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 1lxc_1_B DATA FIRST_RESID 2 DATA SEQUENCE GFLSGKRILV TGVASKLSIA YGIAQAMHRE GAELAFTYQN DKLKGRVEEF DATA SEQUENCE AAQLGSDIVL QCDVAEDASI DTMFAELGKV WPKFDGFVHS IGFAPGDQLD DATA SEQUENCE GDYVNAVTRE GFKIAHDISS YSFVAMAKAC RSMLNPGSAL LTLSYLGAER DATA SEQUENCE AIPNYNVMGL AKASLEANVR YMANAMGPEG VRVNAISAGP IRTLXXXXXX DATA SEQUENCE XFRKMLAHCE AVTPIRRTVT IEDVGNSAAF LCSDLSAGIS GEVVHVDGGF DATA SEQUENCE SIAAMNEL 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 2 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 2 G C 0.000 174.830 174.900 -0.117 0.000 0.946 2 G CA 0.000 45.000 45.100 -0.167 0.000 0.502 3 F N 0.002 119.958 119.950 0.010 0.000 2.772 3 F HA 0.405 4.932 4.527 -0.000 0.000 0.301 3 F C 0.984 176.789 175.800 0.009 0.000 1.250 3 F CA -0.052 57.958 58.000 0.018 0.000 1.441 3 F CB -0.164 38.863 39.000 0.044 0.000 1.112 3 F HN 0.206 nan 8.300 nan 0.000 0.563 4 L N -0.713 120.455 121.223 -0.092 0.000 3.086 4 L HA 0.252 4.592 4.340 -0.000 0.000 0.274 4 L C 0.648 177.487 176.870 -0.051 0.000 1.184 4 L CA -0.169 54.647 54.840 -0.040 0.000 1.002 4 L CB 0.172 42.158 42.059 -0.121 0.000 1.383 4 L HN -0.077 nan 8.230 nan 0.000 0.582 5 S N 0.672 116.337 115.700 -0.059 0.000 2.544 5 S HA 0.282 4.752 4.470 -0.000 0.000 0.290 5 S C 1.172 175.752 174.600 -0.033 0.000 1.276 5 S CA 0.980 59.151 58.200 -0.049 0.000 1.075 5 S CB 0.627 63.803 63.200 -0.041 0.000 0.849 5 S HN 0.615 nan 8.310 nan 0.000 0.494 6 G N 2.540 111.314 108.800 -0.042 0.000 2.179 6 G HA2 -0.178 3.782 3.960 -0.000 0.000 0.220 6 G HA3 -0.178 3.782 3.960 -0.000 0.000 0.220 6 G C -0.214 174.639 174.900 -0.078 0.000 0.990 6 G CA -0.419 44.650 45.100 -0.050 0.000 0.646 6 G HN 0.521 nan 8.290 nan 0.000 0.517 7 K N 0.754 121.107 120.400 -0.078 0.000 2.185 7 K HA 0.516 4.836 4.320 -0.000 0.000 0.269 7 K C 0.188 176.688 176.600 -0.166 0.000 0.987 7 K CA -0.598 55.629 56.287 -0.101 0.000 0.865 7 K CB 1.360 33.830 32.500 -0.049 0.000 1.090 7 K HN 0.307 nan 8.250 nan 0.000 0.450 8 R N 3.145 123.462 120.500 -0.306 0.000 2.239 8 R HA 0.409 4.749 4.340 -0.000 0.000 0.332 8 R C -0.185 175.936 176.300 -0.299 0.000 0.988 8 R CA -0.589 55.101 56.100 -0.683 0.000 0.859 8 R CB 0.651 30.030 30.300 -1.536 0.000 1.148 8 R HN 0.355 nan 8.270 nan 0.000 0.482 9 I N 4.172 124.758 120.570 0.026 0.000 2.441 9 I HA 0.267 4.437 4.170 -0.000 0.000 0.295 9 I C -0.237 176.122 176.117 0.404 0.000 0.994 9 I CA -1.206 60.252 61.300 0.263 0.000 1.144 9 I CB 1.622 39.715 38.000 0.155 0.000 1.314 9 I HN 0.394 nan 8.210 nan 0.000 0.445 10 L N 7.531 129.021 121.223 0.444 0.000 2.292 10 L HA 0.513 4.853 4.340 -0.000 0.000 0.284 10 L C -0.654 176.299 176.870 0.139 0.000 1.065 10 L CA -0.112 54.865 54.840 0.229 0.000 0.806 10 L CB 1.371 43.559 42.059 0.215 0.000 1.175 10 L HN 0.307 nan 8.230 nan 0.000 0.431 11 V N 4.404 124.250 119.914 -0.113 0.000 2.350 11 V HA 0.497 4.617 4.120 -0.000 0.000 0.285 11 V C 0.318 176.400 176.094 -0.020 0.000 1.014 11 V CA -0.286 61.967 62.300 -0.077 0.000 0.831 11 V CB 1.354 33.033 31.823 -0.239 0.000 1.000 11 V HN 0.937 nan 8.190 nan 0.000 0.433 12 T N 0.721 115.308 114.554 0.055 0.000 2.912 12 T HA 0.659 5.009 4.350 -0.000 0.000 0.280 12 T C 1.056 175.788 174.700 0.054 0.000 0.989 12 T CA 0.236 62.355 62.100 0.032 0.000 0.995 12 T CB 1.603 70.455 68.868 -0.026 0.000 1.077 12 T HN 1.816 nan 8.240 nan 0.000 0.531 13 G N -0.093 108.731 108.800 0.041 0.000 2.148 13 G HA2 -0.207 3.753 3.960 -0.000 0.000 0.254 13 G HA3 -0.207 3.753 3.960 -0.000 0.000 0.254 13 G C 0.048 175.003 174.900 0.090 0.000 0.981 13 G CA -0.040 45.085 45.100 0.041 0.000 0.670 13 G HN 1.101 nan 8.290 nan 0.000 0.528 14 V N 0.302 120.311 119.914 0.159 0.000 2.508 14 V HA 0.549 4.669 4.120 -0.000 0.000 0.281 14 V C 1.208 177.384 176.094 0.136 0.000 1.041 14 V CA 1.106 63.512 62.300 0.177 0.000 1.016 14 V CB 1.159 33.157 31.823 0.292 0.000 0.984 14 V HN 0.955 nan 8.190 nan 0.000 0.478 15 A N 4.023 126.893 122.820 0.084 0.000 2.140 15 A HA 0.596 4.916 4.320 -0.000 0.000 0.199 15 A C 0.656 178.290 177.584 0.084 0.000 1.416 15 A CA 0.685 52.766 52.037 0.072 0.000 1.018 15 A CB 0.504 19.524 19.000 0.033 0.000 1.117 15 A HN 1.070 nan 8.150 nan 0.000 0.480 16 S N -1.387 114.318 115.700 0.008 0.000 2.627 16 S HA 0.359 4.829 4.470 -0.000 0.000 0.268 16 S C -0.075 174.235 174.600 -0.483 0.000 1.130 16 S CA -0.014 58.172 58.200 -0.022 0.000 0.819 16 S CB 0.719 63.908 63.200 -0.019 0.000 1.100 16 S HN 0.190 nan 8.310 nan 0.000 0.465 17 K N 0.864 120.915 120.400 -0.582 0.000 2.362 17 K HA 0.115 4.435 4.320 -0.000 0.000 0.202 17 K C 1.361 177.772 176.600 -0.314 0.000 1.045 17 K CA 1.514 57.199 56.287 -1.003 0.000 0.936 17 K CB -0.952 31.323 32.500 -0.375 0.000 0.747 17 K HN 0.587 nan 8.250 nan 0.000 0.467 18 L N 0.229 121.359 121.223 -0.155 0.000 2.416 18 L HA 0.108 4.448 4.340 -0.000 0.000 0.216 18 L C 0.304 177.186 176.870 0.020 0.000 1.098 18 L CA -0.257 54.572 54.840 -0.019 0.000 0.840 18 L CB -0.204 41.838 42.059 -0.027 0.000 0.981 18 L HN 0.002 nan 8.230 nan 0.000 0.462 19 S N 0.352 116.046 115.700 -0.011 0.000 2.554 19 S HA -0.035 4.435 4.470 -0.000 0.000 0.290 19 S C 1.502 176.164 174.600 0.103 0.000 1.309 19 S CA -0.084 58.141 58.200 0.040 0.000 1.047 19 S CB 0.791 64.012 63.200 0.035 0.000 0.828 19 S HN 0.144 nan 8.310 nan 0.000 0.509 20 I N 2.080 122.696 120.570 0.075 0.000 2.286 20 I HA -0.179 3.991 4.170 -0.000 0.000 0.245 20 I C 2.481 178.650 176.117 0.086 0.000 1.104 20 I CA 1.254 62.599 61.300 0.075 0.000 1.397 20 I CB -0.537 37.498 38.000 0.058 0.000 1.072 20 I HN 0.799 nan 8.210 nan 0.000 0.417 21 A N 0.039 122.917 122.820 0.096 0.000 2.024 21 A HA -0.289 4.031 4.320 -0.000 0.000 0.220 21 A C 2.226 179.894 177.584 0.140 0.000 1.164 21 A CA 1.545 53.649 52.037 0.111 0.000 0.643 21 A CB -0.892 18.179 19.000 0.119 0.000 0.806 21 A HN 0.554 nan 8.150 nan 0.000 0.451 22 Y N 0.565 120.857 120.300 -0.013 0.000 2.184 22 Y HA 0.027 4.577 4.550 -0.000 0.000 0.290 22 Y C 2.442 178.312 175.900 -0.050 0.000 1.129 22 Y CA 1.350 59.398 58.100 -0.087 0.000 1.144 22 Y CB -0.884 37.432 38.460 -0.239 0.000 0.995 22 Y HN 0.210 nan 8.280 nan 0.000 0.513 23 G N 0.460 109.209 108.800 -0.086 0.000 2.432 23 G HA2 -0.226 3.734 3.960 -0.000 0.000 0.219 23 G HA3 -0.226 3.734 3.960 -0.000 0.000 0.219 23 G C 1.705 176.547 174.900 -0.096 0.000 1.135 23 G CA 1.273 46.289 45.100 -0.140 0.000 0.767 23 G HN 0.502 nan 8.290 nan 0.000 0.550 24 I N 1.067 121.622 120.570 -0.023 0.000 2.286 24 I HA -0.084 4.086 4.170 -0.000 0.000 0.245 24 I C 3.283 179.405 176.117 0.010 0.000 1.104 24 I CA 0.813 62.124 61.300 0.018 0.000 1.397 24 I CB -0.290 37.744 38.000 0.056 0.000 1.072 24 I HN 0.227 nan 8.210 nan 0.000 0.417 25 A N 0.615 123.441 122.820 0.009 0.000 1.883 25 A HA -0.266 4.054 4.320 -0.000 0.000 0.217 25 A C 2.277 179.882 177.584 0.034 0.000 1.186 25 A CA 1.695 53.770 52.037 0.064 0.000 0.624 25 A CB -0.680 18.461 19.000 0.236 0.000 0.822 25 A HN 0.477 nan 8.150 nan 0.000 0.444 26 Q N -0.677 119.052 119.800 -0.118 0.000 2.020 26 Q HA -0.132 4.208 4.340 -0.000 0.000 0.202 26 Q C 2.500 178.504 176.000 0.007 0.000 0.982 26 Q CA 1.446 57.193 55.803 -0.093 0.000 0.838 26 Q CB -0.450 28.129 28.738 -0.265 0.000 0.899 26 Q HN 0.671 nan 8.270 nan 0.000 0.423 27 A N 1.140 123.944 122.820 -0.026 0.000 1.908 27 A HA -0.217 4.103 4.320 -0.000 0.000 0.218 27 A C 2.115 179.685 177.584 -0.023 0.000 1.181 27 A CA 1.718 53.751 52.037 -0.007 0.000 0.627 27 A CB -0.596 18.418 19.000 0.023 0.000 0.818 27 A HN 0.308 nan 8.150 nan 0.000 0.445 28 M N -2.029 117.578 119.600 0.010 0.000 2.175 28 M HA -0.134 4.346 4.480 -0.000 0.000 0.264 28 M C 2.210 178.505 176.300 -0.008 0.000 1.063 28 M CA 1.932 57.228 55.300 -0.006 0.000 1.119 28 M CB -0.536 32.089 32.600 0.041 0.000 1.377 28 M HN 0.739 nan 8.290 nan 0.000 0.415 29 H N 0.510 119.563 119.070 -0.030 0.000 2.326 29 H HA -0.088 4.468 4.556 -0.000 0.000 0.301 29 H C 2.160 177.460 175.328 -0.047 0.000 1.081 29 H CA 1.952 57.996 56.048 -0.007 0.000 1.334 29 H CB -0.065 29.715 29.762 0.030 0.000 1.385 29 H HN 0.163 nan 8.280 nan 0.000 0.504 30 R N 0.316 120.765 120.500 -0.084 0.000 2.103 30 R HA -0.137 4.203 4.340 -0.000 0.000 0.242 30 R C 1.219 177.380 176.300 -0.231 0.000 1.142 30 R CA 1.797 57.809 56.100 -0.147 0.000 0.960 30 R CB -0.010 30.251 30.300 -0.064 0.000 0.858 30 R HN 0.388 nan 8.270 nan 0.000 0.439 31 E N -0.700 119.327 120.200 -0.287 0.000 2.511 31 E HA 0.025 4.375 4.350 -0.000 0.000 0.196 31 E C 0.693 177.101 176.600 -0.319 0.000 1.066 31 E CA 0.806 56.946 56.400 -0.434 0.000 0.871 31 E CB 0.412 29.600 29.700 -0.854 0.000 0.863 31 E HN 0.641 nan 8.360 nan 0.000 0.520 32 G N 0.723 109.369 108.800 -0.257 0.000 