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 1el7_1_A DATA FIRST_RESID 1 DATA SEQUENCE STHFDVIVVG AGSMGMAAGY QLAKQGVKTL LVDAFDPPHT NGSHHGDTRI DATA SEQUENCE IRHAYGEGRE YVPLALRSQE LWYELEKETH HKIFTKTGVL VFGPKGESAF DATA SEQUENCE VAETMEAAKE HSLTVDLLEG DEINKRWPGI TVPENYNAIF EPNSGVLFSE DATA SEQUENCE NCIRAYRELA EARGAKVLTH TRVEDFDISP DSVKIETANG SYTADKLIVS DATA SEQUENCE MGAWNSKLLS KLNLDIPLQP YRQVVGFFES DESKYSNDID FPGFMVEVPN DATA SEQUENCE GIYYGFPSFG GCGLKLGYHT FGQKIDPDTI NREFGVYPED ESNLRAFLEE DATA SEQUENCE YMPGANGELK RGAVCMYTKT LDEHFIIDLH PEHSNVVIAA GFSGHGFKFS DATA SEQUENCE SGVGEVLSQL ALTGKTEHDI SIFSINRPAL KESLQ VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.601 174.600 0.002 0.000 1.055 1 S CA 0.000 58.195 58.200 -0.008 0.000 1.107 1 S CB 0.000 63.195 63.200 -0.008 0.000 0.593 2 T N 2.248 116.822 114.554 0.033 0.000 2.833 2 T HA 0.447 4.800 4.350 0.005 0.000 0.297 2 T C -0.828 173.883 174.700 0.018 0.000 1.015 2 T CA -0.356 61.729 62.100 -0.026 0.000 0.963 2 T CB 1.089 69.915 68.868 -0.071 0.000 0.955 2 T HN 0.370 nan 8.240 nan 0.000 0.449 3 H N 2.461 121.442 119.070 -0.148 0.000 2.505 3 H HA 0.663 5.222 4.556 0.005 0.000 0.351 3 H C -1.158 174.011 175.328 -0.265 0.000 1.151 3 H CA -0.335 55.680 56.048 -0.055 0.000 1.339 3 H CB 0.461 30.197 29.762 -0.044 0.000 1.483 3 H HN 0.462 nan 8.280 nan 0.000 0.558 4 F N 1.303 120.921 119.950 -0.552 0.000 2.611 4 F HA 0.183 4.713 4.527 0.005 0.000 0.324 4 F C 0.986 176.512 175.800 -0.456 0.000 1.061 4 F CA -0.732 57.069 58.000 -0.331 0.000 0.954 4 F CB 1.787 40.679 39.000 -0.179 0.000 1.301 4 F HN 0.570 nan 8.300 nan 0.000 0.482 5 D N 0.104 120.515 120.400 0.017 0.000 2.120 5 D HA 0.054 4.697 4.640 0.005 0.000 0.202 5 D C -0.067 176.236 176.300 0.005 0.000 0.972 5 D CA 1.571 55.579 54.000 0.012 0.000 0.837 5 D CB 0.303 41.130 40.800 0.045 0.000 0.989 5 D HN 0.010 nan 8.370 nan 0.000 0.469 6 V N 0.867 120.797 119.914 0.026 0.000 2.841 6 V HA 0.398 4.521 4.120 0.005 0.000 0.310 6 V C -0.378 175.682 176.094 -0.057 0.000 1.090 6 V CA -0.760 61.534 62.300 -0.011 0.000 0.930 6 V CB 2.935 34.745 31.823 -0.020 0.000 1.014 6 V HN -0.105 nan 8.190 nan 0.000 0.425 7 I N 3.407 123.935 120.570 -0.070 0.000 2.406 7 I HA 0.517 4.689 4.170 0.005 0.000 0.290 7 I C -0.840 175.225 176.117 -0.087 0.000 0.999 7 I CA -0.857 60.363 61.300 -0.133 0.000 1.124 7 I CB 2.190 40.136 38.000 -0.090 0.000 1.289 7 I HN 0.287 nan 8.210 nan 0.000 0.441 8 V N 7.285 127.128 119.914 -0.119 0.000 2.370 8 V HA 0.309 4.432 4.120 0.005 0.000 0.283 8 V C -0.056 176.001 176.094 -0.060 0.000 1.023 8 V CA -0.674 61.583 62.300 -0.073 0.000 0.857 8 V CB 1.787 33.560 31.823 -0.084 0.000 0.985 8 V HN 0.365 nan 8.190 nan 0.000 0.443 9 V N 4.271 124.188 119.914 0.006 0.000 2.333 9 V HA 0.804 4.927 4.120 0.005 0.000 0.274 9 V C 0.655 176.772 176.094 0.039 0.000 1.028 9 V CA 0.335 62.656 62.300 0.035 0.000 0.851 9 V CB 0.784 32.713 31.823 0.176 0.000 1.000 9 V HN 1.241 nan 8.190 nan 0.000 0.456 10 G N 4.437 113.237 108.800 0.000 0.000 2.826 10 G HA2 0.183 4.145 3.960 0.005 0.000 0.623 10 G HA3 0.183 4.145 3.960 0.005 0.000 0.623 10 G C -0.091 174.826 174.900 0.028 0.000 1.127 10 G CA -0.311 44.810 45.100 0.035 0.000 1.165 10 G HN 1.419 nan 8.290 nan 0.000 0.504 11 A N 1.499 124.331 122.820 0.020 0.000 3.258 11 A HA 0.764 5.087 4.320 0.005 0.000 0.275 11 A C 1.408 179.010 177.584 0.031 0.000 1.452 11 A CA 1.147 53.186 52.037 0.004 0.000 1.120 11 A CB -0.228 18.757 19.000 -0.025 0.000 1.107 11 A HN 1.883 nan 8.150 nan 0.000 0.651 12 G N -0.349 108.486 108.800 0.059 0.000 3.022 12 G HA2 0.342 4.305 3.960 0.005 0.000 0.157 12 G HA3 0.342 4.305 3.960 0.005 0.000 0.157 12 G C 1.229 176.108 174.900 -0.035 0.000 1.468 12 G CA 0.636 45.762 45.100 0.043 0.000 1.058 12 G HN 0.319 nan 8.290 nan 0.000 0.581 13 S N 0.083 115.797 115.700 0.023 0.000 2.359 13 S HA -0.173 4.300 4.470 0.005 0.000 0.222 13 S C 2.471 176.971 174.600 -0.167 0.000 1.038 13 S CA 1.872 60.066 58.200 -0.010 0.000 1.051 13 S CB -0.291 62.922 63.200 0.022 0.000 0.944 13 S HN 0.333 nan 8.310 nan 0.000 0.433 14 M N 0.893 120.356 119.600 -0.227 0.000 2.160 14 M HA 0.127 4.609 4.480 0.005 0.000 0.264 14 M C 2.596 178.798 176.300 -0.163 0.000 1.073 14 M CA 1.410 56.549 55.300 -0.268 0.000 1.142 14 M CB -2.221 30.181 32.600 -0.330 0.000 1.358 14 M HN 0.428 nan 8.290 nan 0.000 0.422 15 G N 0.139 108.883 108.800 -0.094 0.000 2.418 15 G HA2 -0.242 3.721 3.960 0.005 0.000 0.217 15 G HA3 -0.242 3.721 3.960 0.005 0.000 0.217 15 G C 1.595 176.442 174.900 -0.088 0.000 1.158 15 G CA 1.009 46.066 45.100 -0.072 0.000 0.771 15 G HN 0.325 nan 8.290 nan 0.000 0.545 16 M N 1.261 120.818 119.600 -0.073 0.000 2.229 16 M HA 0.274 4.757 4.480 0.005 0.000 0.264 16 M C 2.654 178.856 176.300 -0.163 0.000 1.063 16 M CA 1.261 56.527 55.300 -0.056 0.000 1.114 16 M CB -0.353 32.255 32.600 0.014 0.000 1.387 16 M HN 0.237 nan 8.290 nan 0.000 0.420 17 A N -0.430 122.227 122.820 -0.272 0.000 1.902 17 A HA 0.025 4.348 4.320 0.005 0.000 0.217 17 A C 2.343 179.694 177.584 -0.389 0.000 1.181 17 A CA 1.936 53.589 52.037 -0.640 0.000 0.623 17 A CB -1.361 17.355 19.000 -0.473 0.000 0.818 17 A HN 0.565 nan 8.150 nan 0.000 0.443 18 A N -0.422 122.257 122.820 -0.236 0.000 1.902 18 A HA 0.108 4.431 4.320 0.005 0.000 0.217 18 A C 2.439 179.943 177.584 -0.133 0.000 1.181 18 A CA 1.979 53.917 52.037 -0.164 0.000 0.623 18 A CB -1.467 17.459 19.000 -0.124 0.000 0.818 18 A HN 0.761 nan 8.150 nan 0.000 0.443 19 G N -1.438 107.294 108.800 -0.114 0.000 2.440 19 G HA2 -0.320 3.643 3.960 0.005 0.000 0.218 19 G HA3 -0.320 3.643 3.960 0.005 0.000 0.218 19 G C 1.565 176.430 174.900 -0.058 0.000 1.154 19 G CA 1.369 46.422 45.100 -0.078 0.000 0.767 19 G HN 0.676 nan 8.290 nan 0.000 0.552 20 Y N 0.947 121.118 120.300 -0.215 0.000 2.145 20 Y HA -0.160 4.393 4.550 0.005 0.000 0.286 20 Y C 3.042 178.845 175.900 -0.161 0.000 1.145 20 Y CA 2.233 60.219 58.100 -0.189 0.000 1.148 20 Y CB -0.105 38.141 38.460 -0.358 0.000 0.981 20 Y HN 0.139 nan 8.280 nan 0.000 0.507 21 Q N 0.528 120.173 119.800 -0.259 0.000 2.096 21 Q HA -0.179 4.164 4.340 0.005 0.000 0.204 21 Q C 2.427 178.283 176.000 -0.241 0.000 0.982 21 Q CA 1.930 57.556 55.803 -0.294 0.000 0.850 21 Q CB -0.515 28.133 28.738 -0.150 0.000 0.901 21 Q HN 0.589 nan 8.270 nan 0.000 0.422 22 L N -0.098 121.024 121.223 -0.168 0.000 2.005 22 L HA -0.126 4.217 4.340 0.005 0.000 0.207 22 L C 2.514 179.313 176.870 -0.118 0.000 1.072 22 L CA 1.075 55.845 54.840 -0.117 0.000 0.744 22 L CB -0.687 41.323 42.059 -0.081 0.000 0.895 22 L HN 0.109 nan 8.230 nan 0.000 0.433 23 A N 0.042 122.787 122.820 -0.125 0.000 1.940 23 A HA -0.276 4.047 4.320 0.005 0.000 0.219 23 A C 2.349 179.852 177.584 -0.135 0.000 1.176 23 A CA 2.021 54.000 52.037 -0.097 0.000 0.631 23 A CB -0.505 18.457 19.000 -0.064 0.000 0.814 23 A HN 0.329 nan 8.150 nan 0.000 0.446 24 K N -0.466 119.782 120.400 -0.253 0.000 2.209 24 K HA -0.137 4.186 4.320 0.005 0.000 0.204 24 K C 1.548 178.057 176.600 -0.153 0.000 1.048 24 K CA 1.459 57.590 56.287 -0.260 0.000 0.940 24 K CB -0.112 32.103 32.500 -0.476 0.000 0.729 24 K HN 0.638 nan 8.250 nan 0.000 0.451 25 Q N -1.037 118.686 119.800 -0.130 0.000 2.246 25 Q HA 0.127 4.470 4.340 0.005 0.000 0.202 25 Q C 0.436 176.405 176.000 -0.051 0.000 0.883 25 Q CA 0.346 56.101 55.803 -0.080 0.000 0.952 25 Q CB 1.024 29.718 28.738 -0.074 0.000 1.078 25 Q HN 0.535 nan 8.270 nan 0.000 0.493 26 G N 0.633 109.404 108.800 -0.048 0.000 2.148 26 G HA2 -0.258 3.705 3.960 0.005 0.000 0.254 26 G HA3 -0.258 3.705 3.960 0.005 0.000 0.254 26 G C 0.180 175.073 174.900 -0.012 0.000 0.981 26 G CA 0.050 45.136 45.100 -0.024 0.000 0.670 26 G HN 0.256 nan 8.290 nan 0.000 0.528 27 V N 1.157 121.060 119.914 -0.018 0.000 2.455 27 V HA 0.256 4.379 4.120 0.005 0.000 0.273 27 V C 1.125 177.234 176.094 0.025 0.000 1.045 27 V CA -0.082 62.218 62.300 -0.000 0.000 0.976 27 V CB 1.493 33.307 31.823 -0.015 0.000 0.993 27 V HN 0.400 nan 8.190 nan 0.000 0.475 28 K N 4.009 124.441 120.400 0.053 0.000 2.351 28 K HA 0.190 4.513 4.320 0.005 0.000 0.287 28 K C -0.204 176.519 176.600 0.205 0.000 1.068 28 K CA 0.121 56.478 56.287 0.117 0.000 0.998 28 K CB 0.086 32.633 32.500 0.078 0.000 0.968 28 K HN 0.818 nan 8.250 nan 0.000 0.464 29 T N 4.578 119.237 114.554 0.175 0.000 2.863 29 T HA 0.387 4.740 4.350 0.005 0.000 0.285 29 T C -1.259 173.339 174.700 -0.170 0.000 1.009 29 T CA -0.773 61.350 62.100 0.037 0.000 0.989 29 T CB 1.290 70.138 68.868 -0.034 0.000 1.004 29 T HN 0.468 nan 8.240 nan 0.000 0.455 30 L N 3.486 124.395 121.223 -0.523 0.000 2.349 30 L HA 0.695 5.038 4.340 0.005 0.000 0.278 30 L C -1.795 174.794 176.870 -0.468 0.000 0.996 30 L CA -0.625 53.704 54.840 -0.852 0.000 0.825 30 L CB 0.904 41.938 42.059 -1.709 0.000 1.243 30 L HN 0.539 nan 8.230 nan 0.000 0.412 31 L N 5.908 126.926 121.223 -0.342 0.000 2.313 31 L HA 0.685 5.028 4.340 0.005 0.000 0.283 31 L C -0.712 176.012 176.870 -0.243 0.000 1.013 31 L CA -0.495 54.208 54.840 -0.228 0.000 0.816 31 L CB 1.947 43.919 42.059 -0.144 0.000 1.236 31 L HN 0.345 nan 8.230 nan 0.000 0.419 32 V N 1.875 121.662 119.914 -0.213 0.000 2.448 32 V HA 0.486 4.609 4.120 0.005 0.000 0.295 32 V C -0.881 175.116 176.094 -0.162 0.000 1.025 32 V CA -0.528 61.643 62.300 -0.215 0.000 0.859 32 V CB 1.856 33.539 31.823 -0.233 0.000 0.988 32 V HN 0.705 nan 8.190 nan 0.000 0.431 33 D N 2.475 122.768 120.400 -0.179 0.000 2.738 33 D HA 0.689 5.332 4.640 0.005 0.000 0.237 33 D C 0.749 176.862 176.300 -0.313 0.000 1.123 33 D CA -0.094 53.798 54.000 -0.180 0.000 0.856 33 D CB 2.395 43.143 40.800 -0.088 0.000 1.552 33 D HN 0.550 nan 8.370 nan 0.000 0.480 34 A N 2.224 124.764 122.820 -0.466 0.000 2.067 34 A HA 0.088 4.410 4.320 0.005 0.000 0.219 34 A C 0.189 177.116 177.584 -1.096 0.000 1.158 34 A CA 1.158 52.699 52.037 -0.827 0.000 0.661 34 A CB -0.322 17.977 19.000 -1.169 0.000 0.801 34 A HN 0.464 nan 8.150 nan 0.000 0.452 35 F N -2.111 117.612 119.950 -0.379 0.000 3.145 35 F HA 0.513 5.043 4.527 0.005 0.000 0.324 35 F C -0.297 175.182 175.800 -0.535 0.000 1.467 35 F CA -1.166 56.559 58.000 -0.458 0.000 1.048 35 F CB 0.396 38.938 39.000 -0.763 0.000 1.698 35 F HN -0.129 nan 8.300 nan 0.000 0.427 36 D N 0.875 121.211 120.400 -0.107 0.000 2.408 36 D HA 0.375 5.018 4.640 0.005 0.000 0.261 36 D C -2.873 173.540 176.300 0.188 0.000 1.190 36 D CA -2.243 51.703 54.000 -0.089 0.000 0.910 36 D CB 0.900 41.634 40.800 -0.111 0.000 1.097 36 D HN -0.080 nan 8.370 nan 0.000 0.522 37 P HA 0.219 nan 4.420 nan 0.000 0.271 37 P C -2.492 174.840 177.300 0.054 0.000 1.216 37 P CA -1.039 62.180 63.100 0.198 0.000 0.771 37 P CB 0.245 32.010 31.700 0.107 0.000 0.864 38 P HA 0.178 nan 4.420 nan 0.000 0.278 38 P C -0.928 176.473 177.300 0.168 0.000 1.238 38 P CA 0.118 63.233 63.100 0.025 0.000 0.794 38 P CB 0.700 32.367 31.700 -0.055 0.000 0.955 39 H N -1.869 117.405 119.070 0.340 0.000 2.960 39 H HA 0.596 5.155 4.556 0.005 0.000 0.303 39 H C 0.283 175.486 175.328 -0.209 0.000 1.412 39 H CA -0.661 55.404 56.048 0.028 0.000 1.227 39 H CB 0.102 29.856 29.762 -0.013 0.000 1.912 39 H HN 0.275 nan 8.280 nan 0.000 0.583 40 T N -2.907 111.526 114.554 -0.201 0.000 3.215 40 T HA 0.254 4.607 4.350 0.005 0.000 0.271 40 T C -0.105 174.200 174.700 -0.658 0.000 1.012 40 T CA -0.163 61.445 62.100 -0.820 0.000 0.899 40 T CB -1.038 67.448 68.868 -0.637 0.000 1.089 40 T HN 0.637 nan 8.240 nan 0.000 0.552 41 N N 0.196 118.809 118.700 -0.145 0.000 2.254 41 N HA 0.338 5.081 4.740 0.005 0.000 0.190 41 N C 1.248 176.918 175.510 0.267 0.000 1.107 41 N CA -0.102 52.876 53.050 -0.120 0.000 0.869 41 N CB 0.626 38.648 38.487 -0.775 0.000 0.983 41 N HN 0.505 nan 8.380 nan 0.000 0.487 42 G N -0.525 108.423 108.800 0.246 0.000 3.134 42 G HA2 0.204 4.167 3.960 0.005 0.000 0.158 42 G HA3 0.204 4.167 3.960 0.005 0.000 0.158 42 G C 0.202 175.211 174.900 0.181 0.000 1.334 42 G CA -0.289 45.001 45.100 0.317 0.000 1.001 42 G HN 0.070 nan 8.290 nan 0.000 0.600 43 S N -0.087 115.673 115.700 0.100 0.000 2.650 43 S HA 0.158 4.631 4.470 0.005 0.000 0.240 43 S C 0.903 175.552 174.600 0.082 0.000 1.007 43 S CA -0.252 58.023 58.200 0.124 0.000 0.984 43 S CB -0.113 63.211 63.200 0.207 0.000 0.910 43 S HN 0.718 nan 8.310 nan 0.000 0.509 44 H N 0.439 119.574 119.070 0.108 0.000 2.755 44 H HA 0.267 4.826 4.556 0.005 0.000 0.273 44 H C 0.488 175.748 175.328 -0.113 0.000 1.055 44 H CA -0.399 55.625 56.048 -0.041 0.000 1.191 44 H CB -0.073 29.688 29.762 -0.002 0.000 1.536 44 H HN 0.485 nan 8.280 nan 0.000 0.529 45 H N -0.092 118.895 119.070 -0.137 0.000 2.523 45 H HA 0.430 4.989 4.556 0.005 0.000 0.317 45 H C 0.940 176.231 175.328 -0.061 0.000 1.511 45 H CA -0.068 55.929 56.048 -0.085 0.000 1.499 45 H CB 0.670 30.377 29.762 -0.091 0.000 1.742 45 H HN 0.213 nan 8.280 nan 0.000 0.750 46 G N -0.179 108.619 108.800 -0.003 0.000 2.144 46 G HA2 -0.265 3.698 3.960 0.005 0.000 0.218 46 G HA3 -0.265 3.698 3.960 0.005 0.000 0.218 46 G C 0.041 174.944 174.900 0.005 0.000 0.988 46 G CA 0.617 45.715 45.100 -0.004 0.000 0.659 46 G HN 0.736 nan 8.290 nan 0.000 0.522 47 D N -1.373 119.005 120.400 -0.036 0.000 3.587 47 D HA -0.208 4.435 4.640 0.005 0.000 0.199 47 D C 1.117 177.302 176.300 -0.193 0.000 1.393 47 D CA 3.380 57.347 54.000 -0.055 0.000 2.278 47 D CB -1.664 39.164 40.800 0.048 0.000 1.271 47 D HN 1.681 nan 8.370 nan 0.000 0.427 48 T N -1.186 113.144 114.554 -0.374 0.000 