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 3q1k_1_C DATA FIRST_RESID 2 DATA SEQUENCE AKLRVGIVFG GKSAEHEVSL QSAKNIVDAI DKTRFDVVLL GIDKAGQWHV DATA SEQUENCE NDAENYLQNA DDPAHIALRP SAISLAQVPG KHQHQLINAQ NGQPLPTVDV DATA SEQUENCE IFPIVHGTLG EDGSLQGXLR VANLPFVGSD VLSSAACXDK DVAKRLLRDA DATA SEQUENCE GLNIAPFITL TRTNRHAFSF AEVESRLGLP LFVKPANQGS SVGVSKVANE DATA SEQUENCE AQYQQAVALA FEFDHKVVVE QGIKGREIEC AVLGNDNPQA STCGEIVLXX DATA SEQUENCE XXXXXXXXXX XXXXXXVVVP AQIPSEVNDK IRAIAIQAYQ TLGCAGXARV DATA SEQUENCE DVFLTADNEV VINEINTLPG FTNISXYPKL WQASGLGYTD LISRLIELAL DATA SEQUENCE ERHTANNALK TT 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 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.575 177.584 -0.015 0.000 1.274 2 A CA 0.000 52.030 52.037 -0.011 0.000 0.836 2 A CB 0.000 18.994 19.000 -0.010 0.000 0.831 3 K N 0.360 120.753 120.400 -0.012 0.000 2.295 3 K HA 0.482 4.802 4.320 -0.000 0.000 0.270 3 K C -0.292 176.329 176.600 0.035 0.000 1.011 3 K CA -0.149 56.131 56.287 -0.011 0.000 0.953 3 K CB 0.930 33.426 32.500 -0.008 0.000 0.956 3 K HN 0.527 nan 8.250 nan 0.000 0.477 4 L N 3.740 125.015 121.223 0.087 0.000 2.360 4 L HA 0.131 4.471 4.340 -0.000 0.000 0.276 4 L C 0.606 177.574 176.870 0.163 0.000 1.121 4 L CA -0.141 54.791 54.840 0.154 0.000 0.845 4 L CB 0.378 42.604 42.059 0.278 0.000 1.143 4 L HN 0.328 nan 8.230 nan 0.000 0.452 5 R N 3.614 124.164 120.500 0.083 0.000 2.242 5 R HA 0.264 4.604 4.340 -0.000 0.000 0.334 5 R C -0.893 175.429 176.300 0.035 0.000 1.071 5 R CA -0.433 55.700 56.100 0.055 0.000 0.922 5 R CB 0.691 31.006 30.300 0.024 0.000 1.023 5 R HN 0.311 nan 8.270 nan 0.000 0.458 6 V N 2.604 122.531 119.914 0.022 0.000 2.364 6 V HA 0.278 4.398 4.120 -0.000 0.000 0.272 6 V C 0.858 176.937 176.094 -0.025 0.000 1.036 6 V CA -0.708 61.574 62.300 -0.031 0.000 0.880 6 V CB 1.582 33.334 31.823 -0.118 0.000 0.991 6 V HN 0.871 nan 8.190 nan 0.000 0.460 7 G N 6.075 114.876 108.800 0.001 0.000 2.393 7 G HA2 0.491 4.451 3.960 -0.000 0.000 0.311 7 G HA3 0.491 4.451 3.960 -0.000 0.000 0.311 7 G C -0.188 174.716 174.900 0.006 0.000 1.067 7 G CA -0.490 44.618 45.100 0.013 0.000 1.000 7 G HN 0.543 nan 8.290 nan 0.000 0.422 8 I N 3.234 123.772 120.570 -0.053 0.000 2.436 8 I HA 0.053 4.223 4.170 -0.000 0.000 0.289 8 I C 0.140 176.295 176.117 0.064 0.000 1.083 8 I CA -0.195 61.052 61.300 -0.089 0.000 1.372 8 I CB 1.016 38.825 38.000 -0.319 0.000 1.408 8 I HN -0.011 nan 8.210 nan 0.000 0.516 9 V N 8.985 128.909 119.914 0.016 0.000 2.350 9 V HA 0.474 4.594 4.120 -0.000 0.000 0.276 9 V C -0.108 175.965 176.094 -0.035 0.000 1.028 9 V CA -0.365 61.862 62.300 -0.120 0.000 0.860 9 V CB 0.762 32.384 31.823 -0.334 0.000 0.990 9 V HN 0.630 nan 8.190 nan 0.000 0.453 10 F N 2.409 122.158 119.950 -0.335 0.000 2.685 10 F HA 0.968 5.495 4.527 -0.000 0.000 0.315 10 F C 0.601 176.235 175.800 -0.276 0.000 1.126 10 F CA -0.022 57.812 58.000 -0.276 0.000 0.950 10 F CB 1.461 40.335 39.000 -0.210 0.000 1.360 10 F HN 0.895 nan 8.300 nan 0.000 0.469 11 G N 0.601 109.210 108.800 -0.318 0.000 2.728 11 G HA2 0.382 4.342 3.960 -0.000 0.000 0.269 11 G HA3 0.382 4.342 3.960 -0.000 0.000 0.269 11 G C 0.609 175.350 174.900 -0.264 0.000 1.334 11 G CA 0.560 45.302 45.100 -0.596 0.000 0.974 11 G HN 3.137 nan 8.290 nan 0.000 0.550 12 G N -0.794 107.970 108.800 -0.060 0.000 2.663 12 G HA2 0.311 4.271 3.960 -0.000 0.000 0.686 12 G HA3 0.311 4.271 3.960 -0.000 0.000 0.686 12 G C -0.274 174.740 174.900 0.190 0.000 1.288 12 G CA 0.662 45.782 45.100 0.034 0.000 0.836 12 G HN 1.360 nan 8.290 nan 0.000 0.584 13 K N 0.465 120.919 120.400 0.090 0.000 2.127 13 K HA 0.524 4.844 4.320 -0.000 0.000 0.261 13 K C 0.180 176.826 176.600 0.077 0.000 1.129 13 K CA 0.552 56.880 56.287 0.069 0.000 0.993 13 K CB -0.216 32.316 32.500 0.052 0.000 1.410 13 K HN 1.015 nan 8.250 nan 0.000 0.380 14 S N 1.463 117.223 115.700 0.100 0.000 2.595 14 S HA 0.380 4.850 4.470 -0.000 0.000 0.270 14 S C 0.094 174.761 174.600 0.112 0.000 1.145 14 S CA -0.166 58.095 58.200 0.102 0.000 0.825 14 S CB 1.000 64.268 63.200 0.115 0.000 1.107 14 S HN 0.430 nan 8.310 nan 0.000 0.461 15 A N 1.479 124.355 122.820 0.093 0.000 2.119 15 A HA 0.105 4.425 4.320 -0.000 0.000 0.217 15 A C 1.359 179.009 177.584 0.109 0.000 1.153 15 A CA 1.070 53.159 52.037 0.087 0.000 0.692 15 A CB -0.406 18.633 19.000 0.064 0.000 0.799 15 A HN 0.766 nan 8.150 nan 0.000 0.458 16 E N -0.805 119.471 120.200 0.127 0.000 2.502 16 E HA -0.089 4.261 4.350 -0.000 0.000 0.194 16 E C 1.225 177.929 176.600 0.173 0.000 1.062 16 E CA 0.583 57.069 56.400 0.144 0.000 0.867 16 E CB -0.530 29.280 29.700 0.183 0.000 0.888 16 E HN 0.884 nan 8.360 nan 0.000 0.510 17 H N 2.217 121.333 119.070 0.077 0.000 2.289 17 H HA -0.182 4.374 4.556 -0.000 0.000 0.294 17 H C 1.469 176.844 175.328 0.079 0.000 1.095 17 H CA 2.507 58.590 56.048 0.059 0.000 1.256 17 H CB 0.362 30.140 29.762 0.028 0.000 1.359 17 H HN 0.001 nan 8.280 nan 0.000 0.487 18 E N -0.540 119.778 120.200 0.197 0.000 2.204 18 E HA -0.069 4.281 4.350 -0.000 0.000 0.194 18 E C 2.413 179.065 176.600 0.087 0.000 0.989 18 E CA 0.814 57.294 56.400 0.133 0.000 0.824 18 E CB -0.056 29.731 29.700 0.146 0.000 0.756 18 E HN 0.317 nan 8.360 nan 0.000 0.477 19 V N -0.045 119.931 119.914 0.104 0.000 2.323 19 V HA -0.236 3.884 4.120 -0.000 0.000 0.244 19 V C 2.296 178.486 176.094 0.160 0.000 1.041 19 V CA 1.807 64.177 62.300 0.116 0.000 1.025 19 V CB -0.461 31.426 31.823 0.106 0.000 0.656 19 V HN 0.306 nan 8.190 nan 0.000 0.451 20 S N -0.310 115.498 115.700 0.180 0.000 2.380 20 S HA -0.214 4.256 4.470 -0.000 0.000 0.229 20 S C 1.895 176.560 174.600 0.108 0.000 1.043 20 S CA 1.938 60.211 58.200 0.121 0.000 1.038 20 S CB -0.373 62.817 63.200 -0.017 0.000 0.872 20 S HN 0.503 nan 8.310 nan 0.000 0.456 21 L N 0.712 121.979 121.223 0.072 0.000 2.083 21 L HA -0.139 4.201 4.340 -0.000 0.000 0.209 21 L C 2.845 179.773 176.870 0.098 0.000 1.083 21 L CA 1.351 56.276 54.840 0.141 0.000 0.752 21 L CB -0.644 41.463 42.059 0.080 0.000 0.899 21 L HN 0.402 nan 8.230 nan 0.000 0.433 22 Q N -0.348 119.499 119.800 0.079 0.000 2.084 22 Q HA -0.154 4.186 4.340 -0.000 0.000 0.202 22 Q C 2.470 178.514 176.000 0.073 0.000 0.978 22 Q CA 1.764 57.604 55.803 0.061 0.000 0.844 22 Q CB -0.127 28.646 28.738 0.059 0.000 0.898 22 Q HN 0.447 nan 8.270 nan 0.000 0.426 23 S N 1.167 116.935 115.700 0.113 0.000 2.353 23 S HA -0.222 4.248 4.470 -0.000 0.000 0.222 23 S C 2.148 176.770 174.600 0.037 0.000 1.035 23 S CA 1.128 59.417 58.200 0.149 0.000 1.025 23 S CB -0.483 62.846 63.200 0.214 0.000 0.902 23 S HN 0.522 nan 8.310 nan 0.000 0.440 24 A N 1.846 124.623 122.820 -0.072 0.000 1.884 24 A HA -0.257 4.063 4.320 -0.000 0.000 0.219 24 A C 2.058 179.549 177.584 -0.155 0.000 1.197 24 A CA 2.196 54.055 52.037 -0.296 0.000 0.637 24 A CB -0.702 17.898 19.000 -0.666 0.000 0.827 24 A HN 0.499 nan 8.150 nan 0.000 0.450 25 K N -0.782 119.613 120.400 -0.009 0.000 2.063 25 K HA -0.211 4.109 4.320 -0.000 0.000 0.208 25 K C 1.735 178.364 176.600 0.048 0.000 1.048 25 K CA 1.683 58.007 56.287 0.062 0.000 0.928 25 K CB -0.204 32.312 32.500 0.028 0.000 0.713 25 K HN 0.481 nan 8.250 nan 0.000 0.442 26 N N 1.002 119.741 118.700 0.064 0.000 2.106 26 N HA -0.110 4.630 4.740 -0.000 0.000 0.188 26 N C 1.881 177.544 175.510 0.255 0.000 1.029 26 N CA 1.267 54.386 53.050 0.114 0.000 0.848 26 N CB -0.267 38.270 38.487 0.083 0.000 1.007 26 N HN 0.218 nan 8.380 nan 0.000 0.423 27 I N 0.443 121.122 120.570 0.183 0.000 2.151 27 I HA -0.254 3.916 4.170 -0.000 0.000 0.243 27 I C 2.074 178.157 176.117 -0.057 0.000 1.080 27 I CA 0.987 62.287 61.300 -0.001 0.000 1.339 27 I CB -0.408 37.374 38.000 -0.362 0.000 1.039 27 I HN -0.066 nan 8.210 nan 0.000 0.409 28 V N 0.854 120.708 119.914 -0.101 0.000 2.343 28 V HA -0.289 3.831 4.120 -0.000 0.000 0.247 28 V C 1.974 178.069 176.094 0.002 0.000 1.051 28 V CA 2.042 64.286 62.300 -0.093 0.000 1.036 28 V CB -0.655 31.092 31.823 -0.127 0.000 0.654 28 V HN 0.419 nan 8.190 nan 0.000 0.451 29 D N 0.027 120.455 120.400 0.047 0.000 2.264 29 D HA -0.040 4.600 4.640 -0.000 0.000 0.208 29 D C 1.909 178.262 176.300 0.089 0.000 0.966 29 D CA 1.467 55.505 54.000 0.063 0.000 0.864 29 D CB 0.072 40.904 40.800 0.054 0.000 0.933 29 D HN 0.508 nan 8.370 nan 0.000 0.499 30 A N 0.233 123.137 122.820 0.142 0.000 2.108 30 A HA 0.178 4.498 4.320 -0.000 0.000 0.206 30 A C 1.176 178.844 177.584 0.140 0.000 1.212 30 A CA -0.393 51.764 52.037 0.200 0.000 0.843 30 A CB 0.137 19.421 19.000 0.473 0.000 0.902 30 A HN 0.185 nan 8.150 nan 0.000 0.477 31 I N 1.158 121.780 120.570 0.087 0.000 2.815 31 I HA -0.048 4.122 4.170 -0.000 0.000 0.291 31 I C -0.355 175.854 176.117 0.154 0.000 1.209 31 I CA -0.060 61.296 61.300 0.093 0.000 1.431 31 I CB 0.467 38.483 38.000 0.026 0.000 1.351 31 I HN 0.159 nan 8.210 nan 0.000 0.585 32 D N 7.778 128.321 120.400 0.238 0.000 2.346 32 D HA -0.017 4.623 4.640 -0.000 0.000 0.267 32 D C 0.713 177.080 176.300 0.112 0.000 1.320 32 D CA 0.123 54.215 54.000 0.153 0.000 0.951 32 D CB 0.701 41.560 40.800 0.099 0.000 1.079 32 D HN 0.401 nan 8.370 nan 0.000 0.509 33 K N 1.835 122.274 120.400 0.065 0.000 2.439 33 K HA -0.072 4.248 4.320 -0.000 0.000 0.197 33 K C 1.739 178.328 176.600 -0.019 0.000 1.041 33 K CA 0.669 56.980 56.287 0.039 0.000 0.970 33 K CB -0.234 32.285 32.500 0.031 0.000 0.773 33 K HN 0.528 nan 8.250 nan 0.000 0.479 34 T N -1.794 112.726 114.554 -0.058 0.000 3.023 34 T HA 0.017 4.367 4.350 -0.000 0.000 0.266 34 T C 1.889 176.480 174.700 -0.181 0.000 1.093 34 T CA 0.417 62.461 62.100 -0.092 0.000 1.129 34 T CB 0.149 68.971 68.868 -0.077 0.000 0.899 34 T HN 0.169 nan 8.240 nan 0.000 0.491 35 R N -0.704 119.591 120.500 -0.342 0.000 2.146 35 R HA 0.345 4.685 4.340 -0.000 0.000 0.206 35 R C -0.483 175.434 176.300 -0.639 0.000 1.049 35 R CA 0.283 55.986 56.100 -0.662 0.000 1.029 35 R CB 0.315 29.864 30.300 -1.251 0.000 0.949 35 R HN 0.353 nan 8.270 nan 0.000 0.471 36 F N 0.878 120.822 119.950 -0.010 0.000 2.507 36 F HA 0.316 4.843 4.527 -0.000 0.000 0.325 36 F C -0.344 175.445 175.800 -0.018 0.000 1.116 36 F CA -1.672 56.320 58.000 -0.013 0.000 0.930 36 F CB 1.288 40.281 39.000 -0.012 0.000 1.146 36 F HN -0.288 nan 8.300 nan 0.000 0.447 37 D N 2.189 122.686 120.400 0.162 0.000 2.249 37 D HA 0.282 4.922 4.640 -0.000 0.000 0.246 37 D C -0.604 175.735 176.300 0.064 0.000 1.114 37 D CA 0.002 54.052 54.000 0.083 0.000 0.854 37 D CB 2.138 42.968 40.800 0.050 0.000 1.132 37 D HN 0.384 nan 8.370 nan 0.000 0.461 38 V N 3.021 122.946 119.914 0.017 0.000 2.481 38 V HA 0.573 4.693 4.120 -0.000 0.000 0.286 38 V C -0.436 175.626 176.094 -0.054 0.000 1.042 38 V CA -0.491 61.785 62.300 -0.040 0.000 0.928 38 V CB 1.535 33.300 31.823 -0.097 0.000 0.986 38 V HN 0.282 nan 8.190 nan 0.000 0.462 39 V N 6.432 126.315 119.914 -0.051 0.000 2.604 39 V HA 0.644 4.764 4.120 -0.000 0.000 0.305 39 V C -0.736 175.329 176.094 -0.048 0.000 1.043 39 V CA -0.774 61.504 62.300 -0.036 0.000 0.888 39 V CB 1.664 33.491 31.823 0.007 0.000 0.995 39 V HN 0.905 nan 8.190 nan 0.000 0.429 40 L N 6.017 127.212 121.223 -0.047 0.000 2.257 40 L HA 0.466 4.806 4.340 -0.000 0.000 0.290 40 L C -0.855 176.116 176.870 0.169 0.000 1.044 40 L CA -0.622 54.231 54.840 0.022 0.000 0.810 40 L CB 1.478 43.457 42.059 -0.135 0.000 1.193 40 L HN 0.496 nan 8.230 nan 0.000 0.425 41 L N 4.253 125.600 121.223 0.208 0.000 2.360 41 L HA 0.407 4.747 4.340 -0.000 0.000 0.265 41 L C 0.697 177.423 176.870 -0.240 0.000 1.066 41 L CA -0.174 54.685 54.840 0.031 0.000 0.929 41 L CB 