2.142 32 G HA2 -0.225 3.735 3.960 -0.000 0.000 0.225 32 G HA3 -0.225 3.735 3.960 -0.000 0.000 0.225 32 G C 0.328 175.159 174.900 -0.116 0.000 1.015 32 G CA 0.140 45.127 45.100 -0.189 0.000 0.716 32 G HN 0.477 nan 8.290 nan 0.000 0.508 33 A N -0.447 122.322 122.820 -0.085 0.000 2.293 33 A HA 0.765 5.085 4.320 -0.000 0.000 0.302 33 A C 0.264 177.891 177.584 0.072 0.000 1.119 33 A CA -0.277 51.753 52.037 -0.011 0.000 0.823 33 A CB 0.737 19.741 19.000 0.008 0.000 1.097 33 A HN 0.399 nan 8.150 nan 0.000 0.491 34 E N 0.861 121.113 120.200 0.088 0.000 2.146 34 E HA 0.489 4.839 4.350 -0.000 0.000 0.282 34 E C -1.068 175.754 176.600 0.371 0.000 0.989 34 E CA -0.118 56.414 56.400 0.221 0.000 0.799 34 E CB 0.999 30.808 29.700 0.182 0.000 1.088 34 E HN 0.551 nan 8.360 nan 0.000 0.397 35 L N 1.815 123.282 121.223 0.407 0.000 2.334 35 L HA 0.801 5.141 4.340 -0.000 0.000 0.270 35 L C -0.169 176.795 176.870 0.157 0.000 1.018 35 L CA -0.995 54.027 54.840 0.303 0.000 0.811 35 L CB 1.670 43.739 42.059 0.017 0.000 1.271 35 L HN 0.474 nan 8.230 nan 0.000 0.443 36 A N 1.314 124.031 122.820 -0.173 0.000 2.401 36 A HA 0.892 5.212 4.320 -0.000 0.000 0.310 36 A C -1.414 175.904 177.584 -0.443 0.000 1.075 36 A CA -0.334 51.464 52.037 -0.397 0.000 0.746 36 A CB 1.176 19.686 19.000 -0.817 0.000 1.277 36 A HN 0.465 nan 8.150 nan 0.000 0.425 37 F N 0.165 120.056 119.950 -0.097 0.000 2.577 37 F HA 0.698 5.225 4.527 -0.000 0.000 0.318 37 F C 0.820 176.608 175.800 -0.020 0.000 1.065 37 F CA -0.169 57.821 58.000 -0.017 0.000 0.929 37 F CB 2.757 41.779 39.000 0.037 0.000 1.237 37 F HN 0.675 nan 8.300 nan 0.000 0.468 38 T N -0.969 113.692 114.554 0.179 0.000 2.942 38 T HA 0.807 5.157 4.350 -0.000 0.000 0.289 38 T C -1.424 173.404 174.700 0.213 0.000 1.044 38 T CA -0.745 61.401 62.100 0.077 0.000 1.023 38 T CB 2.000 70.801 68.868 -0.112 0.000 1.123 38 T HN 0.578 nan 8.240 nan 0.000 0.512 39 Y N -1.375 118.909 120.300 -0.028 0.000 2.513 39 Y HA 0.548 5.098 4.550 -0.000 0.000 0.340 39 Y C 0.960 176.829 175.900 -0.052 0.000 1.055 39 Y CA -1.344 56.742 58.100 -0.024 0.000 1.020 39 Y CB 1.558 40.003 38.460 -0.024 0.000 1.301 39 Y HN 0.735 nan 8.280 nan 0.000 0.453 40 Q N 2.036 121.817 119.800 -0.031 0.000 2.083 40 Q HA -0.040 4.300 4.340 -0.000 0.000 0.198 40 Q C -0.595 175.336 176.000 -0.115 0.000 0.969 40 Q CA 2.028 57.761 55.803 -0.117 0.000 0.838 40 Q CB 0.208 28.901 28.738 -0.075 0.000 0.900 40 Q HN 0.962 nan 8.270 nan 0.000 0.436 41 N N -1.868 116.851 118.700 0.031 0.000 3.316 41 N HA 0.106 4.846 4.740 -0.000 0.000 0.300 41 N C -0.587 175.028 175.510 0.175 0.000 1.567 41 N CA -0.276 52.804 53.050 0.051 0.000 0.821 41 N CB -0.062 38.422 38.487 -0.005 0.000 1.748 41 N HN -0.246 nan 8.380 nan 0.000 0.603 42 D N -0.381 120.074 120.400 0.092 0.000 2.218 42 D HA -0.139 4.501 4.640 -0.000 0.000 0.204 42 D C 1.200 177.511 176.300 0.018 0.000 0.976 42 D CA 1.118 55.157 54.000 0.065 0.000 0.853 42 D CB 0.066 40.881 40.800 0.024 0.000 0.939 42 D HN 0.615 nan 8.370 nan 0.000 0.481 43 K N 0.190 120.598 120.400 0.013 0.000 2.148 43 K HA -0.109 4.211 4.320 -0.000 0.000 0.204 43 K C 1.489 178.076 176.600 -0.022 0.000 1.050 43 K CA 0.704 56.983 56.287 -0.013 0.000 0.942 43 K CB 0.154 32.645 32.500 -0.015 0.000 0.724 43 K HN 0.000 nan 8.250 nan 0.000 0.446 44 L N 0.826 122.057 121.223 0.014 0.000 2.463 44 L HA 0.126 4.466 4.340 -0.000 0.000 0.219 44 L C 2.023 178.841 176.870 -0.087 0.000 1.088 44 L CA 0.857 55.697 54.840 -0.000 0.000 0.849 44 L CB -0.311 41.788 42.059 0.067 0.000 1.012 44 L HN 0.057 nan 8.230 nan 0.000 0.468 45 K N 0.363 120.662 120.400 -0.167 0.000 2.077 45 K HA -0.245 4.075 4.320 -0.000 0.000 0.213 45 K C 2.023 178.359 176.600 -0.439 0.000 1.051 45 K CA 1.879 57.774 56.287 -0.654 0.000 0.929 45 K CB -0.516 31.539 32.500 -0.741 0.000 0.715 45 K HN 0.375 nan 8.250 nan 0.000 0.451 46 G N 0.890 109.521 108.800 -0.282 0.000 2.514 46 G HA2 -0.334 3.626 3.960 -0.000 0.000 0.217 46 G HA3 -0.334 3.626 3.960 -0.000 0.000 0.217 46 G C 1.566 176.294 174.900 -0.286 0.000 1.198 46 G CA 1.220 46.169 45.100 -0.251 0.000 0.780 46 G HN 0.303 nan 8.290 nan 0.000 0.565 47 R N 0.181 120.519 120.500 -0.271 0.000 2.120 47 R HA 0.009 4.349 4.340 -0.000 0.000 0.234 47 R C 2.553 178.636 176.300 -0.363 0.000 1.123 47 R CA 1.421 57.296 56.100 -0.375 0.000 0.975 47 R CB -0.820 29.330 30.300 -0.250 0.000 0.866 47 R HN 0.267 nan 8.270 nan 0.000 0.446 48 V N 0.690 120.487 119.914 -0.195 0.000 2.453 48 V HA -0.156 3.964 4.120 -0.000 0.000 0.247 48 V C 1.953 177.903 176.094 -0.239 0.000 1.048 48 V CA 2.055 64.289 62.300 -0.110 0.000 1.049 48 V CB -0.434 31.368 31.823 -0.035 0.000 0.672 48 V HN 0.398 nan 8.190 nan 0.000 0.457 49 E N -0.017 120.011 120.200 -0.287 0.000 2.106 49 E HA -0.247 4.103 4.350 -0.000 0.000 0.192 49 E C 2.247 178.691 176.600 -0.260 0.000 0.984 49 E CA 1.240 57.481 56.400 -0.265 0.000 0.806 49 E CB -0.100 29.447 29.700 -0.254 0.000 0.750 49 E HN 0.705 nan 8.360 nan 0.000 0.458 50 E N 0.417 120.427 120.200 -0.316 0.000 2.058 50 E HA -0.208 4.142 4.350 -0.000 0.000 0.194 50 E C 1.767 178.203 176.600 -0.273 0.000 0.997 50 E CA 1.080 57.279 56.400 -0.334 0.000 0.801 50 E CB -0.060 29.351 29.700 -0.482 0.000 0.746 50 E HN 0.137 nan 8.360 nan 0.000 0.450 51 F N 0.954 120.766 119.950 -0.230 0.000 2.134 51 F HA -0.052 4.475 4.527 -0.000 0.000 0.299 51 F C 2.518 178.095 175.800 -0.372 0.000 1.097 51 F CA 1.027 58.892 58.000 -0.225 0.000 1.264 51 F CB -1.140 37.747 39.000 -0.189 0.000 1.001 51 F HN 0.130 nan 8.300 nan 0.000 0.479 52 A N 0.167 122.739 122.820 -0.414 0.000 1.883 52 A HA -0.126 4.194 4.320 -0.000 0.000 0.217 52 A C 2.491 179.954 177.584 -0.203 0.000 1.186 52 A CA 2.107 53.791 52.037 -0.587 0.000 0.624 52 A CB -1.382 17.291 19.000 -0.545 0.000 0.822 52 A HN 0.309 nan 8.150 nan 0.000 0.444 53 A N -0.666 122.063 122.820 -0.151 0.000 1.892 53 A HA -0.282 4.038 4.320 -0.000 0.000 0.218 53 A C 2.113 179.661 177.584 -0.060 0.000 1.188 53 A CA 1.877 53.864 52.037 -0.084 0.000 0.631 53 A CB -0.715 18.230 19.000 -0.091 0.000 0.822 53 A HN 0.680 nan 8.150 nan 0.000 0.447 54 Q N -1.018 118.749 119.800 -0.055 0.000 2.135 54 Q HA -0.082 4.258 4.340 -0.000 0.000 0.204 54 Q C 0.650 176.580 176.000 -0.118 0.000 0.981 54 Q CA 0.791 56.573 55.803 -0.035 0.000 0.856 54 Q CB -0.178 28.585 28.738 0.042 0.000 0.902 54 Q HN 0.444 nan 8.270 nan 0.000 0.425 55 L N -0.207 120.909 121.223 -0.179 0.000 2.737 55 L HA 0.207 4.547 4.340 -0.000 0.000 0.236 55 L C 1.050 177.827 176.870 -0.155 0.000 1.219 55 L CA 0.893 55.469 54.840 -0.439 0.000 1.021 55 L CB -0.701 41.185 42.059 -0.288 0.000 1.291 55 L HN 0.359 nan 8.230 nan 0.000 0.470 56 G N -0.238 108.557 108.800 -0.008 0.000 2.166 56 G HA2 -0.293 3.667 3.960 -0.000 0.000 0.260 56 G HA3 -0.293 3.667 3.960 -0.000 0.000 0.260 56 G C 0.542 175.522 174.900 0.133 0.000 0.986 56 G CA 0.750 45.914 45.100 0.107 0.000 0.683 56 G HN 0.485 nan 8.290 nan 0.000 0.527 57 S N 0.003 115.780 115.700 0.128 0.000 2.578 57 S HA 0.614 5.084 4.470 -0.000 0.000 0.301 57 S C 0.150 174.791 174.600 0.068 0.000 1.091 57 S CA 0.245 58.541 58.200 0.160 0.000 1.032 57 S CB 1.538 64.940 63.200 0.337 0.000 1.064 57 S HN 0.591 nan 8.310 nan 0.000 0.508 58 D N 2.683 123.109 120.400 0.043 0.000 2.692 58 D HA 0.150 4.790 4.640 -0.000 0.000 0.290 58 D C -0.453 175.828 176.300 -0.033 0.000 1.455 58 D CA -0.118 53.877 54.000 -0.007 0.000 0.796 58 D CB -0.512 40.281 40.800 -0.012 0.000 1.131 58 D HN 0.454 nan 8.370 nan 0.000 0.467 59 I N 1.301 121.852 120.570 -0.032 0.000 2.442 59 I HA 0.232 4.402 4.170 -0.000 0.000 0.279 59 I C -0.636 175.469 176.117 -0.020 0.000 1.081 59 I CA -0.791 60.438 61.300 -0.119 0.000 1.197 59 I CB 1.653 39.445 38.000 -0.347 0.000 1.394 59 I HN -0.201 nan 8.210 nan 0.000 0.488 60 V N 7.295 127.214 119.914 0.008 0.000 2.293 60 V HA 0.411 4.531 4.120 -0.000 0.000 0.275 60 V C 0.077 176.276 176.094 0.175 0.000 1.021 60 V CA -0.356 62.001 62.300 0.095 0.000 0.815 60 V CB 1.435 33.249 31.823 -0.014 0.000 1.025 60 V HN 0.463 nan 8.190 nan 0.000 0.448 61 L N 3.668 124.979 121.223 0.147 0.000 2.325 61 L HA 0.590 4.930 4.340 -0.000 0.000 0.278 61 L C 0.168 176.926 176.870 -0.187 0.000 1.023 61 L CA -0.570 54.291 54.840 0.035 0.000 0.811 61 L CB 1.575 43.543 42.059 -0.151 0.000 1.249 61 L HN 0.460 nan 8.230 nan 0.000 0.431 62 Q N 1.881 121.392 119.800 -0.480 0.000 2.299 62 Q HA 0.331 4.671 4.340 -0.000 0.000 0.246 62 Q C -1.272 174.399 176.000 -0.549 0.000 0.935 62 Q CA -0.009 55.162 55.803 -1.052 0.000 0.887 62 Q CB 1.689 29.979 28.738 -0.746 0.000 1.223 62 Q HN 0.766 nan 8.270 nan 0.000 0.439 63 C N 3.867 122.866 119.300 -0.501 0.000 3.094 63 C HA 0.283 4.743 4.460 -0.000 0.000 0.414 63 C C -1.816 173.034 174.990 -0.233 0.000 0.993 63 C CA -0.743 58.087 59.018 -0.312 0.000 1.217 63 C CB 1.424 28.979 27.740 -0.309 0.000 1.603 63 C HN 0.905 nan 8.230 nan 0.000 0.564 64 D N 3.484 123.784 120.400 -0.166 0.000 2.464 64 D HA 0.253 4.893 4.640 -0.000 0.000 0.243 64 D C 1.254 177.515 176.300 -0.065 0.000 1.104 64 D CA -0.164 53.767 54.000 -0.115 0.000 0.883 64 D CB 1.633 42.373 40.800 -0.100 0.000 1.050 64 D HN 0.736 nan 8.370 nan 0.000 0.524 65 V N 2.379 122.266 119.914 -0.046 0.000 3.140 65 V HA -0.112 4.008 4.120 -0.000 0.000 0.269 65 V C 1.744 177.875 176.094 0.062 0.000 1.149 65 V CA 1.736 64.044 62.300 0.014 0.000 1.162 65 V CB -1.067 30.785 31.823 0.048 0.000 0.756 65 V HN 0.462 nan 8.190 nan 0.000 0.523 66 A N -0.396 122.445 122.820 0.035 0.000 2.167 66 A HA 0.115 4.435 4.320 -0.000 0.000 0.214 66 A C 1.030 178.651 177.584 0.061 0.000 1.151 66 A CA 0.632 52.704 52.037 0.059 0.000 0.735 66 A CB -0.158 18.855 19.000 0.021 0.000 0.802 66 A HN 0.657 nan 8.150 nan 0.000 0.467 67 E N -0.005 120.219 120.200 0.040 0.000 2.224 67 E HA 0.228 4.577 4.350 -0.000 0.000 0.265 67 E C -0.818 175.812 176.600 0.050 0.000 0.878 67 E CA -0.558 55.864 56.400 0.038 0.000 0.759 67 E CB 1.449 31.152 29.700 0.006 0.000 1.164 67 E HN 0.101 nan 8.360 nan 0.000 0.414 68 D N 2.078 122.521 120.400 0.073 0.000 2.144 68 D HA -0.126 4.514 4.640 -0.000 0.000 0.199 68 D C 1.645 177.979 176.300 0.057 0.000 0.984 68 D CA 1.524 55.575 54.000 0.085 0.000 0.834 68 D CB 0.117 40.976 40.800 0.098 0.000 0.955 68 D HN 0.554 nan 8.370 nan 0.000 0.465 69 A N 0.334 123.176 122.820 0.036 0.000 1.902 69 A HA -0.177 4.143 4.320 -0.000 0.000 0.217 69 A C 2.305 179.892 177.584 0.004 0.000 1.181 69 A CA 2.038 54.089 52.037 0.022 0.000 0.623 69 A CB -0.773 18.234 19.000 0.012 0.000 0.818 69 A HN 0.229 nan 8.150 nan 0.000 0.443 70 S N -0.534 115.158 115.700 -0.014 0.000 2.382 70 S HA -0.116 4.354 4.470 -0.000 0.000 0.228 70 S C 1.865 176.425 174.600 -0.067 0.000 1.027 70 S CA 1.450 59.617 58.200 -0.055 0.000 0.991 70 S CB -0.528 62.628 63.200 -0.074 0.000 0.823 70 S HN 0.490 nan 8.310 nan 0.000 0.469 71 I N 1.287 121.843 120.570 -0.023 0.000 2.286 71 I HA -0.120 4.050 4.170 -0.000 0.000 0.245 71 I C 2.137 178.310 176.117 0.092 0.000 1.104 71 I CA 1.221 62.521 61.300 -0.000 0.000 1.397 71 I CB -0.360 37.685 38.000 0.075 0.000 1.072 71 I HN 0.248 nan 8.210 nan 0.000 0.417 72 D N 0.443 120.904 120.400 0.103 0.000 2.117 72 D HA -0.141 4.499 4.640 -0.000 0.000 0.197 72 D C 2.202 178.558 176.300 0.093 0.000 0.987 72 D CA 1.601 55.679 54.000 0.130 0.000 0.829 72 D CB -0.343 40.509 40.800 0.085 0.000 0.961 72 D HN 0.266 nan 8.370 nan 0.000 0.460 73 T N 1.538 116.109 114.554 0.028 0.000 2.708 73 T HA -0.151 4.199 4.350 -0.000 0.000 0.266 73 T C 1.845 176.522 174.700 -0.039 0.000 1.037 73 T CA 0.874 62.972 62.100 -0.003 0.000 1.146 73 T CB -0.153 68.697 68.868 -0.029 0.000 0.865 73 T HN 0.090 nan 8.240 nan 0.000 0.435 74 M N 0.465 119.999 119.600 -0.111 0.000 2.080 74 M HA -0.067 4.413 4.480 -0.000 0.000 0.260 74 M C 1.640 177.804 176.300 -0.226 0.000 1.068 74 M CA 1.817 56.979 55.300 -0.231 0.000 1.109 74 M CB -0.847 31.524 32.600 -0.381 0.000 1.342 74 M HN 0.231 nan 8.290 nan 0.000 0.405 75 F N 0.496 120.412 119.950 -0.057 0.000 2.407 75 F HA 0.022 4.549 4.527 -0.000 0.000 0.299 75 F C 2.521 178.321 175.800 -0.001 0.000 1.097 75 F CA 1.039 59.023 58.000 -0.027 0.000 1.422 75 F CB -1.029 37.988 39.000 0.028 0.000 1.067 75 F HN 0.261 nan 8.300 nan 0.000 0.539 76 A N -0.353 122.558 122.820 0.151 0.000 1.897 76 A HA -0.090 4.230 4.320 -0.000 0.000 0.215 76 A C 2.230 179.846 177.584 0.054 0.000 1.181 76 A CA 1.231 53.327 52.037 0.099 0.000 0.620 76 A CB -0.357 18.682 19.000 0.064 0.000 0.821 76 A HN 0.165 nan 8.150 nan 0.000 0.443 77 E N -0.294 119.909 120.200 0.004 0.000 2.072 77 E HA -0.147 4.203 4.350 -0.000 0.000 0.191 77 E C 1.941 178.511 176.600 -0.050 0.000 0.985 77 E CA 0.997 57.379 56.400 -0.030 0.000 0.801 77 E CB -0.556 29.104 29.700 -0.065 0.000 0.750 77 E HN 0.496 nan 8.360 nan 0.000 0.452 78 L N 0.877 122.057 121.223 -0.071 0.000 2.131 78 L HA -0.033 4.307 4.340 -0.000 0.000 0.210 78 L C 2.077 178.959 176.870 0.020 0.000 1.092 78 L CA 2.009 56.776 54.840 -0.121 0.000 0.759 78 L CB -0.770 41.190 42.059 -0.164 0.000 0.903 78 L HN 0.126 nan 8.230 nan 0.000 0.435 79 G N -0.819 108.045 108.800 0.107 0.000 2.432 79 G HA2 -0.261 3.699 3.960 -0.000 0.000 0.219 79 G HA3 -0.261 3.699 3.960 -0.000 0.000 0.219 79 G C 1.652 176.626 174.900 0.124 0.000 1.135 79 G CA 0.775 45.971 45.100 0.160 0.000 0.767 79 G HN 0.434 nan 8.290 nan 0.000 0.550 80 K N -0.407 120.034 120.400 0.069 0.000 2.097 80 K HA 0.014 4.334 4.320 -0.000 0.000 0.206 80 K C 2.307 178.949 176.600 0.070 0.000 1.049 80 K CA 1.196 57.517 56.287 0.056 0.000 0.933 80 K CB -0.140 32.373 32.500 0.023 0.000 0.717 80 K HN 0.256 nan 8.250 nan 0.000 0.442 81 V N -0.914 119.034 119.914 0.057 0.000 3.085 81 V HA 0.051 4.171 4.120 -0.000 0.000 0.245 81 V C -0.678 175.617 176.094 0.336 0.000 1.114 81 V CA 0.219 62.574 62.300 0.092 0.000 1.108 81 V CB 0.300 32.075 31.823 -0.080 0.000 0.798 81 V HN 0.301 nan 8.190 nan 0.000 0.471 82 W N 0.977 122.306 121.300 0.048 0.000 2.317 82 W HA 0.485 5.145 4.660 -0.000 0.000 0.290 82 W C -2.056 174.555 176.519 0.153 0.000 0.937 82 W CA -2.918 54.481 57.345 0.091 0.000 1.790 82 W CB 0.150 29.637 29.460 0.047 0.000 1.847 82 W HN 0.202 nan 8.180 nan 0.000 0.411 83 P HA -0.198 nan 4.420 nan 0.000 0.217 83 P C 0.175 177.639 177.300 0.273 0.000 1.151 83 P CA 2.152 65.391 63.100 0.232 0.000 0.849 83 P CB 0.493 32.283 31.700 0.151 0.000 0.787 84 K N -1.777 118.794 120.400 0.284 0.000 2.512 84 K HA 0.516 4.836 4.320 -0.000 0.000 0.263 84 K C -0.655 176.138 176.600 0.321 0.000 0.966 84 K CA -0.662 55.773 56.287 0.247 0.000 0.851 84 K CB 2.413 34.947 32.500 0.055 0.000 1.395 84 K HN -0.075 nan 8.250 nan 0.000 0.440 85 F N -1.654 118.286 119.950 -0.018 0.000 2.950 85 F HA 0.467 4.994 4.527 -0.000 0.000 0.327 85 F C -0.520 175.221 175.800 -0.098 0.000 1.197 85 F CA -1.094 56.820 58.000 -0.144 0.000 0.954 85 F CB 0.684 39.662 39.000 -0.037 0.000 1.442 85 F HN 0.320 nan 8.300 nan 0.000 0.509 86 D N 0.115 120.490 120.400 -0.042 0.000 2.593 86 D HA 0.468 5.108 4.640 -0.000 0.000 0.241 86 D C 0.442 176.700 176.300 -0.069 0.000 1.257 86 D CA 0.620 54.545 54.000 -0.124 0.000 0.828 86 D CB 0.815 41.559 40.800 -0.094 0.000 1.049 86 D HN 1.090 nan 8.370 nan 0.000 0.490 87 G N 1.442 110.244 108.800 0.003 0.000 2.353 87 G HA2 0.167 4.127 3.960 -0.000 0.000 0.615 87 G HA3 0.167 4.127 3.960 -0.000 0.000 0.615 87 G C -1.309 173.841 174.900 0.417 0.000 1.280 87 G CA -0.903 44.226 45.100 0.048 0.000 1.000 87 G HN 0.160 nan 8.290 nan 0.000 0.516 88 F N -2.346 117.783 119.950 0.298 0.000 2.693 88 F HA 0.779 5.306 4.527 -0.000 0.000 0.309 88 F C -0.757 175.199 175.800 0.259 0.000 1.129 88 F CA -1.630 56.557 58.000 0.312 0.000 0.948 88 F CB 1.263 40.510 39.000 0.412 0.000 1.315 88 F HN 0.599 nan 8.300 nan 0.000 0.447 89 V N 2.561 122.781 119.914 0.510 0.000 2.394 89 V HA 0.247 4.367 4.120 -0.000 0.000 0.282 89 V C -0.500 175.901 176.094 0.511 0.000 1.031 89 V CA -0.416 62.115 62.300 0.386 0.000 0.881 89 V CB 0.937 32.883 31.823 0.205 0.000 0.982 89 V HN 0.930 nan 8.190 nan 0.000 0.451 90 H N 4.259 123.576 119.070 0.411 0.000 2.724 90 H HA 0.329 4.885 4.556 -0.000 0.000 0.278 90 H C -0.226 175.168 175.328 0.109 0.000 1.159 90 H CA -0.034 56.209 56.048 0.325 0.000 1.254 90 H CB 1.314 31.362 29.762 0.477 0.000 1.412 90 H HN 0.587 nan 8.280 nan 0.000 0.488 91 S N 7.130 122.776 115.700 -0.090 0.000 2.312 91 S HA 0.359 4.829 4.470 -0.000 0.000 0.211 91 S C -0.296 174.206 174.600 -0.162 0.000 1.315 91 S CA -0.598 57.561 58.200 -0.069 0.000 1.267 91 S CB -0.743 62.468 63.200 0.019 0.000 1.072 91 S HN 0.577 nan 8.310 nan 0.000 0.490 92 I N 1.654 121.994 120.570 -0.384 0.000 2.465 92 I HA 0.656 4.826 4.170 -0.000 0.000 0.291 92 I C 0.314 176.391 176.117 -0.068 0.000 1.014 92 I CA -0.824 60.324 61.300 -0.255 0.000 1.093 92 I CB 2.142 39.923 38.000 -0.366 0.000 1.267 92 I HN 0.447 nan 8.210 nan 0.000 0.431 93 G N 5.745 114.565 108.800 0.033 0.000 2.734 93 G HA2 0.651 4.611 3.960 -0.000 0.000 0.293 93 G HA3 0.651 4.611 3.960 -0.000 0.000 0.293 93 G C -1.974 173.032 174.900 0.177 0.000 1.422 93 G CA -0.330 44.827 45.100 0.094 0.000 1.177 93 G HN 0.374 nan 8.290 nan 0.000 0.565 94 F N 1.778 121.714 119.950 -0.022 0.000 2.650 94 F HA 0.784 5.311 4.527 -0.000 0.000 0.310 94 F C -0.955 174.823 175.800 -0.037 0.000 1.112 94 F CA -0.568 57.416 58.000 -0.027 0.000 0.986 94 F CB 2.107 41.099 39.000 -0.013 0.000 1.285 94 F HN 0.934 nan 8.300 nan 0.000 0.440 95 A N 5.264 127.411 122.820 -1.121 0.000 2.455 95 A HA 