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 2x1l_1_A DATA FIRST_RESID 2 DATA SEQUENCE SEPFYITTAI AYPNGVPHIG HAYEYIATDA IARFKRLDGY DVRYLTGTDV DATA SEQUENCE HGQKMAETAA KEGIPAAELA RRNSDVFQRL QEKLNISFDR FIRTSDADHY DATA SEQUENCE EASKAIWKRM ADAGDIYLDA YKGWYSIRDE RFFTENETTE QPDGTRIATE DATA SEQUENCE TGAPVTWTEE QTYFFRLSAY TDRLLALYEE HPEFIGPDAR RNEIVSFVSG DATA SEQUENCE GLKDLSISRT TFDWGVPVPD HPDHVMYVWV DALTNYLTGV GFPDTESESF DATA SEQUENCE RRYWPADLHM IGKDIIRFHT VYWPAFLMSA GLPLPKRIFA HGWLLNRGEK DATA SEQUENCE MSKSIGNVVD PVNLVDTFGL DQVRYFLLRE VPFGQDGSYN EDAIIGRVNA DATA SEQUENCE DLANELGNLA QRSLSMVAKN LGAAVPDPGE FTDEDTALLA AADALLERVR DATA SEQUENCE EHFDVPAMHL ALEAIWSVLG AANRYFSAQE PWVLRKSDAA EDQQRFRTVL DATA SEQUENCE YTTLEVVRIA SLLLQPVMPE STAKLLDLLG QPTDERDFSA IANRIKPGTS DATA SEQUENCE LPAPSGIFPR Y 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 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.582 174.600 -0.029 0.000 1.055 2 S CA 0.000 58.161 58.200 -0.065 0.000 1.107 2 S CB 0.000 63.190 63.200 -0.017 0.000 0.593 3 E N 3.328 123.487 120.200 -0.069 0.000 2.344 3 E HA 0.394 4.907 4.350 0.272 0.000 0.270 3 E C -2.569 174.182 176.600 0.251 0.000 1.021 3 E CA -1.504 54.935 56.400 0.065 0.000 0.887 3 E CB 0.485 30.225 29.700 0.066 0.000 0.997 3 E HN 0.141 nan 8.360 nan 0.000 0.429 4 P HA 0.126 nan 4.420 nan 0.000 0.271 4 P C -1.237 176.345 177.300 0.471 0.000 1.218 4 P CA 0.107 63.383 63.100 0.294 0.000 0.780 4 P CB 0.293 32.032 31.700 0.065 0.000 0.901 5 F N 3.717 123.882 119.950 0.357 0.000 2.671 5 F HA 0.388 5.078 4.527 0.272 0.000 0.332 5 F C -1.710 174.266 175.800 0.294 0.000 1.189 5 F CA -0.920 57.219 58.000 0.232 0.000 0.988 5 F CB 0.862 39.905 39.000 0.072 0.000 1.258 5 F HN 0.177 nan 8.300 nan 0.000 0.471 6 Y N 8.185 128.283 120.300 -0.337 0.000 2.342 6 Y HA 0.642 5.355 4.550 0.272 0.000 0.338 6 Y C -1.357 174.244 175.900 -0.498 0.000 0.965 6 Y CA -1.751 56.196 58.100 -0.256 0.000 1.159 6 Y CB 0.897 39.327 38.460 -0.049 0.000 1.157 6 Y HN 0.625 nan 8.280 nan 0.000 0.486 7 I N 6.277 126.614 120.570 -0.388 0.000 2.569 7 I HA 0.617 4.950 4.170 0.272 0.000 0.296 7 I C -0.846 175.138 176.117 -0.222 0.000 1.028 7 I CA -0.323 60.724 61.300 -0.422 0.000 1.082 7 I CB 1.967 39.844 38.000 -0.206 0.000 1.264 7 I HN 0.750 nan 8.210 nan 0.000 0.429 8 T N 1.584 116.023 114.554 -0.192 0.000 2.896 8 T HA 0.665 5.178 4.350 0.272 0.000 0.297 8 T C -0.340 174.460 174.700 0.166 0.000 1.108 8 T CA -0.556 61.578 62.100 0.056 0.000 1.004 8 T CB 1.741 70.616 68.868 0.011 0.000 1.159 8 T HN 0.666 nan 8.240 nan 0.000 0.499 9 T N -0.719 114.003 114.554 0.280 0.000 2.950 9 T HA 0.775 5.288 4.350 0.272 0.000 0.288 9 T C 0.493 175.353 174.700 0.266 0.000 1.035 9 T CA -0.619 61.646 62.100 0.274 0.000 1.028 9 T CB 1.008 70.097 68.868 0.368 0.000 1.109 9 T HN 1.203 nan 8.240 nan 0.000 0.514 10 A N 1.859 124.804 122.820 0.209 0.000 2.498 10 A HA 0.523 5.006 4.320 0.272 0.000 0.239 10 A C 0.707 178.308 177.584 0.027 0.000 1.068 10 A CA -0.778 51.349 52.037 0.150 0.000 0.766 10 A CB -0.741 18.326 19.000 0.112 0.000 1.003 10 A HN 1.035 nan 8.150 nan 0.000 0.497 11 I N 0.499 120.964 120.570 -0.176 0.000 2.304 11 I HA 0.628 4.961 4.170 0.272 0.000 0.291 11 I C 0.474 176.317 176.117 -0.457 0.000 1.018 11 I CA -0.561 60.528 61.300 -0.353 0.000 1.260 11 I CB 1.007 38.709 38.000 -0.496 0.000 1.390 11 I HN 0.583 nan 8.210 nan 0.000 0.475 12 A N 6.029 128.606 122.820 -0.405 0.000 2.371 12 A HA 0.396 4.879 4.320 0.272 0.000 0.257 12 A C -0.586 176.654 177.584 -0.573 0.000 1.089 12 A CA -0.275 51.498 52.037 -0.439 0.000 0.794 12 A CB 0.014 18.784 19.000 -0.384 0.000 1.029 12 A HN 0.720 nan 8.150 nan 0.000 0.488 13 Y N 2.028 122.168 120.300 -0.267 0.000 2.496 13 Y HA 0.251 4.965 4.550 0.273 0.000 0.334 13 Y C -1.469 174.277 175.900 -0.257 0.000 1.080 13 Y CA -1.435 56.529 58.100 -0.228 0.000 1.355 13 Y CB 0.571 38.974 38.460 -0.095 0.000 1.193 13 Y HN 0.488 nan 8.280 nan 0.000 0.523 14 P HA 0.038 nan 4.420 nan 0.000 0.212 14 P C -0.200 177.183 177.300 0.139 0.000 1.816 14 P CA -0.140 62.923 63.100 -0.062 0.000 0.944 14 P CB -0.138 31.497 31.700 -0.108 0.000 1.896 15 N N -0.088 118.717 118.700 0.174 0.000 2.416 15 N HA 0.011 4.914 4.740 0.272 0.000 0.177 15 N C 0.742 176.350 175.510 0.163 0.000 1.036 15 N CA 0.419 53.556 53.050 0.145 0.000 0.901 15 N CB 0.132 38.690 38.487 0.118 0.000 0.976 15 N HN 0.215 nan 8.380 nan 0.000 0.444 16 G N 0.372 109.312 108.800 0.233 0.000 2.947 16 G HA2 0.493 4.616 3.960 0.272 0.000 0.293 16 G HA3 0.493 4.616 3.960 0.272 0.000 0.293 16 G C -0.957 174.071 174.900 0.212 0.000 1.243 16 G CA -0.148 45.075 45.100 0.204 0.000 0.802 16 G HN 0.153 nan 8.290 nan 0.000 0.560 17 V N -0.856 119.139 119.914 0.134 0.000 2.775 17 V HA 0.563 4.846 4.120 0.272 0.000 0.299 17 V C -2.344 173.706 176.094 -0.073 0.000 1.062 17 V CA -1.587 60.718 62.300 0.007 0.000 1.063 17 V CB 0.674 32.508 31.823 0.018 0.000 0.994 17 V HN 0.453 nan 8.190 nan 0.000 0.483 18 P HA 0.408 nan 4.420 nan 0.000 0.271 18 P C -1.007 176.252 177.300 -0.068 0.000 1.218 18 P CA 0.278 63.030 63.100 -0.580 0.000 0.780 18 P CB 0.329 31.416 31.700 -1.022 0.000 0.901 19 H N -0.317 118.923 119.070 0.284 0.000 2.927 19 H HA 0.431 5.150 4.556 0.271 0.000 0.316 19 H C 0.799 176.163 175.328 0.059 0.000 1.403 19 H CA -0.894 55.228 56.048 0.123 0.000 1.288 19 H CB -0.268 29.545 29.762 0.085 0.000 1.944 19 H HN 0.137 nan 8.280 nan 0.000 0.629 20 I N 0.787 121.490 120.570 0.223 0.000 2.315 20 I HA -0.116 4.217 4.170 0.272 0.000 0.251 20 I C 2.189 178.307 176.117 0.001 0.000 1.125 20 I CA 2.167 63.516 61.300 0.083 0.000 1.392 20 I CB -0.945 37.095 38.000 0.067 0.000 1.065 20 I HN 0.901 nan 8.210 nan 0.000 0.424 21 G N -1.056 107.749 108.800 0.008 0.000 2.418 21 G HA2 -0.282 3.841 3.960 0.272 0.000 0.217 21 G HA3 -0.282 3.841 3.960 0.272 0.000 0.217 21 G C 1.468 176.190 174.900 -0.296 0.000 1.158 21 G CA 1.241 46.207 45.100 -0.223 0.000 0.771 21 G HN 0.541 nan 8.290 nan 0.000 0.545 22 H N 0.635 119.546 119.070 -0.266 0.000 2.293 22 H HA 0.136 4.854 4.556 0.271 0.000 0.300 22 H C 2.946 177.825 175.328 -0.750 0.000 1.082 22 H CA 1.215 56.946 56.048 -0.527 0.000 1.308 22 H CB -0.066 29.516 29.762 -0.301 0.000 1.375 22 H HN 0.398 nan 8.280 nan 0.000 0.495 23 A N 0.626 123.355 122.820 -0.151 0.000 1.940 23 A HA -0.272 4.211 4.320 0.272 0.000 0.219 23 A C 2.125 179.705 177.584 -0.007 0.000 1.176 23 A CA 1.785 53.827 52.037 0.009 0.000 0.631 23 A CB -1.020 18.031 19.000 0.085 0.000 0.814 23 A HN 0.561 nan 8.150 nan 0.000 0.446 24 Y N 0.502 120.687 120.300 -0.193 0.000 2.128 24 Y HA -0.226 4.487 4.550 0.271 0.000 0.284 24 Y C 2.335 178.103 175.900 -0.219 0.000 1.154 24 Y CA 2.244 60.224 58.100 -0.201 0.000 1.149 24 Y CB -0.464 37.842 38.460 -0.258 0.000 0.976 24 Y HN 0.539 nan 8.280 nan 0.000 0.505 25 E N -1.196 118.775 120.200 -0.381 0.000 2.072 25 E HA -0.233 4.280 4.350 0.272 0.000 0.191 25 E C 2.124 178.694 176.600 -0.051 0.000 0.985 25 E CA 1.508 57.695 56.400 -0.355 0.000 0.801 25 E CB -0.521 29.079 29.700 -0.167 0.000 0.750 25 E HN 0.713 nan 8.360 nan 0.000 0.452 26 Y N 0.147 120.490 120.300 0.071 0.000 2.200 26 Y HA -0.165 4.547 4.550 0.271 0.000 0.290 26 Y C 2.369 178.354 175.900 0.143 0.000 1.137 26 Y CA 0.461 58.657 58.100 0.161 0.000 1.163 26 Y CB -0.060 38.512 38.460 0.187 0.000 0.988 26 Y HN 0.065 nan 8.280 nan 0.000 0.518 27 I N 0.007 120.697 120.570 0.200 0.000 2.252 27 I HA -0.287 4.046 4.170 0.272 0.000 0.245 27 I C 2.680 178.792 176.117 -0.008 0.000 1.102 27 I CA 0.996 62.365 61.300 0.115 0.000 1.385 27 I CB -0.527 37.521 38.000 0.080 0.000 1.064 27 I HN 0.187 nan 8.210 nan 0.000 0.414 28 A N 0.527 123.246 122.820 -0.168 0.000 1.883 28 A HA -0.225 4.258 4.320 0.272 0.000 0.217 28 A C 2.390 179.835 177.584 -0.232 0.000 1.186 28 A CA 2.627 54.449 52.037 -0.357 0.000 0.624 28 A CB -1.168 17.489 19.000 -0.571 0.000 0.822 28 A HN 0.410 nan 8.150 nan 0.000 0.444 29 T N -0.517 113.992 114.554 -0.074 0.000 2.777 29 T HA -0.118 4.395 4.350 0.272 0.000 0.266 29 T C 1.661 176.257 174.700 -0.173 0.000 1.040 29 T CA 1.524 63.579 62.100 -0.074 0.000 1.141 29 T CB -0.425 68.487 68.868 0.073 0.000 0.868 29 T HN 0.636 nan 8.240 nan 0.000 0.444 30 D N 1.389 121.808 120.400 0.032 0.000 2.123 30 D HA -0.074 4.729 4.640 0.272 0.000 0.196 30 D C 2.228 178.568 176.300 0.068 0.000 0.992 30 D CA 1.247 55.318 54.000 0.119 0.000 0.833 30 D CB -0.317 40.664 40.800 0.302 0.000 0.954 30 D HN 0.344 nan 8.370 nan 0.000 0.455 31 A N -0.068 122.799 122.820 0.078 0.000 1.908 31 A HA -0.131 4.352 4.320 0.272 0.000 0.218 31 A C 2.382 180.132 177.584 0.277 0.000 1.181 31 A CA 1.362 53.509 52.037 0.183 0.000 0.627 31 A CB -0.752 18.343 19.000 0.158 0.000 0.818 31 A HN 0.392 nan 8.150 nan 0.000 0.445 32 I N -0.401 120.254 120.570 0.143 0.000 2.233 32 I HA -0.209 4.124 4.170 0.272 0.000 0.243 32 I C 2.965 179.097 176.117 0.026 0.000 1.093 32 I CA 0.963 62.345 61.300 0.135 0.000 1.380 32 I CB -0.406 37.605 38.000 0.018 0.000 1.067 32 I HN 0.321 nan 8.210 nan 0.000 0.413 33 A N 1.007 123.796 122.820 -0.052 0.000 1.908 33 A HA -0.216 4.267 4.320 0.272 0.000 0.218 33 A C 2.426 180.019 177.584 0.015 0.000 1.181 33 A CA 1.644 53.651 52.037 -0.049 0.000 0.627 33 A CB -0.599 18.226 19.000 -0.291 0.000 0.818 33 A HN 0.316 nan 8.150 nan 0.000 0.445 34 R N -2.203 118.321 120.500 0.040 0.000 2.075 34 R HA -0.065 4.438 4.340 0.272 0.000 0.232 34 R C 2.031 178.310 176.300 -0.035 0.000 1.126 34 R CA 1.451 57.564 56.100 0.023 0.000 0.963 34 R CB -0.481 29.853 30.300 0.056 0.000 0.858 34 R HN 0.595 nan 8.270 nan 0.000 0.435 35 F N 2.217 122.080 119.950 -0.145 0.000 2.095 35 F HA -0.238 4.452 4.527 0.272 0.000 0.298 35 F C 2.105 177.828 175.800 -0.128 0.000 1.104 35 F CA 1.571 59.462 58.000 -0.182 0.000 1.232 35 F CB 0.129 38.792 39.000 -0.562 0.000 0.987 35 F HN -0.200 nan 8.300 nan 0.000 0.475 36 K N 0.330 120.735 120.400 0.008 0.000 2.097 36 K HA -0.114 4.370 4.320 0.272 0.000 0.205 36 K C 2.169 178.787 176.600 0.030 0.000 1.050 36 K CA 1.153 57.364 56.287 -0.127 0.000 0.938 36 K CB -0.463 31.649 32.500 -0.646 0.000 0.718 36 K HN 0.363 nan 8.250 nan 0.000 0.442 37 R N 0.570 121.051 120.500 -0.031 0.000 2.073 37 R HA -0.020 4.483 4.340 0.272 0.000 0.234 37 R C 2.402 178.599 176.300 -0.172 0.000 1.134 37 R CA 1.027 57.105 56.100 -0.037 0.000 0.952 37 R CB -0.382 29.897 30.300 -0.034 0.000 0.850 37 R HN 0.119 nan 8.270 nan 0.000 0.433 38 L N 0.197 121.179 121.223 -0.401 0.000 2.376 38 L HA -0.099 4.404 4.340 0.272 0.000 0.219 38 L C 1.391 177.847 176.870 -0.690 0.000 1.133 38 L CA 0.696 55.064 54.840 -0.787 0.000 0.816 38 L CB -0.121 41.015 42.059 -1.538 0.000 0.933 38 L HN 0.059 nan 8.230 nan 0.000 0.449 39 D N -0.298 119.940 120.400 -0.270 0.000 2.349 39 D HA 0.130 4.933 4.640 0.272 0.000 0.214 39 D C 1.347 177.668 176.300 0.035 0.000 1.063 39 D CA 0.698 54.740 54.000 0.069 0.000 0.847 39 D CB 0.456 41.407 40.800 0.252 0.000 0.933 39 D HN 0.219 nan 8.370 nan 0.000 0.513 40 G N -0.246 108.537 108.800 -0.028 0.000 2.134 40 G HA2 -0.255 3.868 3.960 0.272 0.000 0.209 40 G HA3 -0.255 3.868 3.960 0.272 0.000 0.209 40 G C -0.193 174.624 174.900 -0.139 0.000 0.993 40 G CA -0.266 44.772 45.100 -0.103 0.000 0.669 40 G HN 0.268 nan 8.290 nan 0.000 0.519 41 Y N 0.413 120.705 120.300 -0.012 0.000 2.335 41 Y HA 0.528 5.241 4.550 0.272 0.000 0.323 41 Y C 0.564 176.522 175.900 0.096 0.000 1.224 41 Y CA -0.682 57.448 58.100 0.050 0.000 1.241 41 Y CB 1.110 39.595 38.460 0.042 0.000 1.235 41 Y HN 0.091 nan 8.280 nan 0.000 0.492 42 D N 1.913 122.499 120.400 0.310 0.000 2.422 42 D HA 0.240 5.043 4.640 0.272 0.000 0.227 42 D C -1.225 175.354 176.300 0.464 0.000 1.190 42 D CA 0.025 54.211 54.000 0.309 0.000 0.905 42 D CB 0.196 41.136 40.800 0.232 0.000 1.034 42 D HN 0.195 nan 8.370 nan 0.000 0.507 43 V N 4.980 125.121 119.914 0.379 0.000 2.427 43 V HA 0.414 4.697 4.120 0.272 0.000 0.286 43 V C 0.504 176.735 176.094 0.228 0.000 1.034 43 V CA -0.778 61.750 62.300 0.379 0.000 0.893 43 V CB 1.417 33.429 31.823 0.315 0.000 0.982 43 V HN 0.411 nan 8.190 nan 0.000 0.452 44 R N 3.517 124.068 120.500 0.086 0.000 2.445 44 R HA 0.469 4.973 4.340 0.272 0.000 0.308 44 R C -1.837 174.644 176.300 0.302 0.000 0.961 44 R CA -0.619 55.434 56.100 -0.080 0.000 0.862 44 R CB 1.182 30.980 30.300 -0.835 0.000 1.144 44 R HN 0.658 nan 8.270 nan 0.000 0.447 45 Y N 5.868 126.264 120.300 0.160 0.000 2.332 45 Y HA 0.397 5.110 4.550 0.272 0.000 0.326 45 Y C -1.918 174.121 175.900 0.231 0.000 0.978 45 Y CA -1.544 56.679 58.100 0.205 0.000 1.205 45 Y CB 1.010 39.588 38.460 0.196 0.000 1.131 45 Y HN 0.583 nan 8.280 nan 0.000 0.462 46 L N 5.484 126.982 121.223 0.458 0.000 2.317 46 L HA 0.821 5.324 4.340 0.272 0.000 0.281 46 L C -0.338 176.574 176.870 0.069 0.000 1.024 46 L CA 0.150 55.122 54.840 0.220 0.000 0.810 46 L CB 2.004 44.272 42.059 0.350 0.000 1.240 46 L HN 0.753 nan 8.230 nan 0.000 0.427 47 T N 2.298 116.731 114.554 -0.201 0.000 2.787 47 T HA 0.908 5.421 4.350 0.272 0.000 0.297 47 T C -0.572 173.667 174.700 -0.769 0.000 1.221 47 T CA 0.032 61.908 62.100 -0.375 0.000 1.006 47 T CB 1.394 69.980 68.868 -0.471 0.000 1.328 47 T HN 1.097 nan 8.240 nan 0.000 0.509 48 G N 0.646 108.839 108.800 -1.012 0.000 2.398 48 G HA2 0.442 4.565 3.960 0.272 0.000 0.251 48 G HA3 0.442 4.565 3.960 0.272 0.000 0.251 48 G C -0.823 173.478 174.900 -0.999 0.000 1.277 48 G CA 0.254 44.370 45.100 -1.639 0.000 0.927 48 G HN 1.376 nan 8.290 nan 0.000 0.477 49 T N -1.780 112.305 114.554 -0.782 0.000 2.900 49 T HA 0.632 5.145 4.350 0.272 0.000 0.295 49 T C -1.807 172.589 174.700 -0.507 0.000 1.044 49 T CA -0.446 61.318 62.100 -0.560 0.000 0.995 49 T CB 2.571 71.207 68.868 -0.387 0.000 1.072 49 T HN 0.554 nan 8.240 nan 0.000 0.473 50 D N 1.857 121.953 120.400 -0.506 0.000 2.454 50 D HA 0.326 5.130 4.640 0.272 0.000 0.225 50 D C 1.195 177.331 176.300 -0.274 0.000 1.081 50 D CA -0.805 52.901 54.000 -0.489 0.000 0.864 50 D CB 1.114 41.477 40.800 -0.727 0.000 1.040 50 D HN 0.488 nan 8.370 nan 0.000 0.517 51 V N 1.333 121.048 119.914 -0.332 0.000 3.471 51 V HA 0.274 4.557 4.120 0.272 0.000 0.258 51 V C 0.635 176.642 176.094 -0.144 0.000 1.192 51 V CA 0.584 62.763 62.300 -0.202 0.000 1.116 51 V CB -0.901 30.803 31.823 -0.197 0.000 0.792 51 V HN 0.368 nan 8.190 nan 0.000 0.459 52 H N 0.769 119.696 119.070 -0.239 0.000 2.497 52 H HA 0.752 5.471 4.556 0.272 0.000 0.331 52 H C 0.762 176.015 175.328 -0.125 0.000 1.457 52 H CA 0.439 56.143 56.048 -0.574 0.000 1.459 52 H CB 0.880 30.206 29.762 -0.727 0.000 1.728 52 H HN 0.619 nan 8.280 nan 0.000 0.691 53 G N -0.582 108.301 108.800 0.138 0.000 2.555 53 G HA2 -0.189 3.934 3.960 0.272 0.000 0.686 53 G HA3 -0.189 3.934 3.960 0.272 0.000 0.686 53 G C 0.124 175.058 174.900 0.056 0.000 1.275 53 G CA -0.294 44.900 45.100 0.156 0.000 0.871 53 G HN 0.591 nan 8.290 nan 0.000 0.603 54 Q N -0.276 119.360 119.800 -0.273 0.000 2.079 54 Q HA -0.061 4.443 4.340 0.272 0.000 0.200 54 Q C 2.680 178.586 176.000 -0.157 0.000 0.974 54 Q CA 1.727 57.282 55.803 -0.412 0.000 0.840 54 Q CB -0.065 28.399 28.738 -0.457 0.000 0.898 54 Q HN 0.602 nan 8.270 nan 0.000 0.430 55 K N 0.056 120.372 120.400 -0.141 0.000 2.032 55 K HA -0.188 4.295 4.320 0.272 0.000 0.209 55 K C 2.006 178.558 176.600 -0.080 0.000 1.048 55 K CA 1.309 57.512 56.287 -0.140 0.000 0.927 55 K CB 0.078 32.406 32.500 -0.286 0.000 0.712 55 K HN 0.159 nan 8.250 nan 0.000 0.441 56 M N 0.184 119.766 119.600 -0.030 0.000 2.132 56 M HA -0.091 4.552 4.480 0.272 0.000 0.263 56 M C 2.393 178.708 176.300 0.026 0.000 1.065 56 M CA 1.547 56.892 55.300 0.075 0.000 1.122 56 M CB -1.000 31.769 32.600 0.283 0.000 1.365 56 M HN 0.265 nan 8.290 nan 0.000 0.411 57 A N -0.053 122.800 122.820 0.055 0.000 1.933 57 A HA -0.171 4.312 4.320 0.272 0.000 0.218 57 A C 2.077 179.617 177.584 -0.072 0.000 1.175 57 A CA 1.646 53.646 52.037 -0.062 0.000 0.628 57 A CB -0.653 18.369 19.000 0.037 0.000 0.814 57 A HN 0.567 nan 8.150 nan 0.000 0.444 58 E N -0.819 119.348 120.200 -0.054 0.000 2.072 58 E HA -0.121 4.393 4.350 0.272 0.000 0.191 58 E C 2.095 178.677 176.600 -0.031 0.000 0.985 58 E CA 1.572 57.948 56.400 -0.040 0.000 0.801 58 E CB -0.290 29.390 29.700 -0.033 0.000 0.750 58 E HN 0.623 nan 8.360 nan 0.000 0.452 59 T N 1.087 115.626 114.554 -0.025 0.000 2.720 59 T HA -0.179 4.335 4.350 0.272 0.000 0.268 59 T C 2.015 176.699 174.700 -0.027 0.000 1.037 59 T CA 1.264 63.357 62.100 -0.012 0.000 1.144 59 T CB -0.235 68.637 68.868 0.008 0.000 0.864 59 T HN 0.233 nan 8.240 nan 0.000 0.444 60 A N 1.485 124.269 122.820 -0.060 0.000 1.902 60 A HA 0.181 4.664 4.320 0.272 0.000 0.217 60 A C 2.664 180.205 177.584 -0.072 0.000 1.181 60 A CA 1.783 53.766 52.037 -0.089 0.000 0.623 60 A CB -1.107 17.788 19.000 -0.175 0.000 0.818 60 A HN 0.514 nan 8.150 nan 0.000 0.443 61 A N -0.267 122.515 122.820 -0.065 0.000 1.930 61 A HA -0.138 4.345 4.320 0.272 0.000 0.217 61 A C 2.100 179.667 177.584 -0.027 0.000 1.175 61 A CA 1.743 53.753 52.037 -0.045 0.000 0.627 61 A CB -0.395 18.584 19.000 -0.036 0.000 0.815 61 A HN 0.542 nan 8.150 nan 0.000 0.443 62 K N -0.362 120.026 120.400 -0.020 0.000 2.097 62 K HA -0.129 4.354 4.320 0.272 0.000 0.206 62 K C 1.771 178.366 176.600 -0.009 0.000 1.049 62 K CA 1.548 57.830 56.287 -0.009 0.000 0.933 62 K CB -0.130 32.369 32.500 -0.001 0.000 0.717 62 K HN 0.592 nan 8.250 nan 0.000 0.442 63 E N -0.602 119.590 120.200 -0.014 0.000 2.358 63 E HA -0.028 4.485 4.350 0.272 0.000 0.195 63 E C 0.685 177.275 176.600 -0.018 0.000 1.010 63 E CA 0.413 56.806 56.400 -0.012 0.000 0.856 63 E CB 0.304 29.997 29.700 -0.012 0.000 0.795 63 E HN 0.493 nan 8.360 nan 0.000 0.504 64 G N 1.996 110.781 108.800 -0.025 0.000 2.149 64 G HA2 -0.258 3.865 3.960 0.272 0.000 0.235 64 G HA3 -0.258 3.865 3.960 0.272 