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 3hlt_1_A DATA FIRST_RESID 5 DATA SEQUENCE RALKAVLVDL SGTLHIEDAA VPGAQEALKR LRGASVIIRF VTNTTKESKQ DATA SEQUENCE DLLERLRKLE FDISEDEIFT SLTAARSLLE RKQVRPMLLV DDRALPDFKG DATA SEQUENCE IQTSDPNAVV MGLAPEHFHY QILNQAFRLL LDGAPLIAIH KARYYKRKDG DATA SEQUENCE LALGPGPFVT ALEYATDTKA TVVGKPEKTF FLEALRGTGC EPEEAVMIGD DATA SEQUENCE DCRDDVGGAQ DVGMLGILVK TGKYRASDEE KINPPPYLTC ESFPHAVDHI DATA SEQUENCE LQHLLA 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 5 R HA 0.000 nan 4.340 nan 0.000 0.208 5 R C 0.000 176.288 176.300 -0.020 0.000 0.893 5 R CA 0.000 56.087 56.100 -0.021 0.000 0.921 5 R CB 0.000 30.282 30.300 -0.030 0.000 0.687 6 A N 0.854 123.660 122.820 -0.024 0.000 2.574 6 A HA 0.624 5.161 4.320 0.362 0.000 0.297 6 A C -1.965 175.602 177.584 -0.029 0.000 1.062 6 A CA -0.612 51.412 52.037 -0.022 0.000 0.686 6 A CB 1.716 20.706 19.000 -0.017 0.000 1.285 6 A HN 0.460 nan 8.150 nan 0.000 0.403 7 L N 1.495 122.701 121.223 -0.027 0.000 2.278 7 L HA 0.681 5.238 4.340 0.362 0.000 0.287 7 L C 0.817 177.671 176.870 -0.026 0.000 1.072 7 L CA 1.183 56.004 54.840 -0.032 0.000 0.819 7 L CB 0.732 42.774 42.059 -0.028 0.000 1.176 7 L HN 1.005 nan 8.230 nan 0.000 0.435 8 K N 3.836 124.218 120.400 -0.030 0.000 2.464 8 K HA 0.815 5.352 4.320 0.362 0.000 0.206 8 K C 0.303 176.884 176.600 -0.031 0.000 1.186 8 K CA 0.597 56.868 56.287 -0.027 0.000 0.990 8 K CB 0.400 32.883 32.500 -0.027 0.000 1.003 8 K HN 0.820 nan 8.250 nan 0.000 0.562 9 A N -0.149 122.648 122.820 -0.037 0.000 2.498 9 A HA 0.754 5.291 4.320 0.362 0.000 0.298 9 A C -1.387 176.173 177.584 -0.040 0.000 1.075 9 A CA -0.516 51.495 52.037 -0.044 0.000 0.714 9 A CB 2.081 21.049 19.000 -0.055 0.000 1.299 9 A HN 0.353 nan 8.150 nan 0.000 0.407 10 V N 1.940 121.825 119.914 -0.050 0.000 2.577 10 V HA 0.418 4.755 4.120 0.362 0.000 0.303 10 V C -1.210 174.846 176.094 -0.063 0.000 1.042 10 V CA -0.386 61.894 62.300 -0.034 0.000 0.872 10 V CB 1.442 33.256 31.823 -0.015 0.000 0.998 10 V HN 0.726 nan 8.190 nan 0.000 0.423 11 L N 5.635 126.853 121.223 -0.008 0.000 2.272 11 L HA 0.574 5.131 4.340 0.362 0.000 0.289 11 L C -0.165 176.731 176.870 0.043 0.000 1.032 11 L CA 0.038 54.882 54.840 0.007 0.000 0.810 11 L CB 1.741 43.868 42.059 0.113 0.000 1.205 11 L HN 0.449 nan 8.230 nan 0.000 0.422 12 V N 2.608 122.504 119.914 -0.030 0.000 2.384 12 V HA 0.264 4.601 4.120 0.362 0.000 0.287 12 V C -0.054 176.095 176.094 0.091 0.000 1.020 12 V CA -0.982 61.346 62.300 0.046 0.000 0.850 12 V CB 1.592 33.406 31.823 -0.015 0.000 0.987 12 V HN 0.694 nan 8.190 nan 0.000 0.436 13 D N 2.984 123.446 120.400 0.104 0.000 2.399 13 D HA 0.205 5.062 4.640 0.362 0.000 0.241 13 D C 0.788 177.104 176.300 0.026 0.000 1.133 13 D CA 0.175 54.226 54.000 0.084 0.000 0.890 13 D CB 1.032 41.876 40.800 0.074 0.000 1.201 13 D HN 0.382 nan 8.370 nan 0.000 0.432 14 L N 1.223 122.461 121.223 0.024 0.000 2.117 14 L HA 0.081 4.639 4.340 0.362 0.000 0.200 14 L C 1.258 178.010 176.870 -0.196 0.000 1.110 14 L CA 0.072 54.904 54.840 -0.014 0.000 0.774 14 L CB -0.685 41.428 42.059 0.090 0.000 0.934 14 L HN 0.327 nan 8.230 nan 0.000 0.456 15 S N -0.282 115.284 115.700 -0.223 0.000 2.510 15 S HA 0.350 5.037 4.470 0.362 0.000 0.279 15 S C 0.866 175.316 174.600 -0.250 0.000 1.284 15 S CA 0.400 58.336 58.200 -0.441 0.000 1.059 15 S CB 0.438 63.526 63.200 -0.187 0.000 0.901 15 S HN 0.655 nan 8.310 nan 0.000 0.491 16 G N 3.890 112.530 108.800 -0.268 0.000 2.258 16 G HA2 -0.249 3.929 3.960 0.362 0.000 0.233 16 G HA3 -0.249 3.929 3.960 0.362 0.000 0.233 16 G C 0.829 175.691 174.900 -0.063 0.000 1.006 16 G CA 0.645 45.682 45.100 -0.104 0.000 0.620 16 G HN 0.721 nan 8.290 nan 0.000 0.511 17 T N -0.213 114.279 114.554 -0.103 0.000 3.138 17 T HA 0.379 4.947 4.350 0.362 0.000 0.245 17 T C 2.275 176.911 174.700 -0.107 0.000 0.982 17 T CA 0.831 62.910 62.100 -0.036 0.000 1.134 17 T CB 0.119 68.988 68.868 0.001 0.000 1.032 17 T HN 0.143 nan 8.240 nan 0.000 0.442 18 L N 0.586 121.673 121.223 -0.228 0.000 2.168 18 L HA 0.219 4.776 4.340 0.362 0.000 0.203 18 L C 0.757 177.657 176.870 0.050 0.000 1.078 18 L CA 0.874 55.561 54.840 -0.255 0.000 0.780 18 L CB 0.004 41.736 42.059 -0.545 0.000 0.939 18 L HN 0.540 nan 8.230 nan 0.000 0.451 19 H N -3.675 115.368 119.070 -0.044 0.000 2.961 19 H HA 0.627 5.400 4.556 0.361 0.000 0.371 19 H C -0.612 174.740 175.328 0.038 0.000 1.190 19 H CA -0.492 55.588 56.048 0.052 0.000 1.138 19 H CB 1.689 31.485 29.762 0.056 0.000 1.816 19 H HN -0.201 nan 8.280 nan 0.000 0.551 20 I N 0.591 121.195 120.570 0.057 0.000 2.798 20 I HA 0.509 4.896 4.170 0.362 0.000 0.323 20 I C -0.382 175.777 176.117 0.069 0.000 1.468 20 I CA 0.153 61.450 61.300 -0.003 0.000 0.800 20 I CB -0.079 37.925 38.000 0.007 0.000 2.090 20 I HN 0.852 nan 8.210 nan 0.000 0.584 21 E N 0.637 120.912 120.200 0.125 0.000 2.392 21 E HA 0.542 5.109 4.350 0.362 0.000 0.279 21 E C 0.558 177.286 176.600 0.213 0.000 0.964 21 E CA 0.747 57.303 56.400 0.259 0.000 0.777 21 E CB 2.019 31.831 29.700 0.187 0.000 1.249 21 E HN 1.562 nan 8.360 nan 0.000 0.449 22 D N -0.074 120.455 120.400 0.215 0.000 2.921 22 D HA -0.213 4.644 4.640 0.362 0.000 0.202 22 D C 0.001 176.355 176.300 0.090 0.000 1.082 22 D CA 1.781 55.834 54.000 0.088 0.000 1.014 22 D CB -1.605 39.232 40.800 0.062 0.000 1.120 22 D HN 0.895 nan 8.370 nan 0.000 0.416 23 A N -1.028 121.870 122.820 0.129 0.000 2.350 23 A HA 0.946 5.483 4.320 0.362 0.000 0.324 23 A C 0.489 178.181 177.584 0.180 0.000 1.118 23 A CA 0.613 52.720 52.037 0.117 0.000 0.783 23 A CB 1.745 20.798 19.000 0.090 0.000 1.236 23 A HN 1.971 nan 8.150 nan 0.000 0.457 24 A N 1.031 123.952 122.820 0.169 0.000 2.322 24 A HA 0.583 5.120 4.320 0.362 0.000 0.269 24 A C 0.130 177.833 177.584 0.200 0.000 1.094 24 A CA -0.327 51.864 52.037 0.256 0.000 0.807 24 A CB 0.230 19.329 19.000 0.166 0.000 1.047 24 A HN 1.116 nan 8.150 nan 0.000 0.487 25 V N 3.057 123.115 119.914 0.239 0.000 2.637 25 V HA 0.183 4.520 4.120 0.362 0.000 0.296 25 V C -1.990 174.209 176.094 0.174 0.000 1.046 25 V CA -0.864 61.546 62.300 0.182 0.000 1.066 25 V CB 0.834 32.769 31.823 0.187 0.000 0.968 25 V HN 0.765 nan 8.190 nan 0.000 0.483 26 P HA 0.258 nan 4.420 nan 0.000 0.267 26 P C 0.873 178.247 177.300 0.124 0.000 1.209 26 P CA 1.112 64.273 63.100 0.103 0.000 0.763 26 P CB 0.638 32.388 31.700 0.084 0.000 0.816 27 G N 2.813 111.673 108.800 0.100 0.000 2.217 27 G HA2 -0.344 3.833 3.960 0.362 0.000 0.246 27 G HA3 -0.344 3.833 3.960 0.362 0.000 0.246 27 G C 1.216 176.232 174.900 0.193 0.000 0.990 27 G CA 0.499 45.664 45.100 0.108 0.000 0.627 27 G HN 0.648 nan 8.290 nan 0.000 0.522 28 A N 0.212 123.196 122.820 0.273 0.000 1.865 28 A HA -0.047 4.490 4.320 0.362 0.000 0.217 28 A C 2.245 180.104 177.584 0.458 0.000 1.191 28 A CA 2.512 54.836 52.037 0.477 0.000 0.623 28 A CB -0.552 18.751 19.000 0.505 0.000 0.826 28 A HN 0.667 nan 8.150 nan 0.000 0.444 29 Q N -0.810 119.062 119.800 0.120 0.000 2.030 29 Q HA -0.202 4.355 4.340 0.362 0.000 0.204 29 Q C 2.108 178.172 176.000 0.107 0.000 0.986 29 Q CA 1.850 57.621 55.803 -0.054 0.000 0.843 29 Q CB -0.304 28.194 28.738 -0.399 0.000 0.904 29 Q HN 0.704 nan 8.270 nan 0.000 0.420 30 E N 0.378 120.624 120.200 0.077 0.000 2.150 30 E HA -0.106 4.462 4.350 0.362 0.000 0.193 30 E C 1.763 178.429 176.600 0.109 0.000 0.985 30 E CA 1.248 57.691 56.400 0.071 0.000 0.814 30 E CB -0.373 29.347 29.700 0.032 0.000 0.752 30 E HN 0.352 nan 8.360 nan 0.000 0.466 31 A N 0.348 123.267 122.820 0.165 0.000 1.933 31 A HA -0.127 4.410 4.320 0.362 0.000 0.218 31 A C 2.160 179.877 177.584 0.221 0.000 1.175 31 A CA 1.475 53.594 52.037 0.136 0.000 0.628 31 A CB -0.696 18.376 19.000 0.120 0.000 0.814 31 A HN 0.382 nan 8.150 nan 0.000 0.444 32 L N -0.333 121.152 121.223 0.437 0.000 2.093 32 L HA -0.065 4.492 4.340 0.362 0.000 0.208 32 L C 2.110 179.140 176.870 0.266 0.000 1.085 32 L CA 2.072 57.186 54.840 0.456 0.000 0.755 32 L CB -0.484 41.909 42.059 0.556 0.000 0.904 32 L HN 0.307 nan 8.230 nan 0.000 0.435 33 K N -0.714 119.802 120.400 0.193 0.000 2.057 33 K HA -0.165 4.372 4.320 0.362 0.000 0.207 33 K C 2.248 178.900 176.600 0.087 0.000 1.049 33 K CA 1.597 57.956 56.287 0.120 0.000 0.931 33 K CB -0.144 32.404 32.500 0.081 0.000 0.714 33 K HN 0.318 nan 8.250 nan 0.000 0.440 34 R N 0.500 121.043 120.500 0.072 0.000 2.083 34 R HA -0.145 4.412 4.340 0.362 0.000 0.237 34 R C 2.306 178.628 176.300 0.037 0.000 1.137 34 R CA 1.133 57.253 56.100 0.033 0.000 0.951 34 R CB -0.449 29.852 30.300 0.002 0.000 0.851 34 R HN 0.072 nan 8.270 nan 0.000 0.434 35 L N 1.442 122.701 121.223 0.061 0.000 2.013 35 L HA -0.210 4.347 4.340 0.362 0.000 0.212 35 L C 2.061 178.971 176.870 0.067 0.000 1.073 35 L CA 1.793 56.669 54.840 0.061 0.000 0.753 35 L CB -0.391 41.733 42.059 0.109 0.000 0.890 35 L HN 0.078 nan 8.230 nan 0.000 0.432 36 R N -1.093 