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 3hhp_1_C 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 0.000 176.305 176.300 0.009 0.000 1.140 1 M CA 0.000 55.301 55.300 0.001 0.000 0.988 1 M CB 0.000 32.595 32.600 -0.008 0.000 1.302 2 K N 2.699 123.107 120.400 0.014 0.000 2.376 2 K HA 0.831 5.151 4.320 0.001 0.000 0.257 2 K C -1.958 174.657 176.600 0.026 0.000 0.939 2 K CA -0.655 55.646 56.287 0.023 0.000 0.809 2 K CB 1.594 34.110 32.500 0.026 0.000 1.121 2 K HN 0.548 nan 8.250 nan 0.000 0.425 3 V N 3.047 122.980 119.914 0.033 0.000 2.417 3 V HA 0.583 4.703 4.120 0.001 0.000 0.291 3 V C -0.357 175.771 176.094 0.058 0.000 1.024 3 V CA -0.923 61.400 62.300 0.038 0.000 0.861 3 V CB 1.258 33.098 31.823 0.028 0.000 0.985 3 V HN 0.913 nan 8.190 nan 0.000 0.436 4 A N 4.688 127.546 122.820 0.064 0.000 2.304 4 A HA 0.830 5.151 4.320 0.001 0.000 0.323 4 A C -0.667 176.974 177.584 0.095 0.000 1.195 4 A CA -0.517 51.571 52.037 0.085 0.000 0.826 4 A CB 1.336 20.376 19.000 0.067 0.000 1.184 4 A HN 0.676 nan 8.150 nan 0.000 0.496 5 V N 4.151 124.133 119.914 0.114 0.000 2.357 5 V HA 0.324 4.445 4.120 0.001 0.000 0.284 5 V C -0.321 175.863 176.094 0.149 0.000 1.018 5 V CA -0.233 62.131 62.300 0.108 0.000 0.841 5 V CB 1.057 32.929 31.823 0.082 0.000 0.991 5 V HN 0.738 nan 8.190 nan 0.000 0.437 6 L N 4.462 125.778 121.223 0.154 0.000 2.272 6 L HA 0.735 5.075 4.340 0.001 0.000 0.289 6 L C 1.081 178.036 176.870 0.141 0.000 1.032 6 L CA -0.175 54.799 54.840 0.224 0.000 0.810 6 L CB 1.191 43.383 42.059 0.222 0.000 1.205 6 L HN 0.906 nan 8.230 nan 0.000 0.422 7 G N 2.090 110.947 108.800 0.095 0.000 2.141 7 G HA2 -0.213 3.747 3.960 0.001 0.000 0.195 7 G HA3 -0.213 3.747 3.960 0.001 0.000 0.195 7 G C 0.748 175.650 174.900 0.002 0.000 1.012 7 G CA 0.109 45.223 45.100 0.023 0.000 0.696 7 G HN 0.823 nan 8.290 nan 0.000 0.508 8 A N -0.434 122.385 122.820 -0.001 0.000 2.121 8 A HA 0.516 4.836 4.320 0.001 0.000 0.218 8 A C 2.512 180.080 177.584 -0.026 0.000 1.154 8 A CA 2.040 54.077 52.037 -0.000 0.000 0.679 8 A CB -0.263 18.747 19.000 0.018 0.000 0.795 8 A HN 1.776 nan 8.150 nan 0.000 0.458 9 A N -0.396 122.393 122.820 -0.052 0.000 2.178 9 A HA 0.461 4.781 4.320 0.001 0.000 0.211 9 A C 1.489 179.051 177.584 -0.037 0.000 1.157 9 A CA 0.708 52.714 52.037 -0.052 0.000 0.780 9 A CB -0.722 18.234 19.000 -0.074 0.000 0.828 9 A HN 0.636 nan 8.150 nan 0.000 0.476 10 G N -1.573 107.209 108.800 -0.030 0.000 2.651 10 G HA2 0.372 4.333 3.960 0.001 0.000 0.260 10 G HA3 0.372 4.333 3.960 0.001 0.000 0.260 10 G C 1.126 176.018 174.900 -0.013 0.000 1.216 10 G CA 0.024 45.112 45.100 -0.020 0.000 0.913 10 G HN 0.398 nan 8.290 nan 0.000 0.535 11 G N -0.522 108.272 108.800 -0.010 0.000 2.446 11 G HA2 -0.206 3.754 3.960 0.001 0.000 0.217 11 G HA3 -0.206 3.754 3.960 0.001 0.000 0.217 11 G C 1.691 176.590 174.900 -0.001 0.000 1.168 11 G CA 1.020 46.117 45.100 -0.006 0.000 0.771 11 G HN 0.504 nan 8.290 nan 0.000 0.551 12 I N 1.136 121.708 120.570 0.003 0.000 2.202 12 I HA -0.055 4.115 4.170 0.001 0.000 0.242 12 I C 3.101 179.224 176.117 0.010 0.000 1.091 12 I CA 1.008 62.314 61.300 0.009 0.000 1.368 12 I CB -0.474 37.534 38.000 0.013 0.000 1.058 12 I HN 0.250 nan 8.210 nan 0.000 0.410 13 G N -0.096 108.709 108.800 0.008 0.000 2.422 13 G HA2 -0.234 3.726 3.960 0.001 0.000 0.218 13 G HA3 -0.234 3.726 3.960 0.001 0.000 0.218 13 G C 1.579 176.483 174.900 0.007 0.000 1.146 13 G CA 0.394 45.501 45.100 0.012 0.000 0.769 13 G HN 0.403 nan 8.290 nan 0.000 0.547 14 Q N 0.058 119.857 119.800 -0.002 0.000 2.119 14 Q HA 0.053 4.394 4.340 0.001 0.000 0.201 14 Q C 3.013 179.012 176.000 -0.002 0.000 0.972 14 Q CA 1.057 56.856 55.803 -0.007 0.000 0.847 14 Q CB -0.195 28.535 28.738 -0.014 0.000 0.903 14 Q HN 0.487 nan 8.270 nan 0.000 0.433 15 A N 0.997 123.817 122.820 0.002 0.000 1.898 15 A HA -0.157 4.163 4.320 0.001 0.000 0.216 15 A C 2.050 179.639 177.584 0.008 0.000 1.181 15 A CA 1.001 53.040 52.037 0.004 0.000 0.620 15 A CB -0.560 18.443 19.000 0.005 0.000 0.819 15 A HN 0.332 nan 8.150 nan 0.000 0.442 16 L N -0.033 121.198 121.223 0.014 0.000 2.017 16 L HA -0.071 4.269 4.340 0.001 0.000 0.208 16 L C 2.628 179.509 176.870 0.018 0.000 1.073 16 L CA 2.296 57.148 54.840 0.020 0.000 0.745 16 L CB -0.887 41.189 42.059 0.028 0.000 0.894 16 L HN 0.335 nan 8.230 nan 0.000 0.432 17 A N -0.529 122.301 122.820 0.015 0.000 1.908 17 A HA -0.222 4.098 4.320 0.001 0.000 0.218 17 A C 2.268 179.855 177.584 0.006 0.000 1.181 17 A CA 2.027 54.072 52.037 0.013 0.000 0.627 17 A CB -1.099 17.906 19.000 0.008 0.000 0.818 17 A HN 0.536 nan 8.150 nan 0.000 0.445 18 L N -0.312 120.912 121.223 0.002 0.000 2.046 18 L HA -0.093 4.247 4.340 0.001 0.000 0.208 18 L C 2.217 179.089 176.870 0.003 0.000 1.077 18 L CA 1.766 56.607 54.840 0.000 0.000 0.747 18 L CB -0.443 41.615 42.059 -0.001 0.000 0.896 18 L HN 0.390 nan 8.230 nan 0.000 0.432 19 L N -1.318 119.908 121.223 0.005 0.000 2.156 19 L HA -0.166 4.175 4.340 0.001 0.000 0.208 19 L C 2.479 179.352 176.870 0.005 0.000 1.095 19 L CA 0.867 55.710 54.840 0.005 0.000 0.770 19 L CB -0.493 41.570 42.059 0.007 0.000 0.914 19 L HN 0.307 nan 8.230 nan 0.000 0.439 20 L N -0.102 121.125 121.223 0.007 0.000 2.093 20 L HA -0.198 4.142 4.340 0.001 0.000 0.208 20 L C 2.655 179.529 176.870 0.006 0.000 1.085 20 L CA 0.956 55.800 54.840 0.006 0.000 0.755 20 L CB -0.444 41.623 42.059 0.013 0.000 0.904 20 L HN 0.189 nan 8.230 nan 0.000 0.435 21 K N 0.633 121.037 120.400 0.007 0.000 2.097 21 K HA -0.158 4.162 4.320 0.001 0.000 0.206 21 K C 1.886 178.490 176.600 0.006 0.000 1.049 21 K CA 2.086 58.377 56.287 0.007 0.000 0.933 21 K CB -0.397 32.106 32.500 0.005 0.000 0.717 21 K HN 0.408 nan 8.250 nan 0.000 0.442 22 T N -2.425 112.132 114.554 0.005 0.000 3.065 22 T HA 0.109 4.459 4.350 0.001 0.000 0.252 22 T C 1.282 175.983 174.700 0.001 0.000 1.099 22 T CA 0.100 62.202 62.100 0.004 0.000 1.063 22 T CB 0.183 69.053 68.868 0.004 0.000 0.948 22 T HN 0.098 nan 8.240 nan 0.000 0.506 23 Q N -0.026 119.773 119.800 -0.001 0.000 2.245 23 Q HA 0.429 4.769 4.340 0.001 0.000 0.250 23 Q C 0.480 176.474 176.000 -0.009 0.000 0.830 23 Q CA -0.102 55.698 55.803 -0.006 0.000 0.950 23 Q CB 0.649 29.383 28.738 -0.007 0.000 1.124 23 Q HN 0.465 nan 8.270 nan 0.000 0.502 24 L N 3.622 124.840 121.223 -0.007 0.000 2.483 24 L HA 0.092 4.433 4.340 0.001 0.000 0.276 24 L C -1.998 174.867 176.870 -0.009 0.000 1.213 24 L CA -1.398 53.436 54.840 -0.010 0.000 0.843 24 L CB 0.016 42.072 42.059 -0.005 0.000 1.107 24 L HN -0.120 nan 8.230 nan 0.000 0.487 25 P HA -0.028 nan 4.420 nan 0.000 0.269 25 P C -0.480 176.817 177.300 -0.005 0.000 1.215 25 P CA -0.224 62.869 63.100 -0.010 0.000 0.780 25 P CB 0.605 32.297 31.700 -0.014 0.000 0.898 26 S N 1.605 117.304 115.700 -0.003 0.000 2.558 26 S HA 0.255 4.725 4.470 0.001 0.000 0.293 26 S C 1.475 176.076 174.600 0.001 0.000 1.292 26 S CA 1.180 59.381 58.200 0.000 0.000 1.063 26 S CB -1.320 61.880 63.200 0.000 0.000 0.831 26 S HN 0.907 nan 8.310 nan 0.000 0.499 27 G N 3.338 112.140 108.800 0.005 0.000 2.175 27 G HA2 -0.223 3.737 3.960 0.001 0.000 0.244 27 G HA3 -0.223 3.737 3.960 0.001 0.000 0.244 27 G C 0.284 175.188 174.900 0.008 0.000 0.982 27 G CA 0.206 45.310 45.100 0.006 0.000 0.641 27 G HN 0.928 nan 8.290 nan 0.000 0.527 28 S N -0.076 115.628 115.700 0.007 0.000 2.614 28 S HA 0.543 5.013 4.470 0.001 0.000 0.265 28 S C 0.157 174.767 174.600 0.017 0.000 1.303 28 S CA 0.193 58.399 58.200 0.009 0.000 1.000 28 S CB 1.859 65.062 63.200 0.005 0.000 0.935 28 S HN 0.583 nan 8.310 nan 0.000 0.551 29 E N 0.127 120.341 120.200 0.023 0.000 2.256 29 E HA 0.598 4.948 4.350 0.001 0.000 0.267 29 E C -1.837 174.788 176.600 0.042 0.000 0.892 29 E CA -0.747 55.675 56.400 0.035 0.000 0.775 29 E CB 1.162 30.888 29.700 0.044 0.000 1.207 29 E HN 0.316 nan 8.360 nan 0.000 0.420 30 L N 2.499 123.754 121.223 0.053 0.000 2.409 30 L HA 0.526 4.867 4.340 0.001 0.000 0.272 30 L C -1.525 175.402 176.870 0.095 0.000 0.980 30 L CA -0.193 54.684 54.840 0.060 0.000 0.826 30 L CB 2.038 44.122 42.059 0.042 0.000 1.268 30 L HN 0.450 nan 8.230 nan 0.000 0.407 31 S N 5.340 121.116 115.700 0.127 0.000 2.482 31 S HA 0.771 5.242 4.470 0.001 0.000 0.303 31 S C -0.760 173.964 174.600 0.207 0.000 1.091 31 S CA -0.571 57.759 58.200 0.216 0.000 1.057 31 S CB 1.330 64.691 63.200 0.268 0.000 1.031 31 S HN 0.539 nan 8.310 nan 0.000 0.485 32 L N 3.274 124.637 121.223 0.232 0.000 2.329 32 L HA 0.629 4.969 4.340 0.001 0.000 0.279 32 L C -1.130 175.924 176.870 0.307 0.000 1.014 32 L CA -0.908 54.041 54.840 0.182 0.000 0.814 32 L CB 1.304 43.403 42.059 0.066 0.000 1.257 32 L HN 0.726 nan 8.230 nan 0.000 0.424 33 Y N 2.557 122.940 120.300 0.138 0.000 2.470 33 Y HA 0.618 5.169 4.550 0.001 0.000 0.341 33 Y C -1.546 174.403 175.900 0.083 0.000 1.021 33 Y CA -0.656 57.531 58.100 0.146 0.000 1.025 33 Y CB 1.909 40.443 38.460 0.124 0.000 1.266 33 Y HN 0.596 nan 8.280 nan 0.000 0.448 34 D N 4.927 124.676 120.400 -1.086 0.000 2.745 34 D HA 0.076 4.716 4.640 0.001 0.000 0.221 34 D C -0.001 175.843 176.300 -0.760 0.000 1.237 34 D CA -0.422 53.072 54.000 -0.844 0.000 0.781 34 D CB 2.071 42.685 40.800 -0.310 0.000 1.575 34 D HN 0.808 nan 8.370 nan 0.000 0.482 35 I N 1.911 122.187 120.570 -0.489 0.000 2.423 35 I HA -0.081 4.090 4.170 0.001 0.000 0.254 35 I C 1.041 177.074 176.117 -0.140 0.000 1.151 35 I CA 1.076 62.256 61.300 -0.200 0.000 1.421 35 I CB -0.050 37.916 38.000 -0.056 0.000 1.079 35 I HN 0.497 nan 8.210 nan 0.000 0.431 36 A N 1.750 124.482 122.820 -0.148 0.000 2.520 36 A HA 0.141 4.462 4.320 0.001 0.000 0.245 36 A C -1.423 176.109 177.584 -0.087 0.000 1.072 36 A CA -0.772 51.209 52.037 -0.094 0.000 0.761 36 A CB -0.448 18.501 19.000 -0.085 0.000 1.004 36 A HN 0.245 nan 8.150 nan 0.000 0.499 37 P HA -0.080 nan 4.420 nan 0.000 0.230 37 P C 1.246 178.515 177.300 -0.052 0.000 1.158 37 P CA 0.598 63.670 63.100 -0.046 0.000 0.769 37 P CB 0.090 31.773 31.700 -0.028 0.000 0.807 38 V N 0.155 120.034 119.914 -0.057 0.000 2.913 38 V HA -0.162 3.958 4.120 0.001 0.000 0.260 38 V C 2.560 178.609 176.094 -0.074 0.000 1.098 38 V CA 2.463 64.727 62.300 -0.059 0.000 1.121 38 V CB -1.521 30.271 31.823 -0.052 0.000 0.714 38 V HN 0.176 nan 8.190 nan 0.000 0.487 39 T N 0.406 114.908 114.554 -0.087 0.000 2.720 39 T HA -0.101 4.250 4.350 0.001 0.000 0.268 39 T C -0.015 174.619 174.700 -0.111 0.000 1.037 39 T CA 2.043 64.085 62.100 -0.097 0.000 1.144 39 T CB -0.890 67.907 68.868 -0.118 0.000 0.864 39 T HN 0.487 nan 8.240 nan 0.000 0.444 40 P HA 0.017 nan 4.420 nan 0.000 0.216 40 P C 1.496 178.710 177.300 -0.143 0.000 1.150 40 P CA 1.287 64.284 63.100 -0.171 0.000 0.837 40 P CB -0.508 31.101 31.700 -0.151 0.000 0.786 41 G N -0.796 107.938 108.800 -0.109 0.000 2.464 41 G HA2 -0.147 3.813 3.960 