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 2pwz_1_A DATA FIRST_RESID 1 DATA SEQUENCE MKVAVLGAAG GIGQALALLL KTQLPSGSEL SLYDIAPVTP GVAVDLSHIP DATA SEQUENCE TAVKIKGFSG EDATPALEGA DVVLISAGVA RKPGMDRSDL FNVNAGIVKN DATA SEQUENCE LVQQVAKTCP KACIGIITNP VNTTVAIAAE VLKKAGVYDK NKLFGVTTLD DATA SEQUENCE IIRSNTFVAE LKGKQPGEVE VPVIGGHSGV TILPLLSQVP GVSFTEQEVA DATA SEQUENCE DLTKRIQNAG TEVVEAKAGG GSATLSMGQA AARFGLSLVR ALQGEQGVVE DATA SEQUENCE CAYVEGDGQY ARFFSQPLLL GKNGVEERKS IGTLSAFEQN ALEGMLDTLK DATA SEQUENCE KDIALGEEFV NK 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.303 176.300 0.004 0.000 1.140 1 M CA 0.000 55.299 55.300 -0.002 0.000 0.988 1 M CB 0.000 32.593 32.600 -0.012 0.000 1.302 2 K N 2.532 122.937 120.400 0.008 0.000 2.244 2 K HA 0.854 5.174 4.320 -0.000 0.000 0.260 2 K C -1.857 174.754 176.600 0.017 0.000 0.951 2 K CA -0.612 55.685 56.287 0.017 0.000 0.826 2 K CB 1.379 33.891 32.500 0.020 0.000 1.108 2 K HN 0.556 nan 8.250 nan 0.000 0.433 3 V N 2.880 122.809 119.914 0.025 0.000 2.448 3 V HA 0.607 4.727 4.120 -0.000 0.000 0.295 3 V C -0.508 175.615 176.094 0.047 0.000 1.025 3 V CA -0.961 61.356 62.300 0.028 0.000 0.859 3 V CB 1.362 33.196 31.823 0.018 0.000 0.988 3 V HN 0.923 nan 8.190 nan 0.000 0.431 4 A N 4.470 127.321 122.820 0.051 0.000 2.304 4 A HA 0.844 5.164 4.320 -0.000 0.000 0.323 4 A C -0.738 176.894 177.584 0.081 0.000 1.195 4 A CA -0.538 51.541 52.037 0.070 0.000 0.826 4 A CB 1.415 20.443 19.000 0.046 0.000 1.184 4 A HN 0.683 nan 8.150 nan 0.000 0.496 5 V N 4.024 123.999 119.914 0.102 0.000 2.357 5 V HA 0.339 4.459 4.120 -0.000 0.000 0.284 5 V C -0.354 175.823 176.094 0.138 0.000 1.018 5 V CA -0.224 62.136 62.300 0.099 0.000 0.841 5 V CB 1.071 32.940 31.823 0.076 0.000 0.991 5 V HN 0.730 nan 8.190 nan 0.000 0.437 6 L N 4.732 126.038 121.223 0.138 0.000 2.276 6 L HA 0.741 5.081 4.340 -0.000 0.000 0.286 6 L C 0.972 177.917 176.870 0.124 0.000 1.024 6 L CA -0.196 54.766 54.840 0.204 0.000 0.826 6 L CB 1.182 43.360 42.059 0.198 0.000 1.211 6 L HN 0.924 nan 8.230 nan 0.000 0.422 7 G N 2.063 110.911 108.800 0.080 0.000 2.151 7 G HA2 -0.174 3.786 3.960 -0.000 0.000 0.156 7 G HA3 -0.174 3.786 3.960 -0.000 0.000 0.156 7 G C 0.705 175.605 174.900 0.000 0.000 1.017 7 G CA 0.001 45.111 45.100 0.017 0.000 0.686 7 G HN 0.759 nan 8.290 nan 0.000 0.503 8 A N -0.398 122.422 122.820 0.001 0.000 2.172 8 A HA 0.542 4.862 4.320 -0.000 0.000 0.216 8 A C 2.379 179.949 177.584 -0.022 0.000 1.154 8 A CA 2.035 54.073 52.037 0.003 0.000 0.701 8 A CB -0.187 18.828 19.000 0.025 0.000 0.789 8 A HN 1.736 nan 8.150 nan 0.000 0.465 9 A N -0.698 122.096 122.820 -0.044 0.000 2.220 9 A HA 0.503 4.823 4.320 -0.000 0.000 0.211 9 A C 1.407 178.970 177.584 -0.035 0.000 1.176 9 A CA 0.653 52.661 52.037 -0.047 0.000 0.834 9 A CB -0.498 18.462 19.000 -0.067 0.000 0.868 9 A HN 0.619 nan 8.150 nan 0.000 0.488 10 G N -1.547 107.236 108.800 -0.029 0.000 2.616 10 G HA2 0.393 4.353 3.960 -0.000 0.000 0.268 10 G HA3 0.393 4.353 3.960 -0.000 0.000 0.268 10 G C 1.120 176.011 174.900 -0.015 0.000 1.213 10 G CA 0.045 45.133 45.100 -0.021 0.000 0.926 10 G HN 0.387 nan 8.290 nan 0.000 0.523 11 G N -0.431 108.362 108.800 -0.012 0.000 2.476 11 G HA2 -0.229 3.731 3.960 -0.000 0.000 0.218 11 G HA3 -0.229 3.731 3.960 -0.000 0.000 0.218 11 G C 1.673 176.571 174.900 -0.004 0.000 1.164 11 G CA 1.126 46.221 45.100 -0.008 0.000 0.768 11 G HN 0.518 nan 8.290 nan 0.000 0.560 12 I N 1.188 121.757 120.570 -0.002 0.000 2.179 12 I HA -0.078 4.092 4.170 -0.000 0.000 0.242 12 I C 3.143 179.264 176.117 0.006 0.000 1.088 12 I CA 1.047 62.350 61.300 0.004 0.000 1.357 12 I CB -0.678 37.325 38.000 0.006 0.000 1.051 12 I HN 0.248 nan 8.210 nan 0.000 0.409 13 G N 0.192 108.995 108.800 0.005 0.000 2.446 13 G HA2 -0.257 3.703 3.960 -0.000 0.000 0.217 13 G HA3 -0.257 3.703 3.960 -0.000 0.000 0.217 13 G C 1.576 176.479 174.900 0.005 0.000 1.168 13 G CA 0.529 45.634 45.100 0.009 0.000 0.771 13 G HN 0.424 nan 8.290 nan 0.000 0.551 14 Q N 0.183 119.981 119.800 -0.004 0.000 2.119 14 Q HA 0.008 4.348 4.340 -0.000 0.000 0.201 14 Q C 3.019 179.017 176.000 -0.003 0.000 0.972 14 Q CA 1.102 56.900 55.803 -0.007 0.000 0.847 14 Q CB -0.248 28.482 28.738 -0.014 0.000 0.903 14 Q HN 0.494 nan 8.270 nan 0.000 0.433 15 A N 1.181 124.000 122.820 -0.000 0.000 1.873 15 A HA -0.176 4.144 4.320 -0.000 0.000 0.215 15 A C 2.080 179.667 177.584 0.006 0.000 1.186 15 A CA 1.122 53.160 52.037 0.002 0.000 0.616 15 A CB -0.678 18.324 19.000 0.003 0.000 0.823 15 A HN 0.325 nan 8.150 nan 0.000 0.442 16 L N 0.031 121.260 121.223 0.010 0.000 1.990 16 L HA -0.155 4.185 4.340 -0.000 0.000 0.213 16 L C 2.679 179.558 176.870 0.015 0.000 1.072 16 L CA 2.534 57.383 54.840 0.016 0.000 0.755 16 L CB -1.014 41.059 42.059 0.024 0.000 0.889 16 L HN 0.361 nan 8.230 nan 0.000 0.432 17 A N -0.807 122.021 122.820 0.013 0.000 1.902 17 A HA -0.204 4.116 4.320 -0.000 0.000 0.217 17 A C 2.260 179.847 177.584 0.006 0.000 1.181 17 A CA 1.885 53.930 52.037 0.013 0.000 0.623 17 A CB -1.091 17.915 19.000 0.010 0.000 0.818 17 A HN 0.530 nan 8.150 nan 0.000 0.443 18 L N -0.221 121.003 121.223 0.002 0.000 2.042 18 L HA -0.125 4.215 4.340 -0.000 0.000 0.210 18 L C 2.216 179.088 176.870 0.003 0.000 1.076 18 L CA 1.754 56.594 54.840 -0.000 0.000 0.749 18 L CB -0.455 41.603 42.059 -0.002 0.000 0.893 18 L HN 0.403 nan 8.230 nan 0.000 0.432 19 L N -1.689 119.537 121.223 0.004 0.000 2.109 19 L HA -0.170 4.170 4.340 -0.000 0.000 0.207 19 L C 2.372 179.244 176.870 0.003 0.000 1.086 19 L CA 0.415 55.257 54.840 0.004 0.000 0.760 19 L CB -0.529 41.533 42.059 0.005 0.000 0.910 19 L HN 0.282 nan 8.230 nan 0.000 0.437 20 L N -0.146 121.081 121.223 0.006 0.000 2.093 20 L HA -0.154 4.186 4.340 -0.000 0.000 0.208 20 L C 2.533 179.406 176.870 0.005 0.000 1.085 20 L CA 1.538 56.381 54.840 0.005 0.000 0.755 20 L CB -1.000 41.065 42.059 0.010 0.000 0.904 20 L HN 0.125 nan 8.230 nan 0.000 0.435 21 K N -0.207 120.197 120.400 0.007 0.000 2.074 21 K HA -0.164 4.156 4.320 -0.000 0.000 0.209 21 K C 1.988 178.592 176.600 0.006 0.000 1.048 21 K CA 2.057 58.348 56.287 0.007 0.000 0.926 21 K CB -0.361 32.142 32.500 0.006 0.000 0.713 21 K HN 0.568 nan 8.250 nan 0.000 0.444 22 T N -2.188 112.369 114.554 0.005 0.000 3.009 22 T HA 0.042 4.392 4.350 -0.000 0.000 0.258 22 T C 1.805 176.505 174.700 0.001 0.000 1.063 22 T CA 0.453 62.555 62.100 0.004 0.000 1.139 22 T CB 0.087 68.957 68.868 0.004 0.000 0.890 22 T HN 0.240 nan 8.240 nan 0.000 0.471 23 Q N 0.178 119.977 119.800 -0.001 0.000 2.396 23 Q HA 0.381 4.721 4.340 -0.000 0.000 0.209 23 Q C 0.341 176.335 176.000 -0.010 0.000 0.906 23 Q CA -0.232 55.567 55.803 -0.006 0.000 0.927 23 Q CB 0.160 28.894 28.738 -0.007 0.000 1.069 23 Q HN 0.466 nan 8.270 nan 0.000 0.523 24 L N 3.204 124.422 121.223 -0.008 0.000 2.506 24 L HA 0.039 4.379 4.340 -0.000 0.000 0.281 24 L C -1.940 174.924 176.870 -0.010 0.000 1.228 24 L CA -1.520 53.313 54.840 -0.011 0.000 0.850 24 L CB -0.175 41.880 42.059 -0.006 0.000 1.110 24 L HN -0.048 nan 8.230 nan 0.000 0.496 25 P HA -0.019 nan 4.420 nan 0.000 0.266 25 P C -0.604 176.694 177.300 -0.005 0.000 1.193 25 P CA -0.065 63.029 63.100 -0.010 0.000 0.770 25 P CB 0.336 32.028 31.700 -0.013 0.000 0.836 26 S N 1.425 117.123 115.700 -0.003 0.000 2.552 26 S HA 0.312 4.782 4.470 -0.000 0.000 0.289 26 S C 1.565 176.166 174.600 0.001 0.000 1.304 26 S CA 1.056 59.256 58.200 0.000 0.000 1.063 26 S CB -0.413 62.787 63.200 0.000 0.000 0.848 26 S HN 0.921 nan 8.310 nan 0.000 0.499 27 G N 2.550 111.352 108.800 0.004 0.000 2.194 27 G HA2 -0.251 3.709 3.960 -0.000 0.000 0.236 27 G HA3 -0.251 3.709 3.960 -0.000 0.000 0.236 27 G C 0.231 175.135 174.900 0.007 0.000 0.987 27 G CA 0.051 45.154 45.100 0.006 0.000 0.635 27 G HN 0.723 nan 8.290 nan 0.000 0.520 28 S N 0.123 115.827 115.700 0.006 0.000 2.593 28 S HA 0.513 4.983 4.470 -0.000 0.000 0.269 28 S C 0.171 174.781 174.600 0.016 0.000 1.334 28 S CA 0.065 58.270 58.200 0.008 0.000 1.015 28 S CB 1.895 65.097 63.200 0.003 0.000 0.912 28 S HN 0.498 nan 8.310 nan 0.000 0.541 29 E N 0.043 120.255 120.200 0.021 0.000 2.227 29 E HA 0.590 4.940 4.350 -0.000 0.000 0.268 29 E C -1.715 174.909 176.600 0.040 0.000 0.907 29 E CA -0.717 55.703 56.400 0.034 0.000 0.786 29 E CB 1.248 30.971 29.700 0.038 0.000 1.191 29 E HN 0.280 nan 8.360 nan 0.000 0.411 30 L N 2.968 124.223 121.223 0.053 0.000 2.439 30 L HA 0.426 4.766 4.340 -0.000 0.000 0.270 30 L C -1.261 175.669 176.870 0.099 0.000 0.972 30 L CA -0.310 54.566 54.840 0.061 0.000 0.836 30 L CB 1.687 43.772 42.059 0.043 0.000 1.255 30 L HN 0.525 nan 8.230 nan 0.000 0.404 31 S N 5.204 120.981 115.700 0.128 0.000 2.501 31 S HA 0.877 5.347 4.470 -0.000 0.000 0.301 31 S C -0.715 174.011 174.600 0.209 0.000 1.096 31 S CA -0.821 57.513 58.200 0.224 0.000 1.063 31 S CB 1.493 64.844 63.200 0.252 0.000 1.042 31 S HN 0.566 nan 8.310 nan 0.000 0.494 32 L N 2.881 124.261 121.223 0.261 0.000 2.346 32 L HA 0.607 4.947 4.340 -0.000 0.000 0.276 32 L C -1.229 175.842 176.870 0.336 0.000 1.006 32 L CA -0.924 54.040 54.840 0.207 0.000 0.817 32 L CB 1.623 43.737 42.059 0.092 0.000 1.272 32 L HN 0.873 nan 8.230 nan 0.000 0.421 33 Y N 2.659 123.045 120.300 0.143 0.000 2.442 33 Y HA 0.619 5.169 4.550 -0.000 0.000 0.344 33 Y C -1.417 174.529 175.900 0.076 0.000 0.976 33 Y CA -0.583 57.599 58.100 0.137 0.000 1.040 33 Y CB 1.907 40.427 38.460 0.101 0.000 1.228 33 Y HN 0.582 nan 8.280 nan 0.000 0.451 34 D N 4.797 124.627 120.400 -0.951 0.000 2.769 34 D HA 0.068 4.708 4.640 -0.000 0.000 0.219 34 D C 0.123 175.940 176.300 -0.805 0.000 1.245 34 D CA -0.406 53.135 54.000 -0.765 0.000 0.801 34 D CB 2.224 42.851 40.800 -0.289 0.000 1.598 34 D HN 0.715 nan 8.370 nan 0.000 0.485 35 I N 2.561 122.822 120.570 -0.516 0.000 2.315 35 I HA -0.062 4.108 4.170 -0.000 0.000 0.251 35 I C 0.925 176.952 176.117 -0.150 0.000 1.125 35 I CA 1.337 62.500 61.300 -0.229 0.000 1.392 35 I CB -0.274 37.685 38.000 -0.069 0.000 1.065 35 I HN 0.478 nan 8.210 nan 0.000 0.424 36 A N 1.670 124.401 122.820 -0.149 0.000 2.524 36 A HA 0.237 4.557 4.320 -0.000 0.000 0.250 36 A C -1.321 176.211 177.584 -0.087 0.000 1.078 36 A CA -0.689 51.292 52.037 -0.094 0.000 0.761 36 A CB -0.578 18.373 19.000 -0.082 0.000 1.012 36 A HN 0.315 nan 8.150 nan 0.000 0.500 37 P HA -0.120 nan 4.420 nan 0.000 0.228 37 P C 1.385 178.657 177.300 -0.048 0.000 1.151 37 P CA 0.802 63.877 63.100 -0.043 0.000 0.770 37 P CB 0.040 31.724 31.700 -0.026 0.000 0.786 38 V N 0.392 120.275 119.914 -0.053 0.000 2.594 38 V HA -0.213 3.907 4.120 -0.000 0.000 0.253 38 V C 2.074 178.129 176.094 -0.065 0.000 1.069 38 V CA 2.622 64.890 62.300 -0.054 0.000 1.082 38 V CB -1.518 30.276 31.823 -0.049 0.000 0.680 38 V HN 0.161 nan 8.190 nan 0.000 0.469 39 T N 0.927 115.435 114.554 -0.075 0.000 2.665 39 T HA -0.136 4.214 4.350 -0.000 0.000 0.268 39 T C -0.087 174.560 174.700 -0.088 0.000 1.035 39 T