119.465 120.500 0.095 0.000 2.193 36 R HA -0.083 4.474 4.340 0.362 0.000 0.229 36 R C 2.054 178.385 176.300 0.052 0.000 1.110 36 R CA 0.884 57.033 56.100 0.082 0.000 0.988 36 R CB -0.686 29.678 30.300 0.106 0.000 0.871 36 R HN 0.561 nan 8.270 nan 0.000 0.458 37 G N 0.576 109.401 108.800 0.042 0.000 2.464 37 G HA2 -0.127 4.050 3.960 0.362 0.000 0.217 37 G HA3 -0.127 4.050 3.960 0.362 0.000 0.217 37 G C 1.418 176.327 174.900 0.015 0.000 1.138 37 G CA 0.476 45.591 45.100 0.025 0.000 0.793 37 G HN 0.349 nan 8.290 nan 0.000 0.539 38 A N -0.315 122.514 122.820 0.015 0.000 2.168 38 A HA 0.388 4.925 4.320 0.362 0.000 0.215 38 A C 1.516 179.104 177.584 0.006 0.000 1.152 38 A CA 1.173 53.212 52.037 0.005 0.000 0.716 38 A CB -0.303 18.697 19.000 0.001 0.000 0.794 38 A HN 0.664 nan 8.150 nan 0.000 0.465 39 S N -1.458 114.249 115.700 0.012 0.000 3.727 39 S HA -0.109 4.578 4.470 0.362 0.000 0.444 39 S C -0.423 174.179 174.600 0.004 0.000 0.867 39 S CA 0.611 58.817 58.200 0.010 0.000 1.324 39 S CB -1.510 61.693 63.200 0.006 0.000 0.890 39 S HN 1.065 nan 8.310 nan 0.000 0.599 40 V N 2.611 122.529 119.914 0.006 0.000 3.007 40 V HA 0.622 4.959 4.120 0.362 0.000 0.311 40 V C -0.114 175.975 176.094 -0.008 0.000 1.120 40 V CA -1.026 61.272 62.300 -0.004 0.000 0.980 40 V CB 2.203 34.023 31.823 -0.005 0.000 1.033 40 V HN 0.471 nan 8.190 nan 0.000 0.429 41 I N 5.274 125.831 120.570 -0.021 0.000 2.441 41 I HA 0.374 4.761 4.170 0.362 0.000 0.287 41 I C -0.397 175.683 176.117 -0.061 0.000 1.049 41 I CA 0.223 61.504 61.300 -0.031 0.000 1.381 41 I CB 0.892 38.871 38.000 -0.036 0.000 1.409 41 I HN 0.369 nan 8.210 nan 0.000 0.523 42 I N 6.804 127.325 120.570 -0.082 0.000 2.436 42 I HA 0.486 4.873 4.170 0.362 0.000 0.289 42 I C -0.383 175.565 176.117 -0.282 0.000 1.010 42 I CA -0.817 60.358 61.300 -0.208 0.000 1.098 42 I CB 1.499 39.370 38.000 -0.215 0.000 1.266 42 I HN 0.419 nan 8.210 nan 0.000 0.434 43 R N 5.662 125.934 120.500 -0.379 0.000 2.532 43 R HA 0.490 5.047 4.340 0.362 0.000 0.297 43 R C -1.540 174.561 176.300 -0.332 0.000 0.984 43 R CA -0.714 55.240 56.100 -0.242 0.000 0.884 43 R CB 2.138 32.372 30.300 -0.110 0.000 1.182 43 R HN 0.395 nan 8.270 nan 0.000 0.442 44 F N 2.731 122.719 119.950 0.063 0.000 2.410 44 F HA 0.411 5.154 4.527 0.361 0.000 0.349 44 F C 0.932 176.794 175.800 0.104 0.000 1.117 44 F CA -0.954 57.076 58.000 0.049 0.000 1.104 44 F CB 1.429 40.419 39.000 -0.015 0.000 1.122 44 F HN 0.119 nan 8.300 nan 0.000 0.483 45 V N 0.080 120.150 119.914 0.261 0.000 2.864 45 V HA 0.957 5.294 4.120 0.362 0.000 0.314 45 V C -0.578 175.647 176.094 0.217 0.000 1.073 45 V CA -0.323 62.164 62.300 0.311 0.000 0.956 45 V CB 1.814 33.892 31.823 0.424 0.000 1.023 45 V HN 0.833 nan 8.190 nan 0.000 0.435 46 T N 1.625 116.292 114.554 0.188 0.000 2.827 46 T HA 0.376 4.943 4.350 0.362 0.000 0.328 46 T C -1.587 173.070 174.700 -0.071 0.000 1.598 46 T CA -0.564 61.554 62.100 0.030 0.000 1.043 46 T CB 1.696 70.584 68.868 0.034 0.000 1.447 46 T HN 0.932 nan 8.240 nan 0.000 0.491 47 N N 2.018 120.617 118.700 -0.167 0.000 2.422 47 N HA 0.594 5.551 4.740 0.362 0.000 0.264 47 N C -0.727 174.758 175.510 -0.041 0.000 1.063 47 N CA 0.108 53.054 53.050 -0.173 0.000 0.959 47 N CB 1.546 39.803 38.487 -0.383 0.000 1.087 47 N HN 0.625 nan 8.380 nan 0.000 0.483 48 T N -0.880 113.708 114.554 0.056 0.000 2.868 48 T HA 0.469 5.036 4.350 0.362 0.000 0.306 48 T C 0.381 175.132 174.700 0.086 0.000 1.224 48 T CA -0.528 61.617 62.100 0.074 0.000 1.012 48 T CB 0.844 69.721 68.868 0.015 0.000 1.221 48 T HN 0.496 nan 8.240 nan 0.000 0.499 49 T N -0.462 114.119 114.554 0.045 0.000 3.058 49 T HA 0.277 4.844 4.350 0.362 0.000 0.278 49 T C 0.829 175.524 174.700 -0.008 0.000 0.974 49 T CA -0.014 62.084 62.100 -0.003 0.000 0.893 49 T CB -0.112 68.705 68.868 -0.085 0.000 1.138 49 T HN 0.700 nan 8.240 nan 0.000 0.529 50 K N 0.016 120.406 120.400 -0.018 0.000 2.517 50 K HA 0.399 4.936 4.320 0.362 0.000 0.210 50 K C -0.002 176.585 176.600 -0.022 0.000 1.166 50 K CA -0.456 55.814 56.287 -0.028 0.000 1.030 50 K CB 0.780 33.244 32.500 -0.060 0.000 0.974 50 K HN 0.188 nan 8.250 nan 0.000 0.585 51 E N 2.511 122.698 120.200 -0.022 0.000 2.165 51 E HA 0.149 4.716 4.350 0.362 0.000 0.266 51 E C -0.861 175.715 176.600 -0.041 0.000 0.889 51 E CA -0.646 55.738 56.400 -0.026 0.000 0.756 51 E CB 1.925 31.612 29.700 -0.021 0.000 1.131 51 E HN 0.354 nan 8.360 nan 0.000 0.411 52 S N 2.690 118.362 115.700 -0.046 0.000 2.600 52 S HA 0.102 4.789 4.470 0.362 0.000 0.265 52 S C 1.148 175.707 174.600 -0.069 0.000 1.325 52 S CA -0.411 57.748 58.200 -0.068 0.000 1.002 52 S CB 1.601 64.767 63.200 -0.057 0.000 0.921 52 S HN 0.607 nan 8.310 nan 0.000 0.554 53 K N 0.126 120.475 120.400 -0.085 0.000 2.032 53 K HA -0.163 4.374 4.320 0.362 0.000 0.209 53 K C 2.344 178.909 176.600 -0.059 0.000 1.048 53 K CA 1.601 57.845 56.287 -0.072 0.000 0.927 53 K CB -0.271 32.182 32.500 -0.079 0.000 0.712 53 K HN 0.588 nan 8.250 nan 0.000 0.441 54 Q N 0.974 120.742 119.800 -0.054 0.000 2.096 54 Q HA -0.192 4.365 4.340 0.362 0.000 0.204 54 Q C 1.743 177.715 176.000 -0.046 0.000 0.982 54 Q CA 1.570 57.346 55.803 -0.045 0.000 0.850 54 Q CB -0.407 28.309 28.738 -0.038 0.000 0.901 54 Q HN 0.386 nan 8.270 nan 0.000 0.422 55 D N 0.322 120.696 120.400 -0.045 0.000 2.106 55 D HA -0.159 4.698 4.640 0.362 0.000 0.191 55 D C 2.200 178.467 176.300 -0.055 0.000 0.997 55 D CA 0.977 54.951 54.000 -0.043 0.000 0.834 55 D CB -0.362 40.416 40.800 -0.036 0.000 0.956 55 D HN 0.202 nan 8.370 nan 0.000 0.448 56 L N -0.008 121.179 121.223 -0.060 0.000 2.012 56 L HA -0.186 4.371 4.340 0.362 0.000 0.210 56 L C 2.476 179.284 176.870 -0.103 0.000 1.073 56 L CA 0.492 55.285 54.840 -0.079 0.000 0.748 56 L CB -0.414 41.606 42.059 -0.065 0.000 0.891 56 L HN 0.080 nan 8.230 nan 0.000 0.431 57 L N 0.153 121.324 121.223 -0.088 0.000 2.042 57 L HA -0.236 4.321 4.340 0.362 0.000 0.210 57 L C 2.669 179.492 176.870 -0.078 0.000 1.076 57 L CA 1.822 56.606 54.840 -0.093 0.000 0.749 57 L CB -0.899 41.118 42.059 -0.070 0.000 0.893 57 L HN 0.358 nan 8.230 nan 0.000 0.432 58 E N 0.006 120.169 120.200 -0.062 0.000 2.051 58 E HA -0.308 4.260 4.350 0.362 0.000 0.192 58 E C 2.401 178.968 176.600 -0.056 0.000 0.991 58 E CA 1.550 57.920 56.400 -0.050 0.000 0.799 58 E CB -0.189 29.488 29.700 -0.039 0.000 0.748 58 E HN 0.515 nan 8.360 nan 0.000 0.449 59 R N 0.312 120.766 120.500 -0.077 0.000 2.083 59 R HA -0.110 4.447 4.340 0.362 0.000 0.237 59 R C 2.786 179.024 176.300 -0.103 0.000 1.137 59 R CA 1.648 57.688 56.100 -0.100 0.000 0.951 59 R CB -0.433 29.779 30.300 -0.147 0.000 0.851 59 R HN 0.239 nan 8.270 nan 0.000 0.434 60 L N 0.013 121.161 121.223 -0.126 0.000 2.083 60 L HA -0.130 4.427 4.340 0.362 0.000 0.209 60 L C 2.691 179.612 176.870 0.085 0.000 1.083 60 L CA 1.476 56.280 54.840 -0.060 0.000 0.752 60 L CB -0.306 41.625 42.059 -0.213 0.000 0.899 60 L HN 0.228 nan 8.230 nan 0.000 0.433 61 R N -0.186 120.317 120.500 0.004 0.000 2.092 61 R HA -0.130 4.427 4.340 0.362 0.000 0.231 61 R C 2.286 178.586 176.300 0.000 0.000 1.119 61 R CA 0.967 57.072 56.100 0.009 0.000 0.970 61 R CB -0.152 30.138 30.300 -0.016 0.000 0.864 61 R HN 0.248 nan 8.270 nan 0.000 0.440 62 K N 0.735 121.129 120.400 -0.009 0.000 2.147 62 K HA -0.072 4.465 4.320 0.362 0.000 0.205 62 K C 1.405 177.995 176.600 -0.017 0.000 1.049 62 K CA 0.981 57.258 56.287 -0.016 0.000 0.936 62 K CB 0.012 32.500 32.500 -0.019 0.000 0.722 62 K HN 0.159 nan 8.250 nan 0.000 0.446 63 L N 1.300 122.531 121.223 0.014 0.000 2.660 63 L HA 0.021 4.579 4.340 0.362 0.000 0.238 63 L C -0.254 176.499 176.870 -0.194 0.000 1.161 63 L CA 0.063 54.892 54.840 -0.019 0.000 0.937 63 L CB -0.230 41.912 42.059 0.138 0.000 1.122 63 L HN 0.169 nan 8.230 nan 0.000 0.435 64 E N -1.023 119.105 120.200 -0.121 0.000 2.586 64 E HA -0.244 4.323 4.350 0.362 0.000 0.259 64 E C -0.473 175.979 176.600 -0.246 0.000 1.107 64 E CA 0.837 57.139 56.400 -0.162 0.000 0.754 64 E CB -1.994 27.601 29.700 -0.176 0.000 1.335 64 E HN 0.285 nan 8.360 nan 0.000 0.411 65 F N 0.896 120.808 119.950 -0.063 0.000 2.424 65 F HA 0.206 4.951 4.527 0.362 0.000 0.356 65 F C 1.245 176.991 175.800 -0.090 0.000 1.110 65 F CA -0.711 57.242 58.000 -0.079 0.000 1.161 65 F CB 0.711 39.625 39.000 -0.143 0.000 1.115 65 F HN -0.285 nan 8.300 nan 0.000 0.507 66 D N 5.459 125.921 120.400 0.103 0.000 2.393 66 D HA 0.364 5.221 4.640 0.362 0.000 0.232 66 D C -0.531 175.790 176.300 0.035 0.000 1.192 66 D CA 0.204 54.235 54.000 0.051 0.000 0.882 66 D CB 0.121 40.950 40.800 0.049 0.000 1.038 66 D HN 0.359 nan 8.370 nan 0.000 0.499 67 I N 1.476 122.027 120.570 -0.032 0.000 2.730 67 I HA 0.196 4.584 4.170 0.362 0.000 0.298 67 I C 0.160 176.256 176.117 -0.035 0.000 1.089 67 I CA -0.989 60.252 61.300 -0.099 0.000 1.041 67 I CB 2.174 39.933 38.000 -0.403 0.000 1.235 67 I HN 0.148 nan 8.210 nan 