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 3bqb_1_Z DATA FIRST_RESID 1 DATA SEQUENCE MKLFRVVKRG YYISYAILDN STIIRLDEDP IKALMRYSEN KEVLGDRVTG DATA SEQUENCE IDYQSLLKSF QINDIRITKP IDPPEVWGSG ISYEXXXXXX XXXNVAKILG DATA SEQUENCE KTIYEKVYDA VRPEIFFKAT PNRCVGHGEA IAVRSDSEWT LPEPELAVVL DATA SEQUENCE DSNGKILGYT IMDDVSARDL EAENPLYLPQ SKIYAGCCAF GPVIVTSDEI DATA SEQUENCE KNPYSLDITL KIVREGRVFF EGSVNTNKMR RKIEEQIQYL IRDNPIPDGT DATA SEQUENCE ILTTGTAIVP GRDKGLKDED IVEITISNIG TLITPVKKRR K VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.187 176.300 -0.188 0.000 1.140 1 M CA 0.000 55.153 55.300 -0.245 0.000 0.988 1 M CB 0.000 32.255 32.600 -0.575 0.000 1.302 2 K N 3.996 124.330 120.400 -0.109 0.000 2.307 2 K HA 0.654 4.973 4.320 -0.002 0.000 0.263 2 K C -1.485 175.105 176.600 -0.018 0.000 0.973 2 K CA -0.867 55.387 56.287 -0.054 0.000 0.846 2 K CB 2.405 34.881 32.500 -0.039 0.000 1.100 2 K HN 0.545 nan 8.250 nan 0.000 0.438 3 L N 5.270 126.502 121.223 0.015 0.000 2.313 3 L HA 0.553 4.891 4.340 -0.002 0.000 0.283 3 L C -1.162 175.799 176.870 0.151 0.000 1.013 3 L CA -0.393 54.457 54.840 0.016 0.000 0.816 3 L CB 0.497 42.529 42.059 -0.044 0.000 1.236 3 L HN 0.598 nan 8.230 nan 0.000 0.419 4 F N 3.071 123.036 119.950 0.025 0.000 2.640 4 F HA 0.823 5.349 4.527 -0.002 0.000 0.324 4 F C -0.882 174.981 175.800 0.105 0.000 1.077 4 F CA -1.090 56.957 58.000 0.079 0.000 0.965 4 F CB 1.461 40.546 39.000 0.142 0.000 1.351 4 F HN 0.493 nan 8.300 nan 0.000 0.487 5 R N 1.481 122.123 120.500 0.237 0.000 2.725 5 R HA 0.787 5.126 4.340 -0.002 0.000 0.277 5 R C -1.716 174.758 176.300 0.290 0.000 0.987 5 R CA -0.900 55.261 56.100 0.102 0.000 0.901 5 R CB 2.486 32.760 30.300 -0.044 0.000 1.207 5 R HN 0.970 nan 8.270 nan 0.000 0.463 6 V N 0.084 120.167 119.914 0.282 0.000 3.113 6 V HA 0.771 4.889 4.120 -0.002 0.000 0.316 6 V C -1.170 175.087 176.094 0.273 0.000 1.125 6 V CA -0.784 61.697 62.300 0.302 0.000 1.026 6 V CB 1.854 33.891 31.823 0.356 0.000 1.080 6 V HN 0.478 nan 8.190 nan 0.000 0.444 7 V N 1.607 121.636 119.914 0.192 0.000 2.448 7 V HA 0.702 4.820 4.120 -0.002 0.000 0.295 7 V C -0.471 175.576 176.094 -0.078 0.000 1.025 7 V CA -0.483 61.858 62.300 0.068 0.000 0.859 7 V CB 1.396 33.247 31.823 0.046 0.000 0.988 7 V HN 1.148 nan 8.190 nan 0.000 0.431 8 K N 5.967 126.184 120.400 -0.305 0.000 2.604 8 K HA 0.568 4.886 4.320 -0.002 0.000 0.247 8 K C 0.073 176.233 176.600 -0.734 0.000 0.956 8 K CA -0.670 55.361 56.287 -0.427 0.000 0.896 8 K CB 0.673 32.937 32.500 -0.394 0.000 1.131 8 K HN 0.775 nan 8.250 nan 0.000 0.440 9 R N 2.579 122.864 120.500 -0.358 0.000 3.416 9 R HA -0.243 4.096 4.340 -0.002 0.000 0.263 9 R C 0.617 176.798 176.300 -0.199 0.000 1.053 9 R CA 0.733 56.697 56.100 -0.228 0.000 0.705 9 R CB -2.063 28.168 30.300 -0.115 0.000 1.124 9 R HN 1.155 nan 8.270 nan 0.000 0.444 10 G N -1.509 107.157 108.800 -0.223 0.000 2.195 10 G HA2 -0.363 3.596 3.960 -0.002 0.000 0.246 10 G HA3 -0.363 3.596 3.960 -0.002 0.000 0.246 10 G C -0.088 174.742 174.900 -0.116 0.000 0.984 10 G CA 0.414 45.439 45.100 -0.125 0.000 0.633 10 G HN 0.679 nan 8.290 nan 0.000 0.525 11 Y N -1.212 118.995 120.300 -0.155 0.000 2.570 11 Y HA 0.814 5.363 4.550 -0.002 0.000 0.345 11 Y C 0.073 175.880 175.900 -0.156 0.000 1.014 11 Y CA -2.767 55.220 58.100 -0.188 0.000 1.063 11 Y CB 0.832 39.247 38.460 -0.076 0.000 1.272 11 Y HN 0.107 nan 8.280 nan 0.000 0.477 12 Y N 1.562 121.960 120.300 0.164 0.000 2.307 12 Y HA 0.646 5.194 4.550 -0.002 0.000 0.324 12 Y C -0.082 175.880 175.900 0.104 0.000 1.238 12 Y CA -0.817 57.329 58.100 0.077 0.000 1.280 12 Y CB 1.311 39.799 38.460 0.046 0.000 1.248 12 Y HN 0.419 nan 8.280 nan 0.000 0.508 13 I N 1.297 121.981 120.570 0.190 0.000 2.569 13 I HA 0.243 4.412 4.170 -0.002 0.000 0.290 13 I C -0.953 175.001 176.117 -0.272 0.000 1.088 13 I CA -0.570 60.695 61.300 -0.059 0.000 1.047 13 I CB 2.131 40.068 38.000 -0.105 0.000 1.237 13 I HN 0.466 nan 8.210 nan 0.000 0.421 14 S N 4.510 119.964 115.700 -0.410 0.000 2.489 14 S HA 0.669 5.138 4.470 -0.002 0.000 0.291 14 S C -1.193 172.970 174.600 -0.727 0.000 1.151 14 S CA -0.394 57.541 58.200 -0.441 0.000 1.082 14 S CB 0.810 63.857 63.200 -0.254 0.000 1.019 14 S HN 0.307 nan 8.310 nan 0.000 0.492 15 Y N 0.573 120.530 120.300 -0.571 0.000 2.462 15 Y HA 0.631 5.180 4.550 -0.002 0.000 0.346 15 Y C 0.064 175.624 175.900 -0.568 0.000 0.976 15 Y CA -1.022 56.710 58.100 -0.613 0.000 1.044 15 Y CB 1.618 39.548 38.460 -0.882 0.000 1.230 15 Y HN 0.697 nan 8.280 nan 0.000 0.455 16 A N 3.984 126.726 122.820 -0.131 0.000 2.287 16 A HA 0.638 4.956 4.320 -0.002 0.000 0.317 16 A C -1.008 176.559 177.584 -0.029 0.000 1.220 16 A CA -0.654 51.328 52.037 -0.091 0.000 0.835 16 A CB 0.325 19.273 19.000 -0.086 0.000 1.180 16 A HN 0.840 nan 8.150 nan 0.000 0.500 17 I N 3.294 123.850 120.570 -0.024 0.000 2.342 17 I HA 0.444 4.612 4.170 -0.002 0.000 0.291 17 I C -1.251 174.831 176.117 -0.058 0.000 1.010 17 I CA -0.728 60.541 61.300 -0.052 0.000 1.308 17 I CB 0.607 38.492 38.000 -0.193 0.000 1.400 17 I HN 0.483 nan 8.210 nan 0.000 0.488 18 L N 6.586 127.794 121.223 -0.026 0.000 2.344 18 L HA 0.340 4.679 4.340 -0.002 0.000 0.272 18 L C -0.202 176.668 176.870 0.000 0.000 1.035 18 L CA -0.209 54.627 54.840 -0.006 0.000 0.807 18 L CB 1.034 43.107 42.059 0.024 0.000 1.237 18 L HN 0.525 nan 8.230 nan 0.000 0.442 19 D N 2.897 123.305 120.400 0.013 0.000 2.497 19 D HA 0.141 4.779 4.640 -0.002 0.000 0.285 19 D C 0.025 176.337 176.300 0.020 0.000 1.452 19 D CA 1.117 55.128 54.000 0.018 0.000 1.132 19 D CB -0.287 40.531 40.800 0.031 0.000 1.132 19 D HN 0.678 nan 8.370 nan 0.000 0.555 20 N N -0.739 117.970 118.700 0.014 0.000 2.969 20 N HA -0.166 4.573 4.740 -0.002 0.000 0.139 20 N C -0.220 175.299 175.510 0.015 0.000 1.343 20 N CA 0.332 53.392 53.050 0.016 0.000 2.740 20 N CB -1.240 37.258 38.487 0.019 0.000 1.265 20 N HN 0.060 nan 8.380 nan 0.000 0.929 21 S N -1.179 114.528 115.700 0.011 0.000 3.587 21 S HA -0.174 4.294 4.470 -0.002 0.000 0.337 21 S C 0.126 174.735 174.600 0.016 0.000 1.119 21 S CA 1.213 59.421 58.200 0.014 0.000 0.976 21 S CB -2.536 60.677 63.200 0.022 0.000 0.922 21 S HN 1.380 nan 8.310 nan 0.000 0.503 22 T N -0.544 114.019 114.554 0.015 0.000 2.772 22 T HA 0.745 5.094 4.350 -0.002 0.000 0.288 22 T C -0.208 174.507 174.700 0.024 0.000 0.994 22 T CA -0.809 61.304 62.100 0.022 0.000 0.951 22 T CB 0.748 69.630 68.868 0.024 0.000 0.933 22 T HN 0.303 nan 8.240 nan 0.000 0.447 23 I N 4.106 124.696 120.570 0.034 0.000 2.359 23 I HA 0.461 4.630 4.170 -0.002 0.000 0.294 23 I C -0.041 176.122 176.117 0.076 0.000 0.987 23 I CA -1.063 60.268 61.300 0.052 0.000 1.225 23 I CB 1.399 39.432 38.000 0.055 0.000 1.366 23 I HN 0.539 nan 8.210 nan 0.000 0.466 24 I N 5.916 126.535 120.570 0.081 0.000 2.378 24 I HA 0.370 4.539 4.170 -0.002 0.000 0.291 24 I C 0.114 176.294 176.117 0.104 0.000 0.992 24 I CA -0.725 60.623 61.300 0.080 0.000 1.154 24 I CB 1.729 39.754 38.000 0.042 0.000 1.315 24 I HN 0.580 nan 8.210 nan 0.000 0.448 25 R N 7.354 127.919 120.500 0.109 0.000 2.234 25 R HA 0.455 4.794 4.340 -0.002 0.000 0.324 25 R C -0.974 175.272 176.300 -0.091 0.000 1.054 25 R CA -0.527 55.564 56.100 -0.016 0.000 0.912 25 R CB 0.609 30.931 30.300 0.036 0.000 1.030 25 R HN 0.606 nan 8.270 nan 0.000 0.455 26 L N 4.433 125.554 121.223 -0.170 0.000 2.453 26 L HA 0.036 4.375 4.340 -0.002 0.000 0.272 26 L C 0.597 177.413 176.870 -0.091 0.000 1.182 26 L CA -0.287 54.485 54.840 -0.113 0.000 0.858 26 L CB 0.788 42.769 42.059 -0.129 0.000 1.120 26 L HN 0.750 nan 8.230 nan 0.000 0.474 27 D N 0.877 121.246 120.400 -0.052 0.000 2.194 27 D HA -0.013 4.626 4.640 -0.002 0.000 0.204 27 D C 0.605 176.882 176.300 -0.038 0.000 0.964 27 D CA 1.014 54.990 54.000 -0.039 0.000 0.846 27 D CB 0.372 41.159 40.800 -0.022 0.000 0.962 27 D HN 0.564 nan 8.370 nan 0.000 0.490 28 E N 0.857 121.035 120.200 -0.037 0.000 2.250 28 E HA 0.085 4.433 4.350 -0.002 0.000 0.265 28 E C -0.114 176.465 176.600 -0.035 0.000 1.033 28 E CA -0.695 55.688 56.400 -0.028 0.000 0.888 28 E CB 1.393 31.083 29.700 -0.017 0.000 1.151 28 E HN 0.008 nan 8.360 nan 0.000 0.412 29 D N 2.252 122.639 120.400 -0.022 0.000 2.525 29 D HA -0.056 4.583 4.640 -0.002 0.000 0.235 29 D C -1.486 174.795 176.300 -0.032 0.000 1.137 29 D CA -1.110 52.877 54.000 -0.021 0.000 0.868 29 D CB 1.005 41.801 40.800 -0.006 0.000 1.180 29 D HN 0.135 nan 8.370 nan 0.000 0.465 30 P HA -0.121 nan 4.420 nan 0.000 0.218 30 P C 1.914 179.194 177.300 -0.034 0.000 1.149 30 P CA 0.775 63.842 63.100 -0.054 0.000 0.817 30 P CB 0.327 31.983 31.700 -0.073 0.000 0.785 31 I N -0.067 120.488 120.570 -0.025 0.000 2.226 31 I HA -0.241 3.928 4.170 -0.002 0.000 0.245 31 I C 2.650 178.760 176.117 -0.011 0.000 1.100 31 I CA 1.505 62.794 61.300 -0.018 0.000 1.374 31 I CB -0.395 37.597 38.000 -0.013 0.000 1.057 31 I HN -0.090 nan 8.210 nan 0.000 0.413 32 K N 1.579 121.974 120.400 -0.009 0.000 2.057 32 K HA -0.132 4.187 4.320 -0.002 0.000 0.207 32 K C 2.014 178.618 176.600 0.006 0.000 1.049 32 K CA 1.735 58.020 56.287 -0.002 0.000 0.931 32 K CB -0.414 32.084 32.500 -0.003 0.000 0.714 32 K HN 0.270 nan 8.250 nan 0.000 0.440 33 A N 0.766 123.588 122.820 0.002 0.000 1.908 33 A HA -0.131 4.187 4.320 -0.002 0.000 0.218 33 A C 2.218 179.831 177.584 0.048 0.000 1.181 33 A CA 1.749 53.797 52.037 0.019 0.000 0.627 33 A CB -0.751 18.245 19.000 -0.007 0.000 0.818 33 A HN 0.343 nan 8.150 nan 0.000 0.445 34 L N -1.346 119.888 121.223 0.019 0.000 2.083 34 L HA -0.206 4.133 4.340 -0.002 0.000 0.209 34 L C 2.849 179.753 176.870 0.056 0.000 1.083 34 L CA 1.462 56.319 54.840 0.029 0.000 0.752 34 L CB -0.464 41.587 42.059 -0.014 0.000 0.899 34 L HN 0.436 nan 8.230 nan 0.000 0.433 35 M