0.801 5.121 4.320 -0.000 0.000 0.300 95 A C -3.106 173.773 177.584 -1.174 0.000 1.040 95 A CA -1.899 49.615 52.037 -0.873 0.000 0.697 95 A CB 1.552 20.284 19.000 -0.446 0.000 1.265 95 A HN 0.436 nan 8.150 nan 0.000 0.407 96 P HA 0.127 nan 4.420 nan 0.000 0.262 96 P C 1.414 178.575 177.300 -0.232 0.000 1.199 96 P CA 0.999 63.893 63.100 -0.344 0.000 0.763 96 P CB 0.843 32.494 31.700 -0.081 0.000 0.790 97 G N 4.595 113.309 108.800 -0.143 0.000 2.740 97 G HA2 -0.370 3.590 3.960 -0.000 0.000 0.224 97 G HA3 -0.370 3.590 3.960 -0.000 0.000 0.224 97 G C 1.148 176.016 174.900 -0.053 0.000 1.156 97 G CA 1.309 46.364 45.100 -0.075 0.000 0.766 97 G HN 0.620 nan 8.290 nan 0.000 0.623 98 D N -0.065 120.317 120.400 -0.031 0.000 2.389 98 D HA -0.107 4.533 4.640 -0.000 0.000 0.221 98 D C 1.954 178.244 176.300 -0.018 0.000 0.974 98 D CA 0.963 54.954 54.000 -0.015 0.000 0.923 98 D CB -0.288 40.510 40.800 -0.004 0.000 0.892 98 D HN 0.358 nan 8.370 nan 0.000 0.518 99 Q N -0.258 119.517 119.800 -0.042 0.000 2.212 99 Q HA 0.050 4.390 4.340 -0.000 0.000 0.199 99 Q C 1.013 177.007 176.000 -0.009 0.000 0.950 99 Q CA 0.327 56.115 55.803 -0.026 0.000 0.863 99 Q CB 0.242 28.945 28.738 -0.059 0.000 0.944 99 Q HN 0.339 nan 8.270 nan 0.000 0.465 100 L N 1.904 123.105 121.223 -0.036 0.000 2.934 100 L HA 0.313 4.653 4.340 -0.000 0.000 0.233 100 L C -0.633 176.258 176.870 0.034 0.000 1.358 100 L CA 0.126 54.961 54.840 -0.009 0.000 1.233 100 L CB -1.231 40.802 42.059 -0.044 0.000 1.594 100 L HN -0.005 nan 8.230 nan 0.000 0.439 101 D N -0.398 120.029 120.400 0.045 0.000 2.937 101 D HA 0.553 5.193 4.640 -0.000 0.000 0.215 101 D C 0.254 176.586 176.300 0.053 0.000 1.274 101 D CA 0.637 54.666 54.000 0.050 0.000 0.869 101 D CB 1.957 42.777 40.800 0.033 0.000 1.675 101 D HN 0.370 nan 8.370 nan 0.000 0.538 102 G N 2.816 111.652 108.800 0.060 0.000 2.750 102 G HA2 -0.132 3.828 3.960 -0.000 0.000 0.228 102 G HA3 -0.132 3.828 3.960 -0.000 0.000 0.228 102 G C -0.262 174.683 174.900 0.074 0.000 1.367 102 G CA -0.282 44.851 45.100 0.055 0.000 0.871 102 G HN 0.776 nan 8.290 nan 0.000 0.560 103 D N -0.219 120.217 120.400 0.061 0.000 2.586 103 D HA -0.026 4.614 4.640 -0.000 0.000 0.234 103 D C 1.374 177.725 176.300 0.085 0.000 1.132 103 D CA 0.672 54.716 54.000 0.074 0.000 0.860 103 D CB 0.296 41.119 40.800 0.039 0.000 1.159 103 D HN 0.586 nan 8.370 nan 0.000 0.490 104 Y N 4.743 125.069 120.300 0.044 0.000 2.097 104 Y HA -0.262 4.288 4.550 -0.000 0.000 0.282 104 Y C 1.913 177.841 175.900 0.046 0.000 1.152 104 Y CA 1.702 59.832 58.100 0.050 0.000 1.136 104 Y CB -0.596 37.903 38.460 0.065 0.000 0.975 104 Y HN 0.324 nan 8.280 nan 0.000 0.498 105 V N 1.470 121.139 119.914 -0.408 0.000 2.469 105 V HA -0.336 3.784 4.120 -0.000 0.000 0.251 105 V C 1.980 177.898 176.094 -0.293 0.000 1.064 105 V CA 2.216 64.241 62.300 -0.458 0.000 1.066 105 V CB -0.747 30.982 31.823 -0.156 0.000 0.667 105 V HN 0.495 nan 8.190 nan 0.000 0.461 106 N N 0.053 118.654 118.700 -0.166 0.000 2.333 106 N HA 0.057 4.797 4.740 -0.000 0.000 0.178 106 N C 1.840 177.294 175.510 -0.095 0.000 1.018 106 N CA 1.328 54.317 53.050 -0.102 0.000 0.882 106 N CB -0.174 38.283 38.487 -0.049 0.000 0.984 106 N HN 0.483 nan 8.380 nan 0.000 0.434 107 A N 0.997 123.761 122.820 -0.094 0.000 1.874 107 A HA 0.030 4.350 4.320 -0.000 0.000 0.214 107 A C 1.237 178.784 177.584 -0.062 0.000 1.189 107 A CA 0.256 52.264 52.037 -0.049 0.000 0.615 107 A CB -0.663 18.340 19.000 0.005 0.000 0.830 107 A HN 0.093 nan 8.150 nan 0.000 0.443 108 V N 1.537 121.367 119.914 -0.140 0.000 2.901 108 V HA 0.392 4.512 4.120 -0.000 0.000 0.307 108 V C 0.456 176.520 176.094 -0.050 0.000 1.084 108 V CA 1.148 63.405 62.300 -0.072 0.000 1.184 108 V CB 0.850 32.569 31.823 -0.172 0.000 0.941 108 V HN 0.840 nan 8.190 nan 0.000 0.493 109 T N 3.091 117.661 114.554 0.027 0.000 2.843 109 T HA 0.397 4.747 4.350 -0.000 0.000 0.302 109 T C 0.667 175.401 174.700 0.058 0.000 1.232 109 T CA -0.378 61.729 62.100 0.013 0.000 1.009 109 T CB 1.438 70.314 68.868 0.014 0.000 1.254 109 T HN 0.633 nan 8.240 nan 0.000 0.504 110 R N 0.059 120.563 120.500 0.008 0.000 2.105 110 R HA -0.112 4.228 4.340 -0.000 0.000 0.239 110 R C 1.916 178.282 176.300 0.111 0.000 1.135 110 R CA 1.528 57.630 56.100 0.004 0.000 0.967 110 R CB -0.136 30.137 30.300 -0.046 0.000 0.861 110 R HN 0.696 nan 8.270 nan 0.000 0.442 111 E N -0.564 119.691 120.200 0.091 0.000 2.028 111 E HA -0.083 4.267 4.350 -0.000 0.000 0.190 111 E C 1.875 178.559 176.600 0.139 0.000 0.984 111 E CA 1.374 57.838 56.400 0.106 0.000 0.800 111 E CB -0.452 29.290 29.700 0.071 0.000 0.758 111 E HN 0.533 nan 8.360 nan 0.000 0.448 112 G N 0.540 109.413 108.800 0.121 0.000 2.440 112 G HA2 -0.290 3.670 3.960 -0.000 0.000 0.218 112 G HA3 -0.290 3.670 3.960 -0.000 0.000 0.218 112 G C 1.556 176.554 174.900 0.164 0.000 1.154 112 G CA 0.804 45.963 45.100 0.099 0.000 0.767 112 G HN 0.304 nan 8.290 nan 0.000 0.552 113 F N 1.513 121.510 119.950 0.078 0.000 2.102 113 F HA 0.015 4.542 4.527 -0.000 0.000 0.298 113 F C 2.549 178.458 175.800 0.182 0.000 1.105 113 F CA 1.988 60.079 58.000 0.152 0.000 1.239 113 F CB -0.080 38.973 39.000 0.088 0.000 0.991 113 F HN -0.013 nan 8.300 nan 0.000 0.474 114 K N 1.265 121.910 120.400 0.408 0.000 1.991 114 K HA -0.201 4.118 4.320 -0.000 0.000 0.212 114 K C 2.193 178.892 176.600 0.165 0.000 1.049 114 K CA 2.354 58.799 56.287 0.264 0.000 0.932 114 K CB -0.917 31.703 32.500 0.200 0.000 0.717 114 K HN 0.450 nan 8.250 nan 0.000 0.441 115 I N 0.905 121.566 120.570 0.153 0.000 2.163 115 I HA -0.294 3.876 4.170 -0.000 0.000 0.243 115 I C 2.547 178.743 176.117 0.133 0.000 1.085 115 I CA 1.267 62.663 61.300 0.159 0.000 1.347 115 I CB -0.488 37.624 38.000 0.186 0.000 1.044 115 I HN 0.166 nan 8.210 nan 0.000 0.408 116 A N 0.566 123.412 122.820 0.043 0.000 1.873 116 A HA -0.297 4.023 4.320 -0.000 0.000 0.218 116 A C 2.105 179.641 177.584 -0.079 0.000 1.193 116 A CA 2.241 54.239 52.037 -0.066 0.000 0.629 116 A CB -1.160 17.745 19.000 -0.158 0.000 0.826 116 A HN 0.442 nan 8.150 nan 0.000 0.447 117 H N -1.010 117.959 119.070 -0.168 0.000 2.353 117 H HA -0.074 4.482 4.556 -0.000 0.000 0.300 117 H C 1.978 177.330 175.328 0.040 0.000 1.090 117 H CA 1.692 57.665 56.048 -0.126 0.000 1.327 117 H CB -0.312 29.293 29.762 -0.261 0.000 1.383 117 H HN 0.664 nan 8.280 nan 0.000 0.508 118 D N -0.006 120.513 120.400 0.199 0.000 2.104 118 D HA -0.137 4.503 4.640 -0.000 0.000 0.194 118 D C 1.853 178.298 176.300 0.243 0.000 0.994 118 D CA 1.268 55.405 54.000 0.227 0.000 0.830 118 D CB -0.028 40.877 40.800 0.176 0.000 0.959 118 D HN 0.181 nan 8.370 nan 0.000 0.452 119 I N 0.020 120.712 120.570 0.204 0.000 2.406 119 I HA -0.070 4.100 4.170 -0.000 0.000 0.249 119 I C 2.162 178.405 176.117 0.208 0.000 1.122 119 I CA 0.787 62.211 61.300 0.206 0.000 1.431 119 I CB -0.935 37.210 38.000 0.241 0.000 1.087 119 I HN 0.014 nan 8.210 nan 0.000 0.424 120 S N -0.280 115.513 115.700 0.156 0.000 2.478 120 S HA -0.020 4.450 4.470 -0.000 0.000 0.222 120 S C 2.019 176.708 174.600 0.149 0.000 1.008 120 S CA 1.060 59.344 58.200 0.139 0.000 0.928 120 S CB 0.326 63.538 63.200 0.018 0.000 0.781 120 S HN 0.440 nan 8.310 nan 0.000 0.518 121 S N -0.649 115.133 115.700 0.138 0.000 3.039 121 S HA 0.162 4.632 4.470 -0.000 0.000 0.251 121 S C 1.461 176.173 174.600 0.186 0.000 1.064 121 S CA -0.324 57.956 58.200 0.134 0.000 0.822 121 S CB -0.577 62.686 63.200 0.105 0.000 0.802 121 S HN 0.437 nan 8.310 nan 0.000 0.519 122 Y N 3.357 123.738 120.300 0.134 0.000 2.293 122 Y HA -0.037 4.513 4.550 -0.000 0.000 0.291 122 Y C 2.516 178.507 175.900 0.152 0.000 1.137 122 Y CA 1.954 60.130 58.100 0.127 0.000 1.202 122 Y CB -0.608 37.915 38.460 0.105 0.000 0.990 122 Y HN 0.479 nan 8.280 nan 0.000 0.537 123 S N -0.366 115.382 115.700 0.080 0.000 2.400 123 S HA -0.273 4.197 4.470 -0.000 0.000 0.232 123 S C 1.974 176.628 174.600 0.090 0.000 1.025 123 S CA 1.269 59.524 58.200 0.092 0.000 0.993 123 S CB -1.408 61.960 63.200 0.281 0.000 0.808 123 S HN 0.485 nan 8.310 nan 0.000 0.478 124 F N 2.123 121.955 119.950 -0.196 0.000 2.102 124 F HA 0.045 4.572 4.527 -0.000 0.000 0.298 124 F C 2.444 178.178 175.800 -0.110 0.000 1.105 124 F CA 1.218 59.009 58.000 -0.349 0.000 1.239 124 F CB -0.842 37.786 39.000 -0.619 0.000 0.991 124 F HN 0.180 nan 8.300 nan 0.000 0.474 125 V N 0.286 120.044 119.914 -0.260 0.000 2.719 125 V HA 0.001 4.121 4.120 -0.000 0.000 0.252 125 V C 2.372 178.269 176.094 -0.328 0.000 1.065 125 V CA 1.467 63.568 62.300 -0.332 0.000 1.086 125 V CB -0.715 30.979 31.823 -0.214 0.000 0.700 125 V HN 0.401 nan 8.190 nan 0.000 0.467 126 A N -0.325 122.170 122.820 -0.542 0.000 1.940 126 A HA -0.223 4.096 4.320 -0.000 0.000 0.219 126 A C 