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 4sgb_1_E DATA FIRST_RESID 16 DATA SEQUENCE ISGGXXXXXX XXXXXDAIYS XXSTGRcSGF NVSTYYFLTA GHcGATTXWW DATA SEQUENCE ANSAXXXXXX XXXXRTTVLG XTSGSSXXFP XXXXNNDYGI VRYTNTTPKX DATA SEQUENCE XXXDDITSAA XXXNATVGMA VTRRGSTTXX XXXXXXXXXX GTHSGSVTAL DATA SEQUENCE NATVNYGGGD VVYGMIRTNV XXXcAEPGDS GGPLYSGXXX XTRAIGLTSG DATA SEQUENCE GSXGcSGXGT TFFQPVTEAL VAYGVSVY 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 16 I HA 0.000 nan 4.170 nan 0.000 0.288 16 I C 0.000 176.097 176.117 -0.034 0.000 1.063 16 I CA 0.000 61.287 61.300 -0.021 0.000 1.566 16 I CB 0.000 37.997 38.000 -0.004 0.000 1.214 17 S N 4.029 119.691 115.700 -0.064 0.000 2.794 17 S HA 0.764 5.680 4.470 0.743 0.000 0.299 17 S C -0.089 174.433 174.600 -0.131 0.000 1.179 17 S CA -0.242 57.910 58.200 -0.079 0.000 0.838 17 S CB 1.319 64.475 63.200 -0.073 0.000 1.206 17 S HN 1.058 nan 8.310 nan 0.000 0.523 18 G N -0.193 108.510 108.800 -0.162 0.000 2.225 18 G HA2 0.498 4.904 3.960 0.743 0.000 0.245 18 G HA3 0.498 4.904 3.960 0.743 0.000 0.245 18 G C 0.789 175.574 174.900 -0.190 0.000 1.249 18 G CA 0.473 45.420 45.100 -0.255 0.000 0.919 18 G HN 1.924 nan 8.290 nan 0.000 0.486 32 A N 0.810 123.582 122.820 -0.079 0.000 2.445 32 A HA 0.630 5.396 4.320 0.743 0.000 0.242 32 A C 0.325 177.818 177.584 -0.152 0.000 1.075 32 A CA -0.047 51.894 52.037 -0.161 0.000 0.777 32 A CB -0.047 18.875 19.000 -0.131 0.000 1.013 32 A HN 0.494 nan 8.150 nan 0.000 0.493 33 I N -1.230 119.198 120.570 -0.235 0.000 2.619 33 I HA 0.711 5.327 4.170 0.743 0.000 0.292 33 I C -1.701 174.478 176.117 0.104 0.000 1.100 33 I CA -0.837 60.492 61.300 0.048 0.000 1.043 33 I CB 1.868 39.850 38.000 -0.030 0.000 1.239 33 I HN 0.582 nan 8.210 nan 0.000 0.420 34 Y N 3.476 124.070 120.300 0.491 0.000 2.485 34 Y HA 0.785 5.781 4.550 0.743 0.000 0.345 34 Y C 0.426 176.489 175.900 0.273 0.000 0.998 34 Y CA -0.510 57.806 58.100 0.360 0.000 1.059 34 Y CB 2.339 40.951 38.460 0.254 0.000 1.234 34 Y HN 0.861 nan 8.280 nan 0.000 0.461 39 T N 0.013 114.499 114.554 -0.112 0.000 3.118 39 T HA 0.542 5.337 4.350 0.743 0.000 0.260 39 T C 1.442 176.146 174.700 0.006 0.000 1.139 39 T CA 1.450 63.527 62.100 -0.038 0.000 1.085 39 T CB -0.248 68.618 68.868 -0.004 0.000 0.934 39 T HN 1.889 nan 8.240 nan 0.000 0.518 40 G N 0.799 109.604 108.800 0.008 0.000 2.341 40 G HA2 0.037 4.443 3.960 0.743 0.000 0.196 40 G HA3 0.037 4.443 3.960 0.743 0.000 0.196 40 G C -1.327 173.628 174.900 0.091 0.000 1.231 40 G CA -0.559 44.577 45.100 0.058 0.000 1.155 40 G HN 0.537 nan 8.290 nan 0.000 0.529 41 R N -0.233 120.299 120.500 0.054 0.000 2.534 41 R HA 0.701 5.487 4.340 0.743 0.000 0.301 41 R C -0.636 175.651 176.300 -0.023 0.000 0.961 41 R CA -0.049 56.016 56.100 -0.059 0.000 0.871 41 R CB 1.238 31.405 30.300 -0.221 0.000 1.170 41 R HN 0.830 nan 8.270 nan 0.000 0.446 42 c N 0.484 119.077 118.600 -0.013 0.000 3.277 42 c HA 0.678 5.693 4.570 0.743 0.000 0.367 42 c C 0.478 174.496 174.090 -0.120 0.000 1.949 42 c CA -0.343 55.960 56.329 -0.042 0.000 1.428 42 c CB 2.181 44.682 42.510 -0.015 0.000 2.409 42 c HN 0.952 nan 8.230 nan 0.000 0.460 43 S N -0.905 114.715 115.700 -0.133 0.000 4.302 43 S HA 0.744 5.660 4.470 0.743 0.000 0.218 43 S C 0.657 175.132 174.600 -0.209 0.000 1.068 43 S CA 0.416 58.522 58.200 -0.156 0.000 1.744 43 S CB 0.580 63.716 63.200 -0.107 0.000 0.931 43 S HN 1.024 nan 8.310 nan 0.000 0.734 44 G N -0.200 108.493 108.800 -0.178 0.000 2.465 44 G HA2 0.547 4.953 3.960 0.743 0.000 0.178 44 G HA3 0.547 4.953 3.960 0.743 0.000 0.178 44 G C -1.066 173.448 174.900 -0.644 0.000 1.591 44 G CA -0.100 44.808 45.100 -0.319 0.000 0.689 44 G HN 0.385 nan 8.290 nan 0.000 0.708 45 F N 0.579 120.563 119.950 0.056 0.000 2.588 45 F HA 0.522 5.489 4.527 0.734 0.000 0.310 45 F C -0.683 175.175 175.800 0.098 0.000 1.082 45 F CA -1.181 56.832 58.000 0.022 0.000 0.929 45 F CB 1.897 40.895 39.000 -0.003 0.000 1.254 45 F HN -0.085 nan 8.300 nan 0.000 0.455 46 N N 1.639 120.482 118.700 0.240 0.000 2.444 46 N HA 0.509 5.694 4.740 0.743 0.000 0.271 46 N C -1.215 174.413 175.510 0.196 0.000 1.069 46 N CA -0.099 53.126 53.050 0.291 0.000 0.965 46 N CB 1.687 40.286 38.487 0.186 0.000 1.092 46 N HN 0.496 nan 8.380 nan 0.000 0.476 47 V N -0.429 119.769 119.914 0.472 0.000 2.638 47 V HA 0.353 4.919 4.120 0.743 0.000 0.306 47 V C 0.946 177.396 176.094 0.593 0.000 1.052 47 V CA -0.844 61.729 62.300 0.455 0.000 0.885 47 V CB 1.730 33.703 31.823 0.250 0.000 0.999 47 V HN 0.548 nan 8.190 nan 0.000 0.424 48 S N 2.939 118.541 115.700 -0.163 0.000 2.693 48 S HA 0.000 4.916 4.470 0.743 0.000 0.243 48 S C 0.790 175.220 174.600 -0.283 0.000 0.973 48 S CA 1.033 59.125 58.200 -0.180 0.000 0.969 48 S CB -0.750 62.428 63.200 -0.037 0.000 0.771 48 S HN 0.977 nan 8.310 nan 0.000 0.542 49 T N 1.778 116.116 114.554 -0.361 0.000 2.771 49 T HA 0.443 5.239 4.350 0.743 0.000 0.281 49 T C -0.898 173.485 174.700 -0.527 0.000 0.982 49 T