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 2hzs_1_B DATA FIRST_RESID 2 DATA SEQUENCE VQQLSLFGSI GDDGYDLLIS TLTTISGNPP LLYNSLCTVW KPNPSYDVEN DATA SEQUENCE VNSRNQLVEP NRIKLSKEVP FSYLIDETMM DKPLNFRILX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXESC SPWSLQISDI PAAGNNRSVS MQTIAETIIL SSAGKNSSVS DATA SEQUENCE SLMNGLGYVF EFQYLTIGVK FFMKHGLILE LQKIWQIEEA GNSQITSGGF DATA SEQUENCE LLKAYINVSX XXDIDRINYT ETVLMNLKKE LQGYIELSVP DRQSMDSRVA DATA SEQUENCE HGNILI 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 V HA 0.000 nan 4.120 nan 0.000 0.244 2 V C 0.000 176.125 176.094 0.052 0.000 1.182 2 V CA 0.000 62.329 62.300 0.048 0.000 1.235 2 V CB 0.000 31.854 31.823 0.052 0.000 1.184 3 Q N 3.590 123.426 119.800 0.060 0.000 2.348 3 Q HA 0.450 4.788 4.340 -0.003 0.000 0.265 3 Q C -0.620 175.430 176.000 0.083 0.000 0.998 3 Q CA -0.229 55.612 55.803 0.065 0.000 0.831 3 Q CB 2.216 30.990 28.738 0.061 0.000 1.251 3 Q HN 0.770 nan 8.270 nan 0.000 0.456 4 Q N 3.311 123.162 119.800 0.085 0.000 2.347 4 Q HA 0.395 4.733 4.340 -0.003 0.000 0.262 4 Q C -1.260 174.809 176.000 0.114 0.000 0.980 4 Q CA -0.679 55.190 55.803 0.110 0.000 0.867 4 Q CB 0.747 29.531 28.738 0.076 0.000 1.242 4 Q HN 0.380 nan 8.270 nan 0.000 0.453 5 L N 3.232 124.531 121.223 0.126 0.000 2.289 5 L HA 0.546 4.884 4.340 -0.003 0.000 0.285 5 L C -0.289 176.652 176.870 0.119 0.000 1.049 5 L CA 0.245 55.147 54.840 0.104 0.000 0.804 5 L CB 1.642 43.746 42.059 0.074 0.000 1.195 5 L HN 0.774 nan 8.230 nan 0.000 0.428 6 S N 2.992 118.756 115.700 0.106 0.000 2.625 6 S HA 0.899 5.368 4.470 -0.003 0.000 0.271 6 S C -1.149 173.477 174.600 0.044 0.000 1.161 6 S CA -0.956 57.278 58.200 0.056 0.000 0.820 6 S CB 1.462 64.683 63.200 0.035 0.000 1.137 6 S HN 0.360 nan 8.310 nan 0.000 0.470 7 L N 0.663 121.826 121.223 -0.100 0.000 2.434 7 L HA 0.711 5.049 4.340 -0.003 0.000 0.260 7 L C -1.660 175.089 176.870 -0.201 0.000 0.983 7 L CA -0.594 54.242 54.840 -0.007 0.000 0.820 7 L CB 1.964 44.015 42.059 -0.013 0.000 1.361 7 L HN 0.724 nan 8.230 nan 0.000 0.410 8 F N -0.237 119.733 119.950 0.033 0.000 2.611 8 F HA 0.911 5.436 4.527 -0.002 0.000 0.324 8 F C 0.675 176.484 175.800 0.015 0.000 1.061 8 F CA -0.489 57.531 58.000 0.034 0.000 0.954 8 F CB 2.310 41.329 39.000 0.031 0.000 1.301 8 F HN 0.452 nan 8.300 nan 0.000 0.482 9 G N -0.274 108.656 108.800 0.216 0.000 2.634 9 G HA2 0.640 4.599 3.960 -0.003 0.000 0.309 9 G HA3 0.640 4.599 3.960 -0.003 0.000 0.309 9 G C -1.622 173.345 174.900 0.112 0.000 1.299 9 G CA -0.339 44.827 45.100 0.109 0.000 0.798 9 G HN 1.076 nan 8.290 nan 0.000 0.490 10 S N -1.662 114.077 115.700 0.065 0.000 2.595 10 S HA 0.763 5.231 4.470 -0.003 0.000 0.270 10 S C -1.145 173.493 174.600 0.064 0.000 1.145 10 S CA -0.222 58.029 58.200 0.086 0.000 0.825 10 S CB 1.252 64.496 63.200 0.074 0.000 1.107 10 S HN 2.055 nan 8.310 nan 0.000 0.461 11 I N -1.850 118.791 120.570 0.118 0.000 2.908 11 I HA 0.870 5.038 4.170 -0.003 0.000 0.300 11 I C 0.008 176.234 176.117 0.183 0.000 1.385 11 I CA -1.045 60.326 61.300 0.117 0.000 1.004 11 I CB 1.506 39.568 38.000 0.103 0.000 1.309 11 I HN 0.926 nan 8.210 nan 0.000 0.449 12 G N 1.402 110.293 108.800 0.152 0.000 2.537 12 G HA2 0.235 4.194 3.960 -0.003 0.000 0.273 12 G HA3 0.235 4.194 3.960 -0.003 0.000 0.273 12 G C 0.169 175.209 174.900 0.234 0.000 1.189 12 G CA -0.265 44.923 45.100 0.148 0.000 0.881 12 G HN 0.823 nan 8.290 nan 0.000 0.535 13 D N 0.396 120.916 120.400 0.199 0.000 2.170 13 D HA -0.153 4.485 4.640 -0.003 0.000 0.193 13 D C 1.616 178.076 176.300 0.267 0.000 1.004 13 D CA 1.395 55.557 54.000 0.271 0.000 0.860 13 D CB 0.108 40.983 40.800 0.126 0.000 0.931 13 D HN 0.384 nan 8.370 nan 0.000 0.448 14 D N -0.241 120.267 120.400 0.181 0.000 2.264 14 D HA -0.055 4.583 4.640 -0.003 0.000 0.208 14 D C 2.012 178.416 176.300 0.172 0.000 0.966 14 D CA 0.810 54.905 54.000 0.158 0.000 0.864 14 D CB -0.393 40.472 40.800 0.109 0.000 0.933 14 D HN 0.285 nan 8.370 nan 0.000 0.499 15 G N -0.638 108.276 108.800 0.190 0.000 2.920 15 G HA2 -0.201 3.757 3.960 -0.003 0.000 0.208 15 G HA3 -0.201 3.757 3.960 -0.003 0.000 0.208 15 G C 1.275 176.270 174.900 0.159 0.000 1.159 15 G CA -0.179 45.024 45.100 0.171 0.000 0.784 15 G HN 0.182 nan 8.290 nan 0.000 0.535 16 Y N 2.322 122.652 120.300 0.050 0.000 2.014 16 Y HA -0.254 4.294 4.550 -0.003 0.000 0.270 16 Y C 2.403 178.288 175.900 -0.024 0.000 1.145 16 Y CA 2.207 60.269 58.100 -0.063 0.000 1.106 16 Y CB -0.203 38.229 38.460 -0.046 0.000 0.968 16 Y HN 0.226 nan 8.280 nan 0.000 0.484 17 D N 0.015 120.413 120.400 -0.003 0.000 2.133 17 D HA -0.225 4.413 4.640 -0.003 0.000 0.192 17 D C 2.229 178.476 176.300 -0.089 0.000 1.001 17 D CA 1.703 55.654 54.000 -0.082 0.000 0.844 17 D CB -0.816 40.013 40.800 0.048 0.000 0.944 17 D HN 0.387 nan 8.370 nan 0.000 0.447 18 L N 0.487 121.705 121.223 -0.008 0.000 2.017 18 L HA -0.125 4.213 4.340 -0.003 0.000 0.208 18 L C 2.195 179.099 176.870 0.057 0.000 1.073 18 L CA 1.287 56.137 54.840 0.017 0.000 0.745 18 L CB -0.760 41.334 42.059 0.058 0.000 0.894 18 L HN 0.005 nan 8.230 nan 0.000 0.432 19 L N -0.752 120.514 121.223 0.072 0.000 2.042 19 L HA -0.205 4.133 4.340 -0.003 0.000 0.210 19 L C 2.360 179.158 176.870 -0.121 0.000 1.076 19 L CA 1.673 56.523 54.840 0.017 0.000 0.749 19 L CB -0.674 41.319 42.059 -0.110 0.000 0.893 19 L HN 0.241 nan 8.230 nan 0.000 0.432 20 I N -1.081 119.341 120.570 -0.246 0.000 2.226 20 I HA -0.256 3.912 4.170 -0.003 0.000 0.245 20 I C 2.730 178.807 176.117 -0.066 0.000 1.100 20 I CA 1.687 62.883 61.300 -0.172 0.000 1.374 20 I CB -1.504 36.269 38.000 -0.377 0.000 1.057 20 I HN 0.388 nan 8.210 nan 0.000 0.413 21 S N 0.041 115.695 115.700 -0.077 0.000 2.368 21 S HA -0.167 4.301 4.470 -0.003 0.000 0.225 21 S C 2.072 176.641 174.600 -0.053 0.000 1.030 21 S CA 2.206 60.379 58.200 -0.045 0.000 0.999 21 S CB -0.198 62.975 63.200 -0.045 0.000 0.844 21 S HN 0.494 nan 8.310 nan 0.000 0.459 22 T N 2.817 117.342 114.554 -0.048 0.000 2.737 22 T HA 0.077 4.426 4.350 -0.003 0.000 0.265 22 T C 1.773 176.396 174.700 -0.130 0.000 1.038 22 T CA 1.424 63.500 62.100 -0.039 0.000 1.144 22 T CB -0.418 68.520 68.868 0.117 0.000 0.866 22 T HN 0.328 nan 8.240 nan 0.000 0.434 23 L N 0.773 121.835 121.223 -0.268 0.000 2.131 23 L HA -0.097 4.242 4.340 -0.003 0.000 0.210 23 L C 2.874 179.449 176.870 -0.490 0.000 1.092 23 L CA 1.054 55.541 54.840 -0.588 0.000 0.759 23 L CB -1.068 40.259 42.059 -1.219 0.000 0.903 23 L HN 0.290 nan 8.230 nan 0.000 0.435 24 T N -0.859 113.576 114.554 -0.198 0.000 2.777 24 T HA -0.153 4.195 4.350 -0.003 0.000 0.266 24 T C 1.958 176.653 174.700 -0.008 0.000 1.040 24 T CA 1.943 64.064 62.100 0.034 0.000 1.141 24 T CB -0.259 68.671 68.868 0.104 0.000 0.868 24 T HN 0.565 nan 8.240 nan 0.000 0.444 25 T N 1.147 115.676 114.554 -0.041 0.000 2.770 25 T HA 0.086 4.434 4.350 -0.003 0.000 0.263 25 T C 2.039 176.714 174.700 -0.041 0.000 1.039 25 T CA 0.684 62.766 62.100 -0.031 0.000 1.142 25 T CB -0.636 68.212 68.868 -0.034 0.000 0.868 25 T HN 0.310 nan 8.240 nan 0.000 0.435 26 I N 2.486 123.012 120.570 -0.074 0.000 2.286 26 I HA -0.159 4.009 4.170 -0.003 0.000 0.248 26 I C 2.902 178.981 176.117 -0.062 0.000 1.115 26 I CA 1.647 62.903 61.300 -0.073 0.000 1.392 26 I CB -0.348 37.589 38.000 -0.105 0.000 1.065 26 I HN 0.462 nan 8.210 nan 0.000 0.418 27 S N -0.577 115.078 115.700 -0.075 0.000 2.492 27 S HA 0.240 4.708 4.470 -0.003 0.000 0.218 27 S C 1.695 176.317 174.600 0.037 0.000 1.016 27 S CA 0.471 58.661 58.200 -0.016 0.000 0.916 27 S CB 0.826 64.022 63.200 -0.006 0.000 0.791 27 S HN 0.558 nan 8.310 nan 0.000 0.513 28 G N 1.297 110.118 108.800 0.036 0.000 2.195 28 G HA2 -0.198 3.761 3.960 -0.003 0.000 0.246 28 G HA3 -0.198 3.761 3.960 -0.003 0.000 0.246 28 G C -0.182 174.767 174.900 0.081 0.000 0.984 28 G CA 0.101 45.230 45.100 0.048 0.000 0.633 28 G HN 0.576 nan 8.290 nan 0.000 0.525 29 N N 1.069 119.853 118.700 0.139 0.000 2.240 29 N HA 0.539 5.278 4.740 -0.003 0.000 0.302 29 N C -2.924 172.726 175.510 0.233 0.000 1.106 29 N CA -1.162 51.985 