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 3ego_1_A DATA FIRST_RESID 0 DATA SEQUENCE SLKIGIIGGG SVGLLCAYYL SLYHDVTVVT RRQEQAAAIQ SEGIRLYKGG DATA SEQUENCE EEFRADCSAD TSINSDFDLL VVTVKQHQLQ SVFSSLERIG KTNILFLQNG DATA SEQUENCE MGHIHDLKDW HVGHSIYVGI VEHGAVRKSD TAVDHTGLGA IKWSAFDDAE DATA SEQUENCE PDRLNILFQH NHSDFPIYYE TDWYRLLTGK LIVNACINPL TALLQVKNGE DATA SEQUENCE LLTTPAYLAF MKLVFQEACR ILKLENEEKA WERVQAVCGQ TKENRSSMLV DATA SEQUENCE DVIGGRQTEA DAIIGYLLKE ASLQGLDAVH LEFLYGSIKA LE 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 0 S HA 0.000 nan 4.470 nan 0.000 0.327 0 S C 0.000 174.660 174.600 0.100 0.000 1.055 0 S CA 0.000 58.253 58.200 0.089 0.000 1.107 0 S CB 0.000 63.270 63.200 0.117 0.000 0.593 1 L N 1.583 122.905 121.223 0.165 0.000 2.436 1 L HA 0.511 4.851 4.340 0.001 0.000 0.265 1 L C 0.095 177.006 176.870 0.069 0.000 1.168 1 L CA 0.563 55.448 54.840 0.075 0.000 0.815 1 L CB 0.120 42.168 42.059 -0.018 0.000 1.109 1 L HN 0.660 nan 8.230 nan 0.000 0.462 2 K N 3.714 124.140 120.400 0.044 0.000 2.265 2 K HA 0.603 4.924 4.320 0.001 0.000 0.267 2 K C -1.076 175.637 176.600 0.189 0.000 0.994 2 K CA -0.214 56.159 56.287 0.144 0.000 0.860 2 K CB 1.400 33.981 32.500 0.135 0.000 1.099 2 K HN 0.387 nan 8.250 nan 0.000 0.448 3 I N 1.768 122.414 120.570 0.127 0.000 2.406 3 I HA 0.305 4.476 4.170 0.001 0.000 0.290 3 I C 0.311 176.237 176.117 -0.319 0.000 0.999 3 I CA -0.826 60.439 61.300 -0.058 0.000 1.124 3 I CB 2.068 40.008 38.000 -0.100 0.000 1.289 3 I HN 0.661 nan 8.210 nan 0.000 0.441 4 G N 7.173 115.453 108.800 -0.866 0.000 2.335 4 G HA2 0.573 4.533 3.960 0.001 0.000 0.316 4 G HA3 0.573 4.533 3.960 0.001 0.000 0.316 4 G C -0.438 174.124 174.900 -0.562 0.000 1.129 4 G CA -0.396 44.003 45.100 -1.168 0.000 0.899 4 G HN 0.367 nan 8.290 nan 0.000 0.448 5 I N 4.059 124.409 120.570 -0.367 0.000 2.304 5 I HA 0.203 4.373 4.170 0.001 0.000 0.291 5 I C -0.120 175.865 176.117 -0.219 0.000 1.018 5 I CA -0.852 60.309 61.300 -0.231 0.000 1.260 5 I CB 1.349 39.263 38.000 -0.143 0.000 1.390 5 I HN 0.221 nan 8.210 nan 0.000 0.475 6 I N 5.411 125.852 120.570 -0.215 0.000 2.291 6 I HA 0.522 4.692 4.170 0.001 0.000 0.292 6 I C 0.786 176.819 176.117 -0.139 0.000 1.064 6 I CA 0.040 61.231 61.300 -0.181 0.000 1.269 6 I CB 0.180 38.058 38.000 -0.204 0.000 1.418 6 I HN 0.777 nan 8.210 nan 0.000 0.485 7 G N 3.988 112.724 108.800 -0.105 0.000 3.014 7 G HA2 0.097 4.058 3.960 0.001 0.000 0.683 7 G HA3 0.097 4.058 3.960 0.001 0.000 0.683 7 G C 0.001 174.864 174.900 -0.061 0.000 1.271 7 G CA -0.510 44.543 45.100 -0.079 0.000 0.843 7 G HN 0.928 nan 8.290 nan 0.000 0.612 8 G N 0.404 109.178 108.800 -0.043 0.000 3.805 8 G HA2 0.659 4.620 3.960 0.001 0.000 0.290 8 G HA3 0.659 4.620 3.960 0.001 0.000 0.290 8 G C 0.913 175.800 174.900 -0.020 0.000 1.077 8 G CA 1.006 46.087 45.100 -0.032 0.000 0.852 8 G HN 1.303 nan 8.290 nan 0.000 0.531 9 G N 0.109 108.896 108.800 -0.021 0.000 2.553 9 G HA2 0.335 4.296 3.960 0.001 0.000 0.278 9 G HA3 0.335 4.296 3.960 0.001 0.000 0.278 9 G C 1.231 176.128 174.900 -0.005 0.000 1.349 9 G CA 0.428 45.522 45.100 -0.010 0.000 1.037 9 G HN 0.136 nan 8.290 nan 0.000 0.508 10 S N -1.347 114.356 115.700 0.005 0.000 2.368 10 S HA -0.194 4.277 4.470 0.001 0.000 0.226 10 S C 2.588 177.198 174.600 0.017 0.000 1.044 10 S CA 1.593 59.801 58.200 0.014 0.000 1.062 10 S CB -0.450 62.766 63.200 0.027 0.000 0.931 10 S HN 0.330 nan 8.310 nan 0.000 0.440 11 V N 1.518 121.445 119.914 0.023 0.000 2.358 11 V HA -0.117 4.004 4.120 0.001 0.000 0.246 11 V C 2.649 178.758 176.094 0.024 0.000 1.047 11 V CA 1.850 64.173 62.300 0.038 0.000 1.035 11 V CB -1.606 30.242 31.823 0.041 0.000 0.658 11 V HN 0.596 nan 8.190 nan 0.000 0.452 12 G N 0.087 108.884 108.800 -0.004 0.000 2.446 12 G HA2 -0.238 3.722 3.960 0.001 0.000 0.217 12 G HA3 -0.238 3.722 3.960 0.001 0.000 0.217 12 G C 1.585 176.470 174.900 -0.025 0.000 1.168 12 G CA 1.151 46.237 45.100 -0.023 0.000 0.771 12 G HN 0.468 nan 8.290 nan 0.000 0.551 13 L N -0.403 120.808 121.223 -0.020 0.000 2.093 13 L HA -0.002 4.338 4.340 0.001 0.000 0.208 13 L C 2.716 179.565 176.870 -0.036 0.000 1.085 13 L CA 0.496 55.322 54.840 -0.024 0.000 0.755 13 L CB -0.452 41.599 42.059 -0.014 0.000 0.904 13 L HN 0.231 nan 8.230 nan 0.000 0.435 14 L N -0.450 120.754 121.223 -0.033 0.000 2.017 14 L HA -0.233 4.108 4.340 0.001 0.000 0.208 14 L C 2.562 179.377 176.870 -0.092 0.000 1.073 14 L CA 1.833 56.638 54.840 -0.059 0.000 0.745 14 L CB -0.458 41.575 42.059 -0.043 0.000 0.894 14 L HN 0.252 nan 8.230 nan 0.000 0.432 15 C N -0.572 118.716 119.300 -0.020 0.000 2.440 15 C HA -0.063 4.398 4.460 0.001 0.000 0.278 15 C C 3.007 177.904 174.990 -0.155 0.000 1.295 15 C CA 0.534 59.526 59.018 -0.044 0.000 1.738 15 C CB -1.577 26.237 27.740 0.124 0.000 1.987 15 C HN 0.726 nan 8.230 nan 0.000 0.492 16 A N -0.539 122.222 122.820 -0.099 0.000 1.902 16 A HA -0.222 4.098 4.320 0.001 0.000 0.217 16 A C 1.983 179.466 177.584 -0.167 0.000 1.181 16 A CA 1.813 53.787 52.037 -0.104 0.000 0.623 16 A CB -1.007 17.951 19.000 -0.070 0.000 0.818 16 A HN 0.659 nan 8.150 nan 0.000 0.443 17 Y N -0.927 119.203 120.300 -0.284 0.000 2.097 17 Y HA -0.296 4.255 4.550 0.001 0.000 0.282 17 Y C 2.178 177.797 175.900 -0.469 0.000 1.152 17 Y CA 2.170 60.033 58.100 -0.396 0.000 1.136 17 Y CB -0.553 37.585 38.460 -0.536 0.000 0.975 17 Y HN 0.390 nan 8.280 nan 0.000 0.498 18 Y N -0.618 119.304 120.300 -0.629 0.000 2.337 18 Y HA -0.124 4.427 4.550 0.001 0.000 0.293 18 Y C 2.262 177.883 175.900 -0.465 0.000 1.123 18 Y CA 1.065 58.714 58.100 -0.752 0.000 1.201 18 Y CB -0.134 37.510 38.460 -1.359 0.000 1.011 18 Y HN 0.092 nan 8.280 nan 0.000 0.545 19 L N -0.641 120.456 121.223 -0.210 0.000 2.217 19 L HA -0.160 4.180 4.340 0.001 0.000 0.211 19 L C 2.534 179.430 176.870 0.043 0.000 1.107 19 L CA 1.198 56.087 54.840 0.081 0.000 0.783 19 L CB -0.618 41.529 42.059 0.147 0.000 0.919 19 L HN 0.241 nan 8.230 nan 0.000 0.442 20 S N 0.303 115.917 115.700 -0.142 0.000 2.440 20 S HA -0.149 4.322 4.470 0.001 0.000 0.238 20 S C 1.841 176.287 174.600 -0.256 0.000 1.010 20 S CA 0.839 58.934 58.200 -0.176 0.000 0.972 20 S CB -0.584 62.465 63.200 -0.252 0.000 0.774 20 S HN 0.442 nan 8.310 nan 0.000 0.501 21 L N -1.329 119.683 121.223 -0.352 0.000 2.362 21 L HA 0.048 4.388 4.340 0.001 0.000 0.219 21 L C 1.621 178.057 176.870 -0.724 0.000 1.134 21 L CA 1.100 55.628 54.840 -0.520 0.000 0.807 21 L CB -0.406 41.321 42.059 -0.553 0.000 0.927 21 L HN 0.371 nan 8.230 nan 0.000 0.447 22 Y N -3.497 116.671 120.300 -0.220 0.000 2.425 22 Y HA 0.276 4.827 4.550 0.001 0.000 0.261 22 Y C 0.891 176.469 175.900 -0.537 0.000 1.084 22 Y CA -0.550 57.318 58.100 -0.388 0.000 1.248 22 Y CB 0.701 38.862 38.460 -0.497 0.000 1.270 22 Y HN 0.046 nan 8.280 nan 0.000 0.524 23 H N -0.887 118.239 119.070 0.094 0.000 2.960 23 H HA 0.263 4.820 4.556 0.001 0.000 0.338 23 H C -1.276 174.061 175.328 0.015 0.000 1.261 23 H CA -1.000 55.086 56.048 0.063 0.000 1.136 23 H CB 1.245 31.053 29.762 0.077 0.000 1.875 23 H HN -0.143 nan 8.280 nan 0.000 0.550 24 D N 1.660 122.166 120.400 0.177 0.000 2.336 24 D HA 0.242 4.882 4.640 0.001 0.000 0.249 24 D C -0.180 176.187 176.300 0.111 0.000 1.213 24 D CA -0.034 54.028 54.000 0.105 0.000 0.870 24 D CB 0.928 41.781 40.800 0.089 0.000 1.076 24 D HN 0.071 nan 8.370 nan 0.000 0.483 25 V N 2.679 122.630 119.914 0.063 0.000 2.513 25 V HA 0.474 4.594 4.120 0.001 0.000 0.299 25 V C 0.417 176.529 176.094 0.030 0.000 1.035 25 V CA -0.521 61.795 62.300 0.027 0.000 0.889 25 V CB 2.150 33.959 31.823 -0.022 0.000 0.988 25 V HN 0.454 nan 8.190 nan 0.000 0.440 26 T N 3.332 117.889 114.554 0.005 0.000 2.824 26 T HA 0.515 4.865 4.350 0.001 0.000 0.282 26 T C -0.465 174.173 174.700 -0.104 0.000 0.993 26 T CA -0.449 61.652 62.100 0.003 0.000 0.967 26 T CB 1.734 70.685 68.868 0.138 0.000 0.960 26 T HN 0.322 nan 8.240 nan 0.000 0.441 27 V N 3.692 123.567 119.914 -0.065 0.000 2.406 27 V HA 0.280 4.401 4.120 0.001 0.000 0.272 27 V C 0.091 176.146 176.094 -0.066 0.000 1.043 27 V CA -0.624 61.627 62.300 -0.082 0.000 0.915 27 V CB 1.309 33.100 31.823 -0.054 0.000 0.988 27 V HN 0.724 nan 8.190 nan 0.000 0.466 28 V N 5.487 125.344 119.914 -0.095 0.000 2.334 28 V HA 0.379 4.499 4.120 0.001 0.000 0.267 28 V C 0.550 176.612 176.094 -0.053 0.000 1.040 28 V CA -0.281 61.982 62.300 -0.061 0.000 0.866 28 V CB 1.232 33.007 31.823 -0.080 0.000 1.019 28 V HN 1.036 nan 8.190 nan 0.000 0.468 29 T N 1.699 116.235 114.554 -0.030 0.000 2.888 29 T HA 0.468 4.819 4.350 0.001 0.000 0.284 29 T C 0.969 175.660 174.700 -0.015 0.000 1.017 29 T CA -0.785 61.300 62.100 -0.025 0.000 1.022 29 T CB 1.781 70.639 68.868 -0.017 0.000 1.013 29 T HN 0.684 nan 8.240 nan 0.000 0.465 30 R N 1.549 122.041 120.500 -0.014 0.000 2.148 30 R HA 0.090 4.431 4.340 0.001 0.000 0.223 30 R C 0.433 176.734 176.300 0.001 0.000 1.088 30 R CA 0.302 56.400 56.100 -0.005 0.000 0.985 30 R CB -0.051 30.247 30.300 -0.003 0.000 0.880 30 R HN 0.520 nan 8.270 nan 0.000 0.451 31 R N 1.359 121.859 120.500 -0.000 0.000 2.229 31 R HA 0.096 4.437 4.340 0.001 0.000 0.328 31 R C 0.255 176.556 176.300 0.002 0.000 1.009 31 R CA -0.355 55.746 56.100 0.002 0.000 0.864 31 R CB 1.361 31.662 30.300 0.002 0.000 1.085 31 R HN 0.173 nan 8.270 nan 0.000 0.453 32 Q N 2.346 122.149 119.800 0.004 0.000 2.248 32 Q HA -0.252 4.089 4.340 0.001 0.000 0.208 32 Q C 1.097 177.099 176.000 0.004 0.000 0.984 32 Q CA 2.157 57.963 55.803 0.005 0.000 0.875 32 Q CB 0.275 29.017 28.738 0.007 0.000 0.910 32 Q HN 0.718 nan 8.270 nan 0.000 0.433 33 E N -0.413 119.788 120.200 0.003 0.000 2.106 33 E HA -0.265 4.085 4.350 0.001 0.000 0.192 33 E C 1.934 178.535 176.600 0.002 0.000 0.984 33 E CA 1.165 57.567 56.400 0.002 0.000 0.806 33 E CB -0.300 29.401 29.700 0.002 0.000 0.750 33 E HN 0.436 nan 8.360 nan 0.000 0.458 34 Q N 1.051 120.851 119.800 0.001 0.000 2.049 34 Q HA -0.120 4.220 4.340 0.001 0.000 0.198 34 Q C 2.299 178.299 176.000 -0.001 0.000 0.971 34 Q CA 1.362 57.164 55.803 -0.001 0.000 0.833 34 Q CB -0.239 28.497 28.738 -0.003 0.000 0.896 34 Q HN 0.343 nan 8.270 nan 0.000 0.434 35 A N 0.947 123.767 122.820 -0.001 0.000 1.917 35 A HA -0.202 4.119 4.320 0.001 0.000 0.219 35 A C 2.280 179.865 177.584 0.003 0.000 1.182 35 A CA 