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 2dfh_1_A DATA FIRST_RESID 1 DATA SEQUENCE MKIAGIDEAG RGPVIGPMVI AAVVVDENSL PKLEELKVRD SKKLTPKRRE DATA SEQUENCE KLFNEILGVL DDYVILELPP DVIGSREGTL NEFEVENFAK ALNSLKVKPD DATA SEQUENCE VIYADAADVD EERFARELGE RLNFEAEVVA KHKADDIFPV VSAASILAKV DATA SEQUENCE TRDRAVEKLK EEYGEIGSGY PSDPRTRAFL ENYYREHGEF PPIVRKGWKT DATA SEQUENCE LKKIAEKVES EKTQDMINKS T 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.316 176.300 0.027 0.000 1.140 1 M CA 0.000 55.315 55.300 0.025 0.000 0.988 1 M CB 0.000 32.621 32.600 0.034 0.000 1.302 2 K N 2.414 122.829 120.400 0.026 0.000 2.263 2 K HA 0.583 4.901 4.320 -0.004 0.000 0.272 2 K C -1.002 175.625 176.600 0.046 0.000 1.033 2 K CA -0.470 55.832 56.287 0.024 0.000 0.884 2 K CB 0.878 33.380 32.500 0.004 0.000 1.107 2 K HN 0.447 nan 8.250 nan 0.000 0.460 3 I N 2.056 122.662 120.570 0.062 0.000 2.392 3 I HA 0.417 4.584 4.170 -0.004 0.000 0.295 3 I C 0.415 176.592 176.117 0.099 0.000 0.985 3 I CA -0.974 60.390 61.300 0.106 0.000 1.221 3 I CB 1.093 39.172 38.000 0.131 0.000 1.366 3 I HN 0.516 nan 8.210 nan 0.000 0.467 4 A N 4.254 127.147 122.820 0.122 0.000 2.380 4 A HA 0.931 5.249 4.320 -0.004 0.000 0.315 4 A C -0.111 177.561 177.584 0.146 0.000 1.101 4 A CA -0.488 51.612 52.037 0.105 0.000 0.771 4 A CB 1.773 20.823 19.000 0.084 0.000 1.287 4 A HN 0.832 nan 8.150 nan 0.000 0.436 5 G N -0.305 108.562 108.800 0.111 0.000 2.571 5 G HA2 0.628 4.586 3.960 -0.004 0.000 0.304 5 G HA3 0.628 4.586 3.960 -0.004 0.000 0.304 5 G C -1.370 173.582 174.900 0.087 0.000 1.314 5 G CA -0.417 44.758 45.100 0.126 0.000 0.975 5 G HN 1.085 nan 8.290 nan 0.000 0.485 6 I N 0.829 121.462 120.570 0.105 0.000 2.692 6 I HA 0.572 4.740 4.170 -0.004 0.000 0.293 6 I C -2.086 174.061 176.117 0.050 0.000 1.200 6 I CA -0.699 60.608 61.300 0.012 0.000 1.036 6 I CB 2.407 40.380 38.000 -0.044 0.000 1.258 6 I HN 0.519 nan 8.210 nan 0.000 0.421 7 D N 4.668 125.025 120.400 -0.072 0.000 2.677 7 D HA 0.459 5.097 4.640 -0.004 0.000 0.298 7 D C -1.790 174.480 176.300 -0.050 0.000 1.250 7 D CA -0.062 53.967 54.000 0.048 0.000 0.888 7 D CB 2.386 43.250 40.800 0.107 0.000 1.397 7 D HN 0.705 nan 8.370 nan 0.000 0.461 8 E N -0.405 119.862 120.200 0.113 0.000 2.416 8 E HA 0.802 5.149 4.350 -0.004 0.000 0.273 8 E C -1.674 175.004 176.600 0.130 0.000 0.935 8 E CA -1.078 55.389 56.400 0.111 0.000 0.784 8 E CB 2.063 31.904 29.700 0.235 0.000 1.301 8 E HN 0.370 nan 8.360 nan 0.000 0.454 9 A N 0.141 123.031 122.820 0.116 0.000 2.527 9 A HA 0.754 5.071 4.320 -0.004 0.000 0.293 9 A C 0.380 178.034 177.584 0.117 0.000 1.117 9 A CA -0.447 51.661 52.037 0.118 0.000 0.723 9 A CB 1.242 20.297 19.000 0.092 0.000 1.313 9 A HN 1.583 nan 8.150 nan 0.000 0.411 10 G N 0.009 108.887 108.800 0.130 0.000 2.324 10 G HA2 -0.232 3.726 3.960 -0.004 0.000 0.292 10 G HA3 -0.232 3.726 3.960 -0.004 0.000 0.292 10 G C 0.615 175.555 174.900 0.067 0.000 1.079 10 G CA 0.899 46.038 45.100 0.067 0.000 1.026 10 G HN 1.135 nan 8.290 nan 0.000 0.506 11 R N -0.495 120.091 120.500 0.143 0.000 2.112 11 R HA 0.161 4.498 4.340 -0.004 0.000 0.216 11 R C 2.530 178.942 176.300 0.186 0.000 1.080 11 R CA 1.545 57.751 56.100 0.176 0.000 0.996 11 R CB -0.286 30.133 30.300 0.199 0.000 0.902 11 R HN 0.470 nan 8.270 nan 0.000 0.449 12 G N 1.282 110.193 108.800 0.185 0.000 2.887 12 G HA2 0.165 4.122 3.960 -0.004 0.000 0.211 12 G HA3 0.165 4.122 3.960 -0.004 0.000 0.211 12 G C -2.002 172.852 174.900 -0.076 0.000 1.152 12 G CA -0.412 44.816 45.100 0.212 0.000 0.769 12 G HN 0.341 nan 8.290 nan 0.000 0.541 13 P HA 0.094 nan 4.420 nan 0.000 0.272 13 P C 0.714 177.745 177.300 -0.447 0.000 1.223 13 P CA -0.197 62.433 63.100 -0.783 0.000 0.784 13 P CB 2.493 33.625 31.700 -0.945 0.000 0.923 14 V N 2.589 122.271 119.914 -0.388 0.000 3.506 14 V HA 0.139 4.257 4.120 -0.004 0.000 0.263 14 V C 0.780 176.550 176.094 -0.540 0.000 1.203 14 V CA 0.537 62.475 62.300 -0.603 0.000 1.133 14 V CB -0.408 31.260 31.823 -0.258 0.000 0.802 14 V HN 0.333 nan 8.190 nan 0.000 0.459 15 I N 0.702 121.042 120.570 -0.383 0.000 2.474 15 I HA 0.740 4.908 4.170 -0.004 0.000 0.294 15 I C 0.429 176.377 176.117 -0.282 0.000 1.005 15 I CA 0.001 61.120 61.300 -0.302 0.000 1.113 15 I CB 1.501 39.381 38.000 -0.200 0.000 1.289 15 I HN 0.279 nan 8.210 nan 0.000 0.436 16 G N 6.189 114.842 108.800 -0.244 0.000 2.707 16 G HA2 -0.091 3.866 3.960 -0.004 0.000 0.686 16 G HA3 -0.091 3.866 3.960 -0.004 0.000 0.686 16 G C -3.151 171.644 174.900 -0.177 0.000 1.315 16 G CA -1.048 43.941 45.100 -0.184 0.000 0.832 16 G HN 0.453 nan 8.290 nan 0.000 0.573 17 P HA 0.458 nan 4.420 nan 0.000 0.278 17 P C -0.198 177.080 177.300 -0.036 0.000 1.266 17 P CA -0.591 62.470 63.100 -0.065 0.000 0.807 17 P CB 1.051 32.736 31.700 -0.025 0.000 1.094 18 M N 1.279 120.894 119.600 0.024 0.000 2.300 18 M HA 0.368 4.846 4.480 -0.004 0.000 0.348 18 M C -1.496 174.854 176.300 0.084 0.000 1.151 18 M CA -0.747 54.601 55.300 0.080 0.000 1.046 18 M CB 1.082 33.789 32.600 0.178 0.000 1.647 18 M HN 0.011 nan 8.290 nan 0.000 0.451 19 V N 6.565 126.524 119.914 0.075 0.000 2.495 19 V HA 0.528 4.645 4.120 -0.004 0.000 0.298 19 V C -0.395 175.723 176.094 0.041 0.000 1.031 19 V CA -0.602 61.731 62.300 0.056 0.000 0.871 19 V CB 1.707 33.558 31.823 0.047 0.000 0.988 19 V HN 0.796 nan 8.190 nan 0.000 0.432 20 I N 3.815 124.384 120.570 -0.002 0.000 2.406 20 I HA 0.778 4.946 4.170 -0.004 0.000 0.290 20 I C 0.086 176.141 176.117 -0.103 0.000 0.999 20 I CA -0.533 60.702 61.300 -0.108 0.000 1.124 20 I CB 1.924 39.817 38.000 -0.178 0.000 1.289 20 I HN 0.706 nan 8.210 nan 0.000 0.441 21 A N 5.150 127.897 122.820 -0.121 0.000 2.343 21 A HA 0.923 5.240 4.320 -0.004 0.000 0.316 21 A C -0.791 176.743 177.584 -0.082 0.000 1.104 21 A CA -0.542 51.461 52.037 -0.056 0.000 0.768 21 A CB 1.540 20.537 19.000 -0.004 0.000 1.213 21 A HN 0.769 nan 8.150 nan 0.000 0.456 22 A N 1.732 124.535 122.820 -0.029 0.000 2.330 22 A HA 0.739 5.057 4.320 -0.004 0.000 0.313 22 A C -0.212 177.400 177.584 0.047 0.000 1.124 22 A CA -0.236 51.794 52.037 -0.011 0.000 0.774 22 A CB 0.967 19.957 19.000 -0.018 0.000 1.198 22 A HN 2.152 nan 8.150 nan 0.000 0.465 23 V N 0.231 120.172 119.914 0.044 0.000 2.815 23 V HA 0.929 5.047 4.120 -0.004 0.000 0.314 23 V C -0.657 175.468 176.094 0.052 0.000 1.064 23 V CA -0.789 61.547 62.300 0.061 0.000 0.952 23 V CB 1.610 33.442 31.823 0.015 0.000 1.020 23 V HN 0.711 nan 8.190 nan 0.000 0.439 24 V N 3.315 123.258 119.914 0.050 0.000 2.577 24 V HA 0.718 4.836 4.120 -0.004 0.000 0.303 24 V C -0.422 175.688 176.094 0.026 0.000 1.042 24 V CA -0.445 61.873 62.300 0.030 0.000 0.872 24 V CB 1.525 33.347 31.823 -0.002 0.000 0.998 24 V HN 0.959 nan 8.190 nan 0.000 0.423 25 V N 3.383 123.313 119.914 0.027 0.000 2.876 25 V HA 0.559 4.677 4.120 -0.004 0.000 0.312 25 V C -0.899 175.207 176.094 0.021 0.000 1.085 25 V CA -0.459 61.853 62.300 0.019 0.000 0.945 25 V CB 2.240 34.073 31.823 0.016 0.000 1.017 25 V HN 1.000 nan 8.190 nan 0.000 0.428 26 D N 2.970 123.378 120.400 0.014 0.000 2.304 26 D HA 0.171 4.808 4.640 -0.004 0.000 0.247 26 D C 0.978 177.290 176.300 0.019 0.000 1.089 26 D CA 0.028 54.037 54.000 0.015 0.000 0.910 26 D CB 1.790 42.594 40.800 0.008 0.000 1.199 26 D HN 0.716 nan 8.370 nan 0.000 0.426 27 E N 1.808 122.023 120.200 0.024 0.000 2.171 27 E HA -0.220 4.128 4.350 -0.004 0.000 0.197 27 E C 1.319 177.930 176.600 0.018 0.000 0.997 27 E CA 1.095 57.511 56.400 0.027 0.000 0.810 27 E CB -0.025 29.693 29.700 0.031 0.000 0.738 27 E HN 0.544 nan 8.360 nan 0.000 0.467 28 N N -0.258 118.450 118.700 0.014 0.000 2.453 28 N HA -0.046 4.691 4.740 -0.004 0.000 0.183 28 N C 