 174.900 0.109 0.000 1.353 44 G CA -0.258 44.868 45.100 0.044 0.000 1.043 44 G HN 0.555 nan 8.290 nan 0.000 0.523 45 Y N 0.319 120.665 120.300 0.077 0.000 2.224 45 Y HA -0.077 4.477 4.550 0.007 0.000 0.289 45 Y C 0.093 175.958 175.900 -0.058 0.000 1.146 45 Y CA 1.379 59.418 58.100 -0.101 0.000 1.182 45 Y CB -0.464 37.883 38.460 -0.189 0.000 0.983 45 Y HN 0.333 nan 8.280 nan 0.000 0.524 46 P HA -0.220 nan 4.420 nan 0.000 0.215 46 P C 1.603 178.934 177.300 0.051 0.000 1.153 46 P CA 1.256 64.395 63.100 0.064 0.000 0.853 46 P CB -0.029 31.696 31.700 0.041 0.000 0.788 47 L N -0.670 120.582 121.223 0.048 0.000 2.005 47 L HA -0.106 4.239 4.340 0.007 0.000 0.207 47 L C 2.199 179.111 176.870 0.070 0.000 1.072 47 L CA 1.866 56.735 54.840 0.047 0.000 0.744 47 L CB -1.182 40.894 42.059 0.027 0.000 0.895 47 L HN -0.201 nan 8.230 nan 0.000 0.433 48 V N -0.339 119.631 119.914 0.093 0.000 2.427 48 V HA -0.260 3.865 4.120 0.007 0.000 0.248 48 V C 2.500 178.637 176.094 0.072 0.000 1.051 48 V CA 1.760 64.125 62.300 0.107 0.000 1.048 48 V CB -0.462 31.462 31.823 0.169 0.000 0.666 48 V HN 0.424 nan 8.190 nan 0.000 0.456 49 L N -0.583 120.674 121.223 0.056 0.000 2.156 49 L HA -0.091 4.253 4.340 0.007 0.000 0.208 49 L C 2.519 179.392 176.870 0.005 0.000 1.095 49 L CA 1.287 56.127 54.840 0.001 0.000 0.770 49 L CB -0.513 41.517 42.059 -0.048 0.000 0.914 49 L HN 0.288 nan 8.230 nan 0.000 0.439 50 S N -0.716 114.997 115.700 0.021 0.000 2.395 50 S HA -0.063 4.411 4.470 0.007 0.000 0.225 50 S C 1.634 176.251 174.600 0.028 0.000 1.027 50 S CA 0.936 59.148 58.200 0.020 0.000 0.965 50 S CB 0.064 63.278 63.200 0.024 0.000 0.812 50 S HN 0.395 nan 8.310 nan 0.000 0.482 51 E N -0.030 120.197 120.200 0.044 0.000 2.490 51 E HA 0.336 4.691 4.350 0.007 0.000 0.209 51 E C 0.802 177.434 176.600 0.054 0.000 0.971 51 E CA 0.308 56.739 56.400 0.052 0.000 0.988 51 E CB 0.894 30.639 29.700 0.074 0.000 1.029 51 E HN 0.407 nan 8.360 nan 0.000 0.496 52 G N 1.714 110.546 108.800 0.054 0.000 2.675 52 G HA2 -0.189 3.775 3.960 0.007 0.000 0.686 52 G HA3 -0.189 3.775 3.960 0.007 0.000 0.686 52 G C 0.501 175.448 174.900 0.078 0.000 1.215 52 G CA -0.236 44.896 45.100 0.054 0.000 0.777 52 G HN -0.081 nan 8.290 nan 0.000 0.638 53 M N 0.484 120.132 119.600 0.079 0.000 2.460 53 M HA -0.023 4.462 4.480 0.007 0.000 0.263 53 M C 1.810 178.168 176.300 0.097 0.000 1.071 53 M CA 1.376 56.739 55.300 0.104 0.000 1.096 53 M CB -0.813 31.850 32.600 0.105 0.000 1.408 53 M HN 0.614 nan 8.290 nan 0.000 0.463 54 D N 0.560 121.008 120.400 0.080 0.000 2.265 54 D HA -0.106 4.539 4.640 0.007 0.000 0.208 54 D C 1.850 178.211 176.300 0.103 0.000 0.977 54 D CA 0.661 54.706 54.000 0.076 0.000 0.871 54 D CB -0.247 40.586 40.800 0.056 0.000 0.925 54 D HN 0.389 nan 8.370 nan 0.000 0.485 55 I N 0.275 120.924 120.570 0.131 0.000 2.567 55 I HA -0.210 3.964 4.170 0.007 0.000 0.257 55 I C 1.920 178.210 176.117 0.287 0.000 1.184 55 I CA 0.600 62.028 61.300 0.213 0.000 1.451 55 I CB 0.158 38.304 38.000 0.243 0.000 1.089 55 I HN -0.053 nan 8.210 nan 0.000 0.441 56 I N 0.623 121.292 120.570 0.164 0.000 2.142 56 I HA -0.295 3.879 4.170 0.007 0.000 0.240 56 I C 2.684 178.898 176.117 0.161 0.000 1.078 56 I CA 1.442 62.813 61.300 0.118 0.000 1.343 56 I CB -0.560 37.472 38.000 0.054 0.000 1.046 56 I HN 0.244 nan 8.210 nan 0.000 0.405 57 A N 0.070 122.962 122.820 0.121 0.000 1.972 57 A HA -0.261 4.063 4.320 0.007 0.000 0.219 57 A C 2.269 179.908 177.584 0.090 0.000 1.169 57 A CA 1.870 53.962 52.037 0.092 0.000 0.635 57 A CB -0.626 18.411 19.000 0.062 0.000 0.810 57 A HN 0.527 nan 8.150 nan 0.000 0.446 58 E N -1.126 119.140 120.200 0.109 0.000 2.077 58 E HA -0.190 4.165 4.350 0.007 0.000 0.193 58 E C 1.611 178.211 176.600 -0.001 0.000 0.989 58 E CA 1.250 57.669 56.400 0.032 0.000 0.800 58 E CB -0.258 29.457 29.700 0.025 0.000 0.746 58 E HN 0.573 nan 8.360 nan 0.000 0.452 59 F N 1.052 121.016 119.950 0.023 0.000 2.095 59 F HA -0.140 4.392 4.527 0.009 0.000 0.298 59 F C 2.585 178.442 175.800 0.096 0.000 1.104 59 F CA 1.635 59.717 58.000 0.137 0.000 1.232 59 F CB -0.207 38.915 39.000 0.204 0.000 0.987 59 F HN -0.044 nan 8.300 nan 0.000 0.475 60 R N -0.075 120.577 120.500 0.253 0.000 2.096 60 R HA -0.176 4.168 4.340 0.007 0.000 0.235 60 R C 2.168 178.504 176.300 0.060 0.000 1.127 60 R CA 1.572 57.762 56.100 0.151 0.000 0.968 60 R CB -0.371 29.992 30.300 0.106 0.000 0.861 60 R HN 0.256 nan 8.270 nan 0.000 0.440 61 K N 0.941 121.340 120.400 -0.001 0.000 2.044 61 K HA -0.065 4.260 4.320 0.007 0.000 0.204 61 K C 2.083 178.593 176.600 -0.149 0.000 1.049 61 K CA 0.974 57.226 56.287 -0.058 0.000 0.945 61 K CB 0.162 32.626 32.500 -0.060 0.000 0.724 61 K HN 0.022 nan 8.250 nan 0.000 0.440 62 R N -0.904 119.406 120.500 -0.318 0.000 2.115 62 R HA -0.037 4.307 4.340 0.007 0.000 0.226 62 R C 1.454 177.395 176.300 -0.599 0.000 1.100 62 R CA 1.298 57.043 56.100 -0.591 0.000 0.980 62 R CB 0.035 29.728 30.300 -1.012 0.000 0.875 62 R HN 0.260 nan 8.270 nan 0.000 0.445 63 F N -1.650 118.284 119.950 -0.027 0.000 2.746 63 F HA 0.313 4.845 4.527 0.007 0.000 0.313 63 F C 1.334 177.140 175.800 0.011 0.000 1.095 63 F CA 0.059 58.053 58.000 -0.011 0.000 1.224 63 F CB 0.983 39.988 39.000 0.008 0.000 1.060 63 F HN 0.082 nan 8.300 nan 0.000 0.584 64 G N 1.589 110.474 108.800 0.141 0.000 2.179 64 G HA2 -0.331 3.633 3.960 0.007 0.000 0.257 64 G HA3 -0.331 3.633 3.960 0.007 0.000 0.257 64 G C 0.237 175.208 174.900 0.119 0.000 1.010 64 G CA 0.140 45.299 45.100 0.099 0.000 0.736 64 G HN 0.544 nan 8.290 nan 0.000 0.513 65 C N -1.188 118.219 119.300 0.179 0.000 2.351 65 C HA 0.885 5.350 4.460 0.007 0.000 0.359 65 C C 1.015 176.070 174.990 0.109 0.000 1.193 65 C CA -1.619 57.489 59.018 0.151 0.000 2.270 65 C CB 1.295 29.155 