0.000 0.423 68 S N 2.315 118.030 115.700 0.026 0.000 2.654 68 S HA 0.185 4.872 4.470 0.362 0.000 0.283 68 S C 1.069 175.688 174.600 0.032 0.000 1.180 68 S CA -0.519 57.702 58.200 0.033 0.000 1.021 68 S CB 1.116 64.352 63.200 0.059 0.000 1.018 68 S HN 0.777 nan 8.310 nan 0.000 0.532 69 E N 1.506 121.718 120.200 0.019 0.000 2.204 69 E HA -0.156 4.411 4.350 0.362 0.000 0.194 69 E C 0.253 176.881 176.600 0.047 0.000 0.989 69 E CA 1.080 57.491 56.400 0.017 0.000 0.824 69 E CB -0.249 29.451 29.700 0.001 0.000 0.756 69 E HN 0.571 nan 8.360 nan 0.000 0.477 70 D N 1.368 121.802 120.400 0.058 0.000 2.312 70 D HA -0.071 4.786 4.640 0.362 0.000 0.211 70 D C 1.067 177.429 176.300 0.104 0.000 0.964 70 D CA 0.750 54.791 54.000 0.068 0.000 0.877 70 D CB 0.092 40.924 40.800 0.054 0.000 0.924 70 D HN 0.450 nan 8.370 nan 0.000 0.515 71 E N -0.333 119.958 120.200 0.152 0.000 2.472 71 E HA 0.150 4.717 4.350 0.362 0.000 0.196 71 E C 0.424 177.213 176.600 0.315 0.000 1.033 71 E CA -0.043 56.499 56.400 0.236 0.000 0.886 71 E CB 1.062 30.997 29.700 0.391 0.000 0.944 71 E HN 0.218 nan 8.360 nan 0.000 0.492 72 I N 1.596 122.307 120.570 0.235 0.000 2.315 72 I HA 0.218 4.605 4.170 0.362 0.000 0.291 72 I C -0.813 175.429 176.117 0.208 0.000 1.006 72 I CA -0.530 60.904 61.300 0.222 0.000 1.265 72 I CB 0.610 38.670 38.000 0.100 0.000 1.387 72 I HN -0.073 nan 8.210 nan 0.000 0.475 73 F N 6.891 126.876 119.950 0.059 0.000 2.496 73 F HA 0.434 5.179 4.527 0.364 0.000 0.341 73 F C 0.196 176.050 175.800 0.090 0.000 1.134 73 F CA -0.276 57.722 58.000 -0.004 0.000 0.968 73 F CB 1.397 40.325 39.000 -0.120 0.000 1.205 73 F HN 0.509 nan 8.300 nan 0.000 0.436 74 T N 0.322 114.668 114.554 -0.346 0.000 2.905 74 T HA 0.321 4.888 4.350 0.362 0.000 0.283 74 T C 1.025 175.645 174.700 -0.134 0.000 1.031 74 T CA 0.008 62.061 62.100 -0.079 0.000 1.002 74 T CB 1.302 70.126 68.868 -0.073 0.000 1.200 74 T HN 0.536 nan 8.240 nan 0.000 0.560 75 S N 0.250 115.988 115.700 0.063 0.000 2.419 75 S HA -0.060 4.628 4.470 0.362 0.000 0.233 75 S C 1.978 176.565 174.600 -0.021 0.000 1.016 75 S CA 0.701 58.954 58.200 0.088 0.000 0.974 75 S CB -1.020 62.196 63.200 0.026 0.000 0.786 75 S HN 0.618 nan 8.310 nan 0.000 0.492 76 L N 1.357 122.524 121.223 -0.093 0.000 2.056 76 L HA -0.078 4.479 4.340 0.362 0.000 0.207 76 L C 2.973 179.664 176.870 -0.299 0.000 1.078 76 L CA 1.607 56.351 54.840 -0.161 0.000 0.749 76 L CB -1.399 40.522 42.059 -0.229 0.000 0.901 76 L HN 0.360 nan 8.230 nan 0.000 0.433 77 T N -0.020 114.296 114.554 -0.397 0.000 2.720 77 T HA -0.188 4.379 4.350 0.362 0.000 0.268 77 T C 2.029 176.497 174.700 -0.388 0.000 1.037 77 T CA 1.296 63.120 62.100 -0.460 0.000 1.144 77 T CB -0.320 68.132 68.868 -0.692 0.000 0.864 77 T HN 0.438 nan 8.240 nan 0.000 0.444 78 A N 1.607 124.146 122.820 -0.468 0.000 1.898 78 A HA 0.220 4.757 4.320 0.362 0.000 0.216 78 A C 2.709 180.320 177.584 0.044 0.000 1.181 78 A CA 1.729 53.700 52.037 -0.110 0.000 0.620 78 A CB -1.194 17.851 19.000 0.076 0.000 0.819 78 A HN 0.515 nan 8.150 nan 0.000 0.442 79 A N -0.493 122.360 122.820 0.054 0.000 1.908 79 A HA -0.191 4.346 4.320 0.362 0.000 0.218 79 A C 2.295 180.001 177.584 0.203 0.000 1.181 79 A CA 1.733 53.867 52.037 0.161 0.000 0.627 79 A CB -0.507 18.652 19.000 0.264 0.000 0.818 79 A HN 0.512 nan 8.150 nan 0.000 0.445 80 R N -0.248 120.317 120.500 0.108 0.000 2.075 80 R HA -0.079 4.478 4.340 0.362 0.000 0.232 80 R C 2.333 178.680 176.300 0.079 0.000 1.126 80 R CA 1.603 57.763 56.100 0.101 0.000 0.963 80 R CB -0.296 29.924 30.300 -0.133 0.000 0.858 80 R HN 0.521 nan 8.270 nan 0.000 0.435 81 S N 1.494 117.227 115.700 0.055 0.000 2.359 81 S HA -0.180 4.507 4.470 0.362 0.000 0.224 81 S C 1.787 176.436 174.600 0.082 0.000 1.035 81 S CA 1.271 59.517 58.200 0.078 0.000 1.018 81 S CB -0.392 62.883 63.200 0.123 0.000 0.876 81 S HN 0.260 nan 8.310 nan 0.000 0.448 82 L N 1.998 123.277 121.223 0.093 0.000 2.042 82 L HA -0.045 4.512 4.340 0.362 0.000 0.210 82 L C 1.948 178.861 176.870 0.071 0.000 1.076 82 L CA 1.566 56.455 54.840 0.082 0.000 0.749 82 L CB -0.767 41.345 42.059 0.089 0.000 0.893 82 L HN 0.297 nan 8.230 nan 0.000 0.432 83 L N -0.864 120.411 121.223 0.086 0.000 2.046 83 L HA -0.230 4.328 4.340 0.362 0.000 0.208 83 L C 2.515 179.419 176.870 0.058 0.000 1.077 83 L CA 1.638 56.522 54.840 0.073 0.000 0.747 83 L CB -0.681 41.440 42.059 0.104 0.000 0.896 83 L HN 0.342 nan 8.230 nan 0.000 0.432 84 E N -0.227 120.010 120.200 0.062 0.000 2.077 84 E HA -0.253 4.314 4.350 0.362 0.000 0.193 84 E C 2.293 178.915 176.600 0.036 0.000 0.989 84 E CA 1.071 57.498 56.400 0.046 0.000 0.800 84 E CB -0.077 29.649 29.700 0.044 0.000 0.746 84 E HN 0.347 nan 8.360 nan 0.000 0.452 85 R N 1.399 121.923 120.500 0.040 0.000 2.073 85 R HA -0.074 4.483 4.340 0.362 0.000 0.229 85 R C 1.891 178.207 176.300 0.027 0.000 1.120 85 R CA 1.219 57.338 56.100 0.032 0.000 0.967 85 R CB 0.101 30.422 30.300 0.036 0.000 0.862 85 R HN -0.064 nan 8.270 nan 0.000 0.436 86 K N 0.527 120.945 120.400 0.030 0.000 2.365 86 K HA -0.056 4.481 4.320 0.362 0.000 0.199 86 K C -0.074 176.537 176.600 0.018 0.000 1.045 86 K CA 0.712 57.013 56.287 0.023 0.000 0.962 86 K CB 0.192 32.706 32.500 0.024 0.000 0.759 86 K HN 0.321 nan 8.250 nan 0.000 0.469 87 Q N 0.023 119.835 119.800 0.020 0.000 2.463 87 Q HA -0.152 4.405 4.340 0.362 0.000 0.299 87 Q C -0.420 175.585 176.000 0.010 0.000 1.353 87 Q CA 0.480 56.292 55.803 0.016 0.000 0.828 87 Q CB -2.245 26.500 28.738 0.012 0.000 1.157 87 Q HN 0.233 nan 8.270 nan 0.000 0.436 88 V N -2.985 116.935 119.914 0.010 0.000 3.093 88 V HA 0.695 5.032 4.120 0.362 0.000 0.320 88 V C 0.263 176.353 176.094 -0.008 0.000 1.093 88 V CA -1.099 61.201 62.300 -0.001 0.000 1.016 88 V CB 2.087 33.908 31.823 -0.004 0.000 1.096 88 V HN 0.271 nan 8.190 nan 0.000 0.452 89 R N 2.326 122.814 120.500 -0.020 0.000 2.275 89 R HA 0.492 5.049 4.340 0.362 0.000 0.326 89 R C -2.777 173.490 176.300 -0.055 0.000 0.973 89 R CA -1.649 54.431 56.100 -0.032 0.000 0.854 89 R CB 1.804 32.087 30.300 -0.028 0.000 1.156 89 R HN 0.613 nan 8.270 nan 0.000 0.487 90 P HA 0.071 nan 4.420 nan 0.000 0.284 90 P C -0.651 176.568 177.300 -0.136 0.000 1.253 90 P CA -0.540 62.488 63.100 -0.120 0.000 0.800 90 P CB 1.165 32.752 31.700 -0.188 0.000 0.961 91 M N 4.579 124.103 119.600 -0.127 0.000 2.220 91 M HA 0.152 4.849 4.480 0.362 0.000 0.343 91 M C -0.697 175.482 176.300 -0.202 0.000 1.470 91 M CA -0.184 55.028 55.300 -0.147 0.000 1.161 91 M CB -0.471 32.061 32.600 -0.114 0.000 1.737 91 M HN 0.244 nan 8.290 nan 0.000 0.464 92 L N 7.610 128.677 121.223 -0.259 0.000 2.375 92 L HA 0.210 4.767 4.340 0.362 0.000 0.276 92 L C -0.366 176.305 176.870 -0.332 0.000 1.162 92 L CA -0.232 54.408 54.840 -0.334 0.000 0.991 92 L CB -0.153 41.675 42.059 -0.385 0.000 1.315 92 L HN 0.733 nan 8.230 nan 0.000 0.431 93 L N 5.107 126.180 121.223 -0.249 0.000 2.391 93 L HA 0.224 4.781 4.340 0.362 0.000 0.249 93 L C 0.053 176.850 176.870 -0.121 0.000 1.308 93 L CA -0.257 54.459 54.840 -0.207 0.000 1.209 93 L CB -0.557 41.491 42.059 -0.019 0.000 1.401 93 L HN 0.370 nan 8.230 nan 0.000 0.416 94 V N -2.824 117.023 119.914 -0.110 0.000 3.130 94 V HA 0.499 4.837 4.120 0.362 0.000 0.310 94 V C -0.324 175.774 176.094 0.007 0.000 1.158 94 V CA -1.075 61.192 62.300 -0.054 0.000 1.029 94 V CB 2.545 34.345 31.823 -0.038 0.000 1.057 94 V HN 0.275 nan 8.190 nan 0.000 0.436 95 D N 1.079 121.460 120.400 -0.032 0.000 2.399 95 D HA 0.022 4.879 4.640 0.362 0.000 0.241 95 D C 0.437 176.747 176.300 0.015 0.000 1.133 95 D CA 0.233 54.209 54.000 -0.039 0.000 0.890 95 D CB 1.683 42.447 40.800 -0.060 0.000 1.201 95 D HN 0.717 nan 8.370 nan 0.000 0.432 96 D N 2.603 123.010 120.400 0.011 0.000 2.158 96 D HA -0.155 4.702 4.640 0.362 0.000 0.197 96 D C 1.742 178.058 176.300 0.026 0.000 0.995 96 D CA 1.000 55.017 54.000 0.028 0.000 0.846 96 D CB 0.046 40.852 40.800 0.010 0.000 0.941 96 D HN 0.431 nan 8.370 nan 0.000 0.456 97 R N -0.072 120.433 120.500 0.009 0.000 2.328 97 R HA 0.073 4.630 4.340 0.362 0.000 0.207 97 R C 1.723 178.033 176.300 0.017 0.000 1.056 97 R CA 0.704 56.808 56.100 0.006 0.000 1.016 97 R CB 0.106 30.400 30.300 -0.009 0.000 0.872 97 R HN 0.068 nan 8.270 nan 0.000 0.471 98 A N 0.194 123.043 122.820 0.050 0.000 2.169 98 A HA 0.091 4.628 4.320 0.362 0.000 0.210 98 A C 1.848 179.526 177.584 0.156 0.000 1.168 98 A CA 0.020 52.108 52.037 0.085 0.000 0.813 98 A CB 0.005 19.095 19.000 0.150 0.000 0.861 98 A HN 0.158 nan 8.150 nan 0.000 0.481 99 L N -0.133 121.188 121.223 0.164 0.000 2.081 99 L HA -0.153 4.404 4.340 0.362 0.000 0.212 99 L C -0.603 176.348 176.870 0.135 0.000 1.080 99 L CA 1.467 56.431 54.840 0.207 0.000 0.754 99 L CB -1.534 40.591 42.059 0.111 0.000 0.893 99 L HN 0.216 nan 8.230 nan 0.000 0.433 100 P HA -0.146 nan 4.420 nan 0.000 0.221 100 P C 0.759 178.021 177.300 -0.063 0.000 1.145 100 P CA 