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 2fx9_1_M DATA FIRST_RESID 1 DATA SEQUENCE EIVLTQSPGT QSLSPGERAT LScRASSVGN NKLAWYQQRP GQAPRLLIYG DATA SEQUENCE ASSRPSGVAD RFSGSGSGTD FTLTISRLEP EDFAVYYcQQ YGQSLSTFGQ DATA SEQUENCE GTKVEVKRTV AAPSVFIFPP SDEQLKSGTA SVVcLLNNFY PREAKVQWKV DATA SEQUENCE DNALQSGNSQ ESVTEQDSKD STYSLSSTLT LSKADYEKHK VYAcEVTHQG DATA SEQUENCE LSSPVTKSFN RGE VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 E HA 0.000 nan 4.350 nan 0.000 0.291 1 E C 0.000 176.603 176.600 0.004 0.000 1.382 1 E CA 0.000 56.402 56.400 0.003 0.000 0.976 1 E CB 0.000 29.705 29.700 0.008 0.000 0.812 2 I N 3.617 124.186 120.570 -0.003 0.000 2.452 2 I HA 0.143 4.315 4.170 0.003 0.000 0.287 2 I C 0.538 176.657 176.117 0.004 0.000 1.079 2 I CA -0.486 60.813 61.300 -0.002 0.000 1.387 2 I CB 0.978 38.968 38.000 -0.017 0.000 1.404 2 I HN 0.132 nan 8.210 nan 0.000 0.522 3 V N 8.189 128.113 119.914 0.017 0.000 2.432 3 V HA 0.306 4.428 4.120 0.003 0.000 0.275 3 V C 0.217 176.330 176.094 0.032 0.000 1.043 3 V CA -0.408 61.909 62.300 0.028 0.000 0.925 3 V CB 1.342 33.185 31.823 0.032 0.000 0.985 3 V HN 0.463 nan 8.190 nan 0.000 0.466 4 L N 4.641 125.887 121.223 0.037 0.000 2.313 4 L HA 0.580 4.922 4.340 0.003 0.000 0.283 4 L C -0.001 176.908 176.870 0.066 0.000 1.013 4 L CA -0.217 54.646 54.840 0.039 0.000 0.816 4 L CB 2.005 44.067 42.059 0.005 0.000 1.236 4 L HN 0.552 nan 8.230 nan 0.000 0.419 5 T N 2.371 116.970 114.554 0.074 0.000 2.792 5 T HA 0.372 4.724 4.350 0.003 0.000 0.280 5 T C -0.486 174.277 174.700 0.106 0.000 0.990 5 T CA -0.568 61.583 62.100 0.086 0.000 0.960 5 T CB 1.451 70.364 68.868 0.074 0.000 0.939 5 T HN 0.466 nan 8.240 nan 0.000 0.439 6 Q N 1.940 121.811 119.800 0.118 0.000 2.368 6 Q HA 0.626 4.968 4.340 0.003 0.000 0.263 6 Q C -0.739 175.333 176.000 0.120 0.000 1.009 6 Q CA -0.520 55.371 55.803 0.146 0.000 0.818 6 Q CB 1.738 30.579 28.738 0.171 0.000 1.239 6 Q HN 0.551 nan 8.270 nan 0.000 0.464 7 S N 2.790 118.558 115.700 0.114 0.000 2.540 7 S HA 0.624 5.096 4.470 0.003 0.000 0.275 7 S C -2.450 172.200 174.600 0.084 0.000 1.123 7 S CA -1.248 57.005 58.200 0.088 0.000 0.907 7 S CB 1.202 64.446 63.200 0.073 0.000 1.081 7 S HN 0.432 nan 8.310 nan 0.000 0.476 8 P HA 0.258 nan 4.420 nan 0.000 0.273 8 P C 0.818 178.163 177.300 0.075 0.000 1.250 8 P CA -0.244 62.896 63.100 0.066 0.000 0.793 8 P CB 0.323 32.058 31.700 0.058 0.000 1.011 9 G N -0.199 108.642 108.800 0.068 0.000 2.551 9 G HA2 0.033 3.994 3.960 0.003 0.000 0.216 9 G HA3 0.033 3.994 3.960 0.003 0.000 0.216 9 G C 0.098 175.041 174.900 0.072 0.000 1.137 9 G CA 0.468 45.609 45.100 0.068 0.000 0.798 9 G HN 0.580 nan 8.290 nan 0.000 0.536 10 T N 0.520 115.119 114.554 0.074 0.000 2.991 10 T HA 0.479 4.831 4.350 0.003 0.000 0.303 10 T C -1.005 173.753 174.700 0.097 0.000 1.015 10 T CA -0.492 61.663 62.100 0.091 0.000 1.007 10 T CB 2.323 71.242 68.868 0.085 0.000 1.034 10 T HN 0.117 nan 8.240 nan 0.000 0.446 11 Q N 1.311 121.179 119.800 0.113 0.000 2.306 11 Q HA 0.675 5.017 4.340 0.003 0.000 0.265 11 Q C -0.857 175.243 176.000 0.165 0.000 1.022 11 Q CA -0.934 54.934 55.803 0.109 0.000 0.853 11 Q CB 2.216 30.996 28.738 0.070 0.000 1.327 11 Q HN 0.535 nan 8.270 nan 0.000 0.449 12 S N 2.751 118.554 115.700 0.171 0.000 2.566 12 S HA 0.553 5.024 4.470 0.003 0.000 0.324 12 S C -0.409 174.313 174.600 0.202 0.000 1.081 12 S CA -0.484 57.855 58.200 0.231 0.000 1.105 12 S CB 0.467 63.822 63.200 0.260 0.000 0.981 12 S HN 0.405 nan 8.310 nan 0.000 0.464 13 L N 1.402 122.790 121.223 0.276 0.000 2.192 13 L HA 0.785 5.126 4.340 0.003 0.000 0.250 13 L C -0.050 176.990 176.870 0.284 0.000 1.114 13 L CA -0.987 54.001 54.840 0.246 0.000 1.065 13 L CB 1.396 43.578 42.059 0.205 0.000 1.609 13 L HN 0.664 nan 8.230 nan 0.000 0.495 14 S N -1.887 113.980 115.700 0.277 0.000 2.607 14 S HA 0.637 5.108 4.470 0.003 0.000 0.273 14 S C -3.045 171.743 174.600 0.313 0.000 1.148 14 S CA -1.479 56.826 58.200 0.175 0.000 0.833 14 S CB 1.703 64.916 63.200 0.021 0.000 1.130 14 S HN 0.189 nan 8.310 nan 0.000 0.470 15 P HA 0.356 nan 4.420 nan 0.000 0.265 15 P C 1.090 178.450 177.300 0.100 0.000 1.193 15 P CA 1.558 64.787 63.100 0.216 0.000 0.765 15 P CB 0.282 32.050 31.700 0.114 0.000 0.823 16 G N 1.534 110.373 108.800 0.064 0.000 2.258 16 G HA2 -0.206 3.756 3.960 0.003 0.000 0.233 16 G HA3 -0.206 3.756 3.960 0.003 0.000 0.233 16 G C 0.167 175.067 174.900 0.001 0.000 1.006 16 G CA -0.288 44.822 45.100 0.016 0.000 0.620 16 G HN 0.541 nan 8.290 nan 0.000 0.511 17 E N 0.227 120.440 120.200 0.022 0.000 2.342 17 E HA 0.517 4.869 4.350 0.003 0.000 0.257 17 E C 0.437 177.008 176.600 -0.048 0.000 1.150 17 E CA -0.715 55.684 56.400 -0.001 0.000 0.926 17 E CB 0.973 30.692 29.700 0.031 0.000 1.074 17 E HN 0.372 nan 8.360 nan 0.000 0.449 18 R N 0.144 120.608 120.500 -0.060 0.000 2.428 18 R HA 0.546 4.888 4.340 0.003 0.000 0.294 18 R C -1.423 174.810 176.300 -0.112 0.000 1.000 18 R CA -0.273 55.767 56.100 -0.100 0.000 0.960 18 R CB 1.151 31.399 30.300 -0.086 0.000 1.076 18 R HN 0.491 nan 8.270 nan 0.000 0.475 19 A N 2.464 125.183 122.820 -0.169 0.000 2.355 19 A HA 0.550 4.872 4.320 0.003 0.000 0.317 19 A C -1.098 176.368 177.584 -0.197 0.000 1.094 19 A CA -0.623 51.303 52.037 -0.184 0.000 0.764 19 A CB 1.985 20.827 19.000 -0.263 0.000 1.230 19 A HN 0.699 nan 8.150 nan 0.000 0.448 20 T N 3.033 117.494 114.554 -0.154 0.000 2.930 20 T HA 0.479 4.831 4.350 0.003 0.000 0.313 20 T C -0.968 173.658 174.700 -0.124 0.000 1.019 20 T CA -0.165 61.847 62.100 -0.146 0.000 1.004 20 T CB 0.301 69.117 68.868 -0.087 0.000 0.987 20 T HN 0.358 nan 8.240 nan 0.000 0.456 21 L N 2.910 124.018 121.223 -0.191 0.000 2.295 21 L HA 0.665 5.006 4.340 0.003 0.000 0.285 21 L C 0.547 177.455 176.870 0.064 0.000 1.035 21 L CA -0.184 54.602 54.840 -0.090 0.000 0.806 21 L CB 1.761 43.712 42.059 -0.181 0.000 1.214 21 L HN 0.615 nan 8.230 nan 0.000 0.426 22 S N 2.520 118.336 115.700 0.194 0.000 2.565 22 S HA 0.690 5.162 4.470 0.003 0.000 0.290 22 S C -0.826 174.006 174.600 0.386 0.000 1.150 22 S CA -0.519 57.847 58.200 0.276 0.000 1.058 22 S CB 1.202 64.498 63.200 0.159 0.000 1.032 22 S HN 0.781 nan 8.310 nan 0.000 0.510 23 c N 5.439 124.272 118.600 0.389 0.000 2.599 23 c HA 0.667 5.238 4.570 0.003 0.000 0.354 23 c C -0.951 173.282 174.090 0.239 0.000 1.092 23 c CA -0.535 55.947 56.329 0.255 0.000 1.280 23 c CB -0.034 42.516 42.510 0.066 0.000 1.829 23 c HN 1.071 nan 8.230 nan 0.000 0.454 24 R N 4.072 124.671 120.500 0.165 0.000 2.494 24 R HA 0.758 5.100 4.340 0.003 0.000 0.305 24 R C -0.294 176.078 176.300 0.119 0.000 0.959 24 R CA -0.267 55.922 56.100 0.149 0.000 0.864 24 R CB 1.920 32.281 30.300 0.103 0.000 1.159 24 R HN 0.820 nan 8.270 nan 0.000 0.446 25 A N 1.047 123.950 122.820 0.137 0.000 2.303 25 A HA 0.260 4.582 4.320 0.003 0.000 0.317 25 A C 0.997 178.620 177.584 0.066 0.000 1.149 25 A CA -0.639 51.455 52.037 0.095 0.000 0.822 25 A CB 0.930 20.003 19.000 0.122 0.000 1.131 25 A HN 0.881 nan 8.150 nan 0.000 0.493 26 S N 1.113 116.840 115.700 0.046 0.000 2.584 26 S HA -0.028 4.444 4.470 0.003 0.000 0.240 26 S C 0.718 175.336 174.600 0.031 0.000 0.975 26 S CA 0.794 59.015 58.200 0.035 0.000 0.949 26 S CB -0.488 62.728 63.200 0.027 0.000 0.761 26 S HN 0.549 nan 8.310 nan 0.000 0.536 27 S N 1.739 117.462 115.700 0.039 0.000 2.528 27 S HA 0.365 4.837 4.470 0.003 