N -0.993 118.625 119.600 0.030 0.000 2.132 35 M HA -0.195 4.284 4.480 -0.002 0.000 0.263 35 M C 2.477 178.796 176.300 0.033 0.000 1.065 35 M CA 1.551 56.864 55.300 0.021 0.000 1.122 35 M CB -0.393 32.209 32.600 0.004 0.000 1.365 35 M HN 0.146 nan 8.290 nan 0.000 0.411 36 R N -0.263 120.262 120.500 0.042 0.000 2.073 36 R HA -0.211 4.128 4.340 -0.002 0.000 0.234 36 R C 2.249 178.578 176.300 0.049 0.000 1.134 36 R CA 1.787 57.908 56.100 0.035 0.000 0.952 36 R CB -0.521 29.800 30.300 0.035 0.000 0.850 36 R HN 0.328 nan 8.270 nan 0.000 0.433 37 Y N 0.856 121.147 120.300 -0.016 0.000 2.224 37 Y HA -0.217 4.332 4.550 -0.002 0.000 0.289 37 Y C 2.665 178.558 175.900 -0.011 0.000 1.146 37 Y CA 1.993 60.086 58.100 -0.012 0.000 1.182 37 Y CB -0.325 38.129 38.460 -0.010 0.000 0.983 37 Y HN 0.180 nan 8.280 nan 0.000 0.524 38 S N -0.589 115.204 115.700 0.155 0.000 2.399 38 S HA -0.219 4.250 4.470 -0.002 0.000 0.231 38 S C 1.943 176.537 174.600 -0.009 0.000 1.022 38 S CA 1.615 59.860 58.200 0.075 0.000 0.983 38 S CB -0.343 62.888 63.200 0.051 0.000 0.803 38 S HN 0.630 nan 8.310 nan 0.000 0.480 39 E N 2.109 122.292 120.200 -0.028 0.000 2.014 39 E HA -0.035 4.314 4.350 -0.002 0.000 0.190 39 E C 1.209 177.759 176.600 -0.084 0.000 0.980 39 E CA 1.695 58.067 56.400 -0.046 0.000 0.807 39 E CB -0.054 29.626 29.700 -0.033 0.000 0.770 39 E HN 0.807 nan 8.360 nan 0.000 0.451 40 N N -1.463 117.160 118.700 -0.129 0.000 2.167 40 N HA 0.106 4.845 4.740 -0.002 0.000 0.234 40 N C -0.850 174.499 175.510 -0.268 0.000 1.312 40 N CA 0.014 52.972 53.050 -0.153 0.000 0.861 40 N CB 0.445 38.873 38.487 -0.097 0.000 1.217 40 N HN 0.026 nan 8.380 nan 0.000 0.504 41 K N -0.428 119.667 120.400 -0.508 0.000 3.088 41 K HA -0.275 4.044 4.320 -0.002 0.000 0.273 41 K C -0.562 175.729 176.600 -0.514 0.000 1.111 41 K CA 0.921 56.591 56.287 -1.028 0.000 0.803 41 K CB -1.647 30.406 32.500 -0.744 0.000 1.226 41 K HN 0.665 nan 8.250 nan 0.000 0.485 42 E N 0.843 120.908 120.200 -0.226 0.000 2.277 42 E HA 0.429 4.778 4.350 -0.002 0.000 0.274 42 E C -0.826 175.820 176.600 0.076 0.000 1.022 42 E CA -0.788 55.584 56.400 -0.045 0.000 0.853 42 E CB 1.318 30.996 29.700 -0.037 0.000 1.086 42 E HN 0.088 nan 8.360 nan 0.000 0.397 43 V N 4.627 124.595 119.914 0.091 0.000 2.638 43 V HA 0.312 4.431 4.120 -0.002 0.000 0.306 43 V C -0.501 175.620 176.094 0.044 0.000 1.052 43 V CA -0.836 61.521 62.300 0.094 0.000 0.885 43 V CB 1.576 33.468 31.823 0.114 0.000 0.999 43 V HN 0.614 nan 8.190 nan 0.000 0.424 44 L N 4.383 125.621 121.223 0.026 0.000 2.264 44 L HA 0.942 5.281 4.340 -0.002 0.000 0.289 44 L C 0.693 177.564 176.870 0.001 0.000 1.044 44 L CA 0.122 54.968 54.840 0.010 0.000 0.807 44 L CB 1.132 43.193 42.059 0.003 0.000 1.192 44 L HN 0.947 nan 8.230 nan 0.000 0.425 45 G N 2.291 111.094 108.800 0.004 0.000 2.324 45 G HA2 0.186 4.144 3.960 -0.002 0.000 0.293 45 G HA3 0.186 4.144 3.960 -0.002 0.000 0.293 45 G C -2.226 172.683 174.900 0.014 0.000 1.297 45 G CA -0.737 44.364 45.100 0.001 0.000 0.853 45 G HN 0.363 nan 8.290 nan 0.000 0.535 46 D N 0.128 120.541 120.400 0.022 0.000 2.248 46 D HA 0.443 5.082 4.640 -0.002 0.000 0.246 46 D C 0.151 176.481 176.300 0.050 0.000 1.027 46 D CA -0.520 53.500 54.000 0.033 0.000 0.853 46 D CB 2.349 43.169 40.800 0.033 0.000 1.243 46 D HN 0.479 nan 8.370 nan 0.000 0.462 47 R N 1.386 121.913 120.500 0.046 0.000 2.370 47 R HA 0.247 4.586 4.340 -0.002 0.000 0.309 47 R C -0.323 176.013 176.300 0.060 0.000 1.059 47 R CA -0.275 55.855 56.100 0.051 0.000 0.981 47 R CB 0.171 30.494 30.300 0.039 0.000 0.972 47 R HN 0.301 nan 8.270 nan 0.000 0.437 48 V N 1.233 121.195 119.914 0.078 0.000 2.630 48 V HA 0.666 4.785 4.120 -0.002 0.000 0.305 48 V C 0.123 176.247 176.094 0.049 0.000 1.046 48 V CA -0.728 61.621 62.300 0.082 0.000 0.934 48 V CB 1.647 33.556 31.823 0.143 0.000 1.003 48 V HN 0.883 nan 8.190 nan 0.000 0.451 49 T N -0.742 113.835 114.554 0.040 0.000 2.940 49 T HA 0.762 5.111 4.350 -0.002 0.000 0.288 49 T C 0.915 175.625 174.700 0.017 0.000 1.045 49 T CA 0.024 62.139 62.100 0.024 0.000 1.018 49 T CB 1.248 70.130 68.868 0.024 0.000 1.151 49 T HN 2.543 nan 8.240 nan 0.000 0.529 50 G N 0.411 109.216 108.800 0.009 0.000 2.159 50 G HA2 -0.163 3.796 3.960 -0.002 0.000 0.256 50 G HA3 -0.163 3.796 3.960 -0.002 0.000 0.256 50 G C 0.035 174.928 174.900 -0.010 0.000 0.977 50 G CA 0.037 45.140 45.100 0.006 0.000 0.652 50 G HN 0.805 nan 8.290 nan 0.000 0.531 51 I N 1.770 122.319 120.570 -0.036 0.000 2.307 51 I HA 0.265 4.434 4.170 -0.002 0.000 0.287 51 I C -0.190 175.914 176.117 -0.022 0.000 1.054 51 I CA -1.251 60.003 61.300 -0.076 0.000 1.218 51 I CB 1.062 38.912 38.000 -0.249 0.000 1.398 51 I HN -0.024 nan 8.210 nan 0.000 0.475 52 D N 5.363 125.752 120.400 -0.019 0.000 2.455 52 D HA -0.079 4.559 4.640 -0.002 0.000 0.234 52 D C 1.029 177.300 176.300 -0.049 0.000 1.224 52 D CA -0.054 53.932 54.000 -0.024 0.000 0.999 52 D CB 0.234 41.010 40.800 -0.041 0.000 1.072 52 D HN 0.456 nan 8.370 nan 0.000 0.514 53 Y N 3.139 123.338 120.300 -0.167 0.000 2.224 53 Y HA -0.209 4.340 4.550 -0.001 0.000 0.289 53 Y C 1.772 177.504 175.900 -0.279 0.000 1.146 53 Y CA 1.570 59.477 58.100 -0.322 0.000 1.182 53 Y CB 0.279 38.532 38.460 -0.346 0.000 0.983 53 Y HN 0.294 nan 8.280 nan 0.000 0.524 54 Q N -0.208 119.390 119.800 -0.337 0.000 2.119 54 Q HA -0.120 4.219 4.340 -0.002 0.000 0.201 54 Q C 2.454 178.265 176.000 -0.315 0.000 0.972 54 Q CA 1.581 57.156 55.803 -0.380 0.000 0.847 54 Q CB -0.463 28.170 28.738 -0.175 0.000 0.903 54 Q HN 0.468 nan 8.270 nan 0.000 0.433 55 S N 1.090 116.659 115.700 -0.219 0.000 2.402 55 S HA -0.038 4.431 4.470 -0.002 0.000 0.229 55 S C 2.073 176.547 174.600 -0.210 0.000 1.021 55 S CA 0.608 58.699 58.200 -0.182 0.000 0.974 55 S CB -0.131 62.998 63.200 -0.117 0.000 0.800 55 S HN 0.269 nan 8.310 nan 0.000 0.484 56 L N 0.992 122.075 121.223 -0.234 0.000 2.093 56 L HA -0.056 4.283 4.340 -0.002 0.000 0.208 56 L C 2.176 178.916 176.870 -0.216 0.000 1.085 56 L CA 0.952 55.678 54.840 -0.189 0.000 0.755 56 L CB -0.504 41.442 42.059 -0.188 0.000 0.904 56 L HN 0.302 nan 8.230 nan 0.000 0.435 57 L N -0.439 120.537 121.223 -0.411 0.000 2.083 57 L HA -0.233 4.106 4.340 -0.002 0.000 0.209 57 L C 2.476 179.269 176.870 -0.129 0.000 1.083 57 L CA 1.508 56.132 54.840 -0.361 0.000 0.752 57 L CB -0.339 41.393 42.059 -0.546 0.000 0.899 57 L HN 0.269 nan 8.230 nan 0.000 0.433 58 K N -0.927 119.302 120.400 -0.284 0.000 2.099 58 K HA 0.036 4.355 4.320 -0.002 0.000 0.203 58 K C 2.053 178.249 176.600 -0.674 0.000 1.047 58 K CA 1.120 57.192 56.287 -0.357 0.000 0.963 58 K CB 0.129 32.481 32.500 -0.248 0.000 0.759 58 K HN 0.064 nan 8.250 nan 0.000 0.451 59 S N -0.279 115.094 115.700 -0.545 0.000 2.503 59 S HA 0.174 4.643 4.470 -0.002 0.000 0.215 59 S C 0.496 174.812 174.600 -0.474 0.000 1.003 59 S CA 0.068 57.964 58.200 -0.506 0.000 0.910 59 S CB -0.125 62.943 63.200 -0.221 0.000 0.790 59 S HN 0.358 nan 8.310 nan 0.000 0.514 60 F N -0.017 119.934 119.950 0.001 0.000 2.563 60 F HA -0.300 4.226 4.527 -0.002 0.000 0.667 60 F C 0.639 176.448 175.800 0.015 0.000 0.490 60 F CA 1.296 59.310 58.000 0.025 0.000 0.776 60 F CB -0.774 38.222 39.000 -0.006 0.000 1.646 60 F HN 0.240 nan 8.300 nan 0.000 0.262 61 Q N 1.279 121.169 119.800 0.150 0.000 2.330 61 Q HA 0.646 4.985 4.340 -0.002 0.000 0.269 61 Q C -1.322 174.697 176.000 0.033 0.000 1.022 61 Q CA -0.612 55.246 55.803 0.091 0.000 0.796 61 Q CB 1.645 30.437 28.738 0.091 0.000 1.271 61 Q HN 0.216 nan 8.270 nan 0.000 0.450 62 I N 3.856 124.443 120.570 0.028 0.000 2.533 62 I HA 0.289 4.458 4.170 -0.002 0.000 0.290 62 I C 0.333 176.461 176.117 0.019 0.000 1.056 62 I CA -0.326 60.979 61.300 0.009 0.000 1.057 62 I CB 1.097 39.093 38.000 -0.006 0.000 1.240 62 I HN 0.976 nan 8.210 nan 0.000 0.423 63 N N 3.425 122.133 118.700 0.013 0.000 1.241 63 N HA -0.303 4.435 4.740 -0.002 0.000 0.135 63 N C 0.087 175.608 175.510 0.019 0.000 0.723 63 N CA 2.226 55.285 53.050 0.016 0.000 0.950 63 N CB -0.591 37.908 38.487 0.021 0.000 1.215 63 N HN 0.859 nan 8.380 nan 0.000 0.520 64 D N 1.058 121.471 120.400 0.021 0.000 2.501 64 D HA 0.256 4.894 4.640 -0.002 0.000 0.226 64 D C -0.041 176.262 176.300 0.005 0.000 1.198 64 D CA -0.109 53.897 54.000 0.010 0.000 0.830 64 D CB -0.670 40.135 40.800 0.008 0.000 1.014 64 D HN 0.677 nan 8.370 nan 0.000 0.496 65 I N -3.718 116.871 120.570 0.031 0.000 2.785 65 I HA 0.702 4.871 4.170 -0.002 0.000 0.302 65 I C -0.877 175.285 176.117 0.075 0.000 1.069 65 I CA -1.352 59.980 61.300 0.055 0.000 1.045 65 I CB 2.714 40.776 38.000 0.103 0.000 1.236 65 I HN -0.222 nan 8.210 nan 0.000 0.429 66 R N 4.524 125.083 120.500 0.098 0.000 2.604 66 R HA 0.562 4.901 4.340 -0.002 0.000 0.281 66 R C -1.609 174.788 176.300 0.162 0.000 1.020 66 R CA -0.734 55.438 56.100 0.120 0.000 0.899 66 R CB 2.535 32.888 30.300 0.089 0.000 1.205 66 R HN 0.923 nan 8.270 nan 0.000 0.450 67 I N 2.386 123.070 120.570 0.189 0.000 2.779 67 I HA 0.187 4.355 4.170 -0.002 0.000 0.285 67 I C -0.124 176.088 176.117 0.157 0.000 1.134 67 I CA 0.803 62.231 61.300 0.215 0.000 1.398 67 I CB 1.374 39.501 38.000 0.211 0.000 1.404 67 I HN 0.825 nan 8.210 nan 0.000 0.587 68 T N 4.885 119.519 114.554 0.134 0.000 2.626 68 T HA 0.289 4.638 4.350 -0.002 0.000 0.299 68 T C -1.148 173.520 174.700 -0.053 0.000 1.181 68 T CA -0.835 61.289 62.100 0.040 0.000 1.053 68 T CB 0.878 69.793 68.868 0.079 0.000 1.566 68 T HN 0.546 nan 8.240 nan 0.000 0.486 69 K N 2.421 122.706 120.400 -0.191 0.000 2.511 69 K HA 0.048 4.367 4.320 -0.002 0.000 0.277 69 K C -1.617 174.872 176.600 -0.185 0.000 1.025 69 K CA -0.648 55.398 56.287 -0.403 0.000 1.112 69 K CB 0.568 32.823 32.500 -0.409 0.000 0.859 69 K HN 0.361 nan 8.250 nan 0.000 