1.258 64.356 63.100 -0.003 0.000 0.795 100 P CB -0.019 31.669 31.700 -0.020 0.000 0.775 101 D N -2.169 118.136 120.400 -0.159 0.000 2.363 101 D HA 0.010 4.867 4.640 0.362 0.000 0.220 101 D C 0.574 176.521 176.300 -0.588 0.000 0.994 101 D CA 0.687 54.453 54.000 -0.390 0.000 0.890 101 D CB -0.340 40.141 40.800 -0.532 0.000 0.906 101 D HN 0.249 nan 8.370 nan 0.000 0.530 102 F N 0.471 120.406 119.950 -0.026 0.000 2.684 102 F HA 0.230 4.976 4.527 0.365 0.000 0.298 102 F C 0.938 176.727 175.800 -0.018 0.000 1.120 102 F CA -0.615 57.371 58.000 -0.023 0.000 1.332 102 F CB 0.073 39.057 39.000 -0.026 0.000 0.986 102 F HN -0.417 nan 8.300 nan 0.000 0.524 103 K N 0.689 121.132 120.400 0.072 0.000 2.447 103 K HA 0.301 4.838 4.320 0.362 0.000 0.281 103 K C 1.229 177.858 176.600 0.048 0.000 1.031 103 K CA 1.125 57.443 56.287 0.052 0.000 1.019 103 K CB 0.176 32.685 32.500 0.015 0.000 0.918 103 K HN 0.514 nan 8.250 nan 0.000 0.476 104 G N 3.470 112.300 108.800 0.049 0.000 2.213 104 G HA2 -0.198 3.979 3.960 0.362 0.000 0.236 104 G HA3 -0.198 3.979 3.960 0.362 0.000 0.236 104 G C 0.083 175.011 174.900 0.048 0.000 0.991 104 G CA -0.332 44.791 45.100 0.038 0.000 0.629 104 G HN 0.515 nan 8.290 nan 0.000 0.517 105 I N 2.488 123.103 120.570 0.076 0.000 2.396 105 I HA 0.206 4.593 4.170 0.362 0.000 0.289 105 I C 0.991 177.129 176.117 0.035 0.000 1.056 105 I CA -0.294 61.049 61.300 0.072 0.000 1.365 105 I CB 0.482 38.559 38.000 0.129 0.000 1.407 105 I HN 0.306 nan 8.210 nan 0.000 0.509 106 Q N 4.124 123.935 119.800 0.018 0.000 2.337 106 Q HA 0.117 4.674 4.340 0.362 0.000 0.270 106 Q C 0.936 176.927 176.000 -0.015 0.000 1.002 106 Q CA 0.122 55.926 55.803 0.002 0.000 0.888 106 Q CB 0.653 29.391 28.738 0.001 0.000 1.222 106 Q HN 0.758 nan 8.270 nan 0.000 0.400 107 T N -3.089 111.451 114.554 -0.024 0.000 3.003 107 T HA 0.138 4.705 4.350 0.362 0.000 0.261 107 T C 0.579 175.256 174.700 -0.038 0.000 1.003 107 T CA -0.392 61.682 62.100 -0.043 0.000 0.917 107 T CB 0.476 69.309 68.868 -0.058 0.000 1.084 107 T HN 0.298 nan 8.240 nan 0.000 0.522 108 S N 2.787 118.472 115.700 -0.026 0.000 2.566 108 S HA 0.191 4.878 4.470 0.362 0.000 0.280 108 S C -0.127 174.458 174.600 -0.025 0.000 1.343 108 S CA -0.169 58.017 58.200 -0.023 0.000 1.036 108 S CB -0.106 63.084 63.200 -0.016 0.000 0.866 108 S HN 0.593 nan 8.310 nan 0.000 0.526 109 D N 1.477 121.862 120.400 -0.025 0.000 2.886 109 D HA -0.110 4.747 4.640 0.362 0.000 0.221 109 D C -2.367 173.914 176.300 -0.032 0.000 1.227 109 D CA 0.259 54.243 54.000 -0.026 0.000 0.746 109 D CB -1.337 39.451 40.800 -0.021 0.000 0.935 109 D HN 0.272 nan 8.370 nan 0.000 0.399 110 P HA -0.000 nan 4.420 nan 0.000 0.266 110 P C 0.552 177.827 177.300 -0.042 0.000 1.195 110 P CA 0.148 63.220 63.100 -0.047 0.000 0.768 110 P CB 0.487 32.151 31.700 -0.060 0.000 0.838 111 N N 0.603 119.279 118.700 -0.039 0.000 2.451 111 N HA 0.463 5.420 4.740 0.362 0.000 0.271 111 N C -0.898 174.592 175.510 -0.033 0.000 1.410 111 N CA -0.743 52.286 53.050 -0.035 0.000 0.884 111 N CB 0.522 38.993 38.487 -0.027 0.000 1.332 111 N HN 0.415 nan 8.380 nan 0.000 0.498 112 A N -0.694 122.101 122.820 -0.041 0.000 2.612 112 A HA 0.692 5.229 4.320 0.362 0.000 0.293 112 A C -1.764 175.789 177.584 -0.052 0.000 1.075 112 A CA -0.628 51.386 52.037 -0.038 0.000 0.680 112 A CB 1.379 20.359 19.000 -0.033 0.000 1.279 112 A HN 0.013 nan 8.150 nan 0.000 0.411 113 V N 1.206 121.094 119.914 -0.043 0.000 2.409 113 V HA 0.532 4.869 4.120 0.362 0.000 0.291 113 V C -0.465 175.598 176.094 -0.053 0.000 1.020 113 V CA -0.583 61.687 62.300 -0.051 0.000 0.848 113 V CB 1.415 33.223 31.823 -0.025 0.000 0.990 113 V HN 0.693 nan 8.190 nan 0.000 0.430 114 V N 6.372 126.229 119.914 -0.096 0.000 2.398 114 V HA 0.498 4.835 4.120 0.362 0.000 0.286 114 V C 0.007 176.062 176.094 -0.064 0.000 1.026 114 V CA -0.319 61.924 62.300 -0.096 0.000 0.868 114 V CB 1.624 33.323 31.823 -0.206 0.000 0.982 114 V HN 0.806 nan 8.190 nan 0.000 0.443 115 M N 4.114 123.714 119.600 -0.000 0.000 2.181 115 M HA 0.587 5.284 4.480 0.362 0.000 0.323 115 M C 0.483 176.817 176.300 0.058 0.000 1.004 115 M CA -0.163 55.178 55.300 0.068 0.000 0.941 115 M CB 1.866 34.532 32.600 0.111 0.000 1.579 115 M HN 0.796 nan 8.290 nan 0.000 0.427 116 G N 2.050 110.885 108.800 0.059 0.000 3.119 116 G HA2 0.635 4.812 3.960 0.362 0.000 0.206 116 G HA3 0.635 4.812 3.960 0.362 0.000 0.206 116 G C -1.617 173.325 174.900 0.070 0.000 1.313 116 G CA -0.587 44.512 45.100 -0.002 0.000 1.010 116 G HN 0.534 nan 8.290 nan 0.000 0.578 117 L N 0.800 121.996 121.223 -0.044 0.000 2.261 117 L HA 0.732 5.289 4.340 0.362 0.000 0.289 117 L C 0.152 176.819 176.870 -0.337 0.000 1.059 117 L CA -0.724 54.093 54.840 -0.038 0.000 0.816 117 L CB 0.531 42.570 42.059 -0.033 0.000 1.191 117 L HN 0.657 nan 8.230 nan 0.000 0.431 118 A N 6.270 128.514 122.820 -0.960 0.000 3.156 118 A HA 0.556 5.093 4.320 0.362 0.000 0.311 118 A C -2.136 174.788 177.584 -1.100 0.000 1.129 118 A CA -0.702 50.807 52.037 -0.880 0.000 0.809 118 A CB 0.362 19.012 19.000 -0.583 0.000 1.257 118 A HN 0.613 nan 8.150 nan 0.000 0.491 119 P HA -0.250 nan 4.420 nan 0.000 0.217 119 P C 1.360 178.509 177.300 -0.251 0.000 1.151 119 P CA 1.623 64.532 63.100 -0.318 0.000 0.849 119 P CB 0.373 31.991 31.700 -0.136 0.000 0.787 120 E N -1.454 118.539 120.200 -0.345 0.000 2.204 120 E HA -0.217 4.350 4.350 0.362 0.000 0.194 120 E C 1.222 177.655 176.600 -0.278 0.000 0.989 120 E CA 0.922 57.119 56.400 -0.339 0.000 0.824 120 E CB -0.113 29.308 29.700 -0.465 0.000 0.756 120 E HN 0.405 nan 8.360 nan 0.000 0.477 121 H N -1.407 117.588 119.070 -0.125 0.000 2.648 121 H HA 0.088 4.854 4.556 0.350 0.000 0.265 121 H C 0.118 175.395 175.328 -0.083 0.000 0.961 121 H CA -0.010 55.972 56.048 -0.110 0.000 1.185 121 H CB 0.020 29.669 29.762 -0.189 0.000 1.449 121 H HN 0.139 nan 8.280 nan 0.000 0.523 122 F N 3.002 122.872 119.950 -0.135 0.000 2.659 122 F HA 0.125 4.828 4.527 0.293 0.000 0.360 122 F C 0.444 176.197 175.800 -0.078 0.000 1.218 122 F CA -0.614 57.192 58.000 -0.322 0.000 1.317 122 F CB -0.459 38.013 39.000 -0.880 0.000 1.697 122 F HN 0.293 nan 8.300 nan 0.000 0.637 123 H N -3.325 115.839 119.070 0.156 0.000 2.941 123 H HA 0.214 4.944 4.556 0.290 0.000 0.344 123 H C 0.363 175.794 175.328 0.172 0.000 1.235 123 H CA -1.092 55.055 56.048 0.165 0.000 1.149 123 H CB 0.573 30.413 29.762 0.129 0.000 1.885 123 H HN 0.065 nan 8.280 nan 0.000 0.558 124 Y N 0.737 121.158 120.300 0.201 0.000 2.053 124 Y HA -0.312 4.417 4.550 0.297 0.000 0.277 124 Y C 2.705 178.650 175.900 0.075 0.000 1.159 124 Y CA 2.632 60.800 58.100 0.113 0.000 1.125 124 Y CB -0.279 38.249 38.460 0.113 0.000 0.969 124 Y HN 0.808 nan 8.280 nan 0.000 0.492 125 Q N 0.018 119.958 119.800 0.233 0.000 2.112 125 Q HA -0.191 4.366 4.340 0.362 0.000 0.206 125 Q C 1.948 177.908 176.000 -0.066 0.000 0.987 125 Q CA 2.397 58.268 55.803 0.113 0.000 0.858 125 Q CB -0.403 28.489 28.738 0.256 0.000 0.905 125 Q HN 0.576 nan 8.270 nan 0.000 0.420 126 I N -0.267 120.170 120.570 -0.222 0.000 2.406 126 I HA -0.151 4.236 4.170 0.362 0.000 0.249 126 I C 2.029 178.045 176.117 -0.167 0.000 1.122 126 I CA 0.791 61.959 61.300 -0.220 0.000 1.431 126 I CB -0.828 36.972 38.000 -0.333 0.000 1.087 126 I HN 0.298 nan 8.210 nan 0.000 0.424 127 L N 0.590 121.696 121.223 -0.195 0.000 2.083 127 L HA -0.228 4.329 4.340 0.362 0.000 0.209 127 L C 2.240 179.033 176.870 -0.128 0.000 1.083 127 L CA 1.456 56.221 54.840 -0.125 0.000 0.752 127 L CB -0.715 41.282 42.059 -0.104 0.000 0.899 127 L HN 0.275 nan 8.230 nan 0.000 0.433 128 N N -0.231 118.318 118.700 -0.252 0.000 2.244 128 N HA -0.186 4.772 4.740 0.362 0.000 0.183 128 N C 1.890 177.415 175.510 0.026 0.000 1.016 128 N CA 1.086 54.042 53.050 -0.157 0.000 0.866 128 N CB 0.086 38.340 38.487 -0.388 0.000 0.980 128 N HN 0.324 nan 8.380 nan 0.000 0.430 129 Q N -0.747 119.036 119.800 -0.028 0.000 2.167 129 Q HA 0.023 4.580 4.340 0.362 0.000 0.202 129 Q C 1.973 177.969 176.000 -0.007 0.000 0.970 129 Q CA 1.292 57.087 55.803 -0.013 0.000 0.855 129 Q CB -0.084 28.637 28.738 -0.027 0.000 0.911 129 Q HN 0.478 nan 8.270 nan 0.000 0.438 130 A N 0.631 123.453 122.820 0.002 0.000 1.897 130 A HA -0.173 4.364 4.320 0.362 0.000 0.215 130 A C 1.828 179.454 177.584 0.070 0.000 1.181 130 A CA 0.868 52.913 52.037 0.014 0.000 0.620 130 A CB -0.718 18.288 19.000 0.010 0.000 0.821 130 A HN 0.438 nan 8.150 nan 0.000 0.443 131 F N 1.092 120.998 119.950 -0.073 0.000 2.091 131 F HA -0.210 4.541 4.527 0.373 0.000 0.299 131 F C 2.287 178.057 175.800 -0.049 0.000 1.103 131 F CA 2.007 59.971 58.000 -0.060 0.000 1.228 131 F CB -0.347 38.606 39.000 -0.078 0.000 0.984 131 F HN 0.141 nan 8.300 nan 0.000 0.477 132 R N -0.140 120.266 120.500 -0.155 0.000 2.148 132 R HA -0.053 4.504 4.340 0.362 0.000 0.223 132 R C 2.336 178.513 176.300 -0.205 0.000 1.088 132 R CA 1.264 57.191 