1.931 53.968 52.037 0.001 0.000 0.633 35 A CB -1.064 17.939 19.000 0.004 0.000 0.819 35 A HN 0.581 nan 8.150 nan 0.000 0.448 36 A N -0.428 122.394 122.820 0.003 0.000 1.898 36 A HA 0.211 4.531 4.320 0.001 0.000 0.216 36 A C 2.479 180.064 177.584 0.002 0.000 1.181 36 A CA 1.969 54.008 52.037 0.003 0.000 0.620 36 A CB -0.913 18.089 19.000 0.003 0.000 0.819 36 A HN 1.074 nan 8.150 nan 0.000 0.442 37 A N -0.362 122.459 122.820 0.002 0.000 1.968 37 A HA 0.027 4.347 4.320 0.001 0.000 0.217 37 A C 2.087 179.671 177.584 0.001 0.000 1.169 37 A CA 1.326 53.364 52.037 0.002 0.000 0.638 37 A CB -0.495 18.506 19.000 0.002 0.000 0.812 37 A HN 0.480 nan 8.150 nan 0.000 0.446 38 I N -1.106 119.464 120.570 0.000 0.000 2.202 38 I HA -0.235 3.935 4.170 0.001 0.000 0.242 38 I C 2.604 178.720 176.117 -0.001 0.000 1.091 38 I CA 1.555 62.854 61.300 -0.001 0.000 1.368 38 I CB -0.210 37.788 38.000 -0.004 0.000 1.058 38 I HN 0.315 nan 8.210 nan 0.000 0.410 39 Q N 0.389 120.190 119.800 0.000 0.000 2.443 39 Q HA -0.150 4.190 4.340 0.001 0.000 0.213 39 Q C 1.940 177.940 176.000 -0.001 0.000 0.982 39 Q CA 1.513 57.317 55.803 0.001 0.000 0.894 39 Q CB 0.030 28.771 28.738 0.005 0.000 0.947 39 Q HN 0.394 nan 8.270 nan 0.000 0.480 40 S N -0.224 115.476 115.700 -0.001 0.000 2.438 40 S HA -0.004 4.467 4.470 0.001 0.000 0.220 40 S C 0.945 175.542 174.600 -0.004 0.000 1.045 40 S CA 0.700 58.899 58.200 -0.002 0.000 0.940 40 S CB 0.125 63.325 63.200 -0.001 0.000 0.863 40 S HN 0.627 nan 8.310 nan 0.000 0.539 41 E N 1.229 121.427 120.200 -0.004 0.000 2.558 41 E HA 0.396 4.747 4.350 0.001 0.000 0.205 41 E C 0.844 177.440 176.600 -0.007 0.000 1.006 41 E CA 0.328 56.724 56.400 -0.006 0.000 0.961 41 E CB 0.058 29.754 29.700 -0.007 0.000 1.044 41 E HN 0.372 nan 8.360 nan 0.000 0.465 42 G N 1.515 110.312 108.800 -0.004 0.000 2.693 42 G HA2 -0.259 3.702 3.960 0.001 0.000 0.226 42 G HA3 -0.259 3.702 3.960 0.001 0.000 0.226 42 G C -0.514 174.388 174.900 0.003 0.000 1.354 42 G CA -0.159 44.940 45.100 -0.002 0.000 0.873 42 G HN 0.255 nan 8.290 nan 0.000 0.562 43 I N 1.154 121.733 120.570 0.015 0.000 2.412 43 I HA 0.471 4.641 4.170 0.001 0.000 0.296 43 I C 0.411 176.529 176.117 0.001 0.000 0.987 43 I CA -0.889 60.422 61.300 0.019 0.000 1.180 43 I CB 1.603 39.625 38.000 0.037 0.000 1.340 43 I HN 0.332 nan 8.210 nan 0.000 0.455 44 R N 5.993 126.469 120.500 -0.041 0.000 2.460 44 R HA 0.613 4.953 4.340 0.001 0.000 0.303 44 R C -1.058 175.125 176.300 -0.196 0.000 0.968 44 R CA -0.885 55.127 56.100 -0.148 0.000 0.889 44 R CB 1.823 32.025 30.300 -0.163 0.000 1.123 44 R HN 0.517 nan 8.270 nan 0.000 0.455 45 L N 2.740 123.727 121.223 -0.395 0.000 2.362 45 L HA 0.483 4.823 4.340 0.001 0.000 0.275 45 L C -1.362 175.357 176.870 -0.252 0.000 0.998 45 L CA -0.698 53.927 54.840 -0.358 0.000 0.820 45 L CB 1.256 42.783 42.059 -0.887 0.000 1.270 45 L HN 0.478 nan 8.230 nan 0.000 0.415 46 Y N 4.176 124.420 120.300 -0.093 0.000 2.330 46 Y HA 0.522 5.072 4.550 0.001 0.000 0.336 46 Y C -0.085 175.841 175.900 0.043 0.000 1.036 46 Y CA -0.484 57.592 58.100 -0.039 0.000 1.125 46 Y CB 1.593 40.031 38.460 -0.037 0.000 1.194 46 Y HN 0.429 nan 8.280 nan 0.000 0.469 47 K N 1.984 122.503 120.400 0.198 0.000 2.716 47 K HA 0.388 4.709 4.320 0.001 0.000 0.249 47 K C -0.013 176.673 176.600 0.142 0.000 1.004 47 K CA -0.280 56.126 56.287 0.199 0.000 0.968 47 K CB 0.816 33.477 32.500 0.268 0.000 1.214 47 K HN 0.929 nan 8.250 nan 0.000 0.476 48 G N 2.736 111.600 108.800 0.107 0.000 2.412 48 G HA2 -0.185 3.775 3.960 0.001 0.000 0.297 48 G HA3 -0.185 3.775 3.960 0.001 0.000 0.297 48 G C 0.779 175.713 174.900 0.056 0.000 0.965 48 G CA 0.955 46.098 45.100 0.072 0.000 1.134 48 G HN 1.391 nan 8.290 nan 0.000 0.511 49 G N -1.426 107.404 108.800 0.051 0.000 2.232 49 G HA2 -0.199 3.761 3.960 0.001 0.000 0.226 49 G HA3 -0.199 3.761 3.960 0.001 0.000 0.226 49 G C 0.178 175.050 174.900 -0.047 0.000 0.996 49 G CA 0.600 45.709 45.100 0.014 0.000 0.626 49 G HN 0.953 nan 8.290 nan 0.000 0.509 50 E N 0.669 120.824 120.200 -0.075 0.000 2.242 50 E HA 0.610 4.960 4.350 0.001 0.000 0.275 50 E C -0.539 175.796 176.600 -0.442 0.000 1.002 50 E CA -0.443 55.781 56.400 -0.292 0.000 0.841 50 E CB 1.394 30.913 29.700 -0.302 0.000 1.109 50 E HN 0.427 nan 8.360 nan 0.000 0.394 51 E N 1.850 121.623 120.200 -0.713 0.000 2.246 51 E HA 0.336 4.686 4.350 0.001 0.000 0.266 51 E C -1.291 174.777 176.600 -0.886 0.000 0.880 51 E CA -0.443 55.514 56.400 -0.739 0.000 0.762 51 E CB 1.262 30.573 29.700 -0.647 0.000 1.180 51 E HN 0.249 nan 8.360 nan 0.000 0.416 52 F N 1.155 120.878 119.950 -0.378 0.000 2.523 52 F HA 0.534 5.062 4.527 0.001 0.000 0.329 52 F C 0.408 176.055 175.800 -0.254 0.000 1.061 52 F CA -0.955 56.880 58.000 -0.274 0.000 0.967 52 F CB 1.504 40.324 39.000 -0.300 0.000 1.218 52 F HN 0.125 nan 8.300 nan 0.000 0.480 53 R N 1.351 121.909 120.500 0.097 0.000 2.621 53 R HA 0.857 5.197 4.340 0.001 0.000 0.292 53 R C -1.786 174.613 176.300 0.165 0.000 0.969 53 R CA -0.714 55.427 56.100 0.068 0.000 0.887 53 R CB 1.749 32.045 30.300 -0.007 0.000 1.180 53 R HN 0.849 nan 8.270 nan 0.000 0.450 54 A N 3.726 126.638 122.820 0.155 0.000 2.371 54 A HA 0.412 4.732 4.320 0.001 0.000 0.311 54 A C -1.222 176.361 177.584 -0.001 0.000 1.068 54 A CA -0.884 51.179 52.037 0.044 0.000 0.744 54 A CB 1.304 20.262 19.000 -0.070 0.000 1.239 54 A HN 0.739 nan 8.150 nan 0.000 0.435 55 D N 0.674 121.055 120.400 -0.032 0.000 2.256 55 D HA 0.501 5.141 4.640 0.001 0.000 0.250 55 D C -0.601 175.677 176.300 -0.036 0.000 1.093 55 D CA 0.373 54.357 54.000 -0.027 0.000 0.882 55 D CB 1.463 42.249 40.800 -0.023 0.000 1.185 55 D HN 0.459 nan 8.370 nan 0.000 0.437 56 C N 0.872 120.159 119.300 -0.022 0.000 3.086 56 C HA 0.393 4.853 4.460 0.001 0.000 0.311 56 C C 0.232 175.220 174.990 -0.004 0.000 1.260 56 C CA -0.581 58.425 59.018 -0.020 0.000 1.426 56 C CB 1.937 29.660 27.740 -0.028 0.000 1.826 56 C HN 0.580 nan 8.230 nan 0.000 0.474 57 S N 0.882 116.588 115.700 0.010 0.000 2.669 57 S HA 0.870 5.341 4.470 0.001 0.000 0.270 57 S C -0.107 174.504 174.600 0.019 0.000 1.225 57 S CA -0.371 57.843 58.200 0.023 0.000 0.991 57 S CB 1.362 64.591 63.200 0.049 0.000 0.987 57 S HN 1.160 nan 8.310 nan 0.000 0.552 58 A N 0.778 123.612 122.820 0.024 0.000 2.587 58 A HA 0.811 5.131 4.320 0.001 0.000 0.293 58 A C -1.378 176.223 177.584 0.029 0.000 1.087 58 A CA -0.548 51.499 52.037 0.016 0.000 0.692 58 A CB 1.735 20.737 19.000 0.003 0.000 1.291 58 A HN 0.701 nan 8.150 nan 0.000 0.407 59 D N -1.287 119.127 120.400 0.025 0.000 2.671 59 D HA 0.441 5.082 4.640 0.001 0.000 0.273 59 D C 0.132 176.445 176.300 0.020 0.000 1.264 59 D CA 0.623 54.643 54.000 0.034 0.000 0.788 59 D CB 1.892 42.732 40.800 0.067 0.000 1.324 59 D HN 0.614 nan 8.370 nan 0.000 0.424 60 T N -2.276 112.292 114.554 0.023 0.000 3.044 60 T HA 0.328 4.679 4.350 0.001 0.000 0.260 60 T C 0.488 175.201 174.700 0.022 0.000 1.019 60 T CA -0.009 62.100 62.100 0.015 0.000 0.921 60 T CB -0.122 68.754 68.868 0.014 0.000 1.053 60 T HN 0.338 nan 8.240 nan 0.000 0.533 61 S N 0.518 116.240 115.700 0.036 0.000 2.579 61 S HA 0.673 5.144 4.470 0.001 0.000 0.272 61 S C -0.884 173.765 174.600 0.082 0.000 1.141 61 S CA -1.174 57.055 58.200 0.048 0.000 0.843 61 S CB 0.977 64.204 63.200 0.046 0.000 1.122 61 S HN 0.275 nan 8.310 nan 0.000 0.468 62 I N 2.930 123.558 120.570 0.097 0.000 2.329 62 I HA 0.207 4.378 4.170 0.001 0.000 0.295 62 I C 0.077 176.280 176.117 0.144 0.000 1.109 62 I CA -0.348 61.058 61.300 0.177 0.000 1.297 62 I CB -0.345 37.750 38.000 0.159 0.000 1.433 62 I HN 0.809 nan 8.210 nan 0.000 0.509 63 N N 2.258 121.036 118.700 0.130 0.000 2.377 63 N HA 0.176 4.916 4.740 0.001 0.000 0.259 63 N C -0.516 174.956 175.510 -0.062 0.000 1.332 63 N CA -0.473 52.599 53.050 0.037 0.000 0.877 63 N CB 0.788 39.293 38.487 0.030 0.000 1.299 63 N HN 0.248 nan 8.380 nan 0.000 0.501 64 S N -0.508 115.083 115.700 -0.181 0.000 2.638 64 S HA 0.369 4.840 4.470 0.001 0.000 0.302 64 S C -1.227 173.090 174.600 -0.471 0.000 1.096 64 S CA -0.765 57.132 58.200 -0.505 0.000 0.953 64 S CB 1.312 63.884 63.200 -1.046 0.000 1.107 64 S HN 0.103 nan 8.310 nan 0.000 0.503 65 D N 1.804 121.963 120.400 -0.401 0.000 2.468 65 D HA 0.371 5.011 4.640 0.001 0.000 0.218 65 D C -0.886 175.246 176.300 -0.280 0.000 1.155 65 D CA 0.019 53.885 54.000 -0.223 0.000 0.924 65 D CB -0.270 40.457 40.800 -0.121 0.000 1.029 65 D HN 0.181 nan 8.370 nan 0.000 0.515 66 F N 0.966 120.899 119.950 -0.028 0.000 2.418 66 F HA 0.112 4.640 4.527 0.001 0.000 0.341 66 F C 1.939 177.700 175.800 -0.065 0.000 1.120 66 F CA -0.449 57.520 58.000 -0.052 0.000 1.232 66 F CB 0.840 39.800 39.000 -0.066 0.000 1.175 66 F HN 0.144 nan 8.300 nan 0.000 0.569 67 D N 0.937 121.399 120.400 0.103 0.000 2.219 67 D HA -0.050 4.591 4.640 0.001 0.000 0.205 67 D C 0.159 176.426 176.300 -0.055 0.000 0.970 67 D CA 1.385 55.380 54.000 -0.008 0.000 0.851 67 D CB 0.211 40.970 40.800 -0.069 0.000 0.943 67 D HN 0.180 nan 8.370 nan 0.000 0.488 68 L N 0.003 121.199 121.223 -0.046 0.000 2.472 68 L HA 0.375 4.716 4.340 0.001 0.000 0.260 68 L C -1.927 174.861 176.870 -0.136 0.000 0.963 68 L CA -0.610 54.154 54.840 -0.126 0.000 0.829 68 L CB 2.057 43.966 42.059 -0.250 0.000 1.348 68 L HN -0.256 nan 8.230 nan 0.000 0.408 69 L N 4.850 125.970 121.223 -0.172 0.000 2.322 69 L HA 0.736 5.077 4.340 0.001 0.000 0.281 69 L C -0.983 175.727 176.870 -0.267 0.000 1.014 69 L CA -0.996 53.687 54.840 -0.261 0.000 0.815 69 L CB 2.045 43.948 42.059 -0.259 0.000 1.247 69 L HN 0.352 nan 8.230 nan 0.000 0.421 70 V N 4.098 123.856 119.914 -0.260 0.000 2.378 70 V HA 0.341 4.461 4.120 0.001 0.000 0.288 70 V C -0.114 175.830 176.094 -0.249 0.000 1.016 70 V CA -0.634 61.541 62.300 -0.209 0.000 0.840 70 V CB 2.039 33.801 31.823 -0.102 0.000 0.994 70 V HN 0.402 nan 8.190 nan 0.000 0.431 71 V N 4.802 124.521 119.914 -0.324 0.000 2.350 71 V HA 0.374 4.495 4.120 0.001 0.000 0.276 71 V C 1.024 177.008 176.094 -0.184 0.000 1.028 71 V CA 0.304 62.412 62.300 -0.319 0.000 0.860 71 V CB 1.469 32.969 31.823 -0.538 0.000 0.990 71 V HN 1.045 nan 8.190 nan 0.000 0.453 72 T N 0.562 115.029 114.554 -0.145 0.000 3.043 72 T HA 0.170 4.521 4.350 0.001 0.000 0.272 72 T C 0.315 174.952 174.700 -0.105 0.000 0.990 72 T CA 