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 2poe_1_A DATA FIRST_RESID 15 DATA SEQUENCE YFQGVRIITN YGDLKFELFC SQCPKACKNF LALSASGYYK NTIFHKNIKG DATA SEQUENCE FIIQGGDPTG TGKGGESIYG RYFDDEIYPE LKYDRRGILS MASKGAXKKP DATA SEQUENCE NTNGSQFFIT YSSLPQLNGE YVIFGKLIDG FETLNTLENC PSDKSHKPID DATA SEQUENCE EIIIKDIVIH SNP 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 15 Y HA 0.000 nan 4.550 nan 0.000 0.201 15 Y C 0.000 176.051 175.900 0.252 0.000 1.272 15 Y CA 0.000 58.159 58.100 0.099 0.000 1.940 15 Y CB 0.000 38.494 38.460 0.057 0.000 1.050 16 F N 4.541 124.538 119.950 0.079 0.000 2.569 16 F HA 0.216 4.742 4.527 -0.001 0.000 0.395 16 F C 0.668 176.519 175.800 0.084 0.000 1.028 16 F CA 0.076 58.135 58.000 0.099 0.000 1.158 16 F CB 0.417 39.500 39.000 0.139 0.000 1.023 16 F HN 0.544 nan 8.300 nan 0.000 0.547 17 Q N 2.164 122.115 119.800 0.251 0.000 2.368 17 Q HA 0.398 4.737 4.340 -0.001 0.000 0.237 17 Q C 0.356 176.440 176.000 0.140 0.000 0.987 17 Q CA -0.511 55.392 55.803 0.166 0.000 0.896 17 Q CB 1.472 30.288 28.738 0.130 0.000 1.241 17 Q HN 0.767 nan 8.270 nan 0.000 0.485 18 G N -0.149 108.737 108.800 0.144 0.000 2.420 18 G HA2 0.563 4.523 3.960 -0.001 0.000 0.331 18 G HA3 0.563 4.523 3.960 -0.001 0.000 0.331 18 G C -0.849 174.147 174.900 0.160 0.000 1.168 18 G CA -0.502 44.678 45.100 0.134 0.000 0.936 18 G HN 0.447 nan 8.290 nan 0.000 0.479 19 V N -0.634 119.374 119.914 0.156 0.000 3.001 19 V HA 0.862 4.981 4.120 -0.001 0.000 0.314 19 V C -0.459 175.737 176.094 0.169 0.000 1.099 19 V CA -1.573 60.834 62.300 0.179 0.000 0.989 19 V CB 2.057 34.009 31.823 0.214 0.000 1.040 19 V HN 0.822 nan 8.190 nan 0.000 0.434 20 R N 2.070 122.664 120.500 0.156 0.000 2.439 20 R HA 0.673 5.013 4.340 -0.001 0.000 0.310 20 R C -1.223 175.166 176.300 0.148 0.000 0.955 20 R CA -0.699 55.478 56.100 0.129 0.000 0.853 20 R CB 1.525 31.888 30.300 0.106 0.000 1.171 20 R HN 0.893 nan 8.270 nan 0.000 0.449 21 I N 6.638 127.330 120.570 0.203 0.000 2.337 21 I HA 0.208 4.377 4.170 -0.001 0.000 0.291 21 I C -0.006 176.219 176.117 0.180 0.000 1.046 21 I CA -0.356 61.066 61.300 0.204 0.000 1.324 21 I CB 1.036 39.226 38.000 0.318 0.000 1.409 21 I HN 0.509 nan 8.210 nan 0.000 0.494 22 I N 6.643 127.300 120.570 0.144 0.000 2.297 22 I HA 0.200 4.369 4.170 -0.001 0.000 0.291 22 I C 0.688 176.895 176.117 0.150 0.000 1.033 22 I CA -0.105 61.271 61.300 0.126 0.000 1.253 22 I CB 1.134 39.189 38.000 0.092 0.000 1.396 22 I HN 0.592 nan 8.210 nan 0.000 0.476 23 T N 1.280 115.939 114.554 0.176 0.000 2.940 23 T HA 0.235 4.584 4.350 -0.001 0.000 0.288 23 T C 0.958 175.744 174.700 0.143 0.000 1.045 23 T CA -0.937 61.293 62.100 0.216 0.000 1.018 23 T CB 1.403 70.478 68.868 0.346 0.000 1.151 23 T HN 0.591 nan 8.240 nan 0.000 0.529 24 N N -0.264 118.505 118.700 0.114 0.000 2.609 24 N HA -0.073 4.666 4.740 -0.001 0.000 0.190 24 N C 0.160 175.519 175.510 -0.252 0.000 1.157 24 N CA 0.721 53.729 53.050 -0.069 0.000 0.918 24 N CB -0.681 37.728 38.487 -0.130 0.000 0.978 24 N HN 0.767 nan 8.380 nan 0.000 0.448 25 Y N -0.437 119.912 120.300 0.081 0.000 2.612 25 Y HA 0.460 5.010 4.550 -0.001 0.000 0.250 25 Y C 1.416 177.347 175.900 0.052 0.000 1.175 25 Y CA 0.055 58.191 58.100 0.060 0.000 1.205 25 Y CB 0.705 39.199 38.460 0.056 0.000 1.201 25 Y HN 0.276 nan 8.280 nan 0.000 0.532 26 G N 0.005 108.899 108.800 0.156 0.000 2.408 26 G HA2 -0.098 3.861 3.960 -0.001 0.000 0.682 26 G HA3 -0.098 3.861 3.960 -0.001 0.000 0.682 26 G C -1.876 173.089 174.900 0.109 0.000 1.303 26 G CA -1.187 43.979 45.100 0.111 0.000 0.966 26 G HN -0.064 nan 8.290 nan 0.000 0.560 27 D N -0.092 120.349 120.400 0.069 0.000 2.163 27 D HA 0.667 5.306 4.640 -0.001 0.000 0.248 27 D C 0.199 176.501 176.300 0.003 0.000 1.035 27 D CA -0.082 53.952 54.000 0.056 0.000 0.872 27 D CB 1.642 42.463 40.800 0.036 0.000 1.183 27 D HN 0.478 nan 8.370 nan 0.000 0.445 28 L N 1.607 122.839 121.223 0.015 0.000 2.333 28 L HA 0.414 4.753 4.340 -0.001 0.000 0.280 28 L C 0.234 177.003 176.870 -0.168 0.000 1.004 28 L CA -0.714 54.048 54.840 -0.129 0.000 0.820 28 L CB 1.559 43.633 42.059 0.026 0.000 1.247 28 L HN 0.032 nan 8.230 nan 0.000 0.416 29 K N 3.316 123.484 120.400 -0.386 0.000 2.235 29 K HA 0.576 4.895 4.320 -0.001 0.000 0.266 29 K C -1.592 174.693 176.600 -0.524 0.000 0.980 29 K CA -0.463 55.638 56.287 -0.310 0.000 0.849 29 K CB 1.072 33.400 32.500 -0.287 0.000 1.098 29 K HN 0.284 nan 8.250 nan 0.000 0.445 30 F N 1.760 121.607 119.950 -0.172 0.000 2.508 30 F HA 0.258 4.785 4.527 -0.001 0.000 0.325 30 F C 0.412 176.097 175.800 -0.191 0.000 1.090 30 F CA -0.773 57.088 58.000 -0.232 0.000 0.945 30 F CB 1.774 40.584 39.000 -0.317 0.000 1.156 30 F HN 0.477 nan 8.300 nan 0.000 0.463 31 E N 3.887 124.065 120.200 -0.037 0.000 2.249 31 E HA 0.438 4.787 4.350 -0.001 0.000 0.280 31 E C -1.358 175.065 176.600 -0.294 0.000 1.016 31 E CA -0.421 55.949 56.400 -0.050 0.000 0.830 31 E CB 0.913 30.645 29.700 0.053 0.000 1.081 31 E HN 0.603 nan 8.360 nan 0.000 0.395 32 L N 4.788 125.874 121.223 -0.228 0.000 2.343 32 L HA 0.330 4.669 4.340 -0.001 0.000 0.275 32 L C -0.138 176.442 176.870 -0.482 0.000 1.056 32 L CA -0.801 53.803 54.840 -0.394 0.000 0.804 32 L CB 1.026 43.021 42.059 -0.108 0.000 1.203 32 L HN 0.669 nan 8.230 nan 0.000 0.440 33 F N 1.100 120.800 119.950 -0.416 0.000 2.573 33 F HA 0.106 4.632 4.527 -0.002 0.000 0.349 33 F C 1.460 176.819 175.800 -0.735 0.000 1.213 33 F CA -0.927 56.569 58.000 -0.841 0.000 1.300 33 F CB 0.039 38.809 39.000 -0.383 0.000 1.661 33 F HN 0.617 nan 8.300 nan 0.000 0.616 