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 3cl8_1_B DATA FIRST_RESID 3 DATA SEQUENCE VDYPRDLIGY GSNPPHPHWP GKARIALSFV LNYEEGGERN ILHGDKESEA DATA SEQUENCE FLSEMVSAQP LQGERNMSME SLYEYGSRAG VWRILKLFKA FDIPLTIFAV DATA SEQUENCE AMAAQRHPDV IRAMVAAGHE ICSHGYRWID YQYMDEAQER EHMLEAIRIL DATA SEQUENCE TELTGERPLG WYTGRTGPNT RRLVMEEGGF LYDCDTYDDD LPYWEPNNPT DATA SEQUENCE GKPHLVIPYT LDTNDMRFTQ VQGFNKGDDF FEYLKDAFDV LYAEGAEAPK DATA SEQUENCE MLSIGLHCRL IGRPARLAAL QRFIEYAKSH EQVWFTRRVD IARHWHATHP DATA SEQUENCE YT 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 3 V HA 0.000 nan 4.120 nan 0.000 0.244 3 V C 0.000 176.139 176.094 0.075 0.000 1.182 3 V CA 0.000 62.320 62.300 0.033 0.000 1.235 3 V CB 0.000 31.831 31.823 0.013 0.000 1.184 4 D N 4.265 124.713 120.400 0.079 0.000 2.483 4 D HA 0.136 4.776 4.640 0.001 0.000 0.261 4 D C -0.429 175.968 176.300 0.161 0.000 1.318 4 D CA 0.694 54.751 54.000 0.095 0.000 1.201 4 D CB -0.288 40.549 40.800 0.063 0.000 1.127 4 D HN 0.639 nan 8.370 nan 0.000 0.519 5 Y N 3.374 123.680 120.300 0.009 0.000 2.404 5 Y HA 0.170 4.720 4.550 0.001 0.000 0.344 5 Y C -1.201 174.706 175.900 0.011 0.000 0.995 5 Y CA -2.757 55.349 58.100 0.009 0.000 1.201 5 Y CB 0.876 39.340 38.460 0.007 0.000 1.151 5 Y HN 0.183 nan 8.280 nan 0.000 0.517 6 P HA -0.197 nan 4.420 nan 0.000 0.216 6 P C -0.341 176.808 177.300 -0.252 0.000 1.154 6 P CA 1.485 64.465 63.100 -0.201 0.000 0.865 6 P CB 0.177 31.747 31.700 -0.216 0.000 0.789 7 R N 0.809 121.004 120.500 -0.508 0.000 2.410 7 R HA 0.287 4.628 4.340 0.001 0.000 0.288 7 R C 0.113 176.341 176.300 -0.118 0.000 1.051 7 R CA -0.517 55.391 56.100 -0.320 0.000 1.021 7 R CB 0.459 30.517 30.300 -0.404 0.000 1.032 7 R HN 0.006 nan 8.270 nan 0.000 0.481 8 D N 3.494 123.856 120.400 -0.063 0.000 2.428 8 D HA 0.106 4.747 4.640 0.001 0.000 0.221 8 D C 0.432 176.712 176.300 -0.032 0.000 1.123 8 D CA -0.213 53.762 54.000 -0.043 0.000 0.869 8 D CB 0.921 41.655 40.800 -0.111 0.000 1.032 8 D HN 0.473 nan 8.370 nan 0.000 0.506 9 L N 3.770 125.013 121.223 0.032 0.000 2.592 9 L HA 0.202 4.542 4.340 0.001 0.000 0.227 9 L C 1.657 178.531 176.870 0.007 0.000 1.127 9 L CA 0.131 54.997 54.840 0.043 0.000 0.884 9 L CB 0.314 42.435 42.059 0.104 0.000 1.065 9 L HN 0.446 nan 8.230 nan 0.000 0.457 10 I N -1.857 118.701 120.570 -0.021 0.000 3.565 10 I HA 0.218 4.389 4.170 0.001 0.000 0.287 10 I C 1.854 177.928 176.117 -0.072 0.000 1.193 10 I CA 0.596 61.881 61.300 -0.026 0.000 1.402 10 I CB -0.288 37.706 38.000 -0.009 0.000 1.284 10 I HN 0.265 nan 8.210 nan 0.000 0.454 11 G N 1.831 110.536 108.800 -0.158 0.000 2.660 11 G HA2 -0.379 3.582 3.960 0.001 0.000 0.321 11 G HA3 -0.379 3.582 3.960 0.001 0.000 0.321 11 G C 0.451 175.224 174.900 -0.212 0.000 1.246 11 G CA 1.012 45.925 45.100 -0.311 0.000 1.000 11 G HN 0.289 nan 8.290 nan 0.000 0.550 12 Y N 3.267 123.535 120.300 -0.053 0.000 2.529 12 Y HA 0.346 4.896 4.550 0.001 0.000 0.290 12 Y C 2.477 178.371 175.900 -0.010 0.000 1.177 12 Y CA 1.164 59.257 58.100 -0.012 0.000 1.305 12 Y CB -0.622 37.836 38.460 -0.004 0.000 1.047 12 Y HN 1.344 nan 8.280 nan 0.000 0.522 13 G N 0.782 109.645 108.800 0.104 0.000 2.661 13 G HA2 -0.454 3.506 3.960 0.001 0.000 0.327 13 G HA3 -0.454 3.506 3.960 0.001 0.000 0.327 13 G C 1.579 176.521 174.900 0.071 0.000 1.320 13 G CA 1.523 46.663 45.100 0.066 0.000 0.997 13 G HN 0.555 nan 8.290 nan 0.000 0.543 14 S N -0.300 115.430 115.700 0.049 0.000 2.481 14 S HA 0.058 4.529 4.470 0.001 0.000 0.231 14 S C 1.105 175.720 174.600 0.025 0.000 0.996 14 S CA 1.504 59.722 58.200 0.030 0.000 0.942 14 S CB 0.061 63.273 63.200 0.021 0.000 0.768 14 S HN 0.839 nan 8.310 nan 0.000 0.520 15 N N 2.975 121.702 118.700 0.044 0.000 2.976 15 N HA 0.449 5.190 4.740 0.001 0.000 0.255 15 N C -3.162 172.339 175.510 -0.014 0.000 1.312 15 N CA -2.018 51.044 53.050 0.020 0.000 0.897 15 N CB 0.869 39.376 38.487 0.034 0.000 1.184 15 N HN 0.207 nan 8.380 nan 0.000 0.497 16 P HA 0.351 nan 4.420 nan 0.000 0.284 16 P C -2.678 174.393 177.300 -0.381 0.000 1.253 16 P CA -1.379 61.534 63.100 -0.311 0.000 0.800 16 P CB 0.344 31.921 31.700 -0.206 0.000 0.961 17 P HA 0.014 nan 4.420 nan 0.000 0.271 17 P C -0.291 176.772 177.300 -0.395 0.000 1.216 17 P CA 0.151 62.956 63.100 -0.492 0.000 0.776 17 P CB 0.373 31.601 31.700 -0.788 0.000 0.881 18 H N 5.746 124.579 119.070 -0.395 0.000 3.017 18 H HA 0.073 4.629 4.556 0.001 0.000 0.276 18 H C -1.410 173.548 175.328 -0.616 0.000 1.062 18 H CA -1.789 53.944 56.048 -0.525 0.000 1.486 18 H CB 0.679 30.087 29.762 -0.590 0.000 1.507 18 H HN 0.263 nan 8.280 nan 0.000 0.508 19 P HA -0.112 nan 4.420 nan 0.000 0.223 19 P C -0.550 176.698 177.300 -0.086 0.000 1.151 19 P CA 0.816 63.762 63.100 -0.258 0.000 0.787 19 P CB 0.178 31.072 31.700 -1.344 0.000 0.788 20 H N -3.432 115.783 119.070 0.241 0.000 2.748 20 H HA -0.130 4.426 4.556 0.001 0.000 0.322 20 H C -0.468 174.985 175.328 0.208 0.000 1.208 20 H CA -0.356 55.785 56.048 0.154 0.000 1.151 20 H CB -2.679 27.059 29.762 -0.040 0.000 1.505 20 H HN 0.320 nan 8.280 nan 0.000 0.429 21 W N 0.882 122.297 121.300 0.192 0.000 2.293 21 W HA 0.083 4.744 4.660 0.001 0.000 0.342 21 W C -1.625 174.650 176.519 -0.406 0.000 1.274 21 W CA -1.901 55.308 57.345 -0.226 0.000 1.290 21 W CB 0.173 29.561 29.460 -0.120 0.000 1.176 21 W HN 0.127 nan 8.180 nan 0.000 0.570 22 P HA 0.007 nan 4.420 nan 0.000 0.267 22 P C 0.613 177.716 177.300 -0.327 0.000 1.200 22 P CA 1.132 63.916 63.100 -0.526 0.000 0.772 22 P CB 0.456 31.612 31.700 -0.907 0.000 0.855 23 G N 1.874 110.600 108.800 -0.124 0.000 2.187 23 G HA2 -0.378 3.583 3.960 0.001 0.000 0.261 23 G HA3 -0.378 3.583 3.960 0.001 0.000 0.261 23 G C 0.280 175.196 174.900 0.025 0.000 1.000 23 G CA 0.557 45.642 45.100 -0.025 0.000 0.718 23 G HN 0.671 nan 8.290 nan 0.000 0.519 24 K N -2.273 118.151 120.400 0.040 0.000 3.035 24 K HA -0.166 4.155 4.320 0.001 0.000 0.262 24 K C 0.856 177.533 176.600 0.127 0.000 1.024 24 K CA 0.549 56.894 56.287 0.098 0.000 0.748 24 K CB -1.977 30.565 32.500 0.070 0.000 1.247 24 K HN 1.839 nan 8.250 nan 0.000 0.482 25 A N 1.214 124.130 122.820 0.159 0.000 2.488 25 A HA 0.089 4.410 4.320 0.001 0.000 0.249 25 A C 1.297 179.002 177.584 0.202 0.000 1.083 25 A CA -0.195 51.952 52.037 0.183 0.000 0.768 25 A CB 0.286 19.400 19.000 0.191 0.000 1.017 25 A HN 0.406 nan 8.150 nan 0.000 0.496 26 R N 1.555 122.079 120.500 0.041 0.000 2.241 26 R HA 0.058 4.399 4.340 0.001 0.000 0.224 26 R C 0.242 176.515 176.300 -0.046 0.000 1.101 26 R CA 0.999 57.016 56.100 -0.139 0.000 0.995 26 R CB -0.402 29.538 30.300 -0.600 0.000 0.870 26 R HN 0.732 nan 8.270 nan 0.000 0.463 27 I N -0.844 119.764 120.570 0.063 0.000 2.827 27 I HA 0.401 4.571 4.170 0.001 0.000 0.298 27 I C -1.721 174.333 176.117 -0.106 0.000 1.235 27 I CA -0.915 60.399 61.300 0.025 0.000 1.021 27 I CB 2.183 40.097 38.000 -0.144 0.000 1.259 27 I HN -0.085 nan 8.210 nan 0.000 0.427 28 A N 7.752 130.382 122.820 -0.316 0.000 2.287 28 A HA 0.700 5.020 4.320 0.001 0.000 0.317 28 A C -1.238 176.104 177.584 -0.403 0.000 1.220 28 A CA -0.543 51.146 52.037 -0.580 0.000 0.835 28 A CB 0.662 18.856 19.000 -1.343 0.000 1.180 28 A HN 0.637 nan 8.150 nan 0.000 0.500 29 L N 2.342 123.325 121.223 -0.401 0.000 2.264 29 L HA 0.395 4.736 4.340 0.001 0.000 0.289 29 L C 0.546 177.223 176.870 -0.321 0.000 1.044 29 L CA -0.303 54.336 54.840 -0.336 0.000 0.807 29 L CB 1.677 43.563 42.059 -0.287 0.000 1.192 29 L HN 0.665 nan 8.230 nan 0.000 0.425 30 S N 4.099 119.605 115.700 -0.323 0.000 2.474 30 S HA 0.485 4.955 4.470 0.001 0.000 0.320 30 S C -0.465 174.005 174.600 -0.215 0.000 1.067 30 S CA -0.613 57.439 58.200 -0.246 0.000 1.127 30 S CB -0.108 62.942 63.200 -0.251 0.000 0.971 30 S HN 0.274 nan 8.310 nan 0.000 0.472 31 F N 3.441 123.374 119.950 -0.028 0.000 2.427 31 F HA 0.406 4.933 4.527 0.001 0.000 0.352 31 F C 0.418 176.077 175.800 -0.236 0.000 1.100 31 F CA -0.495 57.498 58.000 -0.011 0.000 1.191 31 F CB 1.001 40.130 39.000 0.215 0.000 1.128 31 F HN 0.136 nan 8.300 nan 0.000 0.533 32 V N 5.381 125.233 119.914 -0.103 0.000 2.407 32 V HA 0.307 4.428 4.120 0.001 0.000 0.291 32 V C -0.821 175.052 176.094 -0.368 0.000 1.018 32 V CA -0.746 61.330 62.300 -0.374 0.000 0.842 32 V CB 1.743 33.209 31.823 -0.594 0.000 0.996 32 V HN 0.493 nan 8.190 nan 0.000 0.426 33 L N 7.100 128.060 121.223 -0.437 0.000 2.264 33 L HA 0.473 4.814 4.340 0.001 0.000 0.287 33 L C 0.497 177.193 176.870 -0.291 0.000 1.039 33 L CA 0.318 54.949 54.840 -0.348 0.000 0.829 33 L CB 0.446 42.277 42.059 -0.380 0.000 1.211 33 L HN 0.605 nan 8.230 nan 0.000 0.427 34 N N 3.495 122.030 118.700 -0.276 0.000 2.371 34 N HA 0.059 4.799 4.740 0.001 0.000 0.243 34 N C -1.313 174.212 175.510 0.025 0.000 1.287 34 N CA 0.012 52.973 53.050 -0.148 0.000 0.911 34 N CB 0.761 39.084 38.487 -0.274 0.000 1.142 34 N HN 0.473 nan 8.380 nan 0.000 0.451 35 Y N 0.314 120.592 120.300 -0.036 0.000 2.359 35 Y HA 0.180 4.730 4.550 0.001 0.000 0.336 35 Y C -0.416 175.476 175.900 -0.014 0.000 1.098 35 Y CA -0.379 57.693 58.100 -0.048 0.000 1.272 35 Y CB 0.697 39.118 38.460 -0.065 0.000 1.112 35 Y HN 0.587 nan 8.280 nan 0.000 0.481 36 E N 1.667 121.637 120.200 -0.384 0.000 2.514 36 E HA 0.099 4.449 4.350 0.001 0.000 0.215 36 E C -0.480 175.943 176.600 -0.295 0.000 0.946 36 E CA -0.036 56.140 56.400 -0.373 0.000 1.038 36 E CB 0.595 29.851 29.700 -0.739 0.000 1.069 36 E HN 0.528 nan 8.360 nan 0.000 0.503 37 E N 0.665 120.580 120.200 -0.474 0.000 2.383 37 E HA 0.241 4.592 4.350 0.001 0.000 0.257 37 E C 0.843 177.334 176.600 -0.181 0.000 1.079 37 E CA 0.970 57.237 56.400 -0.222 0.000 0.934 37 E CB 0.328 29.870 29.700 -0.263 0.000 0.978 37 E HN 0.339 nan 8.360 nan 0.000 0.462 38 G N 2.277 111.104 108.800 0.045 0.000 2.176 38 G HA2 -0.250 3.711 3.960 0.001 0.000 0.232 38 G HA3 -0.250 3.711 3.960 0.001 0.000 0.232 38 G C 0.901 175.831 174.900 0.049 0.000 0.986 38 G CA -0.002 45.161 45.100 0.106 0.000 0.643 38 G HN 0.725 nan 8.290 nan 0.000 0.522 39 G N 0.310 109.125 108.800 0.026 0.000 2.784 39 G HA2 0.399 4.360 3.960 0.001 0.000 0.208 39 G HA3 0.399 4.360 3.960 0.001 0.000 0.208 39 G C 0.813 175.815 174.900 0.169 0.000 1.120 39 G CA 1.060 46.134 45.100 -0.044 0.000 0.774 39 G HN 0.839 nan 8.290 nan 0.000 0.528 40 E N 1.054 121.417 120.200 0.271 0.000 2.563 40 E HA 0.036 4.387 4.350 0.001 0.000 0.260 40 E C -0.345 176.352 176.600 0.162 0.000 1.391 40 E CA -0.328 56.244 56.400 0.287 0.000 1.079 40 E CB 0.511 30.185 29.700 -0.044 