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 3cva_1_X DATA FIRST_RESID 2 DATA SEQUENCE SQSNRELVVD FLSYKLSQKG YSWSQFXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX PMAAVKQALR EAGDEFELRY DATA SEQUENCE RRAFSDLTSQ LHITPGTAYQ SFEQVVNELF RDGVNAGRIV AFFSFGGALC DATA SEQUENCE VESVDKEMQV LVSRIAAWMA TYLNDHLEPW IQENGGWDTF VELYG 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 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.630 174.600 0.049 0.000 1.055 2 S CA 0.000 58.235 58.200 0.059 0.000 1.107 2 S CB 0.000 63.258 63.200 0.096 0.000 0.593 3 Q N 2.171 121.991 119.800 0.034 0.000 2.137 3 Q HA -0.011 4.327 4.340 -0.003 0.000 0.198 3 Q C 1.509 177.516 176.000 0.011 0.000 0.960 3 Q CA 1.615 57.431 55.803 0.021 0.000 0.847 3 Q CB -0.212 28.534 28.738 0.013 0.000 0.915 3 Q HN 0.722 nan 8.270 nan 0.000 0.448 4 S N 1.004 116.713 115.700 0.015 0.000 2.402 4 S HA -0.154 4.314 4.470 -0.003 0.000 0.233 4 S C 1.463 176.047 174.600 -0.027 0.000 1.030 4 S CA 1.608 59.801 58.200 -0.012 0.000 1.003 4 S CB -0.262 62.947 63.200 0.015 0.000 0.813 4 S HN 0.486 nan 8.310 nan 0.000 0.477 5 N N 0.258 118.986 118.700 0.046 0.000 2.207 5 N HA 0.003 4.741 4.740 -0.003 0.000 0.182 5 N C 1.951 177.498 175.510 0.062 0.000 1.020 5 N CA 0.559 53.660 53.050 0.086 0.000 0.858 5 N CB -0.003 38.592 38.487 0.180 0.000 0.991 5 N HN 0.294 nan 8.380 nan 0.000 0.427 6 R N 1.489 122.015 120.500 0.043 0.000 2.096 6 R HA -0.166 4.172 4.340 -0.003 0.000 0.240 6 R C 1.749 178.033 176.300 -0.027 0.000 1.139 6 R CA 1.190 57.301 56.100 0.019 0.000 0.952 6 R CB -0.582 29.724 30.300 0.011 0.000 0.854 6 R HN 0.455 nan 8.270 nan 0.000 0.436 7 E N 0.765 120.940 120.200 -0.042 0.000 2.033 7 E HA -0.213 4.135 4.350 -0.003 0.000 0.199 7 E C 2.113 178.652 176.600 -0.101 0.000 1.011 7 E CA 1.185 57.537 56.400 -0.080 0.000 0.815 7 E CB -0.174 29.477 29.700 -0.082 0.000 0.755 7 E HN 0.068 nan 8.360 nan 0.000 0.451 8 L N 0.629 121.785 121.223 -0.112 0.000 2.013 8 L HA -0.226 4.112 4.340 -0.003 0.000 0.212 8 L C 2.427 179.325 176.870 0.046 0.000 1.073 8 L CA 1.381 56.138 54.840 -0.139 0.000 0.753 8 L CB -0.742 41.166 42.059 -0.252 0.000 0.890 8 L HN 0.014 nan 8.230 nan 0.000 0.432 9 V N -1.429 118.584 119.914 0.166 0.000 2.255 9 V HA -0.305 3.813 4.120 -0.003 0.000 0.247 9 V C 2.401 178.500 176.094 0.009 0.000 1.051 9 V CA 1.758 64.183 62.300 0.208 0.000 1.018 9 V CB -0.522 31.367 31.823 0.110 0.000 0.641 9 V HN 0.292 nan 8.190 nan 0.000 0.445 10 V N 0.231 120.044 119.914 -0.169 0.000 2.626 10 V HA -0.274 3.843 4.120 -0.003 0.000 0.252 10 V C 2.161 178.061 176.094 -0.322 0.000 1.067 10 V CA 2.266 64.281 62.300 -0.475 0.000 1.081 10 V CB -0.689 30.791 31.823 -0.572 0.000 0.686 10 V HN 0.663 nan 8.190 nan 0.000 0.468 11 D N -0.442 119.866 120.400 -0.154 0.000 2.084 11 D HA -0.220 4.418 4.640 -0.003 0.000 0.196 11 D C 1.958 178.243 176.300 -0.025 0.000 0.985 11 D CA 1.360 55.295 54.000 -0.107 0.000 0.826 11 D CB -0.151 40.569 40.800 -0.133 0.000 0.978 11 D HN 0.336 nan 8.370 nan 0.000 0.456 12 F N 0.702 120.583 119.950 -0.115 0.000 2.102 12 F HA -0.097 4.427 4.527 -0.005 0.000 0.298 12 F C 1.888 177.737 175.800 0.082 0.000 1.105 12 F CA 1.314 59.286 58.000 -0.045 0.000 1.239 12 F CB -0.165 38.795 39.000 -0.066 0.000 0.991 12 F HN 0.007 nan 8.300 nan 0.000 0.474 13 L N -0.838 120.543 121.223 0.263 0.000 2.027 13 L HA -0.225 4.113 4.340 -0.003 0.000 0.206 13 L C 2.516 179.499 176.870 0.188 0.000 1.074 13 L CA 1.456 56.425 54.840 0.216 0.000 0.745 13 L CB -1.175 41.005 42.059 0.202 0.000 0.898 13 L HN 0.058 nan 8.230 nan 0.000 0.433 14 S N -0.681 115.113 115.700 0.156 0.000 2.374 14 S HA -0.277 4.191 4.470 -0.003 0.000 0.227 14 S C 1.896 176.534 174.600 0.063 0.000 1.037 14 S CA 1.658 59.992 58.200 0.224 0.000 1.024 14 S CB -0.591 62.676 63.200 0.111 0.000 0.861 14 S HN 0.418 nan 8.310 nan 0.000 0.456 15 Y N 2.454 122.662 120.300 -0.153 0.000 2.181 15 Y HA -0.176 4.372 4.550 -0.004 0.000 0.288 15 Y C 2.303 178.085 175.900 -0.196 0.000 1.146 15 Y CA 1.952 59.911 58.100 -0.235 0.000 1.164 15 Y CB -0.254 38.007 38.460 -0.333 0.000 0.982 15 Y HN 0.057 nan 8.280 nan 0.000 0.515 16 K N 0.265 120.550 120.400 -0.191 0.000 2.076 16 K HA -0.022 4.296 4.320 -0.003 0.000 0.204 16 K C 1.990 178.545 176.600 -0.074 0.000 1.051 16 K CA 1.474 57.628 56.287 -0.222 0.000 0.949 16 K CB -0.606 31.822 32.500 -0.120 0.000 0.726 16 K HN 0.433 nan 8.250 nan 0.000 0.443 17 L N 0.423 121.678 121.223 0.055 0.000 2.012 17 L HA -0.226 4.112 4.340 -0.003 0.000 0.210 17 L C 2.528 179.549 176.870 0.251 0.000 1.073 17 L CA 1.836 56.789 54.840 0.187 0.000 0.748 17 L CB -0.746 41.465 42.059 0.253 0.000 0.891 17 L HN 0.329 nan 8.230 nan 0.000 0.431 18 S N -0.745 115.064 115.700 0.181 0.000 2.359 18 S HA -0.325 4.143 4.470 -0.003 0.000 0.224 18 S C 2.032 176.623 174.600 -0.015 0.000 1.035 18 S CA 1.914 60.195 58.200 0.135 0.000 1.018 18 S CB -0.291 62.800 