2.908 48 T HA 0.825 5.177 4.350 0.005 0.000 0.290 48 T C -0.359 174.013 174.700 -0.547 0.000 1.034 48 T CA -0.949 60.774 62.100 -0.628 0.000 1.010 48 T CB 3.094 71.394 68.868 -0.946 0.000 1.068 48 T HN 0.104 nan 8.240 nan 0.000 0.481 49 R N 1.380 121.713 120.500 -0.278 0.000 2.604 49 R HA 0.473 4.815 4.340 0.005 0.000 0.281 49 R C -0.798 175.616 176.300 0.191 0.000 1.020 49 R CA -0.715 55.402 56.100 0.028 0.000 0.899 49 R CB 2.108 32.290 30.300 -0.196 0.000 1.205 49 R HN 0.746 nan 8.270 nan 0.000 0.450 50 I N 3.355 124.031 120.570 0.177 0.000 2.575 50 I HA 0.292 4.464 4.170 0.005 0.000 0.285 50 I C 0.594 176.696 176.117 -0.026 0.000 1.085 50 I CA -0.291 60.993 61.300 -0.027 0.000 1.403 50 I CB 0.913 38.759 38.000 -0.257 0.000 1.409 50 I HN 0.438 nan 8.210 nan 0.000 0.557 51 I N 6.619 127.176 120.570 -0.022 0.000 2.436 51 I HA 0.462 4.635 4.170 0.005 0.000 0.289 51 I C -0.712 175.364 176.117 -0.068 0.000 1.010 51 I CA -0.457 60.822 61.300 -0.035 0.000 1.098 51 I CB 0.873 38.863 38.000 -0.017 0.000 1.266 51 I HN 0.599 nan 8.210 nan 0.000 0.434 52 R N 4.861 125.343 120.500 -0.029 0.000 2.854 52 R HA 0.512 4.855 4.340 0.005 0.000 0.271 52 R C -0.351 175.995 176.300 0.077 0.000 0.996 52 R CA -0.559 55.515 56.100 -0.044 0.000 0.961 52 R CB 1.873 32.233 30.300 0.101 0.000 1.182 52 R HN 0.742 nan 8.270 nan 0.000 0.479 53 H N 0.041 119.154 119.070 0.071 0.000 2.367 53 H HA 0.273 4.831 4.556 0.004 0.000 0.304 53 H C 0.156 175.548 175.328 0.108 0.000 1.023 53 H CA -0.032 56.049 56.048 0.055 0.000 1.342 53 H CB 0.434 30.211 29.762 0.025 0.000 1.486 53 H HN 0.542 nan 8.280 nan 0.000 0.596 54 A N 1.409 124.343 122.820 0.190 0.000 2.484 54 A HA 0.076 4.399 4.320 0.005 0.000 0.268 54 A C -1.221 176.461 177.584 0.164 0.000 1.114 54 A CA 0.359 52.475 52.037 0.132 0.000 0.780 54 A CB -0.910 18.120 19.000 0.049 0.000 1.061 54 A HN 0.482 nan 8.150 nan 0.000 0.505 55 Y N 2.517 122.822 120.300 0.010 0.000 2.417 55 Y HA 0.410 4.962 4.550 0.004 0.000 0.336 55 Y C 1.468 177.325 175.900 -0.072 0.000 0.961 55 Y CA -0.021 58.082 58.100 0.005 0.000 1.215 55 Y CB 1.472 40.009 38.460 0.128 0.000 1.120 55 Y HN 0.773 nan 8.280 nan 0.000 0.499 56 G N 2.848 111.347 108.800 -0.501 0.000 2.448 56 G HA2 -0.238 3.725 3.960 0.005 0.000 0.219 56 G HA3 -0.238 3.725 3.960 0.005 0.000 0.219 56 G C 1.062 175.852 174.900 -0.183 0.000 1.127 56 G CA 0.711 45.450 45.100 -0.601 0.000 0.766 56 G HN 0.629 nan 8.290 nan 0.000 0.552 57 E N -0.394 119.641 120.200 -0.274 0.000 2.347 57 E HA 0.340 4.693 4.350 0.005 0.000 0.196 57 E C 1.054 177.777 176.600 0.204 0.000 1.008 57 E CA 0.779 57.120 56.400 -0.098 0.000 0.852 57 E CB 0.223 29.696 29.700 -0.378 0.000 0.783 57 E HN 0.418 nan 8.360 nan 0.000 0.505 58 G N 0.058 109.019 108.800 0.267 0.000 2.146 58 G HA2 -0.004 3.959 3.960 0.005 0.000 0.261 58 G HA3 -0.004 3.959 3.960 0.005 0.000 0.261 58 G C 0.030 175.169 174.900 0.398 0.000 1.745 58 G CA -0.440 44.867 45.100 0.346 0.000 0.905 58 G HN 0.094 nan 8.290 nan 0.000 0.746 59 R N 0.680 121.325 120.500 0.241 0.000 2.200 59 R HA -0.105 4.238 4.340 0.005 0.000 0.234 59 R C 1.288 177.719 176.300 0.219 0.000 1.127 59 R CA 1.996 58.244 56.100 0.247 0.000 0.989 59 R CB -0.159 30.286 30.300 0.242 0.000 0.869 59 R HN 0.472 nan 8.270 nan 0.000 0.459 60 E N 0.489 120.769 120.200 0.133 0.000 2.401 60 E HA -0.146 4.207 4.350 0.005 0.000 0.199 60 E C 0.838 177.386 176.600 -0.088 0.000 1.023 60 E CA 1.006 57.389 56.400 -0.030 0.000 0.859 60 E CB -0.419 29.142 29.700 -0.232 0.000 0.780 60 E HN 0.566 nan 8.360 nan 0.000 0.523 61 Y N -0.447 119.843 120.300 -0.016 0.000 2.523 61 Y HA -0.005 4.547 4.550 0.004 0.000 0.279 61 Y C 1.972 177.869 175.900 -0.005 0.000 1.139 61 Y CA -0.009 58.068 58.100 -0.039 0.000 1.296 61 Y CB 0.187 38.587 38.460 -0.102 0.000 1.045 61 Y HN -0.087 nan 8.280 nan 0.000 0.538 62 V N 1.257 121.201 119.914 0.050 0.000 2.252 62 V HA -0.292 3.831 4.120 0.005 0.000 0.249 62 V C -0.357 175.686 176.094 -0.085 0.000 1.056 62 V CA 2.210 64.426 62.300 -0.140 0.000 1.022 62 V CB -1.725 29.656 31.823 -0.736 0.000 0.641 62 V HN 0.293 nan 8.190 nan 0.000 0.445 63 P HA -0.169 nan 4.420 nan 0.000 0.215 63 P C 1.924 179.281 177.300 0.094 0.000 1.157 63 P CA 1.293 64.405 63.100 0.020 0.000 0.874 63 P CB -0.103 31.626 31.700 0.048 0.000 0.790 64 L N -0.722 120.604 121.223 0.173 0.000 2.141 64 L HA -0.054 4.289 4.340 0.005 0.000 0.209 64 L C 2.198 179.254 176.870 0.310 0.000 1.094 64 L CA 1.783 56.783 54.840 0.266 0.000 0.763 64 L CB -1.503 40.720 42.059 0.274 0.000 0.908 64 L HN -0.132 nan 8.230 nan 0.000 0.437 65 A N -0.686 122.327 122.820 0.321 0.000 1.898 65 A HA -0.149 4.173 4.320 0.005 0.000 0.216 65 A C 2.236 179.796 177.584 -0.040 0.000 1.181 65 A CA 1.844 53.950 52.037 0.115 0.000 0.620 65 A CB -0.778 18.272 19.000 0.083 0.000 0.819 65 A HN 0.458 nan 8.150 nan 0.000 0.442 66 L N -1.168 120.001 121.223 -0.090 0.000 2.056 66 L HA -0.160 4.182 4.340 0.005 0.000 0.207 66 L C 2.760 179.566 176.870 -0.106 0.000 1.078 66 L CA 1.617 56.338 54.840 -0.199 0.000 0.749 66 L CB -0.437 41.534 42.059 -0.146 0.000 0.901 66 L HN 0.369 nan 8.230 nan 0.000 0.433 67 R N 0.328 120.812 120.500 -0.026 0.000 2.075 67 R HA -0.097 4.246 4.340 0.005 0.000 0.232 67 R C 2.289 178.540 176.300 -0.081 0.000 1.126 67 R CA 1.914 58.009 56.100 -0.008 0.000 0.963 67 R CB -0.686 29.670 30.300 0.094 0.000 0.858 67 R HN 0.155 nan 8.270 nan 0.000 0.435 68 S N 0.432 116.070 115.700 -0.103 0.000 2.368 68 S HA -0.171 4.302 4.470 0.005 0.000 0.225 68 S C 1.701 176.095 174.600 -0.344 0.000 1.030 68 S CA 1.317 59.340 58.200 -0.297 0.000 0.999 68 S CB -0.362 62.730 63.200 -0.179 0.000 0.844 68 S HN 0.387 nan 8.310 nan 0.000 0.459 69 Q N 1.723 121.449 119.800 -0.124 0.000 2.096 69 Q HA -0.137 4.206 4.340 0.005 0.000 0.204 69 Q C 1.973 177.908 176.000 -0.108 0.000 0.982 69 Q CA 1.889 57.631 55.803 -0.102 0.000 0.850 69 Q CB -0.395 28.254 28.738 -0.149 0.000 0.901 69 Q HN 0.655 nan 8.270 nan 0.000 0.422 70 E N -0.596 119.583 120.200 -0.034 0.000 2.077 70 E HA -0.180 4.173 4.350 0.005 0.000 0.193 70 E C 1.889 178.505 176.600 0.027 0.000 0.989 70 E CA 1.197 57.642 56.400 0.074 0.000 0.800 70 E CB -0.144 29.575 29.700 0.030 0.000 0.746 70 E HN 0.470 nan 8.360 nan 0.000 0.452 71 L N -0.662 120.483 121.223 -0.129 0.000 2.141 71 L HA -0.134 4.208 4.340 0.005 0.000 0.209 71 L C 2.213 178.982 176.870 -0.169 0.000 1.094 71 L CA 0.966 55.697 54.840 -0.182 0.000 0.763 71 L CB -0.412 41.439 42.059 -0.346 0.000 0.908 71 L HN 0.318 nan 8.230 nan 0.000 0.437 72 W N -1.369 119.849 121.300 -0.137 0.000 2.381 72 W HA -0.198 4.464 4.660 0.004 0.000 0.301 72 W C 2.429 178.848 176.519 -0.167 0.000 1.205 72 W CA 0.046 57.255 57.345 -0.227 0.000 1.285 72 W CB -0.336 28.885 29.460 -0.397 0.000 1.133 72 W HN 0.026 nan 8.180 nan 0.000 0.521 73 Y N 0.841 121.206 120.300 0.110 0.000 2.274 73 Y HA -0.205 4.348 4.550 0.005 0.000 0.290 73 Y C 2.214 178.162 175.900 0.081 0.000 1.145 73 Y CA 1.344 59.494 58.100 0.083 0.000 1.203 73 Y CB -0.909 37.576 38.460 0.042 0.000 0.984 73 Y HN 0.099 nan 8.280 nan 0.000 0.533 74 E N -0.672 119.654 120.200 0.210 0.000 2.072 74 E HA -0.192 4.161 4.350 0.005 0.000 0.191 74 E C 2.079 178.754 176.600 0.126 0.000 0.985 74 E CA 1.021 57.510 56.400 0.148 0.000 0.801 74 E CB -0.376 29.395 29.700 0.118 0.000 0.750 74 E HN 0.265 nan 8.360 nan 0.000 0.452 75 L N 1.771 123.047 121.223 0.089 0.000 2.046 75 L HA -0.208 4.135 4.340 0.005 0.000 0.208 75 L C 2.224 179.132 176.870 0.062 0.000 1.077 75 L CA 1.900 56.749 54.840 0.015 0.000 0.747 75 L CB -0.427 41.579 42.059 -0.088 0.000 0.896 75 L HN -0.002 nan 8.230 nan 0.000 0.432 76 E N -0.017 120.260 120.200 0.128 0.000 2.097 76 E HA -0.272 4.081 4.350 0.005 0.000 0.196 76 E C 2.099 178.771 176.600 0.120 0.000 1.000 76 E CA 1.843 58.328 56.400 0.142 0.000 0.804 76 E CB -0.114 29.724 29.700 0.230 0.000 0.740 76 E HN 0.507 nan 8.360 nan 0.000 0.454 77 K N -0.246 120.232 120.400 0.130 0.000 2.365 77 K HA -0.054 4.269 4.320 0.005 0.000 0.199 77 K C 1.771 178.428 176.600 0.095 0.000 1.045 77 K CA 1.144 57.496 56.287 0.108 0.000 0.962 77 K CB 0.086 32.651 32.500 0.108 0.000 0.759 77 K HN 0.234 nan 8.250 nan 0.000 0.469 78 E N -0.144 120.114 120.200 0.096 0.000 2.340 78 E HA -0.012 4.341 4.350 0.005 0.000 0.194 78 E C 0.523 177.181 176.600 0.098 0.000 0.996 78 E CA 0.384 56.847 56.400 0.104 0.000 0.869 78 E CB 0.667 30.445 29.700 0.130 0.000 0.835 78 E HN 0.004 nan 8.360 nan 0.000 0.493 79 T N -0.826 113.771 114.554 0.072 0.000 2.916 79 T HA 0.109 4.462 4.350 0.005 0.000 0.292 79 T C 0.583 175.289 174.700 0.009 0.000 1.064 79 T CA -0.812 61.322 62.100 0.056 0.000 1.011 79 T CB 1.169 70.052 68.868 0.025 0.000 1.152 79 T HN 0.176 nan 8.240 nan 0.000 0.510 80 H N 0.885 119.885 119.070 -0.117 0.000 2.548 80 H HA 0.162 4.721 4.556 0.005 0.000 0.268 80 H C 0.242 175.462 175.328 -0.181 0.000 0.975 80 H CA 0.070 56.024 56.048 -0.156 0.000 1.195 80 H CB -0.430 29.208 29.762 -0.207 0.000 1.397 80 H HN 0.467 nan 8.280 nan 0.000 0.572 81 H N 1.786 120.529 119.070 -0.545 0.000 2.707 81 H HA 0.153 4.712 4.556 0.005 0.000 0.359 81 H C 0.114 175.322 175.328 -0.201 0.000 1.113 81 H CA -0.158 55.656 56.048 -0.389 0.000 1.422 81 H CB 1.477 31.017 29.762 -0.370 0.000 1.443 81 H HN 0.105 nan 8.280 nan 0.000 0.591 82 K N 2.501 122.854 120.400 -0.078 0.000 2.339 82 K HA 0.063 4.386 4.320 0.005 0.000 0.286 82 K C 0.500 177.107 176.600 0.011 0.000 1.050 82 K CA -0.117 56.108 56.287 -0.104 0.000 0.956 82 K CB 0.187 32.479 32.500 -0.348 0.000 0.990 82 K HN 0.386 nan 8.250 nan 0.000 0.475 83 I N 3.466 124.108 120.570 0.120 0.000 3.194 83 I HA 0.209 4.381 4.170 0.005 0.000 0.271 83 I C 0.215 176.470 176.117 0.231 0.000 1.150 83 I CA 0.450 61.835 61.300 0.142 0.000 1.440 83 I CB -0.509 37.546 38.000 0.091 0.000 1.276 83 I HN 0.571 nan 8.210 nan 0.000 0.457 84 F N 0.714 120.706 119.950 0.069 0.000 2.581 84 F HA 0.523 5.052 4.527 0.004 0.000 0.311 84 F C -0.873 174.982 175.800 0.092 0.000 1.113 84 F CA -0.295 57.681 58.000 -0.041 0.000 0.935 84 F CB 1.898 40.797 39.000 -0.169 0.000 1.232 84 F HN -0.310 nan 8.300 nan 0.000 0.445 85 T N 5.222 119.318 114.554 -0.763 0.000 2.812 85 T HA 0.237 4.590 4.350 0.005 0.000 0.282 85 T C -0.598 173.514 174.700 -0.979 0.000 0.990 85 T CA -0.779 61.005 62.100 -0.526 0.000 0.960 85 T CB 1.450 70.293 68.868 -0.042 0.000 0.948 85 T HN 0.544 nan 8.240 nan 0.000 0.438 86 K N 2.986 123.024 120.400 -0.603 0.000 2.278 86 K HA 0.098 4.421 4.320 0.005 0.000 0.237 86 K C 1.510 178.095 176.600 -0.024 0.000 1.229 86 K CA -0.149 55.964 56.287 -0.290 0.000 1.155 86 K CB -0.249 32.330 32.500 0.133 0.000 1.590 86 K HN 0.772 nan 8.250 nan 0.000 0.290 87 T N -0.889 113.651 114.554 -0.023 0.000 3.023 87 T HA 0.102 4.455 4.350 0.005 0.000 0.266 87 T C 0.963 175.767 174.700 0.173 0.000 1.093 87 T CA 0.280 62.449 62.100 0.114 0.000 1.129 87 T CB -0.199 68.748 68.868 0.132 0.000 0.899 87 T HN 0.562 nan 8.240 nan 0.000 0.491 88 G N 0.003 108.859 108.800 0.093 0.000 2.758 88 G HA2 0.076 4.039 3.960 0.005 0.000 0.686 88 G HA3 0.076 4.039 3.960 0.005 0.000 0.686 88 G C -0.949 173.948 174.900 -0.005 0.000 1.389 88 G CA -0.609 44.490 45.100 -0.002 0.000 0.845 88 G HN 0.890 nan 8.290 nan 0.000 0.572 89 V N 1.397 121.199 119.914 -0.187 0.000 2.577 89 V HA 0.655 4.777 4.120 0.005 0.000 0.303 89 V C 0.006 176.096 176.094 -0.006 0.000 1.042 89 V CA -0.727 61.523 62.300 -0.082 0.000 0.872 89 V CB 1.590 33.333 31.823 -0.134 0.000 0.998 89 V HN 1.186 nan 8.190 nan 0.000 0.423 90 L N 6.297 127.562 121.223 0.070 0.000 2.289 90 L HA 0.768 5.111 4.340 0.005 0.000 0.285 90 L C -0.585 176.302 176.870 0.027 0.000 1.049 90 L CA 0.154 55.042 54.840 0.081 0.000 0.804 90 L CB 1.630 43.540 42.059 -0.248 0.000 1.195 90 L HN 0.454 nan 8.230 nan 0.000 0.428 91 V N 6.588 126.549 119.914 0.079 0.000 2.487 91 V HA 0.621 4.743 4.120 0.005 0.000 0.298 91 V C -0.566 175.636 176.094 0.179 0.000 1.028 91 V CA -0.391 61.951 62.300 0.070 0.000 0.860 91 V CB 1.214 33.060 31.823 0.039 0.000 0.991 91 V HN 0.716 nan 8.190 nan 0.000 0.427 92 F N 2.269 122.314 119.950 0.158 0.000 2.685 92 F HA 1.056 5.586 4.527 0.004 0.000 0.315 92 F C -0.065 175.805 175.800 0.117 0.000 1.126 92 F CA -1.128 56.958 58.000 0.144 0.000 0.950 92 F CB 1.669 40.776 39.000 0.178 0.000 1.360 92 F HN 0.795 nan 8.300 nan 0.000 0.469 93 G N -0.106 108.941 108.800 0.412 0.000 2.441 93 G HA2 0.537 4.500 3.960 0.005 0.000 0.294 93 G HA3 0.537 4.500 3.960 0.005 0.000 0.294 93 G C -3.672 170.884 174.900 -0.574 0.000 1.393 93 G CA -1.387 43.697 45.100 -0.027 0.000 0.796 93 G HN 0.482 nan 8.290 nan 0.000 0.494 94 P HA 0.214 nan 4.420 nan 0.000 0.267 94 P C -0.195 176.978 177.300 -0.213 0.000 1.205 94 P CA 0.048 62.762 63.100 -0.644 0.000 0.765 94 P CB 0.515 32.007 31.700 -0.348 0.000 0.828 95 K N 2.534 122.878 120.400 -0.093 0.000 2.511 95 K HA 0.156 4.479 4.320 0.005 0.000 0.280 95 K C 1.404 177.999 176.600 -0.010 0.000 1.008 95 K CA 1.247 57.524 56.287 -0.016 0.000 1.050 95 K CB -0.485 32.029 32.500 0.024 0.000 0.889 95 K HN 0.817 nan 8.250 nan 0.000 0.484 96 G N 3.009 111.808 108.800 -0.001 0.000 2.168 96 G HA2 -0.310 3.653 3.960 0.005 0.000 0.263 96 G HA3 -0.310 3.653 3.960 0.005 0.000 0.263 96 G C 0.252 175.155 174.900 0.004 0.000 0.977 96 G CA 0.611 45.715 45.100 0.006 0.000 0.659 96 G HN 0.766 nan 8.290 nan 0.000 0.533 97 E N -0.493 119.702 120.200 -0.008 0.000 