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 1drw_1_A DATA FIRST_RESID 2 DATA SEQUENCE HDANIRVAIA GAGGRMGRQL IQAALALEGV QLGAALEREG SSLLGSDAGE DATA SEQUENCE LAGAGKTGVT VQSSLDAVKD DFDVFIDFTR PEGTLNHLAF CRQHGKGMVI DATA SEQUENCE GTTGFDEAGK QAIRDAAADI AIVFAANFSV GVNVMLKLLE KAAKVMGDYT DATA SEQUENCE DIEIIEAHHR HKVDAPSGTA LAMGEAIAHA LDKDLKDCAV YSREGHTGER DATA SEQUENCE VPGTIGFATV RAGDIVGEHT AMFADIGERL EITHKASSRM TFANGAVRSA DATA SEQUENCE LWLSGKESGL FDMRDVLDLN NL VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 H HA 0.000 nan 4.556 nan 0.000 0.296 2 H C 0.000 175.333 175.328 0.008 0.000 0.993 2 H CA 0.000 56.051 56.048 0.005 0.000 1.023 2 H CB 0.000 29.767 29.762 0.008 0.000 1.292 3 D N -0.909 119.499 120.400 0.013 0.000 4.704 3 D HA 0.533 5.147 4.640 -0.043 0.000 0.225 3 D C 0.478 176.788 176.300 0.017 0.000 1.436 3 D CA 1.325 55.334 54.000 0.016 0.000 1.085 3 D CB -1.941 38.867 40.800 0.012 0.000 0.518 3 D HN 2.679 nan 8.370 nan 0.000 0.246 4 A N 1.474 124.306 122.820 0.021 0.000 2.402 4 A HA 0.704 4.999 4.320 -0.043 0.000 0.295 4 A C 0.136 177.736 177.584 0.026 0.000 1.001 4 A CA -0.089 51.961 52.037 0.021 0.000 0.592 4 A CB 0.059 19.072 19.000 0.021 0.000 1.404 4 A HN 1.258 nan 8.150 nan 0.000 0.493 5 N N -0.090 118.624 118.700 0.024 0.000 3.117 5 N HA 0.369 5.083 4.740 -0.043 0.000 0.323 5 N C -0.250 175.280 175.510 0.032 0.000 1.245 5 N CA 1.414 54.479 53.050 0.024 0.000 1.191 5 N CB -0.352 38.146 38.487 0.017 0.000 1.451 5 N HN 1.625 nan 8.380 nan 0.000 0.555 6 I N -2.172 118.423 120.570 0.043 0.000 2.710 6 I HA 0.543 4.688 4.170 -0.043 0.000 0.288 6 I C -0.482 175.678 176.117 0.072 0.000 1.683 6 I CA -1.093 60.242 61.300 0.059 0.000 1.107 6 I CB -0.181 37.855 38.000 0.060 0.000 1.590 6 I HN 0.268 nan 8.210 nan 0.000 0.448 7 R N 3.037 123.595 120.500 0.097 0.000 2.589 7 R HA 1.043 5.357 4.340 -0.043 0.000 0.293 7 R C -0.822 175.585 176.300 0.179 0.000 0.963 7 R CA -0.219 55.951 56.100 0.118 0.000 0.905 7 R CB 1.782 32.151 30.300 0.115 0.000 1.144 7 R HN 2.447 nan 8.270 nan 0.000 0.459 8 V N 0.197 120.197 119.914 0.143 0.000 3.007 8 V HA 0.915 5.009 4.120 -0.043 0.000 0.311 8 V C -0.964 175.106 176.094 -0.039 0.000 1.120 8 V CA -0.236 62.110 62.300 0.077 0.000 0.980 8 V CB 2.237 34.058 31.823 -0.003 0.000 1.033 8 V HN 1.455 nan 8.190 nan 0.000 0.429 9 A N 5.185 127.825 122.820 -0.300 0.000 2.386 9 A HA 0.893 5.187 4.320 -0.043 0.000 0.311 9 A C -1.546 175.628 177.584 -0.682 0.000 1.068 9 A CA -0.459 51.246 52.037 -0.552 0.000 0.743 9 A CB 1.426 19.704 19.000 -1.203 0.000 1.258 9 A HN 0.589 nan 8.150 nan 0.000 0.429 10 I N 2.502 122.753 120.570 -0.531 0.000 2.390 10 I HA 0.444 4.588 4.170 -0.043 0.000 0.283 10 I C 1.261 177.084 176.117 -0.491 0.000 1.016 10 I CA -0.243 60.773 61.300 -0.473 0.000 1.151 10 I CB 0.420 38.255 38.000 -0.274 0.000 1.293 10 I HN 0.852 nan 8.210 nan 0.000 0.458 11 A N 5.392 127.795 122.820 -0.694 0.000 2.673 11 A HA -0.114 4.180 4.320 -0.043 0.000 0.193 11 A C 1.641 179.117 177.584 -0.180 0.000 1.078 11 A CA 1.579 53.341 52.037 -0.457 0.000 0.969 11 A CB -1.347 17.422 19.000 -0.385 0.000 0.792 11 A HN 0.803 nan 8.150 nan 0.000 0.564 12 G N -1.085 107.669 108.800 -0.077 0.000 3.180 12 G HA2 0.404 4.339 3.960 -0.043 0.000 0.252 12 G HA3 0.404 4.339 3.960 -0.043 0.000 0.252 12 G C 1.016 175.894 174.900 -0.037 0.000 0.871 12 G CA 0.913 46.006 45.100 -0.012 0.000 1.979 12 G HN 1.145 nan 8.290 nan 0.000 0.624 13 A N 0.659 123.441 122.820 -0.063 0.000 2.038 13 A HA -0.126 4.169 4.320 -0.043 0.000 0.224 13 A C 2.333 179.889 177.584 -0.046 0.000 1.190 13 A CA 2.191 54.189 52.037 -0.065 0.000 0.668 13 A CB -0.250 18.708 19.000 -0.071 0.000 0.820 13 A HN 0.891 nan 8.150 nan 0.000 0.474 14 G N -1.325 107.458 108.800 -0.028 0.000 3.393 14 G HA2 0.443 4.377 3.960 -0.043 0.000 0.255 14 G HA3 0.443 4.377 3.960 -0.043 0.000 0.255 14 G C 0.625 175.515 174.900 -0.016 0.000 1.097 14 G CA 0.510 45.597 45.100 -0.022 0.000 0.780 14 G HN 0.799 nan 8.290 nan 0.000 0.540 15 G N 0.071 108.863 108.800 -0.014 0.000 2.554 15 G HA2 0.236 4.171 3.960 -0.043 0.000 0.238 15 G HA3 0.236 4.171 3.960 -0.043 0.000 0.238 15 G C 0.939 175.831 174.900 -0.014 0.000 1.259 15 G CA -0.546 44.552 45.100 -0.004 0.000 0.843 15 G HN 0.333 nan 8.290 nan 0.000 0.582 16 R N 0.974 121.473 120.500 -0.001 0.000 2.081 16 R HA -0.114 4.200 4.340 -0.043 0.000 0.235 16 R C 2.591 178.881 176.300 -0.015 0.000 1.131 16 R CA 1.263 57.362 56.100 -0.001 0.000 0.960 16 R CB -0.260 30.049 30.300 0.015 0.000 0.856 16 R HN 0.417 nan 8.270 nan 0.000 0.436 17 M N 0.122 119.716 119.600 -0.011 0.000 2.067 17 M HA -0.055 4.399 4.480 -0.043 0.000 0.260 17 M C 2.473 178.680 176.300 -0.155 0.000 1.069 17 M CA 1.821 57.066 55.300 -0.092 0.000 1.117 17 M CB -1.583 30.979 32.600 -0.062 0.000 1.334 17 M HN 0.331 nan 8.290 nan 0.000 0.407 18 G N 0.013 108.755 108.800 -0.098 0.000 2.476 18 G HA2 -0.326 3.608 3.960 -0.043 0.000 0.218 18 G HA3 -0.326 3.608 3.960 -0.043 0.000 0.218 18 G C 1.767 176.602 174.900 -0.109 0.000 1.164 18 G CA 2.532 47.562 45.100 -0.116 0.000 0.768 18 G HN 0.533 nan 8.290 nan 0.000 0.560 19 R N 0.201 120.656 120.500 -0.076 0.000 2.096 19 R HA -0.117 4.197 4.340 -0.043 0.000 0.240 19 R C 2.482 178.738 176.300 -0.074 0.000 1.139 19 R CA 2.276 58.338 56.100 -0.063 0.000 0.952 19 R CB -1.309 28.966 30.300 -0.041 0.000 0.854 19 R HN 0.569 nan 8.270 nan 0.000 0.436 20 Q N 0.021 119.770 119.800 -0.085 0.000 2.123 20 Q HA 0.047 4.361 4.340 -0.043 0.000 0.199 20 Q C 2.453 178.377 176.000 -0.126 0.000 0.966 20 Q CA 1.335 57.085 55.803 -0.089 0.000 0.845 20 Q CB -0.075 28.618 28.738 -0.075 0.000 0.907 20 Q HN 0.570 nan 8.270 nan 0.000 0.439 21 L N 0.242 121.353 121.223 -0.187 0.000 2.127 21 L HA -0.199 4.116 4.340 -0.043 0.000 0.211 21 L C 2.250 179.034 176.870 -0.144 0.000 1.089 21 L CA 0.869 55.581 54.840 -0.213 0.000 0.757 21 L CB -0.410 41.466 42.059 -0.306 0.000 0.899 21 L HN 0.118 nan 8.230 nan 0.000 0.434 22 I N -0.686 119.812 120.570 -0.120 0.000 2.202 22 I HA -0.301 3.843 4.170 -0.043 0.000 0.242 22 I C 2.619 178.695 176.117 -0.068 0.000 1.091 22 I CA 1.452 62.699 61.300 -0.090 0.000 1.368 22 I CB -0.248 37.708 38.000 -0.074 0.000 1.058 22 I HN 0.307 nan 8.210 nan 0.000 0.410 23 Q N 0.189 119.951 119.800 -0.064 0.000 2.167 23 Q HA -0.148 4.166 4.340 -0.043 0.000 0.202 23 Q C 2.354 178.327 176.000 -0.046 0.000 0.970 23 Q CA 1.544 57.318 55.803 -0.048 0.000 0.855 23 Q CB -0.429 28.283 28.738 -0.043 0.000 0.911 23 Q HN 0.578 nan 8.270 nan 0.000 0.438 24 A N 1.443 124.227 122.820 -0.060 0.000 1.929 24 A HA 0.014 4.308 4.320 -0.043 0.000 0.216 24 A C 2.344 179.903 177.584 -0.043 0.000 1.176 24 A CA 1.309 53.314 52.037 -0.053 0.000 0.628 24 A CB -0.623 18.334 19.000 -0.072 0.000 0.816 24 A HN 0.376 nan 8.150 nan 0.000 0.444 25 A N -0.191 122.597 122.820 -0.054 0.000 1.858 25 A HA 0.034 4.328 4.320 -0.043 0.000 0.216 25 A C 1.982 179.552 177.584 -0.024 0.000 1.190 25 A CA 1.624 53.637 52.037 -0.040 0.000 0.617 25 A CB -0.688 18.278 19.000 -0.056 0.000 0.827 25 A HN 0.363 nan 8.150 nan 0.000 0.443 26 L N -0.280 120.927 121.223 -0.027 0.000 1.934 26 L HA -0.249 4.065 4.340 -0.043 0.000 0.227 26 L C 3.058 179.920 176.870 -0.012 0.000 1.084 26 L CA 2.250 57.080 54.840 -0.018 0.000 0.790 26 L CB -1.657 40.389 42.059 -0.021 0.000 0.896 26 L HN 0.468 nan 8.230 nan 0.000 0.437 27 A N -0.618 122.192 122.820 -0.016 0.000 1.893 27 A HA -0.245 4.050 4.320 -0.043 0.000 0.222 27 A C 1.271 178.853 177.584 -0.004 0.000 1.309 27 A CA 1.879 53.909 52.037 -0.011 0.000 0.681 27 A CB -1.357 17.634 19.000 -0.015 0.000 0.842 27 A HN 0.354 nan 8.150 nan 0.000 0.468 28 L N 0.837 122.058 121.223 -0.003 0.000 2.418 28 L HA 0.318 4.632 4.340 -0.043 0.000 0.274 28 L C 0.366 177.243 176.870 0.012 0.000 1.135 28 L CA -0.145 54.698 54.840 0.006 0.000 0.870 28 L CB -0.382 41.682 42.059 0.010 0.000 1.154 28 L HN 0.518 nan 8.230 nan 0.000 0.462 29 E N 4.571 124.780 120.200 0.015 0.000 2.608 29 E HA 0.291 4.615 4.350 -0.043 0.000 0.259 29 E C 1.134 177.748 176.600 0.023 0.000 0.951 29 E CA 1.161 57.571 56.400 0.017 0.000 0.945 29 E CB 0.031 29.741 29.700 0.017 0.000 0.916 29 E HN 0.992 nan 8.360 nan 0.000 0.477 30 G N 2.155 110.969 108.800 0.022 0.000 2.194 30 G HA2 -0.252 3.683 3.960 -0.043 0.000 0.236 30 G HA3 -0.252 3.683 3.960 -0.043 0.000 0.236 30 G C 0.057 174.976 174.900 0.032 0.000 0.987 30 G CA 0.057 45.173 45.100 0.027 0.000 0.635 30 G HN 1.188 nan 8.290 nan 0.000 0.520 31 V N -2.441 117.490 119.914 0.030 0.000 2.815 31 V HA 0.906 5.000 4.120 -0.043 0.000 0.314 31 V C -0.328 175.782 176.094 0.026 0.000 1.064 31 V CA -0.632 61.688 62.300 0.033 0.000 0.952 31 V CB 2.014 33.854 31.823 0.029 0.000 1.020 31 V HN 0.558 nan 8.190 nan 0.000 0.439 32 Q N 2.070 121.890 119.800 0.032 0.000 2.359 32 Q HA 0.473 4.787 4.340 -0.043 0.000 0.274 32 Q C -1.437 174.582 176.000 0.031 0.000 1.074 32 Q CA -0.898 54.922 55.803 0.029 0.000 0.810 32 Q CB 2.648 31.406 28.738 0.034 0.000 1.342 32 Q HN 1.009 nan 8.270 nan 0.000 0.427 33 L N 4.254 125.488 121.223 0.018 0.000 2.638 33 L HA 0.086 4.400 4.340 -0.043 0.000 0.273 33 L C 1.107 178.003 176.870 0.043 0.000 1.147 33 L CA 0.495 55.341 54.840 0.011 0.000 0.941 33 L CB 0.244 42.299 42.059 -0.007 0.000 1.251 33 L HN 1.032 nan 8.230 nan 0.000 0.479 34 G N 3.805 112.650 108.800 0.076 0.000 2.454 34 G HA2 0.177 4.112 3.960 -0.043 0.000 0.214 34 G HA3 0.177 4.112 3.960 -0.043 0.000 0.214 34 G C 0.351 175.350 174.900 0.165 0.000 1.217 34 G CA 0.772 45.975 45.100 0.171 0.000 0.799 34 G HN 0.709 nan 8.290 nan 0.000 0.538 35 A N -1.926 120.950 