0.485 70 P HA -0.166 nan 4.420 nan 0.000 0.215 70 P C 0.427 177.737 177.300 0.016 0.000 1.153 70 P CA 1.515 64.646 63.100 0.051 0.000 0.853 70 P CB -0.159 31.634 31.700 0.155 0.000 0.788 71 I N -5.263 115.382 120.570 0.124 0.000 3.239 71 I HA 0.550 4.718 4.170 -0.002 0.000 0.314 71 I C -1.169 175.011 176.117 0.105 0.000 1.126 71 I CA -1.332 60.000 61.300 0.053 0.000 0.973 71 I CB 2.049 40.089 38.000 0.066 0.000 1.252 71 I HN -0.446 nan 8.210 nan 0.000 0.463 72 D N 4.145 124.557 120.400 0.020 0.000 2.456 72 D HA 0.322 4.961 4.640 -0.002 0.000 0.219 72 D C -2.390 173.950 176.300 0.068 0.000 1.126 72 D CA -0.942 53.097 54.000 0.065 0.000 0.890 72 D CB 1.048 41.867 40.800 0.032 0.000 1.025 72 D HN 0.368 nan 8.370 nan 0.000 0.511 73 P HA 0.196 nan 4.420 nan 0.000 0.281 73 P C -2.117 175.201 177.300 0.030 0.000 1.286 73 P CA -1.422 61.676 63.100 -0.003 0.000 0.772 73 P CB 1.363 32.983 31.700 -0.132 0.000 0.862 74 P HA -0.133 nan 4.420 nan 0.000 0.217 74 P C 0.041 177.414 177.300 0.122 0.000 1.151 74 P CA 1.686 64.835 63.100 0.080 0.000 0.849 74 P CB 0.299 32.046 31.700 0.078 0.000 0.787 75 E N -2.024 118.251 120.200 0.126 0.000 2.367 75 E HA 0.490 4.839 4.350 -0.002 0.000 0.273 75 E C -1.433 175.193 176.600 0.043 0.000 0.903 75 E CA -0.955 55.555 56.400 0.183 0.000 0.764 75 E CB 2.825 32.801 29.700 0.461 0.000 1.252 75 E HN -0.396 nan 8.360 nan 0.000 0.446 76 V N 1.683 121.478 119.914 -0.199 0.000 2.577 76 V HA 0.455 4.573 4.120 -0.002 0.000 0.303 76 V C -1.290 174.533 176.094 -0.451 0.000 1.042 76 V CA -0.823 61.327 62.300 -0.249 0.000 0.872 76 V CB 0.910 32.541 31.823 -0.319 0.000 0.998 76 V HN 0.621 nan 8.190 nan 0.000 0.423 77 W N 1.826 122.920 121.300 -0.345 0.000 2.850 77 W HA 0.857 5.516 4.660 -0.002 0.000 0.349 77 W C 0.419 176.633 176.519 -0.508 0.000 1.133 77 W CA -0.585 56.522 57.345 -0.397 0.000 1.117 77 W CB 2.077 31.404 29.460 -0.222 0.000 1.442 77 W HN 0.780 nan 8.180 nan 0.000 0.575 78 G N -0.020 108.392 108.800 -0.646 0.000 2.642 78 G HA2 0.540 4.498 3.960 -0.002 0.000 0.293 78 G HA3 0.540 4.498 3.960 -0.002 0.000 0.293 78 G C -1.720 172.838 174.900 -0.569 0.000 1.341 78 G CA -0.749 43.883 45.100 -0.780 0.000 0.916 78 G HN 0.280 nan 8.290 nan 0.000 0.474 79 S N -0.822 114.815 115.700 -0.105 0.000 2.779 79 S HA 0.685 5.154 4.470 -0.002 0.000 0.293 79 S C 0.272 175.023 174.600 0.251 0.000 1.150 79 S CA -0.168 58.099 58.200 0.111 0.000 1.057 79 S CB 0.728 63.973 63.200 0.075 0.000 1.021 79 S HN 1.151 nan 8.310 nan 0.000 0.485 80 G N 2.308 111.324 108.800 0.360 0.000 2.437 80 G HA2 0.625 4.583 3.960 -0.002 0.000 0.319 80 G HA3 0.625 4.583 3.960 -0.002 0.000 0.319 80 G C 0.042 175.084 174.900 0.237 0.000 1.158 80 G CA -0.883 44.393 45.100 0.293 0.000 0.899 80 G HN 1.070 nan 8.290 nan 0.000 0.502 81 I N -0.213 120.484 120.570 0.212 0.000 6.631 81 I HA -0.301 3.867 4.170 -0.002 0.000 0.126 81 I C 1.529 177.829 176.117 0.305 0.000 1.826 81 I CA 0.557 62.000 61.300 0.239 0.000 2.046 81 I CB -1.874 36.279 38.000 0.255 0.000 3.516 81 I HN 0.523 nan 8.210 nan 0.000 0.172 82 S N -0.849 115.019 115.700 0.280 0.000 2.497 82 S HA 0.199 4.668 4.470 -0.002 0.000 0.221 82 S C 0.571 175.272 174.600 0.169 0.000 1.037 82 S CA -0.062 58.255 58.200 0.196 0.000 0.920 82 S CB 0.180 63.440 63.200 0.100 0.000 0.800 82 S HN 0.485 nan 8.310 nan 0.000 0.505 83 Y N 2.696 123.110 120.300 0.190 0.000 2.340 83 Y HA 0.445 4.993 4.550 -0.002 0.000 0.327 83 Y C 1.256 177.233 175.900 0.128 0.000 1.321 83 Y CA -0.999 57.196 58.100 0.158 0.000 1.433 83 Y CB 0.290 38.801 38.460 0.085 0.000 1.373 83 Y HN 0.070 nan 8.280 nan 0.000 0.538 95 V N -1.883 118.075 119.914 0.074 0.000 3.237 95 V HA 0.694 4.813 4.120 -0.002 0.000 0.305 95 V C 0.972 177.074 176.094 0.014 0.000 1.096 95 V CA -0.216 62.130 62.300 0.076 0.000 1.130 95 V CB 0.068 31.989 31.823 0.163 0.000 1.048 95 V HN 0.917 nan 8.190 nan 0.000 0.484 96 A N 2.925 125.722 122.820 -0.039 0.000 2.296 96 A HA 0.706 5.025 4.320 -0.002 0.000 0.264 96 A C 0.224 177.760 177.584 -0.079 0.000 1.097 96 A CA -0.266 51.729 52.037 -0.069 0.000 0.811 96 A CB 0.329 19.265 19.000 -0.106 0.000 1.072 96 A HN 1.225 nan 8.150 nan 0.000 0.495 97 K N -0.116 120.246 120.400 -0.064 0.000 2.568 97 K HA 0.534 4.852 4.320 -0.002 0.000 0.273 97 K C -2.031 174.544 176.600 -0.042 0.000 0.951 97 K CA -0.520 55.737 56.287 -0.050 0.000 0.854 97 K CB 1.143 33.629 32.500 -0.022 0.000 1.424 97 K HN 0.437 nan 8.250 nan 0.000 0.427 98 I N 3.187 123.736 120.570 -0.035 0.000 2.359 98 I HA 0.188 4.357 4.170 -0.002 0.000 0.284 98 I C -0.091 176.018 176.117 -0.013 0.000 1.018 98 I CA -1.053 60.231 61.300 -0.026 0.000 1.173 98 I CB 1.049 39.032 38.000 -0.028 0.000 1.326 98 I HN 0.473 nan 8.210 nan 0.000 0.462 99 L N 6.453 127.670 121.223 -0.010 0.000 3.601 99 L HA -0.260 4.078 4.340 -0.002 0.000 0.469 99 L C 1.365 178.234 176.870 -0.001 0.000 1.294 99 L CA 1.289 56.126 54.840 -0.004 0.000 0.829 99 L CB -2.553 39.505 42.059 -0.002 0.000 1.628 99 L HN 1.125 nan 8.230 nan 0.000 0.868 100 G N -0.873 107.926 108.800 -0.002 0.000 2.708 100 G HA2 -0.385 3.574 3.960 -0.002 0.000 0.229 100 G HA3 -0.385 3.574 3.960 -0.002 0.000 0.229 100 G C 0.602 175.506 174.900 0.006 0.000 1.236 100 G CA 0.622 45.723 45.100 0.003 0.000 0.749 100 G HN 0.527 nan 8.290 nan 0.000 0.515 101 K N 2.029 122.433 120.400 0.008 0.000 2.379 101 K HA 0.457 4.776 4.320 -0.002 0.000 0.284 101 K C 0.628 177.232 176.600 0.006 0.000 1.044 101 K CA 0.479 56.775 56.287 0.015 0.000 0.974 101 K CB 0.429 32.941 32.500 0.021 0.000 0.962 101 K HN 0.215 nan 8.250 nan 0.000 0.474 102 T N 3.499 118.063 114.554 0.017 0.000 2.900 102 T HA 0.065 4.414 4.350 -0.002 0.000 0.307 102 T C 1.795 176.471 174.700 -0.040 0.000 1.065 102 T CA -0.272 61.826 62.100 -0.004 0.000 1.105 102 T CB 0.268 69.166 68.868 0.050 0.000 0.979 102 T HN 0.589 nan 8.240 nan 0.000 0.544 103 I N 1.850 122.325 120.570 -0.159 0.000 2.264 103 I HA -0.148 4.020 4.170 -0.002 0.000 0.248 103 I C 1.475 177.495 176.117 -0.162 0.000 1.111 103 I CA 1.476 62.644 61.300 -0.220 0.000 1.382 103 I CB -0.677 37.101 38.000 -0.370 0.000 1.060 103 I HN 0.615 nan 8.210 nan 0.000 0.418 104 Y N 2.303 122.624 120.300 0.035 0.000 2.163 104 Y HA -0.169 4.380 4.550 -0.002 0.000 0.288 104 Y C 2.839 178.784 175.900 0.075 0.000 1.136 104 Y CA 1.616 59.745 58.100 0.049 0.000 1.147 104 Y CB -0.786 37.695 38.460 0.035 0.000 0.987 104 Y HN 0.418 nan 8.280 nan 0.000 0.509 105 E N 0.321 120.646 120.200 0.208 0.000 2.427 105 E HA -0.110 4.238 4.350 -0.002 0.000 0.196 105 E C 1.598 178.297 176.600 0.163 0.000 1.028 105 E CA 0.606 57.108 56.400 0.169 0.000 0.864 105 E CB -0.156 29.610 29.700 0.110 0.000 0.813 105 E HN 0.382 nan 8.360 nan 0.000 0.514 106 K N 0.854 121.320 120.400 0.110 0.000 2.044 106 K HA -0.027 4.292 4.320 -0.002 0.000 0.204 106 K C 2.212 178.865 176.600 0.087 0.000 1.049 106 K CA 1.064 57.397 56.287 0.076 0.000 0.945 106 K CB -0.017 32.500 32.500 0.027 0.000 0.724 106 K HN 0.048 nan 8.250 nan 0.000 0.440 107 V N 0.969 120.946 119.914 0.106 0.000 2.343 107 V HA -0.282 3.836 4.120 -0.002 0.000 0.247 107 V C 2.112 178.283 176.094 0.127 0.000 1.051 107 V CA 1.692 64.052 62.300 0.100 0.000 1.036 107 V CB -0.610 31.291 31.823 0.130 0.000 0.654 107 V HN 0.275 nan 8.190 nan 0.000 0.451 108 Y N 1.149 121.487 120.300 0.064 0.000 2.114 108 Y HA -0.308 4.241 4.550 -0.002 0.000 0.282 108 Y C 2.521 178.443 175.900 0.037 0.000 1.165 108 Y CA 2.248 60.383 58.100 0.059 0.000 1.148 108 Y CB -0.103 38.400 38.460 0.073 0.000 0.972 108 Y HN 0.316 nan 8.280 nan 0.000 0.504 109 D N 0.376 120.815 120.400 0.065 0.000 2.183 109 D HA 0.015 4.654 4.640 -0.002 0.000 0.203 109 D C 0.922 177.191 176.300 -0.050 0.000 0.969 109 D CA 0.956 54.942 54.000 -0.023 0.000 0.842 109 D CB -0.497 40.338 40.800 0.059 0.000 0.957 109 D HN 0.330 nan 8.370 nan 0.000 0.484 110 A N 0.828 123.633 122.820 -0.025 0.000 2.406 110 A HA 0.185 4.504 4.320 -0.002 0.000 0.243 110 A C 1.830 179.373 177.584 -0.067 0.000 1.082 110 A CA 0.053 52.068 52.037 -0.036 0.000 0.786 110 A CB 0.605 19.588 19.000 -0.028 0.000 1.029 110 A HN 0.054 nan 8.150 nan 0.000 0.495 111 V N -0.043 119.836 119.914 -0.058 0.000 2.427 111 V HA -0.032 4.087 4.120 -0.002 0.000 0.248 111 V C 1.159 177.162 176.094 -0.150 0.000 1.051 111 V CA 1.814 64.083 62.300 -0.051 0.000 1.048 111 V CB -0.814 31.015 31.823 0.008 0.000 0.666 111 V HN 0.756 nan 8.190 nan 0.000 0.456 112 R N 2.322 122.671 120.500 -0.253 0.000 2.265 112 R HA 0.408 4.746 4.340 -0.002 0.000 0.314 112 R C -2.454 173.642 176.300 -0.340 0.000 1.053 112 R CA -1.864 53.903 56.100 -0.555 0.000 0.931 112 R CB 1.220 31.258 30.300 -0.435 0.000 1.024 112 R HN 0.380 nan 8.270 nan 0.000 0.457 113 P HA 0.079 nan 4.420 nan 0.000 0.279 113 P C -1.264 176.019 177.300 -0.028 0.000 1.276 113 P CA -0.441 62.593 63.100 -0.110 0.000 0.801 113 P CB 0.626 32.299 31.700 -0.044 0.000 1.127 114 E N 0.700 120.953 120.200 0.089 0.000 2.129 114 E HA 0.258 4.607 4.350 -0.002 0.000 0.283 114 E C -0.725 176.016 176.600 0.234 0.000 1.080 114 E CA -0.375 56.135 56.400 0.182 0.000 0.867 114 E CB 0.006 29.859 29.700 0.255 0.000 1.056 114 E HN 0.195 nan 8.360 nan 0.000 0.404 115 I N 6.516 127.231 120.570 0.242 0.000 2.433 115 I HA 0.377 4.546 4.170 -0.002 0.000 0.292 115 I C -0.443 175.940 176.117 0.442 0.000 1.001 115 I CA -0.751 60.707 61.300 0.264 0.000 1.119 115 I CB 0.664 38.781 38.000 0.196 0.000 1.289 115 I HN 0.450 nan 8.210 nan 0.000 0.438 116 F N 4.513 124.670 119.950 0.346 0.000 2.613 116 F HA 0.595 5.121 4.527 -0.002 0.000 0.310 116 F C -1.092 174.759 175.800 0.084 0.000 1.085 116 F CA -1.417 56.729 58.000 0.244 0.000 0.945 116 F CB 1.277 40.349 39.000 0.121 0.000 1.298 116 F HN 0.239 nan 8.300 nan 0.000 0.455 