CA 2.091 64.143 62.100 -0.080 0.000 1.151 39 T CB -1.424 67.385 68.868 -0.099 0.000 0.862 39 T HN 0.506 nan 8.240 nan 0.000 0.438 40 P HA -0.042 nan 4.420 nan 0.000 0.216 40 P C 1.680 178.900 177.300 -0.134 0.000 1.150 40 P CA 1.199 64.207 63.100 -0.153 0.000 0.837 40 P CB -0.463 31.152 31.700 -0.141 0.000 0.786 41 G N -0.782 107.956 108.800 -0.103 0.000 2.464 41 G HA2 -0.137 3.823 3.960 -0.000 0.000 0.217 41 G HA3 -0.137 3.823 3.960 -0.000 0.000 0.217 41 G C 1.565 176.401 174.900 -0.106 0.000 1.138 41 G CA 0.232 45.273 45.100 -0.100 0.000 0.793 41 G HN 0.134 nan 8.290 nan 0.000 0.539 42 V N 1.649 121.510 119.914 -0.089 0.000 2.332 42 V HA -0.186 3.934 4.120 -0.000 0.000 0.248 42 V C 3.308 179.348 176.094 -0.089 0.000 1.055 42 V CA 2.102 64.354 62.300 -0.079 0.000 1.038 42 V CB -0.843 30.945 31.823 -0.058 0.000 0.651 42 V HN 0.455 nan 8.190 nan 0.000 0.450 43 A N -0.223 122.541 122.820 -0.094 0.000 1.877 43 A HA -0.160 4.160 4.320 -0.000 0.000 0.216 43 A C 2.399 179.905 177.584 -0.129 0.000 1.186 43 A CA 2.098 54.077 52.037 -0.097 0.000 0.620 43 A CB -0.765 18.168 19.000 -0.111 0.000 0.822 43 A HN 0.325 nan 8.150 nan 0.000 0.443 44 V N 0.858 120.677 119.914 -0.158 0.000 2.287 44 V HA -0.288 3.832 4.120 -0.000 0.000 0.248 44 V C 2.439 178.286 176.094 -0.412 0.000 1.053 44 V CA 2.379 64.548 62.300 -0.218 0.000 1.027 44 V CB -0.871 30.850 31.823 -0.170 0.000 0.646 44 V HN 0.675 nan 8.190 nan 0.000 0.447 45 D N 0.435 120.644 120.400 -0.319 0.000 2.177 45 D HA -0.228 4.412 4.640 -0.000 0.000 0.189 45 D C 2.035 178.196 176.300 -0.232 0.000 1.002 45 D CA 2.015 55.838 54.000 -0.294 0.000 0.845 45 D CB -0.329 40.381 40.800 -0.149 0.000 0.960 45 D HN 0.389 nan 8.370 nan 0.000 0.447 46 L N 0.557 121.700 121.223 -0.134 0.000 2.131 46 L HA -0.168 4.172 4.340 -0.000 0.000 0.210 46 L C 2.641 179.488 176.870 -0.039 0.000 1.092 46 L CA 1.328 56.128 54.840 -0.066 0.000 0.759 46 L CB -0.522 41.512 42.059 -0.042 0.000 0.903 46 L HN 0.140 nan 8.230 nan 0.000 0.435 47 S N -1.710 113.951 115.700 -0.066 0.000 2.469 47 S HA -0.223 4.247 4.470 -0.000 0.000 0.238 47 S C 1.543 176.228 174.600 0.142 0.000 0.998 47 S CA 0.921 59.133 58.200 0.019 0.000 0.957 47 S CB -0.774 62.436 63.200 0.016 0.000 0.764 47 S HN 0.581 nan 8.310 nan 0.000 0.514 48 H N 0.166 119.229 119.070 -0.012 0.000 2.547 48 H HA 0.335 4.891 4.556 0.000 0.000 0.266 48 H C -0.077 175.246 175.328 -0.007 0.000 0.988 48 H CA -0.242 55.800 56.048 -0.010 0.000 1.147 48 H CB 0.015 29.771 29.762 -0.010 0.000 1.365 48 H HN 0.427 nan 8.280 nan 0.000 0.589 49 I N 4.028 124.661 120.570 0.105 0.000 2.396 49 I HA 0.062 4.232 4.170 -0.000 0.000 0.289 49 I C -1.804 174.338 176.117 0.041 0.000 1.056 49 I CA -1.977 59.356 61.300 0.055 0.000 1.365 49 I CB 1.099 39.118 38.000 0.032 0.000 1.407 49 I HN -0.081 nan 8.210 nan 0.000 0.509 50 P HA 0.060 nan 4.420 nan 0.000 0.230 50 P C -0.385 176.924 177.300 0.014 0.000 1.791 50 P CA -0.098 63.013 63.100 0.019 0.000 1.020 50 P CB -0.618 31.089 31.700 0.011 0.000 1.977 51 T N -2.700 111.864 114.554 0.016 0.000 2.912 51 T HA 0.624 4.974 4.350 -0.000 0.000 0.288 51 T C 0.503 175.210 174.700 0.012 0.000 1.030 51 T CA -1.023 61.084 62.100 0.012 0.000 1.020 51 T CB 1.773 70.647 68.868 0.010 0.000 1.056 51 T HN 0.054 nan 8.240 nan 0.000 0.480 52 A N 1.771 124.596 122.820 0.009 0.000 3.029 52 A HA 0.547 4.867 4.320 -0.000 0.000 0.251 52 A C 0.022 177.613 177.584 0.011 0.000 1.749 52 A CA -0.476 51.567 52.037 0.009 0.000 1.386 52 A CB -1.153 17.851 19.000 0.007 0.000 1.043 52 A HN 0.761 nan 8.150 nan 0.000 0.638 53 V N 1.690 121.612 119.914 0.014 0.000 2.462 53 V HA 0.187 4.307 4.120 -0.000 0.000 0.288 53 V C -0.768 175.338 176.094 0.020 0.000 1.020 53 V CA -0.992 61.317 62.300 0.015 0.000 0.857 53 V CB 1.526 33.357 31.823 0.013 0.000 1.013 53 V HN 0.635 nan 8.190 nan 0.000 0.431 54 K N 4.759 125.173 120.400 0.024 0.000 2.368 54 K HA 0.601 4.921 4.320 -0.000 0.000 0.282 54 K C -0.507 176.113 176.600 0.033 0.000 1.035 54 K CA 0.147 56.450 56.287 0.028 0.000 0.973 54 K CB 1.214 33.733 32.500 0.032 0.000 0.957 54 K HN 0.678 nan 8.250 nan 0.000 0.474 55 I N 0.979 121.565 120.570 0.026 0.000 2.582 55 I HA 0.406 4.576 4.170 -0.000 0.000 0.292 55 I C -1.429 174.688 176.117 -0.000 0.000 1.066 55 I CA -0.792 60.522 61.300 0.024 0.000 1.053 55 I CB 1.552 39.557 38.000 0.009 0.000 1.241 55 I HN 0.569 nan 8.210 nan 0.000 0.421 56 K N 4.495 124.900 120.400 0.008 0.000 2.502 56 K HA 0.714 5.034 4.320 -0.000 0.000 0.257 56 K C -1.111 175.365 176.600 -0.208 0.000 0.938 56 K CA -0.679 55.531 56.287 -0.128 0.000 0.819 56 K CB 2.192 34.621 32.500 -0.118 0.000 1.333 56 K HN 0.754 nan 8.250 nan 0.000 0.434 57 G N 2.259 110.790 108.800 -0.449 0.000 2.420 57 G HA2 0.741 4.701 3.960 -0.000 0.000 0.331 57 G HA3 0.741 4.701 3.960 -0.000 0.000 0.331 57 G C -1.490 173.022 174.900 -0.647 0.000 1.168 57 G CA -0.508 44.398 45.100 -0.323 0.000 0.936 57 G HN 0.359 nan 8.290 nan 0.000 0.479 58 F N -0.072 119.915 119.950 0.062 0.000 2.601 58 F HA 0.728 5.255 4.527 -0.000 0.000 0.309 58 F C 0.427 176.271 175.800 0.073 0.000 1.089 58 F CA -0.651 57.416 58.000 0.112 0.000 0.940 58 F CB 2.718 41.840 39.000 0.204 0.000 1.273 58 F HN 0.628 nan 8.300 nan 0.000 0.450 59 S N 0.226 116.079 115.700 0.256 0.000 3.132 59 S HA 0.882 5.352 4.470 -0.000 0.000 0.322 59 S C -0.096 174.630 174.600 0.210 0.000 1.124 59 S CA 0.081 58.325 58.200 0.074 0.000 0.906 59 S CB 1.076 64.265 63.200 -0.019 0.000 1.349 59 S HN 1.775 nan 8.310 nan 0.000 0.686 60 G N 1.034 109.904 108.800 0.116 0.000 2.698 60 G HA2 -0.181 3.779 3.960 -0.000 0.000 0.233 60 G HA3 -0.181 3.779 3.960 -0.000 0.000 0.233 60 G C 0.054 175.095 174.900 0.235 0.000 1.352 60 G CA 0.628 45.817 45.100 0.148 0.000 0.879 60 G HN 0.724 nan 8.290 nan 0.000 0.567 61 E N -0.355 119.955 120.200 0.183 0.000 2.340 61 E HA 0.080 4.430 4.350 -0.000 0.000 0.194 61 E C 0.242 176.920 176.600 0.130 0.000 0.996 61 E CA 0.373 56.877 56.400 0.173 0.000 0.869 61 E CB 0.265 30.019 29.700 0.090 0.000 0.835 61 E HN 0.362 nan 8.360 nan 0.000 0.493 62 D N -0.116 120.332 120.400 0.080 0.000 2.396 62 D HA 0.187 4.827 4.640 -0.000 0.000 0.225 62 D C 0.165 176.325 176.300 -0.233 0.000 1.121 62 D CA -0.189 53.776 54.000 -0.059 0.000 0.853 62 D CB 1.321 42.106 40.800 -0.026 0.000 1.043 62 D HN 0.021 nan 8.370 nan 0.000 0.500 63 A N 3.034 125.521 122.820 -0.556 0.000 2.238 63 A HA -0.020 4.300 4.320 -0.000 0.000 0.208 63 A C 1.988 179.283 177.584 -0.483 0.000 1.177 63 A CA 0.577 52.061 52.037 -0.921 0.000 0.804 63 A CB -0.282 18.002 19.000 -1.194 0.000 0.823 63 A HN 0.595 nan 8.150 nan 0.000 0.482 64 T N 1.862 116.224 114.554 -0.319 0.000 2.620 64 T HA -0.155 4.195 4.350 -0.000 0.000 0.267 64 T C -0.162 174.359 174.700 -0.298 0.000 1.044 64 T CA 2.127 64.082 62.100 -0.242 0.000 1.161 64 T CB -1.201 67.574 68.868 -0.155 0.000 0.862 64 T HN 0.532 nan 8.240 nan 0.000 0.438 65 P HA 0.095 nan 4.420 nan 0.000 0.221 65 P C 1.315 178.073 177.300 -0.904 0.000 1.150 65 P CA 1.188 63.950 63.100 -0.564 0.000 0.800 65 P CB -0.184 31.186 31.700 -0.551 0.000 0.787 66 A N -0.058 122.174 122.820 -0.981 0.000 1.969 66 A HA -0.067 4.253 4.320 -0.000 0.000 0.218 66 A C 2.288 179.727 177.584 -0.241 0.000 1.169 66 A CA 1.101 52.800 52.037 -0.562 0.000 0.635 66 A CB -1.373 17.519 19.000 -0.181 0.000 0.810 66 A HN 0.157 nan 8.150 nan 0.000 0.445 67 L N -0.591 120.487 121.223 -0.242 0.000 2.375 67 L HA 0.054 4.394 4.340 -0.000 0.000 0.215 67 L C 0.334 177.142 176.870 -0.102 0.000 1.108 67 L CA -0.071 54.685 54.840 -0.141 0.000 0.830 67 L CB -0.189 41.781 42.059 -0.149 0.000 0.959 67 L HN 0.356 nan 8.230 nan 0.000 0.457 68 E N 0.760 120.885 120.200 -0.124 0.000 2.493 68 E HA 0.084 4.434 4.350 -0.000 0.000 0.255 68 E C 1.020 177.593 176.600 -0.046 0.000 0.999 68 E CA 0.636 56.988 56.400 -0.080 0.000 0.934 68 E CB 0.280 29.929 29.700 -0.086 0.000 0.940 68 E HN 0.362 nan 8.360 nan 0.000 0.473 69 G N 2.615 111.398 108.800 -0.028 0.000 2.162 69 G HA2 -0.354 3.606 3.960 -0.000 0.000 0.260 69 G HA3 -0.354 3.606 3.960 -0.000 0.000 0.260 69 G C 0.417 175.314 174.900 -0.005 0.000 0.976 69 G CA 0.027 45.120 45.100 -0.012 0.000 0.655 69 G HN 0.789 nan 8.290 nan 0.000 0.533 70 A N 0.026 122.840 122.820 -0.010 0.000 2.520 70 A HA 0.519 4.839 4.320 -0.000 0.000 0.245 70 A C 1.142 178.733 177.584 0.010 0.000 1.072 70 A CA 0.906 52.945 52.037 0.002 0.000 0.761 70 A CB 0.295 19.295 19.000 -0.000 0.000 1.004 70 A HN 0.276 nan 8.150 nan 0.000 0.499 71 D N 0.884 121.292 120.400 0.014 0.000 2.324 71 D HA 0.125 4.765 4.640 -0.000 0.000 0.212 71 D C -0.088 176.227 176.300 0.026 0.000 0.984 71 D CA 1.111 55.120 54.000 0.016 0.000 0.885 71 D CB 0.503 41.307 40.800 0.007 0.000 0.996 71 D HN 0.285 nan 8.370 nan 0.000 0.505 72 V N 1.610 121.539 119.914 0.024 0.000 2.588 72 V HA 0.344 4.464 4.120 -0.000 0.000 0.304 72 V C -0.292 175.831 176.094 0.047 0.000 1.042 72 V CA -0.777 61.543 62.300 0.033 0.000 0.877 72 V CB 2.796 34.616 31.823 -0.004 0.000 0.996 72 V HN -0.239 nan 8.190 nan 0.000 0.425 73 V N 5.932 125.890 119.914 0.075 0.000 2.444 73 V HA 0.522 4.642 4.120 -0.000 0.000 0.294 73 V C -0.491 175.663 176.094 0.100 0.000 1.022 73 V CA -0.461 61.885 62.300 0.077 0.000 0.850 73 V CB 1.762 33.626 31.823 0.069 0.000 0.992 73 V HN 0.648 nan 8.190 nan 0.000 0.426 74 L N 6.123 127.400 121.223 0.090 0.000 2.298 74 L HA 0.603 4.943 4.340 -0.000 0.000 0.284 74 L C -0.661 176.259 176.870 0.083 0.000 1.013 74 L CA -0.349 54.549 54.840 0.096 0.000 0.824 74 L CB 1.788 43.901 42.059 0.089 0.000 1.221 74 L HN 0.518 nan 8.230 nan 0.000 0.418 75 I N 2.754 123.370 120.570 0.076 0.000 2.337 75 I HA 0.123 4.293 4.170 -0.000 0.000 0.285 75 I C 0.836 176.978 176.117 0.041 0.000 1.041 75 I CA 0.132 61.469 61.300 0.062 0.000 1.199 75 I CB 1.360 39.394 38.000 0.055 0.000 1.370 75 I HN 0.668 nan 8.210 nan 0.000 0.470 76 S N 3.434 119.158 115.700 0.040 0.000 2.559 76 S HA 0.351 4.821 4.470 -0.000 0.000 0.226 76 S C 0.947 175.555 174.600 0.013 0.000 1.000 76 S CA -0.417 57.797 58.200 0.022 0.000 0.948 76 S CB 0.337 63.551 63.200 0.023 0.000 0.870 76 S HN 0.570 nan 8.310 nan 0.000 0.497 77 A N 1.185 124.017 122.820 0.020 0.000 2.583 77 A HA 0.541 4.861 4.320 -0.000 0.000 0.231 77 A C 1.083 178.660 177.584 -0.012 0.000 1.065 77 A CA 0.666 52.709 52.037 0.009 0.000 0.760 77 A CB -0.900 18.118 19.000 0.030 0.000 1.001 77 A HN 1.803 nan 8.150 nan 0.000 0.509 78 G N -1.444 107.344 108.800 -0.020 0.000 2.392 78 G HA2 0.488 4.448 3.960 -0.000 0.000 0.677 78 G HA3 0.488 4.448 3.960 -0.000 0.000 0.677 78 G C -0.734 174.149 174.900 -0.028 0.000 1.334 78 G CA -0.159 44.920 45.100 -0.034 0.000 0.961 78 G HN 2.261 nan 8.290 nan 0.000 0.616 79 V N -2.271 117.624 119.914 -0.031 0.000 2.555 79 V HA 0.877 4.997 4.120 -0.000 0.000 0.302 79 V C 0.986 177.068 176.094 -0.019 0.000 1.038 79 V CA 0.344 62.631 62.300 -0.022 0.000 0.887 79 V