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 1wa2_1_X DATA FIRST_RESID 2 DATA SEQUENCE DADKLPHTKV TLVAPPQVHP HEQATKSGPK VVEFTMTIEE KKMVIDDKGT DATA SEQUENCE TLQAMTFNGS MPGPTLVVHE GDYVQLTLVN PATNAMPHNV DFHGATGALG DATA SEQUENCE GAKLTNVNPG EQATLRFKAD RSGTFVYHCA PEGMVPWHVV SGMSGTLMVL DATA SEQUENCE PRDGLKDPQG KPLHYDRAYT IGEFDLYIPK GPDGKYKDYA TLAESYGDTV DATA SEQUENCE QVMRTLTPSH IVFNGKVGAL TGANALTAKV GETVLLIHSQ ANRDTRPHLI DATA SEQUENCE GGHGDWVWET GKFANPPQRD LETWFIRGGS AGAALYTFKQ PGVYAYLNHN DATA SEQUENCE LIEAFELGAA GQIKVEGKWN DDLMKQIKAP APIP 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 D HA 0.000 nan 4.640 nan 0.000 0.175 2 D C 0.000 176.207 176.300 -0.155 0.000 2.045 2 D CA 0.000 53.965 54.000 -0.058 0.000 0.868 2 D CB 0.000 40.771 40.800 -0.049 0.000 0.688 3 A N 2.710 125.340 122.820 -0.317 0.000 2.066 3 A HA -0.064 3.235 4.320 -1.703 0.000 0.218 3 A C 1.472 178.834 177.584 -0.369 0.000 1.157 3 A CA 1.220 52.883 52.037 -0.624 0.000 0.670 3 A CB -0.156 18.145 19.000 -1.165 0.000 0.804 3 A HN 0.669 nan 8.150 nan 0.000 0.453 4 D N 0.288 120.565 120.400 -0.205 0.000 2.219 4 D HA -0.098 3.521 4.640 -1.703 0.000 0.205 4 D C 1.547 177.811 176.300 -0.061 0.000 0.970 4 D CA 1.141 55.084 54.000 -0.095 0.000 0.851 4 D CB -0.179 40.585 40.800 -0.060 0.000 0.943 4 D HN 0.525 nan 8.370 nan 0.000 0.488 5 K N 0.007 120.356 120.400 -0.085 0.000 2.418 5 K HA 0.126 3.425 4.320 -1.703 0.000 0.195 5 K C 0.830 177.388 176.600 -0.069 0.000 1.035 5 K CA -0.005 56.248 56.287 -0.056 0.000 1.003 5 K CB 0.477 32.949 32.500 -0.047 0.000 0.793 5 K HN 0.099 nan 8.250 nan 0.000 0.494 6 L N 2.503 123.648 121.223 -0.131 0.000 2.436 6 L HA 0.174 3.493 4.340 -1.703 0.000 0.265 6 L C -2.120 174.654 176.870 -0.161 0.000 1.168 6 L CA -2.276 52.476 54.840 -0.147 0.000 0.815 6 L CB -0.121 41.823 42.059 -0.193 0.000 1.109 6 L HN -0.157 nan 8.230 nan 0.000 0.462 7 P HA 0.061 nan 4.420 nan 0.000 0.268 7 P C -0.946 176.257 177.300 -0.161 0.000 1.205 7 P CA 0.116 63.176 63.100 -0.067 0.000 0.771 7 P CB 0.324 31.997 31.700 -0.045 0.000 0.858 8 H N 0.325 119.356 119.070 -0.065 0.000 2.473 8 H HA 0.363 3.897 4.556 -1.703 0.000 0.327 8 H C 0.206 175.484 175.328 -0.083 0.000 1.105 8 H CA -0.011 55.990 56.048 -0.078 0.000 1.280 8 H CB 1.553 31.266 29.762 -0.082 0.000 1.450 8 H HN 0.294 nan 8.280 nan 0.000 0.492 9 T N 1.489 116.033 114.554 -0.017 0.000 2.924 9 T HA 0.309 3.638 4.350 -1.703 0.000 0.291 9 T C -0.741 173.885 174.700 -0.124 0.000 1.045 9 T CA -0.737 61.325 62.100 -0.062 0.000 1.015 9 T CB 1.109 69.932 68.868 -0.076 0.000 1.103 9 T HN 0.345 nan 8.240 nan 0.000 0.496 10 K N 1.882 122.198 120.400 -0.140 0.000 2.345 10 K HA 0.725 4.024 4.320 -1.703 0.000 0.255 10 K C -0.960 175.496 176.600 -0.240 0.000 0.934 10 K CA -0.690 55.479 56.287 -0.198 0.000 0.801 10 K CB 1.780 34.207 32.500 -0.122 0.000 1.137 10 K HN 0.591 nan 8.250 nan 0.000 0.424 11 V N 2.243 121.919 119.914 -0.397 0.000 2.495 11 V HA 0.442 3.541 4.120 -1.703 0.000 0.298 11 V C 0.073 176.023 176.094 -0.240 0.000 1.031 11 V CA -0.675 61.387 62.300 -0.396 0.000 0.871 11 V CB 2.228 33.599 31.823 -0.753 0.000 0.988 11 V HN 0.942 nan 8.190 nan 0.000 0.432 12 T N 6.531 121.007 114.554 -0.130 0.000 2.733 12 T HA 0.539 3.867 4.350 -1.703 0.000 0.294 12 T C -0.018 174.685 174.700 0.004 0.000 0.956 12 T CA -0.147 61.932 62.100 -0.035 0.000 0.987 12 T CB 0.355 69.223 68.868 -0.000 0.000 0.920 12 T HN 0.326 nan 8.240 nan 0.000 0.470 13 L N 3.656 124.913 121.223 0.057 0.000 2.453 13 L HA 0.624 3.942 4.340 -1.703 0.000 0.261 13 L C 0.457 177.407 176.870 0.133 0.000 1.179 13 L CA -0.627 54.284 54.840 0.117 0.000 0.813 13 L CB 0.682 42.825 42.059 0.139 0.000 1.110 13 L HN 0.409 nan 8.230 nan 0.000 0.466 14 V N -0.664 119.354 119.914 0.173 0.000 3.001 14 V HA 0.838 3.936 4.120 -1.703 0.000 0.314 14 V C -0.048 176.127 176.094 0.135 0.000 1.099 14 V CA -1.020 61.367 62.300 0.145 0.000 0.989 14 V CB 1.653 33.570 31.823 0.157 0.000 1.040 14 V HN 0.822 nan 8.190 nan 0.000 0.434 15 A N 3.692 126.579 122.820 0.111 0.000 2.450 15 A HA 0.677 3.975 4.320 -1.703 0.000 0.255 15 A C -2.219 175.430 177.584 0.107 0.000 1.096 15 A CA -1.132 50.965 52.037 0.099 0.000 0.778 15 A CB -0.667 18.381 19.000 0.080 0.000 1.031 15 A HN 0.838 nan 8.150 nan 0.000 0.494 16 P HA 0.033 nan 4.420 nan 0.000 0.267 16 P C -1.869 175.490 177.300 0.099 0.000 1.201 16 P CA -0.669 62.493 63.100 0.103 0.000 0.775 16 P CB 0.128 31.881 31.700 0.087 0.000 0.854 17 P HA 0.037 nan 4.420 nan 0.000 0.249 17 P C 0.094 177.544 177.300 0.250 0.000 1.229 17 P CA 0.550 63.743 63.100 0.155 0.000 0.788 17 P CB 0.470 32.237 31.700 0.112 0.000 1.072 18 Q N -0.030 119.894 119.800 0.207 0.000 2.471 18 Q HA 0.351 3.670 4.340 -1.703 0.000 0.223 18 Q C -0.175 175.897 176.000 0.119 0.000 1.045 18 Q CA 0.066 55.968 55.803 0.166 0.000 0.956 18 Q CB 0.726 29.550 28.738 0.143 0.000 1.249 18 Q HN -0.114 nan 8.270 nan 0.000 0.549 19 V N 1.176 121.139 119.914 0.082 0.000 2.735 19 V HA 0.236 3.334 4.120 -1.703 0.000 0.310 19 V C -0.420 175.734 176.094 0.100 0.000 1.061 19 V CA -1.031 61.307 62.300 0.063 0.000 0.913 19 V CB 1.586 33.400 31.823 -0.015 0.000 1.005 19 V HN 0.926 nan 8.190 nan 0.000 0.428 20 H N 2.853 122.012 119.070 0.148 0.000 2.871 20 H HA 0.227 3.761 4.556 -1.703 0.000 0.355 20 H C -2.633 172.863 175.328 0.280 0.000 1.092 20 H CA -1.815 54.340 56.048 0.177 0.000 1.420 20 H CB 0.326 30.192 29.762 0.173 0.000 1.400 20 H HN 0.308 nan 8.280 nan 0.000 0.604 21 P HA -0.039 nan 4.420 nan 0.000 0.261 21 P C -0.235 177.252 177.300 0.312 0.000 1.173 21 P CA 1.055 64.285 63.100 0.218 0.000 0.760 21 P CB 0.171 31.968 31.700 0.162 0.000 0.783 22 H N 0.006 119.108 119.070 0.054 0.000 3.003 22 H HA 0.407 3.941 4.556 -1.703 0.000 0.327 22 H C -1.071 174.300 175.328 0.072 0.000 1.353 22 H CA -0.926 55.179 56.048 0.094 0.000 1.142 22 H CB 0.926 30.717 29.762 0.048 0.000 1.864 22 H HN 0.310 nan 8.280 nan 0.000 0.529 23 E N 0.857 121.119 120.200 0.103 0.000 2.313 23 E HA 0.156 3.484 4.350 -1.703 0.000 0.272 23 E C 0.190 176.894 176.600 0.172 0.000 1.038 23 E CA -0.473 55.946 56.400 0.031 0.000 0.863 23 E CB 2.242 31.965 29.700 0.038 0.000 1.060 23 E HN 0.523 nan 8.360 nan 0.000 0.402 24 Q N 0.838 120.639 119.800 0.002 0.000 1.738 24 Q HA 0.208 3.526 4.340 -1.703 0.000 0.471 24 Q C 0.202 176.293 176.000 0.152 0.000 0.931 24 Q CA -0.089 55.738 55.803 0.039 0.000 0.869 24 Q CB -0.148 28.468 28.738 -0.203 0.000 1.561 24 Q HN 0.617 nan 8.270 nan 0.000 0.400 25 A N 0.821 123.651 122.820 0.015 0.000 2.531 25 A HA 0.272 3.570 4.320 -1.703 0.000 0.236 25 A C -0.040 177.536 177.584 -0.012 0.000 1.062 25 A CA 0.696 52.741 52.037 0.014 0.000 0.760 25 A CB 0.196 19.175 19.000 -0.035 0.000 0.995 25 A HN 0.314 nan 8.150 nan 0.000 0.501 26 T N 0.615 115.142 114.554 -0.044 0.000 2.923 26 T HA 0.381 3.710 4.350 -1.703 0.000 0.311 26 T C 0.645 175.287 174.700 -0.095 0.000 1.183 26 T CA -0.416 61.615 62.100 -0.114 0.000 1.020 26 T CB 1.415 70.117 68.868 -0.276 0.000 1.165 26 T HN 0.420 nan 8.240 nan 0.000 0.482 27 K N 1.562 121.910 120.400 -0.087 0.000 2.426 27 K HA 0.302 3.600 4.320 -1.703 0.000 0.193 27 K C 1.235 177.791 176.600 -0.072 0.000 1.028 27 K CA 0.146 56.393 56.287 -0.067 0.000 1.047 27 K CB 0.276 32.743 32.500 -0.055 0.000 0.821 27 K HN 0.634 nan 8.250 nan 0.000 0.513 28 S N 0.552 116.192 115.700 -0.101 0.000 2.562 28 S HA 0.415 3.863 4.470 -1.703 0.000 0.281 28 S C 0.776 175.327 174.600 -0.083 0.000 1.333 28 S CA -0.267 57.875 58.200 -0.097 0.000 1.052 28 S CB 0.550 63.672 63.200 -0.130 0.000 0.884 28 S HN 0.525 nan 8.310 nan 0.000 0.506 29 G N 3.525 112.290 108.800 -0.058 0.000 2.588 29 G HA2 0.494 3.432 3.960 -1.703 0.000 0.281 29 G HA3 0.494 3.432 3.960 -1.703 0.000 0.281 29 G C -2.778 172.099 174.900 -0.037 0.000 1.236 29 G CA -1.367 43.710 45.100 -0.040 0.000 0.969 29 G HN 0.583 nan 8.290 nan 0.000 0.504 30 P HA 0.211 nan 4.420 nan 0.000 0.269 30 P C -0.535 176.764 177.300 -0.002 0.000 1.209 30 P CA 0.264 63.369 63.100 0.010 0.000 0.776 30 P CB 0.625 32.355 31.700 0.051 0.000 0.876 31 K N 0.629 121.029 120.400 -0.001 0.000 2.444 31 K HA 0.511 3.809 4.320 -1.703 0.000 0.252 31 K C -1.136 175.436 176.600 -0.046 0.000 0.993 31 K CA -1.176 55.079 56.287 -0.054 0.000 0.847 31 K CB 1.827 34.287 32.500 -0.066 0.000 1.340 31 K HN -0.001 nan 8.250 nan 0.000 0.446 32 V N 2.540 122.331 119.914 -0.206 0.000 2.372 32 V HA 0.094 3.192 4.120 -1.703 0.000 0.261 32 V C -0.245 175.757 176.094 -0.153 0.000 1.055 32 V CA -0.622 61.545 62.300 -0.222 0.000 0.930 32 V CB 0.812 32.305 31.823 -0.551 0.000 1.031 32 V HN 0.411 nan 8.190 nan 0.000 0.479 33 V N 5.372 125.221 119.914 -0.108 0.000 2.406 33 V HA 0.305 3.404 4.120 -1.703 0.000 0.272 33 V C 0.307 176.243 176.094 -0.262 0.000 1.043 33 V CA -0.566 61.621 62.300 -0.190 0.000 0.915 33 V CB 1.099 32.837 31.823 -0.142 0.000 0.988 33 V HN 0.855 nan 8.190 nan 0.000 0.466 34 E N 4.252 124.245 120.200 -0.345 0.000 2.156 34 E HA 0.603 3.931 4.350 -1.703 0.000 0.279 34 E C -1.319 174.997 176.600 -0.474 0.000 0.965 34 E CA -0.229 56.021 56.400 -0.249 0.000 0.789 34 E CB 1.475 31.105 29.700 -0.117 0.000 1.098 34 E HN 0.549 nan 8.360 nan 0.000 0.397 35 F N 0.432 120.341 119.950 -0.069 0.000 2.593 35 F HA 0.484 3.990 4.527 -1.701 0.000 0.320 35 F C 0.382 176.161 175.800 -0.035 0.000 1.060 35 F CA -0.835 57.126 58.000 -0.065 0.000 0.940 35 F CB 2.322 41.275 39.000 -0.079 0.000 1.268 35 F HN 0.174 nan 8.300 nan 0.000 0.475 36 T N 2.670 117.329 114.554 0.176 0.000 2.886 36 T HA 0.716 4.044 4.350 -1.703 0.000 0.292 36 T C -1.009 173.757 174.700 0.109 0.000 1.012 36 T CA -0.532 61.637 62.100 0.115 0.000 0.982 36 T CB 0.744 69.653 68.868 0.069 0.000 1.018 36 T HN 0.545 nan 8.240 nan 0.000 0.451 37 M N 2.801 122.461 119.600 0.101 0.000 2.530 37 M HA 0.432 3.891 4.480 -1.703 0.000 0.307 37 M C -0.779 175.595 176.300 0.124 0.000 1.161 37 M CA -0.777 54.592 55.300 0.115 0.000 0.903 37 M CB 2.773 35.443 32.600 0.117 0.000 1.711 37 M HN 0.485 nan 8.290 nan 0.000 0.451 38 T N 3.057 117.676 114.554 0.108 0.000 2.786 38 T HA 0.565 3.893 4.350 -1.703 0.000 0.283 38 T C -0.129 174.592 174.700 0.036 0.000 0.992 38 T CA -0.518 61.623 62.100 0.068 0.000 0.954 38 T CB 0.712 69.606 68.868 0.044 0.000 0.934 38 T HN 0.418 nan 8.240 nan 0.000 0.440 39 I N 2.922 123.473 120.570 -0.030 0.000 2.588 39 I HA 0.188 3.336 4.170 -1.703 0.000 0.283 39 I C 0.826 176.848 176.117 -0.158 0.000 1.119 39 I CA 0.228 61.410 61.300 -0.196 0.000 1.419 39 I CB 0.477 38.234 38.000 -0.404 0.000 1.394 39 I HN 0.554 nan 8.210 nan 0.000 0.562 40 E N 6.225 126.315 120.200 -0.183 0.000 2.283 40 E HA 0.273 3.601 4.350 -1.703 0.000 0.258 40 E C -1.192 175.312 176.600 -0.159 0.000 0.893 40 E CA -0.631 55.694 56.400 -0.125 0.000 0.798 40 E CB 1.056 30.712 29.700 -0.074 0.000 1.242 40 E HN 0.531 nan 8.360 nan 0.000 0.414 41 E N 3.908 124.031 120.200 -0.128 0.000 2.289 41 E HA 0.241 3.569 4.350 -1.703 0.000 0.278 41 E C -0.637 175.916 176.600 -0.078 0.000 1.032 41 E CA -0.000 56.331 56.400 -0.115 0.000 0.854 41 E CB 1.000 30.660 29.700 -0.065 0.000 1.046 41 E HN 0.392 nan 8.360 nan 0.000 0.409 42 K N 1.267 121.617 120.400 -0.084 0.000 2.597 42 K HA 0.367 3.665 4.320 -1.703 0.000 0.282 42 K C -1.238 175.332 176.600 -0.051 0.000 0.975 42 K CA -1.133 55.121 56.287 -0.055 0.000 0.867 42 K CB 1.345 33.813 32.500 -0.053 0.000 1.465 42 K HN 0.121 nan 8.250 nan 0.000 0.417 43 K N 2.076 122.460 120.400 -0.026 0.000 2.276 43 K HA 0.336 3.634 4.320 -1.703 0.000 0.283 43 K C -0.944 175.633 176.600 -0.037 0.000 