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 1gom_1_A DATA FIRST_RESID 2 DATA SEQUENCE AAQSVDQLIK ARGKVYFGVA TDQNRLTTGK NAAIIQADFG QVTPENSMKW DATA SEQUENCE DATEPSQGNF NFAGADYLVN WAQQNGKLIR GHTLVWHSQL PSWVSSITDK DATA SEQUENCE NTLTNVMKNH ITTLMTRYKG KIRAWDVVNE AFNEDGSLRQ TVFLNVIGED DATA SEQUENCE YIPIAFQTAR AADPNAKLYI NDYNLDSASY PKTQAIVNRV KQWRAAGVPI DATA SEQUENCE DGIGSQTHLS AGQGAGVLQA LPLLASAGTP EVAITELDVA GASPTDYVNV DATA SEQUENCE VNAcLNVQSc VGITVWGVAD PDSWRASTTP LLFDGNFNPK PAYNAIVQDL DATA SEQUENCE QQ 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 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.577 177.584 -0.011 0.000 1.274 2 A CA 0.000 51.997 52.037 -0.066 0.000 0.836 2 A CB 0.000 18.805 19.000 -0.325 0.000 0.831 3 A N 0.387 123.208 122.820 0.002 0.000 1.940 3 A HA 0.052 4.438 4.320 0.110 0.000 0.219 3 A C 0.969 178.566 177.584 0.022 0.000 1.176 3 A CA 1.485 53.528 52.037 0.010 0.000 0.631 3 A CB -0.285 18.720 19.000 0.007 0.000 0.814 3 A HN 0.734 nan 8.150 nan 0.000 0.446 4 Q N 0.272 120.103 119.800 0.052 0.000 2.257 4 Q HA 0.373 4.779 4.340 0.110 0.000 0.255 4 Q C -0.790 175.255 176.000 0.075 0.000 0.920 4 Q CA -0.197 55.636 55.803 0.049 0.000 0.927 4 Q CB 1.508 30.268 28.738 0.037 0.000 1.229 4 Q HN 0.287 nan 8.270 nan 0.000 0.433 5 S N 1.811 117.513 115.700 0.003 0.000 2.411 5 S HA 0.136 4.672 4.470 0.110 0.000 0.294 5 S C 1.203 175.722 174.600 -0.135 0.000 1.115 5 S CA -0.683 57.489 58.200 -0.047 0.000 1.071 5 S CB 0.366 63.543 63.200 -0.039 0.000 0.967 5 S HN 0.507 nan 8.310 nan 0.000 0.488 6 V N 2.745 122.475 119.914 -0.307 0.000 2.720 6 V HA -0.053 4.133 4.120 0.110 0.000 0.256 6 V C 1.780 177.767 176.094 -0.179 0.000 1.082 6 V CA 2.125 64.154 62.300 -0.452 0.000 1.101 6 V CB -1.069 30.116 31.823 -1.063 0.000 0.693 6 V HN 0.856 nan 8.190 nan 0.000 0.479 7 D N 0.144 120.497 120.400 -0.079 0.000 2.103 7 D HA -0.176 4.530 4.640 0.110 0.000 0.199 7 D C 2.265 178.619 176.300 0.091 0.000 0.978 7 D CA 1.611 55.694 54.000 0.139 0.000 0.829 7 D CB -0.183 40.727 40.800 0.184 0.000 0.981 7 D HN 0.564 nan 8.370 nan 0.000 0.464 8 Q N -0.366 119.453 119.800 0.031 0.000 2.084 8 Q HA -0.097 4.309 4.340 0.110 0.000 0.202 8 Q C 2.447 178.459 176.000 0.019 0.000 0.978 8 Q CA 0.936 56.755 55.803 0.027 0.000 0.844 8 Q CB -0.044 28.699 28.738 0.008 0.000 0.898 8 Q HN 0.407 nan 8.270 nan 0.000 0.426 9 L N 0.127 121.348 121.223 -0.004 0.000 2.056 9 L HA -0.174 4.232 4.340 0.110 0.000 0.207 9 L C 2.377 179.260 176.870 0.021 0.000 1.078 9 L CA 0.845 55.681 54.840 -0.008 0.000 0.749 9 L CB -0.306 41.725 42.059 -0.046 0.000 0.901 9 L HN 0.284 nan 8.230 nan 0.000 0.433 10 I N -0.214 120.391 120.570 0.059 0.000 2.439 10 I HA -0.264 3.972 4.170 0.110 0.000 0.251 10 I C 2.422 178.570 176.117 0.053 0.000 1.139 10 I CA 1.182 62.532 61.300 0.083 0.000 1.438 10 I CB 0.064 38.170 38.000 0.177 0.000 1.085 10 I HN 0.231 nan 8.210 nan 0.000 0.427 11 K N 0.597 121.032 120.400 0.059 0.000 2.097 11 K HA -0.110 4.276 4.320 0.110 0.000 0.205 11 K C 2.024 178.642 176.600 0.030 0.000 1.050 11 K CA 1.328 57.644 56.287 0.048 0.000 0.938 11 K CB -0.165 32.371 32.500 0.059 0.000 0.718 11 K HN 0.353 nan 8.250 nan 0.000 0.442 12 A N 1.017 123.852 122.820 0.024 0.000 2.121 12 A HA -0.087 4.299 4.320 0.110 0.000 0.218 12 A C 1.571 179.163 177.584 0.012 0.000 1.154 12 A CA 1.048 53.094 52.037 0.015 0.000 0.679 12 A CB -0.059 18.947 19.000 0.010 0.000 0.795 12 A HN 0.088 nan 8.150 nan 0.000 0.458 13 R N -1.169 119.339 120.500 0.014 0.000 2.334 13 R HA 0.182 4.588 4.340 0.110 0.000 0.220 13 R C 1.181 177.485 176.300 0.006 0.000 0.917 13 R CA 0.646 56.752 56.100 0.010 0.000 1.073 13 R CB -0.460 29.847 30.300 0.012 0.000 1.056 13 R HN 0.783 nan 8.270 nan 0.000 0.506 14 G N 1.048 109.853 108.800 0.009 0.000 2.175 14 G HA2 -0.229 3.797 3.960 0.110 0.000 0.244 14 G HA3 -0.229 3.797 3.960 0.110 0.000 0.244 14 G C 0.118 175.018 174.900 -0.001 0.000 0.982 14 G CA -0.114 44.990 45.100 0.006 0.000 0.641 14 G HN 0.111 nan 8.290 nan 0.000 0.527 15 K N -0.078 120.317 120.400 -0.008 0.000 2.109 15 K HA 0.685 5.071 4.320 0.110 0.000 0.243 15 K C 1.621 178.208 176.600 -0.022 0.000 1.006 15 K CA -0.211 56.052 56.287 -0.041 0.000 0.917 15 K CB 1.271 33.724 32.500 -0.078 0.000 1.081 15 K HN 0.064 nan 8.250 nan 0.000 0.468 16 V N -0.123 119.753 119.914 -0.063 0.000 2.599 16 V HA -0.034 4.152 4.120 0.110 0.000 0.245 16 V C 0.114 176.303 176.094 0.158 0.000 1.046 16 V CA 1.146 63.478 62.300 0.054 0.000 1.065 16 V CB -0.634 31.277 31.823 0.146 0.000 0.703 16 V HN 0.788 nan 8.190 nan 0.000 0.464 17 Y N -3.055 117.291 120.300 0.076 0.000 2.741 17 Y HA 0.635 5.234 4.550 0.082 0.000 0.339 17 Y C -1.568 174.428 175.900 0.160 0.000 1.226 17 Y CA -2.579 55.595 58.100 0.123 0.000 1.072 17 Y CB 1.240 39.760 38.460 0.101 0.000 1.331 17 Y HN -0.105 nan 8.280 nan 0.000 0.453 18 F N 1.707 121.883 119.950 0.377 0.000 2.659 18 F HA 0.790 5.393 4.527 0.126 0.000 0.342 18 F C -0.018 176.136 175.800 0.590 0.000 1.168 18 F CA -0.418 57.810 58.000 0.379 0.000 1.003 18 F CB 1.307 40.455 39.000 0.247 0.000 1.267 18 F HN 1.012 nan 8.300 nan 0.000 0.463 19 G N 3.136 112.379 108.800 0.737 0.000 3.175 19 G HA2 0.702 4.728 3.960 0.110 0.000 0.255 19 G HA3 0.702 4.728 3.960 0.110 0.000 0.255 19 G C -1.947 172.975 174.900 0.037 0.000 1.352 19 G CA -0.857 44.496 45.100 0.422 0.000 1.037 19 G HN 0.633 nan 8.290 nan 0.000 0.556 20 V N -1.399 118.380 119.914 -0.224 0.000 3.147 20 V HA 0.776 4.963 4.120 0.110 0.000 0.306 20 V C -0.508 175.406 176.094 -0.301 0.000 1.209 20 V CA -0.307 61.774 62.300 -0.367 0.000 1.023 20 V CB 1.871 33.211 31.823 -0.805 0.000 1.059 20 V HN 1.509 nan 8.190 nan 0.000 0.435 21 A N 2.550 125.135 122.820 -0.391 0.000 2.327 21 A HA 0.862 5.248 4.320 0.110 0.000 0.283 21 A C 0.050 177.343 177.584 -0.485 0.000 1.127 21 A CA 0.495 52.154 52.037 -0.630 0.000 0.810 21 A CB 1.264 19.391 19.000 -1.455 0.000 1.066 21 A HN 1.368 nan 8.150 nan 0.000 0.492 22 T N -0.039 114.273 114.554 -0.402 0.000 2.661 22 T HA 0.585 5.001 4.350 0.110 0.000 0.305 22 T C -2.063 172.491 174.700 -0.242 0.000 1.441 22 T CA -0.369 61.546 62.100 -0.308 0.000 0.999 22 T CB 1.486 70.176 68.868 -0.296 0.000 1.650 22 T HN 0.775 nan 8.240 nan 0.000 0.489 23 D N -0.473 119.799 120.400 -0.212 0.000 2.769 23 D HA 0.209 4.915 4.640 0.110 0.000 0.309 23 D C 0.266 176.459 176.300 -0.178 0.000 1.315 23 D CA -0.479 53.431 54.000 -0.149 0.000 0.780 23 D CB 1.415 42.150 40.800 -0.109 0.000 1.312 23 D HN 0.572 nan 8.370 nan 0.000 0.437 24 Q N 0.458 120.154 119.800 -0.173 0.000 2.112 24 Q HA -0.220 4.187 4.340 0.110 0.000 0.206 24 Q C 1.425 177.230 176.000 -0.324 0.000 0.987 24 Q CA 2.296 57.869 55.803 -0.383 0.000 0.858 24 Q CB -0.011 28.395 28.738 -0.554 0.000 0.905 24 Q HN 0.463 nan 8.270 nan 0.000 0.420 25 N N -0.207 118.366 118.700 -0.211 0.000 2.289 25 N HA -0.193 4.613 4.740 0.110 0.000 0.184 25 N C 1.241 176.668 175.510 -0.138 0.000 1.016 25 N CA 1.139 54.096 53.050 -0.156 0.000 0.872 25 N CB -0.261 38.167 38.487 -0.099 0.000 0.973 25 N HN 0.236 nan 8.380 nan 0.000 0.433 26 R N 0.532 120.938 120.500 -0.156 0.000 2.090 26 R HA 0.246 4.652 4.340 0.110 0.000 0.219 26 R C 2.507 178.697 176.300 -0.183 0.000 1.100 26 R CA 0.191 56.207 56.100 -0.140 0.000 0.991 26 R CB -0.968 29.240 30.300 -0.154 0.000 0.893 26 R HN 0.281 nan 8.270 nan 0.000 0.443 27 L N 1.369 122.435 121.223 -0.261 0.000 2.191 27 L HA -0.115 4.291 4.340 0.110 0.000 0.212 27 L C 1.970 178.723 176.870 -0.196 0.000 1.103 27 L CA 1.780 56.424 54.840 -0.326 0.000 0.769 27 L CB -0.711 41.058 42.059 -0.484 0.000 0.908 27 L HN 0.291 nan 8.230 nan 0.000 0.438 28 T N -5.067 109.384 114.554 -0.171 0.000 3.107 28 T HA 0.105 4.521 4.350 0.110 0.000 0.249 28 T C 0.553 175.198 174.700 -0.092 0.000 1.096 28 T CA -0.123 61.909 62.100 -0.112 0.000 1.012 28 T CB -0.132 68.650 68.868 -0.144 0.000 0.977 28 T HN 0.110 nan 8.240 nan 0.000 0.527 29 T N 0.333 114.826 114.554 -0.102 0.000 2.906 29 T HA 0.669 5.085 4.350 0.110 0.000 0.295 29 T C 0.761 175.389 174.700 -0.121 0.000 1.075 29 T CA -0.205 61.847 62.100 -0.079 0.000 1.005 29 T CB 1.426 70.272 68.868 -0.038 0.000 1.136 29 T HN 0.507 nan 8.240 nan 0.000 0.498 30 G N 1.799 110.518 108.800 -0.135 0.000 2.581 30 G HA2 -0.298 3.728 3.960 0.110 0.000 0.291 30 G HA3 -0.298 3.728 3.960 0.110 0.000 0.291 30 G C 0.139 174.715 174.900 -0.540 0.000 1.277 30 G CA 0.408 45.302 45.100 -0.344 0.000 0.959 30 G HN 0.791 nan 8.290 nan 0.000 0.554 31 K N 1.093 120.838 120.400 -1.091 0.000 2.437 31 K HA 0.161 4.547 4.320 0.110 0.000 0.205 31 K C 1.761 178.058 176.600 -0.505 0.000 1.026 31 K CA -0.035 55.813 56.287 -0.731 0.000 1.153 31 K CB 0.069 32.120 32.500 -0.749 0.000 0.863 31 K HN 0.370 nan 8.250 nan 0.000 0.502 32 N N 2.031 120.491 118.700 -0.401 0.000 2.036 32 N HA -0.218 4.588 4.740 0.110 0.000 0.195 32 N C 1.857 177.270 175.510 -0.161 0.000 1.037 32 N CA 1.698 54.631 53.050 -0.196 0.000 0.855 32 N CB -0.166 38.237 38.487 -0.139 0.000 1.033 32 N HN 0.234 nan 8.380 nan 0.000 0.423 33 A N 1.312 124.042 122.820 -0.151 0.000 1.883 33 A HA -0.063 4.323 4.320 0.110 0.000 0.217 33 A C 2.463 180.115 177.584 0.113 0.000 1.186 33 A CA 2.301 54.326 52.037 -0.021 0.000 0.624 33 A CB -0.954 18.075 19.000 0.048 0.000 0.822 33 A HN 0.368 nan 8.150 nan 0.000 0.444 34 A N -0.203 122.623 122.820 0.010 0.000 1.877 34 A HA -0.099 4.287 4.320 0.110 0.000 0.216 34 A C 2.156 179.741 177.584 0.001 0.000 1.186 34 A CA 1.583 53.625 52.037 0.009 0.000 0.620 34 A CB -0.655 18.312 19.000 -0.055 0.000 0.822 34 A HN 0.506 nan 8.150 nan 0.000 0.443 35 I N -0.301 120.224 120.570 -0.075 0.000 2.163 35 I HA -0.280 3.956 4.170 0.110 0.000 0.243 35 I C 2.299 178.469 176.117 0.088 0.000 1.085 35 I CA 1.486 62.720 61.300 -0.110 0.000 1.347 35 I CB -0.327 37.455 38.000 -0.364 0.000 1.044 35 I HN 0.319 nan 8.210 nan 0.000 0.408 36 I N 0.109 120.782 120.570 0.172 0.000 2.315 36 I HA -0.297 3.939 4.170 0.110 0.000 0.248 36 I C 2.579 178.904 176.117 0.347 0.000 1.117 36 I CA 1.341 62.859 61.300 0.363 0.000 1.404 36 I CB -0.409 37.738 38.000 0.245 0.000 1.071 36 I HN 0.310 nan 8.210 nan 0.000 0.419 37 Q N 0.626 120.597 119.800 0.284 0.000 2.050 37 Q HA -0.181 4.225 4.340 0.110 0.000 0.202 37 Q C 2.476 178.531 176.000 0.092 0.000 0.980 37 Q CA 1.905 57.812 55.803 0.172 0.000 0.840 37 Q CB -0.259 28.552 28.738 0.121 0.000 0.898 37 Q HN 0.584 nan 8.270 nan 0.000 0.424 38 A N 0.907 123.766 122.820 0.065 0.000 1.930 38 A HA -0.138 4.248 4.320 0.110 0.000 0.215 