0.000 0.984 40 E HN 0.044 nan 8.360 nan 0.000 0.563 41 R N 0.764 121.279 120.500 0.026 0.000 2.537 41 R HA 0.130 4.470 4.340 0.001 0.000 0.280 41 R C -0.172 176.023 176.300 -0.176 0.000 1.058 41 R CA 0.270 56.339 56.100 -0.052 0.000 1.057 41 R CB 0.175 30.437 30.300 -0.064 0.000 0.973 41 R HN 0.537 nan 8.270 nan 0.000 0.438 42 N N 2.612 121.207 118.700 -0.174 0.000 3.217 42 N HA -0.022 4.718 4.740 0.001 0.000 0.236 42 N C 0.190 175.618 175.510 -0.137 0.000 1.136 42 N CA -0.499 52.395 53.050 -0.261 0.000 0.997 42 N CB 0.894 39.020 38.487 -0.602 0.000 1.658 42 N HN 0.565 nan 8.380 nan 0.000 0.527 43 I N 0.585 121.095 120.570 -0.101 0.000 3.083 43 I HA 0.047 4.217 4.170 0.001 0.000 0.273 43 I C 0.910 177.012 176.117 -0.025 0.000 1.297 43 I CA 0.791 62.063 61.300 -0.047 0.000 1.452 43 I CB 0.018 37.994 38.000 -0.040 0.000 1.078 43 I HN 0.404 nan 8.210 nan 0.000 0.484 44 L N 0.303 121.495 121.223 -0.051 0.000 2.162 44 L HA 0.007 4.347 4.340 0.001 0.000 0.205 44 L C 2.234 179.175 176.870 0.118 0.000 1.086 44 L CA 0.933 55.780 54.840 0.012 0.000 0.778 44 L CB -0.737 41.317 42.059 -0.009 0.000 0.928 44 L HN 0.303 nan 8.230 nan 0.000 0.446 45 H N -0.281 118.770 119.070 -0.032 0.000 2.563 45 H HA 0.032 4.589 4.556 0.001 0.000 0.272 45 H C 1.312 176.623 175.328 -0.028 0.000 1.005 45 H CA 0.231 56.253 56.048 -0.043 0.000 1.171 45 H CB 0.203 29.919 29.762 -0.076 0.000 1.351 45 H HN 0.501 nan 8.280 nan 0.000 0.602 46 G N 1.327 110.187 108.800 0.099 0.000 2.131 46 G HA2 -0.209 3.752 3.960 0.001 0.000 0.223 46 G HA3 -0.209 3.752 3.960 0.001 0.000 0.223 46 G C -0.311 174.611 174.900 0.038 0.000 0.990 46 G CA 0.156 45.294 45.100 0.062 0.000 0.671 46 G HN 0.394 nan 8.290 nan 0.000 0.521 47 D N -0.370 120.044 120.400 0.023 0.000 2.478 47 D HA 0.502 5.143 4.640 0.001 0.000 0.263 47 D C 1.167 177.455 176.300 -0.019 0.000 1.153 47 D CA -0.063 53.931 54.000 -0.009 0.000 1.038 47 D CB 0.699 41.484 40.800 -0.024 0.000 1.120 47 D HN 0.371 nan 8.370 nan 0.000 0.564 48 K N -1.286 119.097 120.400 -0.030 0.000 2.455 48 K HA 0.219 4.539 4.320 0.001 0.000 0.206 48 K C -0.303 176.278 176.600 -0.033 0.000 1.027 48 K CA -0.313 55.956 56.287 -0.029 0.000 1.113 48 K CB 0.244 32.727 32.500 -0.029 0.000 0.850 48 K HN 0.518 nan 8.250 nan 0.000 0.503 49 E N -1.419 118.757 120.200 -0.040 0.000 2.427 49 E HA 0.290 4.640 4.350 0.001 0.000 0.279 49 E C -1.359 175.209 176.600 -0.053 0.000 1.120 49 E CA -1.191 55.185 56.400 -0.040 0.000 0.869 49 E CB 0.303 29.982 29.700 -0.034 0.000 1.393 49 E HN 0.001 nan 8.360 nan 0.000 0.443 50 S N 0.195 115.867 115.700 -0.046 0.000 2.632 50 S HA 0.332 4.802 4.470 0.001 0.000 0.271 50 S C -0.100 174.472 174.600 -0.047 0.000 1.260 50 S CA -0.794 57.371 58.200 -0.059 0.000 1.010 50 S CB 1.010 64.184 63.200 -0.043 0.000 0.965 50 S HN 0.563 nan 8.310 nan 0.000 0.534 51 E N 0.385 120.539 120.200 -0.076 0.000 2.344 51 E HA 0.441 4.791 4.350 0.001 0.000 0.270 51 E C 0.228 176.863 176.600 0.059 0.000 1.021 51 E CA 0.043 56.419 56.400 -0.039 0.000 0.887 51 E CB 0.747 30.307 29.700 -0.233 0.000 0.997 51 E HN 0.692 nan 8.360 nan 0.000 0.429 52 A N 4.996 127.911 122.820 0.159 0.000 2.242 52 A HA 0.180 4.500 4.320 0.001 0.000 0.205 52 A C 0.123 177.863 177.584 0.260 0.000 1.353 52 A CA -0.375 51.766 52.037 0.174 0.000 1.005 52 A CB 0.043 19.119 19.000 0.125 0.000 1.127 52 A HN 0.545 nan 8.150 nan 0.000 0.498 53 F N 1.623 121.696 119.950 0.205 0.000 2.456 53 F HA 0.445 4.972 4.527 0.001 0.000 0.358 53 F C 0.580 176.600 175.800 0.367 0.000 1.095 53 F CA -0.251 57.910 58.000 0.269 0.000 1.216 53 F CB 0.279 39.450 39.000 0.285 0.000 1.125 53 F HN 0.198 nan 8.300 nan 0.000 0.549 54 L N 4.551 125.745 121.223 -0.049 0.000 3.760 54 L HA -0.272 4.068 4.340 0.001 0.000 0.604 54 L C -0.232 176.606 176.870 -0.052 0.000 1.108 54 L CA 0.662 55.442 54.840 -0.100 0.000 0.941 54 L CB -1.986 40.008 42.059 -0.109 0.000 1.244 54 L HN 0.699 nan 8.230 nan 0.000 0.789 55 S N -1.430 114.246 115.700 -0.040 0.000 2.615 55 S HA 0.548 5.018 4.470 0.001 0.000 0.269 55 S C 0.623 175.198 174.600 -0.043 0.000 1.161 55 S CA -0.893 57.292 58.200 -0.025 0.000 0.817 55 S CB 2.033 65.316 63.200 0.139 0.000 1.131 55 S HN 0.255 nan 8.310 nan 0.000 0.467 56 E N 0.636 120.808 120.200 -0.046 0.000 2.153 56 E HA -0.021 4.330 4.350 0.001 0.000 0.194 56 E C 0.397 176.979 176.600 -0.029 0.000 0.988 56 E CA 1.150 57.519 56.400 -0.052 0.000 0.811 56 E CB -0.462 29.198 29.700 -0.067 0.000 0.746 56 E HN 0.678 nan 8.360 nan 0.000 0.466 57 M N 1.705 121.303 119.600 -0.004 0.000 3.070 57 M HA -0.028 4.453 4.480 0.001 0.000 0.275 57 M C 1.237 177.533 176.300 -0.007 0.000 1.510 57 M CA -0.186 55.115 55.300 0.003 0.000 1.608 57 M CB 0.436 33.051 32.600 0.024 0.000 1.266 57 M HN -0.123 nan 8.290 nan 0.000 0.514 58 V N -1.506 118.391 119.914 -0.027 0.000 3.305 58 V HA -0.016 4.104 4.120 0.001 0.000 0.269 58 V C 1.129 177.197 176.094 -0.044 0.000 1.157 58 V CA 1.396 63.667 62.300 -0.049 0.000 1.157 58 V CB 0.012 31.803 31.823 -0.053 0.000 0.772 58 V HN 0.745 nan 8.190 nan 0.000 0.498 59 S N -0.041 115.645 115.700 -0.024 0.000 2.937 59 S HA 0.681 5.152 4.470 0.001 0.000 0.252 59 S C 0.846 175.445 174.600 -0.002 0.000 1.022 59 S CA 0.072 58.262 58.200 -0.017 0.000 1.079 59 S CB 0.236 63.426 63.200 -0.017 0.000 1.035 59 S HN 0.938 nan 8.310 nan 0.000 0.594 60 A N 1.622 124.447 122.820 0.009 0.000 2.507 60 A HA 0.434 4.755 4.320 0.001 0.000 0.235 60 A C 0.239 177.840 177.584 0.028 0.000 1.070 60 A CA 0.419 52.469 52.037 0.023 0.000 0.768 60 A CB 0.273 19.297 19.000 0.041 0.000 1.011 60 A HN 0.342 nan 8.150 nan 0.000 0.502 61 Q N 0.829 120.644 119.800 0.025 0.000 2.375 61 Q HA 0.438 4.779 4.340 0.001 0.000 0.271 61 Q C -2.684 173.329 176.000 0.022 0.000 1.074 61 Q CA -2.024 53.793 55.803 0.024 0.000 0.808 61 Q CB 1.763 30.509 28.738 0.013 0.000 1.327 61 Q HN 0.572 nan 8.270 nan 0.000 0.441 62 P HA 0.107 nan 4.420 nan 0.000 0.270 62 P C -0.470 176.828 177.300 -0.003 0.000 1.242 62 P CA 0.054 63.159 63.100 0.009 0.000 0.768 62 P CB 0.299 32.003 31.700 0.005 0.000 0.820 63 L N 3.446 124.663 121.223 -0.009 0.000 2.367 63 L HA 0.188 4.529 4.340 0.001 0.000 0.275 63 L C 1.137 177.995 176.870 -0.019 0.000 1.129 63 L CA -0.518 54.314 54.840 -0.013 0.000 0.839 63 L CB 0.067 42.117 42.059 -0.014 0.000 1.133 63 L HN 0.239 nan 8.230 nan 0.000 0.453 64 Q N 2.137 121.927 119.800 -0.017 0.000 2.304 64 Q HA 0.155 4.496 4.340 0.001 0.000 0.260 64 Q C 1.050 177.037 176.000 -0.021 0.000 0.965 64 Q CA 0.532 56.322 55.803 -0.020 0.000 0.898 64 Q CB 1.321 30.048 28.738 -0.019 0.000 1.196 64 Q HN 0.861 nan 8.270 nan 0.000 0.402 65 G N 3.047 111.832 108.800 -0.024 0.000 2.416 65 G HA2 -0.273 3.688 3.960 0.001 0.000 0.301 65 G HA3 -0.273 3.688 3.960 0.001 0.000 0.301 65 G C -0.072 174.814 174.900 -0.023 0.000 0.985 65 G CA 0.752 45.839 45.100 -0.022 0.000 0.934 65 G HN 0.531 nan 8.290 nan 0.000 0.513 66 E N -1.220 118.964 120.200 -0.027 0.000 2.393 66 E HA 0.455 4.806 4.350 0.001 0.000 0.273 66 E C 0.016 176.594 176.600 -0.037 0.000 0.918 66 E CA -1.106 55.278 56.400 -0.026 0.000 0.773 66 E CB 1.689 31.377 29.700 -0.020 0.000 1.275 66 E HN 0.254 nan 8.360 nan 0.000 0.451 67 R N 1.230 121.709 120.500 -0.035 0.000 2.410 67 R HA 0.253 4.594 4.340 0.001 0.000 0.288 67 R C -0.062 176.218 176.300 -0.033 0.000 1.051 67 R CA -0.407 55.667 56.100 -0.044 0.000 1.021 67 R CB 0.699 30.975 30.300 -0.040 0.000 1.032 67 R HN 0.276 nan 8.270 nan 0.000 0.481 68 N N 4.033 122.709 118.700 -0.039 0.000 2.558 68 N HA 0.062 4.803 4.740 0.001 0.000 0.242 68 N C 0.556 176.057 175.510 -0.015 0.000 0.979 68 N CA -0.250 52.787 53.050 -0.021 0.000 0.931 68 N CB 1.077 39.553 38.487 -0.017 0.000 1.122 68 N HN 0.492 nan 8.380 nan 0.000 0.508 69 M N 1.237 120.834 119.600 -0.005 0.000 2.156 69 M HA -0.086 4.394 4.480 0.001 0.000 0.264 69 M C 1.897 178.209 176.300 0.020 0.000 1.067 69 M CA 1.051 56.353 55.300 0.003 0.000 1.131 69 M CB -1.351 31.252 32.600 0.005 0.000 1.368 69 M HN 0.444 nan 8.290 nan 0.000 0.416 70 S N 1.094 116.807 115.700 0.021 0.000 2.359 70 S HA -0.239 4.231 4.470 0.001 0.000 0.222 70 S C 1.942 176.575 174.600 0.055 0.000 1.038 70 S CA 1.908 60.127 58.200 0.032 0.000 1.051 70 S CB -0.771 62.443 63.200 0.023 0.000 0.944 70 S HN 0.432 nan 8.310 nan 0.000 0.433 71 M N 2.180 121.816 119.600 0.059 0.000 2.073 71 M HA -0.174 4.306 4.480 0.001 0.000 0.258 71 M C 1.967 178.354 176.300 0.144 0.000 1.070 71 M CA 1.737 57.101 55.300 0.106 0.000 1.103 71 M CB -0.706 31.933 32.600 0.065 0.000 1.321 71 M HN 0.313 nan 8.290 nan 0.000 0.405 72 E N -0.740 119.492 120.200 0.054 0.000 2.035 72 E HA -0.265 4.085 4.350 0.001 0.000 0.204 72 E C 2.117 178.791 176.600 0.123 0.000 1.025 72 E CA 1.853 58.281 56.400 0.047 0.000 0.835 72 E CB -0.619 29.079 29.700 -0.002 0.000 0.764 72 E HN 0.598 nan 8.360 nan 0.000 0.457 73 S N 0.500 116.256 115.700 0.095 0.000 2.381 73 S HA -0.206 4.264 4.470 0.001 0.000 0.230 73 S C 2.032 176.720 174.600 0.147 0.000 1.052 73 S CA 1.245 59.508 58.200 0.105 0.000 1.068 73 S CB -0.305 62.939 63.200 0.074 0.000 0.918 73 S HN 0.174 nan 8.310 nan 0.000 0.448 74 L N -0.727 120.583 121.223 0.144 0.000 2.083 74 L HA -0.133 4.207 4.340 0.001 0.000 0.209 74 L C 2.264 179.232 176.870 0.164 0.000 1.083 74 L CA 1.480 56.397 54.840 0.128 0.000 0.752 74 L CB -0.563 41.549 42.059 0.088 0.000 0.899 74 L HN 0.373 nan 8.230 nan 0.000 0.433 75 Y N 0.355 120.690 120.300 0.059 0.000 2.293 75 Y HA -0.197 4.353 4.550 0.000 0.000 0.291 75 Y C 2.506 178.443 175.900 0.062 0.000 1.137 75 Y CA 1.152 59.280 58.100 0.047 0.000 1.202 75 Y CB -0.222 38.252 38.460 0.022 0.000 0.990 75 Y HN 0.218 nan 8.280 nan 0.000 0.537 76 E N -1.414 118.919 120.200 0.221 0.000 2.268 76 E HA -0.248 4.102 4.350 0.001 0.000 0.195 76 E C 1.564 178.258 176.600 0.157 0.000 0.995 76 E CA 0.927 57.420 56.400 0.156 0.000 0.836 76 E CB -0.350 29.424 29.700 0.124 0.000 0.763 76 E HN 0.580 nan 8.360 nan 0.000 0.491 77 Y N 0.884 121.221 120.300 0.062 0.000 2.256 77 Y HA -0.168 4.383 4.550 0.001 0.000 0.288 77 Y C 2.229 178.168 175.900 0.064 0.000 1.155 77 Y CA 1.716 59.847 58.100 0.053 0.000 1.203 77 Y CB -0.306 38.167 38.460 0.021 0.000 0.980 77 Y HN 0.000 nan 8.280 nan 0.000 0.530 78 G N -1.477 107.388 108.800 0.108 0.000 2.464 78 G HA2 -0.176 3.785 3.960 0.001 0.000 0.217 78 G HA3 -0.176 3.785 3.960 0.001 0.000 0.217 78 G C 1.632 176.571 174.900 0.065 0.000 1.138 78 G CA 0.800 45.928 45.100 0.047 0.000 0.793 78 G HN 0.492 