27.740 0.200 0.000 2.369 65 C HN 0.755 nan 8.230 nan 0.000 0.553 66 R N 1.638 122.179 120.500 0.069 0.000 2.490 66 R HA 0.507 4.851 4.340 0.007 0.000 0.280 66 R C -0.812 175.499 176.300 0.018 0.000 1.077 66 R CA -0.277 55.846 56.100 0.037 0.000 1.065 66 R CB 0.330 30.643 30.300 0.022 0.000 1.003 66 R HN 0.788 nan 8.270 nan 0.000 0.470 67 I N 6.384 126.948 120.570 -0.009 0.000 2.389 67 I HA 0.291 4.466 4.170 0.007 0.000 0.288 67 I C -0.048 176.002 176.117 -0.112 0.000 0.999 67 I CA -0.761 60.494 61.300 -0.075 0.000 1.129 67 I CB 1.693 39.642 38.000 -0.085 0.000 1.288 67 I HN 0.629 nan 8.210 nan 0.000 0.444 68 I N 5.328 125.789 120.570 -0.181 0.000 2.312 68 I HA 0.377 4.551 4.170 0.007 0.000 0.290 68 I C 0.598 176.502 176.117 -0.355 0.000 1.008 68 I CA -0.604 60.545 61.300 -0.251 0.000 1.226 68 I CB 1.695 39.490 38.000 -0.342 0.000 1.371 68 I HN 0.600 nan 8.210 nan 0.000 0.468 69 A N 4.667 127.204 122.820 -0.471 0.000 2.343 69 A HA 0.167 4.491 4.320 0.007 0.000 0.305 69 A C -0.015 177.100 177.584 -0.781 0.000 1.308 69 A CA -0.322 51.185 52.037 -0.883 0.000 0.949 69 A CB -0.072 18.061 19.000 -1.446 0.000 1.148 69 A HN 0.681 nan 8.150 nan 0.000 0.545 70 D N 3.042 123.141 120.400 -0.502 0.000 2.558 70 D HA 0.193 4.838 4.640 0.007 0.000 0.221 70 D C 0.076 176.331 176.300 -0.075 0.000 1.143 70 D CA 0.015 53.865 54.000 -0.251 0.000 1.010 70 D CB -0.603 40.102 40.800 -0.159 0.000 1.068 70 D HN 0.566 nan 8.370 nan 0.000 0.511 71 F N 1.313 121.041 119.950 -0.369 0.000 2.695 71 F HA 0.079 4.610 4.527 0.007 0.000 0.303 71 F C 1.063 176.798 175.800 -0.109 0.000 1.091 71 F CA -0.819 56.873 58.000 -0.514 0.000 1.300 71 F CB 0.414 39.080 39.000 -0.558 0.000 1.071 71 F HN -0.027 nan 8.300 nan 0.000 0.578 72 K N 1.222 121.660 120.400 0.064 0.000 3.278 72 K HA -0.182 4.143 4.320 0.007 0.000 0.270 72 K C -0.416 176.288 176.600 0.173 0.000 0.955 72 K CA 0.064 56.363 56.287 0.019 0.000 0.723 72 K CB -2.276 30.284 32.500 0.100 0.000 1.382 72 K HN 0.071 nan 8.250 nan 0.000 0.461 73 V N 0.290 120.275 119.914 0.118 0.000 2.557 73 V HA 0.134 4.259 4.120 0.007 0.000 0.301 73 V C 1.254 177.397 176.094 0.081 0.000 1.026 73 V CA 1.077 63.449 62.300 0.120 0.000 1.137 73 V CB 1.036 32.900 31.823 0.067 0.000 0.917 73 V HN 0.540 nan 8.190 nan 0.000 0.484 74 A N 3.723 126.575 122.820 0.053 0.000 3.165 74 A HA 0.403 4.727 4.320 0.007 0.000 0.212 74 A C -0.194 177.346 177.584 -0.073 0.000 0.935 74 A CA -0.415 51.574 52.037 -0.080 0.000 1.100 74 A CB 0.025 18.990 19.000 -0.059 0.000 1.260 74 A HN 0.723 nan 8.150 nan 0.000 0.532 75 D N 0.067 120.440 120.400 -0.044 0.000 2.650 75 D HA 0.524 5.168 4.640 0.007 0.000 0.255 75 D C 0.540 176.819 176.300 -0.036 0.000 1.135 75 D CA -0.366 53.617 54.000 -0.028 0.000 1.099 75 D CB 1.545 42.340 40.800 -0.009 0.000 1.273 75 D HN 0.465 nan 8.370 nan 0.000 0.628 76 I N -1.851 118.706 120.570 -0.022 0.000 3.060 76 I HA 0.192 4.366 4.170 0.007 0.000 0.285 76 I C -1.793 174.315 176.117 -0.014 0.000 1.190 76 I CA -1.298 59.991 61.300 -0.018 0.000 1.363 76 I CB 0.250 38.243 38.000 -0.011 0.000 1.396 76 I HN 0.114 nan 8.210 nan 0.000 0.607 77 P HA -0.220 nan 4.420 nan 0.000 0.215 77 P C 1.431 178.731 177.300 -0.000 0.000 1.157 77 P CA 1.747 64.844 63.100 -0.005 0.000 0.874 77 P CB 0.067 31.766 31.700 -0.002 0.000 0.790 78 E N -1.153 119.047 120.200 0.000 0.000 2.077 78 E HA -0.153 4.202 4.350 0.007 0.000 0.193 78 E C 1.584 178.185 176.600 0.002 0.000 0.989 78 E CA 1.742 58.144 56.400 0.003 0.000 0.800 78 E CB -0.482 29.219 29.700 0.002 0.000 0.746 78 E HN 0.112 nan 8.360 nan 0.000 0.452 79 T N 0.754 115.307 114.554 -0.001 0.000 2.812 79 T HA -0.079 4.276 4.350 0.007 0.000 0.264 79 T C 1.535 176.236 174.700 0.001 0.000 1.042 79 T CA 1.076 63.175 62.100 -0.002 0.000 1.140 79 T CB -0.302 68.562 68.868 -0.006 0.000 0.870 79 T HN 0.172 nan 8.240 nan 0.000 0.445 80 N N 1.354 120.054 118.700 0.000 0.000 2.104 80 N HA -0.095 4.650 4.740 0.007 0.000 0.190 80 N C 1.864 177.375 175.510 0.001 0.000 1.024 80 N CA 1.134 54.185 53.050 0.002 0.000 0.853 80 N CB -0.277 38.209 38.487 -0.003 0.000 1.008 80 N HN 0.568 nan 8.380 nan 0.000 0.424 81 E N 0.588 120.793 120.200 0.008 0.000 2.058 81 E HA -0.170 4.184 4.350 0.007 0.000 0.194 81 E C 1.760 178.367 176.600 0.012 0.000 0.997 81 E CA 1.174 57.585 56.400 0.018 0.000 0.801 81 E CB -0.059 29.654 29.700 0.022 0.000 0.746 81 E HN 0.406 nan 8.360 nan 0.000 0.450 82 K N 0.402 120.807 120.400 0.008 0.000 2.097 82 K HA -0.079 4.245 4.320 0.007 0.000 0.205 82 K C 2.176 178.775 176.600 -0.000 0.000 1.050 82 K CA 0.900 57.191 56.287 0.008 0.000 0.938 82 K CB -0.070 32.434 32.500 0.006 0.000 0.718 82 K HN 0.117 nan 8.250 nan 0.000 0.442 83 I N 0.789 121.358 120.570 -0.001 0.000 2.179 83 I HA -0.352 3.822 4.170 0.007 0.000 0.242 83 I C 2.372 178.455 176.117 -0.056 0.000 1.088 83 I CA 0.977 62.283 61.300 0.010 0.000 1.357 83 I CB -0.355 37.674 38.000 0.048 0.000 1.051 83 I HN 0.252 nan 8.210 nan 0.000 0.409 84 C N 0.196 119.420 119.300 -0.127 0.000 2.429 84 C HA -0.158 4.306 4.460 0.007 0.000 0.277 84 C C 2.972 177.742 174.990 -0.366 0.000 1.262 84 C CA 0.869 59.656 59.018 -0.386 0.000 1.733 84 C CB -1.162 26.433 27.740 -0.241 0.000 2.010 84 C HN 0.451 nan 8.230 nan 0.000 0.483 85 R N 1.028 121.488 120.500 -0.067 0.000 2.081 85 R HA -0.118 4.227 4.340 0.007 0.000 0.235 85 R C 2.247 178.569 176.300 0.037 0.000 1.131 85 R CA 1.738 57.871 56.100 0.056 0.000 0.960 85 R CB -0.409 29.932 30.300 0.068 0.000 0.856 85 R HN 0.480 nan 8.270 nan 0.000 0.436 86 A N -0.227 122.597 122.820 0.006 0.000 1.933 86 A HA -0.129 4.195 4.320 0.007 0.000 0.218 86 A C 2.141 179.747 177.584 0.035 0.000 1.175 86 A CA 2.005 54.060 52.037 0.031 0.000 0.628 86 A CB -0.779 18.242 19.000 0.035 0.000 0.814 86 