2.812 97 E HA 0.361 4.714 4.350 0.005 0.000 0.211 97 E C -0.024 176.581 176.600 0.009 0.000 0.986 97 E CA 0.378 56.777 56.400 -0.001 0.000 1.119 97 E CB 1.007 30.702 29.700 -0.009 0.000 1.046 97 E HN 0.232 nan 8.360 nan 0.000 0.474 98 S N 0.003 115.714 115.700 0.019 0.000 2.789 98 S HA 0.481 4.954 4.470 0.005 0.000 0.286 98 S C 0.556 175.193 174.600 0.062 0.000 1.153 98 S CA -0.245 57.987 58.200 0.055 0.000 1.084 98 S CB 1.104 64.348 63.200 0.074 0.000 1.036 98 S HN 0.231 nan 8.310 nan 0.000 0.484 99 A N 4.520 127.383 122.820 0.072 0.000 1.933 99 A HA 0.054 4.377 4.320 0.005 0.000 0.218 99 A C 1.608 179.232 177.584 0.067 0.000 1.175 99 A CA 1.319 53.391 52.037 0.059 0.000 0.628 99 A CB -0.764 18.271 19.000 0.059 0.000 0.814 99 A HN 0.914 nan 8.150 nan 0.000 0.444 100 F N 0.804 120.733 119.950 -0.036 0.000 2.075 100 F HA -0.172 4.359 4.527 0.006 0.000 0.297 100 F C 2.266 178.037 175.800 -0.049 0.000 1.113 100 F CA 2.093 60.054 58.000 -0.064 0.000 1.218 100 F CB -0.537 38.414 39.000 -0.081 0.000 0.984 100 F HN 0.027 nan 8.300 nan 0.000 0.472 101 V N 0.725 120.595 119.914 -0.073 0.000 2.287 101 V HA -0.328 3.795 4.120 0.005 0.000 0.248 101 V C 2.777 178.787 176.094 -0.141 0.000 1.053 101 V CA 1.918 64.132 62.300 -0.144 0.000 1.027 101 V CB -1.665 30.172 31.823 0.022 0.000 0.646 101 V HN 0.520 nan 8.190 nan 0.000 0.447 102 A N -0.046 122.734 122.820 -0.067 0.000 1.883 102 A HA -0.291 4.032 4.320 0.005 0.000 0.217 102 A C 2.201 179.747 177.584 -0.064 0.000 1.186 102 A CA 2.249 54.260 52.037 -0.043 0.000 0.624 102 A CB -0.560 18.433 19.000 -0.011 0.000 0.822 102 A HN 0.567 nan 8.150 nan 0.000 0.444 103 E N -0.437 119.708 120.200 -0.093 0.000 2.150 103 E HA -0.088 4.265 4.350 0.005 0.000 0.193 103 E C 1.947 178.474 176.600 -0.121 0.000 0.985 103 E CA 1.742 58.096 56.400 -0.078 0.000 0.814 103 E CB -0.544 29.121 29.700 -0.059 0.000 0.752 103 E HN 0.525 nan 8.360 nan 0.000 0.466 104 T N 0.423 114.819 114.554 -0.263 0.000 2.746 104 T HA -0.138 4.215 4.350 0.005 0.000 0.267 104 T C 1.818 176.459 174.700 -0.097 0.000 1.039 104 T CA 1.684 63.631 62.100 -0.256 0.000 1.142 104 T CB -0.198 68.411 68.868 -0.431 0.000 0.866 104 T HN 0.211 nan 8.240 nan 0.000 0.444 105 M N 0.629 120.183 119.600 -0.077 0.000 2.117 105 M HA -0.066 4.417 4.480 0.005 0.000 0.262 105 M C 2.462 178.768 176.300 0.010 0.000 1.065 105 M CA 1.282 56.572 55.300 -0.016 0.000 1.114 105 M CB -0.280 32.317 32.600 -0.006 0.000 1.361 105 M HN 0.054 nan 8.290 nan 0.000 0.408 106 E N 0.515 120.719 120.200 0.007 0.000 2.072 106 E HA -0.098 4.255 4.350 0.005 0.000 0.191 106 E C 2.152 178.791 176.600 0.066 0.000 0.985 106 E CA 1.432 57.849 56.400 0.028 0.000 0.801 106 E CB -0.315 29.398 29.700 0.022 0.000 0.750 106 E HN 0.479 nan 8.360 nan 0.000 0.452 107 A N 1.420 124.290 122.820 0.083 0.000 1.902 107 A HA -0.122 4.200 4.320 0.005 0.000 0.217 107 A C 2.410 180.118 177.584 0.206 0.000 1.181 107 A CA 2.147 54.290 52.037 0.177 0.000 0.623 107 A CB -0.567 18.521 19.000 0.147 0.000 0.818 107 A HN 0.268 nan 8.150 nan 0.000 0.443 108 A N -0.081 122.809 122.820 0.117 0.000 1.902 108 A HA -0.151 4.172 4.320 0.005 0.000 0.217 108 A C 2.103 179.750 177.584 0.106 0.000 1.181 108 A CA 1.828 53.932 52.037 0.112 0.000 0.623 108 A CB -0.416 18.625 19.000 0.068 0.000 0.818 108 A HN 0.567 nan 8.150 nan 0.000 0.443 109 K N -0.468 119.977 120.400 0.074 0.000 2.026 109 K HA -0.164 4.159 4.320 0.005 0.000 0.208 109 K C 2.111 178.729 176.600 0.031 0.000 1.048 109 K CA 1.521 57.837 56.287 0.048 0.000 0.929 109 K CB -0.189 32.330 32.500 0.031 0.000 0.713 109 K HN 0.661 nan 8.250 nan 0.000 0.439 110 E N 0.468 120.683 120.200 0.025 0.000 2.160 110 E HA -0.199 4.154 4.350 0.005 0.000 0.195 110 E C 0.812 177.276 176.600 -0.227 0.000 0.991 110 E CA 1.293 57.637 56.400 -0.094 0.000 0.810 110 E CB 0.109 29.739 29.700 -0.116 0.000 0.742 110 E HN 0.441 nan 8.360 nan 0.000 0.466 111 H N -1.146 117.946 119.070 0.037 0.000 2.542 111 H HA 0.259 4.818 4.556 0.004 0.000 0.283 111 H C -0.029 175.321 175.328 0.038 0.000 1.059 111 H CA 0.539 56.609 56.048 0.038 0.000 1.162 111 H CB 0.948 30.741 29.762 0.051 0.000 1.539 111 H HN -0.011 nan 8.280 nan 0.000 0.543 112 S N 0.859 116.620 115.700 0.102 0.000 3.631 112 S HA -0.176 4.297 4.470 0.005 0.000 0.366 112 S C -0.015 174.643 174.600 0.098 0.000 0.993 112 S CA -0.196 58.052 58.200 0.079 0.000 1.167 112 S CB -1.733 61.499 63.200 0.055 0.000 0.909 112 S HN 0.383 nan 8.310 nan 0.000 0.478 113 L N 1.282 122.575 121.223 0.116 0.000 2.418 113 L HA 0.385 4.727 4.340 0.005 0.000 0.265 113 L C 1.089 178.012 176.870 0.088 0.000 1.143 113 L CA -0.580 54.328 54.840 0.113 0.000 0.809 113 L CB 0.829 42.965 42.059 0.129 0.000 1.124 113 L HN 0.212 nan 8.230 nan 0.000 0.456 114 T N 2.696 117.302 114.554 0.086 0.000 2.727 114 T HA 0.425 4.778 4.350 0.005 0.000 0.295 114 T C -0.109 174.624 174.700 0.054 0.000 0.915 114 T CA -0.353 61.791 62.100 0.073 0.000 1.066 114 T CB 0.413 69.328 68.868 0.078 0.000 0.891 114 T HN 0.439 nan 8.240 nan 0.000 0.516 115 V N 0.536 120.488 119.914 0.063 0.000 3.159 115 V HA 0.753 4.876 4.120 0.005 0.000 0.308 115 V C -1.490 174.677 176.094 0.121 0.000 1.190 115 V CA -1.256 61.083 62.300 0.063 0.000 1.037 115 V CB 2.706 34.561 31.823 0.053 0.000 1.060 115 V HN 0.488 nan 8.190 nan 0.000 0.437 116 D N 1.908 122.426 120.400 0.197 0.000 2.375 116 D HA 0.693 5.336 4.640 0.005 0.000 0.247 116 D C -0.754 175.676 176.300 0.218 0.000 1.061 116 D CA -0.024 54.112 54.000 0.226 0.000 0.834 116 D CB 2.266 43.265 40.800 0.332 0.000 1.247 116 D HN 0.634 nan 8.370 nan 0.000 0.489 117 L N 2.813 124.128 121.223 0.153 0.000 2.307 117 L HA 0.629 4.972 4.340 0.005 0.000 0.284 117 L C -0.122 176.824 176.870 0.128 0.000 1.023 117 L CA -0.750 54.173 54.840 0.138 0.000 0.810 117 L CB 0.910 43.026 42.059 0.096 0.000 1.231 117 L HN 0.218 nan 8.230 nan 0.000 0.423 118 L N 1.193 122.504 121.223 0.146 0.000 2.568 118 L HA 0.823 5.166 4.340 0.005 0.000 0.257 118 L C -1.399 175.543 176.870 0.119 0.000 1.024 118 L CA -0.844 54.065 54.840 0.114 0.000 0.854 118 L CB 2.415 44.538 42.059 0.107 0.000 1.460 118 L HN 0.690 nan 8.230 nan 0.000 0.409 119 E N -0.217 120.033 120.200 0.083 0.000 2.430 119 E HA 0.679 5.032 4.350 0.005 0.000 0.279 119 E C 0.112 176.742 176.600 0.050 0.000 1.003 119 E CA -0.608 55.841 56.400 0.082 0.000 0.801 119 E CB 1.841 31.587 29.700 0.076 0.000 1.313 119 E HN 1.166 nan 8.360 nan 0.000 0.459 120 G N 2.038 110.868 108.800 0.050 0.000 2.614 120 G HA2 -0.447 3.516 3.960 0.005 0.000 0.303 120 G HA3 -0.447 3.516 3.960 0.005 0.000 0.303 120 G C 0.601 175.489 174.900 -0.021 0.000 1.270 120 G CA 0.860 45.967 45.100 0.012 0.000 0.988 120 G HN 0.780 nan 8.290 nan 0.000 0.551 121 D N 0.876 121.258 120.400 -0.030 0.000 2.221 121 D HA -0.040 4.603 4.640 0.005 0.000 0.204 121 D C 2.431 178.705 176.300 -0.044 0.000 0.982 121 D CA 1.840 55.813 54.000 -0.044 0.000 0.857 121 D CB -0.297 40.477 40.800 -0.043 0.000 0.934 121 D HN 0.689 nan 8.370 nan 0.000 0.475 122 E N -0.418 119.762 120.200 -0.034 0.000 2.153 122 E HA -0.147 4.205 4.350 0.005 0.000 0.194 122 E C 2.287 178.850 176.600 -0.061 0.000 0.988 122 E CA 0.586 56.953 56.400 -0.055 0.000 0.811 122 E CB 0.042 29.721 29.700 -0.035 0.000 0.746 122 E HN 0.440 nan 8.360 nan 0.000 0.466 123 I N 1.495 122.075 120.570 0.016 0.000 2.163 123 I HA -0.273 3.900 4.170 0.005 0.000 0.240 123 I C 1.880 178.065 176.117 0.114 0.000 1.081 123 I CA 1.281 62.665 61.300 0.139 0.000 1.353 123 I CB -0.385 37.685 38.000 0.116 0.000 1.054 123 I HN 0.101 nan 8.210 nan 0.000 0.407 124 N N 0.663 119.373 118.700 0.016 0.000 2.223 124 N HA -0.182 4.561 4.740 0.005 0.000 0.185 124 N C 1.744 177.237 175.510 -0.028 0.000 1.016 124 N CA 0.943 53.993 53.050 0.000 0.000 0.863 124 N CB -0.025 38.433 38.487 -0.049 0.000 0.983 124 N HN 0.362 nan 8.380 nan 0.000 0.429 125 K N 0.890 121.245 120.400 -0.076 0.000 2.031 125 K HA -0.058 4.264 4.320 0.005 0.000 0.205 125 K C 2.165 178.645 176.600 -0.201 0.000 1.049 125 K CA 0.613 56.829 56.287 -0.117 0.000 0.939 125 K CB -0.056 32.373 32.500 -0.117 0.000 0.717 125 K HN 0.102 nan 8.250 nan 0.000 0.438 126 R N -0.029 120.268 120.500 -0.338 0.000 2.096 126 R HA -0.102 4.241 4.340 0.005 0.000 0.235 126 R C 0.041 175.900 176.300 -0.734 0.000 1.127 126 R CA 1.015 56.703 56.100 -0.687 0.000 0.968 126 R CB 0.252 29.829 30.300 -1.206 0.000 0.861 126 R HN 0.166 nan 8.270 nan 0.000 0.440 127 W N 1.735 122.959 121.300 -0.126 0.000 2.453 127 W HA 0.359 5.023 4.660 0.008 0.000 0.298 127 W C -2.553 173.937 176.519 -0.049 0.000 0.983 127 W CA -2.845 54.438 57.345 -0.104 0.000 1.600 127 W CB 0.794 30.145 29.460 -0.182 0.000 1.430 127 W HN -0.055 nan 8.180 nan 0.000 0.422 128 P HA 0.064 nan 4.420 nan 0.000 0.264 128 P C 1.020 178.292 177.300 -0.047 0.000 1.183 128 P CA 1.927 65.025 63.100 -0.004 0.000 0.763 128 P CB 0.753 32.422 31.700 -0.051 0.000 0.807 129 G N 2.302 111.060 108.800 -0.069 0.000 2.253 129 G HA2 -0.172 3.791 3.960 0.005 0.000 0.209 129 G HA3 -0.172 3.791 3.960 0.005 0.000 0.209 129 G C 0.017 175.008 174.900 0.152 0.000 0.997 129 G CA -0.473 44.525 45.100 -0.170 0.000 0.640 129 G HN 0.469 nan 8.290 nan 0.000 0.496 130 I N 2.496 123.176 120.570 0.184 0.000 2.359 130 I HA 0.535 4.707 4.170 0.005 0.000 0.294 130 I C 0.181 176.312 176.117 0.023 0.000 0.987 130 I CA -0.131 61.270 61.300 0.168 0.000 1.225 130 I CB 1.996 40.110 38.000 0.190 0.000 1.366 130 I HN 0.220 nan 8.210 nan 0.000 0.466 131 T N 3.698 118.221 114.554 -0.053 0.000 3.009 131 T HA 0.574 4.927 4.350 0.005 0.000 0.346 131 T C -0.505 174.050 174.700 -0.242 0.000 1.092 131 T CA -0.702 61.310 62.100 -0.145 0.000 1.080 131 T CB 0.594 69.364 68.868 -0.164 0.000 1.037 131 T HN 0.342 nan 8.240 nan 0.000 0.487 132 V N 0.573 120.308 119.914 -0.299 0.000 2.769 132 V HA 0.851 4.974 4.120 0.005 0.000 0.312 132 V C -2.789 173.036 176.094 -0.449 0.000 1.058 132 V CA -3.007 59.002 62.300 -0.485 0.000 0.952 132 V CB 1.034 32.434 31.823 -0.704 0.000 1.019 132 V HN 0.495 nan 8.190 nan 0.000 0.445 133 P HA 0.211 nan 4.420 nan 0.000 0.271 133 P C 0.565 177.777 177.300 -0.146 0.000 1.233 133 P CA -0.124 62.788 63.100 -0.313 0.000 0.789 133 P CB 0.456 31.998 31.700 -0.263 0.000 0.951 134 E N 0.573 120.740 120.200 -0.054 0.000 2.338 134 E HA -0.174 4.179 4.350 0.005 0.000 0.197 134 E C 0.911 177.553 176.600 0.069 0.000 1.007 134 E CA 1.046 57.444 56.400 -0.002 0.000 0.849 134 E CB -0.473 29.221 29.700 -0.009 0.000 0.774 134 E HN 0.593 nan 8.360 nan 0.000 0.506 135 N N -0.639 118.142 118.700 0.135 0.000 2.383 135 N HA -0.071 4.672 4.740 0.005 0.000 0.192 135 N C -0.278 175.392 175.510 0.266 0.000 1.141 135 N CA -0.063 53.091 53.050 0.174 0.000 0.851 135 N CB 0.119 38.701 38.487 0.159 0.000 0.976 135 N HN -0.071 nan 8.380 nan 0.000 0.465 136 Y N 1.552 121.856 120.300 0.007 0.000 2.320 136 Y HA 0.328 4.881 4.550 0.004 0.000 0.324 136 Y C 0.235 176.150 175.900 0.025 0.000 1.190 136 Y CA -1.500 56.609 58.100 0.016 0.000 1.215 136 Y CB 0.788 39.209 38.460 -0.065 0.000 1.221 136 Y HN 0.216 nan 8.280 nan 0.000 0.486 137 N N 0.960 119.756 118.700 0.160 0.000 2.469 137 N HA 0.857 5.600 4.740 0.005 0.000 0.286 137 N C -1.707 173.926 175.510 0.204 0.000 1.275 137 N CA -0.918 52.218 53.050 0.144 0.000 0.790 137 N CB 1.963 40.508 38.487 0.096 0.000 1.446 137 N HN 0.623 nan 8.380 nan 0.000 0.501 138 A N -0.481 122.462 122.820 0.205 0.000 2.606 138 A HA 0.713 5.036 4.320 0.005 0.000 0.293 138 A C -1.656 176.060 177.584 0.220 0.000 1.082 138 A CA -0.802 51.393 52.037 0.264 0.000 0.685 138 A CB 1.131 20.346 19.000 0.359 0.000 1.284 138 A HN 0.805 nan 8.150 nan 0.000 0.408 139 I N 0.803 121.498 120.570 0.208 0.000 2.478 139 I HA 0.690 4.863 4.170 0.005 0.000 0.287 139 I C -1.874 174.384 176.117 0.235 0.000 1.042 139 I CA -0.799 60.608 61.300 0.178 0.000 1.067 139 I CB 1.088 39.135 38.000 0.077 0.000 1.233 139 I HN 0.649 nan 8.210 nan 0.000 0.431 140 F N 7.569 127.601 119.950 0.137 0.000 2.436 140 F HA 0.484 5.012 4.527 0.003 0.000 0.340 140 F C -0.395 175.469 175.800 0.108 0.000 1.113 140 F CA -0.482 57.600 58.000 0.136 0.000 1.022 140 F CB 1.362 40.553 39.000 0.318 0.000 1.128 140 F HN 0.513 nan 8.300 nan 0.000 0.466 141 E N 8.560 128.309 120.200 -0.752 0.000 2.101 141 E HA 0.318 4.670 4.350 0.005 0.000 0.260 141 E C -2.034 173.993 176.600 -0.954 0.000 0.897 141 E CA -2.353 53.684 56.400 -0.604 0.000 0.744 141 E CB 1.237 30.744 29.700 -0.322 0.000 1.140 141 E HN 0.389 nan 8.360 nan 0.000 0.419 142 P HA -0.111 nan 4.420 nan 0.000 0.220 142 P C -0.026 177.231 177.300 -0.071 0.000 1.148 142 P CA 1.095 63.971 63.100 -0.374 0.000 0.803 142 P CB 0.212 31.931 31.700 0.032 0.000 0.782 143 N N -1.107 117.577 118.700 -0.028 0.000 2.270 143 N HA 0.088 4.831 4.740 0.005 0.000 0.198 143 N C 0.412 176.017 175.510 0.158 0.000 1.117 143 N CA -0.188 52.949 53.050 0.146 0.000 0.845 143 N CB 0.214 38.831 38.487 0.218 0.000 0.980 143 N HN 0.017 nan 8.380 nan 0.000 0.486 144 S N -0.739 114.905 115.700 -0.093 0.000 2.671 144 S HA 0.811 5.284 4.470 0.005 0.000 0.272 144 S C 0.735 175.403 174.600 0.114 0.000 1.174 144 S CA -0.296 57.776 58.200 -0.214 0.000 1.004 144 S CB 1.422 64.390 63.200 -0.387 0.000 1.077 144 S HN 0.395 nan 8.310 nan 0.000 0.553 145 G N -0.856 108.043 108.800 0.165 0.000 2.474 145 G HA2 0.442 4.405 3.960 0.005 0.000 0.234 145 G HA3 0.442 4.405 3.960 0.005 0.000 0.234 145 G C -1.975 