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 2hkd_1_A DATA FIRST_RESID 28 DATA SEQUENCE NSVSVDLPGS MKVLVSKSSN ADGKYDLIAT VDALELSGTS DKNNGSGVLE DATA SEQUENCE GVKADASKVK LTISDDLGQT TLEVFKSDGS TLVSKKVTSK DKSSTEEKFN DATA SEQUENCE EKGELSEKKI TRADKSSTEE KFNEKGELSE KKITRADKSS TEEKFNEKGE DATA SEQUENCE LSEKKITRAD KSSTEEKFNE KGEVSEKIIT RADGTRLEYT GIKSDGSGKA DATA SEQUENCE KEVLKGYVLE GTLTAEKTTL VVKEGTVTLS KNISKSGEVS VELNDTDSSA DATA SEQUENCE ATKKTAAWNS GTSTLTITVN SKKTKDLVFT SSNTITVQQY DSNGTSLEGS DATA SEQUENCE AVEITKLDEI KNALK 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 28 N HA 0.000 nan 4.740 nan 0.000 0.220 28 N C 0.000 175.530 175.510 0.033 0.000 1.280 28 N CA 0.000 53.065 53.050 0.024 0.000 0.885 28 N CB 0.000 38.499 38.487 0.020 0.000 1.341 29 S N 0.135 115.852 115.700 0.029 0.000 2.745 29 S HA 0.746 5.214 4.470 -0.004 0.000 0.292 29 S C -0.097 174.519 174.600 0.026 0.000 1.133 29 S CA -0.432 57.787 58.200 0.032 0.000 0.998 29 S CB 2.532 65.748 63.200 0.027 0.000 1.087 29 S HN -0.094 nan 8.310 nan 0.000 0.551 30 V N 1.316 121.243 119.914 0.022 0.000 2.638 30 V HA 0.486 4.604 4.120 -0.004 0.000 0.306 30 V C -0.195 175.903 176.094 0.006 0.000 1.052 30 V CA -0.693 61.613 62.300 0.010 0.000 0.885 30 V CB 1.928 33.752 31.823 0.002 0.000 0.999 30 V HN 0.803 nan 8.190 nan 0.000 0.424 31 S N 3.482 119.184 115.700 0.004 0.000 2.499 31 S HA 0.662 5.130 4.470 -0.004 0.000 0.279 31 S C -0.622 173.977 174.600 -0.002 0.000 1.219 31 S CA -0.364 57.838 58.200 0.003 0.000 1.062 31 S CB 0.900 64.103 63.200 0.004 0.000 0.978 31 S HN 0.513 nan 8.310 nan 0.000 0.489 32 V N 5.294 125.206 119.914 -0.003 0.000 2.448 32 V HA 0.385 4.503 4.120 -0.004 0.000 0.295 32 V C -0.555 175.536 176.094 -0.003 0.000 1.025 32 V CA -1.033 61.263 62.300 -0.007 0.000 0.859 32 V CB 1.936 33.752 31.823 -0.013 0.000 0.988 32 V HN 0.793 nan 8.190 nan 0.000 0.431 33 D N 4.544 124.942 120.400 -0.004 0.000 2.308 33 D HA 0.571 5.208 4.640 -0.004 0.000 0.251 33 D C -0.340 175.959 176.300 -0.002 0.000 1.127 33 D CA 0.192 54.191 54.000 -0.001 0.000 0.876 33 D CB 1.684 42.483 40.800 -0.001 0.000 1.176 33 D HN 0.299 nan 8.370 nan 0.000 0.446 34 L N 2.686 123.909 121.223 0.001 0.000 2.323 34 L HA 0.438 4.776 4.340 -0.004 0.000 0.265 34 L C -2.305 174.567 176.870 0.002 0.000 1.012 34 L CA -2.210 52.631 54.840 0.001 0.000 0.820 34 L CB 1.902 43.962 42.059 0.003 0.000 1.334 34 L HN 0.060 nan 8.230 nan 0.000 0.427 35 P HA 0.126 nan 4.420 nan 0.000 0.266 35 P C 0.453 177.756 177.300 0.005 0.000 1.195 35 P CA 0.495 63.597 63.100 0.004 0.000 0.768 35 P CB 0.569 32.272 31.700 0.005 0.000 0.838 36 G N 1.954 110.757 108.800 0.005 0.000 2.165 36 G HA2 -0.209 3.749 3.960 -0.004 0.000 0.226 36 G HA3 -0.209 3.749 3.960 -0.004 0.000 0.226 36 G C 0.384 175.287 174.900 0.005 0.000 1.035 36 G CA 0.032 45.135 45.100 0.005 0.000 0.744 36 G HN 0.563 nan 8.290 nan 0.000 0.501 37 S N -2.176 113.527 115.700 0.004 0.000 3.521 37 S HA -0.241 4.227 4.470 -0.004 0.000 0.328 37 S C 0.727 175.330 174.600 0.004 0.000 1.165 37 S CA 2.004 60.206 58.200 0.004 0.000 0.941 37 S CB -1.400 61.802 63.200 0.004 0.000 0.951 37 S HN 0.968 nan 8.310 nan 0.000 0.539 38 M N 0.252 119.855 119.600 0.005 0.000 2.706 38 M HA 0.585 5.063 4.480 -0.004 0.000 0.304 38 M C -0.062 176.241 176.300 0.005 0.000 1.217 38 M CA -0.464 54.839 55.300 0.006 0.000 0.922 38 M CB 1.903 34.507 32.600 0.007 0.000 1.637 38 M HN 0.145 nan 8.290 nan 0.000 0.492 39 K N 0.830 121.233 120.400 0.006 0.000 2.525 39 K HA 0.641 4.959 4.320 -0.004 0.000 0.254 39 K C -2.234 174.371 176.600 0.007 0.000 0.934 39 K CA -0.596 55.694 56.287 0.005 0.000 0.802 39 K CB 2.632 35.135 32.500 0.005 0.000 1.295 39 K HN 0.527 nan 8.250 nan 0.000 0.433 40 V N 5.278 125.196 119.914 0.006 0.000 2.656 40 V HA 0.535 4.653 4.120 -0.004 0.000 0.307 40 V C -1.643 174.456 176.094 0.009 0.000 1.051 40 V CA -0.921 61.384 62.300 0.009 0.000 0.893 40 V CB 1.644 33.472 31.823 0.009 0.000 0.999 40 V HN 0.632 nan 8.190 nan 0.000 0.426 41 L N 6.976 128.208 121.223 0.015 0.000 2.282 41 L HA 0.617 4.955 4.340 -0.004 0.000 0.288 41 L C -0.143 176.743 176.870 0.027 0.000 1.033 41 L CA -0.181 54.670 54.840 0.018 0.000 0.807 41 L CB 1.519 43.589 42.059 0.020 0.000 1.209 41 L HN 0.444 nan 8.230 nan 0.000 0.423 42 V N 1.464 121.395 119.914 0.028 0.000 2.417 42 V HA 0.465 4.583 4.120 -0.004 0.000 0.291 42 V C 0.301 176.442 176.094 0.079 0.000 1.024 42 V CA -1.020 61.309 62.300 0.048 0.000 0.861 42 V CB 1.719 33.546 31.823 0.006 0.000 0.985 42 V HN 0.889 nan 8.190 nan 0.000 0.436 43 S N 3.048 118.822 115.700 0.124 0.000 2.563 43 S HA 0.012 4.480 4.470 -0.004 0.000 0.294 43 S C 0.925 175.637 174.600 0.186 0.000 1.279 43 S CA -0.128 58.151 58.200 0.131 0.000 1.069 43 S CB 0.736 64.007 63.200 0.117 0.000 0.828 43 S HN 0.749 nan 8.310 nan 0.000 0.497 44 K N 2.858 123.329 120.400 0.120 0.000 2.057 44 K HA 0.026 4.344 4.320 -0.004 0.000 0.206 44 K C 0.419 177.122 176.600 0.172 0.000 1.050 44 K CA 1.084 57.445 56.287 0.123 0.000 0.935 44 K CB -0.369 32.172 32.500 0.068 0.000 0.715 44 K HN 0.713 nan 8.250 nan 0.000 0.439 45 S N 0.156 115.916 115.700 0.101 0.000 2.537 45 S HA 0.152 4.620 4.470 -0.004 0.000 0.275 45 S C -0.370 174.173 174.600 -0.095 0.000 1.272 45 S CA -0.663 57.556 58.200 0.030 0.000 1.050 45 S CB 1.597 64.794 63.200 -0.005 0.000 0.961 45 S HN 0.214 nan 8.310 nan 0.000 0.496 46 S N 3.414 118.949 115.700 -0.274 0.000 2.443 46 S HA 0.248 4.715 4.470 -0.004 0.000 0.284 46 S C -0.220 174.198 174.600 -0.302 0.000 1.206 46 S CA -0.434 57.401 58.200 -0.608 0.000 1.074 46 S CB -0.848 61.992 63.200 -0.599 0.000 0.963 46 S HN 0.783 nan 8.310 nan 0.000 0.501 47 N N 3.215 121.760 118.700 -0.260 0.000 5.121 47 N HA 0.114 4.852 4.740 -0.004 0.000 0.158 47 N C -0.505 174.941 175.510 -0.107 0.000 1.033 47 N CA -0.222 52.735 53.050 -0.154 0.000 1.122 47 N CB 0.702 39.130 38.487 -0.098 0.000 1.541 47 N HN 0.585 nan 8.380 nan 0.000 0.993 48 A N 2.702 125.472 122.820 -0.084 0.000 2.251 48 A HA 0.202 4.519 4.320 -0.004 0.000 0.277 48 A C 0.999 178.523 177.584 -0.100 0.000 1.313 48 A CA 0.824 52.818 52.037 -0.073 0.000 0.813 48 A CB -0.192 18.783 19.000 -0.042 0.000 1.210 48 A HN 0.834 nan 8.150 nan 0.000 0.509 49 D N -1.110 119.249 120.400 -0.068 0.000 1.984 49 D HA -0.310 4.328 4.640 -0.004 0.000 0.626 49 D C 1.482 177.724 176.300 -0.098 0.000 0.610 49 D CA 3.485 57.446 54.000 -0.065 0.000 1.641 49 D CB -1.092 39.681 40.800 -0.044 0.000 0.347 49 D HN 1.738 nan 8.370 nan 0.000 0.194 50 G N -0.256 108.472 108.800 -0.120 0.000 2.383 50 G HA2 -0.293 3.665 3.960 -0.004 0.000 0.229 50 G HA3 -0.293 3.665 3.960 -0.004 0.000 0.229 50 G C 0.271 175.102 174.900 -0.115 0.000 1.089 50 G CA 0.924 45.972 45.100 -0.087 0.000 0.640 50 G HN 0.556 nan 8.290 nan 0.000 0.510 51 K N -0.472 119.825 120.400 -0.172 0.000 2.395 51 K HA 0.665 4.983 4.320 -0.004 0.000 0.247 51 K C -1.365 175.055 176.600 -0.301 0.000 0.973 51 K CA -0.854 55.358 56.287 -0.124 0.000 0.828 51 K CB 1.888 34.373 32.500 -0.025 0.000 1.272 51 K HN 0.122 nan 8.250 nan 0.000 0.439 52 Y N 0.475 120.776 120.300 0.003 0.000 2.387 52 Y HA 0.188 4.736 4.550 -0.003 0.000 0.336 52 Y C 0.107 176.009 175.900 0.004 0.000 1.067 52 Y CA -0.589 57.513 58.100 0.003 0.000 1.114 52 Y CB 1.280 39.742 38.460 0.003 0.000 1.208 52 Y HN 0.401 nan 8.280 nan 0.000 0.458 53 D N 3.641 124.117 120.400 0.126 0.000 2.210 53 D HA 0.413 5.050 4.640 -0.004 0.000 0.249 53 D C -0.748 175.602 176.300 0.084 0.000 1.078 53 D CA -0.099 53.948 54.000 0.077 0.000 0.875 53 D CB 1.601 42.426 40.800 0.041 0.000 1.175 53 D HN 0.388 nan 8.370 nan 0.000 0.440 54 L N 2.456 123.715 121.223 0.061 0.000 2.362 54 L HA 0.613 4.951 4.340 -0.004 0.000 0.275 54 L C -0.213 176.678 176.870 0.035 0.000 0.998 54 L CA -0.817 54.051 54.840 0.048 0.000 0.820 54 L CB 2.288 44.373 42.059 0.043 0.000 1.270 54 L HN 0.214 nan 8.230 nan 0.000 0.415 55 I N 2.191 122.779 120.570 0.029 0.000 2.686 55 I HA 0.861 5.029 4.170 -0.004 0.000 0.295 55 I C -1.273 174.856 176.117 0.020 0.000 1.114 55 I CA -0.256 61.058 61.300 0.023 0.000 1.038 55 I CB 2.052 40.065 38.000 0.022 0.000 1.238 55 I HN 0.768 nan 8.210 nan 0.000 0.420 56 A N 3.960 126.791 122.820 0.018 0.000 2.549 56 A HA 0.772 5.090 4.320 -0.004 0.000 0.297 56 A C -1.129 176.465 177.584 0.015 0.000 1.061 56 A CA -0.483 51.563 52.037 0.016 0.000 0.690 56 A CB 1.947 20.956 19.000 0.016 0.000 1.287 56 A HN 0.554 nan 8.150 nan 0.000 0.402 57 T N 1.437 115.999 114.554 0.013 0.000 2.770 57 T HA 0.572 4.920 4.350 -0.004 0.000 0.283 57 T C -0.811 173.896 174.700 0.011 0.000 0.988 57 T CA -0.272 61.835 62.100 0.012 0.000 0.957 57 T CB 0.974 69.849 68.868 0.011 0.000 0.930 57 T HN 0.634 nan 8.240 nan 0.000 0.443 58 V N 3.749 123.670 119.914 0.012 0.000 2.443 58 V HA 0.308 4.426 4.120 -0.004 0.000 0.293 58 V C -0.282 175.819 176.094 0.010 0.000 1.021 58 V CA -0.991 61.315 62.300 0.011 0.000 0.848 58 V CB 1.490 33.319 31.823 0.011 0.000 0.998 58 V HN 0.989 nan 8.190 nan 0.000 0.424 59 D N 4.632 125.038 120.400 0.009 0.000 2.697 59 D HA -0.267 4.371 4.640 -0.004 0.000 0.235 59 D C 1.143 177.449 176.300 0.009 0.000 1.167 59 D CA 1.148 55.154 54.000 0.009 0.000 0.656 59 D CB -0.645 40.160 40.800 0.008 0.000 1.025 59 D HN 1.510 nan 8.370 nan 0.000 0.419 60 A N -1.776 121.049 122.820 0.009 0.000 2.861 60 A HA -0.243 4.075 4.320 -0.004 0.000 0.261 60 A C 0.327 177.918 177.584 0.011 0.000 1.351 60 A CA 1.360 53.402 52.037 0.009 0.000 0.904 60 A CB -1.458 17.547 19.000 0.009 0.000 1.076 60 A HN 0.540 nan 8.150 nan 0.000 0.729 61 L N 0.199 121.430 121.223 0.012 0.000 2.313 61 L HA 0.640 4.978 4.340 -0.004 0.000 0.283 61 L C 0.063 176.942 176.870 0.015 0.000 1.013 61 L CA -0.320 54.528 54.840 0.014 0.000 0.816 61 L CB 1.392 43.461 42.059 0.017 0.000 1.236 61 L HN 0.285 nan 8.230 nan 0.000 0.419 62 E N 5.198 125.407 120.200 0.015 0.000 2.259 62 E HA 0.393 4.741 4.350 -0.004 0.000 0.281 62 E C -1.119 175.492 176.600 0.018 0.000 1.037 62 E CA -0.193 56.217 56.400 0.016 0.000 0.854 62 E CB 0.920 30.628 29.700 0.014 0.000 1.051 62 E HN 0.517 nan 8.360 nan 0.000 0.409 63 L N 2.217 123.452 121.223 0.020 0.000 2.331 63 L HA 0.529 4.867 4.340 -0.004 0.000 0.275 63 L C 0.001 176.885 176.870 0.022 0.000 1.022 63 L CA -0.729 54.125 54.840 0.023 0.000 0.812 63 L CB 1.581 43.656 42.059 0.026 0.000 1.257 63 L HN 0.518 nan 8.230 nan 0.000 0.435 64 S N 0.179 115.893 115.700 0.023 0.000 2.569 64 S HA 0.974 5.442 4.470 -0.004 0.000 0.280 64 S C -0.469 174.146 174.600 0.024 0.000 1.111 64 S CA -0.531 57.683 58.200 0.023 0.000 0.887 64 S CB 2.419 65.631 63.200 0.020 0.000 1.095 64 S HN 0.944 nan 8.310 nan 0.000 0.476 65 G N 0.245 109.061 108.800 0.027 0.000 2.619 65 G HA2 0.779 4.737 3.960 -0.004 0.000 0.305 65 G HA3 0.779 4.737 3.960 -0.004 0.000 0.305 65 G C -1.067 173.854 174.900 0.035 0.000 1.330 65 G CA -0.147 44.971 45.100 0.029 0.000 0.789 65 G HN 1.379 nan 8.290 nan 0.000 0.487 66 T N -2.750 111.826 114.554 0.038 0.000 2.896 66 T HA 0.802 5.150 4.350 -0.004 0.000 0.297 66 T C -0.599 174.138 174.700 0.062 0.000 1.108 66 T CA -0.489 61.642 62.100 0.051 0.000 1.004 66 T CB 1.828 70.717 68.868 0.034 0.000 1.159 