CA -0.292 61.620 62.100 -0.313 0.000 0.978 49 T CB 0.672 69.462 68.868 -0.129 0.000 0.930 49 T HN 0.119 nan 8.240 nan 0.000 0.447 50 Y N 2.074 122.301 120.300 -0.123 0.000 2.361 50 Y HA 0.621 5.621 4.550 0.751 0.000 0.332 50 Y C -0.286 175.601 175.900 -0.022 0.000 1.101 50 Y CA -0.705 57.436 58.100 0.067 0.000 1.137 50 Y CB 1.081 39.603 38.460 0.103 0.000 1.207 50 Y HN 0.595 nan 8.280 nan 0.000 0.463 51 Y N 1.344 121.930 120.300 0.478 0.000 2.677 51 Y HA 0.614 5.712 4.550 0.913 0.000 0.334 51 Y C -0.985 175.065 175.900 0.250 0.000 1.154 51 Y CA -1.956 56.234 58.100 0.150 0.000 1.070 51 Y CB 1.588 40.016 38.460 -0.053 0.000 1.294 51 Y HN 0.435 nan 8.280 nan 0.000 0.475 52 F N -0.674 119.304 119.950 0.046 0.000 2.588 52 F HA 0.864 5.853 4.527 0.770 0.000 0.310 52 F C -2.005 173.753 175.800 -0.070 0.000 1.082 52 F CA -1.404 56.592 58.000 -0.007 0.000 0.929 52 F CB 1.046 39.974 39.000 -0.120 0.000 1.254 52 F HN 0.240 nan 8.300 nan 0.000 0.455 53 L N 1.999 123.362 121.223 0.233 0.000 2.334 53 L HA 0.810 5.595 4.340 0.743 0.000 0.272 53 L C 0.054 177.013 176.870 0.148 0.000 1.020 53 L CA -0.575 54.344 54.840 0.131 0.000 0.812 53 L CB 2.075 44.268 42.059 0.224 0.000 1.264 53 L HN 1.020 nan 8.230 nan 0.000 0.439 54 T N 0.355 114.940 114.554 0.051 0.000 2.665 54 T HA 0.617 5.413 4.350 0.743 0.000 0.303 54 T C -1.262 173.421 174.700 -0.028 0.000 1.334 54 T CA -0.115 61.967 62.100 -0.029 0.000 1.011 54 T CB 1.428 70.209 68.868 -0.145 0.000 1.573 54 T HN 0.672 nan 8.240 nan 0.000 0.492 55 A N 0.185 122.924 122.820 -0.134 0.000 2.445 55 A HA 0.549 5.315 4.320 0.743 0.000 0.242 55 A C 1.571 179.029 177.584 -0.209 0.000 1.075 55 A CA 0.474 52.393 52.037 -0.197 0.000 0.777 55 A CB -0.245 18.428 19.000 -0.545 0.000 1.013 55 A HN 1.110 nan 8.150 nan 0.000 0.493 56 G N 0.379 109.122 108.800 -0.096 0.000 2.422 56 G HA2 -0.200 4.206 3.960 0.743 0.000 0.218 56 G HA3 -0.200 4.206 3.960 0.743 0.000 0.218 56 G C 1.242 176.041 174.900 -0.168 0.000 1.140 56 G CA 1.175 46.264 45.100 -0.019 0.000 0.775 56 G HN 1.035 nan 8.290 nan 0.000 0.545 57 H N -0.732 118.024 119.070 -0.524 0.000 2.491 57 H HA 0.012 5.016 4.556 0.747 0.000 0.290 57 H C 0.706 175.865 175.328 -0.283 0.000 1.050 57 H CA 0.815 56.358 56.048 -0.842 0.000 1.309 57 H CB -0.929 27.962 29.762 -1.451 0.000 1.392 57 H HN 0.178 nan 8.280 nan 0.000 0.554 58 c N 3.217 121.559 118.600 -0.430 0.000 3.247 58 c HA 0.295 5.310 4.570 0.743 0.000 0.573 58 c C 1.874 176.106 174.090 0.237 0.000 1.106 58 c CA 0.243 56.542 56.329 -0.049 0.000 1.209 58 c CB -1.799 40.654 42.510 -0.094 0.000 1.460 58 c HN 0.851 nan 8.230 nan 0.000 0.634 59 G N 1.702 110.552 108.800 0.083 0.000 2.296 59 G HA2 -0.219 4.187 3.960 0.743 0.000 0.284 59 G HA3 -0.219 4.187 3.960 0.743 0.000 0.284 59 G C 0.427 175.338 174.900 0.019 0.000 1.014 59 G CA 0.836 45.967 45.100 0.051 0.000 0.686 59 G HN 0.983 nan 8.290 nan 0.000 0.540 60 A N -1.410 121.426 122.820 0.028 0.000 2.282 60 A HA 0.872 5.638 4.320 0.743 0.000 0.319 60 A C 1.115 178.659 177.584 -0.066 0.000 1.121 60 A CA 0.888 52.867 52.037 -0.097 0.000 0.836 60 A CB 1.040 19.921 19.000 -0.198 0.000 1.146 60 A HN 1.082 nan 8.150 nan 0.000 0.494 61 T N -1.760 112.692 114.554 -0.171 0.000 3.463 61 T HA 0.246 5.041 4.350 0.743 0.000 0.203 61 T C 0.910 175.479 174.700 -0.219 0.000 0.955 61 T CA 0.999 63.030 62.100 -0.115 0.000 1.230 61 T CB -0.658 68.167 68.868 -0.071 0.000 1.392 61 T HN 0.543 nan 8.240 nan 0.000 0.361 65 W N 0.667 122.184 121.300 0.361 0.000 2.864 65 W HA 0.557 5.668 4.660 0.753 0.000 0.343 65 W C 0.519 177.236 176.519 0.330 0.000 1.109 65 W CA -0.544 56.957 57.345 0.260 0.000 1.192 65 W CB 1.904 31.445 29.460 0.135 0.000 1.426 65 W HN 0.569 nan 8.180 nan 0.000 0.529 66 A N 1.796 124.889 122.820 0.455 0.000 2.218 66 A HA 0.018 4.783 4.320 0.743 0.000 0.209 66 A C 0.421 178.214 177.584 0.348 0.000 1.168 66 A CA 0.724 52.972 52.037 0.352 0.000 0.804 66 A CB -0.517 18.617 19.000 0.223 0.000 0.834 66 A HN 0.531 nan 8.150 nan 0.000 0.482 67 N N -1.484 117.333 118.700 0.194 0.000 2.321 67 N HA 0.154 5.340 4.740 0.743 0.000 0.290 67 N C 0.412 175.472 175.510 -0.749 0.000 1.212 67 N CA 0.162 53.126 53.050 -0.143 0.000 0.767 67 N CB 0.880 39.332 38.487 -0.058 0.000 1.494 67 N HN -0.035 nan 8.380 nan 0.000 0.479 68 S N -0.405 114.692 115.700 -1.004 0.000 2.419 68 S HA 0.028 4.944 4.470 0.743 0.000 0.233 68 S C 1.212 175.488 174.600 -0.540 0.000 1.016 68 S CA 0.473 58.031 58.200 -1.071 0.000 0.974 68 S CB -0.535 62.328 63.200 -0.561 0.000 0.786 68 S HN 0.903 nan 8.310 nan 0.000 0.492 81 T N -4.326 110.131 114.554 -0.161 0.000 2.975 81 T HA 0.106 4.902 4.350 0.743 0.000 0.257 81 T C 0.661 175.466 174.700 0.175 0.000 1.003 81 T CA 0.186 62.286 62.100 0.001 0.000 0.932 81 T CB 0.754 69.601 68.868 -0.035 0.000 1.087 81 T HN -0.021 nan 8.240 nan 0.000 0.512 82 T N 2.975 117.681 114.554 0.253 0.000 2.821 82 T HA 0.602 5.397 4.350 0.743 0.000 0.307 82 T C -0.172 174.753 