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 3glh_1_F DATA FIRST_RESID 1 DATA SEQUENCE MIRLYPEQLR AQLNEGLRAA YLLLGNDPLL LQESQDAVRQ VAAAQGFEEH DATA SEQUENCE HTFSIDPNTD WNAIFSLCQA MSLFASRQTL LLLLPENGPN AAINEQLLTL DATA SEQUENCE TGLLHDDLLL IVRGNKLSKA QENAAWFTAL ANRSVQVTCQ XPEQAQLPRW DATA SEQUENCE VAARAKQLNL ELDDAANQVL CYCYEGNLLA LAQALERLSL LWPDGKLTLP DATA SEQUENCE RVEQAVNDAA XFTPFHWVDA LLMGKSKRAL HILQQLRLEG SEPVILLRTL DATA SEQUENCE QRELLLLVNL KRQSAHTPLR ALFDKHRVWQ NRRGMMGEAL NRLSQTQLRQ DATA SEQUENCE AVQLLTRTEL TLKQDYGQSV WAELEGLSLL LCHKPLAD VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.242 176.300 -0.096 0.000 1.140 1 M CA 0.000 55.217 55.300 -0.139 0.000 0.988 1 M CB 0.000 32.488 32.600 -0.187 0.000 1.302 2 I N 4.232 124.747 120.570 -0.092 0.000 2.680 2 I HA 0.063 4.233 4.170 -0.000 0.000 0.286 2 I C 0.560 176.637 176.117 -0.066 0.000 1.144 2 I CA 0.439 61.699 61.300 -0.066 0.000 1.370 2 I CB 0.094 38.063 38.000 -0.052 0.000 1.420 2 I HN 0.586 nan 8.210 nan 0.000 0.540 3 R N 6.944 127.403 120.500 -0.069 0.000 2.298 3 R HA 0.521 4.861 4.340 -0.000 0.000 0.310 3 R C -0.930 175.284 176.300 -0.144 0.000 1.068 3 R CA -0.468 55.577 56.100 -0.090 0.000 0.957 3 R CB 0.753 30.998 30.300 -0.090 0.000 1.003 3 R HN 0.435 nan 8.270 nan 0.000 0.454 4 L N 0.238 121.370 121.223 -0.152 0.000 2.568 4 L HA 0.512 4.852 4.340 -0.000 0.000 0.257 4 L C -1.324 175.446 176.870 -0.167 0.000 1.024 4 L CA -1.305 53.423 54.840 -0.187 0.000 0.854 4 L CB 0.272 42.307 42.059 -0.040 0.000 1.460 4 L HN 0.236 nan 8.230 nan 0.000 0.409 5 Y N 0.211 120.546 120.300 0.058 0.000 2.301 5 Y HA 0.467 5.017 4.550 -0.000 0.000 0.325 5 Y C -1.550 174.404 175.900 0.089 0.000 1.203 5 Y CA -1.769 56.368 58.100 0.062 0.000 1.255 5 Y CB 0.493 38.994 38.460 0.068 0.000 1.232 5 Y HN 0.525 nan 8.280 nan 0.000 0.501 6 P HA -0.226 nan 4.420 nan 0.000 0.218 6 P C 0.678 178.135 177.300 0.262 0.000 1.150 6 P CA 1.884 65.117 63.100 0.222 0.000 0.841 6 P CB 0.395 32.206 31.700 0.186 0.000 0.784 7 E N -0.778 119.617 120.200 0.325 0.000 2.107 7 E HA -0.141 4.209 4.350 -0.000 0.000 0.191 7 E C 2.017 178.711 176.600 0.157 0.000 0.982 7 E CA 0.969 57.517 56.400 0.246 0.000 0.809 7 E CB -0.773 29.079 29.700 0.253 0.000 0.756 7 E HN 0.433 nan 8.360 nan 0.000 0.459 8 Q N 0.008 119.915 119.800 0.178 0.000 2.369 8 Q HA -0.054 4.286 4.340 -0.000 0.000 0.206 8 Q C 1.928 177.987 176.000 0.098 0.000 0.963 8 Q CA 0.349 56.228 55.803 0.127 0.000 0.894 8 Q CB -0.067 28.751 28.738 0.134 0.000 0.965 8 Q HN 0.191 nan 8.270 nan 0.000 0.475 9 L N 1.108 122.394 121.223 0.105 0.000 1.989 9 L HA -0.216 4.124 4.340 -0.000 0.000 0.211 9 L C 2.366 179.270 176.870 0.057 0.000 1.071 9 L CA 1.832 56.724 54.840 0.087 0.000 0.749 9 L CB -0.306 41.800 42.059 0.077 0.000 0.890 9 L HN -0.002 nan 8.230 nan 0.000 0.431 10 R N -0.194 120.331 120.500 0.042 0.000 2.127 10 R HA -0.111 4.229 4.340 -0.000 0.000 0.238 10 R C 2.086 178.400 176.300 0.024 0.000 1.134 10 R CA 1.598 57.710 56.100 0.020 0.000 0.975 10 R CB -0.789 29.518 30.300 0.011 0.000 0.865 10 R HN 0.563 nan 8.270 nan 0.000 0.447 11 A N -0.199 122.641 122.820 0.034 0.000 1.897 11 A HA -0.131 4.189 4.320 -0.000 0.000 0.215 11 A C 2.056 179.663 177.584 0.038 0.000 1.181 11 A CA 1.218 53.274 52.037 0.032 0.000 0.620 11 A CB -0.540 18.481 19.000 0.034 0.000 0.821 11 A HN 0.383 nan 8.150 nan 0.000 0.443 12 Q N -0.420 119.411 119.800 0.052 0.000 2.046 12 Q HA -0.141 4.199 4.340 -0.000 0.000 0.200 12 Q C 1.938 177.981 176.000 0.071 0.000 0.975 12 Q CA 1.450 57.290 55.803 0.062 0.000 0.836 12 Q CB -0.440 28.347 28.738 0.082 0.000 0.896 12 Q HN 0.437 nan 8.270 nan 0.000 0.428 13 L N 1.969 123.235 121.223 0.072 0.000 2.263 13 L HA -0.189 4.151 4.340 -0.000 0.000 0.216 13 L C 1.806 178.700 176.870 0.040 0.000 1.111 13 L CA 1.484 56.358 54.840 0.057 0.000 0.773 13 L CB -0.674 41.385 42.059 0.001 0.000 0.906 13 L HN 0.219 nan 8.230 nan 0.000 0.439 14 N N -0.724 117.996 118.700 0.033 0.000 2.216 14 N HA -0.115 4.625 4.740 -0.000 0.000 0.183 14 N C 1.688 177.216 175.510 0.031 0.000 1.017 14 N CA 1.000 54.066 53.050 0.027 0.000 0.861 14 N CB 0.047 38.546 38.487 0.021 0.000 0.986 14 N HN 0.470 nan 8.380 nan 0.000 0.428 15 E N -0.629 119.592 120.200 0.035 0.000 2.028 15 E HA 0.118 4.468 4.350 -0.000 0.000 0.191 15 E C 0.625 177.248 176.600 0.038 0.000 0.988 15 E CA 0.863 57.283 56.400 0.032 0.000 0.799 15 E CB 0.051 29.768 29.700 0.030 0.000 0.755 15 E HN 0.249 nan 8.360 nan 0.000 0.447 16 G N 0.310 109.140 108.800 0.050 0.000 2.658 16 G HA2 0.344 4.304 3.960 -0.000 0.000 0.301 16 G HA3 0.344 4.304 3.960 -0.000 0.000 0.301 16 G C -1.800 173.153 174.900 0.088 0.000 1.481 16 G CA -1.001 44.133 45.100 0.058 0.000 0.931 16 G HN 0.034 nan 8.290 nan 0.000 0.573 17 L N 2.194 123.476 121.223 0.099 0.000 2.410 17 L HA 0.509 4.849 4.340 -0.000 0.000 0.273 17 L C 0.960 177.912 176.870 0.136 0.000 1.152 17 L CA -0.195 54.740 54.840 0.159 0.000 0.855 17 L CB 0.297 42.407 42.059 0.085 0.000 1.129 17 L HN 0.539 nan 8.230 nan 0.000 0.463 18 R N 3.057 123.642 120.500 0.142 0.000 2.527 18 R HA 0.469 4.809 4.340 -0.000 0.000 0.243 18 R C 0.926 177.184 176.300 -0.071 0.000 1.206 18 R CA 0.105 56.156 56.100 -0.082 0.000 1.134 18 R CB 0.308 30.410 30.300 -0.329 0.000 1.347 18 R HN 0.814 nan 8.270 nan 0.000 0.580 19 A N 0.425 123.173 122.820 -0.119 0.000 1.854 19 A HA 0.155 4.475 4.320 -0.000 0.000 0.214 19 A C 0.651 178.195 177.584 -0.066 0.000 1.192 19 A CA 1.729 53.728 52.037 -0.062 0.000 0.611 19 A CB -0.126 18.842 19.000 -0.052 0.000 0.832 19 A HN 0.638 nan 8.150 nan 0.000 0.442 20 A N -2.281 120.435 122.820 -0.174 0.000 2.515 20 A HA 0.673 4.993 4.320 -0.000 0.000 0.298 20 A C -1.664 175.739 177.584 -0.301 0.000 1.059 20 A CA -0.440 51.534 52.037 -0.104 0.000 0.698 20 A CB 0.767 19.751 19.000 -0.026 0.000 1.289 20 A HN 0.292 nan 8.150 nan 0.000 0.404 21 Y N 1.121 121.419 120.300 -0.004 0.000 2.326 21 Y HA 0.528 5.078 4.550 -0.000 0.000 0.329 21 Y C -0.301 175.619 175.900 0.033 0.000 0.973 21 Y CA -0.386 57.715 58.100 0.001 0.000 1.162 21 Y CB 1.881 40.334 38.460 -0.012 0.000 1.147 21 Y HN 0.539 nan 8.280 nan 0.000 0.456 22 L N 5.467 126.777 121.223 0.146 0.000 2.282 22 L HA 0.519 4.859 4.340 -0.000 0.000 0.288 22 L C -0.756 176.207 176.870 0.154 0.000 1.033 22 L CA -0.763 54.177 54.840 0.168 0.000 0.807 22 L CB 1.220 43.401 42.059 0.203 0.000 1.209 22 L HN 0.513 nan 8.230 nan 0.000 0.423 23 L N 5.801 127.104 121.223 0.134 0.000 2.297 23 L HA 0.467 4.807 4.340 -0.000 0.000 0.277 23 L C -0.642 176.283 176.870 0.093 0.000 1.040 23 L CA -0.240 54.661 54.840 0.102 0.000 0.867 23 L CB 0.690 42.794 42.059 0.074 0.000 1.244 23 L HN 0.485 nan 8.230 nan 0.000 0.433 24 L N 3.531 124.812 121.223 0.098 0.000 2.276 24 L HA 0.915 5.255 4.340 -0.000 0.000 0.286 24 L C 0.555 177.460 176.870 0.057 0.000 1.024 24 L CA -0.235 54.659 54.840 0.089 0.000 0.826 24 L CB 1.353 43.483 42.059 0.118 0.000 1.211 24 L HN 0.706 nan 8.230 nan 0.000 0.422 25 G N 2.088 110.912 108.800 0.039 0.000 2.321 25 G HA2 0.081 4.041 3.960 -0.000 0.000 0.296 25 G HA3 0.081 4.041 3.960 -0.000 0.000 0.296 25 G C -0.473 174.430 174.900 0.004 0.000 1.287 25 G CA -0.168 44.943 45.100 0.018 0.000 0.846 25 G HN 0.482 nan 8.290 nan 0.000 0.508 26 N N -0.748 117.945 118.700 -0.011 0.000 2.227 26 N HA 0.135 4.875 4.740 -0.000 0.000 0.196 26 N C -0.191 175.304 175.510 -0.025 0.000 1.142 26 N CA 0.179 53.219 53.050 -0.017 0.000 0.887 26 N CB 0.561 39.035 38.487 -0.022 0.000 1.022 26 N HN 0.350 nan 8.380 nan 0.000 0.500 27 D N 1.792 122.170 120.400 -0.037 0.000 2.339 27 D HA 0.208 4.848 4.640 -0.000 0.000 0.256 27 D C -1.537 174.743 176.300 -0.034 0.000 1.214 27 D CA -2.014 51.956 54.000 -0.049 0.000 0.877 27 D CB 1.667 42.416 40.800 -0.085 0.000 1.111 27 D HN 0.009 nan 8.370 nan 0.000 0.478 28 P HA -0.142 nan 4.420 nan 0.000 0.215 28 P C 1.522 178.812 177.300 -0.017 0.000 1.153 28 P CA 0.520 63.610 63.100 -0.017 0.000 0.853 28 P CB 0.264 31.957 31.700 -0.010 0.000 0.788 29 L N -1.162 120.047 121.223 -0.024 0.000 2.005 29 L HA -0.119 4.221 4.340 -0.000 0.000 0.207 29 L C 2.262 179.125 176.870 -0.011 0.000 1.072 29 L CA 1.665 56.496 54.840 -0.015 0.000 0.744 29 L CB -1.157 40.892 42.059 -0.017 0.000 0.895 29 L HN -0.148 nan 8.230 nan 0.000 0.433 30 L N -1.036 120.163 121.223 -0.040 0.000 2.013 30 L HA -0.293 4.047 4.340 -0.000 0.000 0.212 30 L C 2.584 179.455 176.870 0.002 0.000 1.073 30 L CA 1.609 56.431 54.840 -0.030 0.000 0.753 30 L CB -0.736 41.273 42.059 -0.082 0.000 0.890 30 L HN 0.347 nan 8.230 nan 0.000 0.432 31 L N -0.882 120.339 121.223 -0.004 0.000 1.989 31 L HA -0.270 4.070 4.340 -0.000 0.000 0.211 31 L C 2.927 179.798 176.870 0.002 0.000 1.071 31 L CA 1.409 56.252 54.840 0.005 0.000 0.749 31 L CB -0.620 41.440 42.059 0.001 0.000 0.890 31 L HN 0.391 nan 8.230 nan 0.000 0.431 32 Q N -0.039 119.760 119.800 -0.003 0.000 2.061 32 Q HA -0.233 4.107 4.340 -0.000 0.000 0.204 32 Q C 2.082 178.079 176.000 -0.005 0.000 0.984 32 Q CA 1.697 57.495 55.803 -0.008 0.000 0.846 32 Q CB -0.202 28.531 28.738 -0.007 0.000 0.902 32 Q HN 0.618 nan 8.270 nan 0.000 0.421 33 E N 0.105 120.313 120.200 0.013 0.000 2.077 33 E HA -0.106 4.244 4.350 -0.000 0.000 0.193 33 E C 2.173 178.780 176.600 0.012 0.000 0.989 33 E CA 1.127 57.541 56.400 0.025 0.000 0.800 33 E CB 0.016 29.758 29.700 0.069 0.000 0.746 33 E HN 0.196 nan 8.360 nan 0.000 0.452 34 S N 1.231 116.941 115.700 0.017 0.000 2.368 34 S HA -0.224 4.246 4.470 -0.000 0.000 0.224 34 S C 2.041 176.613 174.600 -0.047 0.000 1.029 34 S CA 1.143 59.345 58.200 0.002 0.000 0.988 34 S CB -0.240 62.977 63.200 0.029 0.000 0.838 34 S HN 0.269 nan 8.310 nan 0.000 0.462 35 Q N 1.021 120.798 119.800 -0.039 0.000 2.030 35 Q HA -0.218 4.122 4.340 -0.000 0.000 0.204 35 Q C 1.251 177.196 176.000 -0.092 0.000 0.986 35 Q CA 1.823 57.588 55.803 -0.065 0.000 0.843 35 Q CB -0.185 28.527 28.738 -0.043 0.000 0.904 35 Q HN 0.382 nan 8.270 nan 0.000 0.420 36 D N 0.063 120.422 120.400 -0.069 0.000 2.144 36 D HA -0.145 4.495 4.640 -0.000 0.000 0.199 36 D C 1.686 177.939 176.300 -0.080 0.000 0.984 36 D CA 1.343 55.300 54.000 -0.071 0.000 0.834 36 D CB -0.315 40.459 40.800 -0.044 0.000 0.955 36 D HN 0.423 nan 8.370 nan 0.000 0.465 37 A N 0.535 123.309 122.820 -0.076 0.000 1.933 37 A HA -0.123 4.197 4.320 -0.000 0.000 0.218 37 A C 2.506 180.000 177.584 -0.150 0.000 1.175 37 A CA 1.169 53.154 52.037 -0.085 0.000 0.628 37 A CB -0.665 18.299 19.000 -0.060 0.000 0.814 37 A HN 0.142 nan 8.150 nan 0.000 0.444 38 V N -0.126 119.653 119.914 -0.225 0.000 2.229 38 V HA -0.257 3.863 4.120 -0.000 0.000 0.243 38 V C 2.612 178.561 176.094 -0.242 0.000 1.042 38 V CA 2.223 64.306 62.300 -0.361 0.000 1.000 38 V CB -0.840 30.693 31.823 -0.484 0.000 0.637 38 V HN 0.516 nan 8.190 nan 0.000 0.446 39 R N -0.318 120.072 120.500 -0.184 0.000 2.091 39 R HA -0.224 4.116 4.340 -0.000 0.000 0.238 39 R C 2.482 178.743 176.300 -0.065 0.000 1.136 39 R CA 1.726 57.748 56.100 -0.129 0.000 0.959 39 R CB -0.478 29.707 30.300 -0.192 0.000 0.856 39 R HN 0.525 nan 8.270 nan 0.000 0.437 40 Q N 0.864 120.623 119.800 -0.069 0.000 2.135 40 Q HA -0.146 4.194 4.340 -0.000 0.000 0.204 40 Q C 1.900 177.890 176.000 -0.016 0.000 0.981 40 Q CA 1.552 57.337 55.803 -0.030 0.000 0.856 40 Q CB 0.034 28.752 28.738 -0.034 0.000 0.902 40 Q HN 0.234 nan 8.270 nan 0.000 0.425 41 V N 0.777 120.661 119.914 -0.049 0.000 2.591 41 V HA -0.145 3.975 4.120 -0.000 0.000 0.249 41 V C 2.339 178.426 176.094 -0.011 0.000 1.053 41 V CA 1.366 63.645 62.300 -0.035 0.000 1.068 41 V CB -0.585 31.196 31.823 -0.070 0.000 0.689 41 V HN 0.435 nan 8.190 nan 0.000 0.462 42 