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 1c0w_1_B DATA FIRST_RESID 2 DATA SEQUENCE KDLVDTTEMY LRTIYELEEE GVTPLRARIA ERLEQSGPTV SQTVARMERD DATA SEQUENCE GLVVVASDRS LQMTPTGRTL ATAVMRKHRL AERLLTDIIG LDINKVHDEA DATA SEQUENCE CRWEHVMSDE VERRLVKVLK DVSRSPFGNP IPGLDELGVX XXXXXAPGTR DATA SEQUENCE VIDAATSMPR KVRIVQINEI FQVETDQFTQ LLDADIRVGS EVEIVDRDGH DATA SEQUENCE ITLSHNGKDV ELLDDLAHTI RIEEL VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 K HA 0.000 nan 4.320 nan 0.000 0.191 2 K C 0.000 176.617 176.600 0.028 0.000 0.988 2 K CA 0.000 56.304 56.287 0.028 0.000 0.838 2 K CB 0.000 32.514 32.500 0.023 0.000 1.064 3 D N 1.520 121.937 120.400 0.029 0.000 2.342 3 D HA 0.075 4.715 4.640 0.000 0.000 0.154 3 D C 0.495 176.804 176.300 0.015 0.000 1.159 3 D CA -0.402 53.611 54.000 0.021 0.000 1.206 3 D CB 0.179 40.995 40.800 0.027 0.000 1.872 3 D HN 0.245 nan 8.370 nan 0.000 0.617 4 L N 2.147 123.366 121.223 -0.007 0.000 2.549 4 L HA -0.003 4.337 4.340 0.000 0.000 0.230 4 L C 2.008 178.766 176.870 -0.187 0.000 1.162 4 L CA 0.300 55.107 54.840 -0.054 0.000 0.834 4 L CB -0.412 41.627 42.059 -0.033 0.000 0.947 4 L HN 0.462 nan 8.230 nan 0.000 0.452 5 V N -2.425 117.427 119.914 -0.104 0.000 0.508 5 V HA -0.414 3.706 4.120 0.000 0.000 0.092 5 V C 0.406 176.398 176.094 -0.169 0.000 2.282 5 V CA 2.248 64.488 62.300 -0.101 0.000 3.591 5 V CB -0.620 31.189 31.823 -0.024 0.000 0.878 5 V HN 0.724 nan 8.190 nan 0.000 0.919 6 D N -0.870 119.312 120.400 -0.363 0.000 2.473 6 D HA 0.411 5.051 4.640 0.000 0.000 0.253 6 D C 0.820 176.993 176.300 -0.212 0.000 1.233 6 D CA 0.549 54.402 54.000 -0.245 0.000 0.908 6 D CB 2.034 42.714 40.800 -0.201 0.000 1.170 6 D HN 0.338 nan 8.370 nan 0.000 0.558 7 T N 1.958 116.447 114.554 -0.108 0.000 2.622 7 T HA -0.141 4.210 4.350 0.000 0.000 0.266 7 T C 1.804 176.489 174.700 -0.025 0.000 1.047 7 T CA 1.777 63.853 62.100 -0.040 0.000 1.159 7 T CB -0.168 68.642 68.868 -0.097 0.000 0.863 7 T HN 0.447 nan 8.240 nan 0.000 0.422 8 T N 2.162 116.650 114.554 -0.111 0.000 2.653 8 T HA -0.173 4.177 4.350 0.000 0.000 0.268 8 T C 1.941 176.664 174.700 0.038 0.000 1.035 8 T CA 1.611 63.658 62.100 -0.088 0.000 1.154 8 T CB -0.413 68.409 68.868 -0.078 0.000 0.862 8 T HN 0.538 nan 8.240 nan 0.000 0.441 9 E N 0.342 120.564 120.200 0.035 0.000 2.031 9 E HA -0.099 4.251 4.350 0.000 0.000 0.193 9 E C 2.346 179.033 176.600 0.146 0.000 0.994 9 E CA 1.025 57.484 56.400 0.099 0.000 0.800 9 E CB -0.167 29.629 29.700 0.161 0.000 0.752 9 E HN 0.289 nan 8.360 nan 0.000 0.447 10 M N -0.264 119.412 119.600 0.128 0.000 2.202 10 M HA -0.162 4.318 4.480 0.000 0.000 0.262 10 M C 1.911 178.311 176.300 0.166 0.000 1.063 10 M CA 1.450 56.840 55.300 0.151 0.000 1.097 10 M CB -0.747 31.906 32.600 0.088 0.000 1.382 10 M HN 0.175 nan 8.290 nan 0.000 0.413 11 Y N 0.335 120.641 120.300 0.010 0.000 2.163 11 Y HA -0.134 4.416 4.550 0.000 0.000 0.288 11 Y C 2.338 178.258 175.900 0.033 0.000 1.136 11 Y CA 1.375 59.485 58.100 0.016 0.000 1.147 11 Y CB -0.683 37.781 38.460 0.007 0.000 0.987 11 Y HN 0.112 nan 8.280 nan 0.000 0.509 12 L N -0.516 120.835 121.223 0.214 0.000 2.056 12 L HA -0.212 4.128 4.340 0.000 0.000 0.207 12 L C 2.556 179.507 176.870 0.135 0.000 1.078 12 L CA 1.680 56.609 54.840 0.148 0.000 0.749 12 L CB -0.500 41.626 42.059 0.111 0.000 0.901 12 L HN 0.094 nan 8.230 nan 0.000 0.433 13 R N -0.231 120.331 120.500 0.104 0.000 2.105 13 R HA -0.160 4.180 4.340 0.000 0.000 0.239 13 R C 2.081 178.449 176.300 0.113 0.000 1.135 13 R CA 2.035 58.175 56.100 0.067 0.000 0.967 13 R CB -0.532 29.777 30.300 0.015 0.000 0.861 13 R HN 0.163 nan 8.270 nan 0.000 0.442 14 T N 1.077 115.675 114.554 0.073 0.000 2.708 14 T HA -0.062 4.288 4.350 0.000 0.000 0.266 14 T C 1.803 176.538 174.700 0.059 0.000 1.037 14 T CA 1.706 63.827 62.100 0.035 0.000 1.146 14 T CB -0.164 68.674 68.868 -0.051 0.000 0.865 14 T HN 0.198 nan 8.240 nan 0.000 0.435 15 I N -0.031 120.584 120.570 0.074 0.000 2.163 15 I HA -0.229 3.941 4.170 0.000 0.000 0.243 15 I C 2.222 178.388 176.117 0.081 0.000 1.085 15 I CA 1.620 62.959 61.300 0.065 0.000 1.347 15 I CB -0.465 37.583 38.000 0.081 0.000 1.044 15 I HN 0.236 nan 8.210 nan 0.000 0.408 16 Y N 1.756 122.062 120.300 0.010 0.000 2.053 16 Y HA -0.381 4.169 4.550 0.000 0.000 0.277 16 Y C 2.611 178.513 175.900 0.002 0.000 1.159 16 Y CA 2.344 60.448 58.100 0.008 0.000 1.125 16 Y CB -0.393 38.072 38.460 0.007 0.000 0.969 16 Y HN 0.130 nan 8.280 nan 0.000 0.492 17 E N -0.006 120.328 120.200 0.223 0.000 2.065 17 E HA -0.286 4.064 4.350 0.000 0.000 0.201 17 E C 2.222 178.830 176.600 0.014 0.000 1.016 17 E CA 2.049 58.519 56.400 0.116 0.000 0.818 17 E CB -0.468 29.285 29.700 0.088 0.000 0.749 17 E HN 0.567 nan 8.360 nan 0.000 0.453 18 L N 0.633 121.863 121.223 0.012 0.000 2.043 18 L HA -0.265 4.075 4.340 0.000 0.000 0.212 18 L C 2.457 179.307 176.870 -0.032 0.000 1.075 18 L CA 1.575 56.415 54.840 0.000 0.000 0.752 18 L CB -0.445 41.612 42.059 -0.004 0.000 0.891 18 L HN 0.231 nan 8.230 nan 0.000 0.432 19 E N -0.336 119.815 120.200 -0.083 0.000 2.077 19 E HA -0.247 4.103 4.350 0.000 0.000 0.193 19 E C 2.107 178.624 176.600 -0.138 0.000 0.989 19 E CA 1.191 57.517 56.400 -0.125 0.000 0.800 19 E CB -0.097 29.485 29.700 -0.196 0.000 0.746 19 E HN 0.522 nan 8.360 nan 0.000 0.452 20 E N 0.845 120.933 120.200 -0.186 0.000 2.038 20 E HA -0.207 4.143 4.350 0.000 0.000 0.195 20 E C 1.829 178.409 176.600 -0.032 0.000 1.000 20 E CA 1.233 57.553 56.400 -0.133 0.000 0.803 20 E CB -0.052 29.588 29.700 -0.100 0.000 0.750 20 E HN 0.354 nan 8.360 nan 0.000 0.448 21 E N -0.566 119.644 120.200 0.017 0.000 2.515 21 E HA -0.024 4.326 4.350 0.000 0.000 0.201 21 E C 1.068 177.723 176.600 0.091 0.000 1.071 21 E CA 0.431 56.898 56.400 0.110 0.000 0.880 21 E CB 0.070 29.908 29.700 0.230 0.000 0.828 21 E HN 0.394 nan 8.360 nan 0.000 0.540 22 G N 1.133 109.942 108.800 0.014 0.000 2.147 22 G HA2 -0.280 3.680 3.960 0.000 0.000 0.244 22 G HA3 -0.280 3.680 3.960 0.000 0.000 0.244 22 G C 0.269 175.152 174.900 -0.028 0.000 1.005 22 G CA 0.280 45.374 45.100 -0.010 0.000 0.713 22 G HN 0.180 nan 8.290 nan 0.000 0.515 23 V N 0.333 120.232 119.914 -0.025 0.000 2.716 23 V HA 0.604 4.724 4.120 0.000 0.000 0.304 23 V C 1.033 177.107 176.094 -0.033 0.000 1.053 23 V CA -0.187 62.088 62.300 -0.042 0.000 0.984 23 V CB 1.724 33.526 31.823 -0.034 0.000 1.021 23 V HN 0.254 nan 8.190 nan 0.000 0.467 24 T N 6.039 120.572 114.554 -0.034 0.000 2.752 24 T HA 0.206 4.556 4.350 0.000 0.000 0.295 24 T C -2.327 172.361 174.700 -0.020 0.000 0.923 24 T CA -0.593 61.491 62.100 -0.026 0.000 1.112 24 T CB 0.575 69.429 68.868 -0.024 0.000 0.884 24 T HN 0.540 nan 8.240 nan 0.000 0.525 25 P HA 0.169 nan 4.420 nan 0.000 0.264 25 P C -0.765 176.533 177.300 -0.003 0.000 1.236 25 P CA 0.106 63.202 63.100 -0.007 0.000 0.811 25 P CB 0.307 32.008 31.700 0.002 0.000 0.840 26 L N 3.793 125.011 121.223 -0.008 0.000 2.370 26 L HA 0.364 4.704 4.340 0.000 0.000 0.266 26 L C 1.830 178.697 176.870 -0.005 0.000 1.002 26 L CA -1.061 53.776 54.840 -0.004 0.000 0.818 26 L CB 2.386 44.439 42.059 -0.010 0.000 1.325 26 L HN 0.127 nan 8.230 nan 0.000 0.418 27 R N 1.620 122.125 120.500 0.008 0.000 2.119 27 R HA -0.206 4.134 4.340 0.000 0.000 0.246 27 R C 2.052 178.345 176.300 -0.011 0.000 1.146 27 R CA 2.080 58.188 56.100 0.013 0.000 0.962 27 R CB -0.433 29.885 30.300 0.031 0.000 0.863 27 R HN 0.843 nan 8.270 nan 0.000 0.442 28 A N 0.648 123.462 122.820 -0.011 0.000 1.908 28 A HA -0.209 4.111 4.320 0.000 0.000 0.218 28 A C 1.939 179.504 