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 3e9z_1_B DATA FIRST_RESID 4 DATA SEQUENCE SVTANIENVK KVAHHIQKLT SIVPEIGIIC GXXXGKLADG VKDKITIPYT DATA SEQUENCE KIPNFPQTXX XXXSGNLIFG TLSGRKVVVM QGRFHMYEGY SNDTVALPIR DATA SEQUENCE VMKLLGVKIL MVSNAAGGLN RSLKLGDFVI LKDHIYLPGL GLNNILVGPN DATA SEQUENCE QEAFGTRFPA LSNAYDRDLR KLAVQVAEEN GFGNLVHQGV YVMNGGPCYE DATA SEQUENCE TPAECTMLLN MGCDVVGMST IPEVVIARHC GIQVFAVSLV TNISVLDVEX DATA SEQUENCE XXXXXHEEVL ATGAQRAELM QSWFEKIIEK LPKD 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 4 S HA 0.000 nan 4.470 nan 0.000 0.327 4 S C 0.000 174.559 174.600 -0.068 0.000 1.055 4 S CA 0.000 58.166 58.200 -0.057 0.000 1.107 4 S CB 0.000 63.161 63.200 -0.064 0.000 0.593 5 V N 2.045 121.904 119.914 -0.092 0.000 2.488 5 V HA 0.745 4.865 4.120 0.001 0.000 0.277 5 V C 0.408 176.440 176.094 -0.104 0.000 1.046 5 V CA 0.080 62.328 62.300 -0.087 0.000 0.986 5 V CB 0.345 32.118 31.823 -0.083 0.000 0.989 5 V HN 0.913 nan 8.190 nan 0.000 0.475 6 T N 6.014 120.524 114.554 -0.075 0.000 2.934 6 T HA 0.278 4.628 4.350 0.001 0.000 0.306 6 T C 0.922 175.572 174.700 -0.084 0.000 1.042 6 T CA 0.596 62.653 62.100 -0.072 0.000 1.145 6 T CB 0.955 69.799 68.868 -0.040 0.000 0.982 6 T HN 1.367 nan 8.240 nan 0.000 0.544 7 A N 4.048 126.799 122.820 -0.115 0.000 3.033 7 A HA 0.224 4.544 4.320 0.001 0.000 0.250 7 A C 0.843 178.400 177.584 -0.046 0.000 1.633 7 A CA -0.871 51.074 52.037 -0.153 0.000 1.290 7 A CB -0.975 17.870 19.000 -0.258 0.000 1.048 7 A HN 0.845 nan 8.150 nan 0.000 0.648 8 N N -0.779 117.955 118.700 0.056 0.000 2.447 8 N HA 0.259 4.999 4.740 0.001 0.000 0.271 8 N C 0.675 176.373 175.510 0.314 0.000 1.226 8 N CA -0.896 52.267 53.050 0.188 0.000 0.980 8 N CB 0.237 38.775 38.487 0.085 0.000 1.206 8 N HN 0.007 nan 8.380 nan 0.000 0.558 9 I N -0.079 120.641 120.570 0.250 0.000 2.264 9 I HA -0.239 3.932 4.170 0.001 0.000 0.248 9 I C 1.517 177.669 176.117 0.059 0.000 1.111 9 I CA 1.684 63.023 61.300 0.065 0.000 1.382 9 I CB -0.543 37.344 38.000 -0.188 0.000 1.060 9 I HN 0.629 nan 8.210 nan 0.000 0.418 10 E N 0.511 120.737 120.200 0.042 0.000 2.031 10 E HA -0.181 4.169 4.350 0.001 0.000 0.193 10 E C 2.016 178.630 176.600 0.022 0.000 0.994 10 E CA 1.586 58.001 56.400 0.025 0.000 0.800 10 E CB -0.378 29.334 29.700 0.021 0.000 0.752 10 E HN 0.491 nan 8.360 nan 0.000 0.447 11 N N 0.028 118.744 118.700 0.027 0.000 2.171 11 N HA -0.094 4.647 4.740 0.001 0.000 0.184 11 N C 1.877 177.387 175.510 0.001 0.000 1.021 11 N CA 0.908 53.961 53.050 0.004 0.000 0.854 11 N CB -0.430 38.047 38.487 -0.018 0.000 0.994 11 N HN 0.012 nan 8.380 nan 0.000 0.426 12 V N 1.727 121.665 119.914 0.041 0.000 2.332 12 V HA -0.219 3.901 4.120 0.001 0.000 0.248 12 V C 2.281 178.372 176.094 -0.005 0.000 1.055 12 V CA 1.509 63.842 62.300 0.055 0.000 1.038 12 V CB -0.408 31.550 31.823 0.225 0.000 0.651 12 V HN 0.298 nan 8.190 nan 0.000 0.450 13 K N -0.097 120.263 120.400 -0.066 0.000 2.026 13 K HA -0.207 4.113 4.320 0.001 0.000 0.208 13 K C 2.302 178.613 176.600 -0.481 0.000 1.048 13 K CA 1.606 57.678 56.287 -0.359 0.000 0.929 13 K CB -0.211 32.138 32.500 -0.252 0.000 0.713 13 K HN 0.415 nan 8.250 nan 0.000 0.439 14 K N 0.355 120.671 120.400 -0.139 0.000 2.009 14 K HA -0.154 4.167 4.320 0.001 0.000 0.210 14 K C 2.072 178.696 176.600 0.040 0.000 1.049 14 K CA 1.558 57.847 56.287 0.003 0.000 0.929 14 K CB -0.194 32.327 32.500 0.035 0.000 0.714 14 K HN -0.051 nan 8.250 nan 0.000 0.440 15 V N 1.228 121.162 119.914 0.034 0.000 2.295 15 V HA -0.265 3.855 4.120 0.001 0.000 0.246 15 V C 2.343 178.515 176.094 0.130 0.000 1.049 15 V CA 2.025 64.395 62.300 0.117 0.000 1.024 15 V CB -0.739 31.176 31.823 0.154 0.000 0.648 15 V HN 0.395 nan 8.190 nan 0.000 0.447 16 A N -0.626 122.217 122.820 0.039 0.000 1.892 16 A HA -0.307 4.013 4.320 0.001 0.000 0.218 16 A C 1.989 179.619 177.584 0.076 0.000 1.188 16 A CA 2.399 54.458 52.037 0.036 0.000 0.631 16 A CB -0.989 17.994 19.000 -0.029 0.000 0.822 16 A HN 0.756 nan 8.150 nan 0.000 0.447 17 H N -2.551 116.569 119.070 0.084 0.000 2.387 17 H HA -0.152 4.405 4.556 0.001 0.000 0.299 17 H C 2.195 177.554 175.328 0.051 0.000 1.090 17 H CA 1.110 57.190 56.048 0.052 0.000 1.332 17 H CB -0.158 29.636 29.762 0.053 0.000 1.386 17 H HN 0.706 nan 8.280 nan 0.000 0.516 18 H N 1.132 120.275 119.070 0.122 0.000 2.321 18 H HA -0.113 4.443 4.556 0.001 0.000 0.300 18 H C 2.181 177.517 175.328 0.015 0.000 1.087 18 H CA 1.610 57.695 56.048 0.062 0.000 1.319 18 H CB 0.003 29.798 29.762 0.054 0.000 1.379 18 H HN 0.313 nan 8.280 nan 0.000 0.501 19 I N 0.902 121.479 120.570 0.012 0.000 2.286 19 I HA -0.275 3.895 4.170 0.001 0.000 0.248 19 I C 2.482 178.467 176.117 -0.220 0.000 1.115 19 I CA 1.169 62.402 61.300 -0.112 0.000 1.392 19 I CB -0.283 37.714 38.000 -0.005 0.000 1.065 19 I HN 0.326 nan 8.210 nan 0.000 0.418 20 Q N 0.459 120.190 119.800 -0.115 0.000 2.364 20 Q HA -0.164 4.177 4.340 0.001 0.000 0.207 20 Q C 1.841 177.758 176.000 -0.139 0.000 0.970 20 Q CA 0.942 56.674 55.803 -0.117 0.000 0.888 20 Q CB 0.042 28.775 28.738 -0.008 0.000 0.951 20 Q HN 0.419 nan 8.270 nan 0.000 0.469 21 K N -0.286 120.013 120.400 -0.168 0.000 2.400 21 K HA 0.071 4.391 4.320 0.001 0.000 0.194 21 K C 1.381 177.854 176.600 -0.211 0.000 1.033 21 K CA 0.346 56.529 56.287 -0.174 0.000 1.021 21 K CB 0.475 32.871 32.500 -0.173 0.000 0.808 21 K HN 0.149 nan 8.250 nan 0.000 0.505 22 L N -0.805 120.258 121.223 -0.266 0.000 2.470 22 L HA 0.113 4.453 4.340 0.001 0.000 0.219 22 L C 0.926 177.663 176.870 -0.221 0.000 1.071 22 L CA 0.276 54.974 54.840 -0.235 0.000 0.850 22 L CB 0.769 42.678 42.059 -0.251 0.000 1.040 22 L HN -0.033 nan 8.230 nan 0.000 0.475 23 T N -1.789 112.590 114.554 -0.292 0.000 2.903 23 T HA 0.268 4.619 4.350 0.001 0.000 0.299 23 T C 0.715 175.276 174.700 -0.231 0.000 1.093 23 T CA -0.089 61.833 62.100 -0.298 0.000 1.002 23 T CB 1.816 70.359 68.868 -0.543 0.000 1.127 23 T HN 0.096 nan 8.240 nan 0.000 0.488 24 S N 2.596 118.206 115.700 -0.150 0.000 2.517 24 S HA 0.278 4.748 4.470 0.001 0.000 0.214 24 S C 0.743 175.298 174.600 -0.075 0.000 0.991 24 S CA -0.206 57.937 58.200 -0.096 0.000 0.906 24 S CB -0.557 62.607 63.200 -0.059 0.000 0.789 24 S HN 0.681 nan 8.310 nan 0.000 0.513 25 I N 3.101 123.621 120.570 -0.084 0.000 2.581 25 I HA 0.080 4.250 4.170 0.001 0.000 0.285 25 I C -0.508 175.630 176.117 0.035 0.000 1.129 25 I CA -0.144 61.161 61.300 0.008 0.000 1.397 25 I CB 0.716 38.781 38.000 0.109 0.000 1.399 25 I HN 0.001 nan 8.210 nan 0.000 0.537 26 V N 9.733 129.682 119.914 0.058 0.000 2.353 26 V HA 0.222 4.343 4.120 0.001 0.000 0.264 26 V C -1.987 174.178 176.094 0.118 0.000 1.049 26 V CA -1.634 60.714 62.300 0.081 0.000 0.896 26 V CB 0.437 32.288 31.823 0.048 0.000 1.025 26 V HN 0.575 nan 8.190 nan 0.000 0.475 27 P HA 0.292 nan 4.420 nan 0.000 0.276 27 P C 0.309 177.660 177.300 0.086 0.000 1.230 27 P CA -0.166 63.024 63.100 0.149 0.000 0.776 27 P CB 1.281 33.086 31.700 0.175 0.000 0.888 28 E N 1.366 121.598 120.200 0.054 0.000 2.340 28 E HA 0.168 4.518 4.350 0.001 0.000 0.198 28 E C 0.285 176.896 176.600 0.019 0.000 0.961 28 E CA 0.312 56.731 56.400 0.032 0.000 0.905 28 E CB 0.277 29.989 29.700 0.020 0.000 0.884 28 E HN 0.438 nan 8.360 nan 0.000 0.491 29 I N 0.548 121.127 120.570 0.015 0.000 2.498 29 I HA 0.356 4.526 4.170 0.001 0.000 0.290 29 I C -0.014 176.102 176.117 -0.001 0.000 1.032 29 I CA -0.883 60.418 61.300 0.001 0.000 1.073 29 I CB 2.196 40.190 38.000 -0.010 0.000 1.251 29 I HN -0.131 nan 8.210 nan 0.000 0.426 30 G N 6.503 115.304 108.800 0.002 0.000 2.416 30 G HA2 0.826 4.787 3.960 0.001 0.000 0.329 30 G HA3 0.826 4.787 3.960 0.001 0.000 0.329 30 G C -0.943 173.970 174.900 0.022 0.000 1.173 30 G CA -0.451 44.644 45.100 -0.008 0.000 0.929 30 G HN 0.474 nan 8.290 nan 0.000 0.475 31 I N 1.632 122.215 120.570 0.022 0.000 2.499 31 I HA 0.339 4.509 4.170 0.001 0.000 0.288 31 I C -0.624 175.523 176.117 0.050 0.000 1.048 31 I CA -0.627 60.721 61.300 0.079 0.000 1.062 31 I CB 2.453 40.519 38.000 0.110 0.000 1.238 31 I HN 0.214 nan 8.210 nan 0.000 0.426 32 I N 5.198 125.808 120.570 0.067 0.000 2.328 32 I HA 0.254 4.424 4.170 0.001 0.000 0.287 32 I C -0.262 175.869 176.117 0.023 0.000 1.012 32 I CA -0.462 60.861 61.300 0.038 0.000 1.195 32 I CB 1.166 39.182 38.000 0.027 0.000 1.350 32 I HN 0.556 nan 8.210 nan 0.000 0.464 33 C N 6.069 125.368 119.300 -0.002 0.000 2.624 33 C HA 0.349 4.809 4.460 0.001 0.000 0.397 33 C C 1.357 176.343 174.990 -0.007 0.000 1.331 33 C CA -0.410 58.587 59.018 -0.035 0.000 1.716 33 C CB -0.963 26.753 27.740 -0.040 0.000 2.452 33 C HN 0.923 nan 8.230 nan 0.000 0.586 39 K N 0.031 120.407 120.400 -0.040 0.000 2.148 39 K HA 0.093 4.413 4.320 0.001 0.000 0.204 39 K C 2.349 178.930 176.600 -0.032 0.000 1.050 39 K CA 0.801 57.070 56.287 -0.030 0.000 0.942 39 K CB -0.130 32.358 32.500 -0.021 0.000 0.724 39 K HN 0.211 nan 8.250 nan 0.000 0.446 40 L N 1.667 122.858 121.223 -0.054 0.000 1.991 40 L HA -0.302 4.038 4.340 0.001 0.000 0.221 40 L C 2.243 179.100 176.870 -0.021 0.000 1.079 40 L CA 2.255 57.069 54.840 -0.043 0.000 0.778 40 L CB -1.185 40.827 42.059 -0.077 0.000 0.893 40 L HN 0.202 nan 8.230 nan 0.000 0.437 41 A N -0.958 121.843 122.820 -0.031 0.000 1.940 41 A HA -0.308 4.012 4.320 0.001 0.000 0.221 41 A C 1.961 179.536 177.584 -0.015 0.000 1.190 41 A CA 2.216 54.237 52.037 -0.027 0.000 0.647 41 A CB -0.967 18.010 19.000 -0.038 0.000 0.821 41 A HN 0.654 nan 8.150 nan 0.000 0.457 42 D N -0.671 119.720 120.400 -0.014 0.000 2.178 42 D HA -0.096 4.544 4.640 0.001 0.000 0.201 42 D C 1.949 178.250 176.300 0.002 0.000 0.980 42 D CA 1.444 55.440 54.000 -0.007 0.000 0.842 42 D CB -0.623 40.173 40.800 -0.007 0.000 0.948 42 D HN 0.511 nan 8.370 nan 0.000 0.472 43 G N 0.577 109.380 108.800 0.006 0.000 2.598 43 G HA2 -0.015 3.945 3.960 0.001 0.000 0.215 43 G HA3 -0.015 3.945 3.960 0.001 0.000 0.215 43 G C 0.795 175.705 174.900 0.017 0.000 1.131 43 G CA -0.074 45.035 45.100 0.015 0.000 0.785 43 G HN 0.123 nan 8.290 nan 0.000 0.539 44 V N 1.169 121.091 119.914 0.013 0.000 2.585 44 V HA 0.164 4.284 4.120 0.001 0.000 0.296 44 V C 0.260 176.366 176.094 0.020 0.000 1.035 44 V CA 0.134 62.444 62.300 0.017 0.000 1.084 44 V CB 0.957 32.787 31.823 0.011 0.000 0.953 44 V HN 0.232 nan 8.190 nan 0.000 0.483 45 K N 2.813 123.228 120.400 0.025 0.000 2.156 45 K HA 0.388 4.709 4.320 0.001 0.000 0.250 45 K C -0.238 176.380 176.600 0.029 0.000 0.955 45 K CA -0.815 55.487 56.287 0.024 0.000 0.855 45 K CB 0.963 33.476 32.500 0.022 0.000 1.101 45 K HN 0.703 nan 8.250 nan 0.000 0.434 46 D N 1.577 121.992 120.400 0.025 0.000 2.686 46 D HA -0.180 4.460 4.640 0.001 0.000 0.235 46 D C -0.571 175.753 176.300 0.040 0.000 1.160 46 D CA 1.141 55.157 54.000 0.027 0.000 0.645 46 D CB -1.036 39.779 40.800 0.026 0.000 1.039 46 D HN 0.571 nan 8.370 nan 0.000 0.423 47 K N -0.231 120.194 120.400 0.041 0.000 2.110 47 K HA 0.655 4.975 4.320 0.001 0.000 0.263 47 K C 0.172 176.809 176.600 0.061 0.000 0.975 47 K CA -0.754 55.570 56.287 0.061 0.000 0.895 47 K CB 1.696 34.224 32.500 0.047 0.000 1.060 47 K HN 0.072 nan 8.250 nan 0.000 0.448 48 I N 2.324 122.955 120.570 0.102 0.000 2.377 48 I HA 0.167 4.337 4.170 0.001 0.000 0.293 48 I C -0.525 175.665 176.117 0.121 0.000 0.987 48 I CA -0.949 60.404 61.300 0.087 0.000 1.185 48 I CB 1.994 40.032 38.000 0.064 0.000 1.341 48 I HN 0.660 nan 8.210 nan 0.000 0.455 49 T N 7.234 121.828 114.554 0.065 0.000 2.756 49 T HA 0.535 4.886 4.350 0.001 0.000 0.290 49 T C 0.003 174.728 174.700 0.042 0.000 0.985 49 T CA -0.244 61.884 62.100 0.047 0.000 0.955 49 T CB 0.572 69.442 68.868 0.003 0.000 0.930 49 T HN 0.303 nan 8.240 nan 0.000 0.451 50 I N 6.025 126.635 120.570 0.067 0.000 2.371 50 I HA 0.296 4.466 4.170 0.001 0.000 0.282 50 I C -2.373 173.741 176.117 -0.006 0.000 1.031 50 I CA -2.680 58.651 61.300 0.051 0.000 1.180 50 I CB 1.387 39.451 38.000 0.106 0.000 1.336 50 I HN 0.256 nan 8.210 nan 0.000 0.467 51 P HA -0.010 nan 4.420 nan 0.000 0.268 51 P C 0.160 177.471 177.300 0.019 0.000 1.205 51 P CA -0.019 63.030 63.100 -0.086 0.000 0.771 51 P CB 0.356 32.032 31.700 -0.039 0.000 0.858 52 Y N 0.798 121.085 120.300 -0.020 0.000 2.256 52 Y HA -0.190 4.361 4.550 0.001 0.000 0.288 52 Y C 2.402 178.346 175.900 0.074 0.000 1.155 52 Y CA 1.811 59.915 58.100 0.006 0.000 1.203 52 Y CB -2.261 36.345 38.460 0.243 0.000 0.980 52 Y HN 0.359 nan 8.280 nan 0.000 0.530 53 T N -2.355 112.326 114.554 0.211 0.000 2.977 53 T HA -0.117 4.233 4.350 0.001 0.000 0.271 53 T C 1.361 176.125 174.700 0.107 0.000 1.105 53 T CA 0.986 63.174 62.100 0.147 0.000 1.116 53 T CB -0.065 68.861 68.868 0.096 0.000 0.878 53 T HN 0.056 nan 8.240 nan 0.000 0.509 54 K N 0.771 121.232 120.400 0.101 0.000 2.387 54 K HA 0.390 4.710 4.320 0.001 0.000 0.198 54 K C 0.188 176.863 176.600 0.123 0.000 1.022 54 K CA -0.054 56.293 56.287 0.101 0.000 1.128 54 K CB 0.255 32.813 32.500 0.098 0.000 0.853 54 K HN 0.518 nan 8.250 nan 0.000 0.523 55 I N 3.059 123.682 120.570 0.088 0.000 2.359 55 I HA 0.203 4.373 4.170 0.001 0.000 0.284 55 I C -2.479 173.635 176.117 -0.005 0.000 1.018 55 I CA -2.463 58.864 61.300 0.044 0.000 1.173 55 I CB 1.395 39.417 38.000 0.036 0.000 1.326 55 I HN -0.299 nan 8.210 nan 0.000 0.462 56 P HA 0.041 nan 4.420 nan 0.000 0.264 56 P C -0.045 177.242 177.300 -0.023 0.000 1.183 56 P CA 0.507 63.532 63.100 -0.127 0.000 0.763 56 P CB 0.220 31.778 31.700 -0.237 0.000 0.807 57 N N -1.325 117.377 118.700 0.003 0.000 2.900 57 N HA -0.256 4.484 4.740 0.001 0.000 0.240 57 N C -0.297 175.210 175.510 -0.004 0.000 0.953 57 N CA 0.293 53.338 53.050 -0.008 0.000 0.950 57 N CB -1.765 36.710 38.487 -0.021 0.000 1.102 57 N HN 0.351 nan 8.380 nan 0.000 0.593 58 F N 1.829 121.726 119.950 -0.090 0.000 2.399 58 F HA 0.384 4.912 4.527 0.001 0.000 0.342 58 F C -1.861 173.845 175.800 -0.157 0.000 1.106 58 F CA -2.090 55.830 58.000 -0.135 0.000 1.196 58 F CB 0.782 39.736 39.000 -0.076 0.000 1.163 58 F HN -0.191 nan 8.300 nan 0.000 0.547 59 P HA 0.026 nan 4.420 nan 0.000 0.269 59 P C -1.454 175.902 177.300 0.093 0.000 1.209 59 P CA -0.058 62.732 63.100 -0.517 0.000 0.776 59 P CB 0.454 31.245 31.700 -1.514 0.000 0.876 60 Q N 1.093 121.060 119.800 0.277 0.000 2.293 60 Q HA 0.503 4.844 4.340 0.001 0.000 0.261 60 Q C -0.010 176.267 176.000 0.461 0.000 0.960 60 Q CA -0.038 56.016 55.803 0.419 0.000 0.882 60 Q CB 2.067 30.973 28.738 0.280 0.000 1.275 60 Q HN 0.345 nan 8.270 nan 0.000 0.445 68 G N 1.961 110.566 108.800 -0.324 0.000 2.664 68 G HA2 0.510 4.470 3.960 0.001 0.000 0.242 68 G HA3 0.510 4.470 3.960 0.001 0.000 0.242 68 G C -0.303 173.838 174.900 -1.265 0.000 1.225 68 G CA -0.233 44.404 45.100 -0.770 0.000 0.849 68 G HN 0.705 nan 8.290 nan 0.000 0.581 69 N N -0.667 117.466 118.700 -0.946 0.000 2.240 69 N HA 0.332 5.072 4.740 0.001 0.000 0.302 69 N C -1.416 173.917 175.510 -0.296 0.000 1.106 69 N CA -0.662 52.041 53.050 -0.578 0.000 0.778 69 N CB 2.453 40.783 38.487 -0.261 0.000 1.431 69 N HN 0.163 nan 8.380 nan 0.000 0.479 70 L N 2.333 123.517 121.223 -0.065 0.000 2.264 70 L HA 0.523 4.863 4.340 0.001 0.000 0.289 70 L C -0.391 176.452 176.870 -0.045 0.000 1.044 70 L CA -0.266 54.582 54.840 0.013 0.000 0.807 70 L CB 0.397 42.511 42.059 0.093 0.000 1.192 70 L HN 0.436 nan 8.230 nan 0.000 0.425 71 I N 5.024 125.488 120.570 -0.177 0.000 2.355 71 I HA 0.315 4.485 4.170 0.001 0.000 0.288 71 I C -0.806 175.170 176.117 -0.235 0.000 0.999 71 I CA -0.441 60.798 61.300 -0.102 0.000 1.163 71 I CB 0.958 38.916 38.000 -0.071 0.000 1.316 71 I HN 0.342 nan 8.210 nan 0.000 0.454 72 F N 3.841 123.790 119.950 -0.002 0.000 2.458 72 F HA 0.856 5.383 4.527 0.001 0.000 0.330 72 F C 0.887 176.688 175.800 0.002 0.000 1.082 72 F CA -0.248 57.754 58.000 0.003 0.000 0.995 72 F CB 1.990 40.989 39.000 -0.001 0.000 1.170 72 F HN 0.552 nan 8.300 nan 0.000 0.478 73 G N 0.232 109.135 108.800 0.172 0.000 2.344 73 G HA2 0.430 4.390 3.960 0.001 0.000 0.282 73 G HA3 0.430 4.390 3.960 0.001 0.000 0.282 73 G C -1.396 173.547 174.900 0.072 0.000 1.281 73 G CA -0.415 44.746 45.100 0.102 0.000 0.877 73 G HN 0.758 nan 8.290 nan 0.000 0.494 74 T N -2.040 112.544 114.554 0.049 0.000 2.918 74 T HA 0.759 5.109 4.350 0.001 0.000 0.286 74 T C -1.205 173.513 174.700 0.030 0.000 1.026 74 T CA -0.705 61.418 62.100 0.038 0.000 1.031 74 T CB 2.016 70.904 68.868 0.033 0.000 1.046 74 T HN 1.247 nan 8.240 nan 0.000 0.479 75 L N 2.226 123.465 121.223 0.027 0.000 2.470 75 L HA 0.567 4.908 4.340 0.001 0.000 0.268 75 L C 0.298 177.182 176.870 0.024 0.000 0.964 75 L CA 0.314 55.170 54.840 0.028 0.000 0.839 75 L CB 1.771 43.849 42.059 0.032 0.000 1.276 75 L HN 1.046 nan 8.230 nan 0.000 0.403 76 S N 3.374 119.090 115.700 0.026 0.000 3.549 76 S HA -0.138 4.332 4.470 0.001 0.000 0.366 76 S C 1.143 175.751 174.600 0.014 0.000 1.012 76 S CA 1.348 59.560 58.200 0.021 0.000 1.141 76 S CB -1.778 61.434 63.200 0.019 0.000 0.910 76 S HN 1.913 nan 8.310 nan 0.000 0.471 77 G N -0.222 108.587 108.800 0.016 0.000 2.153 77 G HA2 -0.324 3.636 3.960 0.001 0.000 0.252 77 G HA3 -0.324 3.636 3.960 0.001 0.000 0.252 77 G C -0.089 174.818 174.900 0.012 0.000 0.994 77 G CA 0.482 45.590 45.100 0.013 0.000 0.698 77 G HN 0.621 nan 8.290 nan 0.000 0.521 78 R N -0.140 120.368 120.500 0.014 0.000 2.670 78 R HA 0.434 4.774 4.340 0.001 0.000 0.289 78 R C 0.070 176.385 176.300 0.024 0.000 0.965 78 R CA -0.894 55.214 56.100 0.013 0.000 0.899 78 R CB 1.180 31.481 30.300 0.001 0.000 1.173 78 R HN 0.279 nan 8.270 nan 0.000 0.456 79 K N 1.634 122.053 120.400 0.033 0.000 2.379 79 K HA 0.256 4.577 4.320 0.001 0.000 0.284 79 K C 0.278 176.908 176.600 0.050 0.000 1.044 79 K CA -0.266 56.054 56.287 0.055 0.000 0.974 79 K CB 0.794 33.334 32.500 0.068 0.000 0.962 79 K HN 0.426 nan 8.250 nan 0.000 0.474 80 V N -0.196 119.746 119.914 0.047 0.000 2.962 80 V HA 0.618 4.738 4.120 0.001 0.000 0.313 80 V C -0.926 175.120 176.094 -0.079 0.000 1.099 80 V CA -1.032 61.268 62.300 0.000 0.000 0.971 80 V CB 1.927 33.746 31.823 -0.007 0.000 1.028 80 V HN 0.442 nan 8.190 nan 0.000 0.430 81 V N 4.027 123.831 119.914 -0.183 0.000 2.448 81 V HA 0.745 4.865 4.120 0.001 0.000 0.295 81 V C -0.674 175.251 176.094 -0.281 0.000 1.025 81 V CA -0.236 61.763 62.300 -0.502 0.000 0.859 81 V CB 1.841 33.292 31.823 -0.620 0.000 0.988 81 V HN 0.919 nan 8.190 nan 0.000 0.431 82 V N 8.074 127.819 119.914 -0.281 0.000 2.384 82 V HA 0.453 4.573 