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 2z48_1_A DATA FIRST_RESID 2 DATA SEQUENCE VLcTNPLDIG ELRSFKSKQc VDIVGNQGSG NIATYDcDGL SDQQIIIcGD DATA SEQUENCE GTIRNEARNY cFTPDGSGNA NVMSSPcTLY PEIPSSQRWR QGRRKTFTDN DATA SEQUENCE GGIEQVATEI INLASGKcLD IEGSDGTGDI GVYDcQNLDD QYFYVRSRGP DATA SEQUENCE ELFYGRLRNE KSDLcLDVEG SDGKGNVLMY ScEDNLDQWF RYYENGEIVN DATA SEQUENCE AKSGMcLDVE GSDGSGNVGI YRcDDLRDQM WSRPNAYcNG DYcSFLNKES DATA SEQUENCE NKcLDVSGDQ GTGDVGTWQc DGLPDQRFKW VFDDWEVPTA TWNMVGcDQN DATA SEQUENCE GKVSQQISNT ISFSSTVTAG VAVEVSSTIE KGVIFAKATV SVKVTASLSK DATA SEQUENCE AWTNSQSGTT AITYTcDNYD SDEEFTRGcM WQLAIETTEV KSGDLLVWNP DATA SEQUENCE QIVKcTRSNT APGcAPFTKc ANEDcTFcTD I 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 0.000 176.117 176.094 0.038 0.000 1.182 2 V CA 0.000 62.336 62.300 0.061 0.000 1.235 2 V CB 0.000 31.860 31.823 0.062 0.000 1.184 3 L N 1.419 122.654 121.223 0.020 0.000 2.479 3 L HA 0.511 4.798 4.340 -0.089 0.000 0.270 3 L C 0.590 177.442 176.870 -0.029 0.000 1.236 3 L CA 0.130 54.971 54.840 0.002 0.000 0.823 3 L CB -0.143 41.911 42.059 -0.007 0.000 1.098 3 L HN 0.508 nan 8.230 nan 0.000 0.500 4 c N 2.190 120.773 118.600 -0.029 0.000 2.619 4 c HA 0.311 4.828 4.570 -0.089 0.000 0.389 4 c C 1.928 175.945 174.090 -0.122 0.000 1.314 4 c CA 0.240 56.535 56.329 -0.058 0.000 1.678 4 c CB -1.240 41.251 42.510 -0.031 0.000 2.398 4 c HN 1.037 nan 8.230 nan 0.000 0.582 5 T N 1.154 115.576 114.554 -0.220 0.000 3.081 5 T HA 0.007 4.303 4.350 -0.089 0.000 0.255 5 T C 0.649 175.194 174.700 -0.258 0.000 1.113 5 T CA 0.613 62.520 62.100 -0.321 0.000 1.082 5 T CB -0.333 68.121 68.868 -0.690 0.000 0.939 5 T HN 0.842 nan 8.240 nan 0.000 0.506 6 N N 1.213 119.793 118.700 -0.199 0.000 2.696 6 N HA 0.296 4.983 4.740 -0.089 0.000 0.308 6 N C -3.319 172.083 175.510 -0.179 0.000 1.915 6 N CA -2.098 50.842 53.050 -0.183 0.000 0.906 6 N CB 0.829 39.244 38.487 -0.119 0.000 1.284 6 N HN 0.227 nan 8.380 nan 0.000 0.488 7 P HA 0.120 nan 4.420 nan 0.000 0.272 7 P C 0.525 177.754 177.300 -0.119 0.000 1.223 7 P CA -0.390 62.630 63.100 -0.134 0.000 0.784 7 P CB 1.931 33.605 31.700 -0.043 0.000 0.923 8 L N -0.182 121.095 121.223 0.089 0.000 2.537 8 L HA 0.328 4.614 4.340 -0.089 0.000 0.224 8 L C 0.591 177.650 176.870 0.314 0.000 1.065 8 L CA 0.750 55.689 54.840 0.165 0.000 0.860 8 L CB 0.158 42.260 42.059 0.072 0.000 1.086 8 L HN 0.374 nan 8.230 nan 0.000 0.482 9 D N -0.766 119.799 120.400 0.275 0.000 2.769 9 D HA 0.449 5.035 4.640 -0.089 0.000 0.219 9 D C -1.394 174.962 176.300 0.093 0.000 1.245 9 D CA -0.241 53.847 54.000 0.146 0.000 0.801 9 D CB 2.287 43.127 40.800 0.067 0.000 1.598 9 D HN -0.149 nan 8.370 nan 0.000 0.485 10 I N 2.066 122.634 120.570 -0.003 0.000 2.478 10 I HA 0.801 4.917 4.170 -0.089 0.000 0.287 10 I C 0.620 176.708 176.117 -0.049 0.000 1.042 10 I CA -0.369 60.925 61.300 -0.011 0.000 1.067 10 I CB 1.905 39.907 38.000 0.002 0.000 1.233 10 I HN 0.488 nan 8.210 nan 0.000 0.431 11 G N 4.247 113.023 108.800 -0.040 0.000 2.325 11 G HA2 0.209 4.115 3.960 -0.089 0.000 0.295 11 G HA3 0.209 4.115 3.960 -0.089 0.000 0.295 11 G C -1.619 173.256 174.900 -0.042 0.000 1.274 11 G CA -0.847 44.226 45.100 -0.045 0.000 0.857 11 G HN 0.483 nan 8.290 nan 0.000 0.499 12 E N -0.233 119.939 120.200 -0.046 0.000 2.366 12 E HA 0.271 4.568 4.350 -0.089 0.000 0.266 12 E C -0.582 175.970 176.600 -0.079 0.000 1.015 12 E CA -0.214 56.156 56.400 -0.050 0.000 0.906 12 E CB 1.578 31.247 29.700 -0.052 0.000 0.979 12 E HN 0.316 nan 8.360 nan 0.000 0.443 13 L N 4.727 125.917 121.223 -0.055 0.000 2.257 13 L HA 0.249 4.536 4.340 -0.089 0.000 0.290 13 L C -0.486 176.357 176.870 -0.046 0.000 1.044 13 L CA 0.201 55.008 54.840 -0.055 0.000 0.810 13 L CB 0.407 42.448 42.059 -0.030 0.000 1.193 13 L HN 0.409 nan 8.230 nan 0.000 0.425 14 R N 2.741 123.119 120.500 -0.203 0.000 2.778 14 R HA 0.431 4.718 4.340 -0.089 0.000 0.277 14 R C -0.555 175.739 176.300 -0.011 0.000 0.977 14 R CA -0.896 55.066 56.100 -0.230 0.000 0.950 14 R CB 1.967 31.884 30.300 -0.638 0.000 1.165 14 R HN 0.649 nan 8.270 nan 0.000 0.474 15 S N 1.685 117.433 115.700 0.081 0.000 2.516 15 S HA -0.036 4.381 4.470 -0.089 0.000 0.282 15 S C 1.021 175.715 174.600 0.156 0.000 1.286 15 S CA -0.351 57.855 58.200 0.010 0.000 1.066 15 S CB 0.143 63.336 63.200 -0.011 0.000 0.884 15 S HN 0.547 nan 8.310 nan 0.000 0.491 16 F N 5.487 125.442 119.950 0.008 0.000 2.161 16 F HA -0.067 4.403 4.527 -0.094 0.000 0.300 16 F C 1.984 177.665 175.800 -0.197 0.000 1.089 16 F CA 2.110 60.084 58.000 -0.043 0.000 1.282 16 F CB -0.273 38.680 39.000 -0.078 0.000 1.010 16 F HN 0.636 nan 8.300 nan 0.000 0.485 17 K N 0.519 120.818 120.400 -0.169 0.000 1.973 17 K HA -0.113 4.154 4.320 -0.089 0.000 0.210 17 K C 2.216 178.684 176.600 -0.221 0.000 1.045 17 K CA 2.247 58.390 56.287 -0.241 0.000 0.937 17 K CB -0.719 31.723 32.500 -0.097 0.000 0.721 17 K HN 0.304 nan 8.250 nan 0.000 0.438 18 S N -0.813 114.817 115.700 -0.116 0.000 2.502 18 S HA 0.176 4.592 4.470 -0.089 0.000 0.215 18 S C 0.096 174.672 174.600 -0.040 0.000 1.009 18 S CA -0.093 58.061 58.200 -0.077 0.000 0.908 18 S CB 0.109 63.284 63.200 -0.041 0.000 0.801 18 S HN 0.285 nan 8.310 nan 0.000 0.505 19 K N 0.056 120.457 120.400 0.003 0.000 3.407 19 K HA -0.138 4.129 4.320 -0.089 0.000 0.312 19 K C -0.448 176.186 176.600 0.058 0.000 1.302 19 K CA 0.920 57.267 56.287 0.101 0.000 0.931 19 K CB -2.184 30.393 32.500 0.129 0.000 1.257 19 K HN 0.549 nan 8.250 nan 0.000 0.454 20 Q N 0.080 119.899 119.800 0.031 0.000 2.421 20 Q HA 0.117 4.404 4.340 -0.089 0.000 0.255 20 Q C 0.555 176.583 176.000 0.046 0.000 1.013 20 Q CA 0.111 55.933 55.803 0.031 0.000 0.895 20 Q CB 0.815 29.569 28.738 0.027 0.000 1.271 20 Q HN 0.228 nan 8.270 nan 0.000 0.460 21 c N 1.209 119.842 118.600 0.054 0.000 2.601 21 c HA 0.200 4.717 4.570 -0.089 0.000 0.409 21 c C 0.525 174.674 174.090 0.098 0.000 1.293 21 c CA -0.688 55.677 56.329 0.060 0.000 2.101 21 c CB 0.302 42.849 42.510 0.062 0.000 2.639 21 c HN 0.465 nan 8.230 nan 0.000 0.592 22 V N 3.913 123.887 119.914 0.100 0.000 2.439 22 V HA 0.171 4.237 4.120 -0.089 0.000 0.271 22 V C 0.053 176.183 176.094 0.061 0.000 1.040 22 V CA 0.505 62.863 62.300 0.096 0.000 1.002 22 V CB 0.824 32.714 31.823 0.111 0.000 1.000 22 V HN 0.923 nan 8.190 nan 0.000 0.477 23 D N 4.497 124.910 120.400 0.022 0.000 2.498 23 D HA 0.523 5.110 4.640 -0.089 0.000 0.247 23 D C -0.594 175.653 176.300 -0.088 0.000 1.070 23 D CA -0.523 53.470 54.000 -0.012 0.000 0.842 23 D CB 1.492 42.306 40.800 0.022 0.000 1.361 23 D HN 0.417 nan 8.370 nan 0.000 0.484 24 I N 3.721 124.233 120.570 -0.096 0.000 2.365 24 I HA 0.207 4.324 4.170 -0.089 0.000 0.291 24 I C 0.587 176.621 176.117 -0.139 0.000 1.004 24 I CA -1.237 59.992 61.300 -0.119 0.000 1.311 24 I CB 1.644 39.596 38.000 -0.081 0.000 1.401 24 I HN 0.340 nan 8.210 nan 0.000 0.491 25 V N 6.438 126.269 119.914 -0.138 0.000 2.814 25 V HA 0.449 4.515 4.120 -0.089 0.000 0.307 25 V C 0.876 176.885 176.094 -0.142 0.000 1.089 25 V CA 0.657 62.862 62.300 -0.158 0.000 1.212 25 V CB -0.193 31.562 31.823 -0.113 0.000 0.912 25 V HN 1.152 nan 8.190 nan 0.000 0.497 26 G N 4.759 113.459 108.800 -0.167 0.000 2.562 26 G HA2 -0.285 3.621 3.960 -0.089 0.000 0.250 26 G HA3 -0.285 3.621 3.960 -0.089 0.000 0.250 26 G C 0.212 175.039 174.900 -0.122 0.000 1.269 26 G CA 0.686 45.709 45.100 -0.129 0.000 0.919 26 G HN 2.393 nan 8.290 nan 0.000 0.574 27 N N -0.709 117.935 118.700 -0.094 0.000 2.167 27 N HA 0.100 4.787 4.740 -0.089 0.000 0.234 27 N C 1.186 176.649 175.510 -0.079 0.000 1.312 27 N CA 0.701 53.702 53.050 -0.082 0.000 0.861 27 N CB 0.475 38.921 38.487 -0.070 0.000 1.217 27 N HN 0.692 nan 8.380 nan 0.000 0.504 28 Q N -0.009 119.737 119.800 -0.089 0.000 2.356 28 Q HA 0.237 4.524 4.340 -0.089 0.000 0.205 28 Q C 0.329 176.245 176.000 -0.139 0.000 0.901 28 Q CA 0.574 56.312 55.803 -0.107 0.000 0.938 28 Q CB 0.627 29.299 28.738 -0.109 0.000 1.081 28 Q HN 0.533 nan 8.270 nan 0.000 0.517 29 G N 2.232 110.966 108.800 -0.110 0.000 2.132 29 G HA2 -0.250 3.656 3.960 -0.089 0.000 0.234 29 G HA3 -0.250 3.656 3.960 -0.089 0.000 0.234 29 G C 0.098 174.934 174.900 -0.108 0.000 0.989 29 G CA 0.457 45.498 45.100 -0.098 0.000 0.676 29 G HN 0.426 nan 8.290 nan 0.000 0.522 30 S N -1.230 114.410 115.700 -0.099 0.000 2.549 30 S HA 1.040 5.457 4.470 -0.089 0.000 0.280 30 S C 0.232 174.842 174.600 0.017 0.000 1.109 30 S CA 0.333 58.542 58.200 0.016 0.000 0.905 30 S CB 2.840 66.012 63.200 -0.047 0.000 1.081 30 S HN 2.403 nan 8.310 nan 0.000 0.477 31 G N 1.779 110.608 108.800 0.048 0.000 2.343 31 G HA2 0.077 3.983 3.960 -0.089 0.000 0.562 31 G HA3 0.077 3.983 3.960 -0.089 0.000 0.562 31 G C -0.989 173.885 174.900 -0.042 0.000 1.269 31 G CA -0.697 44.403 45.100 -0.001 0.000 1.011 31 G HN 1.004 nan 8.290 nan 0.000 0.498 32 N N -0.621 118.047 118.700 -0.054 0.000 2.416 32 N HA 0.441 5.128 4.740 -0.089 0.000 0.246 32 N C 0.170 175.607 175.510 -0.122 0.000 1.260 32 N CA 0.182 53.186 53.050 -0.076 0.000 0.897 32 N CB 0.227 38.682 38.487 -0.053 0.000 1.110 32 N HN 0.555 nan 8.380 nan 0.000 0.439 33 I N 1.406 121.878 120.570 -0.162 0.000 2.404 33 I HA 0.632 4.749 4.170 -0.089 0.000 0.293 33 I C 0.006 176.048 176.117 -0.125 0.000 0.992 33 I CA -0.528 60.641 61.300 -0.218 0.000 1.149 33 I CB 1.420 39.150 38.000 -0.449 0.000 1.315 33 I HN 0.606 nan 8.210 nan 0.000 0.446 34 A N 3.398 126.174 122.820 -0.074 0.000 2.557 34 A HA 0.752 5.018 4.320 -0.089 0.000 0.292 34 A C -0.405 177.210 177.584 0.052 0.000 1.139 34 A CA -0.591 51.446 52.037 -0.001 0.000 0.665 34 A CB 1.342 20.354 19.000 0.019 0.000 1.285 34 A HN 0.625 nan 8.150 nan 0.000 0.433 35 T N -1.805 112.803 114.554 0.091 0.000 2.899 35 T HA 0.610 4.906 4.350 -0.089 0.000 0.295 35 T C -0.561 174.262 174.700 0.205 0.000 1.033 35 T CA 0.145 62.318 62.100 0.122 0.000 1.084 35 T CB 0.781 69.705 68.868 0.094 0.000 0.979 35 T HN 1.207 nan 8.240 nan 0.000 0.532 36 Y N -0.571 119.734 120.300 0.007 0.000 2.656 36 Y HA 0.321 4.815 4.550 -0.093 0.000 0.334 36 Y C -1.046 174.855 175.900 0.001 0.000 1.179 36 Y CA -1.197 56.903 58.100 -0.000 0.000 1.050 36 Y CB 1.461 39.916 38.460 -0.008 0.000 1.308 36 Y HN 0.730 nan 8.280 nan 0.000 0.456 37 D N 1.526 121.758 120.400 -0.281 0.000 2.506 37 D HA 0.059 4.646 4.640 -0.089 0.000 0.234 37 D C -0.426 175.929 176.300 0.092 0.000 1.143 37 D CA 0.585 54.519 54.000 -0.111 0.000 0.871 37 D CB 0.381 41.054 40.800 -0.212 0.000 1.190 37 D HN 0.486 nan 8.370 nan 0.000 0.459 38 c N 2.603 121.235 118.600 0.053 0.000 2.651 38 c HA 0.105 4.621 4.570 -0.089 0.000 0.410 38 c C 1.301 175.423 174.090 0.052 0.000 1.372 38 c CA -0.420 55.945 56.329 0.060 0.000 1.707 38 c CB -0.534 41.995 42.510 0.032 0.000 2.501 38 c HN 0.598 nan 8.230 nan 0.000 0.598 39 D N 0.043 120.480 120.400 0.061 0.000 2.503 39 D HA 0.216 4.803 4.640 -0.089 0.000 0.218 39 D C 1.322 177.625 176.300 0.005 0.000 1.183 39 D CA 0.473 54.494 54.000 0.035 0.000 0.827 39 D CB -0.260 40.586 40.800 0.076 0.000 1.034 39 D HN 0.864 nan 8.370 nan 0.000 0.510 40 G N 0.532 109.335 108.800 0.004 0.000 2.184 40 G HA2 -0.279 3.628 3.960 -0.089 0.000 0.264 40 G HA3 -0.279 3.628 3.960 -0.089 0.000 0.264 40 G C 0.084 174.976 174.900 -0.013 0.000 0.975 40 G CA 0.453 45.549 45.100 -0.006 0.000 0.642 40 G HN 0.407 nan 8.290 nan 0.000 0.536 41 L N 1.025 122.240 121.223 -0.014 0.000 2.453 41 L HA 0.406 4.693 4.340 -0.089 0.000 0.261 41 L C 2.230 179.086 176.870 -0.024 0.000 1.179 41 L CA 0.097 54.923 54.840 -0.024 0.000 0.813 41 L CB 1.123 43.163 42.059 -0.032 0.000 1.110 41 L HN 0.309 nan 8.230 nan 0.000 0.466 42 S N -0.571 115.111 115.700 -0.030 0.000 2.419 42 S HA -0.183 4.234 4.470 -0.089 0.000 0.233 42 S C 1.303 175.891 174.600 -0.020 0.000 1.016 42 S CA 0.959 59.142 58.200 -0.027 0.000 0.974 42 S CB -0.405 62.775 63.200 -0.035 0.000 0.786 42 S HN 0.857 nan 8.310 nan 0.000 0.492 43 D N 1.303 121.688 120.400 -0.025 0.000 2.264 43 D HA -0.191 4.396 4.640 -0.089 0.000 0.208 43 D C 1.676 177.981 176.300 0.009 0.000 0.966 43 D CA 0.957 54.948 54.000 -0.014 0.000 0.864 43 D CB -0.585 40.193 40.800 -0.037 0.000 0.933 43 D HN 0.556 nan 8.370 nan 0.000 0.499 44 Q N -0.569 119.233 119.800 0.002 0.000 2.403 44 Q HA 0.048 4.335 4.340 -0.089 0.000 0.203 44 Q C 0.204 176.209 176.000 0.008 0.000 0.932 44 Q CA 0.069 55.882 55.803 0.016 0.000 0.945 44 Q CB 0.403 29.149 28.738 0.015 0.000 1.045 44 Q HN 0.239 nan 8.270 nan 0.000 0.511 45 Q N 1.335 121.134 119.800 -0.000 0.000 2.452 45 Q HA 0.125 4.411 4.340 -0.089 0.000 0.230 45 Q C -0.366 175.631 176.000 -0.006 0.000 1.180 45 Q CA 0.210 56.007 55.803 -0.010 0.000 0.914 45 Q CB 0.318 29.047 28.738 -0.014 0.000 1.408 45 Q HN 0.199 nan 8.270 nan 0.000 0.520 46 I N 3.166 123.723 120.570 -0.021 0.000 2.519 46 I HA 0.233 4.350 4.170 -0.089 0.000 0.287 46 I C 0.670 176.744 176.117 -0.072 0.000 1.047 46 I CA -0.595 60.669 61.300 -0.061 0.000 1.381 46 I CB 0.537 38.469 38.000 -0.113 0.000 1.417 46 I HN 0.372 nan 8.210 nan 0.000 0.540 47 I N 6.206 126.723 120.570 -0.088 0.000 2.355 47 I HA 0.276 4.393 4.170 -0.089 0.000 0.288 47 I C -0.196 175.864 176.117 -0.095 0.000 0.999 47 I CA -0.584 60.690 61.300 -0.043 0.000 1.163 47 I CB 1.410 39.410 38.000 0.001 0.000 1.316 47 I HN 0.197 nan 8.210 nan 0.000 0.454 48 I N 5.790 126.328 120.570 -0.054 0.000 2.291 48 I HA 0.115 4.232 4.170 -0.089 0.000 0.292 48 I C 0.247 176.354 176.117 -0.017 0.000 1.064 48 I CA -0.202 61.056 61.300 -0.069 0.000 1.269 48 I CB 0.786 38.761 38.000 -0.042 0.000 1.418 48 I HN 0.600 nan 8.210 nan 0.000 0.485 49 c N 5.228 123.811 118.600 -0.028 0.000 2.401 49 c HA 0.516 5.033 4.570 -0.089 0.000 0.365 49 c C 1.953 176.039 174.090 -0.008 0.000 1.250 49 c CA -0.248 56.072 56.329 -0.015 0.000 2.131 49 c CB 0.642 43.145 42.510 -0.012 0.000 2.445 49 c HN 1.008 nan 8.230 nan 0.000 0.550 50 G N 2.877 111.664 108.800 -0.022 0.000 2.470 50 G HA2 -0.182 3.724 3.960 -0.089 0.000 0.220 50 G HA3 -0.182 3.724 3.960 -0.089 0.000 0.220 50 G C 0.999 175.897 174.900 -0.003 0.000 1.121 50 G CA 1.224 46.313 45.100 -0.018 0.000 0.766 50 G HN 0.953 nan 8.290 nan 0.000 0.553 51 D N -0.803 119.598 120.400 0.001 0.000 2.363 51 D HA 0.213 4.800 4.640 -0.089 0.000 0.226 51 D C 1.743 178.052 176.300 0.016 0.000 1.020 51 D CA 0.832 54.837 54.000 0.008 0.000 0.892 51 D CB -0.420 40.385 40.800 0.008 0.000 0.900 51 D HN 0.465 nan 8.370 nan 0.000 0.531 52 G N -0.207 108.613 108.800 0.033 0.000 2.234 52 G HA2 -0.264 3.643 3.960 -0.089 0.000 0.235 52 G HA3 -0.264 3.643 3.960 -0.089 0.000 0.235 52 G C 0.561 175.548 174.900 0.145 0.000 0.997 52 G CA 0.348 45.490 45.100 0.070 0.000 0.623 52 G HN 0.795 nan 8.290 nan 0.000 0.514 53 T N -0.461 114.156 114.554 0.105 0.000 2.868 53 T HA 0.677 4.974 4.350 -0.089 0.000 0.292 53 T C 0.256 174.992 174.700 0.060 0.000 1.028 53 T CA -0.278 61.914 62.100 0.153 0.000 1.059 53 T CB 1.938 70.858 68.868 0.087 0.000 0.991 53 T HN 0.590 nan 8.240 nan 0.000 0.531 54 I N 2.042 122.603 120.570 -0.015 0.000 2.410 54 I HA 0.459 4.576 4.170 -0.089 0.000 0.286 54 I C 0.613 176.566 176.117 -0.273 0.000 1.009 54 I CA -0.902 60.173 61.300 -0.375 0.000 1.111 54 I CB 1.517 38.915 38.000 -1.004 0.000 1.262 54 I HN 0.650 nan 8.210 nan 0.000 0.443 55 R N 4.308 124.704 120.500 -0.173 0.000 3.228 55 R HA 0.675 4.961 4.340 -0.089 0.000 0.229 55 R C -0.993 175.305 176.300 -0.003 0.000 1.583 55 R CA -1.143 54.955 56.100 -0.004 0.000 1.035 55 R CB 1.235 31.558 30.300 0.038 0.000 1.696 55 R HN 0.743 nan 8.270 nan 0.000 0.523 56 N N -1.647 117.086 118.700 0.055 0.000 2.823 56 N HA 0.096 4.783 4.740 -0.089 0.000 0.251 56 N C -0.438 175.088 175.510 0.027 0.000 1.392 56 N CA -0.727 52.350 53.050 0.046 0.000 0.864 56 N CB 1.293 39.835 38.487 0.091 0.000 1.481 56 N HN 0.325 nan 8.380 nan 0.000 0.508 57 E N -0.147 120.060 120.200 0.011 0.000 2.435 57 E HA 0.060 4.356 4.350 -0.089 0.000 0.195 57 E C 1.219 177.809 176.600 -0.017 0.000 1.029 57 E CA 0.737 57.137 56.400 0.000 0.000 0.865 57 E CB -0.014 29.683 29.700 -0.005 0.000 0.833 57 E HN 0.665 nan 8.360 nan 0.000 0.510 58 A N 0.976 123.781 122.820 -0.025 0.000 1.935 58 A HA 0.029 4.296 4.320 -0.089 0.000 0.214 58 A C 1.399 178.939 177.584 -0.073 0.000 1.178 58 A CA 0.570 52.577 52.037 -0.051 0.000 0.640 58 A CB 0.228 19.193 19.000 -0.059 0.000 0.825 58 A HN 0.042 nan 8.150 nan 0.000 0.447 59 R N -1.294 119.163 120.500 -0.072 0.000 2.604 59 R HA 0.260 4.547 4.340 -0.089 0.000 0.270 59 R C -1.477 174.815 176.300 -0.014 0.000 1.052 59 R CA -0.594 55.435 56.100 -0.118 0.000 0.902 59 R CB 0.796 30.901 30.300 -0.325 0.000 1.233 59 R HN 0.137 nan 8.270 nan 0.000 0.455 60 N N 2.724 121.450 118.700 0.042 0.000 3.210 60 N HA 0.079 4.766 4.740 -0.089 0.000 0.314 60 N C -1.479 174.230 175.510 0.332 0.000 1.291 60 N CA 0.435 53.569 53.050 0.140 0.000 1.202 60 N CB -0.237 38.314 38.487 0.105 0.000 1.475 60 N HN 0.398 nan 8.380 nan 0.000 0.554 61 Y N -0.770 119.558 120.300 0.047 0.000 2.567 61 Y HA 0.500 4.996 4.550 -0.090 0.000 0.333 61 Y C 0.096 176.062 175.900 0.109 0.000 1.106 61 Y CA -1.418 56.721 58.100 0.066 0.000 1.157 61 Y CB 1.510 40.005 38.460 0.058 0.000 1.277 61 Y HN 0.049 nan 8.280 nan 0.000 0.490 62 c N 2.025 120.764 118.600 0.232 0.000 2.456 62 c HA 0.389 4.905 4.570 -0.089 0.000 0.325 62 c C -0.380 173.934 174.090 0.374 0.000 1.217 62 c CA -1.137 55.342 56.329 0.251 0.000 1.687 62 c CB 0.124 42.728 42.510 0.157 0.000 2.270 62 c HN 0.634 nan 8.230 nan 0.000 0.499 63 F N 2.427 122.442 119.950 0.107 0.000 2.602 63 F HA 0.226 4.701 4.527 -0.087 0.000 0.385 63 F C 0.993 176.986 175.800 0.321 0.000 1.063 63 F CA 0.717 58.787 58.000 0.117 0.000 1.233 63 F CB 0.588 39.517 39.000 -0.117 0.000 1.067 63 F HN 0.512 nan 8.300 nan 0.000 0.564 64 T N 5.141 119.903 114.554 0.346 0.000 2.991 64 T HA 0.262 4.558 4.350 -0.089 0.000 0.303 64 T C -2.753 172.058 174.700 0.185 0.000 1.015 64 T CA -1.510 60.741 62.100 0.251 0.000 1.007 64 T CB 1.994 70.925 68.868 0.105 0.000 1.034 64 T HN 0.145 nan 8.240 nan 0.000 0.446 65 P HA 0.262 nan 4.420 nan 0.000 0.276 65 P C -0.598 176.730 177.300 0.046 0.000 1.230 65 P CA -0.315 62.850 63.100 0.109 0.000 0.776 65 P CB 0.590 32.332 31.700 0.070 0.000 0.888 66 D N 2.435 122.858 120.400 0.039 0.000 2.563 66 D HA 0.408 4.995 4.640 -0.089 0.000 0.222 66 D C 0.792 177.100 176.300 0.013 0.000 1.145 66 D CA 0.553 54.564 54.000 0.018 0.000 1.001 66 D CB -0.852 39.957 40.800 0.015 0.000 1.049 66 D HN 0.650 nan 8.370 nan 0.000 0.515 67 G N 1.216 110.018 108.800 0.004 0.000 2.549 67 G HA2 -0.042 3.865 3.960 -0.089 0.000 0.404 67 G HA3 -0.042 3.865 3.960 -0.089 0.000 0.404 67 G C -0.176 174.720 174.900 -0.006 0.000 1.292 67 G CA -0.319 44.780 45.100 -0.002 0.000 0.935 67 G HN 0.690 nan 8.290 nan 0.000 0.512 68 S N -0.341 115.353 115.700 -0.010 0.000 2.707 68 S HA 0.905 5.321 4.470 -0.089 0.000 0.276 68 S C 1.391 175.987 174.600 -0.006 0.000 1.179 68 S CA 0.801 58.992 58.200 -0.016 0.000 0.992 68 S CB 1.219 64.407 63.200 -0.021 0.000 1.030 68 S HN 2.937 nan 8.310 nan 0.000 0.554 69 G N 1.368 110.160 108.800 -0.013 0.000 2.569 69 G HA2 -0.243 3.664 3.960 -0.089 0.000 0.259 69 G HA3 -0.243 3.664 3.960 -0.089 0.000 0.259 69 G C -0.600 174.307 174.900 0.011 0.000 1.263 69 G CA -0.151 44.942 45.100 -0.011 0.000 0.928 69 G HN 0.905 nan 8.290 nan 0.000 0.572 70 N N 2.161 120.875 118.700 0.024 0.000 2.671 70 N HA 0.498 5.184 4.740 -0.089 0.000 0.274 70 N C 0.574 176.147 175.510 0.105 0.000 1.188 70 N CA 0.897 54.000 53.050 0.088 0.000 1.065 70 N CB 0.414 38.983 38.487 0.137 0.000 1.415 70 N HN 0.999 nan 8.380 nan 0.000 0.511 71 A N 1.598 124.473 122.820 0.091 0.000 2.288 71 A HA 0.445 4.712 4.320 -0.089 0.000 0.328 71 A C 0.462 178.096 177.584 0.084 0.000 1.123 71 A CA -0.751 51.330 52.037 0.073 0.000 0.861 71 A CB 0.827 19.857 19.000 0.051 0.000 1.272 71 A HN 0.486 nan 8.150 nan 0.000 0.490 72 N N -0.695 118.040 118.700 0.058 0.000 2.482 72 N HA 0.374 5.061 4.740 -0.089 0.000 0.260 72 N C -0.931 174.606 175.510 0.046 0.000 1.236 72 N CA 0.215 53.291 53.050 0.044 0.000 0.938 72 N CB 0.821 39.322 38.487 0.023 0.000 1.128 72 N HN 0.299 nan 8.380 nan 0.000 0.448 73 V N 3.891 123.817 119.914 0.020 0.000 2.495 73 V HA 0.496 4.562 4.120 -0.089 0.000 0.298 73 V C 0.028 176.067 176.094 -0.092 0.000 1.031 73 V CA -0.463 61.838 62.300 0.000 0.000 0.871 73 V CB 1.217 33.041 31.823 0.001 0.000 0.988 73 V HN 0.694 nan 8.190 nan 0.000 0.432 74 M N 2.160 121.711 119.600 -0.082 0.000 2.691 74 M HA 0.463 4.889 4.480 -0.089 0.000 0.293 74 M C -0.371 175.864 176.300 -0.109 0.000 1.259 74 M CA -0.615 54.621 55.300 -0.108 0.000 0.827 74 M CB 2.374 34.952 32.600 -0.037 0.000 1.753 74 M HN 0.500 nan 8.290 nan 0.000 0.465 75 S N 0.998 116.655 115.700 -0.073 0.000 2.411 75 S HA 0.576 4.993 4.470 -0.089 0.000 0.294 75 S C -0.922 173.791 174.600 0.188 0.000 1.115 75 S CA -0.311 57.932 58.200 0.072 0.000 1.071 75 S CB 0.108 63.363 63.200 0.092 0.000 0.967 75 S HN 0.606 nan 8.310 nan 0.000 0.488 76 S N 5.251 120.988 115.700 0.062 0.000 2.632 76 S HA 0.628 5.045 4.470 -0.089 0.000 0.289 76 S C -2.942 171.224 174.600 -0.723 0.000 1.115 76 S CA -1.350 56.715 58.200 -0.225 0.000 0.889 76 S CB 1.514 64.639 63.200 -0.124 0.000 1.116 76 S HN 0.478 nan 8.310 nan 0.000 0.486 77 P HA 0.103 nan 4.420 nan 0.000 0.264 77 P C -0.815 176.274 177.300 -0.352 0.000 1.183 77 P CA -0.160 62.388 63.100 -0.921 0.000 0.763 77 P CB -0.086 31.297 31.700 -0.530 0.000 0.807 78 c N 3.427 121.913 118.600 -0.189 0.000 2.566 78 c HA 0.133 4.649 4.570 -0.089 0.000 0.393 78 c C 0.864 174.909 174.090 -0.075 0.000 1.309 78 c CA 0.063 56.348 56.329 -0.074 0.000 1.801 78 c CB -0.962 41.540 42.510 -0.013 0.000 2.493 78 c HN 0.510 nan 8.230 nan 0.000 0.575 79 T N 5.575 120.087 114.554 -0.070 0.000 2.737 79 T HA 0.213 4.509 4.350 -0.089 0.000 0.296 79 T C 1.116 175.755 174.700 -0.103 0.000 0.922 79 T CA 0.005 62.066 62.100 -0.065 0.000 1.079 79 T CB 0.318 69.155 68.868 -0.052 0.000 0.892 79 T HN 0.501 nan 8.240 nan 0.000 0.514 80 L N 2.075 123.208 121.223 -0.150 0.000 2.470 80 L HA 0.319 4.605 4.340 -0.089 0.000 0.219 80 L C -0.164 176.361 176.870 -0.575 0.000 1.071 80 L CA 0.296 54.907 54.840 -0.381 0.000 0.850 80 L CB 0.122 41.883 42.059 -0.497 0.000 1.040 80 L HN 0.566 nan 8.230 nan 0.000 0.475 81 Y N 0.112 120.396 120.300 -0.026 0.000 2.409 81 Y HA 0.323 4.821 4.550 -0.087 0.000 0.343 81 Y C -1.301 174.581 175.900 -0.030 0.000 0.973 81 Y CA -1.761 56.321 58.100 -0.030 0.000 1.064 81 Y CB 0.950 39.393 38.460 -0.028 0.000 1.207 81 Y HN -0.182 nan 8.280 nan 0.000 0.452 82 P HA -0.083 nan 4.420 nan 0.000 0.221 82 P C -0.608 176.732 177.300 0.067 0.000 1.150 82 P CA 1.159 64.349 63.100 0.150 0.000 0.800 82 P CB 0.764 32.504 31.700 0.067 0.000 0.787 83 E N -1.199 118.983 120.200 -0.029 0.000 2.437 83 E HA 0.383 4.680 4.350 -0.089 0.000 0.280 83 E C -0.971 175.563 176.600 -0.110 0.000 1.044 83 E CA -1.065 55.279 56.400 -0.094 0.000 0.826 83 E CB 0.544 30.209 29.700 -0.058 0.000 1.358 83 E HN -0.182 nan 8.360 nan 0.000 0.459 84 I N 2.502 123.001 120.570 -0.118 0.000 2.587 84 I HA 0.135 4.252 4.170 -0.089 0.000 0.284 84 I C -1.817 174.252 176.117 -0.079 0.000 1.134 84 I CA -1.496 59.747 61.300 -0.096 0.000 1.410 84 I CB 0.122 38.074 38.000 -0.080 0.000 1.392 84 I HN 0.328 nan 8.210 nan 0.000 0.545 85 P HA 0.049 nan 4.420 nan 0.000 0.272 85 P C 0.610 177.847 177.300 -0.105 0.000 1.223 85 P CA -0.361 62.692 63.100 -0.080 0.000 0.784 85 P CB 0.915 32.570 31.700 -0.074 0.000 0.923 86 S N 0.907 116.541 115.700 -0.110 0.000 2.419 86 S HA -0.176 4.240 4.470 -0.089 0.000 0.235 86 S C 1.766 176.232 174.600 -0.224 0.000 1.019 86 S CA 1.519 59.633 58.200 -0.144 0.000 0.982 86 S CB -1.507 61.623 63.200 -0.118 0.000 0.789 86 S HN 0.595 nan 8.310 nan 0.000 0.490 87 S N 1.048 116.627 115.700 -0.202 0.000 2.474 87 S HA -0.022 4.395 4.470 -0.089 0.000 0.235 87 S C 1.585 175.985 174.600 -0.332 0.000 0.997 87 S CA 0.575 58.620 58.200 -0.259 0.000 0.949 87 S CB -0.499 62.606 63.200 -0.159 0.000 0.766 87 S HN 0.682 nan 8.310 nan 0.000 0.517 88 Q N 0.272 119.929 119.800 -0.238 0.000 2.204 88 Q HA 0.308 4.595 4.340 -0.089 0.000 0.209 88 Q C -0.263 175.630 176.000 -0.178 0.000 0.861 88 Q CA -0.126 55.595 55.803 -0.137 0.000 0.971 88 Q CB 0.494 29.223 28.738 -0.015 0.000 1.095 88 Q HN 0.482 nan 8.270 nan 0.000 0.486 89 R N -0.438 119.815 120.500 -0.410 0.000 2.740 89 R HA 0.493 4.780 4.340 -0.089 0.000 0.282 89 R C -1.533 174.473 176.300 -0.489 0.000 0.969 89 R CA -0.418 55.524 56.100 -0.264 0.000 0.918 89 R CB 1.336 31.554 30.300 -0.137 0.000 1.175 89 R HN -0.028 nan 8.270 nan 0.000 0.464 90 W N 1.912 123.194 121.300 -0.030 0.000 3.022 90 W HA 0.464 5.075 4.660 -0.082 0.000 0.335 90 W C -0.186 176.316 176.519 -0.028 0.000 1.133 90 W CA -0.837 56.490 57.345 -0.030 0.000 1.219 90 W CB 1.289 30.721 29.460 -0.047 0.000 1.409 90 W HN 0.484 nan 8.180 nan 0.000 0.507 91 R N 0.635 121.257 120.500 0.202 0.000 2.892 91 R HA 0.694 4.981 4.340 -0.089 0.000 0.265 91 R C -0.743 175.627 176.300 0.117 0.000 1.025 91 R CA -1.134 55.037 56.100 0.119 0.000 0.982 91 R CB 1.524 31.863 30.300 0.065 0.000 1.185 91 R HN 0.495 nan 8.270 nan 0.000 0.484 92 Q N 0.100 119.949 119.800 0.081 0.000 2.261 92 Q HA 0.311 4.598 4.340 -0.089 0.000 0.252 92 Q C -0.037 175.996 176.000 0.055 0.000 0.915 92 Q CA -0.322 55.523 55.803 0.070 0.000 0.915 92 Q CB 1.999 30.777 28.738 0.066 0.000 1.204 92 Q HN 0.846 nan 8.270 nan 0.000 0.421 93 G N 2.009 110.831 108.800 0.037 0.000 3.227 93 G HA2 0.266 4.173 3.960 -0.089 0.000 0.171 93 G HA3 0.266 4.173 3.960 -0.089 0.000 0.171 93 G C -0.258 174.662 174.900 0.034 0.000 1.463 93 G CA -0.572 44.540 45.100 0.020 0.000 1.016 93 G HN 0.465 nan 8.290 nan 0.000 0.594 94 R N 0.162 120.680 120.500 0.031 0.000 2.738 94 R HA 0.365 4.651 4.340 -0.089 0.000 0.268 94 R C 0.443 176.873 176.300 0.216 0.000 1.062 94 R CA -0.031 56.140 56.100 0.119 0.000 1.158 94 R CB 0.576 30.980 30.300 0.172 0.000 1.046 94 R HN 0.611 nan 8.270 nan 0.000 0.493 95 R N 0.982 121.600 120.500 0.195 0.000 2.803 95 R HA 0.474 4.760 4.340 -0.089 0.000 0.276 95 R C -1.123 175.198 176.300 0.034 0.000 0.978 95 R CA -0.905 55.291 56.100 0.159 0.000 0.939 95 R CB 1.687 32.042 30.300 0.092 0.000 1.179 95 R HN 0.436 nan 8.270 nan 0.000 0.472 96 K N 1.562 121.904 120.400 -0.096 0.000 2.482 96 K HA 0.269 4.536 4.320 -0.089 0.000 0.251 96 K C -1.092 175.443 176.600 -0.108 0.000 0.936 96 K CA -0.793 55.315 56.287 -0.299 0.000 0.791 96 K CB 2.591 34.528 32.500 -0.939 0.000 1.213 96 K HN 0.873 nan 8.250 nan 0.000 0.428 97 T N -0.329 114.229 114.554 0.006 0.000 2.925 97 T HA 0.797 5.094 4.350 -0.089 0.000 0.285 97 T C -0.417 174.438 174.700 0.259 0.000 1.021 97 T CA -0.721 61.438 62.100 0.098 0.000 1.042 97 T CB 0.556 69.441 68.868 0.027 0.000 1.037 97 T HN 0.531 nan 8.240 nan 0.000 0.481 98 F N -1.424 118.535 119.950 0.015 0.000 2.713 98 F HA 0.689 5.163 4.527 -0.088 0.000 0.311 98 F C -1.217 174.557 175.800 -0.043 0.000 1.141 98 F CA -1.085 56.926 58.000 0.018 0.000 0.939 98 F CB 1.096 40.150 39.000 0.090 0.000 1.325 98 F HN 0.558 nan 8.300 nan 0.000 0.453 99 T N 2.299 116.810 114.554 -0.071 0.000 2.749 99 T HA 0.358 4.655 4.350 -0.089 0.000 0.287 99 T C -0.655 173.989 174.700 -0.094 0.000 0.970 99 T CA -0.455 61.531 62.100 -0.191 0.000 0.980 99 T CB 0.765 69.598 68.868 -0.057 0.000 0.924 99 T HN 0.737 nan 8.240 nan 0.000 0.456 100 D N 2.332 122.581 120.400 -0.252 0.000 2.433 100 D HA 0.124 4.711 4.640 -0.089 0.000 0.255 100 D C 1.022 177.349 176.300 0.045 0.000 1.226 100 D CA -0.742 53.268 54.000 0.017 0.000 1.015 100 D CB 0.503 41.300 40.800 -0.005 0.000 1.091 100 D HN 0.099 nan 8.370 nan 0.000 0.527 101 N N -0.776 117.972 118.700 0.080 0.000 2.364 101 N HA -0.027 4.660 4.740 -0.089 0.000 0.183 101 N C 1.663 177.194 175.510 0.035 0.000 1.022 101 N CA 1.185 54.265 53.050 0.049 0.000 0.883 101 N CB -0.338 38.177 38.487 0.047 0.000 0.965 101 N HN 0.715 nan 8.380 nan 0.000 0.438 102 G N -0.843 107.980 108.800 0.037 0.000 2.920 102 G HA2 0.246 4.153 3.960 -0.089 0.000 0.208 102 G HA3 0.246 4.153 3.960 -0.089 0.000 0.208 102 G C 0.963 175.876 174.900 0.021 0.000 1.159 102 G CA 0.414 45.538 45.100 0.039 0.000 0.784 102 G HN 0.411 nan 8.290 nan 0.000 0.535 103 G N -0.242 108.557 108.800 -0.002 0.000 2.143 103 G HA2 -0.239 3.668 3.960 -0.089 0.000 0.249 103 G HA3 -0.239 3.668 3.960 -0.089 0.000 0.249 103 G C 0.172 175.044 174.900 -0.047 0.000 0.981 103 G CA 0.094 45.184 45.100 -0.017 0.000 0.665 103 G HN 0.293 nan 8.290 nan 0.000 0.528 104 I N 1.000 121.523 120.570 -0.078 0.000 2.353 104 I HA 0.359 4.475 4.170 -0.089 0.000 0.293 104 I C 0.335 176.322 176.117 -0.217 0.000 0.992 104 I CA -1.427 59.807 61.300 -0.109 0.000 1.268 104 I CB 1.266 39.219 38.000 -0.079 0.000 1.387 104 I HN -0.003 nan 8.210 nan 0.000 0.478 105 E N 5.981 126.072 120.200 -0.183 0.000 2.351 105 E HA 0.135 4.431 4.350 -0.089 0.000 0.266 105 E C -0.183 176.236 176.600 -0.302 0.000 1.031 105 E CA -0.134 56.124 56.400 -0.236 0.000 0.911 105 E CB 0.749 30.373 29.700 -0.127 0.000 0.986 105 E HN 0.356 nan 8.360 nan 0.000 0.446 106 Q N 0.947 120.423 119.800 -0.541 0.000 2.351 106 Q HA 0.565 4.851 4.340 -0.089 0.000 0.273 106 Q C -0.577 175.284 176.000 -0.233 0.000 1.077 106 Q CA -1.062 54.451 55.803 -0.483 0.000 0.843 106 Q CB 2.452 30.557 28.738 -1.056 0.000 1.367 106 Q HN 0.178 nan 8.270 nan 0.000 0.449 107 V N 0.769 120.675 119.914 -0.013 0.000 2.409 107 V HA 0.652 4.718 4.120 -0.089 0.000 0.290 107 V C -0.576 175.649 176.094 0.218 0.000 1.017 107 V CA -0.766 61.586 62.300 0.087 0.000 0.841 107 V CB 1.343 33.209 31.823 0.073 0.000 1.003 107 V HN 0.830 nan 8.190 nan 0.000 0.426 108 A N 3.842 126.798 122.820 0.227 0.000 2.325 108 A HA 0.995 5.261 4.320 -0.089 0.000 0.333 108 A C 0.179 177.915 177.584 0.253 0.000 1.155 108 A CA -0.213 52.007 52.037 0.305 0.000 0.814 108 A CB 1.553 20.715 19.000 0.269 0.000 1.206 108 A HN 0.984 nan 8.150 nan 0.000 0.482 109 T N -0.785 113.939 114.554 0.284 0.000 2.864 109 T HA 0.587 4.884 4.350 -0.089 0.000 0.299 109 T C -0.526 174.198 174.700 0.040 0.000 1.166 109 T CA -0.784 61.435 62.100 0.198 0.000 1.007 109 T CB 0.916 69.862 68.868 0.130 0.000 1.219 109 T HN 0.648 nan 8.240 nan 0.000 0.506 110 E N 0.511 120.556 120.200 -0.258 0.000 2.415 110 E HA 0.317 4.614 4.350 -0.089 0.000 0.262 110 E C -0.502 