66 T HN 1.428 nan 8.240 nan 0.000 0.499 67 S N -0.689 115.070 115.700 0.098 0.000 2.579 67 S HA 0.466 4.934 4.470 -0.004 0.000 0.272 67 S C -0.464 174.234 174.600 0.164 0.000 1.141 67 S CA -0.632 57.629 58.200 0.102 0.000 0.843 67 S CB 1.793 65.041 63.200 0.080 0.000 1.122 67 S HN 0.710 nan 8.310 nan 0.000 0.468 68 D N 1.330 121.806 120.400 0.127 0.000 2.323 68 D HA 0.167 4.804 4.640 -0.004 0.000 0.209 68 D C 0.041 176.453 176.300 0.186 0.000 0.973 68 D CA 0.872 54.967 54.000 0.157 0.000 0.874 68 D CB 0.248 41.099 40.800 0.086 0.000 0.930 68 D HN 0.409 nan 8.370 nan 0.000 0.521 69 K N 0.417 120.865 120.400 0.080 0.000 2.095 69 K HA 0.282 4.600 4.320 -0.004 0.000 0.252 69 K C 0.565 176.992 176.600 -0.289 0.000 0.977 69 K CA -0.422 55.826 56.287 -0.064 0.000 0.900 69 K CB 1.110 33.578 32.500 -0.053 0.000 1.060 69 K HN -0.023 nan 8.250 nan 0.000 0.449 70 N N 0.302 118.663 118.700 -0.565 0.000 2.275 70 N HA -0.052 4.686 4.740 -0.004 0.000 0.236 70 N C 0.211 175.521 175.510 -0.333 0.000 1.154 70 N CA -0.286 52.309 53.050 -0.758 0.000 0.866 70 N CB 0.171 37.861 38.487 -1.329 0.000 1.093 70 N HN 0.472 nan 8.380 nan 0.000 0.515 71 N N 0.369 118.950 118.700 -0.199 0.000 2.353 71 N HA 0.102 4.840 4.740 -0.004 0.000 0.185 71 N C 1.192 176.657 175.510 -0.074 0.000 1.098 71 N CA 0.989 53.971 53.050 -0.114 0.000 0.872 71 N CB 0.261 38.699 38.487 -0.082 0.000 0.970 71 N HN 0.385 nan 8.380 nan 0.000 0.467 72 G N -0.151 108.609 108.800 -0.068 0.000 2.201 72 G HA2 -0.249 3.709 3.960 -0.004 0.000 0.212 72 G HA3 -0.249 3.709 3.960 -0.004 0.000 0.212 72 G C 0.015 174.905 174.900 -0.016 0.000 0.994 72 G CA 0.211 45.292 45.100 -0.032 0.000 0.644 72 G HN 0.793 nan 8.290 nan 0.000 0.508 73 S N 0.002 115.690 115.700 -0.020 0.000 2.603 73 S HA 0.868 5.336 4.470 -0.004 0.000 0.268 73 S C 0.698 175.301 174.600 0.006 0.000 1.317 73 S CA 0.856 59.052 58.200 -0.006 0.000 1.012 73 S CB 2.190 65.384 63.200 -0.009 0.000 0.926 73 S HN 2.369 nan 8.310 nan 0.000 0.539 74 G N -0.360 108.448 108.800 0.013 0.000 2.325 74 G HA2 0.287 4.245 3.960 -0.004 0.000 0.285 74 G HA3 0.287 4.245 3.960 -0.004 0.000 0.285 74 G C -1.620 173.294 174.900 0.024 0.000 1.303 74 G CA -0.374 44.739 45.100 0.021 0.000 0.970 74 G HN 1.371 nan 8.290 nan 0.000 0.490 75 V N 0.333 120.263 119.914 0.027 0.000 2.448 75 V HA 0.735 4.853 4.120 -0.004 0.000 0.295 75 V C -0.393 175.719 176.094 0.031 0.000 1.025 75 V CA -0.586 61.732 62.300 0.030 0.000 0.859 75 V CB 1.223 33.063 31.823 0.029 0.000 0.988 75 V HN 0.704 nan 8.190 nan 0.000 0.431 76 L N 4.726 125.969 121.223 0.033 0.000 2.346 76 L HA 0.678 5.016 4.340 -0.004 0.000 0.274 76 L C -0.072 176.821 176.870 0.038 0.000 1.007 76 L CA -0.132 54.727 54.840 0.032 0.000 0.818 76 L CB 1.878 43.955 42.059 0.029 0.000 1.284 76 L HN 0.615 nan 8.230 nan 0.000 0.424 77 E N 0.482 120.703 120.200 0.035 0.000 2.343 77 E HA 0.822 5.170 4.350 -0.004 0.000 0.270 77 E C -0.760 175.861 176.600 0.035 0.000 0.895 77 E CA -0.917 55.508 56.400 0.041 0.000 0.767 77 E CB 2.700 32.421 29.700 0.035 0.000 1.248 77 E HN 0.729 nan 8.360 nan 0.000 0.440 78 G N 0.020 108.844 108.800 0.041 0.000 2.695 78 G HA2 0.578 4.536 3.960 -0.004 0.000 0.290 78 G HA3 0.578 4.536 3.960 -0.004 0.000 0.290 78 G C -1.504 173.419 174.900 0.038 0.000 1.410 78 G CA -0.473 44.647 45.100 0.034 0.000 0.844 78 G HN 0.272 nan 8.290 nan 0.000 0.478 79 V N 0.902 120.835 119.914 0.030 0.000 2.525 79 V HA 0.397 4.515 4.120 -0.004 0.000 0.299 79 V C 0.066 176.175 176.094 0.026 0.000 1.034 79 V CA -1.035 61.284 62.300 0.031 0.000 0.863 79 V CB 1.565 33.402 31.823 0.022 0.000 0.999 79 V HN 0.747 nan 8.190 nan 0.000 0.423 80 K N 2.210 122.627 120.400 0.029 0.000 2.149 80 K HA 0.457 4.775 4.320 -0.004 0.000 0.245 80 K C 1.460 178.072 176.600 0.020 0.000 1.024 80 K CA 0.221 56.522 56.287 0.024 0.000 0.899 80 K CB 0.684 33.199 32.500 0.026 0.000 1.038 80 K HN 0.770 nan 8.250 nan 0.000 0.496 81 A N 1.495 124.325 122.820 0.017 0.000 2.024 81 A HA -0.169 4.149 4.320 -0.004 0.000 0.220 81 A C 1.223 178.815 177.584 0.015 0.000 1.164 81 A CA 2.078 54.123 52.037 0.014 0.000 0.643 81 A CB -0.509 18.498 19.000 0.012 0.000 0.806 81 A HN 0.839 nan 8.150 nan 0.000 0.451 82 D N -2.415 117.995 120.400 0.017 0.000 2.325 82 D HA 0.412 5.049 4.640 -0.004 0.000 0.225 82 D C 0.750 177.062 176.300 0.020 0.000 1.096 82 D CA 0.667 54.677 54.000 0.018 0.000 0.844 82 D CB -0.187 40.625 40.800 0.019 0.000 0.925 82 D HN 0.961 nan 8.370 nan 0.000 0.513 83 A N -0.766 122.066 122.820 0.021 0.000 3.383 83 A HA -0.203 4.115 4.320 -0.004 0.000 0.264 83 A C 0.894 178.497 177.584 0.032 0.000 1.154 83 A CA 0.724 52.774 52.037 0.022 0.000 1.179 83 A CB -2.486 16.523 19.000 0.016 0.000 1.133 83 A HN 0.315 nan 8.150 nan 0.000 0.933 84 S N 0.824 116.548 115.700 0.039 0.000 2.552 84 S HA 0.338 4.806 4.470 -0.004 0.000 0.289 84 S C 0.317 174.961 174.600 0.073 0.000 1.304 84 S CA 0.327 58.562 58.200 0.059 0.000 1.063 84 S CB 0.599 63.830 63.200 0.051 0.000 0.848 84 S HN 0.507 nan 8.310 nan 0.000 0.499 85 K N 1.910 122.383 120.400 0.121 0.000 2.185 85 K HA 0.521 4.839 4.320 -0.004 0.000 0.269 85 K C -1.074 175.645 176.600 0.198 0.000 0.987 85 K CA -0.588 55.785 56.287 0.144 0.000 0.865 85 K CB 1.401 33.977 32.500 0.126 0.000 1.090 85 K HN 0.286 nan 8.250 nan 0.000 0.450 86 V N 3.349 123.343 119.914 0.133 0.000 2.495 86 V HA 0.368 4.485 4.120 -0.004 0.000 0.298 86 V C -0.421 175.744 176.094 0.117 0.000 1.031 86 V CA -0.804 61.557 62.300 0.102 0.000 0.871 86 V CB 1.594 33.447 31.823 0.051 0.000 0.988 86 V HN 0.670 nan 8.190 nan 0.000 0.432 87 K N 4.084 124.560 120.400 0.127 0.000 2.471 87 K HA 0.648 4.966 4.320 -0.004 0.000 0.252 87 K C -1.973 174.670 176.600 0.072 0.000 0.938 87 K CA -0.776 55.587 56.287 0.127 0.000 0.796 87 K CB 2.080 34.716 32.500 0.226 0.000 1.161 87 K HN 0.523 nan 8.250 nan 0.000 0.425 88 L N 3.393 124.648 121.223 0.054 0.000 2.305 88 L HA 0.475 4.813 4.340 -0.004 0.000 0.284 88 L C -1.205 175.688 176.870 0.038 0.000 1.013 88 L CA 0.214 55.076 54.840 0.036 0.000 0.819 88 L CB 1.775 43.850 42.059 0.027 0.000 1.227 88 L HN 0.572 nan 8.230 nan 0.000 0.417 89 T N 6.726 121.301 114.554 0.035 0.000 2.770 89 T HA 0.599 4.946 4.350 -0.004 0.000 0.283 89 T C -0.147 174.567 174.700 0.023 0.000 0.988 89 T CA -0.044 62.075 62.100 0.032 0.000 0.957 89 T CB 0.577 69.468 68.868 0.038 0.000 0.930 89 T HN 0.417 nan 8.240 nan 0.000 0.443 90 I N 3.271 123.852 120.570 0.019 0.000 2.339 90 I HA 0.298 4.466 4.170 -0.004 0.000 0.290 90 I C 0.965 177.088 176.117 0.011 0.000 0.994 90 I CA -0.691 60.616 61.300 0.013 0.000 1.191 90 I CB 1.575 39.580 38.000 0.009 0.000 1.343 90 I HN 0.650 nan 8.210 nan 0.000 0.458 91 S N 2.799 118.504 115.700 0.009 0.000 2.576 91 S HA 0.065 4.532 4.470 -0.004 0.000 0.272 91 S C 0.664 175.266 174.600 0.003 0.000 1.352 91 S CA -0.450 57.755 58.200 0.008 0.000 1.021 91 S CB 0.939 64.143 63.200 0.007 0.000 0.887 91 S HN 0.588 nan 8.310 nan 0.000 0.542 92 D N 0.998 121.399 120.400 0.002 0.000 2.178 92 D HA -0.067 4.571 4.640 -0.004 0.000 0.201 92 D C 1.030 177.326 176.300 -0.007 0.000 0.980 92 D CA 1.647 55.645 54.000 -0.002 0.000 0.842 92 D CB -0.271 40.529 40.800 0.000 0.000 0.948 92 D HN 0.863 nan 8.370 nan 0.000 0.472 93 D N -0.456 119.941 120.400 -0.005 0.000 2.368 93 D HA 0.018 4.656 4.640 -0.004 0.000 0.218 93 D C 0.938 177.233 176.300 -0.007 0.000 1.112 93 D CA -0.193 53.803 54.000 -0.007 0.000 0.834 93 D CB -0.516 40.281 40.800 -0.005 0.000 0.953 93 D HN 0.180 nan 8.370 nan 0.000 0.505 94 L N -0.977 120.243 121.223 -0.006 0.000 4.429 94 L HA -0.200 4.138 4.340 -0.004 0.000 0.422 94 L C 1.556 178.425 176.870 -0.001 0.000 1.149 94 L CA 0.539 55.376 54.840 -0.004 0.000 0.972 94 L CB -1.904 40.150 42.059 -0.008 0.000 2.059 94 L HN 0.347 nan 8.230 nan 0.000 0.870 95 G N -0.649 108.152 108.800 0.001 0.000 2.813 95 G HA2 0.086 4.044 3.960 -0.004 0.000 0.209 95 G HA3 0.086 4.044 3.960 -0.004 0.000 0.209 95 G C 0.462 175.365 174.900 0.005 0.000 1.150 95 G CA 0.812 45.913 45.100 0.002 0.000 0.785 95 G HN 0.434 nan 8.290 nan 0.000 0.535 96 Q N 0.016 119.819 119.800 0.006 0.000 2.386 96 Q HA 0.421 4.759 4.340 -0.004 0.000 0.274 96 Q C -1.478 174.528 176.000 0.010 0.000 1.011 96 Q CA -0.607 55.201 55.803 0.009 0.000 0.867 96 Q CB 1.882 30.626 28.738 0.011 0.000 1.409 96 Q HN 0.152 nan 8.270 nan 0.000 0.395 97 T N -0.345 114.216 114.554 0.011 0.000 2.856 97 T HA 0.728 5.076 4.350 -0.004 0.000 0.283 97 T C -0.557 174.151 174.700 0.014 0.000 1.008 97 T CA -0.564 61.543 62.100 0.012 0.000 0.997 97 T CB 1.840 70.714 68.868 0.010 0.000 0.992 97 T HN 0.388 nan 8.240 nan 0.000 0.454 98 T N 3.322 117.885 114.554 0.016 0.000 2.840 98 T HA 0.535 4.883 4.350 -0.004 0.000 0.287 98 T C -1.216 173.490 174.700 0.010 0.000 0.991 98 T CA -0.605 61.504 62.100 0.015 0.000 0.964 98 T CB 1.096 69.977 68.868 0.022 0.000 0.954 98 T HN 0.630 nan 8.240 nan 0.000 0.438 99 L N 3.838 125.059 121.223 -0.003 0.000 2.316 99 L HA 0.564 4.902 4.340 -0.004 0.000 0.280 99 L C -0.493 176.341 176.870 -0.060 0.000 1.006 99 L CA -0.247 54.584 54.840 -0.015 0.000 0.836 99 L CB 0.920 42.974 42.059 -0.008 0.000 1.221 99 L HN 0.579 nan 8.230 nan 0.000 0.418 100 E N 3.663 123.798 120.200 -0.108 0.000 2.183 100 E HA 0.611 4.959 4.350 -0.004 0.000 0.271 100 E C -1.327 175.064 176.600 -0.350 0.000 0.919 100 E CA -0.834 55.375 56.400 -0.317 0.000 0.781 100 E CB 2.601 32.032 29.700 -0.449 0.000 1.140 100 E HN 0.361 nan 8.360 nan 0.000 0.402 101 V N 4.209 123.866 119.914 -0.429 0.000 2.409 101 V HA 0.436 4.554 4.120 -0.004 0.000 0.291 101 V C -0.853 174.990 176.094 -0.418 0.000 1.020 101 V CA -0.660 61.478 62.300 -0.271 0.000 0.848 101 V CB 0.375 32.136 31.823 -0.103 0.000 0.990 101 V HN 0.531 nan 8.190 nan 0.000 0.430 102 F N 1.980 121.908 119.950 -0.037 0.000 2.575 102 F HA 0.585 5.110 4.527 -0.003 0.000 0.330 102 F C 0.792 176.573 175.800 -0.030 0.000 1.056 102 F CA -1.080 56.888 58.000 -0.054 0.000 0.964 102 F CB 1.272 40.237 39.000 -0.058 0.000 1.258 102 F HN 0.279 nan 8.300 nan 0.000 0.484 103 K N -0.039 120.467 120.400 0.178 0.000 2.188 103 K HA 0.048 4.366 4.320 -0.004 0.000 0.246 103 K C 1.235 177.888 176.600 0.089 0.000 1.026 103 K CA 0.586 56.934 56.287 0.101 0.000 0.871 103 K CB 0.271 32.811 32.500 0.068 0.000 1.042 103 K HN 0.780 nan 8.250 nan 0.000 0.509 104 S N 0.351 116.079 115.700 0.048 0.000 2.465 104 S HA -0.157 4.311 4.470 -0.004 0.000 0.241 104 S C 1.234 175.832 174.600 -0.002 0.000 1.000 104 S CA 1.659 59.874 58.200 0.025 0.000 0.964 104 S CB -0.454 62.756 63.200 0.017 0.000 0.763 104 S HN 0.723 nan 8.310 nan 0.000 0.512 105 D N 0.932 121.327 120.400 -0.008 0.000 2.348 105 D HA 0.139 4.777 4.640 -0.004 0.000 0.216 105 D C 1.555 177.786 176.300 -0.114 0.000 0.970 105 D CA 0.754 54.727 54.000 -0.045 0.000 0.889 105 D CB -1.174 39.606 40.800 -0.033 0.000 0.912 105 D HN 0.622 nan 8.370 nan 0.000 0.524 106 G N -0.362 108.353 108.800 -0.142 0.000 2.155 106 G HA2 -0.345 3.613 3.960 -0.004 0.000 0.257 106 G HA3 -0.345 3.613 3.960 -0.004 0.000 0.257 106 G C 0.987 175.392 174.900 -0.825 0.000 0.983 106 G CA 1.204 46.051 45.100 -0.421 0.000 0.676 106 G HN 0.801 nan 8.290 nan 0.000 