174.700 0.376 0.000 1.034 82 T CA -0.436 61.816 62.100 0.254 0.000 0.953 82 T CB 1.437 70.406 68.868 0.169 0.000 0.968 82 T HN 0.110 nan 8.240 nan 0.000 0.462 83 V N 5.082 125.168 119.914 0.287 0.000 2.715 83 V HA 0.221 4.787 4.120 0.743 0.000 0.299 83 V C 1.078 177.245 176.094 0.123 0.000 1.054 83 V CA 0.068 62.428 62.300 0.100 0.000 1.077 83 V CB 1.068 32.899 31.823 0.012 0.000 0.972 83 V HN 0.831 nan 8.190 nan 0.000 0.484 84 L N 2.713 123.990 121.223 0.091 0.000 2.453 84 L HA 0.596 5.382 4.340 0.743 0.000 0.190 84 L C 0.994 177.983 176.870 0.199 0.000 1.093 84 L CA 0.981 55.966 54.840 0.242 0.000 0.834 84 L CB 0.147 42.402 42.059 0.326 0.000 1.090 84 L HN 0.842 nan 8.230 nan 0.000 0.489 88 S N -0.637 115.009 115.700 -0.090 0.000 2.184 88 S HA 0.574 5.490 4.470 0.743 0.000 0.253 88 S C 0.237 174.777 174.600 -0.101 0.000 0.950 88 S CA 0.080 58.233 58.200 -0.078 0.000 1.541 88 S CB 1.020 64.187 63.200 -0.055 0.000 1.172 88 S HN 1.415 nan 8.310 nan 0.000 0.577 89 G N 0.730 109.449 108.800 -0.135 0.000 2.673 89 G HA2 0.602 5.007 3.960 0.743 0.000 0.292 89 G HA3 0.602 5.007 3.960 0.743 0.000 0.292 89 G C -1.658 173.294 174.900 0.086 0.000 1.450 89 G CA -0.176 44.922 45.100 -0.004 0.000 0.837 89 G HN 0.183 nan 8.290 nan 0.000 0.505 90 S N -0.746 115.065 115.700 0.185 0.000 2.562 90 S HA 0.794 5.710 4.470 0.743 0.000 0.274 90 S C -0.696 173.971 174.600 0.112 0.000 1.160 90 S CA -0.117 58.177 58.200 0.157 0.000 0.933 90 S CB 1.725 64.997 63.200 0.120 0.000 1.100 90 S HN 1.296 nan 8.310 nan 0.000 0.468 101 N N 0.923 119.633 118.700 0.016 0.000 2.815 101 N HA 0.358 5.544 4.740 0.743 0.000 0.315 101 N C -1.384 174.202 175.510 0.126 0.000 1.320 101 N CA 0.012 53.083 53.050 0.035 0.000 0.846 101 N CB 1.426 39.766 38.487 -0.245 0.000 1.344 101 N HN 0.064 nan 8.380 nan 0.000 0.593 102 D N 0.118 120.614 120.400 0.161 0.000 2.714 102 D HA 0.204 5.290 4.640 0.743 0.000 0.264 102 D C -1.597 174.844 176.300 0.234 0.000 1.231 102 D CA -0.172 54.005 54.000 0.295 0.000 0.802 102 D CB -0.210 40.850 40.800 0.432 0.000 1.319 102 D HN 0.492 nan 8.370 nan 0.000 0.528 103 Y N -1.059 119.360 120.300 0.200 0.000 2.571 103 Y HA 0.855 5.838 4.550 0.721 0.000 0.341 103 Y C -0.288 175.719 175.900 0.179 0.000 1.076 103 Y CA -1.281 56.917 58.100 0.164 0.000 1.029 103 Y CB 1.575 40.138 38.460 0.172 0.000 1.308 103 Y HN 0.070 nan 8.280 nan 0.000 0.461 104 G N 1.457 110.485 108.800 0.380 0.000 2.698 104 G HA2 0.599 5.005 3.960 0.743 0.000 0.293 104 G HA3 0.599 5.005 3.960 0.743 0.000 0.293 104 G C -2.525 172.382 174.900 0.012 0.000 1.437 104 G CA -0.945 44.276 45.100 0.201 0.000 0.852 104 G HN 0.999 nan 8.290 nan 0.000 0.499 105 I N 0.296 120.728 120.570 -0.230 0.000 2.686 105 I HA 0.708 5.324 4.170 0.743 0.000 0.295 105 I C -1.235 174.597 176.117 -0.474 0.000 1.114 105 I CA -1.035 59.998 61.300 -0.444 0.000 1.038 105 I CB 2.345 39.865 38.000 -0.800 0.000 1.238 105 I HN 0.349 nan 8.210 nan 0.000 0.420 106 V N 6.885 126.390 119.914 -0.683 0.000 2.531 106 V HA 0.497 5.062 4.120 0.743 0.000 0.301 106 V C -0.138 175.618 176.094 -0.563 0.000 1.034 106 V CA -0.709 61.126 62.300 -0.776 0.000 0.865 106 V CB 1.757 32.635 31.823 -1.575 0.000 0.995 106 V HN 0.669 nan 8.190 nan 0.000 0.424 107 R N 3.181 123.512 120.500 -0.282 0.000 2.234 107 R HA 0.353 5.138 4.340 0.743 0.000 0.324 107 R C -1.118 175.037 176.300 -0.241 0.000 1.054 107 R CA -0.412 55.524 56.100 -0.273 0.000 0.912 107 R CB 0.464 30.664 30.300 -0.167 0.000 1.030 107 R HN 0.682 nan 8.270 nan 0.000 0.455 108 Y N 1.903 122.101 120.300 -0.171 0.000 2.526 108 Y HA -0.064 4.933 4.550 0.746 0.000 0.330 108 Y C 1.771 177.639 175.900 -0.053 0.000 1.156 108 Y CA 0.747 58.832 58.100 -0.025 0.000 1.419 108 Y CB 1.349 39.843 38.460 0.056 0.000 1.250 108 Y HN 0.669 nan 8.280 nan 0.000 0.540 109 T N -1.869 112.784 114.554 0.164 0.000 2.975 109 T HA 0.095 4.890 4.350 0.743 0.000 0.257 109 T C 0.177 174.931 174.700 0.090 0.000 1.003 109 T CA -0.413 61.734 62.100 0.079 0.000 0.932 109 T CB -0.233 68.651 68.868 0.028 0.000 1.087 109 T HN 0.592 nan 8.240 nan 0.000 0.512 110 N N 1.961 120.747 118.700 0.143 0.000 2.420 110 N HA 0.224 5.410 4.740 0.743 0.000 0.249 110 N C 1.361 176.889 175.510 0.030 0.000 1.033 110 N CA 0.102 53.209 53.050 0.095 0.000 0.944 110 N CB 1.294 39.859 38.487 0.130 0.000 1.113 110 N HN 0.281 nan 8.380 nan 0.000 0.502 111 T N -0.789 113.768 114.554 0.005 0.000 3.023 111 T HA -0.118 4.678 4.350 0.743 0.000 0.266 111 T C 1.114 175.774 174.700 -0.066 0.000 1.093 111 T CA 0.837 62.916 62.100 -0.036 0.000 1.129 111 T CB -0.443 68.415 68.868 -0.016 0.000 0.899 111 T HN 0.498 nan 8.240 nan 0.000 0.491 112 T N 2.273 116.802 114.554 -0.042 0.000 3.579 112 T HA 0.582 5.378 4.350 0.743 0.000 0.328 112 T C -2.593 172.067 174.700 -0.065 0.000 1.481 112 T CA -1.265 60.806 62.100 -0.049 0.000 1.144 112 T CB -0.110 68.746 68.868 -0.020 0.000 1.205 112 T HN 0.293 nan 8.240 nan 0.000 0.812 113 P HA 0.677 