176.119 176.600 0.036 0.000 1.038 110 E CA -0.026 56.249 56.400 -0.209 0.000 0.921 110 E CB 0.538 30.078 29.700 -0.266 0.000 0.950 110 E HN 0.468 nan 8.360 nan 0.000 0.438 111 I N 3.744 124.380 120.570 0.110 0.000 2.411 111 I HA 0.300 4.417 4.170 -0.089 0.000 0.284 111 I C -0.568 175.692 176.117 0.239 0.000 1.012 111 I CA -0.393 60.970 61.300 0.105 0.000 1.119 111 I CB 0.796 38.739 38.000 -0.096 0.000 1.261 111 I HN 0.281 nan 8.210 nan 0.000 0.448 112 I N 5.804 126.545 120.570 0.285 0.000 2.406 112 I HA 0.252 4.368 4.170 -0.089 0.000 0.290 112 I C 0.316 176.580 176.117 0.245 0.000 0.999 112 I CA -0.593 60.859 61.300 0.252 0.000 1.124 112 I CB 1.520 39.586 38.000 0.110 0.000 1.289 112 I HN 0.559 nan 8.210 nan 0.000 0.441 113 N N 5.987 124.743 118.700 0.094 0.000 2.454 113 N HA 0.076 4.763 4.740 -0.089 0.000 0.260 113 N C 0.842 176.190 175.510 -0.271 0.000 1.218 113 N CA 0.105 52.898 53.050 -0.428 0.000 0.904 113 N CB 1.132 39.275 38.487 -0.573 0.000 1.065 113 N HN 0.663 nan 8.380 nan 0.000 0.462 114 L N 3.084 124.108 121.223 -0.332 0.000 2.109 114 L HA -0.136 4.151 4.340 -0.089 0.000 0.207 114 L C 2.270 179.044 176.870 -0.162 0.000 1.086 114 L CA 1.057 55.784 54.840 -0.188 0.000 0.760 114 L CB -0.443 41.513 42.059 -0.171 0.000 0.910 114 L HN 0.655 nan 8.230 nan 0.000 0.437 115 A N 0.058 122.754 122.820 -0.206 0.000 1.854 115 A HA -0.175 4.092 4.320 -0.089 0.000 0.214 115 A C 2.442 179.956 177.584 -0.116 0.000 1.192 115 A CA 1.909 53.856 52.037 -0.149 0.000 0.611 115 A CB -0.506 18.397 19.000 -0.161 0.000 0.832 115 A HN 0.485 nan 8.150 nan 0.000 0.442 116 S N -2.441 113.183 115.700 -0.128 0.000 2.486 116 S HA 0.378 4.795 4.470 -0.089 0.000 0.220 116 S C 1.509 176.071 174.600 -0.063 0.000 1.011 116 S CA 1.175 59.323 58.200 -0.086 0.000 0.921 116 S CB -0.097 63.056 63.200 -0.078 0.000 0.785 116 S HN 1.964 nan 8.310 nan 0.000 0.517 117 G N 1.401 110.161 108.800 -0.065 0.000 2.155 117 G HA2 -0.279 3.628 3.960 -0.089 0.000 0.257 117 G HA3 -0.279 3.628 3.960 -0.089 0.000 0.257 117 G C -0.069 174.828 174.900 -0.005 0.000 0.983 117 G CA 0.524 45.605 45.100 -0.032 0.000 0.676 117 G HN 0.609 nan 8.290 nan 0.000 0.528 118 K N -0.668 119.733 120.400 0.002 0.000 2.118 118 K HA 0.538 4.804 4.320 -0.089 0.000 0.264 118 K C 0.347 177.027 176.600 0.134 0.000 1.000 118 K CA -0.636 55.680 56.287 0.049 0.000 0.929 118 K CB 1.255 33.780 32.500 0.042 0.000 1.021 118 K HN 0.134 nan 8.250 nan 0.000 0.463 119 c N 2.606 121.300 118.600 0.158 0.000 2.452 119 c HA 0.179 4.695 4.570 -0.089 0.000 0.379 119 c C 0.255 174.508 174.090 0.271 0.000 1.275 119 c CA -0.793 55.659 56.329 0.205 0.000 2.056 119 c CB -0.364 42.242 42.510 0.160 0.000 2.506 119 c HN 0.663 nan 8.230 nan 0.000 0.560 120 L N 4.063 125.451 121.223 0.274 0.000 2.578 120 L HA 0.142 4.429 4.340 -0.089 0.000 0.279 120 L C -0.048 177.009 176.870 0.311 0.000 1.227 120 L CA 1.322 56.254 54.840 0.153 0.000 0.900 120 L CB -0.004 41.903 42.059 -0.253 0.000 1.144 120 L HN 0.809 nan 8.230 nan 0.000 0.496 121 D N 3.765 124.330 120.400 0.275 0.000 2.756 121 D HA 0.500 5.087 4.640 -0.089 0.000 0.226 121 D C -1.133 175.304 176.300 0.228 0.000 1.186 121 D CA -0.462 53.708 54.000 0.283 0.000 0.845 121 D CB 1.188 42.124 40.800 0.226 0.000 1.610 121 D HN 0.421 nan 8.370 nan 0.000 0.465 122 I N 2.273 122.954 120.570 0.183 0.000 2.412 122 I HA 0.266 4.383 4.170 -0.089 0.000 0.296 122 I C 0.368 176.493 176.117 0.013 0.000 0.987 122 I CA -0.989 60.375 61.300 0.106 0.000 1.180 122 I CB 1.630 39.692 38.000 0.104 0.000 1.340 122 I HN 0.452 nan 8.210 nan 0.000 0.455 123 E N 5.126 125.321 120.200 -0.009 0.000 2.502 123 E HA 0.359 4.656 4.350 -0.089 0.000 0.261 123 E C 0.687 177.251 176.600 -0.060 0.000 0.974 123 E CA 0.108 56.472 56.400 -0.059 0.000 0.936 123 E CB 0.311 29.989 29.700 -0.035 0.000 0.926 123 E HN 0.899 nan 8.360 nan 0.000 0.459 124 G N 2.778 111.520 108.800 -0.097 0.000 2.562 124 G HA2 -0.341 3.565 3.960 -0.089 0.000 0.250 124 G HA3 -0.341 3.565 3.960 -0.089 0.000 0.250 124 G C 0.487 175.353 174.900 -0.057 0.000 1.269 124 G CA 0.441 45.498 45.100 -0.071 0.000 0.919 124 G HN 1.338 nan 8.290 nan 0.000 0.574 125 S N -0.805 114.874 115.700 -0.034 0.000 2.787 125 S HA 0.279 4.696 4.470 -0.089 0.000 0.255 125 S C 1.079 175.667 174.600 -0.020 0.000 1.051 125 S CA 1.060 59.248 58.200 -0.020 0.000 1.124 125 S CB 0.680 63.873 63.200 -0.012 0.000 1.104 125 S HN 1.170 nan 8.310 nan 0.000 0.623 126 D N 1.425 121.811 120.400 -0.024 0.000 2.339 126 D HA 0.250 4.837 4.640 -0.089 0.000 0.217 126 D C 1.445 177.725 176.300 -0.034 0.000 1.050 126 D CA 0.671 54.652 54.000 -0.031 0.000 0.856 126 D CB -0.503 40.280 40.800 -0.029 0.000 0.922 126 D HN 0.622 nan 8.370 nan 0.000 0.518 127 G N 0.323 109.108 108.800 -0.024 0.000 2.148 127 G HA2 -0.235 3.671 3.960 -0.089 0.000 0.254 127 G HA3 -0.235 3.671 3.960 -0.089 0.000 0.254 127 G C 0.316 175.215 174.900 -0.002 0.000 0.981 127 G CA 0.733 45.820 45.100 -0.022 0.000 0.670 127 G HN 0.889 nan 8.290 nan 0.000 0.528 128 T N -2.661 111.893 114.554 -0.000 0.000 2.876 128 T HA 0.959 5.256 4.350 -0.089 0.000 0.289 128 T C 0.441 175.151 174.700 0.016 0.000 1.014 128 T CA 0.431 62.536 62.100 0.010 0.000 0.986 128 T CB 2.788 71.651 68.868 -0.008 0.000 1.021 128 T HN 2.265 nan 8.240 nan 0.000 0.458 129 G N 1.874 110.693 108.800 0.032 0.000 2.298 129 G HA2 0.176 4.082 3.960 -0.089 0.000 0.309 129 G HA3 0.176 4.082 3.960 -0.089 0.000 0.309 129 G C -1.663 173.259 174.900 0.036 0.000 1.279 129 G CA -0.837 44.281 45.100 0.029 0.000 1.042 129 G HN 0.855 nan 8.290 nan 0.000 0.480 130 D N 0.016 120.430 120.400 0.023 0.000 2.423 130 D HA 0.472 5.058 4.640 -0.089 0.000 0.238 130 D C 0.413 176.728 176.300 0.025 0.000 1.142 130 D CA 0.570 54.581 54.000 0.017 0.000 0.884 130 D CB 0.999 41.805 40.800 0.010 0.000 1.199 130 D HN 0.478 nan 8.370 nan 0.000 0.438 131 I N 1.144 121.720 120.570 0.011 0.000 2.378 131 I HA 0.493 4.610 4.170 -0.089 0.000 0.291 131 I C 0.944 177.067 176.117 0.010 0.000 0.992 131 I CA -0.194 61.116 61.300 0.017 0.000 1.154 131 I CB 1.784 39.771 38.000 -0.022 0.000 1.315 131 I HN 0.344 nan 8.210 nan 0.000 0.448 132 G N 4.958 113.793 108.800 0.058 0.000 3.183 132 G HA2 0.729 4.636 3.960 -0.089 0.000 0.247 132 G HA3 0.729 4.636 3.960 -0.089 0.000 0.247 132 G C -0.997 173.997 174.900 0.157 0.000 1.211 132 G CA -0.441 44.715 45.100 0.092 0.000 0.835 132 G HN 0.464 nan 8.290 nan 0.000 0.604 133 V N -2.426 117.606 119.914 0.197 0.000 2.628 133 V HA 0.877 4.944 4.120 -0.089 0.000 0.306 133 V C -1.058 175.199 176.094 0.272 0.000 1.045 133 V CA -0.989 61.457 62.300 0.242 0.000 0.905 133 V CB 1.325 33.288 31.823 0.235 0.000 0.997 133 V HN 0.887 nan 8.190 nan 0.000 0.436 134 Y N 0.826 121.186 120.300 0.101 0.000 2.625 134 Y HA 0.525 5.022 4.550 -0.090 0.000 0.338 134 Y C -0.405 175.535 175.900 0.068 0.000 1.123 134 Y CA -0.896 57.249 58.100 0.075 0.000 1.046 134 Y CB 1.751 40.256 38.460 0.076 0.000 1.299 134 Y HN 0.894 nan 8.280 nan 0.000 0.464 135 D N 1.695 121.812 120.400 -0.472 0.000 2.583 135 D HA 0.024 4.611 4.640 -0.089 0.000 0.232 135 D C -0.571 175.743 176.300 0.023 0.000 1.128 135 D CA 0.942 54.782 54.000 -0.267 0.000 0.859 135 D CB 0.171 40.718 40.800 -0.421 0.000 1.169 135 D HN 0.466 nan 8.370 nan 0.000 0.481 136 c N 2.947 121.573 118.600 0.042 0.000 2.663 136 c HA 0.108 4.625 4.570 -0.089 0.000 0.398 136 c C 0.879 175.025 174.090 0.094 0.000 1.356 136 c CA -0.228 56.151 56.329 0.083 0.000 1.629 136 c CB -1.280 41.257 42.510 0.044 0.000 2.402 136 c HN 0.570 nan 8.230 nan 0.000 0.598 137 Q N 0.977 120.863 119.800 0.144 0.000 2.115 137 Q HA 0.262 4.548 4.340 -0.089 0.000 0.249 137 Q C 0.299 176.380 176.000 0.135 0.000 0.830 137 Q CA -0.230 55.656 55.803 0.138 0.000 1.104 137 Q CB -0.395 28.452 28.738 0.181 0.000 1.207 137 Q HN 0.644 nan 8.270 nan 0.000 0.464 138 N N -0.893 117.895 118.700 0.147 0.000 2.936 138 N HA -0.163 4.523 4.740 -0.089 0.000 0.236 138 N C -0.856 174.801 175.510 0.244 0.000 0.930 138 N CA 0.935 54.106 53.050 0.202 0.000 0.966 138 N CB -1.517 37.055 38.487 0.142 0.000 1.090 138 N HN 0.424 nan 8.380 nan 0.000 0.592 139 L N 0.794 122.135 121.223 0.197 0.000 2.436 139 L HA 0.151 4.438 4.340 -0.089 0.000 0.265 139 L C 1.402 178.417 176.870 0.240 0.000 1.168 139 L CA -0.416 54.523 54.840 0.165 0.000 0.815 139 L CB 0.371 42.493 42.059 0.105 0.000 1.109 139 L HN -0.080 nan 8.230 nan 0.000 0.462 140 D N 0.652 121.159 120.400 0.179 0.000 2.221 140 D HA -0.185 4.402 4.640 -0.089 0.000 0.204 140 D C 1.404 177.850 176.300 0.244 0.000 0.982 140 D CA 1.289 55.442 54.000 0.255 0.000 0.857 140 D CB -0.065 40.862 40.800 0.211 0.000 0.934 140 D HN 0.627 nan 8.370 nan 0.000 0.475 141 D N 0.060 120.520 120.400 0.100 0.000 2.363 141 D HA -0.130 4.457 4.640 -0.089 0.000 0.226 141 D C 1.003 177.239 176.300 -0.106 0.000 1.020 141 D CA 0.323 54.308 54.000 -0.025 0.000 0.892 141 D CB -0.282 40.509 40.800 -0.014 0.000 0.900 141 D HN 0.260 nan 8.370 nan 0.000 0.531 142 Q N -0.728 119.087 119.800 0.025 0.000 2.246 142 Q HA 0.099 4.385 4.340 -0.089 0.000 0.202 142 Q C -0.705 175.200 176.000 -0.158 0.000 0.883 142 Q CA -0.144 55.667 55.803 0.014 0.000 0.952 142 Q CB 0.414 29.196 28.738 0.073 0.000 1.078 142 Q HN 0.312 nan 8.270 nan 0.000 0.493 143 Y N -0.437 119.688 120.300 -0.292 0.000 2.377 143 Y HA 0.420 4.915 4.550 -0.092 0.000 0.339 143 Y C -0.513 175.158 175.900 -0.381 0.000 1.011 143 Y CA -0.875 57.110 58.100 -0.192 0.000 1.093 143 Y CB 0.994 39.304 38.460 -0.250 0.000 1.201 143 Y HN -0.110 nan 8.280 nan 0.000 0.455 144 F N 2.733 122.848 119.950 0.276 0.000 2.565 144 F HA 0.503 4.973 4.527 -0.094 0.000 0.313 144 F C -0.849 175.141 175.800 0.317 0.000 1.091 144 F CA -1.502 56.646 58.000 0.248 0.000 0.915 144 F CB 1.531 40.586 39.000 0.092 0.000 1.208 144 F HN 0.399 nan 8.300 nan 0.000 0.453 145 Y N -0.529 119.981 120.300 0.349 0.000 2.499 145 Y HA 0.827 5.322 4.550 -0.092 0.000 0.347 145 Y C -1.390 174.624 175.900 0.190 0.000 0.987 145 Y CA -1.742 56.514 58.100 0.260 0.000 1.044 145 Y CB 1.000 39.644 38.460 0.307 0.000 1.245 145 Y HN 0.284 nan 8.280 nan 0.000 0.461 146 V N 5.093 125.111 119.914 0.172 0.000 2.408 146 V HA 0.218 4.285 4.120 -0.089 0.000 0.267 146 V C 0.440 176.609 176.094 0.126 0.000 1.047 146 V CA -0.627 61.703 62.300 0.051 0.000 0.937 146 V CB 0.504 32.352 31.823 0.041 0.000 0.999 146 V HN 0.784 nan 8.190 nan 0.000 0.472 147 R N 3.837 124.350 120.500 0.022 0.000 2.449 147 R HA 0.130 4.417 4.340 -0.089 0.000 0.296 147 R C 0.098 176.453 176.300 0.092 0.000 1.047 147 R CA 0.411 56.602 56.100 0.152 0.000 1.018 147 R CB 0.867 31.197 30.300 0.050 0.000 0.962 147 R HN 0.714 nan 8.270 nan 0.000 0.428 148 S N 3.402 119.166 115.700 0.106 0.000 2.525 148 S HA 0.324 4.741 4.470 -0.089 0.000 0.290 148 S C 0.793 175.387 174.600 -0.010 0.000 1.152 148 S CA -0.661 57.551 58.200 0.019 0.000 1.072 148 S CB 1.022 64.228 63.200 0.011 0.000 1.027 148 S HN 0.726 nan 8.310 nan 0.000 0.500 149 R N 2.639 123.099 120.500 -0.067 0.000 2.317 149 R HA 0.242 4.528 4.340 -0.089 0.000 0.208 149 R C 1.289 177.600 176.300 0.017 0.000 0.914 149 R CA 0.492 56.536 56.100 -0.092 0.000 1.060 149 R CB -0.302 29.764 30.300 -0.390 0.000 1.015 149 R HN 0.965 nan 8.270 nan 0.000 0.498 150 G N 1.889 110.699 108.800 0.018 0.000 2.796 150 G HA2 -0.238 3.668 3.960 -0.089 0.000 0.226 150 G HA3 -0.238 3.668 3.960 -0.089 0.000 0.226 150 G C -2.581 172.368 174.900 0.081 0.000 1.381 150 G CA -1.146 43.972 45.100 0.031 0.000 0.867 150 G HN 0.016 nan 8.290 nan 0.000 0.552 151 P HA 0.235 nan 4.420 nan 0.000 0.267 151 P C 0.014 177.311 177.300 -0.006 0.000 1.200 151 P CA 0.101 63.200 63.100 -0.002 0.000 0.772 151 P CB 0.559 32.216 31.700 -0.071 0.000 0.855 152 E N 2.362 122.514 120.200 -0.079 0.000 2.299 152 E HA 0.039 4.335 4.350 -0.089 0.000 0.272 152 E C 0.377 176.732 176.600 -0.409 0.000 1.043 152 E CA -0.085 56.084 56.400 -0.385 0.000 0.895 152 E CB 0.150 29.641 29.700 -0.349 0.000 1.011 152 E HN 0.379 nan 8.360 nan 0.000 0.432 153 L N 4.405 125.311 121.223 -0.529 0.000 2.168 153 L HA 0.193 4.480 4.340 -0.089 0.000 0.203 153 L C 0.158 176.323 176.870 -1.175 0.000 1.078 153 L CA 0.523 54.946 54.840 -0.695 0.000 0.780 153 L CB 0.128 41.887 42.059 -0.500 0.000 0.939 153 L HN 0.477 nan 8.230 nan 0.000 0.451 154 F N -2.144 117.471 119.950 -0.559 0.000 2.711 154 F HA 0.495 4.969 4.527 -0.087 0.000 0.313 154 F C -0.927 174.129 175.800 -1.240 0.000 1.141 154 F CA -1.177 56.184 58.000 -1.064 0.000 0.941 154 F CB 1.777 39.931 39.000 -1.409 0.000 1.349 154 F HN -0.150 nan 8.300 nan 0.000 0.464 155 Y N -1.032 118.468 120.300 -1.335 0.000 2.677 155 Y HA 0.874 5.375 4.550 -0.082 0.000 0.334 155 Y C -0.365 175.044 175.900 -0.818 0.000 1.196 155 Y CA -1.412 56.060 58.100 -1.046 0.000 1.059 155 Y CB 1.376 39.530 38.460 -0.510 0.000 1.315 155 Y HN 1.166 nan 8.280 nan 0.000 0.455 156 G N 0.924 109.258 108.800 -0.776 0.000 2.315 156 G HA2 0.193 4.099 3.960 -0.089 0.000 0.296 156 G HA3 0.193 4.099 3.960 -0.089 0.000 0.296 156 G C -1.648 172.982 174.900 -0.450 0.000 1.289 156 G CA -1.198 43.253 45.100 -1.082 0.000 0.996 156 G HN 0.780 nan 8.290 nan 0.000 0.487 157 R N -1.092 119.325 120.500 -0.138 0.000 2.637 157 R HA 0.621 4.907 4.340 -0.089 0.000 0.269 157 R C -0.304 176.018 176.300 0.037 0.000 1.089 157 R CA -0.349 55.810 56.100 0.099 0.000 1.177 157 R CB 0.519 30.918 30.300 0.165 0.000 1.091 157 R HN 0.358 nan 8.270 nan 0.000 0.540 158 L N 1.969 123.158 121.223 -0.057 0.000 2.318 158 L HA 0.396 4.683 4.340 -0.089 0.000 0.277 158 L C 0.018 176.906 176.870 0.029 0.000 1.008 158 L CA -0.364 54.323 54.840 -0.255 0.000 0.846 158 L CB 1.322 42.979 42.059 -0.669 0.000 1.220 158 L HN 0.385 nan 8.230 nan 0.000 0.423 159 R N 3.377 123.906 120.500 0.050 0.000 2.254 159 R HA 0.211 4.498 4.340 -0.089 0.000 0.318 159 R C -0.152 176.244 176.300 0.160 0.000 1.031 159 R CA -0.482 55.690 56.100 0.119 0.000 0.905 159 R CB 0.852 31.206 30.300 0.091 0.000 1.050 159 R HN 0.580 nan 8.270 nan 0.000 0.456 160 N N 2.800 121.540 118.700 0.067 0.000 2.497 160 N HA -0.095 4.591 4.740 -0.089 0.000 0.268 160 N C 0.590 176.036 175.510 -0.107 0.000 1.171 160 N CA 0.304 53.219 53.050 -0.225 0.000 0.948 160 N CB 1.238 39.572 38.487 -0.254 0.000 1.069 160 N HN 0.740 nan 8.380 nan 0.000 0.460 161 E N 2.962 123.039 120.200 -0.205 0.000 2.110 161 E HA -0.239 4.057 4.350 -0.089 0.000 0.193 161 E C 1.234 177.638 176.600 -0.327 0.000 0.988 161 E CA 1.218 57.353 56.400 -0.441 0.000 0.804 161 E CB 0.198 29.556 29.700 -0.571 0.000 0.745 161 E HN 0.462 nan 8.360 nan 0.000 0.458 162 K N 0.462 120.709 120.400 -0.254 0.000 2.007 162 K HA -0.068 4.198 4.320 -0.089 0.000 0.206 162 K C 2.044 178.560 176.600 -0.140 0.000 1.047 162 K CA 2.063 58.238 56.287 -0.186 0.000 0.937 162 K CB -0.259 32.143 32.500 -0.164 0.000 0.718 162 K HN 0.144 nan 8.250 nan 0.000 0.438 163 S N -1.054 114.573 115.700 -0.121 0.000 2.505 163 S HA 0.125 4.542 4.470 -0.089 0.000 0.216 163 S C -0.010 174.559 174.600 -0.051 0.000 1.018 163 S CA 0.313 58.465 58.200 -0.079 0.000 0.911 163 S CB 0.071 63.230 63.200 -0.068 0.000 0.818 163 S HN 0.337 nan 8.310 nan 0.000 0.497 164 D N 0.721 121.098 