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 1yb4_1_A DATA FIRST_RESID 2 DATA SEQUENCE KLGFIGLGIX GSPXAINLAR AGHQLHVTTI GPVADELLSL GAVNVETARQ DATA SEQUENCE VTEFADIIFI XVPDTPQVED VLFGEHGCAK TSLQGKTIVD XSSISPIETK DATA SEQUENCE RFAQRVNEXG ADYLDAPVSG GEIGAREGTL SIXVGGEQKV FDRVKPLFDI DATA SEQUENCE LGKNITLVGG NGDGQTCKVA NQIIVALNIE AVSEALVFAS KAGADPVRVR DATA SEQUENCE QALXGGFASS RILEVHGERX INRTFEPGFK IALHQKDLNL ALQSAKALAL DATA SEQUENCE NLPNTATCQE LFNTCAANGG SQLDHSAXVQ ALELXANHKL 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 K HA 0.000 nan 4.320 nan 0.000 0.191 2 K C 0.000 176.683 176.600 0.138 0.000 0.988 2 K CA 0.000 56.370 56.287 0.139 0.000 0.838 2 K CB 0.000 32.587 32.500 0.144 0.000 1.064 3 L N 1.237 122.559 121.223 0.164 0.000 2.304 3 L HA 0.904 5.244 4.340 0.001 0.000 0.268 3 L C 0.249 177.272 176.870 0.256 0.000 1.010 3 L CA -1.260 53.697 54.840 0.194 0.000 0.813 3 L CB 1.977 44.174 42.059 0.230 0.000 1.315 3 L HN 0.879 nan 8.230 nan 0.000 0.445 4 G N -0.028 108.940 108.800 0.280 0.000 2.682 4 G HA2 0.644 4.604 3.960 0.001 0.000 0.300 4 G HA3 0.644 4.604 3.960 0.001 0.000 0.300 4 G C -2.148 172.950 174.900 0.330 0.000 1.391 4 G CA -0.221 45.054 45.100 0.292 0.000 0.990 4 G HN 0.269 nan 8.290 nan 0.000 0.501 5 F N 2.203 122.261 119.950 0.179 0.000 2.499 5 F HA 0.491 5.018 4.527 0.000 0.000 0.333 5 F C 0.879 176.746 175.800 0.111 0.000 1.138 5 F CA -0.894 57.201 58.000 0.158 0.000 0.945 5 F CB 1.942 40.996 39.000 0.091 0.000 1.181 5 F HN 0.326 nan 8.300 nan 0.000 0.435 6 I N 3.739 124.344 120.570 0.060 0.000 3.956 6 I HA 0.252 4.423 4.170 0.001 0.000 0.333 6 I C 0.721 176.903 176.117 0.109 0.000 1.302 6 I CA 0.145 61.491 61.300 0.077 0.000 1.122 6 I CB -0.016 37.979 38.000 -0.008 0.000 1.013 6 I HN 0.610 nan 8.210 nan 0.000 0.405 7 G N 1.630 110.551 108.800 0.203 0.000 2.719 7 G HA2 0.625 4.585 3.960 0.001 0.000 0.284 7 G HA3 0.625 4.585 3.960 0.001 0.000 0.284 7 G C -0.854 174.249 174.900 0.338 0.000 1.488 7 G CA -0.296 44.929 45.100 0.208 0.000 1.139 7 G HN -0.077 nan 8.290 nan 0.000 0.552 8 L N 1.418 122.762 121.223 0.203 0.000 2.693 8 L HA 0.955 5.295 4.340 0.001 0.000 0.253 8 L C 1.159 178.081 176.870 0.087 0.000 1.155 8 L CA -0.268 54.650 54.840 0.129 0.000 1.026 8 L CB 1.300 43.393 42.059 0.057 0.000 1.817 8 L HN 0.989 nan 8.230 nan 0.000 0.556 9 G N -0.696 108.127 108.800 0.039 0.000 2.498 9 G HA2 -0.079 3.881 3.960 0.001 0.000 0.651 9 G HA3 -0.079 3.881 3.960 0.001 0.000 0.651 9 G C -0.610 174.304 174.900 0.023 0.000 1.284 9 G CA -0.631 44.487 45.100 0.030 0.000 0.950 9 G HN 0.507 nan 8.290 nan 0.000 0.511 13 S N 1.281 116.932 115.700 -0.081 0.000 2.343 13 S HA 0.116 4.586 4.470 0.001 0.000 0.219 13 S C -0.515 173.965 174.600 -0.200 0.000 1.033 13 S CA 1.538 59.642 58.200 -0.159 0.000 1.014 13 S CB -0.650 62.504 63.200 -0.077 0.000 0.915 13 S HN 0.416 nan 8.310 nan 0.000 0.435 17 I N 1.216 121.608 120.570 -0.296 0.000 2.264 17 I HA -0.270 3.901 4.170 0.001 0.000 0.248 17 I C 2.108 178.144 176.117 -0.134 0.000 1.111 17 I CA 1.997 63.191 61.300 -0.175 0.000 1.382 17 I CB -0.325 37.593 38.000 -0.135 0.000 1.060 17 I HN 0.454 nan 8.210 nan 0.000 0.418 18 N N 0.620 119.236 118.700 -0.140 0.000 2.216 18 N HA -0.058 4.682 4.740 0.001 0.000 0.183 18 N C 1.852 177.320 175.510 -0.069 0.000 1.017 18 N CA 0.910 53.906 53.050 -0.090 0.000 0.861 18 N CB -0.071 38.370 38.487 -0.077 0.000 0.986 18 N HN 0.236 nan 8.380 nan 0.000 0.428 19 L N -0.280 120.879 121.223 -0.108 0.000 2.056 19 L HA -0.029 4.312 4.340 0.001 0.000 0.207 19 L C 2.269 179.164 176.870 0.041 0.000 1.078 19 L CA 0.987 55.801 54.840 -0.042 0.000 0.749 19 L CB -0.462 41.511 42.059 -0.143 0.000 0.901 19 L HN 0.175 nan 8.230 nan 0.000 0.433 20 A N 0.124 122.921 122.820 -0.038 0.000 1.930 20 A HA -0.230 4.090 4.320 0.001 0.000 0.217 20 A C 2.341 179.903 177.584 -0.037 0.000 1.175 20 A CA 1.557 53.574 52.037 -0.033 0.000 0.627 20 A CB -0.478 18.476 19.000 -0.077 0.000 0.815 20 A HN 0.280 nan 8.150 nan 0.000 0.443 21 R N -0.225 120.248 120.500 -0.044 0.000 2.237 21 R HA 0.043 4.383 4.340 0.001 0.000 0.219 21 R C 1.602 177.878 176.300 -0.039 0.000 1.080 21 R CA 1.152 57.226 56.100 -0.044 0.000 0.995 21 R CB -0.344 29.929 30.300 -0.044 0.000 0.875 21 R HN 0.408 nan 8.270 nan 0.000 0.462 22 A N -1.231 121.578 122.820 -0.018 0.000 2.275 22 A HA 0.349 4.670 4.320 0.001 0.000 0.212 22 A C 1.328 178.813 177.584 -0.166 0.000 1.201 22 A CA 0.468 52.481 52.037 -0.039 0.000 0.843 22 A CB -0.066 18.968 19.000 0.057 0.000 0.873 22 A HN 0.463 nan 8.150 nan 0.000 0.492 23 G N -1.388 107.320 108.800 -0.153 0.000 2.213 23 G HA2 -0.189 3.771 3.960 0.001 0.000 0.226 23 G HA3 -0.189 3.771 3.960 0.001 0.000 0.226 23 G C 0.172 174.927 174.900 -0.242 0.000 0.992 23 G CA 0.089 45.064 45.100 -0.208 0.000 0.632 23 G HN 0.618 nan 8.290 nan 0.000 0.511 24 H N 0.376 119.426 119.070 -0.034 0.000 2.690 24 H HA 0.458 5.015 4.556 0.000 0.000 0.365 24 H C 0.368 175.671 175.328 -0.040 0.000 1.142 24 H CA 0.466 56.499 56.048 -0.024 0.000 1.417 24 H CB 1.170 30.927 29.762 -0.009 0.000 1.446 24 H HN 0.274 nan 8.280 nan 0.000 0.599 25 Q N 1.844 121.697 119.800 0.089 0.000 2.340 25 Q HA 0.305 4.645 4.340 0.001 0.000 0.259 25 Q C -1.361 174.634 176.000 -0.009 0.000 0.964 25 Q CA -0.616 55.177 55.803 -0.016 0.000 0.900 25 Q CB 0.433 29.143 28.738 -0.046 0.000 1.228 25 Q HN 0.313 nan 8.270 nan 0.000 0.449 26 L N 3.496 124.675 121.223 -0.073 0.000 2.329 26 L HA 0.409 4.749 4.340 0.001 0.000 0.279 26 L C -0.693 176.088 176.870 -0.147 0.000 1.014 26 L CA -0.342 54.486 54.840 -0.019 0.000 0.814 26 L CB 1.703 43.782 42.059 0.032 0.000 1.257 26 L HN 0.644 nan 8.230 nan 0.000 0.424 27 H N 3.199 122.300 119.070 0.051 0.000 2.623 27 H HA 0.511 5.068 4.556 0.001 0.000 0.299 27 H C -0.309 175.102 175.328 0.139 0.000 1.052 27 H CA -0.285 55.772 56.048 0.015 0.000 1.231 27 H CB 1.612 31.380 29.762 0.010 0.000 1.389 27 H HN 0.462 nan 8.280 nan 0.000 0.469 28 V N 1.727 121.749 119.914 0.180 0.000 3.211 28 V HA 0.836 4.956 4.120 0.001 0.000 0.319 28 V C 0.197 176.392 176.094 0.169 0.000 1.096 28 V CA -0.523 61.893 62.300 0.193 0.000 1.029 28 V CB 2.169 34.059 31.823 0.113 0.000 1.137 28 V HN 0.698 nan 8.190 nan 0.000 0.453 29 T N -0.090 114.559 114.554 0.158 0.000 2.907 29 T HA 0.571 4.922 4.350 0.001 0.000 0.344 29 T C -0.907 173.858 174.700 0.108 0.000 1.675 29 T CA 0.494 62.664 62.100 0.116 0.000 1.076 29 T CB 1.314 70.249 68.868 0.111 0.000 1.483 29 T HN 1.842 nan 8.240 nan 0.000 0.487 30 T N 1.260 115.860 114.554 0.075 0.000 2.726 30 T HA 0.365 4.716 4.350 0.001 0.000 0.314 30 T C 0.863 175.590 174.700 0.046 0.000 1.836 30 T CA 0.162 62.302 62.100 0.068 0.000 0.999 30 T CB 0.333 69.247 68.868 0.077 0.000 1.800 30 T HN 0.881 nan 8.240 nan 0.000 0.507 31 I N 1.178 121.772 120.570 0.041 0.000 2.202 31 I HA 0.411 4.582 4.170 0.001 0.000 0.242 31 I C 1.453 177.585 176.117 0.024 0.000 1.091 31 I CA 1.260 62.578 61.300 0.030 0.000 1.368 31 I CB -1.078 36.940 38.000 0.030 0.000 1.058 31 I HN 0.621 nan 8.210 nan 0.000 0.410 32 G N 1.572 110.387 108.800 0.024 0.000 2.570 32 G HA2 0.461 4.421 3.960 0.001 0.000 0.276 32 G HA3 0.461 4.421 3.960 0.001 0.000 0.276 32 G C -2.364 172.544 174.900 0.014 0.000 1.346 32 G CA -0.752 44.358 45.100 0.017 0.000 1.034 32 G HN 0.342 nan 8.290 nan 0.000 0.512 33 P HA 0.240 nan 4.420 nan 0.000 0.287 33 P C -0.225 177.074 177.300 -0.002 0.000 1.281 33 P CA -0.317 62.784 63.100 0.002 0.000 0.781 33 P CB 1.433 33.132 31.700 -0.001 0.000 0.903 34 V N 3.686 123.599 119.914 -0.003 0.000 2.540 34 V HA 0.085 4.205 4.120 0.001 0.000 0.297 34 V C 1.347 177.427 176.094 -0.023 0.000 1.024 34 V CA -0.098 62.195 62.300 -0.012 0.000 1.105 34 V CB -0.172 31.644 31.823 -0.012 0.000 0.938 34 V HN 0.759 nan 8.190 nan 0.000 0.482 35 A N 3.747 126.548 122.820 -0.031 0.000 2.561 35 A HA 0.043 4.364 4.320 0.001 0.000 0.234 35 A C 1.396 178.957 177.584 -0.039 0.000 1.055 35 A CA 0.476 52.491 52.037 -0.035 0.000 0.756 35 A CB -0.137 18.836 19.000 -0.045 0.000 0.986 35 A HN 1.132 nan 8.150 nan 0.000 0.505 36 D N 1.346 121.726 120.400 -0.034 0.000 2.104 36 D HA -0.278 4.362 4.640 0.001 0.000 0.194 36 D C 1.484 177.758 176.300 -0.043 0.000 0.994 36 D CA 1.830 55.810 54.000 -0.035 0.000 0.830 36 D CB -0.179 40.604 40.800 -0.029 0.000 0.959 36 D HN 0.797 nan 8.370 nan 0.000 0.452 37 E N -0.218 119.955 120.200 -0.045 0.000 2.108 37 E HA -0.259 4.091 4.350 0.001 0.000 0.203 37 E C 2.309 178.871 176.600 -0.062 0.000 1.022 37 E CA 1.975 58.345 56.400 -0.051 0.000 0.823 37 E CB -0.370 29.299 29.700 -0.052 0.000 0.744 37 E HN 0.685 nan 8.360 nan 0.000 0.456 38 L N -1.693 119.486 121.223 -0.073 0.000 2.341 38 L HA 0.079 4.420 4.340 0.001 0.000 0.214 38 L C 2.243 179.066 176.870 -0.077 0.000 1.115 38 L CA 0.502 55.290 54.840 -0.087 0.000 0.820 38 L CB -0.270 41.720 42.059 -0.115 0.000 0.944 38 L HN 0.092 nan 8.230 nan 0.000 0.452 39 L N 1.010 122.194 121.223 -0.064 0.000 2.005 39 L HA -0.109 4.231 4.340 0.001 0.000 0.207 39 L C 2.379 179.213 176.870 -0.060 0.000 1.072 39 L CA 1.562 56.367 54.840 -0.060 