34 C N -0.334 118.545 119.300 -0.701 0.000 2.393 34 C HA -0.233 4.226 4.460 -0.001 0.000 0.276 34 C C 2.833 177.827 174.990 0.006 0.000 1.215 34 C CA 1.624 60.550 59.018 -0.153 0.000 1.743 34 C CB -0.929 26.869 27.740 0.096 0.000 2.044 34 C HN 0.731 nan 8.230 nan 0.000 0.464 35 S N 0.265 116.066 115.700 0.168 0.000 2.368 35 S HA -0.229 4.240 4.470 -0.001 0.000 0.225 35 S C 1.839 176.502 174.600 0.104 0.000 1.030 35 S CA 1.572 59.922 58.200 0.250 0.000 0.999 35 S CB -0.394 63.070 63.200 0.440 0.000 0.844 35 S HN 0.715 nan 8.310 nan 0.000 0.459 36 Q N -0.799 119.033 119.800 0.052 0.000 2.163 36 Q HA 0.131 4.470 4.340 -0.001 0.000 0.198 36 Q C 0.415 176.510 176.000 0.158 0.000 0.954 36 Q CA 0.700 56.508 55.803 0.008 0.000 0.851 36 Q CB 0.214 28.933 28.738 -0.031 0.000 0.928 36 Q HN 0.437 nan 8.270 nan 0.000 0.459 37 C N 1.452 120.847 119.300 0.159 0.000 3.290 37 C HA 0.273 4.732 4.460 -0.001 0.000 0.206 37 C C -1.620 173.435 174.990 0.109 0.000 1.639 37 C CA -1.189 57.949 59.018 0.199 0.000 1.408 37 C CB 0.240 28.135 27.740 0.257 0.000 2.197 37 C HN 0.354 nan 8.230 nan 0.000 0.508 38 P HA -0.127 nan 4.420 nan 0.000 0.219 38 P C 1.321 178.641 177.300 0.034 0.000 1.150 38 P CA 1.520 64.653 63.100 0.055 0.000 0.814 38 P CB 0.322 32.056 31.700 0.057 0.000 0.787 39 K N 0.177 120.594 120.400 0.029 0.000 2.025 39 K HA -0.016 4.303 4.320 -0.001 0.000 0.207 39 K C 2.424 178.977 176.600 -0.078 0.000 1.049 39 K CA 1.413 57.684 56.287 -0.026 0.000 0.933 39 K CB -0.698 31.730 32.500 -0.120 0.000 0.714 39 K HN 0.002 nan 8.250 nan 0.000 0.438 40 A N 1.316 124.144 122.820 0.014 0.000 1.877 40 A HA -0.192 4.127 4.320 -0.001 0.000 0.216 40 A C 2.458 179.825 177.584 -0.360 0.000 1.186 40 A CA 1.577 53.539 52.037 -0.125 0.000 0.620 40 A CB -1.066 17.827 19.000 -0.179 0.000 0.822 40 A HN 0.419 nan 8.150 nan 0.000 0.443 41 C N -0.924 118.276 119.300 -0.168 0.000 2.453 41 C HA -0.038 4.421 4.460 -0.001 0.000 0.277 41 C C 2.713 177.699 174.990 -0.007 0.000 1.262 41 C CA 1.429 60.423 59.018 -0.041 0.000 1.718 41 C CB -0.938 26.833 27.740 0.052 0.000 2.031 41 C HN 0.761 nan 8.230 nan 0.000 0.480 42 K N 1.863 122.244 120.400 -0.032 0.000 2.057 42 K HA -0.175 4.144 4.320 -0.001 0.000 0.207 42 K C 1.721 178.231 176.600 -0.149 0.000 1.049 42 K CA 2.117 58.373 56.287 -0.051 0.000 0.931 42 K CB -0.478 32.015 32.500 -0.011 0.000 0.714 42 K HN 0.482 nan 8.250 nan 0.000 0.440 43 N N -0.560 117.995 118.700 -0.241 0.000 2.069 43 N HA -0.204 4.535 4.740 -0.001 0.000 0.191 43 N C 1.578 176.995 175.510 -0.155 0.000 1.031 43 N CA 1.673 54.498 53.050 -0.375 0.000 0.852 43 N CB -0.349 37.813 38.487 -0.542 0.000 1.018 43 N HN 0.272 nan 8.380 nan 0.000 0.423 44 F N 0.728 120.552 119.950 -0.210 0.000 2.146 44 F HA 0.062 4.588 4.527 -0.002 0.000 0.298 44 F C 1.876 177.676 175.800 -0.000 0.000 1.096 44 F CA 1.058 59.027 58.000 -0.051 0.000 1.275 44 F CB -0.268 38.663 39.000 -0.115 0.000 1.008 44 F HN 0.069 nan 8.300 nan 0.000 0.480 45 L N -0.371 120.872 121.223 0.034 0.000 2.046 45 L HA -0.198 4.142 4.340 -0.001 0.000 0.208 45 L C 2.726 179.527 176.870 -0.116 0.000 1.077 45 L CA 1.263 56.077 54.840 -0.043 0.000 0.747 45 L CB -1.186 40.881 42.059 0.014 0.000 0.896 45 L HN 0.225 nan 8.230 nan 0.000 0.432 46 A N -0.020 122.711 122.820 -0.149 0.000 1.897 46 A HA -0.074 4.245 4.320 -0.001 0.000 0.215 46 A C 2.236 179.682 177.584 -0.231 0.000 1.181 46 A CA 0.934 52.861 52.037 -0.184 0.000 0.620 46 A CB -0.541 18.323 19.000 -0.227 0.000 0.821 46 A HN 0.312 nan 8.150 nan 0.000 0.443 47 L N -0.325 120.714 121.223 -0.307 0.000 2.012 47 L HA -0.188 4.152 4.340 -0.001 0.000 0.210 47 L C 2.863 179.550 176.870 -0.305 0.000 1.073 47 L CA 1.568 56.153 54.840 -0.424 0.000 0.748 47 L CB -0.653 40.998 42.059 -0.681 0.000 0.891 47 L HN 0.318 nan 8.230 nan 0.000 0.431 48 S N 0.047 115.617 115.700 -0.216 0.000 2.359 48 S HA -0.215 4.254 4.470 -0.001 0.000 0.224 48 S C 2.187 176.740 174.600 -0.079 0.000 1.035 48 S CA 1.387 59.528 58.200 -0.099 0.000 1.018 48 S CB -0.362 62.716 63.200 -0.202 0.000 0.876 48 S HN 0.515 nan 8.310 nan 0.000 0.448 49 A N 1.504 124.267 122.820 -0.096 0.000 1.930 49 A HA -0.062 4.257 4.320 -0.001 0.000 0.217 49 A C 2.192 179.741 177.584 -0.059 0.000 1.175 49 A CA 1.763 53.760 52.037 -0.066 0.000 0.627 49 A CB -0.743 18.217 19.000 -0.066 0.000 0.815 49 A HN 0.608 nan 8.150 nan 0.000 0.443 50 S N -1.247 114.406 115.700 -0.079 0.000 2.660 50 S HA 0.345 4.814 4.470 -0.001 0.000 0.223 50 S C 1.350 175.930 174.600 -0.033 0.000 0.963 50 S CA 1.014 59.178 58.200 -0.061 0.000 0.932 50 S CB -0.721 62.428 63.200 -0.084 0.000 0.775 50 S HN 1.941 nan 8.310 nan 0.000 0.531 51 G N 0.444 109.226 108.800 -0.030 0.000 2.153 51 G HA2 -0.394 3.565 3.960 -0.001 0.000 0.252 51 G HA3 -0.394 3.565 3.960 -0.001 0.000 0.252 51 G C 0.214 175.107 174.900 -0.012 0.000 0.994 51 G CA 0.429 45.522 45.100 -0.012 0.000 0.698 51 G HN 0.647 nan 8.290 nan 0.000 0.521 52 Y N -0.293 119.874 120.300 -0.222 0.000 2.403 52 Y HA 0.034 4.582 4.550 -0.002 0.000 0.291 52 Y C 2.184 177.919 175.900 -0.276 0.000 1.143 52 Y CA 2.194 60.108 58.100 -0.310 0.000 1.257 52 Y CB 0.001 38.161 38.460 -0.500 0.000 0.984 52 Y HN 0.496 nan 8.280 nan 0.000 0.550 53 Y N -0.439 119.897 120.300 0.060 0.000 2.458 53 Y HA 0.184 4.733 4.550 -0.002 0.000 0.256 53 Y C 0.572 176.459 175.900 -0.022 0.000 1.159 53 Y CA -0.629 57.485 58.100 0.024 0.000 1.261 53 Y CB 0.185 38.675 38.460 0.050 0.000 1.119 53 Y HN -0.291 nan 8.280 nan 0.000 0.524 54 K N 1.904 122.355 120.400 0.086 0.000 2.451 54 K HA -0.063 