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 3hic_1_A DATA FIRST_RESID -2 DATA SEQUENCE SLXXIYTITL NPAIDRLLFI RGELEKRKTN RVIKTEFDCG GKGLHVSGVL DATA SEQUENCE SKFGIKNEAL GIAGSDNLDK LYAILKEKHI NHDFLVEAGT STRECFVVLS DATA SEQUENCE DDTNGSTXIP EAGFTVSQTN KDNLLKQIAK KVKKEDXVVI AGSPPPHYTL DATA SEQUENCE SDFKELLRTV KATGAFLGCD NSGEYLNLAV EXGVDFIKPN EDEVIAILDE DATA SEQUENCE KTNSLEENIR TLAEKIPYLV VSLGAKGSIC AHNGKLYQVI PPKVQERNDT DATA SEQUENCE GAGDVFVGAF IAGLAXNXPI TETLKVATGC SASKVXQQXX XXFDLEAAGK DATA SEQUENCE LKNQVSIIQL EE 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 -2 S HA 0.000 nan 4.470 nan 0.000 0.327 -2 S C 0.000 174.547 174.600 -0.089 0.000 1.055 -2 S CA 0.000 58.173 58.200 -0.045 0.000 1.107 -2 S CB 0.000 63.173 63.200 -0.045 0.000 0.593 3 Y N 2.782 123.082 120.300 -0.001 0.000 2.393 3 Y HA 0.639 5.207 4.550 0.029 0.000 0.341 3 Y C 0.469 176.370 175.900 0.002 0.000 0.988 3 Y CA -0.756 57.340 58.100 -0.007 0.000 1.078 3 Y CB 2.332 40.785 38.460 -0.012 0.000 1.203 3 Y HN 0.501 nan 8.280 nan 0.000 0.453 4 T N 1.026 115.661 114.554 0.134 0.000 2.888 4 T HA 0.787 5.155 4.350 0.031 0.000 0.284 4 T C -0.703 174.018 174.700 0.035 0.000 1.017 4 T CA -0.714 61.436 62.100 0.084 0.000 1.022 4 T CB 1.174 70.084 68.868 0.070 0.000 1.013 4 T HN 0.491 nan 8.240 nan 0.000 0.465 5 I N 2.482 123.065 120.570 0.021 0.000 2.411 5 I HA 0.281 4.469 4.170 0.031 0.000 0.284 5 I C -0.260 175.835 176.117 -0.035 0.000 1.012 5 I CA -0.725 60.552 61.300 -0.038 0.000 1.119 5 I CB 1.959 39.943 38.000 -0.027 0.000 1.261 5 I HN 0.718 nan 8.210 nan 0.000 0.448 6 T N 7.119 121.635 114.554 -0.063 0.000 2.947 6 T HA 0.352 4.721 4.350 0.031 0.000 0.337 6 T C 1.308 175.978 174.700 -0.049 0.000 1.139 6 T CA -0.389 61.700 62.100 -0.018 0.000 0.992 6 T CB 0.798 69.717 68.868 0.085 0.000 1.043 6 T HN 0.418 nan 8.240 nan 0.000 0.498 7 L N 1.973 123.115 121.223 -0.136 0.000 2.291 7 L HA 0.104 4.462 4.340 0.031 0.000 0.214 7 L C 1.282 178.009 176.870 -0.239 0.000 1.120 7 L CA 0.789 55.480 54.840 -0.248 0.000 0.799 7 L CB 0.005 41.783 42.059 -0.468 0.000 0.925 7 L HN 0.419 nan 8.230 nan 0.000 0.446 8 N N -0.163 118.421 118.700 -0.192 0.000 2.765 8 N HA 0.200 4.958 4.740 0.031 0.000 0.277 8 N C -2.521 172.914 175.510 -0.125 0.000 1.750 8 N CA -1.799 51.122 53.050 -0.215 0.000 0.827 8 N CB 0.830 39.173 38.487 -0.238 0.000 1.200 8 N HN -0.096 nan 8.380 nan 0.000 0.494 9 P HA 0.373 nan 4.420 nan 0.000 0.273 9 P C -0.955 176.308 177.300 -0.062 0.000 1.250 9 P CA -0.303 62.787 63.100 -0.017 0.000 0.793 9 P CB 1.456 33.198 31.700 0.070 0.000 1.011 10 A N 0.616 123.390 122.820 -0.076 0.000 2.602 10 A HA 0.666 5.004 4.320 0.031 0.000 0.290 10 A C -1.120 176.422 177.584 -0.070 0.000 1.114 10 A CA -0.743 51.249 52.037 -0.075 0.000 0.683 10 A CB 0.964 19.911 19.000 -0.088 0.000 1.281 10 A HN 0.418 nan 8.150 nan 0.000 0.416 11 I N 1.948 122.481 120.570 -0.062 0.000 2.359 11 I HA 0.228 4.416 4.170 0.031 0.000 0.284 11 I C -1.037 175.083 176.117 0.004 0.000 1.018 11 I CA -0.582 60.711 61.300 -0.012 0.000 1.173 11 I CB 1.409 39.400 38.000 -0.014 0.000 1.326 11 I HN 0.474 nan 8.210 nan 0.000 0.462 12 D N 6.771 127.198 120.400 0.045 0.000 2.339 12 D HA 0.115 4.774 4.640 0.031 0.000 0.256 12 D C 0.224 176.552 176.300 0.047 0.000 1.214 12 D CA 0.032 54.040 54.000 0.014 0.000 0.877 12 D CB 0.985 41.815 40.800 0.050 0.000 1.111 12 D HN 0.346 nan 8.370 nan 0.000 0.478 13 R N 3.571 124.040 120.500 -0.053 0.000 2.198 13 R HA 0.250 4.608 4.340 0.031 0.000 0.339 13 R C -0.977 175.245 176.300 -0.131 0.000 1.020 13 R CA -0.752 55.267 56.100 -0.136 0.000 0.864 13 R CB 0.182 30.503 30.300 0.034 0.000 1.105 13 R HN 0.183 nan 8.270 nan 0.000 0.463 14 L N 6.391 127.489 121.223 -0.209 0.000 2.278 14 L HA 0.304 4.663 4.340 0.031 0.000 0.287 14 L C -0.293 176.430 176.870 -0.245 0.000 1.072 14 L CA 0.053 54.753 54.840 -0.233 0.000 0.819 14 L CB 1.190 43.110 42.059 -0.231 0.000 1.176 14 L HN 0.461 nan 8.230 nan 0.000 0.435 15 L N 4.513 125.593 121.223 -0.238 0.000 2.264 15 L HA 0.416 4.774 4.340 0.031 0.000 0.287 15 L C -0.567 176.172 176.870 -0.218 0.000 1.039 15 L CA -0.290 54.468 54.840 -0.136 0.000 0.829 15 L CB 0.204 42.229 42.059 -0.056 0.000 1.211 15 L HN 0.351 nan 8.230 nan 0.000 0.427 16 F N 4.721 124.653 119.950 -0.030 0.000 2.424 16 F HA 0.437 4.980 4.527 0.027 0.000 0.356 16 F C 0.717 176.508 175.800 -0.015 0.000 1.110 16 F CA -0.395 57.594 58.000 -0.019 0.000 1.161 16 F CB 0.762 39.750 39.000 -0.021 0.000 1.115 16 F HN 0.339 nan 8.300 nan 0.000 0.507 17 I N 0.190 120.830 120.570 0.116 0.000 3.264 17 I HA 0.674 4.862 4.170 0.031 0.000 0.309 17 I C -0.695 175.466 176.117 0.074 0.000 1.099 17 I CA -1.462 59.880 61.300 0.071 0.000 0.989 17 I CB 1.994 40.008 38.000 0.023 0.000 1.250 17 I HN 0.340 nan 8.210 nan 0.000 0.478 18 R N 1.521 122.049 120.500 0.047 0.000 2.312 18 R HA 0.556 4.915 4.340 0.031 0.000 0.311 18 R C 0.339 176.656 176.300 0.029 0.000 1.004 18 R CA 0.449 56.572 56.100 0.040 0.000 0.902 18 R CB 1.264 31.580 30.300 0.028 0.000 1.073 18 R HN 1.079 nan 8.270 nan 0.000 0.457 19 G N 2.447 111.265 108.800 0.029 0.000 2.569 19 G HA2 -0.340 3.638 3.960 0.031 0.000 0.259 19 G HA3 -0.340 3.638 3.960 0.031 0.000 0.259 19 G C -0.338 174.572 174.900 0.017 0.000 1.263 19 G CA -0.044 45.069 45.100 0.021 0.000 0.928 19 G HN 0.593 nan 8.290 nan 0.000 0.572 20 E N -1.172 119.034 120.200 0.010 0.000 2.314 20 E HA 0.578 4.946 4.350 0.031 0.000 0.262 20 E C 0.228 176.828 176.600 0.000 0.000 1.093 20 E CA -0.724 55.678 56.400 0.005 0.000 0.908 20 E CB 0.992 30.694 29.700 0.003 0.000 1.091 20 E HN 0.851 nan 8.360 nan 0.000 0.425 21 L N 3.328 124.548 121.223 -0.005 0.000 2.342 21 L HA 0.229 4.588 4.340 0.031 0.000 0.285 21 L C -0.951 175.915 176.870 -0.007 0.000 1.095 21 L CA 0.139 54.974 54.840 -0.008 0.000 0.843 21 L CB 0.252 42.303 42.059 -0.013 0.000 1.201 21 L HN 0.341 nan 8.230 nan 0.000 0.445 22 E N 5.371 125.568 120.200 -0.006 0.000 2.167 22 E HA 0.203 4.571 4.350 0.031 0.000 0.284 22 E C -0.433 176.163 176.600 -0.008 0.000 1.016 22 E CA -0.367 56.029 56.400 -0.005 0.000 0.817 22 E CB 0.883 30.581 29.700 -0.004 0.000 1.080 22 E HN 0.578 nan 8.360 nan 0.000 0.397 23 K N 1.449 121.845 120.400 -0.007 0.000 2.202 23 K HA 0.373 4.712 4.320 0.031 0.000 0.264 23 K C 0.013 176.608 176.600 -0.008 0.000 1.010 23 K CA -0.629 55.653 56.287 -0.009 0.000 0.940 23 K CB 1.197 33.693 32.500 -0.007 0.000 0.983 23 K HN 0.371 nan 8.250 nan 0.000 0.475 24 R N 0.069 120.563 120.500 -0.010 0.000 3.651 24 R HA -0.127 4.231 4.340 0.031 0.000 0.292 24 R C -0.770 175.525 176.300 -0.009 0.000 1.161 24 R CA 0.912 57.007 56.100 -0.009 0.000 0.787 24 R CB -1.130 29.166 30.300 -0.007 0.000 1.249 24 R HN 0.676 nan 8.270 nan 0.000 0.476 25 K N -0.643 119.751 120.400 -0.010 0.000 2.522 25 K HA 0.394 4.732 4.320 0.031 0.000 0.275 25 K C -0.353 176.240 176.600 -0.012 0.000 1.006 25 K CA -0.729 55.552 56.287 -0.009 0.000 0.890 25 K CB 1.714 34.210 32.500 -0.007 0.000 1.475 25 K HN -0.123 nan 8.250 nan 0.000 0.441 26 T N 1.939 116.487 114.554 -0.010 0.000 2.767 26 T HA 0.338 4.707 4.350 0.031 0.000 0.288 26 T C -0.203 174.491 174.700 -0.010 0.000 0.963 26 T CA -0.550 61.542 62.100 -0.012 0.000 1.019 26 T CB 0.159 69.021 68.868 -0.010 0.000 0.923 26 T HN 0.221 nan 8.240 nan 0.000 0.468 27 N N 4.021 122.713 118.700 -0.013 0.000 2.816 27 N HA 0.175 4.934 4.740 0.031 0.000 0.236 27 N C -0.212 175.294 175.510 -0.007 0.000 1.076 27 N CA -0.476 52.569 53.050 -0.009 0.000 0.902 27 N CB 1.273 39.752 38.487 -0.013 0.000 1.149 27 N HN 0.378 nan 8.380 nan 0.000 0.506 28 R N 0.440 120.940 120.500 -0.000 0.000 2.522 28 R HA 0.131 4.490 4.340 0.031 0.000 0.284 28 R C 0.123 176.432 176.300 0.014 0.000 1.032 28 R CA -0.074 56.028 56.100 0.004 0.000 1.049 28 R CB 0.734 31.038 30.300 0.006 0.000 0.956 28 R HN 0.129 nan 8.270 nan 0.000 0.422 29 V N 5.584 125.507 119.914 0.015 0.000 2.488 29 V HA 0.032 4.170 4.120 0.031 0.000 0.277 29 V C 1.572 177.694 176.094 0.046 0.000 1.046 29 V CA 0.143 62.463 62.300 0.033 0.000 0.986 29 V CB 1.065 32.902 31.823 0.024 0.000 0.989 29 V HN 0.735 nan 8.190 nan 0.000 0.475 30 I N 3.845 124.459 120.570 0.073 0.000 2.480 30 I HA 0.065 4.253 4.170 0.031 0.000 0.251 30 I C 0.929 177.077 176.117 0.051 0.000 1.124 30 I CA 0.830 62.164 61.300 0.057 0.000 1.444 30 I CB 0.019 38.055 38.000 0.060 0.000 1.098 30 I HN 0.712 nan 8.210 nan 0.000 0.428 31 K N -0.143 120.317 120.400 0.101 0.000 2.578 31 K HA 0.452 4.791 4.320 0.031 0.000 0.269 31 K C -1.227 175.477 176.600 0.173 0.000 0.941 31 K CA -0.727 55.608 56.287 0.080 0.000 0.847 31 K CB 1.687 34.169 32.500 -0.031 0.000 1.397 31 K HN -0.334 nan 8.250 nan 0.000 0.422 32 T N 1.867 116.467 114.554 0.078 0.000 2.792 32 T HA 0.333 4.701 4.350 0.031 0.000 0.280 32 T C -1.131 173.513 174.700 -0.095 0.000 0.990 32 T CA -0.646 61.444 62.100 -0.017 0.000 0.960 32 T CB 1.194 69.996 68.868 -0.110 0.000 0.939 32 T HN 0.519 nan 8.240 nan 0.000 0.439 33 E N 1.745 121.881 120.200 -0.107 0.000 2.277 33 E HA 0.586 4.955 4.350 0.031 0.000 0.266 33 E C -1.209 175.184 176.600 -0.344 0.000 0.901 33 E CA -0.786 55.562 56.400 -0.086 0.000 0.782 33 E CB 1.943 31.750 29.700 0.180 0.000 1.228 33 E HN 0.373 nan 8.360 nan 0.000 0.424 34 F N 0.791 120.795 119.950 0.091 0.000 2.522 34 F HA 0.420 4.964 4.527 0.029 0.000 0.324 34 F C 0.034 175.866 175.800 0.055 0.000 1.077 34 F CA -0.564 57.470 58.000 0.057 0.000 0.944 34 F CB 1.830 40.852 39.000 0.036 0.000 1.175 34 F HN 0.327 nan 8.300 nan 0.000 0.468 35 D N 0.192 120.740 120.400 0.246 0.000 2.609 35 D HA 0.380 5.038 4.640 0.031 0.000 0.239 35 D C -1.280 175.104 176.300 0.139 0.000 1.229 35 D CA -0.515 53.588 54.000 0.171 0.000 0.808 35 D CB 1.651 42.543 40.800 0.153 0.000 1.448 35 D HN 0.662 nan 8.370 nan 0.000 0.433 36 C N 1.201 120.567 119.300 0.109 0.000 2.593 36 C HA 0.963 5.442 4.460 0.031 0.000 0.409 36 C C 0.965 175.952 174.990 -0.004 0.000 1.304 36 C CA -0.471 58.568 59.018 0.034 