0.000 0.744 39 L CB -0.374 41.657 42.059 -0.045 0.000 0.895 39 L HN 0.544 nan 8.230 nan 0.000 0.433 40 S N -0.724 114.944 115.700 -0.053 0.000 2.967 40 S HA 0.067 4.537 4.470 0.001 0.000 0.254 40 S C 0.646 175.214 174.600 -0.054 0.000 1.089 40 S CA -0.025 58.145 58.200 -0.049 0.000 1.183 40 S CB 0.129 63.305 63.200 -0.041 0.000 0.848 40 S HN 0.286 nan 8.310 nan 0.000 0.477 41 L N -0.663 120.522 121.223 -0.064 0.000 3.515 41 L HA 0.535 4.875 4.340 0.001 0.000 0.322 41 L C 1.200 178.025 176.870 -0.074 0.000 1.225 41 L CA 0.935 55.736 54.840 -0.065 0.000 1.104 41 L CB 0.482 42.501 42.059 -0.068 0.000 1.506 41 L HN 0.518 nan 8.230 nan 0.000 0.624 42 G N -0.453 108.296 108.800 -0.084 0.000 2.481 42 G HA2 -0.103 3.858 3.960 0.001 0.000 0.200 42 G HA3 -0.103 3.858 3.960 0.001 0.000 0.200 42 G C 0.593 175.407 174.900 -0.143 0.000 1.012 42 G CA -0.005 45.032 45.100 -0.105 0.000 0.676 42 G HN 0.721 nan 8.290 nan 0.000 0.488 43 A N 0.578 123.322 122.820 -0.128 0.000 2.567 43 A HA 0.506 4.826 4.320 0.001 0.000 0.240 43 A C 0.497 177.984 177.584 -0.161 0.000 1.053 43 A CA 0.963 52.913 52.037 -0.145 0.000 0.755 43 A CB 0.462 19.400 19.000 -0.102 0.000 0.978 43 A HN 1.191 nan 8.150 nan 0.000 0.507 44 V N 4.385 124.157 119.914 -0.237 0.000 2.311 44 V HA 0.130 4.250 4.120 0.001 0.000 0.275 44 V C 0.917 176.976 176.094 -0.057 0.000 1.022 44 V CA -0.459 61.725 62.300 -0.193 0.000 0.830 44 V CB 0.704 32.308 31.823 -0.365 0.000 1.012 44 V HN 0.980 nan 8.190 nan 0.000 0.452 45 N N 4.163 122.851 118.700 -0.019 0.000 3.027 45 N HA 0.042 4.783 4.740 0.001 0.000 0.309 45 N C 0.320 175.868 175.510 0.064 0.000 1.222 45 N CA -0.508 52.559 53.050 0.028 0.000 1.187 45 N CB 0.475 38.969 38.487 0.011 0.000 1.458 45 N HN 0.716 nan 8.380 nan 0.000 0.535 46 V N 0.744 120.733 119.914 0.125 0.000 2.475 46 V HA -0.023 4.097 4.120 0.001 0.000 0.292 46 V C 1.212 177.378 176.094 0.120 0.000 1.003 46 V CA -0.191 62.212 62.300 0.173 0.000 1.120 46 V CB 0.693 32.739 31.823 0.371 0.000 0.937 46 V HN 0.444 nan 8.190 nan 0.000 0.476 47 E N 3.448 123.692 120.200 0.074 0.000 2.312 47 E HA -0.158 4.192 4.350 0.001 0.000 0.209 47 E C 0.901 177.507 176.600 0.010 0.000 1.047 47 E CA 2.261 58.680 56.400 0.031 0.000 0.840 47 E CB -0.128 29.577 29.700 0.009 0.000 0.738 47 E HN 1.060 nan 8.360 nan 0.000 0.478 48 T N -3.452 111.114 114.554 0.019 0.000 2.681 48 T HA 0.591 4.941 4.350 0.001 0.000 0.296 48 T C 0.677 175.391 174.700 0.024 0.000 1.157 48 T CA -0.385 61.707 62.100 -0.013 0.000 1.025 48 T CB 1.022 69.812 68.868 -0.129 0.000 1.441 48 T HN -0.074 nan 8.240 nan 0.000 0.504 49 A N 0.711 123.540 122.820 0.015 0.000 1.832 49 A HA -0.035 4.285 4.320 0.001 0.000 0.214 49 A C 2.110 179.686 177.584 -0.013 0.000 1.200 49 A CA 2.113 54.162 52.037 0.021 0.000 0.610 49 A CB -0.817 18.198 19.000 0.026 0.000 0.842 49 A HN 0.789 nan 8.150 nan 0.000 0.444 50 R N -0.287 120.205 120.500 -0.013 0.000 2.154 50 R HA -0.261 4.080 4.340 0.001 0.000 0.248 50 R C 2.172 178.381 176.300 -0.151 0.000 1.155 50 R CA 2.106 58.170 56.100 -0.061 0.000 0.979 50 R CB -0.332 29.953 30.300 -0.026 0.000 0.869 50 R HN 0.721 nan 8.270 nan 0.000 0.452 51 Q N -0.422 119.287 119.800 -0.151 0.000 2.079 51 Q HA -0.095 4.245 4.340 0.001 0.000 0.200 51 Q C 2.188 177.890 176.000 -0.496 0.000 0.974 51 Q CA 1.646 57.242 55.803 -0.345 0.000 0.840 51 Q CB 0.102 28.794 28.738 -0.077 0.000 0.898 51 Q HN 0.188 nan 8.270 nan 0.000 0.430 52 V N 0.843 120.744 119.914 -0.021 0.000 2.324 52 V HA -0.304 3.816 4.120 0.001 0.000 0.250 52 V C 2.119 178.203 176.094 -0.016 0.000 1.060 52 V CA 2.277 64.686 62.300 0.181 0.000 1.042 52 V CB -0.977 30.951 31.823 0.175 0.000 0.650 52 V HN 0.498 nan 8.190 nan 0.000 0.450 53 T N -0.585 113.895 114.554 -0.123 0.000 2.881 53 T HA -0.168 4.183 4.350 0.001 0.000 0.270 53 T C 1.626 176.201 174.700 -0.209 0.000 1.068 53 T CA 1.430 63.449 62.100 -0.135 0.000 1.131 53 T CB -0.206 68.586 68.868 -0.127 0.000 0.871 53 T HN 0.656 nan 8.240 nan 0.000 0.479 54 E N 1.370 121.318 120.200 -0.419 0.000 2.008 54 E HA -0.039 4.311 4.350 0.001 0.000 0.191 54 E C 0.494 176.875 176.600 -0.364 0.000 0.986 54 E CA 0.810 56.931 56.400 -0.465 0.000 0.807 54 E CB -0.256 29.044 29.700 -0.667 0.000 0.766 54 E HN 0.685 nan 8.360 nan 0.000 0.450 55 F N 0.477 120.323 119.950 -0.174 0.000 2.660 55 F HA 0.663 5.190 4.527 0.000 0.000 0.342 55 F C -0.190 175.577 175.800 -0.056 0.000 1.195 55 F CA -1.514 56.382 58.000 -0.174 0.000 1.300 55 F CB -0.237 38.516 39.000 -0.412 0.000 1.616 55 F HN -0.127 nan 8.300 nan 0.000 0.592 56 A N 0.283 123.197 122.820 0.157 0.000 2.560 56 A HA 0.447 4.767 4.320 0.001 0.000 0.300 56 A C -0.162 177.446 177.584 0.041 0.000 1.062 56 A CA -0.758 51.365 52.037 0.143 0.000 0.767 56 A CB 0.695 19.806 19.000 0.186 0.000 1.288 56 A HN 0.203 nan 8.150 nan 0.000 0.396 57 D N 0.808 121.224 120.400 0.026 0.000 2.301 57 D HA 0.168 4.808 4.640 0.001 0.000 0.206 57 D C 0.293 176.547 176.300 -0.076 0.000 0.979 57 D CA 1.248 55.236 54.000 -0.021 0.000 0.874 57 D CB 0.463 41.257 40.800 -0.010 0.000 0.968 57 D HN 0.563 nan 8.370 nan 0.000 0.510 58 I N 1.505 122.019 120.570 -0.094 0.000 2.389 58 I HA 0.247 4.418 4.170 0.001 0.000 0.288 58 I C -0.928 175.035 176.117 -0.257 0.000 0.999 58 I CA -0.752 60.409 61.300 -0.232 0.000 1.129 58 I CB 1.932 39.770 38.000 -0.269 0.000 1.288 58 I HN -0.347 nan 8.210 nan 0.000 0.444 59 I N 6.777 127.133 120.570 -0.356 0.000 2.362 59 I HA 0.330 4.500 4.170 0.001 0.000 0.289 59 I C -0.555 175.256 176.117 -0.511 0.000 0.994 59 I CA -0.071 61.056 61.300 -0.289 0.000 1.158 59 I CB 0.814 38.700 38.000 -0.190 0.000 1.315 59 I HN 0.221 nan 8.210 nan 0.000 0.451 60 F N 6.465 126.236 119.950 -0.298 0.000 2.408 60 F HA 0.572 5.100 4.527 0.000 0.000 0.344 60 F C 0.469 175.902 175.800 -0.612 0.000 1.112 60 F CA -0.225 57.466 58.000 -0.515 0.000 1.096 60 F CB 0.765 39.266 39.000 -0.831 0.000 1.129 60 F HN 0.231 nan 8.300 nan 0.000 0.486 64 P HA -0.002 nan 4.420 nan 0.000 0.211 64 P C -0.499 176.842 177.300 0.068 0.000 1.179 64 P CA 1.606 64.742 63.100 0.060 0.000 0.910 64 P CB 0.066 31.795 31.700 0.048 0.000 0.785 65 D N -4.359 116.086 120.400 0.074 0.000 2.497 65 D HA 0.212 4.852 4.640 0.001 0.000 0.243 65 D C 0.722 177.091 176.300 0.115 0.000 1.039 65 D CA -0.691 53.359 54.000 0.084 0.000 1.052 65 D CB -0.179 40.665 40.800 0.072 0.000 1.344 65 D HN -0.274 nan 8.370 nan 0.000 0.553 66 T N -0.374 114.254 114.554 0.124 0.000 2.665 66 T HA -0.063 4.288 4.350 0.001 0.000 0.268 66 T C -1.078 173.776 174.700 0.256 0.000 1.035 66 T CA 1.790 64.001 62.100 0.184 0.000 1.151 66 T CB -1.081 67.861 68.868 0.123 0.000 0.862 66 T HN 0.413 nan 8.240 nan 0.000 0.438 67 P HA -0.038 nan 4.420 nan 0.000 0.217 67 P C 1.626 178.996 177.300 0.117 0.000 1.150 67 P CA 1.073 64.270 63.100 0.162 0.000 0.832 67 P CB -0.076 31.690 31.700 0.111 0.000 0.787 68 Q N -1.041 118.818 119.800 0.098 0.000 2.291 68 Q HA -0.064 4.276 4.340 0.001 0.000 0.205 68 Q C 1.891 177.922 176.000 0.052 0.000 0.970 68 Q CA 0.872 56.713 55.803 0.064 0.000 0.876 68 Q CB -0.404 28.370 28.738 0.060 0.000 0.935 68 Q HN 0.138 nan 8.270 nan 0.000 0.455 69 V N 0.667 120.644 119.914 0.105 0.000 2.719 69 V HA -0.182 3.938 4.120 0.001 0.000 0.252 69 V C 2.029 178.094 176.094 -0.048 0.000 1.065 69 V CA 1.487 63.846 62.300 0.097 0.000 1.086 69 V CB -0.142 31.834 31.823 0.255 0.000 0.700 69 V HN 0.361 nan 8.190 nan 0.000 0.467 70 E N -0.111 120.057 120.200 -0.053 0.000 2.107 70 E HA -0.245 4.105 4.350 0.001 0.000 0.191 70 E C 1.875 178.350 176.600 -0.208 0.000 0.982 70 E CA 1.238 57.416 56.400 -0.370 0.000 0.809 70 E CB 0.010 29.629 29.700 -0.135 0.000 0.756 70 E HN 0.567 nan 8.360 nan 0.000 0.459 71 D N -0.273 120.075 120.400 -0.086 0.000 2.149 71 D HA -0.105 4.536 4.640 0.001 0.000 0.201 71 D C 1.951 178.183 176.300 -0.113 0.000 0.972 71 D CA 0.628 54.592 54.000 -0.059 0.000 0.835 71 D CB 0.090 40.885 40.800 -0.010 0.000 0.966 71 D HN 0.053 nan 8.370 nan 0.000 0.476 72 V N 0.522 120.360 119.914 -0.127 0.000 2.407 72 V HA -0.207 3.913 4.120 0.001 0.000 0.248 72 V C 2.420 178.354 176.094 -0.268 0.000 1.055 72 V CA 0.955 63.172 62.300 -0.138 0.000 1.049 72 V CB -0.269 31.492 31.823 -0.104 0.000 0.662 72 V HN 0.233 nan 8.190 nan 0.000 0.455 73 L N -0.953 119.982 121.223 -0.479 0.000 2.007 73 L HA 0.074 4.414 4.340 0.001 0.000 0.205 73 L C 1.039 177.303 176.870 -1.010 0.000 1.073 73 L CA 1.819 56.097 54.840 -0.938 0.000 0.744 73 L CB -0.699 40.413 42.059 -1.579 0.000 0.898 73 L HN 0.374 nan 8.230 nan 0.000 0.435 74 F N -0.708 119.145 119.950 -0.161 0.000 2.530 74 F HA 0.610 5.138 4.527 0.000 0.000 0.318 74 F C 0.661 176.400 175.800 -0.100 0.000 1.356 74 F CA -0.635 57.291 58.000 -0.123 0.000 1.135 74 F CB -0.160 38.755 39.000 -0.142 0.000 1.315 74 F HN -0.059 nan 8.300 nan 0.000 0.549 75 G N 0.162 108.955 108.800 -0.011 0.000 2.685 75 G HA2 0.343 4.303 3.960 0.001 0.000 0.298 75 G HA3 0.343 4.303 3.960 0.001 0.000 0.298 75 G C 0.609 175.475 174.900 -0.056 0.000 1.277 75 G CA -0.601 44.484 45.100 -0.025 0.000 0.986 75 G HN 0.273 nan 8.290 nan 