172.960 174.900 0.059 0.000 1.204 145 G CA -0.400 44.753 45.100 0.088 0.000 0.939 145 G HN 0.674 nan 8.290 nan 0.000 0.491 146 V N 0.943 120.774 119.914 -0.138 0.000 2.540 146 V HA 0.624 4.747 4.120 0.005 0.000 0.302 146 V C -0.298 175.561 176.094 -0.391 0.000 1.035 146 V CA -0.486 61.718 62.300 -0.160 0.000 0.873 146 V CB 1.374 33.155 31.823 -0.069 0.000 0.992 146 V HN 0.591 nan 8.190 nan 0.000 0.428 147 L N 4.146 125.140 121.223 -0.380 0.000 2.322 147 L HA 0.570 4.913 4.340 0.005 0.000 0.279 147 L C -0.913 175.505 176.870 -0.754 0.000 1.036 147 L CA -0.394 54.143 54.840 -0.505 0.000 0.807 147 L CB 1.554 43.313 42.059 -0.499 0.000 1.226 147 L HN 0.497 nan 8.230 nan 0.000 0.433 148 F N 1.041 120.794 119.950 -0.329 0.000 2.384 148 F HA 0.114 4.644 4.527 0.005 0.000 0.359 148 F C 1.604 177.175 175.800 -0.382 0.000 1.143 148 F CA -0.420 57.374 58.000 -0.344 0.000 1.216 148 F CB 0.641 39.463 39.000 -0.297 0.000 1.512 148 F HN 0.597 nan 8.300 nan 0.000 0.573 149 S N 0.539 115.958 115.700 -0.468 0.000 2.365 149 S HA -0.278 4.195 4.470 0.005 0.000 0.225 149 S C 1.675 176.064 174.600 -0.352 0.000 1.039 149 S CA 1.732 59.485 58.200 -0.745 0.000 1.033 149 S CB -0.358 61.976 63.200 -1.444 0.000 0.887 149 S HN 0.666 nan 8.310 nan 0.000 0.447 150 E N 1.555 121.620 120.200 -0.224 0.000 2.106 150 E HA -0.084 4.269 4.350 0.005 0.000 0.192 150 E C 2.018 178.514 176.600 -0.173 0.000 0.984 150 E CA 1.048 57.366 56.400 -0.137 0.000 0.806 150 E CB -0.255 29.401 29.700 -0.073 0.000 0.750 150 E HN 0.485 nan 8.360 nan 0.000 0.458 151 N N 0.460 119.053 118.700 -0.177 0.000 2.166 151 N HA -0.129 4.614 4.740 0.005 0.000 0.186 151 N C 1.746 177.117 175.510 -0.233 0.000 1.019 151 N CA 0.904 53.802 53.050 -0.253 0.000 0.856 151 N CB -0.569 37.829 38.487 -0.149 0.000 0.993 151 N HN 0.197 nan 8.380 nan 0.000 0.426 152 C N 0.618 119.828 119.300 -0.150 0.000 2.432 152 C HA 0.010 4.473 4.460 0.005 0.000 0.277 152 C C 2.707 177.641 174.990 -0.092 0.000 1.249 152 C CA 0.161 59.103 59.018 -0.127 0.000 1.725 152 C CB -1.039 26.713 27.740 0.020 0.000 2.028 152 C HN 0.409 nan 8.230 nan 0.000 0.477 153 I N 0.213 120.781 120.570 -0.003 0.000 2.315 153 I HA -0.181 3.992 4.170 0.005 0.000 0.248 153 I C 2.849 178.945 176.117 -0.035 0.000 1.117 153 I CA 1.326 62.637 61.300 0.018 0.000 1.404 153 I CB -0.540 37.383 38.000 -0.128 0.000 1.071 153 I HN 0.321 nan 8.210 nan 0.000 0.419 154 R N 1.099 121.515 120.500 -0.140 0.000 2.081 154 R HA -0.172 4.171 4.340 0.005 0.000 0.235 154 R C 2.381 178.614 176.300 -0.111 0.000 1.131 154 R CA 1.581 57.577 56.100 -0.173 0.000 0.960 154 R CB -0.217 29.859 30.300 -0.374 0.000 0.856 154 R HN 0.349 nan 8.270 nan 0.000 0.436 155 A N 0.101 122.829 122.820 -0.153 0.000 1.877 155 A HA -0.182 4.140 4.320 0.005 0.000 0.216 155 A C 1.917 179.533 177.584 0.054 0.000 1.186 155 A CA 1.201 53.231 52.037 -0.012 0.000 0.620 155 A CB -0.869 18.076 19.000 -0.091 0.000 0.822 155 A HN 0.426 nan 8.150 nan 0.000 0.443 156 Y N -0.079 120.189 120.300 -0.053 0.000 2.207 156 Y HA -0.196 4.357 4.550 0.005 0.000 0.287 156 Y C 2.565 178.492 175.900 0.045 0.000 1.156 156 Y CA 1.444 59.498 58.100 -0.075 0.000 1.182 156 Y CB -0.612 37.790 38.460 -0.097 0.000 0.979 156 Y HN 0.404 nan 8.280 nan 0.000 0.521 157 R N 0.570 121.181 120.500 0.185 0.000 2.066 157 R HA -0.165 4.178 4.340 0.005 0.000 0.232 157 R C 1.999 178.375 176.300 0.128 0.000 1.131 157 R CA 1.869 58.041 56.100 0.120 0.000 0.955 157 R CB -0.208 30.129 30.300 0.062 0.000 0.851 157 R HN 0.369 nan 8.270 nan 0.000 0.432 158 E N 0.412 120.693 120.200 0.135 0.000 2.085 158 E HA -0.200 4.153 4.350 0.005 0.000 0.194 158 E C 2.075 178.774 176.600 0.165 0.000 0.994 158 E CA 1.479 57.968 56.400 0.148 0.000 0.801 158 E CB -0.079 29.734 29.700 0.189 0.000 0.743 158 E HN 0.371 nan 8.360 nan 0.000 0.453 159 L N 0.318 121.669 121.223 0.213 0.000 2.109 159 L HA -0.113 4.230 4.340 0.005 0.000 0.207 159 L C 2.526 179.538 176.870 0.237 0.000 1.086 159 L CA 0.839 55.834 54.840 0.258 0.000 0.760 159 L CB -0.362 41.930 42.059 0.388 0.000 0.910 159 L HN 0.137 nan 8.230 nan 0.000 0.437 160 A N -0.036 122.930 122.820 0.243 0.000 1.873 160 A HA -0.191 4.132 4.320 0.005 0.000 0.215 160 A C 2.184 179.819 177.584 0.086 0.000 1.186 160 A CA 1.447 53.571 52.037 0.146 0.000 0.616 160 A CB -0.393 18.683 19.000 0.126 0.000 0.823 160 A HN 0.411 nan 8.150 nan 0.000 0.442 161 E N -0.192 120.060 120.200 0.087 0.000 2.110 161 E HA -0.121 4.232 4.350 0.005 0.000 0.193 161 E C 2.254 178.893 176.600 0.065 0.000 0.988 161 E CA 0.862 57.301 56.400 0.065 0.000 0.804 161 E CB -0.294 29.442 29.700 0.061 0.000 0.745 161 E HN 0.610 nan 8.360 nan 0.000 0.458 162 A N 1.456 124.324 122.820 0.080 0.000 2.024 162 A HA -0.168 4.155 4.320 0.005 0.000 0.220 162 A C 1.908 179.526 177.584 0.056 0.000 1.164 162 A CA 1.113 53.192 52.037 0.070 0.000 0.643 162 A CB -0.298 18.754 19.000 0.085 0.000 0.806 162 A HN 0.083 nan 8.150 nan 0.000 0.451 163 R N -1.623 118.909 120.500 0.053 0.000 2.334 163 R HA 0.245 4.588 4.340 0.005 0.000 0.220 163 R C 1.189 177.505 176.300 0.027 0.000 0.917 163 R CA 0.541 56.659 56.100 0.030 0.000 1.073 163 R CB 0.073 30.377 30.300 0.008 0.000 1.056 163 R HN 0.657 nan 8.270 nan 0.000 0.506 164 G N 0.285 109.108 108.800 0.039 0.000 2.231 164 G HA2 -0.258 3.705 3.960 0.005 0.000 0.206 164 G HA3 -0.258 3.705 3.960 0.005 0.000 0.206 164 G C 0.292 175.230 174.900 0.063 0.000 0.996 164 G CA -0.208 44.920 45.100 0.047 0.000 0.645 164 G HN 0.462 nan 8.290 nan 0.000 0.498 165 A N 0.776 123.623 122.820 0.045 0.000 2.498 165 A HA 0.545 4.868 4.320 0.005 0.000 0.239 165 A C 0.448 178.047 177.584 0.026 0.000 1.068 165 A CA 0.571 52.627 52.037 0.031 0.000 0.766 165 A CB 0.361 19.363 19.000 0.004 0.000 1.003 165 A HN 0.206 nan 8.150 nan 0.000 0.497 166 K N 1.426 121.824 120.400 -0.004 0.000 2.182 166 K HA 0.552 4.875 4.320 0.005 0.000 0.262 166 K C -1.236 175.288 176.600 -0.127 0.000 0.957 166 K CA -0.538 55.732 56.287 -0.029 0.000 0.842 166 K CB 1.916 34.436 32.500 0.032 0.000 1.099 166 K HN 0.352 nan 8.250 nan 0.000 0.438 167 V N 3.864 123.721 119.914 -0.094 0.000 2.407 167 V HA 0.256 4.379 4.120 0.005 0.000 0.291 167 V C -0.731 175.287 176.094 -0.128 0.000 1.018 167 V CA -1.004 61.225 62.300 -0.119 0.000 0.842 167 V CB 1.543 33.326 31.823 -0.067 0.000 0.996 167 V HN 0.499 nan 8.190 nan 0.000 0.426 168 L N 6.698 127.808 121.223 -0.188 0.000 2.264 168 L HA 0.642 4.984 4.340 0.005 0.000 0.287 168 L C 0.637 177.406 176.870 -0.168 0.000 1.039 168 L CA 0.424 55.158 54.840 -0.177 0.000 0.829 168 L CB 1.267 43.161 42.059 -0.275 0.000 1.211 168 L HN 0.868 nan 8.230 nan 0.000 0.427 169 T N 0.273 114.742 114.554 -0.142 0.000 2.902 169 T HA 0.336 4.689 4.350 0.005 0.000 0.280 169 T C 0.421 174.999 174.700 -0.203 0.000 0.992 169 T CA -0.275 61.678 62.100 -0.244 0.000 1.015 169 T CB 0.525 69.201 68.868 -0.321 0.000 1.044 169 T HN 0.652 nan 8.240 nan 0.000 0.520 170 H N -1.393 117.594 119.070 -0.138 0.000 2.741 170 H HA -0.127 4.432 4.556 0.005 0.000 0.305 170 H C -0.425 174.776 175.328 -0.211 0.000 1.169 170 H CA 1.199 57.133 56.048 -0.190 0.000 1.144 170 H CB -2.466 27.239 29.762 -0.094 0.000 1.397 170 H HN 0.742 nan 8.280 nan 0.000 0.409 171 T N 0.827 115.270 114.554 -0.184 0.000 2.864 171 T HA 0.338 4.691 4.350 0.005 0.000 0.299 171 T C 0.531 175.090 174.700 -0.235 0.000 1.011 171 T CA -0.744 61.258 62.100 -0.163 0.000 0.975 171 T CB 1.914 70.712 68.868 -0.117 0.000 0.962 171 T HN 0.270 nan 8.240 nan 0.000 0.448 172 R N 3.053 123.407 120.500 -0.242 0.000 2.234 172 R HA 0.504 4.847 4.340 0.005 0.000 0.324 172 R C -0.491 175.688 176.300 -0.203 0.000 1.054 172 R CA -0.390 55.547 56.100 -0.273 0.000 0.912 172 R CB 0.441 30.571 30.300 -0.283 0.000 1.030 172 R HN 0.398 nan 8.270 nan 0.000 0.455 173 V N 5.243 125.030 119.914 -0.210 0.000 2.555 173 V HA 0.040 4.163 4.120 0.005 0.000 0.286 173 V C 0.676 176.612 176.094 -0.263 0.000 1.044 173 V CA 0.370 62.523 62.300 -0.245 0.000 1.026 173 V CB 1.423 33.079 31.823 -0.278 0.000 0.981 173 V HN 0.948 nan 8.190 nan 0.000 0.480 174 E N 2.050 122.087 120.200 -0.271 0.000 2.434 174 E HA 0.181 4.534 4.350 0.005 0.000 0.207 174 E C -0.210 176.243 176.600 -0.244 0.000 0.929 174 E CA 0.065 56.346 56.400 -0.199 0.000 1.001 174 E CB 0.758 30.385 29.700 -0.121 0.000 1.016 174 E HN 0.729 nan 8.360 nan 0.000 0.502 175 D N -1.207 118.941 120.400 -0.419 0.000 2.622 175 D HA 0.317 4.960 4.640 0.005 0.000 0.255 175 D C -1.730 174.216 176.300 -0.590 0.000 1.246 175 D CA -0.581 53.204 54.000 -0.357 0.000 0.795 175 D CB 1.278 42.007 40.800 -0.119 0.000 1.369 175 D HN -0.204 nan 8.370 nan 0.000 0.425 176 F N 0.392 120.345 119.950 0.005 0.000 2.577 176 F HA 0.441 4.971 4.527 0.005 0.000 0.318 176 F C -0.190 175.594 175.800 -0.027 0.000 1.065 176 F CA -0.833 57.161 58.000 -0.010 0.000 0.929 176 F CB 1.961 40.952 39.000 -0.014 0.000 1.237 176 F HN -0.043 nan 8.300 nan 0.000 0.468 177 D N 2.377 122.867 120.400 0.151 0.000 2.473 177 D HA 0.377 5.020 4.640 0.005 0.000 0.253 177 D C -1.331 174.967 176.300 -0.003 0.000 1.233 177 D CA -0.195 53.836 54.000 0.052 0.000 0.908 177 D CB 0.878 41.697 40.800 0.031 0.000 1.170 177 D HN 0.217 nan 8.370 nan 0.000 0.558 178 I N 2.209 122.715 120.570 -0.107 0.000 2.377 178 I HA 0.414 4.587 4.170 0.005 0.000 0.293 178 I C 0.444 176.441 176.117 -0.200 0.000 0.987 178 I CA -0.613 60.539 61.300 -0.247 0.000 1.185 178 I CB 1.132 38.740 38.000 -0.653 0.000 1.341 178 I HN 0.185 nan 8.210 nan 0.000 0.455 179 S N 7.197 122.833 115.700 -0.107 0.000 2.638 179 S HA 0.518 4.990 4.470 0.005 0.000 0.302 179 S C -1.716 172.889 174.600 0.008 0.000 1.096 179 S CA -1.047 57.137 58.200 -0.027 0.000 0.953 179 S CB 2.110 65.310 63.200 -0.001 0.000 1.107 179 S HN 0.467 nan 8.310 nan 0.000 0.503 180 P HA -0.108 nan 4.420 nan 0.000 0.221 180 P C 0.280 177.605 177.300 0.041 0.000 1.145 180 P CA 1.338 64.472 63.100 0.058 0.000 0.795 180 P CB -0.019 31.709 31.700 0.047 0.000 0.775 181 D N -1.382 119.038 120.400 0.032 0.000 2.513 181 D HA 0.079 4.721 4.640 0.005 0.000 0.222 181 D C 0.101 176.430 176.300 0.047 0.000 1.210 181 D CA -0.180 53.841 54.000 0.035 0.000 0.825 181 D CB 0.387 41.203 40.800 0.026 0.000 1.037 181 D HN 0.184 nan 8.370 nan 0.000 0.506 182 S N -0.745 114.981 115.700 0.042 0.000 2.615 182 S HA 0.564 5.037 4.470 0.005 0.000 0.268 182 S C -1.016 173.605 174.600 0.035 0.000 1.146 182 S CA -0.459 57.781 58.200 0.066 0.000 0.818 182 S CB 1.643 64.898 63.200 0.092 0.000 1.111 182 S HN 0.462 nan 8.310 nan 0.000 0.465 183 V N -1.317 118.631 119.914 0.056 0.000 2.962 183 V HA 0.948 5.071 4.120 0.005 0.000 0.313 183 V C -0.914 175.229 176.094 0.081 0.000 1.099 183 V CA -0.744 61.581 62.300 0.040 0.000 0.971 183 V CB 1.603 33.444 31.823 0.031 0.000 1.028 183 V HN 1.302 nan 8.190 nan 0.000 0.430 184 K N 3.059 123.513 120.400 0.091 0.000 2.498 184 K HA 0.750 5.073 4.320 0.005 0.000 0.254 184 K C -1.379 175.287 176.600 0.110 0.000 0.933 184 K CA -0.831 55.516 56.287 0.099 0.000 0.806 184 K CB 2.379 34.918 32.500 0.064 0.000 1.301 184 K HN 1.026 nan 8.250 nan 0.000 0.432 185 I N -0.400 120.224 120.570 0.091 0.000 2.603 185 I HA 0.538 4.711 4.170 0.005 0.000 0.300 185 I C -0.923 175.173 176.117 -0.035 0.000 1.017 185 I CA -0.751 60.544 61.300 -0.008 0.000 1.098 185 I CB 2.125 40.127 38.000 0.003 0.000 1.279 185 I HN 0.513 nan 8.210 nan 0.000 0.437 186 E N 3.625 123.741 120.200 -0.141 0.000 2.187 186 E HA 0.546 4.898 4.350 0.005 0.000 0.268 186 E C -0.825 175.708 176.600 -0.112 0.000 0.896 186 E CA -0.760 55.579 56.400 -0.102 0.000 0.766 186 E CB 2.345 31.981 29.700 -0.106 0.000 1.142 186 E HN 0.839 nan 8.360 nan 0.000 0.408 187 T N -1.819 112.704 114.554 -0.051 0.000 2.841 187 T HA 0.527 4.880 4.350 0.005 0.000 0.296 187 T C 0.699 175.379 174.700 -0.034 0.000 1.166 187 T CA -0.323 61.747 62.100 -0.050 0.000 1.007 187 T CB 1.561 70.424 68.868 -0.007 0.000 1.253 187 T HN 0.322 nan 8.240 nan 0.000 0.511 188 A N 0.771 123.566 122.820 -0.041 0.000 2.070 188 A HA 0.037 4.360 4.320 0.005 0.000 0.220 188 A C 1.698 179.275 177.584 -0.013 0.000 1.159 188 A CA 1.361 53.379 52.037 -0.032 0.000 0.656 188 A CB -1.123 17.854 19.000 -0.038 0.000 0.800 188 A HN 0.899 nan 8.150 nan 0.000 0.453 189 N N -0.961 117.746 118.700 0.011 0.000 2.270 189 N HA 0.396 5.139 4.740 0.005 0.000 0.198 189 N C 0.380 175.924 175.510 0.056 0.000 1.117 189 N CA 0.282 53.356 53.050 0.041 0.000 0.845 189 N CB 0.474 38.998 38.487 0.062 0.000 0.980 189 N HN 0.580 nan 8.380 nan 0.000 0.486 190 G N 0.175 108.980 108.800 0.007 0.000 2.357 190 G HA2 -0.037 3.925 3.960 0.005 0.000 0.643 190 G HA3 -0.037 3.925 3.960 0.005 0.000 0.643 190 G C -1.057 173.729 174.900 -0.190 0.000 1.358 190 G CA -0.747 44.281 45.100 -0.121 0.000 0.986 190 G HN 0.121 nan 8.290 nan 0.000 0.620 191 S N -0.863 114.616 115.700 -0.368 0.000 2.621 191 S HA 0.921 5.394 4.470 0.005 0.000 0.302 191 S C -0.976 173.271 174.600 -0.589 0.000 1.093 191 S CA -0.771 57.264 58.200 -0.275 0.000 1.017 191 S CB 2.063 65.185 63.200 -0.130 0.000 1.077 191 S HN 1.086 nan 8.310 nan 0.000 0.517 192 Y N -0.216 120.100 120.300 0.026 0.000 2.534 192 Y HA 0.642 5.195 4.550 0.005 0.000 0.345 192 Y C 0.424 176.373 175.900 0.082 0.000 1.031 192 Y CA -0.769 57.378 58.100 0.079 0.000 1.022 192 Y CB 2.455 40.955 38.460 0.066 0.000 1.292 192 Y HN 0.985 nan 8.280 nan 0.000 0.459 193 T N -0.650 114.065 114.554 0.268 