A HN 0.451 nan 8.150 nan 0.000 0.444 87 T N -0.519 114.014 114.554 -0.035 0.000 2.777 87 T HA -0.049 4.306 4.350 0.007 0.000 0.266 87 T C 1.478 176.160 174.700 -0.029 0.000 1.040 87 T CA 1.402 63.471 62.100 -0.051 0.000 1.141 87 T CB -0.369 68.386 68.868 -0.188 0.000 0.868 87 T HN 0.389 nan 8.240 nan 0.000 0.444 88 F N 1.636 121.598 119.950 0.021 0.000 2.206 88 F HA 0.162 4.692 4.527 0.004 0.000 0.298 88 F C 2.278 178.085 175.800 0.011 0.000 1.090 88 F CA 0.233 58.234 58.000 0.002 0.000 1.323 88 F CB -0.603 38.397 39.000 -0.000 0.000 1.028 88 F HN 0.078 nan 8.300 nan 0.000 0.492 89 K N 0.614 121.130 120.400 0.195 0.000 2.097 89 K HA -0.104 4.220 4.320 0.007 0.000 0.206 89 K C 2.029 178.687 176.600 0.096 0.000 1.049 89 K CA 1.160 57.519 56.287 0.120 0.000 0.933 89 K CB -0.232 32.321 32.500 0.088 0.000 0.717 89 K HN 0.170 nan 8.250 nan 0.000 0.442 90 A N -0.044 122.834 122.820 0.096 0.000 2.209 90 A HA 0.113 4.437 4.320 0.007 0.000 0.212 90 A C 1.397 179.030 177.584 0.082 0.000 1.158 90 A CA 1.161 53.248 52.037 0.084 0.000 0.742 90 A CB -0.407 18.647 19.000 0.089 0.000 0.790 90 A HN 0.614 nan 8.150 nan 0.000 0.472 91 G N -2.546 106.313 108.800 0.099 0.000 2.184 91 G HA2 0.164 4.129 3.960 0.007 0.000 0.206 91 G HA3 0.164 4.129 3.960 0.007 0.000 0.206 91 G C 0.417 175.371 174.900 0.089 0.000 0.995 91 G CA 0.077 45.228 45.100 0.085 0.000 0.651 91 G HN 1.541 nan 8.290 nan 0.000 0.511 92 A N 0.514 123.400 122.820 0.111 0.000 2.540 92 A HA 0.480 4.805 4.320 0.007 0.000 0.239 92 A C 1.184 178.863 177.584 0.159 0.000 1.061 92 A CA 1.015 53.105 52.037 0.088 0.000 0.758 92 A CB 0.228 19.230 19.000 0.004 0.000 0.991 92 A HN 0.281 nan 8.150 nan 0.000 0.502 93 D N 0.748 121.189 120.400 0.069 0.000 2.249 93 D HA 0.256 4.900 4.640 0.007 0.000 0.205 93 D C 0.703 177.049 176.300 0.075 0.000 0.962 93 D CA 1.678 55.697 54.000 0.032 0.000 0.860 93 D CB 0.287 41.093 40.800 0.010 0.000 0.955 93 D HN 0.711 nan 8.370 nan 0.000 0.505 94 A N 0.216 123.131 122.820 0.160 0.000 2.609 94 A HA 0.669 4.993 4.320 0.007 0.000 0.291 94 A C -1.619 176.061 177.584 0.160 0.000 1.096 94 A CA -0.587 51.607 52.037 0.262 0.000 0.684 94 A CB 1.903 21.093 19.000 0.317 0.000 1.282 94 A HN 0.075 nan 8.150 nan 0.000 0.412 95 I N 0.538 121.219 120.570 0.185 0.000 2.686 95 I HA 0.592 4.767 4.170 0.007 0.000 0.295 95 I C -1.495 174.630 176.117 0.013 0.000 1.114 95 I CA -1.064 60.192 61.300 -0.074 0.000 1.038 95 I CB 1.665 39.532 38.000 -0.223 0.000 1.238 95 I HN 0.615 nan 8.210 nan 0.000 0.420 96 I N 7.203 127.714 120.570 -0.098 0.000 2.331 96 I HA 0.400 4.574 4.170 0.007 0.000 0.292 96 I C -0.774 175.318 176.117 -0.042 0.000 0.998 96 I CA -0.609 60.670 61.300 -0.035 0.000 1.267 96 I CB 1.548 39.482 38.000 -0.110 0.000 1.386 96 I HN 0.183 nan 8.210 nan 0.000 0.476 97 V N 5.501 125.405 119.914 -0.017 0.000 2.656 97 V HA 0.333 4.458 4.120 0.007 0.000 0.307 97 V C 0.001 176.071 176.094 -0.040 0.000 1.051 97 V CA -0.868 61.420 62.300 -0.021 0.000 0.893 97 V CB 1.774 33.599 31.823 0.003 0.000 0.999 97 V HN 0.557 nan 8.190 nan 0.000 0.426 98 H N 2.337 121.391 119.070 -0.027 0.000 2.707 98 H HA 0.178 4.737 4.556 0.005 0.000 0.359 98 H C 1.078 176.338 175.328 -0.112 0.000 1.113 98 H CA 0.957 56.968 56.048 -0.062 0.000 1.422 98 H CB 1.766 31.374 29.762 -0.256 0.000 1.443 98 H HN 0.853 nan 8.280 nan 0.000 0.591 99 G N 2.654 111.543 108.800 0.150 0.000 2.744 99 G HA2 -0.147 3.818 3.960 0.007 0.000 0.211 99 G HA3 -0.147 3.818 3.960 0.007 0.000 0.211 99 G C 1.379 176.317 174.900 0.064 0.000 1.146 99 G CA -0.005 45.148 45.100 0.089 0.000 0.787 99 G HN 0.614 nan 8.290 nan 0.000 0.534 100 F N 2.000 122.017 119.950 0.112 0.000 2.269 100 F HA 0.135 4.665 4.527 0.004 0.000 0.301 100 F C -0.482 175.325 175.800 0.012 0.000 1.082 100 F CA 0.159 58.182 58.000 0.040 0.000 1.360 100 F CB -1.553 37.441 39.000 -0.009 0.000 1.041 100 F HN 0.014 nan 8.300 nan 0.000 0.512 101 P HA 0.250 nan 4.420 nan 0.000 0.242 101 P C 0.542 177.803 177.300 -0.064 0.000 1.197 101 P CA 1.134 64.115 63.100 -0.199 0.000 0.765 101 P CB -0.160 31.347 31.700 -0.323 0.000 0.936 102 G N -0.762 108.021 108.800 -0.029 0.000 2.566 102 G HA2 0.016 3.981 3.960 0.007 0.000 0.599 102 G HA3 0.016 3.981 3.960 0.007 0.000 0.599 102 G C 0.764 175.665 174.900 0.002 0.000 1.292 102 G CA -0.425 44.679 45.100 0.008 0.000 0.922 102 G HN 0.126 nan 8.290 nan 0.000 0.514 103 A N -0.622 122.206 122.820 0.013 0.000 1.929 103 A HA 0.156 4.480 4.320 0.007 0.000 0.216 103 A C 2.116 179.704 177.584 0.006 0.000 1.176 103 A CA 2.479 54.525 52.037 0.014 0.000 0.628 103 A CB -0.562 18.450 19.000 0.020 0.000 0.816 103 A HN 1.390 nan 8.150 nan 0.000 0.444 104 D N -0.186 120.216 120.400 0.003 0.000 2.144 104 D HA -0.089 4.555 4.640 0.007 0.000 0.200 104 D C 1.786 178.084 176.300 -0.004 0.000 0.978 104 D CA 1.608 55.608 54.000 0.001 0.000 0.833 104 D CB -0.888 39.913 40.800 0.002 0.000 0.961 104 D HN 0.271 nan 8.370 nan 0.000 0.470 105 S N -0.347 115.345 115.700 -0.014 0.000 2.382 105 S HA -0.072 4.402 4.470 0.007 0.000 0.228 105 S C 2.166 176.755 174.600 -0.017 0.000 1.027 105 S CA 0.857 59.042 58.200 -0.024 0.000 0.991 105 S CB -0.208 62.961 63.200 -0.052 0.000 0.823 105 S HN 0.206 nan 8.310 nan 0.000 0.469 106 V N 1.534 121.440 119.914 -0.013 0.000 2.379 106 V HA -0.076 4.049 4.120 0.007 0.000 0.245 106 V C 2.430 178.525 176.094 0.001 0.000 1.044 106 V CA 1.544 63.841 62.300 -0.006 0.000 1.036 106 V CB -0.552 31.269 31.823 -0.003 0.000 0.664 106 V HN 0.366 nan 8.190 nan 0.000 0.453 107 R N 0.346 120.848 120.500 0.003 0.000 2.096 107 R HA -0.163 4.181 4.340 0.007 0.000 0.235 107 R C 2.295 178.603 176.300 0.014 0.000 1.127 107 R CA 1.522 57.627 56.100 0.007 0.000 0.968 107 R CB -0.414 29.891 30.300 0.007 0.000 0.861 107 