122.820 0.092 0.000 2.593 35 A HA 0.804 5.099 4.320 -0.043 0.000 0.290 35 A C -0.982 176.554 177.584 -0.080 0.000 1.126 35 A CA 0.108 52.175 52.037 0.051 0.000 0.695 35 A CB 1.274 20.370 19.000 0.160 0.000 1.290 35 A HN 1.461 nan 8.150 nan 0.000 0.414 36 A N 1.069 123.852 122.820 -0.061 0.000 3.127 36 A HA 0.577 4.872 4.320 -0.043 0.000 0.319 36 A C -0.554 176.984 177.584 -0.076 0.000 1.104 36 A CA -0.270 51.709 52.037 -0.097 0.000 0.802 36 A CB -0.509 18.452 19.000 -0.065 0.000 1.193 36 A HN 0.711 nan 8.150 nan 0.000 0.479 37 L N 0.649 121.810 121.223 -0.104 0.000 2.461 37 L HA 0.622 4.937 4.340 -0.043 0.000 0.259 37 L C 0.735 177.583 176.870 -0.037 0.000 1.248 37 L CA 0.921 55.731 54.840 -0.049 0.000 0.823 37 L CB 0.177 42.214 42.059 -0.037 0.000 1.111 37 L HN 0.799 nan 8.230 nan 0.000 0.516 38 E N -1.208 118.994 120.200 0.003 0.000 2.427 38 E HA 0.321 4.645 4.350 -0.043 0.000 0.279 38 E C -1.170 175.451 176.600 0.035 0.000 1.120 38 E CA -0.761 55.647 56.400 0.013 0.000 0.869 38 E CB 0.760 30.459 29.700 -0.001 0.000 1.393 38 E HN 0.319 nan 8.360 nan 0.000 0.443 39 R N 1.082 121.602 120.500 0.034 0.000 2.756 39 R HA 0.065 4.379 4.340 -0.043 0.000 0.264 39 R C 0.914 177.228 176.300 0.024 0.000 1.026 39 R CA 0.545 56.664 56.100 0.032 0.000 1.121 39 R CB 0.322 30.635 30.300 0.021 0.000 0.999 39 R HN 0.607 nan 8.270 nan 0.000 0.449 40 E N 1.459 121.672 120.200 0.022 0.000 2.012 40 E HA -0.189 4.135 4.350 -0.043 0.000 0.197 40 E C 1.801 178.409 176.600 0.013 0.000 1.007 40 E CA 1.609 58.019 56.400 0.018 0.000 0.816 40 E CB -0.277 29.433 29.700 0.016 0.000 0.762 40 E HN 0.887 nan 8.360 nan 0.000 0.451 41 G N 0.803 109.609 108.800 0.009 0.000 2.601 41 G HA2 -0.195 3.740 3.960 -0.043 0.000 0.214 41 G HA3 -0.195 3.740 3.960 -0.043 0.000 0.214 41 G C 0.720 175.623 174.900 0.006 0.000 1.132 41 G CA 0.723 45.827 45.100 0.006 0.000 0.761 41 G HN 0.350 nan 8.290 nan 0.000 0.550 42 S N -0.087 115.617 115.700 0.007 0.000 2.566 42 S HA 0.386 4.830 4.470 -0.043 0.000 0.280 42 S C 1.590 176.193 174.600 0.004 0.000 1.343 42 S CA 0.514 58.717 58.200 0.005 0.000 1.036 42 S CB 0.494 63.698 63.200 0.006 0.000 0.866 42 S HN 0.489 nan 8.310 nan 0.000 0.526 43 S N 1.264 116.965 115.700 0.002 0.000 2.492 43 S HA 0.163 4.608 4.470 -0.043 0.000 0.218 43 S C 1.304 175.904 174.600 0.001 0.000 1.016 43 S CA 0.059 58.260 58.200 0.001 0.000 0.916 43 S CB -0.296 62.904 63.200 -0.001 0.000 0.791 43 S HN 0.627 nan 8.310 nan 0.000 0.513 44 L N 1.508 122.731 121.223 -0.000 0.000 2.558 44 L HA 0.283 4.597 4.340 -0.043 0.000 0.225 44 L C 0.253 177.123 176.870 -0.000 0.000 1.128 44 L CA -0.314 54.525 54.840 -0.002 0.000 0.868 44 L CB -0.177 41.878 42.059 -0.006 0.000 1.006 44 L HN 0.294 nan 8.230 nan 0.000 0.454 45 L N 0.715 121.940 121.223 0.003 0.000 2.554 45 L HA -0.010 4.304 4.340 -0.043 0.000 0.293 45 L C 1.647 178.522 176.870 0.008 0.000 1.252 45 L CA 1.635 56.479 54.840 0.007 0.000 0.862 45 L CB -0.255 41.810 42.059 0.010 0.000 1.113 45 L HN 0.395 nan 8.230 nan 0.000 0.510 46 G N 1.558 110.365 108.800 0.012 0.000 2.916 46 G HA2 -0.471 3.463 3.960 -0.043 0.000 0.234 46 G HA3 -0.471 3.463 3.960 -0.043 0.000 0.234 46 G C 1.281 176.188 174.900 0.012 0.000 1.147 46 G CA 1.733 46.842 45.100 0.015 0.000 0.788 46 G HN 1.096 nan 8.290 nan 0.000 0.536 47 S N 1.278 116.983 115.700 0.008 0.000 2.502 47 S HA 0.095 4.539 4.470 -0.043 0.000 0.219 47 S C 1.248 175.851 174.600 0.005 0.000 1.064 47 S CA 2.171 60.374 58.200 0.006 0.000 1.173 47 S CB -0.725 62.477 63.200 0.003 0.000 1.118 47 S HN 0.739 nan 8.310 nan 0.000 0.406 48 D N 0.457 120.858 120.400 0.001 0.000 1.553 48 D HA 0.376 4.990 4.640 -0.043 0.000 0.223 48 D C 0.737 177.036 176.300 -0.002 0.000 1.158 48 D CA 1.553 55.552 54.000 -0.002 0.000 0.971 48 D CB -0.110 40.686 40.800 -0.007 0.000 1.981 48 D HN 0.914 nan 8.370 nan 0.000 0.579 49 A N -2.158 120.658 122.820 -0.007 0.000 5.463 49 A HA 0.620 4.915 4.320 -0.043 0.000 0.118 49 A C -0.593 176.982 177.584 -0.016 0.000 1.089 49 A CA -0.082 51.951 52.037 -0.007 0.000 1.812 49 A CB 0.115 19.112 19.000 -0.004 0.000 2.637 49 A HN 0.613 nan 8.150 nan 0.000 1.194 50 G N 0.715 109.505 108.800 -0.016 0.000 2.955 50 G HA2 0.558 4.492 3.960 -0.043 0.000 0.336 50 G HA3 0.558 4.492 3.960 -0.043 0.000 0.336 50 G C -0.667 174.221 174.900 -0.019 0.000 1.264 50 G CA 0.182 45.268 45.100 -0.024 0.000 1.096 50 G HN 0.551 nan 8.290 nan 0.000 0.486 51 E N 2.751 122.940 120.200 -0.019 0.000 3.254 51 E HA 0.172 4.496 4.350 -0.043 0.000 0.184 51 E C 0.722 177.312 176.600 -0.017 0.000 0.967 51 E CA -0.349 56.042 56.400 -0.015 0.000 1.311 51 E CB 0.804 30.497 29.700 -0.011 0.000 1.071 51 E HN 0.399 nan 8.360 nan 0.000 0.456 52 L N 0.230 121.440 121.223 -0.022 0.000 2.609 52 L HA 0.353 4.668 4.340 -0.043 0.000 0.230 52 L C 1.410 178.265 176.870 -0.025 0.000 1.064 52 L CA 0.514 55.340 54.840 -0.023 0.000 0.873 52 L CB 0.438 42.481 42.059 -0.026 0.000 1.139 52 L HN 0.226 nan 8.230 nan 0.000 0.490 53 A N 0.112 122.915 122.820 -0.029 0.000 2.503 53 A HA 0.407 4.701 4.320 -0.043 0.000 0.263 53 A C 1.482 179.053 177.584 -0.022 0.000 1.360 53 A CA 0.574 52.593 52.037 -0.029 0.000 0.969 53 A CB -1.018 17.961 19.000 -0.036 0.000 1.000 53 A HN 0.545 nan 8.150 nan 0.000 0.530 54 G N 0.458 109.247 108.800 -0.018 0.000 2.692 54 G HA2 -0.067 3.867 3.960 -0.043 0.000 0.339 54 G HA3 -0.067 3.867 3.960 -0.043 0.000 0.339 54 G C 1.324 176.216 174.900 -0.014 0.000 1.226 54 G CA 2.185 47.277 45.100 -0.014 0.000 0.979 54 G HN 2.159 nan 8.290 nan 0.000 0.549 55 A N -0.883 121.930 122.820 -0.012 0.000 2.799 55 A HA 0.200 4.495 4.320 -0.043 0.000 0.274 55 A C 2.503 180.081 177.584 -0.009 0.000 1.393 55 A CA 1.555 53.585 52.037 -0.011 0.000 0.909 55 A CB -1.703 17.288 19.000 -0.015 0.000 1.012 55 A HN 3.080 nan 8.150 nan 0.000 0.653 56 G N -1.082 107.713 108.800 -0.008 0.000 2.684 56 G HA2 -0.308 3.627 3.960 -0.043 0.000 0.332 56 G HA3 -0.308 3.627 3.960 -0.043 0.000 0.332 56 G C 0.096 174.993 174.900 -0.005 0.000 1.306 56 G CA 1.263 46.360 45.100 -0.006 0.000 1.002 56 G HN 1.389 nan 8.290 nan 0.000 0.545 57 K N 0.743 121.141 120.400 -0.003 0.000 2.227 57 K HA 0.574 4.869 4.320 -0.043 0.000 0.280 57 K C 1.209 177.808 176.600 -0.001 0.000 1.041 57 K CA 0.688 56.974 56.287 -0.002 0.000 0.905 57 K CB 1.577 34.077 32.500 0.000 0.000 1.068 57 K HN 0.692 nan 8.250 nan 0.000 0.470 58 T N -0.456 114.098 114.554 -0.001 0.000 2.959 58 T HA 0.212 4.537 4.350 -0.043 0.000 0.254 58 T C 1.229 175.932 174.700 0.005 0.000 1.003 58 T CA 0.571 62.672 62.100 0.000 0.000 0.950 58 T CB 0.137 69.003 68.868 -0.004 0.000 1.090 58 T HN 0.672 nan 8.240 nan 0.000 0.503 59 G N 0.801 109.605 108.800 0.006 0.000 2.175 59 G HA2 -0.182 3.753 3.960 -0.043 0.000 0.244 59 G HA3 -0.182 3.753 3.960 -0.043 0.000 0.244 59 G C 0.200 175.110 174.900 0.016 0.000 0.982 59 G CA 0.273 45.380 45.100 0.011 0.000 0.641 59 G HN 1.498 nan 8.290 nan 0.000 0.527 60 V N 0.257 120.180 119.914 0.014 0.000 2.495 60 V HA 0.878 4.973 4.120 -0.043 0.000 0.298 60 V C -0.223 175.879 176.094 0.014 0.000 1.031 60 V CA 0.420 62.733 62.300 0.021 0.000 0.871 60 V CB 2.101 33.939 31.823 0.026 0.000 0.988 60 V HN 0.385 nan 8.190 nan 0.000 0.432 61 T N 5.588 120.154 114.554 0.020 0.000 2.807 61 T HA 0.439 4.763 4.350 -0.043 0.000 0.279 61 T C -0.480 174.228 174.700 0.014 0.000 0.993 61 T CA -0.049 62.059 62.100 0.015 0.000 0.970 61 T CB 1.473 70.352 68.868 0.019 0.000 0.950 61 T HN 1.058 nan 8.240 nan 0.000 0.441 62 V N 4.896 124.813 119.914 0.004 0.000 2.999 62 V HA 0.313 4.408 4.120 -0.043 0.000 0.307 62 V C -0.240 175.861 176.094 0.011 0.000 1.084 62 V CA 0.825 63.124 62.300 -0.001 0.000 1.155 62 V CB 0.933 32.751 31.823 -0.008 0.000 0.975 62 V HN 0.910 nan 8.190 nan 0.000 0.490 63 Q N 3.075 122.883 119.800 0.013 0.000 3.080 63 Q HA 0.476 4.791 4.340 -0.043 0.000 0.380 63 Q C -0.028 175.989 176.000 0.028 0.000 0.757 63 Q CA -0.072 55.747 55.803 0.027 0.000 0.878 63 Q CB 1.236 30.000 28.738 0.044 0.000 1.438 63 Q HN 0.685 nan 8.270 nan 0.000 0.419 64 S N -1.071 114.652 115.700 0.038 0.000 2.389 64 S HA 0.091 4.536 4.470 -0.043 0.000 0.261 64 S C -0.681 173.944 174.600 0.042 0.000 0.992 64 S CA 0.192 58.415 58.200 0.038 0.000 1.497 64 S CB 0.578 63.798 63.200 0.032 0.000 1.217 64 S HN 0.386 nan 8.310 nan 0.000 0.633 65 S N 1.117 116.846 115.700 0.049 0.000 2.473 65 S HA 0.623 5.067 4.470 -0.043 0.000 0.307 65 S C 0.866 175.493 174.600 0.046 0.000 1.094 65 S CA -0.630 57.602 58.200 0.053 0.000 1.070 65 S CB 0.951 64.197 63.200 0.076 0.000 1.019 65 S HN 0.361 nan 8.310 nan 0.000 0.480 66 L N 3.447 124.642 121.223 -0.046 0.000 2.093 66 L HA -0.043 4.272 4.340 -0.043 0.000 0.208 66 L C 1.664 178.640 176.870 0.177 0.000 1.085 66 L CA 1.341 56.042 54.840 -0.232 0.000 0.755 66 L CB -0.467 40.840 42.059 -1.253 0.000 0.904 66 L HN 0.611 nan 8.230 nan 0.000 0.435 67 D N 0.643 121.229 120.400 0.310 0.000 2.117 67 D HA -0.173 4.441 4.640 -0.043 0.000 0.197 67 D C 2.274 178.699 176.300 0.209 0.000 0.987 67 D CA 1.222 55.428 54.000 0.344 0.000 0.829 67 D CB -0.268 40.685 40.800 0.255 0.000 0.961 67 D HN 0.280 nan 8.370 nan 0.000 0.460 68 A N 0.153 123.066 122.820 0.156 0.000 2.009 68 A HA -0.174 4.120 4.320 -0.043 0.000 0.222 68 A C 2.126 179.790 177.584 0.132 0.000 1.175 68 A CA 1.778 53.886 52.037 0.118 0.000 0.651 68 A CB -0.445 18.612 19.000 0.095 0.000 0.815 68 A HN 0.272 nan 8.150 nan 0.000 0.459 69 V N -0.539 119.491 119.914 0.194 0.000 3.382 69 V HA 0.074 4.169 4.120 -0.043 0.000 0.296 69 V C 1.763 177.984 176.094 0.212 0.000 1.529 69 V CA 0.664 63.097 62.300 0.222 0.000 