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 3dez_1_B DATA FIRST_RESID 1 DATA SEQUENCE MTLAKDIARD LLDIKAVYLK PEEPFTXXXX XKSPIYTDNR ITLSYPETRT DATA SEQUENCE LIENGFVETI KEAFPEVEVI AGTATAGIPH GAIIADKMNL PLAYIRSXXX DATA SEQUENCE XXXXXXQIEG RVTKGQKMVI IEDLISTGGS VLDAVAAAQR EGADVLGVVA DATA SEQUENCE IFTYELPKAT ANFEKASVKL VTLSNYSELI KVAKVQGYID ADGLTLLKKF DATA SEQUENCE KENQETWQ 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.285 176.300 -0.025 0.000 1.140 1 M CA 0.000 55.283 55.300 -0.029 0.000 0.988 1 M CB 0.000 32.584 32.600 -0.028 0.000 1.302 2 T N 0.808 115.349 114.554 -0.021 0.000 3.113 2 T HA 0.079 4.429 4.350 -0.000 0.000 0.263 2 T C 1.573 176.258 174.700 -0.025 0.000 1.143 2 T CA 0.738 62.826 62.100 -0.019 0.000 1.090 2 T CB -0.195 68.665 68.868 -0.014 0.000 0.922 2 T HN 0.358 nan 8.240 nan 0.000 0.521 3 L N 1.764 122.967 121.223 -0.032 0.000 2.017 3 L HA 0.170 4.510 4.340 -0.000 0.000 0.208 3 L C 2.731 179.570 176.870 -0.051 0.000 1.073 3 L CA 1.795 56.608 54.840 -0.045 0.000 0.745 3 L CB -1.047 40.979 42.059 -0.056 0.000 0.894 3 L HN 0.274 nan 8.230 nan 0.000 0.432 4 A N -0.759 122.035 122.820 -0.044 0.000 1.902 4 A HA -0.237 4.083 4.320 -0.000 0.000 0.217 4 A C 2.456 180.024 177.584 -0.026 0.000 1.181 4 A CA 1.931 53.949 52.037 -0.032 0.000 0.623 4 A CB -0.593 18.396 19.000 -0.019 0.000 0.818 4 A HN 0.483 nan 8.150 nan 0.000 0.443 5 K N -0.652 119.734 120.400 -0.023 0.000 1.984 5 K HA -0.211 4.108 4.320 -0.000 0.000 0.209 5 K C 1.803 178.385 176.600 -0.030 0.000 1.046 5 K CA 1.688 57.962 56.287 -0.021 0.000 0.934 5 K CB -0.303 32.189 32.500 -0.014 0.000 0.717 5 K HN 0.349 nan 8.250 nan 0.000 0.438 6 D N 0.839 121.220 120.400 -0.030 0.000 2.123 6 D HA -0.157 4.483 4.640 -0.000 0.000 0.196 6 D C 1.935 178.205 176.300 -0.050 0.000 0.992 6 D CA 1.119 55.100 54.000 -0.032 0.000 0.833 6 D CB -0.098 40.686 40.800 -0.026 0.000 0.954 6 D HN 0.274 nan 8.370 nan 0.000 0.455 7 I N 0.373 120.905 120.570 -0.064 0.000 2.252 7 I HA -0.242 3.928 4.170 -0.000 0.000 0.245 7 I C 2.467 178.509 176.117 -0.125 0.000 1.102 7 I CA 0.965 62.210 61.300 -0.091 0.000 1.385 7 I CB -0.270 37.669 38.000 -0.101 0.000 1.064 7 I HN -0.017 nan 8.210 nan 0.000 0.414 8 A N 0.931 123.683 122.820 -0.113 0.000 1.902 8 A HA -0.270 4.050 4.320 -0.000 0.000 0.217 8 A C 2.319 179.809 177.584 -0.157 0.000 1.181 8 A CA 1.990 53.935 52.037 -0.153 0.000 0.623 8 A CB -0.567 18.378 19.000 -0.091 0.000 0.818 8 A HN 0.316 nan 8.150 nan 0.000 0.443 9 R N 0.355 120.797 120.500 -0.096 0.000 2.094 9 R HA -0.181 4.159 4.340 -0.000 0.000 0.239 9 R C 1.525 177.769 176.300 -0.094 0.000 1.137 9 R CA 2.355 58.416 56.100 -0.064 0.000 0.943 9 R CB -0.797 29.489 30.300 -0.022 0.000 0.850 9 R HN 0.468 nan 8.270 nan 0.000 0.433 10 D N -0.106 120.234 120.400 -0.100 0.000 2.097 10 D HA -0.126 4.514 4.640 -0.000 0.000 0.195 10 D C 1.911 178.100 176.300 -0.185 0.000 0.989 10 D CA 1.595 55.522 54.000 -0.121 0.000 0.827 10 D CB -0.190 40.550 40.800 -0.099 0.000 0.966 10 D HN 0.230 nan 8.370 nan 0.000 0.456 11 L N -0.009 121.087 121.223 -0.212 0.000 2.081 11 L HA -0.191 4.148 4.340 -0.000 0.000 0.212 11 L C 2.384 179.094 176.870 -0.266 0.000 1.080 11 L CA 0.806 55.491 54.840 -0.257 0.000 0.754 11 L CB -0.410 41.444 42.059 -0.341 0.000 0.893 11 L HN 0.112 nan 8.230 nan 0.000 0.433 12 L N -0.750 120.286 121.223 -0.312 0.000 2.131 12 L HA -0.174 4.166 4.340 -0.000 0.000 0.206 12 L C 2.162 178.847 176.870 -0.307 0.000 1.087 12 L CA 1.129 55.693 54.840 -0.460 0.000 0.767 12 L CB -0.418 41.133 42.059 -0.847 0.000 0.917 12 L HN 0.218 nan 8.230 nan 0.000 0.441 13 D N 0.637 120.945 120.400 -0.154 0.000 2.144 13 D HA -0.164 4.476 4.640 -0.000 0.000 0.200 13 D C 1.943 178.183 176.300 -0.100 0.000 0.978 13 D CA 0.980 54.972 54.000 -0.012 0.000 0.833 13 D CB 0.094 40.898 40.800 0.007 0.000 0.961 13 D HN 0.456 nan 8.370 nan 0.000 0.470 14 I N -3.067 117.351 120.570 -0.253 0.000 3.793 14 I HA 0.254 4.424 4.170 -0.000 0.000 0.315 14 I C -0.119 175.842 176.117 -0.259 0.000 1.275 14 I CA -0.106 60.928 61.300 -0.444 0.000 1.214 14 I CB -0.099 37.298 38.000 -1.005 0.000 1.018 14 I HN -0.185 nan 8.210 nan 0.000 0.439 15 K N 0.859 121.168 120.400 -0.152 0.000 3.161 15 K HA -0.177 4.143 4.320 -0.000 0.000 0.270 15 K C 0.939 177.508 176.600 -0.052 0.000 1.115 15 K CA 0.449 56.691 56.287 -0.074 0.000 0.789 15 K CB -1.616 30.838 32.500 -0.076 0.000 1.256 15 K HN 0.641 nan 8.250 nan 0.000 0.492 16 A N -0.479 122.279 122.820 -0.104 0.000 1.975 16 A HA 0.175 4.495 4.320 -0.000 0.000 0.215 16 A C 0.715 178.262 177.584 -0.062 0.000 1.170 16 A CA 1.041 53.029 52.037 -0.082 0.000 0.656 16 A CB 0.671 19.587 19.000 -0.141 0.000 0.821 16 A HN 0.088 nan 8.150 nan 0.000 0.449 17 V N -0.833 119.027 119.914 -0.090 0.000 2.495 17 V HA 0.381 4.501 4.120 -0.000 0.000 0.298 17 V C -1.121 175.040 176.094 0.112 0.000 1.031 17 V CA -0.592 61.677 62.300 -0.051 0.000 0.871 17 V CB 1.403 33.086 31.823 -0.233 0.000 0.988 17 V HN 0.399 nan 8.190 nan 0.000 0.432 18 Y N 5.152 125.490 120.300 0.063 0.000 2.350 18 Y HA 0.669 5.219 4.550 0.000 0.000 0.338 18 Y C -0.724 175.295 175.900 0.199 0.000 0.961 18 Y CA -1.011 57.167 58.100 0.130 0.000 1.100 18 Y CB 1.548 40.138 38.460 0.216 0.000 1.179 18 Y HN 0.483 nan 8.280 nan 0.000 0.454 19 L N 6.582 127.721 121.223 -0.140 0.000 2.296 19 L HA 0.486 4.826 4.340 -0.000 0.000 0.286 19 L C -0.609 176.078 176.870 -0.305 0.000 1.023 19 L CA -0.699 54.068 54.840 -0.121 0.000 0.812 19 L CB 1.654 43.669 42.059 -0.073 0.000 1.223 19 L HN 0.567 nan 8.230 nan 0.000 0.421 20 K N 4.354 124.645 120.400 -0.182 0.000 3.207 20 K HA 0.245 4.565 4.320 -0.000 0.000 0.166 20 K C -1.947 174.558 176.600 -0.157 0.000 1.079 20 K CA -1.005 55.104 56.287 -0.297 0.000 0.818 20 K CB 0.931 33.070 32.500 -0.603 0.000 0.967 20 K HN 0.170 nan 8.250 nan 0.000 0.594 21 P HA -0.134 nan 4.420 nan 0.000 0.218 21 P C 0.490 177.866 177.300 0.128 0.000 1.149 21 P CA 1.070 64.231 63.100 0.102 0.000 0.817 21 P CB 0.564 32.331 31.700 0.111 0.000 0.785 22 E N 0.080 120.290 120.200 0.015 0.000 2.358 22 E HA -0.076 4.274 4.350 -0.000 0.000 0.195 22 E C 0.893 177.466 176.600 -0.046 0.000 1.010 22 E CA 0.575 56.968 56.400 -0.011 0.000 0.856 22 E CB -0.154 29.530 29.700 -0.027 0.000 0.795 22 E HN 0.497 nan 8.360 nan 0.000 0.504 23 E N -0.014 120.131 120.200 -0.092 0.000 2.874 23 E HA 0.149 4.498 4.350 -0.000 0.000 0.320 23 E C -2.702 173.728 176.600 -0.284 0.000 1.141 23 E CA -1.738 54.575 56.400 -0.146 0.000 0.774 23 E CB 1.047 30.656 29.700 -0.151 0.000 1.542 23 E HN -0.127 nan 8.360 nan 0.000 0.380 24 P HA 0.057 nan 4.420 nan 0.000 