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 1wkc_1_A DATA FIRST_RESID 2 DATA SEQUENCE TKAELRRRAR AAWRRLDLKA LSRAVGAALL PWLRERGFRH ILLYHPLPHE DATA SEQUENCE LNLLPLXEAY PARYYLPKVA GKGLTVHPFG PLAXXXXXXX EPTTPPEDPR DATA SEQUENCE VLDLVVVPGL AFDREGYRLG HGQGFYDRFL KEVRAATVGV VPQALLFPAL DATA SEQUENCE PRDPWDVPVD HLATEAGVEA VKRP 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 T HA 0.000 nan 4.350 nan 0.000 0.228 2 T C 0.000 174.720 174.700 0.033 0.000 1.109 2 T CA 0.000 62.113 62.100 0.021 0.000 1.349 2 T CB 0.000 68.884 68.868 0.026 0.000 0.612 3 K N 0.491 120.914 120.400 0.038 0.000 2.097 3 K HA -0.012 4.307 4.320 -0.003 0.000 0.206 3 K C 2.560 179.195 176.600 0.058 0.000 1.049 3 K CA 1.445 57.762 56.287 0.049 0.000 0.933 3 K CB -0.552 31.976 32.500 0.047 0.000 0.717 3 K HN 0.689 nan 8.250 nan 0.000 0.442 4 A N 1.848 124.699 122.820 0.053 0.000 1.908 4 A HA -0.238 4.080 4.320 -0.003 0.000 0.218 4 A C 1.930 179.551 177.584 0.061 0.000 1.181 4 A CA 1.675 53.745 52.037 0.055 0.000 0.627 4 A CB -0.430 18.598 19.000 0.046 0.000 0.818 4 A HN 0.323 nan 8.150 nan 0.000 0.445 5 E N -0.379 119.853 120.200 0.053 0.000 2.110 5 E HA -0.119 4.230 4.350 -0.003 0.000 0.193 5 E C 1.908 178.553 176.600 0.075 0.000 0.988 5 E CA 1.040 57.470 56.400 0.050 0.000 0.804 5 E CB -0.247 29.470 29.700 0.030 0.000 0.745 5 E HN 0.635 nan 8.360 nan 0.000 0.458 6 L N 0.380 121.661 121.223 0.096 0.000 2.141 6 L HA -0.130 4.208 4.340 -0.003 0.000 0.209 6 L C 2.488 179.494 176.870 0.227 0.000 1.094 6 L CA 0.934 55.881 54.840 0.178 0.000 0.763 6 L CB -0.210 41.966 42.059 0.195 0.000 0.908 6 L HN 0.041 nan 8.230 nan 0.000 0.437 7 R N -0.381 120.206 120.500 0.145 0.000 2.092 7 R HA -0.152 4.186 4.340 -0.003 0.000 0.231 7 R C 2.376 178.767 176.300 0.152 0.000 1.119 7 R CA 1.063 57.242 56.100 0.132 0.000 0.970 7 R CB -0.284 30.072 30.300 0.094 0.000 0.864 7 R HN 0.282 nan 8.270 nan 0.000 0.440 8 R N 1.096 121.673 120.500 0.128 0.000 2.081 8 R HA -0.159 4.179 4.340 -0.003 0.000 0.235 8 R C 2.334 178.714 176.300 0.134 0.000 1.131 8 R CA 1.629 57.800 56.100 0.119 0.000 0.960 8 R CB -0.127 30.224 30.300 0.084 0.000 0.856 8 R HN 0.069 nan 8.270 nan 0.000 0.436 9 R N -0.109 120.481 120.500 0.148 0.000 2.092 9 R HA -0.085 4.253 4.340 -0.003 0.000 0.231 9 R C 2.034 178.497 176.300 0.272 0.000 1.119 9 R CA 1.471 57.664 56.100 0.156 0.000 0.970 9 R CB -0.249 30.103 30.300 0.086 0.000 0.864 9 R HN 0.300 nan 8.270 nan 0.000 0.440 10 A N 1.037 124.066 122.820 0.348 0.000 1.898 10 A HA -0.118 4.200 4.320 -0.003 0.000 0.216 10 A C 2.147 179.875 177.584 0.240 0.000 1.181 10 A CA 1.218 53.422 52.037 0.278 0.000 0.620 10 A CB -0.376 18.694 19.000 0.117 0.000 0.819 10 A HN 0.351 nan 8.150 nan 0.000 0.442 11 R N -0.389 120.226 120.500 0.190 0.000 2.091 11 R HA -0.106 4.232 4.340 -0.003 0.000 0.238 11 R C 2.479 178.815 176.300 0.059 0.000 1.136 11 R CA 1.266 57.400 56.100 0.056 0.000 0.959 11 R CB -0.525 29.909 30.300 0.224 0.000 0.856 11 R HN 0.504 nan 8.270 nan 0.000 0.437 12 A N 1.321 124.200 122.820 0.099 0.000 1.908 12 A HA -0.165 4.153 4.320 -0.003 0.000 0.218 12 A C 2.383 180.000 177.584 0.055 0.000 1.181 12 A CA 1.827 53.910 52.037 0.077 0.000 0.627 12 A CB -0.678 18.363 19.000 0.067 0.000 0.818 12 A HN 0.424 nan 8.150 nan 0.000 0.445 13 A N -1.565 121.285 122.820 0.050 0.000 1.898 13 A HA -0.135 4.184 4.320 -0.003 0.000 0.216 13 A C 1.961 179.503 177.584 -0.071 0.000 1.181 13 A CA 1.314 53.340 52.037 -0.018 0.000 0.620 13 A CB -0.902 18.083 19.000 -0.025 0.000 0.819 13 A HN 0.738 nan 8.150 nan 0.000 0.442 14 W N 0.641 121.853 121.300 -0.147 0.000 2.374 14 W HA -0.154 4.505 4.660 -0.001 0.000 0.288 14 W C 2.573 179.032 176.519 -0.100 0.000 1.218 14 W CA 1.611 58.840 57.345 -0.193 0.000 1.245 14 W CB 0.004 29.171 29.460 -0.489 0.000 1.126 14 W HN 0.477 nan 8.180 nan 0.000 0.545 15 R N 1.445 122.020 120.500 0.126 0.000 2.240 15 R HA 0.042 4.381 4.340 -0.003 0.000 0.203 15 R C 1.745 178.098 176.300 0.087 0.000 1.011 15 R CA 0.934 57.112 56.100 0.129 0.000 1.007 15 R CB -0.679 29.701 30.300 0.133 0.000 0.911 15 R HN 0.238 nan 8.270 nan 0.000 0.468 16 R N 1.360 121.892 120.500 0.054 0.000 2.299 16 R HA 0.096 4.434 4.340 -0.003 0.000 0.197 16 R C 0.253 176.569 176.300 0.027 0.000 0.971 16 R CA 0.074 56.193 56.100 0.032 0.000 1.030 16 R CB -0.400 29.907 30.300 0.013 0.000 0.932 16 R HN 0.216 nan 8.270 nan 0.000 0.477 17 L N -1.683 119.563 121.223 0.038 0.000 2.313 17 L HA 0.549 4.887 4.340 -0.003 0.000 0.268 17 L C -0.578 176.341 176.870 0.083 0.000 1.010 17 L CA -1.078 53.783 54.840 0.036 0.000 0.814 17 L CB 1.102 43.149 42.059 -0.019 0.000 1.304 17 L HN -0.256 nan 8.230 nan 0.000 0.441 18 D N 1.176 121.617 120.400 0.068 0.000 2.411 18 D HA 0.130 4.768 4.640 -0.003 0.000 0.225 18 D C 0.663 177.027 176.300 0.107 0.000 1.156 18 D CA -0.190 53.858 54.000 0.079 0.000 0.874 18 D CB 1.120 41.951 40.800 0.052 0.000 1.034 18 D HN 0.736 nan 8.370 nan 0.000 0.502 19 L N 5.309 126.622 121.223 0.150 0.000 2.046 19 L HA -0.067 4.271 4.340 -0.003 0.000 0.208 19 L C 2.149 179.103 176.870 0.140 0.000 1.077 19 L CA 1.726 56.685 54.840 0.200 0.000 0.747 19 L CB -0.341 41.847 42.059 0.215 0.000 0.896 19 L HN 0.340 nan 8.230 nan 0.000 0.432 20 K N -0.764 119.693 120.400 0.096 0.000 2.032 20 K HA -0.185 4.133 4.320 -0.003 0.000 0.209 20 K C 1.992 178.630 176.600 0.063 0.000 1.048 20 K CA 1.461 57.789 56.287 0.069 0.000 0.927 20 K CB -0.255 32.276 32.500 0.050 0.000 0.712 20 K HN 0.497 nan 8.250 nan 