0.000 2.930 193 T HA 1.011 5.364 4.350 0.005 0.000 0.290 193 T C -0.618 174.149 174.700 0.112 0.000 1.052 193 T CA -0.502 61.720 62.100 0.202 0.000 1.017 193 T CB 2.135 71.144 68.868 0.235 0.000 1.137 193 T HN 1.177 nan 8.240 nan 0.000 0.511 194 A N 0.636 123.481 122.820 0.041 0.000 2.511 194 A HA 0.636 4.959 4.320 0.005 0.000 0.293 194 A C -0.246 177.372 177.584 0.057 0.000 1.098 194 A CA -0.602 51.332 52.037 -0.172 0.000 0.643 194 A CB 0.400 19.362 19.000 -0.064 0.000 1.302 194 A HN 0.682 nan 8.150 nan 0.000 0.446 195 D N 0.256 120.688 120.400 0.054 0.000 2.240 195 D HA 0.128 4.771 4.640 0.005 0.000 0.206 195 D C 0.017 176.350 176.300 0.055 0.000 0.963 195 D CA 1.279 55.342 54.000 0.106 0.000 0.863 195 D CB 0.273 41.142 40.800 0.115 0.000 0.973 195 D HN 0.335 nan 8.370 nan 0.000 0.501 196 K N 0.278 120.695 120.400 0.029 0.000 2.435 196 K HA 0.506 4.829 4.320 0.005 0.000 0.251 196 K C -1.075 175.529 176.600 0.007 0.000 0.954 196 K CA -0.936 55.361 56.287 0.017 0.000 0.820 196 K CB 2.967 35.475 32.500 0.013 0.000 1.292 196 K HN -0.083 nan 8.250 nan 0.000 0.436 197 L N 2.207 123.432 121.223 0.002 0.000 2.385 197 L HA 0.561 4.904 4.340 0.005 0.000 0.273 197 L C -1.306 175.558 176.870 -0.010 0.000 0.990 197 L CA -0.443 54.396 54.840 -0.001 0.000 0.821 197 L CB 1.335 43.393 42.059 -0.001 0.000 1.279 197 L HN 0.585 nan 8.230 nan 0.000 0.412 198 I N 5.548 126.111 120.570 -0.012 0.000 2.378 198 I HA 0.437 4.610 4.170 0.005 0.000 0.291 198 I C -0.848 175.268 176.117 -0.002 0.000 0.992 198 I CA -0.868 60.424 61.300 -0.013 0.000 1.154 198 I CB 1.917 39.903 38.000 -0.025 0.000 1.315 198 I HN 0.276 nan 8.210 nan 0.000 0.448 199 V N 5.357 125.268 119.914 -0.005 0.000 2.357 199 V HA 0.362 4.485 4.120 0.005 0.000 0.284 199 V C 0.008 176.134 176.094 0.052 0.000 1.018 199 V CA -0.343 61.964 62.300 0.013 0.000 0.841 199 V CB 1.287 33.070 31.823 -0.067 0.000 0.991 199 V HN 0.866 nan 8.190 nan 0.000 0.437 200 S N 3.830 119.578 115.700 0.081 0.000 2.440 200 S HA 0.430 4.903 4.470 0.005 0.000 0.142 200 S C -0.101 174.587 174.600 0.147 0.000 1.578 200 S CA -0.597 57.669 58.200 0.109 0.000 1.260 200 S CB 0.366 63.600 63.200 0.057 0.000 1.407 200 S HN 0.570 nan 8.310 nan 0.000 0.392 201 M N 2.155 121.872 119.600 0.195 0.000 2.493 201 M HA 0.306 4.789 4.480 0.005 0.000 0.244 201 M C 1.533 178.066 176.300 0.389 0.000 1.182 201 M CA 0.395 55.851 55.300 0.259 0.000 0.981 201 M CB -0.279 32.484 32.600 0.272 0.000 1.551 201 M HN 0.916 nan 8.290 nan 0.000 0.476 202 G N 1.568 110.565 108.800 0.328 0.000 2.611 202 G HA2 -0.418 3.545 3.960 0.005 0.000 0.301 202 G HA3 -0.418 3.545 3.960 0.005 0.000 0.301 202 G C 0.894 175.983 174.900 0.314 0.000 1.233 202 G CA 0.501 45.810 45.100 0.348 0.000 0.993 202 G HN 0.504 nan 8.290 nan 0.000 0.553 203 A N -1.307 121.671 122.820 0.263 0.000 2.024 203 A HA -0.017 4.306 4.320 0.005 0.000 0.220 203 A C 2.083 179.637 177.584 -0.049 0.000 1.164 203 A CA 2.181 54.217 52.037 -0.002 0.000 0.643 203 A CB -0.521 18.306 19.000 -0.289 0.000 0.806 203 A HN 0.714 nan 8.150 nan 0.000 0.451 204 W N -0.031 121.343 121.300 0.124 0.000 2.937 204 W HA -0.009 4.654 4.660 0.005 0.000 0.245 204 W C 1.476 178.056 176.519 0.102 0.000 1.306 204 W CA 0.512 57.922 57.345 0.108 0.000 1.470 204 W CB -0.631 28.897 29.460 0.114 0.000 1.132 204 W HN 0.588 nan 8.180 nan 0.000 0.675 205 N N 0.545 119.412 118.700 0.279 0.000 2.223 205 N HA -0.174 4.569 4.740 0.005 0.000 0.185 205 N C 1.996 177.582 175.510 0.127 0.000 1.016 205 N CA 1.861 55.025 53.050 0.189 0.000 0.863 205 N CB -0.188 38.388 38.487 0.148 0.000 0.983 205 N HN -0.071 nan 8.380 nan 0.000 0.429 206 S N 0.389 116.142 115.700 0.088 0.000 2.474 206 S HA -0.042 4.431 4.470 0.005 0.000 0.235 206 S C 1.419 176.046 174.600 0.046 0.000 0.997 206 S CA 0.815 59.037 58.200 0.038 0.000 0.949 206 S CB 0.043 63.234 63.200 -0.016 0.000 0.766 206 S HN 0.291 nan 8.310 nan 0.000 0.517 207 K N -0.558 119.897 120.400 0.091 0.000 2.387 207 K HA 0.335 4.658 4.320 0.005 0.000 0.197 207 K C 0.636 177.323 176.600 0.146 0.000 1.127 207 K CA -0.063 56.287 56.287 0.106 0.000 0.950 207 K CB 0.139 32.713 32.500 0.124 0.000 1.017 207 K HN 0.193 nan 8.250 nan 0.000 0.519 208 L N 0.965 122.304 121.223 0.194 0.000 2.616 208 L HA 0.197 4.540 4.340 0.005 0.000 0.229 208 L C 1.544 178.550 176.870 0.227 0.000 1.110 208 L CA 0.795 55.773 54.840 0.231 0.000 0.884 208 L CB -0.266 41.971 42.059 0.296 0.000 1.115 208 L HN 0.092 nan 8.230 nan 0.000 0.481 209 L N -0.336 120.976 121.223 0.148 0.000 2.275 209 L HA -0.137 4.206 4.340 0.005 0.000 0.215 209 L C 2.419 179.344 176.870 0.093 0.000 1.119 209 L CA 1.128 56.021 54.840 0.088 0.000 0.790 209 L CB -0.400 41.685 42.059 0.043 0.000 0.919 209 L HN 0.403 nan 8.230 nan 0.000 0.443 210 S N -0.901 114.861 115.700 0.105 0.000 2.442 210 S HA -0.131 4.342 4.470 0.005 0.000 0.236 210 S C 1.766 176.443 174.600 0.127 0.000 1.007 210 S CA 0.601 58.858 58.200 0.097 0.000 0.965 210 S CB -0.202 63.048 63.200 0.082 0.000 0.773 210 S HN 0.295 nan 8.310 nan 0.000 0.504 211 K N 0.929 121.436 120.400 0.179 0.000 2.504 211 K HA 0.258 4.581 4.320 0.005 0.000 0.195 211 K C 0.920 177.656 176.600 0.227 0.000 1.036 211 K CA 0.384 56.813 56.287 0.236 0.000 0.984 211 K CB -0.285 32.442 32.500 0.379 0.000 0.788 211 K HN 0.482 nan 8.250 nan 0.000 0.488 212 L N 0.438 121.752 121.223 0.152 0.000 3.066 212 L HA 0.181 4.524 4.340 0.005 0.000 0.265 212 L C 0.286 177.317 176.870 0.268 0.000 1.232 212 L CA -0.167 54.759 54.840 0.143 0.000 1.031 212 L CB -0.299 41.791 42.059 0.051 0.000 1.379 212 L HN 0.287 nan 8.230 nan 0.000 0.563 213 N N 0.959 119.766 118.700 0.177 0.000 2.741 213 N HA -0.189 4.554 4.740 0.005 0.000 0.250 213 N C -0.523 175.056 175.510 0.115 0.000 1.115 213 N CA 0.077 53.218 53.050 0.152 0.000 0.724 213 N CB -0.478 38.116 38.487 0.178 0.000 1.090 213 N HN 0.303 nan 8.380 nan 0.000 0.558 214 L N 0.606 121.874 121.223 0.074 0.000 2.317 214 L HA 0.386 4.729 4.340 0.005 0.000 0.281 214 L C -0.180 176.695 176.870 0.009 0.000 1.024 214 L CA -0.628 54.209 54.840 -0.004 0.000 0.810 214 L CB 1.614 43.629 42.059 -0.073 0.000 1.240 214 L HN 0.029 nan 8.230 nan 0.000 0.427 215 D N 4.392 124.790 120.400 -0.004 0.000 2.404 215 D HA 0.453 5.096 4.640 0.005 0.000 0.267 215 D C -0.928 175.369 176.300 -0.006 0.000 1.194 215 D CA -0.114 53.888 54.000 0.004 0.000 0.910 215 D CB 0.531 41.337 40.800 0.009 0.000 1.090 215 D HN 0.244 nan 8.370 nan 0.000 0.511 216 I N 3.080 123.647 120.570 -0.005 0.000 2.466 216 I HA 0.336 4.509 4.170 0.005 0.000 0.289 216 I C -2.168 173.950 176.117 0.001 0.000 1.026 216 I CA -2.340 58.955 61.300 -0.007 0.000 1.078 216 I CB 2.304 40.293 38.000 -0.017 0.000 1.249 216 I HN 0.047 nan 8.210 nan 0.000 0.429 217 P HA 0.242 nan 4.420 nan 0.000 0.265 217 P C -1.143 176.165 177.300 0.013 0.000 1.222 217 P CA 0.296 63.399 63.100 0.006 0.000 0.767 217 P CB 0.278 31.983 31.700 0.008 0.000 0.801 218 L N 3.309 124.538 121.223 0.011 0.000 2.482 218 L HA 0.380 4.723 4.340 0.005 0.000 0.269 218 L C -0.321 176.548 176.870 -0.000 0.000 0.967 218 L CA -0.752 54.101 54.840 0.021 0.000 0.851 218 L CB 2.315 44.388 42.059 0.024 0.000 1.242 218 L HN 0.194 nan 8.230 nan 0.000 0.404 219 Q N 5.343 125.153 119.800 0.017 0.000 2.333 219 Q HA 0.530 4.873 4.340 0.005 0.000 0.265 219 Q C -2.689 173.251 176.000 -0.100 0.000 0.989 219 Q CA -1.741 54.010 55.803 -0.087 0.000 0.842 219 Q CB 2.317 30.981 28.738 -0.123 0.000 1.262 219 Q HN 0.161 nan 8.270 nan 0.000 0.451 220 P HA 0.224 nan 4.420 nan 0.000 0.285 220 P C -1.459 175.641 177.300 -0.334 0.000 1.259 220 P CA -0.066 62.944 63.100 -0.150 0.000 0.794 220 P CB 0.525 32.109 31.700 -0.193 0.000 0.940 221 Y N 0.662 120.888 120.300 -0.123 0.000 2.446 221 Y HA 0.451 5.004 4.550 0.005 0.000 0.345 221 Y C 0.901 176.636 175.900 -0.275 0.000 0.984 221 Y CA -0.898 57.067 58.100 -0.226 0.000 1.058 221 Y CB 2.099 40.397 38.460 -0.270 0.000 1.220 221 Y HN 0.169 nan 8.280 nan 0.000 0.455 222 R N 3.131 123.530 120.500 -0.168 0.000 2.216 222 R HA 0.283 4.625 4.340 0.005 0.000 0.332 222 R C -1.232 174.902 176.300 -0.277 0.000 1.056 222 R CA -0.312 55.673 56.100 -0.191 0.000 0.901 222 R CB 0.424 30.608 30.300 -0.194 0.000 1.039 222 R HN 0.618 nan 8.270 nan 0.000 0.456 223 Q N 4.484 124.123 119.800 -0.270 0.000 2.309 223 Q HA 0.234 4.577 4.340 0.005 0.000 0.270 223 Q C -0.474 175.475 176.000 -0.085 0.000 1.023 223 Q CA -0.695 54.916 55.803 -0.319 0.000 0.758 223 Q CB 2.067 30.355 28.738 -0.751 0.000 1.247 223 Q HN 0.599 nan 8.270 nan 0.000 0.455 224 V N -0.084 119.844 119.914 0.023 0.000 2.966 224 V HA 0.910 5.033 4.120 0.005 0.000 0.317 224 V C 0.095 176.334 176.094 0.240 0.000 1.070 224 V CA -0.736 61.680 62.300 0.194 0.000 1.008 224 V CB 1.771 33.759 31.823 0.274 0.000 1.070 224 V HN 0.477 nan 8.190 nan 0.000 0.457 225 V N -0.531 119.545 119.914 0.269 0.000 3.007 225 V HA 1.045 5.168 4.120 0.005 0.000 0.311 225 V C 0.071 176.173 176.094 0.014 0.000 1.120 225 V CA 0.040 62.410 62.300 0.117 0.000 0.980 225 V CB 1.206 33.026 31.823 -0.005 0.000 1.033 225 V HN 1.526 nan 8.190 nan 0.000 0.429 226 G N 1.359 110.109 108.800 -0.083 0.000 2.571 226 G HA2 0.747 4.710 3.960 0.005 0.000 0.304 226 G HA3 0.747 4.710 3.960 0.005 0.000 0.304 226 G C -1.748 172.873 174.900 -0.465 0.000 1.314 226 G CA -0.709 44.157 45.100 -0.389 0.000 0.975 226 G HN 0.610 nan 8.290 nan 0.000 0.485 227 F N 0.544 120.128 119.950 -0.611 0.000 2.427 227 F HA 0.619 5.149 4.527 0.005 0.000 0.346 227 F C -0.418 175.023 175.800 -0.598 0.000 1.120 227 F CA -0.506 57.279 58.000 -0.359 0.000 1.033 227 F CB 1.944 40.802 39.000 -0.236 0.000 1.126 227 F HN 0.219 nan 8.300 nan 0.000 0.462 228 F N 0.892 120.884 119.950 0.070 0.000 2.532 228 F HA 0.360 4.889 4.527 0.005 0.000 0.321 228 F C 0.122 175.919 175.800 -0.005 0.000 1.089 228 F CA -1.255 56.753 58.000 0.012 0.000 0.926 228 F CB 1.502 40.481 39.000 -0.035 0.000 1.168 228 F HN 0.306 nan 8.300 nan 0.000 0.459 229 E N 1.636 121.930 120.200 0.157 0.000 2.415 229 E HA 0.330 4.683 4.350 0.005 0.000 0.263 229 E C -1.018 175.617 176.600 0.059 0.000 0.995 229 E CA 0.339 56.790 56.400 0.086 0.000 0.915 229 E CB 0.487 30.224 29.700 0.063 0.000 0.951 229 E HN 0.583 nan 8.360 nan 0.000 0.449 230 S N 3.030 118.749 115.700 0.032 0.000 2.667 230 S HA 0.243 4.716 4.470 0.005 0.000 0.292 230 S C -1.175 173.472 174.600 0.079 0.000 1.126 230 S CA -1.009 57.182 58.200 -0.014 0.000 0.881 230 S CB 1.153 64.273 63.200 -0.133 0.000 1.132 230 S HN 0.614 nan 8.310 nan 0.000 0.492 231 D N 1.464 121.969 120.400 0.176 0.000 2.359 231 D HA 0.100 4.743 4.640 0.005 0.000 0.250 231 D C 0.861 177.256 176.300 0.158 0.000 1.264 231 D CA 0.009 54.106 54.000 0.163 0.000 0.911 231 D CB 0.403 41.306 40.800 0.173 0.000 1.056 231 D HN 0.355 nan 8.370 nan 0.000 0.499 232 E N 1.681 121.935 120.200 0.090 0.000 2.265 232 E HA -0.153 4.199 4.350 0.005 0.000 0.196 232 E C 1.681 178.302 176.600 0.035 0.000 0.996 232 E CA 0.710 57.151 56.400 0.069 0.000 0.832 232 E CB -0.092 29.642 29.700 0.057 0.000 0.756 232 E HN 0.595 nan 8.360 nan 0.000 0.491 233 S N -0.162 115.546 115.700 0.014 0.000 2.555 233 S HA 0.004 4.477 4.470 0.005 0.000 0.230 233 S C 1.581 176.148 174.600 -0.055 0.000 0.978 233 S CA 0.611 58.806 58.200 -0.009 0.000 0.934 233 S CB 0.151 63.345 63.200 -0.010 0.000 0.766 233 S HN 0.142 nan 8.310 nan 0.000 0.533 234 K N -0.817 119.501 120.400 -0.137 0.000 2.424 234 K HA 0.259 4.582 4.320 0.005 0.000 0.200 234 K C 0.441 176.754 176.600 -0.479 0.000 1.279 234 K CA 0.291 56.371 56.287 -0.346 0.000 0.918 234 K CB 0.182 32.281 32.500 -0.669 0.000 1.287 234 K HN 0.397 nan 8.250 nan 0.000 0.502 235 Y N 0.982 121.145 120.300 -0.228 0.000 2.485 235 Y HA 0.241 4.795 4.550 0.006 0.000 0.260 235 Y C 0.787 176.591 175.900 -0.161 0.000 1.173 235 Y CA -0.437 57.366 58.100 -0.495 0.000 1.252 235 Y CB 0.835 38.925 38.460 -0.617 0.000 1.123 235 Y HN -0.127 nan 8.280 nan 0.000 0.524 236 S N 0.729 116.473 115.700 0.072 0.000 2.584 236 S HA 0.003 4.476 4.470 0.005 0.000 0.273 236 S C 1.329 175.984 174.600 0.092 0.000 1.311 236 S CA -0.394 57.847 58.200 0.067 0.000 1.034 236 S CB 0.667 63.908 63.200 0.068 0.000 0.939 236 S HN 0.543 nan 8.310 nan 0.000 0.513 237 N N 2.790 121.489 118.700 -0.002 0.000 2.289 237 N HA -0.126 4.617 4.740 0.005 0.000 0.184 237 N C 0.817 176.402 175.510 0.126 0.000 1.016 237 N CA 1.849 54.917 53.050 0.030 0.000 0.872 237 N CB -0.172 38.306 38.487 -0.015 0.000 0.973 237 N HN 0.627 nan 8.380 nan 0.000 0.433 238 D N -0.269 120.201 120.400 0.118 0.000 2.263 238 D HA -0.109 4.534 4.640 0.005 0.000 0.208 238 D C 0.840 177.202 176.300 0.104 0.000 0.971 238 D CA 0.650 54.718 54.000 0.114 0.000 0.867 238 D CB -0.010 40.849 40.800 0.097 0.000 0.929 238 D HN 0.380 nan 8.370 nan 0.000 0.492 239 I N 0.776 121.412 120.570 0.110 0.000 3.889 239 I HA 0.007 4.180 4.170 0.005 0.000 0.332 239 I C -0.651 175.556 176.117 0.149 0.000 1.493 239 I CA -0.038 61.325 61.300 0.105 0.000 1.158 239 I CB -0.228 37.819 38.000 0.078 0.000 1.117 239 I HN -0.234 nan 8.210 nan 0.000 0.411 240 D N 0.234 120.735 120.400 0.169 0.000 2.870 240 D HA -0.311 4.332 4.640 0.005 0.000 0.228 240 D C 0.137 176.586 176.300 0.248 0.000 1.147 240 D CA 0.729 54.850 54.000 0.201 0.000 0.757 240 D CB -1.841 39.069 40.800 0.183 0.000 1.091 240 D HN 0.345 nan 8.370 nan 0.000 0.429 241 F N 1.425 121.443 119.950 0.113 0.000 2.495 241 F HA 0.289 4.819 