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 1el5_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 0.000 174.594 174.600 -0.010 0.000 1.055 1 S CA 0.000 58.190 58.200 -0.016 0.000 1.107 1 S CB 0.000 63.189 63.200 -0.018 0.000 0.593 2 T N 1.985 116.546 114.554 0.012 0.000 2.892 2 T HA 0.374 4.726 4.350 0.004 0.000 0.311 2 T C -0.655 174.012 174.700 -0.054 0.000 1.033 2 T CA -0.359 61.698 62.100 -0.071 0.000 0.991 2 T CB 0.811 69.602 68.868 -0.129 0.000 0.981 2 T HN 0.408 nan 8.240 nan 0.000 0.457 3 H N 2.531 121.494 119.070 -0.178 0.000 2.562 3 H HA 0.621 5.180 4.556 0.004 0.000 0.352 3 H C -1.090 174.056 175.328 -0.303 0.000 1.125 3 H CA -0.182 55.819 56.048 -0.078 0.000 1.379 3 H CB 0.411 30.139 29.762 -0.056 0.000 1.464 3 H HN 0.444 nan 8.280 nan 0.000 0.563 4 F N 1.523 121.208 119.950 -0.441 0.000 2.598 4 F HA 0.179 4.709 4.527 0.004 0.000 0.327 4 F C 1.076 176.647 175.800 -0.382 0.000 1.057 4 F CA -0.723 57.121 58.000 -0.260 0.000 0.957 4 F CB 1.755 40.665 39.000 -0.151 0.000 1.278 4 F HN 0.585 nan 8.300 nan 0.000 0.484 5 D N 0.172 120.600 120.400 0.046 0.000 2.123 5 D HA 0.041 4.684 4.640 0.004 0.000 0.200 5 D C -0.088 176.223 176.300 0.017 0.000 0.976 5 D CA 1.549 55.568 54.000 0.031 0.000 0.831 5 D CB 0.323 41.158 40.800 0.057 0.000 0.974 5 D HN 0.012 nan 8.370 nan 0.000 0.469 6 V N 0.842 120.781 119.914 0.042 0.000 2.808 6 V HA 0.374 4.496 4.120 0.004 0.000 0.308 6 V C -0.429 175.639 176.094 -0.043 0.000 1.099 6 V CA -0.754 61.545 62.300 -0.000 0.000 0.920 6 V CB 2.946 34.761 31.823 -0.013 0.000 1.014 6 V HN -0.121 nan 8.190 nan 0.000 0.425 7 I N 3.513 124.048 120.570 -0.060 0.000 2.433 7 I HA 0.543 4.715 4.170 0.004 0.000 0.292 7 I C -0.799 175.267 176.117 -0.084 0.000 1.001 7 I CA -0.897 60.328 61.300 -0.124 0.000 1.119 7 I CB 2.193 40.142 38.000 -0.086 0.000 1.289 7 I HN 0.288 nan 8.210 nan 0.000 0.438 8 V N 7.157 127.001 119.914 -0.117 0.000 2.384 8 V HA 0.306 4.429 4.120 0.004 0.000 0.287 8 V C -0.080 175.978 176.094 -0.060 0.000 1.020 8 V CA -0.690 61.567 62.300 -0.071 0.000 0.850 8 V CB 1.747 33.522 31.823 -0.080 0.000 0.987 8 V HN 0.363 nan 8.190 nan 0.000 0.436 9 V N 4.228 124.145 119.914 0.006 0.000 2.333 9 V HA 0.805 4.927 4.120 0.004 0.000 0.274 9 V C 0.670 176.787 176.094 0.039 0.000 1.028 9 V CA 0.334 62.653 62.300 0.031 0.000 0.851 9 V CB 0.754 32.674 31.823 0.162 0.000 1.000 9 V HN 1.251 nan 8.190 nan 0.000 0.456 10 G N 4.417 113.218 108.800 0.002 0.000 3.035 10 G HA2 0.202 4.165 3.960 0.004 0.000 0.674 10 G HA3 0.202 4.165 3.960 0.004 0.000 0.674 10 G C -0.135 174.786 174.900 0.035 0.000 1.159 10 G CA -0.306 44.818 45.100 0.041 0.000 1.098 10 G HN 1.438 nan 8.290 nan 0.000 0.473 11 A N 1.598 124.435 122.820 0.028 0.000 3.282 11 A HA 0.790 5.112 4.320 0.004 0.000 0.287 11 A C 1.349 178.954 177.584 0.036 0.000 1.366 11 A CA 1.080 53.123 52.037 0.009 0.000 1.069 11 A CB -0.159 18.827 19.000 -0.024 0.000 1.109 11 A HN 1.905 nan 8.150 nan 0.000 0.638 12 G N -0.336 108.505 108.800 0.067 0.000 2.882 12 G HA2 0.356 4.319 3.960 0.004 0.000 0.164 12 G HA3 0.356 4.319 3.960 0.004 0.000 0.164 12 G C 1.207 176.094 174.900 -0.022 0.000 1.429 12 G CA 0.625 45.755 45.100 0.050 0.000 1.059 12 G HN 0.316 nan 8.290 nan 0.000 0.581 13 S N 0.109 115.835 115.700 0.043 0.000 2.368 13 S HA -0.180 4.293 4.470 0.004 0.000 0.226 13 S C 2.427 176.937 174.600 -0.149 0.000 1.044 13 S CA 1.893 60.100 58.200 0.012 0.000 1.062 13 S CB -0.283 62.949 63.200 0.053 0.000 0.931 13 S HN 0.341 nan 8.310 nan 0.000 0.440 14 M N 0.792 120.274 119.600 -0.197 0.000 2.248 14 M HA 0.151 4.633 4.480 0.004 0.000 0.265 14 M C 2.594 178.807 176.300 -0.146 0.000 1.079 14 M CA 1.356 56.513 55.300 -0.239 0.000 1.150 14 M CB -2.140 30.286 32.600 -0.289 0.000 1.366 14 M HN 0.429 nan 8.290 nan 0.000 0.433 15 G N 0.171 108.923 108.800 -0.080 0.000 2.418 15 G HA2 -0.228 3.735 3.960 0.004 0.000 0.217 15 G HA3 -0.228 3.735 3.960 0.004 0.000 0.217 15 G C 1.592 176.445 174.900 -0.079 0.000 1.158 15 G CA 0.887 45.950 45.100 -0.062 0.000 0.771 15 G HN 0.320 nan 8.290 nan 0.000 0.545 16 M N 1.262 120.823 119.600 -0.065 0.000 2.229 16 M HA 0.275 4.758 4.480 0.004 0.000 0.264 16 M C 2.632 178.843 176.300 -0.149 0.000 1.063 16 M CA 1.339 56.610 55.300 -0.050 0.000 1.114 16 M CB -0.281 32.329 32.600 0.016 0.000 1.387 16 M HN 0.227 nan 8.290 nan 0.000 0.420 17 A N -0.449 122.215 122.820 -0.259 0.000 1.898 17 A HA 0.063 4.386 4.320 0.004 0.000 0.216 17 A C 2.332 179.694 177.584 -0.370 0.000 1.181 17 A CA 1.789 53.451 52.037 -0.625 0.000 0.620 17 A CB -1.318 17.392 19.000 -0.484 0.000 0.819 17 A HN 0.568 nan 8.150 nan 0.000 0.442 18 A N -0.367 122.318 122.820 -0.225 0.000 1.902 18 A HA 0.111 4.433 4.320 0.004 0.000 0.217 18 A C 2.407 179.913 177.584 -0.130 0.000 1.181 18 A CA 1.945 53.886 52.037 -0.159 0.000 0.623 18 A CB -1.402 17.528 19.000 -0.117 0.000 0.818 18 A HN 0.720 nan 8.150 nan 0.000 0.443 19 G N -1.415 107.319 108.800 -0.110 0.000 2.446 19 G HA2 -0.310 3.653 3.960 0.004 0.000 0.217 19 G HA3 -0.310 3.653 3.960 0.004 0.000 0.217 19 G C 1.565 176.433 174.900 -0.055 0.000 1.168 19 G CA 1.317 46.373 45.100 -0.074 0.000 0.771 19 G HN 0.662 nan 8.290 nan 0.000 0.551 20 Y N 0.996 121.171 120.300 -0.208 0.000 2.128 20 Y HA -0.189 4.363 4.550 0.004 0.000 0.284 20 Y C 3.054 178.858 175.900 -0.159 0.000 1.154 20 Y CA 2.310 60.299 58.100 -0.184 0.000 1.149 20 Y CB -0.074 38.174 38.460 -0.354 0.000 0.976 20 Y HN 0.143 nan 8.280 nan 0.000 0.505 21 Q N 0.468 120.105 119.800 -0.271 0.000 2.084 21 Q HA -0.172 4.171 4.340 0.004 0.000 0.202 21 Q C 2.433 178.287 176.000 -0.243 0.000 0.978 21 Q CA 1.886 57.506 55.803 -0.305 0.000 0.844 21 Q CB -0.500 28.142 28.738 -0.160 0.000 0.898 21 Q HN 0.590 nan 8.270 nan 0.000 0.426 22 L N -0.081 121.041 121.223 -0.167 0.000 2.027 22 L HA -0.127 4.216 4.340 0.004 0.000 0.206 22 L C 2.492 179.293 176.870 -0.114 0.000 1.074 22 L CA 1.086 55.858 54.840 -0.115 0.000 0.745 22 L CB -0.646 41.367 42.059 -0.078 0.000 0.898 22 L HN 0.107 nan 8.230 nan 0.000 0.433 23 A N -0.081 122.665 122.820 -0.124 0.000 1.933 23 A HA -0.253 4.069 4.320 0.004 0.000 0.218 23 A C 2.338 179.844 177.584 -0.129 0.000 1.175 23 A CA 1.820 53.802 52.037 -0.092 0.000 0.628 23 A CB -0.452 18.514 19.000 -0.058 0.000 0.814 23 A HN 0.289 nan 8.150 nan 0.000 0.444 24 K N -0.499 119.753 120.400 -0.247 0.000 2.211 24 K HA -0.158 4.165 4.320 0.004 0.000 0.204 24 K C 1.594 178.106 176.600 -0.147 0.000 1.047 24 K CA 1.574 57.707 56.287 -0.257 0.000 0.935 24 K CB -0.105 32.116 32.500 -0.466 0.000 0.728 24 K HN 0.640 nan 8.250 nan 0.000 0.452 25 Q N -1.242 118.483 119.800 -0.125 0.000 2.246 25 Q HA 0.127 4.470 4.340 0.004 0.000 0.202 25 Q C 0.462 176.434 176.000 -0.048 0.000 0.883 25 Q CA 0.355 56.112 55.803 -0.077 0.000 0.952 25 Q CB 1.105 29.800 28.738 -0.071 0.000 1.078 25 Q HN 0.513 nan 8.270 nan 0.000 0.493 26 G N 0.666 109.440 108.800 -0.044 0.000 2.148 26 G HA2 -0.258 3.705 3.960 0.004 0.000 0.254 26 G HA3 -0.258 3.705 3.960 0.004 0.000 0.254 26 G C 0.183 175.079 174.900 -0.007 0.000 0.981 26 G CA 0.043 45.131 45.100 -0.020 0.000 0.670 26 G HN 0.256 nan 8.290 nan 0.000 0.528 27 V N 1.101 121.007 119.914 -0.013 0.000 2.488 27 V HA 0.262 4.384 4.120 0.004 0.000 0.277 27 V C 1.124 177.237 176.094 0.032 0.000 1.046 27 V CA -0.100 62.203 62.300 0.005 0.000 0.986 27 V CB 1.535 33.353 31.823 -0.009 0.000 0.989 27 V HN 0.388 nan 8.190 nan 0.000 0.475 28 K N 3.862 124.300 120.400 0.063 0.000 2.363 28 K HA 0.214 4.536 4.320 0.004 0.000 0.289 28 K C -0.260 176.475 176.600 0.225 0.000 1.063 28 K CA 0.115 56.480 56.287 0.131 0.000 0.967 28 K CB 0.116 32.669 32.500 0.087 0.000 0.987 28 K HN 0.819 nan 8.250 nan 0.000 0.473 29 T N 4.611 119.283 114.554 0.197 0.000 2.863 29 T HA 0.375 4.728 4.350 0.004 0.000 0.285 29 T C -1.315 173.283 174.700 -0.170 0.000 1.009 29 T CA -0.758 61.370 62.100 0.047 0.000 0.989 29 T CB 1.262 70.114 68.868 -0.026 0.000 1.004 29 T HN 0.457 nan 8.240 nan 0.000 0.455 30 L N 3.657 124.552 121.223 -0.545 0.000 2.356 30 L HA 0.728 5.071 4.340 0.004 0.000 0.277 30 L C -1.798 174.788 176.870 -0.472 0.000 0.996 30 L CA -0.627 53.688 54.840 -0.873 0.000 0.822 30 L CB 0.942 41.968 42.059 -1.722 0.000 1.256 30 L HN 0.547 nan 8.230 nan 0.000 0.413 31 L N 5.775 126.791 121.223 -0.346 0.000 2.322 31 L HA 0.706 5.049 4.340 0.004 0.000 0.281 31 L C -0.763 175.957 176.870 -0.249 0.000 1.014 31 L CA -0.562 54.139 54.840 -0.231 0.000 0.815 31 L CB 2.023 43.995 42.059 -0.146 0.000 1.247 31 L HN 0.338 nan 8.230 nan 0.000 0.421 32 V N 1.663 121.445 119.914 -0.219 0.000 2.448 32 V HA 0.496 4.618 4.120 0.004 0.000 0.295 32 V C -0.926 175.066 176.094 -0.170 0.000 1.025 32 V CA -0.502 61.663 62.300 -0.225 0.000 0.859 32 V CB 1.858 33.532 31.823 -0.248 0.000 0.988 32 V HN 0.725 nan 8.190 nan 0.000 0.431 33 D N 2.473 122.760 120.400 -0.187 0.000 2.671 33 D HA 0.695 5.338 4.640 0.004 0.000 0.232 33 D C 0.736 176.842 176.300 -0.325 0.000 1.114 33 D CA -0.079 53.809 54.000 -0.187 0.000 0.858 33 D CB 2.414 43.159 40.800 -0.092 0.000 1.544 33 D HN 0.544 nan 8.370 nan 0.000 0.471 34 A N 2.073 124.607 122.820 -0.477 0.000 2.067 34 A HA 0.100 4.423 4.320 0.004 0.000 0.219 34 A C 0.206 177.097 177.584 -1.155 0.000 1.158 34 A CA 1.130 52.657 52.037 -0.850 0.000 0.661 34 A CB -0.323 17.977 19.000 -1.167 0.000 0.801 34 A HN 0.461 nan 8.150 nan 0.000 0.452 35 F N -2.023 117.692 119.950 -0.391 0.000 3.145 35 F HA 0.523 5.052 4.527 0.004 0.000 0.324 35 F C -0.276 175.182 175.800 -0.570 0.000 1.467 35 F CA -1.090 56.617 58.000 -0.488 0.000 1.048 35 F CB 0.382 38.925 39.000 -0.760 0.000 1.698 35 F HN -0.117 nan 8.300 nan 0.000 0.427 36 D N 0.839 121.170 120.400 -0.116 0.000 2.375 36 D HA 0.369 5.012 4.640 0.004 0.000 0.259 36 D C -2.901 173.510 176.300 0.186 0.000 1.235 36 D CA -2.245 51.700 54.000 -0.091 0.000 0.924 36 D CB 0.890 41.633 40.800 -0.095 0.000 1.143 36 D HN -0.083 nan 8.370 nan 0.000 0.529 37 P HA 0.240 nan 4.420 nan 0.000 0.271 37 P C -2.494 174.841 177.300 0.058 0.000 1.216 37 P CA -1.095 62.127 63.100 0.203 0.000 0.776 37 P CB 0.162 31.930 31.700 0.112 0.000 0.881 38 P HA 0.181 nan 4.420 nan 0.000 0.278 38 P C -0.874 176.538 177.300 0.186 0.000 1.238 38 P CA 0.146 63.268 63.100 0.036 0.000 0.794 38 P CB 0.643 32.316 31.700 -0.045 0.000 0.955 39 H N -1.854 117.430 119.070 0.357 0.000 2.959 39 H HA 0.596 5.155 4.556 0.005 0.000 0.296 39 H C 0.238 175.469 175.328 -0.163 0.000 1.421 39 H CA -0.663 55.418 56.048 0.055 0.000 1.206 39 H CB 0.142 29.913 29.762 0.015 0.000 1.891 39 H HN 0.274 nan 8.280 nan 0.000 0.573 40 T N -2.837 111.629 114.554 -0.146 0.000 3.215 40 T HA 0.265 4.618 4.350 0.004 0.000 0.271 40 T C -0.142 174.172 174.700 -0.643 0.000 1.012 40 T CA -0.160 61.496 62.100 -0.740 0.000 0.899 40 T CB -1.075 67.429 68.868 -0.606 0.000 1.089 40 T HN 0.646 nan 8.240 nan 0.000 0.552 41 N N 0.109 118.738 118.700 -0.118 0.000 2.220 41 N HA 0.331 5.074 4.740 0.004 0.000 0.195 41 N C 1.282 176.947 175.510 0.258 0.000 1.123 41 N CA -0.107 52.875 53.050 -0.113 0.000 0.874 41 N CB 0.630 38.683 38.487 -0.723 0.000 0.995 41 N HN 0.493 nan 8.380 nan 0.000 0.498 42 G N -0.412 108.547 108.800 0.265 0.000 3.271 42 G HA2 0.194 4.157 3.960 0.004 0.000 0.174 42 G HA3 0.194 4.157 3.960 0.004 0.000 0.174 42 G C 0.201 175.201 174.900 0.166 0.000 1.385 42 G CA -0.274 45.021 45.100 0.326 0.000 0.979 42 G HN 0.065 nan 8.290 nan 0.000 0.610 43 S N -0.005 115.742 115.700 0.079 0.000 2.593 43 S HA 0.165 4.637 4.470 0.004 0.000 0.236 43 S C 0.810 175.429 174.600 0.031 0.000 0.991 43 S CA -0.272 57.979 58.200 0.085 0.000 0.963 43 S CB -0.140 63.168 63.200 0.180 0.000 0.865 43 S HN 0.718 nan 8.310 nan 0.000 0.488 44 H N 0.344 119.447 119.070 0.055 0.000 2.784 44 H HA 0.278 4.837 4.556 0.004 0.000 0.273 44 H C 0.397 175.622 175.328 -0.172 0.000 1.112 44 H CA -0.439 55.553 56.048 -0.094 0.000 1.162 44 H CB -0.038 29.705 29.762 -0.032 0.000 1.586 44 H HN 0.481 nan 8.280 nan 0.000 0.548 45 H N -0.311 118.664 119.070 -0.158 0.000 2.645 45 H HA 0.451 5.010 4.556 0.005 0.000 0.308 45 H C 0.913 176.192 175.328 -0.081 0.000 1.495 45 H CA -0.163 55.824 56.048 -0.102 0.000 1.518 45 H CB 0.795 30.495 29.762 -0.103 0.000 1.752 45 H HN 0.197 nan 8.280 nan 0.000 0.797 46 G N -0.151 108.652 108.800 0.004 0.000 2.144 46 G HA2 -0.266 3.696 3.960 0.004 0.000 0.218 46 G HA3 -0.266 3.696 3.960 0.004 0.000 0.218 46 G C 0.036 174.931 174.900 -0.008 0.000 0.988 46 G