A N 0.137 122.929 122.820 -0.047 0.000 1.854 42 A HA 0.001 4.321 4.320 -0.000 0.000 0.214 42 A C 2.385 180.093 177.584 0.206 0.000 1.192 42 A CA 1.558 53.572 52.037 -0.039 0.000 0.611 42 A CB -0.889 17.951 19.000 -0.267 0.000 0.832 42 A HN 0.538 nan 8.150 nan 0.000 0.442 43 A N -0.239 122.700 122.820 0.200 0.000 2.131 43 A HA 0.143 4.462 4.320 -0.000 0.000 0.220 43 A C 2.270 179.945 177.584 0.152 0.000 1.158 43 A CA 1.923 54.092 52.037 0.221 0.000 0.665 43 A CB -0.751 18.378 19.000 0.215 0.000 0.795 43 A HN 1.018 nan 8.150 nan 0.000 0.460 44 A N -1.152 121.741 122.820 0.122 0.000 1.968 44 A HA -0.072 4.248 4.320 -0.000 0.000 0.217 44 A C 2.135 179.784 177.584 0.108 0.000 1.169 44 A CA 1.320 53.411 52.037 0.090 0.000 0.638 44 A CB -0.263 18.775 19.000 0.062 0.000 0.812 44 A HN 0.520 nan 8.150 nan 0.000 0.446 45 Q N -1.107 118.798 119.800 0.175 0.000 1.946 45 Q HA 0.076 4.415 4.340 -0.000 0.000 0.199 45 Q C 1.466 177.533 176.000 0.112 0.000 0.979 45 Q CA 1.750 57.669 55.803 0.193 0.000 0.834 45 Q CB -0.483 28.489 28.738 0.391 0.000 0.899 45 Q HN 0.776 nan 8.270 nan 0.000 0.431 46 G N -1.058 107.813 108.800 0.117 0.000 4.755 46 G HA2 0.031 3.991 3.960 -0.000 0.000 0.220 46 G HA3 0.031 3.991 3.960 -0.000 0.000 0.220 46 G C -0.702 174.104 174.900 -0.157 0.000 0.675 46 G CA -0.662 44.406 45.100 -0.053 0.000 1.040 46 G HN 0.096 nan 8.290 nan 0.000 0.727 47 F N 3.266 123.203 119.950 -0.022 0.000 2.651 47 F HA 0.238 4.765 4.527 -0.000 0.000 0.347 47 F C 1.879 177.533 175.800 -0.244 0.000 1.284 47 F CA 0.216 58.164 58.000 -0.087 0.000 1.175 47 F CB 0.455 39.435 39.000 -0.033 0.000 1.542 47 F HN 0.466 nan 8.300 nan 0.000 0.661 48 E N 0.104 120.227 120.200 -0.127 0.000 2.016 48 E HA -0.078 4.272 4.350 -0.000 0.000 0.190 48 E C 0.189 176.589 176.600 -0.335 0.000 0.985 48 E CA 0.518 56.824 56.400 -0.157 0.000 0.802 48 E CB -0.162 29.512 29.700 -0.044 0.000 0.762 48 E HN 0.246 nan 8.360 nan 0.000 0.448 49 E N 1.256 121.283 120.200 -0.288 0.000 2.373 49 E HA 0.167 4.517 4.350 -0.000 0.000 0.267 49 E C -0.472 175.840 176.600 -0.479 0.000 1.032 49 E CA 0.140 56.300 56.400 -0.401 0.000 0.889 49 E CB 0.757 30.076 29.700 -0.634 0.000 0.984 49 E HN 0.323 nan 8.360 nan 0.000 0.425 50 H N 1.461 120.439 119.070 -0.152 0.000 2.806 50 H HA 0.448 5.004 4.556 -0.000 0.000 0.367 50 H C -0.465 174.875 175.328 0.020 0.000 1.136 50 H CA -0.366 55.653 56.048 -0.048 0.000 1.178 50 H CB 1.366 31.140 29.762 0.019 0.000 1.718 50 H HN 0.535 nan 8.280 nan 0.000 0.540 51 H N 0.174 119.317 119.070 0.121 0.000 2.980 51 H HA 0.457 5.013 4.556 -0.000 0.000 0.367 51 H C -0.574 174.799 175.328 0.074 0.000 1.206 51 H CA -0.939 55.148 56.048 0.065 0.000 1.126 51 H CB 2.822 32.600 29.762 0.027 0.000 1.838 51 H HN 0.661 nan 8.280 nan 0.000 0.552 52 T N -0.202 114.460 114.554 0.180 0.000 3.032 52 T HA 0.475 4.825 4.350 -0.000 0.000 0.312 52 T C -1.546 173.238 174.700 0.139 0.000 1.078 52 T CA -0.765 61.407 62.100 0.120 0.000 1.028 52 T CB 1.181 70.084 68.868 0.058 0.000 1.091 52 T HN 0.367 nan 8.240 nan 0.000 0.457 53 F N 3.033 122.961 119.950 -0.036 0.000 2.557 53 F HA 0.628 5.155 4.527 -0.000 0.000 0.316 53 F C -0.558 175.198 175.800 -0.073 0.000 1.141 53 F CA -0.546 57.415 58.000 -0.065 0.000 0.922 53 F CB 2.148 41.108 39.000 -0.065 0.000 1.194 53 F HN 0.779 nan 8.300 nan 0.000 0.443 54 S N 6.710 122.018 115.700 -0.653 0.000 2.438 54 S HA 0.642 5.112 4.470 -0.000 0.000 0.293 54 S C -0.430 173.770 174.600 -0.666 0.000 1.141 54 S CA -0.646 57.255 58.200 -0.498 0.000 1.080 54 S CB 0.932 63.935 63.200 -0.328 0.000 0.978 54 S HN 0.521 nan 8.310 nan 0.000 0.479 55 I N 3.104 123.447 120.570 -0.378 0.000 2.371 55 I HA 0.365 4.535 4.170 -0.000 0.000 0.290 55 I C 0.144 176.122 176.117 -0.232 0.000 1.028 55 I CA -0.093 61.037 61.300 -0.283 0.000 1.345 55 I CB 0.629 38.521 38.000 -0.180 0.000 1.407 55 I HN 0.529 nan 8.210 nan 0.000 0.501 56 D N 7.084 127.352 120.400 -0.219 0.000 2.423 56 D HA 0.342 4.982 4.640 -0.000 0.000 0.235 56 D C -1.983 174.229 176.300 -0.147 0.000 1.011 56 D CA -1.654 52.247 54.000 -0.165 0.000 0.963 56 D CB 2.350 43.054 40.800 -0.159 0.000 1.349 56 D HN 0.131 nan 8.370 nan 0.000 0.508 57 P HA 0.089 nan 4.420 nan 0.000 0.241 57 P C 0.596 177.837 177.300 -0.099 0.000 1.191 57 P CA 0.579 63.619 63.100 -0.100 0.000 0.771 57 P CB 0.453 32.113 31.700 -0.067 0.000 0.929 58 N N -1.599 117.041 118.700 -0.100 0.000 2.392 58 N HA 0.012 4.752 4.740 -0.000 0.000 0.177 58 N C 0.412 175.863 175.510 -0.098 0.000 1.066 58 N CA 0.641 53.640 53.050 -0.085 0.000 0.895 58 N CB -0.519 37.924 38.487 -0.073 0.000 0.988 58 N HN 0.096 nan 8.380 nan 0.000 0.457 59 T N 2.237 116.711 114.554 -0.133 0.000 2.928 59 T HA 0.006 4.356 4.350 -0.000 0.000 0.305 59 T C 0.213 174.822 174.700 -0.151 0.000 1.035 59 T CA 0.144 62.168 62.100 -0.127 0.000 1.145 59 T CB 0.928 69.715 68.868 -0.136 0.000 0.963 59 T HN 0.029 nan 8.240 nan 0.000 0.545 60 D N 1.078 121.425 120.400 -0.088 0.000 2.362 60 D HA 0.029 4.669 4.640 -0.000 0.000 0.242 60 D C 0.588 176.802 176.300 -0.143 0.000 1.132 60 D CA -0.108 53.851 54.000 -0.068 0.000 0.907 60 D CB 0.941 41.750 40.800 0.015 0.000 1.195 60 D HN 0.700 nan 8.370 nan 0.000 0.429 61 W N 0.994 122.203 121.300 -0.152 0.000 2.425 61 W HA -0.128 4.532 4.660 -0.000 0.000 0.277 61 W C 2.124 178.365 176.519 -0.463 0.000 1.231 61 W CA 0.074 57.186 57.345 -0.388 0.000 1.248 61 W CB 0.050 29.322 29.460 -0.314 0.000 1.117 61 W HN 0.417 nan 8.180 nan 0.000 0.568 62 N N 0.306 119.067 118.700 0.101 0.000 2.309 62 N HA -0.112 4.628 4.740 -0.000 0.000 0.182 62 N C 1.589 177.147 175.510 0.081 0.000 1.018 62 N CA 1.582 54.727 53.050 0.158 0.000 0.876 62 N CB -0.362 38.219 38.487 0.157 0.000 0.972 62 N HN 0.076 nan 8.380 nan 0.000 0.434 63 A N -0.205 122.624 122.820 0.015 0.000 1.930 63 A HA 0.067 4.386 4.320 -0.000 0.000 0.215 63 A C 2.155 179.672 177.584 -0.112 0.000 1.176 63 A CA 0.568 52.620 52.037 0.025 0.000 0.632 63 A CB -0.392 18.691 19.000 0.139 0.000 0.819 63 A HN 0.229 nan 8.150 nan 0.000 0.445 64 I N -1.083 119.366 120.570 -0.201 0.000 2.179 64 I HA -0.213 3.957 4.170 -0.000 0.000 0.242 64 I C 2.130 178.186 176.117 -0.101 0.000 1.088 64 I CA 1.324 62.453 61.300 -0.286 0.000 1.357 64 I CB -0.419 37.349 38.000 -0.387 0.000 1.051 64 I HN 0.304 nan 8.210 nan 0.000 0.409 65 F N -0.159 119.853 119.950 0.102 0.000 2.146 65 F HA -0.180 4.347 4.527 -0.000 0.000 0.298 65 F C 2.919 178.729 175.800 0.016 0.000 1.096 65 F CA 1.392 59.440 58.000 0.080 0.000 1.275 65 F CB -1.575 37.488 39.000 0.105 0.000 1.008 65 F HN 0.050 nan 8.300 nan 0.000 0.480 66 S N 0.235 116.038 115.700 0.173 0.000 2.383 66 S HA -0.194 4.276 4.470 -0.000 0.000 0.229 66 S C 2.141 176.744 174.600 0.005 0.000 1.030 66 S CA 1.186 59.434 58.200 0.080 0.000 1.002 66 S CB -0.559 62.673 63.200 0.054 0.000 0.829 66 S HN 0.274 nan 8.310 nan 0.000 0.467 67 L N 1.375 122.538 121.223 -0.100 0.000 2.027 67 L HA 0.024 4.364 4.340 -0.000 0.000 0.206 67 L C 2.547 179.383 176.870 -0.056 0.000 1.074 67 L CA 1.852 56.578 54.840 -0.189 0.000 0.745 67 L CB -1.169 40.575 42.059 -0.525 0.000 0.898 67 L HN 0.448 nan 8.230 nan 0.000 0.433 68 C N -0.344 118.960 119.300 0.007 0.000 2.401 68 C HA -0.221 4.239 4.460 -0.000 0.000 0.276 68 C C 2.730 177.771 174.990 0.084 0.000 1.233 68 C CA 1.174 60.238 59.018 0.076 0.000 1.753 68 C CB -1.081 26.754 27.740 0.158 0.000 2.029 68 C HN 0.621 nan 8.230 nan 0.000 0.478 69 Q N 0.386 120.235 119.800 0.082 0.000 2.084 69 Q HA -0.145 4.194 4.340 -0.000 0.000 0.202 69 Q C 2.551 178.600 176.000 0.081 0.000 0.978 69 Q CA 1.719 57.566 55.803 0.075 0.000 0.844 69 Q CB -0.335 28.444 28.738 0.067 0.000 0.898 69 Q HN 0.775 nan 8.270 nan 0.000 0.426 70 A N 1.000 123.863 122.820 0.071 0.000 1.858 70 A HA -0.203 4.117 4.320 -0.000 0.000 0.216 70 A C 2.069 179.737 177.584 0.140 0.000 1.190 70 A CA 1.495 53.588 52.037 0.093 0.000 0.617 70 A CB -0.390 18.646 19.000 0.060 0.000 0.827 70 A HN 0.231 nan 8.150 nan 0.000 0.443 71 M N 0.895 120.573 119.600 0.130 0.000 2.132 71 M HA -0.106 4.374 4.480 -0.000 0.000 0.263 71 M C 2.441 178.863 176.300 0.202 0.000 1.065 71 M CA 2.077 57.477 55.300 0.167 0.000 1.122 71 M CB -1.898 30.783 32.600 0.136 0.000 1.365 71 M HN 0.647 nan 8.290 nan 0.000 0.411 72 S N 0.401 116.193 115.700 0.153 0.000 2.406 72 S HA -0.014 4.456 4.470 -0.000 0.000 0.228 72 S C 1.897 176.562 174.600 0.108 0.000 1.020 72 S CA 0.768 59.044 58.200 0.127 0.000 0.965 72 S CB -0.789 62.463 63.200 0.086 0.000 0.798 72 S HN 0.529 nan 8.310 nan 0.000 0.488 73 L N -0.102 121.194 121.223 0.122 0.000 2.591 73 L HA 0.390 4.730 4.340 -0.000 0.000 0.228 73 L C 0.467 177.420 176.870 0.139 0.000 1.133 73 L CA -0.173 54.727 54.840 0.101 0.000 0.880 73 L CB -0.282 41.830 42.059 0.089 0.000 1.033 73 L HN 0.261 nan 8.230 nan 0.000 0.450 74 F N 0.653 120.623 119.950 0.034 0.000 2.420 74 F HA 0.370 4.897 4.527 -0.000 0.000 0.352 74 F C 1.206 177.017 175.800 0.017 0.000 1.108 74 F CA -0.828 57.184 58.000 0.021 0.000 1.162 74 F CB 1.301 40.311 39.000 0.017 0.000 1.118 74 F HN -0.133 nan 8.300 nan 0.000 0.510 75 A N 3.735 126.156 122.820 -0.665 0.000 2.066 75 A HA 0.107 4.427 4.320 -0.000 0.000 0.218 75 A C 0.991 178.279 177.584 -0.493 0.000 1.157 75 A CA 1.181 52.928 52.037 -0.483 0.000 0.670 75 A CB -0.686 18.102 19.000 -0.353 0.000 0.804 75 A HN 0.708 nan 8.150 nan 0.000 0.453 76 S N -1.431 113.769 115.700 -0.832 0.000 2.806 76 S HA 0.593 5.063 4.470 -0.000 0.000 0.315 76 S C -0.281 174.225 174.600 -0.157 0.000 1.127 76 S CA -0.960 57.000 58.200 -0.400 0.000 0.918 76 S CB 0.566 63.557 63.200 -0.349 0.000 1.240 76 S HN 0.329 nan 8.310 nan 0.000 0.552 77 R N 1.766 122.112 120.500 -0.257 0.000 2.486 77 R HA 0.069 4.409 4.340 -0.000 0.000 0.304 77 R C 0.222 176.416 176.300 -0.178 0.000 0.913 77 R CA 0.499 56.289 56.100 -0.517 0.000 1.124 77 R CB -0.508 29.111 30.300 -1.136 0.000 0.891 77 R HN 0.780 nan 8.270 nan 0.000 0.410 78 Q N 0.569 120.421 119.800 0.088 0.000 2.553 78 Q HA 0.548 4.888 4.340 -0.000 0.000 0.293 78 Q C -1.279 174.924 176.000 0.339 0.000 1.038 78 Q CA -1.083 54.828 55.803 0.179 0.000 0.777 78 Q CB 2.123 30.903 28.738 0.070 0.000 1.487 78 Q HN 0.329 nan 8.270 nan 0.000 0.426 79 T N 1.134 115.788 114.554 0.167 0.000 2.907 79 T HA 0.674 5.024 4.350 -0.000 0.000 0.292 79 T C -1.582 173.191 174.700 0.122 0.000 1.043 79 T CA -0.649 61.554 62.100 0.172 0.000 1.003 79 T CB 1.431 70.470 68.868 0.285 0.000 1.084 79 T HN 0.509 nan 8.240 nan 0.000 0.483 80 L N 2.947 124.241 121.223 0.118 0.000 2.438 80 L HA 0.743 5.083 4.340 -0.000 0.000 0.270 80 L C -1.854 175.083 176.870 0.112 0.000 0.972 80 L CA -0.920 54.001 54.840 0.135 0.000 0.831 80 L CB 1.711 43.842 42.059 0.119 0.000 1.273 80 L HN 0.585 nan 8.230 nan 0.000 0.405 81 L N 5.635 126.929 121.223 0.118 0.000 2.294 81 L HA 0.601 4.941 4.340 -0.000 0.000 0.283 81 L C -1.485 175.435 176.870 0.082 0.000 1.015 81 L CA -0.204 54.685 54.840 0.083 0.000 0.831 81 L CB 1.136 43.230 42.059 0.058 0.000 1.217 81 L HN 0.558 nan 8.230 nan 0.000 0.420 82 L N 6.076 127.337 121.223 0.063 0.000 2.281 82 L HA 0.383 4.723 4.340 -0.000 0.000 0.285 82 L C -0.380 176.487 176.870 -0.007 0.000 1.074 82 L CA 0.233 55.098 54.840 0.043 0.000 0.817 82 L CB 1.139 43.199 42.059 0.003 0.000 1.168 82 L HN 0.527 nan 8.230 nan 0.000 0.434 83 L N 5.037 126.237 121.223 -0.038 0.000 2.259 83 L HA 0.300 4.640 4.340 -0.000 0.000 0.288 83 L C -0.229 176.585 176.870 -0.093 0.000 1.051 83 L CA -0.894 53.909 54.840 -0.061 0.000 0.824 83 L CB 0.920 42.931 42.059 -0.079 0.000 1.206 83 L HN 0.333 nan 8.230 nan 0.000 0.429 84 L N 5.871 127.048 121.223 -0.075 0.000 2.467 84 L HA 