CB 1.114 32.925 31.823 -0.020 0.000 0.991 79 V HN 2.422 nan 8.190 nan 0.000 0.434 80 A N 3.859 126.671 122.820 -0.014 0.000 2.132 80 A HA 0.455 4.775 4.320 -0.000 0.000 0.213 80 A C 0.911 178.490 177.584 -0.008 0.000 1.154 80 A CA 0.307 52.337 52.037 -0.012 0.000 0.753 80 A CB 0.033 19.026 19.000 -0.012 0.000 0.826 80 A HN 0.897 nan 8.150 nan 0.000 0.469 81 R N -1.467 119.029 120.500 -0.008 0.000 2.664 81 R HA 0.582 4.922 4.340 -0.000 0.000 0.260 81 R C -1.452 174.845 176.300 -0.005 0.000 1.062 81 R CA -0.670 55.427 56.100 -0.005 0.000 0.902 81 R CB 1.444 31.741 30.300 -0.005 0.000 1.258 81 R HN 0.105 nan 8.270 nan 0.000 0.465 82 K N 1.817 122.215 120.400 -0.002 0.000 2.572 82 K HA 0.331 4.651 4.320 -0.000 0.000 0.263 82 K C -2.910 173.690 176.600 0.001 0.000 0.932 82 K CA -1.776 54.510 56.287 -0.002 0.000 0.838 82 K CB 2.661 35.160 32.500 -0.002 0.000 1.366 82 K HN 0.305 nan 8.250 nan 0.000 0.425 83 P HA 0.086 nan 4.420 nan 0.000 0.267 83 P C 0.491 177.793 177.300 0.003 0.000 1.205 83 P CA 0.776 63.877 63.100 0.001 0.000 0.765 83 P CB 0.636 32.336 31.700 0.000 0.000 0.828 84 G N 2.055 110.857 108.800 0.004 0.000 2.189 84 G HA2 -0.291 3.669 3.960 -0.000 0.000 0.267 84 G HA3 -0.291 3.669 3.960 -0.000 0.000 0.267 84 G C 0.157 175.063 174.900 0.009 0.000 0.975 84 G CA -0.072 45.032 45.100 0.006 0.000 0.644 84 G HN 0.486 nan 8.290 nan 0.000 0.537 85 M N 1.899 121.505 119.600 0.010 0.000 2.209 85 M HA 0.402 4.882 4.480 -0.000 0.000 0.355 85 M C 0.175 176.484 176.300 0.015 0.000 1.171 85 M CA -0.618 54.691 55.300 0.015 0.000 1.069 85 M CB 1.134 33.743 32.600 0.014 0.000 1.622 85 M HN 0.416 nan 8.290 nan 0.000 0.459 86 D N 3.584 123.997 120.400 0.021 0.000 2.478 86 D HA 0.251 4.891 4.640 -0.000 0.000 0.263 86 D C 1.003 177.321 176.300 0.030 0.000 1.153 86 D CA -0.605 53.406 54.000 0.019 0.000 1.038 86 D CB 0.520 41.329 40.800 0.016 0.000 1.120 86 D HN 0.501 nan 8.370 nan 0.000 0.564 87 R N 0.182 120.697 120.500 0.024 0.000 2.103 87 R HA -0.176 4.164 4.340 -0.000 0.000 0.242 87 R C 1.802 178.145 176.300 0.072 0.000 1.142 87 R CA 1.759 57.879 56.100 0.033 0.000 0.960 87 R CB -1.870 28.435 30.300 0.008 0.000 0.858 87 R HN 0.453 nan 8.270 nan 0.000 0.439 88 S N 1.041 116.777 115.700 0.061 0.000 2.382 88 S HA -0.123 4.347 4.470 -0.000 0.000 0.228 88 S C 1.269 175.959 174.600 0.151 0.000 1.027 88 S CA 1.437 59.696 58.200 0.098 0.000 0.991 88 S CB -0.184 63.048 63.200 0.053 0.000 0.823 88 S HN 0.351 nan 8.310 nan 0.000 0.469 89 D N 1.199 121.656 120.400 0.095 0.000 2.097 89 D HA -0.010 4.630 4.640 -0.000 0.000 0.197 89 D C 1.986 178.327 176.300 0.068 0.000 0.984 89 D CA 0.874 54.921 54.000 0.079 0.000 0.826 89 D CB -0.438 40.390 40.800 0.048 0.000 0.973 89 D HN 0.377 nan 8.370 nan 0.000 0.460 90 L N -0.061 121.200 121.223 0.062 0.000 2.083 90 L HA -0.134 4.206 4.340 -0.000 0.000 0.209 90 L C 2.397 179.279 176.870 0.021 0.000 1.083 90 L CA 0.710 55.569 54.840 0.032 0.000 0.752 90 L CB -0.413 41.665 42.059 0.031 0.000 0.899 90 L HN -0.018 nan 8.230 nan 0.000 0.433 91 F N 1.330 121.250 119.950 -0.050 0.000 2.069 91 F HA -0.256 4.271 4.527 0.000 0.000 0.298 91 F C 2.474 178.203 175.800 -0.118 0.000 1.113 91 F CA 1.747 59.695 58.000 -0.088 0.000 1.214 91 F CB -0.314 38.641 39.000 -0.075 0.000 0.978 91 F HN 0.097 nan 8.300 nan 0.000 0.474 92 N N 0.738 119.378 118.700 -0.100 0.000 2.104 92 N HA -0.181 4.559 4.740 -0.000 0.000 0.190 92 N C 2.056 177.462 175.510 -0.175 0.000 1.024 92 N CA 1.840 54.816 53.050 -0.123 0.000 0.853 92 N CB -0.771 37.807 38.487 0.152 0.000 1.008 92 N HN 0.281 nan 8.380 nan 0.000 0.424 93 V N 2.317 122.163 119.914 -0.113 0.000 2.233 93 V HA -0.233 3.887 4.120 -0.000 0.000 0.247 93 V C 1.970 177.956 176.094 -0.179 0.000 1.050 93 V CA 1.611 63.854 62.300 -0.096 0.000 1.010 93 V CB -0.599 31.193 31.823 -0.051 0.000 0.637 93 V HN 0.295 nan 8.190 nan 0.000 0.444 94 N N 0.513 119.064 118.700 -0.248 0.000 2.120 94 N HA -0.114 4.626 4.740 -0.000 0.000 0.188 94 N C 1.845 177.113 175.510 -0.404 0.000 1.024 94 N CA 1.704 54.594 53.050 -0.266 0.000 0.852 94 N CB -0.605 37.751 38.487 -0.219 0.000 1.003 94 N HN 0.509 nan 8.380 nan 0.000 0.424 95 A N 0.546 122.904 122.820 -0.769 0.000 1.930 95 A HA 0.031 4.351 4.320 -0.000 0.000 0.217 95 A C 2.379 179.574 177.584 -0.648 0.000 1.175 95 A CA 1.819 53.212 52.037 -1.074 0.000 0.627 95 A CB -1.104 16.536 19.000 -2.267 0.000 0.815 95 A HN 0.355 nan 8.150 nan 0.000 0.443 96 G N 0.085 108.698 108.800 -0.311 0.000 2.404 96 G HA2 -0.170 3.790 3.960 -0.000 0.000 0.215 96 G HA3 -0.170 3.790 3.960 -0.000 0.000 0.215 96 G C 1.533 176.444 174.900 0.017 0.000 1.174 96 G CA 1.066 46.222 45.100 0.094 0.000 0.780 96 G HN 0.459 nan 8.290 nan 0.000 0.537 97 I N 0.385 120.924 120.570 -0.053 0.000 2.091 97 I HA -0.215 3.955 4.170 -0.000 0.000 0.239 97 I C 2.837 178.943 176.117 -0.018 0.000 1.061 97 I CA 0.879 62.165 61.300 -0.024 0.000 1.317 97 I CB -0.396 37.581 38.000 -0.039 0.000 1.031 97 I HN 0.038 nan 8.210 nan 0.000 0.401 98 V N 0.942 120.815 119.914 -0.068 0.000 2.287 98 V HA -0.350 3.770 4.120 -0.000 0.000 0.248 98 V C 2.526 178.614 176.094 -0.010 0.000 1.053 98 V CA 2.210 64.480 62.300 -0.050 0.000 1.027 98 V CB -0.804 30.957 31.823 -0.103 0.000 0.646 98 V HN 0.442 nan 8.190 nan 0.000 0.447 99 K N 0.568 120.975 120.400 0.011 0.000 2.032 99 K HA -0.286 4.034 4.320 -0.000 0.000 0.209 99 K C 2.147 178.779 176.600 0.053 0.000 1.048 99 K CA 2.244 58.576 56.287 0.076 0.000 0.927 99 K CB -0.436 32.190 32.500 0.210 0.000 0.712 99 K HN 0.631 nan 8.250 nan 0.000 0.441 100 N N 0.488 119.218 118.700 0.050 0.000 2.043 100 N HA -0.189 4.551 4.740 -0.000 0.000 0.193 100 N C 2.028 177.550 175.510 0.019 0.000 1.037 100 N CA 1.402 54.473 53.050 0.036 0.000 0.851 100 N CB -0.102 38.411 38.487 0.044 0.000 1.027 100 N HN 0.199 nan 8.380 nan 0.000 0.422 101 L N 0.750 121.987 121.223 0.025 0.000 2.093 101 L HA -0.097 4.243 4.340 -0.000 0.000 0.208 101 L C 2.528 179.400 176.870 0.002 0.000 1.085 101 L CA 0.595 55.444 54.840 0.014 0.000 0.755 101 L CB -0.323 41.764 42.059 0.047 0.000 0.904 101 L HN 0.071 nan 8.230 nan 0.000 0.435 102 V N -0.485 119.438 119.914 0.015 0.000 2.358 102 V HA -0.289 3.831 4.120 -0.000 0.000 0.246 102 V C 2.445 178.548 176.094 0.015 0.000 1.047 102 V CA 1.526 63.839 62.300 0.021 0.000 1.035 102 V CB -0.502 31.337 31.823 0.028 0.000 0.658 102 V HN 0.461 nan 8.190 nan 0.000 0.452 103 Q N -0.372 119.435 119.800 0.011 0.000 2.045 103 Q HA -0.304 4.036 4.340 -0.000 0.000 0.206 103 Q C 2.433 178.426 176.000 -0.013 0.000 0.991 103 Q CA 2.263 58.069 55.803 0.004 0.000 0.851 103 Q CB -0.252 28.488 28.738 0.004 0.000 0.911 103 Q HN 0.681 nan 8.270 nan 0.000 0.418 104 Q N -0.372 119.409 119.800 -0.031 0.000 2.096 104 Q HA -0.167 4.173 4.340 -0.000 0.000 0.204 104 Q C 2.260 178.225 176.000 -0.058 0.000 0.982 104 Q CA 1.599 57.363 55.803 -0.064 0.000 0.850 104 Q CB -0.159 28.510 28.738 -0.115 0.000 0.901 104 Q HN 0.263 nan 8.270 nan 0.000 0.422 105 V N 1.175 121.067 119.914 -0.036 0.000 2.287 105 V HA -0.294 3.826 4.120 -0.000 0.000 0.248 105 V C 2.340 178.434 176.094 0.000 0.000 1.053 105 V CA 1.893 64.183 62.300 -0.015 0.000 1.027 105 V CB -1.005 30.826 31.823 0.014 0.000 0.646 105 V HN 0.403 nan 8.190 nan 0.000 0.447 106 A N -0.256 122.570 122.820 0.011 0.000 1.972 106 A HA -0.270 4.050 4.320 -0.000 0.000 0.219 106 A C 2.341 179.928 177.584 0.007 0.000 1.169 106 A CA 2.197 54.247 52.037 0.021 0.000 0.635 106 A CB -0.448 18.569 19.000 0.029 0.000 0.810 106 A HN 0.586 nan 8.150 nan 0.000 0.446 107 K N -1.297 119.098 120.400 -0.009 0.000 2.062 107 K HA -0.079 4.241 4.320 -0.000 0.000 0.205 107 K C 1.634 178.220 176.600 -0.023 0.000 1.051 107 K CA 1.827 58.104 56.287 -0.017 0.000 0.941 107 K CB -0.117 32.367 32.500 -0.027 0.000 0.719 107 K HN 0.399 nan 8.250 nan 0.000 0.440 108 T N -0.604 113.930 114.554 -0.034 0.000 3.042 108 T HA 0.037 4.387 4.350 -0.000 0.000 0.245 108 T C 0.748 175.429 174.700 -0.030 0.000 1.029 108 T CA 0.597 62.671 62.100 -0.043 0.000 1.120 108 T CB 0.290 69.114 68.868 -0.073 0.000 0.917 108 T HN 0.526 nan 8.240 nan 0.000 0.467 109 C N 1.687 120.975 119.300 -0.020 0.000 3.359 109 C HA 0.484 4.944 4.460 -0.000 0.000 0.194 109 C C -1.918 173.079 174.990 0.012 0.000 1.659 109 C CA -1.836 57.178 59.018 -0.007 0.000 1.338 109 C CB 0.042 27.776 27.740 -0.010 0.000 2.109 109 C HN 0.179 nan 8.230 nan 0.000 0.518 110 P HA -0.080 nan 4.420 nan 0.000 0.228 110 P C 0.997 178.318 177.300 0.034 0.000 1.151 110 P CA 1.423 64.541 63.100 0.030 0.000 0.770 110 P CB 0.104 31.820 31.700 0.027 0.000 0.786 111 K N -0.681 119.735 120.400 0.026 0.000 2.374 111 K HA 0.296 4.616 4.320 -0.000 0.000 0.196 111 K C 0.916 177.538 176.600 0.038 0.000 1.023 111 K CA -0.284 56.018 56.287 0.025 0.000 1.103 111 K CB 0.414 32.923 32.500 0.015 0.000 0.848 111 K HN 0.042 nan 8.250 nan 0.000 0.528 112 A N 1.119 123.967 122.820 0.046 0.000 2.445 112 A HA 0.104 4.424 4.320 -0.000 0.000 0.242 112 A C 0.233 177.879 177.584 0.103 0.000 1.075 112 A CA -0.381 51.693 52.037 0.062 0.000 0.777 112 A CB 0.152 19.185 19.000 0.055 0.000 1.013 112 A HN 0.324 nan 8.150 nan 0.000 0.493 113 C N 1.672 121.050 119.300 0.131 0.000 2.637 113 C HA 0.380 4.840 4.460 -0.000 0.000 0.418 113 C C 0.421 175.556 174.990 0.242 0.000 1.319 113 C CA 0.187 59.352 59.018 0.245 0.000 1.949 113 C CB -1.452 26.436 27.740 0.248 0.000 2.639 113 C HN 0.580 nan 8.230 nan 0.000 0.594 114 I N 3.048 123.824 120.570 0.344 0.000 2.410 114 I HA 0.435 4.605 4.170 -0.000 0.000 0.286 114 I C 0.666 177.017 176.117 0.389 0.000 1.009 114 I CA 0.187 61.655 61.300 0.279 0.000 1.111 114 I CB 1.217 39.340 38.000 0.204 0.000 1.262 114 I HN 0.794 nan 8.210 nan 0.000 0.443 115 G N 7.544 116.522 108.800 0.296 0.000 2.415 115 G HA2 0.525 4.485 3.960 -0.000 0.000 0.317 115 G HA3 0.525 4.485 3.960 -0.000 0.000 0.317 115 G C -0.309 174.675 174.900 0.139 0.000 1.152 115 G CA -0.385 44.881 45.100 0.277 0.000 0.956 115 G HN 0.375 nan 8.290 nan 0.000 0.458 116 I N 4.191 124.821 120.570 0.100 0.000 2.308 116 I HA 0.185 4.355 4.170 -0.000 0.000 0.293 116 I C 0.861 176.963 176.117 -0.025 0.000 1.078 116 I CA -0.172 61.150 61.300 0.035 0.000 1.292 116 I CB 0.878 38.895 38.000 0.029 0.000 1.423 116 I HN 0.469 nan 8.210 nan 0.000 0.493 117 I N 3.499 124.061 120.570 -0.015 0.000 2.927 117 I HA -0.027 4.143 4.170 -0.000 0.000 0.268 117 I C 0.992 177.100 176.117 -0.014 0.000 1.153 117 I CA 0.453 61.735 61.300 -0.030 0.000 1.459 117 I CB 0.032 38.029 38.000 -0.006 0.000 1.149 117 I HN 0.461 nan 8.210 nan 0.000 0.443 118 T N 3.253 117.798 114.554 -0.015 0.000 2.905 118 T HA -0.021 4.329 4.350 -0.000 0.000 0.299 118 T C 0.237 174.920 174.700 -0.028 0.000 1.024 118 T CA 0.197 62.282 62.100 -0.025 0.000 1.151 118 T CB -0.074 68.768 68.868 -0.043 0.000 0.987 118 T HN 0.131 nan 8.240 nan 0.000 0.535 119 N N 3.583 122.271 118.700 -0.020 0.000 2.495 119 