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 1rz7_1_L DATA FIRST_RESID 2 DATA SEQUENCE IQMTQSPSSV SASVGDRVTI TcRASQDIST WLAWYQQKPG KAPKLLIYAA DATA SEQUENCE STLQSGVPSR FSGSGSGTDF SLTINSLQPE DFATYYcQQA NSFXFTFGGG DATA SEQUENCE TKVEIKRTVA APSVFIFPPS DEQLKSGTAS VVcLLNNFYP REAKVQWKVD DATA SEQUENCE NALQSGNSQE SVTEQDSKDS TYSLSSTLTL SKADYEKHKL YAcEVTHQGL DATA SEQUENCE SSPVTKSFNR GE 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 I HA 0.000 nan 4.170 nan 0.000 0.288 2 I C 0.000 176.160 176.117 0.071 0.000 1.063 2 I CA 0.000 61.368 61.300 0.113 0.000 1.566 2 I CB 0.000 38.168 38.000 0.280 0.000 1.214 3 Q N 2.970 122.803 119.800 0.054 0.000 2.341 3 Q HA 0.592 4.933 4.340 0.001 0.000 0.268 3 Q C -1.193 174.837 176.000 0.049 0.000 1.013 3 Q CA -0.815 55.017 55.803 0.048 0.000 0.798 3 Q CB 1.454 30.221 28.738 0.049 0.000 1.253 3 Q HN 0.312 nan 8.270 nan 0.000 0.457 4 M N 2.948 122.576 119.600 0.047 0.000 2.129 4 M HA 0.361 4.841 4.480 0.001 0.000 0.348 4 M C -0.726 175.618 176.300 0.073 0.000 1.116 4 M CA -0.300 55.029 55.300 0.049 0.000 1.022 4 M CB 1.170 33.783 32.600 0.022 0.000 1.599 4 M HN 0.464 nan 8.290 nan 0.000 0.449 5 T N 3.779 118.383 114.554 0.082 0.000 2.779 5 T HA 0.533 4.884 4.350 0.001 0.000 0.280 5 T C -0.191 174.577 174.700 0.114 0.000 0.987 5 T CA -0.651 61.504 62.100 0.092 0.000 0.966 5 T CB 1.570 70.488 68.868 0.084 0.000 0.933 5 T HN 0.489 nan 8.240 nan 0.000 0.442 6 Q N 1.699 121.571 119.800 0.120 0.000 2.330 6 Q HA 0.684 5.025 4.340 0.001 0.000 0.269 6 Q C -0.995 175.079 176.000 0.123 0.000 1.022 6 Q CA -0.683 55.209 55.803 0.148 0.000 0.796 6 Q CB 2.061 30.899 28.738 0.166 0.000 1.271 6 Q HN 0.565 nan 8.270 nan 0.000 0.450 7 S N 2.408 118.184 115.700 0.126 0.000 2.536 7 S HA 0.575 5.045 4.470 0.001 0.000 0.271 7 S C -2.576 172.081 174.600 0.094 0.000 1.134 7 S CA -1.049 57.209 58.200 0.095 0.000 0.897 7 S CB 1.832 65.078 63.200 0.077 0.000 1.094 7 S HN 0.380 nan 8.310 nan 0.000 0.473 8 P HA 0.285 nan 4.420 nan 0.000 0.274 8 P C 0.529 177.872 177.300 0.073 0.000 1.246 8 P CA -0.347 62.792 63.100 0.065 0.000 0.795 8 P CB 0.551 32.284 31.700 0.055 0.000 1.006 9 S N -0.516 115.220 115.700 0.060 0.000 2.453 9 S HA 0.016 4.486 4.470 0.001 0.000 0.231 9 S C 0.738 175.374 174.600 0.060 0.000 1.005 9 S CA 0.948 59.181 58.200 0.056 0.000 0.949 9 S CB -0.291 62.934 63.200 0.042 0.000 0.774 9 S HN 0.506 nan 8.310 nan 0.000 0.510 10 S N -0.187 115.551 115.700 0.064 0.000 2.541 10 S HA 0.636 5.106 4.470 0.001 0.000 0.271 10 S C -1.264 173.390 174.600 0.090 0.000 1.133 10 S CA -0.343 57.907 58.200 0.082 0.000 0.876 10 S CB 1.748 64.987 63.200 0.065 0.000 1.105 10 S HN 0.658 nan 8.310 nan 0.000 0.470 11 V N 1.576 121.561 119.914 0.119 0.000 2.808 11 V HA 0.932 5.052 4.120 0.001 0.000 0.308 11 V C -0.447 175.746 176.094 0.165 0.000 1.099 11 V CA -0.637 61.733 62.300 0.115 0.000 0.920 11 V CB 1.422 33.295 31.823 0.084 0.000 1.014 11 V HN 1.022 nan 8.190 nan 0.000 0.425 12 S N 2.979 118.779 115.700 0.167 0.000 2.475 12 S HA 0.993 5.464 4.470 0.001 0.000 0.298 12 S C -0.121 174.591 174.600 0.187 0.000 1.119 12 S CA 0.020 58.350 58.200 0.218 0.000 1.085 12 S CB 1.508 64.865 63.200 0.262 0.000 1.028 12 S HN 2.327 nan 8.310 nan 0.000 0.489 13 A N 2.129 125.098 122.820 0.248 0.000 2.588 13 A HA 0.884 5.205 4.320 0.001 0.000 0.290 13 A C -0.559 177.197 177.584 0.286 0.000 1.136 13 A CA -0.882 51.278 52.037 0.204 0.000 0.681 13 A CB 1.290 20.367 19.000 0.130 0.000 1.282 13 A HN 0.804 nan 8.150 nan 0.000 0.421 14 S N -0.671 115.143 115.700 0.190 0.000 2.568 14 S HA 0.590 5.060 4.470 0.001 0.000 0.302 14 S C -0.198 174.501 174.600 0.166 0.000 1.082 14 S CA -0.559 57.764 58.200 0.204 0.000 1.009 14 S CB 1.661 64.913 63.200 0.088 0.000 1.069 14 S HN 0.812 nan 8.310 nan 0.000 0.500 15 V N 2.159 122.193 119.914 0.199 0.000 2.814 15 V HA 0.322 4.442 4.120 0.001 0.000 0.307 15 V C 1.565 177.669 176.094 0.016 0.000 1.089 15 V CA 1.849 64.199 62.300 0.082 0.000 1.212 15 V CB 0.089 31.977 31.823 0.108 0.000 0.912 15 V HN 1.325 nan 8.190 nan 0.000 0.497 16 G N 3.483 112.262 108.800 -0.036 0.000 2.268 16 G HA2 -0.204 3.756 3.960 0.001 0.000 0.240 16 G HA3 -0.204 3.756 3.960 0.001 0.000 0.240 16 G C 0.021 174.887 174.900 -0.057 0.000 1.010 16 G CA 0.139 45.214 45.100 -0.042 0.000 0.618 16 G HN 0.688 nan 8.290 nan 0.000 0.516 17 D N 0.255 120.623 120.400 -0.054 0.000 2.361 17 D HA 0.451 5.091 4.640 0.001 0.000 0.239 17 D C 0.849 177.086 176.300 -0.105 0.000 1.200 17 D CA -0.009 53.955 54.000 -0.059 0.000 0.915 17 D CB 0.484 41.264 40.800 -0.033 0.000 1.170 17 D HN 0.456 nan 8.370 nan 0.000 0.444 18 R N 0.978 121.419 120.500 -0.097 0.000 2.229 18 R HA 0.457 4.797 4.340 0.001 0.000 0.332 18 R C -1.514 174.709 176.300 -0.129 0.000 0.989 18 R CA -0.550 55.474 56.100 -0.127 0.000 0.842 18 R CB 0.478 30.718 30.300 -0.101 0.000 1.119 18 R HN 0.143 nan 8.270 nan 0.000 0.456 19 V N 3.546 123.351 119.914 -0.182 0.000 2.555 19 V HA 0.462 4.582 4.120 0.001 0.000 0.302 19 V C -0.293 175.678 176.094 -0.204 0.000 1.038 19 V CA -0.598 61.598 62.300 -0.174 0.000 0.887 19 V CB 2.176 33.878 31.823 -0.201 0.000 0.991 19 V HN 0.814 nan 8.190 nan 0.000 0.434 20 T N 5.805 120.266 114.554 -0.154 0.000 2.879 20 T HA 0.662 5.012 4.350 0.001 0.000 0.290 20 T C -0.505 174.123 174.700 -0.120 0.000 0.993 20 T CA -0.236 61.769 62.100 -0.158 0.000 0.975 20 T CB 1.133 69.936 68.868 -0.107 0.000 0.981 20 T HN 0.660 nan 8.240 nan 0.000 0.439 21 I N 0.539 121.013 120.570 -0.161 0.000 2.740 21 I HA 0.884 5.054 4.170 0.001 0.000 0.303 21 I C -0.005 176.142 176.117 0.050 0.000 1.044 21 I CA -0.954 60.315 61.300 -0.051 0.000 1.064 21 I CB 2.432 40.400 38.000 -0.053 0.000 1.249 21 I HN 0.614 nan 8.210 nan 0.000 0.433 22 T N 1.161 115.829 114.554 0.189 0.000 2.942 22 T HA 0.672 5.023 4.350 0.001 0.000 0.289 22 T C -0.747 174.203 174.700 0.417 0.000 1.044 22 T CA -0.770 61.508 62.100 0.297 0.000 1.023 22 T CB 1.675 70.651 68.868 0.180 0.000 1.123 22 T HN 0.967 nan 8.240 nan 0.000 0.512 23 c N 1.769 120.623 118.600 0.423 0.000 2.891 23 c HA 0.816 5.387 4.570 0.001 0.000 0.342 23 c C -0.963 173.306 174.090 0.297 0.000 1.126 23 c CA -0.606 55.901 56.329 0.297 0.000 1.322 23 c CB 0.912 43.497 42.510 0.126 0.000 1.763 23 c HN 1.266 nan 8.230 nan 0.000 0.491 24 R N 4.035 124.659 120.500 0.208 0.000 2.575 24 R HA 0.752 5.092 4.340 0.001 0.000 0.293 24 R C -0.523 175.875 176.300 0.162 0.000 0.983 24 R CA -0.114 56.110 56.100 0.206 0.000 0.887 24 R CB 1.777 32.161 30.300 0.139 0.000 1.184 24 R HN 1.014 nan 8.270 nan 0.000 0.445 25 A N 1.796 124.735 122.820 0.197 0.000 2.293 25 A HA 0.288 4.608 4.320 0.001 0.000 0.302 25 A C 0.843 178.488 177.584 0.102 0.000 1.119 25 A CA -0.289 51.827 52.037 0.133 0.000 0.823 25 A CB 1.103 20.199 19.000 0.159 0.000 1.097 25 A HN 0.938 nan 8.150 nan 0.000 0.491 26 S N 0.586 116.330 115.700 0.073 0.000 2.522 26 S HA 0.065 4.535 4.470 0.001 0.000 0.227 26 S C 0.586 175.216 174.600 0.050 0.000 0.986 26 S CA 0.576 58.810 58.200 0.057 0.000 0.929 26 S CB -0.203 63.026 63.200 0.049 0.000 0.769 26 S HN 0.740 nan 8.310 nan 0.000 0.529 27 Q N 0.110 119.943 119.800 0.055 0.000 2.605 27 Q HA 0.394 4.735 4.340 0.001 0.000 0.296 27 Q C -1.719 174.320 176.000 0.064 