4.256 4.320 -0.001 0.000 0.280 54 K C 0.186 176.796 176.600 0.016 0.000 1.020 54 K CA 0.187 56.501 56.287 0.045 0.000 1.008 54 K CB 0.165 32.675 32.500 0.017 0.000 0.917 54 K HN 0.132 nan 8.250 nan 0.000 0.478 55 N N 1.045 119.759 118.700 0.024 0.000 2.740 55 N HA -0.159 4.580 4.740 -0.001 0.000 0.248 55 N C -1.003 174.508 175.510 0.002 0.000 1.062 55 N CA 1.234 54.291 53.050 0.013 0.000 0.704 55 N CB -0.950 37.537 38.487 -0.001 0.000 0.968 55 N HN 0.817 nan 8.380 nan 0.000 0.547 56 T N -2.196 112.364 114.554 0.009 0.000 2.938 56 T HA 0.768 5.117 4.350 -0.001 0.000 0.285 56 T C 0.783 175.465 174.700 -0.030 0.000 1.028 56 T CA -0.750 61.345 62.100 -0.009 0.000 1.005 56 T CB 1.942 70.820 68.868 0.016 0.000 1.157 56 T HN 0.356 nan 8.240 nan 0.000 0.550 57 I N -2.273 118.277 120.570 -0.033 0.000 2.797 57 I HA 0.695 4.865 4.170 -0.001 0.000 0.307 57 I C -1.192 174.871 176.117 -0.089 0.000 1.033 57 I CA -1.688 59.612 61.300 -0.001 0.000 1.071 57 I CB 1.516 39.568 38.000 0.087 0.000 1.255 57 I HN 0.525 nan 8.210 nan 0.000 0.445 58 F N 4.182 124.162 119.950 0.049 0.000 2.413 58 F HA 0.244 4.769 4.527 -0.003 0.000 0.359 58 F C 1.748 177.545 175.800 -0.006 0.000 1.122 58 F CA -0.189 57.786 58.000 -0.041 0.000 1.160 58 F CB 0.373 39.346 39.000 -0.045 0.000 1.146 58 F HN 0.570 nan 8.300 nan 0.000 0.514 59 H N 1.865 121.013 119.070 0.130 0.000 2.551 59 H HA 0.156 4.710 4.556 -0.003 0.000 0.266 59 H C 0.028 175.419 175.328 0.106 0.000 0.964 59 H CA 0.075 56.179 56.048 0.094 0.000 1.180 59 H CB 0.400 30.192 29.762 0.049 0.000 1.408 59 H HN 0.468 nan 8.280 nan 0.000 0.563 60 K N 0.672 120.949 120.400 -0.206 0.000 2.535 60 K HA 0.264 4.583 4.320 -0.001 0.000 0.250 60 K C -1.793 174.779 176.600 -0.046 0.000 0.948 60 K CA -0.651 55.588 56.287 -0.079 0.000 0.796 60 K CB 2.252 34.659 32.500 -0.155 0.000 1.216 60 K HN 0.217 nan 8.250 nan 0.000 0.432 61 N N 5.636 124.366 118.700 0.051 0.000 2.533 61 N HA 0.351 5.090 4.740 -0.001 0.000 0.289 61 N C -1.534 174.045 175.510 0.115 0.000 1.103 61 N CA -0.527 52.566 53.050 0.071 0.000 0.877 61 N CB 0.977 39.496 38.487 0.054 0.000 1.419 61 N HN 0.487 nan 8.380 nan 0.000 0.517 62 I N 2.895 123.548 120.570 0.139 0.000 2.448 62 I HA 0.200 4.369 4.170 -0.001 0.000 0.281 62 I C 0.176 176.391 176.117 0.163 0.000 1.027 62 I CA -0.753 60.608 61.300 0.102 0.000 1.111 62 I CB 1.615 39.632 38.000 0.028 0.000 1.236 62 I HN 0.361 nan 8.210 nan 0.000 0.452 63 K N 4.689 125.099 120.400 0.016 0.000 2.524 63 K HA 0.087 4.406 4.320 -0.001 0.000 0.279 63 K C 1.265 177.858 176.600 -0.012 0.000 0.993 63 K CA 1.366 57.572 56.287 -0.136 0.000 1.030 63 K CB 0.345 32.763 32.500 -0.136 0.000 0.891 63 K HN 0.916 nan 8.250 nan 0.000 0.488 64 G N 3.307 112.080 108.800 -0.045 0.000 2.196 64 G HA2 -0.318 3.641 3.960 -0.001 0.000 0.268 64 G HA3 -0.318 3.641 3.960 -0.001 0.000 0.268 64 G C 0.094 175.177 174.900 0.305 0.000 0.975 64 G CA 0.615 45.787 45.100 0.120 0.000 0.648 64 G HN 0.641 nan 8.290 nan 0.000 0.538 65 F N 0.628 120.684 119.950 0.178 0.000 2.060 65 F HA 0.719 5.245 4.527 -0.002 0.000 0.218 65 F C 0.861 176.709 175.800 0.080 0.000 1.186 65 F CA 0.426 58.471 58.000 0.076 0.000 1.281 65 F CB 0.199 39.170 39.000 -0.048 0.000 1.741 65 F HN 0.397 nan 8.300 nan 0.000 0.359 66 I N -0.131 120.294 120.570 -0.242 0.000 3.095 66 I HA 0.504 4.673 4.170 -0.001 0.000 0.310 66 I C -1.742 174.199 176.117 -0.293 0.000 1.196 66 I CA -0.960 60.041 61.300 -0.498 0.000 0.985 66 I CB 2.848 40.346 38.000 -0.837 0.000 1.250 66 I HN 0.312 nan 8.210 nan 0.000 0.446 67 I N 2.852 123.171 120.570 -0.417 0.000 2.436 67 I HA 0.449 4.618 4.170 -0.001 0.000 0.289 67 I C -1.124 174.904 176.117 -0.149 0.000 1.010 67 I CA -0.294 60.837 61.300 -0.283 0.000 1.098 67 I CB 1.725 39.452 38.000 -0.455 0.000 1.266 67 I HN 0.832 nan 8.210 nan 0.000 0.434 68 Q N 5.512 125.255 119.800 -0.095 0.000 2.353 68 Q HA 0.743 5.083 4.340 -0.001 0.000 0.268 68 Q C -1.031 174.862 176.000 -0.177 0.000 1.045 68 Q CA -0.618 55.110 55.803 -0.125 0.000 0.811 68 Q CB 2.278 30.857 28.738 -0.266 0.000 1.305 68 Q HN 0.880 nan 8.270 nan 0.000 0.447 69 G N 0.023 108.586 108.800 -0.395 0.000 2.947 69 G HA2 0.579 4.538 3.960 -0.001 0.000 0.293 69 G HA3 0.579 4.538 3.960 -0.001 0.000 0.293 69 G C 0.119 174.674 174.900 -0.574 0.000 1.243 69 G CA -0.240 44.533 45.100 -0.546 0.000 0.802 69 G HN 1.213 nan 8.290 nan 0.000 0.560 70 G N -0.724 107.851 108.800 -0.375 0.000 2.141 70 G HA2 -0.154 3.805 3.960 -0.001 0.000 0.231 70 G HA3 -0.154 3.805 3.960 -0.001 0.000 0.231 70 G C -0.122 174.997 174.900 0.365 0.000 0.984 70 G CA 0.693 45.911 45.100 0.196 0.000 0.660 70 G HN 0.897 nan 8.290 nan 0.000 0.525 71 D N 0.483 120.983 120.400 0.167 0.000 2.392 71 D HA 0.490 5.129 4.640 -0.001 0.000 0.228 71 D C -0.248 176.052 176.300 -0.001 0.000 1.074 71 D CA -2.058 51.997 54.000 0.093 0.000 0.838 71 D CB 1.740 42.523 40.800 -0.028 0.000 1.067 71 D HN 0.098 nan 8.370 nan 0.000 0.511 72 P HA -0.118 nan 4.420 nan 0.000 0.217 72 P C 1.334 178.556 177.300 -0.130 0.000 1.150 72 P CA 0.892 63.860 63.100 -0.220 0.000 0.832 72 P CB 0.259 31.666 31.700 -0.488 0.000 0.787 73 T N -1.127 113.368 114.554 -0.099 0.000 2.881 73 T HA 0.011 4.360 4.350 -0.001 0.000 0.270 73 T C 1.547 176.204 174.700 -0.071 0.000 1.068 73 T CA 1.815 63.870 62.100 -0.075 0.000 1.131 73 T CB -1.154 67.675 68.868 -0.065 0.000 0.871 73 T HN 0.371 nan 8.240 nan 0.000 0.479 74 G N 0.701 109.453 108.800 -0.081 0.000 2.175 74 G HA2 -0.343 3.616 3.960 -0.001 0.000 0.265 74 G HA3 -0.343 3.616 3.960 -0.001 0.000 0.265 74 