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 1p9h_1_A DATA FIRST_RESID 32 DATA SEQUENCE PNLTAVQISP NADPALGLEY XXXXXXXXXX GLNASAKGIH SIAIGATAEA DATA SEQUENCE AKGAAVAVGA GSIATGVNSV AIGPLSKALG DSAVTYGAAS TAQKDGVAIG DATA SEQUENCE ARASTSDTGV AVGFNSKADA KNSVAIGHSS HVAANHGYSI AIGDRSKTDR DATA SEQUENCE ENSVSIGHES LNRQLTHLAA GTKDTDAVNV AQLKKEIEK 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 32 P HA 0.000 nan 4.420 nan 0.000 0.216 32 P C 0.000 177.303 177.300 0.004 0.000 1.155 32 P CA 0.000 63.101 63.100 0.002 0.000 0.800 32 P CB 0.000 31.702 31.700 0.003 0.000 0.726 33 N N 1.935 120.637 118.700 0.003 0.000 2.462 33 N HA 0.320 5.061 4.740 0.000 0.000 0.242 33 N C -0.731 174.785 175.510 0.009 0.000 1.010 33 N CA -0.353 52.701 53.050 0.006 0.000 0.939 33 N CB 0.339 38.826 38.487 0.000 0.000 1.127 33 N HN 0.343 nan 8.380 nan 0.000 0.509 34 L N 3.271 124.505 121.223 0.019 0.000 2.342 34 L HA 0.263 4.603 4.340 0.000 0.000 0.285 34 L C 1.134 178.033 176.870 0.047 0.000 1.095 34 L CA -0.204 54.652 54.840 0.026 0.000 0.843 34 L CB 0.492 42.566 42.059 0.025 0.000 1.201 34 L HN 0.698 nan 8.230 nan 0.000 0.445 35 T N -1.695 112.891 114.554 0.054 0.000 2.969 35 T HA 0.379 4.729 4.350 0.000 0.000 0.258 35 T C 0.476 175.259 174.700 0.139 0.000 0.962 35 T CA 0.181 62.356 62.100 0.125 0.000 0.903 35 T CB 0.682 69.585 68.868 0.058 0.000 1.177 35 T HN 0.470 nan 8.240 nan 0.000 0.511 36 A N 0.889 123.750 122.820 0.068 0.000 2.322 36 A HA 0.827 5.147 4.320 0.000 0.000 0.327 36 A C -0.859 176.751 177.584 0.045 0.000 1.134 36 A CA -0.723 51.350 52.037 0.060 0.000 0.831 36 A CB 1.726 20.746 19.000 0.033 0.000 1.288 36 A HN 0.277 nan 8.150 nan 0.000 0.472 37 V N 1.257 121.195 119.914 0.040 0.000 2.378 37 V HA 0.490 4.610 4.120 0.000 0.000 0.288 37 V C -0.293 175.816 176.094 0.025 0.000 1.016 37 V CA -0.277 62.041 62.300 0.031 0.000 0.840 37 V CB 1.152 32.992 31.823 0.030 0.000 0.994 37 V HN 0.906 nan 8.190 nan 0.000 0.431 38 Q N 5.170 124.982 119.800 0.021 0.000 2.309 38 Q HA 0.635 4.975 4.340 0.000 0.000 0.270 38 Q C -1.580 174.430 176.000 0.017 0.000 1.023 38 Q CA -0.482 55.332 55.803 0.017 0.000 0.758 38 Q CB 1.741 30.487 28.738 0.014 0.000 1.247 38 Q HN 0.781 nan 8.270 nan 0.000 0.455 39 I N 2.969 123.549 120.570 0.017 0.000 2.437 39 I HA 0.288 4.458 4.170 0.000 0.000 0.279 39 I C -0.292 175.835 176.117 0.017 0.000 1.028 39 I CA -0.459 60.852 61.300 0.019 0.000 1.142 39 I CB 1.812 39.825 38.000 0.021 0.000 1.266 39 I HN 0.494 nan 8.210 nan 0.000 0.461 40 S N 6.112 121.821 115.700 0.015 0.000 2.645 40 S HA 0.391 4.861 4.470 0.000 0.000 0.266 40 S C -2.263 172.347 174.600 0.015 0.000 1.258 40 S CA -0.973 57.234 58.200 0.011 0.000 0.990 40 S CB 0.502 63.705 63.200 0.005 0.000 0.967 40 S HN 0.358 nan 8.310 nan 0.000 0.556 41 P HA 0.048 nan 4.420 nan 0.000 0.261 41 P C 0.060 177.378 177.300 0.029 0.000 1.173 41 P CA 0.323 63.434 63.100 0.019 0.000 0.760 41 P CB 0.189 31.895 31.700 0.010 0.000 0.783 42 N N 1.461 120.195 118.700 0.058 0.000 2.194 42 N HA 0.313 5.053 4.740 0.000 0.000 0.231 42 N C -0.659 174.970 175.510 0.197 0.000 1.247 42 N CA -0.313 52.801 53.050 0.107 0.000 0.884 42 N CB 0.744 39.293 38.487 0.103 0.000 1.146 42 N HN 0.288 nan 8.380 nan 0.000 0.516 43 A N -0.250 122.655 122.820 0.142 0.000 2.594 43 A HA 0.460 4.780 4.320 0.000 0.000 0.295 43 A C -1.990 175.662 177.584 0.114 0.000 1.071 43 A CA -0.681 51.459 52.037 0.171 0.000 0.685 43 A CB 1.659 20.720 19.000 0.102 0.000 1.285 43 A HN 0.092 nan 8.150 nan 0.000 0.405 44 D N 2.633 123.112 120.400 0.133 0.000 2.373 44 D HA 0.344 4.984 4.640 0.000 0.000 0.227 44 D C -1.559 174.777 176.300 0.060 0.000 1.091 44 D CA -1.660 52.389 54.000 0.081 0.000 0.840 44 D CB 1.611 42.465 40.800 0.090 0.000 1.060 44 D HN 0.215 nan 8.370 nan 0.000 0.502 45 P HA -0.107 nan 4.420 nan 0.000 0.226 45 P C 0.790 178.104 177.300 0.023 0.000 1.146 45 P CA 0.490 63.607 63.100 0.027 0.000 0.773 45 P CB 0.304 32.016 31.700 0.020 0.000 0.772 46 A N -1.111 121.725 122.820 0.026 0.000 2.218 46 A HA 0.169 4.490 4.320 0.000 0.000 0.209 46 A C 2.021 179.619 177.584 0.024 0.000 1.168 46 A CA 0.442 52.492 52.037 0.022 0.000 0.804 46 A CB -0.666 18.346 19.000 0.020 0.000 0.834 46 A HN 0.190 nan 8.150 nan 0.000 0.482 47 L N -2.880 118.363 121.223 0.033 0.000 2.766 47 L HA 0.304 4.644 4.340 0.000 0.000 0.241 47 L C 1.624 178.504 176.870 0.017 0.000 1.080 47 L CA 0.533 55.392 54.840 0.031 0.000 0.909 47 L CB 0.095 42.188 42.059 0.057 0.000 1.277 47 L HN 0.438 nan 8.230 nan 0.000 0.510 48 G N 1.682 110.494 108.800 0.019 0.000 2.153 48 G HA2 -0.276 3.685 3.960 0.000 0.000 0.252 48 G HA3 -0.276 3.685 3.960 0.000 0.000 0.252 48 G C 0.073 174.960 174.900 -0.021 0.000 0.994 48 G CA 0.117 45.219 45.100 0.003 0.000 0.698 48 G HN 0.199 nan 8.290 nan 0.000 0.521 49 L N 1.082 122.287 121.223 -0.030 0.000 2.272 49 L HA 0.497 4.837 4.340 0.000 0.000 0.289 49 L C 0.679 177.448 176.870 -0.168 0.000 1.032 49 L CA -0.851 53.904 54.840 -0.141 0.000 0.810 49 L CB 1.281 43.204 42.059 -0.226 0.000 1.205 49 L HN 0.474 nan 8.230 nan 0.000 0.422 50 E N 2.967 123.057 120.200 -0.184 0.000 2.216 50 E HA 0.396 4.747 4.350 0.000 0.000 0.279 50 E C -1.406 175.072 176.600 -0.204 0.000 0.997 50 E CA -0.635 55.717 56.400 -0.080 0.000 0.817 50 E CB 1.328 31.013 29.700 -0.025 0.000 1.096 50 E HN 0.334 nan 8.360 nan 0.000 0.393 63 L N 0.417 121.635 121.223 -0.009 0.000 2.700 63 L HA 0.282 4.622 4.340 0.000 0.000 0.234 63 L C 0.886 177.753 176.870 -0.005 0.000 1.156 63 L CA -0.278 54.558 54.840 -0.007 0.000 0.946 63 L CB -0.155 41.900 42.059 -0.007 0.000 1.216 63 L HN 0.175 nan 8.230 nan 0.000 0.493 64 N N 1.082 119.778 118.700 -0.006 0.000 2.407 64 N HA 0.211 4.951 4.740 0.000 0.000 0.250 64 N C 0.298 175.808 175.510 -0.001 0.000 1.236 64 N CA -0.191 52.857 53.050 -0.003 0.000 0.879 64 N CB 0.964 39.449 38.487 -0.005 0.000 1.088 64 N HN 0.198 nan 8.380 nan 0.000 0.450 65 A N 1.506 124.327 122.820 0.002 0.000 2.304 65 A HA 0.391 4.712 4.320 0.000 0.000 0.271 65 A C -0.023 177.563 177.584 0.004 0.000 1.091 65 A CA -0.260 51.780 52.037 0.004 0.000 0.812 65 A CB 0.980 19.985 19.000 0.008 0.000 1.056 65 A HN 0.482 nan 8.150 nan 0.000 0.489 66 S N -0.124 