1.168 176.682 175.510 0.007 0.000 1.041 28 N CA 0.389 53.445 53.050 0.010 0.000 0.900 28 N CB 0.199 38.690 38.487 0.007 0.000 0.961 28 N HN -0.071 nan 8.380 nan 0.000 0.443 29 S N 0.133 115.837 115.700 0.007 0.000 2.539 29 S HA 0.227 4.695 4.470 -0.004 0.000 0.221 29 S C 1.641 176.244 174.600 0.004 0.000 0.987 29 S CA -0.351 57.852 58.200 0.004 0.000 0.929 29 S CB 0.418 63.620 63.200 0.003 0.000 0.832 29 S HN 0.213 nan 8.310 nan 0.000 0.492 30 L N 1.886 123.114 121.223 0.007 0.000 2.021 30 L HA -0.141 4.197 4.340 -0.004 0.000 0.215 30 L C -0.868 176.003 176.870 0.002 0.000 1.074 30 L CA 1.688 56.532 54.840 0.006 0.000 0.760 30 L CB -1.464 40.601 42.059 0.009 0.000 0.889 30 L HN 0.203 nan 8.230 nan 0.000 0.433 31 P HA -0.208 nan 4.420 nan 0.000 0.216 31 P C 1.256 178.555 177.300 -0.003 0.000 1.150 31 P CA 1.418 64.517 63.100 -0.000 0.000 0.843 31 P CB 0.008 31.709 31.700 0.001 0.000 0.787 32 K N -0.582 119.817 120.400 -0.003 0.000 2.074 32 K HA -0.148 4.170 4.320 -0.004 0.000 0.209 32 K C 2.072 178.667 176.600 -0.008 0.000 1.048 32 K CA 1.275 57.559 56.287 -0.006 0.000 0.926 32 K CB -0.841 31.655 32.500 -0.007 0.000 0.713 32 K HN 0.179 nan 8.250 nan 0.000 0.444 33 L N 0.894 122.111 121.223 -0.008 0.000 2.042 33 L HA -0.241 4.097 4.340 -0.004 0.000 0.210 33 L C 3.022 179.888 176.870 -0.007 0.000 1.076 33 L CA 1.953 56.787 54.840 -0.010 0.000 0.749 33 L CB -0.973 41.082 42.059 -0.007 0.000 0.893 33 L HN 0.425 nan 8.230 nan 0.000 0.432 34 E N 0.424 120.620 120.200 -0.006 0.000 2.152 34 E HA -0.220 4.128 4.350 -0.004 0.000 0.192 34 E C 1.890 178.486 176.600 -0.007 0.000 0.983 34 E CA 1.266 57.662 56.400 -0.007 0.000 0.818 34 E CB -0.567 29.128 29.700 -0.008 0.000 0.758 34 E HN 0.644 nan 8.360 nan 0.000 0.467 35 E N -0.340 119.857 120.200 -0.006 0.000 2.208 35 E HA 0.051 4.399 4.350 -0.004 0.000 0.193 35 E C 2.018 178.615 176.600 -0.005 0.000 0.988 35 E CA 0.649 57.046 56.400 -0.005 0.000 0.828 35 E CB -0.034 29.663 29.700 -0.004 0.000 0.763 35 E HN 0.468 nan 8.360 nan 0.000 0.478 36 L N 0.244 121.464 121.223 -0.006 0.000 2.554 36 L HA 0.018 4.356 4.340 -0.004 0.000 0.226 36 L C 1.069 177.937 176.870 -0.003 0.000 1.137 36 L CA 0.458 55.295 54.840 -0.005 0.000 0.863 36 L CB -0.431 41.622 42.059 -0.009 0.000 0.985 36 L HN 0.081 nan 8.230 nan 0.000 0.451 37 K N -0.121 120.277 120.400 -0.004 0.000 3.393 37 K HA -0.158 4.160 4.320 -0.004 0.000 0.272 37 K C 0.841 177.441 176.600 -0.001 0.000 1.004 37 K CA 0.900 57.185 56.287 -0.003 0.000 0.764 37 K CB -3.043 29.455 32.500 -0.003 0.000 1.373 37 K HN 0.380 nan 8.250 nan 0.000 0.458 38 V N -2.395 117.519 119.914 -0.001 0.000 2.719 38 V HA -0.006 4.112 4.120 -0.004 0.000 0.252 38 V C 1.704 177.802 176.094 0.006 0.000 1.065 38 V CA 1.560 63.863 62.300 0.004 0.000 1.086 38 V CB -0.210 31.615 31.823 0.003 0.000 0.700 38 V HN 0.655 nan 8.190 nan 0.000 0.467 39 R N 1.106 121.606 120.500 0.000 0.000 2.849 39 R HA 0.194 4.532 4.340 -0.004 0.000 0.238 39 R C 0.324 176.622 176.300 -0.004 0.000 1.403 39 R CA 0.696 56.794 56.100 -0.003 0.000 1.303 39 R CB -0.356 29.935 30.300 -0.015 0.000 1.191 39 R HN 0.495 nan 8.270 nan 0.000 0.533 40 D N -1.235 119.166 120.400 0.001 0.000 2.755 40 D HA -0.015 4.623 4.640 -0.004 0.000 0.293 40 D C 0.609 176.911 176.300 0.004 0.000 1.642 40 D CA 0.107 54.107 54.000 -0.000 0.000 0.825 40 D CB 0.171 40.969 40.800 -0.003 0.000 1.303 40 D HN 0.078 nan 8.370 nan 0.000 0.434 41 S N -0.889 114.817 115.700 0.009 0.000 2.528 41 S HA 0.066 4.534 4.470 -0.004 0.000 0.219 41 S C 1.719 176.327 174.600 0.013 0.000 0.985 41 S CA -0.025 58.183 58.200 0.014 0.000 0.914 41 S CB 0.164 63.377 63.200 0.022 0.000 0.776 41 S HN 0.101 nan 8.310 nan 0.000 0.526 42 K N 1.558 121.964 120.400 0.011 0.000 2.152 42 K HA -0.069 4.249 4.320 -0.004 0.000 0.206 42 K C 2.422 179.023 176.600 0.003 0.000 1.048 42 K CA 1.604 57.896 56.287 0.008 0.000 0.933 42 K CB -0.415 32.088 32.500 0.006 0.000 0.721 42 K HN 0.587 nan 8.250 nan 0.000 0.447 43 K N 1.235 121.636 120.400 0.001 0.000 2.487 43 K HA 0.104 4.422 4.320 -0.004 0.000 0.192 43 K C 0.872 177.471 176.600 -0.000 0.000 1.027 43 K CA 0.482 56.768 56.287 -0.002 0.000 1.054 43 K CB -0.601 31.897 32.500 -0.003 0.000 0.824 43 K HN 0.069 nan 8.250 nan 0.000 0.510 44 L N 1.819 123.043 121.223 0.003 0.000 2.453 44 L HA 0.216 4.554 4.340 -0.004 0.000 0.261 44 L C 1.227 178.097 176.870 0.001 0.000 1.179 44 L CA -0.593 54.249 54.840 0.003 0.000 0.813 44 L CB 1.395 43.459 42.059 0.008 0.000 1.110 44 L HN 0.445 nan 8.230 nan 0.000 0.466 45 T N -1.976 112.577 114.554 -0.001 0.000 2.899 45 T HA 0.247 4.595 4.350 -0.004 0.000 0.284 45 T C -1.927 172.768 174.700 -0.008 0.000 1.004 45 T CA -1.745 60.352 62.100 -0.005 0.000 1.043 45 T CB 1.412 70.277 68.868 -0.006 0.000 1.013 45 T HN 0.328 nan 8.240 nan 0.000 0.518 46 P HA -0.115 nan 4.420 nan 0.000 0.216 46 P C 1.477 178.758 177.300 -0.032 0.000 1.157 46 P CA 1.382 64.466 63.100 -0.026 0.000 0.880 46 P CB 0.089 31.771 31.700 -0.030 0.000 0.791 47 K N -0.777 119.607 120.400 -0.025 0.000 2.097 47 K HA -0.086 4.231 4.320 -0.004 0.000 0.205 47 K C 2.249 178.842 176.600 -0.011 0.000 1.050 47 K CA 1.225 57.498 56.287 -0.024 0.000 0.938 47 K CB -0.193 32.296 32.500 -0.018 0.000 0.718 47 K HN 0.056 nan 8.250 nan 0.000 0.442 48 R N 0.121 120.618 120.500 -0.004 0.000 2.119 48 R HA -0.040 4.298 4.340 -0.004 0.000 0.222 48 R C 2.278 178.588 176.300 0.017 0.000 1.088 48 R CA 0.834 56.938 56.100 0.006 0.000 0.984 48 R CB -0.057 30.247 30.300 0.005 0.000 0.884 48 R HN 0.077 nan 8.270 nan 0.000 0.447 49 R N 1.095 121.603 120.500 0.013 0.000 2.189 49 R HA -0.117 4.220 4.340 -0.004 0.000 0.218 49 R C 1.782 178.115 176.300 0.055 0.000 1.074 49 R CA 1.253 57.372 56.100 0.032 0.000 0.991 49 R CB 0.101 30.415 30.300 0.023 0.000 0.883 49 R HN 0.193 nan 8.270 nan 0.000 0.457 50 E N 0.092 120.298 120.200 0.010 0.000 2.152 50 E HA -0.133 4.215 4.350 -0.004 0.000 0.192 50 E C 1.349 178.004 176.600 0.091 0.000 0.983 50 E CA 0.701 57.094 56.400 -0.010 0.000 0.818 50 E CB 0.290 29.936 29.700 -0.090 0.000 0.758 50 E HN 0.123 nan 8.360 nan 0.000 0.467 51 K N 0.636 121.073 120.400 0.061 0.000 2.001 51 K HA -0.127 4.190 4.320 -0.004 0.000 0.208 51 K C 2.248 178.896 176.600 0.080 0.000 1.048 51 K CA 0.700 57.024 56.287 0.061 0.000 0.932 51 K CB -0.536 31.983 32.500 0.033 0.000 0.715 51 K HN 0.280 nan 8.250 nan 0.000 0.437 52 L N 0.318 121.587 121.223 0.076 0.000 2.042 52 L HA -0.215 4.123 4.340 -0.004 0.000 0.210 52 L C 2.434 179.354 176.870 0.082 0.000 1.076 52 L CA 1.235 56.112 54.840 0.061 0.000 0.749 52 L CB -0.338 41.753 42.059 0.053 0.000 0.893 52 L HN 0.063 nan 8.230 nan 0.000 0.432 53 F N 1.246 121.170 119.950 -0.042 0.000 2.043 53 F HA -0.359 4.165 4.527 -0.005 0.000 0.297 53 F C 2.406 178.162 175.800 -0.073 0.000 1.118 53 F CA 2.272 60.233 58.000 -0.065 0.000 1.202 53 F CB -0.375 38.589 39.000 -0.061 0.000 0.965 53 F HN 0.205 nan 8.300 nan 0.000 0.482 54 N N 0.616 119.448 118.700 0.219 0.000 2.166 54 N HA -0.182 4.556 4.740 -0.004 0.000 0.186 54 N C 1.725 177.220 175.510 -0.026 0.000 1.019 54 N CA 1.764 54.865 53.050 0.084 0.000 0.856 54 N CB -0.553 38.010 38.487 0.126 0.000 0.993 54 N HN 0.564 nan 8.380 nan 0.000 0.426 55 E N 0.590 120.784 120.200 -0.010 0.000 2.106 55 E HA -0.050 4.297 4.350 -0.004 0.000 0.192 55 E C 2.046 178.606 176.600 -0.067 0.000 0.984 55 E CA 0.457 56.841 56.400 -0.027 0.000 0.806 55 E CB -0.039 29.657 29.700 -0.007 0.000 0.750 55 E HN 0.369 nan 8.360 nan 0.000 0.458 56 I N 1.250 121.752 120.570 -0.114 0.000 2.179 56 I HA -0.285 3.883 4.170 -0.004 0.000 0.242 56 I C 2.321 178.322 176.117 -0.193 0.000 1.088 56 I CA 1.036 