0.798 42.844 42.059 -0.022 0.000 1.306 41 L HN 0.513 nan 8.230 nan 0.000 0.434 42 G N 4.005 112.614 108.800 -0.318 0.000 2.355 42 G HA2 0.506 4.466 3.960 -0.000 0.000 0.276 42 G HA3 0.506 4.466 3.960 -0.000 0.000 0.276 42 G C -0.069 174.535 174.900 -0.492 0.000 1.198 42 G CA -0.344 44.284 45.100 -0.787 0.000 0.876 42 G HN 0.429 nan 8.290 nan 0.000 0.478 43 I N 2.817 123.016 120.570 -0.619 0.000 2.321 43 I HA 0.174 4.344 4.170 -0.000 0.000 0.291 43 I C -0.057 175.995 176.117 -0.109 0.000 0.998 43 I CA -0.958 60.118 61.300 -0.374 0.000 1.227 43 I CB 1.514 39.219 38.000 -0.492 0.000 1.368 43 I HN 0.593 nan 8.210 nan 0.000 0.466 44 D N 5.922 126.349 120.400 0.045 0.000 2.398 44 D HA 0.087 4.727 4.640 -0.000 0.000 0.247 44 D C 0.620 176.951 176.300 0.052 0.000 1.227 44 D CA -0.442 53.616 54.000 0.096 0.000 0.980 44 D CB 0.832 41.691 40.800 0.099 0.000 1.106 44 D HN 0.348 nan 8.370 nan 0.000 0.493 45 K N -0.561 119.782 120.400 -0.095 0.000 2.360 45 K HA -0.016 4.304 4.320 -0.000 0.000 0.201 45 K C 1.427 178.003 176.600 -0.041 0.000 1.046 45 K CA 1.119 57.310 56.287 -0.161 0.000 0.945 45 K CB -0.133 32.192 32.500 -0.291 0.000 0.750 45 K HN 0.495 nan 8.250 nan 0.000 0.464 46 A N 0.117 122.937 122.820 0.000 0.000 2.275 46 A HA 0.274 4.594 4.320 -0.000 0.000 0.212 46 A C 1.351 178.968 177.584 0.054 0.000 1.201 46 A CA 0.606 52.659 52.037 0.026 0.000 0.843 46 A CB -0.027 18.992 19.000 0.031 0.000 0.873 46 A HN 0.356 nan 8.150 nan 0.000 0.492 47 G N -1.164 107.678 108.800 0.071 0.000 2.175 47 G HA2 -0.231 3.728 3.960 -0.000 0.000 0.244 47 G HA3 -0.231 3.728 3.960 -0.000 0.000 0.244 47 G C 0.068 175.081 174.900 0.189 0.000 0.982 47 G CA 0.212 45.378 45.100 0.109 0.000 0.641 47 G HN 0.590 nan 8.290 nan 0.000 0.527 48 Q N -0.706 119.191 119.800 0.161 0.000 2.293 48 Q HA 0.483 4.823 4.340 -0.000 0.000 0.251 48 Q C -0.445 175.665 176.000 0.183 0.000 0.930 48 Q CA -0.518 55.379 55.803 0.156 0.000 0.893 48 Q CB 0.817 29.613 28.738 0.096 0.000 1.215 48 Q HN 0.338 nan 8.270 nan 0.000 0.425 49 W N 1.521 122.669 121.300 -0.254 0.000 2.417 49 W HA 0.350 5.010 4.660 0.000 0.000 0.317 49 W C -0.220 176.038 176.519 -0.436 0.000 1.121 49 W CA -0.248 56.963 57.345 -0.224 0.000 1.208 49 W CB 0.696 30.065 29.460 -0.153 0.000 1.253 49 W HN 0.635 nan 8.180 nan 0.000 0.533 50 H N -0.638 118.515 119.070 0.139 0.000 2.928 50 H HA 0.535 5.091 4.556 0.000 0.000 0.371 50 H C -0.828 174.545 175.328 0.076 0.000 1.186 50 H CA -1.066 55.038 56.048 0.095 0.000 1.134 50 H CB 1.410 31.203 29.762 0.051 0.000 1.824 50 H HN 0.023 nan 8.280 nan 0.000 0.554 51 V N 2.521 122.557 119.914 0.202 0.000 2.530 51 V HA 0.133 4.253 4.120 -0.000 0.000 0.282 51 V C 0.276 176.449 176.094 0.133 0.000 1.048 51 V CA -0.346 62.039 62.300 0.141 0.000 0.997 51 V CB 0.476 32.365 31.823 0.111 0.000 0.987 51 V HN 0.678 nan 8.190 nan 0.000 0.477 52 N N 2.337 121.110 118.700 0.121 0.000 2.459 52 N HA 0.326 5.066 4.740 -0.000 0.000 0.288 52 N C -1.106 174.458 175.510 0.091 0.000 1.186 52 N CA -0.568 52.563 53.050 0.134 0.000 0.917 52 N CB 2.052 40.671 38.487 0.220 0.000 1.219 52 N HN 0.687 nan 8.380 nan 0.000 0.525 53 D N 0.340 120.814 120.400 0.122 0.000 2.349 53 D HA 0.371 5.011 4.640 -0.000 0.000 0.232 53 D C 0.518 176.892 176.300 0.123 0.000 1.071 53 D CA -0.526 53.529 54.000 0.092 0.000 0.832 53 D CB 1.462 42.320 40.800 0.096 0.000 1.086 53 D HN 0.551 nan 8.370 nan 0.000 0.504 54 A N 3.948 126.770 122.820 0.003 0.000 2.024 54 A HA -0.195 4.125 4.320 -0.000 0.000 0.220 54 A C 1.840 179.557 177.584 0.223 0.000 1.164 54 A CA 1.475 53.506 52.037 -0.011 0.000 0.643 54 A CB -0.351 18.586 19.000 -0.104 0.000 0.806 54 A HN 0.690 nan 8.150 nan 0.000 0.451 55 E N -1.012 119.276 120.200 0.147 0.000 2.204 55 E HA -0.119 4.231 4.350 -0.000 0.000 0.194 55 E C 0.100 176.783 176.600 0.137 0.000 0.989 55 E CA 1.030 57.504 56.400 0.123 0.000 0.824 55 E CB 0.104 29.849 29.700 0.076 0.000 0.756 55 E HN 0.550 nan 8.360 nan 0.000 0.477 56 N N -1.275 117.536 118.700 0.185 0.000 2.969 56 N HA -0.008 4.732 4.740 -0.000 0.000 0.230 56 N C -1.140 174.482 175.510 0.186 0.000 1.397 56 N CA -0.246 52.877 53.050 0.122 0.000 0.762 56 N CB -0.172 38.355 38.487 0.066 0.000 1.495 56 N HN 0.112 nan 8.380 nan 0.000 0.583 57 Y N 0.781 121.111 120.300 0.051 0.000 2.432 57 Y HA 0.577 5.127 4.550 0.000 0.000 0.252 57 Y C -0.567 175.390 175.900 0.094 0.000 1.097 57 Y CA -0.506 57.645 58.100 0.085 0.000 1.250 57 Y CB 0.757 39.296 38.460 0.131 0.000 1.245 57 Y HN 0.095 nan 8.280 nan 0.000 0.522 58 L N 2.540 123.527 121.223 -0.393 0.000 2.356 58 L HA 0.465 4.805 4.340 -0.000 0.000 0.277 58 L C -1.011 175.771 176.870 -0.147 0.000 0.996 58 L CA -0.975 53.683 54.840 -0.304 0.000 0.822 58 L CB 2.213 43.960 42.059 -0.519 0.000 1.256 58 L HN 0.069 nan 8.230 nan 0.000 0.413 59 Q N 3.060 122.823 119.800 -0.061 0.000 2.267 59 Q HA 0.277 4.617 4.340 -0.000 0.000 0.255 59 Q C -0.307 175.682 176.000 -0.018 0.000 0.923 59 Q CA -0.250 55.535 55.803 -0.029 0.000 0.925 59 Q CB 0.741 29.477 28.738 -0.004 0.000 1.195 59 Q HN 0.458 nan 8.270 nan 0.000 0.417 60 N N 1.137 119.829 118.700 -0.012 0.000 2.727 60 N HA -0.261 4.479 4.740 -0.000 0.000 0.251 60 N C 0.030 175.531 175.510 -0.014 0.000 1.040 60 N CA 0.785 53.838 53.050 0.005 0.000 0.712 60 N CB -1.272 37.249 38.487 0.056 0.000 0.912 60 N HN 0.731 nan 8.380 nan 0.000 0.545 61 A N 0.630 123.420 122.820 -0.050 0.000 1.908 61 A HA -0.226 4.094 4.320 -0.000 0.000 0.218 61 A C 1.883 179.442 177.584 -0.041 0.000 1.181 61 A CA 2.096 54.091 52.037 -0.070 0.000 0.627 61 A CB -0.222 18.709 19.000 -0.115 0.000 0.818 61 A HN 0.548 nan 8.150 nan 0.000 0.445 62 D N 0.266 120.645 120.400 -0.035 0.000 2.178 62 D HA -0.091 4.549 4.640 -0.000 0.000 0.201 62 D C 0.466 176.750 176.300 -0.027 0.000 0.980 62 D CA 1.000 54.982 54.000 -0.029 0.000 0.842 62 D CB -0.525 40.259 40.800 -0.027 0.000 0.948 62 D HN 0.381 nan 8.370 nan 0.000 0.472 63 D N 0.116 120.503 120.400 -0.023 0.000 2.280 63 D HA 0.143 4.783 4.640 -0.000 0.000 0.243 63 D C -1.785 174.505 176.300 -0.016 0.000 1.129 63 D CA -2.427 51.552 54.000 -0.034 0.000 0.848 63 D CB 1.947 42.719 40.800 -0.047 0.000 1.107 63 D HN -0.203 nan 8.370 nan 0.000 0.471 64 P HA 0.014 nan 4.420 nan 0.000 0.217 64 P C -0.413 176.902 177.300 0.024 0.000 1.150 64 P CA 0.792 63.892 63.100 0.000 0.000 0.832 64 P CB 0.244 31.938 31.700 -0.011 0.000 0.787 65 A N -0.882 121.934 122.820 -0.007 0.000 2.292 65 A HA 0.543 4.863 4.320 -0.000 0.000 0.319 65 A C -0.210 177.483 177.584 0.181 0.000 1.206 65 A CA -0.156 51.923 52.037 0.069 0.000 0.835 65 A CB -0.226 18.761 19.000 -0.022 0.000 1.164 65 A HN 0.267 nan 8.150 nan 0.000 0.505 66 H N -0.721 118.358 119.070 0.015 0.000 3.620 66 H HA -0.138 4.418 4.556 -0.000 0.000 0.169 66 H C 0.077 175.411 175.328 0.011 0.000 0.912 66 H CA 0.812 56.866 56.048 0.010 0.000 1.226 66 H CB -2.163 27.601 29.762 0.003 0.000 0.963 66 H HN 0.730 nan 8.280 nan 0.000 0.401 67 I N 0.825 121.476 120.570 0.135 0.000 2.556 67 I HA 0.392 4.562 4.170 -0.000 0.000 0.284 67 I C 0.481 176.649 176.117 0.085 0.000 1.114 67 I CA 0.520 61.867 61.300 0.077 0.000 1.418 67 I CB 0.173 38.206 38.000 0.056 0.000 1.394 67 I HN 0.388 nan 8.210 nan 0.000 0.552 68 A N 7.075 129.933 122.820 0.063 0.000 2.587 68 A HA 0.579 4.899 4.320 -0.000 0.000 0.293 68 A C -1.563 176.070 177.584 0.081 0.000 1.087 68 A CA -0.709 51.379 52.037 0.085 0.000 0.692 68 A CB 1.323 20.351 19.000 0.047 0.000 1.291 68 A HN 0.672 nan 8.150 nan 0.000 0.407 69 L N 1.131 122.433 121.223 0.132 0.000 2.319 69 L HA 0.476 4.816 4.340 -0.000 0.000 0.280 69 L C 0.765 177.674 176.870 0.065 0.000 1.099 69 L CA -0.014 54.898 54.840 0.120 0.000 0.828 69 L CB 0.488 42.628 42.059 0.135 0.000 1.150 69 L HN 0.745 nan 8.230 nan 0.000 0.442 70 R N 5.935 126.476 120.500 0.068 0.000 2.537 70 R HA 0.249 4.589 4.340 -0.000 0.000 0.280 70 R C -2.124 174.179 176.300 0.005 0.000 1.058 70 R CA -1.207 54.915 56.100 0.038 0.000 1.057 70 R CB 0.393 30.728 30.300 0.059 0.000 0.973 70 R HN 0.527 nan 8.270 nan 0.000 0.438 71 P HA 0.007 nan 4.420 nan 0.000 0.271 71 P C -1.190 176.050 177.300 -0.101 0.000 1.238 71 P CA -0.117 62.920 63.100 -0.105 0.000 0.794 71 P CB 0.896 32.546 31.700 -0.083 0.000 0.959 72 S N -0.820 114.766 115.700 -0.189 0.000 2.537 72 S HA 0.600 5.070 4.470 -0.000 0.000 0.271 72 S C -0.310 174.258 174.600 -0.054 0.000 1.148 72 S CA -0.211 57.936 58.200 -0.087 0.000 0.868 72 S CB 0.939 64.127 63.200 -0.019 0.000 1.115 72 S HN 0.346 nan 8.310 nan 0.000 0.461 73 A N 3.510 126.349 122.820 0.031 0.000 2.423 73 A HA 0.496 4.816 4.320 -0.000 0.000 0.246 73 A C 0.193 177.842 177.584 0.108 0.000 1.278 73 A CA -0.127 51.946 52.037 0.060 0.000 0.903 73 A CB -0.397 18.627 19.000 0.039 0.000 0.997 73 A HN 0.733 nan 8.150 nan 0.000 0.510 74 I N 1.059 121.722 120.570 0.153 0.000 2.460 74 I HA 0.166 4.336 4.170 -0.000 0.000 0.277 74 I C 0.231 176.473 176.117 0.208 0.000 1.057 74 I CA -0.283 61.107 61.300 0.151 0.000 1.179 74 I CB 1.442 39.511 38.000 0.115 0.000 1.329 74 I HN 0.123 nan 8.210 nan 0.000 0.478 75 S N 6.825 122.619 115.700 0.157 0.000 2.545 75 S HA 0.575 5.045 4.470 -0.000 0.000 0.275 75 S C -0.367 174.208 174.600 -0.041 0.000 1.299 75 S CA -0.408 57.787 58.200 -0.009 0.000 1.048 75 S CB 0.558 63.758 63.200 -0.001 0.000 0.938 75 S HN 0.432 nan 8.310 nan 0.000 0.496 76 L N 3.752 124.923 121.223 -0.087 0.000 2.309 76 L HA 0.753 5.093 4.340 -0.000 0.000 0.282 76 L C 0.235 177.020 176.870 -0.142 0.000 1.036 76 L CA -0.684 54.126 54.840 -0.051 0.000 0.806 76 L CB 1.581 43.671 42.059 0.052 0.000 1.220 76 L HN 0.774 nan 8.230 nan 0.000 0.429 77 A N 2.611 125.349 122.820 -0.136 0.000 2.380 77 A HA 0.747 5.067 4.320 -0.000 0.000 0.315 77 A C -1.081 176.383 177.584 -0.200 0.000 1.101 77 A CA -0.610 51.316 52.037 -0.184 0.000 0.771 77 A CB 1.771 20.699 19.000 -0.120 0.000 1.287 77 A HN 0.670 nan 8.150 nan 0.000 0.436 78 Q N 0.124 119.774 119.800 -0.250 0.000 2.274 78 Q HA 0.646 4.986 4.340 -0.000 0.000 0.260 78 Q C -1.374 174.542 176.000 -0.140 0.000 0.974 78 Q CA -0.677 54.999 55.803 -0.212 0.000 0.876 78 Q CB 1.617 30.176 28.738 -0.298 0.000 1.297 78 Q HN 0.343 nan 8.270 nan 0.000 0.446 79 V N 3.545 123.402 119.914 -0.095 0.000 2.311 79 V HA 0.429 4.549 4.120 -0.000 0.000 0.275 79 V C -2.092 173.961 176.094 -0.068 0.000 1.022 79 V CA -1.833 60.426 62.300 -0.067 0.000 0.830 79 V CB 0.626 32.428 31.823 -0.036 0.000 1.012 79 V HN 0.832 nan 8.190 nan 0.000 0.452 80 P HA 0.205 nan 4.420 nan 0.000 0.268 80 P C 1.000 178.266 177.300 -0.057 0.000 1.204 80 P CA 1.051 64.110 63.100 -0.068 0.000 0.768 80 P CB 1.092 32.756 31.700 -0.060 0.000 0.842 81 G N 1.659 110.413 108.800 -0.077 0.000 2.176 81 G HA2 -0.208 3.752 3.960 -0.000 0.000 0.253 81 G HA3 -0.208 3.752 3.960 -0.000 0.000 0.253 81 G C 0.198 175.048 174.900 -0.085 0.000 0.979 81 G CA -0.153 44.901 45.100 -0.076 0.000 0.641 81 G HN 0.556 nan 8.290 nan 0.000 0.530 82 K N -0.205 120.145 120.400 -0.084 0.000 2.154 82 K HA 0.431 4.751 4.320 -0.000 0.000 0.264 82 K C 0.557 177.072 176.600 -0.142 0.000 1.008 82 K CA -0.545 55.724 56.287 -0.030 0.000 0.937 82 K CB 0.610 33.118 32.500 0.013 0.000 1.002 82 K HN 0.363 nan 8.250 nan 0.000 0.469 83 H N 0.474 119.566 119.070 0.036 0.000 2.740 83 H HA 0.131 4.687 4.556 -0.000 0.000 0.265 83 H C 0.103 175.441 175.328 0.016 0.000 0.978 83 H CA 0.347 56.416 56.048 0.036 0.000 1.198 83 H CB 1.372 31.160 29.762 0.043 0.000 1.467 83 H HN 0.494 nan 8.280 nan 0.000 0.511 84 Q N -0.492 119.374 119.800 0.110 0.000 2.495 84 Q HA 