0.000 0.487 76 E N -0.100 120.027 120.200 -0.121 0.000 2.021 76 E HA -0.267 4.084 4.350 0.001 0.000 0.200 76 E C 0.945 177.435 176.600 -0.183 0.000 1.015 76 E CA 1.412 57.688 56.400 -0.207 0.000 0.824 76 E CB -0.498 28.976 29.700 -0.375 0.000 0.762 76 E HN 0.519 nan 8.360 nan 0.000 0.454 77 H N 1.308 120.367 119.070 -0.019 0.000 2.547 77 H HA 0.289 4.845 4.556 0.001 0.000 0.274 77 H C 1.121 176.423 175.328 -0.044 0.000 1.024 77 H CA 0.552 56.584 56.048 -0.027 0.000 1.155 77 H CB -0.404 29.348 29.762 -0.016 0.000 1.344 77 H HN 0.266 nan 8.280 nan 0.000 0.598 78 G N -0.307 108.505 108.800 0.019 0.000 2.525 78 G HA2 -0.003 3.957 3.960 0.001 0.000 0.276 78 G HA3 -0.003 3.957 3.960 0.001 0.000 0.276 78 G C 1.024 175.884 174.900 -0.067 0.000 1.388 78 G CA -0.229 44.846 45.100 -0.043 0.000 1.050 78 G HN 0.422 nan 8.290 nan 0.000 0.520 79 C N 0.248 119.472 119.300 -0.126 0.000 2.491 79 C HA 0.418 4.878 4.460 0.001 0.000 0.277 79 C C 1.904 176.841 174.990 -0.088 0.000 1.455 79 C CA -0.048 58.896 59.018 -0.124 0.000 1.758 79 C CB -2.006 25.631 27.740 -0.172 0.000 1.745 79 C HN 0.745 nan 8.230 nan 0.000 0.558 80 A N 0.326 123.108 122.820 -0.064 0.000 2.272 80 A HA 0.493 4.814 4.320 0.001 0.000 0.275 80 A C 1.007 178.587 177.584 -0.007 0.000 1.096 80 A CA -0.106 51.934 52.037 0.005 0.000 0.822 80 A CB 0.183 19.228 19.000 0.074 0.000 1.088 80 A HN 0.548 nan 8.150 nan 0.000 0.495 81 K N -1.642 118.760 120.400 0.004 0.000 3.407 81 K HA -0.143 4.178 4.320 0.001 0.000 0.312 81 K C -0.374 176.213 176.600 -0.022 0.000 1.302 81 K CA 1.559 57.842 56.287 -0.008 0.000 0.931 81 K CB -2.331 30.162 32.500 -0.011 0.000 1.257 81 K HN 0.778 nan 8.250 nan 0.000 0.454 82 T N 0.344 114.880 114.554 -0.030 0.000 2.886 82 T HA 0.238 4.588 4.350 0.001 0.000 0.292 82 T C -0.439 174.237 174.700 -0.040 0.000 1.012 82 T CA -0.479 61.592 62.100 -0.050 0.000 0.982 82 T CB 2.175 70.996 68.868 -0.078 0.000 1.018 82 T HN 0.157 nan 8.240 nan 0.000 0.451 83 S N 1.576 117.252 115.700 -0.041 0.000 2.546 83 S HA 0.092 4.563 4.470 0.001 0.000 0.290 83 S C 0.619 175.199 174.600 -0.034 0.000 1.290 83 S CA -0.277 57.905 58.200 -0.030 0.000 1.069 83 S CB -0.032 63.149 63.200 -0.030 0.000 0.846 83 S HN 0.526 nan 8.310 nan 0.000 0.495 84 L N 3.574 124.787 121.223 -0.017 0.000 2.766 84 L HA 0.414 4.755 4.340 0.001 0.000 0.242 84 L C 0.727 177.592 176.870 -0.010 0.000 1.136 84 L CA 0.309 55.139 54.840 -0.016 0.000 0.933 84 L CB -0.219 41.843 42.059 0.005 0.000 1.241 84 L HN 0.724 nan 8.230 nan 0.000 0.522 85 Q N 0.494 120.290 119.800 -0.007 0.000 2.286 85 Q HA 0.348 4.688 4.340 0.001 0.000 0.290 85 Q C 1.375 177.370 176.000 -0.008 0.000 1.049 85 Q CA 1.233 57.034 55.803 -0.003 0.000 0.923 85 Q CB 0.193 28.929 28.738 -0.003 0.000 1.183 85 Q HN 0.397 nan 8.270 nan 0.000 0.383 86 G N 2.985 111.782 108.800 -0.004 0.000 2.166 86 G HA2 -0.314 3.646 3.960 0.001 0.000 0.260 86 G HA3 -0.314 3.646 3.960 0.001 0.000 0.260 86 G C -0.180 174.709 174.900 -0.017 0.000 0.986 86 G CA 0.647 45.742 45.100 -0.007 0.000 0.683 86 G HN 0.535 nan 8.290 nan 0.000 0.527 87 K N -0.340 120.046 120.400 -0.023 0.000 2.211 87 K HA 0.689 5.009 4.320 0.001 0.000 0.237 87 K C -0.443 176.124 176.600 -0.055 0.000 1.002 87 K CA -0.443 55.817 56.287 -0.045 0.000 0.885 87 K CB 1.413 33.881 32.500 -0.053 0.000 1.136 87 K HN 0.068 nan 8.250 nan 0.000 0.448 88 T N 1.384 115.878 114.554 -0.101 0.000 2.840 88 T HA 0.377 4.728 4.350 0.001 0.000 0.287 88 T C -1.042 173.521 174.700 -0.227 0.000 0.991 88 T CA -0.587 61.431 62.100 -0.137 0.000 0.964 88 T CB 0.809 69.581 68.868 -0.159 0.000 0.954 88 T HN 0.361 nan 8.240 nan 0.000 0.438 89 I N 4.615 125.043 120.570 -0.238 0.000 2.378 89 I HA 0.652 4.822 4.170 0.001 0.000 0.291 89 I C -0.663 175.144 176.117 -0.517 0.000 0.992 89 I CA -0.896 60.192 61.300 -0.353 0.000 1.154 89 I CB 1.192 39.031 38.000 -0.268 0.000 1.315 89 I HN 0.477 nan 8.210 nan 0.000 0.448 90 V N 4.693 124.272 119.914 -0.559 0.000 2.409 90 V HA 0.648 4.768 4.120 0.001 0.000 0.290 90 V C -0.691 175.191 176.094 -0.353 0.000 1.017 90 V CA -0.443 61.570 62.300 -0.479 0.000 0.841 90 V CB 1.160 32.716 31.823 -0.445 0.000 1.003 90 V HN 0.775 nan 8.190 nan 0.000 0.426 94 S N 1.794 117.546 115.700 0.086 0.000 2.434 94 S HA 0.637 5.108 4.470 0.001 0.000 0.318 94 S C 0.154 174.800 174.600 0.078 0.000 1.062 94 S CA -0.643 57.604 58.200 0.079 0.000 1.116 94 S CB -0.670 62.579 63.200 0.081 0.000 0.977 94 S HN 0.568 nan 8.310 nan 0.000 0.480 95 I N -0.324 120.290 120.570 0.072 0.000 3.595 95 I HA 0.692 4.862 4.170 0.001 0.000 0.289 95 I C 0.097 176.227 176.117 0.021 0.000 1.145 95 I CA -1.182 60.154 61.300 0.060 0.000 1.071 95 I CB 1.258 39.310 38.000 0.087 0.000 1.364 95 I HN 0.363 nan 8.210 nan 0.000 0.486 96 S N 1.300 116.990 115.700 -0.016 0.000 2.516 96 S HA 0.287 4.757 4.470 0.001 0.000 0.282 96 S C -1.734 172.809 174.600 -0.094 0.000 1.286 96 S CA -0.848 57.321 58.200 -0.052 0.000 1.066 96 S CB 0.531 63.688 63.200 -0.072 0.000 0.884 96 S HN 0.478 nan 8.310 nan 0.000 0.491 97 P HA -0.080 nan 4.420 nan 0.000 0.215 97 P C 1.161 178.398 177.300 -0.104 0.000 1.157 97 P CA 0.961 64.023 63.100 -0.062 0.000 0.868 97 P CB 0.030 31.711 31.700 -0.032 0.000 0.788 98 I N -0.495 120.014 120.570 -0.101 0.000 2.226 98 I HA -0.210 3.960 4.170 0.001 0.000 0.245 98 I C 2.216 178.218 176.117 -0.191 0.000 1.100 98 I CA 1.608 62.841 61.300 -0.112 0.000 1.374 98 I CB -1.112 36.841 38.000 -0.078 0.000 1.057 98 I HN -0.065 nan 8.210 nan 0.000 0.413 99 E N 0.238 120.270 120.200 -0.281 0.000 2.031 99 E HA -0.171 4.180 4.350 0.001 0.000 0.193 99 E C 2.311 178.410 176.600 -0.835 0.000 0.994 99 E CA 1.872 57.933 56.400 -0.566 0.000 0.800 99 E CB -0.847 28.458 29.700 -0.658 0.000 0.752 99 E HN 0.422 nan 8.360 nan 0.000 0.447 100 T N 2.236 116.434 114.554 -0.594 0.000 2.737 100 T HA -0.158 4.192 4.350 0.001 0.000 0.269 100 T C 1.741 176.249 174.700 -0.321 0.000 1.040 100 T CA 1.309 63.164 62.100 -0.408 0.000 1.142 100 T CB -0.035 68.750 68.868 -0.138 0.000 0.861 100 T HN 0.066 nan 8.240 nan 0.000 0.456 101 K N 1.128 121.388 120.400 -0.234 0.000 2.044 101 K HA -0.160 4.160 4.320 0.001 0.000 0.210 101 K C 2.451 178.968 176.600 -0.139 0.000 1.049 101 K CA 1.673 57.866 56.287 -0.158 0.000 0.927 101 K CB -0.330 32.104 32.500 -0.111 0.000 0.713 101 K HN 0.562 nan 8.250 nan 0.000 0.443 102 R N -0.503 119.922 120.500 -0.124 0.000 2.161 102 R HA 0.034 4.374 4.340 0.001 0.000 0.213 102 R C 2.090 178.478 176.300 0.146 0.000 1.055 102 R CA 0.668 56.761 56.100 -0.012 0.000 0.996 102 R CB -0.390 29.916 30.300 0.010 0.000 0.901 102 R HN -0.063 nan 8.270 nan 0.000 0.456 103 F N 2.050 121.958 119.950 -0.070 0.000 2.134 103 F HA 0.071 4.599 4.527 0.001 0.000 0.299 103 F C 2.737 178.470 175.800 -0.112 0.000 1.097 103 F CA 0.440 58.483 58.000 0.072 0.000 1.264 103 F CB -1.191 37.873 39.000 0.106 0.000 1.001 103 F HN 0.185 nan 8.300 nan 0.000 0.479 104 A N 0.760 123.385 122.820 -0.324 0.000 1.849 104 A HA -0.278 4.042 4.320 0.001 0.000 0.217 104 A C 2.216 179.740 177.584 -0.101 0.000 1.202 104 A CA 2.226 53.944 52.037 -0.532 0.000 0.629 104 A CB -1.299 17.371 19.000 -0.549 0.000 0.834 104 A HN 0.550 nan 8.150 nan 0.000 0.447 105 Q N -1.051 118.712 119.800 -0.061 0.000 2.291 105 Q HA -0.153 4.187 4.340 0.001 0.000 0.206 105 Q C 2.072 178.081 176.000 0.015 0.000 0.976 105 Q CA 1.316 57.112 55.803 -0.012 0.000 0.875 105 Q CB -0.297 28.427 28.738 -0.023 0.000 0.927 105 Q HN 0.626 nan 8.270 nan 0.000 0.450 106 R N 0.453 120.973 120.500 0.032 0.000 2.062 106 R HA -0.057 4.283 4.340 0.001 0.000 0.231 106 R C 2.379 178.759 176.300 0.133 0.000 1.136 106 R CA 1.521 57.627 56.100 0.011 0.000 0.948 106 R CB -0.406 29.798 30.300 -0.161 0.000 0.845 106 R HN 0.161 nan 8.270 nan 0.000 0.430 107 V N 1.905 121.974 119.914 0.258 0.000 2.392 107 V HA -0.271 3.850 4.120 0.001 0.000 0.249 107 V C 1.750 177.933 176.094 0.149 0.000 1.059 107 V CA 1.832 64.284 62.300 0.253 0.000 1.051 107 V CB -0.668 31.349 31.823 0.323 0.000 0.658 107 V HN 0.447 nan 8.190 nan 0.000 0.455 108 N N -0.166 118.603 118.700 0.115 0.000 2.223 108 N HA -0.136 4.604 4.740 0.001 0.000 0.185 108 N C 0.986 176.529 175.510 0.054 0.000 1.016 108 N CA 0.803 53.900 53.050 0.078 0.000 0.863 108 N CB 0.042 38.563 38.487 0.056 0.000 0.983 108 N HN 0.754 nan 8.380 nan 0.000 0.429 112 A N -0.053 122.793 122.820 0.044 0.000 2.556 112 A HA 0.809 5.129 4.320 0.001 0.000 0.294 112 A C -1.409 176.215 177.584 0.067 0.000 1.091 112 A CA -0.627 51.434 52.037 0.040 0.000 0.704 112 A CB 1.771 20.791 19.000 0.033 0.000 1.300 112 A HN 0.023 nan 8.150 nan 0.000 0.406 113 D N -0.130 120.300 120.400 0.050 0.000 2.253 113 D HA 0.477 5.117 4.640 0.001 0.000 0.249 113 D C -1.434 174.937 176.300 0.118 0.000 1.049 113 D CA 0.652 54.700 54.000 0.079 0.000 0.929 113 D CB 1.585 42.410 40.800 0.043 0.000 1.176 113 D HN 0.477 nan 8.370 nan 0.000 0.437 114 Y N 0.747 121.061 120.300 0.023 0.000 2.421 114 Y HA 0.428 4.979 4.550 0.000 0.000 0.339 114 Y C -1.363 174.570 175.900 0.054 0.000 0.996 114 Y CA -0.758 57.361 58.100 0.031 0.000 1.046 