120.400 -0.038 0.000 3.059 164 D HA -0.129 4.458 4.640 -0.089 0.000 0.213 164 D C -0.101 176.214 176.300 0.026 0.000 1.144 164 D CA 0.798 54.806 54.000 0.012 0.000 0.975 164 D CB -1.760 39.046 40.800 0.009 0.000 1.125 164 D HN 0.459 nan 8.370 nan 0.000 0.412 165 L N -0.056 121.175 121.223 0.014 0.000 2.466 165 L HA 0.258 4.545 4.340 -0.089 0.000 0.257 165 L C 1.085 178.010 176.870 0.090 0.000 1.189 165 L CA -0.277 54.587 54.840 0.039 0.000 0.813 165 L CB 0.789 42.862 42.059 0.023 0.000 1.118 165 L HN 0.036 nan 8.230 nan 0.000 0.471 166 c N 1.521 120.193 118.600 0.121 0.000 2.366 166 c HA 0.329 4.846 4.570 -0.089 0.000 0.345 166 c C 0.482 174.665 174.090 0.156 0.000 1.209 166 c CA -0.927 55.489 56.329 0.146 0.000 2.050 166 c CB 1.132 43.735 42.510 0.155 0.000 2.359 166 c HN 0.534 nan 8.230 nan 0.000 0.527 167 L N 3.248 124.537 121.223 0.109 0.000 2.534 167 L HA 0.119 4.405 4.340 -0.089 0.000 0.271 167 L C -0.132 176.824 176.870 0.144 0.000 1.178 167 L CA 1.190 56.037 54.840 0.013 0.000 0.907 167 L CB 0.113 41.971 42.059 -0.334 0.000 1.164 167 L HN 0.813 nan 8.230 nan 0.000 0.482 168 D N 3.172 123.652 120.400 0.133 0.000 2.527 168 D HA 0.512 5.098 4.640 -0.089 0.000 0.233 168 D C -1.207 175.156 176.300 0.106 0.000 1.063 168 D CA -0.389 53.696 54.000 0.140 0.000 0.880 168 D CB 2.351 43.234 40.800 0.138 0.000 1.457 168 D HN 0.150 nan 8.370 nan 0.000 0.475 169 V N 2.264 122.221 119.914 0.072 0.000 2.459 169 V HA 0.321 4.387 4.120 -0.089 0.000 0.295 169 V C 0.101 176.178 176.094 -0.028 0.000 1.029 169 V CA -0.998 61.328 62.300 0.044 0.000 0.874 169 V CB 1.282 33.137 31.823 0.054 0.000 0.985 169 V HN 0.697 nan 8.190 nan 0.000 0.438 170 E N 4.097 124.276 120.200 -0.035 0.000 2.481 170 E HA 0.359 4.655 4.350 -0.089 0.000 0.263 170 E C 0.807 177.362 176.600 -0.075 0.000 0.992 170 E CA 0.842 57.194 56.400 -0.079 0.000 0.938 170 E CB 0.341 30.015 29.700 -0.043 0.000 0.933 170 E HN 1.265 nan 8.360 nan 0.000 0.453 171 G N 3.070 111.804 108.800 -0.111 0.000 2.539 171 G HA2 -0.329 3.577 3.960 -0.089 0.000 0.256 171 G HA3 -0.329 3.577 3.960 -0.089 0.000 0.256 171 G C 0.459 175.315 174.900 -0.074 0.000 1.233 171 G CA 0.562 45.614 45.100 -0.081 0.000 0.936 171 G HN 1.406 nan 8.290 nan 0.000 0.571 172 S N -0.711 114.961 115.700 -0.047 0.000 2.893 172 S HA 0.297 4.714 4.470 -0.089 0.000 0.258 172 S C 0.932 175.512 174.600 -0.032 0.000 1.034 172 S CA 1.014 59.191 58.200 -0.038 0.000 1.167 172 S CB 0.687 63.870 63.200 -0.029 0.000 1.137 172 S HN 1.137 nan 8.310 nan 0.000 0.650 173 D N 1.425 121.808 120.400 -0.028 0.000 2.339 173 D HA 0.260 4.847 4.640 -0.089 0.000 0.217 173 D C 1.455 177.741 176.300 -0.024 0.000 1.050 173 D CA 0.687 54.672 54.000 -0.025 0.000 0.856 173 D CB -0.520 40.269 40.800 -0.018 0.000 0.922 173 D HN 0.680 nan 8.370 nan 0.000 0.518 174 G N 0.330 109.115 108.800 -0.025 0.000 2.143 174 G HA2 -0.298 3.609 3.960 -0.089 0.000 0.248 174 G HA3 -0.298 3.609 3.960 -0.089 0.000 0.248 174 G C -0.043 174.864 174.900 0.011 0.000 0.991 174 G CA 0.269 45.355 45.100 -0.024 0.000 0.689 174 G HN 0.474 nan 8.290 nan 0.000 0.522 175 K N -0.313 120.097 120.400 0.017 0.000 2.324 175 K HA 0.681 4.947 4.320 -0.089 0.000 0.253 175 K C 0.666 177.294 176.600 0.046 0.000 0.932 175 K CA -0.122 56.189 56.287 0.039 0.000 0.799 175 K CB 2.152 34.668 32.500 0.027 0.000 1.154 175 K HN 1.284 nan 8.250 nan 0.000 0.425 176 G N 2.094 110.938 108.800 0.073 0.000 2.416 176 G HA2 -0.238 3.669 3.960 -0.089 0.000 0.203 176 G HA3 -0.238 3.669 3.960 -0.089 0.000 0.203 176 G C -1.021 173.917 174.900 0.064 0.000 1.227 176 G CA -0.773 44.367 45.100 0.066 0.000 1.041 176 G HN 0.638 nan 8.290 nan 0.000 0.546 177 N N -0.640 118.086 118.700 0.043 0.000 2.479 177 N HA 0.426 5.113 4.740 -0.089 0.000 0.257 177 N C 0.029 175.561 175.510 0.037 0.000 1.232 177 N CA 0.294 53.366 53.050 0.038 0.000 0.920 177 N CB 1.212 39.714 38.487 0.026 0.000 1.105 177 N HN 0.736 nan 8.380 nan 0.000 0.444 178 V N 4.518 124.452 119.914 0.034 0.000 2.483 178 V HA 0.576 4.643 4.120 -0.089 0.000 0.295 178 V C 0.151 176.256 176.094 0.018 0.000 1.035 178 V CA -0.544 61.770 62.300 0.024 0.000 0.896 178 V CB 0.591 32.406 31.823 -0.013 0.000 0.986 178 V HN 0.675 nan 8.190 nan 0.000 0.447 179 L N 2.436 123.680 121.223 0.034 0.000 2.765 179 L HA 0.751 5.038 4.340 -0.089 0.000 0.263 179 L C -1.177 175.750 176.870 0.096 0.000 1.068 179 L CA -1.099 53.776 54.840 0.057 0.000 0.903 179 L CB 2.158 44.257 42.059 0.066 0.000 1.512 179 L HN 0.319 nan 8.230 nan 0.000 0.404 180 M N 1.225 120.896 119.600 0.118 0.000 2.249 180 M HA 0.514 4.941 4.480 -0.089 0.000 0.351 180 M C -0.966 175.474 176.300 0.233 0.000 1.180 180 M CA 0.104 55.491 55.300 0.145 0.000 1.127 180 M CB 0.709 33.367 32.600 0.096 0.000 1.546 180 M HN 0.682 nan 8.290 nan 0.000 0.461 181 Y N -0.699 119.629 120.300 0.047 0.000 2.656 181 Y HA 0.311 4.808 4.550 -0.089 0.000 0.334 181 Y C -0.143 175.785 175.900 0.047 0.000 1.179 181 Y CA -0.697 57.428 58.100 0.042 0.000 1.050 181 Y CB 1.486 39.972 38.460 0.044 0.000 1.308 181 Y HN 0.716 nan 8.280 nan 0.000 0.456 182 S N 1.335 116.907 115.700 -0.214 0.000 2.573 182 S HA 0.020 4.436 4.470 -0.089 0.000 0.297 182 S C -0.474 174.212 174.600 0.143 0.000 1.280 182 S CA -0.153 58.016 58.200 -0.052 0.000 1.061 182 S CB -0.330 62.790 63.200 -0.133 0.000 0.812 182 S HN 0.592 nan 8.310 nan 0.000 0.500 183 c N 3.868 122.535 118.600 0.112 0.000 2.648 183 c HA 0.256 4.773 4.570 -0.089 0.000 0.419 183 c C 0.967 175.145 174.090 0.145 0.000 1.352 183 c CA -0.340 56.074 56.329 0.142 0.000 1.816 183 c CB -1.285 41.298 42.510 0.122 0.000 2.598 183 c HN 0.761 nan 8.230 nan 0.000 0.598 184 E N 0.657 120.954 120.200 0.162 0.000 2.312 184 E HA 0.187 4.484 4.350 -0.089 0.000 0.267 184 E C -0.867 175.816 176.600 0.139 0.000 0.894 184 E CA -0.592 55.894 56.400 0.144 0.000 0.773 184 E CB 1.345 31.133 29.700 0.147 0.000 1.241 184 E HN 0.544 nan 8.360 nan 0.000 0.432 185 D N 1.173 121.642 120.400 0.116 0.000 3.008 185 D HA 0.081 4.668 4.640 -0.089 0.000 0.242 185 D C -0.950 175.399 176.300 0.082 0.000 1.222 185 D CA 0.228 54.295 54.000 0.111 0.000 0.883 185 D CB -0.574 40.282 40.800 0.094 0.000 1.110 185 D HN 0.277 nan 8.370 nan 0.000 0.455 186 N N -0.384 118.367 118.700 0.085 0.000 2.370 186 N HA 0.159 4.846 4.740 -0.089 0.000 0.303 186 N C 0.474 176.019 175.510 0.057 0.000 1.103 186 N CA -0.832 52.248 53.050 0.050 0.000 0.848 186 N CB 1.504 40.014 38.487 0.038 0.000 1.235 186 N HN -0.090 nan 8.380 nan 0.000 0.496 187 L N 1.601 122.830 121.223 0.010 0.000 2.465 187 L HA -0.086 4.200 4.340 -0.089 0.000 0.224 187 L C 1.812 178.672 176.870 -0.016 0.000 1.145 187 L CA 1.243 56.083 54.840 -0.001 0.000 0.834 187 L CB -0.886 41.131 42.059 -0.070 0.000 0.944 187 L HN 0.703 nan 8.230 nan 0.000 0.451 188 D N -1.280 119.097 120.400 -0.037 0.000 2.350 188 D HA -0.219 4.367 4.640 -0.089 0.000 0.216 188 D C 1.478 177.687 176.300 -0.152 0.000 0.968 188 D CA 0.737 54.678 54.000 -0.098 0.000 0.894 188 D CB -0.070 40.697 40.800 -0.056 0.000 0.909 188 D HN 0.428 nan 8.370 nan 0.000 0.520 189 Q N -1.216 118.569 119.800 -0.026 0.000 2.319 189 Q HA 0.055 4.341 4.340 -0.089 0.000 0.202 189 Q C 0.050 176.087 176.000 0.062 0.000 0.896 189 Q CA -0.286 55.551 55.803 0.057 0.000 0.942 189 Q CB 0.473 29.311 28.738 0.166 0.000 1.083 189 Q HN 0.362 nan 8.270 nan 0.000 0.510 190 W N 0.583 121.748 121.300 -0.226 0.000 2.351 190 W HA 0.362 4.961 4.660 -0.101 0.000 0.311 190 W C -1.516 174.816 176.519 -0.311 0.000 1.168 190 W CA -0.266 57.033 57.345 -0.077 0.000 1.200 190 W CB 0.533 29.983 29.460 -0.017 0.000 1.221 190 W HN -0.107 nan 8.180 nan 0.000 0.519 191 F N 3.841 123.828 119.950 0.061 0.000 2.593 191 F HA 0.555 5.026 4.527 -0.092 0.000 0.320 191 F C 0.115 175.975 175.800 0.100 0.000 1.060 191 F CA -1.126 56.970 58.000 0.160 0.000 0.940 191 F CB 1.797 40.876 39.000 0.132 0.000 1.268 191 F HN 0.092 nan 8.300 nan 0.000 0.475 192 R N 1.059 121.771 120.500 0.353 0.000 2.561 192 R HA 0.385 4.672 4.340 -0.089 0.000 0.297 192 R C -1.998 174.354 176.300 0.087 0.000 0.969 192 R CA -0.980 55.174 56.100 0.090 0.000 0.879 192 R CB 2.301 32.666 30.300 0.107 0.000 1.178 192 R HN 0.587 nan 8.270 nan 0.000 0.445 193 Y N 3.401 123.513 120.300 -0.313 0.000 2.341 193 Y HA 0.407 4.904 4.550 -0.088 0.000 0.338 193 Y C -1.515 174.218 175.900 -0.278 0.000 0.965 193 Y CA -1.417 56.645 58.100 -0.063 0.000 1.108 193 Y CB 0.785 39.373 38.460 0.214 0.000 1.180 193 Y HN 0.484 nan 8.280 nan 0.000 0.458 194 Y N 3.020 123.265 120.300 -0.091 0.000 2.528 194 Y HA 0.273 4.784 4.550 -0.064 0.000 0.335 194 Y C 1.419 177.150 175.900 -0.282 0.000 1.093 194 Y CA -0.798 57.203 58.100 -0.167 0.000 1.134 194 Y CB 1.348 39.805 38.460 -0.005 0.000 1.253 194 Y HN 0.634 nan 8.280 nan 0.000 0.478 195 E N 1.476 121.658 120.200 -0.030 0.000 2.209 195 E HA -0.235 4.062 4.350 -0.089 0.000 0.196 195 E C 1.368 177.991 176.600 0.038 0.000 0.993 195 E CA 1.986 58.361 56.400 -0.043 0.000 0.819 195 E CB -0.184 29.501 29.700 -0.023 0.000 0.745 195 E HN 0.710 nan 8.360 nan 0.000 0.477 196 N N -0.576 118.182 118.700 0.097 0.000 2.550 196 N HA -0.006 4.681 4.740 -0.089 0.000 0.186 196 N C 1.324 176.931 175.510 0.162 0.000 1.110 196 N CA 1.230 54.341 53.050 0.102 0.000 0.912 196 N CB 0.023 38.558 38.487 0.080 0.000 0.968 196 N HN 0.270 nan 8.380 nan 0.000 0.448 197 G N -0.686 108.256 108.800 0.238 0.000 2.213 197 G HA2 -0.268 3.639 3.960 -0.089 0.000 0.226 197 G HA3 -0.268 3.639 3.960 -0.089 0.000 0.226 197 G C -0.381 174.865 174.900 0.576 0.000 0.992 197 G CA 0.031 45.377 45.100 0.410 0.000 0.632 197 G HN 0.487 nan 8.290 nan 0.000 0.511 198 E N 0.180 120.659 120.200 0.464 0.000 2.392 198 E HA 0.459 4.756 4.350 -0.089 0.000 0.264 198 E C 0.074 177.060 176.600 0.644 0.000 1.024 198 E CA 0.163 56.862 56.400 0.499 0.000 0.903 198 E CB 0.954 30.853 29.700 0.332 0.000 0.963 198 E HN 0.392 nan 8.360 nan 0.000 0.432 199 I N 3.425 124.302 120.570 0.511 0.000 2.382 199 I HA 0.192 4.309 4.170 -0.089 0.000 0.285 199 I C -0.776 175.578 176.117 0.395 0.000 1.007 199 I CA -0.734 60.792 61.300 0.377 0.000 1.142 199 I CB 1.401 39.338 38.000 -0.104 0.000 1.289 199 I HN 0.162 nan 8.210 nan 0.000 0.453 200 V N 6.126 126.328 119.914 0.481 0.000 2.459 200 V HA 0.287 4.353 4.120 -0.089 0.000 0.295 200 V C 0.262 176.569 176.094 0.354 0.000 1.029 200 V CA -0.818 61.719 62.300 0.395 0.000 0.874 200 V CB 1.822 33.864 31.823 0.366 0.000 0.985 200 V HN 0.691 nan 8.190 nan 0.000 0.438 201 N N 2.892 121.717 118.700 0.209 0.000 2.488 201 N HA 0.215 4.901 4.740 -0.089 0.000 0.274 201 N C 0.975 176.462 175.510 -0.038 0.000 1.111 201 N CA 0.357 53.348 53.050 -0.098 0.000 0.974 201 N CB 2.062 40.488 38.487 -0.102 0.000 1.089 201 N HN 0.792 nan 8.380 nan 0.000 0.465 202 A N 4.183 126.971 122.820 -0.054 0.000 1.969 202 A HA -0.147 4.119 4.320 -0.089 0.000 0.218 202 A C 2.049 179.606 177.584 -0.044 0.000 1.169 202 A CA 1.272 53.323 52.037 0.022 0.000 0.635 202 A CB -0.186 18.863 19.000 0.080 0.000 0.810 202 A HN 0.737 nan 8.150 nan 0.000 0.445 203 K N 0.786 121.142 120.400 -0.074 0.000 2.007 203 K HA -0.070 4.196 4.320 -0.089 0.000 0.206 203 K C 2.148 178.719 176.600 -0.048 0.000 1.047 203 K CA 2.157 58.404 56.287 -0.067 0.000 0.937 203 K CB -0.372 32.086 32.500 -0.069 0.000 0.718 203 K HN 0.503 nan 8.250 nan 0.000 0.438 204 S N -1.698 113.980 115.700 -0.037 0.000 2.486 204 S HA 0.193 4.610 4.470 -0.089 0.000 0.220 204 S C 1.446 176.045 174.600 -0.003 0.000 1.011 204 S CA 0.361 58.551 58.200 -0.017 0.000 0.921 204 S CB -0.005 63.194 63.200 -0.002 0.000 0.785 204 S HN 0.533 nan 8.310 nan 0.000 0.517 205 G N 1.259 110.066 108.800 0.011 0.000 2.168 205 G HA2 -0.280 3.626 3.960 -0.089 0.000 0.257 205 G HA3 -0.280 3.626 3.960 -0.089 0.000 0.257 205 G C -0.035 174.896 174.900 0.052 0.000 0.997 205 G CA 0.888 46.008 45.100 0.032 0.000 0.708 205 G HN 0.534 nan 8.290 nan 0.000 0.520 206 M N -1.043 118.597 119.600 0.066 0.000 2.649 206 M HA 0.609 5.036 4.480 -0.089 0.000 0.294 206 M C 0.493 176.887 176.300 0.158 0.000 1.206 206 M CA -0.699 54.653 55.300 0.087 0.000 0.928 206 M CB 1.698 34.336 32.600 0.063 0.000 1.571 206 M HN 0.125 nan 8.290 nan 0.000 0.501 207 c N 1.355 120.066 118.600 0.184 0.000 2.366 207 c HA 0.525 5.041 4.570 -0.089 0.000 0.345 207 c C -0.204 174.044 174.090 0.262 0.000 1.209 207 c CA -0.889 55.586 56.329 0.243 0.000 2.050 207 c CB 0.909 43.566 42.510 0.245 0.000 2.359 207 c HN 0.668 nan 8.230 nan 0.000 0.527 208 L N 3.615 124.989 121.223 0.250 0.000 2.534 208 L HA 0.259 4.546 4.340 -0.089 0.000 0.271 208 L C -0.146 176.952 176.870 0.380 0.000 1.178 208 L CA 1.177 56.111 54.840 0.158 0.000 0.907 208 L CB -0.128 41.787 42.059 -0.239 0.000 1.164 208 L HN 0.783 nan 8.230 nan 0.000 0.482 209 D N 3.311 123.896 120.400 0.309 0.000 2.671 209 D HA 0.548 5.135 4.640 -0.089 0.000 0.232 209 D C -1.399 175.040 176.300 0.231 0.000 1.114 209 D CA -0.487 53.684 54.000 0.284 0.000 0.858 209 D CB 1.928 42.861 40.800 0.222 0.000 1.544 209 D HN 0.257 nan 8.370 nan 0.000 0.471 210 V N 2.285 122.290 119.914 0.152 0.000 2.532 210 V HA 0.326 4.392 4.120 -0.089 0.000 0.295 210 V C 0.447 176.538 176.094 -0.006 0.000 1.041 210 V CA -0.915 61.437 62.300 0.086 0.000 0.926 210 V CB 1.431 33.286 31.823 0.053 0.000 0.992 210 V HN 0.651 nan 8.190 nan 0.000 0.457 211 E N 2.510 122.698 120.200 -0.020 0.000 2.481 211 E HA 0.333 4.630 4.350 -0.089 0.000 0.263 211 E C 0.881 177.440 176.600 -0.069 0.000 0.992 211 E CA 1.159 57.516 56.400 -0.072 0.000 0.938 211 E CB 0.282 29.958 29.700 -0.039 0.000 0.933 211 E HN 1.121 nan 8.360 nan 0.000 0.453 212 G N 2.699 111.439 108.800 -0.101 0.000 2.539 212 G HA2 -0.318 3.588 3.960 -0.089 0.000 0.256 212 G HA3 -0.318 3.588 3.960 -0.089 0.000 0.256 212 G C 0.474 175.338 174.900 -0.061 0.000 1.233 212 G CA 0.316 45.374 45.100 -0.070 0.000 0.936 212 G HN 0.998 nan 8.290 nan 0.000 0.571 213 S N -0.818 114.855 115.700 -0.045 0.000 2.604 213 S HA 0.246 4.663 4.470 -0.089 0.000 0.235 213 S C 1.245 175.814 174.600 -0.052 0.000 1.043 213 S CA 1.126 59.301 58.200 -0.042 0.000 0.997 213 S CB 0.622 63.804 63.200 -0.031 0.000 0.956 213 S HN 1.137 nan 8.310 nan 0.000 0.535 214 D N 1.486 121.856 120.400 -0.050 0.000 2.340 214 D HA 0.259 4.845 4.640 -0.089 0.000 0.220 214 D C 1.477 177.734 176.300 -0.072 0.000 1.039 214 D CA 0.754 54.720 54.000 -0.055 0.000 0.866 214 D CB -0.566 40.207 40.800 -0.045 0.000 0.913 214 D HN 0.609 nan 8.370 nan 0.000 0.523 215 G N -0.650 108.103 108.800 -0.079 0.000 2.159 215 G HA2 -0.238 3.669 3.960 -0.089 0.000 0.256 215 G HA3 -0.238 3.669 3.960 -0.089 0.000 0.256 215 G C 0.065 174.932 174.900 -0.056 0.000 0.977 215 G CA 0.280 45.315 45.100 -0.108 0.000 0.652 215 G HN 0.419 nan 8.290 nan 0.000 0.531 216 S N 0.291 115.975 115.700 -0.027 0.000 2.530 216 S HA 0.823 5.240 4.470 -0.089 0.000 0.322 216 S C 0.633 175.259 174.600 0.044 0.000 1.085 216 S CA 0.547 58.752 58.200 0.007 0.000 1.096 216 S CB 1.688 64.873 63.200 -0.024 0.000 0.988 216 S HN 2.025 nan 8.310 nan 0.000 0.466 217 G N 3.427 112.284 108.800 0.096 0.000 2.260 217 G HA2 -0.013 3.893 3.960 -0.089 0.000 0.250 217 G HA3 -0.013 3.893 3.960 -0.089 0.000 0.250 