115.579 115.700 0.005 0.000 2.789 66 S HA 0.556 5.026 4.470 0.000 0.000 0.286 66 S C -0.622 173.981 174.600 0.006 0.000 1.153 66 S CA 0.122 58.324 58.200 0.004 0.000 1.084 66 S CB 0.554 63.755 63.200 0.001 0.000 1.036 66 S HN 1.668 nan 8.310 nan 0.000 0.484 67 A N 5.096 127.920 122.820 0.007 0.000 2.582 67 A HA 0.473 4.793 4.320 0.000 0.000 0.336 67 A C 0.781 178.367 177.584 0.004 0.000 1.445 67 A CA -0.554 51.489 52.037 0.010 0.000 0.997 67 A CB 0.143 19.152 19.000 0.016 0.000 1.148 67 A HN 0.880 nan 8.150 nan 0.000 0.514 68 K N 1.803 122.204 120.400 0.001 0.000 2.361 68 K HA 0.076 4.396 4.320 0.000 0.000 0.196 68 K C 1.041 177.634 176.600 -0.011 0.000 1.039 68 K CA 0.639 56.923 56.287 -0.005 0.000 1.001 68 K CB 0.513 33.010 32.500 -0.004 0.000 0.795 68 K HN 0.665 nan 8.250 nan 0.000 0.495 69 G N 1.767 110.563 108.800 -0.007 0.000 2.412 69 G HA2 0.409 4.369 3.960 0.000 0.000 0.318 69 G HA3 0.409 4.369 3.960 0.000 0.000 0.318 69 G C 0.004 174.884 174.900 -0.034 0.000 1.146 69 G CA -0.863 44.226 45.100 -0.017 0.000 0.882 69 G HN 0.218 nan 8.290 nan 0.000 0.501 70 I N -1.095 119.424 120.570 -0.086 0.000 2.683 70 I HA 0.217 4.387 4.170 0.000 0.000 0.286 70 I C 0.628 176.661 176.117 -0.141 0.000 1.175 70 I CA 0.039 61.218 61.300 -0.201 0.000 1.429 70 I CB -0.178 37.613 38.000 -0.348 0.000 1.371 70 I HN 0.975 nan 8.210 nan 0.000 0.569 71 H N 1.235 120.308 119.070 0.005 0.000 3.395 71 H HA -0.183 4.374 4.556 0.000 0.000 0.222 71 H C 0.634 175.966 175.328 0.006 0.000 1.099 71 H CA 0.487 56.538 56.048 0.005 0.000 1.182 71 H CB -1.460 28.305 29.762 0.005 0.000 1.188 71 H HN 0.948 nan 8.280 nan 0.000 0.317 72 S N 0.593 116.352 115.700 0.098 0.000 2.624 72 S HA 0.611 5.081 4.470 0.000 0.000 0.263 72 S C 0.246 174.877 174.600 0.052 0.000 1.287 72 S CA -0.592 57.645 58.200 0.062 0.000 0.990 72 S CB 1.866 65.087 63.200 0.035 0.000 0.950 72 S HN 0.320 nan 8.310 nan 0.000 0.561 73 I N 0.744 121.338 120.570 0.040 0.000 2.512 73 I HA 0.580 4.750 4.170 0.000 0.000 0.287 73 I C -0.566 175.567 176.117 0.028 0.000 1.069 73 I CA -0.749 60.572 61.300 0.034 0.000 1.056 73 I CB 1.920 39.940 38.000 0.033 0.000 1.229 73 I HN 0.874 nan 8.210 nan 0.000 0.429 74 A N 8.014 130.848 122.820 0.023 0.000 2.357 74 A HA 0.871 5.191 4.320 0.000 0.000 0.295 74 A C -0.943 176.652 177.584 0.018 0.000 1.121 74 A CA -0.326 51.722 52.037 0.019 0.000 0.742 74 A CB 0.839 19.848 19.000 0.015 0.000 1.181 74 A HN 0.653 nan 8.150 nan 0.000 0.454 75 I N 2.118 122.699 120.570 0.018 0.000 2.499 75 I HA 0.721 4.891 4.170 0.000 0.000 0.288 75 I C 0.436 176.561 176.117 0.014 0.000 1.048 75 I CA -0.192 61.118 61.300 0.017 0.000 1.062 75 I CB 2.185 40.198 38.000 0.021 0.000 1.238 75 I HN 1.137 nan 8.210 nan 0.000 0.426 76 G N 3.931 112.738 108.800 0.012 0.000 2.459 76 G HA2 0.262 4.223 3.960 0.000 0.000 0.685 76 G HA3 0.262 4.223 3.960 0.000 0.000 0.685 76 G C -0.666 174.237 174.900 0.006 0.000 1.303 76 G CA -0.529 44.576 45.100 0.009 0.000 0.907 76 G HN 0.958 nan 8.290 nan 0.000 0.632 77 A N 0.617 123.440 122.820 0.004 0.000 2.566 77 A HA 0.584 4.904 4.320 0.000 0.000 0.245 77 A C 1.683 179.266 177.584 -0.001 0.000 1.056 77 A CA 1.853 53.891 52.037 0.001 0.000 0.757 77 A CB -0.702 18.297 19.000 0.000 0.000 0.979 77 A HN 2.470 nan 8.150 nan 0.000 0.508 78 T N -0.079 114.474 114.554 -0.001 0.000 4.093 78 T HA -0.190 4.160 4.350 0.000 0.000 0.334 78 T C 0.517 175.216 174.700 -0.001 0.000 0.773 78 T CA 1.124 63.223 62.100 -0.002 0.000 1.900 78 T CB -2.354 66.512 68.868 -0.004 0.000 1.911 78 T HN 2.014 nan 8.240 nan 0.000 0.844 79 A N 0.585 123.406 122.820 0.001 0.000 2.354 79 A HA 0.658 4.979 4.320 0.000 0.000 0.269 79 A C 0.340 177.926 177.584 0.004 0.000 1.109 79 A CA -0.387 51.652 52.037 0.003 0.000 0.800 79 A CB 0.637 19.640 19.000 0.006 0.000 1.045 79 A HN 0.547 nan 8.150 nan 0.000 0.489 80 E N 1.029 121.231 120.200 0.004 0.000 2.278 80 E HA 0.560 4.911 4.350 0.000 0.000 0.272 80 E C -1.169 175.436 176.600 0.007 0.000 0.890 80 E CA -0.677 55.726 56.400 0.005 0.000 0.770 80 E CB 1.731 31.432 29.700 0.002 0.000 1.212 80 E HN 0.812 nan 8.360 nan 0.000 0.415 81 A N 3.408 126.233 122.820 0.010 0.000 2.316 81 A HA 0.635 4.956 4.320 0.000 0.000 0.324 81 A C 0.488 178.078 177.584 0.009 0.000 1.375 81 A CA 0.118 52.163 52.037 0.013 0.000 0.882 81 A CB 0.970 19.981 19.000 0.019 0.000 1.152 81 A HN 0.706 nan 8.150 nan 0.000 0.512 82 A N 2.895 125.719 122.820 0.007 0.000 1.970 82 A HA 0.179 4.499 4.320 0.000 0.000 0.216 82 A C 1.162 178.746 177.584 0.001 0.000 1.170 82 A CA 1.117 53.155 52.037 0.003 0.000 0.645 82 A CB 0.067 19.067 19.000 0.001 0.000 0.816 82 A HN 0.681 nan 8.150 nan 0.000 0.447 83 K N -1.924 118.479 120.400 0.005 0.000 2.261 83 K HA 0.494 4.814 4.320 0.000 0.000 0.242 83 K C 0.172 176.777 176.600 0.007 0.000 1.083 83 K CA -0.624 55.664 56.287 0.003 0.000 0.880 83 K CB 0.825 33.327 32.500 0.004 0.000 1.353 83 K HN 0.153 nan 8.250 nan 0.000 0.486 84 G N 0.245 109.048 108.800 0.004 0.000 2.109 84 G HA2 0.183 4.144 3.960 0.000 0.000 0.249 84 G HA3 0.183 4.144 3.960 0.000 0.000 0.249 84 G C 0.782 175.706 174.900 0.040 0.000 1.126 84 G CA 0.845 45.953 45.100 0.013 0.000 0.923 84 G HN 0.828 nan 8.290 nan 0.000 0.439 85 A N 0.853 123.715 122.820 0.070 0.000 3.100 85 A HA 0.010 4.330 4.320 0.000 0.000 0.268 85 A C 1.621 179.237 177.584 0.054 0.000 1.227 85 A CA 1.637 53.727 52.037 0.088 0.000 0.967 85 A CB -1.757 17.298 19.000 0.093 0.000 1.066 85 A HN 2.629 nan 8.150 nan 0.000 0.787 86 A N -0.940 121.904 122.820 0.040 0.000 2.406 86 A HA 0.536 4.857 4.320 0.000 0.000 0.243 86 A C 0.316 177.919 177.584 0.033 0.000 1.082 86 A CA 0.765 52.821 52.037 0.031 0.000 0.786 86 A CB 0.461 19.475 19.000 0.023 0.000 1.029 86 A HN 1.433 nan 8.150 nan 0.000 0.495 87 V N 0.672 120.605 119.914 0.031 0.000 2.577 87 V HA 0.658 4.778 4.120 0.000 0.000 0.303 87 V C 0.069 176.183 176.094 0.033 0.000 1.042 87 V CA 0.028 62.348 62.300 0.033 0.000 0.872 87 V CB 1.405 33.249 31.823 0.036 0.000 0.998 87 V HN 1.327 nan 8.190 nan 0.000 0.423 88 A N 4.653 127.491 122.820 0.030 0.000 2.357 88 A HA 0.871 5.191 4.320 0.000 0.000 0.295 88 A C -1.176 176.423 177.584 0.025 0.000 1.121 88 A CA -0.496 51.556 52.037 