0.000 0.441 21 A N 0.944 123.799 122.820 0.059 0.000 1.897 21 A HA -0.100 4.218 4.320 -0.003 0.000 0.215 21 A C 1.998 179.611 177.584 0.048 0.000 1.181 21 A CA 0.903 52.967 52.037 0.045 0.000 0.620 21 A CB -0.427 18.595 19.000 0.037 0.000 0.821 21 A HN 0.242 nan 8.150 nan 0.000 0.443 22 L N 0.094 121.354 121.223 0.062 0.000 2.141 22 L HA -0.086 4.252 4.340 -0.003 0.000 0.209 22 L C 2.629 179.546 176.870 0.079 0.000 1.094 22 L CA 1.806 56.681 54.840 0.058 0.000 0.763 22 L CB -1.333 40.759 42.059 0.055 0.000 0.908 22 L HN 0.353 nan 8.230 nan 0.000 0.437 23 S N -0.436 115.324 115.700 0.101 0.000 2.368 23 S HA -0.155 4.314 4.470 -0.003 0.000 0.225 23 S C 2.025 176.663 174.600 0.064 0.000 1.030 23 S CA 1.071 59.330 58.200 0.100 0.000 0.999 23 S CB -0.068 63.188 63.200 0.094 0.000 0.844 23 S HN 0.405 nan 8.310 nan 0.000 0.459 24 R N 0.886 121.416 120.500 0.050 0.000 2.075 24 R HA 0.025 4.364 4.340 -0.003 0.000 0.232 24 R C 2.592 178.913 176.300 0.034 0.000 1.126 24 R CA 1.215 57.336 56.100 0.035 0.000 0.963 24 R CB -0.483 29.834 30.300 0.029 0.000 0.858 24 R HN 0.404 nan 8.270 nan 0.000 0.435 25 A N 0.649 123.489 122.820 0.034 0.000 1.898 25 A HA -0.093 4.225 4.320 -0.003 0.000 0.216 25 A C 2.339 179.939 177.584 0.027 0.000 1.181 25 A CA 1.233 53.286 52.037 0.025 0.000 0.620 25 A CB -0.450 18.561 19.000 0.018 0.000 0.819 25 A HN 0.103 nan 8.150 nan 0.000 0.442 26 V N -0.048 119.887 119.914 0.035 0.000 2.358 26 V HA -0.156 3.962 4.120 -0.003 0.000 0.246 26 V C 2.817 178.940 176.094 0.048 0.000 1.047 26 V CA 1.889 64.212 62.300 0.038 0.000 1.035 26 V CB -1.446 30.410 31.823 0.055 0.000 0.658 26 V HN 0.602 nan 8.190 nan 0.000 0.452 27 G N -0.329 108.502 108.800 0.052 0.000 2.418 27 G HA2 -0.212 3.746 3.960 -0.003 0.000 0.217 27 G HA3 -0.212 3.746 3.960 -0.003 0.000 0.217 27 G C 1.764 176.694 174.900 0.050 0.000 1.158 27 G CA 1.073 46.205 45.100 0.052 0.000 0.771 27 G HN 0.603 nan 8.290 nan 0.000 0.545 28 A N 1.080 123.925 122.820 0.041 0.000 1.902 28 A HA 0.321 4.639 4.320 -0.003 0.000 0.217 28 A C 2.729 180.337 177.584 0.040 0.000 1.181 28 A CA 2.145 54.206 52.037 0.039 0.000 0.623 28 A CB -0.659 18.359 19.000 0.030 0.000 0.818 28 A HN 0.801 nan 8.150 nan 0.000 0.443 29 A N -0.882 121.958 122.820 0.034 0.000 2.119 29 A HA 0.212 4.530 4.320 -0.003 0.000 0.216 29 A C 1.990 179.603 177.584 0.047 0.000 1.152 29 A CA 0.860 52.914 52.037 0.029 0.000 0.708 29 A CB -0.446 18.560 19.000 0.010 0.000 0.805 29 A HN 0.452 nan 8.150 nan 0.000 0.460 30 L N -1.078 120.186 121.223 0.068 0.000 2.217 30 L HA -0.108 4.230 4.340 -0.003 0.000 0.211 30 L C 2.372 179.312 176.870 0.117 0.000 1.107 30 L CA 0.434 55.348 54.840 0.123 0.000 0.783 30 L CB -0.261 41.878 42.059 0.133 0.000 0.919 30 L HN 0.415 nan 8.230 nan 0.000 0.442 31 L N 0.663 121.925 121.223 0.065 0.000 2.046 31 L HA -0.097 4.241 4.340 -0.003 0.000 0.208 31 L C -0.477 176.402 176.870 0.014 0.000 1.077 31 L CA 2.067 56.921 54.840 0.023 0.000 0.747 31 L CB -1.439 40.654 42.059 0.056 0.000 0.896 31 L HN 0.084 nan 8.230 nan 0.000 0.432 32 P HA -0.213 nan 4.420 nan 0.000 0.216 32 P C 1.190 178.537 177.300 0.078 0.000 1.150 32 P CA 1.460 64.594 63.100 0.056 0.000 0.837 32 P CB -0.332 31.408 31.700 0.067 0.000 0.786 33 W N 0.467 121.717 121.300 -0.083 0.000 2.381 33 W HA -0.101 4.557 4.660 -0.003 0.000 0.301 33 W C 1.959 178.382 176.519 -0.161 0.000 1.205 33 W CA 1.281 58.567 57.345 -0.098 0.000 1.285 33 W CB -1.047 28.377 29.460 -0.060 0.000 1.133 33 W HN -0.223 nan 8.180 nan 0.000 0.521 34 L N 0.345 121.423 121.223 -0.242 0.000 2.012 34 L HA -0.230 4.108 4.340 -0.003 0.000 0.210 34 L C 2.667 179.163 176.870 -0.623 0.000 1.073 34 L CA 1.806 56.277 54.840 -0.616 0.000 0.748 34 L CB -0.946 40.559 42.059 -0.922 0.000 0.891 34 L HN -0.058 nan 8.230 nan 0.000 0.431 35 R N -0.225 120.072 120.500 -0.337 0.000 2.081 35 R HA -0.153 4.186 4.340 -0.003 0.000 0.235 35 R C 2.244 178.456 176.300 -0.146 0.000 1.131 35 R CA 1.233 57.286 56.100 -0.078 0.000 0.960 35 R CB -0.275 30.041 30.300 0.026 0.000 0.856 35 R HN 0.402 nan 8.270 nan 0.000 0.436 36 E N 0.174 120.262 120.200 -0.187 0.000 2.077 36 E HA -0.151 4.198 4.350 -0.003 0.000 0.193 36 E C 2.058 178.466 176.600 -0.320 0.000 0.989 36 E CA 0.908 57.198 56.400 -0.183 0.000 0.800 36 E CB 0.143 29.783 29.700 -0.099 0.000 0.746 36 E HN 0.168 nan 8.360 nan 0.000 0.452 37 R N -0.657 119.474 120.500 -0.615 0.000 2.193 37 R HA -0.018 4.320 4.340 -0.003 0.000 0.213 37 R C 1.374 177.211 176.300 -0.772 0.000 1.055 37 R CA 0.841 56.395 56.100 -0.911 0.000 0.995 37 R CB -0.423 28.702 30.300 -1.959 0.000 0.893 37 R HN 0.314 nan 8.270 nan 0.000 0.459 38 G N 1.776 110.265 108.800 -0.519 0.000 2.273 38 G HA2 -0.273 3.686 3.960 -0.003 0.000 0.280 38 G HA3 -0.273 3.686 3.960 -0.003 0.000 0.280 38 G C -0.187 174.623 174.900 -0.151 0.000 1.047 38 G CA -0.028 44.944 45.100 -0.213 0.000 0.869 38 G HN 0.155 nan 8.290 nan 0.000 0.502 39 F N -0.678 119.232 119.950 -0.067 0.000 2.602 39 F HA 0.331 4.856 4.527 -0.002 0.000 0.367 39 F C 1.902 177.718 175.800 0.027 0.000 1.126 39 F CA 0.127 58.095 58.000 -0.055 0.000 1.321 39 F CB 0.517 39.426 39.000 -0.152 0.000 1.094 39 F HN 0.102 nan 8.300 nan 0.000 0.594 40 R N 0.272 120.859 120.500 0.144 0.000 2.369 40 R HA 0.134 4.473 4.340 -0.003 0.000 0.210 40 R C -0.587 175.481 176.300 -0.387 0.000 0.881 40 R CA -0.059 55.952 56.100 -0.148 0.000 1.031 40 R CB 0.329 30.496 30.300 -0.222 0.000 1.184 40 R HN 0.632 nan 8.270 nan 0.000 0.581 41 H N 0.157 