0.001 0.000 0.217 41 G HA3 -0.147 3.813 3.960 0.001 0.000 0.217 41 G C 1.562 176.396 174.900 -0.110 0.000 1.138 41 G CA 0.251 45.288 45.100 -0.104 0.000 0.793 41 G HN 0.127 nan 8.290 nan 0.000 0.539 42 V N 1.651 121.508 119.914 -0.096 0.000 2.287 42 V HA -0.196 3.924 4.120 0.001 0.000 0.248 42 V C 3.314 179.349 176.094 -0.098 0.000 1.053 42 V CA 2.147 64.395 62.300 -0.086 0.000 1.027 42 V CB -0.850 30.932 31.823 -0.068 0.000 0.646 42 V HN 0.452 nan 8.190 nan 0.000 0.447 43 A N -0.460 122.295 122.820 -0.108 0.000 1.898 43 A HA -0.145 4.175 4.320 0.001 0.000 0.216 43 A C 2.385 179.886 177.584 -0.139 0.000 1.181 43 A CA 1.939 53.911 52.037 -0.110 0.000 0.620 43 A CB -0.664 18.258 19.000 -0.131 0.000 0.819 43 A HN 0.333 nan 8.150 nan 0.000 0.442 44 V N 0.826 120.639 119.914 -0.168 0.000 2.407 44 V HA -0.249 3.871 4.120 0.001 0.000 0.248 44 V C 2.442 178.284 176.094 -0.420 0.000 1.055 44 V CA 2.369 64.528 62.300 -0.233 0.000 1.049 44 V CB -0.730 30.978 31.823 -0.192 0.000 0.662 44 V HN 0.707 nan 8.190 nan 0.000 0.455 45 D N 0.479 120.692 120.400 -0.311 0.000 2.087 45 D HA -0.189 4.451 4.640 0.001 0.000 0.192 45 D C 2.029 178.198 176.300 -0.218 0.000 0.993 45 D CA 1.745 55.570 54.000 -0.292 0.000 0.828 45 D CB -0.318 40.394 40.800 -0.148 0.000 0.968 45 D HN 0.387 nan 8.370 nan 0.000 0.448 46 L N 0.608 121.753 121.223 -0.130 0.000 2.187 46 L HA -0.152 4.188 4.340 0.001 0.000 0.213 46 L C 2.544 179.387 176.870 -0.045 0.000 1.100 46 L CA 1.321 56.122 54.840 -0.066 0.000 0.765 46 L CB -0.540 41.493 42.059 -0.045 0.000 0.904 46 L HN 0.139 nan 8.230 nan 0.000 0.437 47 S N -1.930 113.723 115.700 -0.079 0.000 2.507 47 S HA -0.170 4.300 4.470 0.001 0.000 0.235 47 S C 1.563 176.241 174.600 0.128 0.000 0.988 47 S CA 0.606 58.806 58.200 0.001 0.000 0.944 47 S CB -0.650 62.541 63.200 -0.014 0.000 0.762 47 S HN 0.572 nan 8.310 nan 0.000 0.526 48 H N -0.088 118.974 119.070 -0.013 0.000 2.548 48 H HA 0.343 4.899 4.556 0.001 0.000 0.268 48 H C 0.095 175.418 175.328 -0.008 0.000 0.975 48 H CA -0.110 55.932 56.048 -0.010 0.000 1.195 48 H CB 0.148 29.903 29.762 -0.011 0.000 1.397 48 H HN 0.403 nan 8.280 nan 0.000 0.572 49 I N 3.864 124.498 120.570 0.107 0.000 2.441 49 I HA 0.061 4.231 4.170 0.001 0.000 0.287 49 I C -1.869 174.273 176.117 0.041 0.000 1.049 49 I CA -1.899 59.436 61.300 0.058 0.000 1.381 49 I CB 1.267 39.288 38.000 0.035 0.000 1.409 49 I HN -0.080 nan 8.210 nan 0.000 0.523 50 P HA 0.117 nan 4.420 nan 0.000 0.225 50 P C -0.619 176.690 177.300 0.014 0.000 1.830 50 P CA -0.191 62.921 63.100 0.019 0.000 1.051 50 P CB -0.306 31.400 31.700 0.011 0.000 1.929 51 T N -2.062 112.502 114.554 0.016 0.000 2.924 51 T HA 0.652 5.002 4.350 0.001 0.000 0.291 51 T C 0.273 174.981 174.700 0.012 0.000 1.045 51 T CA -1.037 61.070 62.100 0.012 0.000 1.015 51 T CB 1.800 70.674 68.868 0.010 0.000 1.103 51 T HN 0.075 nan 8.240 nan 0.000 0.496 52 A N 1.636 124.461 122.820 0.009 0.000 3.118 52 A HA 0.586 4.906 4.320 0.001 0.000 0.256 52 A C -0.166 177.425 177.584 0.011 0.000 1.667 52 A CA -0.530 51.513 52.037 0.010 0.000 1.338 52 A CB -1.044 17.960 19.000 0.007 0.000 1.127 52 A HN 0.763 nan 8.150 nan 0.000 0.634 53 V N 1.795 121.717 119.914 0.014 0.000 2.488 53 V HA 0.202 4.322 4.120 0.001 0.000 0.293 53 V C 0.066 176.172 176.094 0.020 0.000 1.027 53 V CA -0.845 61.464 62.300 0.015 0.000 0.862 53 V CB 1.622 33.453 31.823 0.013 0.000 1.008 53 V HN 0.743 nan 8.190 nan 0.000 0.428 54 K N 4.737 125.151 120.400 0.023 0.000 2.350 54 K HA 0.551 4.871 4.320 0.001 0.000 0.279 54 K C -0.876 175.742 176.600 0.031 0.000 1.027 54 K CA -0.136 56.168 56.287 0.027 0.000 0.969 54 K CB 0.923 33.443 32.500 0.033 0.000 0.954 54 K HN 0.697 nan 8.250 nan 0.000 0.474 55 I N 3.595 124.177 120.570 0.021 0.000 2.582 55 I HA 0.368 4.538 4.170 0.001 0.000 0.292 55 I C -1.385 174.724 176.117 -0.012 0.000 1.066 55 I CA -0.677 60.632 61.300 0.014 0.000 1.053 55 I CB 1.398 39.398 38.000 0.001 0.000 1.241 55 I HN 0.655 nan 8.210 nan 0.000 0.421 56 K N 4.655 125.048 120.400 -0.010 0.000 2.502 56 K HA 0.661 4.981 4.320 0.001 0.000 0.257 56 K C -0.903 175.546 176.600 -0.252 0.000 0.938 56 K CA -0.867 55.333 56.287 -0.145 0.000 0.819 56 K CB 2.423 34.875 32.500 -0.079 0.000 1.333 56 K HN 0.735 nan 8.250 nan 0.000 0.434 57 G N 1.286 109.761 108.800 -0.541 0.000 2.519 57 G HA2 0.806 4.766 3.960 0.001 0.000 0.307 57 G HA3 0.806 4.766 3.960 0.001 0.000 0.307 57 G C -1.462 172.906 174.900 -0.888 0.000 1.266 57 G CA -0.479 44.348 45.100 -0.455 0.000 0.970 57 G HN 0.323 nan 8.290 nan 0.000 0.481 58 F N 0.309 120.293 119.950 0.056 0.000 2.591 58 F HA 0.639 5.166 4.527 0.001 0.000 0.309 58 F C 0.596 176.427 175.800 0.051 0.000 1.098 58 F CA -0.671 57.389 58.000 0.101 0.000 0.937 58 F CB 2.728 41.849 39.000 0.201 0.000 1.250 58 F HN 0.700 nan 8.300 nan 0.000 0.447 59 S N 0.690 116.514 115.700 0.207 0.000 2.855 59 S HA 0.987 5.457 4.470 0.001 0.000 0.308 59 S C 0.126 174.833 174.600 0.179 0.000 1.077 59 S CA -0.401 57.825 58.200 0.043 0.000 0.896 59 S CB 1.169 64.359 63.200 -0.017 0.000 1.339 59 S HN 1.892 nan 8.310 nan 0.000 0.602 60 G N 0.475 109.336 108.800 0.101 0.000 2.693 60 G HA2 -0.177 3.783 3.960 0.001 0.000 0.226 60 G HA3 -0.177 3.783 3.960 0.001 0.000 0.226 60 G C -0.001 175.044 174.900 0.240 0.000 1.354 60 G CA 0.246 45.432 45.100 0.143 0.000 0.873 60 G HN 0.799 nan 8.290 nan 0.000 0.562 61 E N -0.178 120.135 120.200 0.188 0.000 2.447 61 E HA 0.102 4.452 4.350 0.001 0.000 0.195 61 E C 0.154 176.836 176.600 0.136 0.000 1.028 61 E CA 0.436 56.947 56.400 0.185 0.000 0.876 61 E CB 0.343 30.100 29.700 0.095 0.000 0.885 61 E HN 0.375 nan 8.360 nan 0.000 0.500 62 D N -0.003 120.457 120.400 0.100 0.000 2.427 62 D HA 0.216 4.856 4.640 0.001 0.000 0.226 62 D C 0.261 176.436 176.300 -0.208 0.000 1.076 62 D CA -0.340 53.630 54.000 -0.051 0.000 0.849 62 D CB 1.341 42.129 40.800 -0.021 0.000 1.052 62 D HN -0.017 nan 8.370 nan 0.000 0.515 63 A N 3.050 125.541 122.820 -0.548 0.000 2.206 63 A HA -0.023 4.297 4.320 0.001 0.000 0.211 63 A C 1.962 179.283 177.584 -0.437 0.000 1.158 63 A CA 0.737 52.267 52.037 -0.844 0.000 0.761 63 A CB -0.388 17.958 19.000 -1.090 0.000 0.801 63 A HN 0.621 nan 8.150 nan 0.000 0.473 64 T N 1.789 116.166 114.554 -0.294 0.000 2.620 64 T HA -0.160 4.191 4.350 0.001 0.000 0.267 64 T C -0.183 174.341 174.700 -0.294 0.000 1.044 64 T CA 2.165 64.127 62.100 -0.231 0.000 1.161 64 T CB -1.221 67.553 68.868 -0.157 0.000 0.862 64 T HN 0.525 nan 8.240 nan 0.000 0.438 65 P HA 0.089 nan 4.420 nan 0.000 0.221 65 P C 1.269 178.067 177.300 -0.836 0.000 1.150 65 P CA 1.199 63.915 63.100 -0.640 0.000 0.800 65 P CB -0.189 30.985 31.700 -0.876 0.000 0.787 66 A N -0.136 122.233 122.820 -0.753 0.000 1.968 66 A HA -0.029 4.291 4.320 0.001 0.000 0.217 66 A C 2.219 179.712 177.584 -0.152 0.000 1.169 66 A CA 0.970 52.806 52.037 -0.334 0.000 0.638 66 A CB -1.369 17.629 19.000 -0.003 0.000 0.812 66 A HN 0.145 nan 8.150 nan 0.000 0.446 67 L N -0.540 120.573 121.223 -0.183 0.000 2.418 67 L HA 0.066 4.407 4.340 0.001 0.000 0.218 67 L C 0.766 177.586 176.870 -0.084 0.000 1.125 67 L CA -0.110 54.667 54.840 -0.105 0.000 0.835 67 L CB -0.228 41.761 42.059 -0.118 0.000 0.953 67 L HN 0.263 nan 8.230 nan 0.000 0.454 68 E N 0.919 121.051 120.200 -0.112 0.000 2.415 68 E HA 0.190 4.541 4.350 0.001 0.000 0.260 68 E C 1.107 177.682 176.600 -0.042 0.000 1.016 68 E CA 0.826 57.180 56.400 -0.077 0.000 0.924 68 E CB 0.326 29.971 29.700 -0.092 0.000 0.961 68 E HN 0.291 nan 8.360 nan 0.000 0.459 69 G N 2.857 111.642 108.800 -0.025 0.000 2.155 69 G HA2 -0.286 3.675 3.960 0.001 0.000 0.257 69 G HA3 -0.286 3.675 3.960 0.001 0.000 0.257 69 G C 0.388 175.287 174.900 -0.000 0.000 0.983 69 G CA 0.192 45.286 45.100 -0.009 0.000 0.676 69 G HN 0.886 nan 8.290 nan 0.000 0.528 70 A N -0.190 122.629 122.820 -0.002 0.000 2.425 70 A HA 0.562 4.882 4.320 0.001 0.000 0.249 70 A C 1.105 178.700 177.584 0.018 0.000 1.084 70 A CA 0.714 52.758 52.037 0.011 0.000 0.781 70 A CB 0.371 19.380 19.000 0.014 0.000 1.019 70 A HN 0.237 nan 8.150 nan 0.000 0.490 71 D N 0.487 120.900 120.400 0.022 0.000 2.324 71 D HA 0.144 4.785 4.640 0.001 0.000 0.212 71 D C -0.196 176.126 176.300 0.036 0.000 0.984 71 D CA 1.090 55.105 54.000 0.024 0.000 0.885 71 D CB 0.588 41.396 40.800 0.014 0.000 0.996 71 D HN 0.255 nan 8.370 nan 0.000 0.505 72 V N 1.527 121.464 119.914 0.037 0.000 2.686 72 V HA 0.320 4.441 4.120 0.001 0.000 0.306 72 V C -0.403 175.729 176.094 0.063 0.000 1.065 72 V CA -0.800 61.531 62.300 0.051 0.000 0.894 72 V CB 2.867 34.701 31.823 0.020 0.000 1.004 72 V HN -0.252 nan 8.190 nan 0.000 0.424 73 V N 5.932 125.899 119.914 0.088 0.000 2.444 73 V HA 0.519 4.639 4.120 0.001 0.000 0.294 73 V C -0.445 175.715 176.094 0.110 0.000 1.022 73 V CA -0.458 61.895 62.300 0.087 0.000 0.850 73 V CB 1.706 33.575 31.823 0.076 0.000 0.992 73 V HN 0.648 nan 8.190 nan 0.000 0.426 74 L N 6.084 127.368 121.223 0.101 0.000 2.305 74 L HA 0.615 4.955 4.340 0.001 0.000 0.284 74 L C -0.611 176.314 176.870 0.092 0.000 1.013 74 L CA -0.372 54.532 54.840 0.106 0.000 0.819 74 L CB 1.762 43.881 42.059 0.099 0.000 1.227 74 L HN 0.498 nan 8.230 nan 0.000 0.417 75 I N 2.796 123.416 120.570 0.084 0.000 2.405 75 I HA 0.134 4.304 4.170 0.001 0.000 0.280 75 I C 0.675 176.824 176.117 0.052 0.000 1.027 75 I CA 0.024 61.367 61.300 0.073 0.000 1.161 75 I CB 1.636 39.676 38.000 0.067 0.000 1.300 75 I HN 0.667 nan 8.210 nan 0.000 0.463 76 S N 3.513 119.244 115.700 0.051 0.000 2.568 76 S HA 0.388 4.859 4.470 0.001 0.000 0.232 76 S C 0.771 175.385 174.600 0.024 0.000 0.975 76 S CA -0.515 57.704 58.200 0.032 0.000 0.949 76 S CB 0.367 63.585 63.200 0.030 0.000 0.829 76 S HN 0.574 nan 8.310 nan 0.000 0.479 77 A N 1.011 123.851 122.820 0.033 0.000 2.429 77 A HA 0.695 5.015 4.320 0.001 0.000 0.242 77 A C 1.008 178.592 177.584 -0.000 0.000 1.088 77 A CA 0.333 52.385 52.037 0.025 0.000 0.784 77 A CB -0.653 18.379 19.000 0.054 0.000 1.038 77 A HN 1.759 nan 8.150 nan 0.000 0.501 78 G N -1.863 106.931 108.800 -0.009 0.000 2.428 78 G HA2 0.485 4.446 3.960 0.001 0.000 0.681 78 G HA3 0.485 4.446 3.960 0.001 0.000 0.681 78 G C -0.559 174.326 174.900 -0.024 0.000 1.340 78 G CA -0.112 44.971 45.100 -0.028 0.000 0.915 78 G HN 2.225 nan 8.290 nan 0.000 0.645 79 V N -0.840 119.056 119.914 -0.030 0.000 2.966 79 V HA 0.999 5.119 4.120 0.001 0.000 0.317 79 V C 1.000 177.083 176.094 -0.018 0.000 1.070 79 V CA 0.159 62.446 62.300 -0.022 0.000 1.008 79 V CB 1.216 33.027 31.823 -0.021 0.000 1.070 79 V HN 2.618 nan 8.190 nan 0.000 0.457 80 A N 2.063 124.875 122.820 -0.014 0.000 2.249 80 A HA 0.579 4.899 4.320 0.001 0.000 0.281 80 A C 0.534 178.113 177.584 -0.008 0.000 1.127 80 A CA -0.761 51.270 52.037 -0.010 0.000 0.833 80 A CB 0.155 19.149 19.000 -0.009 0.000 1.140 80 A HN 0.984 