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 2oos_1_A DATA FIRST_RESID 97 DATA SEQUENCE EDICFIAGIG DTNGYGWGIA KELSKRNVKI IFGIWPPVYN IFMKNYKNGK DATA SEQUENCE FDNDMIIDKD KKMNILDMLP FDASFDTAND IDEETKNNKR YNMLQNYTIE DATA SEQUENCE DVANLIHQKY GKINMLVHSL ANAKEVQKDL LNTSRKGYLD ALSKSSYSLI DATA SEQUENCE SLCKYFVNIM KPQSSIISLT YHASQKVVPG YGGGMSSAKA ALESDTRVLA DATA SEQUENCE YHLGRNYNIR INTISAGPLK SRAATAIXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX TFIDYAIEYS EKYAPLRQKL LSTDIGSVAS DATA SEQUENCE FLLSRESRAI TGQTIYVDNG LNIMFLPDD 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 97 E HA 0.000 nan 4.350 nan 0.000 0.291 97 E C 0.000 176.603 176.600 0.004 0.000 1.382 97 E CA 0.000 56.402 56.400 0.003 0.000 0.976 97 E CB 0.000 29.705 29.700 0.009 0.000 0.812 98 D N 2.921 123.319 120.400 -0.003 0.000 2.177 98 D HA 0.496 5.136 4.640 -0.000 0.000 0.247 98 D C 0.417 176.710 176.300 -0.012 0.000 1.063 98 D CA -0.171 53.827 54.000 -0.003 0.000 0.867 98 D CB 1.587 42.383 40.800 -0.007 0.000 1.168 98 D HN 0.333 nan 8.370 nan 0.000 0.445 99 I N 1.266 121.836 120.570 -0.000 0.000 2.436 99 I HA 0.253 4.423 4.170 -0.000 0.000 0.289 99 I C -0.448 175.680 176.117 0.017 0.000 1.010 99 I CA -0.832 60.463 61.300 -0.008 0.000 1.098 99 I CB 2.131 40.134 38.000 0.004 0.000 1.266 99 I HN 0.218 nan 8.210 nan 0.000 0.434 100 C N 6.954 126.255 119.300 0.001 0.000 2.345 100 C HA 0.506 4.966 4.460 -0.000 0.000 0.323 100 C C -0.361 174.669 174.990 0.067 0.000 1.276 100 C CA -0.690 58.340 59.018 0.020 0.000 1.543 100 C CB 0.340 28.066 27.740 -0.024 0.000 2.211 100 C HN 0.719 nan 8.230 nan 0.000 0.493 101 F N 7.085 126.993 119.950 -0.071 0.000 2.411 101 F HA 0.648 5.175 4.527 -0.000 0.000 0.355 101 F C -0.187 175.519 175.800 -0.157 0.000 1.117 101 F CA -0.450 57.485 58.000 -0.108 0.000 1.139 101 F CB 0.468 39.392 39.000 -0.126 0.000 1.120 101 F HN 0.485 nan 8.300 nan 0.000 0.493 102 I N 7.022 127.202 120.570 -0.650 0.000 2.359 102 I HA 0.362 4.532 4.170 -0.000 0.000 0.284 102 I C -0.282 175.249 176.117 -0.976 0.000 1.018 102 I CA -0.668 60.269 61.300 -0.605 0.000 1.173 102 I CB 1.328 39.214 38.000 -0.190 0.000 1.326 102 I HN 0.679 nan 8.210 nan 0.000 0.462 103 A N 4.903 127.060 122.820 -1.106 0.000 2.252 103 A HA 0.720 5.040 4.320 -0.000 0.000 0.309 103 A C 0.712 178.000 177.584 -0.494 0.000 1.285 103 A CA -0.042 51.388 52.037 -1.011 0.000 0.900 103 A CB 0.350 18.604 19.000 -1.243 0.000 1.157 103 A HN 1.083 nan 8.150 nan 0.000 0.536 104 G N 1.833 110.451 108.800 -0.304 0.000 2.610 104 G HA2 -0.034 3.926 3.960 -0.000 0.000 0.136 104 G HA3 -0.034 3.926 3.960 -0.000 0.000 0.136 104 G C -0.503 174.276 174.900 -0.201 0.000 1.070 104 G CA -0.077 44.906 45.100 -0.194 0.000 0.812 104 G HN 1.110 nan 8.290 nan 0.000 0.495 105 I N 0.331 120.750 120.570 -0.253 0.000 2.474 105 I HA 0.718 4.888 4.170 -0.000 0.000 0.294 105 I C 0.846 176.796 176.117 -0.279 0.000 1.005 105 I CA -0.264 60.842 61.300 -0.323 0.000 1.113 105 I CB 1.873 39.503 38.000 -0.617 0.000 1.289 105 I HN 0.193 nan 8.210 nan 0.000 0.436 106 G N 4.740 113.460 108.800 -0.133 0.000 3.146 106 G HA2 0.282 4.242 3.960 -0.000 0.000 0.238 106 G HA3 0.282 4.242 3.960 -0.000 0.000 0.238 106 G C -0.632 174.402 174.900 0.222 0.000 1.022 106 G CA 0.429 45.550 45.100 0.035 0.000 0.880 106 G HN 0.712 nan 8.290 nan 0.000 0.533 107 D N -2.488 117.964 120.400 0.086 0.000 2.827 107 D HA 0.152 4.792 4.640 -0.000 0.000 0.336 107 D C 0.463 176.473 176.300 -0.484 0.000 1.374 107 D CA 0.279 54.208 54.000 -0.119 0.000 0.794 107 D CB -0.118 40.645 40.800 -0.062 0.000 1.364 107 D HN -0.004 nan 8.370 nan 0.000 0.464 108 T N -2.940 111.118 114.554 -0.827 0.000 3.163 108 T HA 0.232 4.582 4.350 -0.000 0.000 0.252 108 T C 0.094 174.469 174.700 -0.541 0.000 1.056 108 T CA -0.117 61.278 62.100 -1.174 0.000 0.947 108 T CB -0.558 67.278 68.868 -1.720 0.000 1.016 108 T HN 0.348 nan 8.240 nan 0.000 0.554 109 N N 0.867 119.387 118.700 -0.301 0.000 2.205 109 N HA 0.241 4.981 4.740 -0.000 0.000 0.201 109 N C 0.909 176.318 175.510 -0.169 0.000 1.128 109 N CA 0.038 52.975 53.050 -0.187 0.000 0.867 109 N CB 0.947 39.347 38.487 -0.146 0.000 0.996 109 N HN 0.603 nan 8.380 nan 0.000 0.503 110 G N -0.848 107.866 108.800 -0.143 0.000 2.613 110 G HA2 0.278 4.238 3.960 -0.000 0.000 0.303 110 G HA3 0.278 4.238 3.960 -0.000 0.000 0.303 110 G C 0.128 174.947 174.900 -0.135 0.000 1.312 110 G CA -0.309 44.688 45.100 -0.172 0.000 1.036 110 G HN -0.046 nan 8.290 nan 0.000 0.513 111 Y N 0.507 120.807 120.300 0.000 0.000 2.293 111 Y HA -0.001 4.549 4.550 -0.000 0.000 0.291 111 Y C 2.880 178.776 175.900 -0.007 0.000 1.137 111 Y CA 1.290 59.392 58.100 0.004 0.000 1.202 111 Y CB -0.501 37.953 38.460 -0.010 0.000 0.990 111 Y HN 0.507 nan 8.280 nan 0.000 0.537 112 G N -0.589 108.269 108.800 0.097 0.000 2.418 112 G HA2 -0.275 3.685 3.960 -0.000 0.000 0.217 112 G HA3 -0.275 3.685 3.960 -0.000 0.000 0.217 112 G C 1.681 176.582 174.900 0.001 0.000 1.158 112 G CA 0.615 45.709 45.100 -0.010 0.000 0.771 112 G HN 0.531 nan 8.290 nan 0.000 0.545 113 W N 1.771 122.974 121.300 -0.162 0.000 2.355 113 W HA -0.094 4.566 4.660 -0.000 0.000 0.309 113 W C 2.396 178.901 176.519 -0.025 0.000 1.206 113 W CA 1.550 58.817 57.345 -0.131 0.000 1.284 113 W CB -0.450 28.912 29.460 -0.164 0.000 1.145 113 W HN 0.248 nan 8.180 nan 0.000 0.502 114 G N 0.839 109.738 108.800 0.165 0.000 2.442 114 G HA2 -0.273 3.687 3.960 -0.000 0.000 0.219 114 G HA3 -0.273 3.687 3.960 -0.000 0.000 0.219 114 G C 1.536 176.451 174.900 0.024 0.000 1.141 114 G CA 1.221 46.386 45.100 0.109 0.000 0.763 114 G HN 0.289 nan 8.290 nan 0.000 0.554 115 I N 1.215 121.800 120.570 0.025 0.000 2.202 115 I HA -0.122 4.048 4.170 -0.000 0.000 0.242 115 I C 3.314 179.393 176.117 -0.064 0.000 1.091 115 I CA 0.890 62.184 61.300 -0.010 0.000 1.368 115 I CB -0.273 37.722 38.000 -0.009 0.000 1.058 115 I HN 0.234 nan 8.210 nan 0.000 0.410 116 A N 0.936 123.691 122.820 -0.109 0.000 1.873 116 A HA -0.290 4.029 4.320 -0.000 0.000 0.218 116 A C 2.320 179.769 177.584 -0.224 0.000 1.193 116 A CA 2.042 53.990 52.037 -0.147 0.000 0.629 116 A CB -0.621 18.291 19.000 -0.147 0.000 0.826 116 A HN 0.326 nan 8.150 nan 0.000 0.447 117 K N -0.766 119.443 120.400 -0.318 0.000 2.032 117 K HA -0.165 4.155 4.320 -0.000 0.000 0.209 117 K C 2.078 178.618 176.600 -0.100 0.000 1.048 117 K CA 1.541 57.693 56.287 -0.225 0.000 0.927 117 K CB -0.173 32.224 32.500 -0.172 0.000 0.712 117 K HN 0.465 nan 8.250 nan 0.000 0.441 118 E N 0.914 121.077 120.200 -0.061 0.000 2.072 118 E HA -0.140 4.210 4.350 -0.000 0.000 0.191 118 E C 2.175 178.760 176.600 -0.026 0.000 0.985 118 E CA 0.855 57.241 56.400 -0.024 0.000 0.801 118 E CB -0.210 29.491 29.700 0.002 0.000 0.750 118 E HN 0.297 nan 8.360 nan 0.000 0.452 119 L N 0.928 122.127 121.223 -0.039 0.000 2.079 119 L HA -0.201 4.139 4.340 -0.000 0.000 0.210 119 L C 2.535 179.378 176.870 -0.044 0.000 1.081 119 L CA 1.029 55.846 54.840 -0.038 0.000 0.752 119 L CB -0.411 41.619 42.059 -0.048 0.000 0.896 119 L HN 0.024 nan 8.230 nan 0.000 0.433 120 S N -0.444 115.218 115.700 -0.064 0.000 2.382 120 S HA -0.176 4.294 4.470 -0.000 0.000 0.228 120 S C 1.885 176.464 174.600 -0.036 0.000 1.027 120 S CA 1.152 59.316 58.200 -0.061 0.000 0.991 120 S CB -0.118 63.033 63.200 -0.082 0.000 0.823 120 S HN 0.369 nan 8.310 nan 0.000 0.469 121 K N 0.720 121.104 120.400 -0.026 0.000 2.211 121 K HA -0.017 4.303 4.320 -0.000 0.000 0.204 121 K C 1.643 178.239 176.600 -0.006 0.000 1.047 121 K CA 0.813 57.093 56.287 -0.011 0.000 0.935 121 K CB -0.086 32.412 32.500 -0.003 0.000 0.728 121 K HN 0.220 nan 8.250 nan 0.000 0.452 122 R N 0.847 121.342 120.500 -0.009 0.000 2.356 122 R HA 0.080 4.420 4.340 -0.000 0.000 0.234 122 R C -0.253 176.041 176.300 -0.010 0.000 0.929 122 R CA -0.024 56.074 56.100 -0.004 0.000 1.084 122 R CB 0.065 30.364 30.300 -0.000 0.000 1.105 122 R HN 0.233 nan 8.270 nan 0.000 0.515 123 N N 0.420 119.111 118.700 -0.017 0.000 2.725 123 N HA -0.148 4.592 4.740 -0.000 0.000 0.249 123 N C -0.212 175.281 175.510 -0.028 0.000 1.103 123 N CA 1.064 54.102 53.050 -0.021 0.000 0.707 123 N CB -1.683 36.797 38.487 -0.012 0.000 1.043 123 N HN 0.176 nan 8.380 nan 0.000 0.553 124 V N -0.515 119.378 119.914 -0.035 0.000 2.546 124 V HA 0.393 4.513 4.120 -0.000 0.000 0.284 124 V C 0.538 176.591 176.094 -0.067 0.000 1.050 124 V CA -0.462 61.812 62.300 -0.043 0.000 0.981 124 V CB 1.114 32.916 31.823 -0.035 0.000 0.990 124 V HN 0.061 nan 8.190 nan 0.000 0.474 125 K N 6.745 127.099 120.400 -0.076 0.000 2.234 125 K HA 0.558 4.878 4.320 -0.000 0.000 0.282 125 K C -0.513 176.002 176.600 -0.142 0.000 1.039 125 K CA -0.210 56.007 56.287 -0.117 0.000 0.928 125 K CB 0.850 33.275 32.500 -0.124 0.000 1.039 125 K HN 0.615 nan 8.250 nan 0.000 0.470 126 I N 4.809 125.257 120.570 -0.204 0.000 2.377 126 I HA 0.371 4.541 4.170 -0.000 0.000 0.293 126 I C 0.005 175.924 176.117 -0.331 0.000 0.987 126 I CA -0.758 60.393 61.300 -0.247 0.000 1.185 126 I CB 1.034 38.836 38.000 -0.329 0.000 1.341 126 I HN 0.489 nan 8.210 nan 0.000 0.455 127 I N 5.656 126.119 120.570 -0.178 0.000 2.404 127 I HA 0.362 4.532 4.170 -0.000 0.000 0.293 127 I C -0.763 175.381 176.117 0.046 0.000 0.992 127 I CA -0.588 60.668 61.300 -0.074 0.000 1.149 127 I CB 1.379 39.479 38.000 0.167 0.000 1.315 127 I HN 0.176 nan 8.210 nan 0.000 0.446 128 F N 3.155 123.128 119.950 0.038 0.000 2.404 128 F HA 0.590 5.116 4.527 -0.000 0.000 0.339 128 F C 0.901 176.718 175.800 0.029 0.000 1.105 128 F CA -1.426 56.519 58.000 -0.091 0.000 1.087 128 F CB 1.519 40.445 39.000 -0.124 0.000 1.143 128 F HN 0.375 nan 8.300 nan 0.000 0.491 129 G N 3.719 112.511 108.800 -0.014 0.000 2.368 129 G HA2 0.659 4.619 3.960 -0.000 0.000 0.320 129 G HA3 0.659 4.619 3.960 -0.000 0.000 0.320 129 G C -1.054 173.920 174.900 0.124 0.000 1.158 129 G CA -0.454 44.720 45.100 0.124 0.000 0.912 129 G HN 0.543 nan 8.290 nan 0.000 0.456 130 I N 1.811 122.555 120.570 0.291 0.000 2.447 130 I HA 0.223 4.393 4.170 -0.000 0.000 0.287 130 I C -0.616 175.699 176.117 0.329 0.000 1.023 130 I CA -0.911 