119.266 119.070 0.066 0.000 3.092 41 H HA 0.393 4.947 4.556 -0.003 0.000 0.308 41 H C -1.053 174.320 175.328 0.075 0.000 1.047 41 H CA -0.279 55.847 56.048 0.129 0.000 1.466 41 H CB 1.224 31.040 29.762 0.090 0.000 1.597 41 H HN -0.090 nan 8.280 nan 0.000 0.512 42 I N 3.115 123.780 120.570 0.159 0.000 2.433 42 I HA 0.170 4.338 4.170 -0.003 0.000 0.292 42 I C -0.744 175.570 176.117 0.327 0.000 1.001 42 I CA -1.028 60.341 61.300 0.114 0.000 1.119 42 I CB 1.964 39.950 38.000 -0.023 0.000 1.289 42 I HN 0.286 nan 8.210 nan 0.000 0.438 43 L N 7.574 128.968 121.223 0.284 0.000 2.260 43 L HA 0.451 4.789 4.340 -0.003 0.000 0.289 43 L C -0.362 176.706 176.870 0.330 0.000 1.057 43 L CA 0.295 55.336 54.840 0.335 0.000 0.811 43 L CB 0.315 42.544 42.059 0.283 0.000 1.184 43 L HN 0.520 nan 8.230 nan 0.000 0.429 44 L N 4.586 126.002 121.223 0.323 0.000 2.926 44 L HA 0.589 4.927 4.340 -0.003 0.000 0.183 44 L C -0.948 176.099 176.870 0.295 0.000 1.766 44 L CA -0.936 54.037 54.840 0.221 0.000 2.062 44 L CB 0.568 42.644 42.059 0.030 0.000 2.755 44 L HN 0.627 nan 8.230 nan 0.000 0.584 45 Y N -2.880 117.534 120.300 0.191 0.000 2.624 45 Y HA 0.437 4.985 4.550 -0.004 0.000 0.334 45 Y C -0.795 175.227 175.900 0.204 0.000 1.155 45 Y CA -1.324 56.894 58.100 0.196 0.000 1.046 45 Y CB 0.512 39.101 38.460 0.216 0.000 1.316 45 Y HN 0.291 nan 8.280 nan 0.000 0.457 46 H N 4.001 123.186 119.070 0.191 0.000 2.668 46 H HA 0.461 5.016 4.556 -0.002 0.000 0.303 46 H C -2.610 172.842 175.328 0.208 0.000 1.074 46 H CA -2.582 53.531 56.048 0.108 0.000 1.406 46 H CB 1.259 31.066 29.762 0.075 0.000 1.442 46 H HN 0.482 nan 8.280 nan 0.000 0.482 47 P HA 0.076 nan 4.420 nan 0.000 0.276 47 P C -0.420 176.820 177.300 -0.099 0.000 1.243 47 P CA 0.074 63.191 63.100 0.027 0.000 0.768 47 P CB 1.048 32.729 31.700 -0.031 0.000 0.856 48 L N 4.995 126.208 121.223 -0.017 0.000 2.421 48 L HA 0.556 4.894 4.340 -0.003 0.000 0.267 48 L C -2.020 174.780 176.870 -0.117 0.000 1.036 48 L CA -2.640 52.146 54.840 -0.090 0.000 0.829 48 L CB 0.992 42.993 42.059 -0.095 0.000 1.437 48 L HN 0.158 nan 8.230 nan 0.000 0.488 49 P HA 0.098 nan 4.420 nan 0.000 0.272 49 P C -0.877 176.233 177.300 -0.317 0.000 1.223 49 P CA 0.128 63.081 63.100 -0.244 0.000 0.784 49 P CB 0.142 31.647 31.700 -0.324 0.000 0.923 50 H N -1.746 117.003 119.070 -0.536 0.000 2.713 50 H HA -0.171 4.384 4.556 -0.002 0.000 0.311 50 H C -0.310 174.106 175.328 -1.520 0.000 1.175 50 H CA 0.290 55.577 56.048 -1.269 0.000 1.143 50 H CB -1.188 27.970 29.762 -1.007 0.000 1.434 50 H HN 0.517 nan 8.280 nan 0.000 0.418 51 E N 0.445 120.203 120.200 -0.736 0.000 2.331 51 E HA 0.371 4.719 4.350 -0.003 0.000 0.275 51 E C -0.413 176.198 176.600 0.019 0.000 0.895 51 E CA -0.943 55.272 56.400 -0.307 0.000 0.753 51 E CB 2.276 31.945 29.700 -0.052 0.000 1.216 51 E HN 0.105 nan 8.360 nan 0.000 0.434 52 L N 2.446 123.813 121.223 0.240 0.000 2.410 52 L HA 0.172 4.510 4.340 -0.003 0.000 0.273 52 L C 0.385 177.388 176.870 0.221 0.000 1.152 52 L CA -0.376 54.633 54.840 0.281 0.000 0.855 52 L CB -0.063 42.194 42.059 0.330 0.000 1.129 52 L HN 0.399 nan 8.230 nan 0.000 0.463 53 N N 4.262 123.031 118.700 0.114 0.000 2.402 53 N HA 0.143 4.882 4.740 -0.003 0.000 0.252 53 N C 0.076 175.582 175.510 -0.006 0.000 1.118 53 N CA 0.064 53.129 53.050 0.024 0.000 0.945 53 N CB 0.533 39.022 38.487 0.003 0.000 1.147 53 N HN 0.573 nan 8.380 nan 0.000 0.495 54 L N 3.054 124.222 121.223 -0.092 0.000 2.769 54 L HA 0.142 4.481 4.340 -0.003 0.000 0.240 54 L C 1.026 177.783 176.870 -0.188 0.000 1.163 54 L CA -0.263 54.517 54.840 -0.100 0.000 0.962 54 L CB 0.024 42.057 42.059 -0.043 0.000 1.258 54 L HN 0.417 nan 8.230 nan 0.000 0.513 55 L N 0.779 121.871 121.223 -0.219 0.000 2.129 55 L HA -0.132 4.206 4.340 -0.003 0.000 0.212 55 L C -0.183 176.534 176.870 -0.256 0.000 1.087 55 L CA 1.963 56.644 54.840 -0.265 0.000 0.757 55 L CB -1.752 40.195 42.059 -0.188 0.000 0.896 55 L HN 0.218 nan 8.230 nan 0.000 0.434 56 P HA -0.098 nan 4.420 nan 0.000 0.228 56 P C 1.060 178.290 177.300 -0.116 0.000 1.151 56 P CA 0.558 63.587 63.100 -0.118 0.000 0.770 56 P CB 0.111 31.777 31.700 -0.057 0.000 0.786 60 A N 0.522 123.353 122.820 0.019 0.000 2.016 60 A HA 0.111 4.430 4.320 -0.003 0.000 0.217 60 A C 0.556 178.235 177.584 0.159 0.000 1.162 60 A CA 1.241 53.322 52.037 0.072 0.000 0.662 60 A CB -0.227 18.818 19.000 0.075 0.000 0.812 60 A HN 0.381 nan 8.150 nan 0.000 0.450 61 Y N 0.390 120.726 120.300 0.059 0.000 2.705 61 Y HA 0.456 5.004 4.550 -0.003 0.000 0.355 61 Y C -2.975 173.020 175.900 0.159 0.000 1.039 61 Y CA -3.476 54.686 58.100 0.102 0.000 1.233 61 Y CB 0.761 39.305 38.460 0.139 0.000 1.103 61 Y HN 0.010 nan 8.280 nan 0.000 0.624 62 P HA 0.376 nan 4.420 nan 0.000 0.264 62 P C -0.796 176.272 177.300 -0.388 0.000 1.193 62 P CA 0.548 63.525 63.100 -0.205 0.000 0.763 62 P CB 0.868 32.452 31.700 -0.192 0.000 0.810 63 A N 2.929 125.632 122.820 -0.195 0.000 2.540 63 A HA 0.594 4.912 4.320 -0.003 0.000 0.291 63 A C -1.181 176.187 177.584 -0.360 0.000 1.083 63 A CA -0.861 50.931 52.037 -0.408 0.000 0.650 63 A CB 1.113 19.743 19.000 -0.616 0.000 1.292 63 A HN 0.264 nan 8.150 nan 0.000 0.435 64 R N 0.507 120.771 120.500 -0.394 0.000 2.248 64 R HA 0.441 4.779 4.340 -0.003 0.000 0.328 64 R C -1.535 174.537 176.300 -0.381 0.000 1.067 64 R CA 0.342 56.277 56.100 -0.274 0.000 0.924 64 R CB -0.651 29.587 30.300 -0.103 0.000 1.013 64 R HN 0.611 nan 8.270 nan 0.000 0.454 65 Y N 2.255 122.430 120.300 -0.210 