114 Y CB 1.140 39.637 38.460 0.062 0.000 1.226 114 Y HN 0.177 nan 8.280 nan 0.000 0.445 115 L N 6.591 127.808 121.223 -0.010 0.000 2.381 115 L HA 0.375 4.715 4.340 0.001 0.000 0.274 115 L C -1.345 175.573 176.870 0.079 0.000 0.988 115 L CA -0.936 53.990 54.840 0.144 0.000 0.824 115 L CB 1.837 43.990 42.059 0.158 0.000 1.263 115 L HN 0.662 nan 8.230 nan 0.000 0.410 116 D N 3.188 123.754 120.400 0.277 0.000 2.329 116 D HA 0.403 5.043 4.640 0.001 0.000 0.232 116 D C -0.328 176.064 176.300 0.152 0.000 1.088 116 D CA -0.468 53.683 54.000 0.250 0.000 0.835 116 D CB 2.545 43.548 40.800 0.339 0.000 1.078 116 D HN 0.459 nan 8.370 nan 0.000 0.495 117 A N 4.238 127.126 122.820 0.112 0.000 3.258 117 A HA 0.382 4.703 4.320 0.001 0.000 0.318 117 A C -2.412 175.189 177.584 0.029 0.000 0.990 117 A CA -1.176 50.886 52.037 0.041 0.000 0.885 117 A CB 0.437 19.425 19.000 -0.020 0.000 1.090 117 A HN 0.420 nan 8.150 nan 0.000 0.479 118 P HA 0.151 nan 4.420 nan 0.000 0.269 118 P C -0.046 177.263 177.300 0.015 0.000 1.211 118 P CA 0.378 63.503 63.100 0.042 0.000 0.781 118 P CB 1.273 32.998 31.700 0.042 0.000 0.877 119 V N 0.786 120.718 119.914 0.031 0.000 3.001 119 V HA 0.680 4.800 4.120 0.001 0.000 0.314 119 V C -0.816 175.287 176.094 0.015 0.000 1.099 119 V CA -0.474 61.836 62.300 0.017 0.000 0.989 119 V CB 2.359 34.207 31.823 0.041 0.000 1.040 119 V HN 0.886 nan 8.190 nan 0.000 0.434 120 S N 2.423 118.120 115.700 -0.006 0.000 2.540 120 S HA 0.904 5.374 4.470 0.001 0.000 0.275 120 S C 0.093 174.682 174.600 -0.019 0.000 1.123 120 S CA 0.061 58.242 58.200 -0.031 0.000 0.907 120 S CB 1.673 64.822 63.200 -0.085 0.000 1.081 120 S HN 2.166 nan 8.310 nan 0.000 0.476 121 G N 0.321 109.114 108.800 -0.011 0.000 3.246 121 G HA2 0.462 4.422 3.960 0.001 0.000 0.218 121 G HA3 0.462 4.422 3.960 0.001 0.000 0.218 121 G C 0.900 175.831 174.900 0.051 0.000 0.978 121 G CA 0.449 45.556 45.100 0.011 0.000 0.825 121 G HN 2.290 nan 8.290 nan 0.000 0.546 122 G N 0.252 109.106 108.800 0.090 0.000 2.804 122 G HA2 -0.063 3.897 3.960 0.001 0.000 0.230 122 G HA3 -0.063 3.897 3.960 0.001 0.000 0.230 122 G C 0.541 175.480 174.900 0.064 0.000 1.386 122 G CA 0.857 46.026 45.100 0.115 0.000 0.875 122 G HN 1.061 nan 8.290 nan 0.000 0.557 123 E N -0.602 119.627 120.200 0.048 0.000 2.082 123 E HA -0.242 4.108 4.350 0.001 0.000 0.215 123 E C 2.597 179.209 176.600 0.019 0.000 1.048 123 E CA 2.305 58.720 56.400 0.025 0.000 0.869 123 E CB -0.238 29.468 29.700 0.011 0.000 0.773 123 E HN 0.553 nan 8.360 nan 0.000 0.466 124 I N 0.328 120.910 120.570 0.020 0.000 2.315 124 I HA -0.249 3.922 4.170 0.001 0.000 0.251 124 I C 2.415 178.541 176.117 0.014 0.000 1.125 124 I CA 1.151 62.460 61.300 0.014 0.000 1.392 124 I CB -0.573 37.436 38.000 0.015 0.000 1.065 124 I HN 0.325 nan 8.210 nan 0.000 0.424 125 G N 0.336 109.149 108.800 0.023 0.000 2.394 125 G HA2 -0.148 3.813 3.960 0.001 0.000 0.215 125 G HA3 -0.148 3.813 3.960 0.001 0.000 0.215 125 G C 1.873 176.784 174.900 0.018 0.000 1.165 125 G CA 0.698 45.811 45.100 0.021 0.000 0.784 125 G HN 0.484 nan 8.290 nan 0.000 0.535 126 A N 0.909 123.741 122.820 0.020 0.000 1.930 126 A HA 0.033 4.353 4.320 0.001 0.000 0.217 126 A C 2.452 180.032 177.584 -0.007 0.000 1.175 126 A CA 1.534 53.579 52.037 0.014 0.000 0.627 126 A CB -0.305 18.708 19.000 0.021 0.000 0.815 126 A HN 0.364 nan 8.150 nan 0.000 0.443 127 R N -0.694 119.801 120.500 -0.009 0.000 2.062 127 R HA -0.066 4.275 4.340 0.001 0.000 0.229 127 R C 2.035 178.326 176.300 -0.016 0.000 1.128 127 R CA 1.460 57.548 56.100 -0.020 0.000 0.960 127 R CB -0.275 30.015 30.300 -0.017 0.000 0.855 127 R HN 0.610 nan 8.270 nan 0.000 0.432 128 E N -0.269 119.927 120.200 -0.006 0.000 2.418 128 E HA -0.027 4.323 4.350 0.001 0.000 0.197 128 E C 0.541 177.141 176.600 -0.000 0.000 1.026 128 E CA 0.487 56.885 56.400 -0.003 0.000 0.862 128 E CB 0.214 29.915 29.700 0.001 0.000 0.799 128 E HN 0.524 nan 8.360 nan 0.000 0.518 129 G N 1.145 109.946 108.800 0.001 0.000 2.179 129 G HA2 -0.315 3.645 3.960 0.001 0.000 0.257 129 G HA3 -0.315 3.645 3.960 0.001 0.000 0.257 129 G C 0.708 175.618 174.900 0.017 0.000 1.010 129 G CA 0.812 45.917 45.100 0.008 0.000 0.736 129 G HN 0.396 nan 8.290 nan 0.000 0.513 130 T N -1.552 113.011 114.554 0.015 0.000 3.248 130 T HA 0.635 4.985 4.350 0.001 0.000 0.271 130 T C 0.926 175.636 174.700 0.016 0.000 1.005 130 T CA -0.412 61.697 62.100 0.016 0.000 0.902 130 T CB 0.275 69.150 68.868 0.013 0.000 1.102 130 T HN 0.420 nan 8.240 nan 0.000 0.548 131 L N 1.622 122.857 121.223 0.020 0.000 2.467 131 L HA 0.343 4.683 4.340 0.001 0.000 0.270 131 L C 0.598 177.471 176.870 0.005 0.000 1.205 131 L CA -0.389 54.461 54.840 0.016 0.000 0.828 131 L CB 0.525 42.600 42.059 0.026 0.000 1.101 131 L HN 0.196 nan 8.230 nan 0.000 0.479 132 S N 2.127 117.823 115.700 -0.006 0.000 2.508 132 S HA 0.675 5.145 4.470 0.001 0.000 0.284 132 S C -0.183 174.395 174.600 -0.037 0.000 1.192 132 S CA -0.460 57.729 58.200 -0.018 0.000 1.070 132 S CB 1.029 64.216 63.200 -0.020 0.000 1.004 132 S HN 0.309 nan 8.310 nan 0.000 0.493 136 G N 0.996 109.860 108.800 0.106 0.000 2.417 136 G HA2 0.906 4.866 3.960 0.001 0.000 0.320 136 G HA3 0.906 4.866 3.960 0.001 0.000 0.320 136 G C -0.006 174.985 174.900 0.150 0.000 1.204 136 G CA 0.092 45.249 45.100 0.095 0.000 0.923 136 G HN 1.644 nan 8.290 nan 0.000 0.466 137 G N 1.031 109.901 108.800 0.117 0.000 2.345 137 G HA2 0.337 4.298 3.960 0.001 0.000 0.285 137 G HA3 0.337 4.298 3.960 0.001 0.000 0.285 137 G C -1.291 173.674 174.900 0.108 0.000 1.297 137 G CA -0.968 44.218 45.100 0.143 0.000 0.875 137 G HN 0.642 nan 8.290 nan 0.000 0.506 138 E N 0.203 120.476 120.200 0.121 0.000 2.259 138 E HA 0.331 4.681 4.350 0.001 0.000 0.281 138 E C 1.244 177.925 176.600 0.134 0.000 1.027 138 E CA -0.261 56.197 56.400 0.097 0.000 0.838 138 E CB 1.983 31.734 29.700 0.085 0.000 1.066 138 E HN 0.592 nan 8.360 nan 0.000 0.401 139 Q N 3.419 123.279 119.800 0.099 0.000 2.062 139 Q HA -0.301 4.039 4.340 0.001 0.000 0.209 139 Q C 1.296 177.419 176.000 0.205 0.000 0.996 139 Q CA 1.775 57.660 55.803 0.136 0.000 0.859 139 Q CB 0.191 28.969 28.738 0.067 0.000 0.920 139 Q HN 0.338 nan 8.270 nan 0.000 0.415 140 K N -0.334 120.145 120.400 0.132 0.000 2.074 140 K HA -0.154 4.166 4.320 0.001 0.000 0.209 140 K C 2.126 178.791 176.600 0.109 0.000 1.048 140 K CA 1.502 57.855 56.287 0.109 0.000 0.926 140 K CB -0.576 31.966 32.500 0.069 0.000 0.713 140 K HN 0.212 nan 8.250 nan 0.000 0.444 141 V N 1.202 121.187 119.914 0.117 0.000 2.295 141 V HA -0.229 3.892 4.120 0.001 0.000 0.246 141 V C 2.167 178.330 176.094 0.116 0.000 1.049 141 V CA 1.761 64.114 62.300 0.089 0.000 1.024 141 V CB -0.665 31.217 31.823 0.099 0.000 0.648 141 V HN 0.153 nan 8.190 nan 0.000 0.447 142 F N 1.624 121.620 119.950 0.077 0.000 2.095 142 F HA -0.221 4.306 4.527 0.001 0.000 0.298 142 F C 2.249 178.117 175.800 0.113 0.000 1.104 142 F CA 2.132 60.216 58.000 0.141 0.000 1.232 142 F CB -0.395 38.691 39.000 0.143 0.000 0.987 142 F HN 0.186 nan 8.300 nan 0.000 0.475 143 D N 0.160 120.690 120.400 0.217 0.000 2.182 143 D HA -0.210 4.430 4.640 0.001 0.000 0.201 143 D C 2.315 178.585 176.300 -0.051 0.000 0.986 143 D CA 1.236 55.290 54.000 0.089 0.000 0.847 143 D CB -0.413 40.479 40.800 0.153 0.000 0.942 143 D HN 0.366 nan 8.370 nan 0.000 0.467 144 R N 0.516 120.986 120.500 -0.051 0.000 2.075 144 R HA -0.068 4.272 4.340 0.001 0.000 0.232 144 R C 1.977 178.174 176.300 -0.171 0.000 1.126 144 R CA 0.892 56.942 56.100 -0.083 0.000 0.963 144 R CB 0.007 30.272 30.300 -0.059 0.000 0.858 144 R HN -0.012 nan 8.270 nan 0.000 0.435 145 V N 1.249 120.994 119.914 -0.280 0.000 3.129 145 V HA -0.081 4.039 4.120 0.001 0.000 0.259 145 V C 2.006 177.762 176.094 -0.565 0.000 1.116 145 V CA 1.064 63.080 62.300 -0.474 0.000 1.127 145 V CB -0.109 31.299 31.823 -0.691 0.000 0.742 145 V HN 0.245 nan 8.190 nan 0.000 0.474 146 K N 1.680 121.814 120.400 -0.442 0.000 2.077 146 K HA -0.207 4.113 4.320 0.001 0.000 0.213 146 K C -0.382 176.143 176.600 -0.124 0.000 1.051 146 K CA 2.308 58.410 56.287 -0.308 0.000 0.929 146 K CB -1.638 30.680 32.500 -0.303 0.000 0.715 146 K HN 0.342 nan 8.250 nan 0.000 0.451 147 P HA -0.111 nan 4.420 nan 0.000 0.218 147 P C 1.012 178.291 177.300 -0.035 0.000 1.148 147 P CA 1.189 64.267 63.100 -0.036 0.000 0.822 147 P CB 0.023 31.712 31.700 -0.018 0.000 0.784 148 L N -3.124 118.025 121.223 -0.123 0.000 2.095 148 L HA -0.062 4.278 4.340 0.001 0.000 0.204 148 L C 2.227 179.079 176.870 -0.031 0.000 1.080 148 L CA 1.073 55.834 54.840 -0.132 0.000 0.759 148 L CB -1.074 40.886 42.059 -0.165 0.000 0.914 148 L HN -0.103 nan 8.230 nan 0.000 0.439 149 F N 1.089 121.027 119.950 -0.020 0.000 2.161 149 F HA -0.239 4.289 4.527 0.001 0.000 0.300 149 F C 2.319 178.109 175.800 -0.017 0.000 1.089 149 F CA 1.091 59.081 58.000 -0.015 0.000 1.282 149 F CB -0.864 38.105 39.000 -0.052 0.000 1.010 149 F HN 0.145 nan 8.300 nan 0.000 0.485 150 D N 0.066 120.565 120.400 0.165 0.000 2.221 150 D HA -0.153 4.488 4.640 0.001 0.000 0.204 150 D C 2.385 178.728 176.300 0.071 0.000 