0.000 0.235 64 G C 0.154 175.034 174.900 -0.035 0.000 1.018 64 G CA 0.543 45.627 45.100 -0.026 0.000 0.728 64 G HN 0.349 nan 8.290 nan 0.000 0.508 65 I N -3.137 117.403 120.570 -0.048 0.000 2.785 65 I HA 0.803 5.136 4.170 0.272 0.000 0.302 65 I C -2.471 173.588 176.117 -0.097 0.000 1.069 65 I CA -3.377 57.887 61.300 -0.061 0.000 1.045 65 I CB 1.855 39.824 38.000 -0.052 0.000 1.236 65 I HN -0.150 nan 8.210 nan 0.000 0.429 66 P HA 0.136 nan 4.420 nan 0.000 0.269 66 P C 0.451 177.586 177.300 -0.276 0.000 1.215 66 P CA -0.103 62.895 63.100 -0.171 0.000 0.780 66 P CB 1.013 32.633 31.700 -0.134 0.000 0.898 67 A N 3.000 125.533 122.820 -0.478 0.000 1.908 67 A HA -0.193 4.290 4.320 0.272 0.000 0.218 67 A C 2.122 179.235 177.584 -0.785 0.000 1.181 67 A CA 2.236 53.773 52.037 -0.833 0.000 0.627 67 A CB -1.664 16.357 19.000 -1.633 0.000 0.818 67 A HN 0.564 nan 8.150 nan 0.000 0.445 68 A N -0.257 122.164 122.820 -0.666 0.000 1.933 68 A HA -0.139 4.344 4.320 0.272 0.000 0.218 68 A C 1.961 179.503 177.584 -0.070 0.000 1.175 68 A CA 2.133 54.050 52.037 -0.199 0.000 0.628 68 A CB -0.440 18.547 19.000 -0.021 0.000 0.814 68 A HN 0.641 nan 8.150 nan 0.000 0.444 69 E N -0.135 119.999 120.200 -0.109 0.000 2.047 69 E HA -0.159 4.354 4.350 0.272 0.000 0.191 69 E C 1.799 178.375 176.600 -0.040 0.000 0.987 69 E CA 1.372 57.738 56.400 -0.056 0.000 0.799 69 E CB -0.462 29.201 29.700 -0.061 0.000 0.752 69 E HN 0.399 nan 8.360 nan 0.000 0.449 70 L N 0.358 121.539 121.223 -0.070 0.000 2.046 70 L HA -0.066 4.437 4.340 0.272 0.000 0.208 70 L C 2.300 179.179 176.870 0.016 0.000 1.077 70 L CA 2.225 57.046 54.840 -0.032 0.000 0.747 70 L CB -0.865 41.159 42.059 -0.057 0.000 0.896 70 L HN 0.254 nan 8.230 nan 0.000 0.432 71 A N -0.382 122.457 122.820 0.031 0.000 1.883 71 A HA -0.270 4.214 4.320 0.272 0.000 0.217 71 A C 2.559 180.188 177.584 0.076 0.000 1.186 71 A CA 2.000 54.099 52.037 0.103 0.000 0.624 71 A CB -0.714 18.437 19.000 0.253 0.000 0.822 71 A HN 0.516 nan 8.150 nan 0.000 0.444 72 R N -0.699 119.839 120.500 0.063 0.000 2.066 72 R HA -0.115 4.388 4.340 0.272 0.000 0.232 72 R C 2.515 178.839 176.300 0.039 0.000 1.131 72 R CA 1.515 57.645 56.100 0.050 0.000 0.955 72 R CB -0.337 29.987 30.300 0.040 0.000 0.851 72 R HN 0.554 nan 8.270 nan 0.000 0.432 73 R N 0.185 120.703 120.500 0.031 0.000 2.073 73 R HA -0.115 4.388 4.340 0.272 0.000 0.234 73 R C 1.593 177.923 176.300 0.050 0.000 1.134 73 R CA 1.997 58.113 56.100 0.027 0.000 0.952 73 R CB -0.202 30.109 30.300 0.017 0.000 0.850 73 R HN 0.260 nan 8.270 nan 0.000 0.433 74 N N -0.017 118.731 118.700 0.079 0.000 2.331 74 N HA -0.048 4.855 4.740 0.272 0.000 0.180 74 N C 1.631 177.282 175.510 0.235 0.000 1.019 74 N CA 1.142 54.281 53.050 0.147 0.000 0.881 74 N CB -0.077 38.508 38.487 0.164 0.000 0.972 74 N HN 0.112 nan 8.380 nan 0.000 0.435 75 S N 0.745 116.535 115.700 0.150 0.000 2.383 75 S HA -0.072 4.561 4.470 0.272 0.000 0.227 75 S C 1.095 175.745 174.600 0.084 0.000 1.026 75 S CA 0.824 59.123 58.200 0.165 0.000 0.981 75 S CB -0.139 63.134 63.200 0.121 0.000 0.818 75 S HN 0.300 nan 8.310 nan 0.000 0.472 76 D N 1.292 121.702 120.400 0.016 0.000 2.149 76 D HA -0.070 4.733 4.640 0.272 0.000 0.198 76 D C 1.959 178.215 176.300 -0.073 0.000 0.990 76 D CA 0.745 54.703 54.000 -0.069 0.000 0.839 76 D CB -0.438 40.340 40.800 -0.038 0.000 0.948 76 D HN 0.225 nan 8.370 nan 0.000 0.460 77 V N 0.278 120.191 119.914 -0.001 0.000 2.358 77 V HA -0.203 4.080 4.120 0.272 0.000 0.246 77 V C 2.117 178.157 176.094 -0.091 0.000 1.047 77 V CA 1.177 63.450 62.300 -0.045 0.000 1.035 77 V CB -0.590 31.209 31.823 -0.041 0.000 0.658 77 V HN 0.071 nan 8.190 nan 0.000 0.452 78 F N 0.204 120.102 119.950 -0.087 0.000 2.146 78 F HA -0.182 4.508 4.527 0.272 0.000 0.298 78 F C 2.658 178.329 175.800 -0.215 0.000 1.096 78 F CA 2.082 60.046 58.000 -0.060 0.000 1.275 78 F CB -0.324 38.712 39.000 0.061 0.000 1.008 78 F HN 0.106 nan 8.300 nan 0.000 0.480 79 Q N 0.171 119.734 119.800 -0.396 0.000 2.079 79 Q HA -0.179 4.325 4.340 0.272 0.000 0.200 79 Q C 2.371 178.170 176.000 -0.334 0.000 0.974 79 Q CA 1.366 56.635 55.803 -0.890 0.000 0.840 79 Q CB -0.037 27.935 28.738 -1.277 0.000 0.898 79 Q HN 0.307 nan 8.270 nan 0.000 0.430 80 R N 0.029 120.405 120.500 -0.206 0.000 2.096 80 R HA -0.159 4.344 4.340 0.272 0.000 0.235 80 R C 2.412 178.681 176.300 -0.051 0.000 1.127 80 R CA 1.144 57.184 56.100 -0.100 0.000 0.968 80 R CB -0.371 29.880 30.300 -0.081 0.000 0.861 80 R HN 0.280 nan 8.270 nan 0.000 0.440 81 L N 1.395 122.582 121.223 -0.061 0.000 2.017 81 L HA -0.208 4.295 4.340 0.272 0.000 0.208 81 L C 2.083 178.986 176.870 0.056 0.000 1.073 81 L CA 1.807 56.641 54.840 -0.011 0.000 0.745 81 L CB -0.374 41.660 42.059 -0.041 0.000 0.894 81 L HN 0.123 nan 8.230 nan 0.000 0.432 82 Q N -0.495 119.334 119.800 0.048 0.000 2.170 82 Q HA -0.228 4.275 4.340 0.272 0.000 0.203 82 Q C 2.075 178.197 176.000 0.203 0.000 0.976 82 Q CA 1.854 57.732 55.803 0.126 0.000 0.858 82 Q CB -0.164 28.589 28.738 0.025 0.000 0.907 82 Q HN 0.691 nan 8.270 nan 0.000 0.433 83 E N 0.869 121.157 120.200 0.147 0.000 2.106 83 E HA -0.165 4.348 4.350 0.272 0.000 0.192 83 E C 1.871 178.507 176.600 0.059 0.000 0.984 83 E CA 0.778 57.236 56.400 0.096 0.000 0.806 83 E CB 0.035 29.764 29.700 0.049 0.000 0.750 83 E HN 0.152 nan 8.360 nan 0.000 0.458 84 K N 0.830 121.262 120.400 0.054 0.000 2.217 84 K HA -0.041 4.442 4.320 0.272 0.000 0.202 84 K C 1.625 178.270 176.600 0.075 0.000 1.051 84 K CA 0.548 56.865 56.287 0.050 0.000 0.952 84 K CB 0.163 32.685 32.500 0.036 0.000 0.736 84 K HN 0.087 nan 8.250 nan 0.000 0.453 85 L N 1.006 122.293 121.223 0.106 0.000 2.599 85 L HA 0.032 4.535 4.340 0.272 0.000 0.230 85 L C 0.237 177.187 176.870 0.133 0.000 1.141 85 L CA -0.174 54.747 54.840 0.134 0.000 0.877 85 L CB -0.468 41.701 42.059 0.183 0.000 1.009 85 L HN 0.332 nan 8.230 nan 0.000 0.447 86 N N 1.167 119.930 118.700 0.105 0.000 2.738 86 N HA -0.195 4.708 4.740 0.272 0.000 0.249 86 N C -0.452 175.123 175.510 0.108 0.000 1.047 86 N CA 0.333 53.431 53.050 0.079 0.000 0.707 86 N CB -0.782 37.747 38.487 0.070 0.000 0.937 86 N HN 0.068 nan 8.380 nan 0.000 0.545 87 I N 0.879 121.540 120.570 0.152 0.000 2.416 87 I HA 0.079 4.412 4.170 0.272 0.000 0.288 87 I C 1.233 177.383 176.117 0.055 0.000 1.051 87 I CA -0.087 61.354 61.300 0.236 0.000 1.375 87 I CB 0.779 39.007 38.000 0.379 0.000 1.407 87 I HN 0.381 nan 8.210 nan 0.000 0.516 88 S N 6.356 122.141 115.700 0.142 0.000 2.849 88 S HA 0.205 4.838 4.470 0.272 0.000 0.244 88 S C 0.064 174.670 174.600 0.010 0.000 1.297 88 S CA -0.815 57.390 58.200 0.009 0.000 1.241 88 S CB -1.353 61.919 63.200 0.121 0.000 0.958 88 S HN 0.372 nan 8.310 nan 0.000 0.489 89 F N 0.177 120.008 119.950 -0.197 0.000 2.518 89 F HA 0.455 5.146 4.527 0.273 0.000 0.359 89 F C 0.810 176.539 175.800 -0.118 0.000 1.118 89 F CA -1.013 56.708 58.000 -0.465 0.000 1.287 89 F CB 0.396 39.050 39.000 -0.576 0.000 1.132 89 F HN 0.028 nan 8.300 nan 0.000 0.587 90 D N 0.750 121.223 120.400 0.123 0.000 2.305 90 D HA 0.002 4.805 4.640 0.272 0.000 0.206 90 D C 0.440 176.848 176.300 0.180 0.000 0.974 90 D CA 0.872 54.937 54.000 0.108 0.000 0.871 90 D CB 0.251 41.111 40.800 0.099 0.000 0.947 90 D HN 0.551 nan 8.370 nan 0.000 0.516 91 R N -0.023 120.638 120.500 0.269 0.000 2.535 91 R HA 0.175 4.678 4.340 0.272 0.000 0.274 91 R C -1.938 174.455 176.300 0.156 0.000 1.090 91 R CA -0.593 55.652 56.100 0.242 0.000 0.930 91 R CB 1.195 31.572 30.300 0.128 0.000 1.223 91 R HN -0.206 nan 8.270 nan 0.000 0.441 92 F N 6.490 126.407 119.950 -0.055 0.000 2.334 92 F HA 0.394 5.084 4.527 0.272 0.000 0.365 92 F C -0.270 175.412 175.800 -0.197 0.000 1.124 92 F CA -0.563 57.222 58.000 -0.359 0.000 1.166 92 F CB 0.388 39.076 39.000 -0.521 0.000 1.355 92 F HN 0.446 nan 8.300 nan 0.000 0.532 93 I N 6.298 126.621 120.570 -0.411 0.000 2.532 93 I HA 0.426 4.759 4.170 0.272 0.000 0.292 93 I C -0.683 175.193 176.117 -0.401 0.000 1.014 93 I CA -0.484 60.643 61.300 -0.289 0.000 1.340 93 I CB 0.491 38.346 38.000 -0.241 0.000 1.422 93 I HN 0.584 nan 8.210 nan 0.000 0.528 94 R N 3.139 123.491 120.500 -0.246 0.000 2.628 94 R HA 0.268 4.771 4.340 0.272 0.000 0.288 94 R C 0.601 176.717 176.300 -0.306 0.000 0.980 94 R CA -0.400 55.547 56.100 -0.256 0.000 0.891 94 R CB 1.675 31.925 30.300 -0.084 0.000 1.188 94 R HN 0.696 nan 8.270 nan 0.000 0.450 95 T N -2.559 111.736 114.554 -0.432 0.000 3.163 95 T HA -0.120 4.393 4.350 0.272 0.000 0.260 95 T C 1.304 175.976 174.700 -0.047 0.000 1.156 95 T CA 1.062 62.875 62.100 -0.478 0.000 1.072 95 T CB -0.174 68.395 68.868 -0.497 0.000 0.937 95 T HN 0.543 nan 8.240 nan 0.000 0.528 96 S N 0.082 115.754 115.700 -0.048 0.000 2.558 96 S HA 0.098 4.731 4.470 0.272 0.000 0.217 96 S C 0.208 174.938 174.600 0.216 0.000 0.975 96 S CA -0.520 57.789 58.200 0.182 0.000 0.912 96 S CB -0.281 62.975 63.200 0.092 0.000 0.776 96 S HN 0.362 nan 8.310 nan 0.000 0.526 97 D N 2.233 122.728 120.400 0.158 0.000 2.443 97 D HA 0.434 5.237 4.640 0.272 0.000 0.239 97 D C 1.321 177.742 176.300 0.203 0.000 1.136 97 D CA 0.478 54.560 54.000 0.137 0.000 0.879 97 D CB 1.079 41.937 40.800 0.096 0.000 1.195 97 D HN 0.229 nan 8.370 nan 0.000 0.443 98 A N 3.144 126.015 122.820 0.085 0.000 1.908 98 A HA -0.233 4.250 4.320 0.272 0.000 0.218 98 A C 1.644 179.294 177.584 0.110 0.000 1.181 98 A CA 1.901 53.962 52.037 0.040 0.000 0.627 98 A CB -0.357 18.635 19.000 -0.014 0.000 0.818 98 A HN 0.693 nan 8.150 nan 0.000 0.445 99 D N -1.355 119.111 120.400 0.109 0.000 2.219 99 D HA -0.189 4.614 4.640 0.272 0.000 0.205 99 D C 1.552 177.936 176.300 0.141 0.000 0.970 99 D CA 1.653 55.713 54.000 0.100 0.000 0.851 99 D CB -0.860 39.992 40.800 0.086 0.000 0.943 99 D HN 0.648 nan 8.370 nan 0.000 0.488 100 H N -0.981 118.149 119.070 0.101 0.000 2.428 100 H HA -0.050 4.669 4.556 0.271 0.000 0.296 100 H C 1.401 176.769 175.328 0.067 0.000 1.062 100 H CA 1.279 57.371 56.048 0.073 0.000 1.350 100 H CB -0.287 29.493 29.762 0.030 0.000 1.403 100 H HN 0.038 nan 8.280 nan 0.000 0.533 101 Y N 0.937 121.209 120.300 -0.047 0.000 2.145 101 Y HA -0.181 4.533 4.550 0.272 0.000 0.286 101 Y C 2.521 178.338 175.900 -0.138 0.000 1.145 101 Y CA 1.672 59.704 58.100 -0.113 0.000 1.148 101 Y CB -0.009 38.415 38.460 -0.060 0.000 0.981 101 Y HN 0.290 nan 8.280 nan 0.000 0.507 102 E N -0.427 119.809 120.200 0.061 0.000 2.072 102 E HA -0.178 4.335 4.350 0.272 0.000 0.191 102 E C 2.412 178.976 176.600 -0.061 0.000 0.985 102 E CA 1.048 57.438 56.400 -0.017 0.000 0.801 102 E CB -0.513 29.172 29.700 -0.025 0.000 0.750 102 E HN 0.442 nan 8.360 nan 0.000 0.452 103 A N 1.066 123.859 122.820 -0.044 0.000 1.877 103 A HA -0.150 4.333 4.320 0.272 0.000 0.216 103 A C 2.518 180.135 177.584 0.055 0.000 1.186 103 A CA 1.826 53.905 52.037 0.071 0.000 0.620 103 A CB -0.536 18.566 19.000 0.170 0.000 0.822 103 A HN 0.185 nan 8.150 nan 0.000 0.443 104 S N -0.096 115.484 115.700 -0.200 0.000 2.370 104 S HA -0.170 4.464 4.470 0.272 0.000 0.226 104 S C 1.934 176.490 174.600 -0.074 0.000 1.033 104 S CA 1.707 59.774 58.200 -0.222 0.000 1.011 104 S CB -0.263 62.669 63.200 -0.446 0.000 0.852 104 S HN 0.618 nan 8.310 nan 0.000 0.457 105 K N 1.166 121.507 120.400 -0.098 0.000 2.147 105 K HA 0.030 4.513 4.320 0.272 0.000 0.205 105 K C 2.333 178.959 176.600 0.042 0.000 1.049 105 K CA 1.078 57.329 56.287 -0.061 0.000 0.936 105 K CB -0.249 32.196 32.500 -0.092 0.000 0.722 105 K HN 0.344 nan 8.250 nan 0.000 0.446 106 A N 1.357 124.203 122.820 0.042 0.000 1.897 106 A HA -0.089 4.394 4.320 0.272 0.000 0.215 106 A C 2.060 179.764 177.584 0.200 0.000 1.181 106 A CA 0.869 52.937 52.037 0.052 0.000 0.620 106 A CB -0.380 18.534 19.000 -0.143 0.000 0.821 106 A HN 0.292 nan 8.150 nan 0.000 0.443 107 I N -1.481 119.274 120.570 0.310 0.000 2.439 107 I HA -0.182 4.152 4.170 0.272 0.000 0.251 107 I C 2.321 178.514 176.117 0.126 0.000 1.139 107 I CA 0.971 62.405 61.300 0.223 0.000 1.438 107 I CB -0.137 37.915 38.000 0.087 0.000 1.085 107 I HN 0.708 nan 8.210 nan 0.000 0.427 108 W N 2.118 123.387 121.300 -0.052 0.000 2.358 108 W HA -0.251 4.570 4.660 0.268 0.000 0.303 108 W C 2.343 178.836 176.519 -0.042 0.000 1.208 108 W CA 1.657 58.950 57.345 -0.087 0.000 1.274 108 W CB -0.251 29.130 29.460 -0.132 0.000 1.138 108 W HN 0.125 nan 8.180 nan 0.000 0.515 109 K N 0.494 121.041 120.400 0.246 0.000 2.057 109 K HA -0.199 4.284 4.320 0.272 0.000 0.207 109 K C 2.315 178.962 176.600 0.079 0.000 1.049 109 K CA 1.509 57.886 56.287 0.150 0.000 0.931 109 K CB -0.234 32.326 32.500 0.101 0.000 0.714 109 K HN 0.012 nan 8.250 nan 0.000 0.440 110 R N 0.007 120.558 120.500 0.086 0.000 2.083 110 R HA -0.108 4.395 4.340 0.272 0.000 0.237 110 R C 2.428 178.765 176.300 0.062 0.000 1.137 110 R CA 2.097 58.246 56.100 0.082 0.000 0.951 110 R CB -0.227 30.145 30.300 0.120 0.000 0.851 110 R HN 0.286 nan 8.270 nan 0.000 0.434 111 M N -0.474 119.141 119.600 0.025 0.000 2.175 111 M HA -0.079 4.564 4.480 0.272 0.000 0.264 111 M C 2.453 178.747 176.300 -0.009 0.000 1.063 111 M CA 1.475 56.796 55.300 0.035 0.000 1.119 111 M CB -0.170 32.423 32.600 -0.012 0.000 1.377 111 M HN 0.240 nan 8.290 nan 0.000 0.415 112 A N 0.392 123.159 122.820 -0.089 0.000 1.898 112 A HA -0.156 4.327 4.320 0.272 0.000 0.216 112 A C 1.644 179.239 177.584 0.019 0.000 1.181 112 A CA 1.786 53.789 52.037 -0.057 0.000 0.620 112 A CB -0.603 18.369 19.000 -0.046 0.000 0.819 112 A HN 0.345 nan 8.150 nan 0.000 0.442 113 D N 0.171 120.591 120.400 0.034 0.000 2.219 113 D HA -0.000 4.803 4.640 0.272 0.000 0.205 113 D C 1.972 178.300 176.300 0.047 0.000 0.970 113 D CA 1.291 55.317 54.000 0.043 0.000 0.851 113 D CB -0.284 40.543 40.800 0.044 0.000 0.943 113 D HN 0.436 nan 8.370 nan 0.000 0.488 114 A N -0.225 122.631 122.820 0.059 0.000 2.168 114 A HA 0.326 4.809 4.320 0.272 0.000 0.215 114 A C 1.797 179.416 177.584 0.059 0.000 1.152 114 A CA 1.261 53.342 52.037 0.072 0.000 0.716 114 A CB -0.272 18.796 19.000 0.113 0.000 0.794 114 A HN 0.269 nan 8.150 nan 0.000 0.465 115 G N -0.920 107.910 108.800 0.050 0.000 2.132 115 G HA2 -0.182 3.941 3.960 0.272 0.000 0.228 115 G HA3 -0.182 3.941 3.960 0.272 0.000 0.228 115 G C 0.083 175.010 174.900 0.045 0.000 1.000 115 G CA 0.384 45.509 45.100 0.041 0.000 0.693 115 G HN 0.421 nan 8.290 nan 0.000 0.515 116 D N -0.049 120.383 120.400 0.053 0.000 2.363 116 D HA 0.264 5.067 4.640 0.272 0.000 0.214 116 D C 0.969 177.294 176.300 0.042 0.000 1.093 116 D CA 0.269 54.277 54.000 0.014 0.000 0.837 116 D CB 0.615 41.414 40.800 -0.002 0.000 0.948 116 D HN 0.518 nan 8.370 nan 0.000 0.507 117 I N 1.338 121.951 120.570 0.071 0.000 2.436 117 I HA 0.263 4.596 4.170 0.272 0.000 0.289 117 I C -0.967 175.287 176.117 0.229 0.000 1.010 117 I CA -1.155 60.172 61.300 0.045 0.000 1.098 117 I CB 1.444 39.307 38.000 -0.228 0.000 1.266 117 I HN -0.161 nan 8.210 nan 0.000 0.434 118 Y N 4.957 125.375 120.300 0.196 0.000 2.588 118 Y HA 0.750 5.462 4.550 0.270 0.000 0.343 118 Y C -1.705 174.357 175.900 0.269 0.000 1.065 118 Y CA -1.617 56.610 58.100 0.212 0.000 1.038 118 Y CB 1.253 39.767 38.460 0.091 0.000 1.297 118 Y HN 0.394 nan 8.280 nan 0.000 0.467 119 L N 3.306 124.657 121.223 0.214 0.000 2.275 119 L HA 0.644 5.147 4.340 0.272 0.000 0.288 119 L C -1.148 175.780 176.870 0.097 0.000 1.046 119 L CA 0.424 55.191 54.840 -0.120 0.000 0.805 119 L CB 0.742 42.584 42.059 -0.361 0.000 1.193 119 L HN 0.883 nan 8.230 nan 0.000 0.426 120 D N 2.937 123.416 120.400 0.131 0.000 2.615 120 D HA 0.604 5.407 4.640 0.272 0.000 0.267 120 D C -1.378 175.064 176.300 0.237 0.000 1.236 120 D CA -0.209 53.900 54.000 0.181 0.000 0.839 120 D CB 2.148 43.042 40.800 0.157 0.000 1.380 120 D HN 0.675 nan 8.370 nan 0.000 0.433 121 A N 1.256 124.169 122.820 0.155 0.000 2.362 121 A HA 0.429 4.912 4.320 0.272 0.000 0.276 121 A C -1.118 176.610 177.584 0.240 0.000 1.153 121 A CA -0.123 52.000 52.037 0.142 0.000 0.813 121 A CB -0.180 18.852 19.000 0.053 0.000 1.081 121 A HN 0.441 nan 8.150 nan 0.000 0.507 122 Y N 2.154 122.521 120.300 0.110 0.000 2.341 122 Y HA 0.571 5.296 4.550 0.292 0.000 0.337 122 Y C -0.200 175.645 175.900 -0.092 0.000 1.014 122 Y CA -0.387 57.768 58.100 0.091 0.000 1.111 122 Y CB 1.284 39.734 38.460 -0.016 0.000 1.194 122 Y HN 0.623 nan 8.280 nan 0.000 0.462 123 K N 4.619 124.482 120.400 -0.896 0.000 2.471 123 K HA 0.760 5.244 4.320 0.272 0.000 0.252 123 K C -0.858 174.998 176.600 -1.241 0.000 0.938 123 K CA -0.756 54.957 56.287 -0.956 0.000 0.796 123 K CB 2.035 34.287 32.500 -0.413 0.000 1.161 123 K HN 0.946 nan 8.250 nan 0.000 0.425 124 G N 1.725 109.724 108.800 -1.335 0.000 2.320 124 G HA2 0.278 4.401 3.960 0.272 0.000 0.296 124 G HA3 0.278 4.401 3.960 0.272 0.000 0.296 124 G C -2.233 172.471 174.900 -0.326 0.000 1.306 124 G CA -1.040 43.698 45.100 -0.603 0.000 0.836 124 G HN 0.406 nan 8.290 nan 0.000 0.517 125 W N -0.168 121.363 121.300 0.385 0.000 2.433 125 W HA 0.658 5.525 4.660 0.345 0.000 0.315 125 W C -0.781 176.070 176.519 0.553 0.000 1.087 125 W CA -0.550 57.077 57.345 0.469 0.000 1.205 125 W CB 1.530 31.258 29.460 0.447 0.000 1.288 125 W HN 0.505 nan 8.180 nan 0.000 0.504 126 Y N 2.558 123.177 120.300 0.531 0.000 2.341 126 Y HA 0.431 5.142 4.550 0.268 0.000 0.338 126 Y C -0.068 176.028 175.900 0.328 0.000 0.965 126 Y CA -1.057 57.251 58.100 0.348 0.000 1.108 126 Y CB 1.772 40.327 38.460 0.158 0.000 1.180 126 Y HN 0.260 nan 8.280 nan 0.000 0.458 127 S N 6.468 122.082 115.700 -0.144 0.000 2.404 127 S HA 0.307 4.941 4.470 0.272 0.000 0.309 127 S C 1.005 175.410 174.600 -0.326 0.000 1.076 127 S CA -0.443 57.714 58.200 -0.072 0.000 1.095 127 S CB -0.107 63.195 63.200 0.170 0.000 0.972 127 S HN 0.815 nan 8.310 nan 0.000 0.484 128 I N 4.716 125.239 120.570 -0.079 0.000 2.315 128 I HA -0.084 4.249 4.170 0.272 0.000 0.248 128 