N HA 0.335 5.075 4.740 -0.000 0.000 0.280 119 N C -2.464 173.038 175.510 -0.014 0.000 1.168 119 N CA -1.773 51.270 53.050 -0.012 0.000 0.978 119 N CB 1.128 39.608 38.487 -0.012 0.000 1.191 119 N HN 0.358 nan 8.380 nan 0.000 0.497 120 P HA 0.099 nan 4.420 nan 0.000 0.281 120 P C 0.964 178.240 177.300 -0.040 0.000 1.286 120 P CA -0.209 62.890 63.100 -0.002 0.000 0.772 120 P CB 0.842 32.554 31.700 0.020 0.000 0.862 121 V N 3.434 123.312 119.914 -0.060 0.000 2.370 121 V HA -0.307 3.813 4.120 -0.000 0.000 0.252 121 V C 2.164 178.068 176.094 -0.317 0.000 1.068 121 V CA 2.030 64.240 62.300 -0.150 0.000 1.061 121 V CB -1.097 30.638 31.823 -0.146 0.000 0.656 121 V HN 0.514 nan 8.190 nan 0.000 0.455 122 N N -0.180 118.291 118.700 -0.383 0.000 2.149 122 N HA -0.139 4.601 4.740 -0.000 0.000 0.188 122 N C 1.838 177.310 175.510 -0.064 0.000 1.019 122 N CA 2.027 54.845 53.050 -0.388 0.000 0.857 122 N CB -0.439 37.929 38.487 -0.200 0.000 0.997 122 N HN 0.505 nan 8.380 nan 0.000 0.426 123 T N -0.664 113.864 114.554 -0.043 0.000 2.983 123 T HA -0.015 4.335 4.350 -0.000 0.000 0.250 123 T C 2.005 176.691 174.700 -0.024 0.000 1.037 123 T CA 1.379 63.491 62.100 0.021 0.000 1.142 123 T CB -0.263 68.679 68.868 0.124 0.000 0.876 123 T HN 0.477 nan 8.240 nan 0.000 0.455 124 T N 1.222 115.745 114.554 -0.051 0.000 2.951 124 T HA -0.034 4.316 4.350 -0.000 0.000 0.268 124 T C 2.119 176.761 174.700 -0.096 0.000 1.073 124 T CA 1.085 63.129 62.100 -0.093 0.000 1.134 124 T CB -0.752 68.055 68.868 -0.101 0.000 0.884 124 T HN 0.289 nan 8.240 nan 0.000 0.479 125 V N 0.707 120.559 119.914 -0.103 0.000 2.719 125 V HA 0.302 4.422 4.120 -0.000 0.000 0.252 125 V C 2.721 178.583 176.094 -0.387 0.000 1.065 125 V CA 1.159 63.371 62.300 -0.147 0.000 1.086 125 V CB -1.271 30.546 31.823 -0.010 0.000 0.700 125 V HN 0.536 nan 8.190 nan 0.000 0.467 126 A N 0.707 123.234 122.820 -0.489 0.000 1.930 126 A HA -0.023 4.297 4.320 -0.000 0.000 0.217 126 A C 2.151 179.645 177.584 -0.151 0.000 1.175 126 A CA 1.968 53.731 52.037 -0.457 0.000 0.627 126 A CB -0.628 18.212 19.000 -0.267 0.000 0.815 126 A HN 0.595 nan 8.150 nan 0.000 0.443 127 I N -0.097 120.423 120.570 -0.084 0.000 2.127 127 I HA -0.344 3.826 4.170 -0.000 0.000 0.241 127 I C 3.031 179.131 176.117 -0.029 0.000 1.075 127 I CA 1.259 62.552 61.300 -0.011 0.000 1.334 127 I CB -0.468 37.515 38.000 -0.027 0.000 1.040 127 I HN 0.368 nan 8.210 nan 0.000 0.405 128 A N 0.738 123.526 122.820 -0.053 0.000 1.917 128 A HA -0.269 4.051 4.320 -0.000 0.000 0.219 128 A C 2.521 180.069 177.584 -0.059 0.000 1.182 128 A CA 2.314 54.335 52.037 -0.027 0.000 0.633 128 A CB -0.979 18.023 19.000 0.003 0.000 0.819 128 A HN 0.493 nan 8.150 nan 0.000 0.448 129 A N -0.891 121.848 122.820 -0.135 0.000 1.902 129 A HA -0.125 4.195 4.320 -0.000 0.000 0.217 129 A C 1.973 179.335 177.584 -0.369 0.000 1.181 129 A CA 1.730 53.532 52.037 -0.393 0.000 0.623 129 A CB -0.397 18.436 19.000 -0.277 0.000 0.818 129 A HN 0.443 nan 8.150 nan 0.000 0.443 130 E N -0.087 120.016 120.200 -0.160 0.000 2.072 130 E HA -0.096 4.254 4.350 -0.000 0.000 0.191 130 E C 2.242 178.809 176.600 -0.054 0.000 0.985 130 E CA 1.184 57.533 56.400 -0.086 0.000 0.801 130 E CB -0.694 28.999 29.700 -0.012 0.000 0.750 130 E HN 0.360 nan 8.360 nan 0.000 0.452 131 V N 1.384 121.279 119.914 -0.031 0.000 2.287 131 V HA -0.260 3.860 4.120 -0.000 0.000 0.248 131 V C 2.512 178.605 176.094 -0.002 0.000 1.053 131 V CA 1.580 63.878 62.300 -0.004 0.000 1.027 131 V CB -0.517 31.315 31.823 0.015 0.000 0.646 131 V HN 0.180 nan 8.190 nan 0.000 0.447 132 L N -0.917 120.301 121.223 -0.009 0.000 2.156 132 L HA -0.124 4.216 4.340 -0.000 0.000 0.208 132 L C 2.520 179.435 176.870 0.075 0.000 1.095 132 L CA 1.443 56.318 54.840 0.059 0.000 0.770 132 L CB -0.558 41.599 42.059 0.164 0.000 0.914 132 L HN 0.231 nan 8.230 nan 0.000 0.439 133 K N 0.247 120.647 120.400 -0.000 0.000 2.002 133 K HA -0.183 4.137 4.320 -0.000 0.000 0.209 133 K C 2.149 178.767 176.600 0.030 0.000 1.048 133 K CA 1.353 57.659 56.287 0.031 0.000 0.930 133 K CB -0.078 32.397 32.500 -0.042 0.000 0.714 133 K HN 0.190 nan 8.250 nan 0.000 0.438 134 K N 0.114 120.519 120.400 0.008 0.000 2.160 134 K HA -0.169 4.151 4.320 -0.000 0.000 0.206 134 K C 1.939 178.550 176.600 0.018 0.000 1.047 134 K CA 1.411 57.705 56.287 0.011 0.000 0.930 134 K CB -0.105 32.397 32.500 0.004 0.000 0.720 134 K HN 0.158 nan 8.250 nan 0.000 0.450 135 A N 0.019 122.855 122.820 0.026 0.000 2.169 135 A HA 0.140 4.460 4.320 -0.000 0.000 0.212 135 A C 1.397 179.002 177.584 0.034 0.000 1.153 135 A CA 0.991 53.045 52.037 0.027 0.000 0.756 135 A CB -0.131 18.887 19.000 0.030 0.000 0.813 135 A HN 0.421 nan 8.150 nan 0.000 0.471 136 G N -1.339 107.490 108.800 0.047 0.000 2.137 136 G HA2 -0.177 3.783 3.960 -0.000 0.000 0.237 136 G HA3 -0.177 3.783 3.960 -0.000 0.000 0.237 136 G C 0.654 175.591 174.900 0.062 0.000 1.002 136 G CA 0.789 45.919 45.100 0.051 0.000 0.702 136 G HN 1.680 nan 8.290 nan 0.000 0.515 137 V N -3.582 116.384 119.914 0.087 0.000 3.252 137 V HA 0.526 4.646 4.120 -0.000 0.000 0.320 137 V C 0.718 176.891 176.094 0.132 0.000 1.459 137 V CA -0.591 61.759 62.300 0.083 0.000 1.095 137 V CB -0.325 31.535 31.823 0.062 0.000 0.997 137 V HN 0.637 nan 8.190 nan 0.000 0.469 138 Y N 2.741 123.050 120.300 0.015 0.000 2.650 138 Y HA 0.367 4.917 4.550 0.000 0.000 0.331 138 Y C 0.040 175.943 175.900 0.005 0.000 1.165 138 Y CA -0.224 57.886 58.100 0.017 0.000 1.473 138 Y CB 0.310 38.785 38.460 0.025 0.000 1.224 138 Y HN 0.423 nan 8.280 nan 0.000 0.533 139 D N 6.318 126.499 120.400 -0.365 0.000 2.440 139 D HA 0.116 4.756 4.640 -0.000 0.000 0.239 139 D C 0.745 176.601 176.300 -0.739 0.000 1.084 139 D CA -0.379 53.346 54.000 -0.458 0.000 0.843 139 D CB 1.176 41.862 40.800 -0.190 0.000 1.097 139 D HN 0.766 nan 8.370 nan 0.000 0.531 140 K N 3.238 123.097 120.400 -0.902 0.000 2.211 140 K HA -0.122 4.198 4.320 -0.000 0.000 0.204 140 K C 0.569 176.942 176.600 -0.379 0.000 1.047 140 K CA 0.953 56.823 56.287 -0.695 0.000 0.935 140 K CB 0.228 32.453 32.500 -0.459 0.000 0.728 140 K HN 0.226 nan 8.250 nan 0.000 0.452 141 N N 0.761 119.275 118.700 -0.310 0.000 2.461 141 N HA -0.015 4.725 4.740 -0.000 0.000 0.188 141 N C 0.332 175.667 175.510 -0.293 0.000 1.134 141 N CA 0.648 53.553 53.050 -0.242 0.000 0.878 141 N CB 0.528 38.940 38.487 -0.125 0.000 0.972 141 N HN 0.260 nan 8.380 nan 0.000 0.456 142 K N -0.295 119.922 120.400 -0.304 0.000 2.477 142 K HA 0.189 4.509 4.320 -0.000 0.000 0.208 142 K C -0.510 176.021 176.600 -0.114 0.000 1.117 142 K CA -0.236 55.978 56.287 -0.121 0.000 1.039 142 K CB 1.033 33.538 32.500 0.009 0.000 0.937 142 K HN -0.060 nan 8.250 nan 0.000 0.570 143 L N 1.231 122.277 121.223 -0.295 0.000 2.305 143 L HA 0.504 4.844 4.340 -0.000 0.000 0.284 143 L C -1.471 175.258 176.870 -0.235 0.000 1.013 143 L CA -0.415 54.396 54.840 -0.048 0.000 0.819 143 L CB 0.511 42.695 42.059 0.208 0.000 1.227 143 L HN -0.152 nan 8.230 nan 0.000 0.417 144 F N 2.789 122.851 119.950 0.186 0.000 2.556 144 F HA 0.690 5.217 4.527 0.000 0.000 0.314 144 F C 0.785 176.612 175.800 0.045 0.000 1.106 144 F CA -0.941 57.144 58.000 0.142 0.000 0.911 144 F CB 1.903 41.024 39.000 0.203 0.000 1.190 144 F HN 0.567 nan 8.300 nan 0.000 0.448 145 G N 1.516 110.455 108.800 0.231 0.000 2.333 145 G HA2 0.471 4.431 3.960 -0.000 0.000 0.290 145 G HA3 0.471 4.431 3.960 -0.000 0.000 0.290 145 G C -0.834 173.943 174.900 -0.205 0.000 1.150 145 G CA -0.518 44.619 45.100 0.062 0.000 0.895 145 G HN 0.500 nan 8.290 nan 0.000 0.444 146 V N 3.280 122.976 119.914 -0.363 0.000 2.397 146 V HA 0.139 4.259 4.120 -0.000 0.000 0.262 146 V C 1.437 177.155 176.094 -0.628 0.000 1.047 146 V CA 0.653 62.596 62.300 -0.596 0.000 1.003 146 V CB 0.391 31.943 31.823 -0.451 0.000 1.037 146 V HN 0.958 nan 8.190 nan 0.000 0.480 147 T N -0.775 113.425 114.554 -0.590 0.000 3.054 147 T HA -0.042 4.308 4.350 -0.000 0.000 0.255 147 T C 1.577 176.116 174.700 -0.269 0.000 1.035 147 T CA 0.415 62.142 62.100 -0.620 0.000 0.941 147 T CB 0.056 68.713 68.868 -0.350 0.000 1.026 147 T HN 0.513 nan 8.240 nan 0.000 0.533 148 T N 2.691 117.115 114.554 -0.216 0.000 2.802 148 T HA -0.086 4.264 4.350 -0.000 0.000 0.269 148 T C 1.574 176.255 174.700 -0.033 0.000 1.062 148 T CA 1.207 63.262 62.100 -0.075 0.000 1.133 148 T CB -0.455 68.402 68.868 -0.018 0.000 0.852 148 T HN 0.254 nan 8.240 nan 0.000 0.485 149 L N 1.365 122.583 121.223 -0.009 0.000 2.141 149 L HA -0.012 4.328 4.340 -0.000 0.000 0.209 149 L C 1.746 178.625 176.870 0.016 0.000 1.094 149 L CA 1.668 56.520 54.840 0.021 0.000 0.763 149 L CB -0.616 41.482 42.059 0.065 0.000 0.908 149 L HN 0.055 nan 8.230 nan 0.000 0.437 150 D N -0.303 120.137 120.400 0.068 0.000 2.117 150 D HA -0.184 4.456 4.640 -0.000 0.000 0.197 150 D C 2.234 178.520 176.300 -0.023 0.000 0.987 150 D CA 1.642 55.664 54.000 0.037 0.000 0.829 150 D CB -0.037 40.812 40.800 0.082 0.000 0.961 150 D HN 0.341 nan 8.370 nan 0.000 0.460 151 I N 1.504 122.059 120.570 -0.024 0.000 2.113 151 I HA -0.239 3.931 4.170 -0.000 0.000 0.238 151 I C 2.570 178.645 176.117 -0.069 0.000 1.070 151 I CA 0.874 62.154 61.300 -0.034 0.000 1.332 151 I CB -0.493 37.498 38.000 -0.014 0.000 1.044 151 I HN 0.069 nan 8.210 nan 0.000 0.402 152 I N -1.250 119.275 120.570 -0.075 0.000 2.394 152 I HA -0.220 3.950 4.170 -0.000 0.000 0.251 152 I C 2.578 178.567 176.117 -0.212 0.000 1.136 152 I CA 1.334 62.571 61.300 -0.105 0.000 1.425 152 I CB -0.539 37.417 38.000 -0.072 0.000 1.079 152 I HN 0.070 nan 8.210 nan 0.000 0.425 153 R N 1.383 121.721 120.500 -0.270 0.000 2.073 153 R HA -0.088 4.252 4.340 -0.000 0.000 0.234 153 R C 2.590 178.435 176.300 -0.758 0.000 1.134 153 R CA 1.976 57.717 56.100 -0.598 0.000 0.952 153 R CB -0.440 29.612 30.300 -0.414 0.000 0.850 153 R HN 0.416 nan 8.270 nan 0.000 0.433 154 S N 1.034 116.545 115.700 -0.315 0.000 2.359 154 S HA -0.121 4.349 4.470 -0.000 0.000 0.224 154 S C 1.540 176.074 174.600 -0.110 0.000 1.035 154 S CA 1.441 59.561 58.200 -0.134 0.000 1.018 154 S CB -0.373 62.800 63.200 -0.045 0.000 0.876 154 S HN 0.344 nan 8.310 nan 0.000 0.448 155 N N 1.396 120.028 118.700 -0.113 0.000 2.094 155 N HA -0.091 4.649 4.740 -0.000 0.000 0.191 155 N C 1.794 177.262 175.510 -0.070 0.000 1.023 155 N CA 1.684 54.699 53.050 -0.059 0.000 0.857 155 N CB -1.149 37.307 38.487 -0.052 0.000 1.013 155 N HN 0.378 nan 8.380 nan 0.000 0.426 156 T N 1.052 115.492 114.554 -0.188 0.000 2.708 156 T HA -0.049 4.301 4.350 -0.000 0.000 0.266 156 T C 1.566 176.269 174.700 0.006 0.000 1.037 156 T CA 0.975 62.978 62.100 -0.162 0.000 1.146 156 T CB -0.328 68.359 68.868 -0.302 0.000 0.865 156 T HN 0.102 nan 8.240 nan 0.000 0.435 157 F N 0.887 120.854 119.950 0.027 0.000 2.206 157 F HA 0.059 4.586 4.527 0.000 0.000 0.298 157 F C 2.466 178.302 175.800 0.060 0.000 1.090 157 F CA -0.495 57.524 58.000 0.032 0.000 1.323 157 F CB -1.462 