217 G C -1.216 173.748 174.900 0.106 0.000 1.340 217 G CA -1.034 44.128 45.100 0.103 0.000 1.056 217 G HN 0.581 nan 8.290 nan 0.000 0.471 218 N N -0.370 118.374 118.700 0.074 0.000 2.518 218 N HA 0.474 5.160 4.740 -0.089 0.000 0.266 218 N C -0.034 175.517 175.510 0.069 0.000 1.196 218 N CA 0.023 53.112 53.050 0.065 0.000 0.947 218 N CB 1.393 39.905 38.487 0.041 0.000 1.098 218 N HN 0.582 nan 8.380 nan 0.000 0.450 219 V N 1.828 121.785 119.914 0.072 0.000 2.472 219 V HA 0.828 4.894 4.120 -0.089 0.000 0.290 219 V C 0.934 177.057 176.094 0.049 0.000 1.037 219 V CA -0.151 62.195 62.300 0.078 0.000 0.908 219 V CB 0.969 32.828 31.823 0.061 0.000 0.985 219 V HN 0.853 nan 8.190 nan 0.000 0.454 220 G N 4.092 112.932 108.800 0.068 0.000 2.870 220 G HA2 0.642 4.549 3.960 -0.089 0.000 0.299 220 G HA3 0.642 4.549 3.960 -0.089 0.000 0.299 220 G C -1.610 173.363 174.900 0.122 0.000 1.324 220 G CA -0.665 44.481 45.100 0.077 0.000 0.808 220 G HN 0.372 nan 8.290 nan 0.000 0.535 221 I N 0.543 121.202 120.570 0.148 0.000 2.354 221 I HA 0.537 4.653 4.170 -0.089 0.000 0.292 221 I C -1.010 175.258 176.117 0.252 0.000 0.989 221 I CA -0.726 60.688 61.300 0.191 0.000 1.188 221 I CB 1.029 39.127 38.000 0.163 0.000 1.342 221 I HN 0.528 nan 8.210 nan 0.000 0.457 222 Y N 5.074 125.431 120.300 0.095 0.000 2.615 222 Y HA 0.409 4.906 4.550 -0.087 0.000 0.341 222 Y C 0.292 176.239 175.900 0.079 0.000 1.089 222 Y CA -1.220 56.927 58.100 0.077 0.000 1.049 222 Y CB 1.502 40.007 38.460 0.075 0.000 1.296 222 Y HN 0.570 nan 8.280 nan 0.000 0.470 223 R N 2.443 122.693 120.500 -0.417 0.000 2.523 223 R HA 0.096 4.383 4.340 -0.089 0.000 0.281 223 R C -1.008 175.275 176.300 -0.030 0.000 0.969 223 R CA 0.169 56.114 56.100 -0.257 0.000 1.093 223 R CB -0.285 29.762 30.300 -0.422 0.000 0.917 223 R HN 0.749 nan 8.270 nan 0.000 0.408 224 c N 5.182 123.801 118.600 0.032 0.000 2.651 224 c HA 0.028 4.545 4.570 -0.089 0.000 0.410 224 c C 1.054 175.184 174.090 0.067 0.000 1.372 224 c CA -0.303 56.077 56.329 0.085 0.000 1.707 224 c CB -0.508 42.049 42.510 0.077 0.000 2.501 224 c HN 0.877 nan 8.230 nan 0.000 0.598 225 D N -0.230 120.228 120.400 0.097 0.000 2.503 225 D HA 0.061 4.647 4.640 -0.089 0.000 0.218 225 D C 0.338 176.679 176.300 0.069 0.000 1.183 225 D CA -0.042 54.006 54.000 0.080 0.000 0.827 225 D CB -0.203 40.666 40.800 0.116 0.000 1.034 225 D HN 0.591 nan 8.370 nan 0.000 0.510 226 D N -0.213 120.232 120.400 0.076 0.000 3.028 226 D HA -0.164 4.423 4.640 -0.089 0.000 0.207 226 D C 0.018 176.350 176.300 0.053 0.000 1.100 226 D CA 0.440 54.482 54.000 0.069 0.000 0.995 226 D CB -1.475 39.367 40.800 0.069 0.000 1.108 226 D HN 0.376 nan 8.370 nan 0.000 0.421 227 L N 0.078 121.329 121.223 0.047 0.000 2.439 227 L HA 0.319 4.606 4.340 -0.089 0.000 0.261 227 L C 2.214 179.079 176.870 -0.008 0.000 1.153 227 L CA -0.442 54.410 54.840 0.019 0.000 0.808 227 L CB 0.682 42.752 42.059 0.017 0.000 1.126 227 L HN -0.178 nan 8.230 nan 0.000 0.460 228 R N 0.700 121.179 120.500 -0.036 0.000 2.148 228 R HA -0.140 4.147 4.340 -0.089 0.000 0.227 228 R C 1.522 177.727 176.300 -0.157 0.000 1.103 228 R CA 1.430 57.486 56.100 -0.073 0.000 0.983 228 R CB -0.016 30.244 30.300 -0.066 0.000 0.874 228 R HN 0.831 nan 8.270 nan 0.000 0.451 229 D N -0.386 119.924 120.400 -0.150 0.000 2.371 229 D HA -0.160 4.427 4.640 -0.089 0.000 0.221 229 D C 0.709 176.837 176.300 -0.287 0.000 0.986 229 D CA 0.761 54.618 54.000 -0.239 0.000 0.899 229 D CB 0.016 40.729 40.800 -0.145 0.000 0.902 229 D HN 0.367 nan 8.370 nan 0.000 0.530 230 Q N -0.523 119.190 119.800 -0.145 0.000 2.247 230 Q HA 0.269 4.556 4.340 -0.089 0.000 0.204 230 Q C 0.177 176.160 176.000 -0.028 0.000 0.872 230 Q CA -0.127 55.679 55.803 0.005 0.000 0.951 230 Q CB 0.655 29.485 28.738 0.152 0.000 1.099 230 Q HN 0.309 nan 8.270 nan 0.000 0.501 231 M N 0.375 119.822 119.600 -0.256 0.000 2.238 231 M HA 0.344 4.771 4.480 -0.089 0.000 0.350 231 M C -1.409 174.689 176.300 -0.336 0.000 1.138 231 M CA -0.262 54.978 55.300 -0.099 0.000 1.040 231 M CB 1.146 33.730 32.600 -0.027 0.000 1.639 231 M HN -0.002 nan 8.290 nan 0.000 0.451 232 W N 0.959 122.388 121.300 0.215 0.000 2.883 232 W HA 0.584 5.186 4.660 -0.095 0.000 0.335 232 W C -0.317 176.383 176.519 0.301 0.000 1.083 232 W CA -0.579 56.886 57.345 0.200 0.000 1.233 232 W CB 1.652 31.198 29.460 0.142 0.000 1.412 232 W HN 0.589 nan 8.180 nan 0.000 0.490 233 S N 1.636 117.571 115.700 0.391 0.000 2.638 233 S HA 0.714 5.131 4.470 -0.089 0.000 0.298 233 S C -0.450 174.249 174.600 0.165 0.000 1.111 233 S CA -1.081 57.304 58.200 0.307 0.000 1.027 233 S CB 2.085 65.375 63.200 0.150 0.000 1.064 233 S HN 0.605 nan 8.310 nan 0.000 0.525 234 R N 1.484 122.053 120.500 0.114 0.000 2.629 234 R HA 0.337 4.624 4.340 -0.089 0.000 0.277 234 R C -2.768 173.508 176.300 -0.039 0.000 1.637 234 R CA -1.572 54.426 56.100 -0.170 0.000 1.663 234 R CB 0.493 30.654 30.300 -0.232 0.000 1.228 234 R HN 0.577 nan 8.270 nan 0.000 0.632 235 P HA 0.073 nan 4.420 nan 0.000 0.276 235 P C -0.064 177.297 177.300 0.101 0.000 1.230 235 P CA -0.177 62.974 63.100 0.086 0.000 0.776 235 P CB 1.113 32.899 31.700 0.143 0.000 0.888 236 N N 3.111 121.864 118.700 0.088 0.000 2.132 236 N HA -0.240 4.447 4.740 -0.089 0.000 0.191 236 N C 1.693 177.245 175.510 0.070 0.000 1.015 236 N CA 1.993 55.084 53.050 0.069 0.000 0.864 236 N CB -0.584 37.940 38.487 0.062 0.000 1.006 236 N HN 0.492 nan 8.380 nan 0.000 0.430 237 A N -1.211 121.667 122.820 0.097 0.000 2.024 237 A HA -0.129 4.137 4.320 -0.089 0.000 0.220 237 A C 1.308 178.846 177.584 -0.076 0.000 1.164 237 A CA 1.147 53.193 52.037 0.015 0.000 0.643 237 A CB -0.739 18.267 19.000 0.011 0.000 0.806 237 A HN 0.526 nan 8.150 nan 0.000 0.451 238 Y N -1.401 118.889 120.300 -0.017 0.000 2.468 238 Y HA 0.190 4.687 4.550 -0.088 0.000 0.268 238 Y C 0.919 176.799 175.900 -0.033 0.000 1.177 238 Y CA -1.027 57.060 58.100 -0.022 0.000 1.265 238 Y CB -0.283 38.163 38.460 -0.023 0.000 1.103 238 Y HN 0.218 nan 8.280 nan 0.000 0.522 239 c N 1.030 119.671 118.600 0.069 0.000 2.443 239 c HA 0.359 4.876 4.570 -0.089 0.000 0.369 239 c C 0.542 174.650 174.090 0.030 0.000 1.241 239 c CA -0.677 55.673 56.329 0.036 0.000 2.413 239 c CB 0.460 42.979 42.510 0.015 0.000 2.451 239 c HN 0.410 nan 8.230 nan 0.000 0.595 240 N N 0.068 118.800 118.700 0.053 0.000 2.664 240 N HA 0.455 5.142 4.740 -0.089 0.000 0.257 240 N C 0.357 175.927 175.510 0.100 0.000 1.108 240 N CA 0.993 54.072 53.050 0.048 0.000 0.822 240 N CB 0.528 39.028 38.487 0.021 0.000 1.199 240 N HN 1.102 nan 8.380 nan 0.000 0.529 241 G N 3.047 111.890 108.800 0.073 0.000 2.565 241 G HA2 -0.328 3.578 3.960 -0.089 0.000 0.295 241 G HA3 -0.328 3.578 3.960 -0.089 0.000 0.295 241 G C 0.238 175.184 174.900 0.076 0.000 1.165 241 G CA 0.506 45.657 45.100 0.086 0.000 0.977 241 G HN 0.534 nan 8.290 nan 0.000 0.546 242 D N 0.467 120.915 120.400 0.079 0.000 2.339 242 D HA 0.220 4.806 4.640 -0.089 0.000 0.217 242 D C 0.045 176.236 176.300 -0.182 0.000 1.050 242 D CA 0.352 54.327 54.000 -0.043 0.000 0.856 242 D CB 0.134 40.885 40.800 -0.082 0.000 0.922 242 D HN 0.311 nan 8.370 nan 0.000 0.518 243 Y N 0.397 120.675 120.300 -0.038 0.000 2.341 243 Y HA 0.269 4.767 4.550 -0.087 0.000 0.340 243 Y C 0.423 176.279 175.900 -0.074 0.000 0.997 243 Y CA -0.617 57.445 58.100 -0.063 0.000 1.149 243 Y CB 1.041 39.456 38.460 -0.075 0.000 1.171 243 Y HN -0.151 nan 8.280 nan 0.000 0.494 244 c N 1.201 119.794 118.600 -0.011 0.000 2.802 244 c HA 0.619 5.136 4.570 -0.089 0.000 0.307 244 c C 0.003 174.038 174.090 -0.093 0.000 1.222 244 c CA -1.058 55.210 56.329 -0.102 0.000 1.580 244 c CB 1.765 44.102 42.510 -0.290 0.000 2.119 244 c HN 0.812 nan 8.230 nan 0.000 0.479 245 S N 0.483 116.140 115.700 -0.072 0.000 2.610 245 S HA 0.665 5.082 4.470 -0.089 0.000 0.273 245 S C -0.995 173.425 174.600 -0.300 0.000 1.274 245 S CA -0.181 58.017 58.200 -0.004 0.000 1.023 245 S CB 0.273 63.514 63.200 0.069 0.000 0.962 245 S HN 0.473 nan 8.310 nan 0.000 0.523 246 F N 1.704 121.638 119.950 -0.027 0.000 2.449 246 F HA 0.488 4.961 4.527 -0.091 0.000 0.342 246 F C -0.502 175.375 175.800 0.128 0.000 1.127 246 F CA -0.782 57.199 58.000 -0.031 0.000 0.975 246 F CB 0.863 39.701 39.000 -0.269 0.000 1.146 246 F HN 0.204 nan 8.300 nan 0.000 0.444 247 L N 3.836 125.191 121.223 0.220 0.000 2.295 247 L HA 0.323 4.610 4.340 -0.089 0.000 0.285 247 L C 0.240 177.204 176.870 0.156 0.000 1.035 247 L CA -0.411 54.502 54.840 0.121 0.000 0.806 247 L CB 1.028 43.020 42.059 -0.112 0.000 1.214 247 L HN 0.536 nan 8.230 nan 0.000 0.426 248 N N 2.689 121.375 118.700 -0.024 0.000 2.497 248 N HA 0.041 4.727 4.740 -0.089 0.000 0.268 248 N C 0.640 175.979 175.510 -0.286 0.000 1.171 248 N CA -0.024 52.743 53.050 -0.472 0.000 0.948 248 N CB 1.004 39.141 38.487 -0.582 0.000 1.069 248 N HN 0.580 nan 8.380 nan 0.000 0.460 249 K N 2.335 122.555 120.400 -0.301 0.000 2.148 249 K HA -0.178 4.089 4.320 -0.089 0.000 0.204 249 K C 1.177 177.690 176.600 -0.145 0.000 1.050 249 K CA 1.078 57.270 56.287 -0.158 0.000 0.942 249 K CB 0.181 32.619 32.500 -0.103 0.000 0.724 249 K HN 0.560 nan 8.250 nan 0.000 0.446 250 E N 1.136 121.221 120.200 -0.191 0.000 2.046 250 E HA -0.110 4.186 4.350 -0.089 0.000 0.190 250 E C 1.766 178.296 176.600 -0.116 0.000 0.982 250 E CA 1.809 58.127 56.400 -0.138 0.000 0.800 250 E CB 0.084 29.698 29.700 -0.143 0.000 0.756 250 E HN 0.208 nan 8.360 nan 0.000 0.449 251 S N -0.991 114.628 115.700 -0.136 0.000 2.511 251 S HA 0.122 4.538 4.470 -0.089 0.000 0.214 251 S C 0.510 175.055 174.600 -0.092 0.000 0.997 251 S CA 0.223 58.361 58.200 -0.104 0.000 0.908 251 S CB -0.040 63.100 63.200 -0.101 0.000 0.803 251 S HN 0.305 nan 8.310 nan 0.000 0.504 252 N N 0.912 119.554 118.700 -0.097 0.000 2.753 252 N HA -0.140 4.546 4.740 -0.089 0.000 0.251 252 N C -0.676 174.793 175.510 -0.068 0.000 1.097 252 N CA 1.092 54.095 53.050 -0.079 0.000 0.786 252 N CB -1.368 37.083 38.487 -0.059 0.000 1.137 252 N HN 0.629 nan 8.380 nan 0.000 0.566 253 K N 0.082 120.449 120.400 -0.055 0.000 2.098 253 K HA 0.419 4.685 4.320 -0.089 0.000 0.261 253 K C 0.157 176.800 176.600 0.071 0.000 0.987 253 K CA -0.433 55.848 56.287 -0.009 0.000 0.916 253 K CB 1.361 33.856 32.500 -0.008 0.000 1.039 253 K HN 0.048 nan 8.250 nan 0.000 0.455 254 c N 2.477 121.146 118.600 0.114 0.000 2.536 254 c HA 0.156 4.673 4.570 -0.089 0.000 0.396 254 c C 0.229 174.485 174.090 0.276 0.000 1.279 254 c CA -0.753 55.682 56.329 0.176 0.000 2.148 254 c CB -0.355 42.248 42.510 0.155 0.000 2.584 254 c HN 0.657 nan 8.230 nan 0.000 0.579 255 L N 4.153 125.569 121.223 0.323 0.000 2.628 255 L HA 0.151 4.437 4.340 -0.089 0.000 0.274 255 L C -0.101 176.918 176.870 0.247 0.000 1.209 255 L CA 1.237 56.200 54.840 0.205 0.000 0.930 255 L CB -0.143 41.858 42.059 -0.097 0.000 1.183 255 L HN 0.776 nan 8.230 nan 0.000 0.492 256 D N 3.303 123.828 120.400 0.208 0.000 2.732 256 D HA 0.540 5.126 4.640 -0.089 0.000 0.229 256 D C -1.446 174.926 176.300 0.120 0.000 1.152 256 D CA -0.462 53.649 54.000 0.185 0.000 0.854 256 D CB 1.902 42.830 40.800 0.213 0.000 1.590 256 D HN 0.279 nan 8.370 nan 0.000 0.468 257 V N 2.208 122.162 119.914 0.067 0.000 2.472 257 V HA 0.418 4.484 4.120 -0.089 0.000 0.290 257 V C 0.499 176.558 176.094 -0.059 0.000 1.037 257 V CA -0.967 61.343 62.300 0.017 0.000 0.908 257 V CB 1.375 33.202 31.823 0.007 0.000 0.985 257 V HN 0.724 nan 8.190 nan 0.000 0.454 258 S N 4.421 120.074 115.700 -0.079 0.000 2.558 258 S HA 0.391 4.808 4.470 -0.089 0.000 0.293 258 S C 0.896 175.410 174.600 -0.143 0.000 1.292 258 S CA 0.878 58.990 58.200 -0.147 0.000 1.063 258 S CB -0.398 62.736 63.200 -0.110 0.000 0.831 258 S HN 2.231 nan 8.310 nan 0.000 0.499 259 G N 4.309 112.992 108.800 -0.195 0.000 2.547 259 G HA2 -0.275 3.631 3.960 -0.089 0.000 0.271 259 G HA3 -0.275 3.631 3.960 -0.089 0.000 0.271 259 G C -0.044 174.786 174.900 -0.117 0.000 1.209 259 G CA 0.716 45.728 45.100 -0.146 0.000 0.959 259 G HN 1.394 nan 8.290 nan 0.000 0.563 260 D N -1.923 118.425 120.400 -0.087 0.000 2.538 260 D HA 0.192 4.778 4.640 -0.089 0.000 0.241 260 D C 1.498 177.753 176.300 -0.075 0.000 1.297 260 D CA 0.386 54.341 54.000 -0.076 0.000 0.804 260 D CB 0.020 40.783 40.800 -0.062 0.000 1.122 260 D HN 0.313 nan 8.370 nan 0.000 0.519 261 Q N 0.521 120.278 119.800 -0.071 0.000 2.392 261 Q HA 0.259 4.546 4.340 -0.089 0.000 0.203 261 Q C 1.355 177.311 176.000 -0.074 0.000 0.917 261 Q CA 0.916 56.678 55.803 -0.068 0.000 0.939 261 Q CB 0.558 29.262 28.738 -0.057 0.000 1.063 261 Q HN 0.519 nan 8.270 nan 0.000 0.516 262 G N 1.314 110.067 108.800 -0.077 0.000 2.143 262 G HA2 -0.307 3.599 3.960 -0.089 0.000 0.248 262 G HA3 -0.307 3.599 3.960 -0.089 0.000 0.248 262 G C 0.796 175.668 174.900 -0.046 0.000 0.991 262 G CA 1.077 46.128 45.100 -0.081 0.000 0.689 262 G HN 0.448 nan 8.290 nan 0.000 0.522 263 T N -3.396 111.136 114.554 -0.036 0.000 2.959 263 T HA 0.552 4.849 4.350 -0.089 0.000 0.254 263 T C 1.537 176.238 174.700 0.003 0.000 1.003 263 T CA 1.146 63.234 62.100 -0.020 0.000 0.950 263 T CB 0.971 69.819 68.868 -0.033 0.000 1.090 263 T HN 1.226 nan 8.240 nan 0.000 0.503 264 G N 0.763 109.562 108.800 -0.002 0.000 2.695 264 G HA2 0.464 4.371 3.960 -0.089 0.000 0.213 264 G HA3 0.464 4.371 3.960 -0.089 0.000 0.213 264 G C -0.949 173.965 174.900 0.023 0.000 1.406 264 G CA -0.449 44.656 45.100 0.007 0.000 1.049 264 G HN 0.227 nan 8.290 nan 0.000 0.573 265 D N -1.005 119.402 120.400 0.012 0.000 2.382 265 D HA 0.326 4.912 4.640 -0.089 0.000 0.240 265 D C -0.219 176.091 176.300 0.017 0.000 1.146 265 D CA 0.024 54.036 54.000 0.019 0.000 0.897 265 D CB 1.463 42.268 40.800 0.008 0.000 1.197 265 D HN -0.039 nan 8.370 nan 0.000 0.432 266 V N 1.888 121.817 119.914 0.025 0.000 2.459 266 V HA 0.783 4.850 4.120 -0.089 0.000 0.295 266 V C 0.935 177.052 176.094 0.038 0.000 1.029 266 V CA -0.210 62.106 62.300 0.028 0.000 0.874 266 V CB 1.324 33.145 31.823 -0.003 0.000 0.985 266 V HN 0.698 nan 8.190 nan 0.000 0.438 267 G N 2.744 111.587 108.800 0.071 0.000 2.911 267 G HA2 0.721 4.628 3.960 -0.089 0.000 0.299 267 G HA3 0.721 4.628 3.960 -0.089 0.000 0.299 267 G C -0.526 174.485 174.900 0.185 0.000 1.283 267 G CA 0.033 45.204 45.100 0.118 0.000 0.805 267 G HN 0.720 nan 8.290 nan 0.000 0.548 268 T N -2.426 112.267 114.554 0.231 0.000 2.895 268 T HA 0.690 4.986 4.350 -0.089 0.000 0.283 268 T C -1.021 173.900 174.700 0.368 0.000 1.014 268 T CA -0.651 61.613 62.100 0.273 0.000 1.037 268 T CB 2.252 71.250 68.868 0.216 0.000 1.006 268 T HN 0.688 nan 8.240 nan 0.000 0.468 269 W N 1.725 123.068 121.300 0.071 0.000 3.137 269 W HA 0.331 4.937 4.660 -0.090 0.000 0.324 269 W C -1.024 175.524 176.519 0.049 0.000 1.253 269 W CA -0.922 56.453 57.345 0.050 0.000 1.183 269 W CB 1.968 31.457 29.460 0.048 0.000 1.424 269 W HN 0.843 nan 8.180 nan 0.000 0.566 270 Q N 2.462 121.983 119.800 -0.465 0.000 2.549 270 Q HA -0.004 4.282 4.340 -0.089 0.000 0.347 270 Q C -0.286 175.763 176.000 0.081 0.000 1.081 270 Q CA 1.016 56.673 55.803 -0.243 0.000 1.093 270 Q CB 0.088 28.587 28.738 -0.400 0.000 1.067 270 Q HN 0.360 nan 8.270 nan 0.000 0.398 271 c N 4.866 123.522 118.600 0.093 0.000 2.657 271 c HA 0.144 