0.026 0.000 0.742 88 A CB 1.639 20.649 19.000 0.017 0.000 1.181 88 A HN 0.698 nan 8.150 nan 0.000 0.454 89 V N 1.760 121.691 119.914 0.027 0.000 2.482 89 V HA 0.892 5.012 4.120 0.000 0.000 0.295 89 V C 0.384 176.482 176.094 0.007 0.000 1.026 89 V CA 0.448 62.761 62.300 0.023 0.000 0.856 89 V CB 1.156 33.001 31.823 0.037 0.000 1.001 89 V HN 2.021 nan 8.190 nan 0.000 0.424 90 G N 3.540 112.340 108.800 0.001 0.000 2.379 90 G HA2 0.519 4.479 3.960 0.000 0.000 0.609 90 G HA3 0.519 4.479 3.960 0.000 0.000 0.609 90 G C -0.470 174.425 174.900 -0.009 0.000 1.484 90 G CA -0.315 44.778 45.100 -0.012 0.000 0.921 90 G HN 1.356 nan 8.290 nan 0.000 0.658 91 A N 0.240 123.054 122.820 -0.011 0.000 2.524 91 A HA 0.634 4.954 4.320 0.000 0.000 0.250 91 A C 1.929 179.507 177.584 -0.011 0.000 1.078 91 A CA 1.940 53.972 52.037 -0.008 0.000 0.761 91 A CB -0.100 18.895 19.000 -0.008 0.000 1.012 91 A HN 2.920 nan 8.150 nan 0.000 0.500 92 G N 2.115 110.910 108.800 -0.008 0.000 2.166 92 G HA2 -0.224 3.736 3.960 0.000 0.000 0.260 92 G HA3 -0.224 3.736 3.960 0.000 0.000 0.260 92 G C 0.579 175.473 174.900 -0.010 0.000 0.986 92 G CA 0.945 46.039 45.100 -0.009 0.000 0.683 92 G HN 2.156 nan 8.290 nan 0.000 0.527 93 S N -0.592 115.103 115.700 -0.009 0.000 2.572 93 S HA 0.679 5.149 4.470 0.000 0.000 0.279 93 S C 0.099 174.698 174.600 -0.002 0.000 1.341 93 S CA -0.202 57.993 58.200 -0.007 0.000 1.043 93 S CB 1.718 64.915 63.200 -0.004 0.000 0.887 93 S HN 0.722 nan 8.310 nan 0.000 0.516 94 I N 1.160 121.729 120.570 -0.001 0.000 2.512 94 I HA 0.527 4.697 4.170 0.000 0.000 0.287 94 I C -0.502 175.618 176.117 0.005 0.000 1.069 94 I CA -0.849 60.451 61.300 0.001 0.000 1.056 94 I CB 2.037 40.035 38.000 -0.003 0.000 1.229 94 I HN 0.847 nan 8.210 nan 0.000 0.429 95 A N 3.380 126.205 122.820 0.008 0.000 2.431 95 A HA 0.520 4.840 4.320 0.000 0.000 0.318 95 A C 0.688 178.277 177.584 0.009 0.000 1.330 95 A CA -0.347 51.697 52.037 0.012 0.000 0.804 95 A CB 0.331 19.341 19.000 0.018 0.000 1.135 95 A HN 0.833 nan 8.150 nan 0.000 0.483 96 T N -0.027 114.530 114.554 0.006 0.000 3.035 96 T HA 0.234 4.584 4.350 0.000 0.000 0.259 96 T C 1.044 175.747 174.700 0.005 0.000 1.078 96 T CA 0.755 62.857 62.100 0.004 0.000 1.132 96 T CB -0.108 68.761 68.868 0.001 0.000 0.900 96 T HN 0.831 nan 8.240 nan 0.000 0.480 97 G N 1.342 110.146 108.800 0.007 0.000 2.507 97 G HA2 0.500 4.460 3.960 0.000 0.000 0.271 97 G HA3 0.500 4.460 3.960 0.000 0.000 0.271 97 G C -0.421 174.485 174.900 0.011 0.000 1.189 97 G CA -0.647 44.457 45.100 0.008 0.000 0.859 97 G HN 0.316 nan 8.290 nan 0.000 0.542 98 V N 2.619 122.539 119.914 0.010 0.000 2.599 98 V HA -0.015 4.105 4.120 0.000 0.000 0.300 98 V C 0.848 176.953 176.094 0.017 0.000 1.034 98 V CA 0.162 62.470 62.300 0.014 0.000 1.115 98 V CB 0.683 32.513 31.823 0.012 0.000 0.934 98 V HN 0.956 nan 8.190 nan 0.000 0.485 99 N N 1.373 120.086 118.700 0.023 0.000 2.713 99 N HA -0.169 4.572 4.740 0.000 0.000 0.251 99 N C 0.497 176.020 175.510 0.021 0.000 1.117 99 N CA 1.287 54.352 53.050 0.024 0.000 0.770 99 N CB -1.010 37.490 38.487 0.021 0.000 1.137 99 N HN 0.968 nan 8.380 nan 0.000 0.566 100 S N -1.082 114.630 115.700 0.020 0.000 2.617 100 S HA 0.645 5.115 4.470 0.000 0.000 0.269 100 S C 0.314 174.929 174.600 0.025 0.000 1.292 100 S CA -0.551 57.661 58.200 0.020 0.000 1.010 100 S CB 2.672 65.882 63.200 0.017 0.000 0.944 100 S HN 0.035 nan 8.310 nan 0.000 0.536 101 V N 0.970 120.901 119.914 0.029 0.000 2.525 101 V HA 0.775 4.895 4.120 0.000 0.000 0.299 101 V C -0.248 175.876 176.094 0.051 0.000 1.034 101 V CA -0.527 61.797 62.300 0.039 0.000 0.863 101 V CB 1.208 33.055 31.823 0.039 0.000 0.999 101 V HN 1.254 nan 8.190 nan 0.000 0.423 102 A N 6.465 129.316 122.820 0.052 0.000 2.357 102 A HA 0.915 5.235 4.320 0.000 0.000 0.295 102 A C -1.036 176.582 177.584 0.057 0.000 1.121 102 A CA -0.349 51.719 52.037 0.052 0.000 0.742 102 A CB 0.874 19.889 19.000 0.026 0.000 1.181 102 A HN 0.747 nan 8.150 nan 0.000 0.454 103 I N 2.008 122.624 120.570 0.078 0.000 2.466 103 I HA 0.738 4.908 4.170 0.000 0.000 0.289 103 I C 0.390 176.453 176.117 -0.091 0.000 1.026 103 I CA -0.257 61.068 61.300 0.041 0.000 1.078 103 I CB 2.282 40.380 38.000 0.162 0.000 1.249 103 I HN 1.086 nan 8.210 nan 0.000 0.429 104 G N 6.587 115.329 108.800 -0.098 0.000 2.402 104 G HA2 0.016 3.976 3.960 0.000 0.000 0.666 104 G HA3 0.016 3.976 3.960 0.000 0.000 0.666 104 G C -3.358 171.498 174.900 -0.073 0.000 1.402 104 G CA -1.067 43.952 45.100 -0.134 0.000 0.920 104 G HN 0.334 nan 8.290 nan 0.000 0.651 105 P HA 0.318 nan 4.420 nan 0.000 0.267 105 P C 1.196 178.473 177.300 -0.039 0.000 1.209 105 P CA 0.532 63.608 63.100 -0.040 0.000 0.763 105 P CB 0.625 32.306 31.700 -0.033 0.000 0.816 106 L N -0.130 121.076 121.223 -0.029 0.000 4.429 106 L HA -0.243 4.097 4.340 0.000 0.000 0.422 106 L C 0.747 177.598 176.870 -0.032 0.000 1.149 106 L CA 0.657 55.481 54.840 -0.028 0.000 0.972 106 L CB -2.450 39.592 42.059 -0.029 0.000 2.059 106 L HN 0.524 nan 8.230 nan 0.000 0.870 107 S N 1.022 116.702 115.700 -0.033 0.000 2.580 107 S HA 0.590 5.060 4.470 0.000 0.000 0.274 107 S C -0.043 174.548 174.600 -0.016 0.000 1.329 107 S CA -0.353 57.829 58.200 -0.030 0.000 1.036 107 S CB 1.907 65.088 63.200 -0.031 0.000 0.919 107 S HN 0.372 nan 8.310 nan 0.000 0.515 108 K N 0.128 120.520 120.400 -0.012 0.000 2.581 108 K HA 0.656 4.976 4.320 0.000 0.000 0.249 108 K C -1.369 175.230 176.600 -0.001 0.000 0.966 108 K CA -0.947 55.336 56.287 -0.006 0.000 0.811 108 K CB 1.763 34.256 32.500 -0.012 0.000 1.223 108 K HN 0.618 nan 8.250 nan 0.000 0.438 109 A N 4.885 127.709 122.820 0.006 0.000 2.366 109 A HA 0.366 4.686 4.320 0.000 0.000 0.322 109 A C 0.346 177.932 177.584 0.004 0.000 1.397 109 A CA -0.878 51.164 52.037 0.009 0.000 0.984 109 A CB -0.190 18.820 19.000 0.017 0.000 1.149 109 A HN 0.872 nan 8.150 nan 0.000 0.540 110 L N 2.475 123.698 121.223 0.000 0.000 2.611 110 L HA 0.311 4.651 4.340 0.000 0.000 0.229 110 L C 1.098 177.967 176.870 -0.001 0.000 1.137 110 L CA 0.372 55.211 54.840 -0.002 0.000 0.901 110 L CB -0.164 41.891 42.059 -0.006 0.000 1.098 110 L HN 0.748 nan 8.230 nan 0.000 0.456 111 G N -1.721 107.080 108.800 0.002 0.000 2.684 