38 A C 1.348 178.927 177.584 -0.008 0.000 1.176 38 A CA 1.516 53.565 52.037 0.020 0.000 0.632 38 A CB 0.012 19.014 19.000 0.004 0.000 0.819 38 A HN 0.229 nan 8.150 nan 0.000 0.445 39 D N -2.125 118.244 120.400 -0.050 0.000 2.392 39 D HA 0.250 4.956 4.640 0.110 0.000 0.206 39 D C -0.416 175.599 176.300 -0.475 0.000 1.046 39 D CA 0.286 54.137 54.000 -0.248 0.000 0.865 39 D CB 0.280 40.871 40.800 -0.348 0.000 0.969 39 D HN 0.361 nan 8.370 nan 0.000 0.509 40 F N -0.463 119.579 119.950 0.154 0.000 2.598 40 F HA 0.567 5.166 4.527 0.120 0.000 0.327 40 F C 1.394 177.294 175.800 0.167 0.000 1.057 40 F CA -1.012 57.105 58.000 0.194 0.000 0.957 40 F CB 2.131 41.258 39.000 0.211 0.000 1.278 40 F HN -0.220 nan 8.300 nan 0.000 0.484 41 G N 0.045 109.088 108.800 0.404 0.000 3.695 41 G HA2 0.253 4.279 3.960 0.110 0.000 0.277 41 G HA3 0.253 4.279 3.960 0.110 0.000 0.277 41 G C -0.692 174.317 174.900 0.182 0.000 1.001 41 G CA 0.051 45.302 45.100 0.252 0.000 0.837 41 G HN 0.367 nan 8.290 nan 0.000 0.492 42 Q N 0.634 120.542 119.800 0.179 0.000 2.426 42 Q HA 0.482 4.888 4.340 0.110 0.000 0.278 42 Q C -1.866 174.113 176.000 -0.035 0.000 1.007 42 Q CA -0.579 55.202 55.803 -0.037 0.000 0.850 42 Q CB 2.623 31.152 28.738 -0.349 0.000 1.427 42 Q HN 0.385 nan 8.270 nan 0.000 0.391 43 V N -0.405 119.449 119.914 -0.101 0.000 2.876 43 V HA 0.893 5.079 4.120 0.110 0.000 0.312 43 V C -0.724 175.261 176.094 -0.181 0.000 1.085 43 V CA -0.489 61.742 62.300 -0.115 0.000 0.945 43 V CB 2.065 33.861 31.823 -0.044 0.000 1.017 43 V HN 0.726 nan 8.190 nan 0.000 0.428 44 T N 4.859 119.292 114.554 -0.201 0.000 2.841 44 T HA 0.558 4.974 4.350 0.110 0.000 0.285 44 T C -2.970 171.602 174.700 -0.213 0.000 0.991 44 T CA -1.096 60.888 62.100 -0.193 0.000 0.966 44 T CB 2.039 70.828 68.868 -0.131 0.000 0.962 44 T HN 0.793 nan 8.240 nan 0.000 0.438 45 P HA 0.149 nan 4.420 nan 0.000 0.271 45 P C 0.580 177.848 177.300 -0.054 0.000 1.233 45 P CA 0.062 63.109 63.100 -0.088 0.000 0.764 45 P CB 1.213 32.899 31.700 -0.023 0.000 0.825 46 E N 3.275 123.377 120.200 -0.164 0.000 2.077 46 E HA -0.179 4.237 4.350 0.110 0.000 0.193 46 E C 0.870 177.541 176.600 0.119 0.000 0.989 46 E CA 1.205 57.502 56.400 -0.171 0.000 0.800 46 E CB 0.249 29.794 29.700 -0.258 0.000 0.746 46 E HN 0.456 nan 8.360 nan 0.000 0.452 47 N N -1.763 117.001 118.700 0.106 0.000 2.066 47 N HA -0.046 4.760 4.740 0.110 0.000 0.232 47 N C 1.388 176.995 175.510 0.162 0.000 1.316 47 N CA 0.731 53.883 53.050 0.170 0.000 0.847 47 N CB 0.436 39.002 38.487 0.133 0.000 1.165 47 N HN 0.020 nan 8.380 nan 0.000 0.471 48 S N 0.396 116.167 115.700 0.118 0.000 2.493 48 S HA 0.002 4.538 4.470 0.110 0.000 0.243 48 S C 1.513 176.226 174.600 0.188 0.000 0.991 48 S CA 0.855 59.134 58.200 0.132 0.000 0.957 48 S CB -0.190 63.069 63.200 0.099 0.000 0.756 48 S HN 0.222 nan 8.310 nan 0.000 0.521 49 M N 0.131 119.857 119.600 0.209 0.000 2.346 49 M HA 0.301 4.847 4.480 0.110 0.000 0.280 49 M C 0.013 176.500 176.300 0.311 0.000 1.075 49 M CA -0.110 55.358 55.300 0.280 0.000 0.989 49 M CB 0.482 33.245 32.600 0.271 0.000 1.447 49 M HN 0.130 nan 8.290 nan 0.000 0.511 50 K N 0.016 120.587 120.400 0.286 0.000 2.138 50 K HA -0.015 4.371 4.320 0.110 0.000 0.251 50 K C 0.644 177.477 176.600 0.388 0.000 1.015 50 K CA -0.465 56.019 56.287 0.329 0.000 0.917 50 K CB 0.995 33.693 32.500 0.329 0.000 1.021 50 K HN 0.172 nan 8.250 nan 0.000 0.485 51 W N 3.131 124.546 121.300 0.192 0.000 2.335 51 W HA -0.220 4.503 4.660 0.106 0.000 0.311 51 W C 1.376 177.940 176.519 0.075 0.000 1.213 51 W CA 2.423 59.817 57.345 0.083 0.000 1.274 51 W CB -0.462 28.888 29.460 -0.184 0.000 1.148 51 W HN 0.821 nan 8.180 nan 0.000 0.498 52 D N -0.239 120.362 120.400 0.336 0.000 2.182 52 D HA -0.170 4.537 4.640 0.110 0.000 0.201 52 D C 1.937 178.358 176.300 0.201 0.000 0.986 52 D CA 1.894 56.018 54.000 0.206 0.000 0.847 52 D CB -1.142 39.709 40.800 0.086 0.000 0.942 52 D HN 0.104 nan 8.370 nan 0.000 0.467 53 A N 0.364 123.307 122.820 0.206 0.000 1.935 53 A HA -0.008 4.378 4.320 0.110 0.000 0.214 53 A C 2.342 180.011 177.584 0.141 0.000 1.178 53 A CA 1.956 54.089 52.037 0.159 0.000 0.640 53 A CB -0.750 18.346 19.000 0.160 0.000 0.825 53 A HN 0.435 nan 8.150 nan 0.000 0.447 54 T N -3.331 111.334 114.554 0.185 0.000 3.009 54 T HA 0.133 4.550 4.350 0.110 0.000 0.258 54 T C 0.773 175.471 174.700 -0.003 0.000 1.063 54 T CA 1.035 63.194 62.100 0.098 0.000 1.139 54 T CB 0.055 69.036 68.868 0.188 0.000 0.890 54 T HN 0.408 nan 8.240 nan 0.000 0.471 55 E N 1.869 122.129 120.200 0.099 0.000 3.935 55 E HA 0.230 4.646 4.350 0.110 0.000 0.226 55 E C -2.059 174.747 176.600 0.344 0.000 1.220 55 E CA -1.957 54.406 56.400 -0.063 0.000 1.226 55 E CB 1.357 30.954 29.700 -0.171 0.000 1.237 55 E HN 0.185 nan 8.360 nan 0.000 0.417 56 P HA -0.097 nan 4.420 nan 0.000 0.219 56 P C 0.395 177.873 177.300 0.297 0.000 1.146 56 P CA 0.717 63.977 63.100 0.266 0.000 0.808 56 P CB 0.445 32.216 31.700 0.119 0.000 0.779 57 S N -0.887 114.825 115.700 0.021 0.000 2.538 57 S HA 0.202 4.738 4.470 0.110 0.000 0.288 57 S C -0.624 173.572 174.600 -0.672 0.000 1.108 57 S CA -0.681 57.302 58.200 -0.363 0.000 0.971 57 S CB 1.081 64.136 63.200 -0.241 0.000 1.041 57 S HN -0.034 nan 8.310 nan 0.000 0.483 58 Q N 2.357 121.278 119.800 -1.466 0.000 2.262 58 Q HA 0.251 4.657 4.340 0.110 0.000 0.298 58 Q C 1.232 176.897 176.000 -0.558 0.000 1.083 58 Q CA 1.575 56.584 55.803 -1.324 0.000 0.962 58 Q CB -0.226 27.639 28.738 -1.455 0.000 1.104 58 Q HN 1.248 nan 8.270 nan 0.000 0.376 59 G N 4.009 112.577 108.800 -0.386 0.000 2.184 59 G HA2 -0.283 3.743 3.960 0.110 0.000 0.264 59 G HA3 -0.283 3.743 3.960 0.110 0.000 0.264 59 G C -0.083 174.759 174.900 -0.097 0.000 0.975 59 G CA 0.244 45.267 45.100 -0.129 0.000 0.642 59 G HN 0.740 nan 8.290 nan 0.000 0.536 60 N N 0.587 119.127 118.700 -0.268 0.000 2.936 60 N HA 0.437 5.243 4.740 0.110 0.000 0.243 60 N C -0.545 174.843 175.510 -0.203 0.000 1.149 60 N CA -0.235 52.731 53.050 -0.140 0.000 0.914 60 N CB 0.268 38.670 38.487 -0.141 0.000 1.179 60 N HN 0.148 nan 8.380 nan 0.000 0.502 61 F N 0.977 120.853 119.950 -0.123 0.000 2.410 61 F HA 0.182 4.774 4.527 0.108 0.000 0.334 61 F C 1.135 176.719 175.800 -0.360 0.000 1.134 61 F CA -0.397 57.408 58.000 -0.324 0.000 1.227 61 F CB 0.605 39.259 39.000 -0.577 0.000 1.194 61 F HN 0.255 nan 8.300 nan 0.000 0.571 62 N N 1.870 120.403 118.700 -0.279 0.000 2.504 62 N HA 0.287 5.093 4.740 0.110 0.000 0.280 62 N C -0.901 174.489 175.510 -0.201 0.000 1.052 62 N CA -0.475 52.488 53.050 -0.144 0.000 0.887 62 N CB 0.343 38.812 38.487 -0.029 0.000 1.323 62 N HN 0.357 nan 8.380 nan 0.000 0.509 63 F N 1.712 121.772 119.950 0.183 0.000 2.682 63 F HA 0.419 5.011 4.527 0.108 0.000 0.308 63 F C 1.946 177.858 175.800 0.188 0.000 1.093 63 F CA -0.095 58.027 58.000 0.203 0.000 1.244 63 F CB -0.064 39.040 39.000 0.174 0.000 1.052 63 F HN 0.602 nan 8.300 nan 0.000 0.573 64 A N 0.878 123.869 122.820 0.285 0.000 1.869 64 A HA -0.190 4.196 4.320 0.110 0.000 0.218 64 A C 2.597 180.314 177.584 0.223 0.000 1.203 64 A CA 2.383 54.553 52.037 0.222 0.000 0.638 64 A CB -1.407 17.680 19.000 0.145 0.000 0.831 64 A HN 0.416 nan 8.150 nan 0.000 0.450 65 G N -1.119 107.791 108.800 0.182 0.000 2.402 65 G HA2 0.054 4.080 3.960 0.110 0.000 0.216 65 G HA3 0.054 4.080 3.960 0.110 0.000 0.216 65 G C 1.757 176.775 174.900 0.198 0.000 1.162 65 G CA 1.481 46.672 45.100 0.151 0.000 0.777 65 G HN 0.897 nan 8.290 nan 0.000 0.539 66 A N 1.013 123.979 122.820 0.244 0.000 1.933 66 A HA -0.040 4.346 4.320 0.110 0.000 0.218 66 A C 2.083 179.777 177.584 0.183 0.000 1.175 66 A CA 2.090 54.254 52.037 0.211 0.000 0.628 66 A CB -0.368 18.853 19.000 0.368 0.000 0.814 66 A HN 0.270 nan 8.150 nan 0.000 0.444 67 D N -1.766 118.827 120.400 0.322 0.000 2.144 67 D HA -0.136 4.570 4.640 0.110 0.000 0.200 67 D C 1.638 178.058 176.300 0.200 0.000 0.978 67 D CA 1.336 55.508 54.000 0.287 0.000 0.833 67 D CB -0.436 40.529 40.800 0.275 0.000 0.961 67 D HN 0.619 nan 8.370 nan 0.000 0.470 68 Y N 0.978 121.345 120.300 0.112 0.000 2.128 68 Y HA -0.224 4.390 4.550 0.107 0.000 0.284 68 Y C 2.204 178.165 175.900 0.101 0.000 1.154 68 Y CA 1.218 59.374 58.100 0.094 0.000 1.149 68 Y CB -0.306 38.189 38.460 0.058 0.000 0.976 68 Y HN -0.064 nan 8.280 nan 0.000 0.505 69 L N -0.627 120.739 121.223 0.238 0.000 2.017 69 L HA -0.164 4.243 4.340 0.110 0.000 0.208 69 L C 2.295 179.203 176.870 0.064 0.000 1.073 69 L CA 1.668 56.588 54.840 0.134 0.000 0.745 69 L CB -0.935 41.151 42.059 0.046 0.000 0.894 69 L HN 0.165 nan 8.230 nan 0.000 0.432 70 V N 0.366 120.259 119.914 -0.035 0.000 2.287 70 V HA -0.303 3.883 4.120 0.110 0.000 0.248 70 V C 2.379 178.462 176.094 -0.019 0.000 1.053 70 V CA 1.990 64.236 62.300 -0.090 0.000 1.027 70 V CB -0.950 30.747 31.823 -0.211 0.000 0.646 70 V HN 0.523 nan 8.190 nan 0.000 0.447 71 N N -1.147 117.552 118.700 -0.003 0.000 2.142 71 N HA -0.204 4.602 4.740 0.110 0.000 0.186 71 N C 1.453 176.918 175.510 -0.074 0.000 1.023 71 N CA 1.666 54.693 53.050 -0.038 0.000 0.852 71 N CB -0.497 37.959 38.487 -0.050 0.000 0.998 71 N HN 0.709 nan 8.380 nan 0.000 0.424 72 W N 2.028 123.172 121.300 -0.260 0.000 2.358 72 W HA -0.086 4.638 4.660 0.107 0.000 0.303 72 W C 2.355 178.788 176.519 -0.144 0.000 1.208 72 W CA 2.313 59.506 57.345 -0.253 0.000 1.274 72 W CB -0.349 28.922 29.460 -0.316 0.000 1.138 72 W HN 0.087 nan 8.180 nan 0.000 0.515 73 A N -0.068 122.827 122.820 0.123 0.000 1.877 73 A HA -0.271 4.115 4.320 0.110 0.000 0.216 73 A C 1.969 179.459 177.584 -0.157 0.000 1.186 73 A CA 1.887 53.927 52.037 0.006 0.000 0.620 73 A CB -1.003 18.035 19.000 0.064 0.000 0.822 73 A HN 0.478 nan 8.150 nan 0.000 0.443 74 Q N -0.737 118.989 119.800 -0.123 0.000 2.061 74 Q HA -0.245 4.161 4.340 0.110 0.000 0.204 74 Q C 2.342 178.237 176.000 -0.175 0.000 0.984 74 Q CA 1.864 57.594 55.803 -0.121 0.000 0.846 74 Q CB -0.269 28.422 28.738 -0.079 0.000 0.902 74 Q HN 0.777 nan 8.270 nan 0.000 0.421 75 Q N 0.047 119.708 119.800 -0.231 0.000 2.135 75 Q HA -0.109 4.297 4.340 0.110 0.000 0.204 75 Q C 1.187 176.985 176.000 -0.337 0.000 0.981 75 Q CA 0.872 56.515 55.803 -0.267 0.000 0.856 75 Q CB 0.043 28.594 28.738 -0.312 0.000 0.902 75 Q HN 0.355 nan 8.270 nan 0.000 0.425 76 N N -0.979 117.423 118.700 -0.496 0.000 2.268 76 N HA 0.060 4.866 4.740 0.110 0.000 0.204 76 N C 0.341 175.671 175.510 -0.300 0.000 1.124 76 N CA 0.746 53.489 53.050 -0.513 0.000 0.838 76 N CB 1.320 39.204 38.487 -1.006 0.000 0.994 76 N HN 0.314 nan 8.380 