177.584 -0.032 0.000 1.181 28 A CA 1.524 53.550 52.037 -0.018 0.000 0.627 28 A CB -0.363 18.629 19.000 -0.013 0.000 0.818 28 A HN 0.099 nan 8.150 nan 0.000 0.445 29 R N -0.163 120.316 120.500 -0.035 0.000 2.088 29 R HA -0.113 4.227 4.340 0.000 0.000 0.232 29 R C 2.059 178.315 176.300 -0.074 0.000 1.136 29 R CA 1.699 57.773 56.100 -0.044 0.000 0.926 29 R CB -1.391 28.887 30.300 -0.037 0.000 0.837 29 R HN 0.652 nan 8.270 nan 0.000 0.429 30 I N 0.965 121.470 120.570 -0.109 0.000 2.181 30 I HA -0.369 3.801 4.170 0.000 0.000 0.247 30 I C 2.501 178.500 176.117 -0.196 0.000 1.081 30 I CA 1.707 62.878 61.300 -0.214 0.000 1.340 30 I CB -0.538 37.269 38.000 -0.321 0.000 1.036 30 I HN 0.184 nan 8.210 nan 0.000 0.417 31 A N 1.316 124.065 122.820 -0.118 0.000 1.841 31 A HA -0.288 4.032 4.320 0.000 0.000 0.216 31 A C 2.271 179.817 177.584 -0.063 0.000 1.199 31 A CA 2.308 54.301 52.037 -0.074 0.000 0.621 31 A CB -0.993 17.988 19.000 -0.033 0.000 0.835 31 A HN 0.643 nan 8.150 nan 0.000 0.445 32 E N -0.427 119.743 120.200 -0.049 0.000 2.058 32 E HA -0.276 4.074 4.350 0.000 0.000 0.194 32 E C 2.157 178.729 176.600 -0.046 0.000 0.997 32 E CA 1.392 57.769 56.400 -0.038 0.000 0.801 32 E CB -0.408 29.275 29.700 -0.028 0.000 0.746 32 E HN 0.508 nan 8.360 nan 0.000 0.450 33 R N 0.430 120.895 120.500 -0.058 0.000 2.103 33 R HA -0.017 4.323 4.340 0.000 0.000 0.242 33 R C 2.083 178.343 176.300 -0.066 0.000 1.142 33 R CA 1.474 57.538 56.100 -0.060 0.000 0.960 33 R CB -0.164 30.096 30.300 -0.067 0.000 0.858 33 R HN 0.263 nan 8.270 nan 0.000 0.439 34 L N 0.384 121.551 121.223 -0.094 0.000 2.700 34 L HA 0.174 4.514 4.340 0.000 0.000 0.234 34 L C -0.462 176.381 176.870 -0.044 0.000 1.156 34 L CA -0.174 54.619 54.840 -0.079 0.000 0.946 34 L CB -0.017 41.957 42.059 -0.141 0.000 1.216 34 L HN 0.188 nan 8.230 nan 0.000 0.493 35 E N 1.408 121.586 120.200 -0.038 0.000 2.197 35 E HA -0.235 4.115 4.350 0.000 0.000 0.184 35 E C -0.181 176.415 176.600 -0.007 0.000 1.439 35 E CA 0.455 56.843 56.400 -0.019 0.000 0.688 35 E CB -0.926 28.768 29.700 -0.009 0.000 1.090 35 E HN 0.545 nan 8.360 nan 0.000 0.341 36 Q N 0.144 119.938 119.800 -0.010 0.000 2.397 36 Q HA 0.388 4.728 4.340 0.000 0.000 0.275 36 Q C -0.148 175.861 176.000 0.015 0.000 1.090 36 Q CA -0.599 55.213 55.803 0.014 0.000 0.809 36 Q CB 2.147 30.908 28.738 0.038 0.000 1.362 36 Q HN 0.279 nan 8.270 nan 0.000 0.431 37 S N 0.469 116.183 115.700 0.024 0.000 2.566 37 S HA 0.054 4.524 4.470 0.000 0.000 0.280 37 S C 1.204 175.819 174.600 0.026 0.000 1.343 37 S CA 0.446 58.658 58.200 0.020 0.000 1.036 37 S CB 0.822 64.034 63.200 0.021 0.000 0.866 37 S HN 0.793 nan 8.310 nan 0.000 0.526 38 G N 3.356 112.167 108.800 0.018 0.000 2.545 38 G HA2 -0.119 3.841 3.960 0.000 0.000 0.217 38 G HA3 -0.119 3.841 3.960 0.000 0.000 0.217 38 G C -0.952 173.966 174.900 0.030 0.000 1.218 38 G CA 0.996 46.108 45.100 0.021 0.000 0.787 38 G HN 0.685 nan 8.290 nan 0.000 0.571 39 P HA -0.122 nan 4.420 nan 0.000 0.216 39 P C 2.127 179.448 177.300 0.035 0.000 1.157 39 P CA 2.195 65.311 63.100 0.025 0.000 0.880 39 P CB -0.421 31.290 31.700 0.018 0.000 0.791 40 T N -0.021 114.558 114.554 0.041 0.000 2.570 40 T HA -0.204 4.146 4.350 0.000 0.000 0.266 40 T C 1.797 176.554 174.700 0.095 0.000 1.071 40 T CA 2.118 64.251 62.100 0.056 0.000 1.172 40 T CB -1.358 67.548 68.868 0.062 0.000 0.864 40 T HN 0.058 nan 8.240 nan 0.000 0.421 41 V N 0.868 120.862 119.914 0.134 0.000 2.407 41 V HA -0.152 3.968 4.120 0.000 0.000 0.248 41 V C 2.330 178.531 176.094 0.179 0.000 1.055 41 V CA 2.429 64.875 62.300 0.243 0.000 1.049 41 V CB -0.901 31.027 31.823 0.175 0.000 0.662 41 V HN 0.442 nan 8.190 nan 0.000 0.455 42 S N -0.143 115.615 115.700 0.096 0.000 2.370 42 S HA -0.260 4.210 4.470 0.000 0.000 0.226 42 S C 1.901 176.527 174.600 0.043 0.000 1.033 42 S CA 2.061 60.300 58.200 0.064 0.000 1.011 42 S CB -0.408 62.816 63.200 0.040 0.000 0.852 42 S HN 0.877 nan 8.310 nan 0.000 0.457 43 Q N 0.687 120.505 119.800 0.030 0.000 2.049 43 Q HA -0.112 4.228 4.340 0.000 0.000 0.198 43 Q C 1.846 177.828 176.000 -0.029 0.000 0.971 43 Q CA 1.642 57.447 55.803 0.002 0.000 0.833 43 Q CB -0.499 28.239 28.738 0.000 0.000 0.896 43 Q HN 0.430 nan 8.270 nan 0.000 0.434 44 T N 0.925 115.448 114.554 -0.051 0.000 2.803 44 T HA -0.104 4.246 4.350 0.000 0.000 0.269 44 T C 1.897 176.484 174.700 -0.188 0.000 1.052 44 T CA 1.373 63.365 62.100 -0.179 0.000 1.136 44 T CB -0.154 68.505 68.868 -0.348 0.000 0.864 44 T HN 0.120 nan 8.240 nan 0.000 0.467 45 V N 1.478 121.357 119.914 -0.058 0.000 2.358 45 V HA -0.124 3.996 4.120 0.000 0.000 0.246 45 V C 2.850 178.935 176.094 -0.015 0.000 1.047 45 V CA 1.477 63.776 62.300 -0.002 0.000 1.035 45 V CB -1.220 30.658 31.823 0.092 0.000 0.658 45 V HN 0.517 nan 8.190 nan 0.000 0.452 46 A N 0.281 123.094 122.820 -0.011 0.000 1.859 46 A HA -0.340 3.980 4.320 0.000 0.000 0.217 46 A C 2.351 179.920 177.584 -0.026 0.000 1.198 46 A CA 2.537 54.567 52.037 -0.011 0.000 0.629 46 A CB -0.707 18.288 19.000 -0.009 0.000 0.830 46 A HN 0.480 nan 8.150 nan 0.000 0.446 47 R N -1.337 119.136 120.500 -0.045 0.000 2.113 47 R HA -0.219 4.121 4.340 0.000 0.000 0.244 47 R C 2.282 178.551 176.300 -0.052 0.000 1.142 47 R CA 2.339 58.407 56.100 -0.054 0.000 0.953 47 R CB -0.364 29.888 30.300 -0.080 0.000 0.860 47 R HN 0.588 nan 8.270 nan 0.000 0.438 48 M N -0.171 119.390 119.600 -0.065 0.000 2.080 48 M HA -0.204 4.276 4.480 0.000 0.000 0.260 48 M C 2.207 178.495 176.300 -0.020 0.000 1.068 48 M CA 2.006 57.277 55.300 -0.048 0.000 1.109 48 M CB -0.150 32.422 32.600 -0.047 0.000 1.342 48 M HN 0.219 nan 8.290 nan 0.000 0.405 49 E N -0.048 120.146 120.200 -0.011 0.000 2.085 49 E HA -0.265 4.085 4.350 0.000 0.000 0.194 49 E C 2.061 178.658 176.600 -0.005 0.000 0.994 49 E CA 1.304 57.704 56.400 -0.001 0.000 0.801 49 E CB -0.098 29.604 29.700 0.003 0.000 0.743 49 E HN 0.326 nan 8.360 nan 0.000 0.453 50 R N 0.336 120.829 120.500 -0.011 0.000 2.159 50 R HA -0.140 4.200 4.340 0.000 0.000 0.237 50 R C 0.183 176.476 176.300 -0.011 0.000 1.131 50 R CA 1.658 57.751 56.100 -0.011 0.000 0.982 50 R CB 0.031 30.321 30.300 -0.016 0.000 0.868 50 R HN 0.138 nan 8.270 nan 0.000 0.453 51 D N -0.330 120.062 120.400 -0.014 0.000 2.491 51 D HA 0.142 4.782 4.640 0.000 0.000 0.228 51 D C 0.372 176.669 176.300 -0.005 0.000 1.183 51 D CA 0.544 54.537 54.000 -0.012 0.000 0.827 51 D CB 0.471 41.260 40.800 -0.019 0.000 0.989 51 D HN 0.391 nan 8.370 nan 0.000 0.494 52 G N 1.235 110.034 108.800 -0.002 0.000 2.422 52 G HA2 -0.310 3.650 3.960 0.000 0.000 0.301 52 G HA3 -0.310 3.650 3.960 0.000 0.000 0.301 52 G C 0.880 175.785 174.900 0.007 0.000 0.981 52 G CA 0.325 45.427 45.100 0.003 0.000 0.994 52 G HN 0.454 nan 8.290 nan 0.000 0.514 53 L N -1.821 119.407 121.223 0.008 0.000 2.408 53 L HA 0.505 4.845 4.340 0.000 0.000 0.215 53 L C 1.125 178.011 176.870 0.026 0.000 1.081 53 L CA 0.697 55.546 54.840 0.015 0.000 0.840 53 L CB 0.596 42.661 42.059 0.009 0.000 1.002 53 L HN 0.362 nan 8.230 nan 0.000 0.468 54 V N -0.628 119.300 119.914 0.023 0.000 3.264 54 V HA 0.468 4.588 4.120 0.000 0.000 0.294 54 V C -1.812 174.296 176.094 0.023 0.000 1.429 54 V CA -0.707 61.611 62.300 0.030 0.000 1.053 54 V CB 2.549 34.399 31.823 0.045 0.000 1.128 54 V HN -0.214 nan 8.190 nan 0.000 0.452 55 V N 2.144 122.073 119.914 0.024 0.000 2.760 55 V HA 0.800 4.920 4.120 0.000 0.000 0.309 55 V C -0.796 175.310 176.094 0.020 0.000 1.077 55 V CA -0.654 61.657 62.300 0.018 0.000 0.910 55 V CB 1.665 33.497 31.823 0.014 0.000 1.008 55 V HN 