G C 1.037 175.851 174.900 -0.143 0.000 0.979 74 G CA 1.452 46.509 45.100 -0.071 0.000 0.663 74 G HN 0.698 nan 8.290 nan 0.000 0.533 75 T N -3.519 110.914 114.554 -0.201 0.000 3.037 75 T HA 0.445 4.794 4.350 -0.001 0.000 0.251 75 T C 2.368 176.870 174.700 -0.331 0.000 1.079 75 T CA 1.650 63.641 62.100 -0.183 0.000 1.067 75 T CB 0.454 69.264 68.868 -0.097 0.000 0.948 75 T HN 2.119 nan 8.240 nan 0.000 0.496 76 G N 1.587 110.029 108.800 -0.597 0.000 2.176 76 G HA2 -0.220 3.739 3.960 -0.001 0.000 0.232 76 G HA3 -0.220 3.739 3.960 -0.001 0.000 0.232 76 G C 0.931 175.738 174.900 -0.156 0.000 0.986 76 G CA 0.303 45.042 45.100 -0.601 0.000 0.643 76 G HN 0.499 nan 8.290 nan 0.000 0.522 77 K N 0.531 120.864 120.400 -0.112 0.000 2.354 77 K HA 0.281 4.601 4.320 -0.001 0.000 0.194 77 K C 1.513 178.115 176.600 0.003 0.000 1.045 77 K CA 0.697 56.971 56.287 -0.022 0.000 1.026 77 K CB 0.994 33.484 32.500 -0.016 0.000 0.866 77 K HN 0.459 nan 8.250 nan 0.000 0.530 78 G N 0.227 109.018 108.800 -0.015 0.000 2.642 78 G HA2 0.553 4.512 3.960 -0.001 0.000 0.291 78 G HA3 0.553 4.512 3.960 -0.001 0.000 0.291 78 G C -0.306 174.640 174.900 0.076 0.000 1.345 78 G CA -0.077 45.033 45.100 0.017 0.000 1.043 78 G HN 0.220 nan 8.290 nan 0.000 0.528 79 G N -1.358 107.509 108.800 0.111 0.000 2.788 79 G HA2 0.196 4.155 3.960 -0.001 0.000 0.686 79 G HA3 0.196 4.155 3.960 -0.001 0.000 0.686 79 G C -0.786 174.209 174.900 0.158 0.000 1.147 79 G CA -0.208 45.027 45.100 0.224 0.000 0.755 79 G HN 0.708 nan 8.290 nan 0.000 0.634 80 E N -0.428 119.856 120.200 0.141 0.000 2.446 80 E HA 0.705 5.054 4.350 -0.001 0.000 0.276 80 E C 0.293 176.866 176.600 -0.044 0.000 0.969 80 E CA -0.465 55.953 56.400 0.030 0.000 0.800 80 E CB 2.103 31.790 29.700 -0.023 0.000 1.341 80 E HN 0.964 nan 8.360 nan 0.000 0.460 81 S N -0.055 115.661 115.700 0.028 0.000 2.693 81 S HA 0.252 4.721 4.470 -0.001 0.000 0.276 81 S C 1.359 175.809 174.600 -0.250 0.000 1.192 81 S CA -0.644 57.540 58.200 -0.027 0.000 0.994 81 S CB 0.402 63.821 63.200 0.364 0.000 1.012 81 S HN 0.698 nan 8.310 nan 0.000 0.550 82 I N -1.813 118.447 120.570 -0.517 0.000 2.850 82 I HA -0.034 4.135 4.170 -0.001 0.000 0.266 82 I C 0.981 176.804 176.117 -0.490 0.000 1.257 82 I CA 1.018 61.970 61.300 -0.579 0.000 1.465 82 I CB -0.591 36.979 38.000 -0.716 0.000 1.091 82 I HN 0.672 nan 8.210 nan 0.000 0.467 83 Y N 2.091 122.325 120.300 -0.111 0.000 2.457 83 Y HA 0.547 5.096 4.550 -0.002 0.000 0.263 83 Y C 1.430 177.331 175.900 0.002 0.000 1.164 83 Y CA 0.168 58.238 58.100 -0.050 0.000 1.274 83 Y CB 0.259 38.707 38.460 -0.020 0.000 1.097 83 Y HN 0.410 nan 8.280 nan 0.000 0.523 84 G N 0.107 108.963 108.800 0.093 0.000 2.316 84 G HA2 -0.167 3.792 3.960 -0.001 0.000 0.349 84 G HA3 -0.167 3.792 3.960 -0.001 0.000 0.349 84 G C 0.134 175.058 174.900 0.039 0.000 1.274 84 G CA -0.353 44.783 45.100 0.060 0.000 1.018 84 G HN 0.052 nan 8.290 nan 0.000 0.486 85 R N -1.014 119.452 120.500 -0.056 0.000 2.091 85 R HA 0.047 4.386 4.340 -0.001 0.000 0.238 85 R C 0.320 176.472 176.300 -0.246 0.000 1.136 85 R CA 1.538 57.481 56.100 -0.261 0.000 0.959 85 R CB -0.179 29.820 30.300 -0.502 0.000 0.856 85 R HN 0.531 nan 8.270 nan 0.000 0.437 86 Y N -1.498 118.893 120.300 0.152 0.000 2.576 86 Y HA 0.372 4.922 4.550 0.001 0.000 0.346 86 Y C -0.621 175.439 175.900 0.266 0.000 1.018 86 Y CA -1.665 56.520 58.100 0.141 0.000 1.050 86 Y CB 1.930 40.420 38.460 0.051 0.000 1.280 86 Y HN -0.045 nan 8.280 nan 0.000 0.474 87 F N -1.671 118.435 119.950 0.260 0.000 2.643 87 F HA 0.627 5.156 4.527 0.002 0.000 0.314 87 F C -1.284 174.530 175.800 0.025 0.000 1.096 87 F CA -1.360 56.701 58.000 0.102 0.000 0.953 87 F CB 0.962 40.016 39.000 0.089 0.000 1.345 87 F HN 0.220 nan 8.300 nan 0.000 0.468 88 D N 1.243 121.698 120.400 0.092 0.000 2.362 88 D HA 0.136 4.775 4.640 -0.001 0.000 0.242 88 D C -0.652 175.604 176.300 -0.074 0.000 1.132 88 D CA 0.151 54.132 54.000 -0.032 0.000 0.907 88 D CB 0.619 41.416 40.800 -0.005 0.000 1.195 88 D HN 0.432 nan 8.370 nan 0.000 0.429 89 D N 1.101 121.430 120.400 -0.118 0.000 2.389 89 D HA 0.065 4.704 4.640 -0.001 0.000 0.247 89 D C -0.073 176.164 176.300 -0.105 0.000 1.128 89 D CA 0.351 54.277 54.000 -0.124 0.000 0.884 89 D CB 0.620 41.334 40.800 -0.143 0.000 1.194 89 D HN 0.267 nan 8.370 nan 0.000 0.441 90 E N 1.763 121.901 120.200 -0.104 0.000 2.256 90 E HA 0.399 4.748 4.350 -0.001 0.000 0.243 90 E C -0.395 175.899 176.600 -0.509 0.000 0.925 90 E CA -0.240 56.030 56.400 -0.217 0.000 0.748 90 E CB 1.015 30.764 29.700 0.081 0.000 1.206 90 E HN 0.292 nan 8.360 nan 0.000 0.428 91 I N 2.979 123.045 120.570 -0.840 0.000 2.498 91 I HA 0.414 4.583 4.170 -0.001 0.000 0.290 91 I C -1.074 174.522 176.117 -0.869 0.000 1.032 91 I CA -0.824 60.103 61.300 -0.622 0.000 1.073 91 I CB 1.113 38.951 38.000 -0.270 0.000 1.251 91 I HN 0.394 nan 8.210 nan 0.000 0.426 92 Y N 5.274 125.578 120.300 0.006 0.000 2.534 92 Y HA 0.326 4.877 4.550 0.001 0.000 0.345 92 Y C -2.002 173.891 175.900 -0.013 0.000 1.031 92 Y CA -1.724 56.372 58.100 -0.006 0.000 1.022 92 Y CB 1.276 39.727 38.460 -0.016 0.000 1.292 92 Y HN 0.353 nan 8.280 nan 0.000 0.459 93 P HA -0.158 nan 4.420 nan 0.000 0.218 93 P C 0.419 177.755 177.300 0.059 0.000 1.148 93 P CA 1.623 64.772 63.100 0.081 0.000 0.822 93 P CB 0.334 32.073 31.700 0.065 0.000 0.784 94 E N -1.069 119.169 120.200 0.063 0.000 2.347 94 E HA -0.008 4.341 4.350 -0.001 0.000 0.196 94 E C 0.365 176.941 176.600 -0.041 0.000 1.008 94 E CA 0.487 56.885 56.400 -0.003 0.000 0.852 94 E CB -0.377 29.299 29.700 -0.041 0.000 0.783 94 E HN 0.278 nan 8.360 nan 0.000 0.505 95 L N 1.570 122.791 121.223 -0.004 0.000 2.276 95 L HA 0.406 4.745 4.340 -0.001 0.000 0.286 95 L C -0.103 176.712 176.870 -0.090 0.000 1.024 95 L CA -0.423 54.372 54.840 -0.075 0.000 0.826 95 L CB 1.025 43.073 42.059 -0.018 0.000 1.211 95 L HN -0.098 nan 8.230 nan 0.000 0.422 96 K N 2.137 122.468 120.400 -0.114 0.000 2.443 96 K HA 0.391 4.710 4.320 -0.001 0.000 0.251 96 K C -1.167 175.344 176.600 -0.149 0.000 0.972 96 K CA -0.897 55.332 56.287 -0.097 0.000 0.833 96 K CB 2.355 34.866 32.500 0.018 0.000 1.317 96 K HN 0.241 nan 8.250 nan 0.000 0.441 97 Y N 2.157 122.512 120.300 0.093 0.000 2.734 97 Y HA -0.021 4.529 4.550 0.000 0.000 0.353 97 Y C 0.614 176.566 175.900 0.086 0.000 1.244 97 Y CA -0.012 58.145 58.100 0.096 0.000 1.950 97 Y CB -0.405 38.126 38.460 0.118 0.000 2.028 97 Y HN 0.539 nan 8.280 nan 0.000 0.421 98 D N -0.228 120.264 120.400 0.154 0.000 2.440 98 D HA 0.100 4.739 4.640 -0.001 0.000 0.216 98 D C 0.330 176.697 176.300 0.112 0.000 1.150 98 D CA -0.311 53.762 54.000 0.120 0.000 0.832 98 D CB 0.311 41.157 40.800 0.076 0.000 0.992 98 D HN 0.495 nan 8.370 nan 0.000 0.502 99 R N -1.408 119.174 120.500 0.136 0.000 2.712 99 R HA 0.424 4.763 4.340 -0.001 0.000 0.272 99 R C -1.127 175.267 176.300 0.158 0.000 1.032 99 R CA -1.064 55.115 56.100 0.132 0.000 0.874 99 R CB 1.263 31.636 30.300 0.121 0.000 1.256 99 R HN -0.066 nan 8.270 nan 0.000 0.468 100 R N 0.342 120.942 120.500 0.168 0.000 2.491 100 R HA 0.341 4.680 4.340 -0.001 0.000 0.283 100 R C 0.372 176.782 176.300 0.183 0.000 1.072 100 R CA 1.436 57.649 56.100 0.188 0.000 1.048 100 R CB 0.453 30.884 30.300 0.218 0.000 0.983 100 R HN 0.995 nan 8.270 nan 0.000 0.450 101 G N 4.330 113.187 108.800 0.096 0.000 2.130 101 G HA2 -0.185 3.774 3.960 -0.001 0.000 0.216 101 G HA3 -0.185 3.774 3.960 -0.001 0.000 0.216 101 G C 0.007 174.944 174.900 0.063 0.000 0.999 101 G CA -0.241 44.863 45.100 0.008 0.000 0.686 101 G HN 0.470 nan 8.290 nan 0.000 0.515 102 I N 0.431 121.042 120.570 0.068 0.000 2.634 102 I HA 0.376 4.545 4.170 -0.001 0.000 0.284 102 I C 0.585 176.622 176.117 -0.133 0.000 1.124 102 I CA -0.602 60.702 61.300 0.005 0.000 1.417 102 I CB 1.205 39.233 38.000 0.046 0.000 1.396 102 I HN 0.168 nan 8.210 nan 0.000 0.571 103 L N 6.548 127.542 121.223 -0.382 0.000 2.296 103 L HA 0.487 4.826 4.340 -0.001 0.000 0.286 103 L C -0.245 176.073 176.870 -0.920 0.000 1.023 103 L CA 0.472 54.834 54.840 -0.795 0.000 0.812 103 L CB 1.253 42.504 42.059 -1.347 0.000 1.223 103 L HN 0.625 nan 8.230 nan 0.000 0.421 104 S N 4.719 119.934 115.700 -0.809 0.000 2.627 104 S HA 0.682 5.151 4.470 -0.001 0.000 0.283 104 S C -0.932 173.551 174.600 -0.196 0.000 1.127 104 S CA -0.880 56.997 58.200 -0.538 0.000 0.863 104 S CB 1.813 64.457 63.200 -0.926 0.000 1.121 104 S HN 0.514 nan 8.310 nan 0.000 0.479 105 M N 2.114 121.803 119.600 0.148 0.000 2.188 105 M HA 0.481 4.960 4.480 -0.001 0.000 0.357 105 M C 0.354 176.848 176.300 0.324 0.000 1.204 105 M CA -0.625 54.825 55.300 0.250 0.000 1.095 105 M CB 0.569 33.279 32.600 0.184 0.000 1.604 105 M HN 0.845 nan 8.290 nan 0.000 0.464 106 A N 3.364 126.424 122.820 0.399 0.000 2.425 106 A HA 0.638 4.957 4.320 -0.001 0.000 0.242 106 A C 0.470 178.262 177.584 0.346 0.000 1.077 106 A CA 0.206 52.480 52.037 0.396 0.000 0.781 106 A CB 0.247 19.424 19.000 0.295 0.000 1.020 106 A HN 1.016 nan 8.150 nan 0.000 0.494 107 S N -0.249 115.685 115.700 0.389 0.000 2.680 107 S HA 0.439 4.908 4.470 -0.001 0.000 0.276 107 S C -0.366 174.401 174.600 0.280 0.000 1.189 107 S CA -0.580 57.784 58.200 0.273 0.000 0.909 107 S CB 0.627 63.930 63.200 0.170 0.000 1.227 107 S HN 0.408 nan 8.310 nan 0.000 0.501 108 K N 1.354 121.823 120.400 0.115 0.000 2.500 108 K HA 0.477 4.797 4.320 -0.001 0.000 0.206 108 K C 0.581 177.186 176.600 0.009 0.000 1.034 108 K CA 0.579 56.922 56.287 0.093 0.000 1.179 108 K CB -0.418 32.106 32.500 0.039 0.000 0.884 108 K HN 1.423 nan 8.250 nan 0.000 0.493 109 G N 0.195 108.925 108.800 -0.117 0.000 2.895 109 G HA2 -0.029 3.931 3.960 -0.001 0.000 0.686 109 G HA3 -0.029 3.931 3.960 -0.001 0.000 0.686 109 G C -0.189 174.535 174.900 -0.294 0.000 1.108 109 G CA -0.469 44.369 45.100 -0.437 0.000 0.761 109 G HN 0.364 nan 8.290 nan 0.000 0.611 113 K N 2.628 122.969 120.400 -0.099 0.000 2.592 113 K HA 0.407 4.726 4.320 -0.001 0.000 0.212 113 K C -2.832 173.672 176.600 -0.159 0.000 1.013 113 K CA -1.897 54.316 56.287 -0.124 0.000 1.034 113 K CB 1.504 33.924 32.500 -0.133 0.000 1.292 113 K HN 0.196 nan 8.250 nan 0.000 0.521 114 P HA 0.051 nan 4.420 nan 0.000 0.272 114 P C -0.217 176.972 177.300 -0.185 0.000 1.240 114 P CA -0.145 62.864 63.100 -0.152 0.000 0.791 114 P CB 0.380 32.009 31.700 -0.118 0.000 0.978 115 N N -1.437 117.152 118.700 -0.184 0.000 2.740 115 N HA -0.121 4.618 4.740 -0.001 0.000 0.248 115 N C -0.135 175.209 175.510 -0.277 0.000 1.062 115 N CA 1.393 54.327 53.050 -0.194 0.000 0.704 115 N CB -2.404 36.011 38.487 -0.121 0.000 0.968 115 N HN 0.637 nan 8.380 nan 0.000 0.547 116 T N -3.227 111.118 114.554 -0.348 0.000 3.393 116 T HA 0.209 4.558 4.350 -0.001 0.000 0.255 116 T C 0.147 174.764 174.700 -0.138 0.000 1.008 116 T CA -0.724 61.051 62.100 -0.540 0.000 1.053 116 T CB 0.369 68.784 68.868 -0.754 0.000 1.120 116 T HN 0.037 nan 8.240 nan 0.000 0.538 117 N N 0.955 119.507 118.700 -0.246 0.000 2.529 117 N HA 0.509 5.249 4.740 -0.001 0.000 0.278 117 N C 0.678 176.184 175.510 -0.006 0.000 1.146 117 N CA -0.089 52.777 53.050 -0.308 0.000 0.980 117 N CB 1.898 39.748 