nan 4.420 nan 0.000 0.309 113 P C -0.827 176.383 177.300 -0.150 0.000 1.438 113 P CA -0.866 62.161 63.100 -0.122 0.000 1.059 113 P CB 2.172 33.831 31.700 -0.069 0.000 1.231 120 D N 0.118 120.471 120.400 -0.078 0.000 2.350 120 D HA 0.519 5.605 4.640 0.743 0.000 0.245 120 D C -0.918 175.337 176.300 -0.075 0.000 1.036 120 D CA -0.416 53.545 54.000 -0.064 0.000 0.848 120 D CB 1.073 41.858 40.800 -0.025 0.000 1.307 120 D HN 0.136 nan 8.370 nan 0.000 0.469 121 I N 2.896 123.422 120.570 -0.074 0.000 2.378 121 I HA 0.212 4.828 4.170 0.743 0.000 0.291 121 I C 1.301 177.387 176.117 -0.052 0.000 0.992 121 I CA -0.300 60.959 61.300 -0.067 0.000 1.154 121 I CB 1.252 39.217 38.000 -0.059 0.000 1.315 121 I HN 0.652 nan 8.210 nan 0.000 0.448 122 T N 0.470 115.000 114.554 -0.039 0.000 2.954 122 T HA 0.233 5.029 4.350 0.743 0.000 0.252 122 T C 0.554 175.236 174.700 -0.030 0.000 0.983 122 T CA 0.236 62.326 62.100 -0.016 0.000 0.941 122 T CB 0.383 69.252 68.868 0.001 0.000 1.141 122 T HN 0.610 nan 8.240 nan 0.000 0.500 123 S N 0.058 115.721 115.700 -0.060 0.000 2.672 123 S HA 0.834 5.750 4.470 0.743 0.000 0.271 123 S C -1.310 173.217 174.600 -0.122 0.000 1.171 123 S CA -0.674 57.484 58.200 -0.070 0.000 0.817 123 S CB 1.255 64.432 63.200 -0.039 0.000 1.150 123 S HN 0.845 nan 8.310 nan 0.000 0.478 124 A N -0.056 122.693 122.820 -0.120 0.000 2.356 124 A HA 1.040 5.806 4.320 0.743 0.000 0.323 124 A C -0.034 177.497 177.584 -0.088 0.000 1.119 124 A CA -0.418 51.528 52.037 -0.151 0.000 0.790 124 A CB 1.125 20.020 19.000 -0.175 0.000 1.273 124 A HN 2.078 nan 8.150 nan 0.000 0.452 130 A N 0.465 123.292 122.820 0.011 0.000 2.304 130 A HA 0.745 5.511 4.320 0.743 0.000 0.271 130 A C 0.361 177.950 177.584 0.008 0.000 1.091 130 A CA 0.071 52.110 52.037 0.004 0.000 0.812 130 A CB 0.189 19.197 19.000 0.013 0.000 1.056 130 A HN 0.621 nan 8.150 nan 0.000 0.489 131 T N -1.690 112.864 114.554 0.001 0.000 2.906 131 T HA 0.563 5.358 4.350 0.743 0.000 0.295 131 T C -0.394 174.307 174.700 0.002 0.000 1.061 131 T CA -0.726 61.377 62.100 0.004 0.000 1.000 131 T CB 0.902 69.770 68.868 -0.000 0.000 1.103 131 T HN 0.582 nan 8.240 nan 0.000 0.486 132 V N 2.184 122.103 119.914 0.008 0.000 2.763 132 V HA 0.442 5.007 4.120 0.743 0.000 0.306 132 V C 1.818 177.910 176.094 -0.003 0.000 1.059 132 V CA 1.595 63.899 62.300 0.006 0.000 1.138 132 V CB 0.264 32.094 31.823 0.012 0.000 0.940 132 V HN 1.562 nan 8.190 nan 0.000 0.489 133 G N 3.818 112.613 108.800 -0.009 0.000 2.217 133 G HA2 -0.288 4.118 3.960 0.743 0.000 0.246 133 G HA3 -0.288 4.118 3.960 0.743 0.000 0.246 133 G C 0.318 175.204 174.900 -0.022 0.000 0.990 133 G CA 0.277 45.369 45.100 -0.014 0.000 0.627 133 G HN 0.681 nan 8.290 nan 0.000 0.522 134 M N 1.864 121.448 119.600 -0.027 0.000 2.238 134 M HA 0.543 5.469 4.480 0.743 0.000 0.350 134 M C 0.844 177.110 176.300 -0.057 0.000 1.321 134 M CA 0.416 55.693 55.300 -0.038 0.000 1.097 134 M CB 0.548 33.124 32.600 -0.040 0.000 1.713 134 M HN 0.728 nan 8.290 nan 0.000 0.455 135 A N 5.821 128.605 122.820 -0.059 0.000 2.409 135 A HA 0.562 5.328 4.320 0.743 0.000 0.267 135 A C -0.558 176.955 177.584 -0.118 0.000 1.127 135 A CA -0.538 51.453 52.037 -0.076 0.000 0.795 135 A CB -0.068 18.896 19.000 -0.060 0.000 1.061 135 A HN 0.884 nan 8.150 nan 0.000 0.502 136 V N 0.121 119.939 119.914 -0.160 0.000 3.078 136 V HA 0.938 5.504 4.120 0.743 0.000 0.311 136 V C -0.291 175.615 176.094 -0.313 0.000 1.138 136 V CA -0.558 61.590 62.300 -0.253 0.000 1.007 136 V CB 1.701 33.366 31.823 -0.264 0.000 1.045 136 V HN 0.757 nan 8.190 nan 0.000 0.432 137 T N 2.279 116.518 114.554 -0.526 0.000 2.900 137 T HA 0.690 5.486 4.350 0.743 0.000 0.295 137 T C -0.783 173.641 174.700 -0.460 0.000 1.044 137 T CA -0.601 61.186 62.100 -0.521 0.000 0.995 137 T CB 1.983 70.367 68.868 -0.808 0.000 1.072 137 T HN 1.020 nan 8.240 nan 0.000 0.473 138 R N 1.372 121.793 120.500 -0.132 0.000 2.750 138 R HA 0.730 5.515 4.340 0.743 0.000 0.281 138 R C -1.161 175.234 176.300 0.157 0.000 0.972 138 R CA -0.885 55.257 56.100 0.071 0.000 0.912 138 R CB 1.764 32.183 30.300 0.198 0.000 1.187 138 R HN 0.647 nan 8.270 nan 0.000 0.464 139 R N 1.691 122.301 120.500 0.183 0.000 2.628 139 R HA 0.597 5.383 4.340 0.743 0.000 0.288 139 R C -1.440 174.911 176.300 0.085 0.000 0.980 139 R CA -0.537 55.646 56.100 0.137 0.000 0.891 139 R CB 2.209 32.577 30.300 0.114 0.000 1.188 139 R HN 0.814 nan 8.270 nan 0.000 0.450 140 G N -0.071 108.775 108.800 0.076 0.000 2.692 140 G HA2 0.208 4.613 3.960 0.743 0.000 0.291 140 G HA3 0.208 4.613 3.960 0.743 0.000 0.291 140 G C 0.050 174.961 174.900 0.019 0.000 1.423 140 G CA -0.377 44.743 45.100 0.033 0.000 0.843 140 G HN 0.592 nan 8.290 nan 0.000 0.486 141 S N -0.866 114.824 115.700 -0.016 0.000 2.555 141 S HA -0.005 4.911 4.470 0.743 0.000 0.230 141 S C 1.577 176.178 174.600 0.002 0.000 0.978 141 S CA 1.756 59.945 58.200 -0.018 0.000 0.934 141 S CB 0.056 63.220 63.200 -0.060 0.000 0.766 