117 F N 3.015 122.773 119.950 -0.320 0.000 2.484 117 F HA 0.374 4.900 4.527 -0.002 0.000 0.360 117 F C 0.872 176.519 175.800 -0.254 0.000 1.101 117 F CA 0.200 57.681 58.000 -0.866 0.000 1.251 117 F CB 1.237 39.690 39.000 -0.910 0.000 1.132 117 F HN 0.777 nan 8.300 nan 0.000 0.570 118 K N 4.187 123.983 120.400 -1.007 0.000 2.380 118 K HA 0.586 4.905 4.320 -0.002 0.000 0.200 118 K C -0.972 175.272 176.600 -0.594 0.000 1.201 118 K CA 0.753 56.753 56.287 -0.479 0.000 0.916 118 K CB 0.691 32.999 32.500 -0.319 0.000 1.187 118 K HN 0.642 nan 8.250 nan 0.000 0.498 119 A N -0.429 121.825 122.820 -0.943 0.000 2.601 119 A HA 0.582 4.900 4.320 -0.002 0.000 0.291 119 A C -1.081 176.269 177.584 -0.389 0.000 1.075 119 A CA -0.290 51.445 52.037 -0.504 0.000 0.671 119 A CB 0.810 19.647 19.000 -0.271 0.000 1.277 119 A HN 0.247 nan 8.150 nan 0.000 0.417 120 T N -1.763 112.739 114.554 -0.088 0.000 2.930 120 T HA 0.717 5.065 4.350 -0.002 0.000 0.290 120 T C -2.345 172.379 174.700 0.040 0.000 1.052 120 T CA -1.812 60.313 62.100 0.042 0.000 1.017 120 T CB 1.627 70.571 68.868 0.128 0.000 1.137 120 T HN 0.188 nan 8.240 nan 0.000 0.511 121 P HA -0.188 nan 4.420 nan 0.000 0.215 121 P C 1.579 178.925 177.300 0.077 0.000 1.163 121 P CA 1.438 64.591 63.100 0.089 0.000 0.894 121 P CB -0.150 31.605 31.700 0.091 0.000 0.791 122 N N -0.094 118.647 118.700 0.068 0.000 2.364 122 N HA -0.171 4.568 4.740 -0.002 0.000 0.183 122 N C 1.414 176.946 175.510 0.038 0.000 1.022 122 N CA 1.238 54.322 53.050 0.057 0.000 0.883 122 N CB -0.825 37.696 38.487 0.057 0.000 0.965 122 N HN 0.238 nan 8.380 nan 0.000 0.438 123 R N -0.623 119.892 120.500 0.025 0.000 2.297 123 R HA 0.213 4.552 4.340 -0.002 0.000 0.197 123 R C 0.113 176.396 176.300 -0.028 0.000 0.943 123 R CA -0.066 56.028 56.100 -0.011 0.000 1.038 123 R CB 0.127 30.405 30.300 -0.037 0.000 0.957 123 R HN 0.163 nan 8.270 nan 0.000 0.484 124 C N 1.052 120.362 119.300 0.016 0.000 2.364 124 C HA 0.582 5.041 4.460 -0.002 0.000 0.356 124 C C 0.694 175.676 174.990 -0.014 0.000 1.201 124 C CA -0.874 58.170 59.018 0.043 0.000 2.227 124 C CB 1.332 29.195 27.740 0.203 0.000 2.387 124 C HN 0.227 nan 8.230 nan 0.000 0.546 125 V N 0.414 120.287 119.914 -0.068 0.000 3.156 125 V HA 1.097 5.216 4.120 -0.002 0.000 0.311 125 V C -0.131 175.820 176.094 -0.238 0.000 1.208 125 V CA -0.088 62.137 62.300 -0.124 0.000 1.063 125 V CB 1.412 33.180 31.823 -0.091 0.000 1.098 125 V HN 1.098 nan 8.190 nan 0.000 0.452 126 G N -1.360 107.312 108.800 -0.214 0.000 3.022 126 G HA2 0.508 4.467 3.960 -0.002 0.000 0.284 126 G HA3 0.508 4.467 3.960 -0.002 0.000 0.284 126 G C -1.279 173.549 174.900 -0.119 0.000 1.375 126 G CA -0.918 44.048 45.100 -0.223 0.000 0.902 126 G HN 1.282 nan 8.290 nan 0.000 0.538 127 H N -0.550 118.438 119.070 -0.137 0.000 3.167 127 H HA 0.305 4.860 4.556 -0.002 0.000 0.306 127 H C 1.624 176.811 175.328 -0.235 0.000 0.965 127 H CA 2.518 58.512 56.048 -0.090 0.000 1.408 127 H CB 0.329 30.108 29.762 0.029 0.000 1.406 127 H HN 1.417 nan 8.280 nan 0.000 0.576 128 G N 3.382 111.668 108.800 -0.858 0.000 2.320 128 G HA2 -0.283 3.675 3.960 -0.002 0.000 0.242 128 G HA3 -0.283 3.675 3.960 -0.002 0.000 0.242 128 G C 0.320 174.778 174.900 -0.736 0.000 1.033 128 G CA 0.365 44.574 45.100 -1.485 0.000 0.620 128 G HN 0.659 nan 8.290 nan 0.000 0.517 129 E N 0.793 120.756 120.200 -0.394 0.000 2.349 129 E HA 0.609 4.957 4.350 -0.002 0.000 0.262 129 E C 0.455 176.932 176.600 -0.205 0.000 1.088 129 E CA -0.097 56.160 56.400 -0.237 0.000 0.899 129 E CB 1.167 30.778 29.700 -0.148 0.000 1.044 129 E HN 0.694 nan 8.360 nan 0.000 0.420 130 A N 2.163 124.901 122.820 -0.138 0.000 2.309 130 A HA 0.437 4.756 4.320 -0.002 0.000 0.298 130 A C 0.129 177.675 177.584 -0.064 0.000 1.165 130 A CA -0.594 51.383 52.037 -0.101 0.000 0.821 130 A CB -0.134 18.823 19.000 -0.072 0.000 1.102 130 A HN 0.602 nan 8.150 nan 0.000 0.500 131 I N -0.246 120.295 120.570 -0.049 0.000 2.834 131 I HA 0.753 4.922 4.170 -0.002 0.000 0.305 131 I C 0.293 176.427 176.117 0.028 0.000 1.008 131 I CA -0.714 60.577 61.300 -0.015 0.000 1.273 131 I CB 1.582 39.574 38.000 -0.014 0.000 1.432 131 I HN 0.573 nan 8.210 nan 0.000 0.557 132 A N 3.812 126.690 122.820 0.097 0.000 2.355 132 A HA 0.724 5.042 4.320 -0.002 0.000 0.317 132 A C -0.678 177.026 177.584 0.201 0.000 1.094 132 A CA -0.631 51.498 52.037 0.152 0.000 0.764 132 A CB 1.511 20.640 19.000 0.216 0.000 1.230 132 A HN 0.554 nan 8.150 nan 0.000 0.448 133 V N 3.154 123.109 119.914 0.068 0.000 2.407 133 V HA 0.296 4.415 4.120 -0.002 0.000 0.278 133 V C 0.645 176.665 176.094 -0.124 0.000 1.037 133 V CA -0.590 61.704 62.300 -0.010 0.000 0.900 133 V CB 1.042 32.857 31.823 -0.013 0.000 0.983 133 V HN 0.959 nan 8.190 nan 0.000 0.459 134 R N 2.554 122.863 120.500 -0.319 0.000 2.623 134 R HA 0.056 4.395 4.340 -0.002 0.000 0.271 134 R C 1.670 177.855 176.300 -0.192 0.000 1.043 134 R CA 0.525 56.395 56.100 -0.383 0.000 1.083 134 R CB 0.432 30.408 30.300 -0.540 0.000 0.974 134 R HN 0.959 nan 8.270 nan 0.000 0.436 135 S N 0.823 116.433 115.700 -0.150 0.000 2.400 135 S HA -0.172 4.296 4.470 -0.002 0.000 0.232 135 S C 0.904 175.453 174.600 -0.084 0.000 1.025 135 S CA 1.505 59.649 58.200 -0.093 0.000 0.993 135 S CB -0.138 63.017 63.200 -0.075 0.000 0.808 135 S HN 0.792 nan 8.310 nan 0.000 0.478 136 D N 0.537 120.873 120.400 -0.107 0.000 2.525 136 D HA 0.326 4.965 4.640 -0.002 0.000 0.229 136 D C -0.238 176.014 176.300 -0.081 0.000 1.202 136 D CA -0.329 53.618 54.000 -0.088 0.000 0.828 136 D CB -0.016 40.725 40.800 -0.098 0.000 1.008 136 D HN 0.251 nan 8.370 nan 0.000 0.493 137 S N -0.217 115.437 115.700 -0.077 0.000 2.552 137 S HA 0.322 4.791 4.470 -0.002 0.000 0.314 137 S C 0.205 174.810 174.600 0.008 0.000 1.099 137 S CA -0.512 57.664 58.200 -0.041 0.000 1.070 137 S CB 1.623 64.774 63.200 -0.083 0.000 0.998 137 S HN -0.067 nan 8.310 nan 0.000 0.474 138 E N 2.938 123.175 120.200 0.061 0.000 2.472 138 E HA 0.238 4.587 4.350 -0.002 0.000 0.196 138 E C -1.000 175.724 176.600 0.208 0.000 1.033 138 E CA 0.223 56.679 56.400 0.093 0.000 0.886 138 E CB 0.396 30.136 29.700 0.068 0.000 0.944 138 E HN 0.625 nan 8.360 nan 0.000 0.492 139 W N 0.633 121.921 121.300 -0.021 0.000 2.604 139 W HA 0.394 5.053 4.660 -0.003 0.000 0.302 139 W C -1.337 175.173 176.519 -0.014 0.000 1.013 139 W CA -0.755 56.582 57.345 -0.014 0.000 1.338 139 W CB 0.810 30.263 29.460 -0.011 0.000 1.233 139 W HN -0.386 nan 8.180 nan 0.000 0.390 140 T N 6.324 120.810 114.554 -0.113 0.000 2.812 140 T HA 0.620 4.968 4.350 -0.002 0.000 0.282 140 T C -0.569 173.990 174.700 -0.236 0.000 0.990 140 T CA -0.434 61.540 62.100 -0.212 0.000 0.960 140 T CB 1.045 69.871 68.868 -0.070 0.000 0.948 140 T HN 0.185 nan 8.240 nan 0.000 0.438 141 L N 5.218 126.239 121.223 -0.337 0.000 2.342 141 L HA 0.569 4.908 4.340 -0.002 0.000 0.271 141 L C -2.214 174.560 176.870 -0.159 0.000 1.008 141 L CA -2.657 52.025 54.840 -0.265 0.000 0.818 141 L CB 2.358 44.186 42.059 -0.385 0.000 1.296 141 L HN 0.351 nan 8.230 nan 0.000 0.427 142 P HA 0.185 nan 4.420 nan 0.000 0.287 142 P C -1.314 175.943 177.300 -0.072 0.000 1.281 142 P CA -0.408 62.654 63.100 -0.064 0.000 0.781 142 P CB 0.801 32.483 31.700 -0.029 0.000 0.903 143 E N 5.533 125.704 120.200 -0.048 0.000 2.063 143 E HA 0.258 4.607 4.350 -0.002 0.000 0.265 143 E C -2.133 174.470 176.600 0.005 0.000 0.919 143 E CA -2.197 54.182 56.400 -0.034 0.000 0.756 143 E CB 0.993 30.677 29.700 -0.026 0.000 1.120 143 E HN 0.396 nan 8.360 nan 0.000 0.414 144 P HA 0.099 nan 4.420 nan 0.000 0.282 144 P C -0.780 176.548 177.300 0.046 0.000 1.262 144 P CA 0.009 63.130 63.100 0.034 0.000 0.773 144 P CB 1.116 32.838 31.700 0.037 0.000 0.879 145 E N 1.436 121.679 120.200 0.072 0.000 2.413 145 E HA 0.417 4.766 4.350 -0.002 0.000 0.277 145 E C -1.157 175.504 176.600 0.102 0.000 0.958 145 E CA -1.179 55.282 56.400 0.103 0.000 0.779 145 E CB 1.679 31.443 29.700 0.107 0.000 1.278 145 E HN 0.222 nan 8.360 nan 0.000 0.456 146 L N 1.527 122.818 121.223 0.115 0.000 2.292 146 L HA 0.645 4.984 4.340 -0.002 0.000 0.284 146 L C -1.015 175.911 176.870 0.093 0.000 1.065 146 L CA 0.035 54.935 54.840 0.101 0.000 0.806 146 L CB 0.911 43.015 42.059 0.076 0.000 1.175 146 L HN 0.680 nan 8.230 nan 0.000 0.431 147 A N 4.795 127.669 122.820 0.090 0.000 2.374 147 A HA 0.791 5.110 4.320 -0.002 0.000 0.317 147 A C -1.103 176.486 177.584 0.008 0.000 1.094 147 A CA -0.348 51.704 52.037 0.026 0.000 0.765 147 A CB 1.698 20.680 19.000 -0.030 0.000 1.268 147 A HN 0.925 nan 8.150 nan 0.000 0.438 148 V N 0.120 119.985 119.914 -0.082 0.000 2.513 148 V HA 0.770 4.888 4.120 -0.002 0.000 0.299 148 V C -0.196 175.778 176.094 -0.199 0.000 1.035 148 V CA -0.814 61.360 62.300 -0.210 0.000 0.889 148 V CB 1.095 32.758 31.823 -0.266 0.000 0.988 148 V HN 0.623 nan 8.190 nan 0.000 0.440 149 V N 5.350 125.133 119.914 -0.219 0.000 2.465 149 V HA 0.492 4.610 4.120 -0.002 0.000 0.279 149 V C -0.044 175.953 176.094 -0.161 0.000 1.045 149 V CA -0.242 61.955 62.300 -0.173 0.000 0.938 149 V CB 0.998 32.737 31.823 -0.140 0.000 0.986 149 V HN 0.707 nan 8.190 nan 0.000 0.467 150 L N 4.242 125.390 121.223 -0.125 0.000 2.319 150 L HA 0.623 4.962 4.340 -0.002 0.000 0.267 150 L C -0.065 176.758 176.870 -0.078 0.000 1.011 150 L CA -0.479 54.297 54.840 -0.108 0.000 0.818 150 L CB 1.869 43.863 42.059 -0.108 0.000 1.316 150 L HN 0.845 nan 8.230 nan 0.000 0.432 151 D N -1.157 119.202 120.400 -0.068 0.000 2.478 151 D HA 0.183 4.822 4.640 -0.002 0.000 0.263 151 D C 0.875 177.143 176.300 -0.053 0.000 1.153 151 D CA -0.066 53.904 54.000 -0.050 0.000 1.038 151 D CB 0.609 41.385 40.800 -0.040 0.000 1.120 151 D HN 0.437 nan 8.370 nan 0.000 0.564 152 S N -0.771 114.904 115.700 -0.041 