0.287 4.627 4.340 -0.000 0.000 0.270 84 L C -1.748 175.075 176.870 -0.079 0.000 1.205 84 L CA -1.135 53.651 54.840 -0.090 0.000 0.828 84 L CB -0.198 41.828 42.059 -0.055 0.000 1.101 84 L HN 0.311 nan 8.230 nan 0.000 0.479 85 P HA 0.062 nan 4.420 nan 0.000 0.271 85 P C 0.338 177.610 177.300 -0.046 0.000 1.233 85 P CA -0.205 62.850 63.100 -0.075 0.000 0.789 85 P CB 0.458 32.112 31.700 -0.076 0.000 0.951 86 E N 0.481 120.655 120.200 -0.043 0.000 2.077 86 E HA -0.200 4.149 4.350 -0.000 0.000 0.193 86 E C 1.318 177.907 176.600 -0.017 0.000 0.989 86 E CA 1.144 57.528 56.400 -0.027 0.000 0.800 86 E CB -0.280 29.404 29.700 -0.027 0.000 0.746 86 E HN 0.414 nan 8.360 nan 0.000 0.452 87 N N -0.028 118.661 118.700 -0.019 0.000 2.300 87 N HA 0.001 4.741 4.740 -0.000 0.000 0.179 87 N C 0.790 176.299 175.510 -0.003 0.000 1.016 87 N CA 1.188 54.232 53.050 -0.010 0.000 0.876 87 N CB 0.667 39.147 38.487 -0.013 0.000 0.979 87 N HN 0.205 nan 8.380 nan 0.000 0.432 88 G N 0.545 109.341 108.800 -0.007 0.000 2.406 88 G HA2 -0.075 3.885 3.960 -0.000 0.000 0.680 88 G HA3 -0.075 3.885 3.960 -0.000 0.000 0.680 88 G C -3.090 171.811 174.900 0.002 0.000 1.338 88 G CA -1.015 44.091 45.100 0.010 0.000 0.941 88 G HN -0.074 nan 8.290 nan 0.000 0.633 89 P HA 0.193 nan 4.420 nan 0.000 0.267 89 P C -0.079 177.238 177.300 0.029 0.000 1.205 89 P CA -0.017 63.085 63.100 0.003 0.000 0.765 89 P CB 0.656 32.373 31.700 0.028 0.000 0.828 90 N N 2.584 121.283 118.700 -0.001 0.000 2.431 90 N HA 0.202 4.942 4.740 -0.000 0.000 0.289 90 N C 1.330 176.860 175.510 0.033 0.000 1.277 90 N CA -0.387 52.670 53.050 0.012 0.000 0.972 90 N CB -0.648 37.834 38.487 -0.008 0.000 1.143 90 N HN 0.280 nan 8.380 nan 0.000 0.578 91 A N -0.434 122.408 122.820 0.037 0.000 1.883 91 A HA -0.061 4.259 4.320 -0.000 0.000 0.217 91 A C 2.188 179.811 177.584 0.065 0.000 1.186 91 A CA 2.723 54.795 52.037 0.057 0.000 0.624 91 A CB -1.588 17.443 19.000 0.051 0.000 0.822 91 A HN 0.867 nan 8.150 nan 0.000 0.444 92 A N -0.307 122.535 122.820 0.037 0.000 1.873 92 A HA -0.027 4.293 4.320 -0.000 0.000 0.215 92 A C 2.134 179.695 177.584 -0.039 0.000 1.186 92 A CA 1.386 53.440 52.037 0.027 0.000 0.616 92 A CB -0.601 18.392 19.000 -0.011 0.000 0.823 92 A HN 0.484 nan 8.150 nan 0.000 0.442 93 I N 0.482 121.002 120.570 -0.083 0.000 2.194 93 I HA -0.324 3.846 4.170 -0.000 0.000 0.246 93 I C 1.913 177.964 176.117 -0.109 0.000 1.093 93 I CA 1.275 62.484 61.300 -0.150 0.000 1.355 93 I CB -0.524 37.387 38.000 -0.148 0.000 1.046 93 I HN 0.365 nan 8.210 nan 0.000 0.413 94 N N 0.750 119.466 118.700 0.026 0.000 2.247 94 N HA -0.227 4.513 4.740 -0.000 0.000 0.189 94 N C 1.597 177.230 175.510 0.205 0.000 1.009 94 N CA 1.461 54.629 53.050 0.197 0.000 0.872 94 N CB -0.217 38.442 38.487 0.286 0.000 0.980 94 N HN 0.583 nan 8.380 nan 0.000 0.436 95 E N 0.696 120.989 120.200 0.155 0.000 2.060 95 E HA -0.045 4.305 4.350 -0.000 0.000 0.189 95 E C 1.897 178.644 176.600 0.246 0.000 0.974 95 E CA 0.421 56.980 56.400 0.266 0.000 0.808 95 E CB -0.048 29.899 29.700 0.411 0.000 0.768 95 E HN 0.406 nan 8.360 nan 0.000 0.453 96 Q N 0.358 120.108 119.800 -0.083 0.000 2.170 96 Q HA -0.158 4.182 4.340 -0.000 0.000 0.203 96 Q C 2.042 177.966 176.000 -0.127 0.000 0.976 96 Q CA 0.867 56.460 55.803 -0.350 0.000 0.858 96 Q CB 0.023 28.337 28.738 -0.708 0.000 0.907 96 Q HN 0.135 nan 8.270 nan 0.000 0.433 97 L N 0.394 121.530 121.223 -0.146 0.000 2.044 97 L HA -0.146 4.194 4.340 -0.000 0.000 0.205 97 L C 2.077 178.982 176.870 0.059 0.000 1.075 97 L CA 1.329 56.059 54.840 -0.185 0.000 0.747 97 L CB -0.871 40.812 42.059 -0.627 0.000 0.903 97 L HN 0.315 nan 8.230 nan 0.000 0.435 98 L N -0.739 120.597 121.223 0.189 0.000 2.042 98 L HA -0.260 4.080 4.340 -0.000 0.000 0.210 98 L C 2.210 179.210 176.870 0.218 0.000 1.076 98 L CA 2.100 57.098 54.840 0.264 0.000 0.749 98 L CB -0.817 41.407 42.059 0.276 0.000 0.893 98 L HN 0.339 nan 8.230 nan 0.000 0.432 99 T N 0.532 115.231 114.554 0.241 0.000 2.788 99 T HA -0.150 4.200 4.350 -0.000 0.000 0.268 99 T C 2.056 176.870 174.700 0.190 0.000 1.044 99 T CA 1.189 63.447 62.100 0.263 0.000 1.139 99 T CB -0.101 69.024 68.868 0.427 0.000 0.867 99 T HN 0.298 nan 8.240 nan 0.000 0.454 100 L N 0.379 121.681 121.223 0.130 0.000 2.109 100 L HA -0.056 4.284 4.340 -0.000 0.000 0.207 100 L C 2.925 179.860 176.870 0.108 0.000 1.086 100 L CA 1.089 55.981 54.840 0.086 0.000 0.760 100 L CB -1.030 41.041 42.059 0.019 0.000 0.910 100 L HN 0.249 nan 8.230 nan 0.000 0.437 101 T N -0.207 114.426 114.554 0.132 0.000 2.897 101 T HA -0.109 4.241 4.350 -0.000 0.000 0.271 101 T C 1.380 176.157 174.700 0.128 0.000 1.084 101 T CA 1.281 63.469 62.100 0.146 0.000 1.123 101 T CB -0.226 68.766 68.868 0.208 0.000 0.865 101 T HN 0.516 nan 8.240 nan 0.000 0.496 102 G N 0.204 109.082 108.800 0.130 0.000 3.383 102 G HA2 0.283 4.243 3.960 -0.000 0.000 0.251 102 G HA3 0.283 4.243 3.960 -0.000 0.000 0.251 102 G C 0.766 175.738 174.900 0.120 0.000 1.203 102 G CA -0.178 44.992 45.100 0.117 0.000 0.852 102 G HN 0.452 nan 8.290 nan 0.000 0.531 103 L N 0.172 121.473 121.223 0.131 0.000 2.906 103 L HA 0.546 4.886 4.340 -0.000 0.000 0.255 103 L C 0.684 177.675 176.870 0.202 0.000 1.166 103 L CA -0.305 54.624 54.840 0.149 0.000 0.977 103 L CB -0.191 41.946 42.059 0.129 0.000 1.313 103 L HN -0.017 nan 8.230 nan 0.000 0.549 104 L N 0.979 122.307 121.223 0.176 0.000 2.468 104 L HA 0.419 4.759 4.340 -0.000 0.000 0.254 104 L C 0.081 177.122 176.870 0.284 0.000 1.171 104 L CA -0.466 54.474 54.840 0.166 0.000 0.809 104 L CB 0.565 42.684 42.059 0.100 0.000 1.155 104 L HN 0.350 nan 8.230 nan 0.000 0.473 105 H N -1.796 117.321 119.070 0.077 0.000 2.866 105 H HA 0.031 4.587 4.556 -0.000 0.000 0.259 105 H C -0.797 174.588 175.328 0.094 0.000 1.442 105 H CA -0.664 55.427 56.048 0.070 0.000 1.156 105 H CB 0.229 30.026 29.762 0.059 0.000 1.785 105 H HN 0.512 nan 8.280 nan 0.000 0.456 106 D N 0.298 120.798 120.400 0.166 0.000 2.182 106 D HA -0.099 4.540 4.640 -0.000 0.000 0.201 106 D C 0.364 176.726 176.300 0.105 0.000 0.986 106 D CA 1.531 55.600 54.000 0.115 0.000 0.847 106 D CB -0.088 40.792 40.800 0.133 0.000 0.942 106 D HN 0.393 nan 8.370 nan 0.000 0.467 107 D N -0.109 120.292 120.400 0.001 0.000 2.370 107 D HA 0.155 4.795 4.640 -0.000 0.000 0.230 107 D C 0.080 176.310 176.300 -0.116 0.000 1.143 107 D CA -0.020 53.969 54.000 -0.019 0.000 0.834 107 D CB 0.358 41.185 40.800 0.044 0.000 0.944 107 D HN 0.154 nan 8.370 nan 0.000 0.504 108 L N 1.291 122.359 121.223 -0.258 0.000 2.514 108 L HA 0.301 4.641 4.340 -0.000 0.000 0.257 108 L C -1.095 175.778 176.870 0.005 0.000 1.101 108 L CA -0.423 54.351 54.840 -0.111 0.000 0.911 108 L CB 1.227 43.105 42.059 -0.303 0.000 1.162 108 L HN -0.159 nan 8.230 nan 0.000 0.477 109 L N 3.957 125.233 121.223 0.088 0.000 2.360 109 L HA 0.262 4.601 4.340 -0.000 0.000 0.276 109 L C -0.505 176.383 176.870 0.032 0.000 1.121 109 L CA -0.257 54.572 54.840 -0.019 0.000 0.845 109 L CB 1.302 43.207 42.059 -0.257 0.000 1.143 109 L HN 0.507 nan 8.230 nan 0.000 0.452 110 L N 6.714 127.970 121.223 0.055 0.000 2.322 110 L HA 0.607 4.947 4.340 -0.000 0.000 0.279 110 L C -0.800 176.133 176.870 0.104 0.000 1.036 110 L CA 0.042 54.927 54.840 0.075 0.000 0.807 110 L CB 1.439 43.542 42.059 0.074 0.000 1.226 110 L HN 0.420 nan 8.230 nan 0.000 0.433 111 I N 5.475 126.103 120.570 0.097 0.000 2.512 111 I HA 0.419 4.589 4.170 -0.000 0.000 0.287 111 I C -1.085 175.085 176.117 0.088 0.000 1.069 111 I CA -0.745 60.620 61.300 0.110 0.000 1.056 111 I CB 2.062 40.105 38.000 0.071 0.000 1.229 111 I HN 0.282 nan 8.210 nan 0.000 0.429 112 V N 6.201 126.178 119.914 0.104 0.000 2.581 112 V HA 0.663 4.783 4.120 -0.000 0.000 0.303 112 V C -0.331 175.814 176.094 0.085 0.000 1.041 112 V CA -0.640 61.706 62.300 0.078 0.000 0.907 112 V CB 2.248 34.133 31.823 0.103 0.000 0.994 112 V HN 0.878 nan 8.190 nan 0.000 0.442 113 R N 2.380 122.910 120.500 0.050 0.000 2.548 113 R HA 0.837 5.177 4.340 -0.000 0.000 0.280 113 R C -0.544 175.774 176.300 0.030 0.000 1.061 113 R CA -0.118 56.012 56.100 0.050 0.000 0.915 113 R CB 2.057 32.378 30.300 0.034 0.000 1.210 113 R HN 1.016 nan 8.270 nan 0.000 0.442 114 G N 1.624 110.451 108.800 0.044 0.000 2.489 114 G HA2 0.228 4.188 3.960 -0.000 0.000 0.305 114 G HA3 0.228 4.188 3.960 -0.000 0.000 0.305 114 G C -1.483 173.440 174.900 0.039 0.000 1.311 114 G CA -0.859 44.259 45.100 0.029 0.000 0.813 114 G HN 0.750 nan 8.290 nan 0.000 0.480 115 N N -0.040 118.677 118.700 0.029 0.000 2.322 115 N HA 0.355 5.095 4.740 -0.000 0.000 0.270 115 N C 0.295 175.830 175.510 0.042 0.000 1.286 115 N CA -0.464 52.602 53.050 0.027 0.000 0.948 115 N CB 0.196 38.691 38.487 0.013 0.000 1.164 115 N HN 0.853 nan 8.380 nan 0.000 0.551 116 K N -0.141 120.276 120.400 0.030 0.000 2.448 116 K HA 0.131 4.451 4.320 -0.000 0.000 0.278 116 K C -0.683 175.930 176.600 0.023 0.000 1.009 116 K CA -0.180 56.125 56.287 0.029 0.000 0.995 116 K CB 0.001 32.511 32.500 0.016 0.000 0.917 116 K HN 0.457 nan 8.250 nan 0.000 0.481 117 L N 2.631 123.863 121.223 0.015 0.000 2.399 117 L HA 0.202 4.542 4.340 -0.000 0.000 0.266 117 L C 0.606 177.440 176.870 -0.060 0.000 1.114 117 L CA -0.890 53.944 54.840 -0.010 0.000 0.804 117 L CB 1.472 43.505 42.059 -0.043 0.000 1.146 117 L HN 0.902 nan 8.230 nan 0.000 0.451 118 S N 1.381 117.049 115.700 -0.053 0.000 2.592 118 S HA 0.135 4.605 4.470 -0.000 0.000 0.271 118 S C 1.068 175.601 174.600 -0.112 0.000 1.326 118 S CA -0.805 57.358 58.200 -0.061 0.000 1.024 118 S CB 1.144 64.325 63.200 -0.033 0.000 0.921 118 S HN 0.696 nan 8.310 nan 0.000 0.527 119 K N 1.822 122.163 120.400 -0.099 0.000 2.293 119 K HA -0.169 4.151 4.320 -0.000 0.000 0.204 119 K C 1.785 178.306 176.600 -0.132 0.000 1.045 119 K CA 1.700 57.914 56.287 -0.123 0.000 0.933 119 K CB -1.578 30.876 32.500 -0.076 0.000 0.736 119 K HN 0.690 nan 8.250 nan 0.000 0.463 120 A N 1.955 124.717 122.820 -0.096 0.000 1.843 120 A HA -0.109 4.211 4.320 -0.000 0.000 0.213 120 A C 2.234 179.759 177.584 -0.097 0.000 1.202 120 A CA 0.906 52.898 52.037 -0.075 0.000 0.607 120 A CB -0.505 18.473 19.000 -0.037 0.000 0.847 120 A HN 0.408 nan 8.150 nan 0.000 0.445 121 Q N -0.158 119.591 119.800 -0.084 0.000 2.376 121 Q HA -0.193 4.146 4.340 -0.000 0.000 0.211 121 Q C 1.349 177.207 176.000 -0.238 0.000 0.986 121 Q CA 1.402 57.171 55.803 -0.056 0.000 0.886 121 Q CB -0.168 28.578 28.738 0.013 0.000 0.927 121 Q HN 0.724 nan 8.270 nan 0.000 0.457 122 E N -0.125 119.823 120.200 -0.421 0.000 2.481 122 E HA -0.028 4.322 4.350 -0.000 0.000 0.195 122 E C 0.990 177.266 176.600 -0.540 0.000 1.047 122 E CA -0.066 55.803 56.400 -0.885 0.000 0.867 122 E CB 0.285 29.442 29.700 -0.904 0.000 0.858 122 E HN 0.349 nan 8.360 nan 0.000 0.513 123 N N 0.860 119.408 118.700 -0.254 0.000 2.409 123 N HA 0.024 4.763 4.740 -0.000 0.000 0.174 123 N C 0.341 175.807 175.510 -0.074 0.000 1.037 123 N CA 0.214 53.196 53.050 -0.113 0.000 0.898 123 N CB 0.088 38.534 38.487 -0.069 0.000 1.010 123 N HN -0.003 nan 8.380 nan 0.000 0.445 124 A N 1.288 124.047 122.820 -0.101 0.000 2.583 124 A HA 0.212 4.532 4.320 -0.000 0.000 0.249 124 A C 1.676 179.231 177.584 -0.049 0.000 1.035 124 A CA 0.592 52.607 52.037 -0.036 0.000 0.777 124 A CB -0.136 18.892 19.000 0.045 0.000 0.942 124 A HN 0.358 nan 8.150 nan 0.000 0.516 125 A N 4.593 127.452 122.820 0.065 0.000 1.968 125 A HA -0.295 4.025 4.320 -0.000 0.000 0.227 125 A C 1.982 179.635 177.584 0.115 0.000 1.381 125 A CA 2.524 54.618 52.037 0.095 0.000 0.697 125 A CB -1.397 17.690 19.000 0.145 0.000 0.836 125 A HN 1.581 nan 8.150 nan 0.000 0.497 126 W N -1.429 119.940 121.300 0.114 0.000 2.355 