R HN 0.492 nan 8.270 nan 0.000 0.440 108 A N 0.330 123.158 122.820 0.013 0.000 1.908 108 A HA -0.217 4.107 4.320 0.007 0.000 0.218 108 A C 2.419 180.024 177.584 0.035 0.000 1.181 108 A CA 1.753 53.801 52.037 0.019 0.000 0.627 108 A CB -0.856 18.151 19.000 0.012 0.000 0.818 108 A HN 0.596 nan 8.150 nan 0.000 0.445 109 C N -0.951 118.370 119.300 0.034 0.000 2.466 109 C HA 0.039 4.504 4.460 0.007 0.000 0.278 109 C C 2.594 177.640 174.990 0.094 0.000 1.288 109 C CA 0.764 59.820 59.018 0.063 0.000 1.722 109 C CB -1.517 26.249 27.740 0.043 0.000 2.017 109 C HN 0.624 nan 8.230 nan 0.000 0.488 110 L N 1.464 122.717 121.223 0.049 0.000 2.079 110 L HA -0.171 4.173 4.340 0.007 0.000 0.210 110 L C 2.381 179.271 176.870 0.033 0.000 1.081 110 L CA 1.359 56.217 54.840 0.030 0.000 0.752 110 L CB -0.782 41.277 42.059 0.001 0.000 0.896 110 L HN 0.417 nan 8.230 nan 0.000 0.433 111 N N -0.133 118.588 118.700 0.036 0.000 2.069 111 N HA -0.154 4.590 4.740 0.007 0.000 0.191 111 N C 1.871 177.411 175.510 0.049 0.000 1.031 111 N CA 1.400 54.469 53.050 0.032 0.000 0.852 111 N CB -0.570 37.934 38.487 0.029 0.000 1.018 111 N HN 0.122 nan 8.380 nan 0.000 0.423 112 V N 1.450 121.421 119.914 0.095 0.000 2.427 112 V HA -0.132 3.993 4.120 0.007 0.000 0.248 112 V C 2.407 178.588 176.094 0.145 0.000 1.051 112 V CA 1.629 64.019 62.300 0.149 0.000 1.048 112 V CB -0.995 30.959 31.823 0.217 0.000 0.666 112 V HN 0.289 nan 8.190 nan 0.000 0.456 113 A N -0.234 122.678 122.820 0.154 0.000 1.902 113 A HA -0.281 4.043 4.320 0.007 0.000 0.217 113 A C 2.280 179.776 177.584 -0.147 0.000 1.181 113 A CA 2.077 54.056 52.037 -0.096 0.000 0.623 113 A CB -0.481 18.512 19.000 -0.011 0.000 0.818 113 A HN 0.620 nan 8.150 nan 0.000 0.443 114 E N -0.356 119.807 120.200 -0.061 0.000 2.072 114 E HA -0.234 4.120 4.350 0.007 0.000 0.191 114 E C 2.043 178.606 176.600 -0.061 0.000 0.985 114 E CA 1.237 57.599 56.400 -0.064 0.000 0.801 114 E CB -0.175 29.503 29.700 -0.036 0.000 0.750 114 E HN 0.749 nan 8.360 nan 0.000 0.452 115 E N -0.028 120.152 120.200 -0.034 0.000 2.058 115 E HA -0.221 4.133 4.350 0.007 0.000 0.194 115 E C 1.742 178.313 176.600 -0.048 0.000 0.997 115 E CA 1.564 57.949 56.400 -0.024 0.000 0.801 115 E CB -0.028 29.677 29.700 0.008 0.000 0.746 115 E HN 0.346 nan 8.360 nan 0.000 0.450 116 M N -0.923 118.626 119.600 -0.085 0.000 2.428 116 M HA 0.193 4.677 4.480 0.007 0.000 0.239 116 M C 0.953 177.138 176.300 -0.191 0.000 1.121 116 M CA 0.600 55.828 55.300 -0.120 0.000 1.019 116 M CB 1.168 33.704 32.600 -0.107 0.000 1.485 116 M HN 0.306 nan 8.290 nan 0.000 0.484 117 G N 2.091 110.774 108.800 -0.195 0.000 2.198 117 G HA2 -0.202 3.763 3.960 0.007 0.000 0.257 117 G HA3 -0.202 3.763 3.960 0.007 0.000 0.257 117 G C -0.053 174.688 174.900 -0.265 0.000 1.042 117 G CA -0.059 44.929 45.100 -0.186 0.000 0.791 117 G HN 0.349 nan 8.290 nan 0.000 0.502 118 R N -0.749 119.495 120.500 -0.427 0.000 3.055 118 R HA 0.808 5.152 4.340 0.007 0.000 0.231 118 R C -0.264 175.828 176.300 -0.348 0.000 1.443 118 R CA -0.802 54.977 56.100 -0.535 0.000 1.063 118 R CB 0.583 30.118 30.300 -1.274 0.000 1.514 118 R HN 0.258 nan 8.270 nan 0.000 0.510 119 E N 0.556 120.633 120.200 -0.205 0.000 2.288 119 E HA 0.406 4.760 4.350 0.007 0.000 0.268 119 E C -0.943 175.726 176.600 0.116 0.000 0.885 119 E CA -0.909 55.457 56.400 -0.056 0.000 0.767 119 E CB 2.803 32.476 29.700 -0.044 0.000 1.220 119 E HN 0.116 nan 8.360 nan 0.000 0.427 120 V N 2.961 122.896 119.914 0.034 0.000 2.435 120 V HA 0.369 4.494 4.120 0.007 0.000 0.290 120 V C -0.661 175.401 176.094 -0.053 0.000 1.030 120 V CA -0.591 61.758 62.300 0.081 0.000 0.881 120 V CB 0.612 32.454 31.823 0.033 0.000 0.983 120 V HN 0.470 nan 8.190 nan 0.000 0.445 121 F N 4.786 124.703 119.950 -0.055 0.000 2.415 121 F HA 0.519 5.055 4.527 0.014 0.000 0.348 121 F C -0.041 175.693 175.800 -0.111 0.000 1.119 121 F CA -0.635 57.314 58.000 -0.085 0.000 1.069 121 F CB 1.605 40.589 39.000 -0.028 0.000 1.124 121 F HN 0.293 nan 8.300 nan 0.000 0.472 122 L N 5.641 126.817 121.223 -0.079 0.000 2.281 122 L HA 0.429 4.773 4.340 0.007 0.000 0.285 122 L C -0.860 176.071 176.870 0.101 0.000 1.074 122 L CA -0.568 54.254 54.840 -0.030 0.000 0.817 122 L CB 0.674 42.657 42.059 -0.127 0.000 1.168 122 L HN 0.522 nan 8.230 nan 0.000 0.434 123 L N 5.055 126.329 121.223 0.085 0.000 2.325 123 L HA 0.305 4.649 4.340 0.007 0.000 0.284 123 L C 1.245 178.216 176.870 0.168 0.000 1.089 123 L CA 0.740 55.638 54.840 0.097 0.000 0.836 123 L CB 0.765 42.797 42.059 -0.045 0.000 1.184 123 L HN 0.904 nan 8.230 nan 0.000 0.444 124 T N 0.862 115.530 114.554 0.190 0.000 3.051 124 T HA 0.210 4.564 4.350 0.007 0.000 0.255 124 T C 0.567 175.369 174.700 0.171 0.000 1.085 124 T CA 0.390 62.605 62.100 0.191 0.000 1.109 124 T CB 0.070 69.043 68.868 0.176 0.000 0.921 124 T HN 0.632 nan 8.240 nan 0.000 0.488 125 E N -0.675 119.622 120.200 0.161 0.000 2.396 125 E HA 0.539 4.894 4.350 0.007 0.000 0.280 125 E C -1.887 174.803 176.600 0.149 0.000 1.065 125 E CA -0.811 55.674 56.400 0.142 0.000 0.831 125 E CB 1.698 31.450 29.700 0.086 0.000 1.272 125 E HN 0.244 nan 8.360 nan 0.000 0.443 126 M N 0.906 120.597 119.600 0.152 0.000 2.690 126 M HA 0.351 4.835 4.480 0.007 0.000 0.302 126 M C 0.205 176.570 176.300 0.107 0.000 1.234 126 M CA -0.701 54.714 55.300 0.191 0.000 0.853 126 M CB 2.173 34.995 32.600 0.369 0.000 1.748 126 M HN 0.554 nan 8.290 nan 0.000 0.469 127 S N -1.848 113.941 115.700 0.148 0.000 2.701 127 S HA 0.149 4.623 4.470 0.007 0.000 0.242 127 S C 0.237 174.869 174.600 0.052 0.000 1.025 127 S CA -0.642 57.592 58.200 0.057 0.000 1.016 127 S CB -0.371 62.864 63.200 0.057 0.000 0.977 127 S HN 0.787 nan 8.310 nan 0.000 0.546 128 H N 0.983 120.073 119.070 0.034 0.000 2.679 128 H HA 0.379 