60.515 61.300 0.209 0.000 1.083 130 I CB 2.264 40.343 38.000 0.133 0.000 1.245 130 I HN 0.558 nan 8.210 nan 0.000 0.434 131 W N 9.848 131.203 121.300 0.092 0.000 2.443 131 W HA 0.130 4.789 4.660 -0.000 0.000 0.335 131 W C -1.959 174.543 176.519 -0.029 0.000 1.382 131 W CA -1.382 55.992 57.345 0.048 0.000 1.305 131 W CB 0.369 29.846 29.460 0.028 0.000 1.283 131 W HN 0.390 nan 8.180 nan 0.000 0.567 132 P HA -0.217 nan 4.420 nan 0.000 0.216 132 P C -1.213 175.637 177.300 -0.751 0.000 1.154 132 P CA 2.704 65.395 63.100 -0.683 0.000 0.865 132 P CB -0.722 30.232 31.700 -1.243 0.000 0.789 133 P HA -0.119 nan 4.420 nan 0.000 0.220 133 P C 1.028 178.084 177.300 -0.407 0.000 1.144 133 P CA 1.288 63.911 63.100 -0.795 0.000 0.800 133 P CB -0.357 30.631 31.700 -1.186 0.000 0.772 134 V N -6.249 113.512 119.914 -0.254 0.000 3.276 134 V HA 0.210 4.330 4.120 -0.000 0.000 0.319 134 V C 1.660 177.811 176.094 0.095 0.000 1.427 134 V CA -0.323 61.974 62.300 -0.005 0.000 1.102 134 V CB -1.316 30.584 31.823 0.129 0.000 1.020 134 V HN -0.036 nan 8.190 nan 0.000 0.456 135 Y N 2.637 122.904 120.300 -0.055 0.000 2.133 135 Y HA -0.105 4.445 4.550 -0.000 0.000 0.287 135 Y C 2.131 178.105 175.900 0.123 0.000 1.134 135 Y CA 2.585 60.706 58.100 0.035 0.000 1.133 135 Y CB -0.427 38.008 38.460 -0.041 0.000 0.987 135 Y HN 0.352 nan 8.280 nan 0.000 0.502 136 N N 0.071 118.753 118.700 -0.029 0.000 2.104 136 N HA -0.209 4.531 4.740 -0.000 0.000 0.190 136 N C 1.792 177.271 175.510 -0.053 0.000 1.024 136 N CA 1.405 54.408 53.050 -0.079 0.000 0.853 136 N CB -0.330 38.173 38.487 0.026 0.000 1.008 136 N HN 0.462 nan 8.380 nan 0.000 0.424 137 I N 0.288 120.858 120.570 -0.000 0.000 2.226 137 I HA -0.206 3.964 4.170 -0.000 0.000 0.245 137 I C 1.777 177.920 176.117 0.044 0.000 1.100 137 I CA 1.197 62.506 61.300 0.014 0.000 1.374 137 I CB -0.385 37.633 38.000 0.029 0.000 1.057 137 I HN 0.068 nan 8.210 nan 0.000 0.413 138 F N 0.602 120.545 119.950 -0.011 0.000 2.069 138 F HA -0.291 4.236 4.527 -0.000 0.000 0.298 138 F C 2.308 178.150 175.800 0.071 0.000 1.113 138 F CA 2.075 60.130 58.000 0.092 0.000 1.214 138 F CB -0.303 38.740 39.000 0.072 0.000 0.978 138 F HN 0.047 nan 8.300 nan 0.000 0.474 139 M N 0.429 120.069 119.600 0.065 0.000 2.117 139 M HA -0.215 4.265 4.480 -0.000 0.000 0.262 139 M C 2.227 178.518 176.300 -0.015 0.000 1.065 139 M CA 1.614 56.919 55.300 0.009 0.000 1.114 139 M CB -1.440 31.057 32.600 -0.172 0.000 1.361 139 M HN 0.203 nan 8.290 nan 0.000 0.408 140 K N 0.316 120.672 120.400 -0.073 0.000 1.991 140 K HA -0.208 4.112 4.320 -0.000 0.000 0.212 140 K C 1.766 178.244 176.600 -0.203 0.000 1.049 140 K CA 1.660 57.886 56.287 -0.101 0.000 0.932 140 K CB -0.091 32.358 32.500 -0.085 0.000 0.717 140 K HN 0.228 nan 8.250 nan 0.000 0.441 141 N N 0.189 118.703 118.700 -0.310 0.000 2.094 141 N HA -0.219 4.521 4.740 -0.000 0.000 0.191 141 N C 1.673 176.668 175.510 -0.859 0.000 1.023 141 N CA 1.406 54.093 53.050 -0.605 0.000 0.857 141 N CB -0.626 37.417 38.487 -0.739 0.000 1.013 141 N HN 0.337 nan 8.380 nan 0.000 0.426 142 Y N 1.662 121.469 120.300 -0.822 0.000 2.114 142 Y HA -0.182 4.368 4.550 -0.000 0.000 0.284 142 Y C 2.446 178.185 175.900 -0.268 0.000 1.143 142 Y CA 1.843 59.636 58.100 -0.513 0.000 1.135 142 Y CB -0.246 38.139 38.460 -0.125 0.000 0.980 142 Y HN -0.057 nan 8.280 nan 0.000 0.499 143 K N -0.015 120.278 120.400 -0.179 0.000 2.057 143 K HA -0.195 4.125 4.320 -0.000 0.000 0.207 143 K C 1.473 177.926 176.600 -0.245 0.000 1.049 143 K CA 1.645 57.826 56.287 -0.177 0.000 0.931 143 K CB -0.196 32.283 32.500 -0.034 0.000 0.714 143 K HN 0.324 nan 8.250 nan 0.000 0.440 144 N N -0.312 118.233 118.700 -0.260 0.000 2.573 144 N HA -0.040 4.700 4.740 -0.000 0.000 0.187 144 N C 0.879 176.229 175.510 -0.266 0.000 1.107 144 N CA 1.180 54.089 53.050 -0.236 0.000 0.918 144 N CB 0.389 38.742 38.487 -0.222 0.000 0.966 144 N HN 0.492 nan 8.380 nan 0.000 0.448 145 G N 0.662 109.251 108.800 -0.352 0.000 2.176 145 G HA2 -0.383 3.577 3.960 -0.000 0.000 0.253 145 G HA3 -0.383 3.577 3.960 -0.000 0.000 0.253 145 G C 0.949 175.676 174.900 -0.287 0.000 0.979 145 G CA 0.645 45.568 45.100 -0.294 0.000 0.641 145 G HN 0.449 nan 8.290 nan 0.000 0.530 146 K N -0.478 119.661 120.400 -0.435 0.000 2.160 146 K HA -0.036 4.284 4.320 -0.000 0.000 0.206 146 K C 1.425 177.898 176.600 -0.212 0.000 1.047 146 K CA 1.868 57.902 56.287 -0.421 0.000 0.930 146 K CB -0.251 31.869 32.500 -0.634 0.000 0.720 146 K HN 0.398 nan 8.250 nan 0.000 0.450 147 F N 0.742 120.600 119.950 -0.153 0.000 2.664 147 F HA 0.147 4.674 4.527 -0.000 0.000 0.303 147 F C 1.203 177.023 175.800 0.034 0.000 1.092 147 F CA -0.489 57.446 58.000 -0.108 0.000 1.305 147 F CB 0.012 38.955 39.000 -0.094 0.000 1.054 147 F HN -0.043 nan 8.300 nan 0.000 0.565 148 D N 0.526 120.998 120.400 0.119 0.000 2.097 148 D HA -0.163 4.477 4.640 -0.000 0.000 0.195 148 D C 1.873 178.252 176.300 0.131 0.000 0.989 148 D CA 1.256 55.315 54.000 0.098 0.000 0.827 148 D CB -0.164 40.637 40.800 0.001 0.000 0.966 148 D HN 0.121 nan 8.370 nan 0.000 0.456 149 N N 1.067 119.828 118.700 0.100 0.000 2.120 149 N HA -0.120 4.620 4.740 -0.000 0.000 0.188 149 N C 1.197 176.804 175.510 0.161 0.000 1.024 149 N CA 0.808 53.919 53.050 0.101 0.000 0.852 149 N CB -0.380 38.144 38.487 0.062 0.000 1.003 149 N HN 0.190 nan 8.380 nan 0.000 0.424 150 D N 0.488 121.005 120.400 0.195 0.000 2.271 150 D HA -0.127 4.513 4.640 -0.000 0.000 0.207 150 D C 1.587 178.215 176.300 0.546 0.000 0.983 150 D CA 0.761 54.944 54.000 0.304 0.000 0.878 150 D CB -0.083 40.768 40.800 0.086 0.000 0.920 150 D HN 0.382 nan 8.370 nan 0.000 0.479 151 M N 0.451 120.327 119.600 0.459 0.000 2.541 151 M HA 0.105 4.585 4.480 -0.000 0.000 0.252 151 M C 0.805 177.225 176.300 0.199 0.000 1.125 151 M CA 0.063 55.598 55.300 0.391 0.000 1.091 151 M CB 0.330 33.164 32.600 0.390 0.000 1.420 151 M HN -0.050 nan 8.290 nan 0.000 0.486 152 I N -1.198 119.473 120.570 0.169 0.000 2.471 152 I HA 0.114 4.284 4.170 -0.000 0.000 0.286 152 I C 0.436 176.602 176.117 0.083 0.000 1.079 152 I CA -0.051 61.312 61.300 0.104 0.000 1.398 152 I CB 0.691 38.743 38.000 0.086 0.000 1.403 152 I HN 0.108 nan 8.210 nan 0.000 0.530 153 I N 3.466 124.067 120.570 0.053 0.000 2.726 153 I HA 0.154 4.323 4.170 -0.000 0.000 0.243 153 I C 0.805 176.941 176.117 0.032 0.000 1.082 153 I CA 0.813 62.133 61.300 0.034 0.000 1.447 153 I CB -0.067 37.941 38.000 0.013 0.000 1.250 153 I HN 0.638 nan 8.210 nan 0.000 0.453 154 D N -0.128 120.289 120.400 0.028 0.000 2.553 154 D HA 0.155 4.795 4.640 -0.000 0.000 0.249 154 D C 0.535 176.850 176.300 0.025 0.000 1.062 154 D CA -0.511 53.503 54.000 0.023 0.000 1.085 154 D CB 1.738 42.549 40.800 0.017 0.000 1.350 154 D HN -0.155 nan 8.370 nan 0.000 0.575 155 K N 0.084 120.496 120.400 0.020 0.000 2.211 155 K HA -0.173 4.146 4.320 -0.000 0.000 0.204 155 K C -0.018 176.593 176.600 0.018 0.000 1.047 155 K CA 1.618 57.916 56.287 0.019 0.000 0.935 155 K CB 0.111 32.620 32.500 0.015 0.000 0.728 155 K HN 0.274 nan 8.250 nan 0.000 0.452 156 D N -0.909 119.501 120.400 0.017 0.000 2.449 156 D HA 0.100 4.740 4.640 -0.000 0.000 0.210 156 D C -0.461 175.849 176.300 0.017 0.000 1.094 156 D CA 0.183 54.192 54.000 0.016 0.000 0.846 156 D CB 0.711 41.518 40.800 0.012 0.000 1.003 156 D HN -0.088 nan 8.370 nan 0.000 0.504 157 K N 1.091 121.502 120.400 0.020 0.000 2.413 157 K HA 0.391 4.711 4.320 -0.000 0.000 0.257 157 K C -0.670 175.948 176.600 0.029 0.000 0.946 157 K CA -0.819 55.480 56.287 0.019 0.000 0.823 157 K CB 2.509 35.016 32.500 0.012 0.000 1.109 157 K HN -0.201 nan 8.250 nan 0.000 0.427 158 K N 2.390 122.810 120.400 0.033 0.000 2.098 158 K HA 0.278 4.598 4.320 -0.000 0.000 0.261 158 K C -0.026 176.596 176.600 0.035 0.000 0.987 158 K CA -0.514 55.804 56.287 0.050 0.000 0.916 158 K CB 1.014 33.549 32.500 0.058 0.000 1.039 158 K HN 0.563 nan 8.250 nan 0.000 0.455 159 M N 3.478 123.104 119.600 0.044 0.000 2.252 159 M HA 0.032 4.512 4.480 -0.000 0.000 0.348 159 M C -0.395 175.906 176.300 0.001 0.000 1.334 159 M CA 0.269 55.565 55.300 -0.007 0.000 1.071 159 M CB 0.308 32.878 32.600 -0.050 0.000 1.763 159 M HN 0.492 nan 8.290 nan 0.000 0.452 160 N N 6.753 125.427 118.700 -0.043 0.000 2.602 160 N HA 0.261 5.001 4.740 -0.000 0.000 0.238 160 N C -1.349 174.087 175.510 -0.123 0.000 1.084 160 N CA -0.122 52.896 53.050 -0.053 0.000 0.952 160 N CB -0.174 38.280 38.487 -0.055 0.000 1.244 160 N HN 0.670 nan 8.380 nan 0.000 0.512 161 I N 4.565 125.065 120.570 -0.117 0.000 2.308 161 I HA 0.036 4.206 4.170 -0.000 0.000 0.293 161 I C 1.782 177.772 176.117 -0.211 0.000 1.078 161 I CA -0.311 60.833 61.300 -0.260 0.000 1.292 161 I CB 1.124 38.954 38.000 -0.283 0.000 1.423 161 I HN 0.351 nan 8.210 nan 0.000 0.493 162 L N 4.290 125.350 121.223 -0.271 0.000 2.027 162 L HA -0.025 4.315 4.340 -0.000 0.000 0.206 162 L C 0.470 177.205 176.870 -0.226 0.000 1.074 162 L CA 1.890 56.565 54.840 -0.275 0.000 0.745 162 L CB 0.169 41.979 42.059 -0.415 0.000 0.898 162 L HN 0.715 nan 8.230 nan 0.000 0.433 163 D N -2.044 118.228 120.400 -0.214 0.000 2.671 163 D HA 0.383 5.023 4.640 -0.000 0.000 0.273 163 D C -1.297 174.986 176.300 -0.030 0.000 1.264 163 D CA -0.412 53.565 54.000 -0.039 0.000 0.788 163 D CB 1.775 42.640 40.800 0.110 0.000 1.324 163 D HN -0.104 nan 8.370 nan 0.000 0.424 164 M N 1.826 121.499 119.600 0.121 0.000 2.213 164 M HA 0.468 4.948 4.480 -0.000 0.000 0.286 164 M C -1.147 175.376 176.300 0.372 0.000 1.008 164 M CA -0.505 54.943 55.300 0.246 0.000 0.937 164 M CB 2.275 35.035 32.600 0.267 0.000 1.600 164 M HN 0.131 nan 8.290 nan 0.000 0.450 165 L N 4.363 125.809 121.223 0.371 0.000 2.381 165 L HA 0.691 5.031 4.340 -0.000 0.000 0.268 165 L C -2.304 174.693 176.870 0.212 0.000 0.997 165 L CA -2.032 52.969 54.840 0.267 0.000 0.818 165 L CB 2.430 44.645 42.059 0.261 0.000 1.310 165 L HN 0.364 nan 8.230 nan 0.000 0.416 166 P HA 0.095 nan 4.420 nan 0.000 0.268 166 P C -1.197 176.277 177.300 0.291 0.000 1.204 166 P CA 0.214 63.239 63.100 -0.125 0.000 0.768 166 P CB 0.546 31.954 31.700 -0.487 0.000 