CA 0.595 45.694 45.100 -0.002 0.000 0.659 46 G HN 0.733 nan 8.290 nan 0.000 0.522 47 D N -1.373 118.996 120.400 -0.052 0.000 3.821 47 D HA -0.210 4.433 4.640 0.004 0.000 0.204 47 D C 1.092 177.253 176.300 -0.232 0.000 1.303 47 D CA 3.302 57.258 54.000 -0.073 0.000 2.340 47 D CB -1.704 39.120 40.800 0.039 0.000 1.233 47 D HN 1.688 nan 8.370 nan 0.000 0.420 48 T N -1.022 113.282 114.554 -0.416 0.000 2.885 48 T HA 0.815 5.168 4.350 0.004 0.000 0.285 48 T C -0.326 173.982 174.700 -0.653 0.000 1.019 48 T CA -0.941 60.739 62.100 -0.701 0.000 1.010 48 T CB 3.092 71.362 68.868 -0.995 0.000 1.022 48 T HN 0.104 nan 8.240 nan 0.000 0.466 49 R N 1.597 121.877 120.500 -0.368 0.000 2.621 49 R HA 0.480 4.823 4.340 0.004 0.000 0.284 49 R C -0.750 175.663 176.300 0.189 0.000 0.998 49 R CA -0.748 55.343 56.100 -0.015 0.000 0.895 49 R CB 2.162 32.349 30.300 -0.189 0.000 1.195 49 R HN 0.741 nan 8.270 nan 0.000 0.450 50 I N 3.240 123.945 120.570 0.225 0.000 2.474 50 I HA 0.283 4.456 4.170 0.004 0.000 0.287 50 I C 0.570 176.684 176.117 -0.005 0.000 1.048 50 I CA -0.273 61.039 61.300 0.020 0.000 1.383 50 I CB 0.887 38.775 38.000 -0.186 0.000 1.412 50 I HN 0.433 nan 8.210 nan 0.000 0.531 51 I N 6.715 127.279 120.570 -0.010 0.000 2.436 51 I HA 0.466 4.638 4.170 0.004 0.000 0.289 51 I C -0.737 175.330 176.117 -0.083 0.000 1.010 51 I CA -0.446 60.836 61.300 -0.030 0.000 1.098 51 I CB 0.837 38.838 38.000 0.001 0.000 1.266 51 I HN 0.591 nan 8.210 nan 0.000 0.434 52 R N 4.922 125.388 120.500 -0.056 0.000 2.803 52 R HA 0.497 4.840 4.340 0.004 0.000 0.276 52 R C -0.389 175.922 176.300 0.019 0.000 0.978 52 R CA -0.557 55.491 56.100 -0.087 0.000 0.939 52 R CB 1.878 32.218 30.300 0.068 0.000 1.179 52 R HN 0.745 nan 8.270 nan 0.000 0.472 53 H N 0.284 119.403 119.070 0.082 0.000 2.393 53 H HA 0.266 4.825 4.556 0.004 0.000 0.301 53 H C 0.236 175.638 175.328 0.123 0.000 1.019 53 H CA 0.030 56.120 56.048 0.070 0.000 1.311 53 H CB 0.377 30.159 29.762 0.033 0.000 1.475 53 H HN 0.552 nan 8.280 nan 0.000 0.572 54 A N 1.358 124.286 122.820 0.181 0.000 2.484 54 A HA 0.059 4.381 4.320 0.004 0.000 0.268 54 A C -1.205 176.466 177.584 0.145 0.000 1.114 54 A CA 0.384 52.494 52.037 0.122 0.000 0.780 54 A CB -0.896 18.126 19.000 0.037 0.000 1.061 54 A HN 0.491 nan 8.150 nan 0.000 0.505 55 Y N 2.511 122.811 120.300 -0.000 0.000 2.402 55 Y HA 0.420 4.972 4.550 0.004 0.000 0.332 55 Y C 1.437 177.297 175.900 -0.066 0.000 0.960 55 Y CA 0.026 58.127 58.100 0.002 0.000 1.228 55 Y CB 1.480 40.012 38.460 0.119 0.000 1.120 55 Y HN 0.762 nan 8.280 nan 0.000 0.491 56 G N 2.769 111.266 108.800 -0.505 0.000 2.448 56 G HA2 -0.219 3.744 3.960 0.004 0.000 0.219 56 G HA3 -0.219 3.744 3.960 0.004 0.000 0.219 56 G C 1.030 175.834 174.900 -0.160 0.000 1.127 56 G CA 0.647 45.407 45.100 -0.565 0.000 0.766 56 G HN 0.629 nan 8.290 nan 0.000 0.552 57 E N -0.422 119.596 120.200 -0.304 0.000 2.427 57 E HA 0.352 4.705 4.350 0.004 0.000 0.196 57 E C 1.008 177.708 176.600 0.167 0.000 1.028 57 E CA 0.730 57.034 56.400 -0.159 0.000 0.864 57 E CB 0.292 29.689 29.700 -0.506 0.000 0.813 57 E HN 0.403 nan 8.360 nan 0.000 0.514 58 G N 0.284 109.232 108.800 0.246 0.000 2.158 58 G HA2 -0.027 3.936 3.960 0.004 0.000 0.238 58 G HA3 -0.027 3.936 3.960 0.004 0.000 0.238 58 G C 0.041 175.187 174.900 0.410 0.000 1.723 58 G CA -0.455 44.858 45.100 0.353 0.000 0.911 58 G HN 0.100 nan 8.290 nan 0.000 0.741 59 R N 0.700 121.346 120.500 0.244 0.000 2.200 59 R HA -0.109 4.234 4.340 0.004 0.000 0.234 59 R C 1.273 177.691 176.300 0.198 0.000 1.127 59 R CA 2.002 58.243 56.100 0.235 0.000 0.989 59 R CB -0.136 30.305 30.300 0.235 0.000 0.869 59 R HN 0.460 nan 8.270 nan 0.000 0.459 60 E N 0.493 120.768 120.200 0.126 0.000 2.409 60 E HA -0.139 4.213 4.350 0.004 0.000 0.198 60 E C 0.823 177.357 176.600 -0.109 0.000 1.024 60 E CA 0.979 57.354 56.400 -0.041 0.000 0.861 60 E CB -0.466 29.095 29.700 -0.232 0.000 0.788 60 E HN 0.568 nan 8.360 nan 0.000 0.521 61 Y N -0.366 119.906 120.300 -0.047 0.000 2.523 61 Y HA 0.014 4.566 4.550 0.004 0.000 0.279 61 Y C 1.918 177.794 175.900 -0.040 0.000 1.139 61 Y CA -0.034 58.010 58.100 -0.093 0.000 1.296 61 Y CB 0.241 38.579 38.460 -0.203 0.000 1.045 61 Y HN -0.086 nan 8.280 nan 0.000 0.538 62 V N 1.169 121.106 119.914 0.038 0.000 2.287 62 V HA -0.266 3.856 4.120 0.004 0.000 0.248 62 V C -0.392 175.657 176.094 -0.075 0.000 1.053 62 V CA 2.079 64.305 62.300 -0.123 0.000 1.027 62 V CB -1.661 29.760 31.823 -0.671 0.000 0.646 62 V HN 0.287 nan 8.190 nan 0.000 0.447 63 P HA -0.160 nan 4.420 nan 0.000 0.215 63 P C 1.914 179.268 177.300 0.089 0.000 1.153 63 P CA 1.233 64.341 63.100 0.014 0.000 0.853 63 P CB -0.078 31.643 31.700 0.035 0.000 0.788 64 L N -0.651 120.669 121.223 0.162 0.000 2.093 64 L HA -0.031 4.311 4.340 0.004 0.000 0.208 64 L C 2.193 179.256 176.870 0.321 0.000 1.085 64 L CA 1.747 56.745 54.840 0.263 0.000 0.755 64 L CB -1.493 40.723 42.059 0.260 0.000 0.904 64 L HN -0.134 nan 8.230 nan 0.000 0.435 65 A N -0.694 122.336 122.820 0.350 0.000 1.898 65 A HA -0.142 4.181 4.320 0.004 0.000 0.216 65 A C 2.232 179.819 177.584 0.005 0.000 1.181 65 A CA 1.824 53.960 52.037 0.165 0.000 0.620 65 A CB -0.754 18.324 19.000 0.129 0.000 0.819 65 A HN 0.466 nan 8.150 nan 0.000 0.442 66 L N -1.214 119.978 121.223 -0.051 0.000 2.056 66 L HA -0.145 4.198 4.340 0.004 0.000 0.207 66 L C 2.747 179.561 176.870 -0.093 0.000 1.078 66 L CA 1.561 56.298 54.840 -0.171 0.000 0.749 66 L CB -0.429 41.553 42.059 -0.128 0.000 0.901 66 L HN 0.367 nan 8.230 nan 0.000 0.433 67 R N 0.401 120.891 120.500 -0.016 0.000 2.081 67 R HA -0.105 4.238 4.340 0.004 0.000 0.235 67 R C 2.289 178.544 176.300 -0.075 0.000 1.131 67 R CA 1.968 58.065 56.100 -0.005 0.000 0.960 67 R CB -0.694 29.661 30.300 0.091 0.000 0.856 67 R HN 0.160 nan 8.270 nan 0.000 0.436 68 S N 0.416 116.061 115.700 -0.092 0.000 2.368 68 S HA -0.176 4.296 4.470 0.004 0.000 0.225 68 S C 1.709 176.094 174.600 -0.359 0.000 1.030 68 S CA 1.316 59.338 58.200 -0.296 0.000 0.999 68 S CB -0.366 62.726 63.200 -0.180 0.000 0.844 68 S HN 0.388 nan 8.310 nan 0.000 0.459 69 Q N 1.883 121.603 119.800 -0.134 0.000 2.061 69 Q HA -0.176 4.167 4.340 0.004 0.000 0.204 69 Q C 2.023 177.935 176.000 -0.146 0.000 0.984 69 Q CA 2.155 57.879 55.803 -0.131 0.000 0.846 69 Q CB -0.440 28.188 28.738 -0.183 0.000 0.902 69 Q HN 0.712 nan 8.270 nan 0.000 0.421 70 E N -0.520 119.651 120.200 -0.048 0.000 2.085 70 E HA -0.204 4.149 4.350 0.004 0.000 0.194 70 E C 1.916 178.530 176.600 0.023 0.000 0.994 70 E CA 1.265 57.707 56.400 0.071 0.000 0.801 70 E CB -0.262 29.460 29.700 0.036 0.000 0.743 70 E HN 0.503 nan 8.360 nan 0.000 0.453 71 L N -0.485 120.663 121.223 -0.125 0.000 2.083 71 L HA -0.131 4.212 4.340 0.004 0.000 0.209 71 L C 2.312 179.079 176.870 -0.172 0.000 1.083 71 L CA 1.226 55.958 54.840 -0.180 0.000 0.752 71 L CB -0.469 41.388 42.059 -0.337 0.000 0.899 71 L HN 0.327 nan 8.230 nan 0.000 0.433 72 W N -1.423 119.795 121.300 -0.136 0.000 2.381 72 W HA -0.197 4.465 4.660 0.004 0.000 0.301 72 W C 2.440 178.866 176.519 -0.154 0.000 1.205 72 W CA 0.015 57.231 57.345 -0.216 0.000 1.285 72 W CB -0.370 28.868 29.460 -0.370 0.000 1.133 72 W HN 0.027 nan 8.180 nan 0.000 0.521 73 Y N 0.895 121.257 120.300 0.103 0.000 2.274 73 Y HA -0.213 4.340 4.550 0.004 0.000 0.290 73 Y C 2.220 178.168 175.900 0.080 0.000 1.145 73 Y CA 1.348 59.495 58.100 0.079 0.000 1.203 73 Y CB -0.960 37.522 38.460 0.036 0.000 0.984 73 Y HN 0.104 nan 8.280 nan 0.000 0.533 74 E N -0.626 119.700 120.200 0.210 0.000 2.047 74 E HA -0.203 4.150 4.350 0.004 0.000 0.191 74 E C 2.092 178.767 176.600 0.125 0.000 0.987 74 E CA 1.118 57.607 56.400 0.148 0.000 0.799 74 E CB -0.412 29.360 29.700 0.120 0.000 0.752 74 E HN 0.271 nan 8.360 nan 0.000 0.449 75 L N 1.685 122.962 121.223 0.090 0.000 2.083 75 L HA -0.197 4.146 4.340 0.004 0.000 0.209 75 L C 2.211 179.118 176.870 0.062 0.000 1.083 75 L CA 1.815 56.664 54.840 0.014 0.000 0.752 75 L CB -0.332 41.663 42.059 -0.107 0.000 0.899 75 L HN 0.003 nan 8.230 nan 0.000 0.433 76 E N -0.097 120.182 120.200 0.131 0.000 2.085 76 E HA -0.257 4.096 4.350 0.004 0.000 0.194 76 E C 2.079 178.750 176.600 0.119 0.000 0.994 76 E CA 1.693 58.178 56.400 0.143 0.000 0.801 76 E CB -0.078 29.763 29.700 0.235 0.000 0.743 76 E HN 0.486 nan 8.360 nan 0.000 0.453 77 K N -0.215 120.261 120.400 0.127 0.000 2.366 77 K HA -0.040 4.282 4.320 0.004 0.000 0.198 77 K C 1.656 178.312 176.600 0.093 0.000 1.044 77 K CA 1.085 57.435 56.287 0.105 0.000 0.973 77 K CB 0.117 32.680 32.500 0.104 0.000 0.767 77 K HN 0.224 nan 8.250 nan 0.000 0.475 78 E N -0.141 120.115 120.200 0.094 0.000 2.400 78 E HA -0.005 4.347 4.350 0.004 0.000 0.195 78 E C 0.479 177.136 176.600 0.095 0.000 1.012 78 E CA 0.337 56.797 56.400 0.100 0.000 0.875 78 E CB 0.716 30.491 29.700 0.125 0.000 0.859 78 E HN -0.004 nan 8.360 nan 0.000 0.498 79 T N -0.861 113.735 114.554 0.070 0.000 2.887 79 T HA 0.116 4.469 4.350 0.004 0.000 0.292 79 T C 0.446 175.157 174.700 0.018 0.000 1.087 79 T CA -0.799 61.336 62.100 0.058 0.000 1.009 79 T CB 1.189 70.070 68.868 0.022 0.000 1.203 79 T HN 0.176 nan 8.240 nan 0.000 0.518 80 H N 0.634 119.641 119.070 -0.105 0.000 2.551 80 H HA 0.200 4.758 4.556 0.004 0.000 0.266 80 H C 0.209 175.433 175.328 -0.174 0.000 0.964 80 H CA -0.025 55.934 56.048 -0.148 0.000 1.180 80 H CB -0.355 29.286 29.762 -0.202 0.000 1.408 80 H HN 0.451 nan 8.280 nan 0.000 0.563 81 H N 1.731 120.469 119.070 -0.554 0.000 2.629 81 H HA 0.174 4.733 4.556 0.004 0.000 0.357 81 H C 0.054 175.256 175.328 -0.209 0.000 1.121 81 H CA -0.253 55.556 56.048 -0.399 0.000 1.406 81 H CB 1.656 31.192 29.762 -0.377 0.000 1.456 81 H HN 0.085 nan 8.280 nan 0.000 0.579 82 K N 2.332 122.678 120.400 -0.090 0.000 2.339 82 K HA 0.059 4.382 4.320 0.004 0.000 0.286 82 K C 0.476 177.067 176.600 -0.015 0.000 1.050 82 K CA -0.104 56.105 56.287 -0.129 0.000 0.956 82 K CB 0.190 32.453 32.500 -0.396 0.000 0.990 82 K HN 0.381 nan 8.250 nan 0.000 0.475 83 I N 3.474 124.109 120.570 0.107 0.000 3.194 83 I HA 0.215 4.387 4.170 0.004 0.000 0.271 83 I C 0.165 176.441 176.117 0.266 0.000 1.150 83 I CA 0.446 61.834 61.300 0.147 0.000 1.440 83 I CB -0.544 37.514 38.000 0.097 0.000 1.276 83 I HN 0.565 nan 8.210 nan 0.000 0.457 84 F N 0.836 120.851 119.950 0.108 0.000 2.574 84 F HA 0.527 5.056 4.527 0.003 0.000 0.313 84 F C -0.843 175.046 175.800 0.149 0.000 1.130 84 F CA -0.293 57.720 58.000 0.021 0.000 0.936 84 F CB 1.813 40.741 39.000 -0.119 0.000 1.219 84 F HN -0.301 nan 8.300 nan 0.000 0.445 85 T N 5.423 119.587 114.554 -0.651 0.000 2.812 85 T HA 0.240 4.592 4.350 0.004 0.000 0.282 85 T C -0.543 173.595 174.700 -0.938 0.000 0.990 85 T CA -0.783 61.038 62.100 -0.466 0.000 0.960 85 T CB 1.459 70.337 68.868 0.017 0.000 0.948 85 T HN 0.550 nan 8.240 nan 0.000 0.438 86 K N 2.983 123.031 120.400 -0.587 0.000 2.307 86 K HA 0.101 4.424 4.320 0.004 0.000 0.240 86 K C 1.517 178.109 176.600 -0.014 0.000 1.214 86 K CA -0.171 55.937 56.287 -0.299 0.000 1.149 86 K CB -0.269 32.321 32.500 0.149 0.000 1.668 86 K HN 0.775 nan 8.250 nan 0.000 0.314 87 T N -0.986 113.559 114.554 -0.015 0.000 2.995 87 T HA 0.088 4.441 4.350 0.004 0.000 0.269 87 T C 0.954 175.760 174.700 0.177 0.000 1.091 87 T CA 0.304 62.476 62.100 0.120 0.000 1.128 87 T CB -0.233 68.715 68.868 0.133 0.000 0.891 87 T HN 0.559 nan 8.240 nan 0.000 0.492 88 G N -0.065 108.792 108.800 0.095 0.000 2.733 88 G HA2 0.078 4.041 3.960 0.004 0.000 0.686 88 G HA3 0.078 4.041 3.960 0.004 0.000 0.686 88 G C -0.952 173.930 174.900 -0.029 0.000 1.373 88 G CA -0.607 44.484 45.100 -0.015 0.000 0.838 88 G HN 0.879 nan 8.290 nan 0.000 0.588 89 V N 1.672 121.445 119.914 -0.234 0.000 2.577 89 V HA 0.654 4.777 4.120 0.004 0.000 0.303 89 V C 0.014 176.081 176.094 -0.044 0.000 1.042 89 V CA -0.730 61.502 62.300 -0.113 0.000 0.872 89 V CB 1.590 33.321 31.823 -0.154 0.000 0.998 89 V HN 1.162 nan 8.190 nan 0.000 0.423 90 L N 6.304 127.560 121.223 0.055 0.000 2.295 90 L HA 0.772 5.115 4.340 0.004 0.000 0.285 90 L C -0.589 176.290 176.870 0.016 0.000 1.035 90 L CA 0.145 55.033 54.840 0.080 0.000 0.806 90 L CB 1.659 43.573 42.059 -0.242 0.000 1.214 90 L HN 0.453 nan 8.230 nan 0.000 0.426 91 V N 6.459 126.413 119.914 0.067 0.000 2.487 91 V HA 0.620 4.742 4.120 0.004 0.000 0.298 91 V C -0.560 175.634 176.094 0.167 0.000 1.028 91 V CA -0.388 61.944 62.300 0.054 0.000 0.860 91 V CB 1.238 33.066 31.823 0.009 0.000 0.991 91 V HN 