37.549 39.000 0.018 0.000 1.028 157 F HN -0.021 nan 8.300 nan 0.000 0.492 158 V N 0.130 120.185 119.914 0.235 0.000 2.307 158 V HA -0.243 3.877 4.120 -0.000 0.000 0.245 158 V C 2.663 178.856 176.094 0.166 0.000 1.045 158 V CA 1.649 64.091 62.300 0.237 0.000 1.024 158 V CB -1.307 30.659 31.823 0.238 0.000 0.651 158 V HN 0.324 nan 8.190 nan 0.000 0.449 159 A N -0.296 122.590 122.820 0.111 0.000 1.892 159 A HA -0.324 3.996 4.320 -0.000 0.000 0.218 159 A C 2.285 179.912 177.584 0.072 0.000 1.188 159 A CA 2.304 54.384 52.037 0.073 0.000 0.631 159 A CB -0.592 18.435 19.000 0.046 0.000 0.822 159 A HN 0.654 nan 8.150 nan 0.000 0.447 160 E N -0.771 119.486 120.200 0.096 0.000 2.077 160 E HA -0.194 4.156 4.350 -0.000 0.000 0.193 160 E C 1.905 178.549 176.600 0.072 0.000 0.989 160 E CA 1.362 57.814 56.400 0.087 0.000 0.800 160 E CB -0.188 29.585 29.700 0.122 0.000 0.746 160 E HN 0.463 nan 8.360 nan 0.000 0.452 161 L N 0.895 122.175 121.223 0.095 0.000 2.109 161 L HA -0.067 4.273 4.340 -0.000 0.000 0.207 161 L C 1.573 178.461 176.870 0.030 0.000 1.086 161 L CA 1.637 56.521 54.840 0.074 0.000 0.760 161 L CB 0.091 42.225 42.059 0.125 0.000 0.910 161 L HN -0.083 nan 8.230 nan 0.000 0.437 162 K N -0.053 120.361 120.400 0.024 0.000 2.372 162 K HA 0.344 4.664 4.320 -0.000 0.000 0.200 162 K C 0.811 177.399 176.600 -0.020 0.000 1.022 162 K CA 0.570 56.836 56.287 -0.035 0.000 1.125 162 K CB 0.004 32.457 32.500 -0.079 0.000 0.855 162 K HN 0.356 nan 8.250 nan 0.000 0.524 163 G N 2.984 111.786 108.800 0.003 0.000 2.338 163 G HA2 -0.256 3.704 3.960 -0.000 0.000 0.296 163 G HA3 -0.256 3.704 3.960 -0.000 0.000 0.296 163 G C -0.201 174.701 174.900 0.004 0.000 1.040 163 G CA 0.409 45.511 45.100 0.003 0.000 1.004 163 G HN 0.099 nan 8.290 nan 0.000 0.509 164 K N -0.315 120.093 120.400 0.013 0.000 2.166 164 K HA 0.457 4.777 4.320 -0.000 0.000 0.245 164 K C 0.413 177.023 176.600 0.017 0.000 0.967 164 K CA -0.891 55.404 56.287 0.014 0.000 0.863 164 K CB 0.929 33.441 32.500 0.019 0.000 1.107 164 K HN 0.207 nan 8.250 nan 0.000 0.436 165 Q N 1.567 121.375 119.800 0.013 0.000 2.297 165 Q HA 0.102 4.442 4.340 -0.000 0.000 0.267 165 Q C -1.734 174.274 176.000 0.013 0.000 1.006 165 Q CA -1.627 54.183 55.803 0.012 0.000 0.896 165 Q CB 0.276 29.019 28.738 0.008 0.000 1.186 165 Q HN 0.236 nan 8.270 nan 0.000 0.392 166 P HA -0.152 nan 4.420 nan 0.000 0.216 166 P C 1.070 178.371 177.300 0.002 0.000 1.150 166 P CA 1.491 64.595 63.100 0.007 0.000 0.843 166 P CB 0.236 31.938 31.700 0.004 0.000 0.787 167 G N -0.804 107.998 108.800 0.003 0.000 2.598 167 G HA2 -0.187 3.773 3.960 -0.000 0.000 0.215 167 G HA3 -0.187 3.773 3.960 -0.000 0.000 0.215 167 G C 1.454 176.357 174.900 0.005 0.000 1.131 167 G CA 0.352 45.453 45.100 0.001 0.000 0.785 167 G HN 0.231 nan 8.290 nan 0.000 0.539 168 E N -0.745 119.461 120.200 0.009 0.000 2.452 168 E HA 0.174 4.524 4.350 -0.000 0.000 0.197 168 E C 0.609 177.220 176.600 0.019 0.000 1.022 168 E CA -0.168 56.240 56.400 0.013 0.000 0.890 168 E CB 0.580 30.288 29.700 0.013 0.000 0.918 168 E HN 0.127 nan 8.360 nan 0.000 0.496 169 V N 1.449 121.376 119.914 0.021 0.000 2.509 169 V HA 0.383 4.503 4.120 -0.000 0.000 0.284 169 V C -0.268 175.840 176.094 0.024 0.000 1.047 169 V CA -0.521 61.798 62.300 0.032 0.000 0.952 169 V CB 1.520 33.369 31.823 0.043 0.000 0.988 169 V HN 0.013 nan 8.190 nan 0.000 0.469 170 E N 3.608 123.828 120.200 0.032 0.000 2.621 170 E HA 0.371 4.721 4.350 -0.000 0.000 0.263 170 E C -1.247 175.373 176.600 0.033 0.000 1.033 170 E CA -0.335 56.081 56.400 0.026 0.000 0.778 170 E CB 1.387 31.102 29.700 0.025 0.000 1.426 170 E HN 0.412 nan 8.360 nan 0.000 0.394 171 V N 5.537 125.466 119.914 0.024 0.000 2.455 171 V HA 0.363 4.483 4.120 -0.000 0.000 0.273 171 V C -1.958 174.146 176.094 0.016 0.000 1.045 171 V CA -1.655 60.658 62.300 0.021 0.000 0.976 171 V CB 0.773 32.598 31.823 0.005 0.000 0.993 171 V HN 0.603 nan 8.190 nan 0.000 0.475 172 P HA 0.255 nan 4.420 nan 0.000 0.271 172 P C -0.859 176.448 177.300 0.011 0.000 1.216 172 P CA 0.023 63.139 63.100 0.026 0.000 0.771 172 P CB 0.708 32.431 31.700 0.038 0.000 0.864 173 V N 4.739 124.657 119.914 0.006 0.000 2.577 173 V HA 0.521 4.641 4.120 -0.000 0.000 0.303 173 V C 0.353 176.427 176.094 -0.034 0.000 1.042 173 V CA -0.603 61.691 62.300 -0.011 0.000 0.872 173 V CB 1.480 33.297 31.823 -0.011 0.000 0.998 173 V HN 0.474 nan 8.190 nan 0.000 0.423 174 I N 1.388 121.917 120.570 -0.068 0.000 3.264 174 I HA 1.075 5.245 4.170 -0.000 0.000 0.309 174 I C 0.658 176.561 176.117 -0.356 0.000 1.099 174 I CA -0.027 61.169 61.300 -0.173 0.000 0.989 174 I CB 2.222 40.195 38.000 -0.045 0.000 1.250 174 I HN 0.938 nan 8.210 nan 0.000 0.478 175 G N 1.225 109.467 108.800 -0.930 0.000 2.826 175 G HA2 0.117 4.077 3.960 -0.000 0.000 0.233 175 G HA3 0.117 4.077 3.960 -0.000 0.000 0.233 175 G C -0.016 174.616 174.900 -0.447 0.000 1.296 175 G CA -0.106 44.433 45.100 -0.935 0.000 1.001 175 G HN 1.464 nan 8.290 nan 0.000 0.576 176 G N -2.507 106.201 108.800 -0.154 0.000 3.217 176 G HA2 0.550 4.510 3.960 -0.000 0.000 0.213 176 G HA3 0.550 4.510 3.960 -0.000 0.000 0.213 176 G C -0.064 174.781 174.900 -0.092 0.000 1.294 176 G CA 0.880 45.919 45.100 -0.103 0.000 0.987 176 G HN 1.232 nan 8.290 nan 0.000 0.584 177 H N -1.039 117.864 119.070 -0.279 0.000 2.785 177 H HA 0.455 5.011 4.556 0.000 0.000 0.268 177 H C 0.268 175.505 175.328 -0.153 0.000 1.153 177 H CA -0.031 55.885 56.048 -0.221 0.000 1.111 177 H CB 0.105 29.694 29.762 -0.287 0.000 1.633 177 H HN 0.535 nan 8.280 nan 0.000 0.576 178 S N -1.346 114.255 115.700 -0.166 0.000 2.541 178 S HA 0.596 5.066 4.470 -0.000 0.000 0.271 178 S C 0.701 175.241 174.600 -0.100 0.000 1.133 178 S CA -0.068 58.029 58.200 -0.173 0.000 0.876 178 S CB 1.742 64.842 63.200 -0.168 0.000 1.105 178 S HN 0.625 nan 8.310 nan 0.000 0.470 179 G N 1.682 110.431 108.800 -0.086 0.000 2.651 179 G HA2 -0.329 3.631 3.960 -0.000 0.000 0.315 179 G HA3 -0.329 3.631 3.960 -0.000 0.000 0.315 179 G C 1.052 175.930 174.900 -0.037 0.000 1.258 179 G CA 1.615 46.684 45.100 -0.053 0.000 1.002 179 G HN 2.201 nan 8.290 nan 0.000 0.551 180 V N -0.598 119.299 119.914 -0.028 0.000 3.141 180 V HA 0.145 4.265 4.120 -0.000 0.000 0.265 180 V C 2.798 178.881 176.094 -0.018 0.000 1.126 180 V CA 2.992 65.281 62.300 -0.019 0.000 1.141 180 V CB -0.945 30.866 31.823 -0.019 0.000 0.743 180 V HN 1.716 nan 8.190 nan 0.000 0.492 181 T N -1.150 113.391 114.554 -0.022 0.000 3.055 181 T HA 0.201 4.551 4.350 -0.000 0.000 0.265 181 T C 0.759 175.433 174.700 -0.044 0.000 1.111 181 T CA 0.437 62.527 62.100 -0.018 0.000 1.118 181 T CB -0.799 68.063 68.868 -0.010 0.000 0.909 181 T HN 0.524 nan 8.240 nan 0.000 0.501 182 I N 2.286 122.832 120.570 -0.041 0.000 2.363 182 I HA 0.320 4.490 4.170 -0.000 0.000 0.292 182 I C -0.548 175.558 176.117 -0.018 0.000 1.075 182 I CA -0.707 60.573 61.300 -0.034 0.000 1.333 182 I CB 0.932 38.917 38.000 -0.026 0.000 1.415 182 I HN 0.119 nan 8.210 nan 0.000 0.502 183 L N 10.835 132.041 121.223 -0.029 0.000 2.366 183 L HA 0.553 4.893 4.340 -0.000 0.000 0.266 183 L C -2.463 174.407 176.870 0.001 0.000 1.010 183 L CA -2.240 52.598 54.840 -0.002 0.000 0.879 183 L CB 0.911 42.964 42.059 -0.010 0.000 1.228 183 L HN 0.238 nan 8.230 nan 0.000 0.439 184 P HA 0.141 nan 4.420 nan 0.000 0.276 184 P C -0.551 176.738 177.300 -0.019 0.000 1.235 184 P CA -0.064 63.029 63.100 -0.013 0.000 0.772 184 P CB 0.831 32.514 31.700 -0.028 0.000 0.871 185 L N 4.599 125.814 121.223 -0.013 0.000 2.466 185 L HA 0.198 4.538 4.340 -0.000 0.000 0.248 185 L C 1.755 178.605 176.870 -0.034 0.000 1.240 185 L CA -0.329 54.510 54.840 -0.002 0.000 1.180 185 L CB -0.498 41.578 42.059 0.028 0.000 1.413 185 L HN 0.300 nan 8.230 nan 0.000 0.406 186 L N 0.269 121.413 121.223 -0.132 0.000 2.265 186 L HA -0.178 4.162 4.340 -0.000 0.000 0.215 186 L C 2.665 179.488 176.870 -0.078 0.000 1.117 186 L CA 1.236 55.893 54.840 -0.305 0.000 0.782 186 L CB -0.354 41.239 42.059 -0.776 0.000 0.914 186 L HN 0.739 nan 8.230 nan 0.000 0.441 187 S N -0.699 115.005 115.700 0.006 0.000 2.474 187 S HA -0.199 4.271 4.470 -0.000 0.000 0.235 187 S C 1.631 176.296 174.600 0.107 0.000 0.997 187 S CA 0.790 59.047 58.200 0.094 0.000 0.949 187 S CB -0.171 63.075 63.200 0.078 0.000 0.766 187 S HN 0.566 nan 8.310 nan 0.000 0.517 188 Q N 0.490 120.341 119.800 0.085 0.000 2.220 188 Q HA 0.330 4.670 4.340 -0.000 0.000 0.205 188 Q C -0.869 175.188 176.000 0.096 0.000 0.865 188 Q CA -0.201 55.651 55.803 0.081 0.000 0.960 188 Q CB 1.014 29.789 28.738 0.062 0.000 1.097 188 Q HN 0.363 nan 8.270 nan 0.000 0.493 189 V N 3.492 123.495 119.914 0.148 0.000 2.368 189 V HA 0.188 4.308 4.120 -0.000 0.000 0.266 189 V C -1.965 174.214 176.094 0.141 0.000 1.045 189 V CA -1.707 60.693 62.300 0.167 0.000 0.899 189 V CB 0.457 32.439 31.823 0.265 0.000 1.006 189 V HN 0.132 nan 8.190 nan 0.000 0.470 190 P HA 0.006 nan 4.420 nan 0.000 0.271 190 P C 1.260 178.579 177.300 0.032 0.000 1.197 190 P CA 1.546 64.677 63.100 0.053 0.000 0.777 190 P CB 0.352 32.077 31.700 0.042 0.000 0.827 191 G N -0.185 108.623 108.800 0.012 0.000 2.587 191 G HA2 -0.284 3.676 3.960 -0.000 0.000 0.246 191 G HA3 -0.284 3.676 3.960 -0.000 0.000 0.246 191 G C 0.243 175.116 174.900 -0.045 0.000 1.058 191 G CA 0.822 45.914 45.100 -0.012 0.000 0.658 191 G HN 0.782 nan 8.290 nan 0.000 0.538 192 V N -2.659 117.215 119.914 -0.067 0.000 3.019 192 V HA 0.975 5.095 4.120 -0.000 0.000 0.317 192 V C 0.109 176.083 176.094 -0.200 0.000 1.094 192 V CA 0.050 62.236 62.300 -0.189 0.000 1.000 192 V CB 1.841 33.463 31.823 -0.334 0.000 1.060 192 V HN 0.721 nan 8.190 nan 0.000 0.443 193 S N 0.347 115.848 115.700 -0.332 0.000 2.704 193 S HA 0.906 5.376 4.470 -0.000 0.000 0.296 193 S C -1.262 173.051 174.600 -0.478 0.000 1.138 193 S CA -0.411 57.671 58.200 -0.197 0.000 0.875 193 S CB 1.736 64.901 63.200 -0.058 0.000 1.151 193 S HN 0.661 nan 8.310 nan 0.000 0.500 194 F N 0.740 120.676 119.950 -0.023 0.000 2.599 194 F HA 0.518 5.045 4.527 -0.000 0.000 0.311 194 F C 0.756 176.527 175.800 -0.049 0.000 1.076 194 F CA -0.851 57.126 58.000 -0.039 0.000 0.937 194 F CB 1.848 40.815 39.000 -0.054 0.000 1.282 194 F HN 0.614 nan 8.300 nan 0.000 0.460 195 T N -2.417 112.203 114.554 0.109 0.000 2.882 195 T HA 0.253 4.603 4.350 -0.000 0.000 0.287 195 T C 0.858 175.563 174.700 0.007 0.000 1.014 195 T CA -0.488 61.637 62.100 0.041 0.000 1.049 195 T CB 1.391 70.268 68.868 0.015 0.000 1.001 195 T HN 0.760 nan 8.240 nan 0.000 0.525 196 E N 0.055 120.239 120.200 -0.026 0.000 2.097 196 E HA -0.245 4.105 4.350 -0.000 0.000 0.196 196 E C 2.156 178.682 176.600 -0.123 0.000 1.000 196 E CA 1.487 57.833 56.400 -0.090 0.000 0.804 196 E CB -0.088 29.593 29.700 -0.031 0.000 0.740 196 E HN 0.790 nan 8.360 nan 0.000 0.454 197 Q N 0.923 120.688 119.800 -0.057 0.000 2.084 197 Q HA -0.208 4.132 4.340 -0.000 0.000 0.202 197 Q C 1.598 177.563 