0.000 2.507 152 S HA -0.140 4.329 4.470 -0.002 0.000 0.235 152 S C 0.831 175.399 174.600 -0.054 0.000 0.988 152 S CA 0.669 58.842 58.200 -0.044 0.000 0.944 152 S CB -0.902 62.280 63.200 -0.029 0.000 0.762 152 S HN 0.555 nan 8.310 nan 0.000 0.526 153 N N 0.711 119.380 118.700 -0.052 0.000 2.353 153 N HA 0.347 5.085 4.740 -0.002 0.000 0.185 153 N C 1.010 176.480 175.510 -0.067 0.000 1.098 153 N CA 0.356 53.372 53.050 -0.056 0.000 0.872 153 N CB 0.326 38.786 38.487 -0.045 0.000 0.970 153 N HN 0.565 nan 8.380 nan 0.000 0.467 154 G N 1.244 109.999 108.800 -0.075 0.000 2.144 154 G HA2 -0.282 3.677 3.960 -0.002 0.000 0.218 154 G HA3 -0.282 3.677 3.960 -0.002 0.000 0.218 154 G C -0.041 174.813 174.900 -0.076 0.000 0.988 154 G CA -0.391 44.658 45.100 -0.085 0.000 0.659 154 G HN 0.268 nan 8.290 nan 0.000 0.522 155 K N 0.725 121.085 120.400 -0.068 0.000 2.339 155 K HA 0.481 4.799 4.320 -0.002 0.000 0.286 155 K C 0.766 177.314 176.600 -0.087 0.000 1.050 155 K CA -0.747 55.502 56.287 -0.062 0.000 0.956 155 K CB 0.154 32.626 32.500 -0.046 0.000 0.990 155 K HN 0.231 nan 8.250 nan 0.000 0.475 156 I N 7.173 127.680 120.570 -0.105 0.000 2.573 156 I HA -0.094 4.075 4.170 -0.002 0.000 0.295 156 I C 1.070 177.084 176.117 -0.172 0.000 1.141 156 I CA 0.151 61.339 61.300 -0.187 0.000 1.364 156 I CB 0.233 38.083 38.000 -0.249 0.000 1.447 156 I HN 0.610 nan 8.210 nan 0.000 0.571 157 L N 6.106 127.237 121.223 -0.154 0.000 2.478 157 L HA 0.261 4.600 4.340 -0.002 0.000 0.223 157 L C 1.087 177.886 176.870 -0.118 0.000 1.140 157 L CA 0.068 54.851 54.840 -0.096 0.000 0.842 157 L CB -0.526 41.492 42.059 -0.068 0.000 0.953 157 L HN 0.812 nan 8.230 nan 0.000 0.452 158 G N -1.950 106.702 108.800 -0.246 0.000 2.316 158 G HA2 0.306 4.264 3.960 -0.002 0.000 0.296 158 G HA3 0.306 4.264 3.960 -0.002 0.000 0.296 158 G C -2.064 172.603 174.900 -0.389 0.000 1.399 158 G CA -0.741 44.225 45.100 -0.224 0.000 0.833 158 G HN -0.212 nan 8.290 nan 0.000 0.565 159 Y N -0.803 119.485 120.300 -0.020 0.000 2.549 159 Y HA 0.864 5.413 4.550 -0.002 0.000 0.339 159 Y C 0.746 176.649 175.900 0.006 0.000 1.053 159 Y CA -0.386 57.703 58.100 -0.018 0.000 1.105 159 Y CB 2.881 41.328 38.460 -0.022 0.000 1.258 159 Y HN 0.764 nan 8.280 nan 0.000 0.478 160 T N 1.277 115.941 114.554 0.183 0.000 2.769 160 T HA 0.551 4.900 4.350 -0.002 0.000 0.306 160 T C -1.599 173.189 174.700 0.146 0.000 1.400 160 T CA -0.654 61.541 62.100 0.157 0.000 1.007 160 T CB 0.777 69.749 68.868 0.172 0.000 1.392 160 T HN 0.459 nan 8.240 nan 0.000 0.500 161 I N 2.944 123.608 120.570 0.155 0.000 2.371 161 I HA 0.479 4.647 4.170 -0.002 0.000 0.290 161 I C 0.157 176.377 176.117 0.172 0.000 1.028 161 I CA -0.281 61.102 61.300 0.139 0.000 1.345 161 I CB 1.207 39.282 38.000 0.124 0.000 1.407 161 I HN 0.531 nan 8.210 nan 0.000 0.501 162 M N 5.959 125.640 119.600 0.135 0.000 2.465 162 M HA 0.397 4.876 4.480 -0.002 0.000 0.316 162 M C -1.527 174.832 176.300 0.098 0.000 1.121 162 M CA -0.570 54.815 55.300 0.141 0.000 0.934 162 M CB 1.978 34.629 32.600 0.086 0.000 1.692 162 M HN 0.397 nan 8.290 nan 0.000 0.444 163 D N 2.877 123.331 120.400 0.090 0.000 2.454 163 D HA 0.167 4.806 4.640 -0.002 0.000 0.225 163 D C -1.389 174.929 176.300 0.030 0.000 1.081 163 D CA -0.072 53.958 54.000 0.050 0.000 0.864 163 D CB 0.923 41.745 40.800 0.037 0.000 1.040 163 D HN 0.558 nan 8.370 nan 0.000 0.517 164 D N 3.971 124.388 120.400 0.029 0.000 2.483 164 D HA 0.069 4.707 4.640 -0.002 0.000 0.220 164 D C -0.457 175.840 176.300 -0.005 0.000 1.173 164 D CA -0.406 53.609 54.000 0.026 0.000 0.964 164 D CB 0.315 41.163 40.800 0.081 0.000 1.046 164 D HN 0.019 nan 8.370 nan 0.000 0.517 165 V N 3.148 123.042 119.914 -0.032 0.000 2.479 165 V HA 0.211 4.329 4.120 -0.002 0.000 0.281 165 V C 0.500 176.595 176.094 0.001 0.000 1.031 165 V CA -0.136 62.150 62.300 -0.024 0.000 1.038 165 V CB 0.892 32.710 31.823 -0.008 0.000 0.981 165 V HN 0.454 nan 8.190 nan 0.000 0.478 166 S N 3.528 119.209 115.700 -0.032 0.000 2.502 166 S HA 0.662 5.131 4.470 -0.002 0.000 0.304 166 S C 0.204 174.742 174.600 -0.103 0.000 1.097 166 S CA -0.487 57.682 58.200 -0.053 0.000 1.045 166 S CB 1.800 64.917 63.200 -0.138 0.000 1.019 166 S HN 0.992 nan 8.310 nan 0.000 0.481 167 A N 3.483 126.279 122.820 -0.040 0.000 2.805 167 A HA 0.265 4.584 4.320 -0.002 0.000 0.301 167 A C 1.401 178.899 177.584 -0.143 0.000 1.557 167 A CA -0.392 51.585 52.037 -0.100 0.000 1.254 167 A CB -0.125 18.829 19.000 -0.078 0.000 1.114 167 A HN 0.691 nan 8.150 nan 0.000 0.553 168 R N 1.644 121.942 120.500 -0.335 0.000 2.092 168 R HA -0.138 4.201 4.340 -0.002 0.000 0.231 168 R C 1.315 177.592 176.300 -0.039 0.000 1.119 168 R CA 1.653 57.498 56.100 -0.424 0.000 0.970 168 R CB -0.401 29.117 30.300 -1.304 0.000 0.864 168 R HN 0.884 nan 8.270 nan 0.000 0.440 169 D N 1.086 121.587 120.400 0.168 0.000 2.106 169 D HA -0.203 4.436 4.640 -0.002 0.000 0.191 169 D C 2.077 178.481 176.300 0.173 0.000 0.997 169 D CA 1.178 55.355 54.000 0.295 0.000 0.834 169 D CB -0.860 40.102 40.800 0.270 0.000 0.956 169 D HN 0.205 nan 8.370 nan 0.000 0.448 170 L N 0.263 121.546 121.223 0.100 0.000 2.079 170 L HA -0.135 4.203 4.340 -0.002 0.000 0.210 170 L C 2.798 179.787 176.870 0.199 0.000 1.081 170 L CA 1.564 56.471 54.840 0.113 0.000 0.752 170 L CB -0.638 41.434 42.059 0.023 0.000 0.896 170 L HN 0.142 nan 8.230 nan 0.000 0.433 171 E N 0.637 120.910 120.200 0.122 0.000 2.047 171 E HA -0.224 4.124 4.350 -0.002 0.000 0.191 171 E C 2.268 178.960 176.600 0.154 0.000 0.987 171 E CA 1.189 57.659 56.400 0.117 0.000 0.799 171 E CB 0.016 29.743 29.700 0.045 0.000 0.752 171 E HN 0.431 nan 8.360 nan 0.000 0.449 172 A N 1.160 124.087 122.820 0.177 0.000 1.933 172 A HA -0.229 4.090 4.320 -0.002 0.000 0.218 172 A C 1.921 179.596 177.584 0.151 0.000 1.175 172 A CA 1.660 53.813 52.037 0.194 0.000 0.628 172 A CB -0.538 18.610 19.000 0.247 0.000 0.814 172 A HN 0.351 nan 8.150 nan 0.000 0.444 173 E N -0.871 119.434 120.200 0.175 0.000 2.085 173 E HA -0.134 4.215 4.350 -0.002 0.000 0.194 173 E C 0.232 176.876 176.600 0.074 0.000 0.994 173 E CA 0.955 57.458 56.400 0.173 0.000 0.801 173 E CB 0.012 29.889 29.700 0.295 0.000 0.743 173 E HN 0.523 nan 8.360 nan 0.000 0.453 174 N N -1.846 116.857 118.700 0.004 0.000 2.521 174 N HA 0.042 4.781 4.740 -0.002 0.000 0.269 174 N C -2.498 172.899 175.510 -0.190 0.000 1.079 174 N CA -1.218 51.681 53.050 -0.251 0.000 0.980 174 N CB 1.751 39.773 38.487 -0.775 0.000 1.667 174 N HN -0.295 nan 8.380 nan 0.000 0.498 175 P HA -0.060 nan 4.420 nan 0.000 0.219 175 P C 1.377 178.615 177.300 -0.105 0.000 1.146 175 P CA 0.863 63.905 63.100 -0.097 0.000 0.808 175 P CB 0.537 32.158 31.700 -0.132 0.000 0.779 176 L N -2.302 118.799 121.223 -0.204 0.000 2.551 176 L HA -0.079 4.260 4.340 -0.002 0.000 0.228 176 L C 1.514 178.356 176.870 -0.046 0.000 1.153 176 L CA 0.793 55.537 54.840 -0.160 0.000 0.851 176 L CB -0.873 41.056 42.059 -0.218 0.000 0.959 176 L HN -0.041 nan 8.230 nan 0.000 0.451 177 Y N -1.249 119.051 120.300 0.001 0.000 2.493 177 Y HA 0.053 4.601 4.550 -0.002 0.000 0.275 177 Y C 1.614 177.509 175.900 -0.008 0.000 1.183 177 Y CA -0.734 57.367 58.100 0.002 0.000 1.258 177 Y CB -0.359 38.103 38.460 0.004 0.000 1.108 177 Y HN 0.056 nan 8.280 nan 0.000 0.521 178 L N 1.582 122.862 121.223 0.095 0.000 2.027 178 L HA -0.032 4.307 4.340 -0.002 0.000 0.206 178 L C -0.714 176.158 176.870 0.002 0.000 1.074 178 L CA 1.797 56.641 54.840 0.005 0.000 0.745 178 L CB -1.312 40.707 42.059 -0.068 0.000 0.898 178 L HN -0.018 nan 8.230 nan 0.000 0.433 179 P HA -0.210 nan 4.420 nan 0.000 0.215 179 P C 1.405 178.763 177.300 0.097 0.000 1.157 179 P CA 1.609 64.755 63.100 0.077 0.000 0.868 179 P CB -0.106 31.651 31.700 0.094 0.000 0.788 180 Q N -0.384 119.475 119.800 0.100 0.000 2.170 180 Q HA -0.117 4.222 4.340 -0.002 0.000 0.203 180 Q C 2.243 178.301 176.000 0.097 0.000 0.976 180 Q CA 1.917 57.772 55.803 0.086 0.000 0.858 180 Q CB -0.654 28.105 28.738 0.036 0.000 0.907 180 Q HN 0.361 nan 8.270 nan 0.000 0.433 181 S N -0.028 115.721 115.700 0.081 0.000 2.453 181 S HA -0.010 4.458 4.470 -0.002 0.000 0.231 181 S C 1.688 176.383 174.600 0.159 0.000 1.005 181 S CA 0.528 58.773 58.200 0.074 0.000 0.949 181 S CB 0.179 63.392 63.200 0.022 0.000 0.774 181 S HN 0.131 nan 8.310 nan 0.000 0.510 182 K N 0.579 121.052 120.400 0.121 0.000 2.329 182 K HA 0.408 4.726 4.320 -0.002 0.000 0.198 182 K C 0.278 176.891 176.600 0.023 0.000 1.085 182 K CA 0.339 56.664 56.287 0.064 0.000 0.961 182 K CB 0.214 32.707 32.500 -0.011 0.000 0.971 182 K HN 0.427 nan 8.250 nan 0.000 0.502 183 I N 2.580 123.216 120.570 0.110 0.000 2.337 183 I HA 0.221 4.389 4.170 -0.002 0.000 0.285 183 I C -0.799 175.413 176.117 0.159 0.000 1.041 183 I CA -0.929 60.398 61.300 0.044 0.000 1.199 183 I CB 0.393 38.454 38.000 0.102 0.000 1.370 183 I HN 0.053 nan 8.210 nan 0.000 0.470 184 Y N 3.871 124.176 120.300 0.008 0.000 2.788 184 Y HA 0.746 5.294 4.550 -0.002 0.000 0.335 184 Y C -0.672 175.231 175.900 0.005 0.000 1.287 184 Y CA -1.849 56.255 58.100 0.007 0.000 1.068 184 Y CB 0.625 39.083 38.460 -0.003 0.000 1.340 184 Y HN 0.355 nan 8.280 nan 0.000 0.449 185 A N 1.094 124.042 122.820 0.212 0.000 2.484 185 A HA 0.462 4.781 4.320 -0.002 0.000 0.268 185 A C 1.291 178.931 177.584 0.093 0.000 1.114 185 A CA 0.680 52.779 52.037 0.104 0.000 0.780 185 A CB -1.526 17.538 19.000 0.106 0.000 1.061 185 A HN 2.345 nan 8.150 nan 0.000 0.505 186 G N 0.896 109.674 108.800 -0.037 0.000 2.160 186 G HA2 -0.288 3.670 3.960 -0.002 0.000 0.244 186 G HA3 -0.288 3.670 3.960 -0.002 0.000 0.244 186 G C 0.867 175.664 174.900 -0.172 0.000 1.022 186 G CA 0.761 45.832 45.100 -0.049 0.000 0.741 186 G HN 2.187 nan 8.290 nan 0.000 0.508 187 C N -1.490 