0.000 1.056 27 Q CA -0.967 54.861 55.803 0.041 0.000 0.778 27 Q CB 0.999 29.747 28.738 0.017 0.000 1.497 27 Q HN 0.119 nan 8.270 nan 0.000 0.443 28 D N 1.943 122.372 120.400 0.050 0.000 2.325 28 D HA 0.154 4.794 4.640 0.001 0.000 0.251 28 D C 0.044 176.392 176.300 0.080 0.000 1.196 28 D CA -0.034 54.011 54.000 0.074 0.000 0.866 28 D CB 0.647 41.475 40.800 0.047 0.000 1.101 28 D HN 0.592 nan 8.370 nan 0.000 0.476 29 I N 1.249 121.914 120.570 0.159 0.000 3.877 29 I HA 0.188 4.358 4.170 0.001 0.000 0.332 29 I C 0.944 177.230 176.117 0.283 0.000 1.525 29 I CA -0.700 60.686 61.300 0.143 0.000 1.146 29 I CB 0.137 38.197 38.000 0.100 0.000 1.137 29 I HN 0.317 nan 8.210 nan 0.000 0.424 30 S N 2.854 118.717 115.700 0.273 0.000 4.054 30 S HA -0.319 4.151 4.470 0.001 0.000 0.618 30 S C 1.100 175.939 174.600 0.398 0.000 2.026 30 S CA 2.630 61.010 58.200 0.300 0.000 4.205 30 S CB -1.549 61.869 63.200 0.363 0.000 0.233 30 S HN 0.960 nan 8.310 nan 0.000 0.612 31 T N -2.327 112.435 114.554 0.346 0.000 3.266 31 T HA 0.466 4.816 4.350 0.001 0.000 0.278 31 T C -0.340 174.429 174.700 0.116 0.000 1.010 31 T CA 0.083 62.350 62.100 0.278 0.000 0.909 31 T CB -0.434 68.520 68.868 0.144 0.000 1.122 31 T HN 0.482 nan 8.240 nan 0.000 0.536 32 W N 2.507 123.812 121.300 0.009 0.000 1.664 32 W HA 0.590 5.250 4.660 -0.000 0.000 0.428 32 W C -0.179 176.227 176.519 -0.188 0.000 0.726 32 W CA -1.217 56.089 57.345 -0.065 0.000 1.774 32 W CB 0.020 29.429 29.460 -0.086 0.000 1.801 32 W HN 0.204 nan 8.180 nan 0.000 0.243 33 L N 2.174 123.340 121.223 -0.095 0.000 2.431 33 L HA 0.851 5.192 4.340 0.001 0.000 0.266 33 L C -0.861 175.882 176.870 -0.212 0.000 0.978 33 L CA -0.645 53.997 54.840 -0.330 0.000 0.822 33 L CB 1.585 43.130 42.059 -0.857 0.000 1.310 33 L HN 0.137 nan 8.230 nan 0.000 0.409 34 A N 3.843 126.514 122.820 -0.249 0.000 2.413 34 A HA 0.824 5.144 4.320 0.001 0.000 0.307 34 A C -2.157 175.222 177.584 -0.342 0.000 1.087 34 A CA -0.490 51.433 52.037 -0.191 0.000 0.750 34 A CB 1.194 20.113 19.000 -0.135 0.000 1.296 34 A HN 0.725 nan 8.150 nan 0.000 0.423 35 W N 0.127 121.295 121.300 -0.220 0.000 2.702 35 W HA 0.675 5.338 4.660 0.004 0.000 0.331 35 W C -1.167 175.211 176.519 -0.236 0.000 1.049 35 W CA 0.071 57.381 57.345 -0.059 0.000 1.230 35 W CB 1.632 31.128 29.460 0.061 0.000 1.408 35 W HN 0.633 nan 8.180 nan 0.000 0.492 36 Y N 0.888 121.503 120.300 0.525 0.000 2.570 36 Y HA 0.455 5.007 4.550 0.005 0.000 0.345 36 Y C -0.084 176.023 175.900 0.345 0.000 1.014 36 Y CA -1.386 56.937 58.100 0.373 0.000 1.063 36 Y CB 2.097 40.750 38.460 0.323 0.000 1.272 36 Y HN 0.293 nan 8.280 nan 0.000 0.477 37 Q N 1.960 121.942 119.800 0.304 0.000 2.365 37 Q HA 0.499 4.840 4.340 0.001 0.000 0.269 37 Q C -1.713 174.302 176.000 0.025 0.000 1.061 37 Q CA -0.854 54.925 55.803 -0.040 0.000 0.816 37 Q CB 2.425 31.093 28.738 -0.117 0.000 1.325 37 Q HN 0.821 nan 8.270 nan 0.000 0.446 38 Q N 2.633 122.403 119.800 -0.051 0.000 2.309 38 Q HA 0.422 4.762 4.340 0.001 0.000 0.273 38 Q C -1.800 174.199 176.000 -0.002 0.000 1.040 38 Q CA -0.566 55.255 55.803 0.030 0.000 0.834 38 Q CB 2.025 30.846 28.738 0.137 0.000 1.345 38 Q HN 0.558 nan 8.270 nan 0.000 0.414 39 K N 2.983 123.391 120.400 0.014 0.000 2.267 39 K HA 0.560 4.881 4.320 0.001 0.000 0.246 39 K C -2.619 174.001 176.600 0.032 0.000 0.954 39 K CA -2.122 54.182 56.287 0.027 0.000 0.824 39 K CB 1.680 34.199 32.500 0.032 0.000 1.167 39 K HN 0.416 nan 8.250 nan 0.000 0.431 40 P HA -0.087 nan 4.420 nan 0.000 0.261 40 P C 0.481 177.793 177.300 0.020 0.000 1.173 40 P CA 1.028 64.148 63.100 0.033 0.000 0.760 40 P CB 0.286 32.010 31.700 0.039 0.000 0.783 41 G N 0.957 109.764 108.800 0.011 0.000 2.168 41 G HA2 -0.228 3.732 3.960 0.001 0.000 0.263 41 G HA3 -0.228 3.732 3.960 0.001 0.000 0.263 41 G C 0.076 174.975 174.900 -0.003 0.000 0.977 41 G CA 0.160 45.261 45.100 0.002 0.000 0.659 41 G HN 0.519 nan 8.290 nan 0.000 0.533 42 K N -0.203 120.196 120.400 -0.003 0.000 2.395 42 K HA 0.834 5.154 4.320 0.001 0.000 0.247 42 K C 0.381 176.969 176.600 -0.020 0.000 0.973 42 K CA -0.128 56.155 56.287 -0.006 0.000 0.828 42 K CB 1.793 34.296 32.500 0.005 0.000 1.272 42 K HN 0.623 nan 8.250 nan 0.000 0.439 43 A N 2.205 125.010 122.820 -0.024 0.000 2.332 43 A HA 0.517 4.837 4.320 0.001 0.000 0.258 43 A C -2.126 175.441 177.584 -0.028 0.000 1.087 43 A CA -0.964 51.047 52.037 -0.044 0.000 0.802 43 A CB -0.552 18.426 19.000 -0.038 0.000 1.042 43 A HN 0.373 nan 8.150 nan 0.000 0.489 44 P HA 0.268 nan 4.420 nan 0.000 0.271 44 P C -0.692 176.664 177.300 0.093 0.000 1.233 44 P CA -0.114 62.989 63.100 0.004 0.000 0.789 44 P CB 0.423 32.046 31.700 -0.127 0.000 0.951 45 K N 1.816 122.326 120.400 0.183 0.000 2.471 45 K HA 0.386 4.706 4.320 0.001 0.000 0.252 45 K C -1.152 175.600 176.600 0.255 0.000 0.938 45 K CA -0.947 55.443 56.287 0.172 0.000 0.796 45 K CB 0.932 33.475 32.500 0.073 0.000 1.161 45 K HN 0.249 nan 8.250 nan 0.000 0.425 46 L N 5.708 127.069 121.223 0.230 0.000 2.455 46 L HA 0.131 4.472 4.340 0.001 0.000 0.272 46 L C -0.096 176.774 176.870 0.001 0.000 1.174 46 L CA 0.605 55.484 54.840 0.066 0.000 0.869 46 L CB 0.432 42.533 42.059 0.071 0.000 1.130 46 L HN 0.895 nan 8.230 nan 0.000 0.474 47 L N 5.140 126.337 121.223 -0.044 0.000 2.515 47 L HA 0.379 4.719 4.340 0.001 0.000 0.202 47 L C 0.144 177.011 176.870 -0.004 0.000 1.056 47 L CA 0.111 54.913 54.840 -0.063 0.000 0.847 47 L CB 0.177 42.197 42.059 -0.064 0.000 1.131 47 L HN 0.472 nan 8.230 nan 0.000 0.484 48 I N -0.823 119.780 120.570 0.055 0.000 2.722 48 I HA 0.281 4.451 4.170 0.001 0.000 0.295 48 I C -1.442 174.739 176.117 0.107 0.000 1.161 48 I CA -0.884 60.455 61.300 0.064 0.000 1.032 48 I CB 2.524 40.609 38.000 0.142 0.000 1.244 48 I HN -0.052 nan 8.210 nan 0.000 0.421 49 Y N 2.961 123.260 120.300 -0.003 0.000 2.605 49 Y HA 0.773 5.322 4.550 -0.000 0.000 0.343 49 Y C 0.462 176.341 175.900 -0.033 0.000 1.036 49 Y CA -1.107 56.969 58.100 -0.041 0.000 1.065 49 Y CB 1.476 39.903 38.460 -0.056 0.000 1.288 49 Y HN 0.754 nan 8.280 nan 0.000 0.481 50 A N 0.876 123.746 122.820 0.082 0.000 2.832 50 A HA 0.026 4.346 4.320 0.001 0.000 0.280 50 A C 1.618 179.193 177.584 -0.014 0.000 1.464 50 A CA 2.164 54.177 52.037 -0.039 0.000 0.804 50 A CB -2.275 16.690 19.000 -0.058 0.000 1.020 50 A HN 2.813 nan 8.150 nan 0.000 0.563 51 A N -3.234 119.614 122.820 0.047 0.000 3.275 51 A HA -0.212 4.108 4.320 0.001 0.000 0.241 51 A C 2.204 179.897 177.584 0.181 0.000 0.607 51 A CA 2.897 55.045 52.037 0.185 0.000 1.181 51 A CB -2.260 16.931 19.000 0.318 0.000 1.304 51 A HN 2.572 nan 8.150 nan 0.000 0.682 52 S N -2.657 113.064 115.700 0.035 0.000 2.817 52 S HA 0.393 4.864 4.470 0.001 0.000 0.262 52 S C 0.238 174.765 174.600 -0.123 0.000 1.051 52 S CA 0.941 59.136 58.200 -0.008 0.000 1.185 52 S CB 0.043 63.248 63.200 0.008 0.000 1.152 52 S HN 0.917 nan 8.310 nan 0.000 0.653 53 T N 4.046 118.429 114.554 -0.286 0.000 2.729 53 T HA 0.463 4.814 4.350 0.001 0.000 0.296 53 T C -0.419 173.992 174.700 -0.482 0.000 0.928 53 T CA -0.289 61.524 62.100 -0.479 0.000 1.045 53 T CB 0.858 69.193 68.868 -0.888 0.000 0.902 53 T HN 0.309 nan 8.240 nan 0.000 0.500 54 L N 4.261 125.342 121.223 -0.237 0.000 2.410 54 L HA 0.274 4.614 4.340 0.001 