nan 8.290 nan 0.000 0.539 79 S N -0.582 115.192 115.700 0.124 0.000 2.524 79 S HA 0.224 4.695 4.470 0.001 0.000 0.216 79 S C 2.029 176.788 174.600 0.265 0.000 0.987 79 S CA -0.069 58.294 58.200 0.272 0.000 0.909 79 S CB 0.202 63.576 63.200 0.290 0.000 0.781 79 S HN 0.329 nan 8.310 nan 0.000 0.521 80 R N 0.546 121.129 120.500 0.137 0.000 2.087 80 R HA 0.378 4.719 4.340 0.001 0.000 0.216 80 R C 2.120 178.501 176.300 0.135 0.000 1.114 80 R CA 1.124 57.303 56.100 0.131 0.000 1.002 80 R CB -0.097 30.219 30.300 0.027 0.000 0.903 80 R HN 0.499 nan 8.270 nan 0.000 0.445 81 A N -0.833 121.911 122.820 -0.126 0.000 1.917 81 A HA 0.249 4.569 4.320 0.001 0.000 0.200 81 A C 2.011 179.520 177.584 -0.124 0.000 1.671 81 A CA 0.531 52.462 52.037 -0.177 0.000 1.034 81 A CB -0.593 18.101 19.000 -0.510 0.000 1.057 81 A HN 0.337 nan 8.150 nan 0.000 0.507 82 G N 0.006 108.619 108.800 -0.313 0.000 2.459 82 G HA2 -0.153 3.808 3.960 0.001 0.000 0.217 82 G HA3 -0.153 3.808 3.960 0.001 0.000 0.217 82 G C 1.621 176.524 174.900 0.005 0.000 1.183 82 G CA 1.558 46.623 45.100 -0.058 0.000 0.776 82 G HN 0.737 nan 8.290 nan 0.000 0.552 83 V N -0.054 119.825 119.914 -0.058 0.000 2.317 83 V HA -0.226 3.894 4.120 0.001 0.000 0.251 83 V C 2.417 178.384 176.094 -0.212 0.000 1.065 83 V CA 2.501 64.688 62.300 -0.188 0.000 1.049 83 V CB -0.386 31.210 31.823 -0.378 0.000 0.651 83 V HN 0.632 nan 8.190 nan 0.000 0.450 84 W N 0.326 121.611 121.300 -0.025 0.000 2.436 84 W HA 0.006 4.666 4.660 0.001 0.000 0.284 84 W C 2.671 179.193 176.519 0.004 0.000 1.225 84 W CA 1.158 58.491 57.345 -0.020 0.000 1.271 84 W CB -0.324 29.123 29.460 -0.023 0.000 1.114 84 W HN 0.211 nan 8.180 nan 0.000 0.559 85 R N 0.870 121.499 120.500 0.215 0.000 2.119 85 R HA -0.050 4.290 4.340 0.001 0.000 0.222 85 R C 1.655 178.043 176.300 0.145 0.000 1.088 85 R CA 1.379 57.573 56.100 0.158 0.000 0.984 85 R CB -0.729 29.646 30.300 0.125 0.000 0.884 85 R HN 0.209 nan 8.270 nan 0.000 0.447 86 I N 1.224 121.872 120.570 0.129 0.000 2.252 86 I HA -0.250 3.921 4.170 0.001 0.000 0.245 86 I C 2.276 178.515 176.117 0.204 0.000 1.102 86 I CA 1.086 62.482 61.300 0.159 0.000 1.385 86 I CB -0.154 37.894 38.000 0.081 0.000 1.064 86 I HN 0.164 nan 8.210 nan 0.000 0.414 87 L N 0.423 121.714 121.223 0.113 0.000 2.027 87 L HA -0.206 4.134 4.340 0.001 0.000 0.206 87 L C 2.601 179.588 176.870 0.195 0.000 1.074 87 L CA 1.428 56.344 54.840 0.127 0.000 0.745 87 L CB -0.558 41.536 42.059 0.059 0.000 0.898 87 L HN 0.168 nan 8.230 nan 0.000 0.433 88 K N -0.201 120.304 120.400 0.175 0.000 2.103 88 K HA -0.231 4.089 4.320 0.001 0.000 0.207 88 K C 2.023 178.706 176.600 0.138 0.000 1.048 88 K CA 1.300 57.671 56.287 0.140 0.000 0.930 88 K CB -0.354 32.215 32.500 0.114 0.000 0.716 88 K HN 0.143 nan 8.250 nan 0.000 0.444 89 L N 0.370 121.696 121.223 0.172 0.000 2.005 89 L HA -0.096 4.244 4.340 0.001 0.000 0.207 89 L C 2.032 178.986 176.870 0.140 0.000 1.072 89 L CA 1.590 56.520 54.840 0.151 0.000 0.744 89 L CB -0.560 41.567 42.059 0.114 0.000 0.895 89 L HN -0.012 nan 8.230 nan 0.000 0.433 90 F N 0.356 120.327 119.950 0.035 0.000 2.102 90 F HA -0.208 4.319 4.527 0.000 0.000 0.298 90 F C 2.636 178.463 175.800 0.045 0.000 1.105 90 F CA 2.017 60.009 58.000 -0.014 0.000 1.239 90 F CB -0.490 38.445 39.000 -0.109 0.000 0.991 90 F HN 0.098 nan 8.300 nan 0.000 0.474 91 K N 0.720 121.267 120.400 0.245 0.000 2.044 91 K HA -0.230 4.091 4.320 0.001 0.000 0.210 91 K C 2.125 178.745 176.600 0.033 0.000 1.049 91 K CA 1.458 57.825 56.287 0.132 0.000 0.927 91 K CB -0.383 32.182 32.500 0.109 0.000 0.713 91 K HN 0.237 nan 8.250 nan 0.000 0.443 92 A N -0.225 122.596 122.820 0.001 0.000 2.121 92 A HA -0.066 4.254 4.320 0.001 0.000 0.218 92 A C 1.285 178.661 177.584 -0.346 0.000 1.154 92 A CA 0.908 52.850 52.037 -0.158 0.000 0.679 92 A CB -0.330 18.565 19.000 -0.176 0.000 0.795 92 A HN 0.377 nan 8.150 nan 0.000 0.458 93 F N -1.160 118.695 119.950 -0.158 0.000 2.639 93 F HA 0.206 4.733 4.527 0.001 0.000 0.302 93 F C 0.697 176.354 175.800 -0.237 0.000 1.097 93 F CA 0.072 57.927 58.000 -0.242 0.000 1.294 93 F CB 0.351 39.117 39.000 -0.390 0.000 1.027 93 F HN 0.276 nan 8.300 nan 0.000 0.550 94 D N 1.540 121.916 120.400 -0.039 0.000 2.983 94 D HA -0.245 4.396 4.640 0.001 0.000 0.225 94 D C 0.016 176.301 176.300 -0.026 0.000 1.174 94 D CA 0.833 54.814 54.000 -0.032 0.000 0.831 94 D CB -1.014 39.751 40.800 -0.058 0.000 1.104 94 D HN 0.451 nan 8.370 nan 0.000 0.421 95 I N -2.358 118.207 120.570 -0.009 0.000 2.525 95 I HA 0.732 4.903 4.170 0.001 0.000 0.301 95 I C -2.514 173.710 176.117 0.179 0.000 0.992 95 I CA -1.932 59.366 61.300 -0.003 0.000 1.162 95 I CB 2.292 40.149 38.000 -0.238 0.000 1.332 95 I HN -0.238 nan 8.210 nan 0.000 0.458 96 P HA 0.525 nan 4.420 nan 0.000 0.281 96 P C -1.443 175.859 177.300 0.003 0.000 1.281 96 P CA -0.612 62.617 63.100 0.216 0.000 0.811 96 P CB 2.034 33.819 31.700 0.142 0.000 1.154 97 L N -0.818 120.330 121.223 -0.125 0.000 2.445 97 L HA 0.405 4.746 4.340 0.001 0.000 0.262 97 L C -0.181 176.540 176.870 -0.247 0.000 0.974 97 L CA -0.388 54.188 54.840 -0.441 0.000 0.822 97 L CB 2.483 43.887 42.059 -1.092 0.000 1.339 97 L HN 0.233 nan 8.230 nan 0.000 0.409 98 T N 3.625 118.017 114.554 -0.270 0.000 2.767 98 T HA 0.532 4.882 4.350 0.001 0.000 0.284 98 T C -0.143 174.353 174.700 -0.340 0.000 0.973 98 T CA -0.211 61.751 62.100 -0.230 0.000 0.996 98 T CB 0.682 69.411 68.868 -0.231 0.000 0.927 98 T HN 0.212 nan 8.240 nan 0.000 0.456 99 I N 4.496 124.943 120.570 -0.204 0.000 2.330 99 I HA 0.265 4.436 4.170 0.001 0.000 0.286 99 I C -0.454 175.656 176.117 -0.012 0.000 1.025 99 I CA -0.664 60.528 61.300 -0.181 0.000 1.197 99 I CB 0.644 38.569 38.000 -0.126 0.000 1.358 99 I HN 0.464 nan 8.210 nan 0.000 0.467 100 F N 5.024 124.864 119.950 -0.184 0.000 2.502 100 F HA 0.308 4.835 4.527 0.000 0.000 0.371 100 F C 0.827 176.635 175.800 0.014 0.000 1.083 100 F CA -0.860 57.039 58.000 -0.170 0.000 1.174 100 F CB 0.416 39.128 39.000 -0.480 0.000 1.096 100 F HN 0.433 nan 8.300 nan 0.000 0.545 101 A N 4.420 127.389 122.820 0.247 0.000 2.357 101 A HA 0.651 4.971 4.320 0.001 0.000 0.295 101 A C -0.961 176.705 177.584 0.136 0.000 1.121 101 A CA -0.724 51.441 52.037 0.213 0.000 0.742 101 A CB 0.790 19.880 19.000 0.150 0.000 1.181 101 A HN 0.394 nan 8.150 nan 0.000 0.454 102 V N 2.876 122.850 119.914 0.100 0.000 2.521 102 V HA 0.254 4.374 4.120 0.001 0.000 0.286 102 V C 1.762 177.877 176.094 0.034 0.000 1.034 102 V CA 0.588 62.871 62.300 -0.029 0.000 1.045 102 V CB 0.399 32.169 31.823 -0.089 0.000 0.974 102 V HN 1.167 nan 8.190 nan 0.000 0.480 103 A N 4.782 127.640 122.820 0.062 0.000 1.873 103 A HA -0.268 4.052 4.320 0.001 0.000 0.218 103 A C 2.058 179.718 177.584 0.126 0.000 1.193 103 A CA 2.564 54.696 52.037 0.158 0.000 0.629 103 A CB -0.539 18.665 19.000 0.339 0.000 0.826 103 A HN 0.899 nan 8.150 nan 0.000 0.447 104 M N -0.505 119.098 119.600 0.005 0.000 2.065 104 M HA -0.157 4.324 4.480 0.001 0.000 0.259 104 M C 2.346 178.635 176.300 -0.020 0.000 1.071 104 M CA 2.018 57.268 55.300 -0.083 0.000 1.109 104 M CB -0.357 32.024 32.600 -0.366 0.000 1.313 104 M HN 0.452 nan 8.290 nan 0.000 0.408 105 A N 0.250 123.051 122.820 -0.032 0.000 1.881 105 A HA -0.252 4.068 4.320 0.001 0.000 0.219 105 A C 2.320 180.064 177.584 0.266 0.000 1.215 105 A CA 2.809 54.850 52.037 0.007 0.000 0.648 105 A CB -1.625 17.281 19.000 -0.157 0.000 0.832 105 A HN 0.713 nan 8.150 nan 0.000 0.455 106 A N -1.557 121.437 122.820 0.290 0.000 1.858 106 A HA -0.238 4.083 4.320 0.001 0.000 0.216 106 A C 2.135 179.825 177.584 0.176 0.000 1.190 106 A CA 2.047 54.230 52.037 0.244 0.000 0.617 106 A CB -0.833 18.253 19.000 0.144 0.000 0.827 106 A HN 0.674 nan 8.150 nan 0.000 0.443 107 Q N -0.549 119.335 119.800 0.139 0.000 2.007 107 Q HA -0.302 4.038 4.340 0.001 0.000 0.214 107 Q C 2.067 178.145 176.000 0.130 0.000 1.031 107 Q CA 2.653 58.526 55.803 0.117 0.000 0.886 107 Q CB -0.231 28.569 28.738 0.104 0.000 0.992 107 Q HN 0.699 nan 8.270 nan 0.000 0.415 108 R N -1.090 119.490 120.500 0.134 0.000 2.357 108 R HA -0.043 4.298 4.340 0.001 0.000 0.202 108 R C 0.347 176.769 176.300 0.203 0.000 1.047 108 R CA 0.734 56.912 56.100 0.131 0.000 1.034 108 R CB -0.158 30.200 30.300 0.096 0.000 0.875 108 R HN 0.390 nan 8.270 nan 0.000 0.473 109 H N -0.540 118.606 119.070 0.127 0.000 2.643 109 H HA 0.148 4.704 4.556 0.000 0.000 0.229 109 H C -2.225 173.136 175.328 0.055 0.000 1.410 109 H CA -1.795 54.323 56.048 0.117 0.000 1.458 109 H CB 1.359 31.224 29.762 0.172 0.000 1.792 109 H HN -0.089 nan 8.280 nan 0.000 0.563 110 P HA -0.068 nan 4.420 nan 0.000 0.220 110 P C 0.856 178.168 177.300 0.020 0.000 1.152 110 P CA 0.771 63.914 63.100 0.071 0.000 0.812 110 P CB 0.448 32.198 31.700 0.084 0.000 0.792 111 D N -0.221 120.240 120.400 0.102 0.000 2.172 111 D HA -0.156 4.484 4.640 0.001 0.000 0.196 111 D C 1.877 178.148 176.300 -0.049 0.000 0.999 111 D CA 0.907 54.966 54.000 0.099 0.000 0.856 111 D CB -1.281 39.682 40.800 0.272 0.000 0.934 111 D HN 0.057 nan 8.370 nan 0.000 0.453 112 V N 0.088 119.771 119.914 -0.385 0.000 2.878 112 V HA -0.083 4.038 4.120 0.001 0.000 0.250 112 V C 1.683 177.489 176.094 -0.480 0.000 1.075 112 V CA 0.563 62.457 62.300 -0.678 0.000 1.096 112 V CB -0.145 30.889 31.823 -1.316 0.000 0.724 112 V HN 0.032 nan 8.190 nan 0.000 0.467 113 I N 0.239 120.614 120.570 -0.324 0.000 2.394 113 I HA -0.102 4.068 4.170 0.001 0.000 0.251 113 I C 2.560 178.594 176.117 -0.138 0.000 1.136 113 I CA 1.256 62.427 61.300 -0.216 0.000 1.425 113 I CB -1.450 36.484 38.000 -0.110 0.000 1.079 113 I HN 0.313 nan 8.210 nan 0.000 0.425 114 R N 0.720 121.159 120.500 -0.102 0.000 2.066 114 R HA -0.054 4.287 4.340 0.001 0.000 0.232 114 R C 2.346 178.613 176.300 -0.055 0.000 1.131 114 R CA 1.503 57.571 56.100 -0.054 0.000 0.955 114 R CB -0.491 29.800 30.300 -0.015 0.000 0.851 114 R HN 0.340 nan 8.270 nan 0.000 0.432 115 A N 1.155 123.939 122.820 -0.060 0.000 1.940 115 A HA -0.207 4.113 4.320 0.001 0.000 0.219 115 A C 2.201 179.738 177.584 -0.078 0.000 1.176 115 A CA 1.584 53.608 52.037 -0.021 0.000 0.631 115 A CB -0.441 18.586 19.000 0.045 0.000 0.814 115 A HN 0.211 nan 8.150 nan 0.000 0.446 116 M N -0.884 118.638 119.600 -0.130 0.000 2.099 116 M HA -0.126 4.354 4.480 0.001 0.000 0.262 116 M C 2.109 178.340 176.300 -0.114 0.000 1.067 116 M CA 1.543 56.786 55.300 -0.094 0.000 1.124 116 M CB -0.468 32.069 32.600 -0.105 0.000 1.353 116 M HN 0.241 nan 8.290 nan 