0.528 107 S N -2.636 112.838 115.700 -0.376 0.000 2.882 107 S HA 0.260 4.728 4.470 -0.004 0.000 0.258 107 S C 0.666 175.326 174.600 0.100 0.000 1.081 107 S CA 1.041 59.103 58.200 -0.230 0.000 0.886 107 S CB 0.403 63.515 63.200 -0.147 0.000 0.855 107 S HN 0.580 nan 8.310 nan 0.000 0.467 108 T N 4.218 118.832 114.554 0.101 0.000 2.751 108 T HA 0.414 4.762 4.350 -0.004 0.000 0.290 108 T C -0.023 174.742 174.700 0.109 0.000 0.919 108 T CA -0.071 62.079 62.100 0.084 0.000 1.136 108 T CB -0.060 68.835 68.868 0.045 0.000 0.875 108 T HN 0.264 nan 8.240 nan 0.000 0.532 109 L N 3.711 124.869 121.223 -0.109 0.000 2.456 109 L HA 0.117 4.455 4.340 -0.004 0.000 0.272 109 L C 1.328 178.032 176.870 -0.277 0.000 1.189 109 L CA -0.148 54.422 54.840 -0.451 0.000 0.846 109 L CB 0.612 41.966 42.059 -1.175 0.000 1.111 109 L HN 0.482 nan 8.230 nan 0.000 0.475 110 V N 0.143 119.950 119.914 -0.179 0.000 3.013 110 V HA 0.125 4.242 4.120 -0.004 0.000 0.238 110 V C 0.448 176.661 176.094 0.197 0.000 1.161 110 V CA 0.899 63.225 62.300 0.043 0.000 1.170 110 V CB 0.956 32.787 31.823 0.014 0.000 0.917 110 V HN 0.894 nan 8.190 nan 0.000 0.478 111 S N -0.319 115.425 115.700 0.074 0.000 2.596 111 S HA 0.720 5.188 4.470 -0.004 0.000 0.270 111 S C -1.107 173.534 174.600 0.067 0.000 1.155 111 S CA -0.747 57.568 58.200 0.192 0.000 0.827 111 S CB 2.952 66.199 63.200 0.080 0.000 1.130 111 S HN 0.241 nan 8.310 nan 0.000 0.467 112 K N 0.437 120.937 120.400 0.167 0.000 2.589 112 K HA 0.513 4.830 4.320 -0.004 0.000 0.253 112 K C -2.236 174.405 176.600 0.067 0.000 0.974 112 K CA -0.490 55.837 56.287 0.068 0.000 0.835 112 K CB 1.237 33.808 32.500 0.119 0.000 1.272 112 K HN 0.565 nan 8.250 nan 0.000 0.444 113 K N 2.388 122.802 120.400 0.023 0.000 2.450 113 K HA 0.396 4.714 4.320 -0.004 0.000 0.257 113 K C -1.309 175.301 176.600 0.018 0.000 0.953 113 K CA -0.589 55.711 56.287 0.022 0.000 0.844 113 K CB 2.186 34.694 32.500 0.013 0.000 1.103 113 K HN 0.229 nan 8.250 nan 0.000 0.429 114 V N 2.824 122.752 119.914 0.023 0.000 2.417 114 V HA 0.539 4.657 4.120 -0.004 0.000 0.291 114 V C -0.453 175.651 176.094 0.016 0.000 1.024 114 V CA -0.615 61.697 62.300 0.020 0.000 0.861 114 V CB 1.803 33.641 31.823 0.024 0.000 0.985 114 V HN 0.768 nan 8.190 nan 0.000 0.436 115 T N 3.121 117.683 114.554 0.013 0.000 2.848 115 T HA 0.484 4.831 4.350 -0.004 0.000 0.285 115 T C -0.171 174.535 174.700 0.010 0.000 0.995 115 T CA -0.439 61.667 62.100 0.011 0.000 0.970 115 T CB 1.781 70.654 68.868 0.009 0.000 0.976 115 T HN 0.582 nan 8.240 nan 0.000 0.441 116 S N 1.211 116.916 115.700 0.009 0.000 2.690 116 S HA 0.340 4.808 4.470 -0.004 0.000 0.291 116 S C 1.509 176.112 174.600 0.006 0.000 1.138 116 S CA -0.963 57.242 58.200 0.008 0.000 1.013 116 S CB 1.706 64.911 63.200 0.008 0.000 1.053 116 S HN 0.825 nan 8.310 nan 0.000 0.539 117 K N 1.284 121.687 120.400 0.005 0.000 2.103 117 K HA -0.181 4.137 4.320 -0.004 0.000 0.207 117 K C 1.013 177.615 176.600 0.003 0.000 1.048 117 K CA 1.965 58.254 56.287 0.003 0.000 0.930 117 K CB -0.198 32.303 32.500 0.002 0.000 0.716 117 K HN 0.693 nan 8.250 nan 0.000 0.444 118 D N 0.045 120.448 120.400 0.004 0.000 2.338 118 D HA -0.095 4.543 4.640 -0.004 0.000 0.239 118 D C 0.070 176.373 176.300 0.004 0.000 1.095 118 D CA 0.461 54.463 54.000 0.004 0.000 0.888 118 D CB 0.072 40.875 40.800 0.004 0.000 0.899 118 D HN 0.310 nan 8.370 nan 0.000 0.525 119 K N -1.673 118.729 120.400 0.004 0.000 3.553 119 K HA -0.191 4.127 4.320 -0.004 0.000 0.303 119 K C 0.020 176.624 176.600 0.005 0.000 1.327 119 K CA 0.839 57.129 56.287 0.004 0.000 0.983 119 K CB -1.787 30.715 32.500 0.004 0.000 1.275 119 K HN 0.218 nan 8.250 nan 0.000 0.453 120 S N 0.667 116.371 115.700 0.006 0.000 2.563 120 S HA 0.337 4.805 4.470 -0.004 0.000 0.284 120 S C -0.177 174.429 174.600 0.009 0.000 1.331 120 S CA 0.477 58.681 58.200 0.008 0.000 1.047 120 S CB 0.626 63.831 63.200 0.008 0.000 0.859 120 S HN 0.450 nan 8.310 nan 0.000 0.514 121 S N 2.662 118.368 115.700 0.010 0.000 2.570 121 S HA 0.687 5.155 4.470 -0.004 0.000 0.270 121 S C -1.234 173.374 174.600 0.014 0.000 1.149 121 S CA -0.885 57.322 58.200 0.012 0.000 0.837 121 S CB 1.744 64.950 63.200 0.010 0.000 1.124 121 S HN 0.606 nan 8.310 nan 0.000 0.465 122 T N 1.774 116.338 114.554 0.017 0.000 2.881 122 T HA 0.510 4.858 4.350 -0.004 0.000 0.291 122 T C -1.354 173.359 174.700 0.021 0.000 0.990 122 T CA -0.515 61.596 62.100 0.020 0.000 0.976 122 T CB 1.258 70.141 68.868 0.025 0.000 0.970 122 T HN 0.684 nan 8.240 nan 0.000 0.438 123 E N 2.400 122.608 120.200 0.014 0.000 2.145 123 E HA 0.420 4.768 4.350 -0.004 0.000 0.270 123 E C -0.612 175.983 176.600 -0.008 0.000 0.906 123 E CA -0.659 55.748 56.400 0.011 0.000 0.761 123 E CB 1.844 31.547 29.700 0.005 0.000 1.116 123 E HN 0.539 nan 8.360 nan 0.000 0.408 124 E N 2.429 122.627 120.200 -0.004 0.000 2.238 124 E HA 0.392 4.740 4.350 -0.004 0.000 0.267 124 E C -0.909 175.592 176.600 -0.165 0.000 0.887 124 E CA -0.797 55.524 56.400 -0.133 0.000 0.769 124 E CB 2.142 31.748 29.700 -0.156 0.000 1.187 124 E HN 0.178 nan 8.360 nan 0.000 0.416 125 K N 1.634 121.824 120.400 -0.349 0.000 2.267 125 K HA 0.611 4.929 4.320 -0.004 0.000 0.246 125 K C -1.142 175.124 176.600 -0.556 0.000 0.954 125 K CA -0.719 55.437 56.287 -0.219 0.000 0.824 125 K CB 1.384 33.840 32.500 -0.073 0.000 1.167 125 K HN 0.255 nan 8.250 nan 0.000 0.431 126 F N 0.799 120.754 119.950 0.008 0.000 2.576 126 F HA 0.275 4.801 4.527 -0.002 0.000 0.313 126 F C 0.426 176.236 175.800 0.018 0.000 1.078 126 F CA -1.197 56.808 58.000 0.010 0.000 0.921 126 F CB 1.225 40.221 39.000 -0.007 0.000 1.232 126 F HN 0.581 nan 8.300 nan 0.000 0.459 127 N N 0.282 119.089 118.700 0.178 0.000 2.322 127 N HA 0.079 4.817 4.740 -0.004 0.000 0.270 127 N C 0.498 176.077 175.510 0.113 0.000 1.286 127 N CA -0.285 52.834 53.050 0.116 0.000 0.948 127 N CB 0.342 38.880 38.487 0.085 0.000 1.164 127 N HN 0.525 nan 8.380 nan 0.000 0.551 128 E N -0.612 119.635 120.200 0.078 0.000 2.409 128 E HA -0.089 4.259 4.350 -0.004 0.000 0.198 128 E C 0.522 177.158 176.600 0.059 0.000 1.024 128 E CA 0.765 57.203 56.400 0.063 0.000 0.861 128 E CB -0.080 29.648 29.700 0.047 0.000 0.788 128 E HN 0.578 nan 8.360 nan 0.000 0.521 129 K N -0.715 119.724 120.400 0.065 0.000 2.404 129 K HA 0.076 4.393 4.320 -0.004 0.000 0.194 129 K C 0.954 177.592 176.600 0.063 0.000 1.023 129 K CA 0.515 56.836 56.287 0.055 0.000 1.094 129 K CB 0.658 33.188 32.500 0.049 0.000 0.841 129 K HN 0.148 nan 8.250 nan 0.000 0.523 130 G N 2.168 111.024 108.800 0.093 0.000 2.132 130 G HA2 -0.250 3.708 3.960 -0.004 0.000 0.234 130 G HA3 -0.250 3.708 3.960 -0.004 0.000 0.234 130 G C -0.455 174.558 174.900 0.187 0.000 0.989 130 G CA -0.074 45.076 45.100 0.084 0.000 0.676 130 G HN 0.369 nan 8.290 nan 0.000 0.522 131 E N -0.636 119.696 120.200 0.220 0.000 2.242 131 E HA 0.570 4.918 4.350 -0.004 0.000 0.275 131 E C 0.187 176.922 176.600 0.225 0.000 1.002 131 E CA -1.158 55.367 56.400 0.209 0.000 0.841 131 E CB 1.806 31.557 29.700 0.085 0.000 1.109 131 E HN 0.160 nan 8.360 nan 0.000 0.394 132 L N 2.627 123.892 121.223 0.069 0.000 2.559 132 L HA -0.074 4.264 4.340 -0.004 0.000 0.274 132 L C 0.808 177.589 176.870 -0.149 0.000 1.205 132 L CA 0.961 55.629 54.840 -0.288 0.000 0.907 132 L CB 0.456 42.291 42.059 -0.373 0.000 1.153 132 L HN 0.666 nan 8.230 nan 0.000 0.490 133 S N 2.147 117.773 115.700 -0.123 0.000 2.613 133 S HA 0.346 4.814 4.470 -0.004 0.000 0.235 133 S C 0.181 174.865 174.600 0.141 0.000 1.073 133 S CA -0.382 57.862 58.200 0.073 0.000 0.899 133 S CB 0.148 63.367 63.200 0.032 0.000 0.818 133 S HN 0.683 nan 8.310 nan 0.000 0.484 134 E N 0.335 120.539 120.200 0.007 0.000 2.356 134 E HA 0.603 4.951 4.350 -0.004 0.000 0.275 134 E C -1.600 174.994 176.600 -0.010 0.000 0.904 134 E CA -0.712 55.703 56.400 0.026 0.000 0.757 134 E CB 2.346 32.028 29.700 -0.030 0.000 1.232 134 E HN 0.168 nan 8.360 nan 0.000 0.442 135 K N 2.108 122.543 120.400 0.058 0.000 2.565 135 K HA 0.321 4.639 4.320 -0.004 0.000 0.249 135 K C -1.691 174.923 176.600 0.023 0.000 0.958 135 K CA -0.634 55.675 56.287 0.036 0.000 0.806 135 K CB 1.634 34.201 32.500 0.111 0.000 1.194 135 K HN 0.361 nan 8.250 nan 0.000 0.434 136 K N 5.740 126.143 120.400 0.005 0.000 2.376 136 K HA 0.451 4.769 4.320 -0.004 0.000 0.257 136 K C -1.223 175.383 176.600 0.010 0.000 0.939 136 K CA -0.629 55.661 56.287 0.005 0.000 0.809 136 K CB 1.026 33.523 32.500 -0.004 0.000 1.121 136 K HN 0.536 nan 8.250 nan 0.000 0.425 137 I N 3.676 124.254 120.570 0.013 0.000 2.382 137 I HA 0.239 4.407 4.170 -0.004 0.000 0.286 137 I C -0.612 175.511 176.117 0.011 0.000 1.002 137 I CA -0.710 60.599 61.300 0.015 0.000 1.135 137 I CB 2.111 40.123 38.000 0.020 0.000 1.288 137 I HN 0.561 nan 8.210 nan 0.000 0.448 138 T N 5.983 120.542 114.554 0.009 0.000 2.807 138 T HA 0.498 4.846 4.350 -0.004 0.000 0.279 138 T C 0.050 174.754 174.700 0.007 0.000 0.993 138 T CA -0.731 61.373 62.100 0.007 0.000 0.970 138 T CB 1.485 70.356 68.868 0.005 0.000 0.950 138 T HN 0.453 nan 8.240 nan 0.000 0.441 139 R N 1.026 121.530 120.500 0.007 0.000 2.553 139 R HA 0.606 4.944 4.340 -0.004 0.000 0.263 139 R C 1.573 177.876 176.300 0.005 0.000 1.066 139 R CA -0.678 55.426 56.100 0.007 0.000 1.135 139 R CB 0.431 30.735 30.300 0.006 0.000 1.148 139 R HN 0.708 nan 8.270 nan 0.000 0.558 140 A N 1.214 124.037 122.820 0.005 0.000 2.024 140 A HA -0.205 4.113 4.320 -0.004 0.000 0.220 140 A C 1.258 178.845 177.584 0.004 0.000 1.164 140 A CA 2.082 54.121 52.037 0.004 0.000 0.643 140 A CB -0.540 18.463 19.000 0.004 0.000 0.806 140 A HN 0.841 nan 8.150 nan 0.000 0.451 141 D N -2.371 118.031 120.400 0.004 0.000 2.328 141 D HA 0.018 4.656 4.640 -0.004 0.000 0.226 141 D C 0.468 176.770 176.300 0.003 0.000 1.066 141 D CA 0.499 54.501 54.000 0.003 0.000 0.861 141 D CB 0.065 40.867 40.800 0.003 0.000 0.912 141 D HN 0.242 nan 8.370 nan 0.000 0.521 142 K N -0.814 119.587 120.400 0.003 0.000 3.548 142 K HA -0.153 4.164 4.320 -0.004 0.000 0.296 142 K C 0.386 176.987 176.600 0.002 0.000 1.324 142 K CA 1.019 57.307 56.287 0.002 0.000 0.976 142 K CB -2.911 29.589 32.500 0.001 0.000 1.294 142 K HN 0.539 nan 8.250 nan 0.000 0.464 143 S N 1.161 116.862 115.700 0.003 0.000 2.576 143 S HA 0.505 4.973 4.470 -0.004 0.000 0.272 143 S C 0.438 175.040 174.600 0.004 0.000 1.352 143 S CA 0.342 58.543 58.200 0.003 0.000 1.021 143 S CB 1.746 64.948 63.200 0.004 0.000 0.887 143 S HN 0.678 nan 8.310 nan 0.000 0.542 144 S N -0.209 115.493 115.700 0.003 0.000 2.588 144 S HA 0.723 5.191 4.470 -0.004 0.000 0.269 144 S C -0.882 173.720 174.600 0.004 0.000 1.157 144 S CA -0.565 57.638 58.200 0.004 0.000 0.824 144 S CB 1.180 64.381 63.200 0.001 0.000 1.126 144 S HN 1.416 nan 8.310 nan 0.000 0.464 145 T N -1.368 113.190 114.554 0.006 0.000 2.861 145 T HA 0.768 5.116 4.350 -0.004 0.000 0.287 145 T C -0.971 173.730 174.700 0.002 0.000 1.003 145 T CA -0.567 61.536 62.100 0.006 0.000 0.977 145 T CB 1.712 70.588 68.868 0.014 0.000 0.996 145 T HN 0.883 nan 8.240 nan 0.000 0.448 146 E N 1.489 121.683 120.200 -0.010 0.000 2.246 146 E HA 0.433 4.780 4.350 -0.004 0.000 0.266 146 E C -1.250 175.317 176.600 -0.054 