62.244 61.300 -0.154 0.000 1.357 56 I CB -0.252 37.620 38.000 -0.213 0.000 1.051 56 I HN 0.120 nan 8.210 nan 0.000 0.409 57 L N 0.435 121.485 121.223 -0.289 0.000 2.261 57 L HA -0.168 4.170 4.340 -0.004 0.000 0.216 57 L C 2.510 179.331 176.870 -0.082 0.000 1.114 57 L CA 1.300 55.988 54.840 -0.254 0.000 0.777 57 L CB -1.125 40.751 42.059 -0.306 0.000 0.910 57 L HN 0.351 nan 8.230 nan 0.000 0.440 58 G N -0.234 108.527 108.800 -0.065 0.000 2.484 58 G HA2 -0.107 3.851 3.960 -0.004 0.000 0.218 58 G HA3 -0.107 3.851 3.960 -0.004 0.000 0.218 58 G C 1.508 176.397 174.900 -0.017 0.000 1.130 58 G CA 0.905 45.990 45.100 -0.025 0.000 0.784 58 G HN 0.374 nan 8.290 nan 0.000 0.543 59 V N -1.590 118.307 119.914 -0.028 0.000 3.644 59 V HA 0.445 4.562 4.120 -0.004 0.000 0.267 59 V C 0.940 177.029 176.094 -0.008 0.000 1.277 59 V CA -0.297 61.993 62.300 -0.017 0.000 1.096 59 V CB -0.328 31.483 31.823 -0.020 0.000 0.828 59 V HN 0.108 nan 8.190 nan 0.000 0.446 60 L N 1.300 122.519 121.223 -0.007 0.000 2.397 60 L HA 0.339 4.677 4.340 -0.004 0.000 0.271 60 L C 1.126 178.020 176.870 0.039 0.000 1.148 60 L CA -0.130 54.723 54.840 0.023 0.000 0.825 60 L CB 0.588 42.676 42.059 0.048 0.000 1.117 60 L HN 0.137 nan 8.230 nan 0.000 0.456 61 D N 0.213 120.630 120.400 0.027 0.000 2.271 61 D HA 0.028 4.665 4.640 -0.004 0.000 0.206 61 D C 0.060 176.356 176.300 -0.006 0.000 0.967 61 D CA 0.969 54.972 54.000 0.006 0.000 0.867 61 D CB 0.352 41.147 40.800 -0.008 0.000 0.960 61 D HN 0.528 nan 8.370 nan 0.000 0.509 62 D N -2.045 118.367 120.400 0.019 0.000 2.755 62 D HA 0.263 4.901 4.640 -0.004 0.000 0.277 62 D C -1.733 174.603 176.300 0.060 0.000 1.261 62 D CA -0.717 53.257 54.000 -0.044 0.000 0.759 62 D CB 0.864 41.606 40.800 -0.096 0.000 1.279 62 D HN -0.070 nan 8.370 nan 0.000 0.420 63 Y N -1.534 118.727 120.300 -0.064 0.000 2.687 63 Y HA 0.648 5.197 4.550 -0.002 0.000 0.338 63 Y C -2.191 173.678 175.900 -0.053 0.000 1.189 63 Y CA -1.054 57.008 58.100 -0.063 0.000 1.097 63 Y CB 0.671 39.084 38.460 -0.080 0.000 1.342 63 Y HN 0.198 nan 8.280 nan 0.000 0.461 64 V N 3.802 123.804 119.914 0.147 0.000 2.623 64 V HA 0.540 4.658 4.120 -0.004 0.000 0.304 64 V C -0.711 175.461 176.094 0.130 0.000 1.054 64 V CA -0.734 61.610 62.300 0.075 0.000 0.882 64 V CB 1.819 33.640 31.823 -0.004 0.000 1.002 64 V HN 0.731 nan 8.190 nan 0.000 0.424 65 I N 5.773 126.432 120.570 0.148 0.000 2.410 65 I HA 0.467 4.635 4.170 -0.004 0.000 0.286 65 I C -0.815 175.343 176.117 0.068 0.000 1.009 65 I CA -0.398 60.970 61.300 0.113 0.000 1.111 65 I CB 1.717 39.816 38.000 0.166 0.000 1.262 65 I HN 0.329 nan 8.210 nan 0.000 0.443 66 L N 6.475 127.719 121.223 0.033 0.000 2.280 66 L HA 0.424 4.762 4.340 -0.004 0.000 0.287 66 L C 0.053 176.944 176.870 0.035 0.000 1.023 66 L CA -0.354 54.502 54.840 0.026 0.000 0.819 66 L CB 1.495 43.556 42.059 0.003 0.000 1.212 66 L HN 0.606 nan 8.230 nan 0.000 0.420 67 E N 5.082 125.306 120.200 0.041 0.000 2.055 67 E HA 0.344 4.691 4.350 -0.004 0.000 0.274 67 E C -1.094 175.536 176.600 0.049 0.000 0.949 67 E CA -0.609 55.816 56.400 0.041 0.000 0.775 67 E CB 0.808 30.528 29.700 0.033 0.000 1.097 67 E HN 0.516 nan 8.360 nan 0.000 0.404 68 L N 7.662 128.928 121.223 0.072 0.000 2.268 68 L HA 0.376 4.714 4.340 -0.004 0.000 0.289 68 L C -1.906 175.003 176.870 0.066 0.000 1.064 68 L CA -2.149 52.755 54.840 0.107 0.000 0.824 68 L CB 0.489 42.677 42.059 0.215 0.000 1.202 68 L HN 0.404 nan 8.230 nan 0.000 0.433 69 P HA 0.031 nan 4.420 nan 0.000 0.267 69 P C -2.016 175.254 177.300 -0.051 0.000 1.200 69 P CA -1.181 61.913 63.100 -0.010 0.000 0.772 69 P CB 0.293 31.992 31.700 -0.002 0.000 0.855 70 P HA -0.238 nan 4.420 nan 0.000 0.218 70 P C 1.125 178.312 177.300 -0.187 0.000 1.146 70 P CA 1.548 64.520 63.100 -0.212 0.000 0.820 70 P CB 0.006 31.550 31.700 -0.259 0.000 0.778 71 D N -0.193 120.143 120.400 -0.107 0.000 2.097 71 D HA -0.120 4.518 4.640 -0.004 0.000 0.197 71 D C 1.970 178.237 176.300 -0.055 0.000 0.984 71 D CA 0.930 54.888 54.000 -0.071 0.000 0.826 71 D CB -0.412 40.369 40.800 -0.032 0.000 0.973 71 D HN -0.112 nan 8.370 nan 0.000 0.460 72 V N 0.783 120.682 119.914 -0.025 0.000 2.295 72 V HA -0.227 3.891 4.120 -0.004 0.000 0.246 72 V C 2.512 178.540 176.094 -0.111 0.000 1.049 72 V CA 1.440 63.747 62.300 0.013 0.000 1.024 72 V CB -0.557 31.340 31.823 0.124 0.000 0.648 72 V HN 0.320 nan 8.190 nan 0.000 0.447 73 I N 1.191 121.640 120.570 -0.201 0.000 2.335 73 I HA -0.158 4.010 4.170 -0.004 0.000 0.251 73 I C 2.401 178.360 176.117 -0.265 0.000 1.129 73 I CA 1.732 62.755 61.300 -0.461 0.000 1.402 73 I CB -0.783 37.029 38.000 -0.314 0.000 1.069 73 I HN 0.423 nan 8.210 nan 0.000 0.424 74 G N -0.715 107.997 108.800 -0.146 0.000 2.712 74 G HA2 -0.050 3.908 3.960 -0.004 0.000 0.212 74 G HA3 -0.050 3.908 3.960 -0.004 0.000 0.212 74 G C 1.141 176.039 174.900 -0.003 0.000 1.142 74 G CA 0.150 45.250 45.100 -0.001 0.000 0.789 74 G HN 0.334 nan 8.290 nan 0.000 0.535 75 S N 0.259 115.932 115.700 -0.046 0.000 2.624 75 S HA 0.215 4.683 4.470 -0.004 0.000 0.246 75 S C 0.629 175.220 174.600 -0.014 0.000 1.072 75 S CA -0.736 57.456 58.200 -0.013 0.000 1.045 75 S CB 0.151 63.353 63.200 0.004 0.000 0.851 75 S HN 0.622 nan 8.310 nan 0.000 0.480 76 R N 0.445 120.906 120.500 -0.065 0.000 2.531 76 R HA 0.453 4.791 4.340 -0.004 0.000 0.273 76 R C 0.572 176.888 176.300 0.025 0.000 1.070 76 R CA -0.500 55.582 56.100 -0.030 0.000 1.112 76 R CB 0.858 31.049 30.300 -0.181 0.000 1.049 76 R HN -0.055 nan 8.270 nan 0.000 0.508 77 E N 1.624 121.867 120.200 0.071 0.000 2.014 77 E HA 0.021 4.369 4.350 -0.004 0.000 0.190 77 E C 1.102 177.732 176.600 0.050 0.000 0.980 77 E CA 1.866 58.301 56.400 0.058 0.000 0.807 77 E CB -0.368 29.372 29.700 0.068 0.000 0.770 77 E HN 0.784 nan 8.360 nan 0.000 0.451 78 G N -0.870 107.974 108.800 0.073 0.000 2.829 78 G HA2 0.273 4.231 3.960 -0.004 0.000 0.173 78 G HA3 0.273 4.231 3.960 -0.004 0.000 0.173 78 G C -0.109 174.825 174.900 0.057 0.000 1.476 78 G CA 0.197 45.333 45.100 0.061 0.000 1.072 78 G HN 0.345 nan 8.290 nan 0.000 0.577 79 T N -1.691 112.901 114.554 0.063 0.000 2.849 79 T HA 0.266 4.614 4.350 -0.004 0.000 0.284 79 T C 1.557 176.321 174.700 0.108 0.000 1.004 79 T CA -0.172 61.960 62.100 0.053 0.000 1.021 79 T CB 1.385 70.278 68.868 0.041 0.000 1.013 79 T HN 0.475 nan 8.240 nan 0.000 0.527 80 L N 0.819 122.095 121.223 0.088 0.000 2.191 80 L HA -0.075 4.263 4.340 -0.004 0.000 0.212 80 L C 2.173 179.183 176.870 0.234 0.000 1.103 80 L CA 1.491 56.431 54.840 0.166 0.000 0.769 80 L CB -0.503 41.624 42.059 0.113 0.000 0.908 80 L HN 0.603 nan 8.230 nan 0.000 0.438 81 N N 0.243 119.032 118.700 0.148 0.000 2.142 81 N HA -0.188 4.550 4.740 -0.004 0.000 0.186 81 N C 1.623 177.221 175.510 0.147 0.000 1.023 81 N CA 1.758 54.888 53.050 0.133 0.000 0.852 81 N CB -0.203 38.336 38.487 0.088 0.000 0.998 81 N HN 0.569 nan 8.380 nan 0.000 0.424 82 E N 0.188 120.471 120.200 0.139 0.000 2.106 82 E HA -0.135 4.213 4.350 -0.004 0.000 0.192 82 E C 1.597 178.287 176.600 0.149 0.000 0.984 82 E CA 0.507 56.975 56.400 0.114 0.000 0.806 82 E CB -0.211 29.549 29.700 0.099 0.000 0.750 82 E HN 0.255 nan 8.360 nan 0.000 0.458 83 F N 2.296 122.287 119.950 0.069 0.000 2.134 83 F HA -0.157 4.367 4.527 -0.004 0.000 0.299 83 F C 1.922 177.796 175.800 0.124 0.000 1.097 83 F CA 1.540 59.594 58.000 0.090 0.000 1.264 83 F CB 0.054 39.114 39.000 0.100 0.000 1.001 83 F HN -0.093 nan 8.300 nan 0.000 0.479 84 E N -0.284 120.009 120.200 0.154 0.000 2.047 84 E HA -0.167 4.181 4.350 -0.004 0.000 0.191 84 E C 2.317 178.951 176.600 0.056 0.000 0.987 84 E CA 1.575 58.049 56.400 0.123 0.000 0.799 84 E CB -0.366 29.430 29.700 