0.000 2.007 36 C CB -0.090 27.657 27.740 0.011 0.000 2.614 36 C HN 0.473 nan 8.230 nan 0.000 0.585 37 G N 1.324 110.078 108.800 -0.077 0.000 2.471 37 G HA2 0.818 4.797 3.960 0.031 0.000 0.332 37 G HA3 0.818 4.797 3.960 0.031 0.000 0.332 37 G C 0.044 174.785 174.900 -0.264 0.000 1.176 37 G CA -0.167 44.842 45.100 -0.152 0.000 0.949 37 G HN 2.373 nan 8.290 nan 0.000 0.488 38 G N -0.386 108.229 108.800 -0.310 0.000 3.233 38 G HA2 -0.104 3.875 3.960 0.031 0.000 0.686 38 G HA3 -0.104 3.875 3.960 0.031 0.000 0.686 38 G C 0.439 175.159 174.900 -0.300 0.000 1.153 38 G CA 0.060 45.031 45.100 -0.215 0.000 0.853 38 G HN 0.745 nan 8.290 nan 0.000 0.582 39 K N 1.207 121.563 120.400 -0.074 0.000 2.032 39 K HA -0.099 4.239 4.320 0.031 0.000 0.209 39 K C 2.846 179.483 176.600 0.062 0.000 1.048 39 K CA 1.801 58.129 56.287 0.068 0.000 0.927 39 K CB -0.167 32.392 32.500 0.098 0.000 0.712 39 K HN 0.787 nan 8.250 nan 0.000 0.441 40 G N 1.683 110.504 108.800 0.035 0.000 2.469 40 G HA2 -0.251 3.727 3.960 0.031 0.000 0.219 40 G HA3 -0.251 3.727 3.960 0.031 0.000 0.219 40 G C 1.493 176.437 174.900 0.073 0.000 1.150 40 G CA 0.807 45.944 45.100 0.061 0.000 0.763 40 G HN 0.110 nan 8.290 nan 0.000 0.561 41 L N -0.512 120.729 121.223 0.030 0.000 2.093 41 L HA -0.039 4.320 4.340 0.031 0.000 0.208 41 L C 2.760 179.689 176.870 0.098 0.000 1.085 41 L CA 0.769 55.643 54.840 0.057 0.000 0.755 41 L CB -0.484 41.577 42.059 0.003 0.000 0.904 41 L HN 0.196 nan 8.230 nan 0.000 0.435 42 H N -0.614 118.521 119.070 0.109 0.000 2.387 42 H HA -0.112 4.462 4.556 0.030 0.000 0.299 42 H C 2.399 177.802 175.328 0.125 0.000 1.090 42 H CA 1.450 57.566 56.048 0.114 0.000 1.332 42 H CB -0.337 29.485 29.762 0.101 0.000 1.386 42 H HN 0.122 nan 8.280 nan 0.000 0.516 43 V N 0.230 120.286 119.914 0.235 0.000 2.343 43 V HA -0.200 3.938 4.120 0.031 0.000 0.247 43 V C 2.492 178.673 176.094 0.144 0.000 1.051 43 V CA 1.773 64.173 62.300 0.166 0.000 1.036 43 V CB -0.554 31.346 31.823 0.130 0.000 0.654 43 V HN 0.340 nan 8.190 nan 0.000 0.451 44 S N 0.449 116.231 115.700 0.137 0.000 2.382 44 S HA -0.120 4.369 4.470 0.031 0.000 0.228 44 S C 2.082 176.773 174.600 0.152 0.000 1.027 44 S CA 1.339 59.612 58.200 0.121 0.000 0.991 44 S CB -0.617 62.656 63.200 0.122 0.000 0.823 44 S HN 0.704 nan 8.310 nan 0.000 0.469 45 G N 1.140 110.052 108.800 0.186 0.000 2.418 45 G HA2 -0.163 3.815 3.960 0.031 0.000 0.217 45 G HA3 -0.163 3.815 3.960 0.031 0.000 0.217 45 G C 1.444 176.486 174.900 0.237 0.000 1.158 45 G CA 1.083 46.306 45.100 0.204 0.000 0.771 45 G HN 0.434 nan 8.290 nan 0.000 0.545 46 V N 0.892 120.977 119.914 0.285 0.000 2.358 46 V HA -0.089 4.049 4.120 0.031 0.000 0.246 46 V C 2.908 179.261 176.094 0.432 0.000 1.047 46 V CA 1.331 63.881 62.300 0.417 0.000 1.035 46 V CB -0.428 31.613 31.823 0.363 0.000 0.658 46 V HN 0.331 nan 8.190 nan 0.000 0.452 47 L N -0.264 121.108 121.223 0.249 0.000 2.083 47 L HA -0.164 4.194 4.340 0.031 0.000 0.209 47 L C 2.639 179.625 176.870 0.193 0.000 1.083 47 L CA 1.621 56.566 54.840 0.176 0.000 0.752 47 L CB -0.608 41.477 42.059 0.044 0.000 0.899 47 L HN 0.297 nan 8.230 nan 0.000 0.433 48 S N -0.427 115.366 115.700 0.155 0.000 2.368 48 S HA -0.219 4.269 4.470 0.031 0.000 0.225 48 S C 1.971 176.621 174.600 0.083 0.000 1.030 48 S CA 1.288 59.552 58.200 0.108 0.000 0.999 48 S CB -0.149 63.124 63.200 0.122 0.000 0.844 48 S HN 0.294 nan 8.310 nan 0.000 0.459 49 K N 0.014 120.475 120.400 0.101 0.000 2.211 49 K HA -0.058 4.280 4.320 0.031 0.000 0.204 49 K C 1.192 177.727 176.600 -0.108 0.000 1.047 49 K CA 1.164 57.429 56.287 -0.038 0.000 0.935 49 K CB -0.180 32.265 32.500 -0.092 0.000 0.728 49 K HN 0.298 nan 8.250 nan 0.000 0.452 50 F N -0.254 119.702 119.950 0.010 0.000 2.780 50 F HA 0.145 4.690 4.527 0.030 0.000 0.299 50 F C 1.486 177.263 175.800 -0.039 0.000 1.146 50 F CA 0.919 58.915 58.000 -0.007 0.000 1.428 50 F CB 0.661 39.660 39.000 -0.002 0.000 1.115 50 F HN 0.277 nan 8.300 nan 0.000 0.583 51 G N 1.085 109.942 108.800 0.094 0.000 2.148 51 G HA2 -0.314 3.665 3.960 0.031 0.000 0.254 51 G HA3 -0.314 3.665 3.960 0.031 0.000 0.254 51 G C 0.268 175.184 174.900 0.027 0.000 0.981 51 G CA -0.031 45.086 45.100 0.027 0.000 0.670 51 G HN 0.295 nan 8.290 nan 0.000 0.528 52 I N 0.585 121.186 120.570 0.052 0.000 2.352 52 I HA 0.281 4.469 4.170 0.031 0.000 0.290 52 I C 0.756 176.854 176.117 -0.031 0.000 1.036 52 I CA -0.902 60.393 61.300 -0.009 0.000 1.336 52 I CB 1.160 39.137 38.000 -0.037 0.000 1.407 52 I HN -0.071 nan 8.210 nan 0.000 0.497 53 K N 7.777 128.142 120.400 -0.059 0.000 2.447 53 K HA 0.111 4.449 4.320 0.031 0.000 0.281 53 K C -0.479 176.051 176.600 -0.118 0.000 1.031 53 K CA 0.313 56.554 56.287 -0.076 0.000 1.019 53 K CB 0.181 32.629 32.500 -0.085 0.000 0.918 53 K HN 0.786 nan 8.250 nan 0.000 0.476 54 N N 1.775 120.411 118.700 -0.107 0.000 2.610 54 N HA 0.262 5.020 4.740 0.031 0.000 0.264 54 N C -1.558 173.878 175.510 -0.123 0.000 1.348 54 N CA -0.904 52.055 53.050 -0.152 0.000 0.819 54 N CB 1.716 40.153 38.487 -0.083 0.000 1.521 54 N HN 0.548 nan 8.380 nan 0.000 0.497 55 E N 0.283 120.390 120.200 -0.155 0.000 2.246 55 E HA 0.585 4.953 4.350 0.031 0.000 0.266 55 E C -1.495 175.149 176.600 0.074 0.000 0.880 55 E CA -0.779 55.609 56.400 -0.019 0.000 0.762 55 E CB 1.860 31.573 29.700 0.021 0.000 1.180 55 E HN 0.739 nan 8.360 nan 0.000 0.416 56 A N 5.531 128.405 122.820 0.090 0.000 2.320 56 A HA 0.570 4.909 4.320 0.031 0.000 0.287 56 A C -0.698 176.772 177.584 -0.191 0.000 1.181 56 A CA -0.411 51.646 52.037 0.034 0.000 0.831 56 A CB 0.242 19.349 19.000 0.179 0.000 1.102 56 A HN 0.646 nan 8.150 nan 0.000 0.513 57 L N 1.958 122.986 121.223 -0.324 0.000 2.303 57 L HA 0.923 5.281 4.340 0.031 0.000 0.266 57 L C 0.686 177.105 176.870 -0.752 0.000 1.011 57 L CA -0.403 54.145 54.840 -0.487 0.000 0.818 57 L CB 2.280 44.221 42.059 -0.197 0.000 1.326 57 L HN 1.025 nan 8.230 nan 0.000 0.435 58 G N 0.773 109.176 108.800 -0.662 0.000 2.345 58 G HA2 0.331 4.309 3.960 0.031 0.000 0.285 58 G HA3 0.331 4.309 3.960 0.031 0.000 0.285 58 G C -2.157 172.770 174.900 0.047 0.000 1.297 58 G CA -0.765 44.139 45.100 -0.326 0.000 0.875 58 G HN 0.314 nan 8.290 nan 0.000 0.506 59 I N 1.058 121.797 120.570 0.283 0.000 2.447 59 I HA 0.720 4.908 4.170 0.031 0.000 0.287 59 I C 0.478 176.918 176.117 0.539 0.000 1.023 59 I CA -0.475 61.065 61.300 0.399 0.000 1.083 59 I CB 1.816 39.999 38.000 0.306 0.000 1.245 59 I HN 0.983 nan 8.210 nan 0.000 0.434 60 A N 3.895 127.011 122.820 0.494 0.000 2.354 60 A HA 0.901 5.240 4.320 0.031 0.000 0.321 60 A C 0.093 177.752 177.584 0.126 0.000 1.125 60 A CA -0.664 51.564 52.037 0.318 0.000 0.799 60 A CB 1.110 20.104 19.000 -0.011 0.000 1.293 60 A HN 0.770 nan 8.150 nan 0.000 0.452 61 G N 0.031 108.801 108.800 -0.050 0.000 2.432 61 G HA2 0.409 4.387 3.960 0.031 0.000 0.257 61 G HA3 0.409 4.387 3.960 0.031 0.000 0.257 61 G C 1.043 175.789 174.900 -0.257 0.000 1.238 61 G CA 0.450 45.303 45.100 -0.412 0.000 0.838 61 G HN 1.382 nan 8.290 nan 0.000 0.547 62 S N 1.344 116.893 115.700 -0.253 0.000 2.383 62 S HA -0.143 4.345 4.470 0.031 0.000 0.227 62 S C 1.473 175.963 174.600 -0.184 0.000 1.026 62 S CA 1.543 59.627 58.200 -0.193 0.000 0.981 62 S CB -0.134 62.977 63.200 -0.149 0.000 0.818 62 S HN 0.502 nan 8.310 nan 0.000 0.472 63 D N 3.050 123.348 120.400 -0.170 0.000 2.218 63 D HA -0.066 4.592 4.640 0.031 0.000 0.204 63 D C 0.816 177.036 176.300 -0.134 0.000 0.976 63 D CA 1.251 55.171 54.000 -0.134 0.000 0.853 63 D CB -0.392 40.342 40.800 -0.110 0.000 0.939 63 D HN 0.801 nan 8.370 nan 0.000 0.481 64 N N -0.071 118.535 118.700 -0.157 0.000 2.433 64 N HA 0.029 4.787 4.740 0.031 0.000 0.270 64 N C 0.967 176.342 175.510 -0.225 0.000 1.354 64 N CA -0.264 52.689 53.050 -0.161 0.000 0.889 64 N CB -0.175 38.237 38.487 -0.124 0.000 1.285 64 N HN -0.012 nan 8.380 nan 0.000 0.503 65 L N 0.796 121.842 121.223 -0.295 0.000 2.046 65 L HA -0.034 4.324 4.340 0.031 0.000 0.208 65 L C 1.335 177.873 176.870 -0.553 0.000 1.077 65 L CA 1.926 56.461 54.840 -0.507 0.000 0.747 65 L CB -0.347 41.362 42.059 -0.583 0.000 0.896 65 L HN 0.122 nan 8.230 nan 0.000 0.432 66 D N -0.604 119.592 120.400 -0.340 0.000 2.144 66 D HA -0.230 4.428 4.640 0.031 0.000 0.199 66 D C 2.067 178.285 176.300 -0.137 0.000 0.984 66 D CA 1.197 55.078 54.000 -0.199 0.000 0.834 66 D CB 0.093 40.818 40.800 -0.125 0.000 0.955 66 D HN 0.218 nan 8.370 nan 0.000 0.465 67 K N 1.041 121.336 120.400 -0.174 0.000 2.026 67 K HA -0.124 4.215 4.320 0.031 0.000 0.208 67 K C 2.040 178.549 176.600 -0.152 0.000 1.048 67 K CA 0.588 56.765 56.287 -0.184 0.000 0.929 67 K CB -0.633 31.725 32.500 -0.236 0.000 0.713 67 K HN 0.026 nan 8.250 nan 0.000 0.439 68 L N -0.047 121.083 121.223 -0.155 0.000 2.017 68 L HA -0.131 4.227 4.340 0.031 0.000 0.208 68 L C 1.893 178.775 176.870 0.019 0.000 1.073 68 L CA 1.803 56.578 54.840 -0.109 0.000 0.745 68 L CB -0.877 41.077 42.059 -0.174 0.000 0.894 68 L HN 0.244 nan 8.230 nan 0.000 0.432 69 Y N 0.040 120.220 120.300 -0.200 0.000 2.274 69 Y HA -0.107 4.467 4.550 0.039 0.000 0.290 69 Y C 2.606 178.470 175.900 -0.059 0.000 1.145 69 Y CA 0.636 58.656 58.100 -0.134 0.000 1.203 69 Y CB -1.470 36.959 38.460 -0.051 0.000 0.984 69 Y HN 0.333 nan 8.280 nan 0.000 0.533 70 A N -0.013 122.863 122.820 0.092 0.000 1.898 70 A HA -0.117 4.221 4.320 0.031 0.000 0.216 70 A C 2.357 179.942 177.584 0.002 0.000 1.181 70 A CA 1.431 53.485 52.037 0.030 0.000 0.620 70 A CB -0.950 18.042 19.000 -0.014 0.000 0.819 70 A HN 0.396 nan 8.150 nan 0.000 0.442 71 I N -0.168 120.395 120.570 -0.012 0.000 2.179 71 I HA -0.253 3.935 4.170 0.031 0.000 0.242 71 I C 2.366 178.479 176.117 -0.007 0.000 1.088 71 I CA 1.060 62.358 61.300 -0.004 0.000 1.357 71 I CB -0.366 37.633 38.000 -0.000 0.000 1.051 71 I HN 0.292 nan 8.210 nan 0.000 0.409 72 L N 0.991 122.208 121.223 -0.011 0.000 2.012 72 L HA -0.250 4.109 4.340 0.031 0.000 0.210 72 L C 2.686 179.558 176.870 0.004 0.000 1.073 72 L CA 