56.100 -0.288 0.000 0.985 132 R CB -0.421 29.797 30.300 -0.138 0.000 0.880 132 R HN 0.373 nan 8.270 nan 0.000 0.451 133 L N 0.511 121.663 121.223 -0.118 0.000 2.056 133 L HA -0.156 4.401 4.340 0.362 0.000 0.207 133 L C 2.242 179.054 176.870 -0.098 0.000 1.078 133 L CA 1.104 55.890 54.840 -0.090 0.000 0.749 133 L CB -0.335 41.689 42.059 -0.059 0.000 0.901 133 L HN 0.186 nan 8.230 nan 0.000 0.433 134 L N -0.573 120.594 121.223 -0.093 0.000 2.042 134 L HA -0.258 4.299 4.340 0.362 0.000 0.210 134 L C 2.517 179.311 176.870 -0.127 0.000 1.076 134 L CA 1.236 56.033 54.840 -0.073 0.000 0.749 134 L CB -0.609 41.448 42.059 -0.004 0.000 0.893 134 L HN 0.263 nan 8.230 nan 0.000 0.432 135 L N -0.175 120.896 121.223 -0.254 0.000 2.081 135 L HA -0.264 4.293 4.340 0.362 0.000 0.212 135 L C 1.991 178.766 176.870 -0.158 0.000 1.080 135 L CA 1.517 56.200 54.840 -0.262 0.000 0.754 135 L CB -0.671 41.136 42.059 -0.421 0.000 0.893 135 L HN 0.218 nan 8.230 nan 0.000 0.433 136 D N -0.873 119.445 120.400 -0.138 0.000 2.363 136 D HA 0.155 5.012 4.640 0.362 0.000 0.226 136 D C 1.468 177.728 176.300 -0.067 0.000 1.020 136 D CA 0.755 54.699 54.000 -0.093 0.000 0.892 136 D CB 0.549 41.299 40.800 -0.084 0.000 0.900 136 D HN 0.682 nan 8.370 nan 0.000 0.531 137 G N -0.222 108.539 108.800 -0.064 0.000 2.179 137 G HA2 -0.089 4.089 3.960 0.362 0.000 0.220 137 G HA3 -0.089 4.089 3.960 0.362 0.000 0.220 137 G C 0.452 175.332 174.900 -0.033 0.000 0.990 137 G CA -0.048 45.026 45.100 -0.043 0.000 0.646 137 G HN 0.855 nan 8.290 nan 0.000 0.517 138 A N 1.412 124.209 122.820 -0.039 0.000 2.477 138 A HA 0.616 5.153 4.320 0.362 0.000 0.246 138 A C -1.081 176.491 177.584 -0.019 0.000 1.078 138 A CA -0.274 51.745 52.037 -0.030 0.000 0.770 138 A CB 0.198 19.176 19.000 -0.037 0.000 1.011 138 A HN 0.270 nan 8.150 nan 0.000 0.494 139 P HA 0.267 nan 4.420 nan 0.000 0.274 139 P C -0.839 176.462 177.300 0.002 0.000 1.231 139 P CA -0.357 62.743 63.100 0.000 0.000 0.790 139 P CB 0.836 32.539 31.700 0.006 0.000 0.951 140 L N 3.621 124.851 121.223 0.013 0.000 2.265 140 L HA 0.416 4.973 4.340 0.362 0.000 0.289 140 L C -0.559 176.324 176.870 0.023 0.000 1.033 140 L CA -0.339 54.511 54.840 0.017 0.000 0.814 140 L CB -0.080 41.995 42.059 0.028 0.000 1.203 140 L HN 0.206 nan 8.230 nan 0.000 0.423 141 I N 5.715 126.296 120.570 0.018 0.000 2.328 141 I HA 0.509 4.896 4.170 0.362 0.000 0.287 141 I C 0.118 176.254 176.117 0.031 0.000 1.012 141 I CA -0.349 60.969 61.300 0.030 0.000 1.195 141 I CB 1.492 39.509 38.000 0.029 0.000 1.350 141 I HN 0.769 nan 8.210 nan 0.000 0.464 142 A N 6.544 129.389 122.820 0.041 0.000 2.260 142 A HA 0.539 5.077 4.320 0.362 0.000 0.308 142 A C 0.971 178.578 177.584 0.038 0.000 1.254 142 A CA -0.424 51.634 52.037 0.034 0.000 0.874 142 A CB 0.356 19.379 19.000 0.038 0.000 1.153 142 A HN 0.826 nan 8.150 nan 0.000 0.527 143 I N 1.201 121.777 120.570 0.010 0.000 2.127 143 I HA -0.146 4.241 4.170 0.362 0.000 0.241 143 I C 1.159 177.301 176.117 0.042 0.000 1.075 143 I CA 1.967 63.277 61.300 0.017 0.000 1.334 143 I CB -0.330 37.664 38.000 -0.011 0.000 1.040 143 I HN 0.963 nan 8.210 nan 0.000 0.405 144 H N -2.585 116.498 119.070 0.022 0.000 2.918 144 H HA 0.459 5.234 4.556 0.365 0.000 0.303 144 H C -0.721 174.617 175.328 0.017 0.000 1.380 144 H CA -1.252 54.793 56.048 -0.006 0.000 1.134 144 H CB 0.822 30.550 29.762 -0.057 0.000 1.842 144 H HN -0.231 nan 8.280 nan 0.000 0.533 145 K N 0.331 120.887 120.400 0.260 0.000 2.896 145 K HA 0.550 5.087 4.320 0.362 0.000 0.210 145 K C -0.389 176.311 176.600 0.168 0.000 1.116 145 K CA -0.174 56.206 56.287 0.155 0.000 1.050 145 K CB 1.107 33.652 32.500 0.075 0.000 0.812 145 K HN 0.666 nan 8.250 nan 0.000 0.462 146 A N 0.938 123.962 122.820 0.341 0.000 2.531 146 A HA 0.044 4.581 4.320 0.362 0.000 0.236 146 A C 1.003 178.629 177.584 0.069 0.000 1.062 146 A CA 0.123 52.231 52.037 0.117 0.000 0.760 146 A CB 0.321 19.392 19.000 0.117 0.000 0.995 146 A HN 0.467 nan 8.150 nan 0.000 0.501 147 R N 0.204 120.650 120.500 -0.090 0.000 2.090 147 R HA 0.060 4.617 4.340 0.362 0.000 0.228 147 R C -0.199 176.150 176.300 0.082 0.000 1.110 147 R CA 1.772 57.829 56.100 -0.072 0.000 0.973 147 R CB -0.113 30.068 30.300 -0.197 0.000 0.869 147 R HN 0.910 nan 8.270 nan 0.000 0.440 148 Y N -2.964 117.434 120.300 0.163 0.000 2.779 148 Y HA 0.433 5.196 4.550 0.356 0.000 0.340 148 Y C -1.337 174.724 175.900 0.268 0.000 1.252 148 Y CA -2.731 55.488 58.100 0.199 0.000 1.072 148 Y CB 0.475 38.981 38.460 0.077 0.000 1.343 148 Y HN 0.020 nan 8.280 nan 0.000 0.450 149 Y N -1.585 118.993 120.300 0.464 0.000 2.689 149 Y HA 0.693 5.454 4.550 0.353 0.000 0.333 149 Y C -1.640 174.380 175.900 0.201 0.000 1.208 149 Y CA -1.259 57.022 58.100 0.301 0.000 1.055 149 Y CB 1.447 40.017 38.460 0.183 0.000 1.304 149 Y HN 0.683 nan 8.280 nan 0.000 0.455 150 K N 2.469 122.882 120.400 0.021 0.000 2.263 150 K HA 0.682 5.219 4.320 0.362 0.000 0.272 150 K C -1.200 175.332 176.600 -0.113 0.000 1.033 150 K CA -0.578 55.637 56.287 -0.119 0.000 0.884 150 K CB 0.509 33.011 32.500 0.004 0.000 1.107 150 K HN 1.004 nan 8.250 nan 0.000 0.460 151 R N 1.597 121.946 120.500 -0.252 0.000 2.856 151 R HA 0.613 5.170 4.340 0.362 0.000 0.258 151 R C 1.712 177.986 176.300 -0.043 0.000 1.066 151 R CA -0.394 55.661 56.100 -0.075 0.000 1.045 151 R CB 0.412 30.677 30.300 -0.059 0.000 1.178 151 R HN 0.490 nan 8.270 nan 0.000 0.499 152 K N 0.880 121.284 120.400 0.006 0.000 2.184 152 K HA -0.243 4.294 4.320 0.362 0.000 0.210 152 K C 1.142 177.731 176.600 -0.019 0.000 1.048 152 K CA 2.539 58.828 56.287 0.003 0.000 0.931 152 K CB -1.299 31.210 32.500 0.015 0.000 0.718 152 K HN 0.929 nan 8.250 nan 0.000 0.465 153 D N -2.609 117.771 120.400 -0.034 0.000 2.402 153 D HA 0.383 5.241 4.640 0.362 0.000 0.216 153 D C 0.713 176.974 176.300 -0.065 0.000 1.128 153 D CA 0.591 54.568 54.000 -0.040 0.000 0.833 153 D CB -0.101 40.683 40.800 -0.027 0.000 0.971 153 D HN 0.892 nan 8.370 nan 0.000 0.503 154 G N -0.216 108.528 108.800 -0.093 0.000 2.347 154 G HA2 0.055 4.232 3.960 0.362 0.000 0.341 154 G HA3 0.055 4.232 3.960 0.362 0.000 0.341 154 G C -1.241 173.541 174.900 -0.196 0.000 1.287 154 G CA -0.801 44.224 45.100 -0.125 0.000 0.984 154 G HN 0.185 nan 8.290 nan 0.000 0.526 155 L N 0.452 121.534 121.223 -0.235 0.000 2.456 155 L HA 0.513 5.070 4.340 0.362 0.000 0.272 155 L C 1.014 177.726 176.870 -0.263 0.000 1.189 155 L CA 0.329 54.978 54.840 -0.317 0.000 0.846 155 L CB 0.691 42.464 42.059 -0.478 0.000 1.111 155 L HN 1.148 nan 8.230 nan 0.000 0.475 156 A N 3.665 126.287 122.820 -0.330 0.000 2.454 156 A HA 0.664 5.201 4.320 0.362 0.000 0.302 156 A C -0.542 177.106 177.584 0.106 0.000 1.079 156 A CA -0.789 51.159 52.037 -0.148 0.000 0.731 156 A CB 1.062 19.934 19.000 -0.213 0.000 1.299 156 A HN 0.623 nan 8.150 nan 0.000 0.413 157 L N 2.047 123.410 121.223 0.233 0.000 2.640 157 L HA 0.166 4.723 4.340 0.362 0.000 0.280 157 L C 1.363 178.537 176.870 0.507 0.000 1.229 157 L CA 0.312 55.363 54.840 0.352 0.000 0.919 157 L CB -0.031 42.258 42.059 0.384 0.000 1.168 157 L HN 0.946 nan 8.230 nan 0.000 0.496 158 G N 3.778 112.856 108.800 0.463 0.000 2.510 158 G HA2 0.309 4.486 3.960 0.362 0.000 0.280 158 G HA3 0.309 4.486 3.960 0.362 0.000 0.280 158 G C -1.701 173.449 174.900 0.417 0.000 1.386 158 G CA -0.522 44.839 45.100 0.436 0.000 1.047 158 G HN 0.530 nan 8.290 nan 0.000 0.527 159 P HA 0.006 nan 4.420 nan 0.000 0.224 159 P C 1.879 179.292 177.300 0.189 0.000 1.157 159 P CA 1.274 64.560 63.100 0.310 0.000 0.799 159 P CB -0.058 31.699 31.700 0.095 0.000 0.809 160 G N 1.713 110.592 108.800 0.133 0.000 2.469 160 G HA2 -0.210 3.967 3.960 0.362 0.000 0.219 160 G HA3 -0.210 3.967 3.960 0.362 0.000 0.219 160 G C -0.745 174.143 174.900 -0.019 0.000 1.150 160 G CA 1.007 46.143 45.100 0.059 0.000 0.763 160 G HN 0.296 nan 8.290 nan 0.000 0.561 161 P HA 0.012 nan 4.420 nan 0.000 0.219 161 P C 1.235 178.279 177.300 -0.427 0.000 1.150 161 P CA 0.668 63.600 63.100 -0.280 0.000 0.814 161 P CB -0.087 31.370 31.700 -0.405 0.000 0.787 162 F N -1.218 118.585 119.950 -0.246 0.000 2.187 162 F HA -0.098 4.557 4.527 0.213 0.000 0.295 162 F C 2.348 177.988 175.800 -0.266 0.000 1.091 162 F CA 0.812 58.569 58.000 -0.405 0.000 1.308 162 F CB -1.496 36.892 39.000 -1.020 0.000 1.030 162 F HN -0.313 nan 8.300 nan 0.000 0.487 163 V N -0.159 119.738 119.914 -0.029 0.000 2.252 163 V HA -0.352 3.985 4.120 0.362 0.000 0.249 163 V C 2.307 178.394 176.094 -0.012 0.000 1.056 163 V CA 2.575 64.872 62.300 -0.006 0.000 1.022 163 V CB -1.233 30.600 31.823 0.016 0.000 0.641 163 V HN 0.380 nan 8.190 nan 0.000 0.445 164 T N 0.220 114.752 114.554 -0.037 0.000 2.759 164 T HA -0.203 4.364 4.350 0.362 0.000 0.269 164 T C 2.033 176.720 174.700 -0.021 0.000 1.042 164 T CA 1.571 63.655 62.100 -0.027 0.000 1.140 164 T CB -0.492 68.340 68.868 -0.061 0.000 0.864 164 T HN 