0.270 62.310 62.100 -0.099 0.000 0.897 72 T CB 0.368 69.197 68.868 -0.064 0.000 1.111 72 T HN 0.552 nan 8.240 nan 0.000 0.529 73 V N 0.271 120.107 119.914 -0.131 0.000 3.051 73 V HA 0.520 4.640 4.120 0.001 0.000 0.306 73 V C 0.265 176.254 176.094 -0.175 0.000 1.083 73 V CA -1.138 61.082 62.300 -0.134 0.000 1.104 73 V CB 0.501 32.243 31.823 -0.135 0.000 1.027 73 V HN 0.212 nan 8.190 nan 0.000 0.483 74 K N 1.913 122.187 120.400 -0.210 0.000 2.414 74 K HA 0.060 4.381 4.320 0.001 0.000 0.272 74 K C 1.391 177.704 176.600 -0.478 0.000 0.993 74 K CA 0.622 56.678 56.287 -0.385 0.000 0.964 74 K CB 0.725 32.915 32.500 -0.516 0.000 0.925 74 K HN 1.015 nan 8.250 nan 0.000 0.487 75 Q N 1.345 120.860 119.800 -0.475 0.000 2.173 75 Q HA -0.318 4.023 4.340 0.001 0.000 0.208 75 Q C 1.622 177.525 176.000 -0.163 0.000 0.989 75 Q CA 2.702 58.360 55.803 -0.241 0.000 0.872 75 Q CB -0.296 28.399 28.738 -0.072 0.000 0.909 75 Q HN 0.896 nan 8.270 nan 0.000 0.420 76 H N -0.333 118.749 119.070 0.021 0.000 2.456 76 H HA -0.097 4.459 4.556 0.001 0.000 0.296 76 H C 1.503 176.841 175.328 0.017 0.000 1.079 76 H CA 1.396 57.460 56.048 0.026 0.000 1.322 76 H CB -0.079 29.695 29.762 0.020 0.000 1.388 76 H HN 0.501 nan 8.280 nan 0.000 0.538 77 Q N 0.424 120.220 119.800 -0.007 0.000 2.319 77 Q HA 0.093 4.433 4.340 0.001 0.000 0.202 77 Q C 1.410 177.379 176.000 -0.051 0.000 0.896 77 Q CA -0.149 55.649 55.803 -0.008 0.000 0.942 77 Q CB 0.368 29.089 28.738 -0.029 0.000 1.083 77 Q HN 0.236 nan 8.270 nan 0.000 0.510 78 L N 1.288 122.468 121.223 -0.071 0.000 2.046 78 L HA -0.190 4.151 4.340 0.001 0.000 0.208 78 L C 2.292 179.124 176.870 -0.063 0.000 1.077 78 L CA 1.946 56.699 54.840 -0.145 0.000 0.747 78 L CB -0.635 41.367 42.059 -0.096 0.000 0.896 78 L HN 0.186 nan 8.230 nan 0.000 0.432 79 Q N -0.297 119.564 119.800 0.100 0.000 2.077 79 Q HA -0.211 4.130 4.340 0.001 0.000 0.206 79 Q C 2.424 178.502 176.000 0.131 0.000 0.989 79 Q CA 2.537 58.450 55.803 0.183 0.000 0.853 79 Q CB -0.467 28.348 28.738 0.128 0.000 0.907 79 Q HN 0.730 nan 8.270 nan 0.000 0.418 80 S N -1.283 114.455 115.700 0.063 0.000 2.382 80 S HA -0.139 4.331 4.470 0.001 0.000 0.228 80 S C 2.044 176.663 174.600 0.032 0.000 1.027 80 S CA 1.295 59.526 58.200 0.051 0.000 0.991 80 S CB -0.904 62.315 63.200 0.031 0.000 0.823 80 S HN 0.203 nan 8.310 nan 0.000 0.469 81 V N 1.323 121.209 119.914 -0.048 0.000 2.255 81 V HA -0.178 3.943 4.120 0.001 0.000 0.247 81 V C 2.290 178.352 176.094 -0.055 0.000 1.051 81 V CA 2.002 64.234 62.300 -0.114 0.000 1.018 81 V CB -1.181 30.480 31.823 -0.271 0.000 0.641 81 V HN 0.382 nan 8.190 nan 0.000 0.445 82 F N 0.838 120.784 119.950 -0.005 0.000 2.154 82 F HA -0.190 4.338 4.527 0.001 0.000 0.301 82 F C 2.718 178.592 175.800 0.123 0.000 1.087 82 F CA 1.836 59.813 58.000 -0.039 0.000 1.274 82 F CB -0.978 37.873 39.000 -0.247 0.000 1.009 82 F HN 0.045 nan 8.300 nan 0.000 0.485 83 S N -0.768 115.091 115.700 0.266 0.000 2.383 83 S HA -0.148 4.322 4.470 0.001 0.000 0.227 83 S C 2.250 176.969 174.600 0.198 0.000 1.026 83 S CA 1.374 59.703 58.200 0.214 0.000 0.981 83 S CB -0.376 62.911 63.200 0.145 0.000 0.818 83 S HN 0.316 nan 8.310 nan 0.000 0.472 84 S N 1.846 117.644 115.700 0.163 0.000 2.383 84 S HA 0.110 4.580 4.470 0.001 0.000 0.227 84 S C 1.638 176.366 174.600 0.214 0.000 1.026 84 S CA 0.703 58.992 58.200 0.149 0.000 0.981 84 S CB -0.343 62.916 63.200 0.098 0.000 0.818 84 S HN 0.396 nan 8.310 nan 0.000 0.472 85 L N 1.115 122.514 121.223 0.294 0.000 2.549 85 L HA -0.031 4.309 4.340 0.001 0.000 0.229 85 L C 2.017 179.207 176.870 0.533 0.000 1.158 85 L CA 0.927 56.025 54.840 0.429 0.000 0.842 85 L CB -0.502 41.903 42.059 0.577 0.000 0.952 85 L HN 0.369 nan 8.230 nan 0.000 0.452 86 E N -0.133 120.312 120.200 0.408 0.000 2.318 86 E HA -0.028 4.322 4.350 0.001 0.000 0.193 86 E C 1.573 178.273 176.600 0.168 0.000 0.998 86 E CA 0.214 56.786 56.400 0.286 0.000 0.859 86 E CB 0.278 30.149 29.700 0.284 0.000 0.812 86 E HN 0.380 nan 8.360 nan 0.000 0.492 87 R N 0.893 121.492 120.500 0.165 0.000 2.388 87 R HA 0.224 4.564 4.340 0.001 0.000 0.247 87 R C 0.539 176.898 176.300 0.099 0.000 0.931 87 R CA 0.000 56.166 56.100 0.109 0.000 1.082 87 R CB -0.056 30.303 30.300 0.097 0.000 1.135 87 R HN 0.212 nan 8.270 nan 0.000 0.525 88 I N -3.903 116.748 120.570 0.134 0.000 3.023 88 I HA 0.617 4.787 4.170 0.001 0.000 0.312 88 I C 0.524 176.704 176.117 0.104 0.000 1.056 88 I CA -1.506 59.868 61.300 0.124 0.000 1.033 88 I CB 1.116 39.218 38.000 0.170 0.000 1.233 88 I HN -0.176 nan 8.210 nan 0.000 0.462 89 G N 1.551 110.397 108.800 0.078 0.000 2.594 89 G HA2 0.313 4.274 3.960 0.001 0.000 0.243 89 G HA3 0.313 4.274 3.960 0.001 0.000 0.243 89 G C -0.079 174.877 174.900 0.093 0.000 1.229 89 G CA -0.430 44.694 45.100 0.040 0.000 0.843 89 G HN 0.862 nan 8.290 nan 0.000 0.578 90 K N -0.439 119.943 120.400 -0.029 0.000 2.436 90 K HA 0.522 4.842 4.320 0.001 0.000 0.275 90 K C 0.197 176.914 176.600 0.195 0.000 0.999 90 K CA 0.265 56.526 56.287 -0.044 0.000 0.980 90 K CB 1.090 33.511 32.500 -0.132 0.000 0.919 90 K HN 1.025 nan 8.250 nan 0.000 0.484 91 T N 0.484 115.301 114.554 0.439 0.000 2.649 91 T HA 0.330 4.680 4.350 0.001 0.000 0.305 91 T C -1.523 173.277 174.700 0.167 0.000 1.409 91 T CA -0.792 61.428 62.100 0.201 0.000 1.021 91 T CB 1.095 70.037 68.868 0.123 0.000 1.726 91 T HN 0.769 nan 8.240 nan 0.000 0.475 92 N N 2.041 120.794 118.700 0.089 0.000 2.455 92 N HA 0.467 5.208 4.740 0.001 0.000 0.280 92 N C -0.819 174.709 175.510 0.030 0.000 1.055 92 N CA -0.291 52.842 53.050 0.139 0.000 0.961 92 N CB 0.730 39.256 38.487 0.065 0.000 1.121 92 N HN 0.452 nan 8.380 nan 0.000 0.476 93 I N 2.384 122.999 120.570 0.076 0.000 2.466 93 I HA 0.272 4.442 4.170 0.001 0.000 0.289 93 I C -0.470 175.653 176.117 0.009 0.000 1.026 93 I CA -0.783 60.454 61.300 -0.106 0.000 1.078 93 I CB 1.561 39.433 38.000 -0.214 0.000 1.249 93 I HN 0.241 nan 8.210 nan 0.000 0.429 94 L N 7.137 128.293 121.223 -0.112 0.000 2.276 94 L HA 0.548 4.888 4.340 0.001 0.000 0.286 94 L C -1.183 175.602 176.870 -0.141 0.000 1.024 94 L CA 0.016 54.876 54.840 0.034 0.000 0.826 94 L CB 0.601 42.689 42.059 0.048 0.000 1.211 94 L HN 0.219 nan 8.230 nan 0.000 0.422 95 F N 5.848 125.853 119.950 0.091 0.000 2.424 95 F HA 0.338 4.865 4.527 0.001 0.000 0.356 95 F C 0.838 176.641 175.800 0.006 0.000 1.110 95 F CA -0.192 57.808 58.000 0.001 0.000 1.161 95 F CB 0.927 39.941 39.000 0.023 0.000 1.115 95 F HN 0.377 nan 8.300 nan 0.000 0.507 96 L N 3.160 124.426 121.223 0.071 0.000 3.014 96 L HA 0.169 4.510 4.340 0.001 0.000 0.263 96 L C 0.284 177.137 176.870 -0.029 0.000 1.207 96 L CA -0.258 54.612 54.840 0.051 0.000 1.017 96 L CB -0.208 41.875 42.059 0.039 0.000 1.360 96 L HN 0.533 nan 8.230 nan 0.000 0.560 97 Q N 1.334 121.042 119.800 -0.153 0.000 2.326 97 Q HA 0.007 4.348 4.340 0.001 0.000 0.314 97 Q C -0.240 175.656 176.000 -0.173 0.000 1.091 97 Q CA 0.554 56.189 55.803 -0.281 0.000 0.974 97 Q CB 0.392 28.714 28.738 -0.693 0.000 1.220 97 Q HN 0.199 nan 8.270 nan 0.000 0.398 98 N N 0.510 119.148 118.700 -0.103 0.000 2.525 98 N HA 0.408 5.149 4.740 0.001 0.000 0.271 98 N C 0.644 176.147 175.510 -0.013 0.000 1.194 98 N CA 0.886 53.919 53.050 -0.029 0.000 0.964 98 N CB 0.981 39.464 38.487 -0.006 0.000 1.126 98 N HN 0.759 nan 8.380 nan 0.000 0.452 99 G N 0.478 109.291 108.800 0.022 0.000 2.725 99 G HA2 -0.226 3.734 3.960 0.001 0.000 0.220 99 G HA3 -0.226 3.734 3.960 0.001 0.000 0.220 99 G C 0.083 174.991 174.900 0.013 0.000 1.357 99 G CA -0.064 45.047 45.100 0.018 0.000 0.866 99 G HN 0.525 nan 8.290 nan 0.000 0.548 100 M N 0.880 120.374 119.600 -0.177 0.000 2.327 100 M HA 0.258 4.738 4.480 0.001 0.000 0.365 100 M C 2.138 178.114 176.300 -0.540 0.000 0.992 100 M CA 0.714 55.691 55.300 -0.540 0.000 0.985 100 M CB 1.072 32.949 32.600 -1.206 0.000 1.673 100 M HN 0.847 nan 8.290 nan 0.000 0.586 101 G N 0.866 109.618 108.800 -0.080 0.000 2.462 101 G HA2 -0.251 3.710 3.960 0.001 0.000 0.220 101 G HA3 -0.251 3.710 3.960 0.001 0.000 0.220 101 G C 1.237 176.173 174.900 0.060 0.000 1.121 101 G CA 1.145 46.301 45.100 0.094 0.000 0.758 101 G HN 0.630 nan 8.290 nan 0.000 0.559 102 H N 0.118 119.109 119.070 -0.132 0.000 2.495 102 H HA 0.095 4.652 4.556 0.001 0.000 0.287 102 H C 2.234 177.396 175.328 -0.278 0.000 1.033 102 H CA 0.509 56.455 56.048 -0.170 0.000 1.307 102 H CB -0.407 29.215 29.762 -0.233 0.000 1.401 102 H HN 0.244 nan 8.280 nan 0.000 0.555 103 I N 1.942 122.078 120.570 -0.723 0.000 2.286 103 I HA -0.220 3.950 4.170 0.001 0.000 0.248 103 I C 2.101 178.100 176.117 -0.197 0.000 1.115 103 I CA 1.144 62.080 61.300 -0.608 0.000 1.392 103 I CB -1.290 36.427 38.000 -0.471 0.000 1.065 103 I HN 0.352 nan 8.210 nan 0.000 0.418 104 H N 0.672 119.749 119.070 0.012 0.000 2.389 104 H HA -0.140 4.417 4.556 0.001 0.000 0.299 104 H C 1.770 177.060 175.328 -0.064 0.000 1.081 104 H CA 1.280 57.357 56.048 0.049 0.000 1.345 104 H CB 0.138 29.959 29.762 0.098 0.000 1.393 104 H HN 0.338 nan 8.280 nan 0.000 0.520 105 D N 0.730 121.095 120.400 -0.058 0.000 2.117 105 D HA -0.124 4.517 4.640 0.001 0.000 0.198 105 D C 2.127 178.206 176.300 -0.368 0.000 0.982 105 D CA 0.762 54.578 54.000 -0.305 0.000 0.828 105 D CB -0.349 40.154 40.800 -0.495 0.000 0.967 105 D HN 0.363 nan 8.370 nan 0.000 0.464 106 L N 0.061 121.089 121.223 -0.325 0.000 2.109 106 L HA -0.100 4.241 4.340 0.001 0.000 0.207 106 L C 2.350 179.298 176.870 0.130 0.000 1.086 106 L CA 0.721 55.434 54.840 -0.212 0.000 0.760 106 L CB -0.307 41.329 42.059 -0.705 0.000 0.910 106 L HN -0.066 nan 8.230 nan 0.000 0.437 107 K N 0.585 121.083 120.400 0.164 0.000 2.034 107 K HA -0.169 4.151 4.320 0.001 0.000 0.214 107 K C 0.398 177.129 176.600 0.218 0.000 1.051 107 K CA 1.436 57.894 56.287 0.286 0.000 0.931 107 K CB -0.038 32.612 32.500 0.250 0.000 0.715 107 K HN 0.238 nan 8.250 nan 0.000 0.446 108 D N -0.917 119.579 120.400 0.160 0.000 2.970 108 D HA 0.029 4.670 4.640 0.001 0.000 0.282 108 D C -1.071 175.367 176.300 0.230 0.000 1.291 108 D CA -0.133 53.958 54.000 0.152 0.000 0.967 108 D CB -0.111 40.740 40.800 0.085 0.000 1.017 108 D HN 0.180 nan 8.370 nan 0.000 0.512 109 W N 1.702 123.023 121.300 0.035 0.000 2.336 109 W HA 0.186 4.847 4.660 0.001 0.000 0.315 109 W C -0.625 175.959 