1.048 69 V CB 0.207 32.205 31.823 0.291 0.000 0.878 69 V HN 0.654 nan 8.190 nan 0.000 0.442 70 K N 1.743 122.291 120.400 0.246 0.000 2.366 70 K HA -0.220 4.074 4.320 -0.043 0.000 0.202 70 K C 0.782 177.210 176.600 -0.287 0.000 1.045 70 K CA 2.495 58.873 56.287 0.151 0.000 0.934 70 K CB -0.324 32.518 32.500 0.571 0.000 0.746 70 K HN 0.682 nan 8.250 nan 0.000 0.470 71 D N -0.171 120.135 120.400 -0.157 0.000 2.350 71 D HA 0.000 4.615 4.640 -0.043 0.000 0.213 71 D C 0.192 176.390 176.300 -0.171 0.000 1.031 71 D CA 0.067 53.969 54.000 -0.163 0.000 0.861 71 D CB 0.175 40.936 40.800 -0.065 0.000 0.926 71 D HN 0.143 nan 8.370 nan 0.000 0.520 72 D N -0.319 119.980 120.400 -0.168 0.000 2.388 72 D HA 0.194 4.808 4.640 -0.043 0.000 0.221 72 D C -0.281 176.098 176.300 0.132 0.000 1.133 72 D CA -0.122 53.890 54.000 0.021 0.000 0.831 72 D CB 0.101 40.986 40.800 0.141 0.000 0.962 72 D HN 0.300 nan 8.370 nan 0.000 0.502 73 F N -2.679 117.327 119.950 0.094 0.000 2.807 73 F HA 0.415 4.924 4.527 -0.030 0.000 0.316 73 F C -0.233 175.636 175.800 0.115 0.000 1.162 73 F CA -0.974 57.082 58.000 0.093 0.000 0.910 73 F CB 0.826 39.884 39.000 0.097 0.000 1.314 73 F HN -0.382 nan 8.300 nan 0.000 0.454 74 D N 0.178 120.796 120.400 0.364 0.000 2.597 74 D HA 0.223 4.837 4.640 -0.043 0.000 0.261 74 D C -0.380 176.153 176.300 0.388 0.000 1.023 74 D CA 1.066 55.223 54.000 0.262 0.000 0.927 74 D CB 1.633 42.526 40.800 0.156 0.000 1.168 74 D HN 0.195 nan 8.370 nan 0.000 0.491 75 V N 1.651 121.798 119.914 0.388 0.000 2.555 75 V HA 0.291 4.385 4.120 -0.043 0.000 0.302 75 V C -0.839 175.407 176.094 0.254 0.000 1.038 75 V CA -0.772 61.716 62.300 0.312 0.000 0.887 75 V CB 2.192 34.139 31.823 0.207 0.000 0.991 75 V HN -0.033 nan 8.190 nan 0.000 0.434 76 F N 5.506 125.513 119.950 0.096 0.000 2.361 76 F HA 0.588 5.089 4.527 -0.042 0.000 0.364 76 F C 0.061 175.844 175.800 -0.029 0.000 1.120 76 F CA -0.488 57.465 58.000 -0.079 0.000 1.102 76 F CB 0.676 39.638 39.000 -0.063 0.000 1.183 76 F HN 0.321 nan 8.300 nan 0.000 0.476 77 I N 5.686 126.015 120.570 -0.402 0.000 2.304 77 I HA 0.200 4.344 4.170 -0.043 0.000 0.291 77 I C -0.546 175.356 176.117 -0.358 0.000 1.018 77 I CA -0.285 60.875 61.300 -0.232 0.000 1.260 77 I CB 0.895 38.775 38.000 -0.200 0.000 1.390 77 I HN 0.436 nan 8.210 nan 0.000 0.475 78 D N 7.403 127.797 120.400 -0.010 0.000 2.462 78 D HA 0.297 4.912 4.640 -0.043 0.000 0.245 78 D C -1.329 175.071 176.300 0.167 0.000 1.122 78 D CA -0.358 53.692 54.000 0.083 0.000 0.864 78 D CB 1.101 42.052 40.800 0.251 0.000 1.098 78 D HN 0.181 nan 8.370 nan 0.000 0.541 79 F N 2.410 122.341 119.950 -0.031 0.000 2.453 79 F HA 0.279 4.780 4.527 -0.044 0.000 0.358 79 F C 1.062 176.872 175.800 0.017 0.000 1.129 79 F CA -0.332 57.673 58.000 0.008 0.000 1.200 79 F CB 1.736 40.712 39.000 -0.039 0.000 1.431 79 F HN 0.143 nan 8.300 nan 0.000 0.503 80 T N 0.322 114.955 114.554 0.132 0.000 2.206 80 T HA 0.501 4.825 4.350 -0.043 0.000 0.168 80 T C -0.728 173.992 174.700 0.032 0.000 0.753 80 T CA -0.294 61.872 62.100 0.111 0.000 1.041 80 T CB 0.685 69.674 68.868 0.201 0.000 2.919 80 T HN 0.046 nan 8.240 nan 0.000 0.392 81 R N 0.685 121.178 120.500 -0.011 0.000 2.668 81 R HA 0.486 4.800 4.340 -0.043 0.000 0.272 81 R C -2.470 173.709 176.300 -0.202 0.000 1.019 81 R CA -2.298 53.735 56.100 -0.111 0.000 0.894 81 R CB 1.117 31.370 30.300 -0.078 0.000 1.228 81 R HN 0.071 nan 8.270 nan 0.000 0.460 82 P HA -0.195 nan 4.420 nan 0.000 0.216 82 P C 0.482 177.647 177.300 -0.225 0.000 1.150 82 P CA 1.334 64.036 63.100 -0.665 0.000 0.843 82 P CB 0.374 31.585 31.700 -0.815 0.000 0.787 83 E N -0.445 119.661 120.200 -0.157 0.000 2.033 83 E HA -0.186 4.138 4.350 -0.043 0.000 0.199 83 E C 2.373 178.899 176.600 -0.124 0.000 1.011 83 E CA 2.072 58.412 56.400 -0.100 0.000 0.815 83 E CB -1.934 27.713 29.700 -0.089 0.000 0.755 83 E HN 0.268 nan 8.360 nan 0.000 0.451 84 G N 0.797 109.508 108.800 -0.149 0.000 2.422 84 G HA2 -0.263 3.671 3.960 -0.043 0.000 0.218 84 G HA3 -0.263 3.671 3.960 -0.043 0.000 0.218 84 G C 1.719 176.336 174.900 -0.470 0.000 1.146 84 G CA 1.580 46.476 45.100 -0.340 0.000 0.769 84 G HN 0.308 nan 8.290 nan 0.000 0.547 85 T N 1.569 116.116 114.554 -0.012 0.000 2.708 85 T HA -0.050 4.275 4.350 -0.043 0.000 0.266 85 T C 2.425 177.182 174.700 0.097 0.000 1.037 85 T CA 0.963 63.194 62.100 0.218 0.000 1.146 85 T CB -0.281 68.820 68.868 0.390 0.000 0.865 85 T HN 0.167 nan 8.240 nan 0.000 0.435 86 L N 1.278 122.550 121.223 0.081 0.000 2.089 86 L HA -0.210 4.105 4.340 -0.043 0.000 0.213 86 L C 2.499 179.339 176.870 -0.049 0.000 1.079 86 L CA 1.137 55.991 54.840 0.023 0.000 0.758 86 L CB -0.800 41.283 42.059 0.040 0.000 0.891 86 L HN 0.277 nan 8.230 nan 0.000 0.433 87 N N -1.027 117.584 118.700 -0.149 0.000 2.109 87 N HA -0.146 4.569 4.740 -0.043 0.000 0.188 87 N C 1.803 177.251 175.510 -0.104 0.000 1.034 87 N CA 1.110 54.067 53.050 -0.154 0.000 0.846 87 N CB -0.573 37.753 38.487 -0.267 0.000 1.010 87 N HN 0.356 nan 8.380 nan 0.000 0.425 88 H N 1.590 120.591 119.070 -0.116 0.000 2.289 88 H HA -0.112 4.417 4.556 -0.044 0.000 0.294 88 H C 2.310 177.523 175.328 -0.191 0.000 1.095 88 H CA 0.709 56.577 56.048 -0.300 0.000 1.256 88 H CB -0.833 28.764 29.762 -0.275 0.000 1.359 88 H HN 0.149 nan 8.280 nan 0.000 0.487 89 L N 0.118 121.360 121.223 0.032 0.000 1.951 89 L HA -0.280 4.034 4.340 -0.043 0.000 0.222 89 L C 2.681 179.548 176.870 -0.004 0.000 1.078 89 L CA 1.721 56.563 54.840 0.003 0.000 0.778 89 L CB -0.654 41.395 42.059 -0.016 0.000 0.893 89 L HN 0.323 nan 8.230 nan 0.000 0.436 90 A N -0.965 121.851 122.820 -0.006 0.000 1.986 90 A HA -0.314 3.980 4.320 -0.043 0.000 0.220 90 A C 2.047 179.614 177.584 -0.028 0.000 1.171 90 A CA 2.029 54.056 52.037 -0.016 0.000 0.640 90 A CB -0.933 18.061 19.000 -0.011 0.000 0.811 90 A HN 0.584 nan 8.150 nan 0.000 0.451 91 F N 0.223 120.059 119.950 -0.189 0.000 2.084 91 F HA -0.185 4.321 4.527 -0.034 0.000 0.296 91 F C 2.496 178.036 175.800 -0.433 0.000 1.111 91 F CA 1.626 59.429 58.000 -0.327 0.000 1.224 91 F CB -0.771 38.069 39.000 -0.266 0.000 0.991 91 F HN 0.287 nan 8.300 nan 0.000 0.471 92 C N 1.100 120.466 119.300 0.109 0.000 2.429 92 C HA -0.144 4.291 4.460 -0.043 0.000 0.277 92 C C 2.893 177.862 174.990 -0.036 0.000 1.262 92 C CA 1.151 60.212 59.018 0.070 0.000 1.733 92 C CB -1.296 26.498 27.740 0.090 0.000 2.010 92 C HN 0.477 nan 8.230 nan 0.000 0.483 93 R N 0.737 121.208 120.500 -0.049 0.000 2.096 93 R HA -0.202 4.112 4.340 -0.043 0.000 0.240 93 R C 2.593 178.852 176.300 -0.068 0.000 1.139 93 R CA 2.538 58.612 56.100 -0.043 0.000 0.952 93 R CB -0.645 29.629 30.300 -0.044 0.000 0.854 93 R HN 0.679 nan 8.270 nan 0.000 0.436 94 Q N 0.645 120.352 119.800 -0.155 0.000 1.956 94 Q HA -0.209 4.105 4.340 -0.043 0.000 0.208 94 Q C 1.761 177.750 176.000 -0.018 0.000 0.998 94 Q CA 2.096 57.811 55.803 -0.147 0.000 0.855 94 Q CB -1.283 27.251 28.738 -0.339 0.000 0.928 94 Q HN 0.663 nan 8.270 nan 0.000 0.418 95 H N -0.583 118.342 119.070 -0.242 0.000 2.547 95 H HA 0.415 4.959 4.556 -0.019 0.000 0.274 95 H C 1.410 176.698 175.328 -0.067 0.000 1.024 95 H CA -0.173 55.763 56.048 -0.186 0.000 1.155 95 H CB -0.518 29.087 29.762 -0.261 0.000 1.344 95 H HN 0.824 nan 8.280 nan 0.000 0.598 96 G N 1.546 110.380 108.800 0.057 0.000 2.323 96 G HA2 -0.298 3.637 3.960 -0.043 0.000 0.292 96 G HA3 -0.298 3.637 3.960 -0.043 0.000 0.292 96 G C -0.182 174.782 174.900 0.106 0.000 1.040 96 G CA -0.125 45.012 45.100 0.062 0.000 0.942 96 G HN 0.146 nan 8.290 nan 0.000 0.506 97 K N 0.410 120.897 120.400 0.145 0.000 2.276 97 K HA 0.525 4.820 4.320 -0.043 0.000 0.283 97 K C 0.999 177.734 176.600 0.224 0.000 1.044 97 K CA 0.058 56.489 56.287 0.240 0.000 0.944 97 K CB 1.205 33.939 32.500 0.391 0.000 1.012 97 K HN 0.414 nan 8.250 nan 0.000 0.472 98 G N 2.528 111.473 108.800 0.242 0.000 2.403 98 G HA2 0.426 4.361 3.960 -0.043 0.000 0.259 98 G HA3 0.426 4.361 3.960 -0.043 0.000 0.259 98 G C -0.301 174.763 174.900 0.273 0.000 1.244 98 G CA -0.423 44.815 45.100 0.229 0.000 0.849 98 G HN 0.444 nan 8.290 nan 0.000 0.532 99 M N 0.746 120.499 119.600 0.255 0.000 2.761 99 M HA 0.520 4.974 4.480 -0.043 0.000 0.305 99 M C -0.943 175.521 176.300 0.274 0.000 1.235 99 M CA -0.893 54.573 55.300 0.278 0.000 0.850 99 M CB 2.918 35.668 32.600 0.251 0.000 1.744 99 M HN 0.189 nan 8.290 nan 0.000 0.480 100 V N 2.624 122.692 119.914 0.257 0.000 2.439 100 V HA 0.389 4.484 4.120 -0.043 0.000 0.277 100 V C -1.075 175.159 176.094 0.232 0.000 1.008 100 V CA -0.452 62.014 62.300 0.276 0.000 0.846 100 V CB 1.414 33.355 31.823 0.196 0.000 1.031 100 V HN 0.596 nan 8.190 nan 0.000 0.441 101 I N 3.477 124.218 120.570 0.285 0.000 2.315 101 I HA 0.537 4.682 4.170 -0.043 0.000 0.291 101 I C 1.270 177.525 176.117 0.230 0.000 1.006 101 I CA 0.484 61.911 61.300 0.213 0.000 1.265 101 I CB 1.713 39.819 38.000 0.176 0.000 1.387 101 I HN 0.621 nan 8.210 nan 0.000 0.475 102 G N 3.408 111.963 108.800 -0.409 0.000 3.079 102 G HA2 0.036 3.970 3.960 -0.043 0.000 0.233 102 G HA3 0.036 3.970 3.960 -0.043 0.000 0.233 102 G C 0.541 175.108 174.900 -0.556 0.000 1.062 102 G CA -0.031 44.584 45.100 -0.809 0.000 0.809 102 G HN 0.505 nan 8.290 nan 0.000 0.535 103 T N 2.179 116.569 114.554 -0.274 0.000 2.923 103 T HA 0.345 4.670 4.350 -0.043 0.000 0.304 103 T C 0.717 175.541 174.700 0.206 0.000 1.044 103 T CA 1.025 63.130 62.100 0.008 0.000 1.141 103 T CB 0.812 69.756 68.868 0.126 0.000 1.023 103 T HN 0.423 nan 8.240 nan 0.000 0.533 104 T N -0.929 113.650 114.554 0.043 0.000 2.924 104 T HA 0.673 4.997 4.350 -0.043 0.000 0.291 104 T C 0.876 