111 G HA2 0.312 4.273 3.960 0.000 0.000 0.290 111 G HA3 0.312 4.273 3.960 0.000 0.000 0.290 111 G C -1.580 173.323 174.900 0.005 0.000 1.425 111 G CA -0.648 44.453 45.100 0.002 0.000 0.822 111 G HN -0.187 nan 8.290 nan 0.000 0.482 112 D N 0.319 120.722 120.400 0.006 0.000 2.472 112 D HA 0.291 4.931 4.640 0.000 0.000 0.237 112 D C 1.145 177.451 176.300 0.009 0.000 1.141 112 D CA 1.250 55.255 54.000 0.008 0.000 0.875 112 D CB 1.067 41.872 40.800 0.008 0.000 1.192 112 D HN 0.469 nan 8.370 nan 0.000 0.450 113 S N -1.030 114.677 115.700 0.011 0.000 3.011 113 S HA -0.255 4.216 4.470 0.000 0.000 0.278 113 S C 0.582 175.189 174.600 0.012 0.000 1.300 113 S CA 0.993 59.200 58.200 0.012 0.000 1.248 113 S CB -1.373 61.833 63.200 0.011 0.000 1.517 113 S HN 0.841 nan 8.310 nan 0.000 0.685 114 A N 1.009 123.836 122.820 0.012 0.000 2.445 114 A HA 0.531 4.851 4.320 0.000 0.000 0.242 114 A C 0.517 178.112 177.584 0.018 0.000 1.075 114 A CA 0.389 52.434 52.037 0.013 0.000 0.777 114 A CB 0.315 19.321 19.000 0.010 0.000 1.013 114 A HN 1.425 nan 8.150 nan 0.000 0.493 115 V N 0.099 120.026 119.914 0.022 0.000 2.656 115 V HA 0.910 5.030 4.120 0.000 0.000 0.307 115 V C -0.423 175.699 176.094 0.047 0.000 1.051 115 V CA -0.250 62.069 62.300 0.033 0.000 0.893 115 V CB 1.495 33.332 31.823 0.023 0.000 0.999 115 V HN 0.934 nan 8.190 nan 0.000 0.426 116 T N 4.282 118.878 114.554 0.071 0.000 2.912 116 T HA 0.624 4.974 4.350 0.000 0.000 0.299 116 T C -1.481 173.320 174.700 0.169 0.000 1.052 116 T CA -0.311 61.841 62.100 0.086 0.000 0.996 116 T CB 1.694 70.588 68.868 0.043 0.000 1.070 116 T HN 0.930 nan 8.240 nan 0.000 0.465 117 Y N 1.058 121.356 120.300 -0.002 0.000 2.315 117 Y HA 0.566 5.116 4.550 0.000 0.000 0.324 117 Y C 0.008 175.910 175.900 0.003 0.000 1.062 117 Y CA 0.241 58.343 58.100 0.003 0.000 1.159 117 Y CB 1.072 39.538 38.460 0.009 0.000 1.145 117 Y HN 1.274 nan 8.280 nan 0.000 0.442 118 G N 2.648 111.274 108.800 -0.290 0.000 2.335 118 G HA2 0.381 4.341 3.960 0.000 0.000 0.592 118 G HA3 0.381 4.341 3.960 0.000 0.000 0.592 118 G C -1.350 173.466 174.900 -0.141 0.000 1.442 118 G CA -0.609 44.356 45.100 -0.226 0.000 0.976 118 G HN 1.087 nan 8.290 nan 0.000 0.652 119 A N 0.488 123.241 122.820 -0.111 0.000 2.548 119 A HA 0.667 4.987 4.320 0.000 0.000 0.247 119 A C 1.724 179.258 177.584 -0.083 0.000 1.067 119 A CA 1.968 53.958 52.037 -0.078 0.000 0.757 119 A CB -0.308 18.666 19.000 -0.043 0.000 0.996 119 A HN 2.791 nan 8.150 nan 0.000 0.504 120 A N 2.235 125.012 122.820 -0.071 0.000 2.826 120 A HA -0.086 4.234 4.320 0.000 0.000 0.274 120 A C 0.854 178.386 177.584 -0.086 0.000 1.443 120 A CA 1.043 53.036 52.037 -0.074 0.000 0.833 120 A CB -2.607 16.344 19.000 -0.081 0.000 1.023 120 A HN 2.361 nan 8.150 nan 0.000 0.600 121 S N -0.636 115.020 115.700 -0.074 0.000 2.584 121 S HA 0.724 5.194 4.470 0.000 0.000 0.273 121 S C 0.039 174.615 174.600 -0.039 0.000 1.311 121 S CA 0.278 58.441 58.200 -0.061 0.000 1.034 121 S CB 1.620 64.799 63.200 -0.035 0.000 0.939 121 S HN 0.952 nan 8.310 nan 0.000 0.513 122 T N 1.299 115.832 114.554 -0.035 0.000 2.916 122 T HA 0.760 5.110 4.350 0.000 0.000 0.298 122 T C -0.874 173.817 174.700 -0.015 0.000 1.031 122 T CA -0.560 61.525 62.100 -0.025 0.000 0.993 122 T CB 1.615 70.463 68.868 -0.033 0.000 1.045 122 T HN 1.131 nan 8.240 nan 0.000 0.454 123 A N 2.829 125.645 122.820 -0.007 0.000 2.427 123 A HA 0.697 5.017 4.320 0.000 0.000 0.298 123 A C -0.488 177.094 177.584 -0.003 0.000 1.036 123 A CA -0.829 51.206 52.037 -0.002 0.000 0.701 123 A CB 1.341 20.345 19.000 0.007 0.000 1.250 123 A HN 0.740 nan 8.150 nan 0.000 0.412 124 Q N 0.859 120.655 119.800 -0.006 0.000 2.308 124 Q HA 0.282 4.622 4.340 0.000 0.000 0.207 124 Q C 0.161 176.159 176.000 -0.003 0.000 1.035 124 Q CA -0.642 55.157 55.803 -0.007 0.000 1.008 124 Q CB 0.628 29.359 28.738 -0.012 0.000 1.168 124 Q HN 0.712 nan 8.270 nan 0.000 0.565 125 K N 1.074 121.472 120.400 -0.003 0.000 2.543 125 K HA -0.224 4.096 4.320 0.000 0.000 0.279 125 K C -0.687 175.914 176.600 0.002 0.000 1.001 125 K CA 0.578 56.865 56.287 0.001 0.000 1.088 125 K CB 0.100 32.600 32.500 0.000 0.000 0.863 125 K HN 0.523 nan 8.250 nan 0.000 0.488 126 D N 0.929 121.332 120.400 0.005 0.000 3.039 126 D HA -0.169 4.471 4.640 0.000 0.000 0.222 126 D C 0.200 176.504 176.300 0.007 0.000 1.179 126 D CA 1.568 55.572 54.000 0.007 0.000 0.880 126 D CB -1.341 39.464 40.800 0.009 0.000 1.115 126 D HN 0.729 nan 8.370 nan 0.000 0.416 127 G N -0.993 107.810 108.800 0.005 0.000 2.511 127 G HA2 0.602 4.563 3.960 0.000 0.000 0.316 127 G HA3 0.602 4.563 3.960 0.000 0.000 0.316 127 G C -0.454 174.453 174.900 0.010 0.000 1.210 127 G CA -0.437 44.666 45.100 0.005 0.000 0.969 127 G HN 0.135 nan 8.290 nan 0.000 0.492 128 V N 0.088 120.010 119.914 0.012 0.000 2.525 128 V HA 0.686 4.806 4.120 0.000 0.000 0.299 128 V C -0.134 175.974 176.094 0.023 0.000 1.034 128 V CA -0.645 61.666 62.300 0.019 0.000 0.863 128 V CB 1.375 33.207 31.823 0.016 0.000 0.999 128 V HN 1.167 nan 8.190 nan 0.000 0.423 129 A N 6.758 129.597 122.820 0.033 0.000 2.375 129 A HA 0.866 5.186 4.320 0.000 0.000 0.291 129 A C -1.044 176.578 177.584 0.064 0.000 1.160 129 A CA -0.373 51.683 52.037 0.033 0.000 0.747 129 A CB 0.673 19.681 19.000 0.014 0.000 1.170 129 A HN 0.566 nan 8.150 nan 0.000 0.458 130 I N 1.974 122.588 120.570 0.073 0.000 2.389 130 I HA 0.772 4.942 4.170 0.000 0.000 0.288 130 I C 0.559 176.742 176.117 0.109 0.000 0.999 130 I CA 0.009 61.385 61.300 0.127 0.000 1.129 130 I CB 0.515 38.583 38.000 0.115 0.000 1.288 130 I HN 1.130 nan 8.210 nan 0.000 0.444 131 G N 4.324 113.190 108.800 0.111 0.000 2.465 131 G HA2 0.318 4.279 3.960 0.000 0.000 0.681 131 G HA3 0.318 4.279 3.960 0.000 0.000 0.681 131 G C -0.641 174.250 174.900 -0.014 0.000 1.340 131 G CA -0.508 44.641 45.100 0.082 0.000 0.884 131 G HN 0.906 nan 8.290 nan 0.000 0.650 132 A N 1.124 123.935 122.820 -0.016 0.000 2.511 132 A HA 0.650 4.970 4.320 0.000 0.000 0.242 132 A C 1.631 178.951 177.584 -0.439 0.000 1.069 132 A CA 1.462 53.408 52.037 -0.151 0.000 0.763 132 A CB -0.178 18.822 19.000 0.000 0.000 1.001 132 A HN 1.984 nan 8.150 nan 0.000 0.498 133 R N -0.686 119.609 120.500 -0.342 0.000 