0.214 4.554 4.340 -0.000 0.000 0.287 84 Q C -0.512 175.517 176.000 0.049 0.000 1.078 84 Q CA -0.829 54.983 55.803 0.015 0.000 0.793 84 Q CB 2.494 31.242 28.738 0.016 0.000 1.459 84 Q HN 0.322 nan 8.270 nan 0.000 0.422 85 H N 0.462 119.545 119.070 0.021 0.000 2.655 85 H HA -0.175 4.381 4.556 -0.000 0.000 0.313 85 H C 0.158 175.483 175.328 -0.004 0.000 1.141 85 H CA 1.017 57.071 56.048 0.011 0.000 1.138 85 H CB -0.920 28.849 29.762 0.012 0.000 1.446 85 H HN 0.605 nan 8.280 nan 0.000 0.415 86 Q N 0.014 119.837 119.800 0.038 0.000 2.378 86 Q HA 0.218 4.558 4.340 -0.000 0.000 0.205 86 Q C 0.906 176.896 176.000 -0.017 0.000 0.954 86 Q CA 0.657 56.460 55.803 0.000 0.000 0.901 86 Q CB 0.624 29.341 28.738 -0.035 0.000 0.981 86 Q HN 0.455 nan 8.270 nan 0.000 0.483 87 L N 1.862 123.090 121.223 0.007 0.000 2.296 87 L HA 0.528 4.868 4.340 -0.000 0.000 0.286 87 L C -0.334 176.552 176.870 0.028 0.000 1.023 87 L CA -0.906 53.932 54.840 -0.004 0.000 0.812 87 L CB 1.030 43.104 42.059 0.025 0.000 1.223 87 L HN 0.134 nan 8.230 nan 0.000 0.421 88 I N -0.859 119.710 120.570 -0.002 0.000 3.108 88 I HA 0.525 4.695 4.170 -0.000 0.000 0.312 88 I C -0.389 175.728 176.117 -0.001 0.000 1.095 88 I CA -0.981 60.325 61.300 0.011 0.000 1.000 88 I CB 1.929 39.928 38.000 -0.003 0.000 1.229 88 I HN 0.382 nan 8.210 nan 0.000 0.454 89 N N 2.182 120.888 118.700 0.009 0.000 2.416 89 N HA 0.190 4.929 4.740 -0.000 0.000 0.265 89 N C 0.805 176.310 175.510 -0.007 0.000 1.195 89 N CA 0.501 53.556 53.050 0.010 0.000 0.943 89 N CB 1.610 40.109 38.487 0.020 0.000 1.115 89 N HN 0.851 nan 8.380 nan 0.000 0.481 90 A N 3.823 126.631 122.820 -0.020 0.000 2.019 90 A HA -0.196 4.124 4.320 -0.000 0.000 0.219 90 A C 1.931 179.506 177.584 -0.015 0.000 1.164 90 A CA 1.358 53.376 52.037 -0.032 0.000 0.644 90 A CB -0.378 18.590 19.000 -0.052 0.000 0.805 90 A HN 0.854 nan 8.150 nan 0.000 0.449 91 Q N -0.134 119.667 119.800 0.001 0.000 2.167 91 Q HA -0.201 4.139 4.340 -0.000 0.000 0.202 91 Q C 0.821 176.823 176.000 0.002 0.000 0.970 91 Q CA 1.790 57.597 55.803 0.008 0.000 0.855 91 Q CB 0.006 28.757 28.738 0.021 0.000 0.911 91 Q HN 0.846 nan 8.270 nan 0.000 0.438 92 N N -3.305 115.395 118.700 0.000 0.000 1.986 92 N HA 0.162 4.902 4.740 -0.000 0.000 0.227 92 N C 0.549 176.055 175.510 -0.007 0.000 1.387 92 N CA 0.432 53.481 53.050 -0.002 0.000 0.810 92 N CB 0.606 39.094 38.487 0.003 0.000 1.140 92 N HN 0.203 nan 8.380 nan 0.000 0.504 93 G N 0.185 108.980 108.800 -0.010 0.000 2.162 93 G HA2 -0.349 3.611 3.960 -0.000 0.000 0.260 93 G HA3 -0.349 3.611 3.960 -0.000 0.000 0.260 93 G C -0.335 174.557 174.900 -0.013 0.000 0.976 93 G CA 0.279 45.371 45.100 -0.014 0.000 0.655 93 G HN 0.473 nan 8.290 nan 0.000 0.533 94 Q N 1.246 121.041 119.800 -0.007 0.000 2.361 94 Q HA 0.334 4.674 4.340 -0.000 0.000 0.276 94 Q C -1.874 174.123 176.000 -0.004 0.000 1.022 94 Q CA -0.921 54.877 55.803 -0.008 0.000 0.898 94 Q CB 0.882 29.620 28.738 0.001 0.000 1.246 94 Q HN 0.355 nan 8.270 nan 0.000 0.410 95 P HA 0.140 nan 4.420 nan 0.000 0.275 95 P C -0.959 176.373 177.300 0.054 0.000 1.228 95 P CA 0.130 63.221 63.100 -0.015 0.000 0.786 95 P CB 0.899 32.508 31.700 -0.151 0.000 0.927 96 L N 2.967 124.275 121.223 0.142 0.000 2.333 96 L HA 0.506 4.846 4.340 -0.000 0.000 0.263 96 L C -2.301 174.697 176.870 0.213 0.000 1.014 96 L CA -2.826 52.098 54.840 0.140 0.000 0.820 96 L CB 2.071 44.189 42.059 0.098 0.000 1.352 96 L HN 0.171 nan 8.230 nan 0.000 0.421 97 P HA 0.011 nan 4.420 nan 0.000 0.265 97 P C -0.631 176.649 177.300 -0.032 0.000 1.187 97 P CA 0.001 63.147 63.100 0.076 0.000 0.766 97 P CB 0.278 32.009 31.700 0.051 0.000 0.820 98 T N 2.418 116.845 114.554 -0.213 0.000 2.902 98 T HA 0.119 4.469 4.350 -0.000 0.000 0.301 98 T C 0.362 175.009 174.700 -0.089 0.000 1.012 98 T CA -0.074 61.887 62.100 -0.232 0.000 1.151 98 T CB 0.025 68.684 68.868 -0.348 0.000 0.946 98 T HN 0.041 nan 8.240 nan 0.000 0.542 99 V N 4.333 124.218 119.914 -0.048 0.000 2.498 99 V HA 0.136 4.256 4.120 -0.000 0.000 0.279 99 V C 0.948 177.024 176.094 -0.030 0.000 1.048 99 V CA -0.263 62.028 62.300 -0.015 0.000 0.967 99 V CB 1.494 33.329 31.823 0.021 0.000 0.988 99 V HN 0.890 nan 8.190 nan 0.000 0.473 100 D N 2.412 122.798 120.400 -0.023 0.000 2.262 100 D HA 0.113 4.753 4.640 -0.000 0.000 0.212 100 D C 0.108 176.370 176.300 -0.064 0.000 0.964 100 D CA 1.107 55.083 54.000 -0.039 0.000 0.875 100 D CB 0.954 41.748 40.800 -0.010 0.000 0.996 100 D HN 0.367 nan 8.370 nan 0.000 0.497 101 V N 1.470 121.359 119.914 -0.041 0.000 2.969 101 V HA 0.269 4.389 4.120 -0.000 0.000 0.304 101 V C -0.662 175.431 176.094 -0.001 0.000 1.192 101 V CA -0.897 61.373 62.300 -0.050 0.000 0.962 101 V CB 3.218 34.990 31.823 -0.084 0.000 1.045 101 V HN -0.112 nan 8.190 nan 0.000 0.428 102 I N 3.120 123.717 120.570 0.046 0.000 2.359 102 I HA 0.419 4.589 4.170 -0.000 0.000 0.294 102 I C -0.701 175.468 176.117 0.087 0.000 0.987 102 I CA -0.136 61.216 61.300 0.087 0.000 1.225 102 I CB 1.364 39.443 38.000 0.132 0.000 1.366 102 I HN 0.691 nan 8.210 nan 0.000 0.466 103 F N 8.974 128.869 119.950 -0.091 0.000 2.311 103 F HA 0.422 4.949 4.527 0.000 0.000 0.371 103 F C -2.184 173.523 175.800 -0.156 0.000 1.083 103 F CA -2.037 55.873 58.000 -0.150 0.000 1.113 103 F CB 1.410 40.272 39.000 -0.231 0.000 1.349 103 F HN 0.245 nan 8.300 nan 0.000 0.470 104 P HA 0.241 nan 4.420 nan 0.000 0.292 104 P C -0.446 176.867 177.300 0.021 0.000 1.287 104 P CA -0.242 62.874 63.100 0.028 0.000 0.800 104 P CB 2.619 34.286 31.700 -0.055 0.000 0.945 105 I N 3.551 124.069 120.570 -0.086 0.000 3.376 105 I HA 0.112 4.282 4.170 -0.000 0.000 0.326 105 I C -0.760 175.090 176.117 -0.444 0.000 1.538 105 I CA -0.455 60.718 61.300 -0.213 0.000 0.989 105 I CB 0.667 38.578 38.000 -0.149 0.000 1.413 105 I HN -0.048 nan 8.210 nan 0.000 0.547 106 V N 4.043 123.753 119.914 -0.340 0.000 2.353 106 V HA 0.264 4.384 4.120 -0.000 0.000 0.264 106 V C 0.265 176.192 176.094 -0.279 0.000 1.049 106 V CA -0.442 61.680 62.300 -0.296 0.000 0.896 106 V CB 0.045 31.750 31.823 -0.198 0.000 1.025 106 V HN 0.214 nan 8.190 nan 0.000 0.475 107 H N 3.103 122.178 119.070 0.008 0.000 2.547 107 H HA 0.617 5.173 4.556 -0.000 0.000 0.362 107 H C 0.948 176.286 175.328 0.017 0.000 1.181 107 H CA 0.629 56.688 56.048 0.017 0.000 1.376 107 H CB 1.507 31.287 29.762 0.030 0.000 1.488 107 H HN 0.826 nan 8.280 nan 0.000 0.583 108 G N 0.842 109.735 108.800 0.154 0.000 2.947 108 G HA2 -0.329 3.631 3.960 -0.000 0.000 0.251 108 G HA3 -0.329 3.631 3.960 -0.000 0.000 0.251 108 G C 1.002 175.935 174.900 0.056 0.000 1.481 108 G CA 0.359 45.513 45.100 0.089 0.000 1.006 108 G HN 0.576 nan 8.290 nan 0.000 0.561 109 T N 0.849 115.432 114.554 0.049 0.000 2.967 109 T HA 0.315 4.665 4.350 -0.000 0.000 0.238 109 T C 2.529 177.246 174.700 0.030 0.000 1.024 109 T CA 1.388 63.511 62.100 0.040 0.000 1.234 109 T CB -0.342 68.553 68.868 0.045 0.000 0.931 109 T HN 0.334 nan 8.240 nan 0.000 0.417 110 L N 0.748 121.989 121.223 0.031 0.000 2.056 110 L HA 0.040 4.380 4.340 -0.000 0.000 0.207 110 L C 2.901 179.776 176.870 0.009 0.000 1.078 110 L CA 1.322 56.178 54.840 0.026 0.000 0.749 110 L CB -0.835 41.250 42.059 0.044 0.000 0.901 110 L HN 0.415 nan 8.230 nan 0.000 0.433 111 G N -0.908 107.894 108.800 0.003 0.000 2.422 111 G HA2 -0.240 3.720 3.960 -0.000 0.000 0.218 111 G HA3 -0.240 3.720 3.960 -0.000 0.000 0.218 111 G C 1.482 176.365 174.900 -0.028 0.000 1.146 111 G CA 0.546 45.630 45.100 -0.027 0.000 0.769 111 G HN 0.379 nan 8.290 nan 0.000 0.547 112 E N 0.057 120.257 120.200 0.001 0.000 2.489 112 E HA 0.006 4.356 4.350 -0.000 0.000 0.204 112 E C 0.905 177.507 176.600 0.002 0.000 1.006 112 E CA 0.202 56.607 56.400 0.008 0.000 0.936 112 E CB 0.379 30.104 29.700 0.041 0.000 1.002 112 E HN 0.479 nan 8.360 nan 0.000 0.488 113 D N -0.999 119.402 120.400 0.001 0.000 2.336 113 D HA 0.061 4.701 4.640 -0.000 0.000 0.228 113 D C 1.205 177.502 176.300 -0.004 0.000 1.120 113 D CA 0.660 54.662 54.000 0.003 0.000 0.839 113 D CB 0.391 41.198 40.800 0.011 0.000 0.932 113 D HN 0.216 nan 8.370 nan 0.000 0.509 114 G N -0.209 108.580 108.800 -0.018 0.000 2.241 114 G HA2 -0.369 3.591 3.960 -0.000 0.000 0.244 114 G HA3 -0.369 3.591 3.960 -0.000 0.000 0.244 114 G C 1.402 176.278 174.900 -0.040 0.000 0.998 114 G CA 0.412 45.496 45.100 -0.027 0.000 0.621 114 G HN 0.351 nan 8.290 nan 0.000 0.519 115 S N 0.056 115.739 115.700 -0.028 0.000 2.348 115 S HA -0.041 4.429 4.470 -0.000 0.000 0.221 115 S C 2.243 176.815 174.600 -0.047 0.000 1.033 115 S CA 1.704 59.889 58.200 -0.025 0.000 1.010 115 S CB -0.263 62.934 63.200 -0.004 0.000 0.891 115 S HN 0.844 nan 8.310 nan 0.000 0.442 116 L N 1.943 123.135 121.223 -0.053 0.000 2.012 116 L HA -0.157 4.183 4.340 -0.000 0.000 0.210 116 L C 2.117 178.866 176.870 -0.201 0.000 1.073 116 L CA 1.856 56.656 54.840 -0.066 0.000 0.748 116 L CB -0.936 41.094 42.059 -0.049 0.000 0.891 116 L HN 0.120 nan 8.230 nan 0.000 0.431 117 Q N 0.635 120.258 119.800 -0.295 0.000 2.096 117 Q HA 0.022 4.362 4.340 -0.000 0.000 0.204 117 Q C 1.411 177.261 176.000 -0.250 0.000 0.982 117 Q CA 1.251 56.748 55.803 -0.511 0.000 0.850 117 Q CB -1.235 27.308 28.738 -0.326 0.000 0.901 117 Q HN 0.646 nan 8.270 nan 0.000 0.422 121 R N 1.181 121.740 120.500 0.100 0.000 2.081 121 R HA -0.089 4.251 4.340 -0.000 0.000 0.235 121 R C 1.912 178.247 176.300 0.057 0.000 1.131 121 R CA 1.958 58.153 56.100 0.158 0.000 0.960 121 R CB -0.013 30.377 30.300 0.151 0.000 0.856 121 R HN 0.178 nan 8.270 nan 0.000 0.436 122 V N 0.500 120.418 119.914 0.007 0.000 2.594 122 V HA -0.161 3.959 4.120 -0.000 0.000 0.253 122 V C 2.055 178.115 176.094 -0.057 0.000 1.069 122 V CA 1.731 64.015 62.300 -0.027 0.000 1.082 122 V CB -0.409 31.390 31.823 -0.040 0.000 0.680 122 V HN 0.407 nan 8.190 nan 0.000 0.469 123 A N -0.455 122.335 122.820 -0.051 0.000 2.251 123 A HA 0.079 4.399 4.320 -0.000 0.000 0.209 123 A C 0.954 178.491 177.584 -0.079 0.000 1.187 123 A CA 0.499 52.492 52.037 -0.073 0.000 0.823 123 A CB -0.777 18.181 19.000 -0.070 0.000 0.846 123 A HN 0.685 nan 8.150 nan 0.000 0.486 124 N N -1.536 117.134 118.700 -0.050 0.000 2.708 124 N HA -0.158 4.582 4.740 -0.000 0.000 0.249 124 N C -0.833 174.700 175.510 0.039 0.000 1.097 124 N CA 0.509 53.551 53.050 -0.013 0.000 0.710 124 N CB -1.394 36.931 38.487 -0.269 0.000 1.032 124 N HN 0.516 nan 8.380 nan 0.000 0.551 125 L N 0.446 121.707 121.223 0.064 0.000 2.264 125 L HA 0.430 4.770 4.340 -0.000 0.000 0.289 125 L C -1.917 175.006 176.870 0.089 0.000 1.044 125 L CA -1.814 53.051 54.840 0.042 0.000 0.807 125 L CB 0.912 43.016 42.059 0.074 0.000 1.192 125 L HN -0.188 nan 8.230 nan 0.000 0.425 126 P HA 0.034 nan 4.420 nan 0.000 0.265 126 P C -1.120 176.178 177.300 -0.004 0.000 1.187 126 P CA 0.295 63.254 63.100 -0.235 0.000 0.766 126 P CB 0.283 31.740 31.700 -0.406 0.000 0.820 127 F N -0.053 119.845 119.950 -0.087 0.000 2.631 127 F HA 0.578 5.105 4.527 -0.000 0.000 0.308 127 F C -1.199 174.503 175.800 -0.163 0.000 1.097 127 F CA -1.625 56.308 58.000 -0.111 0.000 0.952 127 F CB 0.480 39.439 39.000 -0.069 0.000 1.307 127 F HN -0.064 nan 8.300 nan 0.000 0.450 128 V N 2.895 122.765 119.914 -0.073 0.000 2.686 128 V HA 0.645 4.765 4.120 -0.000 0.000 0.295 128 V C 0.770 176.803 176.094 -0.102 0.000 1.055 128 V CA 1.041 63.168 62.300 -0.288 0.000 1.050 128 V CB 0.336 31.683 31.823 -0.793 0.000 0.984 128 V HN 1.534 nan 8.190 nan 0.000 0.482 129 G N 4.230 112.954 108.800 -0.127 0.000 2.610 129 G HA2 -0.140 3.820 3.960 -0.000 0.000 0.304 129 G HA3 -0.140 3.820 3.960 -0.000 0.000 0.304 129 G C -0.198 174.735 174.900 0.055 0.000 1.309 129 G CA -0.364 44.713 45.100 -0.038 0.000 0.906 129 G HN 0.853 nan 8.290 nan 0.000 0.521 130 S N 0.427 116.160 115.700 0.056 0.000 2.579 130 S HA 0.416 4.886 4.470 -0.000 0.000 0.275 130 S C 0.679 175.393 174.600 0.190 0.000 1.345 130 S CA 0.026 58.255 58.200 0.048 0.000 1.031 130 S CB 1.272 64.459 63.200 -0.022 0.000 0.892 130 S HN 0.699 nan 8.310 nan 0.000 0.529 131 D N 0.311 120.799 120.400 0.146 0.000 2.425 131 D HA 0.180 4.820 4.640 -0.000 0.000 0.274 131 D C 1.571 177.953 176.300 0.136 0.000 1.242 131 D CA -0.393 53.757 54.000 0.250 0.000 1.060 131 D CB 0.770 41.657 40.800 0.145 0.000 1.112 131 D HN 0.199 nan 8.370 nan 0.000 0.561 132 V N 0.423 120.408 119.914 0.119 0.000 2.233 132 V HA -0.239 3.881 4.120 -0.000 0.000 0.247 132 V C 2.409 178.519 176.094 0.026 0.000 1.050 132 V CA 1.568 63.897 62.300 0.049 0.000 1.010 132 V CB -0.582 31.267 31.823 0.043 0.000 0.637 132 V HN 0.460 nan 8.190 nan 0.000 0.444 133 L N 0.147 121.385 121.223 0.024 0.000 2.017 133 L HA -0.119 4.221 4.340 -0.000 0.000 0.208 133 L C 2.623 179.491 176.870 -0.002 0.000 1.073 133 L CA 2.515 57.361 54.840 0.010 0.000 0.745 133 L CB -1.004 41.059 42.059 0.007 0.000 0.894 133 L HN 0.341 nan 8.230 nan 0.000 0.432 134 S N -1.303 114.391 115.700 -0.010 0.000 2.368 134 S HA -0.183 4.287 4.470 -0.000 0.000 0.225 134 S C 2.084 176.667 174.600 -0.028 0.000 1.030 134 S CA 1.599 59.779 58.200 -0.035 0.000 0.999 134 S CB -0.415 62.746 63.200 -0.065 0.000 0.844 134 S HN 0.668 nan 8.310 nan 0.000 0.459 135 S N 1.555 117.249 115.700 -0.010 0.000 2.353 135 S HA -0.051 4.419 4.470 -0.000 0.000 0.222 135 S C 2.262 176.858 174.600 -0.007 0.000 1.035 135 S CA 1.242 59.438 58.200 -0.007 0.000 1.025 135 S CB -0.848 62.351 63.200 -0.002 0.000 0.902 135 S HN 0.730 nan 8.310 nan 0.000 0.440 136 A N 1.497 124.315 122.820 -0.003 0.000 1.902 136 A HA 0.101 4.421 4.320 -0.000 0.000 0.217 136 A C 2.351 179.933 177.584 -0.004 0.000 1.181 136 A CA 1.777 53.814 52.037 -0.000 0.000 0.623 136 A CB -1.077 17.926 19.000 0.005 0.000 0.818 136 A HN 0.525 nan 8.150 nan 0.000 0.443 137 A N -0.995 121.820 122.820 -0.008 0.000 1.898 137 A HA 0.024 4.344 4.320 -0.000 0.000 0.216 137 A C 1.580 179.151 177.584 -0.022 0.000 1.181 137 A CA 1.089 53.119 52.037 -0.012 0.000 0.620 137 A CB -1.084 17.908 19.000 -0.013 0.000 0.819 137 A HN 0.554 nan 8.150 nan 0.000 0.442 141 K N 1.251 121.608 120.400 -0.070 0.000 2.209 141 K HA -0.152 4.168 4.320 -0.000 0.000 0.204 141 K C 1.243 177.740 176.600 -0.171 0.000 1.048 141 K CA 1.401 57.617 56.287 -0.119 0.000 0.940 141 K CB 0.235 32.656 32.500 -0.132 0.000 0.729 141 K HN 0.362 nan 8.250 nan 0.000 0.451 142 D N 0.559 120.890 120.400 -0.116 0.000 2.097 142 D HA -0.136 4.504 4.640 -0.000 0.000 0.197 142 D C 1.753 178.033 176.300 -0.033 0.000 0.984 142 D CA 0.979 54.928 54.000 -0.085 0.000 0.826 142 D CB 0.133 40.946 40.800 0.022 0.000 0.973 142 D HN -0.125 nan 8.370 nan 0.000 0.460 143 V N 0.776 120.683 119.914 -0.011 0.000 2.307 143 V HA -0.170 3.950 4.120 -0.000 0.000 0.245 143 V C 2.635 178.723 176.094 -0.010 0.000 1.045 143 V CA 1.751 64.056 62.300 0.009 0.000 1.024 143 V CB -0.996 30.833 31.823 0.011 0.000 0.651 143 V HN 0.390 nan 8.190 nan 0.000 0.449 144 A N -0.209 122.587 122.820 -0.041 0.000 1.883 144 A HA -0.286 4.034 4.320 -0.000 0.000 0.217 144 A C 2.279 179.830 177.584 -0.055 0.000 1.186 144 A CA 2.264 54.273 52.037 -0.047 0.000 0.624 144 A CB -0.484 18.479 19.000 -0.062 0.000 0.822 144 A HN 0.546 nan 8.150 nan 0.000 0.444 145 K N -0.722 119.607 120.400 -0.119 0.000 2.057 145 K HA -0.101 4.219 4.320 -0.000 0.000 0.207 145 K C 2.344 178.959 176.600 0.025 0.000 1.049 145 K CA 1.428 57.628 56.287 -0.145 0.000 0.931 145 K CB -0.179 32.010 32.500 -0.518 0.000 0.714 145 K HN 0.398 nan 8.250 nan 0.000 0.440 146 R N 0.596 121.145 120.500 0.083 0.000 2.081 146 R HA -0.100 4.240 4.340 -0.000 0.000 0.235 146 R C 2.321 178.672 176.300 0.084 0.000 1.131 146 R CA 1.278 57.466 56.100 0.147 0.000 0.960 146 R CB -0.424 29.962 30.300 0.143 0.000 0.856 146 R HN 0.170 nan 8.270 nan 0.000 0.436 147 L N 0.533 121.784 121.223 0.048 0.000 2.093 147 L HA -0.157 4.183 4.340 -0.000 0.000 0.208 147 L C 2.357 179.247 176.870 0.033 0.000 1.085 147 L CA 0.994 55.854 54.840 0.034 0.000 0.755 147 L CB -0.353 41.717 42.059 0.018 0.000 0.904 147 L HN 0.178 nan 8.230 nan 0.000 0.435 148 L N -0.546 120.694 121.223 0.028 0.000 2.027 148 L HA -0.209 4.131 4.340 -0.000 0.000 0.206 148 L C 2.817 179.715 176.870 0.047 0.000 1.074 148 L CA 1.221 56.078 54.840 0.029 0.000 0.745 148 L CB -0.522 41.545 42.059 0.013 0.000 0.898 148 L HN 0.229 nan 8.230 nan 0.000 0.433 149 R N 0.301 120.844 120.500 0.071 0.000 2.091 149 R HA -0.241 4.099 4.340 -0.000 0.000 0.238 149 R C 2.124 178.461 176.300 0.062 0.000 1.136 149 R CA 2.055 58.207 56.100 0.085 0.000 0.959 149 R CB -0.405 29.976 30.300 0.135 0.000 0.856 149 R HN 0.391 nan 8.270 nan 0.000 0.437 150 D N -0.262 120.173 120.400 0.058 0.000 2.264 150 D HA -0.120 4.520 4.640 -0.000 0.000 0.208 150 D C 1.117 177.439 176.300 0.036 0.000 0.966 150 D CA 1.164 55.191 54.000 0.044 0.000 0.864 150 D CB 0.168 40.993 40.800 0.042 0.000 0.933 150 D HN 0.431 nan 8.370 nan 0.000 0.499 151 A N -0.243 122.599 122.820 0.036 0.000 2.251 151 A HA 0.365 4.685 4.320 -0.000 0.000 0.209 151 A C 1.744 179.346 177.584 0.031 0.000 1.187 151 A CA 1.056 53.111 52.037 0.031 0.000 0.823 151 A CB -0.212 18.807 19.000 0.031 0.000 0.846 151 A HN 0.388 nan 8.150 nan 0.000 0.486 152 G N -1.154 107.667 108.800 0.034 0.000 2.136 152 G HA2 -0.212 3.748 3.960 -0.000 0.000 0.242 152 G HA3 -0.212 3.748 3.960 -0.000 0.000 0.242 152 G C 0.046 174.966 174.900 0.033 0.000 0.989 152 G CA 0.386 45.506 45.100 0.033 0.000 0.682 152 G HN 0.451 nan 8.290 nan 0.000 0.522 153 L N -0.110 121.134 121.223 0.035 0.000 2.379 153 L HA 0.399 4.739 4.340 -0.000 0.000 0.269 153 L C 0.745 177.639 176.870 0.041 0.000 1.084 153 L CA -0.920 53.940 54.840 0.033 0.000 0.802 153 L CB 0.756 42.832 42.059 0.029 0.000 1.175 153 L HN 0.155 nan 8.230 nan 0.000 0.448 154 N N 2.015 120.738 118.700 0.039 0.000 2.497 154 N HA 0.508 5.248 4.740 -0.000 0.000 0.271 154 N C -0.772 174.771 175.510 0.056 0.000 1.142 154 N CA -0.283 52.797 53.050 0.050 0.000 0.965 154 N CB 0.914 39.430 38.487 0.049 0.000 1.077 154 N HN 0.409 nan 8.380 nan 0.000 0.462 155 I N -1.981 118.636 120.570 0.077 0.000 3.174 155 I HA 0.721 4.891 4.170 -0.000 0.000 0.313 155 I C -0.592 175.595 176.117 0.117 0.000 1.155 155 I CA -1.714 59.635 61.300 0.081 0.000 0.977 155 I CB 1.705 39.743 38.000 0.064 0.000 1.248 155 I HN 0.312 nan 8.210 nan 0.000 0.453 156 A N 2.607 125.500 122.820 0.121 0.000 2.491 156 A HA 0.540 4.860 4.320 -0.000 0.000 0.261 156 A C -2.409 175.309 177.584 0.224 0.000 1.101 156 A CA -1.127 50.993 52.037 0.137 0.000 0.772 156 A CB -0.961 18.106 19.000 0.113 0.000 1.043 156 A HN 0.535 nan 8.150 nan 0.000 0.501 157 P HA 0.307 nan 4.420 nan 0.000 0.264 157 P C -0.569 176.890 177.300 0.265 0.000 1.183 157 P CA 0.645 63.861 63.100 0.194 0.000 0.763 157 P CB 0.076 31.824 31.700 0.081 0.000 0.807 158 F N 1.947 121.904 119.950 0.010 0.000 2.711 158 F HA 0.787 5.314 4.527 -0.000 0.000 0.313 158 F C -1.370 174.414 175.800 -0.027 0.000 1.141 158 F CA -1.562 56.438 58.000 0.001 0.000 0.941 158 F CB 0.875 39.879 39.000 0.007 0.000 1.349 158 F HN 0.217 nan 8.300 nan 0.000 0.464 159 I N -1.080 119.464 120.570 -0.043 0.000 3.042 159 I HA 0.850 5.020 4.170 -0.000 0.000 0.310 159 I C -1.123 175.014 176.117 0.033 0.000 1.117 159 I CA -0.753 60.411 61.300 -0.228 0.000 1.003 159 I CB 2.352 40.134 38.000 -0.364 0.000 1.228 159 I HN 0.654 nan 8.210 nan 0.000 0.443 160 T N 4.831 119.360 114.554 -0.042 0.000 2.809 160 T HA 0.622 4.972 4.350 -0.000 0.000 0.284 160 T C -0.403 174.280 174.700 -0.027 0.000 0.992 160 T CA -0.364 61.772 62.100 0.059 0.000 0.957 160 T CB 0.780 69.750 68.868 0.170 0.000 0.942 160 T HN 0.444 nan 8.240 nan 0.000 0.439 161 L N 3.637 124.866 121.223 0.010 0.000 2.325 161 L HA 0.665 5.005 4.340 -0.000 0.000 0.279 161 L C 1.057 178.104 176.870 0.295 0.000 1.054 161 L CA -0.795 54.125 54.840 0.133 0.000 0.804 161 L CB 1.365 43.554 42.059 0.216 0.000 1.200 161 L HN 0.687 nan 8.230 nan 0.000 0.436 162 T N -1.868 112.884 114.554 0.330 0.000 2.927 162 T HA 0.411 4.761 4.350 -0.000 0.000 0.286 162 T C 0.980 175.817 174.700 0.229 0.000 1.040 162 T CA -0.953 61.349 62.100 0.336 0.000 1.010 162 T CB 1.604 70.590 68.868 0.197 0.000 1.177 162 T HN 0.530 nan 8.240 nan 0.000 0.546 163 R N 0.070 120.637 120.500 0.111 0.000 2.152 163 R HA -0.054 4.286 4.340 -0.000 0.000 0.232 163 R C 2.469 178.725 176.300 -0.074 0.000 1.117 163 R CA 1.816 57.823 56.100 -0.155 0.000 0.981 163 R CB -0.961 29.287 30.300 -0.086 0.000 0.870 163 R HN 0.902 nan 8.270 nan 0.000 0.451 164 T N -1.047 113.520 114.554 0.022 0.000 3.054 164 T HA -0.051 4.299 4.350 -0.000 0.000 0.259 164 T C 1.311 176.059 174.700 0.080 0.000 1.092 164 T CA 0.946 63.070 62.100 0.041 0.000 1.121 164 T CB -0.225 68.672 68.868 0.048 0.000 0.912 164 T HN 0.551 nan 8.240 nan 0.000 0.489 165 N N -0.193 118.584 118.700 0.128 0.000 2.184 165 N HA 0.125 4.865 4.740 -0.000 0.000 0.206 165 N C 2.022 177.693 175.510 0.267 0.000 1.151 165 N CA -0.675 52.498 53.050 0.204 0.000 0.878 165 N CB -0.095 38.568 38.487 0.293 0.000 1.014 165 N HN 0.098 nan 8.380 nan 0.000 0.512 166 R N 0.995 121.580 120.500 0.142 0.000 2.139 166 R HA -0.176 4.164 4.340 -0.000 0.000 0.243 166 R C 0.377 176.695 176.300 0.030 0.000 1.145 166 R CA 1.679 57.820 56.100 0.067 0.000 0.976 166 R CB -0.252 29.906 30.300 -0.236 0.000 0.866 166 R HN 0.524 nan 8.270 nan 0.000 0.449 167 H N -1.467 117.705 119.070 0.170 0.000 2.622 167 H HA 0.263 4.819 4.556 -0.000 0.000 0.269 167 H C 1.712 177.112 175.328 0.119 0.000 0.977 167 H CA 0.400 56.536 56.048 0.147 0.000 1.179 167 H CB 0.630 30.438 29.762 0.076 0.000 1.458 167 H HN 0.324 nan 8.280 nan 0.000 0.531 168 A N 0.816 123.741 122.820 0.174 0.000 1.917 168 A HA -0.166 4.154 4.320 -0.000 0.000 0.219 168 A C 0.421 177.941 177.584 -0.108 0.000 1.182 168 A CA 0.988 53.000 52.037 -0.042 0.000 0.633 168 A CB -0.661 18.210 19.000 -0.216 0.000 0.819 168 A HN 0.236 nan 8.150 nan 0.000 0.448 169 F N 1.597 121.625 119.950 0.130 0.000 2.439 169 F HA 0.312 4.839 4.527 -0.000 0.000 0.356 169 F C 1.155 177.066 175.800 0.185 0.000 1.161 169 F CA 0.041 58.120 58.000 0.131 0.000 1.151 169 F CB 0.536 39.623 39.000 0.145 0.000 1.222 169 F HN 0.171 nan 8.300 nan 0.000 0.558 170 S N 3.301 119.146 115.700 0.241 0.000 2.617 170 S HA 0.172 4.642 4.470 -0.000 0.000 0.269 170 S C 0.981 175.676 174.600 0.158 0.000 1.292 170 S CA -0.719 57.620 58.200 0.231 0.000 1.010 170 S CB 0.703 63.987 63.200 0.140 0.000 0.944 170 S HN 0.587 nan 8.310 nan 0.000 0.536 171 F N 2.329 122.289 119.950 0.016 0.000 2.126 171 F HA -0.025 4.502 4.527 0.000 0.000 0.299 171 F C 2.348 178.040 175.800 -0.181 0.000 1.096 171 F CA 1.829 59.674 58.000 -0.257 0.000 1.255 171 F CB -1.052 37.863 39.000 -0.141 0.000 0.997 171 F HN 0.756 nan 8.300 nan 0.000 0.479 172 A N -0.227 122.454 122.820 -0.233 0.000 1.933 172 A HA -0.218 4.102 4.320 -0.000 0.000 0.218 172 A C 2.149 179.577 177.584 -0.260 0.000 1.175 172 A CA 1.775 53.627 52.037 -0.309 0.000 0.628 172 A CB -0.999 17.959 19.000 -0.070 0.000 0.814 172 A HN 0.552 nan 8.150 nan 0.000 0.444 173 E N -0.477 119.642 120.200 -0.136 0.000 2.077 173 E HA -0.116 4.234 4.350 -0.000 0.000 0.193 173 E C 1.825 178.378 