4.120 0.001 0.000 0.287 82 V C 0.238 176.279 176.094 -0.087 0.000 1.020 82 V CA -0.486 61.739 62.300 -0.126 0.000 0.850 82 V CB 1.706 33.478 31.823 -0.085 0.000 0.987 82 V HN 0.885 nan 8.190 nan 0.000 0.436 83 M N 4.395 123.992 119.600 -0.006 0.000 2.105 83 M HA 0.320 4.800 4.480 0.001 0.000 0.350 83 M C -0.044 176.291 176.300 0.057 0.000 1.308 83 M CA 0.150 55.508 55.300 0.097 0.000 1.108 83 M CB 0.700 33.386 32.600 0.144 0.000 1.622 83 M HN 0.659 nan 8.290 nan 0.000 0.468 84 Q N 3.043 122.859 119.800 0.026 0.000 2.466 84 Q HA 0.504 4.844 4.340 0.001 0.000 0.242 84 Q C -0.640 175.313 176.000 -0.080 0.000 1.046 84 Q CA -0.305 55.466 55.803 -0.053 0.000 0.841 84 Q CB 1.050 29.722 28.738 -0.110 0.000 1.193 84 Q HN 0.959 nan 8.270 nan 0.000 0.508 85 G N 3.410 112.194 108.800 -0.027 0.000 3.306 85 G HA2 -0.102 3.858 3.960 0.001 0.000 0.672 85 G HA3 -0.102 3.858 3.960 0.001 0.000 0.672 85 G C -1.056 173.758 174.900 -0.143 0.000 1.212 85 G CA -0.991 44.071 45.100 -0.065 0.000 1.150 85 G HN 0.563 nan 8.290 nan 0.000 0.509 86 R N 0.602 120.907 120.500 -0.326 0.000 2.782 86 R HA 0.811 5.151 4.340 0.001 0.000 0.258 86 R C -0.764 175.006 176.300 -0.882 0.000 1.055 86 R CA -0.953 54.850 56.100 -0.495 0.000 1.065 86 R CB 1.191 31.213 30.300 -0.462 0.000 1.172 86 R HN 0.264 nan 8.270 nan 0.000 0.510 87 F N 0.846 120.487 119.950 -0.514 0.000 2.325 87 F HA 0.301 4.828 4.527 0.000 0.000 0.369 87 F C -0.023 175.561 175.800 -0.360 0.000 1.095 87 F CA -0.766 56.901 58.000 -0.555 0.000 1.082 87 F CB 0.779 39.301 39.000 -0.797 0.000 1.289 87 F HN 0.356 nan 8.300 nan 0.000 0.462 88 H N 3.175 122.245 119.070 -0.000 0.000 2.548 88 H HA 0.192 4.748 4.556 0.000 0.000 0.331 88 H C 1.202 176.390 175.328 -0.234 0.000 1.093 88 H CA -0.627 55.240 56.048 -0.301 0.000 1.367 88 H CB 1.116 30.287 29.762 -0.985 0.000 1.455 88 H HN 0.525 nan 8.280 nan 0.000 0.519 89 M N 2.115 121.702 119.600 -0.023 0.000 2.202 89 M HA -0.168 4.312 4.480 0.001 0.000 0.262 89 M C 1.610 177.910 176.300 -0.000 0.000 1.063 89 M CA 1.407 56.728 55.300 0.036 0.000 1.097 89 M CB -0.782 31.871 32.600 0.089 0.000 1.382 89 M HN 0.791 nan 8.290 nan 0.000 0.413 90 Y N 0.391 120.760 120.300 0.115 0.000 2.403 90 Y HA -0.010 4.541 4.550 0.000 0.000 0.291 90 Y C 1.734 177.634 175.900 -0.000 0.000 1.143 90 Y CA 0.518 58.640 58.100 0.036 0.000 1.257 90 Y CB -1.309 37.151 38.460 -0.000 0.000 0.984 90 Y HN 0.183 nan 8.280 nan 0.000 0.550 91 E N 0.639 120.776 120.200 -0.105 0.000 2.347 91 E HA 0.059 4.409 4.350 0.001 0.000 0.196 91 E C 1.792 178.219 176.600 -0.288 0.000 1.008 91 E CA 0.984 57.296 56.400 -0.147 0.000 0.852 91 E CB -0.270 29.266 29.700 -0.274 0.000 0.783 91 E HN 0.739 nan 8.360 nan 0.000 0.505 92 G N 0.559 109.235 108.800 -0.208 0.000 2.163 92 G HA2 -0.241 3.720 3.960 0.001 0.000 0.213 92 G HA3 -0.241 3.720 3.960 0.001 0.000 0.213 92 G C -0.148 174.651 174.900 -0.169 0.000 0.991 92 G CA -0.198 44.801 45.100 -0.168 0.000 0.653 92 G HN 0.129 nan 8.290 nan 0.000 0.518 93 Y N 2.366 122.665 120.300 -0.001 0.000 2.578 93 Y HA 0.414 4.964 4.550 0.000 0.000 0.339 93 Y C 1.559 177.430 175.900 -0.048 0.000 1.231 93 Y CA 0.124 58.213 58.100 -0.018 0.000 1.461 93 Y CB 0.624 39.090 38.460 0.011 0.000 1.323 93 Y HN 0.412 nan 8.280 nan 0.000 0.590 94 S N 1.214 116.974 115.700 0.100 0.000 2.632 94 S HA 0.146 4.616 4.470 0.001 0.000 0.267 94 S C 0.936 175.517 174.600 -0.031 0.000 1.276 94 S CA -0.781 57.424 58.200 0.009 0.000 0.998 94 S CB 0.772 63.956 63.200 -0.026 0.000 0.953 94 S HN 0.681 nan 8.310 nan 0.000 0.547 95 N N 1.709 120.383 118.700 -0.044 0.000 2.061 95 N HA -0.149 4.591 4.740 0.001 0.000 0.193 95 N C 1.177 176.608 175.510 -0.131 0.000 1.030 95 N CA 1.809 54.817 53.050 -0.070 0.000 0.856 95 N CB -0.743 37.708 38.487 -0.060 0.000 1.023 95 N HN 0.691 nan 8.380 nan 0.000 0.424 96 D N -0.050 120.266 120.400 -0.139 0.000 2.144 96 D HA -0.074 4.566 4.640 0.001 0.000 0.199 96 D C 1.500 177.630 176.300 -0.282 0.000 0.984 96 D CA 1.086 54.972 54.000 -0.189 0.000 0.834 96 D CB -0.205 40.505 40.800 -0.150 0.000 0.955 96 D HN 0.260 nan 8.370 nan 0.000 0.465 97 T N 0.809 115.191 114.554 -0.287 0.000 2.746 97 T HA -0.083 4.268 4.350 0.001 0.000 0.267 97 T C 2.245 176.550 174.700 -0.659 0.000 1.039 97 T CA 0.573 62.379 62.100 -0.490 0.000 1.142 97 T CB -0.052 68.585 68.868 -0.385 0.000 0.866 97 T HN -0.020 nan 8.240 nan 0.000 0.444 98 V N 1.311 120.981 119.914 -0.406 0.000 2.591 98 V HA -0.004 4.117 4.120 0.001 0.000 0.249 98 V C 2.754 178.650 176.094 -0.330 0.000 1.053 98 V CA 1.385 63.477 62.300 -0.346 0.000 1.068 98 V CB -0.950 30.784 31.823 -0.149 0.000 0.689 98 V HN 0.483 nan 8.190 nan 0.000 0.462 99 A N -0.218 122.419 122.820 -0.304 0.000 1.970 99 A HA -0.083 4.238 4.320 0.001 0.000 0.216 99 A C 2.165 179.533 177.584 -0.360 0.000 1.170 99 A CA 1.465 53.329 52.037 -0.288 0.000 0.645 99 A CB -0.421 18.423 19.000 -0.260 0.000 0.816 99 A HN 0.474 nan 8.150 nan 0.000 0.447 100 L N 0.168 121.131 121.223 -0.433 0.000 2.012 100 L HA -0.102 4.238 4.340 0.001 0.000 0.210 100 L C -0.794 175.832 176.870 -0.407 0.000 1.073 100 L CA 2.109 56.681 54.840 -0.446 0.000 0.748 100 L CB -0.738 41.019 42.059 -0.503 0.000 0.891 100 L HN 0.196 nan 8.230 nan 0.000 0.431 101 P HA -0.153 nan 4.420 nan 0.000 0.218 101 P C 1.739 178.978 177.300 -0.101 0.000 1.149 101 P CA 1.247 64.195 63.100 -0.253 0.000 0.817 101 P CB -0.075 31.471 31.700 -0.257 0.000 0.785 102 I N -0.577 119.898 120.570 -0.159 0.000 2.202 102 I HA -0.148 4.022 4.170 0.001 0.000 0.242 102 I C 2.228 178.272 176.117 -0.122 0.000 1.091 102 I CA 1.540 62.774 61.300 -0.111 0.000 1.368 102 I CB -1.406 36.519 38.000 -0.126 0.000 1.058 102 I HN 0.014 nan 8.210 nan 0.000 0.410 103 R N 0.304 120.654 120.500 -0.251 0.000 2.115 103 R HA -0.070 4.271 4.340 0.001 0.000 0.230 103 R C 2.374 178.624 176.300 -0.083 0.000 1.111 103 R CA 0.829 56.718 56.100 -0.353 0.000 0.976 103 R CB -0.340 29.369 30.300 -0.986 0.000 0.870 103 R HN 0.201 nan 8.270 nan 0.000 0.445 104 V N 1.327 121.208 119.914 -0.056 0.000 2.343 104 V HA -0.263 3.858 4.120 0.001 0.000 0.247 104 V C 2.320 178.477 176.094 0.105 0.000 1.051 104 V CA 1.730 64.070 62.300 0.066 0.000 1.036 104 V CB -0.337 31.569 31.823 0.139 0.000 0.654 104 V HN 0.325 nan 8.190 nan 0.000 0.451 105 M N -0.417 119.232 119.600 0.081 0.000 2.149 105 M HA -0.226 4.254 4.480 0.001 0.000 0.261 105 M C 2.301 178.652 176.300 0.086 0.000 1.064 105 M CA 1.958 57.309 55.300 0.086 0.000 1.102 105 M CB -0.421 32.207 32.600 0.046 0.000 1.369 105 M HN 0.210 nan 8.290 nan 0.000 0.408 106 K N 1.222 121.671 120.400 0.081 0.000 2.026 106 K HA -0.086 4.235 4.320 0.001 0.000 0.208 106 K C 1.557 178.230 176.600 0.121 0.000 1.048 106 K CA 1.589 57.940 56.287 0.106 0.000 0.929 106 K CB -0.570 32.026 32.500 0.159 0.000 0.713 106 K HN 0.312 nan 8.250 nan 0.000 0.439 107 L N 0.391 121.703 121.223 0.149 0.000 2.141 107 L HA -0.096 4.245 4.340 0.001 0.000 0.209 107 L C 2.158 179.089 176.870 0.101 0.000 1.094 107 L CA 0.889 55.801 54.840 0.119 0.000 0.763 107 L CB -0.388 41.738 42.059 0.112 0.000 0.908 107 L HN 0.200 nan 8.230 nan 0.000 0.437 108 L N -0.540 120.753 121.223 0.117 0.000 2.465 108 L HA -0.003 4.337 4.340 0.001 0.000 0.224 108 L C 1.554 178.491 176.870 0.112 0.000 1.145 108 L CA 0.874 55.792 54.840 0.130 0.000 0.834 108 L CB -0.337 41.843 42.059 0.202 0.000 0.944 108 L HN 0.538 nan 8.230 nan 0.000 0.451 109 G N -1.002 107.853 108.800 0.092 0.000 2.229 109 G HA2 -0.214 3.746 3.960 0.001 0.000 0.189 109 G HA3 -0.214 3.746 3.960 0.001 0.000 0.189 109 G C 0.247 175.183 174.900 0.060 0.000 1.000 109 G CA -0.205 44.937 45.100 0.070 0.000 0.663 109 G HN -0.003 nan 8.290 nan 0.000 0.493 110 V N 1.270 121.224 119.914 0.067 0.000 2.584 110 V HA 0.162 4.283 4.120 0.001 0.000 0.303 110 V C 1.447 177.560 176.094 0.031 0.000 1.035 110 V CA 1.769 64.097 62.300 0.046 0.000 1.172 110 V CB 1.203 33.051 31.823 0.042 0.000 0.896 110 V HN 0.483 nan 8.190 nan 0.000 0.486 111 K N 4.217 124.628 120.400 0.018 0.000 2.399 111 K HA 0.433 4.753 4.320 0.001 0.000 0.196 111 K C -0.009 176.590 176.600 -0.001 0.000 1.117 111 K CA 0.230 56.522 56.287 0.008 0.000 0.965 111 K CB 0.711 33.213 32.500 0.004 0.000 0.983 111 K HN 0.509 nan 8.250 nan 0.000 0.531 112 I N 2.095 122.663 120.570 -0.004 0.000 2.466 112 I HA 0.222 4.392 4.170 0.001 0.000 0.289 112 I C -1.462 174.656 176.117 0.001 0.000 1.026 112 I CA -1.200 60.094 61.300 -0.009 0.000 1.078 112 I CB 2.080 40.061 38.000 -0.030 0.000 1.249 112 I HN -0.095 nan 8.210 nan 0.000 0.429 113 L N 7.798 129.026 121.223 0.009 0.000 2.287 113 L HA 0.570 4.910 4.340 0.001 0.000 0.287 113 L C -0.808 176.093 176.870 0.053 0.000 1.022 113 L CA -0.031 54.821 54.840 0.021 0.000 0.814 113 L CB 1.074 43.135 42.059 0.004 0.000 1.217 113 L HN 0.523 nan 8.230 nan 0.000 0.420 114 M N 6.155 125.803 119.600 0.080 0.000 2.205 114 M HA 0.550 5.030 4.480 0.001 0.000 0.344 114 M C -0.999 175.431 176.300 0.217 0.000 1.085 114 M CA -0.676 54.713 55.300 0.149 0.000 1.001 114 M CB 1.957 34.610 32.600 0.088 0.000 1.626 114 M HN 0.477 nan 8.290 nan 0.000 0.442 115 V N 3.153 123.163 119.914 0.160 0.000 2.789 115 V HA 0.848 4.969 4.120 0.001 0.000 0.311 115 