0.842 167 F N 2.570 122.638 119.950 0.197 0.000 2.630 167 F HA 0.353 4.880 4.527 -0.000 0.000 0.325 167 F C -1.697 174.315 175.800 0.353 0.000 1.184 167 F CA -0.693 57.502 58.000 0.325 0.000 1.011 167 F CB 1.747 40.978 39.000 0.386 0.000 1.268 167 F HN 0.094 nan 8.300 nan 0.000 0.480 168 D N 4.737 125.034 120.400 -0.171 0.000 2.471 168 D HA 0.447 5.087 4.640 -0.000 0.000 0.245 168 D C 0.408 176.495 176.300 -0.356 0.000 1.116 168 D CA -0.002 54.002 54.000 0.006 0.000 0.853 168 D CB 2.149 43.221 40.800 0.452 0.000 1.123 168 D HN 0.720 nan 8.370 nan 0.000 0.540 169 A N 2.507 125.104 122.820 -0.371 0.000 2.209 169 A HA -0.067 4.252 4.320 -0.000 0.000 0.212 169 A C 1.764 179.269 177.584 -0.132 0.000 1.158 169 A CA 1.107 53.000 52.037 -0.240 0.000 0.742 169 A CB -0.184 18.811 19.000 -0.009 0.000 0.790 169 A HN 0.499 nan 8.150 nan 0.000 0.472 170 S N -1.272 114.262 115.700 -0.278 0.000 2.562 170 S HA 0.266 4.736 4.470 -0.000 0.000 0.221 170 S C -0.046 174.270 174.600 -0.474 0.000 0.975 170 S CA -0.213 57.738 58.200 -0.415 0.000 0.918 170 S CB -0.362 62.483 63.200 -0.591 0.000 0.772 170 S HN 0.213 nan 8.310 nan 0.000 0.531 171 F N 1.986 121.977 119.950 0.069 0.000 2.493 171 F HA 0.513 5.040 4.527 -0.000 0.000 0.329 171 F C 0.672 176.498 175.800 0.044 0.000 1.126 171 F CA -1.777 56.258 58.000 0.057 0.000 0.937 171 F CB 1.435 40.469 39.000 0.056 0.000 1.146 171 F HN -0.115 nan 8.300 nan 0.000 0.442 172 D N 0.475 121.026 120.400 0.253 0.000 2.137 172 D HA -0.015 4.625 4.640 -0.000 0.000 0.202 172 D C 1.017 177.288 176.300 -0.048 0.000 0.970 172 D CA 1.454 55.568 54.000 0.190 0.000 0.837 172 D CB 0.316 41.328 40.800 0.352 0.000 0.981 172 D HN 0.597 nan 8.370 nan 0.000 0.475 173 T N -3.855 110.693 114.554 -0.010 0.000 2.812 173 T HA 0.606 4.956 4.350 -0.000 0.000 0.294 173 T C 0.980 175.620 174.700 -0.101 0.000 1.159 173 T CA -0.215 61.818 62.100 -0.111 0.000 1.008 173 T CB 1.872 70.692 68.868 -0.079 0.000 1.289 173 T HN -0.116 nan 8.240 nan 0.000 0.514 174 A N 1.085 123.819 122.820 -0.144 0.000 1.940 174 A HA -0.109 4.211 4.320 -0.000 0.000 0.219 174 A C 2.095 179.594 177.584 -0.141 0.000 1.176 174 A CA 1.749 53.682 52.037 -0.174 0.000 0.631 174 A CB -1.250 17.656 19.000 -0.157 0.000 0.814 174 A HN 0.827 nan 8.150 nan 0.000 0.446 175 N N 0.670 119.319 118.700 -0.085 0.000 2.348 175 N HA -0.125 4.614 4.740 -0.000 0.000 0.185 175 N C 0.582 176.060 175.510 -0.053 0.000 1.019 175 N CA 1.451 54.466 53.050 -0.058 0.000 0.880 175 N CB -0.329 38.145 38.487 -0.023 0.000 0.965 175 N HN 0.525 nan 8.380 nan 0.000 0.437 176 D N 0.852 121.229 120.400 -0.039 0.000 2.347 176 D HA 0.015 4.655 4.640 -0.000 0.000 0.213 176 D C 0.880 177.111 176.300 -0.116 0.000 0.985 176 D CA -0.053 53.962 54.000 0.025 0.000 0.879 176 D CB 0.187 41.103 40.800 0.194 0.000 0.919 176 D HN 0.445 nan 8.370 nan 0.000 0.526 177 I N 1.120 121.477 120.570 -0.355 0.000 2.671 177 I HA 0.041 4.211 4.170 -0.000 0.000 0.285 177 I C 0.053 175.980 176.117 -0.316 0.000 1.148 177 I CA -0.734 60.187 61.300 -0.632 0.000 1.386 177 I CB -0.100 37.581 38.000 -0.531 0.000 1.406 177 I HN -0.236 nan 8.210 nan 0.000 0.540 178 D N 4.446 124.698 120.400 -0.247 0.000 2.313 178 D HA 0.105 4.745 4.640 -0.000 0.000 0.247 178 D C 0.672 176.908 176.300 -0.106 0.000 1.094 178 D CA -0.551 53.394 54.000 -0.092 0.000 0.925 178 D CB 1.116 41.926 40.800 0.016 0.000 1.188 178 D HN 0.501 nan 8.370 nan 0.000 0.430 179 E N 1.357 121.519 120.200 -0.064 0.000 2.106 179 E HA -0.203 4.147 4.350 -0.000 0.000 0.192 179 E C 1.551 178.122 176.600 -0.047 0.000 0.984 179 E CA 0.823 57.189 56.400 -0.055 0.000 0.806 179 E CB -0.298 29.381 29.700 -0.036 0.000 0.750 179 E HN 0.833 nan 8.360 nan 0.000 0.458 180 E N 0.680 120.859 120.200 -0.035 0.000 2.070 180 E HA -0.219 4.131 4.350 -0.000 0.000 0.197 180 E C 2.117 178.682 176.600 -0.059 0.000 1.004 180 E CA 2.317 58.700 56.400 -0.028 0.000 0.805 180 E CB -0.024 29.670 29.700 -0.010 0.000 0.744 180 E HN 0.322 nan 8.360 nan 0.000 0.451 181 T N -0.861 113.625 114.554 -0.114 0.000 2.777 181 T HA -0.178 4.172 4.350 -0.000 0.000 0.266 181 T C 1.940 176.503 174.700 -0.228 0.000 1.040 181 T CA 1.545 63.477 62.100 -0.280 0.000 1.141 181 T CB -0.322 68.278 68.868 -0.448 0.000 0.868 181 T HN 0.106 nan 8.240 nan 0.000 0.444 182 K N 1.101 121.414 120.400 -0.145 0.000 2.218 182 K HA -0.130 4.189 4.320 -0.000 0.000 0.205 182 K C 1.902 178.505 176.600 0.005 0.000 1.046 182 K CA 1.684 57.940 56.287 -0.051 0.000 0.933 182 K CB -0.284 32.177 32.500 -0.066 0.000 0.728 182 K HN 0.594 nan 8.250 nan 0.000 0.454 183 N N 0.310 119.005 118.700 -0.008 0.000 2.322 183 N HA -0.061 4.679 4.740 -0.000 0.000 0.181 183 N C 0.057 175.589 175.510 0.036 0.000 1.088 183 N CA -0.337 52.722 53.050 0.015 0.000 0.885 183 N CB 0.140 38.629 38.487 0.003 0.000 1.013 183 N HN 0.176 nan 8.380 nan 0.000 0.472 184 N N 2.638 121.364 118.700 0.043 0.000 2.356 184 N HA -0.116 4.624 4.740 -0.000 0.000 0.252 184 N C 0.918 176.494 175.510 0.110 0.000 1.241 184 N CA 0.568 53.671 53.050 0.089 0.000 0.861 184 N CB 1.078 39.652 38.487 0.144 0.000 1.075 184 N HN 0.100 nan 8.380 nan 0.000 0.461 185 K N 3.163 123.605 120.400 0.069 0.000 2.103 185 K HA -0.129 4.191 4.320 -0.000 0.000 0.207 185 K C 1.390 178.008 176.600 0.030 0.000 1.048 185 K CA 1.199 57.512 56.287 0.044 0.000 0.930 185 K CB 0.165 32.680 32.500 0.025 0.000 0.716 185 K HN 0.428 nan 8.250 nan 0.000 0.444 186 R N -0.487 120.021 120.500 0.014 0.000 2.090 186 R HA -0.061 4.279 4.340 -0.000 0.000 0.228 186 R C 1.973 178.164 176.300 -0.183 0.000 1.110 186 R CA 1.298 57.335 56.100 -0.105 0.000 0.973 186 R CB -0.792 29.372 30.300 -0.226 0.000 0.869 186 R HN 0.372 nan 8.270 nan 0.000 0.440 187 Y N 0.373 120.598 120.300 -0.125 0.000 2.457 187 Y HA 0.033 4.583 4.550 -0.000 0.000 0.292 187 Y C 1.897 177.777 175.900 -0.035 0.000 1.125 187 Y CA 0.532 58.540 58.100 -0.154 0.000 1.254 187 Y CB -0.426 37.947 38.460 -0.145 0.000 1.012 187 Y HN 0.154 nan 8.280 nan 0.000 0.555 188 N N -0.460 118.317 118.700 0.129 0.000 2.149 188 N HA -0.166 4.574 4.740 -0.000 0.000 0.188 188 N C 1.138 176.695 175.510 0.079 0.000 1.019 188 N CA 1.297 54.404 53.050 0.096 0.000 0.857 188 N CB -0.048 38.478 38.487 0.065 0.000 0.997 188 N HN 0.101 nan 8.380 nan 0.000 0.426 189 M N 0.423 120.057 119.600 0.058 0.000 2.563 189 M HA 0.230 4.710 4.480 -0.000 0.000 0.231 189 M C -0.528 175.810 176.300 0.063 0.000 1.136 189 M CA 0.338 55.672 55.300 0.057 0.000 1.026 189 M CB -0.696 31.935 32.600 0.053 0.000 1.597 189 M HN 0.052 nan 8.290 nan 0.000 0.495 190 L N 1.089 122.358 121.223 0.076 0.000 2.354 190 L HA 0.522 4.862 4.340 -0.000 0.000 0.269 190 L C 0.036 177.058 176.870 0.253 0.000 1.005 190 L CA -0.730 54.163 54.840 0.088 0.000 0.819 190 L CB 1.935 43.949 42.059 -0.076 0.000 1.311 190 L HN 0.153 nan 8.230 nan 0.000 0.423 191 Q N 1.142 121.071 119.800 0.216 0.000 2.553 191 Q HA 0.379 4.719 4.340 -0.000 0.000 0.293 191 Q C -0.934 175.081 176.000 0.025 0.000 1.038 191 Q CA -0.874 54.998 55.803 0.116 0.000 0.777 191 Q CB 1.679 30.429 28.738 0.020 0.000 1.487 191 Q HN 0.624 nan 8.270 nan 0.000 0.426 192 N N 0.177 118.749 118.700 -0.214 0.000 2.725 192 N HA -0.218 4.522 4.740 -0.000 0.000 0.251 192 N C -0.392 175.060 175.510 -0.096 0.000 1.031 192 N CA 1.493 54.429 53.050 -0.189 0.000 0.720 192 N CB -1.812 36.628 38.487 -0.079 0.000 0.930 192 N HN 0.773 nan 8.380 nan 0.000 0.543 193 Y N -2.548 117.769 120.300 0.028 0.000 2.531 193 Y HA 0.284 4.834 4.550 -0.000 0.000 0.249 193 Y C 1.252 177.198 175.900 0.076 0.000 1.168 193 Y CA -0.235 57.910 58.100 0.075 0.000 1.226 193 Y CB -0.201 38.297 38.460 0.063 0.000 1.177 193 Y HN 0.086 nan 8.280 nan 0.000 0.527 194 T N -1.820 112.705 114.554 -0.048 0.000 2.828 194 T HA 0.224 4.574 4.350 -0.000 0.000 0.290 194 T C 1.257 175.973 174.700 0.028 0.000 1.019 194 T CA -0.404 61.716 62.100 0.033 0.000 1.031 194 T CB 1.103 69.935 68.868 -0.059 0.000 1.001 194 T HN 0.332 nan 8.240 nan 0.000 0.531 195 I N 0.335 120.922 120.570 0.029 0.000 2.163 195 I HA -0.140 4.030 4.170 -0.000 0.000 0.243 195 I C 2.910 179.065 176.117 0.063 0.000 1.085 195 I CA 1.837 63.274 61.300 0.229 0.000 1.347 195 I CB -0.451 37.755 38.000 0.343 0.000 1.044 195 I HN 0.879 nan 8.210 nan 0.000 0.408 196 E N 1.011 120.989 120.200 -0.370 0.000 2.077 196 E HA -0.253 4.097 4.350 -0.000 0.000 0.193 196 E C 1.672 178.109 176.600 -0.272 0.000 0.989 196 E CA 1.453 57.511 56.400 -0.571 0.000 0.800 196 E CB 0.082 29.270 29.700 -0.854 0.000 0.746 196 E HN 0.407 nan 8.360 nan 0.000 0.452 197 D N 0.215 120.504 120.400 -0.186 0.000 2.123 197 D HA -0.164 4.476 4.640 -0.000 0.000 0.196 197 D C 2.005 178.261 176.300 -0.074 0.000 0.992 197 D CA 1.320 55.242 54.000 -0.129 0.000 0.833 197 D CB -0.281 40.433 40.800 -0.143 0.000 0.954 197 D HN 0.237 nan 8.370 nan 0.000 0.455 198 V N 0.428 120.354 119.914 0.018 0.000 2.548 198 V HA -0.025 4.095 4.120 -0.000 0.000 0.249 198 V C 2.112 178.114 176.094 -0.153 0.000 1.055 198 V CA 1.806 64.136 62.300 0.049 0.000 1.065 198 V CB -0.270 31.714 31.823 0.268 0.000 0.681 198 V HN 0.119 nan 8.190 nan 0.000 0.462 199 A N 0.756 123.342 122.820 -0.390 0.000 1.902 199 A HA -0.262 4.058 4.320 -0.000 0.000 0.217 199 A C 2.003 179.367 177.584 -0.368 0.000 1.181 199 A CA 2.391 53.919 52.037 -0.847 0.000 0.623 199 A CB -1.113 17.204 19.000 -1.140 0.000 0.818 199 A HN 0.753 nan 8.150 nan 0.000 0.443 200 N N -0.301 118.264 118.700 -0.225 0.000 2.084 200 N HA -0.083 4.657 4.740 -0.000 0.000 0.190 200 N C 1.719 177.192 175.510 -0.062 0.000 1.030 200 N CA 1.228 54.216 53.050 -0.102 0.000 0.849 200 N CB -0.261 38.169 38.487 -0.095 0.000 1.012 200 N HN 0.412 nan 8.380 nan 0.000 0.423 201 L N 1.082 122.257 121.223 -0.080 0.000 2.012 201 L HA -0.183 4.157 4.340 -0.000 0.000 0.210 201 L C 2.220 179.050 176.870 -0.067 0.000 1.073 201 L CA 1.151 55.951 54.840 -0.066 0.000 0.748 201 L CB -0.394 41.647 42.059 -0.030 0.000 0.891 201 L HN 0.231 nan 8.230 nan 0.000 0.431 202 I N -1.156 119.396 120.570 -0.031 0.000 2.163 202 I HA -0.363 3.807 4.170 -0.000 0.000 