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 1wws_1_C DATA FIRST_RESID 2 DATA SEQUENCE LXKVAEFERL FRQAAGLDVD KNDLKRVSDF LRNKLYDLLA VAERNAKYNG DATA SEQUENCE RDLIFEPDLP IAKGLQETLQ EFRRXDTALE LKPVLDALAA LPPLDLEVAE DATA SEQUENCE DVRNLLPELA GALVVAYARV LKELDPALKN PQTEHHERAE RVFNLLL 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 L HA 0.000 nan 4.340 nan 0.000 0.249 2 L C 0.000 176.797 176.870 -0.122 0.000 1.165 2 L CA 0.000 54.861 54.840 0.035 0.000 0.813 2 L CB 0.000 42.090 42.059 0.052 0.000 0.961 5 V N 1.025 121.067 119.914 0.213 0.000 2.380 5 V HA -0.329 3.791 4.120 0.001 0.000 0.251 5 V C 2.188 178.416 176.094 0.223 0.000 1.063 5 V CA 2.691 65.153 62.300 0.271 0.000 1.055 5 V CB -0.769 31.144 31.823 0.150 0.000 0.657 5 V HN 0.956 nan 8.190 nan 0.000 0.455 6 A N -0.300 122.600 122.820 0.134 0.000 1.902 6 A HA -0.256 4.064 4.320 0.001 0.000 0.217 6 A C 2.195 179.842 177.584 0.105 0.000 1.181 6 A CA 1.978 54.077 52.037 0.104 0.000 0.623 6 A CB -0.431 18.608 19.000 0.064 0.000 0.818 6 A HN 0.650 nan 8.150 nan 0.000 0.443 7 E N -1.274 118.963 120.200 0.061 0.000 2.072 7 E HA -0.135 4.215 4.350 0.001 0.000 0.191 7 E C 1.719 178.352 176.600 0.054 0.000 0.985 7 E CA 1.137 57.540 56.400 0.006 0.000 0.801 7 E CB -0.296 29.338 29.700 -0.109 0.000 0.750 7 E HN 0.625 nan 8.360 nan 0.000 0.452 8 F N 1.509 121.515 119.950 0.094 0.000 2.095 8 F HA -0.189 4.338 4.527 0.000 0.000 0.298 8 F C 2.476 178.440 175.800 0.273 0.000 1.104 8 F CA 1.520 59.615 58.000 0.159 0.000 1.232 8 F CB -0.466 38.646 39.000 0.186 0.000 0.987 8 F HN -0.028 nan 8.300 nan 0.000 0.475 9 E N 0.223 120.670 120.200 0.411 0.000 2.033 9 E HA -0.268 4.082 4.350 0.001 0.000 0.199 9 E C 2.352 179.107 176.600 0.258 0.000 1.011 9 E CA 1.579 58.156 56.400 0.295 0.000 0.815 9 E CB -0.170 29.640 29.700 0.183 0.000 0.755 9 E HN -0.018 nan 8.360 nan 0.000 0.451 10 R N 0.262 120.871 120.500 0.182 0.000 2.091 10 R HA -0.060 4.281 4.340 0.001 0.000 0.238 10 R C 2.361 178.744 176.300 0.138 0.000 1.136 10 R CA 1.535 57.715 56.100 0.134 0.000 0.959 10 R CB -0.864 29.489 30.300 0.089 0.000 0.856 10 R HN 0.336 nan 8.270 nan 0.000 0.437 11 L N -0.748 120.554 121.223 0.131 0.000 2.046 11 L HA -0.157 4.183 4.340 0.001 0.000 0.208 11 L C 2.154 179.060 176.870 0.060 0.000 1.077 11 L CA 1.361 56.243 54.840 0.070 0.000 0.747 11 L CB -0.435 41.619 42.059 -0.009 0.000 0.896 11 L HN 0.156 nan 8.230 nan 0.000 0.432 12 F N -0.472 119.572 119.950 0.156 0.000 2.269 12 F HA -0.184 4.343 4.527 0.001 0.000 0.301 12 F C 2.755 178.617 175.800 0.103 0.000 1.082 12 F CA 1.126 59.212 58.000 0.143 0.000 1.360 12 F CB -0.312 38.775 39.000 0.145 0.000 1.041 12 F HN -0.032 nan 8.300 nan 0.000 0.512 13 R N 0.549 121.204 120.500 0.258 0.000 2.062 13 R HA -0.066 4.274 4.340 0.001 0.000 0.226 13 R C 2.033 178.403 176.300 0.117 0.000 1.125 13 R CA 1.405 57.603 56.100 0.163 0.000 0.966 13 R CB -0.654 29.722 30.300 0.128 0.000 0.861 13 R HN 0.328 nan 8.270 nan 0.000 0.433 14 Q N -0.676 119.185 119.800 0.101 0.000 2.230 14 Q HA 0.001 4.342 4.340 0.001 0.000 0.202 14 Q C 1.854 177.896 176.000 0.071 0.000 0.963 14 Q CA 1.345 57.190 55.803 0.070 0.000 0.866 14 Q CB 0.094 28.865 28.738 0.054 0.000 0.931 14 Q HN 0.320 nan 8.270 nan 0.000 0.452 15 A N 0.458 123.330 122.820 0.086 0.000 1.878 15 A HA 0.240 4.561 4.320 0.001 0.000 0.213 15 A C 1.613 179.253 177.584 0.093 0.000 1.192 15 A CA 1.254 53.341 52.037 0.082 0.000 0.619 15 A CB 0.173 19.209 19.000 0.061 0.000 0.837 15 A HN 0.268 nan 8.150 nan 0.000 0.446 16 A N -2.138 120.755 122.820 0.121 0.000 2.524 16 A HA 0.485 4.805 4.320 0.001 0.000 0.267 16 A C 1.145 178.789 177.584 0.099 0.000 0.881 16 A CA 0.750 52.851 52.037 0.106 0.000 1.077 16 A CB -0.810 18.263 19.000 0.121 0.000 1.220 16 A HN 1.871 nan 8.150 nan 0.000 0.488 17 G N 0.420 109.279 108.800 0.099 0.000 2.422 17 G HA2 -0.238 3.723 3.960 0.001 0.000 0.301 17 G HA3 -0.238 3.723 3.960 0.001 0.000 0.301 17 G C 0.082 175.030 174.900 0.079 0.000 0.981 17 G CA 1.122 46.271 45.100 0.081 0.000 0.994 17 G HN 0.655 nan 8.290 nan 0.000 0.514 18 L N -0.893 120.406 121.223 0.125 0.000 2.332 18 L HA 0.664 5.004 4.340 0.001 0.000 0.269 18 L C -0.176 176.736 176.870 0.070 0.000 1.016 18 L CA -1.074 53.818 54.840 0.086 0.000 0.809 18 L CB 1.653 43.782 42.059 0.117 0.000 1.280 18 L HN 0.121 nan 8.230 nan 0.000 0.447 19 D N 1.275 121.671 120.400 -0.007 0.000 2.454 19 D HA 0.268 4.908 4.640 0.001 0.000 0.247 19 D C -1.213 175.027 176.300 -0.100 0.000 1.129 19 D CA -0.206 53.780 54.000 -0.023 0.000 0.877 19 D CB 1.729 42.523 40.800 -0.009 0.000 1.082 19 D HN 0.135 nan 8.370 nan 0.000 0.537 20 V N 3.539 123.343 119.914 -0.184 0.000 2.407 20 V HA 0.345 4.466 4.120 0.001 0.000 0.278 20 V C -0.572 175.436 176.094 -0.143 0.000 1.037 20 V CA -0.595 61.543 62.300 -0.270 0.000 0.900 20 V CB 1.283 32.695 31.823 -0.684 0.000 0.983 20 V HN 0.420 nan 8.190 