175.527 174.700 -0.082 0.000 1.045 104 T CA -0.185 61.965 62.100 0.085 0.000 1.015 104 T CB 1.964 70.847 68.868 0.025 0.000 1.103 104 T HN 1.128 nan 8.240 nan 0.000 0.496 105 G N 0.389 109.201 108.800 0.021 0.000 2.148 105 G HA2 -0.141 3.794 3.960 -0.043 0.000 0.203 105 G HA3 -0.141 3.794 3.960 -0.043 0.000 0.203 105 G C -0.159 174.694 174.900 -0.079 0.000 0.993 105 G CA -0.570 44.496 45.100 -0.057 0.000 0.661 105 G HN 0.731 nan 8.290 nan 0.000 0.518 106 F N 2.201 122.179 119.950 0.046 0.000 2.545 106 F HA 0.419 4.920 4.527 -0.043 0.000 0.348 106 F C 1.390 177.206 175.800 0.025 0.000 1.163 106 F CA 0.406 58.425 58.000 0.031 0.000 1.331 106 F CB 0.485 39.511 39.000 0.043 0.000 1.138 106 F HN 0.327 nan 8.300 nan 0.000 0.602 107 D N 0.160 120.682 120.400 0.202 0.000 2.507 107 D HA 0.144 4.759 4.640 -0.043 0.000 0.280 107 D C 0.720 177.090 176.300 0.117 0.000 1.219 107 D CA -0.402 53.668 54.000 0.118 0.000 1.085 107 D CB -0.012 40.828 40.800 0.067 0.000 1.134 107 D HN 0.617 nan 8.370 nan 0.000 0.583 108 E N -0.413 119.828 120.200 0.067 0.000 2.110 108 E HA -0.147 4.177 4.350 -0.043 0.000 0.193 108 E C 1.989 178.608 176.600 0.032 0.000 0.988 108 E CA 1.214 57.641 56.400 0.046 0.000 0.804 108 E CB -0.399 29.317 29.700 0.027 0.000 0.745 108 E HN 0.464 nan 8.360 nan 0.000 0.458 109 A N 1.813 124.655 122.820 0.036 0.000 1.902 109 A HA -0.084 4.211 4.320 -0.043 0.000 0.217 109 A C 2.513 180.107 177.584 0.017 0.000 1.181 109 A CA 1.724 53.774 52.037 0.021 0.000 0.623 109 A CB -1.329 17.686 19.000 0.024 0.000 0.818 109 A HN 0.356 nan 8.150 nan 0.000 0.443 110 G N -0.047 108.797 108.800 0.074 0.000 2.421 110 G HA2 -0.245 3.689 3.960 -0.043 0.000 0.216 110 G HA3 -0.245 3.689 3.960 -0.043 0.000 0.216 110 G C 1.646 176.450 174.900 -0.160 0.000 1.171 110 G CA 1.249 46.406 45.100 0.096 0.000 0.775 110 G HN 0.582 nan 8.290 nan 0.000 0.543 111 K N 0.134 120.464 120.400 -0.116 0.000 2.020 111 K HA -0.158 4.136 4.320 -0.043 0.000 0.212 111 K C 2.536 179.031 176.600 -0.175 0.000 1.050 111 K CA 1.630 57.800 56.287 -0.196 0.000 0.929 111 K CB -0.344 32.155 32.500 -0.002 0.000 0.714 111 K HN 0.382 nan 8.250 nan 0.000 0.443 112 Q N 0.653 120.400 119.800 -0.087 0.000 2.152 112 Q HA -0.225 4.089 4.340 -0.043 0.000 0.206 112 Q C 2.002 177.943 176.000 -0.099 0.000 0.985 112 Q CA 1.938 57.698 55.803 -0.072 0.000 0.863 112 Q CB -0.226 28.489 28.738 -0.039 0.000 0.904 112 Q HN 0.397 nan 8.270 nan 0.000 0.422 113 A N 0.188 122.940 122.820 -0.113 0.000 1.908 113 A HA -0.190 4.105 4.320 -0.043 0.000 0.218 113 A C 2.016 179.502 177.584 -0.163 0.000 1.181 113 A CA 1.603 53.572 52.037 -0.113 0.000 0.627 113 A CB -0.664 18.279 19.000 -0.095 0.000 0.818 113 A HN 0.510 nan 8.150 nan 0.000 0.445 114 I N -1.421 118.988 120.570 -0.268 0.000 2.315 114 I HA -0.190 3.954 4.170 -0.043 0.000 0.248 114 I C 2.662 178.645 176.117 -0.223 0.000 1.117 114 I CA 1.422 62.512 61.300 -0.349 0.000 1.404 114 I CB -0.190 37.377 38.000 -0.722 0.000 1.071 114 I HN 0.302 nan 8.210 nan 0.000 0.419 115 R N 0.669 121.069 120.500 -0.167 0.000 2.092 115 R HA -0.219 4.095 4.340 -0.043 0.000 0.231 115 R C 1.933 178.179 176.300 -0.091 0.000 1.119 115 R CA 1.930 57.968 56.100 -0.103 0.000 0.970 115 R CB -0.161 30.097 30.300 -0.070 0.000 0.864 115 R HN 0.283 nan 8.270 nan 0.000 0.440 116 D N -0.366 119.981 120.400 -0.088 0.000 2.097 116 D HA -0.078 4.536 4.640 -0.043 0.000 0.197 116 D C 1.719 177.981 176.300 -0.063 0.000 0.984 116 D CA 1.538 55.498 54.000 -0.066 0.000 0.826 116 D CB -0.072 40.692 40.800 -0.060 0.000 0.973 116 D HN 0.306 nan 8.370 nan 0.000 0.460 117 A N 0.583 123.357 122.820 -0.076 0.000 1.940 117 A HA -0.067 4.227 4.320 -0.043 0.000 0.219 117 A C 2.363 179.918 177.584 -0.047 0.000 1.176 117 A CA 2.236 54.238 52.037 -0.059 0.000 0.631 117 A CB -1.123 17.837 19.000 -0.066 0.000 0.814 117 A HN 0.330 nan 8.150 nan 0.000 0.446 118 A N -0.054 122.727 122.820 -0.064 0.000 1.986 118 A HA 0.057 4.351 4.320 -0.043 0.000 0.220 118 A C 2.467 180.023 177.584 -0.046 0.000 1.171 118 A CA 2.182 54.181 52.037 -0.062 0.000 0.640 118 A CB -1.054 17.882 19.000 -0.107 0.000 0.811 118 A HN 1.260 nan 8.150 nan 0.000 0.451 119 A N -0.289 122.505 122.820 -0.044 0.000 1.971 119 A HA -0.264 4.030 4.320 -0.043 0.000 0.222 119 A C 1.637 179.213 177.584 -0.013 0.000 1.182 119 A CA 2.134 54.154 52.037 -0.029 0.000 0.649 119 A CB -0.378 18.605 19.000 -0.028 0.000 0.818 119 A HN 0.580 nan 8.150 nan 0.000 0.458 120 D N -2.737 117.657 120.400 -0.010 0.000 2.479 120 D HA 0.289 4.904 4.640 -0.043 0.000 0.221 120 D C -0.425 175.885 176.300 0.018 0.000 1.104 120 D CA 0.014 54.015 54.000 0.002 0.000 0.849 120 D CB 0.634 41.431 40.800 -0.005 0.000 1.072 120 D HN 0.356 nan 8.370 nan 0.000 0.502 121 I N 0.893 121.475 120.570 0.020 0.000 2.545 121 I HA 0.398 4.543 4.170 -0.043 0.000 0.292 121 I C -1.036 175.121 176.117 0.067 0.000 1.040 121 I CA -1.309 60.020 61.300 0.048 0.000 1.068 121 I CB 1.878 39.901 38.000 0.039 0.000 1.251 121 I HN -0.169 nan 8.210 nan 0.000 0.424 122 A N 8.082 130.977 122.820 0.125 0.000 2.396 122 A HA 0.632 4.926 4.320 -0.043 0.000 0.279 122 A C -0.464 177.272 177.584 0.253 0.000 1.165 122 A CA 0.147 52.316 52.037 0.221 0.000 0.824 122 A CB -0.562 18.593 19.000 0.258 0.000 1.100 122 A HN 0.573 nan 8.150 nan 0.000 0.516 123 I N 3.142 123.859 120.570 0.246 0.000 2.466 123 I HA 0.284 4.429 4.170 -0.043 0.000 0.289 123 I C -0.665 175.689 176.117 0.396 0.000 1.026 123 I CA -0.847 60.607 61.300 0.256 0.000 1.078 123 I CB 2.276 40.335 38.000 0.098 0.000 1.249 123 I HN 0.278 nan 8.210 nan 0.000 0.429 124 V N 6.392 126.574 119.914 0.448 0.000 2.364 124 V HA 0.337 4.431 4.120 -0.043 0.000 0.272 124 V C -0.665 175.718 176.094 0.482 0.000 1.036 124 V CA -0.443 62.139 62.300 0.470 0.000 0.880 124 V CB 0.973 33.094 31.823 0.497 0.000 0.991 124 V HN 0.448 nan 8.190 nan 0.000 0.460 125 F N 4.938 124.975 119.950 0.146 0.000 2.536 125 F HA 0.866 5.368 4.527 -0.041 0.000 0.322 125 F C -0.192 175.577 175.800 -0.052 0.000 1.144 125 F CA -1.194 56.846 58.000 0.066 0.000 0.924 125 F CB 1.412 40.398 39.000 -0.024 0.000 1.181 125 F HN 0.618 nan 8.300 nan 0.000 0.438 126 A N 3.664 126.268 122.820 -0.360 0.000 2.589 126 A HA 0.722 5.017 4.320 -0.043 0.000 0.296 126 A C -0.535 176.744 177.584 -0.508 0.000 1.062 126 A CA -0.169 51.484 52.037 -0.639 0.000 0.686 126 A CB 1.053 19.532 19.000 -0.868 0.000 1.282 126 A HN 1.367 nan 8.150 nan 0.000 0.404 127 A N 0.723 123.280 122.820 -0.438 0.000 2.251 127 A HA 0.391 4.685 4.320 -0.043 0.000 0.209 127 A C 0.526 178.014 177.584 -0.160 0.000 1.187 127 A CA 1.095 52.984 52.037 -0.246 0.000 0.823 127 A CB -0.493 18.383 19.000 -0.207 0.000 0.846 127 A HN 0.908 nan 8.150 nan 0.000 0.486 128 N N -1.773 116.813 118.700 -0.190 0.000 2.572 128 N HA 0.391 5.105 4.740 -0.043 0.000 0.287 128 N C -0.840 174.672 175.510 0.002 0.000 1.136 128 N CA -0.465 52.592 53.050 0.011 0.000 0.900 128 N CB 0.590 39.096 38.487 0.032 0.000 1.484 128 N HN -0.035 nan 8.380 nan 0.000 0.526 129 F N 1.426 121.601 119.950 0.374 0.000 2.692 129 F HA 0.271 4.772 4.527 -0.043 0.000 0.303 129 F C 1.365 177.329 175.800 0.274 0.000 1.114 129 F CA -0.062 58.140 58.000 0.338 0.000 1.361 129 F CB 0.324 39.599 39.000 0.457 0.000 1.063 129 F HN 0.332 nan 8.300 nan 0.000 0.550 130 S N -0.128 115.781 115.700 0.348 0.000 2.531 130 S HA 0.141 4.585 4.470 -0.043 0.000 0.279 130 S C 1.339 175.936 174.600 -0.005 0.000 1.305 130 S CA -0.408 57.800 58.200 0.014 0.000 1.058 130 S CB 0.972 64.068 63.200 -0.174 0.000 0.899 130 S HN 0.058 nan 8.310 nan 0.000 0.493 131 V N 5.886 125.804 119.914 0.006 0.000 2.379 131 V HA 0.017 4.111 4.120 -0.043 0.000 0.245 131 V C 2.569 178.648 176.094 -0.024 0.000 1.044 131 V CA 2.093 64.394 62.300 0.001 0.000 1.036 131 V CB -1.354 30.484 31.823 0.025 0.000 0.664 131 V HN 0.990 nan 8.190 nan 0.000 0.453 132 G N -0.069 108.732 108.800 0.002 0.000 2.446 132 G HA2 -0.215 3.719 3.960 -0.043 0.000 0.217 132 G HA3 -0.215 3.719 3.960 -0.043 0.000 0.217 132 G C 1.691 176.502 174.900 -0.147 0.000 1.168 132 G CA 1.260 46.404 45.100 0.073 0.000 0.771 132 G HN 0.362 nan 8.290 nan 0.000 0.551 133 V N 1.260 120.874 119.914 -0.500 0.000 2.407 133 V HA -0.187 3.907 4.120 -0.043 0.000 0.248 133 V C 2.617 178.596 176.094 -0.193 0.000 1.055 133 V CA 1.815 63.838 62.300 -0.463 0.000 1.049 133 V CB -0.352 31.220 31.823 -0.420 0.000 0.662 133 V HN 0.370 nan 8.190 nan 0.000 0.455 134 N N -0.083 118.535 118.700 -0.136 0.000 2.207 134 N HA -0.079 4.635 4.740 -0.043 0.000 0.182 134 N C 1.843 177.314 175.510 -0.064 0.000 1.020 134 N CA 1.282 54.275 53.050 -0.096 0.000 0.858 134 N CB -0.072 38.357 38.487 -0.098 0.000 0.991 134 N HN 0.334 nan 8.380 nan 0.000 0.427 135 V N 2.667 122.553 119.914 -0.047 0.000 2.255 135 V HA -0.267 3.828 4.120 -0.043 0.000 0.247 135 V C 2.569 178.659 176.094 -0.006 0.000 1.051 135 V CA 1.740 64.028 62.300 -0.019 0.000 1.018 135 V CB -0.592 31.231 31.823 0.000 0.000 0.641 135 V HN 0.350 nan 8.190 nan 0.000 0.445 136 M N -0.608 118.991 119.600 -0.001 0.000 2.106 136 M HA -0.224 4.230 4.480 -0.043 0.000 0.259 136 M C 2.103 178.413 176.300 0.018 0.000 1.068 136 M CA 2.074 57.389 55.300 0.025 0.000 1.100 136 M CB -0.258 32.366 32.600 0.041 0.000 1.351 136 M HN 0.279 nan 8.290 nan 0.000 0.404 137 L N 0.107 121.322 121.223 -0.012 0.000 2.093 137 L HA -0.194 4.120 4.340 -0.043 0.000 0.208 137 L C 2.589 179.466 176.870 0.012 0.000 1.085 137 L CA 0.953 55.791 54.840 -0.003 0.000 0.755 137 L CB -0.700 41.340 42.059 -0.032 0.000 0.904 137 L HN 0.298 nan 8.230 nan 0.000 0.435 138 K N 0.844 121.244 120.400 -0.000 0.000 2.057 138 K HA -0.116 4.179 4.320 -0.043 0.000 0.206 138 K C 1.953 178.560 176.600 0.010 0.000 1.050 138 K CA 1.524 57.813 56.287 0.003 0.000 0.935 138 K CB -0.474 32.020 32.500 -0.009 0.000 0.715 138 K HN 0.194 nan 8.250 nan 0.000 0.439 139 L N 0.138 121.369 121.223 0.013 0.000 2.093 139 L HA -0.106 4.208 4.340 -0.043 0.000 0.208 139 L C 2.281 179.162 176.870 0.017 0.000 1.085 139 L CA 0.822 55.666 54.840 0.008 0.000 0.755 139 L CB -0.337 41.732 42.059 0.017 0.000 0.904 139 L HN 0.146 nan 8.230 nan 0.000 0.435 140 L N 0.051 121.312 121.223 0.064 0.000 2.191 140 L HA -0.207 4.107 4.340 -0.043 0.000 0.212 140 L C 2.594 179.527 176.870 0.105 0.000 1.103 140 L CA 1.467 56.391 54.840 0.140 0.000 0.769 140 L CB -0.325 41.831 42.059 0.160 0.000 0.908 140 L HN 0.452 nan 8.230 nan 0.000 0.438 141 E N -0.765 119.468 120.200 0.056 0.000 2.190 141 E HA -0.142 4.183 4.350 -0.043 0.000 0.191 141 E C 1.918 178.515 176.600 -0.006 0.000 0.978 141 E CA 0.075 56.502 56.400 0.045 0.000 0.839 141 E CB 0.137 29.873 29.700 0.060 0.000 0.787 141 E HN 0.079 nan 8.360 nan 0.000 0.473 142 K N 1.691 122.076 120.400 -0.025 0.000 2.009 142 K HA -0.050 4.244 4.320 -0.043 0.000 0.210 142 K C 2.231 178.758 176.600 -0.123 0.000 1.049 142 K CA 1.784 58.038 56.287 -0.056 0.000 0.929 142 K CB -1.125 31.345 32.500 -0.050 0.000 0.714 142 K HN 0.291 nan 8.250 nan 0.000 0.440 143 A N 0.907 123.608 122.820 -0.198 0.000 1.948 143 A HA -0.171 4.123 4.320 -0.043 0.000 0.220 143 A C 2.343 179.629 177.584 -0.496 0.000 1.177 143 A CA 2.468 54.240 52.037 -0.442 0.000 0.636 143 A CB -0.768 17.791 19.000 -0.736 0.000 0.815 143 A HN 0.327 nan 8.150 nan 0.000 0.449 144 A N -0.780 121.889 122.820 -0.253 0.000 1.930 144 A HA -0.027 4.267 4.320 -0.043 0.000 0.215 144 A C 2.055 179.570 177.584 -0.114 0.000 1.176 144 A CA 1.545 53.525 52.037 -0.096 0.000 0.632 144 A CB -0.349 18.715 19.000 0.106 0.000 0.819 144 A HN 0.506 nan 8.150 nan 0.000 0.445 145 K N -0.534 119.812 120.400 -0.090 0.000 2.044 145 K HA -0.156 4.139 4.320 -0.043 0.000 0.210 145 K C 1.946 178.508 176.600 -0.065 0.000 1.049 145 K CA 1.713 57.963 56.287 -0.061 0.000 0.927 145 K CB -0.394 32.078 32.500 -0.047 0.000 0.713 145 K HN 0.347 nan 8.250 nan 0.000 0.443 146 V N 0.485 120.334 119.914 -0.108 0.000 2.346 146 V HA -0.134 3.960 4.120 -0.043 0.000 0.244 146 V C 1.561 177.571 176.094 -0.140 0.000 1.037 146 V CA 1.587 63.845 62.300 -0.070 0.000 1.029 146 V CB -0.024 31.789 31.823 -0.016 0.000 0.663 146 V HN 0.302 nan 8.190 nan 0.000 0.454 147 M N -0.398 118.963 119.600 -0.399 0.000 2.337 147 M HA 0.314 4.769 4.480 -0.043 0.000 0.256 147 M C 1.997 177.791 176.300 -0.843 0.000 1.075 147 M CA 0.765 55.643 55.300 -0.704 0.000 1.024 147 M CB 0.010 32.384 32.600 -0.376 0.000 1.429 147 M HN 0.401 nan 8.290 nan 0.000 0.497 148 G N 1.282 109.798 108.800 -0.475 0.000 2.442 148 G HA2 -0.207 3.728 3.960 -0.043 0.000 0.219 148 G HA3 -0.207 3.728 3.960 -0.043 0.000 0.219 148 G C 1.125 175.888 174.900 -0.228 0.000 1.141 148 G CA 1.043 46.035 45.100 -0.180 0.000 0.763 148 G HN 0.339 nan 8.290 nan 0.000 0.554 149 D N -0.762 119.415 120.400 -0.373 0.000 2.289 149 D HA 0.011 4.625 4.640 -0.043 0.000 0.207 149 D C 1.860 178.185 176.300 0.042 0.000 0.966 149 D CA 0.554 54.505 54.000 -0.083 0.000 0.868 149 D CB 0.077 40.968 40.800 0.151 0.000 0.943 149 D HN 0.465 nan 8.370 nan 0.000 0.514 150 Y N 0.805 121.126 120.300 0.034 0.000 2.436 150 Y HA 0.117 4.641 4.550 -0.043 0.000 0.288 150 Y C 1.515 177.436 175.900 0.035 0.000 1.112 150 Y CA -0.379 57.736 58.100 0.026 0.000 1.220 150 Y CB -1.259 37.213 38.460 0.020 0.000 1.073 150 Y HN -0.204 nan 8.280 nan 0.000 0.552 151 T N -0.628 113.921 114.554 -0.010 0.000 2.922 151 T HA 0.265 4.590 4.350 -0.043 0.000 0.285 151 T C -0.422 174.275 174.700 -0.005 0.000 1.005 151 T CA -0.931 61.187 62.100 0.030 0.000 1.061 151 T CB 1.572 70.492 68.868 0.086 0.000 1.007 151 T HN -0.055 nan 8.240 nan 0.000 0.502 152 D N 1.816 122.204 120.400 -0.019 0.000 2.317 152 D HA 0.329 4.943 4.640 -0.043 0.000 0.252 152 D C -0.077 176.131 176.300 -0.154 0.000 1.174 152 D CA -0.019 53.937 54.000 -0.072 0.000 0.866 152 D CB 0.780 41.545 40.800 -0.058 0.000 1.127 152 D HN 0.510 nan 8.370 nan 0.000 0.467 153 I N 2.343 122.773 120.570 -0.233 0.000 2.389 153 I HA 0.211 4.355 4.170 -0.043 0.000 0.288 153 I C 0.303 176.189 176.117 -0.386 0.000 0.999 153 I CA -0.644 60.400 61.300 -0.427 0.000 1.129 153 I CB 1.511 39.223 38.000 -0.480 0.000 1.288 153 I HN -0.006 nan 8.210 nan 0.000 0.444 154 E N 6.706 126.674 120.200 -0.387 0.000 2.288 154 E HA 0.633 4.957 4.350 -0.043 0.000 0.268 154 E C -1.009 175.385 176.600 -0.343 0.000 0.885 154 E CA -0.739 55.464 56.400 -0.329 0.000 0.767 154 E CB 3.536 33.110 29.700 -0.210 0.000 1.220 154 E HN 0.467 nan 8.360 nan 0.000 0.427 155 I N 2.874 123.213 120.570 -0.385 0.000 2.466 155 I HA 0.381 4.526 4.170 -0.043 0.000 0.289 155 I C -0.676 175.400 176.117 -0.069 0.000 1.026 155 I CA -0.668 60.480 61.300 -0.255 0.000 1.078 155 I CB 1.379 39.168 38.000 -0.351 0.000 1.249 155 I HN 0.292 nan 8.210 nan 0.000 0.429 156 I N 6.106 126.675 120.570 -0.002 0.000 2.418 156 I HA 0.342 4.487 4.170 -0.043 0.000 0.287 156 I C -0.633 175.508 176.117 0.040 0.000 1.008 156 I CA -0.357 60.959 61.300 0.027 0.000 1.104 156 I CB 1.736 39.729 38.000 -0.012 0.000 1.264 156 I HN 0.542 nan 8.210 nan 0.000 0.438 157 E N 5.447 125.678 120.200 0.052 0.000 2.266 157 E HA 0.905 5.229 4.350 -0.043 0.000 0.268 157 E C -1.298 175.255 176.600 -0.079 0.000 0.879 157 E CA -1.034 55.322 56.400 -0.072 0.000 0.762 157 E CB 2.107 31.818 29.700 0.017 0.000 1.199 157 E HN 0.564 nan 8.360 nan 0.000 0.422 158 A N 2.723 125.402 122.820 -0.236 0.000 2.342 158 A HA 0.749 5.043 4.320 -0.043 0.000 0.323 158 A C -1.302 176.037 177.584 -0.408 0.000 1.125 158 A CA -0.591 51.331 52.037 -0.190 0.000 0.785 158 A CB 0.602 19.503 19.000 -0.165 0.000 1.221 158 A HN 0.739 nan 8.150 nan 0.000 0.463 159 H N 0.173 119.151 119.070 -0.153 0.000 2.960 159 H HA 0.496 5.026 4.556 -0.043 0.000 0.338 159 H C 0.098 175.272 175.328 -0.256 0.000 1.261 159 H CA -0.516 55.410 56.048 -0.203 0.000 1.136 159 H CB 0.892 30.467 29.762 -0.310 0.000 1.875 159 H HN 0.867 nan 8.280 nan 0.000 0.550 160 H N 0.382 119.529 119.070 0.127 0.000 2.830 160 H HA 0.018 4.548 4.556 -0.043 0.000 0.382 160 H C 0.935 176.242 175.328 -0.035 0.000 1.423 160 H CA 0.019 56.084 56.048 0.028 0.000 1.464 160 H CB 0.866 30.658 29.762 0.050 0.000 1.495 160 H HN 0.799 nan 8.280 nan 0.000 0.617 161 R N 0.737 121.207 120.500 -0.050 0.000 2.323 161 R HA -0.056 4.258 4.340 -0.043 0.000 0.198 161 R C -0.062 176.078 176.300 -0.266 0.000 0.988 161 R CA 0.845 56.829 56.100 -0.193 0.000 1.041 161 R CB -0.491 29.668 30.300 -0.236 0.000 0.926 161 R HN 0.696 nan 8.270 nan 0.000 0.476 162 H N -0.001 119.295 119.070 0.377 0.000 2.648 162 H HA 0.210 4.741 4.556 -0.043 0.000 0.265 162 H C -0.031 175.420 175.328 0.205 0.000 0.961 162 H CA -0.299 55.921 56.048 0.287 0.000 1.185 162 H CB 0.558 30.473 29.762 0.256 0.000 1.449 162 H HN 0.057 nan 8.280 nan 0.000 0.523 163 K N 1.063 121.494 120.400 0.051 0.000 2.448 163 K HA 0.041 4.336 4.320 -0.043 0.000 0.278 163 K C 0.527 177.104 176.600 -0.038 0.000 1.009 163 K CA -0.000 56.251 56.287 -0.059 0.000 0.995 163 K CB 0.793 33.075 32.500 -0.365 0.000 0.917 163 K HN 0.017 nan 8.250 nan 0.000 0.481 164 V N 2.875 122.777 119.914 -0.020 0.000 3.635 164 V HA 0.030 4.125 4.120 -0.043 0.000 0.266 164 V C -0.926 175.140 176.094 -0.046 0.000 1.316 164 V CA 0.467 62.760 62.300 -0.013 0.000 1.060 164 V CB 0.173 32.005 31.823 0.015 0.000 0.820 164 V HN 0.965 nan 8.190 nan 0.000 0.447 165 D N 0.461 120.817 120.400 -0.074 0.000 2.481 165 D HA 0.673 5.287 4.640 -0.043 0.000 0.244 165 D C -0.458 175.772 176.300 -0.116 0.000 1.057 165 D CA -0.274 53.668 54.000 -0.096 0.000 0.848 165 D CB 1.932 42.671 40.800 -0.101 0.000 1.388 165 D HN 0.148 nan 8.370 nan 0.000 0.475 166 A N 1.943 124.687 122.820 -0.127 0.000 2.330 166 A HA 0.721 5.015 4.320 -0.043 0.000 0.313 166 A C -2.523 174.935 177.584 -0.211 0.000 1.124 166 A CA -1.211 50.754 52.037 -0.120 0.000 0.774 166 A CB 0.649 19.605 19.000 -0.074 0.000 1.198 166 A HN 0.481 nan 8.150 nan 0.000 0.465 167 P HA 0.438 nan 4.420 nan 0.000 0.279 167 P C 0.391 177.641 177.300 -0.083 0.000 1.276 167 P CA -0.400 62.639 63.100 -0.103 0.000 0.801 167 P CB 0.903 32.505 31.700 -0.163 0.000 1.127 168 S N -1.020 114.686 115.700 0.010 0.000 2.608 168 S HA 0.271 4.715 4.470 -0.043 0.000 0.261 168 S C 1.409 176.029 174.600 0.032 0.000 1.314 168 S CA 0.162 58.355 58.200 -0.012 0.000 0.992 168 S CB 0.410 63.632 63.200 0.038 0.000 0.935 168 S HN 0.530 nan 8.310 nan 0.000 0.564 169 G N -0.120 108.683 108.800 0.005 0.000 2.494 169 G HA2 0.007 3.941 3.960 -0.043 0.000 0.216 169 G HA3 0.007 3.941 3.960 -0.043 0.000 0.216 169 G C 1.194 176.091 174.900 -0.005 0.000 1.140 169 G CA 0.700 45.792 45.100 -0.014 0.000 0.801 169 G HN 0.725 nan 8.290 nan 0.000 0.536 170 T N 1.685 116.230 114.554 -0.014 0.000 2.821 170 T HA 0.033 4.358 4.350 -0.043 0.000 0.267 170 T C 2.820 177.477 174.700 -0.073 0.000 1.046 170 T CA 1.341 63.354 62.100 -0.145 0.000 1.139 170 T CB -0.254 68.339 68.868 -0.458 0.000 0.871 170 T HN 0.340 nan 8.240 nan 0.000 0.454 171 A N 1.731 124.615 122.820 0.107 0.000 1.858 171 A HA -0.019 4.275 4.320 -0.043 0.000 0.216 171 A C 2.298 180.059 177.584 0.295 0.000 1.190 171 A CA 1.254 53.470 52.037 0.297 0.000 0.617 171 A CB -0.917 18.349 19.000 0.443 0.000 0.827 171 A HN 0.478 nan 8.150 nan 0.000 0.443 172 L N -0.784 120.540 121.223 0.169 