0.853 nan 8.190 nan 0.000 0.424 56 V N 5.171 125.096 119.914 0.018 0.000 2.387 56 V HA 0.606 4.726 4.120 0.000 0.000 0.260 56 V C 1.338 177.439 176.094 0.012 0.000 1.054 56 V CA 0.572 62.883 62.300 0.018 0.000 0.967 56 V CB 0.272 32.106 31.823 0.018 0.000 1.036 56 V HN 1.382 nan 8.190 nan 0.000 0.481 57 A N 4.721 127.548 122.820 0.011 0.000 2.482 57 A HA 0.190 4.510 4.320 0.000 0.000 0.249 57 A C 1.779 179.366 177.584 0.006 0.000 1.114 57 A CA 0.560 52.601 52.037 0.007 0.000 0.797 57 A CB 0.005 19.009 19.000 0.005 0.000 1.067 57 A HN 1.126 nan 8.150 nan 0.000 0.514 58 S N -0.470 115.232 115.700 0.004 0.000 2.423 58 S HA -0.151 4.319 4.470 0.000 0.000 0.231 58 S C 0.690 175.291 174.600 0.002 0.000 1.014 58 S CA 1.366 59.568 58.200 0.003 0.000 0.965 58 S CB -0.549 62.652 63.200 0.002 0.000 0.785 58 S HN 0.845 nan 8.310 nan 0.000 0.495 59 D N 0.119 120.520 120.400 0.001 0.000 2.395 59 D HA 0.266 4.906 4.640 0.000 0.000 0.226 59 D C 0.715 177.015 176.300 0.001 0.000 1.146 59 D CA -0.461 53.539 54.000 -0.000 0.000 0.830 59 D CB -0.355 40.444 40.800 -0.002 0.000 0.958 59 D HN 0.327 nan 8.370 nan 0.000 0.501 60 R N -1.023 119.479 120.500 0.004 0.000 3.922 60 R HA -0.194 4.147 4.340 0.000 0.000 0.447 60 R C -0.011 176.293 176.300 0.007 0.000 1.035 60 R CA 1.097 57.201 56.100 0.006 0.000 1.289 60 R CB -2.405 27.897 30.300 0.004 0.000 1.906 60 R HN 0.485 nan 8.270 nan 0.000 0.540 61 S N 0.722 116.425 115.700 0.005 0.000 2.592 61 S HA 0.487 4.957 4.470 0.000 0.000 0.271 61 S C 0.381 174.988 174.600 0.011 0.000 1.326 61 S CA -0.761 57.442 58.200 0.005 0.000 1.024 61 S CB 1.098 64.298 63.200 -0.000 0.000 0.921 61 S HN 0.260 nan 8.310 nan 0.000 0.527 62 L N 2.374 123.606 121.223 0.015 0.000 2.255 62 L HA 0.421 4.761 4.340 0.000 0.000 0.289 62 L C -0.024 176.860 176.870 0.023 0.000 1.046 62 L CA -0.381 54.474 54.840 0.025 0.000 0.816 62 L CB 0.762 42.844 42.059 0.038 0.000 1.197 62 L HN 0.704 nan 8.230 nan 0.000 0.427 63 Q N 4.036 123.850 119.800 0.023 0.000 2.372 63 Q HA 0.473 4.813 4.340 0.000 0.000 0.259 63 Q C -0.628 175.389 176.000 0.029 0.000 0.993 63 Q CA -0.231 55.584 55.803 0.021 0.000 0.854 63 Q CB 2.010 30.757 28.738 0.014 0.000 1.231 63 Q HN 0.547 nan 8.270 nan 0.000 0.462 64 M N 1.933 121.556 119.600 0.037 0.000 2.238 64 M HA 0.092 4.572 4.480 0.000 0.000 0.350 64 M C 0.713 177.035 176.300 0.036 0.000 1.321 64 M CA -0.071 55.256 55.300 0.045 0.000 1.097 64 M CB 0.179 32.816 32.600 0.063 0.000 1.713 64 M HN 0.624 nan 8.290 nan 0.000 0.455 65 T N 0.358 114.931 114.554 0.031 0.000 2.748 65 T HA 0.162 4.512 4.350 0.000 0.000 0.304 65 T C -1.575 173.142 174.700 0.029 0.000 1.041 65 T CA -1.341 60.774 62.100 0.025 0.000 1.033 65 T CB 0.270 69.150 68.868 0.020 0.000 0.995 65 T HN 0.503 nan 8.240 nan 0.000 0.536 66 P HA -0.184 nan 4.420 nan 0.000 0.215 66 P C 1.776 179.094 177.300 0.029 0.000 1.153 66 P CA 2.028 65.144 63.100 0.027 0.000 0.853 66 P CB -0.439 31.274 31.700 0.021 0.000 0.788 67 T N -1.617 112.952 114.554 0.024 0.000 2.777 67 T HA -0.056 4.294 4.350 0.000 0.000 0.266 67 T C 2.152 176.869 174.700 0.027 0.000 1.040 67 T CA 1.956 64.069 62.100 0.022 0.000 1.141 67 T CB -1.387 67.490 68.868 0.016 0.000 0.868 67 T HN 0.112 nan 8.240 nan 0.000 0.444 68 G N 1.140 109.959 108.800 0.032 0.000 2.402 68 G HA2 -0.199 3.761 3.960 0.000 0.000 0.216 68 G HA3 -0.199 3.761 3.960 0.000 0.000 0.216 68 G C 1.756 176.689 174.900 0.055 0.000 1.162 68 G CA 0.988 46.112 45.100 0.040 0.000 0.777 68 G HN 0.643 nan 8.290 nan 0.000 0.539 69 R N 0.200 120.737 120.500 0.061 0.000 2.083 69 R HA -0.063 4.277 4.340 0.000 0.000 0.237 69 R C 2.471 178.819 176.300 0.080 0.000 1.137 69 R CA 2.287 58.439 56.100 0.087 0.000 0.951 69 R CB -1.043 29.303 30.300 0.076 0.000 0.851 69 R HN 0.240 nan 8.270 nan 0.000 0.434 70 T N 1.546 116.132 114.554 0.053 0.000 2.720 70 T HA -0.157 4.194 4.350 0.000 0.000 0.268 70 T C 1.606 176.319 174.700 0.022 0.000 1.037 70 T CA 1.458 63.580 62.100 0.038 0.000 1.144 70 T CB -0.327 68.558 68.868 0.027 0.000 0.864 70 T HN 0.234 nan 8.240 nan 0.000 0.444 71 L N 1.540 122.777 121.223 0.023 0.000 2.005 71 L HA 0.145 4.485 4.340 0.000 0.000 0.207 71 L C 2.652 179.521 176.870 -0.002 0.000 1.072 71 L CA 1.983 56.831 54.840 0.013 0.000 0.744 71 L CB -1.272 40.800 42.059 0.023 0.000 0.895 71 L HN 0.208 nan 8.230 nan 0.000 0.433 72 A N -1.001 121.831 122.820 0.020 0.000 1.884 72 A HA -0.306 4.014 4.320 0.000 0.000 0.219 72 A C 2.284 179.765 177.584 -0.171 0.000 1.197 72 A CA 2.909 54.944 52.037 -0.004 0.000 0.637 72 A CB -1.520 17.550 19.000 0.117 0.000 0.827 72 A HN 0.563 nan 8.150 nan 0.000 0.450 73 T N 0.303 114.778 114.554 -0.133 0.000 2.684 73 T HA -0.090 4.261 4.350 0.000 0.000 0.267 73 T C 2.187 176.768 174.700 -0.198 0.000 1.036 73 T CA 1.931 63.884 62.100 -0.245 0.000 1.148 73 T CB -0.584 68.271 68.868 -0.021 0.000 0.863 73 T HN 0.681 nan 8.240 nan 0.000 0.436 74 A N 0.852 123.615 122.820 -0.096 0.000 1.978 74 A HA -0.053 4.267 4.320 0.000 0.000 0.220 74 A C 2.584 180.119 177.584 -0.080 0.000 1.170 74 A CA 1.385 53.383 52.037 -0.066 0.000 0.636 74 A CB -0.926 18.056 19.000 -0.029 0.000 0.810 74 A HN 0.383 nan 8.150 nan 0.000 0.448 75 V N -0.883 118.974 119.914 -0.096 0.000 2.307 75 V HA -0.262 3.859 4.120 0.000 0.000 0.245 75 V C 2.516 178.534 176.094 -0.127 0.000 1.045 75 V CA 2.198 64.446 62.300 -0.085 0.000 1.024 75 V CB -0.676 31.120 31.823 -0.045 0.000 0.651 75 V HN 0.600 nan 8.190 nan 0.000 0.449 76 M N 0.220 119.672 119.600 -0.246 0.000 2.080 76 M HA -0.172 4.308 4.480 0.000 0.000 0.260 76 M C 2.232 178.464 176.300 -0.115 0.000 1.068 76 M CA 1.877 57.020 55.300 -0.262 0.000 1.109 76 M CB -0.777 31.454 32.600 -0.615 0.000 1.342 76 M HN 0.209 nan 8.290 nan 0.000 0.405 77 R N -0.377 120.049 120.500 -0.124 0.000 2.080 77 R HA -0.220 4.120 4.340 0.000 0.000 0.236 77 R C 2.167 178.450 176.300 -0.029 0.000 1.137 77 R CA 2.127 58.194 56.100 -0.055 0.000 0.943 77 R CB -0.221 30.049 30.300 -0.049 0.000 0.846 77 R HN 0.267 nan 8.270 nan 0.000 0.431 78 K N -0.871 119.509 120.400 -0.033 0.000 2.044 78 K HA -0.241 4.079 4.320 0.000 0.000 0.210 78 K C 2.063 178.650 176.600 -0.022 0.000 1.049 78 K CA 2.078 58.351 56.287 -0.023 0.000 0.927 78 K CB -0.398 32.084 32.500 -0.031 0.000 0.713 78 K HN 0.341 nan 8.250 nan 0.000 0.443 79 H N 0.646 119.639 119.070 -0.128 0.000 2.253 79 H HA -0.071 4.485 4.556 0.000 0.000 0.296 79 H C 1.813 177.061 175.328 -0.133 0.000 1.074 79 H CA 2.154 58.106 56.048 -0.159 0.000 1.263 79 H CB 0.160 29.810 29.762 -0.186 0.000 1.363 79 H HN 0.073 nan 8.280 nan 0.000 0.489 80 R N -0.397 120.077 120.500 -0.043 0.000 2.105 80 R HA -0.124 4.216 4.340 0.000 0.000 0.239 80 R C 2.321 178.567 176.300 -0.090 0.000 1.135 80 R CA 1.296 57.349 56.100 -0.078 0.000 0.967 80 R CB -0.556 29.753 30.300 0.015 0.000 0.861 80 R HN 0.281 nan 8.270 nan 0.000 0.442 81 L N 0.981 122.170 121.223 -0.057 0.000 2.017 81 L HA -0.100 4.240 4.340 0.000 0.000 0.208 81 L C 2.564 179.406 176.870 -0.047 0.000 1.073 81 L CA 1.876 56.696 54.840 -0.033 0.000 0.745 81 L CB -0.983 41.069 42.059 -0.011 0.000 0.894 81 L HN 0.170 nan 8.230 nan 0.000 0.432 82 A N -1.017 121.758 122.820 -0.076 0.000 1.883 82 A HA -0.250 4.070 4.320 0.000 0.000 0.217 82 A C 2.192 179.669 177.584 -0.177 0.000 1.186 82 A CA 1.818 53.814 52.037 -0.067 0.000 0.624 82 A CB -0.591 18.369 19.000 -0.067 0.000 0.822 82 A HN 0.515 nan 8.150 nan 0.000 0.444 83 E N -0.716 119.312 120.200 -0.285 0.000 2.049 83 E HA -0.241 4.109 4.350 0.000 0.000 0.198 83 E C 2.386 178.926 176.600 -0.100 0.000 1.007 83 E CA 1.272 57.517 56.400 -0.259 0.000 0.809 83 E CB -0.208 29.303 29.700 -0.315 0.000 0.749 83 E HN 0.353 nan 8.360 nan 0.000 0.450 84 R N 0.522 120.989 120.500 -0.056 0.000 2.094 84 R HA -0.183 4.157 4.340 0.000 0.000 0.239 84 R C 2.597 178.894 176.300 -0.005 0.000 1.137 84 R CA 1.058 57.155 56.100 -0.005 0.000 0.943 84 R CB -1.172 29.131 30.300 0.004 0.000 0.850 84 R HN 0.252 nan 8.270 nan 0.000 0.433 85 L N 0.878 122.096 121.223 -0.009 0.000 2.012 85 L HA -0.117 4.223 4.340 0.000 0.000 0.210 85 L C 2.226 179.095 176.870 -0.002 0.000 1.073 85 L CA 1.638 56.488 54.840 0.017 0.000 0.748 85 L CB -0.830 41.264 42.059 0.059 0.000 0.891 85 L HN 0.095 nan 8.230 nan 0.000 0.431 86 L N -0.312 120.872 121.223 -0.065 0.000 2.043 86 L HA -0.266 4.074 4.340 0.000 0.000 0.212 86 L C 2.632 179.469 176.870 -0.055 0.000 1.075 86 L CA 2.319 57.085 54.840 -0.123 0.000 0.752 86 L CB -0.931 40.965 42.059 -0.273 0.000 0.891 86 L HN 0.714 nan 8.230 nan 0.000 0.432 87 T N -4.641 109.899 114.554 -0.023 0.000 2.837 87 T HA -0.085 4.265 4.350 0.000 0.000 0.248 87 T C 1.548 176.254 174.700 0.010 0.000 1.033 87 T CA 0.775 62.880 62.100 0.007 0.000 1.150 87 T CB -0.339 68.555 68.868 0.043 0.000 0.865 87 T HN 0.124 nan 8.240 nan 0.000 0.425 88 D N 1.423 121.832 120.400 0.014 0.000 2.104 88 D HA 0.001 4.641 4.640 0.000 0.000 0.194 88 D C 1.938 178.247 176.300 0.015 0.000 0.994 88 D CA 1.056 55.064 54.000 0.015 0.000 0.830 88 D CB -0.223 40.587 40.800 0.017 0.000 0.959 88 D HN 0.404 nan 8.370 nan 0.000 0.452 89 I N 0.256 120.837 120.570 0.018 0.000 2.726 89 I HA -0.044 4.126 4.170 0.000 0.000 0.243 89 I C 2.247 178.380 176.117 0.026 0.000 1.082 89 I CA 0.251 61.565 61.300 0.024 0.000 1.447 89 I CB -0.070 37.950 38.000 0.033 0.000 1.250 89 I HN -0.101 nan 8.210 nan 0.000 0.453 90 I N 0.604 121.192 120.570 0.030 0.000 2.394 90 I HA -0.048 4.122 4.170 0.000 0.000 0.251 90 I C 1.603 177.730 176.117 0.017 0.000 1.136 90 I CA 1.261 62.581 61.300 0.032 0.000 1.425 90 I CB -1.595 36.427 38.000 0.037 0.000 1.079 90 I HN 0.514 nan 8.210 nan 0.000 0.425 91 G N 2.436 111.240 108.800 0.007 0.000 2.246 91 G HA2 -0.274 3.686 3.960 0.000 0.000 0.273 91 G HA3 -0.274 3.686 3.960 0.000 0.000 0.273 91 G C 0.036 174.937 174.900 0.000 0.000 1.055 91 G CA 0.395 45.498 45.100 0.005 0.000 0.851 91 G HN 0.399 nan 8.290 nan 0.000 0.500 92 L N 0.021 121.237 121.223 -0.011 0.000 2.452 92 L HA 0.636 4.976 4.340 0.000 0.000 0.267 92 L C 0.644 177.512 176.870 -0.003 0.000 1.188 92 L CA -0.548 54.282 54.840 -0.017 0.000 0.821 92 L CB 0.727 42.752 42.059 -0.056 0.000 1.102 92 L HN 0.197 nan 8.230 nan 0.000 0.470 93 D N 2.656 123.058 120.400 0.003 0.000 2.583 93 D HA -0.154 4.486 4.640 0.000 0.000 0.232 93 D C 1.171 177.494 176.300 0.039 0.000 1.128 93 D CA 0.356 54.364 54.000 0.013 0.000 0.859 93 D CB 0.543 41.351 40.800 0.014 0.000 1.169 93 D HN 0.626 nan 8.370 nan 0.000 0.481 94 I N 4.140 124.734 120.570 0.039 0.000 2.399 94 I HA -0.299 3.871 4.170 0.000 0.000 0.254 94 I C 1.564 177.805 176.117 0.206 0.000 1.146 94 I CA 1.314 62.669 61.300 0.092 0.000 1.412 94 I CB -0.314 37.684 38.000 -0.003 0.000 1.076 94 I HN 0.456 nan 8.210 nan 0.000 0.432 95 N N 0.876 119.659 118.700 0.137 0.000 2.207 95 N HA -0.128 4.612 4.740 0.000 0.000 0.182 95 N C 1.456 177.131 175.510 0.275 0.000 1.020 95 N CA 0.965 54.160 53.050 0.241 0.000 0.858 95 N CB -0.636 37.903 38.487 0.086 0.000 0.991 95 N HN 0.394 nan 8.380 nan 0.000 0.427 96 K N 1.191 121.677 120.400 0.144 0.000 2.283 96 K HA 0.055 4.375 4.320 0.000 0.000 0.202 96 K C 2.079 178.706 176.600 0.044 0.000 1.048 96 K CA 0.306 56.645 56.287 0.086 0.000 0.948 96 K CB -0.440 32.078 32.500 0.031 0.000 0.742 96 K HN 0.007 nan 8.250 nan 0.000 0.458 97 V N 1.551 121.512 119.914 0.079 0.000 2.252 97 V HA -0.317 3.803 4.120 0.000 0.000 0.249 97 V C 2.492 178.536 176.094 -0.084 0.000 1.056 97 V CA 2.389 64.685 62.300 -0.007 0.000 1.022 97 V CB -0.687 31.212 31.823 0.126 0.000 0.641 97 V HN 0.443 nan 8.190 nan 0.000 0.445 98 H N 0.099 119.140 119.070 -0.049 0.000 2.353 98 H HA -0.169 4.387 4.556 0.000 0.000 0.300 98 H C 2.063 177.353 175.328 -0.063 0.000 1.090 98 H CA 2.164 58.125 56.048 -0.145 0.000 1.327 98 H CB -0.155 29.511 29.762 -0.160 0.000 1.383 98 H HN 0.450 nan 8.280 nan 0.000 0.508 99 D N 0.056 120.453 120.400 -0.006 0.000 2.097 99 D HA -0.152 4.488 4.640 0.000 0.000 0.195 99 D C 2.164 178.375 176.300 -0.147 0.000 0.989 99 D CA 1.383 55.359 54.000 -0.041 0.000 0.827 99 D CB -0.414 40.419 40.800 0.055 0.000 0.966 99 D HN 0.467 nan 8.370 nan 0.000 0.456 100 E N 0.937 120.999 120.200 -0.229 0.000 2.049 100 E HA -0.174 4.176 4.350 0.000 0.000 0.198 100 E C 1.945 178.207 176.600 -0.564 0.000 1.007 100 E CA 1.641 57.785 56.400 -0.426 0.000 0.809 100 E CB -0.363 28.949 29.700 -0.647 0.000 0.749 100 E HN 0.188 nan 8.360 nan 0.000 0.450 101 A N 0.013 122.496 122.820 -0.563 0.000 1.908 101 A HA -0.244 4.076 4.320 0.000 0.000 0.218 101 A C 2.582 180.048 177.584 -0.197 0.000 1.181 101 A CA 1.578 53.316 52.037 -0.497 0.000 0.627 101 A CB -1.328 17.159 19.000 -0.855 0.000 0.818 101 A HN 0.556 nan 8.150 nan 0.000 0.445 102 C N -1.120 118.080 119.300 -0.166 0.000 2.400 102 C HA -0.052 4.408 4.460 0.000 0.000 0.291 102 C C 2.749 177.768 174.990 0.048 0.000 1.372 102 C CA 1.387 60.369 59.018 -0.061 0.000 1.800 102 C CB -1.548 26.120 27.740 -0.120 0.000 1.869 102 C HN 0.626 nan 8.230 nan 0.000 0.533 103 R N -1.700 118.849 120.500 0.083 0.000 2.087 103 R HA 0.056 4.396 4.340 0.000 0.000 0.213 103 R C 2.031 178.515 176.300 0.306 0.000 1.137 103 R CA 1.001 57.265 56.100 0.274 0.000 1.022 103 R CB -0.329 30.155 30.300 0.307 0.000 0.920 103 R HN 0.511 nan 8.270 nan 0.000 0.451 104 W N 2.503 123.752 121.300 -0.085 0.000 2.374 104 W HA -0.150 4.510 4.660 0.000 0.000 0.288 104 W C 1.874 178.296 176.519 -0.161 0.000 1.218 104 W CA 1.219 58.507 57.345 -0.097 0.000 1.245 104 W CB -0.769 28.630 29.460 -0.101 0.000 1.126 104 W HN 0.319 nan 8.180 nan 0.000 0.545 105 E N -0.691 119.471 120.200 -0.063 0.000 2.147 105 E HA -0.273 4.077 4.350 0.000 0.000 0.199 105 E C 1.380 177.832 176.600 -0.247 0.000 1.005 105 E CA 1.910 58.178 56.400 -0.220 0.000 0.810 105 E CB -1.079 28.401 29.700 -0.366 0.000 0.736 105 E HN 0.374 nan 8.360 nan 0.000 0.460 106 H N 0.397 119.511 119.070 0.074 0.000 2.547 106 H HA 0.115 4.671 4.556 0.000 0.000 0.266 106 H C 1.583 176.920 175.328 0.014 0.000 0.988 106 H CA 1.179 57.250 56.048 0.038 0.000 1.147 106 H CB 0.741 30.526 29.762 0.038 0.000 1.365 106 H HN 0.323 nan 8.280 nan 0.000 0.589 107 V N -2.862 117.088 119.914 0.061 0.000 3.276 107 V HA 0.290 4.410 4.120 0.000 0.000 0.319 107 V C 0.302 176.363 176.094 -0.055 0.000 1.476 107 V CA -0.425 61.872 62.300 -0.006 0.000 1.097 107 V CB 0.104 31.896 31.823 -0.051 0.000 0.988 107 V HN 0.042 nan 8.190 nan 0.000 0.473 108 M N 3.121 122.702 119.600 -0.032 0.000 2.157 108 M HA 0.613 5.093 4.480 0.000 0.000 0.354 108 M C 0.533 176.817 176.300 -0.026 0.000 1.170 108 M CA -0.091 55.185 55.300 -0.039 0.000 1.060 108 M CB 1.607 34.205 32.600 -0.003 0.000 1.615 108 M HN 0.590 nan 8.290 nan 0.000 0.460 109 S N 2.737 118.417 115.700 -0.033 0.000 2.600 109 S HA 0.123 4.593 4.470 0.000 0.000 0.265 109 S C 0.429 175.020 174.600 -0.015 0.000 1.325 109 S CA -0.259 57.928 58.200 -0.023 0.000 1.002 109 S CB 0.827 64.011 63.200 -0.027 0.000 0.921 109 S HN 0.798 nan 8.310 nan 0.000 0.554 110 D N 0.973 121.366 120.400 -0.011 0.000 2.178 110 D HA 0.005 4.645 4.640 0.000 0.000 0.202 110 D C 1.835 178.130 