0.982 150 D CA 1.098 55.157 54.000 0.099 0.000 0.857 150 D CB -0.260 40.580 40.800 0.067 0.000 0.934 150 D HN 0.278 nan 8.370 nan 0.000 0.475 151 I N -0.089 120.515 120.570 0.057 0.000 2.584 151 I HA -0.124 4.046 4.170 0.001 0.000 0.255 151 I C 2.094 178.228 176.117 0.027 0.000 1.145 151 I CA 0.424 61.744 61.300 0.033 0.000 1.462 151 I CB 0.059 38.070 38.000 0.019 0.000 1.102 151 I HN -0.054 nan 8.210 nan 0.000 0.433 152 L N 0.167 121.420 121.223 0.050 0.000 2.341 152 L HA 0.195 4.535 4.340 0.001 0.000 0.214 152 L C 1.087 177.991 176.870 0.056 0.000 1.115 152 L CA 0.295 55.165 54.840 0.051 0.000 0.820 152 L CB -0.426 41.688 42.059 0.093 0.000 0.944 152 L HN 0.306 nan 8.230 nan 0.000 0.452 153 G N -1.507 107.332 108.800 0.065 0.000 2.600 153 G HA2 0.302 4.262 3.960 0.001 0.000 0.293 153 G HA3 0.302 4.262 3.960 0.001 0.000 0.293 153 G C -0.420 174.507 174.900 0.044 0.000 1.408 153 G CA -0.478 44.649 45.100 0.044 0.000 0.782 153 G HN -0.261 nan 8.290 nan 0.000 0.482 154 K N -0.577 119.842 120.400 0.031 0.000 2.159 154 K HA 0.114 4.434 4.320 0.001 0.000 0.210 154 K C 0.122 176.743 176.600 0.035 0.000 1.026 154 K CA -0.058 56.248 56.287 0.033 0.000 0.959 154 K CB -0.075 32.439 32.500 0.024 0.000 0.890 154 K HN 0.273 nan 8.250 nan 0.000 0.459 155 N N 2.188 120.901 118.700 0.022 0.000 2.406 155 N HA 0.104 4.844 4.740 0.001 0.000 0.269 155 N C -0.968 174.550 175.510 0.013 0.000 1.210 155 N CA 0.430 53.491 53.050 0.019 0.000 0.966 155 N CB -0.019 38.473 38.487 0.007 0.000 1.293 155 N HN 0.091 nan 8.380 nan 0.000 0.491 156 I N 1.128 121.724 120.570 0.044 0.000 2.404 156 I HA 0.308 4.478 4.170 0.001 0.000 0.293 156 I C 0.311 176.487 176.117 0.099 0.000 0.992 156 I CA -0.208 61.124 61.300 0.053 0.000 1.149 156 I CB 1.879 39.948 38.000 0.115 0.000 1.315 156 I HN 0.141 nan 8.210 nan 0.000 0.446 157 T N 6.528 121.113 114.554 0.051 0.000 2.991 157 T HA 0.390 4.740 4.350 0.001 0.000 0.303 157 T C -0.960 173.672 174.700 -0.114 0.000 1.015 157 T CA -0.389 61.698 62.100 -0.022 0.000 1.007 157 T CB 1.354 70.200 68.868 -0.037 0.000 1.034 157 T HN 0.269 nan 8.240 nan 0.000 0.446 158 L N 5.346 126.350 121.223 -0.364 0.000 2.283 158 L HA 0.391 4.731 4.340 0.001 0.000 0.287 158 L C 0.897 177.622 176.870 -0.242 0.000 1.073 158 L CA 0.343 54.882 54.840 -0.502 0.000 0.822 158 L CB 0.426 41.883 42.059 -1.003 0.000 1.186 158 L HN 0.583 nan 8.230 nan 0.000 0.436 159 V N 4.671 124.506 119.914 -0.132 0.000 2.649 159 V HA 0.440 4.560 4.120 0.001 0.000 0.248 159 V C 1.240 177.294 176.094 -0.066 0.000 1.054 159 V CA 1.149 63.401 62.300 -0.080 0.000 1.073 159 V CB -0.662 31.135 31.823 -0.044 0.000 0.699 159 V HN 0.999 nan 8.190 nan 0.000 0.463 160 G N -1.420 107.344 108.800 -0.059 0.000 2.452 160 G HA2 0.421 4.381 3.960 0.001 0.000 0.224 160 G HA3 0.421 4.381 3.960 0.001 0.000 0.224 160 G C -0.165 174.728 174.900 -0.011 0.000 1.208 160 G CA -0.165 44.912 45.100 -0.038 0.000 0.946 160 G HN 0.475 nan 8.290 nan 0.000 0.481 161 G N -0.809 107.992 108.800 0.002 0.000 2.616 161 G HA2 0.444 4.404 3.960 0.001 0.000 0.268 161 G HA3 0.444 4.404 3.960 0.001 0.000 0.268 161 G C 0.088 175.009 174.900 0.035 0.000 1.213 161 G CA -0.269 44.844 45.100 0.022 0.000 0.926 161 G HN 0.763 nan 8.290 nan 0.000 0.523 162 N N 0.000 118.731 118.700 0.051 0.000 2.301 162 N HA 0.250 4.991 4.740 0.001 0.000 0.267 162 N C 1.234 176.752 175.510 0.012 0.000 1.304 162 N CA 1.360 54.444 53.050 0.057 0.000 0.851 162 N CB 0.306 38.807 38.487 0.025 0.000 1.070 162 N HN 0.952 nan 8.380 nan 0.000 0.483 163 G N 2.342 111.159 108.800 0.029 0.000 2.307 163 G HA2 -0.239 3.721 3.960 0.001 0.000 0.210 163 G HA3 -0.239 3.721 3.960 0.001 0.000 0.210 163 G C 0.634 175.539 174.900 0.008 0.000 1.005 163 G CA -0.049 45.050 45.100 -0.002 0.000 0.634 163 G HN 0.557 nan 8.290 nan 0.000 0.496 164 D N 1.153 121.561 120.400 0.013 0.000 2.269 164 D HA 0.145 4.785 4.640 0.001 0.000 0.208 164 D C 2.341 178.647 176.300 0.011 0.000 0.963 164 D CA 1.540 55.543 54.000 0.005 0.000 0.864 164 D CB -0.635 40.164 40.800 -0.002 0.000 0.936 164 D HN 0.531 nan 8.370 nan 0.000 0.505 165 G N 0.468 109.287 108.800 0.031 0.000 2.414 165 G HA2 -0.237 3.724 3.960 0.001 0.000 0.215 165 G HA3 -0.237 3.724 3.960 0.001 0.000 0.215 165 G C 1.549 176.466 174.900 0.028 0.000 1.188 165 G CA 0.347 45.467 45.100 0.032 0.000 0.783 165 G HN 0.128 nan 8.290 nan 0.000 0.537 166 Q N 0.341 120.164 119.800 0.037 0.000 2.084 166 Q HA -0.078 4.263 4.340 0.001 0.000 0.202 166 Q C 2.774 178.784 176.000 0.017 0.000 0.978 166 Q CA 1.658 57.479 55.803 0.030 0.000 0.844 166 Q CB -1.164 27.589 28.738 0.025 0.000 0.898 166 Q HN 0.403 nan 8.270 nan 0.000 0.426 167 T N 0.657 115.217 114.554 0.009 0.000 2.833 167 T HA -0.156 4.194 4.350 0.001 0.000 0.269 167 T C 1.953 176.656 174.700 0.006 0.000 1.054 167 T CA 1.213 63.315 62.100 0.004 0.000 1.135 167 T CB -0.440 68.427 68.868 -0.003 0.000 0.869 167 T HN 0.408 nan 8.240 nan 0.000 0.466 168 C N 1.215 120.517 119.300 0.003 0.000 2.466 168 C HA 0.035 4.495 4.460 0.001 0.000 0.278 168 C C 2.720 177.710 174.990 0.001 0.000 1.288 168 C CA 0.940 59.957 59.018 -0.002 0.000 1.722 168 C CB -0.744 26.990 27.740 -0.009 0.000 2.017 168 C HN 0.459 nan 8.230 nan 0.000 0.488 169 K N 0.866 121.270 120.400 0.006 0.000 2.026 169 K HA -0.069 4.251 4.320 0.001 0.000 0.208 169 K C 1.775 178.386 176.600 0.018 0.000 1.048 169 K CA 2.174 58.465 56.287 0.007 0.000 0.929 169 K CB -0.763 31.747 32.500 0.017 0.000 0.713 169 K HN 0.355 nan 8.250 nan 0.000 0.439 170 V N 1.147 121.079 119.914 0.029 0.000 2.332 170 V HA -0.269 3.852 4.120 0.001 0.000 0.248 170 V C 2.387 178.507 176.094 0.043 0.000 1.055 170 V CA 2.058 64.385 62.300 0.045 0.000 1.038 170 V CB -1.020 30.826 31.823 0.039 0.000 0.651 170 V HN 0.510 nan 8.190 nan 0.000 0.450 171 A N 0.115 122.950 122.820 0.025 0.000 1.940 171 A HA -0.287 4.033 4.320 0.001 0.000 0.219 171 A C 2.222 179.818 177.584 0.021 0.000 1.176 171 A CA 2.102 54.151 52.037 0.020 0.000 0.631 171 A CB -0.789 18.216 19.000 0.008 0.000 0.814 171 A HN 0.616 nan 8.150 nan 0.000 0.446 172 N N -0.662 118.044 118.700 0.011 0.000 2.058 172 N HA -0.187 4.553 4.740 0.001 0.000 0.191 172 N C 1.694 177.215 175.510 0.018 0.000 1.037 172 N CA 1.638 54.686 53.050 -0.002 0.000 0.848 172 N CB -0.206 38.265 38.487 -0.027 0.000 1.021 172 N HN 0.409 nan 8.380 nan 0.000 0.422 173 Q N 0.739 120.566 119.800 0.044 0.000 2.170 173 Q HA -0.018 4.322 4.340 0.001 0.000 0.203 173 Q C 2.269 178.437 176.000 0.280 0.000 0.976 173 Q CA 0.577 56.469 55.803 0.150 0.000 0.858 173 Q CB -0.251 28.582 28.738 0.157 0.000 0.907 173 Q HN 0.569 nan 8.270 nan 0.000 0.433 174 I N 0.105 120.761 120.570 0.143 0.000 2.202 174 I HA -0.251 3.919 4.170 0.001 0.000 0.242 174 I C 2.210 178.363 176.117 0.061 0.000 1.091 174 I CA 0.963 62.321 61.300 0.096 0.000 1.368 174 I CB -0.214 37.816 38.000 0.049 0.000 1.058 174 I HN 0.119 nan 8.210 nan 0.000 0.410 175 I N 0.046 120.641 120.570 0.042 0.000 2.315 175 I HA -0.238 3.933 4.170 0.001 0.000 0.248 175 I C 2.466 178.585 176.117 0.004 0.000 1.117 175 I CA 1.071 62.378 61.300 0.011 0.000 1.404 175 I CB -0.202 37.798 38.000 0.001 0.000 1.071 175 I HN 0.044 nan 8.210 nan 0.000 0.419 176 V N 1.039 120.976 119.914 0.038 0.000 2.343 176 V HA -0.284 3.836 4.120 0.001 0.000 0.247 176 V C 2.678 178.792 176.094 0.033 0.000 1.051 176 V CA 1.958 64.261 62.300 0.006 0.000 1.036 176 V CB -1.034 30.805 31.823 0.026 0.000 0.654 176 V HN 0.479 nan 8.190 nan 0.000 0.451 177 A N -0.091 122.807 122.820 0.131 0.000 1.855 177 A HA -0.126 4.194 4.320 0.001 0.000 0.215 177 A C 2.090 179.597 177.584 -0.127 0.000 1.191 177 A CA 1.692 53.686 52.037 -0.072 0.000 0.613 177 A CB -0.610 18.258 19.000 -0.221 0.000 0.829 177 A HN 0.405 nan 8.150 nan 0.000 0.442 178 L N 0.438 121.609 121.223 -0.087 0.000 2.083 178 L HA -0.166 4.174 4.340 0.001 0.000 0.209 178 L C 2.091 178.912 176.870 -0.081 0.000 1.083 178 L CA 1.771 56.556 54.840 -0.090 0.000 0.752 178 L CB -0.956 41.068 42.059 -0.059 0.000 0.899 178 L HN 0.342 nan 8.230 nan 0.000 0.433 179 N N -0.548 118.107 118.700 -0.074 0.000 2.142 179 N HA -0.086 4.654 4.740 0.001 0.000 0.186 179 N C 1.942 177.398 175.510 -0.090 0.000 1.023 179 N CA 1.113 54.120 53.050 -0.072 0.000 0.852 179 N CB -0.203 38.238 38.487 -0.076 0.000 0.998 179 N HN 0.272 nan 8.380 nan 0.000 0.424 180 I N 0.770 121.257 120.570 -0.138 0.000 2.226 180 I HA -0.202 3.969 4.170 0.001 0.000 0.245 180 I C 2.365 178.439 176.117 -0.071 0.000 1.100 180 I CA 1.058 62.281 61.300 -0.128 0.000 1.374 180 I CB -0.153 37.743 38.000 -0.174 0.000 1.057 180 I HN 0.188 nan 8.210 nan 0.000 0.413 181 E N 1.326 121.464 120.200 -0.104 0.000 2.106 181 E HA -0.198 4.152 4.350 0.001 0.000 0.192 181 E C 2.220 178.786 176.600 -0.058 0.000 0.984 181 E CA 1.371 57.710 56.400 -0.103 0.000 0.806 181 E CB 0.074 29.677 29.700 -0.161 0.000 0.750 181 E HN 0.459 nan 8.360 nan 0.000 0.458 182 A N 0.682 123.471 122.820 -0.052 0.000 1.858 182 A HA -0.144 4.176 4.320 0.001 0.000 0.216 182 A C 2.536 180.120 177.584 -0.000 0.000 1.190 182 A CA 1.690 53.710 52.037 -0.029 0.000 0.617 182 A CB -0.812 18.172 19.000 -0.027 0.000 0.827 182 A HN 0.180 nan 8.150 nan 0.000 0.443 183 V N 0.279 120.198 119.914 0.009 0.000 2.392 183 V HA -0.242 3.879 4.120 0.001 0.000 0.249 183 V C 2.733 178.861 176.094 0.057 0.000 1.059 183 V CA 2.293 64.617 62.300 0.040 0.000 1.051 183 V CB -0.952 30.902 31.823 0.051 0.000 0.658 183 V HN 0.559 nan 8.190 nan 0.000 0.455 184 S N -0.489 115.237 115.700 0.044 0.000 2.368 184 S HA -0.210 4.260 4.470 0.001 0.000 0.225 184 S C 1.950 176.585 174.600 0.059 0.000 1.030 184 S CA 1.540 59.773 58.200 0.055 0.000 0.999 184 S CB -0.258 62.960 63.200 0.030 0.000 0.844 184 S HN 0.692 nan 8.310 nan 0.000 0.459 185 E N 1.021 121.243 120.200 0.037 0.000 2.107 185 E HA -0.035 4.315 4.350 0.001 0.000 0.191 185 E C 2.356 179.015 176.600 0.098 0.000 0.982 185 E CA 0.866 57.292 56.400 0.044 0.000 0.809 185 E CB -0.201 29.497 29.700 -0.003 0.000 0.756 185 E HN 0.499 nan 8.360 nan 0.000 0.459 186 A N 1.050 123.926 122.820 0.093 0.000 1.873 186 A HA -0.120 4.201 4.320 0.001 0.000 0.215 186 A C 2.154 179.873 177.584 0.225 0.000 1.186 186 A CA 0.934 53.067 52.037 0.161 0.000 0.616 186 A CB -0.507 18.554 19.000 0.101 0.000 0.823 186 A HN 0.107 nan 8.150 nan 0.000 0.442 187 L N -0.650 120.656 121.223 0.138 0.000 2.072 187 L HA -0.107 4.234 4.340 0.001 0.000 0.205 187 L C 2.521 179.442 176.870 0.084 0.000 1.079 187 L CA 0.796 55.699 54.840 0.104 0.000 0.752 187 L CB -0.568 41.546 42.059 0.092 0.000 0.906 187 L HN 0.220 nan 8.230 nan 0.000 0.436 188 V N 0.138 120.114 119.914 0.102 0.000 2.332 188 V HA -0.340 3.781 4.120 0.001 0.000 0.248 188 V C 2.292 178.393 176.094 0.012 0.000 1.055 188 V CA 2.244 64.593 62.300 0.082 0.000 1.038 188 V CB -0.655 31.225 31.823 0.096 0.000 0.651 188 V HN 0.425 nan 8.190 nan 0.000 0.450 189 F N 1.818 121.742 119.950 -0.044 0.000 2.075 189 F HA -0.123 4.404 4.527 0.000 0.000 0.297 189 F C 2.286 178.042 175.800 -0.073 0.000 1.113 189 F CA 1.609 59.567 58.000 -0.069 0.000 1.218 189 F CB -0.802 38.174 39.000 -0.041 0.000 0.984 189 F HN 0.055 nan 8.300 nan 0.000 0.472 190 A N -0.396 122.148 122.820 -0.459 0.000 1.908 190 A HA -0.222 4.098 4.320 0.001 0.000 0.218 190 A C 2.401 179.762 177.584 -0.372 0.000 1.181 190 A CA 2.129 53.861 52.037 -0.508 0.000 0.627 190 A CB -1.544 17.398 19.000 -0.098 0.000 0.818 190 A HN 0.546 nan 8.150 nan 0.000 0.445 191 S N -0.541 115.029 115.700 -0.216 0.000 2.343 191 S HA -0.203 4.268 4.470 0.001 0.000 0.219 191 S C 2.083 176.522 174.600 -0.269 0.000 1.033 191 S CA 1.882 60.015 58.200 -0.112 0.000 1.014 191 S CB -0.331 62.913 63.200 0.073 0.000 0.915 191 S HN 0.590 nan 8.310 nan 0.000 0.435 192 K N 0.388 120.405 120.400 -0.638 0.000 2.360 192 K HA 0.047 4.367 4.320 0.001 0.000 0.201 192 K C 1.648 178.002 176.600 -0.409 0.000 1.046 192 K CA 0.968 56.736 56.287 -0.865 0.000 0.945 192 K CB -0.329 31.688 32.500 -0.804 0.000 0.750 192 K HN 0.427 nan 8.250 nan 0.000 0.464 193 A N -0.304 122.246 122.820 -0.450 0.000 2.169 193 A HA 0.199 4.520 4.320 0.001 0.000 0.212 193 A C 1.412 178.867 177.584 -0.215 0.000 1.153 193 A CA 0.839 52.650 52.037 -0.377 0.000 0.756 193 A CB -0.162 18.438 19.000 -0.667 0.000 0.813 193 A HN 0.493 nan 8.150 nan 0.000 0.471 194 G N -2.358 106.341 108.800 -0.169 0.000 2.179 194 G HA2 0.145 4.105 3.960 0.001 0.000 0.220 194 G HA3 0.145 4.105 3.960 0.001 0.000 0.220 194 G C 0.425 175.284 174.900 -0.069 0.000 0.990 194 G CA 0.216 45.268 45.100 -0.080 0.000 0.646 194 G HN 1.465 nan 8.290 nan 0.000 0.517 195 A N -0.145 122.612 122.820 -0.105 0.000 2.271 195 A HA 0.609 4.929 4.320 0.001 0.000 0.288 195 A C -0.005 177.556 177.584 -0.039 0.000 1.094 195 A CA 0.283 52.279 52.037 -0.069 0.000 0.828 195 A CB 0.658 19.607 19.000 -0.086 0.000 1.091 195 A HN 0.319 nan 8.150 nan 0.000 0.493 196 D N 0.804 121.193 120.400 -0.017 0.000 2.313 196 D HA 0.280 4.920 4.640 0.001 0.000 0.239 196 D C -1.522 174.781 176.300 0.005 0.000 1.142 196 D CA -1.890 52.109 54.000 -0.001 0.000 0.847 196 D CB 1.288 42.089 40.800 0.002 0.000 1.082 196 D HN 0.127 nan 8.370 nan 0.000 0.480 197 P HA -0.180 nan 4.420 nan 0.000 0.216 197 P C 1.623 178.939 177.300 0.027 0.000 1.150 197 P CA 0.667 63.783 63.100 0.027 0.000 0.843 197 P CB 0.350 32.075 31.700 0.042 0.000 0.787 198 V N 0.255 120.181 119.914 0.021 0.000 2.287 198 V HA -0.247 3.873 4.120 0.001 0.000 0.248 198 V C 2.765 178.870 176.094 0.018 0.000 1.053 198 V CA 2.055 64.366 62.300 0.018 0.000 1.027 198 V CB -1.240 30.590 31.823 0.011 0.000 0.646 198 V HN -0.012 nan 8.190 nan 0.000 0.447 199 R N 0.217 120.726 120.500 0.015 0.000 2.082 199 R HA -0.106 4.234 4.340 0.001 0.000 0.234 199 R C 2.206 178.518 176.300 0.021 0.000 1.136 199 R CA 1.658 57.767 56.100 0.014 0.000 0.935 199 R CB -1.336 28.970 30.300 0.010 0.000 0.842 199 R HN 0.419 nan 8.270 nan 0.000 0.430 200 V N 1.017 120.945 119.914 0.024 0.000 2.287 200 V HA -0.298 3.822 4.120 0.001 0.000 0.248 200 V C 2.466 178.584 176.094 0.040 0.000 1.053 200 V CA 2.283 64.604 62.300 0.035 0.000 1.027 200 V CB -0.623 31.225 31.823 0.042 0.000 0.646 200 V HN 0.365 nan 8.190 nan 0.000 0.447 201 R N -0.006 120.517 120.500 0.038 0.000 2.083 201 R HA -0.282 4.059 4.340 0.001 0.000 0.237 201 R C 2.399 178.718 176.300 0.031 0.000 1.137 201 R CA 2.249 58.373 56.100 0.039 0.000 0.951 201 R CB -0.350 29.974 30.300 0.039 0.000 0.851 201 R HN 0.486 nan 8.270 nan 0.000 0.434 202 Q N 0.303 120.118 119.800 0.025 0.000 2.096 202 Q HA -0.097 4.243 4.340 0.001 0.000 0.204 202 Q C 1.830 177.842 176.000 0.021 0.000 0.982 202 Q CA 2.267 58.082 55.803 0.020 0.000 0.850 202 Q CB -0.328 28.419 28.738 0.016 0.000 0.901 202 Q HN 0.487 nan 8.270 nan 0.000 0.422 203 A N -0.268 122.567 122.820 0.025 0.000 1.841 203 A HA -0.003 4.318 4.320 0.001 0.000 0.214 203 A C 0.813 178.417 177.584 0.032 0.000 1.195 203 A CA 0.627 52.681 52.037 0.028 0.000 0.611 203 A CB -0.822 18.198 19.000 0.032 0.000 0.835 203 A HN 0.348 nan 8.150 nan 0.000 0.443 207 G N -0.488 108.302 108.800 -0.017 0.000 2.512 207 G HA2 0.406 4.366 3.960 0.001 0.000 0.186 207 G HA3 0.406 4.366 3.960 0.001 0.000 0.186 207 G C -0.200 174.657 174.900 -0.073 0.000 1.189 207 G CA -0.340 44.777 45.100 0.027 0.000 0.994 207 G HN 0.158 nan 8.290 nan 0.000 0.506 208 F N 1.631 121.584 119.950 0.005 0.000 2.776 208 F HA 0.365 4.892 4.527 0.000 0.000 0.300 208 F C 2.602 178.404 175.800 0.003 0.000 1.116 208 F CA 1.005 59.007 58.000 0.002 0.000 1.375 208 F CB 0.733 39.733 39.000 -0.001 0.000 1.109 208 F HN 0.416 nan 8.300 nan 0.000 0.585 209 A N -0.943 121.949 122.820 0.119 0.000 2.169 209 A HA -0.005 4.315 4.320 0.001 0.000 0.212 209 A C 1.424 179.026 177.584 0.030 0.000 1.153 209 A CA 0.254 52.335 52.037 0.073 0.000 0.756 209 A CB -0.555 18.485 19.000 0.068 0.000 0.813 209 A HN 0.124 nan 8.150 nan 0.000 0.471 210 S N 0.958 116.656 115.700 -0.004 0.000 2.575 210 S HA 0.306 4.776 4.470 0.001 0.000 0.295 210 S C 0.323 174.911 174.600 -0.021 0.000 1.267 210 S CA 0.592 58.778 58.200 -0.024 0.000 1.074 210 S CB -0.180 62.981 63.200 -0.066 0.000 0.829 210 S HN 1.150 nan 8.310 nan 0.000 0.497 211 S N 3.755 119.454 115.700 -0.002 0.000 2.596 211 S HA 0.532 5.002 4.470 0.001 0.000 0.270 211 S C 0.143 174.756 174.600 0.021 0.000 1.155 211 S CA -0.991 57.210 58.200 0.003 0.000 0.827 211 S CB 1.387 64.590 63.200 0.006 0.000 1.130 211 S HN 0.649 nan 8.310 nan 0.000 0.467 212 R N 0.315 120.830 120.500 0.025 0.000 2.189 212 R HA 0.253 4.593 4.340 0.001 0.000 0.218 212 R C 1.468 177.835 176.300 0.112 0.000 1.074 212 R CA 1.294 57.425 56.100 0.052 0.000 0.991 212 R CB -0.793 29.532 30.300 0.043 0.000 0.883 212 R HN 0.757 nan 8.270 nan 0.000 0.457 213 I N -0.006 120.616 120.570 0.086 0.000 2.339 213 I HA -0.123 4.047 4.170 0.001 0.000 0.245 213 I C 1.901 178.114 176.117 0.160 0.000 1.096 213 I CA 0.626 61.999 61.300 0.122 0.000 1.408 213 I CB -1.014 36.932 38.000 -0.089 0.000 1.092 213 I HN 0.212 nan 8.210 nan 0.000 0.423 214 L N 1.178 122.452 121.223 0.085 0.000 2.083 214 L HA -0.170 4.170 4.340 0.001 0.000 0.209 214 L C 2.410 179.330 176.870 0.083 0.000 1.083 214 L CA 1.824 56.712 54.840 0.080 0.000 0.752 214 L CB -0.664 41.426 42.059 0.051 0.000 0.899 214 L HN 0.254 nan 8.230 nan 0.000 0.433 215 E N -0.906 119.339 120.200 0.075 0.000 2.015 215 E HA -0.173 4.178 4.350 0.001 0.000 0.191 215 E C 1.919 178.552 176.600 0.055 0.000 0.991 215 E CA 1.966 58.398 56.400 0.055 0.000 0.802 215 E CB -0.028 29.697 29.700 0.041 0.000 0.759 215 E HN 0.386 nan 8.360 nan 0.000 0.447 216 V N 0.310 120.270 119.914 0.076 0.000 2.249 216 V HA -0.185 3.936 4.120 0.001 0.000 0.239 216 V C 2.133 178.209 176.094 -0.029 0.000 1.038 216 V CA 2.164 64.464 62.300 0.000 0.000 1.005 216 V CB -0.938 30.852 31.823 -0.055 0.000 0.646 216 V HN 0.338 nan 8.190 nan 0.000 0.455 217 H N 0.856 119.965 119.070 0.065 0.000 2.422 217 H HA -0.055 4.501 4.556 0.000 0.000 0.298 217 H C 2.285 177.666 175.328 0.088 0.000 1.098 217 H CA 1.525 57.627 56.048 0.090 0.000 1.315 217 H CB -0.902 28.902 29.762 0.069 0.000 1.382 217 H HN 0.457 nan 8.280 nan 0.000 0.523 218 G N 0.464 