141 S HN 0.436 nan 8.310 nan 0.000 0.533 142 T N 2.010 116.569 114.554 0.008 0.000 2.988 142 T HA 0.141 4.936 4.350 0.743 0.000 0.240 142 T C 1.162 175.884 174.700 0.036 0.000 1.014 142 T CA 1.153 63.262 62.100 0.015 0.000 1.155 142 T CB -0.180 68.688 68.868 -0.000 0.000 0.872 142 T HN 0.758 nan 8.240 nan 0.000 0.440 157 T N 1.628 116.171 114.554 -0.018 0.000 2.758 157 T HA 0.713 5.509 4.350 0.743 0.000 0.285 157 T C -0.968 173.464 174.700 -0.446 0.000 0.981 157 T CA -0.221 61.834 62.100 -0.075 0.000 0.965 157 T CB 0.788 69.631 68.868 -0.041 0.000 0.927 157 T HN 0.457 nan 8.240 nan 0.000 0.448 158 H N 0.766 119.843 119.070 0.012 0.000 2.851 158 H HA 0.560 5.561 4.556 0.742 0.000 0.372 158 H C -0.615 174.689 175.328 -0.040 0.000 1.158 158 H CA -0.636 55.410 56.048 -0.004 0.000 1.159 158 H CB 2.382 32.153 29.762 0.013 0.000 1.757 158 H HN 0.479 nan 8.280 nan 0.000 0.546 159 S N 0.038 115.756 115.700 0.031 0.000 2.607 159 S HA 0.820 5.735 4.470 0.743 0.000 0.303 159 S C 0.213 174.805 174.600 -0.013 0.000 1.086 159 S CA -0.132 58.046 58.200 -0.036 0.000 0.995 159 S CB 2.364 65.529 63.200 -0.058 0.000 1.084 159 S HN 0.920 nan 8.310 nan 0.000 0.507 160 G N 0.603 109.373 108.800 -0.051 0.000 2.450 160 G HA2 0.558 4.964 3.960 0.743 0.000 0.273 160 G HA3 0.558 4.964 3.960 0.743 0.000 0.273 160 G C -1.669 173.193 174.900 -0.063 0.000 1.221 160 G CA -0.508 44.569 45.100 -0.039 0.000 0.900 160 G HN 0.743 nan 8.290 nan 0.000 0.483 161 S N -1.621 114.048 115.700 -0.052 0.000 2.618 161 S HA 0.671 5.587 4.470 0.743 0.000 0.277 161 S C -0.763 173.807 174.600 -0.050 0.000 1.138 161 S CA -0.573 57.594 58.200 -0.055 0.000 0.844 161 S CB 1.875 65.053 63.200 -0.037 0.000 1.127 161 S HN 0.836 nan 8.310 nan 0.000 0.474 162 V N 2.544 122.429 119.914 -0.048 0.000 2.488 162 V HA 0.291 4.857 4.120 0.743 0.000 0.277 162 V C 1.404 177.493 176.094 -0.009 0.000 1.046 162 V CA 0.216 62.501 62.300 -0.026 0.000 0.986 162 V CB 0.691 32.500 31.823 -0.023 0.000 0.989 162 V HN 1.190 nan 8.190 nan 0.000 0.475 163 T N 0.890 115.444 114.554 -0.001 0.000 2.990 163 T HA 0.612 5.408 4.350 0.743 0.000 0.250 163 T C 0.351 175.066 174.700 0.025 0.000 1.041 163 T CA 0.477 62.580 62.100 0.005 0.000 1.010 163 T CB 0.532 69.396 68.868 -0.007 0.000 1.003 163 T HN 1.049 nan 8.240 nan 0.000 0.499 164 A N 0.538 123.386 122.820 0.045 0.000 2.605 164 A HA 0.706 5.471 4.320 0.743 0.000 0.294 164 A C -1.726 175.912 177.584 0.091 0.000 1.062 164 A CA -0.972 51.106 52.037 0.068 0.000 0.682 164 A CB 0.879 19.930 19.000 0.086 0.000 1.278 164 A HN 0.314 nan 8.150 nan 0.000 0.410 165 L N 1.057 122.331 121.223 0.085 0.000 2.319 165 L HA 0.578 5.364 4.340 0.743 0.000 0.267 165 L C 1.069 178.000 176.870 0.101 0.000 1.011 165 L CA -0.773 54.123 54.840 0.094 0.000 0.818 165 L CB 1.577 43.676 42.059 0.068 0.000 1.316 165 L HN 1.028 nan 8.230 nan 0.000 0.432 166 N N 0.759 119.526 118.700 0.111 0.000 2.754 166 N HA -0.173 5.013 4.740 0.743 0.000 0.248 166 N C -0.297 175.274 175.510 0.102 0.000 1.093 166 N CA 0.259 53.372 53.050 0.105 0.000 0.699 166 N CB -0.050 38.486 38.487 0.082 0.000 1.016 166 N HN 0.777 nan 8.380 nan 0.000 0.552 167 A N 0.337 123.227 122.820 0.117 0.000 2.371 167 A HA 0.468 5.234 4.320 0.743 0.000 0.257 167 A C 0.441 177.992 177.584 -0.055 0.000 1.089 167 A CA 0.342 52.420 52.037 0.069 0.000 0.794 167 A CB 0.735 19.849 19.000 0.190 0.000 1.029 167 A HN 0.281 nan 8.150 nan 0.000 0.488 168 T N 1.659 116.129 114.554 -0.140 0.000 2.795 168 T HA 0.536 5.332 4.350 0.743 0.000 0.282 168 T C -0.501 173.909 174.700 -0.484 0.000 0.980 168 T CA -0.194 61.716 62.100 -0.318 0.000 1.012 168 T CB 0.893 69.639 68.868 -0.203 0.000 0.936 168 T HN 0.486 nan 8.240 nan 0.000 0.457 169 V N 3.802 123.314 119.914 -0.670 0.000 2.577 169 V HA 0.467 5.032 4.120 0.743 0.000 0.303 169 V C -0.353 175.251 176.094 -0.816 0.000 1.042 169 V CA -1.135 60.662 62.300 -0.837 0.000 0.872 169 V CB 1.955 33.065 31.823 -1.189 0.000 0.998 169 V HN 0.777 nan 8.190 nan 0.000 0.423 170 N N 2.582 120.916 118.700 -0.610 0.000 2.457 170 N HA 0.345 5.531 4.740 0.743 0.000 0.250 170 N C 0.011 175.313 175.510 -0.348 0.000 0.982 170 N CA -0.315 52.479 53.050 -0.426 0.000 0.941 170 N CB 0.667 39.004 38.487 -0.251 0.000 1.120 170 N HN 0.634 nan 8.380 nan 0.000 0.505 171 Y N 2.359 122.585 120.300 -0.123 0.000 2.511 171 Y HA 0.232 5.226 4.550 0.740 0.000 0.279 171 Y C 1.629 177.498 175.900 -0.052 0.000 1.157 171 Y CA 0.213 58.268 58.100 -0.075 0.000 1.300 171 Y CB 0.195 38.638 38.460 -0.028 0.000 1.052 171 Y HN 0.737 nan 8.280 nan 0.000 0.529 172 G N -0.653 108.182 108.800 0.058 0.000 2.707 172 G HA2 0.094 4.500 3.960 0.743 0.000 0.686 172 G HA3 0.094 4.500 3.960 0.743 0.000 0.686 172 G C 0.459 175.383 174.900 0.040 0.000 1.315 172 G CA -0.577 44.542 45.100 0.031 0.000 0.832 172 G HN 0.865 nan 8.290 nan 0.000 0.573 173 G N -1.067 107.746 108.800 0.020 0.000 2.203 173 G HA2 0.361 4.767 3.960 0.743 0.000 0.263 173 G HA3 