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 1m16_1_A DATA FIRST_RESID 1 DATA SEQUENCE FNLPPGNYKK PKLLYCSNGG HFLRILPDGT VDGTRDRSDQ HIQFQLSAES DATA SEQUENCE VGEVYIKSTE TGQYLAMDTD GLVYGSQTPN EECLFLERLE ENHYNTYISK DATA SEQUENCE KHAEKNWFLG LKKNGSVKRG PRTHYGQKAI LFLPLPV 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 1 F HA 0.000 nan 4.527 nan 0.000 0.279 1 F C 0.000 175.822 175.800 0.036 0.000 0.967 1 F CA 0.000 58.022 58.000 0.036 0.000 1.383 1 F CB 0.000 39.016 39.000 0.026 0.000 1.145 2 N N 3.290 121.975 118.700 -0.026 0.000 2.408 2 N HA 0.492 5.232 4.740 -0.000 0.000 0.257 2 N C -0.554 174.862 175.510 -0.158 0.000 1.064 2 N CA 0.064 53.068 53.050 -0.077 0.000 0.952 2 N CB 1.617 40.102 38.487 -0.003 0.000 1.093 2 N HN 0.291 nan 8.380 nan 0.000 0.490 3 L N 2.911 124.002 121.223 -0.220 0.000 2.334 3 L HA 0.571 4.911 4.340 -0.000 0.000 0.272 3 L C -2.038 174.764 176.870 -0.113 0.000 1.020 3 L CA -2.052 52.665 54.840 -0.206 0.000 0.812 3 L CB 0.963 42.850 42.059 -0.287 0.000 1.264 3 L HN 0.219 nan 8.230 nan 0.000 0.439 4 P HA 0.170 nan 4.420 nan 0.000 0.272 4 P C -2.181 175.070 177.300 -0.083 0.000 1.223 4 P CA -1.181 61.879 63.100 -0.068 0.000 0.784 4 P CB -0.031 31.638 31.700 -0.051 0.000 0.923 5 P HA 0.082 nan 4.420 nan 0.000 0.245 5 P C 0.881 178.121 177.300 -0.100 0.000 1.206 5 P CA 0.476 63.531 63.100 -0.075 0.000 0.781 5 P CB 0.095 31.764 31.700 -0.052 0.000 0.994 6 G N 1.179 109.907 108.800 -0.120 0.000 2.570 6 G HA2 0.320 4.280 3.960 -0.000 0.000 0.276 6 G HA3 0.320 4.280 3.960 -0.000 0.000 0.276 6 G C -0.156 174.567 174.900 -0.294 0.000 1.346 6 G CA -0.287 44.719 45.100 -0.158 0.000 1.034 6 G HN 0.395 nan 8.290 nan 0.000 0.512 7 N N -3.811 114.683 118.700 -0.343 0.000 2.774 7 N HA 0.376 5.115 4.740 -0.000 0.000 0.264 7 N C -0.991 174.223 175.510 -0.494 0.000 1.415 7 N CA -0.944 51.799 53.050 -0.511 0.000 0.815 7 N CB 0.884 39.236 38.487 -0.223 0.000 1.514 7 N HN 0.344 nan 8.380 nan 0.000 0.523 8 Y N -1.778 118.549 120.300 0.044 0.000 2.607 8 Y HA 0.386 4.936 4.550 -0.000 0.000 0.266 8 Y C 2.112 178.038 175.900 0.043 0.000 1.178 8 Y CA -0.051 58.080 58.100 0.051 0.000 1.226 8 Y CB -0.859 37.638 38.460 0.062 0.000 1.144 8 Y HN 0.782 nan 8.280 nan 0.000 0.528 9 K N 1.170 121.624 120.400 0.089 0.000 2.009 9 K HA 0.019 4.339 4.320 -0.000 0.000 0.210 9 K C 1.291 177.932 176.600 0.068 0.000 1.049 9 K CA 1.996 58.325 56.287 0.070 0.000 0.929 9 K CB -0.866 31.653 32.500 0.031 0.000 0.714 9 K HN 0.407 nan 8.250 nan 0.000 0.440 10 K N 0.951 121.388 120.400 0.061 0.000 2.295 10 K HA 0.638 4.957 4.320 -0.000 0.000 0.239 10 K C -2.922 173.721 176.600 0.072 0.000 0.991 10 K CA -1.770 54.548 56.287 0.052 0.000 0.845 10 K CB 1.193 33.711 32.500 0.029 0.000 1.197 10 K HN 0.245 nan 8.250 nan 0.000 0.441 11 P HA 0.361 nan 4.420 nan 0.000 0.273 11 P C -0.916 176.429 177.300 0.074 0.000 1.250 11 P CA -0.267 62.870 63.100 0.061 0.000 0.793 11 P CB 0.498 32.205 31.700 0.012 0.000 1.011 12 K N 0.048 120.515 120.400 0.112 0.000 2.522 12 K HA 0.533 4.853 4.320 -0.000 0.000 0.275 12 K C -0.743 175.971 176.600 0.191 0.000 1.006 12 K CA -0.833 55.535 56.287 0.135 0.000 0.890 12 K CB 1.341 33.939 32.500 0.164 0.000 1.475 12 K HN 0.321 nan 8.250 nan 0.000 0.441 13 L N 1.641 122.987 121.223 0.203 0.000 2.322 13 L HA 0.514 4.853 4.340 -0.000 0.000 0.279 13 L C -0.231 176.879 176.870 0.401 0.000 1.036 13 L CA -0.970 54.049 54.840 0.299 0.000 0.807 13 L CB 0.824 43.012 42.059 0.216 0.000 1.226 13 L HN 0.297 nan 8.230 nan 0.000 0.433 14 L N 3.513 125.020 121.223 0.473 0.000 2.321 14 L HA 0.306 4.645 4.340 -0.000 0.000 0.272 14 L C -0.782 176.450 176.870 0.603 0.000 1.050 14 L CA -0.482 54.602 54.840 0.406 0.000 0.893 14 L CB 0.460 42.531 42.059 0.019 0.000 1.272 14 L HN 0.450 nan 8.230 nan 0.000 0.435 15 Y N 3.125 123.680 120.300 0.424 0.000 2.393 15 Y HA 0.149 4.699 4.550 -0.000 0.000 0.338 15 Y C 0.112 176.048 175.900 0.061 0.000 1.029 15 Y CA -0.365 57.839 58.100 0.173 0.000 1.239 15 Y CB 0.961 39.478 38.460 0.095 0.000 1.170 15 Y HN 0.532 nan 8.280 nan 0.000 0.515 16 C N 6.396 125.331 119.300 -0.607 0.000 2.303 16 C HA 0.230 4.689 4.460 -0.000 0.000 0.341 16 C C 1.795 176.205 174.990 -0.967 0.000 1.244 16 C CA 0.167 58.656 59.018 -0.881 0.000 1.765 16 C CB -0.652 26.629 27.740 -0.765 0.000 2.379 16 C HN 1.115 nan 8.230 nan 0.000 0.530 17 S N 4.033 119.301 115.700 -0.721 0.000 2.387 17 S HA -0.174 4.296 4.470 -0.000 0.000 0.230 17 S C 1.944 176.300 174.600 -0.407 0.000 1.035 17 S CA 2.348 60.264 58.200 -0.474 0.000 1.014 17 S CB -0.401 62.565 63.200 -0.390 0.000 0.836 17 S HN 0.945 nan 8.310 nan 0.000 0.466 18 N N 0.749 119.198 118.700 -0.418 0.000 2.011 18 N HA -0.086 4.654 4.740 -0.000 0.000 