0.000 0.273 54 L C 0.414 177.252 176.870 -0.054 0.000 1.144 54 L CA -0.210 54.564 54.840 -0.110 0.000 0.863 54 L CB 0.661 42.698 42.059 -0.037 0.000 1.140 54 L HN 0.586 nan 8.230 nan 0.000 0.463 55 Q N 3.329 123.152 119.800 0.038 0.000 2.364 55 Q HA 0.138 4.478 4.340 0.001 0.000 0.267 55 Q C -0.062 175.991 176.000 0.087 0.000 0.999 55 Q CA 0.577 56.479 55.803 0.164 0.000 0.886 55 Q CB 0.782 29.602 28.738 0.137 0.000 1.243 55 Q HN 0.754 nan 8.270 nan 0.000 0.415 56 S N 2.760 118.523 115.700 0.105 0.000 2.546 56 S HA 0.374 4.844 4.470 0.001 0.000 0.290 56 S C 0.964 175.586 174.600 0.037 0.000 1.290 56 S CA 1.058 59.294 58.200 0.060 0.000 1.069 56 S CB -0.532 62.703 63.200 0.058 0.000 0.846 56 S HN 1.208 nan 8.310 nan 0.000 0.495 57 G N 3.051 111.867 108.800 0.027 0.000 2.234 57 G HA2 -0.231 3.730 3.960 0.001 0.000 0.235 57 G HA3 -0.231 3.730 3.960 0.001 0.000 0.235 57 G C 0.111 175.016 174.900 0.009 0.000 0.997 57 G CA 0.011 45.122 45.100 0.018 0.000 0.623 57 G HN 0.974 nan 8.290 nan 0.000 0.514 58 V N 3.007 122.918 119.914 -0.004 0.000 2.583 58 V HA 0.426 4.546 4.120 0.001 0.000 0.287 58 V C -1.277 174.836 176.094 0.032 0.000 1.051 58 V CA -1.134 61.141 62.300 -0.042 0.000 1.010 58 V CB 1.168 32.918 31.823 -0.121 0.000 0.988 58 V HN 0.173 nan 8.190 nan 0.000 0.478 59 P HA 0.006 nan 4.420 nan 0.000 0.265 59 P C 0.811 178.235 177.300 0.206 0.000 1.187 59 P CA 0.225 63.430 63.100 0.176 0.000 0.766 59 P CB 0.442 32.304 31.700 0.270 0.000 0.820 60 S N 3.223 118.989 115.700 0.110 0.000 2.547 60 S HA -0.166 4.305 4.470 0.001 0.000 0.235 60 S C 1.430 176.061 174.600 0.051 0.000 0.980 60 S CA 0.388 58.631 58.200 0.072 0.000 0.941 60 S CB -0.681 62.537 63.200 0.030 0.000 0.763 60 S HN 0.548 nan 8.310 nan 0.000 0.532 61 R N -0.299 120.227 120.500 0.043 0.000 2.285 61 R HA 0.150 4.490 4.340 0.001 0.000 0.213 61 R C -0.404 175.768 176.300 -0.214 0.000 1.068 61 R CA 0.327 56.364 56.100 -0.106 0.000 1.004 61 R CB -0.551 29.639 30.300 -0.183 0.000 0.873 61 R HN 0.397 nan 8.270 nan 0.000 0.467 62 F N 1.790 121.691 119.950 -0.081 0.000 2.394 62 F HA 0.334 4.861 4.527 -0.000 0.000 0.340 62 F C 0.546 176.277 175.800 -0.115 0.000 1.105 62 F CA -0.236 57.697 58.000 -0.112 0.000 1.124 62 F CB 1.691 40.643 39.000 -0.080 0.000 1.145 62 F HN 0.096 nan 8.300 nan 0.000 0.505 63 S N 1.149 116.849 115.700 -0.001 0.000 2.570 63 S HA 0.936 5.406 4.470 0.001 0.000 0.270 63 S C -0.820 173.719 174.600 -0.101 0.000 1.149 63 S CA -0.742 57.432 58.200 -0.042 0.000 0.837 63 S CB 1.787 64.949 63.200 -0.063 0.000 1.124 63 S HN 1.001 nan 8.310 nan 0.000 0.465 64 G N 0.145 108.909 108.800 -0.059 0.000 2.659 64 G HA2 0.761 4.721 3.960 0.001 0.000 0.296 64 G HA3 0.761 4.721 3.960 0.001 0.000 0.296 64 G C -0.866 174.069 174.900 0.058 0.000 1.369 64 G CA -0.276 44.803 45.100 -0.034 0.000 0.937 64 G HN 1.697 nan 8.290 nan 0.000 0.485 65 S N -0.839 114.937 115.700 0.126 0.000 2.656 65 S HA 0.968 5.438 4.470 0.001 0.000 0.273 65 S C -0.072 174.636 174.600 0.181 0.000 1.168 65 S CA 0.084 58.356 58.200 0.119 0.000 0.817 65 S CB 1.674 64.896 63.200 0.036 0.000 1.146 65 S HN 2.728 nan 8.310 nan 0.000 0.475 66 G N -0.028 108.807 108.800 0.059 0.000 2.459 66 G HA2 0.466 4.427 3.960 0.001 0.000 0.685 66 G HA3 0.466 4.427 3.960 0.001 0.000 0.685 66 G C -0.616 174.129 174.900 -0.258 0.000 1.303 66 G CA -0.004 44.993 45.100 -0.171 0.000 0.907 66 G HN 2.376 nan 8.290 nan 0.000 0.632 67 S N -0.887 114.458 115.700 -0.592 0.000 2.587 67 S HA 0.986 5.457 4.470 0.001 0.000 0.269 67 S C 0.961 175.334 174.600 -0.379 0.000 1.154 67 S CA 0.695 58.714 58.200 -0.303 0.000 0.824 67 S CB 1.337 64.510 63.200 -0.045 0.000 1.118 67 S HN 3.103 nan 8.310 nan 0.000 0.462 68 G N 1.503 110.278 108.800 -0.042 0.000 3.031 68 G HA2 -0.309 3.651 3.960 0.001 0.000 0.289 68 G HA3 -0.309 3.651 3.960 0.001 0.000 0.289 68 G C 0.876 175.827 174.900 0.086 0.000 1.393 68 G CA 1.406 46.510 45.100 0.006 0.000 1.010 68 G HN 2.272 nan 8.290 nan 0.000 0.579 69 T N -2.313 112.220 114.554 -0.035 0.000 2.958 69 T HA 0.429 4.779 4.350 0.001 0.000 0.256 69 T C -0.066 174.672 174.700 0.064 0.000 0.983 69 T CA 1.135 63.307 62.100 0.121 0.000 0.924 69 T CB 0.712 69.627 68.868 0.079 0.000 1.136 69 T HN 0.437 nan 8.240 nan 0.000 0.506 70 D N 1.179 121.414 120.400 -0.274 0.000 2.256 70 D HA 0.664 5.305 4.640 0.001 0.000 0.240 70 D C -1.084 174.908 176.300 -0.513 0.000 1.062 70 D CA -0.297 53.587 54.000 -0.194 0.000 0.832 70 D CB 1.118 41.850 40.800 -0.114 0.000 1.135 70 D HN 0.253 nan 8.370 nan 0.000 0.484 71 F N 0.118 120.161 119.950 0.155 0.000 2.629 71 F HA 0.630 5.158 4.527 0.002 0.000 0.316 71 F C 0.299 176.296 175.800 0.329 0.000 1.081 71 F CA -0.887 57.259 58.000 0.243 0.000 0.954 71 F CB 1.903 41.077 39.000 0.291 0.000 1.337 71 F HN 0.213 nan 8.300 nan 0.000 0.474 72 S N 1.014 117.023 115.700 0.515 0.000 2.550 72 S HA 0.809 5.279 4.470 0.001 0.000 0.270 72 S C -2.101 172.424 174.600 -0.125 0.000 1.145 72 S CA -0.738 57.599 58.200 0.230 0.000 0.852 72 S CB 2.003 65.246 63.200 0.071 0.000 1.119 72 S HN 0.761 nan 8.310 nan 0.000 0.465 73 L N 1.356 122.218 121.223 -0.601 0.000 2.365 73 L HA 0.863 5.203 4.340 0.001 0.000 0.273 73 L C -0.873 175.697 176.870 -0.501 0.000 1.000 73 L CA 0.278 54.588 54.840 -0.884 0.000 0.819 73 L CB 2.122 43.190 42.059 -1.653 0.000 1.284 73 L HN 0.962 nan 8.230 nan 0.000 0.418 74 T N 5.857 120.187 114.554 -0.373 0.000 2.861 74 T HA 0.621 4.971 4.350 0.001 0.000 0.287 74 T C -0.557 173.919 174.700 -0.374 0.000 1.003 74 T CA -0.178 61.735 62.100 -0.312 0.000 0.977 74 T CB 1.226 69.967 68.868 -0.211 0.000 0.996 74 T HN 0.436 nan 8.240 nan 0.000 0.448 75 I N 3.676 123.985 120.570 -0.436 0.000 2.390 75 I HA 0.270 4.440 4.170 0.001 0.000 0.283 75 I C 0.897 176.778 176.117 -0.394 0.000 1.016 75 I CA -0.851 60.092 61.300 -0.597 0.000 1.151 75 I CB 1.363 38.923 38.000 -0.732 0.000 1.293 75 I HN 0.539 nan 8.210 nan 0.000 0.458 76 N N 2.528 121.032 118.700 -0.326 0.000 2.007 76 N HA -0.156 4.584 4.740 0.001 0.000 0.197 76 N C 0.872 176.269 175.510 -0.188 0.000 1.050 76 N CA 1.433 54.355 53.050 -0.213 0.000 0.856 76 N CB 0.037 38.426 38.487 -0.162 0.000 1.050 76 N HN 0.465 nan 8.380 nan 0.000 0.423 77 S N 0.628 116.211 115.700 -0.195 0.000 2.406 77 S HA 0.294 4.765 4.470 0.001 0.000 0.224 77 S C -0.619 173.870 174.600 -0.185 0.000 1.426 77 S CA -0.679 57.430 58.200 -0.152 0.000 1.179 77 S CB -0.418 62.720 63.200 -0.103 0.000 1.042 77 S HN 0.177 nan 8.310 nan 0.000 0.479 78 L N 4.735 125.825 121.223 -0.221 0.000 2.678 78 L HA 0.097 4.437 4.340 0.001 0.000 0.285 78 L C 0.102 176.847 176.870 -0.208 0.000 1.233 78 L CA 1.340 56.012 54.840 -0.280 0.000 0.920 78 L CB 0.341 42.210 42.059 -0.317 0.000 1.176 78 L HN 0.562 nan 8.230 nan 0.000 0.495 79 Q N 7.182 126.861 119.800 -0.201 0.000 2.248 79 Q HA 0.393 4.733 4.340 0.001 0.000 0.263 79 Q C -1.669 174.279 176.000 -0.086 0.000 1.007 79 Q CA -1.954 53.796 55.803 -0.088 0.000 0.877 79 Q CB 1.013 29.735 28.738 -0.026 0.000 1.315 79 Q HN 0.416 nan 8.270 nan 0.000 0.454 80 P HA -0.228 nan 4.420 nan 0.000 0.217 80 P C 0.681 178.108 177.300 0.212 0.000 1.148 80 P CA 1.555 64.793 63.100 0.230 0.000 0.828 80 P CB 0.312 32.122 31.700 0.183 0.000 0.783 81 E N -0.281 119.987 