0.000 2.457 65 Y HA 0.435 4.983 4.550 -0.004 0.000 0.333 65 Y C -0.168 175.515 175.900 -0.361 0.000 1.119 65 Y CA -0.545 57.488 58.100 -0.112 0.000 1.143 65 Y CB 1.626 40.020 38.460 -0.109 0.000 1.230 65 Y HN 0.408 nan 8.280 nan 0.000 0.469 66 Y N 1.385 121.875 120.300 0.318 0.000 2.562 66 Y HA 0.667 5.214 4.550 -0.004 0.000 0.345 66 Y C -1.009 175.033 175.900 0.236 0.000 1.045 66 Y CA -1.171 57.080 58.100 0.251 0.000 1.028 66 Y CB 1.777 40.347 38.460 0.184 0.000 1.297 66 Y HN 0.267 nan 8.280 nan 0.000 0.463 67 L N 4.002 125.440 121.223 0.357 0.000 2.370 67 L HA 0.633 4.972 4.340 -0.003 0.000 0.266 67 L C -2.657 174.312 176.870 0.165 0.000 1.002 67 L CA -2.162 52.822 54.840 0.241 0.000 0.818 67 L CB 2.779 44.955 42.059 0.194 0.000 1.325 67 L HN 0.326 nan 8.230 nan 0.000 0.418 68 P HA 0.260 nan 4.420 nan 0.000 0.281 68 P C -1.615 175.640 177.300 -0.076 0.000 1.249 68 P CA -0.635 62.417 63.100 -0.079 0.000 0.810 68 P CB 1.606 33.149 31.700 -0.261 0.000 1.008 69 K N 1.464 121.806 120.400 -0.097 0.000 2.378 69 K HA 0.393 4.711 4.320 -0.003 0.000 0.252 69 K C -1.068 175.404 176.600 -0.213 0.000 0.931 69 K CA -0.923 55.281 56.287 -0.138 0.000 0.794 69 K CB 1.782 34.206 32.500 -0.127 0.000 1.181 69 K HN 0.135 nan 8.250 nan 0.000 0.425 70 V N 2.405 122.145 119.914 -0.290 0.000 2.555 70 V HA 0.436 4.554 4.120 -0.003 0.000 0.286 70 V C -0.095 175.897 176.094 -0.170 0.000 1.044 70 V CA -0.187 61.884 62.300 -0.381 0.000 1.026 70 V CB 0.798 32.328 31.823 -0.489 0.000 0.981 70 V HN 0.840 nan 8.190 nan 0.000 0.480 71 A N 4.167 126.932 122.820 -0.092 0.000 2.611 71 A HA 0.749 5.067 4.320 -0.003 0.000 0.282 71 A C 0.418 178.032 177.584 0.050 0.000 1.114 71 A CA 0.216 52.249 52.037 -0.007 0.000 0.800 71 A CB 0.761 19.771 19.000 0.016 0.000 1.325 71 A HN 1.921 nan 8.150 nan 0.000 0.411 72 G N 2.282 111.123 108.800 0.067 0.000 2.514 72 G HA2 -0.264 3.695 3.960 -0.003 0.000 0.265 72 G HA3 -0.264 3.695 3.960 -0.003 0.000 0.265 72 G C 0.494 175.507 174.900 0.187 0.000 1.150 72 G CA 0.474 45.633 45.100 0.098 0.000 0.959 72 G HN 0.930 nan 8.290 nan 0.000 0.556 73 K N 1.436 121.946 120.400 0.183 0.000 2.437 73 K HA 0.426 4.744 4.320 -0.003 0.000 0.205 73 K C 0.808 177.627 176.600 0.365 0.000 1.026 73 K CA 0.509 56.940 56.287 0.240 0.000 1.153 73 K CB 0.832 33.367 32.500 0.057 0.000 0.863 73 K HN 0.753 nan 8.250 nan 0.000 0.502 74 G N 0.637 109.626 108.800 0.315 0.000 2.498 74 G HA2 0.560 4.518 3.960 -0.003 0.000 0.312 74 G HA3 0.560 4.518 3.960 -0.003 0.000 0.312 74 G C -0.966 173.988 174.900 0.090 0.000 1.230 74 G CA -0.719 44.524 45.100 0.237 0.000 0.968 74 G HN 0.012 nan 8.290 nan 0.000 0.481 75 L N 1.231 122.489 121.223 0.059 0.000 2.307 75 L HA 0.556 4.895 4.340 -0.003 0.000 0.282 75 L C 0.696 177.556 176.870 -0.016 0.000 1.051 75 L CA -0.714 54.025 54.840 -0.169 0.000 0.804 75 L CB 1.915 43.660 42.059 -0.522 0.000 1.197 75 L HN 0.729 nan 8.230 nan 0.000 0.431 76 T N -0.264 114.272 114.554 -0.030 0.000 2.942 76 T HA 0.687 5.035 4.350 -0.003 0.000 0.289 76 T C -0.458 174.289 174.700 0.079 0.000 1.044 76 T CA -0.771 61.373 62.100 0.074 0.000 1.023 76 T CB 2.184 71.124 68.868 0.121 0.000 1.123 76 T HN 0.164 nan 8.240 nan 0.000 0.512 77 V N 2.604 122.554 119.914 0.060 0.000 2.417 77 V HA 0.449 4.567 4.120 -0.003 0.000 0.291 77 V C -0.411 175.693 176.094 0.016 0.000 1.024 77 V CA -0.697 61.652 62.300 0.083 0.000 0.861 77 V CB 0.971 32.827 31.823 0.056 0.000 0.985 77 V HN 0.900 nan 8.190 nan 0.000 0.436 78 H N 4.460 123.639 119.070 0.180 0.000 2.572 78 H HA 0.397 4.951 4.556 -0.004 0.000 0.359 78 H C -2.592 172.898 175.328 0.270 0.000 1.134 78 H CA -1.985 54.174 56.048 0.185 0.000 1.187 78 H CB 2.729 32.532 29.762 0.068 0.000 1.597 78 H HN 0.369 nan 8.280 nan 0.000 0.524 79 P HA -0.114 nan 4.420 nan 0.000 0.266 79 P C 0.001 177.340 177.300 0.064 0.000 1.193 79 P CA 0.076 63.169 63.100 -0.013 0.000 0.770 79 P CB 0.247 31.922 31.700 -0.042 0.000 0.836 80 F N 2.753 122.647 119.950 -0.092 0.000 2.612 80 F HA 0.330 4.857 4.527 -0.000 0.000 0.389 80 F C 0.900 176.672 175.800 -0.047 0.000 1.055 80 F CA 1.791 59.766 58.000 -0.043 0.000 1.232 80 F CB -0.411 38.568 39.000 -0.035 0.000 1.044 80 F HN 0.499 nan 8.300 nan 0.000 0.560 81 G N 5.109 113.493 108.800 -0.694 0.000 2.428 81 G HA2 0.423 4.381 3.960 -0.003 0.000 0.304 81 G HA3 0.423 4.381 3.960 -0.003 0.000 0.304 81 G C -3.215 171.420 174.900 -0.442 0.000 1.303 81 G CA -1.094 43.734 45.100 -0.453 0.000 0.825 81 G HN 0.480 nan 8.290 nan 0.000 0.484 82 P HA 0.491 nan 4.420 nan 0.000 0.269 82 P C -0.283 176.901 177.300 -0.193 0.000 1.209 82 P CA -0.172 62.804 63.100 -0.208 0.000 0.776 82 P CB 0.704 32.325 31.700 -0.131 0.000 0.876 83 L N 0.706 121.822 121.223 -0.179 0.000 2.299 83 L HA 0.695 5.033 4.340 -0.003 0.000 0.268 83 L C 0.906 177.708 176.870 -0.113 0.000 1.012 83 L CA -1.438 53.309 54.840 -0.155 0.000 0.816 83 L CB 1.020 42.977 42.059 -0.171 0.000 1.355 83 L HN 0.384 nan 8.230 nan 0.000 0.457 93 P HA 0.006 nan 4.420 nan 0.000 0.269 93 P C 0.572 177.772 177.300 -0.166 0.000 1.215 93 P CA 0.176 63.129 63.100 -0.245 0.000 0.780 93 P CB 0.809 32.277 31.700 -0.386 0.000 0.898 94 T N -2.910 111.585 114.554 -0.097 0.000 3.015 94 T HA 0.030 4.379 4.350 -0.003 0.000 0.250 94 T C 0.738 175.449 174.700 0.018 0.000 1.057 94 T CA 0.187 62.262 62.100 -0.042 0.000 1.066 94 T CB -0.995 67.842 68.868 -0.052 0.000 0.959 94 T HN 0.511 nan 8.240 nan 0.000 0.488 95 T N 2.189 116.769 114.554 0.043 0.000 2.940 95 T HA 0.347 4.695 