nan 8.150 nan 0.000 0.502 81 R N 0.289 120.786 120.500 -0.005 0.000 2.502 81 R HA 0.121 4.462 4.340 0.001 0.000 0.292 81 R C -0.444 175.854 176.300 -0.003 0.000 0.998 81 R CA 0.698 56.797 56.100 -0.002 0.000 1.056 81 R CB 0.120 30.420 30.300 -0.000 0.000 0.939 81 R HN 0.636 nan 8.270 nan 0.000 0.411 82 K N 4.858 125.257 120.400 -0.002 0.000 2.238 82 K HA 0.401 4.721 4.320 0.001 0.000 0.239 82 K C -2.400 174.201 176.600 0.001 0.000 0.987 82 K CA -2.065 54.221 56.287 -0.002 0.000 0.857 82 K CB 1.213 33.711 32.500 -0.003 0.000 1.154 82 K HN 0.383 nan 8.250 nan 0.000 0.439 83 P HA -0.063 nan 4.420 nan 0.000 0.264 83 P C 0.466 177.768 177.300 0.004 0.000 1.183 83 P CA 1.087 64.188 63.100 0.002 0.000 0.763 83 P CB 0.283 31.983 31.700 0.001 0.000 0.807 84 G N 1.795 110.597 108.800 0.005 0.000 2.159 84 G HA2 -0.287 3.673 3.960 0.001 0.000 0.256 84 G HA3 -0.287 3.673 3.960 0.001 0.000 0.256 84 G C 0.074 174.980 174.900 0.010 0.000 0.977 84 G CA -0.156 44.948 45.100 0.007 0.000 0.652 84 G HN 0.526 nan 8.290 nan 0.000 0.531 85 M N 1.844 121.450 119.600 0.009 0.000 2.205 85 M HA 0.437 4.917 4.480 0.001 0.000 0.344 85 M C 0.209 176.518 176.300 0.014 0.000 1.085 85 M CA -0.778 54.530 55.300 0.013 0.000 1.001 85 M CB 0.933 33.539 32.600 0.010 0.000 1.626 85 M HN 0.380 nan 8.290 nan 0.000 0.442 86 D N 3.233 123.645 120.400 0.019 0.000 2.506 86 D HA 0.239 4.879 4.640 0.001 0.000 0.272 86 D C 0.629 176.946 176.300 0.028 0.000 1.214 86 D CA -0.271 53.740 54.000 0.020 0.000 1.067 86 D CB 0.612 41.424 40.800 0.019 0.000 1.117 86 D HN 0.566 nan 8.370 nan 0.000 0.578 87 R N -0.534 119.982 120.500 0.026 0.000 2.075 87 R HA -0.072 4.269 4.340 0.001 0.000 0.232 87 R C 2.273 178.615 176.300 0.071 0.000 1.126 87 R CA 1.602 57.723 56.100 0.035 0.000 0.963 87 R CB -0.631 29.678 30.300 0.016 0.000 0.858 87 R HN 0.624 nan 8.270 nan 0.000 0.435 88 S N 1.295 117.036 115.700 0.067 0.000 2.382 88 S HA -0.161 4.309 4.470 0.001 0.000 0.228 88 S C 1.400 176.087 174.600 0.146 0.000 1.027 88 S CA 1.432 59.701 58.200 0.116 0.000 0.991 88 S CB -0.251 62.995 63.200 0.078 0.000 0.823 88 S HN 0.194 nan 8.310 nan 0.000 0.469 89 D N 1.401 121.853 120.400 0.086 0.000 2.144 89 D HA 0.006 4.646 4.640 0.001 0.000 0.200 89 D C 1.866 178.193 176.300 0.044 0.000 0.978 89 D CA 0.735 54.773 54.000 0.063 0.000 0.833 89 D CB -0.413 40.410 40.800 0.039 0.000 0.961 89 D HN 0.362 nan 8.370 nan 0.000 0.470 90 L N 0.078 121.331 121.223 0.051 0.000 2.056 90 L HA -0.073 4.267 4.340 0.001 0.000 0.207 90 L C 2.086 178.956 176.870 0.000 0.000 1.078 90 L CA 1.194 56.047 54.840 0.022 0.000 0.749 90 L CB -0.599 41.476 42.059 0.027 0.000 0.901 90 L HN -0.074 nan 8.230 nan 0.000 0.433 91 F N 0.526 120.441 119.950 -0.059 0.000 2.102 91 F HA -0.246 4.281 4.527 0.001 0.000 0.298 91 F C 2.352 178.065 175.800 -0.145 0.000 1.105 91 F CA 2.043 59.983 58.000 -0.100 0.000 1.239 91 F CB -0.644 38.303 39.000 -0.089 0.000 0.991 91 F HN 0.332 nan 8.300 nan 0.000 0.474 92 N N 0.258 118.819 118.700 -0.232 0.000 2.069 92 N HA -0.193 4.547 4.740 0.001 0.000 0.191 92 N C 1.754 177.096 175.510 -0.281 0.000 1.031 92 N CA 2.170 55.079 53.050 -0.236 0.000 0.852 92 N CB -0.540 38.001 38.487 0.091 0.000 1.018 92 N HN 0.224 nan 8.380 nan 0.000 0.423 93 V N 0.904 120.719 119.914 -0.164 0.000 2.295 93 V HA -0.207 3.914 4.120 0.001 0.000 0.246 93 V C 1.943 177.923 176.094 -0.189 0.000 1.049 93 V CA 1.720 63.952 62.300 -0.114 0.000 1.024 93 V CB -0.708 31.080 31.823 -0.058 0.000 0.648 93 V HN 0.445 nan 8.190 nan 0.000 0.447 94 N N 0.408 118.945 118.700 -0.272 0.000 2.188 94 N HA -0.072 4.668 4.740 0.001 0.000 0.184 94 N C 1.880 177.143 175.510 -0.411 0.000 1.018 94 N CA 1.530 54.416 53.050 -0.274 0.000 0.858 94 N CB -0.512 37.849 38.487 -0.210 0.000 0.989 94 N HN 0.480 nan 8.380 nan 0.000 0.426 95 A N 0.628 122.970 122.820 -0.795 0.000 1.908 95 A HA -0.030 4.290 4.320 0.001 0.000 0.218 95 A C 2.357 179.585 177.584 -0.594 0.000 1.181 95 A CA 1.957 53.358 52.037 -1.059 0.000 0.627 95 A CB -1.159 16.476 19.000 -2.275 0.000 0.818 95 A HN 0.357 nan 8.150 nan 0.000 0.445 96 G N -0.380 108.251 108.800 -0.281 0.000 2.421 96 G HA2 -0.090 3.871 3.960 0.001 0.000 0.217 96 G HA3 -0.090 3.871 3.960 0.001 0.000 0.217 96 G C 1.499 176.418 174.900 0.030 0.000 1.143 96 G CA 0.960 46.133 45.100 0.123 0.000 0.784 96 G HN 0.472 nan 8.290 nan 0.000 0.541 97 I N 0.379 120.920 120.570 -0.048 0.000 2.179 97 I HA -0.150 4.020 4.170 0.001 0.000 0.242 97 I C 2.747 178.859 176.117 -0.008 0.000 1.088 97 I CA 0.524 61.815 61.300 -0.015 0.000 1.357 97 I CB -0.175 37.809 38.000 -0.027 0.000 1.051 97 I HN 0.015 nan 8.210 nan 0.000 0.409 98 V N 1.076 120.957 119.914 -0.055 0.000 2.343 98 V HA -0.316 3.805 4.120 0.001 0.000 0.247 98 V C 2.518 178.617 176.094 0.008 0.000 1.051 98 V CA 2.048 64.329 62.300 -0.032 0.000 1.036 98 V CB -0.720 31.059 31.823 -0.074 0.000 0.654 98 V HN 0.441 nan 8.190 nan 0.000 0.451 99 K N 0.774 121.197 120.400 0.037 0.000 2.026 99 K HA -0.279 4.041 4.320 0.001 0.000 0.208 99 K C 2.145 178.779 176.600 0.057 0.000 1.048 99 K CA 2.043 58.383 56.287 0.089 0.000 0.929 99 K CB -0.348 32.280 32.500 0.213 0.000 0.713 99 K HN 0.479 nan 8.250 nan 0.000 0.439 100 N N 1.207 119.939 118.700 0.052 0.000 2.069 100 N HA -0.187 4.553 4.740 0.001 0.000 0.191 100 N C 1.775 177.294 175.510 0.015 0.000 1.031 100 N CA 1.715 54.785 53.050 0.033 0.000 0.852 100 N CB -0.311 38.199 38.487 0.038 0.000 1.018 100 N HN 0.305 nan 8.380 nan 0.000 0.423 101 L N -0.257 120.978 121.223 0.020 0.000 2.156 101 L HA -0.015 4.325 4.340 0.001 0.000 0.208 101 L C 2.303 179.174 176.870 0.001 0.000 1.095 101 L CA 0.406 55.248 54.840 0.004 0.000 0.770 101 L CB -0.198 41.882 42.059 0.034 0.000 0.914 101 L HN 0.010 nan 8.230 nan 0.000 0.439 102 V N -0.435 119.491 119.914 0.020 0.000 2.515 102 V HA -0.257 3.863 4.120 0.001 0.000 0.250 102 V C 2.389 178.495 176.094 0.019 0.000 1.058 102 V CA 1.424 63.740 62.300 0.027 0.000 1.064 102 V CB -0.514 31.332 31.823 0.039 0.000 0.675 102 V HN 0.497 nan 8.190 nan 0.000 0.461 103 Q N -0.354 119.454 119.800 0.012 0.000 2.084 103 Q HA -0.258 4.082 4.340 0.001 0.000 0.202 103 Q C 2.386 178.379 176.000 -0.011 0.000 0.978 103 Q CA 1.716 57.521 55.803 0.004 0.000 0.844 103 Q CB -0.200 28.540 28.738 0.003 0.000 0.898 103 Q HN 0.701 nan 8.270 nan 0.000 0.426 104 Q N -0.112 119.671 119.800 -0.029 0.000 2.079 104 Q HA -0.124 4.217 4.340 0.001 0.000 0.200 104 Q C 2.298 178.267 176.000 -0.050 0.000 0.974 104 Q CA 1.326 57.094 55.803 -0.058 0.000 0.840 104 Q CB -0.079 28.593 28.738 -0.110 0.000 0.898 104 Q HN 0.218 nan 8.270 nan 0.000 0.430 105 V N 1.338 121.233 119.914 -0.031 0.000 2.287 105 V HA -0.306 3.814 4.120 0.001 0.000 0.248 105 V C 2.344 178.440 176.094 0.003 0.000 1.053 105 V CA 1.939 64.233 62.300 -0.011 0.000 1.027 105 V CB -0.987 30.847 31.823 0.019 0.000 0.646 105 V HN 0.408 nan 8.190 nan 0.000 0.447 106 A N 0.871 123.699 122.820 0.013 0.000 1.978 106 A HA -0.262 4.058 4.320 0.001 0.000 0.220 106 A C 2.235 179.824 177.584 0.008 0.000 1.170 106 A CA 2.194 54.244 52.037 0.022 0.000 0.636 106 A CB -0.422 18.596 19.000 0.029 0.000 0.810 106 A HN 0.777 nan 8.150 nan 0.000 0.448 107 K N -1.925 118.471 120.400 -0.007 0.000 2.243 107 K HA 0.050 4.371 4.320 0.001 0.000 0.201 107 K C 1.432 178.019 176.600 -0.021 0.000 1.051 107 K CA 1.670 57.949 56.287 -0.014 0.000 0.970 107 K CB -0.274 32.213 32.500 -0.021 0.000 0.755 107 K HN 0.215 nan 8.250 nan 0.000 0.465 108 T N 0.167 114.704 114.554 -0.029 0.000 3.046 108 T HA 0.057 4.407 4.350 0.001 0.000 0.242 108 T C 0.828 175.512 174.700 -0.026 0.000 1.018 108 T CA 0.598 62.674 62.100 -0.039 0.000 1.131 108 T CB 0.231 69.058 68.868 -0.068 0.000 0.904 108 T HN 0.546 nan 8.240 nan 0.000 0.459 109 C N 1.713 121.004 119.300 -0.015 0.000 3.471 109 C HA 0.486 4.947 4.460 0.001 0.000 0.191 109 C C -1.928 173.071 174.990 0.015 0.000 1.480 109 C CA -1.747 57.270 59.018 -0.002 0.000 1.281 109 C CB 0.174 27.911 27.740 -0.003 0.000 1.898 109 C HN 0.196 nan 8.230 nan 0.000 0.533 110 P HA -0.049 nan 4.420 nan 0.000 0.229 110 P C 1.028 178.349 177.300 0.034 0.000 1.160 110 P CA 1.354 64.473 63.100 0.030 0.000 0.777 110 P CB 0.176 31.892 31.700 0.027 0.000 0.814 111 K N -0.356 120.059 120.400 0.025 0.000 2.444 111 K HA 0.262 4.583 4.320 0.001 0.000 0.193 111 K C 1.050 177.673 176.600 0.037 0.000 1.024 111 K CA -0.271 56.031 56.287 0.025 0.000 1.077 111 K CB 0.124 32.633 32.500 0.015 0.000 0.833 111 K HN 0.077 nan 8.250 nan 0.000 0.517 112 A N 0.812 123.660 122.820 0.046 0.000 2.366 112 A HA 0.139 4.459 4.320 0.001 0.000 0.249 112 A C 0.077 177.722 177.584 0.102 0.000 1.084 112 A CA -0.502 51.573 52.037 0.063 0.000 0.794 112 A CB 0.316 19.352 19.000 0.059 0.000 1.034 112 A HN 0.301 nan 8.150 nan 0.000 0.491 113 C N 1.114 120.496 119.300 0.136 0.000 2.593 113 C HA 0.454 4.914 4.460 0.001 0.000 0.409 113 C C 0.314 175.454 174.990 0.250 0.000 1.304 113 C CA 0.093 59.259 59.018 0.247 0.000 2.007 113 C CB -1.401 26.503 27.740 0.272 0.000 2.614 113 C HN 0.562 nan 8.230 nan 0.000 0.585 114 I N 2.924 123.691 120.570 0.327 0.000 2.418 114 I HA 0.473 4.643 4.170 0.001 0.000 0.287 114 I C 0.625 176.966 176.117 0.374 0.000 1.008 114 I CA 0.148 61.609 61.300 0.269 0.000 1.104 114 I CB 1.343 39.462 38.000 0.197 0.000 1.264 114 I HN 0.791 nan 8.210 nan 0.000 0.438 115 G N 7.473 116.450 108.800 0.295 0.000 2.468 115 G HA2 0.557 4.518 3.960 0.001 0.000 0.315 115 G HA3 0.557 4.518 3.960 0.001 0.000 0.315 115 G C -0.430 174.554 174.900 0.140 0.000 1.203 115 G CA -0.373 44.889 45.100 0.270 0.000 0.962 115 G HN 0.361 nan 8.290 nan 0.000 0.476 116 I N 4.190 124.823 120.570 0.104 0.000 2.322 116 I HA 0.208 4.378 4.170 0.001 0.000 0.292 116 I C 0.897 177.007 176.117 -0.012 0.000 1.060 116 I CA -0.254 61.075 61.300 0.049 0.000 1.309 116 I CB 1.094 39.124 38.000 0.050 0.000 1.415 116 I HN 0.469 nan 8.210 nan 0.000 0.492 117 I N 3.489 124.057 120.570 -0.003 0.000 2.731 117 I HA -0.043 4.127 4.170 0.001 0.000 0.260 117 I C 1.058 177.176 176.117 0.000 0.000 1.138 117 I CA 0.531 61.820 61.300 -0.017 0.000 1.461 117 I CB -0.024 37.978 38.000 0.004 0.000 1.128 117 I HN 0.480 nan 8.210 nan 0.000 0.438 118 T N 3.407 117.962 114.554 0.002 0.000 2.849 118 T HA -0.037 4.314 4.350 0.001 0.000 0.289 118 T C 0.297 174.994 174.700 -0.005 0.000 1.010 118 T CA 0.239 62.335 62.100 -0.006 0.000 1.161 118 T CB -0.227 68.628 68.868 -0.021 0.000 0.989 118 T HN 0.153 nan 8.240 nan 0.000 0.523 119 N N 4.199 122.901 118.700 0.004 0.000 2.515 119 N HA 0.293 5.033 4.740 0.001 0.000 0.279 119 N C -2.445 173.075 175.510 0.017 0.000 1.164 119 N CA -1.468 51.591 53.050 0.016 0.000 0.982 119 N CB 1.113 39.609 38.487 0.015 0.000 1.170 119 N HN 0.347 nan 8.380 nan 0.000 0.474 120 P HA 0.164 nan 4.420 nan 0.000 0.291 120 P