nan 0.000 0.489 77 G N 1.578 110.250 108.800 -0.213 0.000 2.198 77 G HA2 -0.254 3.772 3.960 0.110 0.000 0.260 77 G HA3 -0.254 3.772 3.960 0.110 0.000 0.260 77 G C -0.161 174.695 174.900 -0.074 0.000 1.025 77 G CA 0.291 45.321 45.100 -0.118 0.000 0.769 77 G HN 0.121 nan 8.290 nan 0.000 0.507 78 K N -0.019 120.331 120.400 -0.083 0.000 2.159 78 K HA 0.606 4.992 4.320 0.110 0.000 0.266 78 K C 0.981 177.557 176.600 -0.040 0.000 0.975 78 K CA -0.801 55.478 56.287 -0.014 0.000 0.865 78 K CB 1.680 34.216 32.500 0.060 0.000 1.087 78 K HN 0.248 nan 8.250 nan 0.000 0.446 79 L N 2.524 123.714 121.223 -0.056 0.000 2.464 79 L HA 0.355 4.761 4.340 0.110 0.000 0.264 79 L C 0.379 177.143 176.870 -0.177 0.000 1.199 79 L CA -0.335 54.434 54.840 -0.120 0.000 0.818 79 L CB 0.178 42.140 42.059 -0.161 0.000 1.102 79 L HN 0.402 nan 8.230 nan 0.000 0.473 80 I N 1.260 121.700 120.570 -0.215 0.000 2.545 80 I HA 0.414 4.650 4.170 0.110 0.000 0.292 80 I C -0.398 175.506 176.117 -0.355 0.000 1.040 80 I CA -0.539 60.601 61.300 -0.267 0.000 1.068 80 I CB 1.862 39.704 38.000 -0.264 0.000 1.251 80 I HN 0.475 nan 8.210 nan 0.000 0.424 81 R N 3.540 123.815 120.500 -0.376 0.000 2.343 81 R HA 0.500 4.906 4.340 0.110 0.000 0.320 81 R C -0.020 175.991 176.300 -0.482 0.000 0.956 81 R CA -0.709 55.147 56.100 -0.406 0.000 0.836 81 R CB 1.903 32.005 30.300 -0.330 0.000 1.151 81 R HN 0.851 nan 8.270 nan 0.000 0.450 82 G N 1.534 109.832 108.800 -0.837 0.000 2.406 82 G HA2 0.157 4.183 3.960 0.110 0.000 0.251 82 G HA3 0.157 4.183 3.960 0.110 0.000 0.251 82 G C -0.868 173.897 174.900 -0.225 0.000 1.271 82 G CA 0.152 44.532 45.100 -1.201 0.000 0.859 82 G HN 0.671 nan 8.290 nan 0.000 0.540 83 H N -0.257 118.765 119.070 -0.079 0.000 3.083 83 H HA 0.579 5.217 4.556 0.137 0.000 0.339 83 H C -0.869 174.578 175.328 0.198 0.000 1.020 83 H CA -0.295 55.810 56.048 0.095 0.000 1.360 83 H CB 2.112 31.901 29.762 0.044 0.000 1.811 83 H HN 0.670 nan 8.280 nan 0.000 0.493 84 T N 4.711 119.196 114.554 -0.114 0.000 2.900 84 T HA 0.316 4.732 4.350 0.110 0.000 0.303 84 T C 0.552 175.324 174.700 0.120 0.000 1.142 84 T CA -0.658 61.370 62.100 -0.120 0.000 1.007 84 T CB 1.179 69.686 68.868 -0.601 0.000 1.156 84 T HN 0.552 nan 8.240 nan 0.000 0.490 85 L N 2.448 123.744 121.223 0.122 0.000 2.071 85 L HA 0.328 4.734 4.340 0.110 0.000 0.201 85 L C 0.473 177.433 176.870 0.151 0.000 1.076 85 L CA 0.546 55.444 54.840 0.098 0.000 0.755 85 L CB -0.033 41.974 42.059 -0.088 0.000 0.915 85 L HN 0.369 nan 8.230 nan 0.000 0.445 86 V N -0.557 119.393 119.914 0.060 0.000 2.357 86 V HA 0.301 4.487 4.120 0.110 0.000 0.284 86 V C -1.142 175.076 176.094 0.206 0.000 1.018 86 V CA -0.449 61.854 62.300 0.005 0.000 0.841 86 V CB 1.318 33.002 31.823 -0.233 0.000 0.991 86 V HN 0.284 nan 8.190 nan 0.000 0.437 87 W N 5.427 126.772 121.300 0.075 0.000 3.363 87 W HA 0.459 5.194 4.660 0.125 0.000 0.306 87 W C 0.776 177.405 176.519 0.184 0.000 1.253 87 W CA -0.970 56.455 57.345 0.133 0.000 1.195 87 W CB 1.309 30.788 29.460 0.032 0.000 1.366 87 W HN 0.732 nan 8.180 nan 0.000 0.551 88 H N 0.516 119.588 119.070 0.004 0.000 2.535 88 H HA 0.298 4.919 4.556 0.109 0.000 0.273 88 H C 0.094 175.102 175.328 -0.533 0.000 0.983 88 H CA 0.589 56.512 56.048 -0.209 0.000 1.238 88 H CB -0.110 29.579 29.762 -0.122 0.000 1.412 88 H HN 0.065 nan 8.280 nan 0.000 0.562 89 S N 0.680 115.418 115.700 -1.604 0.000 2.687 89 S HA 0.143 4.679 4.470 0.110 0.000 0.283 89 S C 0.233 174.269 174.600 -0.941 0.000 1.170 89 S CA -0.691 56.669 58.200 -1.400 0.000 1.008 89 S CB 1.603 63.611 63.200 -1.987 0.000 1.026 89 S HN 0.419 nan 8.310 nan 0.000 0.541 90 Q N -0.475 118.989 119.800 -0.560 0.000 2.434 90 Q HA -0.224 4.182 4.340 0.110 0.000 0.299 90 Q C -1.115 174.774 176.000 -0.186 0.000 1.286 90 Q CA 0.203 55.856 55.803 -0.249 0.000 0.872 90 Q CB -1.312 27.382 28.738 -0.072 0.000 1.193 90 Q HN 0.398 nan 8.270 nan 0.000 0.466 91 L N 0.351 121.379 121.223 -0.325 0.000 2.287 91 L HA 0.511 4.917 4.340 0.110 0.000 0.287 91 L C -2.247 174.324 176.870 -0.499 0.000 1.022 91 L CA -1.915 52.643 54.840 -0.471 0.000 0.814 91 L CB 1.176 42.911 42.059 -0.540 0.000 1.217 91 L HN -0.192 nan 8.230 nan 0.000 0.420 92 P HA 0.111 nan 4.420 nan 0.000 0.267 92 P C 0.467 177.432 177.300 -0.557 0.000 1.200 92 P CA 0.075 62.892 63.100 -0.472 0.000 0.772 92 P CB 0.590 31.997 31.700 -0.488 0.000 0.855 93 S N 2.080 117.612 115.700 -0.280 0.000 2.442 93 S HA -0.146 4.390 4.470 0.110 0.000 0.236 93 S C 1.648 176.136 174.600 -0.188 0.000 1.007 93 S CA 0.469 58.535 58.200 -0.223 0.000 0.965 93 S CB -1.067 62.072 63.200 -0.103 0.000 0.773 93 S HN 0.720 nan 8.310 nan 0.000 0.504 94 W N 1.823 123.029 121.300 -0.156 0.000 2.425 94 W HA 0.038 4.764 4.660 0.112 0.000 0.277 94 W C 1.233 177.646 176.519 -0.176 0.000 1.231 94 W CA 0.655 57.921 57.345 -0.132 0.000 1.248 94 W CB -0.906 28.501 29.460 -0.088 0.000 1.117 94 W HN 0.183 nan 8.180 nan 0.000 0.568 95 V N 2.627 121.981 119.914 -0.934 0.000 2.302 95 V HA -0.275 3.912 4.120 0.110 0.000 0.243 95 V C 2.928 178.642 176.094 -0.634 0.000 1.036 95 V CA 2.699 64.406 62.300 -0.989 0.000 1.020 95 V CB -1.211 29.675 31.823 -1.561 0.000 0.657 95 V HN 0.270 nan 8.190 nan 0.000 0.453 96 S N 1.558 116.897 115.700 -0.602 0.000 2.440 96 S HA -0.167 4.370 4.470 0.110 0.000 0.238 96 S C 1.860 176.275 174.600 -0.308 0.000 1.010 96 S CA 1.434 59.355 58.200 -0.464 0.000 0.972 96 S CB -0.623 62.339 63.200 -0.396 0.000 0.774 96 S HN 0.727 nan 8.310 nan 0.000 0.501 97 S N 0.717 116.280 115.700 -0.228 0.000 2.558 97 S HA 0.323 4.860 4.470 0.110 0.000 0.217 97 S C 0.520 175.054 174.600 -0.111 0.000 0.975 97 S CA -0.548 57.569 58.200 -0.139 0.000 0.912 97 S CB -0.687 62.465 63.200 -0.080 0.000 0.776 97 S HN 0.524 nan 8.310 nan 0.000 0.526 98 I N 3.353 123.843 120.570 -0.133 0.000 2.471 98 I HA 0.110 4.346 4.170 0.110 0.000 0.286 98 I C 1.256 177.308 176.117 -0.110 0.000 1.079 98 I CA -0.041 61.208 61.300 -0.087 0.000 1.398 98 I CB 1.143 39.103 38.000 -0.066 0.000 1.403 98 I HN 0.308 nan 8.210 nan 0.000 0.530 99 T N -0.653 113.860 114.554 -0.070 0.000 3.040 99 T HA 0.132 4.548 4.350 0.110 0.000 0.266 99 T C 0.046 174.722 174.700 -0.041 0.000 1.005 99 T CA -0.488 61.571 62.100 -0.068 0.000 0.906 99 T CB -0.191 68.643 68.868 -0.058 0.000 1.082 99 T HN 0.512 nan 8.240 nan 0.000 0.531 100 D N 1.275 121.661 120.400 -0.024 0.000 2.232 100 D HA 0.323 5.029 4.640 0.110 0.000 0.242 100 D C 1.208 177.513 176.300 0.008 0.000 1.093 100 D CA -0.579 53.419 54.000 -0.003 0.000 0.845 100 D CB 1.566 42.372 40.800 0.010 0.000 1.124 100 D HN 0.028 nan 8.370 nan 0.000 0.467 101 K N 2.959 123.368 120.400 0.015 0.000 2.009 101 K HA -0.220 4.166 4.320 0.110 0.000 0.210 101 K C 1.269 177.900 176.600 0.052 0.000 1.049 101 K CA 1.324 57.630 56.287 0.032 0.000 0.929 101 K CB 0.064 32.585 32.500 0.035 0.000 0.714 101 K HN 0.435 nan 8.250 nan 0.000 0.440 102 N N 0.092 118.821 118.700 0.049 0.000 2.043 102 N HA -0.137 4.669 4.740 0.110 0.000 0.193 102 N C 1.807 177.361 175.510 0.073 0.000 1.037 102 N CA 1.966 55.051 53.050 0.059 0.000 0.851 102 N CB -0.843 37.673 38.487 0.048 0.000 1.027 102 N HN 0.265 nan 8.380 nan 0.000 0.422 103 T N 2.057 116.651 114.554 0.067 0.000 2.652 103 T HA -0.133 4.283 4.350 0.110 0.000 0.267 103 T C 2.008 176.779 174.700 0.117 0.000 1.039 103 T CA 0.816 62.968 62.100 0.086 0.000 1.153 103 T CB -0.470 68.440 68.868 0.070 0.000 0.863 103 T HN 0.061 nan 8.240 nan 0.000 0.428 104 L N 0.947 122.224 121.223 0.091 0.000 2.046 104 L HA -0.068 4.338 4.340 0.110 0.000 0.208 104 L C 2.568 179.551 176.870 0.188 0.000 1.077 104 L CA 1.806 56.714 54.840 0.113 0.000 0.747 104 L CB -1.248 40.827 42.059 0.027 0.000 0.896 104 L HN 0.228 nan 8.230 nan 0.000 0.432 105 T N -0.069 114.577 114.554 0.153 0.000 2.684 105 T HA -0.163 4.253 4.350 0.110 0.000 0.267 105 T C 1.698 176.496 174.700 0.164 0.000 1.036 105 T CA 1.691 63.887 62.100 0.159 0.000 1.148 105 T CB -0.332 68.606 68.868 0.118 0.000 0.863 105 T HN 0.344 nan 8.240 nan 0.000 0.436 106 N N 0.760 119.549 118.700 0.148 0.000 2.166 106 N HA -0.037 4.769 4.740 0.110 0.000 0.186 106 N C 1.930 177.563 175.510 0.205 0.000 1.019 106 N CA 0.557 53.695 53.050 0.146 0.000 0.856 106 N CB -0.799 37.761 38.487 0.121 0.000 0.993 106 N HN 0.180 nan 8.380 nan 0.000 0.426 107 V N 1.480 121.555 119.914 0.267 0.000 2.343 107 V HA -0.190 3.996 4.120 0.110 0.000 0.247 107 V C 2.367 178.736 176.094 0.459 0.000 1.051 107 V CA 1.381 63.921 62.300 0.400 0.000 1.036 107 V CB -0.405 31.699 31.823 0.469 0.000 0.654 107 V HN 0.331 nan 8.190 nan 0.000 0.451 108 M N -0.511 119.347 119.600 0.430 0.000 2.086 108 M HA -0.223 4.323 4.480 0.110 0.000 0.261 108 M C 2.312 178.730 176.300 0.198 0.000 1.067 108 M CA 1.958 57.501 55.300 0.404 0.000 1.116 108 M CB -0.218 32.579 32.600 0.328 0.000 1.348 108 M HN 0.195 nan 8.290 nan 0.000 0.407 109 K N -0.112 120.378 120.400 0.150 0.000 2.097 109 K HA -0.194 4.192 4.320 0.110 0.000 0.206 109 K C 1.715 178.349 176.600 0.056 0.000 1.049 109 K CA 1.758 58.087 56.287 0.069 0.000 0.933 109 K CB -0.388 32.150 32.500 0.062 0.000 0.717 109 K HN 0.382 nan 8.250 nan 0.000 0.442 110 N N 0.616 119.392 118.700 0.125 0.000 2.188 110 N HA -0.183 4.623 4.740 0.110 0.000 0.184 110 N C 1.756 177.340 175.510 0.124 0.000 1.018 110 N CA 1.357 54.484 53.050 0.127 0.000 0.858 110 N CB -0.070 38.542 38.487 0.208 0.000 0.989 110 N HN 0.234 nan 8.380 nan 0.000 0.426 111 H N -0.193 118.908 119.070 0.051 0.000 2.321 111 H HA 0.066 4.687 4.556 0.108 0.000 0.300 111 H C 1.923 177.129 175.328 -0.204 0.000 1.087 111 H CA 2.011 57.996 56.048 -0.106 0.000 1.319 111 H CB -0.192 29.133 29.762 -0.729 0.000 1.379 111 H HN 0.238 nan 8.280 nan 0.000 0.501 112 I N -0.486 119.987 120.570 -0.162 0.000 2.142 112 I HA -0.288 3.948 4.170 0.110 0.000 0.240 112 I C 2.277 178.202 176.117 -0.320 0.000 1.078 112 I CA 1.774 62.908 61.300 -0.276 0.000 1.343 112 I CB -0.470 37.403 38.000 -0.212 0.000 1.046 112 I HN 0.327 nan 8.210 nan 0.000 0.405 113 T N -0.029 114.397 114.554 -0.213 0.000 2.720 113 T HA -0.174 4.242 4.350 0.110 0.000 0.268 113 T C 1.889 176.440 174.700 -0.249 0.000 1.037 113 T CA 2.049 64.029 62.100 -0.200 0.000 1.144 113 T CB -0.395 68.400 68.868 -0.121 0.000 0.864 113 T HN 0.377 nan 8.240 nan 0.000 0.444 114 T N 2.112 116.494 114.554 -0.287 0.000 2.708 114 T HA -0.009 4.408 4.350 0.110 0.000 0.266 114 T C 1.927 176.394 174.700 -0.388 0.000 1.037 114 T CA 0.858 62.716 62.100 -0.404 0.000 1.146 114 T CB -0.430 68.010 68.868 -0.714 