I C 2.676 178.767 176.117 -0.043 0.000 1.117 128 I CA 0.855 62.153 61.300 -0.004 0.000 1.404 128 I CB -0.189 37.856 38.000 0.077 0.000 1.071 128 I HN 0.629 nan 8.210 nan 0.000 0.419 129 R N 0.857 121.351 120.500 -0.010 0.000 2.105 129 R HA -0.193 4.310 4.340 0.272 0.000 0.239 129 R C 1.320 177.653 176.300 0.056 0.000 1.135 129 R CA 1.890 58.000 56.100 0.016 0.000 0.967 129 R CB -0.101 30.224 30.300 0.041 0.000 0.861 129 R HN 0.365 nan 8.270 nan 0.000 0.442 130 D N 0.197 120.646 120.400 0.083 0.000 2.354 130 D HA -0.032 4.771 4.640 0.272 0.000 0.209 130 D C -0.263 176.184 176.300 0.245 0.000 1.015 130 D CA 0.244 54.366 54.000 0.202 0.000 0.867 130 D CB 0.300 41.263 40.800 0.271 0.000 0.933 130 D HN 0.159 nan 8.370 nan 0.000 0.520 131 E N 0.764 120.993 120.200 0.049 0.000 2.252 131 E HA -0.240 4.273 4.350 0.272 0.000 0.218 131 E C 0.114 176.851 176.600 0.228 0.000 1.253 131 E CA 0.576 57.053 56.400 0.129 0.000 0.705 131 E CB -1.232 28.641 29.700 0.288 0.000 1.172 131 E HN 0.416 nan 8.360 nan 0.000 0.369 132 R N -0.062 120.237 120.500 -0.335 0.000 2.626 132 R HA 0.489 4.992 4.340 0.272 0.000 0.274 132 R C -0.793 175.237 176.300 -0.449 0.000 1.031 132 R CA -0.639 55.378 56.100 -0.139 0.000 0.898 132 R CB 1.151 31.476 30.300 0.042 0.000 1.222 132 R HN -0.071 nan 8.270 nan 0.000 0.455 133 F N 3.152 123.088 119.950 -0.023 0.000 2.384 133 F HA 0.468 5.153 4.527 0.264 0.000 0.338 133 F C -0.262 175.424 175.800 -0.189 0.000 1.103 133 F CA -0.060 58.002 58.000 0.104 0.000 1.157 133 F CB 0.881 39.968 39.000 0.145 0.000 1.167 133 F HN 0.277 nan 8.300 nan 0.000 0.529 134 F N 0.119 120.378 119.950 0.516 0.000 2.556 134 F HA 0.398 5.085 4.527 0.266 0.000 0.314 134 F C 0.278 176.361 175.800 0.471 0.000 1.106 134 F CA -1.048 57.194 58.000 0.403 0.000 0.911 134 F CB 2.028 41.202 39.000 0.290 0.000 1.190 134 F HN 0.467 nan 8.300 nan 0.000 0.448 135 T N -1.892 112.989 114.554 0.546 0.000 2.788 135 T HA 0.161 4.674 4.350 0.272 0.000 0.287 135 T C 1.084 176.086 174.700 0.503 0.000 1.007 135 T CA -0.347 62.031 62.100 0.464 0.000 1.005 135 T CB 1.269 70.327 68.868 0.317 0.000 1.012 135 T HN 0.726 nan 8.240 nan 0.000 0.530 136 E N 1.025 121.523 120.200 0.497 0.000 2.097 136 E HA -0.221 4.292 4.350 0.272 0.000 0.196 136 E C 1.713 178.442 176.600 0.215 0.000 1.000 136 E CA 1.820 58.488 56.400 0.447 0.000 0.804 136 E CB -0.409 29.524 29.700 0.387 0.000 0.740 136 E HN 0.643 nan 8.360 nan 0.000 0.454 137 N N 0.353 119.166 118.700 0.188 0.000 2.512 137 N HA -0.075 4.828 4.740 0.272 0.000 0.183 137 N C 0.739 176.314 175.510 0.109 0.000 1.073 137 N CA 0.747 53.869 53.050 0.120 0.000 0.911 137 N CB 0.048 38.602 38.487 0.112 0.000 0.964 137 N HN 0.402 nan 8.380 nan 0.000 0.447 138 E N -0.044 120.258 120.200 0.170 0.000 2.489 138 E HA 0.004 4.517 4.350 0.272 0.000 0.193 138 E C 0.202 176.815 176.600 0.022 0.000 1.057 138 E CA 0.153 56.658 56.400 0.176 0.000 0.866 138 E CB 0.341 30.280 29.700 0.398 0.000 0.916 138 E HN 0.326 nan 8.360 nan 0.000 0.500 139 T N -1.915 112.605 114.554 -0.056 0.000 2.940 139 T HA 0.465 4.978 4.350 0.272 0.000 0.288 139 T C 0.007 174.584 174.700 -0.205 0.000 1.033 139 T CA -0.810 61.149 62.100 -0.235 0.000 1.033 139 T CB 2.152 70.722 68.868 -0.496 0.000 1.079 139 T HN -0.284 nan 8.240 nan 0.000 0.496 140 T N 1.639 116.052 114.554 -0.235 0.000 2.812 140 T HA 0.384 4.897 4.350 0.272 0.000 0.282 140 T C -0.546 174.038 174.700 -0.194 0.000 0.990 140 T CA -0.652 61.344 62.100 -0.174 0.000 0.960 140 T CB 1.469 70.257 68.868 -0.133 0.000 0.948 140 T HN 0.813 nan 8.240 nan 0.000 0.438 141 E N 3.563 123.668 120.200 -0.157 0.000 2.104 141 E HA 0.065 4.578 4.350 0.272 0.000 0.278 141 E C 0.035 176.576 176.600 -0.097 0.000 1.127 141 E CA -0.556 55.762 56.400 -0.137 0.000 0.897 141 E CB 0.397 30.035 29.700 -0.103 0.000 1.043 141 E HN 0.395 nan 8.360 nan 0.000 0.410 142 Q N 3.957 123.699 119.800 -0.096 0.000 2.421 142 Q HA 0.044 4.547 4.340 0.272 0.000 0.255 142 Q C -1.673 174.297 176.000 -0.050 0.000 1.013 142 Q CA -1.504 54.257 55.803 -0.070 0.000 0.895 142 Q CB 0.530 29.229 28.738 -0.067 0.000 1.271 142 Q HN 0.506 nan 8.270 nan 0.000 0.460 143 P HA -0.170 nan 4.420 nan 0.000 0.221 143 P C 0.417 177.703 177.300 -0.024 0.000 1.145 143 P CA 1.365 64.447 63.100 -0.030 0.000 0.795 143 P CB 0.175 31.859 31.700 -0.027 0.000 0.775 144 D N -2.406 117.979 120.400 -0.025 0.000 2.340 144 D HA 0.102 4.905 4.640 0.272 0.000 0.220 144 D C 1.474 177.766 176.300 -0.014 0.000 1.039 144 D CA 0.606 54.596 54.000 -0.017 0.000 0.866 144 D CB -0.665 40.126 40.800 -0.015 0.000 0.913 144 D HN 0.227 nan 8.370 nan 0.000 0.523 145 G N 0.117 108.904 108.800 -0.021 0.000 2.232 145 G HA2 -0.268 3.855 3.960 0.272 0.000 0.226 145 G HA3 -0.268 3.855 3.960 0.272 0.000 0.226 145 G C 0.576 175.464 174.900 -0.019 0.000 0.996 145 G CA 0.297 45.387 45.100 -0.016 0.000 0.626 145 G HN 0.769 nan 8.290 nan 0.000 0.509 146 T N -1.117 113.422 114.554 -0.025 0.000 2.860 146 T HA 0.600 5.114 4.350 0.272 0.000 0.299 146 T C 0.115 174.762 174.700 -0.088 0.000 1.045 146 T CA 0.204 62.286 62.100 -0.029 0.000 1.071 146 T CB 2.150 71.005 68.868 -0.021 0.000 0.985 146 T HN 0.559 nan 8.240 nan 0.000 0.537 147 R N 1.289 121.714 120.500 -0.124 0.000 2.387 147 R HA 0.649 5.152 4.340 0.272 0.000 0.314 147 R C -0.429 175.726 176.300 -0.243 0.000 0.958 147 R CA -1.075 54.851 56.100 -0.290 0.000 0.846 147 R CB 0.369 30.293 30.300 -0.626 0.000 1.147 147 R HN 0.855 nan 8.270 nan 0.000 0.447 148 I N 0.320 120.736 120.570 -0.257 0.000 2.846 148 I HA 0.794 5.127 4.170 0.272 0.000 0.307 148 I C -0.452 175.474 176.117 -0.320 0.000 1.053 148 I CA -1.471 59.693 61.300 -0.227 0.000 1.050 148 I CB 2.456 40.355 38.000 -0.167 0.000 1.239 148 I HN 0.639 nan 8.210 nan 0.000 0.439 149 A N 3.104 125.688 122.820 -0.394 0.000 2.404 149 A HA 0.379 4.862 4.320 0.272 0.000 0.273 149 A C 1.037 178.352 177.584 -0.449 0.000 1.144 149 A CA -0.171 51.469 52.037 -0.663 0.000 0.806 149 A CB -0.008 18.208 19.000 -1.307 0.000 1.080 149 A HN 0.913 nan 8.150 nan 0.000 0.509 150 T N 1.301 115.653 114.554 -0.336 0.000 2.684 150 T HA -0.183 4.330 4.350 0.272 0.000 0.267 150 T C 1.716 176.324 174.700 -0.153 0.000 1.036 150 T CA 1.852 63.840 62.100 -0.188 0.000 1.148 150 T CB -0.162 68.641 68.868 -0.109 0.000 0.863 150 T HN 0.845 nan 8.240 nan 0.000 0.436 151 E N 0.518 120.633 120.200 -0.142 0.000 2.077 151 E HA -0.157 4.356 4.350 0.272 0.000 0.193 151 E C 2.305 178.851 176.600 -0.089 0.000 0.989 151 E CA 1.678 58.040 56.400 -0.064 0.000 0.800 151 E CB 0.053 29.788 29.700 0.058 0.000 0.746 151 E HN 0.691 nan 8.360 nan 0.000 0.452 152 T N -4.499 109.978 114.554 -0.129 0.000 3.023 152 T HA 0.286 4.799 4.350 0.272 0.000 0.249 152 T C 1.476 176.110 174.700 -0.111 0.000 1.050 152 T CA 0.693 62.735 62.100 -0.097 0.000 1.088 152 T CB 0.794 69.644 68.868 -0.031 0.000 0.946 152 T HN 0.304 nan 8.240 nan 0.000 0.480 153 G N 1.593 110.303 108.800 -0.151 0.000 2.176 153 G HA2 -0.036 4.087 3.960 0.272 0.000 0.253 153 G HA3 -0.036 4.087 3.960 0.272 0.000 0.253 153 G C 0.294 175.128 174.900 -0.110 0.000 0.979 153 G CA -0.020 45.006 45.100 -0.125 0.000 0.641 153 G HN 1.196 nan 8.290 nan 0.000 0.530 154 A N 0.657 123.406 122.820 -0.118 0.000 2.371 154 A HA 0.719 5.202 4.320 0.272 0.000 0.257 154 A C -1.745 175.788 177.584 -0.085 0.000 1.089 154 A CA -1.012 50.982 52.037 -0.073 0.000 0.794 154 A CB 0.471 19.451 19.000 -0.033 0.000 1.029 154 A HN 0.149 nan 8.150 nan 0.000 0.488 155 P HA 0.265 nan 4.420 nan 0.000 0.268 155 P C -0.546 176.782 177.300 0.047 0.000 1.204 155 P CA 0.056 63.152 63.100 -0.006 0.000 0.768 155 P CB 0.727 32.443 31.700 0.027 0.000 0.842 156 V N 0.530 120.495 119.914 0.085 0.000 2.581 156 V HA 0.676 4.959 4.120 0.272 0.000 0.303 156 V C -0.211 176.180 176.094 0.495 0.000 1.041 156 V CA -0.506 61.959 62.300 0.274 0.000 0.907 156 V CB 1.699 33.700 31.823 0.298 0.000 0.994 156 V HN 0.386 nan 8.190 nan 0.000 0.442 157 T N 4.274 119.153 114.554 0.542 0.000 2.824 157 T HA 0.314 4.827 4.350 0.272 0.000 0.280 157 T C -0.386 174.611 174.700 0.496 0.000 0.995 157 T CA -0.132 62.270 62.100 0.503 0.000 1.009 157 T CB 1.311 70.371 68.868 0.319 0.000 0.955 157 T HN 0.886 nan 8.240 nan 0.000 0.452 158 W N 3.676 125.007 121.300 0.051 0.000 2.251 158 W HA 0.259 4.886 4.660 -0.055 0.000 0.327 158 W C -1.014 175.415 176.519 -0.149 0.000 1.361 158 W CA -0.017 57.053 57.345 -0.459 0.000 1.234 158 W CB 0.423 29.502 29.460 -0.635 0.000 1.212 158 W HN 0.491 nan 8.180 nan 0.000 0.557 159 T N 6.167 120.196 114.554 -0.875 0.000 2.841 159 T HA 0.245 4.758 4.350 0.272 0.000 0.285 159 T C -1.058 173.181 174.700 -0.769 0.000 0.991 159 T CA -0.605 61.180 62.100 -0.525 0.000 0.966 159 T CB 1.691 70.507 68.868 -0.086 0.000 0.962 159 T HN 0.301 nan 8.240 nan 0.000 0.438 160 E N 2.520 122.455 120.200 -0.441 0.000 2.325 160 E HA 0.378 4.891 4.350 0.272 0.000 0.248 160 E C -0.911 175.623 176.600 -0.111 0.000 0.912 160 E CA -0.496 55.725 56.400 -0.298 0.000 0.782 160 E CB 1.721 31.294 29.700 -0.212 0.000 1.264 160 E HN 0.586 nan 8.360 nan 0.000 0.417 161 E N 1.830 122.007 120.200 -0.038 0.000 2.356 161 E HA 0.172 4.685 4.350 0.272 0.000 0.275 161 E C -1.136 175.473 176.600 0.014 0.000 0.904 161 E CA -0.919 55.469 56.400 -0.019 0.000 0.757 161 E CB 2.213 31.893 29.700 -0.033 0.000 1.232 161 E HN 0.107 nan 8.360 nan 0.000 0.442 162 Q N 2.111 121.903 119.800 -0.013 0.000 2.389 162 Q HA 0.185 4.688 4.340 0.272 0.000 0.244 162 Q C -0.845 175.149 176.000 -0.011 0.000 1.056 162 Q CA 0.033 55.837 55.803 0.002 0.000 0.908 162 Q CB 0.432 29.163 28.738 -0.010 0.000 1.273 162 Q HN 0.572 nan 8.270 nan 0.000 0.471 163 T N 0.222 114.743 114.554 -0.056 0.000 2.940 163 T HA 0.522 5.035 4.350 0.272 0.000 0.288 163 T C -0.550 173.953 174.700 -0.328 0.000 1.045 163 T CA -0.652 61.350 62.100 -0.163 0.000 1.018 163 T CB 0.566 69.223 68.868 -0.351 0.000 1.151 163 T HN 0.313 nan 8.240 nan 0.000 0.529 164 Y N 0.103 120.299 120.300 -0.174 0.000 2.304 164 Y HA 0.564 5.280 4.550 0.277 0.000 0.327 164 Y C -0.162 175.470 175.900 -0.446 0.000 1.209 164 Y CA -0.625 57.361 58.100 -0.189 0.000 1.299 164 Y CB 0.691 39.158 38.460 0.012 0.000 1.249 164 Y HN 0.542 nan 8.280 nan 0.000 0.519 165 F N 2.500 122.274 119.950 -0.292 0.000 2.532 165 F HA 0.353 5.037 4.527 0.263 0.000 0.321 165 F C -0.603 175.058 175.800 -0.231 0.000 1.089 165 F CA -1.101 56.653 58.000 -0.411 0.000 0.926 165 F CB 1.172 39.655 39.000 -0.862 0.000 1.168 165 F HN 0.296 nan 8.300 nan 0.000 0.459 166 F N 3.166 123.120 119.950 0.006 0.000 2.394 166 F HA 0.450 5.139 4.527 0.270 0.000 0.340 166 F C 0.663 176.591 175.800 0.213 0.000 1.105 166 F CA -0.872 57.186 58.000 0.096 0.000 1.124 166 F CB 0.842 39.964 39.000 0.203 0.000 1.145 166 F HN 0.376 nan 8.300 nan 0.000 0.505 167 R N 6.665 126.822 120.500 -0.572 0.000 4.576 167 R HA 0.058 4.561 4.340 0.272 0.000 0.185 167 R C 1.110 177.241 176.300 -0.280 0.000 1.837 167 R CA -0.169 55.767 56.100 -0.273 0.000 1.520 167 R CB -0.379 29.819 30.300 -0.172 0.000 1.403 167 R HN 0.703 nan 8.270 nan 0.000 0.831 168 L N 1.073 122.285 121.223 -0.019 0.000 2.131 168 L HA -0.183 4.320 4.340 0.272 0.000 0.210 168 L C 2.169 179.152 176.870 0.188 0.000 1.092 168 L CA 1.927 56.916 54.840 0.249 0.000 0.759 168 L CB -0.280 41.986 42.059 0.344 0.000 0.903 168 L HN 0.383 nan 8.230 nan 0.000 0.435 169 S N -0.789 114.966 115.700 0.092 0.000 2.440 169 S HA -0.112 4.522 4.470 0.272 0.000 0.238 169 S C 1.945 176.533 174.600 -0.019 0.000 1.010 169 S CA 0.769 58.990 58.200 0.034 0.000 0.972 169 S CB -0.828 62.374 63.200 0.005 0.000 0.774 169 S HN 0.479 nan 8.310 nan 0.000 0.501 170 A N -0.419 122.362 122.820 -0.066 0.000 2.208 170 A HA 0.332 4.815 4.320 0.272 0.000 0.209 170 A C 1.250 178.608 177.584 -0.376 0.000 1.161 170 A CA 0.253 52.145 52.037 -0.242 0.000 0.782 170 A CB -0.505 18.280 19.000 -0.358 0.000 0.816 170 A HN 0.633 nan 8.150 nan 0.000 0.477 171 Y N -1.314 118.967 120.300 -0.031 0.000 2.481 171 Y HA 0.069 4.781 4.550 0.271 0.000 0.247 171 Y C 2.286 178.173 175.900 -0.021 0.000 1.151 171 Y CA 0.496 58.590 58.100 -0.010 0.000 1.238 171 Y CB -0.139 38.351 38.460 0.050 0.000 1.179 171 Y HN 0.212 nan 8.280 nan 0.000 0.524 172 T N 0.078 114.681 114.554 0.082 0.000 2.597 172 T HA -0.221 4.292 4.350 0.272 0.000 0.267 172 T C 1.268 175.965 174.700 -0.006 0.000 1.053 172 T CA 2.163 64.287 62.100 0.039 0.000 1.165 172 T CB -0.222 68.650 68.868 0.005 0.000 0.863 172 T HN 0.291 nan 8.240 nan 0.000 0.427 173 D N 0.089 120.471 120.400 -0.030 0.000 2.183 173 D HA -0.003 4.800 4.640 0.272 0.000 0.203 173 D C 2.257 178.516 176.300 -0.068 0.000 0.969 173 D CA 0.636 54.608 54.000 -0.048 0.000 0.842 173 D CB -0.264 40.506 40.800 -0.050 0.000 0.957 173 D HN 0.274 nan 8.370 nan 0.000 0.484 174 R N 0.201 120.669 120.500 -0.052 0.000 2.092 174 R HA -0.002 4.501 4.340 0.272 0.000 0.231 174 R C 2.318 178.534 176.300 -0.141 0.000 1.119 174 R CA 0.549 56.617 56.100 -0.053 0.000 0.970 174 R CB -0.103 30.216 30.300 0.032 0.000 0.864 174 R HN 0.157 nan 8.270 nan 0.000 0.440 175 L N 0.305 121.428 121.223 -0.167 0.000 2.056 175 L HA -0.160 4.343 4.340 0.272 0.000 0.207 175 L C 2.272 178.641 176.870 -0.835 0.000 1.078 175 L CA 1.000 55.577 54.840 -0.438 0.000 0.749 175 L CB -0.290 41.637 42.059 -0.221 0.000 0.901 175 L HN 0.242 nan 8.230 nan 0.000 0.433 176 L N -0.470 120.518 121.223 -0.392 0.000 2.083 176 L HA -0.187 4.316 4.340 0.272 0.000 0.209 176 L C 2.854 179.618 176.870 -0.177 0.000 1.083 176 L CA 1.104 55.819 54.840 -0.207 0.000 0.752 176 L CB -0.682 41.364 42.059 -0.023 0.000 0.899 176 L HN 0.242 nan 8.230 nan 0.000 0.433 177 A N -0.025 122.693 122.820 -0.169 0.000 1.933 177 A HA -0.221 4.262 4.320 0.272 0.000 0.218 177 A C 2.207 179.715 177.584 -0.126 0.000 1.175 177 A CA 1.603 53.574 52.037 -0.110 0.000 0.628 177 A CB -0.627 18.323 19.000 -0.084 0.000 0.814 177 A HN 0.341 nan 8.150 nan 0.000 0.444 178 L N -0.909 120.165 121.223 -0.248 0.000 2.017 178 L HA -0.169 4.334 4.340 0.272 0.000 0.208 178 L C 2.329 179.153 176.870 -0.078 0.000 1.073 178 L CA 1.993 56.694 54.840 -0.232 0.000 0.745 178 L CB -0.825 40.944 42.059 -0.483 0.000 0.894 178 L HN 0.545 nan 8.230 nan 0.000 0.432 179 Y N -0.877 119.420 120.300 -0.005 0.000 2.242 179 Y HA -0.219 4.494 4.550 0.271 0.000 0.291 179 Y C 2.615 178.546 175.900 0.052 0.000 1.137 179 Y CA 0.715 58.852 58.100 0.062 0.000 1.181 179 Y CB -0.237 38.268 38.460 0.075 0.000 0.989 179 Y HN 0.303 nan 8.280 nan 0.000 0.527 180 E N 1.056 121.340 120.200 0.140 0.000 2.046 180 E HA -0.161 4.352 4.350 0.272 0.000 0.190 180 E C 1.649 178.253 176.600 0.006 0.000 0.982 180 E CA 1.501 57.941 56.400 0.068 0.000 0.800 180 E CB -0.043 29.676 29.700 0.031 0.000 0.756 180 E HN 0.459 nan 8.360 nan 0.000 0.449 181 E N -1.055 119.115 120.200 -0.050 0.000 2.158 181 E HA -0.049 4.465 4.350 0.272 0.000 0.191 181 E C 0.096 176.461 176.600 -0.391 0.000 0.982 181 E CA 0.636 56.908 56.400 -0.214 0.000 0.823 181 E CB 0.132 29.686 29.700 -0.243 0.000 0.766 181 E HN 0.312 nan 8.360 nan 0.000 0.468 182 H N -0.482 118.619 119.070 0.051 0.000 2.541 182 H HA 0.160 4.879 4.556 0.272 0.000 0.246 182 H C -2.080 173.350 175.328 0.170 0.000 1.341 182 H CA -1.800 54.304 56.048 0.094 0.000 1.469 182 H CB 1.142 30.951 29.762 0.077 0.000 1.472 182 H HN 0.082 nan 8.280 nan 0.000 0.503 183 P HA -0.139 nan 4.420 nan 0.000 0.223 183 P C 1.626 179.050 177.300 0.207 0.000 1.151 183 P CA 0.810 64.025 63.100 0.192 0.000 0.787 183 P CB 0.433 32.203 31.700 0.117 0.000 0.788 184 E N -0.605 119.727 120.200 0.220 0.000 2.418 184 E HA -0.168 4.345 4.350 0.272 0.000 0.197 184 E C 1.612 178.342 176.600 0.216 0.000 1.026 184 E CA 0.510 57.025 56.400 0.191 0.000 0.862 184 E CB -1.241 28.558 29.700 0.165 0.000 0.799 184 E HN 0.226 nan 8.360 nan 0.000 0.518 185 F N 1.866 121.897 119.950 0.134 0.000 2.202 185 F HA 0.069 4.758 4.527 0.271 0.000 0.301 185 F C 0.859 176.723 175.800 0.107 0.000 1.082 185 F CA 0.965 59.039 58.000 0.124 0.000 1.313 185 F CB 0.269 39.380 39.000 0.186 0.000 1.024 185 F HN -0.144 nan 8.300 nan 0.000 0.495 186 I N 0.065 120.692 120.570 0.095 0.000 2.466 186 I HA 0.527 4.860 4.170 0.272 0.000 0.289 186 I C 0.145 176.243 176.117 -0.031 0.000 1.026 186 I CA -0.589 60.678 61.300 -0.055 0.000 1.078 186 I CB 1.566 39.529 38.000 -0.062 0.000 1.249 186 I HN -0.037 nan 8.210 nan 0.000 0.429 187 G N 5.785 114.530 108.800 -0.092 0.000 2.612 187 G HA2 0.743 4.866 3.960 0.272 0.000 0.298 187 G HA3 0.743 4.866 3.960 0.272 0.000 0.298 187 G C -3.139 171.349 174.900 -0.686 0.000 1.336 187 G CA -1.414 43.618 45.100 -0.112 0.000 0.953 187 G HN 0.243 nan 8.290 nan 0.000 0.482 188 P HA 0.202 nan 4.420 nan 0.000 0.277 188 P C 0.000 177.236 177.300 -0.107 0.000 1.276 188 P CA -0.326 62.672 63.100 -0.171 0.000 0.788 188 P CB 1.462 33.093 31.700 -0.115 0.000 1.114 189 D N 0.019 120.406 120.400 -0.022 0.000 2.133 189 D HA -0.177 4.626 4.640 0.272 0.000 0.195 189 D C 1.990 178.259 176.300 -0.051 0.000 0.997 189 D CA 2.118 56.107 54.000 -0.018 0.000 0.840 189 D CB -0.873 39.933 40.800 0.010 0.000 0.947 189 D HN 0.385 nan 8.370 nan 0.000 0.452 190 A N 1.139 123.920 122.820 -0.065 0.000 1.940 190 A HA -0.195 4.288 4.320 0.272 0.000 0.219 190 A C 2.139 179.660 177.584 -0.105 0.000 1.176 190 A CA 1.202 53.194 52.037 -0.075 0.000 0.631 190 A CB -0.243 18.713 19.000 -0.074 0.000 0.814 190 A HN 0.060 nan 8.150 nan 0.000 0.446 191 R N -0.591 119.821 120.500 -0.147 0.000 2.092 191 R HA -0.081 4.422 4.340 0.272 0.000 0.231 191 R C 2.302 178.503 176.300 -0.163 0.000 1.119 191 R CA 1.435 57.429 56.100 -0.178 0.000 0.970 191 R CB -0.699 29.453 30.300 -0.247 0.000 0.864 191 R HN 0.678 nan 8.270 nan 0.000 0.440 192 R N 1.022 121.438 120.500 -0.141 0.000 2.081 192 R HA -0.082 4.421 4.340 0.272 0.000 0.235 