2.209 179.730 177.584 -0.105 0.000 1.176 126 A CA 2.366 54.174 52.037 -0.382 0.000 0.631 126 A CB -0.490 18.251 19.000 -0.432 0.000 0.814 126 A HN 0.558 nan 8.150 nan 0.000 0.446 127 M N -0.914 118.650 119.600 -0.061 0.000 2.175 127 M HA -0.101 4.379 4.480 -0.000 0.000 0.264 127 M C 2.529 178.851 176.300 0.037 0.000 1.063 127 M CA 1.259 56.584 55.300 0.042 0.000 1.119 127 M CB -0.310 32.216 32.600 -0.124 0.000 1.377 127 M HN 0.499 nan 8.290 nan 0.000 0.415 128 A N 0.345 123.197 122.820 0.052 0.000 1.898 128 A HA -0.172 4.148 4.320 -0.000 0.000 0.216 128 A C 2.074 179.613 177.584 -0.074 0.000 1.181 128 A CA 1.598 53.659 52.037 0.039 0.000 0.620 128 A CB -0.501 18.421 19.000 -0.131 0.000 0.819 128 A HN 0.372 nan 8.150 nan 0.000 0.442 129 K N -0.448 119.904 120.400 -0.080 0.000 1.987 129 K HA -0.194 4.126 4.320 -0.000 0.000 0.216 129 K C 2.299 178.850 176.600 -0.081 0.000 1.051 129 K CA 1.469 57.720 56.287 -0.060 0.000 0.942 129 K CB -0.427 32.061 32.500 -0.021 0.000 0.722 129 K HN 0.427 nan 8.250 nan 0.000 0.444 130 A N 0.794 123.570 122.820 -0.073 0.000 1.986 130 A HA -0.216 4.104 4.320 -0.000 0.000 0.220 130 A C 2.266 179.649 177.584 -0.335 0.000 1.171 130 A CA 1.959 53.941 52.037 -0.093 0.000 0.640 130 A CB -0.821 18.250 19.000 0.118 0.000 0.811 130 A HN 0.701 nan 8.150 nan 0.000 0.451 131 C N -3.228 115.732 119.300 -0.567 0.000 3.243 131 C HA 0.551 5.011 4.460 -0.000 0.000 0.286 131 C C 1.995 176.816 174.990 -0.282 0.000 1.373 131 C CA -0.079 58.581 59.018 -0.596 0.000 1.749 131 C CB -1.120 25.968 27.740 -1.088 0.000 2.313 131 C HN 0.607 nan 8.230 nan 0.000 0.644 132 R N 2.867 123.246 120.500 -0.201 0.000 2.134 132 R HA -0.204 4.136 4.340 -0.000 0.000 0.248 132 R C 2.329 178.544 176.300 -0.142 0.000 1.143 132 R CA 2.678 58.686 56.100 -0.153 0.000 0.957 132 R CB -0.211 30.024 30.300 -0.107 0.000 0.867 132 R HN 0.769 nan 8.270 nan 0.000 0.441 133 S N -0.503 115.133 115.700 -0.106 0.000 2.453 133 S HA -0.097 4.373 4.470 -0.000 0.000 0.231 133 S C 1.868 176.419 174.600 -0.082 0.000 1.005 133 S CA 1.065 59.219 58.200 -0.077 0.000 0.949 133 S CB -0.094 63.082 63.200 -0.040 0.000 0.774 133 S HN 0.347 nan 8.310 nan 0.000 0.510 134 M N 0.945 120.487 119.600 -0.097 0.000 2.562 134 M HA 0.266 4.746 4.480 -0.000 0.000 0.257 134 M C -0.125 175.998 176.300 -0.294 0.000 1.099 134 M CA 0.408 55.669 55.300 -0.065 0.000 1.099 134 M CB -0.369 32.335 32.600 0.173 0.000 1.427 134 M HN 0.233 nan 8.290 nan 0.000 0.489 135 L N 1.714 122.710 121.223 -0.378 0.000 2.319 135 L HA 0.165 4.505 4.340 -0.000 0.000 0.280 135 L C 0.186 176.895 176.870 -0.270 0.000 1.099 135 L CA -0.497 54.069 54.840 -0.456 0.000 0.828 135 L CB 0.052 41.873 42.059 -0.396 0.000 1.150 135 L HN 0.134 nan 8.230 nan 0.000 0.442 136 N N 4.468 123.016 118.700 -0.253 0.000 2.503 136 N HA 0.235 4.975 4.740 -0.000 0.000 0.267 136 N C -2.303 173.122 175.510 -0.142 0.000 1.214 136 N CA -1.247 51.707 53.050 -0.159 0.000 0.959 136 N CB 0.651 39.057 38.487 -0.135 0.000 1.142 136 N HN 0.343 nan 8.380 nan 0.000 0.455 137 P HA 0.073 nan 4.420 nan 0.000 0.268 137 P C 0.512 177.755 177.300 -0.094 0.000 1.204 137 P CA 0.292 63.336 63.100 -0.094 0.000 0.768 137 P CB 0.576 32.233 31.700 -0.072 0.000 0.842 138 G N 1.429 110.171 108.800 -0.096 0.000 2.176 138 G HA2 -0.196 3.764 3.960 -0.000 0.000 0.232 138 G HA3 -0.196 3.764 3.960 -0.000 0.000 0.232 138 G C 0.316 175.152 174.900 -0.107 0.000 0.986 138 G CA -0.109 44.936 45.100 -0.091 0.000 0.643 138 G HN 0.597 nan 8.290 nan 0.000 0.522 139 S N 0.110 115.730 115.700 -0.132 0.000 2.593 139 S HA 0.724 5.194 4.470 -0.000 0.000 0.269 139 S C 0.492 175.003 174.600 -0.149 0.000 1.334 139 S CA 0.513 58.620 58.200 -0.154 0.000 1.015 139 S CB 1.585 64.655 63.200 -0.216 0.000 0.912 139 S HN 1.708 nan 8.310 nan 0.000 0.541 140 A N 1.905 124.636 122.820 -0.149 0.000 2.449 140 A HA 0.745 5.065 4.320 -0.000 0.000 0.302 140 A C -1.237 176.231 177.584 -0.192 0.000 1.048 140 A CA -0.704 51.244 52.037 -0.149 0.000 0.708 140 A CB 0.848 19.776 19.000 -0.121 0.000 1.274 140 A HN 0.708 nan 8.150 nan 0.000 0.410 141 L N 1.996 123.093 121.223 -0.210 0.000 2.346 141 L HA 0.745 5.085 4.340 -0.000 0.000 0.276 141 L C -0.954 175.900 176.870 -0.027 0.000 1.006 141 L CA -0.858 53.806 54.840 -0.294 0.000 0.817 141 L CB 1.756 43.544 42.059 -0.451 0.000 1.272 141 L HN 0.695 nan 8.230 nan 0.000 0.421 142 L N 1.944 123.198 121.223 0.052 0.000 2.422 142 L HA 0.773 5.113 4.340 -0.000 0.000 0.264 142 L C -0.531 176.389 176.870 0.082 0.000 0.984 142 L CA 0.244 55.137 54.840 0.088 0.000 0.819 142 L CB 2.441 44.531 42.059 0.051 0.000 1.330 142 L HN 0.611 nan 8.230 nan 0.000 0.410 143 T N 3.215 117.698 114.554 -0.118 0.000 2.887 143 T HA 0.758 5.108 4.350 -0.000 0.000 0.292 143 T C -1.618 173.024 174.700 -0.095 0.000 1.087 143 T CA -0.440 61.516 62.100 -0.240 0.000 1.009 143 T CB 1.102 69.383 68.868 -0.977 0.000 1.203 143 T HN 0.482 nan 8.240 nan 0.000 0.518 144 L N 2.313 123.522 121.223 -0.024 0.000 2.341 144 L HA 0.735 5.075 4.340 -0.000 0.000 0.278 144 L C 0.116 177.000 176.870 0.022 0.000 1.005 144 L CA -0.130 54.716 54.840 0.010 0.000 0.818 144 L CB 1.892 43.977 42.059 0.043 0.000 1.259 144 L HN 0.626 nan 8.230 nan 0.000 0.418 145 S N 1.700 117.416 115.700 0.026 0.000 2.810 145 S HA 0.778 5.248 4.470 -0.000 0.000 0.315 145 S C -1.736 172.948 174.600 0.139 0.000 1.138 145 S CA -0.330 57.908 58.200 0.064 0.000 0.889 145 S CB 1.252 64.453 63.200 0.001 0.000 1.236 145 S HN 0.422 nan 8.310 nan 0.000 0.548 146 Y N 0.536 120.823 120.300 -0.023 0.000 2.615 146 Y HA 0.474 5.024 4.550 -0.000 0.000 0.341 146 Y C 0.231 176.074 175.900 -0.095 0.000 1.089 146 Y CA -0.958 57.092 58.100 -0.084 0.000 1.049 146 Y CB 1.041 39.403 38.460 -0.163 0.000 1.296 146 Y HN 0.537 nan 8.280 nan 0.000 0.470 147 L N 2.982 123.556 121.223 -1.082 0.000 2.261 147 L HA 0.071 4.411 4.340 -0.000 0.000 0.216 147 L C 1.874 178.393 176.870 -0.586 0.000 1.114 147 L CA 2.530 56.934 54.840 -0.727 0.000 0.777 147 L CB -0.913 40.763 42.059 -0.639 0.000 0.910 147 L HN 0.992 nan 8.230 nan 0.000 0.440 148 G N -1.416 106.916 108.800 -0.780 0.000 2.586 148 G HA2 -0.141 3.819 3.960 -0.000 0.000 0.215 148 G HA3 -0.141 3.819 3.960 -0.000 0.000 0.215 148 G C 1.478 176.388 174.900 0.017 0.000 1.128 148 G CA 0.628 45.581 45.100 -0.245 0.000 0.774 148 G HN 0.606 nan 8.290 nan 0.000 0.543 149 A N 0.532 123.339 122.820 -0.022 0.000 1.975 149 A HA 0.184 4.504 4.320 -0.000 0.000 0.215 149 A C 2.077 179.666 177.584 0.009 0.000 1.170 149 A CA 1.333 53.389 52.037 0.032 0.000 0.656 149 A CB 0.005 19.023 19.000 0.031 0.000 0.821 149 A HN 0.420 nan 8.150 nan 0.000 0.449 150 E N -0.923 119.264 120.200 -0.022 0.000 2.307 150 E HA 0.106 4.456 4.350 -0.000 0.000 0.195 150 E C 0.205 176.798 176.600 -0.013 0.000 0.975 150 E CA 0.173 56.572 56.400 -0.003 0.000 0.878 150 E CB 0.319 30.028 29.700 0.016 0.000 0.845 150 E HN 0.347 nan 8.360 nan 0.000 0.488 151 R N 0.174 120.654 120.500 -0.034 0.000 2.771 151 R HA 0.557 4.897 4.340 -0.000 0.000 0.274 151 R C -1.162 175.130 176.300 -0.013 0.000 0.987 151 R CA -0.794 55.292 56.100 -0.023 0.000 0.908 151 R CB 1.836 32.119 30.300 -0.029 0.000 1.213 151 R HN -0.058 nan 8.270 nan 0.000 0.468 152 A N 3.395 126.217 122.820 0.003 0.000 2.395 152 A HA 0.347 4.667 4.320 -0.000 0.000 0.286 152 A C 0.087 177.695 177.584 0.040 0.000 1.193 152 A CA -0.039 52.007 52.037 0.015 0.000 0.852 152 A CB -0.300 18.707 19.000 0.012 0.000 1.118 152 A HN 0.549 nan 8.150 nan 0.000 0.524 153 I N 4.490 125.104 120.570 0.073 0.000 2.378 153 I HA 0.265 4.435 4.170 -0.000 0.000 0.291 153 I C -2.169 174.036 176.117 0.147 0.000 0.992 153 I CA -2.256 59.105 61.300 0.101 0.000 1.154 153 I CB 1.949 40.007 38.000 0.095 0.000 1.315 153 I HN 0.425 nan 8.210 nan 0.000 0.448 154 P HA -0.008 nan 4.420 nan 0.000 0.263 154 P C 0.157 177.550 177.300 0.154 0.000 1.175 154 P CA 0.504 63.674 63.100 0.118 0.000 0.761 154 P CB 0.245 31.993 31.700 0.079 0.000 0.794 155 N N 0.096 118.887 118.700 0.152 0.000 2.927 155 N HA -0.308 4.432 4.740 -0.000 0.000 0.220 155 N C 0.931 176.550 175.510 0.181 0.000 0.845 155 N CA 1.544 54.685 53.050 0.151 0.000 1.089 155 N CB -1.744 36.820 38.487 0.129 0.000 0.994 155 N HN 0.502 nan 8.380 nan 0.000 0.616 156 Y N 2.701 123.052 120.300 0.086 0.000 2.421 156 Y HA -0.137 4.412 4.550 -0.000 0.000 0.292 156 Y C 1.493 177.429 175.900 0.060 0.000 1.136 156 Y CA 1.718 59.868 58.100 0.083 0.000 1.255 156 Y CB -0.015 38.525 38.460 0.133 0.000 0.991 156 Y HN 0.123 nan 8.280 nan 0.000 0.552 157 N N -0.382 118.379 118.700 0.101 0.000 1.061 157 N HA -0.390 4.350 4.740 -0.000 0.000 0.140 157 N C 1.529 176.991 175.510 -0.079 0.000 0.477 157 N CA 2.035 55.129 53.050 0.074 0.000 0.925 157 N CB -1.486 37.191 38.487 0.317 0.000 1.473 157 N HN 0.297 nan 8.380 nan 0.000 0.510 158 V N 1.214 121.185 119.914 0.095 0.000 2.568 158 V HA -0.187 3.933 4.120 -0.000 0.000 0.253 158 V C 2.408 178.390 176.094 -0.187 0.000 1.072 158 V CA 1.782 64.120 62.300 0.064 0.000 1.084 158 V CB -0.369 31.561 31.823 0.180 0.000 0.676 158 V HN 0.333 nan 8.190 nan 0.000 0.469 159 M N 0.065 119.439 119.600 -0.377 0.000 2.202 159 M HA -0.089 4.391 4.480 -0.000 0.000 0.262 159 M C 2.221 178.332 176.300 -0.314 0.000 1.063 159 M CA 1.775 56.747 55.300 -0.547 0.000 1.097 159 M CB -1.890 30.042 32.600 -1.113 0.000 1.382 159 M HN 0.481 nan 8.290 nan 0.000 0.413 160 G N -0.235 108.479 108.800 -0.144 0.000 2.422 160 G HA2 -0.152 3.808 3.960 -0.000 0.000 0.218 160 G HA3 -0.152 3.808 3.960 -0.000 0.000 0.218 160 G C 1.497 176.408 174.900 0.017 0.000 1.146 160 G CA 0.522 45.730 45.100 0.179 0.000 0.769 160 G HN 0.355 nan 8.290 nan 0.000 0.547 161 L N 1.057 122.234 121.223 -0.077 0.000 2.072 161 L HA 0.182 4.522 4.340 -0.000 0.000 0.205 161 L C 3.224 179.962 176.870 -0.221 0.000 1.079 161 L CA 1.598 56.419 54.840 -0.031 0.000 0.752 161 L CB -0.598 41.545 42.059 0.141 0.000 0.906 161 L HN 0.250 nan 8.230 nan 0.000 0.436 162 A N -0.944 121.541 122.820 -0.558 0.000 1.930 162 A HA -0.150 4.170 4.320 -0.000 0.000 0.217 162 A C 2.277 179.718 177.584 -0.240 0.000 1.175 162 A CA 1.271 52.869 52.037 -0.731 0.000 0.627 162 A CB -0.300 18.299 19.000 -0.669 0.000 0.815 162 A HN 0.184 nan 8.150 nan 0.000 0.443 163 K N 0.021 120.368 120.400 -0.088 0.000 2.148 163 K HA 0.015 4.335 4.320 -0.000 0.000 0.204 163 K C 2.183 178.797 176.600 0.023 0.000 1.050 163 K CA 1.239 57.541 56.287 0.026 0.000 0.942 163 K CB -0.716 31.877 32.500 0.156 0.000 0.724 163 K HN 0.455 nan 8.250 nan 0.000 0.446 164 A N 0.794 123.628 122.820 0.022 0.000 1.898 164 A HA -0.140 4.180 4.320 -0.000 0.000 0.216 164 A C 2.400 180.022 177.584 0.064 0.000 1.181 164 A CA 2.085 54.150 52.037 0.047 0.000 0.620 164 A CB -0.626 18.409 19.000 0.059 0.000 0.819 164 A HN 0.319 nan 8.150 nan 0.000 0.442 165 S N -0.712 115.022 115.700 0.057 0.000 2.382 165 S HA -0.144 4.326 4.470 -0.000 0.000 0.228 165 S C 1.929 176.584 174.600 0.091 0.000 1.027 165 S CA 1.529 59.788 58.200 0.098 0.000 0.991 165 S CB -0.450 62.841 63.200 0.151 0.000 0.823 165 S HN 0.507 nan 8.310 nan 0.000 0.469 166 L N 1.724 122.978 121.223 0.051 0.000 2.056 166 L HA 0.089 4.429 4.340 -0.000 0.000 0.207 166 L C 2.190 179.095 176.870 0.059 0.000 1.078 166 L CA 2.004 56.873 54.840 0.047 0.000 0.749 166 L CB -0.774 41.279 42.059 -0.011 0.000 0.901 166 L HN 0.312 nan 8.230 nan 0.000 0.433 167 E N -0.433 119.796 120.200 0.048 0.000 2.204 167 E HA -0.145 4.205 4.350 -0.000 0.000 0.194 167 E C 2.075 178.739 176.600 0.106 0.000 0.989 167 E CA 0.850 57.283 56.400 0.054 0.000 0.824 167 E CB -0.183 29.537 29.700 0.034 0.000 0.756 167 E HN 0.673 nan 8.360 nan 0.000 0.477 168 A N 1.277 124.179 122.820 0.137 0.000 1.930 168 A HA -0.151 4.169 4.320 -0.000 0.000 0.215 168 A C 1.861 179.620 177.584 0.292 0.000 1.176 168 A CA 1.080 53.245 52.037 0.213 0.000 0.632 168 A CB -0.544 18.576 19.000 0.200 0.000 0.819 168 A HN 0.212 nan 8.150 nan 0.000 0.445 169 N N -0.028 118.805 118.700 0.221 0.000 2.069 169 N HA -0.160 4.580 4.740 -0.000 0.000 0.191 169 N C 1.628 177.301 175.510 0.271 0.000 1.031 169 N CA 1.491 54.686 53.050 0.242 0.000 0.852 169 N CB -0.129 38.503 38.487 0.241 0.000 1.018 169 N HN 0.194 nan 8.380 nan 0.000 0.423 170 V N 1.353 121.424 119.914 0.262 0.000 2.324 170 V HA -0.277 3.843 4.120 -0.000 0.000 0.250 170 V C 2.338 178.520 176.094 0.146 0.000 1.060 170 V CA 1.744 64.189 62.300 0.242 0.000 1.042 170 V CB -0.520 31.394 31.823 0.153 0.000 0.650 170 V HN 0.365 nan 8.190 nan 0.000 0.450 171 R N -1.670 118.909 120.500 0.132 0.000 2.066 171 R HA -0.120 4.220 4.340 -0.000 0.000 0.232 171 R C 2.335 178.619 176.300 -0.028 0.000 1.131 171 R CA 1.772 57.891 56.100 0.032 0.000 0.955 171 R CB -0.438 29.859 30.300 -0.004 0.000 0.851 171 R HN 0.504 nan 8.270 nan 0.000 0.432 172 Y N 0.647 120.968 120.300 0.035 0.000 2.200 172 Y HA -0.141 4.409 4.550 -0.000 0.000 0.290 172 Y C 2.450 178.349 175.900 -0.001 0.000 1.137 172 Y CA 1.443 59.556 58.100 0.022 0.000 1.163 172 Y CB -0.221 38.260 38.460 0.035 0.000 0.988 172 Y HN -0.026 nan 8.280 nan 0.000 0.518 173 M N -0.838 118.845 119.600 0.139 0.000 2.117 173 M HA -0.229 4.251 4.480 -0.000 0.000 0.262 173 M C 2.487 178.775 176.300 -0.020 0.000 1.065 173 M CA 1.721 57.032 55.300 0.018 0.000 1.114 173 M CB -0.482 32.078 32.600 -0.067 0.000 1.361 173 M HN 0.311 nan 8.290 nan 0.000 0.408 174 A N 0.268 123.083 122.820 -0.008 0.000 1.902 174 A HA -0.201 4.119 4.320 -0.000 0.000 0.217 174 A C 1.921 179.476 177.584 -0.049 0.000 1.181 174 A CA 2.022 54.038 52.037 -0.034 0.000 0.623 174 A CB -1.106 17.881 19.000 -0.022 0.000 0.818 174 A HN 0.634 nan 8.150 nan 0.000 0.443 175 N N -0.338 118.327 118.700 -0.057 0.000 2.216 175 N HA -0.061 4.679 4.740 -0.000 0.000 0.183 175 N C 1.883 177.366 175.510 -0.045 0.000 1.017 175 N CA 0.953 53.961 53.050 -0.071 0.000 0.861 175 N CB -0.114 38.295 38.487 -0.129 0.000 0.986 175 N HN 0.417 nan 8.380 nan 0.000 0.428 176 A N 0.879 123.685 122.820 -0.022 0.000 1.898 176 A HA -0.003 4.317 4.320 -0.000 0.000 0.214 176 A C 1.992 179.556 177.584 -0.033 0.000 1.183 176 A CA 0.861 52.891 52.037 -0.012 0.000 0.622 176 A CB -0.203 18.805 19.000 0.015 0.000 0.824 176 A HN 0.295 nan 8.150 nan 0.000 0.444 177 M N -0.591 118.979 119.600 -0.050 0.000 2.509 177 M HA 0.113 4.593 4.480 -0.000 0.000 0.250 177 M C 2.094 178.352 176.300 -0.070 0.000 1.132 177 M CA 0.604 55.862 55.300 -0.069 0.000 1.080 177 M CB -0.145 32.397 32.600 -0.096 0.000 1.408 177 M HN 0.427 nan 8.290 nan 0.000 0.484 178 G N 2.455 111.218 108.800 -0.062 0.000 2.513 178 G HA2 -0.200 3.760 3.960 -0.000 0.000 0.219 178 G HA3 -0.200 3.760 3.960 -0.000 0.000 0.219 178 G C -0.920 173.947 174.900 -0.056 0.000 1.160 178 G CA 0.873 45.937 45.100 -0.061 0.000 0.767 178 G HN 0.338 nan 8.290 nan 0.000 0.571 179 P HA -0.076 nan 4.420 nan 0.000 0.218 179 P C 1.485 178.756 177.300 -0.048 0.000 1.146 179 P CA 1.444 64.518 63.100 -0.043 0.000 0.813 179 P CB 0.003 31.681 31.700 -0.036 0.000 0.778 180 E N -1.224 118.941 120.200 -0.057 0.000 2.444 180 E HA 0.177 4.527 4.350 -0.000 0.000 0.191 180 E C 0.754 177.310 176.600 -0.074 0.000 1.041 180 E CA 0.450 56.812 56.400 -0.063 0.000 0.883 180 E CB -0.679 28.980 29.700 -0.068 0.000 1.024 180 E HN 0.138 nan 8.360 nan 0.000 0.470 181 G N 0.621 109.377 108.800 -0.073 0.000 2.142 181 G HA2 -0.227 3.733 3.960 -0.000 0.000 0.225 181 G HA3 -0.227 3.733 3.960 -0.000 0.000 0.225 181 G C -0.087 174.754 174.900 -0.098 0.000 1.015 181 G CA 0.158 45.211 45.100 -0.080 0.000 0.716 181 G HN 0.211 nan 8.290 nan 0.000 0.508 182 V N 0.428 120.280 119.914 -0.103 0.000 2.495 182 V HA 0.641 4.761 4.120 -0.000 0.000 0.298 182 V C 0.650 176.676 176.094 -0.112 0.000 1.031 182 V CA -0.932 61.293 62.300 -0.125 0.000 0.871 182 V CB 1.657 33.393 31.823 -0.146 0.000 0.988 182 V HN 0.391 nan 8.190 nan 0.000 0.432 183 R N 2.577 123.007 120.500 -0.117 0.000 2.598 183 R HA 0.849 5.189 4.340 -0.000 0.000 0.279 183 R C -1.451 174.790 176.300 -0.099 0.000 0.984 183 R CA -0.686 55.354 56.100 -0.099 0.000 0.999 183 R CB 2.185 32.424 30.300 -0.102 0.000 1.114 183 R HN 0.514 nan 8.270 nan 0.000 0.493 184 V N 3.093 122.971 119.914 -0.060 0.000 2.567 184 V HA 0.373 4.493 4.120 -0.000 0.000 0.298 184 V C -0.715 175.398 176.094 0.032 0.000 1.047 184 V CA -0.904 61.389 62.300 -0.011 0.000 0.880 184 V CB 1.660 33.479 31.823 -0.008 0.000 1.009 184 V HN 0.813 nan 8.190 nan 0.000 0.429 185 N N 2.094 120.822 118.700 0.047 0.000 2.697 185 N HA 0.899 5.639 4.740 -0.000 0.000 0.272 185 N C -0.771 174.753 175.510 0.024 0.000 1.381 185 N CA -0.472 52.594 53.050 0.028 0.000 0.797 185 N CB 2.789 41.271 38.487 -0.008 0.000 1.523 185 N HN 0.774 nan 8.380 nan 0.000 0.518 186 A N 0.279 123.094 122.820 -0.008 0.000 2.515 186 A HA 0.750 5.070 4.320 -0.000 0.000 0.296 186 A C -1.184 176.378 177.584 -0.037 0.000 1.094 186 A CA -0.554 51.455 52.037 -0.046 0.000 0.718 186 A CB 1.208 20.163 19.000 -0.075 0.000 1.307 186 A HN 0.550 nan 8.150 nan 0.000 0.408 187 I N 1.373 121.925 120.570 -0.031 0.000 2.389 187 I HA 0.295 4.465 4.170 -0.000 0.000 0.288 187 I C 0.319 176.411 176.117 -0.042 0.000 0.999 187 I CA -0.333 60.954 61.300 -0.021 0.000 1.129 187 I CB 2.038 40.052 38.000 0.023 0.000 1.288 187 I HN 0.555 nan 8.210 nan 0.000 0.444 188 S N 6.205 121.838 115.700 -0.113 0.000 2.642 188 S HA 0.555 5.025 4.470 -0.000 0.000 0.309 188 S C 0.111 174.707 174.600 -0.007 0.000 1.125 188 S CA -0.594 57.537 58.200 -0.114 0.000 1.055 188 S CB 