0.000 0.865 114 T HN 0.083 nan 8.240 nan 0.000 0.435 115 L N 0.523 121.535 121.223 -0.352 0.000 2.017 115 L HA 0.031 4.437 4.340 0.110 0.000 0.208 115 L C 2.600 179.381 176.870 -0.148 0.000 1.073 115 L CA 1.678 56.422 54.840 -0.159 0.000 0.745 115 L CB -0.613 41.338 42.059 -0.181 0.000 0.894 115 L HN 0.271 nan 8.230 nan 0.000 0.432 116 M N -1.297 118.086 119.600 -0.362 0.000 2.159 116 M HA -0.182 4.364 4.480 0.110 0.000 0.263 116 M C 2.248 178.490 176.300 -0.098 0.000 1.063 116 M CA 2.143 57.282 55.300 -0.270 0.000 1.110 116 M CB -0.754 31.553 32.600 -0.488 0.000 1.374 116 M HN 0.503 nan 8.290 nan 0.000 0.411 117 T N -1.620 112.821 114.554 -0.189 0.000 2.867 117 T HA -0.142 4.274 4.350 0.110 0.000 0.268 117 T C 1.799 176.353 174.700 -0.244 0.000 1.057 117 T CA 1.003 62.999 62.100 -0.173 0.000 1.136 117 T CB -0.454 68.305 68.868 -0.182 0.000 0.874 117 T HN 0.388 nan 8.240 nan 0.000 0.466 118 R N 0.136 120.382 120.500 -0.423 0.000 2.120 118 R HA -0.044 4.362 4.340 0.110 0.000 0.234 118 R C 0.904 176.787 176.300 -0.696 0.000 1.123 118 R CA 1.248 56.919 56.100 -0.715 0.000 0.975 118 R CB -0.201 29.340 30.300 -1.264 0.000 0.866 118 R HN 0.614 nan 8.270 nan 0.000 0.446 119 Y N 0.131 120.404 120.300 -0.045 0.000 2.636 119 Y HA 0.238 4.857 4.550 0.115 0.000 0.260 119 Y C -0.115 175.822 175.900 0.062 0.000 1.177 119 Y CA -0.705 57.411 58.100 0.027 0.000 1.209 119 Y CB 0.411 38.938 38.460 0.113 0.000 1.166 119 Y HN -0.141 nan 8.280 nan 0.000 0.531 120 K N 1.087 121.551 120.400 0.107 0.000 2.511 120 K HA 0.043 4.430 4.320 0.110 0.000 0.277 120 K C 1.295 177.946 176.600 0.085 0.000 1.025 120 K CA 1.496 57.837 56.287 0.090 0.000 1.112 120 K CB -0.137 32.370 32.500 0.011 0.000 0.859 120 K HN 0.640 nan 8.250 nan 0.000 0.485 121 G N 3.681 112.540 108.800 0.098 0.000 2.205 121 G HA2 -0.309 3.717 3.960 0.110 0.000 0.261 121 G HA3 -0.309 3.717 3.960 0.110 0.000 0.261 121 G C 0.622 175.558 174.900 0.060 0.000 0.980 121 G CA 0.690 45.831 45.100 0.068 0.000 0.632 121 G HN 0.714 nan 8.290 nan 0.000 0.533 122 K N -0.567 119.881 120.400 0.081 0.000 2.360 122 K HA 0.362 4.748 4.320 0.110 0.000 0.196 122 K C 0.460 177.054 176.600 -0.010 0.000 1.049 122 K CA -0.028 56.284 56.287 0.041 0.000 1.049 122 K CB 0.832 33.372 32.500 0.067 0.000 0.881 122 K HN 0.311 nan 8.250 nan 0.000 0.542 123 I N 1.775 122.351 120.570 0.010 0.000 2.321 123 I HA 0.190 4.426 4.170 0.110 0.000 0.291 123 I C 1.308 177.384 176.117 -0.068 0.000 0.998 123 I CA -0.106 61.120 61.300 -0.123 0.000 1.227 123 I CB 1.344 39.204 38.000 -0.234 0.000 1.368 123 I HN 0.093 nan 8.210 nan 0.000 0.466 124 R N 4.621 125.052 120.500 -0.114 0.000 2.066 124 R HA 0.116 4.522 4.340 0.110 0.000 0.232 124 R C 0.353 176.664 176.300 0.018 0.000 1.131 124 R CA 1.133 57.212 56.100 -0.036 0.000 0.955 124 R CB 0.448 30.707 30.300 -0.067 0.000 0.851 124 R HN 0.769 nan 8.270 nan 0.000 0.432 125 A N -0.882 121.890 122.820 -0.081 0.000 2.572 125 A HA 0.519 4.905 4.320 0.110 0.000 0.295 125 A C -2.149 175.374 177.584 -0.103 0.000 1.072 125 A CA -0.694 51.361 52.037 0.030 0.000 0.691 125 A CB 0.748 19.752 19.000 0.007 0.000 1.291 125 A HN 0.284 nan 8.150 nan 0.000 0.404 126 W N 0.692 122.044 121.300 0.086 0.000 2.702 126 W HA 0.476 5.206 4.660 0.116 0.000 0.331 126 W C -0.984 175.591 176.519 0.092 0.000 1.049 126 W CA -0.105 57.275 57.345 0.058 0.000 1.230 126 W CB 2.040 31.529 29.460 0.048 0.000 1.408 126 W HN 0.569 nan 8.180 nan 0.000 0.492 127 D N 2.953 123.554 120.400 0.336 0.000 2.422 127 D HA 0.099 4.805 4.640 0.110 0.000 0.227 127 D C 1.072 177.489 176.300 0.196 0.000 1.190 127 D CA 0.170 54.323 54.000 0.254 0.000 0.905 127 D CB 1.402 42.333 40.800 0.218 0.000 1.034 127 D HN 0.095 nan 8.370 nan 0.000 0.507 128 V N 2.013 121.988 119.914 0.103 0.000 2.270 128 V HA -0.106 4.080 4.120 0.110 0.000 0.245 128 V C 1.084 177.047 176.094 -0.218 0.000 1.043 128 V CA 1.008 63.187 62.300 -0.202 0.000 1.014 128 V CB 0.097 31.489 31.823 -0.718 0.000 0.645 128 V HN 0.270 nan 8.190 nan 0.000 0.447 129 V N 0.903 120.734 119.914 -0.138 0.000 2.495 129 V HA 0.487 4.673 4.120 0.110 0.000 0.298 129 V C -0.707 175.451 176.094 0.107 0.000 1.031 129 V CA -0.656 61.640 62.300 -0.008 0.000 0.871 129 V CB 1.682 33.508 31.823 0.006 0.000 0.988 129 V HN 0.467 nan 8.190 nan 0.000 0.432 130 N N 2.278 121.041 118.700 0.105 0.000 2.284 130 N HA 0.364 5.170 4.740 0.110 0.000 0.300 130 N C -0.226 175.440 175.510 0.259 0.000 1.047 130 N CA -0.508 52.554 53.050 0.020 0.000 0.821 130 N CB 1.330 39.534 38.487 -0.472 0.000 1.337 130 N HN 0.739 nan 8.380 nan 0.000 0.482 131 E N 1.041 121.417 120.200 0.294 0.000 2.228 131 E HA -0.263 4.153 4.350 0.110 0.000 0.213 131 E C -0.126 176.735 176.600 0.434 0.000 1.282 131 E CA 0.561 57.228 56.400 0.445 0.000 0.707 131 E CB -1.413 28.723 29.700 0.727 0.000 1.150 131 E HN 0.579 nan 8.360 nan 0.000 0.362 132 A N -0.113 122.921 122.820 0.357 0.000 2.208 132 A HA 0.194 4.580 4.320 0.110 0.000 0.209 132 A C 0.326 177.893 177.584 -0.028 0.000 1.161 132 A CA 0.384 52.541 52.037 0.200 0.000 0.782 132 A CB 0.192 19.264 19.000 0.120 0.000 0.816 132 A HN 0.253 nan 8.150 nan 0.000 0.477 133 F N 0.251 120.289 119.950 0.146 0.000 2.450 133 F HA 0.387 4.980 4.527 0.109 0.000 0.332 133 F C 0.448 176.275 175.800 0.044 0.000 1.093 133 F CA -1.009 57.045 58.000 0.091 0.000 1.003 133 F CB 1.060 40.099 39.000 0.065 0.000 1.151 133 F HN -0.024 nan 8.300 nan 0.000 0.474 134 N N 1.197 120.032 118.700 0.224 0.000 2.408 134 N HA 0.093 4.899 4.740 0.110 0.000 0.260 134 N C 0.897 176.503 175.510 0.159 0.000 1.242 134 N CA -0.224 52.913 53.050 0.144 0.000 0.959 134 N CB 0.690 39.236 38.487 0.097 0.000 1.201 134 N HN 0.541 nan 8.380 nan 0.000 0.511 135 E N 0.240 120.519 120.200 0.130 0.000 2.338 135 E HA -0.133 4.283 4.350 0.110 0.000 0.197 135 E C 0.475 177.105 176.600 0.051 0.000 1.007 135 E CA 0.791 57.276 56.400 0.142 0.000 0.849 135 E CB -0.144 29.652 29.700 0.159 0.000 0.774 135 E HN 0.579 nan 8.360 nan 0.000 0.506 136 D N -0.990 119.437 120.400 0.044 0.000 2.339 136 D HA 0.064 4.770 4.640 0.110 0.000 0.217 136 D C 1.298 177.617 176.300 0.031 0.000 1.050 136 D CA 0.648 54.648 54.000 -0.001 0.000 0.856 136 D CB 0.275 41.077 40.800 0.004 0.000 0.922 136 D HN 0.156 nan 8.370 nan 0.000 0.518 137 G N 0.431 109.293 108.800 0.104 0.000 2.213 137 G HA2 -0.281 3.745 3.960 0.110 0.000 0.236 137 G HA3 -0.281 3.745 3.960 0.110 0.000 0.236 137 G C 0.460 175.533 174.900 0.287 0.000 0.991 137 G CA 0.331 45.527 45.100 0.160 0.000 0.629 137 G HN 0.776 nan 8.290 nan 0.000 0.517 138 S N 0.303 116.114 115.700 0.184 0.000 2.624 138 S HA 0.724 5.260 4.470 0.110 0.000 0.263 138 S C 0.493 175.153 174.600 0.099 0.000 1.287 138 S CA -0.714 57.563 58.200 0.128 0.000 0.990 138 S CB 1.376 64.615 63.200 0.065 0.000 0.950 138 S HN 0.680 nan 8.310 nan 0.000 0.561 139 L N 1.549 122.761 121.223 -0.018 0.000 2.367 139 L HA 0.361 4.767 4.340 0.110 0.000 0.275 139 L C 1.177 178.030 176.870 -0.028 0.000 1.129 139 L CA -0.514 54.249 54.840 -0.128 0.000 0.839 139 L CB 0.409 42.416 42.059 -0.086 0.000 1.133 139 L HN 0.730 nan 8.230 nan 0.000 0.453 140 R N 2.861 123.344 120.500 -0.028 0.000 2.522 140 R HA -0.007 4.399 4.340 0.110 0.000 0.284 140 R C -0.229 176.052 176.300 -0.031 0.000 1.032 140 R CA -0.051 56.033 56.100 -0.026 0.000 1.049 140 R CB 0.381 30.645 30.300 -0.061 0.000 0.956 140 R HN 0.578 nan 8.270 nan 0.000 0.422 141 Q N 3.378 123.149 119.800 -0.048 0.000 2.837 141 Q HA 0.047 4.453 4.340 0.110 0.000 0.235 141 Q C 0.034 175.974 176.000 -0.101 0.000 1.348 141 Q CA -0.104 55.667 55.803 -0.054 0.000 0.990 141 Q CB 0.516 29.229 28.738 -0.042 0.000 1.570 141 Q HN 0.636 nan 8.270 nan 0.000 0.575 142 T N -3.478 111.007 114.554 -0.115 0.000 2.862 142 T HA 0.167 4.583 4.350 0.110 0.000 0.276 142 T C 1.145 175.710 174.700 -0.225 0.000 0.974 142 T CA -0.747 61.262 62.100 -0.152 0.000 0.966 142 T CB 1.346 70.178 68.868 -0.061 0.000 1.072 142 T HN 0.196 nan 8.240 nan 0.000 0.538 143 V N 0.307 120.009 119.914 -0.354 0.000 2.392 143 V HA -0.088 4.098 4.120 0.110 0.000 0.249 143 V C 2.045 177.824 176.094 -0.525 0.000 1.059 143 V CA 1.836 63.849 62.300 -0.478 0.000 1.051 143 V CB -1.243 30.181 31.823 -0.664 0.000 0.658 143 V HN 0.821 nan 8.190 nan 0.000 0.455 144 F N -0.429 119.288 119.950 -0.388 0.000 2.146 144 F HA -0.068 4.525 4.527 0.111 0.000 0.298 144 F C 2.054 177.518 175.800 -0.560 0.000 1.096 144 F CA 1.963 59.629 58.000 -0.556 0.000 1.275 144 F CB -0.877 37.557 39.000 -0.943 0.000 1.008 144 F HN 0.222 nan 8.300 nan 0.000 0.480 145 L N 0.346 121.359 121.223 -0.349 0.000 2.072 145 L HA -0.128 4.278 4.340 0.110 0.000 0.205 145 L C 2.055 178.909 176.870 -0.027 0.000 1.079 145 L CA 1.672 56.471 54.840 -0.068 0.000 0.752 145 L CB -0.818 41.267 42.059 0.045 0.000 0.906 145 L HN -0.035 nan 8.230 nan 0.000 0.436 146 N N -0.705 117.942 118.700 -0.088 0.000 2.120 146 N HA -0.129 4.677 4.740 0.110 0.000 0.188 146 N C 1.758 177.232 175.510 -0.061 0.000 1.024 146 N CA 1.768 54.775 53.050 -0.071 0.000 0.852 146 N CB -0.303 38.122 38.487 -0.104 0.000 1.003 146 N HN 0.295 nan 8.380 nan 0.000 0.424 147 V N 0.825 120.685 119.914 -0.090 0.000 2.426 147 V HA 0.071 4.257 4.120 0.110 0.000 0.242 147 V C 2.121 178.212 176.094 -0.006 0.000 1.036 147 V CA 0.791 63.053 62.300 -0.063 0.000 1.044 147 V CB -0.045 31.713 31.823 -0.108 0.000 0.688 147 V HN 0.131 nan 8.190 nan 0.000 0.462 148 I N -0.396 120.187 120.570 0.022 0.000 2.585 148 I HA 0.369 4.605 4.170 0.110 0.000 0.254 148 I C 1.261 177.448 176.117 0.117 0.000 1.129 148 I CA 1.044 62.399 61.300 0.091 0.000 1.455 148 I CB -0.237 37.861 38.000 0.162 0.000 1.111 148 I HN 0.492 nan 8.210 nan 0.000 0.433 149 G N 1.039 109.917 108.800 0.130 0.000 2.655 149 G HA2 -0.184 3.842 3.960 0.110 0.000 0.680 149 G HA3 -0.184 3.842 3.960 0.110 0.000 0.680 149 G C 0.228 175.282 174.900 0.257 0.000 1.302 149 G CA -0.249 44.941 45.100 0.150 0.000 0.872 149 G HN 0.266 nan 8.290 nan 0.000 0.540 150 E N -0.327 120.000 120.200 0.212 0.000 2.219 150 E HA -0.153 4.263 4.350 0.110 0.000 0.198 150 E C 1.540 178.242 176.600 0.169 0.000 0.998 150 E CA 1.340 57.874 56.400 0.223 0.000 0.818 150 E CB -0.070 29.742 29.700 0.186 0.000 0.741 150 E HN 0.473 nan 8.360 nan 0.000 0.477 151 D N 0.117 120.611 120.400 0.157 0.000 2.351 151 D HA -0.151 4.555 4.640 0.110 0.000 0.216 151 D C 1.581 177.930 176.300 0.082 0.000 0.968 151 D CA 0.578 54.639 54.000 0.101 0.000 0.899 151 D CB -0.267 40.594 40.800 0.102 0.000 0.907 151 D HN 0.475 nan 8.370 nan 