176.600 -0.079 0.000 0.989 173 E CA 1.367 57.725 56.400 -0.070 0.000 0.800 173 E CB -0.132 29.570 29.700 0.003 0.000 0.746 173 E HN 0.288 nan 8.360 nan 0.000 0.452 174 V N 1.051 120.885 119.914 -0.134 0.000 2.358 174 V HA -0.220 3.900 4.120 -0.000 0.000 0.246 174 V C 2.373 178.319 176.094 -0.248 0.000 1.047 174 V CA 2.099 64.311 62.300 -0.147 0.000 1.035 174 V CB -0.519 31.172 31.823 -0.221 0.000 0.658 174 V HN 0.410 nan 8.190 nan 0.000 0.452 175 E N 1.039 120.964 120.200 -0.457 0.000 2.110 175 E HA -0.244 4.106 4.350 -0.000 0.000 0.193 175 E C 2.268 178.726 176.600 -0.237 0.000 0.988 175 E CA 1.763 57.901 56.400 -0.438 0.000 0.804 175 E CB -0.172 29.091 29.700 -0.728 0.000 0.745 175 E HN 0.719 nan 8.360 nan 0.000 0.458 176 S N -0.019 115.564 115.700 -0.196 0.000 2.423 176 S HA -0.102 4.368 4.470 -0.000 0.000 0.231 176 S C 2.057 176.611 174.600 -0.077 0.000 1.014 176 S CA 0.737 58.869 58.200 -0.114 0.000 0.965 176 S CB -0.190 62.956 63.200 -0.089 0.000 0.785 176 S HN 0.227 nan 8.310 nan 0.000 0.495 177 R N 0.170 120.625 120.500 -0.075 0.000 2.100 177 R HA 0.343 4.683 4.340 -0.000 0.000 0.220 177 R C 1.698 177.973 176.300 -0.042 0.000 1.091 177 R CA 1.052 57.126 56.100 -0.043 0.000 0.986 177 R CB -0.067 30.222 30.300 -0.017 0.000 0.888 177 R HN 0.417 nan 8.270 nan 0.000 0.444 178 L N -1.251 119.938 121.223 -0.057 0.000 2.781 178 L HA 0.318 4.658 4.340 -0.000 0.000 0.245 178 L C 0.837 177.691 176.870 -0.028 0.000 1.118 178 L CA 0.119 54.942 54.840 -0.028 0.000 0.918 178 L CB 0.776 42.830 42.059 -0.008 0.000 1.246 178 L HN 0.337 nan 8.230 nan 0.000 0.526 179 G N 1.378 110.140 108.800 -0.064 0.000 2.698 179 G HA2 -0.227 3.733 3.960 -0.000 0.000 0.233 179 G HA3 -0.227 3.733 3.960 -0.000 0.000 0.233 179 G C -0.878 173.995 174.900 -0.045 0.000 1.352 179 G CA -0.448 44.619 45.100 -0.055 0.000 0.879 179 G HN 0.056 nan 8.290 nan 0.000 0.567 180 L N 0.666 121.879 121.223 -0.015 0.000 2.376 180 L HA 0.631 4.971 4.340 -0.000 0.000 0.258 180 L C -1.632 175.250 176.870 0.020 0.000 1.013 180 L CA -1.866 52.982 54.840 0.013 0.000 0.822 180 L CB 2.155 44.235 42.059 0.035 0.000 1.388 180 L HN 0.736 nan 8.230 nan 0.000 0.413 181 P HA 0.370 nan 4.420 nan 0.000 0.274 181 P C -1.309 176.004 177.300 0.022 0.000 1.256 181 P CA -0.378 62.718 63.100 -0.007 0.000 0.795 181 P CB 0.964 32.613 31.700 -0.086 0.000 1.038 182 L N -0.084 121.134 121.223 -0.009 0.000 2.342 182 L HA 0.486 4.826 4.340 -0.000 0.000 0.271 182 L C -0.186 176.652 176.870 -0.053 0.000 1.008 182 L CA -0.850 54.037 54.840 0.078 0.000 0.818 182 L CB 1.147 43.288 42.059 0.136 0.000 1.296 182 L HN 0.265 nan 8.230 nan 0.000 0.427 183 F N 0.954 120.946 119.950 0.069 0.000 2.469 183 F HA 0.553 5.080 4.527 -0.000 0.000 0.332 183 F C -0.102 175.736 175.800 0.062 0.000 1.103 183 F CA -0.788 57.245 58.000 0.055 0.000 0.979 183 F CB 2.108 41.128 39.000 0.034 0.000 1.137 183 F HN -0.043 nan 8.300 nan 0.000 0.463 184 V N 3.875 123.892 119.914 0.171 0.000 2.444 184 V HA 0.474 4.594 4.120 -0.000 0.000 0.294 184 V C -0.787 175.331 176.094 0.040 0.000 1.022 184 V CA -0.960 61.392 62.300 0.087 0.000 0.850 184 V CB 1.669 33.514 31.823 0.036 0.000 0.992 184 V HN 0.713 nan 8.190 nan 0.000 0.426 185 K N 4.776 125.174 120.400 -0.003 0.000 2.469 185 K HA 0.658 4.978 4.320 -0.000 0.000 0.254 185 K C -3.201 173.336 176.600 -0.107 0.000 0.939 185 K CA -2.209 54.049 56.287 -0.048 0.000 0.812 185 K CB 2.311 34.795 32.500 -0.027 0.000 1.301 185 K HN 0.231 nan 8.250 nan 0.000 0.433 186 P HA -0.079 nan 4.420 nan 0.000 0.266 186 P C 0.221 177.463 177.300 -0.096 0.000 1.195 186 P CA 0.132 63.160 63.100 -0.119 0.000 0.768 186 P CB 0.744 32.408 31.700 -0.061 0.000 0.838 187 A N 3.626 126.392 122.820 -0.090 0.000 1.902 187 A HA -0.165 4.155 4.320 -0.000 0.000 0.217 187 A C 0.578 178.133 177.584 -0.049 0.000 1.181 187 A CA 1.550 53.548 52.037 -0.064 0.000 0.623 187 A CB -1.035 17.943 19.000 -0.036 0.000 0.818 187 A HN 0.666 nan 8.150 nan 0.000 0.443 188 N N -0.246 118.434 118.700 -0.034 0.000 2.626 188 N HA 0.513 5.253 4.740 -0.000 0.000 0.242 188 N C -0.841 174.658 175.510 -0.017 0.000 1.005 188 N CA -0.166 52.872 53.050 -0.019 0.000 0.905 188 N CB 1.324 39.811 38.487 0.000 0.000 1.128 188 N HN 0.346 nan 8.380 nan 0.000 0.512 189 Q N -0.142 119.638 119.800 -0.034 0.000 2.482 189 Q HA 0.596 4.936 4.340 -0.000 0.000 0.286 189 Q C 0.229 176.203 176.000 -0.043 0.000 1.007 189 Q CA -0.664 55.114 55.803 -0.043 0.000 0.801 189 Q CB 1.609 30.288 28.738 -0.098 0.000 1.455 189 Q HN 0.424 nan 8.270 nan 0.000 0.398 190 G N -0.573 108.205 108.800 -0.036 0.000 2.556 190 G HA2 0.005 3.965 3.960 -0.000 0.000 0.209 190 G HA3 0.005 3.965 3.960 -0.000 0.000 0.209 190 G C 0.679 175.552 174.900 -0.045 0.000 1.159 190 G CA 0.540 45.624 45.100 -0.027 0.000 0.828 190 G HN 0.479 nan 8.290 nan 0.000 0.553 191 S N 0.342 116.007 115.700 -0.059 0.000 2.572 191 S HA 0.266 4.736 4.470 -0.000 0.000 0.228 191 S C 1.471 176.028 174.600 -0.072 0.000 0.963 191 S CA 1.038 59.203 58.200 -0.058 0.000 0.939 191 S CB -0.140 63.033 63.200 -0.045 0.000 0.804 191 S HN 1.166 nan 8.310 nan 0.000 0.480 192 S N -1.136 114.510 115.700 -0.090 0.000 2.931 192 S HA -0.162 4.308 4.470 -0.000 0.000 0.271 192 S C 0.057 174.570 174.600 -0.145 0.000 1.309 192 S CA 0.472 58.620 58.200 -0.086 0.000 1.181 192 S CB -2.279 60.896 63.200 -0.042 0.000 1.435 192 S HN 0.236 nan 8.310 nan 0.000 0.670 193 V N 2.528 122.312 119.914 -0.216 0.000 2.557 193 V HA 0.460 4.580 4.120 -0.000 0.000 0.301 193 V C 1.950 177.669 176.094 -0.625 0.000 1.026 193 V CA 1.949 64.013 62.300 -0.392 0.000 1.137 193 V CB 0.099 31.665 31.823 -0.427 0.000 0.917 193 V HN 2.015 nan 8.190 nan 0.000 0.484 194 G N 4.064 112.517 108.800 -0.578 0.000 2.179 194 G HA2 -0.203 3.757 3.960 -0.000 0.000 0.260 194 G HA3 -0.203 3.757 3.960 -0.000 0.000 0.260 194 G C 0.072 174.868 174.900 -0.173 0.000 0.977 194 G CA 0.046 44.887 45.100 -0.431 0.000 0.641 194 G HN 0.855 nan 8.290 nan 0.000 0.533 195 V N 1.119 120.956 119.914 -0.128 0.000 2.583 195 V HA 0.625 4.745 4.120 -0.000 0.000 0.287 195 V C 0.572 176.670 176.094 0.008 0.000 1.051 195 V CA 0.353 62.639 62.300 -0.024 0.000 1.010 195 V CB 1.616 33.454 31.823 0.025 0.000 0.988 195 V HN 0.384 nan 8.190 nan 0.000 0.478 196 S N 3.587 119.302 115.700 0.025 0.000 2.547 196 S HA 0.455 4.925 4.470 -0.000 0.000 0.281 196 S C -0.596 173.935 174.600 -0.116 0.000 1.118 196 S CA -0.852 57.335 58.200 -0.022 0.000 0.947 196 S CB 1.692 64.874 63.200 -0.030 0.000 1.053 196 S HN 0.725 nan 8.310 nan 0.000 0.482 197 K N 2.474 122.726 120.400 -0.247 0.000 2.248 197 K HA 0.551 4.871 4.320 -0.000 0.000 0.281 197 K C -1.278 175.137 176.600 -0.307 0.000 1.054 197 K CA -0.342 55.588 56.287 -0.596 0.000 0.903 197 K CB 0.574 32.722 32.500 -0.586 0.000 1.077 197 K HN 0.394 nan 8.250 nan 0.000 0.474 198 V N 3.671 123.433 119.914 -0.254 0.000 2.459 198 V HA 0.405 4.525 4.120 -0.000 0.000 0.295 198 V C 0.320 176.396 176.094 -0.030 0.000 1.029 198 V CA -0.367 61.895 62.300 -0.063 0.000 0.874 198 V CB 1.409 33.291 31.823 0.098 0.000 0.985 198 V HN 0.981 nan 8.190 nan 0.000 0.438 199 A N 4.469 127.280 122.820 -0.016 0.000 2.469 199 A HA 0.485 4.805 4.320 -0.000 0.000 0.245 199 A C 0.412 178.029 177.584 0.054 0.000 1.221 199 A CA 0.401 52.448 52.037 0.017 0.000 0.946 199 A CB -0.128 18.862 19.000 -0.017 0.000 1.049 199 A HN 1.002 nan 8.150 nan 0.000 0.529 200 N N -2.750 115.922 118.700 -0.046 0.000 3.227 200 N HA 0.095 4.835 4.740 -0.000 0.000 0.241 200 N C 0.128 175.100 175.510 -0.897 0.000 1.480 200 N CA -0.343 52.541 53.050 -0.277 0.000 0.886 200 N CB 0.212 38.611 38.487 -0.147 0.000 1.406 200 N HN -0.226 nan 8.380 nan 0.000 0.514 201 E N -0.101 119.344 120.200 -1.257 0.000 2.097 201 E HA -0.213 4.137 4.350 -0.000 0.000 0.196 201 E C 1.571 177.929 176.600 -0.403 0.000 1.000 201 E CA 1.979 57.702 56.400 -1.127 0.000 0.804 201 E CB -0.415 28.995 29.700 -0.483 0.000 0.740 201 E HN 0.660 nan 8.360 nan 0.000 0.454 202 A N 0.594 123.265 122.820 -0.249 0.000 1.968 202 A HA -0.174 4.146 4.320 -0.000 0.000 0.217 202 A C 2.079 179.614 177.584 -0.080 0.000 1.169 202 A CA 1.264 53.235 52.037 -0.111 0.000 0.638 202 A CB -0.339 18.615 19.000 -0.077 0.000 0.812 202 A HN 0.245 nan 8.150 nan 0.000 0.446 203 Q N -2.094 117.646 119.800 -0.100 0.000 2.123 203 Q HA -0.145 4.194 4.340 -0.000 0.000 0.199 203 Q C 1.973 177.970 176.000 -0.006 0.000 0.966 203 Q CA 1.552 57.325 55.803 -0.050 0.000 0.845 203 Q CB -0.306 28.401 28.738 -0.052 0.000 0.907 203 Q HN 0.826 nan 8.270 nan 0.000 0.439 204 Y N 1.712 121.929 120.300 -0.138 0.000 2.114 204 Y HA -0.268 4.282 4.550 -0.000 0.000 0.284 204 Y C 2.123 178.034 175.900 0.018 0.000 1.143 204 Y CA 1.867 59.947 58.100 -0.034 0.000 1.135 204 Y CB -0.091 38.376 38.460 0.010 0.000 0.980 204 Y HN 0.054 nan 8.280 nan 0.000 0.499 205 Q N -0.616 119.161 119.800 -0.038 0.000 2.170 205 Q HA -0.273 4.067 4.340 -0.000 0.000 0.203 205 Q C 2.257 178.218 176.000 -0.066 0.000 0.976 205 Q CA 1.790 57.554 55.803 -0.065 0.000 0.858 205 Q CB -0.142 28.627 28.738 0.052 0.000 0.907 205 Q HN 0.466 nan 8.270 nan 0.000 0.433 206 Q N -0.223 119.550 119.800 -0.045 0.000 2.137 206 Q HA -0.021 4.319 4.340 -0.000 0.000 0.198 206 Q C 1.798 177.783 176.000 -0.026 0.000 0.960 206 Q CA 1.410 57.201 55.803 -0.021 0.000 0.847 206 Q CB -0.148 28.582 28.738 -0.013 0.000 0.915 206 Q HN 0.390 nan 8.270 nan 0.000 0.448 207 A N -0.772 122.013 122.820 -0.058 0.000 1.898 207 A HA -0.099 4.221 4.320 -0.000 0.000 0.216 207 A C 2.214 179.754 177.584 -0.073 0.000 1.181 207 A CA 1.414 53.420 52.037 -0.052 0.000 0.620 207 A CB -0.792 18.179 19.000 -0.047 0.000 0.819 207 A HN 0.235 nan 8.150 nan 0.000 0.442 208 V N 0.018 119.832 119.914 -0.166 0.000 2.287 208 V HA -0.287 3.833 4.120 -0.000 0.000 0.248 208 V C 3.069 179.226 176.094 0.104 0.000 1.053 208 V CA 2.100 64.330 62.300 -0.117 0.000 1.027 208 V CB -1.206 30.458 31.823 -0.265 0.000 0.646 208 V HN 0.611 nan 8.190 nan 0.000 0.447 209 A N -0.561 122.309 122.820 0.084 0.000 1.972 209 A HA -0.179 4.141 4.320 -0.000 0.000 0.219 209 A C 2.135 179.807 177.584 0.147 0.000 1.169 209 A CA 1.980 54.103 52.037 0.143 0.000 0.635 209 A CB -0.511 18.534 19.000 0.076 0.000 0.810 209 A HN 0.450 nan 8.150 nan 0.000 0.446 210 L N -0.269 121.017 121.223 0.105 0.000 2.027 210 L HA 0.002 4.342 4.340 -0.000 0.000 0.206 210 L C 2.668 179.670 176.870 0.220 0.000 1.074 210 L CA 2.179 57.106 54.840 0.146 0.000 0.745 210 L CB -0.904 41.227 42.059 0.120 0.000 0.898 210 L HN 0.319 nan 8.230 nan 0.000 0.433 211 A N -1.176 121.708 122.820 0.106 0.000 1.933 211 A HA -0.207 4.113 4.320 -0.000 0.000 0.218 211 A C 2.135 179.731 177.584 0.019 0.000 1.175 211 A CA 1.706 53.768 52.037 0.042 0.000 0.628 211 A CB -1.170 17.736 19.000 -0.155 0.000 0.814 211 A HN 0.492 nan 8.150 nan 0.000 0.444 212 F N 0.319 120.306 119.950 0.061 0.000 2.641 212 F HA -0.063 4.464 4.527 -0.000 0.000 0.298 212 F C 2.117 177.909 175.800 -0.013 0.000 1.146 212 F CA 1.074 59.089 58.000 0.025 0.000 1.464 212 F CB 0.043 39.050 39.000 0.012 0.000 1.101 212 F HN 0.358 nan 8.300 nan 0.000 0.585 213 E N -1.033 119.236 120.200 0.115 0.000 2.371 213 E HA -0.061 4.289 4.350 -0.000 0.000 0.194 213 E C 1.161 177.564 176.600 -0.328 0.000 1.012 213 E CA 0.607 56.933 56.400 -0.124 0.000 0.860 213 E CB -0.014 29.540 29.700 -0.243 0.000 0.811 213 E HN 0.432 nan 8.360 nan 0.000 0.502 214 F N 0.134 120.061 119.950 -0.038 0.000 2.717 214 F HA 0.230 4.757 4.527 -0.000 0.000 0.297 214 F C 0.613 176.338 175.800 -0.125 0.000 1.113 214 