4.527 0.006 0.000 0.365 241 F C -1.631 174.195 175.800 0.044 0.000 1.090 241 F CA -1.181 56.866 58.000 0.080 0.000 1.235 241 F CB 0.822 39.860 39.000 0.063 0.000 1.119 241 F HN -0.151 nan 8.300 nan 0.000 0.562 242 P HA 0.273 nan 4.420 nan 0.000 0.278 242 P C -0.537 176.733 177.300 -0.050 0.000 1.266 242 P CA -0.389 62.577 63.100 -0.223 0.000 0.807 242 P CB 1.000 32.518 31.700 -0.304 0.000 1.094 243 G N -0.264 108.539 108.800 0.005 0.000 2.562 243 G HA2 0.575 4.537 3.960 0.005 0.000 0.275 243 G HA3 0.575 4.537 3.960 0.005 0.000 0.275 243 G C -0.988 173.883 174.900 -0.048 0.000 1.196 243 G CA -0.478 44.560 45.100 -0.103 0.000 0.908 243 G HN 0.568 nan 8.290 nan 0.000 0.524 244 F N -2.036 117.729 119.950 -0.308 0.000 2.693 244 F HA 0.737 5.267 4.527 0.005 0.000 0.309 244 F C -0.862 174.777 175.800 -0.268 0.000 1.129 244 F CA -1.744 56.089 58.000 -0.278 0.000 0.948 244 F CB 2.126 40.954 39.000 -0.286 0.000 1.315 244 F HN 0.588 nan 8.300 nan 0.000 0.447 245 M N 4.255 123.809 119.600 -0.076 0.000 2.238 245 M HA 0.708 5.190 4.480 0.005 0.000 0.278 245 M C -2.052 174.198 176.300 -0.084 0.000 1.040 245 M CA -0.593 54.622 55.300 -0.142 0.000 0.969 245 M CB 1.866 34.368 32.600 -0.164 0.000 1.694 245 M HN 1.044 nan 8.290 nan 0.000 0.472 246 V N 0.947 120.762 119.914 -0.165 0.000 3.130 246 V HA 0.754 4.877 4.120 0.005 0.000 0.310 246 V C -1.467 174.581 176.094 -0.077 0.000 1.158 246 V CA -0.659 61.503 62.300 -0.229 0.000 1.029 246 V CB 2.131 33.474 31.823 -0.801 0.000 1.057 246 V HN 0.945 nan 8.190 nan 0.000 0.436 247 E N 1.099 121.326 120.200 0.043 0.000 2.176 247 E HA 0.721 5.074 4.350 0.005 0.000 0.267 247 E C -0.934 175.771 176.600 0.175 0.000 0.893 247 E CA -0.731 55.730 56.400 0.101 0.000 0.761 247 E CB 2.137 31.894 29.700 0.095 0.000 1.133 247 E HN 1.139 nan 8.360 nan 0.000 0.409 248 V N 1.223 121.282 119.914 0.240 0.000 3.126 248 V HA 0.543 4.666 4.120 0.005 0.000 0.314 248 V C -2.273 173.975 176.094 0.257 0.000 1.138 248 V CA -2.052 60.425 62.300 0.295 0.000 1.034 248 V CB 1.247 33.273 31.823 0.339 0.000 1.075 248 V HN 0.575 nan 8.190 nan 0.000 0.442 249 P HA -0.199 nan 4.420 nan 0.000 0.218 249 P C 0.996 178.407 177.300 0.186 0.000 1.154 249 P CA 2.278 65.493 63.100 0.191 0.000 0.872 249 P CB -0.095 31.718 31.700 0.188 0.000 0.790 250 N N -1.072 117.772 118.700 0.240 0.000 2.314 250 N HA 0.139 4.882 4.740 0.005 0.000 0.200 250 N C 0.653 176.350 175.510 0.311 0.000 1.135 250 N CA 0.821 54.016 53.050 0.242 0.000 0.835 250 N CB 0.166 38.789 38.487 0.227 0.000 0.989 250 N HN 0.147 nan 8.380 nan 0.000 0.478 251 G N 0.065 109.035 108.800 0.283 0.000 2.346 251 G HA2 0.105 4.067 3.960 0.005 0.000 0.294 251 G HA3 0.105 4.067 3.960 0.005 0.000 0.294 251 G C -1.791 173.227 174.900 0.197 0.000 1.294 251 G CA -0.868 44.374 45.100 0.236 0.000 0.962 251 G HN 0.129 nan 8.290 nan 0.000 0.508 252 I N 0.589 121.189 120.570 0.049 0.000 2.377 252 I HA 0.579 4.752 4.170 0.005 0.000 0.293 252 I C -0.621 175.459 176.117 -0.062 0.000 0.987 252 I CA -0.715 60.578 61.300 -0.012 0.000 1.185 252 I CB 1.534 39.445 38.000 -0.147 0.000 1.341 252 I HN 0.487 nan 8.210 nan 0.000 0.455 253 Y N 5.071 125.322 120.300 -0.083 0.000 2.562 253 Y HA 0.581 5.134 4.550 0.005 0.000 0.343 253 Y C -0.627 175.113 175.900 -0.267 0.000 1.025 253 Y CA -0.788 57.172 58.100 -0.232 0.000 1.082 253 Y CB 2.026 40.027 38.460 -0.766 0.000 1.264 253 Y HN 0.441 nan 8.280 nan 0.000 0.478 254 Y N -1.079 119.046 120.300 -0.291 0.000 2.562 254 Y HA 0.985 5.537 4.550 0.004 0.000 0.345 254 Y C -0.534 174.816 175.900 -0.917 0.000 1.045 254 Y CA -1.702 56.016 58.100 -0.635 0.000 1.028 254 Y CB 1.656 39.780 38.460 -0.559 0.000 1.297 254 Y HN 0.725 nan 8.280 nan 0.000 0.463 255 G N 0.905 108.635 108.800 -1.784 0.000 2.649 255 G HA2 0.664 4.627 3.960 0.005 0.000 0.290 255 G HA3 0.664 4.627 3.960 0.005 0.000 0.290 255 G C -2.425 171.704 174.900 -1.285 0.000 1.426 255 G CA -1.136 43.075 45.100 -1.483 0.000 0.794 255 G HN 0.558 nan 8.290 nan 0.000 0.483 256 F N 0.496 120.292 119.950 -0.257 0.000 2.588 256 F HA 0.610 5.140 4.527 0.005 0.000 0.314 256 F C -1.988 173.863 175.800 0.085 0.000 1.069 256 F CA -1.866 56.114 58.000 -0.034 0.000 0.931 256 F CB 2.973 41.981 39.000 0.013 0.000 1.260 256 F HN 0.240 nan 8.300 nan 0.000 0.465 257 P HA 0.028 nan 4.420 nan 0.000 0.274 257 P C -0.504 176.659 177.300 -0.227 0.000 1.246 257 P CA -0.284 62.880 63.100 0.108 0.000 0.795 257 P CB 1.266 32.992 31.700 0.043 0.000 1.006 258 S N 0.648 116.286 115.700 -0.104 0.000 2.510 258 S HA 0.291 4.764 4.470 0.005 0.000 0.279 258 S C -0.819 173.695 174.600 -0.143 0.000 1.284 258 S CA -0.413 57.762 58.200 -0.042 0.000 1.059 258 S CB -1.102 62.127 63.200 0.049 0.000 0.901 258 S HN 0.204 nan 8.310 nan 0.000 0.491 259 F N 2.975 123.038 119.950 0.189 0.000 2.411 259 F HA 0.500 5.030 4.527 0.004 0.000 0.352 259 F C 1.438 177.301 175.800 0.106 0.000 1.123 259 F CA -0.136 57.962 58.000 0.163 0.000 1.044 259 F CB 1.476 40.599 39.000 0.206 0.000 1.135 259 F HN 0.863 nan 8.300 nan 0.000 0.461 260 G N 2.155 111.107 108.800 0.254 0.000 2.283 260 G HA2 -0.051 3.912 3.960 0.005 0.000 0.280 260 G HA3 -0.051 3.912 3.960 0.005 0.000 0.280 260 G C 1.062 176.028 174.900 0.110 0.000 1.029 260 G CA 0.528 45.717 45.100 0.147 0.000 0.840 260 G HN 1.760 nan 8.290 nan 0.000 0.505 261 G N -2.702 106.165 108.800 0.111 0.000 2.153 261 G HA2 -0.284 3.679 3.960 0.005 0.000 0.252 261 G HA3 -0.284 3.679 3.960 0.005 0.000 0.252 261 G C 1.321 176.271 174.900 0.083 0.000 0.994 261 G CA 0.838 45.988 45.100 0.084 0.000 0.698 261 G HN 1.394 nan 8.290 nan 0.000 0.521 262 C N 0.640 120.011 119.300 0.118 0.000 2.576 262 C HA 0.552 5.015 4.460 0.005 0.000 0.267 262 C C 1.865 176.953 174.990 0.164 0.000 1.364 262 C CA 0.885 59.963 59.018 0.099 0.000 1.723 262 C CB -1.498 26.295 27.740 0.088 0.000 1.778 262 C HN 2.100 nan 8.230 nan 0.000 0.572 263 G N 0.386 109.287 108.800 0.169 0.000 2.712 263 G HA2 -0.073 3.890 3.960 0.005 0.000 0.686 263 G HA3 -0.073 3.890 3.960 0.005 0.000 0.686 263 G C -0.710 174.303 174.900 0.188 0.000 1.181 263 G CA -0.538 44.665 45.100 0.171 0.000 0.762 263 G HN 0.434 nan 8.290 nan 0.000 0.641 264 L N 0.841 122.124 121.223 0.099 0.000 2.453 264 L HA 0.595 4.938 4.340 0.005 0.000 0.272 264 L C 0.778 177.705 176.870 0.095 0.000 1.182 264 L CA -0.163 54.725 54.840 0.079 0.000 0.858 264 L CB 0.430 42.454 42.059 -0.058 0.000 1.120 264 L HN 0.726 nan 8.230 nan 0.000 0.474 265 K N 5.094 125.499 120.400 0.008 0.000 2.182 265 K HA 0.575 4.898 4.320 0.005 0.000 0.262 265 K C -1.604 174.973 176.600 -0.038 0.000 0.957 265 K CA -0.790 55.336 56.287 -0.269 0.000 0.842 265 K CB 1.536 33.611 32.500 -0.708 0.000 1.099 265 K HN 0.588 nan 8.250 nan 0.000 0.438 266 L N 2.062 123.250 121.223 -0.058 0.000 2.409 266 L HA 0.721 5.063 4.340 0.005 0.000 0.262 266 L C -1.097 175.627 176.870 -0.245 0.000 0.992 266 L CA -0.104 54.662 54.840 -0.122 0.000 0.817 266 L CB 2.379 44.472 42.059 0.058 0.000 1.350 266 L HN 0.762 nan 8.230 nan 0.000 0.411 267 G N 1.511 109.915 108.800 -0.661 0.000 2.682 267 G HA2 0.411 4.373 3.960 0.005 0.000 0.300 267 G HA3 0.411 4.373 3.960 0.005 0.000 0.300 267 G C -2.370 172.291 174.900 -0.398 0.000 1.391 267 G CA -0.393 44.320 45.100 -0.644 0.000 0.990 267 G HN 0.444 nan 8.290 nan 0.000 0.501 268 Y N 1.917 122.115 120.300 -0.171 0.000 2.404 268 Y HA 0.374 4.927 4.550 0.005 0.000 0.344 268 Y C 1.067 176.951 175.900 -0.026 0.000 0.970 268 Y CA -1.127 56.788 58.100 -0.309 0.000 1.180 268 Y CB 1.147 39.489 38.460 -0.196 0.000 1.138 268 Y HN 0.760 nan 8.280 nan 0.000 0.510 269 H N 2.497 121.555 119.070 -0.019 0.000 2.372 269 H HA -0.029 4.530 4.556 0.005 0.000 0.301 269 H C 1.663 176.864 175.328 -0.211 0.000 1.065 269 H CA 2.307 58.379 56.048 0.040 0.000 1.364 269 H CB 0.331 30.122 29.762 0.049 0.000 1.406 269 H HN 0.632 nan 8.280 nan 0.000 0.521 270 T N -2.192 112.078 114.554 -0.473 0.000 3.148 270 T HA 0.039 4.392 4.350 0.005 0.000 0.253 270 T C 0.193 174.563 174.700 -0.550 0.000 1.134 270 T CA -0.093 61.699 62.100 -0.514 0.000 1.051 270 T CB -0.399 68.280 68.868 -0.316 0.000 0.959 270 T HN 0.174 nan 8.240 nan 0.000 0.525 271 F N 0.791 120.178 119.950 -0.937 0.000 2.565 271 F HA 0.713 5.243 4.527 0.005 0.000 0.313 271 F C -0.183 175.320 175.800 -0.495 0.000 1.091 271 F CA -0.603 56.983 58.000 -0.690 0.000 0.915 271 F CB 1.734 40.285 39.000 -0.748 0.000 1.208 271 F HN 0.202 nan 8.300 nan 0.000 0.453 272 G N 3.730 111.592 108.800 -1.563 0.000 2.601 272 G HA2 0.454 4.417 3.960 0.005 0.000 0.291 272 G HA3 0.454 4.417 3.960 0.005 0.000 0.291 272 G C -2.234 172.107 174.900 -0.930 0.000 1.456 272 G CA -0.955 43.481 45.100 -1.105 0.000 0.804 272 G HN 0.580 nan 8.290 nan 0.000 0.499 273 Q N 0.723 120.149 119.800 -0.624 0.000 2.261 273 Q HA 0.405 4.748 4.340 0.005 0.000 0.252 273 Q C 0.050 175.854 176.000 -0.326 0.000 0.915 273 Q CA -0.115 55.427 55.803 -0.435 0.000 0.915 273 Q CB 1.429 29.891 28.738 -0.459 0.000 1.204 273 Q HN 0.405 nan 8.270 nan 0.000 0.421 274 K N 2.628 122.821 120.400 -0.345 0.000 2.416 274 K HA 0.297 4.620 4.320 0.005 0.000 0.283 274 K C -0.237 176.170 176.600 -0.321 0.000 1.037 274 K CA 0.020 55.998 56.287 -0.515 0.000 0.995 274 K CB 0.082 32.325 32.500 -0.427 0.000 0.938 274 K HN 0.535 nan 8.250 nan 0.000 0.475 275 I N -1.969 118.410 120.570 -0.319 0.000 3.467 275 I HA 0.427 4.600 4.170 0.005 0.000 0.314 275 I C -1.052 174.946 176.117 -0.199 0.000 1.177 275 I CA -0.899 60.280 61.300 -0.202 0.000 0.943 275 I CB 1.694 39.600 38.000 -0.157 0.000 1.338 275 I HN 0.354 nan 8.210 nan 0.000 0.482 276 D N 1.820 122.128 120.400 -0.154 0.000 2.391 276 D HA 0.394 5.037 4.640 0.005 0.000 0.245 276 D C -2.084 174.094 176.300 -0.203 0.000 1.069 276 D CA -1.990 51.912 54.000 -0.163 0.000 0.831 276 D CB 2.864 43.607 40.800 -0.095 0.000 1.204 276 D HN 0.418 nan 8.370 nan 0.000 0.503 277 P HA -0.106 nan 4.420 nan 0.000 0.223 277 P C 0.392 177.561 177.300 -0.217 0.000 1.144 277 P CA 0.885 63.645 63.100 -0.568 0.000 0.783 277 P CB 0.593 31.417 31.700 -1.460 0.000 0.771 278 D N -0.894 119.480 120.400 -0.043 0.000 2.354 278 D HA 0.002 4.644 4.640 0.005 0.000 0.209 278 D C 1.490 177.847 176.300 0.095 0.000 1.015 278 D CA 1.199 55.295 54.000 0.159 0.000 0.867 278 D CB 0.136 41.059 40.800 0.205 0.000 0.933 278 D HN 0.340 nan 8.370 nan 0.000 0.520 279 T N -2.028 112.543 114.554 0.028 0.000 3.043 279 T HA 0.219 4.572 4.350 0.005 0.000 0.272 279 T C 0.845 175.556 174.700 0.019 0.000 0.990 279 T CA -0.436 61.681 62.100 0.028 0.000 0.897 279 T CB 0.244 69.122 68.868 0.016 0.000 1.111 279 T HN 0.015 nan 8.240 nan 0.000 0.529 280 I N 2.500 123.071 120.570 0.001 0.000 2.815 280 I HA 0.163 4.336 4.170 0.005 0.000 0.291 280 I C 0.075 176.219 176.117 0.045 0.000 1.209 280 I CA -0.147 61.158 61.300 0.008 0.000 1.431 280 I CB 0.522 38.506 38.000 -0.027 0.000 1.351 280 I HN 0.245 nan 8.210 nan 0.000 0.585 281 N N 6.022 124.768 118.700 0.077 0.000 2.420 281 N HA 0.218 4.961 4.740 0.005 0.000 0.249 281 N C 0.128 175.695 175.510 0.096 0.000 1.033 281 N CA -0.584 52.513 53.050 0.078 0.000 0.944 281 N CB 0.546 39.077 38.487 0.074 0.000 1.113 281 N HN 0.551 nan 8.380 nan 0.000 0.502 282 R N 1.873 122.420 120.500 0.077 0.000 2.391 282 R HA 0.025 4.368 4.340 0.005 0.000 0.249 282 R C -0.236 176.133 176.300 0.115 0.000 0.957 282 R CA 0.128 56.285 56.100 0.096 0.000 1.093 282 R CB 0.066 30.407 30.300 0.069 0.000 1.156 282 R HN 0.627 nan 8.270 nan 0.000 0.526 283 E N 1.175 121.437 120.200 0.104 0.000 2.200 283 E HA 0.058 4.411 4.350 0.005 0.000 0.283 283 E C -1.128 175.569 176.600 0.162 0.000 1.015 283 E CA -0.597 55.874 56.400 0.118 0.000 0.819 283 E CB 0.636 30.376 29.700 0.067 0.000 1.081 283 E HN -0.051 nan 8.360 nan 0.000 0.397 284 F N 3.953 123.948 119.950 0.075 0.000 2.443 284 F HA 0.387 4.916 4.527 0.005 0.000 0.353 284 F C 1.216 177.066 175.800 0.083 0.000 1.101 284 F CA 1.344 59.399 58.000 0.092 0.000 1.226 284 F CB 0.912 39.958 39.000 0.076 0.000 1.140 284 F HN 0.701 nan 8.300 nan 0.000 0.557 285 G N 3.307 111.835 108.800 -0.453 0.000 2.195 285 G HA2 -0.281 3.682 3.960 0.005 0.000 0.224 285 G HA3 -0.281 3.682 3.960 0.005 0.000 0.224 285 G C 0.738 175.586 174.900 -0.086 0.000 0.990 285 G CA 0.353 45.340 45.100 -0.189 0.000 0.639 285 G HN 1.460 nan 8.290 nan 0.000 0.514 286 V N -2.645 117.214 119.914 -0.091 0.000 2.809 286 V HA 0.343 4.466 4.120 0.005 0.000 0.256 286 V C 1.138 177.067 176.094 -0.275 0.000 1.080 286 V CA 0.985 63.180 62.300 -0.175 0.000 1.102 286 V CB -0.696 30.983 31.823 -0.240 0.000 0.705 286 V HN 0.406 nan 8.190 nan 0.000 0.475 287 Y N 1.171 121.422 120.300 -0.082 0.000 2.360 287 Y HA 0.538 5.091 4.550 0.005 0.000 0.337 287 Y C -1.247 174.620 175.900 -0.055 0.000 1.039 287 Y CA -2.325 55.749 58.100 -0.043 0.000 1.109 287 Y CB 1.684 40.133 38.460 -0.018 0.000 1.201 287 Y HN -0.102 nan 8.280 nan 0.000 0.458 288 P HA -0.148 nan 4.420 nan 0.000 0.220 288 P C 0.247 177.592 177.300 0.075 0.000 1.148 288 P CA 1.439 64.582 63.100 0.071 0.000 0.803 288 P CB 0.464 32.199 31.700 0.059 0.000 0.782 289 E N 0.066 120.329 120.200 0.105 0.000 2.204 289 E HA -0.139 4.214 4.350 0.005 0.000 0.194 289 E C 1.683 178.342 176.600 0.099 0.000 0.989 289 E CA 0.836 57.289 56.400 0.087 0.000 0.824 289 E CB -0.811 28.940 29.700 0.085 0.000 0.756 289 E HN 0.233 nan 8.360 nan 0.000 0.477 290 D N 0.802 121.216 120.400 0.023 0.000 2.127 290 D HA -0.233 