0.604 nan 8.240 nan 0.000 0.455 165 A N 1.378 124.147 122.820 -0.086 0.000 1.865 165 A HA -0.059 4.478 4.320 0.362 0.000 0.217 165 A C 2.305 179.890 177.584 0.002 0.000 1.191 165 A CA 1.415 53.408 52.037 -0.073 0.000 0.623 165 A CB -0.881 18.040 19.000 -0.133 0.000 0.826 165 A HN 0.495 nan 8.150 nan 0.000 0.444 166 L N -0.859 120.366 121.223 0.004 0.000 2.093 166 L HA -0.169 4.388 4.340 0.362 0.000 0.208 166 L C 2.582 179.502 176.870 0.083 0.000 1.085 166 L CA 1.399 56.265 54.840 0.044 0.000 0.755 166 L CB -0.646 41.446 42.059 0.055 0.000 0.904 166 L HN 0.488 nan 8.230 nan 0.000 0.435 167 E N -0.540 119.704 120.200 0.073 0.000 2.085 167 E HA -0.282 4.285 4.350 0.362 0.000 0.194 167 E C 2.018 178.673 176.600 0.091 0.000 0.994 167 E CA 1.581 58.026 56.400 0.075 0.000 0.801 167 E CB -0.228 29.512 29.700 0.066 0.000 0.743 167 E HN 0.454 nan 8.360 nan 0.000 0.453 168 Y N 1.123 121.413 120.300 -0.017 0.000 2.242 168 Y HA -0.133 4.634 4.550 0.361 0.000 0.291 168 Y C 2.268 178.159 175.900 -0.014 0.000 1.137 168 Y CA 1.211 59.298 58.100 -0.022 0.000 1.181 168 Y CB -0.198 38.233 38.460 -0.047 0.000 0.989 168 Y HN -0.009 nan 8.280 nan 0.000 0.527 169 A N -0.719 122.145 122.820 0.073 0.000 1.898 169 A HA -0.183 4.355 4.320 0.362 0.000 0.216 169 A C 2.166 179.818 177.584 0.113 0.000 1.181 169 A CA 2.306 54.329 52.037 -0.024 0.000 0.620 169 A CB -1.307 17.541 19.000 -0.253 0.000 0.819 169 A HN 0.545 nan 8.150 nan 0.000 0.442 170 T N -4.626 110.025 114.554 0.162 0.000 3.060 170 T HA 0.184 4.751 4.350 0.362 0.000 0.249 170 T C 0.429 175.144 174.700 0.025 0.000 1.079 170 T CA 0.794 62.982 62.100 0.147 0.000 1.013 170 T CB 0.022 68.974 68.868 0.140 0.000 0.975 170 T HN 0.376 nan 8.240 nan 0.000 0.518 171 D N 1.943 122.321 120.400 -0.038 0.000 2.699 171 D HA -0.146 4.711 4.640 0.362 0.000 0.239 171 D C -0.101 176.188 176.300 -0.018 0.000 1.136 171 D CA 1.406 55.364 54.000 -0.069 0.000 0.668 171 D CB -1.442 39.303 40.800 -0.092 0.000 1.060 171 D HN 0.876 nan 8.370 nan 0.000 0.429 172 T N -2.162 112.397 114.554 0.009 0.000 2.900 172 T HA 0.571 5.138 4.350 0.362 0.000 0.303 172 T C -0.300 174.416 174.700 0.027 0.000 1.142 172 T CA -1.114 60.995 62.100 0.016 0.000 1.007 172 T CB 1.961 70.840 68.868 0.017 0.000 1.156 172 T HN 0.090 nan 8.240 nan 0.000 0.490 173 K N 1.392 121.808 120.400 0.026 0.000 2.205 173 K HA 0.632 5.169 4.320 0.362 0.000 0.279 173 K C 0.429 177.049 176.600 0.033 0.000 1.027 173 K CA -0.640 55.666 56.287 0.032 0.000 0.932 173 K CB 1.535 34.054 32.500 0.031 0.000 1.032 173 K HN 0.870 nan 8.250 nan 0.000 0.466 174 A N 2.250 125.093 122.820 0.037 0.000 2.445 174 A HA 0.113 4.651 4.320 0.362 0.000 0.242 174 A C 0.025 177.635 177.584 0.042 0.000 1.075 174 A CA -0.048 52.012 52.037 0.038 0.000 0.777 174 A CB 0.096 19.120 19.000 0.039 0.000 1.013 174 A HN 0.639 nan 8.150 nan 0.000 0.493 175 T N 2.225 116.805 114.554 0.043 0.000 2.738 175 T HA 0.373 4.940 4.350 0.362 0.000 0.293 175 T C -0.055 174.683 174.700 0.064 0.000 0.913 175 T CA 0.002 62.134 62.100 0.053 0.000 1.103 175 T CB -0.038 68.861 68.868 0.051 0.000 0.880 175 T HN 0.381 nan 8.240 nan 0.000 0.526 176 V N 5.549 125.507 119.914 0.073 0.000 2.383 176 V HA 0.161 4.498 4.120 0.362 0.000 0.275 176 V C 1.329 177.488 176.094 0.108 0.000 1.036 176 V CA -0.392 61.958 62.300 0.083 0.000 0.889 176 V CB 1.241 33.111 31.823 0.078 0.000 0.985 176 V HN 0.858 nan 8.190 nan 0.000 0.459 177 V N 2.297 122.283 119.914 0.120 0.000 3.125 177 V HA 0.389 4.726 4.120 0.362 0.000 0.249 177 V C 1.176 177.409 176.094 0.232 0.000 1.113 177 V CA 0.973 63.378 62.300 0.175 0.000 1.106 177 V CB -0.606 31.317 31.823 0.166 0.000 0.768 177 V HN 0.745 nan 8.190 nan 0.000 0.468 178 G N 0.376 109.239 108.800 0.105 0.000 2.535 178 G HA2 0.355 4.532 3.960 0.362 0.000 0.282 178 G HA3 0.355 4.532 3.960 0.362 0.000 0.282 178 G C -0.291 174.419 174.900 -0.318 0.000 1.350 178 G CA -0.865 44.155 45.100 -0.133 0.000 1.039 178 G HN 0.444 nan 8.290 nan 0.000 0.509 179 K N 0.827 120.794 120.400 -0.721 0.000 2.319 179 K HA 0.163 4.700 4.320 0.362 0.000 0.265 179 K C -1.686 174.831 176.600 -0.138 0.000 1.000 179 K CA -1.093 54.922 56.287 -0.454 0.000 0.943 179 K CB 1.255 33.463 32.500 -0.487 0.000 0.950 179 K HN 0.234 nan 8.250 nan 0.000 0.485 180 P HA 0.034 nan 4.420 nan 0.000 0.258 180 P C -0.762 176.733 177.300 0.326 0.000 1.416 180 P CA 0.149 63.377 63.100 0.214 0.000 0.927 180 P CB 0.376 32.167 31.700 0.151 0.000 1.444 181 E N 1.162 121.492 120.200 0.216 0.000 2.442 181 E HA -0.021 4.546 4.350 0.362 0.000 0.262 181 E C 1.243 178.075 176.600 0.387 0.000 1.004 181 E CA 0.180 56.724 56.400 0.240 0.000 0.928 181 E CB 0.893 30.702 29.700 0.183 0.000 0.937 181 E HN 0.206 nan 8.360 nan 0.000 0.446 182 K N 0.857 121.439 120.400 0.303 0.000 2.089 182 K HA -0.199 4.338 4.320 0.362 0.000 0.210 182 K C 1.946 178.723 176.600 0.294 0.000 1.048 182 K CA 2.156 58.623 56.287 0.299 0.000 0.926 182 K CB -0.353 32.241 32.500 0.156 0.000 0.714 182 K HN 0.660 nan 8.250 nan 0.000 0.448 183 T N -0.841 113.843 114.554 0.218 0.000 2.929 183 T HA -0.165 4.402 4.350 0.362 0.000 0.271 183 T C 1.633 176.438 174.700 0.175 0.000 1.085 183 T CA 0.771 62.969 62.100 0.165 0.000 1.125 183 T CB -0.377 68.573 68.868 0.137 0.000 0.874 183 T HN 0.185 nan 8.240 nan 0.000 0.494 184 F N 1.549 121.546 119.950 0.078 0.000 2.084 184 F HA 0.104 4.848 4.527 0.363 0.000 0.296 184 F C 1.645 177.385 175.800 -0.100 0.000 1.111 184 F CA 0.772 58.755 58.000 -0.028 0.000 1.224 184 F CB -0.438 38.400 39.000 -0.269 0.000 0.991 184 F HN 0.136 nan 8.300 nan 0.000 0.471 185 F N 0.280 120.294 119.950 0.107 0.000 2.259 185 F HA -0.087 4.657 4.527 0.362 0.000 0.298 185 F C 2.095 177.789 175.800 -0.176 0.000 1.088 185 F CA 0.934 58.911 58.000 -0.038 0.000 1.358 185 F CB -0.735 38.318 39.000 0.089 0.000 1.040 185 F HN -0.051 nan 8.300 nan 0.000 0.505 186 L N -0.596 120.656 121.223 0.048 0.000 2.109 186 L HA -0.105 4.452 4.340 0.362 0.000 0.207 186 L C 2.375 179.132 176.870 -0.188 0.000 1.086 186 L CA 0.917 55.730 54.840 -0.044 0.000 0.760 186 L CB -0.575 41.489 42.059 0.008 0.000 0.910 186 L HN 0.022 nan 8.230 nan 0.000 0.437 187 E N 0.663 120.703 120.200 -0.266 0.000 2.106 187 E HA -0.140 4.427 4.350 0.362 0.000 0.192 187 E C 2.350 178.345 176.600 -1.007 0.000 0.984 187 E CA 1.232 57.391 56.400 -0.403 0.000 0.806 187 E CB -0.199 29.433 29.700 -0.114 0.000 0.750 187 E HN 0.410 nan 8.360 nan 0.000 0.458 188 A N 1.014 123.011 122.820 -1.373 0.000 1.986 188 A HA -0.164 4.373 4.320 0.362 0.000 0.220 188 A C 2.221 179.382 177.584 -0.705 0.000 1.171 188 A CA 1.242 52.399 52.037 -1.467 0.000 0.640 188 A CB -0.576 17.884 19.000 -0.900 0.000 0.811 188 A HN 0.217 nan 8.150 nan 0.000 0.451 189 L N -1.352 119.611 121.223 -0.433 0.000 2.567 189 L HA 0.116 4.673 4.340 0.362 0.000 0.225 189 L C 1.357 178.103 176.870 -0.207 0.000 1.119 189 L CA -0.303 54.389 54.840 -0.248 0.000 0.871 189 L CB -0.177 41.792 42.059 -0.150 0.000 1.036 189 L HN 0.302 nan 8.230 nan 0.000 0.459 190 R N 1.104 121.457 120.500 -0.246 0.000 2.504 190 R HA 0.109 4.666 4.340 0.362 0.000 0.291 190 R C 1.141 177.367 176.300 -0.123 0.000 0.974 190 R CA 1.122 57.128 56.100 -0.157 0.000 1.077 190 R CB 0.144 30.359 30.300 -0.141 0.000 0.926 190 R HN 0.323 nan 8.270 nan 0.000 0.407 191 G N 2.326 111.079 108.800 -0.077 0.000 2.225 191 G HA2 -0.376 3.801 3.960 0.362 0.000 0.254 191 G HA3 -0.376 3.801 3.960 0.362 0.000 0.254 191 G C 0.771 175.640 174.900 -0.052 0.000 0.988 191 G CA 0.729 45.798 45.100 -0.053 0.000 0.625 191 G HN 0.738 nan 8.290 nan 0.000 0.527 192 T N -1.732 112.779 114.554 -0.070 0.000 3.043 192 T HA 0.390 4.957 4.350 0.362 0.000 0.263 192 T C 2.558 177.230 174.700 -0.046 0.000 1.094 192 T CA 1.737 63.801 62.100 -0.059 0.000 1.127 192 T CB -0.009 68.814 68.868 -0.076 0.000 0.905 192 T HN 2.258 nan 8.240 nan 0.000 0.490 193 G N 0.373 109.145 108.800 -0.046 0.000 2.148 193 G HA2 -0.242 3.935 3.960 0.362 0.000 0.254 193 G HA3 -0.242 3.935 3.960 0.362 0.000 0.254 193 G C 0.137 175.014 174.900 -0.038 0.000 0.981 193 G CA -0.055 45.023 45.100 -0.036 0.000 0.670 193 G HN 0.768 nan 8.290 nan 0.000 0.528 194 C N 0.855 120.126 119.300 -0.048 0.000 2.411 194 C HA 0.764 5.441 4.460 0.362 0.000 0.330 194 C C 0.349 175.309 174.990 -0.049 0.000 1.224 194 C CA -1.226 57.764 59.018 -0.047 0.000 1.770 194 C CB 1.670 29.379 27.740 -0.051 0.000 2.297 194 C HN 0.457 nan 8.230 nan 0.000 0.507 195 E N 2.269 122.444 120.200 -0.042 0.000 2.283 195 E HA 0.246 4.813 4.350 0.362 0.000 0.267 195 E C -1.722 174.853 176.600 -0.041 0.000 1.045 195 E CA -1.676 54.701 56.400 -0.039 0.000 0.884 195 E CB 0.833 30.514 29.700 -0.032 0.000 1.106 195 E HN 0.335 nan 8.360 nan 0.000 0.408 196 P HA -0.104 nan 4.420 nan 0.000 0.218 196 P C 0.456 177.726 177.300 -0.051 0.000 1.149 196 P CA 1.119 64.197 63.100 -0.038 0.000 0.817 196 P CB 0.356 