0.000 0.514 152 Y N 0.020 120.343 120.300 0.039 0.000 2.256 152 Y HA -0.135 4.480 4.550 0.108 0.000 0.288 152 Y C 1.939 177.805 175.900 -0.056 0.000 1.155 152 Y CA 0.967 59.077 58.100 0.017 0.000 1.203 152 Y CB -0.655 37.848 38.460 0.071 0.000 0.980 152 Y HN -0.044 nan 8.280 nan 0.000 0.530 153 I N 0.872 121.002 120.570 -0.733 0.000 2.163 153 I HA -0.130 4.106 4.170 0.110 0.000 0.240 153 I C -0.498 175.419 176.117 -0.333 0.000 1.081 153 I CA 0.920 61.783 61.300 -0.727 0.000 1.353 153 I CB -1.456 35.921 38.000 -1.038 0.000 1.054 153 I HN 0.171 nan 8.210 nan 0.000 0.407 154 P HA -0.155 nan 4.420 nan 0.000 0.215 154 P C 1.874 179.151 177.300 -0.038 0.000 1.153 154 P CA 1.591 64.595 63.100 -0.161 0.000 0.853 154 P CB -0.003 31.638 31.700 -0.098 0.000 0.788 155 I N -0.686 119.864 120.570 -0.034 0.000 2.208 155 I HA -0.288 3.948 4.170 0.110 0.000 0.245 155 I C 2.325 178.421 176.117 -0.034 0.000 1.097 155 I CA 1.603 62.902 61.300 -0.002 0.000 1.363 155 I CB -0.883 37.141 38.000 0.040 0.000 1.051 155 I HN -0.077 nan 8.210 nan 0.000 0.413 156 A N 0.732 123.496 122.820 -0.093 0.000 1.908 156 A HA -0.212 4.174 4.320 0.110 0.000 0.218 156 A C 2.110 179.520 177.584 -0.289 0.000 1.181 156 A CA 1.661 53.570 52.037 -0.214 0.000 0.627 156 A CB -1.013 17.788 19.000 -0.332 0.000 0.818 156 A HN 0.352 nan 8.150 nan 0.000 0.445 157 F N 0.066 119.930 119.950 -0.145 0.000 2.206 157 F HA -0.143 4.447 4.527 0.105 0.000 0.298 157 F C 2.777 178.528 175.800 -0.081 0.000 1.090 157 F CA 1.684 59.614 58.000 -0.116 0.000 1.323 157 F CB -0.363 38.546 39.000 -0.150 0.000 1.028 157 F HN 0.282 nan 8.300 nan 0.000 0.492 158 Q N -0.454 119.399 119.800 0.088 0.000 2.084 158 Q HA -0.153 4.253 4.340 0.110 0.000 0.202 158 Q C 2.079 178.084 176.000 0.007 0.000 0.978 158 Q CA 2.056 57.885 55.803 0.044 0.000 0.844 158 Q CB -0.732 28.023 28.738 0.027 0.000 0.898 158 Q HN 0.309 nan 8.270 nan 0.000 0.426 159 T N 1.082 115.621 114.554 -0.025 0.000 2.708 159 T HA -0.147 4.269 4.350 0.110 0.000 0.266 159 T C 2.004 176.653 174.700 -0.085 0.000 1.037 159 T CA 1.248 63.317 62.100 -0.053 0.000 1.146 159 T CB -0.361 68.467 68.868 -0.066 0.000 0.865 159 T HN 0.421 nan 8.240 nan 0.000 0.435 160 A N 1.861 124.609 122.820 -0.120 0.000 1.902 160 A HA -0.130 4.256 4.320 0.110 0.000 0.217 160 A C 2.257 179.805 177.584 -0.061 0.000 1.181 160 A CA 2.032 53.977 52.037 -0.153 0.000 0.623 160 A CB -0.568 18.313 19.000 -0.198 0.000 0.818 160 A HN 0.333 nan 8.150 nan 0.000 0.443 161 R N 0.265 120.768 120.500 0.005 0.000 2.091 161 R HA -0.059 4.347 4.340 0.110 0.000 0.238 161 R C 2.066 178.372 176.300 0.011 0.000 1.136 161 R CA 2.058 58.179 56.100 0.035 0.000 0.959 161 R CB -0.850 29.483 30.300 0.056 0.000 0.856 161 R HN 0.396 nan 8.270 nan 0.000 0.437 162 A N -0.046 122.769 122.820 -0.008 0.000 1.929 162 A HA 0.087 4.473 4.320 0.110 0.000 0.216 162 A C 2.337 179.903 177.584 -0.030 0.000 1.176 162 A CA 1.442 53.470 52.037 -0.014 0.000 0.628 162 A CB -0.868 18.122 19.000 -0.017 0.000 0.816 162 A HN 0.480 nan 8.150 nan 0.000 0.444 163 A N -1.052 121.734 122.820 -0.057 0.000 1.898 163 A HA 0.012 4.398 4.320 0.110 0.000 0.216 163 A C 0.960 178.514 177.584 -0.049 0.000 1.181 163 A CA 1.736 53.725 52.037 -0.080 0.000 0.620 163 A CB -0.080 18.833 19.000 -0.145 0.000 0.819 163 A HN 0.403 nan 8.150 nan 0.000 0.442 164 D N -2.701 117.686 120.400 -0.021 0.000 2.328 164 D HA 0.341 5.047 4.640 0.110 0.000 0.243 164 D C -2.489 173.846 176.300 0.058 0.000 1.324 164 D CA -1.600 52.419 54.000 0.031 0.000 0.966 164 D CB 1.184 42.033 40.800 0.082 0.000 1.324 164 D HN -0.094 nan 8.370 nan 0.000 0.549 165 P HA -0.075 nan 4.420 nan 0.000 0.221 165 P C 0.999 178.341 177.300 0.070 0.000 1.145 165 P CA 0.820 63.950 63.100 0.051 0.000 0.795 165 P CB 0.313 32.033 31.700 0.035 0.000 0.775 166 N N -0.655 118.091 118.700 0.077 0.000 2.457 166 N HA 0.005 4.811 4.740 0.110 0.000 0.180 166 N C 0.341 175.921 175.510 0.117 0.000 1.050 166 N CA 0.110 53.210 53.050 0.084 0.000 0.906 166 N CB -0.277 38.254 38.487 0.073 0.000 0.968 166 N HN -0.049 nan 8.380 nan 0.000 0.445 167 A N 0.375 123.291 122.820 0.160 0.000 2.354 167 A HA 0.322 4.708 4.320 0.110 0.000 0.269 167 A C -0.238 177.483 177.584 0.229 0.000 1.109 167 A CA -0.457 51.714 52.037 0.223 0.000 0.800 167 A CB 0.443 19.670 19.000 0.378 0.000 1.045 167 A HN 0.093 nan 8.150 nan 0.000 0.489 168 K N 2.203 122.755 120.400 0.253 0.000 2.312 168 K HA 0.307 4.694 4.320 0.110 0.000 0.287 168 K C -0.704 176.144 176.600 0.414 0.000 1.062 168 K CA 0.216 56.676 56.287 0.289 0.000 0.934 168 K CB 0.714 33.424 32.500 0.350 0.000 1.027 168 K HN 0.596 nan 8.250 nan 0.000 0.478 169 L N 4.816 126.245 121.223 0.343 0.000 2.257 169 L HA 0.309 4.716 4.340 0.110 0.000 0.290 169 L C -0.368 176.794 176.870 0.486 0.000 1.044 169 L CA -0.765 54.346 54.840 0.451 0.000 0.810 169 L CB 0.066 42.396 42.059 0.451 0.000 1.193 169 L HN 0.388 nan 8.230 nan 0.000 0.425 170 Y N 3.201 123.727 120.300 0.377 0.000 2.446 170 Y HA 0.523 5.144 4.550 0.117 0.000 0.338 170 Y C 0.042 176.197 175.900 0.426 0.000 1.055 170 Y CA -0.702 57.592 58.100 0.323 0.000 1.101 170 Y CB 2.285 40.871 38.460 0.209 0.000 1.221 170 Y HN 0.411 nan 8.280 nan 0.000 0.460 171 I N 2.930 123.794 120.570 0.490 0.000 2.404 171 I HA 0.427 4.663 4.170 0.110 0.000 0.293 171 I C -1.216 175.103 176.117 0.335 0.000 0.992 171 I CA -0.429 61.142 61.300 0.451 0.000 1.149 171 I CB 0.837 39.064 38.000 0.379 0.000 1.315 171 I HN 0.704 nan 8.210 nan 0.000 0.446 172 N N 5.291 124.152 118.700 0.268 0.000 2.269 172 N HA 0.532 5.338 4.740 0.110 0.000 0.304 172 N C -1.709 173.898 175.510 0.160 0.000 1.072 172 N CA -0.339 52.822 53.050 0.185 0.000 0.802 172 N CB 1.439 39.999 38.487 0.122 0.000 1.348 172 N HN 0.613 nan 8.380 nan 0.000 0.484 173 D N -0.072 120.399 120.400 0.119 0.000 2.653 173 D HA 0.207 4.913 4.640 0.110 0.000 0.258 173 D C -1.410 174.943 176.300 0.089 0.000 1.252 173 D CA -0.273 53.795 54.000 0.114 0.000 0.777 173 D CB 0.915 41.767 40.800 0.087 0.000 1.339 173 D HN 0.436 nan 8.370 nan 0.000 0.422 174 Y N -0.312 120.020 120.300 0.053 0.000 2.631 174 Y HA 0.582 5.193 4.550 0.101 0.000 0.328 174 Y C 0.604 176.488 175.900 -0.027 0.000 1.118 174 Y CA -0.852 57.259 58.100 0.018 0.000 1.206 174 Y CB 0.471 38.987 38.460 0.093 0.000 1.337 174 Y HN 0.294 nan 8.280 nan 0.000 0.515 175 N N 0.070 118.790 118.700 0.034 0.000 2.754 175 N HA -0.170 4.636 4.740 0.110 0.000 0.248 175 N C -0.905 174.329 175.510 -0.459 0.000 1.093 175 N CA 1.088 53.971 53.050 -0.279 0.000 0.699 175 N CB -1.395 36.896 38.487 -0.328 0.000 1.016 175 N HN 0.825 nan 8.380 nan 0.000 0.552 176 L N -0.876 120.203 121.223 -0.240 0.000 3.062 176 L HA 0.244 4.650 4.340 0.110 0.000 0.255 176 L C 0.576 177.364 176.870 -0.137 0.000 1.274 176 L CA -0.277 54.457 54.840 -0.177 0.000 1.047 176 L CB 0.340 42.331 42.059 -0.113 0.000 1.402 176 L HN -0.043 nan 8.230 nan 0.000 0.550 177 D N -0.454 119.840 120.400 -0.177 0.000 2.339 177 D HA 0.032 4.739 4.640 0.110 0.000 0.217 177 D C 0.855 177.112 176.300 -0.072 0.000 1.050 177 D CA 0.432 54.367 54.000 -0.109 0.000 0.856 177 D CB 0.973 41.713 40.800 -0.100 0.000 0.922 177 D HN 0.177 nan 8.370 nan 0.000 0.518 178 S N -0.518 115.145 115.700 -0.062 0.000 2.526 178 S HA 0.542 5.078 4.470 0.110 0.000 0.293 178 S C 0.608 175.236 174.600 0.048 0.000 1.092 178 S CA -0.467 57.744 58.200 0.019 0.000 0.980 178 S CB 1.991 65.243 63.200 0.087 0.000 1.048 178 S HN -0.012 nan 8.310 nan 0.000 0.483 179 A N 2.993 125.835 122.820 0.036 0.000 2.014 179 A HA 0.129 4.515 4.320 0.110 0.000 0.218 179 A C 1.903 179.512 177.584 0.043 0.000 1.163 179 A CA 1.453 53.506 52.037 0.027 0.000 0.652 179 A CB -0.646 18.360 19.000 0.010 0.000 0.808 179 A HN 0.759 nan 8.150 nan 0.000 0.449 180 S N -1.790 113.947 115.700 0.062 0.000 2.528 180 S HA 0.114 4.650 4.470 0.110 0.000 0.219 180 S C 0.323 174.958 174.600 0.059 0.000 0.985 180 S CA -0.420 57.808 58.200 0.046 0.000 0.914 180 S CB -0.327 62.893 63.200 0.034 0.000 0.776 180 S HN 0.565 nan 8.310 nan 0.000 0.526 181 Y N 3.183 123.469 120.300 -0.023 0.000 2.620 181 Y HA 0.072 4.696 4.550 0.123 0.000 0.330 181 Y C -1.746 174.131 175.900 -0.038 0.000 1.186 181 Y CA -1.717 56.369 58.100 -0.024 0.000 1.467 181 Y CB 0.544 38.990 38.460 -0.024 0.000 1.262 181 Y HN 0.074 nan 8.280 nan 0.000 0.550 182 P HA -0.242 nan 4.420 nan 0.000 0.216 182 P C 1.223 178.504 177.300 -0.031 0.000 1.153 182 P CA 2.180 65.186 63.100 -0.157 0.000 0.858 182 P CB 0.182 31.736 31.700 -0.244 0.000 0.789 183 K N -0.925 119.540 120.400 0.108 0.000 2.057 183 K HA -0.110 4.276 4.320 0.110 0.000 0.207 183 K C 1.832 178.412 176.600 -0.033 0.000 1.049 183 K CA 1.845 58.196 56.287 0.107 0.000 0.931 183 K CB -0.522 32.151 32.500 0.289 0.000 0.714 183 K HN 0.069 nan 8.250 nan 0.000 0.440 184 T N 1.153 115.756 114.554 0.081 0.000 2.708 184 T HA -0.175 4.241 4.350 0.110 0.000 0.266 184 T C 1.813 176.465 174.700 -0.081 0.000 1.037 184 T CA 1.495 63.577 62.100 -0.030 0.000 1.146 184 T CB -0.217 68.665 68.868 0.024 0.000 0.865 184 T HN 0.370 nan 8.240 nan 0.000 0.435 185 Q N 0.609 120.380 119.800 -0.048 0.000 2.084 185 Q HA 0.006 4.412 4.340 0.110 0.000 0.202 185 Q C 2.749 178.680 176.000 -0.114 0.000 0.978 185 Q CA 1.354 57.116 55.803 -0.069 0.000 0.844 185 Q CB -0.350 28.360 28.738 -0.046 0.000 0.898 185 Q HN 0.569 nan 8.270 nan 0.000 0.426 186 A N 0.978 123.715 122.820 -0.138 0.000 1.877 186 A HA -0.187 4.199 4.320 0.110 0.000 0.216 186 A C 2.034 179.424 177.584 -0.324 0.000 1.186 186 A CA 1.134 53.069 52.037 -0.169 0.000 0.620 186 A CB -0.637 18.301 19.000 -0.103 0.000 0.822 186 A HN 0.435 nan 8.150 nan 0.000 0.443 187 I N -0.540 119.702 120.570 -0.546 0.000 2.394 187 I HA -0.172 4.064 4.170 0.110 0.000 0.251 187 I C 2.171 178.143 176.117 -0.243 0.000 1.136 187 I CA 0.982 61.919 61.300 -0.604 0.000 1.425 187 I CB 0.061 37.680 38.000 -0.636 0.000 1.079 187 I HN 0.163 nan 8.210 nan 0.000 0.425 188 V N 1.467 121.272 119.914 -0.183 0.000 2.295 188 V HA -0.283 3.903 4.120 0.110 0.000 0.246 188 V C 2.165 178.189 176.094 -0.117 0.000 1.049 188 V CA 2.040 64.270 62.300 -0.115 0.000 1.024 188 V CB -0.937 30.831 31.823 -0.091 0.000 0.648 188 V HN 0.486 nan 8.190 nan 0.000 0.447 189 N N 0.091 118.710 118.700 -0.134 0.000 2.084 189 N HA -0.123 4.683 4.740 0.110 0.000 0.190 189 N C 1.978 177.363 175.510 -0.207 0.000 1.030 189 N CA 1.114 54.081 53.050 -0.139 0.000 0.849 189 N CB -0.364 38.051 38.487 -0.120 0.000 1.012 189 N HN 0.318 nan 8.380 nan 0.000 0.423 190 R