192 R C 1.680 177.902 176.300 -0.130 0.000 1.131 192 R CA 1.442 57.455 56.100 -0.144 0.000 0.960 192 R CB -0.082 30.173 30.300 -0.074 0.000 0.856 192 R HN 0.174 nan 8.270 nan 0.000 0.436 193 N N 0.963 119.616 118.700 -0.079 0.000 2.149 193 N HA -0.187 4.716 4.740 0.272 0.000 0.188 193 N C 1.444 176.924 175.510 -0.049 0.000 1.019 193 N CA 1.592 54.613 53.050 -0.049 0.000 0.857 193 N CB -0.181 38.286 38.487 -0.033 0.000 0.997 193 N HN 0.456 nan 8.380 nan 0.000 0.426 194 E N 0.167 120.324 120.200 -0.072 0.000 2.106 194 E HA -0.033 4.480 4.350 0.272 0.000 0.192 194 E C 1.774 178.350 176.600 -0.040 0.000 0.984 194 E CA 0.459 56.824 56.400 -0.059 0.000 0.806 194 E CB 0.093 29.735 29.700 -0.095 0.000 0.750 194 E HN 0.230 nan 8.360 nan 0.000 0.458 195 I N 0.706 121.210 120.570 -0.109 0.000 2.252 195 I HA -0.183 4.150 4.170 0.272 0.000 0.245 195 I C 2.369 178.453 176.117 -0.055 0.000 1.102 195 I CA 0.908 62.139 61.300 -0.114 0.000 1.385 195 I CB -0.966 36.852 38.000 -0.304 0.000 1.064 195 I HN 0.015 nan 8.210 nan 0.000 0.414 196 V N 0.380 120.225 119.914 -0.116 0.000 2.287 196 V HA -0.289 3.994 4.120 0.272 0.000 0.248 196 V C 2.767 178.907 176.094 0.077 0.000 1.053 196 V CA 2.197 64.513 62.300 0.028 0.000 1.027 196 V CB -0.775 31.070 31.823 0.037 0.000 0.646 196 V HN 0.427 nan 8.190 nan 0.000 0.447 197 S N -0.828 114.906 115.700 0.057 0.000 2.382 197 S HA -0.203 4.430 4.470 0.272 0.000 0.228 197 S C 1.880 176.540 174.600 0.100 0.000 1.027 197 S CA 1.842 60.081 58.200 0.065 0.000 0.991 197 S CB -0.414 62.816 63.200 0.050 0.000 0.823 197 S HN 0.592 nan 8.310 nan 0.000 0.469 198 F N 1.955 121.896 119.950 -0.016 0.000 2.113 198 F HA 0.018 4.707 4.527 0.270 0.000 0.297 198 F C 2.004 177.821 175.800 0.027 0.000 1.103 198 F CA 1.383 59.378 58.000 -0.009 0.000 1.248 198 F CB -0.576 38.396 39.000 -0.046 0.000 0.999 198 F HN 0.058 nan 8.300 nan 0.000 0.475 199 V N -0.433 119.458 119.914 -0.039 0.000 2.515 199 V HA -0.225 4.058 4.120 0.272 0.000 0.250 199 V C 2.378 178.426 176.094 -0.077 0.000 1.058 199 V CA 1.901 64.152 62.300 -0.082 0.000 1.064 199 V CB -0.981 30.970 31.823 0.214 0.000 0.675 199 V HN 0.343 nan 8.190 nan 0.000 0.461 200 S N 0.842 116.533 115.700 -0.015 0.000 2.469 200 S HA -0.084 4.549 4.470 0.272 0.000 0.238 200 S C 1.873 176.443 174.600 -0.049 0.000 0.998 200 S CA 1.103 59.296 58.200 -0.012 0.000 0.957 200 S CB -0.323 62.888 63.200 0.018 0.000 0.764 200 S HN 0.711 nan 8.310 nan 0.000 0.514 201 G N 0.624 109.364 108.800 -0.101 0.000 2.920 201 G HA2 0.448 4.571 3.960 0.272 0.000 0.208 201 G HA3 0.448 4.571 3.960 0.272 0.000 0.208 201 G C 0.582 175.411 174.900 -0.119 0.000 1.159 201 G CA 0.139 45.179 45.100 -0.101 0.000 0.784 201 G HN 0.795 nan 8.290 nan 0.000 0.535 202 G N -0.810 107.909 108.800 -0.134 0.000 2.785 202 G HA2 -0.087 4.037 3.960 0.272 0.000 0.686 202 G HA3 -0.087 4.037 3.960 0.272 0.000 0.686 202 G C -0.698 174.114 174.900 -0.147 0.000 1.155 202 G CA -0.711 44.325 45.100 -0.105 0.000 0.760 202 G HN 0.513 nan 8.290 nan 0.000 0.624 203 L N 1.414 122.589 121.223 -0.080 0.000 2.346 203 L HA 0.612 5.115 4.340 0.272 0.000 0.276 203 L C 0.753 177.638 176.870 0.025 0.000 1.006 203 L CA -0.990 53.828 54.840 -0.036 0.000 0.817 203 L CB 1.988 44.066 42.059 0.031 0.000 1.272 203 L HN 0.584 nan 8.230 nan 0.000 0.421 204 K N 0.889 121.326 120.400 0.063 0.000 2.106 204 K HA 0.317 4.800 4.320 0.272 0.000 0.246 204 K C -0.994 175.679 176.600 0.122 0.000 0.987 204 K CA -1.010 55.325 56.287 0.079 0.000 0.904 204 K CB 1.015 33.570 32.500 0.092 0.000 1.071 204 K HN 0.421 nan 8.250 nan 0.000 0.453 205 D N 1.315 121.786 120.400 0.119 0.000 2.399 205 D HA 0.068 4.871 4.640 0.272 0.000 0.241 205 D C -0.659 175.800 176.300 0.266 0.000 1.133 205 D CA -0.048 54.065 54.000 0.190 0.000 0.890 205 D CB 0.575 41.475 40.800 0.166 0.000 1.201 205 D HN 0.096 nan 8.370 nan 0.000 0.432 206 L N 1.198 122.576 121.223 0.259 0.000 2.296 206 L HA 0.254 4.757 4.340 0.272 0.000 0.286 206 L C -0.096 176.652 176.870 -0.203 0.000 1.023 206 L CA -0.399 54.450 54.840 0.015 0.000 0.812 206 L CB 1.711 43.739 42.059 -0.051 0.000 1.223 206 L HN 0.208 nan 8.230 nan 0.000 0.421 207 S N 5.078 120.282 115.700 -0.827 0.000 2.498 207 S HA 0.262 4.896 4.470 0.272 0.000 0.281 207 S C 0.856 175.085 174.600 -0.619 0.000 1.265 207 S CA -0.223 57.209 58.200 -1.280 0.000 1.071 207 S CB -0.088 61.966 63.200 -1.910 0.000 0.894 207 S HN 0.604 nan 8.310 nan 0.000 0.491 208 I N 2.513 122.908 120.570 -0.291 0.000 4.147 208 I HA 0.396 4.729 4.170 0.272 0.000 0.329 208 I C 0.156 176.473 176.117 0.333 0.000 1.424 208 I CA -0.609 60.773 61.300 0.136 0.000 1.127 208 I CB 0.131 38.199 38.000 0.113 0.000 1.128 208 I HN 0.506 nan 8.210 nan 0.000 0.417 209 S N 0.583 116.379 115.700 0.160 0.000 2.618 209 S HA 0.757 5.390 4.470 0.272 0.000 0.277 209 S C -0.714 173.907 174.600 0.035 0.000 1.138 209 S CA -0.843 57.472 58.200 0.191 0.000 0.844 209 S CB 2.760 66.201 63.200 0.402 0.000 1.127 209 S HN 0.191 nan 8.310 nan 0.000 0.474 210 R N 0.318 120.789 120.500 -0.049 0.000 2.771 210 R HA 0.606 5.109 4.340 0.272 0.000 0.274 210 R C 0.140 176.255 176.300 -0.308 0.000 0.987 210 R CA -0.262 55.740 56.100 -0.163 0.000 0.908 210 R CB 1.341 31.559 30.300 -0.137 0.000 1.213 210 R HN 1.011 nan 8.270 nan 0.000 0.468 211 T N -4.595 109.791 114.554 -0.280 0.000 2.975 211 T HA -0.017 4.497 4.350 0.272 0.000 0.257 211 T C 1.123 175.713 174.700 -0.183 0.000 1.003 211 T CA 0.486 62.389 62.100 -0.328 0.000 0.932 211 T CB 0.160 68.808 68.868 -0.368 0.000 1.087 211 T HN 0.586 nan 8.240 nan 0.000 0.512 212 T N 0.384 114.901 114.554 -0.061 0.000 3.107 212 T HA 0.433 4.946 4.350 0.272 0.000 0.249 212 T C 0.153 174.982 174.700 0.215 0.000 1.096 212 T CA -0.582 61.563 62.100 0.076 0.000 1.012 212 T CB -0.811 68.126 68.868 0.115 0.000 0.977 212 T HN 0.643 nan 8.240 nan 0.000 0.527 213 F N -0.118 119.819 119.950 -0.021 0.000 2.686 213 F HA 0.669 5.356 4.527 0.267 0.000 0.311 213 F C -0.696 175.124 175.800 0.033 0.000 1.128 213 F CA -1.262 56.752 58.000 0.024 0.000 0.946 213 F CB 0.952 39.985 39.000 0.055 0.000 1.336 213 F HN -0.056 nan 8.300 nan 0.000 0.457 214 D N -1.019 119.455 120.400 0.123 0.000 2.433 214 D HA 0.000 4.804 4.640 0.272 0.000 0.211 214 D C -0.154 176.264 176.300 0.198 0.000 1.114 214 D CA 0.061 54.079 54.000 0.030 0.000 0.837 214 D CB -0.063 40.778 40.800 0.068 0.000 0.984 214 D HN 0.653 nan 8.370 nan 0.000 0.505 215 W N 1.965 123.390 121.300 0.208 0.000 2.110 215 W HA 0.459 5.281 4.660 0.269 0.000 0.450 215 W C -0.374 176.251 176.519 0.177 0.000 0.893 215 W CA 0.105 57.598 57.345 0.248 0.000 1.688 215 W CB -0.247 29.398 29.460 0.308 0.000 1.779 215 W HN 0.107 nan 8.180 nan 0.000 0.300 216 G N 1.529 110.061 108.800 -0.448 0.000 2.320 216 G HA2 0.223 4.346 3.960 0.272 0.000 0.296 216 G HA3 0.223 4.346 3.960 0.272 0.000 0.296 216 G C -1.750 172.640 174.900 -0.851 0.000 1.306 216 G CA -1.031 43.548 45.100 -0.868 0.000 0.836 216 G HN 0.020 nan 8.290 nan 0.000 0.517 217 V N 2.211 121.601 119.914 -0.873 0.000 2.470 217 V HA 0.318 4.601 4.120 0.272 0.000 0.276 217 V C -1.815 173.990 176.094 -0.482 0.000 1.040 217 V CA -0.841 61.007 62.300 -0.754 0.000 1.008 217 V CB 1.095 32.423 31.823 -0.824 0.000 0.990 217 V HN 0.499 nan 8.190 nan 0.000 0.477 218 P HA 0.085 nan 4.420 nan 0.000 0.268 218 P C -0.297 176.772 177.300 -0.386 0.000 1.204 218 P CA -0.066 62.873 63.100 -0.268 0.000 0.768 218 P CB 0.458 32.075 31.700 -0.139 0.000 0.842 219 V N 6.604 126.251 119.914 -0.445 0.000 2.521 219 V HA 0.092 4.375 4.120 0.272 0.000 0.286 219 V C -1.709 174.118 176.094 -0.444 0.000 1.034 219 V CA -1.327 60.545 62.300 -0.714 0.000 1.045 219 V CB 0.038 31.416 31.823 -0.742 0.000 0.974 219 V HN 0.578 nan 8.190 nan 0.000 0.480 220 P HA 0.034 nan 4.420 nan 0.000 0.261 220 P C 0.070 177.220 177.300 -0.250 0.000 1.183 220 P CA 0.514 63.456 63.100 -0.265 0.000 0.761 220 P CB 0.304 31.890 31.700 -0.189 0.000 0.785 221 D N 0.051 120.297 120.400 -0.257 0.000 2.978 221 D HA -0.172 4.631 4.640 0.272 0.000 0.205 221 D C -0.124 175.795 176.300 -0.635 0.000 1.093 221 D CA 1.400 55.163 54.000 -0.396 0.000 1.006 221 D CB -1.502 39.043 40.800 -0.426 0.000 1.116 221 D HN 0.669 nan 8.370 nan 0.000 0.419 222 H N -1.408 117.619 119.070 -0.071 0.000 2.488 222 H HA 0.185 4.906 4.556 0.274 0.000 0.237 222 H C -1.776 173.559 175.328 0.010 0.000 1.395 222 H CA -1.059 54.995 56.048 0.009 0.000 1.491 222 H CB 1.286 31.067 29.762 0.031 0.000 1.567 222 H HN 0.041 nan 8.280 nan 0.000 0.508 223 P HA -0.122 nan 4.420 nan 0.000 0.226 223 P C 0.958 178.266 177.300 0.014 0.000 1.153 223 P CA 0.898 64.001 63.100 0.004 0.000 0.777 223 P CB 0.402 32.095 31.700 -0.011 0.000 0.794 224 D N -1.901 118.543 120.400 0.073 0.000 2.348 224 D HA -0.124 4.679 4.640 0.272 0.000 0.216 224 D C 0.524 176.743 176.300 -0.135 0.000 0.970 224 D CA 0.697 54.690 54.000 -0.012 0.000 0.889 224 D CB -0.867 39.938 40.800 0.008 0.000 0.912 224 D HN 0.300 nan 8.370 nan 0.000 0.524 225 H N 0.291 119.328 119.070 -0.055 0.000 2.457 225 H HA 0.416 5.135 4.556 0.272 0.000 0.335 225 H C -0.069 175.122 175.328 -0.227 0.000 1.115 225 H CA -0.913 55.071 56.048 -0.107 0.000 1.219 225 H CB 2.573 32.344 29.762 0.015 0.000 1.471 225 H HN -0.091 nan 8.280 nan 0.000 0.491 226 V N 0.978 120.757 119.914 -0.224 0.000 2.667 226 V HA 0.430 4.713 4.120 0.272 0.000 0.308 226 V C 0.472 176.399 176.094 -0.277 0.000 1.048 226 V CA -1.167 60.932 62.300 -0.335 0.000 0.928 226 V CB 1.794 33.322 31.823 -0.490 0.000 1.004 226 V HN 0.656 nan 8.190 nan 0.000 0.444 227 M N 3.515 122.922 119.600 -0.322 0.000 2.239 227 M HA 0.247 4.890 4.480 0.272 0.000 0.348 227 M C -0.329 175.986 176.300 0.026 0.000 1.239 227 M CA -0.188 55.008 55.300 -0.173 0.000 1.114 227 M CB 0.273 32.724 32.600 -0.248 0.000 1.641 227 M HN 0.866 nan 8.290 nan 0.000 0.453 228 Y N 2.972 123.311 120.300 0.065 0.000 2.805 228 Y HA -0.065 4.651 4.550 0.278 0.000 0.331 228 Y C 0.961 176.942 175.900 0.134 0.000 1.241 228 Y CA 0.395 58.591 58.100 0.160 0.000 1.546 228 Y CB 0.300 38.922 38.460 0.271 0.000 1.248 228 Y HN 0.545 nan 8.280 nan 0.000 0.559 229 V N 7.931 127.846 119.914 0.002 0.000 2.439 229 V HA -0.337 3.946 4.120 0.272 0.000 0.253 229 V C 1.568 177.397 176.094 -0.442 0.000 1.074 229 V CA 2.471 64.652 62.300 -0.199 0.000 1.076 229 V CB -0.596 31.162 31.823 -0.109 0.000 0.664 229 V HN 0.943 nan 8.190 nan 0.000 0.461 230 W N -0.759 120.100 121.300 -0.736 0.000 2.418 230 W HA -0.045 4.776 4.660 0.269 0.000 0.292 230 W C 2.404 178.747 176.519 -0.294 0.000 1.213 230 W CA 1.673 58.673 57.345 -0.575 0.000 1.283 230 W CB -0.468 28.595 29.460 -0.662 0.000 1.119 230 W HN 0.072 nan 8.180 nan 0.000 0.542 231 V N 0.492 120.398 119.914 -0.013 0.000 2.295 231 V HA -0.336 3.947 4.120 0.272 0.000 0.246 231 V C 1.987 178.011 176.094 -0.118 0.000 1.049 231 V CA 2.334 64.585 62.300 -0.083 0.000 1.024 231 V CB -1.064 30.694 31.823 -0.107 0.000 0.648 231 V HN 0.163 nan 8.190 nan 0.000 0.447 232 D N 0.797 121.119 120.400 -0.130 0.000 2.104 232 D HA -0.176 4.628 4.640 0.272 0.000 0.194 232 D C 2.090 178.339 176.300 -0.085 0.000 0.994 232 D CA 1.979 55.901 54.000 -0.129 0.000 0.830 232 D CB -0.236 40.468 40.800 -0.160 0.000 0.959 232 D HN 0.345 nan 8.370 nan 0.000 0.452 233 A N -0.020 122.641 122.820 -0.266 0.000 1.877 233 A HA -0.085 4.398 4.320 0.272 0.000 0.216 233 A C 2.225 179.495 177.584 -0.525 0.000 1.186 233 A CA 1.285 53.047 52.037 -0.457 0.000 0.620 233 A CB -0.854 17.698 19.000 -0.747 0.000 0.822 233 A HN 0.348 nan 8.150 nan 0.000 0.443 234 L N 0.123 121.077 121.223 -0.449 0.000 2.131 234 L HA -0.106 4.397 4.340 0.272 0.000 0.210 234 L C 2.483 178.867 176.870 -0.809 0.000 1.092 234 L CA 2.260 56.653 54.840 -0.745 0.000 0.759 234 L CB -1.422 40.348 42.059 -0.483 0.000 0.903 234 L HN 0.385 nan 8.230 nan 0.000 0.435 235 T N -0.673 113.690 114.554 -0.317 0.000 3.007 235 T HA -0.138 4.375 4.350 0.272 0.000 0.270 235 T C 1.507 176.208 174.700 0.002 0.000 1.107 235 T CA 0.999 63.047 62.100 -0.086 0.000 1.118 235 T CB -0.564 68.254 68.868 -0.084 0.000 0.889 235 T HN 0.601 nan 8.240 nan 0.000 0.506 236 N N 0.630 119.271 118.700 -0.099 0.000 2.205 236 N HA -0.215 4.688 4.740 0.272 0.000 0.186 236 N C 1.357 176.855 175.510 -0.019 0.000 1.015 236 N CA 1.357 54.325 53.050 -0.137 0.000 0.862 236 N CB -0.658 37.529 38.487 -0.499 0.000 0.986 236 N HN 0.326 nan 8.380 nan 0.000 0.429 237 Y N 0.277 120.626 120.300 0.082 0.000 2.333 237 Y HA 0.032 4.745 4.550 0.272 0.000 0.290 237 Y C 1.949 178.097 175.900 0.414 0.000 1.144 237 Y CA 0.522 58.819 58.100 0.329 0.000 1.228 237 Y CB -0.358 38.369 38.460 0.444 0.000 0.985 237 Y HN 0.139 nan 8.280 nan 0.000 0.542 238 L N -1.459 119.932 121.223 0.280 0.000 2.127 238 L HA -0.102 4.401 4.340 0.272 0.000 0.203 238 L C 2.262 179.302 176.870 0.283 0.000 1.080 238 L CA 1.246 56.129 54.840 0.071 0.000 0.768 238 L CB -0.807 41.058 42.059 -0.323 0.000 0.924 238 L HN 0.071 nan 8.230 nan 0.000 0.444 239 T N -0.095 114.621 114.554 0.270 0.000 2.720 239 T HA -0.175 4.338 4.350 0.272 0.000 0.268 239 T C 1.796 176.641 174.700 0.242 0.000 1.037 239 T CA 1.477 63.743 62.100 0.278 0.000 1.144 239 T CB -0.687 68.369 68.868 0.314 0.000 0.864 239 T HN 0.540 nan 8.240 nan 0.000 0.444 240 G N 1.066 110.014 108.800 0.246 0.000 2.535 240 G HA2 -0.024 4.099 3.960 0.272 0.000 0.218 240 G HA3 -0.024 4.099 3.960 0.272 0.000 0.218 240 G C 1.304 176.293 174.900 0.149 0.000 1.122 240 G CA 1.053 46.281 45.100 0.213 0.000 0.769 240 G HN 0.614 nan 8.290 nan 0.000 0.549 241 V N -4.271 115.758 119.914 0.191 0.000 3.253 241 V HA 0.680 4.963 4.120 0.272 0.000 0.320 241 V C 1.279 177.579 176.094 0.344 0.000 1.442 241 V CA 0.360 62.760 62.300 0.167 0.000 1.097 241 V CB -0.183 31.653 31.823 0.021 0.000 1.008 241 V HN 0.847 nan 8.190 nan 0.000 0.463 242 G N 0.236 109.218 108.800 0.304 0.000 2.184 242 G HA2 -0.262 3.861 3.960 0.272 0.000 0.206 242 G HA3 -0.262 3.861 3.960 0.272 0.000 0.206 242 G C -0.149 174.843 174.900 0.154 0.000 0.995 242 G CA -0.038 45.199 45.100 0.229 0.000 0.651 242 G HN 0.604 nan 8.290 nan 0.000 0.511 243 F N 3.210 123.190 119.950 0.050 0.000 2.607 243 F HA 0.435 5.125 4.527 0.272 0.000 0.374 243 F C -0.591 175.151 175.800 -0.097 0.000 1.104 243 F CA -0.554 57.345 58.000 -0.168 0.000 1.296 243 F CB 1.081 40.019 39.000 -0.104 0.000 1.085 243 F HN -0.029 nan 8.300 nan 0.000 0.584 244 P HA -0.002 nan 4.420 nan 0.000 0.257 244 P C -0.655 176.172 177.300 -0.787 0.000 1.325 244 P CA 0.221 62.461 63.100 -1.432 0.000 0.850 244 P CB -0.117 30.951 31.700 -1.055 0.000 1.324 245 D N 0.969 121.097 120.400 -0.453 0.000 2.517 245 D HA 0.029 4.832 4.640 0.272 0.000 0.220 245 D C 1.334 177.442 176.300 -0.319 0.000 1.158 245 D CA 0.159 53.988 54.000 -0.286 0.000 0.992 245 D CB 0.127 40.850 40.800 -0.129 0.000 1.058 245 D HN 0.024 nan 8.370 nan 0.000 0.516 246 T N -0.143 114.152 114.554 -0.431 0.000 3.035 246 T HA -0.090 4.423 4.350 0.272 0.000 0.268 246 T C 1.382 176.075 174.700 -0.013 0.000 1.109 246 T CA 0.567 62.395 62.100 -0.454 0.000 1.119 246 T CB 0.111 68.773 68.868 -0.344 0.000 0.900 246 T HN 0.078 nan 8.240 nan 0.000 0.503 247 E N 2.057 122.245 120.200 -0.020 0.000 2.478 247 E HA 0.144 4.657 4.350 0.272 0.000 0.194 247 E C 0.994 177.638 176.600 0.073 0.000 1.045 247 E CA -0.043 56.384 56.400 0.045 0.000 0.868 247 E CB 0.017 29.724 29.700 0.012 0.000 0.885 247 E HN 0.763 nan 8.360 nan 0.000 0.505 248 S N 0.390 116.138 115.700 0.081 0.000 2.579 248 S HA -0.005 4.629 4.470 0.272 0.000 0.275 248 S C 1.224 175.915 174.600 0.152 0.000 1.345 248 S CA -0.078 58.185 58.200 0.106 0.000 1.031 248 S CB 1.248 64.512 63.200 0.107 0.000 0.892 248 S HN 0.211 nan 8.310 nan 0.000 0.529 249 E N 1.945 122.214 120.200 0.115 0.000 2.204 249 E HA -0.062 4.451 4.350 0.272 0.000 0.194 249 E C 1.675 178.337 176.600 0.104 0.000 0.989 249 E CA 1.427 57.883 56.400 0.093 0.000 0.824 249 E CB -0.604 29.131 29.700 0.059 0.000 0.756 249 E HN 0.501 nan 8.360 nan 0.000 0.477 250 S N -0.278 115.530 115.700 0.179 0.000 2.368 250 S HA -0.048 4.585 4.470 0.272 0.000 0.224 250 S C 1.380 176.167 174.600 0.312 0.000 1.029 250 S CA 1.057 59.425 58.200 0.280 0.000 0.988 250 S CB -0.435 62.939 63.200 0.289 0.000 0.838 250 S HN 0.407 nan 8.310 nan 0.000 0.462 251 F N 2.176 122.227 119.950 0.169 0.000 2.206 251 F HA 0.059 4.749 4.527 0.271 0.000 0.298 251 F C 2.302 178.222 175.800 0.201 0.000 1.090 251 F CA 0.980 59.104 58.000 0.207 0.000 1.323 251 F CB -0.043 39.066 39.000 0.182 0.000 1.028 251 F HN -0.006 nan 8.300 nan 0.000 0.492 252 R N 0.108 120.772 120.500 0.274 0.000 2.081 252 R HA -0.166 4.337 4.340 0.272 0.000 0.235 252 R C 2.310 178.624 176.300 0.024 0.000 1.131 252 R CA 1.947 58.144 56.100 0.161 0.000 0.960 252 R CB -0.274 30.103 30.300 0.127 0.000 0.856 252 R HN 0.396 nan 8.270 nan 0.000 0.436 253 R N -1.451 118.997 120.500 -0.086 0.000 2.156 253 R HA 0.015 4.518 4.340 0.272 0.000 0.207 253 R C 1.348 177.493 176.300 -0.259 0.000 1.040 253 R CA 0.898 56.856 56.100 -0.236 0.000 1.013 253 R CB -0.292 29.758 30.300 -0.417 0.000 0.931 253 R HN 0.221 nan 8.270 nan 0.000 0.465 254 Y N -0.389 119.899 120.300 -0.021 0.000 2.343 254 Y HA 0.112 4.825 4.550 0.272 0.000 0.294 254 Y C 1.060 176.938 175.900 -0.037 0.000 1.122 254 Y CA -0.550 57.510 58.100 -0.066 0.000 1.173 254 Y CB 0.123 38.435 38.460 -0.246 0.000 1.077 254 Y HN 0.056 nan 8.280 nan 0.000 0.542 255 W N 5.412 126.601 121.300 -0.186 0.000 2.266 255 W HA 0.180 5.003 4.660 0.272 0.000 0.317 255 W C -2.567 173.846 176.519 -0.177 0.000 1.310 255 W CA -1.960 55.226 57.345 -0.265 0.000 1.207 255 W CB 0.898 29.826 29.460 -0.888 0.000 1.199 255 W HN -0.076 nan 8.180 nan 0.000 0.544 256 P HA 0.222 nan 4.420 nan 0.000 0.281 256 P C -0.793 176.043 177.300 -0.773 0.000 1.249 256 P