120.200 0.113 0.000 2.482 81 E HA -0.114 4.236 4.350 0.001 0.000 0.196 81 E C 0.571 177.248 176.600 0.127 0.000 1.047 81 E CA 0.664 57.138 56.400 0.122 0.000 0.869 81 E CB -0.674 29.087 29.700 0.102 0.000 0.836 81 E HN 0.254 nan 8.360 nan 0.000 0.520 82 D N 0.501 120.924 120.400 0.038 0.000 2.348 82 D HA 0.055 4.696 4.640 0.001 0.000 0.211 82 D C -0.190 176.141 176.300 0.053 0.000 0.998 82 D CA 0.060 54.107 54.000 0.077 0.000 0.873 82 D CB -0.230 40.526 40.800 -0.074 0.000 0.925 82 D HN 0.146 nan 8.370 nan 0.000 0.524 83 F N 1.310 121.364 119.950 0.172 0.000 2.502 83 F HA 0.369 4.895 4.527 -0.001 0.000 0.371 83 F C 1.015 176.896 175.800 0.134 0.000 1.083 83 F CA -0.143 57.952 58.000 0.158 0.000 1.174 83 F CB 0.545 39.602 39.000 0.095 0.000 1.096 83 F HN -0.131 nan 8.300 nan 0.000 0.545 84 A N 2.068 125.063 122.820 0.291 0.000 2.428 84 A HA 0.672 4.992 4.320 0.001 0.000 0.304 84 A C -0.978 176.610 177.584 0.007 0.000 1.085 84 A CA -0.895 51.189 52.037 0.078 0.000 0.605 84 A CB 0.569 19.513 19.000 -0.094 0.000 1.393 84 A HN 0.334 nan 8.150 nan 0.000 0.541 85 T N 0.711 115.179 114.554 -0.144 0.000 2.859 85 T HA 0.658 5.008 4.350 0.001 0.000 0.281 85 T C -1.501 172.983 174.700 -0.361 0.000 1.005 85 T CA 0.299 62.316 62.100 -0.138 0.000 1.025 85 T CB 0.440 69.251 68.868 -0.095 0.000 0.977 85 T HN 0.357 nan 8.240 nan 0.000 0.458 86 Y N 1.329 121.612 120.300 -0.029 0.000 2.393 86 Y HA 0.572 5.122 4.550 0.000 0.000 0.341 86 Y C -0.685 175.255 175.900 0.066 0.000 0.988 86 Y CA -1.035 57.157 58.100 0.154 0.000 1.078 86 Y CB 1.357 39.965 38.460 0.246 0.000 1.203 86 Y HN 0.579 nan 8.280 nan 0.000 0.453 87 Y N 1.448 122.068 120.300 0.534 0.000 2.462 87 Y HA 0.573 5.119 4.550 -0.005 0.000 0.346 87 Y C 0.061 176.181 175.900 0.368 0.000 0.976 87 Y CA -1.384 56.972 58.100 0.427 0.000 1.044 87 Y CB 1.461 40.132 38.460 0.352 0.000 1.230 87 Y HN 0.759 nan 8.280 nan 0.000 0.455 88 c N 1.310 119.985 118.600 0.125 0.000 2.349 88 c HA 0.848 5.419 4.570 0.001 0.000 0.361 88 c C -0.611 173.426 174.090 -0.089 0.000 1.189 88 c CA -0.680 55.347 56.329 -0.503 0.000 2.155 88 c CB 1.310 43.128 42.510 -1.154 0.000 2.336 88 c HN 0.913 nan 8.230 nan 0.000 0.540 89 Q N 1.025 120.691 119.800 -0.223 0.000 2.295 89 Q HA 0.271 4.611 4.340 0.001 0.000 0.268 89 Q C -1.331 174.524 176.000 -0.242 0.000 1.010 89 Q CA -0.117 55.557 55.803 -0.215 0.000 0.856 89 Q CB 1.808 30.401 28.738 -0.242 0.000 1.349 89 Q HN 0.967 nan 8.270 nan 0.000 0.412 90 Q N 2.335 121.997 119.800 -0.229 0.000 2.313 90 Q HA 0.335 4.675 4.340 0.001 0.000 0.266 90 Q C -0.601 175.289 176.000 -0.183 0.000 0.989 90 Q CA 0.809 56.497 55.803 -0.192 0.000 0.890 90 Q CB 1.105 29.755 28.738 -0.147 0.000 1.200 90 Q HN 0.754 nan 8.270 nan 0.000 0.396 91 A N 4.057 126.823 122.820 -0.089 0.000 2.431 91 A HA 0.036 4.356 4.320 0.001 0.000 0.239 91 A C 0.991 178.520 177.584 -0.093 0.000 1.230 91 A CA 0.097 52.105 52.037 -0.048 0.000 0.928 91 A CB 0.038 19.180 19.000 0.237 0.000 1.006 91 A HN 0.888 nan 8.150 nan 0.000 0.520 92 N N 1.308 119.883 118.700 -0.209 0.000 2.058 92 N HA -0.052 4.688 4.740 0.001 0.000 0.180 92 N C 1.137 176.201 175.510 -0.743 0.000 1.097 92 N CA 1.537 54.149 53.050 -0.730 0.000 0.921 92 N CB -0.167 38.001 38.487 -0.532 0.000 1.033 92 N HN 0.384 nan 8.380 nan 0.000 0.437 93 S N -1.355 114.011 115.700 -0.556 0.000 2.681 93 S HA 0.392 4.863 4.470 0.001 0.000 0.270 93 S C -0.111 174.265 174.600 -0.374 0.000 1.209 93 S CA -0.792 57.120 58.200 -0.481 0.000 0.988 93 S CB 0.307 63.240 63.200 -0.446 0.000 1.006 93 S HN 0.323 nan 8.310 nan 0.000 0.558 97 T N 1.603 116.100 114.554 -0.095 0.000 2.853 97 T HA 0.280 4.630 4.350 0.001 0.000 0.298 97 T C -0.058 174.554 174.700 -0.147 0.000 0.978 97 T CA 0.487 62.529 62.100 -0.097 0.000 1.152 97 T CB 0.324 69.166 68.868 -0.043 0.000 0.914 97 T HN 0.038 nan 8.240 nan 0.000 0.539 98 F N 1.415 121.363 119.950 -0.003 0.000 2.379 98 F HA 0.531 5.055 4.527 -0.005 0.000 0.332 98 F C 1.379 177.211 175.800 0.054 0.000 1.096 98 F CA -0.482 57.529 58.000 0.018 0.000 1.105 98 F CB 0.792 39.766 39.000 -0.044 0.000 1.189 98 F HN 0.657 nan 8.300 nan 0.000 0.515 99 G N 0.453 109.433 108.800 0.299 0.000 2.616 99 G HA2 0.361 4.321 3.960 0.001 0.000 0.268 99 G HA3 0.361 4.321 3.960 0.001 0.000 0.268 99 G C 0.986 176.075 174.900 0.315 0.000 1.213 99 G CA -0.289 44.942 45.100 0.218 0.000 0.926 99 G HN 0.912 nan 8.290 nan 0.000 0.523 100 G N -1.379 107.552 108.800 0.218 0.000 2.598 100 G HA2 0.459 4.420 3.960 0.001 0.000 0.215 100 G HA3 0.459 4.420 3.960 0.001 0.000 0.215 100 G C 0.995 176.004 174.900 0.181 0.000 1.131 100 G CA 0.972 46.198 45.100 0.210 0.000 0.785 100 G HN 1.985 nan 8.290 nan 0.000 0.539 101 G N -1.923 106.916 108.800 0.064 0.000 2.719 101 G HA2 0.175 4.136 3.960 0.001 0.000 0.686 101 G HA3 0.175 4.136 3.960 0.001 0.000 0.686 101 G C -0.609 174.218 174.900 -0.121 0.000 1.201 101 G CA -0.344 44.530 45.100 -0.376 0.000 0.768 101 G HN 0.652 nan 8.290 nan 0.000 0.629 102 T N 1.956 116.464 114.554 -0.077 0.000 2.937 102 T HA 0.513 4.863 4.350 0.001 0.000 0.297 102 T C 0.055 174.821 174.700 0.110 0.000 0.991 102 T CA -0.634 61.506 62.100 0.068 0.000 0.990 102 T CB 1.653 70.615 68.868 0.156 0.000 0.991 102 T HN 0.732 nan 8.240 nan 0.000 0.440 103 K N 2.987 123.449 120.400 0.103 0.000 2.201 103 K HA 0.564 4.885 4.320 0.001 0.000 0.278 103 K C -0.780 175.952 176.600 0.221 0.000 1.027 103 K CA -0.547 55.832 56.287 0.153 0.000 0.909 103 K CB 0.754 33.326 32.500 0.120 0.000 1.062 103 K HN 0.326 nan 8.250 nan 0.000 0.465 104 V N 5.562 125.662 119.914 0.309 0.000 2.333 104 V HA 0.153 4.273 4.120 0.001 0.000 0.274 104 V C -0.102 176.260 176.094 0.447 0.000 1.028 104 V CA -0.541 61.956 62.300 0.330 0.000 0.851 104 V CB 0.709 32.719 31.823 0.311 0.000 1.000 104 V HN 0.901 nan 8.190 nan 0.000 0.456 105 E N 5.363 125.794 120.200 0.384 0.000 2.243 105 E HA 0.692 5.042 4.350 0.001 0.000 0.260 105 E C -0.794 175.923 176.600 0.195 0.000 0.985 105 E CA -1.080 55.498 56.400 0.298 0.000 0.858 105 E CB 1.895 31.762 29.700 0.279 0.000 1.210 105 E HN 0.481 nan 8.360 nan 0.000 0.411 106 I N 1.429 121.853 120.570 -0.242 0.000 2.416 106 I HA 0.131 4.301 4.170 0.001 0.000 0.288 106 I C 0.534 176.576 176.117 -0.124 0.000 1.051 106 I CA -0.402 60.638 61.300 -0.433 0.000 1.375 106 I CB 0.569 38.136 38.000 -0.722 0.000 1.407 106 I HN 0.463 nan 8.210 nan 0.000 0.516 107 K N 7.461 127.845 120.400 -0.027 0.000 2.237 107 K HA 0.507 4.827 4.320 0.001 0.000 0.270 107 K C -0.328 176.126 176.600 -0.242 0.000 1.015 107 K CA -0.354 55.917 56.287 -0.027 0.000 0.949 107 K CB 0.834 33.375 32.500 0.068 0.000 0.976 107 K HN 0.768 nan 8.250 nan 0.000 0.472 108 R N -0.299 119.940 120.500 -0.434 0.000 2.741 108 R HA 0.237 4.578 4.340 0.001 0.000 0.274 108 R C -1.182 174.935 176.300 -0.305 0.000 1.029 108 R CA -1.001 54.837 56.100 -0.437 0.000 0.880 108 R CB 0.207 30.142 30.300 -0.609 0.000 1.264 108 R HN 0.599 nan 8.270 nan 0.000 0.465 109 T N -0.795 113.668 114.554 -0.151 0.000 2.898 109 T HA 0.312 4.663 4.350 0.001 0.000 0.301 109 T C 0.597 175.379 174.700 0.136 0.000 1.049 109 T CA -0.766 61.340 62.100 0.010 0.000 1.095 109 T CB 0.978 69.853 68.868 0.013 0.000 0.976 109 T HN 0.338 nan 8.240 nan 0.000 0.539 110 