0.000 0.277 27 S C -0.061 174.572 174.600 0.055 0.000 1.297 27 S CA -0.648 57.585 58.200 0.055 0.000 1.052 27 S CB 1.269 64.488 63.200 0.031 0.000 0.917 27 S HN 0.257 nan 8.310 nan 0.000 0.492 28 V N 3.493 123.469 119.914 0.104 0.000 2.432 28 V HA 0.319 4.441 4.120 0.003 0.000 0.271 28 V C 1.193 177.282 176.094 -0.007 0.000 1.046 28 V CA -0.626 61.688 62.300 0.024 0.000 0.945 28 V CB 0.620 32.428 31.823 -0.025 0.000 0.992 28 V HN 1.017 nan 8.190 nan 0.000 0.471 29 G N 4.629 113.394 108.800 -0.058 0.000 2.150 29 G HA2 -0.009 3.952 3.960 0.003 0.000 0.250 29 G HA3 -0.009 3.952 3.960 0.003 0.000 0.250 29 G C 0.619 175.466 174.900 -0.088 0.000 1.179 29 G CA 0.037 45.099 45.100 -0.063 0.000 0.934 29 G HN 0.941 nan 8.290 nan 0.000 0.453 30 N N 1.705 120.381 118.700 -0.040 0.000 2.708 30 N HA -0.243 4.499 4.740 0.003 0.000 0.249 30 N C 0.647 176.137 175.510 -0.033 0.000 1.097 30 N CA 1.291 54.322 53.050 -0.032 0.000 0.710 30 N CB -1.193 37.268 38.487 -0.044 0.000 1.032 30 N HN 0.956 nan 8.380 nan 0.000 0.551 31 N N -1.031 117.676 118.700 0.012 0.000 2.708 31 N HA -0.222 4.520 4.740 0.003 0.000 0.249 31 N C -0.794 174.632 175.510 -0.141 0.000 1.097 31 N CA 0.670 53.765 53.050 0.074 0.000 0.710 31 N CB -0.557 38.035 38.487 0.177 0.000 1.032 31 N HN 0.421 nan 8.380 nan 0.000 0.551 32 K N 1.018 121.217 120.400 -0.335 0.000 2.121 32 K HA 0.178 4.500 4.320 0.003 0.000 0.235 32 K C -0.494 175.629 176.600 -0.795 0.000 1.200 32 K CA 0.138 55.986 56.287 -0.733 0.000 1.115 32 K CB 0.223 32.062 32.500 -1.101 0.000 1.474 32 K HN 0.185 nan 8.250 nan 0.000 0.295 33 L N 1.200 122.151 121.223 -0.454 0.000 2.365 33 L HA 0.599 4.940 4.340 0.003 0.000 0.273 33 L C -1.170 175.610 176.870 -0.151 0.000 1.000 33 L CA -0.295 54.270 54.840 -0.458 0.000 0.819 33 L CB 1.725 43.160 42.059 -1.039 0.000 1.284 33 L HN 0.405 nan 8.230 nan 0.000 0.418 34 A N 3.380 126.123 122.820 -0.129 0.000 2.386 34 A HA 0.847 5.168 4.320 0.003 0.000 0.308 34 A C -2.072 175.306 177.584 -0.343 0.000 1.128 34 A CA -0.493 51.472 52.037 -0.120 0.000 0.789 34 A CB 0.901 19.838 19.000 -0.106 0.000 1.325 34 A HN 0.729 nan 8.150 nan 0.000 0.437 35 W N -0.292 120.878 121.300 -0.217 0.000 2.785 35 W HA 0.664 5.326 4.660 0.003 0.000 0.333 35 W C -1.324 175.030 176.519 -0.274 0.000 1.062 35 W CA 0.033 57.328 57.345 -0.082 0.000 1.233 35 W CB 1.604 31.077 29.460 0.022 0.000 1.413 35 W HN 0.610 nan 8.180 nan 0.000 0.489 36 Y N 1.074 121.640 120.300 0.442 0.000 2.536 36 Y HA 0.405 4.957 4.550 0.003 0.000 0.347 36 Y C -0.071 175.948 175.900 0.197 0.000 1.000 36 Y CA -1.364 56.903 58.100 0.278 0.000 1.051 36 Y CB 2.210 40.828 38.460 0.265 0.000 1.259 36 Y HN 0.314 nan 8.280 nan 0.000 0.468 37 Q N 2.625 122.516 119.800 0.153 0.000 2.312 37 Q HA 0.445 4.786 4.340 0.003 0.000 0.263 37 Q C -1.553 174.403 176.000 -0.073 0.000 0.995 37 Q CA -0.815 54.861 55.803 -0.211 0.000 0.853 37 Q CB 1.921 30.479 28.738 -0.300 0.000 1.300 37 Q HN 0.802 nan 8.270 nan 0.000 0.448 38 Q N 3.661 123.385 119.800 -0.126 0.000 2.285 38 Q HA 0.419 4.761 4.340 0.003 0.000 0.269 38 Q C -1.393 174.583 176.000 -0.039 0.000 1.030 38 Q CA -0.612 55.185 55.803 -0.011 0.000 0.788 38 Q CB 1.686 30.501 28.738 0.128 0.000 1.266 38 Q HN 0.669 nan 8.270 nan 0.000 0.438 39 R N 3.126 123.617 120.500 -0.014 0.000 2.643 39 R HA 0.514 4.856 4.340 0.003 0.000 0.272 39 R C -2.438 173.875 176.300 0.021 0.000 0.995 39 R CA -2.019 54.084 56.100 0.005 0.000 1.032 39 R CB 0.795 31.105 30.300 0.016 0.000 1.126 39 R HN 0.464 nan 8.270 nan 0.000 0.505 40 P HA -0.043 nan 4.420 nan 0.000 0.262 40 P C 0.439 177.752 177.300 0.021 0.000 1.182 40 P CA 1.077 64.197 63.100 0.032 0.000 0.761 40 P CB 0.422 32.146 31.700 0.040 0.000 0.795 41 G N 1.612 110.420 108.800 0.014 0.000 2.168 41 G HA2 -0.254 3.708 3.960 0.003 0.000 0.263 41 G HA3 -0.254 3.708 3.960 0.003 0.000 0.263 41 G C -0.008 174.892 174.900 -0.000 0.000 0.977 41 G CA -0.082 45.022 45.100 0.006 0.000 0.659 41 G HN 0.589 nan 8.290 nan 0.000 0.533 42 Q N -0.720 119.079 119.800 -0.001 0.000 2.458 42 Q HA 0.766 5.108 4.340 0.003 0.000 0.282 42 Q C 0.190 176.179 176.000 -0.018 0.000 1.106 42 Q CA -0.464 55.335 55.803 -0.006 0.000 0.814 42 Q CB 1.957 30.696 28.738 0.002 0.000 1.425 42 Q HN 0.690 nan 8.270 nan 0.000 0.437 43 A N 1.300 124.105 122.820 -0.024 0.000 2.304 43 A HA 0.584 4.905 4.320 0.003 0.000 0.271 43 A C -2.283 175.282 177.584 -0.032 0.000 1.091 43 A CA -1.121 50.889 52.037 -0.045 0.000 0.812 43 A CB -0.343 18.631 19.000 -0.043 0.000 1.056 43 A HN 0.389 nan 8.150 nan 0.000 0.489 44 P HA 0.288 nan 4.420 nan 0.000 0.270 44 P C -0.520 176.823 177.300 0.073 0.000 1.223 44 P CA -0.102 62.992 63.100 -0.010 0.000 0.785 44 P CB 0.430 32.029 31.700 -0.167 0.000 0.923 45 R N 2.145 122.741 120.500 0.160 0.000 2.575 45 R HA 0.451 4.793 4.340 0.003 0.000 0.293 45 R C -1.322 175.117 176.300 0.231 0.000 0.983 45 R CA -1.016 55.171 56.100 0.145 0.000 0.887 45 R CB 0.825 31.151 30.300 0.043 0.000 1.184 45 R HN 0.338 nan 8.270 nan 0.000 0.445 46 L N 5.643 126.983 121.223 0.195 0.000 2.360 46 L HA 0.214 4.555 4.340 0.003 0.000 0.276 46 L C -0.193 176.637 176.870 -0.066 0.000 1.121 46 L CA 0.488 55.330 54.840 0.003 0.000 0.845 46 L CB 0.912 42.982 42.059 0.017 0.000 1.143 46 L HN 0.854 nan 8.230 nan 0.000 0.452 47 L N 5.304 126.453 121.223 -0.123 0.000 2.547 47 L HA 0.358 4.700 4.340 0.003 0.000 0.218 47 L C -0.072 176.785 176.870 -0.022 0.000 1.048 47 L CA -0.011 54.745 54.840 -0.141 0.000 0.859 47 L CB 0.238 42.132 42.059 -0.276 0.000 1.128 47 L HN 0.438 nan 8.230 nan 0.000 0.483 48 I N -0.773 119.820 120.570 0.039 0.000 2.913 48 I HA 0.328 4.500 4.170 0.003 0.000 0.302 48 I C -1.302 174.895 176.117 0.133 0.000 1.246 48 I CA -0.660 60.694 61.300 0.090 0.000 1.010 48 I CB 2.252 40.372 38.000 0.200 0.000 1.259 48 I HN -0.004 nan 8.210 nan 0.000 0.434 49 Y N 0.027 120.365 120.300 0.064 0.000 2.625 49 Y HA 0.701 5.252 4.550 0.003 0.000 0.338 49 Y C 0.663 176.635 175.900 0.119 0.000 1.123 49 Y CA -0.795 57.352 58.100 0.079 0.000 1.046 49 Y CB 1.328 39.815 38.460 0.044 0.000 1.299 49 Y HN 0.785 nan 8.280 nan 0.000 0.464 50 G N 0.586 109.571 108.800 0.310 0.000 2.233 50 G HA2 0.026 3.987 3.960 0.003 0.000 0.270 50 G HA3 0.026 3.987 3.960 0.003 0.000 0.270 50 G C 0.990 175.907 174.900 0.028 0.000 1.011 50 G CA 1.664 46.840 45.100 0.126 0.000 0.762 50 G HN 2.411 nan 8.290 nan 0.000 0.511 51 A N -2.792 120.057 122.820 0.048 0.000 3.870 51 A HA -0.079 4.243 4.320 0.003 0.000 0.246 51 A C 2.179 179.868 177.584 0.175 0.000 0.669 51 A CA 3.111 55.240 52.037 0.153 0.000 1.221 51 A CB -1.777 17.392 19.000 0.281 0.000 1.199 51 A HN 2.471 nan 8.150 nan 0.000 0.685 52 S N -2.298 113.421 115.700 0.031 0.000 2.800 52 S HA 0.500 4.972 4.470 0.003 0.000 0.266 52 S C 0.173 174.695 174.600 -0.130 0.000 1.029 52 S CA 0.916 59.110 58.200 -0.009 0.000 1.302 52 S CB -0.036 63.174 63.200 0.017 0.000 1.212 52 S HN 1.076 nan 8.310 nan 0.000 0.683 53 S N 2.326 117.822 115.700 -0.339 0.000 2.537 53 S HA 0.496 4.968 4.470 0.003 0.000 0.275 53 S C -0.231 174.084 174.600 -0.475 0.000 1.272 53 S CA -0.551 57.339 58.200 -0.517 0.000 1.050 53 S CB 1.072 63.693 63.200 -0.965 0.000 0.961 53 S HN 0.448 nan 8.310 nan 0.000 0.496 54 R N 3.421 123.812 120.500 -0.181 0.000 2.255 54 R HA 0.357 4.699 4.340 0.003 0.000 0.326 54 R C -2.486 173.875 176.300 0.101 0.000 0.986 54 