53.050 0.163 0.000 0.778 29 N CB 3.018 41.613 38.487 0.181 0.000 1.431 29 N HN 0.101 nan 8.380 nan 0.000 0.479 30 P HA 0.264 nan 4.420 nan 0.000 0.276 30 P C -2.573 174.700 177.300 -0.044 0.000 1.261 30 P CA -0.951 62.227 63.100 0.130 0.000 0.800 30 P CB -0.217 31.519 31.700 0.059 0.000 1.066 31 P HA 0.207 nan 4.420 nan 0.000 0.272 31 P C -0.791 176.313 177.300 -0.327 0.000 1.230 31 P CA 0.164 62.817 63.100 -0.744 0.000 0.788 31 P CB 0.680 31.994 31.700 -0.643 0.000 0.949 32 L N 2.052 123.091 121.223 -0.307 0.000 2.319 32 L HA 0.329 4.667 4.340 -0.003 0.000 0.281 32 L C 0.470 177.363 176.870 0.038 0.000 1.005 32 L CA -1.309 53.484 54.840 -0.078 0.000 0.828 32 L CB 1.525 43.568 42.059 -0.026 0.000 1.227 32 L HN 0.290 nan 8.230 nan 0.000 0.415 33 L N 5.381 126.645 121.223 0.069 0.000 2.453 33 L HA 0.262 4.601 4.340 -0.003 0.000 0.272 33 L C -0.646 176.409 176.870 0.309 0.000 1.182 33 L CA 0.610 55.525 54.840 0.125 0.000 0.858 33 L CB 0.137 42.203 42.059 0.011 0.000 1.120 33 L HN 0.499 nan 8.230 nan 0.000 0.474 34 Y N 2.774 123.219 120.300 0.242 0.000 2.656 34 Y HA 0.683 5.232 4.550 -0.002 0.000 0.334 34 Y C -1.319 174.743 175.900 0.270 0.000 1.179 34 Y CA -1.430 56.822 58.100 0.253 0.000 1.050 34 Y CB 0.881 39.419 38.460 0.129 0.000 1.308 34 Y HN 0.809 nan 8.280 nan 0.000 0.456 35 N N 0.356 119.151 118.700 0.158 0.000 2.732 35 N HA 0.808 5.546 4.740 -0.003 0.000 0.259 35 N C -1.847 173.726 175.510 0.105 0.000 1.402 35 N CA -0.132 52.903 53.050 -0.026 0.000 0.829 35 N CB 2.244 40.562 38.487 -0.280 0.000 1.495 35 N HN 1.266 nan 8.380 nan 0.000 0.511 36 S N -0.630 115.116 115.700 0.077 0.000 2.542 36 S HA 0.559 5.027 4.470 -0.003 0.000 0.276 36 S C -1.928 172.690 174.600 0.031 0.000 1.148 36 S CA -0.980 57.260 58.200 0.066 0.000 0.886 36 S CB 0.859 64.147 63.200 0.147 0.000 1.109 36 S HN 0.809 nan 8.310 nan 0.000 0.458 37 L N 1.965 123.190 121.223 0.004 0.000 2.322 37 L HA 0.850 5.189 4.340 -0.003 0.000 0.281 37 L C -1.101 175.787 176.870 0.030 0.000 1.014 37 L CA -0.107 54.744 54.840 0.018 0.000 0.815 37 L CB 1.082 43.178 42.059 0.063 0.000 1.247 37 L HN 1.046 nan 8.230 nan 0.000 0.421 38 C N 2.578 121.772 119.300 -0.177 0.000 2.455 38 C HA 0.832 5.291 4.460 -0.003 0.000 0.320 38 C C -0.015 174.857 174.990 -0.197 0.000 1.226 38 C CA -0.540 58.335 59.018 -0.239 0.000 1.569 38 C CB 1.376 28.702 27.740 -0.690 0.000 2.200 38 C HN 0.878 nan 8.230 nan 0.000 0.491 39 T N 0.249 114.777 114.554 -0.043 0.000 2.812 39 T HA 0.693 5.042 4.350 -0.003 0.000 0.282 39 T C -0.747 173.804 174.700 -0.248 0.000 0.990 39 T CA -0.478 61.558 62.100 -0.105 0.000 0.960 39 T CB 0.971 69.919 68.868 0.134 0.000 0.948 39 T HN 0.392 nan 8.240 nan 0.000 0.438 40 V N 3.398 122.864 119.914 -0.747 0.000 2.472 40 V HA 0.628 4.747 4.120 -0.003 0.000 0.290 40 V C -0.895 174.765 176.094 -0.722 0.000 1.037 40 V CA -0.822 61.088 62.300 -0.651 0.000 0.908 40 V CB 0.888 32.018 31.823 -1.155 0.000 0.985 40 V HN 0.934 nan 8.190 nan 0.000 0.454 41 W N 3.413 124.587 121.300 -0.211 0.000 2.844 41 W HA 0.767 5.425 4.660 -0.003 0.000 0.340 41 W C -0.149 176.488 176.519 0.196 0.000 1.093 41 W CA -0.958 56.375 57.345 -0.020 0.000 1.212 41 W CB 1.518 31.020 29.460 0.070 0.000 1.422 41 W HN 0.564 nan 8.180 nan 0.000 0.515 42 K N 0.837 121.437 120.400 0.333 0.000 2.400 42 K HA 0.768 5.087 4.320 -0.003 0.000 0.246 42 K C -2.917 173.442 176.600 -0.402 0.000 0.995 42 K CA -2.248 54.084 56.287 0.076 0.000 0.840 42 K CB 1.952 34.458 32.500 0.009 0.000 1.293 42 K HN -0.028 nan 8.250 nan 0.000 0.445 43 P HA -0.073 nan 4.420 nan 0.000 0.265 43 P C -0.893 176.214 177.300 -0.322 0.000 1.193 43 P CA -0.147 62.480 63.100 -0.789 0.000 0.765 43 P CB 0.338 31.755 31.700 -0.473 0.000 0.823 44 N N 5.261 123.832 118.700 -0.216 0.000 2.411 44 N HA -0.044 4.694 4.740 -0.003 0.000 0.265 44 N C -1.190 174.223 175.510 -0.161 0.000 1.266 44 N CA -1.170 51.756 53.050 -0.207 0.000 0.889 44 N CB 0.236 38.448 38.487 -0.458 0.000 1.069 44 N HN 0.276 nan 8.380 nan 0.000 0.476 45 P HA -0.040 nan 4.420 nan 0.000 0.221 45 P C 0.976 178.233 177.300 -0.072 0.000 1.150 45 P CA 0.702 63.752 63.100 -0.084 0.000 0.800 45 P CB 0.326 31.985 31.700 -0.069 0.000 0.787 46 S N -1.248 114.370 115.700 -0.138 0.000 2.399 46 S HA -0.080 4.389 4.470 -0.003 0.000 0.231 46 S C 0.662 175.283 174.600 0.035 0.000 1.022 46 S CA 0.952 59.094 58.200 -0.097 0.000 0.983 46 S CB -0.635 62.455 63.200 -0.183 0.000 0.803 46 S HN 0.129 nan 8.310 nan 0.000 0.480 47 Y N 1.362 121.654 120.300 -0.014 0.000 2.320 47 Y HA 0.622 5.170 4.550 -0.003 0.000 0.324 47 Y C 0.048 175.935 175.900 -0.020 0.000 1.190 47 Y CA -2.241 55.851 58.100 -0.013 0.000 1.215 47 Y CB 0.412 38.864 38.460 -0.014 0.000 1.221 47 Y HN -0.067 nan 8.280 nan 0.000 0.486 48 D N 0.425 120.916 120.400 0.153 0.000 2.964 48 D HA 0.524 5.163 4.640 -0.003 0.000 0.234 48 D C -1.679 174.650 176.300 0.047 0.000 1.223 48 D CA -0.347 53.699 54.000 0.077 0.000 0.889 48 D CB 2.145 42.974 40.800 0.049 0.000 1.609 48 D HN 0.369 nan 8.370 nan 0.000 0.523 49 V N 2.179 122.113 119.914 0.034 0.000 3.001 49 V HA 0.554 4.672 4.120 -0.003 0.000 0.314 49 V C -0.552 175.552 176.094 0.018 0.000 1.099 49 V CA -0.523 61.789 62.300 0.019 0.000 0.989 49 V CB 1.984 33.818 31.823 0.017 0.000 1.040 49 V HN 0.589 nan 8.190 nan 0.000 0.434 50 E N 2.481 122.689 120.200 0.013 0.000 2.410 50 E HA 0.206 4.554 4.350 -0.003 0.000 0.255 50 E C -0.823 175.787 176.600 0.016 0.000 1.194 50 E CA -0.078 56.330 56.400 0.014 0.000 0.955 50 E CB 0.308 30.014 29.700 0.010 0.000 0.988 50 E HN 0.642 nan 8.360 nan 0.000 0.461 51 N N 0.654 119.364 118.700 0.017 0.000 3.025 51 N HA 0.238 4.976 4.740 -0.003 0.000 0.315 51 N C -1.472 174.049 175.510 0.018 0.000 1.511 51 N CA -0.008 53.054 53.050 0.020 0.000 1.097 51 N CB 0.947 39.446 38.487 0.020 0.000 1.395 51 N HN 0.073 nan 8.380 nan 0.000 0.511 52 V N -0.180 119.744 119.914 0.017 0.000 3.114 52 V HA 0.402 4.520 4.120 -0.003 0.000 0.308 52 V C -0.541 175.561 176.094 0.014 0.000 1.168 52 V CA -0.902 61.407 62.300 0.015 0.000 1.015 52 V CB 2.462 34.291 31.823 0.011 0.000 1.050 52 V HN 0.239 nan 8.190 nan 0.000 0.433 53 N N 1.044 119.752 118.700 0.013 0.000 2.285 53 N HA 0.128 4.867 4.740 -0.003 0.000 0.262 53 N C 1.244 176.760 175.510 0.009 0.000 1.299 53 N CA 0.737 53.794 53.050 0.012 0.000 0.930 53 N CB 0.944 39.438 38.487 0.011 0.000 1.157 53 N HN 0.837 nan 8.380 nan 0.000 0.532 54 S N -0.313 115.392 115.700 0.008 0.000 2.496 54 S HA 0.075 4.544 4.470 -0.003 0.000 0.224 54 S C 1.095 175.698 174.600 0.005 0.000 0.996 54 S CA 0.478 58.682 58.200 0.005 0.000 0.927 54 S CB 0.089 63.292 63.200 0.004 0.000 0.774 54 S HN 0.445 nan 8.310 nan 0.000 0.524 55 R N 1.157 121.660 120.500 0.006 0.000 2.359 55 R HA 0.352 4.690 4.340 -0.003 0.000 0.231 55 R C 0.244 176.548 176.300 0.006 0.000 0.913 55 R CA 0.249 56.352 56.100 0.006 0.000 1.075 55 R CB -0.361 29.943 30.300 0.006 0.000 1.087 55 R HN 0.414 nan 8.270 nan 0.000 0.515 56 N N 1.354 120.058 118.700 0.007 0.000 2.747 56 N HA -0.207 4.532 4.740 -0.003 0.000 0.249 56 N C -1.240 174.275 175.510 0.008 0.000 1.107 56 N CA 0.727 53.781 53.050 0.007 0.000 0.707 56 N CB -0.648 37.842 38.487 0.006 0.000 1.054 56 N HN 0.394 nan 8.380 nan 0.000 0.555 57 Q N 0.157 119.963 119.800 0.009 0.000 2.256 57 Q HA 0.435 4.773 4.340 -0.003 0.000 0.257 57 Q C 0.119 176.127 176.000 0.012 0.000 0.936 57 Q CA -0.852 54.957 55.803 0.010 0.000 0.903 57 Q CB 1.230 29.975 28.738 0.010 0.000 1.263 57 Q HN 0.276 nan 8.270 nan 0.000 0.440 58 L N 2.524 123.754 121.223 0.012 0.000 2.559 58 L HA 0.068 4.406 4.340 -0.003 0.000 0.274 58 L C -0.519 176.361 176.870 0.017 0.000 1.205 58 L CA 0.015 54.863 54.840 0.014 0.000 0.907 58 L CB 0.042 42.108 42.059 0.012 0.000 1.153 58 L HN 0.321 nan 8.230 nan 0.000 0.490 59 V N 3.585 123.511 119.914 0.021 0.000 2.540 59 V HA 0.279 4.397 4.120 -0.003 0.000 0.302 59 V C -0.161 175.950 176.094 0.029 0.000 1.035 59 V CA -0.866 61.450 62.300 0.027 0.000 0.873 59 V CB 1.953 33.794 31.823 0.031 0.000 0.992 59 V HN 0.687 nan 8.190 