126 W HA -0.190 4.470 4.660 -0.000 0.000 0.309 126 W C 1.989 178.575 176.519 0.112 0.000 1.206 126 W CA 1.301 58.709 57.345 0.105 0.000 1.284 126 W CB -1.347 28.176 29.460 0.105 0.000 1.145 126 W HN 0.349 nan 8.180 nan 0.000 0.502 127 F N 3.749 122.967 119.950 -1.220 0.000 2.102 127 F HA -0.219 4.308 4.527 -0.000 0.000 0.298 127 F C 2.881 178.392 175.800 -0.481 0.000 1.105 127 F CA 3.672 60.943 58.000 -1.214 0.000 1.239 127 F CB -0.647 37.545 39.000 -1.346 0.000 0.991 127 F HN -0.070 nan 8.300 nan 0.000 0.474 128 T N -1.503 112.966 114.554 -0.142 0.000 3.007 128 T HA 0.002 4.352 4.350 -0.000 0.000 0.270 128 T C 2.010 176.636 174.700 -0.123 0.000 1.107 128 T CA 0.714 62.759 62.100 -0.092 0.000 1.118 128 T CB -0.843 68.024 68.868 -0.002 0.000 0.889 128 T HN 0.293 nan 8.240 nan 0.000 0.506 129 A N 1.772 124.534 122.820 -0.096 0.000 1.929 129 A HA 0.255 4.575 4.320 -0.000 0.000 0.216 129 A C 2.242 179.777 177.584 -0.082 0.000 1.176 129 A CA 0.980 52.992 52.037 -0.041 0.000 0.628 129 A CB -0.650 18.374 19.000 0.041 0.000 0.816 129 A HN 0.552 nan 8.150 nan 0.000 0.444 130 L N -0.789 120.341 121.223 -0.155 0.000 2.418 130 L HA 0.103 4.443 4.340 -0.000 0.000 0.218 130 L C 2.497 179.212 176.870 -0.258 0.000 1.125 130 L CA 0.494 55.228 54.840 -0.175 0.000 0.835 130 L CB -0.349 41.609 42.059 -0.169 0.000 0.953 130 L HN 0.324 nan 8.230 nan 0.000 0.454 131 A N 0.484 123.104 122.820 -0.333 0.000 2.298 131 A HA -0.225 4.095 4.320 -0.000 0.000 0.215 131 A C 1.915 179.392 177.584 -0.177 0.000 1.193 131 A CA 1.904 53.757 52.037 -0.307 0.000 0.697 131 A CB -0.541 18.306 19.000 -0.256 0.000 0.774 131 A HN 0.522 nan 8.150 nan 0.000 0.492 132 N N -1.884 116.731 118.700 -0.141 0.000 2.218 132 N HA 0.092 4.832 4.740 -0.000 0.000 0.224 132 N C 1.442 176.895 175.510 -0.096 0.000 1.248 132 N CA 0.271 53.262 53.050 -0.098 0.000 0.875 132 N CB 0.091 38.538 38.487 -0.066 0.000 1.165 132 N HN 0.416 nan 8.380 nan 0.000 0.485 133 R N 0.131 120.565 120.500 -0.108 0.000 2.128 133 R HA 0.178 4.518 4.340 -0.000 0.000 0.211 133 R C 0.678 176.885 176.300 -0.156 0.000 1.067 133 R CA 0.534 56.573 56.100 -0.102 0.000 1.010 133 R CB 0.178 30.434 30.300 -0.073 0.000 0.922 133 R HN 0.219 nan 8.270 nan 0.000 0.457 134 S N -0.628 114.953 115.700 -0.198 0.000 2.713 134 S HA 0.440 4.910 4.470 -0.000 0.000 0.277 134 S C -0.053 174.370 174.600 -0.295 0.000 1.168 134 S CA -0.802 57.231 58.200 -0.278 0.000 0.994 134 S CB 1.915 64.966 63.200 -0.248 0.000 1.054 134 S HN -0.111 nan 8.310 nan 0.000 0.555 135 V N 1.369 121.055 119.914 -0.380 0.000 2.588 135 V HA 0.497 4.617 4.120 -0.000 0.000 0.304 135 V C -0.623 175.392 176.094 -0.132 0.000 1.042 135 V CA -0.628 61.510 62.300 -0.270 0.000 0.877 135 V CB 1.596 33.207 31.823 -0.354 0.000 0.996 135 V HN 0.952 nan 8.190 nan 0.000 0.425 136 Q N 3.258 123.024 119.800 -0.055 0.000 2.333 136 Q HA 0.636 4.976 4.340 -0.000 0.000 0.265 136 Q C -1.746 174.275 176.000 0.036 0.000 0.989 136 Q CA -0.453 55.360 55.803 0.016 0.000 0.842 136 Q CB 2.051 30.809 28.738 0.033 0.000 1.262 136 Q HN 0.594 nan 8.270 nan 0.000 0.451 137 V N 3.836 123.797 119.914 0.079 0.000 2.328 137 V HA 0.240 4.360 4.120 -0.000 0.000 0.278 137 V C -0.083 176.052 176.094 0.068 0.000 1.021 137 V CA -0.584 61.761 62.300 0.076 0.000 0.838 137 V CB 1.509 33.398 31.823 0.110 0.000 0.999 137 V HN 0.798 nan 8.190 nan 0.000 0.447 138 T N 4.557 119.140 114.554 0.048 0.000 2.848 138 T HA 0.108 4.458 4.350 -0.000 0.000 0.283 138 T C 0.176 174.931 174.700 0.092 0.000 0.919 138 T CA -0.077 62.063 62.100 0.066 0.000 1.071 138 T CB -0.392 68.509 68.868 0.055 0.000 0.912 138 T HN 0.732 nan 8.240 nan 0.000 0.570 139 C N 5.955 125.289 119.300 0.056 0.000 2.168 139 C HA 0.472 4.932 4.460 -0.000 0.000 0.333 139 C C 0.575 175.564 174.990 -0.001 0.000 1.106 139 C CA -0.889 58.141 59.018 0.021 0.000 1.574 139 C CB -1.116 26.634 27.740 0.016 0.000 2.055 139 C HN 0.725 nan 8.230 nan 0.000 0.473 143 E N 0.596 120.676 120.200 -0.201 0.000 2.442 143 E HA 0.014 4.364 4.350 -0.000 0.000 0.260 143 E C 1.251 177.773 176.600 -0.131 0.000 1.148 143 E CA -0.134 56.184 56.400 -0.136 0.000 0.976 143 E CB 0.424 30.068 29.700 -0.094 0.000 0.967 143 E HN 0.368 nan 8.360 nan 0.000 0.454 144 Q N 0.532 120.266 119.800 -0.110 0.000 2.197 144 Q HA -0.323 4.017 4.340 -0.000 0.000 0.211 144 Q C 1.852 177.796 176.000 -0.094 0.000 0.993 144 Q CA 2.115 57.852 55.803 -0.110 0.000 0.883 144 Q CB -0.375 28.308 28.738 -0.091 0.000 0.916 144 Q HN 0.681 nan 8.270 nan 0.000 0.418 145 A N 0.171 122.946 122.820 -0.075 0.000 1.930 145 A HA -0.104 4.216 4.320 -0.000 0.000 0.215 145 A C 1.805 179.354 177.584 -0.058 0.000 1.176 145 A CA 0.843 52.847 52.037 -0.055 0.000 0.632 145 A CB 0.142 19.119 19.000 -0.037 0.000 0.819 145 A HN 0.159 nan 8.150 nan 0.000 0.445 146 Q N -0.925 118.821 119.800 -0.089 0.000 2.319 146 Q HA 0.166 4.506 4.340 -0.000 0.000 0.202 146 Q C 1.611 177.586 176.000 -0.043 0.000 0.896 146 Q CA 0.064 55.817 55.803 -0.084 0.000 0.942 146 Q CB -0.042 28.594 28.738 -0.170 0.000 1.083 146 Q HN 0.552 nan 8.270 nan 0.000 0.510 147 L N 1.836 123.018 121.223 -0.068 0.000 2.017 147 L HA -0.045 4.295 4.340 -0.000 0.000 0.208 147 L C -0.973 175.937 176.870 0.067 0.000 1.073 147 L CA 2.039 56.855 54.840 -0.040 0.000 0.745 147 L CB -1.253 40.746 42.059 -0.101 0.000 0.894 147 L HN 0.029 nan 8.230 nan 0.000 0.432 148 P HA -0.135 nan 4.420 nan 0.000 0.216 148 P C 1.429 178.767 177.300 0.063 0.000 1.153 148 P CA 1.086 64.209 63.100 0.037 0.000 0.848 148 P CB -0.048 31.651 31.700 -0.001 0.000 0.787 149 R N -1.065 119.466 120.500 0.051 0.000 2.105 149 R HA -0.161 4.179 4.340 -0.000 0.000 0.239 149 R C 2.028 178.383 176.300 0.092 0.000 1.135 149 R CA 1.560 57.689 56.100 0.048 0.000 0.967 149 R CB -1.682 28.633 30.300 0.025 0.000 0.861 149 R HN 0.227 nan 8.270 nan 0.000 0.442 150 W N -0.508 120.751 121.300 -0.068 0.000 2.381 150 W HA -0.108 4.551 4.660 -0.000 0.000 0.301 150 W C 1.697 178.192 176.519 -0.040 0.000 1.205 150 W CA 1.384 58.694 57.345 -0.059 0.000 1.285 150 W CB -0.171 29.244 29.460 -0.075 0.000 1.133 150 W HN -0.098 nan 8.180 nan 0.000 0.521 151 V N 1.269 121.321 119.914 0.230 0.000 2.407 151 V HA -0.283 3.837 4.120 -0.000 0.000 0.248 151 V C 2.440 178.481 176.094 -0.088 0.000 1.055 151 V CA 2.063 64.396 62.300 0.054 0.000 1.049 151 V CB -1.579 30.333 31.823 0.149 0.000 0.662 151 V HN 0.326 nan 8.190 nan 0.000 0.455 152 A N -0.241 122.553 122.820 -0.042 0.000 1.930 152 A HA -0.002 4.318 4.320 -0.000 0.000 0.217 152 A C 2.388 179.908 177.584 -0.106 0.000 1.175 152 A CA 1.800 53.803 52.037 -0.057 0.000 0.627 152 A CB -0.573 18.413 19.000 -0.023 0.000 0.815 152 A HN 0.537 nan 8.150 nan 0.000 0.443 153 A N -0.108 122.623 122.820 -0.149 0.000 1.872 153 A HA -0.081 4.239 4.320 -0.000 0.000 0.214 153 A C 2.179 179.604 177.584 -0.266 0.000 1.187 153 A CA 1.916 53.846 52.037 -0.180 0.000 0.614 153 A CB -0.429 18.468 19.000 -0.171 0.000 0.826 153 A HN 0.421 nan 8.150 nan 0.000 0.442 154 R N 0.259 120.482 120.500 -0.462 0.000 2.096 154 R HA -0.009 4.330 4.340 -0.000 0.000 0.235 154 R C 2.062 178.184 176.300 -0.297 0.000 1.127 154 R CA 1.909 57.698 56.100 -0.519 0.000 0.968 154 R CB -0.811 28.906 30.300 -0.971 0.000 0.861 154 R HN 0.400 nan 8.270 nan 0.000 0.440 155 A N 0.274 122.958 122.820 -0.228 0.000 1.897 155 A HA -0.108 4.212 4.320 -0.000 0.000 0.215 155 A C 2.091 179.617 177.584 -0.098 0.000 1.181 155 A CA 1.546 53.506 52.037 -0.129 0.000 0.620 155 A CB -0.475 18.475 19.000 -0.084 0.000 0.821 155 A HN 0.374 nan 8.150 nan 0.000 0.443 156 K N 0.265 120.605 120.400 -0.100 0.000 2.209 156 K HA -0.201 4.119 4.320 -0.000 0.000 0.204 156 K C 2.171 178.729 176.600 -0.070 0.000 1.048 156 K CA 1.609 57.853 56.287 -0.071 0.000 0.940 156 K CB -0.158 32.305 32.500 -0.061 0.000 0.729 156 K HN 0.785 nan 8.250 nan 0.000 0.451 157 Q N -0.206 119.538 119.800 -0.093 0.000 2.389 157 Q HA -0.052 4.288 4.340 -0.000 0.000 0.204 157 Q C 1.329 177.289 176.000 -0.067 0.000 0.944 157 Q CA 0.623 56.380 55.803 -0.078 0.000 0.908 157 Q CB 0.038 28.721 28.738 -0.091 0.000 1.002 157 Q HN 0.302 nan 8.270 nan 0.000 0.493 158 L N 1.307 122.486 121.223 -0.073 0.000 2.627 158 L HA 0.101 4.441 4.340 -0.000 0.000 0.232 158 L C -0.030 176.820 176.870 -0.034 0.000 1.150 158 L CA -0.284 54.523 54.840 -0.054 0.000 0.917 158 L CB -0.268 41.755 42.059 -0.060 0.000 1.104 158 L HN 0.321 nan 8.230 nan 0.000 0.445 159 N N 1.018 119.698 118.700 -0.034 0.000 2.746 159 N HA -0.193 4.547 4.740 -0.000 0.000 0.250 159 N C -1.261 174.242 175.510 -0.012 0.000 1.055 159 N CA 0.453 53.491 53.050 -0.021 0.000 0.699 159 N CB -0.862 37.617 38.487 -0.013 0.000 0.919 159 N HN 0.038 nan 8.380 nan 0.000 0.548 160 L N 1.043 122.254 121.223 -0.019 0.000 2.365 160 L HA 0.422 4.762 4.340 -0.000 0.000 0.273 160 L C 0.381 177.243 176.870 -0.014 0.000 1.000 160 L CA -0.470 54.365 54.840 -0.009 0.000 0.819 160 L CB 1.729 43.783 42.059 -0.009 0.000 1.284 160 L HN 0.138 nan 8.230 nan 0.000 0.418 161 E N 4.310 124.505 120.200 -0.008 0.000 2.026 161 E HA 0.230 4.580 4.350 -0.000 0.000 0.253 161 E C -0.509 176.081 176.600 -0.017 0.000 1.056 161 E CA -0.128 56.263 56.400 -0.015 0.000 0.927 161 E CB 0.657 30.348 29.700 -0.015 0.000 1.172 161 E HN 0.368 nan 8.360 nan 0.000 0.445 162 L N 3.413 124.626 121.223 -0.016 0.000 2.295 162 L HA 0.144 4.484 4.340 -0.000 0.000 0.288 162 L C -0.339 176.524 176.870 -0.012 0.000 1.079 162 L CA -0.653 54.180 54.840 -0.012 0.000 0.830 162 L CB 0.285 42.340 42.059 -0.006 0.000 1.200 162 L HN 0.331 nan 8.230 nan 0.000 0.438 163 D N 2.813 123.201 120.400 -0.020 0.000 2.419 163 D HA -0.072 4.568 4.640 -0.000 0.000 0.236 163 D C 0.822 177.121 176.300 -0.002 0.000 1.165 163 D CA 0.217 54.207 54.000 -0.017 0.000 0.882 163 D CB 0.851 41.633 40.800 -0.030 0.000 1.201 163 D HN 0.518 nan 8.370 nan 0.000 0.443 164 D N 0.612 121.013 120.400 0.002 0.000 2.117 164 D HA -0.122 4.518 4.640 -0.000 0.000 0.198 164 D C 1.790 178.106 176.300 0.026 0.000 0.982 164 D CA 1.529 55.537 54.000 0.014 0.000 0.828 164 D CB 0.021 40.828 40.800 0.012 0.000 0.967 164 D HN 0.399 nan 8.370 nan 0.000 0.464 165 A N 1.060 123.892 122.820 0.020 0.000 1.873 165 A HA 0.025 4.345 4.320 -0.000 0.000 0.215 165 A C 2.290 179.898 177.584 0.041 0.000 1.186 165 A CA 1.800 53.856 52.037 0.032 0.000 0.616 165 A CB -1.029 17.979 19.000 0.014 0.000 0.823 165 A HN 0.230 nan 8.150 nan 0.000 0.442 166 A N 0.568 123.400 122.820 0.021 0.000 1.892 166 A HA -0.286 4.034 4.320 -0.000 0.000 0.218 166 A C 2.082 179.699 177.584 0.055 0.000 1.188 166 A CA 2.158 54.211 52.037 0.025 0.000 0.631 166 A CB -0.817 18.181 19.000 -0.003 0.000 0.822 166 A HN 0.591 nan 8.150 nan 0.000 0.447 167 N N -0.106 118.622 118.700 0.047 0.000 2.094 167 N HA -0.222 4.518 4.740 -0.000 0.000 0.191 167 N C 1.870 177.425 175.510 0.074 0.000 1.023 167 N CA 2.176 55.260 53.050 0.057 0.000 0.857 167 N CB -0.420 38.090 38.487 0.037 0.000 1.013 167 N HN 0.699 nan 8.380 nan 0.000 0.426 168 Q N -0.285 119.565 119.800 0.084 0.000 2.119 168 Q HA -0.055 4.285 4.340 -0.000 0.000 0.201 168 Q C 2.198 178.321 176.000 0.205 0.000 0.972 168 Q CA 1.249 57.129 55.803 0.129 0.000 0.847 168 Q CB 0.068 28.917 28.738 0.184 0.000 0.903 168 Q HN 0.220 nan 8.270 nan 0.000 0.433 169 V N 1.341 121.353 119.914 0.162 0.000 2.255 169 V HA -0.281 3.839 4.120 -0.000 0.000 0.247 169 V C 2.250 178.430 176.094 0.143 0.000 1.051 169 V CA 1.606 63.996 62.300 0.151 0.000 1.018 169 V CB -0.562 31.312 31.823 0.084 0.000 0.641 169 V HN 0.359 nan 8.190 nan 0.000 0.445 170 L N -0.736 120.573 121.223 0.144 0.000 2.079 170 L HA -0.249 4.090 4.340 -0.000 0.000 