0.714 nan 8.190 nan 0.000 0.427 92 F N 2.170 122.204 119.950 0.139 0.000 2.685 92 F HA 1.060 5.589 4.527 0.004 0.000 0.315 92 F C -0.030 175.821 175.800 0.084 0.000 1.126 92 F CA -1.125 56.946 58.000 0.118 0.000 0.950 92 F CB 1.675 40.769 39.000 0.156 0.000 1.360 92 F HN 0.791 nan 8.300 nan 0.000 0.469 93 G N -0.283 108.733 108.800 0.360 0.000 2.451 93 G HA2 0.543 4.506 3.960 0.004 0.000 0.292 93 G HA3 0.543 4.506 3.960 0.004 0.000 0.292 93 G C -3.673 170.851 174.900 -0.627 0.000 1.427 93 G CA -1.405 43.644 45.100 -0.085 0.000 0.792 93 G HN 0.473 nan 8.290 nan 0.000 0.498 94 P HA 0.227 nan 4.420 nan 0.000 0.271 94 P C -0.199 176.965 177.300 -0.227 0.000 1.220 94 P CA 0.010 62.715 63.100 -0.659 0.000 0.768 94 P CB 0.532 32.018 31.700 -0.356 0.000 0.848 95 K N 2.531 122.868 120.400 -0.104 0.000 2.491 95 K HA 0.154 4.477 4.320 0.004 0.000 0.279 95 K C 1.401 177.991 176.600 -0.017 0.000 1.026 95 K CA 1.273 57.544 56.287 -0.027 0.000 1.070 95 K CB -0.522 31.988 32.500 0.015 0.000 0.887 95 K HN 0.816 nan 8.250 nan 0.000 0.481 96 G N 2.998 111.793 108.800 -0.008 0.000 2.166 96 G HA2 -0.311 3.652 3.960 0.004 0.000 0.260 96 G HA3 -0.311 3.652 3.960 0.004 0.000 0.260 96 G C 0.227 175.127 174.900 -0.001 0.000 0.986 96 G CA 0.658 45.758 45.100 0.000 0.000 0.683 96 G HN 0.773 nan 8.290 nan 0.000 0.527 97 E N -0.611 119.581 120.200 -0.013 0.000 2.812 97 E HA 0.342 4.695 4.350 0.004 0.000 0.211 97 E C 0.006 176.609 176.600 0.005 0.000 0.986 97 E CA 0.369 56.766 56.400 -0.004 0.000 1.119 97 E CB 1.030 30.724 29.700 -0.010 0.000 1.046 97 E HN 0.239 nan 8.360 nan 0.000 0.474 98 S N 0.044 115.751 115.700 0.012 0.000 2.789 98 S HA 0.492 4.965 4.470 0.004 0.000 0.286 98 S C 0.606 175.237 174.600 0.053 0.000 1.153 98 S CA -0.233 57.996 58.200 0.047 0.000 1.084 98 S CB 1.113 64.350 63.200 0.063 0.000 1.036 98 S HN 0.232 nan 8.310 nan 0.000 0.484 99 A N 4.532 127.392 122.820 0.066 0.000 1.933 99 A HA 0.047 4.370 4.320 0.004 0.000 0.218 99 A C 1.603 179.224 177.584 0.061 0.000 1.175 99 A CA 1.322 53.391 52.037 0.053 0.000 0.628 99 A CB -0.755 18.278 19.000 0.055 0.000 0.814 99 A HN 0.920 nan 8.150 nan 0.000 0.444 100 F N 0.778 120.702 119.950 -0.043 0.000 2.075 100 F HA -0.153 4.377 4.527 0.005 0.000 0.297 100 F C 2.233 177.996 175.800 -0.061 0.000 1.113 100 F CA 2.001 59.955 58.000 -0.075 0.000 1.218 100 F CB -0.469 38.474 39.000 -0.094 0.000 0.984 100 F HN 0.024 nan 8.300 nan 0.000 0.472 101 V N 0.681 120.527 119.914 -0.115 0.000 2.343 101 V HA -0.310 3.813 4.120 0.004 0.000 0.247 101 V C 2.770 178.767 176.094 -0.163 0.000 1.051 101 V CA 1.839 64.031 62.300 -0.181 0.000 1.036 101 V CB -1.647 30.171 31.823 -0.009 0.000 0.654 101 V HN 0.504 nan 8.190 nan 0.000 0.451 102 A N -0.030 122.738 122.820 -0.085 0.000 1.877 102 A HA -0.263 4.059 4.320 0.004 0.000 0.216 102 A C 2.202 179.741 177.584 -0.075 0.000 1.186 102 A CA 2.114 54.117 52.037 -0.055 0.000 0.620 102 A CB -0.515 18.474 19.000 -0.019 0.000 0.822 102 A HN 0.550 nan 8.150 nan 0.000 0.443 103 E N -0.415 119.722 120.200 -0.103 0.000 2.204 103 E HA -0.082 4.270 4.350 0.004 0.000 0.194 103 E C 1.935 178.456 176.600 -0.132 0.000 0.989 103 E CA 1.701 58.050 56.400 -0.085 0.000 0.824 103 E CB -0.520 29.144 29.700 -0.059 0.000 0.756 103 E HN 0.513 nan 8.360 nan 0.000 0.477 104 T N 0.388 114.773 114.554 -0.282 0.000 2.708 104 T HA -0.141 4.212 4.350 0.004 0.000 0.266 104 T C 1.810 176.440 174.700 -0.116 0.000 1.037 104 T CA 1.697 63.628 62.100 -0.282 0.000 1.146 104 T CB -0.201 68.377 68.868 -0.483 0.000 0.865 104 T HN 0.210 nan 8.240 nan 0.000 0.435 105 M N 0.618 120.162 119.600 -0.094 0.000 2.117 105 M HA -0.070 4.413 4.480 0.004 0.000 0.262 105 M C 2.459 178.761 176.300 0.003 0.000 1.065 105 M CA 1.276 56.559 55.300 -0.027 0.000 1.114 105 M CB -0.261 32.329 32.600 -0.017 0.000 1.361 105 M HN 0.043 nan 8.290 nan 0.000 0.408 106 E N 0.462 120.662 120.200 -0.000 0.000 2.106 106 E HA -0.096 4.257 4.350 0.004 0.000 0.192 106 E C 2.139 178.777 176.600 0.063 0.000 0.984 106 E CA 1.434 57.849 56.400 0.024 0.000 0.806 106 E CB -0.275 29.436 29.700 0.019 0.000 0.750 106 E HN 0.479 nan 8.360 nan 0.000 0.458 107 A N 1.303 124.170 122.820 0.078 0.000 1.902 107 A HA -0.099 4.224 4.320 0.004 0.000 0.217 107 A C 2.403 180.105 177.584 0.198 0.000 1.181 107 A CA 2.065 54.205 52.037 0.171 0.000 0.623 107 A CB -0.552 18.533 19.000 0.142 0.000 0.818 107 A HN 0.265 nan 8.150 nan 0.000 0.443 108 A N -0.076 122.811 122.820 0.111 0.000 1.902 108 A HA -0.156 4.167 4.320 0.004 0.000 0.217 108 A C 2.107 179.753 177.584 0.103 0.000 1.181 108 A CA 1.817 53.919 52.037 0.109 0.000 0.623 108 A CB -0.416 18.623 19.000 0.065 0.000 0.818 108 A HN 0.560 nan 8.150 nan 0.000 0.443 109 K N -0.558 119.885 120.400 0.072 0.000 2.026 109 K HA -0.168 4.155 4.320 0.004 0.000 0.208 109 K C 2.102 178.719 176.600 0.028 0.000 1.048 109 K CA 1.526 57.840 56.287 0.046 0.000 0.929 109 K CB -0.164 32.353 32.500 0.028 0.000 0.713 109 K HN 0.671 nan 8.250 nan 0.000 0.439 110 E N 0.383 120.598 120.200 0.025 0.000 2.153 110 E HA -0.188 4.164 4.350 0.004 0.000 0.194 110 E C 0.734 177.193 176.600 -0.235 0.000 0.988 110 E CA 1.233 57.579 56.400 -0.089 0.000 0.811 110 E CB 0.130 29.773 29.700 -0.094 0.000 0.746 110 E HN 0.426 nan 8.360 nan 0.000 0.466 111 H N -1.173 117.919 119.070 0.035 0.000 2.528 111 H HA 0.259 4.817 4.556 0.004 0.000 0.282 111 H C -0.036 175.314 175.328 0.036 0.000 1.097 111 H CA 0.519 56.589 56.048 0.037 0.000 1.121 111 H CB 0.963 30.756 29.762 0.052 0.000 1.590 111 H HN -0.008 nan 8.280 nan 0.000 0.553 112 S N 0.939 116.697 115.700 0.096 0.000 3.559 112 S HA -0.183 4.290 4.470 0.004 0.000 0.369 112 S C 0.030 174.686 174.600 0.094 0.000 0.987 112 S CA -0.188 58.057 58.200 0.075 0.000 1.187 112 S CB -1.692 61.537 63.200 0.048 0.000 0.914 112 S HN 0.385 nan 8.310 nan 0.000 0.480 113 L N 1.340 122.631 121.223 0.114 0.000 2.418 113 L HA 0.335 4.678 4.340 0.004 0.000 0.265 113 L C 1.109 178.033 176.870 0.089 0.000 1.143 113 L CA -0.480 54.427 54.840 0.112 0.000 0.809 113 L CB 0.774 42.911 42.059 0.129 0.000 1.124 113 L HN 0.216 nan 8.230 nan 0.000 0.456 114 T N 2.872 117.479 114.554 0.089 0.000 2.727 114 T HA 0.406 4.759 4.350 0.004 0.000 0.295 114 T C -0.119 174.618 174.700 0.061 0.000 0.915 114 T CA -0.323 61.824 62.100 0.077 0.000 1.066 114 T CB 0.385 69.303 68.868 0.083 0.000 0.891 114 T HN 0.447 nan 8.240 nan 0.000 0.516 115 V N 0.654 120.609 119.914 0.069 0.000 3.147 115 V HA 0.729 4.851 4.120 0.004 0.000 0.306 115 V C -1.561 174.607 176.094 0.123 0.000 1.209 115 V CA -1.252 61.091 62.300 0.071 0.000 1.023 115 V CB 2.721 34.577 31.823 0.055 0.000 1.059 115 V HN 0.507 nan 8.190 nan 0.000 0.435 116 D N 2.349 122.868 120.400 0.198 0.000 2.256 116 D HA 0.706 5.349 4.640 0.004 0.000 0.246 116 D C -0.662 175.764 176.300 0.209 0.000 1.042 116 D CA -0.015 54.116 54.000 0.218 0.000 0.841 116 D CB 2.297 43.281 40.800 0.307 0.000 1.223 116 D HN 0.645 nan 8.370 nan 0.000 0.470 117 L N 2.476 123.787 121.223 0.146 0.000 2.317 117 L HA 0.639 4.981 4.340 0.004 0.000 0.281 117 L C -0.096 176.847 176.870 0.122 0.000 1.024 117 L CA -0.766 54.153 54.840 0.132 0.000 0.810 117 L CB 1.040 43.153 42.059 0.090 0.000 1.240 117 L HN 0.220 nan 8.230 nan 0.000 0.427 118 L N 0.882 122.187 121.223 0.138 0.000 2.568 118 L HA 0.814 5.157 4.340 0.004 0.000 0.257 118 L C -1.450 175.484 176.870 0.108 0.000 1.024 118 L CA -0.862 54.042 54.840 0.106 0.000 0.854 118 L CB 2.390 44.508 42.059 0.099 0.000 1.460 118 L HN 0.698 nan 8.230 nan 0.000 0.409 119 E N -0.327 119.917 120.200 0.074 0.000 2.413 119 E HA 0.662 5.015 4.350 0.004 0.000 0.277 119 E C 0.152 176.777 176.600 0.042 0.000 0.958 119 E CA -0.581 55.862 56.400 0.071 0.000 0.779 119 E CB 1.913 31.652 29.700 0.065 0.000 1.278 119 E HN 1.134 nan 8.360 nan 0.000 0.456 120 G N 2.296 111.121 108.800 0.042 0.000 2.651 120 G HA2 -0.477 3.486 3.960 0.004 0.000 0.315 120 G HA3 -0.477 3.486 3.960 0.004 0.000 0.315 120 G C 0.649 175.534 174.900 -0.026 0.000 1.258 120 G CA 1.025 46.129 45.100 0.006 0.000 1.002 120 G HN 0.789 nan 8.290 nan 0.000 0.551 121 D N 0.866 121.247 120.400 -0.031 0.000 2.221 121 D HA -0.012 4.631 4.640 0.004 0.000 0.204 121 D C 2.436 178.710 176.300 -0.043 0.000 0.982 121 D CA 1.856 55.830 54.000 -0.044 0.000 0.857 121 D CB -0.248 40.527 40.800 -0.042 0.000 0.934 121 D HN 0.689 nan 8.370 nan 0.000 0.475 122 E N -0.403 119.777 120.200 -0.033 0.000 2.153 122 E HA -0.153 4.200 4.350 0.004 0.000 0.194 122 E C 2.227 178.794 176.600 -0.056 0.000 0.988 122 E CA 0.623 56.992 56.400 -0.053 0.000 0.811 122 E CB 0.007 29.686 29.700 -0.035 0.000 0.746 122 E HN 0.448 nan 8.360 nan 0.000 0.466 123 I N 1.514 122.093 120.570 0.016 0.000 2.163 123 I HA -0.280 3.893 4.170 0.004 0.000 0.240 123 I C 1.887 178.070 176.117 0.111 0.000 1.081 123 I CA 1.305 62.685 61.300 0.133 0.000 1.353 123 I CB -0.371 37.691 38.000 0.104 0.000 1.054 123 I HN 0.106 nan 8.210 nan 0.000 0.407 124 N N 0.599 119.308 118.700 0.015 0.000 2.223 124 N HA -0.171 4.571 4.740 0.004 0.000 0.185 124 N C 1.760 177.254 175.510 -0.026 0.000 1.016 124 N CA 0.885 53.937 53.050 0.002 0.000 0.863 124 N CB -0.020 38.440 38.487 -0.045 0.000 0.983 124 N HN 0.351 nan 8.380 nan 0.000 0.429 125 K N 0.992 121.349 120.400 -0.071 0.000 2.025 125 K HA -0.089 4.233 4.320 0.004 0.000 0.207 125 K C 2.184 178.669 176.600 -0.191 0.000 1.049 125 K CA 0.735 56.955 56.287 -0.112 0.000 0.933 125 K CB -0.090 32.342 32.500 -0.113 0.000 0.714 125 K HN 0.112 nan 8.250 nan 0.000 0.438 126 R N -0.093 120.217 120.500 -0.317 0.000 2.081 126 R HA -0.106 4.237 4.340 0.004 0.000 0.235 126 R C 0.073 175.948 176.300 -0.708 0.000 1.131 126 R CA 1.026 56.733 56.100 -0.655 0.000 0.960 126 R CB 0.242 29.864 30.300 -1.129 0.000 0.856 126 R HN 0.170 nan 8.270 nan 0.000 0.436 127 W N 1.679 122.907 121.300 -0.120 0.000 2.453 127 W HA 0.358 5.023 4.660 0.007 0.000 0.298 127 W C -2.551 173.944 176.519 -0.041 0.000 0.983 127 W CA -2.839 54.450 57.345 -0.094 0.000 1.600 127 W CB 0.846 30.207 29.460 -0.164 0.000 1.430 127 W HN -0.057 nan 8.180 nan 0.000 0.422 128 P HA 0.055 nan 4.420 nan 0.000 0.264 128 P C 1.010 178.277 177.300 -0.056 0.000 1.183 128 P CA 1.987 65.085 63.100 -0.004 0.000 0.763 128 P CB 0.732 32.402 31.700 -0.050 0.000 0.807 129 G N 2.476 111.230 108.800 -0.076 0.000 2.253 129 G HA2 -0.174 3.788 3.960 0.004 0.000 0.209 129 G HA3 -0.174 3.788 3.960 0.004 0.000 0.209 129 G C 0.042 175.022 174.900 0.135 0.000 0.997 129 G CA -0.478 44.513 45.100 -0.182 0.000 0.640 129 G HN 0.468 nan 8.290 nan 0.000 0.496 130 I N 2.489 123.167 120.570 0.180 0.000 2.359 130 I HA 0.534 4.707 4.170 0.004 0.000 0.294 130 I C 0.221 176.357 176.117 0.033 0.000 0.987 130 I CA -0.078 61.325 61.300 0.172 0.000 1.225 130 I CB 1.961 40.079 38.000 0.197 0.000 1.366 130 I HN 0.230 nan 8.210 nan 0.000 0.466 131 T N 3.802 118.336 114.554 -0.034 0.000 3.009 131 T HA 0.589 4.941 4.350 0.004 0.000 0.346 131 T C -0.509 174.076 174.700 -0.193 0.000 1.092 131 T CA -0.689 61.340 62.100 -0.119 0.000 1.080 131 T CB 0.635 69.421 68.868 -0.136 0.000 1.037 131 T HN 0.356 nan 8.240 nan 0.000 0.487 132 V N 0.585 120.334 119.914 -0.276 0.000 2.994 132 V HA 0.881 5.003 4.120 0.004 0.000 0.318 132 V C -2.849 172.984 176.094 -0.435 0.000 1.085 132 V CA -3.032 58.987 62.300 -0.469 0.000 0.998 132 V CB 1.084 32.454 31.823 -0.755 0.000 1.063 132 V HN 0.517 nan 8.190 nan 0.000 0.447 133 P HA 0.273 nan 4.420 nan 0.000 0.272 133 P C 0.484 177.698 177.300 -0.143 0.000 1.230 133 P CA -0.219 62.699 63.100 -0.304 0.000 0.788 133 P CB 0.477 32.026 31.700 -0.251 0.000 0.949 134 E N 0.711 120.880 120.200 -0.052 0.000 2.338 134 E HA -0.181 4.172 4.350 0.004 0.000 0.197 134 E C 0.834 177.474 176.600 0.066 0.000 1.007 134 E CA 1.083 57.482 56.400 -0.003 0.000 0.849 134 E CB -0.498 29.197 29.700 -0.009 0.000 0.774 134 E HN 0.592 nan 8.360 nan 0.000 0.506 135 N N -0.590 118.189 118.700 0.132 0.000 2.370 135 N HA -0.068 4.674 4.740 0.004 0.000 0.198 135 N C -0.290 175.374 175.510 0.258 0.000 1.156 135 N CA -0.073 53.078 53.050 0.167 0.000 0.839 135 N CB 0.108 38.686 38.487 0.151 0.000 0.989 135 N HN -0.068 nan 8.380 nan 0.000 0.468 136 Y N 1.503 121.796 120.300 -0.011 0.000 2.335 136 Y HA 0.324 4.876 4.550 0.004 0.000 0.323 136 Y C 0.317 176.219 175.900 0.003 0.000 1.224 136 Y CA -1.469 56.624 58.100 -0.012 0.000 1.241 136 Y CB 0.756 39.149 38.460 -0.113 0.000 1.235 136 Y HN 0.226 nan 8.280 nan 