N 0.726 121.063 120.500 -0.273 0.000 2.075 190 R HA 0.044 4.451 4.340 0.110 0.000 0.232 190 R C 2.238 178.204 176.300 -0.557 0.000 1.126 190 R CA 0.398 56.148 56.100 -0.584 0.000 0.963 190 R CB -1.141 28.764 30.300 -0.658 0.000 0.858 190 R HN 0.119 nan 8.270 nan 0.000 0.435 191 V N 1.641 121.470 119.914 -0.142 0.000 2.407 191 V HA -0.222 3.964 4.120 0.110 0.000 0.248 191 V C 2.277 178.382 176.094 0.018 0.000 1.055 191 V CA 1.609 63.974 62.300 0.108 0.000 1.049 191 V CB -0.352 31.527 31.823 0.092 0.000 0.662 191 V HN 0.310 nan 8.190 nan 0.000 0.455 192 K N -0.385 119.977 120.400 -0.064 0.000 2.026 192 K HA -0.220 4.166 4.320 0.110 0.000 0.208 192 K C 2.303 178.869 176.600 -0.057 0.000 1.048 192 K CA 1.667 57.921 56.287 -0.055 0.000 0.929 192 K CB -0.224 32.234 32.500 -0.069 0.000 0.713 192 K HN 0.526 nan 8.250 nan 0.000 0.439 193 Q N -0.403 119.317 119.800 -0.134 0.000 2.061 193 Q HA -0.181 4.225 4.340 0.110 0.000 0.204 193 Q C 2.045 178.021 176.000 -0.041 0.000 0.984 193 Q CA 1.380 57.097 55.803 -0.143 0.000 0.846 193 Q CB -0.086 28.482 28.738 -0.283 0.000 0.902 193 Q HN 0.426 nan 8.270 nan 0.000 0.421 194 W N 0.987 122.263 121.300 -0.041 0.000 2.355 194 W HA -0.090 4.634 4.660 0.106 0.000 0.309 194 W C 2.147 178.619 176.519 -0.078 0.000 1.206 194 W CA 0.877 58.183 57.345 -0.064 0.000 1.284 194 W CB -0.584 28.815 29.460 -0.102 0.000 1.145 194 W HN 0.205 nan 8.180 nan 0.000 0.502 195 R N -0.051 120.533 120.500 0.141 0.000 2.092 195 R HA -0.060 4.346 4.340 0.110 0.000 0.231 195 R C 2.349 178.669 176.300 0.033 0.000 1.119 195 R CA 1.442 57.570 56.100 0.047 0.000 0.970 195 R CB -0.731 29.574 30.300 0.007 0.000 0.864 195 R HN 0.018 nan 8.270 nan 0.000 0.440 196 A N 0.969 123.807 122.820 0.029 0.000 2.015 196 A HA -0.041 4.345 4.320 0.110 0.000 0.219 196 A C 2.121 179.722 177.584 0.029 0.000 1.163 196 A CA 1.539 53.586 52.037 0.016 0.000 0.646 196 A CB -0.288 18.712 19.000 0.000 0.000 0.806 196 A HN 0.367 nan 8.150 nan 0.000 0.448 197 A N -1.948 120.906 122.820 0.056 0.000 2.238 197 A HA 0.422 4.808 4.320 0.110 0.000 0.208 197 A C 1.707 179.324 177.584 0.055 0.000 1.177 197 A CA 1.159 53.235 52.037 0.065 0.000 0.804 197 A CB -0.776 18.289 19.000 0.109 0.000 0.823 197 A HN 1.815 nan 8.150 nan 0.000 0.482 198 G N -1.610 107.215 108.800 0.042 0.000 2.157 198 G HA2 -0.191 3.835 3.960 0.110 0.000 0.239 198 G HA3 -0.191 3.835 3.960 0.110 0.000 0.239 198 G C 0.142 175.052 174.900 0.015 0.000 0.982 198 G CA 0.013 45.129 45.100 0.026 0.000 0.650 198 G HN 0.744 nan 8.290 nan 0.000 0.527 199 V N 2.881 122.803 119.914 0.014 0.000 2.479 199 V HA 0.328 4.514 4.120 0.110 0.000 0.281 199 V C -0.954 175.087 176.094 -0.088 0.000 1.031 199 V CA -0.594 61.680 62.300 -0.043 0.000 1.038 199 V CB 1.122 32.881 31.823 -0.107 0.000 0.981 199 V HN 0.278 nan 8.190 nan 0.000 0.478 200 P HA 0.220 nan 4.420 nan 0.000 0.249 200 P C -0.469 176.751 177.300 -0.135 0.000 1.737 200 P CA 0.262 63.337 63.100 -0.042 0.000 1.128 200 P CB -0.083 31.642 31.700 0.042 0.000 1.942 201 I N 2.869 123.275 120.570 -0.273 0.000 2.330 201 I HA 0.167 4.403 4.170 0.110 0.000 0.286 201 I C 0.948 176.944 176.117 -0.201 0.000 1.025 201 I CA -0.406 60.647 61.300 -0.412 0.000 1.197 201 I CB 1.402 39.064 38.000 -0.565 0.000 1.358 201 I HN 0.017 nan 8.210 nan 0.000 0.467 202 D N 4.690 125.009 120.400 -0.135 0.000 2.289 202 D HA 0.113 4.819 4.640 0.110 0.000 0.207 202 D C 0.886 176.991 176.300 -0.326 0.000 0.966 202 D CA 0.586 54.499 54.000 -0.146 0.000 0.868 202 D CB 0.837 41.612 40.800 -0.042 0.000 0.943 202 D HN 0.668 nan 8.370 nan 0.000 0.514 203 G N -0.118 108.353 108.800 -0.548 0.000 2.677 203 G HA2 0.568 4.594 3.960 0.110 0.000 0.291 203 G HA3 0.568 4.594 3.960 0.110 0.000 0.291 203 G C -1.483 173.083 174.900 -0.555 0.000 1.435 203 G CA -0.682 43.892 45.100 -0.877 0.000 0.826 203 G HN -0.025 nan 8.290 nan 0.000 0.491 204 I N 0.926 121.341 120.570 -0.258 0.000 2.378 204 I HA 0.524 4.760 4.170 0.110 0.000 0.291 204 I C 0.613 176.865 176.117 0.226 0.000 0.992 204 I CA -0.780 60.536 61.300 0.027 0.000 1.154 204 I CB 2.140 40.143 38.000 0.004 0.000 1.315 204 I HN 0.578 nan 8.210 nan 0.000 0.448 205 G N 3.112 112.117 108.800 0.343 0.000 2.372 205 G HA2 0.409 4.435 3.960 0.110 0.000 0.323 205 G HA3 0.409 4.435 3.960 0.110 0.000 0.323 205 G C -0.832 174.133 174.900 0.109 0.000 1.152 205 G CA -0.291 44.977 45.100 0.280 0.000 0.906 205 G HN 0.476 nan 8.290 nan 0.000 0.460 206 S N 1.680 117.407 115.700 0.044 0.000 2.498 206 S HA 0.200 4.736 4.470 0.110 0.000 0.324 206 S C 1.265 175.821 174.600 -0.072 0.000 1.071 206 S CA -0.578 57.615 58.200 -0.012 0.000 1.113 206 S CB 1.088 64.273 63.200 -0.025 0.000 0.976 206 S HN 0.666 nan 8.310 nan 0.000 0.462 207 Q N 2.252 121.994 119.800 -0.097 0.000 2.077 207 Q HA -0.092 4.314 4.340 0.110 0.000 0.206 207 Q C 0.115 175.899 176.000 -0.361 0.000 0.989 207 Q CA 1.476 57.118 55.803 -0.268 0.000 0.853 207 Q CB -0.293 28.325 28.738 -0.201 0.000 0.907 207 Q HN 0.938 nan 8.270 nan 0.000 0.418 208 T N 0.568 115.002 114.554 -0.201 0.000 3.967 208 T HA -0.133 4.283 4.350 0.110 0.000 0.366 208 T C -0.837 173.754 174.700 -0.182 0.000 0.759 208 T CA 0.264 62.270 62.100 -0.156 0.000 1.971 208 T CB -1.649 67.140 68.868 -0.131 0.000 1.806 208 T HN 0.365 nan 8.240 nan 0.000 0.825 209 H N 1.140 120.233 119.070 0.038 0.000 2.820 209 H HA 0.480 5.160 4.556 0.207 0.000 0.278 209 H C 0.852 176.211 175.328 0.053 0.000 1.142 209 H CA -0.245 55.861 56.048 0.096 0.000 1.346 209 H CB 0.409 30.288 29.762 0.196 0.000 1.438 209 H HN 0.449 nan 8.280 nan 0.000 0.473 210 L N 1.384 122.660 121.223 0.088 0.000 2.358 210 L HA 0.398 4.804 4.340 0.110 0.000 0.268 210 L C 0.695 177.574 176.870 0.015 0.000 1.032 210 L CA -0.753 54.101 54.840 0.024 0.000 0.805 210 L CB 1.391 43.422 42.059 -0.048 0.000 1.253 210 L HN 0.358 nan 8.230 nan 0.000 0.452 211 S N -0.071 115.632 115.700 0.006 0.000 2.681 211 S HA 0.623 5.159 4.470 0.110 0.000 0.299 211 S C -0.129 174.464 174.600 -0.011 0.000 1.113 211 S CA -0.712 57.488 58.200 0.001 0.000 1.013 211 S CB 1.768 64.976 63.200 0.013 0.000 1.076 211 S HN 0.684 nan 8.310 nan 0.000 0.534 212 A N 0.372 123.187 122.820 -0.008 0.000 2.546 212 A HA 0.490 4.876 4.320 0.110 0.000 0.243 212 A C 1.441 179.024 177.584 -0.003 0.000 1.063 212 A CA 0.493 52.526 52.037 -0.007 0.000 0.757 212 A CB -1.238 17.764 19.000 0.002 0.000 0.991 212 A HN 1.764 nan 8.150 nan 0.000 0.503 213 G N 1.276 110.072 108.800 -0.007 0.000 2.234 213 G HA2 -0.282 3.744 3.960 0.110 0.000 0.235 213 G HA3 -0.282 3.744 3.960 0.110 0.000 0.235 213 G C 0.906 175.804 174.900 -0.005 0.000 0.997 213 G CA 0.683 45.783 45.100 -0.001 0.000 0.623 213 G HN 0.744 nan 8.290 nan 0.000 0.514 214 Q N 0.343 120.135 119.800 -0.012 0.000 2.369 214 Q HA 0.143 4.549 4.340 0.110 0.000 0.206 214 Q C 2.688 178.673 176.000 -0.025 0.000 0.963 214 Q CA 1.028 56.822 55.803 -0.014 0.000 0.894 214 Q CB -0.343 28.386 28.738 -0.016 0.000 0.965 214 Q HN 0.623 nan 8.270 nan 0.000 0.475 215 G N 0.796 109.576 108.800 -0.034 0.000 2.469 215 G HA2 -0.330 3.696 3.960 0.110 0.000 0.220 215 G HA3 -0.330 3.696 3.960 0.110 0.000 0.220 215 G C 1.410 176.299 174.900 -0.018 0.000 1.136 215 G CA 0.936 46.014 45.100 -0.037 0.000 0.759 215 G HN 0.447 nan 8.290 nan 0.000 0.562 216 A N 0.805 123.619 122.820 -0.009 0.000 1.940 216 A HA 0.124 4.510 4.320 0.110 0.000 0.219 216 A C 2.705 180.287 177.584 -0.004 0.000 1.176 216 A CA 2.102 54.138 52.037 -0.003 0.000 0.631 216 A CB -0.985 18.016 19.000 0.002 0.000 0.814 216 A HN 0.567 nan 8.150 nan 0.000 0.446 217 G N -0.676 108.121 108.800 -0.006 0.000 2.422 217 G HA2 -0.071 3.955 3.960 0.110 0.000 0.218 217 G HA3 -0.071 3.955 3.960 0.110 0.000 0.218 217 G C 1.407 176.300 174.900 -0.012 0.000 1.140 217 G CA 1.091 46.188 45.100 -0.005 0.000 0.775 217 G HN 0.338 nan 8.290 nan 0.000 0.545 218 V N 1.103 121.005 119.914 -0.020 0.000 2.594 218 V HA -0.130 4.056 4.120 0.110 0.000 0.253 218 V C 2.812 178.895 176.094 -0.018 0.000 1.069 218 V CA 1.160 63.445 62.300 -0.026 0.000 1.082 218 V CB -0.370 31.433 31.823 -0.033 0.000 0.680 218 V HN 0.379 nan 8.190 nan 0.000 0.469 219 L N -0.689 120.527 121.223 -0.012 0.000 2.191 219 L HA -0.216 4.190 4.340 0.110 0.000 0.212 219 L C 2.468 179.333 176.870 -0.009 0.000 1.103 219 L CA 1.340 56.175 54.840 -0.008 0.000 0.769 219 L CB -0.379 41.677 42.059 -0.003 0.000 0.908 219 L HN 0.353 nan 8.230 nan 0.000 0.438 220 Q N -0.908 118.887 119.800 -0.008 0.000 2.349 220 Q HA 0.149 4.555 4.340 0.110 0.000 0.209 220 Q C 2.320 178.313 176.000 -0.011 0.000 0.920 220 Q CA 1.028 56.827 55.803 -0.007 0.000 0.901 220 Q CB -0.145 28.592 28.738 -0.002 0.000 1.021 220 Q HN 0.375 nan 8.270 nan 0.000 0.519 221 A N 0.394 123.205 122.820 -0.014 0.000 1.898 221 A HA -0.117 4.269 4.320 0.110 0.000 0.216 221 A C 1.913 179.482 177.584 -0.025 0.000 1.181 221 A CA 1.088 53.113 52.037 -0.020 0.000 0.620 221 A CB -0.637 18.347 19.000 -0.028 0.000 0.819 221 A HN 0.331 nan 8.150 nan 0.000 0.442 222 L N 0.182 121.391 121.223 -0.024 0.000 2.046 222 L HA -0.036 4.370 4.340 0.110 0.000 0.208 222 L C -0.811 176.046 176.870 -0.022 0.000 1.077 222 L CA 2.122 56.947 54.840 -0.024 0.000 0.747 222 L CB -1.088 40.957 42.059 -0.023 0.000 0.896 222 L HN 0.158 nan 8.230 nan 0.000 0.432 223 P HA -0.139 nan 4.420 nan 0.000 0.218 223 P C 1.799 179.086 177.300 -0.022 0.000 1.149 223 P CA 0.886 63.975 63.100 -0.019 0.000 0.817 223 P CB 0.015 31.706 31.700 -0.015 0.000 0.785 224 L N -0.871 120.338 121.223 -0.023 0.000 2.027 224 L HA -0.102 4.304 4.340 0.110 0.000 0.206 224 L C 2.066 178.915 176.870 -0.034 0.000 1.074 224 L CA 1.779 56.603 54.840 -0.027 0.000 0.745 224 L CB -1.359 40.685 42.059 -0.025 0.000 0.898 224 L HN -0.117 nan 8.230 nan 0.000 0.433 225 L N -0.448 120.754 121.223 -0.035 0.000 2.083 225 L HA -0.178 4.228 4.340 0.110 0.000 0.209 225 L C 2.597 179.445 176.870 -0.037 0.000 1.083 225 L CA 1.128 55.944 54.840 -0.040 0.000 0.752 225 L CB -0.902 41.137 42.059 -0.034 0.000 0.899 225 L HN 0.401 nan 8.230 nan 0.000 0.433 226 A N -0.068 122.734 122.820 -0.031 0.000 2.015 226 A HA -0.164 4.223 4.320 0.110 0.000 0.219 226 A C 2.432 179.997 177.584 -0.032 0.000 1.163 226 A CA 1.504 53.523 52.037 -0.030 0.000 0.646 226 A CB -0.505 18.481 19.000 -0.024 0.000 0.806 226 A HN 0.518 nan 8.150 nan 0.000 0.448 227 S N -0.206 115.475 115.700 -0.032 0.000 2.547 227 S HA 0.181 4.717 4.470 0.110 0.000 0.235 227 S C 1.728 176.307 174.600 -0.036 0.000 0.980 227 S CA 0.890 59.071 58.200 -0.031 0.000 0.941 