176.519 0.108 0.000 1.016 109 W CA -1.202 56.160 57.345 0.027 0.000 1.318 109 W CB 0.210 29.652 29.460 -0.029 0.000 1.247 109 W HN 0.082 nan 8.180 nan 0.000 0.414 110 H N 4.927 124.003 119.070 0.011 0.000 2.969 110 H HA 0.472 5.029 4.556 0.001 0.000 0.269 110 H C -0.304 174.808 175.328 -0.359 0.000 1.223 110 H CA 0.289 56.260 56.048 -0.128 0.000 1.400 110 H CB 0.055 29.795 29.762 -0.037 0.000 1.500 110 H HN 0.182 nan 8.280 nan 0.000 0.486 111 V N 1.409 120.921 119.914 -0.671 0.000 3.188 111 V HA 0.564 4.685 4.120 0.001 0.000 0.305 111 V C 0.884 176.635 176.094 -0.572 0.000 1.232 111 V CA -0.477 61.385 62.300 -0.729 0.000 1.043 111 V CB 1.771 32.922 31.823 -1.119 0.000 1.068 111 V HN 0.576 nan 8.190 nan 0.000 0.439 112 G N -0.929 107.548 108.800 -0.539 0.000 3.314 112 G HA2 0.187 4.148 3.960 0.001 0.000 0.238 112 G HA3 0.187 4.148 3.960 0.001 0.000 0.238 112 G C 0.335 175.065 174.900 -0.284 0.000 1.184 112 G CA -0.109 44.770 45.100 -0.369 0.000 0.806 112 G HN 0.760 nan 8.290 nan 0.000 0.536 113 H N 0.508 119.440 119.070 -0.231 0.000 2.562 113 H HA 0.322 4.878 4.556 0.001 0.000 0.352 113 H C -0.038 175.238 175.328 -0.087 0.000 1.125 113 H CA -0.155 55.813 56.048 -0.132 0.000 1.379 113 H CB 1.412 31.088 29.762 -0.143 0.000 1.464 113 H HN -0.045 nan 8.280 nan 0.000 0.563 114 S N 3.544 119.312 115.700 0.114 0.000 2.465 114 S HA 0.240 4.710 4.470 0.001 0.000 0.279 114 S C 0.449 174.971 174.600 -0.129 0.000 1.201 114 S CA -0.654 57.534 58.200 -0.020 0.000 1.053 114 S CB 0.127 63.377 63.200 0.082 0.000 0.953 114 S HN 0.281 nan 8.310 nan 0.000 0.488 115 I N 4.076 124.510 120.570 -0.226 0.000 2.354 115 I HA 0.419 4.590 4.170 0.001 0.000 0.292 115 I C -0.649 175.274 176.117 -0.323 0.000 0.989 115 I CA -0.705 60.567 61.300 -0.047 0.000 1.188 115 I CB 0.473 38.617 38.000 0.239 0.000 1.342 115 I HN 0.550 nan 8.210 nan 0.000 0.457 116 Y N 4.474 124.980 120.300 0.344 0.000 2.536 116 Y HA 0.708 5.258 4.550 0.001 0.000 0.347 116 Y C 0.016 176.150 175.900 0.389 0.000 1.000 116 Y CA -1.046 57.290 58.100 0.393 0.000 1.051 116 Y CB 2.179 40.855 38.460 0.359 0.000 1.259 116 Y HN 0.222 nan 8.280 nan 0.000 0.468 117 V N 0.878 121.126 119.914 0.558 0.000 2.841 117 V HA 0.939 5.059 4.120 0.001 0.000 0.310 117 V C -0.341 176.026 176.094 0.455 0.000 1.090 117 V CA -0.325 62.230 62.300 0.425 0.000 0.930 117 V CB 2.058 34.025 31.823 0.240 0.000 1.014 117 V HN 0.968 nan 8.190 nan 0.000 0.425 118 G N 3.772 112.790 108.800 0.364 0.000 2.649 118 G HA2 0.747 4.707 3.960 0.001 0.000 0.290 118 G HA3 0.747 4.707 3.960 0.001 0.000 0.290 118 G C -1.568 173.453 174.900 0.201 0.000 1.426 118 G CA -0.507 44.779 45.100 0.309 0.000 0.794 118 G HN 1.019 nan 8.290 nan 0.000 0.483 119 I N -2.125 118.534 120.570 0.148 0.000 2.740 119 I HA 0.841 5.012 4.170 0.001 0.000 0.303 119 I C -1.025 175.126 176.117 0.056 0.000 1.044 119 I CA -1.383 59.972 61.300 0.091 0.000 1.064 119 I CB 2.382 40.423 38.000 0.069 0.000 1.249 119 I HN 0.229 nan 8.210 nan 0.000 0.433 120 V N 4.196 124.138 119.914 0.046 0.000 2.357 120 V HA 0.295 4.416 4.120 0.001 0.000 0.284 120 V C 0.460 176.564 176.094 0.015 0.000 1.018 120 V CA -0.196 62.128 62.300 0.040 0.000 0.841 120 V CB 1.000 32.877 31.823 0.090 0.000 0.991 120 V HN 0.862 nan 8.190 nan 0.000 0.437 121 E N 2.653 122.808 120.200 -0.074 0.000 2.476 121 E HA 0.144 4.495 4.350 0.001 0.000 0.196 121 E C 0.135 176.687 176.600 -0.080 0.000 1.029 121 E CA -0.236 56.116 56.400 -0.080 0.000 0.896 121 E CB 0.313 29.948 29.700 -0.107 0.000 1.012 121 E HN 0.694 nan 8.360 nan 0.000 0.475 122 H N 0.410 119.521 119.070 0.068 0.000 2.679 122 H HA 0.205 4.762 4.556 0.001 0.000 0.369 122 H C 0.613 176.022 175.328 0.136 0.000 1.178 122 H CA 0.293 56.430 56.048 0.148 0.000 1.419 122 H CB 1.019 30.896 29.762 0.192 0.000 1.458 122 H HN 0.078 nan 8.280 nan 0.000 0.605 123 G N -0.336 108.653 108.800 0.315 0.000 2.332 123 G HA2 0.521 4.482 3.960 0.001 0.000 0.310 123 G HA3 0.521 4.482 3.960 0.001 0.000 0.310 123 G C -0.906 174.155 174.900 0.268 0.000 1.123 123 G CA -0.148 45.084 45.100 0.220 0.000 0.873 123 G HN 0.715 nan 8.290 nan 0.000 0.460 124 A N 1.590 124.515 122.820 0.176 0.000 2.517 124 A HA 0.702 5.022 4.320 0.001 0.000 0.297 124 A C -1.288 176.345 177.584 0.082 0.000 1.050 124 A CA -0.470 51.651 52.037 0.139 0.000 0.694 124 A CB 2.006 21.064 19.000 0.097 0.000 1.277 124 A HN 1.112 nan 8.150 nan 0.000 0.400 125 V N 2.494 122.445 119.914 0.061 0.000 2.482 125 V HA 0.447 4.568 4.120 0.001 0.000 0.295 125 V C 0.272 176.370 176.094 0.007 0.000 1.026 125 V CA -0.586 61.731 62.300 0.027 0.000 0.856 125 V CB 1.588 33.419 31.823 0.014 0.000 1.001 125 V HN 0.968 nan 8.190 nan 0.000 0.424 126 R N 3.705 124.207 120.500 0.003 0.000 2.401 126 R HA 0.249 4.589 4.340 0.001 0.000 0.299 126 R C 0.781 177.065 176.300 -0.026 0.000 1.064 126 R CA 0.062 56.159 56.100 -0.005 0.000 1.000 126 R CB 0.590 30.890 30.300 -0.001 0.000 0.973 126 R HN 0.692 nan 8.270 nan 0.000 0.438 127 K N 1.440 121.814 120.400 -0.042 0.000 2.242 127 K HA 0.058 4.379 4.320 0.001 0.000 0.200 127 K C 0.253 176.827 176.600 -0.044 0.000 1.050 127 K CA 0.773 57.012 56.287 -0.080 0.000 0.981 127 K CB 0.488 32.879 32.500 -0.182 0.000 0.795 127 K HN 0.752 nan 8.250 nan 0.000 0.477 128 S N -0.981 114.710 115.700 -0.014 0.000 2.727 128 S HA 0.174 4.644 4.470 0.001 0.000 0.278 128 S C -0.185 174.418 174.600 0.005 0.000 1.186 128 S CA -0.786 57.412 58.200 -0.002 0.000 0.836 128 S CB 0.861 64.066 63.200 0.009 0.000 1.186 128 S HN -0.145 nan 8.310 nan 0.000 0.499 129 D N 1.503 121.906 120.400 0.005 0.000 2.221 129 D HA -0.010 4.631 4.640 0.001 0.000 0.204 129 D C 1.714 178.019 176.300 0.008 0.000 0.982 129 D CA 2.221 56.223 54.000 0.004 0.000 0.857 129 D CB -0.253 40.549 40.800 0.003 0.000 0.934 129 D HN 0.785 nan 8.370 nan 0.000 0.475 130 T N -3.469 111.095 114.554 0.016 0.000 3.040 130 T HA 0.592 4.943 4.350 0.001 0.000 0.266 130 T C 0.365 175.087 174.700 0.035 0.000 1.005 130 T CA -0.286 61.826 62.100 0.019 0.000 0.906 130 T CB 0.726 69.603 68.868 0.016 0.000 1.082 130 T HN 0.056 nan 8.240 nan 0.000 0.531 131 A N 0.652 123.506 122.820 0.057 0.000 2.386 131 A HA 0.856 5.176 4.320 0.001 0.000 0.311 131 A C -1.158 176.481 177.584 0.092 0.000 1.068 131 A CA -0.825 51.286 52.037 0.123 0.000 0.743 131 A CB 2.270 21.422 19.000 0.253 0.000 1.258 131 A HN 0.546 nan 8.150 nan 0.000 0.429 132 V N 1.514 121.503 119.914 0.125 0.000 2.808 132 V HA 0.588 4.708 4.120 0.001 0.000 0.308 132 V C -1.830 174.344 176.094 0.134 0.000 1.099 132 V CA -0.576 61.766 62.300 0.070 0.000 0.920 132 V CB 2.092 33.924 31.823 0.015 0.000 1.014 132 V HN 0.992 nan 8.190 nan 0.000 0.425 133 D N 3.452 123.900 120.400 0.079 0.000 2.280 133 D HA 0.266 4.906 4.640 0.001 0.000 0.236 133 D C -0.366 176.039 176.300 0.175 0.000 1.082 133 D CA 0.045 54.117 54.000 0.120 0.000 0.834 133 D CB 0.932 41.733 40.800 0.001 0.000 1.100 133 D HN 0.754 nan 8.370 nan 0.000 0.486 134 H N 3.009 122.137 119.070 0.095 0.000 3.014 134 H HA 0.134 4.690 4.556 0.001 0.000 0.266 134 H C 0.949 176.345 175.328 0.114 0.000 1.455 134 H CA -0.172 55.945 56.048 0.115 0.000 1.402 134 H CB 0.493 30.347 29.762 0.153 0.000 1.626 134 H HN 0.405 nan 8.280 nan 0.000 0.520 135 T N 0.376 115.070 114.554 0.233 0.000 3.067 135 T HA 0.109 4.460 4.350 0.001 0.000 0.261 135 T C 1.087 175.837 174.700 0.082 0.000 1.110 135 T CA 0.315 62.485 62.100 0.118 0.000 1.113 135 T CB 0.534 69.459 68.868 0.093 0.000 0.917 135 T HN 0.502 nan 8.240 nan 0.000 0.499 136 G N 1.342 110.220 108.800 0.130 0.000 2.782 136 G HA2 0.570 4.530 3.960 0.001 0.000 0.280 136 G HA3 0.570 4.530 3.960 0.001 0.000 0.280 136 G C -0.772 174.192 174.900 0.107 0.000 1.526 136 G CA -0.912 44.248 45.100 0.099 0.000 1.083 136 G HN 0.403 nan 8.290 nan 0.000 0.552 137 L N 3.657 124.867 121.223 -0.022 0.000 2.385 137 L HA 0.443 4.784 4.340 0.001 0.000 0.285 137 L C 1.196 178.122 176.870 0.093 0.000 1.125 137 L CA -0.178 54.654 54.840 -0.013 0.000 0.890 137 L CB 0.398 42.413 42.059 -0.073 0.000 1.251 137 L HN 0.606 nan 8.230 nan 0.000 0.445 138 G N 2.049 110.934 108.800 0.142 0.000 3.341 138 G HA2 0.874 4.834 3.960 0.001 0.000 0.177 138 G HA3 0.874 4.834 3.960 0.001 0.000 0.177 138 G C -0.919 173.639 174.900 -0.570 0.000 1.236 138 G CA 0.219 45.165 45.100 -0.256 0.000 0.888 138 G HN 0.650 nan 8.290 nan 0.000 0.644 139 A N -1.584 120.693 122.820 -0.905 0.000 2.586 139 A HA 0.689 5.010 4.320 0.001 0.000 0.290 139 A C -1.682 175.573 177.584 -0.548 0.000 1.086 139 A CA -0.551 51.112 52.037 -0.624 0.000 0.665 139 A CB 0.759 19.682 19.000 -0.129 0.000 1.279 139 A HN 0.542 nan 8.150 nan 0.000 0.423 140 I N 0.730 121.054 120.570 -0.410 0.000 2.441 140 I HA 0.410 4.580 4.170 0.001 0.000 0.295 140 I C -0.312 175.758 176.117 -0.079 0.000 0.994 140 I CA -0.466 60.698 61.300 -0.226 0.000 1.144 140 I CB 2.074 39.890 38.000 -0.306 0.000 1.314 140 I HN 0.577 nan 8.210 nan 0.000 0.445 141 K N 6.791 127.226 120.400 0.057 0.000 2.324 141 K HA 0.525 4.846 4.320 0.001 0.000 0.253 141 K C -1.449 175.299 176.600 0.248 0.000 0.932 141 K CA -0.657 55.712 56.287 0.136 0.000 0.799 141 K CB 2.298 34.844 32.500 0.076 0.000 1.154 141 K HN 0.545 nan 8.250 nan 0.000 0.425 142 W N -0.119 121.245 121.300 0.108 0.000 3.029 142 W HA 0.689 5.349 4.660 0.001 0.000 0.339 142 W C -1.259 175.404 176.519 0.240 0.000 1.198 142 W CA -0.964 56.502 57.345 0.201 0.000 1.148 142 W CB 0.895 30.509 29.460 0.256 0.000 1.451 142 W HN 0.407 nan 8.180 nan 0.000 0.564 143 S N 0.167 116.132 115.700 0.442 0.000 2.588 143 S HA 0.701 5.172 4.470 0.001 0.000 0.275 143 S C -0.611 174.444 174.600 0.758 0.000 1.130 143 S CA -0.691 57.684 58.200 0.293 0.000 0.855 143 S CB 1.712 65.073 63.200 0.267 0.000 1.116 143 S HN 0.746 nan 8.310 nan 0.000 0.472 144 A N 1.269 124.532 122.820 0.738 0.000 2.440 144 A HA 0.626 4.947 4.320 0.001 0.000 0.251 144 A C -0.774 177.036 177.584 0.377 0.000 1.089 144 A CA -0.055 52.362 52.037 0.634 0.000 0.779 144 A CB -0.275 19.034 19.000 0.514 0.000 1.022 144 A HN 0.663 nan 8.150 nan 0.000 0.492 145 F N 2.474 122.421 119.950 -0.004 0.000 2.421 145 F HA 0.487 5.015 4.527 0.001 0.000 0.337 145 F C 0.717 176.435 175.800 -0.138 0.000 1.105 145 F CA 0.326 58.180 58.000 -0.244 0.000 1.049 145 F CB 0.778 39.554 