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 3l7o_1_A DATA FIRST_RESID 2 DATA SEQUENCE EELKKIAGVR AAQYVEDGMI VGLGTGSTAY YFVEEVGRRV QEEGLQVIGV DATA SEQUENCE TTSSRTTAQA QALGIPLKSI DEVDSVDVTV DGADEVDPNF NGIKGGGGAL DATA SEQUENCE LMEKIVGTLT KDYIWVVDES KMVDTLGAFR LPVEVVQYGA ERLFREFEKK DATA SEQUENCE GYKPSFREYD GVRFVTDMKN FIIDLDLGSI PDPIAFGNML DHQVGVVEHG DATA SEQUENCE LFNGMVNRVI VAXXXGVRIL EANK 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 E HA 0.000 nan 4.350 nan 0.000 0.291 2 E C 0.000 176.547 176.600 -0.088 0.000 1.382 2 E CA 0.000 56.400 56.400 -0.001 0.000 0.976 2 E CB 0.000 29.713 29.700 0.022 0.000 0.812 3 E N 0.996 121.151 120.200 -0.075 0.000 2.077 3 E HA -0.086 4.263 4.350 -0.001 0.000 0.193 3 E C 1.924 178.448 176.600 -0.127 0.000 0.989 3 E CA 1.467 57.801 56.400 -0.110 0.000 0.800 3 E CB 0.032 29.695 29.700 -0.062 0.000 0.746 3 E HN 0.251 nan 8.360 nan 0.000 0.452 4 L N 1.036 122.213 121.223 -0.076 0.000 2.093 4 L HA -0.170 4.170 4.340 -0.001 0.000 0.208 4 L C 2.335 179.164 176.870 -0.068 0.000 1.085 4 L CA 1.179 55.986 54.840 -0.056 0.000 0.755 4 L CB -0.346 41.698 42.059 -0.025 0.000 0.904 4 L HN 0.032 nan 8.230 nan 0.000 0.435 5 K N 0.330 120.685 120.400 -0.075 0.000 2.057 5 K HA -0.222 4.097 4.320 -0.001 0.000 0.207 5 K C 2.169 178.661 176.600 -0.181 0.000 1.049 5 K CA 1.331 57.602 56.287 -0.026 0.000 0.931 5 K CB -0.130 32.442 32.500 0.119 0.000 0.714 5 K HN 0.185 nan 8.250 nan 0.000 0.440 6 K N 1.432 121.489 120.400 -0.571 0.000 2.057 6 K HA -0.106 4.213 4.320 -0.001 0.000 0.206 6 K C 2.050 178.511 176.600 -0.232 0.000 1.050 6 K CA 1.082 56.876 56.287 -0.822 0.000 0.935 6 K CB -0.060 31.926 32.500 -0.856 0.000 0.715 6 K HN 0.018 nan 8.250 nan 0.000 0.439 7 I N 1.115 121.594 120.570 -0.152 0.000 2.208 7 I HA -0.294 3.876 4.170 -0.001 0.000 0.245 7 I C 2.437 178.561 176.117 0.011 0.000 1.097 7 I CA 1.300 62.570 61.300 -0.050 0.000 1.363 7 I CB -0.286 37.689 38.000 -0.041 0.000 1.051 7 I HN 0.294 nan 8.210 nan 0.000 0.413 8 A N 0.634 123.466 122.820 0.019 0.000 1.873 8 A HA -0.115 4.205 4.320 -0.001 0.000 0.215 8 A C 2.448 180.111 177.584 0.132 0.000 1.186 8 A CA 1.827 53.905 52.037 0.070 0.000 0.616 8 A CB -1.450 17.587 19.000 0.063 0.000 0.823 8 A HN 0.451 nan 8.150 nan 0.000 0.442 9 G N -0.652 108.253 108.800 0.175 0.000 2.422 9 G HA2 -0.101 3.858 3.960 -0.001 0.000 0.218 9 G HA3 -0.101 3.858 3.960 -0.001 0.000 0.218 9 G C 1.495 176.569 174.900 0.291 0.000 1.146 9 G CA 1.251 46.527 45.100 0.293 0.000 0.769 9 G HN 0.316 nan 8.290 nan 0.000 0.547 10 V N 0.834 120.857 119.914 0.183 0.000 2.358 10 V HA -0.113 4.006 4.120 -0.001 0.000 0.246 10 V C 2.786 178.971 176.094 0.152 0.000 1.047 10 V CA 2.016 64.399 62.300 0.140 0.000 1.035 10 V CB -0.385 31.478 31.823 0.067 0.000 0.658 10 V HN 0.351 nan 8.190 nan 0.000 0.452 11 R N 1.354 121.934 120.500 0.134 0.000 2.096 11 R HA -0.090 4.249 4.340 -0.001 0.000 0.235 11 R C 2.055 178.489 176.300 0.223 0.000 1.127 11 R CA 1.894 58.072 56.100 0.129 0.000 0.968 11 R CB -0.922 29.442 30.300 0.106 0.000 0.861 11 R HN 0.442 nan 8.270 nan 0.000 0.440 12 A N -0.082 122.907 122.820 0.282 0.000 2.067 12 A HA 0.075 4.395 4.320 -0.001 0.000 0.219 12 A C 2.201 180.095 177.584 0.517 0.000 1.158 12 A CA 1.357 53.613 52.037 0.365 0.000 0.661 12 A CB -0.698 18.405 19.000 0.172 0.000 0.801 12 A HN 0.454 nan 8.150 nan 0.000 0.452 13 A N -0.708 122.418 122.820 0.510 0.000 2.119 13 A HA -0.083 4.237 4.320 -0.001 0.000 0.217 13 A C 1.909 179.645 177.584 0.252 0.000 1.153 13 A CA 1.134 53.440 52.037 0.448 0.000 0.692 13 A CB -0.401 18.697 19.000 0.163 0.000 0.799 13 A HN 0.646 nan 8.150 nan 0.000 0.458 14 Q N -1.520 118.373 119.800 0.155 0.000 2.364 14 Q HA -0.158 4.181 4.340 -0.001 0.000 0.207 14 Q C 0.956 176.897 176.000 -0.100 0.000 0.970 14 Q CA 1.236 57.029 55.803 -0.017 0.000 0.888 14 Q CB -0.294 28.368 28.738 -0.126 0.000 0.951 14 Q HN 0.899 nan 8.270 nan 0.000 0.469 15 Y N -0.493 119.870 120.300 0.105 0.000 2.571 15 Y HA -0.026 4.524 4.550 -0.001 0.000 0.294 15 Y C 0.666 176.627 175.900 0.102 0.000 1.141 15 Y CA -0.080 58.072 58.100 0.086 0.000 1.308 15 Y CB 0.462 38.962 38.460 0.068 0.000 1.002 15 Y HN -0.153 nan 8.280 nan 0.000 0.551 16 V N 1.906 121.968 119.914 0.247 0.000 2.461 16 V HA 0.131 4.251 4.120 -0.001 0.000 0.275 16 V C -0.149 176.001 176.094 0.095 0.000 1.047 16 V CA -0.662 61.749 62.300 0.186 0.000 0.955 16 V CB 1.022 32.962 31.823 0.195 0.000 0.988 16 V HN 0.183 nan 8.190 nan 0.000 0.471 17 E N 2.377 122.623 120.200 0.076 0.000 2.336 17 E HA 0.368 4.717 4.350 -0.001 0.000 0.267 17 E C -1.215 175.407 176.600 0.035 0.000 0.906 17 E CA -1.062 55.363 56.400 0.042 0.000 0.781 17 E CB 1.551 31.272 29.700 0.035 0.000 1.261 17 E HN 0.543 nan 8.360 nan 0.000 0.436 18 D N 0.172 120.584 120.400 0.021 0.000 2.548 18 D HA 0.088 4.728 4.640 -0.001 0.000 0.231 18 D C 1.113 177.425 176.300 0.020 0.000 1.142 18 D CA 2.087 56.097 54.000 0.016 0.000 0.866 18 D CB 0.737 41.542 40.800 0.010 0.000 1.190 18 D HN 0.734 nan 8.370 nan 0.000 0.469 19 G N 1.857 110.669 108.800 0.019 0.000 2.179 19 G HA2 -0.302 3.658 3.960 -0.001 0.000 0.260 19 G HA3 -0.302 3.658 3.960 -0.001 0.000 0.260 19 G C 0.591 175.507 174.900 0.027 0.000 0.977 19 G CA 0.426 45.537 45.100 0.020 0.000 0.641 19 G HN 0.476 nan 8.290 nan 0.000 0.533 20 M N 0.834 120.456 119.600 0.037 0.000 2.247 20 M HA 0.463 4.942 4.480 -0.001 0.000 0.326 20 M C 0.511 176.839 176.300 0.047 0.000 1.134 20 M CA -0.368 54.961 55.300 0.047 0.000 1.136 20 M CB 0.734 33.375 32.600 0.068 0.000 1.454 20 M HN -0.051 nan 8.290 nan 0.000 0.467 21 I N 2.454 123.053 120.570 0.048 0.000 2.331 21 I HA 0.331 4.501 4.170 -0.001 0.000 0.292 21 I C -0.410 175.751 176.117 0.073 0.000 0.998 21 I CA -0.465 60.864 61.300 0.049 0.000 1.267 21 I CB 0.885 38.907 38.000 0.036 0.000 1.386 21 I HN 0.303 nan 8.210 nan 0.000 0.476 22 V N 5.111 125.079 119.914 0.091 0.000 2.531 22 V HA 0.551 4.671 4.120 -0.001 0.000 0.301 22 V C 0.584 176.772 176.094 0.156 0.000 1.034 22 V CA -0.788 61.600 62.300 0.146 0.000 0.865 22 V CB 1.809 33.741 31.823 0.181 0.000 0.995 22 V HN 0.912 nan 8.190 nan 0.000 0.424 23 G N 4.490 113.385 108.800 0.158 0.000 2.403 23 G HA2 0.575 4.535 3.960 -0.001 0.000 0.259 23 G HA3 0.575 4.535 3.960 -0.001 0.000 0.259 23 G C -0.715 174.330 174.900 0.242 0.000 1.244 23 G CA -0.342 44.851 45.100 0.155 0.000 0.849 23 G HN 0.614 nan 8.290 nan 0.000 0.532 24 L N 2.929 124.283 121.223 0.219 0.000 2.342 24 L HA 0.530 4.870 4.340 -0.001 0.000 0.276 24 L C 0.908 177.898 176.870 0.200 0.000 0.997 24 L CA -0.720 54.291 54.840 0.285 0.000 0.838 24 L CB 1.622 43.793 42.059 0.186 0.000 1.224 24 L HN 0.698 nan 8.230 nan 0.000 0.416 25 G N 1.517 110.442 108.800 0.208 0.000 2.857 25 G HA2 0.776 4.736 3.960 -0.001 0.000 0.217 25 G HA3 0.776 4.736 3.960 -0.001 0.000 0.217 25 G C -0.436 174.533 174.900 0.115 0.000 1.357 25 G CA -0.126 45.055 45.100 0.136 0.000 1.033 25 G HN 0.471 nan 8.290 nan 0.000 0.571 26 T N -4.336 110.260 114.554 0.070 0.000 2.864 26 T HA 0.792 5.141 4.350 -0.001 0.000 0.299 26 T C -0.239 174.472 174.700 0.018 0.000 1.166 26 T CA -0.020 62.119 62.100 0.064 0.000 1.007 26 T CB 1.911 70.805 68.868 0.042 0.000 1.219 26 T HN 2.248 nan 8.240 nan 0.000 0.506 27 G N -0.297 108.520 108.800 0.029 0.000 2.337 27 G HA2 0.341 4.300 3.960 -0.001 0.000 0.310 27 G HA3 0.341 4.300 3.960 -0.001 0.000 0.310 27 G C 0.328 175.243 174.900 0.024 0.000 1.534 27 G CA 0.154 45.242 45.100 -0.020 0.000 0.982 27 G HN 0.977 nan 8.290 nan 0.000 0.672 28 S N -1.046 114.650 115.700 -0.007 0.000 2.382 28 S HA -0.097 4.373 4.470 -0.001 0.000 0.228 28 S C 2.341 177.011 174.600 0.116 0.000 1.027 