4.938 4.556 0.006 0.000 0.369 128 H C -2.234 173.103 175.328 0.016 0.000 1.178 128 H CA -1.276 54.788 56.048 0.027 0.000 1.419 128 H CB -0.401 29.383 29.762 0.037 0.000 1.458 128 H HN -0.068 nan 8.280 nan 0.000 0.605 129 P HA -0.110 nan 4.420 nan 0.000 0.216 129 P C 1.754 178.951 177.300 -0.172 0.000 1.153 129 P CA 2.276 65.325 63.100 -0.086 0.000 0.858 129 P CB -0.418 31.277 31.700 -0.009 0.000 0.789 130 G N -0.235 108.481 108.800 -0.140 0.000 2.535 130 G HA2 -0.192 3.772 3.960 0.007 0.000 0.218 130 G HA3 -0.192 3.772 3.960 0.007 0.000 0.218 130 G C 1.539 176.281 174.900 -0.263 0.000 1.122 130 G CA 0.690 45.721 45.100 -0.114 0.000 0.769 130 G HN 0.350 nan 8.290 nan 0.000 0.549 131 A N 0.553 123.017 122.820 -0.593 0.000 2.070 131 A HA -0.007 4.318 4.320 0.007 0.000 0.220 131 A C 2.130 179.591 177.584 -0.204 0.000 1.159 131 A CA 1.762 53.558 52.037 -0.402 0.000 0.656 131 A CB -0.230 18.499 19.000 -0.452 0.000 0.800 131 A HN 0.364 nan 8.150 nan 0.000 0.453 132 E N 0.315 120.392 120.200 -0.205 0.000 2.153 132 E HA -0.190 4.164 4.350 0.007 0.000 0.194 132 E C 1.830 178.295 176.600 -0.225 0.000 0.988 132 E CA 1.324 57.623 56.400 -0.168 0.000 0.811 132 E CB -0.307 29.305 29.700 -0.147 0.000 0.746 132 E HN 0.721 nan 8.360 nan 0.000 0.466 133 M N -1.282 118.126 119.600 -0.319 0.000 2.086 133 M HA -0.128 4.357 4.480 0.007 0.000 0.261 133 M C 1.397 177.181 176.300 -0.860 0.000 1.067 133 M CA 1.801 56.708 55.300 -0.655 0.000 1.116 133 M CB -0.142 31.974 32.600 -0.807 0.000 1.348 133 M HN 0.089 nan 8.290 nan 0.000 0.407 134 F N -2.326 117.575 119.950 -0.081 0.000 2.671 134 F HA 0.242 4.772 4.527 0.004 0.000 0.303 134 F C 1.803 177.563 175.800 -0.066 0.000 0.935 134 F CA -0.352 57.599 58.000 -0.082 0.000 1.136 134 F CB 0.064 38.987 39.000 -0.128 0.000 0.929 134 F HN -0.140 nan 8.300 nan 0.000 0.659 135 I N 0.756 121.386 120.570 0.101 0.000 2.202 135 I HA -0.272 3.903 4.170 0.007 0.000 0.242 135 I C 2.614 178.767 176.117 0.060 0.000 1.091 135 I CA 1.559 62.909 61.300 0.083 0.000 1.368 135 I CB -0.361 37.691 38.000 0.087 0.000 1.058 135 I HN 0.253 nan 8.210 nan 0.000 0.410 136 Q N 1.134 120.939 119.800 0.007 0.000 2.077 136 Q HA -0.216 4.128 4.340 0.007 0.000 0.206 136 Q C 2.146 178.153 176.000 0.011 0.000 0.989 136 Q CA 2.160 57.960 55.803 -0.005 0.000 0.853 136 Q CB -0.374 28.338 28.738 -0.044 0.000 0.907 136 Q HN 0.549 nan 8.270 nan 0.000 0.418 137 G N -0.494 108.313 108.800 0.012 0.000 2.509 137 G HA2 -0.065 3.900 3.960 0.007 0.000 0.218 137 G HA3 -0.065 3.900 3.960 0.007 0.000 0.218 137 G C 1.186 176.115 174.900 0.047 0.000 1.124 137 G CA 0.632 45.745 45.100 0.022 0.000 0.776 137 G HN 0.476 nan 8.290 nan 0.000 0.547 138 A N 0.229 123.092 122.820 0.071 0.000 2.220 138 A HA 0.676 5.000 4.320 0.007 0.000 0.211 138 A C 2.507 180.145 177.584 0.090 0.000 1.176 138 A CA 1.222 53.313 52.037 0.090 0.000 0.834 138 A CB -0.154 18.921 19.000 0.125 0.000 0.868 138 A HN 0.464 nan 8.150 nan 0.000 0.488 139 A N 0.917 123.783 122.820 0.077 0.000 1.865 139 A HA -0.216 4.108 4.320 0.007 0.000 0.217 139 A C 1.723 179.343 177.584 0.060 0.000 1.191 139 A CA 2.051 54.135 52.037 0.078 0.000 0.623 139 A CB -0.563 18.471 19.000 0.056 0.000 0.826 139 A HN 0.402 nan 8.150 nan 0.000 0.444 140 D N -0.883 119.538 120.400 0.036 0.000 2.117 140 D HA -0.143 4.502 4.640 0.007 0.000 0.197 140 D C 1.915 178.236 176.300 0.034 0.000 0.987 140 D CA 1.516 55.528 54.000 0.020 0.000 0.829 140 D CB -0.362 40.441 40.800 0.005 0.000 0.961 140 D HN 0.728 nan 8.370 nan 0.000 0.460 141 E N 0.067 120.295 120.200 0.047 0.000 2.106 141 E HA -0.114 4.241 4.350 0.007 0.000 0.192 141 E C 2.216 178.860 176.600 0.074 0.000 0.984 141 E CA 0.469 56.901 56.400 0.054 0.000 0.806 141 E CB -0.031 29.701 29.700 0.055 0.000 0.750 141 E HN 0.237 nan 8.360 nan 0.000 0.458 142 I N 0.816 121.443 120.570 0.095 0.000 2.226 142 I HA -0.260 3.914 4.170 0.007 0.000 0.245 142 I C 2.542 178.741 176.117 0.137 0.000 1.100 142 I CA 1.000 62.373 61.300 0.122 0.000 1.374 142 I CB -0.315 37.779 38.000 0.155 0.000 1.057 142 I HN 0.182 nan 8.210 nan 0.000 0.413 143 A N 0.864 123.754 122.820 0.117 0.000 1.902 143 A HA -0.207 4.118 4.320 0.007 0.000 0.217 143 A C 2.384 180.024 177.584 0.093 0.000 1.181 143 A CA 1.489 53.593 52.037 0.111 0.000 0.623 143 A CB -0.560 18.437 19.000 -0.004 0.000 0.818 143 A HN 0.316 nan 8.150 nan 0.000 0.443 144 R N -1.258 119.276 120.500 0.057 0.000 2.096 144 R HA -0.090 4.254 4.340 0.007 0.000 0.235 144 R C 2.340 178.683 176.300 0.072 0.000 1.127 144 R CA 1.537 57.665 56.100 0.048 0.000 0.968 144 R CB -0.426 29.892 30.300 0.031 0.000 0.861 144 R HN 0.711 nan 8.270 nan 0.000 0.440 145 M N 0.306 119.955 119.600 0.082 0.000 2.108 145 M HA -0.117 4.367 4.480 0.007 0.000 0.261 145 M C 2.050 178.407 176.300 0.095 0.000 1.066 145 M CA 2.178 57.525 55.300 0.078 0.000 1.107 145 M CB -0.370 32.275 32.600 0.075 0.000 1.356 145 M HN 0.242 nan 8.290 nan 0.000 0.406 146 G N -0.179 108.712 108.800 0.150 0.000 2.446 146 G HA2 -0.196 3.768 3.960 0.007 0.000 0.217 146 G HA3 -0.196 3.768 3.960 0.007 0.000 0.217 146 G C 1.326 176.343 174.900 0.196 0.000 1.168 146 G CA 1.158 46.369 45.100 0.185 0.000 0.771 146 G HN 0.409 nan 8.290 nan 0.000 0.551 147 V N 1.496 121.540 119.914 0.216 0.000 2.332 147 V HA -0.166 3.959 4.120 0.007 0.000 0.248 147 V C 2.490 178.637 176.094 0.090 0.000 1.055 147 V CA 2.199 64.592 62.300 0.154 0.000 1.038 147 V CB -0.440 31.430 31.823 0.080 0.000 0.651 147 V HN 0.282 nan 8.190 nan 0.000 0.450 148 D N -0.154 120.288 120.400 0.070 0.000 2.264 148 D HA -0.058 4.586 4.640 0.007 0.000 0.208 148 D C 1.750 178.074 176.300 0.039 0.000 0.966 148 D CA 1.009 55.036 54.000 0.046 0.000 0.864 148 D CB -0.029 40.795 40.800 0.040 0.000 0.933 148 D HN 0.376 