0.000 0.492 137 N N 0.762 119.543 118.700 0.134 0.000 2.577 137 N HA 0.861 5.604 4.740 0.004 0.000 0.285 137 N C -1.713 173.906 175.510 0.181 0.000 1.309 137 N CA -0.940 52.184 53.050 0.124 0.000 0.798 137 N CB 1.853 40.388 38.487 0.081 0.000 1.463 137 N HN 0.629 nan 8.380 nan 0.000 0.518 138 A N -0.678 122.253 122.820 0.184 0.000 2.610 138 A HA 0.713 5.036 4.320 0.004 0.000 0.291 138 A C -1.710 175.995 177.584 0.203 0.000 1.086 138 A CA -0.789 51.395 52.037 0.244 0.000 0.677 138 A CB 1.078 20.279 19.000 0.336 0.000 1.278 138 A HN 0.820 nan 8.150 nan 0.000 0.414 139 I N 0.648 121.335 120.570 0.194 0.000 2.499 139 I HA 0.709 4.882 4.170 0.004 0.000 0.288 139 I C -1.942 174.313 176.117 0.229 0.000 1.048 139 I CA -0.806 60.595 61.300 0.168 0.000 1.062 139 I CB 1.211 39.250 38.000 0.065 0.000 1.238 139 I HN 0.662 nan 8.210 nan 0.000 0.426 140 F N 7.446 127.475 119.950 0.131 0.000 2.458 140 F HA 0.481 5.010 4.527 0.002 0.000 0.336 140 F C -0.409 175.456 175.800 0.108 0.000 1.114 140 F CA -0.493 57.588 58.000 0.134 0.000 0.987 140 F CB 1.426 40.617 39.000 0.319 0.000 1.130 140 F HN 0.520 nan 8.300 nan 0.000 0.458 141 E N 8.504 128.251 120.200 -0.754 0.000 2.101 141 E HA 0.324 4.677 4.350 0.004 0.000 0.260 141 E C -2.055 174.004 176.600 -0.902 0.000 0.897 141 E CA -2.323 53.732 56.400 -0.575 0.000 0.744 141 E CB 1.179 30.685 29.700 -0.323 0.000 1.140 141 E HN 0.386 nan 8.360 nan 0.000 0.419 142 P HA -0.091 nan 4.420 nan 0.000 0.223 142 P C -0.061 177.212 177.300 -0.046 0.000 1.151 142 P CA 0.999 63.903 63.100 -0.326 0.000 0.787 142 P CB 0.221 31.971 31.700 0.083 0.000 0.788 143 N N -0.633 118.068 118.700 0.002 0.000 2.230 143 N HA 0.030 4.773 4.740 0.004 0.000 0.202 143 N C 0.634 176.287 175.510 0.238 0.000 1.119 143 N CA -0.230 52.930 53.050 0.183 0.000 0.851 143 N CB 0.220 38.852 38.487 0.241 0.000 0.990 143 N HN 0.202 nan 8.380 nan 0.000 0.497 144 S N -1.207 114.478 115.700 -0.025 0.000 2.718 144 S HA 0.924 5.397 4.470 0.004 0.000 0.292 144 S C 0.632 175.313 174.600 0.135 0.000 1.125 144 S CA -0.206 57.911 58.200 -0.138 0.000 1.013 144 S CB 1.867 64.698 63.200 -0.615 0.000 1.192 144 S HN 0.184 nan 8.310 nan 0.000 0.535 145 G N -1.020 107.879 108.800 0.165 0.000 2.593 145 G HA2 0.408 4.370 3.960 0.004 0.000 0.103 145 G HA3 0.408 4.370 3.960 0.004 0.000 0.103 145 G C -1.795 173.137 174.900 0.054 0.000 1.103 145 G CA -0.007 45.134 45.100 0.068 0.000 1.109 145 G HN 1.144 nan 8.290 nan 0.000 0.516 146 V N 1.203 121.042 119.914 -0.126 0.000 2.540 146 V HA 0.662 4.785 4.120 0.004 0.000 0.302 146 V C -0.271 175.592 176.094 -0.384 0.000 1.035 146 V CA -0.480 61.729 62.300 -0.151 0.000 0.873 146 V CB 1.367 33.167 31.823 -0.038 0.000 0.992 146 V HN 0.594 nan 8.190 nan 0.000 0.428 147 L N 4.003 124.990 121.223 -0.392 0.000 2.334 147 L HA 0.583 4.926 4.340 0.004 0.000 0.275 147 L C -0.952 175.427 176.870 -0.818 0.000 1.036 147 L CA -0.401 54.127 54.840 -0.520 0.000 0.807 147 L CB 1.580 43.337 42.059 -0.503 0.000 1.231 147 L HN 0.485 nan 8.230 nan 0.000 0.438 148 F N 0.774 120.524 119.950 -0.334 0.000 2.351 148 F HA 0.129 4.658 4.527 0.004 0.000 0.362 148 F C 1.548 177.117 175.800 -0.385 0.000 1.131 148 F CA -0.430 57.362 58.000 -0.348 0.000 1.187 148 F CB 0.803 39.624 39.000 -0.298 0.000 1.434 148 F HN 0.584 nan 8.300 nan 0.000 0.553 149 S N 0.619 116.029 115.700 -0.483 0.000 2.370 149 S HA -0.244 4.229 4.470 0.004 0.000 0.226 149 S C 1.627 176.011 174.600 -0.359 0.000 1.033 149 S CA 1.560 59.314 58.200 -0.743 0.000 1.011 149 S CB -0.336 61.982 63.200 -1.470 0.000 0.852 149 S HN 0.669 nan 8.310 nan 0.000 0.457 150 E N 1.639 121.701 120.200 -0.230 0.000 2.106 150 E HA -0.077 4.276 4.350 0.004 0.000 0.192 150 E C 1.944 178.441 176.600 -0.172 0.000 0.984 150 E CA 1.005 57.322 56.400 -0.139 0.000 0.806 150 E CB -0.270 29.388 29.700 -0.071 0.000 0.750 150 E HN 0.470 nan 8.360 nan 0.000 0.458 151 N N 0.547 119.143 118.700 -0.172 0.000 2.166 151 N HA -0.129 4.614 4.740 0.004 0.000 0.186 151 N C 1.741 177.117 175.510 -0.224 0.000 1.019 151 N CA 0.911 53.817 53.050 -0.240 0.000 0.856 151 N CB -0.567 37.841 38.487 -0.132 0.000 0.993 151 N HN 0.197 nan 8.380 nan 0.000 0.426 152 C N 0.595 119.808 119.300 -0.146 0.000 2.432 152 C HA 0.014 4.477 4.460 0.004 0.000 0.277 152 C C 2.708 177.650 174.990 -0.079 0.000 1.249 152 C CA 0.135 59.081 59.018 -0.120 0.000 1.725 152 C CB -1.040 26.713 27.740 0.021 0.000 2.028 152 C HN 0.407 nan 8.230 nan 0.000 0.477 153 I N 0.237 120.808 120.570 0.001 0.000 2.252 153 I HA -0.194 3.979 4.170 0.004 0.000 0.245 153 I C 2.858 178.956 176.117 -0.032 0.000 1.102 153 I CA 1.398 62.709 61.300 0.017 0.000 1.385 153 I CB -0.544 37.375 38.000 -0.134 0.000 1.064 153 I HN 0.315 nan 8.210 nan 0.000 0.414 154 R N 1.022 121.439 120.500 -0.139 0.000 2.081 154 R HA -0.189 4.154 4.340 0.004 0.000 0.235 154 R C 2.375 178.604 176.300 -0.118 0.000 1.131 154 R CA 1.663 57.657 56.100 -0.176 0.000 0.960 154 R CB -0.241 29.826 30.300 -0.388 0.000 0.856 154 R HN 0.366 nan 8.270 nan 0.000 0.436 155 A N -0.017 122.707 122.820 -0.161 0.000 1.877 155 A HA -0.178 4.145 4.320 0.004 0.000 0.216 155 A C 1.913 179.523 177.584 0.043 0.000 1.186 155 A CA 1.195 53.218 52.037 -0.023 0.000 0.620 155 A CB -0.834 18.102 19.000 -0.106 0.000 0.822 155 A HN 0.427 nan 8.150 nan 0.000 0.443 156 Y N -0.151 120.113 120.300 -0.060 0.000 2.207 156 Y HA -0.169 4.383 4.550 0.004 0.000 0.287 156 Y C 2.546 178.468 175.900 0.036 0.000 1.156 156 Y CA 1.378 59.426 58.100 -0.086 0.000 1.182 156 Y CB -0.560 37.841 38.460 -0.099 0.000 0.979 156 Y HN 0.376 nan 8.280 nan 0.000 0.521 157 R N 0.565 121.172 120.500 0.179 0.000 2.066 157 R HA -0.163 4.180 4.340 0.004 0.000 0.232 157 R C 1.981 178.358 176.300 0.128 0.000 1.131 157 R CA 1.815 57.986 56.100 0.119 0.000 0.955 157 R CB -0.160 30.177 30.300 0.061 0.000 0.851 157 R HN 0.374 nan 8.270 nan 0.000 0.432 158 E N 0.421 120.702 120.200 0.134 0.000 2.085 158 E HA -0.205 4.147 4.350 0.004 0.000 0.194 158 E C 2.085 178.786 176.600 0.167 0.000 0.994 158 E CA 1.488 57.978 56.400 0.149 0.000 0.801 158 E CB -0.093 29.721 29.700 0.189 0.000 0.743 158 E HN 0.358 nan 8.360 nan 0.000 0.453 159 L N 0.416 121.768 121.223 0.214 0.000 2.093 159 L HA -0.141 4.201 4.340 0.004 0.000 0.208 159 L C 2.556 179.577 176.870 0.251 0.000 1.085 159 L CA 0.907 55.906 54.840 0.265 0.000 0.755 159 L CB -0.418 41.877 42.059 0.392 0.000 0.904 159 L HN 0.144 nan 8.230 nan 0.000 0.435 160 A N -0.034 122.942 122.820 0.260 0.000 1.873 160 A HA -0.207 4.116 4.320 0.004 0.000 0.215 160 A C 2.184 179.823 177.584 0.093 0.000 1.186 160 A CA 1.551 53.681 52.037 0.156 0.000 0.616 160 A CB -0.448 18.632 19.000 0.133 0.000 0.823 160 A HN 0.417 nan 8.150 nan 0.000 0.442 161 E N -0.253 120.002 120.200 0.092 0.000 2.118 161 E HA -0.151 4.202 4.350 0.004 0.000 0.195 161 E C 2.271 178.913 176.600 0.070 0.000 0.992 161 E CA 0.931 57.373 56.400 0.069 0.000 0.804 161 E CB -0.302 29.437 29.700 0.065 0.000 0.741 161 E HN 0.617 nan 8.360 nan 0.000 0.458 162 A N 1.337 124.207 122.820 0.085 0.000 1.978 162 A HA -0.161 4.162 4.320 0.004 0.000 0.220 162 A C 1.906 179.526 177.584 0.060 0.000 1.170 162 A CA 1.119 53.201 52.037 0.075 0.000 0.636 162 A CB -0.288 18.766 19.000 0.090 0.000 0.810 162 A HN 0.070 nan 8.150 nan 0.000 0.448 163 R N -1.482 119.053 120.500 0.058 0.000 2.356 163 R HA 0.250 4.592 4.340 0.004 0.000 0.234 163 R C 1.135 177.454 176.300 0.031 0.000 0.929 163 R CA 0.512 56.633 56.100 0.035 0.000 1.084 163 R CB -0.027 30.280 30.300 0.012 0.000 1.105 163 R HN 0.670 nan 8.270 nan 0.000 0.515 164 G N 0.007 108.833 108.800 0.043 0.000 2.195 164 G HA2 -0.274 3.689 3.960 0.004 0.000 0.224 164 G HA3 -0.274 3.689 3.960 0.004 0.000 0.224 164 G C 0.282 175.222 174.900 0.066 0.000 0.990 164 G CA -0.170 44.961 45.100 0.052 0.000 0.639 164 G HN 0.475 nan 8.290 nan 0.000 0.514 165 A N 0.490 123.338 122.820 0.048 0.000 2.445 165 A HA 0.573 4.896 4.320 0.004 0.000 0.242 165 A C 0.456 178.056 177.584 0.026 0.000 1.075 165 A CA 0.476 52.532 52.037 0.033 0.000 0.777 165 A CB 0.406 19.409 19.000 0.006 0.000 1.013 165 A HN 0.210 nan 8.150 nan 0.000 0.493 166 K N 1.272 121.666 120.400 -0.010 0.000 2.221 166 K HA 0.542 4.865 4.320 0.004 0.000 0.258 166 K C -1.322 175.199 176.600 -0.131 0.000 0.944 166 K CA -0.539 55.727 56.287 -0.035 0.000 0.823 166 K CB 1.920 34.431 32.500 0.017 0.000 1.113 166 K HN 0.343 nan 8.250 nan 0.000 0.431 167 V N 3.957 123.814 119.914 -0.095 0.000 2.376 167 V HA 0.239 4.362 4.120 0.004 0.000 0.287 167 V C -0.695 175.323 176.094 -0.127 0.000 1.015 167 V CA -0.993 61.235 62.300 -0.119 0.000 0.834 167 V CB 1.442 33.226 31.823 -0.066 0.000 1.001 167 V HN 0.510 nan 8.190 nan 0.000 0.428 168 L N 6.754 127.863 121.223 -0.191 0.000 2.255 168 L HA 0.651 4.993 4.340 0.004 0.000 0.289 168 L C 0.651 177.418 176.870 -0.171 0.000 1.046 168 L CA 0.480 55.213 54.840 -0.179 0.000 0.816 168 L CB 1.277 43.167 42.059 -0.281 0.000 1.197 168 L HN 0.851 nan 8.230 nan 0.000 0.427 169 T N 0.336 114.806 114.554 -0.140 0.000 2.902 169 T HA 0.341 4.694 4.350 0.004 0.000 0.280 169 T C 0.396 174.979 174.700 -0.194 0.000 0.992 169 T CA -0.286 61.675 62.100 -0.231 0.000 1.015 169 T CB 0.549 69.249 68.868 -0.281 0.000 1.044 169 T HN 0.655 nan 8.240 nan 0.000 0.520 170 H N -1.348 117.634 119.070 -0.147 0.000 2.741 170 H HA -0.125 4.433 4.556 0.004 0.000 0.305 170 H C -0.439 174.758 175.328 -0.219 0.000 1.169 170 H CA 1.198 57.126 56.048 -0.199 0.000 1.144 170 H CB -2.397 27.305 29.762 -0.101 0.000 1.397 170 H HN 0.748 nan 8.280 nan 0.000 0.409 171 T N 0.847 115.281 114.554 -0.199 0.000 2.864 171 T HA 0.329 4.682 4.350 0.004 0.000 0.299 171 T C 0.530 175.081 174.700 -0.248 0.000 1.011 171 T CA -0.735 61.261 62.100 -0.174 0.000 0.975 171 T CB 1.918 70.707 68.868 -0.131 0.000 0.962 171 T HN 0.262 nan 8.240 nan 0.000 0.448 172 R N 3.046 123.394 120.500 -0.254 0.000 2.234 172 R HA 0.489 4.832 4.340 0.004 0.000 0.324 172 R C -0.443 175.730 176.300 -0.212 0.000 1.054 172 R CA -0.385 55.544 56.100 -0.284 0.000 0.912 172 R CB 0.434 30.560 30.300 -0.289 0.000 1.030 172 R HN 0.398 nan 8.270 nan 0.000 0.455 173 V N 5.147 124.930 119.914 -0.219 0.000 2.555 173 V HA 0.027 4.150 4.120 0.004 0.000 0.286 173 V C 0.696 176.634 176.094 -0.259 0.000 1.044 173 V CA 0.415 62.568 62.300 -0.245 0.000 1.026 173 V CB 1.420 33.076 31.823 -0.278 0.000 0.981 173 V HN 0.940 nan 8.190 nan 0.000 0.480 174 E N 1.972 122.014 120.200 -0.263 0.000 2.447 174 E HA 0.179 4.532 4.350 0.004 0.000 0.204 174 E C -0.155 176.304 176.600 -0.236 0.000 0.977 174 E CA 0.084 56.367 56.400 -0.195 0.000 0.950 174 E CB 0.701 30.328 29.700 -0.121 0.000 0.975 174 E HN 0.752 nan 8.360 nan 0.000 0.496 175 D N -1.390 118.760 120.400 -0.417 0.000 2.671 175 D HA 0.288 4.930 4.640 0.004 0.000 0.273 175 D C -1.744 174.188 176.300 -0.614 0.000 1.264 175 D CA -0.587 53.197 54.000 -0.360 0.000 0.788 175 D CB 1.129 41.857 40.800 -0.120 0.000 1.324 175 D HN -0.194 nan 8.370 nan 0.000 0.424 176 F N 0.432 120.383 119.950 0.003 0.000 2.576 176 F HA 0.421 4.951 4.527 0.004 0.000 0.313 176 F C -0.259 175.524 175.800 -0.029 0.000 1.078 176 F CA -0.820 57.172 58.000 -0.013 0.000 0.921 176 F CB 2.011 40.999 39.000 -0.019 0.000 1.232 176 F HN -0.045 nan 8.300 nan 0.000 0.459 177 D N 2.601 123.088 120.400 0.144 0.000 2.421 177 D HA 0.380 5.023 4.640 0.004 0.000 0.254 177 D C -1.302 174.999 176.300 0.003 0.000 1.238 177 D CA -0.201 53.831 54.000 0.053 0.000 0.919 177 D CB 0.814 41.633 40.800 0.031 0.000 1.152 177 D HN 0.214 nan 8.370 nan 0.000 0.552 178 I N 2.651 123.165 120.570 -0.093 0.000 2.377 178 I HA 0.392 4.564 4.170 0.004 0.000 0.293 178 I C 0.748 176.760 176.117 -0.175 0.000 0.987 178 I CA -0.661 60.502 61.300 -0.228 0.000 1.185 178 I CB 0.934 38.556 38.000 -0.630 0.000 1.341 178 I HN 0.353 nan 8.210 nan 0.000 0.455 179 S N 6.931 122.575 115.700 -0.093 0.000 2.709 179 S HA 0.645 5.118 4.470 0.004 0.000 0.302 179 S C -2.079 172.528 174.600 0.012 0.000 1.127 179 S CA -1.186 57.002 58.200 -0.019 0.000 0.905 179 S CB 2.008 65.210 63.200 0.004 0.000 1.151 179 S HN 0.428 nan 8.310 nan 0.000 0.510 180 P HA -0.060 nan 4.420 nan 0.000 0.219 180 P C 0.183 177.508 177.300 0.042 0.000 1.146 180 P CA 1.551 64.684 63.100 0.055 0.000 0.808 180 P CB -0.234 31.493 31.700 0.045 0.000 0.779 181 D N -1.458 118.962 120.400 0.034 0.000 2.535 181 D HA 0.116 4.759 4.640 0.004 0.000 0.229 181 D C 0.035 176.367 176.300 0.053 0.000 1.238 