nan 0.000 0.459 21 D N 5.598 125.941 120.400 -0.095 0.000 2.425 21 D HA 0.101 4.741 4.640 0.001 0.000 0.247 21 D C 1.218 177.460 176.300 -0.097 0.000 1.147 21 D CA 0.058 54.016 54.000 -0.069 0.000 0.879 21 D CB 1.149 41.922 40.800 -0.046 0.000 1.179 21 D HN 0.727 nan 8.370 nan 0.000 0.456 22 K N 1.587 121.946 120.400 -0.068 0.000 2.442 22 K HA -0.168 4.153 4.320 0.001 0.000 0.200 22 K C 0.594 177.135 176.600 -0.098 0.000 1.045 22 K CA 0.879 57.122 56.287 -0.073 0.000 0.937 22 K CB 0.012 32.493 32.500 -0.030 0.000 0.757 22 K HN 0.208 nan 8.250 nan 0.000 0.474 23 N N 1.355 120.000 118.700 -0.092 0.000 2.376 23 N HA -0.078 4.663 4.740 0.001 0.000 0.177 23 N C 0.795 176.219 175.510 -0.143 0.000 1.024 23 N CA 1.008 54.001 53.050 -0.094 0.000 0.893 23 N CB 0.032 38.479 38.487 -0.066 0.000 0.980 23 N HN 0.320 nan 8.380 nan 0.000 0.439 24 D N 0.820 121.111 120.400 -0.182 0.000 2.305 24 D HA 0.088 4.728 4.640 0.001 0.000 0.206 24 D C 2.109 178.170 176.300 -0.398 0.000 0.974 24 D CA -0.015 53.802 54.000 -0.304 0.000 0.871 24 D CB 0.276 40.895 40.800 -0.302 0.000 0.947 24 D HN 0.193 nan 8.370 nan 0.000 0.516 25 L N 0.877 121.888 121.223 -0.352 0.000 2.079 25 L HA -0.195 4.145 4.340 0.001 0.000 0.210 25 L C 2.515 179.116 176.870 -0.449 0.000 1.081 25 L CA 1.168 55.713 54.840 -0.491 0.000 0.752 25 L CB -0.339 41.437 42.059 -0.472 0.000 0.896 25 L HN -0.027 nan 8.230 nan 0.000 0.433 26 K N 0.836 121.066 120.400 -0.284 0.000 2.063 26 K HA -0.239 4.082 4.320 0.001 0.000 0.208 26 K C 2.289 178.778 176.600 -0.186 0.000 1.048 26 K CA 1.919 58.089 56.287 -0.194 0.000 0.928 26 K CB 0.018 32.441 32.500 -0.128 0.000 0.713 26 K HN 0.356 nan 8.250 nan 0.000 0.442 27 R N -0.442 119.924 120.500 -0.223 0.000 2.090 27 R HA -0.022 4.319 4.340 0.001 0.000 0.228 27 R C 1.957 178.136 176.300 -0.201 0.000 1.110 27 R CA 1.196 57.181 56.100 -0.190 0.000 0.973 27 R CB -0.664 29.500 30.300 -0.226 0.000 0.869 27 R HN -0.057 nan 8.270 nan 0.000 0.440 28 V N 0.950 120.658 119.914 -0.343 0.000 2.358 28 V HA -0.241 3.879 4.120 0.001 0.000 0.246 28 V C 2.585 178.548 176.094 -0.218 0.000 1.047 28 V CA 2.078 64.146 62.300 -0.386 0.000 1.035 28 V CB -0.416 31.111 31.823 -0.493 0.000 0.658 28 V HN 0.566 nan 8.190 nan 0.000 0.452 29 S N -0.125 115.432 115.700 -0.239 0.000 2.353 29 S HA -0.250 4.220 4.470 0.001 0.000 0.222 29 S C 1.786 176.398 174.600 0.020 0.000 1.035 29 S CA 2.051 60.235 58.200 -0.027 0.000 1.025 29 S CB -0.467 62.720 63.200 -0.021 0.000 0.902 29 S HN 0.645 nan 8.310 nan 0.000 0.440 30 D N 0.194 120.587 120.400 -0.012 0.000 2.123 30 D HA -0.069 4.572 4.640 0.001 0.000 0.196 30 D C 1.544 177.873 176.300 0.049 0.000 0.992 30 D CA 0.965 54.971 54.000 0.012 0.000 0.833 30 D CB -0.527 40.273 40.800 0.000 0.000 0.954 30 D HN 0.489 nan 8.370 nan 0.000 0.455 31 F N 1.140 121.039 119.950 -0.085 0.000 2.102 31 F HA -0.088 4.439 4.527 0.000 0.000 0.298 31 F C 2.077 177.864 175.800 -0.022 0.000 1.105 31 F CA 1.173 59.139 58.000 -0.057 0.000 1.239 31 F CB -0.292 38.652 39.000 -0.095 0.000 0.991 31 F HN -0.106 nan 8.300 nan 0.000 0.474 32 L N -0.051 121.136 121.223 -0.060 0.000 2.156 32 L HA -0.142 4.198 4.340 0.001 0.000 0.208 32 L C 2.682 179.514 176.870 -0.063 0.000 1.095 32 L CA 1.260 56.042 54.840 -0.096 0.000 0.770 32 L CB -0.777 41.281 42.059 -0.002 0.000 0.914 32 L HN 0.130 nan 8.230 nan 0.000 0.439 33 R N 0.713 121.200 120.500 -0.022 0.000 2.081 33 R HA -0.165 4.175 4.340 0.001 0.000 0.235 33 R C 1.968 178.268 176.300 0.000 0.000 1.131 33 R CA 1.693 57.795 56.100 0.003 0.000 0.960 33 R CB -0.115 30.192 30.300 0.011 0.000 0.856 33 R HN 0.387 nan 8.270 nan 0.000 0.436 34 N N 0.780 119.449 118.700 -0.053 0.000 2.188 34 N HA -0.125 4.616 4.740 0.001 0.000 0.184 34 N C 1.482 176.976 175.510 -0.026 0.000 1.018 34 N CA 1.000 54.028 53.050 -0.036 0.000 0.858 34 N CB -0.114 38.324 38.487 -0.081 0.000 0.989 34 N HN 0.152 nan 8.380 nan 0.000 0.426 35 K N 0.824 121.136 120.400 -0.148 0.000 2.097 35 K HA -0.035 4.285 4.320 0.001 0.000 0.205 35 K C 1.925 178.513 176.600 -0.019 0.000 1.050 35 K CA 0.338 56.560 56.287 -0.108 0.000 0.938 35 K CB -0.610 31.808 32.500 -0.138 0.000 0.718 35 K HN 0.157 nan 8.250 nan 0.000 0.442 36 L N 0.226 121.450 121.223 0.001 0.000 2.093 36 L HA -0.135 4.205 4.340 0.001 0.000 0.208 36 L C 2.278 179.165 176.870 0.029 0.000 1.085 36 L CA 1.521 56.368 54.840 0.011 0.000 0.755 36 L CB -0.728 41.338 42.059 0.012 0.000 0.904 36 L HN 0.139 nan 8.230 nan 0.000 0.435 37 Y N 0.443 120.714 120.300 -0.047 0.000 2.181 37 Y HA -0.244 4.306 4.550 0.001 0.000 0.288 37 Y C 2.152 178.031 175.900 -0.035 0.000 1.146 37 Y CA 2.060 60.137 58.100 -0.038 0.000 1.164 37 Y CB -0.289 38.149 38.460 -0.036 0.000 0.982 37 Y HN 0.310 nan 8.280 nan 0.000 0.515 38 D N 0.173 120.589 120.400 0.025 0.000 2.178 38 D HA -0.175 4.466 4.640 0.001 0.000 0.201 38 D C 2.259 178.495 176.300 -0.106 0.000 