nan 0.000 0.428 60 E N 5.741 125.960 120.200 0.033 0.000 2.197 60 E HA 0.389 4.737 4.350 -0.003 0.000 0.281 60 E C -2.487 174.142 176.600 0.048 0.000 0.995 60 E CA -1.747 54.674 56.400 0.034 0.000 0.808 60 E CB 1.192 30.910 29.700 0.030 0.000 1.093 60 E HN 0.482 nan 8.360 nan 0.000 0.394 61 P HA 0.102 nan 4.420 nan 0.000 0.271 61 P C -0.796 176.551 177.300 0.078 0.000 1.216 61 P CA -0.127 63.007 63.100 0.057 0.000 0.771 61 P CB 0.754 32.470 31.700 0.026 0.000 0.864 62 N N 1.890 120.667 118.700 0.130 0.000 2.455 62 N HA 0.329 5.067 4.740 -0.003 0.000 0.278 62 N C -0.570 175.086 175.510 0.243 0.000 1.291 62 N CA -0.798 52.340 53.050 0.147 0.000 0.780 62 N CB 2.225 40.783 38.487 0.119 0.000 1.520 62 N HN 0.212 nan 8.380 nan 0.000 0.486 63 R N 0.608 121.231 120.500 0.205 0.000 2.500 63 R HA 0.534 4.872 4.340 -0.003 0.000 0.275 63 R C -0.184 176.229 176.300 0.188 0.000 1.051 63 R CA -0.439 55.814 56.100 0.255 0.000 1.088 63 R CB 1.044 31.450 30.300 0.177 0.000 1.063 63 R HN 0.476 nan 8.270 nan 0.000 0.511 64 I N 1.617 122.287 120.570 0.168 0.000 2.404 64 I HA 0.262 4.430 4.170 -0.003 0.000 0.293 64 I C -0.169 175.994 176.117 0.076 0.000 0.992 64 I CA -0.632 60.664 61.300 -0.006 0.000 1.149 64 I CB 1.809 39.625 38.000 -0.306 0.000 1.315 64 I HN 0.349 nan 8.210 nan 0.000 0.446 65 K N 6.228 126.653 120.400 0.041 0.000 2.307 65 K HA 0.539 4.857 4.320 -0.003 0.000 0.263 65 K C -1.571 175.061 176.600 0.054 0.000 0.973 65 K CA -0.650 55.677 56.287 0.066 0.000 0.846 65 K CB 1.138 33.678 32.500 0.068 0.000 1.100 65 K HN 0.344 nan 8.250 nan 0.000 0.438 66 L N 2.725 124.001 121.223 0.087 0.000 2.296 66 L HA 0.460 4.799 4.340 -0.003 0.000 0.286 66 L C -0.482 176.571 176.870 0.305 0.000 1.023 66 L CA 0.160 55.054 54.840 0.090 0.000 0.812 66 L CB 1.500 43.427 42.059 -0.220 0.000 1.223 66 L HN 0.657 nan 8.230 nan 0.000 0.421 67 S N 3.713 119.679 115.700 0.443 0.000 2.546 67 S HA 0.941 5.409 4.470 -0.003 0.000 0.274 67 S C -1.213 173.534 174.600 0.244 0.000 1.121 67 S CA -0.617 57.794 58.200 0.352 0.000 0.887 67 S CB 1.347 64.637 63.200 0.149 0.000 1.094 67 S HN 0.678 nan 8.310 nan 0.000 0.474 68 K N 1.274 121.680 120.400 0.009 0.000 2.658 68 K HA 0.502 4.820 4.320 -0.003 0.000 0.293 68 K C -1.434 175.056 176.600 -0.183 0.000 1.026 68 K CA -1.021 55.127 56.287 -0.232 0.000 0.871 68 K CB 0.624 32.683 32.500 -0.735 0.000 1.524 68 K HN 0.489 nan 8.250 nan 0.000 0.400 69 E N 1.235 121.323 120.200 -0.186 0.000 2.283 69 E HA 0.418 4.767 4.350 -0.003 0.000 0.267 69 E C -0.994 175.478 176.600 -0.213 0.000 1.045 69 E CA -0.794 55.517 56.400 -0.148 0.000 0.884 69 E CB 1.715 31.356 29.700 -0.098 0.000 1.106 69 E HN 0.345 nan 8.360 nan 0.000 0.408 70 V N 2.520 122.300 119.914 -0.223 0.000 2.588 70 V HA 0.321 4.439 4.120 -0.003 0.000 0.304 70 V C -2.344 173.604 176.094 -0.243 0.000 1.042 70 V CA -2.079 60.094 62.300 -0.211 0.000 0.877 70 V CB 1.857 33.577 31.823 -0.171 0.000 0.996 70 V HN 0.668 nan 8.190 nan 0.000 0.425 71 P HA 0.172 nan 4.420 nan 0.000 0.268 71 P C 0.320 177.595 177.300 -0.042 0.000 1.205 71 P CA 0.015 63.105 63.100 -0.017 0.000 0.771 71 P CB 0.360 32.156 31.700 0.160 0.000 0.858 72 F N 0.462 120.436 119.950 0.041 0.000 2.333 72 F HA -0.153 4.372 4.527 -0.003 0.000 0.300 72 F C 2.245 178.033 175.800 -0.020 0.000 1.083 72 F CA 1.526 59.529 58.000 0.005 0.000 1.395 72 F CB -0.702 38.292 39.000 -0.010 0.000 1.056 72 F HN 0.248 nan 8.300 nan 0.000 0.529 73 S N -1.713 114.065 115.700 0.130 0.000 2.453 73 S HA -0.153 4.316 4.470 -0.003 0.000 0.231 73 S C 1.224 175.711 174.600 -0.188 0.000 1.005 73 S CA 0.770 58.939 58.200 -0.050 0.000 0.949 73 S CB -0.406 62.719 63.200 -0.126 0.000 0.774 73 S HN 0.395 nan 8.310 nan 0.000 0.510 74 Y N 0.796 121.083 120.300 -0.023 0.000 2.458 74 Y HA 0.374 4.923 4.550 -0.003 0.000 0.256 74 Y C 1.586 177.451 175.900 -0.058 0.000 1.159 74 Y CA -0.482 57.589 58.100 -0.047 0.000 1.261 74 Y CB -0.233 38.192 38.460 -0.057 0.000 1.119 74 Y HN 0.137 nan 8.280 nan 0.000 0.524 75 L N -0.570 120.684 121.223 0.051 0.000 2.012 75 L HA -0.283 4.055 4.340 -0.003 0.000 0.210 75 L C 1.928 178.786 176.870 -0.019 0.000 1.073 75 L CA 1.175 56.014 54.840 -0.002 0.000 0.748 75 L CB -0.361 41.694 42.059 -0.006 0.000 0.891 75 L HN 0.273 nan 8.230 nan 0.000 0.431 76 I N -0.285 120.265 120.570 -0.034 0.000 2.179 76 I HA -0.287 3.882 4.170 -0.003 0.000 0.242 76 I C 2.198 178.296 176.117 -0.031 0.000 1.088 76 I CA 1.463 62.733 61.300 -0.050 0.000 1.357 76 I CB -1.238 36.719 38.000 -0.072 0.000 1.051 76 I HN 0.270 nan 8.210 nan 0.000 0.409 77 D N 0.991 121.380 120.400 -0.019 0.000 2.133 77 D HA -0.201 4.437 4.640 -0.003 0.000 0.195 77 D C 2.047 178.370 176.300 0.039 0.000 0.997 77 D CA 1.267 55.274 54.000 0.012 0.000 0.840 77 D CB -0.100 40.753 40.800 0.088 0.000 0.947 77 D HN 0.474 nan 8.370 nan 0.000 0.452 78 E N -0.722 119.507 120.200 0.050 0.000 2.478 78 E HA -0.009 4.340 4.350 -0.003 0.000 0.194 78 E C 1.577 178.195 176.600 0.029 0.000 1.045 78 E CA 0.743 57.167 56.400 0.040 0.000 0.868 78 E CB 0.421 30.144 29.700 0.038 0.000 0.885 78 E HN 0.437 nan 8.360 nan 0.000 0.505 79 T N -1.766 112.796 114.554 0.014 0.000 3.571 79 T HA 0.088 4.437 4.350 -0.003 0.000 0.217 79 T C 2.007 176.718 174.700 0.018 0.000 0.925 79 T CA -0.223 61.885 62.100 0.013 0.000 1.376 79 T CB -0.319 68.536 68.868 -0.021 0.000 1.375 79 T HN -0.127 nan 8.240 nan 0.000 0.404 80 M N 0.872 120.474 119.600 0.003 0.000 2.059 80 M HA 0.174 4.652 4.480 -0.003 0.000 0.259 80 M C 2.181 178.514 176.300 0.055 0.000 1.072 80 M CA 1.819 57.133 55.300 0.023 0.000 1.117 80 M CB -0.589 32.015 32.600 0.006 0.000 1.320 80 M HN 0.216 nan 8.290 nan 0.000 0.408 81 M N 0.032 119.654 119.600 0.036 0.000 2.608 81 M HA -0.013 4.465 4.480 -0.003 0.000 0.224 81 M C 0.750 177.093 176.300 0.072 0.000 1.204 81 M CA 0.093 55.432 55.300 0.065 0.000 0.984 81 M CB -0.469 32.072 32.600 -0.099 0.000 1.691 81 M HN 0.157 nan 8.290 nan 0.000 0.469 82 D N 1.221 121.656 120.400 0.058 0.000 2.104 82 D HA -0.140 4.498 4.640 -0.003 0.000 0.194 82 D C 1.593 177.927 176.300 0.058 0.000 0.994 82 D CA 1.458 55.486 54.000 0.047 0.000 0.830 82 D CB 0.450 41.266 40.800 0.026 0.000 0.959 82 D HN 0.014 nan 8.370 nan 0.000 0.452 83 K N 0.100 120.542 120.400 0.070 0.000 2.764 83 K HA 0.028 4.346 4.320 -0.003 0.000 0.324 83 K C -1.871 174.789 176.600 0.099 0.000 1.041 83 K CA -0.167 56.157 56.287 0.062 0.000 1.188 83 K CB -1.678 30.849 32.500 0.044 0.000 1.312 83 K HN -0.066 nan 8.250 nan 0.000 0.525 84 P HA -0.190 nan 4.420 nan 0.000 0.035 84 P C 0.808 178.200 177.300 0.154 0.000 0.507 84 P CA 0.508 63.678 63.100 0.117 0.000 1.047 84 P CB -0.578 31.197 31.700 0.124 0.000 1.842 85 L N 1.882 123.159 121.223 0.090 0.000 2.040 85 L HA -0.333 4.005 4.340 -0.003 0.000 0.228 85 L C 1.636 178.558 176.870 0.087 0.000 1.092 85 L CA 2.046 56.930 54.840 0.073 0.000 0.805 85 L CB -0.214 41.874 42.059 0.047 0.000 0.905 85 L HN 0.339 nan 8.230 nan 0.000 0.443 86 N N -0.778 117.980 118.700 0.096 0.000 2.515 86 N HA -0.048 4.691 4.740 -0.003 0.000 0.191 86 N C -0.067 175.531 175.510 0.147 0.000 1.182 86 N CA 0.303 53.409 53.050 0.095 0.000 0.879 86 N CB -0.152 38.381 38.487 0.076 0.000 0.984 86 N HN 0.269 nan 8.380 nan 0.000 0.453 87 F N 2.899 122.855 119.950 0.010 0.000 2.335 87 F HA 0.274 4.799 4.527 -0.003 0.000 0.365 87 F C 0.377 176.184 175.800 0.011 0.000 1.122 87 F CA -0.973 57.031 58.000 0.007 0.000 1.151 87 F CB 0.168 39.170 39.000 0.004 0.000 1.282 87 F HN -0.069 nan 8.300 nan 0.000 0.513 88 R N 4.302 124.603 120.500 -0.330 0.000 2.766 88 R HA 0.505 4.843 4.340 -0.003 0.000 0.270 88 R C -0.788 175.337 176.300 -0.292 0.000 1.035 88 R CA -0.899 55.015 56.100 -0.310 0.000 0.911 88 R CB 1.037 31.278 30.300 -0.099 0.000 1.243 88 R HN 0.546 nan 8.270 nan 0.000 0.460 89 I N -0.064 120.369 120.570 -0.228 0.000 3.081 89 I HA 0.107 4.276 4.170 -0.003 0.000 0.274 89 I C 0.121 176.145 176.117 -0.154 0.000 1.178 89 I CA 0.299 61.483 61.300 -0.194 0.000 1.460 89 I CB 0.128 38.012 38.000 -0.193 0.000 1.137 89 I HN 0.285 nan 8.210 