V C -0.794 175.368 176.094 0.113 0.000 1.073 115 V CA -0.244 62.130 62.300 0.123 0.000 0.921 115 V CB 2.460 34.297 31.823 0.024 0.000 1.009 115 V HN 0.977 nan 8.190 nan 0.000 0.426 116 S N 4.233 119.976 115.700 0.073 0.000 2.638 116 S HA 0.886 5.356 4.470 0.001 0.000 0.302 116 S C -0.786 173.832 174.600 0.029 0.000 1.096 116 S CA -0.543 57.676 58.200 0.032 0.000 0.953 116 S CB 1.992 65.151 63.200 -0.068 0.000 1.107 116 S HN 1.479 nan 8.310 nan 0.000 0.503 117 N N -0.472 118.264 118.700 0.061 0.000 2.934 117 N HA 0.664 5.404 4.740 0.001 0.000 0.253 117 N C -1.427 174.169 175.510 0.144 0.000 1.466 117 N CA -0.822 52.290 53.050 0.103 0.000 0.858 117 N CB 1.026 39.570 38.487 0.095 0.000 1.459 117 N HN 0.945 nan 8.380 nan 0.000 0.532 118 A N -0.503 122.411 122.820 0.156 0.000 2.306 118 A HA 0.919 5.239 4.320 0.001 0.000 0.314 118 A C -0.460 177.236 177.584 0.186 0.000 1.164 118 A CA -0.101 52.028 52.037 0.153 0.000 0.822 118 A CB 0.258 19.332 19.000 0.122 0.000 1.130 118 A HN 1.156 nan 8.150 nan 0.000 0.496 119 A N 0.989 123.908 122.820 0.165 0.000 2.556 119 A HA 0.792 5.112 4.320 0.001 0.000 0.294 119 A C 0.094 177.725 177.584 0.079 0.000 1.091 119 A CA -0.094 52.032 52.037 0.148 0.000 0.704 119 A CB 1.172 20.296 19.000 0.206 0.000 1.300 119 A HN 1.860 nan 8.150 nan 0.000 0.406 120 G N 0.028 108.854 108.800 0.042 0.000 2.353 120 G HA2 0.505 4.465 3.960 0.001 0.000 0.284 120 G HA3 0.505 4.465 3.960 0.001 0.000 0.284 120 G C 0.404 175.295 174.900 -0.015 0.000 1.172 120 G CA 0.244 45.348 45.100 0.008 0.000 0.854 120 G HN 1.297 nan 8.290 nan 0.000 0.485 121 G N 1.425 110.209 108.800 -0.027 0.000 2.372 121 G HA2 0.355 4.315 3.960 0.001 0.000 0.286 121 G HA3 0.355 4.315 3.960 0.001 0.000 0.286 121 G C 0.882 175.754 174.900 -0.047 0.000 1.153 121 G CA -0.461 44.613 45.100 -0.043 0.000 0.985 121 G HN 0.550 nan 8.290 nan 0.000 0.429 122 L N 2.533 123.728 121.223 -0.045 0.000 2.145 122 L HA 0.083 4.423 4.340 0.001 0.000 0.201 122 L C 1.662 178.508 176.870 -0.039 0.000 1.075 122 L CA -0.100 54.716 54.840 -0.040 0.000 0.773 122 L CB -0.265 41.772 42.059 -0.037 0.000 0.936 122 L HN 0.454 nan 8.230 nan 0.000 0.451 123 N N 1.387 120.060 118.700 -0.045 0.000 2.359 123 N HA -0.115 4.625 4.740 0.001 0.000 0.261 123 N C 0.729 176.207 175.510 -0.053 0.000 1.267 123 N CA 0.300 53.323 53.050 -0.045 0.000 0.864 123 N CB 0.784 39.237 38.487 -0.057 0.000 1.063 123 N HN 0.065 nan 8.380 nan 0.000 0.474 124 R N 1.618 122.097 120.500 -0.034 0.000 2.316 124 R HA -0.045 4.295 4.340 0.001 0.000 0.202 124 R C 1.460 177.741 176.300 -0.031 0.000 1.029 124 R CA 0.594 56.676 56.100 -0.030 0.000 1.018 124 R CB -0.531 29.758 30.300 -0.018 0.000 0.888 124 R HN 0.700 nan 8.270 nan 0.000 0.471 125 S N -0.627 115.051 115.700 -0.036 0.000 2.575 125 S HA 0.152 4.622 4.470 0.001 0.000 0.215 125 S C 0.879 175.440 174.600 -0.064 0.000 0.966 125 S CA -0.346 57.843 58.200 -0.019 0.000 0.911 125 S CB 0.002 63.215 63.200 0.021 0.000 0.780 125 S HN 0.056 nan 8.310 nan 0.000 0.514 126 L N 1.803 122.945 121.223 -0.136 0.000 2.395 126 L HA 0.448 4.788 4.340 0.001 0.000 0.269 126 L C 0.125 176.936 176.870 -0.098 0.000 1.133 126 L CA -0.363 54.350 54.840 -0.213 0.000 0.812 126 L CB 0.807 42.731 42.059 -0.226 0.000 1.125 126 L HN 0.118 nan 8.230 nan 0.000 0.452 127 K N 2.096 122.453 120.400 -0.070 0.000 2.259 127 K HA 0.431 4.751 4.320 0.001 0.000 0.249 127 K C -0.979 175.586 176.600 -0.059 0.000 0.942 127 K CA -1.227 55.035 56.287 -0.041 0.000 0.816 127 K CB 2.042 34.536 32.500 -0.011 0.000 1.155 127 K HN 0.167 nan 8.250 nan 0.000 0.428 128 L N 1.912 123.101 121.223 -0.056 0.000 2.653 128 L HA -0.056 4.284 4.340 0.001 0.000 0.288 128 L C 1.276 178.093 176.870 -0.088 0.000 1.243 128 L CA 2.137 56.940 54.840 -0.062 0.000 0.906 128 L CB -0.494 41.533 42.059 -0.054 0.000 1.154 128 L HN 1.005 nan 8.230 nan 0.000 0.498 129 G N 2.260 110.996 108.800 -0.107 0.000 2.168 129 G HA2 -0.264 3.696 3.960 0.001 0.000 0.263 129 G HA3 -0.264 3.696 3.960 0.001 0.000 0.263 129 G C 0.301 174.987 174.900 -0.358 0.000 0.977 129 G CA 0.295 45.279 45.100 -0.195 0.000 0.659 129 G HN 0.663 nan 8.290 nan 0.000 0.533 130 D N -0.382 119.889 120.400 -0.214 0.000 2.368 130 D HA 0.484 5.124 4.640 0.001 0.000 0.240 130 D C 0.544 176.741 176.300 -0.171 0.000 1.169 130 D CA 0.187 54.082 54.000 -0.174 0.000 0.906 130 D CB 0.251 41.080 40.800 0.049 0.000 1.187 130 D HN 0.187 nan 8.370 nan 0.000 0.435 131 F N 0.136 120.236 119.950 0.250 0.000 2.427 131 F HA 0.343 4.871 4.527 0.000 0.000 0.346 131 F C 0.174 176.186 175.800 0.353 0.000 1.120 131 F CA -0.944 57.248 58.000 0.320 0.000 1.033 131 F CB 1.345 40.587 39.000 0.403 0.000 1.126 131 F HN -0.152 nan 8.300 nan 0.000 0.462 132 V N 5.685 125.880 119.914 0.468 0.000 2.326 132 V HA 0.277 4.397 4.120 0.001 0.000 0.281 132 V C 0.246 176.499 176.094 0.263 0.000 1.015 132 V CA -0.769 61.730 62.300 0.332 0.000 0.823 132 V CB 1.095 33.033 31.823 0.191 0.000 1.009 132 V HN 0.575 nan 8.190 nan 0.000 0.436 133 I N 5.296 126.034 120.570 0.280 0.000 2.598 133 I HA 0.036 4.206 4.170 0.001 0.000 0.284 133 I C -0.028 176.074 176.117 -0.024 0.000 1.140 133 I CA -0.187 61.176 61.300 0.106 0.000 1.420 133 I CB 0.639 38.781 38.000 0.236 0.000 1.387 133 I HN 0.366 nan 8.210 nan 0.000 0.553 134 L N 8.219 129.306 121.223 -0.227 0.000 2.418 134 L HA 0.032 4.372 4.340 0.001 0.000 0.274 134 L C 1.315 177.938 176.870 -0.412 0.000 1.135 134 L CA 0.628 55.202 54.840 -0.444 0.000 0.870 134 L CB 0.319 41.828 42.059 -0.917 0.000 1.154 134 L HN 0.595 nan 8.230 nan 0.000 0.462 135 K N 0.100 120.365 120.400 -0.225 0.000 2.360 135 K HA 0.338 4.659 4.320 0.001 0.000 0.196 135 K C -0.066 176.539 176.600 0.009 0.000 1.049 135 K CA -0.187 56.078 56.287 -0.036 0.000 1.049 135 K CB 0.769 33.294 32.500 0.043 0.000 0.881 135 K HN 0.446 nan 8.250 nan 0.000 0.542 136 D N 0.042 120.352 120.400 -0.149 0.000 2.725 136 D HA 0.177 4.817 4.640 0.001 0.000 0.292 136 D C -1.688 174.614 176.300 0.003 0.000 1.288 136 D CA -0.561 53.446 54.000 0.011 0.000 0.784 136 D CB 1.251 42.072 40.800 0.035 0.000 1.308 136 D HN 0.313 nan 8.370 nan 0.000 0.429 137 H N -0.939 118.248 119.070 0.195 0.000 2.985 137 H HA 0.672 5.228 4.556 0.000 0.000 0.360 137 H C -0.974 174.473 175.328 0.197 0.000 1.221 137 H CA -0.967 55.205 56.048 0.206 0.000 1.121 137 H CB 1.371 31.305 29.762 0.287 0.000 1.854 137 H HN 0.258 nan 8.280 nan 0.000 0.551 138 I N 2.292 123.134 120.570 0.452 0.000 2.439 138 I HA 0.106 4.276 4.170 0.001 0.000 0.285 138 I C -1.167 175.183 176.117 0.388 0.000 1.021 138 I CA -0.621 60.895 61.300 0.360 0.000 1.091 138 I CB 1.955 40.070 38.000 0.193 0.000 1.242 138 I HN 0.583 nan 8.210 nan 0.000 0.439 139 Y N 7.251 127.697 120.300 0.243 0.000 2.907 139 Y HA 0.307 4.857 4.550 0.001 0.000 0.332 139 Y C 0.911 176.862 175.900 0.084 0.000 1.211 139 Y CA -0.673 57.492 58.100 0.108 0.000 1.387 139 Y CB 0.616 39.125 38.460 0.081 0.000 1.396 139 Y HN 0.651 nan 8.280 nan 0.000 0.519 140 L N 4.823 126.154 121.223 0.179 0.000 2.012 140 L HA -0.170 4.170 4.340 0.001 0.000 0.210 140 L C -0.696 176.125 176.870 -0.081 0.000 1.073 140 L CA 1.234 56.100 54.840 0.043 0.000 0.748 140 L CB -1.624 40.465 42.059 0.051 0.000 0.891 140 L HN 0.462 nan 8.230 nan 0.000 0.431 141 P HA -0.154 nan 4.420 nan 0.000 0.216 141 P C 1.537 178.545 177.300 -0.487 0.000 1.150 141 P CA 1.789 64.753 63.100 -0.227 0.000 0.837 141 P CB -0.200 31.434 31.700 -0.109 0.000 0.786 142 G N -0.395 107.751 108.800 -1.090 0.000 2.408 142 G HA2 -0.192 3.768 3.960 0.001 0.000 0.217 142 G HA3 -0.192 3.768 3.960 0.001 0.000 0.217 142 G C 1.456 176.152 174.900 -0.340 0.000 1.150 142 G CA 0.394 44.891 45.100 -1.005 0.000 0.776 142 G HN 0.228 nan 8.290 nan 0.000 0.542 143 L N 0.618 121.718 121.223 -0.204 0.000 2.201 143 L HA 0.073 4.413 4.340 0.001 0.000 0.212 143 L C 2.622 179.451 176.870 -0.069 0.000 1.105 143 L CA 0.833 55.634 54.840 -0.066 0.000 0.775 143 L CB -0.161 41.894 42.059 -0.008 0.000 0.913 143 L HN 0.315 nan 8.230 nan 0.000 0.440 144 G N -1.379 107.360 108.800 -0.102 0.000 3.371 144 G HA2 0.242 4.202 3.960 0.001 0.000 0.248 144 G HA3 0.242 4.202 3.960 0.001 0.000 0.248 144 G C 0.710 175.567 174.900 -0.072 0.000 1.161 144 G CA -0.284 44.774 45.100 -0.070 0.000 0.796 144 G HN 0.193 nan 8.290 nan 0.000 0.539 145 L N -0.504 120.666 121.223 -0.088 0.000 4.793 145 L HA -0.128 4.212 4.340 0.001 0.000 0.404 145 L C 0.144 176.966 176.870 -0.080 0.000 1.022 145 L CA 0.329 55.128 54.840 -0.067 0.000 1.242 145 L CB -1.782 40.255 42.059 -0.038 0.000 2.049 145 L HN 0.312 nan 8.230 nan 0.000 0.637 146 N N 0.251 118.875 118.700 -0.126 0.000 2.389 146 N HA 0.157 4.898 4.740 0.001 0.000 0.260 146 N C 0.313 175.723 175.510 -0.166 0.000 1.191 146 N CA -0.134 52.848 53.050 -0.113 0.000 0.885 146 N CB 0.066 38.505 38.487 -0.080 0.000 1.162 146 N HN 0.378 nan 8.380 nan 0.000 0.512 147 N N 1.557 120.139 118.700 -0.197 0.000 2.492 147 N HA -0.008 4.733 4.740 0.001 0.000 0.262 147 N C 1.282 176.807 175.510 0.025 0.000 1.202 147 N CA -0.015 52.956 53.050 -0.131 0.000 0.926 147 N CB 1.022 39.474 38.487 -0.059 0.000 1.078 147 N HN 0.219 nan 8.380 nan 0.000 0.454 148 I N 3.801 124.462 120.570 0.151 