0.243 202 I C 2.606 178.762 176.117 0.065 0.000 1.085 202 I CA 1.411 62.756 61.300 0.074 0.000 1.347 202 I CB -0.511 37.525 38.000 0.060 0.000 1.044 202 I HN 0.324 nan 8.210 nan 0.000 0.408 203 H N 0.952 119.968 119.070 -0.089 0.000 2.319 203 H HA -0.247 4.309 4.556 -0.000 0.000 0.299 203 H C 2.249 177.521 175.328 -0.094 0.000 1.092 203 H CA 2.184 58.185 56.048 -0.079 0.000 1.302 203 H CB -0.146 29.550 29.762 -0.111 0.000 1.373 203 H HN 0.299 nan 8.280 nan 0.000 0.497 204 Q N 0.102 119.790 119.800 -0.187 0.000 2.084 204 Q HA -0.152 4.188 4.340 -0.000 0.000 0.202 204 Q C 1.945 177.766 176.000 -0.298 0.000 0.978 204 Q CA 1.751 57.407 55.803 -0.244 0.000 0.844 204 Q CB 0.101 28.745 28.738 -0.156 0.000 0.898 204 Q HN 0.500 nan 8.270 nan 0.000 0.426 205 K N -1.088 119.075 120.400 -0.396 0.000 2.076 205 K HA -0.096 4.224 4.320 -0.000 0.000 0.204 205 K C 1.080 177.211 176.600 -0.783 0.000 1.051 205 K CA 1.131 56.978 56.287 -0.734 0.000 0.949 205 K CB 0.240 32.008 32.500 -1.221 0.000 0.726 205 K HN 0.262 nan 8.250 nan 0.000 0.443 206 Y N -0.619 119.652 120.300 -0.049 0.000 2.471 206 Y HA 0.273 4.823 4.550 -0.000 0.000 0.249 206 Y C 1.000 176.883 175.900 -0.029 0.000 1.116 206 Y CA -0.060 58.023 58.100 -0.028 0.000 1.240 206 Y CB 0.930 39.389 38.460 -0.001 0.000 1.251 206 Y HN 0.208 nan 8.280 nan 0.000 0.527 207 G N 1.192 110.000 108.800 0.013 0.000 2.542 207 G HA2 -0.244 3.716 3.960 -0.000 0.000 0.235 207 G HA3 -0.244 3.716 3.960 -0.000 0.000 0.235 207 G C -0.395 174.617 174.900 0.187 0.000 1.286 207 G CA -0.676 44.433 45.100 0.015 0.000 0.904 207 G HN 0.116 nan 8.290 nan 0.000 0.577 208 K N 0.469 120.977 120.400 0.181 0.000 2.144 208 K HA 0.598 4.918 4.320 -0.000 0.000 0.270 208 K C 0.817 177.492 176.600 0.125 0.000 1.005 208 K CA 0.123 56.512 56.287 0.171 0.000 0.932 208 K CB 1.163 33.738 32.500 0.126 0.000 1.021 208 K HN 0.684 nan 8.250 nan 0.000 0.462 209 I N -0.811 119.830 120.570 0.119 0.000 3.133 209 I HA 0.400 4.570 4.170 -0.000 0.000 0.311 209 I C 0.112 176.277 176.117 0.081 0.000 1.072 209 I CA -0.858 60.506 61.300 0.107 0.000 1.015 209 I CB 1.803 39.891 38.000 0.148 0.000 1.233 209 I HN 0.585 nan 8.210 nan 0.000 0.473 210 N N 1.716 120.453 118.700 0.062 0.000 2.116 210 N HA 0.315 5.055 4.740 -0.000 0.000 0.230 210 N C -0.777 174.748 175.510 0.025 0.000 1.326 210 N CA -0.238 52.836 53.050 0.040 0.000 0.867 210 N CB 0.554 39.056 38.487 0.026 0.000 1.174 210 N HN 0.743 nan 8.380 nan 0.000 0.506 211 M N 0.795 120.414 119.600 0.033 0.000 2.433 211 M HA 0.454 4.934 4.480 -0.000 0.000 0.290 211 M C -2.001 174.309 176.300 0.016 0.000 1.173 211 M CA -0.859 54.446 55.300 0.008 0.000 0.905 211 M CB 3.117 35.710 32.600 -0.012 0.000 1.692 211 M HN -0.019 nan 8.290 nan 0.000 0.462 212 L N 3.238 124.449 121.223 -0.020 0.000 2.438 212 L HA 0.780 5.120 4.340 -0.000 0.000 0.270 212 L C -1.778 175.032 176.870 -0.099 0.000 0.972 212 L CA -0.530 54.276 54.840 -0.056 0.000 0.831 212 L CB 2.184 44.210 42.059 -0.055 0.000 1.273 212 L HN 0.532 nan 8.230 nan 0.000 0.405 213 V N 4.692 124.504 119.914 -0.170 0.000 2.409 213 V HA 0.379 4.499 4.120 -0.000 0.000 0.291 213 V C -0.530 175.447 176.094 -0.195 0.000 1.020 213 V CA -0.626 61.580 62.300 -0.157 0.000 0.848 213 V CB 1.319 33.047 31.823 -0.158 0.000 0.990 213 V HN 0.753 nan 8.190 nan 0.000 0.430 214 H N 3.767 122.723 119.070 -0.190 0.000 2.640 214 H HA 0.398 4.954 4.556 -0.000 0.000 0.297 214 H C -0.278 174.976 175.328 -0.124 0.000 1.073 214 H CA 0.108 56.059 56.048 -0.162 0.000 1.305 214 H CB 1.571 31.271 29.762 -0.104 0.000 1.404 214 H HN 0.614 nan 8.280 nan 0.000 0.459 215 S N 6.787 122.330 115.700 -0.262 0.000 2.474 215 S HA 0.312 4.782 4.470 -0.000 0.000 0.224 215 S C -1.255 173.242 174.600 -0.171 0.000 1.209 215 S CA -0.691 57.432 58.200 -0.128 0.000 1.212 215 S CB -0.988 62.147 63.200 -0.108 0.000 1.137 215 S HN 0.630 nan 8.310 nan 0.000 0.446 216 L N -0.516 120.562 121.223 -0.242 0.000 2.465 216 L HA 1.113 5.453 4.340 -0.000 0.000 0.257 216 L C -0.960 175.851 176.870 -0.099 0.000 0.988 216 L CA -0.878 53.830 54.840 -0.221 0.000 0.827 216 L CB 1.444 43.318 42.059 -0.309 0.000 1.397 216 L HN 0.118 nan 8.230 nan 0.000 0.410 217 A N 1.475 124.227 122.820 -0.113 0.000 2.604 217 A HA 0.853 5.173 4.320 -0.000 0.000 0.295 217 A C -1.641 175.836 177.584 -0.178 0.000 1.067 217 A CA -0.426 51.561 52.037 -0.082 0.000 0.683 217 A CB 1.634 20.617 19.000 -0.029 0.000 1.281 217 A HN 0.984 nan 8.150 nan 0.000 0.407 218 N N -1.014 117.580 118.700 -0.176 0.000 2.710 218 N HA 0.710 5.450 4.740 -0.000 0.000 0.257 218 N C -1.343 174.072 175.510 -0.159 0.000 1.327 218 N CA 0.012 52.936 53.050 -0.210 0.000 0.861 218 N CB 2.072 40.371 38.487 -0.313 0.000 1.532 218 N HN 1.478 nan 8.380 nan 0.000 0.499 219 A N 1.616 124.351 122.820 -0.142 0.000 2.541 219 A HA 0.200 4.520 4.320 -0.000 0.000 0.285 219 A C 0.248 177.783 177.584 -0.082 0.000 1.058 219 A CA -0.682 51.284 52.037 -0.118 0.000 0.886 219 A CB 0.560 19.467 19.000 -0.155 0.000 1.411 219 A HN 0.818 nan 8.150 nan 0.000 0.403 220 K N 1.004 121.374 120.400 -0.050 0.000 2.360 220 K HA -0.077 4.243 4.320 -0.000 0.000 0.201 220 K C 0.167 176.761 176.600 -0.010 0.000 1.046 220 K CA 1.870 58.147 56.287 -0.017 0.000 0.945 220 K CB 0.208 32.711 32.500 0.005 0.000 0.750 220 K HN 0.649 nan 8.250 nan 0.000 0.464 221 E N 1.205 121.394 120.200 -0.019 0.000 2.685 221 E HA 0.034 4.384 4.350 -0.000 0.000 0.208 221 E C 0.854 177.436 176.600 -0.030 0.000 0.996 221 E CA -0.197 56.198 56.400 -0.009 0.000 1.054 221 E CB 1.033 30.739 29.700 0.010 0.000 1.075 221 E HN 0.076 nan 8.360 nan 0.000 0.460 222 V N 2.298 122.177 119.914 -0.059 0.000 2.568 222 V HA -0.269 3.851 4.120 -0.000 0.000 0.253 222 V C 2.296 178.348 176.094 -0.070 0.000 1.072 222 V CA 2.199 64.437 62.300 -0.104 0.000 1.084 222 V CB -0.106 31.633 31.823 -0.139 0.000 0.676 222 V HN 0.424 nan 8.190 nan 0.000 0.469 223 Q N 0.229 120.020 119.800 -0.016 0.000 2.472 223 Q HA -0.031 4.309 4.340 -0.000 0.000 0.208 223 Q C 0.543 176.560 176.000 0.029 0.000 0.958 223 Q CA 0.588 56.407 55.803 0.028 0.000 0.932 223 Q CB -0.136 28.633 28.738 0.052 0.000 1.007 223 Q HN 0.578 nan 8.270 nan 0.000 0.508 224 K N 2.598 123.003 120.400 0.009 0.000 2.130 224 K HA 0.178 4.498 4.320 -0.000 0.000 0.268 224 K C -0.522 176.081 176.600 0.006 0.000 0.983 224 K CA -0.525 55.771 56.287 0.016 0.000 0.893 224 K CB 0.913 33.423 32.500 0.017 0.000 1.066 224 K HN 0.158 nan 8.250 nan 0.000 0.450 225 D N 1.191 121.600 120.400 0.014 0.000 2.361 225 D HA -0.091 4.549 4.640 -0.000 0.000 0.239 225 D C 1.097 177.407 176.300 0.017 0.000 1.200 225 D CA -0.367 53.639 54.000 0.010 0.000 0.915 225 D CB 0.705 41.515 40.800 0.016 0.000 1.170 225 D HN 0.322 nan 8.370 nan 0.000 0.444 226 L N 0.272 121.510 121.223 0.025 0.000 2.042 226 L HA -0.154 4.186 4.340 -0.000 0.000 0.210 226 L C 2.203 179.087 176.870 0.022 0.000 1.076 226 L CA 1.239 56.105 54.840 0.045 0.000 0.749 226 L CB -0.311 41.783 42.059 0.059 0.000 0.893 226 L HN 0.590 nan 8.230 nan 0.000 0.432 227 L N -0.197 121.032 121.223 0.010 0.000 2.191 227 L HA -0.237 4.103 4.340 -0.000 0.000 0.212 227 L C 1.109 177.975 176.870 -0.006 0.000 1.103 227 L CA 1.621 56.459 54.840 -0.005 0.000 0.769 227 L CB -0.263 41.795 42.059 -0.002 0.000 0.908 227 L HN 0.454 nan 8.230 nan 0.000 0.438 228 N N -1.636 117.067 118.700 0.005 0.000 2.235 228 N HA 0.030 4.769 4.740 -0.000 0.000 0.209 228 N C -0.221 175.295 175.510 0.011 0.000 1.122 228 N CA -0.181 52.873 53.050 0.006 0.000 0.845 228 N CB 0.550 39.043 38.487 0.011 0.000 1.004 228 N HN 0.064 nan 8.380 nan 0.000 0.499 229 T N 0.646 115.210 114.554 0.017 0.000 2.869 229 T HA 0.198 4.548 4.350 -0.000 0.000 0.295 229 T C 0.698 175.411 174.700 0.022 0.000 0.987 229 T CA -0.563 61.558 62.100 0.035 0.000 1.109 229 T CB 1.007 69.924 68.868 0.082 0.000 0.932 229 T HN 0.185 nan 8.240 nan 0.000 0.518 230 S N 2.967 118.686 115.700 0.032 0.000 2.645 230 S HA 0.299 4.769 4.470 -0.000 0.000 0.266 230 S C 1.378 176.002 174.600 0.041 0.000 1.258 230 S CA -0.892 57.321 58.200 0.021 0.000 0.990 230 S CB 1.062 64.276 63.200 0.022 0.000 0.967 230 S HN 0.764 nan 8.310 nan 0.000 0.556 231 R N 1.003 121.514 120.500 0.019 0.000 2.083 231 R HA -0.129 4.211 4.340 -0.000 0.000 0.237 231 R C 2.372 178.724 176.300 0.086 0.000 1.137 231 R CA 1.822 57.944 56.100 0.037 0.000 0.951 231 R CB -0.482 29.823 30.300 0.008 0.000 0.851 231 R HN 0.854 nan 8.270 nan 0.000 0.434 232 K N -0.538 119.895 120.400 0.055 0.000 2.044 232 K HA -0.160 4.160 4.320 -0.000 0.000 0.210 232 K C 1.942 178.576 176.600 0.058 0.000 1.049 232 K CA 1.964 58.281 56.287 0.050 0.000 0.927 232 K CB -0.504 32.016 32.500 0.032 0.000 0.713 232 K HN 0.368 nan 8.250 nan 0.000 0.443 233 G N -0.040 108.798 108.800 0.063 0.000 2.421 233 G HA2 -0.311 3.649 3.960 -0.000 0.000 0.216 233 G HA3 -0.311 3.649 3.960 -0.000 0.000 0.216 233 G C 1.441 176.391 174.900 0.084 0.000 1.171 233 G CA 1.051 46.185 45.100 0.057 0.000 0.775 233 G HN 0.498 nan 8.290 nan 0.000 0.543 234 Y N 1.052 121.340 120.300 -0.020 0.000 2.145 234 Y HA -0.040 4.510 4.550 -0.000 0.000 0.286 234 Y C 2.663 178.553 175.900 -0.016 0.000 1.145 234 Y CA 1.476 59.564 58.100 -0.020 0.000 1.148 234 Y CB -0.168 38.284 38.460 -0.014 0.000 0.981 234 Y HN 0.093 nan 8.280 nan 0.000 0.507 235 L N -0.094 121.226 121.223 0.162 0.000 2.131 235 L HA -0.204 4.136 4.340 -0.000 0.000 0.210 235 L C 2.100 178.956 176.870 -0.024 0.000 1.092 235 L CA 1.717 56.589 54.840 0.053 0.000 0.759 235 L CB -0.667 41.444 42.059 0.087 0.000 0.903 235 L HN 0.281 nan 8.230 nan 0.000 0.435 236 D N 0.239 120.629 120.400 -0.016 0.000 2.104 236 D HA -0.211 4.429 4.640 -0.000 0.000 0.194 236 D C 2.200 178.455 176.300 -0.076 0.000 0.994 236 D CA 1.447 55.422 54.000 -0.040 0.000 0.830 236 D CB 0.143 40.927 40.800 -0.027 0.000 0.959 236 D HN 0.257 nan 8.370 nan 0.000 0.452 237 A N -0.220 122.534 122.820 -0.109 0.000 1.883 237 A HA -0.135 4.185 4.320 -0.000 0.000 0.217 237 A C 2.246 179.741 177.584 -0.149 0.000 1.186 237 A CA 1.277 53.224 52.037 -0.150 0.000 0.624 237 A