C 0.954 178.247 177.300 -0.012 0.000 1.340 120 P CA -0.343 62.768 63.100 0.019 0.000 0.799 120 P CB 0.995 32.708 31.700 0.023 0.000 0.917 121 V N 3.056 122.957 119.914 -0.021 0.000 2.370 121 V HA -0.315 3.805 4.120 0.001 0.000 0.252 121 V C 2.034 177.973 176.094 -0.258 0.000 1.068 121 V CA 1.998 64.234 62.300 -0.108 0.000 1.061 121 V CB -1.037 30.706 31.823 -0.134 0.000 0.656 121 V HN 0.508 nan 8.190 nan 0.000 0.455 122 N N -0.175 118.322 118.700 -0.338 0.000 2.205 122 N HA -0.132 4.609 4.740 0.001 0.000 0.186 122 N C 1.834 177.308 175.510 -0.060 0.000 1.015 122 N CA 1.962 54.774 53.050 -0.396 0.000 0.862 122 N CB -0.471 37.884 38.487 -0.220 0.000 0.986 122 N HN 0.511 nan 8.380 nan 0.000 0.429 123 T N -0.394 114.135 114.554 -0.042 0.000 2.983 123 T HA -0.030 4.320 4.350 0.001 0.000 0.250 123 T C 2.051 176.741 174.700 -0.016 0.000 1.037 123 T CA 1.475 63.578 62.100 0.005 0.000 1.142 123 T CB -0.379 68.540 68.868 0.085 0.000 0.876 123 T HN 0.473 nan 8.240 nan 0.000 0.455 124 T N 0.926 115.469 114.554 -0.018 0.000 2.915 124 T HA -0.031 4.319 4.350 0.001 0.000 0.269 124 T C 1.998 176.667 174.700 -0.051 0.000 1.071 124 T CA 0.633 62.706 62.100 -0.046 0.000 1.132 124 T CB -0.827 68.009 68.868 -0.053 0.000 0.878 124 T HN 0.151 nan 8.240 nan 0.000 0.479 125 V N 1.740 121.630 119.914 -0.040 0.000 2.515 125 V HA 0.016 4.136 4.120 0.001 0.000 0.250 125 V C 3.151 179.070 176.094 -0.290 0.000 1.058 125 V CA 1.343 63.613 62.300 -0.049 0.000 1.064 125 V CB -1.218 30.685 31.823 0.135 0.000 0.675 125 V HN 0.678 nan 8.190 nan 0.000 0.461 126 A N -0.100 122.444 122.820 -0.460 0.000 1.930 126 A HA -0.115 4.206 4.320 0.001 0.000 0.217 126 A C 2.157 179.623 177.584 -0.197 0.000 1.175 126 A CA 1.466 53.156 52.037 -0.578 0.000 0.627 126 A CB -0.437 18.294 19.000 -0.449 0.000 0.815 126 A HN 0.493 nan 8.150 nan 0.000 0.443 127 I N -0.199 120.315 120.570 -0.092 0.000 2.179 127 I HA -0.304 3.866 4.170 0.001 0.000 0.242 127 I C 2.986 179.096 176.117 -0.012 0.000 1.088 127 I CA 1.164 62.464 61.300 0.001 0.000 1.357 127 I CB -0.344 37.663 38.000 0.012 0.000 1.051 127 I HN 0.363 nan 8.210 nan 0.000 0.409 128 A N 0.650 123.454 122.820 -0.028 0.000 1.902 128 A HA -0.154 4.166 4.320 0.001 0.000 0.217 128 A C 2.528 180.097 177.584 -0.024 0.000 1.181 128 A CA 1.846 53.885 52.037 0.004 0.000 0.623 128 A CB -0.824 18.200 19.000 0.041 0.000 0.818 128 A HN 0.442 nan 8.150 nan 0.000 0.443 129 A N -0.519 122.253 122.820 -0.080 0.000 1.933 129 A HA -0.125 4.196 4.320 0.001 0.000 0.218 129 A C 1.961 179.356 177.584 -0.313 0.000 1.175 129 A CA 2.057 53.917 52.037 -0.296 0.000 0.628 129 A CB -0.441 18.485 19.000 -0.123 0.000 0.814 129 A HN 0.524 nan 8.150 nan 0.000 0.444 130 E N -0.209 119.908 120.200 -0.138 0.000 2.072 130 E HA -0.106 4.245 4.350 0.001 0.000 0.191 130 E C 1.862 178.425 176.600 -0.063 0.000 0.985 130 E CA 1.362 57.711 56.400 -0.084 0.000 0.801 130 E CB -0.321 29.369 29.700 -0.017 0.000 0.750 130 E HN 0.248 nan 8.360 nan 0.000 0.452 131 V N 0.544 120.438 119.914 -0.033 0.000 2.295 131 V HA -0.265 3.856 4.120 0.001 0.000 0.246 131 V C 2.371 178.462 176.094 -0.005 0.000 1.049 131 V CA 1.769 64.065 62.300 -0.006 0.000 1.024 131 V CB -0.464 31.369 31.823 0.017 0.000 0.648 131 V HN 0.310 nan 8.190 nan 0.000 0.447 132 L N -0.767 120.451 121.223 -0.009 0.000 2.141 132 L HA -0.166 4.174 4.340 0.001 0.000 0.209 132 L C 2.546 179.453 176.870 0.062 0.000 1.094 132 L CA 1.542 56.417 54.840 0.058 0.000 0.763 132 L CB -0.551 41.616 42.059 0.181 0.000 0.908 132 L HN 0.274 nan 8.230 nan 0.000 0.437 133 K N 0.278 120.648 120.400 -0.050 0.000 2.057 133 K HA -0.156 4.165 4.320 0.001 0.000 0.206 133 K C 2.117 178.725 176.600 0.014 0.000 1.050 133 K CA 1.267 57.548 56.287 -0.011 0.000 0.935 133 K CB -0.029 32.403 32.500 -0.112 0.000 0.715 133 K HN 0.210 nan 8.250 nan 0.000 0.439 134 K N 0.320 120.717 120.400 -0.005 0.000 2.211 134 K HA -0.064 4.256 4.320 0.001 0.000 0.203 134 K C 1.854 178.462 176.600 0.013 0.000 1.050 134 K CA 1.117 57.406 56.287 0.003 0.000 0.945 134 K CB 0.025 32.522 32.500 -0.005 0.000 0.732 134 K HN 0.106 nan 8.250 nan 0.000 0.451 135 A N 0.400 123.233 122.820 0.022 0.000 2.208 135 A HA 0.176 4.496 4.320 0.001 0.000 0.209 135 A C 1.420 179.024 177.584 0.034 0.000 1.161 135 A CA 0.746 52.798 52.037 0.025 0.000 0.782 135 A CB -0.355 18.663 19.000 0.030 0.000 0.816 135 A HN 0.384 nan 8.150 nan 0.000 0.477 136 G N -1.202 107.624 108.800 0.045 0.000 2.160 136 G HA2 -0.227 3.734 3.960 0.001 0.000 0.251 136 G HA3 -0.227 3.734 3.960 0.001 0.000 0.251 136 G C 0.722 175.661 174.900 0.064 0.000 1.008 136 G CA 0.940 46.071 45.100 0.051 0.000 0.724 136 G HN 1.648 nan 8.290 nan 0.000 0.514 137 V N -3.477 116.490 119.914 0.089 0.000 3.253 137 V HA 0.553 4.673 4.120 0.001 0.000 0.320 137 V C 0.717 176.888 176.094 0.128 0.000 1.442 137 V CA -0.492 61.859 62.300 0.084 0.000 1.097 137 V CB -0.378 31.484 31.823 0.065 0.000 1.008 137 V HN 0.596 nan 8.190 nan 0.000 0.463 138 Y N 2.520 122.827 120.300 0.011 0.000 2.526 138 Y HA 0.493 5.044 4.550 0.001 0.000 0.330 138 Y C -0.162 175.738 175.900 -0.001 0.000 1.156 138 Y CA -0.356 57.751 58.100 0.012 0.000 1.419 138 Y CB 0.700 39.172 38.460 0.020 0.000 1.250 138 Y HN 0.413 nan 8.280 nan 0.000 0.540 139 D N 5.704 125.810 120.400 -0.490 0.000 2.549 139 D HA 0.148 4.789 4.640 0.001 0.000 0.251 139 D C 0.251 176.051 176.300 -0.833 0.000 1.153 139 D CA -0.612 53.062 54.000 -0.545 0.000 0.861 139 D CB 1.197 41.862 40.800 -0.224 0.000 1.207 139 D HN 0.758 nan 8.370 nan 0.000 0.543 140 K N 2.379 122.229 120.400 -0.918 0.000 2.439 140 K HA -0.000 4.320 4.320 0.001 0.000 0.197 140 K C 0.448 176.811 176.600 -0.396 0.000 1.041 140 K CA 0.691 56.575 56.287 -0.671 0.000 0.970 140 K CB -0.027 32.234 32.500 -0.399 0.000 0.773 140 K HN 0.226 nan 8.250 nan 0.000 0.479 141 N N 0.698 119.204 118.700 -0.322 0.000 2.461 141 N HA 0.017 4.758 4.740 0.001 0.000 0.188 141 N C 0.488 175.836 175.510 -0.270 0.000 1.134 141 N CA 0.265 53.171 53.050 -0.240 0.000 0.878 141 N CB 0.269 38.685 38.487 -0.118 0.000 0.972 141 N HN 0.218 nan 8.380 nan 0.000 0.456 142 K N 0.343 120.575 120.400 -0.281 0.000 2.447 142 K HA 0.179 4.499 4.320 0.001 0.000 0.205 142 K C -0.915 175.610 176.600 -0.125 0.000 1.059 142 K CA -0.192 56.045 56.287 -0.084 0.000 1.065 142 K CB 0.875 33.382 32.500 0.011 0.000 0.885 142 K HN -0.005 nan 8.250 nan 0.000 0.545 143 L N 0.857 121.857 121.223 -0.372 0.000 2.325 143 L HA 0.515 4.856 4.340 0.001 0.000 0.281 143 L C -1.538 175.154 176.870 -0.296 0.000 1.004 143 L CA -0.443 54.340 54.840 -0.095 0.000 0.823 143 L CB 0.608 42.767 42.059 0.168 0.000 1.236 143 L HN -0.125 nan 8.230 nan 0.000 0.415 144 F N 2.956 123.009 119.950 0.171 0.000 2.529 144 F HA 0.667 5.194 4.527 0.001 0.000 0.320 144 F C 0.884 176.709 175.800 0.041 0.000 1.118 144 F CA -0.788 57.285 58.000 0.121 0.000 0.915 144 F CB 2.143 41.239 39.000 0.160 0.000 1.161 144 F HN 0.595 nan 8.300 nan 0.000 0.445 145 G N 2.042 110.982 108.800 0.232 0.000 2.333 145 G HA2 0.454 4.414 3.960 0.001 0.000 0.290 145 G HA3 0.454 4.414 3.960 0.001 0.000 0.290 145 G C -0.757 174.028 174.900 -0.191 0.000 1.150 145 G CA -0.446 44.700 45.100 0.076 0.000 0.895 145 G HN 0.479 nan 8.290 nan 0.000 0.444 146 V N 3.257 122.967 119.914 -0.339 0.000 2.387 146 V HA 0.165 4.286 4.120 0.001 0.000 0.260 146 V C 1.349 177.091 176.094 -0.588 0.000 1.054 146 V CA 0.535 62.492 62.300 -0.571 0.000 0.967 146 V CB 0.572 32.137 31.823 -0.429 0.000 1.036 146 V HN 0.944 nan 8.190 nan 0.000 0.481 147 T N -0.847 113.383 114.554 -0.540 0.000 3.129 147 T HA -0.006 4.345 4.350 0.001 0.000 0.267 147 T C 1.412 175.984 174.700 -0.214 0.000 1.018 147 T CA 0.211 61.970 62.100 -0.567 0.000 0.903 147 T CB 0.105 68.787 68.868 -0.310 0.000 1.067 147 T HN 0.516 nan 8.240 nan 0.000 0.549 148 T N 2.406 116.853 114.554 -0.179 0.000 2.881 148 T HA -0.004 4.347 4.350 0.001 0.000 0.270 148 T C 1.636 176.332 174.700 -0.007 0.000 1.068 148 T CA 0.731 62.802 62.100 -0.048 0.000 1.131 148 T CB -0.381 68.491 68.868 0.005 0.000 0.871 148 T HN 0.231 nan 8.240 nan 0.000 0.479 149 L N 1.856 123.092 121.223 0.021 0.000 2.079 149 L HA -0.097 4.244 4.340 0.001 0.000 0.210 149 L C 1.718 178.607 176.870 0.032 0.000 1.081 149 L CA 1.783 56.651 54.840 0.046 0.000 0.752 149 L CB -0.706 41.410 42.059 0.095 0.000 0.896 149 L HN 0.090 nan 8.230 nan 0.000 0.433 150 D N -0.588 119.863 120.400 0.086 0.000 2.144 150 D HA -0.170 4.470 4.640 0.001 0.000 0.199 150 D C 2.232 178.524 176.300 -0.014 0.000 0.984 150 D CA 1.472 55.497 54.000 0.040 0.000 0.834 150 D CB -0.021 40.830 40.800 0.084 0.000 0.955 150 D HN 0.351 nan 8.370 nan 0.000 0.465 151 I N 1.255 121.819 120.570 -0.011 0.000 2.233 151 I HA -0.166 4.004 4.170 0.001 0.000 0.243 151 I C 2.502 178.583 176.117 -0.060 0.000 1.093 151 I CA 0.574 61.860 61.300 -0.022 0.000 1.380 151 I CB -0.404 37.597 38.000 0.001 0.000 1.067 151 I HN 0.053 nan 8.210 nan 0.000 0.413 152 I N -1.190 119.342 120.570 -0.064 0.000 2.394 152 I HA -0.205 3.965 4.170 0.001 0.000 0.251 152 I C 2.570 178.561 176.117 -0.210 0.000 1.136 152 I CA 1.267 62.508 61.300 -0.099 0.000 1.425 152 I CB -0.521 37.441 38.000 -0.064 0.000 1.079 152 I HN 0.060 nan 8.210 nan 0.000 0.425 153 R N 1.388 121.724 120.500 -0.273 0.000 2.080 153 R HA -0.106 4.234 4.340 0.001 0.000 0.236 153 R C 2.576 178.419 176.300 -0.761 0.000 1.137 153 R CA 2.065 57.806 56.100 -0.598 0.000 0.943 153 R CB -0.470 29.600 30.300 -0.382 0.000 0.846 153 R HN 0.408 nan 8.270 nan 0.000 0.431 154 S N 0.585 116.096 115.700 -0.315 0.000 2.382 154 S HA -0.113 4.358 4.470 0.001 0.000 0.228 154 S C 1.463 175.986 174.600 -0.129 0.000 1.027 154 S CA 1.427 59.537 58.200 -0.149 0.000 0.991 154 S CB -0.361 62.810 63.200 -0.048 0.000 0.823 154 S HN 0.435 nan 8.310 nan 0.000 0.469 155 N N 0.526 119.145 118.700 -0.135 0.000 2.142 155 N HA -0.077 4.663 4.740 0.001 0.000 0.186 155 N C 1.669 177.129 175.510 -0.083 0.000 1.023 155 N CA 1.515 54.525 53.050 -0.068 0.000 0.852 155 N CB -0.246 38.207 38.487 -0.057 0.000 0.998 155 N HN 0.263 nan 8.380 nan 0.000 0.424 156 T N 0.819 115.251 114.554 -0.204 0.000 2.708 156 T HA -0.085 4.265 4.350 0.001 0.000 0.266 156 T C 1.373 176.072 174.700 -0.001 0.000 1.037 156 T CA 1.120 63.124 62.100 -0.161 0.000 1.146 156 T CB -0.255 68.424 68.868 -0.315 0.000 0.865 156 T HN 0.147 nan 8.240 nan 0.000 0.435 157 F N 0.679 120.637 119.950 0.013 0.000 2.293 157 F HA 0.108 4.635 4.527 0.001 0.000 0.297 157 F C 2.408 178.227 175.800 0.032 0.000 1.089 157 F CA -0.537 57.469 58.000 0.010 0.000 1.377 157 F CB -1.329 37.664 39.000 -0.010 0.000 1.051 157 F HN -0.014 nan 8.300 nan 0.000 0.511 158 V N -0.007 120.027 119.914 0.201 0.000 2.453 158 V HA -0.211 3.909 4.120 0.001 0.000 0.247 158 V C 2.599 178.797 176.094 0.172 0.000 1.048 