32.039 31.700 -0.029 0.000 0.785 197 E N -0.180 119.991 120.200 -0.048 0.000 2.472 197 E HA -0.116 4.451 4.350 0.362 0.000 0.200 197 E C 0.939 177.503 176.600 -0.061 0.000 1.046 197 E CA 0.683 57.050 56.400 -0.056 0.000 0.871 197 E CB -0.589 29.084 29.700 -0.044 0.000 0.806 197 E HN 0.512 nan 8.360 nan 0.000 0.533 198 E N -0.308 119.860 120.200 -0.054 0.000 2.558 198 E HA 0.390 4.957 4.350 0.362 0.000 0.205 198 E C -0.188 176.379 176.600 -0.055 0.000 1.006 198 E CA -0.221 56.148 56.400 -0.052 0.000 0.961 198 E CB 1.005 30.680 29.700 -0.041 0.000 1.044 198 E HN 0.084 nan 8.360 nan 0.000 0.465 199 A N 0.773 123.555 122.820 -0.062 0.000 2.413 199 A HA 0.675 5.212 4.320 0.362 0.000 0.307 199 A C -0.717 176.827 177.584 -0.067 0.000 1.087 199 A CA -0.566 51.439 52.037 -0.054 0.000 0.750 199 A CB 1.863 20.839 19.000 -0.040 0.000 1.296 199 A HN 0.041 nan 8.150 nan 0.000 0.423 200 V N 1.461 121.349 119.914 -0.044 0.000 2.823 200 V HA 0.693 5.030 4.120 0.362 0.000 0.312 200 V C -0.633 175.473 176.094 0.020 0.000 1.072 200 V CA -0.472 61.807 62.300 -0.035 0.000 0.937 200 V CB 1.937 33.743 31.823 -0.028 0.000 1.013 200 V HN 1.008 nan 8.190 nan 0.000 0.430 201 M N 5.517 125.142 119.600 0.043 0.000 2.321 201 M HA 0.674 5.371 4.480 0.362 0.000 0.315 201 M C -1.552 174.819 176.300 0.118 0.000 1.052 201 M CA -0.015 55.349 55.300 0.106 0.000 0.936 201 M CB 1.405 34.081 32.600 0.127 0.000 1.639 201 M HN 0.485 nan 8.290 nan 0.000 0.433 202 I N 4.611 125.271 120.570 0.151 0.000 2.382 202 I HA 0.831 5.218 4.170 0.362 0.000 0.286 202 I C 0.212 176.428 176.117 0.166 0.000 1.002 202 I CA -0.606 60.797 61.300 0.172 0.000 1.135 202 I CB 1.564 39.717 38.000 0.254 0.000 1.288 202 I HN 0.873 nan 8.210 nan 0.000 0.448 203 G N 3.687 112.570 108.800 0.139 0.000 2.660 203 G HA2 0.298 4.475 3.960 0.362 0.000 0.290 203 G HA3 0.298 4.475 3.960 0.362 0.000 0.290 203 G C -0.478 174.486 174.900 0.105 0.000 1.432 203 G CA -0.450 44.720 45.100 0.118 0.000 0.807 203 G HN 0.605 nan 8.290 nan 0.000 0.485 204 D N -0.906 119.550 120.400 0.093 0.000 2.339 204 D HA 0.048 4.906 4.640 0.362 0.000 0.217 204 D C -0.401 175.983 176.300 0.139 0.000 1.050 204 D CA 0.055 54.127 54.000 0.120 0.000 0.856 204 D CB 0.845 41.705 40.800 0.100 0.000 0.922 204 D HN 0.201 nan 8.370 nan 0.000 0.518 205 D N 0.414 120.874 120.400 0.101 0.000 2.462 205 D HA 0.080 4.937 4.640 0.362 0.000 0.245 205 D C 0.664 177.009 176.300 0.075 0.000 1.122 205 D CA -0.681 53.364 54.000 0.074 0.000 0.864 205 D CB 1.339 42.160 40.800 0.034 0.000 1.098 205 D HN -0.079 nan 8.370 nan 0.000 0.541 206 C N 4.589 123.935 119.300 0.076 0.000 2.413 206 C HA -0.081 4.596 4.460 0.362 0.000 0.276 206 C C 2.390 177.407 174.990 0.045 0.000 1.248 206 C CA 0.843 59.902 59.018 0.068 0.000 1.742 206 C CB -0.620 27.156 27.740 0.061 0.000 2.017 206 C HN 0.647 nan 8.230 nan 0.000 0.481 207 R N 0.112 120.631 120.500 0.031 0.000 2.062 207 R HA -0.048 4.509 4.340 0.362 0.000 0.226 207 R C 1.897 178.224 176.300 0.045 0.000 1.125 207 R CA 1.615 57.730 56.100 0.025 0.000 0.966 207 R CB -0.450 29.855 30.300 0.009 0.000 0.861 207 R HN 0.545 nan 8.270 nan 0.000 0.433 208 D N 0.356 120.784 120.400 0.046 0.000 2.137 208 D HA -0.074 4.783 4.640 0.362 0.000 0.202 208 D C 1.278 177.681 176.300 0.172 0.000 0.970 208 D CA 1.121 55.162 54.000 0.068 0.000 0.837 208 D CB -0.025 40.768 40.800 -0.011 0.000 0.981 208 D HN 0.120 nan 8.370 nan 0.000 0.475 209 D N -0.049 120.437 120.400 0.143 0.000 2.154 209 D HA -0.040 4.817 4.640 0.362 0.000 0.211 209 D C 2.354 178.723 176.300 0.116 0.000 0.977 209 D CA 0.527 54.648 54.000 0.201 0.000 0.869 209 D CB -0.363 40.526 40.800 0.147 0.000 1.022 209 D HN 0.002 nan 8.370 nan 0.000 0.461 210 V N 1.127 121.077 119.914 0.059 0.000 2.302 210 V HA -0.010 4.327 4.120 0.362 0.000 0.243 210 V C 2.504 178.568 176.094 -0.050 0.000 1.036 210 V CA 1.880 64.184 62.300 0.006 0.000 1.020 210 V CB -1.107 30.739 31.823 0.039 0.000 0.657 210 V HN 0.228 nan 8.190 nan 0.000 0.453 211 G N 0.624 109.414 108.800 -0.017 0.000 2.586 211 G HA2 -0.260 3.917 3.960 0.362 0.000 0.218 211 G HA3 -0.260 3.917 3.960 0.362 0.000 0.218 211 G C 1.686 176.537 174.900 -0.081 0.000 1.216 211 G CA 1.317 46.401 45.100 -0.028 0.000 0.786 211 G HN 0.592 nan 8.290 nan 0.000 0.583 212 G N 1.095 109.861 108.800 -0.057 0.000 2.529 212 G HA2 -0.056 4.121 3.960 0.362 0.000 0.219 212 G HA3 -0.056 4.121 3.960 0.362 0.000 0.219 212 G C 2.091 176.606 174.900 -0.642 0.000 1.177 212 G CA 2.038 47.075 45.100 -0.105 0.000 0.773 212 G HN 0.818 nan 8.290 nan 0.000 0.573 213 A N 0.073 122.262 122.820 -1.052 0.000 1.855 213 A HA -0.057 4.480 4.320 0.362 0.000 0.215 213 A C 2.335 179.646 177.584 -0.454 0.000 1.191 213 A CA 1.926 53.296 52.037 -1.111 0.000 0.613 213 A CB -0.568 18.000 19.000 -0.720 0.000 0.829 213 A HN 0.438 nan 8.150 nan 0.000 0.442 214 Q N -0.477 119.163 119.800 -0.267 0.000 2.197 214 Q HA -0.219 4.338 4.340 0.362 0.000 0.207 214 Q C 1.101 177.029 176.000 -0.120 0.000 0.984 214 Q CA 1.483 57.201 55.803 -0.142 0.000 0.869 214 Q CB -0.250 28.445 28.738 -0.072 0.000 0.906 214 Q HN 0.576 nan 8.270 nan 0.000 0.426 215 D N -0.530 119.790 120.400 -0.134 0.000 2.350 215 D HA -0.105 4.752 4.640 0.362 0.000 0.216 215 D C 1.563 177.824 176.300 -0.066 0.000 0.968 215 D CA 0.847 54.800 54.000 -0.079 0.000 0.894 215 D CB 0.212 40.982 40.800 -0.051 0.000 0.909 215 D HN 0.281 nan 8.370 nan 0.000 0.520 216 V N -4.456 115.395 119.914 -0.105 0.000 3.621 216 V HA 0.556 4.893 4.120 0.362 0.000 0.285 216 V C 1.428 177.490 176.094 -0.054 0.000 1.346 216 V CA 0.603 62.873 62.300 -0.052 0.000 1.104 216 V CB 0.429 32.244 31.823 -0.013 0.000 0.913 216 V HN 0.162 nan 8.190 nan 0.000 0.432 217 G N -0.008 108.748 108.800 -0.074 0.000 2.211 217 G HA2 -0.205 3.972 3.960 0.362 0.000 0.201 217 G HA3 -0.205 3.972 3.960 0.362 0.000 0.201 217 G C 0.026 174.874 174.900 -0.086 0.000 0.997 217 G CA 0.074 45.134 45.100 -0.066 0.000 0.652 217 G HN 0.429 nan 8.290 nan 0.000 0.500 218 M N 0.967 120.502 119.600 -0.109 0.000 2.226 218 M HA 0.435 5.132 4.480 0.362 0.000 0.324 218 M C 0.758 176.980 176.300 -0.131 0.000 1.112 218 M CA 0.152 55.382 55.300 -0.117 0.000 1.176 218 M CB 0.626 33.151 32.600 -0.125 0.000 1.430 218 M HN 0.063 nan 8.290 nan 0.000 0.462 219 L N 1.244 122.369 121.223 -0.164 0.000 2.331 219 L HA 0.425 4.982 4.340 0.362 0.000 0.278 219 L C 0.629 177.454 176.870 -0.076 0.000 1.106 219 L CA -0.502 54.211 54.840 -0.212 0.000 0.824 219 L CB 0.654 42.396 42.059 -0.528 0.000 1.142 219 L HN 0.749 nan 8.230 nan 0.000 0.443 220 G N 4.246 113.062 108.800 0.027 0.000 2.368 220 G HA2 0.659 4.836 3.960 0.362 0.000 0.320 220 G HA3 0.659 4.836 3.960 0.362 0.000 0.320 220 G C -0.754 174.229 174.900 0.137 0.000 1.158 220 G CA -0.410 44.725 45.100 0.059 0.000 0.912 220 G HN 0.475 nan 8.290 nan 0.000 0.456 221 I N 2.548 123.188 120.570 0.116 0.000 2.382 221 I HA 0.186 4.573 4.170 0.362 0.000 0.285 221 I C -0.523 175.640 176.117 0.076 0.000 1.007 221 I CA -0.775 60.587 61.300 0.103 0.000 1.142 221 I CB 1.924 39.988 38.000 0.107 0.000 1.289 221 I HN 0.234 nan 8.210 nan 0.000 0.453 222 L N 9.251 130.503 121.223 0.048 0.000 2.313 222 L HA 0.381 4.938 4.340 0.362 0.000 0.282 222 L C -0.000 176.857 176.870 -0.022 0.000 1.092 222 L CA -0.011 54.856 54.840 0.045 0.000 0.831 222 L CB 1.076 43.177 42.059 0.070 0.000 1.159 222 L HN 0.417 nan 8.230 nan 0.000 0.442 223 V N 1.982 121.891 119.914 -0.008 0.000 2.716 223 V HA 0.738 5.075 4.120 0.362 0.000 0.304 223 V C 0.556 176.514 176.094 -0.227 0.000 1.053 223 V CA -0.260 61.997 62.300 -0.071 0.000 0.984 223 V CB 0.872 32.724 31.823 0.049 0.000 1.021 223 V HN 0.771 nan 8.190 nan 0.000 0.467 224 K N 1.300 121.476 120.400 -0.373 0.000 2.811 224 K HA 0.518 5.055 4.320 0.362 0.000 0.217 224 K C 0.493 176.980 176.600 -0.189 0.000 1.115 224 K CA 0.297 56.153 56.287 -0.718 0.000 1.179 224 K CB -0.807 31.159 32.500 -0.892 0.000 0.994 224 K HN 1.138 nan 8.250 nan 0.000 0.464 225 T N -4.795 109.742 114.554 -0.029 0.000 2.938 225 T HA 0.736 5.303 4.350 0.362 0.000 0.285 225 T C 1.276 176.035 174.700 0.099 0.000 1.028 225 T CA 0.141 62.274 62.100 0.055 0.000 1.005 225 T CB 1.488 70.390 68.868 0.058 0.000 1.157 225 T HN 1.243 nan 8.240 nan 0.000 0.550 226 G N 0.772 109.618 108.800 0.077 0.000 2.596 226 G HA2 -0.265 3.912 3.960 0.362 0.000 0.304 226 G HA3 -0.265 3.912 3.960 0.362 0.000 0.304 226 G C 1.184 176.135 174.900 0.084 0.000 1.189 226 G CA 1.708 46.844 45.100 0.059 0.000 0.986 226 G HN 1.499 nan 8.290 nan 0.000 0.548 227 K N -0.578 119.869 120.400 0.078 0.000 2.365 227 K HA 0.309 4.846 4.320 0.362 0.000 0.199 227 K C 1.316 177.971 176.600 0.091 0.000 1.045 227 K CA 1.537 57.867 56.287 0.072 0.000 0.962 227 K CB -0.524 32.006 32.500 0.049 0.000 0.759 227 K HN 1.337 nan 8.250 nan 0.000 0.469 228 Y N 2.485 122.794 120.300 0.015 0.000 2.717 228 Y HA 0.130 