V N 1.878 121.932 119.914 0.234 0.000 2.673 110 V HA 0.449 4.569 4.120 0.001 0.000 0.303 110 V C 0.714 176.962 176.094 0.258 0.000 1.046 110 V CA 0.175 62.673 62.300 0.330 0.000 1.126 110 V CB -0.082 31.880 31.823 0.231 0.000 0.934 110 V HN 1.251 nan 8.190 nan 0.000 0.487 111 A N 4.679 127.693 122.820 0.323 0.000 2.375 111 A HA 0.830 5.150 4.320 0.001 0.000 0.295 111 A C -0.067 177.615 177.584 0.163 0.000 1.066 111 A CA -0.186 51.974 52.037 0.205 0.000 0.722 111 A CB 1.306 20.404 19.000 0.163 0.000 1.206 111 A HN 1.290 nan 8.150 nan 0.000 0.435 112 A N 4.025 126.898 122.820 0.088 0.000 2.386 112 A HA 0.721 5.042 4.320 0.001 0.000 0.248 112 A C -2.184 175.360 177.584 -0.067 0.000 1.082 112 A CA -1.173 50.845 52.037 -0.032 0.000 0.789 112 A CB -0.240 18.769 19.000 0.015 0.000 1.025 112 A HN 0.615 nan 8.150 nan 0.000 0.490 113 P HA 0.249 nan 4.420 nan 0.000 0.281 113 P C -0.598 176.644 177.300 -0.097 0.000 1.249 113 P CA -0.269 62.794 63.100 -0.061 0.000 0.810 113 P CB 1.185 32.735 31.700 -0.249 0.000 1.008 114 S N 0.664 116.328 115.700 -0.061 0.000 2.499 114 S HA 0.351 4.821 4.470 0.001 0.000 0.279 114 S C 0.069 174.396 174.600 -0.455 0.000 1.219 114 S CA -0.538 57.516 58.200 -0.244 0.000 1.062 114 S CB 0.528 63.669 63.200 -0.099 0.000 0.978 114 S HN 0.208 nan 8.310 nan 0.000 0.489 115 V N 4.584 124.100 119.914 -0.663 0.000 2.459 115 V HA 0.600 4.721 4.120 0.001 0.000 0.295 115 V C -0.895 174.710 176.094 -0.814 0.000 1.029 115 V CA -0.573 61.392 62.300 -0.557 0.000 0.874 115 V CB 0.665 32.297 31.823 -0.319 0.000 0.985 115 V HN 0.772 nan 8.190 nan 0.000 0.438 116 F N 4.198 124.119 119.950 -0.048 0.000 2.576 116 F HA 0.706 5.233 4.527 -0.000 0.000 0.313 116 F C -0.251 175.433 175.800 -0.194 0.000 1.078 116 F CA -0.722 57.182 58.000 -0.160 0.000 0.921 116 F CB 2.100 40.981 39.000 -0.199 0.000 1.232 116 F HN 0.326 nan 8.300 nan 0.000 0.459 117 I N 1.955 122.444 120.570 -0.134 0.000 2.608 117 I HA 0.577 4.747 4.170 0.001 0.000 0.295 117 I C -1.790 174.164 176.117 -0.271 0.000 1.049 117 I CA -0.709 60.585 61.300 -0.009 0.000 1.063 117 I CB 1.582 39.706 38.000 0.206 0.000 1.248 117 I HN 0.468 nan 8.210 nan 0.000 0.424 118 F N 7.919 127.995 119.950 0.210 0.000 2.460 118 F HA 0.532 5.059 4.527 0.000 0.000 0.341 118 F C -2.153 173.630 175.800 -0.029 0.000 1.130 118 F CA -1.996 56.037 58.000 0.055 0.000 0.962 118 F CB 1.356 40.387 39.000 0.051 0.000 1.171 118 F HN 0.242 nan 8.300 nan 0.000 0.436 119 P HA 0.186 nan 4.420 nan 0.000 0.274 119 P C -2.631 174.568 177.300 -0.168 0.000 1.256 119 P CA -1.417 61.438 63.100 -0.409 0.000 0.795 119 P CB 0.226 31.330 31.700 -0.994 0.000 1.038 120 P HA 0.025 nan 4.420 nan 0.000 0.272 120 P C 0.092 177.291 177.300 -0.169 0.000 1.223 120 P CA 0.112 63.069 63.100 -0.239 0.000 0.784 120 P CB 0.324 31.745 31.700 -0.464 0.000 0.923 121 S N 0.705 116.331 115.700 -0.122 0.000 2.617 121 S HA 0.124 4.595 4.470 0.001 0.000 0.269 121 S C 0.907 175.463 174.600 -0.073 0.000 1.292 121 S CA -0.502 57.649 58.200 -0.082 0.000 1.010 121 S CB 0.500 63.661 63.200 -0.066 0.000 0.944 121 S HN 0.380 nan 8.310 nan 0.000 0.536 122 D N 1.276 121.649 120.400 -0.044 0.000 2.144 122 D HA -0.107 4.533 4.640 0.001 0.000 0.199 122 D C 1.706 177.988 176.300 -0.030 0.000 0.984 122 D CA 1.395 55.380 54.000 -0.026 0.000 0.834 122 D CB -0.164 40.630 40.800 -0.010 0.000 0.955 122 D HN 0.764 nan 8.370 nan 0.000 0.465 123 E N 0.826 121.005 120.200 -0.035 0.000 2.033 123 E HA -0.250 4.100 4.350 0.001 0.000 0.199 123 E C 2.146 178.721 176.600 -0.041 0.000 1.011 123 E CA 1.145 57.525 56.400 -0.034 0.000 0.815 123 E CB -0.151 29.527 29.700 -0.036 0.000 0.755 123 E HN 0.291 nan 8.360 nan 0.000 0.451 124 Q N 0.708 120.473 119.800 -0.058 0.000 2.084 124 Q HA -0.174 4.166 4.340 0.001 0.000 0.202 124 Q C 2.295 178.255 176.000 -0.067 0.000 0.978 124 Q CA 0.998 56.760 55.803 -0.067 0.000 0.844 124 Q CB -0.054 28.629 28.738 -0.091 0.000 0.898 124 Q HN 0.293 nan 8.270 nan 0.000 0.426 125 L N 0.500 121.679 121.223 -0.074 0.000 2.079 125 L HA -0.226 4.114 4.340 0.001 0.000 0.210 125 L C 2.388 179.246 176.870 -0.019 0.000 1.081 125 L CA 1.239 56.047 54.840 -0.053 0.000 0.752 125 L CB -0.315 41.726 42.059 -0.031 0.000 0.896 125 L HN 0.122 nan 8.230 nan 0.000 0.433 126 K N 0.186 120.576 120.400 -0.017 0.000 2.152 126 K HA -0.142 4.179 4.320 0.001 0.000 0.206 126 K C 2.119 178.713 176.600 -0.010 0.000 1.048 126 K CA 1.511 57.793 56.287 -0.008 0.000 0.933 126 K CB -0.388 32.106 32.500 -0.010 0.000 0.721 126 K HN 0.397 nan 8.250 nan 0.000 0.447 127 S N -1.423 114.266 115.700 -0.019 0.000 2.603 127 S HA 0.142 4.612 4.470 0.001 0.000 0.220 127 S C 1.329 175.919 174.600 -0.016 0.000 0.967 127 S CA 0.359 58.548 58.200 -0.018 0.000 0.920 127 S CB 0.035 63.220 63.200 -0.025 0.000 0.773 127 S HN 0.388 nan 8.310 nan 0.000 0.529 128 G N 0.778 109.571 108.800 -0.013 0.000 2.141 128 G HA2 -0.202 3.759 3.960 0.001 0.000 0.242 128 G HA3 -0.202 3.759 3.960 0.001 0.000 0.242 128 G C 0.140 175.033 174.900 -0.012 0.000 0.982 128 G CA 0.286 45.384 45.100 -0.004 0.000 0.662 128 G HN 1.403 nan 8.290 nan 0.000 0.527 129 T N -2.713 111.820 114.554 -0.036 0.000 2.906 129 T HA 0.893 5.243 4.350 0.001 0.000 0.295 129 T C -0.492 174.138 174.700 -0.116 0.000 1.061 129 T CA 0.251 62.317 62.100 -0.056 0.000 1.000 129 T CB 2.435 71.270 68.868 -0.054 0.000 1.103 129 T HN 1.841 nan 8.240 nan 0.000 0.486 130 A N 1.788 124.512 122.820 -0.161 0.000 2.332 130 A HA 0.721 5.041 4.320 0.001 0.000 0.300 130 A C -0.228 177.189 177.584 -0.279 0.000 1.153 130 A CA -0.791 51.050 52.037 -0.326 0.000 0.764 130 A CB 1.210 19.843 19.000 -0.612 0.000 1.174 130 A HN 0.797 nan 8.150 nan 0.000 0.467 131 S N 1.287 116.839 115.700 -0.247 0.000 2.456 131 S HA 0.547 5.017 4.470 0.001 0.000 0.316 131 S C -0.194 174.304 174.600 -0.170 0.000 1.089 131 S CA -0.480 57.607 58.200 -0.188 0.000 1.101 131 S CB 1.289 64.417 63.200 -0.119 0.000 0.995 131 S HN 0.605 nan 8.310 nan 0.000 0.468 132 V N 3.850 123.652 119.914 -0.188 0.000 2.427 132 V HA 0.527 4.648 4.120 0.001 0.000 0.286 132 V C -0.159 176.009 176.094 0.123 0.000 1.034 132 V CA -0.685 61.599 62.300 -0.027 0.000 0.893 132 V CB 1.486 33.277 31.823 -0.054 0.000 0.982 132 V HN 0.630 nan 8.190 nan 0.000 0.452 133 V N 3.625 123.779 119.914 0.399 0.000 2.495 133 V HA 0.442 4.563 4.120 0.001 0.000 0.298 133 V C -0.260 176.254 176.094 0.700 0.000 1.031 133 V CA -0.473 62.138 62.300 0.519 0.000 0.871 133 V CB 1.835 33.849 31.823 0.319 0.000 0.988 133 V HN 1.043 nan 8.190 nan 0.000 0.432 134 c N 6.773 125.745 118.600 0.620 0.000 2.379 134 c HA 0.827 5.397 4.570 0.001 0.000 0.323 134 c C -0.646 173.622 174.090 0.296 0.000 1.262 134 c CA -0.592 55.925 56.329 0.313 0.000 1.581 134 c CB 0.530 42.949 42.510 -0.152 0.000 2.221 134 c HN 0.860 nan 8.230 nan 0.000 0.497 135 L N 6.580 128.000 121.223 0.328 0.000 2.341 135 L HA 0.791 5.131 4.340 0.001 0.000 0.278 135 L C -1.377 175.645 176.870 0.253 0.000 1.005 135 L CA -0.171 54.882 54.840 0.355 0.000 0.818 135 L CB 1.452 43.843 42.059 0.553 0.000 1.259 135 L HN 0.585 nan 8.230 nan 0.000 0.418 136 L N 5.137 126.492 121.223 0.220 0.000 2.295 136 L HA 0.523 4.864 4.340 0.001 0.000 0.281 136 L C -0.398 176.699 176.870 0.378 0.000 1.018 