4.350 -0.003 0.000 0.309 95 T C -2.680 172.163 174.700 0.237 0.000 1.056 95 T CA -1.341 60.825 62.100 0.109 0.000 1.137 95 T CB 0.037 68.970 68.868 0.108 0.000 0.976 95 T HN 0.056 nan 8.240 nan 0.000 0.547 96 P HA 0.137 nan 4.420 nan 0.000 0.266 96 P C -2.244 174.979 177.300 -0.128 0.000 1.193 96 P CA -1.013 62.131 63.100 0.073 0.000 0.770 96 P CB -0.453 31.263 31.700 0.027 0.000 0.836 97 P HA 0.147 nan 4.420 nan 0.000 0.272 97 P C -0.619 176.514 177.300 -0.278 0.000 1.223 97 P CA 0.324 63.031 63.100 -0.655 0.000 0.784 97 P CB 0.931 32.476 31.700 -0.259 0.000 0.923 98 E N 0.109 120.168 120.200 -0.234 0.000 2.367 98 E HA 0.239 4.587 4.350 -0.003 0.000 0.273 98 E C -1.248 175.301 176.600 -0.084 0.000 0.903 98 E CA -0.759 55.578 56.400 -0.105 0.000 0.764 98 E CB 1.767 31.438 29.700 -0.048 0.000 1.252 98 E HN 0.410 nan 8.360 nan 0.000 0.446 99 D N 1.787 122.145 120.400 -0.070 0.000 2.424 99 D HA 0.053 4.692 4.640 -0.003 0.000 0.244 99 D C -1.582 174.673 176.300 -0.075 0.000 1.134 99 D CA -1.486 52.480 54.000 -0.057 0.000 0.881 99 D CB 1.009 41.775 40.800 -0.056 0.000 1.191 99 D HN 0.047 nan 8.370 nan 0.000 0.445 100 P HA -0.080 nan 4.420 nan 0.000 0.225 100 P C 0.933 178.172 177.300 -0.102 0.000 1.148 100 P CA 0.628 63.707 63.100 -0.034 0.000 0.779 100 P CB 0.241 31.910 31.700 -0.053 0.000 0.780 101 R N 0.058 120.494 120.500 -0.106 0.000 2.285 101 R HA -0.061 4.277 4.340 -0.003 0.000 0.213 101 R C 1.860 178.080 176.300 -0.134 0.000 1.068 101 R CA 0.650 56.686 56.100 -0.105 0.000 1.004 101 R CB -1.280 28.971 30.300 -0.083 0.000 0.873 101 R HN 0.166 nan 8.270 nan 0.000 0.467 102 V N -1.556 118.242 119.914 -0.192 0.000 2.759 102 V HA 0.006 4.124 4.120 -0.003 0.000 0.256 102 V C 0.833 176.737 176.094 -0.318 0.000 1.080 102 V CA 0.864 62.980 62.300 -0.307 0.000 1.101 102 V CB -0.615 30.979 31.823 -0.382 0.000 0.698 102 V HN 0.020 nan 8.190 nan 0.000 0.477 103 L N 2.425 123.520 121.223 -0.213 0.000 2.397 103 L HA 0.331 4.669 4.340 -0.003 0.000 0.271 103 L C 0.992 177.852 176.870 -0.017 0.000 1.148 103 L CA 0.150 54.930 54.840 -0.100 0.000 0.825 103 L CB 0.782 42.806 42.059 -0.058 0.000 1.117 103 L HN 0.386 nan 8.230 nan 0.000 0.456 104 D N 1.483 121.913 120.400 0.049 0.000 2.433 104 D HA 0.226 4.864 4.640 -0.003 0.000 0.211 104 D C -0.255 175.944 176.300 -0.169 0.000 1.114 104 D CA -0.080 53.953 54.000 0.054 0.000 0.837 104 D CB 0.634 41.566 40.800 0.220 0.000 0.984 104 D HN 0.169 nan 8.370 nan 0.000 0.505 105 L N 0.465 121.545 121.223 -0.239 0.000 2.526 105 L HA 0.494 4.832 4.340 -0.003 0.000 0.263 105 L C -1.886 174.930 176.870 -0.090 0.000 0.943 105 L CA -0.900 53.680 54.840 -0.434 0.000 0.859 105 L CB 2.394 43.884 42.059 -0.947 0.000 1.313 105 L HN -0.168 nan 8.230 nan 0.000 0.406 106 V N 5.449 125.371 119.914 0.013 0.000 2.357 106 V HA 0.519 4.637 4.120 -0.003 0.000 0.284 106 V C -0.418 175.782 176.094 0.177 0.000 1.018 106 V CA -0.690 61.717 62.300 0.177 0.000 0.841 106 V CB 1.783 33.781 31.823 0.293 0.000 0.991 106 V HN 0.510 nan 8.190 nan 0.000 0.437 107 V N 6.207 126.258 119.914 0.229 0.000 2.364 107 V HA 0.376 4.494 4.120 -0.003 0.000 0.272 107 V C -0.012 176.241 176.094 0.264 0.000 1.036 107 V CA -0.451 61.994 62.300 0.242 0.000 0.880 107 V CB 1.590 33.583 31.823 0.284 0.000 0.991 107 V HN 0.602 nan 8.190 nan 0.000 0.460 108 V N 8.479 128.452 119.914 0.098 0.000 2.370 108 V HA 0.412 4.531 4.120 -0.003 0.000 0.283 108 V C -1.949 174.066 176.094 -0.131 0.000 1.023 108 V CA -1.630 60.584 62.300 -0.143 0.000 0.857 108 V CB 1.783 33.531 31.823 -0.125 0.000 0.985 108 V HN 0.716 nan 8.190 nan 0.000 0.443 109 P HA 0.596 nan 4.420 nan 0.000 0.278 109 P C -0.148 177.068 177.300 -0.140 0.000 1.266 109 P CA -0.139 62.724 63.100 -0.396 0.000 0.807 109 P CB 1.795 32.907 31.700 -0.980 0.000 1.094 110 G N -0.530 108.258 108.800 -0.020 0.000 2.632 110 G HA2 0.289 4.247 3.960 -0.003 0.000 0.292 110 G HA3 0.289 4.247 3.960 -0.003 0.000 0.292 110 G C 0.185 175.057 174.900 -0.047 0.000 1.465 110 G CA -0.657 44.298 45.100 -0.241 0.000 0.824 110 G HN 0.399 nan 8.290 nan 0.000 0.509 111 L N 0.031 121.149 121.223 -0.174 0.000 2.093 111 L HA 0.312 4.650 4.340 -0.003 0.000 0.208 111 L C 1.450 178.391 176.870 0.117 0.000 1.085 111 L CA 1.932 56.807 54.840 0.060 0.000 0.755 111 L CB -0.145 41.877 42.059 -0.062 0.000 0.904 111 L HN 0.814 nan 8.230 nan 0.000 0.435 112 A N -2.071 120.617 122.820 -0.221 0.000 2.610 112 A HA 0.655 4.973 4.320 -0.003 0.000 0.291 112 A C -1.745 175.594 177.584 -0.409 0.000 1.086 112 A CA -0.488 51.320 52.037 -0.381 0.000 0.677 112 A CB 1.014 19.479 19.000 -0.891 0.000 1.278 112 A HN -0.054 nan 8.150 nan 0.000 0.414 113 F N 0.328 120.158 119.950 -0.201 0.000 2.613 113 F HA 0.528 5.053 4.527 -0.003 0.000 0.314 113 F C -0.131 175.648 175.800 -0.035 0.000 1.075 113 F CA -0.284 57.663 58.000 -0.088 0.000 0.945 113 F CB 2.302 41.255 39.000 -0.078 0.000 1.310 113 F HN 0.780 nan 8.300 nan 0.000 0.467 114 D N -0.269 120.268 120.400 0.229 0.000 2.437 114 D HA 0.333 4.971 4.640 -0.003 0.000 0.259 114 D C 0.457 176.850 176.300 0.155 0.000 1.118 114 D CA -0.719 53.394 54.000 0.188 0.000 1.017 114 D CB 0.837 41.741 40.800 0.173 0.000 1.120 114 D HN 0.469 nan 8.370 nan 0.000 0.541 115 R N -0.704 119.856 120.500 0.101 0.000 2.316 115 R HA -0.010 4.328 4.340 -0.003 0.000 0.202 115 R C 0.582 176.906 176.300 0.040 0.000 1.029 115 R CA 0.690 56.818 56.100 0.047 0.000 1.018 115 R CB -0.046 30.270 30.300 0.026 0.000 0.888 115 R HN 0.483 nan 8.270 