0.000 2.079 172 L HA -0.239 4.076 4.340 -0.043 0.000 0.210 172 L C 3.091 180.032 176.870 0.119 0.000 1.081 172 L CA 1.209 56.129 54.840 0.135 0.000 0.752 172 L CB -0.922 41.145 42.059 0.014 0.000 0.896 172 L HN 0.468 nan 8.230 nan 0.000 0.433 173 A N 0.217 123.071 122.820 0.057 0.000 1.883 173 A HA -0.250 4.044 4.320 -0.043 0.000 0.217 173 A C 2.330 179.941 177.584 0.046 0.000 1.186 173 A CA 1.972 54.021 52.037 0.020 0.000 0.624 173 A CB -0.523 18.459 19.000 -0.030 0.000 0.822 173 A HN 0.333 nan 8.150 nan 0.000 0.444 174 M N -0.583 119.054 119.600 0.062 0.000 2.108 174 M HA -0.125 4.329 4.480 -0.043 0.000 0.261 174 M C 2.292 178.641 176.300 0.081 0.000 1.066 174 M CA 1.513 56.852 55.300 0.064 0.000 1.107 174 M CB -0.629 32.013 32.600 0.071 0.000 1.356 174 M HN 0.518 nan 8.290 nan 0.000 0.406 175 G N -0.499 108.396 108.800 0.158 0.000 2.442 175 G HA2 -0.237 3.697 3.960 -0.043 0.000 0.219 175 G HA3 -0.237 3.697 3.960 -0.043 0.000 0.219 175 G C 1.418 176.394 174.900 0.127 0.000 1.141 175 G CA 1.106 46.311 45.100 0.176 0.000 0.763 175 G HN 0.490 nan 8.290 nan 0.000 0.554 176 E N -0.195 120.076 120.200 0.119 0.000 2.170 176 E HA 0.225 4.550 4.350 -0.043 0.000 0.191 176 E C 2.782 179.442 176.600 0.100 0.000 0.981 176 E CA 0.522 56.979 56.400 0.095 0.000 0.830 176 E CB -0.025 29.712 29.700 0.061 0.000 0.775 176 E HN 0.367 nan 8.360 nan 0.000 0.470 177 A N 0.637 123.508 122.820 0.085 0.000 1.930 177 A HA -0.119 4.176 4.320 -0.043 0.000 0.217 177 A C 2.045 179.707 177.584 0.131 0.000 1.175 177 A CA 0.833 52.933 52.037 0.105 0.000 0.627 177 A CB -0.373 18.668 19.000 0.069 0.000 0.815 177 A HN 0.193 nan 8.150 nan 0.000 0.443 178 I N -0.408 120.223 120.570 0.102 0.000 2.163 178 I HA -0.234 3.910 4.170 -0.043 0.000 0.240 178 I C 3.028 179.189 176.117 0.073 0.000 1.081 178 I CA 0.970 62.327 61.300 0.094 0.000 1.353 178 I CB -0.396 37.635 38.000 0.051 0.000 1.054 178 I HN 0.345 nan 8.210 nan 0.000 0.407 179 A N 0.121 122.984 122.820 0.071 0.000 1.903 179 A HA -0.333 3.962 4.320 -0.043 0.000 0.219 179 A C 2.353 179.987 177.584 0.083 0.000 1.191 179 A CA 2.261 54.338 52.037 0.067 0.000 0.638 179 A CB -1.225 17.826 19.000 0.084 0.000 0.823 179 A HN 0.606 nan 8.150 nan 0.000 0.451 180 H N -0.407 118.677 119.070 0.023 0.000 2.428 180 H HA 0.095 4.625 4.556 -0.043 0.000 0.296 180 H C 2.208 177.546 175.328 0.016 0.000 1.062 180 H CA 1.287 57.346 56.048 0.018 0.000 1.350 180 H CB -0.167 29.604 29.762 0.016 0.000 1.403 180 H HN 0.410 nan 8.280 nan 0.000 0.533 181 A N 1.486 124.265 122.820 -0.070 0.000 1.978 181 A HA -0.093 4.201 4.320 -0.043 0.000 0.220 181 A C 2.362 179.883 177.584 -0.106 0.000 1.170 181 A CA 1.167 53.145 52.037 -0.099 0.000 0.636 181 A CB -0.679 18.324 19.000 0.005 0.000 0.810 181 A HN 0.454 nan 8.150 nan 0.000 0.448 182 L N -0.985 120.200 121.223 -0.063 0.000 2.653 182 L HA 0.088 4.402 4.340 -0.043 0.000 0.232 182 L C -0.004 176.831 176.870 -0.058 0.000 1.169 182 L CA 0.019 54.831 54.840 -0.046 0.000 0.951 182 L CB -0.354 41.696 42.059 -0.015 0.000 1.181 182 L HN 0.239 nan 8.230 nan 0.000 0.460 183 D N 0.610 120.941 120.400 -0.115 0.000 3.039 183 D HA -0.234 4.381 4.640 -0.043 0.000 0.222 183 D C 0.721 177.007 176.300 -0.024 0.000 1.179 183 D CA 1.272 55.220 54.000 -0.087 0.000 0.880 183 D CB -0.302 40.463 40.800 -0.057 0.000 1.115 183 D HN 0.465 nan 8.370 nan 0.000 0.416 184 K N -0.014 120.383 120.400 -0.005 0.000 2.502 184 K HA 0.371 4.666 4.320 -0.043 0.000 0.252 184 K C -0.804 175.822 176.600 0.043 0.000 1.043 184 K CA -0.552 55.745 56.287 0.016 0.000 0.999 184 K CB 1.193 33.699 32.500 0.010 0.000 1.343 184 K HN -0.145 nan 8.250 nan 0.000 0.513 185 D N 1.361 121.785 120.400 0.041 0.000 2.593 185 D HA 0.119 4.733 4.640 -0.043 0.000 0.251 185 D C 0.638 176.968 176.300 0.050 0.000 1.140 185 D CA -0.522 53.510 54.000 0.052 0.000 0.855 185 D CB 1.694 42.521 40.800 0.044 0.000 1.267 185 D HN 0.381 nan 8.370 nan 0.000 0.532 186 L N 5.376 126.639 121.223 0.068 0.000 1.990 186 L HA -0.194 4.120 4.340 -0.043 0.000 0.213 186 L C 2.316 179.230 176.870 0.073 0.000 1.072 186 L CA 2.032 56.922 54.840 0.084 0.000 0.755 186 L CB -0.613 41.517 42.059 0.119 0.000 0.889 186 L HN 0.602 nan 8.230 nan 0.000 0.432 187 K N -1.678 118.765 120.400 0.071 0.000 2.281 187 K HA -0.193 4.102 4.320 -0.043 0.000 0.203 187 K C 1.263 177.889 176.600 0.043 0.000 1.046 187 K CA 1.708 58.036 56.287 0.068 0.000 0.938 187 K CB -0.556 31.979 32.500 0.059 0.000 0.737 187 K HN 0.388 nan 8.250 nan 0.000 0.458 188 D N 1.031 121.451 120.400 0.033 0.000 2.213 188 D HA -0.023 4.591 4.640 -0.043 0.000 0.205 188 D C 1.534 177.837 176.300 0.005 0.000 0.961 188 D CA 1.207 55.219 54.000 0.020 0.000 0.853 188 D CB 0.158 40.969 40.800 0.019 0.000 0.967 188 D HN 0.526 nan 8.370 nan 0.000 0.496 189 C N -0.273 119.027 119.300 0.000 0.000 3.125 189 C HA 0.802 5.236 4.460 -0.043 0.000 0.284 189 C C 0.932 175.891 174.990 -0.051 0.000 1.386 189 C CA -1.305 57.700 59.018 -0.022 0.000 1.763 189 C CB -0.881 26.847 27.740 -0.021 0.000 2.377 189 C HN 0.070 nan 8.230 nan 0.000 0.620 190 A N 1.290 124.068 122.820 -0.069 0.000 2.363 190 A HA 0.615 4.909 4.320 -0.043 0.000 0.270 190 A C -0.110 177.285 177.584 -0.316 0.000 1.121 190 A CA 0.118 52.047 52.037 -0.179 0.000 0.800 190 A CB 0.415 19.237 19.000 -0.297 0.000 1.052 190 A HN 1.542 nan 8.150 nan 0.000 0.493 191 V N 2.406 122.145 119.914 -0.291 0.000 2.482 191 V HA 0.603 4.697 4.120 -0.043 0.000 0.295 191 V C -0.799 175.218 176.094 -0.128 0.000 1.026 191 V CA -0.437 61.731 62.300 -0.220 0.000 0.856 191 V CB 0.853 32.626 31.823 -0.083 0.000 1.001 191 V HN 0.818 nan 8.190 nan 0.000 0.424 192 Y N 2.891 123.268 120.300 0.128 0.000 2.458 192 Y HA 0.507 5.031 4.550 -0.043 0.000 0.254 192 Y C 1.317 177.261 175.900 0.074 0.000 1.120 192 Y CA 0.054 58.220 58.100 0.110 0.000 1.282 192 Y CB 0.716 39.163 38.460 -0.021 0.000 1.109 192 Y HN 0.663 nan 8.280 nan 0.000 0.526 193 S N 0.050 115.855 115.700 0.176 0.000 2.548 193 S HA 0.678 5.123 4.470 -0.043 0.000 0.286 193 S C -0.680 173.957 174.600 0.063 0.000 1.098 193 S CA -0.889 57.376 58.200 0.108 0.000 0.930 193 S CB 1.955 65.208 63.200 0.089 0.000 1.070 193 S HN 0.091 nan 8.310 nan 0.000 0.480 194 R N 1.705 122.230 120.500 0.043 0.000 2.521 194 R HA 0.410 4.725 4.340 -0.043 0.000 0.295 194 R C -1.256 175.053 176.300 0.015 0.000 1.183 194 R CA -0.369 55.742 56.100 0.018 0.000 0.957 194 R CB 1.613 31.915 30.300 0.003 0.000 1.171 194 R HN 0.539 nan 8.270 nan 0.000 0.494 195 E N 1.477 121.687 120.200 0.016 0.000 2.272 195 E HA 0.464 4.788 4.350 -0.043 0.000 0.269 195 E C 0.104 176.716 176.600 0.021 0.000 0.877 195 E CA -0.082 56.329 56.400 0.018 0.000 0.755 195 E CB 2.098 31.813 29.700 0.024 0.000 1.192 195 E HN 0.680 nan 8.360 nan 0.000 0.422 196 G N 2.831 111.645 108.800 0.023 0.000 2.527 196 G HA2 -0.328 3.606 3.960 -0.043 0.000 0.268 196 G HA3 -0.328 3.606 3.960 -0.043 0.000 0.268 196 G C -0.430 174.496 174.900 0.045 0.000 1.175 196 G CA 0.472 45.599 45.100 0.045 0.000 0.962 196 G HN 0.744 nan 8.290 nan 0.000 0.560 197 H N 0.261 119.334 119.070 0.005 0.000 2.620 197 H HA 0.632 5.162 4.556 -0.043 0.000 0.313 197 H C 1.154 176.485 175.328 0.005 0.000 1.075 197 H CA 1.151 57.202 56.048 0.004 0.000 1.397 197 H CB 1.617 31.381 29.762 0.004 0.000 1.446 197 H HN 0.684 nan 8.280 nan 0.000 0.493 198 T N 2.451 116.823 114.554 -0.303 0.000 2.993 198 T HA 0.330 4.654 4.350 -0.043 0.000 0.260 198 T C 0.383 175.002 174.700 -0.135 0.000 0.939 198 T CA 0.615 62.645 62.100 -0.116 0.000 0.886 198 T CB -0.487 68.324 68.868 -0.095 0.000 1.209 198 T HN 1.124 nan 8.240 nan 0.000 0.518 199 G N 1.824 110.418 108.800 -0.343 0.000 2.781 199 G HA2 -0.131 3.803 3.960 -0.043 0.000 0.683 199 G HA3 -0.131 3.803 3.960 -0.043 0.000 0.683 199 G C -0.744 174.086 174.900 -0.116 0.000 1.390 199 G CA -0.480 44.519 45.100 -0.167 0.000 0.850 199 G HN 0.558 nan 8.290 nan 0.000 0.557 200 E N 0.087 120.250 120.200 -0.060 0.000 2.436 200 E HA 0.132 4.456 4.350 -0.043 0.000 0.262 200 E C 1.100 177.677 176.600 -0.038 0.000 1.063 200 E CA -0.068 56.305 56.400 -0.045 0.000 0.944 200 E CB 0.729 30.416 29.700 -0.021 0.000 0.950 200 E HN 0.654 nan 8.360 nan 0.000 0.444 201 R N 1.443 121.921 120.500 -0.038 0.000 2.537 201 R HA 0.101 4.415 4.340 -0.043 0.000 0.280 201 R C -0.745 175.538 176.300 -0.029 0.000 1.058 201 R CA -0.319 55.759 56.100 -0.038 0.000 1.057 201 R CB 0.505 30.780 30.300 -0.042 0.000 0.973 201 R HN 0.276 nan 8.270 nan 0.000 0.438 202 V N 7.245 127.142 119.914 -0.029 0.000 2.546 202 V HA 0.246 4.340 4.120 -0.043 0.000 0.284 202 V C -1.883 174.196 176.094 -0.024 0.000 1.050 202 V CA -1.760 60.527 62.300 -0.021 0.000 0.981 202 V CB 1.244 33.057 31.823 -0.017 0.000 0.990 202 V HN 0.845 nan 8.190 nan 0.000 0.474 203 P HA 0.265 nan 4.420 nan 0.000 0.271 203 P C 0.946 178.237 177.300 -0.016 0.000 1.216 203 P CA 1.072 64.165 63.100 -0.012 0.000 0.771 203 P CB 0.904 32.604 31.700 0.001 0.000 0.864 204 G N 1.641 110.427 108.800 -0.023 0.000 2.253 204 G HA2 -0.251 3.684 3.960 -0.043 0.000 0.251 204 G HA3 -0.251 3.684 3.960 -0.043 0.000 0.251 204 G C 0.455 175.328 174.900 -0.044 0.000 0.998 204 G CA 0.471 45.555 45.100 -0.027 0.000 0.621 204 G HN 0.845 nan 8.290 nan 0.000 0.524 205 T N -0.360 114.164 114.554 -0.051 0.000 2.900 205 T HA 0.576 4.900 4.350 -0.043 0.000 0.307 205 T C 0.504 175.138 174.700 -0.111 0.000 1.065 205 T CA -0.146 61.913 62.100 -0.069 0.000 1.105 205 T CB 1.296 70.125 68.868 -0.065 0.000 0.979 205 T HN 0.611 nan 8.240 nan 0.000 0.544 206 I N 2.243 122.733 120.570 -0.132 0.000 2.330 206 I HA 0.447 4.591 4.170 -0.043 0.000 0.289 206 I C 1.049 176.992 176.117 -0.288 0.000 1.001 206 I CA -0.884 60.278 61.300 -0.230 0.000 1.193 206 I CB 1.096 38.960 38.000 -0.228 0.000 1.345 206 I HN 0.909 nan 8.210 nan 0.000 0.461 207 G N 5.605 114.216 108.800 -0.315 0.000 2.400 207 G HA2 0.624 4.559 3.960 -0.043 0.000 0.301 207 G HA3 0.624 4.559 3.960 -0.043 0.000 0.301 207 G C -1.142 173.516 174.900 -0.403 0.000 1.154 207 G CA -0.252 44.709 45.100 -0.232 0.000 0.852 207 G HN 0.349 nan 8.290 nan 0.000 0.511 208 F N 0.717 120.636 119.950 -0.052 0.000 2.467 208 F HA 0.633 5.134 4.527 -0.043 0.000 0.336 208 F C 0.506 176.335 175.800 0.048 0.000 1.123 208 F CA -0.562 57.462 58.000 0.039 0.000 0.964 208 F CB 2.547 41.654 39.000 0.178 0.000 1.136 208 F HN 0.616 nan 8.300 nan 0.000 0.447 209 A N 2.060 124.989 122.820 0.182 0.000 2.343 209 A HA 0.806 5.100 4.320 -0.043 0.000 0.316 209 A C -0.780 176.873 177.584 0.116 0.000 1.104 209 A CA -0.558 51.550 52.037 0.119 0.000 0.768 209 A CB 1.123 20.150 19.000 0.044 0.000 1.213 209 A HN 0.624 nan 8.150 nan 0.000 0.456 210 T N 1.995 116.605 114.554 0.093 0.000 2.840 210 T HA 0.523 4.848 4.350 -0.043 0.000 0.287 210 T C -0.745 173.975 174.700 0.034 0.000 0.991 210 T CA -0.241 61.904 62.100 0.075 0.000 0.964 210 T CB 1.131 70.043 68.868 0.073 0.000 0.954 210 T HN 0.472 nan 8.240 nan 0.000 0.438 211 V N 4.889 124.813 119.914 0.016 0.000 2.513 211 V HA 0.643 4.737 4.120 -0.043 0.000 0.299 211 V C -0.270 175.814 176.094 -0.018 0.000 1.035 211 V CA -0.950 61.345 62.300 -0.009 0.000 0.889 211 V CB 1.707 33.515 31.823 -0.026 0.000 0.988 211 V HN 0.632 nan 8.190 nan 0.000 0.440 212 R N 3.369 123.851 120.500 -0.029 0.000 2.473 212 R HA 0.858 5.172 4.340 -0.043 0.000 0.303 212 R C -0.725 175.545 176.300 -0.050 0.000 1.002 212 R CA -0.324 55.746 56.100 -0.051 0.000 0.884 212 R CB 1.659 31.926 30.300 -0.055 0.000 1.173 212 R HN 0.890 nan 8.270 nan 0.000 0.464 213 A N 0.806 123.597 122.820 -0.049 0.000 2.605 213 A HA 0.715 5.010 4.320 -0.043 0.000 0.294 213 A C 0.320 177.895 177.584 -0.015 0.000 1.062 213 A CA -0.048 51.967 52.037 -0.036 0.000 0.682 213 A CB 1.252 20.235 19.000 -0.028 0.000 1.278 213 A HN 0.798 nan 8.150 nan 0.000 0.410 214 G N 1.497 110.288 108.800 -0.015 0.000 2.583 214 G HA2 -0.164 3.770 3.960 -0.043 0.000 0.292 214 G HA3 -0.164 3.770 3.960 -0.043 0.000 0.292 214 G C 0.207 175.140 174.900 0.055 0.000 1.203 214 G CA 1.654 46.760 45.100 0.010 0.000 0.987 214 G HN 2.179 nan 8.290 nan 0.000 0.554 215 D N -0.013 120.431 120.400 0.074 0.000 2.462 215 D HA 0.333 4.947 4.640 -0.043 0.000 0.221 215 D C 0.929 177.313 176.300 0.140 0.000 1.173 215 D CA -0.462 53.605 54.000 0.111 0.000 0.831 215 D CB -0.395 40.442 40.800 0.062 0.000 1.001 215 D HN 0.695 nan 8.370 nan 0.000 0.499 216 I N 1.332 121.975 120.570 0.121 0.000 2.769 216 I HA -0.136 4.008 4.170 -0.043 0.000 0.285 216 I C 1.554 177.763 176.117 0.153 0.000 1.173 216 I CA -0.150 61.191 61.300 0.068 0.000 1.389 216 I CB 0.927 38.907 38.000 -0.033 0.000 1.404 216 I HN -0.132 nan 8.210 nan 0.000 0.544 217 V N 5.911 125.898 119.914 0.122 0.000 2.295 217 V HA -0.064 4.030 4.120 -0.043 0.000 0.246 217 V C 1.162 177.370 176.094 0.190 0.000 1.049 217 V CA 1.696 64.112 62.300 0.194 0.000 1.024 217 V CB -0.876 31.023 31.823 0.127 0.000 0.648 217 V HN 1.039 nan 8.190 nan 0.000 0.447 218 G N -0.236 108.539 108.800 -0.041 0.000 2.093 218 G HA2 0.417 4.352 3.960 -0.043 0.000 0.298 218 G HA3 0.417 4.352 3.960 -0.043 0.000 0.298 218 G C -1.272 173.478 174.900 -0.250 0.000 1.713 218 G CA -0.693 44.217 45.100 -0.317 0.000 0.907 218 G HN 0.230 nan 8.290 nan 0.000 0.702 219 E N 1.034 120.921 120.200 -0.522 0.000 2.246 219 E HA 0.518 4.842 4.350 -0.043 0.000 0.266 219 E C -1.379 174.971 176.600 -0.416 0.000 0.880 219 E CA -0.831 55.399 56.400 -0.284 0.000 0.762 219 E CB 2.178 31.753 29.700 -0.207 0.000 1.180 219 E HN 0.623 nan 8.360 nan 0.000 0.416 220 H N 0.554 119.640 119.070 0.028 0.000 2.823 220 H HA 0.336 4.866 4.556 -0.043 0.000 0.332 220 H C -0.807 174.556 175.328 0.058 0.000 0.980 220 H CA -0.601 55.490 56.048 0.072 0.000 1.286 220 H CB 1.874 31.715 29.762 0.131 0.000 1.541 220 H HN 0.352 nan 8.280 nan 0.000 0.521 221 T N 1.562 116.188 114.554 0.120 0.000 2.848 221 T HA 0.773 5.097 4.350 -0.043 0.000 0.285 221 T C -0.617 174.098 174.700 0.025 0.000 0.995 221 T CA -0.796 61.346 62.100 0.071 0.000 0.970 221 T CB 1.014 69.899 68.868 0.028 0.000 0.976 221 T HN 0.640 nan 8.240 nan 0.000 0.441 222 A N 5.715 128.544 122.820 0.015 0.000 2.276 222 A HA 0.721 5.016 4.320 -0.043 0.000 0.316 222 A C -0.092 177.429 177.584 -0.104 0.000 1.229 222 A CA -0.891 51.083 52.037 -0.105 0.000 0.851 222 A CB 0.605 19.544 19.000 -0.101 0.000 1.165 222 A HN 1.021 nan 8.150 nan 0.000 0.513 223 M N 3.216 122.682 119.600 -0.223 0.000 2.205 223 M HA 0.630 5.084 4.480 -0.043 0.000 0.344 223 M C -1.978 174.148 176.300 -0.290 0.000 1.085 223 M CA -0.385 54.841 55.300 -0.123 0.000 1.001 223 M CB 0.461 32.991 32.600 -0.117 0.000 1.626 223 M HN 0.566 nan 8.290 nan 0.000 0.442 224 F N 4.404 124.323 119.950 -0.051 0.000 2.308 224 F HA 0.597 5.098 4.527 -0.043 0.000 0.370 224 F C 0.251 176.024 175.800 -0.045 0.000 1.100 224 F CA -0.500 57.462 58.000 -0.063 0.000 1.108 224 F CB 1.092 40.050 39.000 -0.070 0.000 1.293 224 F HN 0.640 nan 8.300 nan 0.000 0.478 225 A N 2.583 125.443 122.820 0.067 0.000 2.324 225 A HA 0.687 4.981 4.320 -0.043 0.000 0.330 225 A C -0.800 176.817 177.584 0.054 0.000 1.165 225 A CA -0.361 51.704 52.037 0.047 0.000 0.813 225 A CB 1.120 20.120 19.000 0.000 0.000 1.197 225 A HN 0.556 nan 8.150 nan 0.000 0.484 226 D N 0.184 120.619 120.400 0.058 0.000 2.727 226 D HA 0.473 5.088 4.640 -0.043 0.000 0.264 226 D C -0.464 175.862 176.300 0.042 0.000 1.101 226 D CA -0.430 53.608 54.000 0.064 0.000 1.122 226 D CB 1.014 41.866 40.800 0.086 0.000 1.390 226 D HN 0.281 nan 8.370 nan 0.000 0.606 227 I N 0.937 121.532 120.570 0.041 0.000 2.416 227 I HA 0.325 4.469 4.170 -0.043 0.000 0.288 227 I C 1.629 177.762 176.117 0.027 0.000 1.051 227 I CA 0.304 61.621 61.300 0.027 0.000 1.375 227 I CB 0.004 38.018 38.000 0.023 0.000 1.407 227 I HN 0.797 nan 8.210 nan 0.000 0.516 228 G N 5.436 114.248 108.800 0.020 0.000 2.241 228 G HA2 -0.216 3.718 3.960 -0.043 0.000 0.244 228 G HA3 -0.216 3.718 3.960 -0.043 0.000 0.244 228 G C 0.014 174.926 174.900 0.021 0.000 0.998 228 G CA 0.394 45.505 45.100 0.018 0.000 0.621 228 G HN 0.818 nan 8.290 nan 0.000 0.519 229 E N -0.818 119.399 120.200 0.028 0.000 2.423 229 E HA 0.714 5.038 4.350 -0.043 0.000 0.280 229 E C -0.623 176.000 176.600 0.039 0.000 1.030 229 E CA -1.201 55.217 56.400 0.031 0.000 0.812 229 E CB 1.315 31.035 29.700 0.033 0.000 1.313 229 E HN 0.705 nan 8.360 nan 0.000 0.456 230 R N 1.054 121.578 120.500 0.040 0.000 2.668 230 R HA 0.625 4.940 4.340 -0.043 0.000 0.272 230 R C -1.845 174.495 176.300 0.066 0.000 1.019 230 R CA -1.063 55.072 56.100 0.058 0.000 0.894 230 R CB 1.462 31.788 30.300 0.045 0.000 1.228 230 R HN 0.493 nan 8.270 nan 0.000 0.460 231 L N 1.348 122.636 121.223 0.110 0.000 2.322 231 L HA 0.488 4.803 4.340 -0.043 0.000 0.281 231 L C -0.926 176.045 176.870 0.168 0.000 1.014 231 L CA -0.087 54.815 54.840 0.103 0.000 0.815 231 L CB 1.661 43.755 42.059 0.058 0.000 1.247 231 L HN 0.757 nan 8.230 nan 0.000 0.421 232 E N 5.732 125.999 120.200 0.111 0.000 2.234 232 E HA 0.529 4.854 4.350 -0.043 0.000 0.266 232 E C -1.234 175.427 176.600 0.101 0.000 0.877 232 E CA -0.451 56.016 56.400 0.110 0.000 0.758 232 E CB 2.501 32.235 29.700 0.057 0.000 1.170 232 E HN 0.497 nan 8.360 nan 0.000 0.415 233 I N 2.363 123.007 120.570 0.123 0.000 2.411 233 I HA 0.266 4.411 4.170 -0.043 0.000 0.284 233 I C -0.591 175.587 176.117 0.101 0.000 1.012 233 I CA -0.358 61.006 61.300 0.107 0.000 1.119 233 I CB 1.823 39.903 38.000 0.134 0.000 1.261 233 I HN 0.363 nan 8.210 nan 0.000 0.448 234 T N 4.009 118.611 114.554 0.081 0.000 2.856 234 T HA 0.357 4.682 4.350 -0.043 0.000 0.283 234 T C -0.818 173.940 174.700 0.098 0.000 1.008 234 T CA -0.509 61.640 62.100 0.081 0.000 0.997 234 T CB 1.480 70.367 68.868 0.032 0.000 0.992 234 T HN 0.413 nan 8.240 nan 0.000 0.454 235 H N 2.354 121.467 119.070 0.073 0.000 2.489 235 H HA 0.471 5.001 4.556 -0.043 0.000 0.343 235 H C -1.021 174.344 175.328 0.063 0.000 1.086 235 H CA -0.627 55.460 56.048 0.065 0.000 1.198 235 H CB 1.062 30.871 29.762 0.077 0.000 1.490 235 H HN 0.488 nan 8.280 nan 0.000 0.504 236 K N 3.087 123.136 120.400 -0.585 0.000 2.376 236 K HA 0.556 4.850 4.320 -0.043 0.000 0.257 236 K C -0.970 175.388 176.600 -0.402 0.000 0.939 236 K CA -0.863 55.217 56.287 -0.344 0.000 0.809 236 K CB 2.289 34.672 32.500 -0.195 0.000 1.121 236 K HN 0.567 nan 8.250 nan 0.000 0.425 237 A N 1.359 124.109 122.820 -0.118 0.000 2.274 237 A HA 0.308 4.602 4.320 -0.043 0.000 0.309 237 A C 0.692 178.262 177.584 -0.024 0.000 1.226 237 A CA -0.489 51.542 52.037 -0.010 0.000 0.853 237 A CB 0.469 19.555 19.000 0.143 0.000 1.146 237 A HN 0.815 nan 8.150 nan 0.000 0.518 238 S N 0.943 116.620 115.700 -0.038 0.000 2.497 238 S HA 0.326 4.771 4.470 -0.043 0.000 0.218 238 S C 0.736 175.339 174.600 0.005 0.000 1.023 238 S CA 0.566 58.754 58.200 -0.020 0.000 0.913 238 S CB -0.351 62.828 63.200 -0.034 0.000 0.800 238 S HN 1.851 nan 8.310 nan 0.000 0.505 239 S N 0.006 115.707 115.700 0.002 0.000 2.661 239 S HA 0.591 5.036 4.470 -0.043 0.000 0.268 239 S C -0.378 174.238 174.600 0.027 0.000 1.162 239 S CA -0.842 57.372 58.200 0.023 0.000 0.817 239 S CB 1.175 64.377 63.200 0.004 0.000 1.141 239 S HN -0.000 nan 8.310 nan 0.000 0.477 240 R N -0.232 120.317 