1.878 56.718 54.840 0.001 0.000 0.748 72 L CB -0.832 41.202 42.059 -0.041 0.000 0.891 72 L HN 0.340 nan 8.230 nan 0.000 0.431 73 K N 0.520 120.921 120.400 0.001 0.000 2.057 73 K HA -0.257 4.082 4.320 0.031 0.000 0.207 73 K C 1.904 178.397 176.600 -0.179 0.000 1.049 73 K CA 1.846 58.112 56.287 -0.037 0.000 0.931 73 K CB -0.530 31.966 32.500 -0.007 0.000 0.714 73 K HN 0.285 nan 8.250 nan 0.000 0.440 74 E N 0.947 121.057 120.200 -0.150 0.000 2.209 74 E HA -0.174 4.195 4.350 0.031 0.000 0.196 74 E C 0.903 177.301 176.600 -0.336 0.000 0.993 74 E CA 0.946 57.218 56.400 -0.214 0.000 0.819 74 E CB 0.211 29.863 29.700 -0.080 0.000 0.745 74 E HN 0.198 nan 8.360 nan 0.000 0.477 75 K N 0.136 120.412 120.400 -0.206 0.000 2.372 75 K HA 0.038 4.376 4.320 0.031 0.000 0.200 75 K C -0.453 176.137 176.600 -0.016 0.000 1.022 75 K CA -0.046 56.188 56.287 -0.088 0.000 1.125 75 K CB 0.224 32.746 32.500 0.037 0.000 0.855 75 K HN 0.246 nan 8.250 nan 0.000 0.524 76 H N 0.002 119.100 119.070 0.048 0.000 2.748 76 H HA -0.171 4.405 4.556 0.034 0.000 0.322 76 H C -0.333 175.028 175.328 0.055 0.000 1.208 76 H CA 0.588 56.660 56.048 0.039 0.000 1.151 76 H CB -2.233 27.543 29.762 0.022 0.000 1.505 76 H HN 0.196 nan 8.280 nan 0.000 0.429 77 I N 1.722 122.369 120.570 0.129 0.000 2.355 77 I HA 0.132 4.320 4.170 0.031 0.000 0.288 77 I C 0.557 176.770 176.117 0.160 0.000 0.999 77 I CA -0.387 61.002 61.300 0.147 0.000 1.163 77 I CB 1.172 39.266 38.000 0.158 0.000 1.316 77 I HN 0.095 nan 8.210 nan 0.000 0.454 78 N N 6.900 125.659 118.700 0.099 0.000 2.499 78 N HA 0.319 5.077 4.740 0.031 0.000 0.281 78 N C -0.697 174.856 175.510 0.071 0.000 1.098 78 N CA -0.096 52.959 53.050 0.008 0.000 0.979 78 N CB 1.040 39.511 38.487 -0.027 0.000 1.121 78 N HN 0.640 nan 8.380 nan 0.000 0.466 79 H N -1.083 118.006 119.070 0.032 0.000 2.990 79 H HA 0.402 4.979 4.556 0.035 0.000 0.343 79 H C -1.475 173.887 175.328 0.056 0.000 1.270 79 H CA -0.670 55.430 56.048 0.086 0.000 1.118 79 H CB 2.027 31.961 29.762 0.287 0.000 1.861 79 H HN 0.333 nan 8.280 nan 0.000 0.544 80 D N 1.012 121.526 120.400 0.190 0.000 3.060 80 D HA 0.203 4.862 4.640 0.031 0.000 0.326 80 D C -1.155 175.251 176.300 0.177 0.000 1.253 80 D CA -0.309 53.775 54.000 0.140 0.000 0.737 80 D CB -0.368 40.467 40.800 0.059 0.000 1.260 80 D HN 0.251 nan 8.370 nan 0.000 0.542 81 F N 0.653 120.747 119.950 0.241 0.000 2.553 81 F HA 0.233 4.785 4.527 0.043 0.000 0.356 81 F C 1.128 177.037 175.800 0.183 0.000 1.142 81 F CA 0.117 58.234 58.000 0.196 0.000 1.322 81 F CB 0.712 39.835 39.000 0.205 0.000 1.126 81 F HN -0.002 nan 8.300 nan 0.000 0.599 82 L N 3.131 124.542 121.223 0.313 0.000 2.399 82 L HA 0.485 4.844 4.340 0.031 0.000 0.266 82 L C -0.670 176.362 176.870 0.271 0.000 1.114 82 L CA -0.869 54.111 54.840 0.232 0.000 0.804 82 L CB 1.233 43.392 42.059 0.166 0.000 1.146 82 L HN 0.208 nan 8.230 nan 0.000 0.451 83 V N 1.207 121.229 119.914 0.180 0.000 2.448 83 V HA 0.266 4.404 4.120 0.031 0.000 0.295 83 V C -0.370 175.755 176.094 0.051 0.000 1.025 83 V CA -0.660 61.706 62.300 0.111 0.000 0.859 83 V CB 1.700 33.560 31.823 0.063 0.000 0.988 83 V HN 0.628 nan 8.190 nan 0.000 0.431 84 E N 3.630 123.819 120.200 -0.019 0.000 2.081 84 E HA 0.613 4.981 4.350 0.031 0.000 0.281 84 E C 0.117 176.607 176.600 -0.184 0.000 0.986 84 E CA -0.198 56.146 56.400 -0.094 0.000 0.796 84 E CB 1.289 30.882 29.700 -0.177 0.000 1.085 84 E HN 0.898 nan 8.360 nan 0.000 0.398 85 A N 3.321 126.079 122.820 -0.104 0.000 2.462 85 A HA 0.496 4.834 4.320 0.031 0.000 0.243 85 A C 1.249 178.759 177.584 -0.124 0.000 1.076 85 A CA 0.368 52.343 52.037 -0.103 0.000 0.773 85 A CB -0.156 18.812 19.000 -0.055 0.000 1.010 85 A HN 1.228 nan 8.150 nan 0.000 0.493 86 G N 1.030 109.757 108.800 -0.122 0.000 2.148 86 G HA2 -0.067 3.911 3.960 0.031 0.000 0.254 86 G HA3 -0.067 3.911 3.960 0.031 0.000 0.254 86 G C 0.380 175.193 174.900 -0.145 0.000 0.981 86 G CA 1.223 46.258 45.100 -0.108 0.000 0.670 86 G HN 2.397 nan 8.290 nan 0.000 0.528 87 T N -2.984 111.426 114.554 -0.240 0.000 2.812 87 T HA 0.800 5.168 4.350 0.031 0.000 0.294 87 T C -0.427 174.087 174.700 -0.310 0.000 1.159 87 T CA 0.159 62.076 62.100 -0.306 0.000 1.008 87 T CB 2.259 70.775 68.868 -0.587 0.000 1.289 87 T HN 0.715 nan 8.240 nan 0.000 0.514 88 S N 0.405 115.977 115.700 -0.215 0.000 2.536 88 S HA 0.641 5.130 4.470 0.031 0.000 0.298 88 S C -0.198 174.413 174.600 0.018 0.000 1.083 88 S CA -0.809 57.321 58.200 -0.117 0.000 0.995 88 S CB 1.682 64.855 63.200 -0.045 0.000 1.058 88 S HN 0.876 nan 8.310 nan 0.000 0.488 89 T N 3.554 118.138 114.554 0.050 0.000 2.930 89 T HA 0.126 4.494 4.350 0.031 0.000 0.306 89 T C 0.828 175.600 174.700 0.119 0.000 1.045 89 T CA -0.129 62.088 62.100 0.196 0.000 1.134 89 T CB 0.037 68.938 68.868 0.055 0.000 0.961 89 T HN 0.631 nan 8.240 nan 0.000 0.545 90 R N 2.712 123.285 120.500 0.122 0.000 2.734 90 R HA 0.243 4.602 4.340 0.031 0.000 0.266 90 R C -0.273 175.990 176.300 -0.061 0.000 1.044 90 R CA -0.212 55.907 56.100 0.031 0.000 1.128 90 R CB 0.662 30.957 30.300 -0.008 0.000 1.010 90 R HN 0.581 nan 8.270 nan 0.000 0.461 91 E N 0.902 121.018 120.200 -0.140 0.000 2.195 91 E HA 0.241 4.610 4.350 0.031 0.000 0.271 91 E C -1.359 174.912 176.600 -0.548 0.000 0.923 91 E CA -0.886 55.307 56.400 -0.344 0.000 0.790 91 E CB 1.995 31.426 29.700 -0.449 0.000 1.155 91 E HN 0.591 nan 8.360 nan 0.000 0.402 92 C N 5.559 124.554 119.300 -0.510 0.000 2.293 92 C HA 0.489 4.967 4.460 0.031 0.000 0.323 92 C C -0.987 173.729 174.990 -0.457 0.000 1.240 92 C CA -0.774 58.005 59.018 -0.398 0.000 1.497 92 C CB -1.216 26.427 27.740 -0.161 0.000 2.171 92 C HN 0.562 nan 8.230 nan 0.000 0.465 93 F N 5.346 125.298 119.950 0.002 0.000 2.445 93 F HA 0.415 4.936 4.527 -0.011 0.000 0.359 93 F C 0.488 176.260 175.800 -0.047 0.000 1.101 93 F CA -0.264 57.721 58.000 -0.025 0.000 1.177 93 F CB 0.818 39.806 39.000 -0.021 0.000 1.110 93 F HN 0.269 nan 8.300 nan 0.000 0.522 94 V N 5.151 125.092 119.914 0.045 0.000 2.313 94 V HA 0.278 4.417 4.120 0.031 0.000 0.278 94 V C -0.270 175.766 176.094 -0.097 0.000 1.017 94 V CA -0.830 61.450 62.300 -0.034 0.000 0.823 94 V CB 1.207 32.983 31.823 -0.077 0.000 1.010 94 V HN 0.475 nan 8.190 nan 0.000 0.443 95 V N 7.351 127.223 119.914 -0.070 0.000 2.385 95 V HA 0.513 4.651 4.120 0.031 0.000 0.269 95 V C -0.060 175.947 176.094 -0.145 0.000 1.043 95 V CA -0.256 61.979 62.300 -0.108 0.000 0.906 95 V CB 0.735 32.527 31.823 -0.052 0.000 0.995 95 V HN 0.720 nan 8.190 nan 0.000 0.467 96 L N 2.998 124.072 121.223 -0.248 0.000 2.389 96 L HA 1.009 5.367 4.340 0.031 0.000 0.249 96 L C -0.423 176.369 176.870 -0.131 0.000 1.083 96 L CA -1.112 53.600 54.840 -0.213 0.000 0.876 96 L CB 1.521 43.403 42.059 -0.295 0.000 1.489 96 L HN 0.463 nan 8.230 nan 0.000 0.412 97 S N -1.665 114.043 115.700 0.014 0.000 2.537 97 S HA 0.476 4.965 4.470 0.031 0.000 0.270 97 S C -0.476 174.229 174.600 0.175 0.000 1.142 97 S CA -0.402 57.884 58.200 0.143 0.000 0.870 97 S CB 1.370 64.616 63.200 0.076 0.000 1.112 97 S HN 0.679 nan 8.310 nan 0.000 0.466 98 D N 1.563 122.081 120.400 0.196 0.000 2.310 98 D HA -0.012 4.647 4.640 0.031 0.000 0.212 98 D C 0.528 176.872 176.300 0.073 0.000 0.965 98 D CA 0.879 54.952 54.000 0.121 0.000 0.879 98 D CB 0.060 40.898 40.800 0.063 0.000 0.921 98 D HN 0.578 nan 8.370 nan 0.000 0.510 99 D N -0.000 120.439 120.400 0.066 0.000 2.349 99 D HA -0.010 4.648 4.640 0.031 0.000 0.215 99 D C 1.187 177.508 176.300 0.036 0.000 1.016 99 D CA 0.462 54.487 54.000 0.042 0.000 0.870 99 D CB 0.544 41.365 40.800 0.035 0.000 0.917 99 D HN 0.271 nan 8.370 nan 0.000 0.524 100 T N -2.399 112.180 114.554 0.041 0.000 2.831 100 T HA 0.360 4.728 4.350 0.031 0.000 0.287 100 T C 0.447 175.165 174.700 0.030 0.000 1.070 100 T CA -0.791 61.326 62.100 0.029 0.000 1.010 100 T CB 1.652 70.532 68.868 0.020 0.000 1.264 100 T HN -0.323 nan 8.240 nan 0.000 0.532 101 N N -0.589 118.124 118.700 0.021 0.000 2.184 101 N HA 0.294 5.052 4.740 0.031 0.000 0.206 101 N C 0.545 176.063 175.510 0.014 0.000 1.151 101 N CA -0.048 53.014 53.050 0.021 0.000 0.878 101 N CB 1.075 39.573 38.487 0.019 0.000 1.014 101 N HN 0.873 nan 8.380 nan 0.000 0.512 102 G N -0.157 108.647 108.800 0.007 0.000 2.735 102 G HA2 0.599 4.577 3.960 0.031 0.000 0.301 102 G HA3 0.599 4.577 3.960 0.031 0.000 0.301 102 G C -0.902 173.989 174.900 -0.015 0.000 1.279 102 G CA -0.409 44.690 45.100 -0.002 0.000 1.019 102 G HN 0.085 nan 8.290 nan 0.000 0.497 103 S N -1.314 114.373 115.700 -0.021 0.000 2.546 103 S HA 0.797 5.285 4.470 0.031 0.000 0.274 103 S C -0.508 174.076 174.600 -0.027 0.000 1.121 103 S CA -0.568 57.609 58.200 -0.038 0.000 0.887 103 S CB 1.994 65.166 63.200 -0.047 0.000 1.094 103 S HN 0.647 nan 8.310 nan 0.000 0.474 107 P HA 0.283 nan 4.420 nan 0.000 0.285 107 P C -0.452 176.861 177.300 0.022 0.000 1.259 107 P CA 0.058 63.158 63.100 -0.001 0.000 0.794 107 P CB 1.210 32.898 31.700 -0.021 0.000 0.940 108 E N 1.225 121.421 120.200 -0.007 0.000 2.366 108 E HA 0.224 4.592 4.350 0.031 0.000 0.266 108 E C 1.337 177.937 176.600 -0.000 0.000 1.051 108 E CA -0.480 55.939 56.400 0.031 0.000 0.884 108 E CB 0.912 30.636 29.700 0.040 0.000 1.006 108 E HN 0.441 nan 8.360 nan 0.000 0.417 109 A N 2.970 125.798 122.820 0.013 0.000 1.892 109 A HA 0.022 4.360 4.320 0.031 0.000 0.218 109 A C 1.071 178.627 177.584 -0.047 0.000 1.188 109 A CA 1.659 53.689 52.037 -0.011 0.000 0.631 109 A CB -0.696 18.309 19.000 0.007 0.000 0.822 109 A HN 0.845 nan 8.150 nan 0.000 0.447 110 G N -2.859 105.924 108.800 -0.029 0.000 2.406 110 G HA2 0.361 4.339 3.960 0.031 0.000 0.680 110 G HA3 0.361 4.339 3.960 0.031 0.000 0.680 110 G C -0.305 174.575 174.900 -0.033 0.000 1.338 110 G CA -0.473 44.559 45.100 -0.113 0.000 0.941 110 G HN 1.337 nan 8.290 nan 0.000 0.633 111 F N -0.790 119.184 119.950 0.040 0.000 2.403 111 F HA 0.882 5.424 4.527 0.025 0.000 0.326 111 F C 0.674 176.533 175.800 0.099 0.000 1.099 111 F CA -0.781 57.256 58.000 0.062 