0.361 4.767 3.960 0.743 0.000 0.263 173 G C 1.988 176.894 174.900 0.010 0.000 1.012 173 G CA 1.129 46.242 45.100 0.021 0.000 0.749 173 G HN 3.168 nan 8.290 nan 0.000 0.512 174 G N -1.442 107.353 108.800 -0.009 0.000 2.157 174 G HA2 -0.197 4.209 3.960 0.743 0.000 0.248 174 G HA3 -0.197 4.209 3.960 0.743 0.000 0.248 174 G C -0.168 174.698 174.900 -0.058 0.000 0.979 174 G CA 0.513 45.596 45.100 -0.029 0.000 0.650 174 G HN 0.856 nan 8.290 nan 0.000 0.529 175 D N 0.711 121.087 120.400 -0.040 0.000 2.412 175 D HA 0.544 5.629 4.640 0.743 0.000 0.224 175 D C 0.083 176.303 176.300 -0.134 0.000 1.093 175 D CA -0.022 53.924 54.000 -0.090 0.000 0.850 175 D CB 1.735 42.582 40.800 0.078 0.000 1.046 175 D HN 0.179 nan 8.370 nan 0.000 0.507 176 V N 2.186 121.953 119.914 -0.244 0.000 2.604 176 V HA 0.555 5.121 4.120 0.743 0.000 0.305 176 V C 0.258 176.079 176.094 -0.454 0.000 1.043 176 V CA -0.976 61.091 62.300 -0.388 0.000 0.888 176 V CB 2.044 33.651 31.823 -0.360 0.000 0.995 176 V HN 0.345 nan 8.190 nan 0.000 0.429 177 V N 1.678 121.245 119.914 -0.578 0.000 2.864 177 V HA 0.780 5.346 4.120 0.743 0.000 0.314 177 V C -1.430 174.298 176.094 -0.611 0.000 1.073 177 V CA -0.748 61.326 62.300 -0.377 0.000 0.956 177 V CB 1.817 33.591 31.823 -0.081 0.000 1.023 177 V HN 0.684 nan 8.190 nan 0.000 0.435 178 Y N 0.791 121.053 120.300 -0.063 0.000 2.598 178 Y HA 0.767 5.760 4.550 0.739 0.000 0.340 178 Y C 1.212 177.120 175.900 0.013 0.000 1.038 178 Y CA 0.034 58.108 58.100 -0.044 0.000 1.100 178 Y CB 2.142 40.580 38.460 -0.036 0.000 1.281 178 Y HN 1.201 nan 8.280 nan 0.000 0.488 179 G N 1.205 110.122 108.800 0.195 0.000 2.198 179 G HA2 -0.234 4.171 3.960 0.743 0.000 0.260 179 G HA3 -0.234 4.171 3.960 0.743 0.000 0.260 179 G C -0.224 174.770 174.900 0.157 0.000 1.025 179 G CA -0.192 45.002 45.100 0.156 0.000 0.769 179 G HN 0.262 nan 8.290 nan 0.000 0.507 180 M N -0.335 119.353 119.600 0.147 0.000 2.241 180 M HA 0.465 5.391 4.480 0.743 0.000 0.335 180 M C 0.975 177.435 176.300 0.267 0.000 1.122 180 M CA -0.724 54.707 55.300 0.220 0.000 1.164 180 M CB 0.519 33.240 32.600 0.202 0.000 1.459 180 M HN 0.087 nan 8.290 nan 0.000 0.461 181 I N 1.798 122.562 120.570 0.323 0.000 2.342 181 I HA 0.305 4.921 4.170 0.743 0.000 0.291 181 I C 0.578 176.907 176.117 0.353 0.000 1.010 181 I CA -0.308 61.163 61.300 0.286 0.000 1.308 181 I CB 0.778 38.929 38.000 0.252 0.000 1.400 181 I HN 0.567 nan 8.210 nan 0.000 0.488 182 R N 5.124 125.763 120.500 0.232 0.000 2.312 182 R HA 0.585 5.371 4.340 0.743 0.000 0.311 182 R C -0.491 175.799 176.300 -0.016 0.000 1.004 182 R CA -0.205 55.911 56.100 0.026 0.000 0.902 182 R CB 1.231 31.579 30.300 0.080 0.000 1.073 182 R HN 0.831 nan 8.270 nan 0.000 0.457 183 T N 0.070 114.572 114.554 -0.087 0.000 2.838 183 T HA 0.247 5.042 4.350 0.743 0.000 0.292 183 T C -0.080 174.578 174.700 -0.070 0.000 1.113 183 T CA -0.981 61.105 62.100 -0.024 0.000 1.008 183 T CB 1.351 70.260 68.868 0.069 0.000 1.259 183 T HN 0.660 nan 8.240 nan 0.000 0.520 184 N N 0.025 118.705 118.700 -0.035 0.000 2.273 184 N HA 0.269 5.455 4.740 0.743 0.000 0.231 184 N C -0.014 175.492 175.510 -0.007 0.000 1.134 184 N CA -0.460 52.569 53.050 -0.034 0.000 0.856 184 N CB -0.089 38.381 38.487 -0.028 0.000 1.068 184 N HN 0.430 nan 8.380 nan 0.000 0.510 190 A N 0.746 123.514 122.820 -0.086 0.000 2.601 190 A HA 0.935 5.701 4.320 0.743 0.000 0.291 190 A C -1.342 176.199 177.584 -0.072 0.000 1.075 190 A CA -0.390 51.603 52.037 -0.074 0.000 0.671 190 A CB 1.496 20.471 19.000 -0.042 0.000 1.277 190 A HN 1.023 nan 8.150 nan 0.000 0.417 191 E N 0.060 120.225 120.200 -0.059 0.000 2.433 191 E HA 0.525 5.321 4.350 0.743 0.000 0.273 191 E C -2.840 173.739 176.600 -0.035 0.000 0.950 191 E CA -2.169 54.203 56.400 -0.046 0.000 0.796 191 E CB 2.039 31.712 29.700 -0.045 0.000 1.330 191 E HN 0.400 nan 8.360 nan 0.000 0.455 192 P HA -0.023 nan 4.420 nan 0.000 0.264 192 P C 0.469 177.758 177.300 -0.019 0.000 1.183 192 P CA 1.320 64.404 63.100 -0.027 0.000 0.763 192 P CB 0.369 32.053 31.700 -0.026 0.000 0.807 193 G N 2.799 111.589 108.800 -0.017 0.000 2.313 193 G HA2 -0.225 4.181 3.960 0.743 0.000 0.215 193 G HA3 -0.225 4.181 3.960 0.743 0.000 0.215 193 G C 0.960 175.841 174.900 -0.032 0.000 1.023 193 G CA 0.124 45.208 45.100 -0.026 0.000 0.626 193 G HN 0.463 nan 8.290 nan 0.000 0.503 194 D N 1.357 121.745 120.400 -0.021 0.000 2.312 194 D HA 0.170 5.256 4.640 0.743 0.000 0.211 194 D C 1.522 177.811 176.300 -0.017 0.000 0.964 194 D CA 0.934 54.926 54.000 -0.014 0.000 0.877 194 D CB -0.098 40.699 40.800 -0.004 0.000 0.924 194 D HN 0.379 nan 8.370 nan 0.000 0.515 195 S N -0.843 114.849 115.700 -0.013 0.000 2.573 195 S HA 0.236 5.152 4.470 0.743 0.000 0.297 195 S C 1.566 176.123 174.600 -0.071 0.000 1.280 195 S CA 0.921 59.116 58.200 -0.009 0.000 1.061 195 S CB 0.668 63.901 63.200 0.054 0.000 0.812 195 S HN 0.494 nan 8.310 nan 0.000 0.500 196 G N 2.559 111.320 108.800 -0.066 0.000 2.253 