0.160 0.000 0.752 84 E HN 0.285 nan 8.360 nan 0.000 0.449 85 V N 1.486 121.393 119.914 -0.012 0.000 2.343 85 V HA -0.267 3.851 4.120 -0.004 0.000 0.247 85 V C 2.335 178.391 176.094 -0.063 0.000 1.051 85 V CA 1.984 64.204 62.300 -0.132 0.000 1.036 85 V CB -0.486 31.237 31.823 -0.166 0.000 0.654 85 V HN 0.288 nan 8.190 nan 0.000 0.451 86 E N 0.325 120.491 120.200 -0.058 0.000 2.077 86 E HA -0.230 4.118 4.350 -0.004 0.000 0.193 86 E C 1.998 178.561 176.600 -0.063 0.000 0.989 86 E CA 1.359 57.720 56.400 -0.066 0.000 0.800 86 E CB -0.069 29.589 29.700 -0.071 0.000 0.746 86 E HN 0.597 nan 8.360 nan 0.000 0.452 87 N N -0.462 118.172 118.700 -0.110 0.000 2.457 87 N HA -0.072 4.665 4.740 -0.004 0.000 0.180 87 N C 1.400 176.965 175.510 0.092 0.000 1.050 87 N CA 0.446 53.448 53.050 -0.080 0.000 0.906 87 N CB -0.045 38.279 38.487 -0.271 0.000 0.968 87 N HN 0.144 nan 8.380 nan 0.000 0.445 88 F N 1.888 121.803 119.950 -0.059 0.000 2.146 88 F HA -0.005 4.520 4.527 -0.005 0.000 0.298 88 F C 2.424 178.214 175.800 -0.017 0.000 1.096 88 F CA 0.613 58.614 58.000 0.002 0.000 1.275 88 F CB -0.634 38.391 39.000 0.042 0.000 1.008 88 F HN -0.020 nan 8.300 nan 0.000 0.480 89 A N -0.247 122.658 122.820 0.141 0.000 1.877 89 A HA -0.249 4.068 4.320 -0.004 0.000 0.216 89 A C 2.272 179.891 177.584 0.060 0.000 1.186 89 A CA 1.915 53.987 52.037 0.059 0.000 0.620 89 A CB -0.816 18.181 19.000 -0.006 0.000 0.822 89 A HN 0.336 nan 8.150 nan 0.000 0.443 90 K N -0.287 120.132 120.400 0.032 0.000 2.103 90 K HA -0.139 4.179 4.320 -0.004 0.000 0.207 90 K C 2.111 178.724 176.600 0.021 0.000 1.048 90 K CA 1.367 57.665 56.287 0.019 0.000 0.930 90 K CB -0.343 32.152 32.500 -0.009 0.000 0.716 90 K HN 0.379 nan 8.250 nan 0.000 0.444 91 A N 1.284 124.110 122.820 0.011 0.000 1.858 91 A HA -0.128 4.190 4.320 -0.004 0.000 0.216 91 A C 2.138 179.735 177.584 0.022 0.000 1.190 91 A CA 1.430 53.462 52.037 -0.008 0.000 0.617 91 A CB -0.707 18.254 19.000 -0.066 0.000 0.827 91 A HN 0.320 nan 8.150 nan 0.000 0.443 92 L N -0.178 121.088 121.223 0.072 0.000 2.042 92 L HA -0.208 4.130 4.340 -0.004 0.000 0.210 92 L C 2.008 178.986 176.870 0.180 0.000 1.076 92 L CA 1.301 56.234 54.840 0.155 0.000 0.749 92 L CB -0.666 41.554 42.059 0.269 0.000 0.893 92 L HN 0.366 nan 8.230 nan 0.000 0.432 93 N N -0.625 118.196 118.700 0.203 0.000 2.520 93 N HA -0.095 4.643 4.740 -0.004 0.000 0.185 93 N C 1.746 177.274 175.510 0.030 0.000 1.068 93 N CA 0.852 54.009 53.050 0.178 0.000 0.911 93 N CB 0.007 38.585 38.487 0.151 0.000 0.961 93 N HN 0.198 nan 8.380 nan 0.000 0.446 94 S N 0.170 115.869 115.700 -0.001 0.000 2.558 94 S HA 0.188 4.656 4.470 -0.004 0.000 0.217 94 S C 0.856 175.407 174.600 -0.081 0.000 0.975 94 S CA -0.222 57.956 58.200 -0.036 0.000 0.912 94 S CB 0.384 63.569 63.200 -0.026 0.000 0.776 94 S HN 0.213 nan 8.310 nan 0.000 0.526 95 L N 1.913 123.067 121.223 -0.114 0.000 2.461 95 L HA 0.117 4.454 4.340 -0.004 0.000 0.272 95 L C 1.419 178.177 176.870 -0.186 0.000 1.197 95 L CA 0.052 54.796 54.840 -0.160 0.000 0.836 95 L CB 0.542 42.484 42.059 -0.196 0.000 1.105 95 L HN 0.060 nan 8.230 nan 0.000 0.477 96 K N 1.501 121.803 120.400 -0.164 0.000 2.098 96 K HA 0.079 4.396 4.320 -0.004 0.000 0.203 96 K C -0.030 176.473 176.600 -0.162 0.000 1.051 96 K CA 0.618 56.817 56.287 -0.146 0.000 0.957 96 K CB 0.265 32.691 32.500 -0.124 0.000 0.738 96 K HN 0.319 nan 8.250 nan 0.000 0.447 97 V N 4.038 123.856 119.914 -0.161 0.000 2.353 97 V HA 0.090 4.208 4.120 -0.004 0.000 0.264 97 V C -0.212 175.749 176.094 -0.221 0.000 1.049 97 V CA -0.590 61.620 62.300 -0.150 0.000 0.896 97 V CB 0.863 32.626 31.823 -0.101 0.000 1.025 97 V HN 0.108 nan 8.190 nan 0.000 0.475 98 K N 7.212 127.439 120.400 -0.289 0.000 2.297 98 K HA 0.387 4.705 4.320 -0.004 0.000 0.286 98 K C -2.319 174.151 176.600 -0.217 0.000 1.053 98 K CA -1.721 54.272 56.287 -0.489 0.000 0.940 98 K CB 1.350 33.462 32.500 -0.646 0.000 1.019 98 K HN 0.389 nan 8.250 nan 0.000 0.475 99 P HA 0.205 nan 4.420 nan 0.000 0.281 99 P C -0.392 176.993 177.300 0.141 0.000 1.249 99 P CA -0.330 62.795 63.100 0.042 0.000 0.810 99 P CB 1.137 32.880 31.700 0.072 0.000 1.008 100 D N 0.000 120.449 120.400 0.081 0.000 2.240 100 D HA 0.060 4.698 4.640 -0.004 0.000 0.206 100 D C 0.343 176.655 176.300 0.021 0.000 0.963 100 D CA 1.081 55.120 54.000 0.065 0.000 0.863 100 D CB 0.385 41.207 40.800 0.037 0.000 0.973 100 D HN 0.115 nan 8.370 nan 0.000 0.501 101 V N 1.596 121.508 119.914 -0.005 0.000 2.638 101 V HA 0.388 4.505 4.120 -0.004 0.000 0.306 101 V C -0.340 175.660 176.094 -0.158 0.000 1.052 101 V CA -0.729 61.495 62.300 -0.126 0.000 0.885 101 V CB 2.676 34.408 31.823 -0.152 0.000 0.999 101 V HN -0.116 nan 8.190 nan 0.000 0.424 102 I N 4.441 124.854 120.570 -0.260 0.000 2.389 102 I HA 0.460 4.627 4.170 -0.004 0.000 0.288 102 I C -1.241 174.647 176.117 -0.382 0.000 0.999 102 I CA -0.535 60.658 61.300 -0.179 0.000 1.129 102 I CB 1.596 39.569 38.000 -0.044 0.000 1.288 102 I HN 0.514 nan 8.210 nan 0.000 0.444 103 Y N 5.092 125.327 120.300 -0.109 0.000 2.335 103 Y HA 0.667 5.216 4.550 -0.003 0.000 0.339 103 Y C 0.403 176.304 175.900 0.001 0.000 0.987 103 Y CA -0.571 57.403 58.100 -0.211 0.000 1.140 103 Y CB 1.619 39.773 38.460 -0.509 0.000 1.173 103 Y HN 0.578 nan 8.280 nan 0.000 0.486 104 A N 2.529 125.471 122.820 0.204 0.000 2.365 104 A HA 0.444 4.762 4.320 -0.004 0.000 0.318 104 A C -1.241 176.543 177.584 0.334 0.000 1.091 104 A CA -0.817 51.438 52.037 0.362 0.000 0.763 104 A CB 0.943 20.254 19.000 0.519 0.000 1.248 104 A HN 0.613 nan 8.150 nan 0.000 0.442 105 D N 2.145 122.749 120.400 0.340 0.000 2.325 105 D HA 0.468 5.105 4.640 -0.004 0.000 0.251 105 D C 0.089 176.374 176.300 -0.025 0.000 1.196 105 D CA 0.275 54.396 54.000 0.201 0.000 0.866 105 D CB 1.208 42.139 40.800 0.217 0.000 1.101 105 D HN 0.626 nan 8.370 nan 0.000 0.476 106 A N 3.526 126.245 122.820 -0.168 0.000 2.279 106 A HA 0.576 4.893 4.320 -0.004 0.000 0.306 106 A C 0.311 177.809 177.584 -0.143 0.000 1.300 106 A CA -0.593 51.139 52.037 -0.509 0.000 0.925 106 A CB 0.368 19.092 19.000 -0.460 0.000 1.152 106 A HN 0.600 nan 8.150 nan 0.000 0.544 107 A N 3.849 126.531 122.820 -0.230 0.000 2.666 107 A HA 0.470 4.788 4.320 -0.004 0.000 0.301 107 A C 0.034 177.587 177.584 -0.052 0.000 1.470 107 A CA -0.145 51.853 52.037 -0.065 0.000 1.159 107 A CB -0.987 17.989 19.000 -0.040 0.000 1.116 107 A HN 0.980 nan 8.150 nan 0.000 0.548 108 D N -0.540 119.833 120.400 -0.044 0.000 2.735 108 D HA -0.093 4.545 4.640 -0.004 0.000 0.235 108 D C -0.090 176.199 176.300 -0.018 0.000 1.175 108 D CA 1.575 55.490 54.000 -0.142 0.000 0.683 108 D CB -1.616 39.114 40.800 -0.117 0.000 1.008 108 D HN 1.140 nan 8.370 nan 0.000 0.416 109 V N -3.621 116.385 119.914 0.153 0.000 3.178 109 V HA 0.454 4.572 4.120 -0.004 0.000 0.302 109 V C -0.126 176.069 176.094 0.168 0.000 1.262 109 V CA -1.318 61.043 62.300 0.101 0.000 1.030 109 V CB 2.393 34.216 31.823 -0.000 0.000 1.074 109 V HN 0.082 nan 8.190 nan 0.000 0.438 110 D N 1.881 122.346 120.400 0.109 0.000 2.554 110 D HA -0.031 4.607 4.640 -0.004 0.000 0.251 110 D C 1.125 177.454 176.300 0.047 0.000 1.213 110 D CA 0.925 54.975 54.000 0.083 0.000 0.900 110 D CB 1.047 41.886 40.800 0.066 0.000 1.135 110 D HN 0.773 nan 8.370 nan 0.000 0.522 111 E N 3.275 123.445 120.200 -0.050 0.000 2.023 111 E HA -0.239 4.109 4.350 -0.004 0.000 0.196 111 E C 1.605 178.231 176.600 0.043 0.000 1.003 111 E CA 0.922 57.273 56.400 -0.082 0.000 0.809 111 E CB 0.029 29.613 29.700 -0.192 0.000 0.755 111 E HN 0.650 nan 8.360 nan 0.000 0.449 112 E N 0.950 121.164 120.200 0.023 0.000 2.085 112 E HA -0.251 4.097 4.350 -0.004 0.000 0.194 112 