0.199 18 N C 1.455 176.842 175.510 -0.205 0.000 1.047 18 N CA 2.182 55.065 53.050 -0.280 0.000 0.863 18 N CB -0.833 37.498 38.487 -0.261 0.000 1.056 18 N HN 0.422 nan 8.380 nan 0.000 0.427 19 G N -3.070 105.622 108.800 -0.180 0.000 3.192 19 G HA2 0.371 4.331 3.960 -0.000 0.000 0.239 19 G HA3 0.371 4.331 3.960 -0.000 0.000 0.239 19 G C 0.553 175.187 174.900 -0.443 0.000 1.084 19 G CA 0.304 45.312 45.100 -0.154 0.000 0.784 19 G HN 0.688 nan 8.290 nan 0.000 0.540 20 G N 0.113 108.584 108.800 -0.550 0.000 2.182 20 G HA2 -0.233 3.727 3.960 -0.000 0.000 0.248 20 G HA3 -0.233 3.727 3.960 -0.000 0.000 0.248 20 G C -0.112 174.367 174.900 -0.702 0.000 1.042 20 G CA 0.118 44.830 45.100 -0.648 0.000 0.775 20 G HN 0.720 nan 8.290 nan 0.000 0.501 21 H N -1.257 117.485 119.070 -0.547 0.000 2.479 21 H HA 0.653 5.209 4.556 -0.000 0.000 0.335 21 H C -0.007 175.094 175.328 -0.379 0.000 1.142 21 H CA -0.481 55.358 56.048 -0.349 0.000 1.234 21 H CB 0.795 30.462 29.762 -0.159 0.000 1.503 21 H HN 0.145 nan 8.280 nan 0.000 0.510 22 F N 1.750 121.863 119.950 0.271 0.000 2.408 22 F HA 0.152 4.679 4.527 -0.001 0.000 0.344 22 F C 0.118 176.085 175.800 0.277 0.000 1.112 22 F CA -0.985 57.191 58.000 0.293 0.000 1.096 22 F CB 0.622 39.784 39.000 0.269 0.000 1.129 22 F HN 0.309 nan 8.300 nan 0.000 0.486 23 L N 4.606 126.107 121.223 0.463 0.000 2.485 23 L HA 0.270 4.609 4.340 -0.000 0.000 0.275 23 L C -0.022 177.120 176.870 0.454 0.000 1.207 23 L CA 0.352 55.383 54.840 0.318 0.000 0.855 23 L CB 0.182 42.259 42.059 0.030 0.000 1.114 23 L HN 0.796 nan 8.230 nan 0.000 0.485 24 R N 5.417 126.118 120.500 0.335 0.000 2.651 24 R HA 0.635 4.974 4.340 -0.000 0.000 0.278 24 R C -1.846 174.602 176.300 0.246 0.000 1.010 24 R CA -0.706 55.593 56.100 0.331 0.000 0.896 24 R CB 1.195 31.628 30.300 0.223 0.000 1.211 24 R HN 0.740 nan 8.270 nan 0.000 0.456 25 I N 6.018 126.723 120.570 0.225 0.000 2.411 25 I HA 0.267 4.437 4.170 -0.000 0.000 0.284 25 I C -0.145 175.962 176.117 -0.017 0.000 1.012 25 I CA -0.856 60.517 61.300 0.120 0.000 1.119 25 I CB 1.598 39.697 38.000 0.165 0.000 1.261 25 I HN 0.450 nan 8.210 nan 0.000 0.448 26 L N 7.369 128.536 121.223 -0.093 0.000 2.453 26 L HA 0.243 4.583 4.340 -0.000 0.000 0.261 26 L C -1.133 175.613 176.870 -0.207 0.000 1.179 26 L CA -1.368 53.302 54.840 -0.283 0.000 0.813 26 L CB 0.321 42.258 42.059 -0.203 0.000 1.110 26 L HN 0.319 nan 8.230 nan 0.000 0.466 27 P HA -0.192 nan 4.420 nan 0.000 0.217 27 P C 0.640 177.915 177.300 -0.042 0.000 1.148 27 P CA 1.219 64.256 63.100 -0.105 0.000 0.828 27 P CB -0.099 31.558 31.700 -0.070 0.000 0.783 28 D N -1.745 118.627 120.400 -0.046 0.000 2.371 28 D HA 0.021 4.661 4.640 -0.000 0.000 0.221 28 D C 1.458 177.770 176.300 0.020 0.000 0.986 28 D CA 0.995 54.990 54.000 -0.009 0.000 0.899 28 D CB -0.927 39.865 40.800 -0.013 0.000 0.902 28 D HN 0.283 nan 8.370 nan 0.000 0.530 29 G N -0.848 107.967 108.800 0.025 0.000 2.179 29 G HA2 -0.223 3.737 3.960 -0.000 0.000 0.220 29 G HA3 -0.223 3.737 3.960 -0.000 0.000 0.220 29 G C 0.281 175.230 174.900 0.081 0.000 0.990 29 G CA 0.094 45.241 45.100 0.077 0.000 0.646 29 G HN 0.428 nan 8.290 nan 0.000 0.517 30 T N 1.274 115.850 114.554 0.037 0.000 2.870 30 T HA 0.490 4.840 4.350 -0.000 0.000 0.300 30 T C 0.389 175.113 174.700 0.039 0.000 0.989 30 T CA 0.124 62.245 62.100 0.036 0.000 1.139 30 T CB 2.270 71.142 68.868 0.008 0.000 0.920 30 T HN 0.539 nan 8.240 nan 0.000 0.537 31 V N 5.026 124.970 119.914 0.051 0.000 2.459 31 V HA 0.633 4.753 4.120 -0.000 0.000 0.295 31 V C -0.155 175.958 176.094 0.030 0.000 1.029 31 V CA -0.741 61.587 62.300 0.047 0.000 0.874 31 V CB 1.578 33.425 31.823 0.040 0.000 0.985 31 V HN 1.096 nan 8.190 nan 0.000 0.438 32 D N 2.995 123.417 120.400 0.038 0.000 3.376 32 D HA 0.569 5.209 4.640 -0.000 0.000 0.344 32 D C -0.358 175.964 176.300 0.037 0.000 1.428 32 D CA -0.175 53.831 54.000 0.011 0.000 0.949 32 D CB 1.511 42.308 40.800 -0.004 0.000 1.451 32 D HN 0.762 nan 8.370 nan 0.000 0.578 33 G N -1.418 107.374 108.800 -0.013 0.000 2.638 33 G HA2 0.533 4.493 3.960 -0.000 0.000 0.302 33 G HA3 0.533 4.493 3.960 -0.000 0.000 0.302 33 G C -1.482 173.499 174.900 0.134 0.000 1.365 33 G CA -0.456 44.674 45.100 0.049 0.000 0.987 33 G HN 0.508 nan 8.290 nan 0.000 0.495 34 T N 0.028 114.769 114.554 0.312 0.000 2.893 34 T HA 0.402 4.751 4.350 -0.000 0.000 0.293 34 T C 0.864 175.816 174.700 0.419 0.000 1.027 34 T CA -0.720 61.592 62.100 0.353 0.000 0.988 34 T CB 1.382 70.400 68.868 0.250 0.000 1.043 34 T HN 0.395 nan 8.240 nan 0.000 0.461 35 R N 1.724 122.403 120.500 0.298 0.000 2.313 35 R HA 0.071 4.411 4.340 -0.000 0.000 0.199 35 R C -0.130 176.379 176.300 0.349 0.000 0.958 35 R CA -0.007 56.219 56.100 0.211 