nan 0.000 0.443 160 S N 1.002 116.707 115.700 0.009 0.000 2.686 160 S HA 0.471 4.939 4.470 -0.003 0.000 0.270 160 S C 0.691 175.312 174.600 0.034 0.000 1.194 160 S CA -0.284 57.927 58.200 0.017 0.000 0.990 160 S CB 0.831 64.038 63.200 0.012 0.000 1.029 160 S HN 0.670 nan 8.310 nan 0.000 0.560 161 C N 0.895 120.229 119.300 0.057 0.000 2.443 161 C HA 0.773 5.231 4.460 -0.003 0.000 0.369 161 C C 0.767 175.818 174.990 0.102 0.000 1.241 161 C CA -0.763 58.328 59.018 0.122 0.000 2.413 161 C CB -0.097 27.744 27.740 0.168 0.000 2.451 161 C HN 0.817 nan 8.230 nan 0.000 0.595 162 S N 2.519 118.286 115.700 0.112 0.000 2.645 162 S HA 0.519 4.988 4.470 -0.003 0.000 0.266 162 S C -2.447 172.084 174.600 -0.114 0.000 1.258 162 S CA -0.323 57.824 58.200 -0.088 0.000 0.990 162 S CB 0.223 63.251 63.200 -0.288 0.000 0.967 162 S HN 0.761 nan 8.310 nan 0.000 0.556 163 P HA 0.336 nan 4.420 nan 0.000 0.275 163 P C -1.222 175.909 177.300 -0.282 0.000 1.228 163 P CA -0.203 62.825 63.100 -0.120 0.000 0.786 163 P CB 0.376 32.010 31.700 -0.110 0.000 0.927 164 W N -0.310 120.969 121.300 -0.036 0.000 3.062 164 W HA 0.505 5.163 4.660 -0.003 0.000 0.336 164 W C -0.350 176.149 176.519 -0.034 0.000 1.224 164 W CA -0.414 56.911 57.345 -0.033 0.000 1.159 164 W CB 1.279 30.713 29.460 -0.043 0.000 1.454 164 W HN 0.066 nan 8.180 nan 0.000 0.569 165 S N 2.373 118.229 115.700 0.259 0.000 2.437 165 S HA 0.651 5.119 4.470 -0.003 0.000 0.305 165 S C -1.257 173.417 174.600 0.124 0.000 1.109 165 S CA -0.580 57.703 58.200 0.139 0.000 1.099 165 S CB 0.261 63.521 63.200 0.100 0.000 1.004 165 S HN 0.521 nan 8.310 nan 0.000 0.475 166 L N 5.232 126.487 121.223 0.052 0.000 2.287 166 L HA 0.599 4.938 4.340 -0.003 0.000 0.287 166 L C -0.781 176.084 176.870 -0.009 0.000 1.022 166 L CA -0.242 54.591 54.840 -0.012 0.000 0.814 166 L CB 1.165 43.178 42.059 -0.076 0.000 1.217 166 L HN 0.751 nan 8.230 nan 0.000 0.420 167 Q N 4.975 124.773 119.800 -0.005 0.000 2.372 167 Q HA 0.586 4.924 4.340 -0.003 0.000 0.273 167 Q C -1.571 174.433 176.000 0.006 0.000 1.078 167 Q CA -0.667 55.142 55.803 0.009 0.000 0.806 167 Q CB 3.357 32.116 28.738 0.035 0.000 1.332 167 Q HN 0.584 nan 8.270 nan 0.000 0.435 168 I N 1.438 122.014 120.570 0.011 0.000 2.466 168 I HA 0.343 4.512 4.170 -0.003 0.000 0.289 168 I C -0.485 175.653 176.117 0.036 0.000 1.026 168 I CA -0.181 61.133 61.300 0.023 0.000 1.078 168 I CB 2.101 40.108 38.000 0.012 0.000 1.249 168 I HN 0.606 nan 8.210 nan 0.000 0.429 169 S N 3.236 118.965 115.700 0.048 0.000 2.648 169 S HA 0.713 5.182 4.470 -0.003 0.000 0.305 169 S C -1.039 173.589 174.600 0.047 0.000 1.094 169 S CA -0.958 57.271 58.200 0.048 0.000 0.983 169 S CB 2.100 65.333 63.200 0.055 0.000 1.101 169 S HN 0.395 nan 8.310 nan 0.000 0.514 170 D N 0.617 121.043 120.400 0.042 0.000 2.272 170 D HA 0.365 5.003 4.640 -0.003 0.000 0.247 170 D C -0.117 176.205 176.300 0.036 0.000 0.990 170 D CA -0.676 53.347 54.000 0.038 0.000 0.931 170 D CB 1.201 42.022 40.800 0.034 0.000 1.195 170 D HN 0.631 nan 8.370 nan 0.000 0.477 171 I N 1.536 122.124 120.570 0.030 0.000 2.648 171 I HA 0.086 4.255 4.170 -0.003 0.000 0.284 171 I C -2.098 174.035 176.117 0.027 0.000 1.153 171 I CA -1.398 59.917 61.300 0.024 0.000 1.426 171 I CB 0.840 38.850 38.000 0.017 0.000 1.381 171 I HN 0.026 nan 8.210 nan 0.000 0.571 172 P HA -0.051 nan 4.420 nan 0.000 0.267 172 P C -0.882 176.435 177.300 0.029 0.000 1.195 172 P CA -0.076 63.045 63.100 0.035 0.000 0.773 172 P CB 0.383 32.106 31.700 0.038 0.000 0.837 173 A N 2.325 125.165 122.820 0.033 0.000 2.565 173 A HA 0.379 4.698 4.320 -0.003 0.000 0.237 173 A C 0.689 178.287 177.584 0.023 0.000 1.053 173 A CA 0.367 52.421 52.037 0.028 0.000 0.755 173 A CB -0.553 18.466 19.000 0.031 0.000 0.980 173 A HN 0.609 nan 8.150 nan 0.000 0.506 174 A N 1.423 124.254 122.820 0.018 0.000 2.332 174 A HA 0.717 5.035 4.320 -0.003 0.000 0.258 174 A C 0.749 178.342 177.584 0.015 0.000 1.087 174 A CA 0.303 52.349 52.037 0.014 0.000 0.802 174 A CB 0.275 19.282 19.000 0.011 0.000 1.042 174 A HN 2.701 nan 8.150 nan 0.000 0.489 175 G N 1.267 110.075 108.800 0.013 0.000 2.220 175 G HA2 0.245 4.203 3.960 -0.003 0.000 0.232 175 G HA3 0.245 4.203 3.960 -0.003 0.000 0.232 175 G C -1.178 173.729 174.900 0.011 0.000 1.680 175 G CA -0.896 44.211 45.100 0.012 0.000 0.922 175 G HN 0.951 nan 8.290 nan 0.000 0.723 176 N N 1.322 120.028 118.700 0.009 0.000 2.530 176 N HA 0.293 5.032 4.740 -0.003 0.000 0.273 176 N C 0.286 175.801 175.510 0.009 0.000 1.173 176 N CA -0.260 52.795 53.050 0.008 0.000 0.967 176 N CB 0.684 39.174 38.487 0.006 0.000 1.109 176 N HN 0.635 nan 8.380 nan 0.000 0.453 177 N N -0.082 118.624 118.700 0.010 0.000 2.726 177 N HA -0.189 4.549 4.740 -0.003 0.000 0.253 177 N C -1.071 174.447 175.510 0.013 0.000 1.059 177 N CA 0.489 53.545 53.050 0.010 0.000 0.701 177 N CB -0.848 37.644 38.487 0.008 0.000 0.899 177 N HN 0.590 nan 8.380 nan 0.000 0.548 178 R N -0.892 119.618 120.500 0.016 0.000 2.357 178 R HA 0.462 4.800 4.340 -0.003 0.000 0.296 178 R C 1.186 177.499 176.300 0.021 0.000 1.052 178 R CA -0.134 55.978 56.100 0.020 0.000 0.988 178 R CB 0.893 31.209 30.300 0.026 0.000 1.025 178 R HN 0.307 nan 8.270 nan 0.000 0.469 179 S N 0.987 116.698 115.700 0.018 0.000 2.527 179 S HA 0.020 4.489 4.470 -0.003 0.000 0.222 179 S C 0.966 175.579 174.600 0.021 0.000 0.985 179 S CA 0.268 58.477 58.200 0.014 0.000 0.921 179 S CB -0.246 62.957 63.200 0.005 0.000 0.772 179 S HN 0.582 nan 8.310 nan 0.000 0.529 180 V N -2.780 117.153 119.914 0.032 0.000 3.258 180 V HA 0.748 4.866 4.120 -0.003 0.000 0.299 180 V C -0.611 175.522 176.094 0.064 0.000 1.376 180 V CA -0.803 61.526 62.300 0.048 0.000 1.063 180 V CB 1.204 33.050 31.823 0.038 0.000 1.103 180 V HN 0.096 nan 8.190 nan 0.000 0.451 181 S N 1.967 117.724 115.700 0.096 0.000 2.562 181 S HA 0.741 5.210 4.470 -0.003 0.000 0.275 181 S C -0.472 174.185 174.600 0.096 0.000 1.281 181 S CA -0.545 57.718 58.200 0.105 0.000 1.045 181 S CB 0.605 63.904 63.200 0.165 0.000 0.962 181 S HN 1.077 nan 8.310 nan 0.000 0.503 182 M N 4.827 124.474 119.600 0.077 0.000 2.106 182 M HA 0.370 4.849 4.480 -0.003 0.000 0.288 182 M C -1.176 175.163 176.300 0.066 0.000 0.941 182 M CA -0.336 55.007 55.300 0.071 0.000 0.934 182 M CB 1.297 33.931 32.600 0.056 0.000 1.551 182 M HN 0.780 nan 8.290 nan 0.000 0.437 183 Q N 3.003 122.846 119.800 0.073 0.000 2.340 183 Q HA 0.481 4.819 4.340 -0.003 0.000 0.268 183 Q C -1.257 174.777 176.000 0.057 0.000 1.031 183 Q CA -0.567 55.274 55.803 0.063 0.000 0.804 183 Q CB 2.118 30.898 28.738 0.070 0.000 1.286 183 Q HN 0.665 nan 8.270 nan 0.000 0.448 184 T N 4.577 119.160 114.554 0.048 0.000 2.869 184 T HA 0.454 4.802 4.350 -0.003 0.000 0.295 184 T C -0.199 174.526 174.700 0.042 0.000 0.987 184 T CA 0.011 62.137 62.100 0.043 0.000 1.109 184 T CB 0.217 69.108 68.868 0.037 0.000 0.932 184 T HN 0.461 nan 8.240 nan 0.000 0.518 185 I N 2.348 122.942 120.570 0.040 0.000 2.468 185 I HA 0.478 4.646 4.170 -0.003 0.000 0.285 185 I C -0.080 176.056 176.117 0.031 0.000 1.039 185 I CA -1.088 60.234 61.300 0.037 0.000 1.074 185 I CB 1.652 39.675 38.000 0.039 0.000 1.228 185 I HN 0.631 nan 8.210 nan 0.000 0.436 186 A N 6.161 128.997 122.820 0.026 0.000 2.276 186 A HA 0.604 4.923 4.320 -0.003 0.000 0.300 186 A C -0.337 177.254 177.584 0.012 0.000 1.235 186 A CA -0.207 51.841 52.037 0.017 0.000 0.867 186 A CB 0.643 19.650 19.000 0.012 0.000 1.137 186 A HN 0.785 nan 8.150 nan 0.000 0.527 187 E N 1.841 122.049 120.200 0.013 0.000 2.317 187 E HA 0.652 5.000 4.350 -0.003 0.000 0.270 187 E C -1.093 175.511 176.600 0.007 0.000 0.885 187 E CA -0.448 55.959 56.400 0.012 0.000 0.760 187 E CB 2.088 31.802 29.700 0.024 0.000 1.227 187 E HN 0.551 nan 8.360 nan 0.000 0.434 188 T N 2.662 117.217 114.554 0.002 0.000 2.864 188 T HA 0.524 4.872 4.350 -0.003 0.000 0.299 188 T C -1.410 173.297 174.700 0.010 0.000 1.166 188 T CA -0.699 61.401 62.100 -0.000 0.000 1.007 188 T CB 1.009 69.868 68.868 -0.016 0.000 1.219 188 T HN 0.378 nan 8.240 nan 0.000 0.506 189 I N 3.330 123.908 