CB -0.928 17.950 19.000 -0.203 0.000 0.822 237 A HN 0.349 nan 8.150 nan 0.000 0.444 238 L N -0.751 120.356 121.223 -0.192 0.000 2.056 238 L HA -0.120 4.220 4.340 -0.000 0.000 0.207 238 L C 2.894 179.755 176.870 -0.015 0.000 1.078 238 L CA 1.790 56.549 54.840 -0.135 0.000 0.749 238 L CB -0.395 41.560 42.059 -0.173 0.000 0.901 238 L HN 0.444 nan 8.230 nan 0.000 0.433 239 S N -0.787 114.906 115.700 -0.011 0.000 2.356 239 S HA -0.159 4.311 4.470 -0.000 0.000 0.223 239 S C 2.091 176.731 174.600 0.066 0.000 1.032 239 S CA 1.235 59.463 58.200 0.046 0.000 1.005 239 S CB -0.018 63.177 63.200 -0.009 0.000 0.867 239 S HN 0.229 nan 8.310 nan 0.000 0.449 240 K N 1.078 121.474 120.400 -0.006 0.000 2.186 240 K HA 0.255 4.575 4.320 -0.000 0.000 0.202 240 K C 2.123 178.743 176.600 0.032 0.000 1.052 240 K CA 0.884 57.159 56.287 -0.021 0.000 0.965 240 K CB -0.654 31.782 32.500 -0.107 0.000 0.746 240 K HN 0.361 nan 8.250 nan 0.000 0.457 241 S N -0.024 115.690 115.700 0.023 0.000 2.497 241 S HA 0.127 4.597 4.470 -0.000 0.000 0.218 241 S C 1.633 176.263 174.600 0.050 0.000 1.023 241 S CA 0.166 58.403 58.200 0.061 0.000 0.913 241 S CB 0.463 63.662 63.200 -0.001 0.000 0.800 241 S HN 0.131 nan 8.310 nan 0.000 0.505 242 S N -0.100 115.612 115.700 0.021 0.000 3.066 242 S HA 0.218 4.688 4.470 -0.000 0.000 0.235 242 S C 1.369 175.961 174.600 -0.014 0.000 0.995 242 S CA -0.267 57.918 58.200 -0.024 0.000 0.835 242 S CB -0.641 62.551 63.200 -0.014 0.000 0.814 242 S HN 0.451 nan 8.310 nan 0.000 0.594 243 Y N 3.918 124.211 120.300 -0.012 0.000 2.207 243 Y HA -0.210 4.340 4.550 -0.000 0.000 0.287 243 Y C 2.603 178.538 175.900 0.059 0.000 1.156 243 Y CA 1.664 59.773 58.100 0.016 0.000 1.182 243 Y CB -0.600 37.871 38.460 0.019 0.000 0.979 243 Y HN 0.390 nan 8.280 nan 0.000 0.521 244 S N -0.043 115.693 115.700 0.061 0.000 2.407 244 S HA -0.286 4.184 4.470 -0.000 0.000 0.235 244 S C 1.971 176.621 174.600 0.084 0.000 1.036 244 S CA 1.538 59.815 58.200 0.128 0.000 1.013 244 S CB -1.212 62.158 63.200 0.282 0.000 0.820 244 S HN 0.509 nan 8.310 nan 0.000 0.476 245 L N 1.456 122.616 121.223 -0.105 0.000 2.027 245 L HA 0.146 4.486 4.340 -0.000 0.000 0.206 245 L C 2.264 179.023 176.870 -0.185 0.000 1.074 245 L CA 1.514 56.208 54.840 -0.242 0.000 0.745 245 L CB -0.593 41.156 42.059 -0.517 0.000 0.898 245 L HN 0.351 nan 8.230 nan 0.000 0.433 246 I N -1.063 119.323 120.570 -0.306 0.000 2.179 246 I HA -0.305 3.865 4.170 -0.000 0.000 0.242 246 I C 2.704 178.636 176.117 -0.308 0.000 1.088 246 I CA 1.549 62.658 61.300 -0.317 0.000 1.357 246 I CB -0.573 37.178 38.000 -0.414 0.000 1.051 246 I HN 0.365 nan 8.210 nan 0.000 0.409 247 S N 0.857 116.289 115.700 -0.448 0.000 2.356 247 S HA -0.172 4.298 4.470 -0.000 0.000 0.223 247 S C 2.123 176.836 174.600 0.189 0.000 1.032 247 S CA 1.201 59.336 58.200 -0.108 0.000 1.005 247 S CB -0.327 62.903 63.200 0.050 0.000 0.867 247 S HN 0.349 nan 8.310 nan 0.000 0.449 248 L N 0.946 122.301 121.223 0.221 0.000 1.990 248 L HA -0.202 4.138 4.340 -0.000 0.000 0.213 248 L C 2.643 179.673 176.870 0.267 0.000 1.072 248 L CA 2.102 57.141 54.840 0.331 0.000 0.755 248 L CB -0.913 41.265 42.059 0.199 0.000 0.889 248 L HN 0.515 nan 8.230 nan 0.000 0.432 249 C N -0.556 118.791 119.300 0.079 0.000 2.413 249 C HA -0.195 4.265 4.460 -0.000 0.000 0.276 249 C C 2.827 177.803 174.990 -0.023 0.000 1.236 249 C CA 0.920 59.951 59.018 0.022 0.000 1.735 249 C CB -0.871 26.845 27.740 -0.041 0.000 2.031 249 C HN 0.481 nan 8.230 nan 0.000 0.474 250 K N -0.122 120.216 120.400 -0.103 0.000 2.032 250 K HA -0.190 4.130 4.320 -0.000 0.000 0.209 250 K C 1.858 178.268 176.600 -0.317 0.000 1.048 250 K CA 1.974 58.098 56.287 -0.273 0.000 0.927 250 K CB -0.338 31.903 32.500 -0.431 0.000 0.712 250 K HN 0.574 nan 8.250 nan 0.000 0.441 251 Y N -0.733 119.614 120.300 0.078 0.000 2.286 251 Y HA -0.023 4.527 4.550 -0.000 0.000 0.293 251 Y C 1.962 177.801 175.900 -0.101 0.000 1.124 251 Y CA 0.813 58.918 58.100 0.008 0.000 1.178 251 Y CB -0.270 38.221 38.460 0.052 0.000 1.010 251 Y HN 0.013 nan 8.280 nan 0.000 0.536 252 F N -2.082 117.912 119.950 0.074 0.000 2.512 252 F HA -0.061 4.466 4.527 -0.000 0.000 0.296 252 F C 2.298 178.045 175.800 -0.089 0.000 1.110 252 F CA 0.389 58.390 58.000 0.003 0.000 1.446 252 F CB -0.361 38.663 39.000 0.041 0.000 1.092 252 F HN -0.167 nan 8.300 nan 0.000 0.554 253 V N 0.808 120.701 119.914 -0.034 0.000 2.392 253 V HA -0.337 3.783 4.120 -0.000 0.000 0.249 253 V C 1.629 177.580 176.094 -0.239 0.000 1.059 253 V CA 2.403 64.558 62.300 -0.242 0.000 1.051 253 V CB -0.516 30.967 31.823 -0.567 0.000 0.658 253 V HN 0.385 nan 8.190 nan 0.000 0.455 254 N N 0.058 118.641 118.700 -0.195 0.000 2.443 254 N HA -0.069 4.671 4.740 -0.000 0.000 0.184 254 N C 1.356 176.733 175.510 -0.222 0.000 1.037 254 N CA 1.530 54.477 53.050 -0.172 0.000 0.896 254 N CB -0.145 38.253 38.487 -0.149 0.000 0.959 254 N HN 0.779 nan 8.380 nan 0.000 0.442 255 I N -2.940 117.497 120.570 -0.222 0.000 3.927 255 I HA 0.313 4.482 4.170 -0.000 0.000 0.332 255 I C -0.453 175.638 176.117 -0.044 0.000 1.485 255 I CA -0.267 60.895 61.300 -0.230 0.000 1.131 255 I CB 0.224 38.045 38.000 -0.298 0.000 1.092 255 I HN -0.127 nan 8.210 nan 0.000 0.410 256 M N 1.361 120.943 119.600 -0.031 0.000 2.537 256 M HA 0.493 4.973 4.480 -0.000 0.000 0.324 256 M C -0.262 176.050 176.300 0.019 0.000 1.187 256 M CA -0.556 54.755 55.300 0.018 0.000 0.993 256 M CB 2.105 34.716 32.600 0.019 0.000 1.666 256 M HN 0.010 nan 8.290 nan 0.000 0.461 257 K N 1.524 121.945 120.400 0.035 0.000 2.168 257 K HA 0.386 4.706 4.320 -0.000 0.000 0.258 257 K C -2.457 174.166 176.600 0.038 0.000 1.010 257 K CA -1.552 54.757 56.287 0.038 0.000 0.929 257 K CB -0.012 32.510 32.500 0.037 0.000 0.998 257 K HN 0.245 nan 8.250 nan 0.000 0.479 258 P HA -0.057 nan 4.420 nan 0.000 0.269 258 P C -0.818 176.500 177.300 0.030 0.000 1.217 258 P CA 0.257 63.386 63.100 0.048 0.000 0.783 258 P CB 0.383 32.108 31.700 0.043 0.000 0.898 259 Q N -2.173 117.642 119.800 0.026 0.000 2.481 259 Q HA -0.179 4.160 4.340 -0.000 0.000 0.258 259 Q C -0.091 175.910 176.000 0.002 0.000 0.961 259 Q CA 0.514 56.322 55.803 0.009 0.000 1.121 259 Q CB -2.352 26.387 28.738 0.002 0.000 1.503 259 Q HN 0.402 nan 8.270 nan 0.000 0.544 260 S N -0.166 115.540 115.700 0.010 0.000 2.608 260 S HA 0.474 4.944 4.470 -0.000 0.000 0.261 260 S C 0.138 174.730 174.600 -0.013 0.000 1.314 260 S CA -0.081 58.121 58.200 0.002 0.000 0.992 260 S CB 1.692 64.899 63.200 0.012 0.000 0.935 260 S HN 0.357 nan 8.310 nan 0.000 0.564 261 S N 0.029 115.716 115.700 -0.022 0.000 2.546 261 S HA 0.716 5.186 4.470 -0.000 0.000 0.274 261 S C -1.495 173.081 174.600 -0.040 0.000 1.121 261 S CA -0.778 57.397 58.200 -0.041 0.000 0.887 261 S CB 0.455 63.614 63.200 -0.068 0.000 1.094 261 S HN 0.543 nan 8.310 nan 0.000 0.474 262 I N 4.336 124.878 120.570 -0.046 0.000 2.582 262 I HA 0.581 4.751 4.170 -0.000 0.000 0.292 262 I C -0.690 175.393 176.117 -0.056 0.000 1.066 262 I CA -0.931 60.340 61.300 -0.048 0.000 1.053 262 I CB 1.922 39.898 38.000 -0.041 0.000 1.241 262 I HN 0.745 nan 8.210 nan 0.000 0.421 263 I N 2.247 122.783 120.570 -0.057 0.000 2.934 263 I HA 0.865 5.035 4.170 -0.000 0.000 0.306 263 I C -0.298 175.794 176.117 -0.042 0.000 1.110 263 I CA -0.388 60.878 61.300 -0.057 0.000 1.019 263 I CB 2.385 40.349 38.000 -0.061 0.000 1.227 263 I HN 0.600 nan 8.210 nan 0.000 0.434 264 S N 3.937 119.609 115.700 -0.047 0.000 2.704 264 S HA 0.750 5.220 4.470 -0.000 0.000 0.296 264 S C -1.108 173.476 174.600 -0.026 0.000 1.138 264 S CA -0.895 57.299 58.200 -0.010 0.000 0.875 264 S CB 1.841 64.979 63.200 -0.103 0.000 1.151 264 S HN 0.614 nan 8.310 nan 0.000 0.500 265 L N 1.417 122.650 121.223 0.016 0.000 2.329 265 L HA 0.726 5.066 4.340 -0.000 0.000 0.279 265 L C 0.370 177.244 176.870 0.006 0.000 1.014 265 L CA -0.090 54.734 54.840 -0.028 0.000 0.814 265 L CB 1.419 43.466 42.059 -0.020 0.000 1.257 265 L HN 1.063 nan 8.230 nan 0.000 0.424 266 T N 1.899 116.438 114.554 -0.026 0.000 2.742 266 T HA 0.662 5.012 4.350 -0.000 0.000 0.282 266 T C -1.805 172.950 174.700 0.091 0.000 1.025 266 T CA -0.268 61.846 62.100 0.023 0.000 1.020 266 T CB 1.745 70.590 68.868 -0.040 0.000 1.317 266 T HN 0.393 nan 8.240 nan 0.000 0.538 267 Y N -0.109 120.157 120.300 -0.056 0.000 2.544 267 Y HA 0.451 5.000 4.550 -0.000 0.000 0.342 267 Y C 0.456 176.332 175.900 -0.041 0.000 1.062 267 Y CA -0.914 57.138 58.100 -0.081 0.000 1.023 267 Y CB 1.563 39.926 38.460 -0.163 0.000 1.308 267 Y HN 0.890 nan 8.280 nan 0.000 0.457 268 H N 3.429 122.017 119.070 -0.802 0.000 2.546 268 H HA 0.123 4.679 4.556 -0.000 0.000 0.277 268 H C 1.664 176.691 175.328 -0.501 0.000 1.004 268 H CA 1.459 57.226 56.048 -0.468 0.000 1.231 268 H CB 0.139 29.728 29.762 -0.288 0.000 1.382 268 H HN 0.731 nan 8.280 nan 0.000 0.580 269 A N -0.131 122.211 122.820 -0.796 0.000 2.084 269 A HA -0.209 4.111 4.320 -0.000 0.000 0.221 269 A C 2.537 180.016 177.584 -0.175 0.000 1.161 269 A CA 1.596 53.380 52.037 -0.422 0.000 0.653 269 A CB -0.837 17.942 19.000 -0.369 0.000 0.802 269 A HN 0.640 nan 8.150 nan 0.000 0.457 270 S N -1.241 114.379 115.700 -0.133 0.000 2.399 270 S HA -0.172 4.298 4.470 -0.000 0.000 0.231 270 S C 1.712 176.253 174.600 -0.099 0.000 1.022 270 S CA 1.397 59.568 58.200 -0.048 0.000 0.983 270 S CB -0.164 63.026 63.200 -0.017 0.000 0.803 270 S HN 0.588 nan 8.310 nan 0.000 0.480 271 Q N 0.198 119.865 119.800 -0.221 0.000 2.423 271 Q HA 0.405 4.745 4.340 -0.000 0.000 0.231 271 Q C -0.057 175.762 176.000 -0.301 0.000 0.894 271 Q CA 0.706 56.370 55.803 -0.233 0.000 0.938 271 Q CB 0.380 28.991 28.738 -0.212 0.000 1.079 271 Q HN 0.415 nan 8.270 nan 0.000 0.552 272 K N 0.517 120.650 120.400 -0.445 0.000 2.469 272 K HA 0.360 4.680 4.320 -0.000 0.000 0.254 272 K C -0.864 175.612 176.600 -0.207 0.000 0.939 272 K CA -0.779 55.328 56.287 -0.300 0.000 0.812 272 K CB 2.979 35.284 32.500 -0.324 0.000 1.301 272 K HN -0.053 nan 8.250 nan 0.000 0.433 273 V N 1.758 121.612 119.914 -0.101 0.000 2.555 273 V HA 0.284 4.404 4.120 -0.000 0.000 0.286 