nan 8.370 nan 0.000 0.499 149 L N -0.959 120.291 121.223 0.044 0.000 2.607 149 L HA 0.237 4.581 4.340 0.007 0.000 0.228 149 L C 1.312 178.192 176.870 0.017 0.000 1.123 149 L CA 0.176 55.031 54.840 0.026 0.000 0.890 149 L CB 0.253 42.324 42.059 0.020 0.000 1.103 149 L HN 0.062 nan 8.230 nan 0.000 0.468 150 G N 0.451 109.270 108.800 0.030 0.000 2.136 150 G HA2 -0.249 3.715 3.960 0.007 0.000 0.242 150 G HA3 -0.249 3.715 3.960 0.007 0.000 0.242 150 G C 0.277 175.175 174.900 -0.004 0.000 0.989 150 G CA 0.045 45.157 45.100 0.020 0.000 0.682 150 G HN 0.093 nan 8.290 nan 0.000 0.522 151 V N 0.734 120.639 119.914 -0.016 0.000 2.599 151 V HA 0.220 4.344 4.120 0.007 0.000 0.300 151 V C 1.311 177.342 176.094 -0.104 0.000 1.034 151 V CA 0.772 62.984 62.300 -0.146 0.000 1.115 151 V CB 1.362 33.006 31.823 -0.298 0.000 0.934 151 V HN 0.268 nan 8.190 nan 0.000 0.485 152 K N 2.745 123.037 120.400 -0.181 0.000 2.402 152 K HA 0.298 4.622 4.320 0.007 0.000 0.204 152 K C -0.067 176.471 176.600 -0.103 0.000 1.056 152 K CA 0.070 56.329 56.287 -0.047 0.000 1.069 152 K CB 0.413 32.881 32.500 -0.054 0.000 0.888 152 K HN 0.625 nan 8.250 nan 0.000 0.546 153 N N 0.410 118.834 118.700 -0.459 0.000 2.310 153 N HA 0.293 5.037 4.740 0.007 0.000 0.292 153 N C -1.320 173.803 175.510 -0.646 0.000 1.049 153 N CA -0.391 52.308 53.050 -0.586 0.000 0.849 153 N CB 1.694 39.346 38.487 -1.392 0.000 1.532 153 N HN -0.144 nan 8.380 nan 0.000 0.479 154 Y N -0.300 119.988 120.300 -0.021 0.000 2.524 154 Y HA 0.461 5.017 4.550 0.010 0.000 0.347 154 Y C -0.162 175.888 175.900 0.250 0.000 1.005 154 Y CA -0.899 57.272 58.100 0.118 0.000 1.025 154 Y CB 1.912 40.405 38.460 0.054 0.000 1.275 154 Y HN 0.102 nan 8.280 nan 0.000 0.460 155 V N 2.082 122.209 119.914 0.355 0.000 2.448 155 V HA 0.896 5.020 4.120 0.007 0.000 0.295 155 V C 0.063 176.258 176.094 0.167 0.000 1.025 155 V CA -0.551 61.886 62.300 0.228 0.000 0.859 155 V CB 1.315 33.226 31.823 0.145 0.000 0.988 155 V HN 0.930 nan 8.190 nan 0.000 0.431 156 G N 4.720 113.590 108.800 0.115 0.000 2.605 156 G HA2 0.808 4.772 3.960 0.007 0.000 0.296 156 G HA3 0.808 4.772 3.960 0.007 0.000 0.296 156 G C -3.316 171.618 174.900 0.056 0.000 1.304 156 G CA -1.712 43.437 45.100 0.080 0.000 0.941 156 G HN 0.510 nan 8.290 nan 0.000 0.475 157 P HA 0.223 nan 4.420 nan 0.000 0.276 157 P C 0.639 177.953 177.300 0.023 0.000 1.244 157 P CA -0.365 62.758 63.100 0.039 0.000 0.801 157 P CB 1.641 33.363 31.700 0.038 0.000 1.006 158 S N -1.790 113.925 115.700 0.025 0.000 2.526 158 S HA -0.035 4.439 4.470 0.007 0.000 0.220 158 S C 1.490 176.102 174.600 0.019 0.000 1.017 158 S CA 0.590 58.805 58.200 0.024 0.000 0.930 158 S CB -1.446 61.773 63.200 0.032 0.000 0.856 158 S HN 0.475 nan 8.310 nan 0.000 0.497 159 T N 0.229 114.792 114.554 0.016 0.000 2.849 159 T HA 0.025 4.380 4.350 0.007 0.000 0.270 159 T C 0.757 175.458 174.700 0.002 0.000 1.066 159 T CA 0.910 63.017 62.100 0.011 0.000 1.130 159 T CB -0.384 68.491 68.868 0.012 0.000 0.864 159 T HN 0.248 nan 8.240 nan 0.000 0.481 160 R N 1.565 122.061 120.500 -0.006 0.000 2.335 160 R HA 0.449 4.793 4.340 0.007 0.000 0.302 160 R C -2.136 174.143 176.300 -0.036 0.000 1.147 160 R CA -2.702 53.386 56.100 -0.020 0.000 1.111 160 R CB 1.249 31.531 30.300 -0.030 0.000 1.122 160 R HN 0.124 nan 8.270 nan 0.000 0.557 161 P HA -0.293 nan 4.420 nan 0.000 0.217 161 P C 0.948 178.158 177.300 -0.150 0.000 1.158 161 P CA 1.359 64.448 63.100 -0.018 0.000 0.887 161 P CB 0.360 32.092 31.700 0.052 0.000 0.792 162 E N -0.600 119.528 120.200 -0.119 0.000 2.333 162 E HA -0.189 4.166 4.350 0.007 0.000 0.198 162 E C 1.687 178.172 176.600 -0.192 0.000 1.007 162 E CA 1.026 57.327 56.400 -0.165 0.000 0.845 162 E CB -0.570 29.076 29.700 -0.089 0.000 0.766 162 E HN 0.178 nan 8.360 nan 0.000 0.507 163 R N 0.112 120.519 120.500 -0.154 0.000 2.119 163 R HA 0.086 4.430 4.340 0.007 0.000 0.222 163 R C 2.273 178.462 176.300 -0.186 0.000 1.088 163 R CA 0.307 56.327 56.100 -0.133 0.000 0.984 163 R CB -0.700 29.555 30.300 -0.076 0.000 0.884 163 R HN 0.215 nan 8.270 nan 0.000 0.447 164 L N 0.644 121.718 121.223 -0.249 0.000 2.093 164 L HA -0.034 4.310 4.340 0.007 0.000 0.208 164 L C 2.375 178.920 176.870 -0.542 0.000 1.085 164 L CA 1.567 56.230 54.840 -0.295 0.000 0.755 164 L CB -0.880 41.061 42.059 -0.197 0.000 0.904 164 L HN 0.078 nan 8.230 nan 0.000 0.435 165 S N -1.035 114.120 115.700 -0.909 0.000 2.368 165 S HA -0.231 4.244 4.470 0.007 0.000 0.225 165 S C 2.257 176.645 174.600 -0.354 0.000 1.030 165 S CA 1.274 58.940 58.200 -0.891 0.000 0.999 165 S CB -0.166 62.566 63.200 -0.779 0.000 0.844 165 S HN 0.364 nan 8.310 nan 0.000 0.459 166 R N 0.977 121.317 120.500 -0.267 0.000 2.073 166 R HA 0.050 4.394 4.340 0.007 0.000 0.234 166 R C 2.133 178.351 176.300 -0.136 0.000 1.134 166 R CA 1.580 57.587 56.100 -0.156 0.000 0.952 166 R CB -1.306 28.922 30.300 -0.120 0.000 0.850 166 R HN 0.458 nan 8.270 nan 0.000 0.433 167 L N 0.657 121.790 121.223 -0.149 0.000 2.017 167 L HA -0.068 4.276 4.340 0.007 0.000 0.208 167 L C 2.274 179.051 176.870 -0.154 0.000 1.073 167 L CA 1.993 56.750 54.840 -0.138 0.000 0.745 167 L CB -0.813 41.176 42.059 -0.118 0.000 0.894 167 L HN 0.149 nan 8.230 nan 0.000 0.432 168 R N 0.292 120.713 120.500 -0.132 0.000 2.105 168 R HA -0.225 4.120 4.340 0.007 0.000 0.239 168 R C 2.278 178.539 176.300 -0.064 0.000 1.135 168 R CA 1.986 58.042 56.100 -0.072 0.000 0.967 168 R CB -0.632 29.690 30.300 0.037 0.000 0.861 168 R HN 0.662 nan 8.270 nan 0.000 0.442 169 E N -0.381 119.777 120.200 -0.070 0.000 2.110 169 E HA -0.164 4.190 4.350 0.007 0.000 0.193 169 E C 1.845 178.408 176.600 -0.061 0.000 0.988 169 E CA 1.675 58.046 56.400 -0.050 0.000 0.804 169 E CB -0.157 29.514 29.700 -0.049 0.000 0.745 169 E HN 