0.272 24 P C -0.537 176.583 177.300 -0.300 0.000 1.248 24 P CA -0.016 62.993 63.100 -0.152 0.000 0.799 24 P CB 0.531 32.383 31.700 0.253 0.000 0.997 25 F N -1.500 118.487 119.950 0.062 0.000 2.450 25 F HA 0.537 5.064 4.527 -0.000 0.000 0.328 25 F C 1.328 177.179 175.800 0.085 0.000 1.068 25 F CA -0.277 57.770 58.000 0.079 0.000 1.007 25 F CB 1.203 40.271 39.000 0.114 0.000 1.251 25 F HN 0.146 nan 8.300 nan 0.000 0.492 33 S N 2.749 118.532 115.700 0.137 0.000 2.532 33 S HA 0.680 5.150 4.470 -0.000 0.000 0.301 33 S C -1.992 172.481 174.600 -0.211 0.000 1.083 33 S CA -1.585 56.429 58.200 -0.310 0.000 1.025 33 S CB 1.340 64.425 63.200 -0.192 0.000 1.056 33 S HN 0.371 nan 8.310 nan 0.000 0.494 34 P HA 0.283 nan 4.420 nan 0.000 0.261 34 P C 0.038 177.352 177.300 0.024 0.000 1.268 34 P CA 0.179 63.063 63.100 -0.360 0.000 0.833 34 P CB 0.137 31.378 31.700 -0.765 0.000 1.231 35 I N -0.579 119.980 120.570 -0.017 0.000 2.647 35 I HA 0.474 4.644 4.170 -0.000 0.000 0.295 35 I C -1.804 174.240 176.117 -0.122 0.000 1.078 35 I CA -1.586 59.764 61.300 0.084 0.000 1.048 35 I CB 2.678 40.750 38.000 0.121 0.000 1.239 35 I HN -0.276 nan 8.210 nan 0.000 0.421 36 Y N 5.624 125.718 120.300 -0.344 0.000 2.361 36 Y HA 0.594 5.144 4.550 -0.000 0.000 0.337 36 Y C -1.291 174.554 175.900 -0.093 0.000 0.965 36 Y CA -0.238 57.575 58.100 -0.478 0.000 1.091 36 Y CB 1.920 39.815 38.460 -0.941 0.000 1.182 36 Y HN 0.503 nan 8.280 nan 0.000 0.450 37 T N 5.639 119.881 114.554 -0.521 0.000 2.848 37 T HA 0.267 4.617 4.350 -0.000 0.000 0.285 37 T C -1.865 172.572 174.700 -0.438 0.000 0.995 37 T CA -0.599 61.324 62.100 -0.294 0.000 0.970 37 T CB 1.051 69.922 68.868 0.004 0.000 0.976 37 T HN 0.565 nan 8.240 nan 0.000 0.441 38 D N 2.154 122.408 120.400 -0.244 0.000 2.364 38 D HA 0.255 4.895 4.640 -0.000 0.000 0.251 38 D C 0.349 176.624 176.300 -0.043 0.000 1.282 38 D CA -0.489 53.431 54.000 -0.133 0.000 0.927 38 D CB 0.413 41.192 40.800 -0.035 0.000 1.267 38 D HN 0.181 nan 8.370 nan 0.000 0.531 39 N N 1.391 120.070 118.700 -0.035 0.000 2.550 39 N HA -0.017 4.723 4.740 -0.000 0.000 0.186 39 N C 1.462 177.025 175.510 0.090 0.000 1.110 39 N CA 0.259 53.312 53.050 0.005 0.000 0.912 39 N CB 0.148 38.632 38.487 -0.004 0.000 0.968 39 N HN 0.365 nan 8.380 nan 0.000 0.448 40 R N 0.355 120.904 120.500 0.080 0.000 2.241 40 R HA 0.056 4.396 4.340 -0.000 0.000 0.224 40 R C 1.629 177.983 176.300 0.089 0.000 1.101 40 R CA 0.473 56.627 56.100 0.090 0.000 0.995 40 R CB -0.034 30.298 30.300 0.053 0.000 0.870 40 R HN 0.158 nan 8.270 nan 0.000 0.463 41 I N 0.546 121.169 120.570 0.089 0.000 2.394 41 I HA -0.233 3.937 4.170 -0.000 0.000 0.251 41 I C 2.299 178.529 176.117 0.188 0.000 1.136 41 I CA 1.781 63.157 61.300 0.126 0.000 1.425 41 I CB -1.645 36.410 38.000 0.091 0.000 1.079 41 I HN 0.316 nan 8.210 nan 0.000 0.425 42 T N -0.217 114.419 114.554 0.138 0.000 2.803 42 T HA -0.163 4.187 4.350 -0.000 0.000 0.269 42 T C 1.965 176.783 174.700 0.197 0.000 1.052 42 T CA 1.008 63.207 62.100 0.165 0.000 1.136 42 T CB -0.891 68.068 68.868 0.151 0.000 0.864 42 T HN 0.322 nan 8.240 nan 0.000 0.467 43 L N 1.012 122.314 121.223 0.131 0.000 2.349 43 L HA -0.043 4.297 4.340 -0.000 0.000 0.220 43 L C 2.616 179.512 176.870 0.044 0.000 1.130 43 L CA 1.071 55.936 54.840 0.042 0.000 0.791 43 L CB -0.571 41.465 42.059 -0.038 0.000 0.918 43 L HN 0.337 nan 8.230 nan 0.000 0.444 44 S N -2.091 113.665 115.700 0.094 0.000 2.548 44 S HA 0.075 4.545 4.470 -0.000 0.000 0.215 44 S C -0.062 174.419 174.600 -0.198 0.000 0.976 44 S CA 0.007 58.181 58.200 -0.042 0.000 0.908 44 S CB 0.056 63.212 63.200 -0.073 0.000 0.781 44 S HN 0.235 nan 8.310 nan 0.000 0.519 45 Y N 1.295 121.599 120.300 0.007 0.000 2.721 45 Y HA 0.348 4.898 4.550 0.000 0.000 0.328 45 Y C -2.014 173.894 175.900 0.013 0.000 1.003 45 Y CA -2.696 55.410 58.100 0.009 0.000 1.275 45 Y CB 0.504 38.970 38.460 0.010 0.000 1.097 45 Y HN 0.047 nan 8.280 nan 0.000 0.514 46 P HA -0.329 nan 4.420 nan 0.000 0.221 46 P C 1.514 178.860 177.300 0.076 0.000 1.160 46 P CA 2.030 65.163 63.100 0.054 0.000 0.933 46 P CB 0.467 32.178 31.700 0.020 0.000 0.793 47 E N -1.631 118.620 120.200 0.086 0.000 2.106 47 E HA -0.138 4.212 4.350 -0.000 0.000 0.192 47 E C 1.692 178.336 176.600 0.074 0.000 0.984 47 E CA 1.502 57.946 56.400 0.073 0.000 0.806 47 E CB -0.355 29.384 29.700 0.065 0.000 0.750 47 E HN 0.161 nan 8.360 nan 0.000 0.458 48 T N 0.184 114.797 114.554 0.099 0.000 2.857 48 T HA -0.101 4.249 4.350 -0.000 0.000 0.266 48 T C 1.778 176.528 174.700 0.084 0.000 1.048 48 T CA 1.029 63.169 62.100 0.067 0.000 1.139 48 T CB -0.158 68.739 68.868 0.048 0.000 0.874 48 T HN 0.151 nan 8.240 nan 0.000 0.455 49 R N 0.615 121.186 120.500 0.118 0.000 2.081 49 R HA -0.115 4.225 4.340 -0.000 0.000 0.235 49 R C 2.313 178.688 176.300 0.124 0.000 1.131 49 R CA 1.742 57.924 56.100 0.136 0.000 0.960 49 R CB -0.476 29.892 30.300 0.113 0.000 0.856 49 R HN 0.263 nan 8.270 nan 0.000 0.436 50 T N 1.781 116.389 114.554 0.090 0.000 2.777 50 T HA -0.139 4.211 4.350 -0.000 0.000 0.266 50 T C 1.673 176.416 174.700 0.072 0.000 1.040 50 T CA 1.178 63.325 62.100 0.078 0.000 1.141 50 T CB -0.232 68.670 68.868 0.056 0.000 0.868 50 T HN 0.177 nan 8.240 nan 0.000 0.444 51 L N 1.071 122.327 121.223 0.055 0.000 2.012 51 L HA -0.045 4.295 4.340 -0.000 0.000 0.210 51 L C 2.110 178.995 176.870 0.025 0.000 1.073 51 L CA 1.666 56.524 54.840 0.030 0.000 0.748 51 L CB -0.608 41.459 42.059 0.012 0.000 0.891 51 L HN 0.271 nan 8.230 nan 0.000 0.431 52 I N -0.684 119.913 120.570 0.045 0.000 2.163 52 I HA -0.211 3.959 4.170 -0.000 0.000 0.240 52 I C 2.451 178.655 176.117 0.145 0.000 1.081 52 I CA 1.012 62.330 61.300 0.029 0.000 1.353 52 I CB -0.485 37.561 38.000 0.076 0.000 1.054 52 I HN 0.264 nan 8.210 nan 0.000 0.407 53 E N 0.870 121.221 120.200 0.253 0.000 2.085 53 E HA -0.202 4.148 4.350 -0.000 0.000 0.194 53 E C 1.865 178.601 176.600 0.226 0.000 0.994 53 E CA 1.156 57.748 56.400 0.321 0.000 0.801 53 E CB -0.739 29.089 29.700 0.215 0.000 0.743 53 E HN 0.451 nan 8.360 nan 0.000 0.453 54 N N 0.601 119.379 118.700 0.131 0.000 2.166 54 N HA -0.101 4.639 4.740 -0.000 0.000 0.186 54 N C 1.883 177.439 175.510 0.078 0.000 1.019 54 N CA 1.320 54.425 53.050 0.091 0.000 0.856 54 N CB -0.672 37.848 38.487 0.056 0.000 0.993 54 N HN 0.310 nan 8.380 nan 0.000 0.426 55 G N 0.254 109.078 108.800 0.040 0.000 2.459 55 G HA2 -0.232 3.728 3.960 -0.000 0.000 0.217 55 G HA3 -0.232 3.728 3.960 -0.000 0.000 0.217 55 G C 1.358 176.256 174.900 -0.003 0.000 1.183 55 G CA 0.392 45.471 45.100 -0.035 0.000 0.776 55 G HN 0.166 nan 8.290 nan 0.000 0.552 