273 V C -0.470 175.598 176.094 -0.043 0.000 1.044 273 V CA -0.372 61.894 62.300 -0.056 0.000 1.026 273 V CB 1.116 32.929 31.823 -0.017 0.000 0.981 273 V HN 0.458 nan 8.190 nan 0.000 0.480 274 V N 8.350 128.250 119.914 -0.023 0.000 2.304 274 V HA 0.649 4.769 4.120 -0.000 0.000 0.278 274 V C -2.411 173.699 176.094 0.026 0.000 1.018 274 V CA -1.993 60.314 62.300 0.013 0.000 0.814 274 V CB 1.268 33.111 31.823 0.034 0.000 1.021 274 V HN 0.992 nan 8.190 nan 0.000 0.440 275 P HA 0.443 nan 4.420 nan 0.000 0.268 275 P C 0.962 178.169 177.300 -0.154 0.000 1.204 275 P CA 1.411 64.501 63.100 -0.016 0.000 0.768 275 P CB 1.085 32.801 31.700 0.026 0.000 0.842 276 G N 1.920 110.558 108.800 -0.271 0.000 2.254 276 G HA2 -0.287 3.673 3.960 -0.000 0.000 0.225 276 G HA3 -0.287 3.673 3.960 -0.000 0.000 0.225 276 G C -0.098 174.503 174.900 -0.498 0.000 1.003 276 G CA -0.448 44.159 45.100 -0.822 0.000 0.622 276 G HN 0.524 nan 8.290 nan 0.000 0.507 277 Y N 3.352 123.467 120.300 -0.308 0.000 2.632 277 Y HA 0.541 5.091 4.550 -0.000 0.000 0.336 277 Y C 1.089 176.936 175.900 -0.089 0.000 1.237 277 Y CA -0.026 57.985 58.100 -0.148 0.000 1.595 277 Y CB -0.121 38.340 38.460 0.002 0.000 1.508 277 Y HN 0.376 nan 8.280 nan 0.000 0.480 278 G N 0.738 109.421 108.800 -0.195 0.000 2.568 278 G HA2 0.452 4.412 3.960 -0.000 0.000 0.293 278 G HA3 0.452 4.412 3.960 -0.000 0.000 0.293 278 G C 0.712 175.528 174.900 -0.141 0.000 1.347 278 G CA -0.478 44.550 45.100 -0.120 0.000 1.039 278 G HN 1.037 nan 8.290 nan 0.000 0.523 279 G N -2.331 106.436 108.800 -0.056 0.000 2.162 279 G HA2 0.212 4.172 3.960 -0.000 0.000 0.260 279 G HA3 0.212 4.172 3.960 -0.000 0.000 0.260 279 G C 1.502 176.385 174.900 -0.027 0.000 0.976 279 G CA 1.141 46.215 45.100 -0.043 0.000 0.655 279 G HN 2.564 nan 8.290 nan 0.000 0.533 280 G N -1.350 107.449 108.800 -0.001 0.000 2.176 280 G HA2 -0.250 3.710 3.960 -0.000 0.000 0.253 280 G HA3 -0.250 3.710 3.960 -0.000 0.000 0.253 280 G C 1.304 176.099 174.900 -0.176 0.000 0.979 280 G CA 1.070 46.137 45.100 -0.055 0.000 0.641 280 G HN 0.693 nan 8.290 nan 0.000 0.530 281 M N 1.708 121.176 119.600 -0.220 0.000 2.108 281 M HA -0.118 4.362 4.480 -0.000 0.000 0.261 281 M C 2.921 179.192 176.300 -0.048 0.000 1.066 281 M CA 2.519 57.637 55.300 -0.304 0.000 1.107 281 M CB -1.509 30.604 32.600 -0.811 0.000 1.356 281 M HN 0.805 nan 8.290 nan 0.000 0.406 282 S N -0.150 115.607 115.700 0.094 0.000 2.370 282 S HA -0.123 4.347 4.470 -0.000 0.000 0.226 282 S C 2.011 176.679 174.600 0.112 0.000 1.033 282 S CA 1.790 60.147 58.200 0.261 0.000 1.011 282 S CB -0.797 62.540 63.200 0.229 0.000 0.852 282 S HN 0.473 nan 8.310 nan 0.000 0.457 283 S N 2.829 118.555 115.700 0.045 0.000 2.382 283 S HA 0.118 4.588 4.470 -0.000 0.000 0.228 283 S C 2.302 176.868 174.600 -0.056 0.000 1.027 283 S CA 0.975 59.179 58.200 0.007 0.000 0.991 283 S CB -0.868 62.326 63.200 -0.010 0.000 0.823 283 S HN 0.800 nan 8.310 nan 0.000 0.469 284 A N 1.933 124.692 122.820 -0.102 0.000 1.930 284 A HA -0.052 4.268 4.320 -0.000 0.000 0.217 284 A C 2.088 179.663 177.584 -0.015 0.000 1.175 284 A CA 1.085 53.069 52.037 -0.089 0.000 0.627 284 A CB -0.254 18.678 19.000 -0.113 0.000 0.815 284 A HN 0.193 nan 8.150 nan 0.000 0.443 285 K N 0.091 120.518 120.400 0.045 0.000 2.103 285 K HA 0.070 4.390 4.320 -0.000 0.000 0.204 285 K C 2.221 178.838 176.600 0.027 0.000 1.052 285 K CA 1.250 57.578 56.287 0.068 0.000 0.945 285 K CB -0.903 31.694 32.500 0.162 0.000 0.722 285 K HN 0.424 nan 8.250 nan 0.000 0.443 286 A N 1.514 124.350 122.820 0.026 0.000 1.902 286 A HA -0.112 4.208 4.320 -0.000 0.000 0.217 286 A C 2.413 180.000 177.584 0.005 0.000 1.181 286 A CA 2.201 54.245 52.037 0.013 0.000 0.623 286 A CB -0.649 18.362 19.000 0.020 0.000 0.818 286 A HN 0.286 nan 8.150 nan 0.000 0.443 287 A N -0.576 122.244 122.820 0.000 0.000 1.902 287 A HA -0.020 4.300 4.320 -0.000 0.000 0.217 287 A C 2.176 179.752 177.584 -0.014 0.000 1.181 287 A CA 1.629 53.666 52.037 -0.001 0.000 0.623 287 A CB -0.629 18.367 19.000 -0.006 0.000 0.818 287 A HN 0.689 nan 8.150 nan 0.000 0.443 288 L N -0.007 121.198 121.223 -0.029 0.000 2.017 288 L HA -0.186 4.154 4.340 -0.000 0.000 0.208 288 L C 2.288 179.129 176.870 -0.050 0.000 1.073 288 L CA 2.448 57.253 54.840 -0.058 0.000 0.745 288 L CB -0.444 41.574 42.059 -0.069 0.000 0.894 288 L HN 0.517 nan 8.230 nan 0.000 0.432 289 E N -1.194 118.986 120.200 -0.032 0.000 2.110 289 E HA -0.221 4.129 4.350 -0.000 0.000 0.193 289 E C 2.256 178.846 176.600 -0.015 0.000 0.988 289 E CA 1.293 57.676 56.400 -0.028 0.000 0.804 289 E CB -0.198 29.491 29.700 -0.019 0.000 0.745 289 E HN 0.534 nan 8.360 nan 0.000 0.458 290 S N 0.659 116.355 115.700 -0.008 0.000 2.368 290 S HA -0.160 4.310 4.470 -0.000 0.000 0.224 290 S C 1.482 176.083 174.600 0.001 0.000 1.029 290 S CA 1.354 59.554 58.200 -0.001 0.000 0.988 290 S CB -0.166 63.037 63.200 0.006 0.000 0.838 290 S HN 0.140 nan 8.310 nan 0.000 0.462 291 D N 0.760 121.158 120.400 -0.002 0.000 2.178 291 D HA -0.040 4.600 4.640 -0.000 0.000 0.201 291 D C 2.019 178.317 176.300 -0.003 0.000 0.980 291 D CA 1.276 55.278 54.000 0.002 0.000 0.842 291 D CB -0.870 39.920 40.800 -0.017 0.000 0.948 291 D HN 0.391 nan 8.370 nan 0.000 0.472 292 T N 0.787 115.328 114.554 -0.023 0.000 2.720 292 T HA -0.144 4.206 4.350 -0.000 0.000 0.268 292 T C 1.989 176.689 174.700 -0.001 0.000 1.037 292 T CA 1.029 63.114 62.100 -0.025 0.000 1.144 292 T CB 0.006 68.850 68.868 -0.041 0.000 0.864 292 T HN 0.176 nan 8.240 nan 0.000 0.444 293 R N 0.259 120.761 120.500 0.002 0.000 2.070 293 R HA -0.055 4.285 4.340 -0.000 0.000 0.233 293 R C 2.563 178.878 176.300 0.026 0.000 1.137 293 R CA 1.269 57.376 56.100 0.011 0.000 0.945 293 R CB -0.864 29.436 30.300 -0.000 0.000 0.845 293 R HN 0.237 nan 8.270 nan 0.000 0.430 294 V N 1.699 121.630 119.914 0.028 0.000 2.343 294 V HA -0.230 3.890 4.120 -0.000 0.000 0.247 294 V C 2.368 178.531 176.094 0.115 0.000 1.051 294 V CA 1.664 63.992 62.300 0.046 0.000 1.036 294 V CB -0.481 31.389 31.823 0.077 0.000 0.654 294 V HN 0.288 nan 8.190 nan 0.000 0.451 295 L N 0.091 121.385 121.223 0.118 0.000 2.083 295 L HA -0.167 4.172 4.340 -0.000 0.000 0.209 295 L C 2.719 179.651 176.870 0.103 0.000 1.083 295 L CA 1.517 56.437 54.840 0.134 0.000 0.752 295 L CB -0.765 41.328 42.059 0.057 0.000 0.899 295 L HN 0.371 nan 8.230 nan 0.000 0.433 296 A N -0.692 122.166 122.820 0.062 0.000 1.933 296 A HA -0.286 4.034 4.320 -0.000 0.000 0.218 296 A C 2.171 179.783 177.584 0.046 0.000 1.175 296 A CA 1.583 53.647 52.037 0.044 0.000 0.628 296 A CB -0.819 18.198 19.000 0.029 0.000 0.814 296 A HN 0.501 nan 8.150 nan 0.000 0.444 297 Y N 0.212 120.464 120.300 -0.080 0.000 2.114 297 Y HA -0.261 4.289 4.550 -0.000 0.000 0.284 297 Y C 2.547 178.380 175.900 -0.111 0.000 1.143 297 Y CA 2.309 60.322 58.100 -0.145 0.000 1.135 297 Y CB -0.435 37.866 38.460 -0.264 0.000 0.980 297 Y HN 0.475 nan 8.280 nan 0.000 0.499 298 H N -0.154 118.889 119.070 -0.045 0.000 2.363 298 H HA -0.067 4.489 4.556 -0.000 0.000 0.301 298 H C 2.397 177.695 175.328 -0.050 0.000 1.074 298 H CA 1.864 57.843 56.048 -0.115 0.000 1.354 298 H CB -0.409 29.396 29.762 0.072 0.000 1.397 298 H HN 0.391 nan 8.280 nan 0.000 0.516 299 L N -0.225 121.095 121.223 0.162 0.000 2.156 299 L HA -0.018 4.322 4.340 -0.000 0.000 0.208 299 L C 2.758 179.698 176.870 0.116 0.000 1.095 299 L CA 0.866 55.834 54.840 0.213 0.000 0.770 299 L CB -0.470 41.662 42.059 0.122 0.000 0.914 299 L HN 0.263 nan 8.230 nan 0.000 0.439 300 G N -0.375 108.425 108.800 0.000 0.000 2.404 300 G HA2 -0.181 3.779 3.960 -0.000 0.000 0.215 300 G HA3 -0.181 3.779 3.960 -0.000 0.000 0.215 300 G C 1.739 176.580 174.900 -0.098 0.000 1.174 300 G CA 0.147 45.224 45.100 -0.039 0.000 0.780 300 G HN 0.107 nan 8.290 nan 0.000 0.537 301 R N 0.643 121.012 120.500 -0.217 0.000 2.073 301 R HA 0.018 4.358 4.340 -0.000 0.000 0.229 301 R C 2.148 178.311 176.300 -0.228 0.000 1.120 301 R CA 1.343 57.288 56.100 -0.258 0.000 0.967 301 R CB -0.908 29.115 30.300 -0.461 0.000 0.862 301 R HN 0.493 nan 8.270 nan 0.000 0.436 302 N N -1.075 117.466 118.700 -0.266 0.000 2.415 302 N HA -0.033 4.707 4.740 -0.000 0.000 0.176 302 N C 0.373 175.442 175.510 -0.735 0.000 1.042 302 N CA 0.574 53.323 53.050 -0.501 0.000 0.902 302 N CB 0.264 38.371 38.487 -0.634 0.000 0.986 302 N HN 0.212 nan 8.380 nan 0.000 0.447 303 Y N -0.963 119.308 120.300 -0.047 0.000 2.610 303 Y HA 0.266 4.816 4.550 -0.000 0.000 0.254 303 Y C 0.186 176.067 175.900 -0.030 0.000 1.110 303 Y CA -0.686 57.395 58.100 -0.032 0.000 1.238 303 Y CB 0.195 38.641 38.460 -0.022 0.000 1.322 303 Y HN -0.151 nan 8.280 nan 0.000 0.547 304 N N 1.543 120.284 118.700 0.067 0.000 2.727 304 N HA -0.217 4.523 4.740 -0.000 0.000 0.249 304 N C -1.005 174.537 175.510 0.053 0.000 1.048 304 N CA 0.566 53.639 53.050 0.038 0.000 0.714 304 N CB -1.226 37.271 38.487 0.017 0.000 0.959 304 N HN 0.473 nan 8.380 nan 0.000 0.544 305 I N 0.524 121.140 120.570 0.077 0.000 2.493 305 I HA 0.365 4.535 4.170 -0.000 0.000 0.298 305 I C 0.656 176.784 176.117 0.020 0.000 0.998 305 I CA -0.818 60.509 61.300 0.045 0.000 1.137 305 I CB 1.622 39.651 38.000 0.048 0.000 1.310 305 I HN -0.011 nan 8.210 nan 0.000 0.445 306 R N 5.581 126.077 120.500 -0.007 0.000 2.668 306 R HA 0.755 5.095 4.340 -0.000 0.000 0.279 306 R C -0.962 175.321 176.300 -0.028 0.000 0.976 306 R CA -0.832 55.255 56.100 -0.021 0.000 0.978 306 R CB 2.540 32.814 30.300 -0.044 0.000 1.133 306 R HN 0.536 nan 8.270 nan 0.000 0.484 307 I N 1.306 121.859 120.570 -0.028 0.000 2.644 307 I HA 0.383 4.553 4.170 -0.000 0.000 0.291 307 I C -1.565 174.529 176.117 -0.038 0.000 1.180 307 I CA -0.570 60.709 61.300 -0.035 0.000 1.040 307 I CB 1.875 39.859 38.000 -0.026 0.000 1.255 307 I HN 0.664 nan 8.210 nan 0.000 0.422 308 N N 3.387 122.057 118.700 -0.050 0.000 2.647 308 N HA 0.453 5.193 4.740 -0.000 0.000 0.266 308 N C -1.551 173.923 175.510 -0.060 0.000 1.373 308 N CA -0.527 52.493 53.050 -0.049 0.000 0.807 308 N CB 2.446 40.903 38.487 -0.049 0.000 1.513 308 N HN 0.493 nan 8.380 nan 0.000 0.505 