0.016 63.001 63.200 -0.359 0.000 1.157 188 S HN 0.638 nan 8.310 nan 0.000 0.513 189 A N 4.059 126.924 122.820 0.075 0.000 2.340 189 A HA 0.692 5.012 4.320 -0.000 0.000 0.268 189 A C 0.937 178.629 177.584 0.179 0.000 1.100 189 A CA -0.183 51.918 52.037 0.107 0.000 0.803 189 A CB 0.142 19.194 19.000 0.087 0.000 1.043 189 A HN 0.887 nan 8.150 nan 0.000 0.488 190 G N 1.047 109.926 108.800 0.132 0.000 2.651 190 G HA2 0.502 4.462 3.960 -0.000 0.000 0.260 190 G HA3 0.502 4.462 3.960 -0.000 0.000 0.260 190 G C -2.318 172.628 174.900 0.078 0.000 1.216 190 G CA -1.117 44.057 45.100 0.123 0.000 0.913 190 G HN 0.640 nan 8.290 nan 0.000 0.535 191 P HA 0.244 nan 4.420 nan 0.000 0.268 191 P C -0.673 176.643 177.300 0.025 0.000 1.205 191 P CA 0.393 63.450 63.100 -0.072 0.000 0.771 191 P CB 0.987 32.529 31.700 -0.262 0.000 0.858 192 I N 2.147 122.809 120.570 0.154 0.000 2.644 192 I HA 0.282 4.452 4.170 -0.000 0.000 0.291 192 I C 0.546 176.820 176.117 0.262 0.000 1.180 192 I CA -1.257 60.142 61.300 0.165 0.000 1.040 192 I CB 2.507 40.559 38.000 0.088 0.000 1.255 192 I HN 0.279 nan 8.210 nan 0.000 0.422 193 R N 3.494 124.148 120.500 0.256 0.000 2.345 193 R HA 0.466 4.806 4.340 -0.000 0.000 0.331 193 R C -0.237 176.032 176.300 -0.051 0.000 1.067 193 R CA -0.112 56.041 56.100 0.089 0.000 0.962 193 R CB 0.129 30.511 30.300 0.136 0.000 0.987 193 R HN 0.750 nan 8.270 nan 0.000 0.451 194 T N 0.300 114.756 114.554 -0.164 0.000 2.618 194 T HA 0.382 4.732 4.350 -0.000 0.000 0.286 194 T C -0.334 174.274 174.700 -0.152 0.000 1.027 194 T CA -1.079 60.955 62.100 -0.110 0.000 1.063 194 T CB 0.684 69.519 68.868 -0.055 0.000 1.440 194 T HN 0.355 nan 8.240 nan 0.000 0.505 204 R N 1.331 121.922 120.500 0.152 0.000 2.066 204 R HA 0.059 4.399 4.340 -0.000 0.000 0.232 204 R C 2.007 178.315 176.300 0.013 0.000 1.131 204 R CA 2.366 58.516 56.100 0.082 0.000 0.955 204 R CB -1.857 28.493 30.300 0.082 0.000 0.851 204 R HN 0.373 nan 8.270 nan 0.000 0.432 205 K N 0.663 121.068 120.400 0.009 0.000 2.209 205 K HA 0.119 4.439 4.320 -0.000 0.000 0.204 205 K C 2.155 178.738 176.600 -0.027 0.000 1.048 205 K CA 1.795 58.080 56.287 -0.002 0.000 0.940 205 K CB -0.619 31.881 32.500 -0.001 0.000 0.729 205 K HN 0.689 nan 8.250 nan 0.000 0.451 206 M N -0.132 119.409 119.600 -0.099 0.000 2.123 206 M HA 0.017 4.497 4.480 -0.000 0.000 0.263 206 M C 2.216 178.429 176.300 -0.145 0.000 1.069 206 M CA 1.339 56.549 55.300 -0.151 0.000 1.133 206 M CB -0.134 32.272 32.600 -0.324 0.000 1.356 206 M HN 0.325 nan 8.290 nan 0.000 0.415 207 L N 0.528 121.629 121.223 -0.203 0.000 2.012 207 L HA -0.183 4.157 4.340 -0.000 0.000 0.210 207 L C 2.855 179.689 176.870 -0.060 0.000 1.073 207 L CA 1.380 56.130 54.840 -0.150 0.000 0.748 207 L CB -1.196 40.806 42.059 -0.095 0.000 0.891 207 L HN 0.439 nan 8.230 nan 0.000 0.431 208 A N -0.528 122.282 122.820 -0.016 0.000 1.917 208 A HA -0.330 3.990 4.320 -0.000 0.000 0.219 208 A C 2.098 179.705 177.584 0.037 0.000 1.182 208 A CA 2.287 54.333 52.037 0.015 0.000 0.633 208 A CB -0.876 18.142 19.000 0.030 0.000 0.819 208 A HN 0.559 nan 8.150 nan 0.000 0.448 209 H N -0.804 118.241 119.070 -0.042 0.000 2.299 209 H HA -0.132 4.424 4.556 -0.000 0.000 0.302 209 H C 2.118 177.444 175.328 -0.002 0.000 1.078 209 H CA 2.117 58.157 56.048 -0.015 0.000 1.323 209 H CB -0.740 29.012 29.762 -0.017 0.000 1.381 209 H HN 0.420 nan 8.280 nan 0.000 0.498 210 C N 1.027 120.264 119.300 -0.105 0.000 2.401 210 C HA -0.137 4.323 4.460 -0.000 0.000 0.276 210 C C 2.548 177.478 174.990 -0.100 0.000 1.233 210 C CA 1.413 60.312 59.018 -0.198 0.000 1.753 210 C CB -0.772 26.767 27.740 -0.335 0.000 2.029 210 C HN 0.700 nan 8.230 nan 0.000 0.478 211 E N 0.830 120.985 120.200 -0.075 0.000 2.153 211 E HA -0.164 4.186 4.350 -0.000 0.000 0.194 211 E C 2.292 178.873 176.600 -0.032 0.000 0.988 211 E CA 1.332 57.709 56.400 -0.037 0.000 0.811 211 E CB -0.226 29.460 29.700 -0.024 0.000 0.746 211 E HN 0.730 nan 8.360 nan 0.000 0.466 212 A N 1.085 123.870 122.820 -0.059 0.000 1.930 212 A HA -0.079 4.241 4.320 -0.000 0.000 0.215 212 A C 2.380 179.924 177.584 -0.066 0.000 1.176 212 A CA 1.231 53.234 52.037 -0.057 0.000 0.632 212 A CB -0.246 18.718 19.000 -0.059 0.000 0.819 212 A HN 0.223 nan 8.150 nan 0.000 0.445 213 V N -3.467 116.387 119.914 -0.100 0.000 3.650 213 V HA 0.172 4.292 4.120 -0.000 0.000 0.271 213 V C 0.669 176.787 176.094 0.040 0.000 1.281 213 V CA 0.513 62.778 62.300 -0.058 0.000 1.120 213 V CB -0.881 30.868 31.823 -0.123 0.000 0.856 213 V HN 0.200 nan 8.190 nan 0.000 0.443 214 T N 3.341 117.951 114.554 0.093 0.000 2.851 214 T HA 0.278 4.628 4.350 -0.000 0.000 0.298 214 T C -1.445 173.283 174.700 0.047 0.000 0.977 214 T CA -0.267 61.912 62.100 0.131 0.000 1.126 214 T CB 1.488 70.429 68.868 0.123 0.000 0.916 214 T HN 0.243 nan 8.240 nan 0.000 0.529 215 P HA -0.159 nan 4.420 nan 0.000 0.216 215 P C 1.540 178.845 177.300 0.009 0.000 1.167 215 P CA 1.182 64.285 63.100 0.005 0.000 0.914 215 P CB -0.156 31.543 31.700 -0.002 0.000 0.793 216 I N -5.183 115.398 120.570 0.018 0.000 3.241 216 I HA 0.050 4.220 4.170 -0.000 0.000 0.280 216 I C 0.023 176.147 176.117 0.012 0.000 1.320 216 I CA 0.524 61.832 61.300 0.014 0.000 1.413 216 I CB -0.543 37.467 38.000 0.018 0.000 1.060 216 I HN -0.131 nan 8.210 nan 0.000 0.500 217 R N 1.917 122.425 120.500 0.014 0.000 3.531 217 R HA -0.170 4.170 4.340 -0.000 0.000 0.280 217 R C -0.390 175.914 176.300 0.006 0.000 1.130 217 R CA 1.217 57.321 56.100 0.007 0.000 0.757 217 R CB -2.095 28.206 30.300 0.002 0.000 1.218 217 R HN 0.917 nan 8.270 nan 0.000 0.454 218 R N -3.041 117.465 120.500 0.010 0.000 2.728 218 R HA 0.376 4.716 4.340 -0.000 0.000 0.274 218 R C -0.706 175.598 176.300 0.006 0.000 1.032 218 R CA -0.478 55.626 56.100 0.006 0.000 0.866 218 R CB 0.661 30.967 30.300 0.010 0.000 1.263 218 R HN 0.006 nan 8.270 nan 0.000 0.475 219 T N -0.794 113.759 114.554 -0.002 0.000 2.899 219 T HA 0.473 4.823 4.350 -0.000 0.000 0.284 219 T C 0.920 175.629 174.700 0.015 0.000 1.004 219 T CA -0.397 61.699 62.100 -0.007 0.000 1.043 219 T CB 1.314 70.169 68.868 -0.021 0.000 1.013 219 T HN 0.738 nan 8.240 nan 0.000 0.518 220 V N 0.294 120.222 119.914 0.023 0.000 3.051 220 V HA 0.657 4.777 4.120 -0.000 0.000 0.306 220 V C 0.488 176.604 176.094 0.038 0.000 1.083 220 V CA -0.504 61.817 62.300 0.035 0.000 1.104 220 V CB 0.317 32.168 31.823 0.046 0.000 1.027 220 V HN 1.265 nan 8.190 nan 0.000 0.483 221 T N 0.679 115.256 114.554 0.039 0.000 2.950 221 T HA 0.561 4.911 4.350 -0.000 0.000 0.288 221 T C 1.068 175.794 174.700 0.044 0.000 1.035 221 T CA -0.147 61.978 62.100 0.041 0.000 1.028 221 T CB 1.474 70.364 68.868 0.037 0.000 1.109 221 T HN 1.063 nan 8.240 nan 0.000 0.514 222 I N -1.860 118.738 120.570 0.047 0.000 2.916 222 I HA 0.032 4.202 4.170 -0.000 0.000 0.267 222 I C 1.656 177.792 176.117 0.032 0.000 1.263 222 I CA 0.984 62.312 61.300 0.046 0.000 1.471 222 I CB -0.553 37.482 38.000 0.059 0.000 1.089 222 I HN 0.491 nan 8.210 nan 0.000 0.468 223 E N 1.798 122.015 120.200 0.029 0.000 2.051 223 E HA -0.133 4.217 4.350 -0.000 0.000 0.189 223 E C 1.796 178.418 176.600 0.038 0.000 0.979 223 E CA 1.244 57.658 56.400 0.023 0.000 0.803 223 E CB -0.138 29.575 29.700 0.022 0.000 0.761 223 E HN 0.475 nan 8.360 nan 0.000 0.451 224 D N 0.031 120.455 120.400 0.040 0.000 2.092 224 D HA -0.145 4.494 4.640 -0.000 0.000 0.193 224 D C 2.028 178.362 176.300 0.056 0.000 0.994 224 D CA 1.198 55.224 54.000 0.044 0.000 0.828 224 D CB -0.355 40.469 40.800 0.041 0.000 0.963 224 D HN 0.025 nan 8.370 nan 0.000 0.450 225 V N 1.204 121.152 119.914 0.057 0.000 2.343 225 V HA -0.173 3.947 4.120 -0.000 0.000 0.247 225 V C 2.573 178.711 176.094 0.073 0.000 1.051 225 V CA 2.011 64.350 62.300 0.065 0.000 1.036 225 V CB -1.059 30.801 31.823 0.060 0.000 0.654 225 V HN 0.242 nan 8.190 nan 0.000 0.451 226 G N 0.308 109.144 108.800 0.060 0.000 2.446 226 G HA2 -0.282 3.677 3.960 -0.000 0.000 0.217 226 G HA3 -0.282 3.677 3.960 -0.000 0.000 0.217 226 G C 1.445 176.403 174.900 0.097 0.000 1.168 226 G CA 0.979 46.115 45.100 0.060 0.000 0.771 226 G HN 0.515 nan 8.290 nan 0.000 0.551 227 N N 0.802 119.563 118.700 0.102 0.000 2.166 227 N HA -0.071 4.669 4.740 -0.000 0.000 0.186 227 N C 2.478 178.108 175.510 0.200 0.000 1.019 227 N CA 1.257 54.400 53.050 0.155 0.000 0.856 227 N CB -0.327 38.230 38.487 0.116 0.000 0.993 227 N HN 0.208 nan 8.380 nan 0.000 0.426 228 S N 0.607 116.399 115.700 0.154 0.000 2.423 228 S HA 0.031 4.501 4.470 -0.000 0.000 0.231 228 S C 2.013 176.751 174.600 0.229 0.000 1.014 228 S CA 0.834 59.149 58.200 0.193 0.000 0.965 228 S CB -0.042 63.238 63.200 0.133 0.000 0.785 228 S HN 0.474 nan 8.310 nan 0.000 0.495 229 A N 1.698 124.619 122.820 0.169 0.000 1.872 229 