28 S CA 2.839 61.045 58.200 0.010 0.000 0.991 28 S CB -0.187 63.013 63.200 0.001 0.000 0.823 28 S HN 0.791 nan 8.310 nan 0.000 0.469 29 T N 1.237 115.877 114.554 0.143 0.000 2.976 29 T HA 0.290 4.640 4.350 -0.001 0.000 0.257 29 T C 2.072 176.941 174.700 0.282 0.000 1.051 29 T CA 0.806 63.063 62.100 0.262 0.000 1.141 29 T CB -0.461 68.499 68.868 0.153 0.000 0.881 29 T HN 0.427 nan 8.240 nan 0.000 0.461 30 A N 0.692 123.617 122.820 0.174 0.000 2.015 30 A HA -0.057 4.262 4.320 -0.001 0.000 0.219 30 A C 1.977 179.706 177.584 0.242 0.000 1.163 30 A CA 1.099 53.253 52.037 0.196 0.000 0.646 30 A CB -1.005 18.053 19.000 0.096 0.000 0.806 30 A HN 0.575 nan 8.150 nan 0.000 0.448 31 Y N -0.549 119.759 120.300 0.013 0.000 2.193 31 Y HA -0.326 4.224 4.550 -0.000 0.000 0.285 31 Y C 1.964 177.795 175.900 -0.115 0.000 1.166 31 Y CA 2.202 60.236 58.100 -0.110 0.000 1.181 31 Y CB -0.411 37.853 38.460 -0.327 0.000 0.976 31 Y HN 0.424 nan 8.280 nan 0.000 0.520 32 Y N -1.467 118.957 120.300 0.206 0.000 2.352 32 Y HA -0.189 4.361 4.550 -0.001 0.000 0.292 32 Y C 2.218 178.157 175.900 0.066 0.000 1.136 32 Y CA 1.403 59.575 58.100 0.120 0.000 1.227 32 Y CB -1.016 37.542 38.460 0.164 0.000 0.991 32 Y HN 0.329 nan 8.280 nan 0.000 0.545 33 F N -0.188 119.836 119.950 0.123 0.000 2.113 33 F HA -0.159 4.367 4.527 -0.001 0.000 0.297 33 F C 1.979 177.778 175.800 -0.001 0.000 1.103 33 F CA 1.194 59.239 58.000 0.075 0.000 1.248 33 F CB -0.749 38.301 39.000 0.083 0.000 0.999 33 F HN -0.189 nan 8.300 nan 0.000 0.475 34 V N 0.997 120.760 119.914 -0.251 0.000 2.407 34 V HA -0.246 3.874 4.120 -0.001 0.000 0.248 34 V C 2.466 178.323 176.094 -0.395 0.000 1.055 34 V CA 2.098 64.148 62.300 -0.416 0.000 1.049 34 V CB -0.754 30.936 31.823 -0.221 0.000 0.662 34 V HN 0.329 nan 8.190 nan 0.000 0.455 35 E N 0.002 119.989 120.200 -0.354 0.000 2.118 35 E HA -0.253 4.097 4.350 -0.001 0.000 0.195 35 E C 2.225 178.727 176.600 -0.163 0.000 0.992 35 E CA 1.513 57.764 56.400 -0.247 0.000 0.804 35 E CB -0.112 29.492 29.700 -0.160 0.000 0.741 35 E HN 0.679 nan 8.360 nan 0.000 0.458 36 E N 0.639 120.743 120.200 -0.161 0.000 2.072 36 E HA -0.088 4.261 4.350 -0.001 0.000 0.190 36 E C 2.113 178.597 176.600 -0.194 0.000 0.982 36 E CA 0.681 57.009 56.400 -0.121 0.000 0.803 36 E CB -0.132 29.532 29.700 -0.060 0.000 0.755 36 E HN -0.013 nan 8.360 nan 0.000 0.453 37 V N 0.457 120.153 119.914 -0.363 0.000 2.332 37 V HA -0.237 3.883 4.120 -0.001 0.000 0.248 37 V C 2.314 178.295 176.094 -0.189 0.000 1.055 37 V CA 2.022 64.135 62.300 -0.312 0.000 1.038 37 V CB -1.178 30.363 31.823 -0.469 0.000 0.651 37 V HN 0.499 nan 8.190 nan 0.000 0.450 38 G N -0.729 107.957 108.800 -0.190 0.000 2.402 38 G HA2 -0.270 3.690 3.960 -0.001 0.000 0.216 38 G HA3 -0.270 3.690 3.960 -0.001 0.000 0.216 38 G C 1.726 176.575 174.900 -0.086 0.000 1.162 38 G CA 0.796 45.822 45.100 -0.123 0.000 0.777 38 G HN 0.408 nan 8.290 nan 0.000 0.539 39 R N 0.375 120.826 120.500 -0.082 0.000 2.081 39 R HA -0.022 4.317 4.340 -0.001 0.000 0.235 39 R C 2.713 178.986 176.300 -0.045 0.000 1.131 39 R CA 1.129 57.198 56.100 -0.052 0.000 0.960 39 R CB -0.226 30.051 30.300 -0.039 0.000 0.856 39 R HN 0.276 nan 8.270 nan 0.000 0.436 40 R N -0.360 120.107 120.500 -0.055 0.000 2.120 40 R HA -0.071 4.269 4.340 -0.001 0.000 0.234 40 R C 2.255 178.532 176.300 -0.037 0.000 1.123 40 R CA 1.281 57.355 56.100 -0.042 0.000 0.975 40 R CB -0.142 30.130 30.300 -0.046 0.000 0.866 40 R HN 0.104 nan 8.270 nan 0.000 0.446 41 V N 1.062 120.948 119.914 -0.047 0.000 2.358 41 V HA -0.241 3.878 4.120 -0.001 0.000 0.246 41 V C 2.150 178.228 176.094 -0.027 0.000 1.047 41 V CA 1.721 64.000 62.300 -0.036 0.000 1.035 41 V CB -0.370 31.428 31.823 -0.042 0.000 0.658 41 V HN 0.348 nan 8.190 nan 0.000 0.452 42 Q N -0.836 118.947 119.800 -0.029 0.000 2.123 42 Q HA -0.130 4.210 4.340 -0.001 0.000 0.199 42 Q C 2.033 178.023 176.000 -0.016 0.000 0.966 42 Q CA 1.222 57.013 55.803 -0.021 0.000 0.845 42 Q CB 0.063 28.788 28.738 -0.021 0.000 0.907 42 Q HN 0.537 nan 8.270 nan 0.000 0.439 43 E N -0.451 119.739 120.200 -0.018 0.000 2.434 43 E HA 0.049 4.399 4.350 -0.001 0.000 0.207 43 E C 0.470 177.063 176.600 -0.012 0.000 0.929 43 E CA 0.409 56.801 56.400 -0.013 0.000 1.001 43 E CB 0.837 30.529 29.700 -0.013 0.000 1.016 43 E HN 0.339 nan 8.360 nan 0.000 0.502 44 E N -0.267 119.924 120.200 -0.014 0.000 2.630 44 E HA 0.232 4.581 4.350 -0.001 0.000 0.218 44 E C 0.439 177.032 176.600 -0.011 0.000 0.977 44 E CA 0.221 56.614 56.400 -0.012 0.000 1.038 44 E CB 1.298 30.990 29.700 -0.013 0.000 1.051 44 E HN 0.198 nan 8.360 nan 0.000 0.487 45 G N 2.305 111.098 108.800 -0.011 0.000 2.160 45 G HA2 -0.294 3.666 3.960 -0.001 0.000 0.251 45 G HA3 -0.294 3.666 3.960 -0.001 0.000 0.251 45 G C 0.110 175.005 174.900 -0.009 0.000 1.008 45 G CA 0.380 45.474 45.100 -0.009 0.000 0.724 45 G HN 0.244 nan 8.290 nan 0.000 0.514 46 L N 0.482 121.697 121.223 -0.013 0.000 2.453 46 L HA 0.522 4.862 4.340 -0.001 0.000 0.272 46 L C 0.127 176.992 176.870 -0.009 0.000 1.182 46 L CA 0.029 54.862 54.840 -0.011 0.000 0.858 46 L CB 0.753 42.801 42.059 -0.018 0.000 1.120 46 L HN 0.221 nan 8.230 nan 0.000 0.474 47 Q N 5.812 125.611 119.800 -0.002 0.000 2.368 47 Q HA 0.573 4.913 4.340 -0.001 0.000 0.263 47 Q C -0.862 175.142 176.000 0.006 0.000 1.009 47 Q CA -0.355 55.448 55.803 0.000 0.000 0.818 47 Q CB 1.694 30.434 28.738 0.003 0.000 1.239 47 Q HN 0.612 nan 8.270 nan 0.000 0.464 48 V N -0.783 119.134 119.914 0.005 0.000 3.181 48 V HA 0.692 4.811 4.120 -0.001 0.000 0.308 48 V C -0.907 175.194 176.094 0.013 0.000 1.214 48 V CA -1.085 61.224 62.300 0.014 0.000 1.053 48 V CB 2.601 34.434 31.823 0.017 0.000 1.069 48 V HN 0.400 nan 8.190 nan 0.000 0.441 49 I N 1.961 122.544 120.570 0.022 0.000 2.436 49 I HA 0.764 4.933 4.170 -0.001 0.000 0.289 49 I C 0.712 176.850 176.117 0.034 0.000 1.010 49 I CA -0.318 60.995 61.300 0.022 0.000 1.098 49 I CB 1.089 39.102 38.000 0.022 0.000 1.266 49 I HN 1.057 nan 8.210 nan 0.000 0.434 50 G N 4.983 113.803 108.800 0.033 0.000 2.412 50 G HA2 0.611 4.571 3.960 -0.001 0.000 0.318 50 G HA3 0.611 4.571 3.960 -0.001 0.000 0.318 50 G C -1.098 173.832 174.900 0.050 0.000 1.146 50 G CA -0.372 44.758 45.100 0.050 0.000 0.882 50 G HN 0.320 nan 8.290 nan 0.000 0.501 51 V N 1.509 121.462 119.914 0.066 0.000 2.482 51 V HA 0.480 4.600 4.120 -0.001 0.000 0.295 51 V C 0.424 176.562 176.094 0.073 0.000 1.026 51 V CA -0.685 61.650 62.300 0.057 0.000 0.856 51 V CB 1.351 33.204 31.823 0.050 0.000 1.001 51 V HN 1.105 nan 8.190 nan 0.000 0.424 52 T N 0.248 114.842 114.554 0.066 0.000 2.927 52 T HA 0.399 4.749 4.350 -0.001 0.000 0.281 52 T C 0.946 175.695 174.700 0.083 0.000 0.998 52 T CA 0.208 62.356 62.100 0.079 0.000 1.019 52 T CB 1.691 70.598 68.868 0.065 0.000 1.061 52 T HN 0.738 nan 8.240 nan 0.000 0.518 53 T N -2.386 112.225 114.554 0.095 0.000 3.069 53 T HA 0.368 4.718 4.350 -0.001 0.000 0.252 53 T C 0.539 175.298 174.700 0.098 0.000 1.053 53 T CA -0.031 62.131 62.100 0.103 0.000 0.964 53 T CB -0.075 68.867 68.868 0.123 0.000 1.005 53 T HN 0.790 nan 8.240 nan 0.000 0.532 54 S N 0.334 116.086 115.700 0.086 0.000 2.537 54 S HA 0.451 4.921 4.470 -0.001 0.000 0.271 54 S C 0.840 175.482 174.600 0.071 0.000 1.148 54 S CA 0.031 58.283 58.200 0.086 0.000 0.868 54 S CB 1.511 64.759 63.200 0.080 0.000 1.115 54 S HN 0.290 nan 8.310 nan 0.000 0.461 55 S N 3.259 119.001 115.700 0.071 0.000 2.481 55 S HA 0.038 4.507 4.470 -0.001 0.000 0.231 55 S C 1.563 176.193 174.600 0.049 0.000 0.996 55 S CA 0.104 58.337 58.200 0.056 0.000 0.942 55 S CB -0.298 62.935 63.200 0.056 0.000 0.768 55 S HN 0.696 nan 8.310 nan 0.000 0.520 56 R N 0.856 121.387 