1.044 43 K CA -0.226 56.051 56.287 -0.018 0.000 0.944 43 K CB 0.660 33.165 32.500 0.009 0.000 1.012 43 K HN 0.611 nan 8.250 nan 0.000 0.472 44 M N 3.249 122.817 119.600 -0.053 0.000 2.457 44 M HA 0.261 3.719 4.480 -1.703 0.000 0.300 44 M C -0.972 175.282 176.300 -0.076 0.000 1.141 44 M CA -1.196 54.062 55.300 -0.070 0.000 0.901 44 M CB 2.325 34.866 32.600 -0.099 0.000 1.687 44 M HN 0.161 nan 8.290 nan 0.000 0.449 45 V N 3.770 123.644 119.914 -0.067 0.000 2.461 45 V HA 0.218 3.316 4.120 -1.703 0.000 0.275 45 V C 0.776 176.812 176.094 -0.095 0.000 1.047 45 V CA -0.092 62.165 62.300 -0.072 0.000 0.955 45 V CB 0.821 32.618 31.823 -0.043 0.000 0.988 45 V HN 0.902 nan 8.190 nan 0.000 0.471 46 I N 0.429 120.915 120.570 -0.141 0.000 4.139 46 I HA 0.458 3.606 4.170 -1.703 0.000 0.335 46 I C 0.234 176.272 176.117 -0.132 0.000 1.327 46 I CA -0.094 61.100 61.300 -0.177 0.000 1.112 46 I CB 0.580 38.395 38.000 -0.308 0.000 1.058 46 I HN 0.655 nan 8.210 nan 0.000 0.396 47 D N -0.113 120.238 120.400 -0.080 0.000 2.752 47 D HA 0.287 3.905 4.640 -1.703 0.000 0.313 47 D C 0.367 176.674 176.300 0.011 0.000 1.225 47 D CA 0.218 54.219 54.000 0.001 0.000 0.976 47 D CB 0.803 41.663 40.800 0.100 0.000 1.443 47 D HN -0.086 nan 8.370 nan 0.000 0.515 48 D N -1.205 119.213 120.400 0.029 0.000 2.317 48 D HA -0.044 3.575 4.640 -1.703 0.000 0.211 48 D C 1.341 177.658 176.300 0.029 0.000 0.966 48 D CA 1.269 55.283 54.000 0.023 0.000 0.876 48 D CB -0.417 40.397 40.800 0.023 0.000 0.927 48 D HN 0.504 nan 8.370 nan 0.000 0.519 49 K N -1.698 118.730 120.400 0.047 0.000 2.374 49 K HA 0.395 3.694 4.320 -1.703 0.000 0.196 49 K C 1.485 178.115 176.600 0.050 0.000 1.023 49 K CA 0.597 56.916 56.287 0.054 0.000 1.103 49 K CB 0.515 33.062 32.500 0.079 0.000 0.848 49 K HN 0.453 nan 8.250 nan 0.000 0.528 50 G N 0.991 109.810 108.800 0.031 0.000 2.159 50 G HA2 -0.225 2.713 3.960 -1.703 0.000 0.227 50 G HA3 -0.225 2.713 3.960 -1.703 0.000 0.227 50 G C 0.001 174.907 174.900 0.009 0.000 0.986 50 G CA 0.076 45.185 45.100 0.016 0.000 0.651 50 G HN 0.345 nan 8.290 nan 0.000 0.523 51 T N 2.199 116.757 114.554 0.007 0.000 2.934 51 T HA 0.454 3.782 4.350 -1.703 0.000 0.306 51 T C 0.949 175.587 174.700 -0.104 0.000 1.042 51 T CA 1.072 63.145 62.100 -0.046 0.000 1.145 51 T CB 1.054 69.829 68.868 -0.155 0.000 0.982 51 T HN 1.000 nan 8.240 nan 0.000 0.544 52 T N 0.964 115.474 114.554 -0.075 0.000 2.945 52 T HA 0.688 4.016 4.350 -1.703 0.000 0.286 52 T C -0.709 173.950 174.700 -0.068 0.000 1.025 52 T CA -1.113 60.948 62.100 -0.066 0.000 1.039 52 T CB 1.382 70.243 68.868 -0.012 0.000 1.068 52 T HN 0.368 nan 8.240 nan 0.000 0.497 53 L N 1.473 122.657 121.223 -0.065 0.000 2.356 53 L HA 0.438 3.756 4.340 -1.703 0.000 0.277 53 L C -0.368 176.503 176.870 0.003 0.000 0.996 53 L CA -0.516 54.302 54.840 -0.036 0.000 0.822 53 L CB 2.010 44.005 42.059 -0.107 0.000 1.256 53 L HN 0.629 nan 8.230 nan 0.000 0.413 54 Q N 4.349 124.190 119.800 0.069 0.000 2.381 54 Q HA 0.416 3.734 4.340 -1.703 0.000 0.243 54 Q C -0.308 175.671 176.000 -0.035 0.000 1.154 54 Q CA 0.084 55.918 55.803 0.052 0.000 0.899 54 Q CB 0.881 29.696 28.738 0.128 0.000 1.396 54 Q HN 0.770 nan 8.270 nan 0.000 0.485 55 A N 3.711 126.475 122.820 -0.093 0.000 2.269 55 A HA 0.836 4.135 4.320 -1.703 0.000 0.319 55 A C -0.187 177.263 177.584 -0.223 0.000 1.110 55 A CA -0.516 51.420 52.037 -0.168 0.000 0.847 55 A CB 0.965 19.866 19.000 -0.166 0.000 1.161 55 A HN 0.702 nan 8.150 nan 0.000 0.497 56 M N 1.260 120.690 119.600 -0.283 0.000 2.326 56 M HA 0.483 3.941 4.480 -1.703 0.000 0.292 56 M C -0.636 175.475 176.300 -0.316 0.000 1.081 56 M CA -0.371 54.735 55.300 -0.323 0.000 0.919 56 M CB 2.628 34.978 32.600 -0.417 0.000 1.634 56 M HN 0.854 nan 8.290 nan 0.000 0.451 57 T N -1.025 113.328 114.554 -0.335 0.000 2.903 57 T HA 0.723 4.051 4.350 -1.703 0.000 0.299 57 T C -1.036 173.462 174.700 -0.337 0.000 1.093 57 T CA -0.695 61.246 62.100 -0.265 0.000 1.002 57 T CB 1.260 70.042 68.868 -0.144 0.000 1.127 57 T HN 0.308 nan 8.240 nan 0.000 0.488 58 F N 2.155 122.083 119.950 -0.037 0.000 2.420 58 F HA 0.444 3.948 4.527 -1.705 0.000 0.352 58 F C 1.309 177.116 175.800 0.012 0.000 1.108 58 F CA -0.331 57.673 58.000 0.007 0.000 1.162 58 F CB 0.524 39.598 39.000 0.122 0.000 1.118 58 F HN 0.748 nan 8.300 nan 0.000 0.510 59 N N 2.108 120.910 118.700 0.170 0.000 2.708 59 N HA -0.216 3.502 4.740 -1.703 0.000 0.251 59 N C 1.040 176.586 175.510 0.060 0.000 1.123 59 N CA 1.366 54.482 53.050 0.109 0.000 0.739 59 N CB -1.130 37.438 38.487 0.135 0.000 1.113 59 N HN 1.089 nan 8.380 nan 0.000 0.561 60 G N -2.544 106.267 108.800 0.018 0.000 2.179 60 G HA2 -0.281 2.657 3.960 -1.703 0.000 0.260 60 G HA3 -0.281 2.657 3.960 -1.703 0.000 0.260 60 G C 0.025 174.914 174.900 -0.018 0.000 0.977 60 G CA 0.988 46.081 45.100 -0.012 0.000 0.641 60 G HN 1.427 nan 8.290 nan 0.000 0.533 61 S N -0.837 114.865 115.700 0.003 0.000 2.566 61 S HA 0.846 4.294 4.470 -1.703 0.000 0.298 61 S C -0.421 174.147 174.600 -0.053 0.000 1.083 61 S CA -0.870 57.322 58.200 -0.014 0.000 0.978 61 S CB 2.189 65.409 63.200 0.033 0.000 1.073 61 S HN 0.346 nan 8.310 nan 0.000 0.491 62 M N 3.151 122.666 119.600 -0.141 0.000 2.167 62 M HA 0.441 3.899 4.480 -1.703 0.000 0.333 62 M C -2.431 173.830 176.300 -0.065 0.000 1.030 62 M CA -2.083 53.041 55.300 -0.294 0.000 0.963 62 M CB 1.999 34.136 32.600 -0.771 0.000 1.589 62 M HN 0.534 nan 8.290 nan 0.000 0.431 63 P HA 0.168 nan 4.420 nan 0.000 0.277 63 P C 0.136 177.521 177.300 0.141 0.000 1.276 63 P CA -0.217 63.039 63.100 0.260 0.000 0.788 63 P CB 0.332 32.177 31.700 0.241 0.000 1.114 64 G N 0.283 109.192 108.800 0.181 0.000 2.732 64 G HA2 0.228 3.166 3.960 -1.703 0.000 0.244 64 G HA3 0.228 3.166 3.960 -1.703 0.000 0.244 64 G C -2.215 172.802 174.900 0.195 0.000 1.226 64 G CA -0.782 44.467 45.100 0.248 0.000 0.860 64 G HN 0.434 nan 8.290 nan 0.000 0.583 65 P HA 0.130 nan 4.420 nan 0.000 0.272 65 P C -0.100 177.318 177.300 0.196 0.000 1.223 65 P CA -0.032 63.172 63.100 0.173 0.000 0.784 65 P CB 0.644 32.436 31.700 0.153 0.000 0.923 66 T N 3.168 117.815 114.554 0.155 0.000 2.761 66 T HA 0.284 3.612 4.350 -1.703 0.000 0.296 66 T C 0.221 175.007 174.700 0.144 0.000 0.934 66 T CA 0.026 62.208 62.100 0.136 0.000 1.091 66 T CB -0.256 68.650 68.868 0.064 0.000 0.896 66 T HN 0.130 nan 8.240 nan 0.000 0.515 67 L N 4.657 125.904 121.223 0.040 0.000 2.292 67 L HA 0.514 3.832 4.340 -1.703 0.000 0.284 67 L C -0.174 176.732 176.870 0.059 0.000 1.065 67 L CA -0.250 54.504 54.840 -0.143 0.000 0.806 67 L CB 1.381 42.986 42.059 -0.757 0.000 1.175 67 L HN 0.355 nan 8.230 nan 0.000 0.431 68 V N 4.303 124.440 119.914 0.371 0.000 2.483 68 V HA 0.787 3.885 4.120 -1.703 0.000 0.297 68 V C -0.082 176.191 176.094 0.298 0.000 1.027 68 V CA -0.649 61.735 62.300 0.140 0.000 0.855 68 V CB 1.865 33.483 31.823 -0.343 0.000 0.995 68 V HN 0.596 nan 8.190 nan 0.000 0.424 69 V N 1.804 121.805 119.914 0.145 0.000 3.084 69 V HA 0.753 3.851 4.120 -1.703 0.000 0.311 69 V C -1.062 175.028 176.094 -0.008 0.000 1.311 69 V CA -0.892 61.517 62.300 0.181 0.000 1.062 69 V CB 2.279 34.190 31.823 0.146 0.000 1.113 69 V HN 0.807 nan 8.190 nan 0.000 0.468 70 H N -0.369 118.740 119.070 0.065 0.000 2.573 70 H HA 0.570 4.105 4.556 -1.701 0.000 0.351 70 H C -0.316 175.018 175.328 0.011 0.000 1.163 70 H CA -0.298 55.779 56.048 0.048 0.000 1.205 70 H CB 1.401 31.184 29.762 0.036 0.000 1.605 70 H HN 0.920 nan 8.280 nan 0.000 0.525 71 E N 0.883 121.145 120.200 0.103 0.000 2.480 71 E HA 0.118 3.446 4.350 -1.703 0.000 0.258 71 E C 0.617 177.224 176.600 0.011 0.000 0.984 71 E CA 1.102 57.528 56.400 0.044 0.000 0.930 71 E CB 0.013 29.748 29.700 0.059 0.000 0.936 71 E HN 0.933 nan 8.360 nan 0.000 0.466 72 G N 4.182 112.937 108.800 -0.074 0.000 2.258 72 G HA2 -0.229 2.709 3.960 -1.703 0.000 0.233 72 G HA3 -0.229 2.709 3.960 -1.703 0.000 0.233 72 G C 0.027 174.812 174.900 -0.191 0.000 1.006 72 G CA 0.116 45.141 45.100 -0.124 0.000 0.620 72 G HN 0.646 nan 8.290 nan 0.000 0.511 73 D N -0.025 120.305 120.400 -0.117 0.000 2.354 73 D HA 0.474 4.093 4.640 -1.703 0.000 0.238 73 D C -0.001 176.109 176.300 -0.317 0.000 1.250 73 D CA 0.502 54.445 54.000 -0.096 0.000 0.911 73 D CB 0.214 41.008 40.800 -0.008 0.000 1.163 73 D HN 0.270 nan 8.370 nan 0.000 0.456 74 Y N -0.690 119.500 120.300 -0.182 0.000 2.364 74 Y HA 0.353 3.882 4.550 -1.702 0.000 0.340 74 Y C 0.136 175.819 175.900 -0.362 0.000 0.975 74 Y CA -0.944 56.984 58.100 -0.286 0.000 1.089 74 Y CB 1.461 39.785 38.460 -0.225 0.000 1.192 74 Y HN -0.066 nan 8.280 nan 0.000 0.454 75 V N 3.685 123.258 119.914 -0.569 0.000 2.465 75 V HA 0.293 3.391 4.120 -1.703 0.000 0.279 75 V C -0.378 175.456 176.094 -0.434 0.000 1.045 75 V CA -0.633 61.328 62.300 -0.565 0.000 0.938 75 V CB 1.390 32.519 31.823 -1.157 0.000 0.986 75 V HN 0.754 nan 8.190 nan 0.000 0.467 76 Q N 3.948 123.664 119.800 -0.140 0.000 2.394 76 Q HA 0.521 3.840 4.340 -1.703 0.000 0.261 76 Q C -1.487 174.536 176.000 0.038 0.000 1.023 76 Q CA -0.614 55.156 55.803 -0.056 0.000 0.720 76 Q CB 1.569 30.299 28.738 -0.012 0.000 1.241 76 Q HN 0.704 nan 8.270 nan 0.000 0.483 77 L N 2.948 124.196 121.223 0.043 0.000 2.295 77 L HA 0.566 3.884 4.340 -1.703 0.000 0.285 77 L C -0.817 176.114 176.870 0.102 0.000 1.035 77 L CA 0.274 55.182 54.840 0.112 0.000 0.806 77 L CB 1.995 44.138 42.059 0.140 0.000 1.214 77 L HN 0.476 nan 8.230 nan 0.000 0.426 78 T N 6.325 120.937 114.554 0.097 0.000 2.733 78 T HA 0.422 3.751 4.350 -1.703 0.000 0.294 78 T C -0.614 174.145 174.700 0.097 0.000 0.956 78 T CA -0.121 62.028 62.100 0.082 0.000 0.987 78 T CB 0.562 69.465 68.868 0.058 0.000 0.920 78 T HN 0.437 nan 8.240 nan 0.000 0.470 79 L N 6.277 127.564 121.223 0.107 0.000 2.265 79 L HA 0.553 3.871 4.340 -1.703 0.000 0.289 79 L C -0.756 176.176 176.870 0.104 0.000 1.033 79 L CA -0.368 54.548 54.840 0.127 0.000 0.814 79 L CB 0.841 42.997 42.059 0.161 0.000 1.203 79 L HN 0.386 nan 8.230 nan 0.000 0.423 80 V N 4.833 124.803 119.914 0.093 0.000 2.398 80 V HA 0.435 3.533 4.120 -1.703 0.000 0.286 80 V C -0.138 175.991 176.094 0.058 0.000 1.026 80 V CA -0.686 61.655 62.300 0.068 0.000 0.868 80 V CB 1.403 33.258 31.823 0.054 0.000 0.982 80 V HN 0.757 nan 8.190 nan 0.000 0.443 81 N N 6.566 125.303 118.700 0.061 0.000 2.707 81 N HA 0.416 4.134 4.740 -1.703 0.000 0.235 81 N C -2.803 172.739 175.510 0.053 0.000 1.028 81 N CA -2.094 50.994 53.050 0.063 0.000 0.906 81 N CB 1.439 39.997 38.487 0.119 0.000 1.131 81 N HN 0.286 nan 8.380 nan 0.000 0.509 82 P HA 0.027 nan 4.420 nan 0.000 0.269 82 P C 0.181 177.501 177.300 0.033 0.000 1.211 82 P CA 0.019 63.136 63.100 0.028 0.000 0.781 82 P CB 0.677 32.387 31.700 0.017 0.000 0.877 83 A N 1.809 124.645 122.820 0.027 0.000 2.121 83 A HA -0.116 3.182 4.320 -1.703 0.000 0.218 83 A C 1.736 179.335 177.584 0.024 0.000 1.154 83 A CA 1.911 53.964 52.037 0.026 0.000 0.679 83 A CB -1.632 17.381 19.000 0.021 0.000 0.795 83 A HN 0.634 nan 8.150 nan 0.000 0.458 84 T N -1.593 112.974 114.554 0.021 0.000 3.072 84 T HA -0.020 3.309 4.350 -1.703 0.000 0.266 84 T C 0.703 175.417 174.700 0.022 0.000 1.127 84 T CA 0.312 62.423 62.100 0.018 0.000 1.107 84 T CB -0.441 68.434 68.868 0.012 0.000 0.910 84 T HN 0.311 nan 8.240 nan 0.000 0.513 85 N N 1.061 119.781 118.700 0.033 0.000 2.483 85 N HA 0.560 4.279 4.740 -1.703 0.000 0.269 85 N C 1.006 176.548 175.510 0.052 0.000 1.209 85 N CA 0.215 53.296 53.050 0.052 0.000 0.969 85 N CB 1.345 39.889 38.487 0.096 0.000 1.173 85 N HN 0.290 nan 8.380 nan 0.000 0.475 86 A N 0.906 123.757 