120.570 0.013 0.000 2.404 189 I HA 0.457 4.625 4.170 -0.003 0.000 0.293 189 I C -0.122 176.013 176.117 0.029 0.000 0.992 189 I CA -0.861 60.455 61.300 0.028 0.000 1.149 189 I CB 1.456 39.469 38.000 0.022 0.000 1.315 189 I HN 0.640 nan 8.210 nan 0.000 0.446 190 I N 6.421 127.027 120.570 0.060 0.000 2.315 190 I HA 0.212 4.380 4.170 -0.003 0.000 0.291 190 I C 1.039 177.195 176.117 0.066 0.000 1.006 190 I CA -0.147 61.191 61.300 0.063 0.000 1.265 190 I CB 1.435 39.498 38.000 0.105 0.000 1.387 190 I HN 0.506 nan 8.210 nan 0.000 0.475 191 L N 4.742 125.985 121.223 0.034 0.000 2.316 191 L HA 0.171 4.509 4.340 -0.003 0.000 0.207 191 L C 0.707 177.588 176.870 0.020 0.000 1.070 191 L CA 0.386 55.237 54.840 0.018 0.000 0.820 191 L CB 0.067 42.129 42.059 0.005 0.000 0.992 191 L HN 0.804 nan 8.230 nan 0.000 0.466 192 S N -1.631 114.084 115.700 0.025 0.000 2.669 192 S HA 0.598 5.066 4.470 -0.003 0.000 0.266 192 S C -0.816 173.795 174.600 0.019 0.000 1.149 192 S CA -0.321 57.893 58.200 0.023 0.000 0.842 192 S CB 1.694 64.899 63.200 0.007 0.000 1.160 192 S HN 0.101 nan 8.310 nan 0.000 0.487 193 S N -0.239 115.470 115.700 0.015 0.000 2.625 193 S HA 0.995 5.464 4.470 -0.003 0.000 0.271 193 S C -0.690 173.912 174.600 0.003 0.000 1.161 193 S CA -0.465 57.739 58.200 0.006 0.000 0.820 193 S CB 1.008 64.212 63.200 0.006 0.000 1.137 193 S HN 2.401 nan 8.310 nan 0.000 0.470 194 A N -0.439 122.380 122.820 -0.001 0.000 2.601 194 A HA 1.007 5.326 4.320 -0.003 0.000 0.291 194 A C 0.172 177.755 177.584 -0.002 0.000 1.075 194 A CA -0.050 51.987 52.037 -0.000 0.000 0.671 194 A CB 0.512 19.511 19.000 -0.001 0.000 1.277 194 A HN 2.831 nan 8.150 nan 0.000 0.417 195 G N 0.205 109.005 108.800 -0.000 0.000 2.409 195 G HA2 0.024 3.982 3.960 -0.003 0.000 0.421 195 G HA3 0.024 3.982 3.960 -0.003 0.000 0.421 195 G C 0.454 175.355 174.900 0.002 0.000 1.259 195 G CA 0.178 45.278 45.100 -0.000 0.000 1.011 195 G HN 0.856 nan 8.290 nan 0.000 0.497 196 K N 0.279 120.681 120.400 0.003 0.000 1.965 196 K HA -0.078 4.241 4.320 -0.003 0.000 0.218 196 K C 0.685 177.289 176.600 0.006 0.000 1.048 196 K CA 1.551 57.841 56.287 0.005 0.000 0.960 196 K CB -0.356 32.147 32.500 0.006 0.000 0.732 196 K HN 0.470 nan 8.250 nan 0.000 0.444 197 N N 1.645 120.348 118.700 0.006 0.000 2.767 197 N HA 0.029 4.767 4.740 -0.003 0.000 0.238 197 N C 0.213 175.723 175.510 -0.001 0.000 1.083 197 N CA 0.046 53.100 53.050 0.006 0.000 0.964 197 N CB 1.302 39.795 38.487 0.010 0.000 1.252 197 N HN 0.199 nan 8.380 nan 0.000 0.512 198 S N -0.782 114.918 115.700 0.001 0.000 2.548 198 S HA -0.024 4.444 4.470 -0.003 0.000 0.215 198 S C 0.918 175.518 174.600 0.001 0.000 0.976 198 S CA -0.537 57.662 58.200 -0.001 0.000 0.908 198 S CB -0.096 63.107 63.200 0.005 0.000 0.781 198 S HN 0.410 nan 8.310 nan 0.000 0.519 199 S N 1.144 116.847 115.700 0.006 0.000 2.560 199 S HA 0.232 4.701 4.470 -0.003 0.000 0.284 199 S C 1.149 175.733 174.600 -0.026 0.000 1.327 199 S CA -0.188 58.020 58.200 0.014 0.000 1.055 199 S CB 1.168 64.383 63.200 0.024 0.000 0.868 199 S HN 0.375 nan 8.310 nan 0.000 0.506 200 V N 2.896 122.788 119.914 -0.036 0.000 2.546 200 V HA -0.155 3.964 4.120 -0.003 0.000 0.254 200 V C 2.495 178.421 176.094 -0.280 0.000 1.076 200 V CA 2.655 64.840 62.300 -0.191 0.000 1.087 200 V CB -0.860 30.771 31.823 -0.320 0.000 0.674 200 V HN 1.094 nan 8.190 nan 0.000 0.470 201 S N -0.635 115.011 115.700 -0.089 0.000 2.355 201 S HA -0.170 4.299 4.470 -0.003 0.000 0.222 201 S C 2.163 176.755 174.600 -0.013 0.000 1.031 201 S CA 2.019 60.247 58.200 0.045 0.000 0.993 201 S CB -0.350 62.965 63.200 0.191 0.000 0.859 201 S HN 0.789 nan 8.310 nan 0.000 0.453 202 S N 1.904 117.598 115.700 -0.011 0.000 2.356 202 S HA -0.003 4.466 4.470 -0.003 0.000 0.223 202 S C 1.832 176.404 174.600 -0.046 0.000 1.032 202 S CA 1.371 59.570 58.200 -0.001 0.000 1.005 202 S CB -0.604 62.598 63.200 0.003 0.000 0.867 202 S HN 0.458 nan 8.310 nan 0.000 0.449 203 L N 0.717 121.877 121.223 -0.105 0.000 2.079 203 L HA -0.146 4.192 4.340 -0.003 0.000 0.210 203 L C 2.570 179.323 176.870 -0.194 0.000 1.081 203 L CA 0.904 55.661 54.840 -0.138 0.000 0.752 203 L CB -0.555 41.406 42.059 -0.163 0.000 0.896 203 L HN 0.320 nan 8.230 nan 0.000 0.433 204 M N -0.529 118.870 119.600 -0.335 0.000 2.175 204 M HA -0.161 4.318 4.480 -0.003 0.000 0.264 204 M C 1.923 178.183 176.300 -0.067 0.000 1.063 204 M CA 1.629 56.684 55.300 -0.408 0.000 1.119 204 M CB -1.446 30.540 32.600 -1.023 0.000 1.377 204 M HN 0.339 nan 8.290 nan 0.000 0.415 205 N N -0.116 118.593 118.700 0.016 0.000 2.120 205 N HA -0.102 4.636 4.740 -0.003 0.000 0.188 205 N C 1.804 177.394 175.510 0.134 0.000 1.024 205 N CA 1.075 54.204 53.050 0.133 0.000 0.852 205 N CB -0.338 38.224 38.487 0.125 0.000 1.003 205 N HN 0.448 nan 8.380 nan 0.000 0.424 206 G N 0.878 109.712 108.800 0.057 0.000 2.462 206 G HA2 -0.186 3.772 3.960 -0.003 0.000 0.220 206 G HA3 -0.186 3.772 3.960 -0.003 0.000 0.220 206 G C 1.254 176.185 174.900 0.051 0.000 1.121 206 G CA 0.603 45.730 45.100 0.045 0.000 0.758 206 G HN 0.104 nan 8.290 nan 0.000 0.559 207 L N 0.128 121.382 121.223 0.052 0.000 2.492 207 L HA 0.337 4.675 4.340 -0.003 0.000 0.223 207 L C 1.990 178.992 176.870 0.220 0.000 1.132 207 L CA 0.874 55.758 54.840 0.075 0.000 0.850 207 L CB -0.084 41.959 42.059 -0.025 0.000 0.966 207 L HN 0.392 nan 8.230 nan 0.000 0.454 208 G N -2.321 106.643 108.800 0.273 0.000 2.131 208 G HA2 -0.279 3.679 3.960 -0.003 0.000 0.201 208 G HA3 -0.279 3.679 3.960 -0.003 0.000 0.201 208 G C -0.152 174.940 174.900 0.319 0.000 1.000 208 G CA -0.437 44.879 45.100 0.360 0.000 0.680 208 G HN 0.164 nan 8.290 nan 0.000 0.514 209 Y N -0.904 119.472 120.300 0.127 0.000 2.587 209 Y HA 0.708 5.257 4.550 -0.002 0.000 0.337 209 Y C 0.610 176.642 175.900 0.220 0.000 1.065 209 Y CA -0.628 57.558 58.100 0.144 0.000 1.126 209 Y CB 2.325 40.852 38.460 0.113 0.000 1.279 209 Y HN 0.576 nan 8.280 nan 0.000 0.489 210 V N -0.576 119.568 119.914 0.382 0.000 2.962 210 V HA 0.500 4.618 4.120 -0.003 0.000 0.313 210 V C -0.875 175.416 176.094 0.328 0.000 1.099 210 V CA -1.497 61.019 62.300 0.360 0.000 0.971 210 V CB 1.820 33.707 31.823 0.107 0.000 1.028 210 V HN 0.643 nan 8.190 nan 0.000 0.430 211 F N 1.670 121.562 119.950 -0.097 0.000 2.538 211 F HA 0.353 4.879 4.527 -0.003 0.000 0.371 211 F C 1.113 176.682 175.800 -0.385 0.000 1.087 211 F CA 0.831 58.360 58.000 -0.786 0.000 1.250 211 F CB 1.091 39.554 39.000 -0.894 0.000 1.110 211 F HN 0.971 nan 8.300 nan 0.000 0.570 212 E N 5.290 124.740 120.200 -1.249 0.000 2.290 212 E HA 0.191 4.540 4.350 -0.003 0.000 0.195 212 E C -0.730 175.375 176.600 -0.824 0.000 0.938 212 E CA 0.174 56.169 56.400 -0.675 0.000 1.018 212 E CB 0.369 29.915 29.700 -0.257 0.000 1.042 212 E HN 0.513 nan 8.360 nan 0.000 0.483 213 F N -0.008 119.246 119.950 -1.160 0.000 2.745 213 F HA 0.486 5.012 4.527 -0.003 0.000 0.316 213 F C -1.614 173.921 175.800 -0.442 0.000 1.155 213 F CA -1.024 56.576 58.000 -0.667 0.000 0.937 213 F CB 0.996 39.855 39.000 -0.235 0.000 1.361 213 F HN -0.001 nan 8.300 nan 0.000 0.472 214 Q N 1.482 121.380 119.800 0.163 0.000 2.391 214 Q HA 0.590 4.928 4.340 -0.003 0.000 0.279 214 Q C -2.348 173.888 176.000 0.393 0.000 1.028 214 Q CA -0.881 55.019 55.803 0.162 0.000 0.836 214 Q CB 3.185 32.079 28.738 0.260 0.000 1.414 214 Q HN 1.027 nan 8.270 nan 0.000 0.397 215 Y N 0.132 120.559 120.300 0.211 0.000 2.534 215 Y HA 0.772 5.320 4.550 -0.003 0.000 0.345 215 Y C -1.948 174.082 175.900 0.215 0.000 1.031 215 Y CA -1.395 56.845 58.100 0.232 0.000 1.022 215 Y CB 1.539 40.144 38.460 0.242 0.000 1.292 215 Y HN 0.644 nan 8.280 nan 0.000 0.459 216 L N 2.835 124.277 121.223 0.366 0.000 2.309 216 L HA 0.777 5.115 4.340 -0.003 0.000 0.282 216 L C -0.340 176.786 176.870 0.427 0.000 1.036 216 L CA -0.015 54.996 54.840 0.285 0.000 0.806 216 L CB 1.882 44.079 42.059 0.230 0.000 1.220 216 L HN 0.965 nan 8.230 nan 0.000 0.429 217 T N 5.530 120.274 114.554 0.317 0.000 2.848 217 T HA 0.705 5.053 4.350 -0.003 0.000 0.285 217 T C -0.742 174.080 174.700 0.203 