120.500 0.052 0.000 2.092 56 R HA 0.001 4.341 4.340 -0.001 0.000 0.231 56 R C 2.084 178.415 176.300 0.051 0.000 1.119 56 R CA 1.688 57.816 56.100 0.047 0.000 0.970 56 R CB -0.939 29.388 30.300 0.045 0.000 0.864 56 R HN 0.472 nan 8.270 nan 0.000 0.440 57 T N 0.266 114.853 114.554 0.054 0.000 2.942 57 T HA -0.057 4.292 4.350 -0.001 0.000 0.265 57 T C 1.801 176.519 174.700 0.030 0.000 1.062 57 T CA 1.396 63.522 62.100 0.043 0.000 1.139 57 T CB -0.128 68.776 68.868 0.060 0.000 0.883 57 T HN 0.253 nan 8.240 nan 0.000 0.468 58 T N 2.129 116.704 114.554 0.036 0.000 2.720 58 T HA -0.079 4.271 4.350 -0.001 0.000 0.268 58 T C 2.381 177.092 174.700 0.018 0.000 1.037 58 T CA 1.255 63.371 62.100 0.027 0.000 1.144 58 T CB -0.479 68.407 68.868 0.031 0.000 0.864 58 T HN 0.440 nan 8.240 nan 0.000 0.444 59 A N 1.002 123.836 122.820 0.022 0.000 1.898 59 A HA -0.144 4.176 4.320 -0.001 0.000 0.216 59 A C 2.274 179.865 177.584 0.011 0.000 1.181 59 A CA 1.825 53.873 52.037 0.018 0.000 0.620 59 A CB -0.728 18.287 19.000 0.024 0.000 0.819 59 A HN 0.571 nan 8.150 nan 0.000 0.442 60 Q N -0.433 119.373 119.800 0.010 0.000 2.030 60 Q HA -0.168 4.171 4.340 -0.001 0.000 0.204 60 Q C 2.216 178.192 176.000 -0.041 0.000 0.986 60 Q CA 1.881 57.675 55.803 -0.015 0.000 0.843 60 Q CB -0.363 28.354 28.738 -0.035 0.000 0.904 60 Q HN 0.580 nan 8.270 nan 0.000 0.420 61 A N 0.386 123.184 122.820 -0.036 0.000 1.933 61 A HA -0.228 4.091 4.320 -0.001 0.000 0.218 61 A C 1.941 179.509 177.584 -0.027 0.000 1.175 61 A CA 1.613 53.625 52.037 -0.042 0.000 0.628 61 A CB -0.539 18.447 19.000 -0.024 0.000 0.814 61 A HN 0.547 nan 8.150 nan 0.000 0.444 62 Q N -0.763 119.030 119.800 -0.012 0.000 2.119 62 Q HA -0.073 4.267 4.340 -0.001 0.000 0.201 62 Q C 2.419 178.413 176.000 -0.010 0.000 0.972 62 Q CA 1.255 57.053 55.803 -0.007 0.000 0.847 62 Q CB -0.370 28.369 28.738 0.001 0.000 0.903 62 Q HN 0.690 nan 8.270 nan 0.000 0.433 63 A N 0.733 123.548 122.820 -0.010 0.000 1.940 63 A HA -0.158 4.162 4.320 -0.001 0.000 0.219 63 A C 1.881 179.455 177.584 -0.017 0.000 1.176 63 A CA 1.183 53.215 52.037 -0.008 0.000 0.631 63 A CB -0.543 18.455 19.000 -0.002 0.000 0.814 63 A HN 0.324 nan 8.150 nan 0.000 0.446 64 L N -1.189 120.015 121.223 -0.031 0.000 2.599 64 L HA 0.181 4.521 4.340 -0.001 0.000 0.230 64 L C 1.579 178.428 176.870 -0.034 0.000 1.141 64 L CA 0.438 55.254 54.840 -0.040 0.000 0.877 64 L CB -0.354 41.664 42.059 -0.068 0.000 1.009 64 L HN 0.585 nan 8.230 nan 0.000 0.447 65 G N 1.284 110.068 108.800 -0.026 0.000 2.176 65 G HA2 -0.286 3.673 3.960 -0.001 0.000 0.252 65 G HA3 -0.286 3.673 3.960 -0.001 0.000 0.252 65 G C 0.162 175.047 174.900 -0.024 0.000 1.024 65 G CA -0.184 44.904 45.100 -0.020 0.000 0.755 65 G HN 0.325 nan 8.290 nan 0.000 0.507 66 I N 1.293 121.844 120.570 -0.031 0.000 2.452 66 I HA 0.223 4.393 4.170 -0.001 0.000 0.287 66 I C -1.652 174.456 176.117 -0.014 0.000 1.079 66 I CA -2.011 59.272 61.300 -0.030 0.000 1.387 66 I CB 0.907 38.881 38.000 -0.044 0.000 1.404 66 I HN -0.098 nan 8.210 nan 0.000 0.522 67 P HA 0.247 nan 4.420 nan 0.000 0.271 67 P C -0.815 176.488 177.300 0.005 0.000 1.216 67 P CA 0.039 63.139 63.100 -0.001 0.000 0.776 67 P CB 0.620 32.320 31.700 0.001 0.000 0.881 68 L N 2.827 124.055 121.223 0.008 0.000 2.319 68 L HA 0.629 4.968 4.340 -0.001 0.000 0.267 68 L C 0.444 177.324 176.870 0.016 0.000 1.011 68 L CA -0.780 54.069 54.840 0.015 0.000 0.818 68 L CB 1.837 43.906 42.059 0.017 0.000 1.316 68 L HN 0.254 nan 8.230 nan 0.000 0.432 69 K N -0.248 120.164 120.400 0.020 0.000 2.533 69 K HA 0.457 4.777 4.320 -0.001 0.000 0.272 69 K C -1.006 175.607 176.600 0.021 0.000 0.985 69 K CA -0.720 55.577 56.287 0.018 0.000 0.876 69 K CB 2.432 34.942 32.500 0.016 0.000 1.452 69 K HN 0.726 nan 8.250 nan 0.000 0.439 70 S N 0.072 115.783 115.700 0.018 0.000 2.632 70 S HA 0.140 4.610 4.470 -0.001 0.000 0.267 70 S C 1.216 175.826 174.600 0.016 0.000 1.276 70 S CA -0.458 57.753 58.200 0.019 0.000 0.998 70 S CB 0.665 63.873 63.200 0.015 0.000 0.953 70 S HN 0.624 nan 8.310 nan 0.000 0.547 71 I N 0.852 121.431 120.570 0.016 0.000 2.423 71 I HA -0.147 4.022 4.170 -0.001 0.000 0.254 71 I C 1.411 177.531 176.117 0.004 0.000 1.151 71 I CA 1.561 62.866 61.300 0.009 0.000 1.421 71 I CB -0.527 37.477 38.000 0.006 0.000 1.079 71 I HN 0.688 nan 8.210 nan 0.000 0.431 72 D N 0.291 120.694 120.400 0.005 0.000 2.312 72 D HA -0.105 4.535 4.640 -0.001 0.000 0.211 72 D C 1.608 177.910 176.300 0.003 0.000 0.964 72 D CA 0.826 54.828 54.000 0.002 0.000 0.877 72 D CB 0.006 40.807 40.800 0.003 0.000 0.924 72 D HN 0.528 nan 8.370 nan 0.000 0.515 73 E N -0.138 120.066 120.200 0.006 0.000 2.476 73 E HA 0.091 4.440 4.350 -0.001 0.000 0.196 73 E C 0.319 176.923 176.600 0.007 0.000 1.029 73 E CA -0.173 56.231 56.400 0.006 0.000 0.896 73 E CB 1.047 30.752 29.700 0.008 0.000 1.012 73 E HN 0.093 nan 8.360 nan 0.000 0.475 74 V N -2.916 117.002 119.914 0.007 0.000 3.126 74 V HA 0.321 4.441 4.120 -0.001 0.000 0.314 74 V C 0.130 176.225 176.094 0.003 0.000 1.138 74 V CA -0.879 61.425 62.300 0.007 0.000 1.034 74 V CB 2.060 33.890 31.823 0.011 0.000 1.075 74 V HN -0.204 nan 8.190 nan 0.000 0.442 75 D N 1.223 121.625 120.400 0.003 0.000 2.249 75 D HA 0.319 4.959 4.640 -0.001 0.000 0.205 75 D C 1.005 177.303 176.300 -0.003 0.000 0.962 75 D CA 1.827 55.827 54.000 -0.000 0.000 0.860 75 D CB 0.610 41.410 40.800 0.001 0.000 0.955 75 D HN 1.138 nan 8.370 nan 0.000 0.505 76 S N -0.207 115.492 115.700 -0.001 0.000 2.558 76 S HA 0.459 4.928 4.470 -0.001 0.000 0.277 76 S C -0.993 173.609 174.600 0.003 0.000 1.143 76 S CA -0.712 57.485 58.200 -0.005 0.000 0.865 76 S CB 1.254 64.453 63.200 -0.002 0.000 1.102 76 S HN -0.139 nan 8.310 nan 0.000 0.454 77 V N 3.921 123.834 119.914 -0.002 0.000 2.383 77 V HA 0.285 4.404 4.120 -0.001 0.000 0.275 77 V C 0.395 176.501 176.094 0.020 0.000 1.036 77 V CA -0.422 61.886 62.300 0.013 0.000 0.889 77 V CB 1.234 33.060 31.823 0.005 0.000 0.985 77 V HN 0.991 nan 8.190 nan 0.000 0.459 78 D N 3.111 123.534 120.400 0.038 0.000 2.097 78 D HA -0.037 4.602 4.640 -0.001 0.000 0.197 78 D C 0.350 176.683 176.300 0.054 0.000 0.984 78 D CA 1.527 55.553 54.000 0.044 0.000 0.826 78 D CB 0.545 41.379 40.800 0.055 0.000 0.973 78 D HN 0.345 nan 8.370 nan 0.000 0.460 79 V N 0.082 120.042 119.914 0.077 0.000 2.777 79 V HA 0.253 4.373 4.120 -0.001 0.000 0.306 79 V C -0.550 175.603 176.094 0.098 0.000 1.112 79 V CA -0.566 61.784 62.300 0.083 0.000 0.917 79 V CB 2.495 34.400 31.823 0.136 0.000 1.018 79 V HN -0.122 nan 8.190 nan 0.000 0.426 80 T N 3.853 118.456 114.554 0.082 0.000 2.812 80 T HA 0.630 4.980 4.350 -0.001 0.000 0.282 80 T C -0.766 173.922 174.700 -0.021 0.000 0.990 80 T CA -0.383 61.781 62.100 0.105 0.000 0.960 80 T CB 1.691 70.674 68.868 0.193 0.000 0.948 80 T HN 0.351 nan 8.240 nan 0.000 0.438 81 V N 3.811 123.545 119.914 -0.301 0.000 2.448 81 V HA 0.617 4.737 4.120 -0.001 0.000 0.295 81 V C -0.438 175.508 176.094 -0.247 0.000 1.025 81 V CA -0.618 61.346 62.300 -0.561 0.000 0.859 81 V CB 1.792 32.635 31.823 -1.633 0.000 0.988 81 V HN 0.831 nan 8.190 nan 0.000 0.431 82 D N 2.378 122.770 120.400 -0.012 0.000 2.559 82 D HA 0.673 5.312 4.640 -0.001 0.000 0.250 82 D C 0.198 176.479 176.300 -0.032 0.000 1.135 82 D CA -0.007 54.025 54.000 0.054 0.000 0.955 82 D CB 2.596 43.524 40.800 0.213 0.000 1.442 82 D HN 0.626 nan 8.370 nan 0.000 0.471 83 G N -0.781 107.941 108.800 -0.129 0.000 2.543 83 G HA2 0.678 4.638 3.960 -0.001 0.000 0.290 83 G HA3 0.678 4.638 3.960 -0.001 0.000 0.290 83 G C -1.095 173.460 174.900 -0.576 0.000 1.310 83 G CA -0.011 44.942 45.100 -0.245 0.000 1.025 83 G HN 0.575 nan 8.290 nan 0.000 0.502 84 