176.300 -0.007 0.000 0.974 110 D CA 1.372 55.367 54.000 -0.008 0.000 0.841 110 D CB -0.235 40.561 40.800 -0.006 0.000 0.953 110 D HN 0.725 nan 8.370 nan 0.000 0.478 111 E N -0.025 120.169 120.200 -0.010 0.000 2.007 111 E HA -0.120 4.230 4.350 0.000 0.000 0.194 111 E C 2.299 178.894 176.600 -0.008 0.000 0.999 111 E CA 0.601 56.995 56.400 -0.009 0.000 0.811 111 E CB -0.502 29.191 29.700 -0.012 0.000 0.762 111 E HN -0.005 nan 8.360 nan 0.000 0.450 112 V N 1.414 121.320 119.914 -0.013 0.000 2.278 112 V HA -0.365 3.755 4.120 0.000 0.000 0.251 112 V C 2.144 178.238 176.094 -0.001 0.000 1.062 112 V CA 2.207 64.500 62.300 -0.011 0.000 1.038 112 V CB -0.517 31.293 31.823 -0.022 0.000 0.646 112 V HN 0.307 nan 8.190 nan 0.000 0.447 113 E N -0.510 119.690 120.200 -0.001 0.000 2.049 113 E HA -0.281 4.069 4.350 0.000 0.000 0.198 113 E C 2.493 179.095 176.600 0.004 0.000 1.007 113 E CA 1.711 58.113 56.400 0.003 0.000 0.809 113 E CB -0.229 29.470 29.700 -0.001 0.000 0.749 113 E HN 0.543 nan 8.360 nan 0.000 0.450 114 R N 0.291 120.791 120.500 0.001 0.000 2.091 114 R HA -0.106 4.234 4.340 0.000 0.000 0.238 114 R C 2.465 178.767 176.300 0.004 0.000 1.136 114 R CA 1.026 57.128 56.100 0.002 0.000 0.959 114 R CB -0.189 30.112 30.300 0.001 0.000 0.856 114 R HN 0.097 nan 8.270 nan 0.000 0.437 115 R N 0.738 121.240 120.500 0.003 0.000 2.091 115 R HA -0.129 4.211 4.340 0.000 0.000 0.238 115 R C 2.394 178.699 176.300 0.009 0.000 1.136 115 R CA 1.204 57.307 56.100 0.004 0.000 0.959 115 R CB -0.658 29.643 30.300 0.002 0.000 0.856 115 R HN 0.298 nan 8.270 nan 0.000 0.437 116 L N 0.468 121.698 121.223 0.011 0.000 2.012 116 L HA -0.205 4.135 4.340 0.000 0.000 0.210 116 L C 2.567 179.445 176.870 0.013 0.000 1.073 116 L CA 1.289 56.138 54.840 0.016 0.000 0.748 116 L CB -0.690 41.381 42.059 0.020 0.000 0.891 116 L HN -0.005 nan 8.230 nan 0.000 0.431 117 V N -0.198 119.723 119.914 0.010 0.000 2.317 117 V HA -0.336 3.784 4.120 0.000 0.000 0.251 117 V C 2.623 178.723 176.094 0.010 0.000 1.065 117 V CA 1.764 64.069 62.300 0.010 0.000 1.049 117 V CB -0.697 31.131 31.823 0.008 0.000 0.651 117 V HN 0.425 nan 8.190 nan 0.000 0.450 118 K N 0.172 120.577 120.400 0.009 0.000 1.984 118 K HA -0.081 4.239 4.320 0.000 0.000 0.209 118 K C 2.148 178.754 176.600 0.010 0.000 1.046 118 K CA 1.504 57.796 56.287 0.008 0.000 0.934 118 K CB -0.905 31.599 32.500 0.007 0.000 0.717 118 K HN 0.463 nan 8.250 nan 0.000 0.438 119 V N 1.957 121.877 119.914 0.011 0.000 2.688 119 V HA -0.143 3.977 4.120 0.000 0.000 0.256 119 V C 1.610 177.712 176.094 0.014 0.000 1.084 119 V CA 0.964 63.272 62.300 0.013 0.000 1.103 119 V CB -0.616 31.216 31.823 0.015 0.000 0.688 119 V HN 0.131 nan 8.190 nan 0.000 0.480 120 L N -0.089 121.143 121.223 0.014 0.000 2.357 120 L HA 0.452 4.792 4.340 0.000 0.000 0.273 120 L C 1.363 178.241 176.870 0.013 0.000 1.080 120 L CA 0.050 54.899 54.840 0.014 0.000 0.803 120 L CB 0.978 43.046 42.059 0.015 0.000 1.174 120 L HN 0.169 nan 8.230 nan 0.000 0.443 121 K N 2.769 123.177 120.400 0.013 0.000 1.986 121 K HA -0.092 4.228 4.320 0.000 0.000 0.216 121 K C 0.466 177.073 176.600 0.012 0.000 1.012 121 K CA 1.445 57.739 56.287 0.012 0.000 1.025 121 K CB -0.664 31.843 32.500 0.011 0.000 0.975 121 K HN 0.869 nan 8.250 nan 0.000 0.453 122 D N -0.082 120.326 120.400 0.014 0.000 2.283 122 D HA 0.257 4.897 4.640 0.000 0.000 0.248 122 D C 0.267 176.578 176.300 0.017 0.000 1.072 122 D CA 0.192 54.200 54.000 0.015 0.000 0.929 122 D CB 1.720 42.529 40.800 0.015 0.000 1.182 122 D HN 0.521 nan 8.370 nan 0.000 0.433 123 V N -0.518 119.406 119.914 0.017 0.000 2.909 123 V HA 0.172 4.292 4.120 0.000 0.000 0.362 123 V C 1.258 177.365 176.094 0.022 0.000 1.356 123 V CA -0.452 61.859 62.300 0.019 0.000 1.195 123 V CB -0.161 31.671 31.823 0.015 0.000 1.256 123 V HN 0.463 nan 8.190 nan 0.000 0.567 124 S N 1.953 117.667 115.700 0.024 0.000 2.343 124 S HA 0.080 4.550 4.470 0.000 0.000 0.219 124 S C 1.011 175.632 174.600 0.034 0.000 1.033 124 S CA 1.583 59.799 58.200 0.027 0.000 1.014 124 S CB -0.048 63.167 63.200 0.024 0.000 0.915 124 S HN 0.887 nan 8.310 nan 0.000 0.435 125 R N 0.291 120.814 120.500 0.039 0.000 2.888 125 R HA 0.632 4.972 4.340 0.000 0.000 0.264 125 R C -0.451 175.886 176.300 0.061 0.000 1.045 125 R CA -0.721 55.410 56.100 0.052 0.000 0.962 125 R CB 1.116 31.450 30.300 0.057 0.000 1.210 125 R HN 0.221 nan 8.270 nan 0.000 0.479 126 S N -0.014 115.733 115.700 0.079 0.000 2.624 126 S HA 0.206 4.676 4.470 0.000 0.000 0.263 126 S C -1.750 172.958 174.600 0.179 0.000 1.287 126 S CA -1.038 57.217 58.200 0.091 0.000 0.990 126 S CB 0.877 64.113 63.200 0.060 0.000 0.950 126 S HN 0.413 nan 8.310 nan 0.000 0.561 127 P HA -0.035 nan 4.420 nan 0.000 0.220 127 P C 0.213 177.764 177.300 0.419 0.000 1.144 127 P CA 1.122 64.425 63.100 0.339 0.000 0.800 127 P CB -0.126 31.832 31.700 0.432 0.000 0.772 128 F N -1.867 118.104 119.950 0.036 0.000 2.639 128 F HA 0.455 4.982 4.527 0.000 0.000 0.300 128 F C 1.805 177.613 175.800 0.013 0.000 1.109 128 F CA -0.374 57.647 58.000 0.035 0.000 1.335 128 F CB -0.910 38.117 39.000 0.045 0.000 1.014 128 F HN -0.006 nan 8.300 nan 0.000 0.537 129 G N 0.562 109.473 108.800 0.186 0.000 2.179 129 G HA2 -0.335 3.625 3.960 0.000 0.000 0.260 129 G HA3 -0.335 3.625 3.960 0.000 0.000 0.260 129 G C 0.132 175.087 174.900 0.092 0.000 0.977 129 G CA -0.120 45.040 45.100 0.100 0.000 0.641 129 G HN 0.459 nan 8.290 nan 0.000 0.533 130 N N 2.894 121.664 118.700 0.116 0.000 2.420 130 N HA 0.451 5.191 4.740 0.000 0.000 0.262 130 N C -2.342 173.216 175.510 0.079 0.000 1.144 130 N CA -1.087 52.017 53.050 0.090 0.000 0.952 130 N CB 1.234 39.775 38.487 0.090 0.000 1.081 130 N HN 0.167 nan 8.380 nan 0.000 0.480 131 P HA -0.027 nan 4.420 nan 0.000 0.263 131 P C -0.209 177.133 177.300 0.069 0.000 1.195 131 P CA 0.296 63.435 63.100 0.064 0.000 0.762 131 P CB 0.638 32.374 31.700 0.060 0.000 0.799 132 I N 6.062 126.663 120.570 0.052 0.000 2.505 132 I HA 0.091 4.261 4.170 0.000 0.000 0.287 132 I C -1.372 174.770 176.117 0.042 0.000 1.104 132 I CA -1.455 59.868 61.300 0.039 0.000 1.387 132 I CB 0.274 38.289 38.000 0.026 0.000 1.404 132 I HN 0.223 nan 8.210 nan 0.000 0.528 133 P HA 0.212 nan 4.420 nan 0.000 0.284 133 P C 0.456 177.771 177.300 0.025 0.000 1.292 133 P CA -0.223 62.909 63.100 0.055 0.000 0.800 133 P CB 0.832 32.594 31.700 0.104 0.000 1.188 134 G N 0.194 109.017 108.800 0.039 0.000 2.450 134 G HA2 -0.259 3.701 3.960 0.000 0.000 0.302 134 G HA3 -0.259 3.701 3.960 0.000 0.000 0.302 134 G C 0.660 175.568 174.900 0.014 0.000 0.957 134 G CA 0.479 45.594 45.100 0.025 0.000 1.005 134 G HN 0.494 nan 8.290 nan 0.000 0.514 135 L N -0.978 120.255 121.223 0.017 0.000 2.465 135 L HA 0.041 4.381 4.340 0.000 0.000 0.224 135 L C 2.278 179.155 176.870 0.012 0.000 1.145 135 L CA 0.834 55.682 54.840 0.013 0.000 0.834 135 L CB -0.079 41.989 42.059 0.015 0.000 0.944 135 L HN 0.197 nan 8.230 nan 0.000 0.451 136 D N -0.237 120.172 120.400 0.015 0.000 2.091 136 D HA -0.203 4.437 4.640 0.000 0.000 0.199 136 D C 1.991 178.297 176.300 0.011 0.000 0.980 136 D CA 0.869 54.877 54.000 0.014 0.000 0.831 136 D CB -0.083 40.727 40.800 0.017 0.000 0.987 136 D HN 0.199 nan 8.370 nan 0.000 0.460 137 E N 0.639 120.846 120.200 0.012 0.000 2.097 137 E HA -0.193 4.157 4.350 0.000 0.000 0.196 137 E C 2.152 178.755 176.600 0.006 0.000 1.000 137 E CA 0.569 56.975 56.400 0.009 0.000 0.804 137 E CB -0.233 29.473 29.700 0.009 0.000 0.740 137 E HN 0.116 nan 8.360 nan 0.000 0.454 138 L N 0.487 121.712 121.223 0.005 0.000 2.129 