63.200 -0.182 0.000 0.876 18 S HN 0.470 nan 8.310 nan 0.000 0.448 19 Q N -0.033 119.648 119.800 -0.198 0.000 2.112 19 Q HA -0.143 4.195 4.340 -0.003 0.000 0.206 19 Q C 1.001 176.956 176.000 -0.075 0.000 0.987 19 Q CA 1.394 57.053 55.803 -0.240 0.000 0.858 19 Q CB -0.044 28.414 28.738 -0.466 0.000 0.905 19 Q HN 0.311 nan 8.270 nan 0.000 0.420 20 K N -1.113 119.305 120.400 0.030 0.000 2.410 20 K HA 0.146 4.464 4.320 -0.003 0.000 0.200 20 K C 0.613 177.245 176.600 0.053 0.000 1.023 20 K CA 0.682 57.038 56.287 0.114 0.000 1.149 20 K CB 0.845 33.498 32.500 0.253 0.000 0.859 20 K HN 0.429 nan 8.250 nan 0.000 0.514 21 G N 0.894 109.700 108.800 0.010 0.000 2.141 21 G HA2 -0.284 3.674 3.960 -0.003 0.000 0.242 21 G HA3 -0.284 3.674 3.960 -0.003 0.000 0.242 21 G C -0.225 174.543 174.900 -0.221 0.000 0.982 21 G CA -0.007 45.022 45.100 -0.119 0.000 0.662 21 G HN 0.270 nan 8.290 nan 0.000 0.527 22 Y N 0.322 120.659 120.300 0.061 0.000 2.545 22 Y HA 0.715 5.262 4.550 -0.006 0.000 0.324 22 Y C 1.005 176.941 175.900 0.059 0.000 1.220 22 Y CA -0.176 57.946 58.100 0.037 0.000 1.290 22 Y CB 1.357 39.836 38.460 0.031 0.000 1.355 22 Y HN 0.178 nan 8.280 nan 0.000 0.516 23 S N 0.696 116.466 115.700 0.115 0.000 2.537 23 S HA 0.134 4.602 4.470 -0.003 0.000 0.275 23 S C -0.271 174.319 174.600 -0.017 0.000 1.272 23 S CA -0.785 57.321 58.200 -0.156 0.000 1.050 23 S CB 0.053 63.102 63.200 -0.252 0.000 0.961 23 S HN 0.693 nan 8.310 nan 0.000 0.496 24 W N 3.575 124.895 121.300 0.032 0.000 3.325 24 W HA 0.450 5.107 4.660 -0.005 0.000 0.370 24 W C 1.139 177.647 176.519 -0.019 0.000 1.169 24 W CA -0.487 56.897 57.345 0.066 0.000 1.874 24 W CB -0.890 28.670 29.460 0.167 0.000 1.076 24 W HN 0.540 nan 8.180 nan 0.000 0.684 25 S N 1.559 117.054 115.700 -0.342 0.000 2.348 25 S HA -0.303 4.165 4.470 -0.003 0.000 0.221 25 S C 1.648 176.119 174.600 -0.215 0.000 1.033 25 S CA 2.116 60.151 58.200 -0.275 0.000 1.010 25 S CB -0.503 62.517 63.200 -0.299 0.000 0.891 25 S HN 0.393 nan 8.310 nan 0.000 0.442 26 Q N 0.263 119.839 119.800 -0.373 0.000 2.543 26 Q HA -0.131 4.207 4.340 -0.003 0.000 0.219 26 Q C -0.099 175.565 176.000 -0.560 0.000 0.991 26 Q CA 1.041 56.550 55.803 -0.491 0.000 0.916 26 Q CB -0.712 27.667 28.738 -0.599 0.000 0.932 26 Q HN 0.478 nan 8.270 nan 0.000 0.496 83 M N 0.812 120.363 119.600 -0.082 0.000 2.234 83 M HA 0.150 4.628 4.480 -0.003 0.000 0.326 83 M C 1.849 178.105 176.300 -0.073 0.000 1.077 83 M CA 0.830 56.098 55.300 -0.053 0.000 1.052 83 M CB 0.561 33.150 32.600 -0.019 0.000 1.607 83 M HN 0.368 nan 8.290 nan 0.000 0.445 84 A N 2.872 125.656 122.820 -0.059 0.000 2.042 84 A HA -0.174 4.144 4.320 -0.003 0.000 0.222 84 A C 2.225 179.772 177.584 -0.062 0.000 1.167 84 A CA 2.230 54.226 52.037 -0.068 0.000 0.649 84 A CB -0.931 18.039 19.000 -0.050 0.000 0.809 84 A HN 1.007 nan 8.150 nan 0.000 0.457 85 A N -0.656 122.143 122.820 -0.035 0.000 1.877 85 A HA 0.011 4.329 4.320 -0.003 0.000 0.216 85 A C 2.221 179.803 177.584 -0.003 0.000 1.186 85 A CA 1.837 53.871 52.037 -0.005 0.000 0.620 85 A CB -0.825 18.190 19.000 0.025 0.000 0.822 85 A HN 0.443 nan 8.150 nan 0.000 0.443 86 V N 0.124 120.018 119.914 -0.033 0.000 2.379 86 V HA -0.227 3.891 4.120 -0.003 0.000 0.245 86 V C 2.377 178.377 176.094 -0.157 0.000 1.044 86 V CA 2.113 64.379 62.300 -0.057 0.000 1.036 86 V CB -0.760 30.967 31.823 -0.159 0.000 0.664 86 V HN 0.502 nan 8.190 nan 0.000 0.453 87 K N 0.050 120.332 120.400 -0.196 0.000 2.001 87 K HA -0.311 4.007 4.320 -0.003 0.000 0.214 87 K C 2.331 178.802 176.600 -0.216 0.000 1.050 87 K CA 2.158 58.309 56.287 -0.226 0.000 0.934 87 K CB -0.295 32.086 32.500 -0.199 0.000 0.718 87 K HN 0.314 nan 8.250 nan 0.000 0.443 88 Q N 0.640 120.347 119.800 -0.155 0.000 2.170 88 Q HA -0.101 4.237 4.340 -0.003 0.000 0.203 88 Q C 1.773 177.710 176.000 -0.106 0.000 0.976 88 Q CA 1.757 57.468 55.803 -0.152 0.000 0.858 88 Q CB -0.208 28.475 28.738 -0.092 0.000 0.907 88 Q HN 0.348 nan 8.270 nan 0.000 0.433 89 A N -0.227 122.572 122.820 -0.034 0.000 1.873 89 A HA -0.125 4.193 4.320 -0.003 0.000 0.215 89 A C 1.815 179.402 177.584 0.004 0.000 1.186 89 A CA 1.304 53.381 52.037 0.068 0.000 0.616 89 A CB -0.660 18.453 19.000 0.190 0.000 0.823 89 A HN 0.406 nan 8.150 nan 0.000 0.442 90 L N 0.029 121.185 121.223 -0.111 0.000 2.042 90 L HA -0.157 4.181 4.340 -0.003 0.000 0.210 90 L C 2.619 179.459 176.870 -0.050 0.000 1.076 90 L CA 1.909 56.639 54.840 -0.185 0.000 0.749 90 L CB -1.312 40.482 42.059 -0.441 0.000 0.893 90 L HN 0.408 nan 8.230 nan 0.000 0.432 91 R N -0.428 119.921 120.500 -0.251 0.000 2.073 91 R HA -0.173 4.165 4.340 -0.003 0.000 0.234 91 R C 2.112 178.288 176.300 -0.206 0.000 1.134 91 R CA 1.473 57.239 56.100 -0.558 0.000 0.952 91 R CB -0.367 29.164 30.300 -1.281 0.000 0.850 91 R HN 0.478 nan 8.270 nan 0.000 0.433 92 E N 0.821 120.954 120.200 -0.112 0.000 2.058 92 E HA -0.214 4.134 4.350 -0.003 0.000 0.194 92 E C 