181 D CA -0.371 53.652 54.000 0.039 0.000 0.824 181 D CB 0.069 40.888 40.800 0.030 0.000 1.045 181 D HN 0.166 nan 8.370 nan 0.000 0.500 182 S N -0.904 114.824 115.700 0.047 0.000 2.595 182 S HA 0.599 5.072 4.470 0.004 0.000 0.270 182 S C -0.928 173.694 174.600 0.036 0.000 1.145 182 S CA -0.532 57.710 58.200 0.070 0.000 0.825 182 S CB 1.631 64.891 63.200 0.100 0.000 1.107 182 S HN 0.488 nan 8.310 nan 0.000 0.461 183 V N -1.148 118.798 119.914 0.052 0.000 2.914 183 V HA 0.942 5.065 4.120 0.004 0.000 0.314 183 V C -0.849 175.290 176.094 0.074 0.000 1.084 183 V CA -0.771 61.551 62.300 0.037 0.000 0.963 183 V CB 1.628 33.468 31.823 0.029 0.000 1.025 183 V HN 1.286 nan 8.190 nan 0.000 0.432 184 K N 3.006 123.457 120.400 0.086 0.000 2.501 184 K HA 0.738 5.061 4.320 0.004 0.000 0.252 184 K C -1.311 175.348 176.600 0.099 0.000 0.934 184 K CA -0.827 55.515 56.287 0.091 0.000 0.797 184 K CB 2.313 34.849 32.500 0.059 0.000 1.270 184 K HN 1.020 nan 8.250 nan 0.000 0.431 185 I N -0.487 120.131 120.570 0.079 0.000 2.603 185 I HA 0.547 4.719 4.170 0.004 0.000 0.300 185 I C -0.929 175.163 176.117 -0.041 0.000 1.017 185 I CA -0.753 60.531 61.300 -0.027 0.000 1.098 185 I CB 2.114 40.099 38.000 -0.024 0.000 1.279 185 I HN 0.523 nan 8.210 nan 0.000 0.437 186 E N 3.305 123.418 120.200 -0.145 0.000 2.187 186 E HA 0.556 4.909 4.350 0.004 0.000 0.268 186 E C -0.860 175.672 176.600 -0.113 0.000 0.896 186 E CA -0.705 55.634 56.400 -0.102 0.000 0.766 186 E CB 2.315 31.951 29.700 -0.108 0.000 1.142 186 E HN 0.840 nan 8.360 nan 0.000 0.408 187 T N -1.615 112.910 114.554 -0.049 0.000 2.864 187 T HA 0.525 4.878 4.350 0.004 0.000 0.299 187 T C 0.687 175.369 174.700 -0.030 0.000 1.166 187 T CA -0.329 61.742 62.100 -0.049 0.000 1.007 187 T CB 1.539 70.400 68.868 -0.012 0.000 1.219 187 T HN 0.314 nan 8.240 nan 0.000 0.506 188 A N 1.040 123.836 122.820 -0.040 0.000 2.019 188 A HA 0.003 4.326 4.320 0.004 0.000 0.219 188 A C 1.737 179.315 177.584 -0.011 0.000 1.164 188 A CA 1.543 53.562 52.037 -0.031 0.000 0.644 188 A CB -1.148 17.829 19.000 -0.038 0.000 0.805 188 A HN 0.907 nan 8.150 nan 0.000 0.449 189 N N -1.081 117.626 118.700 0.012 0.000 2.322 189 N HA 0.392 5.135 4.740 0.004 0.000 0.194 189 N C 0.406 175.956 175.510 0.066 0.000 1.126 189 N CA 0.306 53.381 53.050 0.042 0.000 0.845 189 N CB 0.447 38.968 38.487 0.057 0.000 0.976 189 N HN 0.591 nan 8.380 nan 0.000 0.475 190 G N -0.647 108.170 108.800 0.028 0.000 2.340 190 G HA2 -0.036 3.926 3.960 0.004 0.000 0.527 190 G HA3 -0.036 3.926 3.960 0.004 0.000 0.527 190 G C -1.384 173.430 174.900 -0.143 0.000 1.381 190 G CA -0.938 44.110 45.100 -0.087 0.000 1.001 190 G HN -0.002 nan 8.290 nan 0.000 0.626 191 S N -0.532 114.958 115.700 -0.350 0.000 2.537 191 S HA 0.875 5.348 4.470 0.004 0.000 0.301 191 S C -1.243 173.005 174.600 -0.588 0.000 1.092 191 S CA -0.403 57.638 58.200 -0.266 0.000 1.048 191 S CB 1.359 64.476 63.200 -0.139 0.000 1.053 191 S HN 0.551 nan 8.310 nan 0.000 0.501 192 Y N 0.367 120.680 120.300 0.022 0.000 2.524 192 Y HA 0.578 5.130 4.550 0.005 0.000 0.347 192 Y C 0.586 176.530 175.900 0.074 0.000 1.005 192 Y CA -0.881 57.263 58.100 0.073 0.000 1.025 192 Y CB 2.065 40.561 38.460 0.060 0.000 1.275 192 Y HN 0.698 nan 8.280 nan 0.000 0.460 193 T N -0.632 114.069 114.554 0.246 0.000 2.924 193 T HA 1.004 5.357 4.350 0.004 0.000 0.291 193 T C -0.613 174.119 174.700 0.053 0.000 1.045 193 T CA -0.573 61.631 62.100 0.173 0.000 1.015 193 T CB 2.099 71.097 68.868 0.217 0.000 1.103 193 T HN 1.066 nan 8.240 nan 0.000 0.496 194 A N 0.679 123.478 122.820 -0.034 0.000 2.536 194 A HA 0.669 4.992 4.320 0.004 0.000 0.293 194 A C -0.201 177.380 177.584 -0.006 0.000 1.119 194 A CA -0.634 51.253 52.037 -0.249 0.000 0.654 194 A CB 0.565 19.523 19.000 -0.071 0.000 1.291 194 A HN 0.694 nan 8.150 nan 0.000 0.439 195 D N 0.169 120.579 120.400 0.017 0.000 2.240 195 D HA 0.137 4.779 4.640 0.004 0.000 0.206 195 D C -0.043 176.287 176.300 0.050 0.000 0.963 195 D CA 1.233 55.291 54.000 0.097 0.000 0.863 195 D CB 0.311 41.181 40.800 0.115 0.000 0.973 195 D HN 0.322 nan 8.370 nan 0.000 0.501 196 K N 0.322 120.737 120.400 0.025 0.000 2.477 196 K HA 0.504 4.826 4.320 0.004 0.000 0.255 196 K C -1.066 175.538 176.600 0.007 0.000 0.952 196 K CA -0.926 55.370 56.287 0.017 0.000 0.826 196 K CB 2.970 35.478 32.500 0.014 0.000 1.331 196 K HN -0.081 nan 8.250 nan 0.000 0.437 197 L N 1.984 123.210 121.223 0.005 0.000 2.385 197 L HA 0.583 4.926 4.340 0.004 0.000 0.273 197 L C -1.366 175.502 176.870 -0.004 0.000 0.990 197 L CA -0.463 54.380 54.840 0.005 0.000 0.821 197 L CB 1.438 43.503 42.059 0.011 0.000 1.279 197 L HN 0.602 nan 8.230 nan 0.000 0.412 198 I N 5.308 125.876 120.570 -0.004 0.000 2.406 198 I HA 0.464 4.637 4.170 0.004 0.000 0.290 198 I C -0.892 175.229 176.117 0.008 0.000 0.999 198 I CA -0.877 60.419 61.300 -0.006 0.000 1.124 198 I CB 2.005 39.994 38.000 -0.019 0.000 1.289 198 I HN 0.284 nan 8.210 nan 0.000 0.441 199 V N 5.241 125.158 119.914 0.005 0.000 2.357 199 V HA 0.366 4.489 4.120 0.004 0.000 0.284 199 V C -0.008 176.120 176.094 0.057 0.000 1.018 199 V CA -0.342 61.973 62.300 0.024 0.000 0.841 199 V CB 1.337 33.127 31.823 -0.055 0.000 0.991 199 V HN 0.864 nan 8.190 nan 0.000 0.437 200 S N 3.783 119.534 115.700 0.085 0.000 2.359 200 S HA 0.418 4.891 4.470 0.004 0.000 0.148 200 S C -0.036 174.656 174.600 0.153 0.000 1.610 200 S CA -0.586 57.681 58.200 0.112 0.000 1.274 200 S CB 0.318 63.555 63.200 0.062 0.000 1.380 200 S HN 0.571 nan 8.310 nan 0.000 0.380 201 M N 2.134 121.853 119.600 0.198 0.000 2.530 201 M HA 0.297 4.779 4.480 0.004 0.000 0.231 201 M C 1.539 178.073 176.300 0.389 0.000 1.180 201 M CA 0.440 55.900 55.300 0.267 0.000 0.985 201 M CB -0.350 32.418 32.600 0.280 0.000 1.623 201 M HN 0.904 nan 8.290 nan 0.000 0.475 202 G N 1.500 110.495 108.800 0.325 0.000 2.611 202 G HA2 -0.412 3.551 3.960 0.004 0.000 0.301 202 G HA3 -0.412 3.551 3.960 0.004 0.000 0.301 202 G C 0.869 175.946 174.900 0.295 0.000 1.233 202 G CA 0.448 45.752 45.100 0.341 0.000 0.993 202 G HN 0.501 nan 8.290 nan 0.000 0.553 203 A N -1.317 121.642 122.820 0.232 0.000 2.024 203 A HA -0.003 4.319 4.320 0.004 0.000 0.220 203 A C 2.067 179.601 177.584 -0.083 0.000 1.164 203 A CA 2.158 54.172 52.037 -0.038 0.000 0.643 203 A CB -0.510 18.295 19.000 -0.324 0.000 0.806 203 A HN 0.714 nan 8.150 nan 0.000 0.451 204 W N 0.006 121.378 121.300 0.120 0.000 2.937 204 W HA -0.006 4.657 4.660 0.004 0.000 0.245 204 W C 1.432 178.011 176.519 0.099 0.000 1.306 204 W CA 0.498 57.907 57.345 0.106 0.000 1.470 204 W CB -0.649 28.878 29.460 0.113 0.000 1.132 204 W HN 0.588 nan 8.180 nan 0.000 0.675 205 N N 0.544 119.406 118.700 0.271 0.000 2.223 205 N HA -0.172 4.571 4.740 0.004 0.000 0.185 205 N C 2.008 177.590 175.510 0.120 0.000 1.016 205 N CA 1.842 55.001 53.050 0.182 0.000 0.863 205 N CB -0.203 38.365 38.487 0.135 0.000 0.983 205 N HN -0.077 nan 8.380 nan 0.000 0.429 206 S N 0.379 116.128 115.700 0.081 0.000 2.469 206 S HA -0.043 4.430 4.470 0.004 0.000 0.238 206 S C 1.417 176.043 174.600 0.044 0.000 0.998 206 S CA 0.838 59.059 58.200 0.034 0.000 0.957 206 S CB 0.040 63.229 63.200 -0.017 0.000 0.764 206 S HN 0.284 nan 8.310 nan 0.000 0.514 207 K N -0.593 119.860 120.400 0.089 0.000 2.399 207 K HA 0.338 4.661 4.320 0.004 0.000 0.196 207 K C 0.519 177.206 176.600 0.146 0.000 1.117 207 K CA -0.039 56.312 56.287 0.106 0.000 0.965 207 K CB 0.174 32.751 32.500 0.128 0.000 0.983 207 K HN 0.192 nan 8.250 nan 0.000 0.531 208 L N 0.908 122.246 121.223 0.193 0.000 2.693 208 L HA 0.203 4.545 4.340 0.004 0.000 0.235 208 L C 1.458 178.460 176.870 0.218 0.000 1.127 208 L CA 0.752 55.730 54.840 0.230 0.000 0.914 208 L CB -0.167 42.071 42.059 0.299 0.000 1.193 208 L HN 0.077 nan 8.230 nan 0.000 0.502 209 L N -0.444 120.861 121.223 0.136 0.000 2.291 209 L HA -0.116 4.227 4.340 0.004 0.000 0.214 209 L C 2.398 179.318 176.870 0.082 0.000 1.120 209 L CA 1.062 55.945 54.840 0.072 0.000 0.799 209 L CB -0.361 41.717 42.059 0.032 0.000 0.925 209 L HN 0.404 nan 8.230 nan 0.000 0.446 210 S N -1.002 114.757 115.700 0.098 0.000 2.442 210 S HA -0.121 4.351 4.470 0.004 0.000 0.236 210 S C 1.788 176.462 174.600 0.124 0.000 1.007 210 S CA 0.553 58.809 58.200 0.093 0.000 0.965 210 S CB -0.191 63.057 63.200 0.079 0.000 0.773 210 S HN 0.269 nan 8.310 nan 0.000 0.504 211 K N 0.980 121.485 120.400 0.174 0.000 2.504 211 K HA 0.256 4.579 4.320 0.004 0.000 0.195 211 K C 0.959 177.691 176.600 0.220 0.000 1.036 211 K CA 0.403 56.832 56.287 0.236 0.000 0.984 211 K CB -0.311 32.427 32.500 0.396 0.000 0.788 211 K HN 0.483 nan 8.250 nan 0.000 0.488 212 L N 0.388 121.691 121.223 0.133 0.000 3.014 212 L HA 0.177 4.520 4.340 0.004 0.000 0.263 212 L C 0.296 177.316 176.870 0.250 0.000 1.207 212 L CA -0.155 54.754 54.840 0.114 0.000 1.017 212 L CB -0.284 41.781 42.059 0.011 0.000 1.360 212 L HN 0.297 nan 8.230 nan 0.000 0.560 213 N N 0.908 119.709 118.700 0.169 0.000 2.741 213 N HA -0.186 4.556 4.740 0.004 0.000 0.250 213 N C -0.538 175.042 175.510 0.117 0.000 1.115 213 N CA 0.086 53.225 53.050 0.149 0.000 0.724 213 N CB -0.508 38.084 38.487 0.175 0.000 1.090 213 N HN 0.296 nan 8.380 nan 0.000 0.558 214 L N 0.546 121.815 121.223 0.076 0.000 2.334 214 L HA 0.415 4.757 4.340 0.004 0.000 0.276 214 L C -0.191 176.685 176.870 0.010 0.000 1.014 214 L CA -0.675 54.166 54.840 0.001 0.000 0.815 214 L CB 1.650 43.666 42.059 -0.072 0.000 1.268 214 L HN 0.026 nan 8.230 nan 0.000 0.428 215 D N 4.110 124.508 120.400 -0.004 0.000 2.404 215 D HA 0.455 5.097 4.640 0.004 0.000 0.267 215 D C -0.999 175.298 176.300 -0.006 0.000 1.194 215 D CA -0.113 53.889 54.000 0.004 0.000 0.910 215 D CB 0.547 41.353 40.800 0.010 0.000 1.090 215 D HN 0.257 nan 8.370 nan 0.000 0.511 216 I N 3.025 123.591 120.570 -0.006 0.000 2.466 216 I HA 0.340 4.512 4.170 0.004 0.000 0.289 216 I C -2.156 173.961 176.117 0.001 0.000 1.026 216 I CA -2.337 58.958 61.300 -0.008 0.000 1.078 216 I CB 2.298 40.287 38.000 -0.019 0.000 1.249 216 I HN 0.052 nan 8.210 nan 0.000 0.429 217 P HA 0.218 nan 4.420 nan 0.000 0.261 217 P C -1.121 176.188 177.300 0.014 0.000 1.203 217 P CA 0.307 63.412 63.100 0.009 0.000 0.767 217 P CB 0.239 31.946 31.700 0.012 0.000 0.785 218 L N 3.455 124.685 121.223 0.011 0.000 2.446 218 L HA 0.378 4.721 4.340 0.004 0.000 0.268 218 L C -0.202 176.670 176.870 0.004 0.000 0.975 218 L CA -0.741 54.111 54.840 0.020 0.000 0.848 218 L CB 2.191 44.261 42.059 0.018 0.000 1.225 218 L HN 0.194 nan 8.230 nan 0.000 0.410 219 Q N 5.603 125.419 119.800 0.027 0.000 2.348 219 Q HA 0.517 4.859 4.340 0.004 0.000 0.265 219 Q C -2.667 173.294 176.000 -0.066 0.000 0.998 219 Q CA -1.778 53.985 55.803 -0.067 0.000 0.831 219 Q CB 2.176 30.859 28.738 -0.091 0.000 1.251 219 Q HN 0.159 nan 8.270 nan 0.000 0.456 220 P HA 0.234 nan 4.420 nan 0.000 0.284 220 P C -1.443 175.669 177.300 -0.313 0.000 1.253 220 P CA -0.067 62.956 63.100 -0.127 0.000 0.800 220 P CB 0.541 32.128 31.700 -0.189 0.000 0.961 221 Y N 0.231 120.452 120.300 -0.132 0.000 2.477 221 Y HA 0.445 4.998 4.550 0.005 0.000 0.347 221 Y C 0.796 176.518 175.900 -0.296 0.000 0.981 221 Y CA -0.968 56.990 58.100 -0.236 0.000 1.033 221 Y CB 2.220 40.512 38.460 -0.280 0.000 1.245 221 Y HN 0.165 nan 8.280 nan 0.000 0.455 222 R N 3.045 123.434 120.500 -0.186 0.000 2.267 222 R HA 0.285 4.628 4.340 0.004 0.000 0.319 222 R C -1.220 174.893 176.300 -0.312 0.000 1.067 222 R CA -0.290 55.682 56.100 -0.214 0.000 0.936 222 R CB 0.461 30.634 30.300 -0.210 0.000 1.006 222 R HN 0.620 nan 8.270 nan 0.000 0.452 223 Q N 4.539 124.157 119.800 -0.303 0.000 2.309 223 Q HA 0.225 4.568 4.340 0.004 0.000 0.270 223 Q C -0.446 175.488 176.000 -0.110 0.000 1.023 223 Q CA -0.677 54.915 55.803 -0.352 0.000 0.758 223 Q CB 2.014 30.283 28.738 -0.782 0.000 1.247 223 Q HN 0.595 nan 8.270 nan 0.000 0.455 224 V N -0.036 119.876 119.914 -0.003 0.000 2.973 224 V HA 0.902 5.024 4.120 0.004 0.000 0.314 224 V C 0.148 176.379 176.094 0.228 0.000 1.066 224 V CA -0.723 61.683 62.300 0.177 0.000 1.021 224 V CB 1.728 33.702 31.823 0.251 0.000 1.076 224 V HN 0.471 nan 8.190 nan 0.000 0.462 225 V N -0.620 119.458 119.914 0.273 0.000 3.049 225 V HA 1.041 5.164 4.120 0.004 0.000 0.309 225 V C 0.033 176.154 176.094 0.045 0.000 1.148 225 V CA 0.058 62.435 62.300 0.128 0.000 0.990 225 V CB 1.200 33.021 31.823 -0.003 0.000 1.039 225 V HN 1.532 nan 8.190 nan 0.000 0.430 226 G N 1.383 110.158 108.800 -0.043 0.000 2.571 