0.478 nan 8.360 nan 0.000 0.458 170 I N 1.303 121.820 120.570 -0.088 0.000 2.233 170 I HA -0.199 3.976 4.170 0.007 0.000 0.243 170 I C 2.501 178.547 176.117 -0.119 0.000 1.093 170 I CA 1.057 62.303 61.300 -0.090 0.000 1.380 170 I CB -0.268 37.675 38.000 -0.096 0.000 1.067 170 I HN 0.324 nan 8.210 nan 0.000 0.413 171 I N -1.291 119.159 120.570 -0.199 0.000 3.419 171 I HA 0.361 4.535 4.170 0.007 0.000 0.286 171 I C 1.033 177.079 176.117 -0.118 0.000 1.268 171 I CA 0.333 61.473 61.300 -0.267 0.000 1.414 171 I CB -0.677 36.938 38.000 -0.641 0.000 1.074 171 I HN 0.238 nan 8.210 nan 0.000 0.457 172 G N 1.665 110.421 108.800 -0.073 0.000 2.756 172 G HA2 -0.202 3.762 3.960 0.007 0.000 0.678 172 G HA3 -0.202 3.762 3.960 0.007 0.000 0.678 172 G C -0.013 174.884 174.900 -0.006 0.000 1.349 172 G CA -0.062 45.024 45.100 -0.023 0.000 0.847 172 G HN 0.259 nan 8.290 nan 0.000 0.548 173 Q N -0.435 119.374 119.800 0.015 0.000 2.432 173 Q HA 0.053 4.398 4.340 0.007 0.000 0.205 173 Q C 1.557 177.582 176.000 0.041 0.000 0.945 173 Q CA 1.545 57.365 55.803 0.028 0.000 0.924 173 Q CB 0.192 28.946 28.738 0.027 0.000 1.016 173 Q HN 0.638 nan 8.270 nan 0.000 0.503 174 D N -0.316 120.112 120.400 0.047 0.000 2.380 174 D HA 0.059 4.703 4.640 0.007 0.000 0.212 174 D C 0.339 176.700 176.300 0.103 0.000 1.021 174 D CA 0.179 54.218 54.000 0.066 0.000 0.884 174 D CB 0.336 41.166 40.800 0.051 0.000 1.001 174 D HN -0.086 nan 8.370 nan 0.000 0.506 175 S N 0.476 116.241 115.700 0.108 0.000 2.576 175 S HA 0.065 4.539 4.470 0.007 0.000 0.272 175 S C -0.115 174.623 174.600 0.230 0.000 1.352 175 S CA -0.326 57.982 58.200 0.180 0.000 1.021 175 S CB 0.459 63.800 63.200 0.235 0.000 0.887 175 S HN 0.066 nan 8.310 nan 0.000 0.542 176 F N 2.464 122.469 119.950 0.091 0.000 2.411 176 F HA 0.563 5.091 4.527 0.002 0.000 0.350 176 F C -0.495 175.405 175.800 0.166 0.000 1.114 176 F CA -0.922 57.129 58.000 0.084 0.000 1.135 176 F CB 0.677 39.683 39.000 0.010 0.000 1.120 176 F HN 0.301 nan 8.300 nan 0.000 0.495 177 L N 8.657 129.705 121.223 -0.291 0.000 2.381 177 L HA 0.617 4.961 4.340 0.007 0.000 0.274 177 L C -1.106 175.607 176.870 -0.261 0.000 0.988 177 L CA -0.720 54.052 54.840 -0.112 0.000 0.824 177 L CB 1.407 43.442 42.059 -0.041 0.000 1.263 177 L HN 0.554 nan 8.230 nan 0.000 0.410 178 I N 1.286 121.831 120.570 -0.042 0.000 2.603 178 I HA 0.902 5.076 4.170 0.007 0.000 0.300 178 I C -0.637 175.489 176.117 0.016 0.000 1.017 178 I CA -0.448 60.825 61.300 -0.044 0.000 1.098 178 I CB 2.140 40.154 38.000 0.024 0.000 1.279 178 I HN 0.647 nan 8.210 nan 0.000 0.437 179 S N 4.591 120.292 115.700 0.001 0.000 2.537 179 S HA 0.694 5.169 4.470 0.007 0.000 0.270 179 S C -2.847 171.761 174.600 0.014 0.000 1.142 179 S CA -0.984 57.227 58.200 0.019 0.000 0.870 179 S CB 2.142 65.358 63.200 0.026 0.000 1.112 179 S HN 0.563 nan 8.310 nan 0.000 0.466 193 L N 1.583 122.795 121.223 -0.017 0.000 2.622 193 L HA 0.185 4.530 4.340 0.007 0.000 0.233 193 L C 2.263 179.056 176.870 -0.129 0.000 1.156 193 L CA 0.709 55.519 54.840 -0.050 0.000 0.866 193 L CB -0.309 41.727 42.059 -0.039 0.000 0.980 193 L HN 0.149 nan 8.230 nan 0.000 0.448 194 R N -0.952 119.394 120.500 -0.256 0.000 2.193 194 R HA -0.004 4.341 4.340 0.007 0.000 0.213 194 R C 1.352 177.256 176.300 -0.661 0.000 1.055 194 R CA 1.105 56.892 56.100 -0.522 0.000 0.995 194 R CB 0.116 29.951 30.300 -0.775 0.000 0.893 194 R HN 0.325 nan 8.270 nan 0.000 0.459 195 F N -0.517 119.416 119.950 -0.030 0.000 2.577 195 F HA 0.341 4.872 4.527 0.007 0.000 0.276 195 F C 1.047 176.814 175.800 -0.056 0.000 1.032 195 F CA -0.586 57.391 58.000 -0.038 0.000 1.297 195 F CB 0.053 39.032 39.000 -0.035 0.000 1.061 195 F HN -0.159 nan 8.300 nan 0.000 0.680 196 A N 0.548 123.435 122.820 0.113 0.000 2.302 196 A HA 0.242 4.566 4.320 0.007 0.000 0.285 196 A C 0.542 178.078 177.584 -0.080 0.000 1.105 196 A CA -0.314 51.718 52.037 -0.007 0.000 0.816 196 A CB 0.182 19.179 19.000 -0.005 0.000 1.067 196 A HN 0.269 nan 8.150 nan 0.000 0.489 197 D N 0.180 120.452 120.400 -0.213 0.000 2.271 197 D HA 0.271 4.915 4.640 0.007 0.000 0.206 197 D C 0.581 176.800 176.300 -0.135 0.000 0.967 197 D CA 1.621 55.494 54.000 -0.212 0.000 0.867 197 D CB 0.370 40.901 40.800 -0.448 0.000 0.960 197 D HN 0.670 nan 8.370 nan 0.000 0.509 198 A N 0.647 123.361 122.820 -0.176 0.000 2.594 198 A HA 0.594 4.919 4.320 0.007 0.000 0.295 198 A C -0.828 176.736 177.584 -0.033 0.000 1.071 198 A CA -0.816 51.198 52.037 -0.039 0.000 0.685 198 A CB 1.275 20.311 19.000 0.060 0.000 1.285 198 A HN 0.107 nan 8.150 nan 0.000 0.405 199 I N -0.847 119.723 120.570 -0.000 0.000 2.525 199 I HA 0.759 4.933 4.170 0.007 0.000 0.301 199 I C -0.871 175.252 176.117 0.009 0.000 0.992 199 I CA -0.878 60.423 61.300 0.002 0.000 1.162 199 I CB 1.511 39.514 38.000 0.005 0.000 1.332 199 I HN 0.470 nan 8.210 nan 0.000 0.458 200 I N 5.498 126.072 120.570 0.006 0.000 2.336 200 I HA 0.458 4.632 4.170 0.007 0.000 0.292 200 I C -0.620 175.505 176.117 0.013 0.000 0.991 200 I CA -0.833 60.471 61.300 0.006 0.000 1.227 200 I CB 1.748 39.745 38.000 -0.005 0.000 1.366 200 I HN 0.346 nan 8.210 nan 0.000 0.466 201 V N 5.387 125.314 119.914 0.020 0.000 2.588 201 V HA 0.616 4.740 4.120 0.007 0.000 0.304 201 V C 0.495 176.616 176.094 0.045 0.000 1.042 201 V CA -0.265 62.044 62.300 0.015 0.000 0.877 201 V CB 1.457 33.280 31.823 0.000 0.000 0.996 201 V HN 0.976 nan 8.190 nan 0.000 0.425 202 G N 2.846 111.665 108.800 0.030 0.000 2.487 202 G HA2 0.102 4.066 3.960 0.007 0.000 0.212 202 G HA3 0.102 4.066 3.960 0.007 0.000 0.212 202 G C 1.060 175.733 174.900 -0.378 0.000 1.988 202 G CA 0.206 45.375 45.100 0.115 0.000 0.724 202 G HN 0.560 nan 8.290 nan 0.000 0.755 203 R N 0.409 120.532 120.500 -0.628 0.000 2.103 203 R HA -0.071 