0.000 0.995 217 T CA -0.465 61.832 62.100 0.328 0.000 0.970 217 T CB 0.498 69.568 68.868 0.337 0.000 0.976 217 T HN 0.510 nan 8.240 nan 0.000 0.441 218 I N 3.457 124.174 120.570 0.245 0.000 2.545 218 I HA 0.793 4.962 4.170 -0.003 0.000 0.292 218 I C 0.643 176.754 176.117 -0.011 0.000 1.040 218 I CA -0.815 60.550 61.300 0.109 0.000 1.068 218 I CB 2.197 40.390 38.000 0.322 0.000 1.251 218 I HN 0.975 nan 8.210 nan 0.000 0.424 219 G N 3.925 112.533 108.800 -0.321 0.000 2.489 219 G HA2 0.587 4.545 3.960 -0.003 0.000 0.305 219 G HA3 0.587 4.545 3.960 -0.003 0.000 0.305 219 G C -1.573 173.250 174.900 -0.129 0.000 1.311 219 G CA -0.468 44.545 45.100 -0.144 0.000 0.813 219 G HN 0.593 nan 8.290 nan 0.000 0.480 220 V N -1.744 118.257 119.914 0.144 0.000 2.769 220 V HA 0.938 5.056 4.120 -0.003 0.000 0.312 220 V C -0.438 175.755 176.094 0.166 0.000 1.061 220 V CA -0.931 61.450 62.300 0.134 0.000 0.931 220 V CB 1.426 33.247 31.823 -0.004 0.000 1.010 220 V HN 1.178 nan 8.190 nan 0.000 0.433 221 K N 2.181 122.560 120.400 -0.035 0.000 2.395 221 K HA 0.796 5.114 4.320 -0.003 0.000 0.247 221 K C -1.902 174.387 176.600 -0.518 0.000 0.973 221 K CA -0.691 55.485 56.287 -0.184 0.000 0.828 221 K CB 2.575 34.891 32.500 -0.307 0.000 1.272 221 K HN 0.528 nan 8.250 nan 0.000 0.439 222 F N 0.817 120.616 119.950 -0.251 0.000 2.547 222 F HA 0.422 4.947 4.527 -0.003 0.000 0.316 222 F C -0.928 174.695 175.800 -0.295 0.000 1.121 222 F CA -0.877 57.001 58.000 -0.203 0.000 0.911 222 F CB 1.494 40.436 39.000 -0.096 0.000 1.179 222 F HN 0.352 nan 8.300 nan 0.000 0.443 223 F N 4.069 124.095 119.950 0.126 0.000 2.411 223 F HA 0.591 5.117 4.527 -0.002 0.000 0.350 223 F C 0.270 176.093 175.800 0.038 0.000 1.114 223 F CA -0.348 57.675 58.000 0.037 0.000 1.135 223 F CB 1.009 40.014 39.000 0.008 0.000 1.120 223 F HN 0.317 nan 8.300 nan 0.000 0.495 224 M N 1.762 121.469 119.600 0.178 0.000 2.792 224 M HA 0.416 4.894 4.480 -0.003 0.000 0.290 224 M C -0.307 176.018 176.300 0.042 0.000 1.155 224 M CA -1.190 54.160 55.300 0.085 0.000 0.781 224 M CB 1.793 34.412 32.600 0.030 0.000 1.741 224 M HN 0.319 nan 8.290 nan 0.000 0.473 225 K N 0.103 120.502 120.400 -0.002 0.000 2.258 225 K HA 0.169 4.487 4.320 -0.003 0.000 0.264 225 K C -0.608 175.960 176.600 -0.055 0.000 1.007 225 K CA 0.230 56.440 56.287 -0.128 0.000 0.941 225 K CB 0.143 32.514 32.500 -0.215 0.000 0.966 225 K HN 0.677 nan 8.250 nan 0.000 0.480 226 H N -0.232 118.872 119.070 0.056 0.000 2.958 226 H HA -0.183 4.371 4.556 -0.004 0.000 0.274 226 H C 0.782 176.145 175.328 0.059 0.000 1.184 226 H CA 0.668 56.770 56.048 0.089 0.000 1.143 226 H CB -1.695 28.137 29.762 0.117 0.000 1.297 226 H HN 1.092 nan 8.280 nan 0.000 0.356 227 G N -0.857 107.990 108.800 0.079 0.000 2.143 227 G HA2 -0.295 3.663 3.960 -0.003 0.000 0.249 227 G HA3 -0.295 3.663 3.960 -0.003 0.000 0.249 227 G C 0.123 175.022 174.900 -0.001 0.000 0.981 227 G CA -0.017 45.118 45.100 0.059 0.000 0.665 227 G HN 0.550 nan 8.290 nan 0.000 0.528 228 L N 1.031 122.250 121.223 -0.005 0.000 2.367 228 L HA 0.743 5.082 4.340 -0.003 0.000 0.275 228 L C 0.211 176.984 176.870 -0.163 0.000 1.129 228 L CA -0.412 54.368 54.840 -0.100 0.000 0.839 228 L CB 0.556 42.585 42.059 -0.050 0.000 1.133 228 L HN 0.178 nan 8.230 nan 0.000 0.453 229 I N 5.663 125.993 120.570 -0.399 0.000 2.545 229 I HA 0.396 4.564 4.170 -0.003 0.000 0.292 229 I C -0.940 174.977 176.117 -0.333 0.000 1.040 229 I CA -0.520 60.520 61.300 -0.434 0.000 1.068 229 I CB 1.985 39.575 38.000 -0.684 0.000 1.251 229 I HN 0.479 nan 8.210 nan 0.000 0.424 230 L N 5.881 127.032 121.223 -0.120 0.000 2.356 230 L HA 0.481 4.819 4.340 -0.003 0.000 0.277 230 L C -0.771 176.182 176.870 0.138 0.000 0.996 230 L CA -0.255 54.597 54.840 0.020 0.000 0.822 230 L CB 1.601 43.687 42.059 0.044 0.000 1.256 230 L HN 0.550 nan 8.230 nan 0.000 0.413 231 E N 3.949 124.252 120.200 0.171 0.000 2.187 231 E HA 0.472 4.821 4.350 -0.003 0.000 0.268 231 E C -1.389 175.374 176.600 0.272 0.000 0.896 231 E CA -0.953 55.606 56.400 0.266 0.000 0.766 231 E CB 2.912 32.805 29.700 0.321 0.000 1.142 231 E HN 0.151 nan 8.360 nan 0.000 0.408 232 L N 3.759 125.168 121.223 0.309 0.000 2.294 232 L HA 0.247 4.585 4.340 -0.003 0.000 0.283 232 L C -0.844 176.259 176.870 0.389 0.000 1.015 232 L CA -0.148 54.866 54.840 0.289 0.000 0.831 232 L CB 0.928 43.100 42.059 0.187 0.000 1.217 232 L HN 0.524 nan 8.230 nan 0.000 0.420 233 Q N 3.515 123.560 119.800 0.408 0.000 2.433 233 Q HA 0.686 5.025 4.340 -0.003 0.000 0.279 233 Q C -1.224 174.884 176.000 0.179 0.000 1.105 233 Q CA -1.094 54.903 55.803 0.323 0.000 0.815 233 Q CB 2.730 31.631 28.738 0.272 0.000 1.403 233 Q HN 0.326 nan 8.270 nan 0.000 0.435 234 K N 1.330 121.737 120.400 0.011 0.000 2.378 234 K HA 0.592 4.910 4.320 -0.003 0.000 0.252 234 K C -1.251 175.147 176.600 -0.337 0.000 0.931 234 K CA -0.578 55.483 56.287 -0.377 0.000 0.794 234 K CB 1.832 33.967 32.500 -0.609 0.000 1.181 234 K HN 0.535 nan 8.250 nan 0.000 0.425 235 I N 1.890 122.169 120.570 -0.486 0.000 2.509 235 I HA 0.422 4.590 4.170 -0.003 0.000 0.293 235 I C -0.845 175.075 176.117 -0.329 0.000 1.020 235 I CA -0.701 60.490 61.300 -0.181 0.000 1.088 235 I CB 1.510 39.467 38.000 -0.072 0.000 1.267 235 I HN 0.360 nan 8.210 nan 0.000 0.430 236 W N 5.478 126.844 121.300 0.110 0.000 2.683 236 W HA 0.385 5.043 4.660 -0.003 0.000 0.329 236 W C -0.359 176.254 176.519 0.156 0.000 1.037 236 W CA -0.545 56.854 57.345 0.091 0.000 1.232 236 W CB 1.925 31.428 29.460 0.072 0.000 1.390 236 W HN 0.470 nan 8.180 nan 0.000 0.465 237 Q N 2.606 122.592 119.800 0.310 0.000 2.299 237 Q HA 0.365 4.703 4.340 -0.003 0.000 0.246 237 Q C -0.731 175.434 176.000 0.274 0.000 0.935 237 Q CA -0.043 55.936 55.803 0.293 0.000 0.887 237 Q CB 1.089 29.931 28.738 0.173 0.000 1.223 237 Q HN 0.293 nan 8.270 nan 0.000 0.439 238 I N 3.386 124.114 120.570 0.264 0.000 2.378 238 I HA 0.419 4.588 4.170 -0.003 0.000 0.291 238 I C -0.441 175.782 176.117 0.176 0.000 0.992 238 I CA -0.237 61.181 61.300 0.197 0.000 1.154 238 I CB 1.123 39.227 38.000 0.173 0.000 1.315 238 I HN 0.799 nan 8.210 nan 0.000 0.448 239 E N 4.020 124.298 120.200 0.129 0.000 2.412 239 E HA 0.256 4.604 4.350 -0.003 0.000 0.279 239 E C 0.094 176.738 176.600 0.073 0.000 0.984 239 E CA -0.719 55.745 56.400 0.107 0.000 0.788 239 E CB 2.254 32.015 29.700 0.102 0.000 1.277 239 E HN 0.354 nan 8.360 nan 0.000 0.455 240 E N 0.914 121.147 120.200 0.054 0.000 2.153 240 E HA -0.166 4.183 4.350 -0.003 0.000 0.194 240 E C 1.664 178.289 176.600 0.041 0.000 0.988 240 E CA 1.208 57.633 56.400 0.041 0.000 0.811 240 E CB -0.020 29.696 29.700 0.027 0.000 0.746 240 E HN 0.608 nan 8.360 nan 0.000 0.466 241 A N 0.574 123.419 122.820 0.042 0.000 2.178 241 A HA 0.124 4.442 4.320 -0.003 0.000 0.218 241 A C 1.055 178.665 177.584 0.043 0.000 1.157 241 A CA 1.358 53.417 52.037 0.036 0.000 0.689 241 A CB -0.225 18.796 19.000 0.034 0.000 0.787 241 A HN 0.299 nan 8.150 nan 0.000 0.465 242 G N -0.901 107.932 108.800 0.055 0.000 2.402 242 G HA2 0.093 4.052 3.960 -0.003 0.000 0.666 242 G HA3 0.093 4.052 3.960 -0.003 0.000 0.666 242 G C -1.259 173.693 174.900 0.087 0.000 1.402 242 G CA -0.564 44.573 45.100 0.062 0.000 0.920 242 G HN 0.382 nan 8.290 nan 0.000 0.651 243 N N 0.363 119.124 118.700 0.101 0.000 2.472 243 N HA 0.553 5.292 4.740 -0.003 0.000 0.277 243 N C 0.071 175.705 175.510 0.208 0.000 1.081 243 N CA 0.102 53.250 53.050 0.164 0.000 0.973 243 N CB 1.686 40.263 38.487 0.149 0.000 1.105 243 N HN 1.001 nan 8.380 nan 0.000 0.470 244 S N 0.317 116.141 115.700 0.207 0.000 2.473 244 S HA 0.185 4.653 4.470 -0.003 0.000 0.307 244 S C -0.221 174.455 174.600 0.127 0.000 1.094 244 S CA -1.002 57.290 58.200 0.153 0.000 1.070 244 S CB 2.137 65.376 63.200 0.067 0.000 1.019 244 S HN 0.573 nan 8.310 nan 0.000 0.480 245 Q N 2.884 122.704 119.800 0.034 0.000 2.348 245 Q HA 0.145 4.483 4.340 -0.003 0.000 0.251 245 Q C 0.535 176.365 176.000 -0.285 0.000 1.113 245 Q CA -0.571 55.027 55.803 -0.343 0.000 0.902 245 Q CB 0.164 28.602 28.738 -0.501 0.000 1.333 245 