E C 2.260 178.878 176.600 0.031 0.000 0.994 112 E CA 1.006 57.421 56.400 0.024 0.000 0.801 112 E CB 0.010 29.717 29.700 0.011 0.000 0.743 112 E HN 0.041 nan 8.360 nan 0.000 0.453 113 R N -0.416 120.111 120.500 0.046 0.000 2.081 113 R HA -0.166 4.172 4.340 -0.004 0.000 0.235 113 R C 2.245 178.576 176.300 0.052 0.000 1.131 113 R CA 1.496 57.620 56.100 0.038 0.000 0.960 113 R CB -0.490 29.839 30.300 0.047 0.000 0.856 113 R HN 0.201 nan 8.270 nan 0.000 0.436 114 F N 0.992 120.907 119.950 -0.058 0.000 2.102 114 F HA -0.082 4.443 4.527 -0.003 0.000 0.298 114 F C 2.117 177.867 175.800 -0.083 0.000 1.105 114 F CA 1.592 59.543 58.000 -0.081 0.000 1.239 114 F CB -0.608 38.335 39.000 -0.095 0.000 0.991 114 F HN 0.146 nan 8.300 nan 0.000 0.474 115 A N 0.775 123.614 122.820 0.031 0.000 1.883 115 A HA -0.215 4.103 4.320 -0.004 0.000 0.217 115 A C 2.342 179.831 177.584 -0.158 0.000 1.186 115 A CA 1.931 53.920 52.037 -0.080 0.000 0.624 115 A CB -0.791 18.203 19.000 -0.010 0.000 0.822 115 A HN 0.471 nan 8.150 nan 0.000 0.444 116 R N -0.370 120.065 120.500 -0.108 0.000 2.096 116 R HA -0.127 4.211 4.340 -0.004 0.000 0.235 116 R C 2.111 178.323 176.300 -0.147 0.000 1.127 116 R CA 1.556 57.589 56.100 -0.111 0.000 0.968 116 R CB -0.346 29.912 30.300 -0.070 0.000 0.861 116 R HN 0.696 nan 8.270 nan 0.000 0.440 117 E N 0.584 120.679 120.200 -0.174 0.000 2.106 117 E HA -0.186 4.162 4.350 -0.004 0.000 0.192 117 E C 1.915 178.366 176.600 -0.250 0.000 0.984 117 E CA 0.806 57.093 56.400 -0.188 0.000 0.806 117 E CB -0.076 29.516 29.700 -0.180 0.000 0.750 117 E HN 0.093 nan 8.360 nan 0.000 0.458 118 L N 0.823 121.821 121.223 -0.375 0.000 2.027 118 L HA -0.016 4.322 4.340 -0.004 0.000 0.206 118 L C 2.227 178.947 176.870 -0.250 0.000 1.074 118 L CA 2.192 56.814 54.840 -0.362 0.000 0.745 118 L CB -0.986 40.771 42.059 -0.504 0.000 0.898 118 L HN 0.090 nan 8.230 nan 0.000 0.433 119 G N -1.128 107.531 108.800 -0.236 0.000 2.442 119 G HA2 -0.260 3.698 3.960 -0.004 0.000 0.219 119 G HA3 -0.260 3.698 3.960 -0.004 0.000 0.219 119 G C 1.415 176.190 174.900 -0.208 0.000 1.141 119 G CA 0.759 45.724 45.100 -0.225 0.000 0.763 119 G HN 0.561 nan 8.290 nan 0.000 0.554 120 E N -0.163 119.936 120.200 -0.169 0.000 2.418 120 E HA 0.002 4.350 4.350 -0.004 0.000 0.197 120 E C 2.338 178.862 176.600 -0.127 0.000 1.026 120 E CA 0.130 56.450 56.400 -0.134 0.000 0.862 120 E CB 0.040 29.676 29.700 -0.107 0.000 0.799 120 E HN 0.382 nan 8.360 nan 0.000 0.518 121 R N 0.085 120.499 120.500 -0.144 0.000 2.334 121 R HA 0.193 4.530 4.340 -0.004 0.000 0.212 121 R C 0.336 176.563 176.300 -0.123 0.000 0.897 121 R CA -0.128 55.904 56.100 -0.114 0.000 1.056 121 R CB 0.415 30.654 30.300 -0.102 0.000 1.046 121 R HN 0.036 nan 8.270 nan 0.000 0.513 122 L N 2.067 123.165 121.223 -0.209 0.000 2.397 122 L HA 0.126 4.464 4.340 -0.004 0.000 0.271 122 L C 0.993 177.730 176.870 -0.221 0.000 1.148 122 L CA 0.004 54.655 54.840 -0.315 0.000 0.825 122 L CB 0.707 42.325 42.059 -0.734 0.000 1.117 122 L HN 0.309 nan 8.230 nan 0.000 0.456 123 N N 1.860 120.532 118.700 -0.046 0.000 2.276 123 N HA 0.144 4.882 4.740 -0.004 0.000 0.212 123 N C -0.459 175.151 175.510 0.166 0.000 1.127 123 N CA -0.341 52.745 53.050 0.061 0.000 0.834 123 N CB 0.304 38.858 38.487 0.111 0.000 1.014 123 N HN 0.478 nan 8.380 nan 0.000 0.491 124 F N -1.576 118.356 119.950 -0.031 0.000 2.662 124 F HA 0.492 5.017 4.527 -0.004 0.000 0.312 124 F C -0.665 175.114 175.800 -0.034 0.000 1.113 124 F CA -1.586 56.397 58.000 -0.030 0.000 0.951 124 F CB 1.133 40.116 39.000 -0.029 0.000 1.344 124 F HN -0.197 nan 8.300 nan 0.000 0.462 125 E N 1.545 121.798 120.200 0.089 0.000 2.259 125 E HA 0.628 4.975 4.350 -0.004 0.000 0.281 125 E C -1.060 175.550 176.600 0.018 0.000 1.037 125 E CA -0.441 55.948 56.400 -0.019 0.000 0.854 125 E CB 1.021 30.732 29.700 0.018 0.000 1.051 125 E HN 1.072 nan 8.360 nan 0.000 0.409 126 A N 4.220 126.972 122.820 -0.113 0.000 2.583 126 A HA 0.285 4.603 4.320 -0.004 0.000 0.292 126 A C -1.421 176.086 177.584 -0.128 0.000 1.045 126 A CA -0.793 51.203 52.037 -0.068 0.000 0.672 126 A CB 1.442 20.436 19.000 -0.011 0.000 1.283 126 A HN 0.719 nan 8.150 nan 0.000 0.419 127 E N 1.007 121.139 120.200 -0.113 0.000 2.156 127 E HA 0.572 4.920 4.350 -0.004 0.000 0.279 127 E C -1.295 175.187 176.600 -0.197 0.000 0.965 127 E CA -0.468 55.846 56.400 -0.143 0.000 0.789 127 E CB 1.359 30.982 29.700 -0.129 0.000 1.098 127 E HN 0.460 nan 8.360 nan 0.000 0.397 128 V N 4.787 124.589 119.914 -0.186 0.000 2.427 128 V HA 0.326 4.444 4.120 -0.004 0.000 0.286 128 V C -0.308 175.671 176.094 -0.193 0.000 1.034 128 V CA -0.672 61.512 62.300 -0.193 0.000 0.893 128 V CB 1.631 33.362 31.823 -0.153 0.000 0.982 128 V HN 0.498 nan 8.190 nan 0.000 0.452 129 V N 3.935 123.696 119.914 -0.255 0.000 2.483 129 V HA 0.800 4.918 4.120 -0.004 0.000 0.297 129 V C 0.069 176.146 176.094 -0.028 0.000 1.027 129 V CA -0.490 61.700 62.300 -0.183 0.000 0.855 129 V CB 1.701 33.308 31.823 -0.361 0.000 0.995 129 V HN 0.988 nan 8.190 nan 0.000 0.424 130 A N 5.667 128.536 122.820 0.082 0.000 2.331 130 A HA 0.954 5.272 4.320 -0.004 0.000 0.320 130 A C -0.586 177.059 177.584 0.100 0.000 1.138 130 A CA -0.692 51.444 52.037 0.164 0.000 0.790 130 A CB 1.260 20.445 19.000 0.308 0.000 1.206 130 A HN 0.593 nan 8.150 nan 0.000 0.470 131 K N 1.496 121.975 120.400 0.132 0.000 2.477 131 K HA 0.395 4.713 4.320 -0.004 0.000 0.255 131 K C -1.039 175.565 176.600 0.008 0.000 0.952 131 K CA -0.791 55.530 56.287 0.057 0.000 0.826 131 K CB 1.219 33.874 32.500 0.259 0.000 1.331 131 K HN 0.817 nan 8.250 nan 0.000 0.437 132 H N 1.744 120.848 119.070 0.057 0.000 2.707 132 H HA 0.007 4.561 4.556 -0.004 0.000 0.359 132 H C 0.318 175.666 175.328 0.032 0.000 1.113 132 H CA 0.262 56.321 56.048 0.017 0.000 1.422 132 H CB 0.604 30.366 29.762 -0.000 0.000 1.443 132 H HN 0.488 nan 8.280 nan 0.000 0.591 133 K N -0.613 119.883 120.400 0.161 0.000 3.177 133 K HA -0.236 4.082 4.320 -0.004 0.000 0.266 133 K C 0.564 177.217 176.600 0.089 0.000 0.937 133 K CA 0.984 57.328 56.287 0.096 0.000 0.702 133 K CB -1.961 30.574 32.500 0.057 0.000 1.365 133 K HN 0.560 nan 8.250 nan 0.000 0.466 134 A N 1.319 124.228 122.820 0.149 0.000 2.070 134 A HA -0.214 4.104 4.320 -0.004 0.000 0.220 134 A C 1.978 179.676 177.584 0.190 0.000 1.159 134 A CA 1.431 53.608 52.037 0.233 0.000 0.656 134 A CB -0.373 18.862 19.000 0.391 0.000 0.800 134 A HN 0.806 nan 8.150 nan 0.000 0.453 135 D N 0.024 120.505 120.400 0.133 0.000 2.264 135 D HA -0.144 4.494 4.640 -0.004 0.000 0.208 135 D C 0.466 176.792 176.300 0.044 0.000 0.966 135 D CA 1.243 55.303 54.000 0.099 0.000 0.864 135 D CB -0.429 40.423 40.800 0.086 0.000 0.933 135 D HN 0.391 nan 8.370 nan 0.000 0.499 136 D N -0.258 120.147 120.400 0.008 0.000 2.367 136 D HA 0.169 4.807 4.640 -0.004 0.000 0.207 136 D C 2.130 178.367 176.300 -0.105 0.000 1.034 136 D CA 0.015 53.995 54.000 -0.034 0.000 0.861 136 D CB 0.615 41.398 40.800 -0.029 0.000 0.943 136 D HN 0.357 nan 8.370 nan 0.000 0.515 137 I N -0.741 119.718 120.570 -0.186 0.000 2.512 137 I HA 0.007 4.175 4.170 -0.004 0.000 0.247 137 I C 0.179 175.966 176.117 -0.551 0.000 1.094 137 I CA 0.480 61.503 61.300 -0.463 0.000 1.427 137 I CB 0.177 37.718 38.000 -0.766 0.000 1.149 137 I HN -0.239 nan 8.210 nan 0.000 0.438 138 F N 1.277 121.187 119.950 -0.067 0.000 2.388 138 F HA 0.339 4.865 4.527 -0.003 0.000 0.358 138 F C -1.778 173.967 175.800 -0.091 0.000 1.122 138 F CA -2.189 55.725 58.000 -0.144 0.000 1.056 138 F CB 0.489 39.330 39.000 -0.265 0.000 1.155 138 F HN -0.274 nan 8.300 nan 0.000 0.461 139 P HA -0.224 nan 4.420 nan 0.000 0.216 139 P C 1.999 179.325 177.300 