0.000 0.880 146 E CA -0.593 55.793 56.400 -0.023 0.000 0.762 146 E CB 1.634 31.317 29.700 -0.027 0.000 1.180 146 E HN 0.753 nan 8.360 nan 0.000 0.416 147 E N 3.007 123.157 120.200 -0.082 0.000 2.256 147 E HA 0.436 4.784 4.350 -0.004 0.000 0.267 147 E C -1.126 175.255 176.600 -0.364 0.000 0.892 147 E CA -0.915 55.337 56.400 -0.247 0.000 0.775 147 E CB 2.250 31.779 29.700 -0.286 0.000 1.207 147 E HN 0.245 nan 8.360 nan 0.000 0.420 148 K N 1.969 122.065 120.400 -0.507 0.000 2.316 148 K HA 0.539 4.856 4.320 -0.004 0.000 0.251 148 K C -1.163 175.041 176.600 -0.660 0.000 0.934 148 K CA -0.709 55.338 56.287 -0.400 0.000 0.802 148 K CB 1.513 33.914 32.500 -0.165 0.000 1.171 148 K HN 0.297 nan 8.250 nan 0.000 0.426 149 F N 1.403 121.346 119.950 -0.012 0.000 2.532 149 F HA 0.257 4.776 4.527 -0.013 0.000 0.321 149 F C 0.634 176.434 175.800 0.000 0.000 1.089 149 F CA -1.148 56.848 58.000 -0.006 0.000 0.926 149 F CB 1.256 40.241 39.000 -0.024 0.000 1.168 149 F HN 0.560 nan 8.300 nan 0.000 0.459 150 N N 0.551 119.353 118.700 0.171 0.000 2.347 150 N HA 0.044 4.782 4.740 -0.004 0.000 0.253 150 N C 0.871 176.441 175.510 0.101 0.000 1.274 150 N CA -0.386 52.728 53.050 0.106 0.000 0.941 150 N CB 0.206 38.739 38.487 0.077 0.000 1.200 150 N HN 0.834 nan 8.380 nan 0.000 0.514 151 E N -0.102 120.140 120.200 0.070 0.000 2.233 151 E HA -0.271 4.076 4.350 -0.004 0.000 0.199 151 E C 0.615 177.246 176.600 0.051 0.000 1.004 151 E CA 1.337 57.771 56.400 0.056 0.000 0.819 151 E CB -0.081 29.645 29.700 0.044 0.000 0.738 151 E HN 0.618 nan 8.360 nan 0.000 0.478 152 K N -0.763 119.669 120.400 0.054 0.000 2.487 152 K HA 0.090 4.408 4.320 -0.004 0.000 0.192 152 K C 1.017 177.645 176.600 0.047 0.000 1.027 152 K CA 0.421 56.735 56.287 0.044 0.000 1.054 152 K CB 0.382 32.907 32.500 0.040 0.000 0.824 152 K HN 0.360 nan 8.250 nan 0.000 0.510 153 G N 1.892 110.734 108.800 0.070 0.000 2.143 153 G HA2 -0.279 3.679 3.960 -0.004 0.000 0.249 153 G HA3 -0.279 3.679 3.960 -0.004 0.000 0.249 153 G C -0.426 174.557 174.900 0.139 0.000 0.981 153 G CA 0.047 45.181 45.100 0.056 0.000 0.665 153 G HN 0.403 nan 8.290 nan 0.000 0.528 154 E N -0.645 119.656 120.200 0.168 0.000 2.242 154 E HA 0.587 4.935 4.350 -0.004 0.000 0.275 154 E C 0.052 176.770 176.600 0.196 0.000 1.002 154 E CA -1.126 55.367 56.400 0.155 0.000 0.841 154 E CB 1.864 31.604 29.700 0.067 0.000 1.109 154 E HN 0.177 nan 8.360 nan 0.000 0.394 155 L N 2.588 123.871 121.223 0.101 0.000 2.477 155 L HA -0.005 4.333 4.340 -0.004 0.000 0.272 155 L C 0.785 177.656 176.870 0.002 0.000 1.157 155 L CA 0.807 55.585 54.840 -0.104 0.000 0.889 155 L CB 0.604 42.550 42.059 -0.188 0.000 1.158 155 L HN 0.649 nan 8.230 nan 0.000 0.473 156 S N 2.392 118.095 115.700 0.005 0.000 2.514 156 S HA 0.337 4.805 4.470 -0.004 0.000 0.223 156 S C 0.189 174.877 174.600 0.147 0.000 1.046 156 S CA -0.276 57.998 58.200 0.123 0.000 0.914 156 S CB 0.059 63.284 63.200 0.042 0.000 0.807 156 S HN 0.708 nan 8.310 nan 0.000 0.497 157 E N 0.160 120.385 120.200 0.041 0.000 2.366 157 E HA 0.554 4.901 4.350 -0.004 0.000 0.278 157 E C -1.636 174.951 176.600 -0.023 0.000 0.923 157 E CA -0.673 55.714 56.400 -0.021 0.000 0.761 157 E CB 2.307 31.962 29.700 -0.075 0.000 1.231 157 E HN 0.154 nan 8.360 nan 0.000 0.443 158 K N 2.093 122.494 120.400 0.001 0.000 2.513 158 K HA 0.369 4.686 4.320 -0.004 0.000 0.251 158 K C -1.703 174.887 176.600 -0.017 0.000 0.939 158 K CA -0.657 55.633 56.287 0.005 0.000 0.793 158 K CB 1.872 34.433 32.500 0.103 0.000 1.241 158 K HN 0.371 nan 8.250 nan 0.000 0.431 159 K N 5.501 125.887 120.400 -0.023 0.000 2.426 159 K HA 0.431 4.749 4.320 -0.004 0.000 0.254 159 K C -1.261 175.334 176.600 -0.008 0.000 0.936 159 K CA -0.634 55.641 56.287 -0.020 0.000 0.801 159 K CB 1.115 33.599 32.500 -0.028 0.000 1.139 159 K HN 0.544 nan 8.250 nan 0.000 0.424 160 I N 3.430 123.999 120.570 -0.002 0.000 2.339 160 I HA 0.220 4.388 4.170 -0.004 0.000 0.290 160 I C -0.522 175.594 176.117 -0.000 0.000 0.994 160 I CA -0.570 60.731 61.300 0.002 0.000 1.191 160 I CB 2.102 40.107 38.000 0.009 0.000 1.343 160 I HN 0.542 nan 8.210 nan 0.000 0.458 161 T N 6.249 120.802 114.554 -0.001 0.000 2.779 161 T HA 0.480 4.828 4.350 -0.004 0.000 0.280 161 T C 0.089 174.789 174.700 0.001 0.000 0.987 161 T CA -0.744 61.355 62.100 -0.001 0.000 0.966 161 T CB 1.076 69.942 68.868 -0.003 0.000 0.933 161 T HN 0.452 nan 8.240 nan 0.000 0.442 162 R N 1.281 121.782 120.500 0.002 0.000 2.541 162 R HA 0.622 4.959 4.340 -0.004 0.000 0.263 162 R C 1.539 177.840 176.300 0.002 0.000 1.112 162 R CA -0.743 55.359 56.100 0.003 0.000 1.170 162 R CB 0.357 30.659 30.300 0.003 0.000 1.167 162 R HN 0.666 nan 8.270 nan 0.000 0.582 163 A N 1.103 123.925 122.820 0.003 0.000 2.015 163 A HA -0.165 4.153 4.320 -0.004 0.000 0.219 163 A C 1.251 178.836 177.584 0.002 0.000 1.163 163 A CA 1.782 53.821 52.037 0.002 0.000 0.646 163 A CB -0.467 18.535 19.000 0.003 0.000 0.806 163 A HN 0.828 nan 8.150 nan 0.000 0.448 164 D N -1.382 119.019 120.400 0.002 0.000 2.328 164 D HA -0.003 4.634 4.640 -0.004 0.000 0.226 164 D C 0.546 176.846 176.300 0.000 0.000 1.066 164 D CA 0.441 54.442 54.000 0.001 0.000 0.861 164 D CB -0.384 40.417 40.800 0.002 0.000 0.912 164 D HN 0.495 nan 8.370 nan 0.000 0.521 165 K N -0.750 119.649 120.400 -0.000 0.000 3.547 165 K HA -0.183 4.135 4.320 -0.004 0.000 0.309 165 K C 0.209 176.807 176.600 -0.002 0.000 1.324 165 K CA 0.949 57.235 56.287 -0.002 0.000 0.988 165 K CB -2.315 30.183 32.500 -0.003 0.000 1.261 165 K HN 0.469 nan 8.250 nan 0.000 0.444 166 S N 1.029 116.729 115.700 -0.001 0.000 2.584 166 S HA 0.464 4.932 4.470 -0.004 0.000 0.270 166 S C 0.231 174.830 174.600 -0.001 0.000 1.346 166 S CA 0.091 58.291 58.200 -0.000 0.000 1.018 166 S CB 1.717 64.918 63.200 0.002 0.000 0.899 166 S HN 0.464 nan 8.310 nan 0.000 0.542 167 S N -0.183 115.516 115.700 -0.002 0.000 2.588 167 S HA 0.767 5.235 4.470 -0.004 0.000 0.269 167 S C -0.828 173.770 174.600 -0.002 0.000 1.157 167 S CA -0.540 57.658 58.200 -0.003 0.000 0.824 167 S CB 1.246 64.442 63.200 -0.007 0.000 1.126 167 S HN 1.438 nan 8.310 nan 0.000 0.464 168 T N -1.662 112.891 114.554 -0.002 0.000 2.876 168 T HA 0.768 5.116 4.350 -0.004 0.000 0.289 168 T C -1.066 173.626 174.700 -0.012 0.000 1.014 168 T CA -0.534 61.565 62.100 -0.003 0.000 0.986 168 T CB 1.742 70.614 68.868 0.006 0.000 1.021 168 T HN 0.890 nan 8.240 nan 0.000 0.458 169 E N 1.373 121.558 120.200 -0.024 0.000 2.256 169 E HA 0.428 4.776 4.350 -0.004 0.000 0.268 169 E C -1.215 175.335 176.600 -0.084 0.000 0.877 169 E CA -0.593 55.779 56.400 -0.048 0.000 0.757 169 E CB 1.679 31.349 29.700 -0.049 0.000 1.183 169 E HN 0.747 nan 8.360 nan 0.000 0.418 170 E N 3.079 123.193 120.200 -0.143 0.000 2.238 170 E HA 0.424 4.772 4.350 -0.004 0.000 0.267 170 E C -1.117 175.170 176.600 -0.520 0.000 0.887 170 E CA -0.920 55.282 56.400 -0.329 0.000 0.769 170 E CB 2.260 31.735 29.700 -0.375 0.000 1.187 170 E HN 0.246 nan 8.360 nan 0.000 0.416 171 K N 2.199 122.229 120.400 -0.616 0.000 2.324 171 K HA 0.487 4.805 4.320 -0.004 0.000 0.253 171 K C -1.178 175.002 176.600 -0.701 0.000 0.932 171 K CA -0.584 55.386 56.287 -0.529 0.000 0.799 171 K CB 1.447 33.816 32.500 -0.219 0.000 1.154 171 K HN 0.294 nan 8.250 nan 0.000 0.425 172 F N 1.475 121.417 119.950 -0.012 0.000 2.522 172 F HA 0.300 4.829 4.527 0.002 0.000 0.324 172 F C 0.791 176.590 175.800 -0.001 0.000 1.077 172 F CA -0.997 56.998 58.000 -0.009 0.000 0.944 172 F CB 1.265 40.250 39.000 -0.025 0.000 1.175 172 F HN 0.582 nan 8.300 nan 0.000 0.468 173 N N -0.000 118.808 118.700 0.180 0.000 2.495 173 N HA 0.129 4.867 4.740 -0.004 0.000 0.294 173 N C 0.418 175.989 175.510 0.102 0.000 1.276 173 N CA -0.454 52.661 53.050 0.108 0.000 0.973 173 N CB 0.287 38.821 38.487 0.078 0.000 1.143 173 N HN 0.503 nan 8.380 nan 0.000 0.589 174 E N -0.702 119.538 120.200 0.067 0.000 2.478 174 E HA -0.052 4.296 4.350 -0.004 0.000 0.198 174 E C 0.230 176.854 176.600 0.041 0.000 1.046 174 E CA 0.612 57.043 56.400 0.051 0.000 0.870 174 E CB -0.040 29.683 29.700 0.039 0.000 0.818 174 E HN 0.570 nan 8.360 nan 0.000 0.527 175 K N -0.749 119.678 120.400 0.045 0.000 2.404 175 K HA 0.140 4.458 4.320 -0.004 0.000 0.194 175 K C 1.013 177.628 176.600 0.024 0.000 1.023 175 K CA 0.488 56.793 56.287 0.030 0.000 1.094 175 K CB 0.695 33.212 32.500 0.029 0.000 0.841 175 K HN 0.078 nan 8.250 nan 0.000 0.523 176 G N 2.139 110.963 108.800 0.040 0.000 2.143 176 G HA2 -0.287 3.671 3.960 -0.004 0.000 0.248 176 G HA3 -0.287 3.671 3.960 -0.004 0.000 0.248 176 G C -0.414 174.522 174.900 0.060 0.000 0.991 176 G CA 0.093 45.193 45.100 0.000 0.000 0.689 176 G HN 0.417 nan 8.290 nan 0.000 0.522 177 E N -0.819 119.459 120.200 0.130 0.000 2.283 177 E HA 0.568 4.916 4.350 -0.004 0.000 0.271 177 E C 0.202 176.947 176.600 0.242 0.000 1.031 177 E CA -1.105 55.377 56.400 0.138 0.000 0.868 177 E CB 1.561 31.301 29.700 0.066 0.000 1.094 177 E HN 0.168 nan 8.360 nan 0.000 0.401 178 L N 2.184 123.503 121.223 0.159 0.000 2.477 178 L HA 0.004 4.342 4.340 -0.004 0.000 0.272 178 L C 0.814 177.700 176.870 0.027 0.000 1.157 178 L CA 0.917 55.766 54.840 0.015 0.000 0.889 178 L CB 0.899 42.855 42.059 -0.172 0.000 1.158 178 L HN 0.502 nan 8.230 nan 0.000 0.473 179 S N 3.278 119.001 115.700 0.038 0.000 2.502 179 S HA 0.304 4.772 4.470 -0.004 0.000 0.228 179 S C 0.111 174.835 174.600 0.207 0.000 1.061 179 S CA 0.113 58.392 58.200 0.132 0.000 0.935 179 S CB 0.168 63.395 63.200 0.046 0.000 0.809 179 S HN 0.790 nan 8.310 nan 0.000 0.510 180 E N 0.356 120.620 120.200 0.107 0.000 2.366 180 E HA 0.458 4.806 4.350 -0.004 0.000 0.278 180 E C -1.497 175.137 176.600 0.058 0.000 0.923 180 E CA -0.655 55.782 56.400 0.063 0.000 0.761 180 E CB 2.385 32.061 29.700 -0.039 0.000 1.231 180 E HN 0.020 nan 8.360 nan 0.000 0.443 181 K N 1.996 122.451 120.400 0.092 0.000 2.501 181 K HA 0.385 4.703 4.320 -0.004 0.000 0.252 181 K C -1.698 174.910 176.600 0.014 0.000 0.934 181 K CA -0.679 55.647 56.287 0.065 0.000 0.797 181 K CB 1.927 34.541 32.500 0.190 0.000 1.270 181 K HN 0.375 nan 8.250 nan 0.000 0.431 182 K N 5.276 125.671 120.400 -0.010 0.000 2.426 182 K HA 0.394 4.712 4.320 -0.004 0.000 0.254 182 K C -1.154 175.442 176.600 -0.006 0.000 0.936 182 K CA -0.784 55.494 56.287 -0.015 0.000 0.801 182 K CB 1.005 33.487 32.500 -0.029 0.000 1.139 182 K HN 0.410 nan 8.250 nan 0.000 0.424 183 I N 3.697 124.267 120.570 0.001 0.000 2.355 183 I HA 0.247 4.415 4.170 -0.004 0.000 0.288 183 I C -0.328 175.789 176.117 -0.000 0.000 0.999 183 I CA -0.482 60.820 61.300 0.005 0.000 1.163 183 I CB 1.361 39.370 38.000 0.014 0.000 1.316 183 I HN 0.577 nan 8.210 nan 0.000 0.454 184 T N 6.930 121.483 114.554 -0.003 0.000 2.797 184 T HA 0.538 4.885 4.350 -0.004 0.000 0.279 184 T C 0.425 175.124 174.700 -0.001 0.000 0.991 184 T CA -0.674 61.423 62.100 -0.004 0.000 0.979 184 T CB 1.576 70.439 68.868 -0.008 0.000 0.943 184 T HN 0.388 nan 8.240 nan 0.000 0.444 185 R N 1.054 121.553 120.500 -0.000 0.000 2.546 185 R HA 0.600 4.938 4.340 -0.004 0.000 0.266 185 R C 1.596 177.896 176.300 -0.000 0.000 1.086 185 R CA -0.582 55.519 56.100 0.001 0.000 1.160 185 R CB 0.335 30.637 30.300 0.003 