4.410 4.640 0.005 0.000 0.190 290 D C 1.869 178.180 176.300 0.018 0.000 1.000 290 D CA 1.567 55.469 54.000 -0.162 0.000 0.839 290 D CB -0.120 40.269 40.800 -0.684 0.000 0.955 290 D HN 0.340 nan 8.370 nan 0.000 0.446 291 E N -0.127 120.124 120.200 0.085 0.000 2.140 291 E HA -0.077 4.275 4.350 0.005 0.000 0.191 291 E C 2.001 178.751 176.600 0.250 0.000 0.973 291 E CA 0.829 57.433 56.400 0.340 0.000 0.829 291 E CB 0.157 30.072 29.700 0.359 0.000 0.781 291 E HN 0.218 nan 8.360 nan 0.000 0.466 292 S N 0.297 116.085 115.700 0.147 0.000 2.383 292 S HA -0.146 4.327 4.470 0.005 0.000 0.227 292 S C 1.654 176.301 174.600 0.079 0.000 1.026 292 S CA 1.381 59.638 58.200 0.096 0.000 0.981 292 S CB -0.619 62.616 63.200 0.058 0.000 0.818 292 S HN 0.302 nan 8.310 nan 0.000 0.472 293 N N 1.246 120.005 118.700 0.098 0.000 2.223 293 N HA 0.070 4.813 4.740 0.005 0.000 0.185 293 N C 1.685 177.267 175.510 0.119 0.000 1.016 293 N CA 1.268 54.355 53.050 0.062 0.000 0.863 293 N CB -0.298 38.257 38.487 0.114 0.000 0.983 293 N HN 0.396 nan 8.380 nan 0.000 0.429 294 L N 0.555 121.890 121.223 0.187 0.000 2.044 294 L HA -0.056 4.287 4.340 0.005 0.000 0.205 294 L C 2.262 179.128 176.870 -0.007 0.000 1.075 294 L CA 0.972 55.912 54.840 0.167 0.000 0.747 294 L CB -0.332 41.917 42.059 0.317 0.000 0.903 294 L HN 0.099 nan 8.230 nan 0.000 0.435 295 R N 0.216 120.692 120.500 -0.039 0.000 2.152 295 R HA -0.088 4.255 4.340 0.005 0.000 0.232 295 R C 2.374 178.619 176.300 -0.093 0.000 1.117 295 R CA 1.064 57.085 56.100 -0.132 0.000 0.981 295 R CB -0.399 29.861 30.300 -0.066 0.000 0.870 295 R HN 0.347 nan 8.270 nan 0.000 0.451 296 A N 0.761 123.557 122.820 -0.041 0.000 1.933 296 A HA -0.187 4.136 4.320 0.005 0.000 0.218 296 A C 1.883 179.421 177.584 -0.077 0.000 1.175 296 A CA 1.046 53.052 52.037 -0.052 0.000 0.628 296 A CB -0.462 18.526 19.000 -0.020 0.000 0.814 296 A HN 0.381 nan 8.150 nan 0.000 0.444 297 F N 0.382 120.177 119.950 -0.258 0.000 2.149 297 F HA -0.001 4.528 4.527 0.004 0.000 0.294 297 F C 1.868 177.580 175.800 -0.146 0.000 1.095 297 F CA 1.412 59.219 58.000 -0.321 0.000 1.276 297 F CB -0.248 38.219 39.000 -0.887 0.000 1.023 297 F HN 0.119 nan 8.300 nan 0.000 0.480 298 L N 0.840 122.008 121.223 -0.091 0.000 2.012 298 L HA -0.242 4.101 4.340 0.005 0.000 0.210 298 L C 2.615 179.318 176.870 -0.279 0.000 1.073 298 L CA 2.091 56.809 54.840 -0.204 0.000 0.748 298 L CB -1.239 40.656 42.059 -0.273 0.000 0.891 298 L HN 0.323 nan 8.230 nan 0.000 0.431 299 E N 0.290 120.343 120.200 -0.244 0.000 2.209 299 E HA -0.297 4.056 4.350 0.005 0.000 0.196 299 E C 1.886 178.310 176.600 -0.294 0.000 0.993 299 E CA 1.580 57.845 56.400 -0.225 0.000 0.819 299 E CB -0.149 29.447 29.700 -0.173 0.000 0.745 299 E HN 0.500 nan 8.360 nan 0.000 0.477 300 E N 0.114 120.066 120.200 -0.413 0.000 2.127 300 E HA -0.056 4.297 4.350 0.005 0.000 0.191 300 E C 1.048 177.138 176.600 -0.849 0.000 0.964 300 E CA 0.947 56.962 56.400 -0.642 0.000 0.832 300 E CB -0.063 29.155 29.700 -0.802 0.000 0.790 300 E HN 0.459 nan 8.360 nan 0.000 0.465 301 Y N -1.084 118.865 120.300 -0.584 0.000 2.498 301 Y HA 0.425 4.977 4.550 0.004 0.000 0.259 301 Y C 0.601 176.305 175.900 -0.326 0.000 1.086 301 Y CA 0.118 57.891 58.100 -0.544 0.000 1.287 301 Y CB 0.721 38.673 38.460 -0.846 0.000 1.146 301 Y HN -0.094 nan 8.280 nan 0.000 0.523 302 M N 1.549 121.046 119.600 -0.172 0.000 2.850 302 M HA 0.225 4.708 4.480 0.005 0.000 0.288 302 M C -2.204 174.030 176.300 -0.109 0.000 1.450 302 M CA -1.173 54.117 55.300 -0.016 0.000 0.555 302 M CB 1.506 34.105 32.600 -0.002 0.000 1.507 302 M HN -0.185 nan 8.290 nan 0.000 0.415 303 P HA -0.121 nan 4.420 nan 0.000 0.219 303 P C 1.174 178.439 177.300 -0.058 0.000 1.146 303 P CA 1.530 64.571 63.100 -0.099 0.000 0.808 303 P CB 0.155 31.798 31.700 -0.094 0.000 0.779 304 G N -0.481 108.361 108.800 0.070 0.000 2.920 304 G HA2 0.175 4.138 3.960 0.005 0.000 0.208 304 G HA3 0.175 4.138 3.960 0.005 0.000 0.208 304 G C 1.129 175.956 174.900 -0.121 0.000 1.159 304 G CA 0.463 45.647 45.100 0.140 0.000 0.784 304 G HN 0.416 nan 8.290 nan 0.000 0.535 305 A N 0.197 122.689 122.820 -0.547 0.000 2.793 305 A HA 0.384 4.707 4.320 0.005 0.000 0.301 305 A C 0.622 177.983 177.584 -0.371 0.000 1.172 305 A CA -0.498 51.120 52.037 -0.698 0.000 0.973 305 A CB -0.387 17.848 19.000 -1.276 0.000 1.164 305 A HN 0.311 nan 8.150 nan 0.000 0.542 306 N N 0.234 118.787 118.700 -0.245 0.000 2.480 306 N HA 0.227 4.969 4.740 0.005 0.000 0.281 306 N C 0.726 176.198 175.510 -0.063 0.000 1.381 306 N CA 0.101 53.012 53.050 -0.232 0.000 0.903 306 N CB 0.320 38.676 38.487 -0.217 0.000 1.274 306 N HN 0.431 nan 8.380 nan 0.000 0.505 307 G N 0.127 108.944 108.800 0.028 0.000 2.504 307 G HA2 0.030 3.993 3.960 0.005 0.000 0.257 307 G HA3 0.030 3.993 3.960 0.005 0.000 0.257 307 G C -0.249 174.757 174.900 0.176 0.000 1.451 307 G CA -0.335 44.814 45.100 0.081 0.000 1.059 307 G HN 0.381 nan 8.290 nan 0.000 0.550 308 E N -0.942 119.332 120.200 0.123 0.000 2.413 308 E HA 0.077 4.430 4.350 0.005 0.000 0.263 308 E C -0.395 176.268 176.600 0.105 0.000 1.015 308 E CA -0.546 55.921 56.400 0.111 0.000 0.916 308 E CB 0.567 30.300 29.700 0.054 0.000 0.947 308 E HN 0.217 nan 8.360 nan 0.000 0.440 309 L N 4.936 126.188 121.223 0.049 0.000 2.433 309 L HA 0.066 4.409 4.340 0.005 0.000 0.275 309 L C 0.477 177.245 176.870 -0.169 0.000 1.128 309 L CA 0.728 55.455 54.840 -0.187 0.000 0.875 309 L CB 0.477 42.445 42.059 -0.150 0.000 1.171 309 L HN 0.563 nan 8.230 nan 0.000 0.463 310 K N 4.261 124.535 120.400 -0.210 0.000 2.242 310 K HA 0.186 4.509 4.320 0.005 0.000 0.200 310 K C 0.336 176.816 176.600 -0.201 0.000 1.050 310 K CA 0.283 56.482 56.287 -0.147 0.000 0.981 310 K CB 0.391 32.835 32.500 -0.093 0.000 0.795 310 K HN 0.607 nan 8.250 nan 0.000 0.477 311 R N -0.466 119.877 120.500 -0.262 0.000 2.664 311 R HA 0.338 4.681 4.340 0.005 0.000 0.266 311 R C -1.803 174.289 176.300 -0.347 0.000 1.046 311 R CA -0.569 55.360 56.100 -0.286 0.000 0.885 311 R CB 1.709 31.749 30.300 -0.433 0.000 1.254 311 R HN 0.144 nan 8.270 nan 0.000 0.465 312 G N 0.660 109.222 108.800 -0.397 0.000 2.612 312 G HA2 0.791 4.754 3.960 0.005 0.000 0.298 312 G HA3 0.791 4.754 3.960 0.005 0.000 0.298 312 G C -1.762 173.062 174.900 -0.127 0.000 1.336 312 G CA -0.247 44.439 45.100 -0.690 0.000 0.953 312 G HN 0.700 nan 8.290 nan 0.000 0.482 313 A N -0.155 122.707 122.820 0.070 0.000 2.539 313 A HA 0.837 5.160 4.320 0.005 0.000 0.296 313 A C -1.410 176.340 177.584 0.276 0.000 1.073 313 A CA -0.589 51.568 52.037 0.200 0.000 0.700 313 A CB 2.047 21.147 19.000 0.167 0.000 1.296 313 A HN 1.356 nan 8.150 nan 0.000 0.405 314 V N 0.520 120.596 119.914 0.270 0.000 2.531 314 V HA 0.639 4.762 4.120 0.005 0.000 0.301 314 V C -0.132 176.077 176.094 0.193 0.000 1.034 314 V CA -0.419 62.007 62.300 0.210 0.000 0.865 314 V CB 0.915 32.854 31.823 0.194 0.000 0.995 314 V HN 1.475 nan 8.190 nan 0.000 0.424 315 C N 6.025 125.358 119.300 0.054 0.000 3.318 315 C HA 0.858 5.321 4.460 0.005 0.000 0.329 315 C C -0.957 174.042 174.990 0.015 0.000 1.449 315 C CA -0.685 58.351 59.018 0.030 0.000 1.397 315 C CB 1.956 29.545 27.740 -0.251 0.000 1.810 315 C HN 0.881 nan 8.230 nan 0.000 0.449 316 M N 2.606 122.248 119.600 0.069 0.000 2.465 316 M HA 0.534 5.017 4.480 0.005 0.000 0.316 316 M C -1.513 174.934 176.300 0.245 0.000 1.121 316 M CA -0.356 54.983 55.300 0.065 0.000 0.934 316 M CB 1.911 34.522 32.600 0.019 0.000 1.692 316 M HN 0.619 nan 8.290 nan 0.000 0.444 317 Y N 0.188 120.531 120.300 0.071 0.000 2.496 317 Y HA 0.584 5.137 4.550 0.005 0.000 0.331 317 Y C 0.165 176.141 175.900 0.126 0.000 1.140 317 Y CA -1.654 56.505 58.100 0.098 0.000 1.166 317 Y CB 1.971 40.464 38.460 0.055 0.000 1.249 317 Y HN 0.487 nan 8.280 nan 0.000 0.479 318 T N 3.315 118.044 114.554 0.292 0.000 2.934 318 T HA 0.368 4.721 4.350 0.005 0.000 0.328 318 T C -0.454 174.358 174.700 0.187 0.000 1.068 318 T CA -0.938 61.284 62.100 0.203 0.000 1.018 318 T CB 0.296 69.255 68.868 0.152 0.000 1.009 318 T HN 0.313 nan 8.240 nan 0.000 0.471 319 K N 2.312 122.846 120.400 0.223 0.000 2.118 319 K HA 0.615 4.938 4.320 0.005 0.000 0.267 319 K C 0.714 177.379 176.600 0.108 0.000 0.991 319 K CA -0.791 55.593 56.287 0.162 0.000 0.916 319 K CB 1.089 33.692 32.500 0.171 0.000 1.041 319 K HN 0.610 nan 8.250 nan 0.000 0.455 320 T N -1.252 113.345 114.554 0.072 0.000 2.936 320 T HA 0.279 4.632 4.350 0.005 0.000 0.282 320 T C 1.425 176.143 174.700 0.031 0.000 1.003 320 T CA -0.922 61.206 62.100 0.046 0.000 1.005 320 T CB 0.637 69.533 68.868 0.045 0.000 1.097 320 T HN 0.420 nan 8.240 nan 0.000 0.532 321 L N 0.617 121.852 121.223 0.020 0.000 2.131 321 L HA -0.031 4.312 4.340 0.005 0.000 0.210 321 L C 1.887 178.745 176.870 -0.021 0.000 1.092 321 L CA 1.597 56.441 54.840 0.007 0.000 0.759 321 L CB -0.502 41.562 42.059 0.009 0.000 0.903 321 L HN 0.821 nan 8.230 nan 0.000 0.435 322 D N -1.795 118.586 120.400 -0.033 0.000 2.369 322 D HA -0.053 4.590 4.640 0.005 0.000 0.211 322 D C 0.485 176.609 176.300 -0.294 0.000 1.077 322 D CA -0.138 53.800 54.000 -0.104 0.000 0.842 322 D CB -0.054 40.742 40.800 -0.007 0.000 0.947 322 D HN 0.232 nan 8.370 nan 0.000 0.509 323 E N -0.393 119.719 120.200 -0.146 0.000 2.971 323 E HA -0.209 4.143 4.350 0.005 0.000 0.278 323 E C -0.451 176.132 176.600 -0.029 0.000 1.009 323 E CA 0.677 57.025 56.400 -0.086 0.000 0.862 323 E CB -1.254 28.373 29.700 -0.120 0.000 1.436 323 E HN 0.571 nan 8.360 nan 0.000 0.434 324 H N -0.852 118.317 119.070 0.165 0.000 2.567 324 H HA 0.359 4.918 4.556 0.005 0.000 0.345 324 H C 0.701 176.124 175.328 0.159 0.000 1.169 324 H CA -0.594 55.543 56.048 0.148 0.000 1.227 324 H CB 0.500 30.317 29.762 0.090 0.000 1.607 324 H HN -0.140 nan 8.280 nan 0.000 0.534 325 F N 0.357 120.454 119.950 0.246 0.000 2.426 325 F HA 0.252 4.782 4.527 0.005 0.000 0.309 325 F C 0.965 176.677 175.800 -0.147 0.000 1.246 325 F CA -0.602 57.210 58.000 -0.313 0.000 1.229 325 F CB 0.066 38.512 39.000 -0.922 0.000 1.255 325 F HN 0.224 nan 8.300 nan 0.000 0.558 326 I N 2.300 122.775 120.570 -0.158 0.000 2.439 326 I HA 0.371 4.544 4.170 0.005 0.000 0.283 326 I C -1.012 175.038 176.117 -0.113 0.000 1.023 326 I CA -0.095 61.166 61.300 -0.064 0.000 1.100 326 I CB 1.172 39.123 38.000 -0.080 0.000 1.238 326 I HN 0.305 nan 8.210 nan 0.000 0.445 327 I N 5.656 126.227 120.570 0.001 0.000 2.531 327 I HA 0.471 4.644 4.170 0.005 0.000 0.283 327 I C -1.197 174.948 176.117 0.047 0.000 1.083 327 I CA -0.199 61.102 61.300 0.002 0.000 1.071 327 I CB 1.633 39.611 38.000 -0.036 0.000 1.210 327 I HN 0.487 nan 8.210 nan 0.000 0.450 328 D N 4.609 125.023 120.400 0.023 0.000 2.764 328 D HA 0.426 5.068 4.640 0.005 0.000 0.293 328 D C -1.318 174.995 176.300 0.022 0.000 1.287 328 D CA -0.406 53.609 54.000 0.025 0.000 0.768 328 D CB 1.818 42.628 40.800 0.018 0.000 1.288 328 D HN 0.208 nan 8.370 nan 0.000 0.426 329 L N 1.521 122.762 121.223 0.030 0.000 2.418 329 L HA 0.250 4.593 4.340 0.005 0.000 0.265 329 L C 0.853 177.768 176.870 0.075 0.000 1.143 329 L CA -0.655 54.218 54.840 0.055 0.000 0.809 329 L CB 0.663 42.754 42.059 0.053 0.000 1.124 329 L HN 0.441 nan 8.230 nan 0.000 0.456 330 H N 4.909 123.985 119.070 0.011 0.000 2.964 330 H HA 0.019 4.578 4.556 0.005 0.000 0.328 330 H C -1.717 173.603 175.328 -0.013 0.000 1.030 330 H CA -1.470 54.586 56.048 0.013 0.000 1.445 330 H CB 1.368 31.168 29.762 0.064 0.000 1.449 330 H HN 0.350 nan 8.280 nan 0.000 0.581 331 P HA -0.129 nan 4.420 nan 0.000 0.221 331 P C 0.237 177.589 177.300 0.086 0.000 1.145 331 P CA 1.375 64.514 63.100 0.064 0.000 0.795 331 P CB 0.385 32.069 31.700 -0.027 0.000 0.775 332 E N -1.959 118.355 120.200 0.190 0.000 2.489 332 E HA 0.061 4.414 4.350 0.005 0.000 0.204 332 E C 0.065 176.241 176.600 -0.706 0.000 1.006 332 E CA 0.029 56.255 56.400 -0.290 0.000 0.936 332 E CB 0.178 29.614 29.700 -0.440 0.000 1.002 332 E HN 0.450 nan 8.360 nan 0.000 0.488 333 H N 0.188 119.238 119.070 -0.033 0.000 3.092 333 H HA 0.101 4.659 4.556 0.005 0.000 0.308 333 H C 0.511 175.835 175.328 -0.007 0.000 1.047 333 H CA -0.407 55.582 56.048 -0.100 0.000 1.466 333 H CB 1.550 31.143 29.762 -0.282 0.000 1.597 333 H HN 0.028 nan 8.280 nan 0.000 0.512 334 S N 1.665 117.415 115.700 0.084 0.000 2.547 334 S HA -0.159 4.314 4.470 0.005 0.000 0.235 334 S C 1.127 175.765 174.600 0.063 0.000 0.980 334 S CA 0.761 59.000 58.200 0.065 0.000 0.941 334 S CB -0.137 63.087 63.200 0.040 0.000 0.763 334 S HN 0.604 nan 8.310 nan 0.000 0.532 335 N N 0.866 119.609 118.700 0.070 0.000 2.268 335 N HA 0.143 4.886 4.740 0.005 0.000 0.204 335 N C -0.477 175.051 175.510 0.030 0.000 1.124 335 N CA -0.220 52.857 53.050 0.044 0.000 0.838 335 N CB 0.171 38.679 38.487 0.036 0.000 0.994 335 N HN 0.324 nan 8.380 nan 0.000 0.489 336 V N 0.760 120.706 119.914 0.054 0.000 2.531 336 V HA 0.420 4.543 4.120 0.005 0.000 0.301 336 V C -0.540 175.594 176.094 0.066 0.000 1.034 336 V CA -0.930 61.393 62.300 0.038 0.000 0.865 336 V CB 2.136 33.974 31.823 0.024 0.000 0.995 336 V HN -0.077 nan 8.190 nan 0.000 0.424 337 V N 5.614 125.546 119.914 0.030 0.000 2.513 337 V HA 0.566 4.689 4.120 0.005 0.000 0.299 337 V C -0.394 175.709 176.094 0.015 0.000 1.035 337 V CA -0.610 61.705 62.300 0.026 0.000 0.889 337 V CB 1.928 33.756 31.823 0.009 0.000 0.988 337 V HN 0.582 nan 8.190 nan 0.000 0.440 338 I N 3.474 124.052 120.570 0.015 0.000 2.404 338 I HA 0.736 4.909 