0.000 1.047 35 R CB 0.018 30.328 30.300 0.016 0.000 0.955 35 R HN 0.536 nan 8.270 nan 0.000 0.481 36 D N 1.072 121.651 120.400 0.298 0.000 2.374 36 D HA 0.050 4.690 4.640 -0.000 0.000 0.240 36 D C 1.264 177.641 176.300 0.129 0.000 1.229 36 D CA 0.064 54.179 54.000 0.192 0.000 0.895 36 D CB 0.855 41.729 40.800 0.124 0.000 1.046 36 D HN 0.084 nan 8.370 nan 0.000 0.498 37 R N 2.260 122.799 120.500 0.065 0.000 2.237 37 R HA -0.074 4.265 4.340 -0.000 0.000 0.219 37 R C 1.921 178.119 176.300 -0.170 0.000 1.080 37 R CA 1.518 57.496 56.100 -0.202 0.000 0.995 37 R CB -1.121 29.089 30.300 -0.150 0.000 0.875 37 R HN 0.559 nan 8.270 nan 0.000 0.462 38 S N -0.301 115.356 115.700 -0.072 0.000 2.575 38 S HA 0.005 4.475 4.470 -0.000 0.000 0.215 38 S C 0.400 174.959 174.600 -0.070 0.000 0.966 38 S CA -0.085 58.073 58.200 -0.070 0.000 0.911 38 S CB -0.196 62.982 63.200 -0.037 0.000 0.780 38 S HN 0.599 nan 8.310 nan 0.000 0.514 39 D N 1.290 121.655 120.400 -0.057 0.000 2.423 39 D HA 0.034 4.673 4.640 -0.000 0.000 0.238 39 D C 0.365 176.594 176.300 -0.119 0.000 1.142 39 D CA 0.136 54.116 54.000 -0.034 0.000 0.884 39 D CB 0.850 41.679 40.800 0.048 0.000 1.199 39 D HN 0.168 nan 8.370 nan 0.000 0.438 40 Q N 1.820 121.508 119.800 -0.187 0.000 2.319 40 Q HA 0.007 4.347 4.340 -0.000 0.000 0.202 40 Q C 0.018 175.688 176.000 -0.550 0.000 0.896 40 Q CA 0.427 56.004 55.803 -0.377 0.000 0.942 40 Q CB 0.119 28.584 28.738 -0.454 0.000 1.083 40 Q HN 0.534 nan 8.270 nan 0.000 0.510 41 H N -0.544 118.450 119.070 -0.127 0.000 2.510 41 H HA 0.240 4.795 4.556 -0.001 0.000 0.266 41 H C 1.151 176.331 175.328 -0.246 0.000 1.146 41 H CA -0.055 55.889 56.048 -0.172 0.000 0.993 41 H CB 0.210 29.921 29.762 -0.085 0.000 1.727 41 H HN 0.139 nan 8.280 nan 0.000 0.590 42 I N -2.439 118.013 120.570 -0.198 0.000 4.082 42 I HA 0.287 4.457 4.170 -0.000 0.000 0.337 42 I C -0.486 175.395 176.117 -0.392 0.000 1.352 42 I CA -0.448 60.753 61.300 -0.166 0.000 1.097 42 I CB 0.433 38.442 38.000 0.014 0.000 1.048 42 I HN -0.112 nan 8.210 nan 0.000 0.393 43 Q N 1.667 121.122 119.800 -0.574 0.000 2.278 43 Q HA 0.628 4.967 4.340 -0.000 0.000 0.257 43 Q C -1.365 174.179 176.000 -0.760 0.000 0.928 43 Q CA 0.158 55.683 55.803 -0.463 0.000 0.932 43 Q CB 1.493 30.067 28.738 -0.273 0.000 1.221 43 Q HN 0.260 nan 8.270 nan 0.000 0.434 44 F N 0.503 120.427 119.950 -0.043 0.000 2.577 44 F HA 0.447 4.973 4.527 -0.001 0.000 0.318 44 F C -0.104 175.669 175.800 -0.045 0.000 1.065 44 F CA -1.125 56.835 58.000 -0.067 0.000 0.929 44 F CB 1.963 40.905 39.000 -0.097 0.000 1.237 44 F HN 0.273 nan 8.300 nan 0.000 0.468 45 Q N 2.270 122.149 119.800 0.132 0.000 2.348 45 Q HA 0.613 4.953 4.340 -0.000 0.000 0.265 45 Q C -1.805 174.249 176.000 0.090 0.000 0.998 45 Q CA -0.422 55.433 55.803 0.087 0.000 0.831 45 Q CB 1.268 30.023 28.738 0.028 0.000 1.251 45 Q HN 0.593 nan 8.270 nan 0.000 0.456 46 L N 2.437 123.734 121.223 0.123 0.000 2.343 46 L HA 0.734 5.074 4.340 -0.000 0.000 0.275 46 L C -0.245 176.604 176.870 -0.036 0.000 1.056 46 L CA 0.072 54.950 54.840 0.065 0.000 0.804 46 L CB 1.852 44.005 42.059 0.158 0.000 1.203 46 L HN 0.854 nan 8.230 nan 0.000 0.440 47 S N 0.807 116.403 115.700 -0.174 0.000 2.564 47 S HA 0.916 5.386 4.470 -0.000 0.000 0.274 47 S C -0.962 173.378 174.600 -0.434 0.000 1.124 47 S CA -0.738 57.317 58.200 -0.242 0.000 0.869 47 S CB 1.806 65.030 63.200 0.039 0.000 1.105 47 S HN 0.776 nan 8.310 nan 0.000 0.472 48 A N 1.236 123.783 122.820 -0.457 0.000 2.258 48 A HA 0.666 4.986 4.320 -0.000 0.000 0.316 48 A C 0.768 178.256 177.584 -0.160 0.000 1.279 48 A CA -0.511 51.322 52.037 -0.341 0.000 0.876 48 A CB 0.808 19.663 19.000 -0.241 0.000 1.170 48 A HN 0.937 nan 8.150 nan 0.000 0.520 49 E N 1.851 121.924 120.200 -0.213 0.000 2.046 49 E HA 0.032 4.381 4.350 -0.000 0.000 0.190 49 E C 0.308 176.853 176.600 -0.093 0.000 0.982 49 E CA 1.705 57.986 56.400 -0.198 0.000 0.800 49 E CB 0.163 29.634 29.700 -0.383 0.000 0.756 49 E HN 0.593 nan 8.360 nan 0.000 0.449 50 S N -1.542 114.118 115.700 -0.066 0.000 2.638 50 S HA 0.420 4.890 4.470 -0.000 0.000 0.274 50 S C -1.246 173.386 174.600 0.054 0.000 1.157 50 S CA -0.757 57.443 58.200 -0.000 0.000 0.826 50 S CB 1.881 65.079 63.200 -0.003 0.000 1.139 50 S HN -0.048 nan 8.310 nan 0.000 0.474 51 V N 2.372 122.353 119.914 0.111 0.000 2.475 51 V HA 0.365 4.484 4.120 -0.000 0.000 0.292 51 V C 1.484 177.714 176.094 0.226 0.000 1.003 51 V CA 1.607 64.015 62.300 0.180 0.000 1.120 51 V CB -0.477 31.490 31.823 0.240 0.000 0.937 51 V HN 1.390 nan 8.190 nan 0.000 0.476 52 G N 4.043 112.931 108.800 0.147 0.000 2.195 52 G HA2 -0.200 3.759 3.960 -0.000 0.000 0.246 52 G HA3 -0.200 3.759 3.960 -0.000 0.000 0.246 52 G C -0.025 