56 F N 0.782 120.745 119.950 0.022 0.000 2.043 56 F HA -0.156 4.371 4.527 -0.000 0.000 0.297 56 F C 3.016 178.841 175.800 0.041 0.000 1.121 56 F CA 1.312 59.331 58.000 0.032 0.000 1.199 56 F CB -0.899 38.125 39.000 0.040 0.000 0.968 56 F HN -0.019 nan 8.300 nan 0.000 0.478 57 V N -0.049 120.017 119.914 0.253 0.000 2.252 57 V HA -0.310 3.810 4.120 -0.000 0.000 0.249 57 V C 2.419 178.577 176.094 0.106 0.000 1.056 57 V CA 2.168 64.558 62.300 0.151 0.000 1.022 57 V CB -0.607 31.283 31.823 0.110 0.000 0.641 57 V HN 0.275 nan 8.190 nan 0.000 0.445 58 E N 0.109 120.355 120.200 0.077 0.000 2.077 58 E HA -0.171 4.179 4.350 -0.000 0.000 0.193 58 E C 2.331 178.949 176.600 0.029 0.000 0.989 58 E CA 1.913 58.337 56.400 0.040 0.000 0.800 58 E CB -0.785 28.926 29.700 0.018 0.000 0.746 58 E HN 0.656 nan 8.360 nan 0.000 0.452 59 T N 1.759 116.334 114.554 0.036 0.000 2.746 59 T HA -0.068 4.282 4.350 -0.000 0.000 0.267 59 T C 2.148 176.870 174.700 0.037 0.000 1.039 59 T CA 0.908 63.016 62.100 0.013 0.000 1.142 59 T CB -0.205 68.672 68.868 0.014 0.000 0.866 59 T HN 0.114 nan 8.240 nan 0.000 0.444 60 I N 0.685 121.334 120.570 0.131 0.000 2.286 60 I HA -0.171 3.999 4.170 -0.000 0.000 0.248 60 I C 2.535 178.717 176.117 0.109 0.000 1.115 60 I CA 1.304 62.720 61.300 0.192 0.000 1.392 60 I CB -0.295 37.838 38.000 0.222 0.000 1.065 60 I HN 0.198 nan 8.210 nan 0.000 0.418 61 K N 0.512 120.953 120.400 0.067 0.000 2.097 61 K HA -0.223 4.097 4.320 -0.000 0.000 0.206 61 K C 2.114 178.712 176.600 -0.004 0.000 1.049 61 K CA 1.526 57.836 56.287 0.039 0.000 0.933 61 K CB -0.134 32.386 32.500 0.032 0.000 0.717 61 K HN 0.411 nan 8.250 nan 0.000 0.442 62 E N 0.584 120.762 120.200 -0.038 0.000 2.112 62 E HA -0.100 4.250 4.350 -0.000 0.000 0.190 62 E C 1.747 178.248 176.600 -0.166 0.000 0.979 62 E CA 1.026 57.378 56.400 -0.080 0.000 0.814 62 E CB 0.093 29.749 29.700 -0.075 0.000 0.762 62 E HN 0.229 nan 8.360 nan 0.000 0.460 63 A N 0.288 122.934 122.820 -0.290 0.000 1.924 63 A HA 0.150 4.470 4.320 -0.000 0.000 0.211 63 A C 0.563 177.657 177.584 -0.817 0.000 1.198 63 A CA 0.305 51.945 52.037 -0.661 0.000 0.657 63 A CB 0.062 18.462 19.000 -0.999 0.000 0.852 63 A HN 0.233 nan 8.150 nan 0.000 0.454 64 F N -0.131 119.831 119.950 0.020 0.000 2.577 64 F HA 0.313 4.840 4.527 -0.000 0.000 0.342 64 F C -1.784 174.028 175.800 0.019 0.000 1.479 64 F CA -2.322 55.691 58.000 0.020 0.000 1.110 64 F CB 0.925 39.941 39.000 0.025 0.000 1.306 64 F HN 0.096 nan 8.300 nan 0.000 0.554 65 P HA -0.198 nan 4.420 nan 0.000 0.221 65 P C 0.703 178.052 177.300 0.083 0.000 1.145 65 P CA 1.475 64.622 63.100 0.078 0.000 0.795 65 P CB 0.383 32.105 31.700 0.037 0.000 0.775 66 E N -0.307 119.952 120.200 0.098 0.000 2.445 66 E HA 0.079 4.429 4.350 -0.000 0.000 0.189 66 E C 0.393 177.035 176.600 0.069 0.000 1.069 66 E CA -0.452 55.992 56.400 0.073 0.000 0.871 66 E CB 0.088 29.828 29.700 0.067 0.000 0.991 66 E HN 0.012 nan 8.360 nan 0.000 0.481 67 V N 1.335 121.302 119.914 0.089 0.000 2.788 67 V HA -0.120 4.000 4.120 -0.000 0.000 0.307 67 V C 0.650 176.764 176.094 0.034 0.000 1.069 67 V CA 1.103 63.438 62.300 0.059 0.000 1.173 67 V CB 0.978 32.848 31.823 0.078 0.000 0.925 67 V HN 0.254 nan 8.190 nan 0.000 0.492 68 E N 3.957 124.166 120.200 0.014 0.000 2.474 68 E HA 0.286 4.636 4.350 -0.000 0.000 0.215 68 E C -0.496 176.105 176.600 0.001 0.000 0.867 68 E CA 0.196 56.601 56.400 0.009 0.000 1.135 68 E CB 1.670 31.372 29.700 0.005 0.000 1.147 68 E HN 0.488 nan 8.360 nan 0.000 0.534 69 V N 1.940 121.850 119.914 -0.007 0.000 2.777 69 V HA 0.292 4.412 4.120 -0.000 0.000 0.306 69 V C -1.731 174.352 176.094 -0.019 0.000 1.112 69 V CA -0.897 61.395 62.300 -0.012 0.000 0.917 69 V CB 1.703 33.515 31.823 -0.018 0.000 1.018 69 V HN -0.004 nan 8.190 nan 0.000 0.426 70 I N 5.713 126.274 120.570 -0.015 0.000 2.365 70 I HA 0.680 4.850 4.170 -0.000 0.000 0.291 70 I C 0.539 176.645 176.117 -0.018 0.000 1.004 70 I CA -0.047 61.239 61.300 -0.025 0.000 1.311 70 I CB 1.230 39.215 38.000 -0.025 0.000 1.401 70 I HN 0.827 nan 8.210 nan 0.000 0.491 71 A N 5.153 127.958 122.820 -0.026 0.000 2.343 71 A HA 0.782 5.102 4.320 -0.000 0.000 0.308 71 A C 0.076 177.661 177.584 0.003 0.000 1.092 71 A CA -0.496 51.542 52.037 0.001 0.000 0.751 71 A CB 1.355 20.350 19.000 -0.009 0.000 1.203 71 A HN 0.808 nan 8.150 nan 0.000 0.452 72 G N 0.714 109.543 108.800 0.048 0.000 2.389 72 G HA2 0.530 4.490 3.960 -0.000 0.000 0.328 72 G HA3 0.530 4.490 3.960 -0.000 0.000 0.328 72 G C -0.281 174.654 174.900 0.058 0.000 1.133 72 G CA -0.265 44.850 45.100 0.026 0.000 0.891 72 G HN 0.609 nan 8.290 nan 0.000 0.485 73 T N 1.366 115.939 114.554 0.032 0.000 2.780 73 T HA 0.489 4.839 4.350 -0.000 0.000 0.294 73 T C 0.764 175.479 174.700 0.025 0.000 0.949 73 T CA 0.030 62.155 62.100 0.041 0.000 1.074 73 T CB 1.214 70.102 68.868 0.035 0.000 0.910 73 T HN 0.824 nan 8.240 nan 0.000 0.501 74 A N 2.952 125.796 122.820 0.041 0.000 2.524 74 A HA 0.390 4.710 4.320 -0.000 0.000 0.250 74 A C 1.387 178.971 177.584 0.001 0.000 1.078 74 A CA 0.135 52.174 52.037 0.003 0.000 0.761 74 A CB -0.057 18.973 19.000 0.050 0.000 1.012 74 A HN 0.957 nan 8.150 nan 0.000 0.500 75 T N -0.615 113.928 114.554 -0.018 0.000 3.058 75 T HA 0.343 4.693 4.350 -0.000 0.000 0.278 75 T C 1.288 175.958 174.700 -0.050 0.000 0.974 75 T CA 1.060 63.120 62.100 -0.066 0.000 0.893 75 T CB -0.089 68.731 68.868 -0.079 0.000 1.138 75 T HN 0.948 nan 8.240 nan 0.000 0.529 76 A N 0.873 123.693 122.820 -0.000 0.000 2.066 76 A HA 0.452 4.772 4.320 -0.000 0.000 0.218 76 A C 2.342 179.994 177.584 0.113 0.000 1.157 76 A CA 1.230 53.292 52.037 0.043 0.000 0.670 76 A CB -1.068 17.967 19.000 0.059 0.000 0.804 76 A HN 0.599 nan 8.150 nan 0.000 0.453 77 G N -0.129 108.717 108.800 0.077 0.000 2.494 77 G HA2 -0.012 3.948 3.960 -0.000 0.000 0.216 77 G HA3 -0.012 3.948 3.960 -0.000 0.000 0.216 77 G C 1.421 176.340 174.900 0.032 0.000 1.140 77 G CA 0.744 45.904 45.100 0.099 0.000 0.801 77 G HN 0.451 nan 8.290 nan 0.000 0.536 78 I N 1.500 122.037 120.570 -0.055 0.000 2.151 78 I HA -0.146 4.024 4.170 -0.000 0.000 0.243 78 I C -0.086 175.954 176.117 -0.129 0.000 1.080 78 I CA 1.178 62.400 61.300 -0.130 0.000 1.339 78 I CB -0.969 36.855 38.000 -0.293 0.000 1.039 78 I HN 0.143 nan 8.210 nan 0.000 0.409 79 P HA -0.171 nan 4.420 nan 0.000 0.214 79 P C 1.536 178.704 177.300 -0.220 0.000 1.163 79 P CA 1.586 64.551 63.100 -0.225 0.000 0.883 79 P CB -0.232 31.272 31.700 -0.328 0.000 0.788 80 H N -1.062 117.966 119.070 -0.070 0.000 2.353 80 H HA -0.039 4.517 4.556 0.000 0.000 0.300 80 H C 2.236 177.453 175.328 -0.185 0.000 1.090 80 