39.000 -0.374 0.000 1.139 145 F HN 0.987 nan 8.300 nan 0.000 0.479 146 D N 2.941 122.937 120.400 -0.672 0.000 3.685 146 D HA -0.337 4.304 4.640 0.001 0.000 0.152 146 D C 0.328 176.568 176.300 -0.101 0.000 0.966 146 D CA 2.365 56.133 54.000 -0.386 0.000 1.085 146 D CB -1.001 39.614 40.800 -0.309 0.000 0.521 146 D HN 0.766 nan 8.370 nan 0.000 0.543 147 D N -0.277 120.091 120.400 -0.053 0.000 2.587 147 D HA 0.624 5.265 4.640 0.001 0.000 0.233 147 D C 0.529 176.838 176.300 0.016 0.000 1.213 147 D CA 0.839 54.838 54.000 -0.001 0.000 0.827 147 D CB -0.410 40.388 40.800 -0.003 0.000 1.006 147 D HN 0.662 nan 8.370 nan 0.000 0.490 148 A N 0.149 122.969 122.820 -0.000 0.000 2.388 148 A HA 0.509 4.829 4.320 0.001 0.000 0.257 148 A C 0.395 178.077 177.584 0.162 0.000 1.095 148 A CA -0.309 51.719 52.037 -0.015 0.000 0.791 148 A CB 0.447 19.215 19.000 -0.387 0.000 1.029 148 A HN 0.414 nan 8.150 nan 0.000 0.489 149 E N 3.060 123.387 120.200 0.212 0.000 2.129 149 E HA 0.208 4.559 4.350 0.001 0.000 0.283 149 E C -1.705 175.108 176.600 0.356 0.000 1.080 149 E CA -1.899 54.638 56.400 0.229 0.000 0.867 149 E CB 0.725 30.514 29.700 0.149 0.000 1.056 149 E HN 0.373 nan 8.360 nan 0.000 0.404 150 P HA -0.131 nan 4.420 nan 0.000 0.217 150 P C 0.386 177.774 177.300 0.147 0.000 1.150 150 P CA 0.797 64.082 63.100 0.309 0.000 0.832 150 P CB 0.287 31.921 31.700 -0.110 0.000 0.787 151 D N -0.665 119.770 120.400 0.059 0.000 2.218 151 D HA -0.119 4.521 4.640 0.001 0.000 0.204 151 D C 1.931 178.214 176.300 -0.028 0.000 0.976 151 D CA 0.703 54.706 54.000 0.005 0.000 0.853 151 D CB -0.448 40.354 40.800 0.003 0.000 0.939 151 D HN 0.161 nan 8.370 nan 0.000 0.481 152 R N -0.074 120.423 120.500 -0.005 0.000 2.185 152 R HA -0.084 4.256 4.340 0.001 0.000 0.247 152 R C 1.715 177.865 176.300 -0.250 0.000 1.159 152 R CA 0.695 56.752 56.100 -0.071 0.000 0.988 152 R CB -0.130 30.191 30.300 0.035 0.000 0.871 152 R HN 0.268 nan 8.270 nan 0.000 0.458 153 L N 0.445 121.434 121.223 -0.391 0.000 2.628 153 L HA 0.066 4.407 4.340 0.001 0.000 0.229 153 L C 1.088 177.682 176.870 -0.459 0.000 1.137 153 L CA -0.259 54.164 54.840 -0.696 0.000 0.909 153 L CB -0.158 41.124 42.059 -1.295 0.000 1.137 153 L HN 0.088 nan 8.230 nan 0.000 0.470 154 N N 1.239 119.820 118.700 -0.199 0.000 2.084 154 N HA -0.140 4.601 4.740 0.001 0.000 0.190 154 N C 1.863 177.313 175.510 -0.099 0.000 1.030 154 N CA 1.551 54.552 53.050 -0.081 0.000 0.849 154 N CB -0.029 38.429 38.487 -0.048 0.000 1.012 154 N HN 0.314 nan 8.380 nan 0.000 0.423 155 I N 0.518 121.016 120.570 -0.120 0.000 2.286 155 I HA -0.176 3.995 4.170 0.001 0.000 0.245 155 I C 2.006 178.089 176.117 -0.057 0.000 1.104 155 I CA 0.520 61.775 61.300 -0.075 0.000 1.397 155 I CB -0.193 37.779 38.000 -0.047 0.000 1.072 155 I HN 0.040 nan 8.210 nan 0.000 0.417 156 L N -0.177 120.924 121.223 -0.203 0.000 2.013 156 L HA -0.226 4.115 4.340 0.001 0.000 0.212 156 L C 1.703 178.602 176.870 0.048 0.000 1.073 156 L CA 1.554 56.234 54.840 -0.267 0.000 0.753 156 L CB -0.398 41.220 42.059 -0.735 0.000 0.890 156 L HN 0.190 nan 8.230 nan 0.000 0.432 157 F N -0.811 119.083 119.950 -0.094 0.000 2.641 157 F HA 0.112 4.640 4.527 0.001 0.000 0.302 157 F C 2.089 177.819 175.800 -0.116 0.000 1.098 157 F CA -0.411 57.536 58.000 -0.089 0.000 1.318 157 F CB -0.931 38.000 39.000 -0.115 0.000 1.035 157 F HN 0.159 nan 8.300 nan 0.000 0.551 158 Q N 0.211 120.006 119.800 -0.009 0.000 2.061 158 Q HA -0.167 4.174 4.340 0.001 0.000 0.204 158 Q C -0.245 175.502 176.000 -0.422 0.000 0.984 158 Q CA 1.646 57.302 55.803 -0.245 0.000 0.846 158 Q CB 0.018 28.532 28.738 -0.374 0.000 0.902 158 Q HN 0.424 nan 8.270 nan 0.000 0.421 159 H N -0.107 118.856 119.070 -0.178 0.000 2.589 159 H HA 0.429 4.986 4.556 0.001 0.000 0.335 159 H C -1.319 173.560 175.328 -0.748 0.000 1.019 159 H CA -0.841 54.969 56.048 -0.397 0.000 1.213 159 H CB 1.483 30.986 29.762 -0.431 0.000 1.472 159 H HN 0.154 nan 8.280 nan 0.000 0.508 160 N N 0.187 118.721 118.700 -0.277 0.000 2.321 160 N HA 0.096 4.836 4.740 0.001 0.000 0.290 160 N C -1.107 174.504 175.510 0.168 0.000 1.212 160 N CA -0.890 52.084 53.050 -0.126 0.000 0.767 160 N CB 1.429 39.924 38.487 0.013 0.000 1.494 160 N HN 0.556 nan 8.380 nan 0.000 0.479 161 H N 0.500 119.768 119.070 0.330 0.000 2.948 161 H HA 0.012 4.569 4.556 0.001 0.000 0.351 161 H C 0.484 175.905 175.328 0.155 0.000 1.079 161 H CA 1.027 57.245 56.048 0.284 0.000 1.407 161 H CB 0.856 30.836 29.762 0.363 0.000 1.373 161 H HN 0.574 nan 8.280 nan 0.000 0.605 162 S N 2.598 118.293 115.700 -0.010 0.000 2.419 162 S HA -0.138 4.333 4.470 0.001 0.000 0.235 162 S C 1.009 175.750 174.600 0.235 0.000 1.019 162 S CA 1.406 59.661 58.200 0.092 0.000 0.982 162 S CB 0.115 63.320 63.200 0.008 0.000 0.789 162 S HN 0.642 nan 8.310 nan 0.000 0.490 163 D N -0.634 120.068 120.400 0.503 0.000 2.339 163 D HA 0.162 4.803 4.640 0.001 0.000 0.217 163 D C -0.238 176.154 176.300 0.154 0.000 1.050 163 D CA 0.195 54.370 54.000 0.291 0.000 0.856 163 D CB 0.154 41.129 40.800 0.292 0.000 0.922 163 D HN 0.305 nan 8.370 nan 0.000 0.518 164 F N 2.154 121.997 119.950 -0.179 0.000 2.739 164 F HA 0.274 4.802 4.527 0.001 0.000 0.345 164 F C -2.364 173.349 175.800 -0.146 0.000 1.373 164 F CA -2.443 55.367 58.000 -0.318 0.000 1.160 164 F CB 0.801 39.391 39.000 -0.684 0.000 1.137 164 F HN -0.245 nan 8.300 nan 0.000 0.524 165 P HA 0.229 nan 4.420 nan 0.000 0.272 165 P C -0.505 176.338 177.300 -0.761 0.000 1.223 165 P CA 0.195 63.035 63.100 -0.434 0.000 0.784 165 P CB 1.944 33.418 31.700 -0.377 0.000 0.923 166 I N 2.268 122.343 120.570 -0.825 0.000 2.499 166 I HA 0.312 4.482 4.170 0.001 0.000 0.288 166 I C -0.779 175.017 176.117 -0.535 0.000 1.048 166 I CA -0.816 60.068 61.300 -0.693 0.000 1.062 166 I CB 1.614 39.191 38.000 -0.706 0.000 1.238 166 I HN 0.236 nan 8.210 nan 0.000 0.426 167 Y N 5.026 125.366 120.300 0.066 0.000 2.409 167 Y HA 0.385 4.935 4.550 0.001 0.000 0.343 167 Y C -0.444 175.411 175.900 -0.075 0.000 0.973 167 Y CA -1.030 57.094 58.100 0.040 0.000 1.064 167 Y CB 1.454 39.889 38.460 -0.041 0.000 1.207 167 Y HN 0.391 nan 8.280 nan 0.000 0.452 168 Y N 3.166 123.372 120.300 -0.156 0.000 2.304 168 Y HA 0.473 5.023 4.550 0.001 0.000 0.328 168 Y C -0.495 175.171 175.900 -0.391 0.000 1.123 168 Y CA -0.564 57.090 58.100 -0.744 0.000 1.218 168 Y CB 0.820 38.883 38.460 -0.662 0.000 1.207 168 Y HN 0.551 nan 8.280 nan 0.000 0.495 169 E N 3.014 122.537 120.200 -1.128 0.000 2.238 169 E HA 0.159 4.510 4.350 0.001 0.000 0.267 169 E C 0.400 176.366 176.600 -1.057 0.000 0.887 169 E CA -0.065 55.864 56.400 -0.785 0.000 0.769 169 E CB 1.926 31.407 29.700 -0.364 0.000 1.187 169 E HN 0.809 nan 8.360 nan 0.000 0.416 170 T N -2.041 112.134 114.554 -0.631 0.000 2.985 170 T HA -0.073 4.277 4.350 0.001 0.000 0.266 170 T C 0.556 175.172 174.700 -0.139 0.000 1.076 170 T CA 0.477 62.357 62.100 -0.367 0.000 1.135 170 T CB 0.107 68.913 68.868 -0.103 0.000 0.890 170 T HN 0.183 nan 8.240 nan 0.000 0.480 171 D N 1.306 121.627 120.400 -0.132 0.000 2.454 171 D HA 0.164 4.804 4.640 0.001 0.000 0.225 171 D C 0.997 177.281 176.300 -0.026 0.000 1.081 171 D CA -1.259 52.698 54.000 -0.073 0.000 0.864 171 D CB 0.232 40.972 40.800 -0.099 0.000 1.040 171 D HN 0.464 nan 8.370 nan 0.000 0.517 172 W N 3.648 124.987 121.300 0.064 0.000 2.363 172 W HA -0.232 4.429 4.660 0.001 0.000 0.296 172 W C 0.677 177.276 176.519 0.134 0.000 1.212 172 W CA 0.358 57.779 57.345 0.127 0.000 1.260 172 W CB -0.869 28.739 29.460 0.246 0.000 1.131 172 W HN 0.455 nan 8.180 nan 0.000 0.530 173 Y N 2.238 121.949 120.300 -0.981 0.000 2.220 173 Y HA -0.073 4.478 4.550 0.001 0.000 0.291 173 Y C 3.183 178.848 175.900 -0.392 0.000 1.129 173 Y CA 2.785 60.242 58.100 -1.072 0.000 1.161 173 Y CB -0.771 36.897 38.460 -1.319 0.000 0.997 173 Y HN -0.148 nan 8.280 nan 0.000 0.522 174 R N -0.135 120.243 120.500 -0.204 0.000 2.081 174 R HA -0.182 4.159 4.340 0.001 0.000 0.235 174 R C 2.149 178.366 176.300 -0.138 0.000 1.131 174 R CA 1.593 57.604 56.100 -0.148 0.000 0.960 174 R CB -0.587 29.667 30.300 -0.077 0.000 0.856 174 R HN 0.451 nan 8.270 nan 0.000 0.436 175 L N 1.140 122.312 121.223 -0.084 0.000 1.970 175 L HA -0.190 4.151 4.340 0.001 0.000 0.212 175 L C 2.044 178.900 176.870 -0.024 0.000 1.071 175 L CA 1.812 56.636 54.840 -0.027 0.000 0.751 175 L CB -0.589 41.493 42.059 0.038 0.000 0.889 175 L HN 0.247 nan 8.230 nan 0.000 0.432 176 L N -1.026 120.190 121.223 -0.011 0.000 2.056 176 L HA -0.161 4.179 4.340 0.001 0.000 0.207 176 L C 2.483 179.279 176.870 -0.122 0.000 1.078 176 L CA 1.802 56.634 54.840 -0.013 0.000 0.749 176 L CB -1.485 40.626 42.059 0.087 0.000 0.901 176 L HN 0.508 nan 8.230 nan 0.000 0.433 177 T N -3.089 111.296 114.554 -0.281 0.000 2.915 177 T HA -0.066 4.284 4.350 0.001 0.000 0.269 177 T C 1.901 176.522 174.700 -0.132 0.000 1.071 177 T CA 0.935 62.865 62.100 -0.284 0.000 1.132 177 T CB -0.634 67.932 68.868 -0.502 0.000 0.878 177 T HN 0.369 nan 8.240 nan 0.000 0.479 178 G N 1.266 110.003 108.800 -0.105 0.000 2.443 178 G HA2 -0.124 3.837 3.960 0.001 0.000 0.219 178 G HA3 -0.124 3.837 3.960 0.001 0.000 0.219 178 G C 1.543 176.441 174.900 -0.003 0.000 1.131 178 G CA 0.803 45.882 45.100 -0.036 0.000 0.775 178 G HN 0.599 nan 8.290 nan 0.000 0.547 179 K N -0.355 120.039 120.400 -0.010 0.000 2.166 179 K HA 0.234 4.554 4.320 0.001 0.000 0.201 179 K C 2.302 178.916 176.600 0.024 0.000 1.052 179 K CA 0.158 56.453 56.287 0.014 0.000 0.969 179 K CB -0.146 32.364 32.500 0.016 0.000 0.761 179 K HN 0.238 nan 8.250 nan 0.000 0.459 180 L N 1.307 122.530 121.223 0.002 0.000 2.046 180 L HA -0.151 4.190 4.340 0.001 0.000 0.208 180 L C 2.207 179.110 176.870 0.054 0.000 1.077 180 L CA 1.037 55.886 54.840 0.016 0.000 0.747 180 L CB -0.333 41.712 42.059 -0.024 0.000 0.896 180 L HN 0.246 nan 8.230 nan 0.000 0.432 181 I N -1.135 119.467 120.570 0.053 0.000 2.208 181 I HA -0.264 3.906 4.170 0.001 0.000 0.245 181 I C 2.215 178.431 176.117 0.165 0.000 1.097 181 I CA 1.575 62.936 61.300 0.101 0.000 1.363 181 I CB -0.302 37.768 38.000 0.116 0.000 1.051 181 I HN 0.069 nan 8.210 nan 0.000 0.413 182 V N 1.060 121.056 119.914 0.136 0.000 2.261 182 V HA -0.344 3.776 4.120 0.001 0.000 0.246 182 V C 2.182 178.346 176.094 0.116 0.000 1.047 182 V