4.661 4.570 -0.089 0.000 0.420 271 c C 0.921 175.122 174.090 0.185 0.000 1.323 271 c CA 0.312 56.746 56.329 0.176 0.000 1.894 271 c CB -0.476 42.163 42.510 0.215 0.000 2.681 271 c HN 1.025 nan 8.230 nan 0.000 0.613 272 D N -0.913 119.603 120.400 0.193 0.000 2.516 272 D HA 0.216 4.803 4.640 -0.089 0.000 0.241 272 D C 1.188 177.548 176.300 0.100 0.000 1.246 272 D CA 0.509 54.596 54.000 0.146 0.000 0.808 272 D CB -0.452 40.447 40.800 0.165 0.000 1.147 272 D HN 0.918 nan 8.370 nan 0.000 0.527 273 G N 0.627 109.496 108.800 0.115 0.000 2.184 273 G HA2 -0.285 3.622 3.960 -0.089 0.000 0.264 273 G HA3 -0.285 3.622 3.960 -0.089 0.000 0.264 273 G C 0.085 174.999 174.900 0.025 0.000 0.975 273 G CA 0.494 45.631 45.100 0.060 0.000 0.642 273 G HN 0.412 nan 8.290 nan 0.000 0.536 274 L N 0.766 122.006 121.223 0.027 0.000 2.436 274 L HA 0.263 4.549 4.340 -0.089 0.000 0.265 274 L C -0.235 176.606 176.870 -0.048 0.000 1.168 274 L CA -1.648 53.183 54.840 -0.014 0.000 0.815 274 L CB 0.715 42.767 42.059 -0.011 0.000 1.109 274 L HN -0.099 nan 8.230 nan 0.000 0.462 275 P HA -0.184 nan 4.420 nan 0.000 0.219 275 P C 0.729 177.909 177.300 -0.200 0.000 1.146 275 P CA 1.170 64.181 63.100 -0.149 0.000 0.808 275 P CB -0.069 31.528 31.700 -0.173 0.000 0.779 276 D N -0.140 120.158 120.400 -0.169 0.000 2.350 276 D HA -0.169 4.418 4.640 -0.089 0.000 0.216 276 D C 1.263 177.412 176.300 -0.252 0.000 0.968 276 D CA 0.696 54.565 54.000 -0.219 0.000 0.894 276 D CB -0.581 40.136 40.800 -0.138 0.000 0.909 276 D HN 0.284 nan 8.370 nan 0.000 0.520 277 Q N -0.221 119.496 119.800 -0.139 0.000 2.246 277 Q HA 0.211 4.498 4.340 -0.089 0.000 0.202 277 Q C 0.026 176.011 176.000 -0.026 0.000 0.883 277 Q CA -0.072 55.719 55.803 -0.021 0.000 0.952 277 Q CB 0.694 29.490 28.738 0.097 0.000 1.078 277 Q HN 0.158 nan 8.270 nan 0.000 0.493 278 R N -0.051 120.308 120.500 -0.235 0.000 2.670 278 R HA 0.578 4.865 4.340 -0.089 0.000 0.289 278 R C -1.258 174.853 176.300 -0.316 0.000 0.965 278 R CA -0.475 55.567 56.100 -0.096 0.000 0.899 278 R CB 1.465 31.769 30.300 0.007 0.000 1.173 278 R HN -0.089 nan 8.270 nan 0.000 0.456 279 F N 0.665 120.654 119.950 0.065 0.000 2.591 279 F HA 0.406 4.882 4.527 -0.085 0.000 0.309 279 F C -0.086 175.553 175.800 -0.267 0.000 1.098 279 F CA -0.889 57.082 58.000 -0.048 0.000 0.937 279 F CB 2.033 40.908 39.000 -0.209 0.000 1.250 279 F HN 0.194 nan 8.300 nan 0.000 0.447 280 K N 2.023 122.248 120.400 -0.292 0.000 2.164 280 K HA 0.411 4.677 4.320 -0.089 0.000 0.258 280 K C -1.517 174.884 176.600 -0.331 0.000 0.951 280 K CA -0.580 55.380 56.287 -0.545 0.000 0.844 280 K CB 1.060 32.915 32.500 -1.075 0.000 1.099 280 K HN 0.675 nan 8.250 nan 0.000 0.435 281 W N 3.268 124.510 121.300 -0.097 0.000 2.303 281 W HA 0.215 4.827 4.660 -0.081 0.000 0.318 281 W C -0.408 176.161 176.519 0.083 0.000 1.362 281 W CA -0.747 56.603 57.345 0.009 0.000 1.234 281 W CB 0.893 30.389 29.460 0.059 0.000 1.248 281 W HN 0.075 nan 8.180 nan 0.000 0.546 282 V N 6.767 126.867 119.914 0.311 0.000 2.334 282 V HA 0.547 4.614 4.120 -0.089 0.000 0.281 282 V C -0.326 175.939 176.094 0.285 0.000 1.016 282 V CA -0.792 61.613 62.300 0.175 0.000 0.832 282 V CB -0.271 31.618 31.823 0.110 0.000 0.999 282 V HN 0.392 nan 8.190 nan 0.000 0.439 283 F N 1.435 121.468 119.950 0.139 0.000 2.741 283 F HA 0.730 5.208 4.527 -0.080 0.000 0.313 283 F C -1.096 174.895 175.800 0.319 0.000 1.153 283 F CA -1.195 56.978 58.000 0.290 0.000 0.931 283 F CB 1.339 40.500 39.000 0.268 0.000 1.335 283 F HN 0.231 nan 8.300 nan 0.000 0.460 284 D N 0.981 121.709 120.400 0.546 0.000 2.175 284 D HA 0.233 4.820 4.640 -0.089 0.000 0.248 284 D C -1.242 175.386 176.300 0.547 0.000 1.047 284 D CA 0.000 54.222 54.000 0.370 0.000 0.883 284 D CB 1.689 42.752 40.800 0.439 0.000 1.180 284 D HN 0.557 nan 8.370 nan 0.000 0.438 285 D N 1.186 121.738 120.400 0.254 0.000 2.371 285 D HA 0.163 4.750 4.640 -0.089 0.000 0.256 285 D C -0.715 175.714 176.300 0.215 0.000 1.193 285 D CA 0.348 54.525 54.000 0.295 0.000 0.881 285 D CB 0.403 41.265 40.800 0.103 0.000 1.143 285 D HN 0.121 nan 8.370 nan 0.000 0.473 286 W N 1.948 123.363 121.300 0.190 0.000 2.736 286 W HA 0.303 4.918 4.660 -0.075 0.000 0.335 286 W C 0.143 176.707 176.519 0.075 0.000 1.059 286 W CA -0.869 56.536 57.345 0.099 0.000 1.226 286 W CB 0.911 30.395 29.460 0.039 0.000 1.416 286 W HN 0.202 nan 8.180 nan 0.000 0.505 287 E N 1.220 121.561 120.200 0.236 0.000 2.398 287 E HA 0.109 4.405 4.350 -0.089 0.000 0.263 287 E C -0.279 176.407 176.600 0.144 0.000 1.046 287 E CA -0.340 56.151 56.400 0.151 0.000 0.908 287 E CB 0.900 30.659 29.700 0.099 0.000 0.963 287 E HN 0.112 nan 8.360 nan 0.000 0.431 288 V N 4.615 124.587 119.914 0.097 0.000 2.539 288 V HA -0.041 4.026 4.120 -0.089 0.000 0.300 288 V C -1.935 174.190 176.094 0.051 0.000 1.019 288 V CA -0.652 61.685 62.300 0.063 0.000 1.160 288 V CB -0.423 31.427 31.823 0.045 0.000 0.901 288 V HN 0.557 nan 8.190 nan 0.000 0.481 289 P HA 0.262 nan 4.420 nan 0.000 0.271 289 P C -0.296 177.020 177.300 0.028 0.000 1.218 289 P CA -0.076 63.036 63.100 0.021 0.000 0.780 289 P CB 0.459 32.144 31.700 -0.025 0.000 0.901 290 T N -0.762 113.810 114.554 0.030 0.000 2.829 290 T HA 0.759 5.056 4.350 -0.089 0.000 0.280 290 T C -0.567 174.145 174.700 0.018 0.000 0.999 290 T CA -0.911 61.207 62.100 0.029 0.000 0.983 290 T CB 1.677 70.556 68.868 0.018 0.000 0.968 290 T HN 0.351 nan 8.240 nan 0.000 0.446 291 A N 2.680 125.527 122.820 0.045 0.000 2.304 291 A HA 0.878 5.145 4.320 -0.089 0.000 0.323 291 A C 0.458 178.058 177.584 0.027 0.000 1.195 291 A CA -0.702 51.332 52.037 -0.006 0.000 0.826 291 A CB 0.638 19.640 19.000 0.002 0.000 1.184 291 A HN 1.209 nan 8.150 nan 0.000 0.496 292 T N -1.600 112.863 114.554 -0.152 0.000 2.812 292 T HA 0.714 5.010 4.350 -0.089 0.000 0.294 292 T C -1.135 173.376 174.700 -0.317 0.000 1.159 292 T CA -0.677 61.365 62.100 -0.096 0.000 1.008 292 T CB 0.894 69.762 68.868 0.001 0.000 1.289 292 T HN 0.621 nan 8.240 nan 0.000 0.514 293 W N 0.833 122.225 121.300 0.154 0.000 2.656 293 W HA 0.623 5.228 4.660 -0.091 0.000 0.327 293 W C -0.332 176.376 176.519 0.315 0.000 1.041 293 W CA -0.611 56.848 57.345 0.190 0.000 1.229 293 W CB 1.700 31.221 29.460 0.100 0.000 1.397 293 W HN 0.509 nan 8.180 nan 0.000 0.479 294 N N 3.349 122.383 118.700 0.557 0.000 2.400 294 N HA 0.342 5.028 4.740 -0.089 0.000 0.288 294 N C -0.628 175.111 175.510 0.383 0.000 1.024 294 N CA -0.796 52.506 53.050 0.421 0.000 0.894 294 N CB 1.829 40.442 38.487 0.210 0.000 1.173 294 N HN 0.450 nan 8.380 nan 0.000 0.487 295 M N 2.500 122.179 119.600 0.132 0.000 2.246 295 M HA 0.009 4.435 4.480 -0.089 0.000 0.350 295 M C 0.437 176.611 176.300 -0.211 0.000 1.406 295 M CA 0.046 55.076 55.300 -0.450 0.000 1.089 295 M CB 0.559 32.837 32.600 -0.537 0.000 1.782 295 M HN 0.295 nan 8.290 nan 0.000 0.457 296 V N 3.720 123.490 119.914 -0.240 0.000 2.795 296 V HA 0.389 4.456 4.120 -0.089 0.000 0.243 296 V C 0.890 176.909 176.094 -0.127 0.000 1.069 296 V CA 0.904 63.136 62.300 -0.114 0.000 1.089 296 V CB 0.261 32.052 31.823 -0.052 0.000 0.756 296 V HN 1.012 nan 8.190 nan 0.000 0.471 297 G N -1.643 107.042 108.800 -0.192 0.000 2.519 297 G HA2 0.467 4.374 3.960 -0.089 0.000 0.292 297 G HA3 0.467 4.374 3.960 -0.089 0.000 0.292 297 G C -1.696 173.113 174.900 -0.151 0.000 1.507 297 G CA -0.227 44.788 45.100 -0.140 0.000 0.806 297 G HN 0.073 nan 8.290 nan 0.000 0.523 298 c N -0.048 118.501 118.600 -0.085 0.000 2.889 298 c HA 0.910 5.427 4.570 -0.089 0.000 0.307 298 c C -1.095 173.013 174.090 0.029 0.000 1.251 298 c CA -0.590 55.727 56.329 -0.020 0.000 1.593 298 c CB 2.200 44.693 42.510 -0.029 0.000 2.104 298 c HN 0.821 nan 8.230 nan 0.000 0.476 299 D N 0.130 120.587 120.400 0.095 0.000 2.616 299 D HA 0.260 4.846 4.640 -0.089 0.000 0.238 299 D C 0.295 176.648 176.300 0.089 0.000 1.354 299 D CA -0.261 53.792 54.000 0.089 0.000 0.970 299 D CB 1.256 42.123 40.800 0.111 0.000 1.369 299 D HN 0.705 nan 8.370 nan 0.000 0.585 300 Q N 1.824 121.653 119.800 0.048 0.000 2.472 300 Q HA 0.038 4.324 4.340 -0.089 0.000 0.208 300 Q C 0.106 176.120 176.000 0.024 0.000 0.958 300 Q CA 0.573 56.394 55.803 0.030 0.000 0.932 300 Q CB -0.169 28.580 28.738 0.019 0.000 1.007 300 Q HN 0.295 nan 8.270 nan 0.000 0.508 301 N N -0.748 117.974 118.700 0.036 0.000 2.390 301 N HA 0.331 5.018 4.740 -0.089 0.000 0.259 301 N C -0.271 175.264 175.510 0.042 0.000 1.395 301 N CA 0.168 53.235 53.050 0.029 0.000 0.852 301 N CB 1.284 39.782 38.487 0.018 0.000 1.371 301 N HN 0.167 nan 8.380 nan 0.000 0.491 302 G N -0.425 108.422 108.800 0.079 0.000 2.490 302 G HA2 0.336 4.242 3.960 -0.089 0.000 0.308 302 G HA3 0.336 4.242 3.960 -0.089 0.000 0.308 302 G C -1.667 173.365 174.900 0.220 0.000 1.286 302 G CA -0.957 44.203 45.100 0.100 0.000 0.825 302 G HN 0.075 nan 8.290 nan 0.000 0.479 303 K N -0.752 119.738 120.400 0.150 0.000 2.168 303 K HA 0.510 4.776 4.320 -0.089 0.000 0.258 303 K C -0.340 176.218 176.600 -0.071 0.000 1.010 303 K CA -0.379 55.939 56.287 0.052 0.000 0.929 303 K CB 1.998 34.432 32.500 -0.110 0.000 0.998 303 K HN 0.475 nan 8.250 nan 0.000 0.479 304 V N 0.473 120.198 119.914 -0.316 0.000 2.513 304 V HA 0.460 4.527 4.120 -0.089 0.000 0.299 304 V C -0.986 174.943 176.094 -0.276 0.000 1.035 304 V CA -0.149 62.019 62.300 -0.219 0.000 0.889 304 V CB 1.795 33.548 31.823 -0.116 0.000 0.988 304 V HN 0.693 nan 8.190 nan 0.000 0.440 305 S N 4.386 119.985 115.700 -0.168 0.000 2.557 305 S HA 0.791 5.208 4.470 -0.089 0.000 0.291 305 S C -1.240 173.312 174.600 -0.079 0.000 1.116 305 S CA -0.530 57.582 58.200 -0.147 0.000 0.992 305 S CB 1.588 64.716 63.200 -0.120 0.000 1.028 305 S HN 0.864 nan 8.310 nan 0.000 0.484 306 Q N 1.767 121.540 119.800 -0.044 0.000 2.435 306 Q HA 0.359 4.646 4.340 -0.089 0.000 0.282 306 Q C -1.495 174.520 176.000 0.024 0.000 1.020 306 Q CA -0.750 55.048 55.803 -0.009 0.000 0.820 306 Q CB 1.663 30.398 28.738 -0.005 0.000 1.436 306 Q HN 0.576 nan 8.270 nan 0.000 0.395 307 Q N 1.611 121.422 119.800 0.019 0.000 2.296 307 Q HA 0.379 4.666 4.340 -0.089 0.000 0.262 307 Q C -0.203 175.818 176.000 0.034 0.000 0.981 307 Q CA 0.039 55.860 55.803 0.030 0.000 0.905 307 Q CB 0.789 29.539 28.738 0.020 0.000 1.186 307 Q HN 0.392 nan 8.270 nan 0.000 0.399 308 I N 1.905 122.500 120.570 0.042 0.000 2.389 308 I HA 0.293 4.409 4.170 -0.089 0.000 0.288 308 I C -0.001 176.128 176.117 0.020 0.000 0.999 308 I CA -0.360 60.957 61.300 0.029 0.000 1.129 308 I CB 1.527 39.538 38.000 0.019 0.000 1.288 308 I HN 0.355 nan 8.210 nan 0.000 0.444 309 S N 4.740 120.452 115.700 0.020 0.000 2.578 309 S HA 0.374 4.791 4.470 -0.089 0.000 0.301 309 S C -0.098 174.519 174.600 0.029 0.000 1.091 309 S CA -0.725 57.491 58.200 0.026 0.000 1.032 309 S CB 1.832 65.052 63.200 0.033 0.000 1.064 309 S HN 0.634 nan 8.310 nan 0.000 0.508 310 N N 1.769 120.497 118.700 0.048 0.000 2.411 310 N HA 0.336 5.023 4.740 -0.089 0.000 0.259 310 N C -0.533 175.048 175.510 0.119 0.000 1.103 310 N CA -0.100 53.006 53.050 0.094 0.000 0.954 310 N CB 0.482 39.045 38.487 0.126 0.000 1.085 310 N HN 0.643 nan 8.380 nan 0.000 0.485 311 T N 1.174 115.818 114.554 0.150 0.000 2.893 311 T HA 0.651 4.947 4.350 -0.089 0.000 0.291 311 T C -0.260 174.599 174.700 0.265 0.000 1.028 311 T CA -0.829 61.368 62.100 0.162 0.000 0.995 311 T CB 0.794 69.729 68.868 0.112 0.000 1.051 311 T HN 0.289 nan 8.240 nan 0.000 0.470 312 I N 2.162 122.869 120.570 0.228 0.000 2.582 312 I HA 0.559 4.676 4.170 -0.089 0.000 0.292 312 I C -0.189 176.064 176.117 0.228 0.000 1.066 312 I CA -0.938 60.529 61.300 0.279 0.000 1.053 312 I CB 2.530 40.675 38.000 0.242 0.000 1.241 312 I HN 0.920 nan 8.210 nan 0.000 0.421 313 S N 5.513 121.367 115.700 0.256 0.000 2.500 313 S HA 0.847 5.263 4.470 -0.089 0.000 0.301 313 S C -1.076 173.749 174.600 0.374 0.000 1.092 313 S CA -0.474 57.876 58.200 0.249 0.000 1.030 313 S CB 2.142 65.454 63.200 0.188 0.000 1.031 313 S HN 0.502 nan 8.310 nan 0.000 0.483 314 F N 1.643 121.667 119.950 0.124 0.000 2.741 314 F HA 0.521 4.998 4.527 -0.082 0.000 0.311 314 F C 0.904 176.761 175.800 0.094 0.000 1.149 314 F CA -0.433 57.645 58.000 0.130 0.000 0.930 314 F CB 1.397 40.499 39.000 0.170 0.000 1.312 314 F HN 0.697 nan 8.300 nan 0.000 0.450 315 S N 0.425 115.736 115.700 -0.649 0.000 2.489 315 S HA 0.187 4.603 4.470 -0.089 0.000 0.228 315 S C 0.383 174.769 174.600 -0.356 0.000 0.995 315 S CA 0.826 58.754 58.200 -0.453 0.000 0.934 315 S CB -0.606 62.303 63.200 -0.485 0.000 0.771 315 S HN 0.929 nan 8.310 nan 0.000 0.522 316 S N -0.366 115.079 115.700 -0.426 0.000 2.794 316 S HA 0.570 4.986 4.470 -0.089 0.000 0.299 316 S C -0.541 174.172 174.600 0.188 0.000 1.179 316 S CA -0.814 57.342 58.200 -0.075 0.000 0.838 316 S CB 0.693 63.855 63.200 -0.064 0.000 1.206 316 S HN 0.085 nan 8.310 nan 0.000 0.523 317 T N 1.657 116.313 114.554 0.171 0.000 2.916 317 T HA 0.286 4.582 4.350 -0.089 0.000 0.303 317 T C 0.024 174.876 174.700 0.253 0.000 1.025 317 T CA -0.193 62.014 62.100 0.177 0.000 1.142 317 T CB 0.347 69.275 68.868 0.100 0.000 0.947 317 T HN 0.519 nan 8.240 nan 0.000 0.544 318 V N 5.893 125.923 119.914 0.194 0.000 2.229 318 V HA 0.117 4.183 4.120 -0.089 0.000 0.245 318 V C 1.376 177.485 176.094 0.026 0.000 1.243 318 V CA -0.523 61.846 62.300 0.114 0.000 1.176 318 V CB -1.229 30.625 31.823 0.051 0.000 1.323 318 V HN 1.113 nan 8.190 nan 0.000 0.499 319 T N 1.405 115.989 114.554 0.049 0.000 2.726 319 T HA 0.425 4.722 4.350 -0.089 0.000 0.294 319 T C 1.609 176.274 174.700 -0.058 0.000 1.013 319 T CA 0.068 62.169 62.100 0.002 0.000 0.996 319 T CB 1.344 70.232 68.868 0.034 0.000 1.016 319 T HN 0.494 nan 8.240 nan 0.000 0.529 320 A N 0.697 123.469 122.820 -0.079 0.000 1.940 320 A HA 0.102 4.369 4.320 -0.089 0.000 0.219 320 A C 2.481 179.968 177.584 -0.163 0.000 1.176 320 A CA 1.969 53.929 52.037 -0.128 0.000 0.631 320 A CB -1.781 17.151 19.000 -0.112 0.000 0.814 320 A HN 1.092 nan 8.150 nan 0.000 0.446 321 G N -0.497 108.237 108.800 -0.110 0.000 2.433 321 G HA2 -0.149 3.758 3.960 -0.089 0.000 0.216 321 G HA3 -0.149 3.758 3.960 -0.089 0.000 0.216 321 G C 1.531 176.334 174.900 -0.161 0.000 1.186 321 G CA 1.298 46.321 45.100 -0.128 0.000 0.779 321 G HN 0.328 nan 8.290 nan 0.000 0.543 322 V N 1.652 121.531 119.914 -0.059 0.000 2.332 322 V HA -0.157 3.910 4.120 -0.089 0.000 0.248 322 V C 3.348 179.302 176.094 -0.233 0.000 1.055 322 V CA 2.104 64.361 62.300 -0.072 0.000 1.038 322 V CB -0.908 30.936 31.823 0.035 0.000 0.651 322 V HN 0.492 nan 8.190 nan 0.000 0.450 323 A N -0.697 122.042 122.820 -0.135 0.000 1.933 323 A HA -0.180 4.087 4.320 -0.089 0.000 0.218 323 A C 2.451 179.962 177.584 -0.122 0.000 1.175 323 A CA 2.046 54.088 52.037 0.009 0.000 0.628 323 A CB -0.713 18.196 19.000 -0.153 0.000 0.814 323 A HN 0.336 nan 8.150 nan 0.000 0.444 324 V N 0.017 119.703 119.914 -0.380 0.000 2.427 324 V HA -0.164 3.903 4.120 -0.089 0.000 0.248 324 V C 2.417 178.058 176.094 -0.755 0.000 1.051 324 V CA 2.288 64.202 62.300 -0.644 0.000 1.048 324 V CB -0.520 30.684 31.823 -1.031 0.000 0.666 324 V HN 0.561 nan 8.190 nan 0.000 0.456 325 E N -0.092 119.686 120.200 -0.703 0.000 2.051 325 E HA -0.163 4.133 4.350 -0.089 0.000 