A N -1.066 121.394 122.820 -0.599 0.000 2.574 84 A HA 0.592 4.912 4.320 -0.001 0.000 0.297 84 A C 0.167 177.356 177.584 -0.658 0.000 1.062 84 A CA -0.471 51.051 52.037 -0.859 0.000 0.686 84 A CB 1.336 19.570 19.000 -1.278 0.000 1.285 84 A HN 0.455 nan 8.150 nan 0.000 0.403 85 D N 0.510 120.460 120.400 -0.750 0.000 2.194 85 D HA 0.047 4.687 4.640 -0.001 0.000 0.204 85 D C 0.014 175.905 176.300 -0.681 0.000 0.964 85 D CA 1.367 54.827 54.000 -0.899 0.000 0.846 85 D CB 0.606 40.428 40.800 -1.630 0.000 0.962 85 D HN 0.694 nan 8.370 nan 0.000 0.490 86 E N -0.300 119.576 120.200 -0.541 0.000 2.366 86 E HA 0.466 4.816 4.350 -0.001 0.000 0.278 86 E C -1.376 175.051 176.600 -0.289 0.000 0.923 86 E CA -0.594 55.611 56.400 -0.325 0.000 0.761 86 E CB 3.438 33.015 29.700 -0.205 0.000 1.231 86 E HN -0.267 nan 8.360 nan 0.000 0.443 87 V N 1.894 121.702 119.914 -0.177 0.000 2.760 87 V HA 0.277 4.397 4.120 -0.001 0.000 0.309 87 V C -0.847 175.185 176.094 -0.103 0.000 1.077 87 V CA -0.934 61.316 62.300 -0.083 0.000 0.910 87 V CB 2.022 33.834 31.823 -0.018 0.000 1.008 87 V HN 0.794 nan 8.190 nan 0.000 0.424 88 D N 4.512 124.861 120.400 -0.086 0.000 2.385 88 D HA 0.523 5.163 4.640 -0.001 0.000 0.254 88 D C -2.231 173.936 176.300 -0.221 0.000 1.053 88 D CA -2.391 51.544 54.000 -0.110 0.000 0.992 88 D CB 1.569 42.340 40.800 -0.048 0.000 1.145 88 D HN 0.232 nan 8.370 nan 0.000 0.523 89 P HA 0.027 nan 4.420 nan 0.000 0.234 89 P C -0.097 177.094 177.300 -0.183 0.000 1.167 89 P CA 0.806 63.762 63.100 -0.240 0.000 0.763 89 P CB -0.080 31.558 31.700 -0.103 0.000 0.835 90 N N -1.126 117.543 118.700 -0.051 0.000 2.268 90 N HA 0.194 4.934 4.740 -0.001 0.000 0.204 90 N C -0.539 175.143 175.510 0.287 0.000 1.124 90 N CA -0.236 52.906 53.050 0.153 0.000 0.838 90 N CB -0.456 38.097 38.487 0.111 0.000 0.994 90 N HN -0.103 nan 8.380 nan 0.000 0.489 91 F N -0.659 119.315 119.950 0.039 0.000 3.074 91 F HA -0.287 4.239 4.527 -0.000 0.000 0.289 91 F C -0.227 175.626 175.800 0.090 0.000 0.863 91 F CA 0.049 58.067 58.000 0.029 0.000 1.121 91 F CB -2.463 36.498 39.000 -0.064 0.000 1.169 91 F HN 0.162 nan 8.300 nan 0.000 0.570 92 N N -0.368 118.467 118.700 0.225 0.000 2.482 92 N HA 0.784 5.524 4.740 -0.001 0.000 0.279 92 N C 0.359 176.065 175.510 0.328 0.000 1.182 92 N CA -0.201 53.026 53.050 0.296 0.000 0.969 92 N CB 1.553 40.158 38.487 0.197 0.000 1.201 92 N HN 0.284 nan 8.380 nan 0.000 0.523 93 G N -0.321 108.693 108.800 0.357 0.000 2.692 93 G HA2 0.563 4.522 3.960 -0.001 0.000 0.291 93 G HA3 0.563 4.522 3.960 -0.001 0.000 0.291 93 G C -1.365 173.509 174.900 -0.043 0.000 1.423 93 G CA -0.604 44.515 45.100 0.031 0.000 0.843 93 G HN 0.405 nan 8.290 nan 0.000 0.486 94 I N 0.929 121.374 120.570 -0.208 0.000 2.336 94 I HA 0.392 4.562 4.170 -0.001 0.000 0.292 94 I C 0.138 175.989 176.117 -0.442 0.000 0.991 94 I CA -0.426 60.769 61.300 -0.175 0.000 1.227 94 I CB 1.726 39.676 38.000 -0.083 0.000 1.366 94 I HN 0.249 nan 8.210 nan 0.000 0.466 95 K N 2.953 123.112 120.400 -0.401 0.000 2.378 95 K HA 0.711 5.031 4.320 -0.001 0.000 0.244 95 K C 0.416 176.926 176.600 -0.149 0.000 1.039 95 K CA -0.492 55.475 56.287 -0.533 0.000 0.863 95 K CB 2.003 33.828 32.500 -1.124 0.000 1.326 95 K HN 0.762 nan 8.250 nan 0.000 0.460 96 G N -0.329 108.402 108.800 -0.115 0.000 2.184 96 G HA2 -0.212 3.747 3.960 -0.001 0.000 0.206 96 G HA3 -0.212 3.747 3.960 -0.001 0.000 0.206 96 G C 0.890 175.861 174.900 0.119 0.000 0.995 96 G CA 0.186 45.326 45.100 0.066 0.000 0.651 96 G HN 0.782 nan 8.290 nan 0.000 0.511 97 G N 0.679 109.558 108.800 0.131 0.000 2.485 97 G HA2 0.156 4.115 3.960 -0.001 0.000 0.221 97 G HA3 0.156 4.115 3.960 -0.001 0.000 0.221 97 G C 1.531 176.527 174.900 0.159 0.000 1.115 97 G CA 1.690 46.980 45.100 0.316 0.000 0.751 97 G HN 1.564 nan 8.290 nan 0.000 0.567 98 G N -1.166 107.669 108.800 0.059 0.000 3.042 98 G HA2 0.406 4.366 3.960 -0.001 0.000 0.212 98 G HA3 0.406 4.366 3.960 -0.001 0.000 0.212 98 G C 1.157 176.042 174.900 -0.024 0.000 1.166 98 G CA 0.542 45.646 45.100 0.008 0.000 0.767 98 G HN 1.381 nan 8.290 nan 0.000 0.546 99 G N -1.087 107.743 108.800 0.050 0.000 2.194 99 G HA2 0.013 3.973 3.960 -0.001 0.000 0.236 99 G HA3 0.013 3.973 3.960 -0.001 0.000 0.236 99 G C 0.936 176.009 174.900 0.288 0.000 0.987 99 G CA 0.395 45.583 45.100 0.147 0.000 0.635 99 G HN 1.251 nan 8.290 nan 0.000 0.520 100 A N 0.743 123.675 122.820 0.186 0.000 2.507 100 A HA 0.662 4.981 4.320 -0.001 0.000 0.270 100 A C 2.100 179.803 177.584 0.198 0.000 1.318 100 A CA 0.836 52.988 52.037 0.191 0.000 0.924 100 A CB -0.496 18.585 19.000 0.135 0.000 1.061 100 A HN 1.367 nan 8.150 nan 0.000 0.516 101 L N -2.827 118.529 121.223 0.223 0.000 2.081 101 L HA -0.155 4.185 4.340 -0.001 0.000 0.212 101 L C 2.139 179.180 176.870 0.287 0.000 1.080 101 L CA 1.568 56.587 54.840 0.299 0.000 0.754 101 L CB -0.751 41.494 42.059 0.310 0.000 0.893 101 L HN 0.312 nan 8.230 nan 0.000 0.433 102 L N 0.307 121.644 121.223 0.190 0.000 1.988 102 L HA -0.112 4.228 4.340 -0.001 0.000 0.207 102 L C 2.592 179.526 176.870 0.107 0.000 1.071 102 L CA 1.932 56.841 54.840 0.114 0.000 0.744 102 L CB -0.485 41.630 42.059 0.093 0.000 0.893 102 L HN 0.232 nan 8.230 nan 0.000 0.433 103 M N -0.864 118.807 119.600 0.118 0.000 2.213 103 M HA -0.212 4.268 4.480 -0.001 0.000 0.263 103 M C 2.067 178.450 176.300 0.138 0.000 1.062 103 M CA 1.668 57.030 55.300 0.102 0.000 1.105 103 M CB -0.425 32.232 32.600 0.095 0.000 1.385 103 M HN 0.319 nan 8.290 nan 0.000 0.417 104 E N 0.275 120.603 120.200 0.214 0.000 2.077 104 E HA -0.226 4.123 4.350 -0.001 0.000 0.193 104 E C 2.006 178.837 176.600 0.385 0.000 0.989 104 E CA 1.183 57.768 56.400 0.308 0.000 0.800 104 E CB -0.079 29.847 29.700 0.378 0.000 0.746 104 E HN 0.402 nan 8.360 nan 0.000 0.452 105 K N 0.626 121.207 120.400 0.302 0.000 2.103 105 K HA -0.081 4.239 4.320 -0.001 0.000 0.204 105 K C 2.040 178.590 176.600 -0.083 0.000 1.052 105 K CA 0.664 56.908 56.287 -0.071 0.000 0.945 105 K CB 0.060 32.290 32.500 -0.450 0.000 0.722 105 K HN 0.053 nan 8.250 nan 0.000 0.443 106 I N 0.368 120.921 120.570 -0.027 0.000 2.179 106 I HA -0.273 3.896 4.170 -0.001 0.000 0.242 106 I C 2.098 178.185 176.117 -0.050 0.000 1.088 106 I CA 0.963 62.239 61.300 -0.041 0.000 1.357 106 I CB -0.128 37.865 38.000 -0.012 0.000 1.051 106 I HN -0.029 nan 8.210 nan 0.000 0.409 107 V N 0.916 120.819 119.914 -0.018 0.000 2.427 107 V HA -0.184 3.935 4.120 -0.001 0.000 0.248 107 V C 2.566 178.563 176.094 -0.162 0.000 1.051 107 V CA 2.087 64.363 62.300 -0.040 0.000 1.048 107 V CB -1.307 30.531 31.823 0.025 0.000 0.666 107 V HN 0.576 nan 8.190 nan 0.000 0.456 108 G N -0.400 108.255 108.800 -0.242 0.000 2.440 108 G HA2 -0.258 3.702 3.960 -0.001 0.000 0.218 108 G HA3 -0.258 3.702 3.960 -0.001 0.000 0.218 108 G C 1.688 176.267 174.900 -0.534 0.000 1.154 108 G CA 1.582 46.218 45.100 -0.772 0.000 0.767 108 G HN 0.459 nan 8.290 nan 0.000 0.552 109 T N 0.619 115.013 114.554 -0.267 0.000 2.833 109 T HA -0.080 4.270 4.350 -0.001 0.000 0.269 109 T C 1.898 176.514 174.700 -0.141 0.000 1.054 109 T CA 0.886 62.881 62.100 -0.175 0.000 1.135 109 T CB -0.082 68.708 68.868 -0.129 0.000 0.869 109 T HN 0.123 nan 8.240 nan 0.000 0.466 110 L N 1.202 122.344 121.223 -0.134 0.000 2.611 110 L HA 0.274 4.614 4.340 -0.001 0.000 0.229 110 L C 0.229 177.044 176.870 -0.092 0.000 1.137 110 L CA 0.547 55.333 54.840 -0.090 0.000 0.901 110 L CB -0.267 41.755 42.059 -0.061 0.000 1.098 110 L HN -0.005 nan 8.230 nan 0.000 0.456 111 T N -0.638 113.830 114.554 -0.144 0.000 2.795 111 T HA 0.177 4.527 4.350 -0.001 0.000 0.282 111 T C 1.102 175.766 174.700 -0.059 0.000 0.980 111 T CA -0.490 61.548 