0.980 38 D CA 1.371 55.343 54.000 -0.046 0.000 0.842 38 D CB -0.354 40.455 40.800 0.014 0.000 0.948 38 D HN 0.418 nan 8.370 nan 0.000 0.472 39 L N 0.035 121.206 121.223 -0.086 0.000 2.056 39 L HA -0.112 4.228 4.340 0.001 0.000 0.207 39 L C 2.464 179.263 176.870 -0.118 0.000 1.078 39 L CA 0.660 55.451 54.840 -0.081 0.000 0.749 39 L CB -0.301 41.725 42.059 -0.054 0.000 0.901 39 L HN 0.039 nan 8.230 nan 0.000 0.433 40 L N -0.598 120.520 121.223 -0.175 0.000 2.141 40 L HA -0.133 4.207 4.340 0.001 0.000 0.209 40 L C 2.815 179.526 176.870 -0.266 0.000 1.094 40 L CA 0.851 55.565 54.840 -0.211 0.000 0.763 40 L CB -0.599 41.314 42.059 -0.243 0.000 0.908 40 L HN 0.224 nan 8.230 nan 0.000 0.437 41 A N -0.351 122.251 122.820 -0.363 0.000 1.898 41 A HA -0.121 4.200 4.320 0.001 0.000 0.216 41 A C 2.304 179.797 177.584 -0.151 0.000 1.181 41 A CA 1.465 53.321 52.037 -0.302 0.000 0.620 41 A CB -0.697 18.116 19.000 -0.312 0.000 0.819 41 A HN 0.165 nan 8.150 nan 0.000 0.442 42 V N -0.014 119.827 119.914 -0.121 0.000 2.407 42 V HA -0.236 3.884 4.120 0.001 0.000 0.248 42 V C 3.040 179.094 176.094 -0.066 0.000 1.055 42 V CA 1.808 64.061 62.300 -0.077 0.000 1.049 42 V CB -1.197 30.586 31.823 -0.066 0.000 0.662 42 V HN 0.608 nan 8.190 nan 0.000 0.455 43 A N -0.271 122.503 122.820 -0.076 0.000 1.908 43 A HA -0.296 4.025 4.320 0.001 0.000 0.218 43 A C 2.310 179.870 177.584 -0.040 0.000 1.181 43 A CA 2.089 54.096 52.037 -0.051 0.000 0.627 43 A CB -0.519 18.444 19.000 -0.062 0.000 0.818 43 A HN 0.641 nan 8.150 nan 0.000 0.445 44 E N -0.381 119.779 120.200 -0.066 0.000 2.077 44 E HA -0.246 4.104 4.350 0.001 0.000 0.193 44 E C 2.288 178.881 176.600 -0.011 0.000 0.989 44 E CA 1.215 57.587 56.400 -0.047 0.000 0.800 44 E CB -0.185 29.474 29.700 -0.069 0.000 0.746 44 E HN 0.599 nan 8.360 nan 0.000 0.452 45 R N 0.153 120.644 120.500 -0.015 0.000 2.081 45 R HA -0.133 4.207 4.340 0.001 0.000 0.235 45 R C 1.978 178.310 176.300 0.052 0.000 1.131 45 R CA 1.705 57.813 56.100 0.013 0.000 0.960 45 R CB -0.083 30.211 30.300 -0.010 0.000 0.856 45 R HN 0.195 nan 8.270 nan 0.000 0.436 46 N N 0.466 119.184 118.700 0.031 0.000 2.188 46 N HA -0.110 4.631 4.740 0.001 0.000 0.184 46 N C 1.554 177.147 175.510 0.140 0.000 1.018 46 N CA 1.359 54.451 53.050 0.070 0.000 0.858 46 N CB -0.316 38.184 38.487 0.022 0.000 0.989 46 N HN 0.289 nan 8.380 nan 0.000 0.426 47 A N 1.611 124.486 122.820 0.092 0.000 1.902 47 A HA -0.133 4.187 4.320 0.001 0.000 0.217 47 A C 2.134 179.776 177.584 0.098 0.000 1.181 47 A CA 1.354 53.452 52.037 0.101 0.000 0.623 47 A CB -0.340 18.693 19.000 0.056 0.000 0.818 47 A HN 0.231 nan 8.150 nan 0.000 0.443 48 K N -1.805 118.645 120.400 0.083 0.000 2.097 48 K HA -0.141 4.179 4.320 0.001 0.000 0.205 48 K C 1.944 178.597 176.600 0.088 0.000 1.050 48 K CA 1.539 57.867 56.287 0.069 0.000 0.938 48 K CB -0.361 32.172 32.500 0.055 0.000 0.718 48 K HN 0.645 nan 8.250 nan 0.000 0.442 49 Y N 2.158 122.464 120.300 0.009 0.000 2.207 49 Y HA -0.167 4.383 4.550 0.000 0.000 0.287 49 Y C 1.353 177.260 175.900 0.012 0.000 1.156 49 Y CA 1.392 59.497 58.100 0.008 0.000 1.182 49 Y CB 0.020 38.484 38.460 0.005 0.000 0.979 49 Y HN 0.050 nan 8.280 nan 0.000 0.521 50 N N 0.304 119.051 118.700 0.079 0.000 2.370 50 N HA 0.079 4.819 4.740 0.001 0.000 0.198 50 N C 0.861 176.356 175.510 -0.025 0.000 1.156 50 N CA 0.940 53.989 53.050 -0.001 0.000 0.839 50 N CB 0.055 38.608 38.487 0.111 0.000 0.989 50 N HN 0.516 nan 8.380 nan 0.000 0.468 51 G N 1.456 110.238 108.800 -0.031 0.000 2.273 51 G HA2 -0.308 3.652 3.960 0.001 0.000 0.280 51 G HA3 -0.308 3.652 3.960 0.001 0.000 0.280 51 G C -0.001 174.912 174.900 0.021 0.000 1.047 51 G CA 0.096 45.185 45.100 -0.018 0.000 0.869 51 G HN 0.324 nan 8.290 nan 0.000 0.502 52 R N -0.795 119.737 120.500 0.053 0.000 2.778 52 R HA 0.466 4.806 4.340 0.001 0.000 0.277 52 R C -0.254 176.084 176.300 0.063 0.000 0.977 52 R CA -0.871 55.282 56.100 0.088 0.000 0.950 52 R CB 0.989 31.390 30.300 0.169 0.000 1.165 52 R HN 0.066 nan 8.270 nan 0.000 0.474 53 D N 1.417 121.853 120.400 0.060 0.000 2.368 53 D HA 0.141 4.781 4.640 0.001 0.000 0.218 53 D C -0.177 176.115 176.300 -0.013 0.000 1.112 53 D CA 0.410 54.423 54.000 0.022 0.000 0.834 53 D CB 0.655 41.467 40.800 0.020 0.000 0.953 53 D HN 0.180 nan 8.370 nan 0.000 0.505 54 L N 0.629 121.838 121.223 -0.023 0.000 2.445 54 L HA 0.421 4.762 4.340 0.001 0.000 0.262 54 L C -1.330 175.349 176.870 -0.317 0.000 0.974 54 L CA -0.770 53.946 54.840 -0.206 0.000 0.822 54 L CB 2.657 44.539 42.059 -0.296 0.000 1.339 54 L HN -0.286 nan 8.230 nan 0.000 0.409 55 I N 3.576 123.914 120.570 -0.386 0.000 2.342 55 I HA 0.301 4.471 4.170 0.001 0.000 0.291 55 I C -0.873 174.956 176.117 -0.481 0.000 1.010 55 I CA -0.035 61.097 61.300 -0.281 0.000 1.308 55 I CB 0.849 38.750 38.000 -0.164 0.000 1.400 55 I HN 0.345 nan 8.210 nan 0.000 0.488 56 F N 3.234 123.180 