176.000 -0.058 0.000 0.978 197 Q CA 1.812 57.587 55.803 -0.048 0.000 0.844 197 Q CB 0.039 28.765 28.738 -0.020 0.000 0.898 197 Q HN 0.276 nan 8.270 nan 0.000 0.426 198 E N -1.044 119.140 120.200 -0.027 0.000 2.051 198 E HA -0.151 4.199 4.350 -0.000 0.000 0.192 198 E C 1.985 178.541 176.600 -0.073 0.000 0.991 198 E CA 1.453 57.862 56.400 0.015 0.000 0.799 198 E CB -0.033 29.755 29.700 0.146 0.000 0.748 198 E HN 0.194 nan 8.360 nan 0.000 0.449 199 V N 1.384 121.187 119.914 -0.186 0.000 2.255 199 V HA -0.335 3.785 4.120 -0.000 0.000 0.247 199 V C 2.315 178.147 176.094 -0.437 0.000 1.051 199 V CA 1.987 64.032 62.300 -0.424 0.000 1.018 199 V CB -0.863 30.555 31.823 -0.676 0.000 0.641 199 V HN 0.366 nan 8.190 nan 0.000 0.445 200 A N 0.064 122.642 122.820 -0.404 0.000 1.865 200 A HA -0.285 4.035 4.320 -0.000 0.000 0.217 200 A C 1.992 179.529 177.584 -0.078 0.000 1.191 200 A CA 2.315 54.239 52.037 -0.189 0.000 0.623 200 A CB -0.740 18.213 19.000 -0.079 0.000 0.826 200 A HN 0.570 nan 8.150 nan 0.000 0.444 201 D N -0.130 120.222 120.400 -0.079 0.000 2.097 201 D HA -0.081 4.559 4.640 -0.000 0.000 0.197 201 D C 2.005 178.264 176.300 -0.067 0.000 0.984 201 D CA 0.938 54.902 54.000 -0.059 0.000 0.826 201 D CB -0.439 40.331 40.800 -0.049 0.000 0.973 201 D HN 0.415 nan 8.370 nan 0.000 0.460 202 L N 0.660 121.841 121.223 -0.071 0.000 2.017 202 L HA -0.179 4.161 4.340 -0.000 0.000 0.208 202 L C 2.487 179.340 176.870 -0.028 0.000 1.073 202 L CA 1.290 56.100 54.840 -0.051 0.000 0.745 202 L CB -0.638 41.387 42.059 -0.058 0.000 0.894 202 L HN 0.069 nan 8.230 nan 0.000 0.432 203 T N -0.782 113.744 114.554 -0.046 0.000 2.635 203 T HA -0.267 4.083 4.350 -0.000 0.000 0.267 203 T C 1.939 176.660 174.700 0.034 0.000 1.040 203 T CA 1.638 63.749 62.100 0.018 0.000 1.156 203 T CB -0.143 68.781 68.868 0.095 0.000 0.863 203 T HN 0.054 nan 8.240 nan 0.000 0.430 204 K N 0.990 121.402 120.400 0.019 0.000 2.057 204 K HA 0.025 4.345 4.320 -0.000 0.000 0.207 204 K C 2.358 178.945 176.600 -0.022 0.000 1.049 204 K CA 1.170 57.460 56.287 0.005 0.000 0.931 204 K CB -0.226 32.273 32.500 -0.002 0.000 0.714 204 K HN 0.176 nan 8.250 nan 0.000 0.440 205 R N 0.092 120.557 120.500 -0.058 0.000 2.083 205 R HA -0.095 4.245 4.340 -0.000 0.000 0.237 205 R C 2.160 178.455 176.300 -0.007 0.000 1.137 205 R CA 1.857 57.881 56.100 -0.127 0.000 0.951 205 R CB -0.352 29.758 30.300 -0.317 0.000 0.851 205 R HN 0.192 nan 8.270 nan 0.000 0.434 206 I N 0.758 121.392 120.570 0.106 0.000 2.226 206 I HA -0.301 3.869 4.170 -0.000 0.000 0.245 206 I C 2.343 178.512 176.117 0.087 0.000 1.100 206 I CA 1.488 62.905 61.300 0.195 0.000 1.374 206 I CB -0.227 37.871 38.000 0.163 0.000 1.057 206 I HN 0.298 nan 8.210 nan 0.000 0.413 207 Q N 0.347 120.169 119.800 0.037 0.000 2.224 207 Q HA -0.098 4.242 4.340 -0.000 0.000 0.203 207 Q C 0.939 176.929 176.000 -0.016 0.000 0.970 207 Q CA 0.960 56.763 55.803 -0.000 0.000 0.865 207 Q CB 0.005 28.742 28.738 -0.001 0.000 0.922 207 Q HN 0.542 nan 8.270 nan 0.000 0.445 208 N N -1.033 117.664 118.700 -0.005 0.000 2.235 208 N HA 0.199 4.939 4.740 -0.000 0.000 0.231 208 N C 0.500 176.010 175.510 -0.001 0.000 1.177 208 N CA 0.337 53.377 53.050 -0.016 0.000 0.874 208 N CB 0.952 39.424 38.487 -0.025 0.000 1.097 208 N HN 0.094 nan 8.380 nan 0.000 0.518 209 A N 0.842 123.688 122.820 0.043 0.000 1.972 209 A HA 0.007 4.327 4.320 -0.000 0.000 0.219 209 A C 2.266 179.887 177.584 0.063 0.000 1.169 209 A CA 1.813 53.911 52.037 0.102 0.000 0.635 209 A CB -0.856 18.312 19.000 0.280 0.000 0.810 209 A HN 0.305 nan 8.150 nan 0.000 0.446 210 G N -0.787 108.024 108.800 0.019 0.000 2.440 210 G HA2 -0.207 3.753 3.960 -0.000 0.000 0.218 210 G HA3 -0.207 3.753 3.960 -0.000 0.000 0.218 210 G C 1.564 176.462 174.900 -0.003 0.000 1.154 210 G CA 1.667 46.767 45.100 -0.001 0.000 0.767 210 G HN 0.424 nan 8.290 nan 0.000 0.552 211 T N 0.412 114.960 114.554 -0.011 0.000 2.699 211 T HA -0.156 4.194 4.350 -0.000 0.000 0.268 211 T C 2.083 176.778 174.700 -0.007 0.000 1.036 211 T CA 1.584 63.676 62.100 -0.013 0.000 1.147 211 T CB -0.251 68.605 68.868 -0.019 0.000 0.862 211 T HN 0.590 nan 8.240 nan 0.000 0.446 212 E N 0.308 120.506 120.200 -0.003 0.000 2.147 212 E HA -0.169 4.181 4.350 -0.000 0.000 0.199 212 E C 2.045 178.651 176.600 0.010 0.000 1.005 212 E CA 1.242 57.641 56.400 -0.000 0.000 0.810 212 E CB -0.063 29.640 29.700 0.004 0.000 0.736 212 E HN 0.333 nan 8.360 nan 0.000 0.460 213 V N -0.011 119.913 119.914 0.017 0.000 2.346 213 V HA -0.180 3.940 4.120 -0.000 0.000 0.244 213 V C 2.400 178.498 176.094 0.006 0.000 1.037 213 V CA 1.152 63.462 62.300 0.016 0.000 1.029 213 V CB -0.132 31.703 31.823 0.020 0.000 0.663 213 V HN 0.182 nan 8.190 nan 0.000 0.454 214 V N 0.246 120.161 119.914 0.001 0.000 2.282 214 V HA -0.328 3.792 4.120 -0.000 0.000 0.249 214 V C 2.487 178.579 176.094 -0.003 0.000 1.057 214 V CA 2.325 64.623 62.300 -0.003 0.000 1.032 214 V CB -0.694 31.125 31.823 -0.007 0.000 0.645 214 V HN 0.622 nan 8.190 nan 0.000 0.447 215 E N -0.098 120.099 120.200 -0.004 0.000 2.106 215 E HA -0.157 4.193 4.350 -0.000 0.000 0.192 215 E C 2.282 178.880 176.600 -0.003 0.000 0.984 215 E CA 1.254 57.651 56.400 -0.005 0.000 0.806 215 E CB -0.253 29.442 29.700 -0.009 0.000 0.750 215 E HN 0.621 nan 8.360 nan 0.000 0.458 216 A N 1.415 124.235 122.820 -0.000 0.000 2.014 216 A HA -0.099 4.221 4.320 -0.000 0.000 0.218 216 A C 1.764 179.349 177.584 0.002 0.000 1.163 216 A CA 0.793 52.831 52.037 0.001 0.000 0.652 216 A CB -0.078 18.926 19.000 0.006 0.000 0.808 216 A HN -0.005 nan 8.150 nan 0.000 0.449 217 K N -0.448 119.952 120.400 0.001 0.000 2.569 217 K HA 0.314 4.634 4.320 -0.000 0.000 0.193 217 K C 0.657 177.257 176.600 -0.001 0.000 1.026 217 K CA 0.447 56.734 56.287 0.001 0.000 1.093 217 K CB -0.289 32.211 32.500 0.001 0.000 0.849 217 K HN 0.608 nan 8.250 nan 0.000 0.509 218 A N 0.639 123.458 122.820 -0.002 0.000 2.832 218 A HA -0.212 4.108 4.320 -0.000 0.000 0.280 218 A C 1.101 178.683 177.584 -0.003 0.000 1.464 218 A CA 0.873 52.908 52.037 -0.003 0.000 0.804 218 A CB -2.432 16.567 19.000 -0.002 0.000 1.020 218 A HN 0.685 nan 8.150 nan 0.000 0.563 219 G N -2.822 105.976 108.800 -0.004 0.000 2.175 219 G HA2 -0.023 3.937 3.960 -0.000 0.000 0.265 219 G HA3 -0.023 3.937 3.960 -0.000 0.000 0.265 219 G C 1.702 176.600 174.900 -0.004 0.000 0.979 219 G CA 1.294 46.391 45.100 -0.004 0.000 0.663 219 G HN 2.322 nan 8.290 nan 0.000 0.533 220 G N -0.561 108.237 108.800 -0.003 0.000 2.985 220 G HA2 0.618 4.578 3.960 -0.000 0.000 0.209 220 G HA3 0.618 4.578 3.960 -0.000 0.000 0.209 220 G C 0.763 175.661 174.900 -0.004 0.000 1.165 220 G CA 1.218 46.316 45.100 -0.003 0.000 0.776 220 G HN 1.683 nan 8.290 nan 0.000 0.541 221 G N -1.508 107.290 108.800 -0.003 0.000 2.342 221 G HA2 0.465 4.425 3.960 -0.000 0.000 0.297 221 G HA3 0.465 4.425 3.960 -0.000 0.000 0.297 221 G C -1.452 173.446 174.900 -0.003 0.000 1.313 221 G CA 0.141 45.239 45.100 -0.004 0.000 0.830 221 G HN 0.316 nan 8.290 nan 0.000 0.506 222 S N -1.688 114.010 115.700 -0.004 0.000 2.745 222 S HA 0.793 5.263 4.470 -0.000 0.000 0.306 222 S C 0.306 174.906 174.600 -0.000 0.000 1.137 222 S CA 0.303 58.501 58.200 -0.004 0.000 0.900 222 S CB 1.314 64.510 63.200 -0.007 0.000 1.176 222 S HN 1.875 nan 8.310 nan 0.000 0.520 223 A N 1.253 124.073 122.820 0.001 0.000 2.491 223 A HA 0.460 4.780 4.320 -0.000 0.000 0.261 223 A C 1.052 178.638 177.584 0.003 0.000 1.101 223 A CA 0.567 52.607 52.037 0.005 0.000 0.772 223 A CB -0.527 18.477 19.000 0.007 0.000 1.043 223 A HN 0.944 nan 8.150 nan 0.000 0.501 224 T N 0.307 114.863 114.554 0.004 0.000 3.115 224 T HA 0.127 4.477 4.350 -0.000 0.000 0.256 224 T C 1.570 176.272 174.700 0.004 0.000 0.970 224 T CA 0.447 62.548 62.100 0.003 0.000 1.010 224 T CB -0.474 68.394 68.868 0.000 0.000 1.151 224 T HN 0.307 nan 8.240 nan 0.000 0.479 225 L N 2.457 123.682 121.223 0.004 0.000 2.072 225 L HA 0.039 4.379 4.340 -0.000 0.000 0.205 225 L C 3.134 180.006 176.870 0.003 0.000 1.079 225 L CA 1.616 56.458 54.840 0.003 0.000 0.752 225 L CB -0.710 41.351 42.059 0.003 0.000 0.906 225 L HN 0.463 nan 8.230 nan 0.000 0.436 226 S N -0.463 115.238 115.700 0.003 0.000 2.402 226 S HA -0.209 4.261 4.470 -0.000 0.000 0.229 226 S C 1.939 176.539 174.600 0.001 0.000 1.021 226 S CA 0.994 59.193 58.200 -0.002 0.000 0.974 226 S CB -0.368 62.828 63.200 -0.005 0.000 0.800 226 S HN 0.246 nan 8.310 nan 0.000 0.484 227 M N 3.054 122.658 119.600 0.007 0.000 2.132 227 M HA 0.183 4.663 4.480 -0.000 0.000 0.263 227 M C 2.099 178.407 176.300 0.012 0.000 1.065 227 M CA 1.612 56.919 55.300 0.012 0.000 1.122 227 M CB -1.396 31.214 32.600 0.017 0.000 1.365 227 M HN 0.365 nan 8.290 nan 0.000 0.411 228 G N -0.881 107.926 108.800 0.011 0.000 2.440 228 G HA2 -0.305 3.655 3.960 -0.000 0.000 0.218 228 G HA3 -0.305 3.655 3.960 -0.000 0.000 0.218 228 G C 1.391 176.299 174.900 0.014 0.000 1.154 228 G CA 1.193 46.301 45.100 0.013 0.000 0.767 228 G HN 0.539 nan 8.290 nan 0.000 0.552 229 Q N 0.924 120.730 119.800 0.009 0.000 2.084 229 Q HA 0.065 4.405 4.340 -0.000 0.000 0.202 229 Q C 2.652 178.660 176.000 0.013 0.000 0.978 229 Q CA 2.146 57.954 55.803 0.007 0.000 0.844 229 Q CB -0.724 28.013 28.738 -0.000 0.000 0.898 229 Q HN 0.366 nan 8.270 nan 0.000 0.426 230 A N 0.286 123.112 122.820 0.011 0.000 1.902 230 A HA -0.048 4.272 4.320 -0.000 0.000 0.217 230 A C 2.298 179.909 177.584 0.046 0.000 1.181 230 A CA 1.985 54.032 52.037 0.017 0.000 0.623 230 A CB -1.208 17.794 19.000 0.002 0.000 0.818 230 A HN 0.550 nan 8.150 nan 0.000 0.443 231 A N -0.483 122.362 122.820 0.043 0.000 2.015 231 A HA 0.254 4.574 4.320 -0.000 0.000 0.219 231 A C 2.402 180.045 177.584 0.099 0.000 1.163 231 A CA 1.794 53.878 52.037 0.078 0.000 0.646 231 A CB -0.740 18.290 19.000 0.050 0.000 0.806 231 A HN 0.962 nan 8.150 nan 0.000 0.448 232 A N -0.057 122.796 122.820 0.054 0.000 1.897 232 A HA -0.072 4.248 4.320 -0.000 0.000 0.215 232 A C 2.208 179.804 177.584 0.021 0.000 1.181 232 A CA 1.449 53.505 52.037 0.031 0.000 0.620 232 A CB -0.469 18.541 19.000 0.015 0.000 0.821 232 A HN 0.559 nan 8.150 nan 0.000 0.443 233 R N -1.532 118.989 120.500 0.035 0.000 2.083 233 R HA -0.189 4.151 4.340 -0.000 0.000 0.237 233 R C 1.945 178.264 176.300 0.032 0.000 1.137 233 R CA 2.051 58.167 56.100 0.027 0.000 0.951 233 R CB -0.541 29.780 30.300 0.036 0.000 0.851 233 R HN 0.427 nan 8.270 nan 0.000 0.434 234 F N 0.776 120.685 119.950 -0.068 0.000 2.069 234 F HA -0.030 4.497 4.527 0.000 0.000 0.298 234 F C 2.122 177.850 175.800 -0.120 0.000 1.113 234 F CA 2.113 60.053 58.000 -0.101 0.000 1.214 234 F CB -0.882 38.052 39.000 -0.109 0.000 0.978 234 F HN 0.153 nan 8.300 nan 0.000 0.474 235 G N 0.193 108.927 108.800 -0.110 0.000 2.408 235 G HA2 -0.184 3.776 3.960 -0.000 0.000 0.217 235 G HA3 -0.184 3.776 3.960 -0.000 0.000 0.217 235 G C 1.766 176.540 174.900 -0.210 0.000 1.150 235 G CA 0.938 