62.100 -0.104 0.000 1.012 111 T CB 1.798 70.567 68.868 -0.164 0.000 0.936 111 T HN 0.108 nan 8.240 nan 0.000 0.457 112 K N 1.316 121.702 120.400 -0.023 0.000 2.062 112 K HA -0.013 4.306 4.320 -0.001 0.000 0.205 112 K C 0.519 177.115 176.600 -0.006 0.000 1.051 112 K CA 0.834 57.114 56.287 -0.013 0.000 0.941 112 K CB 0.222 32.721 32.500 -0.001 0.000 0.719 112 K HN 0.412 nan 8.250 nan 0.000 0.440 113 D N -0.140 120.264 120.400 0.006 0.000 2.446 113 D HA 0.024 4.664 4.640 -0.001 0.000 0.251 113 D C -1.802 174.504 176.300 0.010 0.000 1.137 113 D CA -0.661 53.328 54.000 -0.018 0.000 0.890 113 D CB 0.343 41.131 40.800 -0.020 0.000 1.071 113 D HN -0.065 nan 8.370 nan 0.000 0.528 114 Y N 4.557 124.749 120.300 -0.179 0.000 2.341 114 Y HA 0.517 5.068 4.550 0.000 0.000 0.340 114 Y C -0.823 174.883 175.900 -0.323 0.000 0.997 114 Y CA -1.194 56.781 58.100 -0.208 0.000 1.149 114 Y CB 0.428 38.776 38.460 -0.187 0.000 1.171 114 Y HN 0.313 nan 8.280 nan 0.000 0.494 115 I N 5.998 126.355 120.570 -0.354 0.000 2.509 115 I HA 0.243 4.413 4.170 -0.001 0.000 0.293 115 I C -1.185 174.730 176.117 -0.337 0.000 1.020 115 I CA -0.768 60.271 61.300 -0.435 0.000 1.088 115 I CB 1.484 39.261 38.000 -0.372 0.000 1.267 115 I HN 0.465 nan 8.210 nan 0.000 0.430 116 W N 5.672 126.746 121.300 -0.378 0.000 2.520 116 W HA 0.602 5.262 4.660 -0.001 0.000 0.323 116 W C -0.544 175.851 176.519 -0.208 0.000 1.062 116 W CA -1.053 56.107 57.345 -0.309 0.000 1.215 116 W CB 1.496 30.780 29.460 -0.294 0.000 1.340 116 W HN 0.031 nan 8.180 nan 0.000 0.516 117 V N 6.195 126.145 119.914 0.059 0.000 2.483 117 V HA 0.747 4.867 4.120 -0.001 0.000 0.297 117 V C -0.702 175.403 176.094 0.019 0.000 1.027 117 V CA -0.609 61.709 62.300 0.030 0.000 0.855 117 V CB 1.177 33.015 31.823 0.025 0.000 0.995 117 V HN 0.381 nan 8.190 nan 0.000 0.424 118 V N 3.483 123.406 119.914 0.015 0.000 3.103 118 V HA 0.777 4.896 4.120 -0.001 0.000 0.311 118 V C -0.840 175.254 176.094 -0.001 0.000 1.322 118 V CA -0.694 61.594 62.300 -0.020 0.000 1.063 118 V CB 2.047 33.827 31.823 -0.073 0.000 1.090 118 V HN 0.845 nan 8.190 nan 0.000 0.462 119 D N -0.719 119.671 120.400 -0.016 0.000 2.442 119 D HA 0.303 4.943 4.640 -0.001 0.000 0.254 119 D C 0.645 176.928 176.300 -0.028 0.000 1.069 119 D CA -0.297 53.697 54.000 -0.009 0.000 1.017 119 D CB 2.319 43.118 40.800 -0.000 0.000 1.172 119 D HN 0.654 nan 8.370 nan 0.000 0.561 120 E N 0.135 120.322 120.200 -0.021 0.000 2.171 120 E HA -0.232 4.118 4.350 -0.001 0.000 0.197 120 E C 1.811 178.387 176.600 -0.040 0.000 0.997 120 E CA 2.022 58.405 56.400 -0.028 0.000 0.810 120 E CB -0.324 29.364 29.700 -0.020 0.000 0.738 120 E HN 0.480 nan 8.360 nan 0.000 0.467 121 S N -0.909 114.768 115.700 -0.039 0.000 2.515 121 S HA -0.032 4.438 4.470 -0.001 0.000 0.231 121 S C 1.407 175.967 174.600 -0.066 0.000 0.987 121 S CA 0.361 58.535 58.200 -0.042 0.000 0.936 121 S CB -0.037 63.145 63.200 -0.030 0.000 0.766 121 S HN 0.077 nan 8.310 nan 0.000 0.528 122 K N 0.620 120.966 120.400 -0.090 0.000 2.379 122 K HA 0.305 4.625 4.320 -0.001 0.000 0.194 122 K C 0.198 176.719 176.600 -0.130 0.000 1.031 122 K CA 0.123 56.325 56.287 -0.142 0.000 1.037 122 K CB -0.223 32.167 32.500 -0.183 0.000 0.824 122 K HN 0.436 nan 8.250 nan 0.000 0.516 123 M N 2.272 121.814 119.600 -0.096 0.000 2.184 123 M HA 0.119 4.599 4.480 -0.001 0.000 0.351 123 M C 0.248 176.498 176.300 -0.082 0.000 1.395 123 M CA -0.567 54.676 55.300 -0.095 0.000 1.117 123 M CB 0.121 32.672 32.600 -0.082 0.000 1.708 123 M HN -0.176 nan 8.290 nan 0.000 0.468 124 V N 0.249 120.110 119.914 -0.088 0.000 3.040 124 V HA 0.575 4.694 4.120 -0.001 0.000 0.312 124 V C 0.248 176.301 176.094 -0.067 0.000 1.115 124 V CA -0.772 61.487 62.300 -0.069 0.000 0.998 124 V CB 2.187 33.973 31.823 -0.062 0.000 1.042 124 V HN 0.634 nan 8.190 nan 0.000 0.433 125 D N 1.038 121.407 120.400 -0.052 0.000 2.162 125 D HA 0.127 4.767 4.640 -0.001 0.000 0.203 125 D C 0.597 176.871 176.300 -0.042 0.000 0.967 125 D CA 1.666 55.639 54.000 -0.046 0.000 0.840 125 D CB 0.265 41.044 40.800 -0.035 0.000 0.972 125 D HN 0.818 nan 8.370 nan 0.000 0.482 126 T N 0.173 114.703 114.554 -0.041 0.000 2.952 126 T HA 0.408 4.757 4.350 -0.001 0.000 0.305 126 T C -0.008 174.664 174.700 -0.046 0.000 1.064 126 T CA -0.709 61.367 62.100 -0.040 0.000 1.008 126 T CB 2.079 70.925 68.868 -0.036 0.000 1.078 126 T HN -0.151 nan 8.240 nan 0.000 0.459 127 L N 1.799 122.993 121.223 -0.048 0.000 2.473 127 L HA 0.507 4.847 4.340 -0.001 0.000 0.268 127 L C 1.545 178.373 176.870 -0.070 0.000 1.215 127 L CA 0.559 55.367 54.840 -0.053 0.000 0.823 127 L CB 0.250 42.280 42.059 -0.048 0.000 1.099 127 L HN 1.086 nan 8.230 nan 0.000 0.483 128 G N 0.279 109.046 108.800 -0.056 0.000 2.551 128 G HA2 -0.185 3.774 3.960 -0.001 0.000 0.186 128 G HA3 -0.185 3.774 3.960 -0.001 0.000 0.186 128 G C 0.842 175.708 174.900 -0.056 0.000 1.002 128 G CA 0.319 45.367 45.100 -0.087 0.000 0.723 128 G HN 0.766 nan 8.290 nan 0.000 0.481 129 A N -0.150 122.660 122.820 -0.017 0.000 1.969 129 A HA 0.500 4.819 4.320 -0.001 0.000 0.218 129 A C 0.925 178.515 177.584 0.011 0.000 1.169 129 A CA 1.090 53.120 52.037 -0.012 0.000 0.635 129 A CB -0.244 18.760 19.000 0.006 0.000 0.810 129 A HN 0.945 nan 8.150 nan 0.000 0.445 130 F N 1.393 121.285 119.950 -0.097 0.000 2.427 130 F HA 0.395 4.922 4.527 -0.001 0.000 0.352 130 F C 0.780 176.517 175.800 -0.105 0.000 1.100 130 F CA -0.869 57.074 58.000 -0.095 0.000 1.191 130 F CB 0.589 39.527 39.000 -0.104 0.000 1.128 130 F HN 0.088 nan 8.300 nan 0.000 0.533 131 R N 4.938 125.146 120.500 -0.487 0.000 2.538 131 R HA 0.123 4.463 4.340 -0.001 0.000 0.282 131 R C -0.838 175.399 176.300 -0.105 0.000 1.009 131 R CA -0.484 55.435 56.100 -0.302 0.000 1.063 131 R CB 0.219 30.295 30.300 -0.373 0.000 0.945 131 R HN 0.529 nan 8.270 nan 0.000 0.414 132 L N 6.323 127.500 121.223 -0.076 0.000 2.313 132 L HA 0.293 4.633 4.340 -0.001 0.000 0.282 132 L C -2.353 174.536 176.870 0.030 0.000 1.092 132 L CA -1.835 53.007 54.840 0.003 0.000 0.831 132 L CB 0.876 42.876 42.059 -0.098 0.000 1.159 132 L HN 0.433 nan 8.230 nan 0.000 0.442 133 P HA 0.266 nan 4.420 nan 0.000 0.280 133 P C -1.380 176.023 177.300 0.173 0.000 1.244 133 P CA -0.219 62.968 63.100 0.144 0.000 0.784 133 P CB 1.331 33.147 31.700 0.194 0.000 0.913 134 V N 3.041 123.059 119.914 0.173 0.000 2.482 134 V HA 0.260 4.380 4.120 -0.001 0.000 0.295 134 V C 0.060 176.310 176.094 0.259 0.000 1.026 134 V CA -0.631 61.798 62.300 0.214 0.000 0.856 134 V CB 1.486 33.409 31.823 0.167 0.000 1.001 134 V HN 0.482 nan 8.190 nan 0.000 0.424 135 E N 4.035 124.384 120.200 0.248 0.000 2.229 135 E HA 0.577 4.927 4.350 -0.001 0.000 0.283 135 E C -0.669 176.071 176.600 0.232 0.000 1.030 135 E CA -0.395 56.154 56.400 0.249 0.000 0.836 135 E CB 1.479 31.298 29.700 0.198 0.000 1.068 135 E HN 0.656 nan 8.360 nan 0.000 0.401 136 V N 1.546 121.616 119.914 0.260 0.000 2.823 136 V HA 0.508 4.628 4.120 -0.001 0.000 0.312 136 V C -0.186 176.000 176.094 0.152 0.000 1.072 136 V CA -1.149 61.293 62.300 0.237 0.000 0.937 136 V CB 1.618 33.629 31.823 0.313 0.000 1.013 136 V HN 0.423 nan 8.190 nan 0.000 0.430 137 V N 4.030 124.007 119.914 0.105 0.000 2.655 137 V HA 0.052 4.172 4.120 -0.001 0.000 0.300 137 V C 1.637 177.734 176.094 0.006 0.000 1.044 137 V CA 0.475 62.796 62.300 0.035 0.000 1.095 137 V CB 0.718 32.584 31.823 0.071 0.000 0.952 137 V HN 1.089 nan 8.190 nan 0.000 0.485 138 Q N 2.992 122.682 119.800 -0.183 0.000 2.061 138 Q HA -0.188 4.152 4.340 -0.001 0.000 0.204 138 Q C 0.456 176.501 176.000 0.076 0.000 0.984 138 Q CA 1.515 57.142 55.803 -0.294 0.000 0.846 138 Q CB -0.069 28.348 28.738 -0.535 0.000 0.902 