120.500 0.082 0.000 2.297 240 R HA 0.358 4.672 4.340 -0.043 0.000 0.197 240 R C 1.897 178.243 176.300 0.077 0.000 0.943 240 R CA 0.404 56.620 56.100 0.192 0.000 1.038 240 R CB -0.365 30.073 30.300 0.229 0.000 0.957 240 R HN 0.600 nan 8.270 nan 0.000 0.484 241 M N -0.111 119.484 119.600 -0.009 0.000 2.195 241 M HA -0.209 4.246 4.480 -0.043 0.000 0.260 241 M C 2.054 178.298 176.300 -0.094 0.000 1.066 241 M CA 1.832 57.105 55.300 -0.045 0.000 1.089 241 M CB -0.890 31.684 32.600 -0.043 0.000 1.377 241 M HN 0.188 nan 8.290 nan 0.000 0.411 242 T N 0.251 114.690 114.554 -0.192 0.000 2.665 242 T HA -0.203 4.121 4.350 -0.043 0.000 0.268 242 T C 1.514 176.048 174.700 -0.276 0.000 1.035 242 T CA 1.756 63.690 62.100 -0.277 0.000 1.151 242 T CB -0.198 68.450 68.868 -0.366 0.000 0.862 242 T HN 0.240 nan 8.240 nan 0.000 0.438 243 F N 1.942 121.952 119.950 0.101 0.000 2.095 243 F HA 0.102 4.603 4.527 -0.043 0.000 0.298 243 F C 2.853 178.651 175.800 -0.004 0.000 1.104 243 F CA 0.621 58.711 58.000 0.150 0.000 1.232 243 F CB -1.565 37.538 39.000 0.171 0.000 0.987 243 F HN 0.273 nan 8.300 nan 0.000 0.475 244 A N 1.279 124.107 122.820 0.014 0.000 1.859 244 A HA -0.276 4.018 4.320 -0.043 0.000 0.217 244 A C 2.059 179.586 177.584 -0.095 0.000 1.198 244 A CA 2.243 54.183 52.037 -0.161 0.000 0.629 244 A CB -1.322 17.589 19.000 -0.148 0.000 0.830 244 A HN 0.591 nan 8.150 nan 0.000 0.446 245 N N -0.201 118.475 118.700 -0.039 0.000 2.453 245 N HA -0.085 4.630 4.740 -0.043 0.000 0.183 245 N C 1.679 177.216 175.510 0.045 0.000 1.041 245 N CA 0.983 54.028 53.050 -0.009 0.000 0.900 245 N CB -0.285 38.200 38.487 -0.004 0.000 0.961 245 N HN 0.500 nan 8.380 nan 0.000 0.443 246 G N 1.365 110.229 108.800 0.108 0.000 2.394 246 G HA2 -0.046 3.888 3.960 -0.043 0.000 0.215 246 G HA3 -0.046 3.888 3.960 -0.043 0.000 0.215 246 G C 1.754 176.838 174.900 0.306 0.000 1.165 246 G CA 0.750 46.003 45.100 0.255 0.000 0.784 246 G HN 0.409 nan 8.290 nan 0.000 0.535 247 A N 0.174 123.018 122.820 0.040 0.000 1.898 247 A HA 0.139 4.434 4.320 -0.043 0.000 0.216 247 A C 2.584 180.148 177.584 -0.034 0.000 1.181 247 A CA 1.643 53.524 52.037 -0.260 0.000 0.620 247 A CB -0.641 17.982 19.000 -0.628 0.000 0.819 247 A HN 0.218 nan 8.150 nan 0.000 0.442 248 V N 0.027 119.915 119.914 -0.044 0.000 2.287 248 V HA -0.266 3.829 4.120 -0.043 0.000 0.248 248 V C 2.723 178.857 176.094 0.067 0.000 1.053 248 V CA 2.333 64.631 62.300 -0.004 0.000 1.027 248 V CB -0.803 31.002 31.823 -0.030 0.000 0.646 248 V HN 0.444 nan 8.190 nan 0.000 0.447 249 R N 0.590 121.141 120.500 0.085 0.000 2.117 249 R HA -0.121 4.194 4.340 -0.043 0.000 0.243 249 R C 2.523 178.932 176.300 0.181 0.000 1.143 249 R CA 1.799 57.969 56.100 0.117 0.000 0.968 249 R CB -1.142 29.222 30.300 0.106 0.000 0.863 249 R HN 0.575 nan 8.270 nan 0.000 0.444 250 S N 0.213 116.040 115.700 0.212 0.000 2.371 250 S HA -0.039 4.406 4.470 -0.043 0.000 0.224 250 S C 2.031 176.828 174.600 0.328 0.000 1.029 250 S CA 0.887 59.263 58.200 0.294 0.000 0.978 250 S CB -0.377 63.052 63.200 0.382 0.000 0.833 250 S HN 0.471 nan 8.310 nan 0.000 0.466 251 A N 2.017 124.970 122.820 0.223 0.000 1.884 251 A HA -0.159 4.136 4.320 -0.043 0.000 0.219 251 A C 2.118 179.811 177.584 0.182 0.000 1.197 251 A CA 1.715 53.862 52.037 0.182 0.000 0.637 251 A CB -1.016 18.046 19.000 0.103 0.000 0.827 251 A HN 0.395 nan 8.150 nan 0.000 0.450 252 L N -1.861 119.459 121.223 0.161 0.000 2.079 252 L HA -0.157 4.157 4.340 -0.043 0.000 0.210 252 L C 2.136 179.113 176.870 0.178 0.000 1.081 252 L CA 2.123 57.049 54.840 0.142 0.000 0.752 252 L CB -0.864 41.266 42.059 0.118 0.000 0.896 252 L HN 0.701 nan 8.230 nan 0.000 0.433 253 W N -0.711 120.613 121.300 0.040 0.000 2.402 253 W HA -0.156 4.479 4.660 -0.041 0.000 0.286 253 W C 2.208 178.724 176.519 -0.006 0.000 1.221 253 W CA 1.242 58.593 57.345 0.009 0.000 1.257 253 W CB -0.073 29.391 29.460 0.007 0.000 1.120 253 W HN 0.100 nan 8.180 nan 0.000 0.551 254 L N 0.994 122.323 121.223 0.176 0.000 2.046 254 L HA -0.160 4.154 4.340 -0.043 0.000 0.208 254 L C 1.817 178.628 176.870 -0.098 0.000 1.077 254 L CA 1.259 56.120 54.840 0.035 0.000 0.747 254 L CB -1.264 40.924 42.059 0.214 0.000 0.896 254 L HN -0.042 nan 8.230 nan 0.000 0.432 255 S N 0.411 116.090 115.700 -0.036 0.000 2.998 255 S HA 0.120 4.564 4.470 -0.043 0.000 0.348 255 S C 1.049 175.578 174.600 -0.118 0.000 1.210 255 S CA 0.425 58.600 58.200 -0.041 0.000 1.118 255 S CB 0.126 63.318 63.200 -0.014 0.000 0.832 255 S HN 0.666 nan 8.310 nan 0.000 0.516 256 G N 3.299 112.048 108.800 -0.087 0.000 2.218 256 G HA2 -0.178 3.756 3.960 -0.043 0.000 0.216 256 G HA3 -0.178 3.756 3.960 -0.043 0.000 0.216 256 G C -0.086 174.739 174.900 -0.125 0.000 0.994 256 G CA 0.041 45.078 45.100 -0.106 0.000 0.637 256 G HN 0.908 nan 8.290 nan 0.000 0.505 257 K N 0.442 120.754 120.400 -0.148 0.000 2.123 257 K HA 0.784 5.079 4.320 -0.043 0.000 0.248 257 K C -0.147 176.473 176.600 0.032 0.000 0.969 257 K CA -0.696 55.539 56.287 -0.088 0.000 0.882 257 K CB 2.059 34.443 32.500 -0.194 0.000 1.080 257 K HN 0.193 nan 8.250 nan 0.000 0.441 258 E N 0.114 120.361 120.200 0.078 0.000 2.835 258 E HA 0.035 4.359 4.350 -0.043 0.000 0.183 258 E C -0.356 176.307 176.600 0.104 0.000 0.934 258 E CA -0.080 56.380 56.400 0.099 0.000 1.324 258 E CB 1.260 30.999 29.700 0.064 0.000 1.038 258 E HN 0.607 nan 8.360 nan 0.000 0.481 259 S N -0.719 115.072 115.700 0.151 0.000 2.632 259 S HA 0.303 4.747 4.470 -0.043 0.000 0.254 259 S C 1.260 175.898 174.600 0.063 0.000 1.291 259 S CA 0.378 58.657 58.200 0.132 0.000 0.974 259 S CB 0.555 63.893 63.200 0.231 0.000 1.016 259 S HN 0.288 nan 8.310 nan 0.000 0.579 260 G N -0.098 108.647 108.800 -0.092 0.000 2.679 260 G HA2 0.243 4.177 3.960 -0.043 0.000 0.185 260 G HA3 0.243 4.177 3.960 -0.043 0.000 0.185 260 G C -0.529 174.011 174.900 -0.598 0.000 1.656 260 G CA 0.153 45.111 45.100 -0.236 0.000 0.892 260 G HN 0.589 nan 8.290 nan 0.000 0.389 261 L N 0.081 120.828 121.223 -0.793 0.000 2.333 261 L HA 0.711 5.026 4.340 -0.043 0.000 0.280 261 L C -1.512 174.874 176.870 -0.807 0.000 1.004 261 L CA -0.667 53.787 54.840 -0.645 0.000 0.820 261 L CB 1.471 43.392 42.059 -0.231 0.000 1.247 261 L HN 0.190 nan 8.230 nan 0.000 0.416 262 F N 1.817 121.860 119.950 0.155 0.000 2.640 262 F HA 0.723 5.223 4.527 -0.044 0.000 0.324 262 F C -0.153 175.656 175.800 0.015 0.000 1.077 262 F CA -0.947 57.114 58.000 0.102 0.000 0.965 262 F CB 1.639 40.761 39.000 0.203 0.000 1.351 262 F HN 0.569 nan 8.300 nan 0.000 0.487 263 D N -1.418 119.052 120.400 0.117 0.000 3.009 263 D HA 0.288 4.902 4.640 -0.043 0.000 0.318 263 D C 0.434 176.613 176.300 -0.201 0.000 1.273 263 D CA -0.545 53.405 54.000 -0.083 0.000 1.001 263 D CB 0.436 41.144 40.800 -0.153 0.000 1.411 263 D HN 0.231 nan 8.370 nan 0.000 0.577 264 M N -0.549 118.895 119.600 -0.259 0.000 2.394 264 M HA 0.071 4.525 4.480 -0.043 0.000 0.264 264 M C 1.679 177.838 176.300 -0.235 0.000 1.073 264 M CA 0.942 56.083 55.300 -0.266 0.000 1.111 264 M CB -0.754 31.686 32.600 -0.267 0.000 1.401 264 M HN 0.381 nan 8.290 nan 0.000 0.448 265 R N 0.364 120.752 120.500 -0.186 0.000 2.152 265 R HA -0.112 4.202 4.340 -0.043 0.000 0.232 265 R C 1.678 177.870 176.300 -0.179 0.000 1.117 265 R CA 1.077 57.091 56.100 -0.142 0.000 0.981 265 R CB -0.177 30.069 30.300 -0.091 0.000 0.870 265 R HN 0.410 nan 8.270 nan 0.000 0.451 266 D N -0.439 119.800 120.400 -0.269 0.000 2.197 266 D HA -0.031 4.583 4.640 -0.043 0.000 0.212 266 D C 1.891 177.704 176.300 -0.811 0.000 0.963 266 D CA 0.940 54.728 54.000 -0.354 0.000 0.864 266 D CB 0.168 40.806 40.800 -0.269 0.000 1.009 266 D HN -0.014 nan 8.370 nan 0.000 0.479 267 V N 1.491 120.741 119.914 -1.107 0.000 2.407 267 V HA -0.164 3.930 4.120 -0.043 0.000 0.248 267 V C 2.424 178.079 176.094 -0.731 0.000 1.055 267 V CA 1.144 62.509 62.300 -1.558 0.000 1.049 267 V CB -0.162 31.174 31.823 -0.811 0.000 0.662 267 V HN 0.197 nan 8.190 nan 0.000 0.455 268 L N -1.028 119.962 121.223 -0.389 0.000 2.463 268 L HA 0.171 4.485 4.340 -0.043 0.000 0.219 268 L C 1.059 177.865 176.870 -0.107 0.000 1.088 268 L CA 0.567 55.300 54.840 -0.179 0.000 0.849 268 L CB 0.034 42.013 42.059 -0.134 0.000 1.012 268 L HN 0.368 nan 8.230 nan 0.000 0.468 269 D N -0.238 120.090 120.400 -0.120 0.000 2.947 269 D HA -0.196 4.418 4.640 -0.043 0.000 0.224 269 D C 1.064 177.348 176.300 -0.027 0.000 1.132 269 D CA 0.365 54.344 54.000 -0.035 0.000 0.801 269 D CB -1.171 39.640 40.800 0.018 0.000 1.097 269 D HN 0.161 nan 8.370 nan 0.000 0.431 270 L N -0.630 120.563 121.223 -0.049 0.000 2.353 270 L HA -0.109 4.205 4.340 -0.043 0.000 0.220 270 L C 1.847 178.707 176.870 -0.017 0.000 1.133 270 L CA 1.063 55.882 54.840 -0.035 0.000 0.798 270 L CB -0.262 41.767 42.059 -0.050 0.000 0.922 270 L HN 0.099 nan 8.230 nan 0.000 0.445 271 N N -0.141 118.552 118.700 -0.011 0.000 2.461 271 N HA -0.038 4.676 4.740 -0.043 0.000 0.188 271 N C 0.621 176.139 175.510 0.013 0.000 1.134 271 N CA 0.362 53.415 53.050 0.005 0.000 0.878 271 N CB 0.242 38.735 38.487 0.011 0.000 0.972 271 N HN 0.206 nan 8.380 nan 0.000 0.456 272 N N 0.061 118.769 118.700 0.013 0.000 2.365 272 N HA 0.093 4.808 4.740 -0.043 0.000 0.257 272 N C -0.925 174.592 175.510 0.013 0.000 1.287 272 N CA -0.156 52.904 53.050 0.018 0.000 0.882 272 N CB 1.008 39.511 38.487 0.026 0.000 1.250 272 N HN 0.145 nan 8.380 nan 0.000 0.507 273 L N 0.000 121.227 121.223 0.007 0.000 2.949 273 L HA 0.000 4.314 4.340 -0.043 0.000 0.249 273 L CA 0.000 54.842 54.840 0.004 0.000 0.813 273 L CB 0.000 42.058 42.059 -0.002 0.000 0.961 273 L HN 0.000 nan 8.230 nan 0.000 0.502