0.044 0.000 1.153 139 P CA 1.069 64.189 63.100 0.033 0.000 0.858 139 P CB 0.281 31.987 31.700 0.009 0.000 0.789 140 V N -0.434 119.506 119.914 0.043 0.000 2.392 140 V HA -0.204 3.914 4.120 -0.004 0.000 0.249 140 V C 2.081 178.217 176.094 0.071 0.000 1.059 140 V CA 1.927 64.252 62.300 0.042 0.000 1.051 140 V CB -0.800 31.044 31.823 0.034 0.000 0.658 140 V HN -0.077 nan 8.190 nan 0.000 0.455 141 V N -0.652 119.334 119.914 0.121 0.000 2.488 141 V HA -0.149 3.969 4.120 -0.004 0.000 0.246 141 V C 2.658 178.815 176.094 0.104 0.000 1.046 141 V CA 2.023 64.410 62.300 0.145 0.000 1.053 141 V CB -0.471 31.497 31.823 0.241 0.000 0.679 141 V HN 0.657 nan 8.190 nan 0.000 0.458 142 S N 0.409 116.162 115.700 0.088 0.000 2.383 142 S HA -0.206 4.262 4.470 -0.004 0.000 0.229 142 S C 2.135 176.758 174.600 0.038 0.000 1.030 142 S CA 1.738 59.972 58.200 0.058 0.000 1.002 142 S CB -0.290 62.933 63.200 0.038 0.000 0.829 142 S HN 0.602 nan 8.310 nan 0.000 0.467 143 A N 1.469 124.303 122.820 0.024 0.000 1.877 143 A HA 0.201 4.519 4.320 -0.004 0.000 0.216 143 A C 2.531 180.105 177.584 -0.017 0.000 1.186 143 A CA 1.912 53.943 52.037 -0.010 0.000 0.620 143 A CB -1.522 17.460 19.000 -0.029 0.000 0.822 143 A HN 0.815 nan 8.150 nan 0.000 0.443 144 A N -0.751 122.071 122.820 0.004 0.000 1.908 144 A HA -0.153 4.164 4.320 -0.004 0.000 0.218 144 A C 2.490 180.086 177.584 0.021 0.000 1.181 144 A CA 2.303 54.340 52.037 0.000 0.000 0.627 144 A CB -1.094 17.915 19.000 0.016 0.000 0.818 144 A HN 0.602 nan 8.150 nan 0.000 0.445 145 S N -0.535 115.192 115.700 0.045 0.000 2.383 145 S HA -0.147 4.320 4.470 -0.004 0.000 0.229 145 S C 1.857 176.495 174.600 0.065 0.000 1.030 145 S CA 1.555 59.790 58.200 0.060 0.000 1.002 145 S CB -0.556 62.685 63.200 0.068 0.000 0.829 145 S HN 0.494 nan 8.310 nan 0.000 0.467 146 I N 1.131 121.738 120.570 0.062 0.000 2.315 146 I HA -0.140 4.027 4.170 -0.004 0.000 0.248 146 I C 2.085 178.309 176.117 0.179 0.000 1.117 146 I CA 0.928 62.285 61.300 0.097 0.000 1.404 146 I CB -0.277 37.771 38.000 0.080 0.000 1.071 146 I HN 0.317 nan 8.210 nan 0.000 0.419 147 L N 0.392 121.699 121.223 0.140 0.000 2.093 147 L HA -0.153 4.185 4.340 -0.004 0.000 0.208 147 L C 2.863 179.864 176.870 0.218 0.000 1.085 147 L CA 1.287 56.288 54.840 0.270 0.000 0.755 147 L CB -0.902 41.148 42.059 -0.015 0.000 0.904 147 L HN 0.233 nan 8.230 nan 0.000 0.435 148 A N 0.754 123.639 122.820 0.108 0.000 1.873 148 A HA -0.243 4.075 4.320 -0.004 0.000 0.215 148 A C 2.338 179.964 177.584 0.070 0.000 1.186 148 A CA 1.967 54.050 52.037 0.077 0.000 0.616 148 A CB -0.390 18.642 19.000 0.053 0.000 0.823 148 A HN 0.270 nan 8.150 nan 0.000 0.442 149 K N -0.042 120.401 120.400 0.072 0.000 2.009 149 K HA -0.111 4.207 4.320 -0.004 0.000 0.210 149 K C 1.684 178.295 176.600 0.017 0.000 1.049 149 K CA 2.132 58.450 56.287 0.053 0.000 0.929 149 K CB -0.842 31.691 32.500 0.056 0.000 0.714 149 K HN 0.138 nan 8.250 nan 0.000 0.440 150 V N 0.848 120.764 119.914 0.004 0.000 2.287 150 V HA -0.286 3.832 4.120 -0.004 0.000 0.248 150 V C 2.198 178.200 176.094 -0.154 0.000 1.053 150 V CA 2.455 64.678 62.300 -0.128 0.000 1.027 150 V CB -0.833 30.793 31.823 -0.327 0.000 0.646 150 V HN 0.536 nan 8.190 nan 0.000 0.447 151 T N -0.677 113.828 114.554 -0.081 0.000 2.788 151 T HA -0.190 4.158 4.350 -0.004 0.000 0.268 151 T C 2.132 176.813 174.700 -0.032 0.000 1.044 151 T CA 1.165 63.234 62.100 -0.051 0.000 1.139 151 T CB -0.256 68.633 68.868 0.036 0.000 0.867 151 T HN 0.214 nan 8.240 nan 0.000 0.454 152 R N 1.198 121.692 120.500 -0.010 0.000 2.066 152 R HA -0.083 4.254 4.340 -0.004 0.000 0.232 152 R C 1.798 178.085 176.300 -0.020 0.000 1.131 152 R CA 1.412 57.510 56.100 -0.004 0.000 0.955 152 R CB -0.621 29.694 30.300 0.025 0.000 0.851 152 R HN 0.360 nan 8.270 nan 0.000 0.432 153 D N -0.055 120.327 120.400 -0.029 0.000 2.144 153 D HA -0.116 4.522 4.640 -0.004 0.000 0.199 153 D C 2.074 178.340 176.300 -0.057 0.000 0.984 153 D CA 0.963 54.940 54.000 -0.038 0.000 0.834 153 D CB -0.124 40.650 40.800 -0.043 0.000 0.955 153 D HN 0.208 nan 8.370 nan 0.000 0.465 154 R N 0.566 121.018 120.500 -0.079 0.000 2.092 154 R HA 0.010 4.348 4.340 -0.004 0.000 0.231 154 R C 2.261 178.528 176.300 -0.054 0.000 1.119 154 R CA 1.110 57.161 56.100 -0.081 0.000 0.970 154 R CB -0.162 30.072 30.300 -0.111 0.000 0.864 154 R HN 0.090 nan 8.270 nan 0.000 0.440 155 A N 0.596 123.389 122.820 -0.045 0.000 1.877 155 A HA -0.112 4.206 4.320 -0.004 0.000 0.216 155 A C 2.318 179.878 177.584 -0.041 0.000 1.186 155 A CA 1.337 53.353 52.037 -0.036 0.000 0.620 155 A CB -0.602 18.379 19.000 -0.032 0.000 0.822 155 A HN 0.111 nan 8.150 nan 0.000 0.443 156 V N -0.003 119.883 119.914 -0.047 0.000 2.392 156 V HA -0.238 3.880 4.120 -0.004 0.000 0.249 156 V C 2.616 178.679 176.094 -0.052 0.000 1.059 156 V CA 2.428 64.694 62.300 -0.056 0.000 1.051 156 V CB -0.729 31.066 31.823 -0.047 0.000 0.658 156 V HN 0.599 nan 8.190 nan 0.000 0.455 157 E N 0.779 120.952 120.200 -0.045 0.000 2.077 157 E HA -0.171 4.177 4.350 -0.004 0.000 0.193 157 E C 2.373 178.952 176.600 -0.034 0.000 0.989 157 E CA 1.961 58.336 56.400 -0.041 0.000 0.800 157 E CB -0.402 29.271 29.700 -0.044 0.000 0.746 157 E HN 0.615 nan 8.360 nan 0.000 0.452 158 K N 0.492 120.875 120.400 -0.029 0.000 2.097 158 K HA -0.046 4.272 4.320 -0.004 0.000 0.206 158 K C 2.242 178.844 176.600 0.002 0.000 1.049 158 K CA 1.459 57.736 56.287 -0.017 0.000 0.933 158 K CB -1.017 31.475 32.500 -0.013 0.000 0.717 158 K HN 0.208 nan 8.250 nan 0.000 0.442 159 L N 0.110 121.338 121.223 0.008 0.000 2.093 159 L HA -0.135 4.203 4.340 -0.004 0.000 0.208 159 L C 2.747 179.647 176.870 0.051 0.000 1.085 159 L CA 1.347 56.227 54.840 0.067 0.000 0.755 159 L CB -0.154 41.902 42.059 -0.005 0.000 0.904 159 L HN 0.349 nan 8.230 nan 0.000 0.435 160 K N 0.189 120.573 120.400 -0.028 0.000 2.097 160 K HA -0.186 4.131 4.320 -0.004 0.000 0.206 160 K C 1.930 178.516 176.600 -0.022 0.000 1.049 160 K CA 1.413 57.670 56.287 -0.050 0.000 0.933 160 K CB -0.080 32.385 32.500 -0.058 0.000 0.717 160 K HN 0.391 nan 8.250 nan 0.000 0.442 161 E N 0.415 120.603 120.200 -0.021 0.000 2.204 161 E HA -0.210 4.138 4.350 -0.004 0.000 0.195 161 E C 1.969 178.542 176.600 -0.044 0.000 0.990 161 E CA 0.950 57.335 56.400 -0.026 0.000 0.821 161 E CB 0.111 29.795 29.700 -0.026 0.000 0.750 161 E HN 0.366 nan 8.360 nan 0.000 0.477 162 E N -0.199 119.965 120.200 -0.060 0.000 2.099 162 E HA -0.083 4.265 4.350 -0.004 0.000 0.191 162 E C 1.146 177.576 176.600 -0.282 0.000 0.962 162 E CA 0.496 56.780 56.400 -0.192 0.000 0.826 162 E CB 0.172 29.712 29.700 -0.267 0.000 0.788 162 E HN 0.271 nan 8.360 nan 0.000 0.461 163 Y N -0.268 120.019 120.300 -0.022 0.000 2.458 163 Y HA 0.314 4.861 4.550 -0.004 0.000 0.254 163 Y C 1.043 176.949 175.900 0.010 0.000 1.120 163 Y CA 0.364 58.483 58.100 0.032 0.000 1.282 163 Y CB 1.438 39.878 38.460 -0.033 0.000 1.109 163 Y HN 0.273 nan 8.280 nan 0.000 0.526 164 G N 0.665 109.500 108.800 0.058 0.000 2.472 164 G HA2 -0.247 3.711 3.960 -0.004 0.000 0.205 164 G HA3 -0.247 3.711 3.960 -0.004 0.000 0.205 164 G C -1.021 173.832 174.900 -0.078 0.000 1.270 164 G CA -0.776 44.339 45.100 0.025 0.000 0.974 164 G HN 0.064 nan 8.290 nan 0.000 0.542 165 E N 0.901 121.076 120.200 -0.042 0.000 2.081 165 E HA 0.401 4.749 4.350 -0.004 0.000 0.270 165 E C 1.612 178.097 176.600 -0.192 0.000 1.180 165 E CA 0.500 56.854 56.400 -0.077 0.000 0.926 165 E CB -0.237 29.464 29.700 0.001 0.000 1.035 165 E HN 0.883 nan 8.360 nan 0.000 0.418 166 I N 1.724 122.090 120.570 -0.340 0.000 3.968 166 I HA 0.461 4.628 4.170 -0.004 0.000 0.328 166 I C 1.075 177.100 176.117 -0.153 0.000 