119.950 -0.006 0.000 2.575 56 F HA 0.260 4.788 4.527 0.001 0.000 0.330 56 F C 1.470 177.266 175.800 -0.007 0.000 1.056 56 F CA -0.689 57.308 58.000 -0.005 0.000 0.964 56 F CB 1.117 40.117 39.000 -0.000 0.000 1.258 56 F HN 0.489 nan 8.300 nan 0.000 0.484 57 E N 1.291 121.610 120.200 0.198 0.000 2.114 57 E HA -0.208 4.142 4.350 0.001 0.000 0.199 57 E C -0.979 175.668 176.600 0.077 0.000 1.008 57 E CA 1.925 58.384 56.400 0.099 0.000 0.810 57 E CB -0.772 28.977 29.700 0.082 0.000 0.739 57 E HN 0.389 nan 8.360 nan 0.000 0.456 58 P HA -0.115 nan 4.420 nan 0.000 0.221 58 P C 0.351 177.681 177.300 0.051 0.000 1.145 58 P CA 1.185 64.319 63.100 0.056 0.000 0.795 58 P CB 0.021 31.750 31.700 0.049 0.000 0.775 59 D N -1.213 119.231 120.400 0.072 0.000 2.219 59 D HA -0.048 4.592 4.640 0.001 0.000 0.205 59 D C 0.677 176.981 176.300 0.007 0.000 0.970 59 D CA 0.734 54.761 54.000 0.046 0.000 0.851 59 D CB -0.141 40.694 40.800 0.058 0.000 0.943 59 D HN 0.111 nan 8.370 nan 0.000 0.488 60 L N 2.824 124.049 121.223 0.004 0.000 2.410 60 L HA 0.125 4.465 4.340 0.001 0.000 0.273 60 L C -1.853 175.006 176.870 -0.018 0.000 1.144 60 L CA -1.089 53.741 54.840 -0.017 0.000 0.863 60 L CB 0.284 42.334 42.059 -0.015 0.000 1.140 60 L HN -0.131 nan 8.230 nan 0.000 0.463 61 P HA 0.167 nan 4.420 nan 0.000 0.237 61 P C -0.226 177.057 177.300 -0.029 0.000 1.788 61 P CA -0.029 63.052 63.100 -0.031 0.000 1.061 61 P CB -0.174 31.502 31.700 -0.040 0.000 1.967 62 I N 1.716 122.273 120.570 -0.021 0.000 2.291 62 I HA 0.302 4.472 4.170 0.001 0.000 0.290 62 I C 1.079 177.185 176.117 -0.019 0.000 1.050 62 I CA -0.787 60.501 61.300 -0.020 0.000 1.245 62 I CB 1.197 39.191 38.000 -0.011 0.000 1.405 62 I HN 0.159 nan 8.210 nan 0.000 0.478 63 A N 6.166 128.970 122.820 -0.026 0.000 2.346 63 A HA 0.178 4.498 4.320 0.001 0.000 0.252 63 A C 1.495 179.068 177.584 -0.018 0.000 1.089 63 A CA -0.310 51.713 52.037 -0.025 0.000 0.797 63 A CB 0.423 19.404 19.000 -0.032 0.000 1.047 63 A HN 0.854 nan 8.150 nan 0.000 0.494 64 K N 0.599 120.990 120.400 -0.015 0.000 2.113 64 K HA -0.172 4.148 4.320 0.001 0.000 0.208 64 K C 1.802 178.397 176.600 -0.009 0.000 1.047 64 K CA 1.986 58.268 56.287 -0.009 0.000 0.928 64 K CB -0.521 31.974 32.500 -0.008 0.000 0.716 64 K HN 0.816 nan 8.250 nan 0.000 0.446 65 G N 1.298 110.088 108.800 -0.016 0.000 2.418 65 G HA2 -0.242 3.718 3.960 0.001 0.000 0.217 65 G HA3 -0.242 3.718 3.960 0.001 0.000 0.217 65 G C 1.446 176.337 174.900 -0.016 0.000 1.158 65 G CA 0.523 45.613 45.100 -0.017 0.000 0.771 65 G HN 0.285 nan 8.290 nan 0.000 0.545 66 L N -0.107 121.101 121.223 -0.025 0.000 2.093 66 L HA -0.075 4.265 4.340 0.001 0.000 0.208 66 L C 2.967 179.837 176.870 -0.000 0.000 1.085 66 L CA 1.752 56.579 54.840 -0.022 0.000 0.755 66 L CB -0.194 41.844 42.059 -0.036 0.000 0.904 66 L HN 0.309 nan 8.230 nan 0.000 0.435 67 Q N 0.409 120.210 119.800 0.001 0.000 2.084 67 Q HA -0.260 4.081 4.340 0.001 0.000 0.202 67 Q C 1.902 177.916 176.000 0.023 0.000 0.978 67 Q CA 1.968 57.779 55.803 0.012 0.000 0.844 67 Q CB 0.016 28.759 28.738 0.008 0.000 0.898 67 Q HN 0.487 nan 8.270 nan 0.000 0.426 68 E N -1.217 118.993 120.200 0.018 0.000 2.072 68 E HA -0.140 4.210 4.350 0.001 0.000 0.191 68 E C 1.906 178.530 176.600 0.039 0.000 0.985 68 E CA 1.529 57.943 56.400 0.024 0.000 0.801 68 E CB -0.018 29.692 29.700 0.016 0.000 0.750 68 E HN 0.357 nan 8.360 nan 0.000 0.452 69 T N 1.561 116.138 114.554 0.039 0.000 2.788 69 T HA -0.142 4.208 4.350 0.001 0.000 0.268 69 T C 1.788 176.545 174.700 0.096 0.000 1.044 69 T CA 0.789 62.926 62.100 0.061 0.000 1.139 69 T CB -0.178 68.719 68.868 0.048 0.000 0.867 69 T HN 0.050 nan 8.240 nan 0.000 0.454 70 L N 1.223 122.494 121.223 0.081 0.000 2.046 70 L HA -0.037 4.304 4.340 0.001 0.000 0.208 70 L C 2.465 179.427 176.870 0.154 0.000 1.077 70 L CA 1.832 56.743 54.840 0.118 0.000 0.747 70 L CB -0.802 41.299 42.059 0.071 0.000 0.896 70 L HN 0.220 nan 8.230 nan 0.000 0.432 71 Q N -0.899 118.956 119.800 0.091 0.000 2.084 71 Q HA -0.211 4.129 4.340 0.001 0.000 0.202 71 Q C 2.082 178.118 176.000 0.061 0.000 0.978 71 Q CA 1.612 57.454 55.803 0.065 0.000 0.844 71 Q CB -0.049 28.711 28.738 0.038 0.000 0.898 71 Q HN 0.529 nan 8.270 nan 0.000 0.426 72 E N -0.025 120.219 120.200 0.074 0.000 2.085 72 E HA -0.206 4.144 4.350 0.001 0.000 0.194 72 E C 1.706 178.351 176.600 0.075 0.000 0.994 72 E CA 1.059 57.497 56.400 0.064 0.000 0.801 72 E CB -0.363 29.382 29.700 0.075 0.000 0.743 72 E HN 0.396 nan 8.360 nan 0.000 0.453 73 F N 1.946 121.896 119.950 0.000 0.000 2.102 73 F HA -0.154 4.374 4.527 0.001 0.000 0.298 73 F C 2.242 178.036 175.800 -0.009 0.000 1.105 73 F CA 1.479 59.474 58.000 -0.007 0.000 1.239 73 F CB -0.133 38.861 39.000 -0.009 0.000 0.991 73 F HN -0.150 nan 8.300 nan 0.000 0.474 74 R N 0.151 120.576 120.500 -0.125 0.000 2.293 74 R HA -0.056 4.284 4.340 0.001 0.000 0.219 74 R C 0.933 