138 L HA -0.106 4.234 4.340 0.000 0.000 0.212 138 L C 1.179 178.051 176.870 0.004 0.000 1.087 138 L CA 2.145 56.986 54.840 0.002 0.000 0.757 138 L CB -0.588 41.473 42.059 0.002 0.000 0.896 138 L HN 0.360 nan 8.230 nan 0.000 0.434 139 G N -0.865 107.938 108.800 0.006 0.000 2.520 139 G HA2 -0.041 3.919 3.960 0.000 0.000 0.264 139 G HA3 -0.041 3.919 3.960 0.000 0.000 0.264 139 G C -0.203 174.700 174.900 0.006 0.000 1.140 139 G CA 0.135 45.238 45.100 0.006 0.000 1.012 139 G HN 0.852 nan 8.290 nan 0.000 0.511 148 P HA 0.727 nan 4.420 nan 0.000 0.299 148 P C 0.065 177.367 177.300 0.003 0.000 1.323 148 P CA -0.104 63.000 63.100 0.007 0.000 0.896 148 P CB 1.772 33.476 31.700 0.006 0.000 1.081 149 G N 0.434 109.234 108.800 0.001 0.000 2.437 149 G HA2 0.481 4.441 3.960 0.000 0.000 0.319 149 G HA3 0.481 4.441 3.960 0.000 0.000 0.319 149 G C -0.545 174.352 174.900 -0.004 0.000 1.158 149 G CA -0.524 44.574 45.100 -0.004 0.000 0.899 149 G HN 0.515 nan 8.290 nan 0.000 0.502 150 T N 0.890 115.441 114.554 -0.005 0.000 2.834 150 T HA 0.502 4.853 4.350 0.000 0.000 0.298 150 T C 1.079 175.777 174.700 -0.005 0.000 0.966 150 T CA -0.040 62.059 62.100 -0.002 0.000 1.141 150 T CB 0.424 69.291 68.868 -0.002 0.000 0.905 150 T HN 0.907 nan 8.240 nan 0.000 0.535 151 R N 2.413 122.916 120.500 0.005 0.000 2.697 151 R HA 0.192 4.532 4.340 0.000 0.000 0.265 151 R C 1.545 177.846 176.300 0.003 0.000 1.009 151 R CA -0.060 56.044 56.100 0.007 0.000 1.099 151 R CB -0.645 29.681 30.300 0.043 0.000 0.965 151 R HN 0.647 nan 8.270 nan 0.000 0.428 152 V N 1.997 121.906 119.914 -0.008 0.000 2.295 152 V HA -0.178 3.942 4.120 0.000 0.000 0.246 152 V C 2.533 178.635 176.094 0.014 0.000 1.049 152 V CA 2.117 64.412 62.300 -0.007 0.000 1.024 152 V CB -0.559 31.251 31.823 -0.023 0.000 0.648 152 V HN 0.875 nan 8.190 nan 0.000 0.447 153 I N 0.701 121.290 120.570 0.033 0.000 2.479 153 I HA -0.257 3.913 4.170 0.000 0.000 0.258 153 I C 1.642 177.775 176.117 0.026 0.000 1.165 153 I CA 1.853 63.177 61.300 0.040 0.000 1.422 153 I CB -0.485 37.555 38.000 0.067 0.000 1.087 153 I HN 0.371 nan 8.210 nan 0.000 0.441 154 D N 0.075 120.488 120.400 0.022 0.000 2.338 154 D HA 0.192 4.832 4.640 0.000 0.000 0.208 154 D C 2.103 178.408 176.300 0.009 0.000 0.997 154 D CA 1.050 55.058 54.000 0.014 0.000 0.880 154 D CB 0.030 40.839 40.800 0.014 0.000 0.980 154 D HN 0.462 nan 8.370 nan 0.000 0.509 155 A N 0.790 123.614 122.820 0.007 0.000 2.081 155 A HA 0.422 4.742 4.320 0.000 0.000 0.214 155 A C 1.409 178.996 177.584 0.006 0.000 1.158 155 A CA 0.435 52.474 52.037 0.005 0.000 0.724 155 A CB -0.168 18.832 19.000 0.000 0.000 0.826 155 A HN 0.176 nan 8.150 nan 0.000 0.463 156 A N 0.114 122.940 122.820 0.010 0.000 2.448 156 A HA 0.518 4.838 4.320 0.000 0.000 0.239 156 A C 0.621 178.212 177.584 0.011 0.000 1.080 156 A CA 0.863 52.907 52.037 0.013 0.000 0.779 156 A CB -0.111 18.900 19.000 0.019 0.000 1.026 156 A HN 0.640 nan 8.150 nan 0.000 0.499 157 T N -1.105 113.456 114.554 0.012 0.000 2.754 157 T HA 0.489 4.839 4.350 0.000 0.000 0.296 157 T C 1.088 175.796 174.700 0.013 0.000 1.205 157 T CA -0.042 62.064 62.100 0.010 0.000 1.009 157 T CB 0.964 69.837 68.868 0.008 0.000 1.368 157 T HN 0.572 nan 8.240 nan 0.000 0.509 158 S N 0.360 116.066 115.700 0.011 0.000 2.345 158 S HA 0.127 4.597 4.470 0.000 0.000 0.220 158 S C 1.509 176.116 174.600 0.012 0.000 1.031 158 S CA 1.200 59.407 58.200 0.012 0.000 0.996 158 S CB -0.800 62.406 63.200 0.010 0.000 0.882 158 S HN 1.053 nan 8.310 nan 0.000 0.445 159 M N 3.637 123.243 119.600 0.009 0.000 2.162 159 M HA 0.538 5.018 4.480 0.000 0.000 0.356 159 M C -2.535 173.770 176.300 0.009 0.000 1.303 159 M CA -2.377 52.928 55.300 0.008 0.000 1.116 159 M CB -0.733 31.871 32.600 0.006 0.000 1.632 159 M HN 0.088 nan 8.290 nan 0.000 0.469 160 P HA 0.683 nan 4.420 nan 0.000 0.272 160 P C -1.346 175.959 177.300 0.008 0.000 1.240 160 P CA -0.188 62.919 63.100 0.010 0.000 0.791 160 P CB 0.683 32.389 31.700 0.011 0.000 0.978 161 R N -1.042 119.463 120.500 0.008 0.000 2.629 161 R HA 0.481 4.822 4.340 0.000 0.000 0.266 161 R C -0.579 175.726 176.300 0.007 0.000 1.051 161 R CA -0.928 55.176 56.100 0.006 0.000 0.895 161 R CB 1.067 31.370 30.300 0.005 0.000 1.246 161 R HN 0.256 nan 8.270 nan 0.000 0.459 162 K N 1.110 121.514 120.400 0.007 0.000 2.237 162 K HA 0.615 4.935 4.320 0.000 0.000 0.270 162 K C -0.883 175.721 176.600 0.007 0.000 1.015 162 K CA -0.504 55.789 56.287 0.010 0.000 0.949 162 K CB 1.183 33.689 32.500 0.010 0.000 0.976 162 K HN 0.432 nan 8.250 nan 0.000 0.472 163 V N 2.790 122.709 119.914 0.008 0.000 3.236 163 V HA 0.347 4.467 4.120 0.000 0.000 0.287 163 V C -1.906 174.185 176.094 -0.004 0.000 1.491 163 V CA -0.958 61.342 62.300 0.000 0.000 1.037 163 V CB 2.073 33.894 31.823 -0.003 0.000 1.160 163 V HN 0.910 nan 8.190 nan 0.000 0.453 164 R N 3.401 123.894 120.500 -0.011 0.000 2.265 164 R HA 0.607 4.947 4.340 0.000 0.000 0.319 164 R C -0.648 175.630 176.300 -0.036 0.000 1.006 164 R CA -0.612 55.476 56.100 -0.021 0.000 0.880 164 R CB 1.145 31.435 30.300 -0.017 0.000 1.077 164 R HN 0.701 nan 8.270 nan 0.000 0.454 165 I N 5.670 126.205 120.570 -0.057 0.000 2.662 165 I HA -0.123 4.047 4.170 0.000 0.000 0.285 165 I C 1.031 177.112 176.117 -0.060 0.000 1.161 165 I CA 0.602 61.857 61.300 -0.075 0.000 1.415 165 I CB 1.492 39.424 38.000 -0.113 0.000 1.385 165 I HN 0.620 nan 8.210 nan 0.000 0.552 166 V N 2.737 122.622 119.914 -0.049 0.000 3.151 166 V HA 0.335 4.455 4.120 0.000 0.000 0.241 166 V C 0.493 176.575 176.094 -0.020 0.000 1.173 166 V CA 0.055 62.337 62.300 -0.029 0.000 1.154 166 V CB -0.360 31.451 31.823 -0.018 0.000 0.898 166 V HN 0.711 nan 8.190 nan 0.000 0.473 167 Q N -0.287 119.494 119.800 -0.031 0.000 2.340 167 Q HA 0.677 5.017 4.340 0.000 0.000 0.276 167 Q C -2.088 173.888 176.000 -0.040 0.000 1.048 167 Q CA -0.562 55.235 55.803 -0.010 0.000 0.832 167 Q CB 3.234 31.972 28.738 0.001 0.000 1.373 167 Q HN 0.513 nan 8.270 nan 0.000 0.409 168 I N 2.607 123.186 120.570 0.015 0.000 2.439 168 I HA 0.290 4.460 4.170 0.000 0.000 0.283 168 I C -0.427 175.723 176.117 0.056 0.000 1.023 168 I CA -0.484 60.810 61.300 -0.011 0.000 1.100 168 I CB 1.745 39.792 38.000 0.078 0.000 1.238 168 I HN 0.524 nan 8.210 nan 0.000 0.445 169 N N 4.911 123.605 118.700 -0.010 0.000 2.453 169 N HA 0.011 4.751 4.740 0.000 0.000 0.253 169 N C 0.848 176.337 175.510 -0.036 0.000 1.252 169 N CA -0.414 52.630 53.050 -0.010 0.000 0.917 169 N CB 0.891 39.348 38.487 -0.051 0.000 1.117 169 N HN 0.528 nan 8.380 nan 0.000 0.442 170 E N 0.985 121.146 120.200 -0.066 0.000 2.209 170 E HA -0.171 4.179 4.350 0.000 0.000 0.196 170 E C 1.514 177.977 176.600 -0.227 0.000 0.993 170 E CA 0.677 56.980 56.400 -0.162 0.000 0.819 170 E CB -0.056 29.593 29.700 -0.086 0.000 0.745 170 E HN 0.576 nan 8.360 nan 0.000 0.477 171 I N 0.041 120.543 120.570 -0.114 0.000 2.546 171 I HA -0.181 3.989 4.170 0.000 0.000 0.255 171 I C 1.903 177.944 176.117 -0.126 0.000 1.163 171 I CA 0.692 61.930 61.300 -0.105 0.000 1.457 171 I CB -0.526 37.451 38.000 -0.038 0.000 1.092 171 I HN -0.022 nan 8.210 nan 0.000 0.434 172 F N 1.714 121.526 119.950 -0.231 0.000 2.163 172 F HA -0.194 4.333 4.527 0.000 0.000 0.297 172 F C 2.505 178.071 175.800 -0.391 0.000 1.094 172 F CA 1.292 59.168 58.000 -0.206 0.000 1.290 172 F CB -0.182 38.740 39.000 -0.129 0.000 1.017 172 F HN 0.107 nan 8.300 nan 0.000 0.483 173 Q N -0.413 119.120 119.800 -0.446 0.000 2.308 173 Q HA -0.185 4.155 4.340 0.000 0.000 0.209 173 Q C 2.029 177.548 176.000 -0.801 0.000 0.985 