158 V CA 1.594 64.020 62.300 0.211 0.000 1.049 158 V CB -1.236 30.715 31.823 0.213 0.000 0.672 158 V HN 0.310 nan 8.190 nan 0.000 0.457 159 A N -0.488 122.401 122.820 0.114 0.000 1.930 159 A HA -0.217 4.103 4.320 0.001 0.000 0.217 159 A C 2.158 179.792 177.584 0.084 0.000 1.175 159 A CA 1.732 53.817 52.037 0.080 0.000 0.627 159 A CB -0.413 18.616 19.000 0.049 0.000 0.815 159 A HN 0.594 nan 8.150 nan 0.000 0.443 160 E N -0.752 119.513 120.200 0.108 0.000 2.038 160 E HA -0.216 4.135 4.350 0.001 0.000 0.195 160 E C 1.978 178.630 176.600 0.086 0.000 1.000 160 E CA 1.418 57.878 56.400 0.100 0.000 0.803 160 E CB -0.271 29.510 29.700 0.136 0.000 0.750 160 E HN 0.510 nan 8.360 nan 0.000 0.448 161 L N 1.131 122.421 121.223 0.111 0.000 2.046 161 L HA -0.158 4.182 4.340 0.001 0.000 0.208 161 L C 1.602 178.519 176.870 0.078 0.000 1.077 161 L CA 1.823 56.723 54.840 0.099 0.000 0.747 161 L CB 0.036 42.184 42.059 0.147 0.000 0.896 161 L HN -0.112 nan 8.230 nan 0.000 0.432 162 K N 0.020 120.470 120.400 0.083 0.000 2.374 162 K HA 0.310 4.630 4.320 0.001 0.000 0.196 162 K C 0.966 177.575 176.600 0.015 0.000 1.023 162 K CA 0.649 56.953 56.287 0.030 0.000 1.103 162 K CB -0.141 32.359 32.500 -0.001 0.000 0.848 162 K HN 0.449 nan 8.250 nan 0.000 0.528 163 G N 2.871 111.689 108.800 0.029 0.000 2.272 163 G HA2 -0.237 3.723 3.960 0.001 0.000 0.280 163 G HA3 -0.237 3.723 3.960 0.001 0.000 0.280 163 G C -0.216 174.693 174.900 0.015 0.000 1.067 163 G CA 0.276 45.388 45.100 0.020 0.000 0.902 163 G HN 0.069 nan 8.290 nan 0.000 0.500 164 K N -0.239 120.175 120.400 0.023 0.000 2.185 164 K HA 0.414 4.735 4.320 0.001 0.000 0.240 164 K C 0.749 177.361 176.600 0.019 0.000 0.983 164 K CA -0.762 55.536 56.287 0.018 0.000 0.873 164 K CB 0.890 33.405 32.500 0.024 0.000 1.118 164 K HN 0.468 nan 8.250 nan 0.000 0.441 165 Q N 2.525 122.334 119.800 0.014 0.000 2.271 165 Q HA 0.040 4.380 4.340 0.001 0.000 0.273 165 Q C -1.432 174.577 176.000 0.014 0.000 1.051 165 Q CA -1.434 54.376 55.803 0.012 0.000 0.901 165 Q CB 0.447 29.190 28.738 0.008 0.000 1.174 165 Q HN 0.227 nan 8.270 nan 0.000 0.385 166 P HA -0.140 nan 4.420 nan 0.000 0.218 166 P C 0.955 178.256 177.300 0.002 0.000 1.149 166 P CA 1.118 64.223 63.100 0.008 0.000 0.817 166 P CB 0.200 31.903 31.700 0.004 0.000 0.785 167 G N 0.107 108.908 108.800 0.002 0.000 2.679 167 G HA2 -0.124 3.836 3.960 0.001 0.000 0.212 167 G HA3 -0.124 3.836 3.960 0.001 0.000 0.212 167 G C 1.314 176.217 174.900 0.004 0.000 1.137 167 G CA 0.222 45.322 45.100 0.001 0.000 0.787 167 G HN 0.204 nan 8.290 nan 0.000 0.534 168 E N -0.136 120.069 120.200 0.008 0.000 2.476 168 E HA 0.129 4.479 4.350 0.001 0.000 0.199 168 E C 0.356 176.966 176.600 0.016 0.000 1.021 168 E CA -0.049 56.358 56.400 0.011 0.000 0.907 168 E CB 0.901 30.607 29.700 0.010 0.000 0.974 168 E HN 0.188 nan 8.360 nan 0.000 0.489 169 V N 2.452 122.377 119.914 0.019 0.000 2.509 169 V HA 0.177 4.298 4.120 0.001 0.000 0.284 169 V C 0.186 176.295 176.094 0.025 0.000 1.047 169 V CA -0.166 62.152 62.300 0.030 0.000 0.952 169 V CB 1.617 33.463 31.823 0.039 0.000 0.988 169 V HN -0.037 nan 8.190 nan 0.000 0.469 170 E N 3.494 123.714 120.200 0.034 0.000 2.373 170 E HA 0.329 4.679 4.350 0.001 0.000 0.251 170 E C -1.290 175.335 176.600 0.041 0.000 0.923 170 E CA -0.331 56.086 56.400 0.030 0.000 0.798 170 E CB 2.025 31.742 29.700 0.029 0.000 1.303 170 E HN 0.380 nan 8.360 nan 0.000 0.412 171 V N 4.672 124.606 119.914 0.033 0.000 2.383 171 V HA 0.294 4.415 4.120 0.001 0.000 0.275 171 V C -2.144 173.971 176.094 0.035 0.000 1.036 171 V CA -1.921 60.403 62.300 0.039 0.000 0.889 171 V CB 1.221 33.057 31.823 0.021 0.000 0.985 171 V HN 0.359 nan 8.190 nan 0.000 0.459 172 P HA 0.285 nan 4.420 nan 0.000 0.276 172 P C -0.935 176.388 177.300 0.039 0.000 1.230 172 P CA -0.053 63.077 63.100 0.050 0.000 0.776 172 P CB 0.840 32.578 31.700 0.063 0.000 0.888 173 V N 4.655 124.589 119.914 0.033 0.000 2.577 173 V HA 0.516 4.637 4.120 0.001 0.000 0.303 173 V C 0.331 176.423 176.094 -0.002 0.000 1.042 173 V CA -0.558 61.751 62.300 0.015 0.000 0.872 173 V CB 1.425 33.254 31.823 0.010 0.000 0.998 173 V HN 0.462 nan 8.190 nan 0.000 0.423 174 I N 1.436 121.986 120.570 -0.033 0.000 3.206 174 I HA 1.079 5.250 4.170 0.001 0.000 0.313 174 I C 0.666 176.599 176.117 -0.307 0.000 1.103 174 I CA -0.036 61.191 61.300 -0.121 0.000 0.985 174 I CB 2.225 40.235 38.000 0.017 0.000 1.240 174 I HN 0.933 nan 8.210 nan 0.000 0.464 175 G N 1.337 109.639 108.800 -0.831 0.000 2.754 175 G HA2 0.127 4.087 3.960 0.001 0.000 0.241 175 G HA3 0.127 4.087 3.960 0.001 0.000 0.241 175 G C -0.003 174.633 174.900 -0.440 0.000 1.281 175 G CA -0.116 44.441 45.100 -0.905 0.000 0.971 175 G HN 1.472 nan 8.290 nan 0.000 0.569 176 G N -2.416 106.266 108.800 -0.197 0.000 3.209 176 G HA2 0.556 4.516 3.960 0.001 0.000 0.236 176 G HA3 0.556 4.516 3.960 0.001 0.000 0.236 176 G C -0.154 174.678 174.900 -0.113 0.000 1.329 176 G CA 0.805 45.802 45.100 -0.173 0.000 1.015 176 G HN 1.252 nan 8.290 nan 0.000 0.571 177 H N -1.015 117.880 119.070 -0.292 0.000 2.662 177 H HA 0.529 5.085 4.556 0.001 0.000 0.268 177 H C -0.346 174.889 175.328 -0.154 0.000 1.152 177 H CA -0.480 55.437 56.048 -0.219 0.000 1.072 177 H CB 0.224 29.822 29.762 -0.272 0.000 1.660 177 H HN 0.230 nan 8.280 nan 0.000 0.584 178 S N -0.403 115.196 115.700 -0.168 0.000 2.619 178 S HA 0.548 5.018 4.470 0.001 0.000 0.280 178 S C 0.510 175.045 174.600 -0.109 0.000 1.150 178 S CA -0.399 57.702 58.200 -0.166 0.000 0.978 178 S CB 1.716 64.835 63.200 -0.135 0.000 1.041 178 S HN 0.747 nan 8.310 nan 0.000 0.485 179 G N 1.912 110.653 108.800 -0.099 0.000 2.611 179 G HA2 -0.329 3.631 3.960 0.001 0.000 0.301 179 G HA3 -0.329 3.631 3.960 0.001 0.000 0.301 179 G C 1.057 175.929 174.900 -0.047 0.000 1.233 179 G CA 0.752 45.814 45.100 -0.064 0.000 0.993 179 G HN 1.680 nan 8.290 nan 0.000 0.553 180 V N -0.654 119.238 119.914 -0.038 0.000 3.241 180 V HA 0.126 4.246 4.120 0.001 0.000 0.269 180 V C 2.702 178.779 176.094 -0.029 0.000 1.151 180 V CA 2.921 65.204 62.300 -0.029 0.000 1.158 180 V CB -1.127 30.679 31.823 -0.029 0.000 0.764 180 V HN 1.667 nan 8.190 nan 0.000 0.508 181 T N -1.782 112.749 114.554 -0.038 0.000 3.113 181 T HA 0.284 4.635 4.350 0.001 0.000 0.256 181 T C 0.635 175.300 174.700 -0.058 0.000 1.131 181 T CA 0.168 62.244 62.100 -0.039 0.000 1.074 181 T CB -0.695 68.150 68.868 -0.038 0.000 0.944 181 T HN 0.491 nan 8.240 nan 0.000 0.516 182 I N 2.243 122.783 120.570 -0.049 0.000 2.337 182 I HA 0.355 4.525 4.170 0.001 0.000 0.291 182 I C -0.626 175.482 176.117 -0.015 0.000 1.046 182 I CA -0.846 60.431 61.300 -0.038 0.000 1.324 182 I CB 1.225 39.206 38.000 -0.032 0.000 1.409 182 I HN 0.111 nan 8.210 nan 0.000 0.494 183 L N 10.749 131.959 121.223 -0.020 0.000 2.366 183 L HA 0.563 4.904 4.340 0.001 0.000 0.266 183 L C -2.523 174.362 176.870 0.025 0.000 1.010 183 L CA -2.232 52.617 54.840 0.015 0.000 0.879 183 L CB 1.017 43.078 42.059 0.004 0.000 1.228 183 L HN 0.237 nan 8.230 nan 0.000 0.439 184 P HA 0.144 nan 4.420 nan 0.000 0.282 184 P C -0.441 176.873 177.300 0.023 0.000 1.262 184 P CA -0.101 63.008 63.100 0.016 0.000 0.773 184 P CB 0.859 32.556 31.700 -0.005 0.000 0.879 185 L N 4.790 126.032 121.223 0.032 0.000 2.480 185 L HA 0.164 4.505 4.340 0.001 0.000 0.243 185 L C 1.837 178.731 176.870 0.040 0.000 1.315 185 L CA -0.310 54.561 54.840 0.050 0.000 1.231 185 L CB -0.576 41.524 42.059 0.067 0.000 1.444 185 L HN 0.321 nan 8.230 nan 0.000 0.409 186 L N 0.176 121.384 121.223 -0.024 0.000 2.261 186 L HA -0.197 4.143 4.340 0.001 0.000 0.216 186 L C 2.647 179.610 176.870 0.155 0.000 1.114 186 L CA 1.348 56.148 54.840 -0.067 0.000 0.777 186 L CB -0.377 41.386 42.059 -0.494 0.000 0.910 186 L HN 0.718 nan 8.230 nan 0.000 0.440 187 S N -0.925 114.846 115.700 0.119 0.000 2.507 187 S HA -0.173 4.298 4.470 0.001 0.000 0.235 187 S C 1.616 176.295 174.600 0.131 0.000 0.988 187 S CA 0.639 58.930 58.200 0.150 0.000 0.944 187 S CB -0.141 63.127 63.200 0.114 0.000 0.762 187 S HN 0.556 nan 8.310 nan 0.000 0.526 188 Q N 0.554 120.425 119.800 0.118 0.000 2.247 188 Q HA 0.310 4.650 4.340 0.001 0.000 0.204 188 Q C -0.688 175.371 176.000 0.098 0.000 0.872 188 Q CA -0.192 55.669 55.803 0.096 0.000 0.951 188 Q CB 0.872 29.659 28.738 0.081 0.000 1.099 188 Q HN 0.380 nan 8.270 nan 0.000 0.501 189 V N 4.450 124.447 119.914 0.137 0.000 2.455 189 V HA 0.156 4.277 4.120 0.001 0.000 0.273 189 V C -1.868 174.275 176.094 0.081 0.000 1.045 189 V CA -1.447 60.929 62.300 0.127 0.000 0.976 189 V CB 0.422 32.373 31.823 0.213 0.000 0.993 189 V HN 0.122 nan 8.190 nan 0.000 0.475 190 P HA 0.256 nan 4.420 nan 0.000 0.275 190 P C 0.823 178.125 177.300 0.004 0.000 1.228 190 P CA 0.653 63.769 63.100 0.027 0.000 0.786 190 P CB 1.199 32.913 31.700 0.025 0.000 0.927 191 G N 0.352 109.143 108.800 -0.015 0.000 2.184 191 G HA2 -0.177 3.784 3.960 0.001 0.000 0.264 191 G HA3 -0.177 3.784 3.960 0.001 0.000 0.264 191 G C -0.146 174.705 174.900 -0.080 0.000 0.975 191 G CA 0.179 45.257 45.100 -0.036 0.000 0.642 191 G HN 0.581 nan 8.290 nan 0.000 0.536 192 V N 0.011 119.853 119.914 -0.120 0.000 2.876 192 V HA 0.830 4.950 4.120 0.001 0.000 0.312 192 V C 0.005 175.877 176.094 -0.369 0.000 1.085 192 V CA -0.372 61.761 62.300 -0.278 0.000 0.945 192 V CB 2.145 33.775 31.823 -0.322 0.000 1.017 192 V HN 0.347 nan 8.190 nan 0.000 0.428 193 S N 2.432 117.835 115.700 -0.496 0.000 2.548 193 S HA 0.867 5.337 4.470 0.001 0.000 0.286 193 S C -1.320 172.927 174.600 -0.587 0.000 1.098 193 S CA -0.374 57.604 58.200 -0.370 0.000 0.930 193 S CB 1.539 64.645 63.200 -0.156 0.000 1.070 193 S HN 0.450 nan 8.310 nan 0.000 0.480 194 F N 1.116 121.052 119.950 -0.024 0.000 2.563 194 F HA 0.486 5.014 4.527 0.001 0.000 0.316 194 F C 1.036 176.808 175.800 -0.047 0.000 1.076 194 F CA -0.816 57.159 58.000 -0.041 0.000 0.921 194 F CB 1.581 40.544 39.000 -0.061 0.000 1.209 194 F HN 0.561 nan 8.300 nan 0.000 0.462 195 T N -2.173 112.460 114.554 0.132 0.000 2.828 195 T HA 0.159 4.509 4.350 0.001 0.000 0.290 195 T C 1.055 175.767 174.700 0.020 0.000 1.019 195 T CA -0.339 61.795 62.100 0.057 0.000 1.031 195 T CB 1.187 70.075 68.868 0.033 0.000 1.001 195 T HN 0.738 nan 8.240 nan 0.000 0.531 196 E N 0.282 120.479 120.200 -0.004 0.000 2.085 196 E HA -0.228 4.123 4.350 0.001 0.000 0.194 196 E C 2.183 178.730 176.600 -0.089 0.000 0.994 196 E CA 1.671 58.042 56.400 -0.049 0.000 0.801 196 E CB -0.313 29.394 29.700 0.012 0.000 0.743 196 E HN 0.777 nan 8.360 nan 0.000 0.453 197 Q N 0.543 120.320 119.800 -0.039 0.000 2.079 197 Q HA -0.147 4.193 4.340 0.001 0.000 0.200 197 Q C 1.802 177.762 176.000 -0.068 0.000 0.974 197 Q CA 2.050 57.828 55.803 -0.041 0.000 0.840 197 Q CB -0.060 28.670 28.738 -0.013 0.000 0.898 197 Q HN 0.441 nan 8.270 nan 0.000 0.430 198 E