CA -0.289 61.895 63.100 -1.526 0.000 0.810 256 P CB 0.967 32.001 31.700 -1.109 0.000 1.008 257 A N 2.407 124.704 122.820 -0.872 0.000 2.540 257 A HA 0.005 4.488 4.320 0.272 0.000 0.239 257 A C 0.782 178.020 177.584 -0.577 0.000 1.061 257 A CA 0.277 51.997 52.037 -0.529 0.000 0.758 257 A CB -0.600 17.908 19.000 -0.820 0.000 0.991 257 A HN 0.551 nan 8.150 nan 0.000 0.502 258 D N -0.090 119.984 120.400 -0.543 0.000 2.162 258 D HA 0.191 4.994 4.640 0.272 0.000 0.203 258 D C -0.037 175.981 176.300 -0.471 0.000 0.967 258 D CA 1.070 54.780 54.000 -0.483 0.000 0.840 258 D CB 0.117 40.546 40.800 -0.618 0.000 0.972 258 D HN 0.312 nan 8.370 nan 0.000 0.482 259 L N 0.471 121.328 121.223 -0.610 0.000 2.562 259 L HA 0.263 4.766 4.340 0.272 0.000 0.266 259 L C -1.884 174.693 176.870 -0.489 0.000 0.949 259 L CA -0.743 53.839 54.840 -0.429 0.000 0.879 259 L CB 1.596 43.516 42.059 -0.232 0.000 1.278 259 L HN -0.046 nan 8.230 nan 0.000 0.404 260 H N 6.284 125.192 119.070 -0.271 0.000 2.594 260 H HA 0.469 5.188 4.556 0.273 0.000 0.304 260 H C -0.501 174.730 175.328 -0.161 0.000 1.068 260 H CA -0.421 55.442 56.048 -0.309 0.000 1.308 260 H CB 1.379 30.930 29.762 -0.353 0.000 1.409 260 H HN 0.468 nan 8.280 nan 0.000 0.460 261 M N 5.650 125.272 119.600 0.037 0.000 2.080 261 M HA 0.318 4.961 4.480 0.272 0.000 0.350 261 M C 0.281 176.634 176.300 0.088 0.000 1.173 261 M CA -0.284 55.093 55.300 0.128 0.000 1.052 261 M CB 0.177 32.885 32.600 0.179 0.000 1.577 261 M HN 0.555 nan 8.290 nan 0.000 0.455 262 I N -0.569 120.010 120.570 0.015 0.000 3.191 262 I HA 0.953 5.286 4.170 0.272 0.000 0.313 262 I C 0.138 176.040 176.117 -0.358 0.000 1.193 262 I CA -1.068 60.158 61.300 -0.125 0.000 0.968 262 I CB 2.002 39.784 38.000 -0.364 0.000 1.262 262 I HN 0.547 nan 8.210 nan 0.000 0.456 263 G N 1.209 109.770 108.800 -0.398 0.000 2.528 263 G HA2 0.319 4.442 3.960 0.272 0.000 0.289 263 G HA3 0.319 4.442 3.960 0.272 0.000 0.289 263 G C 0.352 175.116 174.900 -0.227 0.000 1.192 263 G CA -0.566 44.193 45.100 -0.569 0.000 0.921 263 G HN 0.949 nan 8.290 nan 0.000 0.512 264 K N -0.884 119.421 120.400 -0.159 0.000 2.432 264 K HA -0.032 4.451 4.320 0.272 0.000 0.196 264 K C 0.975 177.503 176.600 -0.120 0.000 1.038 264 K CA 1.266 57.458 56.287 -0.158 0.000 0.986 264 K CB 0.152 32.548 32.500 -0.173 0.000 0.782 264 K HN 0.477 nan 8.250 nan 0.000 0.485 265 D N 2.130 122.497 120.400 -0.056 0.000 2.347 265 D HA -0.124 4.679 4.640 0.272 0.000 0.215 265 D C 1.476 177.826 176.300 0.083 0.000 0.976 265 D CA 0.485 54.449 54.000 -0.061 0.000 0.884 265 D CB -0.173 40.551 40.800 -0.127 0.000 0.915 265 D HN 0.658 nan 8.370 nan 0.000 0.526 266 I N -2.830 117.824 120.570 0.141 0.000 3.707 266 I HA 0.356 4.689 4.170 0.272 0.000 0.330 266 I C 1.518 177.776 176.117 0.234 0.000 1.572 266 I CA -0.669 60.823 61.300 0.321 0.000 1.104 266 I CB 0.111 38.402 38.000 0.486 0.000 1.240 266 I HN -0.220 nan 8.210 nan 0.000 0.475 267 I N 1.501 122.068 120.570 -0.006 0.000 2.252 267 I HA -0.179 4.154 4.170 0.272 0.000 0.245 267 I C 2.642 178.674 176.117 -0.142 0.000 1.102 267 I CA 1.398 62.650 61.300 -0.080 0.000 1.385 267 I CB 0.064 37.960 38.000 -0.174 0.000 1.064 267 I HN 0.289 nan 8.210 nan 0.000 0.414 268 R N -0.143 120.133 120.500 -0.373 0.000 2.115 268 R HA -0.142 4.361 4.340 0.272 0.000 0.230 268 R C 2.194 178.032 176.300 -0.771 0.000 1.111 268 R CA 1.590 57.314 56.100 -0.627 0.000 0.976 268 R CB -0.444 29.290 30.300 -0.942 0.000 0.870 268 R HN 0.332 nan 8.270 nan 0.000 0.445 269 F N -0.637 118.971 119.950 -0.571 0.000 2.171 269 F HA -0.167 4.521 4.527 0.270 0.000 0.300 269 F C 2.001 177.659 175.800 -0.237 0.000 1.090 269 F CA 1.421 59.092 58.000 -0.548 0.000 1.293 269 F CB -0.228 38.215 39.000 -0.929 0.000 1.013 269 F HN 0.116 nan 8.300 nan 0.000 0.486 270 H N -1.770 117.359 119.070 0.099 0.000 2.525 270 H HA 0.017 4.736 4.556 0.272 0.000 0.275 270 H C 2.110 177.599 175.328 0.268 0.000 0.984 270 H CA 1.631 57.799 56.048 0.200 0.000 1.264 270 H CB -0.041 29.767 29.762 0.076 0.000 1.432 270 H HN 0.200 nan 8.280 nan 0.000 0.549 271 T N -3.283 111.413 114.554 0.237 0.000 2.985 271 T HA 0.171 4.685 4.350 0.272 0.000 0.254 271 T C 1.439 176.369 174.700 0.383 0.000 1.021 271 T CA 0.323 62.625 62.100 0.336 0.000 0.957 271 T CB -0.028 68.926 68.868 0.143 0.000 1.047 271 T HN 0.059 nan 8.240 nan 0.000 0.511 272 V N -0.637 119.358 119.914 0.135 0.000 3.001 272 V HA 0.235 4.518 4.120 0.272 0.000 0.228 272 V C 2.019 178.167 176.094 0.090 0.000 1.204 272 V CA 0.312 62.684 62.300 0.120 0.000 1.247 272 V CB -0.711 31.111 31.823 -0.000 0.000 1.093 272 V HN 0.387 nan 8.190 nan 0.000 0.504 273 Y N -0.713 119.542 120.300 -0.076 0.000 2.163 273 Y HA -0.243 4.470 4.550 0.273 0.000 0.288 273 Y C 2.531 178.056 175.900 -0.625 0.000 1.136 273 Y CA 1.654 59.478 58.100 -0.461 0.000 1.147 273 Y CB -0.185 38.063 38.460 -0.354 0.000 0.987 273 Y HN 0.337 nan 8.280 nan 0.000 0.509 274 W N 3.575 124.801 121.300 -0.122 0.000 2.333 274 W HA -0.163 4.659 4.660 0.271 0.000 0.316 274 W C -0.954 175.636 176.519 0.117 0.000 1.215 274 W CA 1.115 58.513 57.345 0.089 0.000 1.278 274 W CB -1.142 28.431 29.460 0.188 0.000 1.154 274 W HN 0.035 nan 8.180 nan 0.000 0.486 275 P HA -0.133 nan 4.420 nan 0.000 0.218 275 P C 1.374 178.569 177.300 -0.175 0.000 1.149 275 P CA 2.657 65.706 63.100 -0.085 0.000 0.817 275 P CB -0.405 31.330 31.700 0.058 0.000 0.785 276 A N -0.422 122.280 122.820 -0.196 0.000 1.898 276 A HA -0.125 4.358 4.320 0.272 0.000 0.216 276 A C 2.207 179.601 177.584 -0.318 0.000 1.181 276 A CA 1.133 52.972 52.037 -0.329 0.000 0.620 276 A CB -1.781 17.123 19.000 -0.160 0.000 0.819 276 A HN 0.108 nan 8.150 nan 0.000 0.442 277 F N -0.179 119.574 119.950 -0.328 0.000 2.134 277 F HA -0.170 4.519 4.527 0.270 0.000 0.299 277 F C 2.120 177.763 175.800 -0.261 0.000 1.097 277 F CA 0.858 58.609 58.000 -0.416 0.000 1.264 277 F CB -0.270 38.580 39.000 -0.251 0.000 1.001 277 F HN 0.128 nan 8.300 nan 0.000 0.479 278 L N -0.760 120.379 121.223 -0.141 0.000 2.156 278 L HA -0.190 4.313 4.340 0.272 0.000 0.208 278 L C 2.372 179.211 176.870 -0.052 0.000 1.095 278 L CA 0.912 55.651 54.840 -0.168 0.000 0.770 278 L CB -0.510 41.365 42.059 -0.307 0.000 0.914 278 L HN 0.176 nan 8.230 nan 0.000 0.439 279 M N -1.027 118.527 119.600 -0.078 0.000 2.117 279 M HA -0.229 4.414 4.480 0.272 0.000 0.262 279 M C 2.626 178.985 176.300 0.098 0.000 1.065 279 M CA 1.886 57.190 55.300 0.006 0.000 1.114 279 M CB -0.385 32.209 32.600 -0.011 0.000 1.361 279 M HN 0.203 nan 8.290 nan 0.000 0.408 280 S N 0.101 115.838 115.700 0.063 0.000 2.368 280 S HA -0.071 4.562 4.470 0.272 0.000 0.225 280 S C 1.867 176.567 174.600 0.166 0.000 1.030 280 S CA 1.359 59.694 58.200 0.225 0.000 0.999 280 S CB -0.139 63.295 63.200 0.391 0.000 0.844 280 S HN 0.498 nan 8.310 nan 0.000 0.459 281 A N -0.146 122.739 122.820 0.109 0.000 2.167 281 A HA 0.434 4.917 4.320 0.272 0.000 0.214 281 A C 1.634 179.282 177.584 0.106 0.000 1.151 281 A CA 0.999 53.092 52.037 0.093 0.000 0.735 281 A CB -1.104 17.923 19.000 0.045 0.000 0.802 281 A HN 1.431 nan 8.150 nan 0.000 0.467 282 G N -1.145 107.718 108.800 0.105 0.000 2.212 282 G HA2 -0.184 3.940 3.960 0.272 0.000 0.255 282 G HA3 -0.184 3.940 3.960 0.272 0.000 0.255 282 G C -0.191 174.793 174.900 0.139 0.000 1.062 282 G CA 0.369 45.538 45.100 0.115 0.000 0.815 282 G HN 0.473 nan 8.290 nan 0.000 0.497 283 L N 0.713 122.019 121.223 0.138 0.000 2.346 283 L HA 0.560 5.063 4.340 0.272 0.000 0.274 283 L C -1.641 175.378 176.870 0.248 0.000 1.007 283 L CA -2.569 52.410 54.840 0.231 0.000 0.818 283 L CB 2.008 44.184 42.059 0.193 0.000 1.284 283 L HN -0.069 nan 8.230 nan 0.000 0.424 284 P HA 0.098 nan 4.420 nan 0.000 0.267 284 P C -0.896 176.471 177.300 0.111 0.000 1.200 284 P CA -0.041 63.156 63.100 0.162 0.000 0.772 284 P CB 0.609 32.368 31.700 0.099 0.000 0.855 285 L N 3.862 125.061 121.223 -0.041 0.000 2.379 285 L HA 0.386 4.889 4.340 0.272 0.000 0.269 285 L C -1.738 175.040 176.870 -0.154 0.000 1.084 285 L CA -2.373 52.436 54.840 -0.052 0.000 0.802 285 L CB 0.447 42.471 42.059 -0.058 0.000 1.175 285 L HN 0.248 nan 8.230 nan 0.000 0.448 286 P HA 0.032 nan 4.420 nan 0.000 0.268 286 P C -0.365 176.905 177.300 -0.050 0.000 1.208 286 P CA -0.287 62.679 63.100 -0.223 0.000 0.777 286 P CB 0.792 32.444 31.700 -0.080 0.000 0.875 287 K N 1.273 121.568 120.400 -0.174 0.000 2.167 287 K HA -0.023 4.460 4.320 0.272 0.000 0.203 287 K C 1.142 177.739 176.600 -0.005 0.000 1.052 287 K CA 1.073 57.320 56.287 -0.066 0.000 0.956 287 K CB 0.126 32.563 32.500 -0.105 0.000 0.735 287 K HN 0.496 nan 8.250 nan 0.000 0.451 288 R N -0.102 120.313 120.500 -0.141 0.000 2.561 288 R HA 0.321 4.824 4.340 0.272 0.000 0.266 288 R C -1.773 174.395 176.300 -0.221 0.000 1.091 288 R CA -0.419 55.593 56.100 -0.146 0.000 0.927 288 R CB 1.090 31.364 30.300 -0.043 0.000 1.240 288 R HN -0.146 nan 8.270 nan 0.000 0.449 289 I N 4.458 124.871 120.570 -0.261 0.000 2.389 289 I HA 0.363 4.697 4.170 0.272 0.000 0.288 289 I C -1.021 175.069 176.117 -0.044 0.000 0.999 289 I CA -0.273 60.933 61.300 -0.157 0.000 1.129 289 I CB 1.563 39.419 38.000 -0.240 0.000 1.288 289 I HN 0.459 nan 8.210 nan 0.000 0.444 290 F N 6.192 126.077 119.950 -0.109 0.000 2.426 290 F HA 0.770 5.460 4.527 0.273 0.000 0.348 290 F C 0.090 175.829 175.800 -0.101 0.000 1.124 290 F CA -0.639 57.319 58.000 -0.070 0.000 1.008 290 F CB 1.172 40.181 39.000 0.014 0.000 1.139 290 F HN 0.486 nan 8.300 nan 0.000 0.452 291 A N 5.276 127.739 122.820 -0.595 0.000 2.260 291 A HA 0.454 4.937 4.320 0.272 0.000 0.312 291 A C -0.855 176.388 177.584 -0.567 0.000 1.321 291 A CA -0.537 51.210 52.037 -0.484 0.000 0.928 291 A CB -0.532 18.221 19.000 -0.411 0.000 1.158 291 A HN 0.927 nan 8.150 nan 0.000 0.542 292 H N 1.080 119.979 119.070 -0.285 0.000 2.546 292 H HA 0.666 5.385 4.556 0.272 0.000 0.365 292 H C 0.699 175.930 175.328 -0.162 0.000 1.220 292 H CA -0.126 55.679 56.048 -0.407 0.000 1.386 292 H CB 0.508 29.930 29.762 -0.568 0.000 1.510 292 H HN 0.557 nan 8.280 nan 0.000 0.591 293 G N -0.309 108.535 108.800 0.073 0.000 2.621 293 G HA2 0.094 4.217 3.960 0.272 0.000 0.271 293 G HA3 0.094 4.217 3.960 0.272 0.000 0.271 293 G C -1.060 174.047 174.900 0.346 0.000 1.236 293 G CA -1.079 44.105 45.100 0.140 0.000 0.958 293 G HN 0.690 nan 8.290 nan 0.000 0.512 294 W N 0.472 121.771 121.300 -0.000 0.000 2.351 294 W HA 0.482 5.306 4.660 0.273 0.000 0.311 294 W C -1.032 175.437 176.519 -0.082 0.000 1.168 294 W CA -0.596 56.747 57.345 -0.003 0.000 1.200 294 W CB 1.583 31.027 29.460 -0.026 0.000 1.221 294 W HN 0.232 nan 8.180 nan 0.000 0.519 295 L N 6.791 127.835 121.223 -0.299 0.000 2.296 295 L HA 0.564 5.067 4.340 0.272 0.000 0.286 295 L C -1.182 175.608 176.870 -0.133 0.000 1.023 295 L CA -0.288 54.382 54.840 -0.283 0.000 0.812 295 L CB 1.075 42.781 42.059 -0.588 0.000 1.223 295 L HN 0.297 nan 8.230 nan 0.000 0.421 296 L N 3.729 124.969 121.223 0.029 0.000 2.371 296 L HA 0.518 5.021 4.340 0.272 0.000 0.262 296 L C -0.615 176.200 176.870 -0.092 0.000 1.006 296 L CA -0.876 53.979 54.840 0.025 0.000 0.818 296 L CB 2.128 44.220 42.059 0.055 0.000 1.354 296 L HN 0.605 nan 8.230 nan 0.000 0.415 297 N N 1.548 120.098 118.700 -0.250 0.000 2.488 297 N HA 0.223 5.126 4.740 0.272 0.000 0.274 297 N C -0.807 174.501 175.510 -0.337 0.000 1.111 297 N CA -0.172 52.519 53.050 -0.597 0.000 0.974 297 N CB 0.832 39.046 38.487 -0.456 0.000 1.089 297 N HN 0.433 nan 8.380 nan 0.000 0.465 298 R N 2.544 122.834 120.500 -0.351 0.000 2.357 298 R HA 0.505 5.008 4.340 0.272 0.000 0.296 298 R C 0.773 176.980 176.300 -0.156 0.000 1.052 298 R CA 0.080 56.069 56.100 -0.186 0.000 0.988 298 R CB 0.715 30.933 30.300 -0.137 0.000 1.025 298 R HN 0.918 nan 8.270 nan 0.000 0.469 299 G N 2.417 111.157 108.800 -0.100 0.000 2.593 299 G HA2 -0.272 3.851 3.960 0.272 0.000 0.237 299 G HA3 -0.272 3.851 3.960 0.272 0.000 0.237 299 G C -0.787 174.071 174.900 -0.071 0.000 1.312 299 G CA -0.542 44.514 45.100 -0.073 0.000 0.896 299 G HN 0.518 nan 8.290 nan 0.000 0.574 300 E N 0.191 120.360 120.200 -0.051 0.000 2.373 300 E HA 0.374 4.887 4.350 0.272 0.000 0.267 300 E C 1.499 178.074 176.600 -0.043 0.000 1.032 300 E CA 0.178 56.555 56.400 -0.038 0.000 0.889 300 E CB 1.229 30.915 29.700 -0.023 0.000 0.984 300 E HN 0.604 nan 8.360 nan 0.000 0.425 301 K N 2.521 122.902 120.400 -0.032 0.000 2.057 301 K HA -0.046 4.437 4.320 0.272 0.000 0.207 301 K C 0.122 176.719 176.600 -0.005 0.000 1.049 301 K CA 0.963 57.237 56.287 -0.022 0.000 0.931 301 K CB 0.223 32.716 32.500 -0.011 0.000 0.714 301 K HN 0.403 nan 8.250 nan 0.000 0.440 302 M N 1.204 120.803 119.600 -0.002 0.000 2.157 302 M HA 0.144 4.787 4.480 0.272 0.000 0.354 302 M C -0.288 176.015 176.300 0.005 0.000 1.170 302 M CA -0.111 55.192 55.300 0.005 0.000 1.060 302 M CB 1.195 33.798 32.600 0.006 0.000 1.615 302 M HN -0.077 nan 8.290 nan 0.000 0.460 303 S N 1.724 117.431 115.700 0.012 0.000 2.509 303 S HA 0.371 5.004 4.470 0.272 0.000 0.297 303 S C 0.914 175.523 174.600 0.016 0.000 1.118 303 S CA -0.522 57.688 58.200 0.016 0.000 1.074 303 S CB 1.087 64.304 63.200 0.028 0.000 1.038 303 S HN 0.657 nan 8.310 nan 0.000 0.498 304 K N 1.893 122.302 120.400 0.015 0.000 2.209 304 K HA -0.030 4.453 4.320 0.272 0.000 0.204 304 K C 2.037 178.647 176.600 0.015 0.000 1.048 304 K CA 1.759 58.054 56.287 0.013 0.000 0.940 304 K CB -0.082 32.425 32.500 0.011 0.000 0.729 304 K HN 0.654 nan 8.250 nan 0.000 0.451 305 S N -0.280 115.435 115.700 0.025 0.000 2.460 305 S HA 0.039 4.672 4.470 0.272 0.000 0.226 305 S C 1.907 176.522 174.600 0.025 0.000 1.057 305 S CA 0.442 58.661 58.200 0.031 0.000 0.948 305 S CB -0.264 62.970 63.200 0.056 0.000 0.822 305 S HN 0.387 nan 8.310 nan 0.000 0.512 306 I N -1.970 118.615 120.570 0.025 0.000 3.939 306 I HA 0.613 4.946 4.170 0.272 0.000 0.313 306 I C 1.252 177.369 176.117 -0.000 0.000 1.274 306 I CA 0.162 61.461 61.300 -0.003 0.000 1.301 306 I CB 0.214 38.199 38.000 -0.026 0.000 1.105 306 I HN 0.501 nan 8.210 nan 0.000 0.427 307 G N 2.407 111.216 108.800 0.014 0.000 2.513 307 G HA2 -0.284 3.839 3.960 0.272 0.000 0.227 307 G HA3 -0.284 3.839 3.960 0.272 0.000 0.227 307 G C -0.576 174.340 174.900 0.025 0.000 1.176 307 G CA 0.066 45.175 45.100 0.015 0.000 0.967 307 G HN 0.465 nan 8.290 nan 0.000 0.587 308 N N 1.118 119.836 118.700 0.029 0.000 2.416 308 N HA 0.322 5.226 4.740 0.272 0.000 0.265 308 N C 1.528 177.077 175.510 0.066 0.000 1.195 308 N CA 0.719 53.793 53.050 0.041 0.000 0.943 308 N CB 1.239 39.749 38.487 0.040 0.000 1.115 308 N HN 0.644 nan 8.380 nan 0.000 0.481 309 V N 3.260 123.217 119.914 0.072 0.000 2.951 309 V HA -0.111 4.172 4.120 0.272 0.000 0.255 309 V C 1.903 178.112 176.094 0.192 0.000 1.088 309 V CA 1.227 63.601 62.300 0.123 0.000 1.109 309 V CB -0.306 31.557 31.823 0.068 0.000 0.724 309 V HN 0.728 nan 8.190 nan 0.000 0.471 310 V N -2.219 117.777 119.914 0.137 0.000 3.608 310 V HA 0.216 4.499 4.120 0.272 0.000 0.269 310 V C 0.674 176.858 176.094 0.151 0.000 1.245 310 V CA 0.399 62.799 62.300 0.166 0.000 1.138 310 V CB -0.165 31.713 31.823 0.092 0.000 0.841 310 V HN 0.439 nan 8.190 nan 0.000 0.451 311 D N 2.365 122.835 120.400 0.117 0.000 2.336 311 D HA 0.287 5.090 4.640 0.272 0.000 0.249 311 D C -1.084 175.267 176.300 0.086 0.000 1.213 311 D CA -2.325 51.731 54.000 0.092 0.000 0.870 311 D CB 1.782 42.620 40.800 0.063 0.000 1.076 311 D HN 0.186 nan 8.370 nan 0.000 0.483 312 P HA -0.152 nan 4.420 nan 0.000 0.218 312 P C 1.501 178.840 177.300 0.065 0.000 1.149 312 P CA 0.479 63.623 63.100 0.073 0.000 0.817 312 P CB 0.338 32.081 31.700 0.071 0.000 0.785 313 V N 0.959 120.900 119.914 0.045 0.000 2.295 313 V HA -0.235 4.048 4.120 0.272 0.000 0.246 313 V C 2.614 178.730 176.094 0.037 0.000 1.049 313 V CA 2.399 64.719 62.300 0.034 0.000 1.024 313 V CB -1.741 30.089 31.823 0.012 0.000 0.648 313 V HN 0.167 nan 8.190 nan 0.000 0.447 314 N N 0.222 118.945 118.700 0.038 0.000 2.188 314 N HA -0.111 4.792 4.740 0.272 0.000 0.184 314 N C 1.664 177.196 175.510 0.036 0.000 1.018 314 N CA 1.469 54.536 53.050 0.029 0.000 0.858 314 N CB -0.293 38.212 38.487 0.031 0.000 0.989 314 N HN 0.451 nan 8.380 nan 0.000 0.426 315 L N -0.594 120.682 121.223 0.088 0.000 2.056 315 L HA -0.105 4.398 4.340 0.272 0.000 0.207 315 L C 2.189 179.167 176.870 0.180 0.000 1.078 315 L CA 0.643 55.588 54.840 0.174 0.000 0.749 315 L CB -0.397 41.766 42.059 0.173 0.000 0.901 315 L HN 0.057 nan 8.230 nan 0.000 0.433 316 V N -0.260 119.724 119.914 0.116 0.000 2.295 316 V HA -0.283 4.000 4.120 0.272 0.000 0.246 316 V C 2.080 178.217 176.094 0.072 0.000 1.049 316 V CA 1.876 64.240 62.300 0.107 0.000 1.024 316 V CB -0.478 31.396 31.823 0.086 0.000 0.648 316 V HN 0.430 nan 8.190 nan 0.000 0.447 317 D N -0.265 120.156 120.400 0.035 0.000 2.178 317 D HA -0.118 4.685 4.640 0.272 0.000 0.201 317 D C 2.250 178.531 176.300 -0.031 0.000 0.980 317 D CA 1.765 55.769 54.000 0.007 0.000 0.842 317 D CB -0.222 40.577 40.800 -0.002 0.000 0.948 317 D HN 0.426 nan 8.370 nan 0.000 0.472 318 T N -0.450 114.042 114.554 -0.104 0.000 2.770 318 T HA -0.008 4.505 4.350 0.272 0.000 0.258 318 T C 1.682 176.167 174.700 -0.357 0.000 1.039 318 T CA 0.724 62.641 62.100 -0.305 0.000 1.143 318 T CB -0.204 68.299 68.868 -0.608 0.000 0.866 318 T HN 0.122 nan 8.240 nan 0.000 0.428 319 F N 0.827 120.771 119.950 -0.010 0.000 2.622 319 F HA 0.464 5.154 4.527 0.272 0.000 0.288 319 F C 1.477 177.304 175.800 0.045 0.000 1.120 319 F CA 0.191 58.172 58.000 -0.031 0.000 1.423 319 F CB 0.405 39.316 39.000 -0.147 0.000 1.127 319 F HN 0.346 nan 8.300 nan 0.000 0.588 320 G N 0.815 109.733 108.800 0.197 0.000 2.770 320 G HA2 -0.136 3.987 3.960 0.272 0.000 0.686 320 G HA3 -0.136 3.987 3.960 0.272 0.000 0.686 320 G C -0.079 174.914 174.900 0.156 0.000 1.180 320 G CA -0.446 44.745 45.100 0.151 0.000 0.767 320 G HN 0.132 nan 8.290 nan 0.000 0.646 321 L N 0.789 122.085 121.223 0.121 0.000 1.989 321 L HA 0.058 4.561 4.340 0.272 0.000 0.211 321 L C 2.285 179.245 176.870 0.151 0.000 1.071 321 L CA 3.105 58.019 54.840 0.123 0.000 0.749 321 L CB -0.493 41.625 42.059 0.099 0.000 0.890 321 L HN 0.650 nan 8.230 nan 0.000 0.431 322 D N -1.128 119.369 120.400 0.161 0.000 2.219 322 D HA -0.160 4.643 4.640 0.272 0.000 0.205 322 D C 2.210 178.671 176.300 0.268 0.000 0.970 322 D CA 0.815 54.943 54.000 0.214 0.000 0.851 322 D CB 0.022 40.953 40.800 0.219 0.000 0.943 322 D HN 0.430 nan 8.370 nan 0.000 0.488 323 Q N -0.032 119.915 119.800 0.246 0.000 2.079 323 Q HA -0.055 4.448 4.340 0.272 0.000 0.200 323 Q C 2.353 178.472 176.000 0.199 0.000 0.974 323 Q CA 0.612 56.556 55.803 0.235 0.000 0.840 323 Q CB -0.302 28.561 28.738 0.209 0.000 0.898 323 Q HN 0.146 nan 8.270 nan 0.000 0.430 324 V N 0.455 120.464 119.914 0.158 0.000 2.307 324 V HA -0.248 4.036 4.120 0.272 0.000 0.245 324 V C 2.130 178.323 176.094 0.164 0.000 1.045 324 V CA 1.822 64.196 62.300 0.124 0.000 1.024 324 V CB -0.456 31.432 31.823 0.108 0.000 0.651 324 V HN 0.289 nan 8.190 nan 0.000 0.449 325 R N -0.944 119.658 120.500 0.170 0.000 2.083 325 R HA -0.234 4.269 4.340 0.272 0.000 0.237 325 R C 2.359 178.746 176.300 0.145 0.000 1.137 325 R CA 2.359 58.551 56.100 0.153 0.000 0.951 325 R CB -0.624 29.777 30.300 0.169 0.000 0.851 325 R HN 0.642 nan 8.270 nan 0.000 0.434 326 Y N 0.570 120.919 120.300 0.082 0.000 2.145 326 Y HA -0.269 4.444 4.550 0.272 0.000 0.286 326 Y C 2.055 177.939 175.900 -0.026 0.000 1.145 326 Y CA 1.538 59.651 58.100 0.020 0.000 1.148 326 Y CB -0.487 37.984 38.460 0.018 0.000 0.981 326 Y HN 0.023 nan 8.280 nan 0.000 0.507 327 F N 0.477 120.337 119.950 -0.150 0.000 2.095 327 F HA -0.264 4.426 4.527 0.272 0.000 0.298 327 F C 1.910 177.540 175.800 -0.284 0.000 1.104 327 F CA 1.982 59.818 58.000 -0.274 0.000 1.232 327 F CB -0.666 38.215 39.000 -0.198 0.000 0.987 327 F HN 0.063 nan 8.300 nan 0.000 0.475 328 L N -0.084 121.025 121.223 -0.190 0.000 2.083 328 L HA -0.225 4.278 4.340 0.272 0.000 0.209 328 L C 2.234 179.023 176.870 -0.136 0.000 1.083 328 L CA 1.140 55.874 54.840 -0.175 0.000 0.752 328 L CB -0.712 41.411 42.059 0.107 0.000 0.899 328 L HN 0.255 nan 8.230 nan 0.000 0.433 329 L N -0.909 120.186 121.223 -0.213 0.000 2.558 329 L HA -0.009 4.494 4.340 0.272 0.000 0.225 329 L C 2.423 179.095 176.870 -0.330 0.000 1.128 329 L CA 0.072 54.774 54.840 -0.231 0.000 0.868 329 L CB -0.148 41.770 42.059 -0.235 0.000 1.006 329 L HN 0.187 nan 8.230 nan 0.000 0.454 330 R N 0.431 120.603 120.500 -0.546 0.000 2.167 330 R HA -0.038 4.465 4.340 0.272 0.000 0.201 330 R C 2.013 178.027 176.300 -0.477 0.000 1.024 330 R CA 0.803 56.545 56.100 -0.596 0.000 1.053 330 R CB 0.053 29.705 30.300 -1.080 0.000 0.987 330 R HN 0.051 nan 8.270 nan 0.000 0.493 331 E N -0.328 119.492 120.200 -0.633 0.000 2.072 331 E HA 0.007 4.520 4.350 0.272 0.000 0.191 331 E C -0.478 175.891 176.600 -0.384 0.000 0.985 331 E CA 1.013 57.053 56.400 -0.598 0.000 0.801 331 E CB 0.254 29.297 29.700 -1.094 0.000 0.750 331 E HN 0.100 nan 8.360 nan 0.000 0.452 332 V N 2.354 122.063 119.914 -0.343 0.000 2.417 332 V HA 0.332 4.615 4.120 0.272 0.000 0.291 332 V C -2.390 173.530 176.094 -0.290 0.000 1.024 332 V CA -2.070 60.079 62.300 -0.251 0.000 0.861 332 V CB 1.417 33.112 31.823 -0.213 0.000 0.985 332 V HN 0.083 nan 8.190 nan 0.000 0.436 333 P HA 0.055 nan 4.420 nan 0.000 0.262 333 P C -0.487 176.548 177.300 -0.442 0.000 1.199 333 P CA -0.029 62.506 63.100 -0.941 0.000 0.763 333 P CB 0.037 31.406 31.700 -0.552 0.000 0.790 334 F N 3.560 123.223 119.950 -0.478 0.000 2.578 334 F HA 0.330 5.020 4.527 0.272 0.000 0.381 334 F C 1.602 177.517 175.800 0.191 0.000 1.069 334 F CA 2.010 60.012 58.000 0.004 0.000 1.231 334 F CB -0.096 38.928 39.000 0.040 0.000 1.086 334 F HN 0.661 nan 8.300 nan 0.000 0.564 335 G N 3.858 112.509 108.800 -0.249 0.000 2.307 335 G HA2 -0.200 3.923 3.960 0.272 0.000 0.210 335 G HA3 -0.200 3.923 3.960 0.272 0.000 0.210 335 G C 0.110 174.928 174.900 -0.136 0.000 1.005 335 G CA -0.151 44.859 45.100 -0.150 0.000 0.634 335 G HN 0.614 nan 8.290 nan 0.000 0.496 336 Q N 0.931 120.676 119.800 -0.092 0.000 2.205 336 Q HA 0.499 5.002 4.340 0.272 0.000 0.249 336 Q C -0.858 175.113 176.000 -0.048 0.000 0.948 336 Q CA -0.876 54.882 55.803 -0.075 0.000 0.895 336 Q CB 1.102 29.789 28.738 -0.085 0.000 1.249 336 Q HN 0.280 nan 8.270 nan 0.000 0.458 337 D N 0.339 120.722 120.400 -0.028 0.000 2.372 337 D HA 0.394 5.197 4.640 0.272 0.000 0.243 337 D C -0.216 176.062 176.300 -0.037 0.000 1.121 337 D CA 0.420 54.424 54.000 0.007 0.000 0.898 337 D CB 1.203 42.019 40.800 0.026 0.000 1.202 337 D HN 0.653 nan 8.370 nan 0.000 0.428 338 G N -0.782 107.989 108.800 -0.047 0.000 2.684 338 G HA2 0.570 4.693 3.960 0.272 0.000 0.290 338 G HA3 0.570 4.693 3.960 0.272 0.000 0.290 338 G C -1.215 173.664 174.900 -0.034 0.000 1.425 338 G CA -0.633 44.422 45.100 -0.076 0.000 0.822 338 G HN 0.467 nan 8.290 nan 0.000 0.482 339 S N -1.174 114.521 115.700 -0.009 0.000 2.632 339 S HA 0.894 5.527 4.470 0.272 0.000 0.289 339 S C -1.053 173.630 174.600 0.138 0.000 1.115 339 S CA -0.828 57.396 58.200 0.040 0.000 0.889 339 S CB 1.881 65.072 63.200 -0.015 0.000 1.116 339 S HN 1.911 nan 8.310 nan 0.000 0.486 340 Y N -0.377 119.922 120.300 -0.002 0.000 2.609 340 Y HA 0.809 5.522 4.550 0.272 0.000 0.336 340 Y C -1.176 174.742 175.900 0.030 0.000 1.129 340 Y CA -0.993 57.154 58.100 0.079 0.000 1.040 340 Y CB 0.839 39.434 38.460 0.225 0.000 1.310 340 Y HN 0.957 nan 8.280 nan 0.000 0.460 341 N N -0.263 118.445 118.700 0.015 0.000 3.102 341 N HA 0.235 5.138 4.740 0.272 0.000 0.299 341 N C 0.228 175.736 175.510 -0.003 0.000 1.482 341 N CA -0.502 52.490 53.050 -0.097 0.000 0.785 341 N CB 1.101 39.538 38.487 -0.084 0.000 1.680 341 N HN 0.922 nan 8.380 nan 0.000 0.594 342 E N -0.633 119.558 120.200 -0.015 0.000 2.058 342 E HA -0.225 4.288 4.350 0.272 0.000 0.194 342 E C 0.104 176.668 176.600 -0.060 0.000 0.997 342 E CA 1.688 58.089 56.400 0.002 0.000 0.801 342 E CB -0.135 29.606 29.700 0.070 0.000 0.746 342 E HN 0.536 nan 8.360 nan 0.000 0.450 343 D N -0.119 120.270 120.400 -0.019 0.000 2.219 343 D HA -0.100 4.703 4.640 0.272 0.000 0.205 343 D C 1.673 177.950 176.300 -0.038 0.000 0.970 343 D CA 1.038 55.032 54.000 -0.010 0.000 0.851 343 D CB -0.154 40.657 40.800 0.018 0.000 0.943 343 D HN 0.294 nan 8.370 nan 0.000 0.488 344 A N 0.566 123.365 122.820 -0.035 0.000 1.930 344 A HA -0.087 4.396 4.320 0.272 0.000 0.217 344 A C 2.305 179.820 177.584 -0.114 0.000 1.175 344 A CA 0.643 52.701 52.037 0.035 0.000 0.627 344 A CB -0.503 18.616 19.000 0.199 0.000 0.815 344 A HN 0.171 nan 8.150 nan 0.000 0.443 345 I N -0.290 119.932 120.570 -0.581 0.000 2.163 345 I HA -0.246 4.087 4.170 0.272 0.000 0.240 345 I C 2.268 177.996 176.117 -0.649 0.000 1.081 345 I CA 1.351 61.978 61.300 -1.123 0.000 1.353 345 I CB -0.431 36.622 38.000 -1.578 0.000 1.054 345 I HN 0.266 nan 8.210 nan 0.000 0.407 346 I N 1.066 121.368 120.570 -0.446 0.000 2.163 346 I HA -0.243 4.090 4.170 0.272 0.000 0.243 346 I C 2.682 178.777 176.117 -0.036 0.000 1.085 346 I CA 1.792 63.001 61.300 -0.153 0.000 1.347 346 I CB -0.988 37.038 38.000 0.044 0.000 1.044 346 I HN 0.286 nan 8.210 nan 0.000 0.408 347 G N 0.308 109.092 108.800 -0.026 0.000 2.432 347 G HA2 -0.279 3.844 3.960 0.272 0.000 0.219 347 G HA3 -0.279 3.844 3.960 0.272 0.000 0.219 347 G C 1.780 176.704 174.900 0.040 0.000 1.135 347 G CA 0.669 45.784 45.100 0.026 0.000 0.767 347 G HN 0.196 nan 8.290 nan 0.000 0.550 348 R N -0.154 120.369 120.500 0.039 0.000 2.100 348 R HA 0.164 4.667 4.340 0.272 0.000 0.220 348 R C 2.557 178.911 176.300 0.090 0.000 1.091 348 R CA 0.779 56.945 56.100 0.110 0.000 0.986 348 R CB -0.641 29.823 30.300 0.272 0.000 0.888 348 R HN 0.193 nan 8.270 nan 0.000 0.444 349 V N 1.354 121.283 119.914 0.024 0.000 2.358 349 V HA -0.186 4.097 4.120 0.272 0.000 0.246 349 V C 1.466 177.611 176.094 0.084 0.000 1.047 349 V CA 1.963 64.293 62.300 0.051 0.000 1.035 349 V CB -0.501 31.341 31.823 0.032 0.000 0.658 349 V HN 0.348 nan 8.190 nan 0.000 0.452 350 N N 0.120 118.873 118.700 0.090 0.000 2.300 350 N HA 0.028 4.931 4.740 0.272 0.000 0.179 350 N C 1.687 177.246 175.510 0.081 0.000 1.016 350 N CA 1.424 54.536 53.050 0.103 0.000 0.876 350 N CB -0.209 38.346 38.487 0.114 0.000 0.979 350 N HN 0.482 nan 8.380 nan 0.000 0.432 351 A N 0.713 123.576 122.820 0.072 0.000 1.871 351 A HA 0.034 4.517 4.320 0.272 0.000 0.211 351 A C 1.641 179.285 177.584 0.100 0.000 1.207 351 A CA 1.094 53.178 52.037 0.077 0.000 0.620 351 A CB -0.329 18.713 19.000 0.070 0.000 0.860 351 A HN 0.041 nan 8.150 nan 0.000 0.450 352 D N -0.036 120.411 120.400 0.079 0.000 2.120 352 D HA 0.001 4.804 4.640 0.272 0.000 0.202 352 D C 1.941 178.346 176.300 0.174 0.000 0.972 352 D CA 1.001 55.078 54.000 0.127 0.000 0.837 352 D CB -0.071 40.600 40.800 -0.216 0.000 0.989 352 D HN 0.384 nan 8.370 nan 0.000 0.469 353 L N 0.049 121.226 121.223 -0.076 0.000 2.189 353 L HA 0.186 4.689 4.340 0.272 0.000 0.199 353 L C 2.370 179.133 176.870 -0.178 0.000 1.074 353 L CA 0.749 55.415 54.840 -0.290 0.000 0.783 353 L CB -0.397 41.476 42.059 -0.309 0.000 0.955 353 L HN -0.039 nan 8.230 nan 0.000 0.460 354 A N 0.154 122.988 122.820 0.024 0.000 1.898 354 A HA -0.200 4.283 4.320 0.272 0.000 0.216 354 A C 2.006 179.628 177.584 0.063 0.000 1.181 354 A CA 2.300 54.401 52.037 0.106 0.000 0.620 354 A CB -0.524 18.554 19.000 0.130 0.000 0.819 354 A HN 0.461 nan 8.150 nan 0.000 0.442 355 N N -1.326 117.402 118.700 0.047 0.000 2.420 355 N HA -0.025 4.878 4.740 0.272 0.000 0.185 355 N C 1.683 177.201 175.510 0.013 0.000 1.033 355 N CA 1.289 54.361 53.050 0.036 0.000 0.879 355 N CB -0.124 38.393 38.487 0.051 0.000 1.071 355 N HN 0.297 nan 8.380 nan 0.000 0.437 356 E N -0.197 120.029 120.200 0.044 0.000 2.047 356 E HA -0.054 4.459 4.350 0.272 0.000 0.191 356 E C 1.671 178.185 176.600 -0.142 0.000 0.987 356 E CA 0.949 57.360 56.400 0.018 0.000 0.799 356 E CB -0.216 29.605 29.700 0.203 0.000 0.752 356 E HN 0.352 nan 8.360 nan 0.000 0.449 357 L N -0.929 120.177 121.223 -0.196 0.000 2.200 357 L HA 0.314 4.817 4.340 0.272 0.000 0.200 357 L C 2.076 178.840 176.870 -0.177 0.000 1.072 357 L CA 1.860 56.496 54.840 -0.340 0.000 0.787 357 L CB -0.839 40.886 42.059 -0.557 0.000 0.957 357 L HN 0.189 nan 8.230 nan 0.000 0.459 358 G N -0.372 108.370 108.800 -0.097 0.000 2.433 358 G HA2 -0.371 3.752 3.960 0.272 0.000 0.216 358 G HA3 -0.371 3.752 3.960 0.272 0.000 0.216 358 G C 1.455 176.379 174.900 0.040 0.000 1.186 358 G CA 0.986 46.153 45.100 0.112 0.000 0.779 358 G HN 0.486 nan 8.290 nan 0.000 0.543 359 N N -0.008 118.690 118.700 -0.004 0.000 2.188 359 N HA -0.062 4.841 4.740 0.272 0.000 0.184 359 N C 2.099 177.545 175.510 -0.106 0.000 1.018 359 N CA 1.040 54.071 53.050 -0.033 0.000 0.858 359 N CB -0.281 38.192 38.487 -0.023 0.000 0.989 359 N HN 0.231 nan 8.380 nan 0.000 0.426 360 L N 0.304 121.439 121.223 -0.147 0.000 2.046 360 L HA 0.027 4.530 4.340 0.272 0.000 0.208 360 L C 2.066 178.793 176.870 -0.238 0.000 1.077 360 L CA 2.023 56.711 54.840 -0.253 0.000 0.747 360 L CB -0.959 40.967 42.059 -0.221 0.000 0.896 360 L HN 0.213 nan 8.230 nan 0.000 0.432 361 A N -1.187 121.552 122.820 -0.133 0.000 1.930 361 A HA -0.219 4.264 4.320 0.272 0.000 0.217 361 A C 2.250 179.801 177.584 -0.056 0.000 1.175 361 A CA 1.563 53.552 52.037 -0.080 0.000 0.627 361 A CB -0.613 18.377 19.000 -0.016 0.000 0.815 361 A HN 0.578 nan 8.150 nan 0.000 0.443 362 Q N -0.161 119.616 119.800 -0.039 0.000 2.049 362 Q HA -0.067 4.436 4.340 0.272 0.000 0.198 362 Q C 2.218 178.207 176.000 -0.019 0.000 0.971 362 Q CA 1.481 57.276 55.803 -0.013 0.000 0.833 362 Q CB -0.257 28.485 28.738 0.007 0.000 0.896 362 Q HN 0.509 nan 8.270 nan 0.000 0.434 363 R N 0.090 120.551 120.500 -0.064 0.000 2.091 363 R HA -0.105 4.398 4.340 0.272 0.000 0.238 363 R C 2.464 178.783 176.300 0.031 0.000 1.136 363 R CA 1.611 57.693 56.100 -0.031 0.000 0.959 363 R CB -0.672 29.555 30.300 -0.122 0.000 0.856 363 R HN 0.535 nan 8.270 nan 0.000 0.437 364 S N 0.649 116.293 115.700 -0.094 0.000 2.357 364 S HA -0.045 4.588 4.470 0.272 0.000 0.221 364 S C 2.221 176.863 174.600 0.070 0.000 1.031 364 S CA 0.652 58.872 58.200 0.034 0.000 0.982 364 S CB -0.543 62.624 63.200 -0.056 0.000 0.853 364 S HN 0.190 nan 8.310 nan 0.000 0.458 365 L N 2.342 123.581 121.223 0.026 0.000 2.141 365 L HA -0.039 4.464 4.340 0.272 0.000 0.209 365 L C 3.075 179.980 176.870 0.058 0.000 1.094 365 L CA 1.241 56.102 54.840 0.035 0.000 0.763 365 L CB -0.667 41.400 42.059 0.015 0.000 0.908 365 L HN 0.586 nan 8.230 nan 0.000 0.437 366 S N -0.664 115.077 115.700 0.068 0.000 2.387 366 S HA -0.163 4.470 4.470 0.272 0.000 0.226 366 S C 1.980 176.652 174.600 0.120 0.000 1.026 366 S CA 0.765 59.014 58.200 0.081 0.000 0.972 366 S CB -0.310 62.934 63.200 0.073 0.000 0.814 366 S HN 0.324 nan 8.310 nan 0.000 0.477 367 M N 0.954 120.656 119.600 0.169 0.000 2.229 367 M HA -0.023 4.620 4.480 0.272 0.000 0.264 367 M C 2.132 178.561 176.300 0.215 0.000 1.063 367 M CA 1.041 56.487 55.300 0.244 0.000 1.114 367 M CB -0.484 32.325 32.600 0.348 0.000 1.387 367 M HN 0.267 nan 8.290 nan 0.000 0.420 368 V N 0.043 120.042 119.914 0.140 0.000 2.323 368 V HA -0.187 4.096 4.120 0.272 0.000 0.244 368 V C 2.532 178.686 176.094 0.100 0.000 1.041 368 V CA 1.955 64.319 62.300 0.107 0.000 1.025 368 V CB -1.016 30.847 31.823 0.067 0.000 0.656 368 V HN 0.496 nan 8.190 nan 0.000 0.451 369 A N -0.602 122.269 122.820 0.084 0.000 2.015 369 A HA -0.155 4.328 4.320 0.272 0.000 0.219 369 A C 2.257 179.884 177.584 0.072 0.000 1.163 369 A CA 1.664 53.742 52.037 0.067 0.000 0.646 369 A CB -0.223 18.809 19.000 0.053 0.000 0.806 369 A HN 0.567 nan 8.150 nan 0.000 0.448 370 K N -1.203 119.251 120.400 0.091 0.000 2.214 370 K HA 0.079 4.562 4.320 0.272 0.000 0.201 370 K C 1.167 177.824 176.600 0.094 0.000 1.049 370 K CA 1.205 57.542 56.287 0.084 0.000 0.978 370 K CB 0.033 32.583 32.500 0.084 0.000 0.842 370 K HN 0.510 nan 8.250 nan 0.000 0.474 371 N N -0.034 118.750 118.700 0.139 0.000 2.322 371 N HA 0.132 5.035 4.740 0.272 0.000 0.181 371 N C 0.506 176.124 175.510 0.181 0.000 1.088 371 N CA 0.223 53.364 53.050 0.152 0.000 0.885 371 N CB 0.648 39.253 38.487 0.197 0.000 1.013 371 N HN -0.059 nan 8.380 nan 0.000 0.472 372 L N -0.289 121.038 121.223 0.174 0.000 3.267 372 L HA 0.405 4.908 4.340 0.272 0.000 0.289 372 L C 0.498 177.426 176.870 0.096 0.000 1.260 372 L CA -0.352 54.580 54.840 0.153 0.000 1.034 372 L CB 0.683 42.839 42.059 0.162 0.000 1.413 372 L HN 0.116 nan 8.230 nan 0.000 0.594 373 G N 0.838 109.687 108.800 0.080 0.000 2.273 373 G HA2 -0.222 3.901 3.960 0.272 0.000 0.280 373 G HA3 -0.222 3.901 3.960 0.272 0.000 0.280 373 G C 0.840 175.771 174.900 0.052 0.000 1.047 373 G CA 0.411 45.546 45.100 0.058 0.000 0.869 373 G HN 0.829 nan 8.290 nan 0.000 0.502 374 A N -3.199 119.655 122.820 0.056 0.000 2.745 374 A HA 0.315 4.798 4.320 0.272 0.000 0.296 374 A C 1.238 178.848 177.584 0.043 0.000 1.500 374 A CA 2.203 54.268 52.037 0.047 0.000 0.766 374 A CB -1.484 17.538 19.000 0.037 0.000 1.030 374 A HN 2.653 nan 8.150 nan 0.000 0.489 375 A N -0.994 121.856 122.820 0.050 0.000 2.549 375 A HA 0.689 5.172 4.320 0.272 0.000 0.297 375 A C -0.118 177.502 177.584 0.060 0.000 1.061 375 A CA 0.031 52.098 52.037 0.049 0.000 0.690 375 A CB 1.227 20.254 19.000 0.045 0.000 1.287 375 A HN 1.415 nan 8.150 nan 0.000 0.402 376 V N 3.781 123.734 119.914 0.066 0.000 2.509 376 V HA 0.147 4.430 4.120 0.272 0.000 0.297 376 V C -1.719 174.447 176.094 0.120 0.000 1.014 376 V CA -0.261 62.097 62.300 0.097 0.000 1.127 376 V CB -0.039 31.853 31.823 0.115 0.000 0.925 376 V HN 0.769 nan 8.190 nan 0.000 0.480 377 P HA 0.094 nan 4.420 nan 0.000 0.271 377 P C -0.613 176.732 177.300 0.076 0.000 1.216 377 P CA -0.294 62.859 63.100 0.089 0.000 0.776 377 P CB 0.684 32.414 31.700 0.050 0.000 0.881 378 D N 3.874 124.272 120.400 -0.003 0.000 2.336 378 D HA 0.187 4.990 4.640 0.272 0.000 0.249 378 D C -1.870 174.328 176.300 -0.169 0.000 1.213 378 D CA -1.948 51.998 54.000 -0.089 0.000 0.870 378 D CB 0.010 40.774 40.800 -0.061 0.000 1.076 378 D HN 0.207 nan 8.370 nan 0.000 0.483 379 P HA 0.244 nan 4.420 nan 0.000 0.274 379 P C 0.230 177.294 177.300 -0.392 0.000 1.237 379 P CA -0.506 62.342 63.100 -0.420 0.000 0.793 379 P CB 1.338 32.596 31.700 -0.736 0.000 0.977 380 G N 0.438 108.997 108.800 -0.401 0.000 3.182 380 G HA2 0.160 4.283 3.960 0.272 0.000 0.167 380 G HA3 0.160 4.283 3.960 0.272 0.000 0.167 380 G C -0.589 174.040 174.900 -0.452 0.000 1.537 380 G CA -0.243 44.664 45.100 -0.322 0.000 1.046 380 G HN 0.589 nan 8.290 nan 0.000 0.580 381 E N -0.314 119.702 120.200 -0.307 0.000 2.259 381 E HA 0.338 4.851 4.350 0.272 0.000 0.281 381 E C -0.961 175.482 176.600 -0.261 0.000 1.027 381 E CA -0.473 55.787 56.400 -0.233 0.000 0.838 381 E CB 0.502 30.149 29.700 -0.090 0.000 1.066 381 E HN 0.137 nan 8.360 nan 0.000 0.401 382 F N 2.720 122.670 119.950 -0.001 0.000 2.427 382 F HA 0.112 4.802 4.527 0.272 0.000 0.352 382 F C 1.279 177.094 175.800 0.024 0.000 1.100 382 F CA -0.391 57.621 58.000 0.020 0.000 1.191 382 F CB 1.041 40.051 39.000 0.018 0.000 1.128 382 F HN 0.365 nan 8.300 nan 0.000 0.533 383 T N -1.585 113.095 114.554 0.211 0.000 2.824 383 T HA 0.145 4.658 4.350 0.272 0.000 0.277 383 T C 0.877 175.658 174.700 0.135 0.000 0.975 383 T CA -0.860 61.322 62.100 0.137 0.000 0.966 383 T CB 0.936 69.869 68.868 0.108 0.000 1.054 383 T HN 0.485 nan 8.240 nan 0.000 0.533 384 D N 0.287 120.743 120.400 0.093 0.000 2.218 384 D HA -0.068 4.735 4.640 0.272 0.000 0.204 384 D C 1.853 178.201 176.300 0.080 0.000 0.976 