A HA 0.250 4.570 4.320 -0.000 0.000 0.214 229 A C 2.372 180.053 177.584 0.161 0.000 1.187 229 A CA 1.421 53.540 52.037 0.135 0.000 0.614 229 A CB -1.157 17.905 19.000 0.104 0.000 0.826 229 A HN 0.482 nan 8.150 nan 0.000 0.442 230 A N -0.729 122.222 122.820 0.218 0.000 1.892 230 A HA -0.125 4.195 4.320 -0.000 0.000 0.218 230 A C 2.066 179.910 177.584 0.433 0.000 1.188 230 A CA 1.873 54.090 52.037 0.300 0.000 0.631 230 A CB -0.836 18.360 19.000 0.327 0.000 0.822 230 A HN 0.782 nan 8.150 nan 0.000 0.447 231 F N 0.667 120.759 119.950 0.236 0.000 2.069 231 F HA -0.135 4.392 4.527 -0.000 0.000 0.298 231 F C 1.831 177.638 175.800 0.012 0.000 1.113 231 F CA 1.794 59.799 58.000 0.008 0.000 1.214 231 F CB -0.522 38.421 39.000 -0.094 0.000 0.978 231 F HN 0.127 nan 8.300 nan 0.000 0.474 232 L N -0.640 120.452 121.223 -0.219 0.000 2.353 232 L HA -0.252 4.088 4.340 -0.000 0.000 0.220 232 L C 1.915 178.649 176.870 -0.228 0.000 1.133 232 L CA 0.736 55.377 54.840 -0.333 0.000 0.798 232 L CB -0.784 41.228 42.059 -0.079 0.000 0.922 232 L HN 0.324 nan 8.230 nan 0.000 0.445 233 C N -1.202 118.037 119.300 -0.102 0.000 2.906 233 C HA 0.144 4.604 4.460 -0.000 0.000 0.274 233 C C 1.635 176.604 174.990 -0.035 0.000 1.257 233 C CA -0.415 58.571 59.018 -0.053 0.000 1.695 233 C CB -0.737 27.013 27.740 0.017 0.000 1.958 233 C HN 0.515 nan 8.230 nan 0.000 0.619 234 S N 0.232 115.906 115.700 -0.042 0.000 2.713 234 S HA 0.320 4.790 4.470 -0.000 0.000 0.283 234 S C 0.244 174.790 174.600 -0.090 0.000 1.161 234 S CA -0.266 57.955 58.200 0.034 0.000 0.999 234 S CB 0.795 64.152 63.200 0.262 0.000 1.039 234 S HN 0.257 nan 8.310 nan 0.000 0.548 235 D N 0.452 120.832 120.400 -0.033 0.000 2.378 235 D HA 0.045 4.684 4.640 -0.000 0.000 0.227 235 D C 1.551 177.803 176.300 -0.081 0.000 1.012 235 D CA 0.425 54.388 54.000 -0.062 0.000 0.905 235 D CB -0.315 40.470 40.800 -0.025 0.000 0.895 235 D HN 0.457 nan 8.370 nan 0.000 0.532 236 L N 0.658 121.823 121.223 -0.098 0.000 2.201 236 L HA -0.101 4.239 4.340 -0.000 0.000 0.212 236 L C 1.946 178.761 176.870 -0.091 0.000 1.105 236 L CA 0.961 55.780 54.840 -0.035 0.000 0.775 236 L CB -0.264 41.821 42.059 0.042 0.000 0.913 236 L HN 0.003 nan 8.230 nan 0.000 0.440 237 S N -0.864 114.550 115.700 -0.476 0.000 2.614 237 S HA 0.265 4.735 4.470 -0.000 0.000 0.230 237 S C 1.776 176.224 174.600 -0.253 0.000 0.952 237 S CA 0.149 58.004 58.200 -0.575 0.000 0.949 237 S CB 0.358 62.867 63.200 -1.150 0.000 0.786 237 S HN 0.236 nan 8.310 nan 0.000 0.478 238 A N 1.676 124.402 122.820 -0.158 0.000 2.093 238 A HA 0.065 4.384 4.320 -0.000 0.000 0.222 238 A C 1.982 179.521 177.584 -0.075 0.000 1.162 238 A CA 1.464 53.439 52.037 -0.103 0.000 0.655 238 A CB -1.147 17.812 19.000 -0.069 0.000 0.805 238 A HN 0.724 nan 8.150 nan 0.000 0.461 239 G N -1.213 107.554 108.800 -0.055 0.000 3.371 239 G HA2 0.449 4.409 3.960 -0.000 0.000 0.248 239 G HA3 0.449 4.409 3.960 -0.000 0.000 0.248 239 G C 0.150 175.034 174.900 -0.027 0.000 1.161 239 G CA -0.176 44.906 45.100 -0.030 0.000 0.796 239 G HN 0.392 nan 8.290 nan 0.000 0.539 240 I N 0.511 121.049 120.570 -0.052 0.000 2.418 240 I HA 0.519 4.689 4.170 -0.000 0.000 0.287 240 I C -0.726 175.357 176.117 -0.055 0.000 1.008 240 I CA -0.596 60.680 61.300 -0.040 0.000 1.104 240 I CB 2.291 40.270 38.000 -0.034 0.000 1.264 240 I HN -0.046 nan 8.210 nan 0.000 0.438 241 S N 3.238 118.917 115.700 -0.036 0.000 2.535 241 S HA 0.619 5.089 4.470 -0.000 0.000 0.272 241 S C 0.265 174.852 174.600 -0.021 0.000 1.149 241 S CA 0.264 58.442 58.200 -0.037 0.000 0.888 241 S CB 1.682 64.853 63.200 -0.048 0.000 1.110 241 S HN 1.137 nan 8.310 nan 0.000 0.463 242 G N 2.241 111.035 108.800 -0.010 0.000 2.179 242 G HA2 -0.216 3.744 3.960 -0.000 0.000 0.257 242 G HA3 -0.216 3.744 3.960 -0.000 0.000 0.257 242 G C -0.206 174.700 174.900 0.011 0.000 1.010 242 G CA 0.926 46.028 45.100 0.003 0.000 0.736 242 G HN 0.792 nan 8.290 nan 0.000 0.513 243 E N -0.734 119.473 120.200 0.012 0.000 2.222 243 E HA 0.648 4.998 4.350 -0.000 0.000 0.272 243 E C -0.123 176.486 176.600 0.015 0.000 0.982 243 E CA -0.726 55.686 56.400 0.020 0.000 0.842 243 E CB 1.739 31.454 29.700 0.025 0.000 1.144 243 E HN 0.286 nan 8.360 nan 0.000 0.397 244 V N 4.532 124.454 119.914 0.013 0.000 2.266 244 V HA 0.235 4.355 4.120 -0.000 0.000 0.271 244 V C -0.670 175.386 176.094 -0.063 0.000 1.032 244 V CA -0.840 61.431 62.300 -0.048 0.000 0.806 244 V CB 1.176 32.951 31.823 -0.080 0.000 1.052 244 V HN 0.538 nan 8.190 nan 0.000 0.449 245 V N 4.672 124.569 119.914 -0.029 0.000 2.470 245 V HA 0.194 4.314 4.120 -0.000 0.000 0.276 245 V C 0.220 176.291 176.094 -0.038 0.000 1.040 245 V CA -0.444 61.878 62.300 0.037 0.000 1.008 245 V CB 0.202 32.073 31.823 0.080 0.000 0.990 245 V HN 0.804 nan 8.190 nan 0.000 0.477 246 H N 3.162 122.253 119.070 0.035 0.000 2.800 246 H HA 0.368 4.924 4.556 -0.000 0.000 0.291 246 H C -0.040 175.315 175.328 0.045 0.000 1.076 246 H CA -0.258 55.812 56.048 0.037 0.000 1.452 246 H CB 0.923 30.700 29.762 0.026 0.000 1.461 246 H HN 0.379 nan 8.280 nan 0.000 0.488 247 V N 4.477 124.459 119.914 0.113 0.000 2.271 247 V HA 0.102 4.222 4.120 -0.000 0.000 0.259 247 V C -0.098 176.057 176.094 0.101 0.000 1.030 247 V CA -0.395 61.962 62.300 0.095 0.000 0.957 247 V CB 0.154 32.021 31.823 0.073 0.000 1.186 247 V HN 0.912 nan 8.190 nan 0.000 0.471 248 D N 1.054 121.530 120.400 0.126 0.000 2.692 248 D HA 0.180 4.820 4.640 -0.000 0.000 0.290 248 D C 1.190 177.568 176.300 0.129 0.000 1.455 248 D CA 0.234 54.311 54.000 0.129 0.000 0.796 248 D CB 0.578 41.487 40.800 0.181 0.000 1.131 248 D HN 0.512 nan 8.370 nan 0.000 0.467 249 G N 0.367 109.224 108.800 0.094 0.000 2.187 249 G HA2 -0.127 3.833 3.960 -0.000 0.000 0.261 249 G HA3 -0.127 3.833 3.960 -0.000 0.000 0.261 249 G C 1.244 176.192 174.900 0.080 0.000 1.000 249 G CA 0.684 45.830 45.100 0.076 0.000 0.718 249 G HN 1.494 nan 8.290 nan 0.000 0.519 250 G N -1.606 107.247 108.800 0.087 0.000 2.143 250 G HA2 -0.202 3.758 3.960 -0.000 0.000 0.249 250 G HA3 -0.202 3.758 3.960 -0.000 0.000 0.249 250 G C 0.990 175.914 174.900 0.040 0.000 0.981 250 G CA 1.081 46.206 45.100 0.041 0.000 0.665 250 G HN 1.612 nan 8.290 nan 0.000 0.528 251 F N 2.803 122.741 119.950 -0.020 0.000 2.065 251 F HA -0.174 4.353 4.527 -0.000 0.000 0.298 251 F C 2.686 178.460 175.800 -0.044 0.000 1.112 251 F CA 2.963 60.944 58.000 -0.031 0.000 1.212 251 F CB -0.517 38.473 39.000 -0.016 0.000 0.975 251 F HN 0.532 nan 8.300 nan 0.000 0.476 252 S N 0.615 116.253 115.700 -0.103 0.000 2.447 252 S HA -0.167 4.303 4.470 -0.000 0.000 0.233 252 S C 1.614 176.057 174.600 -0.261 0.000 1.006 252 S CA 1.067 59.137 58.200 -0.218 0.000 0.957 252 S CB -1.338 61.842 63.200 -0.032 0.000 0.773 252 S HN 0.526 nan 8.310 nan 0.000 0.507 253 I N -0.221 120.218 120.570 -0.218 0.000 3.812 253 I HA 0.604 4.774 4.170 -0.000 0.000 0.320 253 I C 0.596 176.605 176.117 -0.180 0.000 1.276 253 I CA -0.993 60.195 61.300 -0.187 0.000 1.164 253 I CB -0.628 37.282 38.000 -0.149 0.000 1.009 253 I HN 0.338 nan 8.210 nan 0.000 0.431 254 A N 0.925 123.597 122.820 -0.246 0.000 2.322 254 A HA 0.982 5.302 4.320 -0.000 0.000 0.327 254 A C -0.443 176.991 177.584 -0.250 0.000 1.134 254 A CA -0.126 51.780 52.037 -0.219 0.000 0.831 254 A CB 1.182 20.055 19.000 -0.213 0.000 1.288 254 A HN 0.591 nan 8.150 nan 0.000 0.472 255 A N -0.056 122.660 122.820 -0.174 0.000 2.566 255 A HA 0.634 4.954 4.320 -0.000 0.000 0.297 255 A C -0.090 177.440 177.584 -0.089 0.000 1.059 255 A CA -0.027 51.924 52.037 -0.143 0.000 0.691 255 A CB 0.334 19.267 19.000 -0.112 0.000 1.282 255 A HN 1.716 nan 8.150 nan 0.000 0.401 256 M N 1.011 120.574 119.600 -0.061 0.000 2.576 256 M HA -0.224 4.256 4.480 -0.000 0.000 0.200 256 M C 0.689 176.974 176.300 -0.025 0.000 0.487 256 M CA 0.976 56.261 55.300 -0.025 0.000 0.553 256 M CB -1.609 30.977 32.600 -0.023 0.000 2.042 256 M HN 0.921 nan 8.290 nan 0.000 0.758 257 N N 0.453 119.129 118.700 -0.041 0.000 2.331 257 N HA -0.141 4.599 4.740 -0.000 0.000 0.180 257 N C 1.604 177.105 175.510 -0.014 0.000 1.019 257 N CA 1.100 54.126 53.050 -0.040 0.000 0.881 257 N CB 0.143 38.589 38.487 -0.068 0.000 0.972 257 N HN 0.586 nan 8.380 nan 0.000 0.435 258 E N 1.085 121.297 120.200 0.019 0.000 2.058 258 E HA -0.172 4.178 4.350 -0.000 0.000 0.194 258 E C 0.880 177.503 176.600 0.039 0.000 0.997 258 E CA 0.634 57.069 56.400 0.058 0.000 0.801 258 E CB -0.730 29.069 29.700 0.165 0.000 0.746 258 E HN 0.163 nan 8.360 nan 0.000 0.450 259 L N 0.000 121.241 121.223 0.030 0.000 2.949 259 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 259 L CA 0.000 54.851 54.840 0.019 0.000 0.813 259 L CB 0.000 42.066 42.059 0.011 0.000 0.961 259 L HN 0.000 nan 8.230 nan 0.000 0.502