0.000 1.036 111 F CB 0.371 39.396 39.000 0.042 0.000 1.336 111 F HN 0.460 nan 8.300 nan 0.000 0.497 112 T N 1.840 116.667 114.554 0.454 0.000 2.728 112 T HA 0.444 4.812 4.350 0.031 0.000 0.296 112 T C -0.307 174.636 174.700 0.404 0.000 0.940 112 T CA -0.473 61.826 62.100 0.331 0.000 1.013 112 T CB 0.731 69.715 68.868 0.193 0.000 0.912 112 T HN 0.499 nan 8.240 nan 0.000 0.484 113 V N 4.786 124.895 119.914 0.325 0.000 2.461 113 V HA 0.259 4.397 4.120 0.031 0.000 0.275 113 V C 0.935 177.159 176.094 0.217 0.000 1.047 113 V CA -0.725 61.772 62.300 0.329 0.000 0.955 113 V CB 0.989 33.002 31.823 0.316 0.000 0.988 113 V HN 1.084 nan 8.190 nan 0.000 0.471 114 S N 3.557 119.362 115.700 0.175 0.000 2.585 114 S HA 0.094 4.583 4.470 0.031 0.000 0.273 114 S C 0.872 175.528 174.600 0.093 0.000 1.339 114 S CA -0.184 58.079 58.200 0.105 0.000 1.028 114 S CB 1.155 64.402 63.200 0.078 0.000 0.906 114 S HN 0.682 nan 8.310 nan 0.000 0.528 115 Q N 1.686 121.520 119.800 0.056 0.000 2.181 115 Q HA -0.077 4.281 4.340 0.031 0.000 0.205 115 Q C 1.886 177.914 176.000 0.047 0.000 0.980 115 Q CA 2.348 58.175 55.803 0.039 0.000 0.862 115 Q CB -1.209 27.540 28.738 0.018 0.000 0.905 115 Q HN 0.926 nan 8.270 nan 0.000 0.429 116 T N 0.669 115.253 114.554 0.049 0.000 2.720 116 T HA -0.108 4.260 4.350 0.031 0.000 0.268 116 T C 1.420 176.159 174.700 0.065 0.000 1.037 116 T CA 1.434 63.563 62.100 0.048 0.000 1.144 116 T CB -0.241 68.653 68.868 0.042 0.000 0.864 116 T HN 0.344 nan 8.240 nan 0.000 0.444 117 N N 0.707 119.462 118.700 0.091 0.000 2.300 117 N HA 0.042 4.800 4.740 0.031 0.000 0.179 117 N C 1.853 177.441 175.510 0.130 0.000 1.016 117 N CA 0.720 53.840 53.050 0.116 0.000 0.876 117 N CB -0.054 38.526 38.487 0.155 0.000 0.979 117 N HN 0.444 nan 8.380 nan 0.000 0.432 118 K N 0.671 121.154 120.400 0.137 0.000 2.057 118 K HA -0.100 4.238 4.320 0.031 0.000 0.207 118 K C 1.130 177.785 176.600 0.093 0.000 1.049 118 K CA 1.161 57.540 56.287 0.152 0.000 0.931 118 K CB 0.003 32.547 32.500 0.074 0.000 0.714 118 K HN 0.102 nan 8.250 nan 0.000 0.440 119 D N 0.693 121.128 120.400 0.059 0.000 2.117 119 D HA -0.116 4.542 4.640 0.031 0.000 0.197 119 D C 1.619 177.941 176.300 0.038 0.000 0.987 119 D CA 0.918 54.941 54.000 0.038 0.000 0.829 119 D CB -0.343 40.473 40.800 0.026 0.000 0.961 119 D HN 0.119 nan 8.370 nan 0.000 0.460 120 N N 0.528 119.257 118.700 0.048 0.000 2.223 120 N HA -0.120 4.639 4.740 0.031 0.000 0.185 120 N C 1.822 177.351 175.510 0.032 0.000 1.016 120 N CA 0.239 53.313 53.050 0.040 0.000 0.863 120 N CB -0.262 38.256 38.487 0.052 0.000 0.983 120 N HN 0.185 nan 8.380 nan 0.000 0.429 121 L N 1.076 122.327 121.223 0.048 0.000 2.027 121 L HA 0.012 4.370 4.340 0.031 0.000 0.206 121 L C 1.976 178.848 176.870 0.004 0.000 1.074 121 L CA 1.239 56.096 54.840 0.029 0.000 0.745 121 L CB -0.609 41.490 42.059 0.067 0.000 0.898 121 L HN 0.073 nan 8.230 nan 0.000 0.433 122 L N -0.393 120.842 121.223 0.019 0.000 2.079 122 L HA -0.248 4.111 4.340 0.031 0.000 0.210 122 L C 2.621 179.480 176.870 -0.019 0.000 1.081 122 L CA 1.793 56.632 54.840 -0.001 0.000 0.752 122 L CB -0.736 41.327 42.059 0.007 0.000 0.896 122 L HN 0.347 nan 8.230 nan 0.000 0.433 123 K N 0.130 120.524 120.400 -0.011 0.000 2.097 123 K HA -0.184 4.155 4.320 0.031 0.000 0.205 123 K C 2.147 178.726 176.600 -0.035 0.000 1.050 123 K CA 1.144 57.420 56.287 -0.017 0.000 0.938 123 K CB 0.043 32.541 32.500 -0.004 0.000 0.718 123 K HN 0.328 nan 8.250 nan 0.000 0.442 124 Q N 0.355 120.130 119.800 -0.042 0.000 2.084 124 Q HA -0.144 4.214 4.340 0.031 0.000 0.202 124 Q C 2.127 178.047 176.000 -0.132 0.000 0.978 124 Q CA 1.650 57.409 55.803 -0.073 0.000 0.844 124 Q CB -0.084 28.611 28.738 -0.071 0.000 0.898 124 Q HN 0.386 nan 8.270 nan 0.000 0.426 125 I N 0.366 120.857 120.570 -0.131 0.000 2.226 125 I HA -0.271 3.918 4.170 0.031 0.000 0.245 125 I C 2.371 178.409 176.117 -0.131 0.000 1.100 125 I CA 0.985 62.183 61.300 -0.171 0.000 1.374 125 I CB -0.325 37.603 38.000 -0.121 0.000 1.057 125 I HN 0.154 nan 8.210 nan 0.000 0.413 126 A N 0.430 123.202 122.820 -0.081 0.000 1.930 126 A HA -0.161 4.178 4.320 0.031 0.000 0.217 126 A C 2.243 179.795 177.584 -0.053 0.000 1.175 126 A CA 1.373 53.377 52.037 -0.055 0.000 0.627 126 A CB -0.245 18.734 19.000 -0.035 0.000 0.815 126 A HN 0.183 nan 8.150 nan 0.000 0.443 127 K N 0.047 120.412 120.400 -0.059 0.000 2.167 127 K HA -0.000 4.338 4.320 0.031 0.000 0.203 127 K C 1.671 178.239 176.600 -0.054 0.000 1.052 127 K CA 1.405 57.665 56.287 -0.044 0.000 0.956 127 K CB -0.146 32.333 32.500 -0.034 0.000 0.735 127 K HN 0.573 nan 8.250 nan 0.000 0.451 128 K N 0.276 120.609 120.400 -0.111 0.000 2.172 128 K HA 0.114 4.452 4.320 0.031 0.000 0.203 128 K C 0.531 177.056 176.600 -0.125 0.000 1.040 128 K CA 0.024 56.231 56.287 -0.135 0.000 0.974 128 K CB 0.212 32.529 32.500 -0.304 0.000 0.857 128 K HN -0.210 nan 8.250 nan 0.000 0.464 129 V N 3.955 123.733 119.914 -0.227 0.000 2.485 129 V HA 0.003 4.141 4.120 0.031 0.000 0.287 129 V C 0.188 176.286 176.094 0.007 0.000 1.022 129 V CA 0.186 62.422 62.300 -0.105 0.000 1.067 129 V CB 0.297 32.035 31.823 -0.142 0.000 0.967 129 V HN 0.172 nan 8.190 nan 0.000 0.479 130 K N 3.579 124.025 120.400 0.077 0.000 2.238 130 K HA 0.357 4.695 4.320 0.031 0.000 0.239 130 K C 0.935 177.576 176.600 0.069 0.000 0.987 130 K CA -0.950 55.373 56.287 0.061 0.000 0.857 130 K CB 1.514 34.053 32.500 0.064 0.000 1.154 130 K HN 0.480 nan 8.250 nan 0.000 0.439 131 K N 1.455 121.887 120.400 0.053 0.000 2.218 131 K HA -0.165 4.173 4.320 0.031 0.000 0.205 131 K C 1.098 177.740 176.600 0.070 0.000 1.046 131 K CA 1.740 58.062 56.287 0.059 0.000 0.933 131 K CB 0.341 32.868 32.500 0.046 0.000 0.728 131 K HN 0.523 nan 8.250 nan 0.000 0.454 132 E N 0.277 120.513 120.200 0.059 0.000 2.479 132 E HA -0.014 4.354 4.350 0.031 0.000 0.193 132 E C -0.507 176.121 176.600 0.046 0.000 1.049 132 E CA 0.099 56.527 56.400 0.046 0.000 0.870 132 E CB 0.045 29.759 29.700 0.025 0.000 0.944 132 E HN 0.249 nan 8.360 nan 0.000 0.492 136 V N 5.854 125.868 119.914 0.167 0.000 2.349 136 V HA 0.530 4.668 4.120 0.031 0.000 0.284 136 V C -0.146 176.025 176.094 0.129 0.000 1.014 136 V CA -0.333 62.068 62.300 0.168 0.000 0.826 136 V CB 1.652 33.569 31.823 0.157 0.000 1.009 136 V HN 0.702 nan 8.190 nan 0.000 0.431 137 I N 4.595 125.239 120.570 0.124 0.000 2.304 137 I HA 0.695 4.884 4.170 0.031 0.000 0.291 137 I C 0.429 176.626 176.117 0.132 0.000 1.018 137 I CA -0.053 61.308 61.300 0.102 0.000 1.260 137 I CB 1.291 39.343 38.000 0.087 0.000 1.390 137 I HN 0.668 nan 8.210 nan 0.000 0.475 138 A N 5.129 128.009 122.820 0.099 0.000 2.374 138 A HA 0.901 5.240 4.320 0.031 0.000 0.305 138 A C -0.089 177.518 177.584 0.038 0.000 1.053 138 A CA -0.254 51.841 52.037 0.095 0.000 0.726 138 A CB 1.531 20.603 19.000 0.120 0.000 1.229 138 A HN 1.022 nan 8.150 nan 0.000 0.431 139 G N 0.869 109.675 108.800 0.010 0.000 2.770 139 G HA2 0.300 4.278 3.960 0.031 0.000 0.686 139 G HA3 0.300 4.278 3.960 0.031 0.000 0.686 139 G C -0.249 174.559 174.900 -0.152 0.000 1.180 139 G CA -0.386 44.681 45.100 -0.055 0.000 0.767 139 G HN 1.304 nan 8.290 nan 0.000 0.646 140 S N 2.613 118.190 115.700 -0.205 0.000 2.579 140 S HA 0.530 5.018 4.470 0.031 0.000 0.275 140 S C -1.713 172.632 174.600 -0.426 0.000 1.345 140 S CA -0.244 57.731 58.200 -0.376 0.000 1.031 140 S CB 0.972 64.007 63.200 -0.275 0.000 0.892 140 S HN 0.649 nan 8.310 nan 0.000 0.529 141 P HA 0.327 nan 4.420 nan 0.000 0.276 141 P C -2.335 174.771 177.300 -0.323 0.000 1.244 141 P CA -1.454 61.331 63.100 -0.525 0.000 0.801 141 P CB -0.098 31.269 31.700 -0.556 0.000 1.006 142 P HA 0.229 nan 4.420 nan 0.000 0.274 142 P C -2.595 174.662 177.300 -0.073 0.000 1.260 142 P CA -1.642 61.343 63.100 -0.192 0.000 0.793 142 P CB -1.001 30.525 31.700 -0.290 0.000 1.048 143 P HA -0.005 nan 4.420 nan 0.000 0.266 143 P C 0.068 177.361 177.300 -0.011 0.000 1.195 143 P CA 0.861 63.891 63.100 -0.118 0.000 0.768 143 P CB -0.276 31.347 31.700 -0.129 0.000 0.838 144 H N -1.507 117.617 119.070 0.089 0.000 3.642 144 H HA -0.226 4.347 4.556 0.029 0.000 0.185 144 H C -0.374 175.023 175.328 0.116 0.000 0.992 144 H CA 0.608 56.710 56.048 0.090 0.000 1.216 144 H CB -2.070 27.738 29.762 0.076 0.000 1.055 144 H HN 0.536 nan 8.280 nan 0.000 0.351 145 Y N 3.485 123.842 120.300 0.095 0.000 2.594 145 Y HA 0.317 4.885 4.550 0.031 0.000 0.342 145 Y C 1.097 177.077 175.900 0.133 0.000 1.010 145 Y CA 0.174 58.330 58.100 0.094 0.000 1.270 145 Y CB 0.479 38.957 38.460 0.028 0.000 1.125 145 Y HN 0.245 nan 8.280 nan 0.000 0.513 146 T N 1.226 115.831 114.554 0.084 0.000 2.726 146 T HA 0.101 4.470 4.350 0.031 0.000 0.294 146 T C 1.377 176.220 174.700 0.238 0.000 1.013 146 T CA -0.455 61.729 62.100 0.140 0.000 0.996 146 T CB 0.768 69.664 68.868 0.047 0.000 1.016 146 T HN 0.738 nan 8.240 nan 0.000 0.529 147 L N 0.630 121.931 121.223 0.130 0.000 2.083 147 L HA -0.068 4.290 4.340 0.031 0.000 0.209 147 L C 3.229 180.197 176.870 0.164 0.000 1.083 147 L CA 1.556 56.448 54.840 0.085 0.000 0.752 147 L CB -0.829 41.161 42.059 -0.114 0.000 0.899 147 L HN 0.900 nan 8.230 nan 0.000 0.433 148 S N -0.283 115.464 115.700 0.077 0.000 2.368 148 S HA -0.207 4.281 4.470 0.031 0.000 0.225 148 S C 1.651 176.276 174.600 0.041 0.000 1.030 148 S CA 1.609 59.838 58.200 0.048 0.000 0.999 148 S CB -0.215 62.991 63.200 0.010 0.000 0.844 148 S HN 0.407 nan 8.310 nan 0.000 0.459 149 D N 0.150 120.537 120.400 -0.021 0.000 2.144 149 D HA -0.060 4.599 4.640 0.031 0.000 0.199 149 D C 1.537 177.878 176.300 0.068 0.000 0.984 149 D CA 0.800 54.692 54.000 -0.180 0.000 0.834 149 D CB -0.453 39.898 40.800 -0.749 0.000 0.955 149 D HN 0.458 nan 8.370 nan 0.000 0.465 150 F N 1.989 122.024 119.950 0.142 0.000 2.134 150 F HA -0.113 4.432 4.527 0.030 0.000 0.299 150 F C 2.139 178.036 175.800 0.161 0.000 1.097 150 F CA 1.224 59.407 58.000 0.305 0.000 1.264 150 F CB 0.008 39.268 39.000 0.434 0.000 1.001 150 F HN -0.200 nan 