196 G HA2 -0.211 4.194 3.960 0.743 0.000 0.251 196 G HA3 -0.211 4.194 3.960 0.743 0.000 0.251 196 G C 0.474 175.345 174.900 -0.048 0.000 0.998 196 G CA 0.062 45.119 45.100 -0.072 0.000 0.621 196 G HN 1.179 nan 8.290 nan 0.000 0.524 197 G N 1.402 110.183 108.800 -0.031 0.000 2.614 197 G HA2 0.485 4.891 3.960 0.743 0.000 0.239 197 G HA3 0.485 4.891 3.960 0.743 0.000 0.239 197 G C -1.544 173.349 174.900 -0.012 0.000 1.240 197 G CA 0.123 45.196 45.100 -0.045 0.000 0.842 197 G HN 0.404 nan 8.290 nan 0.000 0.584 198 P HA 0.237 nan 4.420 nan 0.000 0.278 198 P C -0.819 176.559 177.300 0.131 0.000 1.238 198 P CA -0.485 62.457 63.100 -0.263 0.000 0.794 198 P CB 1.748 32.986 31.700 -0.769 0.000 0.955 199 L N 5.108 126.460 121.223 0.215 0.000 2.333 199 L HA 0.543 5.329 4.340 0.743 0.000 0.280 199 L C -0.957 176.051 176.870 0.229 0.000 1.004 199 L CA -0.788 54.037 54.840 -0.026 0.000 0.820 199 L CB 0.785 42.474 42.059 -0.616 0.000 1.247 199 L HN 0.411 nan 8.230 nan 0.000 0.416 200 Y N 1.469 121.777 120.300 0.014 0.000 2.644 200 Y HA 0.800 5.795 4.550 0.742 0.000 0.338 200 Y C -0.948 174.947 175.900 -0.009 0.000 1.119 200 Y CA -1.230 56.906 58.100 0.060 0.000 1.060 200 Y CB 1.726 40.279 38.460 0.156 0.000 1.294 200 Y HN 0.456 nan 8.280 nan 0.000 0.472 201 S N 1.939 117.706 115.700 0.112 0.000 2.745 201 S HA 0.630 5.545 4.470 0.743 0.000 0.283 201 S C -0.059 174.610 174.600 0.114 0.000 1.170 201 S CA 0.182 58.385 58.200 0.006 0.000 1.119 201 S CB -0.275 62.911 63.200 -0.024 0.000 1.035 201 S HN 1.916 nan 8.310 nan 0.000 0.483 208 R N 1.563 122.099 120.500 0.061 0.000 2.312 208 R HA 0.823 5.608 4.340 0.743 0.000 0.311 208 R C -0.001 176.312 176.300 0.022 0.000 1.004 208 R CA -0.331 55.774 56.100 0.008 0.000 0.902 208 R CB 1.428 31.729 30.300 0.003 0.000 1.073 208 R HN 0.377 nan 8.270 nan 0.000 0.457 209 A N 3.936 126.669 122.820 -0.145 0.000 2.362 209 A HA 0.285 5.051 4.320 0.743 0.000 0.276 209 A C 0.684 178.172 177.584 -0.161 0.000 1.153 209 A CA -0.427 51.403 52.037 -0.345 0.000 0.813 209 A CB 0.220 18.487 19.000 -1.221 0.000 1.081 209 A HN 0.698 nan 8.150 nan 0.000 0.507 210 I N 1.300 121.895 120.570 0.042 0.000 3.812 210 I HA 0.278 4.893 4.170 0.743 0.000 0.292 210 I C 1.165 177.351 176.117 0.114 0.000 1.206 210 I CA 1.199 62.523 61.300 0.041 0.000 1.370 210 I CB -0.766 37.236 38.000 0.004 0.000 1.328 210 I HN 0.710 nan 8.210 nan 0.000 0.453 211 G N 1.163 110.118 108.800 0.258 0.000 2.600 211 G HA2 0.642 5.048 3.960 0.743 0.000 0.293 211 G HA3 0.642 5.048 3.960 0.743 0.000 0.293 211 G C -1.863 173.327 174.900 0.484 0.000 1.408 211 G CA -0.501 44.802 45.100 0.338 0.000 0.782 211 G HN -0.050 nan 8.290 nan 0.000 0.482 212 L N 0.819 122.331 121.223 0.482 0.000 2.362 212 L HA 0.443 5.228 4.340 0.743 0.000 0.275 212 L C 0.231 177.338 176.870 0.395 0.000 0.998 212 L CA -0.816 54.253 54.840 0.382 0.000 0.820 212 L CB 2.274 44.506 42.059 0.288 0.000 1.270 212 L HN 0.479 nan 8.230 nan 0.000 0.415 213 T N 0.766 115.483 114.554 0.273 0.000 2.867 213 T HA -0.005 4.791 4.350 0.743 0.000 0.297 213 T C 0.838 175.508 174.700 -0.051 0.000 0.989 213 T CA 0.256 62.287 62.100 -0.114 0.000 1.159 213 T CB 1.266 70.103 68.868 -0.052 0.000 0.928 213 T HN 0.753 nan 8.240 nan 0.000 0.538 214 S N 2.179 117.824 115.700 -0.091 0.000 2.620 214 S HA 0.550 5.466 4.470 0.743 0.000 0.234 214 S C 0.838 175.483 174.600 0.075 0.000 1.064 214 S CA 0.532 58.816 58.200 0.139 0.000 0.920 214 S CB 0.095 63.449 63.200 0.257 0.000 0.826 214 S HN 0.999 nan 8.310 nan 0.000 0.557 215 G N -1.479 107.369 108.800 0.079 0.000 2.550 215 G HA2 0.574 4.980 3.960 0.743 0.000 0.293 215 G HA3 0.574 4.980 3.960 0.743 0.000 0.293 215 G C -0.596 174.415 174.900 0.185 0.000 1.402 215 G CA -0.057 45.094 45.100 0.084 0.000 0.784 215 G HN 0.945 nan 8.290 nan 0.000 0.482 216 G N -1.346 107.564 108.800 0.182 0.000 2.430 216 G HA2 0.797 5.203 3.960 0.743 0.000 0.300 216 G HA3 0.797 5.203 3.960 0.743 0.000 0.300 216 G C -0.567 174.405 174.900 0.120 0.000 1.330 216 G CA 0.845 46.041 45.100 0.161 0.000 0.813 216 G HN 1.898 nan 8.290 nan 0.000 0.487 220 c N 0.931 119.458 118.600 -0.123 0.000 2.697 220 c HA 0.441 5.457 4.570 0.743 0.000 0.267 220 c C 2.254 176.300 174.090 -0.073 0.000 1.278 220 c CA 0.696 56.920 56.329 -0.176 0.000 1.708 220 c CB -0.709 41.566 42.510 -0.391 0.000 1.860 220 c HN 0.513 nan 8.230 nan 0.000 0.589 221 S N 0.221 115.896 115.700 -0.042 0.000 2.557 221 S HA 0.354 5.270 4.470 0.743 0.000 0.223 221 S C 0.823 175.418 174.600 -0.009 0.000 0.969 221 S CA 0.245 58.437 58.200 -0.013 0.000 0.927 221 S CB 0.401 63.597 63.200 -0.007 0.000 0.806 221 S HN 0.756 nan 8.310 nan 0.000 0.489 225 T N 0.923 115.431 114.554 -0.077 0.000 2.824 225 T HA 0.719 5.515 4.350 0.743 0.000 0.282 225 T C -0.563 173.981 174.700 -0.260 0.000 0.993 225 T CA -0.236 61.757 62.100 -0.178 0.000 0.967 225 T CB 1.631 70.383 68.868 -0.194 0.000 0.960 225 T HN 0.587 nan 8.240 nan 0.000 0.441 226 T N 3.218 