122.820 0.052 0.000 2.063 86 A HA 0.204 3.503 4.320 -1.703 0.000 0.211 86 A C 0.509 178.101 177.584 0.014 0.000 1.177 86 A CA 0.651 52.709 52.037 0.034 0.000 0.759 86 A CB 0.187 19.210 19.000 0.038 0.000 0.857 86 A HN 0.486 nan 8.150 nan 0.000 0.468 87 M N 0.552 120.147 119.600 -0.009 0.000 2.537 87 M HA 0.404 3.862 4.480 -1.703 0.000 0.324 87 M C -2.813 173.323 176.300 -0.273 0.000 1.187 87 M CA -2.791 52.430 55.300 -0.132 0.000 0.993 87 M CB 0.954 33.437 32.600 -0.195 0.000 1.666 87 M HN -0.088 nan 8.290 nan 0.000 0.461 88 P HA 0.291 nan 4.420 nan 0.000 0.274 88 P C -0.978 176.014 177.300 -0.512 0.000 1.237 88 P CA 0.221 63.178 63.100 -0.237 0.000 0.793 88 P CB 0.920 32.541 31.700 -0.132 0.000 0.977 89 H N 0.116 119.171 119.070 -0.025 0.000 2.933 89 H HA 0.435 3.968 4.556 -1.704 0.000 0.310 89 H C -0.056 175.268 175.328 -0.006 0.000 1.351 89 H CA -0.279 55.742 56.048 -0.045 0.000 1.137 89 H CB 2.081 31.826 29.762 -0.028 0.000 1.853 89 H HN 0.573 nan 8.280 nan 0.000 0.539 90 N N -0.898 117.911 118.700 0.181 0.000 3.441 90 N HA 0.393 4.111 4.740 -1.703 0.000 0.313 90 N C -1.894 173.748 175.510 0.219 0.000 1.526 90 N CA -0.651 52.492 53.050 0.156 0.000 0.871 90 N CB 1.786 40.324 38.487 0.084 0.000 1.779 90 N HN 0.380 nan 8.380 nan 0.000 0.529 91 V N -0.413 119.588 119.914 0.146 0.000 2.777 91 V HA 0.525 3.624 4.120 -1.703 0.000 0.306 91 V C -1.910 174.154 176.094 -0.050 0.000 1.112 91 V CA -0.542 61.793 62.300 0.059 0.000 0.917 91 V CB 1.770 33.567 31.823 -0.043 0.000 1.018 91 V HN 0.916 nan 8.190 nan 0.000 0.426 92 D N 5.570 125.840 120.400 -0.217 0.000 2.440 92 D HA 0.369 3.987 4.640 -1.703 0.000 0.239 92 D C -1.194 174.918 176.300 -0.314 0.000 1.084 92 D CA -0.162 53.698 54.000 -0.232 0.000 0.843 92 D CB 1.019 41.595 40.800 -0.372 0.000 1.097 92 D HN 0.296 nan 8.370 nan 0.000 0.531 93 F N 3.085 122.914 119.950 -0.203 0.000 2.371 93 F HA 0.248 3.753 4.527 -1.703 0.000 0.363 93 F C 1.914 177.631 175.800 -0.139 0.000 1.122 93 F CA -0.472 57.390 58.000 -0.230 0.000 1.129 93 F CB 1.061 39.722 39.000 -0.565 0.000 1.173 93 F HN 0.512 nan 8.300 nan 0.000 0.489 94 H N 2.137 121.211 119.070 0.007 0.000 2.489 94 H HA -0.103 3.429 4.556 -1.708 0.000 0.293 94 H C 2.036 177.339 175.328 -0.042 0.000 1.066 94 H CA 0.563 56.650 56.048 0.065 0.000 1.305 94 H CB 0.342 30.234 29.762 0.217 0.000 1.386 94 H HN 0.891 nan 8.280 nan 0.000 0.551 95 G N 0.113 108.800 108.800 -0.187 0.000 2.744 95 G HA2 0.193 3.131 3.960 -1.703 0.000 0.211 95 G HA3 0.193 3.131 3.960 -1.703 0.000 0.211 95 G C 0.441 174.959 174.900 -0.637 0.000 1.143 95 G CA 0.390 44.920 45.100 -0.950 0.000 0.788 95 G HN 0.339 nan 8.290 nan 0.000 0.534 96 A N -0.540 121.901 122.820 -0.631 0.000 2.311 96 A HA 0.748 4.046 4.320 -1.703 0.000 0.334 96 A C -0.252 177.151 177.584 -0.303 0.000 1.139 96 A CA -0.349 51.269 52.037 -0.698 0.000 0.830 96 A CB 1.179 19.389 19.000 -1.318 0.000 1.234 96 A HN 0.032 nan 8.150 nan 0.000 0.483 97 T N 0.859 115.308 114.554 -0.175 0.000 2.772 97 T HA 0.669 3.997 4.350 -1.703 0.000 0.288 97 T C 0.131 174.800 174.700 -0.051 0.000 0.994 97 T CA 0.636 62.686 62.100 -0.084 0.000 0.951 97 T CB 0.774 69.618 68.868 -0.041 0.000 0.933 97 T HN 2.144 nan 8.240 nan 0.000 0.447 98 G N 1.982 110.755 108.800 -0.045 0.000 2.539 98 G HA2 0.419 3.357 3.960 -1.703 0.000 0.686 98 G HA3 0.419 3.357 3.960 -1.703 0.000 0.686 98 G C 0.126 175.015 174.900 -0.019 0.000 1.258 98 G CA -0.309 44.779 45.100 -0.020 0.000 0.846 98 G HN 1.723 nan 8.290 nan 0.000 0.647 99 A N -0.329 122.489 122.820 -0.003 0.000 2.687 99 A HA 0.105 3.403 4.320 -1.703 0.000 0.299 99 A C 1.389 178.974 177.584 0.002 0.000 1.497 99 A CA 1.531 53.572 52.037 0.006 0.000 0.751 99 A CB -1.928 17.082 19.000 0.017 0.000 1.048 99 A HN 2.558 nan 8.150 nan 0.000 0.464 100 L N -3.651 117.569 121.223 -0.004 0.000 3.660 100 L HA -0.268 3.050 4.340 -1.703 0.000 0.440 100 L C 1.618 178.478 176.870 -0.015 0.000 1.262 100 L CA 0.829 55.667 54.840 -0.004 0.000 0.837 100 L CB -1.987 40.079 42.059 0.011 0.000 1.689 100 L HN 2.365 nan 8.230 nan 0.000 0.890 101 G N -1.560 107.218 108.800 -0.038 0.000 2.168 101 G HA2 -0.009 2.929 3.960 -1.703 0.000 0.263 101 G HA3 -0.009 2.929 3.960 -1.703 0.000 0.263 101 G C 1.145 176.022 174.900 -0.039 0.000 0.977 101 G CA 0.727 45.789 45.100 -0.063 0.000 0.659 101 G HN 1.882 nan 8.290 nan 0.000 0.533 102 G N -1.374 107.425 108.800 -0.002 0.000 2.218 102 G HA2 0.154 3.093 3.960 -1.703 0.000 0.216 102 G HA3 0.154 3.093 3.960 -1.703 0.000 0.216 102 G C 1.670 176.607 174.900 0.062 0.000 0.994 102 G CA 1.203 46.336 45.100 0.054 0.000 0.637 102 G HN 1.977 nan 8.290 nan 0.000 0.505 103 A N 0.567 123.407 122.820 0.034 0.000 1.917 103 A HA -0.000 3.298 4.320 -1.703 0.000 0.219 103 A C 2.141 179.749 177.584 0.039 0.000 1.182 103 A CA 2.314 54.372 52.037 0.035 0.000 0.633 103 A CB -0.440 18.571 19.000 0.018 0.000 0.819 103 A HN 0.423 nan 8.150 nan 0.000 0.448 104 K N -0.736 119.683 120.400 0.032 0.000 2.209 104 K HA 0.004 3.302 4.320 -1.703 0.000 0.204 104 K C 1.220 177.841 176.600 0.035 0.000 1.048 104 K CA 1.027 57.331 56.287 0.029 0.000 0.940 104 K CB -0.218 32.296 32.500 0.023 0.000 0.729 104 K HN 0.554 nan 8.250 nan 0.000 0.451 105 L N 0.131 121.382 121.223 0.047 0.000 2.640 105 L HA 0.060 3.378 4.340 -1.703 0.000 0.230 105 L C 1.068 177.977 176.870 0.065 0.000 1.123 105 L CA 0.293 55.164 54.840 0.053 0.000 0.900 105 L CB 0.350 42.444 42.059 0.058 0.000 1.146 105 L HN 0.074 nan 8.230 nan 0.000 0.484 106 T N -5.264 109.333 114.554 0.072 0.000 3.288 106 T HA 0.203 3.532 4.350 -1.703 0.000 0.293 106 T C 0.470 175.218 174.700 0.080 0.000 1.008 106 T CA -0.519 61.634 62.100 0.088 0.000 0.929 106 T CB -0.263 68.677 68.868 0.121 0.000 1.152 106 T HN -0.042 nan 8.240 nan 0.000 0.517 107 N N 3.191 121.925 118.700 0.057 0.000 2.416 107 N HA 0.246 3.965 4.740 -1.703 0.000 0.271 107 N C -0.228 175.309 175.510 0.046 0.000 1.245 107 N CA 0.219 53.295 53.050 0.043 0.000 0.940 107 N CB 1.343 39.843 38.487 0.022 0.000 1.175 107 N HN 0.525 nan 8.380 nan 0.000 0.483 108 V N 0.681 120.632 119.914 0.060 0.000 2.443 108 V HA 0.441 3.539 4.120 -1.703 0.000 0.293 108 V C 0.159 176.287 176.094 0.057 0.000 1.021 108 V CA -1.299 61.039 62.300 0.064 0.000 0.848 108 V CB 1.455 33.330 31.823 0.087 0.000 0.998 108 V HN 0.315 nan 8.190 nan 0.000 0.424 109 N N 4.419 123.140 118.700 0.035 0.000 2.399 109 N HA 0.396 4.114 4.740 -1.703 0.000 0.250 109 N C -2.664 172.873 175.510 0.045 0.000 1.272 109 N CA -1.449 51.615 53.050 0.024 0.000 0.928 109 N CB 0.619 39.113 38.487 0.012 0.000 1.158 109 N HN 0.436 nan 8.380 nan 0.000 0.463 110 P HA 0.043 nan 4.420 nan 0.000 0.264 110 P C 0.719 178.042 177.300 0.038 0.000 1.183 110 P CA 0.757 63.888 63.100 0.052 0.000 0.763 110 P CB 0.246 31.972 31.700 0.043 0.000 0.807 111 G N 1.422 110.245 108.800 0.038 0.000 2.179 111 G HA2 -0.227 2.712 3.960 -1.703 0.000 0.260 111 G HA3 -0.227 2.712 3.960 -1.703 0.000 0.260 111 G C -0.006 174.913 174.900 0.031 0.000 0.977 111 G CA -0.137 44.981 45.100 0.030 0.000 0.641 111 G HN 0.557 nan 8.290 nan 0.000 0.533 112 E N -0.195 120.029 120.200 0.039 0.000 2.264 112 E HA 0.665 3.994 4.350 -1.703 0.000 0.260 112 E C 0.191 176.820 176.600 0.048 0.000 0.961 112 E CA -0.641 55.782 56.400 0.039 0.000 0.834 112 E CB 1.253 30.976 29.700 0.038 0.000 1.230 112 E HN 0.587 nan 8.360 nan 0.000 0.412 113 Q N -0.469 119.359 119.800 0.046 0.000 2.511 113 Q HA 0.826 4.144 4.340 -1.703 0.000 0.289 113 Q C -1.819 174.213 176.000 0.053 0.000 1.021 113 Q CA -1.145 54.691 55.803 0.054 0.000 0.785 113 Q CB 2.099 30.866 28.738 0.048 0.000 1.472 113 Q HN 0.493 nan 8.270 nan 0.000 0.411 114 A N 0.488 123.347 122.820 0.064 0.000 2.609 114 A HA 0.818 4.116 4.320 -1.703 0.000 0.291 114 A C -1.268 176.357 177.584 0.069 0.000 1.096 114 A CA -0.624 51.450 52.037 0.062 0.000 0.684 114 A CB 2.318 21.359 19.000 0.068 0.000 1.282 114 A HN 0.598 nan 8.150 nan 0.000 0.412 115 T N 1.315 115.905 114.554 0.061 0.000 2.840 115 T HA 0.542 3.870 4.350 -1.703 0.000 0.287 115 T C -1.115 173.626 174.700 0.068 0.000 0.991 115 T CA -0.164 61.973 62.100 0.061 0.000 0.964 115 T CB 0.888 69.779 68.868 0.039 0.000 0.954 115 T HN 0.718 nan 8.240 nan 0.000 0.438 116 L N 3.310 124.586 121.223 0.088 0.000 2.334 116 L HA 0.741 4.059 4.340 -1.703 0.000 0.276 116 L C -0.249 176.665 176.870 0.073 0.000 1.014 116 L CA -0.593 54.310 54.840 0.105 0.000 0.815 116 L CB 1.364 43.524 42.059 0.170 0.000 1.268 116 L HN 0.544 nan 8.230 nan 0.000 0.428 117 R N 4.252 124.796 120.500 0.074 0.000 2.599 117 R HA 0.679 3.998 4.340 -1.703 0.000 0.295 117 R C -1.801 174.574 176.300 0.125 0.000 0.963 117 R CA -0.550 55.563 56.100 0.021 0.000 0.883 117 R CB 1.305 31.610 30.300 0.010 0.000 1.171 117 R HN 0.669 nan 8.270 nan 0.000 0.450 118 F N 0.362 120.293 119.950 -0.032 0.000 2.626 118 F HA 0.500 4.006 4.527 -1.702 0.000 0.311 118 F C -1.319 174.450 175.800 -0.051 0.000 1.088 118 F CA -1.265 56.712 58.000 -0.038 0.000 0.949 118 F CB 1.287 40.205 39.000 -0.138 0.000 1.322 118 F HN 0.280 nan 8.300 nan 0.000 0.461 119 K N 1.925 122.355 120.400 0.051 0.000 2.276 119 K HA 0.681 3.979 4.320 -1.703 0.000 0.285 119 K C -0.461 176.045 176.600 -0.156 0.000 1.062 119 K CA -0.542 55.514 56.287 -0.386 0.000 0.918 119 K CB 1.221 33.451 32.500 -0.450 0.000 1.055 119 K HN 0.926 nan 8.250 nan 0.000 0.477 120 A N 4.779 127.426 122.820 -0.289 0.000 3.004 120 A HA 0.066 3.365 4.320 -1.703 0.000 0.286 120 A C 0.132 177.630 177.584 -0.144 0.000 1.632 120 A CA -0.463 51.495 52.037 -0.132 0.000 1.339 120 A CB -0.366 18.546 19.000 -0.146 0.000 1.136 120 A HN 0.878 nan 8.150 nan 0.000 0.577 121 D N 0.415 120.742 120.400 -0.122 0.000 2.328 121 D HA 0.021 3.640 4.640 -1.703 0.000 0.226 121 D C 0.363 176.646 176.300 -0.028 0.000 1.066 121 D CA 0.284 54.230 54.000 -0.090 0.000 0.861 121 D CB 0.082 40.831 40.800 -0.084 0.000 0.912 121 D HN 0.489 nan 8.370 nan 0.000 0.521 122 R N 0.145 120.636 120.500 -0.015 0.000 2.538 122 R HA 0.412 3.730 4.340 -1.703 0.000 0.292 122 R C -0.571 175.847 176.300 0.196 0.000 1.008 122 R CA -0.631 55.524 56.100 0.090 0.000 0.896 122 R CB 1.988 32.371 30.300 0.138 0.000 1.187 122 R HN 0.070 nan 8.270 nan 0.000 0.440 123 S N 1.014 116.833 115.700 0.198 0.000 2.584 123 S HA 0.846 4.294 4.470 -1.703 0.000 0.273 123 S C 0.446 175.104 174.600 0.096 0.000 1.311 123 S CA 0.111 58.441 58.200 0.218 0.000 1.034 123 S CB 1.657 64.986 63.200 0.215 0.000 0.939 123 S HN 0.921 nan 8.310 nan 0.000 0.513 124 G N 1.005 109.720 108.800 -0.142 0.000 2.359 124 G HA2 0.343 3.281 3.960 -1.703 0.000 0.314 124 G HA3 0.343 3.281 3.960 -1.703 0.000 0.314 124 G C -0.634 173.860 174.900 -0.676 0.000 1.364 124 G CA -0.437 44.032 45.100 -1.050 0.000 0.978 124 G HN 1.403 nan 8.290 nan 0.000 0.615 125 T N -1.220 112.824 114.554 -0.851 0.000 2.780 125 T HA 0.703 4.031 4.350 -1.703 0.000 0.294 125 T C -0.688 173.746 174.700 -0.443 0.000 0.949 125 T CA -0.274 61.613 62.100 -0.355 0.000 1.074 125 T CB 0.839 69.560 68.868 -0.246 0.000 0.910 125 T HN 0.607 nan 8.240 nan 0.000 0.501 126 F N 1.389 121.305 119.950 -0.056 0.000 2.540 126 F HA 0.501 4.010 4.527 -1.696 0.000 0.317 126 F C 0.113 175.892 175.800 -0.035 0.000 1.104 126 F CA -1.449 56.552 58.000 0.001 0.000 0.913 126 F CB 1.762 40.806 39.000 0.074 0.000 1.170 126 F HN 0.362 nan 8.300 nan 0.000 0.450 127 V N 3.375 123.301 119.914 0.019 0.000 2.740 127 V HA 0.006 3.104 4.120 -1.703 0.000 0.303 127 V C -0.544 175.388 176.094 -0.270 0.000 1.054 127 V CA -0.064 62.091 62.300 -0.242 0.000 1.106 127 V CB 