2.160 178.822 176.600 0.104 0.000 0.997 92 E CA 1.286 57.707 56.400 0.036 0.000 0.801 92 E CB -0.237 29.504 29.700 0.067 0.000 0.746 92 E HN 0.383 nan 8.360 nan 0.000 0.450 93 A N 1.376 124.210 122.820 0.023 0.000 1.873 93 A HA -0.202 4.116 4.320 -0.003 0.000 0.218 93 A C 2.511 180.159 177.584 0.105 0.000 1.193 93 A CA 2.101 54.039 52.037 -0.165 0.000 0.629 93 A CB -1.555 17.001 19.000 -0.740 0.000 0.826 93 A HN 0.387 nan 8.150 nan 0.000 0.447 94 G N -0.517 108.425 108.800 0.237 0.000 2.440 94 G HA2 -0.278 3.680 3.960 -0.003 0.000 0.218 94 G HA3 -0.278 3.680 3.960 -0.003 0.000 0.218 94 G C 1.178 176.316 174.900 0.396 0.000 1.154 94 G CA 1.340 46.718 45.100 0.462 0.000 0.767 94 G HN 0.483 nan 8.290 nan 0.000 0.552 95 D N 0.638 121.202 120.400 0.273 0.000 2.097 95 D HA -0.047 4.591 4.640 -0.003 0.000 0.197 95 D C 2.515 178.941 176.300 0.210 0.000 0.984 95 D CA 1.003 55.139 54.000 0.225 0.000 0.826 95 D CB -0.280 40.633 40.800 0.188 0.000 0.973 95 D HN 0.483 nan 8.370 nan 0.000 0.460 96 E N -0.061 120.270 120.200 0.220 0.000 2.058 96 E HA -0.179 4.168 4.350 -0.003 0.000 0.194 96 E C 2.002 178.719 176.600 0.194 0.000 0.997 96 E CA 0.583 57.099 56.400 0.195 0.000 0.801 96 E CB -0.300 29.550 29.700 0.249 0.000 0.746 96 E HN 0.229 nan 8.360 nan 0.000 0.450 97 F N 2.014 122.060 119.950 0.159 0.000 2.120 97 F HA -0.222 4.307 4.527 0.003 0.000 0.300 97 F C 1.956 177.829 175.800 0.122 0.000 1.095 97 F CA 1.745 59.854 58.000 0.182 0.000 1.249 97 F CB 0.097 39.279 39.000 0.302 0.000 0.995 97 F HN -0.076 nan 8.300 nan 0.000 0.480 98 E N -0.323 120.070 120.200 0.321 0.000 2.285 98 E HA -0.134 4.214 4.350 -0.003 0.000 0.194 98 E C 1.951 178.563 176.600 0.019 0.000 0.997 98 E CA 0.509 57.038 56.400 0.216 0.000 0.845 98 E CB -0.125 29.760 29.700 0.309 0.000 0.782 98 E HN 0.311 nan 8.360 nan 0.000 0.491 99 L N 0.798 122.007 121.223 -0.024 0.000 2.072 99 L HA -0.098 4.240 4.340 -0.003 0.000 0.205 99 L C 2.232 178.988 176.870 -0.189 0.000 1.079 99 L CA 1.604 56.403 54.840 -0.068 0.000 0.752 99 L CB -0.297 41.742 42.059 -0.033 0.000 0.906 99 L HN -0.043 nan 8.230 nan 0.000 0.436 100 R N -1.159 119.118 120.500 -0.372 0.000 2.096 100 R HA -0.164 4.174 4.340 -0.003 0.000 0.229 100 R C 0.088 175.975 176.300 -0.689 0.000 1.134 100 R CA 1.633 57.334 56.100 -0.666 0.000 0.917 100 R CB -0.358 29.209 30.300 -1.222 0.000 0.832 100 R HN 0.294 nan 8.270 nan 0.000 0.430 101 Y N 0.982 121.069 120.300 -0.355 0.000 2.751 101 Y HA 0.225 4.775 4.550 0.001 0.000 0.333 101 Y C 0.323 176.105 175.900 -0.197 0.000 1.122 101 Y CA -0.734 57.163 58.100 -0.339 0.000 1.367 101 Y CB 0.517 38.640 38.460 -0.562 0.000 1.242 101 Y HN 0.152 nan 8.280 nan 0.000 0.505 102 R N 0.463 120.951 120.500 -0.021 0.000 2.547 102 R HA 0.182 4.520 4.340 -0.003 0.000 0.258 102 R C 1.244 177.565 176.300 0.036 0.000 1.115 102 R CA 0.051 56.163 56.100 0.021 0.000 1.152 102 R CB -0.045 30.260 30.300 0.009 0.000 1.221 102 R HN 0.448 nan 8.270 nan 0.000 0.539 103 R N 0.997 121.507 120.500 0.017 0.000 2.189 103 R HA 0.060 4.398 4.340 -0.003 0.000 0.218 103 R C 0.293 176.635 176.300 0.071 0.000 1.074 103 R CA 0.895 57.007 56.100 0.019 0.000 0.991 103 R CB -0.034 30.250 30.300 -0.027 0.000 0.883 103 R HN 0.457 nan 8.270 nan 0.000 0.457 104 A N 0.156 123.042 122.820 0.111 0.000 2.739 104 A HA -0.200 4.118 4.320 -0.003 0.000 0.296 104 A C 0.064 177.871 177.584 0.372 0.000 1.488 104 A CA 0.711 52.904 52.037 0.261 0.000 0.746 104 A CB -2.544 16.575 19.000 0.198 0.000 1.047 104 A HN 0.588 nan 8.150 nan 0.000 0.477 105 F N -1.478 118.588 119.950 0.192 0.000 2.970 105 F HA -0.284 4.243 4.527 0.000 0.000 0.251 105 F C 1.619 177.517 175.800 0.164 0.000 0.993 105 F CA 1.131 59.254 58.000 0.204 0.000 0.869 105 F CB -2.324 36.898 39.000 0.369 0.000 0.762 105 F HN 0.437 nan 8.300 nan 0.000 0.817 106 S N 0.102 115.923 115.700 0.203 0.000 2.387 106 S HA -0.244 4.224 4.470 -0.003 0.000 0.230 106 S C 1.828 176.513 174.600 0.141 0.000 1.035 106 S CA 1.772 60.063 58.200 0.151 0.000 1.014 106 S CB -0.120 63.133 63.200 0.089 0.000 0.836 106 S HN 0.787 nan 8.310 nan 0.000 0.466 107 D N 0.175 120.650 120.400 0.125 0.000 2.392 107 D HA 0.092 4.730 4.640 -0.003 0.000 0.206 107 D C 1.715 178.087 176.300 0.120 0.000 1.046 107 D CA 0.052 54.112 54.000 0.099 0.000 0.865 107 D CB -0.675 40.157 40.800 0.052 0.000 0.969 107 D HN 0.310 nan 8.370 nan 0.000 0.509 108 L N 1.006 122.330 121.223 0.167 0.000 2.046 108 L HA -0.145 4.192 4.340 -0.003 0.000 0.208 108 L C 2.359 179.414 176.870 0.309 0.000 1.077 108 L CA 2.017 56.953 54.840 0.160 0.000 0.747 108 L CB -0.669 41.460 42.059 0.117 0.000 0.896 108 L HN 0.237 nan 8.230 nan 0.000 0.432 109 T N -4.255 110.533 114.554 0.390 0.000 2.867 109 T HA -0.120 4.228 4.350 -0.003 0.000 0.268 109 T C 1.984 176.827 174.700 0.237 0.000 1.057 109 T CA 1.255 63.542 62.100 0.313 0.000 1.136 109 T CB -0.304 68.693 68.868 0.215 0.000 0.874 109 T HN 