136 L CA -0.090 54.846 54.840 0.160 0.000 0.841 136 L CB 0.931 42.972 42.059 -0.030 0.000 1.218 136 L HN 0.609 nan 8.230 nan 0.000 0.424 137 N N 2.553 121.457 118.700 0.340 0.000 2.430 137 N HA 0.348 5.089 4.740 0.001 0.000 0.292 137 N C -0.419 175.258 175.510 0.278 0.000 1.051 137 N CA -0.279 52.974 53.050 0.338 0.000 0.917 137 N CB 0.792 39.523 38.487 0.408 0.000 1.164 137 N HN 0.504 nan 8.380 nan 0.000 0.484 138 N N 1.582 120.376 118.700 0.158 0.000 2.642 138 N HA -0.239 4.501 4.740 0.001 0.000 0.269 138 N C -1.245 174.327 175.510 0.103 0.000 1.073 138 N CA 0.431 53.512 53.050 0.052 0.000 0.748 138 N CB -1.229 37.294 38.487 0.059 0.000 0.894 138 N HN 0.386 nan 8.380 nan 0.000 0.548 139 F N -0.727 119.259 119.950 0.059 0.000 2.618 139 F HA 0.848 5.374 4.527 -0.001 0.000 0.332 139 F C -0.492 175.447 175.800 0.231 0.000 1.061 139 F CA -1.319 56.683 58.000 0.004 0.000 0.974 139 F CB 1.163 39.999 39.000 -0.273 0.000 1.310 139 F HN 0.046 nan 8.300 nan 0.000 0.491 140 Y N 1.584 122.089 120.300 0.340 0.000 2.474 140 Y HA 0.457 5.008 4.550 0.002 0.000 0.326 140 Y C -3.010 173.189 175.900 0.499 0.000 1.160 140 Y CA -2.051 56.280 58.100 0.385 0.000 1.056 140 Y CB 2.231 40.794 38.460 0.171 0.000 1.330 140 Y HN 0.544 nan 8.280 nan 0.000 0.447 141 P HA 0.181 nan 4.420 nan 0.000 0.286 141 P C 0.143 177.465 177.300 0.038 0.000 1.293 141 P CA -0.026 62.672 63.100 -0.670 0.000 0.770 141 P CB 1.133 32.458 31.700 -0.625 0.000 1.206 142 R N -0.388 119.965 120.500 -0.246 0.000 2.127 142 R HA -0.126 4.214 4.340 0.001 0.000 0.238 142 R C 0.185 176.522 176.300 0.061 0.000 1.134 142 R CA 1.238 57.124 56.100 -0.358 0.000 0.975 142 R CB -0.414 29.368 30.300 -0.863 0.000 0.865 142 R HN 0.475 nan 8.270 nan 0.000 0.447 143 E N 0.210 120.401 120.200 -0.015 0.000 2.415 143 E HA 0.223 4.573 4.350 0.001 0.000 0.260 143 E C -0.939 175.671 176.600 0.018 0.000 1.016 143 E CA 0.473 56.860 56.400 -0.023 0.000 0.924 143 E CB 1.400 31.045 29.700 -0.093 0.000 0.961 143 E HN 0.383 nan 8.360 nan 0.000 0.459 144 A N 3.491 126.305 122.820 -0.010 0.000 2.606 144 A HA 0.692 5.012 4.320 0.001 0.000 0.293 144 A C -1.146 176.385 177.584 -0.088 0.000 1.082 144 A CA -0.866 51.121 52.037 -0.083 0.000 0.685 144 A CB 1.637 20.441 19.000 -0.328 0.000 1.284 144 A HN 0.421 nan 8.150 nan 0.000 0.408 145 K N 1.002 121.338 120.400 -0.106 0.000 2.443 145 K HA 0.678 4.999 4.320 0.001 0.000 0.252 145 K C -1.881 174.649 176.600 -0.117 0.000 0.933 145 K CA -0.437 55.798 56.287 -0.086 0.000 0.792 145 K CB 2.059 34.518 32.500 -0.069 0.000 1.185 145 K HN 0.493 nan 8.250 nan 0.000 0.425 146 V N 4.306 124.157 119.914 -0.106 0.000 2.448 146 V HA 0.336 4.457 4.120 0.001 0.000 0.295 146 V C -0.929 175.076 176.094 -0.148 0.000 1.025 146 V CA -0.738 61.456 62.300 -0.177 0.000 0.859 146 V CB 1.677 33.383 31.823 -0.195 0.000 0.988 146 V HN 0.787 nan 8.190 nan 0.000 0.431 147 Q N 3.665 123.346 119.800 -0.198 0.000 2.327 147 Q HA 0.401 4.742 4.340 0.001 0.000 0.270 147 Q C -1.495 174.424 176.000 -0.136 0.000 1.022 147 Q CA -0.382 55.362 55.803 -0.098 0.000 0.773 147 Q CB 2.348 31.048 28.738 -0.063 0.000 1.251 147 Q HN 0.708 nan 8.270 nan 0.000 0.457 148 W N 2.504 123.804 121.300 0.001 0.000 2.315 148 W HA 0.370 5.028 4.660 -0.002 0.000 0.316 148 W C 0.157 176.660 176.519 -0.027 0.000 1.211 148 W CA -0.280 57.069 57.345 0.007 0.000 1.201 148 W CB 1.062 30.543 29.460 0.036 0.000 1.184 148 W HN 0.218 nan 8.180 nan 0.000 0.544 149 K N 2.377 122.912 120.400 0.225 0.000 2.443 149 K HA 0.579 4.899 4.320 0.001 0.000 0.252 149 K C -1.512 175.066 176.600 -0.036 0.000 0.933 149 K CA -1.008 55.311 56.287 0.053 0.000 0.792 149 K CB 2.514 35.006 32.500 -0.015 0.000 1.185 149 K HN 0.123 nan 8.250 nan 0.000 0.425 150 V N 3.037 122.848 119.914 -0.172 0.000 2.407 150 V HA 0.120 4.240 4.120 0.001 0.000 0.291 150 V C -0.357 175.493 176.094 -0.408 0.000 1.018 150 V CA -0.656 61.383 62.300 -0.435 0.000 0.842 150 V CB 1.338 32.856 31.823 -0.507 0.000 0.996 150 V HN 0.871 nan 8.190 nan 0.000 0.426 151 D N 4.558 124.736 120.400 -0.370 0.000 2.708 151 D HA -0.203 4.438 4.640 0.001 0.000 0.236 151 D C 0.935 177.146 176.300 -0.148 0.000 1.146 151 D CA 1.220 55.094 54.000 -0.211 0.000 0.662 151 D CB -0.729 39.998 40.800 -0.122 0.000 1.059 151 D HN 0.875 nan 8.370 nan 0.000 0.428 152 N N -3.253 115.363 118.700 -0.140 0.000 2.863 152 N HA -0.226 4.515 4.740 0.001 0.000 0.245 152 N C 0.118 175.579 175.510 -0.081 0.000 1.001 152 N CA 1.355 54.349 53.050 -0.093 0.000 0.901 152 N CB -1.299 37.147 38.487 -0.069 0.000 1.124 152 N HN 0.573 nan 8.380 nan 0.000 0.582 153 A N 0.741 123.495 122.820 -0.109 0.000 2.260 153 A HA 0.563 4.883 4.320 0.001 0.000 0.308 153 A C 0.392 177.942 177.584 -0.058 0.000 1.254 153 A CA -0.508 51.478 52.037 -0.085 0.000 0.874 153 A CB 0.699 19.629 19.000 -0.116 0.000 1.153 153 A HN 0.252 nan 8.150 nan 0.000 0.527 154 L N 2.754 123.962 121.223 -0.025 0.000 2.462 154 L HA 0.182 4.522 4.340 0.001 0.000 0.272 154 L C -0.030 176.853 176.870 0.023 0.000 1.166 154 L CA 0.700 55.545 54.840 0.009 0.000 0.880 154 L CB 0.323 42.386 42.059 0.008 0.000 1.142 154 L HN 0.659 nan 8.230 nan 0.000 0.473 155 Q N 3.712 123.553 119.800 0.069 0.000 2.241 155 Q HA 0.460 4.801 4.340 0.001 0.000 0.254 155 Q C -0.701 175.351 176.000 0.086 0.000 0.917 155 Q CA -0.191 55.652 55.803 0.067 0.000 0.919 155 Q CB 1.676 30.466 28.738 0.086 0.000 1.237 155 Q HN 0.712 nan 8.270 nan 0.000 0.434 156 S N -0.269 115.463 115.700 0.053 0.000 2.572 156 S HA 0.590 5.061 4.470 0.001 0.000 0.274 156 S C 0.372 174.994 174.600 0.037 0.000 1.150 156 S CA 0.431 58.664 58.200 0.054 0.000 0.944 156 S CB 0.962 64.186 63.200 0.040 0.000 1.071 156 S HN 0.866 nan 8.310 nan 0.000 0.479 157 G N 3.919 112.744 108.800 0.040 0.000 2.195 157 G HA2 -0.245 3.715 3.960 0.001 0.000 0.246 157 G HA3 -0.245 3.715 3.960 0.001 0.000 0.246 157 G C 0.159 175.068 174.900 0.015 0.000 0.984 157 G CA 0.484 45.600 45.100 0.027 0.000 0.633 157 G HN 1.157 nan 8.290 nan 0.000 0.525 158 N N 0.276 118.979 118.700 0.005 0.000 2.338 158 N HA 0.413 5.153 4.740 0.001 0.000 0.251 158 N C 0.176 175.647 175.510 -0.066 0.000 1.199 158 N CA 0.610 53.644 53.050 -0.027 0.000 0.879 158 N CB 0.333 38.798 38.487 -0.036 0.000 1.159 158 N HN 1.006 nan 8.380 nan 0.000 0.514 159 S N -1.154 114.535 115.700 -0.019 0.000 2.588 159 S HA 0.640 5.110 4.470 0.001 0.000 0.275 159 S C -1.093 173.546 174.600 0.064 0.000 1.130 159 S CA -0.752 57.442 58.200 -0.010 0.000 0.855 159 S CB 2.470 65.698 63.200 0.048 0.000 1.116 159 S HN 0.133 nan 8.310 nan 0.000 0.472 160 Q N 0.326 120.179 119.800 0.087 0.000 2.416 160 Q HA 0.561 4.902 4.340 0.001 0.000 0.281 160 Q C -1.486 174.592 176.000 0.130 0.000 1.067 160 Q CA -0.763 55.095 55.803 0.091 0.000 0.809 160 Q CB 2.749 31.520 28.738 0.054 0.000 1.418 160 Q HN 0.903 nan 8.270 nan 0.000 0.411 161 E N -0.374 119.896 120.200 0.117 0.000 2.429 161 E HA 0.788 5.138 4.350 0.001 0.000 0.276 161 E C -1.278 175.382 176.600 0.099 0.000 0.953 161 E CA -0.917 55.560 56.400 0.127 0.000 0.787 161 E CB 2.126 31.909 29.700 0.138 0.000 1.307 161 E HN 0.523 nan 8.360 nan 0.000 0.458 162 S N -0.091 115.673 115.700 0.106 0.000 2.570 162 S HA 0.649 5.120 4.470 0.001 0.000 0.270 162 S C -1.208 