177.108 176.300 -0.208 0.000 1.091 74 R CA 0.492 56.469 56.100 -0.204 0.000 1.004 74 R CB -0.202 30.086 30.300 -0.019 0.000 0.865 74 R HN 0.293 nan 8.270 nan 0.000 0.469 78 T N 0.705 115.085 114.554 -0.289 0.000 3.368 78 T HA 0.474 4.825 4.350 0.001 0.000 0.321 78 T C 0.587 175.236 174.700 -0.086 0.000 1.830 78 T CA -0.284 61.725 62.100 -0.153 0.000 1.494 78 T CB 0.589 69.409 68.868 -0.080 0.000 1.045 78 T HN 0.247 nan 8.240 nan 0.000 0.729 79 A N 3.102 125.884 122.820 -0.064 0.000 2.566 79 A HA 0.412 4.733 4.320 0.001 0.000 0.245 79 A C 0.244 177.870 177.584 0.070 0.000 1.056 79 A CA 0.148 52.194 52.037 0.014 0.000 0.757 79 A CB -0.109 18.887 19.000 -0.007 0.000 0.979 79 A HN 0.759 nan 8.150 nan 0.000 0.508 80 L N 1.646 122.945 121.223 0.126 0.000 2.334 80 L HA 0.462 4.802 4.340 0.001 0.000 0.272 80 L C 0.436 177.318 176.870 0.021 0.000 1.020 80 L CA -0.878 53.997 54.840 0.058 0.000 0.812 80 L CB 1.378 43.460 42.059 0.039 0.000 1.264 80 L HN 0.728 nan 8.230 nan 0.000 0.439 81 E N 0.394 120.589 120.200 -0.009 0.000 2.373 81 E HA 0.077 4.428 4.350 0.001 0.000 0.263 81 E C 0.284 176.876 176.600 -0.014 0.000 1.073 81 E CA -0.217 56.178 56.400 -0.009 0.000 0.894 81 E CB 1.261 30.954 29.700 -0.013 0.000 1.008 81 E HN 0.418 nan 8.360 nan 0.000 0.420 82 L N 3.890 125.109 121.223 -0.007 0.000 2.084 82 L HA 0.055 4.395 4.340 0.001 0.000 0.202 82 L C 1.769 178.634 176.870 -0.010 0.000 1.074 82 L CA 1.653 56.489 54.840 -0.008 0.000 0.757 82 L CB -0.474 41.584 42.059 -0.002 0.000 0.918 82 L HN 0.466 nan 8.230 nan 0.000 0.444 83 K N 0.234 120.631 120.400 -0.006 0.000 2.074 83 K HA -0.128 4.192 4.320 0.001 0.000 0.209 83 K C -0.567 176.030 176.600 -0.005 0.000 1.048 83 K CA 2.082 58.367 56.287 -0.004 0.000 0.926 83 K CB -1.512 30.988 32.500 -0.002 0.000 0.713 83 K HN 0.261 nan 8.250 nan 0.000 0.444 84 P HA -0.157 nan 4.420 nan 0.000 0.215 84 P C 1.248 178.544 177.300 -0.007 0.000 1.157 84 P CA 1.163 64.258 63.100 -0.007 0.000 0.868 84 P CB 0.055 31.743 31.700 -0.021 0.000 0.788 85 V N -0.593 119.310 119.914 -0.019 0.000 2.295 85 V HA -0.221 3.900 4.120 0.001 0.000 0.246 85 V C 2.458 178.553 176.094 0.000 0.000 1.049 85 V CA 1.631 63.921 62.300 -0.016 0.000 1.024 85 V CB -1.317 30.488 31.823 -0.031 0.000 0.648 85 V HN 0.070 nan 8.190 nan 0.000 0.447 86 L N -0.168 121.055 121.223 -0.000 0.000 2.046 86 L HA -0.194 4.147 4.340 0.001 0.000 0.208 86 L C 2.387 179.263 176.870 0.010 0.000 1.077 86 L CA 1.589 56.433 54.840 0.007 0.000 0.747 86 L CB -0.774 41.286 42.059 0.002 0.000 0.896 86 L HN 0.346 nan 8.230 nan 0.000 0.432 87 D N 0.202 120.605 120.400 0.006 0.000 2.117 87 D HA -0.133 4.508 4.640 0.001 0.000 0.198 87 D C 2.248 178.552 176.300 0.006 0.000 0.982 87 D CA 1.465 55.468 54.000 0.006 0.000 0.828 87 D CB -0.041 40.763 40.800 0.005 0.000 0.967 87 D HN 0.286 nan 8.370 nan 0.000 0.464 88 A N 0.569 123.395 122.820 0.010 0.000 1.902 88 A HA -0.120 4.200 4.320 0.001 0.000 0.217 88 A C 2.354 179.940 177.584 0.003 0.000 1.181 88 A CA 0.982 53.025 52.037 0.010 0.000 0.623 88 A CB -0.737 18.277 19.000 0.023 0.000 0.818 88 A HN 0.220 nan 8.150 nan 0.000 0.443 89 L N -0.981 120.255 121.223 0.021 0.000 2.156 89 L HA -0.086 4.254 4.340 0.001 0.000 0.208 89 L C 2.962 179.851 176.870 0.032 0.000 1.095 89 L CA 0.765 55.635 54.840 0.050 0.000 0.770 89 L CB -0.478 41.637 42.059 0.095 0.000 0.914 89 L HN 0.410 nan 8.230 nan 0.000 0.439 90 A N 0.314 123.146 122.820 0.020 0.000 2.070 90 A HA -0.099 4.221 4.320 0.001 0.000 0.220 90 A C 2.399 179.975 177.584 -0.014 0.000 1.159 90 A CA 1.425 53.469 52.037 0.012 0.000 0.656 90 A CB -0.509 18.496 19.000 0.008 0.000 0.800 90 A HN 0.380 nan 8.150 nan 0.000 0.453 91 A N -0.993 121.808 122.820 -0.032 0.000 2.209 91 A HA 0.375 4.695 4.320 0.001 0.000 0.212 91 A C 0.888 178.415 177.584 -0.095 0.000 1.158 91 A CA 0.332 52.338 52.037 -0.051 0.000 0.742 91 A CB -0.339 18.634 19.000 -0.046 0.000 0.790 91 A HN 0.452 nan 8.150 nan 0.000 0.472 92 L N -0.897 120.244 121.223 -0.136 0.000 2.332 92 L HA 0.390 4.731 4.340 0.001 0.000 0.269 92 L C -2.449 174.333 176.870 -0.147 0.000 1.016 92 L CA -2.659 52.017 54.840 -0.272 0.000 0.809 92 L CB 1.002 42.663 42.059 -0.664 0.000 1.280 92 L HN -0.110 nan 8.230 nan 0.000 0.447 93 P HA 0.067 nan 4.420 nan 0.000 0.261 93 P C -2.441 174.939 177.300 0.133 0.000 1.183 93 P CA -0.485 62.624 63.100 0.016 0.000 0.761 93 P CB -0.196 31.527 31.700 0.039 0.000 0.785 94 P HA 0.097 nan 4.420 nan 0.000 0.269 94 P C -0.287 177.066 177.300 0.089 0.000 1.209 94 P CA 0.075 63.230 63.100 0.090 0.000 0.776 94 P CB 0.456 32.182 31.700 0.044 0.000 0.876 95 L N 2.156 123.414 121.223 0.060 0.000 2.439 95 L HA 0.157 4.497 4.340 0.001 0.000 0.261 95 L C 1.411 178.283 176.870 0.004 0.000 1.153 95 L CA -0.234 54.614 54.840 0.014 0.000 0.808 95 L CB 0.307 42.344 42.059 -0.037 0.000 1.126 95 L HN 0.378 nan 8.230 nan 0.000 0.460 96 D N 