0.000 0.410 117 V N 0.516 120.378 119.914 -0.087 0.000 2.332 117 V HA -0.273 3.848 4.120 0.001 0.000 0.248 117 V C 2.610 178.648 176.094 -0.094 0.000 1.055 117 V CA 2.019 64.277 62.300 -0.070 0.000 1.038 117 V CB -1.439 30.360 31.823 -0.041 0.000 0.651 117 V HN 0.547 nan 8.190 nan 0.000 0.450 118 A N 0.013 122.781 122.820 -0.087 0.000 2.019 118 A HA -0.059 4.262 4.320 0.001 0.000 0.219 118 A C 2.350 179.854 177.584 -0.134 0.000 1.164 118 A CA 1.828 53.816 52.037 -0.081 0.000 0.644 118 A CB -0.628 18.342 19.000 -0.050 0.000 0.805 118 A HN 0.601 nan 8.150 nan 0.000 0.449 119 A N -1.834 120.848 122.820 -0.230 0.000 2.067 119 A HA 0.341 4.662 4.320 0.001 0.000 0.219 119 A C 1.969 179.267 177.584 -0.476 0.000 1.158 119 A CA 1.520 53.308 52.037 -0.414 0.000 0.661 119 A CB -0.826 17.761 19.000 -0.689 0.000 0.801 119 A HN 1.895 nan 8.150 nan 0.000 0.452 120 G N -1.925 106.683 108.800 -0.321 0.000 2.159 120 G HA2 -0.225 3.736 3.960 0.001 0.000 0.227 120 G HA3 -0.225 3.736 3.960 0.001 0.000 0.227 120 G C 0.017 174.864 174.900 -0.088 0.000 0.986 120 G CA 0.261 45.267 45.100 -0.157 0.000 0.651 120 G HN 0.801 nan 8.290 nan 0.000 0.523 121 H N 0.389 119.433 119.070 -0.044 0.000 2.679 121 H HA 0.422 4.979 4.556 0.001 0.000 0.369 121 H C 0.542 175.841 175.328 -0.049 0.000 1.178 121 H CA 0.119 56.127 56.048 -0.066 0.000 1.419 121 H CB 0.857 30.550 29.762 -0.115 0.000 1.458 121 H HN 0.319 nan 8.280 nan 0.000 0.605 122 E N 2.403 122.659 120.200 0.095 0.000 2.223 122 E HA 0.038 4.388 4.350 0.001 0.000 0.282 122 E C -0.527 176.099 176.600 0.043 0.000 1.046 122 E CA -0.741 55.696 56.400 0.061 0.000 0.857 122 E CB 0.392 30.129 29.700 0.062 0.000 1.055 122 E HN 0.309 nan 8.360 nan 0.000 0.409 123 I N 5.562 126.161 120.570 0.048 0.000 2.363 123 I HA 0.021 4.192 4.170 0.001 0.000 0.292 123 I C 0.319 176.488 176.117 0.086 0.000 1.075 123 I CA -0.297 61.032 61.300 0.048 0.000 1.333 123 I CB -0.208 37.812 38.000 0.034 0.000 1.415 123 I HN 0.562 nan 8.210 nan 0.000 0.502 124 C N 5.705 125.076 119.300 0.118 0.000 2.435 124 C HA 0.563 5.023 4.460 0.001 0.000 0.333 124 C C 0.811 175.885 174.990 0.140 0.000 1.202 124 C CA -0.421 58.699 59.018 0.169 0.000 1.830 124 C CB 1.473 29.389 27.740 0.293 0.000 2.326 124 C HN 0.840 nan 8.230 nan 0.000 0.507 125 S N 1.998 117.746 115.700 0.081 0.000 2.531 125 S HA 0.205 4.676 4.470 0.001 0.000 0.279 125 S C 0.392 174.760 174.600 -0.387 0.000 1.305 125 S CA 0.159 58.321 58.200 -0.064 0.000 1.058 125 S CB 0.050 63.322 63.200 0.121 0.000 0.899 125 S HN 0.983 nan 8.310 nan 0.000 0.493 126 H N 2.731 121.493 119.070 -0.514 0.000 2.662 126 H HA 0.399 4.956 4.556 0.001 0.000 0.268 126 H C 0.613 175.548 175.328 -0.655 0.000 1.152 126 H CA 0.123 55.819 56.048 -0.587 0.000 1.072 126 H CB -0.116 29.553 29.762 -0.155 0.000 1.660 126 H HN 1.007 nan 8.280 nan 0.000 0.584 127 G N 0.523 108.789 108.800 -0.890 0.000 2.619 127 G HA2 -0.321 3.639 3.960 0.001 0.000 0.686 127 G HA3 -0.321 3.639 3.960 0.001 0.000 0.686 127 G C -0.556 174.254 174.900 -0.149 0.000 1.256 127 G CA -0.068 44.661 45.100 -0.617 0.000 0.826 127 G HN 0.251 nan 8.290 nan 0.000 0.619 128 Y N 1.400 121.634 120.300 -0.109 0.000 2.243 128 Y HA 0.275 4.825 4.550 0.000 0.000 0.293 128 Y C 1.568 177.383 175.900 -0.142 0.000 1.124 128 Y CA 1.945 59.976 58.100 -0.115 0.000 1.159 128 Y CB 0.224 38.572 38.460 -0.186 0.000 1.008 128 Y HN 0.591 nan 8.280 nan 0.000 0.527 129 R N -1.082 119.252 120.500 -0.276 0.000 2.686 129 R HA 0.080 4.420 4.340 0.001 0.000 0.286 129 R C -1.608 174.688 176.300 -0.006 0.000 0.969 129 R CA -0.780 55.152 56.100 -0.279 0.000 0.898 129 R CB 0.601 30.689 30.300 -0.353 0.000 1.183 129 R HN 0.267 nan 8.270 nan 0.000 0.456 130 W N 6.166 127.358 121.300 -0.180 0.000 1.664 130 W HA 0.276 4.936 4.660 0.001 0.000 0.428 130 W C -0.192 176.288 176.519 -0.065 0.000 0.726 130 W CA -0.437 56.823 57.345 -0.141 0.000 1.774 130 W CB -0.173 29.226 29.460 -0.101 0.000 1.801 130 W HN 0.517 nan 8.180 nan 0.000 0.243 131 I N 0.512 120.931 120.570 -0.252 0.000 3.322 131 I HA 0.543 4.714 4.170 0.001 0.000 0.313 131 I C -0.964 174.955 176.117 -0.329 0.000 1.129 131 I CA -1.145 59.948 61.300 -0.346 0.000 0.963 131 I CB 2.104 39.959 38.000 -0.243 0.000 1.273 131 I HN 0.048 nan 8.210 nan 0.000 0.473 132 D N 1.057 121.259 120.400 -0.330 0.000 2.280 132 D HA 0.239 4.880 4.640 0.001 0.000 0.243 132 D C -0.820 175.370 176.300 -0.183 0.000 1.129 132 D CA -0.051 53.811 54.000 -0.230 0.000 0.848 132 D CB 0.611 41.255 40.800 -0.260 0.000 1.107 132 D HN 0.445 nan 8.370 nan 0.000 0.471 133 Y N 2.059 122.265 120.300 -0.158 0.000 2.547 133 Y HA 0.098 4.648 4.550 0.001 0.000 0.325 133 Y C 1.818 177.623 175.900 -0.159 0.000 1.165 133 Y CA -0.172 57.868 58.100 -0.100 0.000 1.300 133 Y CB -0.054 38.381 38.460 -0.042 0.000 1.126 133 Y HN 0.572 nan 8.280 nan 0.000 0.513 134 Q N -0.969 118.716 119.800 -0.193 0.000 2.378 134 Q HA -0.104 4.237 4.340 0.001 0.000 0.205 134 Q C 0.274 175.940 176.000 -0.557 0.000 0.954 134 Q CA 1.740 57.278 55.803 -0.442 0.000 0.901 134 Q CB -0.000 28.306 28.738 -0.720 0.000 0.981 134 Q HN 0.530 nan 8.270 nan 0.000 0.483 135 Y N -1.230 119.047 120.300 -0.038 0.000 2.425 135 Y HA 0.325 4.876 4.550 0.001 0.000 0.261 135 Y C 0.458 176.326 175.900 -0.055 0.000 1.084 135 Y CA -0.660 57.414 58.100 -0.044 0.000 1.248 135 Y CB 0.010 38.437 38.460 -0.055 0.000 1.270 135 Y HN 0.070 nan 8.280 nan 0.000 0.524 136 M N 2.555 122.177 119.600 0.036 0.000 2.216 136 M HA -0.047 4.433 4.480 0.001 0.000 0.328 136 M C 0.130 176.428 176.300 -0.003 0.000 1.062 136 M CA 0.299 55.581 55.300 -0.031 0.000 1.012 136 M CB 0.456 32.990 32.600 -0.110 0.000 1.622 136 M HN 0.302 nan 8.290 nan 0.000 0.448 137 D N 3.386 123.770 120.400 -0.027 0.000 2.378 137 D HA -0.104 4.536 4.640 0.001 0.000 0.238 137 D C 0.265 176.558 176.300 -0.012 0.000 1.180 137 D CA -0.068 53.922 54.000 -0.017 0.000 0.895 137 D CB 0.408 41.192 40.800 -0.028 0.000 1.192 137 D HN 0.828 nan 8.370 nan 0.000 0.438 138 E N 0.480 120.676 120.200 -0.008 0.000 2.208 138 E HA -0.138 4.212 4.350 0.001 0.000 0.193 138 E C 1.744 178.335 176.600 -0.014 0.000 0.988 138 E CA 0.762 57.157 56.400 -0.009 0.000 0.828 138 E CB 0.017 29.709 29.700 -0.014 0.000 0.763 138 E HN 0.582 nan 8.360 nan 0.000 0.478 139 A N 0.962 123.771 122.820 -0.019 0.000 1.854 139 A HA -0.171 4.149 4.320 0.001 0.000 0.214 139 A C 2.111 179.679 177.584 -0.027 0.000 1.192 139 A CA 1.169 53.194 52.037 -0.021 0.000 0.611 139 A CB -0.505 18.483 19.000 -0.020 0.000 0.832 139 A HN 0.260 nan 8.150 nan 0.000 0.442 140 Q N -0.696 119.068 119.800 -0.059 0.000 2.112 140 Q HA -0.281 4.060 4.340 0.001 0.000 0.206 140 Q C 2.095 178.016 176.000 -0.132 0.000 0.987 140 Q CA 2.067 57.785 55.803 -0.142 0.000 0.858 140 Q CB -0.158 28.447 28.738 -0.220 0.000 0.905 140 Q HN 0.821 nan 8.270 nan 0.000 0.420 141 E N 0.225 120.423 120.200 -0.003 0.000 2.023 141 E HA -0.239 4.111 4.350 0.001 0.000 0.196 141 E C 2.075 178.741 176.600 0.111 0.000 1.003 141 E CA 1.122 57.618 56.400 0.160 0.000 0.809 141 E CB -0.015 29.767 29.700 0.137 0.000 0.755 141 E HN 0.154 nan 8.360 nan 0.000 0.449 142 R N 0.378 120.893 120.500 0.025 0.000 2.094 142 R HA -0.221 4.119 4.340 0.001 0.000 0.239 142 R C 2.295 178.621 176.300 0.042 0.000 1.137 142 R CA 1.870 57.969 56.100 -0.000 0.000 0.943 142 R CB -0.164 30.125 30.300 -0.018 0.000 0.850 142 R HN 0.066 nan 8.270 nan 0.000 0.433 143 E N 0.005 120.234 120.200 0.048 0.000 2.085 143 E HA -0.183 4.168 4.350 0.001 0.000 0.194 143 E C 1.732 178.419 176.600 0.146 0.000 0.994 143 E CA 1.549 57.986 56.400 0.062 0.000 0.801 143 E CB -0.400 29.323 29.700 0.039 0.000 0.743 143 E HN 0.521 nan 8.360 nan 0.000 0.453 144 H N -0.366 118.769 119.070 0.108 0.000 2.254 144 H HA -0.193 4.364 4.556 0.001 0.000 0.294 144 H C 2.333 177.776 175.328 0.192 0.000 1.071 144 H CA 1.739 57.911 56.048 0.207 0.000 1.228 144 H CB -0.229 29.799 29.762 0.443 0.000 1.358 144 H HN 0.213 nan 8.280 nan 0.000 0.495 145 M N 0.883 120.691 119.600 0.347 0.000 2.108 145 M HA -0.226 4.254 4.480 0.001 0.000 0.257 145 M C 1.901 178.314 176.300 0.187 0.000 1.071 145 M CA 1.641 57.097 55.300 0.259 0.000 1.093 145 M CB -0.191 32.317 32.600 -0.152 0.000 1.345 145 M HN 0.233 nan 8.290 nan 0.000 0.403 146 L N -0.093 121.188 121.223 0.097 0.000 1.961 146 L HA -0.229 4.111 4.340 0.001 0.000 0.210 146 L C 2.592 179.478 176.870 0.028 0.000 1.072 146 L CA 1.870 56.738 54.840 0.046 0.000 0.749 146 L CB -1.093 40.975 42.059 0.016 0.000 0.889 146 L HN 0.338 nan 8.230 nan 0.000 0.432 147 E N 0.462 120.643 120.200 -0.032 0.000 2.065 147 E HA -0.267 4.083 4.350 0.001 0.000 0.201 147 E C 2.062 178.600 176.600 -0.103 0.000 1.016 147 E CA 1.927 58.224 56.400 -0.172 0.000 0.818 147 E CB -0.331 29.073 29.700 -0.493 0.000 0.749 147 E HN 0.402 nan 8.360 nan 0.000 0.453 148 A N 0.416 123.248 122.820 0.020 0.000 1.884 148 A HA -0.252 4.068 4.320 0.001 0.000 0.219 148 A C 2.431 180.122 177.584 0.179 0.000 1.197 148 A CA 2.167 54.313 52.037 0.182 0.000 0.637 148 A CB -1.021 18.188 19.000 0.348 0.000 0.827 148 A HN 0.369 nan 8.150 nan 0.000 0.450 149 I N -0.989 119.705 120.570 0.206 0.000 2.091 149 I HA -0.343 3.828 4.170 0.001 0.000 0.239 149 I C 2.755 178.914 176.117 0.071 0.000 1.061 149 I CA 1.931 63.321 61.300 0.149 0.000 1.317 149 I CB -0.525 37.530 38.000 0.092 0.000 1.031 149 I HN 0.293 nan 8.210 nan 0.000 0.401 150 R N 0.625 121.147 120.500 0.037 0.000 2.133 150 R HA -0.230 4.111 4.340 0.001 0.000 0.245 150 R C 2.339 178.656 176.300 0.027 0.000 1.137 150 R CA 1.999 58.109 56.100 0.016 0.000 0.947 150 R CB -0.750 29.547 30.300 -0.005 0.000 0.865 150 R HN 0.352 nan 8.270 nan 0.000 0.437 151 I N 0.852 121.445 120.570 0.038 0.000 2.099 151 I HA -0.343 3.828 4.170 0.001 0.000 0.239 151 I C 2.360 178.513 176.117 0.059 0.000 1.066 151 I CA 1.570 62.903 61.300 0.055 0.000 1.324 151 I CB -0.341 37.710 38.000 0.086 0.000 1.037 151 I HN 0.132 nan 8.210 nan 0.000 0.401 152 L N -0.340 120.927 121.223 0.073 0.000 1.994 152 L HA -0.219 4.121 4.340 0.001 0.000 0.208 152 L C 2.671 179.569 176.870 0.047 0.000 1.071 152 L CA 1.908 56.789 54.840 0.067 0.000 0.745 152 L CB -1.562 40.550 42.059 0.087 0.000 0.892 152 L HN 0.321 nan 8.230 nan 0.000 0.431 153 T N -0.707 113.872 114.554 0.041 0.000 2.570 153 T HA -0.267 4.083 4.350 0.001 0.000 0.266 153 T C 1.698 176.411 174.700 0.021 0.000 1.071 153 T CA 1.690 63.804 62.100 0.024 0.000 1.172 153 T CB -0.511 68.364 68.868 0.012 0.000 0.864 