38.487 -1.062 0.000 1.124 117 N HN 0.543 nan 8.380 nan 0.000 0.458 118 G N 0.107 109.040 108.800 0.222 0.000 3.054 118 G HA2 0.080 4.040 3.960 -0.001 0.000 0.201 118 G HA3 0.080 4.040 3.960 -0.001 0.000 0.201 118 G C 0.681 175.810 174.900 0.382 0.000 1.694 118 G CA 0.134 45.428 45.100 0.323 0.000 0.742 118 G HN 0.524 nan 8.290 nan 0.000 0.790 119 S N -1.052 114.857 115.700 0.347 0.000 2.554 119 S HA 0.257 4.726 4.470 -0.001 0.000 0.227 119 S C 0.825 175.804 174.600 0.631 0.000 1.050 119 S CA -0.029 58.445 58.200 0.458 0.000 0.927 119 S CB 0.054 63.498 63.200 0.407 0.000 0.859 119 S HN 0.384 nan 8.310 nan 0.000 0.494 120 Q N 1.218 121.288 119.800 0.450 0.000 2.364 120 Q HA 0.477 4.816 4.340 -0.001 0.000 0.267 120 Q C -0.832 175.409 176.000 0.401 0.000 0.999 120 Q CA -0.028 55.990 55.803 0.357 0.000 0.886 120 Q CB 0.520 29.419 28.738 0.267 0.000 1.243 120 Q HN 0.658 nan 8.270 nan 0.000 0.415 121 F N 0.165 120.262 119.950 0.246 0.000 2.629 121 F HA 0.797 5.324 4.527 -0.001 0.000 0.316 121 F C -1.193 174.706 175.800 0.165 0.000 1.081 121 F CA -1.607 56.486 58.000 0.154 0.000 0.954 121 F CB 1.061 40.114 39.000 0.089 0.000 1.337 121 F HN 0.429 nan 8.300 nan 0.000 0.474 122 F N -0.247 119.761 119.950 0.097 0.000 2.643 122 F HA 0.883 5.411 4.527 0.001 0.000 0.314 122 F C -1.895 173.866 175.800 -0.066 0.000 1.096 122 F CA -1.759 56.194 58.000 -0.077 0.000 0.953 122 F CB 1.615 40.471 39.000 -0.241 0.000 1.345 122 F HN 0.465 nan 8.300 nan 0.000 0.468 123 I N 1.662 122.251 120.570 0.031 0.000 2.465 123 I HA 0.427 4.596 4.170 -0.001 0.000 0.291 123 I C -0.256 175.742 176.117 -0.198 0.000 1.014 123 I CA -0.816 60.424 61.300 -0.100 0.000 1.093 123 I CB 2.594 40.556 38.000 -0.063 0.000 1.267 123 I HN 0.871 nan 8.210 nan 0.000 0.431 124 T N 1.156 115.645 114.554 -0.108 0.000 2.913 124 T HA 0.349 4.698 4.350 -0.001 0.000 0.287 124 T C 0.381 174.977 174.700 -0.174 0.000 1.008 124 T CA -0.091 61.930 62.100 -0.132 0.000 1.067 124 T CB 0.886 69.796 68.868 0.070 0.000 0.996 124 T HN 0.474 nan 8.240 nan 0.000 0.513 125 Y N 0.972 121.275 120.300 0.006 0.000 2.478 125 Y HA 0.265 4.814 4.550 -0.002 0.000 0.261 125 Y C 1.566 177.502 175.900 0.060 0.000 1.127 125 Y CA -0.236 57.880 58.100 0.026 0.000 1.288 125 Y CB 0.578 39.042 38.460 0.007 0.000 1.084 125 Y HN 0.941 nan 8.280 nan 0.000 0.530 126 S N -2.042 113.778 115.700 0.201 0.000 2.672 126 S HA 0.371 4.840 4.470 -0.001 0.000 0.271 126 S C -0.653 174.044 174.600 0.161 0.000 1.171 126 S CA -1.169 57.131 58.200 0.167 0.000 0.817 126 S CB 1.047 64.338 63.200 0.151 0.000 1.150 126 S HN -0.074 nan 8.310 nan 0.000 0.478 127 S N 0.488 116.277 115.700 0.149 0.000 2.552 127 S HA 0.374 4.844 4.470 -0.001 0.000 0.289 127 S C -0.357 174.341 174.600 0.163 0.000 1.304 127 S CA -0.242 58.056 58.200 0.164 0.000 1.063 127 S CB -0.563 62.715 63.200 0.130 0.000 0.848 127 S HN 0.540 nan 8.310 nan 0.000 0.499 128 L N 4.464 125.805 121.223 0.196 0.000 2.475 128 L HA 0.262 4.602 4.340 -0.001 0.000 0.253 128 L C -2.090 174.870 176.870 0.151 0.000 1.483 128 L CA -1.426 53.497 54.840 0.138 0.000 0.869 128 L CB 1.510 43.589 42.059 0.034 0.000 1.086 128 L HN 0.414 nan 8.230 nan 0.000 0.514 129 P HA -0.185 nan 4.420 nan 0.000 0.219 129 P C 1.006 178.384 177.300 0.130 0.000 1.146 129 P CA 1.130 64.325 63.100 0.157 0.000 0.808 129 P CB 0.223 31.990 31.700 0.112 0.000 0.779 130 Q N -0.703 119.155 119.800 0.097 0.000 2.364 130 Q HA -0.063 4.276 4.340 -0.001 0.000 0.209 130 Q C 1.789 177.841 176.000 0.087 0.000 0.977 130 Q CA 1.005 56.856 55.803 0.079 0.000 0.885 130 Q CB -1.018 27.759 28.738 0.065 0.000 0.941 130 Q HN 0.315 nan 8.270 nan 0.000 0.464 131 L N -0.025 121.239 121.223 0.068 0.000 2.529 131 L HA 0.114 4.453 4.340 -0.001 0.000 0.223 131 L C 0.021 177.051 176.870 0.267 0.000 1.113 131 L CA -0.417 54.453 54.840 0.050 0.000 0.861 131 L CB -0.213 41.592 42.059 -0.423 0.000 1.012 131 L HN 0.173 nan 8.230 nan 0.000 0.461 132 N N 1.678 120.578 118.700 0.334 0.000 2.365 132 N HA 0.048 4.787 4.740 -0.001 0.000 0.265 132 N C 1.280 176.900 175.510 0.183 0.000 1.288 132 N CA 1.279 54.529 53.050 0.333 0.000 0.869 132 N CB 0.866 39.491 38.487 0.230 0.000 1.071 132 N HN 0.345 nan 8.380 nan 0.000 0.480 133 G N 1.927 110.820 108.800 0.156 0.000 2.205 133 G HA2 -0.292 3.668 3.960 -0.001 0.000 0.261 133 G HA3 -0.292 3.668 3.960 -0.001 0.000 0.261 133 G C 0.899 175.790 174.900 -0.014 0.000 0.980 133 G CA 0.163 45.291 45.100 0.047 0.000 0.632 133 G HN 0.554 nan 8.290 nan 0.000 0.533 134 E N -0.986 119.214 120.200 0.000 0.000 2.190 134 E HA 0.202 4.551 4.350 -0.001 0.000 0.191 134 E C 0.327 176.563 176.600 -0.606 0.000 0.978 134 E CA 0.826 57.035 56.400 -0.318 0.000 0.839 134 E CB 0.232 29.712 29.700 -0.367 0.000 0.787 134 E HN 0.649 nan 8.360 nan 0.000 0.473 135 Y N -0.928 119.510 120.300 0.230 0.000 2.553 135 Y HA 0.288 4.836 4.550 -0.003 0.000 0.347 135 Y C -0.096 175.920 175.900 0.193 0.000 1.019 135 Y CA -1.142 57.111 58.100 0.255 0.000 1.032 135 Y CB 1.597 40.349 38.460 0.486 0.000 1.284 135 Y HN -0.400 nan 8.280 nan 0.000 0.466 136 V N 4.436 124.506 119.914 0.259 0.000 2.425 136 V HA 0.032 4.151 4.120 -0.001 0.000 0.276 136 V C 0.216 176.421 176.094 0.186 0.000 1.017 136 V CA 0.154 62.548 62.300 0.156 0.000 1.062 136 V CB -0.667 31.222 31.823 0.109 0.000 0.997 136 V HN 0.489 nan 8.190 nan 0.000 0.476 137 I N 6.377 127.000 120.570 0.088 0.000 2.395 137 I HA 0.265 4.434 4.170 -0.001 0.000 0.289 137 I C 0.640 176.868 176.117 0.186 0.000 1.023 137 I CA 0.109 61.400 61.300 -0.014 0.000 1.350 137 I CB 0.759 