0.068 31.646 31.823 -0.407 0.000 0.957 127 V HN 0.643 nan 8.190 nan 0.000 0.486 128 Y N 3.447 123.551 120.300 -0.327 0.000 2.468 128 Y HA 0.866 4.396 4.550 -1.700 0.000 0.342 128 Y C -0.426 175.264 175.900 -0.350 0.000 1.021 128 Y CA -1.329 56.430 58.100 -0.568 0.000 1.079 128 Y CB 1.408 39.232 38.460 -1.061 0.000 1.226 128 Y HN 0.863 nan 8.280 nan 0.000 0.460 129 H N 0.199 119.175 119.070 -0.156 0.000 3.003 129 H HA 0.474 4.009 4.556 -1.702 0.000 0.327 129 H C -1.551 173.919 175.328 0.236 0.000 1.353 129 H CA -1.578 54.513 56.048 0.071 0.000 1.142 129 H CB 0.694 30.449 29.762 -0.012 0.000 1.864 129 H HN 1.120 nan 8.280 nan 0.000 0.529 130 C N 1.714 121.340 119.300 0.543 0.000 2.605 130 C HA 0.776 4.215 4.460 -1.703 0.000 0.404 130 C C 0.766 175.963 174.990 0.344 0.000 1.284 130 C CA 0.657 59.901 59.018 0.376 0.000 2.199 130 C CB -0.960 26.936 27.740 0.259 0.000 2.647 130 C HN 0.985 nan 8.230 nan 0.000 0.604 131 A N 6.405 129.326 122.820 0.168 0.000 3.474 131 A HA 0.493 3.792 4.320 -1.703 0.000 0.251 131 A C -2.890 174.706 177.584 0.020 0.000 1.062 131 A CA -0.640 51.482 52.037 0.141 0.000 0.945 131 A CB 0.089 19.187 19.000 0.163 0.000 1.296 131 A HN 0.727 nan 8.150 nan 0.000 0.592 132 P HA 0.209 nan 4.420 nan 0.000 0.276 132 P C -0.055 177.208 177.300 -0.061 0.000 1.235 132 P CA 0.007 63.021 63.100 -0.143 0.000 0.772 132 P CB 0.624 32.101 31.700 -0.371 0.000 0.871 133 E N 2.138 122.323 120.200 -0.026 0.000 2.529 133 E HA 0.141 3.469 4.350 -1.703 0.000 0.259 133 E C 1.205 177.812 176.600 0.012 0.000 0.966 133 E CA 1.104 57.507 56.400 0.005 0.000 0.937 133 E CB -0.467 29.235 29.700 0.004 0.000 0.923 133 E HN 0.782 nan 8.360 nan 0.000 0.468 134 G N 4.287 113.110 108.800 0.039 0.000 2.253 134 G HA2 -0.235 2.704 3.960 -1.703 0.000 0.251 134 G HA3 -0.235 2.704 3.960 -1.703 0.000 0.251 134 G C 0.514 175.481 174.900 0.111 0.000 0.998 134 G CA 0.492 45.627 45.100 0.058 0.000 0.621 134 G HN 0.523 nan 8.290 nan 0.000 0.524 135 M N 0.959 120.637 119.600 0.130 0.000 2.875 135 M HA 0.348 3.806 4.480 -1.703 0.000 0.403 135 M C 1.719 178.197 176.300 0.297 0.000 1.304 135 M CA -0.056 55.417 55.300 0.287 0.000 0.854 135 M CB 0.523 33.334 32.600 0.351 0.000 1.415 135 M HN 0.049 nan 8.290 nan 0.000 0.505 136 V N 1.914 121.941 119.914 0.189 0.000 2.237 136 V HA -0.135 2.963 4.120 -1.703 0.000 0.245 136 V C -0.435 175.784 176.094 0.209 0.000 1.046 136 V CA 2.152 64.557 62.300 0.175 0.000 1.007 136 V CB -1.602 30.306 31.823 0.142 0.000 0.638 136 V HN 0.259 nan 8.190 nan 0.000 0.445 137 P HA -0.189 nan 4.420 nan 0.000 0.215 137 P C 1.354 178.801 177.300 0.245 0.000 1.153 137 P CA 1.538 64.725 63.100 0.146 0.000 0.853 137 P CB -0.171 31.578 31.700 0.081 0.000 0.788 138 W N 0.508 121.886 121.300 0.131 0.000 2.355 138 W HA -0.169 3.468 4.660 -1.705 0.000 0.309 138 W C 2.369 178.963 176.519 0.126 0.000 1.206 138 W CA 1.583 59.008 57.345 0.134 0.000 1.284 138 W CB -1.368 28.237 29.460 0.241 0.000 1.145 138 W HN 0.124 nan 8.180 nan 0.000 0.502 139 H N -1.164 117.905 119.070 -0.001 0.000 2.353 139 H HA -0.139 3.394 4.556 -1.704 0.000 0.300 139 H C 2.192 177.487 175.328 -0.054 0.000 1.090 139 H CA 2.097 58.052 56.048 -0.154 0.000 1.327 139 H CB -0.492 29.249 29.762 -0.036 0.000 1.383 139 H HN 0.014 nan 8.280 nan 0.000 0.508 140 V N 1.210 121.213 119.914 0.148 0.000 2.261 140 V HA -0.221 2.877 4.120 -1.703 0.000 0.246 140 V C 2.899 179.069 176.094 0.128 0.000 1.047 140 V CA 1.767 64.127 62.300 0.100 0.000 1.015 140 V CB -0.653 31.158 31.823 -0.021 0.000 0.642 140 V HN 0.396 nan 8.190 nan 0.000 0.446 141 V N -2.101 117.898 119.914 0.142 0.000 2.759 141 V HA -0.103 2.995 4.120 -1.703 0.000 0.256 141 V C 2.036 178.234 176.094 0.173 0.000 1.080 141 V CA 2.080 64.514 62.300 0.223 0.000 1.101 141 V CB -0.577 31.431 31.823 0.308 0.000 0.698 141 V HN 0.468 nan 8.190 nan 0.000 0.477 142 S N 0.583 116.292 115.700 0.015 0.000 2.561 142 S HA 0.373 3.822 4.470 -1.703 0.000 0.225 142 S C 1.538 176.044 174.600 -0.156 0.000 0.977 142 S CA 1.009 59.135 58.200 -0.123 0.000 0.926 142 S CB 0.216 63.172 63.200 -0.407 0.000 0.769 142 S HN 1.323 nan 8.310 nan 0.000 0.533 143 G N 0.790 109.554 108.800 -0.059 0.000 2.273 143 G HA2 -0.140 2.798 3.960 -1.703 0.000 0.162 143 G HA3 -0.140 2.798 3.960 -1.703 0.000 0.162 143 G C 0.146 175.058 174.900 0.020 0.000 1.006 143 G CA -0.586 44.427 45.100 -0.146 0.000 0.704 143 G HN 0.393 nan 8.290 nan 0.000 0.487 144 M N 2.838 122.465 119.600 0.044 0.000 3.422 144 M HA 0.436 3.894 4.480 -1.703 0.000 0.248 144 M C 0.464 177.002 176.300 0.396 0.000 1.433 144 M CA 0.505 55.850 55.300 0.075 0.000 1.592 144 M CB 0.010 32.524 32.600 -0.143 0.000 1.078 144 M HN 0.500 nan 8.290 nan 0.000 0.578 145 S N -0.288 115.631 115.700 0.365 0.000 2.596 145 S HA 0.989 4.437 4.470 -1.703 0.000 0.270 145 S C -0.549 173.899 174.600 -0.252 0.000 1.155 145 S CA -0.434 57.795 58.200 0.048 0.000 0.827 145 S CB 2.463 65.652 63.200 -0.019 0.000 1.130 145 S HN 0.603 nan 8.310 nan 0.000 0.467 146 G N 0.050 108.278 108.800 -0.952 0.000 2.570 146 G HA2 0.628 3.566 3.960 -1.703 0.000 0.310 146 G HA3 0.628 3.566 3.960 -1.703 0.000 0.310 146 G C -1.593 172.816 174.900 -0.818 0.000 1.266 146 G CA -0.472 44.129 45.100 -0.833 0.000 0.825 146 G HN 0.918 nan 8.290 nan 0.000 0.483 147 T N 0.461 114.850 114.554 -0.276 0.000 2.841 147 T HA 0.543 3.871 4.350 -1.703 0.000 0.283 147 T C -1.029 173.820 174.700 0.248 0.000 1.000 147 T CA -0.255 61.840 62.100 -0.008 0.000 0.977 147 T CB 1.742 70.599 68.868 -0.018 0.000 0.979 147 T HN 0.592 nan 8.240 nan 0.000 0.446 148 L N 4.069 125.478 121.223 0.310 0.000 2.265 148 L HA 0.658 3.976 4.340 -1.703 0.000 0.289 148 L C -0.402 176.605 176.870 0.230 0.000 1.033 148 L CA -0.464 54.543 54.840 0.278 0.000 0.814 148 L CB 0.829 43.119 42.059 0.385 0.000 1.203 148 L HN 0.720 nan 8.230 nan 0.000 0.423 149 M N 5.793 125.470 119.600 0.128 0.000 2.129 149 M HA 0.488 3.946 4.480 -1.703 0.000 0.348 149 M C -1.425 174.946 176.300 0.117 0.000 1.116 149 M CA -0.514 54.854 55.300 0.114 0.000 1.022 149 M CB 1.040 33.661 32.600 0.035 0.000 1.599 149 M HN 0.414 nan 8.290 nan 0.000 0.449 150 V N 7.271 127.300 119.914 0.191 0.000 2.293 150 V HA 0.336 3.434 4.120 -1.703 0.000 0.275 150 V C -0.124 176.076 176.094 0.177 0.000 1.021 150 V CA -0.634 61.749 62.300 0.140 0.000 0.815 150 V CB 0.728 32.649 31.823 0.163 0.000 1.025 150 V HN 0.818 nan 8.190 nan 0.000 0.448 151 L N 7.115 128.333 121.223 -0.008 0.000 2.371 151 L HA 0.401 3.719 4.340 -1.703 0.000 0.272 151 L C -2.119 174.743 176.870 -0.013 0.000 1.124 151 L CA -1.691 53.116 54.840 -0.055 0.000 0.816 151 L CB 1.038 42.926 42.059 -0.285 0.000 1.129 151 L HN 0.362 nan 8.230 nan 0.000 0.448 152 P HA 0.049 nan 4.420 nan 0.000 0.269 152 P C 0.087 177.449 177.300 0.103 0.000 1.209 152 P CA -0.199 62.935 63.100 0.056 0.000 0.776 152 P CB 0.577 32.289 31.700 0.019 0.000 0.876 153 R N 1.815 122.391 120.500 0.128 0.000 2.120 153 R HA -0.172 3.146 4.340 -1.703 0.000 0.234 153 R C 0.894 177.251 176.300 0.095 0.000 1.123 153 R CA 1.591 57.786 56.100 0.158 0.000 0.975 153 R CB -0.273 30.072 30.300 0.075 0.000 0.866 153 R HN 0.423 nan 8.270 nan 0.000 0.446 154 D N -0.393 120.035 120.400 0.047 0.000 2.427 154 D HA 0.179 3.798 4.640 -1.703 0.000 0.224 154 D C -0.192 176.103 176.300 -0.009 0.000 1.157 154 D CA 0.767 54.774 54.000 0.011 0.000 0.828 154 D CB 0.357 41.156 40.800 -0.001 0.000 0.974 154 D HN 0.436 nan 8.370 nan 0.000 0.498 155 G N -0.007 108.790 108.800 -0.006 0.000 2.828 155 G HA2 -0.240 2.698 3.960 -1.703 0.000 0.463 155 G HA3 -0.240 2.698 3.960 -1.703 0.000 0.463 155 G C -0.272 174.555 174.900 -0.122 0.000 1.394 155 G CA -0.437 44.623 45.100 -0.067 0.000 0.862 155 G HN 0.277 nan 8.290 nan 0.000 0.540 156 L N 0.312 121.420 121.223 -0.193 0.000 2.467 156 L HA 0.473 3.792 4.340 -1.703 0.000 0.270 156 L C 0.620 177.442 176.870 -0.079 0.000 1.205 156 L CA -0.142 54.559 54.840 -0.231 0.000 0.828 156 L CB 0.453 42.341 42.059 -0.286 0.000 1.101 156 L HN 0.469 nan 8.230 nan 0.000 0.479 157 K N 1.246 121.647 120.400 0.002 0.000 2.469 157 K HA 0.324 3.622 4.320 -1.703 0.000 0.254 157 K C -1.069 175.487 176.600 -0.073 0.000 0.939 157 K CA -0.835 55.432 56.287 -0.034 0.000 0.812 157 K CB 2.155 34.649 32.500 -0.010 0.000 1.301 157 K HN 0.604 nan 8.250 nan 0.000 0.433 158 D N 0.854 121.076 120.400 -0.296 0.000 2.451 158 D HA 0.235 3.853 4.640 -1.703 0.000 0.259 158 D C -1.743 174.387 176.300 -0.282 0.000 1.201 158 D CA -1.664 51.987 54.000 -0.582 0.000 1.028 158 D CB 0.430 40.648 40.800 -0.971 0.000 1.095 158 D HN 0.044 nan 8.370 nan 0.000 0.539 159 P HA -0.093 nan 4.420 nan 0.000 0.221 159 P C 0.611 177.887 177.300 -0.040 0.000 1.145 159 P CA 1.399 64.457 63.100 -0.070 0.000 0.795 159 P CB 0.172 31.875 31.700 0.005 0.000 0.775 160 Q N -1.895 117.869 119.800 -0.061 0.000 2.280 160 Q HA 0.355 3.673 4.340 -1.703 0.000 0.201 160 Q C 1.277 177.253 176.000 -0.040 0.000 0.890 160 Q CA 0.608 56.391 55.803 -0.033 0.000 0.947 160 Q CB -0.496 28.231 28.738 -0.018 0.000 1.081 160 Q HN 0.177 nan 8.270 nan 0.000 0.502 161 G N 0.176 108.942 108.800 -0.057 0.000 2.143 161 G HA2 -0.285 2.653 3.960 -1.703 0.000 0.249 161 G HA3 -0.285 2.653 3.960 -1.703 0.000 0.249 161 G C -0.035 174.831 174.900 -0.058 0.000 0.981 161 G CA -0.086 44.987 45.100 -0.044 0.000 0.665 161 G HN 0.215 nan 8.290 nan 0.000 0.528 162 K N 1.230 121.579 120.400 -0.086 0.000 2.154 162 K HA 0.395 3.694 4.320 -1.703 0.000 0.264 162 K C -2.250 174.288 176.600 -0.103 0.000 1.008 162 K CA -1.588 54.650 56.287 -0.082 0.000 0.937 162 K CB 1.203 33.657 32.500 -0.076 0.000 1.002 162 K HN 0.079 nan 8.250 nan 0.000 0.469 163 P HA 0.097 nan 4.420 nan 0.000 0.268 163 P C -0.730 176.532 177.300 -0.063 0.000 1.204 163 P CA 0.262 63.324 63.100 -0.063 0.000 0.768 163 P CB 0.558 32.230 31.700 -0.047 0.000 0.842 164 L N 3.634 124.822 121.223 -0.058 0.000 2.341 164 L HA 0.609 3.927 4.340 -1.703 0.000 0.267 164 L C 0.508 177.418 176.870 0.065 0.000 1.009 164 L CA -0.813 54.014 54.840 -0.021 0.000 0.819 164 L CB 1.954 43.950 42.059 -0.105 0.000 1.323 164 L HN 0.603 nan 8.230 nan 0.000 0.425 165 H N 0.372 119.421 119.070 -0.035 0.000 3.017 165 H HA 0.434 3.969 4.556 -1.702 0.000 0.346 165 H C -2.006 173.338 175.328 0.027 0.000 1.286 165 H CA -0.835 55.155 56.048 -0.097 0.000 1.120 165 H CB 1.652 31.317 29.762 -0.161 0.000 1.860 165 H HN 0.509 nan 8.280 nan 0.000 0.542 166 Y N -0.326 119.879 120.300 -0.158 0.000 2.468 166 Y HA 0.432 3.962 4.550 -1.700 0.000 0.342 166 Y C 0.066 175.954 175.900 -0.020 0.000 1.021 166 Y CA -1.109 56.884 58.100 -0.177 0.000 1.079 166 Y CB 1.236 39.650 38.460 -0.077 0.000 1.226 166 Y HN 0.453 nan 8.280 nan 0.000 0.460 167 D N 0.948 121.399 120.400 0.086 0.000 2.327 167 D HA 0.056 3.674 4.640 -1.703 0.000 0.205 167 D C 0.142 176.488 176.300 0.077 0.000 0.989 167 D CA 0.714 54.765 54.000 0.085 0.000 0.873 167 D CB 0.543 41.400 40.800 0.096 0.000 0.955 167 D HN 0.616 nan 8.370 nan 0.000 0.515 168 R N 0.155 120.729 120.500 0.124 0.000 2.604 168 R HA 0.557 3.875 4.340 -1.703 0.000 0.270 168 R C -2.006 174.269 176.300 -0.042 0.000 1.052 168 R CA -0.547 55.554 56.100 0.002 0.000 0.902 168 R CB 1.781 32.011 30.300 -0.118 0.000 1.233 168 R HN -0.126 nan 8.270 nan 0.000 0.455 169 A N 3.277 126.000 122.820 -0.163 0.000 2.342 169 A HA 0.709 4.007 4.320 -1.703 0.000 0.323 169 A C -1.748 175.600 177.584 -0.393 0.000 1.125 169 A CA -0.459 51.422 52.037 -0.260 0.000 0.785 169 A CB 0.806 19.697 19.000 -0.182 0.000 1.221 169 A HN 0.577 nan 8.150 nan 0.000 0.463 170 Y N -0.025 120.249 120.300 -0.043 0.000 2.446 170 Y HA 0.658 4.186 4.550 -1.704 0.000 0.345 170 Y C 0.639 176.499 175.900 -0.066 0.000 0.984 170 Y CA -0.521 57.556 58.100 -0.038 0.000 1.058 170 Y CB 2.563 40.993 38.460 -0.049 0.000 1.220 170 Y HN 0.586 nan 8.280 nan 0.000 0.455 171 T N 4.049 118.683 114.554 0.133 0.000 2.792 171 T HA 0.732 4.061 4.350 -1.703 0.000 0.280 171 T C -1.209 173.479 174.700 -0.020 0.000 0.990 171 T CA -0.392 61.727 62.100 0.031 0.000 0.960 171 T CB -0.016 68.867 68.868 0.025 0.000 0.939 171 T HN 0.403 nan 8.240 nan 0.000 0.439 172 I N 4.236 124.728 120.570 -0.131 0.000 2.418 172 I HA 0.550 3.698 4.170 -1.703 0.000 0.287 172 I C 0.620 176.500 176.117 -0.395 0.000 1.008 172 I CA -0.387 60.735 61.300 -0.297 0.000 1.104 172 I CB 2.067 39.769 38.000 -0.497 0.000 1.264 172 I HN 0.728 nan 8.210 nan 0.000 0.438 173 G N 4.086 112.763 108.800 -0.205 0.000 2.372 173 G HA2 0.585 3.523 3.960 -1.703 0.000 0.323 173 G HA3 0.585 3.523 3.960 -1.703 0.000 0.323 173 G C -1.070 173.720 174.900 -0.183 0.000 1.152 173 G CA -0.385 44.593 45.100 -0.204 0.000 0.906 173 G HN 0.586 nan 8.290 nan 0.000 0.460 174 E N 1.738 121.689 120.200 -0.415 0.000 2.158 174 E HA 0.517 3.845 4.350 -1.703 0.000 0.271 174 E C -1.373 174.973 176.600 -0.422 0.000 0.911 174 E CA -0.703 55.638 56.400 -0.098 0.000 0.767 174 E CB 1.007 30.793 29.700 0.144 0.000 1.120 174 E HN 0.261 nan 8.360 nan 0.000 0.405 175 F N 4.033 124.021 119.950 0.063 0.000 2.445 175 F HA 0.181 3.692 4.527 -1.693 0.000 0.348 175 F C -0.190 175.609 175.800 -0.003 0.000 1.125 175 F CA -1.100 56.914 58.000 0.023 0.000 0.983 175 F CB 1.197 40.199 39.000 0.002 0.000 1.198 175 F HN 0.355 nan 8.300 nan 0.000 0.436 176 D N 5.109 125.567 120.400 0.097 0.000 2.325 176 D HA 0.251 3.869 4.640 -1.703 0.000 0.251 176 D C -0.432 175.816 176.300 -0.088 0.000 1.196 176 D CA 0.018 54.001 54.000 -0.028 0.000 0.866 176 D CB 1.218 42.022 40.800 0.007 0.000 1.101 176 D HN 0.386 nan 8.370 nan 0.000 0.476 177 L N 1.753 122.831 121.223 -0.241 0.000 2.334 177 L HA 0.367 3.685 4.340 -1.703 0.000 0.272 177 L C -0.639 175.960 176.870 -0.451 0.000 1.020 177 L CA -1.184 53.559 54.840 -0.162 0.000 0.812 177 L CB 1.170 43.179 42.059 -0.084 0.000 1.264 177 L HN 0.356 nan 8.230 nan 0.000 0.439 178 Y N 2.257 122.617 120.300 0.100 0.000 2.584 178 Y HA 0.350 3.875 4.550 -1.708 0.000 0.358 178 Y C -0.265 175.709 175.900 0.123 0.000 1.028 178 Y CA -0.743 57.424 58.100 0.111 0.000 1.148 178 Y CB 0.532 39.044 38.460 0.088 0.000 1.126 178 Y HN 0.256 nan 8.280 nan 0.000 0.658 179 I N 3.900 124.590 120.570 0.200 0.000 2.379 179 I HA 0.233 3.381 4.170 -1.703 0.000 0.290 179 I C -2.280 174.052 176.117 0.358 0.000 1.063 179 I CA -3.078 58.343 61.300 0.202 0.000 1.351 179 I CB 0.319 38.290 38.000 -0.049 0.000 1.410 179 I HN 0.189 nan 8.210 nan 0.000 0.505 180 P HA 0.248 nan 4.420 nan 0.000 0.272 180 P C -0.613 176.872 177.300 0.309 0.000 1.230 180 P CA -0.336 62.946 63.100 0.304 0.000 0.788 180 P CB 0.816 32.695 31.700 0.299 0.000 0.949 181 K N 0.519 121.013 120.400 0.157 0.000 2.267 181 K HA 0.669 3.967 4.320 -1.703 0.000 0.246 181 K C 0.404 177.011 176.600 0.012 0.000 0.954 181 K CA -0.885 55.416 56.287 0.022 0.000 0.824 181 K CB 1.950 34.386 32.500 -0.108 0.000 1.167 181 K HN 0.523 nan 8.250 nan 0.000 0.431 182 G N 0.675 109.461 108.800 -0.024 0.000 2.557 182 G HA2 0.242 3.180 3.960 -1.703 0.000 0.302 182 G HA3 0.242 3.180 3.960 -1.703 0.000 0.302 182 G C -1.778 173.104 174.900 -0.030 0.000 1.311 182 G CA -1.191 43.898 45.100 -0.020 0.000 1.030 182 G HN 0.308 nan 8.290 nan 0.000 0.509 183 P HA -0.044 nan 4.420 nan 0.000 0.219 183 P C 1.016 178.296 177.300 -0.034 0.000 1.146 183 P CA 1.320 64.406 63.100 -0.024 0.000 0.808 183 P CB 0.118 31.808 31.700 -0.016 0.000 0.779 184 D N -1.497 118.879 120.400 -0.040 0.000 2.349 184 D HA 0.050 3.668 4.640 -1.703 0.000 0.224 184 D C 1.433 177.693 176.300 -0.066 0.000 1.029 184 D CA 0.663 54.635 54.000 -0.046 0.000 0.879 184 D CB -1.053 39.723 40.800 -0.040 0.000 0.906 184 D HN 0.226 nan 8.370 nan 0.000 0.528 185 G N -0.610 108.139 108.800 -0.085 0.000 2.162 185 G HA2 -0.307 2.631 3.960 -1.703 0.000 0.260 185 G HA3 -0.307 2.631 3.960 -1.703 0.000 0.260 185 G C 0.253 175.031 174.900 -0.203 0.000 0.976 185 G CA 0.444 45.465 45.100 -0.131 0.000 0.655 185 G HN 0.494 nan 8.290 nan 0.000 0.533 186 K N -0.739 119.567 120.400 -0.158 0.000 2.098 186 K HA 0.583 3.881 4.320 -1.703 0.000 0.261 186 K C 0.112 176.613 176.600 -0.165 0.000 0.987 186 K CA -0.913 55.275 56.287 -0.164 0.000 0.916 186 K CB 0.796 33.258 32.500 -0.064 0.000 1.039 186 K HN 0.301 nan 8.250 nan 0.000 0.455 187 Y N 1.671 121.978 120.300 0.011 0.000 2.610 187 Y HA 0.102 3.630 4.550 -1.704 0.000 0.332 187 Y C 1.227 177.104 175.900 -0.038 0.000 1.201 187 Y CA 0.112 58.225 58.100 0.020 0.000 1.465 187 Y CB 0.295 38.792 38.460 0.062 0.000 1.283 187 Y HN 0.364 nan 8.280 nan 0.000 0.563 188 K N 2.316 122.777 120.400 0.102 0.000 2.270 188 K HA 0.108 3.407 4.320 -1.703 0.000 0.276 188 K C -0.759 175.679 176.600 -0.270 0.000 1.023 188 K CA -0.517 55.661 56.287 -0.181 0.000 0.955 188 K CB 0.569 32.859 32.500 -0.350 0.000 0.975 188 K HN 0.539 nan 8.250 nan 0.000 0.471 189 D N 2.325 122.513 120.400 -0.354 0.000 2.408 189 D HA 0.183 3.802 4.640 -1.703 0.000 0.243 189 D C -1.407 174.697 176.300 -0.326 0.000 1.075 189 D CA -0.473 53.397 54.000 -0.215 0.000 0.832 189 D CB 0.517 41.264 40.800 -0.089 0.000 1.162 189 D HN 0.246 nan 8.370 nan 0.000 0.515 190 Y N 1.438 121.767 120.300 0.048 0.000 2.360 190 Y HA 0.483 4.011 4.550 -1.703 0.000 0.337 190 Y C 1.328 177.254 175.900 0.043 0.000 1.039 190 Y CA -0.823 57.307 58.100 0.051 0.000 1.109 190 Y CB 2.156 40.657 38.460 0.070 0.000 1.201 190 Y HN 0.498 nan 8.280 nan 0.000 0.458 191 A N 1.556 124.486 122.820 0.184 0.000 1.968 191 A HA 0.043 3.341 4.320 -1.703 0.000 0.217 191 A C 0.923 178.576 177.584 0.116 0.000 1.169 191 A CA 1.603 53.708 52.037 0.113 0.000 0.638 191 A CB -0.513 18.537 19.000 0.083 0.000 0.812 191 A HN 0.712 nan 8.150 nan 0.000 0.446 192 T N -5.081 109.561 114.554 0.147 0.000 2.901 192 T HA 0.488 3.816 4.350 -1.703 0.000 0.293 192 T C 0.620 175.402 174.700 0.136 0.000 1.084 192 T CA -0.230 61.939 62.100 0.116 0.000 1.008 192 T CB 1.052 69.975 68.868 0.091 0.000 1.170 192 T HN 0.080 nan 8.240 nan 0.000 0.509 193 L N 1.910 123.206 121.223 0.122 0.000 2.012 193 L HA 0.083 3.401 4.340 -1.703 0.000 0.210 193 L C 2.822 179.851 176.870 0.265 0.000 1.073 193 L CA 2.763 57.708 54.840 0.176 0.000 0.748 193 L CB -1.393 40.729 42.059 0.105 0.000 0.891 193 L HN 0.970 nan 8.230 nan 0.000 0.431 194 A N -0.959 121.975 122.820 0.189 0.000 1.908 194 A HA -0.265 3.033 4.320 -1.703 0.000 0.218 194 A C 2.171 179.768 177.584 0.022 0.000 1.181 194 A CA 1.987 54.098 52.037 0.123 0.000 0.627 194 A CB -0.709 18.329 19.000 0.062 0.000 0.818 194 A HN 0.640 nan 8.150 nan 0.000 0.445 195 E N 0.098 120.312 120.200 0.025 0.000 2.268 195 E HA -0.123 3.205 4.350 -1.703 0.000 0.195 195 E C 2.183 178.594 176.600 -0.315 0.000 0.995 195 E CA 1.122 57.512 56.400 -0.017 0.000 0.836 195 E CB -0.134 29.648 29.700 0.137 0.000 0.763 195 E HN 0.823 nan 8.360 nan 0.000 0.491 196 S N -0.147 115.245 115.700 -0.513 0.000 2.481 196 S HA -0.166 3.282 4.470 -1.703 0.000 0.231 196 S C 1.845 176.114 174.600 -0.552 0.000 0.996 196 S CA 0.272 57.844 58.200 -1.046 0.000 0.942 196 S CB -0.319 62.555 63.200 -0.544 0.000 0.768 196 S HN 0.387 nan 8.310 nan 0.000 0.520 197 Y N 2.923 122.876 120.300 -0.578 0.000 2.049 197 Y HA 0.019 3.548 4.550 -1.703 0.000 0.277 197 Y C 2.529 178.078 175.900 -0.585 0.000 1.143 197 Y CA 1.601 59.163 58.100 -0.896 0.000 1.115 197 Y CB -1.146 36.688 38.460 -1.043 0.000 0.975 197 Y HN 0.260 nan 8.280 nan 0.000 0.487 198 G N -0.370 108.184 108.800 -0.411 0.000 2.418 198 G HA2 -0.264 2.674 3.960 -1.703 0.000 0.217 198 G HA3 -0.264 2.674 3.960 -1.703 0.000 0.217 198 G C 1.293 175.999 174.900 -0.323 0.000 1.158 198 G CA 1.186 46.051 45.100 -0.390 0.000 0.771 198 G HN 0.433 nan 8.290 nan 0.000 0.545 199 D N 0.091 120.359 120.400 -0.220 0.000 2.144 199 D HA -0.044 3.574 4.640 -1.703 0.000 0.200 199 D C 2.717 178.951 176.300 -0.110 0.000 0.978 199 D CA 1.264 55.210 54.000 -0.089 0.000 0.833 199 D CB -0.451 40.393 40.800 0.074 0.000 0.961 199 D HN 0.215 nan 8.370 nan 0.000 0.470 200 T N 0.323 114.751 114.554 -0.210 0.000 2.777 200 T HA -0.065 3.263 4.350 -1.703 0.000 0.266 200 T C 2.231 176.807 174.700 -0.207 0.000 1.040 200 T CA 0.510 62.532 62.100 -0.130 0.000 1.141 200 T CB -0.204 68.596 68.868 -0.113 0.000 0.868 200 T HN -0.033 nan 8.240 nan 0.000 0.444 201 V N 1.508 121.167 119.914 -0.425 0.000 2.407 201 V HA -0.220 2.878 4.120 -1.703 0.000 0.248 201 V C 2.613 178.565 176.094 -0.237 0.000 1.055 201 V CA 1.879 63.936 62.300 -0.406 0.000 1.049 201 V CB -0.659 30.799 31.823 -0.609 0.000 0.662 201 V HN 0.441 nan 8.190 nan 0.000 0.455 202 Q N -0.129 119.558 119.800 -0.188 0.000 2.084 202 Q HA -0.171 3.147 4.340 -1.703 0.000 0.202 202 Q C 2.085 178.057 176.000 -0.046 0.000 0.978 202 Q CA 2.235 57.978 55.803 -0.100 0.000 0.844 202 Q CB -0.201 28.495 28.738 -0.068 0.000 0.898 202 Q HN 0.499 nan 8.270 nan 0.000 0.426 203 V N 0.392 120.303 119.914 -0.005 0.000 2.358 203 V HA -0.290 2.808 4.120 -1.703 0.000 0.246 203 V C 2.294 178.423 176.094 0.059 0.000 1.047 203 V CA 2.012 64.366 62.300 0.091 0.000 1.035 203 V CB -0.607 31.335 31.823 0.200 0.000 0.658 203 V HN 0.461 nan 8.190 nan 0.000 0.452 204 M N -0.412 119.106 119.600 -0.136 0.000 2.106 204 M HA -0.249 3.209 4.480 -1.703 0.000 0.259 204 M C 2.384 178.525 176.300 -0.264 0.000 1.068 204 M CA 2.002 57.007 55.300 -0.491 0.000 1.100 204 M CB -0.532 31.782 32.600 -0.478 0.000 1.351 204 M HN 0.194 nan 8.290 nan 0.000 0.404 205 R N -0.304 120.109 120.500 -0.144 0.000 2.237 205 R HA -0.080 3.238 4.340 -1.703 0.000 0.219 205 R C 2.222 178.502 176.300 -0.033 0.000 1.080 205 R CA 1.676 57.724 56.100 -0.087 0.000 0.995 205 R CB -0.625 29.631 30.300 -0.075 0.000 0.875 205 R HN 0.553 nan 8.270 nan 0.000 0.462 206 T N -1.476 113.079 114.554 0.002 0.000 3.035 206 T HA 0.014 3.342 4.350 -1.703 0.000 0.268 206 T C 1.182 175.925 174.700 0.071 0.000 1.109 206 T CA 0.567 62.692 62.100 0.042 0.000 1.119 206 T CB -0.168 68.742 68.868 0.070 0.000 0.900 206 T HN 0.317 nan 8.240 nan 0.000 0.503 207 L N -0.200 121.075 121.223 0.087 0.000 4.496 207 L HA -0.140 3.178 4.340 -1.703 0.000 0.419 207 L C -0.368 176.646 176.870 0.239 0.000 1.139 207 L CA 0.663 55.590 54.840 0.145 0.000 0.975 207 L CB -2.918 39.189 42.059 0.079 0.000 2.099 207 L HN 0.356 nan 8.230 nan 0.000 0.818 208 T N 0.637 115.350 114.554 0.266 0.000 2.821 208 T HA 0.497 3.826 4.350 -1.703 0.000 0.307 208 T C -2.240 172.541 174.700 0.136 0.000 1.034 208 T CA -1.179 61.023 62.100 0.170 0.000 0.953 208 T CB 1.651 70.581 68.868 0.103 0.000 0.968 208 T HN -0.122 nan 8.240 nan 0.000 0.462 209 P HA 0.141 nan 4.420 nan 0.000 0.271 209 P C 0.876 178.068 177.300 -0.180 0.000 1.216 209 P CA -0.309 62.511 63.100 -0.467 0.000 0.776 209 P CB 0.680 32.118 31.700 -0.438 0.000 0.881 210 S N 1.328 116.955 115.700 -0.122 0.000 2.414 210 S HA -0.038 3.410 4.470 -1.703 0.000 0.227 210 S C 0.496 174.964 174.600 -0.220 0.000 1.022 210 S CA 0.742 58.938 58.200 -0.008 0.000 0.958 210 S CB -0.619 62.711 63.200 0.217 0.000 0.797 210 S HN 0.535 nan 8.310 nan 0.000 0.493 211 H N -0.553 118.413 119.070 -0.173 0.000 2.961 211 H HA 0.576 4.110 4.556 -1.704 0.000 0.371 211 H C -1.454 173.779 175.328 -0.158 0.000 1.190 211 H CA -0.978 54.980 