4.274 4.340 0.007 0.000 0.242 203 R C 2.641 178.626 176.300 -0.526 0.000 1.142 203 R CA 1.928 57.459 56.100 -0.948 0.000 0.960 203 R CB -0.403 29.637 30.300 -0.434 0.000 0.858 203 R HN 0.328 nan 8.270 nan 0.000 0.439 204 S N -0.238 115.295 115.700 -0.278 0.000 2.440 204 S HA -0.106 4.368 4.470 0.007 0.000 0.238 204 S C 1.597 176.113 174.600 -0.140 0.000 1.010 204 S CA 1.162 59.264 58.200 -0.164 0.000 0.972 204 S CB -0.090 63.050 63.200 -0.100 0.000 0.774 204 S HN 0.323 nan 8.310 nan 0.000 0.501 205 I N -0.429 120.046 120.570 -0.159 0.000 3.196 205 I HA 0.007 4.181 4.170 0.007 0.000 0.248 205 I C 2.094 178.196 176.117 -0.025 0.000 1.105 205 I CA 0.407 61.672 61.300 -0.059 0.000 1.482 205 I CB -0.396 37.612 38.000 0.013 0.000 1.400 205 I HN 0.341 nan 8.210 nan 0.000 0.464 206 Y N 1.197 121.505 120.300 0.014 0.000 2.497 206 Y HA 0.169 4.723 4.550 0.006 0.000 0.292 206 Y C 0.991 176.902 175.900 0.018 0.000 1.137 206 Y CA 0.553 58.663 58.100 0.018 0.000 1.285 206 Y CB -0.762 37.712 38.460 0.023 0.000 0.991 206 Y HN -0.014 nan 8.280 nan 0.000 0.556 207 L N 2.112 123.227 121.223 -0.180 0.000 2.603 207 L HA 0.731 5.075 4.340 0.007 0.000 0.242 207 L C -0.406 176.425 176.870 -0.065 0.000 1.169 207 L CA -0.493 54.306 54.840 -0.069 0.000 1.029 207 L CB 0.149 42.125 42.059 -0.138 0.000 1.361 207 L HN 0.323 nan 8.230 nan 0.000 0.439 208 A N -0.146 122.665 122.820 -0.014 0.000 2.517 208 A HA 0.361 4.685 4.320 0.007 0.000 0.297 208 A C 0.302 177.892 177.584 0.010 0.000 1.050 208 A CA -0.594 51.435 52.037 -0.014 0.000 0.694 208 A CB 1.236 20.220 19.000 -0.026 0.000 1.277 208 A HN 0.410 nan 8.150 nan 0.000 0.400 209 D N 0.872 121.276 120.400 0.007 0.000 2.191 209 D HA -0.155 4.489 4.640 0.007 0.000 0.195 209 D C 0.218 176.529 176.300 0.019 0.000 1.003 209 D CA 1.932 55.941 54.000 0.014 0.000 0.867 209 D CB 0.249 41.055 40.800 0.009 0.000 0.926 209 D HN 0.487 nan 8.370 nan 0.000 0.450 210 N N -0.432 118.277 118.700 0.016 0.000 2.716 210 N HA 0.100 4.844 4.740 0.007 0.000 0.253 210 N C -2.064 173.461 175.510 0.025 0.000 1.170 210 N CA -1.733 51.331 53.050 0.024 0.000 0.807 210 N CB 1.743 40.242 38.487 0.020 0.000 1.183 210 N HN -0.183 nan 8.380 nan 0.000 0.524 211 P HA -0.138 nan 4.420 nan 0.000 0.216 211 P C 1.011 178.348 177.300 0.061 0.000 1.150 211 P CA 0.957 64.084 63.100 0.045 0.000 0.837 211 P CB 0.389 32.129 31.700 0.067 0.000 0.786 212 A N 0.647 123.525 122.820 0.096 0.000 1.933 212 A HA -0.049 4.276 4.320 0.007 0.000 0.218 212 A C 2.530 180.144 177.584 0.050 0.000 1.175 212 A CA 2.126 54.271 52.037 0.180 0.000 0.628 212 A CB -1.498 17.634 19.000 0.220 0.000 0.814 212 A HN 0.240 nan 8.150 nan 0.000 0.444 213 A N -0.135 122.696 122.820 0.018 0.000 1.902 213 A HA 0.165 4.489 4.320 0.007 0.000 0.217 213 A C 2.497 180.038 177.584 -0.070 0.000 1.181 213 A CA 2.071 54.090 52.037 -0.030 0.000 0.623 213 A CB -0.968 18.025 19.000 -0.012 0.000 0.818 213 A HN 1.007 nan 8.150 nan 0.000 0.443 214 A N -0.115 122.675 122.820 -0.050 0.000 1.873 214 A HA 0.181 4.506 4.320 0.007 0.000 0.215 214 A C 2.538 180.064 177.584 -0.097 0.000 1.186 214 A CA 2.149 54.148 52.037 -0.062 0.000 0.616 214 A CB -1.111 17.863 19.000 -0.043 0.000 0.823 214 A HN 1.025 nan 8.150 nan 0.000 0.442 215 A N -0.079 122.680 122.820 -0.101 0.000 1.858 215 A HA 0.146 4.470 4.320 0.007 0.000 0.216 215 A C 2.554 179.913 177.584 -0.375 0.000 1.190 215 A CA 2.325 54.272 52.037 -0.150 0.000 0.617 215 A CB -1.220 17.778 19.000 -0.003 0.000 0.827 215 A HN 1.141 nan 8.150 nan 0.000 0.443 216 A N -0.540 121.889 122.820 -0.653 0.000 1.908 216 A HA 0.049 4.374 4.320 0.007 0.000 0.218 216 A C 2.417 179.806 177.584 -0.325 0.000 1.181 216 A CA 2.155 53.750 52.037 -0.736 0.000 0.627 216 A CB -1.447 17.178 19.000 -0.625 0.000 0.818 216 A HN 0.780 nan 8.150 nan 0.000 0.445 217 G N -0.055 108.618 108.800 -0.213 0.000 2.421 217 G HA2 -0.186 3.778 3.960 0.007 0.000 0.216 217 G HA3 -0.186 3.778 3.960 0.007 0.000 0.216 217 G C 1.532 176.369 174.900 -0.106 0.000 1.171 217 G CA 1.087 46.111 45.100 -0.126 0.000 0.775 217 G HN 0.484 nan 8.290 nan 0.000 0.543 218 I N 0.583 121.088 120.570 -0.108 0.000 2.208 218 I HA -0.169 4.005 4.170 0.007 0.000 0.245 218 I C 2.641 178.715 176.117 -0.070 0.000 1.097 218 I CA 0.905 62.160 61.300 -0.075 0.000 1.363 218 I CB -0.183 37.780 38.000 -0.062 0.000 1.051 218 I HN 0.146 nan 8.210 nan 0.000 0.413 219 I N 0.379 120.890 120.570 -0.099 0.000 2.361 219 I HA -0.232 3.942 4.170 0.007 0.000 0.251 219 I C 2.398 178.481 176.117 -0.056 0.000 1.133 219 I CA 1.019 62.276 61.300 -0.071 0.000 1.413 219 I CB -0.327 37.620 38.000 -0.089 0.000 1.073 219 I HN 0.243 nan 8.210 nan 0.000 0.424 220 E N 0.456 120.613 120.200 -0.073 0.000 2.150 220 E HA -0.123 4.231 4.350 0.007 0.000 0.193 220 E C 2.343 178.921 176.600 -0.037 0.000 0.985 220 E CA 0.981 57.350 56.400 -0.051 0.000 0.814 220 E CB -0.240 29.426 29.700 -0.056 0.000 0.752 220 E HN 0.363 nan 8.360 nan 0.000 0.466 221 S N 0.984 116.661 115.700 -0.039 0.000 2.383 221 S HA -0.014 4.461 4.470 0.007 0.000 0.227 221 S C 1.939 176.525 174.600 -0.025 0.000 1.026 221 S CA 0.497 58.678 58.200 -0.030 0.000 0.981 221 S CB -0.156 63.026 63.200 -0.031 0.000 0.818 221 S HN 0.245 nan 8.310 nan 0.000 0.472 222 I N 0.769 121.325 120.570 -0.024 0.000 3.241 222 I HA -0.031 4.144 4.170 0.007 0.000 0.280 222 I C 0.519 176.628 176.117 -0.013 0.000 1.320 222 I CA 0.480 61.770 61.300 -0.017 0.000 1.413 222 I CB -0.370 37.624 38.000 -0.009 0.000 1.060 222 I HN 0.141 nan 8.210 nan 0.000 0.500 223 K N 0.000 120.391 120.400 -0.015 0.000 2.780 223 K HA 0.000 4.324 4.320 0.007 0.000 0.191 223 K CA 0.000 56.280 56.287 -0.011 0.000 0.838 223 K CB 0.000 32.495 32.500 -0.008 0.000 1.064 223 K HN 0.000 nan 8.250 nan 0.000 0.543