0.000 2.530 148 I HA -0.224 3.946 4.170 0.001 0.000 0.257 148 I C 1.378 177.475 176.117 -0.034 0.000 1.179 148 I CA 1.082 62.413 61.300 0.052 0.000 1.440 148 I CB 0.250 38.278 38.000 0.048 0.000 1.087 148 I HN 0.594 nan 8.210 nan 0.000 0.440 149 L N 0.092 121.292 121.223 -0.039 0.000 2.558 149 L HA 0.100 4.441 4.340 0.001 0.000 0.225 149 L C 0.697 177.507 176.870 -0.099 0.000 1.128 149 L CA -0.358 54.407 54.840 -0.126 0.000 0.868 149 L CB 0.069 42.019 42.059 -0.183 0.000 1.006 149 L HN -0.083 nan 8.230 nan 0.000 0.454 150 V N 1.063 120.942 119.914 -0.058 0.000 2.694 150 V HA 0.362 4.483 4.120 0.001 0.000 0.306 150 V C 0.860 176.920 176.094 -0.057 0.000 1.054 150 V CA 0.868 63.138 62.300 -0.049 0.000 1.161 150 V CB 0.009 31.810 31.823 -0.037 0.000 0.916 150 V HN 0.544 nan 8.190 nan 0.000 0.490 151 G N 5.811 114.579 108.800 -0.052 0.000 2.408 151 G HA2 0.019 3.979 3.960 0.001 0.000 0.682 151 G HA3 0.019 3.979 3.960 0.001 0.000 0.682 151 G C -3.138 171.728 174.900 -0.057 0.000 1.303 151 G CA -0.979 44.091 45.100 -0.049 0.000 0.966 151 G HN 0.661 nan 8.290 nan 0.000 0.560 152 P HA 0.237 nan 4.420 nan 0.000 0.262 152 P C 0.063 177.333 177.300 -0.049 0.000 1.182 152 P CA -0.080 62.995 63.100 -0.042 0.000 0.761 152 P CB 0.391 32.075 31.700 -0.025 0.000 0.795 153 N N 2.699 121.364 118.700 -0.058 0.000 2.492 153 N HA -0.019 4.721 4.740 0.001 0.000 0.262 153 N C -0.296 175.234 175.510 0.034 0.000 1.202 153 N CA 0.074 53.102 53.050 -0.036 0.000 0.926 153 N CB 0.233 38.688 38.487 -0.052 0.000 1.078 153 N HN 0.159 nan 8.380 nan 0.000 0.454 154 Q N 2.708 122.574 119.800 0.109 0.000 2.441 154 Q HA 0.073 4.414 4.340 0.001 0.000 0.234 154 Q C 0.387 176.508 176.000 0.202 0.000 1.078 154 Q CA -0.197 55.715 55.803 0.183 0.000 0.907 154 Q CB 0.907 29.831 28.738 0.310 0.000 1.269 154 Q HN 0.672 nan 8.270 nan 0.000 0.502 155 E N 1.684 121.930 120.200 0.078 0.000 2.118 155 E HA -0.179 4.172 4.350 0.001 0.000 0.195 155 E C 1.497 178.071 176.600 -0.043 0.000 0.992 155 E CA 1.211 57.623 56.400 0.022 0.000 0.804 155 E CB 0.096 29.789 29.700 -0.012 0.000 0.741 155 E HN 0.628 nan 8.360 nan 0.000 0.458 156 A N 0.235 122.986 122.820 -0.116 0.000 1.986 156 A HA -0.178 4.142 4.320 0.001 0.000 0.220 156 A C 1.843 179.178 177.584 -0.415 0.000 1.171 156 A CA 1.349 53.194 52.037 -0.321 0.000 0.640 156 A CB -0.564 18.127 19.000 -0.515 0.000 0.811 156 A HN 0.170 nan 8.150 nan 0.000 0.451 157 F N -1.550 118.376 119.950 -0.039 0.000 2.437 157 F HA 0.421 4.948 4.527 0.000 0.000 0.288 157 F C 1.475 177.104 175.800 -0.285 0.000 1.085 157 F CA 0.734 58.686 58.000 -0.080 0.000 1.430 157 F CB 0.074 39.089 39.000 0.025 0.000 1.120 157 F HN 0.397 nan 8.300 nan 0.000 0.556 158 G N -1.254 107.393 108.800 -0.254 0.000 2.430 158 G HA2 0.350 4.310 3.960 0.001 0.000 0.300 158 G HA3 0.350 4.310 3.960 0.001 0.000 0.300 158 G C -1.335 173.389 174.900 -0.294 0.000 1.330 158 G CA -0.568 44.127 45.100 -0.675 0.000 0.813 158 G HN -0.130 nan 8.290 nan 0.000 0.487 159 T N -1.175 113.276 114.554 -0.173 0.000 2.849 159 T HA 0.372 4.723 4.350 0.001 0.000 0.284 159 T C 1.771 176.544 174.700 0.122 0.000 1.004 159 T CA 0.090 62.207 62.100 0.027 0.000 1.021 159 T CB 1.211 70.100 68.868 0.034 0.000 1.013 159 T HN 0.679 nan 8.240 nan 0.000 0.527 160 R N 1.435 121.891 120.500 -0.073 0.000 2.081 160 R HA 0.044 4.384 4.340 0.001 0.000 0.235 160 R C 0.006 175.999 176.300 -0.513 0.000 1.131 160 R CA 1.715 57.587 56.100 -0.379 0.000 0.960 160 R CB -0.340 29.536 30.300 -0.706 0.000 0.856 160 R HN 0.559 nan 8.270 nan 0.000 0.436 161 F N 1.999 122.004 119.950 0.093 0.000 2.371 161 F HA 0.428 4.955 4.527 0.001 0.000 0.343 161 F C -2.048 173.807 175.800 0.092 0.000 1.150 161 F CA -3.155 54.892 58.000 0.078 0.000 1.220 161 F CB 0.792 39.824 39.000 0.053 0.000 1.475 161 F HN -0.050 nan 8.300 nan 0.000 0.521 162 P HA 0.237 nan 4.420 nan 0.000 0.268 162 P C -0.293 177.104 177.300 0.161 0.000 1.204 162 P CA -0.178 63.042 63.100 0.199 0.000 0.768 162 P CB 0.900 32.739 31.700 0.232 0.000 0.842 163 A N 3.218 126.106 122.820 0.115 0.000 2.363 163 A HA 0.330 4.650 4.320 0.001 0.000 0.270 163 A C 0.610 178.229 177.584 0.058 0.000 1.121 163 A CA -0.472 51.614 52.037 0.082 0.000 0.800 163 A CB -0.137 18.898 19.000 0.058 0.000 1.052 163 A HN 0.643 nan 8.150 nan 0.000 0.493 164 L N 2.128 123.379 121.223 0.046 0.000 2.872 164 L HA 0.126 4.467 4.340 0.001 0.000 0.245 164 L C 0.583 177.439 176.870 -0.024 0.000 1.211 164 L CA -0.044 54.800 54.840 0.006 0.000 1.013 164 L CB 0.070 42.139 42.059 0.017 0.000 1.326 164 L HN 0.619 nan 8.230 nan 0.000 0.525 165 S N 0.897 116.596 115.700 -0.001 0.000 2.533 165 S HA 0.007 4.477 4.470 0.001 0.000 0.282 165 S C 1.003 175.598 174.600 -0.008 0.000 1.304 165 S CA 0.068 58.269 58.200 0.001 0.000 1.063 165 S CB 0.342 63.549 63.200 0.012 0.000 0.881 165 S HN 0.572 nan 8.310 nan 0.000 0.493 166 N N 1.327 120.030 118.700 0.005 0.000 2.725 166 N HA -0.264 4.477 4.740 0.001 0.000 0.249 166 N C 0.855 176.342 175.510 -0.038 0.000 1.103 166 N CA 0.828 53.884 53.050 0.010 0.000 0.707 166 N CB -1.166 37.327 38.487 0.010 0.000 1.043 166 N HN 0.683 nan 8.380 nan 0.000 0.553 167 A N -0.897 121.863 122.820 -0.101 0.000 1.917 167 A HA -0.120 4.200 4.320 0.001 0.000 0.219 167 A C 0.602 177.914 177.584 -0.453 0.000 1.182 167 A CA 1.501 53.358 52.037 -0.300 0.000 0.633 167 A CB -0.410 18.333 19.000 -0.428 0.000 0.819 167 A HN 0.463 nan 8.150 nan 0.000 0.448 168 Y N 1.055 121.358 120.300 0.004 0.000 2.676 168 Y HA 0.228 4.778 4.550 0.000 0.000 0.338 168 Y C 0.217 176.141 175.900 0.041 0.000 1.057 168 Y CA -1.256 56.856 58.100 0.019 0.000 1.314 168 Y CB 0.084 38.549 38.460 0.008 0.000 1.164 168 Y HN 0.276 nan 8.280 nan 0.000 0.509 169 D N 4.235 124.697 120.400 0.104 0.000 2.661 169 D HA -0.131 4.510 4.640 0.001 0.000 0.244 169 D C 1.283 177.644 176.300 0.101 0.000 1.196 169 D CA 0.274 54.319 54.000 0.074 0.000 0.881 169 D CB 0.781 41.607 40.800 0.044 0.000 1.141 169 D HN 0.767 nan 8.370 nan 0.000 0.530 170 R N 3.378 123.925 120.500 0.078 0.000 2.105 170 R HA -0.188 4.153 4.340 0.001 0.000 0.239 170 R C 0.923 177.255 176.300 0.053 0.000 1.135 170 R CA 1.124 57.269 56.100 0.075 0.000 0.967 170 R CB -0.145 30.188 30.300 0.056 0.000 0.861 170 R HN 0.322 nan 8.270 nan 0.000 0.442 171 D N 1.242 121.659 120.400 0.029 0.000 2.117 171 D HA -0.069 4.571 4.640 0.001 0.000 0.198 171 D C 2.161 178.448 176.300 -0.020 0.000 0.982 171 D CA 1.064 55.066 54.000 0.002 0.000 0.828 171 D CB -0.131 40.663 40.800 -0.010 0.000 0.967 171 D HN 0.252 nan 8.370 nan 0.000 0.464 172 L N 0.253 121.465 121.223 -0.018 0.000 2.093 172 L HA -0.100 4.240 4.340 0.001 0.000 0.208 172 L C 2.568 179.392 176.870 -0.077 0.000 1.085 172 L CA 0.940 55.721 54.840 -0.098 0.000 0.755 172 L CB -0.182 41.846 42.059 -0.051 0.000 0.904 172 L HN -0.067 nan 8.230 nan 0.000 0.435 173 R N 0.068 120.625 120.500 0.095 0.000 2.075 173 R HA -0.164 4.176 4.340 0.001 0.000 0.232 173 R C 2.355 178.718 176.300 0.106 0.000 1.126 173 R CA 1.240 57.452 56.100 0.186 0.000 0.963 173 R CB -0.177 30.242 30.300 0.198 0.000 0.858 173 R HN 0.213 nan 8.270 nan 0.000 0.435 174 K N 0.729 121.163 120.400 0.056 0.000 2.032 174 K HA -0.194 4.126 4.320 0.001 0.000 0.209 174 K C 2.012 178.617 176.600 0.007 0.000 1.048 174 K CA 1.346 57.654 56.287 0.035 0.000 0.927 174 K CB -0.168 32.343 32.500 0.018 0.000 0.712 174 K HN 0.021 nan 8.250 nan 0.000 0.441 175 L N 1.233 122.430 121.223 -0.044 0.000 1.989 175 L HA -0.142 4.199 4.340 0.001 0.000 0.211 175 L C 2.279 179.105 176.870 -0.073 0.000 1.071 175 L CA 2.302 57.092 54.840 -0.084 0.000 0.749 175 L CB -1.054 40.912 42.059 -0.154 0.000 0.890 175 L HN 0.267 nan 8.230 nan 0.000 0.431 176 A N -1.153 121.579 122.820 -0.147 0.000 1.917 176 A HA -0.190 4.130 4.320 0.001 0.000 0.219 176 A C 2.290 180.095 177.584 0.368 0.000 1.182 176 A CA 2.259 54.278 52.037 -0.030 0.000 0.633 176 A CB -1.199 17.657 19.000 -0.240 0.000 0.819 176 A HN 0.361 nan 8.150 nan 0.000 0.448 177 V N -0.235 119.815 119.914 0.227 0.000 2.358 177 V HA -0.312 3.808 4.120 0.001 0.000 0.246 177 V C 2.638 178.752 176.094 0.033 0.000 1.047 177 V CA 2.253 64.647 62.300 0.156 0.000 1.035 177 V CB -0.926 30.962 31.823 0.108 0.000 0.658 177 V HN 0.663 nan 8.190 nan 0.000 0.452 178 Q N -0.497 119.316 119.800 0.023 0.000 2.084 178 Q HA -0.171 4.169 4.340 0.001 0.000 0.202 178 Q C 2.334 178.309 176.000 -0.041 0.000 0.978 178 Q CA 1.839 57.630 55.803 -0.020 0.000 0.844 178 Q CB -0.357 28.372 28.738 -0.015 0.000 0.898 178 Q HN 0.538 nan 8.270 nan 0.000 0.426 179 V N 0.964 120.890 119.914 0.020 0.000 2.343 179 V HA -0.279 3.842 4.120 0.001 0.000 0.247 179 V C 2.265 178.264 176.094 -0.159 0.000 1.051 179 V CA 1.749 64.073 62.300 0.040 0.000 1.036 179 V CB -1.019 30.919 31.823 0.191 0.000 0.654 179 V HN 0.408 nan 8.190 nan 0.000 0.451 180 A N -0.199 122.418 122.820 -0.338 0.000 1.865 180 A HA -0.221 4.099 4.320 0.001 0.000 0.217 180 A C 2.195 179.241 177.584 -0.897 0.000 1.191 180 A CA 1.771 53.036 52.037 -1.287 0.000 0.623 180 A CB -0.510 17.826 19.000 -1.108 0.000 0.826 180 A HN 0.523 nan 8.150 nan 0.000 0.444 181 E N 0.158 120.105 120.200 -0.423 0.000 2.070 181 E HA -0.239 4.111 4.350 