R CA -1.910 54.179 56.100 -0.018 0.000 0.847 54 R CB 0.648 30.962 30.300 0.023 0.000 1.111 54 R HN 0.397 nan 8.270 nan 0.000 0.452 55 P HA 0.045 nan 4.420 nan 0.000 0.272 55 P C -0.785 176.589 177.300 0.122 0.000 1.223 55 P CA -0.219 63.017 63.100 0.227 0.000 0.784 55 P CB 0.988 32.805 31.700 0.194 0.000 0.923 56 S N 0.594 116.355 115.700 0.102 0.000 2.549 56 S HA 0.360 4.831 4.470 0.003 0.000 0.286 56 S C 1.470 176.107 174.600 0.061 0.000 1.314 56 S CA 1.047 59.290 58.200 0.071 0.000 1.062 56 S CB -0.161 63.073 63.200 0.058 0.000 0.865 56 S HN 0.934 nan 8.310 nan 0.000 0.498 57 G N 1.619 110.454 108.800 0.058 0.000 2.195 57 G HA2 -0.211 3.751 3.960 0.003 0.000 0.224 57 G HA3 -0.211 3.751 3.960 0.003 0.000 0.224 57 G C -0.052 174.886 174.900 0.064 0.000 0.990 57 G CA -0.182 44.950 45.100 0.053 0.000 0.639 57 G HN 0.707 nan 8.290 nan 0.000 0.514 58 V N 2.038 121.997 119.914 0.075 0.000 2.394 58 V HA 0.743 4.865 4.120 0.003 0.000 0.282 58 V C 1.141 177.327 176.094 0.153 0.000 1.031 58 V CA -0.339 62.017 62.300 0.095 0.000 0.881 58 V CB 1.143 33.003 31.823 0.061 0.000 0.982 58 V HN 1.224 nan 8.190 nan 0.000 0.451 59 A N 3.572 126.526 122.820 0.223 0.000 2.615 59 A HA 0.026 4.348 4.320 0.003 0.000 0.230 59 A C 1.007 178.706 177.584 0.191 0.000 1.062 59 A CA 0.553 52.715 52.037 0.208 0.000 0.758 59 A CB -0.072 19.070 19.000 0.237 0.000 0.995 59 A HN 1.079 nan 8.150 nan 0.000 0.511 60 D N 0.005 120.451 120.400 0.078 0.000 2.349 60 D HA -0.081 4.561 4.640 0.003 0.000 0.224 60 D C 1.349 177.630 176.300 -0.032 0.000 1.029 60 D CA 0.748 54.770 54.000 0.037 0.000 0.879 60 D CB -0.141 40.667 40.800 0.013 0.000 0.906 60 D HN 0.739 nan 8.370 nan 0.000 0.528 61 R N -0.260 120.165 120.500 -0.125 0.000 2.307 61 R HA 0.088 4.430 4.340 0.003 0.000 0.199 61 R C -0.389 175.668 176.300 -0.406 0.000 1.000 61 R CA 0.094 56.020 56.100 -0.290 0.000 1.023 61 R CB -0.436 29.620 30.300 -0.406 0.000 0.908 61 R HN 0.038 nan 8.270 nan 0.000 0.473 62 F N 2.070 121.979 119.950 -0.068 0.000 2.405 62 F HA 0.337 4.865 4.527 0.003 0.000 0.355 62 F C 0.246 175.983 175.800 -0.105 0.000 1.121 62 F CA -0.515 57.425 58.000 -0.099 0.000 1.112 62 F CB 1.732 40.700 39.000 -0.053 0.000 1.126 62 F HN 0.059 nan 8.300 nan 0.000 0.481 63 S N 1.681 117.388 115.700 0.011 0.000 2.536 63 S HA 0.900 5.371 4.470 0.003 0.000 0.271 63 S C -0.702 173.840 174.600 -0.096 0.000 1.134 63 S CA -0.822 57.358 58.200 -0.034 0.000 0.897 63 S CB 1.697 64.867 63.200 -0.050 0.000 1.094 63 S HN 0.889 nan 8.310 nan 0.000 0.473 64 G N 0.791 109.564 108.800 -0.045 0.000 2.482 64 G HA2 0.741 4.702 3.960 0.003 0.000 0.317 64 G HA3 0.741 4.702 3.960 0.003 0.000 0.317 64 G C -0.567 174.377 174.900 0.073 0.000 1.241 64 G CA -0.514 44.584 45.100 -0.003 0.000 0.967 64 G HN 1.502 nan 8.290 nan 0.000 0.482 65 S N -0.586 115.194 115.700 0.133 0.000 2.720 65 S HA 0.967 5.438 4.470 0.003 0.000 0.287 65 S C 0.064 174.774 174.600 0.183 0.000 1.168 65 S CA -0.072 58.197 58.200 0.115 0.000 0.832 65 S CB 1.643 64.864 63.200 0.035 0.000 1.166 65 S HN 2.603 nan 8.310 nan 0.000 0.493 66 G N -0.171 108.656 108.800 0.045 0.000 2.541 66 G HA2 0.447 4.409 3.960 0.003 0.000 0.686 66 G HA3 0.447 4.409 3.960 0.003 0.000 0.686 66 G C -0.500 174.199 174.900 -0.336 0.000 1.286 66 G CA 0.104 45.099 45.100 -0.175 0.000 0.894 66 G HN 2.436 nan 8.290 nan 0.000 0.575 67 S N -1.413 113.794 115.700 -0.822 0.000 2.627 67 S HA 0.929 5.401 4.470 0.003 0.000 0.268 67 S C 1.192 175.420 174.600 -0.620 0.000 1.130 67 S CA 0.688 58.555 58.200 -0.556 0.000 0.819 67 S CB 1.146 64.248 63.200 -0.163 0.000 1.100 67 S HN 3.175 nan 8.310 nan 0.000 0.465 68 G N 1.512 110.202 108.800 -0.182 0.000 2.687 68 G HA2 -0.330 3.631 3.960 0.003 0.000 0.303 68 G HA3 -0.330 3.631 3.960 0.003 0.000 0.303 68 G C 0.886 175.794 174.900 0.013 0.000 1.209 68 G CA 1.616 46.671 45.100 -0.075 0.000 0.968 68 G HN 2.341 nan 8.290 nan 0.000 0.549 69 T N -2.258 112.254 114.554 -0.071 0.000 3.040 69 T HA 0.449 4.801 4.350 0.003 0.000 0.266 69 T C 0.104 174.816 174.700 0.020 0.000 1.005 69 T CA 1.210 63.347 62.100 0.063 0.000 0.906 69 T CB 0.737 69.628 68.868 0.039 0.000 1.082 69 T HN 0.675 nan 8.240 nan 0.000 0.531 70 D N 0.376 120.610 120.400 -0.278 0.000 2.481 70 D HA 0.547 5.189 4.640 0.003 0.000 0.246 70 D C -1.405 174.610 176.300 -0.475 0.000 1.109 70 D CA -0.836 53.040 54.000 -0.206 0.000 0.845 70 D CB 0.766 41.478 40.800 -0.146 0.000 1.160 70 D HN 0.187 nan 8.370 nan 0.000 0.534 71 F N 0.968 120.991 119.950 0.121 0.000 2.588 71 F HA 0.590 5.118 4.527 0.003 0.000 0.314 71 F C 0.344 176.344 175.800 0.333 0.000 1.069 71 F CA -0.625 57.500 58.000 0.209 0.000 0.931 71 F CB 2.716 41.842 39.000 0.209 0.000 1.260 71 F HN 0.004 nan 8.300 nan 0.000 0.465 72 T N 2.630 117.490 114.554 0.509 0.000 2.952 72 T HA 0.506 4.858 4.350 0.003 0.000 0.305 72 T C -1.839 172.815 174.700 -0.078 0.000 1.064 72 T CA -0.493 61.758 62.100 0.252 0.000 1.008 72 T CB 1.919 70.834 68.868 0.078 0.000 1.078 72 T HN 0.451 nan 8.240 nan 0.000 0.459 73 L N 2.963 123.802 121.223 -0.640 0.000 2.296 73 L HA 0.762 5.103 4.340 0.003 0.000 0.286 73 L C -0.555 175.993 176.870 -0.537 0.000 1.023 73 L CA 0.231 54.458 54.840 -1.021 0.000 0.812 73 L CB 1.412 42.262 42.059 -2.016 0.000 1.223 73 L HN 0.650 nan 8.230 nan 0.000 0.421 74 T N 6.490 120.830 114.554 -0.358 0.000 2.824 74 T HA 0.595 4.946 4.350 0.003 0.000 0.282 74 T C -0.262 174.282 174.700 -0.261 0.000 0.993 74 T CA -0.126 61.816 62.100 -0.264 0.000 0.967 74 T CB 0.959 69.722 68.868 -0.176 0.000 0.960 74 T HN 0.441 nan 8.240 nan 0.000 0.441 75 I N 3.012 123.397 120.570 -0.309 0.000 2.354 75 I HA 0.176 4.347 4.170 0.003 0.000 0.286 75 I C 1.609 177.540 176.117 -0.310 0.000 1.007 75 I CA -0.560 60.494 61.300 -0.410 0.000 1.167 75 I CB 1.728 39.440 38.000 -0.480 0.000 1.320 75 I HN 0.771 nan 8.210 nan 0.000 0.458 76 S N 5.424 120.957 115.700 -0.278 0.000 2.370 76 S HA -0.112 4.360 4.470 0.003 0.000 0.226 76 S C 1.072 175.573 174.600 -0.165 0.000 1.033 76 S CA 0.807 58.894 58.200 -0.189 0.000 1.011 76 S CB 0.018 63.124 63.200 -0.155 0.000 0.852 76 S HN 0.708 nan 8.310 nan 0.000 0.457 77 R N 0.138 120.524 120.500 -0.191 0.000 2.531 77 R HA 0.458 4.800 4.340 0.003 0.000 0.293 77 R C -1.606 174.598 176.300 -0.160 0.000 1.124 77 R CA -0.513 55.505 56.100 -0.136 0.000 0.945 77 R CB 0.884 31.128 30.300 -0.094 0.000 1.195 77 R HN 0.275 nan 8.270 nan 0.000 0.433 78 L N 3.851 124.993 121.223 -0.135 0.000 2.453 78 L HA 0.147 4.489 4.340 0.003 0.000 0.272 78 L C 0.478 177.350 176.870 0.004 0.000 1.182 78 L CA 0.322 55.078 54.840 -0.140 0.000 0.858 78 L CB 0.483 42.432 42.059 -0.183 0.000 1.120 78 L HN 0.456 nan 8.230 nan 0.000 0.474 79 E N 3.798 124.009 120.200 0.018 0.000 2.222 79 E HA 0.273 4.625 4.350 0.003 0.000 0.267 79 E C -1.750 175.010 176.600 0.267 0.000 0.963 79 E CA -2.129 54.336 56.400 0.108 0.000 0.837 79 E CB 1.089 30.829 29.700 0.066 0.000 1.183 79 E HN 0.233 nan 8.360 nan 0.000 0.403 80 P HA -0.219 nan 4.420 nan 0.000 0.216 80 P C 1.049 178.562 177.300 0.356 0.000 1.154 80 P CA 1.569 64.840 63.100 0.284 0.000 0.865 80 P CB 0.272 32.035 31.700 0.105 0.000 0.789 81 E N -0.687 119.650 120.200 0.227 0.000 2.472 81 E HA -0.162 4.189 4.350 0.003 0.000 0.200 81 E C 0.526 177.259 176.600 0.222 0.000 1.046 81 E CA 1.027 57.545 56.400 0.197 0.000 0.871 81 E CB -0.902 28.883 29.700 0.141 