F CA -0.127 57.831 58.000 -0.070 0.000 1.319 214 F CB 0.890 39.855 39.000 -0.059 0.000 1.097 214 F HN -0.165 nan 8.300 nan 0.000 0.595 215 D N -2.598 117.794 120.400 -0.013 0.000 2.639 215 D HA 0.181 4.821 4.640 -0.000 0.000 0.271 215 D C -0.379 175.856 176.300 -0.108 0.000 1.254 215 D CA -0.549 53.370 54.000 -0.135 0.000 0.810 215 D CB 0.776 41.541 40.800 -0.059 0.000 1.351 215 D HN -0.008 nan 8.370 nan 0.000 0.427 216 H N -0.155 119.001 119.070 0.143 0.000 2.539 216 H HA 0.306 4.862 4.556 0.000 0.000 0.269 216 H C 0.032 175.526 175.328 0.277 0.000 0.980 216 H CA 0.261 56.455 56.048 0.243 0.000 1.152 216 H CB 0.639 30.494 29.762 0.155 0.000 1.407 216 H HN -0.183 nan 8.280 nan 0.000 0.564 217 K N 1.046 121.533 120.400 0.144 0.000 2.482 217 K HA 0.455 4.775 4.320 -0.000 0.000 0.251 217 K C -1.739 174.739 176.600 -0.203 0.000 0.936 217 K CA -0.670 55.646 56.287 0.049 0.000 0.791 217 K CB 2.300 34.849 32.500 0.082 0.000 1.213 217 K HN -0.135 nan 8.250 nan 0.000 0.428 218 V N 3.852 123.578 119.914 -0.313 0.000 2.531 218 V HA 0.360 4.480 4.120 -0.000 0.000 0.301 218 V C -0.602 175.404 176.094 -0.145 0.000 1.034 218 V CA -0.978 61.092 62.300 -0.383 0.000 0.865 218 V CB 1.853 33.202 31.823 -0.791 0.000 0.995 218 V HN 0.498 nan 8.190 nan 0.000 0.424 219 V N 5.645 125.507 119.914 -0.085 0.000 2.407 219 V HA 0.411 4.531 4.120 -0.000 0.000 0.278 219 V C -0.120 176.006 176.094 0.054 0.000 1.037 219 V CA -0.370 61.936 62.300 0.010 0.000 0.900 219 V CB 1.804 33.601 31.823 -0.044 0.000 0.983 219 V HN 0.622 nan 8.190 nan 0.000 0.459 220 V N 5.384 125.374 119.914 0.126 0.000 2.357 220 V HA 0.449 4.569 4.120 -0.000 0.000 0.284 220 V C -0.055 176.163 176.094 0.207 0.000 1.018 220 V CA -0.603 61.797 62.300 0.166 0.000 0.841 220 V CB 1.384 33.322 31.823 0.192 0.000 0.991 220 V HN 0.891 nan 8.190 nan 0.000 0.437 221 E N 2.764 123.092 120.200 0.213 0.000 2.212 221 E HA 0.351 4.701 4.350 -0.000 0.000 0.268 221 E C -0.553 176.172 176.600 0.208 0.000 0.902 221 E CA -0.703 55.828 56.400 0.218 0.000 0.779 221 E CB 2.363 32.168 29.700 0.176 0.000 1.172 221 E HN 0.717 nan 8.360 nan 0.000 0.409 222 Q N 1.462 121.358 119.800 0.160 0.000 2.330 222 Q HA 0.096 4.436 4.340 -0.000 0.000 0.279 222 Q C -0.147 175.937 176.000 0.139 0.000 1.024 222 Q CA -0.153 55.724 55.803 0.122 0.000 0.900 222 Q CB 0.576 29.360 28.738 0.077 0.000 1.221 222 Q HN 0.699 nan 8.270 nan 0.000 0.396 223 G N 4.689 113.597 108.800 0.179 0.000 2.378 223 G HA2 0.339 4.298 3.960 -0.000 0.000 0.255 223 G HA3 0.339 4.298 3.960 -0.000 0.000 0.255 223 G C -0.383 174.506 174.900 -0.018 0.000 1.270 223 G CA -0.533 44.703 45.100 0.226 0.000 0.876 223 G HN 0.595 nan 8.290 nan 0.000 0.521 224 I N 1.707 122.119 120.570 -0.264 0.000 2.377 224 I HA 0.290 4.460 4.170 -0.000 0.000 0.293 224 I C 0.202 176.073 176.117 -0.411 0.000 0.987 224 I CA -0.861 60.211 61.300 -0.379 0.000 1.185 224 I CB 1.740 39.366 38.000 -0.623 0.000 1.341 224 I HN 0.409 nan 8.210 nan 0.000 0.455 225 K N 4.598 124.871 120.400 -0.212 0.000 2.234 225 K HA 0.743 5.063 4.320 -0.000 0.000 0.277 225 K C 0.137 176.675 176.600 -0.103 0.000 1.038 225 K CA -0.491 55.711 56.287 -0.142 0.000 0.888 225 K CB 2.005 34.468 32.500 -0.062 0.000 1.091 225 K HN 0.931 nan 8.250 nan 0.000 0.467 226 G N 1.737 110.493 108.800 -0.074 0.000 2.316 226 G HA2 0.086 4.046 3.960 -0.000 0.000 0.296 226 G HA3 0.086 4.046 3.960 -0.000 0.000 0.296 226 G C -1.503 173.442 174.900 0.076 0.000 1.399 226 G CA -1.180 43.931 45.100 0.018 0.000 0.833 226 G HN 0.504 nan 8.290 nan 0.000 0.565 227 R N 0.273 120.826 120.500 0.088 0.000 2.531 227 R HA 0.442 4.782 4.340 -0.000 0.000 0.273 227 R C -0.684 175.695 176.300 0.132 0.000 1.070 227 R CA -0.498 55.654 56.100 0.087 0.000 1.112 227 R CB 1.314 31.639 30.300 0.042 0.000 1.049 227 R HN 0.554 nan 8.270 nan 0.000 0.508 228 E N 2.277 122.538 120.200 0.100 0.000 2.130 228 E HA 0.277 4.627 4.350 -0.000 0.000 0.284 228 E C -0.278 176.307 176.600 -0.025 0.000 1.018 228 E CA -0.317 56.110 56.400 0.046 0.000 0.817 228 E CB 1.008 30.734 29.700 0.044 0.000 1.078 228 E HN 0.279 nan 8.360 nan 0.000 0.396 229 I N 2.451 122.979 120.570 -0.070 0.000 2.569 229 I HA 0.341 4.511 4.170 -0.000 0.000 0.296 229 I C 0.046 176.099 176.117 -0.108 0.000 1.028 229 I CA -0.659 60.596 61.300 -0.076 0.000 1.082 229 I CB 1.832 39.795 38.000 -0.061 0.000 1.264 229 I HN 0.507 nan 8.210 nan 0.000 0.429 230 E N 3.133 123.272 120.200 -0.101 0.000 2.317 230 E HA 0.539 4.889 4.350 -0.000 0.000 0.270 230 E C -1.583 174.942 176.600 -0.126 0.000 0.885 230 E CA -0.580 55.757 56.400 -0.105 0.000 0.760 230 E CB 3.148 32.796 29.700 -0.086 0.000 1.227 230 E HN 0.575 nan 8.360 nan 0.000 0.434 231 C N 1.860 121.087 119.300 -0.122 0.000 2.609 231 C HA 0.769 5.229 4.460 -0.000 0.000 0.313 231 C C -0.706 174.182 174.990 -0.169 0.000 1.175 231 C CA -0.229 58.680 59.018 -0.182 0.000 1.434 231 C CB 0.210 27.857 27.740 -0.155 0.000 2.005 231 C HN 0.843 nan 8.230 nan 0.000 0.471 232 A N 4.862 127.464 122.820 -0.364 0.000 2.301 232 A HA 0.724 5.044 4.320 -0.000 0.000 0.298 232 A C -0.653 176.821 177.584 -0.185 0.000 1.185 232 A CA -0.268 51.556 52.037 -0.355 0.000 0.830 232 A CB 0.664 19.006 19.000 -1.096 0.000 1.112 232 A HN 1.016 nan 8.150 nan 0.000 0.508 233 V N 3.267 123.308 119.914 0.212 0.000 2.555 233 V HA 0.594 4.714 4.120 -0.000 0.000 0.302 233 V C -0.522 175.771 176.094 0.331 0.000 1.038 233 V CA -0.517 61.844 62.300 0.102 0.000 0.887 233 V CB 1.366 32.995 31.823 -0.323 0.000 0.991 233 V HN 0.854 nan 8.190 nan 0.000 0.434 234 L N 3.814 125.205 121.223 0.279 0.000 2.401 234 L HA 1.053 5.393 4.340 -0.000 0.000 0.266 234 L C 0.014 176.898 176.870 0.023 0.000 0.991 234 L CA 0.961 55.917 54.840 0.194 0.000 0.818 234 L CB 1.816 43.875 42.059 0.001 0.000 1.321 234 L HN 1.077 nan 8.230 nan 0.000 0.413 235 G N 2.929 111.766 108.800 0.063 0.000 2.384 235 G HA2 -0.091 3.869 3.960 -0.000 0.000 0.668 235 G HA3 -0.091 3.869 3.960 -0.000 0.000 0.668 235 G C -0.789 174.197 174.900 0.144 0.000 1.280 235 G CA -0.103 45.027 45.100 0.050 0.000 0.992 235 G HN 0.738 nan 8.290 nan 0.000 0.512 236 N N -0.642 118.118 118.700 0.100 0.000 2.528 236 N HA 0.165 4.905 4.740 -0.000 0.000 0.208 236 N C 1.399 176.984 175.510 0.125 0.000 1.218 236 N CA 0.560 53.680 53.050 0.116 0.000 1.112 236 N CB -0.261 38.249 38.487 0.039 0.000 1.423 236 N HN 0.471 nan 8.380 nan 0.000 0.497 237 D N 0.771 121.211 120.400 0.066 0.000 2.144 237 D HA -0.097 4.543 4.640 -0.000 0.000 0.199 237 D C 0.326 176.661 176.300 0.059 0.000 0.984 237 D CA 1.086 55.120 54.000 0.058 0.000 0.834 237 D CB -0.279 40.539 40.800 0.030 0.000 0.955 237 D HN 0.468 nan 8.370 nan 0.000 0.465 238 N N 0.414 119.141 118.700 0.044 0.000 2.918 238 N HA 0.187 4.927 4.740 -0.000 0.000 0.270 238 N C -2.788 172.732 175.510 0.018 0.000 1.536 238 N CA -1.253 51.815 53.050 0.030 0.000 0.877 238 N CB 1.360 39.858 38.487 0.018 0.000 1.190 238 N HN -0.201 nan 8.380 nan 0.000 0.492 239 P HA 0.061 nan 4.420 nan 0.000 0.271 239 P C -0.976 176.299 177.300 -0.042 0.000 1.216 239 P CA 0.127 63.188 63.100 -0.065 0.000 0.776 239 P CB 0.969 32.550 31.700 -0.199 0.000 0.881 240 Q N 0.889 120.693 119.800 0.006 0.000 2.312 240 Q HA 0.629 4.969 4.340 -0.000 0.000 0.263 240 Q C -0.501 175.610 176.000 0.186 0.000 0.995 240 Q CA -0.820 55.054 55.803 0.118 0.000 0.853 240 Q CB 2.704 31.559 28.738 0.195 0.000 1.300 240 Q HN 0.517 nan 8.270 nan 0.000 0.448 241 A N 1.855 124.718 122.820 0.071 0.000 2.276 241 A HA 0.513 4.833 4.320 -0.000 0.000 0.316 241 A C 0.502 177.907 177.584 -0.298 0.000 1.229 241 A CA -0.457 51.522 52.037 -0.097 0.000 0.851 241 A CB 0.599 19.531 19.000 -0.113 0.000 1.165 241 A HN 0.801 nan 8.150 nan 0.000 0.513 242 S N 2.017 117.191 115.700 -0.877 0.000 2.617 242 S HA 0.315 4.785 4.470 -0.000 0.000 0.255 242 S C 0.716 174.987 174.600 -0.548 0.000 1.318 242 S CA 0.495 57.983 58.200 -1.188 0.000 0.978 242 S CB 0.200 62.297 63.200 -1.838 0.000 0.961 242 S HN 0.970 nan 8.310 nan 0.000 0.582 243 T N -0.223 114.077 114.554 -0.424 0.000 2.860 243 T HA 0.246 4.596 4.350 -0.000 0.000 0.299 243 T C 0.140 174.678 174.700 -0.271 0.000 1.045 243 T CA -0.501 61.443 62.100 -0.261 0.000 1.071 243 T CB -0.566 68.195 68.868 -0.178 0.000 0.985 243 T HN 0.747 nan 8.240 nan 0.000 0.537 244 C N 2.924 122.112 119.300 -0.187 0.000 2.604 244 C HA 0.731 5.191 4.460 -0.000 0.000 0.396 244 C C 1.194 176.100 174.990 -0.140 0.000 1.282 244 C CA -0.566 58.354 59.018 -0.162 0.000 2.292 244 C CB 0.012 27.683 27.740 -0.116 0.000 2.633 244 C HN 1.003 nan 8.230 nan 0.000 0.620 245 G N 0.762 109.484 108.800 -0.130 0.000 2.537 245 G HA2 0.649 4.609 3.960 -0.000 0.000 0.308 245 G HA3 0.649 4.609 3.960 -0.000 0.000 0.308 245 G C -1.738 173.115 174.900 -0.077 0.000 1.237 245 G CA -0.200 44.839 45.100 -0.101 0.000 0.968 245 G HN 0.795 nan 8.290 nan 0.000 0.481 246 E N -0.430 119.736 120.200 -0.058 0.000 2.288 246 E HA 0.522 4.872 4.350 -0.000 0.000 0.268 246 E C -0.558 176.022 176.600 -0.033 0.000 0.885 246 E CA -0.887 55.488 56.400 -0.042 0.000 0.767 246 E CB 1.985 31.667 29.700 -0.031 0.000 1.220 246 E HN 0.527 nan 8.360 nan 0.000 0.427 247 I N 1.396 121.951 120.570 -0.024 0.000 2.354 247 I HA 0.429 4.599 4.170 -0.000 0.000 0.286 247 I C -0.856 175.260 176.117 -0.001 0.000 1.007 247 I CA -1.079 60.212 61.300 -0.015 0.000 1.167 247 I CB 1.339 39.330 38.000 -0.015 0.000 1.320 247 I HN 0.123 nan 8.210 nan 0.000 0.458 248 V N 7.299 127.211 119.914 -0.002 0.000 2.353 248 V HA 0.292 4.412 4.120 -0.000 0.000 0.264 248 V C 0.568 176.667 176.094 0.007 0.000 1.049 248 V CA -0.286 62.017 62.300 0.004 0.000 0.896 248 V CB 0.744 32.567 31.823 -0.001 0.000 1.025 248 V HN 0.615 nan 8.190 nan 0.000 0.475 269 V N 5.449 125.344 119.914 -0.032 0.000 2.482 269 V HA 0.680 4.800 4.120 -0.000 0.000 0.295 269 V C -0.601 175.465 176.094 -0.046 0.000 1.026 269 V CA -0.546 61.733 62.300 -0.034 0.000 0.856 269 V CB 2.100 33.906 31.823 -0.029 0.000 1.001 269 V HN 0.617 nan 8.190 nan 0.000 0.424 270 V N 6.464 126.348 119.914 -0.049 0.000 2.531 270 V HA 0.529 4.649 4.120 -0.000 0.000 0.301 270 V C -2.094 173.968 176.094 -0.054 0.000 1.034 270 V CA -1.439 60.824 62.300 -0.062 0.000 0.865 270 V CB 2.046 33.825 31.823 -0.073 0.000 0.995 270 V HN 0.801 nan 8.190 nan 0.000 0.424 271 P HA 0.478 nan 4.420 nan 0.000 0.274 271 P C -0.406 176.858 177.300 -0.059 0.000 1.246 271 P CA -0.320 62.738 63.100 -0.070 0.000 0.795 271 P CB 0.563 32.223 31.700 -0.066 0.000 1.006 272 A N 1.298 124.079 122.820 -0.065 0.000 2.440 272 A HA 0.107 4.427 4.320 -0.000 0.000 0.251 272 A C 0.042 177.601 177.584 -0.041 0.000 1.089 272 A CA -0.262 51.745 52.037 -0.051 0.000 0.779 272 A CB -0.367 18.600 19.000 -0.054 0.000 1.022 272 A HN 0.563 nan 8.150 nan 0.000 0.492 273 Q N 1.232 121.013 119.800 -0.031 0.000 2.664 273 Q HA 0.419 4.759 4.340 -0.000 0.000 0.223 273 Q C -0.286 175.701 176.000 -0.022 0.000 1.298 273 Q CA 0.365 56.153 55.803 -0.025 0.000 0.965 273 Q CB -0.416 28.310 28.738 -0.020 0.000 1.510 273 Q HN 0.681 nan 8.270 nan 0.000 0.567 274 I N -2.513 118.042 120.570 -0.025 0.000 2.969 274 I HA 0.693 4.862 4.170 -0.000 0.000 0.307 274 I C -2.530 173.575 176.117 -0.021 0.000 1.149 274 I CA -3.379 57.908 61.300 -0.021 0.000 1.008 274 I CB 1.513 39.499 38.000 -0.024 0.000 1.232 274 I HN 0.071 nan 8.210 nan 0.000 0.435 275 P HA 0.047 nan 4.420 nan 0.000 0.264 275 P C 0.726 178.014 177.300 -0.020 0.000 1.183 275 P CA 0.198 63.289 63.100 -0.016 0.000 0.763 275 P CB 0.853 32.546 31.700 -0.012 0.000 0.807 276 S N 1.877 