309 T N 0.283 114.798 114.554 -0.066 0.000 2.893 309 T HA 0.628 4.978 4.350 -0.000 0.000 0.293 309 T C -1.040 173.594 174.700 -0.109 0.000 1.027 309 T CA -0.484 61.565 62.100 -0.086 0.000 0.988 309 T CB 0.695 69.509 68.868 -0.090 0.000 1.043 309 T HN 0.287 nan 8.240 nan 0.000 0.461 310 I N 3.349 123.844 120.570 -0.125 0.000 2.321 310 I HA 0.330 4.500 4.170 -0.000 0.000 0.291 310 I C 0.423 176.407 176.117 -0.221 0.000 0.998 310 I CA -0.482 60.721 61.300 -0.162 0.000 1.227 310 I CB 1.781 39.689 38.000 -0.154 0.000 1.368 310 I HN 0.479 nan 8.210 nan 0.000 0.466 311 S N 5.917 121.411 115.700 -0.344 0.000 2.411 311 S HA 0.591 5.061 4.470 -0.000 0.000 0.304 311 S C 0.054 174.515 174.600 -0.232 0.000 1.098 311 S CA -0.626 57.330 58.200 -0.406 0.000 1.068 311 S CB 0.093 62.680 63.200 -1.021 0.000 1.032 311 S HN 0.638 nan 8.310 nan 0.000 0.511 312 A N 4.178 126.924 122.820 -0.122 0.000 2.304 312 A HA 0.761 5.081 4.320 -0.000 0.000 0.301 312 A C 0.860 178.530 177.584 0.143 0.000 1.132 312 A CA -0.296 51.680 52.037 -0.102 0.000 0.819 312 A CB 0.424 19.156 19.000 -0.446 0.000 1.094 312 A HN 0.864 nan 8.150 nan 0.000 0.492 313 G N 0.584 109.484 108.800 0.167 0.000 2.588 313 G HA2 0.544 4.504 3.960 -0.000 0.000 0.278 313 G HA3 0.544 4.504 3.960 -0.000 0.000 0.278 313 G C -2.528 172.525 174.900 0.254 0.000 1.307 313 G CA -1.188 44.058 45.100 0.243 0.000 1.016 313 G HN 0.603 nan 8.290 nan 0.000 0.503 314 P HA 0.377 nan 4.420 nan 0.000 0.279 314 P C -1.088 176.267 177.300 0.091 0.000 1.239 314 P CA -0.314 62.847 63.100 0.102 0.000 0.789 314 P CB 1.744 33.493 31.700 0.080 0.000 0.933 315 L N 2.131 123.358 121.223 0.005 0.000 2.431 315 L HA 0.434 4.774 4.340 -0.000 0.000 0.266 315 L C 0.069 176.868 176.870 -0.119 0.000 0.978 315 L CA -0.760 54.009 54.840 -0.120 0.000 0.822 315 L CB 2.134 43.911 42.059 -0.470 0.000 1.310 315 L HN 0.201 nan 8.230 nan 0.000 0.409 316 K N 3.058 123.405 120.400 -0.089 0.000 2.243 316 K HA 0.265 4.585 4.320 -0.000 0.000 0.232 316 K C -0.205 176.340 176.600 -0.091 0.000 1.237 316 K CA 0.015 56.266 56.287 -0.061 0.000 1.161 316 K CB -0.179 32.303 32.500 -0.030 0.000 1.505 316 K HN 0.758 nan 8.250 nan 0.000 0.271 317 S N 0.924 116.557 115.700 -0.111 0.000 2.693 317 S HA 0.202 4.672 4.470 -0.000 0.000 0.276 317 S C 1.182 175.746 174.600 -0.059 0.000 1.192 317 S CA -0.865 57.267 58.200 -0.114 0.000 0.994 317 S CB 1.768 64.881 63.200 -0.146 0.000 1.012 317 S HN 0.664 nan 8.310 nan 0.000 0.550 318 R N 0.443 120.914 120.500 -0.048 0.000 2.096 318 R HA -0.153 4.187 4.340 -0.000 0.000 0.240 318 R C 2.328 178.624 176.300 -0.006 0.000 1.139 318 R CA 1.750 57.840 56.100 -0.015 0.000 0.952 318 R CB -1.151 29.150 30.300 0.002 0.000 0.854 318 R HN 0.851 nan 8.270 nan 0.000 0.436 319 A N 0.520 123.329 122.820 -0.020 0.000 1.902 319 A HA -0.107 4.213 4.320 -0.000 0.000 0.217 319 A C 2.356 179.938 177.584 -0.003 0.000 1.181 319 A CA 1.699 53.724 52.037 -0.020 0.000 0.623 319 A CB -0.784 18.192 19.000 -0.040 0.000 0.818 319 A HN 0.563 nan 8.150 nan 0.000 0.443 320 A N -1.080 121.737 122.820 -0.006 0.000 1.902 320 A HA -0.091 4.229 4.320 -0.000 0.000 0.217 320 A C 2.309 179.921 177.584 0.046 0.000 1.181 320 A CA 2.312 54.359 52.037 0.016 0.000 0.623 320 A CB -1.221 17.776 19.000 -0.007 0.000 0.818 320 A HN 0.425 nan 8.150 nan 0.000 0.443 321 T N 0.133 114.705 114.554 0.030 0.000 2.821 321 T HA 0.057 4.406 4.350 -0.000 0.000 0.267 321 T C 2.198 176.927 174.700 0.048 0.000 1.046 321 T CA 1.323 63.446 62.100 0.039 0.000 1.139 321 T CB -0.387 68.493 68.868 0.020 0.000 0.871 321 T HN 0.583 nan 8.240 nan 0.000 0.454 322 A N 1.113 123.957 122.820 0.040 0.000 1.972 322 A HA 0.059 4.379 4.320 -0.000 0.000 0.219 322 A C 1.309 178.928 177.584 0.058 0.000 1.169 322 A CA 0.670 52.733 52.037 0.043 0.000 0.635 322 A CB -0.807 18.213 19.000 0.034 0.000 0.810 322 A HN 0.504 nan 8.150 nan 0.000 0.446 368 F N 0.466 120.467 119.950 0.084 0.000 2.225 368 F HA -0.052 4.475 4.527 -0.000 0.000 0.302 368 F C 2.116 178.021 175.800 0.175 0.000 1.068 368 F CA 1.217 59.298 58.000 0.135 0.000 1.327 368 F CB -0.183 38.887 39.000 0.116 0.000 1.043 368 F HN 0.474 nan 8.300 nan 0.000 0.506 369 I N 0.126 120.860 120.570 0.272 0.000 2.333 369 I HA -0.223 3.947 4.170 -0.000 0.000 0.246 369 I C 2.018 178.224 176.117 0.148 0.000 1.106 369 I CA 1.616 63.021 61.300 0.175 0.000 1.411 369 I CB -0.599 37.461 38.000 0.100 0.000 1.082 369 I HN -0.003 nan 8.210 nan 0.000 0.420 370 D N -0.454 120.027 120.400 0.134 0.000 2.123 370 D HA -0.273 4.367 4.640 -0.000 0.000 0.196 370 D C 1.978 178.376 176.300 0.162 0.000 0.992 370 D CA 1.656 55.724 54.000 0.115 0.000 0.833 370 D CB -0.397 40.454 40.800 0.085 0.000 0.954 370 D HN 0.453 nan 8.370 nan 0.000 0.455 371 Y N 1.992 122.347 120.300 0.092 0.000 2.114 371 Y HA -0.181 4.369 4.550 -0.000 0.000 0.284 371 Y C 2.382 178.396 175.900 0.190 0.000 1.143 371 Y CA 1.734 59.911 58.100 0.130 0.000 1.135 371 Y CB -0.500 38.031 38.460 0.118 0.000 0.980 371 Y HN -0.067 nan 8.280 nan 0.000 0.499 372 A N 0.459 123.348 122.820 0.115 0.000 1.908 372 A HA -0.178 4.142 4.320 -0.000 0.000 0.218 372 A C 2.345 179.964 177.584 0.059 0.000 1.181 372 A CA 2.045 54.106 52.037 0.039 0.000 0.627 372 A CB -1.168 17.925 19.000 0.155 0.000 0.818 372 A HN 0.604 nan 8.150 nan 0.000 0.445 373 I N -0.881 119.730 120.570 0.068 0.000 2.202 373 I HA -0.248 3.922 4.170 -0.000 0.000 0.242 373 I C 2.588 178.728 176.117 0.038 0.000 1.091 373 I CA 1.789 63.125 61.300 0.060 0.000 1.368 373 I CB -0.335 37.696 38.000 0.050 0.000 1.058 373 I HN 0.550 nan 8.210 nan 0.000 0.410 374 E N 0.538 120.751 120.200 0.022 0.000 2.058 374 E HA -0.315 4.035 4.350 -0.000 0.000 0.194 374 E C 2.298 178.881 176.600 -0.028 0.000 0.997 374 E CA 1.602 58.001 56.400 -0.002 0.000 0.801 374 E CB -0.284 29.432 29.700 0.026 0.000 0.746 374 E HN 0.446 nan 8.360 nan 0.000 0.450 375 Y N 0.936 121.131 120.300 -0.175 0.000 2.081 375 Y HA -0.302 4.248 4.550 -0.000 0.000 0.280 375 Y C 2.768 178.703 175.900 0.058 0.000 1.163 375 Y CA 2.221 60.272 58.100 -0.082 0.000 1.135 375 Y CB -0.689 37.563 38.460 -0.347 0.000 0.970 375 Y HN 0.092 nan 8.280 nan 0.000 0.498 376 S N -0.285 115.529 115.700 0.190 0.000 2.370 376 S HA -0.240 4.230 4.470 -0.000 0.000 0.226 376 S C 1.850 176.458 174.600 0.014 0.000 1.033 376 S CA 1.827 60.112 58.200 0.142 0.000 1.011 376 S CB -0.426 62.864 63.200 0.151 0.000 0.852 376 S HN 0.670 nan 8.310 nan 0.000 0.457 377 E N 0.144 120.330 120.200 -0.024 0.000 2.268 377 E HA -0.077 4.273 4.350 -0.000 0.000 0.195 377 E C 2.081 178.586 176.600 -0.157 0.000 0.995 377 E CA 0.697 57.057 56.400 -0.065 0.000 0.836 377 E CB 0.010 29.683 29.700 -0.044 0.000 0.763 377 E HN 0.473 nan 8.360 nan 0.000 0.491 378 K N -0.422 119.807 120.400 -0.284 0.000 2.166 378 K HA -0.049 4.271 4.320 -0.000 0.000 0.201 378 K C 1.002 177.224 176.600 -0.630 0.000 1.052 378 K CA 0.795 56.762 56.287 -0.533 0.000 0.969 378 K CB 0.283 32.282 32.500 -0.834 0.000 0.761 378 K HN 0.087 nan 8.250 nan 0.000 0.459 379 Y N -0.133 119.989 120.300 -0.295 0.000 2.462 379 Y HA 0.374 4.924 4.550 -0.000 0.000 0.253 379 Y C 0.570 176.389 175.900 -0.134 0.000 1.095 379 Y CA -0.335 57.598 58.100 -0.278 0.000 1.283 379 Y CB 0.308 38.452 38.460 -0.527 0.000 1.138 379 Y HN -0.044 nan 8.280 nan 0.000 0.522 380 A N 1.507 124.349 122.820 0.037 0.000 2.483 380 A HA 0.134 4.454 4.320 -0.000 0.000 0.238 380 A C -1.344 176.249 177.584 0.015 0.000 1.070 380 A CA -0.904 51.159 52.037 0.042 0.000 0.770 380 A CB -0.140 18.884 19.000 0.041 0.000 1.008 380 A HN 0.128 nan 8.150 nan 0.000 0.497 381 P HA -0.119 nan 4.420 nan 0.000 0.218 381 P C -0.011 177.286 177.300 -0.005 0.000 1.154 381 P CA 1.042 64.144 63.100 0.004 0.000 0.872 381 P CB -0.011 31.689 31.700 0.001 0.000 0.790 382 L N -0.278 120.945 121.223 -0.001 0.000 2.264 382 L HA 0.207 4.547 4.340 -0.000 0.000 0.289 382 L C 1.471 178.336 176.870 -0.009 0.000 1.044 382 L CA 0.111 54.948 54.840 -0.004 0.000 0.807 382 L CB 0.726 42.786 42.059 0.003 0.000 1.192 382 L HN -0.131 nan 8.230 nan 0.000 0.425 383 R N 1.412 121.901 120.500 -0.019 0.000 2.240 383 R HA 0.019 4.359 4.340 -0.000 0.000 0.203 383 R C 0.394 176.683 176.300 -0.019 0.000 1.011 383 R CA 0.020 56.102 56.100 -0.030 0.000 1.007 383 R CB 0.041 30.316 30.300 -0.041 0.000 0.911 383 R HN 0.751 nan 8.270 nan 0.000 0.468 384 Q N 1.805 121.601 119.800 -0.007 0.000 2.369 384 Q HA 0.000 4.340 4.340 -0.000 0.000 0.295 384 Q C -0.346 175.660 176.000 0.009 0.000 1.075 384 Q CA 0.155 55.959 55.803 0.001 0.000 0.941 384 Q CB 0.573 29.315 28.738 0.007 0.000 1.260 384 Q HN -0.157 nan 8.270 nan 0.000 0.417 385 K N 1.690 122.097 120.400 0.012 0.000 2.451 385 K HA 0.052 4.372 4.320 -0.000 0.000 0.280 385 K C -0.710 175.912 176.600 0.037 0.000 1.020 385 K CA -0.433 55.866 56.287 0.021 0.000 1.008 385 K CB 0.358 32.868 32.500 0.016 0.000 0.917 385 K HN 0.584 nan 8.250 nan 0.000 0.478 386 L N 6.604 127.859 121.223 0.053 0.000 2.313 386 L HA 0.266 4.606 4.340 -0.000 0.000 0.282 386 L C -1.069 175.853 176.870 0.088 0.000 1.092 386 L CA 0.216 55.105 54.840 0.082 0.000 0.831 386 L CB 0.398 42.524 42.059 0.112 0.000 1.159 386 L HN 0.559 nan 8.230 nan 0.000 0.442 387 L N 3.779 125.061 121.223 0.097 0.000 2.352 387 L HA 0.449 4.789 4.340 -0.000 0.000 0.269 387 L C 1.488 178.457 176.870 0.165 0.000 1.034 387 L CA -0.256 54.640 54.840 0.094 0.000 0.806 387 L CB 1.631 43.734 42.059 0.073 0.000 1.244 387 L HN 0.787 nan 8.230 nan 0.000 0.447 388 S N -1.407 114.368 115.700 0.125 0.000 2.399 388 S HA -0.177 4.293 4.470 -0.000 0.000 0.231 388 S C 1.632 176.372 174.600 0.234 0.000 1.022 388 S CA 1.378 59.710 58.200 0.220 0.000 0.983 388 S CB -0.733 62.504 63.200 0.061 0.000 0.803 388 S HN 0.888 nan 8.310 nan 0.000 0.480 389 T N -0.831 113.810 114.554 0.145 0.000 3.035 389 T HA -0.002 4.348 4.350 -0.000 0.000 0.268 389 T C 1.180 175.933 174.700 0.088 0.000 1.109 389 T CA 0.965 63.127 62.100 0.104 0.000 1.119 389 T CB -0.454 68.460 68.868 0.077 0.000 0.900 389 T HN 0.255 nan 8.240 nan 0.000 0.503 390 D N 1.403 121.864 120.400 