117.511 119.300 -0.499 0.000 2.697 187 C HA 0.717 5.175 4.460 -0.002 0.000 0.267 187 C C 1.179 175.964 174.990 -0.340 0.000 1.278 187 C CA -0.752 57.778 59.018 -0.813 0.000 1.708 187 C CB -1.272 25.575 27.740 -1.490 0.000 1.860 187 C HN 1.355 nan 8.230 nan 0.000 0.589 188 C N 1.552 120.740 119.300 -0.186 0.000 2.931 188 C HA 0.767 5.226 4.460 -0.002 0.000 0.370 188 C C -0.418 174.579 174.990 0.013 0.000 1.071 188 C CA 0.602 59.580 59.018 -0.067 0.000 1.266 188 C CB 0.582 28.281 27.740 -0.068 0.000 1.691 188 C HN 0.941 nan 8.230 nan 0.000 0.511 189 A N 4.579 127.438 122.820 0.064 0.000 2.475 189 A HA 1.026 5.345 4.320 -0.002 0.000 0.301 189 A C -1.072 176.627 177.584 0.192 0.000 1.059 189 A CA -0.423 51.647 52.037 0.054 0.000 0.710 189 A CB 1.138 20.130 19.000 -0.014 0.000 1.288 189 A HN 1.877 nan 8.150 nan 0.000 0.408 190 F N -0.617 119.337 119.950 0.007 0.000 2.711 190 F HA 0.906 5.432 4.527 -0.001 0.000 0.313 190 F C 0.251 176.082 175.800 0.053 0.000 1.141 190 F CA -0.203 57.813 58.000 0.027 0.000 0.941 190 F CB 0.935 39.942 39.000 0.011 0.000 1.349 190 F HN 1.929 nan 8.300 nan 0.000 0.464 191 G N 0.483 109.416 108.800 0.221 0.000 2.306 191 G HA2 0.089 4.048 3.960 -0.002 0.000 0.262 191 G HA3 0.089 4.048 3.960 -0.002 0.000 0.262 191 G C -2.903 172.075 174.900 0.129 0.000 1.263 191 G CA -0.285 44.889 45.100 0.124 0.000 1.088 191 G HN 0.644 nan 8.290 nan 0.000 0.489 192 P HA 0.192 nan 4.420 nan 0.000 0.233 192 P C 0.827 178.187 177.300 0.100 0.000 1.167 192 P CA 1.845 64.947 63.100 0.003 0.000 0.770 192 P CB 0.038 31.556 31.700 -0.304 0.000 0.837 193 V N -3.628 116.369 119.914 0.138 0.000 3.141 193 V HA 0.590 4.709 4.120 -0.002 0.000 0.312 193 V C -0.658 175.533 176.094 0.163 0.000 1.157 193 V CA -1.630 60.778 62.300 0.180 0.000 1.041 193 V CB 2.290 34.213 31.823 0.167 0.000 1.071 193 V HN -0.292 nan 8.190 nan 0.000 0.441 194 I N 2.727 123.379 120.570 0.137 0.000 2.362 194 I HA 0.540 4.708 4.170 -0.002 0.000 0.289 194 I C -0.087 176.061 176.117 0.051 0.000 0.994 194 I CA -0.991 60.369 61.300 0.100 0.000 1.158 194 I CB 1.821 39.866 38.000 0.075 0.000 1.315 194 I HN 0.754 nan 8.210 nan 0.000 0.451 195 V N 2.749 122.704 119.914 0.069 0.000 2.509 195 V HA 0.545 4.663 4.120 -0.002 0.000 0.284 195 V C 0.544 176.661 176.094 0.039 0.000 1.047 195 V CA -0.427 61.899 62.300 0.044 0.000 0.952 195 V CB 1.070 32.939 31.823 0.077 0.000 0.988 195 V HN 0.823 nan 8.190 nan 0.000 0.469 196 T N 1.595 116.121 114.554 -0.046 0.000 2.860 196 T HA 0.158 4.506 4.350 -0.002 0.000 0.299 196 T C 1.294 176.062 174.700 0.113 0.000 1.045 196 T CA 0.486 62.563 62.100 -0.038 0.000 1.071 196 T CB 1.044 69.768 68.868 -0.240 0.000 0.985 196 T HN 0.865 nan 8.240 nan 0.000 0.537 197 S N 1.175 116.959 115.700 0.140 0.000 2.380 197 S HA -0.201 4.268 4.470 -0.002 0.000 0.229 197 S C 1.743 176.469 174.600 0.211 0.000 1.043 197 S CA 1.960 60.292 58.200 0.220 0.000 1.038 197 S CB -0.887 62.396 63.200 0.138 0.000 0.872 197 S HN 0.989 nan 8.310 nan 0.000 0.456 198 D N 0.568 121.077 120.400 0.181 0.000 2.264 198 D HA -0.100 4.538 4.640 -0.002 0.000 0.208 198 D C 1.533 177.896 176.300 0.104 0.000 0.966 198 D CA 0.737 54.823 54.000 0.144 0.000 0.864 198 D CB -0.543 40.361 40.800 0.172 0.000 0.933 198 D HN 0.361 nan 8.370 nan 0.000 0.499 199 E N -0.195 120.063 120.200 0.095 0.000 2.347 199 E HA 0.062 4.410 4.350 -0.002 0.000 0.196 199 E C 0.458 177.072 176.600 0.024 0.000 1.008 199 E CA 0.364 56.797 56.400 0.054 0.000 0.852 199 E CB 0.537 30.262 29.700 0.042 0.000 0.783 199 E HN 0.480 nan 8.360 nan 0.000 0.505 200 I N 1.599 122.179 120.570 0.017 0.000 2.439 200 I HA 0.083 4.251 4.170 -0.002 0.000 0.283 200 I C 1.042 177.128 176.117 -0.052 0.000 1.023 200 I CA -0.463 60.787 61.300 -0.084 0.000 1.100 200 I CB 1.614 39.430 38.000 -0.306 0.000 1.238 200 I HN -0.287 nan 8.210 nan 0.000 0.445 201 K N 2.986 123.366 120.400 -0.033 0.000 1.991 201 K HA 0.009 4.328 4.320 -0.002 0.000 0.207 201 K C 0.728 177.324 176.600 -0.007 0.000 1.045 201 K CA 1.217 57.503 56.287 -0.001 0.000 0.937 201 K CB -0.106 32.398 32.500 0.007 0.000 0.720 201 K HN 0.408 nan 8.250 nan 0.000 0.438 202 N N 1.073 119.756 118.700 -0.029 0.000 2.518 202 N HA 0.130 4.869 4.740 -0.002 0.000 0.254 202 N C -2.182 173.271 175.510 -0.095 0.000 0.979 202 N CA -1.975 51.073 53.050 -0.003 0.000 0.930 202 N CB 1.656 40.167 38.487 0.040 0.000 1.152 202 N HN -0.164 nan 8.380 nan 0.000 0.505 203 P HA -0.052 nan 4.420 nan 0.000 0.223 203 P C 0.106 177.168 177.300 -0.397 0.000 1.151 203 P CA 0.972 63.810 63.100 -0.436 0.000 0.787 203 P CB 0.035 31.385 31.700 -0.584 0.000 0.788 204 Y N -0.306 119.962 120.300 -0.053 0.000 2.775 204 Y HA 0.328 4.877 4.550 -0.002 0.000 0.349 204 Y C 1.473 177.365 175.900 -0.013 0.000 1.094 204 Y CA 0.002 58.085 58.100 -0.028 0.000 1.467 204 Y CB -0.151 38.295 38.460 -0.024 0.000 1.272 204 Y HN -0.070 nan 8.280 nan 0.000 0.515 205 S N 0.395 116.128 115.700 0.056 0.000 3.041 205 S HA 0.399 4.868 4.470 -0.002 0.000 0.250 205 S C -0.787 173.820 174.600 0.012 0.000 0.898 205 S CA -0.328 57.899 58.200 0.045 0.000 1.100 205 S CB -0.469 62.753 63.200 0.037 0.000 1.149 205 S HN 0.270 nan 8.310 nan 0.000 0.540 206 L N 1.230 122.456 121.223 0.005 0.000 2.342 206 L HA 0.655 4.993 4.340 -0.002 0.000 0.271 206 L C -0.894 175.992 176.870 0.026 0.000 1.008 206 L CA -0.992 53.844 54.840 -0.007 0.000 0.818 206 L CB 1.582 43.611 42.059 -0.050 0.000 1.296 206 L HN 0.092 nan 8.230 nan 0.000 0.427 207 D N 3.496 123.908 120.400 0.021 0.000 2.428 207 D HA 0.369 5.008 4.640 -0.002 0.000 0.221 207 D C -0.105 176.213 176.300 0.030 0.000 1.123 207 D CA -0.007 54.010 54.000 0.029 0.000 0.869 207 D CB 1.249 42.060 40.800 0.019 0.000 1.032 207 D HN 0.250 nan 8.370 nan 0.000 0.506 208 I N 1.831 122.425 120.570 0.040 0.000 2.396 208 I HA 0.096 4.265 4.170 -0.002 0.000 0.289 208 I C 0.482 176.614 176.117 0.025 0.000 1.056 208 I CA 0.280 61.602 61.300 0.037 0.000 1.365 208 I CB 0.711 38.737 38.000 0.043 0.000 1.407 208 I HN 0.003 nan 8.210 nan 0.000 0.509 209 T N 7.427 121.999 114.554 0.031 0.000 2.841 209 T HA 0.462 4.811 4.350 -0.002 0.000 0.285 209 T C -0.700 174.031 174.700 0.052 0.000 0.991 209 T CA -0.441 61.675 62.100 0.028 0.000 0.966 209 T CB 1.595 70.473 68.868 0.016 0.000 0.962 209 T HN 0.247 nan 8.240 nan 0.000 0.438 210 L N 3.835 125.105 121.223 0.078 0.000 2.296 210 L HA 0.681 5.019 4.340 -0.002 0.000 0.286 210 L C -0.739 176.226 176.870 0.157 0.000 1.023 210 L CA -0.182 54.739 54.840 0.135 0.000 0.812 210 L CB 0.678 42.855 42.059 0.197 0.000 1.223 210 L HN 0.485 nan 8.230 nan 0.000 0.421 211 K N 6.068 126.552 120.400 0.141 0.000 2.316 211 K HA 0.690 5.009 4.320 -0.002 0.000 0.251 211 K C -1.368 175.340 176.600 0.181 0.000 0.934 211 K CA -0.548 55.824 56.287 0.142 0.000 0.802 211 K CB 2.386 34.931 32.500 0.076 0.000 1.171 211 K HN 0.551 nan 8.250 nan 0.000 0.426 212 I N 2.189 122.898 120.570 0.231 0.000 2.447 212 I HA 0.275 4.444 4.170 -0.002 0.000 0.287 212 I C -0.872 175.383 176.117 0.230 0.000 1.023 212 I CA -1.205 60.231 61.300 0.227 0.000 1.083 212 I CB 1.997 40.169 38.000 0.287 0.000 1.245 212 I HN 0.171 nan 8.210 nan 0.000 0.434 213 V N 6.482 126.492 119.914 0.160 0.000 2.347 213 V HA 0.451 4.569 4.120 -0.002 0.000 0.280 213 V C 0.018 176.171 176.094 0.097 0.000 1.021 213 V CA -0.571 61.808 62.300 0.131 0.000 0.847 213 V CB 1.565 33.438 31.823 0.083 0.000 0.990 213 V HN 0.660 nan 8.190 nan 0.000 0.444 214 R N 3.492 124.045 120.500 0.089 0.000 2.360 214 R HA 0.408 4.747 4.340 -0.002 0.000 0.318 214 R C -0.009 176.283 176.300 -0.013 0.000 0.950 214 R CA -0.357 55.733 56.100 -0.017 0.000 0.837 214 R CB 0.604 30.794 30.300 -0.182 0.000 1.165 214 R HN 0.863 nan 8.270 nan 0.000 0.458 215 E N 2.869 123.059 120.200 -0.018 0.000 2.297 215 E HA -0.275 4.074 4.350 -0.002 0.000 0.228 215 E C 0.562 177.167 176.600 0.008 0.000 1.213 215 E CA 0.622 57.015 56.400 -0.011 0.000 0.712 215 E CB -1.173 28.512 29.700 -0.025 0.000 1.202 215 E HN 1.198 nan 8.360 nan 0.000 0.376 216 G N 0.159 108.970 108.800 0.019 0.000 2.267 216 G HA2 -0.406 3.553 3.960 -0.002 0.000 0.257 216 G HA3 -0.406 3.553 3.960 -0.002 0.000 0.257 216 G C 0.368 175.290 174.900 0.036 0.000 0.998 216 G CA 0.551 45.666 45.100 0.024 0.000 0.620 216 G HN 0.371 nan 8.290 nan 0.000 0.529 217 R N 0.919 121.449 120.500 0.049 0.000 2.428 217 R HA 0.530 4.868 4.340 -0.002 0.000 0.294 217 R C -0.090 176.276 176.300 0.109 0.000 1.000 217 R CA -0.398 55.743 56.100 0.069 0.000 0.960 217 R CB 1.296 31.639 30.300 0.072 0.000 1.076 217 R HN 0.256 nan 8.270 nan 0.000 0.475 218 V N 7.331 127.305 119.914 0.100 0.000 2.341 218 V HA 0.018 4.137 4.120 -0.002 0.000 0.248 218 V C 1.349 177.549 176.094 0.177 0.000 1.107 218 V CA 0.099 62.468 62.300 0.116 0.000 1.069 218 V CB -0.727 31.127 31.823 0.052 0.000 1.177 218 V HN 0.784 nan 8.190 nan 0.000 0.492 219 F N 4.950 124.947 119.950 0.078 0.000 2.365 219 F HA 0.124 4.649 4.527 -0.002 0.000 0.300 219 F C 0.602 176.523 175.800 0.201 0.000 1.090 219 F CA 0.714 58.779 58.000 0.110 0.000 1.408 219 F CB 0.316 39.377 39.000 0.101 0.000 1.060 219 F HN 0.420 nan 8.300 nan 0.000 0.534 220 F N 0.340 120.238 119.950 -0.087 0.000 2.665 220 F HA 0.415 4.940 4.527 -0.002 0.000 0.308 220 F C -1.118 174.646 175.800 -0.059 0.000 1.112 220 F CA -0.798 57.101 58.000 -0.169 0.000 0.972 220 F CB 1.153 40.020 39.000 -0.221 0.000 1.295 220 F HN -0.153 nan 8.300 nan 0.000 0.440 221 E N 2.540 122.150 120.200 -0.984 0.000 2.433 221 E HA 0.750 5.098 4.350 -0.002 0.000 0.278 221 E C -1.412 174.619 176.600 -0.949 0.000 0.976 221 E CA -0.997 55.002 56.400 -0.669 0.000 0.793 221 E CB 2.573 32.087 29.700 -0.309 0.000 1.311 221 E HN 1.199 nan 8.360 nan 0.000 0.460 222 G N 1.126 