174.943 174.900 0.113 0.000 0.984 52 G CA 0.121 45.290 45.100 0.115 0.000 0.633 52 G HN 0.700 nan 8.290 nan 0.000 0.525 53 E N 0.417 120.658 120.200 0.068 0.000 2.133 53 E HA 0.567 4.917 4.350 -0.000 0.000 0.274 53 E C 0.202 176.762 176.600 -0.066 0.000 0.930 53 E CA -0.427 55.979 56.400 0.011 0.000 0.770 53 E CB 2.595 32.264 29.700 -0.051 0.000 1.104 53 E HN 0.791 nan 8.360 nan 0.000 0.403 54 V N 0.211 120.123 119.914 -0.003 0.000 3.126 54 V HA 0.569 4.689 4.120 -0.000 0.000 0.314 54 V C -1.290 174.821 176.094 0.028 0.000 1.138 54 V CA -0.874 61.385 62.300 -0.069 0.000 1.034 54 V CB 1.336 33.145 31.823 -0.023 0.000 1.075 54 V HN 0.481 nan 8.190 nan 0.000 0.442 55 Y N 0.926 121.258 120.300 0.053 0.000 2.393 55 Y HA 0.731 5.281 4.550 -0.001 0.000 0.341 55 Y C -0.011 175.905 175.900 0.026 0.000 0.988 55 Y CA -1.634 56.553 58.100 0.146 0.000 1.078 55 Y CB 1.893 40.501 38.460 0.248 0.000 1.203 55 Y HN 0.560 nan 8.280 nan 0.000 0.453 56 I N 4.020 124.678 120.570 0.146 0.000 2.428 56 I HA 0.300 4.469 4.170 -0.000 0.000 0.279 56 I C -0.401 175.673 176.117 -0.071 0.000 1.040 56 I CA -0.565 60.670 61.300 -0.108 0.000 1.171 56 I CB 0.817 38.525 38.000 -0.487 0.000 1.312 56 I HN 0.358 nan 8.210 nan 0.000 0.470 57 K N 4.422 124.770 120.400 -0.087 0.000 2.185 57 K HA 0.407 4.727 4.320 -0.000 0.000 0.269 57 K C 0.066 176.650 176.600 -0.027 0.000 0.987 57 K CA -0.450 55.660 56.287 -0.295 0.000 0.865 57 K CB 1.468 33.581 32.500 -0.644 0.000 1.090 57 K HN 0.503 nan 8.250 nan 0.000 0.450 58 S N 2.774 118.445 115.700 -0.048 0.000 2.455 58 S HA -0.009 4.461 4.470 -0.000 0.000 0.278 58 S C 1.219 175.704 174.600 -0.190 0.000 1.216 58 S CA -0.001 58.109 58.200 -0.149 0.000 1.055 58 S CB 0.671 63.813 63.200 -0.097 0.000 0.939 58 S HN 0.773 nan 8.310 nan 0.000 0.494 59 T N 2.063 116.484 114.554 -0.223 0.000 2.833 59 T HA -0.125 4.224 4.350 -0.000 0.000 0.269 59 T C 1.414 176.031 174.700 -0.139 0.000 1.054 59 T CA 1.414 63.419 62.100 -0.158 0.000 1.135 59 T CB -0.402 68.381 68.868 -0.141 0.000 0.869 59 T HN 0.696 nan 8.240 nan 0.000 0.466 60 E N 1.796 121.898 120.200 -0.164 0.000 2.076 60 E HA -0.064 4.286 4.350 -0.000 0.000 0.190 60 E C 2.257 178.828 176.600 -0.049 0.000 0.979 60 E CA 1.739 58.065 56.400 -0.124 0.000 0.807 60 E CB -0.339 29.248 29.700 -0.188 0.000 0.761 60 E HN 0.733 nan 8.360 nan 0.000 0.454 61 T N -4.312 110.228 114.554 -0.023 0.000 3.001 61 T HA 0.322 4.672 4.350 -0.000 0.000 0.251 61 T C 1.500 176.187 174.700 -0.022 0.000 1.040 61 T CA 0.502 62.608 62.100 0.009 0.000 0.985 61 T CB 0.464 69.361 68.868 0.048 0.000 1.011 61 T HN 0.338 nan 8.240 nan 0.000 0.509 62 G N 1.509 110.267 108.800 -0.070 0.000 2.162 62 G HA2 -0.267 3.692 3.960 -0.000 0.000 0.260 62 G HA3 -0.267 3.692 3.960 -0.000 0.000 0.260 62 G C -0.112 174.705 174.900 -0.139 0.000 0.976 62 G CA 0.252 45.287 45.100 -0.107 0.000 0.655 62 G HN 0.707 nan 8.290 nan 0.000 0.533 63 Q N -0.699 119.053 119.800 -0.080 0.000 2.352 63 Q HA 0.494 4.833 4.340 -0.000 0.000 0.260 63 Q C -0.541 175.383 176.000 -0.127 0.000 0.976 63 Q CA -0.184 55.608 55.803 -0.018 0.000 0.881 63 Q CB 0.651 29.415 28.738 0.042 0.000 1.235 63 Q HN 0.410 nan 8.270 nan 0.000 0.419 64 Y N 1.137 121.420 120.300 -0.030 0.000 2.326 64 Y HA 0.202 4.752 4.550 -0.000 0.000 0.337 64 Y C 0.017 175.875 175.900 -0.070 0.000 1.023 64 Y CA -0.807 57.260 58.100 -0.055 0.000 1.143 64 Y CB 0.706 39.090 38.460 -0.127 0.000 1.183 64 Y HN 0.516 nan 8.280 nan 0.000 0.485 65 L N 3.684 124.931 121.223 0.040 0.000 2.499 65 L HA 0.453 4.793 4.340 -0.000 0.000 0.273 65 L C -0.114 176.811 176.870 0.092 0.000 1.195 65 L CA 0.513 55.316 54.840 -0.062 0.000 0.882 65 L CB -0.302 41.562 42.059 -0.326 0.000 1.133 65 L HN 0.753 nan 8.230 nan 0.000 0.483 66 A N 6.300 129.065 122.820 -0.091 0.000 2.594 66 A HA 0.731 5.051 4.320 -0.000 0.000 0.291 66 A C -1.211 176.301 177.584 -0.119 0.000 1.105 66 A CA -0.690 51.255 52.037 -0.154 0.000 0.694 66 A CB 1.433 20.040 19.000 -0.655 0.000 1.291 66 A HN 0.736 nan 8.150 nan 0.000 0.410 67 M N 2.459 122.111 119.600 0.086 0.000 2.197 67 M HA 0.401 4.880 4.480 -0.000 0.000 0.301 67 M C -1.049 175.502 176.300 0.419 0.000 0.987 67 M CA -0.598 54.871 55.300 0.281 0.000 0.921 67 M CB 1.245 34.025 32.600 0.300 0.000 1.569 67 M HN 0.986 nan 8.290 nan 0.000 0.431 68 D N 2.179 122.875 120.400 0.492 0.000 2.393 68 D HA 0.033 4.673 4.640 -0.000 0.000 0.246 68 D C 0.800 177.302 176.300 0.336 0.000 1.275 68 D CA -0.090 54.135 54.000 0.375 0.000 0.979 68 D CB 0.446 41.339 40.800 0.155 0.000 1.101 68 D HN 0.598 nan 8.370 nan 0.000 0.505 69 T N -1.628 113.086 114.554 0.267 0.000 2.849 69 T HA -0.147 4.203 4.350 -0.000 0.000 0.270 69 T C 0.628 175.460 174.700 0.220 0.000 1.066 