0.000 1.138 185 R HN 0.706 nan 8.270 nan 0.000 0.567 186 A N 1.162 123.982 122.820 0.001 0.000 2.019 186 A HA -0.180 4.138 4.320 -0.004 0.000 0.219 186 A C 1.152 178.736 177.584 -0.000 0.000 1.164 186 A CA 1.883 53.920 52.037 0.000 0.000 0.644 186 A CB -0.526 18.475 19.000 0.001 0.000 0.805 186 A HN 0.848 nan 8.150 nan 0.000 0.449 187 D N -1.592 118.808 120.400 0.000 0.000 2.336 187 D HA -0.014 4.623 4.640 -0.004 0.000 0.229 187 D C 0.456 176.754 176.300 -0.003 0.000 1.061 187 D CA 0.456 54.456 54.000 -0.000 0.000 0.875 187 D CB -0.087 40.714 40.800 0.002 0.000 0.904 187 D HN 0.303 nan 8.370 nan 0.000 0.525 188 K N -0.781 119.616 120.400 -0.004 0.000 3.547 188 K HA -0.169 4.149 4.320 -0.004 0.000 0.309 188 K C 0.320 176.915 176.600 -0.008 0.000 1.324 188 K CA 1.021 57.303 56.287 -0.007 0.000 0.988 188 K CB -2.920 29.575 32.500 -0.009 0.000 1.261 188 K HN 0.551 nan 8.250 nan 0.000 0.444 189 S N 1.024 116.721 115.700 -0.005 0.000 2.600 189 S HA 0.563 5.031 4.470 -0.004 0.000 0.265 189 S C 0.400 174.997 174.600 -0.005 0.000 1.325 189 S CA 0.247 58.444 58.200 -0.005 0.000 1.002 189 S CB 1.944 65.144 63.200 -0.000 0.000 0.921 189 S HN 0.595 nan 8.310 nan 0.000 0.554 190 S N -0.210 115.487 115.700 -0.006 0.000 2.567 190 S HA 0.653 5.121 4.470 -0.004 0.000 0.270 190 S C -1.234 173.364 174.600 -0.004 0.000 1.152 190 S CA -0.952 57.245 58.200 -0.006 0.000 0.835 190 S CB 1.294 64.487 63.200 -0.013 0.000 1.115 190 S HN 0.794 nan 8.310 nan 0.000 0.459 191 T N 1.449 116.002 114.554 -0.001 0.000 2.840 191 T HA 0.583 4.930 4.350 -0.004 0.000 0.287 191 T C -1.169 173.524 174.700 -0.012 0.000 0.991 191 T CA -0.466 61.634 62.100 0.001 0.000 0.964 191 T CB 1.392 70.267 68.868 0.013 0.000 0.954 191 T HN 0.743 nan 8.240 nan 0.000 0.438 192 E N 2.762 122.946 120.200 -0.027 0.000 2.176 192 E HA 0.411 4.758 4.350 -0.004 0.000 0.267 192 E C -0.956 175.589 176.600 -0.092 0.000 0.893 192 E CA -0.596 55.773 56.400 -0.050 0.000 0.761 192 E CB 1.138 30.807 29.700 -0.051 0.000 1.133 192 E HN 0.565 nan 8.360 nan 0.000 0.409 193 E N 3.308 123.416 120.200 -0.153 0.000 2.238 193 E HA 0.394 4.742 4.350 -0.004 0.000 0.267 193 E C -1.057 175.267 176.600 -0.461 0.000 0.887 193 E CA -0.926 55.267 56.400 -0.346 0.000 0.769 193 E CB 2.248 31.657 29.700 -0.485 0.000 1.187 193 E HN 0.288 nan 8.360 nan 0.000 0.416 194 K N 1.930 122.029 120.400 -0.502 0.000 2.259 194 K HA 0.525 4.843 4.320 -0.004 0.000 0.249 194 K C -1.058 175.191 176.600 -0.586 0.000 0.942 194 K CA -0.654 55.389 56.287 -0.406 0.000 0.816 194 K CB 1.405 33.801 32.500 -0.173 0.000 1.155 194 K HN 0.296 nan 8.250 nan 0.000 0.428 195 F N 1.434 121.373 119.950 -0.018 0.000 2.508 195 F HA 0.254 4.782 4.527 0.002 0.000 0.325 195 F C 0.676 176.473 175.800 -0.005 0.000 1.090 195 F CA -0.997 56.997 58.000 -0.010 0.000 0.945 195 F CB 1.373 40.367 39.000 -0.010 0.000 1.156 195 F HN 0.592 nan 8.300 nan 0.000 0.463 196 N N 0.264 119.068 118.700 0.174 0.000 2.476 196 N HA 0.194 4.932 4.740 -0.004 0.000 0.287 196 N C 0.250 175.822 175.510 0.103 0.000 1.262 196 N CA -0.592 52.520 53.050 0.104 0.000 0.980 196 N CB 0.352 38.875 38.487 0.062 0.000 1.163 196 N HN 0.512 nan 8.380 nan 0.000 0.592 197 E N -0.803 119.436 120.200 0.066 0.000 2.338 197 E HA -0.034 4.314 4.350 -0.004 0.000 0.197 197 E C 0.610 177.236 176.600 0.043 0.000 1.007 197 E CA 1.013 57.444 56.400 0.051 0.000 0.849 197 E CB -0.094 29.628 29.700 0.037 0.000 0.774 197 E HN 0.532 nan 8.360 nan 0.000 0.506 198 K N -0.625 119.804 120.400 0.048 0.000 2.404 198 K HA 0.129 4.447 4.320 -0.004 0.000 0.194 198 K C 0.778 177.406 176.600 0.047 0.000 1.023 198 K CA 0.507 56.818 56.287 0.039 0.000 1.094 198 K CB 0.580 33.101 32.500 0.035 0.000 0.841 198 K HN 0.245 nan 8.250 nan 0.000 0.523 199 G N 2.173 111.017 108.800 0.073 0.000 2.148 199 G HA2 -0.276 3.682 3.960 -0.004 0.000 0.254 199 G HA3 -0.276 3.682 3.960 -0.004 0.000 0.254 199 G C -0.358 174.648 174.900 0.175 0.000 0.981 199 G CA 0.096 45.241 45.100 0.075 0.000 0.670 199 G HN 0.400 nan 8.290 nan 0.000 0.528 200 E N -0.358 119.946 120.200 0.173 0.000 2.313 200 E HA 0.462 4.810 4.350 -0.004 0.000 0.272 200 E C 0.478 177.199 176.600 0.201 0.000 1.038 200 E CA -0.790 55.707 56.400 0.162 0.000 0.863 200 E CB 1.844 31.590 29.700 0.078 0.000 1.060 200 E HN 0.085 nan 8.360 nan 0.000 0.402 201 V N 3.008 122.991 119.914 0.114 0.000 2.446 201 V HA -0.070 4.048 4.120 -0.004 0.000 0.276 201 V C 1.191 177.231 176.094 -0.090 0.000 1.030 201 V CA 0.700 62.931 62.300 -0.114 0.000 1.033 201 V CB 0.727 32.466 31.823 -0.140 0.000 0.993 201 V HN 0.843 nan 8.190 nan 0.000 0.477 202 S N 2.957 118.584 115.700 -0.122 0.000 2.497 202 S HA 0.271 4.739 4.470 -0.004 0.000 0.218 202 S C 0.363 174.922 174.600 -0.068 0.000 1.023 202 S CA -0.310 57.851 58.200 -0.066 0.000 0.913 202 S CB 0.311 63.488 63.200 -0.039 0.000 0.800 202 S HN 0.772 nan 8.310 nan 0.000 0.505 203 E N 0.219 120.352 120.200 -0.112 0.000 2.366 203 E HA 0.550 4.897 4.350 -0.004 0.000 0.278 203 E C -1.615 174.931 176.600 -0.090 0.000 0.923 203 E CA -0.715 55.645 56.400 -0.067 0.000 0.761 203 E CB 2.285 31.947 29.700 -0.063 0.000 1.231 203 E HN 0.171 nan 8.360 nan 0.000 0.443 204 K N 2.762 123.166 120.400 0.007 0.000 2.553 204 K HA 0.446 4.764 4.320 -0.004 0.000 0.250 204 K C -1.649 174.994 176.600 0.071 0.000 0.953 204 K CA -0.435 55.869 56.287 0.029 0.000 0.800 204 K CB 1.269 33.818 32.500 0.081 0.000 1.243 204 K HN 0.504 nan 8.250 nan 0.000 0.435 205 I N 6.049 126.619 120.570 0.000 0.000 2.389 205 I HA 0.365 4.533 4.170 -0.004 0.000 0.288 205 I C -0.318 175.788 176.117 -0.018 0.000 0.999 205 I CA -0.941 60.336 61.300 -0.039 0.000 1.129 205 I CB 1.587 39.551 38.000 -0.060 0.000 1.288 205 I HN 0.486 nan 8.210 nan 0.000 0.444 206 I N 5.641 126.194 120.570 -0.029 0.000 2.330 206 I HA 0.249 4.417 4.170 -0.004 0.000 0.289 206 I C -0.079 176.016 176.117 -0.037 0.000 1.001 206 I CA -0.181 61.116 61.300 -0.004 0.000 1.193 206 I CB 1.552 39.577 38.000 0.042 0.000 1.345 206 I HN 0.501 nan 8.210 nan 0.000 0.461 207 T N 6.403 120.941 114.554 -0.027 0.000 2.767 207 T HA 0.432 4.779 4.350 -0.004 0.000 0.284 207 T C 0.215 174.903 174.700 -0.020 0.000 0.973 207 T CA -0.603 61.477 62.100 -0.032 0.000 0.996 207 T CB 0.968 69.817 68.868 -0.032 0.000 0.927 207 T HN 0.463 nan 8.240 nan 0.000 0.456 208 R N 1.194 121.681 120.500 -0.021 0.000 2.546 208 R HA 0.548 4.886 4.340 -0.004 0.000 0.266 208 R C 1.552 177.845 176.300 -0.010 0.000 1.086 208 R CA -0.504 55.590 56.100 -0.010 0.000 1.160 208 R CB 0.363 30.658 30.300 -0.009 0.000 1.138 208 R HN 0.716 nan 8.270 nan 0.000 0.567 209 A N 1.066 123.884 122.820 -0.004 0.000 2.067 209 A HA -0.165 4.153 4.320 -0.004 0.000 0.219 209 A C 1.148 178.728 177.584 -0.007 0.000 1.158 209 A CA 1.826 53.861 52.037 -0.004 0.000 0.661 209 A CB -0.488 18.513 19.000 0.001 0.000 0.801 209 A HN 0.850 nan 8.150 nan 0.000 0.452 210 D N -2.730 117.666 120.400 -0.008 0.000 2.349 210 D HA 0.295 4.932 4.640 -0.004 0.000 0.224 210 D C 1.202 177.488 176.300 -0.022 0.000 1.029 210 D CA 1.017 55.010 54.000 -0.012 0.000 0.879 210 D CB -0.280 40.516 40.800 -0.007 0.000 0.906 210 D HN 0.642 nan 8.370 nan 0.000 0.528 211 G N -0.197 108.587 108.800 -0.026 0.000 2.234 211 G HA2 -0.283 3.675 3.960 -0.004 0.000 0.235 211 G HA3 -0.283 3.675 3.960 -0.004 0.000 0.235 211 G C 0.618 175.489 174.900 -0.047 0.000 0.997 211 G CA 0.392 45.472 45.100 -0.034 0.000 0.623 211 G HN 0.799 nan 8.290 nan 0.000 0.514 212 T N -0.789 113.734 114.554 -0.051 0.000 2.828 212 T HA 0.698 5.046 4.350 -0.004 0.000 0.290 212 T C 0.242 174.902 174.700 -0.067 0.000 1.019 212 T CA -0.003 62.055 62.100 -0.070 0.000 1.031 212 T CB 1.652 70.475 68.868 -0.074 0.000 1.001 212 T HN 0.626 nan 8.240 nan 0.000 0.531 213 R N 0.410 120.858 120.500 -0.087 0.000 2.771 213 R HA 0.586 4.923 4.340 -0.004 0.000 0.274 213 R C -1.133 175.083 176.300 -0.140 0.000 0.987 213 R CA -0.943 55.097 56.100 -0.099 0.000 0.908 213 R CB 1.911 32.151 30.300 -0.099 0.000 1.213 213 R HN 0.528 nan 8.270 nan 0.000 0.468 214 L N 1.940 123.051 121.223 -0.187 0.000 2.313 214 L HA 0.415 4.753 4.340 -0.004 0.000 0.283 214 L C -0.338 176.245 176.870 -0.480 0.000 1.013 214 L CA -0.388 54.235 54.840 -0.362 0.000 0.816 214 L CB 1.689 43.504 42.059 -0.408 0.000 1.236 214 L HN 0.485 nan 8.230 nan 0.000 0.419 215 E N 3.602 123.502 120.200 -0.500 0.000 2.155 215 E HA 0.361 4.709 4.350 -0.004 0.000 0.264 215 E C -1.641 174.718 176.600 -0.402 0.000 0.886 215 E CA -0.560 55.629 56.400 -0.352 0.000 0.752 215 E CB 1.728 31.319 29.700 -0.181 0.000 1.133 215 E HN 0.367 nan 8.360 nan 0.000 0.414 216 Y N 1.374 121.648 120.300 -0.043 0.000 2.335 216 Y HA 0.345 4.892 4.550 -0.004 0.000 0.338 216 Y C 0.592 176.463 175.900 -0.049 0.000 0.977 216 Y CA -0.718 57.356 58.100 -0.043 0.000 1.114 216 Y CB 1.845 40.277 38.460 -0.046 0.000 1.182 216 Y HN 0.395 nan 8.280 nan 0.000 0.463 217 T N -1.538 113.081 114.554 0.107 0.000 2.906 217 T HA 0.589 4.937 4.350 -0.004 0.000 0.295 217 T C 0.569 175.288 174.700 0.033 0.000 1.075 217 T CA -0.600 61.524 62.100 0.040 0.000 1.005 217 T CB 1.612 70.487 68.868 0.012 0.000 1.136 217 T HN 1.112 nan 8.240 nan 0.000 0.498 218 G N 1.302 110.108 108.800 0.011 0.000 2.305 218 G HA2 -0.207 3.751 3.960 -0.004 0.000 0.287 218 G HA3 -0.207 3.751 3.960 -0.004 0.000 0.287 218 G C 0.061 174.963 174.900 0.003 0.000 1.036 218 G CA 0.072 45.175 45.100 0.006 0.000 0.887 218 G HN 1.003 nan 8.290 nan 0.000 0.505 219 I N 0.289 120.857 120.570 -0.004 0.000 2.533 219 I HA 0.131 4.299 4.170 -0.004 0.000 0.284 219 I C 1.196 177.302 176.117 -0.017 0.000 1.109 219 I CA 0.250 61.539 61.300 -0.019 0.000 1.412 219 I CB 0.473 38.450 38.000 -0.038 0.000 1.396 219 I HN 0.116 nan 8.210 nan 0.000 0.543 220 K N 3.826 124.215 120.400 -0.019 0.000 2.127 220 K HA 0.280 4.598 4.320 -0.004 0.000 0.240 220 K C 1.037 177.630 176.600 -0.013 0.000 1.024 220 K CA -0.631 55.649 56.287 -0.013 0.000 0.918 220 K CB 0.726 33.218 32.500 -0.012 0.000 1.108 220 K HN 0.455 nan 8.250 nan 0.000 0.485 221 S N 1.447 117.143 115.700 -0.006 0.000 2.469 221 S HA -0.126 4.342 4.470 -0.004 0.000 0.238 221 S C 0.960 175.555 174.600 -0.009 0.000 0.998 221 S CA 1.552 59.750 58.200 -0.003 0.000 0.957 221 S CB -0.291 62.910 63.200 0.001 0.000 0.764 221 S HN 0.683 nan 8.310 nan 0.000 0.514 222 D N -0.102 120.289 120.400 -0.015 0.000 2.342 222 D HA 0.218 4.856 4.640 -0.004 0.000 0.221 222 D C 1.122 177.402 176.300 -0.034 0.000 1.101 222 D CA 0.533 54.521 54.000 -0.021 0.000 0.837 222 D CB -0.476 40.313 40.800 -0.019 0.000 0.938 222 D HN 0.311 nan 8.370 nan 0.000 0.508 223 G N 0.503 109.278 108.800 -0.041 0.000 2.148 223 G HA2 -0.282 3.675 3.960 -0.004 0.000 0.254 223 G HA3 -0.282 3.675 3.960 -0.004 0.000 0.254 223 G C 0.342 175.189 174.900 -0.087 0.000 0.981 223 G CA 0.552 45.611 45.100 -0.068 0.000 0.670 223 G HN 0.823 nan 8.290 nan 0.000 0.528 224 S N -0.762 114.902 115.700 -0.061 0.000 2.687 224 S HA 0.969 5.437 4.470 -0.004 0.000 0.283 224 S C 0.462 175.038 174.600 -0.040 0.000 1.170 224 S CA 0.477 58.644 58.200 -0.055 0.000 1.008 224 S CB 2.817 65.997 63.200 -0.034 0.000 1.026 224 S HN 2.071 nan 8.310 nan 0.000 0.541 