56.048 -0.151 0.000 1.138 211 H CB 1.738 31.404 29.762 -0.161 0.000 1.816 211 H HN 0.135 nan 8.280 nan 0.000 0.551 212 I N 2.816 123.384 120.570 -0.004 0.000 2.468 212 I HA 0.224 3.372 4.170 -1.703 0.000 0.284 212 I C -0.328 175.772 176.117 -0.028 0.000 1.038 212 I CA -0.934 60.352 61.300 -0.022 0.000 1.083 212 I CB 1.877 39.841 38.000 -0.059 0.000 1.223 212 I HN 0.237 nan 8.210 nan 0.000 0.443 213 V N 1.973 121.923 119.914 0.059 0.000 2.769 213 V HA 0.608 3.706 4.120 -1.703 0.000 0.312 213 V C -0.646 175.609 176.094 0.267 0.000 1.061 213 V CA -0.733 61.598 62.300 0.052 0.000 0.931 213 V CB 2.071 33.921 31.823 0.044 0.000 1.010 213 V HN 0.321 nan 8.190 nan 0.000 0.433 214 F N 3.027 123.012 119.950 0.059 0.000 2.427 214 F HA 0.494 3.995 4.527 -1.710 0.000 0.352 214 F C 1.193 177.047 175.800 0.090 0.000 1.100 214 F CA -0.536 57.508 58.000 0.072 0.000 1.191 214 F CB 0.015 39.035 39.000 0.034 0.000 1.128 214 F HN 0.840 nan 8.300 nan 0.000 0.533 215 N N 1.593 120.492 118.700 0.330 0.000 2.721 215 N HA -0.190 3.529 4.740 -1.703 0.000 0.249 215 N C 0.990 176.518 175.510 0.031 0.000 1.072 215 N CA 1.324 54.472 53.050 0.164 0.000 0.710 215 N CB -1.291 37.268 38.487 0.121 0.000 0.993 215 N HN 1.071 nan 8.380 nan 0.000 0.547 216 G N -1.437 107.341 108.800 -0.036 0.000 2.195 216 G HA2 -0.329 2.610 3.960 -1.703 0.000 0.246 216 G HA3 -0.329 2.610 3.960 -1.703 0.000 0.246 216 G C -0.112 174.729 174.900 -0.098 0.000 0.984 216 G CA 0.817 45.815 45.100 -0.170 0.000 0.633 216 G HN 0.954 nan 8.290 nan 0.000 0.525 217 K N -1.134 119.248 120.400 -0.030 0.000 2.587 217 K HA 0.631 3.929 4.320 -1.703 0.000 0.276 217 K C -0.447 176.145 176.600 -0.015 0.000 0.956 217 K CA -0.912 55.351 56.287 -0.039 0.000 0.857 217 K CB 1.479 33.952 32.500 -0.045 0.000 1.431 217 K HN 0.394 nan 8.250 nan 0.000 0.420 218 V N 1.977 121.878 119.914 -0.022 0.000 2.557 218 V HA 0.176 3.274 4.120 -1.703 0.000 0.301 218 V C 1.526 177.608 176.094 -0.019 0.000 1.026 218 V CA 1.792 64.076 62.300 -0.027 0.000 1.137 218 V CB 0.022 31.843 31.823 -0.004 0.000 0.917 218 V HN 1.114 nan 8.190 nan 0.000 0.484 219 G N 3.913 112.696 108.800 -0.028 0.000 2.162 219 G HA2 -0.251 2.687 3.960 -1.703 0.000 0.260 219 G HA3 -0.251 2.687 3.960 -1.703 0.000 0.260 219 G C 1.023 175.936 174.900 0.022 0.000 0.976 219 G CA 0.523 45.621 45.100 -0.003 0.000 0.655 219 G HN 1.455 nan 8.290 nan 0.000 0.533 220 A N -0.508 122.333 122.820 0.034 0.000 1.997 220 A HA 0.189 3.487 4.320 -1.703 0.000 0.221 220 A C 1.919 179.542 177.584 0.065 0.000 1.172 220 A CA 1.789 53.856 52.037 0.050 0.000 0.645 220 A CB -0.171 18.869 19.000 0.068 0.000 0.813 220 A HN 1.036 nan 8.150 nan 0.000 0.454 221 L N 0.316 121.595 121.223 0.093 0.000 3.141 221 L HA 0.197 3.516 4.340 -1.703 0.000 0.267 221 L C 0.312 177.227 176.870 0.074 0.000 1.281 221 L CA 0.015 54.909 54.840 0.090 0.000 1.037 221 L CB 0.142 42.297 42.059 0.159 0.000 1.407 221 L HN 0.435 nan 8.230 nan 0.000 0.566 222 T N -4.415 110.171 114.554 0.053 0.000 2.926 222 T HA 0.765 4.093 4.350 -1.703 0.000 0.289 222 T C 0.883 175.604 174.700 0.036 0.000 1.054 222 T CA 0.086 62.214 62.100 0.047 0.000 1.015 222 T CB 2.521 71.411 68.868 0.037 0.000 1.167 222 T HN 0.252 nan 8.240 nan 0.000 0.526 223 G N 1.430 110.252 108.800 0.038 0.000 2.665 223 G HA2 -0.229 2.709 3.960 -1.703 0.000 0.326 223 G HA3 -0.229 2.709 3.960 -1.703 0.000 0.326 223 G C 1.369 176.285 174.900 0.028 0.000 1.231 223 G CA 1.340 46.459 45.100 0.032 0.000 0.992 223 G HN 1.859 nan 8.290 nan 0.000 0.549 224 A N -0.372 122.463 122.820 0.024 0.000 2.067 224 A HA 0.075 3.373 4.320 -1.703 0.000 0.219 224 A C 1.906 179.503 177.584 0.022 0.000 1.158 224 A CA 2.095 54.146 52.037 0.023 0.000 0.661 224 A CB -0.264 18.749 19.000 0.022 0.000 0.801 224 A HN 0.571 nan 8.150 nan 0.000 0.452 225 N N 0.135 118.848 118.700 0.022 0.000 2.268 225 N HA 0.249 3.967 4.740 -1.703 0.000 0.204 225 N C 0.401 175.915 175.510 0.006 0.000 1.124 225 N CA 0.597 53.659 53.050 0.019 0.000 0.838 225 N CB 0.125 38.626 38.487 0.024 0.000 0.994 225 N HN 0.443 nan 8.380 nan 0.000 0.489 226 A N 0.950 123.774 122.820 0.007 0.000 2.520 226 A HA 0.154 3.452 4.320 -1.703 0.000 0.235 226 A C 0.778 178.316 177.584 -0.076 0.000 1.065 226 A CA -0.050 51.980 52.037 -0.010 0.000 0.764 226 A CB 0.200 19.209 19.000 0.016 0.000 1.002 226 A HN 0.261 nan 8.150 nan 0.000 0.502 227 L N 1.120 122.239 121.223 -0.173 0.000 2.473 227 L HA 0.356 3.674 4.340 -1.703 0.000 0.268 227 L C 1.042 177.802 176.870 -0.182 0.000 1.215 227 L CA 0.182 54.779 54.840 -0.405 0.000 0.823 227 L CB 0.327 41.967 42.059 -0.698 0.000 1.099 227 L HN 0.933 nan 8.230 nan 0.000 0.483 228 T N -1.103 113.411 114.554 -0.067 0.000 2.906 228 T HA 0.867 4.196 4.350 -1.703 0.000 0.295 228 T C -0.616 174.139 174.700 0.092 0.000 1.061 228 T CA -0.584 61.531 62.100 0.025 0.000 1.000 228 T CB 2.391 71.296 68.868 0.061 0.000 1.103 228 T HN 0.874 nan 8.240 nan 0.000 0.486 229 A N 1.147 123.934 122.820 -0.056 0.000 2.536 229 A HA 0.872 4.170 4.320 -1.703 0.000 0.293 229 A C -1.201 176.320 177.584 -0.103 0.000 1.119 229 A CA -1.062 50.939 52.037 -0.060 0.000 0.654 229 A CB 1.148 20.072 19.000 -0.126 0.000 1.291 229 A HN 0.881 nan 8.150 nan 0.000 0.439 230 K N -0.451 119.932 120.400 -0.028 0.000 2.385 230 K HA 0.658 3.957 4.320 -1.703 0.000 0.248 230 K C -0.541 176.096 176.600 0.063 0.000 0.955 230 K CA -0.688 55.603 56.287 0.007 0.000 0.816 230 K CB 1.840 34.363 32.500 0.039 0.000 1.250 230 K HN 0.996 nan 8.250 nan 0.000 0.434 231 V N 1.914 121.879 119.914 0.085 0.000 2.681 231 V HA 0.218 3.316 4.120 -1.703 0.000 0.306 231 V C 1.697 177.845 176.094 0.090 0.000 1.077 231 V CA 2.210 64.584 62.300 0.123 0.000 1.224 231 V CB 0.028 31.915 31.823 0.106 0.000 0.879 231 V HN 1.242 nan 8.190 nan 0.000 0.494 232 G N 3.488 112.335 108.800 0.078 0.000 2.217 232 G HA2 -0.239 2.699 3.960 -1.703 0.000 0.246 232 G HA3 -0.239 2.699 3.960 -1.703 0.000 0.246 232 G C 0.173 175.107 174.900 0.057 0.000 0.990 232 G CA 0.303 45.431 45.100 0.047 0.000 0.627 232 G HN 0.774 nan 8.290 nan 0.000 0.522 233 E N 1.015 121.272 120.200 0.095 0.000 2.266 233 E HA 0.566 3.894 4.350 -1.703 0.000 0.277 233 E C -0.338 176.313 176.600 0.085 0.000 1.018 233 E CA -0.231 56.231 56.400 0.103 0.000 0.840 233 E CB 0.677 30.456 29.700 0.132 0.000 1.082 233 E HN 0.101 nan 8.360 nan 0.000 0.395 234 T N 3.415 117.981 114.554 0.020 0.000 2.767 234 T HA 0.328 3.657 4.350 -1.703 0.000 0.288 234 T C -0.419 174.316 174.700 0.058 0.000 0.963 234 T CA -0.720 61.354 62.100 -0.044 0.000 1.019 234 T CB 0.820 69.565 68.868 -0.205 0.000 0.923 234 T HN 0.368 nan 8.240 nan 0.000 0.468 235 V N 2.462 122.434 119.914 0.095 0.000 2.547 235 V HA 0.775 3.873 4.120 -1.703 0.000 0.299 235 V C -0.436 175.703 176.094 0.076 0.000 1.040 235 V CA -1.252 61.132 62.300 0.141 0.000 0.913 235 V CB 1.388 33.392 31.823 0.302 0.000 0.992 235 V HN 0.691 nan 8.190 nan 0.000 0.449 236 L N 5.463 126.669 121.223 -0.028 0.000 2.275 236 L HA 0.615 3.934 4.340 -1.703 0.000 0.288 236 L C -0.648 176.184 176.870 -0.063 0.000 1.046 236 L CA -0.112 54.636 54.840 -0.153 0.000 0.805 236 L CB 0.905 42.566 42.059 -0.662 0.000 1.193 236 L HN 0.740 nan 8.230 nan 0.000 0.426 237 L N 7.102 128.335 121.223 0.016 0.000 2.295 237 L HA 0.473 3.792 4.340 -1.703 0.000 0.281 237 L C -0.462 176.471 176.870 0.105 0.000 1.018 237 L CA -0.367 54.496 54.840 0.038 0.000 0.841 237 L CB 1.120 43.162 42.059 -0.028 0.000 1.218 237 L HN 0.568 nan 8.230 nan 0.000 0.424 238 I N 2.532 123.136 120.570 0.057 0.000 2.342 238 I HA 0.192 3.340 4.170 -1.703 0.000 0.291 238 I C -0.261 175.915 176.117 0.097 0.000 1.010 238 I CA -0.197 61.144 61.300 0.069 0.000 1.308 238 I CB 0.814 38.812 38.000 -0.003 0.000 1.400 238 I HN 0.548 nan 8.210 nan 0.000 0.488 239 H N 4.710 123.815 119.070 0.060 0.000 2.646 239 H HA 0.411 3.951 4.556 -1.693 0.000 0.328 239 H C -0.581 174.717 175.328 -0.050 0.000 0.998 239 H CA -0.474 55.587 56.048 0.021 0.000 1.225 239 H CB 1.118 30.951 29.762 0.119 0.000 1.457 239 H HN 0.636 nan 8.280 nan 0.000 0.505 240 S N 4.541 120.187 115.700 -0.089 0.000 2.509 240 S HA 0.425 3.874 4.470 -1.703 0.000 0.297 240 S C -0.594 173.903 174.600 -0.172 0.000 1.118 240 S CA -0.975 57.155 58.200 -0.118 0.000 1.074 240 S CB 2.181 65.268 63.200 -0.187 0.000 1.038 240 S HN 0.636 nan 8.310 nan 0.000 0.498 241 Q N 1.035 120.743 119.800 -0.154 0.000 2.483 241 Q HA 0.473 3.791 4.340 -1.703 0.000 0.245 241 Q C -0.073 175.813 176.000 -0.189 0.000 0.902 241 Q CA -0.397 55.285 55.803 -0.203 0.000 0.767 241 Q CB 1.574 30.243 28.738 -0.115 0.000 1.341 241 Q HN 0.957 nan 8.270 nan 0.000 0.453 242 A N 3.052 125.725 122.820 -0.245 0.000 2.208 242 A HA 0.012 3.310 4.320 -1.703 0.000 0.209 242 A C 1.143 178.634 177.584 -0.155 0.000 1.161 242 A CA 1.248 53.164 52.037 -0.202 0.000 0.782 242 A CB 0.162 19.018 19.000 -0.241 0.000 0.816 242 A HN 0.611 nan 8.150 nan 0.000 0.477 243 N N -1.854 116.779 118.700 -0.111 0.000 2.149 243 N HA 0.160 3.878 4.740 -1.703 0.000 0.229 243 N C 0.067 175.571 175.510 -0.011 0.000 1.284 243 N CA 0.067 53.089 53.050 -0.047 0.000 0.864 243 N CB 0.597 39.089 38.487 0.007 0.000 1.169 243 N HN 0.322 nan 8.380 nan 0.000 0.478 244 R N 0.081 120.563 120.500 -0.030 0.000 2.643 244 R HA 0.283 3.601 4.340 -1.703 0.000 0.269 244 R C -1.613 174.646 176.300 -0.068 0.000 1.037 244 R CA -0.643 55.452 56.100 -0.008 0.000 0.894 244 R CB 0.953 31.279 30.300 0.044 0.000 1.238 244 R HN -0.012 nan 8.270 nan 0.000 0.459 245 D N 1.097 121.453 120.400 -0.074 0.000 2.399 245 D HA 0.160 3.779 4.640 -1.703 0.000 0.241 245 D C -0.170 176.028 176.300 -0.170 0.000 1.133 245 D CA 0.617 54.485 54.000 -0.220 0.000 0.890 245 D CB 1.580 42.316 40.800 -0.108 0.000 1.201 245 D HN 0.433 nan 8.370 nan 0.000 0.432 246 T N -0.547 113.826 114.554 -0.302 0.000 2.812 246 T HA 0.567 3.895 4.350 -1.703 0.000 0.294 246 T C -1.473 173.099 174.700 -0.215 0.000 1.159 246 T CA -0.988 61.005 62.100 -0.177 0.000 1.008 246 T CB 1.158 69.956 68.868 -0.117 0.000 1.289 246 T HN 0.516 nan 8.240 nan 0.000 0.514 247 R N 1.675 122.081 120.500 -0.157 0.000 2.629 247 R HA 0.401 3.719 4.340 -1.703 0.000 0.275 247 R C -3.192 172.882 176.300 -0.376 0.000 1.719 247 R CA -1.783 54.243 56.100 -0.124 0.000 1.472 247 R CB 0.708 31.054 30.300 0.077 0.000 1.237 247 R HN 0.314 nan 8.270 nan 0.000 0.589 248 P HA 0.032 nan 4.420 nan 0.000 0.268 248 P C -1.029 175.574 177.300 -1.162 0.000 1.205 248 P CA 0.217 62.685 63.100 -1.053 0.000 0.771 248 P CB 0.464 31.397 31.700 -1.278 0.000 0.858 249 H N 1.483 120.041 119.070 -0.854 0.000 2.974 249 H HA 0.589 4.120 4.556 -1.708 0.000 0.366 249 H C -1.810 173.417 175.328 -0.168 0.000 1.155 249 H CA -0.974 54.770 56.048 -0.507 0.000 1.186 249 H CB 0.955 30.611 29.762 -0.175 0.000 1.799 249 H HN 0.196 nan 8.280 nan 0.000 0.541 250 L N 6.226 127.306 121.223 -0.239 0.000 2.276 250 L HA 0.425 3.743 4.340 -1.703 0.000 0.286 250 L C -1.040 175.799 176.870 -0.052 0.000 1.024 250 L CA -0.335 54.547 54.840 0.070 0.000 0.826 250 L CB 0.461 42.552 42.059 0.053 0.000 1.211 250 L HN 0.609 nan 8.230 nan 0.000 0.422 251 I N 6.198 126.955 120.570 0.313 0.000 2.517 251 I HA 0.237 3.385 4.170 -1.703 0.000 0.285 251 I C 1.436 177.686 176.117 0.222 0.000 1.106 251 I CA 0.695 62.197 61.300 0.337 0.000 1.402 251 I CB 0.303 38.490 38.000 0.311 0.000 1.399 251 I HN 0.928 nan 8.210 nan 0.000 0.535 252 G N 4.239 113.116 108.800 0.128 0.000 2.179 252 G HA2 -0.179 2.759 3.960 -1.703 0.000 0.260 252 G HA3 -0.179 2.759 3.960 -1.703 0.000 0.260 252 G C 0.322 175.359 