173 Q CA 1.662 56.800 55.803 -1.108 0.000 0.881 173 Q CB -0.334 27.741 28.738 -1.105 0.000 0.917 173 Q HN 0.371 nan 8.270 nan 0.000 0.443 174 V N 0.266 119.867 119.914 -0.521 0.000 2.725 174 V HA -0.067 4.053 4.120 0.000 0.000 0.247 174 V C 0.738 176.721 176.094 -0.185 0.000 1.058 174 V CA 0.593 62.728 62.300 -0.275 0.000 1.080 174 V CB -0.077 31.638 31.823 -0.181 0.000 0.713 174 V HN 0.191 nan 8.190 nan 0.000 0.465 175 E N 1.706 121.740 120.200 -0.276 0.000 1.909 175 E HA 0.035 4.385 4.350 0.000 0.000 0.253 175 E C 1.303 177.817 176.600 -0.143 0.000 1.268 175 E CA 0.198 56.440 56.400 -0.264 0.000 0.999 175 E CB 0.178 29.578 29.700 -0.500 0.000 1.072 175 E HN 0.428 nan 8.360 nan 0.000 0.428 176 T N 2.023 116.558 114.554 -0.031 0.000 2.486 176 T HA -0.258 4.092 4.350 0.000 0.000 0.257 176 T C 1.478 176.202 174.700 0.040 0.000 1.175 176 T CA 1.707 63.842 62.100 0.058 0.000 1.207 176 T CB -0.228 68.667 68.868 0.046 0.000 0.864 176 T HN 0.609 nan 8.240 nan 0.000 0.405 177 D N 0.249 120.651 120.400 0.002 0.000 2.191 177 D HA -0.231 4.409 4.640 0.000 0.000 0.195 177 D C 2.130 178.429 176.300 -0.002 0.000 1.003 177 D CA 1.811 55.810 54.000 -0.001 0.000 0.867 177 D CB -0.141 40.653 40.800 -0.010 0.000 0.926 177 D HN 0.326 nan 8.370 nan 0.000 0.450 178 Q N -1.007 118.764 119.800 -0.048 0.000 2.096 178 Q HA -0.058 4.282 4.340 0.000 0.000 0.197 178 Q C 1.867 177.896 176.000 0.049 0.000 0.964 178 Q CA 0.931 56.687 55.803 -0.078 0.000 0.838 178 Q CB -0.514 28.033 28.738 -0.318 0.000 0.906 178 Q HN 0.335 nan 8.270 nan 0.000 0.444 179 F N 0.391 120.250 119.950 -0.152 0.000 2.118 179 F HA -0.073 4.454 4.527 0.000 0.000 0.293 179 F C 2.269 178.134 175.800 0.109 0.000 1.102 179 F CA 2.021 60.074 58.000 0.089 0.000 1.247 179 F CB -1.116 37.904 39.000 0.034 0.000 1.017 179 F HN 0.242 nan 8.300 nan 0.000 0.475 180 T N -1.296 113.237 114.554 -0.034 0.000 2.699 180 T HA -0.291 4.059 4.350 0.000 0.000 0.268 180 T C 1.954 176.589 174.700 -0.109 0.000 1.036 180 T CA 1.782 63.794 62.100 -0.147 0.000 1.147 180 T CB -0.838 68.006 68.868 -0.041 0.000 0.862 180 T HN 0.458 nan 8.240 nan 0.000 0.446 181 Q N 0.452 120.240 119.800 -0.021 0.000 2.014 181 Q HA -0.093 4.247 4.340 0.000 0.000 0.207 181 Q C 2.460 178.461 176.000 0.002 0.000 0.993 181 Q CA 2.053 57.859 55.803 0.005 0.000 0.850 181 Q CB -0.400 28.366 28.738 0.047 0.000 0.916 181 Q HN 0.677 nan 8.270 nan 0.000 0.417 182 L N 0.220 121.472 121.223 0.048 0.000 1.994 182 L HA -0.195 4.145 4.340 0.000 0.000 0.208 182 L C 2.224 179.039 176.870 -0.090 0.000 1.071 182 L CA 1.255 56.111 54.840 0.028 0.000 0.745 182 L CB -0.378 41.761 42.059 0.132 0.000 0.892 182 L HN 0.244 nan 8.230 nan 0.000 0.431 183 L N -0.008 121.079 121.223 -0.226 0.000 2.189 183 L HA -0.256 4.084 4.340 0.000 0.000 0.214 183 L C 2.031 178.796 176.870 -0.176 0.000 1.097 183 L CA 1.457 56.109 54.840 -0.314 0.000 0.764 183 L CB -0.797 40.931 42.059 -0.551 0.000 0.900 183 L HN 0.464 nan 8.230 nan 0.000 0.436 184 D N -0.144 120.186 120.400 -0.117 0.000 2.183 184 D HA -0.039 4.601 4.640 0.000 0.000 0.205 184 D C 2.090 178.375 176.300 -0.025 0.000 0.962 184 D CA 1.103 55.064 54.000 -0.065 0.000 0.849 184 D CB 0.051 40.822 40.800 -0.048 0.000 0.978 184 D HN 0.213 nan 8.370 nan 0.000 0.488 185 A N 0.561 123.376 122.820 -0.009 0.000 2.259 185 A HA -0.133 4.187 4.320 0.000 0.000 0.212 185 A C 0.317 177.963 177.584 0.103 0.000 1.178 185 A CA 0.786 52.849 52.037 0.042 0.000 0.734 185 A CB -0.275 18.757 19.000 0.054 0.000 0.774 185 A HN 0.069 nan 8.150 nan 0.000 0.481 186 D N -1.375 119.042 120.400 0.027 0.000 2.907 186 D HA -0.133 4.507 4.640 0.000 0.000 0.226 186 D C -0.256 175.989 176.300 -0.091 0.000 1.141 186 D CA 0.841 54.855 54.000 0.023 0.000 0.779 186 D CB -1.466 39.408 40.800 0.123 0.000 1.095 186 D HN 0.581 nan 8.370 nan 0.000 0.430 187 I N 0.097 120.561 120.570 -0.175 0.000 2.395 187 I HA 0.351 4.521 4.170 0.000 0.000 0.289 187 I C 0.929 176.878 176.117 -0.279 0.000 1.023 187 I CA -0.088 61.009 61.300 -0.339 0.000 1.350 187 I CB 1.364 39.237 38.000 -0.212 0.000 1.409 187 I HN -0.112 nan 8.210 nan 0.000 0.507 188 R N 3.330 123.646 120.500 -0.306 0.000 2.817 188 R HA 0.536 4.876 4.340 0.000 0.000 0.268 188 R C -1.350 174.823 176.300 -0.212 0.000 1.027 188 R CA -0.652 55.303 56.100 -0.242 0.000 0.928 188 R CB 2.100 32.278 30.300 -0.203 0.000 1.228 188 R HN 0.382 nan 8.270 nan 0.000 0.469 189 V N 2.560 122.365 119.914 -0.181 0.000 2.540 189 V HA 0.308 4.428 4.120 0.000 0.000 0.297 189 V C 1.310 177.341 176.094 -0.105 0.000 1.024 189 V CA 1.371 63.595 62.300 -0.126 0.000 1.105 189 V CB 0.448 32.218 31.823 -0.089 0.000 0.938 189 V HN 1.057 nan 8.190 nan 0.000 0.482 190 G N 3.292 112.038 108.800 -0.091 0.000 2.253 190 G HA2 -0.216 3.744 3.960 0.000 0.000 0.209 190 G HA3 -0.216 3.744 3.960 0.000 0.000 0.209 190 G C 0.379 175.234 174.900 -0.075 0.000 0.997 190 G CA 0.022 45.081 45.100 -0.068 0.000 0.640 190 G HN 0.753 nan 8.290 nan 0.000 0.496 191 S N 0.584 116.201 115.700 -0.139 0.000 2.573 191 S HA 0.417 4.887 4.470 0.000 0.000 0.277 191 S C 0.163 174.731 174.600 -0.055 0.000 1.346 191 S CA 0.224 58.316 58.200 -0.179 0.000 1.034 191 S CB 1.448 64.360 63.200 -0.480 0.000 0.879 191 S HN 0.409 nan 8.310 nan 0.000 0.528 192 E N 1.640 121.878 120.200 0.063 0.000 2.081 192 E HA 0.466 4.817 4.350 0.000 0.000 0.281 192 E C -1.015 175.669 176.600 0.140 0.000 0.986 192 E CA -0.158 56.288 56.400 0.077 0.000 0.796 192 E CB 0.702 30.448 29.700 0.077 0.000 1.085 192 E HN 0.297 nan 8.360 nan 0.000 0.398 193 V N 3.138 123.095 119.914 0.071 0.000 3.046 193 V HA 0.428 4.548 4.120 0.000 0.000 0.316 193 V C -0.050 176.068 176.094 0.040 0.000 1.104 193 V CA -0.922 61.424 62.300 0.077 0.000 1.006 193 V CB 2.175 34.017 31.823 0.031 0.000 1.058 193 V HN 0.573 nan 8.190 nan 0.000 0.440 194 E N 2.072 122.294 120.200 0.037 0.000 2.191 194 E HA 0.654 5.004 4.350 0.000 0.000 0.274 194 E C -1.525 175.086 176.600 0.019 0.000 0.948 194 E CA -0.536 55.877 56.400 0.022 0.000 0.802 194 E CB 2.405 32.115 29.700 0.017 0.000 1.137 194 E HN 0.598 nan 8.360 nan 0.000 0.397 195 I N -0.687 119.892 120.570 0.015 0.000 2.607 195 I HA 0.493 4.663 4.170 0.000 0.000 0.290 195 I C -0.793 175.335 176.117 0.019 0.000 1.129 195 I CA -0.957 60.353 61.300 0.017 0.000 1.042 195 I CB 1.651 39.658 38.000 0.012 0.000 1.242 195 I HN 0.112 nan 8.210 nan 0.000 0.421 196 V N 1.068 120.997 119.914 0.025 0.000 3.078 196 V HA 0.618 4.738 4.120 0.000 0.000 0.311 196 V C -1.077 175.038 176.094 0.036 0.000 1.138 196 V CA -0.464 61.852 62.300 0.026 0.000 1.007 196 V CB 2.104 33.942 31.823 0.025 0.000 1.045 196 V HN 0.797 nan 8.190 nan 0.000 0.432 197 D N 1.914 122.333 120.400 0.032 0.000 2.772 197 D HA 0.250 4.890 4.640 0.000 0.000 0.273 197 D C -0.113 176.212 176.300 0.041 0.000 1.233 197 D CA -0.429 53.593 54.000 0.037 0.000 0.984 197 D CB 0.214 41.028 40.800 0.022 0.000 1.000 197 D HN 0.308 nan 8.370 nan 0.000 0.514 198 R N 0.969 121.502 120.500 0.054 0.000 2.248 198 R HA 0.240 4.580 4.340 0.000 0.000 0.328 198 R C 0.080 176.425 176.300 0.076 0.000 1.067 198 R CA 0.288 56.419 56.100 0.053 0.000 0.924 198 R CB -0.326 30.000 30.300 0.045 0.000 1.013 198 R HN 0.528 nan 8.270 nan 0.000 0.454 199 D N 2.094 122.530 120.400 0.061 0.000 3.091 199 D HA -0.125 4.515 4.640 0.000 0.000 0.215 199 D C 1.157 177.534 176.300 0.129 0.000 1.214 199 D CA 1.698 55.742 54.000 0.073 0.000 0.870 199 D CB -1.322 39.517 40.800 0.065 0.000 0.874 199 D HN 0.835 nan 8.370 nan 0.000 0.393 200 G N 0.848 109.692 108.800 0.072 