384 D CA 1.184 55.227 54.000 0.071 0.000 0.853 384 D CB -0.049 40.783 40.800 0.052 0.000 0.939 384 D HN 0.651 nan 8.370 nan 0.000 0.481 385 E N 0.567 120.838 120.200 0.119 0.000 2.112 385 E HA -0.083 4.430 4.350 0.272 0.000 0.190 385 E C 1.609 178.301 176.600 0.153 0.000 0.979 385 E CA 0.679 57.176 56.400 0.163 0.000 0.814 385 E CB -0.043 29.795 29.700 0.230 0.000 0.762 385 E HN 0.211 nan 8.360 nan 0.000 0.460 386 D N -0.089 120.429 120.400 0.196 0.000 2.097 386 D HA -0.120 4.683 4.640 0.272 0.000 0.195 386 D C 1.796 178.086 176.300 -0.017 0.000 0.989 386 D CA 1.577 55.648 54.000 0.119 0.000 0.827 386 D CB -0.614 40.404 40.800 0.362 0.000 0.966 386 D HN 0.142 nan 8.370 nan 0.000 0.456 387 T N 0.798 115.361 114.554 0.016 0.000 2.777 387 T HA -0.072 4.441 4.350 0.272 0.000 0.266 387 T C 2.050 176.711 174.700 -0.065 0.000 1.040 387 T CA 1.444 63.511 62.100 -0.055 0.000 1.141 387 T CB -0.299 68.560 68.868 -0.015 0.000 0.868 387 T HN 0.208 nan 8.240 nan 0.000 0.444 388 A N 1.064 123.864 122.820 -0.033 0.000 1.933 388 A HA 0.009 4.492 4.320 0.272 0.000 0.218 388 A C 2.227 179.773 177.584 -0.063 0.000 1.175 388 A CA 1.184 53.202 52.037 -0.031 0.000 0.628 388 A CB -0.678 18.323 19.000 0.002 0.000 0.814 388 A HN 0.413 nan 8.150 nan 0.000 0.444 389 L N -0.546 120.610 121.223 -0.113 0.000 2.072 389 L HA 0.020 4.523 4.340 0.272 0.000 0.205 389 L C 2.224 178.997 176.870 -0.161 0.000 1.079 389 L CA 1.479 56.218 54.840 -0.169 0.000 0.752 389 L CB -0.386 41.459 42.059 -0.357 0.000 0.906 389 L HN 0.365 nan 8.230 nan 0.000 0.436 390 L N -0.542 120.577 121.223 -0.173 0.000 2.093 390 L HA -0.142 4.361 4.340 0.272 0.000 0.208 390 L C 2.656 179.452 176.870 -0.124 0.000 1.085 390 L CA 1.075 55.818 54.840 -0.162 0.000 0.755 390 L CB -0.866 41.070 42.059 -0.205 0.000 0.904 390 L HN 0.369 nan 8.230 nan 0.000 0.435 391 A N -0.008 122.749 122.820 -0.105 0.000 1.930 391 A HA -0.138 4.345 4.320 0.272 0.000 0.217 391 A C 2.519 180.066 177.584 -0.063 0.000 1.175 391 A CA 1.612 53.603 52.037 -0.077 0.000 0.627 391 A CB -0.627 18.336 19.000 -0.061 0.000 0.815 391 A HN 0.388 nan 8.150 nan 0.000 0.443 392 A N -0.281 122.502 122.820 -0.061 0.000 1.930 392 A HA 0.217 4.700 4.320 0.272 0.000 0.217 392 A C 2.427 179.979 177.584 -0.052 0.000 1.175 392 A CA 1.878 53.887 52.037 -0.047 0.000 0.627 392 A CB -0.788 18.188 19.000 -0.040 0.000 0.815 392 A HN 0.974 nan 8.150 nan 0.000 0.443 393 A N -0.254 122.522 122.820 -0.074 0.000 1.929 393 A HA -0.082 4.401 4.320 0.272 0.000 0.216 393 A C 1.689 179.230 177.584 -0.071 0.000 1.176 393 A CA 1.560 53.551 52.037 -0.077 0.000 0.628 393 A CB -0.373 18.567 19.000 -0.100 0.000 0.816 393 A HN 0.413 nan 8.150 nan 0.000 0.444 394 D N 0.189 120.545 120.400 -0.074 0.000 2.224 394 D HA 0.022 4.825 4.640 0.272 0.000 0.205 394 D C 1.921 178.187 176.300 -0.057 0.000 0.965 394 D CA 1.232 55.192 54.000 -0.067 0.000 0.852 394 D CB -0.181 40.577 40.800 -0.071 0.000 0.947 394 D HN 0.431 nan 8.370 nan 0.000 0.494 395 A N 0.142 122.933 122.820 -0.049 0.000 2.206 395 A HA 0.052 4.535 4.320 0.272 0.000 0.211 395 A C 2.198 179.759 177.584 -0.038 0.000 1.158 395 A CA 0.135 52.147 52.037 -0.041 0.000 0.761 395 A CB -0.362 18.618 19.000 -0.032 0.000 0.801 395 A HN 0.157 nan 8.150 nan 0.000 0.473 396 L N -1.128 120.071 121.223 -0.039 0.000 2.027 396 L HA -0.154 4.349 4.340 0.272 0.000 0.206 396 L C 2.477 179.321 176.870 -0.044 0.000 1.074 396 L CA 1.069 55.894 54.840 -0.026 0.000 0.745 396 L CB -0.477 41.567 42.059 -0.024 0.000 0.898 396 L HN 0.469 nan 8.230 nan 0.000 0.433 397 L N 0.093 121.266 121.223 -0.083 0.000 2.043 397 L HA -0.263 4.240 4.340 0.272 0.000 0.212 397 L C 2.399 179.219 176.870 -0.083 0.000 1.075 397 L CA 1.889 56.648 54.840 -0.134 0.000 0.752 397 L CB -0.521 41.441 42.059 -0.162 0.000 0.891 397 L HN 0.245 nan 8.230 nan 0.000 0.432 398 E N -0.977 119.185 120.200 -0.064 0.000 2.072 398 E HA -0.205 4.308 4.350 0.272 0.000 0.191 398 E C 2.302 178.851 176.600 -0.084 0.000 0.985 398 E CA 1.067 57.433 56.400 -0.056 0.000 0.801 398 E CB -0.091 29.579 29.700 -0.049 0.000 0.750 398 E HN 0.503 nan 8.360 nan 0.000 0.452 399 R N 0.367 120.813 120.500 -0.089 0.000 2.073 399 R HA -0.109 4.394 4.340 0.272 0.000 0.234 399 R C 2.461 178.643 176.300 -0.197 0.000 1.134 399 R CA 1.193 57.198 56.100 -0.158 0.000 0.952 399 R CB -0.354 29.915 30.300 -0.053 0.000 0.850 399 R HN 0.039 nan 8.270 nan 0.000 0.433 400 V N 0.966 120.878 119.914 -0.005 0.000 2.427 400 V HA -0.239 4.045 4.120 0.272 0.000 0.248 400 V C 2.456 178.572 176.094 0.036 0.000 1.051 400 V CA 1.711 64.085 62.300 0.123 0.000 1.048 400 V CB -0.582 31.337 31.823 0.160 0.000 0.666 400 V HN 0.323 nan 8.190 nan 0.000 0.456 401 R N 0.239 120.747 120.500 0.014 0.000 2.083 401 R HA -0.228 4.275 4.340 0.272 0.000 0.237 401 R C 2.290 178.526 176.300 -0.107 0.000 1.137 401 R CA 2.201 58.298 56.100 -0.004 0.000 0.951 401 R CB -0.227 30.131 30.300 0.096 0.000 0.851 401 R HN 0.624 nan 8.270 nan 0.000 0.434 402 E N -0.935 119.176 120.200 -0.148 0.000 2.110 402 E HA -0.197 4.316 4.350 0.272 0.000 0.193 402 E C 2.036 178.521 176.600 -0.193 0.000 0.988 402 E CA 1.084 57.372 56.400 -0.187 0.000 0.804 402 E CB -0.121 29.427 29.700 -0.254 0.000 0.745 402 E HN 0.526 nan 8.360 nan 0.000 0.458 403 H N -0.472 118.527 119.070 -0.118 0.000 2.353 403 H HA -0.096 4.623 4.556 0.272 0.000 0.300 403 H C 1.913 177.052 175.328 -0.315 0.000 1.090 403 H CA 0.969 56.894 56.048 -0.205 0.000 1.327 403 H CB -0.395 29.234 29.762 -0.221 0.000 1.383 403 H HN 0.173 nan 8.280 nan 0.000 0.508 404 F N 1.234 120.969 119.950 -0.359 0.000 2.293 404 F HA -0.106 4.585 4.527 0.272 0.000 0.300 404 F C 1.923 177.479 175.800 -0.407 0.000 1.086 404 F CA 0.900 58.577 58.000 -0.539 0.000 1.375 404 F CB 0.142 38.479 39.000 -1.105 0.000 1.045 404 F HN 0.042 nan 8.300 nan 0.000 0.516 405 D N -0.567 119.744 120.400 -0.148 0.000 2.347 405 D HA -0.069 4.734 4.640 0.272 0.000 0.215 405 D C 2.434 178.667 176.300 -0.113 0.000 0.976 405 D CA 0.545 54.478 54.000 -0.112 0.000 0.884 405 D CB -0.103 40.657 40.800 -0.068 0.000 0.915 405 D HN 0.079 nan 8.370 nan 0.000 0.526 406 V N 1.634 121.458 119.914 -0.150 0.000 2.237 406 V HA -0.082 4.201 4.120 0.272 0.000 0.245 406 V C -1.599 174.309 176.094 -0.309 0.000 1.046 406 V CA 1.238 63.454 62.300 -0.141 0.000 1.007 406 V CB -1.370 30.398 31.823 -0.091 0.000 0.638 406 V HN 0.213 nan 8.190 nan 0.000 0.445 407 P HA 0.453 nan 4.420 nan 0.000 0.286 407 P C -1.050 176.006 177.300 -0.408 0.000 1.261 407 P CA -0.158 62.641 63.100 -0.503 0.000 0.821 407 P CB 1.670 33.029 31.700 -0.568 0.000 1.013 408 A N 2.897 125.476 122.820 -0.402 0.000 3.409 408 A HA 0.316 4.799 4.320 0.272 0.000 0.282 408 A C 0.886 178.127 177.584 -0.571 0.000 1.064 408 A CA -0.350 51.507 52.037 -0.299 0.000 0.889 408 A CB -0.351 18.509 19.000 -0.234 0.000 1.251 408 A HN 0.274 nan 8.150 nan 0.000 0.538 409 M N 0.906 120.104 119.600 -0.671 0.000 2.202 409 M HA -0.137 4.506 4.480 0.272 0.000 0.262 409 M C 2.202 178.231 176.300 -0.451 0.000 1.063 409 M CA 2.141 56.975 55.300 -0.778 0.000 1.097 409 M CB -0.741 31.381 32.600 -0.796 0.000 1.382 409 M HN 0.849 nan 8.290 nan 0.000 0.413 410 H N -0.333 118.523 119.070 -0.356 0.000 2.353 410 H HA -0.092 4.627 4.556 0.272 0.000 0.300 410 H C 1.895 177.059 175.328 -0.274 0.000 1.090 410 H CA 1.561 57.440 56.048 -0.281 0.000 1.327 410 H CB -1.052 28.586 29.762 -0.207 0.000 1.383 410 H HN 0.402 nan 8.280 nan 0.000 0.508 411 L N 0.565 121.184 121.223 -1.007 0.000 2.217 411 L HA 0.014 4.517 4.340 0.272 0.000 0.211 411 L C 3.134 179.593 176.870 -0.684 0.000 1.107 411 L CA 0.727 55.038 54.840 -0.882 0.000 0.783 411 L CB -0.447 40.875 42.059 -1.228 0.000 0.919 411 L HN 0.354 nan 8.230 nan 0.000 0.442 412 A N 0.344 122.863 122.820 -0.502 0.000 1.898 412 A HA -0.124 4.359 4.320 0.272 0.000 0.216 412 A C 2.240 179.853 177.584 0.048 0.000 1.181 412 A CA 1.266 53.257 52.037 -0.077 0.000 0.620 412 A CB -0.564 18.464 19.000 0.047 0.000 0.819 412 A HN 0.334 nan 8.150 nan 0.000 0.442 413 L N -0.795 120.431 121.223 0.005 0.000 2.056 413 L HA -0.173 4.330 4.340 0.272 0.000 0.207 413 L C 2.560 179.547 176.870 0.195 0.000 1.078 413 L CA 1.475 56.410 54.840 0.159 0.000 0.749 413 L CB -0.554 41.507 42.059 0.003 0.000 0.901 413 L HN 0.446 nan 8.230 nan 0.000 0.433 414 E N 0.138 120.351 120.200 0.022 0.000 2.110 414 E HA -0.227 4.286 4.350 0.272 0.000 0.193 414 E C 2.290 178.956 176.600 0.110 0.000 0.988 414 E CA 1.154 57.583 56.400 0.048 0.000 0.804 414 E CB -0.133 29.538 29.700 -0.049 0.000 0.745 414 E HN 0.510 nan 8.360 nan 0.000 0.458 415 A N 0.916 123.780 122.820 0.073 0.000 1.898 415 A HA -0.139 4.344 4.320 0.272 0.000 0.216 415 A C 2.128 179.786 177.584 0.123 0.000 1.181 415 A CA 0.929 53.024 52.037 0.096 0.000 0.620 415 A CB -0.441 18.627 19.000 0.113 0.000 0.819 415 A HN 0.122 nan 8.150 nan 0.000 0.442 416 I N -2.082 118.594 120.570 0.178 0.000 2.202 416 I HA -0.261 4.072 4.170 0.272 0.000 0.242 416 I C 2.483 178.658 176.117 0.097 0.000 1.091 416 I CA 1.026 62.409 61.300 0.139 0.000 1.368 416 I CB -0.288 37.832 38.000 0.200 0.000 1.058 416 I HN 0.528 nan 8.210 nan 0.000 0.410 417 W N 0.481 121.795 121.300 0.023 0.000 2.465 417 W HA -0.149 4.674 4.660 0.272 0.000 0.268 417 W C 2.885 179.411 176.519 0.012 0.000 1.242 417 W CA 1.176 58.530 57.345 0.015 0.000 1.248 417 W CB -0.217 29.267 29.460 0.039 0.000 1.118 417 W HN 0.175 nan 8.180 nan 0.000 0.587 418 S N 0.033 115.846 115.700 0.188 0.000 2.383 418 S HA -0.139 4.494 4.470 0.272 0.000 0.227 418 S C 1.748 176.376 174.600 0.046 0.000 1.026 418 S CA 1.454 59.718 58.200 0.106 0.000 0.981 418 S CB -0.362 62.890 63.200 0.086 0.000 0.818 418 S HN -0.033 nan 8.310 nan 0.000 0.472 419 V N 1.959 121.880 119.914 0.011 0.000 2.379 419 V HA -0.052 4.231 4.120 0.272 0.000 0.245 419 V C 2.353 178.402 176.094 -0.076 0.000 1.044 419 V CA 1.470 63.749 62.300 -0.034 0.000 1.036 419 V CB -0.649 31.143 31.823 -0.051 0.000 0.664 419 V HN 0.453 nan 8.190 nan 0.000 0.453 420 L N 0.525 121.658 121.223 -0.150 0.000 2.079 420 L HA -0.112 4.391 4.340 0.272 0.000 0.210 420 L C 2.644 179.448 176.870 -0.110 0.000 1.081 420 L CA 1.768 56.468 54.840 -0.232 0.000 0.752 420 L CB -1.152 40.580 42.059 -0.546 0.000 0.896 420 L HN 0.475 nan 8.230 nan 0.000 0.433 421 G N -0.399 108.382 108.800 -0.032 0.000 2.418 421 G HA2 -0.263 3.860 3.960 0.272 0.000 0.217 421 G HA3 -0.263 3.860 3.960 0.272 0.000 0.217 421 G C 1.762 176.694 174.900 0.052 0.000 1.158 421 G CA 0.813 45.936 45.100 0.038 0.000 0.771 421 G HN 0.474 nan 8.290 nan 0.000 0.545 422 A N 1.000 123.845 122.820 0.041 0.000 1.972 422 A HA 0.318 4.801 4.320 0.272 0.000 0.219 422 A C 2.764 180.405 177.584 0.094 0.000 1.169 422 A CA 2.109 54.182 52.037 0.060 0.000 0.635 422 A CB -0.618 18.399 19.000 0.028 0.000 0.810 422 A HN 0.758 nan 8.150 nan 0.000 0.446 423 A N 0.007 122.858 122.820 0.051 0.000 1.969 423 A HA -0.140 4.343 4.320 0.272 0.000 0.218 423 A C 1.963 179.669 177.584 0.203 0.000 1.169 423 A CA 1.474 53.569 52.037 0.097 0.000 0.635 423 A CB -0.500 18.494 19.000 -0.010 0.000 0.810 423 A HN 0.549 nan 8.150 nan 0.000 0.445 424 N N -0.203 118.571 118.700 0.123 0.000 2.171 424 N HA -0.091 4.812 4.740 0.272 0.000 0.184 424 N C 1.875 177.519 175.510 0.224 0.000 1.021 424 N CA 1.052 54.191 53.050 0.149 0.000 0.854 424 N CB -0.297 38.234 38.487 0.073 0.000 0.994 424 N HN 0.497 nan 8.380 nan 0.000 0.426 425 R N -0.251 120.362 120.500 0.188 0.000 2.092 425 R HA -0.121 4.382 4.340 0.272 0.000 0.231 425 R C 2.067 178.491 176.300 0.207 0.000 1.119 425 R CA 0.838 57.044 56.100 0.177 0.000 0.970 425 R CB -0.415 29.967 30.300 0.136 0.000 0.864 425 R HN 0.335 nan 8.270 nan 0.000 0.440 426 Y N 0.493 120.864 120.300 0.118 0.000 2.145 426 Y HA -0.242 4.471 4.550 0.272 0.000 0.286 426 Y C 1.992 177.973 175.900 0.135 0.000 1.145 426 Y CA 1.406 59.569 58.100 0.106 0.000 1.148 426 Y CB -0.456 38.063 38.460 0.098 0.000 0.981 426 Y HN -0.057 nan 8.280 nan 0.000 0.507 427 F N 0.347 120.343 119.950 0.076 0.000 2.171 427 F HA -0.206 4.484 4.527 0.272 0.000 0.300 427 F C 2.422 178.243 175.800 0.034 0.000 1.090 427 F CA 2.020 60.030 58.000 0.018 0.000 1.293 427 F CB -0.438 38.655 39.000 0.154 0.000 1.013 427 F HN 0.029 nan 8.300 nan 0.000 0.486 428 S N -0.188 115.671 115.700 0.265 0.000 2.414 428 S HA -0.022 4.611 4.470 0.272 0.000 0.227 428 S C 2.215 176.834 174.600 0.032 0.000 1.022 428 S CA 0.758 59.120 58.200 0.270 0.000 0.958 428 S CB -0.515 62.858 63.200 0.289 0.000 0.797 428 S HN 0.454 nan 8.310 nan 0.000 0.493 429 A N 1.182 123.973 122.820 -0.049 0.000 1.968 429 A HA -0.021 4.462 4.320 0.272 0.000 0.217 429 A C 2.078 179.514 177.584 -0.248 0.000 1.169 429 A CA 0.817 52.789 52.037 -0.108 0.000 0.638 429 A CB -0.280 18.686 19.000 -0.057 0.000 0.812 429 A HN 0.311 nan 8.150 nan 0.000 0.446 430 Q N -0.422 119.137 119.800 -0.401 0.000 2.311 430 Q HA -0.025 4.478 4.340 0.272 0.000 0.203 430 Q C -0.485 175.188 176.000 -0.544 0.000 0.954 430 Q CA 0.577 56.095 55.803 -0.476 0.000 0.885 430 Q CB -0.155 28.194 28.738 -0.648 0.000 0.963 430 Q HN 0.766 nan 8.270 nan 0.000 0.471 431 E N 0.371 120.108 120.200 -0.772 0.000 2.273 431 E HA -0.180 4.333 4.350 0.272 0.000 0.177 431 E C -1.933 174.047 176.600 -1.033 0.000 1.511 431 E CA 0.158 55.762 56.400 -1.327 0.000 0.675 431 E CB -0.484 28.602 29.700 -1.023 0.000 1.094 431 E HN 0.323 nan 8.360 nan 0.000 0.348 432 P HA -0.163 nan 4.420 nan 0.000 0.223 432 P C 1.159 178.450 177.300 -0.015 0.000 1.151 432 P CA 1.244 64.217 63.100 -0.212 0.000 0.787 432 P CB -0.243 31.328 31.700 -0.214 0.000 0.788 433 W N -0.126 121.167 121.300 -0.011 0.000 2.465 433 W HA 0.029 4.853 4.660 0.272 0.000 0.268 433 W C 1.322 177.805 176.519 -0.059 0.000 1.242 433 W CA 0.330 57.672 57.345 -0.005 0.000 1.248 433 W CB -1.701 27.773 29.460 0.023 0.000 1.118 433 W HN -0.311 nan 8.180 nan 0.000 0.587 434 V N 1.646 121.320 119.914 -0.401 0.000 2.599 434 V HA -0.148 4.135 4.120 0.272 0.000 0.245 434 V C 2.373 178.337 176.094 -0.216 0.000 1.046 434 V CA 1.203 63.350 62.300 -0.255 0.000 1.065 434 V CB -0.689 30.926 31.823 -0.346 0.000 0.703 434 V HN 0.237 nan 8.190 nan 0.000 0.464 435 L N 0.809 121.883 121.223 -0.248 0.000 2.141 435 L HA -0.131 4.372 4.340 0.272 0.000 0.209 435 L C 2.790 179.455 176.870 -0.343 0.000 1.094 435 L CA 1.636 56.358 54.840 -0.197 0.000 0.763 435 L CB -0.616 41.408 42.059 -0.057 0.000 0.908 435 L HN 0.424 nan 8.230 nan 0.000 0.437 436 R N 0.425 120.573 120.500 -0.588 0.000 2.189 436 R HA -0.129 4.374 4.340 0.272 0.000 0.223 436 R C 1.724 177.789 176.300 -0.393 0.000 1.092 436 R CA 1.081 56.666 56.100 -0.859 0.000 0.989 436 R CB -0.300 29.406 30.300 -0.991 0.000 0.876 436 R HN 0.289 nan 8.270 nan 0.000 0.457 437 K N 0.847 121.105 120.400 -0.236 0.000 2.352 437 K HA 0.112 4.595 4.320 0.272 0.000 0.194 437 K C 0.418 176.951 176.600 -0.112 0.000 1.038 437 K CA 0.053 56.260 56.287 -0.135 0.000 1.023 437 K CB 0.621 33.076 32.500 -0.074 0.000 0.840 437 K HN 0.032 nan 8.250 nan 0.000 0.519 438 S N 1.593 117.216 115.700 -0.128 0.000 2.549 438 S HA -0.034 4.599 4.470 0.272 0.000 0.283 438 S C 0.597 175.149 174.600 -0.080 0.000 1.320 438 S CA -0.404 57.739 58.200 -0.095 0.000 1.058 438 S CB 0.515 63.657 63.200 -0.097 0.000 0.882 438 S HN 0.114 nan 8.310 nan 0.000 0.498 439 D N 2.885 123.250 120.400 -0.058 0.000 2.234 439 D HA 0.078 4.881 4.640 0.272 0.000 0.205 439 D C 0.945 177.220 176.300 -0.041 0.000 0.962 439 D CA 0.598 54.570 54.000 -0.046 0.000 0.855 439 D CB -0.316 40.462 40.800 -0.036 0.000 0.951 439 D HN 0.686 nan 8.370 nan 0.000 0.500 440 A N 0.752 123.547 122.820 -0.042 0.000 2.531 440 A HA 0.323 4.806 4.320 0.272 0.000 0.236 440 A C 1.442 179.006 177.584 -0.033 0.000 1.062 440 A CA 0.529 52.544 52.037 -0.035 0.000 0.760 440 A CB 0.613 19.591 19.000 -0.036 0.000 0.995 440 A HN 0.163 nan 8.150 nan 0.000 0.501 441 A N 1.496 124.300 122.820 -0.026 0.000 1.968 441 A HA -0.088 4.395 4.320 0.272 0.000 0.217 441 A C 1.828 179.400 177.584 -0.020 0.000 1.169 441 A CA 1.552 53.576 52.037 -0.021 0.000 0.638 441 A CB -0.563 18.426 19.000 -0.019 0.000 0.812 441 A HN 0.992 nan 8.150 nan 0.000 0.446 442 E N -0.240 119.946 120.200 -0.024 0.000 2.150 442 E HA -0.199 4.314 4.350 0.272 0.000 0.193 442 E C 0.885 177.471 176.600 -0.023 0.000 0.985 442 E CA 1.250 57.635 56.400 -0.025 0.000 0.814 442 E CB -0.363 29.320 29.700 -0.028 0.000 0.752 442 E HN 0.452 nan 8.360 nan 0.000 0.466 443 D N 0.690 121.074 120.400 -0.027 0.000 2.183 443 D HA -0.099 4.704 4.640 0.272 0.000 0.203 443 D C 2.049 178.354 176.300 0.008 0.000 0.969 443 D CA 0.728 54.711 54.000 -0.028 0.000 0.842 443 D CB -0.050 40.718 40.800 -0.055 0.000 0.957 443 D HN 0.197 nan 8.370 nan 0.000 0.484 444 Q N 0.416 120.218 119.800 0.004 0.000 2.172 444 Q HA -0.111 4.392 4.340 0.272 0.000 0.200 444 Q C 2.032 178.092 176.000 0.101 0.000 0.964 444 Q CA 0.740 56.570 55.803 0.045 0.000 0.855 444 Q CB -0.061 28.681 28.738 0.006 0.000 0.918 444 Q HN 0.465 nan 8.270 nan 0.000 0.444 445 Q N 0.233 120.057 119.800 0.038 0.000 2.123 445 Q HA -0.140 4.363 4.340 0.272 0.000 0.199 445 Q C 2.016 178.016 176.000 -0.000 0.000 0.966 445 Q CA 0.871 56.679 55.803 0.009 0.000 0.845 445 Q CB 0.134 28.855 28.738 -0.028 0.000 0.907 445 Q HN 0.023 nan 8.270 nan 0.000 0.439 446 R N -0.085 120.419 120.500 0.007 0.000 2.096 446 R HA -0.156 4.347 4.340 0.272 0.000 0.235 446 R C 1.863 178.177 176.300 0.023 0.000 1.127 446 R CA 1.527 57.622 56.100 -0.008 0.000 0.968 446 R CB -0.762 29.526 30.300 -0.021 0.000 0.861 446 R HN 0.358 nan 8.270 nan 0.000 0.440 447 F N 0.815 120.718 119.950 -0.078 0.000 2.126 447 F HA -0.142 4.548 4.527 0.272 0.000 0.299 447 F C 1.916 177.707 175.800 -0.016 0.000 1.096 447 F CA 1.685 59.644 58.000 -0.068 0.000 1.255 447 F CB -0.123 