0.001 0.000 0.197 181 E C 1.881 178.357 176.600 -0.207 0.000 1.004 181 E CA 1.740 57.985 56.400 -0.258 0.000 0.805 181 E CB -0.512 29.103 29.700 -0.141 0.000 0.744 181 E HN 0.801 nan 8.360 nan 0.000 0.451 182 E N 0.265 120.364 120.200 -0.168 0.000 2.150 182 E HA -0.114 4.236 4.350 0.001 0.000 0.193 182 E C 0.971 177.528 176.600 -0.071 0.000 0.985 182 E CA 0.772 57.118 56.400 -0.090 0.000 0.814 182 E CB -0.122 29.548 29.700 -0.050 0.000 0.752 182 E HN 0.208 nan 8.360 nan 0.000 0.466 183 N N -0.750 117.878 118.700 -0.121 0.000 2.251 183 N HA 0.138 4.879 4.740 0.001 0.000 0.217 183 N C 0.155 175.713 175.510 0.079 0.000 1.124 183 N CA 0.482 53.545 53.050 0.023 0.000 0.843 183 N CB 1.536 40.136 38.487 0.189 0.000 1.024 183 N HN 0.165 nan 8.380 nan 0.000 0.501 184 G N 0.909 109.671 108.800 -0.063 0.000 2.160 184 G HA2 -0.276 3.685 3.960 0.001 0.000 0.244 184 G HA3 -0.276 3.685 3.960 0.001 0.000 0.244 184 G C 0.136 175.093 174.900 0.095 0.000 1.022 184 G CA 0.479 45.587 45.100 0.013 0.000 0.741 184 G HN 0.513 nan 8.290 nan 0.000 0.508 185 F N -2.220 117.681 119.950 -0.081 0.000 2.811 185 F HA 0.563 5.090 4.527 0.000 0.000 0.342 185 F C 1.349 177.068 175.800 -0.134 0.000 1.203 185 F CA -0.166 57.775 58.000 -0.099 0.000 1.173 185 F CB -0.151 38.796 39.000 -0.089 0.000 1.094 185 F HN 0.086 nan 8.300 nan 0.000 0.510 186 G N 1.380 110.002 108.800 -0.298 0.000 2.462 186 G HA2 -0.288 3.673 3.960 0.001 0.000 0.220 186 G HA3 -0.288 3.673 3.960 0.001 0.000 0.220 186 G C 1.281 176.095 174.900 -0.142 0.000 1.121 186 G CA 1.100 46.053 45.100 -0.244 0.000 0.758 186 G HN 0.401 nan 8.290 nan 0.000 0.559 187 N N 0.507 119.156 118.700 -0.084 0.000 2.453 187 N HA -0.014 4.726 4.740 0.001 0.000 0.183 187 N C 1.905 177.364 175.510 -0.085 0.000 1.041 187 N CA 0.532 53.534 53.050 -0.079 0.000 0.900 187 N CB -0.098 38.370 38.487 -0.031 0.000 0.961 187 N HN 0.355 nan 8.380 nan 0.000 0.443 188 L N 0.261 121.471 121.223 -0.021 0.000 2.567 188 L HA 0.171 4.511 4.340 0.001 0.000 0.225 188 L C 0.172 177.074 176.870 0.053 0.000 1.119 188 L CA 0.116 54.961 54.840 0.008 0.000 0.871 188 L CB 0.289 42.351 42.059 0.005 0.000 1.036 188 L HN -0.161 nan 8.230 nan 0.000 0.459 189 V N 0.568 120.453 119.914 -0.049 0.000 2.398 189 V HA 0.340 4.461 4.120 0.001 0.000 0.286 189 V C -0.236 175.786 176.094 -0.120 0.000 1.026 189 V CA -0.542 61.802 62.300 0.073 0.000 0.868 189 V CB 1.207 33.056 31.823 0.043 0.000 0.982 189 V HN 0.174 nan 8.190 nan 0.000 0.443 190 H N 3.358 122.544 119.070 0.194 0.000 2.834 190 H HA 0.573 5.130 4.556 0.001 0.000 0.369 190 H C -1.093 174.335 175.328 0.167 0.000 1.174 190 H CA -0.871 55.263 56.048 0.144 0.000 1.165 190 H CB 2.576 32.403 29.762 0.109 0.000 1.820 190 H HN 0.548 nan 8.280 nan 0.000 0.558 191 Q N 0.408 120.358 119.800 0.251 0.000 2.342 191 Q HA 0.603 4.943 4.340 0.001 0.000 0.267 191 Q C -0.403 175.676 176.000 0.132 0.000 1.038 191 Q CA -1.008 54.899 55.803 0.174 0.000 0.832 191 Q CB 3.032 31.852 28.738 0.136 0.000 1.323 191 Q HN 0.861 nan 8.270 nan 0.000 0.448 192 G N 0.055 108.904 108.800 0.082 0.000 2.608 192 G HA2 0.455 4.416 3.960 0.001 0.000 0.291 192 G HA3 0.455 4.416 3.960 0.001 0.000 0.291 192 G C -1.527 173.389 174.900 0.027 0.000 1.425 192 G CA -0.515 44.622 45.100 0.060 0.000 0.787 192 G HN 0.357 nan 8.290 nan 0.000 0.484 193 V N 0.877 120.815 119.914 0.040 0.000 2.406 193 V HA 0.349 4.469 4.120 0.001 0.000 0.272 193 V C -0.672 175.482 176.094 0.100 0.000 1.043 193 V CA -0.501 61.831 62.300 0.055 0.000 0.915 193 V CB 0.912 32.769 31.823 0.057 0.000 0.988 193 V HN 0.636 nan 8.190 nan 0.000 0.466 194 Y N 5.199 125.490 120.300 -0.015 0.000 2.326 194 Y HA 0.605 5.155 4.550 0.001 0.000 0.337 194 Y C -0.194 175.755 175.900 0.081 0.000 1.023 194 Y CA -0.392 57.718 58.100 0.016 0.000 1.143 194 Y CB 1.659 40.104 38.460 -0.026 0.000 1.183 194 Y HN 0.449 nan 8.280 nan 0.000 0.485 195 V N 8.865 128.644 119.914 -0.225 0.000 2.483 195 V HA 0.400 4.521 4.120 0.001 0.000 0.295 195 V C -0.528 175.376 176.094 -0.316 0.000 1.035 195 V CA -0.928 61.307 62.300 -0.108 0.000 0.896 195 V CB 1.429 33.221 31.823 -0.052 0.000 0.986 195 V HN 0.952 nan 8.190 nan 0.000 0.447 196 M N 6.414 126.020 119.600 0.010 0.000 2.108 196 M HA 0.424 4.904 4.480 0.001 0.000 0.354 196 M C -0.384 175.953 176.300 0.061 0.000 1.229 196 M CA -0.246 55.105 55.300 0.086 0.000 1.081 196 M CB 0.561 33.342 32.600 0.302 0.000 1.606 196 M HN 0.825 nan 8.290 nan 0.000 0.467 197 N N 3.689 122.398 118.700 0.014 0.000 2.426 197 N HA 0.334 5.074 4.740 0.001 0.000 0.275 197 N C 0.916 176.473 175.510 0.077 0.000 1.019 197 N CA 0.098 53.166 53.050 0.029 0.000 0.941 197 N CB 1.571 40.051 38.487 -0.013 0.000 1.123 197 N HN 0.800 nan 8.380 nan 0.000 0.486 198 G N 2.374 111.226 108.800 0.087 0.000 2.475 198 G HA2 0.118 4.078 3.960 0.001 0.000 0.220 198 G HA3 0.118 4.078 3.960 0.001 0.000 0.220 198 G C 0.815 175.799 174.900 0.140 0.000 1.125 198 G CA 0.673 45.847 45.100 0.123 0.000 0.755 198 G HN 1.177 nan 8.290 nan 0.000 0.565 199 G N -0.415 108.411 108.800 0.042 0.000 2.741 199 G HA2 -0.051 3.910 3.960 0.001 0.000 0.222 199 G HA3 -0.051 3.910 3.960 0.001 0.000 0.222 199 G C -1.330 173.545 174.900 -0.042 0.000 1.364 199 G CA 0.065 45.128 45.100 -0.061 0.000 0.866 199 G HN 0.364 nan 8.290 nan 0.000 0.555 200 P HA 0.296 nan 4.420 nan 0.000 0.261 200 P C 0.618 177.663 177.300 -0.425 0.000 1.268 200 P CA -0.007 62.813 63.100 -0.465 0.000 0.833 200 P CB 0.089 31.485 31.700 -0.507 0.000 1.231 201 C N 0.799 119.952 119.300 -0.246 0.000 2.642 201 C HA 0.109 4.569 4.460 0.001 0.000 0.420 201 C C 1.059 175.910 174.990 -0.233 0.000 1.349 201 C CA -0.289 58.613 59.018 -0.194 0.000 1.821 201 C CB -1.528 26.166 27.740 -0.078 0.000 2.637 201 C HN 0.243 nan 8.230 nan 0.000 0.605 202 Y N 1.005 121.253 120.300 -0.086 0.000 2.511 202 Y HA 0.127 4.677 4.550 0.000 0.000 0.347 202 Y C 1.053 176.920 175.900 -0.055 0.000 1.257 202 Y CA 0.194 58.251 58.100 -0.072 0.000 1.469 202 Y CB 0.459 38.880 38.460 -0.065 0.000 1.353 202 Y HN 0.600 nan 8.280 nan 0.000 0.617 203 E N 0.508 120.793 120.200 0.142 0.000 2.338 203 E HA 0.125 4.476 4.350 0.001 0.000 0.272 203 E C 0.007 176.634 176.600 0.045 0.000 1.029 203 E CA -0.382 56.052 56.400 0.057 0.000 0.872 203 E CB 0.332 30.050 29.700 0.031 0.000 1.015 203 E HN 0.514 nan 8.360 nan 0.000 0.417 204 T N 0.204 114.772 114.554 0.024 0.000 2.795 204 T HA 0.075 4.426 4.350 0.001 0.000 0.314 204 T C -1.722 172.980 174.700 0.003 0.000 1.069 204 T CA -1.348 60.759 62.100 0.012 0.000 1.071 204 T CB 0.582 69.453 68.868 0.006 0.000 0.988 204 T HN 0.160 nan 8.240 nan 0.000 0.543 205 P HA -0.008 nan 4.420 nan 0.000 0.216 205 P C 1.631 178.927 177.300 -0.007 0.000 1.150 205 P CA 1.424 64.518 63.100 -0.009 0.000 0.837 205 P CB -0.315 31.377 31.700 -0.012 0.000 0.786 206 A N -0.097 122.720 122.820 -0.005 0.000 1.930 206 A HA -0.215 4.105 4.320 0.001 0.000 0.217 206 A C 2.130 179.713 177.584 -0.003 0.000 1.175 206 A CA 1.585 53.620 52.037 -0.004 0.000 0.627 206 A CB -1.139 17.859 19.000 -0.003 0.000 0.815 206 A HN 0.170 nan 8.150 nan 0.000 0.443 207 E N -0.859 119.340 120.200 -0.002 0.000 2.072 207 E HA -0.164 4.187 4.350 0.001 0.000 0.191 207 E C 2.052 178.649 176.600 -0.005 0.000 0.985 207 E CA 1.277 57.676 56.400 -0.002 0.000 0.801 207 E CB -0.344 29.356 29.700 0.001 0.000 0.750 207 E HN 0.673 nan 8.360 nan 0.000 0.452 208 C N 0.427 119.723 119.300 -0.007 0.000 2.432 208 C HA -0.115 4.345 4.460 0.001 0.000 0.277 208 C C 2.851 177.834 174.990 -0.012 0.000 1.249 208 C CA 1.171 60.181 59.018 -0.012 0.000 1.725 208 C CB -0.938 26.793 27.740 -0.015 0.000 2.028 208 C HN 0.519 nan 8.230 nan 0.000 0.477 209 T N 1.107 115.655 114.554 -0.010 0.000 2.684 209 T HA -0.286 4.065 4.350 0.001 0.000 0.267 209 T C 1.813 176.510 174.700 -0.005 0.000 1.036 209 T CA 1.986 64.081 62.100 -0.008 0.000 1.148 209 T CB -0.423 68.441 68.868 -0.007 0.000 0.863 209 T HN 0.642 nan 8.240 nan 0.000 0.436 210 M N 0.630 120.228 119.600 -0.004 0.000 2.080 210 M HA -0.079 4.401 4.480 0.001 0.000 0.260 210 M C 2.039 178.339 176.300 -0.000 0.000 1.068 210 M CA 1.733 57.032 55.300 -0.001 0.000 1.109 210 M CB -0.363 32.237 32.600 0.001 0.000 1.342 210 M HN 0.212 nan 8.290 nan 0.000 0.405 211 L N 0.203 121.424 121.223 -0.004 0.000 2.046 211 L HA -0.217 4.123 4.340 0.001 0.000 0.208 211 L C 2.554 179.420 176.870 -0.006 0.000 1.077 211 L CA 0.722 55.558 54.840 -0.006 0.000 0.747 211 L CB -0.890 41.157 42.059 -0.019 0.000 0.896 211 L HN 0.408 nan 8.230 nan 0.000 0.432 212 L N 0.358 121.576 121.223 -0.009 0.000 2.017 212 L HA -0.205 4.136 4.340 0.001 0.000 0.208 212 L C 2.194 179.064 176.870 -0.000 0.000 1.073 212 L CA 1.862 56.698 54.840 -0.008 0.000 0.745 212 L CB -0.796 41.257 42.059 -0.011 0.000 0.894 212 L HN 0.248 nan 8.230 nan 0.000 0.432 213 N N -0.747 117.954 118.700 0.001 0.000 2.381 213 N HA -0.126 4.615 4.740 0.001 0.000 0.182 213 N C 1.683 177.199 175.510 0.009 0.000 1.025 213 N CA 1.237 54.290 53.050 0.005 0.000 0.888 213 N CB -0.301 38.188 38.487 0.004 0.000 0.965 213 N HN 0.458 nan 8.380 nan 0.000 0.438 214 M N -0.618 118.989 119.600 0.011 0.000 2.686 214 M HA 0.062 4.543 4.480 0.001 0.000 0.246 214 M C 