nan 0.000 0.471 116 E N -0.579 119.682 120.200 0.101 0.000 2.502 116 E HA 0.076 4.424 4.350 -0.003 0.000 0.194 116 E C 1.038 177.652 176.600 0.025 0.000 1.062 116 E CA 0.601 57.071 56.400 0.116 0.000 0.867 116 E CB 0.559 30.415 29.700 0.260 0.000 0.888 116 E HN 0.430 nan 8.360 nan 0.000 0.510 117 G N -0.378 108.443 108.800 0.035 0.000 2.175 117 G HA2 -0.310 3.648 3.960 -0.003 0.000 0.244 117 G HA3 -0.310 3.648 3.960 -0.003 0.000 0.244 117 G C -0.228 174.647 174.900 -0.041 0.000 0.982 117 G CA -0.188 44.889 45.100 -0.038 0.000 0.641 117 G HN 0.250 nan 8.290 nan 0.000 0.527 118 Y N 1.310 121.686 120.300 0.126 0.000 2.336 118 Y HA 0.545 5.093 4.550 -0.003 0.000 0.331 118 Y C 1.237 177.121 175.900 -0.026 0.000 1.211 118 Y CA 0.299 58.431 58.100 0.053 0.000 1.346 118 Y CB 0.631 39.086 38.460 -0.008 0.000 1.271 118 Y HN 0.493 nan 8.280 nan 0.000 0.538 119 R N 2.192 122.645 120.500 -0.079 0.000 2.803 119 R HA 0.665 5.004 4.340 -0.003 0.000 0.276 119 R C -2.034 174.085 176.300 -0.302 0.000 0.978 119 R CA -1.090 54.685 56.100 -0.541 0.000 0.939 119 R CB 1.148 30.841 30.300 -1.012 0.000 1.179 119 R HN 0.576 nan 8.270 nan 0.000 0.472 120 L N 2.949 123.943 121.223 -0.381 0.000 2.270 120 L HA 0.465 4.803 4.340 -0.003 0.000 0.286 120 L C 0.048 176.741 176.870 -0.293 0.000 1.059 120 L CA 0.335 55.034 54.840 -0.235 0.000 0.839 120 L CB 0.954 42.895 42.059 -0.196 0.000 1.221 120 L HN 0.938 nan 8.230 nan 0.000 0.431 121 G N 2.075 110.748 108.800 -0.211 0.000 2.702 121 G HA2 0.186 4.145 3.960 -0.003 0.000 0.254 121 G HA3 0.186 4.145 3.960 -0.003 0.000 0.254 121 G C 0.429 175.174 174.900 -0.258 0.000 1.380 121 G CA -0.289 44.658 45.100 -0.254 0.000 1.042 121 G HN 0.628 nan 8.290 nan 0.000 0.557 122 H N -0.258 118.848 119.070 0.059 0.000 2.539 122 H HA 0.165 4.720 4.556 -0.002 0.000 0.267 122 H C 1.997 177.357 175.328 0.053 0.000 0.982 122 H CA 0.710 56.795 56.048 0.062 0.000 1.146 122 H CB 0.398 30.219 29.762 0.098 0.000 1.382 122 H HN 0.865 nan 8.280 nan 0.000 0.577 123 G N 1.304 110.173 108.800 0.114 0.000 2.143 123 G HA2 -0.269 3.689 3.960 -0.003 0.000 0.249 123 G HA3 -0.269 3.689 3.960 -0.003 0.000 0.249 123 G C 1.046 175.946 174.900 -0.001 0.000 0.981 123 G CA 0.322 45.463 45.100 0.068 0.000 0.665 123 G HN 0.352 nan 8.290 nan 0.000 0.528 124 Q N -0.649 119.124 119.800 -0.044 0.000 2.319 124 Q HA 0.328 4.666 4.340 -0.003 0.000 0.209 124 Q C 2.024 177.724 176.000 -0.499 0.000 0.884 124 Q CA 1.117 56.726 55.803 -0.324 0.000 0.938 124 Q CB 0.604 29.066 28.738 -0.460 0.000 1.098 124 Q HN 1.608 nan 8.270 nan 0.000 0.517 125 G N 0.882 109.563 108.800 -0.198 0.000 2.162 125 G HA2 -0.317 3.642 3.960 -0.003 0.000 0.260 125 G HA3 -0.317 3.642 3.960 -0.003 0.000 0.260 125 G C 0.568 175.451 174.900 -0.028 0.000 0.976 125 G CA 0.513 45.557 45.100 -0.093 0.000 0.655 125 G HN 0.295 nan 8.290 nan 0.000 0.533 126 F N -0.260 119.744 119.950 0.090 0.000 2.075 126 F HA 0.083 4.608 4.527 -0.004 0.000 0.297 126 F C 2.570 178.381 175.800 0.018 0.000 1.113 126 F CA 1.801 59.806 58.000 0.009 0.000 1.218 126 F CB -0.878 38.065 39.000 -0.095 0.000 0.984 126 F HN 0.252 nan 8.300 nan 0.000 0.472 127 Y N 0.387 120.894 120.300 0.345 0.000 2.242 127 Y HA -0.189 4.360 4.550 -0.001 0.000 0.291 127 Y C 2.303 178.361 175.900 0.263 0.000 1.137 127 Y CA 1.282 59.563 58.100 0.301 0.000 1.181 127 Y CB -0.788 37.805 38.460 0.223 0.000 0.989 127 Y HN 0.024 nan 8.280 nan 0.000 0.527 128 D N -0.160 120.447 120.400 0.345 0.000 2.104 128 D HA -0.177 4.462 4.640 -0.003 0.000 0.194 128 D C 2.190 178.624 176.300 0.223 0.000 0.994 128 D CA 1.387 55.548 54.000 0.268 0.000 0.830 128 D CB -0.263 40.701 40.800 0.273 0.000 0.959 128 D HN 0.304 nan 8.370 nan 0.000 0.452 129 R N -0.770 119.856 120.500 0.210 0.000 2.073 129 R HA -0.047 4.292 4.340 -0.003 0.000 0.229 129 R C 2.246 178.655 176.300 0.183 0.000 1.120 129 R CA 0.535 56.737 56.100 0.171 0.000 0.967 129 R CB -0.331 30.063 30.300 0.156 0.000 0.862 129 R HN 0.129 nan 8.270 nan 0.000 0.436 130 F N 1.122 121.132 119.950 0.101 0.000 2.146 130 F HA -0.074 4.451 4.527 -0.003 0.000 0.298 130 F C 1.649 177.509 175.800 0.100 0.000 1.096 130 F CA 1.301 59.345 58.000 0.074 0.000 1.275 130 F CB -0.065 38.941 39.000 0.010 0.000 1.008 130 F HN -0.091 nan 8.300 nan 0.000 0.480 131 L N 0.085 121.387 121.223 0.132 0.000 2.362 131 L HA -0.156 4.183 4.340 -0.003 0.000 0.219 131 L C 2.162 179.008 176.870 -0.039 0.000 1.134 131 L CA 0.851 55.722 54.840 0.051 0.000 0.807 131 L CB -0.600 41.573 42.059 0.190 0.000 0.927 131 L HN 0.055 nan 8.230 nan 0.000 0.447 132 K N 0.637 121.024 120.400 -0.022 0.000 2.366 132 K HA -0.116 4.203 4.320 -0.003 0.000 0.198 132 K C 1.540 178.085 176.600 -0.092 0.000 1.044 132 K CA 0.949 57.219 56.287 -0.029 0.000 0.973 132 K CB 0.137 32.648 32.500 0.018 0.000 0.767 132 K HN 0.570 nan 8.250 nan 0.000 0.475 133 E N 0.940 121.022 120.200 -0.196 0.000 2.474 133 E HA 0.002 4.350 4.350 -0.003 0.000 0.194 133 E C 0.736 177.169 176.600 -0.279 0.000 1.041 133 E CA -0.030 56.235 56.400 -0.225 0.000 0.874 133 E CB 0.085 29.644 29.700 -0.235 0.000 0.914 133 E HN -0.009 nan 8.360 nan 0.000 0.498 134 V N -0.672 119.048 119.914 -0.323 0.000 2.713 134 V HA 0.524 4.642 4.120 -0.003 0.000 0.307 134 V C -0.250 175.779 176.094 -0.109 0.000 1.052 134 V CA -1.168 60.991 62.300 -0.235 0.000 0.967 134 V CB 1.773 33.452 31.823 -0.241 0.000 1.019 134 V HN 0.012 nan 8.190 nan 0.000 0.459 135 R N 2.733 123.191 120.500 -0.069 0.000 2.664 135 R HA 0.815 5.153 4.340 -0.003 0.000 0.281 135 R C -0.384 175.917 176.300 0.001 0.000 1.383 135 R CA 0.106 56.191 56.100 -0.024 0.000 1.563 135 R CB 0.609 30.898 30.300 -0.019 0.000 1.131 135 R HN 1.140 nan 8.270 nan 0.000 0.599 136 A N 0.269 123.099 122.820 0.017 0.000 2.606 136 A HA 0.785 5.103 4.320 -0.003 0.000 0.293 136 A C -0.743 176.883 177.584 0.070 0.000 1.082 136 A CA -0.606 51.451 52.037 0.033 0.000 0.685 136 A CB 1.449 20.449 19.000 0.001 0.000 1.284 136 A HN 0.489 nan 8.150 nan 0.000 0.408 137 A N 0.725 123.598 122.820 0.087 0.000 2.520 137 A HA 0.560 4.878 4.320 -0.003 0.000 0.235 137 A C 0.726 178.385 177.584 0.125 0.000 1.065 137 A CA 0.982 53.124 52.037 0.174 0.000 0.764 137 A CB -0.453 18.666 19.000 0.198 0.000 1.002 137 A HN 2.046 nan 8.150 nan 0.000 0.502 138 T N -1.473 113.237 114.554 0.260 0.000 2.916 138 T HA 0.664 5.012 4.350 -0.003 0.000 0.292 138 T C -0.729 174.126 174.700 0.259 0.000 1.055 138 T CA -0.637 61.583 62.100 0.199 0.000 1.009 138 T CB 1.504 70.459 68.868 0.145 0.000 1.118 138 T HN 1.632 nan 8.240 nan 0.000 0.497 139 V N 0.686 120.684 119.914 0.140 0.000 2.777 139 V HA 0.766 4.884 4.120 -0.003 0.000 0.306 139 V C 0.019 176.053 176.094 -0.101 0.000 1.112 139 V CA -0.218 62.097 62.300 0.026 0.000 0.917 139 V CB 1.661 33.515 31.823 0.051 0.000 1.018 139 V HN 1.417 nan 8.190 nan 0.000 0.426 140 G N 4.993 113.580 108.800 -0.357 0.000 2.338 140 G HA2 0.569 4.528 3.960 -0.003 0.000 0.298 140 G HA3 0.569 4.528 3.960 -0.003 0.000 0.298 140 G C -0.502 174.002 174.900 -0.661 0.000 1.140 140 G CA -0.035 44.574 45.100 -0.819 0.000 0.860 140 G HN 1.451 nan 8.290 nan 0.000 0.470 141 V N 0.873 120.587 119.914 -0.332 0.000 2.417 141 V HA 0.833 4.952 4.120 -0.003 0.000 0.291 141 V C -0.253 175.854 176.094 0.023 0.000 1.024 141 V CA -1.090 61.157 62.300 -0.088 0.000 0.861 141 V CB 1.040 32.918 31.823 0.092 0.000 0.985 141 V HN 0.798 nan 8.190 nan 0.000 0.436 142 V N 5.301 125.211 119.914 -0.007 0.000 3.098 142 V HA 0.612 4.730 4.120 -0.003 0.000 0.294 142 V C -2.768 173.287 176.094 -0.064 0.000 1.351 142 V CA -1.635 60.694 62.300 0.049 0.000 0.999 142 V CB 3.169 35.059 31.823 0.113 0.000 1.104 142 V HN 0.864 nan 8.190 nan 0.000 0.438 143 P HA 0.210 nan 4.420 nan 0.000 0.269 143 P C 0.405 177.600 177.300 -0.175 0.000 1.215 143 P CA 0.205 63.183 63.100 -0.203 0.000 0.780 143 P CB 0.441 31.909 31.700 -0.387 0.000 0.898 144 Q N 1.772 121.500 119.800 -0.120 0.000 2.152 144 Q HA -0.224 4.114 4.340 -0.003 0.000 0.206 144 Q C 1.876 177.828 176.000 -0.079 0.000 0.985 144 Q CA 1.980 57.733 55.803 -0.083 0.000 0.863 144 Q CB -0.564 28.138 28.738 -0.060 0.000 0.904 144 Q HN 0.552 nan 8.270 nan 0.000 0.422 145 A N 0.120 122.868 122.820 -0.121 0.000 2.172 145 A HA -0.079 4.239 4.320 -0.003 0.000 0.216 145 A C 1.454 178.996 177.584 -0.071 0.000 1.154 145 A CA 0.804 52.785 52.037 -0.092 0.000 0.701 145 A CB 0.113 19.032 19.000 -0.136 0.000 0.789 145 A HN 0.210 nan 8.150 nan 0.000 0.465 146 L N -0.380 120.719 121.223 -0.207 0.000 2.910 146 L HA 0.360 4.698 4.340 -0.003 0.000 0.252 146 L C -0.096 176.633 176.870 -0.234 0.000 1.195 146 L CA 0.420 55.053 54.840 -0.344 0.000 1.003 146 L CB -0.503 41.216 42.059 -0.567 0.000 1.328 146 L HN 0.292 nan 8.230 nan 0.000 0.540 147 L N 0.637 121.852 121.223 -0.013 0.000 2.283 147 L HA 0.289 4.627 4.340 -0.003 0.000 0.287 147 L C -0.207 176.850 176.870 0.312 0.000 1.073 147 L CA -0.075 54.816 54.840 0.084 0.000 0.822 147 L CB 0.608 42.697 42.059 0.048 0.000 1.186 147 L HN -0.090 nan 8.230 nan 0.000 0.436 148 F N 3.804 123.762 119.950 0.014 0.000 2.450 148 F HA 0.575 5.101 4.527 -0.002 0.000 0.328 148 F C -1.665 174.138 175.800 0.005 0.000 1.068 148 F CA -3.218 54.782 58.000 -0.001 0.000 1.007 148 F CB 0.415 39.414 39.000 -0.001 0.000 1.251 148 F HN 0.270 nan 8.300 nan 0.000 0.492 149 P HA 0.174 nan 4.420 nan 0.000 0.271 149 P C -1.141 176.213 177.300 0.089 0.000 1.233 149 P CA -0.448 62.691 63.100 0.065 0.000 0.789 149 P CB 0.217 31.909 31.700 -0.012 0.000 0.951 150 A N 2.075 124.926 122.820 0.052 0.000 2.600 150 A HA -0.059 4.259 4.320 -0.003 0.000 0.253 150 A C 0.347 177.943 177.584 0.020 0.000 0.997 150 A CA 0.450 52.508 52.037 0.035 0.000 0.820 150 A CB -1.214 17.782 19.000 -0.007 0.000 0.888 150 A HN 0.453 nan 8.150 nan 0.000 0.508 151 L N 3.981 125.220 121.223 0.025 0.000 2.453 151 L HA 0.270 4.609 4.340 -0.003 0.000 0.261 151 L C -1.768 175.053 176.870 -0.080 0.000 1.179 151 L CA -1.803 53.041 54.840 0.007 0.000 0.813 151 L CB 0.138 42.211 42.059 0.023 0.000 1.110 151 L HN 0.467 nan 8.230 nan 0.000 0.466 152 P HA 0.111 nan 4.420 nan 0.000 0.267 152 P C -0.969 176.209 177.300 -0.203 0.000 1.205 152 P CA -0.154 62.877 63.100 -0.116 0.000 0.765 152 P CB 0.504 32.160 31.700 -0.072 0.000 0.828 153 R N 2.909 123.250 120.500 -0.264 0.000 2.393 153 R HA 0.377 4.715 4.340 -0.003 0.000 0.310 153 R C -0.735 175.315 176.300 -0.416 0.000 0.968 153 R CA -0.202 55.662 56.100 -0.394 0.000 0.867 153 R CB 0.547 30.597 30.300 -0.416 0.000 1.124 153 R HN 0.384 nan 8.270 nan 0.000 0.450 154 D N 5.062 125.109 120.400 -0.590 0.000 2.433 154 D HA 0.239 4.877 4.640 -0.003 0.000 0.236 154 D C -1.847 173.991 176.300 -0.770 0.000 1.026 154 D CA -1.591 51.862 54.000 -0.912 0.000 0.884 154 D CB 1.996 41.687 40.800 -1.847 0.000 1.384 154 D HN 0.289 nan 8.370 nan 0.000 0.477 155 P HA -0.088 nan 4.420 nan 0.000 0.219 155 P C 1.107 178.394 177.300 -0.021 0.000 1.146 155 P CA 1.045 64.048 63.100 -0.162 0.000 0.808 155 P CB -0.049 31.672 