69 T CA 1.285 63.549 62.100 0.273 0.000 1.130 69 T CB -0.424 68.552 68.868 0.180 0.000 0.864 69 T HN 0.356 nan 8.240 nan 0.000 0.481 70 D N -0.441 120.038 120.400 0.132 0.000 2.368 70 D HA 0.284 4.924 4.640 -0.000 0.000 0.218 70 D C 1.378 177.591 176.300 -0.145 0.000 1.112 70 D CA 0.659 54.687 54.000 0.046 0.000 0.834 70 D CB 0.271 41.076 40.800 0.008 0.000 0.953 70 D HN 0.546 nan 8.370 nan 0.000 0.505 71 G N 1.004 109.726 108.800 -0.130 0.000 2.157 71 G HA2 -0.262 3.697 3.960 -0.000 0.000 0.248 71 G HA3 -0.262 3.697 3.960 -0.000 0.000 0.248 71 G C 0.292 175.108 174.900 -0.140 0.000 0.979 71 G CA -0.260 44.595 45.100 -0.409 0.000 0.650 71 G HN 0.323 nan 8.290 nan 0.000 0.529 72 L N 1.272 122.497 121.223 0.003 0.000 2.290 72 L HA 0.483 4.822 4.340 -0.000 0.000 0.284 72 L C 0.815 177.819 176.870 0.222 0.000 1.078 72 L CA -0.905 53.976 54.840 0.068 0.000 0.815 72 L CB 1.504 43.591 42.059 0.048 0.000 1.162 72 L HN -0.060 nan 8.230 nan 0.000 0.435 73 V N 4.637 124.655 119.914 0.174 0.000 2.530 73 V HA 0.248 4.368 4.120 -0.000 0.000 0.282 73 V C -0.328 175.908 176.094 0.237 0.000 1.048 73 V CA -0.187 62.225 62.300 0.186 0.000 0.997 73 V CB 0.561 32.445 31.823 0.101 0.000 0.987 73 V HN 0.651 nan 8.190 nan 0.000 0.477 74 Y N 1.998 122.352 120.300 0.089 0.000 2.689 74 Y HA 0.848 5.398 4.550 -0.000 0.000 0.333 74 Y C 0.070 176.023 175.900 0.089 0.000 1.190 74 Y CA -1.421 56.721 58.100 0.071 0.000 1.063 74 Y CB 1.471 39.968 38.460 0.061 0.000 1.294 74 Y HN 0.631 nan 8.280 nan 0.000 0.466 75 G N 1.003 109.902 108.800 0.164 0.000 2.319 75 G HA2 0.440 4.399 3.960 -0.000 0.000 0.308 75 G HA3 0.440 4.399 3.960 -0.000 0.000 0.308 75 G C -1.096 173.912 174.900 0.179 0.000 1.117 75 G CA -0.545 44.601 45.100 0.076 0.000 0.903 75 G HN 0.679 nan 8.290 nan 0.000 0.436 76 S N 1.308 117.055 115.700 0.079 0.000 2.541 76 S HA 0.240 4.710 4.470 -0.000 0.000 0.283 76 S C 1.175 175.893 174.600 0.197 0.000 1.196 76 S CA -0.681 57.638 58.200 0.198 0.000 1.062 76 S CB 1.380 64.654 63.200 0.124 0.000 1.009 76 S HN 0.556 nan 8.310 nan 0.000 0.502 77 Q N 1.740 121.638 119.800 0.164 0.000 2.083 77 Q HA 0.024 4.364 4.340 -0.000 0.000 0.198 77 Q C 1.057 177.136 176.000 0.132 0.000 0.969 77 Q CA 1.146 57.029 55.803 0.133 0.000 0.838 77 Q CB -0.516 28.275 28.738 0.088 0.000 0.900 77 Q HN 0.885 nan 8.270 nan 0.000 0.436 78 T N -1.071 113.512 114.554 0.047 0.000 2.932 78 T HA 0.557 4.907 4.350 -0.000 0.000 0.289 78 T C -2.793 171.701 174.700 -0.344 0.000 1.039 78 T CA -2.345 59.695 62.100 -0.099 0.000 1.024 78 T CB 2.338 71.160 68.868 -0.076 0.000 1.090 78 T HN -0.185 nan 8.240 nan 0.000 0.496 79 P HA 0.371 nan 4.420 nan 0.000 0.280 79 P C -1.048 176.016 177.300 -0.393 0.000 1.244 79 P CA -0.251 62.238 63.100 -1.019 0.000 0.784 79 P CB 0.526 31.370 31.700 -1.427 0.000 0.913 80 N N 0.018 118.592 118.700 -0.210 0.000 3.039 80 N HA 0.092 4.831 4.740 -0.000 0.000 0.257 80 N C 0.788 176.314 175.510 0.026 0.000 1.497 80 N CA -0.871 52.148 53.050 -0.050 0.000 0.861 80 N CB 0.235 38.706 38.487 -0.025 0.000 1.479 80 N HN 0.348 nan 8.380 nan 0.000 0.547 81 E N -0.524 119.679 120.200 0.005 0.000 2.267 81 E HA -0.216 4.133 4.350 -0.000 0.000 0.197 81 E C 0.158 176.721 176.600 -0.061 0.000 0.998 81 E CA 1.304 57.688 56.400 -0.026 0.000 0.830 81 E CB -0.227 29.440 29.700 -0.055 0.000 0.751 81 E HN 0.706 nan 8.360 nan 0.000 0.491 82 E N -0.466 119.720 120.200 -0.023 0.000 2.502 82 E HA 0.001 4.351 4.350 -0.000 0.000 0.194 82 E C 1.115 177.657 176.600 -0.097 0.000 1.062 82 E CA 0.217 56.595 56.400 -0.037 0.000 0.867 82 E CB 0.212 29.982 29.700 0.117 0.000 0.888 82 E HN 0.364 nan 8.360 nan 0.000 0.510 83 C N 0.519 119.817 119.300 -0.003 0.000 2.799 83 C HA 0.239 4.699 4.460 -0.000 0.000 0.267 83 C C 0.904 176.059 174.990 0.275 0.000 1.257 83 C CA -0.486 58.639 59.018 0.179 0.000 1.702 83 C CB -0.548 27.305 27.740 0.189 0.000 1.934 83 C HN 0.248 nan 8.230 nan 0.000 0.594 84 L N 1.437 122.644 121.223 -0.025 0.000 2.305 84 L HA 0.454 4.794 4.340 -0.000 0.000 0.281 84 L C -0.739 175.955 176.870 -0.294 0.000 1.085 84 L CA 0.198 54.992 54.840 -0.076 0.000 0.813 84 L CB 0.475 42.442 42.059 -0.153 0.000 1.157 84 L HN 0.106 nan 8.230 nan 0.000 0.436 85 F N 2.795 122.764 119.950 0.032 0.000 2.551 85 F HA 0.471 4.998 4.527 -0.000 0.000 0.316 85 F C -0.149 175.705 175.800 0.091 0.000 1.089 85 F CA -0.848 57.206 58.000 0.090 0.000 0.915 85 F CB 1.448 40.559 39.000 0.185 0.000 1.186 85 F HN 0.139 nan 8.300 nan 0.000 0.456 86 L N 2.357 123.719 121.223 0.233 0.000 2.295 86 L HA 0.299 4.638 4.340 -0.000 0.000 0.288 86 L C 0.235 177.185 176.870 0.132 0.000 1.079 86 L CA -0.209 54.722 54.840 0.151 0.000 0.830 86 L CB 0.496 42.611 42.059 0.094 0.000 1.200 