0.189 nan 8.240 nan 0.000 0.466 110 S N 2.266 118.075 115.700 0.182 0.000 2.353 110 S HA -0.188 4.279 4.470 -0.003 0.000 0.222 110 S C 2.306 177.020 174.600 0.190 0.000 1.035 110 S CA 1.482 59.763 58.200 0.135 0.000 1.025 110 S CB -0.479 62.764 63.200 0.071 0.000 0.902 110 S HN 0.671 nan 8.310 nan 0.000 0.440 111 Q N 0.195 120.090 119.800 0.158 0.000 2.135 111 Q HA -0.099 4.239 4.340 -0.003 0.000 0.204 111 Q C 2.231 178.353 176.000 0.204 0.000 0.981 111 Q CA 1.153 57.047 55.803 0.151 0.000 0.856 111 Q CB -0.326 28.454 28.738 0.070 0.000 0.902 111 Q HN 0.362 nan 8.270 nan 0.000 0.425 112 L N 0.771 122.121 121.223 0.212 0.000 2.049 112 L HA -0.070 4.267 4.340 -0.003 0.000 0.203 112 L C 0.116 177.045 176.870 0.099 0.000 1.074 112 L CA 1.645 56.590 54.840 0.176 0.000 0.749 112 L CB -0.842 41.377 42.059 0.267 0.000 0.907 112 L HN 0.504 nan 8.230 nan 0.000 0.439 113 H N -1.103 118.042 119.070 0.125 0.000 2.309 113 H HA -0.234 4.320 4.556 -0.004 0.000 0.291 113 H C -0.142 175.249 175.328 0.105 0.000 0.807 113 H CA 0.761 56.867 56.048 0.097 0.000 0.956 113 H CB -1.887 27.918 29.762 0.072 0.000 1.545 113 H HN 0.422 nan 8.280 nan 0.000 0.284 114 I N 3.840 124.461 120.570 0.085 0.000 2.519 114 I HA 0.403 4.571 4.170 -0.003 0.000 0.287 114 I C 0.478 176.624 176.117 0.048 0.000 1.047 114 I CA 0.561 61.908 61.300 0.079 0.000 1.381 114 I CB 0.881 38.954 38.000 0.121 0.000 1.417 114 I HN 0.952 nan 8.210 nan 0.000 0.540 115 T N 2.781 117.364 114.554 0.049 0.000 2.868 115 T HA 0.445 4.793 4.350 -0.003 0.000 0.306 115 T C -2.308 172.423 174.700 0.051 0.000 1.224 115 T CA -1.439 60.683 62.100 0.038 0.000 1.012 115 T CB 1.612 70.498 68.868 0.029 0.000 1.221 115 T HN 0.262 nan 8.240 nan 0.000 0.499 116 P HA 0.000 nan 4.420 nan 0.000 0.219 116 P C 1.609 178.947 177.300 0.063 0.000 1.144 116 P CA 1.438 64.557 63.100 0.031 0.000 0.806 116 P CB -0.320 31.388 31.700 0.013 0.000 0.771 117 G N -1.233 107.603 108.800 0.061 0.000 2.421 117 G HA2 -0.105 3.853 3.960 -0.003 0.000 0.217 117 G HA3 -0.105 3.853 3.960 -0.003 0.000 0.217 117 G C 0.384 175.342 174.900 0.097 0.000 1.143 117 G CA 0.289 45.428 45.100 0.065 0.000 0.784 117 G HN 0.211 nan 8.290 nan 0.000 0.541 118 T N 1.860 116.490 114.554 0.127 0.000 2.905 118 T HA 0.418 4.766 4.350 -0.003 0.000 0.299 118 T C 0.499 175.332 174.700 0.222 0.000 1.024 118 T CA 0.216 62.412 62.100 0.161 0.000 1.151 118 T CB 1.231 70.240 68.868 0.234 0.000 0.987 118 T HN 0.399 nan 8.240 nan 0.000 0.535 119 A N 2.722 125.576 122.820 0.057 0.000 2.302 119 A HA 0.459 4.777 4.320 -0.003 0.000 0.285 119 A C 0.980 178.368 177.584 -0.327 0.000 1.105 119 A CA -0.797 51.242 52.037 0.003 0.000 0.816 119 A CB 0.094 19.094 19.000 0.000 0.000 1.067 119 A HN 0.938 nan 8.150 nan 0.000 0.489 120 Y N 1.005 120.991 120.300 -0.525 0.000 2.102 120 Y HA -0.338 4.210 4.550 -0.003 0.000 0.280 120 Y C 2.391 178.013 175.900 -0.464 0.000 1.178 120 Y CA 2.939 60.477 58.100 -0.937 0.000 1.146 120 Y CB -0.082 38.055 38.460 -0.539 0.000 0.968 120 Y HN 0.726 nan 8.280 nan 0.000 0.504 121 Q N -0.406 119.185 119.800 -0.348 0.000 2.181 121 Q HA -0.157 4.181 4.340 -0.003 0.000 0.205 121 Q C 2.367 178.182 176.000 -0.307 0.000 0.980 121 Q CA 1.672 57.292 55.803 -0.305 0.000 0.862 121 Q CB -1.250 27.436 28.738 -0.086 0.000 0.905 121 Q HN 0.449 nan 8.270 nan 0.000 0.429 122 S N 0.805 116.344 115.700 -0.268 0.000 2.355 122 S HA -0.075 4.393 4.470 -0.003 0.000 0.222 122 S C 1.482 175.981 174.600 -0.169 0.000 1.031 122 S CA 0.991 59.084 58.200 -0.179 0.000 0.993 122 S CB -0.437 62.695 63.200 -0.114 0.000 0.859 122 S HN 0.462 nan 8.310 nan 0.000 0.453 123 F N 2.495 122.184 119.950 -0.435 0.000 2.126 123 F HA -0.180 4.344 4.527 -0.004 0.000 0.299 123 F C 2.331 177.987 175.800 -0.240 0.000 1.096 123 F CA 2.086 59.919 58.000 -0.278 0.000 1.255 123 F CB -0.437 38.328 39.000 -0.391 0.000 0.997 123 F HN 0.283 nan 8.300 nan 0.000 0.479 124 E N -0.180 119.811 120.200 -0.349 0.000 2.077 124 E HA -0.294 4.054 4.350 -0.003 0.000 0.193 124 E C 2.212 178.701 176.600 -0.184 0.000 0.989 124 E CA 1.572 57.832 56.400 -0.233 0.000 0.800 124 E CB -0.361 29.110 29.700 -0.381 0.000 0.746 124 E HN 0.642 nan 8.360 nan 0.000 0.452 125 Q N -0.263 119.418 119.800 -0.199 0.000 2.124 125 Q HA -0.126 4.212 4.340 -0.003 0.000 0.202 125 Q C 2.207 178.106 176.000 -0.168 0.000 0.977 125 Q CA 1.561 57.275 55.803 -0.148 0.000 0.850 125 Q CB 0.270 28.940 28.738 -0.114 0.000 0.901 125 Q HN 0.246 nan 8.270 nan 0.000 0.429 126 V N -0.703 119.078 119.914 -0.223 0.000 2.500 126 V HA -0.142 3.976 4.120 -0.003 0.000 0.243 126 V C 2.050 177.865 176.094 -0.465 0.000 1.039 126 V CA 0.877 63.014 62.300 -0.272 0.000 1.053 126 V CB 0.079 31.791 31.823 -0.185 0.000 0.695 126 V HN 0.148 nan 8.190 nan 0.000 0.463 127 V N 0.628 120.182 119.914 -0.600 0.000 2.407 127 V HA -0.288 3.830 4.120 -0.003 0.000 0.248 127 V C 2.068 177.983 176.094 -0.299 0.000 1.055 127 V CA 