0.000 2.900 200 G HA2 -0.251 3.709 3.960 0.000 0.000 0.223 200 G HA3 -0.251 3.709 3.960 0.000 0.000 0.223 200 G C 0.431 175.268 174.900 -0.105 0.000 1.293 200 G CA 0.757 45.858 45.100 0.000 0.000 0.792 200 G HN 1.513 nan 8.290 nan 0.000 0.527 201 H N 0.125 119.208 119.070 0.021 0.000 2.525 201 H HA 0.669 5.225 4.556 0.000 0.000 0.340 201 H C -0.100 175.245 175.328 0.028 0.000 1.168 201 H CA -0.561 55.504 56.048 0.028 0.000 1.247 201 H CB 1.898 31.678 29.762 0.030 0.000 1.568 201 H HN 0.233 nan 8.280 nan 0.000 0.536 202 I N 1.644 122.307 120.570 0.155 0.000 2.437 202 I HA 0.177 4.347 4.170 0.000 0.000 0.298 202 I C -0.109 176.069 176.117 0.101 0.000 0.984 202 I CA -0.197 61.161 61.300 0.098 0.000 1.214 202 I CB 1.610 39.653 38.000 0.072 0.000 1.365 202 I HN 0.601 nan 8.210 nan 0.000 0.469 203 T N 5.140 119.737 114.554 0.071 0.000 2.900 203 T HA 0.706 5.056 4.350 0.000 0.000 0.303 203 T C -0.659 174.067 174.700 0.043 0.000 1.142 203 T CA -0.854 61.282 62.100 0.060 0.000 1.007 203 T CB 1.875 70.772 68.868 0.050 0.000 1.156 203 T HN 0.248 nan 8.240 nan 0.000 0.490 204 L N 0.932 122.180 121.223 0.041 0.000 2.319 204 L HA 0.877 5.217 4.340 0.000 0.000 0.267 204 L C -0.331 176.563 176.870 0.039 0.000 1.011 204 L CA -0.973 53.887 54.840 0.032 0.000 0.818 204 L CB 2.242 44.312 42.059 0.018 0.000 1.316 204 L HN 0.817 nan 8.230 nan 0.000 0.432 205 S N -1.479 114.248 115.700 0.046 0.000 2.720 205 S HA 0.351 4.821 4.470 0.000 0.000 0.278 205 S C -0.209 174.441 174.600 0.084 0.000 1.172 205 S CA -0.699 57.530 58.200 0.048 0.000 1.019 205 S CB 1.162 64.376 63.200 0.023 0.000 1.049 205 S HN 0.785 nan 8.310 nan 0.000 0.483 206 H N 3.095 122.154 119.070 -0.019 0.000 2.332 206 H HA 0.279 4.835 4.556 0.000 0.000 0.316 206 H C -0.262 175.053 175.328 -0.022 0.000 1.069 206 H CA 0.180 56.214 56.048 -0.024 0.000 1.484 206 H CB 0.415 30.157 29.762 -0.033 0.000 1.496 206 H HN 0.428 nan 8.280 nan 0.000 0.623 207 N N 0.647 119.258 118.700 -0.148 0.000 3.271 207 N HA 0.131 4.872 4.740 0.000 0.000 0.303 207 N C 0.547 176.003 175.510 -0.090 0.000 1.415 207 N CA 0.711 53.642 53.050 -0.199 0.000 1.159 207 N CB 0.663 39.065 38.487 -0.141 0.000 1.432 207 N HN 0.724 nan 8.380 nan 0.000 0.521 208 G N 0.437 109.191 108.800 -0.076 0.000 2.270 208 G HA2 -0.358 3.602 3.960 0.000 0.000 0.268 208 G HA3 -0.358 3.602 3.960 0.000 0.000 0.268 208 G C 0.545 175.432 174.900 -0.020 0.000 0.982 208 G CA 0.679 45.754 45.100 -0.042 0.000 0.628 208 G HN 0.405 nan 8.290 nan 0.000 0.544 209 K N 1.509 121.901 120.400 -0.012 0.000 2.218 209 K HA 0.502 4.822 4.320 0.000 0.000 0.276 209 K C -0.439 176.171 176.600 0.016 0.000 1.022 209 K CA -0.193 56.096 56.287 0.004 0.000 0.946 209 K CB 0.582 33.090 32.500 0.013 0.000 1.000 209 K HN 0.184 nan 8.250 nan 0.000 0.468 210 D N 1.732 122.142 120.400 0.016 0.000 2.362 210 D HA 0.323 4.963 4.640 0.000 0.000 0.247 210 D C -1.064 175.254 176.300 0.029 0.000 1.050 210 D CA -0.432 53.582 54.000 0.022 0.000 0.839 210 D CB 2.001 42.809 40.800 0.015 0.000 1.283 210 D HN 0.058 nan 8.370 nan 0.000 0.477 211 V N 1.817 121.756 119.914 0.042 0.000 2.443 211 V HA 0.160 4.281 4.120 0.000 0.000 0.293 211 V C -0.056 176.080 176.094 0.070 0.000 1.021 211 V CA -0.718 61.617 62.300 0.059 0.000 0.848 211 V CB 1.968 33.838 31.823 0.078 0.000 0.998 211 V HN 0.432 nan 8.190 nan 0.000 0.424 212 E N 4.996 125.234 120.200 0.063 0.000 2.089 212 E HA 0.399 4.749 4.350 0.000 0.000 0.284 212 E C -0.712 175.956 176.600 0.112 0.000 1.023 212 E CA -0.468 55.974 56.400 0.070 0.000 0.819 212 E CB 0.852 30.563 29.700 0.018 0.000 1.076 212 E HN 0.585 nan 8.360 nan 0.000 0.396 213 L N 5.531 126.843 121.223 0.148 0.000 2.455 213 L HA 0.117 4.457 4.340 0.000 0.000 0.272 213 L C 0.271 177.255 176.870 0.190 0.000 1.174 213 L CA -0.261 54.697 54.840 0.196 0.000 0.869 213 L CB 0.324 42.498 42.059 0.191 0.000 1.130 213 L HN 0.471 nan 8.230 nan 0.000 0.474 214 L N 3.353 124.679 121.223 0.171 0.000 2.490 214 L HA -0.005 4.335 4.340 0.000 0.000 0.274 214 L C 1.355 178.315 176.870 0.151 0.000 1.201 214 L CA -0.415 54.514 54.840 0.148 0.000 0.869 214 L CB 0.194 42.306 42.059 0.088 0.000 1.123 214 L HN 0.622 nan 8.230 nan 0.000 0.484 215 D N 1.659 122.135 120.400 0.127 0.000 2.149 215 D HA -0.217 4.423 4.640 0.000 0.000 0.194 215 D C 1.370 177.727 176.300 0.095 0.000 1.001 215 D CA 1.878 55.915 54.000 0.062 0.000 0.849 215 D CB -0.007 40.781 40.800 -0.019 0.000 0.939 215 D HN 0.635 nan 8.370 nan 0.000 0.449 216 D N 0.257 120.718 120.400 0.101 0.000 2.218 216 D HA -0.114 4.526 4.640 0.000 0.000 0.204 216 D C 2.016 178.481 176.300 0.275 0.000 0.976 216 D CA 0.350 54.431 54.000 0.135 0.000 0.853 216 D CB -0.080 40.773 40.800 0.089 0.000 0.939 216 D HN 0.253 nan 8.370 nan 0.000 0.481 217 L N 0.462 121.818 121.223 0.222 0.000 2.477 217 L HA 0.219 4.559 4.340 0.000 0.000 0.220 217 L C 2.443 179.436 176.870 0.205 0.000 1.106 217 L CA 0.348 55.332 54.840 0.239 0.000 0.851 217 L CB -1.134 41.104 42.059 0.299 0.000 0.994 217 L HN -0.066 nan 8.230 nan 0.000 0.462 218 A N 0.621 123.559 122.820 0.196 0.000 1.997 218 A HA -0.268 4.053 4.320 0.000 0.000 0.221 218 A C 2.135 179.786 177.584 0.113 0.000 1.172 218 A CA 2.102 54.218 52.037 0.132 0.000 0.645 218 A CB -0.909 18.156 19.000 0.109 0.000 0.813 218 A HN 0.684 nan 8.150 nan 0.000 0.454 219 H N -0.517 118.580 119.070 0.045 0.000 2.502 219 H HA -0.034 4.522 4.556 0.000 0.000 0.283 219 H C 1.503 176.847 175.328 0.027 0.000 1.015 219 H CA 1.695 57.758 56.048 0.026 0.000 1.298 219 H CB -1.082 28.692 29.762 0.019 0.000 1.411 219 H HN 0.489 nan 8.280 nan 0.000 0.556 220 T N -0.401 113.842 114.554 -0.519 0.000 3.361 220 T HA 0.257 4.607 4.350 0.000 0.000 0.251 220 T C 0.616 175.189 174.700 -0.211 0.000 1.131 220 T CA -0.249 61.609 62.100 -0.404 0.000 1.001 220 T CB -0.873 67.836 68.868 -0.265 0.000 1.003 220 T HN 0.303 nan 8.240 nan 0.000 0.558 221 I N 1.129 121.595 120.570 -0.172 0.000 2.503 221 I HA 0.474 4.644 4.170 0.000 0.000 0.282 221 I C 0.486 176.543 176.117 -0.100 0.000 1.059 221 I CA -1.188 60.005 61.300 -0.178 0.000 1.081 221 I CB 1.440 39.283 38.000 -0.261 0.000 1.210 221 I HN 0.155 nan 8.210 nan 0.000 0.450 222 R N 4.729 125.184 120.500 -0.075 0.000 2.490 222 R HA 0.699 5.039 4.340 0.000 0.000 0.278 222 R C -1.018 175.256 176.300 -0.044 0.000 1.069 222 R CA -0.042 56.032 56.100 -0.043 0.000 1.080 222 R CB 1.078 31.364 30.300 -0.024 0.000 1.030 222 R HN 0.497 nan 8.270 nan 0.000 0.491 223 I N -0.050 120.503 120.570 -0.030 0.000 2.892 223 I HA 0.482 4.652 4.170 0.000 0.000 0.306 223 I C 0.331 176.437 176.117 -0.017 0.000 1.078 223 I CA -1.563 59.721 61.300 -0.028 0.000 1.032 223 I CB 2.290 40.275 38.000 -0.025 0.000 1.229 223 I HN 0.960 nan 8.210 nan 0.000 0.435 224 E N 1.424 121.614 120.200 -0.017 0.000 2.754 224 E HA 0.423 4.773 4.350 0.000 0.000 0.224 224 E C -0.568 176.027 176.600 -0.008 0.000 0.851 224 E CA -0.287 56.107 56.400 -0.011 0.000 1.047 224 E CB 1.018 30.712 29.700 -0.011 0.000 1.584 224 E HN 0.377 nan 8.360 nan 0.000 0.429 225 E N 0.177 120.374 120.200 -0.005 0.000 3.029 225 E HA 0.246 4.596 4.350 0.000 0.000 0.196 225 E C -0.644 175.955 176.600 -0.002 0.000 0.973 225 E CA -0.270 56.129 56.400 -0.003 0.000 1.242 225 E CB -0.065 29.634 29.700 -0.002 0.000 1.056 225 E HN 0.510 nan 8.360 nan 0.000 0.469 226 L N 0.000 121.222 121.223 -0.002 0.000 2.949 226 L HA 0.000 4.340 4.340 0.000 0.000 0.249 226 L CA 0.000 54.840 54.840 -0.001 0.000 0.813 226 L CB 0.000 42.060 42.059 0.002 0.000 0.961 226 L HN 0.000 nan 8.230 nan 0.000 0.502