153 T HN 0.352 nan 8.240 nan 0.000 0.421 154 E N 0.705 120.918 120.200 0.022 0.000 2.169 154 E HA -0.147 4.204 4.350 0.001 0.000 0.202 154 E C 2.136 178.751 176.600 0.024 0.000 1.016 154 E CA 1.076 57.489 56.400 0.021 0.000 0.817 154 E CB -0.325 29.389 29.700 0.023 0.000 0.736 154 E HN 0.435 nan 8.360 nan 0.000 0.462 155 L N -0.040 121.200 121.223 0.029 0.000 2.509 155 L HA -0.033 4.308 4.340 0.001 0.000 0.222 155 L C 2.244 179.124 176.870 0.017 0.000 1.123 155 L CA 1.150 56.006 54.840 0.026 0.000 0.856 155 L CB 0.246 42.325 42.059 0.034 0.000 0.985 155 L HN 0.206 nan 8.230 nan 0.000 0.456 156 T N -6.313 108.251 114.554 0.018 0.000 2.986 156 T HA 0.311 4.662 4.350 0.001 0.000 0.264 156 T C 1.356 176.064 174.700 0.012 0.000 0.964 156 T CA 0.566 62.673 62.100 0.012 0.000 0.895 156 T CB 1.117 69.994 68.868 0.016 0.000 1.163 156 T HN 0.298 nan 8.240 nan 0.000 0.517 157 G N 1.806 110.614 108.800 0.013 0.000 2.900 157 G HA2 -0.246 3.715 3.960 0.001 0.000 0.223 157 G HA3 -0.246 3.715 3.960 0.001 0.000 0.223 157 G C -0.101 174.805 174.900 0.011 0.000 1.293 157 G CA 0.135 45.242 45.100 0.011 0.000 0.792 157 G HN 0.693 nan 8.290 nan 0.000 0.527 158 E N 1.700 121.909 120.200 0.014 0.000 2.301 158 E HA 0.471 4.821 4.350 0.001 0.000 0.275 158 E C 0.702 177.309 176.600 0.013 0.000 1.030 158 E CA -0.579 55.829 56.400 0.014 0.000 0.852 158 E CB 0.739 30.453 29.700 0.022 0.000 1.060 158 E HN 0.703 nan 8.360 nan 0.000 0.401 159 R N 2.903 123.402 120.500 -0.002 0.000 2.543 159 R HA 0.257 4.597 4.340 0.001 0.000 0.277 159 R C -2.265 174.033 176.300 -0.003 0.000 1.074 159 R CA -1.338 54.753 56.100 -0.015 0.000 1.076 159 R CB -0.066 30.198 30.300 -0.059 0.000 0.993 159 R HN 0.185 nan 8.270 nan 0.000 0.459 160 P HA 0.038 nan 4.420 nan 0.000 0.276 160 P C -0.112 177.207 177.300 0.032 0.000 1.230 160 P CA -0.340 62.805 63.100 0.075 0.000 0.776 160 P CB 0.870 32.672 31.700 0.170 0.000 0.888 161 L N 0.955 122.207 121.223 0.049 0.000 2.408 161 L HA 0.390 4.731 4.340 0.001 0.000 0.215 161 L C 1.354 178.305 176.870 0.135 0.000 1.081 161 L CA 0.259 55.128 54.840 0.048 0.000 0.840 161 L CB -0.872 41.208 42.059 0.035 0.000 1.002 161 L HN 0.297 nan 8.230 nan 0.000 0.468 162 G N -0.820 107.886 108.800 -0.155 0.000 2.400 162 G HA2 0.343 4.304 3.960 0.001 0.000 0.301 162 G HA3 0.343 4.304 3.960 0.001 0.000 0.301 162 G C -1.914 172.993 174.900 0.012 0.000 1.154 162 G CA -0.266 44.513 45.100 -0.534 0.000 0.852 162 G HN 0.148 nan 8.290 nan 0.000 0.511 163 W N 2.720 123.807 121.300 -0.355 0.000 2.998 163 W HA 0.567 5.227 4.660 0.001 0.000 0.335 163 W C -2.590 173.730 176.519 -0.333 0.000 1.110 163 W CA -1.291 55.822 57.345 -0.387 0.000 1.230 163 W CB 2.086 31.070 29.460 -0.793 0.000 1.405 163 W HN 0.457 nan 8.180 nan 0.000 0.493 164 Y N 4.709 124.444 120.300 -0.942 0.000 2.322 164 Y HA 0.255 4.806 4.550 0.001 0.000 0.324 164 Y C 0.442 175.898 175.900 -0.740 0.000 1.027 164 Y CA -0.127 57.447 58.100 -0.878 0.000 1.179 164 Y CB 1.876 39.328 38.460 -1.679 0.000 1.136 164 Y HN 0.340 nan 8.280 nan 0.000 0.449 165 T N 3.555 117.590 114.554 -0.865 0.000 2.852 165 T HA 0.289 4.639 4.350 0.001 0.000 0.256 165 T C 1.224 175.521 174.700 -0.672 0.000 1.038 165 T CA 1.631 63.358 62.100 -0.622 0.000 1.141 165 T CB -0.500 68.233 68.868 -0.226 0.000 0.869 165 T HN 1.159 nan 8.240 nan 0.000 0.439 166 G N 1.451 109.630 108.800 -1.035 0.000 3.298 166 G HA2 -0.229 3.732 3.960 0.001 0.000 0.260 166 G HA3 -0.229 3.732 3.960 0.001 0.000 0.260 166 G C -0.107 174.719 174.900 -0.125 0.000 1.681 166 G CA -0.379 44.432 45.100 -0.482 0.000 1.094 166 G HN 0.465 nan 8.290 nan 0.000 0.575 167 R N 3.050 123.468 120.500 -0.137 0.000 2.878 167 R HA 0.443 4.783 4.340 0.001 0.000 0.239 167 R C 0.892 177.146 176.300 -0.078 0.000 1.515 167 R CA 0.578 56.605 56.100 -0.122 0.000 1.210 167 R CB -0.080 30.069 30.300 -0.251 0.000 1.209 167 R HN 0.727 nan 8.270 nan 0.000 0.610 168 T N -1.518 113.003 114.554 -0.055 0.000 2.754 168 T HA 0.497 4.848 4.350 0.001 0.000 0.286 168 T C 0.875 175.545 174.700 -0.050 0.000 0.997 168 T CA -0.603 61.472 62.100 -0.042 0.000 0.982 168 T CB 1.632 70.476 68.868 -0.040 0.000 1.027 168 T HN 0.440 nan 8.240 nan 0.000 0.529 169 G N -0.559 108.220 108.800 -0.036 0.000 2.735 169 G HA2 0.565 4.525 3.960 0.001 0.000 0.301 169 G HA3 0.565 4.525 3.960 0.001 0.000 0.301 169 G C -2.029 172.832 174.900 -0.066 0.000 1.279 169 G CA -1.782 43.274 45.100 -0.073 0.000 1.019 169 G HN 0.480 nan 8.290 nan 0.000 0.497 170 P HA -0.076 nan 4.420 nan 0.000 0.217 170 P C 0.552 177.826 177.300 -0.044 0.000 1.148 170 P CA 1.179 64.251 63.100 -0.047 0.000 0.828 170 P CB 0.154 31.837 31.700 -0.030 0.000 0.783 171 N N -3.085 115.589 118.700 -0.044 0.000 2.571 171 N HA 0.132 4.872 4.740 0.001 0.000 0.298 171 N C 0.101 175.559 175.510 -0.086 0.000 1.671 171 N CA -0.054 52.961 53.050 -0.059 0.000 0.900 171 N CB 0.326 38.784 38.487 -0.049 0.000 1.365 171 N HN -0.040 nan 8.380 nan 0.000 0.493 172 T N 1.217 115.715 114.554 -0.094 0.000 2.684 172 T HA -0.009 4.342 4.350 0.001 0.000 0.253 172 T C 1.957 176.516 174.700 -0.235 0.000 1.057 172 T CA 0.823 62.835 62.100 -0.146 0.000 1.162 172 T CB 0.077 68.883 68.868 -0.103 0.000 0.868 172 T HN 0.268 nan 8.240 nan 0.000 0.409 173 R N 1.042 121.425 120.500 -0.194 0.000 2.091 173 R HA -0.097 4.244 4.340 0.001 0.000 0.238 173 R C 2.677 178.807 176.300 -0.283 0.000 1.136 173 R CA 1.425 57.380 56.100 -0.241 0.000 0.959 173 R CB -0.399 29.812 30.300 -0.149 0.000 0.856 173 R HN 0.370 nan 8.270 nan 0.000 0.437 174 R N 1.593 121.971 120.500 -0.203 0.000 2.103 174 R HA -0.190 4.151 4.340 0.001 0.000 0.234 174 R C 2.255 178.436 176.300 -0.198 0.000 1.132 174 R CA 1.783 57.778 56.100 -0.176 0.000 0.925 174 R CB -0.641 29.590 30.300 -0.114 0.000 0.842 174 R HN 0.175 nan 8.270 nan 0.000 0.430 175 L N 0.734 121.836 121.223 -0.201 0.000 2.064 175 L HA -0.275 4.066 4.340 0.001 0.000 0.216 175 L C 2.623 179.327 176.870 -0.277 0.000 1.077 175 L CA 1.676 56.389 54.840 -0.212 0.000 0.766 175 L CB -0.537 41.386 42.059 -0.226 0.000 0.890 175 L HN 0.183 nan 8.230 nan 0.000 0.435 176 V N -0.491 119.155 119.914 -0.448 0.000 2.233 176 V HA -0.375 3.745 4.120 0.001 0.000 0.247 176 V C 2.435 178.412 176.094 -0.195 0.000 1.050 176 V CA 2.387 64.359 62.300 -0.547 0.000 1.010 176 V CB -0.477 30.844 31.823 -0.836 0.000 0.637 176 V HN 0.400 nan 8.190 nan 0.000 0.444 177 M N -0.587 118.838 119.600 -0.292 0.000 2.195 177 M HA -0.220 4.260 4.480 0.001 0.000 0.260 177 M C 2.120 178.382 176.300 -0.062 0.000 1.066 177 M CA 1.840 57.011 55.300 -0.215 0.000 1.089 177 M CB -0.460 31.975 32.600 -0.275 0.000 1.377 177 M HN 0.410 nan 8.290 nan 0.000 0.411 178 E N -0.569 119.584 120.200 -0.078 0.000 2.230 178 E HA -0.149 4.202 4.350 0.001 0.000 0.192 178 E C 1.921 178.512 176.600 -0.015 0.000 0.987 178 E CA 0.492 56.866 56.400 -0.044 0.000 0.841 178 E CB -0.157 29.504 29.700 -0.064 0.000 0.783 178 E HN 0.503 nan 8.360 nan 0.000 0.481 179 E N 0.420 120.626 120.200 0.009 0.000 2.051 179 E HA -0.192 4.159 4.350 0.001 0.000 0.192 179 E C 1.467 178.071 176.600 0.007 0.000 0.991 179 E CA 1.557 57.970 56.400 0.021 0.000 0.799 179 E CB 0.087 29.840 29.700 0.090 0.000 0.748 179 E HN 0.328 nan 8.360 nan 0.000 0.449 180 G N -0.741 108.095 108.800 0.060 0.000 2.279 180 G HA2 -0.261 3.699 3.960 0.001 0.000 0.223 180 G HA3 -0.261 3.699 3.960 0.001 0.000 0.223 180 G C 1.002 175.914 174.900 0.019 0.000 1.015 180 G CA 0.459 45.589 45.100 0.050 0.000 0.621 180 G HN 0.538 nan 8.290 nan 0.000 0.506 181 G N -0.152 108.570 108.800 -0.129 0.000 3.262 181 G HA2 0.433 4.393 3.960 0.001 0.000 0.228 181 G HA3 0.433 4.393 3.960 0.001 0.000 0.228 181 G C -0.010 174.740 174.900 -0.250 0.000 1.197 181 G CA -0.150 44.829 45.100 -0.202 0.000 0.819 181 G HN 0.314 nan 8.290 nan 0.000 0.531 182 F N 0.937 120.922 119.950 0.060 0.000 2.313 182 F HA 0.389 4.917 4.527 0.001 0.000 0.369 182 F C 1.369 177.250 175.800 0.134 0.000 1.109 182 F CA -1.126 56.915 58.000 0.068 0.000 1.132 182 F CB 1.437 40.480 39.000 0.072 0.000 1.291 182 F HN -0.126 nan 8.300 nan 0.000 0.496 183 L N 3.340 124.714 121.223 0.252 0.000 2.081 183 L HA -0.186 4.154 4.340 0.001 0.000 0.212 183 L C -0.088 176.968 176.870 0.310 0.000 1.080 183 L CA 1.484 56.499 54.840 0.291 0.000 0.754 183 L CB -0.368 41.864 42.059 0.288 0.000 0.893 183 L HN 0.689 nan 8.230 nan 0.000 0.433 184 Y N -2.496 117.864 120.300 0.099 0.000 2.779 184 Y HA 0.530 5.080 4.550 0.001 0.000 0.340 184 Y C -1.589 174.340 175.900 0.049 0.000 1.252 184 Y CA -1.840 56.155 58.100 -0.176 0.000 1.072 184 Y CB 0.681 39.058 38.460 -0.139 0.000 1.343 184 Y HN -0.034 nan 8.280 nan 0.000 0.450 185 D N -0.600 119.918 120.400 0.195 0.000 2.596 185 D HA 0.394 5.034 4.640 0.001 0.000 0.262 185 D C -1.149 175.276 176.300 0.209 0.000 1.210 185 D CA -0.616 53.501 54.000 0.195 0.000 0.873 185 D CB 1.764 42.674 40.800 0.183 0.000 1.408 185 D HN 0.836 nan 8.370 nan 0.000 0.441 186 C N 0.004 119.404 119.300 0.167 0.000 3.365 186 C HA 0.301 4.762 4.460 0.001 0.000 0.266 186 C C 0.324 175.408 174.990 0.156 0.000 1.631 186 C CA -0.560 58.546 59.018 0.146 0.000 1.789 186 C CB -0.736 27.096 27.740 0.154 0.000 3.088 186 C HN 0.458 nan 8.230 nan 0.000 0.547 187 D N 3.224 123.680 120.400 0.093 0.000 2.663 187 D HA 0.054 4.694 4.640 0.001 0.000 0.243 187 D C 0.850 177.087 176.300 -0.105 0.000 1.218 187 D CA 0.780 54.783 54.000 0.004 0.000 0.846 187 D CB 0.332 41.119 40.800 -0.023 0.000 1.014 187 D HN 0.664 nan 8.370 nan 0.000 0.476 188 T N -2.685 111.738 114.554 -0.218 0.000 2.901 188 T HA 0.483 4.833 4.350 0.001 0.000 0.293 188 T C -0.422 173.994 174.700 -0.473 0.000 1.084 188 T CA -0.811 61.176 62.100 -0.188 0.000 1.008 188 T CB 1.317 70.211 68.868 0.044 0.000 1.170 188 T HN -0.032 nan 8.240 nan 0.000 0.509 189 Y N 0.633 121.037 120.300 0.172 0.000 2.517 189 Y HA 0.304 4.854 4.550 0.001 0.000 0.330 189 Y C 0.172 176.140 175.900 0.113 0.000 0.917 189 Y CA -1.086 57.096 58.100 0.138 0.000 1.131 189 Y CB 0.235 38.765 38.460 0.117 0.000 1.175 189 Y HN 0.780 nan 8.280 nan 0.000 0.620 190 D N -2.581 117.939 120.400 0.200 0.000 2.479 190 D HA 0.200 4.841 4.640 0.001 0.000 0.218 190 D C 0.077 176.452 176.300 0.126 0.000 1.177 190 D CA 0.224 54.316 54.000 0.154 0.000 0.830 190 D CB 0.951 41.829 40.800 0.130 0.000 1.014 190 D HN 0.148 nan 8.370 nan 0.000 0.503 191 D N -0.764 119.722 120.400 0.143 0.000 2.713 191 D HA 0.112 4.753 4.640 0.001 0.000 0.306 191 D C -0.646 175.712 