86 L HN 0.660 nan 8.230 nan 0.000 0.438 87 E N 5.450 125.707 120.200 0.095 0.000 2.152 87 E HA 0.268 4.617 4.350 -0.000 0.000 0.285 87 E C -0.709 175.828 176.600 -0.106 0.000 1.043 87 E CA -0.569 55.765 56.400 -0.111 0.000 0.839 87 E CB 0.611 30.342 29.700 0.053 0.000 1.069 87 E HN 0.462 nan 8.360 nan 0.000 0.399 88 R N 3.163 123.577 120.500 -0.143 0.000 2.867 88 R HA 0.387 4.727 4.340 -0.000 0.000 0.268 88 R C -0.739 175.541 176.300 -0.033 0.000 1.014 88 R CA -1.162 54.907 56.100 -0.052 0.000 0.946 88 R CB 0.972 31.308 30.300 0.060 0.000 1.208 88 R HN 0.502 nan 8.270 nan 0.000 0.477 89 L N 1.186 122.406 121.223 -0.006 0.000 2.395 89 L HA 0.300 4.640 4.340 -0.000 0.000 0.269 89 L C -0.340 176.589 176.870 0.099 0.000 1.133 89 L CA 0.331 55.188 54.840 0.029 0.000 0.812 89 L CB 0.651 42.714 42.059 0.006 0.000 1.125 89 L HN 0.596 nan 8.230 nan 0.000 0.452 90 E N 2.429 122.716 120.200 0.145 0.000 2.308 90 E HA 0.321 4.671 4.350 -0.000 0.000 0.275 90 E C -0.826 175.914 176.600 0.235 0.000 0.890 90 E CA -0.281 56.236 56.400 0.195 0.000 0.754 90 E CB 1.097 30.931 29.700 0.224 0.000 1.207 90 E HN 0.593 nan 8.360 nan 0.000 0.426 91 E N 2.877 123.186 120.200 0.182 0.000 2.586 91 E HA -0.316 4.034 4.350 -0.000 0.000 0.259 91 E C -0.712 175.978 176.600 0.150 0.000 1.107 91 E CA 0.746 57.253 56.400 0.179 0.000 0.754 91 E CB -1.641 28.217 29.700 0.264 0.000 1.335 91 E HN 0.804 nan 8.360 nan 0.000 0.411 92 N N -1.794 116.972 118.700 0.110 0.000 2.708 92 N HA -0.279 4.460 4.740 -0.000 0.000 0.249 92 N C 0.243 175.820 175.510 0.112 0.000 1.097 92 N CA 1.695 54.792 53.050 0.078 0.000 0.710 92 N CB -0.877 37.638 38.487 0.046 0.000 1.032 92 N HN 0.666 nan 8.380 nan 0.000 0.551 93 H N -2.796 116.248 119.070 -0.044 0.000 1.801 93 H HA 0.222 4.778 4.556 -0.000 0.000 0.144 93 H C -0.459 174.750 175.328 -0.198 0.000 1.031 93 H CA 0.184 56.121 56.048 -0.185 0.000 0.932 93 H CB 0.209 29.752 29.762 -0.365 0.000 0.732 93 H HN 0.158 nan 8.280 nan 0.000 0.326 94 Y N 1.009 121.300 120.300 -0.014 0.000 2.334 94 Y HA 0.401 4.950 4.550 -0.001 0.000 0.325 94 Y C 0.186 176.080 175.900 -0.010 0.000 1.308 94 Y CA -0.653 57.415 58.100 -0.053 0.000 1.389 94 Y CB 0.467 38.944 38.460 0.027 0.000 1.328 94 Y HN 0.183 nan 8.280 nan 0.000 0.532 95 N N -0.115 118.716 118.700 0.217 0.000 2.399 95 N HA 0.450 5.190 4.740 -0.000 0.000 0.295 95 N C -0.951 174.595 175.510 0.060 0.000 1.048 95 N CA -0.651 52.433 53.050 0.056 0.000 0.886 95 N CB 1.565 40.083 38.487 0.050 0.000 1.185 95 N HN 0.645 nan 8.380 nan 0.000 0.487 96 T N -1.483 112.991 114.554 -0.133 0.000 2.907 96 T HA 0.624 4.973 4.350 -0.000 0.000 0.292 96 T C -1.245 173.257 174.700 -0.330 0.000 1.043 96 T CA -0.638 61.472 62.100 0.016 0.000 1.003 96 T CB 0.832 69.856 68.868 0.259 0.000 1.084 96 T HN 0.282 nan 8.240 nan 0.000 0.483 97 Y N 0.908 121.382 120.300 0.291 0.000 2.332 97 Y HA 0.557 5.107 4.550 -0.001 0.000 0.326 97 Y C -0.075 176.027 175.900 0.336 0.000 0.978 97 Y CA -1.180 57.055 58.100 0.226 0.000 1.205 97 Y CB 1.240 39.667 38.460 -0.054 0.000 1.131 97 Y HN 0.573 nan 8.280 nan 0.000 0.462 98 I N 2.610 123.351 120.570 0.285 0.000 2.353 98 I HA 0.189 4.359 4.170 -0.000 0.000 0.293 98 I C 0.400 176.580 176.117 0.105 0.000 0.992 98 I CA -0.717 60.582 61.300 -0.001 0.000 1.268 98 I CB 1.576 39.425 38.000 -0.252 0.000 1.387 98 I HN 0.579 nan 8.210 nan 0.000 0.478 99 S N 6.389 122.122 115.700 0.055 0.000 2.515 99 S HA -0.024 4.446 4.470 -0.000 0.000 0.285 99 S C 1.211 175.690 174.600 -0.202 0.000 1.265 99 S CA -0.112 57.970 58.200 -0.197 0.000 1.079 99 S CB 0.489 63.696 63.200 0.012 0.000 0.877 99 S HN 0.783 nan 8.310 nan 0.000 0.493 100 K N 4.124 124.356 120.400 -0.280 0.000 2.032 100 K HA -0.184 4.136 4.320 -0.000 0.000 0.209 100 K C 2.021 178.474 176.600 -0.245 0.000 1.048 100 K CA 1.745 57.911 56.287 -0.202 0.000 0.927 100 K CB -0.292 32.105 32.500 -0.171 0.000 0.712 100 K HN 0.639 nan 8.250 nan 0.000 0.441 101 K N 0.164 120.367 120.400 -0.328 0.000 2.113 101 K HA -0.160 4.160 4.320 -0.000 0.000 0.208 101 K C 0.953 177.153 176.600 -0.666 0.000 1.047 101 K CA 1.638 57.637 56.287 -0.480 0.000 0.928 101 K CB 0.004 32.166 32.500 -0.564 0.000 0.716 101 K HN 0.385 nan 8.250 nan 0.000 0.446 102 H N -1.341 117.575 119.070 -0.257 0.000 2.486 102 H HA 0.345 4.900 4.556 -0.001 0.000 0.284 102 H C 1.017 176.111 175.328 -0.389 0.000 1.103 102 H CA 0.438 56.226 56.048 -0.434 0.000 1.089 102 H CB 0.626 29.997 29.762 -0.653 0.000 1.603 102 H HN 0.259 nan 8.280 nan 0.000 0.557 103 A N 1.647 124.348 122.820 -0.198 0.000 1.978 103 A HA -0.202 4.118 4.320 -0.000 0.000 0.220 103 A C 2.346 179.837 177.584 -0.155 0.000 1.170 103 A CA 1.652 53.590 52.037 -0.165 0.000 0.636 103 A CB -0.069 