0.000 0.806 81 E HN 0.288 nan 8.360 nan 0.000 0.533 82 D N 0.378 120.910 120.400 0.220 0.000 2.355 82 D HA 0.017 4.659 4.640 0.003 0.000 0.218 82 D C -0.361 175.961 176.300 0.036 0.000 1.004 82 D CA 0.188 54.281 54.000 0.154 0.000 0.880 82 D CB -0.305 40.485 40.800 -0.017 0.000 0.911 82 D HN 0.153 nan 8.370 nan 0.000 0.528 83 F N 1.246 121.295 119.950 0.166 0.000 2.464 83 F HA 0.447 4.976 4.527 0.003 0.000 0.353 83 F C 0.868 176.739 175.800 0.118 0.000 1.191 83 F CA -0.358 57.733 58.000 0.153 0.000 1.147 83 F CB 0.363 39.419 39.000 0.092 0.000 1.294 83 F HN -0.171 nan 8.300 nan 0.000 0.583 84 A N 1.604 124.536 122.820 0.187 0.000 2.594 84 A HA 0.806 5.127 4.320 0.003 0.000 0.307 84 A C -1.467 176.094 177.584 -0.038 0.000 1.203 84 A CA -0.722 51.337 52.037 0.038 0.000 0.644 84 A CB 0.600 19.546 19.000 -0.090 0.000 1.349 84 A HN 0.105 nan 8.150 nan 0.000 0.510 85 V N 0.396 120.208 119.914 -0.170 0.000 2.481 85 V HA 0.488 4.610 4.120 0.003 0.000 0.286 85 V C -1.283 174.547 176.094 -0.440 0.000 1.042 85 V CA -0.016 62.156 62.300 -0.214 0.000 0.928 85 V CB 0.801 32.487 31.823 -0.229 0.000 0.986 85 V HN 0.620 nan 8.190 nan 0.000 0.462 86 Y N 3.524 123.752 120.300 -0.121 0.000 2.341 86 Y HA 0.620 5.172 4.550 0.003 0.000 0.338 86 Y C -0.555 175.363 175.900 0.031 0.000 0.965 86 Y CA -0.554 57.582 58.100 0.060 0.000 1.108 86 Y CB 1.574 40.134 38.460 0.166 0.000 1.180 86 Y HN 0.521 nan 8.280 nan 0.000 0.458 87 Y N 1.965 122.532 120.300 0.445 0.000 2.429 87 Y HA 0.573 5.125 4.550 0.003 0.000 0.342 87 Y C 0.170 176.279 175.900 0.348 0.000 1.004 87 Y CA -1.358 56.968 58.100 0.377 0.000 1.075 87 Y CB 1.388 40.039 38.460 0.319 0.000 1.214 87 Y HN 0.712 nan 8.280 nan 0.000 0.455 88 c N 1.721 120.451 118.600 0.217 0.000 2.454 88 c HA 0.851 5.423 4.570 0.003 0.000 0.336 88 c C -0.676 173.360 174.090 -0.091 0.000 1.189 88 c CA -0.713 55.419 56.329 -0.328 0.000 1.877 88 c CB 1.284 43.200 42.510 -0.990 0.000 2.348 88 c HN 0.903 nan 8.230 nan 0.000 0.508 89 Q N 1.323 120.971 119.800 -0.253 0.000 2.379 89 Q HA 0.568 4.909 4.340 0.003 0.000 0.278 89 Q C -1.705 174.138 176.000 -0.261 0.000 1.068 89 Q CA -0.146 55.443 55.803 -0.357 0.000 0.816 89 Q CB 2.350 30.722 28.738 -0.610 0.000 1.387 89 Q HN 0.950 nan 8.270 nan 0.000 0.413 90 Q N 1.642 121.298 119.800 -0.239 0.000 2.337 90 Q HA 0.424 4.766 4.340 0.003 0.000 0.266 90 Q C -1.442 174.525 176.000 -0.054 0.000 1.023 90 Q CA -0.519 55.166 55.803 -0.195 0.000 0.829 90 Q CB 1.049 29.650 28.738 -0.228 0.000 1.306 90 Q HN 0.662 nan 8.270 nan 0.000 0.449 91 Y N 0.028 120.219 120.300 -0.180 0.000 2.666 91 Y HA 0.630 5.181 4.550 0.003 0.000 0.264 91 Y C 0.803 176.652 175.900 -0.085 0.000 1.054 91 Y CA -1.025 56.997 58.100 -0.129 0.000 1.121 91 Y CB 0.176 38.568 38.460 -0.113 0.000 1.190 91 Y HN 0.721 nan 8.280 nan 0.000 0.587 92 G N 0.617 109.260 108.800 -0.262 0.000 2.813 92 G HA2 0.163 4.124 3.960 0.003 0.000 0.209 92 G HA3 0.163 4.124 3.960 0.003 0.000 0.209 92 G C 0.246 175.088 174.900 -0.097 0.000 1.150 92 G CA 0.336 45.307 45.100 -0.216 0.000 0.785 92 G HN 0.538 nan 8.290 nan 0.000 0.535 93 Q N -2.088 117.677 119.800 -0.059 0.000 2.501 93 Q HA 0.506 4.848 4.340 0.003 0.000 0.288 93 Q C 0.312 176.309 176.000 -0.006 0.000 1.051 93 Q CA -0.627 55.160 55.803 -0.027 0.000 0.788 93 Q CB 1.150 29.872 28.738 -0.026 0.000 1.469 93 Q HN -0.099 nan 8.270 nan 0.000 0.416 94 S N 0.075 115.774 115.700 -0.000 0.000 2.420 94 S HA -0.080 4.392 4.470 0.003 0.000 0.237 94 S C 0.738 175.341 174.600 0.004 0.000 1.023 94 S CA 0.807 59.011 58.200 0.007 0.000 0.991 94 S CB -0.193 63.010 63.200 0.004 0.000 0.792 94 S HN 0.500 nan 8.310 nan 0.000 0.488 95 L N 2.333 123.554 121.223 -0.002 0.000 2.268 95 L HA 0.317 4.658 4.340 0.003 0.000 0.289 95 L C -0.042 176.820 176.870 -0.014 0.000 1.064 95 L CA -0.274 54.564 54.840 -0.004 0.000 0.824 95 L CB 0.912 42.968 42.059 -0.004 0.000 1.202 95 L HN 0.063 nan 8.230 nan 0.000 0.433 96 S N 3.191 118.880 115.700 -0.018 0.000 2.562 96 S HA 0.625 5.097 4.470 0.003 0.000 0.275 96 S C -0.079 174.474 174.600 -0.079 0.000 1.281 96 S CA -0.386 57.779 58.200 -0.057 0.000 1.045 96 S CB 0.959 64.114 63.200 -0.074 0.000 0.962 96 S HN 0.739 nan 8.310 nan 0.000 0.503 97 T N 1.748 116.222 114.554 -0.133 0.000 2.906 97 T HA 0.722 5.074 4.350 0.003 0.000 0.295 97 T C -0.957 173.628 174.700 -0.193 0.000 1.075 97 T CA -0.631 61.422 62.100 -0.078 0.000 1.005 97 T CB 0.871 69.729 68.868 -0.017 0.000 1.136 97 T HN 0.391 nan 8.240 nan 0.000 0.498 98 F N 0.082 120.016 119.950 -0.027 0.000 2.507 98 F HA 0.707 5.236 4.527 0.003 0.000 0.327 98 F C 1.163 176.980 175.800 0.028 0.000 1.068 98 F CA -0.453 57.537 58.000 -0.017 0.000 0.965 98 F CB 1.910 40.859 39.000 -0.085 0.000 1.192 98 F HN 1.014 nan 8.300 nan 0.000 0.476 99 G N 0.414 109.384 108.800 0.284 0.000 2.580 99 G HA2 0.226 4.187 3.960 0.003 0.000 0.278 99 G HA3 0.226 4.187 3.960 0.003 0.000 0.278 99 G C 0.176 175.273 174.900 0.328 0.000 1.212 99 G CA -0.401 44.831 45.100 0.221 0.000 0.939 99 G HN 0.533 nan 8.290 nan 0.000 0.513 100 Q N -0.349 119.600 119.800 0.247 0.000 2.472 100 Q HA 0.179 4.520 4.340 0.003 0.000 0.208 100 Q C 1.275 177.433 176.000 0.263 0.000 0.958 100 Q CA 0.813 56.771 55.803 0.258 0.000 0.932 100 Q CB 0.037 28.868 28.738 0.155 0.000 1.007 100 Q HN 1.185 nan 8.270 nan 0.000 0.508 101 G N 0.487 109.387 108.800 0.167 0.000 2.719 101 G HA2 -0.152 3.809 3.960 0.003 0.000 0.686 101 G HA3 -0.152 3.809 3.960 0.003 0.000 0.686 101 G C -0.737 174.134 174.900 -0.049 0.000 1.201 101 G CA -0.431 44.557 45.100 -0.187 0.000 0.768 101 G HN 0.054 nan 8.290 nan 0.000 0.629 102 T N 1.834 116.382 114.554 -0.010 0.000 2.841 102 T HA 0.557 4.909 4.350 0.003 0.000 0.285 102 T C 0.154 174.912 174.700 0.096 0.000 0.991 102 T CA -0.581 61.568 62.100 0.081 0.000 0.966 102 T CB 1.675 70.632 68.868 0.149 0.000 0.962 102 T HN 0.726 nan 8.240 nan 0.000 0.438 103 K N 3.082 123.536 120.400 0.090 0.000 2.211 103 K HA 0.554 4.875 4.320 0.003 0.000 0.275 103 K C -0.956 175.750 176.600 0.177 0.000 1.024 103 K CA -0.553 55.808 56.287 0.123 0.000 0.887 103 K CB 0.726 33.288 32.500 0.103 0.000 1.084 103 K HN 0.322 nan 8.250 nan 0.000 0.463 104 V N 5.614 125.664 119.914 0.227 0.000 2.333 104 V HA 0.159 4.281 4.120 0.003 0.000 0.274 104 V C -0.263 176.058 176.094 0.378 0.000 1.028 104 V CA -0.516 61.912 62.300 0.213 0.000 0.851 104 V CB 0.694 32.562 31.823 0.076 0.000 1.000 104 V HN 0.916 nan 8.190 nan 0.000 0.456 105 E N 4.283 124.739 120.200 0.426 0.000 2.281 105 E HA 0.725 5.076 4.350 0.003 0.000 0.257 105 E C -1.118 175.751 176.600 0.449 0.000 0.971 105 E CA -0.956 55.729 56.400 0.475 0.000 0.839 105 E CB 1.776 31.710 29.700 0.391 0.000 1.238 105 E HN 0.219 nan 8.360 nan 0.000 0.412 106 V N 1.279 121.231 119.914 0.064 0.000 2.432 106 V HA 0.186 4.308 4.120 0.003 0.000 0.275 106 V C 0.080 176.095 176.094 -0.132 0.000 1.043 106 V CA -0.543 61.607 62.300 -0.251 0.000 0.925 106 V CB 0.817 32.277 31.823 -0.605 0.000 0.985 106 V HN 0.605 nan 8.190 nan 0.000 0.466 107 K N 5.519 125.871 120.400 -0.080 0.000 2.234 107 K HA 0.600 4.921 4.320 0.003 0.000 0.282 107 K C 0.018 176.396 176.600 -0.369 0.000 1.039 107 K CA -0.550 55.663 56.287 -0.124 0.000 0.928 107 K CB 0.714 33.254 32.500 0.067 0.000 1.039 107 K HN 0.869 nan 8.250 nan 0.000 0.470 108 R N 0.317 120.399 120.500 -0.696 0.000 2.906 108 R HA 