138 Q HN 0.754 nan 8.270 nan 0.000 0.421 139 Y N 0.860 121.148 120.300 -0.020 0.000 2.713 139 Y HA 0.161 4.710 4.550 -0.000 0.000 0.341 139 Y C 1.012 176.947 175.900 0.058 0.000 1.167 139 Y CA 1.146 59.261 58.100 0.026 0.000 1.503 139 Y CB 0.033 38.493 38.460 0.001 0.000 1.199 139 Y HN 0.391 nan 8.280 nan 0.000 0.525 140 G N 3.324 111.912 108.800 -0.353 0.000 2.176 140 G HA2 -0.335 3.624 3.960 -0.001 0.000 0.253 140 G HA3 -0.335 3.624 3.960 -0.001 0.000 0.253 140 G C 1.123 176.032 174.900 0.015 0.000 0.979 140 G CA 0.335 45.310 45.100 -0.208 0.000 0.641 140 G HN 1.175 nan 8.290 nan 0.000 0.530 141 A N 0.160 123.080 122.820 0.167 0.000 1.933 141 A HA 0.087 4.407 4.320 -0.001 0.000 0.218 141 A C 1.997 179.834 177.584 0.422 0.000 1.175 141 A CA 2.209 54.470 52.037 0.373 0.000 0.628 141 A CB -0.332 19.113 19.000 0.741 0.000 0.814 141 A HN 0.636 nan 8.150 nan 0.000 0.444 142 E N -1.112 119.283 120.200 0.325 0.000 2.107 142 E HA -0.167 4.183 4.350 -0.001 0.000 0.191 142 E C 2.273 178.985 176.600 0.187 0.000 0.982 142 E CA 1.005 57.581 56.400 0.293 0.000 0.809 142 E CB -0.105 29.662 29.700 0.110 0.000 0.756 142 E HN 0.462 nan 8.360 nan 0.000 0.459 143 R N 1.168 121.714 120.500 0.077 0.000 2.081 143 R HA -0.147 4.192 4.340 -0.001 0.000 0.235 143 R C 2.150 178.439 176.300 -0.019 0.000 1.131 143 R CA 0.945 57.057 56.100 0.020 0.000 0.960 143 R CB -0.648 29.629 30.300 -0.039 0.000 0.856 143 R HN 0.163 nan 8.270 nan 0.000 0.436 144 L N -0.088 121.097 121.223 -0.065 0.000 2.046 144 L HA -0.044 4.296 4.340 -0.001 0.000 0.208 144 L C 2.016 178.652 176.870 -0.390 0.000 1.077 144 L CA 1.732 56.395 54.840 -0.294 0.000 0.747 144 L CB -0.892 40.994 42.059 -0.288 0.000 0.896 144 L HN 0.299 nan 8.230 nan 0.000 0.432 145 F N 0.465 120.269 119.950 -0.244 0.000 2.115 145 F HA -0.314 4.212 4.527 -0.001 0.000 0.300 145 F C 2.518 178.284 175.800 -0.058 0.000 1.092 145 F CA 1.944 59.857 58.000 -0.145 0.000 1.245 145 F CB -0.158 38.772 39.000 -0.116 0.000 0.995 145 F HN 0.054 nan 8.300 nan 0.000 0.481 146 R N -0.081 120.559 120.500 0.233 0.000 2.092 146 R HA -0.180 4.160 4.340 -0.001 0.000 0.231 146 R C 2.264 178.557 176.300 -0.012 0.000 1.119 146 R CA 1.558 57.744 56.100 0.143 0.000 0.970 146 R CB -0.619 29.759 30.300 0.129 0.000 0.864 146 R HN 0.479 nan 8.270 nan 0.000 0.440 147 E N 0.329 120.476 120.200 -0.088 0.000 2.072 147 E HA -0.175 4.175 4.350 -0.001 0.000 0.191 147 E C 1.441 177.994 176.600 -0.079 0.000 0.985 147 E CA 1.067 57.395 56.400 -0.119 0.000 0.801 147 E CB 0.028 29.616 29.700 -0.187 0.000 0.750 147 E HN 0.150 nan 8.360 nan 0.000 0.452 148 F N 1.509 121.373 119.950 -0.143 0.000 2.186 148 F HA -0.053 4.474 4.527 -0.001 0.000 0.299 148 F C 2.352 177.960 175.800 -0.320 0.000 1.090 148 F CA 1.192 59.072 58.000 -0.200 0.000 1.307 148 F CB -0.814 38.145 39.000 -0.069 0.000 1.019 148 F HN 0.166 nan 8.300 nan 0.000 0.489 149 E N 0.560 120.682 120.200 -0.131 0.000 2.051 149 E HA -0.213 4.136 4.350 -0.001 0.000 0.192 149 E C 2.102 178.628 176.600 -0.124 0.000 0.991 149 E CA 1.238 57.540 56.400 -0.163 0.000 0.799 149 E CB -0.021 29.591 29.700 -0.146 0.000 0.748 149 E HN 0.302 nan 8.360 nan 0.000 0.449 150 K N 0.174 120.512 120.400 -0.104 0.000 2.209 150 K HA -0.109 4.210 4.320 -0.001 0.000 0.204 150 K C 1.874 178.379 176.600 -0.158 0.000 1.048 150 K CA 0.930 57.159 56.287 -0.096 0.000 0.940 150 K CB 0.067 32.524 32.500 -0.072 0.000 0.729 150 K HN 0.012 nan 8.250 nan 0.000 0.451 151 K N -0.653 119.576 120.400 -0.285 0.000 2.487 151 K HA 0.005 4.325 4.320 -0.001 0.000 0.192 151 K C 0.785 177.123 176.600 -0.438 0.000 1.027 151 K CA 0.540 56.558 56.287 -0.447 0.000 1.054 151 K CB 0.558 32.523 32.500 -0.890 0.000 0.824 151 K HN 0.332 nan 8.250 nan 0.000 0.510 152 G N 0.683 109.311 108.800 -0.286 0.000 2.141 152 G HA2 -0.241 3.719 3.960 -0.001 0.000 0.231 152 G HA3 -0.241 3.719 3.960 -0.001 0.000 0.231 152 G C 0.227 175.136 174.900 0.015 0.000 0.984 152 G CA -0.161 44.875 45.100 -0.107 0.000 0.660 152 G HN 0.239 nan 8.290 nan 0.000 0.525 153 Y N 0.738 121.014 120.300 -0.039 0.000 2.578 153 Y HA 0.235 4.784 4.550 -0.001 0.000 0.297 153 Y C 1.641 177.451 175.900 -0.149 0.000 1.176 153 Y CA -0.008 58.034 58.100 -0.097 0.000 1.315 153 Y CB -0.211 38.157 38.460 -0.153 0.000 1.031 153 Y HN 0.470 nan 8.280 nan 0.000 0.524 154 K N 0.065 120.461 120.400 -0.007 0.000 3.730 154 K HA -0.189 4.131 4.320 -0.001 0.000 0.276 154 K C -2.746 173.776 176.600 -0.130 0.000 0.904 154 K CA 0.085 56.328 56.287 -0.073 0.000 0.741 154 K CB -1.240 31.230 32.500 -0.050 0.000 1.542 154 K HN 0.273 nan 8.250 nan 0.000 0.446 155 P HA 0.060 nan 4.420 nan 0.000 0.274 155 P C -0.458 176.743 177.300 -0.165 0.000 1.231 155 P CA -0.144 62.752 63.100 -0.339 0.000 0.790 155 P CB 1.437 32.701 31.700 -0.726 0.000 0.951 156 S N 0.852 116.562 115.700 0.016 0.000 2.540 156 S HA 0.544 5.013 4.470 -0.001 0.000 0.275 156 S C -0.694 174.016 174.600 0.183 0.000 1.123 156 S CA -0.734 57.608 58.200 0.236 0.000 0.907 156 S CB 0.548 63.815 63.200 0.112 0.000 1.081 156 S HN 0.132 nan 8.310 nan 0.000 0.476 157 F N 1.885 121.999 119.950 0.273 0.000 2.471 157 F HA 0.491 5.018 4.527 -0.001 0.000 0.353 157 F C 1.160 176.979 175.800 0.031 0.000 1.113 157 F CA -0.231 57.848 58.000 0.131 0.000 1.262 157 F CB 0.737 39.712 39.000 -0.042 0.000 1.146 157 F HN 0.685 nan 8.300 nan 0.000 0.578 158 R N 3.098 123.766 120.500 0.280 0.000 2.449 158 R HA 0.264 4.603 4.340 -0.001 0.000 0.296 158 R C -1.105 175.221 176.300 0.045 0.000 1.047 158 R CA 0.090 56.244 56.100 0.090 0.000 1.018 158 R CB -0.009 30.404 30.300 0.189 0.000 0.962 158 R HN 0.709 nan 8.270 nan 0.000 0.428 159 E N 2.739 122.796 120.200 -0.238 0.000 2.413 159 E HA 0.368 4.718 4.350 -0.001 0.000 0.277 159 E C -1.693 174.615 176.600 -0.486 0.000 0.958 159 E CA -0.764 55.532 56.400 -0.172 0.000 0.779 159 E CB 0.862 30.519 29.700 -0.072 0.000 1.278 159 E HN 0.409 nan 8.360 nan 0.000 0.456 160 Y N 0.748 121.094 120.300 0.077 0.000 2.386 160 Y HA 0.324 4.873 4.550 -0.001 0.000 0.334 160 Y C -0.503 175.423 175.900 0.042 0.000 1.002 160 Y CA -0.996 57.130 58.100 0.043 0.000 1.068 160 Y CB 1.912 40.403 38.460 0.050 0.000 1.203 160 Y HN 0.666 nan 8.280 nan 0.000 0.443 161 D N 2.502 122.987 120.400 0.142 0.000 2.837 161 D HA -0.205 4.435 4.640 -0.001 0.000 0.230 161 D C 1.316 177.650 176.300 0.057 0.000 1.152 161 D CA 1.923 55.976 54.000 0.089 0.000 0.736 161 D CB -1.110 39.751 40.800 0.101 0.000 1.084 161 D HN 1.151 nan 8.370 nan 0.000 0.429 162 G N -2.239 106.578 108.800 0.029 0.000 2.217 162 G HA2 -0.308 3.651 3.960 -0.001 0.000 0.246 162 G HA3 -0.308 3.651 3.960 -0.001 0.000 0.246 162 G C 0.316 175.215 174.900 -0.000 0.000 0.990 162 G CA 0.202 45.304 45.100 0.003 0.000 0.627 162 G HN 0.604 nan 8.290 nan 0.000 0.522 163 V N 1.951 121.891 119.914 0.043 0.000 2.370 163 V HA 0.494 4.614 4.120 -0.001 0.000 0.279 163 V C 1.038 177.169 176.094 0.062 0.000 1.029 163 V CA -0.725 61.605 62.300 0.049 0.000 0.870 163 V CB 1.462 33.342 31.823 0.096 0.000 0.984 163 V HN 0.502 nan 8.190 nan 0.000 0.451 164 R N 3.738 124.208 120.500 -0.050 0.000 2.522 164 R HA 0.069 4.409 4.340 -0.001 0.000 0.284 164 R C -0.434 175.937 176.300 0.118 0.000 1.032 164 R CA -0.328 55.709 56.100 -0.104 0.000 1.049 164 R CB 0.222 30.227 30.300 -0.491 0.000 0.956 164 R HN 0.560 nan 8.270 nan 0.000 0.422 165 F N 5.654 125.667 119.950 0.105 0.000 2.543 165 F HA 0.147 4.674 4.527 -0.001 0.000 0.375 165 F C -0.650 175.363 175.800 0.355 0.000 1.075 165 F CA -0.164 57.998 58.000 0.270 0.000 1.225 165 F CB 0.701 39.918 39.000 0.361 0.000 1.099 165 F HN 0.144 nan 8.300 nan 0.000 0.561 166 V N 6.549 126.220 119.914 -0.404 0.000 