225 G N 0.338 109.125 108.800 -0.020 0.000 2.341 225 G HA2 0.427 4.385 3.960 -0.004 0.000 0.299 225 G HA3 0.427 4.385 3.960 -0.004 0.000 0.299 225 G C -1.846 173.082 174.900 0.046 0.000 1.274 225 G CA -0.943 44.163 45.100 0.012 0.000 0.853 225 G HN 0.804 nan 8.290 nan 0.000 0.493 226 K N -0.018 120.422 120.400 0.065 0.000 2.143 226 K HA 0.788 5.106 4.320 -0.004 0.000 0.272 226 K C -0.086 176.592 176.600 0.130 0.000 1.001 226 K CA 0.265 56.594 56.287 0.070 0.000 0.915 226 K CB 1.303 33.827 32.500 0.039 0.000 1.047 226 K HN 1.120 nan 8.250 nan 0.000 0.458 227 A N 3.866 126.748 122.820 0.104 0.000 2.365 227 A HA 0.616 4.934 4.320 -0.004 0.000 0.318 227 A C -1.302 176.263 177.584 -0.032 0.000 1.091 227 A CA -0.750 51.328 52.037 0.068 0.000 0.763 227 A CB 0.940 20.037 19.000 0.161 0.000 1.248 227 A HN 0.681 nan 8.150 nan 0.000 0.442 228 K N 1.675 122.001 120.400 -0.124 0.000 2.443 228 K HA 0.434 4.751 4.320 -0.004 0.000 0.252 228 K C -1.210 175.304 176.600 -0.144 0.000 0.933 228 K CA -0.257 55.971 56.287 -0.097 0.000 0.792 228 K CB 1.713 34.164 32.500 -0.082 0.000 1.185 228 K HN 0.789 nan 8.250 nan 0.000 0.425 229 E N 3.550 123.696 120.200 -0.090 0.000 2.133 229 E HA 0.253 4.600 4.350 -0.004 0.000 0.274 229 E C -1.289 175.256 176.600 -0.092 0.000 0.930 229 E CA -0.849 55.492 56.400 -0.097 0.000 0.770 229 E CB 1.582 31.250 29.700 -0.053 0.000 1.104 229 E HN 0.299 nan 8.360 nan 0.000 0.403 230 V N 6.477 126.321 119.914 -0.117 0.000 2.318 230 V HA 0.237 4.355 4.120 -0.004 0.000 0.271 230 V C -0.110 175.883 176.094 -0.168 0.000 1.030 230 V CA -0.573 61.651 62.300 -0.125 0.000 0.844 230 V CB 0.450 32.210 31.823 -0.105 0.000 1.015 230 V HN 0.599 nan 8.190 nan 0.000 0.460 231 L N 3.840 124.900 121.223 -0.272 0.000 2.298 231 L HA 0.564 4.902 4.340 -0.004 0.000 0.268 231 L C 0.487 177.131 176.870 -0.376 0.000 1.010 231 L CA -1.035 53.575 54.840 -0.384 0.000 0.812 231 L CB 1.438 43.071 42.059 -0.710 0.000 1.331 231 L HN 0.506 nan 8.230 nan 0.000 0.450 232 K N 0.905 121.115 120.400 -0.317 0.000 2.351 232 K HA 0.346 4.664 4.320 -0.004 0.000 0.287 232 K C 0.688 177.165 176.600 -0.205 0.000 1.068 232 K CA 0.716 56.885 56.287 -0.197 0.000 0.998 232 K CB -0.143 32.292 32.500 -0.109 0.000 0.968 232 K HN 0.904 nan 8.250 nan 0.000 0.464 233 G N 2.567 111.296 108.800 -0.118 0.000 2.195 233 G HA2 -0.258 3.700 3.960 -0.004 0.000 0.224 233 G HA3 -0.258 3.700 3.960 -0.004 0.000 0.224 233 G C -0.520 174.483 174.900 0.173 0.000 0.990 233 G CA 0.287 45.416 45.100 0.048 0.000 0.639 233 G HN 0.700 nan 8.290 nan 0.000 0.514 234 Y N -2.838 117.453 120.300 -0.015 0.000 2.702 234 Y HA 0.678 5.226 4.550 -0.003 0.000 0.336 234 Y C -0.882 175.010 175.900 -0.014 0.000 1.203 234 Y CA -1.585 56.507 58.100 -0.013 0.000 1.072 234 Y CB 0.892 39.345 38.460 -0.011 0.000 1.327 234 Y HN 0.462 nan 8.280 nan 0.000 0.456 235 V N 3.123 123.125 119.914 0.146 0.000 2.540 235 V HA 0.539 4.657 4.120 -0.004 0.000 0.302 235 V C -0.434 175.740 176.094 0.133 0.000 1.035 235 V CA -0.793 61.544 62.300 0.061 0.000 0.873 235 V CB 1.684 33.519 31.823 0.019 0.000 0.992 235 V HN 0.721 nan 8.190 nan 0.000 0.428 236 L N 3.912 125.197 121.223 0.104 0.000 2.331 236 L HA 0.685 5.023 4.340 -0.004 0.000 0.275 236 L C -0.021 176.873 176.870 0.039 0.000 1.022 236 L CA -0.505 54.394 54.840 0.098 0.000 0.812 236 L CB 1.704 43.837 42.059 0.123 0.000 1.257 236 L HN 0.601 nan 8.230 nan 0.000 0.435 237 E N 0.548 120.768 120.200 0.033 0.000 2.312 237 E HA 0.771 5.119 4.350 -0.004 0.000 0.267 237 E C -0.384 176.227 176.600 0.017 0.000 0.894 237 E CA -0.618 55.792 56.400 0.016 0.000 0.773 237 E CB 2.841 32.549 29.700 0.014 0.000 1.241 237 E HN 0.781 nan 8.360 nan 0.000 0.432 238 G N 0.414 109.225 108.800 0.017 0.000 2.435 238 G HA2 0.330 4.288 3.960 -0.004 0.000 0.228 238 G HA3 0.330 4.288 3.960 -0.004 0.000 0.228 238 G C -1.085 173.835 174.900 0.034 0.000 1.198 238 G CA -0.131 44.982 45.100 0.022 0.000 0.948 238 G HN 0.542 nan 8.290 nan 0.000 0.487 239 T N -1.976 112.602 114.554 0.041 0.000 2.916 239 T HA 0.710 5.058 4.350 -0.004 0.000 0.292 239 T C -1.208 173.536 174.700 0.073 0.000 1.055 239 T CA -0.615 61.514 62.100 0.048 0.000 1.009 239 T CB 2.085 70.965 68.868 0.020 0.000 1.118 239 T HN 1.260 nan 8.240 nan 0.000 0.497 240 L N 2.317 123.578 121.223 0.062 0.000 2.322 240 L HA 0.787 5.124 4.340 -0.004 0.000 0.281 240 L C 0.097 176.938 176.870 -0.049 0.000 1.014 240 L CA 0.112 54.948 54.840 -0.007 0.000 0.815 240 L CB 1.718 43.719 42.059 -0.097 0.000 1.247 240 L HN 1.193 nan 8.230 nan 0.000 0.421 241 T N 1.269 115.785 114.554 -0.064 0.000 2.907 241 T HA 0.681 5.029 4.350 -0.004 0.000 0.290 241 T C 0.970 175.616 174.700 -0.089 0.000 1.066 241 T CA -0.238 61.822 62.100 -0.067 0.000 1.012 241 T CB 1.400 70.242 68.868 -0.044 0.000 1.184 241 T HN 0.704 nan 8.240 nan 0.000 0.522 242 A N 0.396 123.171 122.820 -0.075 0.000 2.024 242 A HA -0.084 4.234 4.320 -0.004 0.000 0.220 242 A C 1.961 179.510 177.584 -0.058 0.000 1.164 242 A CA 1.979 53.974 52.037 -0.071 0.000 0.643 242 A CB -1.071 17.897 19.000 -0.052 0.000 0.806 242 A HN 0.987 nan 8.150 nan 0.000 0.451 243 E N 0.206 120.378 120.200 -0.048 0.000 2.051 243 E HA 0.020 4.368 4.350 -0.004 0.000 0.189 243 E C 0.639 177.215 176.600 -0.041 0.000 0.979 243 E CA 1.150 57.527 56.400 -0.039 0.000 0.803 243 E CB -0.241 29.440 29.700 -0.033 0.000 0.761 243 E HN 0.759 nan 8.360 nan 0.000 0.451 244 K N -0.806 119.567 120.400 -0.045 0.000 2.625 244 K HA 0.365 4.683 4.320 -0.004 0.000 0.284 244 K C -1.400 175.184 176.600 -0.027 0.000 0.984 244 K CA -0.803 55.462 56.287 -0.037 0.000 0.865 244 K CB 1.583 34.059 32.500 -0.040 0.000 1.468 244 K HN -0.203 nan 8.250 nan 0.000 0.407 245 T N 1.651 116.208 114.554 0.004 0.000 2.845 245 T HA 0.419 4.767 4.350 -0.004 0.000 0.288 245 T C -0.806 173.905 174.700 0.018 0.000 0.980 245 T CA -0.205 61.929 62.100 0.057 0.000 1.071 245 T CB 1.203 70.169 68.868 0.165 0.000 0.941 245 T HN 0.515 nan 8.240 nan 0.000 0.487 246 T N 4.690 119.254 114.554 0.018 0.000 2.881 246 T HA 0.456 4.804 4.350 -0.004 0.000 0.291 246 T C -0.906 173.795 174.700 0.001 0.000 0.990 246 T CA -0.770 61.322 62.100 -0.014 0.000 0.976 246 T CB 0.760 69.611 68.868 -0.028 0.000 0.970 246 T HN 0.158 nan 8.240 nan 0.000 0.438 247 L N 3.533 124.752 121.223 -0.007 0.000 2.309 247 L HA 0.732 5.070 4.340 -0.004 0.000 0.282 247 L C -0.164 176.709 176.870 0.005 0.000 1.036 247 L CA -0.829 54.017 54.840 0.010 0.000 0.806 247 L CB 1.408 43.484 42.059 0.027 0.000 1.220 247 L HN 0.405 nan 8.230 nan 0.000 0.429 248 V N 3.343 123.265 119.914 0.013 0.000 2.588 248 V HA 0.608 4.726 4.120 -0.004 0.000 0.304 248 V C -0.289 175.816 176.094 0.018 0.000 1.042 248 V CA -0.703 61.602 62.300 0.008 0.000 0.877 248 V CB 2.758 34.581 31.823 0.000 0.000 0.996 248 V HN 0.463 nan 8.190 nan 0.000 0.425 249 V N 3.974 123.899 119.914 0.018 0.000 2.487 249 V HA 0.581 4.698 4.120 -0.004 0.000 0.298 249 V C -0.376 175.723 176.094 0.008 0.000 1.028 249 V CA -0.892 61.416 62.300 0.014 0.000 0.860 249 V CB 1.918 33.751 31.823 0.016 0.000 0.991 249 V HN 0.827 nan 8.190 nan 0.000 0.427 250 K N 3.397 123.798 120.400 0.003 0.000 2.244 250 K HA 0.710 5.028 4.320 -0.004 0.000 0.260 250 K C -0.893 175.706 176.600 -0.002 0.000 0.951 250 K CA -0.334 55.953 56.287 0.001 0.000 0.826 250 K CB 1.614 34.114 32.500 0.000 0.000 1.108 250 K HN 0.750 nan 8.250 nan 0.000 0.433 251 E N 3.208 123.407 120.200 -0.001 0.000 2.281 251 E HA 0.522 4.870 4.350 -0.004 0.000 0.266 251 E C 0.140 176.739 176.600 -0.001 0.000 0.893 251 E CA 0.169 56.567 56.400 -0.003 0.000 0.798 251 E CB 0.927 30.624 29.700 -0.005 0.000 1.245 251 E HN 0.705 nan 8.360 nan 0.000 0.410 252 G N 3.352 112.151 108.800 -0.002 0.000 2.611 252 G HA2 -0.402 3.556 3.960 -0.004 0.000 0.301 252 G HA3 -0.402 3.556 3.960 -0.004 0.000 0.301 252 G C 0.927 175.827 174.900 -0.001 0.000 1.233 252 G CA 0.908 46.007 45.100 -0.001 0.000 0.993 252 G HN 1.104 nan 8.290 nan 0.000 0.553 253 T N -1.250 113.304 114.554 0.000 0.000 3.129 253 T HA 0.489 4.837 4.350 -0.004 0.000 0.251 253 T C 0.753 175.454 174.700 0.001 0.000 1.117 253 T CA 0.814 62.914 62.100 0.000 0.000 1.034 253 T CB 0.228 69.096 68.868 -0.000 0.000 0.968 253 T HN 0.858 nan 8.240 nan 0.000 0.526 254 V N 1.900 121.816 119.914 0.002 0.000 2.481 254 V HA 0.502 4.620 4.120 -0.004 0.000 0.286 254 V C 0.061 176.158 176.094 0.004 0.000 1.042 254 V CA -0.530 61.773 62.300 0.005 0.000 0.928 254 V CB 1.561 33.389 31.823 0.009 0.000 0.986 254 V HN 0.352 nan 8.190 nan 0.000 0.462 255 T N 5.616 120.172 114.554 0.003 0.000 2.841 255 T HA 0.517 4.865 4.350 -0.004 0.000 0.285 255 T C -0.816 173.885 174.700 0.001 0.000 0.991 255 T CA -0.295 61.805 62.100 0.001 0.000 0.966 255 T CB 1.341 70.206 68.868 -0.005 0.000 0.962 255 T HN 0.430 nan 8.240 nan 0.000 0.438 256 L N 3.340 124.567 121.223 0.008 0.000 2.282 256 L HA 0.700 5.038 4.340 -0.004 0.000 0.288 256 L C -0.436 176.426 176.870 -0.013 0.000 1.033 256 L CA 0.166 55.013 54.840 0.011 0.000 0.807 256 L CB 1.320 43.410 42.059 0.051 0.000 1.209 256 L HN 0.543 nan 8.230 nan 0.000 0.423 257 S N 4.861 120.527 115.700 -0.057 0.000 2.498 257 S HA 0.435 4.903 4.470 -0.004 0.000 0.317 257 S C -0.715 173.784 174.600 -0.169 0.000 1.090 257 S CA -0.694 57.454 58.200 -0.087 0.000 1.089 257 S CB 1.054 64.202 63.200 -0.087 0.000 0.997 257 S HN 0.541 nan 8.310 nan 0.000 0.470 258 K N 3.702 124.014 120.400 -0.146 0.000 2.334 258 K HA 0.260 4.578 4.320 -0.004 0.000 0.265 258 K C -0.910 175.579 176.600 -0.186 0.000 1.039 258 K CA -0.533 55.614 56.287 -0.233 0.000 0.920 258 K CB 0.272 32.704 32.500 -0.113 0.000 1.160 258 K HN 0.509 nan 8.250 nan 0.000 0.451 259 N N 4.720 123.268 118.700 -0.253 0.000 2.479 259 N HA 0.351 5.088 4.740 -0.004 0.000 0.285 259 N C -0.539 174.886 175.510 -0.141 0.000 1.075 259 N CA -0.216 52.731 53.050 -0.171 0.000 0.967 259 N CB 1.382 39.757 38.487 -0.187 0.000 1.137 259 N HN 0.504 nan 8.380 nan 0.000 0.472 260 I N 0.979 121.509 120.570 -0.066 0.000 2.439 260 I HA 0.124 4.291 4.170 -0.004 0.000 0.285 260 I C 0.709 176.819 176.117 -0.010 0.000 1.021 260 I CA -0.664 60.620 61.300 -0.028 0.000 1.091 260 I CB 1.627 39.636 38.000 0.014 0.000 1.242 260 I HN 0.454 nan 8.210 nan 0.000 0.439 261 S N 5.286 120.979 115.700 -0.012 0.000 2.617 261 S HA 0.267 4.735 4.470 -0.004 0.000 0.259 261 S C 1.005 175.607 174.600 0.003 0.000 1.301 261 S CA -0.480 57.715 58.200 -0.009 0.000 0.984 261 S CB 1.099 64.296 63.200 -0.005 0.000 0.954 261 S HN 0.630 nan 8.310 nan 0.000 0.572 262 K N 0.651 121.047 120.400 -0.006 0.000 2.211 262 K HA -0.091 4.227 4.320 -0.004 0.000 0.204 262 K C 2.058 178.664 176.600 0.009 0.000 1.047 262 K CA 1.570 57.853 56.287 -0.006 0.000 0.935 262 K CB -0.432 32.057 32.500 -0.017 0.000 0.728 262 K HN 0.799 nan 8.250 nan 0.000 0.452 263 S N -1.011 114.697 115.700 0.012 0.000 2.575 263 S HA 0.172 4.640 4.470 -0.004 0.000 0.215 263 S C 1.215 175.831 174.600 0.025 0.000 0.966 263 S CA 0.272 58.482 58.200 0.018 0.000 0.911 263 S CB 0.622 63.831 63.200 0.016 0.000 0.780 263 S HN 0.423 nan 8.310 nan 0.000 0.514 264 G N 1.031 109.848 108.800 0.028 0.000 2.159 264 G HA2 -0.259 3.699 3.960 -0.004 