0.351 4.693 4.340 0.003 0.000 0.258 108 R C -0.933 175.197 176.300 -0.283 0.000 1.156 108 R CA -0.876 54.943 56.100 -0.468 0.000 0.996 108 R CB -0.127 29.856 30.300 -0.528 0.000 1.259 108 R HN 0.551 nan 8.270 nan 0.000 0.462 109 T N -0.986 113.488 114.554 -0.132 0.000 2.900 109 T HA 0.268 4.620 4.350 0.003 0.000 0.307 109 T C 0.489 175.254 174.700 0.108 0.000 1.065 109 T CA -0.776 61.324 62.100 -0.002 0.000 1.105 109 T CB 0.653 69.522 68.868 0.002 0.000 0.979 109 T HN 0.338 nan 8.240 nan 0.000 0.544 110 V N 2.088 122.105 119.914 0.172 0.000 2.529 110 V HA 0.446 4.567 4.120 0.003 0.000 0.292 110 V C 0.771 177.003 176.094 0.229 0.000 1.028 110 V CA -0.032 62.421 62.300 0.255 0.000 1.074 110 V CB -0.136 31.780 31.823 0.155 0.000 0.958 110 V HN 1.210 nan 8.190 nan 0.000 0.481 111 A N 5.008 128.025 122.820 0.329 0.000 2.363 111 A HA 0.801 5.123 4.320 0.003 0.000 0.296 111 A C 0.200 177.984 177.584 0.334 0.000 1.237 111 A CA -0.261 51.937 52.037 0.268 0.000 0.773 111 A CB 0.874 20.011 19.000 0.229 0.000 1.153 111 A HN 1.257 nan 8.150 nan 0.000 0.473 112 A N 4.676 127.647 122.820 0.252 0.000 2.462 112 A HA 0.601 4.923 4.320 0.003 0.000 0.243 112 A C -2.085 175.585 177.584 0.143 0.000 1.076 112 A CA -0.889 51.292 52.037 0.241 0.000 0.773 112 A CB -0.308 18.775 19.000 0.139 0.000 1.010 112 A HN 0.612 nan 8.150 nan 0.000 0.493 113 P HA 0.214 nan 4.420 nan 0.000 0.282 113 P C -0.640 176.658 177.300 -0.004 0.000 1.249 113 P CA -0.291 62.833 63.100 0.041 0.000 0.806 113 P CB 1.147 32.732 31.700 -0.191 0.000 0.984 114 S N 1.395 117.121 115.700 0.043 0.000 2.416 114 S HA 0.242 4.714 4.470 0.003 0.000 0.287 114 S C 0.376 174.888 174.600 -0.146 0.000 1.139 114 S CA -0.552 57.607 58.200 -0.068 0.000 1.058 114 S CB 0.057 63.278 63.200 0.035 0.000 0.967 114 S HN 0.196 nan 8.310 nan 0.000 0.495 115 V N 4.867 124.604 119.914 -0.294 0.000 2.509 115 V HA 0.505 4.626 4.120 0.003 0.000 0.284 115 V C -0.450 175.340 176.094 -0.506 0.000 1.047 115 V CA -0.329 61.814 62.300 -0.263 0.000 0.952 115 V CB 0.312 32.006 31.823 -0.215 0.000 0.988 115 V HN 0.695 nan 8.190 nan 0.000 0.469 116 F N 3.945 123.846 119.950 -0.081 0.000 2.576 116 F HA 0.717 5.245 4.527 0.002 0.000 0.313 116 F C -0.351 175.313 175.800 -0.227 0.000 1.078 116 F CA -0.783 57.100 58.000 -0.194 0.000 0.921 116 F CB 2.042 40.904 39.000 -0.229 0.000 1.232 116 F HN 0.306 nan 8.300 nan 0.000 0.459 117 I N 2.406 122.895 120.570 -0.136 0.000 2.498 117 I HA 0.541 4.713 4.170 0.003 0.000 0.290 117 I C -1.783 174.232 176.117 -0.171 0.000 1.032 117 I CA -0.718 60.586 61.300 0.007 0.000 1.073 117 I CB 0.961 39.067 38.000 0.177 0.000 1.251 117 I HN 0.371 nan 8.210 nan 0.000 0.426 118 F N 8.063 128.206 119.950 0.323 0.000 2.477 118 F HA 0.620 5.148 4.527 0.002 0.000 0.335 118 F C -2.251 173.640 175.800 0.152 0.000 1.130 118 F CA -1.858 56.255 58.000 0.189 0.000 0.948 118 F CB 1.572 40.648 39.000 0.127 0.000 1.154 118 F HN 0.294 nan 8.300 nan 0.000 0.439 119 P HA 0.216 nan 4.420 nan 0.000 0.279 119 P C -2.505 174.742 177.300 -0.089 0.000 1.252 119 P CA -1.388 61.573 63.100 -0.231 0.000 0.811 119 P CB 0.151 31.509 31.700 -0.570 0.000 1.035 120 P HA 0.008 nan 4.420 nan 0.000 0.268 120 P C -0.209 177.013 177.300 -0.130 0.000 1.205 120 P CA 0.143 63.141 63.100 -0.171 0.000 0.771 120 P CB 0.343 31.837 31.700 -0.344 0.000 0.858 121 S N 1.398 117.040 115.700 -0.096 0.000 2.593 121 S HA 0.072 4.544 4.470 0.003 0.000 0.269 121 S C 0.864 175.420 174.600 -0.075 0.000 1.334 121 S CA -0.309 57.847 58.200 -0.073 0.000 1.015 121 S CB 0.410 63.572 63.200 -0.063 0.000 0.912 121 S HN 0.337 nan 8.310 nan 0.000 0.541 122 D N 1.201 121.569 120.400 -0.054 0.000 2.144 122 D HA -0.087 4.555 4.640 0.003 0.000 0.199 122 D C 1.778 178.051 176.300 -0.044 0.000 0.984 122 D CA 1.467 55.441 54.000 -0.043 0.000 0.834 122 D CB -0.381 40.402 40.800 -0.029 0.000 0.955 122 D HN 0.815 nan 8.370 nan 0.000 0.465 123 E N 0.263 120.437 120.200 -0.044 0.000 2.097 123 E HA -0.244 4.108 4.350 0.003 0.000 0.196 123 E C 2.021 178.593 176.600 -0.048 0.000 1.000 123 E CA 1.143 57.518 56.400 -0.041 0.000 0.804 123 E CB 0.006 29.682 29.700 -0.041 0.000 0.740 123 E HN 0.324 nan 8.360 nan 0.000 0.454 124 Q N 0.225 119.988 119.800 -0.062 0.000 2.163 124 Q HA -0.067 4.274 4.340 0.003 0.000 0.198 124 Q C 2.202 178.155 176.000 -0.079 0.000 0.954 124 Q CA 0.387 56.147 55.803 -0.072 0.000 0.851 124 Q CB 0.126 28.811 28.738 -0.088 0.000 0.928 124 Q HN 0.286 nan 8.270 nan 0.000 0.459 125 L N 0.924 122.093 121.223 -0.089 0.000 2.131 125 L HA -0.191 4.151 4.340 0.003 0.000 0.210 125 L C 2.555 179.399 176.870 -0.043 0.000 1.092 125 L CA 1.250 56.040 54.840 -0.083 0.000 0.759 125 L CB -0.292 41.723 42.059 -0.072 0.000 0.903 125 L HN 0.213 nan 8.230 nan 0.000 0.435 126 K N 0.184 120.562 120.400 -0.036 0.000 2.057 126 K HA -0.181 4.140 4.320 0.003 0.000 0.207 126 K C 2.147 178.734 176.600 -0.022 0.000 1.049 126 K CA 1.636 57.909 56.287 -0.023 0.000 0.931 126 K CB -0.024 32.463 32.500 -0.022 0.000 0.714 126 K HN 0.329 nan 8.250 nan 0.000 0.440 127 S N -1.030 114.652 115.700 -0.029 0.000 2.607 127 S HA 0.080 4.551 4.470 0.003 0.000 0.224 127 S C 1.140 175.725 174.600 -0.024 0.000 0.969 127 S CA 0.515 58.699 58.200 -0.026 0.000 0.927 127 S CB 0.095 63.277 63.200 -0.030 0.000 0.772 127 S HN 0.527 nan 8.310 nan 0.000 0.533 128 G N -0.219 108.565 108.800 -0.026 0.000 2.132 128 G HA2 -0.170 3.792 3.960 0.003 0.000 0.228 128 G HA3 -0.170 3.792 3.960 0.003 0.000 0.228 128 G C 0.017 174.898 174.900 -0.032 0.000 1.000 128 G CA 0.079 45.168 45.100 -0.019 0.000 0.693 128 G HN 0.689 nan 8.290 nan 0.000 0.515 129 T N -0.154 114.363 114.554 -0.061 0.000 2.893 129 T HA 0.779 5.131 4.350 0.003 0.000 0.293 129 T C -0.237 174.364 174.700 -0.164 0.000 1.027 129 T CA 0.310 62.359 62.100 -0.086 0.000 0.988 129 T CB 2.069 70.897 68.868 -0.068 0.000 1.043 129 T HN 1.526 nan 8.240 nan 0.000 0.461 130 A N 1.994 124.675 122.820 -0.231 0.000 2.340 130 A HA 0.721 5.042 4.320 0.003 0.000 0.297 130 A C -0.244 177.152 177.584 -0.313 0.000 1.195 130 A CA -0.656 51.126 52.037 -0.425 0.000 0.769 130 A CB 0.894 19.321 19.000 -0.956 0.000 1.163 130 A HN 0.633 nan 8.150 nan 0.000 0.472 131 S N 1.192 116.751 115.700 -0.236 0.000 2.437 131 S HA 0.547 5.018 4.470 0.003 0.000 0.305 131 S C -0.195 174.337 174.600 -0.114 0.000 1.109 131 S CA -0.450 57.659 58.200 -0.151 0.000 1.099 131 S CB 1.296 64.442 63.200 -0.089 0.000 1.004 131 S HN 0.597 nan 8.310 nan 0.000 0.475 132 V N 4.090 123.941 119.914 -0.105 0.000 2.398 132 V HA 0.467 4.588 4.120 0.003 0.000 0.286 132 V C -0.174 176.030 176.094 0.184 0.000 1.026 132 V CA -0.707 61.625 62.300 0.054 0.000 0.868 132 V CB 1.432 33.238 31.823 -0.028 0.000 0.982 132 V HN 0.625 nan 8.190 nan 0.000 0.443 133 V N 3.967 124.117 119.914 0.394 0.000 2.435 133 V HA 0.399 4.520 4.120 0.003 0.000 0.290 133 V C -0.131 176.339 176.094 0.626 0.000 1.030 133 V CA -0.418 62.172 62.300 0.482 0.000 0.881 133 V CB 1.713 33.758 31.823 0.370 0.000 0.983 133 V HN 1.027 nan 8.190 nan 0.000 0.445 134 c N 7.212 126.156 118.600 0.572 0.000 2.319 134 c HA 0.782 5.353 4.570 0.003 0.000 0.323 134 c C -0.622 173.623 174.090 0.258 0.000 1.277 134 c CA -0.637 55.882 56.329 0.316 0.000 1.517 134 c CB 0.335 42.825 42.510 -0.034 0.000 2.206 134 c HN 0.837 nan 8.230 nan 0.000 0.486 135 L N 7.078 128.466 121.223 0.275 0.000 