0.724 177.037 176.300 0.022 0.000 1.096 214 M CA 0.422 55.733 55.300 0.018 0.000 1.076 214 M CB 0.148 32.760 32.600 0.020 0.000 1.504 214 M HN 0.239 nan 8.290 nan 0.000 0.524 215 G N 0.223 109.033 108.800 0.017 0.000 2.132 215 G HA2 -0.205 3.755 3.960 0.001 0.000 0.228 215 G HA3 -0.205 3.755 3.960 0.001 0.000 0.228 215 G C -0.176 174.737 174.900 0.022 0.000 1.000 215 G CA -0.419 44.694 45.100 0.021 0.000 0.693 215 G HN 0.472 nan 8.290 nan 0.000 0.515 216 C N 0.580 119.888 119.300 0.014 0.000 2.401 216 C HA 0.595 5.055 4.460 0.001 0.000 0.365 216 C C 1.323 176.310 174.990 -0.005 0.000 1.250 216 C CA -0.313 58.709 59.018 0.006 0.000 2.131 216 C CB 1.192 28.925 27.740 -0.012 0.000 2.445 216 C HN 0.487 nan 8.230 nan 0.000 0.550 217 D N 0.304 120.703 120.400 -0.002 0.000 2.394 217 D HA 0.093 4.733 4.640 0.001 0.000 0.226 217 D C 0.395 176.680 176.300 -0.025 0.000 0.990 217 D CA 1.076 55.070 54.000 -0.010 0.000 0.902 217 D CB 0.585 41.390 40.800 0.008 0.000 1.038 217 D HN 0.537 nan 8.370 nan 0.000 0.499 218 V N -1.312 118.586 119.914 -0.027 0.000 3.007 218 V HA 0.721 4.842 4.120 0.001 0.000 0.311 218 V C -0.677 175.291 176.094 -0.210 0.000 1.120 218 V CA -1.007 61.262 62.300 -0.053 0.000 0.980 218 V CB 2.635 34.487 31.823 0.047 0.000 1.033 218 V HN -0.173 nan 8.190 nan 0.000 0.429 219 V N 2.014 121.788 119.914 -0.233 0.000 2.709 219 V HA 1.039 5.160 4.120 0.001 0.000 0.308 219 V C 0.167 176.072 176.094 -0.315 0.000 1.062 219 V CA 0.817 62.900 62.300 -0.363 0.000 0.901 219 V CB 1.432 33.154 31.823 -0.168 0.000 1.003 219 V HN 1.739 nan 8.190 nan 0.000 0.425 220 G N 4.566 113.086 108.800 -0.466 0.000 2.721 220 G HA2 0.508 4.468 3.960 0.001 0.000 0.296 220 G HA3 0.508 4.468 3.960 0.001 0.000 0.296 220 G C -0.604 174.355 174.900 0.098 0.000 1.383 220 G CA -0.580 44.504 45.100 -0.027 0.000 0.788 220 G HN 0.702 nan 8.290 nan 0.000 0.500 221 M N 0.939 120.669 119.600 0.217 0.000 2.496 221 M HA 0.299 4.780 4.480 0.001 0.000 0.330 221 M C 0.530 177.032 176.300 0.337 0.000 1.133 221 M CA -0.262 55.188 55.300 0.250 0.000 0.964 221 M CB 0.712 33.447 32.600 0.225 0.000 1.401 221 M HN 0.529 nan 8.290 nan 0.000 0.520 222 S N -2.097 113.825 115.700 0.370 0.000 2.840 222 S HA 0.724 5.195 4.470 0.001 0.000 0.307 222 S C 0.510 175.186 174.600 0.127 0.000 1.180 222 S CA 0.247 58.630 58.200 0.305 0.000 0.846 222 S CB 2.149 65.576 63.200 0.379 0.000 1.233 222 S HN 0.255 nan 8.310 nan 0.000 0.548 223 T N 0.556 115.122 114.554 0.020 0.000 12.788 223 T HA -0.213 4.137 4.350 0.001 0.000 0.415 223 T C 1.247 175.837 174.700 -0.184 0.000 1.469 223 T CA 1.369 63.397 62.100 -0.120 0.000 2.411 223 T CB -1.855 66.837 68.868 -0.293 0.000 2.796 223 T HN 0.674 nan 8.240 nan 0.000 0.707 224 I N 2.387 122.807 120.570 -0.250 0.000 2.151 224 I HA -0.094 4.076 4.170 0.001 0.000 0.243 224 I C -0.467 175.326 176.117 -0.540 0.000 1.080 224 I CA 1.897 62.892 61.300 -0.507 0.000 1.339 224 I CB -2.695 34.805 38.000 -0.834 0.000 1.039 224 I HN 0.366 nan 8.210 nan 0.000 0.409 225 P HA -0.141 nan 4.420 nan 0.000 0.215 225 P C 1.565 178.766 177.300 -0.164 0.000 1.153 225 P CA 1.437 64.407 63.100 -0.216 0.000 0.853 225 P CB 0.023 31.700 31.700 -0.039 0.000 0.788 226 E N -0.737 119.381 120.200 -0.138 0.000 2.072 226 E HA -0.109 4.241 4.350 0.001 0.000 0.191 226 E C 2.016 178.547 176.600 -0.115 0.000 0.985 226 E CA 0.908 57.240 56.400 -0.113 0.000 0.801 226 E CB -1.076 28.573 29.700 -0.085 0.000 0.750 226 E HN -0.013 nan 8.360 nan 0.000 0.452 227 V N 0.490 120.320 119.914 -0.139 0.000 2.332 227 V HA -0.254 3.867 4.120 0.001 0.000 0.248 227 V C 2.220 178.239 176.094 -0.125 0.000 1.055 227 V CA 1.402 63.618 62.300 -0.140 0.000 1.038 227 V CB -0.425 31.314 31.823 -0.139 0.000 0.651 227 V HN 0.154 nan 8.190 nan 0.000 0.450 228 V N -0.105 119.723 119.914 -0.143 0.000 2.295 228 V HA -0.245 3.876 4.120 0.001 0.000 0.246 228 V C 2.321 178.403 176.094 -0.020 0.000 1.049 228 V CA 1.854 64.113 62.300 -0.069 0.000 1.024 228 V CB -0.520 31.250 31.823 -0.089 0.000 0.648 228 V HN 0.387 nan 8.190 nan 0.000 0.447 229 I N 0.549 121.084 120.570 -0.057 0.000 2.226 229 I HA -0.222 3.949 4.170 0.001 0.000 0.245 229 I C 2.676 178.795 176.117 0.004 0.000 1.100 229 I CA 1.960 63.237 61.300 -0.039 0.000 1.374 229 I CB -1.743 36.190 38.000 -0.112 0.000 1.057 229 I HN 0.314 nan 8.210 nan 0.000 0.413 230 A N 0.877 123.677 122.820 -0.034 0.000 1.858 230 A HA -0.183 4.138 4.320 0.001 0.000 0.216 230 A C 2.391 179.969 177.584 -0.010 0.000 1.190 230 A CA 1.243 53.263 52.037 -0.029 0.000 0.617 230 A CB -0.409 18.559 19.000 -0.052 0.000 0.827 230 A HN 0.206 nan 8.150 nan 0.000 0.443 231 R N -0.601 119.887 120.500 -0.020 0.000 2.081 231 R HA -0.141 4.200 4.340 0.001 0.000 0.235 231 R C 2.142 178.467 176.300 0.043 0.000 1.131 231 R CA 1.614 57.707 56.100 -0.012 0.000 0.960 231 R CB -1.415 28.864 30.300 -0.035 0.000 0.856 231 R HN 0.860 nan 8.270 nan 0.000 0.436 232 H N 0.435 119.495 119.070 -0.017 0.000 2.387 232 H HA -0.132 4.424 4.556 0.000 0.000 0.299 232 H C 1.159 176.506 175.328 0.031 0.000 1.099 232 H CA 1.901 57.954 56.048 0.007 0.000 1.315 232 H CB 0.222 29.983 29.762 -0.001 0.000 1.380 232 H HN 0.352 nan 8.280 nan 0.000 0.513 233 C N -0.543 118.753 119.300 -0.007 0.000 2.614 233 C HA 0.577 5.038 4.460 0.001 0.000 0.299 233 C C 1.637 176.624 174.990 -0.005 0.000 1.293 233 C CA 0.198 59.211 59.018 -0.010 0.000 1.713 233 C CB -0.713 27.109 27.740 0.137 0.000 1.890 233 C HN 0.731 nan 8.230 nan 0.000 0.602 234 G N 1.445 110.230 108.800 -0.024 0.000 2.148 234 G HA2 -0.244 3.717 3.960 0.001 0.000 0.254 234 G HA3 -0.244 3.717 3.960 0.001 0.000 0.254 234 G C -0.134 174.760 174.900 -0.010 0.000 0.981 234 G CA 0.331 45.420 45.100 -0.020 0.000 0.670 234 G HN 0.738 nan 8.290 nan 0.000 0.528 235 I N 1.215 121.781 120.570 -0.006 0.000 2.471 235 I HA 0.142 4.312 4.170 0.001 0.000 0.286 235 I C 1.123 177.227 176.117 -0.022 0.000 1.079 235 I CA -0.260 61.035 61.300 -0.008 0.000 1.398 235 I CB 0.779 38.777 38.000 -0.004 0.000 1.403 235 I HN 0.197 nan 8.210 nan 0.000 0.530 236 Q N 4.571 124.360 119.800 -0.018 0.000 2.352 236 Q HA 0.323 4.664 4.340 0.001 0.000 0.260 236 Q C -0.853 175.137 176.000 -0.017 0.000 0.976 236 Q CA -0.200 55.590 55.803 -0.022 0.000 0.881 236 Q CB 1.756 30.485 28.738 -0.015 0.000 1.235 236 Q HN 0.418 nan 8.270 nan 0.000 0.419 237 V N 3.372 123.271 119.914 -0.025 0.000 2.495 237 V HA 0.465 4.586 4.120 0.001 0.000 0.298 237 V C -0.997 175.164 176.094 0.113 0.000 1.031 237 V CA -0.698 61.598 62.300 -0.008 0.000 0.871 237 V CB 1.320 33.063 31.823 -0.133 0.000 0.988 237 V HN 0.640 nan 8.190 nan 0.000 0.432 238 F N 4.082 124.008 119.950 -0.041 0.000 2.518 238 F HA 0.849 5.376 4.527 0.001 0.000 0.323 238 F C -0.109 175.684 175.800 -0.011 0.000 1.129 238 F CA -0.360 57.611 58.000 -0.049 0.000 0.920 238 F CB 1.475 40.348 39.000 -0.212 0.000 1.160 238 F HN 0.599 nan 8.300 nan 0.000 0.440 239 A N 5.330 127.718 122.820 -0.721 0.000 2.422 239 A HA 0.807 5.128 4.320 0.001 0.000 0.302 239 A C -2.026 175.135 177.584 -0.705 0.000 1.041 239 A CA -0.667 51.052 52.037 -0.530 0.000 0.708 239 A CB 1.664 20.585 19.000 -0.132 0.000 1.257 239 A HN 0.639 nan 8.150 nan 0.000 0.414 240 V N 1.106 120.765 119.914 -0.426 0.000 2.709 240 V HA 0.581 4.701 4.120 0.001 0.000 0.308 240 V C 0.167 176.284 176.094 0.038 0.000 1.062 240 V CA -0.619 61.587 62.300 -0.156 0.000 0.901 240 V CB 2.090 33.907 31.823 -0.010 0.000 1.003 240 V HN 0.861 nan 8.190 nan 0.000 0.425 241 S N 4.002 119.784 115.700 0.138 0.000 2.480 241 S HA 0.576 5.047 4.470 0.001 0.000 0.286 241 S C -0.414 174.374 174.600 0.314 0.000 1.180 241 S CA -0.410 57.915 58.200 0.208 0.000 1.075 241 S CB 1.059 64.406 63.200 0.245 0.000 0.996 241 S HN 0.612 nan 8.310 nan 0.000 0.487 242 L N 4.462 125.861 121.223 0.293 0.000 2.290 242 L HA 0.391 4.731 4.340 0.001 0.000 0.284 242 L C -0.691 176.274 176.870 0.159 0.000 1.078 242 L CA -0.595 54.422 54.840 0.295 0.000 0.815 242 L CB 0.934 43.153 42.059 0.267 0.000 1.162 242 L HN 0.374 nan 8.230 nan 0.000 0.435 243 V N 4.483 124.450 119.914 0.089 0.000 2.381 243 V HA 0.007 4.128 4.120 0.001 0.000 0.257 243 V C 1.369 177.469 176.094 0.010 0.000 1.057 243 V CA 0.367 62.688 62.300 0.035 0.000 1.013 243 V CB 0.458 32.273 31.823 -0.014 0.000 1.069 243 V HN 0.965 nan 8.190 nan 0.000 0.484 244 T N 0.964 115.536 114.554 0.029 0.000 3.065 244 T HA 0.145 4.496 4.350 0.001 0.000 0.252 244 T C 0.455 175.143 174.700 -0.019 0.000 1.099 244 T CA 0.246 62.355 62.100 0.014 0.000 1.063 244 T CB -0.293 68.601 68.868 0.043 0.000 0.948 244 T HN 0.767 nan 8.240 nan 0.000 0.506 245 N N -0.209 118.473 118.700 -0.031 0.000 2.598 245 N HA 0.444 5.184 4.740 0.001 0.000 0.263 245 N C -1.613 173.861 175.510 -0.061 0.000 1.254 245 N CA -1.130 51.880 53.050 -0.067 0.000 0.863 245 N CB 0.912 39.326 38.487 -0.122 0.000 1.586 245 N HN -0.142 nan 8.380 nan 0.000 0.491 246 I N 1.467 121.996 120.570 -0.068 0.000 2.342 246 I HA 0.243 4.413 4.170 0.001 0.000 0.291 246 I C 0.290 176.367 176.117 -0.066 0.000 1.010 246 I CA -0.378 60.886 61.300 -0.060 0.000 1.308 246 I CB 0.738 38.705 38.000 -0.055 0.000 1.400 246 I HN 0.624 nan 8.210 nan 0.000 0.488 247 S N 5.294 120.961 