0.210 170 L C 2.549 179.553 176.870 0.223 0.000 1.081 170 L CA 1.650 56.617 54.840 0.211 0.000 0.752 170 L CB -0.557 41.630 42.059 0.213 0.000 0.896 170 L HN 0.450 nan 8.230 nan 0.000 0.433 171 C N -1.746 117.629 119.300 0.126 0.000 2.466 171 C HA -0.156 4.304 4.460 -0.000 0.000 0.278 171 C C 2.524 177.489 174.990 -0.042 0.000 1.288 171 C CA 0.016 59.047 59.018 0.021 0.000 1.722 171 C CB -0.900 26.776 27.740 -0.105 0.000 2.017 171 C HN 0.437 nan 8.230 nan 0.000 0.488 172 Y N -0.113 120.210 120.300 0.039 0.000 2.421 172 Y HA 0.017 4.567 4.550 -0.000 0.000 0.292 172 Y C 1.705 177.601 175.900 -0.006 0.000 1.136 172 Y CA 0.588 58.696 58.100 0.013 0.000 1.255 172 Y CB -0.309 38.152 38.460 0.003 0.000 0.991 172 Y HN 0.323 nan 8.280 nan 0.000 0.552 173 C N -0.208 119.138 119.300 0.075 0.000 2.366 173 C HA 0.287 4.747 4.460 -0.000 0.000 0.345 173 C C 0.072 175.012 174.990 -0.084 0.000 1.209 173 C CA -0.780 58.154 59.018 -0.140 0.000 2.050 173 C CB -1.112 26.383 27.740 -0.409 0.000 2.359 173 C HN 0.683 nan 8.230 nan 0.000 0.527 174 Y N 0.915 121.274 120.300 0.098 0.000 3.825 174 Y HA -0.192 4.358 4.550 -0.000 0.000 0.221 174 Y C 0.674 176.591 175.900 0.029 0.000 1.195 174 Y CA 0.997 59.139 58.100 0.071 0.000 1.699 174 Y CB -2.121 36.371 38.460 0.054 0.000 1.531 174 Y HN 0.835 nan 8.280 nan 0.000 0.640 175 E N 1.363 121.640 120.200 0.129 0.000 2.491 175 E HA 0.242 4.592 4.350 -0.000 0.000 0.250 175 E C 1.446 178.044 176.600 -0.003 0.000 1.061 175 E CA 1.088 57.506 56.400 0.029 0.000 0.942 175 E CB -0.152 29.535 29.700 -0.021 0.000 0.957 175 E HN 0.654 nan 8.360 nan 0.000 0.480 176 G N 4.457 113.233 108.800 -0.040 0.000 2.213 176 G HA2 -0.294 3.666 3.960 -0.000 0.000 0.236 176 G HA3 -0.294 3.666 3.960 -0.000 0.000 0.236 176 G C 0.345 175.194 174.900 -0.086 0.000 0.991 176 G CA 0.148 45.194 45.100 -0.090 0.000 0.629 176 G HN 0.595 nan 8.290 nan 0.000 0.517 177 N N 1.546 120.235 118.700 -0.019 0.000 2.868 177 N HA 0.412 5.152 4.740 -0.000 0.000 0.252 177 N C 1.809 177.282 175.510 -0.061 0.000 1.130 177 N CA -0.347 52.690 53.050 -0.023 0.000 1.026 177 N CB -0.171 38.345 38.487 0.047 0.000 1.335 177 N HN 0.316 nan 8.380 nan 0.000 0.516 178 L N 1.251 122.384 121.223 -0.150 0.000 2.189 178 L HA -0.203 4.137 4.340 -0.000 0.000 0.214 178 L C 1.898 178.786 176.870 0.029 0.000 1.097 178 L CA 0.754 55.487 54.840 -0.179 0.000 0.764 178 L CB -0.368 41.363 42.059 -0.547 0.000 0.900 178 L HN 0.436 nan 8.230 nan 0.000 0.436 179 L N 0.350 121.569 121.223 -0.007 0.000 2.093 179 L HA -0.104 4.236 4.340 -0.000 0.000 0.208 179 L C 2.624 179.470 176.870 -0.040 0.000 1.085 179 L CA 1.922 56.769 54.840 0.011 0.000 0.755 179 L CB -0.606 41.451 42.059 -0.004 0.000 0.904 179 L HN 0.110 nan 8.230 nan 0.000 0.435 180 A N -0.324 122.434 122.820 -0.102 0.000 1.873 180 A HA -0.117 4.203 4.320 -0.000 0.000 0.215 180 A C 2.204 179.512 177.584 -0.460 0.000 1.186 180 A CA 1.813 53.676 52.037 -0.289 0.000 0.616 180 A CB -0.902 17.920 19.000 -0.297 0.000 0.823 180 A HN 0.497 nan 8.150 nan 0.000 0.442 181 L N -0.801 120.260 121.223 -0.269 0.000 2.191 181 L HA -0.179 4.161 4.340 -0.000 0.000 0.212 181 L C 2.952 179.805 176.870 -0.028 0.000 1.103 181 L CA 0.978 55.743 54.840 -0.125 0.000 0.769 181 L CB -0.571 41.588 42.059 0.166 0.000 0.908 181 L HN 0.446 nan 8.230 nan 0.000 0.438 182 A N -0.780 122.058 122.820 0.031 0.000 1.898 182 A HA -0.128 4.192 4.320 -0.000 0.000 0.214 182 A C 2.307 179.865 177.584 -0.044 0.000 1.183 182 A CA 0.744 52.786 52.037 0.007 0.000 0.622 182 A CB -0.236 18.807 19.000 0.072 0.000 0.824 182 A HN 0.324 nan 8.150 nan 0.000 0.444 183 Q N -0.201 119.557 119.800 -0.070 0.000 2.020 183 Q HA -0.179 4.161 4.340 -0.000 0.000 0.202 183 Q C 2.499 178.454 176.000 -0.076 0.000 0.982 183 Q CA 1.699 57.460 55.803 -0.070 0.000 0.838 183 Q CB -0.758 27.930 28.738 -0.084 0.000 0.899 183 Q HN 0.620 nan 8.270 nan 0.000 0.423 184 A N 1.180 123.913 122.820 -0.144 0.000 1.917 184 A HA -0.198 4.122 4.320 -0.000 0.000 0.219 184 A C 2.280 179.860 177.584 -0.007 0.000 1.182 184 A CA 1.493 53.477 52.037 -0.089 0.000 0.633 184 A CB -0.896 17.976 19.000 -0.213 0.000 0.819 184 A HN 0.321 nan 8.150 nan 0.000 0.448 185 L N -1.299 119.911 121.223 -0.023 0.000 2.083 185 L HA -0.199 4.141 4.340 -0.000 0.000 0.209 185 L C 2.604 179.476 176.870 0.004 0.000 1.083 185 L CA 1.702 56.543 54.840 0.002 0.000 0.752 185 L CB -0.452 41.590 42.059 -0.029 0.000 0.899 185 L HN 0.455 nan 8.230 nan 0.000 0.433 186 E N -0.465 119.726 120.200 -0.015 0.000 2.107 186 E HA -0.151 4.199 4.350 -0.000 0.000 0.191 186 E C 2.367 178.963 176.600 -0.006 0.000 0.982 186 E CA 0.716 57.108 56.400 -0.014 0.000 0.809 186 E CB 0.112 29.798 29.700 -0.024 0.000 0.756 186 E HN 0.304 nan 8.360 nan 0.000 0.459 187 R N 0.258 120.755 120.500 -0.005 0.000 2.066 187 R HA -0.058 4.282 4.340 -0.000 0.000 0.232 187 R C 2.405 178.707 176.300 0.005 0.000 1.131 187 R CA 0.901 56.996 56.100 -0.007 0.000 0.955 187 R CB -0.371 29.928 30.300 -0.002 0.000 0.851 187 R HN 0.198 nan 8.270 nan 0.000 0.432 188 L N 0.501 121.758 121.223 0.056 0.000 2.263 188 L HA -0.212 4.128 4.340 -0.000 0.000 0.216 188 L C 2.529 179.485 176.870 0.142 0.000 1.111 188 L CA 1.125 56.049 54.840 0.139 0.000 0.773 188 L CB -0.336 41.834 42.059 0.184 0.000 0.906 188 L HN 0.252 nan 8.230 nan 0.000 0.439 189 S N -0.495 115.248 115.700 0.072 0.000 2.446 189 S HA -0.003 4.467 4.470 -0.000 0.000 0.225 189 S C 1.870 176.481 174.600 0.020 0.000 1.016 189 S CA 0.359 58.596 58.200 0.062 0.000 0.943 189 S CB 0.089 63.307 63.200 0.030 0.000 0.786 189 S HN 0.347 nan 8.310 nan 0.000 0.508 190 L N 0.803 122.012 121.223 -0.023 0.000 2.131 190 L HA 0.070 4.410 4.340 -0.000 0.000 0.206 190 L C 2.364 179.152 176.870 -0.136 0.000 1.087 190 L CA 0.696 55.499 54.840 -0.063 0.000 0.767 190 L CB -0.434 41.586 42.059 -0.066 0.000 0.917 190 L HN 0.313 nan 8.230 nan 0.000 0.441 191 L N -1.403 119.689 121.223 -0.220 0.000 1.989 191 L HA -0.184 4.155 4.340 -0.000 0.000 0.211 191 L C 0.582 177.038 176.870 -0.691 0.000 1.071 191 L CA 1.229 55.737 54.840 -0.553 0.000 0.749 191 L CB -0.260 41.320 42.059 -0.798 0.000 0.890 191 L HN 0.346 nan 8.230 nan 0.000 0.431 192 W N -0.159 121.142 121.300 0.001 0.000 2.406 192 W HA 0.290 4.950 4.660 -0.000 0.000 0.308 192 W C -1.879 174.639 176.519 -0.002 0.000 0.965 192 W CA -1.931 55.415 57.345 0.000 0.000 1.589 192 W CB 0.087 29.548 29.460 0.002 0.000 1.417 192 W HN -0.005 nan 8.180 nan 0.000 0.415 193 P HA -0.227 nan 4.420 nan 0.000 0.218 193 P C 1.588 178.941 177.300 0.089 0.000 1.146 193 P CA 1.643 64.781 63.100 0.063 0.000 0.813 193 P CB 0.347 32.064 31.700 0.028 0.000 0.778 194 D N -0.836 119.645 120.400 0.136 0.000 2.154 194 D HA -0.210 4.429 4.640 -0.000 0.000 0.190 194 D C 1.800 178.150 176.300 0.083 0.000 1.003 194 D CA 2.491 56.559 54.000 0.115 0.000 0.849 194 D CB -0.641 40.254 40.800 0.158 0.000 0.942 194 D HN 0.240 nan 8.370 nan 0.000 0.446 195 G N -0.263 108.600 108.800 0.105 0.000 2.339 195 G HA2 -0.245 3.715 3.960 -0.000 0.000 0.209 195 G HA3 -0.245 3.715 3.960 -0.000 0.000 0.209 195 G C 0.253 175.180 174.900 0.044 0.000 1.015 195 G CA 0.245 45.384 45.100 0.066 0.000 0.635 195 G HN 0.416 nan 8.290 nan 0.000 0.499 196 K N 1.745 122.160 120.400 0.025 0.000 2.095 196 K HA 0.349 4.669 4.320 -0.000 0.000 0.258 196 K C 0.317 176.865 176.600 -0.087 0.000 1.120 196 K CA -0.081 56.188 56.287 -0.029 0.000 1.026 196 K CB 0.014 32.487 32.500 -0.045 0.000 1.256 196 K HN 0.307 nan 8.250 nan 0.000 0.360 197 L N 4.119 125.306 121.223 -0.061 0.000 2.395 197 L HA 0.053 4.393 4.340 -0.000 0.000 0.268 197 L C 0.343 177.137 176.870 -0.127 0.000 1.223 197 L CA -0.146 54.637 54.840 -0.095 0.000 1.093 197 L CB -0.674 41.377 42.059 -0.013 0.000 1.349 197 L HN 0.515 nan 8.230 nan 0.000 0.427 198 T N -0.297 114.133 114.554 -0.206 0.000 2.849 198 T HA 0.102 4.452 4.350 -0.000 0.000 0.284 198 T C 1.137 175.741 174.700 -0.160 0.000 1.004 198 T CA -0.764 61.238 62.100 -0.163 0.000 1.021 198 T CB 2.043 70.804 68.868 -0.179 0.000 1.013 198 T HN 0.335 nan 8.240 nan 0.000 0.527 199 L N 2.009 123.171 121.223 -0.102 0.000 2.012 199 L HA 0.034 4.374 4.340 -0.000 0.000 0.210 199 L C -0.963 175.849 176.870 -0.096 0.000 1.073 199 L CA 2.011 56.806 54.840 -0.074 0.000 0.748 199 L CB -1.570 40.464 42.059 -0.042 0.000 0.891 199 L HN 0.465 nan 8.230 nan 0.000 0.431 200 P HA -0.164 nan 4.420 nan 0.000 0.214 200 P C 1.534 178.731 177.300 -0.172 0.000 1.163 200 P CA 1.764 64.796 63.100 -0.113 0.000 0.883 200 P CB -0.072 31.561 31.700 -0.111 0.000 0.788 201 R N -0.619 119.669 120.500 -0.354 0.000 2.082 201 R HA -0.111 4.229 4.340 -0.000 0.000 0.234 201 R C 2.155 178.199 176.300 -0.428 0.000 1.136 201 R CA 1.598 57.264 56.100 -0.724 0.000 0.935 201 R CB -1.471 27.989 30.300 -1.399 0.000 0.842 201 R HN 0.071 nan 8.270 nan 0.000 0.430 202 V N 1.100 120.863 119.914 -0.252 0.000 2.407 202 V HA -0.248 3.872 4.120 -0.000 0.000 0.248 202 V C 2.259 178.382 176.094 0.048 0.000 1.055 202 V CA 1.862 64.157 62.300 -0.008 0.000 1.049 202 V CB -0.510 31.318 31.823 0.009 0.000 0.662 202 V HN 0.401 nan 8.190 nan 0.000 0.455 203 E N -0.289 119.911 120.200 0.001 0.000 2.077 203 E HA -0.300 4.050 4.350 -0.000 0.000 0.193 203 E C 2.338 178.970 176.600 0.053 0.000 0.989 203 E CA 1.600 58.013 56.400 0.023 0.000 0.800 203 E CB -0.083 29.616 29.700 -0.000 0.000 0.746 203 E HN 0.683 nan 8.360 nan 0.000 0.452 204 Q N -0.077 119.765 119.800 0.070 0.000 2.050 204 Q HA -0.190 4.150 4.340 -0.000 0.000 0.202 204 Q C 2.035 178.131 176.000 0.160 0.000 0.980 204 Q CA 1.608 57.481 55.803 0.117 0.000 0.840 204 Q CB -0.177 28.655 28.738 0.156 0.000 0.898 204 Q HN 0.295 nan 8.270 nan 0.000 0.424 205 A N -0.200 122.772 122.820 0.254 0.000 1.969 205 A HA -0.084 4.236 4.320 -0.000 0.000 0.218 205 A C 2.116 179.780 177.584 0.133 0.000 1.169 205 A CA 1.304 53.480 52.037 0.231 0.000 0.635 205 A CB -0.355 18.868 19.000 0.371 0.000 0.810 205 A HN 0.310 nan 8.150 nan 0.000 0.445 206 V N 0.547 120.528 119.914 0.112 0.000 2.407 206 V HA -0.231 3.888 4.120 -0.000 0.000 0.245 206 V C 2.065 178.156 176.094 -0.006 0.000 1.041 206 V CA 2.201 64.529 62.300 0.047 0.000 1.040 206 V CB -1.080 30.759 31.823 0.027 0.000 0.671 206 V HN 0.647 nan 8.190 nan 0.000 0.455 207 N N 0.241 118.954 118.700 0.022 0.000 2.216 207 N HA -0.146 4.594 4.740 -0.000 0.000 0.183 207 N C 1.490 177.022 175.510 0.036 0.000 1.017 207 N CA 1.305 54.368 53.050 0.021 0.000 0.861 207 N CB -0.160 38.349 38.487 0.037 0.000 0.986 207 N HN 0.481 nan 8.380 nan 0.000 0.428 208 D N 0.340 120.769 120.400 0.049 0.000 2.144 208 D HA -0.028 4.612 4.640 -0.000 0.000 0.199 208 D C 1.916 178.232 176.300 0.026 0.000 0.984 208 D CA 0.996 55.026 54.000 0.051 0.000 0.834 208 D CB -0.030 40.806 40.800 0.060 0.000 0.955 208 D HN 0.304 nan 8.370 nan 0.000 0.465 209 A N 0.674 123.496 122.820 0.003 0.000 1.978 209 A HA 0.213 4.533 4.320 -0.000 0.000 0.220 209 A C 1.247 178.772 177.584 -0.098 0.000 1.170 209 A CA 1.350 53.369 52.037 -0.030 0.000 0.636 209 A CB -0.760 18.230 19.000 -0.016 0.000 0.810 209 A HN 0.429 nan 8.150 nan 0.000 0.448 213 T N 4.323 119.315 114.554 0.730 0.000 2.907 213 T HA 0.152 4.502 4.350 -0.000 0.000 0.298 213 T C -1.647 173.242 174.700 0.314 0.000 1.017 213 T CA -1.103 61.214 62.100 0.361 0.000 1.118 213 T CB 1.104 70.072 68.868 0.166 0.000 0.948 213 T HN 0.349 nan 8.240 nan 0.000 0.531 214 P HA -0.081 nan 4.420 nan 0.000 0.226 214 P C 1.100 178.543 177.300 0.238 0.000 1.146 214 P CA 1.068 64.269 63.100 0.168 0.000 0.773 214 P CB -0.013 31.698 31.700 0.018 0.000 0.772 215 F N -0.427 119.591 119.950 0.113 0.000 2.259 215 F HA -0.111 4.416 4.527 -0.000 0.000 0.298 215 F C 2.680 178.501 175.800 0.035 0.000 1.088 215 F CA 0.478 58.490 58.000 0.020 0.000 1.358 215 F CB -0.303 38.637 39.000 -0.101 0.000 1.040 215 F HN 0.020 nan 8.300 nan 0.000 0.505 216 H N -1.785 117.510 119.070 0.376 0.000 2.489 216 H HA -0.216 4.340 4.556 -0.000 0.000 0.293 216 H C 1.749 177.228 175.328 0.252 0.000 1.066 216 H CA 1.450 57.666 56.048 0.280 0.000 1.305 216 H CB -0.543 29.421 29.762 0.337 0.000 1.386 216 H HN 0.479 nan 8.280 nan 0.000 0.551 217 W N 1.568 122.977 121.300 0.181 0.000 2.407 217 W HA -0.117 4.543 4.660 -0.000 0.000 0.305 217 W C 2.054 178.623 176.519 0.084 0.000 1.196 217 W CA 0.929 58.323 57.345 0.082 0.000 1.311 217 W CB -0.681 28.809 29.460 0.050 0.000 1.135 217 W HN -0.150 nan 8.180 nan 0.000 0.514 218 V N 1.326 121.224 119.914 -0.027 0.000 2.270 218 V HA -0.292 3.828 4.120 -0.000 0.000 0.245 218 V C 2.138 178.183 176.094 -0.080 0.000 1.043 218 V CA 2.474 64.640 62.300 -0.222 0.000 1.014 218 V CB -1.132 30.697 31.823 0.009 0.000 0.645 218 V HN -0.031 nan 8.190 nan 0.000 0.447 219 D N 0.297 120.726 120.400 0.049 0.000 2.203 219 D HA -0.189 4.451 4.640 -0.000 0.000 0.199 219 D C 2.053 178.364 176.300 0.018 0.000 0.997 219 D CA 1.764 55.778 54.000 0.023 0.000 0.863 219 D CB -0.196 40.644 40.800 0.066 0.000 0.928 219 D HN 0.477 nan 8.370 nan 0.000 0.458 220 A N -0.127 122.715 122.820 0.037 0.000 1.935 220 A HA 0.053 4.373 4.320 -0.000 0.000 0.214 220 A C 2.127 179.680 177.584 -0.052 0.000 1.178 220 A CA 0.180 52.231 52.037 0.024 0.000 0.640 220 A CB -0.430 18.618 19.000 0.080 0.000 0.825 220 A HN 0.210 nan 8.150 nan 0.000 0.447 221 L N 0.341 121.473 121.223 -0.152 0.000 2.633 221 L HA 0.012 4.352 4.340 -0.000 0.000 0.235 221 L C 0.592 177.356 176.870 -0.176 0.000 1.163 221 L CA 0.410 55.107 54.840 -0.239 0.000 0.859 221 L CB -0.337 41.400 42.059 -0.537 0.000 0.973 221 L HN 0.390 nan 8.230 nan 0.000 0.451 222 L N 0.399 121.551 121.223 -0.118 0.000 2.873 222 L HA -0.000 4.340 4.340 -0.000 0.000 0.252 222 L C 1.017 177.848 176.870 -0.066 0.000 1.266 222 L CA 0.012 54.801 54.840 -0.084 0.000 1.111 222 L CB -0.260 41.765 42.059 -0.057 0.000 1.440 222 L HN 0.430 nan 8.230 nan 0.000 0.427 223 M N -1.080 118.471 119.600 -0.082 0.000 3.019 223 M HA -0.130 4.350 4.480 -0.000 0.000 0.214 223 M C 0.782 177.046 176.300 -0.060 0.000 0.577 223 M CA 0.653 55.909 55.300 -0.074 0.000 0.816 223 M CB -1.358 31.212 32.600 -0.050 0.000 2.911 223 M HN 0.503 nan 8.290 nan 0.000 0.302 224 G N 1.831 110.600 108.800 -0.052 0.000 2.503 224 G HA2 0.338 4.298 3.960 -0.000 0.000 0.257 224 G HA3 0.338 4.298 3.960 -0.000 0.000 0.257 224 G C 0.063 174.943 174.900 -0.033 0.000 1.214 224 G CA -0.147 44.935 45.100 -0.030 0.000 0.839 224 G HN 0.450 nan 8.290 nan 0.000 0.559 225 K N 0.145 120.536 120.400 -0.014 0.000 2.511 225 K HA 0.006 4.326 4.320 -0.000 0.000 0.280 225 K C 1.636 178.242 176.600 0.010 0.000 1.008 225 K CA 0.589 56.873 56.287 -0.004 0.000 1.050 225 K CB 0.672 33.181 32.500 0.016 0.000 0.889 225 K HN 0.468 nan 8.250 nan 0.000 0.484 226 S N 4.294 119.999 115.700 0.008 0.000 2.402 226 S HA -0.242 4.228 4.470 -0.000 0.000 0.233 226 S C 1.307 175.955 174.600 0.080 0.000 1.030 226 S CA 1.302 59.530 58.200 0.046 0.000 1.003 226 S CB -0.275 62.968 63.200 0.072 0.000 0.813 226 S HN 0.780 nan 8.310 nan 0.000 0.477 227 K N 1.853 122.293 120.400 0.066 0.000 2.015 227 K HA -0.201 4.119 4.320 -0.000 0.000 0.216 227 K C 2.587 179.226 176.600 0.064 0.000 1.052 227 K CA 2.002 58.320 56.287 0.053 0.000 0.937 227 K CB -0.429 32.083 32.500 0.019 0.000 0.719 227 K HN 0.613 nan 8.250 nan 0.000 0.446 228 R N 0.544 121.075 120.500 0.051 0.000 2.148 228 R HA -0.012 4.328 4.340 -0.000 0.000 0.227 228 R C 2.256 178.620 176.300 0.105 0.000 1.103 228 R CA 1.238 57.382 56.100 0.073 0.000 0.983 228 R CB -0.467 29.860 30.300 0.045 0.000 0.874 228 R HN 0.169 nan 8.270 nan 0.000 0.451 229 A N 1.599 124.494 122.820 0.126 0.000 1.930 229 A HA -0.017 4.303 4.320 -0.000 0.000 0.215 229 A C 2.120 179.852 177.584 0.247 0.000 1.176 229 A CA 0.620 52.794 52.037 0.229 0.000 0.632 229 A CB -0.185 18.938 19.000 0.206 0.000 0.819 229 A HN 0.136 nan 8.150 nan 0.000 0.445 230 L N -0.896 120.435 121.223 0.179 0.000 2.093 230 L HA -0.092 4.248 4.340 -0.000 0.000 0.208 230 L C 2.304 179.236 176.870 0.103 0.000 1.085 230 L CA 2.151 57.077 54.840 0.143 0.000 0.755 230 L CB -0.998 41.136 42.059 0.125 0.000 0.904 230 L HN 0.650 nan 8.230 nan 0.000 0.435 231 H N -0.428 118.634 119.070 -0.014 0.000 2.270 231 H HA -0.108 4.448 4.556 -0.000 0.000 0.299 231 H C 2.200 177.439 175.328 -0.149 0.000 1.077 231 H CA 2.066 58.075 56.048 -0.066 0.000 1.294 231 H CB -0.137 29.583 29.762 -0.070 0.000 1.371 231 H HN 0.257 nan 8.280 nan 0.000 0.491 232 I N -0.332 120.101 120.570 -0.228 0.000 2.286 232 I HA -0.224 3.946 4.170 -0.000 0.000 0.248 232 I C 2.250 178.210 176.117 -0.261 0.000 1.115 232 I CA 0.914 61.943 61.300 -0.451 0.000 1.392 232 I CB -0.212 37.583 38.000 -0.342 0.000 1.065 232 I HN 0.270 nan 8.210 nan 0.000 0.418 233 L N 0.566 121.684 121.223 -0.174 0.000 2.093 233 L HA -0.198 4.142 4.340 -0.000 0.000 0.208 233 L C 2.182 178.982 176.870 -0.117 0.000 1.085 233 L CA 1.878 56.551 54.840 -0.278 0.000 0.755 233 L CB -0.535 41.359 42.059 -0.276 0.000 0.904 233 L HN 0.229 nan 8.230 nan 0.000 0.435 234 Q N -1.546 118.188 119.800 -0.110 0.000 2.403 234 Q HA 0.014 4.353 4.340 -0.000 0.000 0.203 234 Q C 1.239 177.142 176.000 -0.161 0.000 0.932 234 Q CA 0.112 55.840 55.803 -0.125 0.000 0.945 234 Q CB 0.301 28.989 28.738 -0.084 0.000 1.045 234 Q HN 0.455 nan 8.270 nan 0.000 0.511 235 Q N -0.491 119.197 119.800 -0.185 0.000 2.217 235 Q HA 0.181 4.521 4.340 -0.000 0.000 0.217 235 Q C 1.179 177.165 176.000 -0.024 0.000 0.844 235 Q CA 0.202 55.919 55.803 -0.144 0.000 0.957 235 Q CB 0.932 29.514 28.738 -0.260 0.000 1.127 235 Q HN 0.391 nan 8.270 nan 0.000 0.503 236 L N 0.561 121.765 121.223 -0.032 0.000 2.585 236 L HA 0.104 4.444 4.340 -0.000 0.000 0.226 236 L C 1.839 178.782 176.870 0.120 0.000 1.113 236 L CA 0.360 55.231 54.840 0.051 0.000 0.876 236 L CB 0.208 42.261 42.059 -0.009 0.000 1.072 236 L HN 0.109 nan 8.230 nan 0.000 0.468 237 R N -0.553 119.946 120.500 -0.001 0.000 2.312 237 R HA 0.109 4.449 4.340 -0.000 0.000 0.205 237 R C 1.162 177.397 176.300 -0.108 0.000 0.904 237 R CA 0.251 56.263 56.100 -0.147 0.000 1.052 237 R CB 0.038 29.882 30.300 -0.760 0.000 1.014 237 R HN 0.278 nan 8.270 nan 0.000 0.503 238 L N 0.466 121.657 121.223 -0.053 0.000 2.640 238 L HA 0.271 4.611 4.340 -0.000 0.000 0.230 238 L C 0.710 177.586 176.870 0.011 0.000 1.123 238 L CA 0.364 55.184 54.840 -0.033 0.000 0.900 238 L CB 0.298 42.337 42.059 -0.034 0.000 1.146 238 L HN 0.278 nan 8.230 nan 0.000 0.484 239 E N 0.075 120.299 120.200 0.039 0.000 2.562 239 E HA 0.177 4.527 4.350 -0.000 0.000 0.214 239 E C 0.802 177.434 176.600 0.052 0.000 0.979 239 E CA 0.250 56.682 56.400 0.053 0.000 1.002 239 E CB 0.899 30.649 29.700 0.083 0.000 1.048 239 E HN 0.346 nan 8.360 nan 0.000 0.488 240 G N 1.986 110.820 108.800 0.056 0.000 2.326 240 G HA2 -0.238 3.722 3.960 -0.000 0.000 0.286 240 G HA3 -0.238 3.722 3.960 -0.000 0.000 0.286 240 G C -0.169 174.783 174.900 0.086 0.000 1.096 240 G CA 0.267 45.406 45.100 0.066 0.000 1.003 240 G HN 0.142 nan 8.290 nan 0.000 0.503 241 S N 0.209 115.985 115.700 0.126 0.000 2.429 241 S HA 0.477 4.947 4.470 -0.000 0.000 0.302 241 S C 0.430 175.085 174.600 0.091 0.000 1.115 241 S CA -0.708 57.546 58.200 0.089 0.000 1.095 241 S CB 1.380 64.619 63.200 0.065 0.000 0.987 241 S HN 0.558 nan 8.310 nan 0.000 0.474 242 E N 4.022 124.232 120.200 0.017 0.000 2.418 242 E HA 0.035 4.385 4.350 -0.000 0.000 0.261 242 E C -1.291 175.188 176.600 -0.202 0.000 1.070 242 E CA -1.356 55.026 56.400 -0.030 0.000 0.931 242 E CB 0.325 30.007 29.700 -0.030 0.000 0.954 242 E HN 0.321 nan 8.360 nan 0.000 0.439 243 P HA -0.138 nan 4.420 nan 0.000 0.215 243 P C 1.328 178.438 177.300 -0.316 0.000 1.157 243 P CA 0.934 63.692 63.100 -0.570 0.000 0.859 243 P CB 0.082 31.393 31.700 -0.648 0.000 0.786 244 V N 1.323 121.121 119.914 -0.194 0.000 2.317 244 V HA -0.249 3.871 4.120 -0.000 0.000 0.251 244 V C 2.693 178.729 176.094 -0.097 0.000 1.065 244 V CA 1.910 64.141 62.300 -0.117 0.000 1.049 244 V CB -1.306 30.476 31.823 -0.068 0.000 0.651 244 V HN 0.065 nan 8.190 nan 0.000 0.450 245 I N -1.042 119.469 120.570 -0.099 0.000 2.614 245 I HA -0.167 4.003 4.170 -0.000 0.000 0.258 245 I C 2.081 178.149 176.117 -0.082 0.000 1.189 245 I CA 1.176 62.428 61.300 -0.080 0.000 1.462 245 I CB 0.076 38.036 38.000 -0.068 0.000 1.092 245 I HN 0.274 nan 8.210 nan 0.000 0.442 246 L N -0.060 121.096 121.223 -0.112 0.000 2.095 246 L HA -0.147 4.193 4.340 -0.000 0.000 0.204 246 L C 2.426 179.348 176.870 0.087 0.000 1.080 246 L CA 0.945 55.760 54.840 -0.042 0.000 0.759 246 L CB -0.415 41.492 42.059 -0.254 0.000 0.914 246 L HN 0.254 nan 8.230 nan 0.000 0.439 247 L N -0.362 120.862 121.223 0.003 0.000 2.127 247 L HA -0.207 4.133 4.340 -0.000 0.000 0.211 247 L C 2.417 179.298 176.870 0.018 0.000 1.089 247 L CA 1.291 56.150 54.840 0.032 0.000 0.757 247 L CB -0.377 41.666 42.059 -0.026 0.000 0.899 247 L HN 0.222 nan 8.230 nan 0.000 0.434 248 R N -1.381 119.112 120.500 -0.011 0.000 2.313 248 R HA 0.000 4.340 4.340 -0.000 0.000 0.199 248 R C 1.789 178.071 176.300 -0.030 0.000 0.958 248 R CA 0.587 56.675 56.100 -0.019 0.000 1.047 248 R CB 0.017 30.301 30.300 -0.027 0.000 0.955 248 R HN 0.242 nan 8.270 nan 0.000 0.481 249 T N 0.451 114.985 114.554 -0.033 0.000 3.033 249 T HA 0.008 4.358 4.350 -0.000 0.000 0.248 249 T C 1.418 176.101 174.700 -0.028 0.000 1.040 249 T CA 0.240 62.281 62.100 -0.098 0.000 1.133 249 T CB 0.127 68.889 68.868 -0.177 0.000 0.895 249 T HN 0.059 nan 8.240 nan 0.000 0.465 250 L N 1.634 122.860 121.223 0.005 0.000 2.095 250 L HA 0.133 4.473 4.340 -0.000 0.000 0.204 250 L C 2.481 179.328 176.870 -0.038 0.000 1.080 250 L CA 1.758 56.557 54.840 -0.069 0.000 0.759 250 L CB -0.860 41.148 42.059 -0.086 0.000 0.914 250 L HN 0.195 nan 8.230 nan 0.000 0.439 251 Q N -0.298 119.496 119.800 -0.010 0.000 2.002 251 Q HA -0.270 4.070 4.340 -0.000 0.000 0.204 251 Q C 2.319 178.323 176.000 0.007 0.000 0.988 251 Q CA 2.214 58.014 55.803 -0.005 0.000 0.843 251 Q CB -0.188 28.550 28.738 -0.001 0.000 0.908 251 Q HN 0.498 nan 8.270 nan 0.000 0.420 252 R N -0.097 120.415 120.500 0.020 0.000 2.096 252 R HA -0.157 4.183 4.340 -0.000 0.000 0.240 252 R C 2.202 178.537 176.300 0.058 0.000 1.139 252 R CA 1.623 57.750 56.100 0.045 0.000 0.952 252 R CB -0.198 30.138 30.300 0.061 0.000 0.854 252 R HN 0.386 nan 8.270 nan 0.000 0.436 253 E N 0.533 120.771 120.200 0.064 0.000 2.216 253 E HA -0.119 4.231 4.350 -0.000 0.000 0.192 253 E C 1.968 178.572 176.600 0.007 0.000 0.988 253 E CA 0.541 56.975 56.400 0.056 0.000 0.834 253 E CB -0.101 29.646 29.700 0.077 0.000 0.772 253 E HN 0.170 nan 8.360 nan 0.000 0.479 254 L N 0.727 121.942 121.223 -0.014 0.000 2.044 254 L HA -0.061 4.279 4.340 -0.000 0.000 0.205 254 L C 2.212 179.071 176.870 -0.018 0.000 1.075 254 L CA 1.282 56.104 54.840 -0.030 0.000 0.747 254 L CB -0.445 41.589 42.059 -0.042 0.000 0.903 254 L HN 0.034 nan 8.230 nan 0.000 0.435 255 L N -1.020 120.200 121.223 -0.005 0.000 2.131 255 L HA -0.195 4.145 4.340 -0.000 0.000 0.210 255 L C 2.490 179.357 176.870 -0.004 0.000 1.092 255 L CA 0.953 55.793 54.840 0.000 0.000 0.759 255 L CB -0.703 41.363 42.059 0.013 0.000 0.903 255 L HN 0.368 nan 8.230 nan 0.000 0.435 256 L N -0.055 121.168 121.223 0.000 0.000 2.083 256 L HA -0.185 4.155 4.340 -0.000 0.000 0.209 256 L C 2.301 179.132 176.870 -0.065 0.000 1.083 256 L CA 1.652 56.477 54.840 -0.026 0.000 0.752 256 L CB -0.319 41.746 42.059 0.010 0.000 0.899 256 L HN 0.103 nan 8.230 nan 0.000 0.433 257 L N -1.735 119.467 121.223 -0.036 0.000 2.093 257 L HA -0.173 4.167 4.340 -0.000 0.000 0.208 257 L C 2.468 179.306 176.870 -0.053 0.000 1.085 257 L CA 0.843 55.658 54.840 -0.042 0.000 0.755 257 L CB -0.565 41.477 42.059 -0.027 0.000 0.904 257 L HN 0.133 nan 8.230 nan 0.000 0.435 258 V N 0.289 120.179 119.914 -0.040 0.000 2.287 258 V HA -0.320 3.800 4.120 -0.000 0.000 0.248 258 V C 2.261 178.332 176.094 -0.038 0.000 1.053 258 V CA 1.960 64.240 62.300 -0.033 0.000 1.027 258 V CB -0.610 31.201 31.823 -0.019 0.000 0.646 258 V HN 0.526 nan 8.190 nan 0.000 0.447 259 N N -0.113 118.560 118.700 -0.044 0.000 2.188 259 N HA -0.076 4.664 4.740 -0.000 0.000 0.184 259 N C 1.808 177.271 175.510 -0.078 0.000 1.018 259 N CA 1.338 54.367 53.050 -0.035 0.000 0.858 259 N CB -0.165 38.317 38.487 -0.008 0.000 0.989 259 N HN 0.410 nan 8.380 nan 0.000 0.426 260 L N 0.795 121.923 121.223 -0.159 0.000 2.044 260 L HA -0.096 4.244 4.340 -0.000 0.000 0.205 260 L C 2.403 179.199 176.870 -0.123 0.000 1.075 260 L CA 0.993 55.715 54.840 -0.197 0.000 0.747 260 L CB -0.455 41.445 42.059 -0.264 0.000 0.903 260 L HN 0.039 nan 8.230 nan 0.000 0.435 261 K N 0.525 120.871 120.400 -0.089 0.000 2.209 261 K HA -0.137 4.183 4.320 -0.000 0.000 0.204 261 K C 2.170 178.736 176.600 -0.056 0.000 1.048 261 K CA 1.193 57.441 56.287 -0.066 0.000 0.940 261 K CB -0.067 32.404 32.500 -0.048 0.000 0.729 261 K HN 0.056 nan 8.250 nan 0.000 0.451 262 R N 0.202 120.674 120.500 -0.047 0.000 2.189 262 R HA 0.006 4.346 4.340 -0.000 0.000 0.218 262 R C 0.288 176.566 176.300 -0.037 0.000 1.074 262 R CA 0.825 56.901 56.100 -0.038 0.000 0.991 262 R CB 0.142 30.434 30.300 -0.013 0.000 0.883 262 R HN 0.399 nan 8.270 nan 0.000 0.457 263 Q N 0.954 120.751 119.800 -0.004 0.000 2.916 263 Q HA 0.130 4.470 4.340 -0.000 0.000 0.314 263 Q C -0.903 175.097 176.000 0.000 0.000 1.194 263 Q CA -0.267 55.573 55.803 0.062 0.000 1.079 263 Q CB 1.367 30.190 28.738 0.142 0.000 1.322 263 Q HN 0.031 nan 8.270 nan 0.000 0.500 264 S N -0.645 115.031 115.700 -0.040 0.000 2.498 264 S HA 0.731 5.201 4.470 -0.000 0.000 0.317 264 S C 0.669 175.242 174.600 -0.046 0.000 1.090 264 S CA -0.140 58.033 58.200 -0.045 0.000 1.089 264 S CB 1.845 65.013 63.200 -0.053 0.000 0.997 264 S HN 0.577 nan 8.310 nan 0.000 0.470 265 A N 1.450 124.259 122.820 -0.019 0.000 3.410 265 A HA -0.207 4.113 4.320 -0.000 0.000 0.253 265 A C 1.124 178.733 177.584 0.042 0.000 1.178 265 A CA 1.067 53.096 52.037 -0.012 0.000 1.334 265 A CB -2.578 16.396 19.000 -0.045 0.000 1.097 265 A HN 0.862 nan 8.150 nan 0.000 0.921 266 H N -0.190 118.855 119.070 -0.042 0.000 2.451 266 H HA 0.346 4.902 4.556 -0.000 0.000 0.294 266 H C 0.267 175.568 175.328 -0.043 0.000 1.028 266 H CA 2.086 58.111 56.048 -0.038 0.000 1.349 266 H CB 0.629 30.369 29.762 -0.037 0.000 1.444 266 H HN 0.642 nan 8.280 nan 0.000 0.538 267 T N 0.680 115.276 114.554 0.071 0.000 3.343 267 T HA 0.192 4.542 4.350 -0.000 0.000 0.383 267 T C -2.868 171.809 174.700 -0.039 0.000 1.615 267 T CA -0.993 61.101 62.100 -0.010 0.000 1.153 267 T CB 2.085 70.924 68.868 -0.049 0.000 1.434 267 T HN -0.136 nan 8.240 nan 0.000 0.476 268 P HA 0.161 nan 4.420 nan 0.000 0.264 268 P C 1.127 178.368 177.300 -0.098 0.000 1.193 268 P CA -0.469 62.597 63.100 -0.057 0.000 0.763 268 P CB 0.448 32.123 31.700 -0.040 0.000 0.810 269 L N 4.761 125.910 121.223 -0.123 0.000 2.149 269 L HA -0.334 4.006 4.340 -0.000 0.000 0.223 269 L C 2.217 178.955 176.870 -0.220 0.000 1.089 269 L CA 2.055 56.754 54.840 -0.235 0.000 0.800 269 L CB -0.563 41.425 42.059 -0.119 0.000 0.897 269 L HN 0.394 nan 8.230 nan 0.000 0.443 270 R N -0.841 119.623 120.500 -0.060 0.000 2.171 270 R HA -0.250 4.090 4.340 -0.000 0.000 0.232 270 R C 2.143 178.354 176.300 -0.149 0.000 1.116 270 R CA 1.907 57.985 56.100 -0.037 0.000 0.901 270 R CB -1.222 29.050 30.300 -0.046 0.000 0.850 270 R HN 0.544 nan 8.270 nan 0.000 0.431 271 A N 1.041 123.768 122.820 -0.155 0.000 2.019 271 A HA -0.139 4.181 4.320 -0.000 0.000 0.219 271 A C 2.135 179.620 177.584 -0.165 0.000 1.164 271 A CA 1.045 52.976 52.037 -0.177 0.000 0.644 271 A CB -0.420 18.505 19.000 -0.124 0.000 0.805 271 A HN 0.236 nan 8.150 nan 0.000 0.449 272 L N -1.229 119.897 121.223 -0.162 0.000 2.046 272 L HA -0.056 4.284 4.340 -0.000 0.000 0.208 272 L C 2.219 179.093 176.870 0.006 0.000 1.077 272 L CA 1.712 56.487 54.840 -0.107 0.000 0.747 272 L CB -0.875 41.049 42.059 -0.225 0.000 0.896 272 L HN 0.478 nan 8.230 nan 0.000 0.432 273 F N -0.147 119.764 119.950 -0.065 0.000 2.126 273 F HA -0.272 4.255 4.527 -0.000 0.000 0.299 273 F C 2.139 177.941 175.800 0.003 0.000 1.096 273 F CA 1.236 59.239 58.000 0.006 0.000 1.255 273 F CB -0.313 38.632 39.000 -0.091 0.000 0.997 273 F HN 0.195 nan 8.300 nan 0.000 0.479 274 D N 0.068 120.283 120.400 -0.307 0.000 2.097 274 D HA -0.164 4.476 4.640 -0.000 0.000 0.195 274 D C 2.125 178.449 176.300 0.040 0.000 0.989 274 D CA 1.057 54.801 54.000 -0.427 0.000 0.827 274 D CB -0.141 40.322 40.800 -0.562 0.000 0.966 274 D HN -0.058 nan 8.370 nan 0.000 0.456 275 K N 0.229 120.621 120.400 -0.013 0.000 2.113 275 K HA -0.132 4.188 4.320 -0.000 0.000 0.208 275 K C 1.719 178.269 176.600 -0.083 0.000 1.047 275 K CA 1.134 57.388 56.287 -0.055 0.000 0.928 275 K CB -0.527 31.905 32.500 -0.112 0.000 0.716 275 K HN 0.521 nan 8.250 nan 0.000 0.446 276 H N 0.190 119.328 119.070 0.113 0.000 2.548 276 H HA 0.188 4.744 4.556 -0.000 0.000 0.265 276 H C 0.149 175.590 175.328 0.189 0.000 0.969 276 H CA 0.025 56.156 56.048 0.138 0.000 1.155 276 H CB 0.348 30.193 29.762 0.139 0.000 1.394 276 H HN 0.149 nan 8.280 nan 0.000 0.570 277 R N -0.097 120.617 120.500 0.356 0.000 3.741 277 R HA -0.152 4.188 4.340 -0.000 0.000 0.292 277 R C 0.522 176.952 176.300 0.217 0.000 1.176 277 R CA 0.542 56.839 56.100 0.328 0.000 0.794 277 R CB -1.833 28.578 30.300 0.185 0.000 1.213 277 R HN 0.144 nan 8.270 nan 0.000 0.494 278 V N -1.798 118.269 119.914 0.256 0.000 3.572 278 V HA -0.010 4.110 4.120 -0.000 0.000 0.260 278 V C 0.797 176.873 176.094 -0.029 0.000 1.324 278 V CA 0.429 62.780 62.300 0.084 0.000 1.068 278 V CB -0.022 31.862 31.823 0.102 0.000 0.837 278 V HN 0.541 nan 8.190 nan 0.000 0.450 279 W N 4.551 125.839 121.300 -0.020 0.000 2.514 279 W HA 0.028 4.688 4.660 -0.000 0.000 0.485 279 W C 0.988 177.415 176.519 -0.154 0.000 0.971 279 W CA 0.549 57.780 57.345 -0.191 0.000 1.763 279 W CB -0.266 29.103 29.460 -0.152 0.000 1.572 279 W HN 0.505 nan 8.180 nan 0.000 0.374 280 Q N 1.593 121.009 119.800 -0.639 0.000 2.245 280 Q HA 0.068 4.408 4.340 -0.000 0.000 0.236 280 Q C 0.751 176.471 176.000 -0.467 0.000 0.842 280 Q CA 0.357 55.754 55.803 -0.677 0.000 0.945 280 Q CB 0.052 28.512 28.738 -0.464 0.000 1.122 280 Q HN 0.508 nan 8.270 nan 0.000 0.506 281 N N 0.741 119.238 118.700 -0.339 0.000 2.200 281 N HA 0.149 4.889 4.740 -0.000 0.000 0.233 281 N C 1.087 176.470 175.510 -0.212 0.000 1.236 281 N CA -0.006 52.911 53.050 -0.222 0.000 0.845 281 N CB 0.334 38.737 38.487 -0.140 0.000 1.257 281 N HN 0.051 nan 8.380 nan 0.000 0.472 282 R N 0.470 120.822 120.500 -0.247 0.000 2.372 282 R HA -0.128 4.212 4.340 -0.000 0.000 0.254 282 R C 0.456 176.608 176.300 -0.247 0.000 1.202 282 R CA 0.744 56.711 56.100 -0.222 0.000 1.042 282 R CB -0.266 29.897 30.300 -0.228 0.000 0.863 282 R HN 0.105 nan 8.270 nan 0.000 0.488 283 R N -0.099 120.210 120.500 -0.319 0.000 2.230 283 R HA 0.148 4.488 4.340 -0.000 0.000 0.337 283 R C 0.093 176.309 176.300 -0.139 0.000 1.063 283 R CA 0.767 56.644 56.100 -0.371 0.000 0.935 283 R CB 0.913 30.820 30.300 -0.655 0.000 1.121 283 R HN 0.286 nan 8.270 nan 0.000 0.486 284 G N 3.700 112.439 108.800 -0.101 0.000 3.382 284 G HA2 -0.215 3.745 3.960 -0.000 0.000 0.214 284 G HA3 -0.215 3.745 3.960 -0.000 0.000 0.214 284 G C 0.707 175.602 174.900 -0.009 0.000 1.025 284 G CA 0.193 45.282 45.100 -0.018 0.000 0.869 284 G HN 0.528 nan 8.290 nan 0.000 0.458 285 M N 0.535 120.110 119.600 -0.041 0.000 2.123 285 M HA 0.234 4.714 4.480 -0.000 0.000 0.263 285 M C 2.559 178.856 176.300 -0.005 0.000 1.069 285 M CA 1.408 56.691 55.300 -0.029 0.000 1.133 285 M CB -0.196 32.373 32.600 -0.052 0.000 1.356 285 M HN 0.219 nan 8.290 nan 0.000 0.415 286 M N -0.165 119.432 119.600 -0.006 0.000 2.117 286 M HA -0.096 4.384 4.480 -0.000 0.000 0.262 286 M C 2.207 178.616 176.300 0.182 0.000 1.065 286 M CA 1.866 57.222 55.300 0.093 0.000 1.114 286 M CB -1.690 31.006 32.600 0.159 0.000 1.361 286 M HN 0.464 nan 8.290 nan 0.000 0.408 287 G N -0.981 107.959 108.800 0.233 0.000 2.448 287 G HA2 -0.183 3.777 3.960 -0.000 0.000 0.218 287 G HA3 -0.183 3.777 3.960 -0.000 0.000 0.218 287 G C 1.492 176.450 174.900 0.097 0.000 1.135 287 G CA 0.441 45.673 45.100 0.219 0.000 0.784 287 G HN 0.533 nan 8.290 nan 0.000 0.543 288 E N 0.308 120.546 120.200 0.063 0.000 2.106 288 E HA -0.012 4.338 4.350 -0.000 0.000 0.192 288 E C 2.747 179.358 176.600 0.019 0.000 0.984 288 E CA 0.759 57.177 56.400 0.030 0.000 0.806 288 E CB -0.098 29.610 29.700 0.014 0.000 0.750 288 E HN 0.354 nan 8.360 nan 0.000 0.458 289 A N 1.071 123.903 122.820 0.021 0.000 1.855 289 A HA -0.148 4.172 4.320 -0.000 0.000 0.215 289 A C 2.172 179.759 177.584 0.005 0.000 1.191 289 A CA 1.009 53.048 52.037 0.003 0.000 0.613 289 A CB -0.754 18.246 19.000 -0.000 0.000 0.829 289 A HN 0.270 nan 8.150 nan 0.000 0.442 290 L N 0.013 121.250 121.223 0.023 0.000 2.081 290 L HA -0.230 4.110 4.340 -0.000 0.000 0.212 290 L C 2.093 178.963 176.870 0.001 0.000 1.080 290 L CA 1.237 56.082 54.840 0.008 0.000 0.754 290 L CB -0.617 41.449 42.059 0.013 0.000 0.893 290 L HN 0.420 nan 8.230 nan 0.000 0.433 291 N N -0.188 118.518 118.700 0.010 0.000 2.396 291 N HA -0.116 4.624 4.740 -0.000 0.000 0.180 291 N C 1.585 177.094 175.510 -0.002 0.000 1.028 291 N CA 0.865 53.918 53.050 0.005 0.000 0.893 291 N CB 0.102 38.596 38.487 0.012 0.000 0.967 291 N HN 0.168 nan 8.380 nan 0.000 0.440 292 R N -0.182 120.315 120.500 -0.005 0.000 2.476 292 R HA 0.362 4.702 4.340 -0.000 0.000 0.276 292 R C -0.479 175.813 176.300 -0.014 0.000 0.941 292 R CA -0.020 56.075 56.100 -0.008 0.000 1.088 292 R CB 0.455 30.750 30.300 -0.008 0.000 1.216 292 R HN 0.016 nan 8.270 nan 0.000 0.533 293 L N 1.670 122.883 121.223 -0.017 0.000 2.272 293 L HA 0.417 4.757 4.340 -0.000 0.000 0.289 293 L C 0.131 176.990 176.870 -0.018 0.000 1.032 293 L CA -0.750 54.077 54.840 -0.021 0.000 0.810 293 L CB 1.698 43.740 42.059 -0.028 0.000 1.205 293 L HN 0.113 nan 8.230 nan 0.000 0.422 294 S N 1.566 117.257 115.700 -0.015 0.000 2.592 294 S HA 0.162 4.632 4.470 -0.000 0.000 0.271 294 S C 0.769 175.359 174.600 -0.018 0.000 1.326 294 S CA -0.726 57.465 58.200 -0.015 0.000 1.024 294 S CB 1.626 64.820 63.200 -0.010 0.000 0.921 294 S HN 0.635 nan 8.310 nan 0.000 0.527 295 Q N 1.572 121.360 119.800 -0.020 0.000 2.156 295 Q HA -0.148 4.192 4.340 -0.000 0.000 0.211 295 Q C 2.320 178.309 176.000 -0.019 0.000 0.995 295 Q CA 2.687 58.477 55.803 -0.022 0.000 0.877 295 Q CB -1.388 27.335 28.738 -0.025 0.000 0.920 295 Q HN 1.027 nan 8.270 nan 0.000 0.416 296 T N -1.888 112.657 114.554 -0.015 0.000 2.857 296 T HA -0.115 4.235 4.350 -0.000 0.000 0.266 296 T C 1.744 176.438 174.700 -0.010 0.000 1.048 296 T CA 1.003 63.096 62.100 -0.011 0.000 1.139 296 T CB -0.211 68.652 68.868 -0.008 0.000 0.874 296 T HN 0.233 nan 8.240 nan 0.000 0.455 297 Q N 0.396 120.190 119.800 -0.010 0.000 2.030 297 Q HA -0.041 4.299 4.340 -0.000 0.000 0.204 297 Q C 2.297 178.288 176.000 -0.015 0.000 0.986 297 Q CA 1.283 57.079 