2.325 135 L HA 0.756 5.097 4.340 0.003 0.000 0.281 135 L C -1.315 175.696 176.870 0.235 0.000 1.004 135 L CA -0.141 54.872 54.840 0.289 0.000 0.823 135 L CB 1.299 43.604 42.059 0.409 0.000 1.236 135 L HN 0.560 nan 8.230 nan 0.000 0.415 136 L N 5.697 127.031 121.223 0.184 0.000 2.276 136 L HA 0.473 4.814 4.340 0.003 0.000 0.286 136 L C 0.167 177.244 176.870 0.345 0.000 1.024 136 L CA 0.183 55.103 54.840 0.133 0.000 0.826 136 L CB 0.849 42.830 42.059 -0.129 0.000 1.211 136 L HN 0.667 nan 8.230 nan 0.000 0.422 137 N N 2.736 121.634 118.700 0.330 0.000 2.473 137 N HA 0.202 4.943 4.740 0.003 0.000 0.291 137 N C -0.384 175.313 175.510 0.311 0.000 1.083 137 N CA -0.489 52.753 53.050 0.320 0.000 0.951 137 N CB 0.674 39.343 38.487 0.304 0.000 1.164 137 N HN 0.640 nan 8.380 nan 0.000 0.480 138 N N 1.706 120.513 118.700 0.179 0.000 2.666 138 N HA -0.243 4.499 4.740 0.003 0.000 0.274 138 N C -1.296 174.298 175.510 0.140 0.000 1.043 138 N CA 0.383 53.478 53.050 0.075 0.000 0.782 138 N CB -1.118 37.415 38.487 0.076 0.000 0.912 138 N HN 0.329 nan 8.380 nan 0.000 0.556 139 F N -0.797 119.200 119.950 0.079 0.000 2.618 139 F HA 0.840 5.368 4.527 0.002 0.000 0.332 139 F C -0.540 175.399 175.800 0.230 0.000 1.061 139 F CA -1.386 56.650 58.000 0.060 0.000 0.974 139 F CB 1.206 40.076 39.000 -0.218 0.000 1.310 139 F HN 0.030 nan 8.300 nan 0.000 0.491 140 Y N 1.704 122.240 120.300 0.392 0.000 2.474 140 Y HA 0.479 5.031 4.550 0.002 0.000 0.326 140 Y C -2.996 173.207 175.900 0.506 0.000 1.160 140 Y CA -2.210 56.120 58.100 0.382 0.000 1.056 140 Y CB 2.354 40.923 38.460 0.182 0.000 1.330 140 Y HN 0.555 nan 8.280 nan 0.000 0.447 141 P HA 0.167 nan 4.420 nan 0.000 0.275 141 P C 0.093 177.343 177.300 -0.084 0.000 1.266 141 P CA -0.053 62.497 63.100 -0.916 0.000 0.793 141 P CB 1.177 32.522 31.700 -0.592 0.000 1.074 142 R N -0.088 120.249 120.500 -0.272 0.000 2.127 142 R HA -0.133 4.209 4.340 0.003 0.000 0.238 142 R C 0.151 176.497 176.300 0.078 0.000 1.134 142 R CA 1.094 57.038 56.100 -0.261 0.000 0.975 142 R CB -0.493 29.335 30.300 -0.786 0.000 0.865 142 R HN 0.477 nan 8.270 nan 0.000 0.447 143 E N 0.448 120.665 120.200 0.028 0.000 2.752 143 E HA 0.059 4.411 4.350 0.003 0.000 0.241 143 E C -1.035 175.648 176.600 0.139 0.000 1.016 143 E CA 0.815 57.245 56.400 0.049 0.000 0.952 143 E CB 0.878 30.578 29.700 0.000 0.000 0.921 143 E HN 0.369 nan 8.360 nan 0.000 0.515 144 A N 3.722 126.563 122.820 0.034 0.000 2.488 144 A HA 0.491 4.813 4.320 0.003 0.000 0.295 144 A C -1.023 176.509 177.584 -0.087 0.000 1.045 144 A CA -0.925 51.067 52.037 -0.076 0.000 0.703 144 A CB 1.455 20.225 19.000 -0.384 0.000 1.271 144 A HN 0.215 nan 8.150 nan 0.000 0.400 145 K N 2.539 122.884 120.400 -0.092 0.000 2.293 145 K HA 0.572 4.893 4.320 0.003 0.000 0.267 145 K C -1.472 175.051 176.600 -0.128 0.000 1.010 145 K CA -0.244 55.992 56.287 -0.085 0.000 0.875 145 K CB 1.086 33.547 32.500 -0.065 0.000 1.106 145 K HN 0.492 nan 8.250 nan 0.000 0.450 146 V N 5.248 125.087 119.914 -0.125 0.000 2.378 146 V HA 0.366 4.488 4.120 0.003 0.000 0.288 146 V C -0.290 175.701 176.094 -0.173 0.000 1.016 146 V CA -0.789 61.396 62.300 -0.192 0.000 0.840 146 V CB 1.416 33.124 31.823 -0.192 0.000 0.994 146 V HN 0.664 nan 8.190 nan 0.000 0.431 147 Q N 3.191 122.861 119.800 -0.217 0.000 2.330 147 Q HA 0.435 4.776 4.340 0.003 0.000 0.269 147 Q C -1.528 174.370 176.000 -0.171 0.000 1.022 147 Q CA -0.489 55.237 55.803 -0.127 0.000 0.796 147 Q CB 2.686 31.380 28.738 -0.074 0.000 1.271 147 Q HN 0.740 nan 8.270 nan 0.000 0.450 148 W N 2.360 123.643 121.300 -0.029 0.000 2.438 148 W HA 0.431 5.092 4.660 0.002 0.000 0.324 148 W C -0.138 176.339 176.519 -0.070 0.000 1.119 148 W CA -0.380 56.944 57.345 -0.036 0.000 1.221 148 W CB 1.237 30.695 29.460 -0.003 0.000 1.253 148 W HN 0.243 nan 8.180 nan 0.000 0.555 149 K N 2.204 122.718 120.400 0.190 0.000 2.581 149 K HA 0.306 4.628 4.320 0.003 0.000 0.249 149 K C -0.269 176.277 176.600 -0.090 0.000 0.966 149 K CA -0.554 55.739 56.287 0.011 0.000 0.811 149 K CB 2.348 34.828 32.500 -0.034 0.000 1.223 149 K HN 0.235 nan 8.250 nan 0.000 0.438 150 V N 0.449 120.218 119.914 -0.242 0.000 2.465 150 V HA -0.043 4.079 4.120 0.003 0.000 0.230 150 V C 0.458 176.298 176.094 -0.424 0.000 1.084 150 V CA 0.946 62.932 62.300 -0.524 0.000 1.092 150 V CB 0.091 31.461 31.823 -0.755 0.000 0.730 150 V HN 0.713 nan 8.190 nan 0.000 0.491 151 D N 0.733 120.895 120.400 -0.398 0.000 3.060 151 D HA 0.189 4.831 4.640 0.003 0.000 0.245 151 D C 0.439 176.649 176.300 -0.151 0.000 1.274 151 D CA 0.116 53.983 54.000 -0.222 0.000 0.864 151 D CB -0.883 39.827 40.800 -0.150 0.000 1.073 151 D HN 0.455 nan 8.370 nan 0.000 0.473 152 N N 0.102 118.715 118.700 -0.145 0.000 2.776 152 N HA -0.241 4.500 4.740 0.003 0.000 0.250 152 N C -0.825 174.633 175.510 -0.087 0.000 1.112 152 N CA 0.883 53.875 53.050 -0.096 0.000 0.733 152 N CB -0.662 37.784 38.487 -0.070 0.000 1.097 152 N HN 0.243 nan 8.380 nan 0.000 0.558 153 A N 0.781 123.532 122.820 -0.116 0.000 2.644 153 A HA 0.556 4.878 4.320 0.003 0.000 0.343 153 A C 0.287 177.828 177.584 -0.073 0.000 1.324 153 A CA -0.625 51.356 52.037 -0.093 0.000 0.846 153 A CB -0.173 18.756 19.000 -0.118 0.000 1.128 153 A HN 0.614 nan 8.150 nan 0.000 0.484 154 L N 0.179 121.379 121.223 -0.038 0.000 2.877 154 L HA -0.065 4.277 4.340 0.003 0.000 0.287 154 L C 0.486 177.361 176.870 0.009 0.000 1.112 154 L CA 0.493 55.331 54.840 -0.002 0.000 0.986 154 L CB -0.903 41.156 42.059 -0.000 0.000 1.384 154 L HN 0.557 nan 8.230 nan 0.000 0.460 155 Q N 2.338 122.161 119.800 0.037 0.000 2.614 155 Q HA 0.394 4.735 4.340 0.003 0.000 0.244 155 Q C 0.212 176.240 176.000 0.046 0.000 1.097 155 Q CA 0.274 56.094 55.803 0.028 0.000 0.986 155 Q CB 1.115 29.876 28.738 0.038 0.000 1.308 155 Q HN 0.929 nan 8.270 nan 0.000 0.546 156 S N -2.103 113.615 115.700 0.029 0.000 2.542 156 S HA 0.476 4.947 4.470 0.003 0.000 0.276 156 S C 0.090 174.704 174.600 0.024 0.000 1.148 156 S CA 0.426 58.647 58.200 0.034 0.000 0.886 156 S CB 0.973 64.187 63.200 0.024 0.000 1.109 156 S HN 0.894 nan 8.310 nan 0.000 0.458 157 G N 3.334 112.152 108.800 0.029 0.000 2.175 157 G HA2 -0.281 3.681 3.960 0.003 0.000 0.265 157 G HA3 -0.281 3.681 3.960 0.003 0.000 0.265 157 G C 0.242 175.149 174.900 0.013 0.000 0.979 157 G CA 0.872 45.985 45.100 0.021 0.000 0.663 157 G HN 1.279 nan 8.290 nan 0.000 0.533 158 N N -0.535 118.168 118.700 0.005 0.000 2.291 158 N HA 0.323 5.064 4.740 0.003 0.000 0.244 158 N C 0.145 175.625 175.510 -0.051 0.000 1.216 158 N CA 0.771 53.809 53.050 -0.020 0.000 0.879 158 N CB 0.303 38.774 38.487 -0.027 0.000 1.167 158 N HN 1.062 nan 8.380 nan 0.000 0.515 159 S N -0.809 114.885 115.700 -0.009 0.000 2.596 159 S HA 0.622 5.094 4.470 0.003 0.000 0.270 159 S C -1.415 173.229 174.600 0.073 0.000 1.155 159 S CA -0.656 57.549 58.200 0.010 0.000 0.827 159 S CB 2.590 65.808 63.200 0.030 0.000 1.130 159 S HN 0.131 nan 8.310 nan 0.000 0.467 160 Q N 0.236 120.097 119.800 0.101 0.000 2.462 160 Q HA 0.527 4.869 4.340 0.003 0.000 0.285 160 Q C -1.629 174.451 176.000 0.133 0.000 1.035 160 Q CA -0.827 55.035 55.803 0.100 0.000 0.799 160 Q CB 2.671 31.448 28.738 0.065 0.000 1.452 160 Q HN 0.901 nan 8.270 nan 0.000 0.404 161 E N -0.421 119.848 120.200 0.115 0.000 2.369 161 E HA 0.788 5.140 4.350 0.003 0.000 0.270 161 E C -1.252 175.404 176.600 0.094 0.000 0.909 