227 S CB -0.413 62.769 63.200 -0.030 0.000 0.763 227 S HN 0.792 nan 8.310 nan 0.000 0.532 228 A N 1.108 123.903 122.820 -0.041 0.000 2.121 228 A HA 0.446 4.832 4.320 0.110 0.000 0.218 228 A C 1.975 179.535 177.584 -0.040 0.000 1.154 228 A CA 0.919 52.929 52.037 -0.044 0.000 0.679 228 A CB -1.267 17.704 19.000 -0.047 0.000 0.795 228 A HN 1.564 nan 8.150 nan 0.000 0.458 229 G N -1.266 107.511 108.800 -0.039 0.000 2.175 229 G HA2 -0.236 3.790 3.960 0.110 0.000 0.244 229 G HA3 -0.236 3.790 3.960 0.110 0.000 0.244 229 G C 0.554 175.427 174.900 -0.044 0.000 0.982 229 G CA 0.822 45.901 45.100 -0.036 0.000 0.641 229 G HN 1.484 nan 8.290 nan 0.000 0.527 230 T N -0.823 113.695 114.554 -0.060 0.000 2.926 230 T HA 0.481 4.897 4.350 0.110 0.000 0.307 230 T C -0.611 174.045 174.700 -0.074 0.000 1.059 230 T CA -0.334 61.715 62.100 -0.084 0.000 1.122 230 T CB 1.647 70.437 68.868 -0.131 0.000 0.972 230 T HN -0.019 nan 8.240 nan 0.000 0.545 231 P HA -0.030 nan 4.420 nan 0.000 0.218 231 P C 0.198 177.472 177.300 -0.043 0.000 1.148 231 P CA 1.210 64.284 63.100 -0.044 0.000 0.822 231 P CB 0.161 31.843 31.700 -0.031 0.000 0.784 232 E N -1.721 118.427 120.200 -0.087 0.000 2.416 232 E HA 0.511 4.927 4.350 0.110 0.000 0.273 232 E C -1.199 175.346 176.600 -0.093 0.000 0.935 232 E CA -1.164 55.205 56.400 -0.052 0.000 0.784 232 E CB 2.720 32.438 29.700 0.031 0.000 1.301 232 E HN -0.245 nan 8.360 nan 0.000 0.454 233 V N -2.748 117.176 119.914 0.017 0.000 3.114 233 V HA 1.009 5.195 4.120 0.110 0.000 0.308 233 V C -1.239 174.956 176.094 0.167 0.000 1.168 233 V CA -0.738 61.600 62.300 0.064 0.000 1.015 233 V CB 1.544 33.377 31.823 0.016 0.000 1.050 233 V HN 0.947 nan 8.190 nan 0.000 0.433 234 A N 2.824 125.773 122.820 0.214 0.000 2.604 234 A HA 0.810 5.196 4.320 0.110 0.000 0.295 234 A C -1.391 176.228 177.584 0.059 0.000 1.067 234 A CA -0.588 51.531 52.037 0.137 0.000 0.683 234 A CB 1.677 20.807 19.000 0.216 0.000 1.281 234 A HN 0.957 nan 8.150 nan 0.000 0.407 235 I N 3.010 123.569 120.570 -0.017 0.000 2.301 235 I HA 0.207 4.443 4.170 0.110 0.000 0.292 235 I C 1.598 177.689 176.117 -0.042 0.000 1.046 235 I CA 0.462 61.733 61.300 -0.049 0.000 1.282 235 I CB 0.242 38.193 38.000 -0.082 0.000 1.409 235 I HN 0.884 nan 8.210 nan 0.000 0.484 236 T N 1.755 116.267 114.554 -0.070 0.000 3.040 236 T HA 0.184 4.600 4.350 0.110 0.000 0.252 236 T C 0.699 175.326 174.700 -0.122 0.000 1.064 236 T CA 0.273 62.318 62.100 -0.091 0.000 1.110 236 T CB 0.152 68.937 68.868 -0.139 0.000 0.921 236 T HN 0.578 nan 8.240 nan 0.000 0.480 237 E N 0.956 120.999 120.200 -0.262 0.000 4.120 237 E HA 0.328 4.744 4.350 0.110 0.000 0.202 237 E C -1.126 175.303 176.600 -0.284 0.000 1.067 237 E CA -0.489 55.699 56.400 -0.355 0.000 1.424 237 E CB 0.696 29.718 29.700 -1.130 0.000 1.164 237 E HN 0.229 nan 8.360 nan 0.000 0.439 238 L N 2.905 124.109 121.223 -0.031 0.000 2.499 238 L HA 0.136 4.542 4.340 0.110 0.000 0.273 238 L C -0.645 176.368 176.870 0.238 0.000 1.195 238 L CA 0.773 55.636 54.840 0.038 0.000 0.882 238 L CB 0.156 42.278 42.059 0.104 0.000 1.133 238 L HN 0.200 nan 8.230 nan 0.000 0.483 239 D N 3.102 123.611 120.400 0.181 0.000 2.706 239 D HA 0.470 5.176 4.640 0.110 0.000 0.225 239 D C -1.532 174.807 176.300 0.064 0.000 1.241 239 D CA -0.549 53.609 54.000 0.264 0.000 0.784 239 D CB 1.247 42.300 40.800 0.422 0.000 1.521 239 D HN 0.262 nan 8.370 nan 0.000 0.461 240 V N 0.360 120.260 119.914 -0.024 0.000 2.525 240 V HA 0.777 4.963 4.120 0.110 0.000 0.299 240 V C 0.393 176.481 176.094 -0.008 0.000 1.034 240 V CA -1.019 61.219 62.300 -0.105 0.000 0.863 240 V CB 1.437 33.051 31.823 -0.348 0.000 0.999 240 V HN 1.001 nan 8.190 nan 0.000 0.423 241 A N 3.463 126.275 122.820 -0.014 0.000 2.561 241 A HA 0.490 4.876 4.320 0.110 0.000 0.251 241 A C 1.593 179.182 177.584 0.008 0.000 1.062 241 A CA 1.098 53.126 52.037 -0.015 0.000 0.761 241 A CB -0.580 18.402 19.000 -0.029 0.000 0.986 241 A HN 2.333 nan 8.150 nan 0.000 0.510 242 G N 1.662 110.477 108.800 0.025 0.000 2.268 242 G HA2 0.106 4.132 3.960 0.110 0.000 0.240 242 G HA3 0.106 4.132 3.960 0.110 0.000 0.240 242 G C 1.141 176.092 174.900 0.086 0.000 1.010 242 G CA 1.030 46.154 45.100 0.040 0.000 0.618 242 G HN 2.648 nan 8.290 nan 0.000 0.516 243 A N -0.937 121.967 122.820 0.139 0.000 2.748 243 A HA 0.041 4.427 4.320 0.110 0.000 0.297 243 A C 1.300 179.046 177.584 0.271 0.000 1.508 243 A CA 1.964 54.186 52.037 0.308 0.000 0.799 243 A CB -1.960 17.224 19.000 0.306 0.000 1.011 243 A HN 2.485 nan 8.150 nan 0.000 0.500 244 S N -0.438 115.360 115.700 0.163 0.000 2.537 244 S HA 0.389 4.925 4.470 0.110 0.000 0.286 244 S C -0.492 174.220 174.600 0.187 0.000 1.299 244 S CA -0.472 57.804 58.200 0.127 0.000 1.067 244 S CB 0.635 63.876 63.200 0.067 0.000 0.864 244 S HN 0.292 nan 8.310 nan 0.000 0.494 245 P HA -0.063 nan 4.420 nan 0.000 0.218 245 P C 1.425 178.804 177.300 0.131 0.000 1.148 245 P CA 1.229 64.416 63.100 0.144 0.000 0.822 245 P CB -0.097 31.646 31.700 0.072 0.000 0.784 246 T N -0.652 113.954 114.554 0.086 0.000 2.684 246 T HA -0.165 4.251 4.350 0.110 0.000 0.267 246 T C 1.388 176.122 174.700 0.055 0.000 1.036 246 T CA 1.621 63.757 62.100 0.059 0.000 1.148 246 T CB -0.949 67.942 68.868 0.038 0.000 0.863 246 T HN 0.201 nan 8.240 nan 0.000 0.436 247 D N -0.117 120.309 120.400 0.043 0.000 2.097 247 D HA -0.050 4.656 4.640 0.110 0.000 0.197 247 D C 1.977 178.266 176.300 -0.018 0.000 0.984 247 D CA 1.067 55.056 54.000 -0.018 0.000 0.826 247 D CB -0.284 40.466 40.800 -0.084 0.000 0.973 247 D HN 0.367 nan 8.370 nan 0.000 0.460 248 Y N 1.277 121.607 120.300 0.050 0.000 2.181 248 Y HA -0.173 4.409 4.550 0.053 0.000 0.288 248 Y C 2.562 178.500 175.900 0.062 0.000 1.146 248 Y CA 0.575 58.717 58.100 0.071 0.000 1.164 248 Y CB -0.561 37.949 38.460 0.083 0.000 0.982 248 Y HN -0.191 nan 8.280 nan 0.000 0.515 249 V N 0.217 120.252 119.914 0.201 0.000 2.427 249 V HA -0.285 3.901 4.120 0.110 0.000 0.248 249 V C 2.051 178.194 176.094 0.083 0.000 1.051 249 V CA 1.829 64.201 62.300 0.121 0.000 1.048 249 V CB -0.596 31.273 31.823 0.077 0.000 0.666 249 V HN 0.429 nan 8.190 nan 0.000 0.456 250 N N 0.317 119.053 118.700 0.061 0.000 2.069 250 N HA -0.139 4.667 4.740 0.110 0.000 0.191 250 N C 1.780 177.304 175.510 0.025 0.000 1.031 250 N CA 1.459 54.527 53.050 0.031 0.000 0.852 250 N CB -0.500 37.995 38.487 0.013 0.000 1.018 250 N HN 0.337 nan 8.380 nan 0.000 0.423 251 V N 0.556 120.486 119.914 0.027 0.000 2.343 251 V HA -0.164 4.022 4.120 0.110 0.000 0.247 251 V C 2.407 178.518 176.094 0.029 0.000 1.051 251 V CA 1.112 63.420 62.300 0.013 0.000 1.036 251 V CB -0.466 31.356 31.823 -0.001 0.000 0.654 251 V HN 0.070 nan 8.190 nan 0.000 0.451 252 V N 0.518 120.479 119.914 0.078 0.000 2.295 252 V HA -0.301 3.885 4.120 0.110 0.000 0.246 252 V C 2.100 178.216 176.094 0.037 0.000 1.049 252 V CA 2.520 64.866 62.300 0.077 0.000 1.024 252 V CB -1.000 30.910 31.823 0.146 0.000 0.648 252 V HN 0.632 nan 8.190 nan 0.000 0.447 253 N N 0.111 118.833 118.700 0.036 0.000 2.166 253 N HA -0.160 4.646 4.740 0.110 0.000 0.186 253 N C 1.940 177.453 175.510 0.006 0.000 1.019 253 N CA 1.122 54.184 53.050 0.019 0.000 0.856 253 N CB -0.265 38.234 38.487 0.019 0.000 0.993 253 N HN 0.499 nan 8.380 nan 0.000 0.426 254 A N 0.504 123.325 122.820 0.002 0.000 1.908 254 A HA -0.215 4.171 4.320 0.110 0.000 0.218 254 A C 2.525 180.099 177.584 -0.017 0.000 1.181 254 A CA 1.233 53.265 52.037 -0.009 0.000 0.627 254 A CB -1.175 17.817 19.000 -0.013 0.000 0.818 254 A HN 0.557 nan 8.150 nan 0.000 0.445 255 c N -0.580 118.006 118.600 -0.023 0.000 2.446 255 c HA 0.031 4.667 4.570 0.110 0.000 0.277 255 c C 2.615 176.685 174.090 -0.032 0.000 1.275 255 c CA 1.038 57.343 56.329 -0.040 0.000 1.727 255 c CB -1.538 40.929 42.510 -0.071 0.000 2.010 255 c HN 0.589 nan 8.230 nan 0.000 0.486 256 L N 0.877 122.089 121.223 -0.018 0.000 2.191 256 L HA -0.121 4.285 4.340 0.110 0.000 0.212 256 L C 2.201 179.065 176.870 -0.010 0.000 1.103 256 L CA 1.764 56.597 54.840 -0.012 0.000 0.769 256 L CB -0.821 41.238 42.059 0.000 0.000 0.908 256 L HN 0.520 nan 8.230 nan 0.000 0.438 257 N N -1.067 117.627 118.700 -0.010 0.000 2.409 257 N HA -0.024 4.782 4.740 0.110 0.000 0.179 257 N C 0.042 175.545 175.510 -0.011 0.000 1.032 257 N CA 0.042 53.087 53.050 -0.009 0.000 0.898 257 N CB 0.507 38.990 38.487 -0.007 0.000 0.971 257 N HN 0.014 nan 8.380 nan 0.000 0.441 258 V N 1.710 121.615 119.914 -0.016 0.000 2.350 258 V HA 0.062 4.248 4.120 0.110 0.000 0.276 258 V C 0.898 176.981 176.094 -0.018 0.000 1.028 258 V CA -0.283 62.007 62.300 -0.017 0.000 0.860 258 V CB 1.469 33.281 31.823 -0.019 0.000 0.990 258 V HN 0.059 nan 8.190 nan 0.000 0.453 259 Q N 4.497 124.288 119.800 -0.014 0.000 2.077 259 Q HA -0.206 4.200 4.340 0.110 0.000 0.206 259 Q C 2.124 178.116 176.000 -0.012 0.000 0.989 259 Q CA 2.560 58.356 55.803 -0.012 0.000 0.853 259 Q CB -0.186 28.547 28.738 -0.009 0.000 0.907 259 Q HN 0.927 nan 8.270 nan 0.000 0.418 260 S N -1.623 114.069 115.700 -0.013 0.000 2.561 260 S HA -0.013 4.524 4.470 0.110 0.000 0.225 260 S C 0.949 175.545 174.600 -0.006 0.000 0.977 260 S CA 0.219 58.414 58.200 -0.009 0.000 0.926 260 S CB -0.834 62.357 63.200 -0.015 0.000 0.769 260 S HN 0.462 nan 8.310 nan 0.000 0.533 261 c N 3.908 122.498 118.600 -0.017 0.000 2.610 261 c HA 0.444 5.080 4.570 0.110 0.000 0.382 261 c C 2.028 176.083 174.090 -0.059 0.000 1.287 261 c CA -0.266 56.047 56.329 -0.028 0.000 1.640 261 c CB -1.238 41.246 42.510 -0.044 0.000 2.335 261 c HN 0.532 nan 8.230 nan 0.000 0.577 262 V N 5.153 125.037 119.914 -0.050 0.000 2.951 262 V HA 0.484 4.670 4.120 0.110 0.000 0.255 262 V C 1.070 176.919 176.094 -0.408 0.000 1.088 262 V CA 1.370 63.602 62.300 -0.112 0.000 1.109 262 V CB -1.058 30.787 31.823 0.037 0.000 0.724 262 V HN 1.205 nan 8.190 nan 0.000 0.471 263 G N -0.747 107.745 108.800 -0.512 0.000 2.340 263 G HA2 0.559 4.585 3.960 0.110 0.000 0.299 263 G HA3 0.559 4.585 3.960 0.110 0.000 0.299 263 G C -1.820 172.748 174.900 -0.554 0.000 1.291 263 G CA -0.585 43.976 45.100 -0.899 0.000 0.841 263 G HN 0.234 nan 8.290 nan 0.000 0.500 264 I N 0.245 120.486 120.570 -0.548 0.000 2.582 264 I HA 0.527 4.763 4.170 0.110 0.000 0.292 264 I C -0.627 175.398 176.117 -0.154 0.000 1.066 264 I CA -0.713 60.350 61.300 -0.396 0.000 1.053 264 I CB 2.818 40.345 38.000 -0.788 0.000 1.241 264 I HN 0.375 nan 8.210 nan 0.000 0.421 265 T N 4.730 119.295 114.554 0.019 0.000 2.809 265 T HA 0.456 4.872 4.350 0.110 0.000 0.284 265 T C -0.334 174.470 