4.016 133 R HA -0.231 4.109 4.340 0.000 0.000 0.385 133 R C 0.599 176.744 176.300 -0.258 0.000 1.158 133 R CA 0.757 56.644 56.100 -0.354 0.000 1.117 133 R CB -2.443 27.508 30.300 -0.582 0.000 1.635 133 R HN 1.315 nan 8.270 nan 0.000 0.560 134 A N 1.623 124.334 122.820 -0.182 0.000 2.462 134 A HA 0.460 4.780 4.320 0.000 0.000 0.243 134 A C 0.614 178.155 177.584 -0.072 0.000 1.076 134 A CA 0.638 52.617 52.037 -0.097 0.000 0.773 134 A CB 0.464 19.443 19.000 -0.035 0.000 1.010 134 A HN 0.422 nan 8.150 nan 0.000 0.493 135 S N 0.636 116.304 115.700 -0.053 0.000 2.548 135 S HA 0.747 5.217 4.470 0.000 0.000 0.276 135 S C -0.610 173.980 174.600 -0.017 0.000 1.129 135 S CA -0.195 57.982 58.200 -0.039 0.000 0.931 135 S CB 1.756 64.924 63.200 -0.054 0.000 1.068 135 S HN 1.311 nan 8.310 nan 0.000 0.480 136 T N 1.035 115.582 114.554 -0.012 0.000 2.916 136 T HA 0.724 5.075 4.350 0.000 0.000 0.305 136 T C 0.055 174.748 174.700 -0.012 0.000 1.119 136 T CA -0.146 61.951 62.100 -0.006 0.000 1.008 136 T CB 1.530 70.397 68.868 -0.000 0.000 1.129 136 T HN 1.193 nan 8.240 nan 0.000 0.480 137 S N 2.736 118.426 115.700 -0.017 0.000 2.646 137 S HA 0.394 4.864 4.470 0.000 0.000 0.273 137 S C 0.138 174.723 174.600 -0.025 0.000 1.168 137 S CA -0.752 57.433 58.200 -0.025 0.000 1.013 137 S CB 0.304 63.481 63.200 -0.037 0.000 1.098 137 S HN 0.799 nan 8.310 nan 0.000 0.544 138 D N 0.779 121.162 120.400 -0.029 0.000 2.472 138 D HA 0.034 4.675 4.640 0.000 0.000 0.248 138 D C 0.067 176.351 176.300 -0.025 0.000 1.174 138 D CA 1.207 55.194 54.000 -0.023 0.000 0.883 138 D CB -0.191 40.596 40.800 -0.023 0.000 1.149 138 D HN 0.749 nan 8.370 nan 0.000 0.488 139 T N 1.387 115.934 114.554 -0.011 0.000 4.543 139 T HA -0.126 4.224 4.350 0.000 0.000 0.313 139 T C 0.537 175.233 174.700 -0.006 0.000 1.051 139 T CA 0.719 62.817 62.100 -0.004 0.000 2.160 139 T CB -1.647 67.222 68.868 0.002 0.000 1.904 139 T HN 0.621 nan 8.240 nan 0.000 0.924 140 G N -0.783 108.011 108.800 -0.011 0.000 2.613 140 G HA2 0.687 4.647 3.960 0.000 0.000 0.303 140 G HA3 0.687 4.647 3.960 0.000 0.000 0.303 140 G C -0.902 174.001 174.900 0.005 0.000 1.312 140 G CA -0.662 44.433 45.100 -0.008 0.000 1.036 140 G HN 0.548 nan 8.290 nan 0.000 0.513 141 V N -0.127 119.793 119.914 0.010 0.000 2.569 141 V HA 0.694 4.815 4.120 0.000 0.000 0.301 141 V C -0.241 175.866 176.094 0.022 0.000 1.044 141 V CA -0.635 61.675 62.300 0.018 0.000 0.874 141 V CB 1.387 33.223 31.823 0.021 0.000 1.002 141 V HN 1.199 nan 8.190 nan 0.000 0.424 142 A N 4.688 127.522 122.820 0.024 0.000 2.357 142 A HA 0.886 5.206 4.320 0.000 0.000 0.295 142 A C -1.174 176.432 177.584 0.036 0.000 1.121 142 A CA -0.510 51.543 52.037 0.028 0.000 0.742 142 A CB 1.633 20.643 19.000 0.016 0.000 1.181 142 A HN 0.714 nan 8.150 nan 0.000 0.454 143 V N 1.767 121.709 119.914 0.047 0.000 2.483 143 V HA 0.896 5.016 4.120 0.000 0.000 0.297 143 V C 0.416 176.557 176.094 0.079 0.000 1.027 143 V CA 0.457 62.794 62.300 0.061 0.000 0.855 143 V CB 1.119 32.976 31.823 0.057 0.000 0.995 143 V HN 2.045 nan 8.190 nan 0.000 0.424 144 G N 3.538 112.398 108.800 0.100 0.000 2.402 144 G HA2 0.123 4.083 3.960 0.000 0.000 0.666 144 G HA3 0.123 4.083 3.960 0.000 0.000 0.666 144 G C -1.064 173.941 174.900 0.176 0.000 1.402 144 G CA -1.006 44.185 45.100 0.150 0.000 0.920 144 G HN 0.815 nan 8.290 nan 0.000 0.651 145 F N 2.140 122.159 119.950 0.114 0.000 2.602 145 F HA 0.363 4.890 4.527 0.000 0.000 0.385 145 F C 1.350 177.227 175.800 0.128 0.000 1.063 145 F CA 1.359 59.434 58.000 0.125 0.000 1.233 145 F CB 0.499 39.587 39.000 0.146 0.000 1.067 145 F HN 1.035 nan 8.300 nan 0.000 0.564 146 N N 1.974 120.459 118.700 -0.358 0.000 2.741 146 N HA -0.250 4.491 4.740 0.000 0.000 0.251 146 N C -0.614 174.829 175.510 -0.111 0.000 1.112 146 N CA 0.882 53.788 53.050 -0.241 0.000 0.750 146 N CB -1.244 37.188 38.487 -0.092 0.000 1.119 146 N HN 0.672 nan 8.380 nan 0.000 0.561 147 S N -0.339 115.328 115.700 -0.054 0.000 2.576 147 S HA 0.423 4.894 4.470 0.000 0.000 0.276 147 S C -0.034 174.551 174.600 -0.025 0.000 1.339 147 S CA -0.145 58.044 58.200 -0.017 0.000 1.039 147 S CB 1.667 64.882 63.200 0.025 0.000 0.902 147 S HN 0.296 nan 8.310 nan 0.000 0.516 148 K N 1.116 121.528 120.400 0.021 0.000 2.613 148 K HA 0.519 4.839 4.320 0.000 0.000 0.248 148 K C -1.169 175.511 176.600 0.134 0.000 0.959 148 K CA -0.473 55.847 56.287 0.055 0.000 0.855 148 K CB 2.008 34.507 32.500 -0.002 0.000 1.143 148 K HN 0.720 nan 8.250 nan 0.000 0.437 149 A N 3.104 125.962 122.820 0.064 0.000 3.000 149 A HA 0.172 4.492 4.320 0.000 0.000 0.315 149 A C 0.040 177.637 177.584 0.022 0.000 1.434 149 A CA -0.421 51.639 52.037 0.039 0.000 1.108 149 A CB -0.158 18.852 19.000 0.016 0.000 1.171 149 A HN 0.653 nan 8.150 nan 0.000 0.524 150 D N 1.565 121.992 120.400 0.045 0.000 2.183 150 D HA 0.044 4.684 4.640 0.000 0.000 0.203 150 D C 1.229 177.506 176.300 -0.038 0.000 0.969 150 D CA 1.458 55.470 54.000 0.020 0.000 0.842 150 D CB 0.082 40.931 40.800 0.083 0.000 0.957 150 D HN 0.606 nan 8.370 nan 0.000 0.484 151 A N 0.778 123.558 122.820 -0.067 0.000 2.354 151 A HA 0.222 4.542 4.320 0.000 0.000 0.269 151 A C 0.376 177.888 177.584 -0.120 0.000 1.109 151 A CA -0.430 51.547 52.037 -0.101 0.000 0.800 151 A CB 0.482 19.418 19.000 -0.105 0.000 1.045 151 A HN -0.086 nan 8.150 nan 0.000 0.489 152 K N 1.538 121.848 120.400 -0.150 0.000 2.485 152 K HA 0.027 4.347 4.320 0.000 0.000 0.277 152 K C 0.100 176.554 176.600 -0.243 0.000 0.990 152 K CA 0.740 56.931 56.287 -0.160 0.000 0.994 152 K CB 0.063 32.471 32.500 -0.154 0.000 0.906 152 K HN 0.787 nan 8.250 nan 0.000 0.488 153 N N -0.807 117.802 118.700 -0.152 0.000 2.863 153 N HA -0.221 4.519 4.740 0.000 0.000 0.245 153 N C -0.399 175.066 175.510 -0.075 0.000 1.001 153 N CA 1.420 54.401 53.050 -0.114 0.000 0.901 153 N CB -1.314 37.068 38.487 -0.175 0.000 1.124 153 N HN 0.710 nan 8.380 nan 0.000 0.582 154 S N -1.125 114.527 115.700 -0.081 0.000 2.645 154 S HA 0.672 5.142 4.470 0.000 0.000 0.266 154 S C 0.192 174.793 174.600 0.001 0.000 1.258 154 S CA -0.594 57.587 58.200 -0.032 0.000 0.990 154 S CB 2.138 65.315 63.200 -0.038 0.000 0.967 154 S HN 0.071 nan 8.310 nan 0.000 0.556 155 V N 0.731 