0.000 0.227 264 G HA3 -0.259 3.699 3.960 -0.004 0.000 0.227 264 G C -0.232 174.689 174.900 0.035 0.000 0.986 264 G CA 0.062 45.183 45.100 0.034 0.000 0.651 264 G HN 0.700 nan 8.290 nan 0.000 0.523 265 E N 0.657 120.875 120.200 0.031 0.000 2.324 265 E HA 0.434 4.782 4.350 -0.004 0.000 0.271 265 E C 0.139 176.750 176.600 0.018 0.000 1.028 265 E CA -0.437 55.988 56.400 0.042 0.000 0.890 265 E CB 0.810 30.536 29.700 0.045 0.000 1.004 265 E HN 0.112 nan 8.360 nan 0.000 0.431 266 V N 4.401 124.336 119.914 0.035 0.000 2.439 266 V HA 0.288 4.406 4.120 -0.004 0.000 0.282 266 V C -0.089 175.924 176.094 -0.134 0.000 1.039 266 V CA -0.282 61.985 62.300 -0.055 0.000 0.913 266 V CB 1.317 33.136 31.823 -0.005 0.000 0.983 266 V HN 0.776 nan 8.190 nan 0.000 0.460 267 S N 3.929 119.369 115.700 -0.433 0.000 2.549 267 S HA 0.870 5.338 4.470 -0.004 0.000 0.280 267 S C -1.140 172.726 174.600 -1.223 0.000 1.109 267 S CA -0.760 56.852 58.200 -0.980 0.000 0.905 267 S CB 2.026 64.888 63.200 -0.563 0.000 1.081 267 S HN 0.379 nan 8.310 nan 0.000 0.477 268 V N 2.227 121.018 119.914 -1.872 0.000 2.735 268 V HA 0.711 4.829 4.120 -0.004 0.000 0.310 268 V C -0.442 175.282 176.094 -0.617 0.000 1.061 268 V CA -0.691 60.938 62.300 -1.118 0.000 0.913 268 V CB 1.621 32.682 31.823 -1.270 0.000 1.005 268 V HN 1.106 nan 8.190 nan 0.000 0.428 269 E N 4.104 124.107 120.200 -0.329 0.000 2.392 269 E HA 0.845 5.193 4.350 -0.004 0.000 0.269 269 E C -1.521 175.034 176.600 -0.075 0.000 0.924 269 E CA -0.990 55.321 56.400 -0.148 0.000 0.784 269 E CB 3.264 32.889 29.700 -0.124 0.000 1.292 269 E HN 0.508 nan 8.360 nan 0.000 0.447 270 L N 1.368 122.577 121.223 -0.023 0.000 2.431 270 L HA 0.554 4.892 4.340 -0.004 0.000 0.266 270 L C -1.691 175.178 176.870 -0.001 0.000 0.978 270 L CA -0.511 54.328 54.840 -0.001 0.000 0.822 270 L CB 2.034 44.111 42.059 0.029 0.000 1.310 270 L HN 0.756 nan 8.230 nan 0.000 0.409 271 N N 2.182 120.880 118.700 -0.003 0.000 2.249 271 N HA 0.318 5.056 4.740 -0.004 0.000 0.296 271 N C -2.144 173.367 175.510 0.001 0.000 1.051 271 N CA -0.441 52.608 53.050 -0.002 0.000 0.815 271 N CB 2.142 40.624 38.487 -0.008 0.000 1.487 271 N HN 0.618 nan 8.380 nan 0.000 0.475 272 D N 0.985 121.386 120.400 0.002 0.000 2.649 272 D HA 0.194 4.832 4.640 -0.004 0.000 0.249 272 D C 0.883 177.183 176.300 -0.000 0.000 1.112 272 D CA -0.290 53.711 54.000 0.002 0.000 0.850 272 D CB 1.886 42.688 40.800 0.003 0.000 1.399 272 D HN 0.609 nan 8.370 nan 0.000 0.503 273 T N 0.145 114.699 114.554 -0.001 0.000 3.100 273 T HA 0.018 4.365 4.350 -0.004 0.000 0.253 273 T C 0.712 175.412 174.700 -0.001 0.000 1.118 273 T CA -0.309 61.791 62.100 -0.001 0.000 1.058 273 T CB -0.032 68.835 68.868 -0.002 0.000 0.953 273 T HN 0.238 nan 8.240 nan 0.000 0.515 274 D N 2.746 123.145 120.400 -0.001 0.000 2.525 274 D HA 0.007 4.645 4.640 -0.004 0.000 0.235 274 D C 1.046 177.345 176.300 -0.001 0.000 1.137 274 D CA 0.548 54.548 54.000 -0.001 0.000 0.868 274 D CB 0.904 41.704 40.800 -0.000 0.000 1.180 274 D HN 0.429 nan 8.370 nan 0.000 0.465 275 S N 1.070 116.769 115.700 -0.001 0.000 2.578 275 S HA 0.095 4.563 4.470 -0.004 0.000 0.231 275 S C 0.485 175.084 174.600 -0.002 0.000 0.994 275 S CA -0.572 57.627 58.200 -0.002 0.000 0.956 275 S CB 0.214 63.413 63.200 -0.002 0.000 0.870 275 S HN 0.231 nan 8.310 nan 0.000 0.494 276 S N 1.385 117.084 115.700 -0.002 0.000 2.411 276 S HA 0.636 5.104 4.470 -0.004 0.000 0.294 276 S C 1.364 175.962 174.600 -0.003 0.000 1.115 276 S CA -0.063 58.136 58.200 -0.002 0.000 1.071 276 S CB 0.630 63.829 63.200 -0.002 0.000 0.967 276 S HN 0.592 nan 8.310 nan 0.000 0.488 277 A N 5.148 127.966 122.820 -0.003 0.000 2.042 277 A HA -0.088 4.230 4.320 -0.004 0.000 0.222 277 A C 2.284 179.865 177.584 -0.005 0.000 1.167 277 A CA 2.127 54.161 52.037 -0.004 0.000 0.649 277 A CB -1.058 17.939 19.000 -0.004 0.000 0.809 277 A HN 1.151 nan 8.150 nan 0.000 0.457 278 A N -1.026 121.792 122.820 -0.004 0.000 1.897 278 A HA 0.004 4.322 4.320 -0.004 0.000 0.215 278 A C 2.299 179.880 177.584 -0.004 0.000 1.181 278 A CA 2.363 54.398 52.037 -0.004 0.000 0.620 278 A CB -0.680 18.319 19.000 -0.003 0.000 0.821 278 A HN 0.872 nan 8.150 nan 0.000 0.443 279 T N -3.962 110.590 114.554 -0.003 0.000 2.959 279 T HA 0.222 4.570 4.350 -0.004 0.000 0.254 279 T C 0.701 175.400 174.700 -0.002 0.000 1.003 279 T CA 0.140 62.238 62.100 -0.002 0.000 0.950 279 T CB -0.248 68.620 68.868 -0.001 0.000 1.090 279 T HN 0.286 nan 8.240 nan 0.000 0.503 280 K N 2.088 122.487 120.400 -0.002 0.000 2.451 280 K HA 0.148 4.466 4.320 -0.004 0.000 0.280 280 K C -0.809 175.790 176.600 -0.001 0.000 1.020 280 K CA -0.068 56.219 56.287 -0.001 0.000 1.008 280 K CB 0.367 32.865 32.500 -0.002 0.000 0.917 280 K HN 0.007 nan 8.250 nan 0.000 0.478 281 K N 2.284 122.685 120.400 0.002 0.000 2.205 281 K HA 0.171 4.489 4.320 -0.004 0.000 0.279 281 K C -0.390 176.214 176.600 0.006 0.000 1.027 281 K CA -0.222 56.068 56.287 0.004 0.000 0.932 281 K CB 1.674 34.181 32.500 0.011 0.000 1.032 281 K HN 0.718 nan 8.250 nan 0.000 0.466 282 T N -1.227 113.330 114.554 0.005 0.000 2.916 282 T HA 0.891 5.239 4.350 -0.004 0.000 0.292 282 T C -0.845 173.867 174.700 0.020 0.000 1.064 282 T CA -1.101 61.005 62.100 0.010 0.000 1.011 282 T CB 1.973 70.844 68.868 0.005 0.000 1.152 282 T HN 0.455 nan 8.240 nan 0.000 0.510 283 A N 0.358 123.199 122.820 0.035 0.000 2.549 283 A HA 0.938 5.255 4.320 -0.004 0.000 0.297 283 A C -0.765 176.866 177.584 0.079 0.000 1.061 283 A CA -0.762 51.311 52.037 0.061 0.000 0.690 283 A CB 1.382 20.433 19.000 0.085 0.000 1.287 283 A HN 1.641 nan 8.150 nan 0.000 0.402 284 A N 1.193 124.073 122.820 0.101 0.000 2.365 284 A HA 0.726 5.043 4.320 -0.004 0.000 0.318 284 A C -0.969 176.742 177.584 0.211 0.000 1.091 284 A CA -0.396 51.716 52.037 0.125 0.000 0.763 284 A CB 0.995 20.037 19.000 0.070 0.000 1.248 284 A HN 1.288 nan 8.150 nan 0.000 0.442 285 W N 3.883 125.185 121.300 0.004 0.000 2.478 285 W HA 0.387 5.045 4.660 -0.004 0.000 0.318 285 W C -1.129 175.395 176.519 0.008 0.000 1.062 285 W CA -0.546 56.800 57.345 0.001 0.000 1.210 285 W CB 1.324 30.767 29.460 -0.029 0.000 1.325 285 W HN 0.718 nan 8.180 nan 0.000 0.496 286 N N 3.244 121.533 118.700 -0.684 0.000 2.511 286 N HA 0.034 4.772 4.740 -0.004 0.000 0.249 286 N C 0.783 175.703 175.510 -0.984 0.000 0.971 286 N CA 0.169 52.853 53.050 -0.610 0.000 0.938 286 N CB 1.663 39.938 38.487 -0.352 0.000 1.131 286 N HN 0.443 nan 8.380 nan 0.000 0.505 287 S N 1.451 116.770 115.700 -0.635 0.000 2.489 287 S HA -0.001 4.466 4.470 -0.004 0.000 0.228 287 S C 1.723 176.198 174.600 -0.209 0.000 0.995 287 S CA 0.772 58.755 58.200 -0.360 0.000 0.934 287 S CB -0.062 63.169 63.200 0.052 0.000 0.771 287 S HN 0.513 nan 8.310 nan 0.000 0.522 288 G N 1.781 110.461 108.800 -0.201 0.000 2.430 288 G HA2 -0.026 3.931 3.960 -0.004 0.000 0.216 288 G HA3 -0.026 3.931 3.960 -0.004 0.000 0.216 288 G C 1.500 176.324 174.900 -0.127 0.000 1.146 288 G CA 1.149 46.179 45.100 -0.117 0.000 0.793 288 G HN 0.704 nan 8.290 nan 0.000 0.537 289 T N -3.657 110.774 114.554 -0.205 0.000 3.054 289 T HA 0.318 4.666 4.350 -0.004 0.000 0.255 289 T C 1.173 175.754 174.700 -0.198 0.000 1.035 289 T CA 0.922 62.922 62.100 -0.166 0.000 0.941 289 T CB 0.160 68.939 68.868 -0.149 0.000 1.026 289 T HN 0.256 nan 8.240 nan 0.000 0.533 290 S N 0.973 116.456 115.700 -0.362 0.000 3.614 290 S HA -0.142 4.326 4.470 -0.004 0.000 0.360 290 S C -0.087 174.346 174.600 -0.278 0.000 1.023 290 S CA 0.913 58.914 58.200 -0.332 0.000 1.114 290 S CB -1.813 61.456 63.200 0.115 0.000 0.907 290 S HN 0.848 nan 8.310 nan 0.000 0.470 291 T N 1.880 116.082 114.554 -0.586 0.000 2.841 291 T HA 0.571 4.919 4.350 -0.004 0.000 0.285 291 T C -0.592 174.113 174.700 0.008 0.000 0.991 291 T CA -0.534 61.514 62.100 -0.087 0.000 0.966 291 T CB 1.561 70.399 68.868 -0.050 0.000 0.962 291 T HN 0.308 nan 8.240 nan 0.000 0.438 292 L N 3.674 125.164 121.223 0.445 0.000 2.264 292 L HA 0.537 4.875 4.340 -0.004 0.000 0.289 292 L C -0.141 176.889 176.870 0.266 0.000 1.044 292 L CA 0.213 55.323 54.840 0.450 0.000 0.807 292 L CB 0.962 43.341 42.059 0.534 0.000 1.192 292 L HN 0.610 nan 8.230 nan 0.000 0.425 293 T N 6.486 121.150 114.554 0.184 0.000 2.758 293 T HA 0.535 4.883 4.350 -0.004 0.000 0.285 293 T C 0.088 174.836 174.700 0.080 0.000 0.981 293 T CA -0.203 61.976 62.100 0.132 0.000 0.965 293 T CB 0.496 69.416 68.868 0.086 0.000 0.927 293 T HN 0.371 nan 8.240 nan 0.000 0.448 294 I N 2.718 123.326 120.570 0.064 0.000 2.440 294 I HA 0.376 4.544 4.170 -0.004 0.000 0.294 294 I C 0.497 176.590 176.117 -0.041 0.000 0.995 294 I CA -0.485 60.833 61.300 0.030 0.000 1.306 294 I CB 1.440 39.471 38.000 0.051 0.000 1.407 294 I HN 0.467 nan 8.210 nan 0.000 0.501 295 T N 5.115 119.646 114.554 -0.038 0.000 2.861 295 T HA 0.596 4.944 4.350 -0.004 0.000 0.287 295 T C -0.626 174.053 174.700 -0.036 0.000 1.003 295 T CA -0.456 61.605 62.100 -0.065 0.000 0.977 295 T CB 2.119 70.950 68.868 -0.062 0.000 0.996 295 T HN 0.227 nan 8.240 nan 0.000 0.448 296 V N 3.497 123.387 119.914 -0.040 0.000 2.638 296 V HA 0.496 4.614 4.120 -0.004 0.000 0.306 296 V C 0.322 176.401 176.094 -0.025 0.000 1.052 296 V CA -1.056 61.230 62.300 -0.023 0.000 0.885 296 V CB 1.630 33.445 31.823 -0.013 0.000 0.999 296 V HN 0.992 nan 8.190 nan 0.000 0.424 297 N N 2.943 121.632 118.700 -0.019 0.000 2.725 297 N HA -0.228 4.510 4.740 -0.004 0.000 0.251 297 N C 0.539 176.035 175.510 -0.023 0.000 1.031 297 N CA 1.138 54.178 53.050 -0.017 0.000 0.720 297 N CB -0.919 37.560 38.487 -0.012 0.000 0.930 297 N HN 1.012 nan 8.380 nan 0.000 0.543 298 S N -2.185 113.498 115.700 -0.029 0.000 3.521 298 S HA -0.252 4.216 4.470 -0.004 0.000 0.328 298 S C -0.224 174.347 174.600 -0.049 0.000 1.165 298 S CA 1.409 59.589 58.200 -0.035 0.000 0.941 298 S CB -0.831 62.354 63.200 -0.024 0.000 0.951 298 S HN 0.678 nan 8.310 nan 0.000 0.539 299 K N 0.583 120.945 120.400 -0.063 0.000 2.482 299 K HA 0.330 4.647 4.320 -0.004 0.000 0.251 299 K C -0.498 176.009 176.600 -0.155 0.000 0.936 299 K CA -0.834 55.399 56.287 -0.090 0.000 0.791 299 K CB 1.649 34.116 32.500 -0.054 0.000 1.213 299 K HN 0.060 nan 8.250 nan 0.000 0.428 300 K N 1.275 121.503 120.400 -0.287 0.000 2.451 300 K HA -0.027 4.291 4.320 -0.004 0.000 0.280 300 K C 1.023 177.350 176.600 -0.454 0.000 1.020 300 K CA 0.427 56.393 56.287 -0.535 0.000 1.008 300 K CB 0.569 32.428 32.500 -1.067 0.000 0.917 300 K HN 0.737 nan 8.250 nan 0.000 0.478 301 T N 0.104 114.518 114.554 -0.232 0.000 3.056 301 T HA 0.111 4.459 4.350 -0.004 0.000 0.243 301 T C 0.163 174.981 174.700 0.198 0.000 0.995 301 T CA -0.066 62.036 62.100 0.004 0.000 1.091 301 T CB 0.366 69.241 68.868 0.010 0.000 0.990 301 T HN 0.418 nan 8.240 nan 0.000 0.464 302 K N 0.943 121.456 120.400 0.188 0.000 2.502 302 K HA 0.596 4.914 4.320 -0.004 0.000 0.257 302 K C -2.187 174.598 176.600 0.309 0.000 0.938 302 K CA -0.856 55.592 56.287 0.267 0.000 0.819 302 K CB 2.133 34.714 32.500 0.135 0.000 1.333 302 K HN -0.044 nan 8.250 nan 0.000 0.434 303 D N 1.936 122.504 120.400 0.279 0.000 2.278 303 D HA 0.371 5.008 4.640 -0.004 0.000 0.245 303 D C -0.825 175.551 176.300 0.126 0.000 1.052 303 D