174.700 0.173 0.000 0.992 265 T CA -0.448 61.731 62.100 0.132 0.000 0.957 265 T CB 1.902 70.855 68.868 0.141 0.000 0.942 265 T HN 0.149 nan 8.240 nan 0.000 0.439 266 V N 3.290 123.344 119.914 0.233 0.000 2.567 266 V HA 0.284 4.470 4.120 0.110 0.000 0.289 266 V C 0.008 176.288 176.094 0.309 0.000 1.049 266 V CA -0.899 61.595 62.300 0.323 0.000 0.969 266 V CB 1.573 33.646 31.823 0.416 0.000 0.995 266 V HN 0.889 nan 8.190 nan 0.000 0.471 267 W N 5.679 127.058 121.300 0.132 0.000 1.606 267 W HA 0.489 5.149 4.660 0.000 0.000 0.455 267 W C 0.608 177.221 176.519 0.157 0.000 0.711 267 W CA 0.646 58.075 57.345 0.140 0.000 1.876 267 W CB 0.210 29.838 29.460 0.281 0.000 1.776 267 W HN 0.902 nan 8.180 nan 0.000 0.229 268 G N 0.337 109.073 108.800 -0.106 0.000 2.392 268 G HA2 -0.149 3.877 3.960 0.110 0.000 0.677 268 G HA3 -0.149 3.877 3.960 0.110 0.000 0.677 268 G C -0.582 174.300 174.900 -0.031 0.000 1.334 268 G CA -0.636 44.398 45.100 -0.110 0.000 0.961 268 G HN 0.097 nan 8.290 nan 0.000 0.616 269 V N 0.643 120.538 119.914 -0.033 0.000 2.484 269 V HA 0.620 4.806 4.120 0.110 0.000 0.236 269 V C 1.799 177.972 176.094 0.132 0.000 1.062 269 V CA 2.176 64.490 62.300 0.024 0.000 1.081 269 V CB -0.322 31.470 31.823 -0.051 0.000 0.751 269 V HN 1.937 nan 8.190 nan 0.000 0.484 270 A N -0.185 122.654 122.820 0.031 0.000 2.324 270 A HA 0.413 4.799 4.320 0.110 0.000 0.330 270 A C 0.733 178.285 177.584 -0.054 0.000 1.165 270 A CA -0.366 51.636 52.037 -0.058 0.000 0.813 270 A CB 0.647 19.371 19.000 -0.459 0.000 1.197 270 A HN 0.361 nan 8.150 nan 0.000 0.484 271 D N 2.499 122.880 120.400 -0.031 0.000 2.204 271 D HA -0.181 4.525 4.640 0.110 0.000 0.189 271 D C -0.617 175.657 176.300 -0.043 0.000 1.006 271 D CA 2.521 56.509 54.000 -0.019 0.000 0.855 271 D CB -1.217 39.569 40.800 -0.023 0.000 0.946 271 D HN 0.516 nan 8.370 nan 0.000 0.448 272 P HA -0.124 nan 4.420 nan 0.000 0.220 272 P C 0.426 177.704 177.300 -0.037 0.000 1.144 272 P CA 1.297 64.358 63.100 -0.065 0.000 0.800 272 P CB 0.047 31.692 31.700 -0.092 0.000 0.772 273 D N -0.749 119.630 120.400 -0.034 0.000 2.349 273 D HA 0.030 4.736 4.640 0.110 0.000 0.214 273 D C 0.847 177.174 176.300 0.045 0.000 1.063 273 D CA 0.263 54.263 54.000 0.000 0.000 0.847 273 D CB 0.091 40.885 40.800 -0.011 0.000 0.933 273 D HN 0.143 nan 8.370 nan 0.000 0.513 274 S N 0.910 116.640 115.700 0.051 0.000 2.576 274 S HA 0.025 4.561 4.470 0.110 0.000 0.276 274 S C 1.394 176.073 174.600 0.131 0.000 1.339 274 S CA -0.824 57.443 58.200 0.112 0.000 1.039 274 S CB 0.567 63.790 63.200 0.038 0.000 0.902 274 S HN 0.382 nan 8.310 nan 0.000 0.516 275 W N 4.610 125.980 121.300 0.117 0.000 2.721 275 W HA 0.123 4.819 4.660 0.060 0.000 0.245 275 W C 0.171 176.723 176.519 0.055 0.000 1.276 275 W CA -0.050 57.353 57.345 0.096 0.000 1.342 275 W CB -0.675 28.873 29.460 0.145 0.000 1.135 275 W HN 0.658 nan 8.180 nan 0.000 0.654 276 R N 0.353 120.502 120.500 -0.584 0.000 2.772 276 R HA 0.369 4.775 4.340 0.110 0.000 0.358 276 R C 1.513 177.640 176.300 -0.288 0.000 1.143 276 R CA 0.328 56.072 56.100 -0.595 0.000 1.153 276 R CB 0.382 30.103 30.300 -0.965 0.000 1.329 276 R HN -0.038 nan 8.270 nan 0.000 0.615 277 A N 1.291 124.022 122.820 -0.149 0.000 1.958 277 A HA -0.271 4.115 4.320 0.110 0.000 0.221 277 A C 2.155 179.691 177.584 -0.079 0.000 1.178 277 A CA 2.443 54.431 52.037 -0.083 0.000 0.642 277 A CB -0.388 18.585 19.000 -0.044 0.000 0.816 277 A HN 0.509 nan 8.150 nan 0.000 0.453 278 S N -0.538 115.110 115.700 -0.087 0.000 2.469 278 S HA -0.126 4.410 4.470 0.110 0.000 0.238 278 S C 1.482 176.042 174.600 -0.066 0.000 0.998 278 S CA 1.700 59.860 58.200 -0.067 0.000 0.957 278 S CB -1.128 62.035 63.200 -0.062 0.000 0.764 278 S HN 0.880 nan 8.310 nan 0.000 0.514 279 T N -0.882 113.617 114.554 -0.091 0.000 3.122 279 T HA 0.185 4.601 4.350 0.110 0.000 0.250 279 T C 0.719 175.398 174.700 -0.035 0.000 1.067 279 T CA 0.340 62.399 62.100 -0.069 0.000 0.966 279 T CB -1.002 67.806 68.868 -0.100 0.000 1.002 279 T HN 0.792 nan 8.240 nan 0.000 0.542 280 T N 1.181 115.717 114.554 -0.030 0.000 3.290 280 T HA -0.115 4.302 4.350 0.110 0.000 0.422 280 T C -1.146 173.582 174.700 0.047 0.000 0.771 280 T CA 0.628 62.730 62.100 0.003 0.000 2.100 280 T CB -1.577 67.293 68.868 0.004 0.000 1.676 280 T HN 0.420 nan 8.240 nan 0.000 0.613 281 P HA 0.310 nan 4.420 nan 0.000 0.255 281 P C 0.694 178.162 177.300 0.280 0.000 1.248 281 P CA -0.240 62.943 63.100 0.139 0.000 0.807 281 P CB 0.401 32.146 31.700 0.075 0.000 1.150 282 L N -0.869 120.490 121.223 0.226 0.000 2.492 282 L HA 0.352 4.758 4.340 0.110 0.000 0.263 282 L C 2.067 179.034 176.870 0.161 0.000 1.062 282 L CA -1.064 53.935 54.840 0.265 0.000 0.817 282 L CB 0.460 42.653 42.059 0.223 0.000 1.441 282 L HN -0.263 nan 8.230 nan 0.000 0.493 283 L N -0.552 120.758 121.223 0.144 0.000 2.446 283 L HA 0.133 4.539 4.340 0.110 0.000 0.219 283 L C -0.328 176.436 176.870 -0.177 0.000 1.116 283 L CA 0.578 55.402 54.840 -0.026 0.000 0.844 283 L CB 0.023 42.137 42.059 0.091 0.000 0.970 283 L HN 0.242 nan 8.230 nan 0.000 0.457 284 F N 0.124 120.093 119.950 0.030 0.000 2.508 284 F HA 0.271 4.854 4.527 0.094 0.000 0.325 284 F C 0.372 176.133 175.800 -0.065 0.000 1.090 284 F CA -1.807 56.182 58.000 -0.019 0.000 0.945 284 F CB 1.121 40.131 39.000 0.017 0.000 1.156 284 F HN -0.074 nan 8.300 nan 0.000 0.463 285 D N 0.512 120.944 120.400 0.053 0.000 2.440 285 D HA 0.247 4.953 4.640 0.110 0.000 0.269 285 D C 1.503 177.721 176.300 -0.137 0.000 1.249 285 D CA -0.403 53.580 54.000 -0.028 0.000 1.055 285 D CB 0.022 40.806 40.800 -0.027 0.000 1.104 285 D HN 0.586 nan 8.370 nan 0.000 0.561 286 G N -1.204 107.511 108.800 -0.141 0.000 2.470 286 G HA2 -0.293 3.733 3.960 0.110 0.000 0.220 286 G HA3 -0.293 3.733 3.960 0.110 0.000 0.220 286 G C 1.184 175.932 174.900 -0.254 0.000 1.121 286 G CA 0.635 45.605 45.100 -0.218 0.000 0.766 286 G HN 0.563 nan 8.290 nan 0.000 0.553 287 N N -0.732 117.897 118.700 -0.117 0.000 2.251 287 N HA 0.146 4.952 4.740 0.110 0.000 0.217 287 N C 0.115 175.733 175.510 0.179 0.000 1.124 287 N CA -0.817 52.248 53.050 0.025 0.000 0.843 287 N CB -0.428 38.091 38.487 0.053 0.000 1.024 287 N HN 0.177 nan 8.380 nan 0.000 0.501 288 F N -1.625 118.372 119.950 0.078 0.000 3.057 288 F HA -0.309 4.283 4.527 0.107 0.000 0.287 288 F C -0.361 175.572 175.800 0.221 0.000 0.834 288 F CA 0.210 58.281 58.000 0.118 0.000 1.147 288 F CB -2.174 36.839 39.000 0.022 0.000 1.245 288 F HN 0.135 nan 8.300 nan 0.000 0.509 289 N N 1.672 120.536 118.700 0.273 0.000 2.443 289 N HA 0.387 5.193 4.740 0.110 0.000 0.295 289 N C -2.507 173.006 175.510 0.004 0.000 1.076 289 N CA -1.759 51.390 53.050 0.166 0.000 0.919 289 N CB 1.016 39.539 38.487 0.060 0.000 1.176 289 N HN -0.168 nan 8.380 nan 0.000 0.487 290 P HA 0.038 nan 4.420 nan 0.000 0.268 290 P C -0.945 176.128 177.300 -0.379 0.000 1.205 290 P CA 0.191 62.802 63.100 -0.816 0.000 0.771 290 P CB 0.995 32.154 31.700 -0.903 0.000 0.858 291 K N 3.683 123.875 120.400 -0.347 0.000 2.109 291 K HA 0.278 4.665 4.320 0.110 0.000 0.243 291 K C -1.560 174.978 176.600 -0.104 0.000 1.006 291 K CA -1.873 54.319 56.287 -0.158 0.000 0.917 291 K CB -0.086 32.347 32.500 -0.111 0.000 1.081 291 K HN 0.159 nan 8.250 nan 0.000 0.468 292 P HA -0.285 nan 4.420 nan 0.000 0.217 292 P C 0.750 178.031 177.300 -0.032 0.000 1.151 292 P CA 1.620 64.702 63.100 -0.030 0.000 0.849 292 P CB 0.107 31.801 31.700 -0.010 0.000 0.787 293 A N -1.847 120.947 122.820 -0.044 0.000 1.933 293 A HA -0.239 4.147 4.320 0.110 0.000 0.218 293 A C 2.245 179.734 177.584 -0.158 0.000 1.175 293 A CA 1.453 53.446 52.037 -0.073 0.000 0.628 293 A CB -1.836 17.097 19.000 -0.111 0.000 0.814 293 A HN 0.181 nan 8.150 nan 0.000 0.444 294 Y N 1.491 121.611 120.300 -0.299 0.000 2.145 294 Y HA -0.234 4.378 4.550 0.102 0.000 0.286 294 Y C 2.235 177.996 175.900 -0.231 0.000 1.145 294 Y CA 2.201 60.102 58.100 -0.331 0.000 1.148 294 Y CB -0.173 38.003 38.460 -0.473 0.000 0.981 294 Y HN 0.347 nan 8.280 nan 0.000 0.507 295 N N 0.356 119.055 118.700 -0.002 0.000 2.166 295 N HA -0.161 4.645 4.740 0.110 0.000 0.186 295 N C 1.943 177.405 175.510 -0.079 0.000 1.019 295 N CA 1.327 54.363 53.050 -0.024 0.000 0.856 295 N CB -0.727 37.760 38.487 -0.001 0.000 0.993 295 N HN 0.506 nan 8.380 nan 0.000 0.426 296 A N 1.175 123.953 122.820 -0.070 0.000 1.933 296 A HA -0.035 4.351 4.320 0.110 0.000 0.218 296 A C 2.312 179.854 177.584 -0.071 0.000 1.175 296 A CA 0.795 52.804 52.037 -0.047 0.000 0.628 296 A CB -0.533 18.462 19.000 -0.009 0.000 0.814 296 A HN 0.194 nan 8.150 nan 0.000 0.444 297 I N -0.777 119.710 120.570 -0.138 0.000 2.286 297 I HA -0.176 4.060 4.170 0.110 0.000 0.245 297 I C 2.341 178.344 176.117 -0.189 0.000 1.104 297 I CA 0.852 62.063 61.300 -0.149 0.000 1.397 297 I CB -0.308 37.553 38.000 -0.232 0.000 1.072 297 I HN 0.138 nan 8.210 nan 0.000 0.417 298 V N 0.626 120.370 119.914 -0.283 0.000 2.287 298 V HA -0.317 3.869 4.120 0.110 0.000 0.248 298 V C 2.544 178.573 176.094 -0.109 0.000 1.053 298 V CA 1.938 64.107 62.300 -0.220 0.000 1.027 298 V CB -0.698 31.009 31.823 -0.194 0.000 0.646 298 V HN 0.514 nan 8.190 nan 0.000 0.447 299 Q N -0.057 119.694 119.800 -0.081 0.000 2.084 299 Q HA -0.269 4.137 4.340 0.110 0.000 0.202 299 Q C 2.032 178.012 176.000 -0.034 0.000 0.978 299 Q CA 2.381 58.156 55.803 -0.045 0.000 0.844 299 Q CB -0.398 28.321 28.738 -0.032 0.000 0.898 299 Q HN 0.752 nan 8.270 nan 0.000 0.426 300 D N -0.237 120.143 120.400 -0.034 0.000 2.144 300 D HA -0.112 4.594 4.640 0.110 0.000 0.199 300 D C 1.913 178.205 176.300 -0.013 0.000 0.984 300 D CA 0.877 54.869 54.000 -0.014 0.000 0.834 300 D CB -0.104 40.695 40.800 -0.001 0.000 0.955 300 D HN 0.286 nan 8.370 nan 0.000 0.465 301 L N -0.319 120.888 121.223 -0.026 0.000 2.492 301 L HA 0.065 4.471 4.340 0.110 0.000 0.223 301 L C 0.760 177.619 176.870 -0.019 0.000 1.132 301 L CA -0.091 54.738 54.840 -0.017 0.000 0.850 301 L CB -0.241 41.802 42.059 -0.027 0.000 0.966 301 L HN 0.014 nan 8.230 nan 0.000 0.454 302 Q N 1.373 121.158 119.800 -0.025 0.000 2.255 302 Q HA 0.360 4.766 4.340 0.110 0.000 0.280 302 Q C -0.014 175.980 176.000 -0.011 0.000 1.068 302 Q CA 0.926 56.718 55.803 -0.019 0.000 0.911 302 Q CB 0.540 29.266 28.738 -0.021 0.000 1.157 302 Q HN 0.327 nan 8.270 nan 0.000 0.380 303 Q N 0.000 119.795 119.800 -0.008 0.000 2.315 303 Q HA 0.000 4.406 4.340 0.110 0.000 0.214 303 Q CA 0.000 nan 55.803 nan 0.000 1.022 303 Q CB 0.000 nan 28.738 nan 0.000 1.108 303 Q HN 0.000 nan 8.270 nan 0.000 0.481