N -0.940 119.238 120.200 -0.037 0.000 2.077 198 E HA -0.152 4.198 4.350 0.001 0.000 0.193 198 E C 1.993 178.497 176.600 -0.161 0.000 0.989 198 E CA 1.381 57.766 56.400 -0.026 0.000 0.800 198 E CB -0.031 29.744 29.700 0.124 0.000 0.746 198 E HN 0.181 nan 8.360 nan 0.000 0.452 199 V N 1.438 121.197 119.914 -0.257 0.000 2.287 199 V HA -0.309 3.811 4.120 0.001 0.000 0.248 199 V C 2.329 178.079 176.094 -0.574 0.000 1.053 199 V CA 1.960 63.949 62.300 -0.520 0.000 1.027 199 V CB -0.736 30.687 31.823 -0.667 0.000 0.646 199 V HN 0.344 nan 8.190 nan 0.000 0.447 200 A N -0.287 122.258 122.820 -0.459 0.000 1.902 200 A HA -0.242 4.078 4.320 0.001 0.000 0.217 200 A C 2.003 179.521 177.584 -0.111 0.000 1.181 200 A CA 2.013 53.915 52.037 -0.224 0.000 0.623 200 A CB -0.592 18.389 19.000 -0.033 0.000 0.818 200 A HN 0.551 nan 8.150 nan 0.000 0.443 201 D N 0.012 120.342 120.400 -0.117 0.000 2.097 201 D HA -0.095 4.545 4.640 0.001 0.000 0.197 201 D C 1.982 178.219 176.300 -0.106 0.000 0.984 201 D CA 1.053 54.999 54.000 -0.088 0.000 0.826 201 D CB -0.365 40.391 40.800 -0.074 0.000 0.973 201 D HN 0.428 nan 8.370 nan 0.000 0.460 202 L N 0.613 121.754 121.223 -0.137 0.000 2.056 202 L HA -0.138 4.202 4.340 0.001 0.000 0.207 202 L C 2.505 179.328 176.870 -0.079 0.000 1.078 202 L CA 1.125 55.894 54.840 -0.119 0.000 0.749 202 L CB -0.525 41.420 42.059 -0.189 0.000 0.901 202 L HN 0.028 nan 8.230 nan 0.000 0.433 203 T N -0.744 113.749 114.554 -0.101 0.000 2.746 203 T HA -0.254 4.096 4.350 0.001 0.000 0.267 203 T C 1.905 176.620 174.700 0.025 0.000 1.039 203 T CA 1.486 63.583 62.100 -0.004 0.000 1.142 203 T CB -0.103 68.820 68.868 0.092 0.000 0.866 203 T HN 0.231 nan 8.240 nan 0.000 0.444 204 K N 0.849 121.252 120.400 0.006 0.000 2.057 204 K HA -0.071 4.249 4.320 0.001 0.000 0.206 204 K C 2.523 179.104 176.600 -0.033 0.000 1.050 204 K CA 1.080 57.365 56.287 -0.003 0.000 0.935 204 K CB -0.057 32.436 32.500 -0.012 0.000 0.715 204 K HN 0.133 nan 8.250 nan 0.000 0.439 205 R N 0.693 121.148 120.500 -0.074 0.000 2.083 205 R HA -0.110 4.230 4.340 0.001 0.000 0.237 205 R C 2.160 178.445 176.300 -0.025 0.000 1.137 205 R CA 1.738 57.752 56.100 -0.143 0.000 0.951 205 R CB -0.274 29.827 30.300 -0.332 0.000 0.851 205 R HN 0.221 nan 8.270 nan 0.000 0.434 206 I N 0.652 121.271 120.570 0.082 0.000 2.179 206 I HA -0.285 3.885 4.170 0.001 0.000 0.242 206 I C 2.334 178.497 176.117 0.078 0.000 1.088 206 I CA 1.469 62.880 61.300 0.184 0.000 1.357 206 I CB -0.255 37.834 38.000 0.148 0.000 1.051 206 I HN 0.318 nan 8.210 nan 0.000 0.409 207 Q N 0.356 120.174 119.800 0.030 0.000 2.291 207 Q HA -0.162 4.179 4.340 0.001 0.000 0.206 207 Q C 0.900 176.887 176.000 -0.021 0.000 0.976 207 Q CA 1.257 57.057 55.803 -0.005 0.000 0.875 207 Q CB -0.144 28.591 28.738 -0.004 0.000 0.927 207 Q HN 0.571 nan 8.270 nan 0.000 0.450 208 N N -1.002 117.691 118.700 -0.013 0.000 2.204 208 N HA 0.187 4.928 4.740 0.001 0.000 0.219 208 N C 0.761 176.263 175.510 -0.013 0.000 1.151 208 N CA 0.281 53.316 53.050 -0.025 0.000 0.867 208 N CB 0.702 39.168 38.487 -0.034 0.000 1.043 208 N HN 0.121 nan 8.380 nan 0.000 0.516 209 A N 0.491 123.327 122.820 0.027 0.000 1.933 209 A HA -0.013 4.307 4.320 0.001 0.000 0.218 209 A C 2.288 179.894 177.584 0.038 0.000 1.175 209 A CA 1.803 53.887 52.037 0.080 0.000 0.628 209 A CB -1.055 18.091 19.000 0.244 0.000 0.814 209 A HN 0.357 nan 8.150 nan 0.000 0.444 210 G N -0.937 107.860 108.800 -0.005 0.000 2.421 210 G HA2 -0.174 3.787 3.960 0.001 0.000 0.216 210 G HA3 -0.174 3.787 3.960 0.001 0.000 0.216 210 G C 1.562 176.451 174.900 -0.019 0.000 1.171 210 G CA 1.638 46.723 45.100 -0.025 0.000 0.775 210 G HN 0.432 nan 8.290 nan 0.000 0.543 211 T N 0.327 114.866 114.554 -0.025 0.000 2.833 211 T HA -0.072 4.278 4.350 0.001 0.000 0.269 211 T C 2.065 176.755 174.700 -0.016 0.000 1.054 211 T CA 1.409 63.495 62.100 -0.023 0.000 1.135 211 T CB -0.126 68.725 68.868 -0.028 0.000 0.869 211 T HN 0.554 nan 8.240 nan 0.000 0.466 212 E N 0.577 120.770 120.200 -0.012 0.000 2.085 212 E HA -0.146 4.204 4.350 0.001 0.000 0.194 212 E C 2.120 178.721 176.600 0.001 0.000 0.994 212 E CA 1.167 57.561 56.400 -0.010 0.000 0.801 212 E CB -0.063 29.632 29.700 -0.009 0.000 0.743 212 E HN 0.293 nan 8.360 nan 0.000 0.453 213 V N 0.396 120.317 119.914 0.011 0.000 2.379 213 V HA -0.203 3.917 4.120 0.001 0.000 0.245 213 V C 2.447 178.542 176.094 0.003 0.000 1.044 213 V CA 1.238 63.546 62.300 0.013 0.000 1.036 213 V CB -0.160 31.673 31.823 0.017 0.000 0.664 213 V HN 0.197 nan 8.190 nan 0.000 0.453 214 V N 0.231 120.143 119.914 -0.003 0.000 2.324 214 V HA -0.318 3.802 4.120 0.001 0.000 0.250 214 V C 2.428 178.518 176.094 -0.007 0.000 1.060 214 V CA 2.306 64.602 62.300 -0.007 0.000 1.042 214 V CB -0.702 31.114 31.823 -0.011 0.000 0.650 214 V HN 0.640 nan 8.190 nan 0.000 0.450 215 E N 0.192 120.386 120.200 -0.009 0.000 2.106 215 E HA -0.140 4.210 4.350 0.001 0.000 0.192 215 E C 2.268 178.864 176.600 -0.007 0.000 0.984 215 E CA 1.200 57.594 56.400 -0.010 0.000 0.806 215 E CB -0.330 29.362 29.700 -0.013 0.000 0.750 215 E HN 0.608 nan 8.360 nan 0.000 0.458 216 A N 1.311 124.129 122.820 -0.004 0.000 2.067 216 A HA -0.131 4.190 4.320 0.001 0.000 0.219 216 A C 1.843 179.426 177.584 -0.000 0.000 1.158 216 A CA 1.000 53.036 52.037 -0.002 0.000 0.661 216 A CB -0.098 18.903 19.000 0.003 0.000 0.801 216 A HN 0.003 nan 8.150 nan 0.000 0.452 217 K N -0.925 119.474 120.400 -0.001 0.000 2.426 217 K HA 0.316 4.636 4.320 0.001 0.000 0.193 217 K C 0.634 177.233 176.600 -0.002 0.000 1.028 217 K CA 0.468 56.755 56.287 -0.001 0.000 1.047 217 K CB -0.133 32.367 32.500 -0.000 0.000 0.821 217 K HN 0.532 nan 8.250 nan 0.000 0.513 218 A N 1.190 124.008 122.820 -0.004 0.000 2.312 218 A HA -0.181 4.139 4.320 0.001 0.000 0.286 218 A C 0.971 178.552 177.584 -0.004 0.000 1.425 218 A CA 0.891 52.925 52.037 -0.004 0.000 0.748 218 A CB -2.264 16.734 19.000 -0.004 0.000 1.126 218 A HN 0.675 nan 8.150 nan 0.000 0.368 219 G N -1.957 106.840 108.800 -0.005 0.000 2.159 219 G HA2 0.052 4.013 3.960 0.001 0.000 0.256 219 G HA3 0.052 4.013 3.960 0.001 0.000 0.256 219 G C 1.521 176.419 174.900 -0.004 0.000 0.977 219 G CA 1.105 46.203 45.100 -0.005 0.000 0.652 219 G HN 2.328 nan 8.290 nan 0.000 0.531 220 G N -0.579 108.219 108.800 -0.004 0.000 3.233 220 G HA2 0.651 4.612 3.960 0.001 0.000 0.234 220 G HA3 0.651 4.612 3.960 0.001 0.000 0.234 220 G C 0.977 175.875 174.900 -0.004 0.000 1.137 220 G CA 1.410 46.508 45.100 -0.004 0.000 0.763 220 G HN 1.942 nan 8.290 nan 0.000 0.549 221 G N -0.530 108.268 108.800 -0.004 0.000 2.315 221 G HA2 0.406 4.366 3.960 0.001 0.000 0.296 221 G HA3 0.406 4.366 3.960 0.001 0.000 0.296 221 G C -0.237 174.660 174.900 -0.004 0.000 1.289 221 G CA 0.049 45.147 45.100 -0.004 0.000 0.996 221 G HN 1.099 nan 8.290 nan 0.000 0.487 222 S N -0.767 114.931 115.700 -0.004 0.000 2.786 222 S HA 0.889 5.360 4.470 0.001 0.000 0.307 222 S C 0.597 175.197 174.600 -0.000 0.000 1.121 222 S CA 0.399 58.597 58.200 -0.004 0.000 0.975 222 S CB 1.368 64.563 63.200 -0.008 0.000 1.220 222 S HN 2.439 nan 8.310 nan 0.000 0.550 223 A N 0.821 123.642 122.820 0.002 0.000 2.524 223 A HA 0.469 4.790 4.320 0.001 0.000 0.250 223 A C 1.130 178.718 177.584 0.007 0.000 1.078 223 A CA 0.347 52.388 52.037 0.007 0.000 0.761 223 A CB -0.722 18.284 19.000 0.010 0.000 1.012 223 A HN 1.108 nan 8.150 nan 0.000 0.500 224 T N 0.445 115.004 114.554 0.007 0.000 3.125 224 T HA 0.128 4.479 4.350 0.001 0.000 0.252 224 T C 1.594 176.299 174.700 0.008 0.000 0.981 224 T CA 0.546 62.651 62.100 0.007 0.000 1.069 224 T CB -0.475 68.394 68.868 0.003 0.000 1.091 224 T HN 0.323 nan 8.240 nan 0.000 0.460 225 L N 2.491 123.718 121.223 0.007 0.000 2.044 225 L HA 0.038 4.378 4.340 0.001 0.000 0.205 225 L C 3.170 180.045 176.870 0.007 0.000 1.075 225 L CA 1.547 56.391 54.840 0.007 0.000 0.747 225 L CB -0.811 41.251 42.059 0.006 0.000 0.903 225 L HN 0.456 nan 8.230 nan 0.000 0.435 226 S N -0.079 115.625 115.700 0.007 0.000 2.399 226 S HA -0.260 4.210 4.470 0.001 0.000 0.231 226 S C 1.977 176.583 174.600 0.008 0.000 1.022 226 S CA 1.387 59.589 58.200 0.004 0.000 0.983 226 S CB -0.461 62.739 63.200 -0.000 0.000 0.803 226 S HN 0.297 nan 8.310 nan 0.000 0.480 227 M N 2.999 122.608 119.600 0.014 0.000 2.086 227 M HA 0.152 4.633 4.480 0.001 0.000 0.261 227 M C 2.130 178.443 176.300 0.021 0.000 1.067 227 M CA 1.756 57.069 55.300 0.022 0.000 1.116 227 M CB -1.384 31.231 32.600 0.026 0.000 1.348 227 M HN 0.353 nan 8.290 nan 0.000 0.407 228 G N -0.721 108.090 108.800 0.017 0.000 2.476 228 G HA2 -0.332 3.629 3.960 0.001 0.000 0.218 228 G HA3 -0.332 3.629 3.960 0.001 0.000 0.218 228 G C 1.387 176.299 174.900 0.020 0.000 1.164 228 G CA 1.301 46.412 45.100 0.019 0.000 0.768 228 G HN 0.559 nan 8.290 nan 0.000 0.560 229 Q N 0.867 120.675 119.800 0.014 0.000 2.084 229 Q HA 0.124 4.464 4.340 0.001 0.000 0.202 229 Q C 2.637 178.649 176.000 0.020 0.000 0.978 229 Q CA 2.090 57.900 55.803 0.013 0.000 0.844 229 Q CB -0.720 28.021 28.738 0.004 0.000 0.898 229 Q HN 0.369 nan 8.270 nan 0.000 0.426 230 A N 0.349 123.181 122.820 0.020 0.000 1.902 230 A HA -0.017 4.303 4.320 0.001 0.000 0.217 230 A C 2.308 179.926 177.584 0.057 0.000 1.181 230 A CA 1.875 53.929 52.037 0.029 0.000 0.623 230 A CB -1.184 17.826 19.000 0.016 0.000 0.818 230 A HN 0.546 nan 8.150 nan 0.000 0.443 231 A N -0.234 122.617 122.820 0.051 0.000 1.933 231 A HA 0.195 4.516 4.320 0.001 0.000 0.218 231 A C 2.460 180.105 177.584 0.102 0.000 1.175 231 A CA 1.927 54.015 52.037 0.084 0.000 0.628 231 A CB -0.877 18.157 19.000 0.057 0.000 0.814 231 A HN 1.005 nan 8.150 nan 0.000 0.444 232 A N -0.050 122.805 122.820 0.058 0.000 1.898 232 A HA -0.142 4.178 4.320 0.001 0.000 0.216 232 A C 2.220 179.820 177.584 0.027 0.000 1.181 232 A CA 1.673 53.732 52.037 0.037 0.000 0.620 232 A CB -0.517 18.494 19.000 0.019 0.000 0.819 232 A HN 0.587 nan 8.150 nan 0.000 0.442 233 R N -1.571 118.952 120.500 0.039 0.000 2.096 233 R HA -0.206 4.134 4.340 0.001 0.000 0.240 233 R C 1.960 178.275 176.300 0.024 0.000 1.139 233 R CA 2.159 58.275 56.100 0.028 0.000 0.952 233 R CB -0.552 29.773 30.300 0.041 0.000 0.854 233 R HN 0.453 nan 8.270 nan 0.000 0.436 234 F N 0.796 120.709 119.950 -0.061 0.000 2.102 234 F HA 0.012 4.539 4.527 0.001 0.000 0.298 234 F C 2.121 177.852 175.800 -0.116 0.000 1.105 234 F CA 1.998 59.941 58.000 -0.095 0.000 1.239 234 F CB -0.878 38.062 39.000 -0.100 0.000 0.991 234 F HN 0.153 nan 8.300 nan 0.000 0.474 235 G N 0.576 109.334 108.800 -0.071 0.000 2.418 235 G HA2 -0.231 3.730 3.960 0.001 0.000 0.217 235 G HA3 -0.231 3.730 3.960 0.001 0.000 0.217 235 G C 1.777 176.553 174.900 -0.206 0.000 1.158 235 G CA 1.142 46.148 45.100 -0.156 0.000 0.771 235 G HN 0.434 nan 8.290 nan 0.000 0.545 236 L N 0.713 121.854 121.223 -0.138 0.000 2.083 236 L HA -0.071 4.269 4.340 0.001 0.000 0.209 236 L C 3.175 179.945 176.870 -0.167 0.000 1.083 236 L CA 1.121 55.889 54.840 -0.119 0.000 0.752 236 L CB -0.343 41.675 42.059 -0.068 0.000 0.899 236 L HN 0.159 nan 8.230 nan 0.000 0.433 237 S N 0.032 115.594 115.700 -0.231 0.000 2.356 237 S HA -0.164 4.306 4.470 0.001 0.000 0.223 237 S C 1.858 176.260 174.600 -0.329 0.000 1.032 237 S CA 1.192 59.239 58.200 -0.256 0.000 1.005 237 S CB -0.326 62.712 63.200 -0.270 0.000 0.867 237 S HN 0.237 nan 8.310 nan 0.000 0.449 238 L N 1.955 122.863 121.223 -0.525 0.000 2.012 238 L HA -0.052 4.288 4.340 0.001 0.000 0.210 238 L C 2.188 178.904 176.870 -0.256 0.000 1.073 238 L CA 1.639 56.182 54.840 -0.494 0.000 0.748 238 L CB -0.779 40.861 42.059 -0.698 0.000 0.891 238 L HN 0.134 nan 8.230 nan 0.000 0.431 239 V N -0.265 119.528 119.914 -0.202 0.000 2.407 239 V HA -0.274 3.846 4.120 0.001 0.000 0.248 239 V C 2.706 178.743 176.094 -0.094 0.000 1.055 239 V CA 1.962 64.192 62.300 -0.116 0.000 1.049 239 V CB -0.662 31.109 31.823 -0.087 0.000 0.662 239 V HN 0.451 nan 8.190 nan 0.000 0.455 240 R N 0.203 120.641 120.500 -0.103 0.000 2.073 240 R HA -0.123 4.217 4.340 0.001 0.000 0.234 240 R C 2.441 178.699 176.300 -0.070 0.000 1.134 240 R CA 1.560 57.615 56.100 -0.076 0.000 0.952 240 R CB -0.622 29.634 30.300 -0.074 0.000 0.850 240 R HN 0.527 nan 8.270 nan 0.000 0.433 241 A N 1.021 123.785 122.820 -0.093 0.000 1.930 241 A HA -0.092 4.229 4.320 0.001 0.000 0.217 241 A C 2.132 179.687 177.584 -0.048 0.000 1.175 241 A CA 1.056 53.052 52.037 -0.068 0.000 0.627 241 A CB -0.444 18.505 19.000 -0.084 0.000 0.815 241 A HN 0.183 nan 8.150 nan 0.000 0.443 242 L N -1.021 120.168 121.223 -0.057 0.000 2.201 242 L HA -0.170 4.171 4.340 0.001 0.000 0.212 242 L C 2.432 179.288 176.870 -0.024 0.000 1.105 242 L CA 1.064 55.884 54.840 -0.033 0.000 0.775 242 L CB -0.376 41.662 42.059 -0.035 0.000 0.913 242 L HN 0.490 nan 8.230 nan 0.000 0.440 243 Q N -0.532 119.250 119.800 -0.030 0.000 2.403 243 Q HA 0.070 4.410 4.340 0.001 0.000 0.203 243 Q C 1.297 177.286 176.000 -0.018 0.000 0.932 243 Q CA 0.552 56.342 55.803 -0.022 0.000 0.945 243 Q CB 0.569 29.292 28.738 -0.025 0.000 1.045 243 Q HN 0.606 nan 8.270 nan 0.000 0.511 244 G N 0.923 109.712 108.800 -0.020 0.000 2.179 244 G HA2 -0.218 3.742 3.960 0.001 0.000 0.220 244 G HA3 -0.218 3.742 3.960 0.001 0.000 0.220 244 G C -0.249 174.641 174.900 -0.015 0.000 0.990 244 G CA -0.447 44.645 45.100 -0.014 0.000 0.646 244 G HN 0.325 nan 8.290 nan 0.000 0.517 245 E N 0.990 121.177 120.200 -0.021 0.000 2.413 245 E HA 0.282 4.632 4.350 0.001 0.000 0.263 245 E C 0.160 176.749 176.600 -0.018 0.000 1.015 245 E CA 0.252 56.639 56.400 -0.021 0.000 0.916 245 E CB 0.447 30.130 29.700 -0.028 0.000 0.947 245 E HN 0.278 nan 8.360 nan 0.000 0.440 246 Q N 0.201 119.993 119.800 -0.012 0.000 2.226 246 Q HA 0.329 4.669 4.340 0.001 0.000 0.256 246 Q C 0.725 176.722 176.000 -0.006 0.000 0.962 246 Q CA -0.071 55.727 55.803 -0.007 0.000 0.887 246 Q CB 1.783 30.519 28.738 -0.003 0.000 1.282 246 Q HN 0.896 nan 8.270 nan 0.000 0.449 247 G N 0.597 109.397 108.800 -0.001 0.000 2.136 247 G HA2 -0.238 3.723 3.960 0.001 0.000 0.242 247 G HA3 -0.238 3.723 3.960 0.001 0.000 0.242 247 G C -0.035 174.866 174.900 0.001 0.000 0.989 247 G CA 0.153 45.255 45.100 0.003 0.000 0.682 247 G HN 0.384 nan 8.290 nan 0.000 0.522 248 V N 0.945 120.853 119.914 -0.009 0.000 2.415 248 V HA 0.469 4.589 4.120 0.001 0.000 0.267 248 V C 0.631 176.722 176.094 -0.005 0.000 1.042 248 V CA -0.268 62.019 62.300 -0.021 0.000 1.000 248 V CB 1.409 33.202 31.823 -0.051 0.000 1.015 248 V HN 0.278 nan 8.190 nan 0.000 0.478 249 V N 5.342 125.261 119.914 0.009 0.000 2.540 249 V HA 0.636 4.757 4.120 0.001 0.000 0.302 249 V C -0.306 175.820 176.094 0.052 0.000 1.035 249 V CA -0.583 61.741 62.300 0.039 0.000 0.873 249 V CB 2.032 33.883 31.823 0.046 0.000 0.992 249 V HN 0.827 nan 8.190 nan 0.000 0.428 250 E N 1.639 121.897 120.200 0.097 0.000 2.331 250 E HA 0.362 4.713 4.350 0.001 0.000 0.275 250 E C -1.346 175.368 176.600 0.190 0.000 0.895 250 E CA -0.472 56.020 56.400 0.152 0.000 0.753 250 E CB 2.186 32.028 29.700 0.236 0.000 1.216 250 E HN 0.655 nan 8.360 nan 0.000 0.434 251 C N 1.903 121.293 119.300 0.150 0.000 2.632 251 C HA 0.733 5.193 4.460 0.001 0.000 0.415 251 C C 0.568 175.631 174.990 0.122 0.000 1.332 251 C CA -0.016 59.080 59.018 0.130 0.000 1.874 251 C CB -0.850 26.936 27.740 0.076 0.000 2.596 251 C HN 0.666 nan 8.230 nan 0.000 0.590 252 A N 2.532 125.444 122.820 0.153 0.000 2.612 252 A HA 0.606 4.927 4.320 0.001 0.000 0.293 252 A C -1.555 176.146 177.584 0.195 0.000 1.075 252 A CA -0.509 51.594 52.037 0.110 0.000 0.680 252 A CB 0.564 19.684 19.000 0.199 0.000 1.279 252 A HN 0.746 nan 8.150 nan 0.000 0.411 253 Y N 1.891 122.196 120.300 0.008 0.000 2.436 253 Y HA 0.478 5.028 4.550 0.001 0.000 0.343 253 Y C 0.136 176.123 175.900 0.145 0.000 1.008 253 Y CA 0.462 58.596 58.100 0.056 0.000 1.241 253 Y CB 0.714 39.171 38.460 -0.006 0.000 1.153 253 Y HN 0.995 nan 8.280 nan 0.000 0.521 254 V N 2.352 122.233 119.914 -0.055 0.000 3.160 254 V HA 0.495 4.616 4.120 0.001 0.000 0.310 254 V C -0.733 175.265 176.094 -0.159 0.000 1.181 254 V CA -1.451 60.815 62.300 -0.056 0.000 1.047 254 V CB 1.868 33.648 31.823 -0.071 0.000 1.068 254 V HN 0.668 nan 8.190 nan 0.000 0.441 255 E N 0.740 120.802 120.200 -0.230 0.000 2.166 255 E HA 0.528 4.878 4.350 0.001 0.000 0.279 255 E C 0.336 176.773 176.600 -0.272 0.000 1.095 255 E CA 0.609 56.693 56.400 -0.528 0.000 0.888 255 E CB 0.588 29.957 29.700 -0.550 0.000 1.041 255 E HN 1.036 nan 8.360 nan 0.000 0.414 256 G N 3.045 111.716 108.800 -0.215 0.000 3.247 256 G HA2 -0.006 3.955 3.960 0.001 0.000 0.163 256 G HA3 -0.006 3.955 3.960 0.001 0.000 0.163 256 G C 0.262 175.087 174.900 -0.126 0.000 1.206 256 G CA 0.151 45.182 45.100 -0.114 0.000 0.918 256 G HN 0.663 nan 8.290 nan 0.000 0.625 257 D N -1.187 119.151 120.400 -0.103 0.000 2.363 257 D HA 0.194 4.834 4.640 0.001 0.000 0.220 257 D C 1.649 177.862 176.300 -0.145 0.000 0.994 257 D CA 0.963 54.892 54.000 -0.117 0.000 0.890 257 D CB -0.346 40.389 40.800 -0.109 0.000 0.906 257 D HN 1.217 nan 8.370 nan 0.000 0.530 258 G N 0.680 109.386 108.800 -0.156 0.000 2.153 258 G HA2 -0.448 3.512 3.960 0.001 0.000 0.252 258 G HA3 -0.448 3.512 3.960 0.001 0.000 0.252 258 G C 0.802 175.574 174.900 -0.214 0.000 0.994 258 G CA 0.636 45.644 45.100 -0.154 0.000 0.698 258 G HN 0.512 nan 8.290 nan 0.000 0.521 259 Q N -1.566 118.033 119.800 -0.336 0.000 2.112 259 Q HA -0.163 4.177 4.340 0.001 0.000 0.206 259 Q C 1.924 177.531 176.000 -0.654 0.000 0.987 259 Q CA 2.261 57.732 55.803 -0.555 0.000 0.858 259 Q CB -0.065 28.197 28.738 -0.792 0.000 0.905 259 Q HN 0.768 nan 8.270 nan 0.000 0.420 260 Y N -1.855 118.255 120.300 -0.315 0.000 2.594 260 Y HA 0.486 5.036 4.550 0.000 0.000 0.283 260 Y C 0.501 176.334 175.900 -0.112 0.000 1.140 260 Y CA 0.240 58.163 58.100 -0.297 0.000 1.261 260 Y CB 0.601 38.642 38.460 -0.698 0.000 1.358 260 Y HN 0.109 nan 8.280 nan 0.000 0.513 261 A N -0.635 122.237 122.820 0.085 0.000 2.609 261 A HA 0.526 4.847 4.320 0.001 0.000 0.291 261 A C 0.362 178.003 177.584 0.096 0.000 1.096 261 A CA -0.741 51.396 52.037 0.167 0.000 0.684 261 A CB 1.026 20.226 19.000 0.333 0.000 1.282 261 A HN 0.141 nan 8.150 nan 0.000 0.412 262 R N -0.697 119.849 120.500 0.077 0.000 2.115 262 R HA 0.014 4.354 4.340 0.001 0.000 0.230 262 R C -0.682 175.401 176.300 -0.362 0.000 1.111 262 R CA 1.342 57.378 56.100 -0.108 0.000 0.976 262 R CB -0.159 30.083 30.300 -0.097 0.000 0.870 262 R HN 0.564 nan 8.270 nan 0.000 0.445 263 F N -0.699 119.226 119.950 -0.041 0.000 2.508 263 F HA 0.438 4.965 4.527 0.001 0.000 0.325 263 F C -0.491 175.199 175.800 -0.184 0.000 1.090 263 F CA -1.027 56.782 58.000 -0.318 0.000 0.945 263 F CB 1.567 40.193 39.000 -0.623 0.000 1.156 263 F HN -0.246 nan 8.300 nan 0.000 0.463 264 F N 0.653 120.417 119.950 -0.310 0.000 2.669 264 F HA 0.420 4.947 4.527 0.000 0.000 0.315 264 F C -1.036 174.821 175.800 0.095 0.000 1.109 264 F CA -0.676 57.347 58.000 0.039 0.000 1.028 264 F CB 1.496 40.560 39.000 0.107 0.000 1.287 264 F HN 0.309 nan 8.300 nan 0.000 0.452 265 S N 5.380 121.005 115.700 -0.125 0.000 2.513 265 S HA 0.609 5.079 4.470 0.001 0.000 0.276 265 S C -0.767 173.845 174.600 0.020 0.000 1.254 265 S CA -0.648 57.560 58.200 0.013 0.000 1.053 265 S CB 1.213 64.414 63.200 0.001 0.000 0.958 265 S HN 0.619 nan 8.310 nan 0.000 0.491 266 Q N 1.331 121.233 119.800 0.171 0.000 2.565 266 Q HA 0.587 4.928 4.340 0.001 0.000 0.294 266 Q C -3.390 172.710 176.000 0.167 0.000 1.005 266 Q CA -2.698 53.235 55.803 0.216 0.000 0.771 266 Q CB 0.845 29.772 28.738 0.315 0.000 1.486 266 Q HN 0.199 nan 8.270 nan 0.000 0.422 267 P HA 0.211 nan 4.420 nan 0.000 0.271 267 P C -1.068 176.316 177.300 0.141 0.000 1.216 267 P CA 0.105 63.284 63.100 0.132 0.000 0.776 267 P CB 0.406 32.171 31.700 0.108 0.000 0.881 268 L N 2.735 124.049 121.223 0.152 0.000 2.409 268 L HA 0.423 4.763 4.340 0.001 0.000 0.272 268 L C -0.378 176.567 176.870 0.126 0.000 0.980 268 L CA -1.177 53.759 54.840 0.159 0.000 0.826 268 L CB 1.947 44.155 42.059 0.249 0.000 1.268 268 L HN 0.200 nan 8.230 nan 0.000 0.407 269 L N 4.362 125.643 121.223 0.097 0.000 2.313 269 L HA 0.417 4.758 4.340 0.001 0.000 0.282 269 L C -0.487 176.430 176.870 0.077 0.000 1.092 269 L CA 0.361 55.242 54.840 0.068 0.000 0.831 269 L CB 0.527 42.616 42.059 0.051 0.000 1.159 269 L HN 0.410 nan 8.230 nan 0.000 0.442 270 L N 5.099 126.353 121.223 0.051 0.000 2.399 270 L HA 0.847 5.187 4.340 0.001 0.000 0.265 270 L C 0.758 177.641 176.870 0.021 0.000 1.089 270 L CA -0.161 54.704 54.840 0.042 0.000 0.802 270 L CB 1.162 43.198 42.059 -0.038 0.000 1.180 270 L HN 0.808 nan 8.230 nan 0.000 0.454 271 G N 0.039 108.855 108.800 0.028 0.000 2.753 271 G HA2 0.250 4.210 3.960 0.001 0.000 0.303 271 G HA3 0.250 4.210 3.960 0.001 0.000 0.303 271 G C -0.240 174.668 174.900 0.014 0.000 1.242 271 G CA -0.520 44.589 45.100 0.014 0.000 0.810 271 G HN 0.485 nan 8.290 nan 0.000 0.515 272 K N 0.159 120.565 120.400 0.011 0.000 2.504 272 K HA 0.055 4.375 4.320 0.001 0.000 0.195 272 K C 0.490 177.102 176.600 0.019 0.000 1.036 272 K CA 0.496 56.787 56.287 0.008 0.000 0.984 272 K CB 0.135 32.637 32.500 0.003 0.000 0.788 272 K HN 0.220 nan 8.250 nan 0.000 0.488 273 N N 0.070 118.788 118.700 0.030 0.000 2.282 273 N HA 0.087 4.828 4.740 0.001 0.000 0.240 273 N C 0.565 176.119 175.510 0.074 0.000 1.182 273 N CA 0.585 53.657 53.050 0.036 0.000 0.874 273 N CB 1.592 40.089 38.487 0.017 0.000 1.126 273 N HN 0.276 nan 8.380 nan 0.000 0.516 274 G N 0.397 109.269 108.800 0.120 0.000 2.754 274 G HA2 -0.282 3.678 3.960 0.001 0.000 0.241 274 G HA3 -0.282 3.678 3.960 0.001 0.000 0.241 274 G C -0.519 