109.675 108.800 -0.419 0.000 2.238 222 G HA2 0.361 4.319 3.960 -0.002 0.000 0.276 222 G HA3 0.361 4.319 3.960 -0.002 0.000 0.276 222 G C -1.178 173.680 174.900 -0.069 0.000 1.744 222 G CA -0.143 44.806 45.100 -0.252 0.000 0.912 222 G HN 0.623 nan 8.290 nan 0.000 0.744 223 S N -0.533 115.135 115.700 -0.053 0.000 2.677 223 S HA 0.921 5.390 4.470 -0.002 0.000 0.304 223 S C -0.849 173.739 174.600 -0.020 0.000 1.108 223 S CA -0.550 57.637 58.200 -0.021 0.000 0.944 223 S CB 2.429 65.620 63.200 -0.016 0.000 1.127 223 S HN 2.151 nan 8.310 nan 0.000 0.511 224 V N 0.898 120.806 119.914 -0.010 0.000 3.178 224 V HA 0.552 4.671 4.120 -0.002 0.000 0.302 224 V C -1.642 174.483 176.094 0.052 0.000 1.262 224 V CA -0.846 61.455 62.300 0.001 0.000 1.030 224 V CB 2.193 33.972 31.823 -0.074 0.000 1.074 224 V HN 1.094 nan 8.190 nan 0.000 0.438 225 N N 1.434 120.192 118.700 0.097 0.000 2.456 225 N HA 0.289 5.028 4.740 -0.002 0.000 0.296 225 N C 0.847 176.491 175.510 0.223 0.000 1.102 225 N CA 0.381 53.505 53.050 0.123 0.000 0.924 225 N CB 2.256 40.797 38.487 0.090 0.000 1.186 225 N HN 0.895 nan 8.380 nan 0.000 0.492 226 T N -0.576 114.091 114.554 0.188 0.000 3.163 226 T HA -0.108 4.241 4.350 -0.002 0.000 0.260 226 T C 1.227 176.040 174.700 0.189 0.000 1.156 226 T CA 0.666 62.885 62.100 0.198 0.000 1.072 226 T CB -0.481 68.422 68.868 0.059 0.000 0.937 226 T HN 0.671 nan 8.240 nan 0.000 0.528 227 N N 1.710 120.515 118.700 0.174 0.000 2.381 227 N HA -0.086 4.653 4.740 -0.002 0.000 0.182 227 N C 1.483 177.069 175.510 0.125 0.000 1.025 227 N CA 0.569 53.708 53.050 0.148 0.000 0.888 227 N CB -0.284 38.265 38.487 0.104 0.000 0.965 227 N HN 0.196 nan 8.380 nan 0.000 0.438 228 K N -0.136 120.371 120.400 0.178 0.000 2.486 228 K HA 0.050 4.369 4.320 -0.002 0.000 0.194 228 K C 0.365 177.033 176.600 0.114 0.000 1.033 228 K CA -0.050 56.359 56.287 0.204 0.000 1.004 228 K CB -0.153 32.542 32.500 0.326 0.000 0.798 228 K HN 0.424 nan 8.250 nan 0.000 0.495 229 M N 1.957 121.493 119.600 -0.107 0.000 2.194 229 M HA 0.019 4.497 4.480 -0.002 0.000 0.347 229 M C 0.671 176.917 176.300 -0.091 0.000 1.439 229 M CA 0.116 55.180 55.300 -0.394 0.000 1.131 229 M CB 0.519 32.864 32.600 -0.426 0.000 1.733 229 M HN -0.161 nan 8.290 nan 0.000 0.467 230 R N 2.533 123.016 120.500 -0.029 0.000 2.189 230 R HA 0.118 4.457 4.340 -0.002 0.000 0.203 230 R C 0.353 176.629 176.300 -0.041 0.000 1.012 230 R CA 0.386 56.487 56.100 0.002 0.000 1.015 230 R CB -0.287 30.071 30.300 0.097 0.000 0.938 230 R HN 0.518 nan 8.270 nan 0.000 0.472 231 R N 3.204 123.695 120.500 -0.014 0.000 2.234 231 R HA 0.069 4.407 4.340 -0.002 0.000 0.324 231 R C -0.250 176.082 176.300 0.053 0.000 1.054 231 R CA -0.155 55.944 56.100 -0.001 0.000 0.912 231 R CB 0.520 30.837 30.300 0.027 0.000 1.030 231 R HN -0.029 nan 8.270 nan 0.000 0.455 232 K N 4.747 125.180 120.400 0.055 0.000 2.218 232 K HA 0.124 4.442 4.320 -0.002 0.000 0.276 232 K C 0.499 177.197 176.600 0.163 0.000 1.022 232 K CA -0.372 56.004 56.287 0.147 0.000 0.946 232 K CB 1.002 33.527 32.500 0.042 0.000 1.000 232 K HN 0.577 nan 8.250 nan 0.000 0.468 233 I N 1.270 121.976 120.570 0.227 0.000 2.286 233 I HA -0.256 3.912 4.170 -0.002 0.000 0.248 233 I C 2.562 178.729 176.117 0.083 0.000 1.115 233 I CA 1.334 62.705 61.300 0.119 0.000 1.392 233 I CB -0.273 37.776 38.000 0.081 0.000 1.065 233 I HN 0.842 nan 8.210 nan 0.000 0.418 234 E N 1.048 121.305 120.200 0.096 0.000 2.118 234 E HA -0.293 4.055 4.350 -0.002 0.000 0.195 234 E C 2.054 178.672 176.600 0.030 0.000 0.992 234 E CA 1.364 57.792 56.400 0.046 0.000 0.804 234 E CB 0.036 29.763 29.700 0.046 0.000 0.741 234 E HN 0.515 nan 8.360 nan 0.000 0.458 235 E N 0.070 120.307 120.200 0.061 0.000 2.072 235 E HA -0.209 4.140 4.350 -0.002 0.000 0.191 235 E C 2.136 178.827 176.600 0.151 0.000 0.985 235 E CA 0.982 57.439 56.400 0.095 0.000 0.801 235 E CB 0.111 29.884 29.700 0.121 0.000 0.750 235 E HN 0.333 nan 8.360 nan 0.000 0.452 236 Q N 0.149 120.016 119.800 0.111 0.000 2.050 236 Q HA -0.161 4.177 4.340 -0.002 0.000 0.202 236 Q C 2.324 178.351 176.000 0.045 0.000 0.980 236 Q CA 1.484 57.346 55.803 0.097 0.000 0.840 236 Q CB -0.106 28.668 28.738 0.061 0.000 0.898 236 Q HN 0.396 nan 8.270 nan 0.000 0.424 237 I N 0.697 121.266 120.570 -0.001 0.000 2.286 237 I HA -0.298 3.871 4.170 -0.002 0.000 0.248 237 I C 2.704 178.773 176.117 -0.080 0.000 1.115 237 I CA 1.071 62.336 61.300 -0.059 0.000 1.392 237 I CB -0.349 37.614 38.000 -0.062 0.000 1.065 237 I HN 0.332 nan 8.210 nan 0.000 0.418 238 Q N 0.649 120.405 119.800 -0.074 0.000 2.030 238 Q HA -0.249 4.089 4.340 -0.002 0.000 0.204 238 Q C 2.247 178.112 176.000 -0.226 0.000 0.986 238 Q CA 2.123 57.823 55.803 -0.172 0.000 0.843 238 Q CB -0.165 28.434 28.738 -0.233 0.000 0.904 238 Q HN 0.525 nan 8.270 nan 0.000 0.420 239 Y N -0.118 120.142 120.300 -0.067 0.000 2.337 239 Y HA -0.170 4.379 4.550 -0.002 0.000 0.293 239 Y C 2.116 177.944 175.900 -0.119 0.000 1.123 239 Y CA 0.618 58.678 58.100 -0.066 0.000 1.201 239 Y CB -0.051 38.391 38.460 -0.031 0.000 1.011 239 Y HN 0.225 nan 8.280 nan 0.000 0.545 240 L N 1.223 122.426 121.223 -0.033 0.000 2.013 240 L HA -0.220 4.119 4.340 -0.002 0.000 0.212 240 L C 1.987 178.660 176.870 -0.328 0.000 1.073 240 L CA 1.970 56.654 54.840 -0.260 0.000 0.753 240 L CB -0.777 41.093 42.059 -0.316 0.000 0.890 240 L HN 0.404 nan 8.230 nan 0.000 0.432 241 I N -2.920 117.516 120.570 -0.224 0.000 3.603 241 I HA 0.081 4.250 4.170 -0.002 0.000 0.297 241 I C 1.308 177.340 176.117 -0.142 0.000 1.269 241 I CA -0.236 60.945 61.300 -0.198 0.000 1.361 241 I CB -0.482 37.421 38.000 -0.162 0.000 1.063 241 I HN 0.093 nan 8.210 nan 0.000 0.448 242 R N 3.298 123.724 120.500 -0.123 0.000 2.473 242 R HA -0.090 4.249 4.340 -0.002 0.000 0.315 242 R C -0.196 176.069 176.300 -0.059 0.000 0.972 242 R CA 0.846 56.891 56.100 -0.092 0.000 1.047 242 R CB -0.153 30.097 30.300 -0.083 0.000 0.932 242 R HN 0.403 nan 8.270 nan 0.000 0.411 243 D N 1.562 121.931 120.400 -0.052 0.000 3.039 243 D HA -0.246 4.393 4.640 -0.002 0.000 0.222 243 D C -0.916 175.364 176.300 -0.033 0.000 1.179 243 D CA 1.301 55.282 54.000 -0.031 0.000 0.880 243 D CB -0.753 40.041 40.800 -0.011 0.000 1.115 243 D HN 0.594 nan 8.370 nan 0.000 0.416 244 N N 0.440 119.102 118.700 -0.064 0.000 2.690 244 N HA 0.207 4.946 4.740 -0.002 0.000 0.255 244 N C -2.783 172.672 175.510 -0.092 0.000 1.195 244 N CA -1.401 51.602 53.050 -0.079 0.000 0.790 244 N CB 1.182 39.578 38.487 -0.151 0.000 1.216 244 N HN -0.200 nan 8.380 nan 0.000 0.528 245 P HA 0.124 nan 4.420 nan 0.000 0.265 245 P C -0.171 177.114 177.300 -0.025 0.000 1.222 245 P CA 0.008 63.085 63.100 -0.038 0.000 0.767 245 P CB 0.203 31.895 31.700 -0.014 0.000 0.801 246 I N 2.894 123.433 120.570 -0.052 0.000 2.437 246 I HA 0.616 4.785 4.170 -0.002 0.000 0.298 246 I C -2.371 173.746 176.117 -0.000 0.000 0.984 246 I CA -3.269 58.018 61.300 -0.021 0.000 1.214 246 I CB 1.842 39.782 38.000 -0.100 0.000 1.365 246 I HN 0.087 nan 8.210 nan 0.000 0.469 247 P HA 0.159 nan 4.420 nan 0.000 0.276 247 P C -1.021 176.284 177.300 0.007 0.000 1.261 247 P CA -0.254 62.862 63.100 0.025 0.000 0.800 247 P CB 0.583 32.312 31.700 0.049 0.000 1.066 248 D N -0.289 120.111 120.400 -0.000 0.000 2.425 248 D HA 0.290 4.928 4.640 -0.002 0.000 0.247 248 D C 1.512 177.806 176.300 -0.011 0.000 1.147 248 D CA 1.242 55.235 54.000 -0.012 0.000 0.879 248 D CB 0.114 40.907 40.800 -0.011 0.000 1.179 248 D HN 0.727 nan 8.370 nan 0.000 0.456 249 G N 2.037 110.820 108.800 -0.028 0.000 2.176 249 G HA2 -0.266 3.693 3.960 -0.002 0.000 0.232 249 G HA3 -0.266 3.693 3.960 -0.002 0.000 0.232 249 G C 0.593 175.463 174.900 -0.050 0.000 0.986 249 G CA 0.129 45.206 45.100 -0.038 0.000 0.643 249 G HN 0.567 nan 8.290 nan 0.000 0.522 250 T N 1.374 115.911 114.554 -0.029 0.000 2.934 250 T HA 0.418 4.766 4.350 -0.002 0.000 0.306 250 T C 0.780 175.438 174.700 -0.071 0.000 1.042 250 T CA 0.552 62.646 62.100 -0.010 0.000 1.145 250 T CB 0.974 69.855 68.868 0.022 0.000 0.982 250 T HN 0.327 nan 8.240 nan 0.000 0.544 251 I N 3.441 123.953 120.570 -0.096 0.000 2.412 251 I HA 0.385 4.554 4.170 -0.002 0.000 0.296 251 I C -0.545 175.514 176.117 -0.096 0.000 0.987 251 I CA -0.913 60.286 61.300 -0.169 0.000 1.180 251 I CB 1.638 39.430 38.000 -0.345 0.000 1.340 251 I HN 0.328 nan 8.210 nan 0.000 0.455 252 L N 6.474 127.636 121.223 -0.102 0.000 2.318 252 L HA 0.411 4.750 4.340 -0.002 0.000 0.277 252 L C -0.138 176.691 176.870 -0.069 0.000 1.008 252 L CA 0.086 54.885 54.840 -0.068 0.000 0.846 252 L CB 1.473 43.489 42.059 -0.071 0.000 1.220 252 L HN 0.504 nan 8.230 nan 0.000 0.423 253 T N 1.951 116.461 114.554 -0.073 0.000 2.869 253 T HA 0.296 4.645 4.350 -0.002 0.000 0.295 253 T C 1.272 175.974 174.700 0.003 0.000 0.987 253 T CA 0.409 62.490 62.100 -0.031 0.000 1.109 253 T CB 0.694 69.545 68.868 -0.028 0.000 0.932 253 T HN 0.846 nan 8.240 nan 0.000 0.518 254 T N 1.313 115.898 114.554 0.051 0.000 3.057 254 T HA 0.501 4.850 4.350 -0.002 0.000 0.254 254 T C 0.987 175.765 174.700 0.130 0.000 1.094 254 T CA 0.333 62.475 62.100 0.071 0.000 1.088 254 T CB -0.132 68.771 68.868 0.059 0.000 0.934 254 T HN 1.194 nan 8.240 nan 0.000 0.497 255 G N -0.231 108.676 108.800 0.178 0.000 2.375 255 G HA2 0.292 4.251 3.960 -0.002 0.000 0.663 255 G HA3 0.292 4.251 3.960 -0.002 0.000 0.663 255 G C -0.792 174.299 174.900 0.317 0.000 1.391 255 G CA -0.421 44.829 45.100 0.250 0.000 0.949 255 G HN 0.405 nan 8.290 nan 0.000 0.646 256 T N -0.896 113.781 114.554 0.204 0.000 2.940 256 T HA 0.778 5.126 4.350 -0.002 0.000 0.288 256 T C 1.133 175.704 174.700 -0.215 0.000 1.033 256 T CA 0.710 62.816 62.100 0.011 0.000 1.033 256 T CB 1.538 70.392 68.868 -0.024 0.000 1.079 256 T HN 1.949 