1.290 166 I CA 0.074 61.067 61.300 -0.512 0.000 1.163 166 I CB -0.170 37.387 38.000 -0.738 0.000 1.024 166 I HN 0.571 nan 8.210 nan 0.000 0.413 167 G N 2.438 111.192 108.800 -0.078 0.000 2.584 167 G HA2 -0.329 3.629 3.960 -0.004 0.000 0.229 167 G HA3 -0.329 3.629 3.960 -0.004 0.000 0.229 167 G C 0.598 175.499 174.900 0.002 0.000 1.320 167 G CA 0.374 45.471 45.100 -0.005 0.000 0.891 167 G HN 0.603 nan 8.290 nan 0.000 0.573 168 S N -0.767 114.970 115.700 0.061 0.000 2.461 168 S HA 0.377 4.845 4.470 -0.004 0.000 0.228 168 S C 2.390 177.054 174.600 0.107 0.000 1.005 168 S CA 1.649 59.921 58.200 0.119 0.000 0.942 168 S CB 0.286 63.613 63.200 0.211 0.000 0.776 168 S HN 2.901 nan 8.310 nan 0.000 0.514 169 G N -0.580 108.251 108.800 0.050 0.000 2.195 169 G HA2 -0.217 3.741 3.960 -0.004 0.000 0.224 169 G HA3 -0.217 3.741 3.960 -0.004 0.000 0.224 169 G C -0.156 174.670 174.900 -0.123 0.000 0.990 169 G CA -0.045 45.010 45.100 -0.076 0.000 0.639 169 G HN 0.518 nan 8.290 nan 0.000 0.514 170 Y N 1.265 121.567 120.300 0.003 0.000 2.299 170 Y HA 0.405 4.954 4.550 -0.001 0.000 0.326 170 Y C -0.381 175.543 175.900 0.039 0.000 1.164 170 Y CA -1.300 56.818 58.100 0.029 0.000 1.234 170 Y CB 1.227 39.706 38.460 0.032 0.000 1.219 170 Y HN -0.040 nan 8.280 nan 0.000 0.497 171 P HA -0.141 nan 4.420 nan 0.000 0.223 171 P C 0.585 177.957 177.300 0.119 0.000 1.144 171 P CA 1.404 64.584 63.100 0.134 0.000 0.783 171 P CB 0.349 32.133 31.700 0.140 0.000 0.771 172 S N -1.077 114.707 115.700 0.140 0.000 2.575 172 S HA 0.019 4.486 4.470 -0.004 0.000 0.215 172 S C 0.713 175.361 174.600 0.079 0.000 0.966 172 S CA -0.079 58.175 58.200 0.089 0.000 0.911 172 S CB -0.477 62.763 63.200 0.066 0.000 0.780 172 S HN 0.163 nan 8.310 nan 0.000 0.514 173 D N 1.943 122.407 120.400 0.107 0.000 2.316 173 D HA 0.219 4.856 4.640 -0.004 0.000 0.245 173 D C -1.914 174.435 176.300 0.083 0.000 1.171 173 D CA -2.277 51.777 54.000 0.090 0.000 0.856 173 D CB 1.520 42.388 40.800 0.114 0.000 1.090 173 D HN -0.051 nan 8.370 nan 0.000 0.476 174 P HA -0.102 nan 4.420 nan 0.000 0.215 174 P C 1.147 178.499 177.300 0.086 0.000 1.153 174 P CA 1.210 64.351 63.100 0.068 0.000 0.853 174 P CB 0.295 32.028 31.700 0.053 0.000 0.788 175 R N -1.135 119.416 120.500 0.084 0.000 2.081 175 R HA -0.074 4.264 4.340 -0.004 0.000 0.235 175 R C 2.200 178.589 176.300 0.148 0.000 1.131 175 R CA 1.777 57.938 56.100 0.102 0.000 0.960 175 R CB -1.525 28.818 30.300 0.072 0.000 0.856 175 R HN 0.209 nan 8.270 nan 0.000 0.436 176 T N 0.667 115.301 114.554 0.132 0.000 2.737 176 T HA -0.078 4.270 4.350 -0.004 0.000 0.265 176 T C 1.827 176.643 174.700 0.194 0.000 1.038 176 T CA 1.073 63.273 62.100 0.168 0.000 1.144 176 T CB -0.080 68.854 68.868 0.111 0.000 0.866 176 T HN 0.260 nan 8.240 nan 0.000 0.434 177 R N 0.825 121.405 120.500 0.133 0.000 2.081 177 R HA 0.008 4.346 4.340 -0.004 0.000 0.235 177 R C 2.811 179.187 176.300 0.128 0.000 1.131 177 R CA 1.304 57.470 56.100 0.110 0.000 0.960 177 R CB -0.501 29.848 30.300 0.083 0.000 0.856 177 R HN 0.355 nan 8.270 nan 0.000 0.436 178 A N 1.096 124.000 122.820 0.140 0.000 1.877 178 A HA -0.216 4.102 4.320 -0.004 0.000 0.216 178 A C 1.972 179.666 177.584 0.185 0.000 1.186 178 A CA 1.350 53.472 52.037 0.142 0.000 0.620 178 A CB -0.723 18.357 19.000 0.133 0.000 0.822 178 A HN 0.408 nan 8.150 nan 0.000 0.443 179 F N 0.755 120.770 119.950 0.107 0.000 2.095 179 F HA -0.174 4.352 4.527 -0.003 0.000 0.298 179 F C 1.850 177.772 175.800 0.203 0.000 1.104 179 F CA 1.836 59.919 58.000 0.138 0.000 1.232 179 F CB -0.414 38.641 39.000 0.092 0.000 0.987 179 F HN 0.145 nan 8.300 nan 0.000 0.475 180 L N 0.069 121.227 121.223 -0.107 0.000 2.046 180 L HA -0.189 4.149 4.340 -0.004 0.000 0.208 180 L C 2.477 179.438 176.870 0.152 0.000 1.077 180 L CA 1.763 56.567 54.840 -0.060 0.000 0.747 180 L CB -0.836 41.275 42.059 0.085 0.000 0.896 180 L HN 0.194 nan 8.230 nan 0.000 0.432 181 E N 0.091 120.369 120.200 0.129 0.000 2.051 181 E HA -0.202 4.146 4.350 -0.004 0.000 0.192 181 E C 1.978 178.637 176.600 0.098 0.000 0.991 181 E CA 1.296 57.771 56.400 0.124 0.000 0.799 181 E CB -0.096 29.658 29.700 0.091 0.000 0.748 181 E HN 0.488 nan 8.360 nan 0.000 0.449 182 N N 0.223 118.963 118.700 0.067 0.000 2.120 182 N HA -0.183 4.555 4.740 -0.004 0.000 0.188 182 N C 1.734 177.258 175.510 0.025 0.000 1.024 182 N CA 0.970 54.048 53.050 0.048 0.000 0.852 182 N CB -0.482 38.052 38.487 0.078 0.000 1.003 182 N HN 0.223 nan 8.380 nan 0.000 0.424 183 Y N 0.739 120.976 120.300 -0.104 0.000 2.128 183 Y HA -0.279 4.269 4.550 -0.004 0.000 0.284 183 Y C 2.495 178.419 175.900 0.040 0.000 1.154 183 Y CA 1.567 59.654 58.100 -0.021 0.000 1.149 183 Y CB -0.613 37.676 38.460 -0.285 0.000 0.976 183 Y HN 0.052 nan 8.280 nan 0.000 0.505 184 Y N 0.736 121.010 120.300 -0.044 0.000 2.224 184 Y HA -0.256 4.292 4.550 -0.004 0.000 0.289 184 Y C 2.783 178.552 175.900 -0.218 0.000 1.146 184 Y CA 2.025 59.966 58.100 -0.265 0.000 1.182 184 Y CB -0.382 37.733 38.460 -0.576 0.000 0.983 184 Y HN 0.061 nan 8.280 nan 0.000 0.524 185 R N 0.415 120.906 120.500 -0.015 0.000 2.096 185 R HA -0.168 4.170 4.340 -0.004 0.000 0.235 185 R C 1.752 177.920 176.300 -0.221 0.000 1.127 185 R CA 2.089 58.145 56.100 -0.074 0.000 0.968 185 R CB -0.163 30.123 30.300 -0.024 0.000 0.861 185 R HN 0.479 nan 8.270 nan 0.000 0.440 186 E N -1.592 118.409 120.200 -0.332 0.000 2.400 186 E HA -0.047 4.301 4.350 -0.004 0.000 0.195 186 E C 1.103 177.257 176.600 -0.743 0.000 1.012 186 E CA 0.375 56.461 56.400 -0.524 0.000 0.875 186 E CB 0.376 29.706 29.700 -0.616 0.000 0.859 186 E HN 0.537 nan 8.360 nan 0.000 0.498 187 H N -1.193 117.619 119.070 -0.429 0.000 2.885 187 H HA 0.191 4.745 4.556 -0.004 0.000 0.260 187 H C 1.408 176.492 175.328 -0.407 0.000 0.985 187 H CA 0.844 56.645 56.048 -0.411 0.000 1.210 187 H CB 1.582 31.029 29.762 -0.526 0.000 1.466 187 H HN 0.298 nan 8.280 nan 0.000 0.493 188 G N 1.761 110.247 108.800 -0.524 0.000 2.179 188 G HA2 -0.264 3.694 3.960 -0.004 0.000 0.260 188 G HA3 -0.264 3.694 3.960 -0.004 0.000 0.260 188 G C 0.167 174.544 174.900 -0.872 0.000 0.977 188 G CA 0.731 45.413 45.100 -0.695 0.000 0.641 188 G HN 0.594 nan 8.290 nan 0.000 0.533 189 E N -1.355 118.415 120.200 -0.717 0.000 2.439 189 E HA 0.684 5.032 4.350 -0.004 0.000 0.279 189 E C -0.958 175.614 176.600 -0.046 0.000 1.077 189 E CA -1.413 54.789 56.400 -0.331 0.000 0.849 189 E CB 0.654 30.320 29.700 -0.056 0.000 1.408 189 E HN 0.100 nan 8.360 nan 0.000 0.457 190 F N 0.937 121.071 119.950 0.308 0.000 2.378 190 F HA 0.436 4.961 4.527 -0.004 0.000 0.325 190 F C -1.708 174.130 175.800 0.063 0.000 1.097 190 F CA -1.789 56.346 58.000 0.225 0.000 1.079 190 F CB 0.879 39.939 39.000 0.101 0.000 1.240 190 F HN 0.264 nan 8.300 nan 0.000 0.519 191 P HA 0.078 nan 4.420 nan 0.000 0.274 191 P C -2.451 174.760 177.300 -0.149 0.000 1.237 191 P CA -1.507 61.390 63.100 -0.338 0.000 0.793 191 P CB 0.221 31.270 31.700 -1.085 0.000 0.977 192 P HA 0.099 nan 4.420 nan 0.000 0.249 192 P C 0.548 177.793 177.300 -0.092 0.000 1.686 192 P CA 0.371 63.451 63.100 -0.034 0.000 0.873 192 P CB -0.976 30.743 31.700 0.033 0.000 1.828 193 I N -2.662 117.797 120.570 -0.186 0.000 4.390 193 I HA 0.195 4.362 4.170 -0.004 0.000 0.334 193 I C 0.098 176.077 176.117 -0.229 0.000 1.379 193 I CA -0.687 60.487 61.300 -0.210 0.000 1.197 193 I CB 0.959 38.770 38.000 -0.314 0.000 1.396 193 I HN -0.248 nan 8.210 nan 0.000 0.511 194 V N -0.335 119.445 119.914 -0.223 0.000 2.732 194 V HA 0.588 4.706 4.120 -0.004 0.000 0.310 194 V C 0.138 176.044 176.094 -0.312 0.000 1.053 194 V CA -0.713 61.412 62.300 -0.293 0.000 0.957 194 V CB 1.545 33.175 31.823 -0.321 0.000 1.018 194 V HN 0.263 nan 8.190 nan 0.000 0.452 195 R N 2.148 122.360 120.500 -0.479 0.000 2.325 195 R HA 0.432 4.770 4.340 -0.004 0.000 0.323 195 R C 0.558 176.713 176.300 -0.242 0.000 1.177 195 R CA 0.021 55.807 56.100 -0.524 0.000 1.018 195 R CB 0.300 29.871 30.300 -1.215 0.000 1.070 195 R HN 0.953 nan 8.270 nan 0.000 0.495 196 K N 1.314 121.650 120.400 -0.106 0.000 2.527 196 K HA 0.183 4.500 4.320 -0.004 0.000 0.278 196 K C 1.276 177.942 176.600 0.110 0.000 0.981 196 K CA 0.545 56.837 56.287 0.007 0.000 1.009 196 K CB -0.176 32.335 32.500 0.018 0.000 0.895 196 K HN 0.816 nan 8.250 nan 0.000 0.493 197 G N 0.151 109.028 108.800 0.128 0.000 2.345 197 G HA2 -0.199 3.759 3.960 -0.004 0.000 0.218 197 G HA3 -0.199 3.759 3.960 -0.004 0.000 0.218 197 G C 0.536 175.551 174.900 0.193 0.000 1.058 197 G CA 0.074 45.263 45.100 0.149 0.000 0.632 197 G HN 0.862 nan 8.290 nan 0.000 0.508 198 W N 2.328 123.571 121.300 -0.096 0.000 2.314 198 W HA 0.181 4.838 4.660 -0.005 0.000 0.339 198 W C 1.587 178.047 176.519 -0.097 0.000 1.293 198 W CA 0.849 58.132 57.345 -0.103 0.000 1.288 198 W CB 0.476 29.854 29.460 -0.136 0.000 1.186 198 W HN 0.304 nan 8.180 nan 0.000 0.566 199 K N 1.249 121.644 120.400 -0.008 0.000 2.283 199 K HA -0.137 4.181 4.320 -0.004 0.000 0.202 199 K C 1.816 178.418 176.600 0.004 0.000 1.048 199 K CA 1.459 57.733 56.287 -0.021 0.000 0.948 199 K CB 0.157 32.612 32.500 -0.075 0.000 0.742 199 K HN 0.396 nan 8.250 nan 0.000 0.458 200 T N 1.598 116.176 114.554 0.040 0.000 2.788 200 T HA -0.116 4.232 4.350 -0.004 0.000 0.268 200 T C 1.631 176.294 174.700 -0.061 0.000 1.044 200 T CA 1.173 63.283 62.100 0.016 0.000 1.139 200 T CB -0.067 68.839 68.868 0.063 0.000 0.867 200 T HN 0.183 nan 8.240 nan 0.000 0.454 201 L N 0.413 121.554 121.223 -0.137 0.000 2.056 201 L HA -0.066 4.272 4.340 -0.004 0.000 0.207 201 L C 2.632 179.503 176.870 0.002 0.000 1.078 201 L CA 1.107 55.748 54.840 -0.332 0.000 0.749 201 L CB -0.482 41.301 42.059 -0.461 0.000 0.901 201 L HN 0.134 nan 8.230 nan 0.000 0.433 202 K N 0.612 121.023 120.400 0.018 0.000 2.026 202 K HA -0.153 4.164 4.320 -0.004 0.000 0.208 202 K C 2.134 178.741 176.600 0.011 0.000 1.048 202 K CA 1.373 57.681 56.287 0.035 0.000 0.929 202 K CB 0.022 32.536 32.500 0.023 0.000 0.713 202 K HN -0.020 nan 8.250 nan 0.000 0.439 203 K N 0.449 120.851 120.400 0.003 0.000 2.097 203 K HA -0.057 4.261 4.320 -0.004 0.000 0.206 203 K C 2.229 178.829 176.600 -0.001 0.000 1.049 203 K CA 1.398 57.685 56.287 -0.000 0.000 0.933 203 K CB -0.423 32.078 32.500 0.001 0.000 0.717 203 K HN 0.284 nan 8.250 nan 0.000 0.442 204 I N 0.987 121.568 120.570 0.018 0.000 2.252 204 I HA -0.222 3.946 4.170 -0.004 0.000 0.245 204 I C 2.380 178.455 176.117 -0.070 0.000 1.102 204 I CA 1.015 62.336 61.300 0.035 0.000 1.385 204 I CB -0.371 37.704 38.000 0.125 0.000 1.064 204 I HN 0.040 nan 8.210 nan 0.000 0.414 205 A N 0.560 123.296 122.820 -0.139 0.000 1.933 205 A HA -0.226 4.091 4.320 -0.004 0.000 0.218 205 A C 2.167 179.601 177.584 -0.250 0.000 1.175 205 A CA 1.694 53.386 52.037 -0.576 0.000 0.628 205 A CB -0.541 18.158 19.000 -0.503 0.000 0.814 205 A HN 0.454 nan 8.150 nan 0.000 0.444 206 E N -0.493 119.648 120.200 -0.098 0.000 2.072 206 E HA -0.184 4.164 4.350 -0.004 0.000 0.191 206 E C 2.085 178.671 176.600 -0.023 0.000 0.985 206 E CA 1.261 57.639 56.400 -0.036 0.000 0.801 206 E CB -0.139 29.553 29.700 -0.014 0.000 0.750 206 E HN 0.687 nan 8.360 nan 0.000 0.452 207 K N 1.059 121.444 120.400 -0.026 0.000 2.057 207 K HA -0.142 4.176 4.320 -0.004 0.000 0.207 207 K C 2.053 178.654 176.600 0.003 0.000 1.049 207 K CA 1.141 57.425 56.287 -0.005 0.000 0.931 207 K CB 0.055 32.557 32.500 0.003 0.000 0.714 207 K HN -0.036 nan 8.250 nan 0.000 0.440 208 V N 1.815 121.725 119.914 -0.007 0.000 2.453 208 V HA -0.160 3.957 4.120 -0.004 0.000 0.247 208 V C 2.210 178.340 176.094 0.059 0.000 1.048 208 V CA 1.625 63.949 62.300 0.041 0.000 1.049 208 V CB -0.334 31.550 31.823 0.102 0.000 0.672 208 V HN 0.350 nan 8.190 nan 0.000 0.457 209 E N 0.306 120.542 120.200 0.060 0.000 2.153 209 E HA -0.149 4.199 4.350 -0.004 0.000 0.194 209 E C 2.404 179.024 176.600 0.033 0.000 0.988 209 E CA 1.424 57.863 56.400 0.065 0.000 0.811 209 E CB -0.338 29.401 29.700 0.065 0.000 0.746 209 E HN 0.548 nan 8.360 nan 0.000 0.466 210 S N 0.978 116.691 115.700 0.022 0.000 2.474 210 S HA -0.095 4.373 4.470 -0.004 0.000 0.235 210 S C 1.622 176.230 174.600 0.014 0.000 0.997 210 S CA 0.515 58.724 58.200 0.015 0.000 0.949 210 S CB -0.074 63.132 63.200 0.011 0.000 0.766 210 S HN 0.320 nan 8.310 nan 0.000 0.517 211 E N 0.893 121.103 120.200 0.017 0.000 2.268 211 E HA -0.024 4.324 4.350 -0.004 0.000 0.195 211 E C 0.886 177.491 176.600 0.008 0.000 0.995 211 E CA 0.661 57.069 56.400 0.013 0.000 0.836 211 E CB 0.166 29.875 29.700 0.015 0.000 0.763 211 E HN 0.269 nan 8.360 nan 0.000 0.491 212 K N 1.142 121.547 120.400 0.009 0.000 2.339 212 K HA 0.167 4.485 4.320 -0.004 0.000 0.264 212 K C -1.240 175.363 176.600 0.004 0.000 0.986 212 K CA -0.156 56.133 56.287 0.004 0.000 0.866 212 K CB 1.724 34.224 32.500 0.000 0.000 1.103 212 K HN -0.180 nan 8.250 nan 0.000 0.441 213 T N 2.952 117.507 114.554 0.002 0.000 2.792 213 T HA 0.255 4.603 4.350 -0.004 0.000 0.280 213 T C -0.022 174.678 174.700 -0.000 0.000 0.990 213 T CA -0.344 61.757 62.100 0.002 0.000 0.960 213 T CB 1.351 70.221 68.868 0.003 0.000 0.939 213 T HN 0.746 nan 8.240 nan 0.000 0.439 214 Q N 2.591 122.391 119.800 0.000 0.000 2.164 214 Q HA 0.278 4.616 4.340 -0.004 0.000 0.226 214 Q C -0.912 175.088 176.000 -0.001 0.000 0.813 214 Q CA -0.237 55.566 55.803 -0.001 0.000 0.978 214 Q CB 0.876 29.612 28.738 -0.002 0.000 1.149 214 Q HN 0.674 nan 8.270 nan 0.000 0.489 215 D N -0.043 120.357 120.400 0.001 0.000 2.878 215 D HA 0.153 4.791 4.640 -0.004 0.000 0.211 215 D C -0.997 175.304 176.300 0.002 0.000 1.271 215 D CA -0.347 53.653 54.000 0.001 0.000 0.845 215 D CB 1.189 41.990 40.800 0.001 0.000 1.679 215 D HN -0.172 nan 8.370 nan 0.000 0.536 216 M N 4.326 123.927 119.600 0.001 0.000 2.200 216 M HA 0.254 4.732 4.480 -0.004 0.000 0.355 216 M C 1.508 177.810 176.300 0.002 0.000 1.283 216 M CA -0.158 55.143 55.300 0.002 0.000 1.124 216 M CB 0.731 33.332 32.600 0.001 0.000 1.625 216 M HN 0.634 nan 8.290 nan 0.000 0.463 217 I N 0.793 121.365 120.570 0.002 0.000 2.480 217 I HA 0.003 4.170 4.170 -0.004 0.000 0.251 217 I C 1.122 177.240 176.117 0.002 0.000 1.124 217 I CA 0.987 62.288 61.300 0.003 0.000 1.444 217 I CB -0.463 37.538 38.000 0.003 0.000 1.098 217 I HN 0.671 nan 8.210 nan 0.000 0.428 218 N N 2.477 121.178 118.700 0.002 0.000 3.322 218 N HA 0.279 5.017 4.740 -0.004 0.000 0.290 218 N C 0.722 176.233 175.510 0.001 0.000 1.297 218 N CA -0.445 52.605 53.050 0.002 0.000 1.167 218 N CB -0.335 38.153 38.487 0.002 0.000 1.434 218 N HN 0.413 nan 8.380 nan 0.000 0.526 219 K N -0.554 119.847 120.400 0.001 0.000 2.354 219 K HA 0.203 4.521 4.320 -0.004 0.000 0.194 219 K C -0.552 176.048 176.600 0.001 0.000 1.038 219 K CA 0.373 56.660 56.287 0.001 0.000 1.052 219 K CB 0.630 33.131 32.500 0.001 0.000 0.861 219 K HN 0.415 nan 8.250 nan 0.000 0.535 220 S N -0.117 115.584 115.700 0.001 0.000 2.548 220 S HA 0.236 4.704 4.470 -0.004 0.000 0.278 220 S C -0.920 173.681 174.600 0.001 0.000 1.150 220 S CA -0.752 57.448 58.200 0.001 0.000 0.907 220 S CB 2.465 65.666 63.200 0.001 0.000 1.108 220 S HN 0.075 nan 8.310 nan 0.000 0.459 221 T N 0.000 114.555 114.554 0.001 0.000 3.816 221 T HA 0.000 4.348 4.350 -0.004 0.000 0.228 221 T CA 0.000 62.101 62.100 0.001 0.000 1.349 221 T CB 0.000 68.869 68.868 0.001 0.000 0.612 221 T HN 0.000 nan 8.240 nan 0.000 0.658