2.254 64.132 62.300 -0.702 0.000 1.049 127 V CB -1.130 30.102 31.823 -0.985 0.000 0.662 127 V HN 0.631 nan 8.190 nan 0.000 0.455 128 N N -0.010 118.628 118.700 -0.105 0.000 2.247 128 N HA -0.221 4.517 4.740 -0.003 0.000 0.189 128 N C 1.719 177.221 175.510 -0.012 0.000 1.009 128 N CA 1.244 54.331 53.050 0.063 0.000 0.872 128 N CB -0.084 38.374 38.487 -0.047 0.000 0.980 128 N HN 0.599 nan 8.380 nan 0.000 0.436 129 E N 0.841 120.942 120.200 -0.164 0.000 2.204 129 E HA -0.151 4.196 4.350 -0.003 0.000 0.195 129 E C 1.939 178.378 176.600 -0.268 0.000 0.990 129 E CA 0.585 56.873 56.400 -0.186 0.000 0.821 129 E CB -0.136 29.439 29.700 -0.210 0.000 0.750 129 E HN 0.515 nan 8.360 nan 0.000 0.477 130 L N -0.270 120.674 121.223 -0.465 0.000 2.265 130 L HA -0.116 4.222 4.340 -0.003 0.000 0.215 130 L C 1.199 177.552 176.870 -0.861 0.000 1.117 130 L CA 0.877 55.267 54.840 -0.750 0.000 0.782 130 L CB -0.126 41.241 42.059 -1.154 0.000 0.914 130 L HN 0.057 nan 8.230 nan 0.000 0.441 131 F N -1.850 118.025 119.950 -0.126 0.000 2.708 131 F HA 0.237 4.763 4.527 -0.002 0.000 0.300 131 F C 1.788 177.528 175.800 -0.100 0.000 1.118 131 F CA -0.573 57.358 58.000 -0.115 0.000 1.307 131 F CB -0.254 38.675 39.000 -0.117 0.000 0.986 131 F HN -0.196 nan 8.300 nan 0.000 0.522 132 R N 0.715 121.206 120.500 -0.014 0.000 2.140 132 R HA -0.186 4.152 4.340 -0.003 0.000 0.250 132 R C 0.254 176.554 176.300 -0.001 0.000 1.150 132 R CA 1.731 57.820 56.100 -0.018 0.000 0.966 132 R CB -0.478 29.794 30.300 -0.047 0.000 0.869 132 R HN 0.312 nan 8.270 nan 0.000 0.445 133 D N -0.286 120.111 120.400 -0.005 0.000 2.491 133 D HA 0.241 4.878 4.640 -0.003 0.000 0.228 133 D C 0.814 177.123 176.300 0.015 0.000 1.183 133 D CA 0.540 54.540 54.000 0.001 0.000 0.827 133 D CB 0.293 41.086 40.800 -0.012 0.000 0.989 133 D HN 0.340 nan 8.370 nan 0.000 0.494 134 G N -0.026 108.801 108.800 0.045 0.000 2.796 134 G HA2 -0.225 3.733 3.960 -0.003 0.000 0.571 134 G HA3 -0.225 3.733 3.960 -0.003 0.000 0.571 134 G C -0.287 174.622 174.900 0.014 0.000 1.370 134 G CA -0.728 44.387 45.100 0.025 0.000 0.856 134 G HN 0.142 nan 8.290 nan 0.000 0.538 135 V N 2.099 121.891 119.914 -0.204 0.000 2.649 135 V HA 0.600 4.718 4.120 -0.003 0.000 0.292 135 V C 0.545 176.141 176.094 -0.829 0.000 1.055 135 V CA 0.348 62.345 62.300 -0.505 0.000 1.023 135 V CB 1.190 32.476 31.823 -0.896 0.000 0.992 135 V HN 1.333 nan 8.190 nan 0.000 0.480 136 N N 3.344 121.663 118.700 -0.635 0.000 2.774 136 N HA 0.577 5.315 4.740 -0.003 0.000 0.264 136 N C 0.438 175.720 175.510 -0.379 0.000 1.415 136 N CA -0.260 52.427 53.050 -0.605 0.000 0.815 136 N CB 1.429 39.829 38.487 -0.146 0.000 1.514 136 N HN 0.467 nan 8.380 nan 0.000 0.523 137 A N -0.038 122.734 122.820 -0.081 0.000 1.917 137 A HA 0.006 4.324 4.320 -0.003 0.000 0.219 137 A C 1.911 179.705 177.584 0.349 0.000 1.182 137 A CA 2.317 54.443 52.037 0.148 0.000 0.633 137 A CB -1.739 17.253 19.000 -0.013 0.000 0.819 137 A HN 0.841 nan 8.150 nan 0.000 0.448 138 G N -0.784 108.182 108.800 0.277 0.000 2.418 138 G HA2 -0.239 3.719 3.960 -0.003 0.000 0.217 138 G HA3 -0.239 3.719 3.960 -0.003 0.000 0.217 138 G C 1.775 176.802 174.900 0.213 0.000 1.158 138 G CA 1.014 46.319 45.100 0.342 0.000 0.771 138 G HN 0.569 nan 8.290 nan 0.000 0.545 139 R N -0.196 120.373 120.500 0.115 0.000 2.081 139 R HA 0.090 4.428 4.340 -0.003 0.000 0.235 139 R C 2.596 178.980 176.300 0.140 0.000 1.131 139 R CA 0.988 57.085 56.100 -0.004 0.000 0.960 139 R CB -0.365 29.875 30.300 -0.099 0.000 0.856 139 R HN 0.386 nan 8.270 nan 0.000 0.436 140 I N 0.061 120.824 120.570 0.323 0.000 2.264 140 I HA -0.286 3.882 4.170 -0.003 0.000 0.248 140 I C 2.081 178.444 176.117 0.409 0.000 1.111 140 I CA 1.126 62.687 61.300 0.435 0.000 1.382 140 I CB -0.208 38.097 38.000 0.509 0.000 1.060 140 I HN 0.005 nan 8.210 nan 0.000 0.418 141 V N 0.937 121.019 119.914 0.281 0.000 2.295 141 V HA -0.296 3.822 4.120 -0.003 0.000 0.246 141 V C 2.745 178.713 176.094 -0.210 0.000 1.049 141 V CA 1.951 64.285 62.300 0.057 0.000 1.024 141 V CB -1.013 30.801 31.823 -0.015 0.000 0.648 141 V HN 0.505 nan 8.190 nan 0.000 0.447 142 A N -0.091 122.488 122.820 -0.403 0.000 1.917 142 A HA -0.299 4.019 4.320 -0.003 0.000 0.219 142 A C 2.112 179.589 177.584 -0.179 0.000 1.182 142 A CA 2.319 54.092 52.037 -0.440 0.000 0.633 142 A CB -0.799 18.082 19.000 -0.198 0.000 0.819 142 A HN 0.594 nan 8.150 nan 0.000 0.448 143 F N -0.310 119.509 119.950 -0.218 0.000 2.069 143 F HA -0.189 4.336 4.527 -0.003 0.000 0.298 143 F C 1.888 177.535 175.800 -0.255 0.000 1.113 143 F CA 1.915 59.781 58.000 -0.223 0.000 1.214 143 F CB -0.596 38.345 39.000 -0.099 0.000 0.978 143 F HN 0.191 nan 8.300 nan 0.000 0.474 144 F N 0.249 119.891 119.950 -0.514 0.000 2.134 144 F HA -0.170 4.354 4.527 -0.005 0.000 0.299 144 F C 3.081 178.451 175.800 -0.718 0.000 1.097 144 F CA 1.841 59.281 58.000 -0.934 0.000 1.264 144 F CB -1.317 36.864 