CA 2.638 65.015 62.300 0.128 0.000 1.015 182 V CB -1.145 30.726 31.823 0.080 0.000 0.642 182 V HN 0.519 nan 8.190 nan 0.000 0.446 183 N N 0.299 119.055 118.700 0.093 0.000 2.120 183 N HA -0.150 4.590 4.740 0.001 0.000 0.188 183 N C 1.882 177.459 175.510 0.112 0.000 1.024 183 N CA 1.181 54.284 53.050 0.089 0.000 0.852 183 N CB -0.315 38.216 38.487 0.073 0.000 1.003 183 N HN 0.494 nan 8.380 nan 0.000 0.424 184 A N 0.384 123.278 122.820 0.123 0.000 1.969 184 A HA -0.114 4.207 4.320 0.001 0.000 0.218 184 A C 2.295 179.979 177.584 0.167 0.000 1.169 184 A CA 0.940 53.061 52.037 0.140 0.000 0.635 184 A CB -0.663 18.415 19.000 0.129 0.000 0.810 184 A HN 0.455 nan 8.150 nan 0.000 0.445 185 C N -1.227 118.190 119.300 0.194 0.000 2.485 185 C HA 0.198 4.658 4.460 0.001 0.000 0.278 185 C C 2.462 177.574 174.990 0.203 0.000 1.356 185 C CA 0.560 59.723 59.018 0.241 0.000 1.747 185 C CB -0.999 26.945 27.740 0.339 0.000 2.001 185 C HN 0.617 nan 8.230 nan 0.000 0.501 186 I N 0.962 121.625 120.570 0.154 0.000 2.628 186 I HA -0.019 4.151 4.170 0.001 0.000 0.255 186 I C 2.030 178.204 176.117 0.095 0.000 1.119 186 I CA 0.915 62.284 61.300 0.116 0.000 1.448 186 I CB -0.432 37.619 38.000 0.085 0.000 1.133 186 I HN 0.251 nan 8.210 nan 0.000 0.438 187 N N 1.286 120.043 118.700 0.095 0.000 2.080 187 N HA -0.096 4.645 4.740 0.001 0.000 0.189 187 N C -0.905 174.650 175.510 0.075 0.000 1.036 187 N CA 1.472 54.569 53.050 0.078 0.000 0.846 187 N CB -1.718 36.817 38.487 0.080 0.000 1.015 187 N HN 0.169 nan 8.380 nan 0.000 0.423 188 P HA -0.064 nan 4.420 nan 0.000 0.215 188 P C 1.405 178.751 177.300 0.077 0.000 1.153 188 P CA 0.798 63.958 63.100 0.101 0.000 0.853 188 P CB 0.094 31.887 31.700 0.154 0.000 0.788 189 L N -0.551 120.724 121.223 0.087 0.000 2.056 189 L HA -0.137 4.204 4.340 0.001 0.000 0.207 189 L C 2.534 179.373 176.870 -0.052 0.000 1.078 189 L CA 2.423 57.276 54.840 0.023 0.000 0.749 189 L CB -2.024 40.075 42.059 0.066 0.000 0.901 189 L HN 0.092 nan 8.230 nan 0.000 0.433 190 T N -3.492 111.054 114.554 -0.014 0.000 2.788 190 T HA -0.143 4.207 4.350 0.001 0.000 0.268 190 T C 1.934 176.616 174.700 -0.030 0.000 1.044 190 T CA 0.942 63.025 62.100 -0.029 0.000 1.139 190 T CB -0.624 68.246 68.868 0.004 0.000 0.867 190 T HN 0.246 nan 8.240 nan 0.000 0.454 191 A N 1.338 124.152 122.820 -0.010 0.000 1.933 191 A HA 0.167 4.488 4.320 0.001 0.000 0.218 191 A C 2.326 179.892 177.584 -0.030 0.000 1.175 191 A CA 1.292 53.322 52.037 -0.011 0.000 0.628 191 A CB -0.829 18.173 19.000 0.004 0.000 0.814 191 A HN 0.484 nan 8.150 nan 0.000 0.444 192 L N -0.988 120.209 121.223 -0.043 0.000 2.095 192 L HA 0.007 4.347 4.340 0.001 0.000 0.204 192 L C 2.248 179.064 176.870 -0.090 0.000 1.080 192 L CA 0.920 55.725 54.840 -0.058 0.000 0.759 192 L CB -0.219 41.812 42.059 -0.047 0.000 0.914 192 L HN 0.321 nan 8.230 nan 0.000 0.439 193 L N -1.274 119.862 121.223 -0.145 0.000 2.418 193 L HA -0.004 4.336 4.340 0.001 0.000 0.218 193 L C 0.504 177.318 176.870 -0.093 0.000 1.125 193 L CA 0.079 54.806 54.840 -0.187 0.000 0.835 193 L CB -0.267 41.556 42.059 -0.392 0.000 0.953 193 L HN 0.285 nan 8.230 nan 0.000 0.454 194 Q N 0.527 120.289 119.800 -0.063 0.000 2.443 194 Q HA -0.170 4.171 4.340 0.001 0.000 0.337 194 Q C -0.635 175.358 176.000 -0.013 0.000 1.401 194 Q CA 0.409 56.195 55.803 -0.029 0.000 0.943 194 Q CB -1.743 26.985 28.738 -0.017 0.000 1.177 194 Q HN 0.454 nan 8.270 nan 0.000 0.394 195 V N -3.527 116.377 119.914 -0.016 0.000 3.001 195 V HA 0.626 4.747 4.120 0.001 0.000 0.314 195 V C 0.205 176.310 176.094 0.018 0.000 1.099 195 V CA -1.385 60.924 62.300 0.016 0.000 0.989 195 V CB 2.146 33.995 31.823 0.043 0.000 1.040 195 V HN 0.191 nan 8.190 nan 0.000 0.434 196 K N 1.799 122.216 120.400 0.029 0.000 2.230 196 K HA 0.238 4.558 4.320 0.001 0.000 0.253 196 K C 1.000 177.620 176.600 0.033 0.000 1.008 196 K CA 0.084 56.387 56.287 0.027 0.000 0.910 196 K CB 0.158 32.673 32.500 0.025 0.000 0.994 196 K HN 0.754 nan 8.250 nan 0.000 0.495 197 N N 0.755 119.472 118.700 0.029 0.000 2.137 197 N HA -0.151 4.589 4.740 0.001 0.000 0.190 197 N C 1.677 177.209 175.510 0.037 0.000 1.017 197 N CA 1.561 54.630 53.050 0.032 0.000 0.859 197 N CB -0.517 37.985 38.487 0.024 0.000 1.002 197 N HN 0.784 nan 8.380 nan 0.000 0.428 198 G N 0.642 109.461 108.800 0.031 0.000 2.443 198 G HA2 -0.206 3.755 3.960 0.001 0.000 0.219 198 G HA3 -0.206 3.755 3.960 0.001 0.000 0.219 198 G C 1.326 176.257 174.900 0.052 0.000 1.131 198 G CA 0.309 45.426 45.100 0.028 0.000 0.775 198 G HN 0.336 nan 8.290 nan 0.000 0.547 199 E N -0.045 120.200 120.200 0.075 0.000 2.265 199 E HA -0.025 4.325 4.350 0.001 0.000 0.196 199 E C 2.421 179.142 176.600 0.203 0.000 0.996 199 E CA 0.209 56.685 56.400 0.127 0.000 0.832 199 E CB -0.110 29.681 29.700 0.152 0.000 0.756 199 E HN 0.449 nan 8.360 nan 0.000 0.491 200 L N 0.259 121.580 121.223 0.163 0.000 2.201 200 L HA -0.162 4.178 4.340 0.001 0.000 0.212 200 L C 2.272 179.236 176.870 0.157 0.000 1.105 200 L CA 0.779 55.735 54.840 0.194 0.000 0.775 200 L CB -0.230 41.907 42.059 0.131 0.000 0.913 200 L HN 0.190 nan 8.230 nan 0.000 0.440 201 L N -0.881 120.392 121.223 0.084 0.000 2.253 201 L HA -0.040 4.301 4.340 0.001 0.000 0.205 201 L C 2.469 179.359 176.870 0.034 0.000 1.078 201 L CA 1.265 56.127 54.840 0.037 0.000 0.805 201 L CB -0.355 41.697 42.059 -0.012 0.000 0.963 201 L HN 0.331 nan 8.230 nan 0.000 0.459 202 T N -4.717 109.857 114.554 0.035 0.000 3.107 202 T HA 0.049 4.399 4.350 0.001 0.000 0.249 202 T C 0.680 175.370 174.700 -0.015 0.000 1.096 202 T CA -0.012 62.093 62.100 0.009 0.000 1.012 202 T CB -0.203 68.669 68.868 0.006 0.000 0.977 202 T HN -0.017 nan 8.240 nan 0.000 0.527 203 T N 3.758 118.300 114.554 -0.019 0.000 2.821 203 T HA 0.373 4.723 4.350 0.001 0.000 0.307 203 T C -1.960 172.682 174.700 -0.096 0.000 1.034 203 T CA -1.311 60.696 62.100 -0.155 0.000 0.953 203 T CB 1.703 70.292 68.868 -0.465 0.000 0.968 203 T HN -0.083 nan 8.240 nan 0.000 0.462 204 P HA -0.227 nan 4.420 nan 0.000 0.217 204 P C 1.553 178.870 177.300 0.029 0.000 1.162 204 P CA 1.236 64.331 63.100 -0.009 0.000 0.901 204 P CB 0.141 31.828 31.700 -0.022 0.000 0.793 205 A N -2.006 120.801 122.820 -0.022 0.000 1.969 205 A HA -0.208 4.112 4.320 0.001 0.000 0.218 205 A C 2.029 179.785 177.584 0.286 0.000 1.169 205 A CA 1.343 53.437 52.037 0.095 0.000 0.635 205 A CB -1.693 17.346 19.000 0.063 0.000 0.810 205 A HN 0.115 nan 8.150 nan 0.000 0.445 206 Y N -0.872 119.490 120.300 0.104 0.000 2.242 206 Y HA -0.076 4.474 4.550 -0.000 0.000 0.291 206 Y C 2.187 178.198 175.900 0.186 0.000 1.137 206 Y CA 0.619 58.792 58.100 0.122 0.000 1.181 206 Y CB -1.116 37.385 38.460 0.068 0.000 0.989 206 Y HN 0.328 nan 8.280 nan 0.000 0.527 207 L N 0.338 121.751 121.223 0.317 0.000 2.017 207 L HA -0.100 4.240 4.340 0.001 0.000 0.208 207 L C 2.395 179.446 176.870 0.301 0.000 1.073 207 L CA 2.014 57.028 54.840 0.290 0.000 0.745 207 L CB -0.977 41.204 42.059 0.205 0.000 0.894 207 L HN 0.087 nan 8.230 nan 0.000 0.432 208 A N -1.055 121.900 122.820 0.225 0.000 1.902 208 A HA -0.262 4.058 4.320 0.001 0.000 0.217 208 A C 2.297 179.957 177.584 0.127 0.000 1.181 208 A CA 1.912 54.034 52.037 0.141 0.000 0.623 208 A CB -1.196 17.869 19.000 0.109 0.000 0.818 208 A HN 0.547 nan 8.150 nan 0.000 0.443 209 F N -0.416 119.587 119.950 0.089 0.000 2.102 209 F HA -0.159 4.370 4.527 0.002 0.000 0.298 209 F C 2.396 178.219 175.800 0.039 0.000 1.105 209 F CA 2.043 60.072 58.000 0.049 0.000 1.239 209 F CB -0.162 38.903 39.000 0.109 0.000 0.991 209 F HN 0.236 nan 8.300 nan 0.000 0.474 210 M N 0.289 120.124 119.600 0.392 0.000 2.106 210 M HA -0.314 4.166 4.480 0.001 0.000 0.259 210 M C 2.320 178.724 176.300 0.173 0.000 1.068 210 M CA 1.937 57.439 55.300 0.337 0.000 1.100 210 M CB -0.304 32.548 32.600 0.420 0.000 1.351 210 M HN 0.086 nan 8.290 nan 0.000 0.404 211 K N 0.165 120.565 120.400 -0.000 0.000 2.063 211 K HA -0.168 4.152 4.320 0.001 0.000 0.208 211 K C 1.786 178.186 176.600 -0.333 0.000 1.048 211 K CA 1.378 57.359 56.287 -0.509 0.000 0.928 211 K CB -0.201 31.965 32.500 -0.556 0.000 0.713 211 K HN 0.401 nan 8.250 nan 0.000 0.442 212 L N 0.324 121.342 121.223 -0.342 0.000 2.046 212 L HA -0.198 4.142 4.340 0.001 0.000 0.208 212 L C 2.336 178.936 176.870 -0.450 0.000 1.077 212 L CA 0.887 55.422 54.840 -0.508 0.000 0.747 212 L CB -0.380 41.130 42.059 -0.914 0.000 0.896 212 L HN 0.037 nan 8.230 nan 0.000 0.432 213 V N -0.417 119.300 119.914 -0.329 0.000 2.295 213 V HA -0.319 3.802 4.120 0.001 0.000 0.246 213 V C 2.239 178.331 176.094 -0.003 0.000 1.049 213 V CA 1.931 64.172 62.300 -0.098 0.000 1.024 213 V CB -0.625 31.246 31.823 0.080 0.000 0.648 213 V HN 0.351 nan 8.190 nan 0.000 0.447 214 F N 1.101 120.992 119.950 -0.097 0.000 2.091 214 F HA -0.282 4.246 4.527 0.001 0.000 0.299 214 F C 2.550 178.285 175.800 -0.109 0.000 1.103 214 F CA 2.175 60.140 58.000 -0.057 0.000 1.228 214 F CB -0.336 38.601 39.000 -0.105 0.000 0.984 214 F HN 0.169 nan 8.300 nan 0.000 0.477 215 Q N 0.074 119.806 119.800 -0.113 0.000 2.096 215 Q HA -0.234 4.106 4.340 0.001 0.000 0.204 215 Q C 2.113 177.994 176.000 -0.199 0.000 0.982 215 Q CA 2.121 57.819 55.803 -0.174 0.000 0.850 215 Q CB -0.377 28.286 28.738 -0.125 0.000 0.901 215 Q HN 0.608 nan 8.270 nan 0.000 0.422 216 E N 0.717 120.828 120.200 -0.149 0.000 2.031 216 E HA -0.185 4.165 4.350 0.001 0.000 0.193 216 E C 2.066 178.594 176.600 -0.120 0.000 0.994 216 E CA 1.017 57.359 56.400 -0.096 0.000 0.800 216 E CB -0.207 29.476 29.700 -0.029 0.000 0.752 216 E HN 0.354 nan 8.360 nan 0.000 0.447 217 A N 1.172 123.906 122.820 -0.143 0.000 1.902 217 A HA -0.223 4.097 4.320 0.001 0.000 0.217 217 A C 2.440 179.900 177.584 -0.206 0.000 1.181 217 A CA 1.420 53.381 52.037 -0.127 0.000 0.623 217 A CB -1.190 17.756 19.000 -0.090 0.000 0.818 217 A HN 0.489 nan 8.150 nan 0.000 0.443 218 C N -0.633 118.412 119.300 -0.424 0.000 2.398 218 C HA -0.144 4.316 4.460 0.001 0.000 0.276 218 C C 2.806 177.671 174.990 -0.209 0.000 1.222 218 C CA 1.932 60.679 59.018 -0.452 0.000 1.746 218 C CB -1.137 26.092 27.740 -0.852 0.000 2.039 218 C HN 0.661 nan 8.230 nan 0.000 0.470 219 R N 0.791 121.189 120.500 -0.171 0.000 2.081 219 R HA 0.014 4.354 4.340 0.001 0.000 0.235 219 R C 1.918 178.185 