H CA 1.875 57.862 56.048 -0.102 0.000 1.327 80 H CB -1.164 28.522 29.762 -0.128 0.000 1.383 80 H HN 0.179 nan 8.280 nan 0.000 0.508 81 G N 0.727 109.482 108.800 -0.076 0.000 2.418 81 G HA2 -0.204 3.756 3.960 -0.000 0.000 0.217 81 G HA3 -0.204 3.756 3.960 -0.000 0.000 0.217 81 G C 2.044 176.909 174.900 -0.059 0.000 1.158 81 G CA 1.275 46.311 45.100 -0.106 0.000 0.771 81 G HN 0.508 nan 8.290 nan 0.000 0.545 82 A N 0.954 123.746 122.820 -0.047 0.000 1.865 82 A HA -0.041 4.279 4.320 -0.000 0.000 0.217 82 A C 2.421 179.992 177.584 -0.021 0.000 1.191 82 A CA 1.518 53.538 52.037 -0.028 0.000 0.623 82 A CB -0.452 18.525 19.000 -0.038 0.000 0.826 82 A HN 0.380 nan 8.150 nan 0.000 0.444 83 I N -0.454 120.101 120.570 -0.024 0.000 2.226 83 I HA -0.274 3.896 4.170 -0.000 0.000 0.245 83 I C 2.353 178.478 176.117 0.013 0.000 1.100 83 I CA 1.392 62.693 61.300 0.000 0.000 1.374 83 I CB -0.386 37.623 38.000 0.015 0.000 1.057 83 I HN 0.327 nan 8.210 nan 0.000 0.413 84 I N 0.907 121.478 120.570 0.001 0.000 2.127 84 I HA -0.328 3.842 4.170 -0.000 0.000 0.241 84 I C 2.806 178.927 176.117 0.008 0.000 1.075 84 I CA 1.583 62.887 61.300 0.006 0.000 1.334 84 I CB -0.498 37.465 38.000 -0.061 0.000 1.040 84 I HN 0.197 nan 8.210 nan 0.000 0.405 85 A N 0.079 122.896 122.820 -0.006 0.000 1.972 85 A HA -0.304 4.016 4.320 -0.000 0.000 0.219 85 A C 1.947 179.537 177.584 0.010 0.000 1.169 85 A CA 2.378 54.417 52.037 0.003 0.000 0.635 85 A CB -0.695 18.305 19.000 0.000 0.000 0.810 85 A HN 0.514 nan 8.150 nan 0.000 0.446 86 D N -0.745 119.661 120.400 0.010 0.000 2.103 86 D HA -0.098 4.542 4.640 -0.000 0.000 0.199 86 D C 1.946 178.256 176.300 0.017 0.000 0.978 86 D CA 1.451 55.458 54.000 0.012 0.000 0.829 86 D CB -0.117 40.688 40.800 0.010 0.000 0.981 86 D HN 0.398 nan 8.370 nan 0.000 0.464 87 K N -0.600 119.814 120.400 0.024 0.000 2.103 87 K HA -0.065 4.255 4.320 -0.000 0.000 0.207 87 K C 1.767 178.385 176.600 0.030 0.000 1.048 87 K CA 1.121 57.426 56.287 0.030 0.000 0.930 87 K CB -0.084 32.442 32.500 0.042 0.000 0.716 87 K HN 0.300 nan 8.250 nan 0.000 0.444 88 M N 0.597 120.215 119.600 0.030 0.000 2.494 88 M HA 0.058 4.538 4.480 -0.000 0.000 0.232 88 M C -0.657 175.657 176.300 0.023 0.000 1.137 88 M CA 0.082 55.401 55.300 0.031 0.000 1.012 88 M CB -0.103 32.519 32.600 0.037 0.000 1.567 88 M HN 0.111 nan 8.290 nan 0.000 0.486 89 N N 1.253 119.965 118.700 0.019 0.000 2.716 89 N HA -0.176 4.564 4.740 -0.000 0.000 0.250 89 N C -1.165 174.354 175.510 0.013 0.000 1.033 89 N CA 0.492 53.551 53.050 0.015 0.000 0.727 89 N CB -1.444 37.051 38.487 0.014 0.000 0.950 89 N HN 0.393 nan 8.380 nan 0.000 0.541 90 L N -0.798 120.433 121.223 0.013 0.000 2.319 90 L HA 0.657 4.996 4.340 -0.000 0.000 0.267 90 L C -1.886 174.988 176.870 0.007 0.000 1.011 90 L CA -2.225 52.622 54.840 0.011 0.000 0.818 90 L CB 1.444 43.511 42.059 0.013 0.000 1.316 90 L HN -0.175 nan 8.230 nan 0.000 0.432 91 P HA 0.097 nan 4.420 nan 0.000 0.269 91 P C -1.311 175.990 177.300 0.003 0.000 1.215 91 P CA -0.167 62.934 63.100 0.001 0.000 0.780 91 P CB 0.559 32.257 31.700 -0.004 0.000 0.898 92 L N 1.823 123.051 121.223 0.008 0.000 2.365 92 L HA 0.824 5.164 4.340 -0.000 0.000 0.273 92 L C -1.069 175.814 176.870 0.023 0.000 1.000 92 L CA -0.655 54.197 54.840 0.020 0.000 0.819 92 L CB 1.517 43.597 42.059 0.034 0.000 1.284 92 L HN 0.501 nan 8.230 nan 0.000 0.418 93 A N 4.171 127.009 122.820 0.030 0.000 2.566 93 A HA 0.841 5.161 4.320 -0.000 0.000 0.292 93 A C -2.005 175.633 177.584 0.090 0.000 1.112 93 A CA -0.434 51.600 52.037 -0.004 0.000 0.707 93 A CB 1.913 20.884 19.000 -0.047 0.000 1.302 93 A HN 0.777 nan 8.150 nan 0.000 0.409 94 Y N -0.337 119.948 120.300 -0.026 0.000 2.544 94 Y HA 0.769 5.319 4.550 -0.000 0.000 0.342 94 Y C -1.081 174.806 175.900 -0.021 0.000 1.062 94 Y CA -1.696 56.389 58.100 -0.025 0.000 1.023 94 Y CB 0.996 39.443 38.460 -0.023 0.000 1.308 94 Y HN 0.491 nan 8.280 nan 0.000 0.457 95 I N 4.042 124.719 120.570 0.178 0.000 2.353 95 I HA 0.487 4.657 4.170 -0.000 0.000 0.293 95 I C 0.404 176.606 176.117 0.142 0.000 0.992 95 I CA -0.676 60.678 61.300 0.091 0.000 1.268 95 I CB 1.296 39.323 38.000 0.044 0.000 1.387 95 I HN 0.834 nan 8.210 nan 0.000 0.478 96 R N 3.282 123.838 120.500 0.093 0.000 2.523 96 R HA 0.633 4.973 4.340 -0.000 0.000 0.223 96 R C 0.137 176.467 176.300 0.050 0.000 1.280 96 R CA -0.380 55.778 56.100 0.095 0.000 1.047 96 R CB 0.947 31.291 30.300 0.075 0.000 1.650 96 R HN 0.873 nan 8.270 nan 0.000 0.545 108 I N 2.907 123.431 120.570 -0.077 0.000 2.315 108 I HA 0.237 4.407 4.170 -0.000 0.000 0.291 108 I C -0.199 175.801 176.117 -0.195 0.000 1.006 108 I CA -0.422 60.807 61.300 -0.117 0.000 1.265 108 I CB 1.112 39.057 38.000 -0.091 0.000 1.387 108 I HN 0.022 nan 8.210 nan 0.000 0.475 109 E N 5.491 125.473 120.200 -0.365 0.000 2.200 109 E HA 0.605 4.955 4.350 -0.000 0.000 0.283 109 E C 0.418 176.735 176.600 -0.473 0.000 1.015 109 E CA 0.028 56.111 56.400 -0.529 0.000 0.819 109 E CB 1.662 30.721 29.700 -1.068 0.000 1.081 109 E HN 0.899 nan 8.360 nan 0.000 0.397 110 G N 2.903 111.541 108.800 -0.271 0.000 2.297 110 G HA2 -0.107 3.853 3.960 -0.000 0.000 0.209 110 G HA3 -0.107 3.853 3.960 -0.000 0.000 0.209 110 G C -0.957 173.879 174.900 -0.108 0.000 1.267 110 G CA -0.906 44.094 45.100 -0.165 0.000 1.127 110 G HN 0.427 nan 8.290 nan 0.000 0.498 111 R N -0.393 120.062 120.500 -0.074 0.000 2.521 111 R HA 0.582 4.922 4.340 -0.000 0.000 0.295 111 R C -1.193 175.081 176.300 -0.044 0.000 1.183 111 R CA -0.426 55.642 56.100 -0.055 0.000 0.957 111 R CB 1.529 31.805 30.300 -0.041 0.000 1.171 111 R HN 0.541 nan 8.270 nan 0.000 0.494 112 V N 3.383 123.270 119.914 -0.046 0.000 2.417 112 V HA 0.362 4.482 4.120 -0.000 0.000 0.291 112 V C 0.423 176.499 176.094 -0.030 0.000 1.024 112 V CA -0.675 61.603 62.300 -0.037 0.000 0.861 112 V CB 1.888 33.686 31.823 -0.041 0.000 0.985 112 V HN 0.823 nan 8.190 nan 0.000 0.436 113 T N 1.840 116.380 114.554 -0.024 0.000 2.909 113 T HA 0.379 4.729 4.350 -0.000 0.000 0.289 113 T C -0.055 174.634 174.700 -0.018 0.000 1.005 113 T CA -0.718 61.370 62.100 -0.019 0.000 1.084 113 T CB 0.917 69.776 68.868 -0.015 0.000 0.975 113 T HN 0.632 nan 8.240 nan 0.000 0.509 114 K N 1.122 121.512 120.400 -0.017 0.000 2.530 114 K HA 0.212 4.532 4.320 -0.000 0.000 0.280 114 K C 1.487 178.080 176.600 -0.013 0.000 1.004 114 K CA 1.280 57.558 56.287 -0.015 0.000 1.071 114 K CB -0.670 31.822 32.500 -0.013 0.000 0.876 114 K HN 1.146 nan 8.250 nan 0.000 0.487 115 G N 2.591 111.383 108.800 -0.013 0.000 2.184 115 G HA2 -0.350 3.610 3.960 -0.000 0.000 0.264 115 G HA3 -0.350 3.610 3.960 -0.000 0.000 0.264 115 G C 0.045 174.939 174.900 -0.010 0.000 0.975 115 G CA 0.563 45.657 45.100 -0.010 0.000 0.642 115 G HN 0.702 nan 8.290 nan 0.000 0.536 116 Q N 0.803 120.595 119.800 -0.014 0.000 2.289 116 Q HA 0.335 4.674 4.340 -0.000 0.000 0.273 116 Q C 0.352 176.342 176.000 -0.017 0.000 1.029 116 Q CA -0.049 55.746 55.803 -0.013 0.000 0.896 116 Q CB 0.257 28.985 28.738 -0.016 0.000 1.182 116 Q HN 0.414 nan 8.270 nan 0.000 0.385 117 K N 4.573 124.966 120.400 -0.012 0.000 2.363 117 K HA 0.090 4.410 4.320 -0.000 0.000 0.289 117 K C -0.215 176.365 176.600 -0.033 0.000 1.063 117 K CA 0.303 56.580 56.287 -0.018 0.000 0.967 117 K CB 0.392 32.893 32.500 0.002 0.000 0.987 117 K HN 0.569 nan 8.250 nan 0.000 0.473 118 M N 3.240 122.805 119.600 -0.059 0.000 2.436 118 M HA 0.320 4.800 4.480 -0.000 0.000 0.331 118 M C -1.387 174.828 176.300 -0.143 0.000 1.135 118 M CA -0.908 54.346 55.300 -0.077 0.000 0.987 118 M CB 1.670 34.233 32.600 -0.062 0.000 1.687 118 M HN 0.237 nan 8.290 nan 0.000 0.445 119 V N 5.856 125.687 119.914 -0.139 0.000 2.444 119 V HA 0.460 4.580 4.120 -0.000 0.000 0.294 119 V C -0.235 175.786 176.094 -0.122 0.000 1.022 119 V CA -0.630 61.542 62.300 -0.212 0.000 0.850 119 V CB 1.723 33.451 31.823 -0.159 0.000 0.992 119 V HN 0.777 nan 8.190 nan 0.000 0.426 120 I N 5.576 126.079 120.570 -0.112 0.000 2.396 120 I HA 0.391 4.561 4.170 -0.000 0.000 0.292 120 I C -0.537 175.559 176.117 -0.034 0.000 0.999 120 I CA -0.486 60.783 61.300 -0.052 0.000 1.310 120 I CB 1.445 39.431 38.000 -0.024 0.000 1.404 120 I HN 0.319 nan 8.210 nan 0.000 0.496 121 I N 5.174 125.709 120.570 -0.058 0.000 2.336 121 I HA 0.369 4.539 4.170 -0.000 0.000 0.292 121 I C -0.074 176.025 176.117 -0.030 0.000 0.991 121 I CA -0.351 60.884 61.300 -0.109 0.000 1.227 121 I CB 1.290 39.115 38.000 -0.291 0.000 1.366 121 I HN 0.575 nan 8.210 nan 0.000 0.466 122 E N 3.909 124.134 120.200 0.041 0.000 2.343 122 E HA 0.262 4.612 4.350 -0.000 0.000 0.270 122 E C 0.024 176.681 176.600 0.095 0.000 0.895 122 E CA -0.391 56.052 56.400 0.071 0.000 0.767 122 E CB 1.905 31.659 29.700 0.090 0.000 1.248 122 E HN 0.508 nan 8.360 nan 0.000 0.440 123 D N 2.233 122.671 120.400 0.063 0.000 2.113 123 D HA 0.001 4.641 4.640 -0.000 0.000 0.206 123 D C -0.060 176.256 176.300 0.027 0.000 0.979 123 D CA 0.760 54.778 54.000 0.029 0.000 0.862 123 D CB 0.193 41.030 40.800 0.062 0.000 1.013 123 D HN 0.272 nan 8.370 nan 0.000 0.455 124 L N 0.470 121.703 121.223 0.017 0.000 2.354 124 L HA 0.436 4.776 4.340 -0.000 0.000 0.269 124 L C -1.264 175.583 176.870 -0.038 0.000 1.005 124 L CA -0.680 54.143 54.840 -0.028 0.000 0.819 124 L CB 1.997 44.021 42.059 -0.058 0.000 1.311 124 L HN -0.057 nan 8.230 nan 0.000 0.423 125 I N 3.836 124.339 120.570 -0.111 0.000 2.405 125 I HA 0.289 4.459 4.170 -0.000 0.000 0.280 125 I C 0.484 176.551 176.117 -0.083 0.000 1.027 125 I CA 0.079 61.349 61.300 -0.049 0.000 1.161 125 I CB 0.721 38.692 38.000 -0.049 0.000 1.300 125 I HN 0.803 nan 8.210 nan 0.000 0.463 126 S N 3.911 119.626 115.700 0.025 0.000 2.460 126 S HA -0.002 4.468 4.470 -0.000 0.000 0.185 126 S C 1.743 176.401 174.600 0.097 0.000 0.908 126 S CA 1.415 59.702 58.200 0.145 0.000 0.894 126 S CB 0.219 63.529 63.200 0.185 0.000 0.855 126 S HN 0.726 nan 8.310 nan 0.000 0.574 127 T N -2.138 112.458 114.554 0.071 0.000 3.037 127 T HA 0.387 4.737 4.350 -0.000 0.000 0.252 127 T C 1.428 176.162 174.700 0.058 0.000 1.073 127 T CA 0.963 63.089 62.100 0.043 0.000 1.091 127 T CB 0.114 68.991 68.868 0.014 0.000 0.935 127 T HN 1.053 nan 8.240 nan 0.000 0.488 128 G N 0.586 109.432 108.800 0.077 0.000 2.136 128 G HA2 -0.171 3.789 3.960 -0.000 0.000 0.242 128 G HA3 -0.171 3.789 3.960 -0.000 0.000 0.242 128 G C 0.978 175.824 174.900 -0.090 0.000 0.989 128 G CA 0.142 45.295 45.100 0.088 0.000 0.682 128 G HN 0.878 nan 8.290 nan 0.000 0.522 129 G N 0.188 108.955 108.800 -0.055 0.000 2.403 129 G HA2 0.107 4.067 3.960 -0.000 0.000 0.216 129 G HA3 0.107 4.067 3.960 -0.000 0.000 0.216 129 G C 1.885 176.747 174.900 -0.064 0.000 1.154 129 G CA 1.957 47.011 45.100 -0.077 0.000 0.784 129 G HN 0.726 nan 8.290 nan 0.000 0.538 130 S N 0.533 116.217 115.700 -0.027 0.000 2.343 130 S HA -0.169 4.301 4.470 -0.000 0.000 0.219 130 S C 2.701 177.291 174.600 -0.018 0.000 1.033 130 S CA 1.824 60.016 58.200 -0.013 0.000 1.014 130 S CB -0.623 62.583 63.200 0.009 0.000 0.915 130 S HN 0.398 nan 8.310 nan 0.000 0.435 131 V N 1.441 121.352 119.914 -0.004 0.000 2.295 131 V HA -0.135 3.985 4.120 -0.000 0.000 0.246 131 V C 2.141 178.202 176.094 -0.056 0.000 1.049 131 V CA 1.508 63.812 62.300 0.008 0.000 1.024 131 V CB -1.338 30.541 31.823 0.095 0.000 0.648 131 V HN 0.378 nan 8.190 nan 0.000 0.447 132 L N 0.193 121.320 121.223 -0.159 0.000 2.127 132 L HA -0.181 4.159 4.340 -0.000 0.000 0.211 132 L C 2.544 179.339 176.870 -0.124 0.000 1.089 132 L CA 1.865 56.571 54.840 -0.223 0.000 0.757 132 L CB -0.825 41.019 42.059 -0.358 0.000 0.899 132 L HN 0.349 nan 8.230 nan 0.000 0.434 133 D N -0.002 120.346 120.400 -0.088 0.000 2.123 133 D HA -0.107 4.533 4.640 -0.000 0.000 0.200 133 D C 2.255 178.531 176.300 -0.040 0.000 0.976 133 D CA 1.389 55.355 54.000 -0.057 0.000 0.831 133 D CB 0.008 40.784 40.800 -0.041 0.000 0.974 133 D HN 0.283 nan 8.370 nan 0.000 0.469 134 A N 0.611 123.413 122.820 -0.030 0.000 1.902 134 A HA -0.140 4.180 4.320 -0.000 0.000 0.217 134 A C 2.517 180.087 177.584 -0.023 0.000 1.181 134 A CA 1.242 53.270 52.037 -0.014 0.000 0.623 134 A CB -0.766 18.235 19.000 0.002 0.000 0.818 134 A HN 0.136 nan 8.150 nan 0.000 0.443 135 V N -0.075 119.818 119.914 -0.034 0.000 2.261 135 V HA -0.272 3.847 4.120 -0.000 0.000 0.246 135 V C 3.086 179.156 176.094 -0.040 0.000 1.047 135 V CA 2.030 64.308 62.300 -0.037 0.000 1.015 135 V CB -1.367 30.429 31.823 -0.045 0.000 0.642 135 V HN 0.631 nan 8.190 nan 0.000 0.446 136 A N 0.102 122.893 122.820 -0.048 0.000 1.873 136 A HA -0.227 4.093 4.320 -0.000 0.000 0.218 136 A C 2.446 180.010 177.584 -0.033 0.000 1.193 136 A CA 2.606 54.617 52.037 -0.043 0.000 0.629 136 A CB -1.009 17.962 19.000 -0.048 0.000 0.826 136 A HN 0.616 nan 8.150 nan 0.000 0.447 137 A N -0.320 122.482 122.820 -0.030 0.000 1.883 137 A HA 0.118 4.438 4.320 -0.000 0.000 0.217 137 A C 2.546 180.114 177.584 -0.026 0.000 1.186 137 A CA 2.392 54.413 52.037 -0.025 0.000 0.624 137 A CB -1.138 17.850 19.000 -0.021 0.000 0.822 137 A HN 1.175 nan 8.150 nan 0.000 0.444 138 A N -0.677 122.127 122.820 -0.028 0.000 1.883 138 A HA -0.257 4.063 4.320 -0.000 0.000 0.217 138 A C 2.131 179.698 177.584 -0.030 0.000 1.186 138 A CA 1.815 53.834 52.037 -0.030 0.000 0.624 