45.927 45.100 -0.185 0.000 0.776 235 G HN 0.427 nan 8.290 nan 0.000 0.542 236 L N 0.723 121.861 121.223 -0.142 0.000 2.093 236 L HA -0.050 4.290 4.340 -0.000 0.000 0.208 236 L C 3.134 179.907 176.870 -0.163 0.000 1.085 236 L CA 1.015 55.784 54.840 -0.119 0.000 0.755 236 L CB -0.264 41.755 42.059 -0.067 0.000 0.904 236 L HN 0.150 nan 8.230 nan 0.000 0.435 237 S N -0.127 115.437 115.700 -0.227 0.000 2.355 237 S HA -0.100 4.370 4.470 -0.000 0.000 0.222 237 S C 1.977 176.385 174.600 -0.319 0.000 1.031 237 S CA 0.948 59.002 58.200 -0.244 0.000 0.993 237 S CB -0.220 62.834 63.200 -0.244 0.000 0.859 237 S HN 0.272 nan 8.310 nan 0.000 0.453 238 L N 1.228 122.141 121.223 -0.517 0.000 2.012 238 L HA -0.145 4.195 4.340 -0.000 0.000 0.210 238 L C 2.322 179.044 176.870 -0.247 0.000 1.073 238 L CA 1.201 55.758 54.840 -0.472 0.000 0.748 238 L CB -0.558 41.116 42.059 -0.643 0.000 0.891 238 L HN 0.213 nan 8.230 nan 0.000 0.431 239 V N -0.247 119.548 119.914 -0.199 0.000 2.255 239 V HA -0.346 3.774 4.120 -0.000 0.000 0.247 239 V C 2.546 178.587 176.094 -0.089 0.000 1.051 239 V CA 1.972 64.204 62.300 -0.115 0.000 1.018 239 V CB -0.644 31.127 31.823 -0.087 0.000 0.641 239 V HN 0.442 nan 8.190 nan 0.000 0.445 240 R N 0.144 120.588 120.500 -0.093 0.000 2.113 240 R HA -0.227 4.113 4.340 -0.000 0.000 0.244 240 R C 2.378 178.640 176.300 -0.062 0.000 1.142 240 R CA 1.846 57.905 56.100 -0.069 0.000 0.953 240 R CB -0.703 29.555 30.300 -0.069 0.000 0.860 240 R HN 0.570 nan 8.270 nan 0.000 0.438 241 A N 0.709 123.480 122.820 -0.081 0.000 1.929 241 A HA -0.059 4.261 4.320 -0.000 0.000 0.216 241 A C 2.155 179.714 177.584 -0.041 0.000 1.176 241 A CA 0.956 52.958 52.037 -0.058 0.000 0.628 241 A CB -0.406 18.552 19.000 -0.071 0.000 0.816 241 A HN 0.183 nan 8.150 nan 0.000 0.444 242 L N -0.837 120.355 121.223 -0.051 0.000 2.131 242 L HA -0.204 4.136 4.340 -0.000 0.000 0.210 242 L C 2.555 179.412 176.870 -0.023 0.000 1.092 242 L CA 1.195 56.017 54.840 -0.029 0.000 0.759 242 L CB -0.449 41.590 42.059 -0.033 0.000 0.903 242 L HN 0.479 nan 8.230 nan 0.000 0.435 243 Q N -0.410 119.373 119.800 -0.029 0.000 2.472 243 Q HA 0.014 4.354 4.340 -0.000 0.000 0.208 243 Q C 1.345 177.334 176.000 -0.017 0.000 0.958 243 Q CA 0.631 56.421 55.803 -0.021 0.000 0.932 243 Q CB 0.353 29.077 28.738 -0.024 0.000 1.007 243 Q HN 0.634 nan 8.270 nan 0.000 0.508 244 G N 1.237 110.027 108.800 -0.018 0.000 2.184 244 G HA2 -0.255 3.705 3.960 -0.000 0.000 0.206 244 G HA3 -0.255 3.705 3.960 -0.000 0.000 0.206 244 G C -0.162 174.730 174.900 -0.013 0.000 0.995 244 G CA -0.086 45.007 45.100 -0.012 0.000 0.651 244 G HN 0.352 nan 8.290 nan 0.000 0.511 245 E N 0.817 121.006 120.200 -0.019 0.000 2.392 245 E HA 0.357 4.707 4.350 -0.000 0.000 0.264 245 E C 0.281 176.872 176.600 -0.015 0.000 1.024 245 E CA 0.006 56.396 56.400 -0.018 0.000 0.903 245 E CB 0.329 30.015 29.700 -0.024 0.000 0.963 245 E HN 0.346 nan 8.360 nan 0.000 0.432 246 Q N 1.708 121.503 119.800 -0.009 0.000 2.248 246 Q HA 0.350 4.690 4.340 -0.000 0.000 0.263 246 Q C 0.498 176.496 176.000 -0.003 0.000 1.007 246 Q CA -0.029 55.771 55.803 -0.004 0.000 0.877 246 Q CB 1.842 30.580 28.738 -0.001 0.000 1.315 246 Q HN 0.926 nan 8.270 nan 0.000 0.454 247 G N 0.334 109.136 108.800 0.003 0.000 2.155 247 G HA2 -0.250 3.710 3.960 -0.000 0.000 0.257 247 G HA3 -0.250 3.710 3.960 -0.000 0.000 0.257 247 G C 0.021 174.923 174.900 0.004 0.000 0.983 247 G CA 0.223 45.326 45.100 0.006 0.000 0.676 247 G HN 0.374 nan 8.290 nan 0.000 0.528 248 V N 1.037 120.949 119.914 -0.004 0.000 2.387 248 V HA 0.445 4.565 4.120 -0.000 0.000 0.260 248 V C 0.706 176.802 176.094 0.003 0.000 1.054 248 V CA -0.347 61.946 62.300 -0.013 0.000 0.967 248 V CB 1.300 33.099 31.823 -0.040 0.000 1.036 248 V HN 0.252 nan 8.190 nan 0.000 0.481 249 V N 4.580 124.503 119.914 0.015 0.000 2.459 249 V HA 0.654 4.774 4.120 -0.000 0.000 0.295 249 V C -0.252 175.872 176.094 0.051 0.000 1.029 249 V CA -0.511 61.813 62.300 0.040 0.000 0.874 249 V CB 1.985 33.835 31.823 0.045 0.000 0.985 249 V HN 0.888 nan 8.190 nan 0.000 0.438 250 E N 1.764 122.018 120.200 0.089 0.000 2.356 250 E HA 0.536 4.886 4.350 -0.000 0.000 0.275 250 E C -1.386 175.308 176.600 0.157 0.000 0.904 250 E CA -0.383 56.097 56.400 0.132 0.000 0.757 250 E CB 1.849 31.665 29.700 0.193 0.000 1.232 250 E HN 0.724 nan 8.360 nan 0.000 0.442 251 C N 2.664 122.038 119.300 0.124 0.000 2.499 251 C HA 0.911 5.371 4.460 -0.000 0.000 0.386 251 C C 0.162 175.205 174.990 0.088 0.000 1.293 251 C CA -0.158 58.921 59.018 0.102 0.000 1.884 251 C CB -0.958 26.812 27.740 0.050 0.000 2.509 251 C HN 0.626 nan 8.230 nan 0.000 0.566 252 A N 2.605 125.500 122.820 0.124 0.000 2.606 252 A HA 0.622 4.942 4.320 -0.000 0.000 0.293 252 A C -1.579 176.111 177.584 0.178 0.000 1.082 252 A CA -0.501 51.596 52.037 0.100 0.000 0.685 252 A CB 0.641 19.775 19.000 0.222 0.000 1.284 252 A HN 0.744 nan 8.150 nan 0.000 0.408 253 Y N 2.067 122.371 120.300 0.006 0.000 2.452 253 Y HA 0.479 5.029 4.550 -0.000 0.000 0.348 253 Y C 0.045 176.045 175.900 0.167 0.000 0.985 253 Y CA 0.264 58.396 58.100 0.053 0.000 1.214 253 Y CB 0.677 39.123 38.460 -0.024 0.000 1.136 253 Y HN 0.977 nan 8.280 nan 0.000 0.523 254 V N 2.596 122.503 119.914 -0.011 0.000 3.078 254 V HA 0.495 4.615 4.120 -0.000 0.000 0.311 254 V C -0.612 175.461 176.094 -0.036 0.000 1.138 254 V CA -1.424 60.894 62.300 0.030 0.000 1.007 254 V CB 1.819 33.624 31.823 -0.029 0.000 1.045 254 V HN 0.680 nan 8.190 nan 0.000 0.432 255 E N 0.753 120.887 120.200 -0.110 0.000 2.376 255 E HA 0.524 4.874 4.350 -0.000 0.000 0.266 255 E C 0.248 176.712 176.600 -0.227 0.000 1.009 255 E CA 0.784 56.904 56.400 -0.466 0.000 0.902 255 E CB 0.868 30.243 29.700 -0.542 0.000 0.972 255 E HN 1.116 nan 8.360 nan 0.000 0.439 256 G N 2.958 111.636 108.800 -0.203 0.000 3.107 256 G HA2 0.108 4.068 3.960 -0.000 0.000 0.233 256 G HA3 0.108 4.068 3.960 -0.000 0.000 0.233 256 G C -1.176 173.649 174.900 -0.124 0.000 1.168 256 G CA -0.425 44.607 45.100 -0.114 0.000 0.801 256 G HN 0.671 nan 8.290 nan 0.000 0.605 257 D N 0.131 120.471 120.400 -0.099 0.000 2.422 257 D HA 0.367 5.007 4.640 -0.000 0.000 0.227 257 D C 1.085 177.293 176.300 -0.153 0.000 1.190 257 D CA -0.333 53.597 54.000 -0.117 0.000 0.905 257 D CB 0.598 41.336 40.800 -0.103 0.000 1.034 257 D HN 0.559 nan 8.370 nan 0.000 0.507 258 G N 2.607 111.315 108.800 -0.153 0.000 3.157 258 G HA2 -0.222 3.738 3.960 -0.000 0.000 0.232 258 G HA3 -0.222 3.738 3.960 -0.000 0.000 0.232 258 G C 0.857 175.625 174.900 -0.220 0.000 0.989 258 G CA 0.156 45.160 45.100 -0.159 0.000 1.826 258 G HN 0.696 nan 8.290 nan 0.000 0.580 259 Q N -0.939 118.659 119.800 -0.337 0.000 2.152 259 Q HA -0.221 4.119 4.340 -0.000 0.000 0.206 259 Q C 1.175 176.733 176.000 -0.738 0.000 0.985 259 Q CA 1.714 57.183 55.803 -0.557 0.000 0.863 259 Q CB -0.099 28.199 28.738 -0.734 0.000 0.904 259 Q HN 0.673 nan 8.270 nan 0.000 0.422 260 Y N -1.296 118.813 120.300 -0.318 0.000 2.447 260 Y HA 0.522 5.072 4.550 -0.000 0.000 0.286 260 Y C 0.717 176.543 175.900 -0.123 0.000 1.153 260 Y CA 0.099 58.009 58.100 -0.317 0.000 1.241 260 Y CB 0.302 38.327 38.460 -0.725 0.000 1.284 260 Y HN 0.161 nan 8.280 nan 0.000 0.520 261 A N -0.443 122.426 122.820 0.080 0.000 2.583 261 A HA 0.540 4.859 4.320 -0.000 0.000 0.289 261 A C 0.667 178.285 177.584 0.057 0.000 1.151 261 A CA -0.587 51.530 52.037 0.134 0.000 0.695 261 A CB 1.052 20.223 19.000 0.284 0.000 1.290 261 A HN 0.162 nan 8.150 nan 0.000 0.419 262 R N -0.842 119.676 120.500 0.029 0.000 2.096 262 R HA -0.002 4.338 4.340 -0.000 0.000 0.235 262 R C -0.703 175.355 176.300 -0.403 0.000 1.127 262 R CA 1.565 57.564 56.100 -0.168 0.000 0.968 262 R CB -0.189 30.027 30.300 -0.140 0.000 0.861 262 R HN 0.552 nan 8.270 nan 0.000 0.440 263 F N -0.756 119.166 119.950 -0.047 0.000 2.495 263 F HA 0.476 5.003 4.527 -0.000 0.000 0.327 263 F C -0.677 175.014 175.800 -0.182 0.000 1.103 263 F CA -0.840 56.978 58.000 -0.303 0.000 0.949 263 F CB 1.820 40.450 39.000 -0.616 0.000 1.142 263 F HN -0.172 nan 8.300 nan 0.000 0.457 264 F N 1.228 121.020 119.950 -0.263 0.000 2.654 264 F HA 0.388 4.915 4.527 -0.000 0.000 0.314 264 F C -0.869 174.977 175.800 0.076 0.000 1.116 264 F CA -0.606 57.407 58.000 0.022 0.000 1.017 264 F CB 1.640 40.703 39.000 0.104 0.000 1.285 264 F HN 0.294 nan 8.300 nan 0.000 0.448 265 S N 4.543 120.081 115.700 -0.269 0.000 2.499 265 S HA 0.710 5.180 4.470 -0.000 0.000 0.279 265 S C -1.035 173.504 174.600 -0.102 0.000 1.219 265 S CA -0.175 57.972 58.200 -0.087 0.000 1.062 265 S CB 0.645 63.821 63.200 -0.041 0.000 0.978 265 S HN 0.733 nan 8.310 nan 0.000 0.489 266 Q N 3.022 122.881 119.800 0.098 0.000 2.633 266 Q HA 0.506 4.846 4.340 -0.000 0.000 0.289 266 Q C -3.245 172.840 176.000 0.142 0.000 0.940 266 Q CA -2.348 53.556 55.803 0.168 0.000 0.785 266 Q CB 0.803 29.723 28.738 0.303 0.000 1.467 266 Q HN 0.277 nan 8.270 nan 0.000 0.401 267 P HA 0.124 nan 4.420 nan 0.000 0.263 267 P C -1.044 176.331 177.300 0.126 0.000 1.195 267 P CA 0.391 63.560 63.100 0.114 0.000 0.762 267 P CB 0.269 32.026 31.700 0.095 0.000 0.799 268 L N 3.692 124.998 121.223 0.139 0.000 2.349 268 L HA 0.401 4.741 4.340 -0.000 0.000 0.278 268 L C 0.006 176.947 176.870 0.119 0.000 0.996 268 L CA -1.243 53.687 54.840 0.150 0.000 0.825 268 L CB 1.688 43.885 42.059 0.230 0.000 1.243 268 L HN 0.204 nan 8.230 nan 0.000 0.412 269 L N 4.165 125.444 121.223 0.092 0.000 2.418 269 L HA 0.257 4.597 4.340 -0.000 0.000 0.274 269 L C -0.554 176.364 176.870 0.080 0.000 1.135 269 L CA 0.218 55.099 54.840 0.069 0.000 0.870 269 L CB 0.346 42.435 42.059 0.050 0.000 1.154 269 L HN 0.353 nan 8.230 nan 0.000 0.462 270 L N 5.238 126.495 121.223 0.056 0.000 2.357 270 L HA 0.799 5.139 4.340 -0.000 0.000 0.273 270 L C 0.687 177.573 176.870 0.027 0.000 1.080 270 L CA 0.112 54.982 54.840 0.049 0.000 0.803 270 L CB 1.016 43.059 42.059 -0.028 0.000 1.174 270 L HN 0.780 nan 8.230 nan 0.000 0.443 271 G N 1.462 110.284 108.800 0.037 0.000 2.975 271 G HA2 0.390 4.350 3.960 -0.000 0.000 0.291 271 G HA3 0.390 4.350 3.960 -0.000 0.000 0.291 271 G C 0.118 175.029 174.900 0.018 0.000 1.334 271 G CA -0.475 44.638 45.100 0.022 0.000 0.843 271 G HN 0.484 nan 8.290 nan 0.000 0.548 272 K N -0.529 119.879 120.400 0.013 0.000 2.439 272 K HA 0.012 4.332 4.320 -0.000 0.000 0.197 272 K C 0.617 177.229 176.600 0.019 0.000 1.041 272 K CA 0.925 57.217 56.287 0.009 0.000 0.970 272 K CB 0.040 32.543 32.500 0.004 0.000 0.773 272 K HN 0.340 nan 8.250 nan 0.000 0.479 273 N N -0.080 118.637 118.700 0.029 0.000 2.338 273 N HA 0.128 4.868 4.740 -0.000 0.000 0.251 273 N C 0.041 175.590 175.510 0.065 0.000 1.199 273 N CA 0.081 53.151 53.050 0.033 0.000 0.879 273 N CB 1.627 40.121 38.487 0.013 0.000 1.159 273 N HN 0.222 nan 8.380 nan 0.000 0.514 274 G N -0.041 108.829 108.800 0.116 0.000 2.520 274 G HA2 -0.293 3.667 3.960 -0.000 0.000 0.248 274 G HA3 -0.293 3.667 3.960 -0.000 0.000 0.248 274 G C -0.396 174.653 174.900 0.248 0.000 1.161 274 G CA -0.388 44.869 45.100 0.262 0.000 0.946 274 G HN 0.080 nan 8.290 nan 0.000 0.565 275 V N 1.868 121.912 119.914 0.217 0.000 2.540 275 V HA 0.365 4.485 4.120 -0.000 0.000 0.297 275 V C 1.449 177.589 176.094 0.077 0.000 1.024 275 V CA 1.863 64.257 62.300 0.157 0.000 1.105 275 V CB 1.246 33.106 31.823 0.061 0.000 0.938 275 V HN 0.884 nan 8.190 nan 0.000 0.482 276 E N 3.568 123.814 120.200 0.078 0.000 2.244 276 E HA 0.102 4.452 4.350 -0.000 0.000 0.196 276 E C 0.611 177.232 176.600 0.036 0.000 0.939 276 E CA 0.552 56.979 56.400 0.045 0.000 0.884 276 E CB 0.510 30.235 29.700 0.041 0.000 0.850 276 E HN 0.814 nan 8.360 nan 0.000 0.481 277 E N -0.534 119.696 120.200 0.050 0.000 2.321 277 E HA 0.323 4.673 4.350 -0.000 0.000 0.281 277 E C -1.370 175.267 176.600 0.061 0.000 0.910 277 E CA -0.579 55.847 56.400 0.043 0.000 0.770 277 E CB 0.990 30.713 29.700 0.038 0.000 1.225 277 E HN -0.062 nan 8.360 nan 0.000 0.417 278 R N 3.521 124.052 120.500 0.052 0.000 2.235 278 R HA 0.275 4.615 4.340 -0.000 0.000 0.338 278 R C -0.425 175.918 176.300 0.072 0.000 1.087 278 R CA -0.305 55.837 56.100 0.071 0.000 0.948 278 R CB 0.661 30.994 30.300 0.054 0.000 1.099 278 R HN 0.293 nan 8.270 nan 0.000 0.483 279 K N 0.783 121.235 120.400 0.085 0.000 2.126 279 K HA 0.147 4.467 4.320 -0.000 0.000 0.257 279 K C 0.321 176.977 176.600 0.093 0.000 1.007 279 K CA -0.378 55.955 56.287 0.077 0.000 0.928 279 K CB 1.190 33.733 32.500 0.073 0.000 1.013 279 K HN 0.276 nan 8.250 nan 0.000 0.473 280 S N 1.373 117.120 115.700 0.080 0.000 2.558 280 S HA -0.009 4.461 4.470 -0.000 0.000 0.288 280 S C 1.372 176.037 174.600 0.109 0.000 1.318 280 S CA -0.492 57.762 58.200 0.090 0.000 1.056 280 S CB 0.075 63.316 63.200 0.068 0.000 0.853 280 S HN 0.598 nan 8.310 nan 0.000 0.505 281 I N 2.432 123.084 120.570 0.137 0.000 2.830 281 I HA 0.330 4.500 4.170 -0.000 0.000 0.263 281 I C 1.194 177.370 176.117 0.099 0.000 1.230 281 I CA 0.436 61.819 61.300 0.138 0.000 1.480 281 I CB -1.237 36.870 38.000 0.178 0.000 1.095 281 I HN 0.864 nan 8.210 nan 0.000 0.455 282 G N 1.054 109.907 108.800 0.089 0.000 2.587 282 G HA2 -0.191 3.769 3.960 -0.000 0.000 0.212 282 G HA3 -0.191 3.769 3.960 -0.000 0.000 0.212 282 G C -0.254 174.687 174.900 0.068 0.000 1.327 282 G CA -0.231 44.911 45.100 0.071 0.000 0.898 282 G HN 0.299 nan 8.290 nan 0.000 0.551 283 T N 1.727 116.317 114.554 0.060 0.000 2.794 283 T HA 0.551 4.901 4.350 -0.000 0.000 0.296 283 T C 0.677 175.413 174.700 0.059 0.000 0.949 283 T CA -0.038 62.096 62.100 0.057 0.000 1.101 283 T CB 0.594 69.493 68.868 0.051 0.000 0.905 283 T HN 0.572 nan 8.240 nan 0.000 0.516 284 L N 2.870 124.128 121.223 0.058 0.000 2.334 284 L HA 0.470 4.810 4.340 -0.000 0.000 0.275 284 L C 1.207 178.116 176.870 0.065 0.000 1.036 284 L CA -1.006 53.870 54.840 0.059 0.000 0.807 284 L CB 1.421 43.509 42.059 0.048 0.000 1.231 284 L HN 0.735 nan 8.230 nan 0.000 0.438 285 S N 1.349 117.097 115.700 0.080 0.000 2.606 285 S HA 0.242 4.712 4.470 -0.000 0.000 0.257 285 S C 1.108 175.766 174.600 0.097 0.000 1.327 285 S CA 0.028 58.285 58.200 0.095 0.000 0.984 285 S CB 1.275 64.547 63.200 0.120 0.000 0.941 285 S HN 0.711 nan 8.310 nan 0.000 0.576 286 A N 0.812 123.695 122.820 0.105 0.000 1.873 286 A HA 0.043 4.363 4.320 -0.000 0.000 0.215 286 A C 1.909 179.553 177.584 0.100 0.000 1.186 286 A CA 1.481 53.570 52.037 0.088 0.000 0.616 286 A CB -1.302 17.749 19.000 0.084 0.000 0.823 286 A HN 0.951 nan 8.150 nan 0.000 0.442 287 F N 0.953 120.910 119.950 0.011 0.000 2.091 287 F HA -0.240 4.287 4.527 -0.000 0.000 0.299 287 F C 2.217 178.016 175.800 -0.002 0.000 1.103 287 F CA 2.429 60.431 58.000 0.004 0.000 1.228 287 F CB -0.214 38.786 39.000 0.000 0.000 0.984 287 F HN 0.379 nan 8.300 nan 0.000 0.477 288 E N -0.539 119.757 120.200 0.161 0.000 2.051 288 E HA -0.297 4.053 4.350 -0.000 0.000 0.192 288 E C 2.112 178.689 176.600 -0.039 0.000 0.991 288 E CA 1.334 57.774 56.400 0.066 0.000 0.799 288 E CB -0.311 29.453 29.700 0.106 0.000 0.748 288 E HN 0.381 nan 8.360 nan 0.000 0.449 289 Q N 1.233 121.024 119.800 -0.015 0.000 2.061 289 Q HA -0.240 4.100 4.340 -0.000 0.000 0.204 289 Q C 1.767 177.729 176.000 -0.064 0.000 0.984 289 Q CA 2.140 57.928 55.803 -0.024 0.000 0.846 289 Q CB -0.366 28.377 28.738 0.009 0.000 0.902 289 Q HN 0.149 nan 8.270 nan 0.000 0.421 290 N N -0.766 117.873 118.700 -0.102 0.000 2.069 290 N HA -0.172 4.568 4.740 -0.000 0.000 0.191 290 N C 1.468 176.864 175.510 -0.191 0.000 1.031 290 N CA 1.910 54.875 53.050 -0.143 0.000 0.852 290 N CB -0.460 37.918 38.487 -0.182 0.000 1.018 290 N HN 0.376 nan 8.380 nan 0.000 0.423 291 A N 0.227 122.870 122.820 -0.295 0.000 1.902 291 A HA -0.091 4.229 4.320 -0.000 0.000 0.217 291 A C 2.141 179.651 177.584 -0.123 0.000 1.181 291 A CA 1.351 53.224 52.037 -0.272 0.000 0.623 291 A CB -0.957 17.834 19.000 -0.349 0.000 0.818 291 A HN 0.419 nan 8.150 nan 0.000 0.443 292 L N 0.155 121.323 121.223 -0.093 0.000 1.989 292 L HA -0.176 4.164 4.340 -0.000 0.000 0.211 292 L C 2.151 179.007 176.870 -0.024 0.000 1.071 292 L CA 2.651 57.458 54.840 -0.056 0.000 0.749 292 L CB -0.853 41.135 42.059 -0.120 0.000 0.890 292 L HN 0.531 nan 8.230 nan 0.000 0.431 293 E N -0.591 119.593 120.200 -0.026 0.000 2.077 293 E HA -0.162 4.188 4.350 -0.000 0.000 0.193 293 E C 2.008 178.611 176.600 0.006 0.000 0.989 293 E CA 1.038 57.444 56.400 0.010 0.000 0.800 293 E CB -0.567 29.137 29.700 0.007 0.000 0.746 293 E HN 0.688 nan 8.360 nan 0.000 0.452 294 G N 1.246 110.030 108.800 -0.027 0.000 2.598 294 G HA2 -0.209 3.751 3.960 -0.000 0.000 0.215 294 G HA3 -0.209 3.751 3.960 -0.000 0.000 0.215 294 G C 1.518 176.413 174.900 -0.008 0.000 1.131 294 G CA 0.703 45.788 45.100 -0.027 0.000 0.785 294 G HN 0.252 nan 8.290 nan 0.000 0.539 295 M N -0.941 118.663 119.600 0.007 0.000 2.501 295 M HA 0.309 4.789 4.480 -0.000 0.000 0.261 295 M C 1.860 178.200 176.300 0.065 0.000 1.129 295 M CA 0.520 55.837 55.300 0.028 0.000 1.126 295 M CB -0.072 32.548 32.600 0.034 0.000 1.359 295 M HN -0.009 nan 8.290 nan 0.000 0.471 296 L N 2.012 123.284 121.223 0.083 0.000 2.079 296 L HA -0.186 4.154 4.340 -0.000 0.000 0.210 296 L C 1.822 178.749 176.870 0.095 0.000 1.081 296 L CA 1.901 56.812 54.840 0.118 0.000 0.752 296 L CB -1.126 41.005 42.059 0.121 0.000 0.896 296 L HN 0.349 nan 8.230 nan 0.000 0.433 297 D N -1.276 119.161 120.400 0.062 0.000 2.104 297 D HA -0.162 4.478 4.640 -0.000 0.000 0.194 297 D C 2.116 178.445 176.300 0.049 0.000 0.994 297 D CA 1.804 55.833 54.000 0.048 0.000 0.830 297 D CB -0.285 40.532 40.800 0.029 0.000 0.959 297 D HN 0.279 nan 8.370 nan 0.000 0.452 298 T N 1.277 115.855 114.554 0.041 0.000 2.652 298 T HA -0.179 4.171 4.350 -0.000 0.000 0.267 298 T C 1.891 176.624 174.700 0.056 0.000 1.039 298 T CA 0.748 62.867 62.100 0.031 0.000 1.153 298 T CB -0.493 68.386 68.868 0.018 0.000 0.863 298 T HN 0.015 nan 8.240 nan 0.000 0.428 299 L N 1.263 122.542 121.223 0.093 0.000 2.013 299 L HA -0.091 4.249 4.340 -0.000 0.000 0.212 299 L C 2.248 179.218 176.870 0.166 0.000 1.073 299 L CA 1.817 56.747 54.840 0.150 0.000 0.753 299 L CB -0.623 41.569 42.059 0.223 0.000 0.890 299 L HN 0.178 nan 8.230 nan 0.000 0.432 300 K N -0.842 119.643 120.400 0.142 0.000 2.057 300 K HA -0.203 4.117 4.320 -0.000 0.000 0.207 300 K C 2.129 178.786 176.600 0.095 0.000 1.049 300 K CA 1.567 57.930 56.287 0.127 0.000 0.931 300 K CB -0.142 32.418 32.500 0.100 0.000 0.714 300 K HN 0.231 nan 8.250 nan 0.000 0.440 301 K N 0.896 121.335 120.400 0.065 0.000 2.063 301 K HA -0.159 4.161 4.320 -0.000 0.000 0.208 301 K C 1.689 178.307 176.600 0.030 0.000 1.048 301 K CA 1.825 58.133 56.287 0.036 0.000 0.928 301 K CB -0.045 32.462 32.500 0.011 0.000 0.713 301 K HN 0.090 nan 8.250 nan 0.000 0.442 302 D N 0.495 120.918 120.400 0.039 0.000 2.123 302 D HA -0.147 4.493 4.640 -0.000 0.000 0.196 302 D C 1.802 178.140 176.300 0.065 0.000 0.992 302 D CA 1.114 55.130 54.000 0.026 0.000 0.833 302 D CB -0.123 40.695 40.800 0.029 0.000 0.954 302 D HN 0.194 nan 8.370 nan 0.000 0.455 303 I N 0.871 121.514 120.570 0.122 0.000 2.252 303 I HA -0.197 3.973 4.170 -0.000 0.000 0.245 303 I C 2.424 178.614 176.117 0.122 0.000 1.102 303 I CA 0.987 62.379 61.300 0.154 0.000 1.385 303 I CB -0.188 37.975 38.000 0.271 0.000 1.064 303 I HN -0.082 nan 8.210 nan 0.000 0.414 304 A N 0.501 123.383 122.820 0.104 0.000 1.969 304 A HA -0.180 4.140 4.320 -0.000 0.000 0.218 304 A C 2.235 179.869 177.584 0.083 0.000 1.169 304 A CA 1.217 53.307 52.037 0.088 0.000 0.635 304 A CB -0.738 18.302 19.000 0.067 0.000 0.810 304 A HN 0.360 nan 8.150 nan 0.000 0.445 305 L N 0.058 121.320 121.223 0.066 0.000 2.127 305 L HA -0.104 4.236 4.340 -0.000 0.000 0.211 305 L C 2.366 179.341 176.870 0.175 0.000 1.089 305 L CA 2.033 56.916 54.840 0.073 0.000 0.757 305 L CB -0.757 41.281 42.059 -0.035 0.000 0.899 305 L HN 0.338 nan 8.230 nan 0.000 0.434 306 G N -1.376 107.513 108.800 0.148 0.000 2.394 306 G HA2 -0.196 3.764 3.960 -0.000 0.000 0.214 306 G HA3 -0.196 3.764 3.960 -0.000 0.000 0.214 306 G C 1.364 176.366 174.900 0.170 0.000 1.176 306 G CA 0.644 45.838 45.100 0.157 0.000 0.786 306 G HN 0.525 nan 8.290 nan 0.000 0.533 307 E N 0.798 121.072 120.200 0.124 0.000 2.085 307 E HA -0.130 4.220 4.350 -0.000 0.000 0.194 307 E C 2.318 178.985 176.600 0.110 0.000 0.994 307 E CA 1.164 57.626 56.400 0.104 0.000 0.801 307 E CB -0.211 29.542 29.700 0.088 0.000 0.743 307 E HN 0.544 nan 8.360 nan 0.000 0.453 308 E N 0.373 120.646 120.200 0.122 0.000 2.097 308 E HA -0.215 4.135 4.350 -0.000 0.000 0.196 308 E C 1.864 178.543 176.600 0.132 0.000 1.000 308 E CA 1.049 57.514 56.400 0.109 0.000 0.804 308 E CB -0.247 29.521 29.700 0.113 0.000 0.740 308 E HN 0.208 nan 8.360 nan 0.000 0.454 309 F N 1.077 121.075 119.950 0.081 0.000 2.102 309 F HA -0.230 4.297 4.527 -0.000 0.000 0.298 309 F C 2.114 177.935 175.800 0.035 0.000 1.105 309 F CA 1.193 59.242 58.000 0.082 0.000 1.239 309 F CB -0.135 38.937 39.000 0.119 0.000 0.991 309 F HN -0.196 nan 8.300 nan 0.000 0.474 310 V N 0.470 120.465 119.914 0.135 0.000 2.270 310 V HA -0.296 3.824 4.120 -0.000 0.000 0.245 310 V C 1.058 177.125 176.094 -0.046 0.000 1.043 310 V CA 2.358 64.676 62.300 0.031 0.000 1.014 310 V CB -0.896 30.975 31.823 0.079 0.000 0.645 310 V HN 0.334 nan 8.190 nan 0.000 0.447 311 N N -0.258 118.435 118.700 -0.012 0.000 2.346 311 N HA 0.098 4.838 4.740 -0.000 0.000 0.225 311 N C -0.141 175.351 175.510 -0.030 0.000 1.144 311 N CA -0.317 52.723 53.050 -0.016 0.000 0.837 311 N CB 0.173 38.664 38.487 0.006 0.000 1.069 311 N HN 0.165 nan 8.380 nan 0.000 0.487 312 K N 0.000 120.361 120.400 -0.066 0.000 2.780 312 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 312 K CA 0.000 56.248 56.287 -0.065 0.000 0.838 312 K CB 0.000 32.457 32.500 -0.072 0.000 1.064 312 K HN 0.000 nan 8.250 nan 0.000 0.543