nan 8.240 nan 0.000 0.496 257 A N 3.253 125.715 122.820 -0.597 0.000 2.211 257 A HA 0.476 4.794 4.320 -0.002 0.000 0.208 257 A C 0.505 177.925 177.584 -0.274 0.000 1.250 257 A CA -0.061 51.594 52.037 -0.636 0.000 0.935 257 A CB 0.050 18.306 19.000 -1.240 0.000 0.982 257 A HN 0.718 nan 8.150 nan 0.000 0.490 258 I N 1.728 122.185 120.570 -0.188 0.000 2.301 258 I HA 0.307 4.476 4.170 -0.002 0.000 0.292 258 I C -1.081 175.013 176.117 -0.038 0.000 1.046 258 I CA -0.296 60.977 61.300 -0.044 0.000 1.282 258 I CB 1.646 39.661 38.000 0.026 0.000 1.409 258 I HN -0.111 nan 8.210 nan 0.000 0.484 259 V N 8.017 127.921 119.914 -0.016 0.000 2.380 259 V HA 0.290 4.409 4.120 -0.002 0.000 0.272 259 V C -1.991 174.069 176.094 -0.057 0.000 1.011 259 V CA -1.420 60.843 62.300 -0.061 0.000 0.826 259 V CB 0.889 32.683 31.823 -0.048 0.000 1.040 259 V HN 0.603 nan 8.190 nan 0.000 0.441 260 P HA 0.238 nan 4.420 nan 0.000 0.270 260 P C 0.630 177.926 177.300 -0.006 0.000 1.227 260 P CA 0.283 63.171 63.100 -0.354 0.000 0.788 260 P CB 0.575 31.806 31.700 -0.781 0.000 0.926 261 G N 0.422 109.238 108.800 0.027 0.000 2.563 261 G HA2 0.078 4.037 3.960 -0.002 0.000 0.283 261 G HA3 0.078 4.037 3.960 -0.002 0.000 0.283 261 G C 0.848 175.798 174.900 0.082 0.000 1.309 261 G CA -0.509 44.634 45.100 0.071 0.000 1.022 261 G HN 0.333 nan 8.290 nan 0.000 0.501 262 R N 0.027 120.387 120.500 -0.233 0.000 2.127 262 R HA -0.098 4.241 4.340 -0.002 0.000 0.238 262 R C 1.873 177.905 176.300 -0.446 0.000 1.134 262 R CA 1.629 57.255 56.100 -0.790 0.000 0.975 262 R CB -0.137 29.710 30.300 -0.756 0.000 0.865 262 R HN 0.785 nan 8.270 nan 0.000 0.447 263 D N -0.124 120.184 120.400 -0.153 0.000 2.355 263 D HA -0.073 4.565 4.640 -0.002 0.000 0.218 263 D C 0.305 176.699 176.300 0.158 0.000 1.004 263 D CA 0.402 54.396 54.000 -0.009 0.000 0.880 263 D CB 0.142 40.951 40.800 0.015 0.000 0.911 263 D HN -0.076 nan 8.370 nan 0.000 0.528 264 K N 1.426 121.916 120.400 0.150 0.000 2.814 264 K HA 0.305 4.624 4.320 -0.002 0.000 0.213 264 K C 0.564 177.350 176.600 0.310 0.000 1.113 264 K CA -0.366 56.042 56.287 0.202 0.000 1.145 264 K CB 0.647 33.060 32.500 -0.145 0.000 0.948 264 K HN 0.105 nan 8.250 nan 0.000 0.464 265 G N 0.907 109.940 108.800 0.388 0.000 2.432 265 G HA2 0.273 4.232 3.960 -0.002 0.000 0.257 265 G HA3 0.273 4.232 3.960 -0.002 0.000 0.257 265 G C -0.137 174.892 174.900 0.217 0.000 1.238 265 G CA -0.508 44.818 45.100 0.376 0.000 0.838 265 G HN 0.098 nan 8.290 nan 0.000 0.547 266 L N 1.137 122.433 121.223 0.122 0.000 2.483 266 L HA 0.343 4.682 4.340 -0.002 0.000 0.275 266 L C 0.944 177.840 176.870 0.043 0.000 1.220 266 L CA 0.382 55.266 54.840 0.074 0.000 0.833 266 L CB 0.711 42.792 42.059 0.036 0.000 1.102 266 L HN 0.794 nan 8.230 nan 0.000 0.490 267 K N -0.322 120.084 120.400 0.009 0.000 2.522 267 K HA 0.463 4.781 4.320 -0.002 0.000 0.275 267 K C -1.209 175.378 176.600 -0.021 0.000 1.006 267 K CA -1.109 55.170 56.287 -0.012 0.000 0.890 267 K CB 0.801 33.281 32.500 -0.034 0.000 1.475 267 K HN 0.252 nan 8.250 nan 0.000 0.441 268 D N 1.142 121.528 120.400 -0.023 0.000 2.506 268 D HA -0.063 4.576 4.640 -0.002 0.000 0.234 268 D C -0.152 176.131 176.300 -0.027 0.000 1.143 268 D CA 1.474 55.460 54.000 -0.023 0.000 0.871 268 D CB 0.383 41.169 40.800 -0.023 0.000 1.190 268 D HN 0.663 nan 8.370 nan 0.000 0.459 269 E N -0.265 119.921 120.200 -0.023 0.000 4.028 269 E HA -0.191 4.158 4.350 -0.002 0.000 0.343 269 E C -0.360 176.230 176.600 -0.016 0.000 0.700 269 E CA 0.763 57.150 56.400 -0.021 0.000 1.288 269 E CB -1.412 28.274 29.700 -0.023 0.000 1.677 269 E HN 0.579 nan 8.360 nan 0.000 0.424 270 D N 0.605 120.997 120.400 -0.014 0.000 2.354 270 D HA 0.207 4.846 4.640 -0.002 0.000 0.238 270 D C 0.740 177.047 176.300 0.011 0.000 1.250 270 D CA 0.262 54.264 54.000 0.004 0.000 0.911 270 D CB 0.486 41.297 40.800 0.019 0.000 1.163 270 D HN -0.001 nan 8.370 nan 0.000 0.456 271 I N 1.228 121.818 120.570 0.033 0.000 2.468 271 I HA 0.141 4.310 4.170 -0.002 0.000 0.284 271 I C -0.566 175.580 176.117 0.049 0.000 1.038 271 I CA -0.658 60.660 61.300 0.030 0.000 1.083 271 I CB 1.225 39.249 38.000 0.040 0.000 1.223 271 I HN -0.039 nan 8.210 nan 0.000 0.443 272 V N 6.567 126.500 119.914 0.032 0.000 2.348 272 V HA 0.287 4.406 4.120 -0.002 0.000 0.270 272 V C 0.337 176.459 176.094 0.047 0.000 1.037 272 V CA -0.507 61.822 62.300 0.048 0.000 0.872 272 V CB 0.875 32.717 31.823 0.031 0.000 1.002 272 V HN 0.629 nan 8.190 nan 0.000 0.464 273 E N 5.734 125.975 120.200 0.069 0.000 2.145 273 E HA 0.625 4.974 4.350 -0.002 0.000 0.270 273 E C -1.046 175.601 176.600 0.079 0.000 0.906 273 E CA -0.477 55.967 56.400 0.073 0.000 0.761 273 E CB 2.423 32.167 29.700 0.074 0.000 1.116 273 E HN 0.556 nan 8.360 nan 0.000 0.408 274 I N 2.265 122.884 120.570 0.081 0.000 2.436 274 I HA 0.264 4.433 4.170 -0.002 0.000 0.289 274 I C -0.390 175.773 176.117 0.078 0.000 1.010 274 I CA -0.523 60.823 61.300 0.078 0.000 1.098 274 I CB 2.151 40.197 38.000 0.076 0.000 1.266 274 I HN 0.361 nan 8.210 nan 0.000 0.434 275 T N 6.829 121.421 114.554 0.063 0.000 2.823 275 T HA 0.688 5.037 4.350 -0.002 0.000 0.279 275 T C -0.301 174.428 174.700 0.047 0.000 0.998 275 T CA -0.388 61.745 62.100 0.054 0.000 0.994 275 T CB 1.507 70.400 68.868 0.041 0.000 0.960 275 T HN 0.278 nan 8.240 nan 0.000 0.448 276 I N 1.555 122.151 120.570 0.045 0.000 2.647 276 I HA 0.289 4.457 4.170 -0.002 0.000 0.295 276 I C 0.142 176.271 176.117 0.021 0.000 1.078 276 I CA -0.969 60.351 61.300 0.034 0.000 1.048 276 I CB 2.364 40.388 38.000 0.040 0.000 1.239 276 I HN 0.538 nan 8.210 nan 0.000 0.421 277 S N 5.356 121.061 115.700 0.009 0.000 2.546 277 S HA 0.047 4.515 4.470 -0.002 0.000 0.290 277 S C 0.724 175.319 174.600 -0.008 0.000 1.290 277 S CA 0.026 58.226 58.200 0.000 0.000 1.069 277 S CB 0.060 63.256 63.200 -0.007 0.000 0.846 277 S HN 0.828 nan 8.310 nan 0.000 0.495 278 N N 0.030 118.731 118.700 0.001 0.000 2.965 278 N HA -0.174 4.565 4.740 -0.002 0.000 0.232 278 N C 0.401 175.922 175.510 0.018 0.000 0.913 278 N CA 1.692 54.743 53.050 0.003 0.000 0.981 278 N CB -1.246 37.230 38.487 -0.018 0.000 1.077 278 N HN 0.625 nan 8.380 nan 0.000 0.589 279 I N -1.139 119.447 120.570 0.028 0.000 3.345 279 I HA 0.364 4.533 4.170 -0.002 0.000 0.258 279 I C 1.485 177.637 176.117 0.058 0.000 1.134 279 I CA 0.875 62.205 61.300 0.051 0.000 1.457 279 I CB 0.284 38.321 38.000 0.062 0.000 1.425 279 I HN 0.289 nan 8.210 nan 0.000 0.461 280 G N 0.515 109.344 108.800 0.048 0.000 2.260 280 G HA2 0.006 3.965 3.960 -0.002 0.000 0.250 280 G HA3 0.006 3.965 3.960 -0.002 0.000 0.250 280 G C -0.976 173.951 174.900 0.046 0.000 1.340 280 G CA -0.589 44.534 45.100 0.038 0.000 1.056 280 G HN -0.037 nan 8.290 nan 0.000 0.471 281 T N 0.826 115.408 114.554 0.046 0.000 2.809 281 T HA 0.565 4.914 4.350 -0.002 0.000 0.284 281 T C -0.722 174.086 174.700 0.180 0.000 0.992 281 T CA -0.264 61.893 62.100 0.095 0.000 0.957 281 T CB 1.599 70.521 68.868 0.090 0.000 0.942 281 T HN 0.855 nan 8.240 nan 0.000 0.439 282 L N 5.226 126.565 121.223 0.194 0.000 2.276 282 L HA 0.655 4.994 4.340 -0.002 0.000 0.286 282 L C -1.087 175.894 176.870 0.185 0.000 1.061 282 L CA -0.278 54.734 54.840 0.288 0.000 0.807 282 L CB 0.250 42.415 42.059 0.176 0.000 1.177 282 L HN 0.616 nan 8.230 nan 0.000 0.429 283 I N 4.495 125.106 120.570 0.069 0.000 2.447 283 I HA 0.447 4.616 4.170 -0.002 0.000 0.287 283 I C -0.620 175.347 176.117 -0.250 0.000 1.023 283 I CA -0.419 60.824 61.300 -0.094 0.000 1.083 283 I CB 2.013 39.983 38.000 -0.050 0.000 1.245 283 I HN 0.683 nan 8.210 nan 0.000 0.434 284 T N 3.798 118.262 114.554 -0.150 0.000 2.937 284 T HA 0.521 4.870 4.350 -0.002 0.000 0.297 284 T C -2.856 171.770 174.700 -0.123 0.000 0.991 284 T CA -2.052 59.938 62.100 -0.183 0.000 0.990 284 T CB 2.024 70.823 68.868 -0.115 0.000 0.991 284 T HN 0.181 nan 8.240 nan 0.000 0.440 285 P HA 0.362 nan 4.420 nan 0.000 0.274 285 P C -0.511 176.753 177.300 -0.059 0.000 1.237 285 P CA -0.456 62.593 63.100 -0.085 0.000 0.793 285 P CB 0.864 32.506 31.700 -0.097 0.000 0.977 286 V N 2.190 122.086 119.914 -0.031 0.000 2.532 286 V HA 0.427 4.546 4.120 -0.002 0.000 0.295 286 V C 0.357 176.441 176.094 -0.016 0.000 1.041 286 V CA -0.254 62.037 62.300 -0.016 0.000 0.926 286 V CB 1.141 32.963 31.823 -0.001 0.000 0.992 286 V HN 0.530 nan 8.190 nan 0.000 0.457 287 K N 3.517 123.913 120.400 -0.007 0.000 2.507 287 K HA 0.530 4.849 4.320 -0.002 0.000 0.252 287 K C -0.887 175.713 176.600 -0.000 0.000 0.943 287 K CA -0.734 55.548 56.287 -0.007 0.000 0.808 287 K CB 1.425 33.919 32.500 -0.009 0.000 1.142 287 K HN 0.514 nan 8.250 nan 0.000 0.426 288 K N 3.107 123.502 120.400 -0.009 0.000 2.201 288 K HA 0.358 4.677 4.320 -0.002 0.000 0.278 288 K C -0.531 176.058 176.600 -0.019 0.000 1.027 288 K CA -0.346 55.932 56.287 -0.015 0.000 0.909 288 K CB 0.704 33.193 32.500 -0.019 0.000 1.062 288 K HN 0.501 nan 8.250 nan 0.000 0.465 289 R N 3.308 123.790 120.500 -0.029 0.000 2.490 289 R HA 0.363 4.702 4.340 -0.002 0.000 0.278 289 R C -0.277 176.001 176.300 -0.037 0.000 1.069 289 R CA -0.581 55.499 56.100 -0.033 0.000 1.080 289 R CB 0.777 31.049 30.300 -0.047 0.000 1.030 289 R HN 0.622 nan 8.270 nan 0.000 0.491 290 R N 0.706 121.188 120.500 -0.030 0.000 2.854 290 R HA 0.414 4.753 4.340 -0.002 0.000 0.271 290 R C -0.054 176.229 176.300 -0.028 0.000 0.996 290 R CA -0.733 55.350 56.100 -0.028 0.000 0.961 290 R CB 1.451 31.738 30.300 -0.021 0.000 1.182 290 R HN 0.389 nan 8.270 nan 0.000 0.479 291 K N 0.000 120.383 120.400 -0.028 0.000 2.780 291 K HA 0.000 4.319 4.320 -0.002 0.000 0.191 291 K CA 0.000 56.271 56.287 -0.027 0.000 0.838 291 K CB 0.000 32.483 32.500 -0.029 0.000 1.064 291 K HN 0.000 nan 8.250 nan 0.000 0.543