138 A CB -0.684 18.297 19.000 -0.031 0.000 0.822 138 A HN 0.664 nan 8.150 nan 0.000 0.444 139 Q N -1.093 118.689 119.800 -0.029 0.000 2.124 139 Q HA -0.206 4.134 4.340 -0.000 0.000 0.202 139 Q C 2.293 178.279 176.000 -0.023 0.000 0.977 139 Q CA 1.619 57.406 55.803 -0.026 0.000 0.850 139 Q CB -0.246 28.477 28.738 -0.025 0.000 0.901 139 Q HN 0.752 nan 8.270 nan 0.000 0.429 140 R N 1.221 121.706 120.500 -0.024 0.000 2.193 140 R HA -0.141 4.199 4.340 -0.000 0.000 0.229 140 R C 0.795 177.082 176.300 -0.022 0.000 1.110 140 R CA 1.235 57.322 56.100 -0.022 0.000 0.988 140 R CB 0.147 30.434 30.300 -0.022 0.000 0.871 140 R HN 0.235 nan 8.270 nan 0.000 0.458 141 E N -0.959 119.227 120.200 -0.025 0.000 2.451 141 E HA 0.130 4.480 4.350 -0.000 0.000 0.194 141 E C 0.196 176.781 176.600 -0.025 0.000 1.027 141 E CA 0.301 56.685 56.400 -0.026 0.000 0.914 141 E CB 1.029 30.710 29.700 -0.031 0.000 1.054 141 E HN 0.624 nan 8.360 nan 0.000 0.461 142 G N 1.215 110.002 108.800 -0.023 0.000 2.157 142 G HA2 -0.289 3.671 3.960 -0.000 0.000 0.239 142 G HA3 -0.289 3.671 3.960 -0.000 0.000 0.239 142 G C 0.301 175.187 174.900 -0.022 0.000 0.982 142 G CA 0.033 45.120 45.100 -0.021 0.000 0.650 142 G HN 0.419 nan 8.290 nan 0.000 0.527 143 A N 0.029 122.833 122.820 -0.026 0.000 2.327 143 A HA 0.612 4.932 4.320 -0.000 0.000 0.283 143 A C 0.079 177.646 177.584 -0.028 0.000 1.127 143 A CA 0.416 52.436 52.037 -0.028 0.000 0.810 143 A CB 0.734 19.714 19.000 -0.034 0.000 1.066 143 A HN 0.545 nan 8.150 nan 0.000 0.492 144 D N 2.429 122.813 120.400 -0.027 0.000 2.479 144 D HA 0.333 4.973 4.640 -0.000 0.000 0.218 144 D C -0.499 175.775 176.300 -0.043 0.000 1.131 144 D CA -0.158 53.826 54.000 -0.026 0.000 0.916 144 D CB 0.294 41.085 40.800 -0.016 0.000 1.022 144 D HN 0.151 nan 8.370 nan 0.000 0.515 145 V N 5.817 125.700 119.914 -0.052 0.000 2.421 145 V HA 0.002 4.122 4.120 -0.000 0.000 0.271 145 V C 1.799 177.825 176.094 -0.112 0.000 1.031 145 V CA -0.049 62.199 62.300 -0.086 0.000 1.032 145 V CB 0.709 32.491 31.823 -0.070 0.000 1.009 145 V HN 0.599 nan 8.190 nan 0.000 0.477 146 L N 4.190 125.293 121.223 -0.200 0.000 2.217 146 L HA 0.298 4.638 4.340 -0.000 0.000 0.211 146 L C 1.225 177.838 176.870 -0.429 0.000 1.107 146 L CA 1.181 55.873 54.840 -0.245 0.000 0.783 146 L CB -0.373 41.515 42.059 -0.286 0.000 0.919 146 L HN 0.903 nan 8.230 nan 0.000 0.442 147 G N -1.159 107.303 108.800 -0.564 0.000 2.345 147 G HA2 0.276 4.236 3.960 -0.000 0.000 0.285 147 G HA3 0.276 4.236 3.960 -0.000 0.000 0.285 147 G C -1.823 172.881 174.900 -0.326 0.000 1.297 147 G CA -0.603 44.256 45.100 -0.402 0.000 0.875 147 G HN -0.270 nan 8.290 nan 0.000 0.506 148 V N -0.703 119.183 119.914 -0.047 0.000 2.914 148 V HA 0.825 4.945 4.120 -0.000 0.000 0.314 148 V C -0.389 175.792 176.094 0.146 0.000 1.084 148 V CA -0.714 61.618 62.300 0.053 0.000 0.963 148 V CB 1.921 33.855 31.823 0.184 0.000 1.025 148 V HN 0.971 nan 8.190 nan 0.000 0.432 149 V N 2.120 122.141 119.914 0.178 0.000 2.623 149 V HA 0.891 5.011 4.120 -0.000 0.000 0.304 149 V C -0.101 176.204 176.094 0.351 0.000 1.054 149 V CA -0.371 62.094 62.300 0.276 0.000 0.882 149 V CB 1.608 33.682 31.823 0.418 0.000 1.002 149 V HN 1.102 nan 8.190 nan 0.000 0.424 150 A N 3.712 126.667 122.820 0.226 0.000 2.423 150 A HA 0.851 5.171 4.320 -0.000 0.000 0.304 150 A C 0.597 178.195 177.584 0.023 0.000 1.104 150 A CA -0.646 51.513 52.037 0.204 0.000 0.757 150 A CB 1.260 20.305 19.000 0.075 0.000 1.313 150 A HN 0.714 nan 8.150 nan 0.000 0.423 151 I N -0.427 120.154 120.570 0.018 0.000 2.202 151 I HA -0.047 4.123 4.170 -0.000 0.000 0.242 151 I C 0.509 176.619 176.117 -0.013 0.000 1.091 151 I CA 1.692 62.892 61.300 -0.166 0.000 1.368 151 I CB -0.063 37.862 38.000 -0.125 0.000 1.058 151 I HN 0.587 nan 8.210 nan 0.000 0.410 152 F N -0.515 119.333 119.950 -0.169 0.000 2.613 152 F HA 0.559 5.086 4.527 -0.000 0.000 0.314 152 F C -0.379 175.305 175.800 -0.194 0.000 1.075 152 F CA -0.768 57.126 58.000 -0.176 0.000 0.945 152 F CB 2.066 40.950 39.000 -0.194 0.000 1.310 152 F HN -0.379 nan 8.300 nan 0.000 0.467 153 T N 2.839 116.832 114.554 -0.936 0.000 2.993 153 T HA 0.324 4.674 4.350 -0.000 0.000 0.312 153 T C -0.428 173.715 174.700 -0.927 0.000 1.115 153 T CA -0.201 61.452 62.100 -0.745 0.000 1.027 153 T CB 0.660 69.304 68.868 -0.374 0.000 1.116 153 T HN 0.467 nan 8.240 nan 0.000 0.464 154 Y N 1.976 121.977 120.300 -0.499 0.000 2.583 154 Y HA 0.225 4.775 4.550 0.000 0.000 0.293 154 Y C 1.690 177.366 175.900 -0.374 0.000 1.157 154 Y CA 0.459 58.304 58.100 -0.426 0.000 1.315 154 Y CB -0.332 37.932 38.460 -0.325 0.000 1.021 154 Y HN 0.851 nan 8.280 nan 0.000 0.536 155 E N -1.334 118.775 120.200 -0.151 0.000 3.070 155 E HA -0.233 4.117 4.350 -0.000 0.000 0.285 155 E C -0.623 175.908 176.600 -0.115 0.000 0.972 155 E CA -0.034 56.295 56.400 -0.118 0.000 0.915 155 E CB -1.846 27.811 29.700 -0.073 0.000 1.466 155 E HN 0.119 nan 8.360 nan 0.000 0.432 156 L N 1.635 122.791 121.223 -0.112 0.000 2.540 156 L HA -0.004 4.336 4.340 -0.000 0.000 0.276 156 L C -0.362 176.463 176.870 -0.076 0.000 1.212 156 L CA -0.467 54.297 54.840 -0.126 0.000 0.893 156 L CB 0.044 42.040 42.059 -0.105 0.000 1.138 156 L HN -0.045 nan 8.230 nan 0.000 0.491 157 P HA -0.223 nan 4.420 nan 0.000 0.218 157 P C 1.365 178.652 177.300 -0.023 0.000 1.148 157 P CA 1.295 64.366 63.100 -0.047 0.000 0.822 157 P CB 0.331 31.999 31.700 -0.054 0.000 0.784 158 K N 0.119 120.499 120.400 -0.032 0.000 2.063 158 K HA -0.118 4.201 4.320 -0.000 0.000 0.208 158 K C 2.267 178.880 176.600 0.021 0.000 1.048 158 K CA 1.541 57.819 56.287 -0.015 0.000 0.928 158 K CB -0.572 31.910 32.500 -0.029 0.000 0.713 158 K HN -0.024 nan 8.250 nan 0.000 0.442 159 A N 0.306 123.153 122.820 0.044 0.000 1.877 159 A HA -0.160 4.160 4.320 -0.000 0.000 0.216 159 A C 2.164 179.880 177.584 0.219 0.000 1.186 159 A CA 2.242 54.363 52.037 0.140 0.000 0.620 159 A CB -1.056 18.026 19.000 0.136 0.000 0.822 159 A HN 0.403 nan 8.150 nan 0.000 0.443 160 T N 0.349 114.969 114.554 0.110 0.000 2.759 160 T HA -0.041 4.309 4.350 -0.000 0.000 0.269 160 T C 2.175 176.942 174.700 0.112 0.000 1.042 160 T CA 1.600 63.758 62.100 0.096 0.000 1.140 160 T CB -0.449 68.434 68.868 0.026 0.000 0.864 160 T HN 0.613 nan 8.240 nan 0.000 0.455 161 A N 2.216 125.077 122.820 0.069 0.000 1.841 161 A HA -0.149 4.171 4.320 -0.000 0.000 0.214 161 A C 2.161 179.771 177.584 0.044 0.000 1.195 161 A CA 1.841 53.904 52.037 0.043 0.000 0.611 161 A CB -1.022 17.987 19.000 0.015 0.000 0.835 161 A HN 0.605 nan 8.150 nan 0.000 0.443 162 N N -1.289 117.426 118.700 0.025 0.000 2.060 162 N HA -0.211 4.529 4.740 -0.000 0.000 0.195 162 N C 1.515 176.973 175.510 -0.086 0.000 1.028 162 N CA 1.782 54.800 53.050 -0.054 0.000 0.861 162 N CB -0.341 38.079 38.487 -0.112 0.000 1.029 162 N HN 0.465 nan 8.380 nan 0.000 0.428 163 F N 1.494 121.438 119.950 -0.011 0.000 2.186 163 F HA -0.056 4.471 4.527 -0.000 0.000 0.299 163 F C 2.604 178.403 175.800 -0.001 0.000 1.090 163 F CA 0.909 58.906 58.000 -0.005 0.000 1.307 163 F CB -0.081 38.918 39.000 -0.003 0.000 1.019 163 F HN -0.012 nan 8.300 nan 0.000 0.489 164 E N 0.392 120.698 120.200 0.176 0.000 2.110 164 E HA -0.225 4.125 4.350 -0.000 0.000 0.193 164 E C 2.144 178.778 176.600 0.056 0.000 0.988 164 E CA 1.003 57.463 56.400 0.099 0.000 0.804 164 E CB -0.188 29.553 29.700 0.067 0.000 0.745 164 E HN 0.375 nan 8.360 nan 0.000 0.458 165 K N 0.561 120.979 120.400 0.030 0.000 1.984 165 K HA -0.038 4.282 4.320 -0.000 0.000 0.209 165 K C 1.938 178.535 176.600 -0.005 0.000 1.046 165 K CA 1.332 57.621 56.287 0.004 0.000 0.934 165 K CB -0.212 32.279 32.500 -0.015 0.000 0.717 165 K HN 0.016 nan 8.250 nan 0.000 0.438 166 A N 0.441 123.244 122.820 -0.030 0.000 2.259 166 A HA -0.006 4.314 4.320 -0.000 0.000 0.212 166 A C 0.515 178.099 177.584 0.000 0.000 1.178 166 A CA 1.159 53.171 52.037 -0.042 0.000 0.734 166 A CB -0.518 18.414 19.000 -0.114 0.000 0.774 166 A HN 0.426 nan 8.150 nan 0.000 0.481 167 S N -1.617 114.106 115.700 0.037 0.000 3.628 167 S HA -0.122 4.348 4.470 -0.000 0.000 0.373 167 S C -0.139 174.514 174.600 0.089 0.000 0.968 167 S CA 0.674 58.911 58.200 0.062 0.000 1.215 167 S CB -1.848 61.374 63.200 0.037 0.000 0.912 167 S HN 0.638 nan 8.310 nan 0.000 0.495 168 V N 1.501 121.510 119.914 0.160 0.000 2.448 168 V HA 0.404 4.524 4.120 -0.000 0.000 0.295 168 V C 0.406 176.682 176.094 0.304 0.000 1.025 168 V CA -0.862 61.571 62.300 0.221 0.000 0.859 168 V CB 1.980 33.941 31.823 0.231 0.000 0.988 168 V HN 0.418 nan 8.190 nan 0.000 0.431 169 K N 3.699 124.227 120.400 0.212 0.000 2.298 169 K HA 0.526 4.846 4.320 -0.000 0.000 0.280 169 K C -1.107 175.579 176.600 0.143 0.000 1.032 169 K CA -0.398 56.002 56.287 0.189 0.000 0.958 169 K CB 0.917 33.589 32.500 0.287 0.000 0.978 169 K HN 0.507 nan 8.250 nan 0.000 0.472 170 L N 4.512 125.702 121.223 -0.055 0.000 2.381 170 L HA 0.550 4.890 4.340 -0.000 0.000 0.268 170 L C -1.720 175.083 176.870 -0.112 0.000 0.997 170 L CA -0.597 54.103 54.840 -0.233 0.000 0.818 170 L CB 2.208 43.733 42.059 -0.890 0.000 1.310 170 L HN 0.418 nan 8.230 nan 0.000 0.416 171 V N 2.261 122.153 119.914 -0.036 0.000 2.808 171 V HA 0.736 4.856 4.120 -0.000 0.000 0.308 171 V C -0.364 175.706 176.094 -0.040 0.000 1.099 171 V CA -0.219 62.061 62.300 -0.033 0.000 0.920 171 V CB 2.127 33.959 31.823 0.015 0.000 1.014 171 V HN 0.922 nan 8.190 nan 0.000 0.425 172 T N 1.087 115.589 114.554 -0.086 0.000 2.924 172 T HA 0.692 5.042 4.350 -0.000 0.000 0.291 172 T C 0.658 175.281 174.700 -0.128 0.000 1.045 172 T CA -0.741 61.296 62.100 -0.104 0.000 1.015 172 T CB 1.806 70.601 68.868 -0.121 0.000 1.103 172 T HN 0.326 nan 8.240 nan 0.000 0.496 173 L N 0.518 121.626 121.223 -0.192 0.000 2.270 173 L HA 0.264 4.604 4.340 -0.000 0.000 0.210 173 L C 1.348 178.155 176.870 -0.105 0.000 1.104 173 L CA 0.310 55.023 54.840 -0.210 0.000 0.804 173 L CB -0.106 41.729 42.059 -0.374 0.000 0.937 173 L HN 0.780 nan 8.230 nan 0.000 0.450 174 S N -0.588 115.092 115.700 -0.033 0.000 2.596 174 S HA 0.502 4.972 4.470 -0.000 0.000 0.270 174 S C -1.602 173.081 174.600 0.139 0.000 1.155 174 S CA -0.888 57.353 58.200 0.069 0.000 0.827 174 S CB 1.691 64.951 63.200 0.100 0.000 1.130 174 S HN 0.373 nan 8.310 nan 0.000 0.467 175 N N 0.808 119.604 118.700 0.160 0.000 2.774 175 N HA 0.234 4.974 4.740 -0.000 0.000 0.264 175 N C 0.049 175.662 175.510 0.171 0.000 1.415 175 N CA -0.636 52.403 53.050 -0.017 0.000 0.815 175 N CB 0.582 39.040 38.487 -0.049 0.000 1.514 175 N HN 0.598 nan 8.380 nan 0.000 0.523 176 Y N 1.386 121.569 120.300 -0.195 0.000 2.128 176 Y HA -0.201 4.349 4.550 -0.000 0.000 0.284 176 Y C 2.477 178.452 175.900 0.126 0.000 1.154 176 Y CA 2.454 60.598 58.100 0.072 0.000 1.149 176 Y CB -0.299 38.170 38.460 0.015 0.000 0.976 176 Y HN 0.618 nan 8.280 nan 0.000 0.505 177 S N 0.057 115.853 115.700 0.160 0.000 2.353 177 S HA -0.212 4.258 4.470 -0.000 0.000 0.222 177 S C 1.873 176.479 174.600 0.011 0.000 1.035 177 S CA 1.463 59.703 58.200 0.067 0.000 1.025 177 S CB -0.348 62.901 63.200 0.081 0.000 0.902 177 S HN 0.463 nan 8.310 nan 0.000 0.440 178 E N 1.055 121.277 120.200 0.037 0.000 2.077 178 E HA -0.079 4.271 4.350 -0.000 0.000 0.193 178 E C 2.110 178.714 176.600 0.007 0.000 0.989 178 E CA 0.671 57.084 56.400 0.023 0.000 0.800 178 E CB -0.490 29.231 29.700 0.034 0.000 0.746 178 E HN 0.455 nan 8.360 nan 0.000 0.452 179 L N 1.206 122.450 121.223 0.035 0.000 2.046 179 L HA -0.139 4.201 4.340 -0.000 0.000 0.208 179 L C 2.437 179.250 176.870 -0.096 0.000 1.077 179 L CA 1.255 56.080 54.840 -0.024 0.000 0.747 179 L CB -0.266 41.809 42.059 0.027 0.000 0.896 179 L HN 0.158 nan 8.230 nan 0.000 0.432 180 I N -2.691 117.782 120.570 -0.162 0.000 2.439 180 I HA -0.216 3.954 4.170 -0.000 0.000 0.251 180 I C 2.491 178.566 176.117 -0.070 0.000 1.139 180 I CA 1.469 62.667 61.300 -0.170 0.000 1.438 180 I CB -0.691 37.135 38.000 -0.290 0.000 1.085 180 I HN 0.224 nan 8.210 nan 0.000 0.427 181 K N 1.790 122.162 120.400 -0.047 0.000 2.026 181 K HA -0.114 4.206 4.320 -0.000 0.000 0.208 181 K C 2.058 178.658 176.600 0.001 0.000 1.048 181 K CA 2.010 58.290 56.287 -0.012 0.000 0.929 181 K CB -0.100 32.398 32.500 -0.004 0.000 0.713 181 K HN 0.276 nan 8.250 nan 0.000 0.439 182 V N 1.361 121.272 119.914 -0.004 0.000 2.407 182 V HA -0.223 3.897 4.120 -0.000 0.000 0.248 182 V C 2.449 178.577 176.094 0.057 0.000 1.055 182 V CA 1.869 64.179 62.300 0.015 0.000 1.049 182 V CB -0.649 31.170 31.823 -0.007 0.000 0.662 182 V HN 0.522 nan 8.190 nan 0.000 0.455 183 A N 0.120 122.959 122.820 0.032 0.000 1.933 183 A HA -0.265 4.055 4.320 -0.000 0.000 0.218 183 A C 2.225 179.898 177.584 0.148 0.000 1.175 183 A CA 2.307 54.411 52.037 0.111 0.000 0.628 183 A CB -0.443 18.563 19.000 0.011 0.000 0.814 183 A HN 0.471 nan 8.150 nan 0.000 0.444 184 K N -0.026 120.414 120.400 0.068 0.000 2.001 184 K HA -0.039 4.281 4.320 -0.000 0.000 0.208 184 K C 1.715 178.341 176.600 0.044 0.000 1.048 184 K CA 1.862 58.179 56.287 0.050 0.000 0.932 184 K CB -0.875 31.641 32.500 0.028 0.000 0.715 184 K HN 0.165 nan 8.250 nan 0.000 0.437 185 V N 1.579 121.518 119.914 0.042 0.000 2.282 185 V HA -0.251 3.869 4.120 -0.000 0.000 0.249 185 V C 2.224 178.336 176.094 0.029 0.000 