173.460 174.600 0.114 0.000 1.149 162 S CA -0.784 57.471 58.200 0.092 0.000 0.837 162 S CB 1.611 64.856 63.200 0.075 0.000 1.124 162 S HN 0.431 nan 8.310 nan 0.000 0.465 163 V N 2.195 122.173 119.914 0.106 0.000 2.680 163 V HA 0.687 4.807 4.120 0.001 0.000 0.309 163 V C 0.754 176.921 176.094 0.123 0.000 1.052 163 V CA -0.385 61.993 62.300 0.130 0.000 0.908 163 V CB 1.905 33.790 31.823 0.103 0.000 1.001 163 V HN 1.201 nan 8.190 nan 0.000 0.431 164 T N 0.831 115.467 114.554 0.137 0.000 2.754 164 T HA 0.397 4.747 4.350 0.001 0.000 0.286 164 T C -0.001 174.803 174.700 0.174 0.000 0.997 164 T CA -0.654 61.515 62.100 0.115 0.000 0.982 164 T CB 0.848 69.758 68.868 0.071 0.000 1.027 164 T HN 0.596 nan 8.240 nan 0.000 0.529 165 E N 0.603 120.868 120.200 0.108 0.000 2.345 165 E HA 0.134 4.484 4.350 0.001 0.000 0.259 165 E C 0.232 176.815 176.600 -0.027 0.000 1.117 165 E CA -0.391 56.074 56.400 0.108 0.000 0.913 165 E CB 0.545 30.277 29.700 0.054 0.000 1.057 165 E HN 0.620 nan 8.360 nan 0.000 0.432 166 Q N 1.297 120.988 119.800 -0.181 0.000 2.304 166 Q HA -0.083 4.258 4.340 0.001 0.000 0.301 166 Q C 0.069 175.899 176.000 -0.284 0.000 1.063 166 Q CA 0.483 55.989 55.803 -0.494 0.000 0.947 166 Q CB 0.424 28.869 28.738 -0.488 0.000 1.201 166 Q HN 0.337 nan 8.270 nan 0.000 0.389 167 D N 0.846 121.071 120.400 -0.291 0.000 2.443 167 D HA -0.063 4.578 4.640 0.001 0.000 0.239 167 D C 0.792 176.993 176.300 -0.164 0.000 1.136 167 D CA 0.320 54.213 54.000 -0.179 0.000 0.879 167 D CB 1.002 41.706 40.800 -0.160 0.000 1.195 167 D HN 0.638 nan 8.370 nan 0.000 0.443 168 S N 3.407 119.041 115.700 -0.111 0.000 2.402 168 S HA -0.203 4.268 4.470 0.001 0.000 0.229 168 S C 1.553 176.097 174.600 -0.094 0.000 1.021 168 S CA 1.044 59.188 58.200 -0.094 0.000 0.974 168 S CB -0.100 63.066 63.200 -0.057 0.000 0.800 168 S HN 0.713 nan 8.310 nan 0.000 0.484 169 K N 1.260 121.607 120.400 -0.088 0.000 2.313 169 K HA 0.110 4.431 4.320 0.001 0.000 0.197 169 K C 0.751 177.293 176.600 -0.096 0.000 1.061 169 K CA 1.032 57.272 56.287 -0.078 0.000 0.980 169 K CB -0.147 32.320 32.500 -0.055 0.000 0.888 169 K HN 0.509 nan 8.250 nan 0.000 0.502 170 D N -0.196 120.134 120.400 -0.116 0.000 2.469 170 D HA 0.104 4.745 4.640 0.001 0.000 0.213 170 D C -0.211 175.973 176.300 -0.194 0.000 1.135 170 D CA -0.148 53.774 54.000 -0.130 0.000 0.834 170 D CB 0.756 41.499 40.800 -0.095 0.000 1.009 170 D HN 0.041 nan 8.370 nan 0.000 0.507 171 S N -0.695 114.863 115.700 -0.235 0.000 3.445 171 S HA -0.200 4.270 4.470 0.001 0.000 0.319 171 S C 0.627 175.004 174.600 -0.372 0.000 1.209 171 S CA 1.142 59.145 58.200 -0.328 0.000 0.934 171 S CB -2.575 60.408 63.200 -0.361 0.000 0.999 171 S HN 0.849 nan 8.310 nan 0.000 0.582 172 T N -1.487 112.883 114.554 -0.306 0.000 2.897 172 T HA 0.747 5.098 4.350 0.001 0.000 0.278 172 T C -0.226 174.178 174.700 -0.492 0.000 0.981 172 T CA -0.597 61.338 62.100 -0.276 0.000 0.973 172 T CB 0.938 69.721 68.868 -0.142 0.000 1.092 172 T HN 0.156 nan 8.240 nan 0.000 0.543 173 Y N -0.864 119.192 120.300 -0.407 0.000 2.587 173 Y HA 0.678 5.230 4.550 0.002 0.000 0.337 173 Y C 0.492 175.943 175.900 -0.748 0.000 1.065 173 Y CA -0.873 56.892 58.100 -0.559 0.000 1.126 173 Y CB 2.538 40.567 38.460 -0.719 0.000 1.279 173 Y HN 0.762 nan 8.280 nan 0.000 0.489 174 S N 1.472 117.072 115.700 -0.168 0.000 2.569 174 S HA 0.689 5.160 4.470 0.001 0.000 0.280 174 S C -1.802 172.967 174.600 0.283 0.000 1.111 174 S CA -0.764 57.493 58.200 0.096 0.000 0.887 174 S CB 1.784 65.052 63.200 0.113 0.000 1.095 174 S HN 0.566 nan 8.310 nan 0.000 0.476 175 L N 1.764 123.260 121.223 0.455 0.000 2.408 175 L HA 0.798 5.138 4.340 0.001 0.000 0.268 175 L C -0.896 176.120 176.870 0.244 0.000 0.986 175 L CA -0.164 54.879 54.840 0.337 0.000 0.820 175 L CB 2.034 44.315 42.059 0.371 0.000 1.303 175 L HN 0.663 nan 8.230 nan 0.000 0.411 176 S N 2.563 118.380 115.700 0.196 0.000 2.519 176 S HA 0.650 5.121 4.470 0.001 0.000 0.309 176 S C -1.062 173.657 174.600 0.198 0.000 1.100 176 S CA -0.375 57.941 58.200 0.192 0.000 1.059 176 S CB 1.568 64.859 63.200 0.151 0.000 1.008 176 S HN 0.677 nan 8.310 nan 0.000 0.478 177 S N 3.185 119.042 115.700 0.262 0.000 2.521 177 S HA 0.725 5.196 4.470 0.001 0.000 0.295 177 S C -0.994 173.882 174.600 0.461 0.000 1.098 177 S CA -0.392 58.016 58.200 0.347 0.000 0.999 177 S CB 1.385 64.820 63.200 0.391 0.000 1.034 177 S HN 0.718 nan 8.310 nan 0.000 0.483 178 T N 4.825 119.558 114.554 0.297 0.000 2.786 178 T HA 0.462 4.812 4.350 0.001 0.000 0.283 178 T C -0.904 173.719 174.700 -0.129 0.000 0.992 178 T CA -0.409 61.763 62.100 0.121 0.000 0.954 178 T CB 1.052 69.945 68.868 0.043 0.000 0.934 178 T HN 0.553 nan 8.240 nan 0.000 0.440 179 L N 3.861 124.755 121.223 -0.549 0.000 2.282 179 L HA 0.648 4.988 4.340 0.001 0.000 0.288 179 L C -0.361 176.264 176.870 -0.409 0.000 1.033 179 L CA 0.264 54.627 54.840 -0.796 0.000 0.807 179 L CB 1.134 42.194 42.059 -1.665 0.000 1.209 179 L HN 0.580 nan 8.230 nan 0.000 0.423 180 T N 6.185 120.592 114.554 -0.245 0.000 2.812 180 T HA 0.745 5.096 4.350 0.001 0.000 0.282 180 T C -0.814 173.831 174.700 -0.092 0.000 0.990 180 T CA -0.300 61.709 62.100 -0.151 0.000 0.960 180 T CB 1.147 69.954 68.868 -0.101 0.000 0.948 180 T HN 0.340 nan 8.240 nan 0.000 0.438 181 L N 2.065 123.252 121.223 -0.060 0.000 2.350 181 L HA 0.640 4.981 4.340 0.001 0.000 0.260 181 L C 0.611 177.494 176.870 0.022 0.000 1.015 181 L CA -0.886 53.965 54.840 0.019 0.000 0.821 181 L CB 1.888 44.020 42.059 0.121 0.000 1.370 181 L HN 0.741 nan 8.230 nan 0.000 0.416 182 S N -0.268 115.462 115.700 0.051 0.000 2.584 182 S HA 0.166 4.636 4.470 0.001 0.000 0.270 182 S C 1.010 175.660 174.600 0.083 0.000 1.346 182 S CA -0.184 58.042 58.200 0.045 0.000 1.018 182 S CB 0.674 63.902 63.200 0.047 0.000 0.899 182 S HN 0.726 nan 8.310 nan 0.000 0.542 183 K N 1.138 121.576 120.400 0.064 0.000 2.063 183 K HA -0.161 4.159 4.320 0.001 0.000 0.208 183 K C 2.218 178.906 176.600 0.148 0.000 1.048 183 K CA 1.395 57.745 56.287 0.105 0.000 0.928 183 K CB -0.911 31.626 32.500 0.062 0.000 0.713 183 K HN 0.781 nan 8.250 nan 0.000 0.442 184 A N 1.572 124.449 122.820 0.095 0.000 1.883 184 A HA -0.212 4.108 4.320 0.001 0.000 0.217 184 A C 1.689 179.328 177.584 0.090 0.000 1.186 184 A CA 2.162 54.244 52.037 0.075 0.000 0.624 184 A CB -0.675 18.353 19.000 0.047 0.000 0.822 184 A HN 0.423 nan 8.150 nan 0.000 0.444 185 D N -2.010 118.466 120.400 0.127 0.000 2.144 185 D HA -0.121 4.519 4.640 0.001 0.000 0.200 185 D C 1.662 178.132 176.300 0.283 0.000 0.978 185 D CA 1.356 55.460 54.000 0.174 0.000 0.833 185 D CB -0.419 40.494 40.800 0.189 0.000 0.961 185 D HN 0.584 nan 8.370 nan 0.000 0.470 186 Y N 1.890 122.290 120.300 0.167 0.000 2.145 186 Y HA -0.153 4.397 4.550 0.001 0.000 0.286 186 Y C 1.703 177.739 175.900 0.226 0.000 1.145 186 Y CA 1.593 59.827 58.100 0.224 0.000 1.148 186 Y CB -0.118 38.381 38.460 0.064 0.000 0.981 186 Y HN -0.003 nan 8.280 nan 0.000 0.507 187 E N -0.198 120.036 120.200 0.057 0.000 2.478 187 E HA -0.113 4.238 4.350 0.001 0.000 0.198 187 E C 1.483 178.029 176.600 -0.091 0.000 1.046 187 E CA 0.549 56.913 56.400 -0.059 0.000 0.870 187 E CB -0.052 29.668 29.700 0.033 0.000 0.818 187 E HN 0.507 nan 8.360 nan 0.000 