38.651 38.000 -0.181 0.000 1.409 137 I HN 0.809 nan 8.210 nan 0.000 0.507 138 F N 3.124 122.997 119.950 -0.129 0.000 2.960 138 F HA 0.685 5.210 4.527 -0.003 0.000 0.345 138 F C 0.214 175.645 175.800 -0.615 0.000 1.147 138 F CA -0.419 57.488 58.000 -0.156 0.000 1.099 138 F CB -0.012 38.890 39.000 -0.163 0.000 1.219 138 F HN 0.358 nan 8.300 nan 0.000 0.525 139 G N 1.196 109.245 108.800 -1.252 0.000 2.550 139 G HA2 0.540 4.499 3.960 -0.001 0.000 0.293 139 G HA3 0.540 4.499 3.960 -0.001 0.000 0.293 139 G C -2.187 172.167 174.900 -0.909 0.000 1.402 139 G CA -0.907 43.274 45.100 -1.532 0.000 0.784 139 G HN 0.392 nan 8.290 nan 0.000 0.482 140 K N -0.800 119.298 120.400 -0.503 0.000 2.527 140 K HA 0.680 4.999 4.320 -0.001 0.000 0.260 140 K C -1.409 175.158 176.600 -0.055 0.000 0.937 140 K CA -0.983 55.261 56.287 -0.071 0.000 0.826 140 K CB 2.480 35.050 32.500 0.115 0.000 1.359 140 K HN 0.539 nan 8.250 nan 0.000 0.434 141 L N 4.055 125.127 121.223 -0.252 0.000 2.513 141 L HA 0.156 4.495 4.340 -0.001 0.000 0.272 141 L C 0.565 177.184 176.870 -0.418 0.000 1.187 141 L CA 0.382 54.741 54.840 -0.803 0.000 0.895 141 L CB 0.318 41.746 42.059 -1.053 0.000 1.147 141 L HN 0.870 nan 8.230 nan 0.000 0.483 142 I N -0.660 119.676 120.570 -0.392 0.000 4.323 142 I HA 0.515 4.684 4.170 -0.001 0.000 0.328 142 I C -0.190 175.914 176.117 -0.021 0.000 1.310 142 I CA -0.082 61.174 61.300 -0.073 0.000 1.186 142 I CB 0.605 38.586 38.000 -0.032 0.000 1.130 142 I HN 0.456 nan 8.210 nan 0.000 0.411 143 D N 0.303 120.545 120.400 -0.263 0.000 2.623 143 D HA 0.470 5.109 4.640 -0.001 0.000 0.241 143 D C 0.255 176.365 176.300 -0.316 0.000 1.241 143 D CA 0.547 54.460 54.000 -0.144 0.000 0.788 143 D CB 2.186 42.923 40.800 -0.105 0.000 1.413 143 D HN 0.241 nan 8.370 nan 0.000 0.429 144 G N 0.888 109.599 108.800 -0.150 0.000 2.132 144 G HA2 -0.302 3.657 3.960 -0.001 0.000 0.228 144 G HA3 -0.302 3.657 3.960 -0.001 0.000 0.228 144 G C 0.901 175.690 174.900 -0.185 0.000 1.000 144 G CA 0.302 45.306 45.100 -0.160 0.000 0.693 144 G HN 0.370 nan 8.290 nan 0.000 0.515 145 F N 0.522 120.421 119.950 -0.085 0.000 2.202 145 F HA 0.004 4.530 4.527 -0.002 0.000 0.301 145 F C 2.407 178.191 175.800 -0.027 0.000 1.082 145 F CA 2.032 59.996 58.000 -0.058 0.000 1.313 145 F CB 0.033 39.004 39.000 -0.049 0.000 1.024 145 F HN 0.478 nan 8.300 nan 0.000 0.495 146 E N -0.097 120.187 120.200 0.140 0.000 2.072 146 E HA -0.167 4.183 4.350 -0.001 0.000 0.191 146 E C 1.968 178.600 176.600 0.054 0.000 0.985 146 E CA 1.677 58.127 56.400 0.085 0.000 0.801 146 E CB -0.086 29.655 29.700 0.068 0.000 0.750 146 E HN 0.290 nan 8.360 nan 0.000 0.452 147 T N 1.688 116.262 114.554 0.034 0.000 2.720 147 T HA -0.187 4.163 4.350 -0.001 0.000 0.268 147 T C 1.780 176.490 174.700 0.016 0.000 1.037 147 T CA 1.219 63.340 62.100 0.034 0.000 1.144 147 T CB -0.257 68.625 68.868 0.023 0.000 0.864 147 T HN 0.115 nan 8.240 nan 0.000 0.444 148 L N 1.700 122.922 121.223 -0.002 0.000 2.093 148 L HA 0.001 4.341 4.340 -0.001 0.000 0.208 148 L C 1.990 178.912 176.870 0.086 0.000 1.085 148 L CA 1.485 56.348 54.840 0.038 0.000 0.755 148 L CB -0.745 41.315 42.059 0.002 0.000 0.904 148 L HN 0.096 nan 8.230 nan 0.000 0.435 149 N N -0.826 117.909 118.700 0.058 0.000 2.069 149 N HA -0.174 4.565 4.740 -0.001 0.000 0.191 149 N C 1.724 177.208 175.510 -0.044 0.000 1.031 149 N CA 2.024 55.080 53.050 0.010 0.000 0.852 149 N CB -0.835 37.669 38.487 0.028 0.000 1.018 149 N HN 0.362 nan 8.380 nan 0.000 0.423 150 T N 1.892 116.428 114.554 -0.029 0.000 2.665 150 T HA -0.103 4.246 4.350 -0.001 0.000 0.268 150 T C 1.883 176.469 174.700 -0.190 0.000 1.035 150 T CA 0.755 62.811 62.100 -0.074 0.000 1.151 150 T CB -0.272 68.595 68.868 -0.001 0.000 0.862 150 T HN 0.018 nan 8.240 nan 0.000 0.438 151 L N 1.042 122.164 121.223 -0.168 0.000 2.046 151 L HA -0.003 4.336 4.340 -0.001 0.000 0.208 151 L C 2.514 179.282 176.870 -0.170 0.000 1.077 151 L CA 1.567 56.274 54.840 -0.220 0.000 0.747 151 L CB -1.059 40.924 42.059 -0.125 0.000 0.896 151 L HN 0.356 nan 8.230 nan 0.000 0.432 152 E N -0.618 119.471 120.200 -0.185 0.000 2.153 152 E HA -0.203 4.146 4.350 -0.001 0.000 0.194 152 E C 1.418 177.827 176.600 -0.318 0.000 0.988 152 E CA 0.998 57.095 56.400 -0.505 0.000 0.811 152 E CB 0.133 29.332 29.700 -0.834 0.000 0.746 152 E HN 0.491 nan 8.360 nan 0.000 0.466 153 N N -0.089 118.480 118.700 -0.219 0.000 2.467 153 N HA -0.015 4.724 4.740 -0.001 0.000 0.184 153 N C -0.296 175.133 175.510 -0.135 0.000 1.106 153 N CA 0.177 53.134 53.050 -0.155 0.000 0.892 153 N CB -0.150 38.270 38.487 -0.112 0.000 0.969 153 N HN 0.106 nan 8.380 nan 0.000 0.454 154 C N 3.430 122.621 119.300 -0.181 0.000 2.638 154 C HA 0.148 4.607 4.460 -0.001 0.000 0.410 154 C C -1.758 173.184 174.990 -0.081 0.000 1.404 154 C CA -1.186 57.736 59.018 -0.160 0.000 1.651 154 C CB -0.321 27.257 27.740 -0.269 0.000 2.495 154 C HN 0.246 nan 8.230 nan 0.000 0.606 155 P HA 0.172 nan 4.420 nan 0.000 0.266 155 P C -0.378 176.925 177.300 0.004 0.000 1.195 155 P CA 0.498 63.589 63.100 -0.014 0.000 0.768 155 P CB 0.518 32.217 31.700 -0.002 0.000 0.838 156 S N 0.869 116.576 115.700 0.012 0.000 2.648 156 S HA 0.457 4.926 4.470 -0.001 0.000 0.305 156 S C -0.299 174.303 174.600 0.003 0.000 1.094 156 S CA -0.659 57.557 58.200 0.027 0.000 0.983 156 S CB 1.004 64.243 63.200 0.064 0.000 1.101 156 S HN 0.549 nan 8.310 nan 0.000 0.514 157 D N 0.574 120.969 120.400 -0.007 0.000 2.425 157 D HA 0.223 4.862 4.640 -0.001 0.000 0.274 157 D C 0.683 176.920 176.300 -0.106 0.000 1.242 157 D