1.008 121.405 120.400 -0.004 0.000 2.269 96 D HA 0.064 4.704 4.640 0.001 0.000 0.208 96 D C 0.279 176.570 176.300 -0.015 0.000 0.963 96 D CA 1.177 55.175 54.000 -0.004 0.000 0.864 96 D CB 0.288 41.087 40.800 -0.001 0.000 0.936 96 D HN 0.244 nan 8.370 nan 0.000 0.505 97 L N 0.898 122.104 121.223 -0.028 0.000 2.342 97 L HA 0.328 4.669 4.340 0.001 0.000 0.271 97 L C 0.436 177.270 176.870 -0.060 0.000 1.008 97 L CA -0.835 53.979 54.840 -0.043 0.000 0.818 97 L CB 2.411 44.440 42.059 -0.050 0.000 1.296 97 L HN -0.271 nan 8.230 nan 0.000 0.427 98 E N 0.814 120.971 120.200 -0.072 0.000 2.345 98 E HA 0.376 4.726 4.350 0.001 0.000 0.259 98 E C -0.745 175.775 176.600 -0.135 0.000 1.117 98 E CA -0.612 55.738 56.400 -0.083 0.000 0.913 98 E CB 2.040 31.696 29.700 -0.073 0.000 1.057 98 E HN 0.382 nan 8.360 nan 0.000 0.432 99 V N -1.437 118.396 119.914 -0.134 0.000 2.713 99 V HA 0.712 4.832 4.120 0.001 0.000 0.307 99 V C 0.160 176.126 176.094 -0.214 0.000 1.052 99 V CA -0.997 61.193 62.300 -0.184 0.000 0.967 99 V CB 1.269 33.018 31.823 -0.124 0.000 1.019 99 V HN 0.767 nan 8.190 nan 0.000 0.459 100 A N 1.960 124.585 122.820 -0.326 0.000 2.448 100 A HA 0.298 4.619 4.320 0.001 0.000 0.239 100 A C 1.210 178.734 177.584 -0.100 0.000 1.080 100 A CA 0.002 51.877 52.037 -0.269 0.000 0.779 100 A CB -0.036 18.771 19.000 -0.321 0.000 1.026 100 A HN 0.999 nan 8.150 nan 0.000 0.499 101 E N 0.625 120.801 120.200 -0.040 0.000 2.118 101 E HA -0.174 4.176 4.350 0.001 0.000 0.195 101 E C 1.231 177.833 176.600 0.003 0.000 0.992 101 E CA 1.692 58.084 56.400 -0.013 0.000 0.804 101 E CB -0.226 29.477 29.700 0.006 0.000 0.741 101 E HN 0.728 nan 8.360 nan 0.000 0.458 102 D N 0.059 120.475 120.400 0.028 0.000 2.149 102 D HA -0.116 4.524 4.640 0.001 0.000 0.198 102 D C 2.076 178.391 176.300 0.025 0.000 0.990 102 D CA 0.629 54.653 54.000 0.040 0.000 0.839 102 D CB -0.203 40.643 40.800 0.076 0.000 0.948 102 D HN 0.023 nan 8.370 nan 0.000 0.460 103 V N 0.557 120.476 119.914 0.008 0.000 2.358 103 V HA -0.184 3.936 4.120 0.001 0.000 0.246 103 V C 2.522 178.606 176.094 -0.016 0.000 1.047 103 V CA 1.372 63.667 62.300 -0.008 0.000 1.035 103 V CB -0.382 31.417 31.823 -0.040 0.000 0.658 103 V HN 0.134 nan 8.190 nan 0.000 0.452 104 R N 0.527 121.013 120.500 -0.024 0.000 2.083 104 R HA -0.190 4.151 4.340 0.001 0.000 0.237 104 R C 2.029 178.324 176.300 -0.008 0.000 1.137 104 R CA 1.967 58.055 56.100 -0.020 0.000 0.951 104 R CB -0.268 30.019 30.300 -0.022 0.000 0.851 104 R HN 0.526 nan 8.270 nan 0.000 0.434 105 N N 0.647 119.347 118.700 0.000 0.000 2.512 105 N HA -0.126 4.614 4.740 0.001 0.000 0.183 105 N C 1.469 176.988 175.510 0.014 0.000 1.073 105 N CA 0.513 53.569 53.050 0.009 0.000 0.911 105 N CB 0.059 38.555 38.487 0.014 0.000 0.964 105 N HN 0.230 nan 8.380 nan 0.000 0.447 106 L N 0.743 121.973 121.223 0.011 0.000 2.307 106 L HA 0.151 4.491 4.340 0.001 0.000 0.211 106 L C 1.872 178.740 176.870 -0.003 0.000 1.099 106 L CA 0.764 55.612 54.840 0.014 0.000 0.816 106 L CB -0.259 41.809 42.059 0.014 0.000 0.952 106 L HN -0.020 nan 8.230 nan 0.000 0.455 107 L N 0.948 122.163 121.223 -0.013 0.000 1.990 107 L HA -0.172 4.169 4.340 0.001 0.000 0.213 107 L C -0.131 176.711 176.870 -0.047 0.000 1.072 107 L CA 1.843 56.666 54.840 -0.027 0.000 0.755 107 L CB -2.453 39.594 42.059 -0.021 0.000 0.889 107 L HN 0.287 nan 8.230 nan 0.000 0.432 108 P HA -0.176 nan 4.420 nan 0.000 0.218 108 P C 1.151 178.385 177.300 -0.111 0.000 1.148 108 P CA 1.490 64.552 63.100 -0.063 0.000 0.822 108 P CB 0.017 31.704 31.700 -0.022 0.000 0.784 109 E N -0.149 120.023 120.200 -0.047 0.000 2.107 109 E HA -0.063 4.288 4.350 0.001 0.000 0.191 109 E C 2.292 178.753 176.600 -0.232 0.000 0.982 109 E CA 0.705 57.077 56.400 -0.047 0.000 0.809 109 E CB -0.454 29.315 29.700 0.116 0.000 0.756 109 E HN 0.269 nan 8.360 nan 0.000 0.459 110 L N 0.643 121.786 121.223 -0.134 0.000 2.093 110 L HA -0.151 4.190 4.340 0.001 0.000 0.208 110 L C 2.614 179.373 176.870 -0.184 0.000 1.085 110 L CA 0.852 55.618 54.840 -0.123 0.000 0.755 110 L CB -0.480 41.542 42.059 -0.061 0.000 0.904 110 L HN 0.135 nan 8.230 nan 0.000 0.435 111 A N 0.476 123.175 122.820 -0.201 0.000 1.883 111 A HA -0.158 4.162 4.320 0.001 0.000 0.217 111 A C 2.407 179.778 177.584 -0.355 0.000 1.186 111 A CA 1.872 53.787 52.037 -0.204 0.000 0.624 111 A CB -1.298 17.594 19.000 -0.181 0.000 0.822 111 A HN 0.440 nan 8.150 nan 0.000 0.444 112 G N -0.637 107.757 108.800 -0.676 0.000 2.418 112 G HA2 0.003 3.963 3.960 0.001 0.000 0.217 112 G HA3 0.003 3.963 3.960 0.001 0.000 0.217 112 G C 1.742 176.107 174.900 -0.892 0.000 1.158 112 G CA 1.473 45.843 45.100 -1.216 0.000 0.771 112 G HN 0.834 nan 8.290 nan 0.000 0.545 113 A N 0.451 122.876 122.820 -0.659 0.000 1.933 113 A HA 0.114 4.434 4.320 0.001 0.000 0.218 113 A C 2.430 179.981 177.584 -0.054 0.000 1.175 113 A CA 1.199 53.115 52.037 -0.201 0.000 