0.192 325 E C 2.256 178.398 176.600 -0.764 0.000 0.991 325 E CA 1.675 57.763 56.400 -0.521 0.000 0.799 325 E CB -0.527 28.965 29.700 -0.345 0.000 0.748 325 E HN 0.533 nan 8.360 nan 0.000 0.449 326 V N 1.113 120.440 119.914 -0.977 0.000 2.307 326 V HA -0.213 3.853 4.120 -0.089 0.000 0.245 326 V C 2.596 178.107 176.094 -0.971 0.000 1.045 326 V CA 1.814 63.391 62.300 -1.205 0.000 1.024 326 V CB -0.562 30.332 31.823 -1.549 0.000 0.651 326 V HN 0.230 nan 8.190 nan 0.000 0.449 327 S N -0.094 115.187 115.700 -0.698 0.000 2.359 327 S HA -0.222 4.195 4.470 -0.089 0.000 0.224 327 S C 2.238 176.592 174.600 -0.411 0.000 1.035 327 S CA 2.232 60.182 58.200 -0.416 0.000 1.018 327 S CB -0.306 62.831 63.200 -0.106 0.000 0.876 327 S HN 0.648 nan 8.310 nan 0.000 0.448 328 S N 0.459 115.866 115.700 -0.489 0.000 2.383 328 S HA -0.070 4.347 4.470 -0.089 0.000 0.227 328 S C 1.990 176.084 174.600 -0.844 0.000 1.026 328 S CA 1.555 59.336 58.200 -0.699 0.000 0.981 328 S CB -0.774 61.852 63.200 -0.957 0.000 0.818 328 S HN 0.653 nan 8.310 nan 0.000 0.472 329 T N 2.744 116.890 114.554 -0.680 0.000 2.708 329 T HA 0.023 4.320 4.350 -0.089 0.000 0.266 329 T C 1.749 176.286 174.700 -0.271 0.000 1.037 329 T CA 1.092 62.970 62.100 -0.371 0.000 1.146 329 T CB -0.421 68.290 68.868 -0.261 0.000 0.865 329 T HN 0.303 nan 8.240 nan 0.000 0.435 330 I N 0.823 121.191 120.570 -0.337 0.000 2.163 330 I HA -0.182 3.935 4.170 -0.089 0.000 0.243 330 I C 2.737 178.758 176.117 -0.160 0.000 1.085 330 I CA 1.422 62.584 61.300 -0.229 0.000 1.347 330 I CB -0.333 37.509 38.000 -0.263 0.000 1.044 330 I HN 0.314 nan 8.210 nan 0.000 0.408 331 E N 0.903 120.991 120.200 -0.187 0.000 2.153 331 E HA -0.296 4.001 4.350 -0.089 0.000 0.194 331 E C 2.049 178.589 176.600 -0.100 0.000 0.988 331 E CA 1.150 57.480 56.400 -0.116 0.000 0.811 331 E CB 0.113 29.764 29.700 -0.082 0.000 0.746 331 E HN 0.160 nan 8.360 nan 0.000 0.466 332 K N -0.285 120.042 120.400 -0.122 0.000 2.147 332 K HA -0.033 4.234 4.320 -0.089 0.000 0.205 332 K C 0.044 176.603 176.600 -0.067 0.000 1.049 332 K CA 1.133 57.367 56.287 -0.089 0.000 0.936 332 K CB 0.377 32.861 32.500 -0.027 0.000 0.722 332 K HN 0.196 nan 8.250 nan 0.000 0.446 333 G N -1.490 107.277 108.800 -0.055 0.000 2.378 333 G HA2 0.350 4.257 3.960 -0.089 0.000 0.302 333 G HA3 0.350 4.257 3.960 -0.089 0.000 0.302 333 G C -1.959 172.931 174.900 -0.015 0.000 1.669 333 G CA -0.681 44.401 45.100 -0.029 0.000 0.920 333 G HN -0.022 nan 8.290 nan 0.000 0.697 334 V N 1.894 121.811 119.914 0.005 0.000 2.789 334 V HA 0.622 4.689 4.120 -0.089 0.000 0.311 334 V C -0.081 176.047 176.094 0.056 0.000 1.073 334 V CA -0.785 61.530 62.300 0.025 0.000 0.921 334 V CB 2.037 33.876 31.823 0.028 0.000 1.009 334 V HN 0.741 nan 8.190 nan 0.000 0.426 335 I N 4.194 124.802 120.570 0.063 0.000 2.359 335 I HA 0.454 4.571 4.170 -0.089 0.000 0.294 335 I C -1.016 175.184 176.117 0.138 0.000 0.987 335 I CA -0.223 61.122 61.300 0.075 0.000 1.225 335 I CB 1.183 39.203 38.000 0.033 0.000 1.366 335 I HN 0.554 nan 8.210 nan 0.000 0.466 336 F N 6.244 126.196 119.950 0.003 0.000 2.539 336 F HA 0.631 5.107 4.527 -0.085 0.000 0.318 336 F C 0.564 176.377 175.800 0.022 0.000 1.135 336 F CA -0.802 57.201 58.000 0.006 0.000 0.915 336 F CB 1.564 40.578 39.000 0.023 0.000 1.176 336 F HN 0.643 nan 8.300 nan 0.000 0.440 337 A N 5.013 127.329 122.820 -0.841 0.000 2.640 337 A HA -0.264 4.002 4.320 -0.089 0.000 0.300 337 A C 0.995 178.447 177.584 -0.220 0.000 1.499 337 A CA 1.599 53.283 52.037 -0.588 0.000 0.759 337 A CB -2.160 16.410 19.000 -0.715 0.000 1.048 337 A HN 1.098 nan 8.150 nan 0.000 0.450 338 K N -4.593 115.721 120.400 -0.142 0.000 3.587 338 K HA -0.238 4.028 4.320 -0.089 0.000 0.294 338 K C 0.419 177.010 176.600 -0.016 0.000 1.279 338 K CA 1.531 57.783 56.287 -0.060 0.000 1.004 338 K CB -2.301 30.169 32.500 -0.051 0.000 1.276 338 K HN 2.214 nan 8.250 nan 0.000 0.459 339 A N 1.536 124.361 122.820 0.009 0.000 2.356 339 A HA 0.600 4.866 4.320 -0.089 0.000 0.323 339 A C 0.397 178.025 177.584 0.073 0.000 1.119 339 A CA -0.014 52.051 52.037 0.047 0.000 0.790 339 A CB 0.958 19.998 19.000 0.067 0.000 1.273 339 A HN 0.239 nan 8.150 nan 0.000 0.452 340 T N -0.453 114.135 114.554 0.057 0.000 2.900 340 T HA 0.448 4.744 4.350 -0.089 0.000 0.307 340 T C 0.520 175.267 174.700 0.077 0.000 1.065 340 T CA 0.145 62.279 62.100 0.057 0.000 1.105 340 T CB 0.293 69.180 68.868 0.032 0.000 0.979 340 T HN 1.693 nan 8.240 nan 0.000 0.544 341 V N 0.101 120.059 119.914 0.073 0.000 3.109 341 V HA 0.769 4.836 4.120 -0.089 0.000 0.317 341 V C 0.591 176.709 176.094 0.041 0.000 1.074 341 V CA -0.773 61.570 62.300 0.072 0.000 1.033 341 V CB 1.008 32.877 31.823 0.077 0.000 1.111 341 V HN 1.273 nan 8.190 nan 0.000 0.458 342 S N 0.733 116.455 115.700 0.038 0.000 2.589 342 S HA 0.213 4.630 4.470 -0.089 0.000 0.265 342 S C 1.006 175.607 174.600 0.003 0.000 1.342 342 S CA 0.136 58.349 58.200 0.021 0.000 1.005 342 S CB 1.123 64.339 63.200 0.027 0.000 0.909 342 S HN 0.925 nan 8.310 nan 0.000 0.555 343 V N 2.297 122.208 119.914 -0.004 0.000 2.392 343 V HA -0.230 3.836 4.120 -0.089 0.000 0.249 343 V C 2.598 178.674 176.094 -0.031 0.000 1.059 343 V CA 2.479 64.771 62.300 -0.014 0.000 1.051 343 V CB -1.304 30.514 31.823 -0.008 0.000 0.658 343 V HN 1.070 nan 8.190 nan 0.000 0.455 344 K N 0.225 120.610 120.400 -0.026 0.000 2.155 344 K HA -0.066 4.201 4.320 -0.089 0.000 0.203 344 K C 1.724 178.255 176.600 -0.114 0.000 1.052 344 K CA 1.619 57.875 56.287 -0.052 0.000 0.948 344 K CB -0.852 31.639 32.500 -0.015 0.000 0.728 344 K HN 0.246 nan 8.250 nan 0.000 0.448 345 V N 2.202 122.078 119.914 -0.064 0.000 2.295 345 V HA -0.267 3.800 4.120 -0.089 0.000 0.246 345 V C 2.606 178.605 176.094 -0.157 0.000 1.049 345 V CA 2.311 64.565 62.300 -0.076 0.000 1.024 345 V CB -1.047 30.803 31.823 0.044 0.000 0.648 345 V HN 0.751 nan 8.190 nan 0.000 0.447 346 T N -1.167 113.332 114.554 -0.092 0.000 2.857 346 T HA -0.030 4.267 4.350 -0.089 0.000 0.266 346 T C 1.955 176.582 174.700 -0.122 0.000 1.048 346 T CA 1.248 63.296 62.100 -0.087 0.000 1.139 346 T CB -0.397 68.440 68.868 -0.052 0.000 0.874 346 T HN 0.443 nan 8.240 nan 0.000 0.455 347 A N 1.914 124.660 122.820 -0.124 0.000 1.877 347 A HA -0.024 4.243 4.320 -0.089 0.000 0.216 347 A C 2.708 180.166 177.584 -0.211 0.000 1.186 347 A CA 1.991 53.958 52.037 -0.117 0.000 0.620 347 A CB -1.127 17.817 19.000 -0.093 0.000 0.822 347 A HN 0.524 nan 8.150 nan 0.000 0.443 348 S N -0.574 114.887 115.700 -0.399 0.000 2.368 348 S HA -0.111 4.306 4.470 -0.089 0.000 0.224 348 S C 1.855 176.034 174.600 -0.702 0.000 1.029 348 S CA 1.348 59.124 58.200 -0.707 0.000 0.988 348 S CB -0.429 61.973 63.200 -1.330 0.000 0.838 348 S HN 0.424 nan 8.310 nan 0.000 0.462 349 L N 1.731 122.601 121.223 -0.588 0.000 2.046 349 L HA -0.064 4.223 4.340 -0.089 0.000 0.208 349 L C 2.505 179.455 176.870 0.133 0.000 1.077 349 L CA 1.750 56.587 54.840 -0.005 0.000 0.747 349 L CB -0.892 41.242 42.059 0.126 0.000 0.896 349 L HN 0.317 nan 8.230 nan 0.000 0.432 350 S N -0.928 114.766 115.700 -0.011 0.000 2.368 350 S HA -0.243 4.173 4.470 -0.089 0.000 0.225 350 S C 2.087 176.715 174.600 0.046 0.000 1.030 350 S CA 1.642 59.840 58.200 -0.003 0.000 0.999 350 S CB -0.186 62.979 63.200 -0.058 0.000 0.844 350 S HN 0.522 nan 8.310 nan 0.000 0.459 351 K N 0.852 121.252 120.400 -0.000 0.000 2.057 351 K HA 0.046 4.313 4.320 -0.089 0.000 0.207 351 K C 2.481 179.120 176.600 0.065 0.000 1.049 351 K CA 1.146 57.436 56.287 0.005 0.000 0.931 351 K CB -0.437 32.043 32.500 -0.033 0.000 0.714 351 K HN 0.441 nan 8.250 nan 0.000 0.440 352 A N 1.761 124.684 122.820 0.171 0.000 1.908 352 A HA -0.206 4.061 4.320 -0.089 0.000 0.218 352 A C 1.945 179.711 177.584 0.305 0.000 1.181 352 A CA 1.346 53.580 52.037 0.329 0.000 0.627 352 A CB -0.996 18.351 19.000 0.578 0.000 0.818 352 A HN 0.669 nan 8.150 nan 0.000 0.445 353 W N 1.052 122.329 121.300 -0.038 0.000 2.355 353 W HA -0.165 4.427 4.660 -0.114 0.000 0.309 353 W C 1.666 177.931 176.519 -0.423 0.000 1.206 353 W CA 2.241 59.181 57.345 -0.675 0.000 1.284 353 W CB -0.805 28.098 29.460 -0.927 0.000 1.145 353 W HN 0.350 nan 8.180 nan 0.000 0.502 354 T N 2.046 116.427 114.554 -0.289 0.000 2.746 354 T HA -0.205 4.091 4.350 -0.089 0.000 0.267 354 T C 1.259 175.766 174.700 -0.322 0.000 1.039 354 T CA 1.780 63.668 62.100 -0.354 0.000 1.142 354 T CB -0.423 68.360 68.868 -0.141 0.000 0.866 354 T HN 0.099 nan 8.240 nan 0.000 0.444 355 N N 0.982 119.574 118.700 -0.180 0.000 2.515 355 N HA 0.078 4.765 4.740 -0.089 0.000 0.185 355 N C 1.404 176.835 175.510 -0.131 0.000 1.109 355 N CA 0.269 53.248 53.050 -0.118 0.000 0.903 355 N CB -0.075 38.394 38.487 -0.031 0.000 0.969 355 N HN 0.209 nan 8.380 nan 0.000 0.450 356 S N 0.301 115.871 115.700 -0.215 0.000 2.575 356 S HA 0.120 4.536 4.470 -0.089 0.000 0.215 356 S C 1.513 175.913 174.600 -0.335 0.000 0.966 356 S CA -0.044 58.045 58.200 -0.184 0.000 0.911 356 S CB 0.343 63.502 63.200 -0.068 0.000 0.780 356 S HN 0.219 nan 8.310 nan 0.000 0.514 357 Q N 1.256 120.797 119.800 -0.432 0.000 2.212 357 Q HA 0.105 4.391 4.340 -0.089 0.000 0.199 357 Q C 0.867 176.715 176.000 -0.253 0.000 0.950 357 Q CA 0.610 56.148 55.803 -0.442 0.000 0.863 357 Q CB -0.129 28.307 28.738 -0.503 0.000 0.944 357 Q HN 0.544 nan 8.270 nan 0.000 0.465 358 S N -0.015 115.571 115.700 -0.190 0.000 2.217 358 S HA 0.553 4.969 4.470 -0.089 0.000 0.168 358 S C 0.583 175.128 174.600 -0.091 0.000 1.526 358 S CA -0.365 57.760 58.200 -0.126 0.000 1.150 358 S CB 0.568 63.699 63.200 -0.116 0.000 1.158 358 S HN 0.245 nan 8.310 nan 0.000 0.473 359 G N 1.914 110.667 108.800 -0.078 0.000 3.365 359 G HA2 0.279 4.185 3.960 -0.089 0.000 0.238 359 G HA3 0.279 4.185 3.960 -0.089 0.000 0.238 359 G C 0.263 175.142 174.900 -0.034 0.000 1.264 359 G CA 0.338 45.407 45.100 -0.051 0.000 0.876 359 G HN 1.754 nan 8.290 nan 0.000 0.610 360 T N -1.643 112.901 114.554 -0.016 0.000 1.969 360 T HA -0.014 4.283 4.350 -0.089 0.000 0.592 360 T C 0.022 174.722 174.700 0.000 0.000 0.903 360 T CA 0.583 62.681 62.100 -0.002 0.000 3.149 360 T CB -2.437 66.436 68.868 0.007 0.000 1.870 360 T HN 1.932 nan 8.240 nan 0.000 0.458 361 T N -0.751 113.807 114.554 0.006 0.000 2.856 361 T HA 0.803 5.100 4.350 -0.089 0.000 0.283 361 T C 0.653 175.363 174.700 0.016 0.000 1.008 361 T CA -0.514 61.593 62.100 0.011 0.000 0.997 361 T CB 2.051 70.926 68.868 0.010 0.000 0.992 361 T HN 1.788 nan 8.240 nan 0.000 0.454 362 A N 3.036 125.867 122.820 0.019 0.000 2.622 362 A HA 0.356 4.623 4.320 -0.089 0.000 0.236 362 A C 0.557 178.157 177.584 0.027 0.000 1.003 362 A CA 0.167 52.218 52.037 0.023 0.000 0.781 362 A CB -1.038 17.976 19.000 0.022 0.000 0.902 362 A HN 1.281 nan 8.150 nan 0.000 0.496 363 I N -0.929 119.661 120.570 0.034 0.000 2.785 363 I HA 0.683 4.799 4.170 -0.089 0.000 0.302 363 I C -0.145 176.010 176.117 0.065 0.000 1.069 363 I CA -0.734 60.596 61.300 0.050 0.000 1.045 363 I CB 2.447 40.479 38.000 0.053 0.000 1.236 363 I HN 0.382 nan 8.210 nan 0.000 0.429 364 T N 3.915 118.511 114.554 0.071 0.000 2.728 364 T HA 0.309 4.606 4.350 -0.089 0.000 0.296 364 T C -1.008 173.765 174.700 0.123 0.000 0.940 364 T CA 0.165 62.307 62.100 0.070 0.000 1.013 364 T CB 0.010 68.902 68.868 0.039 0.000 0.912 364 T HN 0.480 nan 8.240 nan 0.000 0.484 365 Y N 2.502 122.783 120.300 -0.032 0.000 2.393 365 Y HA 0.508 5.007 4.550 -0.084 0.000 0.341 365 Y C -0.219 175.630 175.900 -0.085 0.000 0.988 365 Y CA -0.842 57.227 58.100 -0.052 0.000 1.078 365 Y CB 1.557 39.984 38.460 -0.055 0.000 1.203 365 Y HN 0.541 nan 8.280 nan 0.000 0.453 366 T N 5.258 119.300 114.554 -0.853 0.000 2.807 366 T HA 0.243 4.540 4.350 -0.089 0.000 0.279 366 T C -0.976 173.083 174.700 -1.069 0.000 0.993 366 T CA -0.436 61.225 62.100 -0.732 0.000 0.970 366 T CB 0.368 68.999 68.868 -0.395 0.000 0.950 366 T HN 0.726 nan 8.240 nan 0.000 0.441 367 c N 3.889 121.967 118.600 -0.870 0.000 2.428 367 c HA 0.126 4.643 4.570 -0.089 0.000 0.362 367 c C 1.529 175.179 174.090 -0.734 0.000 1.114 367 c CA -0.537 55.262 56.329 -0.884 0.000 1.473 367 c CB -1.504 40.195 42.510 -1.352 0.000 2.003 367 c HN 0.854 nan 8.230 nan 0.000 0.526 368 D N 1.629 121.765 120.400 -0.440 0.000 2.240 368 D HA 0.024 4.611 4.640 -0.089 0.000 0.206 368 D C 0.340 176.554 176.300 -0.143 0.000 0.963 368 D CA 1.155 55.009 54.000 -0.243 0.000 0.863 368 D CB 0.330 41.015 40.800 -0.192 0.000 0.973 368 D HN 0.624 nan 8.370 nan 0.000 0.501 369 N N -1.268 117.358 118.700 -0.125 0.000 2.284 369 N HA 0.242 4.929 4.740 -0.089 0.000 0.289 369 N C -1.045 174.464 175.510 -0.002 0.000 1.179 369 N CA -0.645 52.353 53.050 -0.087 0.000 0.774 369 N CB 1.606 40.073 38.487 -0.033 0.000 1.548 369 N HN -0.124 nan 8.380 nan 0.000 0.473 370 Y N 0.002 120.426 120.300 0.206 0.000 2.426 370 Y HA -0.058 4.438 4.550 -0.090 0.000 0.344 370 Y C 1.448 177.391 175.900 0.071 0.000 1.256 370 Y CA 0.059 58.260 58.100 0.168 0.000 1.451 370 Y CB 0.468 38.962 38.460 0.056 0.000 1.342 370 Y HN 0.677 nan 8.280 nan 0.000 0.600 371 D N 0.163 120.689 120.400 0.211 0.000 2.228 371 D HA -0.192 4.395 4.640 -0.089 0.000 0.203 371 D C 1.856 178.173 176.300 0.028 0.000 0.988 371 D CA 1.890 55.926 54.000 0.060 0.000 0.864 371 D CB 0.007 40.787 40.800 -0.034 0.000 0.928 371 D HN 0.522 nan 8.370 nan 0.000 0.469 372 S N -1.626 114.104 115.700 0.051 0.000 2.527 372 S HA 0.016 4.433 4.470 -0.089 0.000 0.222 372 S C 0.505 175.127 174.600 0.037 0.000 0.985 372 S CA 0.696 58.896 58.200 -0.000 0.000 0.921 372 S CB 0.433 63.605 63.200 -0.048 0.000 0.772 372 S HN 0.214 nan 8.310 nan 0.000 0.529 373 D N -0.728 119.723 120.400 0.084 0.000 1.946 373 D HA -0.103 4.484 4.640 -0.089 0.000 0.180 373 D C -0.537 175.803 176.300 0.067 0.000 0.971 373 D CA 1.013 55.047 54.000 0.056 0.000 1.012 373 D CB -1.449 39.367 40.800 0.026 0.000 1.219 373 D HN 0.473 nan 8.370 nan 0.000 0.592 374 E N 1.890 122.168 120.200 0.129 0.000 2.404 374 E HA 0.233 4.530 4.350 -0.089 0.000 0.261 374 E C 0.487 177.112 176.600 0.041 0.000 1.074 374 E CA -0.018 56.459 56.400 0.128 0.000 0.917 374 E CB 0.561 30.389 29.700 0.214 0.000 0.965 374 E HN 0.205 nan 8.360 nan 0.000 0.433 375 E N 1.860 122.052 120.200 -0.014 0.000 2.465 375 E HA -0.098 4.199 4.350 -0.089 0.000 0.260 375 E C -0.954 175.456 176.600 -0.316 0.000 0.980 375 E CA -0.098 56.242 56.400 -0.101 0.000 0.927 375 E CB 0.317 29.992 29.700 -0.043 0.000 0.934 375 E HN 0.406 nan 8.360 nan 0.000 0.459 376 F N 4.680 124.267 119.950 -0.606 0.000 2.444 376 F HA 0.082 4.555 4.527 -0.089 0.000 0.360 376 F C 1.149 176.737 175.800 -0.353 0.000 1.106 376 F CA 0.355 57.823 58.000 -0.886 0.000 1.170 376 F CB 0.860 39.478 39.000 -0.636 0.000 1.113 376 F HN 0.545 nan 8.300 nan 0.000 0.521 377 T N 2.550 116.928 114.554 -0.293 0.000 3.003 377 T HA 0.296 4.592 4.350 -0.089 0.000 0.261 377 T C 0.024 174.681 174.700 -0.072 0.000 1.003 377 T CA -0.345 61.718 62.100 -0.061 0.000 0.917 377 T CB 0.011 68.865 68.868 -0.023 0.000 1.084 377 T HN 0.714 nan 8.240 nan 0.000 0.522 378 R N -1.118 119.176 120.500 -0.344 0.000 3.062 378 R HA 0.583 4.870 4.340 -0.089 0.000 0.279 378 R C -0.339 175.664 176.300 -0.495 0.000 1.003 378 R CA -0.607 55.368 56.100 -0.207 0.000 0.872 378 R CB 0.258 30.514 30.300 -0.072 0.000 1.280 378 R HN 0.499 nan 8.270 nan 0.000 0.516 379 G N 0.116 108.864 108.800 -0.087 0.000 2.291 379 G HA2 0.259 4.165 3.960 -0.089 0.000 0.249 379 G HA3 0.259 4.165 3.960 -0.089 0.000 0.249 379 G C -1.523 173.568 174.900 0.318 0.000 1.340 379 G CA -0.232 44.903 45.100 0.058 0.000 1.017 379 G HN 0.826 nan 8.290 nan 0.000 0.470 380 c N -0.092 118.719 118.600 0.352 0.000 2.802 380 c HA 0.852 5.368 4.570 -0.089 0.000 0.307 380 c C 0.292 174.392 174.090 0.018 0.000 1.222 380 c CA -0.436 55.929 56.329 0.060 0.000 1.580 380 c CB 1.392 43.738 42.510 -0.273 0.000 2.119 380 c HN 0.885 nan 8.230 nan 0.000 0.479 381 M N 1.871 121.334 119.600 -0.227 0.000 2.238 381 M HA 0.494 4.920 4.480 -0.089 0.000 0.350 381 M C -1.895 174.190 176.300 -0.359 0.000 1.138 381 M CA 0.014 55.225 55.300 -0.149 0.000 1.040 381 M CB 0.862 33.414 32.600 -0.079 0.000 1.639 381 M HN 0.797 nan 8.290 nan 0.000 0.451 382 W N 3.511 124.848 121.300 0.061 0.000 2.656 382 W HA 0.477 5.083 4.660 -0.090 0.000 0.327 382 W C -0.651 176.003 176.519 0.224 0.000 1.041 382 W CA -0.440 56.975 57.345 0.118 0.000 1.229 382 W CB 1.328 30.783 29.460 -0.009 0.000 1.397 382 W HN 0.493 nan 8.180 nan 0.000 0.479 383 Q N 2.851 122.944 119.800 0.487 0.000 2.312 383 Q HA 0.492 4.778 4.340 -0.089 0.000 0.263 383 Q C -0.875 175.313 176.000 0.313 0.000 0.995 383 Q CA -1.102 54.912 55.803 0.352 0.000 0.853 383 Q CB 1.873 30.693 28.738 0.137 0.000 1.300 383 Q HN 0.602 nan 8.270 nan 0.000 0.448 384 L N 2.930 124.177 121.223 0.040 0.000 2.483 384 L HA 0.443 4.730 4.340 -0.089 0.000 0.276 384 L C -1.139 175.516 176.870 -0.357 0.000 1.213 384 L CA 0.759 55.279 54.840 -0.533 0.000 0.843 384 L CB 0.866 42.493 42.059 -0.720 0.000 1.107 384 L HN 0.712 nan 8.230 nan 0.000 0.487 385 A N 6.224 128.830 122.820 -0.357 0.000 2.374 385 A HA 0.733 5.000 4.320 -0.089 0.000 0.305 385 A C -1.158 176.307 177.584 -0.198 0.000 1.053 385 A CA -0.594 51.316 52.037 -0.211 0.000 0.726 385 A CB 0.891 19.846 19.000 -0.075 0.000 1.229 385 A HN 0.516 nan 8.150 nan 0.000 0.431 386 I N 1.795 122.298 120.570 -0.112 0.000 2.406 386 I HA 0.423 4.539 4.170 -0.089 0.000 0.290 386 I C 0.004 176.171 176.117 0.084 0.000 0.999 386 I CA -0.139 61.164 61.300 0.006 0.000 1.124 386 I CB 1.384 39.465 38.000 0.135 0.000 1.289 386 I HN 0.760 nan 8.210 nan 0.000 0.441 387 E N 3.200 123.435 120.200 0.058 0.000 2.199 387 E HA 0.603 4.900 4.350 -0.089 0.000 0.269 387 E C -0.835 175.812 176.600 0.078 0.000 0.899 387 E CA -0.353 56.096 56.400 0.081 0.000 0.772 387 E CB 2.758 32.501 29.700 0.072 0.000 1.155 387 E HN 0.603 nan 8.360 nan 0.000 0.408 388 T N 0.969 115.593 114.554 0.116 0.000 2.841 388 T HA 0.512 4.809 4.350 -0.089 0.000 0.296 388 T C -1.349 173.498 174.700 0.244 0.000 1.166 388 T CA -0.374 61.828 62.100 0.171 0.000 1.007 388 T CB 1.920 70.889 68.868 0.169 0.000 1.253 388 T HN 0.310 nan 8.240 nan 0.000 0.511 389 T N 2.073 116.760 114.554 0.222 0.000 2.881 389 T HA 0.407 4.703 4.350 -0.089 0.000 0.290 389 T C -1.020 173.548 174.700 -0.219 0.000 1.000 389 T CA -0.619 61.521 62.100 0.067 0.000 0.978 389 T CB 1.626 70.514 68.868 0.033 0.000 0.997 389 T HN 0.665 nan 8.240 nan 0.000 0.443 390 E N 2.719 122.518 120.200 -0.668 0.000 2.217 390 E HA 0.199 4.495 4.350 -0.089 0.000 0.279 390 E C 0.805 177.104 176.600 -0.503 0.000 1.068 390 E CA -0.320 55.345 56.400 -1.225 0.000 0.882 390 E CB 0.662 29.608 29.700 -1.257 0.000 1.039 390 E HN 0.377 nan 8.360 nan 0.000 0.418 391 V N 6.131 125.819 119.914 -0.377 0.000 2.343 391 V HA -0.312 3.755 4.120 -0.089 0.000 0.247 391 V C 2.293 178.306 176.094 -0.135 0.000 1.051 391 V CA 2.409 64.609 62.300 -0.167 0.000 1.036 391 V CB -0.649 31.127 31.823 -0.080 0.000 0.654 391 V HN 0.763 nan 8.190 nan 0.000 0.451 392 K N 1.500 121.813 120.400 -0.146 0.000 2.211 392 K HA -0.171 4.095 4.320 -0.089 0.000 0.204 392 K C 1.994 178.547 176.600 -0.079 0.000 1.047 392 K CA 2.044 58.279 56.287 -0.087 0.000 0.935 392 K CB -0.399 32.065 32.500 -0.060 0.000 0.728 392 K HN 0.595 nan 8.250 nan 0.000 0.452 393 S N -1.084 114.551 115.700 -0.109 0.000 2.514 393 S HA 0.269 4.686 4.470 -0.089 0.000 0.223 393 S C 1.555 176.106 174.600 -0.082 0.000 1.046 393 S CA 0.155 58.302 58.200 -0.088 0.000 0.914 393 S CB 0.409 63.552 63.200 -0.096 0.000 0.807 393 S HN 0.601 nan 8.310 nan 0.000 0.497 394 G N 1.510 110.253 108.800 -0.096 0.000 2.159 394 G HA2 -0.185 3.722 3.960 -0.089 0.000 0.256 394 G HA3 -0.185 3.722 3.960 -0.089 0.000 0.256 394 G C -0.633 174.239 174.900 -0.047 0.000 0.977 394 G CA 0.152 45.212 45.100 -0.066 0.000 0.652 394 G HN 0.545 nan 8.290 nan 0.000 0.531 395 D N 0.172 120.537 120.400 -0.059 0.000 2.312 395 D HA 0.444 5.031 4.640 -0.089 0.000 0.252 395 D C 0.589 176.987 176.300 0.164 0.000 1.150 395 D CA -0.312 53.684 54.000 -0.008 0.000 0.870 395 D CB 1.619 42.322 40.800 -0.161 0.000 1.153 395 D HN 0.272 nan 8.370 nan 0.000 0.457 396 L N 3.136 124.464 121.223 0.175 0.000 2.331 396 L HA 0.359 4.645 4.340 -0.089 0.000 0.278 396 L C -0.975 176.152 176.870 0.427 0.000 1.106 396 L CA -0.260 54.724 54.840 0.239 0.000 0.824 396 L CB 0.717 42.866 42.059 0.150 0.000 1.142 396 L HN 0.340 nan 8.230 nan 0.000 0.443 397 L N 5.818 127.276 121.223 0.392 0.000 2.333 397 L HA 0.706 4.992 4.340 -0.089 0.000 0.280 397 L C -1.311 175.696 176.870 0.228 0.000 1.004 397 L CA -0.507 54.537 54.840 0.341 0.000 0.820 397 L CB 1.726 43.858 42.059 0.120 0.000 1.247 397 L HN 0.448 nan 8.230 nan 0.000 0.416 398 V N 4.067 124.127 119.914 0.244 0.000 2.487 398 V HA 0.375 4.442 4.120 -0.089 0.000 0.298 398 V C -1.282 174.999 176.094 0.312 0.000 1.028 398 V CA -0.440 61.991 62.300 0.219 0.000 0.860 398 V CB 1.583 33.508 31.823 0.170 0.000 0.991 398 V HN 0.799 nan 8.190 nan 0.000 0.427 399 W N 5.765 127.117 121.300 0.086 0.000 2.471 399 W HA 0.550 5.147 4.660 -0.105 0.000 0.318 399 W C -0.516 176.054 176.519 0.084 0.000 1.034 399 W CA -1.189 56.239 57.345 0.138 0.000 1.224 399 W CB 1.405 30.995 29.460 0.216 0.000 1.335 399 W HN 0.520 nan 8.180 nan 0.000 0.452 400 N N 8.897 127.584 118.700 -0.021 0.000 2.816 400 N HA 0.223 4.910 4.740 -0.089 0.000 0.236 400 N C -2.645 172.665 175.510 -0.333 0.000 1.076 400 N CA -1.193 51.726 53.050 -0.219 0.000 0.902 400 N CB 1.434 39.898 38.487 -0.038 0.000 1.149 400 N HN 0.192 nan 8.380 nan 0.000 0.506 401 P HA 0.100 nan 4.420 nan 0.000 0.275 401 P C -0.384 176.792 177.300 -0.207 0.000 1.266 401 P CA -0.259 62.581 63.100 -0.433 0.000 0.793 401 P CB 1.059 32.313 31.700 -0.743 0.000 1.074 402 Q N 0.388 120.134 119.800 -0.090 0.000 3.254 402 Q HA 0.297 4.584 4.340 -0.089 0.000 0.315 402 Q C -0.272 175.645 176.000 -0.138 0.000 1.405 402 Q CA 0.177 55.925 55.803 -0.092 0.000 0.966 402 Q CB -0.815 27.890 28.738 -0.056 0.000 1.706 402 Q HN 0.383 nan 8.270 nan 0.000 0.525 403 I N 0.734 121.213 120.570 -0.153 0.000 2.418 403 I HA 0.393 4.510 4.170 -0.089 0.000 0.287 403 I C -0.596 175.530 176.117 0.015 0.000 1.008 403 I CA -0.964 60.252 61.300 -0.140 0.000 1.104 403 I CB 1.758 39.628 38.000 -0.217 0.000 1.264 403 I HN -0.036 nan 8.210 nan 0.000 0.438 404 V N 6.147 126.048 119.914 -0.022 0.000 2.876 404 V HA 0.481 4.548 4.120 -0.089 0.000 0.312 404 V C -0.397 175.684 176.094 -0.023 0.000 1.085 404 V CA -0.890 61.434 62.300 0.041 0.000 0.945 404 V CB 2.538 34.279 31.823 -0.137 0.000 1.017 404 V HN 0.597 nan 8.190 nan 0.000 0.428 405 K N 1.808 122.163 120.400 -0.074 0.000 2.345 405 K HA 0.620 4.887 4.320 -0.089 0.000 0.255 405 K C -1.474 175.195 176.600 0.115 0.000 0.934 405 K CA -0.467 55.718 56.287 -0.169 0.000 0.801 405 K CB 1.920 34.035 32.500 -0.643 0.000 1.137 405 K HN 0.680 nan 8.250 nan 0.000 0.424 406 c N 2.636 121.342 118.600 0.176 0.000 2.255 406 c HA 0.510 5.026 4.570 -0.089 0.000 0.326 406 c C 0.587 174.967 174.090 0.483 0.000 1.258 406 c CA -0.518 56.025 56.329 0.356 0.000 1.676 406 c CB -0.128 42.539 42.510 0.262 0.000 2.314 406 c HN 0.844 nan 8.230 nan 0.000 0.509 407 T N 0.284 115.180 114.554 0.570 0.000 2.887 407 T HA 0.445 4.742 4.350 -0.089 0.000 0.292 407 T C 0.456 175.296 174.700 0.234 0.000 1.087 407 T CA -0.750 61.548 62.100 0.330 0.000 1.009 407 T CB 1.254 70.197 68.868 0.125 0.000 1.203 407 T HN 0.603 nan 8.240 nan 0.000 0.518 408 R N 0.059 120.422 120.500 -0.227 0.000 2.313 408 R HA 0.259 4.546 4.340 -0.089 0.000 0.199 408 R C 0.389 176.639 176.300 -0.083 0.000 0.958 408 R CA -0.005 55.897 56.100 -0.331 0.000 1.047 408 R CB -0.153 29.729 30.300 -0.696 0.000 0.955 408 R HN 0.611 nan 8.270 nan 0.000 0.481 409 S N -0.998 114.738 115.700 0.060 0.000 2.536 409 S HA 0.229 4.646 4.470 -0.089 0.000 0.298 409 S C -0.121 174.660 174.600 0.301 0.000 1.083 409 S CA -0.911 57.353 58.200 0.107 0.000 0.995 409 S CB 1.513 64.730 63.200 0.029 0.000 1.058 409 S HN 0.339 nan 8.310 nan 0.000 0.488 410 N N 1.183 120.027 118.700 0.241 0.000 2.515 410 N HA 0.059 4.746 4.740 -0.089 0.000 0.185 410 N C -0.091 175.686 175.510 0.445 0.000 1.109 410 N CA 0.385 53.636 53.050 0.336 0.000 0.903 410 N CB 0.126 38.717 38.487 0.174 0.000 0.969 410 N HN 0.391 nan 8.380 nan 0.000 0.450 411 T N 1.054 115.757 114.554 0.248 0.000 2.817 411 T HA 0.458 4.754 4.350 -0.089 0.000 0.293 411 T C 0.507 175.045 174.700 -0.269 0.000 0.964 411 T CA -0.752 61.387 62.100 0.065 0.000 1.085 411 T CB 1.087 69.951 68.868 -0.007 0.000 0.921 411 T HN 0.224 nan 8.240 nan 0.000 0.502 412 A N 5.498 127.997 122.820 -0.535 0.000 2.555 412 A HA 0.334 4.601 4.320 -0.089 0.000 0.233 412 A C -2.050 175.056 177.584 -0.797 0.000 1.060 412 A CA -0.959 50.365 52.037 -1.188 0.000 0.759 412 A CB -0.602 18.132 19.000 -0.443 0.000 0.995 412 A HN 0.523 nan 8.150 nan 0.000 0.506 413 P HA 0.080 nan 4.420 nan 0.000 0.265 413 P C 0.865 178.079 177.300 -0.144 0.000 1.187 413 P CA 0.854 63.558 63.100 -0.661 0.000 0.766 413 P CB 0.507 31.518 31.700 -1.148 0.000 0.820 414 G N 1.142 109.912 108.800 -0.050 0.000 3.314 414 G HA2 0.158 4.065 3.960 -0.089 0.000 0.238 414 G HA3 0.158 4.065 3.960 -0.089 0.000 0.238 414 G C -0.319 174.774 174.900 0.321 0.000 1.184 414 G CA 0.041 45.244 45.100 0.173 0.000 0.806 414 G HN 0.502 nan 8.290 nan 0.000 0.536 415 c N 0.264 118.953 118.600 0.149 0.000 2.547 415 c HA 0.800 5.317 4.570 -0.089 0.000 0.313 415 c C 0.790 174.574 174.090 -0.511 0.000 1.191 415 c CA -1.192 55.089 56.329 -0.081 0.000 1.474 415 c CB 0.916 43.346 42.510 -0.133 0.000 2.081 415 c HN 0.547 nan 8.230 nan 0.000 0.476 416 A N 4.786 127.118 122.820 -0.813 0.000 2.386 416 A HA 0.609 4.876 4.320 -0.089 0.000 0.246 416 A C -2.129 175.341 177.584 -0.190 0.000 1.089 416 A CA -0.561 50.917 52.037 -0.932 0.000 0.790 416 A CB -0.334 18.388 19.000 -0.464 0.000 1.042 416 A HN 0.716 nan 8.150 nan 0.000 0.497 417 P HA 0.148 nan 4.420 nan 0.000 0.270 417 P C -0.282 177.073 177.300 0.092 0.000 1.223 417 P CA 0.306 63.422 63.100 0.027 0.000 0.785 417 P CB -0.014 31.612 31.700 -0.124 0.000 0.923 418 F N -2.739 117.218 119.950 0.012 0.000 3.034 418 F HA -0.231 4.289 4.527 -0.011 0.000 0.286 418 F C 0.946 176.736 175.800 -0.018 0.000 0.804 418 F CA 1.512 59.509 58.000 -0.005 0.000 1.161 418 F CB -2.714 36.283 39.000 -0.005 0.000 1.317 418 F HN 0.474 nan 8.300 nan 0.000 0.453 419 T N -2.934 111.652 114.554 0.053 0.000 2.901 419 T HA 0.614 4.911 4.350 -0.089 0.000 0.293 419 T C -0.763 173.909 174.700 -0.046 0.000 1.084 419 T CA -1.117 60.990 62.100 0.012 0.000 1.008 419 T CB 2.921 71.788 68.868 -0.001 0.000 1.170 419 T HN 0.264 nan 8.240 nan 0.000 0.509 420 K N 0.785 121.151 120.400 -0.056 0.000 2.185 420 K HA 0.534 4.801 4.320 -0.089 0.000 0.269 420 K C -0.595 175.917 176.600 -0.146 0.000 0.987 420 K CA -0.842 55.391 56.287 -0.090 0.000 0.865 420 K CB 0.838 33.299 32.500 -0.065 0.000 1.090 420 K HN 0.822 nan 8.250 nan 0.000 0.450 421 c N 3.673 122.169 118.600 -0.174 0.000 2.633 421 c HA 0.084 4.601 4.570 -0.089 0.000 0.415 421 c C 1.648 175.565 174.090 -0.287 0.000 1.393 421 c CA -0.246 55.944 56.329 -0.232 0.000 1.700 421 c CB -0.421 41.966 42.510 -0.205 0.000 2.541 421 c HN 0.941 nan 8.230 nan 0.000 0.603 422 A N 3.471 125.987 122.820 -0.507 0.000 2.123 422 A HA 0.102 4.368 4.320 -0.089 0.000 0.214 422 A C 0.751 178.036 177.584 -0.498 0.000 1.152 422 A CA 0.788 52.423 52.037 -0.669 0.000 0.728 422 A CB -0.241 17.857 19.000 -1.502 0.000 0.814 422 A HN 0.976 nan 8.150 nan 0.000 0.464 423 N N -2.257 116.212 118.700 -0.386 0.000 2.774 423 N HA 0.333 5.020 4.740 -0.089 0.000 0.264 423 N C -0.236 175.158 175.510 -0.192 0.000 1.415 423 N CA -0.491 52.441 53.050 -0.198 0.000 0.815 423 N CB 0.328 38.767 38.487 -0.081 0.000 1.514 423 N HN -0.119 nan 8.380 nan 0.000 0.523 424 E N -0.419 119.649 120.200 -0.219 0.000 2.110 424 E HA -0.094 4.202 4.350 -0.089 0.000 0.193 424 E C 0.165 176.521 176.600 -0.406 0.000 0.988 424 E CA 1.430 57.572 56.400 -0.431 0.000 0.804 424 E CB -0.097 29.194 29.700 -0.681 0.000 0.745 424 E HN 0.547 nan 8.360 nan 0.000 0.458 425 D N -0.710 119.533 120.400 -0.262 0.000 2.347 425 D HA -0.038 4.548 4.640 -0.089 0.000 0.215 425 D C 0.182 176.387 176.300 -0.158 0.000 0.976 425 D CA 0.345 54.235 54.000 -0.182 0.000 0.884 425 D CB -0.006 40.724 40.800 -0.116 0.000 0.915 425 D HN 0.126 nan 8.370 nan 0.000 0.526 426 c N 1.549 120.045 118.600 -0.173 0.000 4.067 426 c HA -0.172 4.344 4.570 -0.089 0.000 0.305 426 c C 1.938 175.957 174.090 -0.120 0.000 1.305 426 c CA 0.867 57.082 56.329 -0.190 0.000 2.111 426 c CB -2.515 39.846 42.510 -0.249 0.000 1.339 426 c HN 0.516 nan 8.230 nan 0.000 0.668 427 T N -1.601 112.935 114.554 -0.029 0.000 3.037 427 T HA 0.418 4.715 4.350 -0.089 0.000 0.251 427 T C 0.284 175.114 174.700 0.216 0.000 1.079 427 T CA 0.912 63.061 62.100 0.081 0.000 1.067 427 T CB 0.029 68.964 68.868 0.111 0.000 0.948 427 T HN 1.532 nan 8.240 nan 0.000 0.496 428 F N -0.226 119.708 119.950 -0.025 0.000 2.754 428 F HA 0.790 5.264 4.527 -0.088 0.000 0.320 428 F C -1.590 174.205 175.800 -0.009 0.000 1.156 428 F CA -1.878 56.120 58.000 -0.004 0.000 0.950 428 F CB 1.012 40.012 39.000 -0.001 0.000 1.388 428 F HN -0.051 nan 8.300 nan 0.000 0.485 429 c N 0.507 119.079 118.600 -0.046 0.000 2.802 429 c HA 0.903 5.420 4.570 -0.089 0.000 0.307 429 c C 0.026 174.082 174.090 -0.058 0.000 1.222 429 c CA -0.173 56.081 56.329 -0.124 0.000 1.580 429 c CB 1.503 44.007 42.510 -0.010 0.000 2.119 429 c HN 1.072 nan 8.230 nan 0.000 0.479 430 T N -2.872 111.630 114.554 -0.087 0.000 2.883 430 T HA 0.591 4.888 4.350 -0.089 0.000 0.284 430 T C -0.487 174.213 174.700 0.000 0.000 1.041 430 T CA -0.259 61.832 62.100 -0.015 0.000 1.007 430 T CB 1.018 69.869 68.868 -0.028 0.000 1.220 430 T HN 0.791 nan 8.240 nan 0.000 0.552 431 D N 0.657 121.071 120.400 0.024 0.000 2.689 431 D HA -0.139 4.447 4.640 -0.089 0.000 0.237 431 D C 0.643 176.968 176.300 0.042 0.000 1.148 431 D CA 0.807 54.828 54.000 0.034 0.000 0.656 431 D CB -1.328 39.488 40.800 0.027 0.000 1.050 431 D HN 0.811 nan 8.370 nan 0.000 0.426 432 I N 0.000 120.598 120.570 0.046 0.000 2.984 432 I HA 0.000 4.117 4.170 -0.089 0.000 0.288 432 I CA 0.000 61.331 61.300 0.052 0.000 1.566 432 I CB 0.000 38.035 38.000 0.059 0.000 1.214 432 I HN 0.000 nan 8.210 nan 0.000 0.494