161 E CA -0.921 55.551 56.400 0.120 0.000 0.775 161 E CB 2.104 31.872 29.700 0.114 0.000 1.270 161 E HN 0.511 nan 8.360 nan 0.000 0.445 162 S N 0.211 115.972 115.700 0.101 0.000 2.536 162 S HA 0.590 5.062 4.470 0.003 0.000 0.271 162 S C -0.993 173.670 174.600 0.105 0.000 1.134 162 S CA -0.841 57.411 58.200 0.088 0.000 0.897 162 S CB 1.458 64.704 63.200 0.077 0.000 1.094 162 S HN 0.395 nan 8.310 nan 0.000 0.473 163 V N 2.494 122.466 119.914 0.097 0.000 2.628 163 V HA 0.687 4.808 4.120 0.003 0.000 0.306 163 V C 0.747 176.910 176.094 0.114 0.000 1.045 163 V CA -0.574 61.796 62.300 0.117 0.000 0.905 163 V CB 2.032 33.908 31.823 0.088 0.000 0.997 163 V HN 1.153 nan 8.190 nan 0.000 0.436 164 T N 0.795 115.426 114.554 0.129 0.000 2.788 164 T HA 0.388 4.740 4.350 0.003 0.000 0.287 164 T C -0.045 174.755 174.700 0.167 0.000 1.007 164 T CA -0.721 61.445 62.100 0.110 0.000 1.005 164 T CB 0.799 69.708 68.868 0.068 0.000 1.012 164 T HN 0.569 nan 8.240 nan 0.000 0.530 165 E N 0.758 121.023 120.200 0.109 0.000 2.373 165 E HA 0.084 4.435 4.350 0.003 0.000 0.263 165 E C 0.211 176.815 176.600 0.006 0.000 1.073 165 E CA -0.281 56.189 56.400 0.117 0.000 0.894 165 E CB 0.560 30.298 29.700 0.063 0.000 1.008 165 E HN 0.710 nan 8.360 nan 0.000 0.420 166 Q N 1.365 121.101 119.800 -0.106 0.000 2.315 166 Q HA -0.097 4.245 4.340 0.003 0.000 0.289 166 Q C -0.606 175.221 176.000 -0.288 0.000 1.044 166 Q CA 0.158 55.635 55.803 -0.544 0.000 0.920 166 Q CB 0.430 28.831 28.738 -0.562 0.000 1.214 166 Q HN 0.300 nan 8.270 nan 0.000 0.392 167 D N 1.202 121.420 120.400 -0.303 0.000 2.417 167 D HA -0.036 4.606 4.640 0.003 0.000 0.250 167 D C 0.879 177.081 176.300 -0.163 0.000 1.166 167 D CA 0.549 54.442 54.000 -0.179 0.000 0.881 167 D CB 0.866 41.574 40.800 -0.155 0.000 1.164 167 D HN 0.579 nan 8.370 nan 0.000 0.467 168 S N 3.008 118.642 115.700 -0.110 0.000 2.442 168 S HA -0.204 4.267 4.470 0.003 0.000 0.236 168 S C 1.650 176.189 174.600 -0.103 0.000 1.007 168 S CA 0.753 58.894 58.200 -0.098 0.000 0.965 168 S CB -0.017 63.151 63.200 -0.054 0.000 0.773 168 S HN 0.421 nan 8.310 nan 0.000 0.504 169 K N 2.422 122.765 120.400 -0.094 0.000 2.108 169 K HA 0.036 4.357 4.320 0.003 0.000 0.204 169 K C 1.292 177.831 176.600 -0.102 0.000 1.036 169 K CA 1.524 57.761 56.287 -0.083 0.000 0.965 169 K CB -0.331 32.134 32.500 -0.059 0.000 0.804 169 K HN 0.523 nan 8.250 nan 0.000 0.454 170 D N -1.317 119.018 120.400 -0.108 0.000 2.369 170 D HA 0.122 4.763 4.640 0.003 0.000 0.211 170 D C -0.404 175.795 176.300 -0.167 0.000 1.077 170 D CA 0.163 54.094 54.000 -0.115 0.000 0.842 170 D CB 0.299 41.053 40.800 -0.077 0.000 0.947 170 D HN 0.051 nan 8.370 nan 0.000 0.509 171 S N -0.762 114.811 115.700 -0.212 0.000 3.587 171 S HA -0.189 4.283 4.470 0.003 0.000 0.337 171 S C 0.506 174.924 174.600 -0.304 0.000 1.119 171 S CA 1.045 59.071 58.200 -0.291 0.000 0.976 171 S CB -2.557 60.445 63.200 -0.330 0.000 0.922 171 S HN 0.852 nan 8.310 nan 0.000 0.503 172 T N -1.801 112.589 114.554 -0.274 0.000 2.922 172 T HA 0.793 5.145 4.350 0.003 0.000 0.281 172 T C -0.445 173.958 174.700 -0.495 0.000 1.005 172 T CA -0.711 61.248 62.100 -0.234 0.000 0.982 172 T CB 1.173 69.981 68.868 -0.100 0.000 1.158 172 T HN 0.141 nan 8.240 nan 0.000 0.566 173 Y N -0.746 119.284 120.300 -0.450 0.000 2.562 173 Y HA 0.676 5.227 4.550 0.002 0.000 0.343 173 Y C 0.378 175.803 175.900 -0.793 0.000 1.025 173 Y CA -0.851 56.882 58.100 -0.612 0.000 1.082 173 Y CB 2.660 40.658 38.460 -0.769 0.000 1.264 173 Y HN 0.746 nan 8.280 nan 0.000 0.478 174 S N 2.114 117.722 115.700 -0.153 0.000 2.542 174 S HA 0.737 5.208 4.470 0.003 0.000 0.293 174 S C -1.626 173.126 174.600 0.254 0.000 1.089 174 S CA -0.751 57.512 58.200 0.106 0.000 0.961 174 S CB 1.719 64.982 63.200 0.105 0.000 1.062 174 S HN 0.579 nan 8.310 nan 0.000 0.483 175 L N 2.207 123.671 121.223 0.403 0.000 2.393 175 L HA 0.848 5.190 4.340 0.003 0.000 0.260 175 L C -1.055 175.945 176.870 0.217 0.000 1.002 175 L CA -0.290 54.727 54.840 0.295 0.000 0.818 175 L CB 2.075 44.335 42.059 0.336 0.000 1.369 175 L HN 0.790 nan 8.230 nan 0.000 0.412 176 S N 1.620 117.426 115.700 0.177 0.000 2.538 176 S HA 0.712 5.184 4.470 0.003 0.000 0.288 176 S C -1.026 173.687 174.600 0.189 0.000 1.108 176 S CA -0.577 57.734 58.200 0.184 0.000 0.971 176 S CB 1.850 65.148 63.200 0.164 0.000 1.041 176 S HN 0.656 nan 8.310 nan 0.000 0.483 177 S N 1.623 117.472 115.700 0.249 0.000 2.532 177 S HA 0.737 5.209 4.470 0.003 0.000 0.299 177 S C -1.023 173.846 174.600 0.449 0.000 1.105 177 S CA -0.404 57.999 58.200 0.339 0.000 1.018 177 S CB 1.363 64.784 63.200 0.368 0.000 1.021 177 S HN 0.829 nan 8.310 nan 0.000 0.483 178 T N 4.915 119.656 114.554 0.311 0.000 2.791 178 T HA 0.439 4.791 4.350 0.003 0.000 0.288 178 T C -0.959 173.718 174.700 -0.038 0.000 0.999 178 T CA -0.390 61.806 62.100 0.160 0.000 0.952 178 T CB 0.980 69.899 68.868 0.084 0.000 0.938 178 T HN 0.508 nan 8.240 nan 0.000 0.444 179 L N 4.102 125.114 121.223 -0.351 0.000 2.272 179 L HA 0.611 4.953 4.340 0.003 0.000 0.289 179 L C -0.343 176.347 176.870 -0.300 0.000 1.032 179 L CA 0.251 54.734 54.840 -0.594 0.000 0.810 179 L CB 1.005 42.242 42.059 -1.370 0.000 1.205 179 L HN 0.574 nan 8.230 nan 0.000 0.422 180 T N 6.564 121.012 114.554 -0.176 0.000 2.812 180 T HA 0.671 5.023 4.350 0.003 0.000 0.282 180 T C -0.479 174.182 174.700 -0.065 0.000 0.990 180 T CA -0.344 61.689 62.100 -0.112 0.000 0.960 180 T CB 0.894 69.717 68.868 -0.074 0.000 0.948 180 T HN 0.445 nan 8.240 nan 0.000 0.438 181 L N 1.918 123.114 121.223 -0.046 0.000 2.350 181 L HA 0.621 4.962 4.340 0.003 0.000 0.260 181 L C 0.569 177.446 176.870 0.012 0.000 1.015 181 L CA -1.245 53.611 54.840 0.027 0.000 0.821 181 L CB 2.297 44.443 42.059 0.145 0.000 1.370 181 L HN 0.695 nan 8.230 nan 0.000 0.416 182 S N -0.356 115.371 115.700 0.044 0.000 2.585 182 S HA 0.094 4.566 4.470 0.003 0.000 0.273 182 S C 0.819 175.460 174.600 0.069 0.000 1.339 182 S CA -0.427 57.793 58.200 0.033 0.000 1.028 182 S CB 1.263 64.487 63.200 0.040 0.000 0.906 182 S HN 0.769 nan 8.310 nan 0.000 0.528 183 K N 1.389 121.814 120.400 0.043 0.000 2.103 183 K HA -0.179 4.143 4.320 0.003 0.000 0.207 183 K C 2.157 178.849 176.600 0.152 0.000 1.048 183 K CA 1.380 57.724 56.287 0.095 0.000 0.930 183 K CB -0.851 31.678 32.500 0.049 0.000 0.716 183 K HN 0.788 nan 8.250 nan 0.000 0.444 184 A N 1.825 124.700 122.820 0.091 0.000 1.851 184 A HA -0.221 4.100 4.320 0.003 0.000 0.216 184 A C 1.730 179.359 177.584 0.076 0.000 1.195 184 A CA 2.172 54.249 52.037 0.068 0.000 0.622 184 A CB -0.812 18.213 19.000 0.041 0.000 0.831 184 A HN 0.404 nan 8.150 nan 0.000 0.444 185 D N -1.859 118.602 120.400 0.102 0.000 2.144 185 D HA -0.148 4.494 4.640 0.003 0.000 0.199 185 D C 1.652 178.072 176.300 0.201 0.000 0.984 185 D CA 1.470 55.541 54.000 0.118 0.000 0.834 185 D CB -0.503 40.392 40.800 0.159 0.000 0.955 185 D HN 0.566 nan 8.370 nan 0.000 0.465 186 Y N 1.963 122.340 120.300 0.130 0.000 2.053 186 Y HA -0.221 4.330 4.550 0.002 0.000 0.277 186 Y C 1.616 177.632 175.900 0.193 0.000 1.159 186 Y CA 1.777 60.001 58.100 0.207 0.000 1.125 186 Y CB -0.318 38.185 38.460 0.071 0.000 0.969 186 Y HN 0.010 nan 8.280 nan 0.000 0.492 187 E N -0.015 120.204 120.200 0.032 0.000 2.526 187 E HA -0.101 4.250 4.350 0.003 0.000 0.198 187 E C 1.237 177.764 176.600 -0.121 0.000 1.091 187 E CA 