8.300 nan 0.000 0.479 151 K N 0.078 120.592 120.400 0.189 0.000 2.044 151 K HA -0.234 4.104 4.320 0.031 0.000 0.210 151 K C 2.036 178.627 176.600 -0.015 0.000 1.049 151 K CA 2.041 58.358 56.287 0.051 0.000 0.927 151 K CB -0.385 32.151 32.500 0.060 0.000 0.713 151 K HN 0.361 nan 8.250 nan 0.000 0.443 152 E N 0.649 120.852 120.200 0.006 0.000 2.085 152 E HA -0.226 4.143 4.350 0.031 0.000 0.194 152 E C 2.040 178.623 176.600 -0.028 0.000 0.994 152 E CA 1.000 57.393 56.400 -0.012 0.000 0.801 152 E CB -0.098 29.597 29.700 -0.009 0.000 0.743 152 E HN 0.118 nan 8.360 nan 0.000 0.453 153 L N 0.894 122.101 121.223 -0.026 0.000 2.017 153 L HA -0.180 4.178 4.340 0.031 0.000 0.208 153 L C 2.099 178.884 176.870 -0.142 0.000 1.073 153 L CA 1.546 56.353 54.840 -0.055 0.000 0.745 153 L CB -0.339 41.707 42.059 -0.021 0.000 0.894 153 L HN 0.093 nan 8.230 nan 0.000 0.432 154 L N -0.872 120.205 121.223 -0.243 0.000 2.017 154 L HA -0.196 4.163 4.340 0.031 0.000 0.208 154 L C 2.747 179.549 176.870 -0.113 0.000 1.073 154 L CA 1.447 56.154 54.840 -0.222 0.000 0.745 154 L CB -0.543 41.353 42.059 -0.272 0.000 0.894 154 L HN 0.199 nan 8.230 nan 0.000 0.432 155 R N -0.826 119.625 120.500 -0.081 0.000 2.115 155 R HA -0.097 4.262 4.340 0.031 0.000 0.230 155 R C 2.269 178.545 176.300 -0.041 0.000 1.111 155 R CA 1.640 57.712 56.100 -0.048 0.000 0.976 155 R CB -0.510 29.770 30.300 -0.032 0.000 0.870 155 R HN 0.334 nan 8.270 nan 0.000 0.445 156 T N 0.511 115.038 114.554 -0.045 0.000 2.821 156 T HA -0.076 4.293 4.350 0.031 0.000 0.267 156 T C 1.960 176.635 174.700 -0.042 0.000 1.046 156 T CA 1.122 63.199 62.100 -0.038 0.000 1.139 156 T CB -0.056 68.791 68.868 -0.035 0.000 0.871 156 T HN -0.009 nan 8.240 nan 0.000 0.454 157 V N 1.448 121.330 119.914 -0.052 0.000 2.307 157 V HA -0.140 3.999 4.120 0.031 0.000 0.245 157 V C 2.502 178.580 176.094 -0.027 0.000 1.045 157 V CA 1.463 63.736 62.300 -0.044 0.000 1.024 157 V CB -0.454 31.340 31.823 -0.049 0.000 0.651 157 V HN 0.432 nan 8.190 nan 0.000 0.449 158 K N 0.381 120.760 120.400 -0.034 0.000 2.074 158 K HA -0.216 4.123 4.320 0.031 0.000 0.209 158 K C 2.241 178.835 176.600 -0.010 0.000 1.048 158 K CA 1.633 57.907 56.287 -0.021 0.000 0.926 158 K CB -0.496 31.988 32.500 -0.027 0.000 0.713 158 K HN 0.478 nan 8.250 nan 0.000 0.444 159 A N 1.249 124.061 122.820 -0.014 0.000 2.076 159 A HA -0.161 4.177 4.320 0.031 0.000 0.220 159 A C 2.141 179.723 177.584 -0.003 0.000 1.160 159 A CA 2.157 54.188 52.037 -0.008 0.000 0.653 159 A CB -0.874 18.119 19.000 -0.013 0.000 0.801 159 A HN 0.542 nan 8.150 nan 0.000 0.455 160 T N -4.736 109.816 114.554 -0.004 0.000 3.067 160 T HA 0.351 4.719 4.350 0.031 0.000 0.261 160 T C 1.575 176.287 174.700 0.021 0.000 1.110 160 T CA 1.158 63.260 62.100 0.004 0.000 1.113 160 T CB -0.085 68.781 68.868 -0.003 0.000 0.917 160 T HN 1.668 nan 8.240 nan 0.000 0.499 161 G N 1.237 110.052 108.800 0.024 0.000 2.199 161 G HA2 -0.088 3.890 3.960 0.031 0.000 0.254 161 G HA3 -0.088 3.890 3.960 0.031 0.000 0.254 161 G C 0.409 175.348 174.900 0.064 0.000 0.982 161 G CA 0.018 45.142 45.100 0.039 0.000 0.632 161 G HN 1.192 nan 8.290 nan 0.000 0.529 162 A N -0.156 122.706 122.820 0.071 0.000 2.386 162 A HA 0.606 4.944 4.320 0.031 0.000 0.246 162 A C 0.221 177.898 177.584 0.155 0.000 1.089 162 A CA 0.205 52.314 52.037 0.120 0.000 0.790 162 A CB 0.229 19.303 19.000 0.123 0.000 1.042 162 A HN 1.439 nan 8.150 nan 0.000 0.497 163 F N 0.774 120.754 119.950 0.050 0.000 2.495 163 F HA 0.438 4.982 4.527 0.030 0.000 0.365 163 F C -0.270 175.569 175.800 0.065 0.000 1.090 163 F CA -0.243 57.792 58.000 0.059 0.000 1.235 163 F CB 0.567 39.582 39.000 0.025 0.000 1.119 163 F HN 0.429 nan 8.300 nan 0.000 0.562 164 L N 6.989 127.993 121.223 -0.365 0.000 2.372 164 L HA 0.727 5.085 4.340 0.031 0.000 0.274 164 L C -0.580 176.133 176.870 -0.262 0.000 0.988 164 L CA -0.184 54.551 54.840 -0.176 0.000 0.833 164 L CB 1.423 43.421 42.059 -0.102 0.000 1.236 164 L HN 0.674 nan 8.230 nan 0.000 0.410 165 G N 3.726 112.551 108.800 0.041 0.000 2.461 165 G HA2 0.604 4.583 3.960 0.031 0.000 0.323 165 G HA3 0.604 4.583 3.960 0.031 0.000 0.323 165 G C -1.458 173.605 174.900 0.271 0.000 1.229 165 G CA -0.383 44.889 45.100 0.287 0.000 0.941 165 G HN 0.716 nan 8.290 nan 0.000 0.477 166 C N 1.442 120.876 119.300 0.222 0.000 2.396 166 C HA 0.556 5.035 4.460 0.031 0.000 0.321 166 C C -0.621 174.437 174.990 0.114 0.000 1.233 166 C CA -0.711 58.405 59.018 0.163 0.000 1.440 166 C CB 1.548 29.371 27.740 0.139 0.000 2.110 166 C HN 0.767 nan 8.230 nan 0.000 0.473 167 D N 3.358 123.846 120.400 0.148 0.000 2.460 167 D HA 0.321 4.979 4.640 0.031 0.000 0.268 167 D C -0.333 176.012 176.300 0.076 0.000 1.153 167 D CA 0.188 54.247 54.000 0.098 0.000 0.929 167 D CB 0.043 40.937 40.800 0.156 0.000 1.015 167 D HN 0.573 nan 8.370 nan 0.000 0.502 168 N N 0.586 119.321 118.700 0.059 0.000 2.577 168 N HA 0.502 5.260 4.740 0.031 0.000 0.285 168 N C -0.749 174.775 175.510 0.023 0.000 1.309 168 N CA -0.609 52.466 53.050 0.043 0.000 0.798 168 N CB 1.909 40.457 38.487 0.101 0.000 1.463 168 N HN 0.106 nan 8.380 nan 0.000 0.518 169 S N -1.326 114.387 115.700 0.021 0.000 2.745 169 S HA 0.778 5.266 4.470 0.031 0.000 0.306 169 S C 0.628 175.255 174.600 0.046 0.000 1.137 169 S CA -0.072 58.140 58.200 0.020 0.000 0.900 169 S CB 1.468 64.672 63.200 0.006 0.000 1.176 169 S HN 0.906 nan 8.310 nan 0.000 0.520 170 G N 1.640 110.448 108.800 0.014 0.000 2.632 170 G HA2 -0.310 3.668 3.960 0.031 0.000 0.322 170 G HA3 -0.310 3.668 3.960 0.031 0.000 0.322 170 G C 0.576 175.448 174.900 -0.048 0.000 1.326 170 G CA 0.858 45.953 45.100 -0.009 0.000 0.986 170 G HN 0.680 nan 8.290 nan 0.000 0.541 171 E N -0.448 119.670 120.200 -0.136 0.000 2.209 171 E HA -0.113 4.255 4.350 0.031 0.000 0.196 171 E C 2.259 178.688 176.600 -0.285 0.000 0.993 171 E CA 1.912 58.167 56.400 -0.241 0.000 0.819 171 E CB -0.266 29.212 29.700 -0.370 0.000 0.745 171 E HN 0.664 nan 8.360 nan 0.000 0.477 172 Y N 0.179 120.389 120.300 -0.150 0.000 2.242 172 Y HA -0.129 4.441 4.550 0.033 0.000 0.291 172 Y C 2.273 178.162 175.900 -0.018 0.000 1.137 172 Y CA 0.690 58.635 58.100 -0.258 0.000 1.181 172 Y CB -0.401 37.689 38.460 -0.616 0.000 0.989 172 Y HN 0.043 nan 8.280 nan 0.000 0.527 173 L N 0.434 121.718 121.223 0.102 0.000 2.056 173 L HA -0.161 4.197 4.340 0.031 0.000 0.207 173 L C 1.763 178.672 176.870 0.065 0.000 1.078 173 L CA 1.700 56.592 54.840 0.087 0.000 0.749 173 L CB -0.788 41.289 42.059 0.029 0.000 0.901 173 L HN 0.109 nan 8.230 nan 0.000 0.433 174 N N -0.284 118.431 118.700 0.024 0.000 2.166 174 N HA -0.185 4.573 4.740 0.031 0.000 0.186 174 N C 1.813 177.346 175.510 0.037 0.000 1.019 174 N CA 1.451 54.506 53.050 0.010 0.000 0.856 174 N CB -0.473 38.001 38.487 -0.022 0.000 0.993 174 N HN 0.278 nan 8.380 nan 0.000 0.426 175 L N 1.358 122.625 121.223 0.074 0.000 2.046 175 L HA 0.007 4.366 4.340 0.031 0.000 0.208 175 L C 2.174 179.130 176.870 0.144 0.000 1.077 175 L CA 1.298 56.213 54.840 0.125 0.000 0.747 175 L CB -1.060 41.136 42.059 0.228 0.000 0.896 175 L HN 0.116 nan 8.230 nan 0.000 0.432 176 A N -1.407 121.532 122.820 0.198 0.000 1.933 176 A HA -0.158 4.180 4.320 0.031 0.000 0.218 176 A C 2.288 179.903 177.584 0.053 0.000 1.175 176 A CA 1.971 54.086 52.037 0.130 0.000 0.628 176 A CB -0.977 18.118 19.000 0.159 0.000 0.814 176 A HN 0.286 nan 8.150 nan 0.000 0.444 177 V N 0.427 120.367 119.914 0.042 0.000 2.358 177 V HA -0.161 3.978 4.120 0.031 0.000 0.246 177 V C 1.331 177.432 176.094 0.013 0.000 1.047 177 V CA 1.409 63.718 62.300 0.014 0.000 1.035 177 V CB -0.787 31.038 31.823 0.003 0.000 0.658 177 V HN 0.611 nan 8.190 nan 0.000 0.452 181 V N -2.507 117.393 119.914 -0.023 0.000 3.264 181 V HA 0.506 4.644 4.120 0.031 0.000 0.304 181 V C 0.819 176.881 176.094 -0.054 0.000 1.086 181 V CA -0.039 62.230 62.300 -0.052 0.000 1.090 181 V CB 1.473 33.272 31.823 -0.040 0.000 1.112 181 V HN 0.160 nan 8.190 nan 0.000 0.472 182 D N -0.132 120.175 120.400 -0.155 0.000 2.305 182 D HA 0.142 4.800 4.640 0.031 0.000 0.206 182 D C -0.169 176.208 176.300 0.128 0.000 0.974 182 D CA 1.436 55.355 54.000 -0.135 0.000 0.871 182 D CB 0.662 41.059 40.800 -0.671 0.000 0.947 182 D HN 0.571 nan 8.370 nan 0.000 0.516 183 F N 1.290 121.183 119.950 -0.095 0.000 2.615 183 F HA 0.385 4.930 4.527 0.030 0.000 0.312 183 F C -1.775 174.057 175.800 0.053 0.000 1.119 183 F CA -0.991 57.061 58.000 0.087 0.000 0.979 183 F CB 1.271 40.410 39.000 0.231 0.000 1.266 183 F HN -0.223 nan 8.300 nan 0.000 0.444 184 I N 2.169 122.151 120.570 -0.981 0.000 3.006 184 I HA 0.552 4.740 4.170 0.031 0.000 0.306 184 I C -1.715 173.789 176.117 -1.022 0.000 1.250 184 I CA -1.058 59.726 61.300 -0.861 0.000 0.996 184 I CB 2.515 40.320 38.000 -0.324 0.000 1.261 184 I HN 0.713 nan 8.210 nan 0.000 0.442 185 K N 3.902 123.928 120.400 -0.624 0.000 3.084 185 K HA 0.465 4.804 4.320 0.031 0.000 0.172 185 K C -2.684 173.785 176.600 -0.218 0.000 1.078 185 K CA -1.434 54.620 56.287 -0.388 0.000 0.875 185 K CB 0.825 33.191 32.500 -0.222 0.000 1.064 185 K HN 0.498 nan 8.250 nan 0.000 0.597 186 P HA 0.091 nan 4.420 nan 0.000 0.276 186 P C -0.946 176.288 177.300 -0.109 0.000 1.252 186 P CA -0.375 62.654 63.100 -0.119 0.000 0.802 186 P CB 0.809 32.449 31.700 -0.099 0.000 1.035 187 N N -0.872 117.778 118.700 -0.083 0.000 2.491 187 N HA 0.108 4.867 4.740 0.031 0.000 0.279 187 N C 0.963 176.437 175.510 -0.060 0.000 1.236 187 N CA -0.540 52.464 53.050 -0.076 0.000 0.982 187 N CB 0.004 38.453 38.487 -0.064 0.000 1.194 187 N HN 0.347 nan 8.380 nan 0.000 0.582 188 E N -0.643 119.526 120.200 -0.051 0.000 2.048 188 E HA -0.252 4.116 4.350 0.031 0.000 0.202 188 E C 0.585 177.164 176.600 -0.034 0.000 1.021 188 E CA 2.019 58.396 56.400 -0.039 0.000 0.825 188 E CB -0.216 29.464 29.700 -0.033 0.000 0.756 188 E HN 0.597 nan 8.360 nan 0.000 0.454 189 D N 0.201 120.582 120.400 -0.032 0.000 2.123 189 D HA -0.154 4.504 4.640 0.031 0.000 0.196 189 D C 1.713 