226 G HA2 0.751 4.714 3.960 0.004 0.000 0.304 226 G HA3 0.751 4.714 3.960 0.004 0.000 0.304 226 G C -1.770 172.890 174.900 -0.399 0.000 1.314 226 G CA -0.723 44.167 45.100 -0.350 0.000 0.975 226 G HN 0.618 nan 8.290 nan 0.000 0.485 227 F N 0.499 120.107 119.950 -0.569 0.000 2.427 227 F HA 0.620 5.149 4.527 0.004 0.000 0.346 227 F C -0.409 175.056 175.800 -0.558 0.000 1.120 227 F CA -0.498 57.313 58.000 -0.316 0.000 1.033 227 F CB 1.948 40.819 39.000 -0.215 0.000 1.126 227 F HN 0.219 nan 8.300 nan 0.000 0.462 228 F N 0.920 120.914 119.950 0.073 0.000 2.532 228 F HA 0.364 4.893 4.527 0.004 0.000 0.321 228 F C 0.127 175.925 175.800 -0.003 0.000 1.089 228 F CA -1.248 56.760 58.000 0.014 0.000 0.926 228 F CB 1.489 40.469 39.000 -0.034 0.000 1.168 228 F HN 0.299 nan 8.300 nan 0.000 0.459 229 E N 1.606 121.897 120.200 0.152 0.000 2.415 229 E HA 0.351 4.703 4.350 0.004 0.000 0.263 229 E C -1.041 175.594 176.600 0.058 0.000 0.995 229 E CA 0.330 56.781 56.400 0.085 0.000 0.915 229 E CB 0.519 30.255 29.700 0.060 0.000 0.951 229 E HN 0.583 nan 8.360 nan 0.000 0.449 230 S N 2.946 118.664 115.700 0.030 0.000 2.661 230 S HA 0.243 4.716 4.470 0.004 0.000 0.285 230 S C -1.253 173.391 174.600 0.073 0.000 1.138 230 S CA -1.004 57.185 58.200 -0.019 0.000 0.855 230 S CB 1.132 64.246 63.200 -0.142 0.000 1.136 230 S HN 0.615 nan 8.310 nan 0.000 0.484 231 D N 1.426 121.924 120.400 0.163 0.000 2.344 231 D HA 0.110 4.753 4.640 0.004 0.000 0.253 231 D C 0.826 177.224 176.300 0.164 0.000 1.255 231 D CA 0.022 54.119 54.000 0.161 0.000 0.894 231 D CB 0.458 41.361 40.800 0.173 0.000 1.067 231 D HN 0.355 nan 8.370 nan 0.000 0.492 232 E N 1.728 121.984 120.200 0.093 0.000 2.265 232 E HA -0.140 4.213 4.350 0.004 0.000 0.196 232 E C 1.653 178.278 176.600 0.040 0.000 0.996 232 E CA 0.581 57.025 56.400 0.074 0.000 0.832 232 E CB -0.054 29.683 29.700 0.061 0.000 0.756 232 E HN 0.589 nan 8.360 nan 0.000 0.491 233 S N -0.081 115.631 115.700 0.020 0.000 2.555 233 S HA 0.011 4.483 4.470 0.004 0.000 0.230 233 S C 1.571 176.141 174.600 -0.050 0.000 0.978 233 S CA 0.550 58.748 58.200 -0.004 0.000 0.934 233 S CB 0.159 63.356 63.200 -0.005 0.000 0.766 233 S HN 0.136 nan 8.310 nan 0.000 0.533 234 K N -0.928 119.396 120.400 -0.127 0.000 2.443 234 K HA 0.254 4.577 4.320 0.004 0.000 0.200 234 K C 0.390 176.688 176.600 -0.504 0.000 1.278 234 K CA 0.298 56.378 56.287 -0.346 0.000 0.925 234 K CB 0.215 32.316 32.500 -0.666 0.000 1.225 234 K HN 0.406 nan 8.250 nan 0.000 0.514 235 Y N 0.838 120.994 120.300 -0.240 0.000 2.507 235 Y HA 0.263 4.817 4.550 0.005 0.000 0.254 235 Y C 0.741 176.549 175.900 -0.154 0.000 1.171 235 Y CA -0.445 57.346 58.100 -0.516 0.000 1.238 235 Y CB 0.991 39.071 38.460 -0.633 0.000 1.148 235 Y HN -0.144 nan 8.280 nan 0.000 0.525 236 S N 0.922 116.671 115.700 0.081 0.000 2.565 236 S HA -0.022 4.450 4.470 0.004 0.000 0.276 236 S C 1.388 176.054 174.600 0.109 0.000 1.326 236 S CA -0.312 57.937 58.200 0.081 0.000 1.045 236 S CB 0.541 63.788 63.200 0.079 0.000 0.918 236 S HN 0.569 nan 8.310 nan 0.000 0.505 237 N N 3.109 121.820 118.700 0.019 0.000 2.205 237 N HA -0.138 4.605 4.740 0.004 0.000 0.186 237 N C 0.848 176.438 175.510 0.135 0.000 1.015 237 N CA 1.930 55.007 53.050 0.044 0.000 0.862 237 N CB -0.160 38.334 38.487 0.011 0.000 0.986 237 N HN 0.616 nan 8.380 nan 0.000 0.429 238 D N -0.300 120.176 120.400 0.126 0.000 2.263 238 D HA -0.114 4.528 4.640 0.004 0.000 0.208 238 D C 0.875 177.240 176.300 0.109 0.000 0.971 238 D CA 0.659 54.730 54.000 0.119 0.000 0.867 238 D CB -0.022 40.839 40.800 0.101 0.000 0.929 238 D HN 0.389 nan 8.370 nan 0.000 0.492 239 I N 0.747 121.387 120.570 0.117 0.000 3.889 239 I HA 0.004 4.177 4.170 0.004 0.000 0.332 239 I C -0.682 175.529 176.117 0.156 0.000 1.493 239 I CA -0.002 61.364 61.300 0.111 0.000 1.158 239 I CB -0.183 37.867 38.000 0.083 0.000 1.117 239 I HN -0.243 nan 8.210 nan 0.000 0.411 240 D N 0.219 120.725 120.400 0.176 0.000 2.870 240 D HA -0.306 4.336 4.640 0.004 0.000 0.228 240 D C 0.101 176.557 176.300 0.261 0.000 1.147 240 D CA 0.731 54.858 54.000 0.210 0.000 0.757 240 D CB -1.849 39.064 40.800 0.188 0.000 1.091 240 D HN 0.335 nan 8.370 nan 0.000 0.429 241 F N 1.281 121.305 119.950 0.123 0.000 2.495 241 F HA 0.304 4.834 4.527 0.005 0.000 0.365 241 F C -1.621 174.207 175.800 0.046 0.000 1.090 241 F CA -1.132 56.917 58.000 0.083 0.000 1.235 241 F CB 0.845 39.883 39.000 0.064 0.000 1.119 241 F HN -0.147 nan 8.300 nan 0.000 0.562 242 P HA 0.283 nan 4.420 nan 0.000 0.281 242 P C -0.573 176.680 177.300 -0.080 0.000 1.281 242 P CA -0.403 62.567 63.100 -0.217 0.000 0.811 242 P CB 1.051 32.596 31.700 -0.258 0.000 1.154 243 G N -0.273 108.512 108.800 -0.026 0.000 2.599 243 G HA2 0.555 4.517 3.960 0.004 0.000 0.264 243 G HA3 0.555 4.517 3.960 0.004 0.000 0.264 243 G C -0.961 173.881 174.900 -0.096 0.000 1.200 243 G CA -0.456 44.547 45.100 -0.162 0.000 0.896 243 G HN 0.569 nan 8.290 nan 0.000 0.536 244 F N -2.054 117.694 119.950 -0.337 0.000 2.693 244 F HA 0.737 5.267 4.527 0.004 0.000 0.309 244 F C -0.845 174.795 175.800 -0.267 0.000 1.129 244 F CA -1.687 56.137 58.000 -0.293 0.000 0.948 244 F CB 2.135 40.949 39.000 -0.309 0.000 1.315 244 F HN 0.579 nan 8.300 nan 0.000 0.447 245 M N 4.286 123.858 119.600 -0.048 0.000 2.238 245 M HA 0.706 5.189 4.480 0.004 0.000 0.278 245 M C -2.028 174.251 176.300 -0.035 0.000 1.040 245 M CA -0.585 54.658 55.300 -0.094 0.000 0.969 245 M CB 1.901 34.428 32.600 -0.122 0.000 1.694 245 M HN 1.011 nan 8.290 nan 0.000 0.472 246 V N 0.962 120.810 119.914 -0.110 0.000 3.130 246 V HA 0.762 4.885 4.120 0.004 0.000 0.310 246 V C -1.469 174.617 176.094 -0.013 0.000 1.158 246 V CA -0.678 61.517 62.300 -0.175 0.000 1.029 246 V CB 2.128 33.499 31.823 -0.753 0.000 1.057 246 V HN 0.935 nan 8.190 nan 0.000 0.436 247 E N 1.185 121.442 120.200 0.094 0.000 2.176 247 E HA 0.713 5.065 4.350 0.004 0.000 0.267 247 E C -0.777 175.943 176.600 0.199 0.000 0.893 247 E CA -0.689 55.797 56.400 0.143 0.000 0.761 247 E CB 2.064 31.843 29.700 0.133 0.000 1.133 247 E HN 1.147 nan 8.360 nan 0.000 0.409 248 V N 1.288 121.367 119.914 0.275 0.000 3.181 248 V HA 0.579 4.702 4.120 0.004 0.000 0.314 248 V C -2.160 174.102 176.094 0.279 0.000 1.173 248 V CA -1.887 60.605 62.300 0.319 0.000 1.052 248 V CB 1.036 33.081 31.823 0.371 0.000 1.123 248 V HN 0.584 nan 8.190 nan 0.000 0.454 249 P HA -0.169 nan 4.420 nan 0.000 0.216 249 P C 1.030 178.452 177.300 0.203 0.000 1.154 249 P CA 2.162 65.388 63.100 0.210 0.000 0.865 249 P CB -0.142 31.679 31.700 0.202 0.000 0.789 250 N N -1.026 117.829 118.700 0.258 0.000 2.383 250 N HA 0.121 4.863 4.740 0.004 0.000 0.192 250 N C 0.788 176.493 175.510 0.324 0.000 1.141 250 N CA 0.971 54.175 53.050 0.257 0.000 0.851 250 N CB 0.090 38.721 38.487 0.240 0.000 0.976 250 N HN 0.186 nan 8.380 nan 0.000 0.465 251 G N 0.008 108.992 108.800 0.307 0.000 2.293 251 G HA2 0.085 4.048 3.960 0.004 0.000 0.282 251 G HA3 0.085 4.048 3.960 0.004 0.000 0.282 251 G C -1.762 173.284 174.900 0.244 0.000 1.299 251 G CA -0.816 44.439 45.100 0.258 0.000 1.018 251 G HN 0.125 nan 8.290 nan 0.000 0.478 252 I N 0.700 121.334 120.570 0.108 0.000 2.392 252 I HA 0.579 4.752 4.170 0.004 0.000 0.295 252 I C -0.598 175.523 176.117 0.006 0.000 0.985 252 I CA -0.665 60.660 61.300 0.042 0.000 1.221 252 I CB 1.457 39.388 38.000 -0.115 0.000 1.366 252 I HN 0.481 nan 8.210 nan 0.000 0.467 253 Y N 5.140 125.425 120.300 -0.024 0.000 2.562 253 Y HA 0.579 5.131 4.550 0.004 0.000 0.343 253 Y C -0.619 175.168 175.900 -0.189 0.000 1.025 253 Y CA -0.728 57.270 58.100 -0.171 0.000 1.082 253 Y CB 2.052 40.091 38.460 -0.702 0.000 1.264 253 Y HN 0.442 nan 8.280 nan 0.000 0.478 254 Y N -1.138 119.024 120.300 -0.229 0.000 2.562 254 Y HA 0.975 5.528 4.550 0.004 0.000 0.345 254 Y C -0.578 174.785 175.900 -0.895 0.000 1.045 254 Y CA -1.703 56.054 58.100 -0.570 0.000 1.028 254 Y CB 1.635 39.807 38.460 -0.479 0.000 1.297 254 Y HN 0.734 nan 8.280 nan 0.000 0.463 255 G N 0.767 108.503 108.800 -1.774 0.000 2.550 255 G HA2 0.632 4.595 3.960 0.004 0.000 0.293 255 G HA3 0.632 4.595 3.960 0.004 0.000 0.293 255 G C -2.490 171.515 174.900 -1.492 0.000 1.402 255 G CA -1.127 43.014 45.100 -1.598 0.000 0.784 255 G HN 0.551 nan 8.290 nan 0.000 0.482 256 F N 0.653 120.417 119.950 -0.310 0.000 2.576 256 F HA 0.611 5.141 4.527 0.005 0.000 0.313 256 F C -1.969 173.872 175.800 0.067 0.000 1.078 256 F CA -1.805 56.156 58.000 -0.065 0.000 0.921 256 F CB 2.944 41.934 39.000 -0.017 0.000 1.232 256 F HN 0.247 nan 8.300 nan 0.000 0.459 257 P HA 0.023 nan 4.420 nan 0.000 0.273 257 P C -0.449 176.730 177.300 -0.201 0.000 1.250 257 P CA -0.290 62.883 63.100 0.121 0.000 0.793 257 P CB 1.123 32.846 31.700 0.039 0.000 1.011 258 S N 0.344 115.996 115.700 -0.080 0.000 2.510 258 S HA 0.300 4.773 4.470 0.004 0.000 0.279 258 S C -0.841 173.694 174.600 -0.108 0.000 1.284 258 S CA -0.404 57.786 58.200 -0.017 0.000 1.059 258 S CB -1.138 62.102 63.200 0.066 0.000 0.901 258 S HN 0.198 nan 8.310 nan 0.000 0.491 259 F N 2.890 122.961 119.950 0.201 0.000 2.426 259 F HA 0.497 5.026 4.527 0.004 0.000 0.348 259 F C 1.412 177.281 175.800 0.115 0.000 1.124 259 F CA -0.202 57.902 58.000 0.173 0.000 1.008 259 F CB 1.492 40.622 39.000 0.218 0.000 1.139 259 F HN 0.849 nan 8.300 nan 0.000 0.452 260 G N 2.171 111.125 108.800 0.256 0.000 2.341 260 G HA2 -0.033 3.930 3.960 0.004 0.000 0.292 260 G HA3 -0.033 3.930 3.960 0.004 0.000 0.292 260 G C 1.058 176.027 174.900 0.115 0.000 1.021 260 G CA 0.561 45.750 45.100 0.150 0.000 0.905 260 G HN 1.769 nan 8.290 nan 0.000 0.508 261 G N -2.242 106.628 108.800 0.117 0.000 2.153 261 G HA2 -0.182 3.780 3.960 0.004 0.000 0.252 261 G HA3 -0.182 3.780 3.960 0.004 0.000 0.252 261 G C 2.001 176.956 174.900 0.092 0.000 0.994 261 G CA 1.644 46.798 45.100 0.090 0.000 0.698 261 G HN 2.299 nan 8.290 nan 0.000 0.521 262 C N -0.614 118.767 119.300 0.136 0.000 2.472 262 C HA 0.546 5.009 4.460 0.004 0.000 0.278 262 C C 1.780 176.888 174.990 0.196 0.000 1.447 262 C CA 0.202 59.297 59.018 0.129 0.000 1.773 262 C CB -1.232 26.615 27.740 0.179 0.000 1.793 262 C HN 2.464 nan 8.230 nan 0.000 0.544 263 G N 0.216 109.129 108.800 0.189 0.000 2.675 263 G HA2 0.027 3.989 3.960 0.004 0.000 0.686 263 G HA3 0.027 3.989 3.960 0.004 0.000 0.686 263 G C -0.827 174.193 174.900 0.200 0.000 1.215 263 G CA -0.231 44.977 45.100 0.181 0.000 0.777 263 G HN 1.134 nan 8.290 nan 0.000 0.638 264 L N 0.674 121.963 121.223 0.110 0.000 2.453 264 L HA 0.610 4.953 4.340 0.004 0.000 0.272 264 L C 0.754 177.688 176.870 0.108 0.000 1.182 264 L CA -0.128 54.766 54.840 0.089 0.000 0.858 264 L CB 0.440 42.464 42.059 -0.057 0.000 1.120 264 L HN 0.740 nan 8.230 nan 0.000 0.474 265 K N 5.125 125.537 120.400 0.020 0.000 2.182 265 K HA 0.587 4.909 4.320 0.004 0.000 0.262 265 K C -1.648 174.932 176.600 -0.034 0.000 0.957 265 K CA -0.790 55.346 56.287 -0.252 0.000 0.842 265 K CB 1.545 33.623 32.500 -0.703 0.000 1.099 265 K HN 0.587 nan 8.250 nan 0.000 0.438 266 L N 2.245 123.439 121.223 -0.047 0.000 2.409 266 L HA 0.725 5.067 4.340 0.004 0.000 0.262 266 L C -1.008 175.726 176.870 -0.228 0.000 0.992 266 L CA -0.105 54.663 54.840 -0.121 0.000 0.817 266 L CB 2.350 44.435 42.059 0.044 0.000 1.350 266 L HN 0.780 nan 8.230 nan 0.000 0.411 267 G N 1.495 109.913 108.800 -0.637 0.000 2.612 267 G HA2 0.453 4.416 3.960 0.004 0.000 0.298 267 G HA3 0.453 4.416 3.960 0.004 0.000 0.298 267 G C -2.426 172.251 174.900 -0.372 0.000 1.336 267 G CA -0.392 44.341 45.100 -0.611 0.000 0.953 267 G HN 0.466 nan 8.290 nan 0.000 0.482 268 Y N 1.197 121.388 120.300 -0.182 0.000 2.334 268 Y HA 0.437 4.990 4.550 0.004 0.000 0.336 268 Y C 0.893 176.768 175.900 -0.041 0.000 0.960 268 Y CA -1.359 56.537 58.100 -0.340 0.000 1.164 268 Y CB 1.410 39.712 38.460 -0.263 0.000 1.155 268 Y HN 0.748 nan 8.280 nan 0.000 0.478 269 H N 2.259 121.315 119.070 -0.024 0.000 2.384 269 H HA 0.020 4.579 4.556 0.005 0.000 0.300 269 H C 1.523 176.695 175.328 -0.261 0.000 1.057 269 H CA 2.356 58.413 56.048 0.016 0.000 1.370 269 H CB 0.361 30.145 29.762 0.036 0.000 1.417 269 H HN 0.715 nan 8.280 nan 0.000 0.527 270 T N 0.351 114.555 114.554 -0.582 0.000 2.759 270 T HA -0.096 4.257 4.350 0.004 0.000 0.269 270 T C 0.218 174.545 174.700 -0.622 0.000 1.042 270 T CA 1.302 63.046 62.100 -0.593 0.000 1.140 270 T CB -0.293 68.333 68.868 -0.403 0.000 0.864 270 T HN 0.201 nan 8.240 nan 0.000 0.455 271 F N 0.579 119.892 119.950 -1.062 0.000 2.522 271 F HA 0.655 5.184 4.527 0.004 0.000 0.324 271 F C 0.040 175.544 175.800 -0.493 0.000 1.077 271 F CA -0.743 56.849 58.000 -0.679 0.000 0.944 271 F CB 1.683 40.333 39.000 -0.583 0.000 1.175 271 F HN 0.068 nan 8.300 nan 0.000 0.468 272 G N 3.568 111.397 108.800 -1.618 0.000 2.632 272 G HA2 0.441 4.404 3.960 0.004 0.000 0.292 272 G HA3 0.441 4.404 3.960 0.004 0.000 0.292 272 G C -2.210 172.077 174.900 -1.022 0.000 1.465 272 G CA -0.958 43.429 45.100 -1.189 0.000 0.824 272 G HN 0.593 nan 8.290 nan 0.000 0.509 273 Q N 0.766 120.149 119.800 -0.695 0.000 2.288 273 Q HA 0.384 4.726 4.340 0.004 0.000 0.254 273 Q C 0.125 175.928 176.000 -0.327 0.000 0.932 273 Q CA -0.035 55.502 55.803 -0.444 0.000 0.902 273 Q CB 1.339 29.812 28.738 -0.443 0.000 1.203 273 Q HN 0.395 nan 8.270 nan 0.000 0.415 274 K N 2.598 122.800 120.400 -0.330 0.000 2.379 274 K HA 0.311 4.633 4.320 0.004 0.000 0.284 274 K C -0.312 176.101 176.600 -0.311 0.000 1.044 274 K CA -0.051 55.937 56.287 -0.498 0.000 0.974 274 K CB 0.122 32.374 32.500 -0.414 0.000 0.962 274 K HN 0.511 nan 8.250 nan 0.000 0.474 275 I N -1.856 118.526 120.570 -0.313 0.000 3.354 275 I HA 0.408 4.580 4.170 0.004 0.000 0.316 275 I C -0.992 175.009 176.117 -0.194 0.000 1.182 275 I CA -0.946 60.236 61.300 -0.196 0.000 0.942 275 I CB 1.588 39.495 38.000 -0.155 0.000 1.299 275 I HN 0.364 nan 8.210 nan 0.000 0.473 276 D N 2.067 122.379 120.400 -0.147 0.000 2.278 276 D HA 0.406 5.049 4.640 0.004 0.000 0.245 276 D C -2.056 174.127 176.300 -0.195 0.000 1.052 276 D CA -2.004 51.903 54.000 -0.154 0.000 0.834 276 D CB 2.866 43.614 40.800 -0.086 0.000 1.194 276 D HN 0.429 nan 8.370 nan 0.000 0.481 277 P HA -0.083 nan 4.420 nan 0.000 0.223 277 P C 0.359 177.546 177.300 -0.189 0.000 1.144 277 P CA 0.833 63.602 63.100 -0.552 0.000 0.783 277 P CB 0.604 31.441 31.700 -1.438 0.000 0.771 278 D N -0.857 119.536 120.400 -0.011 0.000 2.367 278 D HA 0.003 4.645 4.640 0.004 0.000 0.207 278 D C 1.482 177.843 176.300 0.102 0.000 1.034 278 D CA 1.174 55.283 54.000 0.182 0.000 0.861 278 D CB 0.158 41.096 40.800 0.230 0.000 0.943 278 D HN 0.329 nan 8.370 nan 0.000 0.515 279 T N -1.879 112.695 114.554 0.033 0.000 3.043 279 T HA 0.225 4.577 4.350 0.004 0.000 0.272 279 T C 0.884 175.594 174.700 0.018 0.000 0.990 279 T CA -0.428 61.690 62.100 0.029 0.000 0.897 279 T CB 0.289 69.167 68.868 0.018 0.000 1.111 279 T HN 0.009 nan 8.240 nan 0.000 0.529 280 I N 2.522 123.092 120.570 -0.001 0.000 2.815 280 I HA 0.138 4.310 4.170 0.004 0.000 0.291 280 I C 0.112 176.253 176.117 0.039 0.000 1.209 280 I CA -0.134 61.169 61.300 0.004 0.000 1.431 280 I CB 0.509 38.489 38.000 -0.033 0.000 1.351 280 I HN 0.253 nan 8.210 nan 0.000 0.585 281 N N 6.156 124.898 118.700 0.070 0.000 2.406 281 N HA 0.194 4.936 4.740 0.004 0.000 0.251 281 N C 0.228 175.789 175.510 0.085 0.000 1.069 281 N CA -0.575 52.519 53.050 0.072 0.000 0.947 281 N CB 0.553 39.085 38.487 0.076 0.000 1.111 281 N HN 0.541 nan 8.380 nan 0.000 0.497 282 R N 1.931 122.471 120.500 0.066 0.000 2.335 282 R HA 0.019 4.361 4.340 0.004 0.000 0.223 282 R C -0.255 176.105 176.300 0.100 0.000 0.940 282 R CA 0.170 56.317 56.100 0.078 0.000 1.086 282 R CB 0.041 30.368 30.300 0.045 0.000 1.073 282 R HN 0.645 nan 8.270 nan 0.000 0.504 283 E N 1.114 121.372 120.200 0.096 0.000 2.174 283 E HA 0.067 4.420 4.350 0.004 0.000 0.282 283 E C -1.149 175.546 176.600 0.158 0.000 0.992 283 E CA -0.575 55.893 56.400 0.114 0.000 0.803 283 E CB 0.652 30.391 29.700 0.066 0.000 1.090 283 E HN -0.067 nan 8.360 nan 0.000 0.396 284 F N 3.926 123.918 119.950 0.070 0.000 2.484 284 F HA 0.378 4.908 4.527 0.004 0.000 0.360 284 F C 1.223 177.073 175.800 0.083 0.000 1.101 284 F CA 1.395 59.448 58.000 0.088 0.000 1.251 284 F CB 0.876 39.918 39.000 0.071 0.000 1.132 284 F HN 0.699 nan 8.300 nan 0.000 0.570 285 G N 3.304 111.813 108.800 -0.485 0.000 2.195 285 G HA2 -0.279 3.683 3.960 0.004 0.000 0.224 285 G HA3 -0.279 3.683 3.960 0.004 0.000 0.224 285 G C 0.711 175.562 174.900 -0.080 0.000 0.990 285 G CA 0.317 45.298 45.100 -0.197 0.000 0.639 285 G HN 1.471 nan 8.290 nan 0.000 0.514 286 V N -2.610 117.259 119.914 -0.076 0.000 3.141 286 V HA 0.381 4.504 4.120 0.004 0.000 0.265 286 V C 1.013 176.951 176.094 -0.260 0.000 1.126 286 V CA 0.868 63.075 62.300 -0.154 0.000 1.141 286 V CB -0.764 30.936 31.823 -0.204 0.000 0.743 286 V HN 0.427 nan 8.190 nan 0.000 0.492 287 Y N 0.751 121.000 120.300 -0.086 0.000 2.393 287 Y HA 0.550 5.103 4.550 0.005 0.000 0.341 287 Y C -1.379 174.486 175.900 -0.058 0.000 0.988 287 Y CA -2.328 55.744 58.100 -0.046 0.000 1.078 287 Y CB 1.865 40.315 38.460 -0.017 0.000 1.203 287 Y HN -0.134 nan 8.280 nan 0.000 0.453 288 P HA -0.154 nan 4.420 nan 0.000 0.218 288 P C 0.329 177.675 177.300 0.076 0.000 1.149 288 P CA 1.475 64.618 63.100 0.071 0.000 0.817 288 P CB 0.450 32.184 31.700 0.057 0.000 0.785 289 E N 0.142 120.403 120.200 0.102 0.000 2.204 289 E HA -0.164 4.188 4.350 0.004 0.000 0.195 289 E C 1.683 178.346 176.600 0.105 0.000 0.990 289 E CA 1.006 57.461 56.400 0.091 0.000 0.821 289 E CB -0.867 28.885 29.700 0.087 0.000 0.750 289 E HN 0.259 nan 8.360 nan 0.000 0.477 290 D N 0.712 121.126 120.400 0.023 0.000 2.127 290 D HA -0.228 4.415 4.640 0.004 0.000 0.190 290 D C 1.850 178.162 176.300 0.020 0.000 1.000 290 D CA 1.537 55.445 54.000 -0.154 0.000 0.839 290 D CB -0.141 40.247 40.800 -0.687 0.000 0.955 290 D HN 0.333 nan 8.370 nan 0.000 0.446 291 E N -0.174 120.075 120.200 0.082 0.000 2.216 291 E HA -0.071 4.282 4.350 0.004 0.000 0.192 291 E C 1.960 178.716 176.600 0.261 0.000 0.973 291 E CA 0.714 57.326 56.400 0.353 0.000 0.851 291 E CB 0.176 30.109 29.700 0.389 0.000 0.804 291 E HN 0.218 nan 8.360 nan 0.000 0.477 292 S N 0.213 116.007 115.700 0.157 0.000 2.402 292 S HA -0.116 4.357 4.470 0.004 0.000 0.229 292 S C 1.582 176.239 174.600 0.094 0.000 1.021 292 S CA 1.285 59.550 58.200 0.108 0.000 0.974 292 S CB -0.549 62.692 63.200 0.068 0.000 0.800 292 S HN 0.288 nan 8.310 nan 0.000 0.484 293 N N 1.266 120.035 118.700 0.115 0.000 2.223 293 N HA 0.074 4.817 4.740 0.004 0.000 0.185 293 N C 1.683 177.282 175.510 0.149 0.000 1.016 293 N CA 1.309 54.411 53.050 0.087 0.000 0.863 293 N CB -0.311 38.259 38.487 0.137 0.000 0.983 293 N HN 0.396 nan 8.380 nan 0.000 0.429 294 L N 0.563 121.909 121.223 0.206 0.000 2.044 294 L HA -0.054 4.289 4.340 0.004 0.000 0.205 294 L C 2.301 179.172 176.870 0.001 0.000 1.075 294 L CA 0.985 55.932 54.840 0.179 0.000 0.747 294 L CB -0.353 41.893 42.059 0.312 0.000 0.903 294 L HN 0.108 nan 8.230 nan 0.000 0.435 295 R N 0.281 120.766 120.500 -0.026 0.000 2.120 295 R HA -0.109 4.233 4.340 0.004 0.000 0.234 295 R C 2.413 178.662 176.300 -0.086 0.000 1.123 295 R CA 1.161 57.189 56.100 -0.120 0.000 0.975 295 R CB -0.475 29.798 30.300 -0.044 0.000 0.866 295 R HN 0.352 nan 8.270 nan 0.000 0.446 296 A N 0.935 123.737 122.820 -0.031 0.000 1.940 296 A HA -0.211 4.112 4.320 0.004 0.000 0.219 296 A C 1.926 179.459 177.584 -0.085 0.000 1.176 296 A CA 1.234 53.242 52.037 -0.049 0.000 0.631 296 A CB -0.547 18.447 19.000 -0.010 0.000 0.814 296 A HN 0.391 nan 8.150 nan 0.000 0.446 297 F N 0.411 120.213 119.950 -0.246 0.000 2.098 297 F HA -0.036 4.494 4.527 0.004 0.000 0.294 297 F C 1.909 177.606 175.800 -0.172 0.000 1.107 297 F CA 1.529 59.347 58.000 -0.304 0.000 1.234 297 F CB -0.262 38.245 39.000 -0.820 0.000 1.002 297 F HN 0.127 nan 8.300 nan 0.000 0.472 298 L N 0.791 121.979 121.223 -0.058 0.000 2.012 298 L HA -0.253 4.090 4.340 0.004 0.000 0.210 298 L C 2.591 179.298 176.870 -0.271 0.000 1.073 298 L CA 2.142 56.874 54.840 -0.180 0.000 0.748 298 L CB -1.226 40.670 42.059 -0.272 0.000 0.891 298 L HN 0.344 nan 8.230 nan 0.000 0.431 299 E N 0.175 120.226 120.200 -0.248 0.000 2.204 299 E HA -0.280 4.073 4.350 0.004 0.000 0.195 299 E C 1.881 178.293 176.600 -0.313 0.000 0.990 299 E CA 1.415 57.676 56.400 -0.232 0.000 0.821 299 E CB -0.115 29.478 29.700 -0.178 0.000 0.750 299 E HN 0.477 nan 8.360 nan 0.000 0.477 300 E N 0.152 120.074 120.200 -0.463 0.000 2.127 300 E HA -0.059 4.293 4.350 0.004 0.000 0.191 300 E C 0.926 176.994 176.600 -0.886 0.000 0.964 300 E CA 0.958 56.931 56.400 -0.713 0.000 0.832 300 E CB -0.030 29.099 29.700 -0.953 0.000 0.790 300 E HN 0.442 nan 8.360 nan 0.000 0.465 301 Y N -1.128 118.830 120.300 -0.570 0.000 2.444 301 Y HA 0.438 4.991 4.550 0.004 0.000 0.252 301 Y C 0.545 176.259 175.900 -0.310 0.000 1.091 301 Y CA 0.094 57.871 58.100 -0.538 0.000 1.276 301 Y CB 0.735 38.670 38.460 -0.875 0.000 1.170 301 Y HN -0.092 nan 8.280 nan 0.000 0.517 302 M N 1.564 121.075 119.600 -0.147 0.000 3.600 302 M HA 0.224 4.707 4.480 0.004 0.000 0.397 302 M C -2.214 174.030 176.300 -0.093 0.000 1.860 302 M CA -1.092 54.214 55.300 0.010 0.000 0.514 302 M CB 1.497 34.113 32.600 0.027 0.000 1.473 302 M HN -0.188 nan 8.290 nan 0.000 0.485 303 P HA -0.125 nan 4.420 nan 0.000 0.219 303 P C 1.192 178.458 177.300 -0.056 0.000 1.146 303 P CA 1.579 64.623 63.100 -0.093 0.000 0.808 303 P CB 0.130 31.776 31.700 -0.090 0.000 0.779 304 G N -0.534 108.307 108.800 0.069 0.000 2.920 304 G HA2 0.171 4.133 3.960 0.004 0.000 0.208 304 G HA3 0.171 4.133 3.960 0.004 0.000 0.208 304 G C 1.161 175.980 174.900 -0.136 0.000 1.159 304 G CA 0.478 45.654 45.100 0.127 0.000 0.784 304 G HN 0.417 nan 8.290 nan 0.000 0.535 305 A N 0.110 122.611 122.820 -0.531 0.000 2.630 305 A HA 0.361 4.684 4.320 0.004 0.000 0.290 305 A C 0.695 178.069 177.584 -0.349 0.000 1.267 305 A CA -0.478 51.153 52.037 -0.676 0.000 0.950 305 A CB -0.352 17.910 19.000 -1.229 0.000 1.144 305 A HN 0.315 nan 8.150 nan 0.000 0.527 306 N N 0.324 118.886 118.700 -0.231 0.000 2.538 306 N HA 0.245 4.988 4.740 0.004 0.000 0.291 306 N C 0.728 176.217 175.510 -0.036 0.000 1.323 306 N CA 0.068 52.994 53.050 -0.206 0.000 0.934 306 N CB 0.240 38.608 38.487 -0.198 0.000 1.255 306 N HN 0.422 nan 8.380 nan 0.000 0.509 307 G N 0.172 109.001 108.800 0.049 0.000 2.531 307 G HA2 0.019 3.981 3.960 0.004 0.000 0.253 307 G HA3 0.019 3.981 3.960 0.004 0.000 0.253 307 G C -0.279 174.731 174.900 0.184 0.000 1.439 307 G CA -0.357 44.799 45.100 0.093 0.000 1.056 307 G HN 0.436 nan 8.290 nan 0.000 0.555 308 E N -0.965 119.307 120.200 0.121 0.000 2.413 308 E HA 0.108 4.461 4.350 0.004 0.000 0.263 308 E C -0.349 176.299 176.600 0.079 0.000 1.015 308 E CA -0.571 55.890 56.400 0.100 0.000 0.916 308 E CB 0.571 30.299 29.700 0.047 0.000 0.947 308 E HN 0.247 nan 8.360 nan 0.000 0.440 309 L N 4.920 126.151 121.223 0.012 0.000 2.369 309 L HA 0.105 4.448 4.340 0.004 0.000 0.279 309 L C 0.361 177.109 176.870 -0.203 0.000 1.108 309 L CA 0.622 55.313 54.840 -0.248 0.000 0.852 309 L CB 0.550 42.479 42.059 -0.216 0.000 1.169 309 L HN 0.609 nan 8.230 nan 0.000 0.452 310 K N 4.260 124.518 120.400 -0.236 0.000 2.242 310 K HA 0.182 4.505 4.320 0.004 0.000 0.200 310 K C 0.310 176.784 176.600 -0.210 0.000 1.050 310 K CA 0.348 56.539 56.287 -0.160 0.000 0.981 310 K CB 0.334 32.773 32.500 -0.101 0.000 0.795 310 K HN 0.613 nan 8.250 nan 0.000 0.477 311 R N -0.314 120.023 120.500 -0.271 0.000 2.634 311 R HA 0.337 4.680 4.340 0.004 0.000 0.263 311 R C -1.749 174.339 176.300 -0.353 0.000 1.060 311 R CA -0.573 55.353 56.100 -0.289 0.000 0.898 311 R CB 1.731 31.779 30.300 -0.420 0.000 1.253 311 R HN 0.143 nan 8.270 nan 0.000 0.461 312 G N 0.750 109.307 108.800 -0.406 0.000 2.574 312 G HA2 0.800 4.763 3.960 0.004 0.000 0.299 312 G HA3 0.800 4.763 3.960 0.004 0.000 0.299 312 G C -1.679 173.162 174.900 -0.099 0.000 1.298 312 G CA -0.329 44.369 45.100 -0.670 0.000 0.952 312 G HN 0.700 nan 8.290 nan 0.000 0.477 313 A N -0.103 122.776 122.820 0.100 0.000 2.549 313 A HA 0.793 5.115 4.320 0.004 0.000 0.297 313 A C -1.393 176.360 177.584 0.282 0.000 1.061 313 A CA -0.536 51.630 52.037 0.214 0.000 0.690 313 A CB 2.039 21.158 19.000 0.198 0.000 1.287 313 A HN 1.261 nan 8.150 nan 0.000 0.402 314 V N 0.728 120.809 119.914 0.279 0.000 2.487 314 V HA 0.640 4.762 4.120 0.004 0.000 0.298 314 V C -0.133 176.090 176.094 0.214 0.000 1.028 314 V CA -0.410 62.017 62.300 0.211 0.000 0.860 314 V CB 0.971 32.901 31.823 0.179 0.000 0.991 314 V HN 1.387 nan 8.190 nan 0.000 0.427 315 C N 6.207 125.544 119.300 0.061 0.000 3.285 315 C HA 0.851 5.314 4.460 0.004 0.000 0.320 315 C C -0.903 174.078 174.990 -0.015 0.000 1.411 315 C CA -0.661 58.366 59.018 0.015 0.000 1.429 315 C CB 1.962 29.542 27.740 -0.267 0.000 1.812 315 C HN 0.888 nan 8.230 nan 0.000 0.454 316 M