38.839 39.000 -0.062 0.000 0.997 447 F HN -0.047 nan 8.300 nan 0.000 0.479 448 R N -0.591 119.871 120.500 -0.063 0.000 2.092 448 R HA -0.101 4.402 4.340 0.272 0.000 0.231 448 R C 2.086 178.332 176.300 -0.091 0.000 1.119 448 R CA 1.833 57.860 56.100 -0.122 0.000 0.970 448 R CB -0.752 29.539 30.300 -0.016 0.000 0.864 448 R HN 0.292 nan 8.270 nan 0.000 0.440 449 T N 0.554 115.060 114.554 -0.079 0.000 2.737 449 T HA -0.075 4.438 4.350 0.272 0.000 0.265 449 T C 2.005 176.770 174.700 0.108 0.000 1.038 449 T CA 1.144 63.214 62.100 -0.049 0.000 1.144 449 T CB -0.170 68.609 68.868 -0.148 0.000 0.866 449 T HN -0.023 nan 8.240 nan 0.000 0.434 450 V N 1.864 121.809 119.914 0.051 0.000 2.332 450 V HA -0.117 4.167 4.120 0.272 0.000 0.248 450 V C 2.542 178.731 176.094 0.159 0.000 1.055 450 V CA 1.258 63.636 62.300 0.130 0.000 1.038 450 V CB -0.627 31.128 31.823 -0.113 0.000 0.651 450 V HN 0.384 nan 8.190 nan 0.000 0.450 451 L N -1.239 119.964 121.223 -0.033 0.000 2.093 451 L HA -0.160 4.343 4.340 0.272 0.000 0.208 451 L C 2.356 179.280 176.870 0.091 0.000 1.085 451 L CA 2.137 56.976 54.840 -0.003 0.000 0.755 451 L CB -1.193 40.726 42.059 -0.234 0.000 0.904 451 L HN 0.478 nan 8.230 nan 0.000 0.435 452 Y N 1.162 121.469 120.300 0.011 0.000 2.145 452 Y HA -0.263 4.451 4.550 0.272 0.000 0.286 452 Y C 2.624 178.589 175.900 0.109 0.000 1.145 452 Y CA 2.261 60.397 58.100 0.060 0.000 1.148 452 Y CB -0.210 38.291 38.460 0.068 0.000 0.981 452 Y HN 0.116 nan 8.280 nan 0.000 0.507 453 T N -0.688 114.046 114.554 0.299 0.000 2.788 453 T HA -0.174 4.339 4.350 0.272 0.000 0.268 453 T C 1.709 176.419 174.700 0.017 0.000 1.044 453 T CA 1.967 64.172 62.100 0.176 0.000 1.139 453 T CB -0.595 68.406 68.868 0.222 0.000 0.867 453 T HN 0.411 nan 8.240 nan 0.000 0.454 454 T N 2.486 117.119 114.554 0.132 0.000 2.737 454 T HA 0.086 4.599 4.350 0.272 0.000 0.265 454 T C 1.990 176.678 174.700 -0.020 0.000 1.038 454 T CA 0.805 62.978 62.100 0.121 0.000 1.144 454 T CB -0.419 68.632 68.868 0.304 0.000 0.866 454 T HN 0.257 nan 8.240 nan 0.000 0.434 455 L N 0.735 121.921 121.223 -0.062 0.000 2.141 455 L HA -0.065 4.438 4.340 0.272 0.000 0.209 455 L C 2.776 179.534 176.870 -0.187 0.000 1.094 455 L CA 1.189 55.956 54.840 -0.122 0.000 0.763 455 L CB -0.464 41.518 42.059 -0.128 0.000 0.908 455 L HN 0.260 nan 8.230 nan 0.000 0.437 456 E N 0.407 120.443 120.200 -0.273 0.000 2.072 456 E HA -0.148 4.365 4.350 0.272 0.000 0.191 456 E C 2.087 178.587 176.600 -0.167 0.000 0.985 456 E CA 1.229 57.469 56.400 -0.267 0.000 0.801 456 E CB -0.142 29.353 29.700 -0.342 0.000 0.750 456 E HN 0.160 nan 8.360 nan 0.000 0.452 457 V N 0.030 119.855 119.914 -0.148 0.000 2.295 457 V HA -0.248 4.035 4.120 0.272 0.000 0.246 457 V C 2.432 178.451 176.094 -0.126 0.000 1.049 457 V CA 1.647 63.869 62.300 -0.131 0.000 1.024 457 V CB -0.479 31.266 31.823 -0.130 0.000 0.648 457 V HN 0.208 nan 8.190 nan 0.000 0.447 458 V N -0.033 119.808 119.914 -0.122 0.000 2.332 458 V HA -0.287 3.996 4.120 0.272 0.000 0.248 458 V C 2.573 178.612 176.094 -0.092 0.000 1.055 458 V CA 2.417 64.647 62.300 -0.117 0.000 1.038 458 V CB -0.819 30.943 31.823 -0.102 0.000 0.651 458 V HN 0.501 nan 8.190 nan 0.000 0.450 459 R N -0.074 120.371 120.500 -0.091 0.000 2.073 459 R HA -0.143 4.360 4.340 0.272 0.000 0.234 459 R C 2.282 178.550 176.300 -0.053 0.000 1.134 459 R CA 1.938 57.996 56.100 -0.069 0.000 0.952 459 R CB -0.312 29.937 30.300 -0.085 0.000 0.850 459 R HN 0.473 nan 8.270 nan 0.000 0.433 460 I N 0.711 121.240 120.570 -0.069 0.000 2.179 460 I HA -0.240 4.093 4.170 0.272 0.000 0.242 460 I C 2.632 178.723 176.117 -0.043 0.000 1.088 460 I CA 1.327 62.594 61.300 -0.054 0.000 1.357 460 I CB -0.406 37.551 38.000 -0.072 0.000 1.051 460 I HN 0.275 nan 8.210 nan 0.000 0.409 461 A N 0.168 122.946 122.820 -0.071 0.000 1.902 461 A HA -0.206 4.277 4.320 0.272 0.000 0.217 461 A C 2.488 180.055 177.584 -0.028 0.000 1.181 461 A CA 2.284 54.274 52.037 -0.079 0.000 0.623 461 A CB -0.783 18.111 19.000 -0.176 0.000 0.818 461 A HN 0.399 nan 8.150 nan 0.000 0.443 462 S N -0.177 115.509 115.700 -0.022 0.000 2.382 462 S HA -0.080 4.553 4.470 0.272 0.000 0.228 462 S C 1.793 176.429 174.600 0.060 0.000 1.027 462 S CA 1.421 59.637 58.200 0.026 0.000 0.991 462 S CB -0.423 62.787 63.200 0.015 0.000 0.823 462 S HN 0.494 nan 8.310 nan 0.000 0.469 463 L N 0.736 121.992 121.223 0.055 0.000 2.093 463 L HA -0.022 4.481 4.340 0.272 0.000 0.208 463 L C 2.089 179.092 176.870 0.221 0.000 1.085 463 L CA 0.944 55.844 54.840 0.101 0.000 0.755 463 L CB -0.401 41.713 42.059 0.092 0.000 0.904 463 L HN 0.272 nan 8.230 nan 0.000 0.435 464 L N -0.869 120.447 121.223 0.155 0.000 2.240 464 L HA -0.129 4.374 4.340 0.272 0.000 0.211 464 L C 1.993 178.997 176.870 0.224 0.000 1.106 464 L CA 0.700 55.625 54.840 0.142 0.000 0.793 464 L CB -0.095 41.974 42.059 0.017 0.000 0.927 464 L HN 0.253 nan 8.230 nan 0.000 0.446 465 L N -1.070 120.275 121.223 0.203 0.000 2.591 465 L HA -0.008 4.496 4.340 0.272 0.000 0.228 465 L C 2.227 179.234 176.870 0.229 0.000 1.133 465 L CA 0.080 55.069 54.840 0.248 0.000 0.880 465 L CB -0.208 41.993 42.059 0.237 0.000 1.033 465 L HN 0.285 nan 8.230 nan 0.000 0.450 466 Q N 0.529 120.438 119.800 0.182 0.000 2.112 466 Q HA -0.209 4.294 4.340 0.272 0.000 0.206 466 Q C -0.504 175.572 176.000 0.127 0.000 0.987 466 Q CA 1.707 57.580 55.803 0.117 0.000 0.858 466 Q CB -0.925 27.828 28.738 0.026 0.000 0.905 466 Q HN 0.443 nan 8.270 nan 0.000 0.420 467 P HA -0.112 nan 4.420 nan 0.000 0.218 467 P C 1.182 178.616 177.300 0.223 0.000 1.149 467 P CA 1.064 64.276 63.100 0.187 0.000 0.817 467 P CB 0.109 31.960 31.700 0.252 0.000 0.785 468 V N -1.737 118.335 119.914 0.263 0.000 2.379 468 V HA 0.028 4.312 4.120 0.272 0.000 0.243 468 V C 1.436 177.670 176.094 0.233 0.000 1.035 468 V CA 1.446 63.899 62.300 0.254 0.000 1.035 468 V CB -0.644 31.364 31.823 0.308 0.000 0.673 468 V HN 0.073 nan 8.190 nan 0.000 0.457 469 M N 0.052 119.794 119.600 0.236 0.000 2.236 469 M HA 0.300 4.944 4.480 0.272 0.000 0.228 469 M C -2.241 174.155 176.300 0.161 0.000 0.906 469 M CA -1.402 54.032 55.300 0.223 0.000 0.761 469 M CB 2.003 34.786 32.600 0.304 0.000 1.439 469 M HN 0.019 nan 8.290 nan 0.000 0.394 470 P HA -0.161 nan 4.420 nan 0.000 0.214 470 P C 0.853 178.184 177.300 0.051 0.000 1.163 470 P CA 1.613 64.759 63.100 0.077 0.000 0.883 470 P CB 0.306 32.045 31.700 0.066 0.000 0.788 471 E N -0.883 119.344 120.200 0.045 0.000 2.072 471 E HA -0.063 4.450 4.350 0.272 0.000 0.190 471 E C 2.103 178.693 176.600 -0.018 0.000 0.982 471 E CA 1.037 57.443 56.400 0.010 0.000 0.803 471 E CB -0.358 29.346 29.700 0.006 0.000 0.755 471 E HN 0.145 nan 8.360 nan 0.000 0.453 472 S N 0.315 116.004 115.700 -0.017 0.000 2.383 472 S HA -0.132 4.501 4.470 0.272 0.000 0.227 472 S C 2.248 176.836 174.600 -0.020 0.000 1.026 472 S CA 1.609 59.739 58.200 -0.116 0.000 0.981 472 S CB -0.315 62.772 63.200 -0.189 0.000 0.818 472 S HN 0.477 nan 8.310 nan 0.000 0.472 473 T N 0.722 115.321 114.554 0.075 0.000 2.904 473 T HA 0.161 4.674 4.350 0.272 0.000 0.267 473 T C 1.938 176.656 174.700 0.030 0.000 1.059 473 T CA 0.894 63.044 62.100 0.084 0.000 1.137 473 T CB -0.451 68.481 68.868 0.107 0.000 0.879 473 T HN 0.307 nan 8.240 nan 0.000 0.467 474 A N 2.303 125.130 122.820 0.011 0.000 1.933 474 A HA -0.062 4.421 4.320 0.272 0.000 0.218 474 A C 2.431 180.004 177.584 -0.017 0.000 1.175 474 A CA 1.545 53.578 52.037 -0.007 0.000 0.628 474 A CB -0.544 18.449 19.000 -0.011 0.000 0.814 474 A HN 0.572 nan 8.150 nan 0.000 0.444 475 K N -1.112 119.269 120.400 -0.031 0.000 2.103 475 K HA -0.004 4.479 4.320 0.272 0.000 0.204 475 K C 1.809 178.390 176.600 -0.032 0.000 1.052 475 K CA 1.008 57.269 56.287 -0.043 0.000 0.945 475 K CB -0.260 32.194 32.500 -0.077 0.000 0.722 475 K HN 0.351 nan 8.250 nan 0.000 0.443 476 L N 1.320 122.531 121.223 -0.020 0.000 2.141 476 L HA -0.062 4.441 4.340 0.272 0.000 0.209 476 L C 1.755 178.625 176.870 0.001 0.000 1.094 476 L CA 1.437 56.280 54.840 0.004 0.000 0.763 476 L CB -0.257 41.833 42.059 0.053 0.000 0.908 476 L HN 0.112 nan 8.230 nan 0.000 0.437 477 L N -1.172 120.051 121.223 -0.001 0.000 2.240 477 L HA -0.113 4.390 4.340 0.272 0.000 0.211 477 L C 2.026 178.889 176.870 -0.011 0.000 1.106 477 L CA 0.525 55.361 54.840 -0.008 0.000 0.793 477 L CB -0.536 41.519 42.059 -0.008 0.000 0.927 477 L HN 0.193 nan 8.230 nan 0.000 0.446 478 D N 0.329 120.722 120.400 -0.013 0.000 2.117 478 D HA -0.140 4.663 4.640 0.272 0.000 0.197 478 D C 2.311 178.605 176.300 -0.009 0.000 0.987 478 D CA 1.251 55.243 54.000 -0.012 0.000 0.829 478 D CB -0.073 40.718 40.800 -0.015 0.000 0.961 478 D HN 0.256 nan 8.370 nan 0.000 0.460 479 L N -0.015 121.202 121.223 -0.010 0.000 2.291 479 L HA -0.025 4.478 4.340 0.272 0.000 0.214 479 L C 1.928 178.795 176.870 -0.005 0.000 1.120 479 L CA 0.360 55.196 54.840 -0.006 0.000 0.799 479 L CB -0.098 41.957 42.059 -0.006 0.000 0.925 479 L HN -0.000 nan 8.230 nan 0.000 0.446 480 L N -0.337 120.880 121.223 -0.010 0.000 2.592 480 L HA 0.199 4.702 4.340 0.272 0.000 0.227 480 L C 1.382 178.246 176.870 -0.011 0.000 1.127 480 L CA 0.299 55.130 54.840 -0.015 0.000 0.884 480 L CB -0.183 41.860 42.059 -0.026 0.000 1.065 480 L HN 0.398 nan 8.230 nan 0.000 0.457 481 G N 0.398 109.195 108.800 -0.005 0.000 2.179 481 G HA2 -0.354 3.769 3.960 0.272 0.000 0.257 481 G HA3 -0.354 3.769 3.960 0.272 0.000 0.257 481 G C 0.206 175.104 174.900 -0.003 0.000 1.010 481 G CA 0.171 45.271 45.100 -0.001 0.000 0.736 481 G HN 0.390 nan 8.290 nan 0.000 0.513 482 Q N 0.725 120.520 119.800 -0.009 0.000 2.296 482 Q HA 0.522 5.026 4.340 0.272 0.000 0.262 482 Q C -1.908 174.084 176.000 -0.012 0.000 0.981 482 Q CA -1.500 54.296 55.803 -0.012 0.000 0.905 482 Q CB 0.758 29.486 28.738 -0.016 0.000 1.186 482 Q HN 0.285 nan 8.270 nan 0.000 0.399 483 P HA 0.007 nan 4.420 nan 0.000 0.268 483 P C 0.044 177.332 177.300 -0.020 0.000 1.208 483 P CA -0.002 63.090 63.100 -0.013 0.000 0.777 483 P CB 0.722 32.415 31.700 -0.011 0.000 0.875 484 T N -0.942 113.600 114.554 -0.020 0.000 2.788 484 T HA -0.151 4.362 4.350 0.272 0.000 0.268 484 T C 1.272 175.953 174.700 -0.033 0.000 1.044 484 T CA 1.332 63.417 62.100 -0.026 0.000 1.139 484 T CB -0.466 68.388 68.868 -0.022 0.000 0.867 484 T HN 0.514 nan 8.240 nan 0.000 0.454 485 D N 1.061 121.444 120.400 -0.029 0.000 2.349 485 D HA -0.010 4.794 4.640 0.272 0.000 0.215 485 D C 0.487 176.763 176.300 -0.040 0.000 1.016 485 D CA 0.475 54.454 54.000 -0.034 0.000 0.870 485 D CB 0.225 41.010 40.800 -0.026 0.000 0.917 485 D HN 0.478 nan 8.370 nan 0.000 0.524 486 E N 0.350 120.529 120.200 -0.036 0.000 3.012 486 E HA 0.223 4.736 4.350 0.272 0.000 0.228 486 E C 0.457 177.030 176.600 -0.045 0.000 1.184 486 E CA -0.133 56.245 56.400 -0.037 0.000 1.407 486 E CB 0.681 30.367 29.700 -0.023 0.000 1.438 486 E HN 0.018 nan 8.360 nan 0.000 0.435 487 R N 0.336 120.795 120.500 -0.068 0.000 2.549 487 R HA 0.111 4.614 4.340 0.272 0.000 0.344 487 R C -0.220 175.986 176.300 -0.158 0.000 0.979 487 R CA -0.276 55.772 56.100 -0.086 0.000 1.140 487 R CB 0.748 31.002 30.300 -0.077 0.000 1.377 487 R HN 0.152 nan 8.270 nan 0.000 0.541 488 D N 0.114 120.411 120.400 -0.172 0.000 2.377 488 D HA 0.028 4.832 4.640 0.272 0.000 0.245 488 D C 0.989 177.177 176.300 -0.185 0.000 1.196 488 D CA 0.024 53.856 54.000 -0.280 0.000 0.962 488 D CB 0.537 41.214 40.800 -0.205 0.000 1.127 488 D HN -0.041 nan 8.370 nan 0.000 0.471 489 F N 0.170 120.014 119.950 -0.176 0.000 2.408 489 F HA -0.188 4.502 4.527 0.272 0.000 0.300 489 F C 2.558 178.283 175.800 -0.125 0.000 1.090 489 F CA 0.448 58.337 58.000 -0.185 0.000 1.427 489 F CB -0.026 38.807 39.000 -0.279 0.000 1.070 489 F HN 0.237 nan 8.300 nan 0.000 0.549 490 S N 0.408 116.139 115.700 0.051 0.000 2.447 490 S HA -0.126 4.507 4.470 0.272 0.000 0.233 490 S C 1.974 176.577 174.600 0.005 0.000 1.006 490 S CA 0.677 58.885 58.200 0.013 0.000 0.957 490 S CB -0.481 62.710 63.200 -0.016 0.000 0.773 490 S HN 0.269 nan 8.310 nan 0.000 0.507 491 A N 1.298 124.120 122.820 0.003 0.000 2.167 491 A HA 0.325 4.808 4.320 0.272 0.000 0.214 491 A C 1.964 179.550 177.584 0.002 0.000 1.151 491 A CA 0.467 52.502 52.037 -0.004 0.000 0.735 491 A CB -0.721 18.270 19.000 -0.015 0.000 0.802 491 A HN 0.592 nan 8.150 nan 0.000 0.467 492 I N -0.324 120.255 120.570 0.015 0.000 2.394 492 I HA -0.256 4.077 4.170 0.272 0.000 0.251 492 I C 2.823 178.930 176.117 -0.018 0.000 1.136 492 I CA 0.992 62.291 61.300 -0.001 0.000 1.425 492 I CB -0.216 37.781 38.000 -0.004 0.000 1.079 492 I HN 0.350 nan 8.210 nan 0.000 0.425 493 A N 0.425 123.237 122.820 -0.014 0.000 2.015 493 A HA -0.080 4.403 4.320 0.272 0.000 0.219 493 A C 0.947 178.523 177.584 -0.013 0.000 1.163 493 A CA 1.014 53.041 52.037 -0.018 0.000 0.646 493 A CB -0.494 18.497 19.000 -0.015 0.000 0.806 493 A HN 0.363 nan 8.150 nan 0.000 0.448 494 N N 1.614 120.310 118.700 -0.007 0.000 2.406 494 N HA 0.166 5.069 4.740 0.272 0.000 0.251 494 N C -0.318 175.197 175.510 0.008 0.000 1.069 494 N CA -0.083 52.969 53.050 0.003 0.000 0.947 494 N CB 0.577 39.066 38.487 0.004 0.000 1.111 494 N HN 0.234 nan 8.380 nan 0.000 0.497 495 R N 1.142 121.658 120.500 0.026 0.000 2.734 495 R HA 0.111 4.614 4.340 0.272 0.000 0.266 495 R C 0.669 177.008 176.300 0.065 0.000 1.044 495 R CA -0.367 55.764 56.100 0.052 0.000 1.128 495 R CB 0.918 31.295 30.300 0.129 0.000 1.010 495 R HN 0.604 nan 8.270 nan 0.000 0.461 496 I N 2.551 123.133 120.570 0.020 0.000 2.752 496 I HA -0.108 4.225 4.170 0.272 0.000 0.289 496 I C 0.139 176.353 176.117 0.161 0.000 1.197 496 I CA 0.529 61.838 61.300 0.014 0.000 1.432 496 I CB 0.345 38.268 38.000 -0.128 0.000 1.359 496 I HN 0.301 nan 8.210 nan 0.000 0.571 497 K N 8.639 129.110 120.400 0.118 0.000 2.349 497 K HA 0.294 4.777 4.320 0.272 0.000 0.288 497 K C -2.342 174.356 176.600 0.162 0.000 1.058 497 K CA -1.403 54.963 56.287 0.132 0.000 0.953 497 K CB 0.250 32.794 32.500 0.072 0.000 0.997 497 K HN 0.392 nan 8.250 nan 0.000 0.477 498 P HA -0.003 nan 4.420 nan 0.000 0.271 498 P C 0.622 177.970 177.300 0.079 0.000 1.216 498 P CA 0.465 63.649 63.100 0.140 0.000 0.771 498 P CB 0.871 32.601 31.700 0.050 0.000 0.864 499 G N 1.526 110.370 108.800 0.073 0.000 2.194 499 G HA2 -0.213 3.910 3.960 0.272 0.000 0.236 499 G HA3 -0.213 3.910 3.960 0.272 0.000 0.236 499 G C 0.262 175.189 174.900 0.045 0.000 0.987 499 G CA -0.076 45.053 45.100 0.049 0.000 0.635 499 G HN 0.580 nan 8.290 nan 0.000 0.520 500 T N 1.717 116.302 114.554 0.052 0.000 2.867 500 T HA 0.426 4.939 4.350 0.272 0.000 0.297 500 T C 0.717 175.437 174.700 0.033 0.000 0.989 500 T CA 0.950 63.074 62.100 0.039 0.000 1.159 500 T CB 1.456 70.347 68.868 0.038 0.000 0.928 500 T HN 0.550 nan 8.240 nan 0.000 0.538 501 S N 3.390 119.105 115.700 0.026 0.000 2.531 501 S HA 0.349 4.982 4.470 0.272 0.000 0.279 501 S C -0.206 174.405 174.600 0.019 0.000 1.305 501 S CA -0.737 57.477 58.200 0.023 0.000 1.058 501 S CB -0.250 62.961 63.200 0.018 0.000 0.899 501 S HN 0.470 nan 8.310 nan 0.000 0.493 502 L N 6.615 127.851 121.223 0.021 0.000 2.322 502 L HA 0.497 5.000 4.340 0.272 0.000 0.281 502 L C -2.104 174.775 176.870 0.016 0.000 1.014 502 L CA -2.227 52.623 54.840 0.017 0.000 0.815 502 L CB 1.499 43.570 42.059 0.020 0.000 1.247 502 L HN 0.481 nan 8.230 nan 0.000 0.421 503 P HA 0.147 nan 4.420 nan 0.000 0.272 503 P C -0.557 176.750 177.300 0.011 0.000 1.240 503 P CA -0.537 62.568 63.100 0.009 0.000 0.791 503 P CB 0.566 32.268 31.700 0.003 0.000 0.978 504 A N 2.573 125.400 122.820 0.011 0.000 2.537 504 A HA 0.270 4.753 4.320 0.272 0.000 0.260 504 A C -1.720 175.870 177.584 0.009 0.000 1.082 504 A CA -0.557 51.487 52.037 0.013 0.000 0.765 504 A CB -1.379 17.628 19.000 0.011 0.000 1.019 504 A HN 0.391 nan 8.150 nan 0.000 0.507 505 P HA 0.435 nan 4.420 nan 0.000 0.278 505 P C -0.516 176.789 177.300 0.008 0.000 1.238 505 P CA -0.202 62.904 63.100 0.010 0.000 0.794 505 P CB 1.399 33.109 31.700 0.017 0.000 0.955 506 S N -0.210 115.491 115.700 0.001 0.000 2.570 506 S HA 0.644 5.277 4.470 0.272 0.000 0.270 506 S C -0.010 174.587 174.600 -0.004 0.000 1.149 506 S CA -0.847 57.353 58.200 -0.000 0.000 0.837 506 S CB 0.939 64.135 63.200 -0.006 0.000 1.124 506 S HN 0.576 nan 8.310 nan 0.000 0.465 507 G N 0.257 109.059 108.800 0.004 0.000 2.353 507 G HA2 0.423 4.546 3.960 0.272 0.000 0.239 507 G HA3 0.423 4.546 3.960 0.272 0.000 0.239 507 G C 0.268 175.150 174.900 -0.030 0.000 1.295 507 G CA -0.416 44.692 45.100 0.013 0.000 0.884 507 G HN 0.763 nan 8.290 nan 0.000 0.537 508 I N 0.657 121.189 120.570 -0.063 0.000 3.883 508 I HA 0.221 4.554 4.170 0.272 0.000 0.305 508 I C -0.101 175.758 176.117 -0.429 0.000 1.247 508 I CA 0.053 61.187 61.300 -0.276 0.000 1.350 508 I CB 0.299 38.052 38.000 -0.411 0.000 1.194 508 I HN 0.286 nan 8.210 nan 0.000 0.441 509 F N 4.154 124.122 119.950 0.029 0.000 2.310 509 F HA 0.377 5.067 4.527 0.272 0.000 0.365 509 F C -2.200 173.632 175.800 0.053 0.000 1.080 509 F CA -2.433 55.594 58.000 0.045 0.000 1.187 509 F CB 0.148 39.172 39.000 0.040 0.000 1.465 509 F HN -0.162 nan 8.300 nan 0.000 0.496 510 P HA 0.157 nan 4.420 nan 0.000 0.275 510 P C -0.219 177.184 177.300 0.171 0.000 1.228 510 P CA -0.581 62.600 63.100 0.135 0.000 0.786 510 P CB 1.130 32.884 31.700 0.090 0.000 0.927 511 R N 1.587 122.170 120.500 0.138 0.000 2.594 511 R HA 0.155 4.659 4.340 0.272 0.000 0.272 511 R C -0.184 176.226 176.300 0.183 0.000 1.074 511 R CA -0.192 56.000 56.100 0.153 0.000 1.105 511 R CB 0.103 30.464 30.300 0.102 0.000 1.008 511 R HN 0.481 nan 8.270 nan 0.000 0.472 512 Y N 0.000 120.363 120.300 0.104 0.000 2.660 512 Y HA 0.000 4.713 4.550 0.272 0.000 0.201 512 Y CA 0.000 58.164 58.100 0.107 0.000 1.940 512 Y CB 0.000 38.578 38.460 0.197 0.000 1.050 512 Y HN 0.000 nan 8.280 nan 0.000 0.758