174.547 174.900 0.277 0.000 1.281 274 G CA -0.287 44.980 45.100 0.278 0.000 0.971 274 G HN 0.053 nan 8.290 nan 0.000 0.569 275 V N 2.184 122.262 119.914 0.273 0.000 2.529 275 V HA 0.384 4.504 4.120 0.001 0.000 0.292 275 V C 1.479 177.630 176.094 0.095 0.000 1.028 275 V CA 1.705 64.120 62.300 0.192 0.000 1.074 275 V CB 1.340 33.219 31.823 0.093 0.000 0.958 275 V HN 0.836 nan 8.190 nan 0.000 0.481 276 E N 3.674 123.924 120.200 0.083 0.000 2.127 276 E HA 0.072 4.422 4.350 0.001 0.000 0.191 276 E C 0.689 177.311 176.600 0.037 0.000 0.964 276 E CA 0.700 57.128 56.400 0.047 0.000 0.832 276 E CB 0.417 30.140 29.700 0.039 0.000 0.790 276 E HN 0.781 nan 8.360 nan 0.000 0.465 277 E N -0.113 120.117 120.200 0.050 0.000 2.291 277 E HA 0.264 4.615 4.350 0.001 0.000 0.276 277 E C -1.195 175.440 176.600 0.059 0.000 0.896 277 E CA -0.639 55.786 56.400 0.042 0.000 0.774 277 E CB 0.922 30.643 29.700 0.036 0.000 1.227 277 E HN -0.026 nan 8.360 nan 0.000 0.413 278 R N 3.501 124.030 120.500 0.049 0.000 2.316 278 R HA 0.219 4.560 4.340 0.001 0.000 0.314 278 R C -0.190 176.149 176.300 0.065 0.000 1.069 278 R CA 0.069 56.208 56.100 0.065 0.000 0.959 278 R CB 0.743 31.071 30.300 0.046 0.000 0.987 278 R HN 0.275 nan 8.270 nan 0.000 0.446 279 K N 1.210 121.660 120.400 0.084 0.000 2.118 279 K HA 0.127 4.447 4.320 0.001 0.000 0.267 279 K C 0.237 176.892 176.600 0.092 0.000 0.991 279 K CA -0.405 55.929 56.287 0.078 0.000 0.916 279 K CB 1.665 34.212 32.500 0.079 0.000 1.041 279 K HN 0.395 nan 8.250 nan 0.000 0.455 280 S N 1.703 117.450 115.700 0.078 0.000 2.563 280 S HA -0.019 4.451 4.470 0.001 0.000 0.284 280 S C 1.476 176.148 174.600 0.119 0.000 1.331 280 S CA -0.468 57.787 58.200 0.092 0.000 1.047 280 S CB 0.152 63.395 63.200 0.071 0.000 0.859 280 S HN 0.607 nan 8.310 nan 0.000 0.514 281 I N 1.968 122.630 120.570 0.154 0.000 2.916 281 I HA 0.300 4.470 4.170 0.001 0.000 0.267 281 I C 1.152 177.341 176.117 0.120 0.000 1.263 281 I CA 0.445 61.842 61.300 0.162 0.000 1.471 281 I CB -1.427 36.702 38.000 0.214 0.000 1.089 281 I HN 0.875 nan 8.210 nan 0.000 0.468 282 G N 1.017 109.879 108.800 0.103 0.000 2.698 282 G HA2 -0.195 3.766 3.960 0.001 0.000 0.225 282 G HA3 -0.195 3.766 3.960 0.001 0.000 0.225 282 G C -0.263 174.686 174.900 0.082 0.000 1.345 282 G CA -0.270 44.880 45.100 0.083 0.000 0.871 282 G HN 0.313 nan 8.290 nan 0.000 0.540 283 T N 1.386 115.983 114.554 0.071 0.000 2.814 283 T HA 0.528 4.878 4.350 0.001 0.000 0.297 283 T C 0.701 175.445 174.700 0.072 0.000 0.956 283 T CA 0.076 62.216 62.100 0.067 0.000 1.123 283 T CB 0.523 69.426 68.868 0.058 0.000 0.902 283 T HN 0.575 nan 8.240 nan 0.000 0.528 284 L N 2.966 124.232 121.223 0.072 0.000 2.322 284 L HA 0.472 4.813 4.340 0.001 0.000 0.279 284 L C 1.106 178.023 176.870 0.079 0.000 1.036 284 L CA -1.000 53.885 54.840 0.075 0.000 0.807 284 L CB 1.553 43.650 42.059 0.063 0.000 1.226 284 L HN 0.726 nan 8.230 nan 0.000 0.433 285 S N 1.340 117.099 115.700 0.097 0.000 2.617 285 S HA 0.280 4.750 4.470 0.001 0.000 0.259 285 S C 1.186 175.851 174.600 0.109 0.000 1.301 285 S CA -0.034 58.231 58.200 0.107 0.000 0.984 285 S CB 1.363 64.643 63.200 0.133 0.000 0.954 285 S HN 0.712 nan 8.310 nan 0.000 0.572 286 A N 0.769 123.653 122.820 0.108 0.000 1.908 286 A HA -0.025 4.296 4.320 0.001 0.000 0.218 286 A C 1.870 179.514 177.584 0.101 0.000 1.181 286 A CA 1.707 53.798 52.037 0.091 0.000 0.627 286 A CB -1.226 17.823 19.000 0.082 0.000 0.818 286 A HN 0.959 nan 8.150 nan 0.000 0.445 287 F N 0.755 120.715 119.950 0.016 0.000 2.134 287 F HA -0.168 4.360 4.527 0.001 0.000 0.299 287 F C 2.187 177.989 175.800 0.003 0.000 1.097 287 F CA 2.245 60.250 58.000 0.008 0.000 1.264 287 F CB -0.129 38.874 39.000 0.005 0.000 1.001 287 F HN 0.351 nan 8.300 nan 0.000 0.479 288 E N -0.470 119.867 120.200 0.228 0.000 2.072 288 E HA -0.256 4.095 4.350 0.001 0.000 0.190 288 E C 2.046 178.642 176.600 -0.007 0.000 0.982 288 E CA 1.100 57.571 56.400 0.119 0.000 0.803 288 E CB -0.246 29.543 29.700 0.148 0.000 0.755 288 E HN 0.370 nan 8.360 nan 0.000 0.453 289 Q N 1.358 121.160 119.800 0.003 0.000 2.084 289 Q HA -0.215 4.125 4.340 0.001 0.000 0.202 289 Q C 1.700 177.661 176.000 -0.066 0.000 0.978 289 Q CA 2.037 57.827 55.803 -0.022 0.000 0.844 289 Q CB -0.295 28.449 28.738 0.011 0.000 0.898 289 Q HN 0.192 nan 8.270 nan 0.000 0.426 290 N N -0.771 117.865 118.700 -0.106 0.000 2.120 290 N HA -0.161 4.580 4.740 0.001 0.000 0.188 290 N C 1.505 176.893 175.510 -0.204 0.000 1.024 290 N CA 1.728 54.686 53.050 -0.154 0.000 0.852 290 N CB -0.386 37.988 38.487 -0.190 0.000 1.003 290 N HN 0.357 nan 8.380 nan 0.000 0.424 291 A N 0.227 122.864 122.820 -0.305 0.000 1.933 291 A HA -0.077 4.243 4.320 0.001 0.000 0.218 291 A C 2.088 179.600 177.584 -0.120 0.000 1.175 291 A CA 1.179 53.059 52.037 -0.262 0.000 0.628 291 A CB -0.834 17.982 19.000 -0.307 0.000 0.814 291 A HN 0.431 nan 8.150 nan 0.000 0.444 292 L N 0.274 121.442 121.223 -0.093 0.000 1.976 292 L HA -0.155 4.186 4.340 0.001 0.000 0.209 292 L C 2.127 178.974 176.870 -0.038 0.000 1.071 292 L CA 2.625 57.427 54.840 -0.063 0.000 0.746 292 L CB -0.980 40.998 42.059 -0.135 0.000 0.890 292 L HN 0.526 nan 8.230 nan 0.000 0.432 293 E N -0.441 119.733 120.200 -0.043 0.000 2.085 293 E HA -0.182 4.169 4.350 0.001 0.000 0.194 293 E C 2.039 178.633 176.600 -0.010 0.000 0.994 293 E CA 1.128 57.523 56.400 -0.009 0.000 0.801 293 E CB -0.640 29.053 29.700 -0.011 0.000 0.743 293 E HN 0.694 nan 8.360 nan 0.000 0.453 294 G N 1.263 110.038 108.800 -0.041 0.000 2.471 294 G HA2 -0.212 3.749 3.960 0.001 0.000 0.219 294 G HA3 -0.212 3.749 3.960 0.001 0.000 0.219 294 G C 1.538 176.429 174.900 -0.016 0.000 1.125 294 G CA 1.088 46.166 45.100 -0.037 0.000 0.775 294 G HN 0.268 nan 8.290 nan 0.000 0.548 295 M N -0.849 118.749 119.600 -0.003 0.000 2.371 295 M HA 0.481 4.961 4.480 0.001 0.000 0.246 295 M C 1.613 177.948 176.300 0.057 0.000 1.103 295 M CA 0.635 55.945 55.300 0.016 0.000 1.010 295 M CB 0.018 32.624 32.600 0.009 0.000 1.457 295 M HN -0.039 nan 8.290 nan 0.000 0.486 296 L N 0.473 121.741 121.223 0.075 0.000 2.083 296 L HA -0.145 4.195 4.340 0.001 0.000 0.209 296 L C 2.124 179.052 176.870 0.096 0.000 1.083 296 L CA 1.669 56.581 54.840 0.119 0.000 0.752 296 L CB -0.818 41.320 42.059 0.132 0.000 0.899 296 L HN 0.403 nan 8.230 nan 0.000 0.433 297 D N -0.376 120.060 120.400 0.062 0.000 2.104 297 D HA -0.191 4.450 4.640 0.001 0.000 0.194 297 D C 2.011 178.338 176.300 0.045 0.000 0.994 297 D CA 1.810 55.839 54.000 0.048 0.000 0.830 297 D CB 0.143 40.960 40.800 0.028 0.000 0.959 297 D HN 0.109 nan 8.370 nan 0.000 0.452 298 T N 0.045 114.621 114.554 0.035 0.000 2.708 298 T HA -0.141 4.210 4.350 0.001 0.000 0.266 298 T C 1.775 176.499 174.700 0.040 0.000 1.037 298 T CA 1.081 63.193 62.100 0.020 0.000 1.146 298 T CB -0.402 68.469 68.868 0.005 0.000 0.865 298 T HN 0.110 nan 8.240 nan 0.000 0.435 299 L N 1.064 122.333 121.223 0.076 0.000 2.056 299 L HA 0.025 4.366 4.340 0.001 0.000 0.207 299 L C 2.182 179.141 176.870 0.148 0.000 1.078 299 L CA 1.791 56.705 54.840 0.123 0.000 0.749 299 L CB -0.431 41.742 42.059 0.191 0.000 0.901 299 L HN 0.077 nan 8.230 nan 0.000 0.433 300 K N -0.588 119.893 120.400 0.136 0.000 2.097 300 K HA -0.165 4.156 4.320 0.001 0.000 0.206 300 K C 2.103 178.756 176.600 0.089 0.000 1.049 300 K CA 1.444 57.807 56.287 0.128 0.000 0.933 300 K CB -0.119 32.443 32.500 0.105 0.000 0.717 300 K HN 0.313 nan 8.250 nan 0.000 0.442 301 K N 0.789 121.222 120.400 0.056 0.000 2.057 301 K HA -0.152 4.168 4.320 0.001 0.000 0.207 301 K C 1.588 178.196 176.600 0.013 0.000 1.049 301 K CA 1.482 57.784 56.287 0.025 0.000 0.931 301 K CB -0.095 32.407 32.500 0.002 0.000 0.714 301 K HN 0.156 nan 8.250 nan 0.000 0.440 302 D N 1.023 121.434 120.400 0.017 0.000 2.117 302 D HA -0.139 4.501 4.640 0.001 0.000 0.197 302 D C 1.935 178.252 176.300 0.029 0.000 0.987 302 D CA 1.049 55.047 54.000 -0.004 0.000 0.829 302 D CB -0.239 40.560 40.800 -0.000 0.000 0.961 302 D HN 0.192 nan 8.370 nan 0.000 0.460 303 I N 1.221 121.841 120.570 0.084 0.000 2.179 303 I HA -0.240 3.930 4.170 0.001 0.000 0.242 303 I C 2.511 178.669 176.117 0.068 0.000 1.088 303 I CA 1.116 62.467 61.300 0.086 0.000 1.357 303 I CB -0.242 37.883 38.000 0.208 0.000 1.051 303 I HN -0.083 nan 8.210 nan 0.000 0.409 304 A N 0.619 123.484 122.820 0.076 0.000 1.972 304 A HA -0.210 4.110 4.320 0.001 0.000 0.219 304 A C 2.272 179.895 177.584 0.064 0.000 1.169 304 A CA 1.529 53.608 52.037 0.068 0.000 0.635 304 A CB -0.794 18.240 19.000 0.056 0.000 0.810 304 A HN 0.425 nan 8.150 nan 0.000 0.446 305 L N 0.017 121.268 121.223 0.045 0.000 2.083 305 L HA -0.033 4.307 4.340 0.001 0.000 0.209 305 L C 2.299 179.263 176.870 0.157 0.000 1.083 305 L CA 2.332 57.206 54.840 0.057 0.000 0.752 305 L CB -0.863 41.161 42.059 -0.058 0.000 0.899 305 L HN 0.270 nan 8.230 nan 0.000 0.433 306 G N -1.232 107.641 108.800 0.121 0.000 2.402 306 G HA2 -0.212 3.748 3.960 0.001 0.000 0.216 306 G HA3 -0.212 3.748 3.960 0.001 0.000 0.216 306 G C 1.429 176.418 174.900 0.149 0.000 1.162 306 G CA 0.711 45.896 45.100 0.141 0.000 0.777 306 G HN 0.523 nan 8.290 nan 0.000 0.539 307 E N 0.371 120.627 120.200 0.093 0.000 2.077 307 E HA -0.095 4.256 4.350 0.001 0.000 0.193 307 E C 2.413 179.070 176.600 0.095 0.000 0.989 307 E CA 0.977 57.426 56.400 0.082 0.000 0.800 307 E CB -0.082 29.661 29.700 0.071 0.000 0.746 307 E HN 0.540 nan 8.360 nan 0.000 0.452 308 E N 0.151 120.417 120.200 0.110 0.000 2.077 308 E HA -0.196 4.154 4.350 0.001 0.000 0.193 308 E C 1.792 178.465 176.600 0.122 0.000 0.989 308 E CA 0.829 57.287 56.400 0.096 0.000 0.800 308 E CB -0.166 29.593 29.700 0.097 0.000 0.746 308 E HN 0.187 nan 8.360 nan 0.000 0.452 309 F N 0.882 120.872 119.950 0.067 0.000 2.126 309 F HA -0.234 4.294 4.527 0.001 0.000 0.299 309 F C 2.031 177.846 175.800 0.026 0.000 1.096 309 F CA 1.135 59.175 58.000 0.068 0.000 1.255 309 F CB -0.083 38.980 39.000 0.105 0.000 0.997 309 F HN -0.180 nan 8.300 nan 0.000 0.479 310 V N 0.434 120.401 119.914 0.087 0.000 2.515 310 V HA -0.254 3.867 4.120 0.001 0.000 0.250 310 V C 1.608 177.652 176.094 -0.083 0.000 1.058 310 V CA 1.905 64.195 62.300 -0.017 0.000 1.064 310 V CB -0.721 31.137 31.823 0.059 0.000 0.675 310 V HN 0.365 nan 8.190 nan 0.000 0.461 311 N N 0.429 119.101 118.700 -0.047 0.000 2.398 311 N HA 0.019 4.759 4.740 0.001 0.000 0.188 311 N C 0.874 176.343 175.510 -0.069 0.000 1.122 311 N CA 0.075 53.098 53.050 -0.046 0.000 0.866 311 N CB 0.014 38.494 38.487 -0.012 0.000 0.970 311 N HN 0.698 nan 8.380 nan 0.000 0.462 312 K N 0.000 120.329 120.400 -0.119 0.000 2.780 312 K HA 0.000 4.320 4.320 0.001 0.000 0.191 312 K CA 0.000 56.217 56.287 -0.116 0.000 0.838 312 K CB 0.000 32.393 32.500 -0.178 0.000 1.064 312 K HN 0.000 nan 8.250 nan 0.000 0.543