1.057 185 V CA 1.989 64.307 62.300 0.030 0.000 1.032 185 V CB -0.549 31.290 31.823 0.028 0.000 0.645 185 V HN 0.432 nan 8.190 nan 0.000 0.447 186 Q N -0.298 119.544 119.800 0.070 0.000 2.482 186 Q HA 0.086 4.426 4.340 -0.000 0.000 0.209 186 Q C 1.693 177.633 176.000 -0.099 0.000 0.961 186 Q CA 0.874 56.706 55.803 0.048 0.000 0.945 186 Q CB 0.169 29.045 28.738 0.229 0.000 1.012 186 Q HN 0.848 nan 8.270 nan 0.000 0.515 187 G N 0.490 109.261 108.800 -0.049 0.000 2.160 187 G HA2 -0.303 3.657 3.960 -0.000 0.000 0.244 187 G HA3 -0.303 3.657 3.960 -0.000 0.000 0.244 187 G C 0.270 175.064 174.900 -0.176 0.000 1.022 187 G CA 0.345 45.376 45.100 -0.115 0.000 0.741 187 G HN 0.389 nan 8.290 nan 0.000 0.508 188 Y N -0.111 120.185 120.300 -0.008 0.000 2.397 188 Y HA 0.380 4.930 4.550 -0.000 0.000 0.292 188 Y C 1.912 177.800 175.900 -0.021 0.000 1.115 188 Y CA 1.272 59.368 58.100 -0.007 0.000 1.208 188 Y CB 0.314 38.769 38.460 -0.008 0.000 1.046 188 Y HN 0.643 nan 8.280 nan 0.000 0.552 189 I N -2.102 118.541 120.570 0.122 0.000 2.969 189 I HA 0.510 4.680 4.170 -0.000 0.000 0.307 189 I C -1.321 174.818 176.117 0.035 0.000 1.149 189 I CA -1.409 59.926 61.300 0.058 0.000 1.008 189 I CB 2.404 40.432 38.000 0.047 0.000 1.232 189 I HN -0.106 nan 8.210 nan 0.000 0.435 190 D N 3.418 123.832 120.400 0.024 0.000 2.478 190 D HA 0.548 5.188 4.640 -0.000 0.000 0.263 190 D C 1.190 177.504 176.300 0.025 0.000 1.153 190 D CA -0.275 53.736 54.000 0.018 0.000 1.038 190 D CB 1.289 42.096 40.800 0.011 0.000 1.120 190 D HN 0.706 nan 8.370 nan 0.000 0.564 191 A N -0.027 122.806 122.820 0.021 0.000 1.958 191 A HA -0.262 4.058 4.320 -0.000 0.000 0.221 191 A C 1.675 179.280 177.584 0.035 0.000 1.178 191 A CA 1.979 54.032 52.037 0.026 0.000 0.642 191 A CB -0.858 18.154 19.000 0.020 0.000 0.816 191 A HN 0.646 nan 8.150 nan 0.000 0.453 192 D N -0.757 119.663 120.400 0.034 0.000 2.103 192 D HA -0.063 4.577 4.640 -0.000 0.000 0.199 192 D C 2.184 178.524 176.300 0.066 0.000 0.978 192 D CA 1.392 55.418 54.000 0.044 0.000 0.829 192 D CB -0.634 40.185 40.800 0.031 0.000 0.981 192 D HN 0.443 nan 8.370 nan 0.000 0.464 193 G N 1.499 110.335 108.800 0.059 0.000 2.440 193 G HA2 -0.245 3.715 3.960 -0.000 0.000 0.218 193 G HA3 -0.245 3.715 3.960 -0.000 0.000 0.218 193 G C 1.640 176.590 174.900 0.083 0.000 1.154 193 G CA 0.663 45.808 45.100 0.075 0.000 0.767 193 G HN 0.195 nan 8.290 nan 0.000 0.552 194 L N 1.631 122.889 121.223 0.059 0.000 1.956 194 L HA -0.151 4.189 4.340 -0.000 0.000 0.216 194 L C 3.232 180.154 176.870 0.086 0.000 1.073 194 L CA 3.194 58.066 54.840 0.053 0.000 0.762 194 L CB -1.331 40.751 42.059 0.038 0.000 0.889 194 L HN 0.389 nan 8.230 nan 0.000 0.433 195 T N -2.124 112.483 114.554 0.089 0.000 2.803 195 T HA -0.241 4.109 4.350 -0.000 0.000 0.269 195 T C 2.074 176.873 174.700 0.165 0.000 1.052 195 T CA 1.785 63.950 62.100 0.109 0.000 1.136 195 T CB -0.850 68.069 68.868 0.086 0.000 0.864 195 T HN 0.380 nan 8.240 nan 0.000 0.467 196 L N 0.053 121.393 121.223 0.195 0.000 2.046 196 L HA 0.040 4.380 4.340 -0.000 0.000 0.208 196 L C 2.704 179.788 176.870 0.357 0.000 1.077 196 L CA 1.120 56.160 54.840 0.333 0.000 0.747 196 L CB -0.498 41.779 42.059 0.363 0.000 0.896 196 L HN 0.261 nan 8.230 nan 0.000 0.432 197 L N -0.690 120.668 121.223 0.226 0.000 2.141 197 L HA -0.198 4.142 4.340 -0.000 0.000 0.209 197 L C 2.547 179.629 176.870 0.354 0.000 1.094 197 L CA 1.154 56.135 54.840 0.235 0.000 0.763 197 L CB -0.376 41.750 42.059 0.113 0.000 0.908 197 L HN 0.218 nan 8.230 nan 0.000 0.437 198 K N 0.160 120.715 120.400 0.258 0.000 2.057 198 K HA -0.144 4.176 4.320 -0.000 0.000 0.206 198 K C 2.122 178.845 176.600 0.205 0.000 1.050 198 K CA 1.112 57.539 56.287 0.234 0.000 0.935 198 K CB -0.004 32.588 32.500 0.154 0.000 0.715 198 K HN 0.229 nan 8.250 nan 0.000 0.439 199 K N 0.127 120.667 120.400 0.234 0.000 2.097 199 K HA -0.155 4.165 4.320 -0.000 0.000 0.206 199 K C 1.992 178.740 176.600 0.246 0.000 1.049 199 K CA 1.193 57.625 56.287 0.241 0.000 0.933 199 K CB -0.224 32.467 32.500 0.318 0.000 0.717 199 K HN 0.069 nan 8.250 nan 0.000 0.442 200 F N 2.668 122.661 119.950 0.071 0.000 2.171 200 F HA -0.192 4.335 4.527 -0.000 0.000 0.300 200 F C 2.281 177.953 175.800 -0.213 0.000 1.090 200 F CA 1.491 59.367 58.000 -0.207 0.000 1.293 200 F CB -0.082 38.564 39.000 -0.590 0.000 1.013 200 F HN -0.129 nan 8.300 nan 0.000 0.486 201 K N 0.118 120.389 120.400 -0.214 0.000 2.057 201 K HA -0.161 4.159 4.320 -0.000 0.000 0.206 201 K C 1.864 178.311 176.600 -0.254 0.000 1.050 201 K CA 1.613 57.679 56.287 -0.368 0.000 0.935 201 K CB -0.156 32.239 32.500 -0.175 0.000 0.715 201 K HN 0.209 nan 8.250 nan 0.000 0.439 202 E N 0.438 120.573 120.200 -0.108 0.000 2.150 202 E HA -0.116 4.234 4.350 -0.000 0.000 0.193 202 E C 0.153 176.701 176.600 -0.088 0.000 0.985 202 E CA 0.780 57.142 56.400 -0.064 0.000 0.814 202 E CB -0.172 29.532 29.700 0.007 0.000 0.752 202 E HN 0.224 nan 8.360 nan 0.000 0.466 203 N N -0.075 118.562 118.700 -0.106 0.000 2.648 203 N HA -0.011 4.729 4.740 -0.000 0.000 0.272 203 N C 0.129 175.573 175.510 -0.110 0.000 1.118 203 N CA -0.081 52.914 53.050 -0.090 0.000 0.973 203 N CB 1.011 39.505 38.487 0.011 0.000 1.565 203 N HN -0.293 nan 8.380 nan 0.000 0.542 204 Q N 1.464 121.096 119.800 -0.278 0.000 2.437 204 Q HA -0.025 4.314 4.340 -0.000 0.000 0.210 204 Q C 0.262 176.407 176.000 0.241 0.000 0.972 204 Q CA 1.160 56.771 55.803 -0.319 0.000 0.903 204 Q CB 0.365 28.849 28.738 -0.422 0.000 0.967 204 Q HN 0.740 nan 8.270 nan 0.000 0.486 205 E N 0.761 121.078 120.200 0.194 0.000 2.099 205 E HA -0.032 4.318 4.350 -0.000 0.000 0.191 205 E C 0.956 177.699 176.600 0.238 0.000 0.962 205 E CA 1.305 57.842 56.400 0.228 0.000 0.826 205 E CB 0.349 30.113 29.700 0.108 0.000 0.788 205 E HN 0.392 nan 8.360 nan 0.000 0.461 206 T N -0.616 114.054 114.554 0.194 0.000 3.260 206 T HA 0.063 4.413 4.350 -0.000 0.000 0.254 206 T C 1.151 175.945 174.700 0.158 0.000 0.951 206 T CA -0.767 61.401 62.100 0.113 0.000 0.918 206 T CB -0.662 68.246 68.868 0.067 0.000 1.098 206 T HN 0.318 nan 8.240 nan 0.000 0.563 207 W N 0.736 122.095 121.300 0.098 0.000 2.476 207 W HA 0.213 4.873 4.660 0.000 0.000 0.281 207 W C 0.292 176.861 176.519 0.085 0.000 1.230 207 W CA -0.351 57.066 57.345 0.119 0.000 1.287 207 W CB -0.732 28.869 29.460 0.235 0.000 1.108 207 W HN 0.338 nan 8.180 nan 0.000 0.567 208 Q N 0.000 119.377 119.800 -0.705 0.000 2.315 208 Q HA 0.000 4.340 4.340 -0.000 0.000 0.214 208 Q CA 0.000 55.403 55.803 -0.666 0.000 1.022 208 Q CB 0.000 28.167 28.738 -0.951 0.000 1.108 208 Q HN 0.000 nan 8.270 nan 0.000 0.481