Q HN 0.754 nan 8.270 nan 0.000 0.457 246 I N 2.806 123.216 120.570 -0.268 0.000 2.335 246 I HA -0.225 3.943 4.170 -0.003 0.000 0.251 246 I C 2.014 177.989 176.117 -0.237 0.000 1.129 246 I CA 1.517 62.691 61.300 -0.210 0.000 1.402 246 I CB -1.451 36.431 38.000 -0.196 0.000 1.069 246 I HN 0.614 nan 8.210 nan 0.000 0.424 247 T N -2.789 111.562 114.554 -0.338 0.000 3.235 247 T HA 0.133 4.481 4.350 -0.003 0.000 0.251 247 T C 0.864 175.377 174.700 -0.312 0.000 1.060 247 T CA -0.184 61.731 62.100 -0.309 0.000 0.949 247 T CB -0.474 68.175 68.868 -0.366 0.000 1.020 247 T HN 0.120 nan 8.240 nan 0.000 0.564 248 S N 0.819 116.352 115.700 -0.279 0.000 2.702 248 S HA 0.348 4.816 4.470 -0.003 0.000 0.314 248 S C 1.660 176.168 174.600 -0.153 0.000 1.244 248 S CA 1.189 59.265 58.200 -0.207 0.000 1.058 248 S CB -0.712 62.409 63.200 -0.132 0.000 0.783 248 S HN 1.175 nan 8.310 nan 0.000 0.503 249 G N 3.138 111.854 108.800 -0.141 0.000 2.376 249 G HA2 0.012 3.970 3.960 -0.003 0.000 0.208 249 G HA3 0.012 3.970 3.960 -0.003 0.000 0.208 249 G C 0.515 175.370 174.900 -0.076 0.000 1.032 249 G CA 0.082 45.131 45.100 -0.084 0.000 0.641 249 G HN 1.590 nan 8.290 nan 0.000 0.503 250 G N -0.966 107.748 108.800 -0.144 0.000 2.588 250 G HA2 0.636 4.595 3.960 -0.003 0.000 0.281 250 G HA3 0.636 4.595 3.960 -0.003 0.000 0.281 250 G C -1.633 173.102 174.900 -0.274 0.000 1.223 250 G CA -0.329 44.725 45.100 -0.076 0.000 0.871 250 G HN 0.651 nan 8.290 nan 0.000 0.492 251 F N -0.205 119.753 119.950 0.014 0.000 2.532 251 F HA 0.665 5.190 4.527 -0.003 0.000 0.321 251 F C -0.068 175.758 175.800 0.044 0.000 1.089 251 F CA -0.811 57.207 58.000 0.029 0.000 0.926 251 F CB 2.193 41.255 39.000 0.103 0.000 1.168 251 F HN 0.353 nan 8.300 nan 0.000 0.459 252 L N 4.211 125.569 121.223 0.224 0.000 2.281 252 L HA 0.536 4.875 4.340 -0.003 0.000 0.285 252 L C -1.106 175.916 176.870 0.253 0.000 1.074 252 L CA -0.405 54.556 54.840 0.201 0.000 0.817 252 L CB 0.592 42.750 42.059 0.165 0.000 1.168 252 L HN 0.564 nan 8.230 nan 0.000 0.434 253 L N 6.089 127.442 121.223 0.215 0.000 2.282 253 L HA 0.539 4.877 4.340 -0.003 0.000 0.288 253 L C -0.638 176.284 176.870 0.086 0.000 1.033 253 L CA 0.052 54.980 54.840 0.148 0.000 0.807 253 L CB 0.840 42.942 42.059 0.072 0.000 1.209 253 L HN 0.774 nan 8.230 nan 0.000 0.423 254 K N 4.323 124.722 120.400 -0.000 0.000 2.443 254 K HA 0.858 5.176 4.320 -0.003 0.000 0.252 254 K C -1.763 174.756 176.600 -0.135 0.000 0.933 254 K CA -0.604 55.514 56.287 -0.281 0.000 0.792 254 K CB 1.728 34.077 32.500 -0.250 0.000 1.185 254 K HN 0.739 nan 8.250 nan 0.000 0.425 255 A N 3.853 126.539 122.820 -0.222 0.000 2.330 255 A HA 0.699 5.017 4.320 -0.003 0.000 0.313 255 A C -1.716 175.842 177.584 -0.044 0.000 1.124 255 A CA -0.623 51.345 52.037 -0.114 0.000 0.774 255 A CB 0.446 19.373 19.000 -0.121 0.000 1.198 255 A HN 0.787 nan 8.150 nan 0.000 0.465 256 Y N -0.453 119.772 120.300 -0.125 0.000 2.656 256 Y HA 0.823 5.371 4.550 -0.003 0.000 0.334 256 Y C -1.591 174.295 175.900 -0.024 0.000 1.179 256 Y CA -1.576 56.474 58.100 -0.083 0.000 1.050 256 Y CB 1.012 39.420 38.460 -0.086 0.000 1.308 256 Y HN 0.506 nan 8.280 nan 0.000 0.456 257 I N 2.022 122.663 120.570 0.119 0.000 2.656 257 I HA 0.319 4.488 4.170 -0.003 0.000 0.292 257 I C -1.328 174.913 176.117 0.207 0.000 1.144 257 I CA -0.795 60.547 61.300 0.069 0.000 1.038 257 I CB 2.388 40.406 38.000 0.031 0.000 1.244 257 I HN 0.701 nan 8.210 nan 0.000 0.420 258 N N 4.426 123.248 118.700 0.204 0.000 2.426 258 N HA 0.490 5.228 4.740 -0.003 0.000 0.275 258 N C -1.204 174.378 175.510 0.120 0.000 1.019 258 N CA -0.501 52.656 53.050 0.179 0.000 0.941 258 N CB 2.046 40.648 38.487 0.191 0.000 1.123 258 N HN 0.149 nan 8.380 nan 0.000 0.486 259 V N 2.373 122.348 119.914 0.102 0.000 2.350 259 V HA 0.236 4.355 4.120 -0.003 0.000 0.285 259 V C 0.141 176.276 176.094 0.068 0.000 1.014 259 V CA -0.652 61.698 62.300 0.084 0.000 0.831 259 V CB 1.090 32.962 31.823 0.081 0.000 1.000 259 V HN 0.692 nan 8.190 nan 0.000 0.433 265 I N 1.956 122.542 120.570 0.027 0.000 2.185 265 I HA -0.257 3.911 4.170 -0.003 0.000 0.246 265 I C 1.862 178.003 176.117 0.040 0.000 1.088 265 I CA 1.405 62.724 61.300 0.031 0.000 1.347 265 I CB -0.794 37.220 38.000 0.025 0.000 1.041 265 I HN 0.541 nan 8.210 nan 0.000 0.415 266 D N 0.471 120.891 120.400 0.034 0.000 2.156 266 D HA -0.264 4.375 4.640 -0.003 0.000 0.190 266 D C 2.222 178.568 176.300 0.077 0.000 0.998 266 D CA 1.666 55.691 54.000 0.041 0.000 0.842 266 D CB -0.343 40.465 40.800 0.012 0.000 0.974 266 D HN 0.275 nan 8.370 nan 0.000 0.447 267 R N 0.268 120.806 120.500 0.065 0.000 2.211 267 R HA -0.139 4.199 4.340 -0.003 0.000 0.240 267 R C 2.170 178.551 176.300 0.134 0.000 1.144 267 R CA 0.669 56.835 56.100 0.109 0.000 0.992 267 R CB -0.018 30.325 30.300 0.071 0.000 0.869 267 R HN 0.169 nan 8.270 nan 0.000 0.462 268 I N 0.532 121.156 120.570 0.091 0.000 2.333 268 I HA -0.160 4.008 4.170 -0.003 0.000 0.246 268 I C 1.369 177.526 176.117 0.067 0.000 1.106 268 I CA 1.379 62.723 61.300 0.073 0.000 1.411 268 I CB -1.097 36.935 38.000 0.054 0.000 1.082 268 I HN 0.293 nan 8.210 nan 0.000 0.420 269 N N -0.477 118.267 118.700 0.074 0.000 2.409 269 N HA -0.196 4.542 4.740 -0.003 0.000 0.179 269 N C 1.875 177.427 175.510 0.069 0.000 1.032 269 N CA 0.482 53.567 53.050 0.057 0.000 0.898 269 N CB 0.049 38.569 38.487 0.054 0.000 0.971 269 N HN 0.254 nan 8.380 nan 0.000 0.441 270 Y N 1.931 122.219 120.300 -0.019 0.000 2.243 270 Y HA -0.070 4.480 4.550 0.000 0.000 0.293 270 Y C 2.357 178.229 175.900 -0.047 0.000 1.124 270 Y CA 1.223 59.298 58.100 -0.041 0.000 1.159 270 Y CB -0.436 37.999 38.460 -0.040 0.000 1.008 270 Y HN -0.098 nan 8.280 nan 0.000 0.527 271 T N 0.543 115.088 114.554 -0.014 0.000 2.788 271 T HA -0.165 4.183 4.350 -0.003 0.000 0.268 271 T C 1.615 176.248 174.700 -0.112 0.000 1.044 271 T CA 1.734 63.789 62.100 -0.076 0.000 1.139 271 T CB -0.193 68.698 68.868 0.039 0.000 0.867 271 T HN 0.454 nan 8.240 nan 0.000 0.454 272 E N 0.703 120.865 120.200 -0.064 0.000 2.077 272 E HA -0.120 4.229 4.350 -0.003 0.000 0.193 272 E C 2.440 178.977 176.600 -0.104 0.000 0.989 272 E CA 1.423 57.790 56.400 -0.055 0.000 0.800 272 E CB -0.305 29.382 29.700 -0.022 0.000 0.746 272 E HN 0.419 nan 8.360 nan 0.000 0.452 273 T N 1.140 115.599 114.554 -0.158 0.000 2.684 273 T HA -0.139 4.209 4.350 -0.003 0.000 0.267 273 T C 2.163 176.718 174.700 -0.242 0.000 1.036 273 T CA 1.195 63.179 62.100 -0.193 0.000 1.148 273 T CB -0.288 68.440 68.868 -0.233 0.000 0.863 273 T HN -0.023 nan 8.240 nan 0.000 0.436 274 V N 1.614 121.313 119.914 -0.359 0.000 2.287 274 V HA -0.144 3.975 4.120 -0.003 0.000 0.248 274 V C 2.531 178.531 176.094 -0.156 0.000 1.053 274 V CA 1.319 63.441 62.300 -0.296 0.000 1.027 274 V CB -0.683 30.953 31.823 -0.312 0.000 0.646 274 V HN 0.330 nan 8.190 nan 0.000 0.447 275 L N -1.037 120.111 121.223 -0.124 0.000 2.046 275 L HA -0.131 4.207 4.340 -0.003 0.000 0.208 275 L C 2.398 179.226 176.870 -0.070 0.000 1.077 275 L CA 1.980 56.772 54.840 -0.081 0.000 0.747 275 L CB -1.191 40.835 42.059 -0.054 0.000 0.896 275 L HN 0.284 nan 8.230 nan 0.000 0.432 276 M N -0.610 118.946 119.600 -0.073 0.000 2.159 276 M HA -0.158 4.320 4.480 -0.003 0.000 0.263 276 M C 1.888 178.154 176.300 -0.057 0.000 1.063 276 M CA 1.194 56.461 55.300 -0.056 0.000 1.110 276 M CB -1.351 31.218 32.600 -0.053 0.000 1.374 276 M HN 0.315 nan 8.290 nan 0.000 0.411 277 N N 0.478 119.133 118.700 -0.075 0.000 2.244 277 N HA -0.101 4.637 4.740 -0.003 0.000 0.183 277 N C 1.787 177.266 175.510 -0.052 0.000 1.016 277 N CA 0.839 53.851 53.050 -0.063 0.000 0.866 277 N CB -0.382 38.059 38.487 -0.077 0.000 0.980 277 N HN 0.275 nan 8.380 nan 0.000 0.430 278 L N 1.748 122.936 121.223 -0.059 0.000 2.072 278 L HA -0.029 4.309 4.340 -0.003 0.000 0.205 278 L C 2.199 179.038 176.870 -0.051 0.000 1.079 278 L CA 1.678 56.483 54.840 -0.058 0.000 0.752 278 L CB -0.426 41.592 42.059 -0.069 0.000 0.906 278 L HN -0.017 nan 8.230 nan 0.000 0.436 279 K N -0.344 120.029 120.400 -0.046 