0.628 113 A CB -0.348 18.602 19.000 -0.084 0.000 0.814 113 A HN 0.364 nan 8.150 nan 0.000 0.444 114 L N -0.648 120.546 121.223 -0.048 0.000 2.056 114 L HA -0.144 4.196 4.340 0.001 0.000 0.207 114 L C 2.519 179.486 176.870 0.162 0.000 1.078 114 L CA 0.969 55.891 54.840 0.136 0.000 0.749 114 L CB -0.532 41.599 42.059 0.120 0.000 0.901 114 L HN 0.247 nan 8.230 nan 0.000 0.433 115 V N -0.738 119.166 119.914 -0.017 0.000 2.295 115 V HA -0.249 3.872 4.120 0.001 0.000 0.246 115 V C 2.453 178.512 176.094 -0.059 0.000 1.049 115 V CA 1.502 63.748 62.300 -0.090 0.000 1.024 115 V CB -0.319 31.374 31.823 -0.217 0.000 0.648 115 V HN 0.183 nan 8.190 nan 0.000 0.447 116 V N 0.437 120.340 119.914 -0.019 0.000 2.287 116 V HA -0.313 3.807 4.120 0.001 0.000 0.248 116 V C 2.724 178.901 176.094 0.137 0.000 1.053 116 V CA 2.291 64.625 62.300 0.056 0.000 1.027 116 V CB -1.191 30.699 31.823 0.111 0.000 0.646 116 V HN 0.574 nan 8.190 nan 0.000 0.447 117 A N -1.350 121.593 122.820 0.205 0.000 1.902 117 A HA -0.257 4.064 4.320 0.001 0.000 0.217 117 A C 2.152 180.011 177.584 0.458 0.000 1.181 117 A CA 2.004 54.210 52.037 0.282 0.000 0.623 117 A CB -0.761 18.398 19.000 0.265 0.000 0.818 117 A HN 0.630 nan 8.150 nan 0.000 0.443 118 Y N 0.557 121.097 120.300 0.400 0.000 2.145 118 Y HA -0.103 4.448 4.550 0.001 0.000 0.286 118 Y C 2.690 178.734 175.900 0.240 0.000 1.145 118 Y CA 1.326 59.578 58.100 0.254 0.000 1.148 118 Y CB -0.441 38.025 38.460 0.010 0.000 0.981 118 Y HN 0.319 nan 8.280 nan 0.000 0.507 119 A N 0.547 123.598 122.820 0.384 0.000 1.877 119 A HA -0.215 4.105 4.320 0.001 0.000 0.216 119 A C 2.260 179.965 177.584 0.202 0.000 1.186 119 A CA 1.945 54.197 52.037 0.360 0.000 0.620 119 A CB -0.629 18.489 19.000 0.197 0.000 0.822 119 A HN 0.531 nan 8.150 nan 0.000 0.443 120 R N -0.834 119.761 120.500 0.157 0.000 2.189 120 R HA -0.016 4.324 4.340 0.001 0.000 0.223 120 R C 1.872 178.219 176.300 0.080 0.000 1.092 120 R CA 1.096 57.259 56.100 0.106 0.000 0.989 120 R CB -0.367 29.991 30.300 0.096 0.000 0.876 120 R HN 0.403 nan 8.270 nan 0.000 0.457 121 V N 1.191 121.162 119.914 0.095 0.000 2.379 121 V HA -0.175 3.946 4.120 0.001 0.000 0.245 121 V C 2.206 178.285 176.094 -0.026 0.000 1.044 121 V CA 1.407 63.739 62.300 0.054 0.000 1.036 121 V CB -0.250 31.647 31.823 0.124 0.000 0.664 121 V HN 0.265 nan 8.190 nan 0.000 0.453 122 L N -0.078 121.104 121.223 -0.068 0.000 2.017 122 L HA -0.216 4.124 4.340 0.001 0.000 0.208 122 L C 2.556 179.380 176.870 -0.078 0.000 1.073 122 L CA 1.961 56.738 54.840 -0.106 0.000 0.745 122 L CB -0.584 41.424 42.059 -0.084 0.000 0.894 122 L HN 0.278 nan 8.230 nan 0.000 0.432 123 K N -0.075 120.313 120.400 -0.020 0.000 2.280 123 K HA -0.236 4.084 4.320 0.001 0.000 0.202 123 K C 1.872 178.460 176.600 -0.021 0.000 1.047 123 K CA 1.325 57.601 56.287 -0.019 0.000 0.942 123 K CB 0.193 32.707 32.500 0.023 0.000 0.739 123 K HN 0.097 nan 8.250 nan 0.000 0.457 124 E N 0.325 120.518 120.200 -0.011 0.000 2.276 124 E HA 0.046 4.397 4.350 0.001 0.000 0.193 124 E C 1.525 178.118 176.600 -0.012 0.000 0.983 124 E CA 0.317 56.714 56.400 -0.005 0.000 0.861 124 E CB 0.113 29.819 29.700 0.009 0.000 0.817 124 E HN 0.270 nan 8.360 nan 0.000 0.485 125 L N 0.246 121.455 121.223 -0.024 0.000 2.456 125 L HA 0.017 4.357 4.340 0.001 0.000 0.224 125 L C 0.358 177.221 176.870 -0.011 0.000 1.148 125 L CA 0.813 55.646 54.840 -0.011 0.000 0.825 125 L CB 0.141 42.197 42.059 -0.005 0.000 0.937 125 L HN 0.085 nan 8.230 nan 0.000 0.450 126 D N -1.736 118.638 120.400 -0.044 0.000 2.229 126 D HA 0.080 4.720 4.640 0.001 0.000 0.209 126 D C -2.217 174.048 176.300 -0.059 0.000 1.295 126 D CA -0.849 53.123 54.000 -0.046 0.000 0.913 126 D CB 1.339 42.101 40.800 -0.063 0.000 1.581 126 D HN -0.260 nan 8.370 nan 0.000 0.502 127 P HA -0.084 nan 4.420 nan 0.000 0.219 127 P C 0.147 177.429 177.300 -0.030 0.000 1.144 127 P CA 0.971 64.057 63.100 -0.024 0.000 0.806 127 P CB 0.288 31.981 31.700 -0.012 0.000 0.771 128 A N -0.119 122.678 122.820 -0.037 0.000 2.838 128 A HA 0.552 4.873 4.320 0.001 0.000 0.337 128 A C -0.521 177.025 177.584 -0.063 0.000 1.383 128 A CA -0.215 51.800 52.037 -0.037 0.000 0.985 128 A CB -0.547 18.440 19.000 -0.021 0.000 1.157 128 A HN 0.050 nan 8.150 nan 0.000 0.497 129 L N 1.039 122.215 121.223 -0.079 0.000 2.505 129 L HA 0.440 4.781 4.340 0.001 0.000 0.259 129 L C 0.324 177.144 176.870 -0.083 0.000 0.952 129 L CA -0.371 54.397 54.840 -0.120 0.000 0.840 129 L CB 2.653 44.563 42.059 -0.248 0.000 1.358 129 L HN 0.643 nan 8.230 nan 0.000 0.409 130 K N 0.480 120.837 120.400 -0.071 0.000 2.464 130 K HA 0.218 4.538 4.320 0.001 0.000 0.206 130 K C 0.155 176.726 176.600 -0.048 0.000 1.186 130 K CA 0.017 56.280 56.287 -0.040 0.000 0.990 130 K CB 0.908 33.396 32.500 -0.020 0.000 1.003 130 K HN 0.381 nan 8.250 nan 0.000 0.562 131 N N 1.671 120.328 118.700 -0.071 0.000 2.685 131 N HA 0.210 