176.300 0.097 0.000 1.299 191 D CA -0.320 53.754 54.000 0.124 0.000 0.823 191 D CB 1.662 42.568 40.800 0.176 0.000 1.353 191 D HN -0.254 nan 8.370 nan 0.000 0.447 192 D N 0.000 120.450 120.400 0.084 0.000 2.433 192 D HA 0.270 4.911 4.640 0.001 0.000 0.211 192 D C 0.150 176.487 176.300 0.060 0.000 1.114 192 D CA 0.325 54.358 54.000 0.055 0.000 0.837 192 D CB 1.794 42.616 40.800 0.037 0.000 0.984 192 D HN 0.142 nan 8.370 nan 0.000 0.505 193 L N 0.562 121.823 121.223 0.064 0.000 2.469 193 L HA 0.372 4.713 4.340 0.001 0.000 0.256 193 L C -2.654 174.177 176.870 -0.065 0.000 1.006 193 L CA -2.076 52.759 54.840 -0.010 0.000 0.832 193 L CB 3.072 45.117 42.059 -0.023 0.000 1.421 193 L HN -0.343 nan 8.230 nan 0.000 0.410 194 P HA 0.235 nan 4.420 nan 0.000 0.275 194 P C -1.815 175.275 177.300 -0.351 0.000 1.228 194 P CA 0.038 62.762 63.100 -0.627 0.000 0.786 194 P CB 0.397 31.361 31.700 -1.227 0.000 0.927 195 Y N -1.213 118.901 120.300 -0.310 0.000 2.588 195 Y HA 0.688 5.239 4.550 0.001 0.000 0.343 195 Y C -1.459 174.320 175.900 -0.202 0.000 1.065 195 Y CA -1.725 56.303 58.100 -0.120 0.000 1.038 195 Y CB 0.688 39.050 38.460 -0.163 0.000 1.297 195 Y HN 0.282 nan 8.280 nan 0.000 0.467 196 W N 1.876 123.332 121.300 0.260 0.000 2.287 196 W HA 0.357 5.017 4.660 0.001 0.000 0.313 196 W C 0.233 176.825 176.519 0.121 0.000 1.267 196 W CA -0.269 57.117 57.345 0.068 0.000 1.201 196 W CB 0.953 30.415 29.460 0.002 0.000 1.196 196 W HN 0.448 nan 8.180 nan 0.000 0.536 197 E N 5.680 126.051 120.200 0.284 0.000 2.562 197 E HA -0.078 4.272 4.350 0.001 0.000 0.241 197 E C -1.139 175.598 176.600 0.230 0.000 1.136 197 E CA -1.341 55.216 56.400 0.261 0.000 0.952 197 E CB 0.382 30.250 29.700 0.280 0.000 0.975 197 E HN 0.156 nan 8.360 nan 0.000 0.494 198 P HA -0.165 nan 4.420 nan 0.000 0.214 198 P C -0.447 176.937 177.300 0.141 0.000 1.163 198 P CA 1.213 64.430 63.100 0.195 0.000 0.883 198 P CB 0.152 31.938 31.700 0.142 0.000 0.788 199 N N 0.507 119.269 118.700 0.102 0.000 3.322 199 N HA 0.124 4.864 4.740 0.001 0.000 0.290 199 N C -0.160 175.376 175.510 0.044 0.000 1.297 199 N CA -0.243 52.846 53.050 0.064 0.000 1.167 199 N CB -0.619 37.890 38.487 0.036 0.000 1.434 199 N HN 0.174 nan 8.380 nan 0.000 0.526 200 N N 1.906 120.642 118.700 0.059 0.000 2.411 200 N HA 0.095 4.835 4.740 0.001 0.000 0.259 200 N C -1.260 174.265 175.510 0.024 0.000 1.103 200 N CA -1.932 51.136 53.050 0.031 0.000 0.954 200 N CB 1.042 39.562 38.487 0.056 0.000 1.085 200 N HN 0.224 nan 8.380 nan 0.000 0.485 201 P HA -0.106 nan 4.420 nan 0.000 0.223 201 P C 0.632 177.937 177.300 0.007 0.000 1.144 201 P CA 0.974 64.071 63.100 -0.005 0.000 0.783 201 P CB 0.297 31.980 31.700 -0.028 0.000 0.771 202 T N -2.007 112.557 114.554 0.016 0.000 2.906 202 T HA 0.556 4.907 4.350 0.001 0.000 0.283 202 T C 1.429 176.164 174.700 0.059 0.000 1.098 202 T CA 0.151 62.270 62.100 0.033 0.000 0.960 202 T CB 0.888 69.776 68.868 0.034 0.000 1.776 202 T HN -0.032 nan 8.240 nan 0.000 0.594 203 G N -0.036 108.808 108.800 0.075 0.000 2.789 203 G HA2 0.205 4.165 3.960 0.001 0.000 0.207 203 G HA3 0.205 4.165 3.960 0.001 0.000 0.207 203 G C 0.277 175.272 174.900 0.157 0.000 1.153 203 G CA -0.061 45.104 45.100 0.108 0.000 0.847 203 G HN 0.628 nan 8.290 nan 0.000 0.615 204 K N 2.050 122.528 120.400 0.130 0.000 2.604 204 K HA 0.009 4.329 4.320 0.001 0.000 0.278 204 K C -2.209 174.440 176.600 0.083 0.000 0.975 204 K CA -0.751 55.619 56.287 0.139 0.000 1.066 204 K CB 0.188 32.769 32.500 0.135 0.000 0.840 204 K HN 0.087 nan 8.250 nan 0.000 0.491 205 P HA -0.091 nan 4.420 nan 0.000 0.258 205 P C -0.972 176.414 177.300 0.143 0.000 1.187 205 P CA 0.670 63.496 63.100 -0.456 0.000 0.767 205 P CB 0.214 31.509 31.700 -0.675 0.000 0.770 206 H N 4.578 123.740 119.070 0.153 0.000 2.587 206 H HA 0.333 4.889 4.556 0.001 0.000 0.325 206 H C -1.005 174.524 175.328 0.335 0.000 1.012 206 H CA -1.005 55.220 56.048 0.295 0.000 1.213 206 H CB 1.163 31.007 29.762 0.137 0.000 1.431 206 H HN 0.206 nan 8.280 nan 0.000 0.492 207 L N 5.754 126.796 121.223 -0.302 0.000 2.371 207 L HA 0.212 4.552 4.340 0.001 0.000 0.272 207 L C -0.793 175.726 176.870 -0.585 0.000 1.124 207 L CA -0.290 54.218 54.840 -0.553 0.000 0.816 207 L CB 1.122 42.808 42.059 -0.621 0.000 1.129 207 L HN 0.388 nan 8.230 nan 0.000 0.448 208 V N 6.129 125.704 119.914 -0.566 0.000 2.370 208 V HA 0.400 4.520 4.120 0.001 0.000 0.283 208 V C 0.063 175.847 176.094 -0.516 0.000 1.023 208 V CA -0.451 61.528 62.300 -0.534 0.000 0.857 208 V CB 1.234 32.455 31.823 -1.003 0.000 0.985 208 V HN 0.505 nan 8.190 nan 0.000 0.443 209 I N 5.847 126.255 120.570 -0.270 0.000 2.460 209 I HA 0.341 4.512 4.170 0.001 0.000 0.277 209 I C -2.631 173.426 176.117 -0.100 0.000 1.057 209 I CA -1.902 59.255 61.300 -0.240 0.000 1.179 209 I CB 1.485 39.308 38.000 -0.296 0.000 1.329 209 I HN 0.353 nan 8.210 nan 0.000 0.478 210 P HA -0.024 nan 4.420 nan 0.000 0.264 210 P C -0.661 176.686 177.300 0.080 0.000 1.193 210 P CA 0.511 63.613 63.100 0.004 0.000 0.763 210 P CB 0.569 32.306 31.700 0.062 0.000 0.810 211 Y N 3.269 123.518 120.300 -0.085 0.000 2.861 211 Y HA 0.690 5.240 4.550 0.001 0.000 0.370 211 Y C 0.158 176.169 175.900 0.185 0.000 1.249 211 Y CA -0.639 57.450 58.100 -0.020 0.000 1.306 211 Y CB 0.804 39.196 38.460 -0.114 0.000 1.503 211 Y HN 0.360 nan 8.280 nan 0.000 0.750 212 T N 0.975 115.358 114.554 -0.285 0.000 3.047 212 T HA 0.359 4.709 4.350 0.001 0.000 0.340 212 T C -0.923 173.612 174.700 -0.276 0.000 1.421 212 T CA -0.625 61.407 62.100 -0.114 0.000 1.090 212 T CB 0.305 69.085 68.868 -0.147 0.000 1.292 212 T HN 0.559 nan 8.240 nan 0.000 0.480 213 L N 3.243 124.372 121.223 -0.158 0.000 2.808 213 L HA 0.336 4.676 4.340 0.001 0.000 0.246 213 L C 1.406 178.224 176.870 -0.086 0.000 1.153 213 L CA -0.032 54.711 54.840 -0.162 0.000 0.956 213 L CB 0.170 42.049 42.059 -0.300 0.000 1.270 213 L HN 0.778 nan 8.230 nan 0.000 0.528 214 D N -1.381 119.008 120.400 -0.019 0.000 2.856 214 D HA -0.067 4.574 4.640 0.001 0.000 0.283 214 D C 1.099 177.503 176.300 0.174 0.000 1.051 214 D CA 0.671 54.699 54.000 0.048 0.000 0.965 214 D CB -0.161 40.729 40.800 0.150 0.000 1.201 214 D HN 0.092 nan 8.370 nan 0.000 0.474 215 T N -0.568 114.118 114.554 0.219 0.000 4.058 215 T HA 0.352 4.702 4.350 0.001 0.000 0.252 215 T C -0.275 174.553 174.700 0.213 0.000 1.264 215 T CA -0.615 61.629 62.100 0.241 0.000 1.094 215 T CB -1.273 67.635 68.868 0.066 0.000 1.316 215 T HN 0.165 nan 8.240 nan 0.000 0.872 216 N N 0.904 119.793 118.700 0.316 0.000 2.287 216 N HA 0.263 5.003 4.740 0.001 0.000 0.289 216 N C 0.232 175.901 175.510 0.265 0.000 1.066 216 N CA -0.722 52.481 53.050 0.255 0.000 0.841 216 N CB 1.675 40.222 38.487 0.099 0.000 1.599 216 N HN 0.259 nan 8.380 nan 0.000 0.476 217 D N 3.608 124.132 120.400 0.207 0.000 2.363 217 D HA -0.147 4.493 4.640 0.001 0.000 0.226 217 D C 1.680 178.025 176.300 0.076 0.000 1.020 217 D CA 0.553 54.575 54.000 0.037 0.000 0.892 217 D CB -0.189 40.601 40.800 -0.016 0.000 0.900 217 D HN 0.771 nan 8.370 nan 0.000 0.531 218 M N -0.847 118.759 119.600 0.009 0.000 2.267 218 M HA -0.036 4.444 4.480 0.001 0.000 0.263 218 M C 1.695 177.882 176.300 -0.187 0.000 1.063 218 M CA 1.008 56.193 55.300 -0.191 0.000 1.090 218 M CB -0.324 32.203 32.600 -0.122 0.000 1.392 218 M HN -0.219 nan 8.290 nan 0.000 0.422 219 R N 0.498 120.867 120.500 -0.219 0.000 2.152 219 R HA -0.034 4.306 4.340 0.001 0.000 0.232 219 R C 1.757 177.766 176.300 -0.484 0.000 1.117 219 R CA 1.233 57.047 56.100 -0.476 0.000 0.981 219 R CB -1.179 28.602 30.300 -0.866 0.000 0.870 219 R HN 0.480 nan 8.270 nan 0.000 0.451 220 F N 0.575 120.370 119.950 -0.259 0.000 2.408 220 F HA -0.143 4.384 4.527 0.001 0.000 0.300 220 F C 2.126 177.819 175.800 -0.177 0.000 1.090 220 F CA 1.691 59.599 58.000 -0.153 0.000 1.427 220 F CB -0.118 38.823 39.000 -0.098 0.000 1.070 220 F HN 0.099 nan 8.300 nan 0.000 0.549 221 T N -4.177 110.347 114.554 -0.050 0.000 3.040 221 T HA 0.192 4.543 4.350 0.001 0.000 0.266 221 T C 0.661 175.262 174.700 -0.165 0.000 1.005 221 T CA -0.296 61.744 62.100 -0.101 0.000 0.906 221 T CB 0.011 68.802 68.868 -0.128 0.000 1.082 221 T HN 0.046 nan 8.240 nan 0.000 0.531 222 Q N 0.917 120.587 119.800 -0.217 0.000 2.256 222 Q HA 0.392 4.733 4.340 0.001 0.000 0.232 222 Q C 1.475 177.358 176.000 -0.196 0.000 0.965 222 Q CA -0.447 55.213 55.803 -0.238 0.000 0.908 222 Q CB 1.754 30.326 28.738 -0.277 0.000 1.209 222 Q HN 0.077 nan 8.270 nan 0.000 0.489 223 V N 0.201 120.016 119.914 -0.166 0.000 2.231 223 V HA -0.297 3.824 4.120 0.001 0.000 0.248 223 V C 0.899 176.908 176.094 -0.142 0.000 1.054 223 V CA 1.991 64.215 62.300 -0.128 0.000 1.015 223 V CB -0.991 30.771 31.823 -0.101 0.000 0.638 223 V HN 0.840 nan 8.190 nan 0.000 0.444 224 Q N 1.069 120.765 119.800 -0.174 0.000 2.431 224 Q HA 0.657 4.998 4.340 0.001 0.000 0.249 224 Q C -0.405 175.397 176.000 -0.330 0.000 1.025 224 Q CA 0.288 55.972 55.803 -0.199 0.000 0.835 224 Q CB 1.198 29.840 28.738 -0.159 0.000 1.207 224 Q HN 0.408 nan 8.270 nan 0.000 0.490 225 G N 1.772 110.354 108.800 -0.364 0.000 2.690 225 G HA2 0.538 4.499 3.960 0.001 0.000 0.291 225 G HA3 0.538 4.499 3.960 0.001 0.000 0.291 225 G C -1.203 173.397 174.900 -0.500 0.000 1.403 225 G CA -1.123 43.587 45.100 -0.649 0.000 0.864 225 G HN 0.432 nan 8.290 nan 0.000 0.480 226 F N 0.677 120.383 119.950 -0.405 0.000 2.548 226 F HA -0.017 4.511 4.527 0.001 0.000 0.403 226 F C 1.466 177.197 175.800 -0.114 0.000 1.004 226 F CA 0.038 57.803 58.000 -0.391 0.000 1.177 226 F CB -0.205 38.220 39.000 -0.958 0.000 0.974 226 F HN 0.500 nan 8.300 nan 0.000 0.541 227 N N 1.820 120.612 118.700 0.154 0.000 2.300 227 N HA -0.048 4.692 4.740 0.001 0.000 0.179 227 N C 0.032 175.689 175.510 0.246 0.000 1.016 227 N CA 0.837 53.981 53.050 0.157 0.000 0.876 227 N CB 0.027 38.567 38.487 0.089 0.000 0.979 227 N HN 0.667 nan 8.380 nan 0.000 0.432 228 K N -1.372 119.203 120.400 0.292 0.000 2.433 228 K HA 0.578 4.898 4.320 0.001 0.000 0.252 228 K C 0.831 177.703 176.600 0.453 0.000 1.015 228 K CA -0.858 55.614 56.287 0.309 0.000 0.860 228 K CB 1.328 33.929 32.500 0.169 0.000 1.359 228 K HN -0.138 nan 8.250 nan 0.000 0.452 229 G N 0.784 109.807 108.800 0.371 0.000 2.491 229 G HA2 -0.360 3.600 3.960 0.001 0.000 0.218 229 G HA3 -0.360 3.600 3.960 0.001 0.000 0.218 229 G C 1.022 176.117 174.900 0.324 0.000 1.180 229 G CA 1.620 46.962 45.100 0.404 0.000 0.774 229 G HN 0.955 nan 8.290 nan 0.000 0.562 230 D N 0.542 