18.857 19.000 -0.124 0.000 0.810 103 A HN 0.441 nan 8.150 nan 0.000 0.448 104 E N 0.979 121.080 120.200 -0.164 0.000 2.204 104 E HA -0.215 4.135 4.350 -0.000 0.000 0.195 104 E C 1.095 177.618 176.600 -0.128 0.000 0.990 104 E CA 1.634 57.959 56.400 -0.125 0.000 0.821 104 E CB -0.391 29.238 29.700 -0.118 0.000 0.750 104 E HN 0.684 nan 8.360 nan 0.000 0.477 105 K N 0.344 120.601 120.400 -0.239 0.000 2.374 105 K HA 0.108 4.428 4.320 -0.000 0.000 0.196 105 K C -0.235 176.346 176.600 -0.031 0.000 1.023 105 K CA 0.054 56.214 56.287 -0.211 0.000 1.103 105 K CB 0.149 32.324 32.500 -0.540 0.000 0.848 105 K HN -0.070 nan 8.250 nan 0.000 0.528 106 N N 0.628 119.274 118.700 -0.090 0.000 2.738 106 N HA -0.153 4.586 4.740 -0.000 0.000 0.249 106 N C -1.614 173.885 175.510 -0.019 0.000 1.047 106 N CA 0.745 53.703 53.050 -0.154 0.000 0.707 106 N CB -1.237 37.257 38.487 0.012 0.000 0.937 106 N HN 0.257 nan 8.380 nan 0.000 0.545 107 W N 0.703 121.875 121.300 -0.214 0.000 2.358 107 W HA 0.483 5.143 4.660 -0.000 0.000 0.307 107 W C 0.611 177.059 176.519 -0.118 0.000 1.203 107 W CA -0.484 56.815 57.345 -0.076 0.000 1.279 107 W CB -0.363 29.089 29.460 -0.014 0.000 1.264 107 W HN -0.004 nan 8.180 nan 0.000 0.474 108 F N 2.581 122.662 119.950 0.218 0.000 2.572 108 F HA 0.488 5.015 4.527 -0.000 0.000 0.342 108 F C 0.111 176.028 175.800 0.194 0.000 1.064 108 F CA -1.516 56.598 58.000 0.190 0.000 1.008 108 F CB 0.488 39.537 39.000 0.083 0.000 1.303 108 F HN -0.071 nan 8.300 nan 0.000 0.492 109 L N 1.231 122.733 121.223 0.465 0.000 2.305 109 L HA 0.787 5.127 4.340 -0.000 0.000 0.281 109 L C -0.221 176.852 176.870 0.339 0.000 1.085 109 L CA 0.229 55.229 54.840 0.267 0.000 0.813 109 L CB 0.439 42.490 42.059 -0.014 0.000 1.157 109 L HN 0.629 nan 8.230 nan 0.000 0.436 110 G N 5.198 114.141 108.800 0.238 0.000 2.732 110 G HA2 0.539 4.499 3.960 -0.000 0.000 0.296 110 G HA3 0.539 4.499 3.960 -0.000 0.000 0.296 110 G C -2.052 172.894 174.900 0.076 0.000 1.448 110 G CA -0.766 44.440 45.100 0.177 0.000 0.911 110 G HN 0.655 nan 8.290 nan 0.000 0.528 111 L N 1.294 122.505 121.223 -0.019 0.000 2.341 111 L HA 0.481 4.821 4.340 -0.000 0.000 0.278 111 L C 0.305 177.088 176.870 -0.146 0.000 1.005 111 L CA -0.963 53.826 54.840 -0.085 0.000 0.818 111 L CB 2.238 44.244 42.059 -0.089 0.000 1.259 111 L HN 0.431 nan 8.230 nan 0.000 0.418 112 K N 1.751 122.067 120.400 -0.141 0.000 2.138 112 K HA 0.192 4.512 4.320 -0.000 0.000 0.251 112 K C 0.654 177.186 176.600 -0.113 0.000 1.015 112 K CA -0.517 55.695 56.287 -0.126 0.000 0.917 112 K CB 1.004 33.442 32.500 -0.104 0.000 1.021 112 K HN 0.395 nan 8.250 nan 0.000 0.485 113 K N 1.046 121.410 120.400 -0.060 0.000 2.218 113 K HA -0.190 4.130 4.320 -0.000 0.000 0.205 113 K C 1.189 177.854 176.600 0.108 0.000 1.046 113 K CA 1.769 58.068 56.287 0.019 0.000 0.933 113 K CB -0.197 32.296 32.500 -0.012 0.000 0.728 113 K HN 0.531 nan 8.250 nan 0.000 0.454 114 N N -0.483 118.206 118.700 -0.018 0.000 2.383 114 N HA 0.020 4.760 4.740 -0.000 0.000 0.192 114 N C 0.837 176.226 175.510 -0.202 0.000 1.141 114 N CA 0.790 53.822 53.050 -0.030 0.000 0.851 114 N CB 0.490 38.958 38.487 -0.032 0.000 0.976 114 N HN 0.196 nan 8.380 nan 0.000 0.465 115 G N -0.489 107.963 108.800 -0.580 0.000 2.179 115 G HA2 -0.304 3.656 3.960 -0.000 0.000 0.260 115 G HA3 -0.304 3.656 3.960 -0.000 0.000 0.260 115 G C 0.015 174.691 174.900 -0.373 0.000 0.977 115 G CA 0.525 45.060 45.100 -0.942 0.000 0.641 115 G HN 0.911 nan 8.290 nan 0.000 0.533 116 S N -0.732 114.832 115.700 -0.227 0.000 2.554 116 S HA 0.708 5.178 4.470 -0.000 0.000 0.278 116 S C 0.487 175.025 174.600 -0.103 0.000 1.242 116 S CA -0.017 58.107 58.200 -0.127 0.000 1.051 116 S CB 2.405 65.553 63.200 -0.087 0.000 0.986 116 S HN 1.483 nan 8.310 nan 0.000 0.502 117 V N 2.984 122.862 119.914 -0.061 0.000 2.775 117 V HA 0.342 4.461 4.120 -0.000 0.000 0.299 117 V C 0.066 176.135 176.094 -0.041 0.000 1.062 117 V CA -0.243 62.037 62.300 -0.034 0.000 1.063 117 V CB 0.721 32.541 31.823 -0.005 0.000 0.994 117 V HN 1.020 nan 8.190 nan 0.000 0.483 118 K N 4.648 125.025 120.400 -0.037 0.000 2.118 118 K HA 0.442 4.762 4.320 -0.000 0.000 0.267 118 K C -0.158 176.395 176.600 -0.079 0.000 0.991 118 K CA -0.576 55.673 56.287 -0.063 0.000 0.916 118 K CB 1.075 33.531 32.500 -0.073 0.000 1.041 118 K HN 0.652 nan 8.250 nan 0.000 0.455 119 R N 0.766 121.188 120.500 -0.129 0.000 2.438 119 R HA 0.036 4.376 4.340 -0.000 0.000 0.287 119 R C 1.309 177.400 176.300 -0.347 0.000 1.077 119 R CA 0.288 56.259 56.100 -0.215 0.000 1.034 119 R CB 0.641 30.806 30.300 -0.224 0.000 0.993 119 R HN 0.903 nan 8.270 nan 0.000 0.459 120 G N 4.912 113.382 108.800 -0.550 0.000 2.649 120 G HA2 -0.275 3.684 3.960 -0.000 0.000 0.220 120 G HA3 -0.275 3.684 3.960 -0.000 0.000 0.220 120 G C -1.013 173.237 174.900 -1.083 0.000 1.189 120 G CA 0.620 45.188 45.100 -0.887 0.000 0.777 120 G HN 0.615 nan 8.290 nan 0.000 0.602 121 P HA -0.016 nan 4.420 nan 0.000 0.225 121 P C 1.587 178.795 177.300 -0.154 0.000 1.148 121 P CA 0.673 63.479 63.100 -0.490 0.000 0.779 121 P CB 0.054 31.592 31.700 -0.270 0.000 0.780 122 R N -0.254 120.132 120.500 -0.192 0.000 2.299 122 R HA 0.075 4.415 4.340 -0.000 0.000 0.197 122 R C 1.154 177.396 176.300 -0.097 0.000 0.971 122 R CA 0.666 56.712 56.100 -0.090 0.000 1.030 122 R CB -1.081 29.153 30.300 -0.111 0.000 0.932 122 R HN 0.331 nan 8.270 nan 0.000 0.477 123 T N -0.291 114.222 114.554 -0.067 0.000 2.934 123 T HA 0.443 4.793 4.350 -0.000 0.000 0.283 123 T C 0.014 174.746 174.700 0.054 0.000 1.005 123 T CA -0.626 61.421 62.100 -0.089 0.000 1.041 123 T CB 1.689 70.611 68.868 0.090 0.000 1.042 123 T HN 0.440 nan 8.240 nan 0.000 0.505 124 H N -1.053 118.043 119.070 0.042 0.000 3.005 124 H HA 0.199 4.755 4.556 -0.001 0.000 0.311 124 H C -1.746 173.510 175.328 -0.120 0.000 1.366 124 H CA -1.031 55.072 56.048 0.092 0.000 1.210 124 H CB -0.053 29.789 29.762 0.133 0.000 1.894 124 H HN 0.536 nan 8.280 nan 0.000 0.520 125 Y N 0.785 121.237 120.300 0.252 0.000 2.717 125 Y HA 0.253 4.802 4.550 -0.001 0.000 0.330 125 Y C 1.755 177.714 175.900 0.098 0.000 1.217 125 Y CA 2.684 60.829 58.100 0.075 0.000 1.506 125 Y CB 0.333 38.909 38.460 0.193 0.000 1.268 125 Y HN 1.056 nan 8.280 nan 0.000 0.561 126 G N 1.959 110.864 108.800 0.175 0.000 2.201 126 G HA2 -0.204 3.756 3.960 -0.000 0.000 0.212 126 G HA3 -0.204 3.756 3.960 -0.000 0.000 0.212 126 G C 0.042 174.955 174.900 0.022 0.000 0.994 126 G CA -0.370 44.797 45.100 0.112 0.000 0.644 126 G HN 0.542 nan 8.290 nan 0.000 0.508 127 Q N -0.111 119.640 119.800 -0.082 0.000 2.260 127 Q HA 0.551 4.891 4.340 -0.000 0.000 0.242 127 Q C 0.903 176.767 176.000 -0.226 0.000 0.932 127 Q CA -0.683 55.012 55.803 -0.180 0.000 0.891 127 Q CB 1.016 29.554 28.738 -0.333 0.000 1.222 127 Q HN -0.026 nan 8.270 nan 0.000 0.453 128 K N 0.975 121.243 120.400 -0.220 0.000 2.228 128 K HA 0.022 4.341 4.320 -0.000 0.000 0.202 128 K C 1.686 178.073 176.600 -0.355 0.000 1.051 128 K CA 0.900 57.017 56.287 -0.283 0.000 0.960 128 K CB -0.466 31.897 32.500 -0.227 0.000 0.743 128 K HN 0.688 nan 8.250 nan 0.000 0.458 129 A N 1.522 124.160 122.820 -0.304 0.000 2.024 129 A HA -0.139 4.181 4.320 -0.000 0.000 0.220 129 A C 1.967 179.342 177.584 -0.348 0.000 1.164 129 A CA 1.550 53.401 52.037 -0.310 0.000 0.643 129 A CB -0.789 18.076 19.000 -0.226 0.000 0.806 129 A HN 0.458 nan 8.150 nan 0.000 0.451 130 I N -3.201 117.170 120.570 -0.332 0.000 3.728 130 I HA 0.277 4.447 4.170 -0.000 0.000 0.307 130 I C -0.172 175.846 176.117 -0.165 0.000 1.276 130 I CA -0.192 60.983 61.300 -0.208 0.000 1.285 130 I CB -0.093 37.638 38.000 -0.448 0.000 1.038 130 I HN 0.008 nan 8.210 nan 0.000 0.445 131 L N 1.845 122.810 121.223 -0.430 0.000 2.281 131 L HA 0.457 4.797 4.340 -0.000 0.000 0.285 131 L C -0.880 175.708 176.870 -0.471 0.000 1.074 131 L CA -0.158 54.426 54.840 -0.428 0.000 0.817 131 L CB 0.459 41.967 42.059 -0.918 0.000 1.168 131 L HN -0.005 nan 8.230 nan 0.000 0.434 132 F N 3.329 123.317 119.950 0.063 0.000 2.561 132 F HA 0.593 5.120 4.527 -0.000 0.000 0.321 132 F C -0.369 175.607 175.800 0.293 0.000 1.065 132 F CA -0.802 57.300 58.000 0.170 0.000 0.934 132 F CB 1.925 41.058 39.000 0.222 0.000 1.215 132 F HN 0.146 nan 8.300 nan 0.000 0.471 133 L N 4.434 125.950 121.223 0.487 0.000 2.372 133 L HA 0.514 4.854 4.340 -0.000 0.000 0.274 133 L C -2.559 174.517 176.870 0.345 0.000 0.988 133 L CA -2.650 52.403 54.840 0.354 0.000 0.833 133 L CB 1.637 43.921 42.059 0.376 0.000 1.236 133 L HN 0.205 nan 8.230 nan 0.000 0.410 134 P HA 0.377 nan 4.420 nan 0.000 0.287 134 P C -1.049 176.352 177.300 0.168 0.000 1.307 134 P CA -0.212 63.023 63.100 0.225 0.000 0.777 134 P CB 0.692 32.502 31.700 0.184 0.000 0.883 135 L N 5.533 126.870 121.223 0.191 0.000 2.330 135 L HA 0.596 4.936 4.340 -0.000 0.000 0.271 135 L C -2.235 174.690 176.870 0.092 0.000 1.013 135 L CA -3.027 51.889 54.840 0.127 0.000 0.816 135 L CB 1.397 43.539 42.059 0.138 0.000 1.287 135 L HN 0.099 nan 8.230 nan 0.000 0.435 136 P HA 0.054 nan 4.420 nan 0.000 0.269 136 P C -0.354 176.950 177.300 0.008 0.000 1.215 136 P CA -0.276 62.840 63.100 0.027 0.000 0.780 136 P CB 0.644 32.351 31.700 0.011 0.000 0.898 137 V N 0.000 119.909 119.914 -0.008 0.000 2.409 137 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 137 V CA 0.000 62.274 62.300 -0.043 0.000 1.235 137 V CB 0.000 31.792 31.823 -0.052 0.000 1.184 137 V HN 0.000 nan 8.190 nan 0.000 0.556