31.700 0.034 0.000 0.779 156 W N -1.132 120.191 121.300 0.038 0.000 3.256 156 W HA 0.255 4.914 4.660 -0.001 0.000 0.269 156 W C -0.551 176.018 176.519 0.083 0.000 1.310 156 W CA -0.470 56.905 57.345 0.050 0.000 1.673 156 W CB -1.071 28.408 29.460 0.031 0.000 1.115 156 W HN -0.252 nan 8.180 nan 0.000 0.686 157 D N 1.570 121.901 120.400 -0.115 0.000 2.350 157 D HA 0.231 4.869 4.640 -0.003 0.000 0.249 157 D C -0.325 176.105 176.300 0.217 0.000 1.119 157 D CA -0.033 54.008 54.000 0.069 0.000 0.886 157 D CB 2.424 43.230 40.800 0.010 0.000 1.195 157 D HN -0.175 nan 8.370 nan 0.000 0.437 158 V N 4.466 124.492 119.914 0.186 0.000 2.483 158 V HA 0.342 4.460 4.120 -0.003 0.000 0.297 158 V C -2.117 173.935 176.094 -0.070 0.000 1.027 158 V CA -1.430 60.925 62.300 0.092 0.000 0.855 158 V CB 1.955 33.847 31.823 0.114 0.000 0.995 158 V HN 0.465 nan 8.190 nan 0.000 0.424 159 P HA 0.388 nan 4.420 nan 0.000 0.281 159 P C -0.287 176.896 177.300 -0.195 0.000 1.249 159 P CA -0.247 62.526 63.100 -0.544 0.000 0.810 159 P CB 1.760 32.837 31.700 -1.038 0.000 1.008 160 V N -0.851 119.000 119.914 -0.105 0.000 3.133 160 V HA 0.249 4.367 4.120 -0.003 0.000 0.305 160 V C 0.955 176.975 176.094 -0.123 0.000 1.084 160 V CA 0.061 62.331 62.300 -0.050 0.000 1.089 160 V CB 0.259 32.067 31.823 -0.026 0.000 1.073 160 V HN 0.665 nan 8.190 nan 0.000 0.477 161 D N -0.812 119.522 120.400 -0.111 0.000 2.431 161 D HA 0.182 4.820 4.640 -0.003 0.000 0.213 161 D C 0.156 176.066 176.300 -0.651 0.000 1.130 161 D CA 0.101 53.929 54.000 -0.287 0.000 0.834 161 D CB -0.364 40.295 40.800 -0.236 0.000 0.985 161 D HN 0.848 nan 8.370 nan 0.000 0.504 162 H N -1.163 117.819 119.070 -0.147 0.000 3.016 162 H HA 0.646 5.200 4.556 -0.003 0.000 0.362 162 H C -1.024 174.110 175.328 -0.325 0.000 1.233 162 H CA -0.699 55.186 56.048 -0.271 0.000 1.124 162 H CB 1.876 31.361 29.762 -0.463 0.000 1.850 162 H HN -0.172 nan 8.280 nan 0.000 0.549 163 L N 1.016 122.098 121.223 -0.235 0.000 2.381 163 L HA 0.845 5.184 4.340 -0.003 0.000 0.268 163 L C -0.634 176.071 176.870 -0.275 0.000 0.997 163 L CA -1.013 53.645 54.840 -0.303 0.000 0.818 163 L CB 2.024 43.918 42.059 -0.275 0.000 1.310 163 L HN 0.746 nan 8.230 nan 0.000 0.416 164 A N 1.287 123.957 122.820 -0.250 0.000 2.343 164 A HA 0.824 5.142 4.320 -0.003 0.000 0.308 164 A C -0.313 177.198 177.584 -0.122 0.000 1.092 164 A CA -0.371 51.564 52.037 -0.170 0.000 0.751 164 A CB 1.483 20.415 19.000 -0.113 0.000 1.203 164 A HN 0.695 nan 8.150 nan 0.000 0.452 165 T N -1.197 113.300 114.554 -0.095 0.000 2.773 165 T HA 0.486 4.834 4.350 -0.003 0.000 0.278 165 T C 0.832 175.507 174.700 -0.042 0.000 1.011 165 T CA 0.127 62.186 62.100 -0.068 0.000 1.014 165 T CB 1.106 69.928 68.868 -0.076 0.000 1.293 165 T HN 0.657 nan 8.240 nan 0.000 0.554 166 E N 0.227 120.406 120.200 -0.034 0.000 2.401 166 E HA -0.073 4.276 4.350 -0.003 0.000 0.199 166 E C 1.701 178.289 176.600 -0.021 0.000 1.023 166 E CA 1.243 57.632 56.400 -0.020 0.000 0.859 166 E CB -0.576 29.113 29.700 -0.018 0.000 0.780 166 E HN 0.718 nan 8.360 nan 0.000 0.523 167 A N 1.095 123.895 122.820 -0.032 0.000 2.169 167 A HA 0.429 4.747 4.320 -0.003 0.000 0.212 167 A C 1.179 178.744 177.584 -0.033 0.000 1.153 167 A CA 0.859 52.878 52.037 -0.030 0.000 0.756 167 A CB -0.096 18.883 19.000 -0.035 0.000 0.813 167 A HN 0.563 nan 8.150 nan 0.000 0.471 168 G N -2.190 106.586 108.800 -0.041 0.000 2.331 168 G HA2 0.174 4.133 3.960 -0.003 0.000 0.479 168 G HA3 0.174 4.133 3.960 -0.003 0.000 0.479 168 G C -0.797 174.044 174.900 -0.098 0.000 1.262 168 G CA -0.446 44.626 45.100 -0.047 0.000 1.029 168 G HN 0.713 nan 8.290 nan 0.000 0.487 169 V N 1.445 121.274 119.914 -0.141 0.000 2.539 169 V HA 0.690 4.809 4.120 -0.003 0.000 0.292 169 V C 0.380 176.317 176.094 -0.262 0.000 1.045 169 V CA 0.375 62.503 62.300 -0.287 0.000 0.945 169 V CB 1.244 32.751 31.823 -0.528 0.000 0.993 169 V HN 1.083 nan 8.190 nan 0.000 0.464 170 E N 3.010 123.053 120.200 -0.263 0.000 2.383 170 E HA 0.787 5.136 4.350 -0.003 0.000 0.275 170 E C -0.823 175.680 176.600 -0.162 0.000 0.918 170 E CA -1.026 55.270 56.400 -0.173 0.000 0.764 170 E CB 2.243 31.869 29.700 -0.123 0.000 1.252 170 E HN 0.709 nan 8.360 nan 0.000 0.449 171 A N 1.758 124.513 122.820 -0.108 0.000 2.386 171 A HA 0.408 4.726 4.320 -0.003 0.000 0.248 171 A C -0.052 177.434 177.584 -0.163 0.000 1.082 171 A CA -0.571 51.380 52.037 -0.144 0.000 0.789 171 A CB 0.672 19.619 19.000 -0.088 0.000 1.025 171 A HN 0.389 nan 8.150 nan 0.000 0.490 172 V N 3.501 123.282 119.914 -0.222 0.000 2.432 172 V HA 0.121 4.239 4.120 -0.003 0.000 0.275 172 V C 0.511 176.531 176.094 -0.124 0.000 1.043 172 V CA -0.633 61.574 62.300 -0.155 0.000 0.925 172 V CB 1.008 32.728 31.823 -0.172 0.000 0.985 172 V HN 0.899 nan 8.190 nan 0.000 0.466 173 K N 4.042 124.398 120.400 -0.073 0.000 2.530 173 K HA -0.004 4.314 4.320 -0.003 0.000 0.280 173 K C 0.493 177.068 176.600 -0.042 0.000 1.004 173 K CA 0.068 56.327 56.287 -0.047 0.000 1.071 173 K CB 0.561 33.047 32.500 -0.024 0.000 0.876 173 K HN 0.611 nan 8.250 nan 0.000 0.487 174 R N 3.997 124.476 120.500 -0.035 0.000 2.522 174 R HA 0.046 4.384 4.340 -0.003 0.000 0.284 174 R C -1.738 174.559 176.300 -0.006 0.000 1.032 174 R CA -1.013 55.072 56.100 -0.025 0.000 1.049 174 R CB 0.095 30.386 30.300 -0.016 0.000 0.956 174 R HN 0.369 nan 8.270 nan 0.000 0.422 175 P HA 0.000 nan 4.420 nan 0.000 0.216 175 P CA 0.000 63.116 63.100 0.026 0.000 0.800 175 P CB 0.000 31.729 31.700 0.047 0.000 0.726