121.067 120.400 0.209 0.000 2.228 230 D HA -0.117 4.523 4.640 0.001 0.000 0.203 230 D C 1.764 178.167 176.300 0.171 0.000 0.988 230 D CA 1.363 55.483 54.000 0.201 0.000 0.864 230 D CB -0.155 40.724 40.800 0.132 0.000 0.928 230 D HN 0.230 nan 8.370 nan 0.000 0.469 231 D N -0.573 119.894 120.400 0.112 0.000 2.123 231 D HA -0.183 4.458 4.640 0.001 0.000 0.196 231 D C 1.649 177.795 176.300 -0.257 0.000 0.992 231 D CA 0.681 54.690 54.000 0.016 0.000 0.833 231 D CB -0.506 40.362 40.800 0.115 0.000 0.954 231 D HN 0.320 nan 8.370 nan 0.000 0.455 232 F N 0.665 120.220 119.950 -0.660 0.000 2.128 232 F HA -0.083 4.444 4.527 0.001 0.000 0.295 232 F C 2.080 177.682 175.800 -0.330 0.000 1.100 232 F CA 0.525 57.965 58.000 -0.933 0.000 1.260 232 F CB -0.642 37.952 39.000 -0.677 0.000 1.009 232 F HN -0.122 nan 8.300 nan 0.000 0.476 233 F N 1.604 121.427 119.950 -0.213 0.000 2.063 233 F HA -0.249 4.278 4.527 0.001 0.000 0.298 233 F C 2.367 178.040 175.800 -0.212 0.000 1.109 233 F CA 2.311 60.188 58.000 -0.204 0.000 1.212 233 F CB -0.702 38.261 39.000 -0.061 0.000 0.973 233 F HN -0.048 nan 8.300 nan 0.000 0.480 234 E N -0.683 119.335 120.200 -0.304 0.000 2.106 234 E HA -0.244 4.106 4.350 0.001 0.000 0.192 234 E C 2.119 178.535 176.600 -0.307 0.000 0.984 234 E CA 1.389 57.586 56.400 -0.339 0.000 0.806 234 E CB -0.956 28.721 29.700 -0.038 0.000 0.750 234 E HN 0.638 nan 8.360 nan 0.000 0.458 235 Y N 1.103 121.184 120.300 -0.365 0.000 2.145 235 Y HA -0.163 4.387 4.550 0.001 0.000 0.286 235 Y C 2.290 177.957 175.900 -0.390 0.000 1.145 235 Y CA 1.420 59.341 58.100 -0.299 0.000 1.148 235 Y CB -0.253 38.067 38.460 -0.233 0.000 0.981 235 Y HN -0.051 nan 8.280 nan 0.000 0.507 236 L N 0.141 121.049 121.223 -0.524 0.000 2.046 236 L HA -0.239 4.102 4.340 0.001 0.000 0.208 236 L C 2.557 179.213 176.870 -0.357 0.000 1.077 236 L CA 1.794 56.206 54.840 -0.713 0.000 0.747 236 L CB -0.587 40.577 42.059 -1.492 0.000 0.896 236 L HN 0.157 nan 8.230 nan 0.000 0.432 237 K N 0.246 120.379 120.400 -0.444 0.000 2.044 237 K HA -0.247 4.073 4.320 0.001 0.000 0.210 237 K C 1.678 178.199 176.600 -0.130 0.000 1.049 237 K CA 2.053 58.123 56.287 -0.362 0.000 0.927 237 K CB -0.048 31.874 32.500 -0.964 0.000 0.713 237 K HN 0.226 nan 8.250 nan 0.000 0.443 238 D N 0.182 120.438 120.400 -0.241 0.000 2.144 238 D HA -0.138 4.502 4.640 0.001 0.000 0.199 238 D C 1.769 177.973 176.300 -0.160 0.000 0.984 238 D CA 1.334 55.219 54.000 -0.191 0.000 0.834 238 D CB -0.218 40.417 40.800 -0.275 0.000 0.955 238 D HN 0.404 nan 8.370 nan 0.000 0.465 239 A N 0.401 123.091 122.820 -0.216 0.000 1.858 239 A HA -0.161 4.160 4.320 0.001 0.000 0.216 239 A C 2.168 179.754 177.584 0.004 0.000 1.190 239 A CA 1.068 53.012 52.037 -0.154 0.000 0.617 239 A CB -1.113 17.762 19.000 -0.209 0.000 0.827 239 A HN 0.249 nan 8.150 nan 0.000 0.443 240 F N 1.222 121.151 119.950 -0.036 0.000 2.069 240 F HA -0.248 4.280 4.527 0.001 0.000 0.298 240 F C 1.938 177.750 175.800 0.019 0.000 1.113 240 F CA 2.333 60.341 58.000 0.015 0.000 1.214 240 F CB -0.298 38.747 39.000 0.074 0.000 0.978 240 F HN 0.259 nan 8.300 nan 0.000 0.474 241 D N 0.256 120.788 120.400 0.221 0.000 2.127 241 D HA -0.223 4.418 4.640 0.001 0.000 0.190 241 D C 2.485 178.811 176.300 0.043 0.000 1.000 241 D CA 2.132 56.224 54.000 0.152 0.000 0.839 241 D CB -0.918 39.976 40.800 0.157 0.000 0.955 241 D HN 0.230 nan 8.370 nan 0.000 0.446 242 V N 0.939 120.852 119.914 -0.002 0.000 2.220 242 V HA -0.258 3.862 4.120 0.001 0.000 0.246 242 V C 2.717 178.780 176.094 -0.052 0.000 1.049 242 V CA 1.486 63.770 62.300 -0.027 0.000 1.003 242 V CB -0.733 31.060 31.823 -0.049 0.000 0.634 242 V HN 0.218 nan 8.190 nan 0.000 0.444 243 L N -1.321 119.854 121.223 -0.081 0.000 1.990 243 L HA -0.283 4.058 4.340 0.001 0.000 0.213 243 L C 2.534 179.311 176.870 -0.157 0.000 1.072 243 L CA 2.433 57.207 54.840 -0.109 0.000 0.755 243 L CB -0.887 41.105 42.059 -0.112 0.000 0.889 243 L HN 0.378 nan 8.230 nan 0.000 0.432 244 Y N 0.557 120.620 120.300 -0.394 0.000 2.241 244 Y HA -0.320 4.230 4.550 0.001 0.000 0.286 244 Y C 2.438 178.216 175.900 -0.203 0.000 1.166 244 Y CA 1.399 59.233 58.100 -0.443 0.000 1.203 244 Y CB -0.180 37.812 38.460 -0.779 0.000 0.977 244 Y HN 0.157 nan 8.280 nan 0.000 0.529 245 A N -0.362 122.430 122.820 -0.047 0.000 1.898 245 A HA -0.125 4.195 4.320 0.001 0.000 0.214 245 A C 2.064 179.586 177.584 -0.103 0.000 1.183 245 A CA 1.439 53.448 52.037 -0.046 0.000 0.622 245 A CB -0.563 18.447 19.000 0.017 0.000 0.824 245 A HN 0.536 nan 8.150 nan 0.000 0.444 246 E N -0.553 119.586 120.200 -0.103 0.000 2.338 246 E HA -0.098 4.252 4.350 0.001 0.000 0.197 246 E C 1.814 178.327 176.600 -0.144 0.000 1.007 246 E CA 0.525 56.863 56.400 -0.104 0.000 0.849 246 E CB -0.223 29.424 29.700 -0.089 0.000 0.774 246 E HN 0.623 nan 8.360 nan 0.000 0.506 247 G N 0.568 109.247 108.800 -0.203 0.000 2.679 247 G HA2 -0.114 3.847 3.960 0.001 0.000 0.212 247 G HA3 -0.114 3.847 3.960 0.001 0.000 0.212 247 G C 1.541 176.317 174.900 -0.206 0.000 1.137 247 G CA 0.508 45.468 45.100 -0.232 0.000 0.787 247 G HN 0.293 nan 8.290 nan 0.000 0.534 248 A N 1.332 124.045 122.820 -0.179 0.000 1.958 248 A HA -0.089 4.232 4.320 0.001 0.000 0.221 248 A C 2.050 179.594 177.584 -0.066 0.000 1.178 248 A CA 2.431 54.401 52.037 -0.112 0.000 0.642 248 A CB -0.191 18.761 19.000 -0.080 0.000 0.816 248 A HN 0.611 nan 8.150 nan 0.000 0.453 249 E N -3.528 116.625 120.200 -0.079 0.000 2.608 249 E HA 0.505 4.856 4.350 0.001 0.000 0.204 249 E C 0.383 176.913 176.600 -0.116 0.000 0.884 249 E CA 0.350 56.723 56.400 -0.046 0.000 1.533 249 E CB 0.135 29.818 29.700 -0.029 0.000 1.559 249 E HN 0.488 nan 8.360 nan 0.000 0.864 250 A N 1.972 124.685 122.820 -0.179 0.000 2.763 250 A HA 0.564 4.885 4.320 0.001 0.000 0.325 250 A C -2.804 174.612 177.584 -0.280 0.000 1.209 250 A CA -1.668 50.214 52.037 -0.259 0.000 0.764 250 A CB 0.448 19.348 19.000 -0.167 0.000 1.120 250 A HN 0.008 nan 8.150 nan 0.000 0.463 251 P HA 0.388 nan 4.420 nan 0.000 0.275 251 P C -0.543 176.673 177.300 -0.140 0.000 1.227 251 P CA 0.037 62.993 63.100 -0.241 0.000 0.781 251 P CB 1.223 32.744 31.700 -0.298 0.000 0.906 252 K N 2.217 122.687 120.400 0.116 0.000 2.213 252 K HA 0.698 5.019 4.320 0.001 0.000 0.254 252 K C 0.010 176.849 176.600 0.399 0.000 1.062 252 K CA -0.886 55.518 56.287 0.194 0.000 0.884 252 K CB 0.797 33.327 32.500 0.050 0.000 1.437 252 K HN 0.531 nan 8.250 nan 0.000 0.464 253 M N -0.519 119.226 119.600 0.241 0.000 2.796 253 M HA 0.739 5.219 4.480 0.001 0.000 0.303 253 M C -1.203 175.082 176.300 -0.026 0.000 1.240 253 M CA -1.192 54.149 55.300 0.068 0.000 0.831 253 M CB 1.899 34.495 32.600 -0.007 0.000 1.750 253 M HN 0.380 nan 8.290 nan 0.000 0.484 254 L N 0.924 122.085 121.223 -0.103 0.000 2.516 254 L HA 0.591 4.931 4.340 0.001 0.000 0.267 254 L C -1.403 175.371 176.870 -0.160 0.000 0.957 254 L CA 0.112 54.891 54.840 -0.102 0.000 0.860 254 L CB 2.534 44.544 42.059 -0.082 0.000 1.265 254 L HN 0.902 nan 8.230 nan 0.000 0.403 255 S N 5.070 120.697 115.700 -0.122 0.000 2.586 255 S HA 0.726 5.196 4.470 0.001 0.000 0.274 255 S C -0.408 174.094 174.600 -0.164 0.000 1.281 255 S CA -0.279 57.846 58.200 -0.126 0.000 1.035 255 S CB 1.086 64.293 63.200 0.011 0.000 0.962 255 S HN 0.436 nan 8.310 nan 0.000 0.512 256 I N 2.119 122.576 120.570 -0.189 0.000 2.420 256 I HA 0.393 4.564 4.170 0.001 0.000 0.282 256 I C 0.647 176.799 176.117 0.058 0.000 1.019 256 I CA -0.059 61.173 61.300 -0.114 0.000 1.130 256 I CB 1.189 39.049 38.000 -0.233 0.000 1.262 256 I HN 0.706 nan 8.210 nan 0.000 0.454 257 G N 6.886 115.751 108.800 0.107 0.000 2.356 257 G HA2 0.740 4.701 3.960 0.001 0.000 0.298 257 G HA3 0.740 4.701 3.960 0.001 0.000 0.298 257 G C -0.754 174.261 174.900 0.191 0.000 1.145 257 G CA -0.348 44.849 45.100 0.162 0.000 0.850 257 G HN 0.445 nan 8.290 nan 0.000 0.487 258 L N 1.581 122.835 121.223 0.052 0.000 2.422 258 L HA 0.451 4.792 4.340 0.001 0.000 0.264 258 L C -1.132 175.653 176.870 -0.141 0.000 0.984 258 L CA -1.092 53.792 54.840 0.073 0.000 0.819 258 L CB 2.734 44.854 42.059 0.101 0.000 1.330 258 L HN 0.553 nan 8.230 nan 0.000 0.410 259 H N -0.111 118.972 119.070 0.022 0.000 2.547 259 H HA 0.270 4.826 4.556 0.001 0.000 0.342 259 H C 0.243 175.550 175.328 -0.035 0.000 1.048 259 H CA -0.720 55.311 56.048 -0.028 0.000 1.204 259 H CB 1.824 31.547 29.762 -0.066 0.000 1.493 259 H HN 0.605 nan 8.280 nan 0.000 0.511 260 C N 1.666 121.002 119.300 0.060 0.000 2.398 260 C HA -0.176 4.285 4.460 0.001 0.000 0.276 260 C C 2.494 177.524 174.990 0.067 0.000 1.222 260 C CA 1.662 60.711 59.018 0.053 0.000 1.746 260 C CB -0.628 27.161 27.740 0.081 0.000 2.039 260 C HN 0.888 nan 8.230 nan 0.000 0.470 261 R N 0.677 121.185 120.500 0.014 0.000 2.339 261 R HA 0.054 4.394 4.340 0.001 0.000 0.199 261 R C 1.177 177.472 176.300 -0.009 0.000 1.018 261 R CA 1.173 57.284 56.100 0.018 0.000 1.036 261 R CB -0.233 29.948 30.300 -0.197 0.000 0.899 261 R HN 0.495 nan 8.270 nan 0.000 0.473 262 L N -1.046 120.175 121.223 -0.003 0.000 3.031 262 L HA 0.179 4.520 4.340 0.001 0.000 0.167 262 L C 1.787 178.600 176.870 -0.094 0.000 1.203 262 L CA -0.410 54.386 54.840 -0.074 0.000 0.857 262 L CB -0.455 41.563 42.059 -0.070 0.000 1.368 262 L HN -0.020 nan 8.230 nan 0.000 0.534 263 I N 1.583 122.131 120.570 -0.037 0.000 2.700 263 I HA -0.083 4.088 4.170 0.001 0.000 0.261 263 I C 2.117 178.247 176.117 0.021 0.000 1.219 263 I CA 1.029 62.304 61.300 -0.042 0.000 1.463 263 I CB -0.690 37.354 38.000 0.073 0.000 1.092 263 I HN 0.251 nan 8.210 nan 0.000 0.452 264 G N 0.556 109.400 108.800 0.073 0.000 2.559 264 G HA2 -0.140 3.821 3.960 0.001 0.000 0.216 264 G HA3 -0.140 3.821 3.960 0.001 0.000 0.216 264 G C 1.077 176.104 174.900 0.212 0.000 1.126 264 G CA -0.126 45.056 45.100 0.137 0.000 0.778 264 G HN 0.156 nan 8.290 nan 0.000 0.543 265 R N 0.653 121.222 120.500 0.114 0.000 2.401 265 R HA 0.117 4.458 4.340 0.001 0.000 0.299 265 R C -1.323 174.984 176.300 0.013 0.000 1.064 265 R CA -1.714 54.413 56.100 0.045 0.000 1.000 265 R CB 1.177 31.388 30.300 -0.148 0.000 0.973 265 R HN 0.128 nan 8.270 nan 0.000 0.438 266 P HA -0.163 nan 4.420 nan 0.000 0.221 266 P C 0.830 178.119 177.300 -0.017 0.000 1.145 266 P CA 1.118 64.236 63.100 0.030 0.000 0.795 266 P CB 0.229 31.957 31.700 0.047 0.000 0.775 267 A N 0.498 123.283 122.820 -0.057 0.000 2.019 267 A HA -0.134 4.186 4.320 0.001 0.000 0.219 267 A C 2.305 179.814 177.584 -0.125 0.000 1.164 267 A CA 1.158 