115.700 -0.056 0.000 2.549 247 S HA 0.184 4.655 4.470 0.001 0.000 0.286 247 S C 0.288 174.858 174.600 -0.050 0.000 1.314 247 S CA -0.565 57.603 58.200 -0.053 0.000 1.062 247 S CB 0.784 63.962 63.200 -0.037 0.000 0.865 247 S HN 0.351 nan 8.310 nan 0.000 0.498 248 V N 5.413 125.295 119.914 -0.053 0.000 2.455 248 V HA 0.126 4.246 4.120 0.001 0.000 0.273 248 V C 0.989 177.064 176.094 -0.031 0.000 1.045 248 V CA 0.024 62.298 62.300 -0.043 0.000 0.976 248 V CB 0.515 32.309 31.823 -0.048 0.000 0.993 248 V HN 0.833 nan 8.190 nan 0.000 0.475 249 L N 2.011 123.218 121.223 -0.026 0.000 2.590 249 L HA 0.335 4.675 4.340 0.001 0.000 0.227 249 L C 0.508 177.368 176.870 -0.016 0.000 1.099 249 L CA 0.294 55.123 54.840 -0.019 0.000 0.872 249 L CB 0.238 42.286 42.059 -0.018 0.000 1.088 249 L HN 0.599 nan 8.230 nan 0.000 0.479 250 D N 0.149 120.538 120.400 -0.018 0.000 2.344 250 D HA 0.098 4.739 4.640 0.001 0.000 0.239 250 D C 0.628 176.918 176.300 -0.016 0.000 1.064 250 D CA -0.114 53.877 54.000 -0.016 0.000 0.829 250 D CB 2.727 43.517 40.800 -0.016 0.000 1.129 250 D HN -0.232 nan 8.370 nan 0.000 0.506 251 V N 3.926 123.833 119.914 -0.013 0.000 2.626 251 V HA -0.068 4.053 4.120 0.001 0.000 0.252 251 V C 0.830 176.916 176.094 -0.013 0.000 1.067 251 V CA 1.399 63.692 62.300 -0.012 0.000 1.081 251 V CB -0.131 31.686 31.823 -0.009 0.000 0.686 251 V HN 0.492 nan 8.190 nan 0.000 0.468 260 E N 2.325 122.514 120.200 -0.017 0.000 2.214 260 E HA 0.598 4.949 4.350 0.001 0.000 0.274 260 E C -0.950 175.640 176.600 -0.016 0.000 0.977 260 E CA -0.718 55.671 56.400 -0.018 0.000 0.827 260 E CB 2.175 31.865 29.700 -0.017 0.000 1.130 260 E HN 0.719 nan 8.360 nan 0.000 0.394 261 E N 1.102 121.291 120.200 -0.018 0.000 2.378 261 E HA 0.479 4.829 4.350 0.001 0.000 0.265 261 E C 0.021 176.612 176.600 -0.015 0.000 0.932 261 E CA -1.123 55.267 56.400 -0.016 0.000 0.795 261 E CB 1.512 31.202 29.700 -0.017 0.000 1.296 261 E HN 0.528 nan 8.360 nan 0.000 0.438 262 V N 1.650 121.556 119.914 -0.014 0.000 2.425 262 V HA 0.138 4.259 4.120 0.001 0.000 0.276 262 V C 0.052 176.137 176.094 -0.015 0.000 1.017 262 V CA 0.754 63.046 62.300 -0.013 0.000 1.062 262 V CB -0.437 31.379 31.823 -0.011 0.000 0.997 262 V HN 0.307 nan 8.190 nan 0.000 0.476 263 L N 5.542 126.756 121.223 -0.015 0.000 2.313 263 L HA 0.728 5.068 4.340 0.001 0.000 0.283 263 L C 0.476 177.337 176.870 -0.015 0.000 1.013 263 L CA -0.685 54.144 54.840 -0.018 0.000 0.816 263 L CB 1.690 43.737 42.059 -0.021 0.000 1.236 263 L HN 0.789 nan 8.230 nan 0.000 0.419 264 A N 2.701 125.511 122.820 -0.016 0.000 2.269 264 A HA 0.634 4.954 4.320 0.001 0.000 0.302 264 A C 0.441 178.016 177.584 -0.016 0.000 1.266 264 A CA -0.017 52.012 52.037 -0.014 0.000 0.894 264 A CB 0.422 19.413 19.000 -0.014 0.000 1.147 264 A HN 0.853 nan 8.150 nan 0.000 0.537 265 T N 2.144 116.690 114.554 -0.012 0.000 3.375 265 T HA 0.567 4.917 4.350 0.001 0.000 0.363 265 T C 0.527 175.223 174.700 -0.006 0.000 1.837 265 T CA 0.082 62.176 62.100 -0.011 0.000 1.445 265 T CB -0.167 68.696 68.868 -0.009 0.000 1.089 265 T HN 1.049 nan 8.240 nan 0.000 0.722 266 G N 0.347 109.142 108.800 -0.008 0.000 2.444 266 G HA2 0.531 4.492 3.960 0.001 0.000 0.268 266 G HA3 0.531 4.492 3.960 0.001 0.000 0.268 266 G C 0.842 175.741 174.900 -0.001 0.000 1.203 266 G CA 0.035 45.132 45.100 -0.005 0.000 0.835 266 G HN 0.835 nan 8.290 nan 0.000 0.543 267 A N 1.265 124.087 122.820 0.003 0.000 2.416 267 A HA 0.137 4.457 4.320 0.001 0.000 0.252 267 A C 1.663 179.253 177.584 0.010 0.000 1.353 267 A CA 0.042 52.084 52.037 0.009 0.000 0.996 267 A CB -0.128 18.876 19.000 0.007 0.000 0.961 267 A HN 0.636 nan 8.150 nan 0.000 0.523 268 Q N 0.130 119.933 119.800 0.005 0.000 2.311 268 Q HA -0.063 4.277 4.340 0.001 0.000 0.203 268 Q C 1.534 177.546 176.000 0.020 0.000 0.954 268 Q CA 0.661 56.466 55.803 0.003 0.000 0.885 268 Q CB -0.074 28.657 28.738 -0.011 0.000 0.963 268 Q HN 0.616 nan 8.270 nan 0.000 0.471 269 R N -0.176 120.346 120.500 0.036 0.000 2.115 269 R HA 0.029 4.369 4.340 0.001 0.000 0.226 269 R C 2.098 178.489 176.300 0.153 0.000 1.100 269 R CA 0.928 57.093 56.100 0.108 0.000 0.980 269 R CB -0.616 29.743 30.300 0.098 0.000 0.875 269 R HN 0.256 nan 8.270 nan 0.000 0.445 270 A N 1.164 124.031 122.820 0.078 0.000 1.892 270 A HA -0.239 4.082 4.320 0.001 0.000 0.218 270 A C 2.116 179.713 177.584 0.021 0.000 1.188 270 A CA 1.776 53.836 52.037 0.037 0.000 0.631 270 A CB -0.443 18.564 19.000 0.011 0.000 0.822 270 A HN 0.376 nan 8.150 nan 0.000 0.447 271 E N -1.054 119.158 120.200 0.020 0.000 2.047 271 E HA -0.166 4.184 4.350 0.001 0.000 0.191 271 E C 1.940 178.544 176.600 0.007 0.000 0.987 271 E CA 1.104 57.510 56.400 0.009 0.000 0.799 271 E CB -0.180 29.522 29.700 0.003 0.000 0.752 271 E HN 0.433 nan 8.360 nan 0.000 0.449 272 L N 0.830 122.054 121.223 0.002 0.000 2.012 272 L HA -0.180 4.160 4.340 0.001 0.000 0.210 272 L C 2.359 179.214 176.870 -0.024 0.000 1.073 272 L CA 1.977 56.771 54.840 -0.076 0.000 0.748 272 L CB -0.546 41.469 42.059 -0.073 0.000 0.891 272 L HN 0.265 nan 8.230 nan 0.000 0.431 273 M N -1.459 118.181 119.600 0.066 0.000 2.229 273 M HA -0.215 4.265 4.480 0.001 0.000 0.264 273 M C 2.262 178.578 176.300 0.026 0.000 1.063 273 M CA 1.769 57.082 55.300 0.021 0.000 1.114 273 M CB -0.244 32.327 32.600 -0.047 0.000 1.387 273 M HN 0.485 nan 8.290 nan 0.000 0.420 274 Q N -0.526 119.268 119.800 -0.011 0.000 2.020 274 Q HA -0.207 4.133 4.340 0.001 0.000 0.202 274 Q C 2.094 178.171 176.000 0.128 0.000 0.982 274 Q CA 2.244 58.050 55.803 0.005 0.000 0.838 274 Q CB -0.327 28.408 28.738 -0.004 0.000 0.899 274 Q HN 0.617 nan 8.270 nan 0.000 0.423 275 S N -0.251 115.524 115.700 0.124 0.000 2.365 275 S HA -0.198 4.272 4.470 0.001 0.000 0.225 275 S C 1.495 176.283 174.600 0.314 0.000 1.039 275 S CA 1.487 59.787 58.200 0.166 0.000 1.033 275 S CB -0.688 62.577 63.200 0.109 0.000 0.887 275 S HN 0.682 nan 8.310 nan 0.000 0.447 276 W N 1.264 122.648 121.300 0.140 0.000 2.318 276 W HA -0.098 4.562 4.660 0.000 0.000 0.313 276 W C 1.752 178.424 176.519 0.255 0.000 1.221 276 W CA 1.202 58.711 57.345 0.275 0.000 1.266 276 W CB -1.292 28.328 29.460 0.267 0.000 1.150 276 W HN 0.379 nan 8.180 nan 0.000 0.496 277 F N 0.947 120.932 119.950 0.058 0.000 2.102 277 F HA -0.176 4.351 4.527 0.000 0.000 0.298 277 F C 2.425 178.193 175.800 -0.053 0.000 1.105 277 F CA 2.185 60.121 58.000 -0.106 0.000 1.239 277 F CB -1.187 37.775 39.000 -0.063 0.000 0.991 277 F HN -0.034 nan 8.300 nan 0.000 0.474 278 E N -0.075 120.246 120.200 0.202 0.000 2.085 278 E HA -0.234 4.116 4.350 0.001 0.000 0.194 278 E C 2.062 178.708 176.600 0.076 0.000 0.994 278 E CA 1.435 57.902 56.400 0.113 0.000 0.801 278 E CB -0.203 29.562 29.700 0.109 0.000 0.743 278 E HN 0.405 nan 8.360 nan 0.000 0.453 279 K N 0.254 120.727 120.400 0.122 0.000 2.155 279 K HA -0.027 4.293 4.320 0.001 0.000 0.203 279 K C 2.087 178.702 176.600 0.026 0.000 1.052 279 K CA 0.633 56.982 56.287 0.103 0.000 0.948 279 K CB 0.065 32.678 32.500 0.188 0.000 0.728 279 K HN 0.118 nan 8.250 nan 0.000 0.448 280 I N 1.012 121.550 120.570 -0.055 0.000 2.202 280 I HA -0.269 3.901 4.170 0.001 0.000 0.242 280 I C 2.187 178.186 176.117 -0.197 0.000 1.091 280 I CA 1.242 62.407 61.300 -0.225 0.000 1.368 280 I CB -0.219 37.446 38.000 -0.557 0.000 1.058 280 I HN 0.082 nan 8.210 nan 0.000 0.410 281 I N 0.603 121.076 120.570 -0.161 0.000 2.208 281 I HA -0.337 3.833 4.170 0.001 0.000 0.245 281 I C 2.591 178.669 176.117 -0.065 0.000 1.097 281 I CA 1.539 62.773 61.300 -0.110 0.000 1.363 281 I CB -0.410 37.557 38.000 -0.055 0.000 1.051 281 I HN 0.307 nan 8.210 nan 0.000 0.413 282 E N 1.091 121.270 120.200 -0.036 0.000 2.118 282 E HA -0.240 4.110 4.350 0.001 0.000 0.195 282 E C 1.692 178.275 176.600 -0.029 0.000 0.992 282 E CA 1.236 57.626 56.400 -0.017 0.000 0.804 282 E CB 0.145 29.848 29.700 0.005 0.000 0.741 282 E HN 0.435 nan 8.360 nan 0.000 0.458 283 K N -0.039 120.332 120.400 -0.048 0.000 2.374 283 K HA 0.167 4.488 4.320 0.001 0.000 0.196 283 K C 0.162 176.721 176.600 -0.068 0.000 1.023 283 K CA -0.258 55.999 56.287 -0.050 0.000 1.103 283 K CB 0.412 32.884 32.500 -0.047 0.000 0.848 283 K HN 0.120 nan 8.250 nan 0.000 0.528 284 L N 3.058 124.231 121.223 -0.084 0.000 2.490 284 L HA 0.075 4.415 4.340 0.001 0.000 0.274 284 L C -2.100 174.736 176.870 -0.057 0.000 1.201 284 L CA -1.800 52.988 54.840 -0.088 0.000 0.869 284 L CB -0.143 41.857 42.059 -0.098 0.000 1.123 284 L HN -0.146 nan 8.230 nan 0.000 0.484 285 P HA 0.137 nan 4.420 nan 0.000 0.268 285 P C -0.985 176.298 177.300 -0.028 0.000 1.205 285 P CA -0.104 62.976 63.100 -0.034 0.000 0.771 285 P CB 0.622 32.303 31.700 -0.032 0.000 0.858 286 K N 1.376 121.764 120.400 -0.020 0.000 2.307 286 K HA 0.619 4.939 4.320 0.001 0.000 0.239 286 K C -0.812 175.782 176.600 -0.011 0.000 1.083 286 K CA -0.848 55.430 56.287 -0.015 0.000 0.913 286 K CB 0.818 33.312 32.500 -0.011 0.000 1.322 286 K HN 0.296 nan 8.250 nan 0.000 0.514 287 D N 0.000 120.396 120.400 -0.007 0.000 6.856 287 D HA 0.000 4.640 4.640 0.001 0.000 0.175 287 D CA 0.000 53.997 54.000 -0.005 0.000 0.868 287 D CB 0.000 40.798 40.800 -0.003 0.000 0.688 287 D HN 0.000 nan 8.370 nan 0.000 0.683