117.585 114.554 -0.311 0.000 2.861 226 T HA 0.627 5.423 4.350 0.743 0.000 0.287 226 T C -0.859 173.567 174.700 -0.457 0.000 1.003 226 T CA -0.527 61.390 62.100 -0.306 0.000 0.977 226 T CB 0.654 69.436 68.868 -0.142 0.000 0.996 226 T HN 0.339 nan 8.240 nan 0.000 0.448 227 F N 2.049 121.888 119.950 -0.184 0.000 2.421 227 F HA 0.709 5.681 4.527 0.741 0.000 0.337 227 F C -0.332 175.251 175.800 -0.362 0.000 1.105 227 F CA -1.019 56.932 58.000 -0.081 0.000 1.049 227 F CB 1.048 40.057 39.000 0.015 0.000 1.139 227 F HN 0.443 nan 8.300 nan 0.000 0.479 228 F N 0.667 120.788 119.950 0.285 0.000 2.551 228 F HA 0.380 5.350 4.527 0.738 0.000 0.316 228 F C -0.276 175.661 175.800 0.229 0.000 1.089 228 F CA -1.184 56.952 58.000 0.225 0.000 0.915 228 F CB 1.901 40.997 39.000 0.161 0.000 1.186 228 F HN 0.285 nan 8.300 nan 0.000 0.456 229 Q N 4.915 124.949 119.800 0.391 0.000 2.295 229 Q HA 0.372 5.158 4.340 0.743 0.000 0.259 229 Q C -2.703 173.482 176.000 0.308 0.000 0.976 229 Q CA -2.042 53.962 55.803 0.335 0.000 0.923 229 Q CB 1.153 30.102 28.738 0.351 0.000 1.185 229 Q HN 0.137 nan 8.270 nan 0.000 0.410 230 P HA -0.121 nan 4.420 nan 0.000 0.262 230 P C 0.191 177.568 177.300 0.129 0.000 1.182 230 P CA 0.103 63.301 63.100 0.165 0.000 0.761 230 P CB 0.872 32.644 31.700 0.119 0.000 0.795 231 V N 3.660 123.636 119.914 0.103 0.000 2.548 231 V HA -0.197 4.369 4.120 0.743 0.000 0.249 231 V C 2.163 178.225 176.094 -0.052 0.000 1.055 231 V CA 2.779 65.109 62.300 0.051 0.000 1.065 231 V CB -1.324 30.521 31.823 0.037 0.000 0.681 231 V HN 0.744 nan 8.190 nan 0.000 0.462 232 T N -2.445 112.079 114.554 -0.050 0.000 2.699 232 T HA -0.312 4.484 4.350 0.743 0.000 0.268 232 T C 1.787 176.420 174.700 -0.112 0.000 1.036 232 T CA 2.025 64.080 62.100 -0.076 0.000 1.147 232 T CB -0.573 68.266 68.868 -0.048 0.000 0.862 232 T HN 0.639 nan 8.240 nan 0.000 0.446 233 E N 1.144 121.279 120.200 -0.109 0.000 2.077 233 E HA -0.066 4.730 4.350 0.743 0.000 0.193 233 E C 2.487 178.822 176.600 -0.442 0.000 0.989 233 E CA 1.038 57.338 56.400 -0.167 0.000 0.800 233 E CB -0.343 29.334 29.700 -0.039 0.000 0.746 233 E HN 0.706 nan 8.360 nan 0.000 0.452 234 A N 0.728 123.190 122.820 -0.597 0.000 1.930 234 A HA -0.073 4.692 4.320 0.743 0.000 0.215 234 A C 2.148 179.466 177.584 -0.444 0.000 1.176 234 A CA 0.572 52.040 52.037 -0.948 0.000 0.632 234 A CB -0.467 18.163 19.000 -0.617 0.000 0.819 234 A HN 0.202 nan 8.150 nan 0.000 0.445 235 L N -0.388 120.699 121.223 -0.225 0.000 2.042 235 L HA -0.181 4.605 4.340 0.743 0.000 0.210 235 L C 2.501 179.290 176.870 -0.136 0.000 1.076 235 L CA 1.251 56.021 54.840 -0.118 0.000 0.749 235 L CB -0.606 41.397 42.059 -0.095 0.000 0.893 235 L HN 0.249 nan 8.230 nan 0.000 0.432 236 V N -0.100 119.709 119.914 -0.174 0.000 2.358 236 V HA -0.223 4.343 4.120 0.743 0.000 0.246 236 V C 2.707 178.690 176.094 -0.186 0.000 1.047 236 V CA 1.652 63.865 62.300 -0.145 0.000 1.035 236 V CB -0.796 30.952 31.823 -0.126 0.000 0.658 236 V HN 0.465 nan 8.190 nan 0.000 0.452 237 A N -1.128 121.493 122.820 -0.332 0.000 1.969 237 A HA -0.172 4.594 4.320 0.743 0.000 0.218 237 A C 1.904 179.250 177.584 -0.396 0.000 1.169 237 A CA 1.718 53.500 52.037 -0.424 0.000 0.635 237 A CB -0.498 18.092 19.000 -0.682 0.000 0.810 237 A HN 0.613 nan 8.150 nan 0.000 0.445 238 Y N -1.322 118.893 120.300 -0.142 0.000 2.444 238 Y HA 0.389 4.841 4.550 -0.163 0.000 0.249 238 Y C 1.661 177.464 175.900 -0.160 0.000 1.134 238 Y CA -0.456 57.550 58.100 -0.156 0.000 1.261 238 Y CB -0.202 38.125 38.460 -0.222 0.000 1.143 238 Y HN 0.391 nan 8.280 nan 0.000 0.523 239 G N 1.304 110.096 108.800 -0.012 0.000 2.272 239 G HA2 -0.147 4.259 3.960 0.743 0.000 0.280 239 G HA3 -0.147 4.259 3.960 0.743 0.000 0.280 239 G C -0.122 174.755 174.900 -0.038 0.000 1.067 239 G CA 0.337 45.419 45.100 -0.029 0.000 0.902 239 G HN 0.462 nan 8.290 nan 0.000 0.500 240 V N -3.472 116.419 119.914 -0.039 0.000 3.113 240 V HA 1.022 5.587 4.120 0.743 0.000 0.316 240 V C 0.163 176.257 176.094 0.000 0.000 1.125 240 V CA -0.268 62.013 62.300 -0.031 0.000 1.026 240 V CB 2.114 33.890 31.823 -0.079 0.000 1.080 240 V HN 1.090 nan 8.190 nan 0.000 0.444 241 S N 0.045 115.771 115.700 0.044 0.000 2.595 241 S HA 0.801 5.716 4.470 0.743 0.000 0.281 241 S C -0.340 174.332 174.600 0.121 0.000 1.117 241 S CA -0.327 57.903 58.200 0.050 0.000 0.873 241 S CB 1.464 64.691 63.200 0.046 0.000 1.108 241 S HN 1.878 nan 8.310 nan 0.000 0.477 242 V N 0.155 120.089 119.914 0.033 0.000 3.133 242 V HA 0.809 5.374 4.120 0.743 0.000 0.305 242 V C -0.623 175.533 176.094 0.103 0.000 1.084 242 V CA -0.309 61.984 62.300 -0.012 0.000 1.089 242 V CB -0.109 31.600 31.823 -0.190 0.000 1.073 242 V HN 1.078 nan 8.190 nan 0.000 0.477 243 Y N 0.000 120.338 120.300 0.063 0.000 2.660 243 Y HA 0.000 4.990 4.550 0.733 0.000 0.201 243 Y CA 0.000 58.138 58.100 0.063 0.000 1.940 243 Y CB 0.000 38.523 38.460 0.106 0.000 1.050 243 Y HN 0.000 nan 8.280 nan 0.000 0.758