176.300 -0.056 0.000 1.131 219 R CA 2.022 58.067 56.100 -0.091 0.000 0.960 219 R CB -0.964 29.289 30.300 -0.078 0.000 0.856 219 R HN 0.662 nan 8.270 nan 0.000 0.436 220 I N 0.124 120.660 120.570 -0.056 0.000 2.226 220 I HA -0.265 3.906 4.170 0.001 0.000 0.245 220 I C 1.774 177.902 176.117 0.018 0.000 1.100 220 I CA 1.235 62.518 61.300 -0.028 0.000 1.374 220 I CB -0.140 37.839 38.000 -0.036 0.000 1.057 220 I HN 0.144 nan 8.210 nan 0.000 0.413 221 L N -0.010 121.233 121.223 0.033 0.000 2.492 221 L HA 0.005 4.345 4.340 0.001 0.000 0.223 221 L C 0.532 177.496 176.870 0.158 0.000 1.132 221 L CA 0.251 55.172 54.840 0.135 0.000 0.850 221 L CB -0.295 41.805 42.059 0.068 0.000 0.966 221 L HN 0.155 nan 8.230 nan 0.000 0.454 222 K N 1.085 121.516 120.400 0.051 0.000 3.244 222 K HA -0.165 4.155 4.320 0.001 0.000 0.270 222 K C -0.440 176.193 176.600 0.054 0.000 1.016 222 K CA 0.193 56.499 56.287 0.032 0.000 0.754 222 K CB -1.729 30.780 32.500 0.016 0.000 1.326 222 K HN 0.260 nan 8.250 nan 0.000 0.465 223 L N 0.746 121.985 121.223 0.027 0.000 2.455 223 L HA -0.000 4.340 4.340 0.001 0.000 0.272 223 L C 2.301 179.192 176.870 0.035 0.000 1.174 223 L CA 0.752 55.612 54.840 0.034 0.000 0.869 223 L CB 0.290 42.353 42.059 0.007 0.000 1.130 223 L HN 0.580 nan 8.230 nan 0.000 0.474 224 E N 4.076 124.299 120.200 0.039 0.000 2.012 224 E HA -0.241 4.109 4.350 0.001 0.000 0.211 224 E C 0.981 177.605 176.600 0.039 0.000 1.029 224 E CA 1.841 58.258 56.400 0.028 0.000 0.867 224 E CB -0.275 29.436 29.700 0.019 0.000 0.790 224 E HN 0.742 nan 8.360 nan 0.000 0.482 225 N N 1.112 119.844 118.700 0.052 0.000 2.500 225 N HA 0.103 4.843 4.740 0.001 0.000 0.236 225 N C 0.377 175.962 175.510 0.125 0.000 1.022 225 N CA 0.188 53.280 53.050 0.070 0.000 0.935 225 N CB 0.991 39.512 38.487 0.056 0.000 1.147 225 N HN 0.501 nan 8.380 nan 0.000 0.512 226 E N 2.231 122.517 120.200 0.143 0.000 2.046 226 E HA -0.142 4.208 4.350 0.001 0.000 0.190 226 E C 0.853 177.640 176.600 0.312 0.000 0.982 226 E CA 1.100 57.655 56.400 0.258 0.000 0.800 226 E CB 0.254 30.073 29.700 0.200 0.000 0.756 226 E HN 0.655 nan 8.360 nan 0.000 0.449 227 E N 1.105 121.418 120.200 0.189 0.000 2.110 227 E HA -0.202 4.148 4.350 0.001 0.000 0.193 227 E C 2.079 178.763 176.600 0.141 0.000 0.988 227 E CA 0.889 57.386 56.400 0.163 0.000 0.804 227 E CB -0.027 29.735 29.700 0.104 0.000 0.745 227 E HN 0.102 nan 8.360 nan 0.000 0.458 228 K N 0.886 121.356 120.400 0.118 0.000 2.062 228 K HA -0.076 4.245 4.320 0.001 0.000 0.205 228 K C 2.167 178.824 176.600 0.095 0.000 1.051 228 K CA 1.049 57.381 56.287 0.076 0.000 0.941 228 K CB -0.068 32.467 32.500 0.058 0.000 0.719 228 K HN 0.065 nan 8.250 nan 0.000 0.440 229 A N 1.560 124.496 122.820 0.194 0.000 1.902 229 A HA -0.199 4.121 4.320 0.001 0.000 0.217 229 A C 2.034 179.754 177.584 0.227 0.000 1.181 229 A CA 1.241 53.445 52.037 0.278 0.000 0.623 229 A CB -1.232 18.023 19.000 0.425 0.000 0.818 229 A HN 0.767 nan 8.150 nan 0.000 0.443 230 W N 0.809 121.968 121.300 -0.235 0.000 2.363 230 W HA -0.205 4.455 4.660 0.000 0.000 0.296 230 W C 1.732 178.043 176.519 -0.346 0.000 1.212 230 W CA 1.734 58.604 57.345 -0.791 0.000 1.260 230 W CB -0.025 28.877 29.460 -0.931 0.000 1.131 230 W HN 0.519 nan 8.180 nan 0.000 0.530 231 E N 0.002 120.047 120.200 -0.259 0.000 2.077 231 E HA -0.269 4.081 4.350 0.001 0.000 0.193 231 E C 2.233 178.661 176.600 -0.286 0.000 0.989 231 E CA 1.577 57.782 56.400 -0.325 0.000 0.800 231 E CB -0.421 29.191 29.700 -0.147 0.000 0.746 231 E HN 0.186 nan 8.360 nan 0.000 0.452 232 R N 0.646 121.052 120.500 -0.157 0.000 2.080 232 R HA -0.173 4.168 4.340 0.001 0.000 0.236 232 R C 2.225 178.453 176.300 -0.120 0.000 1.137 232 R CA 1.573 57.616 56.100 -0.096 0.000 0.943 232 R CB -0.414 29.879 30.300 -0.013 0.000 0.846 232 R HN 0.043 nan 8.270 nan 0.000 0.431 233 V N 1.386 121.228 119.914 -0.119 0.000 2.250 233 V HA -0.346 3.774 4.120 0.001 0.000 0.250 233 V C 2.421 178.369 176.094 -0.244 0.000 1.060 233 V CA 2.338 64.572 62.300 -0.110 0.000 1.030 233 V CB -0.643 31.175 31.823 -0.008 0.000 0.643 233 V HN 0.509 nan 8.190 nan 0.000 0.445 234 Q N -0.510 118.997 119.800 -0.489 0.000 2.119 234 Q HA -0.113 4.228 4.340 0.001 0.000 0.201 234 Q C 2.430 178.278 176.000 -0.254 0.000 0.972 234 Q CA 1.535 57.068 55.803 -0.451 0.000 0.847 234 Q CB -0.451 27.888 28.738 -0.665 0.000 0.903 234 Q HN 0.686 nan 8.270 nan 0.000 0.433 235 A N 0.581 123.266 122.820 -0.224 0.000 1.873 235 A HA -0.191 4.129 4.320 0.001 0.000 0.218 235 A C 2.345 179.873 177.584 -0.093 0.000 1.193 235 A CA 1.771 53.726 52.037 -0.137 0.000 0.629 235 A CB -0.901 18.030 19.000 -0.115 0.000 0.826 235 A HN 0.231 nan 8.150 nan 0.000 0.447 236 V N -1.259 118.608 119.914 -0.079 0.000 2.427 236 V HA -0.268 3.852 4.120 0.001 0.000 0.248 236 V C 2.625 178.699 176.094 -0.034 0.000 1.051 236 V CA 1.682 63.957 62.300 -0.042 0.000 1.048 236 V CB -1.048 30.763 31.823 -0.020 0.000 0.666 236 V HN 0.729 nan 8.190 nan 0.000 0.456 237 C N 0.828 120.098 119.300 -0.050 0.000 2.398 237 C HA -0.164 4.297 4.460 0.001 0.000 0.276 237 C C 2.953 177.923 174.990 -0.033 0.000 1.222 237 C CA 1.261 60.258 59.018 -0.036 0.000 1.746 237 C CB -1.569 26.137 27.740 -0.057 0.000 2.039 237 C HN 0.688 nan 8.230 nan 0.000 0.470 238 G N -0.799 107.969 108.800 -0.054 0.000 2.421 238 G HA2 -0.239 3.721 3.960 0.001 0.000 0.216 238 G HA3 -0.239 3.721 3.960 0.001 0.000 0.216 238 G C 1.502 176.385 174.900 -0.029 0.000 1.171 238 G CA 0.757 45.831 45.100 -0.044 0.000 0.775 238 G HN 0.726 nan 8.290 nan 0.000 0.543 239 Q N -0.034 119.749 119.800 -0.029 0.000 2.170 239 Q HA -0.071 4.269 4.340 0.001 0.000 0.203 239 Q C 2.074 178.070 176.000 -0.007 0.000 0.976 239 Q CA 1.488 57.280 55.803 -0.017 0.000 0.858 239 Q CB -0.166 28.561 28.738 -0.017 0.000 0.907 239 Q HN 0.600 nan 8.270 nan 0.000 0.433 240 T N -2.218 112.333 114.554 -0.004 0.000 3.243 240 T HA 0.210 4.561 4.350 0.001 0.000 0.264 240 T C 1.045 175.749 174.700 0.007 0.000 1.000 240 T CA -0.491 61.612 62.100 0.005 0.000 0.901 240 T CB 0.123 68.998 68.868 0.011 0.000 1.083 240 T HN 0.283 nan 8.240 nan 0.000 0.559 241 K N 1.251 121.653 120.400 0.002 0.000 2.113 241 K HA -0.139 4.182 4.320 0.001 0.000 0.208 241 K C 1.419 178.026 176.600 0.012 0.000 1.047 241 K CA 1.393 57.684 56.287 0.006 0.000 0.928 241 K CB -0.181 32.319 32.500 0.001 0.000 0.716 241 K HN 0.239 nan 8.250 nan 0.000 0.446 242 E N 0.710 120.916 120.200 0.010 0.000 2.479 242 E HA 0.100 4.450 4.350 0.001 0.000 0.193 242 E C -0.365 176.243 176.600 0.013 0.000 1.049 242 E CA -0.000 56.407 56.400 0.012 0.000 0.870 242 E CB 0.010 29.715 29.700 0.009 0.000 0.944 242 E HN 0.331 nan 8.360 nan 0.000 0.492 243 N N 1.489 120.198 118.700 0.015 0.000 2.524 243 N HA 0.146 4.887 4.740 0.001 0.000 0.283 243 N C 0.028 175.549 175.510 0.018 0.000 1.142 243 N CA -0.077 52.983 53.050 0.016 0.000 0.984 243 N CB 0.912 39.410 38.487 0.019 0.000 1.155 243 N HN -0.083 nan 8.380 nan 0.000 0.467 244 R N 0.402 120.912 120.500 0.017 0.000 2.254 244 R HA 0.229 4.569 4.340 0.001 0.000 0.318 244 R C 0.400 176.712 176.300 0.020 0.000 1.031 244 R CA -0.490 55.620 56.100 0.017 0.000 0.905 244 R CB 0.652 30.960 30.300 0.013 0.000 1.050 244 R HN 0.685 nan 8.270 nan 0.000 0.456 245 S N 1.141 116.855 115.700 0.023 0.000 2.584 245 S HA -0.056 4.414 4.470 0.001 0.000 0.270 245 S C 1.484 176.101 174.600 0.029 0.000 1.346 245 S CA -0.167 58.050 58.200 0.029 0.000 1.018 245 S CB 1.383 64.603 63.200 0.035 0.000 0.899 245 S HN 0.712 nan 8.310 nan 0.000 0.542 246 S N 1.922 117.643 115.700 0.034 0.000 2.419 246 S HA -0.222 4.249 4.470 0.001 0.000 0.235 246 S C 1.741 176.362 174.600 0.034 0.000 1.019 246 S CA 1.320 59.541 58.200 0.034 0.000 0.982 246 S CB -0.738 62.486 63.200 0.040 0.000 0.789 246 S HN 0.785 nan 8.310 nan 0.000 0.490 247 M N 0.244 119.867 119.600 0.038 0.000 2.236 247 M HA 0.132 4.613 4.480 0.001 0.000 0.266 247 M C 1.992 178.305 176.300 0.021 0.000 1.070 247 M CA 0.924 56.245 55.300 0.036 0.000 1.137 247 M CB -0.190 32.439 32.600 0.047 0.000 1.378 247 M HN 0.406 nan 8.290 nan 0.000 0.426 248 L N 0.131 121.365 121.223 0.018 0.000 2.017 248 L HA -0.115 4.225 4.340 0.001 0.000 0.208 248 L C 2.096 178.970 176.870 0.006 0.000 1.073 248 L CA 1.700 56.545 54.840 0.008 0.000 0.745 248 L CB -1.032 41.031 42.059 0.007 0.000 0.894 248 L HN 0.164 nan 8.230 nan 0.000 0.432 249 V N 0.156 120.077 119.914 0.011 0.000 2.287 249 V HA -0.323 3.797 4.120 0.001 0.000 0.248 249 V C 2.385 178.483 176.094 0.007 0.000 1.053 249 V CA 2.052 64.357 62.300 0.009 0.000 1.027 249 V CB -0.803 31.028 31.823 0.013 0.000 0.646 249 V HN 0.447 nan 8.190 nan 0.000 0.447 250 D N -0.127 120.280 120.400 0.011 0.000 2.104 250 D HA -0.148 4.492 4.640 0.001 0.000 0.194 250 D C 2.171 178.468 176.300 -0.005 0.000 0.994 250 D CA 1.433 55.437 54.000 0.007 0.000 0.830 250 D CB -0.485 40.326 40.800 0.017 0.000 0.959 250 D HN 0.296 nan 8.370 nan 0.000 0.452 251 V N 1.035 120.945 119.914 -0.007 0.000 2.287 251 V HA -0.227 3.894 4.120 0.001 0.000 0.248 251 V C 2.521 178.606 176.094 -0.016 0.000 1.053 251 V CA 1.169 63.459 62.300 -0.017 0.000 1.027 251 V CB -0.362 31.451 31.823 -0.018 0.000 0.646 251 V HN 0.199 nan 8.190 nan 0.000 0.447 252 I N 0.676 121.240 120.570 -0.010 0.000 2.264 252 I HA -0.180 3.990 4.170 0.001 0.000 0.248 252 I C 2.303 178.414 176.117 -0.010 0.000 1.111 252 I CA 1.736 63.030 61.300 -0.009 0.000 1.382 252 I CB -0.596 37.401 38.000 -0.005 0.000 1.060 252 I HN 0.422 nan 8.210 nan 0.000 0.418 253 G N -0.546 108.248 108.800 -0.009 0.000 2.985 253 G HA2 0.185 4.146 3.960 0.001 0.000 0.209 253 G HA3 0.185 4.146 3.960 0.001 0.000 0.209 253 G C 1.325 176.217 174.900 -0.014 0.000 1.165 253 G CA 0.438 45.533 45.100 -0.009 0.000 0.776 253 G HN 0.554 nan 8.290 nan 0.000 0.541 254 G N 0.185 108.973 108.800 -0.019 0.000 2.198 254 G HA2 -0.276 3.685 3.960 0.001 0.000 0.260 254 G HA3 -0.276 3.685 3.960 0.001 0.000 0.260 254 G C 0.460 175.341 174.900 -0.031 0.000 1.025 254 G CA 0.065 45.150 45.100 -0.026 0.000 0.769 254 G HN 0.600 nan 8.290 nan 0.000 0.507 255 R N -0.273 120.210 120.500 -0.028 0.000 2.598 255 R HA 0.478 4.818 4.340 0.001 0.000 0.279 255 R C 0.451 176.718 176.300 -0.056 0.000 0.984 255 R CA -0.860 55.220 56.100 -0.034 0.000 