4.897 4.550 0.362 0.000 0.330 228 Y C 0.188 176.096 175.900 0.014 0.000 1.217 228 Y CA -0.285 57.824 58.100 0.015 0.000 1.506 228 Y CB 0.548 39.017 38.460 0.016 0.000 1.268 228 Y HN 0.173 nan 8.280 nan 0.000 0.561 229 R N 4.513 124.606 120.500 -0.678 0.000 2.803 229 R HA 0.577 5.134 4.340 0.362 0.000 0.276 229 R C -0.591 175.211 176.300 -0.831 0.000 0.978 229 R CA -0.666 55.124 56.100 -0.517 0.000 0.939 229 R CB 1.428 31.587 30.300 -0.235 0.000 1.179 229 R HN 0.867 nan 8.270 nan 0.000 0.472 230 A N 0.951 123.570 122.820 -0.334 0.000 2.598 230 A HA 0.065 4.602 4.320 0.362 0.000 0.239 230 A C 0.613 178.095 177.584 -0.170 0.000 1.032 230 A CA 1.165 53.119 52.037 -0.139 0.000 0.760 230 A CB -0.155 18.840 19.000 -0.010 0.000 0.946 230 A HN 0.853 nan 8.150 nan 0.000 0.512 231 S N 0.956 116.618 115.700 -0.063 0.000 3.084 231 S HA -0.180 4.507 4.470 0.362 0.000 0.277 231 S C 0.799 175.352 174.600 -0.079 0.000 1.295 231 S CA 1.186 59.363 58.200 -0.040 0.000 1.170 231 S CB -1.443 61.736 63.200 -0.035 0.000 1.412 231 S HN 0.923 nan 8.310 nan 0.000 0.669 232 D N 1.628 121.902 120.400 -0.209 0.000 2.265 232 D HA -0.089 4.768 4.640 0.362 0.000 0.208 232 D C 1.746 178.047 176.300 0.002 0.000 0.977 232 D CA 1.525 55.430 54.000 -0.159 0.000 0.871 232 D CB -0.225 40.381 40.800 -0.323 0.000 0.925 232 D HN 0.836 nan 8.370 nan 0.000 0.485 233 E N 0.743 120.993 120.200 0.084 0.000 2.118 233 E HA -0.193 4.374 4.350 0.362 0.000 0.195 233 E C 1.251 177.874 176.600 0.039 0.000 0.992 233 E CA 0.975 57.430 56.400 0.093 0.000 0.804 233 E CB -0.368 29.394 29.700 0.104 0.000 0.741 233 E HN 0.536 nan 8.360 nan 0.000 0.458 234 E N 1.130 121.342 120.200 0.020 0.000 2.437 234 E HA 0.071 4.638 4.350 0.362 0.000 0.189 234 E C 1.074 177.675 176.600 0.001 0.000 1.054 234 E CA -0.038 56.367 56.400 0.008 0.000 0.874 234 E CB 0.082 29.784 29.700 0.003 0.000 1.011 234 E HN 0.163 nan 8.360 nan 0.000 0.474 235 K N 1.192 121.591 120.400 -0.001 0.000 2.432 235 K HA 0.097 4.634 4.320 0.362 0.000 0.196 235 K C 1.007 177.608 176.600 0.002 0.000 1.038 235 K CA 0.380 56.664 56.287 -0.005 0.000 0.986 235 K CB -0.024 32.468 32.500 -0.013 0.000 0.782 235 K HN 0.334 nan 8.250 nan 0.000 0.485 236 I N -2.885 117.690 120.570 0.008 0.000 2.646 236 I HA 0.362 4.749 4.170 0.362 0.000 0.299 236 I C -1.117 175.004 176.117 0.007 0.000 1.036 236 I CA -0.912 60.393 61.300 0.008 0.000 1.074 236 I CB 1.936 39.943 38.000 0.010 0.000 1.258 236 I HN -0.196 nan 8.210 nan 0.000 0.430 237 N N 4.909 123.612 118.700 0.005 0.000 2.410 237 N HA 0.524 5.481 4.740 0.362 0.000 0.287 237 N C -2.595 172.917 175.510 0.003 0.000 1.044 237 N CA -1.103 51.949 53.050 0.004 0.000 0.881 237 N CB 1.981 40.470 38.487 0.003 0.000 1.405 237 N HN 0.583 nan 8.380 nan 0.000 0.490 238 P HA 0.221 nan 4.420 nan 0.000 0.269 238 P C -2.496 174.810 177.300 0.010 0.000 1.217 238 P CA -0.664 62.441 63.100 0.007 0.000 0.783 238 P CB -0.085 31.622 31.700 0.012 0.000 0.898 239 P HA 0.137 nan 4.420 nan 0.000 0.272 239 P C -2.524 174.786 177.300 0.017 0.000 1.254 239 P CA -1.136 61.969 63.100 0.009 0.000 0.795 239 P CB -0.994 30.705 31.700 -0.002 0.000 1.022 240 P HA -0.034 nan 4.420 nan 0.000 0.267 240 P C 0.772 178.090 177.300 0.030 0.000 1.200 240 P CA 0.161 63.282 63.100 0.036 0.000 0.772 240 P CB -0.069 31.649 31.700 0.029 0.000 0.855 241 Y N 3.787 124.067 120.300 -0.033 0.000 2.139 241 Y HA -0.091 4.676 4.550 0.361 0.000 0.282 241 Y C 0.432 176.293 175.900 -0.065 0.000 1.179 241 Y CA 1.613 59.689 58.100 -0.041 0.000 1.161 241 Y CB -0.016 38.422 38.460 -0.036 0.000 0.970 241 Y HN 0.227 nan 8.280 nan 0.000 0.511 242 L N -0.313 120.767 121.223 -0.240 0.000 2.472 242 L HA 0.565 5.122 4.340 0.362 0.000 0.260 242 L C -0.943 175.835 176.870 -0.153 0.000 0.963 242 L CA -0.314 54.318 54.840 -0.346 0.000 0.829 242 L CB 1.638 43.400 42.059 -0.496 0.000 1.348 242 L HN 0.108 nan 8.230 nan 0.000 0.408 243 T N 2.940 117.398 114.554 -0.159 0.000 2.788 243 T HA 0.526 5.093 4.350 0.362 0.000 0.296 243 T C -0.341 174.270 174.700 -0.149 0.000 1.009 243 T CA -0.155 61.873 62.100 -0.120 0.000 0.949 243 T CB 0.594 69.411 68.868 -0.084 0.000 0.946 243 T HN 0.861 nan 8.240 nan 0.000 0.453 244 C N 2.270 121.487 119.300 -0.140 0.000 2.407 244 C HA 0.409 5.086 4.460 0.362 0.000 0.366 244 C C 1.876 176.756 174.990 -0.185 0.000 1.213 244 C CA -0.755 58.188 59.018 -0.125 0.000 2.011 244 C CB 1.462 29.179 27.740 -0.038 0.000 2.306 244 C HN 0.831 nan 8.230 nan 0.000 0.527 245 E N 0.729 120.786 120.200 -0.238 0.000 2.285 245 E HA 0.018 4.585 4.350 0.362 0.000 0.194 245 E C 0.589 177.116 176.600 -0.121 0.000 0.997 245 E CA 0.769 57.007 56.400 -0.270 0.000 0.845 245 E CB 0.077 29.513 29.700 -0.441 0.000 0.782 245 E HN 0.820 nan 8.360 nan 0.000 0.491 246 S N -1.820 113.889 115.700 0.016 0.000 2.633 246 S HA 0.131 4.818 4.470 0.362 0.000 0.271 246 S C 0.319 175.052 174.600 0.222 0.000 1.112 246 S CA -0.642 57.646 58.200 0.147 0.000 0.828 246 S CB -0.067 63.260 63.200 0.211 0.000 1.086 246 S HN -0.041 nan 8.310 nan 0.000 0.461 247 F N 2.482 122.495 119.950 0.106 0.000 2.063 247 F HA 0.069 4.813 4.527 0.363 0.000 0.298 247 F C -1.148 174.723 175.800 0.118 0.000 1.109 247 F CA 2.368 60.434 58.000 0.110 0.000 1.212 247 F CB -1.587 37.483 39.000 0.117 0.000 0.973 247 F HN 0.508 nan 8.300 nan 0.000 0.480 248 P HA -0.202 nan 4.420 nan 0.000 0.216 248 P C 1.134 178.327 177.300 -0.178 0.000 1.157 248 P CA 2.420 65.450 63.100 -0.116 0.000 0.880 248 P CB -0.218 31.485 31.700 0.005 0.000 0.791 249 H N -1.124 117.916 119.070 -0.050 0.000 2.357 249 H HA -0.009 4.764 4.556 0.362 0.000 0.301 249 H C 2.002 177.311 175.328 -0.033 0.000 1.082 249 H CA 1.635 57.666 56.048 -0.028 0.000 1.342 249 H CB -0.877 28.881 29.762 -0.007 0.000 1.389 249 H HN 0.018 nan 8.280 nan 0.000 0.511 250 A N 0.334 123.184 122.820 0.050 0.000 1.917 250 A HA -0.187 4.350 4.320 0.362 0.000 0.219 250 A C 2.567 180.115 177.584 -0.061 0.000 1.182 250 A CA 1.964 54.003 52.037 0.004 0.000 0.633 250 A CB -0.958 18.037 19.000 -0.008 0.000 0.819 250 A HN 0.263 nan 8.150 nan 0.000 0.448 251 V N -0.124 119.635 119.914 -0.259 0.000 2.358 251 V HA -0.241 4.096 4.120 0.362 0.000 0.246 251 V C 2.359 178.384 176.094 -0.116 0.000 1.047 251 V CA 2.241 64.387 62.300 -0.256 0.000 1.035 251 V CB -1.014 30.551 31.823 -0.430 0.000 0.658 251 V HN 0.656 nan 8.190 nan 0.000 0.452 252 D N -2.025 118.311 120.400 -0.105 0.000 2.123 252 D HA -0.215 4.642 4.640 0.362 0.000 0.196 252 D C 2.139 178.411 176.300 -0.047 0.000 0.992 252 D CA 1.317 55.266 54.000 -0.085 0.000 0.833 252 D CB -0.367 40.370 40.800 -0.105 0.000 0.954 252 D HN 0.677 nan 8.370 nan 0.000 0.455 253 H N -0.217 118.833 119.070 -0.033 0.000 2.357 253 H HA -0.009 4.764 4.556 0.362 0.000 0.301 253 H C 2.456 177.817 175.328 0.054 0.000 1.082 253 H CA 1.121 57.197 56.048 0.046 0.000 1.342 253 H CB -0.279 29.562 29.762 0.132 0.000 1.389 253 H HN 0.299 nan 8.280 nan 0.000 0.511 254 I N 0.605 121.265 120.570 0.149 0.000 2.208 254 I HA -0.315 4.072 4.170 0.362 0.000 0.245 254 I C 2.594 178.706 176.117 -0.007 0.000 1.097 254 I CA 0.892 62.244 61.300 0.088 0.000 1.363 254 I CB -0.203 37.829 38.000 0.054 0.000 1.051 254 I HN 0.196 nan 8.210 nan 0.000 0.413 255 L N 0.238 121.428 121.223 -0.055 0.000 2.027 255 L HA -0.238 4.319 4.340 0.362 0.000 0.206 255 L C 3.080 179.876 176.870 -0.124 0.000 1.074 255 L CA 1.813 56.607 54.840 -0.076 0.000 0.745 255 L CB -1.195 40.818 42.059 -0.077 0.000 0.898 255 L HN 0.330 nan 8.230 nan 0.000 0.433 256 Q N -0.834 118.827 119.800 -0.231 0.000 2.435 256 Q HA -0.124 4.433 4.340 0.362 0.000 0.207 256 Q C 1.534 177.272 176.000 -0.438 0.000 0.956 256 Q CA 1.564 57.147 55.803 -0.368 0.000 0.917 256 Q CB -0.666 27.756 28.738 -0.528 0.000 0.997 256 Q HN 0.717 nan 8.270 nan 0.000 0.497 257 H N -2.167 116.804 119.070 -0.164 0.000 2.176 257 H HA 0.363 5.136 4.556 0.362 0.000 0.228 257 H C 1.808 177.106 175.328 -0.050 0.000 0.879 257 H CA 0.247 56.203 56.048 -0.155 0.000 1.027 257 H CB 0.932 30.482 29.762 -0.353 0.000 1.356 257 H HN 0.262 nan 8.280 nan 0.000 0.425 258 L N 1.099 122.384 121.223 0.105 0.000 2.354 258 L HA 0.201 4.758 4.340 0.362 0.000 0.212 258 L C 0.775 177.661 176.870 0.027 0.000 1.091 258 L CA -0.078 54.806 54.840 0.074 0.000 0.828 258 L CB 0.127 42.234 42.059 0.080 0.000 0.973 258 L HN 0.128 nan 8.230 nan 0.000 0.461 259 L N 0.664 121.894 121.223 0.011 0.000 2.315 259 L HA 0.766 5.323 4.340 0.362 0.000 0.283 259 L C 0.545 177.412 176.870 -0.004 0.000 1.089 259 L CA -0.084 54.755 54.840 -0.002 0.000 0.833 259 L CB -0.544 41.509 42.059 -0.010 0.000 1.170 259 L HN 0.196 nan 8.230 nan 0.000 0.442 260 A N 0.000 122.818 122.820 -0.003 0.000 2.254 260 A HA 0.000 4.537 4.320 0.362 0.000 0.244 260 A CA 0.000 52.035 52.037 -0.003 0.000 0.836 260 A CB 0.000 18.999 19.000 -0.001 0.000 0.831 260 A HN 0.000 nan 8.150 nan 0.000 0.486