109.371 108.800 0.179 0.000 2.459 218 G HA2 -0.369 3.591 3.960 0.001 0.000 0.217 218 G HA3 -0.369 3.591 3.960 0.001 0.000 0.217 218 G C 1.707 176.659 174.900 0.087 0.000 1.183 218 G CA 1.186 46.359 45.100 0.122 0.000 0.776 218 G HN 0.418 nan 8.290 nan 0.000 0.552 219 E N 0.493 120.725 120.200 0.053 0.000 2.058 219 E HA -0.059 4.291 4.350 0.001 0.000 0.194 219 E C 1.838 178.432 176.600 -0.010 0.000 0.997 219 E CA 0.436 56.844 56.400 0.014 0.000 0.801 219 E CB -0.089 29.609 29.700 -0.004 0.000 0.746 219 E HN 0.418 nan 8.360 nan 0.000 0.450 223 N N 3.370 122.018 118.700 -0.086 0.000 2.449 223 N HA 0.047 4.788 4.740 0.001 0.000 0.191 223 N C -0.103 175.283 175.510 -0.206 0.000 1.161 223 N CA 0.274 53.256 53.050 -0.114 0.000 0.863 223 N CB 0.062 38.488 38.487 -0.101 0.000 0.980 223 N HN 0.231 nan 8.380 nan 0.000 0.458 224 R N -0.228 120.082 120.500 -0.316 0.000 3.627 224 R HA -0.134 4.207 4.340 0.001 0.000 0.281 224 R C -0.110 175.679 176.300 -0.853 0.000 1.140 224 R CA 0.858 56.601 56.100 -0.595 0.000 0.761 224 R CB -3.269 26.921 30.300 -0.183 0.000 1.181 224 R HN 0.425 nan 8.270 nan 0.000 0.472 225 T N -2.250 111.836 114.554 -0.780 0.000 2.891 225 T HA 0.561 4.912 4.350 0.001 0.000 0.315 225 T C 0.467 174.879 174.700 -0.479 0.000 1.054 225 T CA -0.716 61.097 62.100 -0.478 0.000 0.958 225 T CB -0.117 68.612 68.868 -0.230 0.000 1.008 225 T HN 0.136 nan 8.240 nan 0.000 0.521 226 F N 0.422 120.397 119.950 0.043 0.000 2.668 226 F HA 0.420 4.947 4.527 0.001 0.000 0.301 226 F C 0.831 176.658 175.800 0.044 0.000 1.106 226 F CA -1.352 56.684 58.000 0.058 0.000 1.289 226 F CB -0.272 38.768 39.000 0.067 0.000 1.006 226 F HN 0.459 nan 8.300 nan 0.000 0.535 227 E N 1.868 122.150 120.200 0.138 0.000 2.452 227 E HA 0.040 4.390 4.350 0.001 0.000 0.261 227 E C -2.159 174.495 176.600 0.091 0.000 0.987 227 E CA -1.268 55.188 56.400 0.092 0.000 0.926 227 E CB -0.118 29.607 29.700 0.042 0.000 0.934 227 E HN -0.013 nan 8.360 nan 0.000 0.452 228 P HA -0.079 nan 4.420 nan 0.000 0.264 228 P C 0.313 177.636 177.300 0.038 0.000 1.173 228 P CA 0.705 63.826 63.100 0.035 0.000 0.761 228 P CB 0.707 32.404 31.700 -0.006 0.000 0.794 229 G N 1.039 109.868 108.800 0.048 0.000 2.414 229 G HA2 0.159 4.120 3.960 0.001 0.000 0.198 229 G HA3 0.159 4.120 3.960 0.001 0.000 0.198 229 G C -0.818 174.145 174.900 0.104 0.000 1.399 229 G CA 0.268 45.410 45.100 0.070 0.000 0.618 229 G HN 0.452 nan 8.290 nan 0.000 1.054 230 F N 2.500 122.345 119.950 -0.175 0.000 3.152 230 F HA 0.456 4.984 4.527 0.001 0.000 0.367 230 F C -0.463 175.159 175.800 -0.297 0.000 1.272 230 F CA -1.204 56.604 58.000 -0.320 0.000 1.172 230 F CB 1.039 39.657 39.000 -0.637 0.000 1.552 230 F HN -0.180 nan 8.300 nan 0.000 0.616 231 K N 5.859 125.921 120.400 -0.563 0.000 2.436 231 K HA 0.194 4.514 4.320 0.001 0.000 0.275 231 K C 1.302 177.648 176.600 -0.423 0.000 0.999 231 K CA -0.078 55.976 56.287 -0.387 0.000 0.980 231 K CB 1.130 33.439 32.500 -0.320 0.000 0.919 231 K HN 0.694 nan 8.250 nan 0.000 0.484 232 I N 2.001 122.411 120.570 -0.266 0.000 2.226 232 I HA -0.316 3.854 4.170 0.001 0.000 0.245 232 I C 2.304 178.177 176.117 -0.406 0.000 1.100 232 I CA 1.393 62.459 61.300 -0.392 0.000 1.374 232 I CB -0.347 37.468 38.000 -0.309 0.000 1.057 232 I HN 0.808 nan 8.210 nan 0.000 0.413 233 A N 0.724 123.380 122.820 -0.273 0.000 1.986 233 A HA -0.212 4.109 4.320 0.001 0.000 0.220 233 A C 2.297 179.755 177.584 -0.210 0.000 1.171 233 A CA 1.595 53.511 52.037 -0.200 0.000 0.640 233 A CB -0.748 18.164 19.000 -0.147 0.000 0.811 233 A HN 0.395 nan 8.150 nan 0.000 0.451 234 L N -2.223 118.800 121.223 -0.334 0.000 2.044 234 L HA -0.143 4.197 4.340 0.001 0.000 0.205 234 L C 2.515 179.302 176.870 -0.138 0.000 1.075 234 L CA 1.692 56.310 54.840 -0.371 0.000 0.747 234 L CB -0.468 41.076 42.059 -0.858 0.000 0.903 234 L HN 0.605 nan 8.230 nan 0.000 0.435 235 H N -1.207 117.736 119.070 -0.212 0.000 2.489 235 H HA -0.143 4.413 4.556 0.000 0.000 0.293 235 H C 2.230 177.572 175.328 0.023 0.000 1.066 235 H CA 0.695 56.839 56.048 0.159 0.000 1.305 235 H CB 0.466 30.363 29.762 0.225 0.000 1.386 235 H HN 0.381 nan 8.280 nan 0.000 0.551 236 Q N 0.380 120.166 119.800 -0.023 0.000 2.016 236 Q HA -0.154 4.187 4.340 0.001 0.000 0.200 236 Q C 2.337 178.395 176.000 0.097 0.000 0.978 236 Q CA 0.781 56.606 55.803 0.037 0.000 0.833 236 Q CB -0.058 28.657 28.738 -0.038 0.000 0.895 236 Q HN 0.336 nan 8.270 nan 0.000 0.427 237 K N 1.135 121.570 120.400 0.058 0.000 2.063 237 K HA -0.198 4.122 4.320 0.001 0.000 0.208 237 K C 1.337 178.006 176.600 0.114 0.000 1.048 237 K CA 1.513 57.841 56.287 0.067 0.000 0.928 237 K CB -0.049 32.472 32.500 0.035 0.000 0.713 237 K HN 0.137 nan 8.250 nan 0.000 0.442 238 D N 1.017 121.522 120.400 0.175 0.000 2.097 238 D HA -0.136 4.505 4.640 0.001 0.000 0.195 238 D C 2.070 178.494 176.300 0.206 0.000 0.989 238 D CA 0.897 55.023 54.000 0.209 0.000 0.827 238 D CB -0.203 40.773 40.800 0.294 0.000 0.966 238 D HN 0.224 nan 8.370 nan 0.000 0.456 239 L N 0.978 122.353 121.223 0.255 0.000 2.261 239 L HA -0.134 4.206 4.340 0.001 0.000 0.216 239 L C 2.160 179.105 176.870 0.125 0.000 1.114 239 L CA 0.615 55.570 54.840 0.191 0.000 0.777 239 L CB -0.428 41.754 42.059 0.205 0.000 0.910 239 L HN 0.121 nan 8.230 nan 0.000 0.440 240 N N 0.395 119.165 118.700 0.116 0.000 2.270 240 N HA -0.122 4.619 4.740 0.001 0.000 0.181 240 N C 2.006 177.557 175.510 0.068 0.000 1.016 240 N CA 0.560 53.658 53.050 0.081 0.000 0.870 240 N CB 0.224 38.754 38.487 0.071 0.000 0.979 240 N HN 0.316 nan 8.380 nan 0.000 0.431 241 L N 0.883 122.152 121.223 0.076 0.000 2.027 241 L HA -0.117 4.223 4.340 0.001 0.000 0.206 241 L C 2.667 179.567 176.870 0.050 0.000 1.074 241 L CA 1.218 56.094 54.840 0.059 0.000 0.745 241 L CB -0.489 41.609 42.059 0.065 0.000 0.898 241 L HN 0.166 nan 8.230 nan 0.000 0.433 242 A N 0.132 122.991 122.820 0.064 0.000 1.865 242 A HA -0.212 4.108 4.320 0.001 0.000 0.217 242 A C 2.213 179.819 177.584 0.037 0.000 1.191 242 A CA 1.674 53.742 52.037 0.051 0.000 0.623 242 A CB -0.843 18.196 19.000 0.065 0.000 0.826 242 A HN 0.372 nan 8.150 nan 0.000 0.444 243 L N -0.882 120.366 121.223 0.042 0.000 2.093 243 L HA -0.198 4.142 4.340 0.001 0.000 0.208 243 L C 2.861 179.745 176.870 0.023 0.000 1.085 243 L CA 1.055 55.913 54.840 0.030 0.000 0.755 243 L CB -0.436 41.642 42.059 0.033 0.000 0.904 243 L HN 0.391 nan 8.230 nan 0.000 0.435 244 Q N -0.596 119.220 119.800 0.027 0.000 2.123 244 Q HA -0.088 4.253 4.340 0.001 0.000 0.199 244 Q C 2.462 178.469 176.000 0.011 0.000 0.966 244 Q CA 1.335 57.150 55.803 0.020 0.000 0.845 244 Q CB -0.164 28.588 28.738 0.023 0.000 0.907 244 Q HN 0.424 nan 8.270 nan 0.000 0.439 245 S N 1.239 116.946 115.700 0.012 0.000 2.355 245 S HA -0.099 4.371 4.470 0.001 0.000 0.222 245 S C 2.050 176.652 174.600 0.002 0.000 1.031 245 S CA 1.024 59.225 58.200 0.003 0.000 0.993 245 S CB -0.251 62.952 63.200 0.005 0.000 0.859 245 S HN 0.502 nan 8.310 nan 0.000 0.453 246 A N 1.855 124.680 122.820 0.007 0.000 1.908 246 A HA -0.205 4.115 4.320 0.001 0.000 0.218 246 A C 2.037 179.622 177.584 0.002 0.000 1.181 246 A CA 2.000 54.040 52.037 0.005 0.000 0.627 246 A CB -0.571 18.434 19.000 0.007 0.000 0.818 246 A HN 0.489 nan 8.150 nan 0.000 0.445 247 K N -0.466 119.937 120.400 0.004 0.000 2.057 247 K HA -0.054 4.266 4.320 0.001 0.000 0.206 247 K C 2.114 178.714 176.600 -0.000 0.000 1.050 247 K CA 1.199 57.487 56.287 0.003 0.000 0.935 247 K CB -0.309 32.195 32.500 0.006 0.000 0.715 247 K HN 0.368 nan 8.250 nan 0.000 0.439 248 A N 0.939 123.758 122.820 -0.001 0.000 1.929 248 A HA -0.028 4.293 4.320 0.001 0.000 0.216 248 A C 1.873 179.452 177.584 -0.008 0.000 1.176 248 A CA 0.968 53.002 52.037 -0.005 0.000 0.628 248 A CB -0.282 18.713 19.000 -0.009 0.000 0.816 248 A HN 0.318 nan 8.150 nan 0.000 0.444 249 L N -1.135 120.084 121.223 -0.007 0.000 2.592 249 L HA 0.318 4.659 4.340 0.001 0.000 0.227 249 L C 1.150 178.016 176.870 -0.007 0.000 1.127 249 L CA 0.341 55.175 54.840 -0.009 0.000 0.884 249 L CB -0.229 41.825 42.059 -0.009 0.000 1.065 249 L HN 0.469 nan 8.230 nan 0.000 0.457 250 A N 0.800 123.617 122.820 -0.005 0.000 2.578 250 A HA -0.187 4.133 4.320 0.001 0.000 0.298 250 A C -0.225 177.356 177.584 -0.005 0.000 1.472 250 A CA 0.504 52.538 52.037 -0.005 0.000 0.734 250 A CB -2.191 16.805 19.000 -0.005 0.000 1.091 250 A HN 0.322 nan 8.150 nan 0.000 0.426 251 L N 0.605 121.826 121.223 -0.004 0.000 2.329 251 L HA 0.488 4.829 4.340 0.001 0.000 0.279 251 L C 0.550 177.417 176.870 -0.004 0.000 1.014 251 L CA -0.847 53.990 54.840 -0.004 0.000 0.814 251 L CB 1.627 43.684 42.059 -0.003 0.000 1.257 251 L HN 0.543 nan 8.230 nan 0.000 0.424 252 N N 4.259 122.956 118.700 -0.006 0.000 2.558 252 N HA 0.276 5.017 4.740 0.001 0.000 0.233 252 N C -1.142 174.362 175.510 -0.009 0.000 1.038 252 N CA -0.195 52.850 53.050 -0.008 0.000 0.934 252 N CB 0.509 38.990 38.487 -0.009 0.000 1.175 252 N HN 0.513 nan 8.380 nan 0.000 0.512 253 L N 6.483 127.701 121.223 -0.008 0.000 2.417 253 L HA 0.346 4.687 4.340 0.001 0.000 0.258 253 L C -1.126 175.734 176.870 -0.016 0.000 1.088 253 L CA -1.441 53.392 54.840 -0.010 0.000 0.975 253 L CB 1.387 43.443 42.059 -0.005 0.000 1.341 253 L HN 0.329 nan 8.230 nan 0.000 0.431 254 P HA -0.132 nan 4.420 nan 0.000 0.214 254 P C 0.750 178.028 177.300 -0.037 0.000 1.162 254 P CA 1.312 64.396 63.100 -0.026 0.000 0.879 254 P CB 0.367 32.052 31.700 -0.025 0.000 0.786 255 N N -0.848 117.827 118.700 -0.041 0.000 2.331 255 N HA -0.053 4.687 4.740 0.001 0.000 0.180 255 N C 1.785 177.252 175.510 -0.071 0.000 1.019 255 N CA 1.200 54.215 53.050 -0.059 0.000 0.881 255 N CB -1.083 37.369 38.487 -0.058 0.000 0.972 255 N HN 0.178 nan 8.380 nan 0.000 0.435 256 T N 0.636 115.159 114.554 -0.051 0.000 2.777 256 T HA -0.001 4.349 4.350 0.001 0.000 0.266 256 T C 1.989 176.660 174.700 -0.048 0.000 1.040 256 T CA 1.181 63.252 62.100 -0.048 0.000 1.141 256 T CB -0.271 68.589 68.868 -0.013 0.000 0.868 256 T HN 0.288 nan 8.240 nan 0.000 0.444 257 A N 1.612 124.412 122.820 -0.034 0.000 1.883 257 A HA -0.170 4.151 4.320 0.001 0.000 0.217 257 A C 2.557 180.114 177.584 -0.046 0.000 1.186 257 A CA 2.279 54.300 52.037 -0.026 0.000 0.624 257 A CB -1.384 17.605 19.000 -0.019 0.000 0.822 257 A HN 0.479 nan 8.150 nan 0.000 0.444 258 T N -0.825 113.691 114.554 -0.064 0.000 2.708 258 T HA -0.199 4.152 4.350 0.001 0.000 0.266 258 T C 1.892 176.510 174.700 -0.137 0.000 1.037 258 T CA 1.512 63.562 62.100 -0.083 0.000 1.146 258 T CB -0.791 68.028 68.868 -0.082 0.000 0.865 258 T HN 0.555 nan 8.240 nan 0.000 0.435 259 C N 1.220 120.406 119.300 -0.189 0.000 2.403 259 C HA -0.112 4.348 4.460 0.001 0.000 0.277 259 C C 2.942 177.690 174.990 -0.403 0.000 1.248 259 C CA 1.034 59.833 59.018 -0.365 0.000 1.762 259 C CB -1.060 26.449 27.740 -0.386 0.000 2.014 259 C HN 0.552 nan 8.230 nan 0.000 0.486 260 Q N 0.891 120.601 119.800 -0.150 0.000 2.119 260 Q HA -0.134 4.206 4.340 0.001 0.000 0.201 260 Q C 2.083 178.100 176.000 0.029 0.000 0.972 260 Q CA 1.723 57.541 55.803 0.024 0.000 0.847 260 Q CB -0.271 28.502 28.738 0.058 0.000 0.903 260 Q HN 0.552 nan 8.270 nan 0.000 0.433 261 E N -0.009 120.174 120.200 -0.029 0.000 2.106 261 E HA -0.102 4.248 4.350 0.001 0.000 0.192 261 E C 2.057 178.644 176.600 -0.021 0.000 0.984 261 E CA 0.805 57.198 56.400 -0.011 0.000 0.806 261 E CB -0.236 29.449 29.700 -0.024 0.000 0.750 261 E HN 0.430 nan 8.360 nan 0.000 0.458 262 L N -0.175 120.989 121.223 -0.099 0.000 2.083 262 L HA -0.131 4.209 4.340 0.001 0.000 0.209 262 L C 2.309 179.169 176.870 -0.017 0.000 1.083 262 L CA 0.740 55.515 54.840 -0.108 0.000 0.752 262 L CB -0.383 41.546 42.059 -0.216 0.000 0.899 262 L HN 0.028 nan 8.230 nan 0.000 0.433 263 F N 0.554 120.488 119.950 -0.026 0.000 2.293 263 F HA -0.151 4.376 4.527 0.000 0.000 0.300 263 F C 2.373 178.166 175.800 -0.012 0.000 1.086 263 F CA 0.751 58.740 58.000 -0.018 0.000 1.375 263 F CB -0.822 38.169 39.000 -0.015 0.000 1.045 263 F HN 0.164 nan 8.300 nan 0.000 0.516 264 N N -0.529 118.274 118.700 0.171 0.000 2.244 264 N HA -0.115 4.625 4.740 0.001 0.000 0.183 264 N C 1.878 177.428 175.510 0.067 0.000 1.016 264 N CA 1.561 54.668 53.050 0.095 0.000 0.866 264 N CB -0.704 37.820 38.487 0.062 0.000 0.980 264 N HN 0.172 nan 8.380 nan 0.000 0.430 265 T N 0.317 114.906 114.554 0.058 0.000 2.821 265 T HA -0.052 4.299 4.350 0.001 0.000 0.267 265 T C 2.167 176.893 174.700 0.043 0.000 1.046 265 T CA 0.692 62.814 62.100 0.037 0.000 1.139 265 T CB -0.247 68.632 68.868 0.019 0.000 0.871 265 T HN 0.306 nan 8.240 nan 0.000 0.454 266 C N 1.711 121.056 119.300 0.074 0.000 2.436 266 C HA 0.067 4.527 4.460 0.001 0.000 0.277 266 C C 3.205 178.216 174.990 0.035 0.000 1.241 266 C CA 0.421 59.475 59.018 0.061 0.000 1.721 266 C CB -1.417 26.394 27.740 0.119 0.000 2.043 266 C HN 0.641 nan 8.230 nan 0.000 0.472 267 A N 0.660 123.506 122.820 0.044 0.000 1.948 267 A HA -0.042 4.278 4.320 0.001 0.000 0.220 267 A C 2.306 179.898 177.584 0.015 0.000 1.177 267 A CA 2.244 54.291 52.037 0.017 0.000 0.636 267 A CB -0.905 18.106 19.000 0.018 0.000 0.815 267 A HN 0.653 nan 8.150 nan 0.000 0.449 268 A N -0.775 122.058 122.820 0.022 0.000 2.121 268 A HA -0.068 4.253 4.320 0.001 0.000 0.218 268 A C 1.251 178.843 177.584 0.012 0.000 1.154 268 A CA 1.202 53.249 52.037 0.016 0.000 0.679 268 A CB -0.270 18.741 19.000 0.018 0.000 0.795 268 A HN 0.558 nan 8.150 nan 0.000 0.458 269 N N -0.676 118.031 118.700 0.011 0.000 2.497 269 N HA 0.256 4.996 4.740 0.001 0.000 0.284 269 N C 0.481 175.992 175.510 0.002 0.000 1.459 269 N CA 0.558 53.612 53.050 0.007 0.000 0.899 269 N CB 0.718 39.209 38.487 0.007 0.000 1.316 269 N HN 0.463 nan 8.380 nan 0.000 0.500 270 G N 0.542 109.342 108.800 0.001 0.000 2.295 270 G HA2 -0.250 3.711 3.960 0.001 0.000 0.287 270 G HA3 -0.250 3.711 3.960 0.001 0.000 0.287 270 G C 0.791 175.685 174.900 -0.011 0.000 1.055 270 G CA 0.419 45.517 45.100 -0.003 0.000 0.922 270 G HN 0.503 nan 8.290 nan 0.000 0.503 271 G N -1.109 107.681 108.800 -0.017 0.000 3.228 271 G HA2 0.352 4.312 3.960 0.001 0.000 0.245 271 G HA3 0.352 4.312 3.960 0.001 0.000 0.245 271 G C 1.488 176.364 174.900 -0.039 0.000 1.051 271 G CA 1.352 46.432 45.100 -0.033 0.000 0.809 271 G HN 0.560 nan 8.290 nan 0.000 0.531 272 S N 0.871 116.548 115.700 -0.038 0.000 2.387 272 S HA -0.124 4.347 4.470 0.001 0.000 0.230 272 S C 2.020 176.570 174.600 -0.083 0.000 1.035 272 S CA 1.040 59.201 58.200 -0.065 0.000 1.014 272 S CB -0.028 63.142 63.200 -0.050 0.000 0.836 272 S HN 0.265 nan 8.310 nan 0.000 0.466 273 Q N 0.218 119.985 119.800 -0.055 0.000 2.246 273 Q HA 0.348 4.689 4.340 0.001 0.000 0.202 273 Q C 0.083 176.063 176.000 -0.032 0.000 0.883 273 Q CA 0.078 55.849 55.803 -0.053 0.000 0.952 273 Q CB -0.024 28.694 28.738 -0.032 0.000 1.078 273 Q HN 0.499 nan 8.270 nan 0.000 0.493 274 L N -0.242 120.968 121.223 -0.022 0.000 2.376 274 L HA 0.357 4.698 4.340 0.001 0.000 0.267 274 L C 0.365 177.263 176.870 0.047 0.000 1.035 274 L CA -1.139 53.720 54.840 0.032 0.000 0.800 274 L CB 0.599 42.673 42.059 0.026 0.000 1.290 274 L HN -0.113 nan 8.230 nan 0.000 0.462 275 D N -1.155 119.334 120.400 0.149 0.000 2.424 275 D HA -0.034 4.607 4.640 0.001 0.000 0.244 275 D C 1.319 177.819 176.300 0.333 0.000 1.134 275 D CA 0.160 54.294 54.000 0.222 0.000 0.881 275 D CB 0.621 41.610 40.800 0.315 0.000 1.191 275 D HN 0.589 nan 8.370 nan 0.000 0.445 276 H N 0.775 120.002 119.070 0.263 0.000 2.566 276 H HA -0.089 4.467 4.556 0.001 0.000 0.285 276 H C 1.304 176.845 175.328 0.355 0.000 1.041 276 H CA 0.569 56.803 56.048 0.310 0.000 1.207 276 H CB -0.091 29.969 29.762 0.495 0.000 1.353 276 H HN 0.281 nan 8.280 nan 0.000 0.604 277 S N 0.343 116.383 115.700 0.568 0.000 2.522 277 S HA 0.171 4.641 4.470 0.001 0.000 0.227 277 S C 1.408 176.167 174.600 0.266 0.000 0.986 277 S CA -0.119 58.355 58.200 0.457 0.000 0.929 277 S CB 0.013 63.539 63.200 0.543 0.000 0.769 277 S HN 0.616 nan 8.310 nan 0.000 0.529 281 Q N 0.755 120.525 119.800 -0.050 0.000 2.170 281 Q HA -0.075 4.265 4.340 0.001 0.000 0.203 281 Q C 2.162 178.158 176.000 -0.007 0.000 0.976 281 Q CA 1.912 57.692 55.803 -0.039 0.000 0.858 281 Q CB -0.143 28.527 28.738 -0.113 0.000 0.907 281 Q HN 0.800 nan 8.270 nan 0.000 0.433 282 A N 0.710 123.526 122.820 -0.007 0.000 1.902 282 A HA -0.156 4.165 4.320 0.001 0.000 0.217 282 A C 1.981 179.568 177.584 0.005 0.000 1.181 282 A CA 1.179 53.215 52.037 -0.001 0.000 0.623 282 A CB -0.400 18.593 19.000 -0.010 0.000 0.818 282 A HN 0.243 nan 8.150 nan 0.000 0.443 283 L N -0.372 120.856 121.223 0.009 0.000 2.240 283 L HA -0.069 4.271 4.340 0.001 0.000 0.211 283 L C 2.308 179.206 176.870 0.046 0.000 1.106 283 L CA 1.430 56.283 54.840 0.022 0.000 0.793 283 L CB -0.476 41.597 42.059 0.023 0.000 0.927 283 L HN 0.416 nan 8.230 nan 0.000 0.446 284 E N -0.390 119.844 120.200 0.056 0.000 2.072 284 E HA -0.159 4.191 4.350 0.001 0.000 0.191 284 E C 0.954 177.593 176.600 0.064 0.000 0.985 284 E CA 0.356 56.804 56.400 0.081 0.000 0.801 284 E CB -0.071 29.678 29.700 0.080 0.000 0.750 284 E HN 0.166 nan 8.360 nan 0.000 0.452 288 N N 0.827 119.577 118.700 0.084 0.000 2.727 288 N HA -0.199 4.541 4.740 0.001 0.000 0.251 288 N C -0.646 174.945 175.510 0.135 0.000 1.040 288 N CA 1.598 54.696 53.050 0.080 0.000 0.712 288 N CB -1.603 36.920 38.487 0.060 0.000 0.912 288 N HN 0.877 nan 8.380 nan 0.000 0.545 289 H N 0.122 119.204 119.070 0.021 0.000 3.188 289 H HA 0.244 4.800 4.556 0.001 0.000 0.325 289 H C -0.687 174.658 175.328 0.027 0.000 1.033 289 H CA -0.414 55.646 56.048 0.020 0.000 1.443 289 H CB 0.697 30.468 29.762 0.014 0.000 1.968 289 H HN 0.206 nan 8.280 nan 0.000 0.449 290 K N 2.876 123.233 120.400 -0.073 0.000 2.209 290 K HA 0.497 4.818 4.320 0.001 0.000 0.238 290 K C -0.231 176.414 176.600 0.074 0.000 1.028 290 K CA -0.749 55.557 56.287 0.032 0.000 0.935 290 K CB 1.190 33.692 32.500 0.002 0.000 1.162 290 K HN 0.363 nan 8.250 nan 0.000 0.485 291 L N 0.000 121.285 121.223 0.103 0.000 2.949 291 L HA 0.000 4.340 4.340 0.001 0.000 0.249 291 L CA 0.000 54.904 54.840 0.107 0.000 0.813 291 L CB 0.000 42.102 42.059 0.072 0.000 0.961 291 L HN 0.000 nan 8.230 nan 0.000 0.502