4.951 4.740 0.001 0.000 0.252 131 N C -3.134 172.329 175.510 -0.078 0.000 1.261 131 N CA -1.233 51.776 53.050 -0.068 0.000 0.768 131 N CB 1.347 39.813 38.487 -0.034 0.000 1.304 131 N HN -0.192 nan 8.380 nan 0.000 0.536 132 P HA 0.091 nan 4.420 nan 0.000 0.267 132 P C -0.256 177.039 177.300 -0.008 0.000 1.200 132 P CA 0.259 63.271 63.100 -0.147 0.000 0.772 132 P CB 0.988 32.466 31.700 -0.369 0.000 0.855 133 Q N 0.138 120.052 119.800 0.190 0.000 2.576 133 Q HA 0.255 4.596 4.340 0.001 0.000 0.249 133 Q C 1.358 177.384 176.000 0.043 0.000 1.041 133 Q CA -0.656 55.187 55.803 0.066 0.000 0.928 133 Q CB 0.492 29.241 28.738 0.018 0.000 1.302 133 Q HN 0.308 nan 8.270 nan 0.000 0.504 134 T N 0.876 115.473 114.554 0.071 0.000 2.721 134 T HA -0.213 4.137 4.350 0.001 0.000 0.268 134 T C 1.202 175.890 174.700 -0.021 0.000 1.038 134 T CA 1.914 64.056 62.100 0.071 0.000 1.145 134 T CB -0.102 68.770 68.868 0.007 0.000 0.858 134 T HN 0.477 nan 8.240 nan 0.000 0.459 135 E N -0.085 120.024 120.200 -0.150 0.000 2.150 135 E HA -0.130 4.221 4.350 0.001 0.000 0.193 135 E C 2.152 178.586 176.600 -0.277 0.000 0.985 135 E CA 0.832 57.087 56.400 -0.242 0.000 0.814 135 E CB -0.104 29.382 29.700 -0.356 0.000 0.752 135 E HN 0.621 nan 8.360 nan 0.000 0.466 136 H N -0.365 118.630 119.070 -0.126 0.000 2.448 136 H HA 0.026 4.583 4.556 0.000 0.000 0.292 136 H C 1.972 177.167 175.328 -0.221 0.000 1.035 136 H CA 0.872 56.804 56.048 -0.194 0.000 1.349 136 H CB 0.064 29.664 29.762 -0.270 0.000 1.425 136 H HN 0.266 nan 8.280 nan 0.000 0.539 137 H N 1.319 120.404 119.070 0.026 0.000 2.395 137 H HA -0.076 4.480 4.556 0.001 0.000 0.299 137 H C 2.087 177.356 175.328 -0.097 0.000 1.070 137 H CA 1.359 57.406 56.048 -0.002 0.000 1.356 137 H CB 0.250 30.017 29.762 0.008 0.000 1.401 137 H HN 0.676 nan 8.280 nan 0.000 0.524 138 E N 1.245 121.455 120.200 0.016 0.000 2.106 138 E HA -0.144 4.206 4.350 0.001 0.000 0.192 138 E C 2.078 178.641 176.600 -0.062 0.000 0.984 138 E CA 0.691 57.061 56.400 -0.050 0.000 0.806 138 E CB -0.206 29.468 29.700 -0.044 0.000 0.750 138 E HN 0.321 nan 8.360 nan 0.000 0.458 139 R N 0.749 121.218 120.500 -0.052 0.000 2.090 139 R HA 0.043 4.383 4.340 0.001 0.000 0.228 139 R C 2.511 178.783 176.300 -0.046 0.000 1.110 139 R CA 1.129 57.207 56.100 -0.036 0.000 0.973 139 R CB -0.300 29.987 30.300 -0.021 0.000 0.869 139 R HN 0.258 nan 8.270 nan 0.000 0.440 140 A N 1.320 124.071 122.820 -0.116 0.000 1.898 140 A HA -0.178 4.142 4.320 0.001 0.000 0.216 140 A C 1.891 179.395 177.584 -0.133 0.000 1.181 140 A CA 1.266 53.173 52.037 -0.218 0.000 0.620 140 A CB -0.278 18.353 19.000 -0.614 0.000 0.819 140 A HN 0.280 nan 8.150 nan 0.000 0.442 141 E N -0.521 119.545 120.200 -0.222 0.000 2.077 141 E HA -0.176 4.174 4.350 0.001 0.000 0.193 141 E C 2.352 178.992 176.600 0.066 0.000 0.989 141 E CA 0.949 57.133 56.400 -0.360 0.000 0.800 141 E CB -0.161 29.117 29.700 -0.702 0.000 0.746 141 E HN 0.498 nan 8.360 nan 0.000 0.452 142 R N 0.322 120.846 120.500 0.040 0.000 2.096 142 R HA -0.117 4.224 4.340 0.001 0.000 0.235 142 R C 2.423 178.813 176.300 0.150 0.000 1.127 142 R CA 1.021 57.179 56.100 0.097 0.000 0.968 142 R CB -0.339 29.989 30.300 0.046 0.000 0.861 142 R HN 0.083 nan 8.270 nan 0.000 0.440 143 V N 0.470 120.478 119.914 0.158 0.000 2.295 143 V HA -0.235 3.885 4.120 0.001 0.000 0.246 143 V C 1.974 178.221 176.094 0.254 0.000 1.049 143 V CA 1.740 64.142 62.300 0.171 0.000 1.024 143 V CB -0.511 31.404 31.823 0.152 0.000 0.648 143 V HN 0.196 nan 8.190 nan 0.000 0.447 144 F N 0.862 120.910 119.950 0.163 0.000 2.102 144 F HA -0.204 4.324 4.527 0.001 0.000 0.298 144 F C 2.322 178.246 175.800 0.207 0.000 1.105 144 F CA 2.111 60.256 58.000 0.242 0.000 1.239 144 F CB -0.463 38.838 39.000 0.502 0.000 0.991 144 F HN 0.223 nan 8.300 nan 0.000 0.474 145 N N 0.319 119.286 118.700 0.446 0.000 2.334 145 N HA -0.201 4.540 4.740 0.001 0.000 0.187 145 N C 1.665 177.267 175.510 0.152 0.000 1.016 145 N CA 0.709 53.928 53.050 0.282 0.000 0.879 145 N CB -0.200 38.447 38.487 0.267 0.000 0.965 145 N HN 0.303 nan 8.380 nan 0.000 0.438 146 L N 0.015 121.312 121.223 0.124 0.000 2.240 146 L HA -0.031 4.309 4.340 0.001 0.000 0.211 146 L C 1.499 178.386 176.870 0.029 0.000 1.106 146 L CA 0.830 55.709 54.840 0.064 0.000 0.793 146 L CB 0.074 42.164 42.059 0.051 0.000 0.927 146 L HN 0.222 nan 8.230 nan 0.000 0.446 147 L N -1.946 119.283 121.223 0.009 0.000 2.878 147 L HA 0.294 4.635 4.340 0.001 0.000 0.253 147 L C 0.299 177.141 176.870 -0.048 0.000 1.135 147 L CA -0.075 54.743 54.840 -0.037 0.000 0.943 147 L CB 0.665 42.673 42.059 -0.086 0.000 1.307 147 L HN 0.043 nan 8.230 nan 0.000 0.545 148 L N 0.000 121.212 121.223 -0.019 0.000 2.949 148 L HA 0.000 4.340 4.340 0.001 0.000 0.249 148 L CA 0.000 54.833 54.840 -0.011 0.000 0.813 148 L CB 0.000 42.039 42.059 -0.033 0.000 0.961 148 L HN 0.000 nan 8.230 nan 0.000 0.502