CA -0.376 53.602 54.000 -0.037 0.000 1.060 157 D CB 0.342 41.130 40.800 -0.020 0.000 1.112 157 D HN 0.203 nan 8.370 nan 0.000 0.561 158 K N -0.871 119.455 120.400 -0.123 0.000 2.365 158 K HA 0.051 4.370 4.320 -0.001 0.000 0.199 158 K C 1.364 177.749 176.600 -0.357 0.000 1.045 158 K CA 0.386 56.553 56.287 -0.201 0.000 0.962 158 K CB -0.067 32.362 32.500 -0.118 0.000 0.759 158 K HN 0.265 nan 8.250 nan 0.000 0.469 159 S N 0.149 115.700 115.700 -0.249 0.000 2.634 159 S HA 0.034 4.503 4.470 -0.001 0.000 0.221 159 S C -0.288 174.230 174.600 -0.136 0.000 0.952 159 S CA -0.229 57.852 58.200 -0.198 0.000 0.930 159 S CB -0.162 63.012 63.200 -0.043 0.000 0.780 159 S HN 0.300 nan 8.310 nan 0.000 0.498 160 H N -0.246 118.842 119.070 0.030 0.000 2.992 160 H HA -0.125 4.429 4.556 -0.003 0.000 0.266 160 H C 0.227 175.581 175.328 0.042 0.000 1.200 160 H CA 0.897 56.964 56.048 0.032 0.000 1.135 160 H CB -1.507 28.276 29.762 0.035 0.000 1.282 160 H HN 0.401 nan 8.280 nan 0.000 0.351 161 K N 2.089 122.550 120.400 0.101 0.000 2.258 161 K HA 0.259 4.578 4.320 -0.001 0.000 0.284 161 K C -2.448 174.201 176.600 0.082 0.000 1.051 161 K CA -1.628 54.721 56.287 0.103 0.000 0.923 161 K CB 0.970 33.524 32.500 0.090 0.000 1.046 161 K HN -0.136 nan 8.250 nan 0.000 0.474 162 P HA -0.078 nan 4.420 nan 0.000 0.264 162 P C 0.249 177.593 177.300 0.074 0.000 1.183 162 P CA 0.395 63.543 63.100 0.079 0.000 0.763 162 P CB 0.512 32.274 31.700 0.104 0.000 0.807 163 I N 1.114 121.720 120.570 0.059 0.000 2.235 163 I HA -0.086 4.083 4.170 -0.001 0.000 0.241 163 I C 0.638 176.796 176.117 0.069 0.000 1.085 163 I CA 1.411 62.743 61.300 0.053 0.000 1.378 163 I CB -0.107 37.915 38.000 0.037 0.000 1.076 163 I HN 0.294 nan 8.210 nan 0.000 0.415 164 D N 1.790 122.244 120.400 0.090 0.000 2.225 164 D HA 0.152 4.791 4.640 -0.001 0.000 0.248 164 D C -0.226 176.169 176.300 0.158 0.000 1.096 164 D CA -0.179 53.892 54.000 0.119 0.000 0.863 164 D CB 0.789 41.677 40.800 0.146 0.000 1.156 164 D HN 0.149 nan 8.370 nan 0.000 0.450 165 E N 1.195 121.481 120.200 0.143 0.000 2.465 165 E HA 0.058 4.407 4.350 -0.001 0.000 0.260 165 E C -0.006 176.747 176.600 0.254 0.000 0.980 165 E CA 0.357 56.855 56.400 0.164 0.000 0.927 165 E CB 0.770 30.540 29.700 0.117 0.000 0.934 165 E HN 0.326 nan 8.360 nan 0.000 0.459 166 I N 5.236 125.982 120.570 0.292 0.000 2.307 166 I HA 0.268 4.437 4.170 -0.001 0.000 0.289 166 I C -0.098 176.235 176.117 0.360 0.000 1.021 166 I CA -0.362 61.188 61.300 0.417 0.000 1.224 166 I CB 0.583 38.810 38.000 0.377 0.000 1.376 166 I HN 0.282 nan 8.210 nan 0.000 0.470 167 I N 7.025 127.769 120.570 0.291 0.000 2.404 167 I HA 0.383 4.552 4.170 -0.001 0.000 0.293 167 I C -0.086 176.134 176.117 0.171 0.000 0.992 167 I CA -0.588 60.814 61.300 0.169 0.000 1.149 167 I CB 2.035 40.096 38.000 0.102 0.000 1.315 167 I HN 0.403 nan 8.210 nan 0.000 0.446 168 I N 6.922 127.539 120.570 0.078 0.000 2.337 168 I HA 0.147 4.316 4.170 -0.001 0.000 0.291 168 I C 1.127 177.289 176.117 0.074 0.000 1.046 168 I CA -0.069 61.279 61.300 0.080 0.000 1.324 168 I CB 0.789 38.779 38.000 -0.016 0.000 1.409 168 I HN 0.654 nan 8.210 nan 0.000 0.494 169 K N 2.930 123.382 120.400 0.085 0.000 2.076 169 K HA 0.026 4.345 4.320 -0.001 0.000 0.204 169 K C 0.195 176.831 176.600 0.061 0.000 1.051 169 K CA 0.863 57.187 56.287 0.062 0.000 0.949 169 K CB 0.129 32.663 32.500 0.057 0.000 0.726 169 K HN 0.549 nan 8.250 nan 0.000 0.443 170 D N -1.514 118.930 120.400 0.072 0.000 2.710 170 D HA 0.335 4.974 4.640 -0.001 0.000 0.276 170 D C -1.743 174.597 176.300 0.067 0.000 1.267 170 D CA -0.566 53.474 54.000 0.067 0.000 0.772 170 D CB 1.498 42.328 40.800 0.049 0.000 1.299 170 D HN -0.127 nan 8.370 nan 0.000 0.421 171 I N 1.711 122.306 120.570 0.042 0.000 2.439 171 I HA 0.413 4.583 4.170 -0.001 0.000 0.285 171 I C -0.149 175.969 176.117 0.001 0.000 1.021 171 I CA -1.087 60.214 61.300 0.001 0.000 1.091 171 I CB 1.701 39.614 38.000 -0.146 0.000 1.242 171 I HN 0.202 nan 8.210 nan 0.000 0.439 172 V N 3.980 123.918 119.914 0.040 0.000 2.864 172 V HA 0.595 4.715 4.120 -0.001 0.000 0.314 172 V C -0.326 175.814 176.094 0.077 0.000 1.073 172 V CA -0.892 61.437 62.300 0.047 0.000 0.956 172 V CB 2.146 34.003 31.823 0.057 0.000 1.023 172 V HN 0.395 nan 8.190 nan 0.000 0.435 173 I N 3.328 123.934 120.570 0.061 0.000 2.471 173 I HA 0.336 4.505 4.170 -0.001 0.000 0.286 173 I C 0.204 176.382 176.117 0.101 0.000 1.079 173 I CA 0.163 61.513 61.300 0.084 0.000 1.398 173 I CB -0.355 37.676 38.000 0.052 0.000 1.403 173 I HN 0.903 nan 8.210 nan 0.000 0.530 174 H N 4.982 124.080 119.070 0.047 0.000 2.527 174 H HA 0.547 5.102 4.556 -0.001 0.000 0.321 174 H C -0.680 174.671 175.328 0.039 0.000 1.087 174 H CA -0.095 55.978 56.048 0.041 0.000 1.337 174 H CB 0.827 30.615 29.762 0.043 0.000 1.440 174 H HN 0.593 nan 8.280 nan 0.000 0.490 175 S N 4.274 119.701 115.700 -0.455 0.000 2.498 175 S HA 0.186 4.656 4.470 -0.001 0.000 0.317 175 S C -0.447 173.924 174.600 -0.382 0.000 1.090 175 S CA -0.917 57.122 58.200 -0.269 0.000 1.089 175 S CB 0.535 63.646 63.200 -0.149 0.000 0.997 175 S HN 0.700 nan 8.310 nan 0.000 0.470 176 N N 3.854 122.478 118.700 -0.127 0.000 2.475 176 N HA 0.368 5.107 4.740 -0.001 0.000 0.267 176 N C -1.780 173.716 175.510 -0.023 0.000 1.169 176 N CA -0.789 52.255 53.050 -0.009 0.000 0.947 176 N CB 0.019 38.559 38.487 0.089 0.000 1.061 176 N HN 0.418 nan 8.380 nan 0.000 0.466 177 P HA 0.000 nan 4.420 nan 0.000 0.216 177 P CA 0.000 63.095 63.100 -0.008 0.000 0.800 177 P CB 0.000 31.701 31.700 0.001 0.000 0.726