53.145 52.037 -0.083 0.000 0.644 267 A CB -0.736 18.201 19.000 -0.106 0.000 0.805 267 A HN 0.157 nan 8.150 nan 0.000 0.449 268 R N -1.808 118.580 120.500 -0.187 0.000 2.254 268 R HA 0.222 4.563 4.340 0.001 0.000 0.193 268 R C 1.885 178.136 176.300 -0.082 0.000 0.929 268 R CA 0.422 56.348 56.100 -0.290 0.000 1.038 268 R CB -0.315 29.620 30.300 -0.608 0.000 1.009 268 R HN 0.456 nan 8.270 nan 0.000 0.512 269 L N 1.463 122.673 121.223 -0.022 0.000 2.056 269 L HA -0.042 4.298 4.340 0.001 0.000 0.207 269 L C 2.345 179.252 176.870 0.061 0.000 1.078 269 L CA 1.798 56.667 54.840 0.049 0.000 0.749 269 L CB -0.471 41.623 42.059 0.060 0.000 0.901 269 L HN 0.122 nan 8.230 nan 0.000 0.433 270 A N -0.284 122.556 122.820 0.033 0.000 1.971 270 A HA -0.322 3.999 4.320 0.001 0.000 0.222 270 A C 2.397 179.996 177.584 0.026 0.000 1.182 270 A CA 2.381 54.429 52.037 0.019 0.000 0.649 270 A CB -1.228 17.773 19.000 0.002 0.000 0.818 270 A HN 0.633 nan 8.150 nan 0.000 0.458 271 A N -1.307 121.570 122.820 0.096 0.000 1.975 271 A HA 0.189 4.509 4.320 0.001 0.000 0.215 271 A C 2.009 179.750 177.584 0.261 0.000 1.170 271 A CA 1.325 53.465 52.037 0.172 0.000 0.656 271 A CB -0.458 18.723 19.000 0.301 0.000 0.821 271 A HN 0.692 nan 8.150 nan 0.000 0.449 272 L N 0.278 121.670 121.223 0.281 0.000 2.079 272 L HA -0.221 4.120 4.340 0.001 0.000 0.210 272 L C 2.420 179.346 176.870 0.094 0.000 1.081 272 L CA 2.716 57.727 54.840 0.285 0.000 0.752 272 L CB -0.820 41.411 42.059 0.286 0.000 0.896 272 L HN 0.641 nan 8.230 nan 0.000 0.433 273 Q N -0.822 118.966 119.800 -0.019 0.000 2.020 273 Q HA -0.215 4.126 4.340 0.001 0.000 0.198 273 Q C 2.453 178.332 176.000 -0.200 0.000 0.974 273 Q CA 1.509 57.193 55.803 -0.199 0.000 0.829 273 Q CB -0.262 28.416 28.738 -0.100 0.000 0.894 273 Q HN 0.419 nan 8.270 nan 0.000 0.433 274 R N -0.599 119.845 120.500 -0.094 0.000 2.119 274 R HA -0.198 4.142 4.340 0.001 0.000 0.246 274 R C 2.182 178.539 176.300 0.095 0.000 1.146 274 R CA 1.780 57.790 56.100 -0.151 0.000 0.962 274 R CB -0.431 29.586 30.300 -0.471 0.000 0.863 274 R HN 0.355 nan 8.270 nan 0.000 0.442 275 F N 0.824 120.876 119.950 0.170 0.000 2.146 275 F HA -0.127 4.400 4.527 0.000 0.000 0.298 275 F C 1.910 177.743 175.800 0.054 0.000 1.096 275 F CA 1.314 59.443 58.000 0.215 0.000 1.275 275 F CB -0.144 38.913 39.000 0.095 0.000 1.008 275 F HN -0.073 nan 8.300 nan 0.000 0.480 276 I N 0.054 120.488 120.570 -0.226 0.000 2.252 276 I HA -0.255 3.915 4.170 0.001 0.000 0.245 276 I C 2.295 178.086 176.117 -0.543 0.000 1.102 276 I CA 1.445 62.423 61.300 -0.535 0.000 1.385 276 I CB -0.456 36.937 38.000 -1.013 0.000 1.064 276 I HN 0.118 nan 8.210 nan 0.000 0.414 277 E N -0.008 119.908 120.200 -0.473 0.000 2.070 277 E HA -0.301 4.049 4.350 0.001 0.000 0.197 277 E C 2.029 178.563 176.600 -0.110 0.000 1.004 277 E CA 1.802 58.073 56.400 -0.215 0.000 0.805 277 E CB -0.236 29.412 29.700 -0.088 0.000 0.744 277 E HN 0.439 nan 8.360 nan 0.000 0.451 278 Y N 0.680 120.841 120.300 -0.232 0.000 2.070 278 Y HA -0.285 4.266 4.550 0.001 0.000 0.280 278 Y C 2.093 177.768 175.900 -0.375 0.000 1.148 278 Y CA 1.783 59.750 58.100 -0.223 0.000 1.125 278 Y CB -0.808 37.550 38.460 -0.171 0.000 0.975 278 Y HN 0.059 nan 8.280 nan 0.000 0.492 279 A N 0.735 123.105 122.820 -0.751 0.000 1.859 279 A HA -0.242 4.079 4.320 0.001 0.000 0.217 279 A C 2.205 179.686 177.584 -0.171 0.000 1.198 279 A CA 2.172 53.657 52.037 -0.919 0.000 0.629 279 A CB -0.749 17.860 19.000 -0.653 0.000 0.830 279 A HN 0.453 nan 8.150 nan 0.000 0.446 280 K N 0.406 120.825 120.400 0.032 0.000 2.442 280 K HA -0.111 4.210 4.320 0.001 0.000 0.199 280 K C 1.970 178.604 176.600 0.056 0.000 1.044 280 K CA 1.354 57.708 56.287 0.113 0.000 0.941 280 K CB -0.255 32.205 32.500 -0.066 0.000 0.759 280 K HN 0.708 nan 8.250 nan 0.000 0.472 281 S N -0.719 114.960 115.700 -0.035 0.000 2.535 281 S HA 0.024 4.495 4.470 0.001 0.000 0.214 281 S C 0.702 175.218 174.600 -0.139 0.000 0.980 281 S CA -0.449 57.703 58.200 -0.080 0.000 0.907 281 S CB -0.049 63.070 63.200 -0.136 0.000 0.790 281 S HN 0.219 nan 8.310 nan 0.000 0.510 282 H N 1.160 120.110 119.070 -0.200 0.000 2.505 282 H HA 0.465 5.021 4.556 0.001 0.000 0.358 282 H C -0.316 175.042 175.328 0.051 0.000 1.304 282 H CA -0.293 55.677 56.048 -0.131 0.000 1.393 282 H CB 0.650 30.252 29.762 -0.267 0.000 1.591 282 H HN 0.408 nan 8.280 nan 0.000 0.595 283 E N 0.507 120.858 120.200 0.253 0.000 2.207 283 E HA 0.134 4.484 4.350 0.001 0.000 0.270 283 E C -0.634 176.160 176.600 0.323 0.000 0.927 283 E CA -0.663 55.883 56.400 0.243 0.000 0.799 283 E CB 1.826 31.627 29.700 0.169 0.000 1.172 283 E HN 0.469 nan 8.360 nan 0.000 0.404 284 Q N -0.072 119.875 119.800 0.245 0.000 2.459 284 Q HA -0.147 4.193 4.340 0.001 0.000 0.314 284 Q C -1.541 174.620 176.000 0.268 0.000 1.432 284 Q CA -0.012 55.924 55.803 0.221 0.000 0.823 284 Q CB -0.891 27.947 28.738 0.166 0.000 1.124 284 Q HN 0.207 nan 8.270 nan 0.000 0.392 285 V N 0.768 120.823 119.914 0.234 0.000 2.531 285 V HA 0.433 4.554 4.120 0.001 0.000 0.301 285 V C -0.537 175.584 176.094 0.045 0.000 1.034 285 V CA -0.604 61.755 62.300 0.099 0.000 0.865 285 V CB 1.365 33.193 31.823 0.008 0.000 0.995 285 V HN 0.456 nan 8.190 nan 0.000 0.424 286 W N 6.669 127.802 121.300 -0.277 0.000 2.309 286 W HA 0.607 5.268 4.660 0.001 0.000 0.332 286 W C -0.672 175.677 176.519 -0.283 0.000 0.962 286 W CA -2.194 55.012 57.345 -0.231 0.000 1.497 286 W CB 0.528 29.812 29.460 -0.294 0.000 1.308 286 W HN 0.467 nan 8.180 nan 0.000 0.384 287 F N 4.893 124.813 119.950 -0.050 0.000 2.487 287 F HA 0.262 4.790 4.527 0.001 0.000 0.364 287 F C 1.175 176.723 175.800 -0.420 0.000 1.126 287 F CA 0.646 58.581 58.000 -0.108 0.000 1.135 287 F CB 0.270 39.315 39.000 0.075 0.000 1.127 287 F HN 0.094 nan 8.300 nan 0.000 0.559 288 T N 3.417 117.681 114.554 -0.484 0.000 2.778 288 T HA 0.628 4.979 4.350 0.001 0.000 0.293 288 T C -0.561 173.894 174.700 -0.410 0.000 1.144 288 T CA -0.931 60.735 62.100 -0.724 0.000 1.010 288 T CB 1.159 68.932 68.868 -1.825 0.000 1.325 288 T HN 0.536 nan 8.240 nan 0.000 0.515 289 R N 0.710 121.002 120.500 -0.348 0.000 2.668 289 R HA 0.537 4.877 4.340 0.001 0.000 0.279 289 R C 1.352 177.526 176.300 -0.210 0.000 0.976 289 R CA -0.873 55.111 56.100 -0.193 0.000 0.978 289 R CB 1.071 31.334 30.300 -0.062 0.000 1.133 289 R HN 0.554 nan 8.270 nan 0.000 0.484 290 R N 0.436 120.848 120.500 -0.147 0.000 2.120 290 R HA -0.132 4.209 4.340 0.001 0.000 0.234 290 R C 2.046 178.194 176.300 -0.253 0.000 1.123 290 R CA 1.204 57.170 56.100 -0.224 0.000 0.975 290 R CB -0.186 30.063 30.300 -0.085 0.000 0.866 290 R HN 0.415 nan 8.270 nan 0.000 0.446 291 V N 1.647 121.625 119.914 0.106 0.000 2.358 291 V HA -0.222 3.899 4.120 0.001 0.000 0.246 291 V C 1.209 177.390 176.094 0.145 0.000 1.047 291 V CA 2.060 64.516 62.300 0.259 0.000 1.035 291 V CB -0.201 31.794 31.823 0.287 0.000 0.658 291 V HN 0.276 nan 8.190 nan 0.000 0.452 292 D N 0.239 120.699 120.400 0.101 0.000 2.123 292 D HA -0.188 4.452 4.640 0.001 0.000 0.196 292 D C 2.045 178.539 176.300 0.323 0.000 0.992 292 D CA 2.086 56.204 54.000 0.196 0.000 0.833 292 D CB -0.276 40.602 40.800 0.130 0.000 0.954 292 D HN 0.523 nan 8.370 nan 0.000 0.455 293 I N 1.212 121.855 120.570 0.122 0.000 2.361 293 I HA -0.238 3.932 4.170 0.001 0.000 0.251 293 I C 2.492 178.794 176.117 0.307 0.000 1.133 293 I CA 0.929 62.383 61.300 0.257 0.000 1.413 293 I CB -0.084 37.867 38.000 -0.081 0.000 1.073 293 I HN -0.068 nan 8.210 nan 0.000 0.424 294 A N 0.844 123.718 122.820 0.090 0.000 1.872 294 A HA -0.142 4.178 4.320 0.001 0.000 0.214 294 A C 2.347 180.177 177.584 0.410 0.000 1.187 294 A CA 1.124 53.243 52.037 0.137 0.000 0.614 294 A CB -0.448 18.558 19.000 0.010 0.000 0.826 294 A HN 0.247 nan 8.150 nan 0.000 0.442 295 R N -1.246 119.450 120.500 0.326 0.000 2.083 295 R HA -0.192 4.148 4.340 0.001 0.000 0.237 295 R C 2.233 178.796 176.300 0.438 0.000 1.137 295 R CA 1.779 58.068 56.100 0.316 0.000 0.951 295 R CB -0.715 29.730 30.300 0.242 0.000 0.851 295 R HN 0.783 nan 8.270 nan 0.000 0.434 296 H N -0.262 119.057 119.070 0.414 0.000 2.319 296 H HA -0.212 4.344 4.556 0.001 0.000 0.297 296 H C 1.748 177.365 175.328 0.482 0.000 1.097 296 H CA 2.094 58.403 56.048 0.435 0.000 1.285 296 H CB -0.219 29.879 29.762 0.561 0.000 1.368 296 H HN 0.324 nan 8.280 nan 0.000 0.495 297 W N 0.775 122.262 121.300 0.311 0.000 2.354 297 W HA -0.217 4.443 4.660 0.001 0.000 0.315 297 W C 2.163 178.875 176.519 0.321 0.000 1.206 297 W CA 1.652 59.139 57.345 0.237 0.000 1.290 297 W CB -0.480 29.039 29.460 0.099 0.000 1.152 297 W HN 0.450 nan 8.180 nan 0.000 0.489 298 H N -0.550 118.805 119.070 0.475 0.000 2.460 298 H HA -0.159 4.397 4.556 0.001 0.000 0.297 298 H C 2.081 177.533 175.328 0.206 0.000 1.103 298 H CA 1.564 57.885 56.048 0.454 0.000 1.292 298 H CB -0.107 29.896 29.762 0.401 0.000 1.376 298 H HN 0.180 nan 8.280 nan 0.000 0.531 299 A N -0.232 122.714 122.820 0.210 0.000 1.997 299 A HA -0.009 4.311 4.320 0.001 0.000 0.212 299 A C 2.352 179.842 177.584 -0.157 0.000 1.178 299 A CA 0.971 53.027 52.037 0.032 0.000 0.698 299 A CB 0.002 19.022 19.000 0.033 0.000 0.842 299 A HN 0.240 nan 8.150 nan 0.000 0.458 300 T N -1.040 113.313 114.554 -0.334 0.000 3.039 300 T HA 0.131 4.481 4.350 0.001 0.000 0.250 300 T C 0.391 174.593 174.700 -0.831 0.000 1.052 300 T CA 0.573 62.312 62.100 -0.600 0.000 1.125 300 T CB -0.072 68.344 68.868 -0.754 0.000 0.908 300 T HN 0.499 nan 8.240 nan 0.000 0.473 301 H N 1.328 120.109 119.070 -0.482 0.000 2.439 301 H HA 0.280 4.837 4.556 0.001 0.000 0.230 301 H C -2.823 172.489 175.328 -0.027 0.000 1.420 301 H CA -2.119 53.664 56.048 -0.441 0.000 1.305 301 H CB 0.308 29.431 29.762 -1.065 0.000 1.667 301 H HN 0.237 nan 8.280 nan 0.000 0.515 302 P HA -0.139 nan 4.420 nan 0.000 0.267 302 P C 0.188 177.496 177.300 0.014 0.000 1.200 302 P CA 0.027 63.187 63.100 0.099 0.000 0.772 302 P CB 0.709 32.413 31.700 0.007 0.000 0.855 303 Y N 3.555 123.496 120.300 -0.597 0.000 2.745 303 Y HA 0.091 4.642 4.550 0.001 0.000 0.335 303 Y C 0.702 176.375 175.900 -0.378 0.000 1.212 303 Y CA 0.272 57.820 58.100 -0.920 0.000 1.535 303 Y CB -0.636 37.039 38.460 -1.307 0.000 1.220 303 Y HN 0.408 nan 8.280 nan 0.000 0.531 304 T N 0.000 114.327 114.554 -0.378 0.000 3.816 304 T HA 0.000 4.350 4.350 0.001 0.000 0.228 304 T CA 0.000 61.902 62.100 -0.331 0.000 1.349 304 T CB 0.000 68.800 68.868 -0.114 0.000 0.612 304 T HN 0.000 nan 8.240 nan 0.000 0.658