117.565 115.700 -0.020 0.000 2.419 276 S HA -0.177 4.293 4.470 -0.000 0.000 0.235 276 S C 1.492 176.079 174.600 -0.021 0.000 1.019 276 S CA 1.263 59.450 58.200 -0.023 0.000 0.982 276 S CB -0.347 62.842 63.200 -0.019 0.000 0.789 276 S HN 0.411 nan 8.310 nan 0.000 0.490 277 E N 0.275 120.466 120.200 -0.017 0.000 2.158 277 E HA -0.011 4.339 4.350 -0.000 0.000 0.191 277 E C 2.187 178.777 176.600 -0.016 0.000 0.982 277 E CA 0.731 57.122 56.400 -0.014 0.000 0.823 277 E CB -0.227 29.467 29.700 -0.010 0.000 0.766 277 E HN 0.439 nan 8.360 nan 0.000 0.468 278 V N 1.973 121.877 119.914 -0.017 0.000 2.323 278 V HA -0.214 3.906 4.120 -0.000 0.000 0.244 278 V C 2.263 178.341 176.094 -0.026 0.000 1.041 278 V CA 1.689 63.979 62.300 -0.017 0.000 1.025 278 V CB -0.698 31.116 31.823 -0.014 0.000 0.656 278 V HN 0.195 nan 8.190 nan 0.000 0.451 279 N N 0.973 119.653 118.700 -0.033 0.000 2.060 279 N HA -0.230 4.510 4.740 -0.000 0.000 0.195 279 N C 1.475 176.956 175.510 -0.049 0.000 1.028 279 N CA 2.139 55.160 53.050 -0.048 0.000 0.861 279 N CB -0.302 38.154 38.487 -0.051 0.000 1.029 279 N HN 0.444 nan 8.380 nan 0.000 0.428 280 D N -0.283 120.094 120.400 -0.038 0.000 2.178 280 D HA -0.120 4.520 4.640 -0.000 0.000 0.202 280 D C 1.734 178.017 176.300 -0.028 0.000 0.974 280 D CA 0.697 54.677 54.000 -0.034 0.000 0.841 280 D CB -0.214 40.571 40.800 -0.024 0.000 0.953 280 D HN 0.459 nan 8.370 nan 0.000 0.478 281 K N 0.685 121.071 120.400 -0.023 0.000 2.026 281 K HA -0.098 4.222 4.320 -0.000 0.000 0.208 281 K C 2.141 178.730 176.600 -0.020 0.000 1.048 281 K CA 0.861 57.138 56.287 -0.016 0.000 0.929 281 K CB -0.136 32.357 32.500 -0.011 0.000 0.713 281 K HN 0.075 nan 8.250 nan 0.000 0.439 282 I N 0.761 121.313 120.570 -0.029 0.000 2.252 282 I HA -0.253 3.917 4.170 -0.000 0.000 0.245 282 I C 2.470 178.560 176.117 -0.045 0.000 1.102 282 I CA 1.148 62.426 61.300 -0.037 0.000 1.385 282 I CB -0.166 37.805 38.000 -0.048 0.000 1.064 282 I HN 0.185 nan 8.210 nan 0.000 0.414 283 R N 0.729 121.196 120.500 -0.055 0.000 2.081 283 R HA -0.117 4.223 4.340 -0.000 0.000 0.235 283 R C 2.484 178.760 176.300 -0.041 0.000 1.131 283 R CA 1.486 57.547 56.100 -0.065 0.000 0.960 283 R CB -0.526 29.727 30.300 -0.078 0.000 0.856 283 R HN 0.344 nan 8.270 nan 0.000 0.436 284 A N 1.317 124.121 122.820 -0.026 0.000 1.902 284 A HA -0.153 4.167 4.320 -0.000 0.000 0.217 284 A C 2.173 179.756 177.584 -0.002 0.000 1.181 284 A CA 1.290 53.320 52.037 -0.011 0.000 0.623 284 A CB -0.542 18.454 19.000 -0.006 0.000 0.818 284 A HN 0.199 nan 8.150 nan 0.000 0.443 285 I N -0.364 120.204 120.570 -0.004 0.000 2.286 285 I HA -0.285 3.885 4.170 -0.000 0.000 0.248 285 I C 2.943 179.068 176.117 0.012 0.000 1.115 285 I CA 0.939 62.242 61.300 0.005 0.000 1.392 285 I CB -0.327 37.673 38.000 -0.000 0.000 1.065 285 I HN 0.391 nan 8.210 nan 0.000 0.418 286 A N 1.261 124.080 122.820 -0.002 0.000 1.902 286 A HA -0.178 4.142 4.320 -0.000 0.000 0.217 286 A C 2.210 179.823 177.584 0.049 0.000 1.181 286 A CA 1.325 53.369 52.037 0.012 0.000 0.623 286 A CB -0.540 18.445 19.000 -0.026 0.000 0.818 286 A HN 0.291 nan 8.150 nan 0.000 0.443 287 I N 0.110 120.690 120.570 0.017 0.000 2.179 287 I HA -0.282 3.888 4.170 -0.000 0.000 0.242 287 I C 2.598 178.778 176.117 0.104 0.000 1.088 287 I CA 1.624 62.944 61.300 0.033 0.000 1.357 287 I CB -1.762 36.238 38.000 0.001 0.000 1.051 287 I HN 0.497 nan 8.210 nan 0.000 0.409 288 Q N 0.641 120.483 119.800 0.070 0.000 2.096 288 Q HA -0.172 4.168 4.340 -0.000 0.000 0.204 288 Q C 2.431 178.482 176.000 0.086 0.000 0.982 288 Q CA 1.952 57.797 55.803 0.070 0.000 0.850 288 Q CB -0.279 28.486 28.738 0.044 0.000 0.901 288 Q HN 0.566 nan 8.270 nan 0.000 0.422 289 A N 0.221 123.093 122.820 0.087 0.000 1.902 289 A HA -0.216 4.104 4.320 -0.000 0.000 0.217 289 A C 1.887 179.543 177.584 0.119 0.000 1.181 289 A CA 1.243 53.328 52.037 0.080 0.000 0.623 289 A CB -0.847 18.189 19.000 0.060 0.000 0.818 289 A HN 0.488 nan 8.150 nan 0.000 0.443 290 Y N 0.553 120.864 120.300 0.020 0.000 2.181 290 Y HA -0.263 4.287 4.550 -0.000 0.000 0.288 290 Y C 2.626 178.542 175.900 0.026 0.000 1.146 290 Y CA 2.357 60.475 58.100 0.030 0.000 1.164 290 Y CB -0.187 38.301 38.460 0.046 0.000 0.982 290 Y HN 0.446 nan 8.280 nan 0.000 0.515 291 Q N -1.209 118.720 119.800 0.216 0.000 2.046 291 Q HA -0.158 4.182 4.340 -0.000 0.000 0.200 291 Q C 2.147 178.170 176.000 0.039 0.000 0.975 291 Q CA 2.025 57.897 55.803 0.116 0.000 0.836 291 Q CB -0.334 28.474 28.738 0.116 0.000 0.896 291 Q HN 0.364 nan 8.270 nan 0.000 0.428 292 T N 1.287 115.866 114.554 0.042 0.000 2.788 292 T HA -0.082 4.268 4.350 -0.000 0.000 0.268 292 T C 1.413 176.111 174.700 -0.004 0.000 1.044 292 T CA 0.756 62.868 62.100 0.021 0.000 1.139 292 T CB 0.027 68.910 68.868 0.026 0.000 0.867 292 T HN 0.101 nan 8.240 nan 0.000 0.454 293 L N 0.566 121.773 121.223 -0.026 0.000 2.591 293 L HA 0.249 4.589 4.340 -0.000 0.000 0.228 293 L C 1.856 178.670 176.870 -0.093 0.000 1.133 293 L CA 0.778 55.585 54.840 -0.055 0.000 0.880 293 L CB -1.355 40.666 42.059 -0.064 0.000 1.033 293 L HN 0.521 nan 8.230 nan 0.000 0.450 294 G N 0.272 109.012 108.800 -0.101 0.000 2.249 294 G HA2 -0.308 3.652 3.960 -0.000 0.000 0.273 294 G HA3 -0.308 3.652 3.960 -0.000 0.000 0.273 294 G C 0.637 175.416 174.900 -0.202 0.000 1.036 294 G CA 0.380 45.412 45.100 -0.113 0.000 0.824 294 G HN 0.397 nan 8.290 nan 0.000 0.504 295 C N -0.084 118.969 119.300 -0.412 0.000 2.700 295 C HA 0.697 5.157 4.460 -0.000 0.000 0.397 295 C C 1.130 175.834 174.990 -0.476 0.000 1.301 295 C CA 0.449 59.115 59.018 -0.586 0.000 2.219 295 C CB 0.610 27.657 27.740 -1.155 0.000 2.699 295 C HN 1.430 nan 8.230 nan 0.000 0.669 296 A N 1.056 123.734 122.820 -0.237 0.000 2.556 296 A HA 0.905 5.225 4.320 -0.000 0.000 0.294 296 A C 0.014 177.635 177.584 0.061 0.000 1.091 296 A CA 0.379 52.397 52.037 -0.031 0.000 0.704 296 A CB 0.696 19.665 19.000 -0.052 0.000 1.300 296 A HN 2.587 nan 8.150 nan 0.000 0.406 300 R N 1.312 121.979 120.500 0.279 0.000 2.346 300 R HA 0.646 4.986 4.340 -0.000 0.000 0.311 300 R C -1.364 175.009 176.300 0.122 0.000 0.983 300 R CA -0.396 55.853 56.100 0.249 0.000 0.880 300 R CB 1.391 31.834 30.300 0.239 0.000 1.100 300 R HN 0.563 nan 8.270 nan 0.000 0.453 301 V N 4.750 124.707 119.914 0.071 0.000 2.350 301 V HA 0.193 4.313 4.120 -0.000 0.000 0.276 301 V C -0.599 175.462 176.094 -0.055 0.000 1.028 301 V CA -0.671 61.638 62.300 0.015 0.000 0.860 301 V CB 1.452 33.290 31.823 0.025 0.000 0.990 301 V HN 0.731 nan 8.190 nan 0.000 0.453 302 D N 4.032 124.371 120.400 -0.102 0.000 2.233 302 D HA 0.557 5.197 4.640 -0.000 0.000 0.240 302 D C -0.075 176.052 176.300 -0.288 0.000 1.074 302 D CA 0.029 53.918 54.000 -0.184 0.000 0.838 302 D CB 2.184 42.864 40.800 -0.202 0.000 1.124 302 D HN 0.488 nan 8.370 nan 0.000 0.475 303 V N -1.240 118.487 119.914 -0.312 0.000 3.126 303 V HA 0.700 4.820 4.120 -0.000 0.000 0.314 303 V C -1.036 174.782 176.094 -0.460 0.000 1.138 303 V CA -0.974 61.109 62.300 -0.362 0.000 1.034 303 V CB 1.672 33.401 31.823 -0.156 0.000 1.075 303 V HN 0.169 nan 8.190 nan 0.000 0.442 304 F N 2.224 122.145 119.950 -0.049 0.000 2.420 304 F HA 0.743 5.270 4.527 -0.000 0.000 0.342 304 F C -0.187 175.593 175.800 -0.033 0.000 1.113 304 F CA -0.927 57.044 58.000 -0.047 0.000 1.059 304 F CB 1.657 40.624 39.000 -0.055 0.000 1.128 304 F HN 0.487 nan 8.300 nan 0.000 0.475 305 L N 4.473 125.787 121.223 0.153 0.000 2.277 305 L HA 0.464 4.804 4.340 -0.000 0.000 0.284 305 L C 0.356 177.271 176.870 0.075 0.000 1.028 305 L CA -0.236 54.652 54.840 0.080 0.000 0.835 305 L CB 0.399 42.480 42.059 0.038 0.000 1.215 305 L HN 0.750 nan 8.230 nan 0.000 0.425 306 T N 1.608 116.199 114.554 0.062 0.000 2.788 306 T HA 0.450 4.800 4.350 -0.000 0.000 0.287 306 T C 1.273 175.986 174.700 0.021 0.000 1.007 306 T CA -0.081 62.040 62.100 0.034 0.000 1.005 306 T CB 1.109 69.993 68.868 0.026 0.000 1.012 306 T HN 0.717 nan 8.240 nan 0.000 0.530 307 A N 0.071 122.898 122.820 0.012 0.000 2.216 307 A HA 0.056 4.376 4.320 -0.000 0.000 0.214 307 A C 1.541 179.129 177.584 0.008 0.000 1.160 307 A CA 0.780 52.822 52.037 0.008 0.000 0.725 307 A CB -0.540 18.462 19.000 0.004 0.000 0.784 307 A HN 0.848 nan 8.150 nan 0.000 0.472 308 D N -0.130 120.276 120.400 0.010 0.000 2.388 308 D HA 0.059 4.699 4.640 -0.000 0.000 0.221 308 D C -0.151 176.155 176.300 0.011 0.000 1.133 308 D CA -0.107 53.898 54.000 0.009 0.000 0.831 308 D CB -0.027 40.779 40.800 0.009 0.000 0.962 308 D HN 0.256 nan 8.370 nan 0.000 0.502 309 N N 1.497 120.204 118.700 0.013 0.000 2.708 309 N HA -0.223 4.517 4.740 -0.000 0.000 0.251 309 N C 0.063 175.583 175.510 0.017 0.000 1.123 309 N CA 0.626 53.684 53.050 0.013 0.000 0.739 309 N CB -1.202 37.290 38.487 0.007 0.000 1.113 309 N HN 0.510 nan 8.380 nan 0.000 0.561 310 E N 0.391 120.604 120.200 0.022 0.000 2.360 310 E HA 0.214 4.564 4.350 -0.000 0.000 0.269 310 E C -0.484 176.139 176.600 0.038 0.000 1.022 310 E CA -0.181 56.235 56.400 0.028 0.000 0.887 310 E CB 0.694 30.412 29.700 0.030 0.000 0.990 310 E HN 0.030 nan 8.360 nan 0.000 0.426 311 V N 5.664 125.598 119.914 0.033 0.000 2.333 311 V HA 0.188 4.308 4.120 -0.000 0.000 0.274 311 V C -0.247 175.874 176.094 0.045 0.000 1.028 311 V CA -0.654 61.666 62.300 0.034 0.000 0.851 311 V CB 1.326 33.156 31.823 0.012 0.000 1.000 311 V HN 0.430 nan 8.190 nan 0.000 0.456 312 V N 6.785 126.746 119.914 0.078 0.000 2.357 312 V HA 0.447 4.567 4.120 -0.000 0.000 0.284 312 V C 0.080 176.195 176.094 0.034 0.000 1.018 312 V CA -0.506 61.854 62.300 0.100 0.000 0.841 312 V CB 1.699 33.642 31.823 0.200 0.000 0.991 312 V HN 0.680 nan 8.190 nan 0.000 0.437 313 I N 4.306 124.871 120.570 -0.008 0.000 2.452 313 I HA 0.153 4.323 4.170 -0.000 0.000 0.287 313 I C 1.327 177.371 176.117 -0.122 0.000 1.079 313 I CA 0.136 61.386 61.300 -0.083 0.000 1.387 313 I CB 0.658 38.628 38.000 -0.049 0.000 1.404 313 I HN 0.668 nan 8.210 nan 0.000 0.522 314 N N 5.056 123.589 118.700 -0.279 0.000 2.258 314 N HA -0.000 4.740 4.740 -0.000 0.000 0.183 314 N C 0.093 175.494 175.510 -0.182 0.000 1.029 314 N CA 1.011 53.890 53.050 -0.284 0.000 0.857 314 N CB 0.486 38.603 38.487 -0.616 0.000 1.008 314 N HN 0.705 nan 8.380 nan 0.000 0.433 315 E N -0.806 119.289 120.200 -0.176 0.000 2.372 315 E HA 0.328 4.678 4.350 -0.000 0.000 0.279 315 E C -1.652 174.903 176.600 -0.075 0.000 0.946 315 E CA -0.704 55.627 56.400 -0.115 0.000 0.769 315 E CB 1.139 30.771 29.700 -0.114 0.000 1.230 315 E HN -0.032 nan 8.360 nan 0.000 0.442 316 I N 3.373 123.917 120.570 -0.044 0.000 2.362 316 I HA 0.323 4.493 4.170 -0.000 0.000 0.289 316 I C -0.474 175.645 176.117 0.003 0.000 0.994 316 I CA -0.807 60.490 61.300 -0.005 0.000 1.158 316 I CB 1.004 39.005 38.000 0.001 0.000 1.315 316 I HN 0.430 nan 8.210 nan 0.000 0.451 317 N N 4.165 122.883 118.700 0.030 0.000 2.446 317 N HA 0.218 4.958 4.740 -0.000 0.000 0.265 317 N C 0.842 176.383 175.510 0.052 0.000 0.975 317 N CA -0.175 52.895 53.050 0.032 0.000 0.928 317 N CB 1.524 40.029 38.487 0.030 0.000 1.160 317 N HN 0.668 nan 8.380 nan 0.000 0.495 318 T N 0.628 115.203 114.554 0.034 0.000 3.081 318 T HA 0.211 4.561 4.350 -0.000 0.000 0.255 318 T C 0.773 175.490 174.700 0.029 0.000 1.113 318 T CA 0.447 62.562 62.100 0.026 0.000 1.082 318 T CB 0.023 68.891 68.868 0.001 0.000 0.939 318 T HN 0.393 nan 8.240 nan 0.000 0.506 319 L N 2.531 123.793 121.223 0.064 0.000 2.502 319 L HA 0.411 4.751 4.340 -0.000 0.000 0.249 319 L C -2.714 174.271 176.870 0.192 0.000 1.446 319 L CA -2.069 52.840 54.840 0.116 