CA -0.366 53.759 54.000 0.208 0.000 0.834 303 D CB 1.313 42.202 40.800 0.150 0.000 1.194 303 D HN 0.249 nan 8.370 nan 0.000 0.481 304 L N 2.209 123.531 121.223 0.165 0.000 2.280 304 L HA 0.444 4.782 4.340 -0.004 0.000 0.287 304 L C -0.482 176.491 176.870 0.172 0.000 1.023 304 L CA -0.927 53.981 54.840 0.114 0.000 0.819 304 L CB 1.524 43.699 42.059 0.194 0.000 1.212 304 L HN -0.009 nan 8.230 nan 0.000 0.420 305 V N 3.650 123.568 119.914 0.007 0.000 2.398 305 V HA 0.354 4.472 4.120 -0.004 0.000 0.286 305 V C -0.424 175.653 176.094 -0.029 0.000 1.026 305 V CA -0.372 61.981 62.300 0.089 0.000 0.868 305 V CB 1.442 33.285 31.823 0.034 0.000 0.982 305 V HN 0.355 nan 8.190 nan 0.000 0.443 306 F N 3.371 123.430 119.950 0.182 0.000 2.313 306 F HA 0.436 4.961 4.527 -0.004 0.000 0.369 306 F C 1.070 176.952 175.800 0.137 0.000 1.109 306 F CA -0.533 57.577 58.000 0.183 0.000 1.132 306 F CB 1.313 40.473 39.000 0.268 0.000 1.291 306 F HN 0.589 nan 8.300 nan 0.000 0.496 307 T N -1.430 113.227 114.554 0.171 0.000 2.816 307 T HA 0.185 4.533 4.350 -0.004 0.000 0.282 307 T C 1.267 176.035 174.700 0.113 0.000 0.993 307 T CA -0.659 61.508 62.100 0.111 0.000 0.994 307 T CB 1.331 70.230 68.868 0.052 0.000 1.025 307 T HN 0.401 nan 8.240 nan 0.000 0.529 308 S N 0.406 116.153 115.700 0.078 0.000 2.447 308 S HA -0.017 4.451 4.470 -0.004 0.000 0.233 308 S C 1.737 176.368 174.600 0.052 0.000 1.006 308 S CA 0.613 58.853 58.200 0.067 0.000 0.957 308 S CB -0.294 62.935 63.200 0.048 0.000 0.773 308 S HN 0.747 nan 8.310 nan 0.000 0.507 309 S N 1.648 117.373 115.700 0.041 0.000 2.660 309 S HA 0.217 4.685 4.470 -0.004 0.000 0.227 309 S C 0.237 174.851 174.600 0.025 0.000 0.948 309 S CA -0.275 57.940 58.200 0.025 0.000 0.948 309 S CB -0.298 62.909 63.200 0.012 0.000 0.779 309 S HN 0.535 nan 8.310 nan 0.000 0.487 310 N N 1.589 120.320 118.700 0.053 0.000 2.780 310 N HA -0.136 4.602 4.740 -0.004 0.000 0.248 310 N C -0.125 175.407 175.510 0.036 0.000 1.102 310 N CA 1.187 54.272 53.050 0.058 0.000 0.697 310 N CB -1.386 37.113 38.487 0.020 0.000 1.028 310 N HN 0.654 nan 8.380 nan 0.000 0.554 311 T N -2.721 111.858 114.554 0.040 0.000 2.938 311 T HA 0.814 5.162 4.350 -0.004 0.000 0.285 311 T C 0.166 174.856 174.700 -0.018 0.000 1.028 311 T CA -0.870 61.247 62.100 0.028 0.000 1.005 311 T CB 1.963 70.841 68.868 0.016 0.000 1.157 311 T HN 0.130 nan 8.240 nan 0.000 0.550 312 I N 1.601 122.137 120.570 -0.056 0.000 2.498 312 I HA 0.489 4.657 4.170 -0.004 0.000 0.290 312 I C 0.197 176.221 176.117 -0.155 0.000 1.032 312 I CA -0.872 60.274 61.300 -0.257 0.000 1.073 312 I CB 2.479 40.245 38.000 -0.391 0.000 1.251 312 I HN 0.992 nan 8.210 nan 0.000 0.426 313 T N 2.868 117.323 114.554 -0.165 0.000 2.912 313 T HA 0.755 5.103 4.350 -0.004 0.000 0.288 313 T C -0.909 173.735 174.700 -0.093 0.000 1.030 313 T CA -0.803 61.239 62.100 -0.096 0.000 1.020 313 T CB 2.246 71.081 68.868 -0.056 0.000 1.056 313 T HN 0.354 nan 8.240 nan 0.000 0.480 314 V N 1.549 121.426 119.914 -0.061 0.000 2.735 314 V HA 0.756 4.873 4.120 -0.004 0.000 0.310 314 V C -1.366 174.713 176.094 -0.025 0.000 1.061 314 V CA -0.549 61.730 62.300 -0.035 0.000 0.913 314 V CB 1.841 33.645 31.823 -0.033 0.000 1.005 314 V HN 1.196 nan 8.190 nan 0.000 0.428 315 Q N 3.521 123.314 119.800 -0.012 0.000 2.309 315 Q HA 0.492 4.830 4.340 -0.004 0.000 0.273 315 Q C -1.752 174.241 176.000 -0.011 0.000 1.040 315 Q CA -0.831 54.951 55.803 -0.034 0.000 0.834 315 Q CB 2.336 31.027 28.738 -0.079 0.000 1.345 315 Q HN 0.756 nan 8.270 nan 0.000 0.414 316 Q N 1.923 121.716 119.800 -0.012 0.000 2.222 316 Q HA 0.308 4.645 4.340 -0.004 0.000 0.252 316 Q C -0.987 175.016 176.000 0.004 0.000 0.926 316 Q CA -0.256 55.580 55.803 0.055 0.000 0.899 316 Q CB 0.800 29.566 28.738 0.047 0.000 1.250 316 Q HN 0.521 nan 8.270 nan 0.000 0.441 317 Y N 1.101 121.403 120.300 0.003 0.000 2.326 317 Y HA 0.006 4.553 4.550 -0.004 0.000 0.333 317 Y C 0.846 176.747 175.900 0.001 0.000 1.240 317 Y CA -0.355 57.747 58.100 0.003 0.000 1.365 317 Y CB 0.435 38.898 38.460 0.005 0.000 1.289 317 Y HN 0.607 nan 8.280 nan 0.000 0.548 318 D N -1.170 119.309 120.400 0.131 0.000 2.352 318 D HA -0.003 4.635 4.640 -0.004 0.000 0.238 318 D C 0.996 177.350 176.300 0.090 0.000 1.286 318 D CA 0.188 54.236 54.000 0.080 0.000 0.923 318 D CB 0.333 41.164 40.800 0.051 0.000 1.146 318 D HN 0.427 nan 8.370 nan 0.000 0.471 319 S N -0.643 115.089 115.700 0.054 0.000 2.603 319 S HA -0.152 4.315 4.470 -0.004 0.000 0.229 319 S C 0.878 175.500 174.600 0.036 0.000 0.972 319 S CA 0.272 58.497 58.200 0.042 0.000 0.935 319 S CB -0.739 62.478 63.200 0.027 0.000 0.769 319 S HN 0.590 nan 8.310 nan 0.000 0.536 320 N N 1.084 119.810 118.700 0.044 0.000 2.325 320 N HA 0.177 4.915 4.740 -0.004 0.000 0.182 320 N C 1.301 176.831 175.510 0.034 0.000 1.088 320 N CA 0.690 53.760 53.050 0.033 0.000 0.879 320 N CB -0.581 37.924 38.487 0.030 0.000 0.983 320 N HN 0.614 nan 8.380 nan 0.000 0.471 321 G N -0.356 108.483 108.800 0.064 0.000 2.137 321 G HA2 -0.250 3.708 3.960 -0.004 0.000 0.237 321 G HA3 -0.250 3.708 3.960 -0.004 0.000 0.237 321 G C 0.502 175.430 174.900 0.047 0.000 1.002 321 G CA 0.811 45.923 45.100 0.020 0.000 0.702 321 G HN 0.417 nan 8.290 nan 0.000 0.515 322 T N -0.739 113.912 114.554 0.162 0.000 2.958 322 T HA 0.479 4.827 4.350 -0.004 0.000 0.256 322 T C 0.669 175.504 174.700 0.225 0.000 0.983 322 T CA 1.162 63.354 62.100 0.153 0.000 0.924 322 T CB 0.365 69.276 68.868 0.072 0.000 1.136 322 T HN 0.372 nan 8.240 nan 0.000 0.506 323 S N 0.681 116.521 115.700 0.232 0.000 2.546 323 S HA 0.615 5.083 4.470 -0.004 0.000 0.274 323 S C -0.964 173.563 174.600 -0.122 0.000 1.121 323 S CA -0.716 57.524 58.200 0.066 0.000 0.887 323 S CB 1.782 64.994 63.200 0.019 0.000 1.094 323 S HN 0.211 nan 8.310 nan 0.000 0.474 324 L N 2.961 123.950 121.223 -0.390 0.000 2.426 324 L HA 0.310 4.648 4.340 -0.004 0.000 0.271 324 L C 0.707 177.456 176.870 -0.202 0.000 1.169 324 L CA 0.130 54.687 54.840 -0.471 0.000 0.836 324 L CB 0.271 42.047 42.059 -0.472 0.000 1.112 324 L HN 0.724 nan 8.230 nan 0.000 0.465 325 E N 1.703 121.815 120.200 -0.147 0.000 2.281 325 E HA 0.735 5.083 4.350 -0.004 0.000 0.262 325 E C 0.343 176.903 176.600 -0.066 0.000 0.933 325 E CA -0.499 55.855 56.400 -0.076 0.000 0.809 325 E CB 1.640 31.318 29.700 -0.036 0.000 1.242 325 E HN 0.660 nan 8.360 nan 0.000 0.418 326 G N 1.185 109.958 108.800 -0.046 0.000 2.564 326 G HA2 -0.250 3.707 3.960 -0.004 0.000 0.273 326 G HA3 -0.250 3.707 3.960 -0.004 0.000 0.273 326 G C -0.387 174.485 174.900 -0.046 0.000 1.242 326 G CA 0.071 45.148 45.100 -0.038 0.000 0.951 326 G HN 0.705 nan 8.290 nan 0.000 0.564 327 S N -0.332 115.344 115.700 -0.040 0.000 2.566 327 S HA 0.787 5.255 4.470 -0.004 0.000 0.298 327 S C 0.573 175.148 174.600 -0.042 0.000 1.083 327 S CA 0.221 58.397 58.200 -0.041 0.000 0.978 327 S CB 1.750 64.931 63.200 -0.030 0.000 1.073 327 S HN 1.878 nan 8.310 nan 0.000 0.491 328 A N 1.434 124.228 122.820 -0.044 0.000 2.445 328 A HA 0.534 4.852 4.320 -0.004 0.000 0.242 328 A C -0.365 177.199 177.584 -0.032 0.000 1.075 328 A CA -0.194 51.818 52.037 -0.041 0.000 0.777 328 A CB 0.040 19.015 19.000 -0.041 0.000 1.013 328 A HN 0.605 nan 8.150 nan 0.000 0.493 329 V N 2.964 122.859 119.914 -0.032 0.000 2.495 329 V HA 0.244 4.361 4.120 -0.004 0.000 0.298 329 V C 0.014 176.090 176.094 -0.031 0.000 1.031 329 V CA -0.674 61.610 62.300 -0.027 0.000 0.871 329 V CB 1.653 33.461 31.823 -0.026 0.000 0.988 329 V HN 0.944 nan 8.190 nan 0.000 0.432 330 E N 4.229 124.416 120.200 -0.022 0.000 2.223 330 E HA 0.329 4.676 4.350 -0.004 0.000 0.282 330 E C -0.430 176.166 176.600 -0.007 0.000 1.046 330 E CA -0.162 56.229 56.400 -0.016 0.000 0.857 330 E CB 1.626 31.324 29.700 -0.004 0.000 1.055 330 E HN 0.503 nan 8.360 nan 0.000 0.409 331 I N 2.517 123.081 120.570 -0.011 0.000 2.496 331 I HA -0.061 4.107 4.170 -0.004 0.000 0.285 331 I C 1.595 177.759 176.117 0.079 0.000 1.080 331 I CA 0.487 61.777 61.300 -0.017 0.000 1.404 331 I CB 0.723 38.664 38.000 -0.099 0.000 1.403 331 I HN 0.533 nan 8.210 nan 0.000 0.539 332 T N 2.111 116.701 114.554 0.061 0.000 3.043 332 T HA 0.228 4.576 4.350 -0.004 0.000 0.272 332 T C 0.144 174.942 174.700 0.163 0.000 0.990 332 T CA -0.384 61.797 62.100 0.134 0.000 0.897 332 T CB 0.125 69.033 68.868 0.068 0.000 1.111 332 T HN 0.622 nan 8.240 nan 0.000 0.529 333 K N 0.185 120.602 120.400 0.028 0.000 2.536 333 K HA 0.523 4.841 4.320 -0.004 0.000 0.269 333 K C 0.086 176.529 176.600 -0.262 0.000 0.965 333 K CA -0.999 55.282 56.287 -0.011 0.000 0.860 333 K CB 1.789 34.288 32.500 -0.001 0.000 1.423 333 K HN -0.095 nan 8.250 nan 0.000 0.438 334 L N 1.368 122.460 121.223 -0.219 0.000 2.079 334 L HA -0.143 4.194 4.340 -0.004 0.000 0.210 334 L C 1.412 178.166 176.870 -0.194 0.000 1.081 334 L CA 2.053 56.717 54.840 -0.292 0.000 0.752 334 L CB -0.633 41.370 42.059 -0.093 0.000 0.896 334 L HN 0.756 nan 8.230 nan 0.000 0.433 335 D N -0.262 120.069 120.400 -0.115 0.000 2.218 335 D HA -0.188 4.449 4.640 -0.004 0.000 0.204 335 D C 2.002 178.247 176.300 -0.092 0.000 0.976 335 D CA 1.162 55.113 54.000 -0.081 0.000 0.853 335 D CB 0.079 40.850 40.800 -0.048 0.000 0.939 335 D HN 0.583 nan 8.370 nan 0.000 0.481 336 E N -0.034 120.093 120.200 -0.122 0.000 2.208 336 E HA -0.053 4.295 4.350 -0.004 0.000 0.193 336 E C 2.259 178.787 176.600 -0.120 0.000 0.988 336 E CA 0.239 56.574 56.400 -0.108 0.000 0.828 336 E CB 0.161 29.795 29.700 -0.110 0.000 0.763 336 E HN 0.341 nan 8.360 nan 0.000 0.478 337 I N 1.212 121.676 120.570 -0.177 0.000 2.202 337 I HA -0.272 3.896 4.170 -0.004 0.000 0.242 337 I C 2.211 178.282 176.117 -0.077 0.000 1.091 337 I CA 1.194 62.408 61.300 -0.143 0.000 1.368 337 I CB -0.248 37.635 38.000 -0.195 0.000 1.058 337 I HN -0.005 nan 8.210 nan 0.000 0.410 338 K N 0.717 121.071 120.400 -0.076 0.000 2.063 338 K HA -0.231 4.087 4.320 -0.004 0.000 0.208 338 K C 1.916 178.498 176.600 -0.031 0.000 1.048 338 K CA 1.937 58.198 56.287 -0.043 0.000 0.928 338 K CB -0.377 32.098 32.500 -0.041 0.000 0.713 338 K HN 0.209 nan 8.250 nan 0.000 0.442 339 N N 0.986 119.663 118.700 -0.038 0.000 2.104 339 N HA -0.180 4.558 4.740 -0.004 0.000 0.190 339 N C 1.579 177.079 175.510 -0.016 0.000 1.024 339 N CA 1.490 54.525 53.050 -0.026 0.000 0.853 339 N CB -0.123 38.346 38.487 -0.030 0.000 1.008 339 N HN 0.205 nan 8.380 nan 0.000 0.424 340 A N -0.025 122.783 122.820 -0.020 0.000 2.070 340 A HA -0.021 4.297 4.320 -0.004 0.000 0.220 340 A C 1.917 179.508 177.584 0.011 0.000 1.159 340 A CA 0.896 52.931 52.037 -0.003 0.000 0.656 340 A CB -0.518 18.478 19.000 -0.007 0.000 0.800 340 A HN 0.400 nan 8.150 nan 0.000 0.453 341 L N -1.088 120.139 121.223 0.006 0.000 2.592 341 L HA 0.091 4.429 4.340 -0.004 0.000 0.227 341 L C 0.883 177.758 176.870 0.008 0.000 1.127 341 L CA -0.101 54.747 54.840 0.013 0.000 0.884 341 L CB -0.181 41.885 42.059 0.011 0.000 1.065 341 L HN 0.223 nan 8.230 nan 0.000 0.457 342 K N 0.000 120.402 120.400 0.004 0.000 2.780 342 K HA 0.000 4.318 4.320 -0.004 0.000 0.191 342 K CA 0.000 56.288 56.287 0.002 0.000 0.838 342 K CB 0.000 32.500 32.500 -0.001 0.000 1.064 342 K HN 0.000 nan 8.250 nan 0.000 0.543