39.000 -1.365 0.000 1.001 144 F HN 0.109 nan 8.300 nan 0.000 0.479 145 S N -0.501 115.069 115.700 -0.218 0.000 2.382 145 S HA -0.232 4.236 4.470 -0.003 0.000 0.228 145 S C 2.052 176.628 174.600 -0.040 0.000 1.027 145 S CA 1.104 59.401 58.200 0.161 0.000 0.991 145 S CB -0.685 62.700 63.200 0.308 0.000 0.823 145 S HN 0.365 nan 8.310 nan 0.000 0.469 146 F N 2.056 121.606 119.950 -0.667 0.000 2.146 146 F HA 0.131 4.655 4.527 -0.005 0.000 0.298 146 F C 2.190 177.753 175.800 -0.396 0.000 1.096 146 F CA 1.529 58.942 58.000 -0.979 0.000 1.275 146 F CB -1.023 37.227 39.000 -1.250 0.000 1.008 146 F HN 0.236 nan 8.300 nan 0.000 0.480 147 G N -0.128 108.399 108.800 -0.456 0.000 2.418 147 G HA2 -0.214 3.744 3.960 -0.003 0.000 0.217 147 G HA3 -0.214 3.744 3.960 -0.003 0.000 0.217 147 G C 1.936 176.725 174.900 -0.185 0.000 1.158 147 G CA 0.694 45.593 45.100 -0.336 0.000 0.771 147 G HN 0.632 nan 8.290 nan 0.000 0.545 148 G N 1.199 109.996 108.800 -0.006 0.000 2.446 148 G HA2 -0.021 3.937 3.960 -0.003 0.000 0.217 148 G HA3 -0.021 3.937 3.960 -0.003 0.000 0.217 148 G C 2.065 176.958 174.900 -0.012 0.000 1.168 148 G CA 1.679 46.849 45.100 0.116 0.000 0.771 148 G HN 0.669 nan 8.290 nan 0.000 0.551 149 A N 0.518 123.306 122.820 -0.053 0.000 1.877 149 A HA 0.086 4.404 4.320 -0.003 0.000 0.216 149 A C 2.466 179.939 177.584 -0.184 0.000 1.186 149 A CA 1.349 53.346 52.037 -0.067 0.000 0.620 149 A CB -0.486 18.531 19.000 0.027 0.000 0.822 149 A HN 0.354 nan 8.150 nan 0.000 0.443 150 L N -0.682 120.328 121.223 -0.356 0.000 2.013 150 L HA -0.309 4.029 4.340 -0.003 0.000 0.212 150 L C 2.793 179.552 176.870 -0.186 0.000 1.073 150 L CA 1.632 56.296 54.840 -0.293 0.000 0.753 150 L CB -0.679 41.172 42.059 -0.347 0.000 0.890 150 L HN 0.526 nan 8.230 nan 0.000 0.432 151 C N -1.316 117.885 119.300 -0.166 0.000 2.429 151 C HA -0.139 4.318 4.460 -0.003 0.000 0.277 151 C C 2.788 177.641 174.990 -0.229 0.000 1.262 151 C CA 0.470 59.399 59.018 -0.148 0.000 1.733 151 C CB -0.577 27.124 27.740 -0.065 0.000 2.010 151 C HN 0.351 nan 8.230 nan 0.000 0.483 152 V N 0.676 120.428 119.914 -0.269 0.000 2.237 152 V HA -0.256 3.862 4.120 -0.003 0.000 0.245 152 V C 2.431 178.320 176.094 -0.342 0.000 1.046 152 V CA 2.113 64.129 62.300 -0.474 0.000 1.007 152 V CB -0.834 30.780 31.823 -0.347 0.000 0.638 152 V HN 0.566 nan 8.190 nan 0.000 0.445 153 E N 0.161 120.260 120.200 -0.168 0.000 2.136 153 E HA -0.266 4.081 4.350 -0.003 0.000 0.202 153 E C 2.368 178.919 176.600 -0.083 0.000 1.019 153 E CA 1.953 58.303 56.400 -0.083 0.000 0.819 153 E CB -0.240 29.436 29.700 -0.041 0.000 0.739 153 E HN 0.599 nan 8.360 nan 0.000 0.458 154 S N 0.214 115.847 115.700 -0.112 0.000 2.356 154 S HA -0.138 4.330 4.470 -0.003 0.000 0.223 154 S C 2.224 176.773 174.600 -0.085 0.000 1.032 154 S CA 1.179 59.325 58.200 -0.091 0.000 1.005 154 S CB -0.223 62.908 63.200 -0.115 0.000 0.867 154 S HN 0.082 nan 8.310 nan 0.000 0.449 155 V N 2.725 122.561 119.914 -0.129 0.000 2.343 155 V HA -0.178 3.940 4.120 -0.003 0.000 0.247 155 V C 2.025 178.130 176.094 0.019 0.000 1.051 155 V CA 1.748 64.009 62.300 -0.064 0.000 1.036 155 V CB -0.764 31.011 31.823 -0.080 0.000 0.654 155 V HN 0.382 nan 8.190 nan 0.000 0.451 156 D N 0.297 120.704 120.400 0.012 0.000 2.178 156 D HA -0.126 4.512 4.640 -0.003 0.000 0.201 156 D C 1.889 178.212 176.300 0.039 0.000 0.980 156 D CA 1.039 55.083 54.000 0.072 0.000 0.842 156 D CB -0.194 40.650 40.800 0.075 0.000 0.948 156 D HN 0.451 nan 8.370 nan 0.000 0.472 157 K N 0.939 121.347 120.400 0.013 0.000 2.476 157 K HA 0.003 4.321 4.320 -0.003 0.000 0.196 157 K C -0.067 176.537 176.600 0.007 0.000 1.025 157 K CA -0.009 56.287 56.287 0.015 0.000 1.138 157 K CB 0.546 33.055 32.500 0.015 0.000 0.860 157 K HN -0.024 nan 8.250 nan 0.000 0.515 158 E N 0.394 120.597 120.200 0.004 0.000 2.440 158 E HA -0.203 4.145 4.350 -0.003 0.000 0.246 158 E C -0.141 176.447 176.600 -0.020 0.000 1.165 158 E CA 0.870 57.267 56.400 -0.006 0.000 0.726 158 E CB -1.119 28.580 29.700 -0.002 0.000 1.271 158 E HN 0.399 nan 8.360 nan 0.000 0.397 159 M N -0.647 118.934 119.600 -0.032 0.000 3.043 159 M HA 0.141 4.619 4.480 -0.003 0.000 0.309 159 M C 1.354 177.607 176.300 -0.078 0.000 1.202 159 M CA -0.108 55.163 55.300 -0.048 0.000 0.869 159 M CB 0.398 32.973 32.600 -0.042 0.000 1.327 159 M HN -0.025 nan 8.290 nan 0.000 0.524 160 Q N 0.582 120.333 119.800 -0.082 0.000 2.181 160 Q HA -0.137 4.201 4.340 -0.003 0.000 0.205 160 Q C 2.141 178.055 176.000 -0.143 0.000 0.980 160 Q CA 1.422 57.156 55.803 -0.115 0.000 0.862 160 Q CB -0.021 28.652 28.738 -0.108 0.000 0.905 160 Q HN 0.536 nan 8.270 nan 0.000 0.429 161 V N 1.219 121.061 119.914 -0.119 0.000 2.439 161 V HA -0.251 3.867 4.120 -0.003 0.000 0.253 161 V C 1.810 177.809 176.094 -0.159 0.000 1.074 161 V CA 1.553 63.777 62.300 -0.127 0.000 1.076 161 V CB -0.301 31.467 31.823 -0.092 0.000 0.664 161 V HN 0.367 nan 8.190 nan 