174.900 0.228 0.000 0.977 252 G CA -0.009 45.155 45.100 0.107 0.000 0.641 252 G HN 1.020 nan 8.290 nan 0.000 0.533 253 G N -1.662 107.153 108.800 0.026 0.000 3.222 253 G HA2 0.786 3.724 3.960 -1.703 0.000 0.263 253 G HA3 0.786 3.724 3.960 -1.703 0.000 0.263 253 G C -0.974 173.480 174.900 -0.743 0.000 1.312 253 G CA -0.302 44.619 45.100 -0.298 0.000 0.934 253 G HN 0.585 nan 8.290 nan 0.000 0.577 254 H N -2.520 116.112 119.070 -0.730 0.000 2.960 254 H HA 0.546 4.080 4.556 -1.704 0.000 0.323 254 H C 0.089 175.243 175.328 -0.289 0.000 1.326 254 H CA -0.076 55.787 56.048 -0.308 0.000 1.124 254 H CB 1.729 31.414 29.762 -0.128 0.000 1.853 254 H HN 0.788 nan 8.280 nan 0.000 0.536 255 G N 0.373 109.150 108.800 -0.037 0.000 2.457 255 G HA2 0.110 3.048 3.960 -1.703 0.000 0.316 255 G HA3 0.110 3.048 3.960 -1.703 0.000 0.316 255 G C -0.135 174.603 174.900 -0.270 0.000 1.030 255 G CA -0.333 44.508 45.100 -0.432 0.000 1.073 255 G HN 0.579 nan 8.290 nan 0.000 0.430 256 D N 2.063 122.364 120.400 -0.164 0.000 2.097 256 D HA -0.046 3.572 4.640 -1.703 0.000 0.195 256 D C -0.008 175.817 176.300 -0.792 0.000 0.989 256 D CA 1.210 54.978 54.000 -0.387 0.000 0.827 256 D CB 0.220 40.861 40.800 -0.266 0.000 0.966 256 D HN 0.582 nan 8.370 nan 0.000 0.456 257 W N -0.251 120.902 121.300 -0.244 0.000 2.830 257 W HA 0.493 4.129 4.660 -1.707 0.000 0.335 257 W C -1.208 175.000 176.519 -0.518 0.000 1.043 257 W CA -0.734 56.365 57.345 -0.410 0.000 1.239 257 W CB 1.673 30.894 29.460 -0.399 0.000 1.378 257 W HN -0.458 nan 8.180 nan 0.000 0.456 258 V N 2.779 122.455 119.914 -0.397 0.000 2.638 258 V HA 0.405 3.503 4.120 -1.703 0.000 0.306 258 V C -0.881 175.019 176.094 -0.323 0.000 1.052 258 V CA -0.954 61.116 62.300 -0.383 0.000 0.885 258 V CB 1.939 33.409 31.823 -0.589 0.000 0.999 258 V HN 0.554 nan 8.190 nan 0.000 0.424 259 W N 4.130 125.422 121.300 -0.015 0.000 2.351 259 W HA 0.305 3.940 4.660 -1.709 0.000 0.320 259 W C 1.204 177.717 176.519 -0.010 0.000 0.947 259 W CA -0.381 56.979 57.345 0.024 0.000 1.565 259 W CB 1.039 30.549 29.460 0.083 0.000 1.409 259 W HN 0.972 nan 8.180 nan 0.000 0.399 260 E N -0.229 120.069 120.200 0.164 0.000 2.150 260 E HA -0.182 3.146 4.350 -1.703 0.000 0.193 260 E C 1.620 178.304 176.600 0.139 0.000 0.985 260 E CA 1.884 58.399 56.400 0.192 0.000 0.814 260 E CB -0.220 29.636 29.700 0.260 0.000 0.752 260 E HN 0.179 nan 8.360 nan 0.000 0.466 261 T N -2.902 111.717 114.554 0.109 0.000 3.088 261 T HA 0.259 3.587 4.350 -1.703 0.000 0.259 261 T C 1.544 176.205 174.700 -0.065 0.000 1.122 261 T CA 0.279 62.399 62.100 0.034 0.000 1.095 261 T CB 0.188 69.081 68.868 0.042 0.000 0.930 261 T HN 0.484 nan 8.240 nan 0.000 0.508 262 G N 1.579 110.355 108.800 -0.040 0.000 2.149 262 G HA2 -0.185 2.754 3.960 -1.703 0.000 0.235 262 G HA3 -0.185 2.754 3.960 -1.703 0.000 0.235 262 G C -0.241 174.296 174.900 -0.606 0.000 1.018 262 G CA -0.263 44.684 45.100 -0.254 0.000 0.728 262 G HN 0.526 nan 8.290 nan 0.000 0.508 263 K N 0.109 120.279 120.400 -0.383 0.000 2.507 263 K HA 0.497 3.795 4.320 -1.703 0.000 0.253 263 K C 0.460 176.935 176.600 -0.209 0.000 0.969 263 K CA -1.201 54.834 56.287 -0.420 0.000 0.908 263 K CB 0.642 33.019 32.500 -0.205 0.000 1.127 263 K HN -0.010 nan 8.250 nan 0.000 0.437 264 F N 0.848 120.630 119.950 -0.280 0.000 2.546 264 F HA -0.073 3.434 4.527 -1.700 0.000 0.298 264 F C 1.934 177.712 175.800 -0.036 0.000 1.120 264 F CA 0.459 58.214 58.000 -0.408 0.000 1.456 264 F CB -0.652 38.055 39.000 -0.488 0.000 1.088 264 F HN 0.596 nan 8.300 nan 0.000 0.572 265 A N -0.814 122.110 122.820 0.174 0.000 2.206 265 A HA -0.012 3.286 4.320 -1.703 0.000 0.211 265 A C 1.041 178.734 177.584 0.181 0.000 1.158 265 A CA 0.230 52.361 52.037 0.158 0.000 0.761 265 A CB -0.578 18.487 19.000 0.109 0.000 0.801 265 A HN 0.155 nan 8.150 nan 0.000 0.473 266 N N 1.199 120.045 118.700 0.244 0.000 2.509 266 N HA 0.331 4.050 4.740 -1.703 0.000 0.287 266 N C -3.011 172.681 175.510 0.304 0.000 1.121 266 N CA -1.453 51.736 53.050 0.233 0.000 0.977 266 N CB 0.764 39.377 38.487 0.210 0.000 1.167 266 N HN 0.080 nan 8.380 nan 0.000 0.476 267 P HA 0.153 nan 4.420 nan 0.000 0.268 267 P C -2.462 174.785 177.300 -0.089 0.000 1.204 267 P CA -0.798 62.342 63.100 0.066 0.000 0.768 267 P CB -0.170 31.548 31.700 0.030 0.000 0.842 268 P HA 0.159 nan 4.420 nan 0.000 0.274 268 P C -0.351 176.828 177.300 -0.201 0.000 1.237 268 P CA -0.109 62.555 63.100 -0.726 0.000 0.793 268 P CB 0.895 31.764 31.700 -1.385 0.000 0.977 269 Q N 0.749 120.433 119.800 -0.193 0.000 2.227 269 Q HA 0.347 3.665 4.340 -1.703 0.000 0.245 269 Q C 0.370 176.261 176.000 -0.181 0.000 0.926 269 Q CA -0.556 55.184 55.803 -0.105 0.000 0.895 269 Q CB 1.491 30.173 28.738 -0.092 0.000 1.230 269 Q HN 0.482 nan 8.270 nan 0.000 0.450 270 R N 0.290 120.628 120.500 -0.269 0.000 2.832 270 R HA 0.411 3.729 4.340 -1.703 0.000 0.271 270 R C -0.761 175.320 176.300 -0.364 0.000 0.996 270 R CA -0.653 55.112 56.100 -0.558 0.000 0.977 270 R CB 1.090 30.808 30.300 -0.970 0.000 1.168 270 R HN 0.518 nan 8.270 nan 0.000 0.482 271 D N 0.186 120.354 120.400 -0.386 0.000 3.041 271 D HA -0.145 3.473 4.640 -1.703 0.000 0.220 271 D C -0.292 175.975 176.300 -0.055 0.000 1.157 271 D CA 0.869 54.719 54.000 -0.249 0.000 0.876 271 D CB -1.042 39.609 40.800 -0.249 0.000 1.107 271 D HN 0.477 nan 8.370 nan 0.000 0.422 272 L N 1.159 122.360 121.223 -0.037 0.000 2.490 272 L HA 0.015 3.333 4.340 -1.703 0.000 0.274 272 L C 2.250 179.271 176.870 0.251 0.000 1.201 272 L CA 0.428 55.333 54.840 0.108 0.000 0.869 272 L CB 0.447 42.577 42.059 0.119 0.000 1.123 272 L HN 0.145 nan 8.230 nan 0.000 0.484 273 E N 0.911 121.241 120.200 0.217 0.000 2.086 273 E HA 0.001 3.330 4.350 -1.703 0.000 0.190 273 E C -0.145 176.546 176.600 0.151 0.000 0.975 273 E CA 0.554 57.025 56.400 0.118 0.000 0.813 273 E CB 0.303 30.064 29.700 0.103 0.000 0.768 273 E HN 0.602 nan 8.360 nan 0.000 0.457 274 T N 0.732 115.421 114.554 0.225 0.000 2.993 274 T HA 0.421 3.750 4.350 -1.703 0.000 0.312 274 T C -1.548 173.319 174.700 0.279 0.000 1.115 274 T CA -0.874 61.286 62.100 0.101 0.000 1.027 274 T CB 1.058 69.925 68.868 -0.001 0.000 1.116 274 T HN 0.387 nan 8.240 nan 0.000 0.464 275 W N 1.753 123.089 121.300 0.060 0.000 2.869 275 W HA 0.887 4.517 4.660 -1.717 0.000 0.345 275 W C -1.487 175.131 176.519 0.164 0.000 1.191 275 W CA -1.396 56.002 57.345 0.088 0.000 1.104 275 W CB 0.707 30.207 29.460 0.065 0.000 1.471 275 W HN 0.488 nan 8.180 nan 0.000 0.612 276 F N 2.675 122.743 119.950 0.197 0.000 2.539 276 F HA 0.490 5.025 4.527 0.013 0.000 0.328 276 F C -1.056 174.792 175.800 0.080 0.000 1.148 276 F CA -1.879 56.156 58.000 0.058 0.000 0.940 276 F CB 0.836 39.867 39.000 0.051 0.000 1.194 276 F HN 0.124 nan 8.300 nan 0.000 0.438 277 I N 6.128 126.447 120.570 -0.418 0.000 2.312 277 I HA 0.348 3.497 4.170 -1.703 0.000 0.290 277 I C 0.235 175.950 176.117 -0.669 0.000 1.008 277 I CA -0.603 60.482 61.300 -0.359 0.000 1.226 277 I CB 1.126 39.002 38.000 -0.207 0.000 1.371 277 I HN 0.529 nan 8.210 nan 0.000 0.468 278 R N 3.467 123.692 120.500 -0.458 0.000 2.491 278 R HA 0.316 3.635 4.340 -1.703 0.000 0.283 278 R C 0.821 177.001 176.300 -0.201 0.000 1.072 278 R CA -0.206 55.690 56.100 -0.340 0.000 1.048 278 R CB 0.361 30.611 30.300 -0.084 0.000 0.983 278 R HN 0.830 nan 8.270 nan 0.000 0.450 279 G N 0.765 109.471 108.800 -0.157 0.000 2.265 279 G HA2 0.284 3.223 3.960 -1.703 0.000 0.240 279 G HA3 0.284 3.223 3.960 -1.703 0.000 0.240 279 G C 0.856 175.738 174.900 -0.031 0.000 1.270 279 G CA 0.267 45.317 45.100 -0.083 0.000 0.901 279 G HN 0.833 nan 8.290 nan 0.000 0.507 280 G N 0.322 109.108 108.800 -0.022 0.000 2.132 280 G HA2 0.123 3.061 3.960 -1.703 0.000 0.228 280 G HA3 0.123 3.061 3.960 -1.703 0.000 0.228 280 G C 0.347 175.325 174.900 0.129 0.000 1.000 280 G CA 0.742 45.894 45.100 0.085 0.000 0.693 280 G HN 2.231 nan 8.290 nan 0.000 0.515 281 S N -1.723 113.983 115.700 0.011 0.000 2.596 281 S HA 0.958 4.406 4.470 -1.703 0.000 0.270 281 S C -0.459 174.106 174.600 -0.058 0.000 1.155 281 S CA 0.213 58.415 58.200 0.003 0.000 0.827 281 S CB 2.055 65.244 63.200 -0.018 0.000 1.130 281 S HN 1.997 nan 8.310 nan 0.000 0.467 282 A N 0.279 123.053 122.820 -0.078 0.000 2.355 282 A HA 0.951 4.249 4.320 -1.703 0.000 0.317 282 A C 0.216 177.755 177.584 -0.075 0.000 1.094 282 A CA -0.380 51.615 52.037 -0.070 0.000 0.764 282 A CB 1.153 20.102 19.000 -0.085 0.000 1.230 282 A HN 1.613 nan 8.150 nan 0.000 0.448 283 G N -0.486 108.330 108.800 0.026 0.000 2.685 283 G HA2 0.840 3.778 3.960 -1.703 0.000 0.298 283 G HA3 0.840 3.778 3.960 -1.703 0.000 0.298 283 G C -0.670 174.317 174.900 0.144 0.000 1.277 283 G CA -0.180 44.970 45.100 0.083 0.000 0.986 283 G HN 1.811 nan 8.290 nan 0.000 0.487 284 A N -1.106 121.835 122.820 0.202 0.000 2.488 284 A HA 0.893 4.191 4.320 -1.703 0.000 0.298 284 A C -0.510 177.227 177.584 0.255 0.000 1.044 284 A CA 0.015 52.196 52.037 0.240 0.000 0.693 284 A CB 1.547 20.706 19.000 0.264 0.000 1.272 284 A HN 2.113 nan 8.150 nan 0.000 0.402 285 A N 1.964 124.863 122.820 0.131 0.000 2.393 285 A HA 0.778 4.077 4.320 -1.703 0.000 0.306 285 A C -0.990 176.630 177.584 0.059 0.000 1.050 285 A CA -0.429 51.569 52.037 -0.066 0.000 0.724 285 A CB 0.912 19.628 19.000 -0.472 0.000 1.248 285 A HN 0.865 nan 8.150 nan 0.000 0.424 286 L N 1.822 123.106 121.223 0.100 0.000 2.322 286 L HA 0.586 3.905 4.340 -1.703 0.000 0.279 286 L C -0.905 176.016 176.870 0.085 0.000 1.036 286 L CA -0.644 54.272 54.840 0.126 0.000 0.807 286 L CB 1.437 43.638 42.059 0.236 0.000 1.226 286 L HN 0.773 nan 8.230 nan 0.000 0.433 287 Y N 0.997 121.220 120.300 -0.130 0.000 2.433 287 Y HA 0.374 3.904 4.550 -1.700 0.000 0.337 287 Y C -0.669 175.047 175.900 -0.307 0.000 1.026 287 Y CA -0.885 57.058 58.100 -0.261 0.000 1.037 287 Y CB 2.103 40.325 38.460 -0.396 0.000 1.245 287 Y HN 0.462 nan 8.280 nan 0.000 0.443 288 T N 7.327 121.375 114.554 -0.842 0.000 2.733 288 T HA 0.364 3.693 4.350 -1.703 0.000 0.294 288 T C -0.608 173.472 174.700 -1.032 0.000 0.956 288 T CA -0.204 61.496 62.100 -0.667 0.000 0.987 288 T CB -0.371 68.288 68.868 -0.349 0.000 0.920 288 T HN 0.347 nan 8.240 nan 0.000 0.470 289 F N 2.714 122.363 119.950 -0.501 0.000 2.529 289 F HA 0.211 3.717 4.527 -1.702 0.000 0.365 289 F C 1.740 177.443 175.800 -0.163 0.000 1.102 289 F CA 0.113 57.929 58.000 -0.306 0.000 1.271 289 F CB 0.775 39.714 39.000 -0.100 0.000 1.120 289 F HN 0.483 nan 8.300 nan 0.000 0.579 290 K N 1.103 121.569 120.400 0.111 0.000 2.464 290 K HA 0.156 3.454 4.320 -1.703 0.000 0.206 290 K C -0.076 176.578 176.600 0.090 0.000 1.186 290 K CA 0.064 56.386 56.287 0.059 0.000 0.990 290 K CB 0.763 33.258 32.500 -0.008 0.000 1.003 290 K HN 0.517 nan 8.250 nan 0.000 0.562 291 Q N 1.214 121.162 119.800 0.247 0.000 2.394 291 Q HA 0.385 3.703 4.340 -1.703 0.000 0.273 291 Q C -2.642 173.610 176.000 0.421 0.000 1.089 291 Q CA -2.088 53.839 55.803 0.207 0.000 0.812 291 Q CB 2.360 31.155 28.738 0.095 0.000 1.353 291 Q HN -0.024 nan 8.270 nan 0.000 0.438 292 P HA 0.549 nan 4.420 nan 0.000 0.279 292 P C -0.102 177.417 177.300 0.366 0.000 1.276 292 P CA 0.157 63.460 63.100 0.339 0.000 0.801 292 P CB 1.102 32.961 31.700 0.265 0.000 1.127 293 G N -1.625 107.330 108.800 0.259 0.000 2.371 293 G HA2 0.050 2.988 3.960 -1.703 0.000 0.663 293 G HA3 0.050 2.988 3.960 -1.703 0.000 0.663 293 G C -1.596 173.412 174.900 0.179 0.000 1.311 293 G CA -0.682 44.514 45.100 0.160 0.000 0.985 293 G HN 0.410 nan 8.290 nan 0.000 0.566 294 V N 1.104 121.074 119.914 0.094 0.000 2.383 294 V HA 