2.370 166 V HA 0.253 4.373 4.120 -0.001 0.000 0.279 166 V C 0.402 175.994 176.094 -0.836 0.000 1.029 166 V CA -0.496 61.597 62.300 -0.345 0.000 0.870 166 V CB 1.039 32.793 31.823 -0.115 0.000 0.984 166 V HN 0.927 nan 8.190 nan 0.000 0.451 167 T N 0.493 114.732 114.554 -0.525 0.000 2.754 167 T HA 0.133 4.482 4.350 -0.001 0.000 0.286 167 T C 0.875 175.468 174.700 -0.178 0.000 0.997 167 T CA -0.453 61.433 62.100 -0.357 0.000 0.982 167 T CB 0.722 69.591 68.868 0.001 0.000 1.027 167 T HN 0.541 nan 8.240 nan 0.000 0.529 168 D N 0.326 120.706 120.400 -0.034 0.000 2.149 168 D HA -0.076 4.564 4.640 -0.001 0.000 0.198 168 D C 1.629 177.918 176.300 -0.019 0.000 0.990 168 D CA 1.291 55.287 54.000 -0.006 0.000 0.839 168 D CB -0.161 40.669 40.800 0.049 0.000 0.948 168 D HN 0.427 nan 8.370 nan 0.000 0.460 169 M N 0.403 119.998 119.600 -0.009 0.000 2.568 169 M HA 0.041 4.521 4.480 -0.001 0.000 0.226 169 M C -0.111 176.159 176.300 -0.050 0.000 1.148 169 M CA 0.363 55.652 55.300 -0.018 0.000 1.007 169 M CB -0.155 32.446 32.600 0.001 0.000 1.651 169 M HN -0.117 nan 8.290 nan 0.000 0.488 170 K N 0.050 120.401 120.400 -0.083 0.000 3.235 170 K HA -0.144 4.175 4.320 -0.001 0.000 0.273 170 K C -0.958 175.527 176.600 -0.191 0.000 1.183 170 K CA 0.286 56.496 56.287 -0.127 0.000 0.807 170 K CB -2.623 29.816 32.500 -0.102 0.000 1.297 170 K HN 0.541 nan 8.250 nan 0.000 0.508 171 N N -0.764 117.839 118.700 -0.163 0.000 2.653 171 N HA 0.724 5.464 4.740 -0.001 0.000 0.294 171 N C -0.357 175.094 175.510 -0.100 0.000 1.305 171 N CA -0.891 52.043 53.050 -0.193 0.000 0.827 171 N CB 0.555 39.030 38.487 -0.020 0.000 1.415 171 N HN -0.122 nan 8.380 nan 0.000 0.546 172 F N 0.366 120.413 119.950 0.162 0.000 2.518 172 F HA 0.599 5.126 4.527 0.000 0.000 0.338 172 F C 0.118 176.115 175.800 0.328 0.000 1.065 172 F CA -0.862 57.292 58.000 0.256 0.000 1.012 172 F CB 0.617 39.852 39.000 0.391 0.000 1.297 172 F HN 0.094 nan 8.300 nan 0.000 0.489 173 I N 2.036 123.000 120.570 0.658 0.000 2.509 173 I HA 0.398 4.567 4.170 -0.001 0.000 0.293 173 I C -0.940 175.411 176.117 0.389 0.000 1.020 173 I CA -0.532 61.056 61.300 0.480 0.000 1.088 173 I CB 2.028 40.301 38.000 0.457 0.000 1.267 173 I HN 0.262 nan 8.210 nan 0.000 0.430 174 I N 4.855 125.569 120.570 0.240 0.000 2.362 174 I HA 0.254 4.424 4.170 -0.001 0.000 0.289 174 I C -0.661 175.491 176.117 0.058 0.000 0.994 174 I CA -0.607 60.728 61.300 0.058 0.000 1.158 174 I CB 1.418 39.440 38.000 0.036 0.000 1.315 174 I HN 0.433 nan 8.210 nan 0.000 0.451 175 D N 7.691 128.099 120.400 0.013 0.000 2.225 175 D HA 0.400 5.040 4.640 -0.001 0.000 0.248 175 D C -0.368 175.869 176.300 -0.104 0.000 1.096 175 D CA -0.160 53.817 54.000 -0.038 0.000 0.863 175 D CB 2.150 42.910 40.800 -0.067 0.000 1.156 175 D HN 0.268 nan 8.370 nan 0.000 0.450 176 L N 1.940 123.074 121.223 -0.148 0.000 2.282 176 L HA 0.199 4.539 4.340 -0.001 0.000 0.288 176 L C 0.430 177.189 176.870 -0.185 0.000 1.033 176 L CA -0.771 53.951 54.840 -0.196 0.000 0.807 176 L CB 1.300 43.173 42.059 -0.310 0.000 1.209 176 L HN 0.209 nan 8.230 nan 0.000 0.423 177 D N 4.036 124.347 120.400 -0.148 0.000 2.494 177 D HA 0.195 4.835 4.640 -0.001 0.000 0.217 177 D C 0.724 176.942 176.300 -0.136 0.000 1.153 177 D CA -0.121 53.793 54.000 -0.143 0.000 0.954 177 D CB 0.722 41.452 40.800 -0.118 0.000 1.034 177 D HN 0.434 nan 8.370 nan 0.000 0.518 178 L N 2.000 123.104 121.223 -0.197 0.000 2.418 178 L HA 0.199 4.539 4.340 -0.001 0.000 0.218 178 L C 2.171 178.944 176.870 -0.161 0.000 1.125 178 L CA 0.431 55.137 54.840 -0.223 0.000 0.835 178 L CB -0.192 41.597 42.059 -0.450 0.000 0.953 178 L HN 0.596 nan 8.230 nan 0.000 0.454 179 G N 0.004 108.723 108.800 -0.134 0.000 3.078 179 G HA2 -0.375 3.585 3.960 -0.001 0.000 0.227 179 G HA3 -0.375 3.585 3.960 -0.001 0.000 0.227 179 G C 0.449 175.290 174.900 -0.097 0.000 1.306 179 G CA 0.430 45.472 45.100 -0.097 0.000 0.841 179 G HN 0.443 nan 8.290 nan 0.000 0.530 180 S N -0.788 114.837 115.700 -0.124 0.000 2.535 180 S HA 0.658 5.128 4.470 -0.001 0.000 0.272 180 S C -1.260 173.242 174.600 -0.163 0.000 1.149 180 S CA -0.425 57.709 58.200 -0.111 0.000 0.888 180 S CB 1.149 64.306 63.200 -0.072 0.000 1.110 180 S HN 0.902 nan 8.310 nan 0.000 0.463 181 I N 5.767 126.241 120.570 -0.159 0.000 2.698 181 I HA 0.340 4.510 4.170 -0.001 0.000 0.276 181 I C -1.868 174.194 176.117 -0.091 0.000 1.166 181 I CA -1.798 59.379 61.300 -0.204 0.000 1.101 181 I CB 2.060 39.881 38.000 -0.298 0.000 1.305 181 I HN 0.464 nan 8.210 nan 0.000 0.526 182 P HA -0.013 nan 4.420 nan 0.000 0.236 182 P C 0.177 177.480 177.300 0.006 0.000 1.177 182 P CA 0.953 64.042 63.100 -0.019 0.000 0.773 182 P CB 0.436 32.132 31.700 -0.007 0.000 0.878 183 D N 0.248 120.661 120.400 0.021 0.000 2.412 183 D HA 0.156 4.796 4.640 -0.001 0.000 0.276 183 D C -1.824 174.522 176.300 0.076 0.000 1.196 183 D CA -2.169 51.862 54.000 0.052 0.000 0.905 183 D CB 1.044 41.883 40.800 0.065 0.000 1.081 183 D HN -0.028 nan 8.370 nan 0.000 0.502 184 P HA -0.029 nan 4.420 nan 0.000 0.225 184 P C 1.710 179.072 177.300 0.104 0.000 1.156 184 P CA 0.082 63.226 63.100 0.074 0.000 0.787 184 P CB 0.854 32.593 31.700 0.065 0.000 0.802 185 I N 0.739 121.364 120.570 0.090 0.000 2.202 185 I HA -0.142 4.027 4.170 -0.001 0.000 0.242 185 I C 2.476 178.634 176.117 0.068 0.000 1.091 185 I CA 1.305 62.655 61.300 0.082 0.000 1.368 185 I CB -1.941 36.101 38.000 0.071 0.000 1.058 185 I HN -0.079 nan 8.210 nan 0.000 0.410 186 A N 0.223 123.086 122.820 0.073 0.000 1.933 186 A HA -0.246 4.073 4.320 -0.001 0.000 0.218 186 A C 2.339 179.938 177.584 0.024 0.000 1.175 186 A CA 1.359 53.428 52.037 0.055 0.000 0.628 186 A CB -1.062 17.975 19.000 0.062 0.000 0.814 186 A HN 0.355 nan 8.150 nan 0.000 0.444 187 F N 0.722 120.630 119.950 -0.071 0.000 2.113 187 F HA 0.002 4.528 4.527 -0.001 0.000 0.297 187 F C 2.437 178.098 175.800 -0.232 0.000 1.103 187 F CA 1.495 59.410 58.000 -0.141 0.000 1.248 187 F CB -0.483 38.416 39.000 -0.169 0.000 0.999 187 F HN 0.256 nan 8.300 nan 0.000 0.475 188 G N -0.007 108.752 108.800 -0.070 0.000 2.446 188 G HA2 -0.317 3.642 3.960 -0.001 0.000 0.217 188 G HA3 -0.317 3.642 3.960 -0.001 0.000 0.217 188 G C 1.524 176.296 174.900 -0.214 0.000 1.168 188 G CA 1.045 45.937 45.100 -0.347 0.000 0.771 188 G HN 0.288 nan 8.290 nan 0.000 0.551 189 N N 0.129 118.771 118.700 -0.096 0.000 2.094 189 N HA -0.119 4.621 4.740 -0.001 0.000 0.191 189 N C 2.073 177.490 175.510 -0.154 0.000 1.023 189 N CA 1.339 54.329 53.050 -0.099 0.000 0.857 189 N CB -0.411 38.083 38.487 0.012 0.000 1.013 189 N HN 0.401 nan 8.380 nan 0.000 0.426 190 M N 0.314 119.824 119.600 -0.150 0.000 2.099 190 M HA -0.066 4.413 4.480 -0.001 0.000 0.262 190 M C 1.708 177.910 176.300 -0.163 0.000 1.067 190 M CA 1.218 56.440 55.300 -0.131 0.000 1.124 190 M CB -0.021 32.400 32.600 -0.298 0.000 1.353 190 M HN 0.044 nan 8.290 nan 0.000 0.410 191 L N 0.086 121.134 121.223 -0.291 0.000 2.083 191 L HA -0.250 4.089 4.340 -0.001 0.000 0.209 191 L C 1.862 178.725 176.870 -0.011 0.000 1.083 191 L CA 1.062 55.825 54.840 -0.129 0.000 0.752 191 L CB -1.003 40.941 42.059 -0.192 0.000 0.899 191 L HN 0.291 nan 8.230 nan 0.000 0.433 192 D N -0.655 119.691 120.400 -0.090 0.000 2.218 192 D HA -0.164 4.476 4.640 -0.001 0.000 0.204 192 D C 1.796 177.978 176.300 -0.197 0.000 0.976 192 D CA 1.277 55.210 54.000 -0.113 0.000 0.853 192 D CB -0.199 40.438 40.800 -0.272 0.000 0.939 192 D HN 0.520 nan 8.370 nan 0.000 0.481 193 H N -0.939 118.155 119.070 0.041 0.000 2.547 193 H HA 0.085 4.640 4.556 -0.001 0.000 0.266 193 H C 0.545 175.899 175.328 0.042 0.000 0.988 193 H CA -0.159 55.908 56.048 0.032 0.000 1.147 193 H CB 0.214 