120.656 119.914 0.018 0.000 2.577 155 V HA 0.753 4.874 4.120 0.000 0.000 0.303 155 V C -0.276 175.838 176.094 0.032 0.000 1.042 155 V CA -0.496 61.820 62.300 0.027 0.000 0.872 155 V CB 1.237 33.080 31.823 0.033 0.000 0.998 155 V HN 1.228 nan 8.190 nan 0.000 0.423 156 A N 6.596 129.438 122.820 0.037 0.000 2.375 156 A HA 0.860 5.180 4.320 0.000 0.000 0.291 156 A C -1.007 176.606 177.584 0.049 0.000 1.160 156 A CA -0.377 51.688 52.037 0.047 0.000 0.747 156 A CB 0.626 19.660 19.000 0.057 0.000 1.170 156 A HN 0.574 nan 8.150 nan 0.000 0.458 157 I N 2.101 122.703 120.570 0.053 0.000 2.382 157 I HA 0.760 4.930 4.170 0.000 0.000 0.286 157 I C 0.572 176.731 176.117 0.070 0.000 1.002 157 I CA 0.064 61.398 61.300 0.058 0.000 1.135 157 I CB 0.465 38.495 38.000 0.051 0.000 1.288 157 I HN 1.091 nan 8.210 nan 0.000 0.448 158 G N 4.893 113.745 108.800 0.086 0.000 2.428 158 G HA2 -0.087 3.874 3.960 0.000 0.000 0.681 158 G HA3 -0.087 3.874 3.960 0.000 0.000 0.681 158 G C -0.645 174.337 174.900 0.135 0.000 1.340 158 G CA -1.000 44.167 45.100 0.111 0.000 0.915 158 G HN 0.951 nan 8.290 nan 0.000 0.645 159 H N 0.914 120.041 119.070 0.095 0.000 3.070 159 H HA 0.249 4.805 4.556 0.000 0.000 0.313 159 H C 1.206 176.593 175.328 0.097 0.000 0.997 159 H CA 1.531 57.653 56.048 0.124 0.000 1.438 159 H CB 0.182 30.006 29.762 0.105 0.000 1.455 159 H HN 1.235 nan 8.280 nan 0.000 0.575 160 S N 2.570 118.032 115.700 -0.397 0.000 3.473 160 S HA -0.231 4.239 4.470 0.000 0.000 0.339 160 S C 0.408 174.910 174.600 -0.164 0.000 1.148 160 S CA 0.885 58.854 58.200 -0.385 0.000 0.969 160 S CB -1.584 61.208 63.200 -0.681 0.000 0.936 160 S HN 0.933 nan 8.310 nan 0.000 0.530 161 S N 0.645 116.315 115.700 -0.049 0.000 2.585 161 S HA 0.571 5.041 4.470 0.000 0.000 0.273 161 S C -0.513 174.151 174.600 0.106 0.000 1.339 161 S CA -0.367 57.854 58.200 0.035 0.000 1.028 161 S CB 1.243 64.476 63.200 0.055 0.000 0.906 161 S HN 0.588 nan 8.310 nan 0.000 0.528 162 H N 0.053 119.118 119.070 -0.009 0.000 3.083 162 H HA 0.494 5.050 4.556 0.000 0.000 0.339 162 H C -1.883 173.462 175.328 0.029 0.000 1.020 162 H CA -0.691 55.353 56.048 -0.007 0.000 1.360 162 H CB 1.132 30.878 29.762 -0.027 0.000 1.811 162 H HN 0.527 nan 8.280 nan 0.000 0.493 163 V N 4.683 124.489 119.914 -0.181 0.000 2.334 163 V HA 0.628 4.748 4.120 0.000 0.000 0.281 163 V C 0.692 176.506 176.094 -0.467 0.000 1.016 163 V CA -0.302 61.867 62.300 -0.220 0.000 0.832 163 V CB 0.760 32.556 31.823 -0.046 0.000 0.999 163 V HN 1.044 nan 8.190 nan 0.000 0.439 164 A N 4.075 126.496 122.820 -0.664 0.000 2.466 164 A HA 0.525 4.845 4.320 0.000 0.000 0.238 164 A C 1.706 179.061 177.584 -0.382 0.000 1.074 164 A CA 0.483 52.141 52.037 -0.631 0.000 0.774 164 A CB 0.344 18.877 19.000 -0.777 0.000 1.015 164 A HN 1.370 nan 8.150 nan 0.000 0.498 165 A N 1.672 124.363 122.820 -0.216 0.000 2.084 165 A HA -0.183 4.137 4.320 0.000 0.000 0.221 165 A C 1.586 179.082 177.584 -0.147 0.000 1.161 165 A CA 1.851 53.806 52.037 -0.138 0.000 0.653 165 A CB -0.643 18.310 19.000 -0.079 0.000 0.802 165 A HN 1.004 nan 8.150 nan 0.000 0.457 166 N N -0.712 117.854 118.700 -0.223 0.000 2.336 166 N HA -0.034 4.706 4.740 0.000 0.000 0.189 166 N C -0.181 175.337 175.510 0.013 0.000 1.113 166 N CA 0.100 53.081 53.050 -0.116 0.000 0.858 166 N CB -0.663 37.766 38.487 -0.096 0.000 0.970 166 N HN 0.699 nan 8.380 nan 0.000 0.471 167 H N 0.374 119.408 119.070 -0.059 0.000 2.565 167 H HA 0.342 4.898 4.556 0.000 0.000 0.231 167 H C 0.648 175.948 175.328 -0.046 0.000 1.692 167 H CA -0.838 55.182 56.048 -0.046 0.000 1.269 167 H CB 0.165 29.886 29.762 -0.069 0.000 1.615 167 H HN 0.190 nan 8.280 nan 0.000 0.554 168 G N 0.161 109.009 108.800 0.079 0.000 2.321 168 G HA2 -0.172 3.788 3.960 0.000 0.000 0.237 168 G HA3 -0.172 3.788 3.960 0.000 0.000 0.237 168 G C -0.285 174.673 174.900 0.098 0.000 1.282 168 G CA -0.027 45.064 45.100 -0.016 0.000 0.886 168 G HN 0.802 nan 8.290 nan 0.000 0.528 169 Y N 0.077 120.391 120.300 0.023 0.000 3.875 169 Y HA -0.255 4.296 4.550 0.000 0.000 0.216 169 Y C 1.474 177.382 175.900 0.014 0.000 1.148 169 Y CA 0.730 58.840 58.100 0.016 0.000 1.629 169 Y CB -2.083 36.384 38.460 0.010 0.000 1.506 169 Y HN 0.491 nan 8.280 nan 0.000 0.629 170 S N -0.360 115.398 115.700 0.096 0.000 2.730 170 S HA 0.838 5.308 4.470 0.000 0.000 0.284 170 S C -0.054 174.574 174.600 0.047 0.000 1.153 170 S CA -0.604 57.636 58.200 0.068 0.000 0.995 170 S CB 1.687 64.917 63.200 0.051 0.000 1.058 170 S HN 0.167 nan 8.310 nan 0.000 0.552 171 I N 0.685 121.277 120.570 0.036 0.000 2.686 171 I HA 0.607 4.777 4.170 0.000 0.000 0.295 171 I C -0.540 175.595 176.117 0.030 0.000 1.114 171 I CA -0.440 60.880 61.300 0.034 0.000 1.038 171 I CB 1.877 39.898 38.000 0.036 0.000 1.238 171 I HN 0.657 nan 8.210 nan 0.000 0.420 172 A N 6.608 129.450 122.820 0.037 0.000 2.319 172 A HA 0.874 5.194 4.320 0.000 0.000 0.310 172 A C -1.039 176.576 177.584 0.051 0.000 1.152 172 A CA -0.507 51.557 52.037 0.045 0.000 0.783 172 A CB 0.932 19.963 19.000 0.052 0.000 1.184 172 A HN 0.749 nan 8.150 nan 0.000 0.474 173 I N 2.486 123.088 120.570 0.053 0.000 2.466 173 I HA 0.699 4.869 4.170 0.000 0.000 0.289 173 I C 0.105 176.262 176.117 0.067 0.000 1.026 173 I CA 0.496 61.830 61.300 0.056 0.000 1.078 173 I CB 1.652 39.679 38.000 0.045 0.000 1.249 173 I HN 1.373 nan 8.210 nan 0.000 0.429 174 G N 4.790 113.636 108.800 0.076 0.000 2.484 174 G HA2 -0.136 3.824 3.960 0.000 0.000 0.685 174 G HA3 -0.136 3.824 3.960 0.000 0.000 0.685 174 G C -1.114 173.853 174.900 0.110 0.000 1.294 174 G CA -0.595 44.559 45.100 0.091 0.000 0.879 174 G HN 0.931 nan 8.290 nan 0.000 0.646 175 D N 0.129 120.607 120.400 0.129 0.000 2.531 175 D HA 0.353 4.993 4.640 0.000 0.000 0.239 175 D C 1.477 177.851 176.300 0.122 0.000 1.144 175 D CA 0.930 55.020 54.000 0.150 0.000 0.869 175 D CB 0.195 41.105 40.800 0.184 0.000 1.160 175 D HN 0.801 nan 8.370 nan 0.000 0.484 176 R N 1.315 121.813 120.500 -0.003 0.000 4.000 176 R HA -0.198 4.142 4.340 0.000 0.000 0.348 176 R C -0.234 176.064 176.300 -0.004 0.000 1.204 176 R CA 0.680 56.697 56.100 -0.138 0.000 0.987 176 R CB -2.252 27.814 30.300 -0.391 0.000 1.446 176 R HN 0.366 nan 8.270 nan 0.000 0.555 177 