177.995 176.300 -0.029 0.000 0.992 189 D CA 1.138 55.121 54.000 -0.028 0.000 0.833 189 D CB -0.131 40.654 40.800 -0.026 0.000 0.954 189 D HN 0.259 nan 8.370 nan 0.000 0.455 190 E N -0.123 120.056 120.200 -0.035 0.000 2.106 190 E HA -0.086 4.282 4.350 0.031 0.000 0.192 190 E C 2.191 178.770 176.600 -0.035 0.000 0.984 190 E CA 0.362 56.741 56.400 -0.035 0.000 0.806 190 E CB 0.133 29.808 29.700 -0.041 0.000 0.750 190 E HN 0.081 nan 8.360 nan 0.000 0.458 191 V N 1.511 121.402 119.914 -0.039 0.000 2.295 191 V HA -0.266 3.873 4.120 0.031 0.000 0.246 191 V C 2.209 178.287 176.094 -0.027 0.000 1.049 191 V CA 1.590 63.869 62.300 -0.035 0.000 1.024 191 V CB -0.334 31.467 31.823 -0.035 0.000 0.648 191 V HN 0.279 nan 8.190 nan 0.000 0.447 192 I N 0.256 120.810 120.570 -0.026 0.000 2.286 192 I HA -0.231 3.958 4.170 0.031 0.000 0.248 192 I C 2.573 178.678 176.117 -0.021 0.000 1.115 192 I CA 1.446 62.733 61.300 -0.022 0.000 1.392 192 I CB -0.521 37.467 38.000 -0.020 0.000 1.065 192 I HN 0.299 nan 8.210 nan 0.000 0.418 193 A N 0.855 123.662 122.820 -0.023 0.000 1.929 193 A HA -0.096 4.243 4.320 0.031 0.000 0.216 193 A C 2.275 179.846 177.584 -0.022 0.000 1.176 193 A CA 1.126 53.150 52.037 -0.023 0.000 0.628 193 A CB -0.626 18.360 19.000 -0.024 0.000 0.816 193 A HN 0.344 nan 8.150 nan 0.000 0.444 194 I N -0.323 120.233 120.570 -0.023 0.000 2.179 194 I HA -0.250 3.939 4.170 0.031 0.000 0.242 194 I C 2.162 178.268 176.117 -0.018 0.000 1.088 194 I CA 1.249 62.537 61.300 -0.021 0.000 1.357 194 I CB -0.231 37.755 38.000 -0.022 0.000 1.051 194 I HN 0.271 nan 8.210 nan 0.000 0.409 195 L N -0.382 120.830 121.223 -0.018 0.000 2.341 195 L HA -0.025 4.333 4.340 0.031 0.000 0.214 195 L C 0.615 177.476 176.870 -0.015 0.000 1.115 195 L CA 0.294 55.124 54.840 -0.016 0.000 0.820 195 L CB -0.411 41.639 42.059 -0.016 0.000 0.944 195 L HN 0.272 nan 8.230 nan 0.000 0.452 196 D N 1.071 121.461 120.400 -0.017 0.000 2.699 196 D HA -0.218 4.440 4.640 0.031 0.000 0.239 196 D C 0.061 176.352 176.300 -0.014 0.000 1.136 196 D CA 0.499 54.489 54.000 -0.016 0.000 0.668 196 D CB -0.512 40.279 40.800 -0.016 0.000 1.060 196 D HN 0.214 nan 8.370 nan 0.000 0.429 197 E N 0.462 120.653 120.200 -0.014 0.000 2.165 197 E HA 0.315 4.684 4.350 0.031 0.000 0.266 197 E C 0.377 176.970 176.600 -0.013 0.000 0.889 197 E CA -0.509 55.883 56.400 -0.013 0.000 0.756 197 E CB 1.007 30.699 29.700 -0.013 0.000 1.131 197 E HN 0.376 nan 8.360 nan 0.000 0.411 198 K N 1.240 121.633 120.400 -0.012 0.000 2.373 198 K HA 0.098 4.436 4.320 0.031 0.000 0.200 198 K C 1.160 177.754 176.600 -0.010 0.000 1.054 198 K CA 0.487 56.767 56.287 -0.011 0.000 1.065 198 K CB 0.876 33.369 32.500 -0.011 0.000 0.886 198 K HN 0.418 nan 8.250 nan 0.000 0.546 199 T N -1.851 112.697 114.554 -0.010 0.000 3.001 199 T HA 0.164 4.532 4.350 0.031 0.000 0.251 199 T C 0.642 175.336 174.700 -0.009 0.000 1.040 199 T CA -0.410 61.684 62.100 -0.009 0.000 0.985 199 T CB 0.038 68.901 68.868 -0.008 0.000 1.011 199 T HN -0.113 nan 8.240 nan 0.000 0.509 200 N N 2.877 121.571 118.700 -0.010 0.000 2.476 200 N HA 0.393 5.151 4.740 0.031 0.000 0.275 200 N C 0.179 175.683 175.510 -0.010 0.000 1.190 200 N CA -0.258 52.786 53.050 -0.010 0.000 0.977 200 N CB 1.454 39.935 38.487 -0.011 0.000 1.200 200 N HN 0.500 nan 8.380 nan 0.000 0.515 201 S N -0.146 115.547 115.700 -0.010 0.000 2.589 201 S HA 0.026 4.515 4.470 0.031 0.000 0.265 201 S C 1.329 175.923 174.600 -0.011 0.000 1.342 201 S CA -0.578 57.616 58.200 -0.010 0.000 1.005 201 S CB 0.460 63.655 63.200 -0.010 0.000 0.909 201 S HN 0.518 nan 8.310 nan 0.000 0.555 202 L N 0.901 122.117 121.223 -0.011 0.000 2.083 202 L HA 0.028 4.386 4.340 0.031 0.000 0.209 202 L C 2.252 179.114 176.870 -0.012 0.000 1.083 202 L CA 1.903 56.736 54.840 -0.013 0.000 0.752 202 L CB -1.276 40.775 42.059 -0.013 0.000 0.899 202 L HN 0.839 nan 8.230 nan 0.000 0.433 203 E N -0.303 119.891 120.200 -0.011 0.000 2.085 203 E HA -0.263 4.106 4.350 0.031 0.000 0.194 203 E C 2.104 178.697 176.600 -0.013 0.000 0.994 203 E CA 1.366 57.759 56.400 -0.011 0.000 0.801 203 E CB -0.169 29.524 29.700 -0.011 0.000 0.743 203 E HN 0.550 nan 8.360 nan 0.000 0.453 204 E N 0.547 120.739 120.200 -0.013 0.000 2.106 204 E HA -0.133 4.236 4.350 0.031 0.000 0.192 204 E C 1.418 178.010 176.600 -0.013 0.000 0.984 204 E CA 1.087 57.479 56.400 -0.014 0.000 0.806 204 E CB -0.122 29.570 29.700 -0.013 0.000 0.750 204 E HN 0.150 nan 8.360 nan 0.000 0.458 205 N N 0.239 118.931 118.700 -0.013 0.000 2.120 205 N HA -0.111 4.647 4.740 0.031 0.000 0.188 205 N C 1.895 177.397 175.510 -0.013 0.000 1.024 205 N CA 1.339 54.381 53.050 -0.014 0.000 0.852 205 N CB -0.201 38.277 38.487 -0.016 0.000 1.003 205 N HN 0.309 nan 8.380 nan 0.000 0.424 206 I N 0.939 121.501 120.570 -0.012 0.000 2.202 206 I HA -0.192 3.996 4.170 0.031 0.000 0.242 206 I C 2.233 178.347 176.117 -0.006 0.000 1.091 206 I CA 0.928 62.223 61.300 -0.008 0.000 1.368 206 I CB -0.172 37.826 38.000 -0.004 0.000 1.058 206 I HN 0.055 nan 8.210 nan 0.000 0.410 207 R N 0.070 120.564 120.500 -0.010 0.000 2.120 207 R HA -0.113 4.245 4.340 0.031 0.000 0.234 207 R C 2.274 178.566 176.300 -0.013 0.000 1.123 207 R CA 1.715 57.806 56.100 -0.014 0.000 0.975 207 R CB -0.440 29.848 30.300 -0.021 0.000 0.866 207 R HN 0.347 nan 8.270 nan 0.000 0.446 208 T N 1.242 115.788 114.554 -0.012 0.000 2.812 208 T HA -0.075 4.294 4.350 0.031 0.000 0.264 208 T C 1.599 176.294 174.700 -0.010 0.000 1.042 208 T CA 0.738 62.831 62.100 -0.012 0.000 1.140 208 T CB -0.093 68.768 68.868 -0.012 0.000 0.870 208 T HN 0.060 nan 8.240 nan 0.000 0.445 209 L N 1.581 122.798 121.223 -0.009 0.000 2.141 209 L HA 0.252 4.611 4.340 0.031 0.000 0.209 209 L C 2.465 179.334 176.870 -0.001 0.000 1.094 209 L CA 1.272 56.107 54.840 -0.008 0.000 0.763 209 L CB -0.928 41.123 42.059 -0.013 0.000 0.908 209 L HN 0.205 nan 8.230 nan 0.000 0.437 210 A N -1.111 121.710 122.820 0.002 0.000 2.125 210 A HA -0.138 4.200 4.320 0.031 0.000 0.219 210 A C 2.021 179.606 177.584 0.001 0.000 1.156 210 A CA 1.233 53.276 52.037 0.010 0.000 0.671 210 A CB -0.481 18.525 19.000 0.009 0.000 0.794 210 A HN 0.491 nan 8.150 nan 0.000 0.459 211 E N -0.067 120.130 120.200 -0.005 0.000 2.338 211 E HA -0.086 4.282 4.350 0.031 0.000 0.197 211 E C 1.358 177.957 176.600 -0.003 0.000 1.007 211 E CA 0.940 57.335 56.400 -0.008 0.000 0.849 211 E CB -0.007 29.687 29.700 -0.010 0.000 0.774 211 E HN 0.700 nan 8.360 nan 0.000 0.506 212 K N -0.525 119.876 120.400 0.002 0.000 2.435 212 K HA 0.189 4.528 4.320 0.031 0.000 0.199 212 K C 0.221 176.831 176.600 0.015 0.000 1.153 212 K CA 0.027 56.318 56.287 0.006 0.000 0.974 212 K CB 1.467 33.968 32.500 0.001 0.000 0.997 212 K HN -0.080 nan 8.250 nan 0.000 0.547 213 I N 3.309 123.893 120.570 0.024 0.000 2.382 213 I HA 0.152 4.340 4.170 0.031 0.000 0.285 213 I C -1.912 174.256 176.117 0.085 0.000 1.007 213 I CA -2.502 58.829 61.300 0.052 0.000 1.142 213 I CB 1.228 39.250 38.000 0.036 0.000 1.289 213 I HN -0.166 nan 8.210 nan 0.000 0.453 214 P HA -0.122 nan 4.420 nan 0.000 0.218 214 P C -0.121 177.244 177.300 0.108 0.000 1.149 214 P CA 1.340 64.492 63.100 0.087 0.000 0.817 214 P CB 0.267 32.042 31.700 0.126 0.000 0.785 215 Y N 0.214 120.739 120.300 0.376 0.000 2.686 215 Y HA 0.412 4.980 4.550 0.031 0.000 0.331 215 Y C 0.004 176.116 175.900 0.353 0.000 0.996 215 Y CA -1.010 57.391 58.100 0.502 0.000 1.293 215 Y CB 0.972 39.861 38.460 0.715 0.000 1.092 215 Y HN -0.205 nan 8.280 nan 0.000 0.524 216 L N 4.215 125.628 121.223 0.317 0.000 2.287 216 L HA 0.785 5.143 4.340 0.031 0.000 0.287 216 L C -1.306 175.622 176.870 0.097 0.000 1.022 216 L CA -0.702 54.208 54.840 0.117 0.000 0.814 216 L CB 1.140 43.239 42.059 0.066 0.000 1.217 216 L HN 0.232 nan 8.230 nan 0.000 0.420 217 V N 6.113 126.003 119.914 -0.041 0.000 2.376 217 V HA 0.450 4.588 4.120 0.031 0.000 0.287 217 V C -0.404 175.611 176.094 -0.132 0.000 1.015 217 V CA -0.682 61.589 62.300 -0.048 0.000 0.834 217 V CB 1.689 33.473 31.823 -0.065 0.000 1.001 217 V HN 0.509 nan 8.190 nan 0.000 0.428 218 V N 4.541 124.401 119.914 -0.089 0.000 2.350 218 V HA 0.391 4.529 4.120 0.031 0.000 0.276 218 V C 0.571 176.586 176.094 -0.131 0.000 1.028 218 V CA -0.406 61.831 62.300 -0.104 0.000 0.860 218 V CB 1.839 33.627 31.823 -0.059 0.000 0.990 218 V HN 0.991 nan 8.190 nan 0.000 0.453 219 S N 5.878 121.477 115.700 -0.169 0.000 2.545 219 S HA 0.577 5.065 4.470 0.031 0.000 0.275 219 S C -0.131 174.402 174.600 -0.112 0.000 1.299 219 S CA -0.621 57.468 58.200 -0.184 0.000 1.048 219 S CB 0.755 63.825 63.200 -0.218 0.000 0.938 219 S HN 0.562 nan 8.310 nan 0.000 0.496 220 L N 3.015 124.181 121.223 -0.094 0.000 3.141 220 L HA 0.414 4.772 4.340 0.031 0.000 0.263 220 L C 1.474 178.314 176.870 -0.050 0.000 1.312 220 L CA -0.293 54.512 54.840 -0.058 0.000 1.012 220 L CB -0.937 41.099 42.059 -0.039 0.000 1.408 220 L HN 1.180 nan 8.230 nan 0.000 0.559 221 G N 1.576 110.340 108.800 -0.060 0.000 2.629 221 G HA2 -0.456 3.522 3.960 0.031 0.000 0.313 221 G HA3 -0.456 3.522 3.960 0.031 0.000 0.313 221 G C 0.971 175.849 174.900 -0.037 0.000 1.217 221 G CA 0.695 45.768 45.100 -0.045 0.000 0.994 221 G HN 0.443 nan 8.290 nan 0.000 0.549 222 A N -0.740 122.067 122.820 -0.021 0.000 2.067 222 A HA 0.269 4.608 4.320 0.031 0.000 0.217 222 A C 2.021 179.602 177.584 -0.005 0.000 1.156 222 A CA 2.462 54.493 52.037 -0.010 0.000 0.683 222 A CB -0.257 18.741 19.000 -0.003 0.000 0.808 222 A HN 0.854 nan 8.150 nan 0.000 0.455 223 K N -0.086 120.309 120.400 -0.009 0.000 2.551 223 K HA 0.232 4.570 4.320 0.031 0.000 0.192 223 K C 1.028 177.628 176.600 -0.000 0.000 1.027 223 K CA 0.810 57.097 56.287 -0.001 0.000 1.059 223 K CB -0.873 31.626 32.500 -0.002 0.000 0.831 223 K HN 0.724 nan 8.250 nan 0.000 0.508 224 G N -0.660 108.132 108.800 -0.013 0.000 2.669 224 G HA2 -0.250 3.729 3.960 0.031 0.000 0.250 224 G HA3 -0.250 3.729 3.960 0.031 0.000 0.250 224 G C -0.427 174.439 174.900 -0.056 0.000 1.247 224 G CA 