0.000 0.887 319 L CB 1.581 43.715 42.059 0.126 0.000 1.126 319 L HN 0.002 nan 8.230 nan 0.000 0.509 320 P HA 0.065 nan 4.420 nan 0.000 0.272 320 P C 0.462 177.875 177.300 0.188 0.000 1.230 320 P CA 0.069 63.236 63.100 0.112 0.000 0.788 320 P CB 0.844 32.614 31.700 0.116 0.000 0.949 321 G N 0.663 109.496 108.800 0.056 0.000 2.257 321 G HA2 -0.055 3.905 3.960 -0.000 0.000 0.235 321 G HA3 -0.055 3.905 3.960 -0.000 0.000 0.235 321 G C -0.485 174.579 174.900 0.273 0.000 1.225 321 G CA -0.140 45.011 45.100 0.084 0.000 0.878 321 G HN 0.512 nan 8.290 nan 0.000 0.505 322 F N 1.633 121.701 119.950 0.197 0.000 2.791 322 F HA 0.232 4.759 4.527 -0.000 0.000 0.316 322 F C 1.617 177.572 175.800 0.257 0.000 1.134 322 F CA -0.134 58.015 58.000 0.247 0.000 1.222 322 F CB 0.443 39.575 39.000 0.221 0.000 1.034 322 F HN 0.649 nan 8.300 nan 0.000 0.516 323 T N -1.436 113.259 114.554 0.235 0.000 2.802 323 T HA 0.008 4.358 4.350 -0.000 0.000 0.305 323 T C 1.206 175.914 174.700 0.013 0.000 1.053 323 T CA -0.089 62.090 62.100 0.130 0.000 1.058 323 T CB 0.688 69.591 68.868 0.057 0.000 0.988 323 T HN 0.378 nan 8.240 nan 0.000 0.539 324 N N 0.446 119.028 118.700 -0.196 0.000 2.575 324 N HA 0.052 4.792 4.740 -0.000 0.000 0.192 324 N C 0.837 176.211 175.510 -0.227 0.000 1.200 324 N CA 0.545 53.305 53.050 -0.483 0.000 0.897 324 N CB -0.800 37.196 38.487 -0.818 0.000 0.990 324 N HN 0.811 nan 8.380 nan 0.000 0.449 325 I N -5.377 115.125 120.570 -0.114 0.000 4.102 325 I HA 0.433 4.603 4.170 -0.000 0.000 0.325 325 I C -0.106 175.990 176.117 -0.036 0.000 1.471 325 I CA -0.720 60.537 61.300 -0.070 0.000 1.133 325 I CB 0.215 38.179 38.000 -0.061 0.000 1.184 325 I HN -0.210 nan 8.210 nan 0.000 0.451 329 P HA -0.086 nan 4.420 nan 0.000 0.217 329 P C 1.165 178.489 177.300 0.041 0.000 1.151 329 P CA 1.752 64.885 63.100 0.054 0.000 0.828 329 P CB 0.128 31.878 31.700 0.082 0.000 0.788 330 K N -0.199 120.190 120.400 -0.019 0.000 2.057 330 K HA -0.049 4.271 4.320 -0.000 0.000 0.207 330 K C 2.136 178.682 176.600 -0.090 0.000 1.049 330 K CA 1.091 57.354 56.287 -0.041 0.000 0.931 330 K CB -1.284 31.185 32.500 -0.052 0.000 0.714 330 K HN 0.240 nan 8.250 nan 0.000 0.440 331 L N -1.291 119.819 121.223 -0.188 0.000 2.042 331 L HA -0.201 4.139 4.340 -0.000 0.000 0.210 331 L C 2.418 179.078 176.870 -0.351 0.000 1.076 331 L CA 1.539 56.181 54.840 -0.330 0.000 0.749 331 L CB -0.468 41.287 42.059 -0.506 0.000 0.893 331 L HN 0.263 nan 8.230 nan 0.000 0.432 332 W N 0.103 121.272 121.300 -0.217 0.000 2.418 332 W HA -0.155 4.505 4.660 -0.000 0.000 0.292 332 W C 2.807 179.277 176.519 -0.082 0.000 1.213 332 W CA 0.486 57.732 57.345 -0.166 0.000 1.283 332 W CB -0.123 29.228 29.460 -0.181 0.000 1.119 332 W HN 0.155 nan 8.180 nan 0.000 0.542 333 Q N -0.063 119.832 119.800 0.157 0.000 2.077 333 Q HA -0.219 4.121 4.340 -0.000 0.000 0.206 333 Q C 2.252 178.287 176.000 0.058 0.000 0.989 333 Q CA 1.780 57.645 55.803 0.103 0.000 0.853 333 Q CB -0.670 28.107 28.738 0.064 0.000 0.907 333 Q HN 0.279 nan 8.270 nan 0.000 0.418 334 A N -0.015 122.809 122.820 0.006 0.000 2.239 334 A HA 0.007 4.327 4.320 -0.000 0.000 0.209 334 A C 1.380 178.954 177.584 -0.017 0.000 1.171 334 A CA 0.676 52.700 52.037 -0.022 0.000 0.768 334 A CB 0.215 19.177 19.000 -0.063 0.000 0.790 334 A HN 0.155 nan 8.150 nan 0.000 0.478 335 S N -1.444 114.273 115.700 0.029 0.000 2.749 335 S HA 0.427 4.897 4.470 -0.000 0.000 0.246 335 S C 1.061 175.756 174.600 0.158 0.000 1.023 335 S CA 0.330 58.569 58.200 0.066 0.000 1.012 335 S CB 0.431 63.627 63.200 -0.007 0.000 0.942 335 S HN 1.506 nan 8.310 nan 0.000 0.531 336 G N 1.578 110.450 108.800 0.120 0.000 2.136 336 G HA2 -0.218 3.742 3.960 -0.000 0.000 0.242 336 G HA3 -0.218 3.742 3.960 -0.000 0.000 0.242 336 G C -0.362 174.601 174.900 0.105 0.000 0.989 336 G CA 0.019 45.178 45.100 0.098 0.000 0.682 336 G HN 0.461 nan 8.290 nan 0.000 0.522 337 L N 1.676 122.992 121.223 0.155 0.000 2.342 337 L HA 0.783 5.123 4.340 -0.000 0.000 0.276 337 L C 0.782 177.719 176.870 0.112 0.000 0.997 337 L CA -0.249 54.646 54.840 0.091 0.000 0.838 337 L CB 1.013 43.076 42.059 0.006 0.000 1.224 337 L HN 0.397 nan 8.230 nan 0.000 0.416 338 G N 2.274 111.125 108.800 0.085 0.000 2.572 338 G HA2 0.065 4.025 3.960 -0.000 0.000 0.261 338 G HA3 0.065 4.025 3.960 -0.000 0.000 0.261 338 G C 0.242 175.237 174.900 0.157 0.000 1.197 338 G CA -0.103 45.069 45.100 0.120 0.000 0.870 338 G HN 0.694 nan 8.290 nan 0.000 0.548 339 Y N 0.686 121.021 120.300 0.059 0.000 2.081 339 Y HA -0.236 4.314 4.550 0.000 0.000 0.280 339 Y C 3.218 179.187 175.900 0.114 0.000 1.163 339 Y CA 2.736 60.883 58.100 0.079 0.000 1.135 339 Y CB -0.419 38.075 38.460 0.056 0.000 0.970 339 Y HN 0.500 nan 8.280 nan 0.000 0.498 340 T N -0.010 114.652 114.554 0.180 0.000 2.720 340 T HA -0.182 4.168 4.350 -0.000 0.000 0.268 340 T C 1.377 176.120 174.700 0.072 0.000 1.037 340 T CA 1.670 63.836 62.100 0.111 0.000 1.144 340 T CB -0.350 68.596 68.868 0.129 0.000 0.864 340 T HN 0.359 nan 8.240 nan 0.000 0.444 341 D N 0.720 121.157 120.400 0.061 0.000 2.183 341 D HA 0.007 4.647 4.640 -0.000 0.000 0.203 341 D C 2.013 178.314 176.300 0.001 0.000 0.969 341 D CA 0.342 54.363 54.000 0.035 0.000 0.842 341 D CB -0.399 40.410 40.800 0.016 0.000 0.957 341 D HN 0.200 nan 8.370 nan 0.000 0.484 342 L N 0.882 122.099 121.223 -0.011 0.000 2.017 342 L HA -0.105 4.235 4.340 -0.000 0.000 0.208 342 L C 2.071 178.971 176.870 0.050 0.000 1.073 342 L CA 1.386 56.213 54.840 -0.021 0.000 0.745 342 L CB -0.536 41.542 42.059 0.032 0.000 0.894 342 L HN -0.051 nan 8.230 nan 0.000 0.432 343 I N -0.924 119.675 120.570 0.049 0.000 2.163 343 I HA -0.325 3.845 4.170 -0.000 0.000 0.243 343 I C 2.390 178.534 176.117 0.046 0.000 1.085 343 I CA 1.540 62.893 61.300 0.088 0.000 1.347 343 I CB -0.454 37.538 38.000 -0.014 0.000 1.044 343 I HN 0.239 nan 8.210 nan 0.000 0.408 344 S N 0.179 115.928 115.700 0.083 0.000 2.368 344 S HA -0.214 4.256 4.470 -0.000 0.000 0.225 344 S C 2.044 176.684 174.600 0.067 0.000 1.030 344 S CA 1.257 59.554 58.200 0.162 0.000 0.999 344 S CB -0.299 63.060 63.200 0.265 0.000 0.844 344 S HN 0.281 nan 8.310 nan 0.000 0.459 345 R N 1.595 122.101 120.500 0.010 0.000 2.081 345 R HA 0.091 4.431 4.340 -0.000 0.000 0.235 345 R C 2.000 178.259 176.300 -0.068 0.000 1.131 345 R CA 1.299 57.375 56.100 -0.041 0.000 0.960 345 R CB -0.993 29.245 30.300 -0.102 0.000 0.856 345 R HN 0.404 nan 8.270 nan 0.000 0.436 346 L N -0.333 120.839 121.223 -0.084 0.000 2.083 346 L HA -0.157 4.183 4.340 -0.000 0.000 0.209 346 L C 2.256 178.987 176.870 -0.231 0.000 1.083 346 L CA 1.306 56.043 54.840 -0.173 0.000 0.752 346 L CB -0.324 41.580 42.059 -0.259 0.000 0.899 346 L HN 0.207 nan 8.230 nan 0.000 0.433 347 I N -0.586 119.865 120.570 -0.197 0.000 2.286 347 I HA -0.238 3.932 4.170 -0.000 0.000 0.245 347 I C 2.372 178.426 176.117 -0.104 0.000 1.104 347 I CA 1.113 62.284 61.300 -0.214 0.000 1.397 347 I CB -0.234 37.553 38.000 -0.355 0.000 1.072 347 I HN 0.227 nan 8.210 nan 0.000 0.417 348 E N 0.870 121.052 120.200 -0.029 0.000 2.085 348 E HA -0.233 4.117 4.350 -0.000 0.000 0.194 348 E C 2.285 178.861 176.600 -0.040 0.000 0.994 348 E CA 1.242 57.641 56.400 -0.002 0.000 0.801 348 E CB -0.211 29.500 29.700 0.018 0.000 0.743 348 E HN 0.461 nan 8.360 nan 0.000 0.453 349 L N 0.624 121.806 121.223 -0.068 0.000 2.046 349 L HA -0.197 4.143 4.340 -0.000 0.000 0.208 349 L C 2.610 179.422 176.870 -0.096 0.000 1.077 349 L CA 1.014 55.812 54.840 -0.071 0.000 0.747 349 L CB -0.500 41.517 42.059 -0.071 0.000 0.896 349 L HN 0.156 nan 8.230 nan 0.000 0.432 350 A N 0.244 122.980 122.820 -0.140 0.000 1.883 350 A HA -0.187 4.133 4.320 -0.000 0.000 0.217 350 A C 2.244 179.755 177.584 -0.121 0.000 1.186 350 A CA 1.634 53.562 52.037 -0.182 0.000 0.624 350 A CB -0.748 18.121 19.000 -0.219 0.000 0.822 350 A HN 0.364 nan 8.150 nan 0.000 0.444 351 L N -0.845 120.333 121.223 -0.075 0.000 2.056 351 L HA -0.187 4.153 4.340 -0.000 0.000 0.207 351 L C 2.612 179.490 176.870 0.013 0.000 1.078 351 L CA 1.580 56.410 54.840 -0.018 0.000 0.749 351 L CB -0.737 41.318 42.059 -0.006 0.000 0.901 351 L HN 0.458 nan 8.230 nan 0.000 0.433 352 E N 0.025 120.218 120.200 -0.012 0.000 2.070 352 E HA -0.273 4.077 4.350 -0.000 0.000 0.197 352 E C 2.362 178.951 176.600 -0.020 0.000 1.004 352 E CA 1.257 57.651 56.400 -0.011 0.000 0.805 352 E CB -0.145 29.544 29.700 -0.019 0.000 0.744 352 E HN 0.339 nan 8.360 nan 0.000 0.451 353 R N -0.227 120.248 120.500 -0.042 0.000 2.073 353 R HA -0.171 4.169 4.340 -0.000 0.000 0.234 353 R C 2.408 178.672 176.300 -0.061 0.000 1.134 353 R CA 1.646 57.706 56.100 -0.066 0.000 0.952 353 R CB -0.266 29.964 30.300 -0.116 0.000 0.850 353 R HN 0.258 nan 8.270 nan 0.000 0.433 354 H N -0.352 118.637 119.070 -0.135 0.000 2.352 354 H HA -0.067 4.489 4.556 -0.000 0.000 0.299 354 H C 1.716 177.008 175.328 -0.062 0.000 1.097 354 H CA 2.390 58.370 56.048 -0.113 0.000 1.311 354 H CB -0.081 29.616 29.762 -0.108 0.000 1.377 354 H HN 0.061 nan 8.280 nan 0.000 0.504 355 T N -0.040 114.520 114.554 0.010 0.000 2.821 355 T HA -0.094 4.256 4.350 -0.000 0.000 0.267 355 T C 2.184 176.841 174.700 -0.072 0.000 1.046 355 T CA 1.160 63.244 62.100 -0.027 0.000 1.139 355 T CB -0.587 68.292 68.868 0.019 0.000 0.871 355 T HN 0.549 nan 8.240 nan 0.000 0.454 356 A N 2.042 124.825 122.820 -0.062 0.000 1.969 356 A HA -0.103 4.217 4.320 -0.000 0.000 0.218 356 A C 2.223 179.757 177.584 -0.083 0.000 1.169 356 A CA 1.267 53.269 52.037 -0.060 0.000 0.635 356 A CB -0.499 18.475 19.000 -0.044 0.000 0.810 356 A HN 0.347 nan 8.150 nan 0.000 0.445 357 N N 0.888 119.514 118.700 -0.123 0.000 2.142 357 N HA -0.109 4.631 4.740 -0.000 0.000 0.186 357 N C 1.193 176.616 175.510 -0.146 0.000 1.023 357 N CA 1.302 54.271 53.050 -0.136 0.000 0.852 357 N CB -0.472 37.913 38.487 -0.170 0.000 0.998 357 N HN 0.437 nan 8.380 nan 0.000 0.424 358 N N 0.667 119.245 118.700 -0.203 0.000 2.396 358 N HA 0.005 4.745 4.740 -0.000 0.000 0.180 358 N C 1.269 176.725 175.510 -0.089 0.000 1.028 358 N CA 0.563 53.517 53.050 -0.161 0.000 0.893 358 N CB -0.140 38.233 38.487 -0.191 0.000 0.967 358 N HN 0.222 nan 8.380 nan 0.000 0.440 359 A N 0.508 123.282 122.820 -0.076 0.000 2.119 359 A HA 0.105 4.425 4.320 -0.000 0.000 0.216 359 A C 1.001 178.560 177.584 -0.041 0.000 1.152 359 A CA 0.018 52.025 52.037 -0.049 0.000 0.708 359 A CB -0.207 18.768 19.000 -0.041 0.000 0.805 359 A HN 0.159 nan 8.150 nan 0.000 0.460 360 L N 0.973 122.169 121.223 -0.045 0.000 2.456 360 L HA 0.078 4.418 4.340 -0.000 0.000 0.272 360 L C 0.356 177.210 176.870 -0.027 0.000 1.189 360 L CA -0.126 54.694 54.840 -0.033 0.000 0.846 360 L CB 0.590 42.629 42.059 -0.035 0.000 1.111 360 L HN 0.257 nan 8.230 nan 0.000 0.475 361 K N 0.703 121.091 120.400 -0.020 0.000 2.219 361 K HA 0.136 4.456 4.320 -0.000 0.000 0.258 361 K C 0.791 177.384 176.600 -0.013 0.000 1.008 361 K CA 0.164 56.441 56.287 -0.016 0.000 0.928 361 K CB 0.898 33.390 32.500 -0.012 0.000 0.983 361 K HN 0.715 nan 8.250 nan 0.000 0.484 362 T N -3.586 110.963 114.554 -0.010 0.000 2.958 362 T HA 0.037 4.387 4.350 -0.000 0.000 0.256 362 T C 0.669 175.367 174.700 -0.003 0.000 0.983 362 T CA -0.050 62.047 62.100 -0.005 0.000 0.924 362 T CB 0.182 69.049 68.868 -0.002 0.000 1.136 362 T HN 0.701 nan 8.240 nan 0.000 0.506 363 T N 0.000 114.551 114.554 -0.005 0.000 3.816 363 T HA 0.000 4.350 4.350 -0.000 0.000 0.228 363 T CA 0.000 62.098 62.100 -0.003 0.000 1.349 363 T CB 0.000 68.867 68.868 -0.003 0.000 0.612 363 T HN 0.000 nan 8.240 nan 0.000 0.658