0.000 2.026 279 K HA -0.276 4.042 4.320 -0.003 0.000 0.208 279 K C 2.284 178.868 176.600 -0.026 0.000 1.048 279 K CA 1.743 58.009 56.287 -0.036 0.000 0.929 279 K CB -0.077 32.407 32.500 -0.027 0.000 0.713 279 K HN 0.135 nan 8.250 nan 0.000 0.439 280 K N 1.533 121.918 120.400 -0.025 0.000 2.057 280 K HA -0.169 4.150 4.320 -0.003 0.000 0.207 280 K C 1.763 178.356 176.600 -0.012 0.000 1.049 280 K CA 1.868 58.145 56.287 -0.017 0.000 0.931 280 K CB -0.147 32.341 32.500 -0.021 0.000 0.714 280 K HN 0.247 nan 8.250 nan 0.000 0.440 281 E N -0.534 119.655 120.200 -0.018 0.000 2.338 281 E HA -0.075 4.273 4.350 -0.003 0.000 0.197 281 E C 1.036 177.638 176.600 0.004 0.000 1.007 281 E CA 0.658 57.052 56.400 -0.011 0.000 0.849 281 E CB 0.125 29.812 29.700 -0.022 0.000 0.774 281 E HN 0.326 nan 8.360 nan 0.000 0.506 282 L N 0.450 121.671 121.223 -0.003 0.000 2.693 282 L HA 0.169 4.507 4.340 -0.003 0.000 0.235 282 L C 0.907 177.794 176.870 0.029 0.000 1.127 282 L CA -0.301 54.547 54.840 0.014 0.000 0.914 282 L CB 0.277 42.304 42.059 -0.053 0.000 1.193 282 L HN 0.089 nan 8.230 nan 0.000 0.502 283 Q N 0.609 120.420 119.800 0.018 0.000 2.349 283 Q HA 0.175 4.513 4.340 -0.003 0.000 0.287 283 Q C 1.224 177.254 176.000 0.050 0.000 1.044 283 Q CA 1.332 57.148 55.803 0.022 0.000 0.918 283 Q CB 0.645 29.390 28.738 0.012 0.000 1.242 283 Q HN 0.353 nan 8.270 nan 0.000 0.405 284 G N 2.712 111.545 108.800 0.055 0.000 2.420 284 G HA2 -0.395 3.564 3.960 -0.003 0.000 0.221 284 G HA3 -0.395 3.564 3.960 -0.003 0.000 0.221 284 G C 0.442 175.426 174.900 0.140 0.000 1.117 284 G CA 0.439 45.583 45.100 0.072 0.000 0.657 284 G HN 0.800 nan 8.290 nan 0.000 0.512 285 Y N 0.677 120.968 120.300 -0.015 0.000 2.217 285 Y HA 0.619 5.168 4.550 -0.003 0.000 0.286 285 Y C 1.034 176.927 175.900 -0.011 0.000 1.117 285 Y CA 0.948 59.037 58.100 -0.017 0.000 1.113 285 Y CB 0.327 38.769 38.460 -0.030 0.000 1.053 285 Y HN 0.422 nan 8.280 nan 0.000 0.501 286 I N 1.916 122.366 120.570 -0.200 0.000 2.533 286 I HA 0.226 4.395 4.170 -0.003 0.000 0.290 286 I C -1.140 174.903 176.117 -0.124 0.000 1.056 286 I CA -0.874 60.255 61.300 -0.284 0.000 1.057 286 I CB 1.715 39.391 38.000 -0.539 0.000 1.240 286 I HN 0.355 nan 8.210 nan 0.000 0.423 287 E N 7.731 127.891 120.200 -0.067 0.000 2.197 287 E HA 0.607 4.955 4.350 -0.003 0.000 0.281 287 E C -1.681 174.908 176.600 -0.017 0.000 0.995 287 E CA -0.617 55.765 56.400 -0.030 0.000 0.808 287 E CB 1.441 31.137 29.700 -0.006 0.000 1.093 287 E HN 0.651 nan 8.360 nan 0.000 0.394 288 L N 3.462 124.678 121.223 -0.011 0.000 2.313 288 L HA 0.498 4.836 4.340 -0.003 0.000 0.283 288 L C -0.265 176.624 176.870 0.032 0.000 1.013 288 L CA -0.603 54.243 54.840 0.009 0.000 0.816 288 L CB 1.487 43.535 42.059 -0.018 0.000 1.236 288 L HN 0.825 nan 8.230 nan 0.000 0.419 289 S N 1.536 117.277 115.700 0.070 0.000 2.740 289 S HA 0.690 5.158 4.470 -0.003 0.000 0.300 289 S C -0.627 174.043 174.600 0.117 0.000 1.147 289 S CA -0.903 57.340 58.200 0.071 0.000 0.871 289 S CB 1.929 65.160 63.200 0.052 0.000 1.173 289 S HN 0.140 nan 8.310 nan 0.000 0.510 290 V N 3.422 123.389 119.914 0.089 0.000 2.408 290 V HA 0.399 4.517 4.120 -0.003 0.000 0.267 290 V C -1.678 174.460 176.094 0.074 0.000 1.047 290 V CA -1.210 61.152 62.300 0.104 0.000 0.937 290 V CB 0.296 32.160 31.823 0.068 0.000 0.999 290 V HN 0.826 nan 8.190 nan 0.000 0.472 291 P HA 0.134 nan 4.420 nan 0.000 0.274 291 P C -0.540 176.742 177.300 -0.030 0.000 1.246 291 P CA -0.472 62.610 63.100 -0.030 0.000 0.795 291 P CB 0.719 32.310 31.700 -0.181 0.000 1.006 292 D N 0.947 121.317 120.400 -0.049 0.000 2.450 292 D HA -0.024 4.614 4.640 -0.003 0.000 0.247 292 D C 1.477 177.753 176.300 -0.039 0.000 1.162 292 D CA 0.146 54.124 54.000 -0.037 0.000 0.879 292 D CB 0.646 41.419 40.800 -0.043 0.000 1.163 292 D HN 0.206 nan 8.370 nan 0.000 0.472 293 R N 2.592 123.081 120.500 -0.019 0.000 2.113 293 R HA -0.207 4.132 4.340 -0.003 0.000 0.244 293 R C 1.821 178.108 176.300 -0.022 0.000 1.142 293 R CA 1.280 57.372 56.100 -0.013 0.000 0.953 293 R CB -0.194 30.104 30.300 -0.002 0.000 0.860 293 R HN 0.600 nan 8.270 nan 0.000 0.438 294 Q N 0.233 120.018 119.800 -0.026 0.000 2.297 294 Q HA -0.066 4.272 4.340 -0.003 0.000 0.208 294 Q C 1.740 177.715 176.000 -0.042 0.000 0.981 294 Q CA 1.213 56.999 55.803 -0.029 0.000 0.876 294 Q CB -0.121 28.599 28.738 -0.029 0.000 0.921 294 Q HN 0.246 nan 8.270 nan 0.000 0.446 295 S N -0.134 115.530 115.700 -0.059 0.000 2.593 295 S HA 0.183 4.652 4.470 -0.003 0.000 0.217 295 S C 1.174 175.720 174.600 -0.090 0.000 0.966 295 S CA 0.198 58.347 58.200 -0.085 0.000 0.914 295 S CB 0.163 63.294 63.200 -0.115 0.000 0.776 295 S HN 0.328 nan 8.310 nan 0.000 0.523 296 M N 1.343 120.907 119.600 -0.061 0.000 2.785 296 M HA 0.277 4.755 4.480 -0.003 0.000 0.374 296 M C -0.909 175.389 176.300 -0.004 0.000 1.221 296 M CA -0.105 55.170 55.300 -0.041 0.000 0.912 296 M CB 0.702 33.278 32.600 -0.040 0.000 1.355 296 M HN -0.108 nan 8.290 nan 0.000 0.513 297 D N 0.505 120.904 120.400 -0.002 0.000 2.440 297 D HA 0.238 4.877 4.640 -0.003 0.000 0.239 297 D C 0.584 176.903 176.300 0.030 0.000 1.084 297 D CA -0.149 53.860 54.000 0.015 0.000 0.843 297 D CB 1.341 42.144 40.800 0.005 0.000 1.097 297 D HN 0.213 nan 8.370 nan 0.000 0.531 298 S N 2.985 118.717 115.700 0.053 0.000 2.605 298 S HA 0.176 4.644 4.470 -0.003 0.000 0.217 298 S C 0.951 175.600 174.600 0.081 0.000 0.958 298 S CA -0.493 57.755 58.200 0.081 0.000 0.919 298 S CB -0.018 63.246 63.200 0.107 0.000 0.780 298 S HN 0.331 nan 8.310 nan 0.000 0.507 299 R N 1.204 121.740 120.500 0.059 0.000 2.623 299 R HA 0.288 4.627 4.340 -0.003 0.000 0.271 299 R C -0.516 175.816 176.300 0.053 0.000 1.043 299 R CA -0.091 56.043 56.100 0.057 0.000 1.083 299 R CB 0.482 30.806 30.300 0.039 0.000 0.974 299 R HN 0.170 nan 8.270 nan 0.000 0.436 300 V N 2.290 122.237 119.914 0.055 0.000 2.607 300 V HA 0.336 4.455 4.120 -0.003 0.000 0.289 300 V C 0.712 176.830 176.094 0.040 0.000 1.053 300 V CA 0.627 62.955 62.300 0.046 0.000 0.996 300 V CB 1.330 33.173 31.823 0.034 0.000 0.995 300 V HN 1.059 nan 8.190 nan 0.000 0.476 301 A N 2.177 125.027 122.820 0.050 0.000 1.633 301 A HA 0.377 4.695 4.320 -0.003 0.000 0.212 301 A C 0.695 178.384 177.584 0.175 0.000 1.823 301 A CA 0.517 52.595 52.037 0.069 0.000 1.343 301 A CB 0.211 19.224 19.000 0.022 0.000 1.309 301 A HN 0.832 nan 8.150 nan 0.000 0.404 302 H N -2.099 116.963 119.070 -0.013 0.000 4.938 302 H HA 0.502 5.057 4.556 -0.003 0.000 0.304 302 H C -0.092 175.225 175.328 -0.019 0.000 1.251 302 H CA 0.401 56.440 56.048 -0.015 0.000 0.308 302 H CB 0.748 30.502 29.762 -0.015 0.000 1.447 302 H HN 0.773 nan 8.280 nan 0.000 0.529 303 G N 1.224 110.063 108.800 0.066 0.000 3.876 303 G HA2 0.161 4.119 3.960 -0.003 0.000 0.249 303 G HA3 0.161 4.119 3.960 -0.003 0.000 0.249 303 G C -1.590 173.335 174.900 0.042 0.000 3.894 303 G CA -0.593 44.481 45.100 -0.043 0.000 0.527 303 G HN 0.441 nan 8.290 nan 0.000 0.244 304 N N 1.144 119.914 118.700 0.116 0.000 2.421 304 N HA 0.543 5.282 4.740 -0.003 0.000 0.285 304 N C 0.460 175.994 175.510 0.041 0.000 1.027 304 N CA -0.721 52.402 53.050 0.121 0.000 0.918 304 N CB 0.902 39.445 38.487 0.094 0.000 1.152 304 N HN 0.125 nan 8.380 nan 0.000 0.485 305 I N 4.236 124.825 120.570 0.030 0.000 2.363 305 I HA 0.121 4.289 4.170 -0.003 0.000 0.292 305 I C 0.262 176.379 176.117 -0.000 0.000 1.075 305 I CA -0.312 60.991 61.300 0.006 0.000 1.333 305 I CB 0.010 38.012 38.000 0.003 0.000 1.415 305 I HN 0.507 nan 8.210 nan 0.000 0.502 306 L N 7.439 128.655 121.223 -0.011 0.000 2.534 306 L HA 0.088 4.427 4.340 -0.003 0.000 0.271 306 L C 0.438 177.298 176.870 -0.016 0.000 1.178 306 L CA 0.070 54.900 54.840 -0.017 0.000 0.907 306 L CB 0.116 42.159 42.059 -0.027 0.000 1.164 306 L HN 0.383 nan 8.230 nan 0.000 0.482 307 I N 0.000 120.561 120.570 -0.015 0.000 2.984 307 I HA 0.000 4.168 4.170 -0.003 0.000 0.288 307 I CA 0.000 61.292 61.300 -0.014 0.000 1.566 307 I CB 0.000 37.990 38.000 -0.017 0.000 1.214 307 I HN 0.000 nan 8.210 nan 0.000 0.494