0.101 0.000 2.117 390 D HA 0.016 4.656 4.640 -0.000 0.000 0.198 390 D C 1.840 178.175 176.300 0.058 0.000 0.982 390 D CA 0.676 54.721 54.000 0.074 0.000 0.828 390 D CB -0.224 40.624 40.800 0.079 0.000 0.967 390 D HN 0.357 nan 8.370 nan 0.000 0.464 391 I N 1.089 121.704 120.570 0.075 0.000 2.252 391 I HA -0.077 4.093 4.170 -0.000 0.000 0.245 391 I C 2.538 178.660 176.117 0.007 0.000 1.102 391 I CA 0.974 62.257 61.300 -0.028 0.000 1.385 391 I CB -0.859 37.001 38.000 -0.235 0.000 1.064 391 I HN -0.018 nan 8.210 nan 0.000 0.414 392 G N -0.033 108.804 108.800 0.062 0.000 2.476 392 G HA2 -0.301 3.659 3.960 -0.000 0.000 0.218 392 G HA3 -0.301 3.659 3.960 -0.000 0.000 0.218 392 G C 1.790 176.710 174.900 0.034 0.000 1.164 392 G CA 1.374 46.501 45.100 0.044 0.000 0.768 392 G HN 0.516 nan 8.290 nan 0.000 0.560 393 S N 0.001 115.726 115.700 0.041 0.000 2.406 393 S HA -0.006 4.464 4.470 -0.000 0.000 0.228 393 S C 2.257 176.901 174.600 0.074 0.000 1.020 393 S CA 1.153 59.380 58.200 0.045 0.000 0.965 393 S CB -0.196 63.022 63.200 0.031 0.000 0.798 393 S HN 0.120 nan 8.310 nan 0.000 0.488 394 V N 2.585 122.538 119.914 0.065 0.000 2.358 394 V HA -0.082 4.038 4.120 -0.000 0.000 0.246 394 V C 3.152 179.325 176.094 0.132 0.000 1.047 394 V CA 1.609 63.977 62.300 0.112 0.000 1.035 394 V CB -1.517 30.342 31.823 0.059 0.000 0.658 394 V HN 0.647 nan 8.190 nan 0.000 0.452 395 A N -0.534 122.316 122.820 0.050 0.000 1.902 395 A HA -0.249 4.071 4.320 -0.000 0.000 0.217 395 A C 2.564 180.159 177.584 0.019 0.000 1.181 395 A CA 2.253 54.298 52.037 0.013 0.000 0.623 395 A CB -0.837 18.154 19.000 -0.016 0.000 0.818 395 A HN 0.475 nan 8.150 nan 0.000 0.443 396 S N -1.364 114.362 115.700 0.045 0.000 2.370 396 S HA -0.190 4.279 4.470 -0.000 0.000 0.226 396 S C 1.768 176.415 174.600 0.077 0.000 1.033 396 S CA 1.783 60.010 58.200 0.044 0.000 1.011 396 S CB -0.537 62.694 63.200 0.051 0.000 0.852 396 S HN 0.676 nan 8.310 nan 0.000 0.457 397 F N 1.831 121.771 119.950 -0.017 0.000 2.134 397 F HA 0.072 4.599 4.527 -0.000 0.000 0.299 397 F C 1.731 177.523 175.800 -0.014 0.000 1.097 397 F CA 1.358 59.350 58.000 -0.013 0.000 1.264 397 F CB -0.419 38.574 39.000 -0.011 0.000 1.001 397 F HN 0.194 nan 8.300 nan 0.000 0.479 398 L N -0.128 120.921 121.223 -0.292 0.000 2.217 398 L HA -0.130 4.210 4.340 -0.000 0.000 0.211 398 L C 2.114 178.826 176.870 -0.264 0.000 1.107 398 L CA 0.727 55.336 54.840 -0.385 0.000 0.783 398 L CB -0.462 41.509 42.059 -0.146 0.000 0.919 398 L HN 0.230 nan 8.230 nan 0.000 0.442 399 L N -0.984 120.142 121.223 -0.161 0.000 2.558 399 L HA 0.041 4.381 4.340 -0.000 0.000 0.225 399 L C 1.339 178.146 176.870 -0.105 0.000 1.128 399 L CA -0.179 54.597 54.840 -0.108 0.000 0.868 399 L CB -0.129 41.892 42.059 -0.064 0.000 1.006 399 L HN 0.261 nan 8.230 nan 0.000 0.454 400 S N -1.535 114.081 115.700 -0.140 0.000 2.722 400 S HA 0.320 4.790 4.470 -0.000 0.000 0.292 400 S C 1.099 175.626 174.600 -0.123 0.000 1.135 400 S CA -0.860 57.283 58.200 -0.095 0.000 1.003 400 S CB 1.357 64.533 63.200 -0.039 0.000 1.067 400 S HN 0.009 nan 8.310 nan 0.000 0.546 401 R N 0.654 121.115 120.500 -0.065 0.000 2.285 401 R HA 0.037 4.377 4.340 -0.000 0.000 0.213 401 R C 1.320 177.588 176.300 -0.052 0.000 1.068 401 R CA 0.522 56.588 56.100 -0.056 0.000 1.004 401 R CB -0.698 29.588 30.300 -0.022 0.000 0.873 401 R HN 0.695 nan 8.270 nan 0.000 0.467 402 E N 0.331 120.509 120.200 -0.035 0.000 2.265 402 E HA -0.087 4.263 4.350 -0.000 0.000 0.196 402 E C 1.095 177.693 176.600 -0.003 0.000 0.996 402 E CA 1.125 57.559 56.400 0.057 0.000 0.832 402 E CB -0.005 29.835 29.700 0.234 0.000 0.756 402 E HN 0.259 nan 8.360 nan 0.000 0.491 403 S N 0.316 115.819 115.700 -0.327 0.000 2.561 403 S HA 0.143 4.613 4.470 -0.000 0.000 0.245 403 S C 1.341 175.823 174.600 -0.198 0.000 1.001 403 S CA -0.596 57.353 58.200 -0.419 0.000 1.002 403 S CB -0.026 62.575 63.200 -0.998 0.000 0.805 403 S HN 0.238 nan 8.310 nan 0.000 0.458 404 R N 0.557 120.994 120.500 -0.104 0.000 2.200 404 R HA 0.047 4.387 4.340 -0.000 0.000 0.234 404 R C 1.472 177.747 176.300 -0.042 0.000 1.127 404 R CA 1.446 57.507 56.100 -0.065 0.000 0.989 404 R CB -0.594 29.685 30.300 -0.035 0.000 0.869 404 R HN 0.448 nan 8.270 nan 0.000 0.459 405 A N 1.174 123.979 122.820 -0.026 0.000 2.423 405 A HA 0.338 4.658 4.320 -0.000 0.000 0.246 405 A C 0.475 178.057 177.584 -0.005 0.000 1.278 405 A CA -0.431 51.602 52.037 -0.007 0.000 0.903 405 A CB 0.236 19.243 19.000 0.012 0.000 0.997 405 A HN 0.210 nan 8.150 nan 0.000 0.510 406 I N 0.306 120.859 120.570 -0.027 0.000 2.330 406 I HA 0.423 4.593 4.170 -0.000 0.000 0.289 406 I C -0.099 175.996 176.117 -0.036 0.000 1.001 406 I CA -0.173 61.114 61.300 -0.022 0.000 1.193 406 I CB 1.794 39.778 38.000 -0.026 0.000 1.345 406 I HN 0.042 nan 8.210 nan 0.000 0.461 407 T N 3.296 117.841 114.554 -0.015 0.000 2.932 407 T HA 0.537 4.887 4.350 -0.000 0.000 0.318 407 T C 0.369 175.068 174.700 -0.002 0.000 1.265 407 T CA 0.373 62.464 62.100 -0.015 0.000 1.036 407 T CB 1.560 70.420 68.868 -0.013 0.000 1.209 407 T HN 0.964 nan 8.240 nan 0.000 0.484 408 G N 2.496 111.294 108.800 -0.004 0.000 2.148 408 G HA2 -0.172 3.788 3.960 -0.000 0.000 0.254 408 G HA3 -0.172 3.788 3.960 -0.000 0.000 0.254 408 G C -0.075 174.825 174.900 0.000 0.000 0.981 408 G CA 0.275 45.376 45.100 0.002 0.000 0.670 408 G HN 0.728 nan 8.290 nan 0.000 0.528 409 Q N 0.177 119.976 119.800 -0.002 0.000 2.226 409 Q HA 0.604 4.944 4.340 -0.000 0.000 0.256 409 Q C -0.165 175.831 176.000 -0.008 0.000 0.962 409 Q CA -0.177 55.630 55.803 0.008 0.000 0.887 409 Q CB 1.452 30.203 28.738 0.022 0.000 1.282 409 Q HN 0.170 nan 8.270 nan 0.000 0.449 410 T N 2.577 117.131 114.554 0.001 0.000 2.753 410 T HA 0.435 4.785 4.350 -0.000 0.000 0.297 410 T C 0.066 174.754 174.700 -0.020 0.000 0.981 410 T CA -0.416 61.654 62.100 -0.049 0.000 0.956 410 T CB 0.210 69.046 68.868 -0.053 0.000 0.936 410 T HN 0.231 nan 8.240 nan 0.000 0.463 411 I N 4.022 124.554 120.570 -0.064 0.000 2.339 411 I HA 0.293 4.463 4.170 -0.000 0.000 0.290 411 I C -0.282 175.803 176.117 -0.052 0.000 0.994 411 I CA -1.051 60.258 61.300 0.015 0.000 1.191 411 I CB 0.810 38.831 38.000 0.035 0.000 1.343 411 I HN 0.623 nan 8.210 nan 0.000 0.458 412 Y N 5.113 125.397 120.300 -0.027 0.000 2.336 412 Y HA 0.312 4.862 4.550 -0.000 0.000 0.335 412 Y C 0.463 176.339 175.900 -0.040 0.000 1.046 412 Y CA -0.288 57.784 58.100 -0.048 0.000 1.198 412 Y CB 1.222 39.633 38.460 -0.081 0.000 1.182 412 Y HN 0.228 nan 8.280 nan 0.000 0.502 413 V N 4.083 124.028 119.914 0.052 0.000 2.320 413 V HA 0.222 4.342 4.120 -0.000 0.000 0.268 413 V C -0.698 175.424 176.094 0.047 0.000 1.021 413 V CA -0.616 61.701 62.300 0.029 0.000 0.813 413 V CB 0.743 32.549 31.823 -0.028 0.000 1.054 413 V HN 0.919 nan 8.190 nan 0.000 0.444 414 D N 1.576 122.024 120.400 0.080 0.000 2.755 414 D HA 0.051 4.691 4.640 -0.000 0.000 0.293 414 D C 0.444 176.792 176.300 0.080 0.000 1.642 414 D CA -0.411 53.651 54.000 0.102 0.000 0.825 414 D CB -0.403 40.481 40.800 0.141 0.000 1.303 414 D HN 0.239 nan 8.370 nan 0.000 0.434 415 N N 0.749 119.483 118.700 0.058 0.000 2.753 415 N HA -0.165 4.575 4.740 -0.000 0.000 0.251 415 N C 1.273 176.798 175.510 0.025 0.000 1.097 415 N CA 1.866 54.939 53.050 0.039 0.000 0.786 415 N CB -1.437 37.075 38.487 0.042 0.000 1.137 415 N HN 0.859 nan 8.380 nan 0.000 0.566 416 G N -0.697 108.113 108.800 0.016 0.000 2.176 416 G HA2 -0.347 3.613 3.960 -0.000 0.000 0.253 416 G HA3 -0.347 3.613 3.960 -0.000 0.000 0.253 416 G C 0.815 175.699 174.900 -0.027 0.000 0.979 416 G CA 0.440 45.531 45.100 -0.015 0.000 0.641 416 G HN 0.424 nan 8.290 nan 0.000 0.530 417 L N 1.274 122.501 121.223 0.008 0.000 2.079 417 L HA -0.176 4.164 4.340 -0.000 0.000 0.210 417 L C 2.836 179.680 176.870 -0.044 0.000 1.081 417 L CA 2.962 57.821 54.840 0.031 0.000 0.752 417 L CB -0.593 41.526 42.059 0.099 0.000 0.896 417 L HN 0.719 nan 8.230 nan 0.000 0.433 418 N N 0.881 119.467 118.700 -0.190 0.000 2.334 418 N HA -0.270 4.470 4.740 -0.000 0.000 0.187 418 N C 1.724 177.053 175.510 -0.302 0.000 1.016 418 N CA 1.810 54.578 53.050 -0.470 0.000 0.879 418 N CB -0.753 37.107 38.487 -1.046 0.000 0.965 418 N HN 0.664 nan 8.380 nan 0.000 0.438 419 I N -3.733 116.723 120.570 -0.190 0.000 3.111 419 I HA 0.113 4.283 4.170 -0.000 0.000 0.272 419 I C 0.116 176.217 176.117 -0.027 0.000 1.268 419 I CA 0.028 61.256 61.300 -0.120 0.000 1.467 419 I CB -0.156 37.787 38.000 -0.095 0.000 1.087 419 I HN 0.004 nan 8.210 nan 0.000 0.467 420 M N 0.637 120.249 119.600 0.020 0.000 2.235 420 M HA 0.176 4.656 4.480 -0.000 0.000 0.351 420 M C 0.322 176.731 176.300 0.182 0.000 1.178 420 M CA -0.277 55.077 55.300 0.089 0.000 1.143 420 M CB 0.809 33.463 32.600 0.090 0.000 1.530 420 M HN 0.134 nan 8.290 nan 0.000 0.461 421 F N 2.730 122.678 119.950 -0.003 0.000 2.324 421 F HA 0.379 4.906 4.527 -0.000 0.000 0.260 421 F C 0.148 175.946 175.800 -0.004 0.000 1.073 421 F CA 0.386 58.385 58.000 -0.002 0.000 1.073 421 F CB -0.139 38.858 39.000 -0.006 0.000 1.114 421 F HN 0.377 nan 8.300 nan 0.000 0.588 422 L N 1.269 122.392 121.223 -0.167 0.000 2.343 422 L HA 0.397 4.737 4.340 -0.000 0.000 0.275 422 L C -2.145 174.623 176.870 -0.170 0.000 1.056 422 L CA -2.089 52.565 54.840 -0.310 0.000 0.804 422 L CB 0.312 42.122 42.059 -0.415 0.000 1.203 422 L HN 0.039 nan 8.230 nan 0.000 0.440 423 P HA -0.073 nan 4.420 nan 0.000 0.264 423 P C -0.451 176.788 177.300 -0.101 0.000 1.173 423 P CA 0.089 62.959 63.100 -0.384 0.000 0.761 423 P CB 0.323 31.746 31.700 -0.461 0.000 0.794 424 D N 0.003 120.443 120.400 0.067 0.000 2.358 424 D HA -0.009 4.631 4.640 -0.000 0.000 0.224 424 D C -0.068 176.290 176.300 0.096 0.000 1.123 424 D CA -0.123 53.928 54.000 0.085 0.000 0.833 424 D CB -0.539 40.320 40.800 0.097 0.000 0.946 424 D HN 0.136 nan 8.370 nan 0.000 0.505 425 D N 0.000 120.476 120.400 0.126 0.000 6.856 425 D HA 0.000 4.640 4.640 -0.000 0.000 0.175 425 D CA 0.000 54.060 54.000 0.100 0.000 0.868 425 D CB 0.000 40.859 40.800 0.099 0.000 0.688 425 D HN 0.000 nan 8.370 nan 0.000 0.683