0.527 188 K N 0.154 120.481 120.400 -0.123 0.000 2.404 188 K HA 0.080 4.400 4.320 0.001 0.000 0.194 188 K C 0.239 176.510 176.600 -0.549 0.000 1.023 188 K CA 0.297 56.402 56.287 -0.304 0.000 1.094 188 K CB 0.389 32.673 32.500 -0.359 0.000 0.841 188 K HN 0.112 nan 8.250 nan 0.000 0.523 189 H N -0.688 118.354 119.070 -0.047 0.000 2.894 189 H HA 0.210 4.767 4.556 0.001 0.000 0.368 189 H C 0.276 175.533 175.328 -0.119 0.000 1.181 189 H CA -0.502 55.474 56.048 -0.121 0.000 1.146 189 H CB 2.374 32.004 29.762 -0.219 0.000 1.839 189 H HN -0.190 nan 8.280 nan 0.000 0.557 190 K N 0.549 120.921 120.400 -0.046 0.000 2.312 190 K HA 0.108 4.429 4.320 0.001 0.000 0.206 190 K C 0.010 176.551 176.600 -0.098 0.000 1.121 190 K CA 0.024 56.292 56.287 -0.031 0.000 0.923 190 K CB 0.540 33.026 32.500 -0.023 0.000 1.162 190 K HN 0.211 nan 8.250 nan 0.000 0.478 191 L N 2.287 123.359 121.223 -0.252 0.000 2.265 191 L HA 0.312 4.652 4.340 0.001 0.000 0.288 191 L C -1.676 174.857 176.870 -0.563 0.000 1.058 191 L CA -0.232 54.435 54.840 -0.288 0.000 0.809 191 L CB 0.479 42.425 42.059 -0.187 0.000 1.179 191 L HN 0.074 nan 8.230 nan 0.000 0.429 192 Y N 4.584 124.614 120.300 -0.449 0.000 2.328 192 Y HA 0.772 5.322 4.550 -0.000 0.000 0.336 192 Y C 0.199 175.930 175.900 -0.282 0.000 0.960 192 Y CA -0.360 57.488 58.100 -0.420 0.000 1.134 192 Y CB 1.865 39.845 38.460 -0.799 0.000 1.166 192 Y HN 0.774 nan 8.280 nan 0.000 0.464 193 A N 1.731 124.592 122.820 0.068 0.000 2.539 193 A HA 0.783 5.104 4.320 0.001 0.000 0.296 193 A C -1.281 176.294 177.584 -0.015 0.000 1.073 193 A CA -0.801 51.254 52.037 0.029 0.000 0.700 193 A CB 0.674 19.646 19.000 -0.046 0.000 1.296 193 A HN 0.941 nan 8.150 nan 0.000 0.405 194 c N 0.558 119.023 118.600 -0.225 0.000 2.346 194 c HA 0.802 5.372 4.570 0.001 0.000 0.326 194 c C -0.337 173.556 174.090 -0.328 0.000 1.224 194 c CA -0.642 55.367 56.329 -0.533 0.000 1.408 194 c CB 0.149 42.039 42.510 -1.034 0.000 2.089 194 c HN 0.974 nan 8.230 nan 0.000 0.456 195 E N 2.696 122.733 120.200 -0.270 0.000 2.146 195 E HA 0.598 4.948 4.350 0.001 0.000 0.282 195 E C -1.015 175.466 176.600 -0.199 0.000 0.989 195 E CA -0.366 55.922 56.400 -0.187 0.000 0.799 195 E CB 1.304 30.928 29.700 -0.128 0.000 1.088 195 E HN 0.719 nan 8.360 nan 0.000 0.397 196 V N 4.150 123.956 119.914 -0.180 0.000 2.459 196 V HA 0.393 4.513 4.120 0.001 0.000 0.295 196 V C 0.028 176.045 176.094 -0.128 0.000 1.029 196 V CA -0.630 61.564 62.300 -0.177 0.000 0.874 196 V CB 1.688 33.386 31.823 -0.209 0.000 0.985 196 V HN 0.861 nan 8.190 nan 0.000 0.438 197 T N 1.012 115.500 114.554 -0.110 0.000 2.841 197 T HA 0.686 5.036 4.350 0.001 0.000 0.283 197 T C -0.903 173.775 174.700 -0.036 0.000 1.000 197 T CA -0.619 61.439 62.100 -0.070 0.000 0.977 197 T CB 1.788 70.615 68.868 -0.069 0.000 0.979 197 T HN 0.839 nan 8.240 nan 0.000 0.446 198 H N 1.892 120.882 119.070 -0.132 0.000 3.079 198 H HA 0.185 4.741 4.556 -0.000 0.000 0.356 198 H C 0.688 175.974 175.328 -0.070 0.000 1.221 198 H CA -0.492 55.478 56.048 -0.131 0.000 1.185 198 H CB 2.452 32.103 29.762 -0.186 0.000 1.882 198 H HN 0.898 nan 8.280 nan 0.000 0.543 199 Q N 1.984 121.466 119.800 -0.529 0.000 2.368 199 Q HA -0.032 4.308 4.340 0.001 0.000 0.210 199 Q C 0.988 176.951 176.000 -0.062 0.000 0.982 199 Q CA 1.632 57.280 55.803 -0.259 0.000 0.884 199 Q CB -0.058 28.515 28.738 -0.275 0.000 0.933 199 Q HN 0.670 nan 8.270 nan 0.000 0.460 200 G N 0.921 109.815 108.800 0.156 0.000 2.985 200 G HA2 0.209 4.170 3.960 0.001 0.000 0.209 200 G HA3 0.209 4.170 3.960 0.001 0.000 0.209 200 G C 0.233 175.222 174.900 0.149 0.000 1.165 200 G CA -0.301 44.946 45.100 0.246 0.000 0.776 200 G HN 0.164 nan 8.290 nan 0.000 0.541 201 L N 1.301 122.591 121.223 0.113 0.000 2.313 201 L HA 0.242 4.582 4.340 0.001 0.000 0.283 201 L C 1.635 178.512 176.870 0.012 0.000 1.013 201 L CA -0.588 54.278 54.840 0.043 0.000 0.816 201 L CB 2.091 44.163 42.059 0.021 0.000 1.236 201 L HN 0.155 nan 8.230 nan 0.000 0.419 202 S N 0.399 116.101 115.700 0.004 0.000 2.447 202 S HA -0.015 4.456 4.470 0.001 0.000 0.233 202 S C 0.659 175.250 174.600 -0.014 0.000 1.006 202 S CA 0.476 58.673 58.200 -0.005 0.000 0.957 202 S CB -0.142 63.056 63.200 -0.004 0.000 0.773 202 S HN 0.712 nan 8.310 nan 0.000 0.507 203 S N -0.159 115.529 115.700 -0.019 0.000 2.570 203 S HA 0.670 5.140 4.470 0.001 0.000 0.270 203 S C -3.539 171.039 174.600 -0.038 0.000 1.149 203 S CA -1.634 56.550 58.200 -0.028 0.000 0.837 203 S CB 0.726 63.910 63.200 -0.027 0.000 1.124 203 S HN 0.022 nan 8.310 nan 0.000 0.465 204 P HA 0.279 nan 4.420 nan 0.000 0.265 204 P C -1.078 176.180 177.300 -0.070 0.000 1.193 204 P CA -0.306 62.757 63.100 -0.062 0.000 0.765 204 P CB 0.388 32.050 31.700 -0.064 0.000 0.823 205 V N 4.080 123.940 119.914 -0.090 0.000 2.398 205 V HA 0.327 4.447 4.120 0.001 0.000 0.286 205 V C 0.268 176.291 176.094 -0.118 0.000 1.026 205 V CA -0.018 62.221 62.300 -0.100 0.000 0.868 205 V CB 1.659 33.411 31.823 -0.118 0.000 0.982 205 V HN 0.528 nan 8.190 nan 0.000 0.443 206 T N 5.012 119.505 114.554 -0.102 0.000 2.829 206 T HA 0.562 4.912 4.350 0.001 0.000 0.280 206 T C -0.562 174.083 174.700 -0.093 0.000 0.999 206 T CA -0.690 61.348 62.100 -0.104 0.000 0.983 206 T CB 1.600 70.419 68.868 -0.082 0.000 0.968 206 T HN 0.493 nan 8.240 nan 0.000 0.446 207 K N 2.073 122.415 120.400 -0.097 0.000 2.345 207 K HA 0.729 5.049 4.320 0.001 0.000 0.255 207 K C -0.768 175.833 176.600 0.002 0.000 0.934 207 K CA -0.475 55.779 56.287 -0.055 0.000 0.801 207 K CB 1.216 33.666 32.500 -0.083 0.000 1.137 207 K HN 0.775 nan 8.250 nan 0.000 0.424 208 S N 1.907 117.641 115.700 0.057 0.000 2.656 208 S HA 0.851 5.321 4.470 0.001 0.000 0.273 208 S C -1.198 173.531 174.600 0.214 0.000 1.168 208 S CA -0.959 57.293 58.200 0.087 0.000 0.817 208 S CB 0.849 64.044 63.200 -0.008 0.000 1.146 208 S HN 0.551 nan 8.310 nan 0.000 0.475 209 F N -1.043 118.993 119.950 0.143 0.000 2.668 209 F HA 0.689 5.216 4.527 -0.000 0.000 0.309 209 F C -1.471 174.437 175.800 0.180 0.000 1.117 209 F CA -1.014 57.069 58.000 0.138 0.000 0.951 209 F CB 1.131 40.215 39.000 0.141 0.000 1.323 209 F HN 0.523 nan 8.300 nan 0.000 0.451 210 N N 2.153 121.048 118.700 0.325 0.000 2.419 210 N HA 0.260 5.000 4.740 0.001 0.000 0.277 210 N C -0.911 174.837 175.510 0.398 0.000 1.006 210 N CA -0.673 52.508 53.050 0.219 0.000 0.923 210 N CB 2.130 40.694 38.487 0.129 0.000 1.140 210 N HN 0.734 nan 8.380 nan 0.000 0.488 211 R N 1.046 121.770 120.500 0.373 0.000 2.504 211 R HA 0.071 4.412 4.340 0.001 0.000 0.291 211 R C 0.790 177.207 176.300 0.195 0.000 0.974 211 R CA 1.119 57.422 56.100 0.339 0.000 1.077 211 R CB -0.197 30.168 30.300 0.107 0.000 0.926 211 R HN 0.847 nan 8.270 nan 0.000 0.407 212 G N 2.811 111.720 108.800 0.181 0.000 2.149 212 G HA2 -0.301 3.659 3.960 0.001 0.000 0.235 212 G HA3 -0.301 3.659 3.960 0.001 0.000 0.235 212 G C 0.052 175.016 174.900 0.108 0.000 1.018 212 G CA 0.298 45.466 45.100 0.113 0.000 0.728 212 G HN 0.736 nan 8.290 nan 0.000 0.508 213 E N 0.000 120.286 120.200 0.143 0.000 2.725 213 E HA 0.000 4.350 4.350 0.001 0.000 0.291 213 E CA 0.000 56.474 56.400 0.124 0.000 0.976 213 E CB 0.000 29.804 29.700 0.173 0.000 0.812 213 E HN 0.000 nan 8.360 nan 0.000 0.440