0.999 255 R CB 0.758 31.050 30.300 -0.012 0.000 1.114 255 R HN 0.440 nan 8.270 nan 0.000 0.493 256 Q N 1.300 121.039 119.800 -0.101 0.000 2.349 256 Q HA 0.004 4.345 4.340 0.001 0.000 0.287 256 Q C -0.035 175.915 176.000 -0.084 0.000 1.044 256 Q CA 0.455 56.158 55.803 -0.167 0.000 0.918 256 Q CB 0.779 29.278 28.738 -0.398 0.000 1.242 256 Q HN 0.729 nan 8.270 nan 0.000 0.405 257 T N -0.329 114.198 114.554 -0.044 0.000 2.910 257 T HA 0.269 4.620 4.350 0.001 0.000 0.279 257 T C 0.230 175.009 174.700 0.132 0.000 0.989 257 T CA -0.732 61.392 62.100 0.040 0.000 0.968 257 T CB 0.923 69.805 68.868 0.024 0.000 1.135 257 T HN 0.659 nan 8.240 nan 0.000 0.562 258 E N -0.003 120.283 120.200 0.144 0.000 2.335 258 E HA 0.305 4.655 4.350 0.001 0.000 0.191 258 E C 1.755 178.454 176.600 0.164 0.000 1.077 258 E CA -0.188 56.314 56.400 0.170 0.000 1.010 258 E CB -0.205 29.566 29.700 0.119 0.000 1.141 258 E HN 0.699 nan 8.360 nan 0.000 0.452 259 A N 1.507 124.420 122.820 0.156 0.000 1.917 259 A HA -0.258 4.063 4.320 0.001 0.000 0.219 259 A C 1.681 179.466 177.584 0.336 0.000 1.182 259 A CA 1.709 53.876 52.037 0.216 0.000 0.633 259 A CB -0.153 18.916 19.000 0.116 0.000 0.819 259 A HN 0.152 nan 8.150 nan 0.000 0.448 260 D N -0.231 120.359 120.400 0.318 0.000 2.144 260 D HA 0.001 4.641 4.640 0.001 0.000 0.200 260 D C 2.152 178.596 176.300 0.239 0.000 0.978 260 D CA 1.485 55.686 54.000 0.335 0.000 0.833 260 D CB -0.361 40.608 40.800 0.280 0.000 0.961 260 D HN 0.451 nan 8.370 nan 0.000 0.470 261 A N 0.314 123.253 122.820 0.199 0.000 2.016 261 A HA -0.026 4.294 4.320 0.001 0.000 0.217 261 A C 2.127 179.793 177.584 0.137 0.000 1.162 261 A CA 0.570 52.697 52.037 0.150 0.000 0.662 261 A CB -0.075 18.984 19.000 0.098 0.000 0.812 261 A HN 0.093 nan 8.150 nan 0.000 0.450 262 I N -0.702 119.961 120.570 0.154 0.000 2.499 262 I HA -0.006 4.165 4.170 0.001 0.000 0.243 262 I C 2.247 178.476 176.117 0.187 0.000 1.085 262 I CA 1.068 62.455 61.300 0.146 0.000 1.422 262 I CB -0.864 37.216 38.000 0.133 0.000 1.165 262 I HN 0.236 nan 8.210 nan 0.000 0.440 263 I N 0.735 121.424 120.570 0.198 0.000 2.494 263 I HA 0.008 4.178 4.170 0.001 0.000 0.250 263 I C 2.623 178.758 176.117 0.030 0.000 1.112 263 I CA 1.044 62.440 61.300 0.160 0.000 1.438 263 I CB -0.802 37.352 38.000 0.256 0.000 1.111 263 I HN 0.157 nan 8.210 nan 0.000 0.431 264 G N 0.534 109.331 108.800 -0.005 0.000 2.462 264 G HA2 -0.326 3.635 3.960 0.001 0.000 0.220 264 G HA3 -0.326 3.635 3.960 0.001 0.000 0.220 264 G C 1.656 176.564 174.900 0.012 0.000 1.121 264 G CA 0.778 45.761 45.100 -0.196 0.000 0.758 264 G HN 0.431 nan 8.290 nan 0.000 0.559 265 Y N 0.902 121.221 120.300 0.032 0.000 2.184 265 Y HA 0.065 4.616 4.550 0.001 0.000 0.290 265 Y C 2.512 178.477 175.900 0.109 0.000 1.129 265 Y CA 1.138 59.304 58.100 0.109 0.000 1.144 265 Y CB -0.211 38.267 38.460 0.031 0.000 0.995 265 Y HN 0.095 nan 8.280 nan 0.000 0.513 266 L N -0.104 121.149 121.223 0.049 0.000 2.042 266 L HA -0.273 4.068 4.340 0.001 0.000 0.210 266 L C 2.455 179.256 176.870 -0.114 0.000 1.076 266 L CA 1.377 56.184 54.840 -0.055 0.000 0.749 266 L CB -0.656 41.438 42.059 0.059 0.000 0.893 266 L HN 0.338 nan 8.230 nan 0.000 0.432 267 L N -0.519 120.634 121.223 -0.117 0.000 2.017 267 L HA -0.233 4.108 4.340 0.001 0.000 0.208 267 L C 2.616 179.401 176.870 -0.141 0.000 1.073 267 L CA 1.451 56.205 54.840 -0.144 0.000 0.745 267 L CB -0.522 41.390 42.059 -0.245 0.000 0.894 267 L HN 0.210 nan 8.230 nan 0.000 0.432 268 K N -0.308 120.003 120.400 -0.149 0.000 2.057 268 K HA -0.162 4.158 4.320 0.001 0.000 0.207 268 K C 2.108 178.597 176.600 -0.185 0.000 1.049 268 K CA 1.128 57.314 56.287 -0.168 0.000 0.931 268 K CB -0.026 32.358 32.500 -0.194 0.000 0.714 268 K HN 0.234 nan 8.250 nan 0.000 0.440 269 E N 0.415 120.490 120.200 -0.209 0.000 2.107 269 E HA -0.119 4.231 4.350 0.001 0.000 0.191 269 E C 2.069 178.602 176.600 -0.112 0.000 0.982 269 E CA 0.996 57.290 56.400 -0.176 0.000 0.809 269 E CB -0.121 29.419 29.700 -0.266 0.000 0.756 269 E HN 0.305 nan 8.360 nan 0.000 0.459 270 A N 1.174 123.933 122.820 -0.102 0.000 1.902 270 A HA -0.199 4.122 4.320 0.001 0.000 0.217 270 A C 2.421 179.966 177.584 -0.064 0.000 1.181 270 A CA 2.085 54.080 52.037 -0.069 0.000 0.623 270 A CB -0.667 18.299 19.000 -0.057 0.000 0.818 270 A HN 0.273 nan 8.150 nan 0.000 0.443 271 S N -0.368 115.286 115.700 -0.076 0.000 2.368 271 S HA -0.101 4.369 4.470 0.001 0.000 0.225 271 S C 1.912 176.473 174.600 -0.064 0.000 1.030 271 S CA 1.462 59.622 58.200 -0.067 0.000 0.999 271 S CB -0.522 62.633 63.200 -0.076 0.000 0.844 271 S HN 0.480 nan 8.310 nan 0.000 0.459 272 L N 0.487 121.664 121.223 -0.078 0.000 2.265 272 L HA -0.045 4.296 4.340 0.001 0.000 0.215 272 L C 2.321 179.161 176.870 -0.049 0.000 1.117 272 L CA 1.124 55.923 54.840 -0.067 0.000 0.782 272 L CB -0.348 41.665 42.059 -0.077 0.000 0.914 272 L HN 0.444 nan 8.230 nan 0.000 0.441 273 Q N -0.625 119.147 119.800 -0.048 0.000 2.282 273 Q HA 0.179 4.519 4.340 0.001 0.000 0.206 273 Q C 1.114 177.093 176.000 -0.034 0.000 0.878 273 Q CA 0.403 56.183 55.803 -0.038 0.000 0.944 273 Q CB 0.919 29.635 28.738 -0.037 0.000 1.100 273 Q HN 0.475 nan 8.270 nan 0.000 0.509 274 G N 1.638 110.417 108.800 -0.036 0.000 2.249 274 G HA2 -0.280 3.680 3.960 0.001 0.000 0.273 274 G HA3 -0.280 3.680 3.960 0.001 0.000 0.273 274 G C -0.159 174.724 174.900 -0.028 0.000 1.036 274 G CA 0.184 45.266 45.100 -0.030 0.000 0.824 274 G HN 0.246 nan 8.290 nan 0.000 0.504 275 L N -0.216 120.988 121.223 -0.032 0.000 2.375 275 L HA 0.530 4.871 4.340 0.001 0.000 0.268 275 L C 0.079 176.934 176.870 -0.025 0.000 1.058 275 L CA -1.112 53.711 54.840 -0.029 0.000 0.803 275 L CB 0.971 43.010 42.059 -0.034 0.000 1.212 275 L HN -0.000 nan 8.230 nan 0.000 0.451 276 D N 1.067 121.455 120.400 -0.019 0.000 2.225 276 D HA 0.519 5.159 4.640 0.001 0.000 0.249 276 D C -0.282 176.017 176.300 -0.003 0.000 1.052 276 D CA -0.067 53.926 54.000 -0.012 0.000 0.909 276 D CB 2.024 42.818 40.800 -0.009 0.000 1.186 276 D HN 0.559 nan 8.370 nan 0.000 0.431 277 A N 1.548 124.372 122.820 0.007 0.000 3.339 277 A HA 0.261 4.581 4.320 0.001 0.000 0.219 277 A C 1.041 178.653 177.584 0.047 0.000 0.974 277 A CA -0.398 51.656 52.037 0.029 0.000 1.050 277 A CB -0.232 18.773 19.000 0.010 0.000 1.271 277 A HN 0.318 nan 8.150 nan 0.000 0.565 278 V N -0.255 119.670 119.914 0.017 0.000 2.287 278 V HA -0.285 3.835 4.120 0.001 0.000 0.248 278 V C 2.346 178.411 176.094 -0.048 0.000 1.053 278 V CA 2.834 65.101 62.300 -0.056 0.000 1.027 278 V CB -0.910 30.798 31.823 -0.191 0.000 0.646 278 V HN 0.837 nan 8.190 nan 0.000 0.447 279 H N -0.457 118.636 119.070 0.039 0.000 2.333 279 H HA -0.008 4.549 4.556 0.001 0.000 0.302 279 H C 2.173 177.617 175.328 0.192 0.000 1.075 279 H CA 1.496 57.592 56.048 0.080 0.000 1.348 279 H CB -0.392 29.288 29.762 -0.137 0.000 1.393 279 H HN 0.236 nan 8.280 nan 0.000 0.509 280 L N 0.270 121.643 121.223 0.250 0.000 2.081 280 L HA -0.226 4.114 4.340 0.001 0.000 0.212 280 L C 2.423 179.422 176.870 0.215 0.000 1.080 280 L CA 1.575 56.540 54.840 0.209 0.000 0.754 280 L CB -0.244 41.889 42.059 0.123 0.000 0.893 280 L HN 0.303 nan 8.230 nan 0.000 0.433 281 E N -0.244 120.063 120.200 0.180 0.000 2.107 281 E HA -0.234 4.117 4.350 0.001 0.000 0.191 281 E C 1.961 178.698 176.600 0.228 0.000 0.982 281 E CA 1.006 57.512 56.400 0.177 0.000 0.809 281 E CB -0.141 29.630 29.700 0.119 0.000 0.756 281 E HN 0.360 nan 8.360 nan 0.000 0.459 282 F N 0.438 120.463 119.950 0.125 0.000 2.146 282 F HA -0.075 4.452 4.527 0.000 0.000 0.298 282 F C 1.661 177.547 175.800 0.144 0.000 1.096 282 F CA 1.195 59.267 58.000 0.120 0.000 1.275 282 F CB -0.074 38.995 39.000 0.116 0.000 1.008 282 F HN 0.016 nan 8.300 nan 0.000 0.480 283 L N -1.059 120.349 121.223 0.309 0.000 2.017 283 L HA -0.266 4.075 4.340 0.001 0.000 0.208 283 L C 2.370 179.298 176.870 0.096 0.000 1.073 283 L CA 1.778 56.743 54.840 0.209 0.000 0.745 283 L CB -1.110 41.128 42.059 0.299 0.000 0.894 283 L HN 0.218 nan 8.230 nan 0.000 0.432 284 Y N 0.941 121.259 120.300 0.031 0.000 2.097 284 Y HA -0.223 4.328 4.550 0.001 0.000 0.282 284 Y C 2.369 178.236 175.900 -0.055 0.000 1.152 284 Y CA 1.676 59.781 58.100 0.008 0.000 1.136 284 Y CB -0.786 37.695 38.460 0.035 0.000 0.975 284 Y HN 0.082 nan 8.280 nan 0.000 0.498 285 G N -1.239 107.523 108.800 -0.063 0.000 2.442 285 G HA2 -0.255 3.706 3.960 0.001 0.000 0.219 285 G HA3 -0.255 3.706 3.960 0.001 0.000 0.219 285 G C 1.805 176.526 174.900 -0.297 0.000 1.141 285 G CA 1.187 46.166 45.100 -0.202 0.000 0.763 285 G HN 0.463 nan 8.290 nan 0.000 0.554 286 S N 0.395 115.879 115.700 -0.359 0.000 2.371 286 S HA -0.001 4.470 4.470 0.001 0.000 0.224 286 S C 2.262 176.739 174.600 -0.204 0.000 1.029 286 S CA 0.577 58.584 58.200 -0.321 0.000 0.978 286 S CB -0.069 62.913 63.200 -0.363 0.000 0.833 286 S HN 0.224 nan 8.310 nan 0.000 0.466 287 I N 1.892 122.355 120.570 -0.180 0.000 2.202 287 I HA -0.069 4.102 4.170 0.001 0.000 0.242 287 I C 2.183 178.184 176.117 -0.194 0.000 1.091 287 I CA 1.217 62.431 61.300 -0.144 0.000 1.368 287 I CB -1.127 36.816 38.000 -0.096 0.000 1.058 287 I HN 0.178 nan 8.210 nan 0.000 0.410 288 K N 1.276 121.489 120.400 -0.312 0.000 2.103 288 K HA -0.082 4.238 4.320 0.001 0.000 0.207 288 K C 2.149 178.627 176.600 -0.203 0.000 1.048 288 K CA 1.442 57.537 56.287 -0.319 0.000 0.930 288 K CB -0.655 31.544 32.500 -0.501 0.000 0.716 288 K HN 0.327 nan 8.250 nan 0.000 0.444 289 A N 1.268 123.976 122.820 -0.187 0.000 1.978 289 A HA -0.120 4.200 4.320 0.001 0.000 0.220 289 A C 2.217 179.739 177.584 -0.104 0.000 1.170 289 A CA 1.178 53.135 52.037 -0.133 0.000 0.636 289 A CB -0.577 18.343 19.000 -0.133 0.000 0.810 289 A HN 0.222 nan 8.150 nan 0.000 0.448 290 L N -0.771 120.388 121.223 -0.107 0.000 2.291 290 L HA -0.034 4.307 4.340 0.001 0.000 0.214 290 L C 1.082 177.907 176.870 -0.075 0.000 1.120 290 L CA 0.359 55.151 54.840 -0.080 0.000 0.799 290 L CB -0.345 41.669 42.059 -0.074 0.000 0.925 290 L HN 0.457 nan 8.230 nan 0.000 0.446 291 E N 0.000 120.146 120.200 -0.090 0.000 2.725 291 E HA 0.000 4.351 4.350 0.001 0.000 0.291 291 E CA 0.000 56.349 56.400 -0.084 0.000 0.976 291 E CB 0.000 29.638 29.700 -0.103 0.000 0.812 291 E HN 0.000 nan 8.360 nan 0.000 0.440