0.572 3.670 4.120 -1.703 0.000 0.275 294 V C -0.345 175.824 176.094 0.125 0.000 1.036 294 V CA -0.437 61.950 62.300 0.145 0.000 0.889 294 V CB 0.647 32.527 31.823 0.094 0.000 0.985 294 V HN 0.578 nan 8.190 nan 0.000 0.459 295 Y N 2.395 122.780 120.300 0.142 0.000 2.419 295 Y HA 0.714 4.241 4.550 -1.705 0.000 0.328 295 Y C 0.540 176.553 175.900 0.187 0.000 1.162 295 Y CA -0.656 57.564 58.100 0.200 0.000 1.174 295 Y CB 1.582 40.215 38.460 0.288 0.000 1.228 295 Y HN 0.677 nan 8.280 nan 0.000 0.473 296 A N 2.085 125.109 122.820 0.340 0.000 2.317 296 A HA 0.566 3.864 4.320 -1.703 0.000 0.327 296 A C -2.030 175.769 177.584 0.358 0.000 1.178 296 A CA -0.536 51.669 52.037 0.279 0.000 0.817 296 A CB 0.298 19.416 19.000 0.196 0.000 1.189 296 A HN 0.673 nan 8.150 nan 0.000 0.489 297 Y N 3.698 124.119 120.300 0.202 0.000 2.326 297 Y HA 0.584 4.114 4.550 -1.700 0.000 0.331 297 Y C -1.130 174.934 175.900 0.274 0.000 0.962 297 Y CA -1.313 56.917 58.100 0.217 0.000 1.167 297 Y CB 1.133 39.721 38.460 0.214 0.000 1.148 297 Y HN 0.764 nan 8.280 nan 0.000 0.463 298 L N 2.773 123.852 121.223 -0.240 0.000 2.491 298 L HA 0.580 3.899 4.340 -1.703 0.000 0.254 298 L C -1.078 175.641 176.870 -0.251 0.000 1.048 298 L CA -1.348 53.370 54.840 -0.203 0.000 0.855 298 L CB 1.048 42.901 42.059 -0.343 0.000 1.466 298 L HN 0.552 nan 8.230 nan 0.000 0.409 299 N N 0.391 118.989 118.700 -0.169 0.000 2.431 299 N HA 0.028 3.746 4.740 -1.703 0.000 0.265 299 N C 0.131 175.535 175.510 -0.178 0.000 1.184 299 N CA 0.274 53.228 53.050 -0.160 0.000 0.943 299 N CB 0.145 38.576 38.487 -0.093 0.000 1.080 299 N HN 0.785 nan 8.380 nan 0.000 0.477 300 H N 3.185 122.134 119.070 -0.201 0.000 2.592 300 H HA 0.048 3.580 4.556 -1.706 0.000 0.291 300 H C -0.298 174.964 175.328 -0.109 0.000 1.052 300 H CA -0.008 55.933 56.048 -0.179 0.000 1.175 300 H CB -0.061 29.566 29.762 -0.226 0.000 1.378 300 H HN 0.522 nan 8.280 nan 0.000 0.576 301 N N 1.565 120.256 118.700 -0.014 0.000 2.415 301 N HA -0.022 3.696 4.740 -1.703 0.000 0.250 301 N C 1.139 176.593 175.510 -0.093 0.000 1.127 301 N CA -0.133 52.903 53.050 -0.023 0.000 0.945 301 N CB 0.387 38.869 38.487 -0.009 0.000 1.196 301 N HN 0.375 nan 8.380 nan 0.000 0.499 302 L N 3.768 124.930 121.223 -0.101 0.000 2.275 302 L HA -0.110 3.208 4.340 -1.703 0.000 0.215 302 L C 1.908 178.803 176.870 0.042 0.000 1.119 302 L CA 0.736 55.544 54.840 -0.054 0.000 0.790 302 L CB -0.120 41.922 42.059 -0.029 0.000 0.919 302 L HN 0.574 nan 8.230 nan 0.000 0.443 303 I N -0.226 120.343 120.570 -0.002 0.000 2.163 303 I HA -0.255 2.894 4.170 -1.703 0.000 0.240 303 I C 2.403 178.494 176.117 -0.043 0.000 1.081 303 I CA 1.335 62.632 61.300 -0.005 0.000 1.353 303 I CB -0.366 37.625 38.000 -0.015 0.000 1.054 303 I HN 0.235 nan 8.210 nan 0.000 0.407 304 E N 1.085 121.242 120.200 -0.070 0.000 2.118 304 E HA -0.233 3.095 4.350 -1.703 0.000 0.195 304 E C 2.263 178.754 176.600 -0.181 0.000 0.992 304 E CA 1.365 57.703 56.400 -0.104 0.000 0.804 304 E CB -0.172 29.477 29.700 -0.084 0.000 0.741 304 E HN 0.563 nan 8.360 nan 0.000 0.458 305 A N 0.748 123.423 122.820 -0.243 0.000 1.831 305 A HA -0.082 3.216 4.320 -1.703 0.000 0.213 305 A C 1.830 179.150 177.584 -0.440 0.000 1.223 305 A CA 0.959 52.721 52.037 -0.458 0.000 0.604 305 A CB -0.686 17.919 19.000 -0.657 0.000 0.878 305 A HN 0.141 nan 8.150 nan 0.000 0.450 306 F N 0.053 119.906 119.950 -0.163 0.000 2.234 306 F HA 0.030 3.536 4.527 -1.703 0.000 0.296 306 F C 2.550 178.285 175.800 -0.108 0.000 1.089 306 F CA 1.216 59.139 58.000 -0.130 0.000 1.343 306 F CB -0.003 38.926 39.000 -0.119 0.000 1.040 306 F HN 0.173 nan 8.300 nan 0.000 0.498 307 E N -0.007 120.226 120.200 0.055 0.000 2.102 307 E HA 0.061 3.390 4.350 -1.703 0.000 0.190 307 E C 2.245 178.810 176.600 -0.058 0.000 0.971 307 E CA 0.859 57.258 56.400 -0.002 0.000 0.821 307 E CB -0.231 29.461 29.700 -0.012 0.000 0.777 307 E HN 0.358 nan 8.360 nan 0.000 0.460 308 L N -1.035 120.135 121.223 -0.089 0.000 2.554 308 L HA 0.253 3.572 4.340 -1.703 0.000 0.225 308 L C 1.349 178.153 176.870 -0.111 0.000 1.104 308 L CA 0.615 55.386 54.840 -0.116 0.000 0.866 308 L CB 0.373 42.366 42.059 -0.111 0.000 1.047 308 L HN 0.269 nan 8.230 nan 0.000 0.468 309 G N 0.003 108.709 108.800 -0.158 0.000 2.205 309 G HA2 -0.170 2.768 3.960 -1.703 0.000 0.180 309 G HA3 -0.170 2.768 3.960 -1.703 0.000 0.180 309 G C 0.404 175.071 174.900 -0.389 0.000 1.004 309 G CA -0.149 44.833 45.100 -0.197 0.000 0.670 309 G HN 0.296 nan 8.290 nan 0.000 0.496 310 A N 0.269 122.793 122.820 -0.493 0.000 3.056 310 A HA 0.902 4.200 4.320 -1.703 0.000 0.274 310 A C 0.624 177.476 177.584 -1.221 0.000 1.661 310 A CA 1.144 52.656 52.037 -0.875 0.000 1.363 310 A CB -0.657 18.074 19.000 -0.448 0.000 1.139 310 A HN 2.107 nan 8.150 nan 0.000 0.598 311 A N 0.228 122.286 122.820 -1.270 0.000 2.566 311 A HA 0.814 4.112 4.320 -1.703 0.000 0.297 311 A C -0.063 177.332 177.584 -0.315 0.000 1.059 311 A CA 0.083 51.680 52.037 -0.733 0.000 0.691 311 A CB 0.848 19.465 19.000 -0.638 0.000 1.282 311 A HN 1.540 nan 8.150 nan 0.000 0.401 312 G N -0.284 108.593 108.800 0.128 0.000 3.086 312 G HA2 0.683 3.621 3.960 -1.703 0.000 0.282 312 G HA3 0.683 3.621 3.960 -1.703 0.000 0.282 312 G C -1.287 173.743 174.900 0.217 0.000 1.343 312 G CA -0.495 44.748 45.100 0.237 0.000 0.895 312 G HN 0.778 nan 8.290 nan 0.000 0.557 313 Q N -1.000 118.910 119.800 0.184 0.000 2.421 313 Q HA 0.583 3.901 4.340 -1.703 0.000 0.280 313 Q C -1.340 174.732 176.000 0.119 0.000 1.085 313 Q CA -0.605 55.297 55.803 0.166 0.000 0.807 313 Q CB 3.173 31.981 28.738 0.116 0.000 1.405 313 Q HN 0.439 nan 8.270 nan 0.000 0.419 314 I N 1.499 122.161 120.570 0.153 0.000 2.447 314 I HA 0.364 3.512 4.170 -1.703 0.000 0.287 314 I C -0.642 175.523 176.117 0.080 0.000 1.023 314 I CA -0.702 60.630 61.300 0.053 0.000 1.083 314 I CB 1.788 39.812 38.000 0.038 0.000 1.245 314 I HN 0.303 nan 8.210 nan 0.000 0.434 315 K N 6.402 126.810 120.400 0.014 0.000 2.262 315 K HA 0.591 3.889 4.320 -1.703 0.000 0.282 315 K C -1.338 175.236 176.600 -0.043 0.000 1.066 315 K CA -0.374 55.932 56.287 0.032 0.000 0.901 315 K CB 1.219 33.737 32.500 0.030 0.000 1.089 315 K HN 0.444 nan 8.250 nan 0.000 0.476 316 V N 4.395 124.299 119.914 -0.016 0.000 2.448 316 V HA 0.263 3.361 4.120 -1.703 0.000 0.295 316 V C -0.257 175.848 176.094 0.019 0.000 1.025 316 V CA -0.957 61.273 62.300 -0.117 0.000 0.859 316 V CB 1.516 33.178 31.823 -0.269 0.000 0.988 316 V HN 0.770 nan 8.190 nan 0.000 0.431 317 E N 2.306 122.510 120.200 0.007 0.000 2.283 317 E HA 0.797 4.125 4.350 -1.703 0.000 0.271 317 E C 0.467 177.110 176.600 0.072 0.000 1.031 317 E CA 0.512 56.942 56.400 0.050 0.000 0.868 317 E CB 2.020 31.742 29.700 0.038 0.000 1.094 317 E HN 1.033 nan 8.360 nan 0.000 0.401 318 G N -0.462 108.392 108.800 0.091 0.000 2.325 318 G HA2 0.291 3.229 3.960 -1.703 0.000 0.285 318 G HA3 0.291 3.229 3.960 -1.703 0.000 0.285 318 G C -1.119 173.859 174.900 0.130 0.000 1.303 318 G CA -0.293 44.867 45.100 0.099 0.000 0.970 318 G HN 0.554 nan 8.290 nan 0.000 0.490 319 K N -0.261 120.214 120.400 0.125 0.000 2.213 319 K HA 0.594 3.892 4.320 -1.703 0.000 0.270 319 K C 0.139 176.852 176.600 0.188 0.000 1.002 319 K CA -0.222 56.154 56.287 0.148 0.000 0.868 319 K CB 1.116 33.677 32.500 0.101 0.000 1.093 319 K HN 1.253 nan 8.250 nan 0.000 0.454 320 W N 3.535 124.871 121.300 0.060 0.000 2.209 320 W HA 0.072 3.709 4.660 -1.704 0.000 0.344 320 W C -0.451 176.103 176.519 0.059 0.000 1.285 320 W CA 0.521 57.904 57.345 0.064 0.000 1.267 320 W CB 0.653 30.143 29.460 0.050 0.000 1.167 320 W HN 0.716 nan 8.180 nan 0.000 0.574 321 N N 4.163 122.398 118.700 -0.775 0.000 2.569 321 N HA 0.041 3.759 4.740 -1.703 0.000 0.254 321 N C 0.151 175.332 175.510 -0.549 0.000 1.004 321 N CA -0.219 52.542 53.050 -0.481 0.000 0.904 321 N CB 0.621 38.896 38.487 -0.353 0.000 1.165 321 N HN 0.317 nan 8.380 nan 0.000 0.513 322 D N 1.546 121.857 120.400 -0.148 0.000 2.264 322 D HA -0.134 3.484 4.640 -1.703 0.000 0.208 322 D C 0.934 177.236 176.300 0.004 0.000 0.966 322 D CA 0.806 54.838 54.000 0.054 0.000 0.864 322 D CB 0.362 41.259 40.800 0.163 0.000 0.933 322 D HN 0.667 nan 8.370 nan 0.000 0.499 323 D N 0.096 120.468 120.400 -0.047 0.000 2.117 323 D HA -0.072 3.546 4.640 -1.703 0.000 0.198 323 D C 2.181 178.452 176.300 -0.049 0.000 0.982 323 D CA 0.663 54.643 54.000 -0.032 0.000 0.828 323 D CB 0.021 40.801 40.800 -0.035 0.000 0.967 323 D HN 0.109 nan 8.370 nan 0.000 0.464 324 L N -1.018 120.136 121.223 -0.114 0.000 2.072 324 L HA 0.085 3.403 4.340 -1.703 0.000 0.205 324 L C 1.112 177.944 176.870 -0.063 0.000 1.079 324 L CA 0.498 55.275 54.840 -0.105 0.000 0.752 324 L CB -0.082 41.879 42.059 -0.162 0.000 0.906 324 L HN 0.191 nan 8.230 nan 0.000 0.436 325 M N -0.634 118.916 119.600 -0.083 0.000 2.325 325 M HA 0.321 3.779 4.480 -1.703 0.000 0.285 325 M C -1.738 174.758 176.300 0.326 0.000 1.119 325 M CA -0.505 54.865 55.300 0.117 0.000 0.959 325 M CB 2.232 34.952 32.600 0.199 0.000 1.737 325 M HN -0.228 nan 8.290 nan 0.000 0.486 326 K N 2.993 123.560 120.400 0.277 0.000 2.535 326 K HA 0.290 3.588 4.320 -1.703 0.000 0.250 326 K C -1.355 175.347 176.600 0.170 0.000 0.948 326 K CA -0.504 55.949 56.287 0.277 0.000 0.796 326 K CB 2.371 34.984 32.500 0.188 0.000 1.216 326 K HN 0.829 nan 8.250 nan 0.000 0.432 327 Q N 5.738 125.613 119.800 0.124 0.000 2.301 327 Q HA 0.043 3.361 4.340 -1.703 0.000 0.262 327 Q C 0.775 176.805 176.000 0.049 0.000 1.168 327 Q CA -0.156 55.681 55.803 0.056 0.000 0.908 327 Q CB 0.421 29.158 28.738 -0.001 0.000 1.348 327 Q HN 0.607 nan 8.270 nan 0.000 0.441 328 I N 2.431 123.031 120.570 0.049 0.000 2.286 328 I HA -0.081 3.068 4.170 -1.703 0.000 0.245 328 I C 0.551 176.684 176.117 0.025 0.000 1.104 328 I CA 1.421 62.745 61.300 0.040 0.000 1.397 328 I CB -0.297 37.727 38.000 0.039 0.000 1.072 328 I HN 0.507 nan 8.210 nan 0.000 0.417 329 K N 1.042 121.454 120.400 0.019 0.000 2.578 329 K HA 0.514 3.812 4.320 -1.703 0.000 0.250 329 K C -0.685 175.917 176.600 0.004 0.000 0.955 329 K CA -0.334 55.959 56.287 0.010 0.000 0.825 329 K CB 2.736 35.242 32.500 0.010 0.000 1.151 329 K HN -0.022 nan 8.250 nan 0.000 0.432 330 A N 3.990 126.808 122.820 -0.003 0.000 2.448 330 A HA 0.326 3.624 4.320 -1.703 0.000 0.239 330 A C -2.007 175.572 177.584 -0.009 0.000 1.080 330 A CA -0.682 51.349 52.037 -0.011 0.000 0.779 330 A CB -0.669 18.320 19.000 -0.018 0.000 1.026 330 A HN 0.376 nan 8.150 nan 0.000 0.499 331 P HA 0.352 nan 4.420 nan 0.000 0.261 331 P C -0.394 176.900 177.300 -0.010 0.000 1.173 331 P CA 1.096 64.189 63.100 -0.011 0.000 0.760 331 P CB 0.481 32.172 31.700 -0.015 0.000 0.783 332 A N 3.882 126.697 122.820 -0.008 0.000 2.597 332 A HA 0.630 3.928 4.320 -1.703 0.000 0.292 332 A C -2.765 174.816 177.584 -0.006 0.000 1.057 332 A CA -1.110 50.923 52.037 -0.007 0.000 0.674 332 A CB -0.364 18.632 19.000 -0.005 0.000 1.278 332 A HN 0.361 nan 8.150 nan 0.000 0.416 333 P HA 0.387 nan 4.420 nan 0.000 0.268 333 P C -0.582 176.716 177.300 -0.004 0.000 1.208 333 P CA 0.030 63.127 63.100 -0.005 0.000 0.777 333 P CB 0.173 31.870 31.700 -0.005 0.000 0.875 334 I N 2.969 123.536 120.570 -0.004 0.000 2.496 334 I HA 0.110 3.259 4.170 -1.703 0.000 0.285 334 I C -1.066 175.050 176.117 -0.002 0.000 1.080 334 I CA -1.553 59.745 61.300 -0.003 0.000 1.404 334 I CB -0.281 37.717 38.000 -0.003 0.000 1.403 334 I HN 0.414 nan 8.210 nan 0.000 0.539 335 P HA 0.000 nan 4.420 nan 0.000 0.216 335 P CA 0.000 63.099 63.100 -0.001 0.000 0.800 335 P CB 0.000 31.700 31.700 0.000 0.000 0.726