S N 0.971 116.755 115.700 0.139 0.000 2.549 177 S HA 0.447 4.917 4.470 0.000 0.000 0.286 177 S C 0.578 175.253 174.600 0.125 0.000 1.314 177 S CA 0.477 58.788 58.200 0.184 0.000 1.062 177 S CB 1.270 64.547 63.200 0.129 0.000 0.865 177 S HN 0.419 nan 8.310 nan 0.000 0.498 178 K N 1.346 121.826 120.400 0.135 0.000 2.468 178 K HA 0.659 4.979 4.320 0.000 0.000 0.252 178 K C -0.099 176.543 176.600 0.070 0.000 0.932 178 K CA -0.948 55.399 56.287 0.100 0.000 0.794 178 K CB 0.793 33.368 32.500 0.125 0.000 1.241 178 K HN 0.730 nan 8.250 nan 0.000 0.428 179 T N -1.177 113.407 114.554 0.049 0.000 2.868 179 T HA 0.415 4.765 4.350 0.000 0.000 0.292 179 T C 0.237 174.921 174.700 -0.027 0.000 1.028 179 T CA 0.375 62.476 62.100 0.002 0.000 1.059 179 T CB 1.054 69.936 68.868 0.023 0.000 0.991 179 T HN 0.740 nan 8.240 nan 0.000 0.531 180 D N -0.378 119.875 120.400 -0.246 0.000 2.520 180 D HA 0.107 4.747 4.640 0.000 0.000 0.223 180 D C 0.506 176.478 176.300 -0.547 0.000 1.186 180 D CA -0.517 53.345 54.000 -0.229 0.000 0.821 180 D CB 0.292 41.048 40.800 -0.073 0.000 1.072 180 D HN 0.865 nan 8.370 nan 0.000 0.518 181 R N -0.205 119.728 120.500 -0.946 0.000 2.728 181 R HA 0.292 4.632 4.340 0.000 0.000 0.274 181 R C -1.066 174.962 176.300 -0.453 0.000 1.032 181 R CA -0.899 54.830 56.100 -0.619 0.000 0.866 181 R CB 1.000 31.160 30.300 -0.235 0.000 1.263 181 R HN -0.003 nan 8.270 nan 0.000 0.475 182 E N 0.908 121.030 120.200 -0.129 0.000 2.369 182 E HA 0.140 4.490 4.350 0.000 0.000 0.255 182 E C -0.661 175.945 176.600 0.010 0.000 1.172 182 E CA -0.289 56.122 56.400 0.018 0.000 0.932 182 E CB 0.309 30.063 29.700 0.089 0.000 1.040 182 E HN 0.715 nan 8.360 nan 0.000 0.454 183 N N -0.261 118.481 118.700 0.071 0.000 2.716 183 N HA -0.231 4.509 4.740 0.000 0.000 0.250 183 N C -1.219 174.301 175.510 0.017 0.000 1.033 183 N CA 0.691 53.776 53.050 0.058 0.000 0.727 183 N CB -0.996 37.512 38.487 0.034 0.000 0.950 183 N HN 0.639 nan 8.380 nan 0.000 0.541 184 S N -2.056 113.647 115.700 0.006 0.000 2.661 184 S HA 0.785 5.255 4.470 0.000 0.000 0.285 184 S C -0.664 173.935 174.600 -0.002 0.000 1.138 184 S CA -0.825 57.365 58.200 -0.015 0.000 0.855 184 S CB 2.853 66.019 63.200 -0.058 0.000 1.136 184 S HN -0.029 nan 8.310 nan 0.000 0.484 185 V N 1.688 121.600 119.914 -0.004 0.000 2.443 185 V HA 0.700 4.821 4.120 0.000 0.000 0.293 185 V C -0.236 175.859 176.094 0.001 0.000 1.021 185 V CA -0.505 61.799 62.300 0.006 0.000 0.848 185 V CB 1.330 33.160 31.823 0.012 0.000 0.998 185 V HN 0.983 nan 8.190 nan 0.000 0.424 186 S N 5.086 120.790 115.700 0.007 0.000 2.451 186 S HA 0.628 5.099 4.470 0.000 0.000 0.301 186 S C 0.340 174.957 174.600 0.028 0.000 1.116 186 S CA -0.675 57.532 58.200 0.011 0.000 1.093 186 S CB 1.015 64.224 63.200 0.015 0.000 1.017 186 S HN 0.729 nan 8.310 nan 0.000 0.482 187 I N 2.205 122.789 120.570 0.022 0.000 3.856 187 I HA 0.657 4.827 4.170 0.000 0.000 0.330 187 I C 0.508 176.641 176.117 0.027 0.000 1.546 187 I CA -0.619 60.699 61.300 0.030 0.000 1.132 187 I CB -0.095 37.918 38.000 0.021 0.000 1.157 187 I HN 0.622 nan 8.210 nan 0.000 0.440 188 G N 0.798 109.617 108.800 0.032 0.000 2.561 188 G HA2 0.540 4.500 3.960 0.000 0.000 0.310 188 G HA3 0.540 4.500 3.960 0.000 0.000 0.310 188 G C -1.356 173.582 174.900 0.063 0.000 1.292 188 G CA -0.352 44.741 45.100 -0.011 0.000 0.811 188 G HN 0.456 nan 8.290 nan 0.000 0.482 189 H N -2.267 116.817 119.070 0.024 0.000 3.110 189 H HA 0.468 5.025 4.556 0.000 0.000 0.277 189 H C 0.529 175.871 175.328 0.024 0.000 1.571 189 H CA -0.071 55.994 56.048 0.028 0.000 1.206 189 H CB 0.603 30.386 29.762 0.036 0.000 1.852 189 H HN 0.503 nan 8.280 nan 0.000 0.629 190 E N 0.412 120.748 120.200 0.227 0.000 2.114 190 E HA -0.165 4.186 4.350 0.000 0.000 0.199 190 E C 1.109 177.757 176.600 0.081 0.000 1.008 190 E CA 2.422 58.900 56.400 0.129 0.000 0.810 190 E CB -0.038 29.743 29.700 0.135 0.000 0.739 190 E HN 0.584 nan 8.360 nan 0.000 0.456 191 S N -0.406 115.381 115.700 0.145 0.000 2.602 191 S HA 0.337 4.807 4.470 0.000 0.000 0.240 191 S C -0.115 174.404 174.600 -0.135 0.000 0.992 191 S CA -0.620 57.607 58.200 0.045 0.000 0.971 191 S CB 0.435 63.719 63.200 0.140 0.000 0.855 191 S HN 0.082 nan 8.310 nan 0.000 0.481 192 L N 1.553 122.531 121.223 -0.408 0.000 2.614 192 L HA 0.574 4.914 4.340 0.000 0.000 0.264 192 L C -2.275 174.409 176.870 -0.311 0.000 0.940 192 L CA -0.291 54.303 54.840 -0.409 0.000 0.903 192 L CB 1.770 43.484 42.059 -0.576 0.000 1.306 192 L HN 0.044 nan 8.230 nan 0.000 0.410 193 N N 4.171 122.778 118.700 -0.154 0.000 2.362 193 N HA 0.590 5.330 4.740 0.000 0.000 0.298 193 N C -0.969 174.501 175.510 -0.066 0.000 1.048 193 N CA -0.596 52.396 53.050 -0.096 0.000 0.858 193 N CB 2.422 40.873 38.487 -0.060 0.000 1.218 193 N HN 0.546 nan 8.380 nan 0.000 0.488 194 R N 1.061 121.535 120.500 -0.044 0.000 2.664 194 R HA 0.347 4.687 4.340 0.000 0.000 0.286 194 R C -0.098 176.196 176.300 -0.010 0.000 0.967 194 R CA -0.686 55.402 56.100 -0.020 0.000 0.933 194 R CB 1.848 32.145 30.300 -0.004 0.000 1.146 194 R HN 0.421 nan 8.270 nan 0.000 0.468 195 Q N 1.269 121.067 119.800 -0.004 0.000 2.299 195 Q HA 0.253 4.593 4.340 0.000 0.000 0.246 195 Q C -0.859 175.146 176.000 0.008 0.000 0.935 195 Q CA -0.588 55.214 55.803 -0.003 0.000 0.887 195 Q CB 1.297 30.032 28.738 -0.006 0.000 1.223 195 Q HN 0.179 nan 8.270 nan 0.000 0.439 196 L N 2.160 123.387 121.223 0.007 0.000 2.287 196 L HA 0.400 4.741 4.340 0.000 0.000 0.287 196 L C -0.468 176.412 176.870 0.017 0.000 1.022 196 L CA 0.120 54.971 54.840 0.020 0.000 0.814 196 L CB 1.413 43.482 42.059 0.016 0.000 1.217 196 L HN 0.749 nan 8.230 nan 0.000 0.420 197 T N 0.030 114.611 114.554 0.045 0.000 2.940 197 T HA 0.459 4.809 4.350 0.000 0.000 0.288 197 T C 0.034 174.798 174.700 0.106 0.000 1.045 197 T CA -0.377 61.730 62.100 0.013 0.000 1.018 197 T CB 0.890 69.752 68.868 -0.010 0.000 1.151 197 T HN 0.688 nan 8.240 nan 0.000 0.529 198 H N -1.067 118.005 119.070 0.003 0.000 2.826 198 H HA -0.123 4.433 4.556 0.000 0.000 0.306 198 H C -0.680 174.649 175.328 0.003 0.000 1.235 198 H CA 0.313 56.363 56.048 0.003 0.000 1.150 198 H CB -1.430 28.335 29.762 0.004 0.000 1.409 198 H HN 0.566 nan 8.280 nan 