29.983 29.762 0.012 0.000 1.365 193 H HN -0.056 nan 8.280 nan 0.000 0.589 194 Q N 1.755 121.634 119.800 0.130 0.000 2.314 194 Q HA 0.167 4.506 4.340 -0.001 0.000 0.257 194 Q C -0.769 175.295 176.000 0.106 0.000 0.975 194 Q CA -0.484 55.395 55.803 0.127 0.000 0.933 194 Q CB 0.583 29.426 28.738 0.175 0.000 1.195 194 Q HN 0.088 nan 8.270 nan 0.000 0.426 195 V N 4.896 124.858 119.914 0.081 0.000 2.540 195 V HA 0.324 4.443 4.120 -0.001 0.000 0.297 195 V C 1.463 177.591 176.094 0.056 0.000 1.024 195 V CA 1.539 63.878 62.300 0.066 0.000 1.105 195 V CB 0.169 32.024 31.823 0.052 0.000 0.938 195 V HN 1.073 nan 8.190 nan 0.000 0.482 196 G N 3.757 112.599 108.800 0.071 0.000 2.231 196 G HA2 -0.176 3.783 3.960 -0.001 0.000 0.206 196 G HA3 -0.176 3.783 3.960 -0.001 0.000 0.206 196 G C -0.056 174.909 174.900 0.109 0.000 0.996 196 G CA -0.103 45.041 45.100 0.074 0.000 0.645 196 G HN 0.733 nan 8.290 nan 0.000 0.498 197 V N 1.905 121.897 119.914 0.131 0.000 2.383 197 V HA 0.430 4.550 4.120 -0.001 0.000 0.275 197 V C 1.634 177.805 176.094 0.128 0.000 1.036 197 V CA 0.024 62.428 62.300 0.175 0.000 0.889 197 V CB 1.553 33.511 31.823 0.225 0.000 0.985 197 V HN 0.120 nan 8.190 nan 0.000 0.459 198 V N 3.371 123.357 119.914 0.120 0.000 2.379 198 V HA 0.105 4.225 4.120 -0.001 0.000 0.243 198 V C 0.647 176.773 176.094 0.053 0.000 1.035 198 V CA 1.316 63.661 62.300 0.076 0.000 1.035 198 V CB 0.004 31.868 31.823 0.067 0.000 0.673 198 V HN 0.929 nan 8.190 nan 0.000 0.457 199 E N -1.381 118.863 120.200 0.074 0.000 2.409 199 E HA 0.410 4.760 4.350 -0.001 0.000 0.280 199 E C -1.201 175.428 176.600 0.048 0.000 1.079 199 E CA -0.745 55.640 56.400 -0.024 0.000 0.840 199 E CB 1.335 31.009 29.700 -0.042 0.000 1.309 199 E HN 0.586 nan 8.360 nan 0.000 0.447 200 H N -1.128 117.994 119.070 0.086 0.000 2.949 200 H HA 0.680 5.235 4.556 -0.000 0.000 0.356 200 H C 0.543 175.980 175.328 0.182 0.000 1.212 200 H CA -0.645 55.477 56.048 0.124 0.000 1.136 200 H CB 1.554 31.375 29.762 0.099 0.000 1.869 200 H HN 0.516 nan 8.280 nan 0.000 0.556 201 G N 0.393 109.431 108.800 0.398 0.000 3.233 201 G HA2 0.168 4.128 3.960 -0.001 0.000 0.227 201 G HA3 0.168 4.128 3.960 -0.001 0.000 0.227 201 G C -0.192 175.033 174.900 0.541 0.000 1.175 201 G CA -0.333 45.035 45.100 0.446 0.000 0.781 201 G HN 0.450 nan 8.290 nan 0.000 0.542 202 L N 1.048 122.642 121.223 0.619 0.000 2.315 202 L HA 0.383 4.723 4.340 -0.001 0.000 0.283 202 L C -0.614 176.589 176.870 0.555 0.000 1.089 202 L CA -0.448 54.687 54.840 0.491 0.000 0.833 202 L CB 0.792 43.059 42.059 0.346 0.000 1.170 202 L HN 0.028 nan 8.230 nan 0.000 0.442 203 F N 3.072 123.171 119.950 0.248 0.000 2.308 203 F HA 0.327 4.854 4.527 -0.000 0.000 0.370 203 F C 0.325 176.325 175.800 0.333 0.000 1.100 203 F CA -0.780 57.421 58.000 0.334 0.000 1.108 203 F CB 0.880 40.208 39.000 0.546 0.000 1.293 203 F HN 0.501 nan 8.300 nan 0.000 0.478 204 N N 2.034 120.930 118.700 0.328 0.000 2.392 204 N HA 0.323 5.063 4.740 -0.001 0.000 0.283 204 N C 0.617 176.230 175.510 0.171 0.000 1.003 204 N CA -0.017 53.179 53.050 0.244 0.000 0.892 204 N CB 1.948 40.544 38.487 0.180 0.000 1.193 204 N HN 0.804 nan 8.380 nan 0.000 0.487 205 G N 1.522 110.411 108.800 0.149 0.000 2.179 205 G HA2 -0.306 3.653 3.960 -0.001 0.000 0.257 205 G HA3 -0.306 3.653 3.960 -0.001 0.000 0.257 205 G C 0.787 175.720 174.900 0.054 0.000 1.010 205 G CA 0.785 45.934 45.100 0.080 0.000 0.736 205 G HN 0.549 nan 8.290 nan 0.000 0.513 206 M N -1.196 118.454 119.600 0.084 0.000 2.738 206 M HA 0.234 4.714 4.480 -0.001 0.000 0.256 206 M C 1.603 177.919 176.300 0.027 0.000 1.253 206 M CA 0.367 55.739 55.300 0.121 0.000 1.223 206 M CB 0.150 32.945 32.600 0.324 0.000 1.263 206 M HN 0.092 nan 8.290 nan 0.000 0.521 207 V N 2.712 122.435 119.914 -0.318 0.000 2.673 207 V HA -0.053 4.066 4.120 -0.001 0.000 0.303 207 V C 0.788 176.627 176.094 -0.426 0.000 1.046 207 V CA 0.460 62.311 62.300 -0.749 0.000 1.126 207 V CB 0.519 31.257 31.823 -1.808 0.000 0.934 207 V HN 0.432 nan 8.190 nan 0.000 0.487 208 N N 4.816 123.286 118.700 -0.384 0.000 2.368 208 N HA 0.091 4.830 4.740 -0.001 0.000 0.176 208 N C 0.601 175.912 175.510 -0.333 0.000 1.021 208 N CA 0.470 53.342 53.050 -0.297 0.000 0.888 208 N CB 0.339 38.702 38.487 -0.207 0.000 0.995 208 N HN 0.691 nan 8.380 nan 0.000 0.437 209 R N 0.239 120.539 120.500 -0.334 0.000 2.604 209 R HA 0.353 4.693 4.340 -0.001 0.000 0.261 209 R C -2.154 174.052 176.300 -0.155 0.000 1.080 209 R CA -0.330 55.636 56.100 -0.224 0.000 0.917 209 R CB 1.361 31.494 30.300 -0.279 0.000 1.252 209 R HN -0.275 nan 8.270 nan 0.000 0.456 210 V N 5.521 125.454 119.914 0.032 0.000 2.540 210 V HA 0.528 4.647 4.120 -0.001 0.000 0.302 210 V C -0.218 175.910 176.094 0.056 0.000 1.035 210 V CA -0.650 61.696 62.300 0.076 0.000 0.873 210 V CB 1.835 33.759 31.823 0.169 0.000 0.992 210 V HN 0.610 nan 8.190 nan 0.000 0.428 211 I N 4.896 125.487 120.570 0.036 0.000 2.406 211 I HA 0.560 4.729 4.170 -0.001 0.000 0.290 211 I C -0.778 175.366 176.117 0.046 0.000 0.999 211 I CA -0.795 60.532 61.300 0.046 0.000 1.124 211 I CB 2.001 40.032 38.000 0.051 0.000 1.289 211 I HN 0.265 nan 8.210 nan 0.000 0.441 212 V N 5.340 125.278 119.914 0.040 0.000 2.540 212 V HA 0.596 4.716 4.120 -0.001 0.000 0.302 212 V C 0.591 176.700 176.094 0.024 0.000 1.035 212 V CA -0.664 61.651 62.300 0.024 0.000 0.873 212 V CB 1.578 33.408 31.823 0.010 0.000 0.992 212 V HN 0.884 nan 8.190 nan 0.000 0.428 218 V N 2.761 122.684 119.914 0.015 0.000 2.439 218 V HA 0.656 4.775 4.120 -0.001 0.000 0.282 218 V C -0.044 176.069 176.094 0.031 0.000 1.039 218 V CA -0.510 61.805 62.300 0.025 0.000 0.913 218 V CB 1.132 32.974 31.823 0.033 0.000 0.983 218 V HN 0.741 nan 8.190 nan 0.000 0.460 219 R N 4.491 125.012 120.500 0.036 0.000 2.621 219 R HA 0.785 5.125 4.340 -0.001 0.000 0.292 219 R C -1.482 174.852 176.300 0.056 0.000 0.969 219 R CA -0.823 55.302 56.100 0.041 0.000 0.887 219 R CB 1.867 32.187 30.300 0.033 0.000 1.180 219 R HN 0.520 nan 8.270 nan 0.000 0.450 220 I N 4.115 124.724 120.570 0.066 0.000 2.328 220 I HA 0.257 4.427 4.170 -0.001 0.000 0.287 220 I C -0.486 175.680 176.117 0.081 0.000 1.012 220 I CA -0.750 60.596 61.300 0.078 0.000 1.195 220 I CB 1.353 39.412 38.000 0.099 0.000 1.350 220 I HN 0.390 nan 8.210 nan 0.000 0.464 221 L N 6.298 127.587 121.223 0.110 0.000 2.272 221 L HA 0.444 4.784 4.340 -0.001 0.000 0.289 221 L C -0.005 176.943 176.870 0.130 0.000 1.032 221 L CA -0.757 54.198 54.840 0.191 0.000 0.810 221 L CB 0.841 43.081 42.059 0.302 0.000 1.205 221 L HN 0.455 nan 8.230 nan 0.000 0.422 222 E N 2.596 122.788 120.200 -0.013 0.000 2.227 222 E HA 0.468 4.818 4.350 -0.001 0.000 0.282 222 E C -0.165 176.045 176.600 -0.650 0.000 1.015 222 E CA -0.308 55.961 56.400 -0.218 0.000 0.823 222 E CB 2.053 31.672 29.700 -0.135 0.000 1.081 222 E HN 0.645 nan 8.360 nan 0.000 0.396 223 A N 3.275 125.523 122.820 -0.952 0.000 2.313 223 A HA 0.097 4.416 4.320 -0.001 0.000 0.261 223 A C 1.225 178.418 177.584 -0.652 0.000 1.090 223 A CA -0.330 50.856 52.037 -1.419 0.000 0.807 223 A CB 0.387 18.833 19.000 -0.924 0.000 1.055 223 A HN 0.607 nan 8.150 nan 0.000 0.492 224 N N 0.572 118.977 118.700 -0.491 0.000 2.009 224 N HA -0.131 4.609 4.740 -0.001 0.000 0.195 224 N C 0.425 175.817 175.510 -0.196 0.000 1.076 224 N CA 1.669 54.574 53.050 -0.242 0.000 0.863 224 N CB -0.650 37.754 38.487 -0.138 0.000 1.062 224 N HN 0.681 nan 8.380 nan 0.000 0.425 225 K N 0.000 120.308 120.400 -0.153 0.000 2.780 225 K HA 0.000 4.320 4.320 -0.001 0.000 0.191 225 K CA 0.000 56.210 56.287 -0.128 0.000 0.838 225 K CB 0.000 32.419 32.500 -0.135 0.000 1.064 225 K HN 0.000 nan 8.250 nan 0.000 0.543