4.170 0.005 0.000 0.293 338 I C 0.208 176.336 176.117 0.019 0.000 0.992 338 I CA -0.601 60.703 61.300 0.006 0.000 1.149 338 I CB 1.638 39.625 38.000 -0.021 0.000 1.315 338 I HN 0.735 nan 8.210 nan 0.000 0.446 339 A N 5.191 128.045 122.820 0.057 0.000 2.410 339 A HA 0.902 5.225 4.320 0.005 0.000 0.289 339 A C -0.413 177.286 177.584 0.192 0.000 1.200 339 A CA -0.303 51.819 52.037 0.142 0.000 0.751 339 A CB 1.099 20.213 19.000 0.191 0.000 1.161 339 A HN 0.926 nan 8.150 nan 0.000 0.459 340 A N 0.898 123.686 122.820 -0.052 0.000 2.588 340 A HA 0.839 5.162 4.320 0.005 0.000 0.290 340 A C 0.709 178.051 177.584 -0.403 0.000 1.136 340 A CA -0.044 51.947 52.037 -0.076 0.000 0.681 340 A CB 0.226 19.224 19.000 -0.003 0.000 1.282 340 A HN 2.559 nan 8.150 nan 0.000 0.421 341 G N -1.104 107.606 108.800 -0.149 0.000 2.323 341 G HA2 -0.222 3.741 3.960 0.005 0.000 0.292 341 G HA3 -0.222 3.741 3.960 0.005 0.000 0.292 341 G C 0.205 174.986 174.900 -0.198 0.000 1.040 341 G CA 0.754 45.788 45.100 -0.111 0.000 0.942 341 G HN 0.980 nan 8.290 nan 0.000 0.506 342 F N 0.935 120.859 119.950 -0.043 0.000 2.722 342 F HA 0.112 4.642 4.527 0.005 0.000 0.298 342 F C 2.027 177.827 175.800 -0.001 0.000 1.175 342 F CA 0.970 58.832 58.000 -0.230 0.000 1.462 342 F CB 0.036 38.729 39.000 -0.512 0.000 1.111 342 F HN 0.362 nan 8.300 nan 0.000 0.592 343 S N 0.296 116.089 115.700 0.156 0.000 3.486 343 S HA -0.206 4.267 4.470 0.005 0.000 0.371 343 S C 1.584 176.189 174.600 0.008 0.000 1.001 343 S CA 0.620 58.906 58.200 0.143 0.000 1.164 343 S CB -1.900 61.429 63.200 0.217 0.000 0.911 343 S HN 1.045 nan 8.310 nan 0.000 0.472 344 G N 0.592 109.250 108.800 -0.237 0.000 2.184 344 G HA2 -0.334 3.629 3.960 0.005 0.000 0.264 344 G HA3 -0.334 3.629 3.960 0.005 0.000 0.264 344 G C -0.072 174.675 174.900 -0.254 0.000 0.975 344 G CA 1.031 45.580 45.100 -0.918 0.000 0.642 344 G HN 1.561 nan 8.290 nan 0.000 0.536 345 H N -3.732 115.350 119.070 0.020 0.000 2.904 345 H HA 0.534 5.093 4.556 0.005 0.000 0.242 345 H C 1.577 177.190 175.328 0.476 0.000 1.193 345 H CA 0.489 56.655 56.048 0.197 0.000 0.946 345 H CB 0.215 30.130 29.762 0.256 0.000 2.135 345 H HN 0.317 nan 8.280 nan 0.000 0.652 346 G N -0.155 108.728 108.800 0.139 0.000 2.838 346 G HA2 -0.108 3.854 3.960 0.005 0.000 0.210 346 G HA3 -0.108 3.854 3.960 0.005 0.000 0.210 346 G C 0.948 175.828 174.900 -0.032 0.000 1.153 346 G CA -0.053 45.041 45.100 -0.009 0.000 0.778 346 G HN 0.376 nan 8.290 nan 0.000 0.539 347 F N 2.847 122.770 119.950 -0.046 0.000 2.126 347 F HA -0.130 4.400 4.527 0.004 0.000 0.299 347 F C 2.841 178.662 175.800 0.036 0.000 1.096 347 F CA 2.033 60.006 58.000 -0.046 0.000 1.255 347 F CB 0.125 39.090 39.000 -0.058 0.000 0.997 347 F HN 0.232 nan 8.300 nan 0.000 0.479 348 K N -0.894 119.529 120.400 0.038 0.000 2.218 348 K HA -0.222 4.101 4.320 0.005 0.000 0.205 348 K C 1.529 178.074 176.600 -0.093 0.000 1.046 348 K CA 2.026 58.281 56.287 -0.053 0.000 0.933 348 K CB -1.016 31.321 32.500 -0.272 0.000 0.728 348 K HN 0.321 nan 8.250 nan 0.000 0.454 349 F N 2.130 122.102 119.950 0.037 0.000 2.776 349 F HA 0.079 4.609 4.527 0.005 0.000 0.300 349 F C 2.453 178.112 175.800 -0.234 0.000 1.116 349 F CA 0.417 58.387 58.000 -0.051 0.000 1.375 349 F CB 0.069 39.081 39.000 0.019 0.000 1.109 349 F HN 0.123 nan 8.300 nan 0.000 0.585 350 S N 0.093 115.670 115.700 -0.205 0.000 2.387 350 S HA -0.284 4.188 4.470 0.005 0.000 0.230 350 S C 2.267 176.659 174.600 -0.346 0.000 1.035 350 S CA 1.628 59.606 58.200 -0.370 0.000 1.014 350 S CB -1.203 61.634 63.200 -0.604 0.000 0.836 350 S HN 0.459 nan 8.310 nan 0.000 0.466 351 S N 2.155 117.526 115.700 -0.548 0.000 2.356 351 S HA 0.033 4.506 4.470 0.005 0.000 0.223 351 S C 2.145 176.477 174.600 -0.447 0.000 1.032 351 S CA 1.030 58.784 58.200 -0.742 0.000 1.005 351 S CB -1.655 60.549 63.200 -1.660 0.000 0.867 351 S HN 0.701 nan 8.310 nan 0.000 0.449 352 G N 1.207 109.795 108.800 -0.353 0.000 2.408 352 G HA2 -0.073 3.890 3.960 0.005 0.000 0.217 352 G HA3 -0.073 3.890 3.960 0.005 0.000 0.217 352 G C 1.447 176.188 174.900 -0.265 0.000 1.150 352 G CA 0.878 45.841 45.100 -0.229 0.000 0.776 352 G HN 0.477 nan 8.290 nan 0.000 0.542 353 V N 1.595 121.373 119.914 -0.228 0.000 2.407 353 V HA -0.062 4.061 4.120 0.005 0.000 0.248 353 V C 3.121 179.080 176.094 -0.225 0.000 1.055 353 V CA 1.849 64.014 62.300 -0.225 0.000 1.049 353 V CB -0.943 30.741 31.823 -0.232 0.000 0.662 353 V HN 0.429 nan 8.190 nan 0.000 0.455 354 G N -0.555 108.091 108.800 -0.255 0.000 2.440 354 G HA2 -0.312 3.651 3.960 0.005 0.000 0.218 354 G HA3 -0.312 3.651 3.960 0.005 0.000 0.218 354 G C 1.530 176.316 174.900 -0.189 0.000 1.154 354 G CA 1.023 45.979 45.100 -0.240 0.000 0.767 354 G HN 0.586 nan 8.290 nan 0.000 0.552 355 E N -0.147 119.939 120.200 -0.190 0.000 2.072 355 E HA -0.087 4.265 4.350 0.005 0.000 0.191 355 E C 2.624 179.146 176.600 -0.130 0.000 0.985 355 E CA 0.978 57.300 56.400 -0.129 0.000 0.801 355 E CB -0.068 29.581 29.700 -0.084 0.000 0.750 355 E HN 0.245 nan 8.360 nan 0.000 0.452 356 V N 1.342 121.120 119.914 -0.226 0.000 2.343 356 V HA -0.264 3.859 4.120 0.005 0.000 0.247 356 V C 2.433 178.473 176.094 -0.090 0.000 1.051 356 V CA 1.504 63.695 62.300 -0.183 0.000 1.036 356 V CB -0.430 31.246 31.823 -0.246 0.000 0.654 356 V HN 0.348 nan 8.190 nan 0.000 0.451 357 L N -0.198 120.965 121.223 -0.099 0.000 2.083 357 L HA -0.163 4.180 4.340 0.005 0.000 0.209 357 L C 2.706 179.542 176.870 -0.056 0.000 1.083 357 L CA 1.777 56.577 54.840 -0.066 0.000 0.752 357 L CB -0.702 41.312 42.059 -0.076 0.000 0.899 357 L HN 0.383 nan 8.230 nan 0.000 0.433 358 S N -0.486 115.172 115.700 -0.071 0.000 2.368 358 S HA -0.230 4.243 4.470 0.005 0.000 0.225 358 S C 1.986 176.564 174.600 -0.035 0.000 1.030 358 S CA 1.430 59.594 58.200 -0.060 0.000 0.999 358 S CB -0.049 63.104 63.200 -0.077 0.000 0.844 358 S HN 0.446 nan 8.310 nan 0.000 0.459 359 Q N 0.196 119.982 119.800 -0.024 0.000 2.079 359 Q HA -0.008 4.335 4.340 0.005 0.000 0.200 359 Q C 2.328 178.330 176.000 0.002 0.000 0.974 359 Q CA 1.488 57.290 55.803 -0.001 0.000 0.840 359 Q CB -0.285 28.469 28.738 0.027 0.000 0.898 359 Q HN 0.510 nan 8.270 nan 0.000 0.430 360 L N 0.041 121.263 121.223 -0.001 0.000 2.046 360 L HA -0.179 4.164 4.340 0.005 0.000 0.208 360 L C 2.467 179.340 176.870 0.005 0.000 1.077 360 L CA 0.970 55.813 54.840 0.006 0.000 0.747 360 L CB -0.524 41.538 42.059 0.005 0.000 0.896 360 L HN 0.226 nan 8.230 nan 0.000 0.432 361 A N -0.160 122.658 122.820 -0.004 0.000 1.930 361 A HA -0.096 4.227 4.320 0.005 0.000 0.217 361 A C 2.181 179.767 177.584 0.003 0.000 1.175 361 A CA 1.223 53.259 52.037 -0.001 0.000 0.627 361 A CB -0.450 18.542 19.000 -0.013 0.000 0.815 361 A HN 0.371 nan 8.150 nan 0.000 0.443 362 L N -0.871 120.351 121.223 -0.002 0.000 2.209 362 L HA -0.014 4.329 4.340 0.005 0.000 0.207 362 L C 2.393 179.266 176.870 0.006 0.000 1.094 362 L CA 1.622 56.462 54.840 0.001 0.000 0.790 362 L CB -0.136 41.919 42.059 -0.007 0.000 0.932 362 L HN 0.622 nan 8.230 nan 0.000 0.447 363 T N -5.657 108.901 114.554 0.007 0.000 3.016 363 T HA 0.287 4.640 4.350 0.005 0.000 0.271 363 T C 1.371 176.078 174.700 0.012 0.000 0.968 363 T CA 0.482 62.588 62.100 0.009 0.000 0.891 363 T CB 1.051 69.924 68.868 0.008 0.000 1.149 363 T HN 0.318 nan 8.240 nan 0.000 0.524 364 G N 1.539 110.348 108.800 0.014 0.000 2.184 364 G HA2 -0.238 3.725 3.960 0.005 0.000 0.264 364 G HA3 -0.238 3.725 3.960 0.005 0.000 0.264 364 G C -0.062 174.848 174.900 0.017 0.000 0.975 364 G CA 0.658 45.768 45.100 0.017 0.000 0.642 364 G HN 0.773 nan 8.290 nan 0.000 0.536 365 K N -1.413 118.998 120.400 0.017 0.000 2.430 365 K HA 0.781 5.104 4.320 0.005 0.000 0.268 365 K C -0.915 175.704 176.600 0.031 0.000 1.043 365 K CA -0.321 55.979 56.287 0.021 0.000 0.899 365 K CB 2.090 34.599 32.500 0.016 0.000 1.472 365 K HN 0.185 nan 8.250 nan 0.000 0.451 366 T N -0.328 114.253 114.554 0.045 0.000 2.894 366 T HA 0.107 4.460 4.350 0.005 0.000 0.309 366 T C -0.064 174.686 174.700 0.083 0.000 1.208 366 T CA -0.596 61.554 62.100 0.082 0.000 1.016 366 T CB 1.441 70.373 68.868 0.107 0.000 1.192 366 T HN 0.744 nan 8.240 nan 0.000 0.491 367 E N 1.355 121.608 120.200 0.088 0.000 2.285 367 E HA -0.029 4.324 4.350 0.005 0.000 0.194 367 E C -0.192 176.378 176.600 -0.050 0.000 0.997 367 E CA 0.562 56.955 56.400 -0.012 0.000 0.845 367 E CB -0.246 29.404 29.700 -0.083 0.000 0.782 367 E HN 0.651 nan 8.360 nan 0.000 0.491 368 H N 1.126 120.195 119.070 -0.001 0.000 2.615 368 H HA 0.148 4.707 4.556 0.005 0.000 0.363 368 H C -0.445 174.883 175.328 -0.001 0.000 1.148 368 H CA -0.163 55.888 56.048 0.005 0.000 1.401 368 H CB 0.671 30.445 29.762 0.021 0.000 1.461 368 H HN 0.003 nan 8.280 nan 0.000 0.588 369 D N 2.490 122.949 120.400 0.098 0.000 2.365 369 D HA 0.043 4.686 4.640 0.005 0.000 0.237 369 D C 0.397 176.705 176.300 0.013 0.000 1.190 369 D CA -0.334 53.677 54.000 0.018 0.000 0.867 369 D CB 0.143 40.922 40.800 -0.035 0.000 1.050 369 D HN 0.642 nan 8.370 nan 0.000 0.491 370 I N 1.024 121.609 120.570 0.024 0.000 3.856 370 I HA 0.130 4.303 4.170 0.005 0.000 0.330 370 I C 1.411 177.476 176.117 -0.087 0.000 1.546 370 I CA -0.486 60.853 61.300 0.064 0.000 1.132 370 I CB 0.177 38.303 38.000 0.210 0.000 1.157 370 I HN 0.129 nan 8.210 nan 0.000 0.440 371 S N 2.713 118.316 115.700 -0.162 0.000 2.383 371 S HA -0.229 4.244 4.470 0.005 0.000 0.229 371 S C 1.953 176.375 174.600 -0.297 0.000 1.030 371 S CA 1.520 59.613 58.200 -0.178 0.000 1.002 371 S CB -0.896 62.213 63.200 -0.153 0.000 0.829 371 S HN 0.789 nan 8.310 nan 0.000 0.467 372 I N -2.712 117.519 120.570 -0.565 0.000 2.916 372 I HA 0.110 4.283 4.170 0.005 0.000 0.267 372 I C 0.874 176.564 176.117 -0.711 0.000 1.263 372 I CA 0.983 61.834 61.300 -0.748 0.000 1.471 372 I CB -0.589 36.737 38.000 -1.123 0.000 1.089 372 I HN 0.098 nan 8.210 nan 0.000 0.468 373 F N 1.235 121.069 119.950 -0.195 0.000 2.647 373 F HA 0.337 4.867 4.527 0.004 0.000 0.300 373 F C 1.415 177.165 175.800 -0.084 0.000 1.106 373 F CA -0.873 57.049 58.000 -0.131 0.000 1.313 373 F CB -0.700 38.236 39.000 -0.106 0.000 1.007 373 F HN -0.068 nan 8.300 nan 0.000 0.536 374 S N 1.249 116.957 115.700 0.013 0.000 2.546 374 S HA 0.001 4.474 4.470 0.005 0.000 0.290 374 S C 1.473 176.077 174.600 0.006 0.000 1.290 374 S CA -0.296 57.905 58.200 0.002 0.000 1.069 374 S CB 0.286 63.464 63.200 -0.037 0.000 0.846 374 S HN 0.463 nan 8.310 nan 0.000 0.495 375 I N 4.238 124.806 120.570 -0.004 0.000 3.291 375 I HA -0.027 4.146 4.170 0.005 0.000 0.279 375 I C 1.078 177.176 176.117 -0.031 0.000 1.294 375 I CA 0.894 62.180 61.300 -0.023 0.000 1.428 375 I CB -0.144 37.826 38.000 -0.051 0.000 1.070 375 I HN 0.726 nan 8.210 nan 0.000 0.478 376 N N 0.507 119.192 118.700 -0.026 0.000 2.280 376 N HA 0.041 4.784 4.740 0.005 0.000 0.192 376 N C 0.017 175.513 175.510 -0.023 0.000 1.109 376 N CA -0.345 52.688 53.050 -0.027 0.000 0.855 376 N CB 0.194 38.665 38.487 -0.026 0.000 0.974 376 N HN 0.308 nan 8.380 nan 0.000 0.482 377 R N 1.664 122.151 120.500 -0.022 0.000 2.590 377 R HA 0.130 4.473 4.340 0.005 0.000 0.274 377 R C -1.817 174.475 176.300 -0.012 0.000 1.061 377 R CA -0.978 55.109 56.100 -0.021 0.000 1.081 377 R CB 0.027 30.312 30.300 -0.025 0.000 0.984 377 R HN -0.042 nan 8.270 nan 0.000 0.448 378 P HA -0.186 nan 4.420 nan 0.000 0.218 378 P C 1.003 178.304 177.300 0.001 0.000 1.149 378 P CA 1.646 64.742 63.100 -0.006 0.000 0.817 378 P CB 0.023 31.718 31.700 -0.008 0.000 0.785 379 A N -0.630 122.194 122.820 0.007 0.000 2.125 379 A HA -0.107 4.216 4.320 0.005 0.000 0.219 379 A C 2.134 179.729 177.584 0.018 0.000 1.156 379 A CA 0.920 52.967 52.037 0.017 0.000 0.671 379 A CB -1.336 17.684 19.000 0.034 0.000 0.794 379 A HN 0.149 nan 8.150 nan 0.000 0.459 380 L N -1.537 119.695 121.223 0.015 0.000 2.162 380 L HA 0.133 4.476 4.340 0.005 0.000 0.205 380 L C 1.197 178.071 176.870 0.006 0.000 1.086 380 L CA 1.675 56.523 54.840 0.014 0.000 0.778 380 L CB -0.230 41.835 42.059 0.011 0.000 0.928 380 L HN 0.474 nan 8.230 nan 0.000 0.446 381 K N 0.629 121.029 120.400 0.001 0.000 3.200 381 K HA -0.173 4.150 4.320 0.005 0.000 0.272 381 K C -0.079 176.517 176.600 -0.006 0.000 1.150 381 K CA 0.339 56.625 56.287 -0.001 0.000 0.801 381 K CB -0.945 31.556 32.500 0.002 0.000 1.269 381 K HN 0.360 nan 8.250 nan 0.000 0.500 382 E N 1.077 121.271 120.200 -0.011 0.000 2.383 382 E HA 0.249 4.602 4.350 0.005 0.000 0.264 382 E C -0.643 175.945 176.600 -0.020 0.000 1.050 382 E CA 0.461 56.848 56.400 -0.021 0.000 0.896 382 E CB 1.546 31.227 29.700 -0.032 0.000 0.982 382 E HN 0.297 nan 8.360 nan 0.000 0.424 383 S N 2.666 118.353 115.700 -0.022 0.000 2.643 383 S HA 0.613 5.086 4.470 0.005 0.000 0.270 383 S C -1.771 172.822 174.600 -0.012 0.000 1.166 383 S CA -0.715 57.477 58.200 -0.013 0.000 0.815 383 S CB 0.651 63.848 63.200 -0.004 0.000 1.139 383 S HN 0.271 nan 8.310 nan 0.000 0.472 384 L N 2.232 123.456 121.223 0.002 0.000 2.323 384 L HA 0.668 5.011 4.340 0.005 0.000 0.265 384 L C 0.069 176.955 176.870 0.026 0.000 1.012 384 L CA -0.431 54.420 54.840 0.019 0.000 0.820 384 L CB 1.602 43.678 42.059 0.028 0.000 1.334 384 L HN 0.698 nan 8.230 nan 0.000 0.427 385 Q N 0.000 119.824 119.800 0.039 0.000 2.315 385 Q HA 0.000 4.343 4.340 0.005 0.000 0.214 385 Q CA 0.000 55.825 55.803 0.037 0.000 1.022 385 Q CB 0.000 28.765 28.738 0.045 0.000 1.108 385 Q HN 0.000 nan 8.270 nan 0.000 0.481