0.000 0.461 162 L N -0.110 121.014 121.223 -0.164 0.000 2.395 162 L HA -0.031 4.307 4.340 -0.003 0.000 0.218 162 L C 2.590 179.303 176.870 -0.263 0.000 1.130 162 L CA 1.265 55.972 54.840 -0.221 0.000 0.826 162 L CB -0.718 41.227 42.059 -0.189 0.000 0.941 162 L HN 0.497 nan 8.230 nan 0.000 0.451 163 V N -1.115 118.665 119.914 -0.223 0.000 2.358 163 V HA -0.229 3.889 4.120 -0.003 0.000 0.246 163 V C 2.663 178.673 176.094 -0.141 0.000 1.047 163 V CA 2.185 64.367 62.300 -0.196 0.000 1.035 163 V CB -0.398 31.311 31.823 -0.191 0.000 0.658 163 V HN 0.567 nan 8.190 nan 0.000 0.452 164 S N 0.497 116.082 115.700 -0.191 0.000 2.399 164 S HA -0.260 4.208 4.470 -0.003 0.000 0.231 164 S C 2.269 176.780 174.600 -0.147 0.000 1.022 164 S CA 1.597 59.766 58.200 -0.051 0.000 0.983 164 S CB -0.850 62.297 63.200 -0.089 0.000 0.803 164 S HN 0.745 nan 8.310 nan 0.000 0.480 165 R N 0.822 121.136 120.500 -0.309 0.000 2.081 165 R HA 0.059 4.397 4.340 -0.003 0.000 0.235 165 R C 2.218 177.983 176.300 -0.892 0.000 1.131 165 R CA 1.696 57.457 56.100 -0.565 0.000 0.960 165 R CB -0.469 29.447 30.300 -0.639 0.000 0.856 165 R HN 0.534 nan 8.270 nan 0.000 0.436 166 I N 0.754 120.891 120.570 -0.722 0.000 2.394 166 I HA -0.213 3.955 4.170 -0.003 0.000 0.251 166 I C 2.502 178.416 176.117 -0.338 0.000 1.136 166 I CA 1.163 62.071 61.300 -0.653 0.000 1.425 166 I CB -0.259 37.517 38.000 -0.373 0.000 1.079 166 I HN 0.286 nan 8.210 nan 0.000 0.425 167 A N 0.711 123.441 122.820 -0.151 0.000 1.902 167 A HA -0.158 4.159 4.320 -0.003 0.000 0.217 167 A C 2.560 180.133 177.584 -0.018 0.000 1.181 167 A CA 1.800 53.825 52.037 -0.020 0.000 0.623 167 A CB -0.867 18.198 19.000 0.107 0.000 0.818 167 A HN 0.408 nan 8.150 nan 0.000 0.443 168 A N -0.870 121.904 122.820 -0.076 0.000 1.865 168 A HA -0.173 4.145 4.320 -0.003 0.000 0.217 168 A C 1.991 179.658 177.584 0.138 0.000 1.191 168 A CA 1.637 53.672 52.037 -0.004 0.000 0.623 168 A CB -0.958 18.008 19.000 -0.057 0.000 0.826 168 A HN 0.732 nan 8.150 nan 0.000 0.444 169 W N -0.425 120.842 121.300 -0.056 0.000 2.338 169 W HA -0.123 4.534 4.660 -0.005 0.000 0.304 169 W C 2.450 179.117 176.519 0.246 0.000 1.212 169 W CA 1.009 58.370 57.345 0.027 0.000 1.264 169 W CB -1.280 27.932 29.460 -0.413 0.000 1.142 169 W HN 0.314 nan 8.180 nan 0.000 0.512 170 M N 0.001 119.807 119.600 0.344 0.000 2.080 170 M HA -0.184 4.293 4.480 -0.003 0.000 0.260 170 M C 2.402 179.034 176.300 0.553 0.000 1.068 170 M CA 2.252 57.872 55.300 0.533 0.000 1.109 170 M CB -0.822 31.842 32.600 0.106 0.000 1.342 170 M HN -0.049 nan 8.290 nan 0.000 0.405 171 A N -0.080 122.927 122.820 0.312 0.000 1.865 171 A HA -0.185 4.133 4.320 -0.003 0.000 0.217 171 A C 2.166 179.894 177.584 0.240 0.000 1.191 171 A CA 2.424 54.606 52.037 0.242 0.000 0.623 171 A CB -1.330 17.756 19.000 0.143 0.000 0.826 171 A HN 0.469 nan 8.150 nan 0.000 0.444 172 T N -1.550 113.140 114.554 0.227 0.000 2.635 172 T HA -0.241 4.107 4.350 -0.003 0.000 0.267 172 T C 1.812 176.654 174.700 0.236 0.000 1.040 172 T CA 1.986 64.172 62.100 0.142 0.000 1.156 172 T CB -0.497 68.354 68.868 -0.027 0.000 0.863 172 T HN 0.533 nan 8.240 nan 0.000 0.430 173 Y N 1.078 121.590 120.300 0.353 0.000 2.181 173 Y HA -0.024 4.525 4.550 -0.002 0.000 0.288 173 Y C 2.192 178.098 175.900 0.010 0.000 1.146 173 Y CA 0.883 59.173 58.100 0.317 0.000 1.164 173 Y CB -0.392 38.369 38.460 0.502 0.000 0.982 173 Y HN 0.129 nan 8.280 nan 0.000 0.515 174 L N -0.170 121.194 121.223 0.235 0.000 2.005 174 L HA -0.274 4.064 4.340 -0.003 0.000 0.207 174 L C 1.965 178.860 176.870 0.042 0.000 1.072 174 L CA 1.706 56.580 54.840 0.056 0.000 0.744 174 L CB -0.551 41.639 42.059 0.219 0.000 0.895 174 L HN 0.302 nan 8.230 nan 0.000 0.433 175 N N 0.112 118.858 118.700 0.077 0.000 2.069 175 N HA -0.228 4.510 4.740 -0.003 0.000 0.191 175 N C 1.450 176.911 175.510 -0.082 0.000 1.031 175 N CA 1.720 54.784 53.050 0.024 0.000 0.852 175 N CB -0.473 38.035 38.487 0.035 0.000 1.018 175 N HN 0.375 nan 8.380 nan 0.000 0.423 176 D N -0.131 120.172 120.400 -0.161 0.000 2.077 176 D HA -0.079 4.559 4.640 -0.003 0.000 0.197 176 D C 1.407 177.402 176.300 -0.508 0.000 0.983 176 D CA 1.458 55.240 54.000 -0.363 0.000 0.841 176 D CB -0.159 40.362 40.800 -0.465 0.000 0.992 176 D HN 0.370 nan 8.370 nan 0.000 0.450 177 H N -1.502 117.323 119.070 -0.409 0.000 2.595 177 H HA 0.340 4.894 4.556 -0.003 0.000 0.265 177 H C 1.378 176.473 175.328 -0.388 0.000 0.953 177 H CA 0.269 56.029 56.048 -0.480 0.000 1.197 177 H CB 0.790 30.050 29.762 -0.836 0.000 1.438 177 H HN 0.102 nan 8.280 nan 0.000 0.531 178 L N -0.766 120.329 121.223 -0.213 0.000 2.624 178 L HA 0.088 4.426 4.340 -0.003 0.000 0.222 178 L C 1.925 178.764 176.870 -0.051 0.000 1.046 178 L CA 0.105 54.839 54.840 -0.175 0.000 0.872 178 L CB 0.224 42.126 42.059 -0.261 0.000 1.190 178 L HN 0.049 nan 8.230 nan 0.000 0.487 179 E N 1.142 121.309 120.200 -0.054 0.000 2.097 179 E HA -0.196 4.152 4.350 -0.003 0.000 0.196 179 E C -0.482 176.092 176.600 -0.043 0.000 1.000 179 E CA 1.703 58.079 56.400 -0.040 0.000 0.804 179 E CB -1.228 28.472 29.700 0.000 0.000 0.740 179 E HN 0.378 nan 8.360 nan 0.000 0.454 180 P HA -0.148 nan 4.420 nan 0.000 0.216 180 P C 1.241 178.543 177.300 0.003 0.000 1.153 180 P CA 1.104 64.186 63.100 -0.031 0.000 0.848 180 P CB -0.327 31.349 31.700 -0.040 0.000 0.787 181 W N 0.361 121.591 121.300 -0.117 0.000 2.363 181 W HA -0.125 4.533 4.660 -0.003 0.000 0.296 181 W C 1.932 178.393 176.519 -0.097 0.000 1.212 181 W CA 1.234 58.523 57.345 -0.093 0.000 1.260 181 W CB -0.760 28.650 29.460 -0.084 0.000 1.131 181 W HN -0.209 nan 8.180 nan 0.000 0.530 182 I N 0.562 121.157 120.570 0.041 0.000 2.163 182 I HA -0.383 3.785 4.170 -0.003 0.000 0.243 182 I C 2.613 178.547 176.117 -0.306 0.000 1.085 182 I CA 1.400 62.602 61.300 -0.164 0.000 1.347 182 I CB -0.727 37.100 38.000 -0.288 0.000 1.044 182 I HN 0.009 nan 8.210 nan 0.000 0.408 183 Q N 0.180 119.850 119.800 -0.217 0.000 2.170 183 Q HA -0.254 4.084 4.340 -0.003 0.000 0.203 183 Q C 2.008 177.879 176.000 -0.214 0.000 0.976 183 Q CA 1.353 57.053 55.803 -0.172 0.000 0.858 183 Q CB -0.398 28.279 28.738 -0.103 0.000 0.907 183 Q HN 0.478 nan 8.270 nan 0.000 0.433 184 E N 0.873 120.901 120.200 -0.287 0.000 2.347 184 E HA -0.083 4.264 4.350 -0.003 0.000 0.196 184 E C -0.041 176.310 176.600 -0.417 0.000 1.008 184 E CA 0.620 56.835 56.400 -0.310 0.000 0.852 184 E CB 0.080 29.595 29.700 -0.310 0.000 0.783 184 E HN 0.307 nan 8.360 nan 0.000 0.505 185 N N -1.239 117.113 118.700 -0.578 0.000 2.480 185 N HA 0.328 5.065 4.740 -0.003 0.000 0.281 185 N C 0.057 175.337 175.510 -0.383 0.000 1.381 185 N CA 0.311 52.991 53.050 -0.616 0.000 0.903 185 N CB 1.610 39.370 38.487 -1.211 0.000 1.274 185 N HN 0.169 nan 8.380 nan 0.000 0.505 186 G N -0.634 108.018 108.800 -0.246 0.000 2.238 186 G HA2 0.016 3.974 3.960 -0.003 0.000 0.217 186 G HA3 0.016 3.974 3.960 -0.003 0.000 0.217 186 G C 0.545 175.401 174.900 -0.072 0.000 0.996 186 G CA -0.128 44.895 45.100 -0.129 0.000 0.632 186 G HN 0.855 nan 8.290 nan 0.000 0.503 187 G N -1.591 107.142 108.800 -0.112 0.000 2.728 187 G HA2 -0.060 3.898 3.960 -0.003 0.000 0.294 187 G HA3 -0.060 3.898 3.960 -0.003 0.000 0.294 187 G C 0.543 175.480 174.900 0.061 0.000 1.342 187 G CA 0.407 45.473 45.100 -0.057 0.000 0.866 187 G HN 0.994 nan 8.290 nan 0.000 0.534 188 W N -0.112 121.299 121.300 0.184 0.000 2.364 188 W HA -0.015 4.642 4.660 -0.005 0.000 0.281 188 W C 2.279 178.949 176.519 0.251 0.000 1.219 188 W CA 1.066 58.563 57.345 0.254 0.000 1.220 188 W CB -0.064 29.479 29.460 0.138 0.000 1.127 188 W HN 0.610 nan 8.180 nan 0.000 0.556 189 D N -0.678 119.924 120.400 0.337 0.000 2.190 189 D HA -0.202 4.436 4.640 -0.003 0.000 0.200 189 D C 2.186 178.611 176.300 0.207 0.000 0.992 189 D CA 2.311 56.447 54.000 0.226 0.000 0.854 189 D CB -0.963 39.917 40.800 0.132 0.000 0.936 189 D HN 0.255 nan 8.370 nan 0.000 0.462 190 T N -2.649 112.011 114.554 0.176 0.000 3.067 190 T HA -0.016 4.332 4.350 -0.003 0.000 0.261 190 T C 1.910 176.650 174.700 0.067 0.000 1.110 190 T CA 0.078 62.218 62.100 0.067 0.000 1.113 190 T CB -0.534 68.311 68.868 -0.039 0.000 0.917 190 T HN -0.001 nan 8.240 nan 0.000 0.499 191 F N 1.467 121.575 119.950 0.264 0.000 2.186 191 F HA 0.024 4.548 4.527 -0.005 0.000 0.299 191 F C 2.561 178.551 175.800 0.317 0.000 1.090 191 F CA 0.733 58.963 58.000 0.383 0.000 1.307 191 F CB -0.396 38.892 39.000 0.480 0.000 1.019 191 F HN 0.026 nan 8.300 nan 0.000 0.489 192 V N -0.146 119.997 119.914 0.382 0.000 2.244 192 V HA -0.288 3.830 4.120 -0.003 0.000 0.244 192 V C 2.325 178.520 176.094 0.168 0.000 1.042 192 V CA 2.103 64.549 62.300 0.244 0.000 1.006 192 V CB -0.751 31.181 31.823 0.182 0.000 0.641 192 V HN 0.335 nan 8.190 nan 0.000 0.446 193 E N -0.215 120.058 120.200 0.121 0.000 2.108 193 E HA -0.312 4.036 4.350 -0.003 0.000 0.203 193 E C 2.070 178.684 176.600 0.024 0.000 1.022 193 E CA 1.932 58.366 56.400 0.057 0.000 0.823 193 E CB -0.119 29.599 29.700 0.030 0.000 0.744 193 E HN 0.375 nan 8.360 nan 0.000 0.456 194 L N -0.663 120.562 121.223 0.004 0.000 2.307 194 L HA 0.136 4.474 4.340 -0.003 0.000 0.211 194 L C 0.052 176.793 176.870 -0.216 0.000 1.099 194 L CA 1.100 55.837 54.840 -0.171 0.000 0.816 194 L CB 0.004 41.864 42.059 -0.331 0.000 0.952 194 L HN 0.121 nan 8.230 nan 0.000 0.455 195 Y N -1.922 118.447 120.300 0.115 0.000 2.536 195 Y HA 0.621 5.168 4.550 -0.005 0.000 0.347 195 Y C 0.557 176.522 175.900 0.108 0.000 1.000 195 Y CA -0.411 57.771 58.100 0.137 0.000 1.051 195 Y CB 2.081 40.670 38.460 0.215 0.000 1.259 195 Y HN -0.115 nan 8.280 nan 0.000 0.468 196 G N 0.000 108.987 108.800 0.312 0.000 5.446 196 G HA2 0.000 3.958 3.960 -0.003 0.000 0.244 196 G HA3 0.000 3.958 3.960 -0.003 0.000 0.244 196 G CA 0.000 45.206 45.100 0.176 0.000 0.502 196 G HN 0.000 nan 8.290 nan 0.000 0.925