0.127 45.217 45.100 -0.017 0.000 0.958 224 G HN 0.964 nan 8.290 nan 0.000 0.559 225 S N -1.327 114.357 115.700 -0.028 0.000 2.661 225 S HA 0.738 5.226 4.470 0.031 0.000 0.268 225 S C -1.174 173.440 174.600 0.022 0.000 1.162 225 S CA -0.267 57.905 58.200 -0.046 0.000 0.817 225 S CB 1.726 64.839 63.200 -0.144 0.000 1.141 225 S HN 1.376 nan 8.310 nan 0.000 0.477 226 I N 0.693 121.278 120.570 0.024 0.000 2.498 226 I HA 0.568 4.756 4.170 0.031 0.000 0.290 226 I C -0.847 175.335 176.117 0.108 0.000 1.032 226 I CA -0.650 60.695 61.300 0.075 0.000 1.073 226 I CB 1.868 39.893 38.000 0.042 0.000 1.251 226 I HN 0.900 nan 8.210 nan 0.000 0.426 227 C N 5.932 125.357 119.300 0.208 0.000 2.408 227 C HA 0.888 5.366 4.460 0.031 0.000 0.321 227 C C 0.092 175.267 174.990 0.309 0.000 1.245 227 C CA -0.158 59.024 59.018 0.274 0.000 1.523 227 C CB 0.543 28.507 27.740 0.373 0.000 2.178 227 C HN 0.857 nan 8.230 nan 0.000 0.488 228 A N 4.309 127.273 122.820 0.241 0.000 2.318 228 A HA 0.782 5.120 4.320 0.031 0.000 0.324 228 A C -0.974 176.773 177.584 0.272 0.000 1.170 228 A CA -0.124 52.024 52.037 0.185 0.000 0.810 228 A CB 0.504 19.556 19.000 0.086 0.000 1.198 228 A HN 1.207 nan 8.150 nan 0.000 0.484 229 H N 1.760 120.907 119.070 0.129 0.000 3.129 229 H HA 0.355 4.930 4.556 0.031 0.000 0.342 229 H C -0.053 175.298 175.328 0.039 0.000 1.092 229 H CA 0.131 56.211 56.048 0.054 0.000 1.310 229 H CB 0.757 30.587 29.762 0.113 0.000 1.932 229 H HN 0.784 nan 8.280 nan 0.000 0.507 230 N N 3.313 121.622 118.700 -0.653 0.000 2.727 230 N HA -0.186 4.572 4.740 0.031 0.000 0.249 230 N C 1.046 176.446 175.510 -0.183 0.000 1.048 230 N CA 2.419 55.200 53.050 -0.448 0.000 0.714 230 N CB -1.172 37.009 38.487 -0.511 0.000 0.959 230 N HN 1.441 nan 8.380 nan 0.000 0.544 231 G N -1.736 106.984 108.800 -0.132 0.000 2.184 231 G HA2 -0.355 3.624 3.960 0.031 0.000 0.264 231 G HA3 -0.355 3.624 3.960 0.031 0.000 0.264 231 G C 0.074 174.917 174.900 -0.095 0.000 0.975 231 G CA 0.929 45.976 45.100 -0.088 0.000 0.642 231 G HN 0.640 nan 8.290 nan 0.000 0.536 232 K N -0.653 119.679 120.400 -0.114 0.000 2.208 232 K HA 0.762 5.101 4.320 0.031 0.000 0.247 232 K C -0.944 175.462 176.600 -0.324 0.000 0.953 232 K CA -1.043 55.099 56.287 -0.242 0.000 0.837 232 K CB 2.169 34.482 32.500 -0.312 0.000 1.131 232 K HN 0.043 nan 8.250 nan 0.000 0.431 233 L N 2.542 123.521 121.223 -0.406 0.000 2.341 233 L HA 0.426 4.784 4.340 0.031 0.000 0.278 233 L C -1.665 174.964 176.870 -0.403 0.000 1.005 233 L CA -0.395 54.283 54.840 -0.269 0.000 0.818 233 L CB 0.869 42.857 42.059 -0.119 0.000 1.259 233 L HN 0.465 nan 8.230 nan 0.000 0.418 234 Y N 2.510 122.857 120.300 0.079 0.000 2.409 234 Y HA 0.498 5.066 4.550 0.031 0.000 0.343 234 Y C -0.172 175.770 175.900 0.070 0.000 0.973 234 Y CA -0.626 57.523 58.100 0.081 0.000 1.064 234 Y CB 1.674 40.200 38.460 0.111 0.000 1.207 234 Y HN 0.514 nan 8.280 nan 0.000 0.452 235 Q N 2.987 122.908 119.800 0.201 0.000 2.340 235 Q HA 0.584 4.942 4.340 0.031 0.000 0.259 235 Q C -1.788 174.294 176.000 0.137 0.000 0.964 235 Q CA -0.641 55.239 55.803 0.129 0.000 0.900 235 Q CB 1.006 29.792 28.738 0.080 0.000 1.228 235 Q HN 0.619 nan 8.270 nan 0.000 0.449 236 V N 6.624 126.612 119.914 0.123 0.000 2.350 236 V HA 0.374 4.512 4.120 0.031 0.000 0.276 236 V C -0.004 176.138 176.094 0.081 0.000 1.028 236 V CA -0.481 61.889 62.300 0.115 0.000 0.860 236 V CB 1.085 32.994 31.823 0.144 0.000 0.990 236 V HN 0.758 nan 8.190 nan 0.000 0.453 237 I N 8.101 128.715 120.570 0.073 0.000 2.354 237 I HA 0.360 4.548 4.170 0.031 0.000 0.286 237 I C -2.090 174.062 176.117 0.058 0.000 1.007 237 I CA -1.874 59.460 61.300 0.056 0.000 1.167 237 I CB 2.149 40.178 38.000 0.048 0.000 1.320 237 I HN 0.427 nan 8.210 nan 0.000 0.458 238 P HA 0.251 nan 4.420 nan 0.000 0.274 238 P C -2.611 174.717 177.300 0.047 0.000 1.246 238 P CA -1.277 61.858 63.100 0.059 0.000 0.795 238 P CB 0.122 31.857 31.700 0.058 0.000 1.006 239 P HA 0.284 nan 4.420 nan 0.000 0.276 239 P C -0.551 176.769 177.300 0.035 0.000 1.252 239 P CA -0.386 62.737 63.100 0.039 0.000 0.802 239 P CB 0.623 32.347 31.700 0.040 0.000 1.035 240 K N 0.629 121.047 120.400 0.029 0.000 2.339 240 K HA 0.353 4.691 4.320 0.031 0.000 0.286 240 K C -0.155 176.462 176.600 0.028 0.000 1.050 240 K CA -0.161 56.142 56.287 0.026 0.000 0.956 240 K CB -0.028 32.485 32.500 0.022 0.000 0.990 240 K HN 0.350 nan 8.250 nan 0.000 0.475 241 V N 0.348 120.279 119.914 0.028 0.000 3.040 241 V HA 0.528 4.666 4.120 0.031 0.000 0.312 241 V C -0.902 175.208 176.094 0.026 0.000 1.115 241 V CA -1.191 61.127 62.300 0.030 0.000 0.998 241 V CB 1.978 33.823 31.823 0.036 0.000 1.042 241 V HN 0.570 nan 8.190 nan 0.000 0.433 242 Q N 1.560 121.375 119.800 0.026 0.000 2.288 242 Q HA 0.335 4.693 4.340 0.031 0.000 0.258 242 Q C -0.283 175.733 176.000 0.026 0.000 0.957 242 Q CA 0.473 56.290 55.803 0.024 0.000 0.919 242 Q CB 0.799 29.550 28.738 0.022 0.000 1.185 242 Q HN 0.854 nan 8.270 nan 0.000 0.408 243 E N 3.932 124.146 120.200 0.024 0.000 2.070 243 E HA 0.126 4.495 4.350 0.031 0.000 0.282 243 E C 0.380 176.995 176.600 0.025 0.000 1.104 243 E CA -0.123 56.292 56.400 0.025 0.000 0.876 243 E CB 0.832 30.544 29.700 0.020 0.000 1.055 243 E HN 0.510 nan 8.360 nan 0.000 0.401 244 R N 2.112 122.630 120.500 0.031 0.000 2.080 244 R HA 0.054 4.412 4.340 0.031 0.000 0.222 244 R C 0.420 176.738 176.300 0.031 0.000 1.107 244 R CA 0.563 56.683 56.100 0.033 0.000 0.980 244 R CB 0.196 30.520 30.300 0.040 0.000 0.879 244 R HN 0.316 nan 8.270 nan 0.000 0.439 245 N N 0.703 119.421 118.700 0.030 0.000 2.752 245 N HA -0.040 4.718 4.740 0.031 0.000 0.268 245 N C -2.051 173.471 175.510 0.019 0.000 1.190 245 N CA -0.139 52.924 53.050 0.022 0.000 0.897 245 N CB 1.385 39.886 38.487 0.024 0.000 1.515 245 N HN -0.048 nan 8.380 nan 0.000 0.567 246 D N 2.846 123.254 120.400 0.013 0.000 2.631 246 D HA 0.280 4.938 4.640 0.031 0.000 0.227 246 D C 0.052 176.354 176.300 0.002 0.000 1.146 246 D CA 0.157 54.163 54.000 0.009 0.000 1.009 246 D CB 0.410 41.214 40.800 0.007 0.000 1.057 246 D HN 0.470 nan 8.370 nan 0.000 0.509 247 T N -0.051 114.503 114.554 -0.000 0.000 3.479 247 T HA 0.171 4.539 4.350 0.031 0.000 0.197 247 T C 1.567 176.259 174.700 -0.013 0.000 0.912 247 T CA 0.369 62.465 62.100 -0.007 0.000 1.281 247 T CB -0.319 68.542 68.868 -0.012 0.000 1.588 247 T HN 0.275 nan 8.240 nan 0.000 0.389 248 G N 1.067 109.846 108.800 -0.036 0.000 3.186 248 G HA2 0.285 4.263 3.960 0.031 0.000 0.214 248 G HA3 0.285 4.263 3.960 0.031 0.000 0.214 248 G C 1.295 176.175 174.900 -0.032 0.000 1.222 248 G CA 0.721 45.779 45.100 -0.071 0.000 0.921 248 G HN 0.547 nan 8.290 nan 0.000 0.504 249 A N 0.519 123.338 122.820 -0.002 0.000 1.972 249 A HA 0.124 4.463 4.320 0.031 0.000 0.219 249 A C 2.601 180.219 177.584 0.056 0.000 1.169 249 A CA 1.831 53.880 52.037 0.019 0.000 0.635 249 A CB -0.540 18.472 19.000 0.020 0.000 0.810 249 A HN 0.461 nan 8.150 nan 0.000 0.446 250 G N -0.341 108.487 108.800 0.047 0.000 2.408 250 G HA2 -0.193 3.785 3.960 0.031 0.000 0.217 250 G HA3 -0.193 3.785 3.960 0.031 0.000 0.217 250 G C 1.120 176.105 174.900 0.142 0.000 1.150 250 G CA 1.117 46.264 45.100 0.079 0.000 0.776 250 G HN 0.474 nan 8.290 nan 0.000 0.542 251 D N 0.244 120.707 120.400 0.106 0.000 2.149 251 D HA -0.049 4.609 4.640 0.031 0.000 0.201 251 D C 2.739 179.105 176.300 0.111 0.000 0.972 251 D CA 0.467 54.548 54.000 0.135 0.000 0.835 251 D CB -0.129 40.756 40.800 0.143 0.000 0.966 251 D HN 0.206 nan 8.370 nan 0.000 0.476 252 V N 0.973 120.915 119.914 0.046 0.000 2.427 252 V HA -0.202 3.937 4.120 0.031 0.000 0.248 252 V C 2.136 178.202 176.094 -0.047 0.000 1.051 252 V CA 1.043 63.307 62.300 -0.059 0.000 1.048 252 V CB -0.539 31.157 31.823 -0.212 0.000 0.666 252 V HN 0.064 nan 8.190 nan 0.000 0.456 253 F N 0.675 120.592 119.950 -0.055 0.000 2.075 253 F HA -0.200 4.345 4.527 0.030 0.000 0.297 253 F C 2.267 178.094 175.800 0.045 0.000 1.113 253 F CA 2.022 60.016 58.000 -0.010 0.000 1.218 253 F CB -0.278 38.730 39.000 0.012 0.000 0.984 253 F HN -0.055 nan 8.300 nan 0.000 0.472 254 V N 0.412 120.494 119.914 0.279 0.000 2.287 254 V HA -0.276 3.862 4.120 0.031 0.000 0.248 254 V C 2.757 178.861 176.094 0.017 0.000 1.053 254 V CA 2.024 64.452 62.300 0.213 0.000 1.027 254 V CB -1.695 30.307 31.823 0.297 0.000 0.646 254 V HN 0.569 nan 8.190 nan 0.000 0.447 255 G N -0.449 108.361 108.800 0.017 0.000 2.476 255 G HA2 -0.257 3.722 3.960 0.031 0.000 0.218 255 G HA3 -0.257 3.722 3.960 0.031 0.000 0.218 255 G C 1.737 176.521 174.900 -0.194 0.000 1.164 255 G CA 1.194 46.275 45.100 -0.031 0.000 0.768 255 G HN 0.635 nan 8.290 nan 0.000 0.560 256 A N -0.018 122.649 122.820 -0.256 0.000 1.929 256 A HA 0.182 4.520 4.320 0.031 0.000 0.216 256 A C 2.154 179.424 177.584 -0.523 0.000 1.176 256 A CA 1.371 53.124 52.037 -0.473 0.000 0.628 256 A CB -0.472 18.332 19.000 -0.327 0.000 0.816 256 A HN 0.362 nan 8.150 nan 0.000 0.444 257 F N 0.892 120.470 119.950 -0.619 0.000 2.102 257 F HA -0.188 4.357 4.527 0.030 0.000 0.298 257 F C 1.984 177.445 175.800 -0.564 0.000 1.105 257 F CA 1.622 59.259 58.000 -0.605 0.000 1.239 257 F CB -0.046 38.615 39.000 -0.565 0.000 0.991 257 F HN 0.135 nan 8.300 nan 0.000 0.474 258 I N 0.617 120.958 120.570 -0.381 0.000 2.226 258 I HA -0.266 3.922 4.170 0.031 0.000 0.245 258 I C 2.739 178.542 176.117 -0.523 0.000 1.100 258 I CA 1.411 62.432 61.300 -0.465 0.000 1.374 258 I CB -2.154 35.670 38.000 -0.293 0.000 1.057 258 I HN 0.242 nan 8.210 nan 0.000 0.413 259 A N 1.145 123.641 122.820 -0.540 0.000 1.865 259 A HA -0.149 4.189 4.320 0.031 0.000 0.217 259 A C 2.546 179.780 177.584 -0.583 0.000 1.191 259 A CA 2.083 53.747 52.037 -0.622 0.000 0.623 259 A CB -1.431 16.900 19.000 -1.114 0.000 0.826 259 A HN 0.416 nan 8.150 nan 0.000 0.444 260 G N -0.125 108.295 108.800 -0.634 0.000 2.491 260 G HA2 -0.242 3.736 3.960 0.031 0.000 0.218 260 G HA3 -0.242 3.736 3.960 0.031 0.000 0.218 260 G C 1.560 176.149 174.900 -0.518 0.000 1.180 260 G CA 1.174 45.950 45.100 -0.540 0.000 0.774 260 G HN 0.444 nan 8.290 nan 0.000 0.562 261 L N 0.868 121.692 121.223 -0.665 0.000 2.083 261 L HA 0.068 4.427 4.340 0.031 0.000 0.209 261 L C 2.517 179.105 176.870 -0.470 0.000 1.083 261 L CA 0.374 54.838 54.840 -0.626 0.000 0.752 261 L CB -0.800 40.736 42.059 -0.872 0.000 0.899 261 L HN 0.340 nan 8.230 nan 0.000 0.433 267 I N 1.007 121.501 120.570 -0.128 0.000 2.208 267 I HA -0.236 3.952 4.170 0.031 0.000 0.245 267 I C 1.940 177.911 176.117 -0.242 0.000 1.097 267 I CA 2.941 64.124 61.300 -0.195 0.000 1.363 267 I CB -0.455 37.450 38.000 -0.158 0.000 1.051 267 I HN 0.686 nan 8.210 nan 0.000 0.413 268 T N -2.036 112.353 114.554 -0.275 0.000 2.746 268 T HA -0.249 4.119 4.350 0.031 0.000 0.267 268 T C 1.881 176.495 174.700 -0.143 0.000 1.039 268 T CA 1.529 63.471 62.100 -0.264 0.000 1.142 268 T CB -0.761 67.987 68.868 -0.199 0.000 0.866 268 T HN 0.619 nan 8.240 nan 0.000 0.444 269 E N 0.868 120.993 120.200 -0.124 0.000 2.106 269 E HA -0.140 4.228 4.350 0.031 0.000 0.192 269 E C 2.153 178.672 176.600 -0.135 0.000 0.984 269 E CA 1.452 57.791 56.400 -0.102 0.000 0.806 269 E CB -0.396 29.249 29.700 -0.092 0.000 0.750 269 E HN 0.532 nan 8.360 nan 0.000 0.458 270 T N 1.310 115.742 114.554 -0.204 0.000 2.746 270 T HA -0.127 4.242 4.350 0.031 0.000 0.267 270 T C 1.819 176.401 174.700 -0.198 0.000 1.039 270 T CA 1.167 63.082 62.100 -0.307 0.000 1.142 270 T CB -0.161 68.392 68.868 -0.524 0.000 0.866 270 T HN 0.165 nan 8.240 nan 0.000 0.444 271 L N 0.353 121.538 121.223 -0.064 0.000 2.083 271 L HA -0.110 4.249 4.340 0.031 0.000 0.209 271 L C 2.601 179.511 176.870 0.066 0.000 1.083 271 L CA 1.402 56.304 54.840 0.103 0.000 0.752 271 L CB -0.408 41.726 42.059 0.126 0.000 0.899 271 L HN 0.246 nan 8.230 nan 0.000 0.433 272 K N -0.560 119.844 120.400 0.007 0.000 2.057 272 K HA -0.114 4.225 4.320 0.031 0.000 0.206 272 K C 2.035 178.638 176.600 0.005 0.000 1.050 272 K CA 1.089 57.389 56.287 0.021 0.000 0.935 272 K CB -0.271 32.232 32.500 0.005 0.000 0.715 272 K HN 0.064 nan 8.250 nan 0.000 0.439 273 V N 1.619 121.507 119.914 -0.043 0.000 2.295 273 V HA -0.272 3.867 4.120 0.031 0.000 0.246 273 V C 2.395 178.434 176.094 -0.092 0.000 1.049 273 V CA 2.110 64.387 62.300 -0.039 0.000 1.024 273 V CB -0.716 31.057 31.823 -0.083 0.000 0.648 273 V HN 0.378 nan 8.190 nan 0.000 0.447 274 A N -0.280 122.400 122.820 -0.232 0.000 1.877 274 A HA -0.231 4.107 4.320 0.031 0.000 0.216 274 A C 2.392 179.843 177.584 -0.222 0.000 1.186 274 A CA 2.585 54.319 52.037 -0.505 0.000 0.620 274 A CB -1.010 17.319 19.000 -1.119 0.000 0.822 274 A HN 0.508 nan 8.150 nan 0.000 0.443 275 T N -0.368 114.238 114.554 0.085 0.000 2.821 275 T HA 0.015 4.384 4.350 0.031 0.000 0.267 275 T C 1.933 176.711 174.700 0.129 0.000 1.046 275 T CA 1.229 63.494 62.100 0.274 0.000 1.139 275 T CB -0.509 68.517 68.868 0.263 0.000 0.871 275 T HN 0.579 nan 8.240 nan 0.000 0.454 276 G N 0.452 109.294 108.800 0.069 0.000 2.421 276 G HA2 -0.219 3.759 3.960 0.031 0.000 0.216 276 G HA3 -0.219 3.759 3.960 0.031 0.000 0.216 276 G C 1.871 176.799 174.900 0.047 0.000 1.171 276 G CA 1.022 46.160 45.100 0.062 0.000 0.775 276 G HN 0.536 nan 8.290 nan 0.000 0.543 277 C N 0.154 119.445 119.300 -0.014 0.000 2.446 277 C HA 0.017 4.495 4.460 0.031 0.000 0.277 277 C C 3.336 178.198 174.990 -0.212 0.000 1.275 277 C CA 1.198 60.105 59.018 -0.185 0.000 1.727 277 C CB -0.784 26.682 27.740 -0.456 0.000 2.010 277 C HN 0.479 nan 8.230 nan 0.000 0.486 278 S N 0.800 116.450 115.700 -0.085 0.000 2.359 278 S HA -0.162 4.327 4.470 0.031 0.000 0.224 278 S C 2.052 176.672 174.600 0.034 0.000 1.035 278 S CA 1.790 59.996 58.200 0.011 0.000 1.018 278 S CB -0.361 62.957 63.200 0.197 0.000 0.876 278 S HN 0.607 nan 8.310 nan 0.000 0.448 279 A N 0.458 123.313 122.820 0.058 0.000 1.902 279 A HA -0.046 4.293 4.320 0.031 0.000 0.217 279 A C 2.419 180.041 177.584 0.064 0.000 1.181 279 A CA 2.122 54.195 52.037 0.059 0.000 0.623 279 A CB -1.380 17.658 19.000 0.063 0.000 0.818 279 A HN 0.638 nan 8.150 nan 0.000 0.443 280 S N -0.616 115.131 115.700 0.079 0.000 2.419 280 S HA -0.196 4.292 4.470 0.031 0.000 0.233 280 S C 2.049 176.736 174.600 0.145 0.000 1.016 280 S CA 2.037 60.312 58.200 0.125 0.000 0.974 280 S CB -0.248 63.075 63.200 0.205 0.000 0.786 280 S HN 0.526 nan 8.310 nan 0.000 0.492 281 K N 1.107 121.576 120.400 0.115 0.000 2.076 281 K HA 0.179 4.518 4.320 0.031 0.000 0.204 281 K C 0.792 177.438 176.600 0.077 0.000 1.051 281 K CA 0.531 56.890 56.287 0.121 0.000 0.949 281 K CB -0.768 31.765 32.500 0.055 0.000 0.726 281 K HN 0.228 nan 8.250 nan 0.000 0.443 291 D N 3.361 123.732 120.400 -0.048 0.000 3.434 291 D HA -0.147 4.512 4.640 0.031 0.000 0.215 291 D C 1.035 177.285 176.300 -0.083 0.000 1.157 291 D CA 0.676 54.613 54.000 -0.105 0.000 0.785 291 D CB 0.860 41.642 40.800 -0.029 0.000 1.164 291 D HN 0.766 nan 8.370 nan 0.000 0.580 292 L N 4.974 126.048 121.223 -0.250 0.000 2.191 292 L HA -0.141 4.218 4.340 0.031 0.000 0.212 292 L C 2.184 179.009 176.870 -0.075 0.000 1.103 292 L CA 1.744 56.465 54.840 -0.199 0.000 0.769 292 L CB -0.384 41.465 42.059 -0.349 0.000 0.908 292 L HN 0.593 nan 8.230 nan 0.000 0.438 293 E N -0.939 119.219 120.200 -0.070 0.000 2.076 293 E HA -0.154 4.214 4.350 0.031 0.000 0.190 293 E C 2.090 178.691 176.600 0.002 0.000 0.979 293 E CA 0.888 57.266 56.400 -0.036 0.000 0.807 293 E CB -0.084 29.591 29.700 -0.041 0.000 0.761 293 E HN 0.503 nan 8.360 nan 0.000 0.454 294 A N 1.275 124.104 122.820 0.017 0.000 1.930 294 A HA -0.018 4.321 4.320 0.031 0.000 0.217 294 A C 2.374 180.000 177.584 0.071 0.000 1.175 294 A CA 1.575 53.637 52.037 0.042 0.000 0.627 294 A CB -0.644 18.386 19.000 0.050 0.000 0.815 294 A HN 0.409 nan 8.150 nan 0.000 0.443 295 A N -0.388 122.499 122.820 0.112 0.000 1.930 295 A HA 0.144 4.482 4.320 0.031 0.000 0.217 295 A C 2.380 180.022 177.584 0.096 0.000 1.175 295 A CA 1.805 53.929 52.037 0.144 0.000 0.627 295 A CB -1.315 17.849 19.000 0.275 0.000 0.815 295 A HN 0.701 nan 8.150 nan 0.000 0.443 296 G N -0.437 108.404 108.800 0.068 0.000 2.422 296 G HA2 -0.231 3.747 3.960 0.031 0.000 0.218 296 G HA3 -0.231 3.747 3.960 0.031 0.000 0.218 296 G C 1.679 176.603 174.900 0.039 0.000 1.146 296 G CA 1.308 46.437 45.100 0.047 0.000 0.769 296 G HN 0.534 nan 8.290 nan 0.000 0.547 297 K N -0.264 120.157 120.400 0.036 0.000 2.103 297 K HA 0.225 4.564 4.320 0.031 0.000 0.204 297 K C 2.454 179.076 176.600 0.037 0.000 1.052 297 K CA 0.356 56.662 56.287 0.030 0.000 0.945 297 K CB -0.226 32.289 32.500 0.025 0.000 0.722 297 K HN 0.253 nan 8.250 nan 0.000 0.443 298 L N 1.077 122.328 121.223 0.047 0.000 2.141 298 L HA -0.161 4.197 4.340 0.031 0.000 0.209 298 L C 2.452 179.352 176.870 0.050 0.000 1.094 298 L CA 1.145 56.015 54.840 0.050 0.000 0.763 298 L CB -0.441 41.654 42.059 0.060 0.000 0.908 298 L HN 0.194 nan 8.230 nan 0.000 0.437 299 K N 1.220 121.651 120.400 0.051 0.000 2.074 299 K HA -0.219 4.119 4.320 0.031 0.000 0.209 299 K C 1.189 177.810 176.600 0.036 0.000 1.048 299 K CA 2.154 58.468 56.287 0.045 0.000 0.926 299 K CB -0.178 32.349 32.500 0.045 0.000 0.713 299 K HN 0.349 nan 8.250 nan 0.000 0.444 300 N N 0.491 119.210 118.700 0.032 0.000 2.421 300 N HA -0.010 4.748 4.740 0.031 0.000 0.201 300 N C 0.485 176.012 175.510 0.028 0.000 1.198 300 N CA 0.215 53.280 53.050 0.026 0.000 0.838 300 N CB 0.502 39.002 38.487 0.021 0.000 1.011 300 N HN 0.343 nan 8.380 nan 0.000 0.463 301 Q N -0.578 119.242 119.800 0.033 0.000 2.185 301 Q HA 0.188 4.546 4.340 0.031 0.000 0.234 301 Q C -0.361 175.662 176.000 0.039 0.000 0.819 301 Q CA -0.023 55.800 55.803 0.034 0.000 0.961 301 Q CB 1.395 30.154 28.738 0.034 0.000 1.140 301 Q HN 0.115 nan 8.270 nan 0.000 0.492 302 V N 2.618 122.559 119.914 0.044 0.000 2.555 302 V HA 0.110 4.248 4.120 0.031 0.000 0.286 302 V C 0.328 176.452 176.094 0.050 0.000 1.044 302 V CA -0.109 62.222 62.300 0.053 0.000 1.026 302 V CB 1.299 33.160 31.823 0.064 0.000 0.981 302 V HN 0.235 nan 8.190 nan 0.000 0.480 303 S N 6.086 121.819 115.700 0.054 0.000 2.475 303 S HA 0.757 5.245 4.470 0.031 0.000 0.298 303 S C -0.834 173.809 174.600 0.070 0.000 1.119 303 S CA -0.720 57.513 58.200 0.055 0.000 1.085 303 S CB 1.326 64.555 63.200 0.049 0.000 1.028 303 S HN 0.483 nan 8.310 nan 0.000 0.489 304 I N 3.243 123.859 120.570 0.077 0.000 2.406 304 I HA 0.444 4.633 4.170 0.031 0.000 0.290 304 I C -0.769 175.427 176.117 0.131 0.000 0.999 304 I CA -0.805 60.562 61.300 0.111 0.000 1.124 304 I CB 1.575 39.635 38.000 0.099 0.000 1.289 304 I HN 0.599 nan 8.210 nan 0.000 0.441 305 I N 5.762 126.418 120.570 0.142 0.000 2.441 305 I HA 0.324 4.512 4.170 0.031 0.000 0.295 305 I C -0.007 176.195 176.117 0.141 0.000 0.994 305 I CA -0.528 60.842 61.300 0.117 0.000 1.144 305 I CB 1.954 39.999 38.000 0.075 0.000 1.314 305 I HN 0.597 nan 8.210 nan 0.000 0.445 306 Q N 5.140 124.999 119.800 0.099 0.000 2.237 306 Q HA 0.657 5.015 4.340 0.031 0.000 0.219 306 Q C -1.460 174.527 176.000 -0.022 0.000 0.999 306 Q CA -0.591 55.208 55.803 -0.007 0.000 0.959 306 Q CB 1.644 30.375 28.738 -0.013 0.000 1.173 306 Q HN 0.540 nan 8.270 nan 0.000 0.527 307 L N 1.688 122.868 121.223 -0.072 0.000 2.401 307 L HA 0.377 4.735 4.340 0.031 0.000 0.266 307 L C -0.992 175.843 176.870 -0.059 0.000 0.991 307 L CA -0.848 53.968 54.840 -0.040 0.000 0.818 307 L CB 2.324 44.358 42.059 -0.041 0.000 1.321 307 L HN 0.764 nan 8.230 nan 0.000 0.413 308 E N 2.183 122.361 120.200 -0.037 0.000 2.331 308 E HA 0.540 4.909 4.350 0.031 0.000 0.272 308 E C -0.891 175.687 176.600 -0.036 0.000 1.036 308 E CA -0.639 55.738 56.400 -0.038 0.000 0.864 308 E CB 1.173 30.859 29.700 -0.023 0.000 1.035 308 E HN 0.484 nan 8.360 nan 0.000 0.408 309 E N 0.000 120.176 120.200 -0.040 0.000 2.725 309 E HA 0.000 4.368 4.350 0.031 0.000 0.291 309 E CA 0.000 56.380 56.400 -0.034 0.000 0.976 309 E CB 0.000 29.685 29.700 -0.024 0.000 0.812 309 E HN 0.000 nan 8.360 nan 0.000 0.440