55.803 -0.010 0.000 0.843 297 Q CB -0.452 28.278 28.738 -0.013 0.000 0.904 297 Q HN 0.289 nan 8.270 nan 0.000 0.420 298 L N 1.001 122.211 121.223 -0.020 0.000 2.089 298 L HA -0.261 4.079 4.340 -0.000 0.000 0.213 298 L C 2.383 179.241 176.870 -0.019 0.000 1.079 298 L CA 1.803 56.629 54.840 -0.024 0.000 0.758 298 L CB -0.528 41.516 42.059 -0.026 0.000 0.891 298 L HN 0.155 nan 8.230 nan 0.000 0.433 299 R N -1.016 119.474 120.500 -0.015 0.000 2.062 299 R HA -0.178 4.162 4.340 -0.000 0.000 0.231 299 R C 2.220 178.514 176.300 -0.010 0.000 1.136 299 R CA 1.731 57.824 56.100 -0.012 0.000 0.948 299 R CB -0.227 30.067 30.300 -0.011 0.000 0.845 299 R HN 0.488 nan 8.270 nan 0.000 0.430 300 Q N -0.237 119.559 119.800 -0.007 0.000 2.112 300 Q HA -0.180 4.160 4.340 -0.000 0.000 0.206 300 Q C 2.054 178.052 176.000 -0.004 0.000 0.987 300 Q CA 1.845 57.646 55.803 -0.003 0.000 0.858 300 Q CB -0.211 28.528 28.738 0.001 0.000 0.905 300 Q HN 0.449 nan 8.270 nan 0.000 0.420 301 A N 0.258 123.072 122.820 -0.009 0.000 2.070 301 A HA -0.098 4.222 4.320 -0.000 0.000 0.220 301 A C 2.216 179.793 177.584 -0.012 0.000 1.159 301 A CA 1.069 53.098 52.037 -0.012 0.000 0.656 301 A CB -0.278 18.707 19.000 -0.026 0.000 0.800 301 A HN 0.219 nan 8.150 nan 0.000 0.453 302 V N -0.061 119.846 119.914 -0.012 0.000 2.719 302 V HA -0.183 3.937 4.120 -0.000 0.000 0.252 302 V C 2.539 178.629 176.094 -0.007 0.000 1.065 302 V CA 1.597 63.891 62.300 -0.011 0.000 1.086 302 V CB -0.583 31.234 31.823 -0.011 0.000 0.700 302 V HN 0.588 nan 8.190 nan 0.000 0.467 303 Q N 0.038 119.835 119.800 -0.006 0.000 2.049 303 Q HA -0.071 4.269 4.340 -0.000 0.000 0.198 303 Q C 2.366 178.364 176.000 -0.003 0.000 0.971 303 Q CA 1.342 57.142 55.803 -0.005 0.000 0.833 303 Q CB -0.328 28.408 28.738 -0.003 0.000 0.896 303 Q HN 0.515 nan 8.270 nan 0.000 0.434 304 L N 0.716 121.939 121.223 0.001 0.000 1.989 304 L HA -0.208 4.132 4.340 -0.000 0.000 0.211 304 L C 2.598 179.471 176.870 0.004 0.000 1.071 304 L CA 1.069 55.913 54.840 0.006 0.000 0.749 304 L CB -0.717 41.351 42.059 0.015 0.000 0.890 304 L HN 0.186 nan 8.230 nan 0.000 0.431 305 L N -0.553 120.672 121.223 0.003 0.000 2.081 305 L HA -0.252 4.088 4.340 -0.000 0.000 0.212 305 L C 2.597 179.462 176.870 -0.009 0.000 1.080 305 L CA 1.596 56.438 54.840 0.002 0.000 0.754 305 L CB -0.286 41.772 42.059 -0.001 0.000 0.893 305 L HN 0.348 nan 8.230 nan 0.000 0.433 306 T N -0.874 113.674 114.554 -0.011 0.000 2.737 306 T HA -0.159 4.191 4.350 -0.000 0.000 0.265 306 T C 1.904 176.589 174.700 -0.024 0.000 1.038 306 T CA 1.090 63.180 62.100 -0.017 0.000 1.144 306 T CB -0.093 68.766 68.868 -0.014 0.000 0.866 306 T HN 0.342 nan 8.240 nan 0.000 0.434 307 R N 0.692 121.180 120.500 -0.020 0.000 2.097 307 R HA -0.111 4.229 4.340 -0.000 0.000 0.236 307 R C 2.757 179.036 176.300 -0.035 0.000 1.135 307 R CA 1.914 57.999 56.100 -0.025 0.000 0.934 307 R CB -1.151 29.140 30.300 -0.015 0.000 0.846 307 R HN 0.329 nan 8.270 nan 0.000 0.431 308 T N 0.903 115.441 114.554 -0.028 0.000 2.653 308 T HA -0.234 4.116 4.350 -0.000 0.000 0.268 308 T C 1.704 176.370 174.700 -0.058 0.000 1.035 308 T CA 1.949 64.026 62.100 -0.038 0.000 1.154 308 T CB -0.305 68.548 68.868 -0.025 0.000 0.862 308 T HN 0.314 nan 8.240 nan 0.000 0.441 309 E N 0.573 120.743 120.200 -0.050 0.000 2.209 309 E HA -0.041 4.309 4.350 -0.000 0.000 0.196 309 E C 1.922 178.473 176.600 -0.082 0.000 0.993 309 E CA 0.952 57.317 56.400 -0.059 0.000 0.819 309 E CB -0.383 29.293 29.700 -0.041 0.000 0.745 309 E HN 0.486 nan 8.360 nan 0.000 0.477 310 L N -0.883 120.290 121.223 -0.083 0.000 2.221 310 L HA -0.022 4.318 4.340 -0.000 0.000 0.202 310 L C 2.258 179.036 176.870 -0.153 0.000 1.074 310 L CA 1.233 56.006 54.840 -0.113 0.000 0.795 310 L CB -0.364 41.647 42.059 -0.081 0.000 0.960 310 L HN 0.134 nan 8.230 nan 0.000 0.458 311 T N 0.740 115.227 114.554 -0.111 0.000 2.737 311 T HA -0.234 4.116 4.350 -0.000 0.000 0.269 311 T C 1.712 176.329 174.700 -0.138 0.000 1.040 311 T CA 1.537 63.575 62.100 -0.104 0.000 1.142 311 T CB -0.226 68.606 68.868 -0.060 0.000 0.861 311 T HN 0.154 nan 8.240 nan 0.000 0.456 312 L N 0.083 121.223 121.223 -0.138 0.000 2.478 312 L HA 0.150 4.490 4.340 -0.000 0.000 0.223 312 L C 1.564 178.295 176.870 -0.230 0.000 1.140 312 L CA 1.525 56.282 54.840 -0.137 0.000 0.842 312 L CB -0.130 41.865 42.059 -0.108 0.000 0.953 312 L HN 0.010 nan 8.230 nan 0.000 0.452 313 K N -1.591 118.589 120.400 -0.367 0.000 2.438 313 K HA 0.189 4.509 4.320 -0.000 0.000 0.206 313 K C 1.185 176.966 176.600 -1.365 0.000 1.081 313 K CA 0.057 55.941 56.287 -0.671 0.000 1.053 313 K CB 0.774 33.100 32.500 -0.291 0.000 0.908 313 K HN 0.412 nan 8.250 nan 0.000 0.556 314 Q N 0.357 119.646 119.800 -0.852 0.000 2.387 314 Q HA 0.017 4.357 4.340 -0.000 0.000 0.208 314 Q C 0.727 176.508 176.000 -0.365 0.000 0.935 314 Q CA 0.703 56.157 55.803 -0.582 0.000 0.891 314 Q CB 0.434 29.029 28.738 -0.237 0.000 1.007 314 Q HN 0.111 nan 8.270 nan 0.000 0.548 315 D N -0.230 120.038 120.400 -0.221 0.000 2.348 315 D HA -0.009 4.631 4.640 -0.000 0.000 0.211 315 D C -0.574 175.811 176.300 0.141 0.000 0.998 315 D CA 0.191 54.197 54.000 0.009 0.000 0.873 315 D CB 0.155 40.960 40.800 0.007 0.000 0.925 315 D HN 0.134 nan 8.370 nan 0.000 0.524 316 Y N -0.025 120.277 120.300 0.003 0.000 3.001 316 Y HA -0.107 4.443 4.550 -0.000 0.000 0.199 316 Y C 1.115 177.020 175.900 0.009 0.000 1.320 316 Y CA 0.479 58.580 58.100 0.002 0.000 0.974 316 Y CB -1.803 36.658 38.460 0.001 0.000 1.291 316 Y HN 0.137 nan 8.280 nan 0.000 0.465 317 G N 0.406 109.266 108.800 0.100 0.000 2.465 317 G HA2 -0.003 3.957 3.960 -0.000 0.000 0.230 317 G HA3 -0.003 3.957 3.960 -0.000 0.000 0.230 317 G C -0.033 174.904 174.900 0.061 0.000 1.324 317 G CA -0.351 44.800 45.100 0.084 0.000 0.878 317 G HN 0.431 nan 8.290 nan 0.000 0.497 318 Q N 0.857 120.680 119.800 0.038 0.000 2.189 318 Q HA 0.345 4.685 4.340 -0.000 0.000 0.221 318 Q C 1.197 177.227 176.000 0.050 0.000 0.848 318 Q CA 0.221 56.044 55.803 0.032 0.000 1.007 318 Q CB 0.504 29.245 28.738 0.006 0.000 1.116 318 Q HN 1.467 nan 8.270 nan 0.000 0.481 319 S N -1.660 114.091 115.700 0.084 0.000 3.572 319 S HA -0.157 4.313 4.470 -0.000 0.000 0.394 319 S C 0.757 175.433 174.600 0.127 0.000 0.923 319 S CA 0.311 58.599 58.200 0.147 0.000 1.291 319 S CB -2.278 61.003 63.200 0.135 0.000 0.914 319 S HN 0.281 nan 8.310 nan 0.000 0.545 320 V N 0.080 120.028 119.914 0.056 0.000 2.469 320 V HA -0.224 3.896 4.120 -0.000 0.000 0.251 320 V C 2.303 178.390 176.094 -0.012 0.000 1.064 320 V CA 2.478 64.757 62.300 -0.036 0.000 1.066 320 V CB -1.114 30.616 31.823 -0.155 0.000 0.667 320 V HN 0.887 nan 8.190 nan 0.000 0.461 321 W N 0.272 121.549 121.300 -0.039 0.000 2.290 321 W HA -0.311 4.349 4.660 0.000 0.000 0.311 321 W C 2.619 179.118 176.519 -0.033 0.000 1.238 321 W CA 1.977 59.288 57.345 -0.057 0.000 1.255 321 W CB -0.960 28.461 29.460 -0.065 0.000 1.145 321 W HN 0.232 nan 8.180 nan 0.000 0.506 322 A N 0.394 123.346 122.820 0.221 0.000 1.873 322 A HA -0.284 4.036 4.320 -0.000 0.000 0.218 322 A C 1.869 179.514 177.584 0.101 0.000 1.193 322 A CA 2.096 54.212 52.037 0.132 0.000 0.629 322 A CB -0.923 18.133 19.000 0.094 0.000 0.826 322 A HN 0.410 nan 8.150 nan 0.000 0.447 323 E N -0.268 119.977 120.200 0.074 0.000 2.153 323 E HA -0.154 4.196 4.350 -0.000 0.000 0.194 323 E C 1.979 178.626 176.600 0.079 0.000 0.988 323 E CA 1.025 57.460 56.400 0.058 0.000 0.811 323 E CB -0.324 29.394 29.700 0.029 0.000 0.746 323 E HN 0.663 nan 8.360 nan 0.000 0.466 324 L N 0.671 121.938 121.223 0.074 0.000 2.141 324 L HA -0.176 4.164 4.340 -0.000 0.000 0.209 324 L C 2.607 179.597 176.870 0.200 0.000 1.094 324 L CA 1.064 55.977 54.840 0.121 0.000 0.763 324 L CB -0.307 41.724 42.059 -0.047 0.000 0.908 324 L HN 0.165 nan 8.230 nan 0.000 0.437 325 E N 0.316 120.608 120.200 0.153 0.000 2.028 325 E HA -0.166 4.184 4.350 -0.000 0.000 0.191 325 E C 2.186 178.874 176.600 0.147 0.000 0.988 325 E CA 1.133 57.627 56.400 0.157 0.000 0.799 325 E CB -0.170 29.604 29.700 0.123 0.000 0.755 325 E HN 0.395 nan 8.360 nan 0.000 0.447 326 G N 1.301 110.171 108.800 0.116 0.000 2.432 326 G HA2 -0.249 3.711 3.960 -0.000 0.000 0.219 326 G HA3 -0.249 3.711 3.960 -0.000 0.000 0.219 326 G C 1.553 176.512 174.900 0.098 0.000 1.135 326 G CA 0.560 45.718 45.100 0.097 0.000 0.767 326 G HN 0.281 nan 8.290 nan 0.000 0.550 327 L N 1.282 122.574 121.223 0.114 0.000 2.072 327 L HA -0.076 4.264 4.340 -0.000 0.000 0.205 327 L C 3.232 180.156 176.870 0.090 0.000 1.079 327 L CA 1.663 56.563 54.840 0.099 0.000 0.752 327 L CB -0.221 41.911 42.059 0.123 0.000 0.906 327 L HN 0.399 nan 8.230 nan 0.000 0.436 328 S N -0.515 115.285 115.700 0.166 0.000 2.442 328 S HA -0.152 4.318 4.470 -0.000 0.000 0.236 328 S C 1.790 176.426 174.600 0.059 0.000 1.007 328 S CA 0.886 59.166 58.200 0.133 0.000 0.965 328 S CB -0.571 62.832 63.200 0.338 0.000 0.773 328 S HN 0.448 nan 8.310 nan 0.000 0.504 329 L N 0.203 121.479 121.223 0.088 0.000 2.270 329 L HA 0.161 4.501 4.340 -0.000 0.000 0.210 329 L C 2.471 179.374 176.870 0.055 0.000 1.104 329 L CA 0.357 55.256 54.840 0.098 0.000 0.804 329 L CB -0.380 41.778 42.059 0.165 0.000 0.937 329 L HN 0.298 nan 8.230 nan 0.000 0.450 330 L N 0.323 121.566 121.223 0.034 0.000 2.240 330 L HA -0.063 4.277 4.340 -0.000 0.000 0.211 330 L C 2.009 178.853 176.870 -0.042 0.000 1.106 330 L CA 1.515 56.365 54.840 0.016 0.000 0.793 330 L CB -0.335 41.736 42.059 0.019 0.000 0.927 330 L HN 0.304 nan 8.230 nan 0.000 0.446 331 L N -1.525 119.652 121.223 -0.078 0.000 2.650 331 L HA -0.077 4.263 4.340 -0.000 0.000 0.235 331 L C 1.582 178.359 176.870 -0.155 0.000 1.149 331 L CA -0.183 54.593 54.840 -0.106 0.000 0.887 331 L CB -0.410 41.575 42.059 -0.123 0.000 1.021 331 L HN 0.314 nan 8.230 nan 0.000 0.441 332 C N -2.613 116.534 119.300 -0.256 0.000 3.685 332 C HA 0.253 4.713 4.460 -0.000 0.000 0.513 332 C C 0.798 175.518 174.990 -0.449 0.000 1.448 332 C CA -0.394 58.379 59.018 -0.408 0.000 2.275 332 C CB 0.085 27.468 27.740 -0.597 0.000 3.373 332 C HN 0.344 nan 8.230 nan 0.000 0.627 333 H N 1.190 120.261 119.070 0.003 0.000 2.622 333 H HA 0.360 4.916 4.556 -0.000 0.000 0.363 333 H C -0.662 174.667 175.328 0.001 0.000 1.151 333 H CA -0.323 55.727 56.048 0.003 0.000 1.184 333 H CB 0.787 30.553 29.762 0.007 0.000 1.643 333 H HN 0.197 nan 8.280 nan 0.000 0.531 334 K N 3.281 123.753 120.400 0.121 0.000 2.416 334 K HA 0.142 4.462 4.320 -0.000 0.000 0.283 334 K C -1.962 174.675 176.600 0.060 0.000 1.037 334 K CA -1.115 55.210 56.287 0.063 0.000 0.995 334 K CB 0.224 32.750 32.500 0.043 0.000 0.938 334 K HN 0.429 nan 8.250 nan 0.000 0.475 335 P HA 0.378 nan 4.420 nan 0.000 0.284 335 P C -0.602 176.711 177.300 0.022 0.000 1.287 335 P CA -0.635 62.486 63.100 0.034 0.000 0.824 335 P CB 1.048 32.764 31.700 0.028 0.000 1.180 336 L N -0.912 120.321 121.223 0.018 0.000 2.260 336 L HA 0.631 4.971 4.340 -0.000 0.000 0.265 336 L C 0.941 177.817 176.870 0.009 0.000 1.015 336 L CA -1.151 53.696 54.840 0.011 0.000 0.826 336 L CB 1.062 43.127 42.059 0.010 0.000 1.373 336 L HN 0.317 nan 8.230 nan 0.000 0.450 337 A N -0.148 122.675 122.820 0.006 0.000 2.797 337 A HA 0.240 4.560 4.320 -0.000 0.000 0.287 337 A C -0.424 177.163 177.584 0.004 0.000 1.369 337 A CA -0.215 51.825 52.037 0.004 0.000 0.968 337 A CB -0.861 18.141 19.000 0.002 0.000 1.069 337 A HN 0.627 nan 8.150 nan 0.000 0.571 338 D N 0.000 120.404 120.400 0.006 0.000 6.856 338 D HA 0.000 4.640 4.640 -0.000 0.000 0.175 338 D CA 0.000 54.004 54.000 0.006 0.000 0.868 338 D CB 0.000 40.804 40.800 0.006 0.000 0.688 338 D HN 0.000 nan 8.370 nan 0.000 0.683