0.000 0.420 199 L N 0.751 122.005 121.223 0.051 0.000 2.264 199 L HA 0.619 4.959 4.340 0.000 0.000 0.289 199 L C 0.461 177.344 176.870 0.022 0.000 1.044 199 L CA -0.075 54.787 54.840 0.036 0.000 0.807 199 L CB 0.998 43.067 42.059 0.018 0.000 1.192 199 L HN 0.293 nan 8.230 nan 0.000 0.425 200 A N 4.697 127.533 122.820 0.026 0.000 2.371 200 A HA 0.711 5.031 4.320 0.000 0.000 0.257 200 A C 0.420 178.010 177.584 0.010 0.000 1.089 200 A CA -0.084 51.964 52.037 0.018 0.000 0.794 200 A CB 0.194 19.206 19.000 0.020 0.000 1.029 200 A HN 1.165 nan 8.150 nan 0.000 0.488 201 A N 1.574 124.397 122.820 0.005 0.000 2.565 201 A HA 0.465 4.785 4.320 0.000 0.000 0.237 201 A C 0.983 178.568 177.584 0.003 0.000 1.053 201 A CA 0.469 52.507 52.037 0.002 0.000 0.755 201 A CB -0.449 18.551 19.000 0.001 0.000 0.980 201 A HN 1.737 nan 8.150 nan 0.000 0.506 202 G N 0.516 109.317 108.800 0.002 0.000 2.503 202 G HA2 0.418 4.378 3.960 0.000 0.000 0.257 202 G HA3 0.418 4.378 3.960 0.000 0.000 0.257 202 G C 0.849 175.749 174.900 0.001 0.000 1.214 202 G CA 0.406 45.507 45.100 0.002 0.000 0.839 202 G HN 1.209 nan 8.290 nan 0.000 0.559 203 T N -1.392 113.162 114.554 0.001 0.000 3.125 203 T HA 0.256 4.606 4.350 0.000 0.000 0.252 203 T C 0.916 175.616 174.700 -0.001 0.000 0.981 203 T CA 0.023 62.123 62.100 0.000 0.000 1.069 203 T CB 0.180 69.048 68.868 0.001 0.000 1.091 203 T HN 0.389 nan 8.240 nan 0.000 0.460 204 K N 1.692 122.091 120.400 -0.001 0.000 2.168 204 K HA 0.256 4.576 4.320 0.000 0.000 0.258 204 K C 0.444 177.043 176.600 -0.002 0.000 1.010 204 K CA -0.409 55.877 56.287 -0.002 0.000 0.929 204 K CB 0.616 33.115 32.500 -0.002 0.000 0.998 204 K HN 0.047 nan 8.250 nan 0.000 0.479 205 D N 0.806 121.204 120.400 -0.003 0.000 2.158 205 D HA -0.135 4.505 4.640 0.000 0.000 0.197 205 D C 1.306 177.603 176.300 -0.004 0.000 0.995 205 D CA 1.713 55.711 54.000 -0.004 0.000 0.846 205 D CB -0.099 40.699 40.800 -0.004 0.000 0.941 205 D HN 0.658 nan 8.370 nan 0.000 0.456 206 T N -1.447 113.105 114.554 -0.004 0.000 3.244 206 T HA 0.138 4.488 4.350 0.000 0.000 0.254 206 T C 0.076 174.774 174.700 -0.003 0.000 1.024 206 T CA -0.633 61.464 62.100 -0.004 0.000 0.920 206 T CB 0.258 69.123 68.868 -0.006 0.000 1.042 206 T HN -0.239 nan 8.240 nan 0.000 0.572 207 D N 1.921 122.320 120.400 -0.002 0.000 2.253 207 D HA 0.635 5.275 4.640 0.000 0.000 0.249 207 D C 0.210 176.510 176.300 -0.000 0.000 1.049 207 D CA -0.455 53.545 54.000 0.000 0.000 0.929 207 D CB 1.446 42.246 40.800 0.001 0.000 1.176 207 D HN 0.421 nan 8.370 nan 0.000 0.437 208 A N 0.932 123.753 122.820 0.002 0.000 2.386 208 A HA 0.436 4.756 4.320 0.000 0.000 0.248 208 A C -0.170 177.414 177.584 0.000 0.000 1.082 208 A CA -0.373 51.665 52.037 0.001 0.000 0.789 208 A CB 0.503 19.505 19.000 0.004 0.000 1.025 208 A HN 0.344 nan 8.150 nan 0.000 0.490 209 V N 2.718 122.631 119.914 -0.002 0.000 2.483 209 V HA 0.338 4.458 4.120 0.000 0.000 0.295 209 V C -0.066 176.026 176.094 -0.004 0.000 1.035 209 V CA -0.694 61.604 62.300 -0.003 0.000 0.896 209 V CB 1.508 33.328 31.823 -0.004 0.000 0.986 209 V HN 1.110 nan 8.190 nan 0.000 0.447 210 N N 3.594 122.290 118.700 -0.006 0.000 2.502 210 N HA 0.371 5.112 4.740 0.000 0.000 0.280 210 N C 0.657 176.160 175.510 -0.012 0.000 1.223 210 N CA -0.776 52.268 53.050 -0.010 0.000 0.966 210 N CB 1.093 39.574 38.487 -0.011 0.000 1.203 210 N HN 0.129 nan 8.380 nan 0.000 0.565 211 V N -0.083 119.821 119.914 -0.016 0.000 2.287 211 V HA -0.251 3.869 4.120 0.000 0.000 0.248 211 V C 2.435 178.521 176.094 -0.014 0.000 1.053 211 V CA 2.659 64.950 62.300 -0.016 0.000 1.027 211 V CB -1.517 30.294 31.823 -0.020 0.000 0.646 211 V HN 0.866 nan 8.190 nan 0.000 0.447 212 A N -0.788 122.023 122.820 -0.015 0.000 1.908 212 A HA -0.346 3.975 4.320 0.000 0.000 0.218 212 A C 2.262 179.840 177.584 -0.009 0.000 1.181 212 A CA 2.347 54.377 52.037 -0.012 0.000 0.627 212 A CB -0.576 18.416 19.000 -0.012 0.000 0.818 212 A HN 0.645 nan 8.150 nan 0.000 0.445 213 Q N -0.968 118.827 119.800 -0.008 0.000 2.079 213 Q HA -0.153 4.187 4.340 0.000 0.000 0.200 213 Q C 1.984 177.980 176.000 -0.006 0.000 0.974 213 Q CA 1.592 57.391 55.803 -0.006 0.000 0.840 213 Q CB -0.253 28.482 28.738 -0.005 0.000 0.898 213 Q HN 0.548 nan 8.270 nan 0.000 0.430 214 L N 1.076 122.295 121.223 -0.007 0.000 1.994 214 L HA -0.190 4.151 4.340 0.000 0.000 0.208 214 L C 1.913 178.779 176.870 -0.006 0.000 1.071 214 L CA 1.974 56.810 54.840 -0.007 0.000 0.745 214 L CB -0.383 41.671 42.059 -0.008 0.000 0.892 214 L HN 0.085 nan 8.230 nan 0.000 0.431 215 K N -0.176 120.220 120.400 -0.007 0.000 2.026 215 K HA -0.203 4.118 4.320 0.000 0.000 0.208 215 K C 2.315 178.912 176.600 -0.006 0.000 1.048 215 K CA 2.110 58.393 56.287 -0.007 0.000 0.929 215 K CB -0.468 32.028 32.500 -0.008 0.000 0.713 215 K HN 0.444 nan 8.250 nan 0.000 0.439 216 K N 1.852 122.249 120.400 -0.005 0.000 1.991 216 K HA -0.206 4.114 4.320 0.000 0.000 0.212 216 K C 1.942 178.539 176.600 -0.004 0.000 1.049 216 K CA 1.887 58.171 56.287 -0.005 0.000 0.932 216 K CB -0.841 31.657 32.500 -0.004 0.000 0.717 216 K HN 0.146 nan 8.250 nan 0.000 0.441 217 E N 0.356 120.553 120.200 -0.004 0.000 2.085 217 E HA -0.127 4.224 4.350 0.000 0.000 0.194 217 E C 2.107 178.704 176.600 -0.004 0.000 0.994 217 E CA 1.398 57.796 56.400 -0.004 0.000 0.801 217 E CB -0.355 29.343 29.700 -0.004 0.000 0.743 217 E HN 0.683 nan 8.360 nan 0.000 0.453 218 I N 1.150 121.717 120.570 -0.004 0.000 2.202 218 I HA -0.274 3.896 4.170 0.000 0.000 0.242 218 I C 2.875 178.989 176.117 -0.004 0.000 1.091 218 I CA 1.671 62.969 61.300 -0.004 0.000 1.368 218 I CB -0.790 37.207 38.000 -0.004 0.000 1.058 218 I HN 0.131 nan 8.210 nan 0.000 0.410 219 E N 2.483 122.680 120.200 -0.004 0.000 2.086 219 E HA -0.254 4.097 4.350 0.000 0.000 0.200 219 E C 1.276 177.875 176.600 -0.003 0.000 1.012 219 E CA 1.827 58.225 56.400 -0.003 0.000 0.812 219 E CB -0.864 28.834 29.700 -0.004 0.000 0.743 219 E HN 0.697 nan 8.360 nan 0.000 0.453 220 K N 0.000 120.398 120.400 -0.003 0.000 2.780 220 K HA 0.000 4.320 4.320 0.000 0.000 0.191 220 K CA 0.000 56.285 56.287 -0.003 0.000 0.838 220 K CB 0.000 32.499 32.500 -0.002 0.000 1.064 220 K HN 0.000 nan 8.250 nan 0.000 0.543