0.324 56.666 56.400 -0.098 0.000 0.880 187 E CB -0.115 29.583 29.700 -0.002 0.000 0.873 187 E HN 0.523 nan 8.360 nan 0.000 0.527 188 K N 0.351 120.626 120.400 -0.210 0.000 2.374 188 K HA 0.086 4.408 4.320 0.003 0.000 0.196 188 K C 0.004 176.194 176.600 -0.683 0.000 1.023 188 K CA 0.263 56.299 56.287 -0.419 0.000 1.103 188 K CB 0.415 32.604 32.500 -0.518 0.000 0.848 188 K HN 0.118 nan 8.250 nan 0.000 0.528 189 H N -0.427 118.646 119.070 0.004 0.000 2.980 189 H HA 0.137 4.695 4.556 0.002 0.000 0.367 189 H C 0.318 175.666 175.328 0.034 0.000 1.206 189 H CA -0.636 55.395 56.048 -0.028 0.000 1.126 189 H CB 1.816 31.495 29.762 -0.140 0.000 1.838 189 H HN -0.098 nan 8.280 nan 0.000 0.552 190 K N 0.094 120.573 120.400 0.131 0.000 2.225 190 K HA 0.234 4.556 4.320 0.003 0.000 0.204 190 K C 0.101 176.809 176.600 0.180 0.000 1.047 190 K CA 0.248 56.619 56.287 0.140 0.000 0.970 190 K CB 0.192 32.737 32.500 0.075 0.000 0.939 190 K HN 0.071 nan 8.250 nan 0.000 0.472 191 V N 2.526 122.440 119.914 -0.001 0.000 2.498 191 V HA 0.181 4.302 4.120 0.003 0.000 0.279 191 V C -1.193 174.708 176.094 -0.322 0.000 1.048 191 V CA -0.460 61.804 62.300 -0.060 0.000 0.967 191 V CB 0.288 32.061 31.823 -0.083 0.000 0.988 191 V HN 0.159 nan 8.190 nan 0.000 0.473 192 Y N 2.998 123.140 120.300 -0.264 0.000 2.376 192 Y HA 0.697 5.248 4.550 0.003 0.000 0.326 192 Y C 0.316 176.048 175.900 -0.279 0.000 0.970 192 Y CA -0.425 57.490 58.100 -0.308 0.000 1.248 192 Y CB 1.779 39.872 38.460 -0.611 0.000 1.117 192 Y HN 0.726 nan 8.280 nan 0.000 0.476 193 A N 1.919 124.739 122.820 0.001 0.000 2.350 193 A HA 0.677 4.999 4.320 0.003 0.000 0.324 193 A C -1.185 176.349 177.584 -0.083 0.000 1.118 193 A CA -0.684 51.328 52.037 -0.042 0.000 0.783 193 A CB 0.999 19.948 19.000 -0.085 0.000 1.236 193 A HN 0.811 nan 8.150 nan 0.000 0.457 194 c N 2.484 120.896 118.600 -0.314 0.000 2.293 194 c HA 0.600 5.172 4.570 0.003 0.000 0.323 194 c C -0.023 173.841 174.090 -0.377 0.000 1.240 194 c CA -0.424 55.517 56.329 -0.646 0.000 1.497 194 c CB -0.546 41.461 42.510 -0.837 0.000 2.171 194 c HN 0.894 nan 8.230 nan 0.000 0.465 195 E N 4.980 124.988 120.200 -0.319 0.000 2.046 195 E HA 0.448 4.799 4.350 0.003 0.000 0.279 195 E C -1.065 175.405 176.600 -0.216 0.000 0.989 195 E CA -0.249 56.023 56.400 -0.214 0.000 0.798 195 E CB 0.948 30.557 29.700 -0.150 0.000 1.086 195 E HN 0.629 nan 8.360 nan 0.000 0.399 196 V N 4.876 124.670 119.914 -0.201 0.000 2.364 196 V HA 0.228 4.350 4.120 0.003 0.000 0.272 196 V C 0.268 176.282 176.094 -0.134 0.000 1.036 196 V CA -0.500 61.684 62.300 -0.192 0.000 0.880 196 V CB 1.108 32.801 31.823 -0.217 0.000 0.991 196 V HN 0.773 nan 8.190 nan 0.000 0.460 197 T N 1.625 116.111 114.554 -0.112 0.000 2.772 197 T HA 0.680 5.032 4.350 0.003 0.000 0.288 197 T C -0.818 173.870 174.700 -0.020 0.000 0.994 197 T CA -0.614 61.445 62.100 -0.067 0.000 0.951 197 T CB 1.093 69.921 68.868 -0.066 0.000 0.933 197 T HN 0.775 nan 8.240 nan 0.000 0.447 198 H N 1.819 120.812 119.070 -0.129 0.000 2.894 198 H HA 0.378 4.936 4.556 0.003 0.000 0.367 198 H C 0.914 176.202 175.328 -0.067 0.000 1.144 198 H CA -0.585 55.389 56.048 -0.124 0.000 1.180 198 H CB 2.407 32.059 29.762 -0.183 0.000 1.758 198 H HN 0.551 nan 8.280 nan 0.000 0.541 199 Q N 2.732 122.105 119.800 -0.712 0.000 2.290 199 Q HA -0.077 4.264 4.340 0.003 0.000 0.211 199 Q C 1.395 177.196 176.000 -0.333 0.000 0.991 199 Q CA 2.296 57.810 55.803 -0.481 0.000 0.893 199 Q CB -0.487 27.974 28.738 -0.461 0.000 0.913 199 Q HN 0.845 nan 8.270 nan 0.000 0.428 200 G N -0.997 107.595 108.800 -0.347 0.000 3.141 200 G HA2 0.278 4.239 3.960 0.003 0.000 0.218 200 G HA3 0.278 4.239 3.960 0.003 0.000 0.218 200 G C -0.258 174.666 174.900 0.040 0.000 1.170 200 G CA -0.270 44.835 45.100 0.007 0.000 0.769 200 G HN 0.249 nan 8.290 nan 0.000 0.546 201 L N 1.053 122.276 121.223 -0.001 0.000 2.333 201 L HA 0.264 4.606 4.340 0.003 0.000 0.280 201 L C 1.432 178.286 176.870 -0.027 0.000 1.004 201 L CA -0.664 54.175 54.840 -0.003 0.000 0.820 201 L CB 2.187 44.246 42.059 0.000 0.000 1.247 201 L HN 0.122 nan 8.230 nan 0.000 0.416 202 S N 0.024 115.710 115.700 -0.023 0.000 2.481 202 S HA -0.005 4.466 4.470 0.003 0.000 0.231 202 S C 0.616 175.198 174.600 -0.030 0.000 0.996 202 S CA 0.317 58.501 58.200 -0.026 0.000 0.942 202 S CB -0.147 63.041 63.200 -0.020 0.000 0.768 202 S HN 0.674 nan 8.310 nan 0.000 0.520 203 S N 0.425 116.105 115.700 -0.033 0.000 2.614 203 S HA 0.583 5.054 4.470 0.003 0.000 0.275 203 S C -3.451 171.121 174.600 -0.046 0.000 1.161 203 S CA -1.518 56.659 58.200 -0.038 0.000 0.969 203 S CB 1.139 64.319 63.200 -0.035 0.000 1.059 203 S HN -0.056 nan 8.310 nan 0.000 0.482 204 P HA 0.007 nan 4.420 nan 0.000 0.259 204 P C -0.338 176.919 177.300 -0.071 0.000 1.155 204 P CA 0.151 63.213 63.100 -0.063 0.000 0.759 204 P CB 0.226 31.887 31.700 -0.066 0.000 0.753 205 V N 4.429 124.294 119.914 -0.082 0.000 2.953 205 V HA 0.368 4.489 4.120 0.003 0.000 0.304 205 V C 0.657 176.682 176.094 -0.116 0.000 1.073 205 V CA 0.434 62.678 62.300 -0.094 0.000 1.064 205 V CB 1.407 33.168 31.823 -0.104 0.000 1.047 205 V HN 0.536 nan 8.190 nan 0.000 0.478 206 T N 3.674 118.160 114.554 -0.114 0.000 3.237 206 T HA 0.323 4.675 4.350 0.003 0.000 0.319 206 T C -0.837 173.791 174.700 -0.119 0.000 1.037 206 T CA -0.805 61.219 62.100 -0.128 0.000 1.048 206 T CB 1.150 69.954 68.868 -0.107 0.000 1.081 206 T HN 0.445 nan 8.240 nan 0.000 0.455 207 K N 2.239 122.555 120.400 -0.140 0.000 2.206 207 K HA 0.844 5.165 4.320 0.003 0.000 0.264 207 K C -0.502 176.048 176.600 -0.085 0.000 0.967 207 K CA -0.586 55.640 56.287 -0.103 0.000 0.844 207 K CB 1.981 34.414 32.500 -0.112 0.000 1.099 207 K HN 0.624 nan 8.250 nan 0.000 0.441 208 S N 1.511 117.189 115.700 -0.037 0.000 2.638 208 S HA 0.738 5.209 4.470 0.003 0.000 0.274 208 S C -1.344 173.292 174.600 0.060 0.000 1.157 208 S CA -0.848 57.307 58.200 -0.074 0.000 0.826 208 S CB 1.100 64.249 63.200 -0.085 0.000 1.139 208 S HN 0.492 nan 8.310 nan 0.000 0.474 209 F N -0.636 119.404 119.950 0.150 0.000 2.645 209 F HA 0.629 5.157 4.527 0.003 0.000 0.310 209 F C -1.188 174.706 175.800 0.157 0.000 1.102 209 F CA -1.139 56.939 58.000 0.129 0.000 0.952 209 F CB 0.697 39.773 39.000 0.125 0.000 1.326 209 F HN 0.492 nan 8.300 nan 0.000 0.456 210 N N 1.521 120.501 118.700 0.467 0.000 2.425 210 N HA 0.282 5.024 4.740 0.003 0.000 0.268 210 N C 0.710 176.427 175.510 0.345 0.000 0.991 210 N CA -0.829 52.423 53.050 0.337 0.000 0.931 210 N CB 1.956 40.550 38.487 0.179 0.000 1.130 210 N HN 0.803 nan 8.380 nan 0.000 0.493 211 R N 2.466 123.162 120.500 0.328 0.000 2.261 211 R HA -0.145 4.196 4.340 0.003 0.000 0.236 211 R C 1.459 177.792 176.300 0.055 0.000 1.141 211 R CA 1.777 57.975 56.100 0.164 0.000 1.001 211 R CB -0.222 30.072 30.300 -0.009 0.000 0.866 211 R HN 0.721 nan 8.270 nan 0.000 0.468 212 G N -0.357 108.483 108.800 0.066 0.000 2.395 212 G HA2 -0.147 3.814 3.960 0.003 0.000 0.214 212 G HA3 -0.147 3.814 3.960 0.003 0.000 0.214 212 G C 0.402 175.317 174.900 0.025 0.000 1.177 212 G CA 0.542 45.664 45.100 0.037 0.000 0.794 212 G HN 0.479 nan 8.290 nan 0.000 0.532 213 E N 0.000 120.226 120.200 0.043 0.000 2.725 213 E HA 0.000 4.352 4.350 0.003 0.000 0.291 213 E CA 0.000 56.416 56.400 0.026 0.000 0.976 213 E CB 0.000 29.717 29.700 0.029 0.000 0.812 213 E HN 0.000 nan 8.360 nan 0.000 0.440