N 2.666 122.288 119.600 0.036 0.000 2.535 316 M HA 0.536 5.018 4.480 0.004 0.000 0.314 316 M C -1.511 174.916 176.300 0.211 0.000 1.153 316 M CA -0.377 54.941 55.300 0.030 0.000 0.924 316 M CB 1.934 34.530 32.600 -0.007 0.000 1.710 316 M HN 0.610 nan 8.290 nan 0.000 0.451 317 Y N 0.087 120.417 120.300 0.049 0.000 2.496 317 Y HA 0.602 5.155 4.550 0.004 0.000 0.331 317 Y C 0.170 176.134 175.900 0.107 0.000 1.140 317 Y CA -1.656 56.489 58.100 0.077 0.000 1.166 317 Y CB 1.904 40.387 38.460 0.039 0.000 1.249 317 Y HN 0.485 nan 8.280 nan 0.000 0.479 318 T N 3.028 117.748 114.554 0.276 0.000 2.963 318 T HA 0.359 4.712 4.350 0.004 0.000 0.328 318 T C -0.549 174.253 174.700 0.170 0.000 1.048 318 T CA -0.956 61.257 62.100 0.188 0.000 1.033 318 T CB 0.270 69.216 68.868 0.130 0.000 1.010 318 T HN 0.311 nan 8.240 nan 0.000 0.469 319 K N 2.430 122.958 120.400 0.213 0.000 2.143 319 K HA 0.585 4.907 4.320 0.004 0.000 0.272 319 K C 0.770 177.432 176.600 0.103 0.000 1.001 319 K CA -0.789 55.586 56.287 0.148 0.000 0.915 319 K CB 1.089 33.674 32.500 0.143 0.000 1.047 319 K HN 0.610 nan 8.250 nan 0.000 0.458 320 T N -0.992 113.604 114.554 0.070 0.000 2.881 320 T HA 0.247 4.600 4.350 0.004 0.000 0.278 320 T C 1.474 176.199 174.700 0.041 0.000 0.982 320 T CA -0.873 61.257 62.100 0.050 0.000 0.989 320 T CB 0.606 69.506 68.868 0.053 0.000 1.058 320 T HN 0.431 nan 8.240 nan 0.000 0.529 321 L N 0.646 121.888 121.223 0.033 0.000 2.131 321 L HA -0.037 4.306 4.340 0.004 0.000 0.210 321 L C 2.008 178.878 176.870 0.000 0.000 1.092 321 L CA 1.623 56.476 54.840 0.021 0.000 0.759 321 L CB -0.520 41.552 42.059 0.022 0.000 0.903 321 L HN 0.825 nan 8.230 nan 0.000 0.435 322 D N -1.733 118.666 120.400 -0.002 0.000 2.369 322 D HA -0.064 4.579 4.640 0.004 0.000 0.211 322 D C 0.535 176.695 176.300 -0.233 0.000 1.077 322 D CA -0.096 53.871 54.000 -0.054 0.000 0.842 322 D CB -0.031 40.804 40.800 0.059 0.000 0.947 322 D HN 0.251 nan 8.370 nan 0.000 0.509 323 E N -0.551 119.584 120.200 -0.109 0.000 3.170 323 E HA -0.203 4.150 4.350 0.004 0.000 0.284 323 E C -0.428 176.172 176.600 -0.000 0.000 0.967 323 E CA 0.653 57.016 56.400 -0.062 0.000 0.919 323 E CB -1.238 28.398 29.700 -0.106 0.000 1.469 323 E HN 0.571 nan 8.360 nan 0.000 0.444 324 H N -0.819 118.383 119.070 0.220 0.000 2.525 324 H HA 0.339 4.897 4.556 0.004 0.000 0.340 324 H C 0.720 176.199 175.328 0.250 0.000 1.168 324 H CA -0.535 55.658 56.048 0.243 0.000 1.247 324 H CB 0.485 30.349 29.762 0.170 0.000 1.568 324 H HN -0.144 nan 8.280 nan 0.000 0.536 325 F N 0.399 120.497 119.950 0.246 0.000 2.435 325 F HA 0.212 4.741 4.527 0.004 0.000 0.316 325 F C 0.996 176.693 175.800 -0.172 0.000 1.220 325 F CA -0.533 57.266 58.000 -0.334 0.000 1.241 325 F CB 0.008 38.441 39.000 -0.945 0.000 1.234 325 F HN 0.226 nan 8.300 nan 0.000 0.569 326 I N 2.570 123.028 120.570 -0.187 0.000 2.411 326 I HA 0.368 4.541 4.170 0.004 0.000 0.284 326 I C -0.910 175.130 176.117 -0.128 0.000 1.012 326 I CA -0.090 61.162 61.300 -0.080 0.000 1.119 326 I CB 1.099 39.040 38.000 -0.098 0.000 1.261 326 I HN 0.302 nan 8.210 nan 0.000 0.448 327 I N 5.829 126.399 120.570 0.001 0.000 2.531 327 I HA 0.463 4.636 4.170 0.004 0.000 0.283 327 I C -1.161 174.987 176.117 0.051 0.000 1.083 327 I CA -0.196 61.107 61.300 0.006 0.000 1.071 327 I CB 1.575 39.565 38.000 -0.016 0.000 1.210 327 I HN 0.482 nan 8.210 nan 0.000 0.450 328 D N 4.601 125.015 120.400 0.023 0.000 2.764 328 D HA 0.420 5.063 4.640 0.004 0.000 0.293 328 D C -1.293 175.019 176.300 0.020 0.000 1.287 328 D CA -0.415 53.599 54.000 0.024 0.000 0.768 328 D CB 1.813 42.623 40.800 0.016 0.000 1.288 328 D HN 0.197 nan 8.370 nan 0.000 0.426 329 L N 1.532 122.772 121.223 0.028 0.000 2.418 329 L HA 0.238 4.580 4.340 0.004 0.000 0.265 329 L C 0.849 177.760 176.870 0.068 0.000 1.143 329 L CA -0.628 54.244 54.840 0.053 0.000 0.809 329 L CB 0.635 42.725 42.059 0.053 0.000 1.124 329 L HN 0.443 nan 8.230 nan 0.000 0.456 330 H N 5.062 124.140 119.070 0.013 0.000 2.964 330 H HA 0.019 4.578 4.556 0.004 0.000 0.328 330 H C -1.706 173.615 175.328 -0.012 0.000 1.030 330 H CA -1.452 54.605 56.048 0.015 0.000 1.445 330 H CB 1.341 31.147 29.762 0.073 0.000 1.449 330 H HN 0.345 nan 8.280 nan 0.000 0.581 331 P HA -0.125 nan 4.420 nan 0.000 0.221 331 P C 0.229 177.577 177.300 0.081 0.000 1.145 331 P CA 1.311 64.442 63.100 0.051 0.000 0.795 331 P CB 0.382 32.061 31.700 -0.034 0.000 0.775 332 E N -1.890 118.428 120.200 0.196 0.000 2.489 332 E HA 0.061 4.414 4.350 0.004 0.000 0.204 332 E C 0.096 176.310 176.600 -0.642 0.000 1.006 332 E CA 0.035 56.275 56.400 -0.267 0.000 0.936 332 E CB 0.174 29.608 29.700 -0.444 0.000 1.002 332 E HN 0.454 nan 8.360 nan 0.000 0.488 333 H N 0.120 119.186 119.070 -0.007 0.000 3.078 333 H HA 0.105 4.664 4.556 0.004 0.000 0.319 333 H C 0.456 175.785 175.328 0.002 0.000 0.995 333 H CA -0.388 55.611 56.048 -0.082 0.000 1.417 333 H CB 1.686 31.298 29.762 -0.250 0.000 1.598 333 H HN 0.022 nan 8.280 nan 0.000 0.515 334 S N 1.704 117.461 115.700 0.096 0.000 2.555 334 S HA -0.149 4.324 4.470 0.004 0.000 0.230 334 S C 1.066 175.706 174.600 0.067 0.000 0.978 334 S CA 0.594 58.837 58.200 0.071 0.000 0.934 334 S CB -0.152 63.074 63.200 0.044 0.000 0.766 334 S HN 0.603 nan 8.310 nan 0.000 0.533 335 N N 0.962 119.706 118.700 0.074 0.000 2.276 335 N HA 0.149 4.892 4.740 0.004 0.000 0.212 335 N C -0.496 175.033 175.510 0.032 0.000 1.127 335 N CA -0.223 52.855 53.050 0.046 0.000 0.834 335 N CB 0.178 38.687 38.487 0.036 0.000 1.014 335 N HN 0.320 nan 8.380 nan 0.000 0.491 336 V N 0.699 120.648 119.914 0.058 0.000 2.577 336 V HA 0.406 4.528 4.120 0.004 0.000 0.303 336 V C -0.562 175.573 176.094 0.068 0.000 1.042 336 V CA -0.935 61.391 62.300 0.042 0.000 0.872 336 V CB 2.137 33.979 31.823 0.033 0.000 0.998 336 V HN -0.074 nan 8.190 nan 0.000 0.423 337 V N 5.646 125.579 119.914 0.031 0.000 2.513 337 V HA 0.573 4.696 4.120 0.004 0.000 0.299 337 V C -0.353 175.749 176.094 0.014 0.000 1.035 337 V CA -0.603 61.712 62.300 0.026 0.000 0.889 337 V CB 1.933 33.762 31.823 0.010 0.000 0.988 337 V HN 0.581 nan 8.190 nan 0.000 0.440 338 I N 3.342 123.919 120.570 0.012 0.000 2.474 338 I HA 0.756 4.929 4.170 0.004 0.000 0.294 338 I C 0.161 176.285 176.117 0.012 0.000 1.005 338 I CA -0.586 60.714 61.300 0.001 0.000 1.113 338 I CB 1.741 39.724 38.000 -0.027 0.000 1.289 338 I HN 0.738 nan 8.210 nan 0.000 0.436 339 A N 4.993 127.841 122.820 0.047 0.000 2.410 339 A HA 0.905 5.227 4.320 0.004 0.000 0.289 339 A C -0.508 177.165 177.584 0.148 0.000 1.200 339 A CA -0.310 51.800 52.037 0.121 0.000 0.751 339 A CB 1.217 20.330 19.000 0.190 0.000 1.161 339 A HN 0.938 nan 8.150 nan 0.000 0.459 340 A N 0.899 123.639 122.820 -0.133 0.000 2.588 340 A HA 0.841 5.164 4.320 0.004 0.000 0.290 340 A C 0.695 177.961 177.584 -0.531 0.000 1.136 340 A CA -0.026 51.914 52.037 -0.161 0.000 0.681 340 A CB 0.277 19.249 19.000 -0.047 0.000 1.282 340 A HN 2.588 nan 8.150 nan 0.000 0.421 341 G N -1.124 107.529 108.800 -0.245 0.000 2.323 341 G HA2 -0.218 3.745 3.960 0.004 0.000 0.292 341 G HA3 -0.218 3.745 3.960 0.004 0.000 0.292 341 G C 0.211 174.941 174.900 -0.284 0.000 1.040 341 G CA 0.740 45.726 45.100 -0.190 0.000 0.942 341 G HN 0.999 nan 8.290 nan 0.000 0.506 342 F N 0.988 120.870 119.950 -0.113 0.000 2.722 342 F HA 0.121 4.651 4.527 0.004 0.000 0.298 342 F C 2.040 177.784 175.800 -0.094 0.000 1.175 342 F CA 0.990 58.788 58.000 -0.337 0.000 1.462 342 F CB 0.015 38.674 39.000 -0.567 0.000 1.111 342 F HN 0.356 nan 8.300 nan 0.000 0.592 343 S N 0.213 115.976 115.700 0.106 0.000 3.462 343 S HA -0.199 4.274 4.470 0.004 0.000 0.370 343 S C 1.573 176.139 174.600 -0.056 0.000 1.028 343 S CA 0.628 58.889 58.200 0.102 0.000 1.119 343 S CB -1.916 61.411 63.200 0.212 0.000 0.906 343 S HN 1.054 nan 8.310 nan 0.000 0.471 344 G N 0.590 109.197 108.800 -0.321 0.000 2.162 344 G HA2 -0.324 3.639 3.960 0.004 0.000 0.260 344 G HA3 -0.324 3.639 3.960 0.004 0.000 0.260 344 G C -0.092 174.633 174.900 -0.291 0.000 0.976 344 G CA 1.007 45.548 45.100 -0.932 0.000 0.655 344 G HN 1.635 nan 8.290 nan 0.000 0.533 345 H N -3.875 115.176 119.070 -0.031 0.000 2.904 345 H HA 0.527 5.086 4.556 0.004 0.000 0.242 345 H C 1.504 177.114 175.328 0.471 0.000 1.193 345 H CA 0.500 56.638 56.048 0.150 0.000 0.946 345 H CB 0.186 30.041 29.762 0.155 0.000 2.135 345 H HN 0.326 nan 8.280 nan 0.000 0.652 346 G N -0.255 108.600 108.800 0.091 0.000 2.887 346 G HA2 -0.096 3.867 3.960 0.004 0.000 0.211 346 G HA3 -0.096 3.867 3.960 0.004 0.000 0.211 346 G C 0.920 175.784 174.900 -0.059 0.000 1.152 346 G CA -0.033 45.028 45.100 -0.066 0.000 0.769 346 G HN 0.376 nan 8.290 nan 0.000 0.541 347 F N 2.757 122.672 119.950 -0.059 0.000 2.134 347 F HA -0.083 4.447 4.527 0.004 0.000 0.299 347 F C 2.831 178.657 175.800 0.043 0.000 1.097 347 F CA 1.955 59.923 58.000 -0.053 0.000 1.264 347 F CB 0.121 39.079 39.000 -0.070 0.000 1.001 347 F HN 0.219 nan 8.300 nan 0.000 0.479 348 K N -0.798 119.623 120.400 0.034 0.000 2.211 348 K HA -0.219 4.103 4.320 0.004 0.000 0.204 348 K C 1.427 177.976 176.600 -0.085 0.000 1.047 348 K CA 2.001 58.266 56.287 -0.037 0.000 0.935 348 K CB -0.990 31.357 32.500 -0.256 0.000 0.728 348 K HN 0.325 nan 8.250 nan 0.000 0.452 349 F N 2.012 121.994 119.950 0.054 0.000 2.727 349 F HA 0.110 4.640 4.527 0.004 0.000 0.302 349 F C 2.291 177.962 175.800 -0.215 0.000 1.097 349 F CA 0.298 58.280 58.000 -0.029 0.000 1.330 349 F CB 0.197 39.233 39.000 0.059 0.000 1.084 349 F HN 0.111 nan 8.300 nan 0.000 0.578 350 S N -0.205 115.384 115.700 -0.184 0.000 2.400 350 S HA -0.248 4.225 4.470 0.004 0.000 0.232 350 S C 2.225 176.625 174.600 -0.333 0.000 1.025 350 S CA 1.429 59.420 58.200 -0.349 0.000 0.993 350 S CB -1.066 61.787 63.200 -0.578 0.000 0.808 350 S HN 0.447 nan 8.310 nan 0.000 0.478 351 S N 2.207 117.580 115.700 -0.545 0.000 2.355 351 S HA 0.060 4.533 4.470 0.004 0.000 0.222 351 S C 2.155 176.505 174.600 -0.416 0.000 1.031 351 S CA 0.911 58.691 58.200 -0.701 0.000 0.993 351 S CB -1.619 60.671 63.200 -1.516 0.000 0.859 351 S HN 0.648 nan 8.310 nan 0.000 0.453 352 G N 1.356 109.959 108.800 -0.329 0.000 2.418 352 G HA2 -0.094 3.869 3.960 0.004 0.000 0.217 352 G HA3 -0.094 3.869 3.960 0.004 0.000 0.217 352 G C 1.454 176.213 174.900 -0.236 0.000 1.158 352 G CA 0.934 45.915 45.100 -0.198 0.000 0.771 352 G HN 0.470 nan 8.290 nan 0.000 0.545 353 V N 1.629 121.423 119.914 -0.200 0.000 2.407 353 V HA -0.082 4.041 4.120 0.004 0.000 0.248 353 V C 3.130 179.096 176.094 -0.213 0.000 1.055 353 V CA 1.887 64.064 62.300 -0.205 0.000 1.049 353 V CB -1.001 30.693 31.823 -0.216 0.000 0.662 353 V HN 0.436 nan 8.190 nan 0.000 0.455 354 G N -0.490 108.164 108.800 -0.243 0.000 2.440 354 G HA2 -0.322 3.641 3.960 0.004 0.000 0.218 354 G HA3 -0.322 3.641 3.960 0.004 0.000 0.218 354 G C 1.522 176.313 174.900 -0.182 0.000 1.154 354 G CA 1.056 46.018 45.100 -0.230 0.000 0.767 354 G HN 0.598 nan 8.290 nan 0.000 0.552 355 E N -0.112 119.980 120.200 -0.181 0.000 2.051 355 E HA -0.105 4.248 4.350 0.004 0.000 0.192 355 E C 2.632 179.153 176.600 -0.132 0.000 0.991 355 E CA 1.166 57.490 56.400 -0.126 0.000 0.799 355 E CB -0.146 29.505 29.700 -0.081 0.000 0.748 355 E HN 0.221 nan 8.360 nan 0.000 0.449 356 V N 1.429 121.206 119.914 -0.228 0.000 2.287 356 V HA -0.287 3.835 4.120 0.004 0.000 0.248 356 V C 2.498 178.535 176.094 -0.095 0.000 1.053 356 V CA 1.740 63.924 62.300 -0.194 0.000 1.027 356 V CB -0.482 31.188 31.823 -0.255 0.000 0.646 356 V HN 0.363 nan 8.190 nan 0.000 0.447 357 L N 0.736 121.900 121.223 -0.099 0.000 2.079 357 L HA -0.184 4.158 4.340 0.004 0.000 0.210 357 L C 2.736 179.573 176.870 -0.055 0.000 1.081 357 L CA 1.874 56.675 54.840 -0.065 0.000 0.752 357 L CB -0.831 41.184 42.059 -0.072 0.000 0.896 357 L HN 0.582 nan 8.230 nan 0.000 0.433 358 S N -0.561 115.098 115.700 -0.069 0.000 2.368 358 S HA -0.240 4.233 4.470 0.004 0.000 0.224 358 S C 1.898 176.477 174.600 -0.034 0.000 1.029 358 S CA 0.979 59.145 58.200 -0.058 0.000 0.988 358 S CB -0.412 62.743 63.200 -0.076 0.000 0.838 358 S HN 0.474 nan 8.310 nan 0.000 0.462 359 Q N 0.883 120.668 119.800 -0.025 0.000 2.084 359 Q HA 0.058 4.400 4.340 0.004 0.000 0.202 359 Q C 2.373 178.374 176.000 0.001 0.000 0.978 359 Q CA 1.545 57.347 55.803 -0.002 0.000 0.844 359 Q CB -0.477 28.276 28.738 0.024 0.000 0.898 359 Q HN 0.549 nan 8.270 nan 0.000 0.426 360 L N -0.006 121.215 121.223 -0.003 0.000 2.093 360 L HA -0.159 4.183 4.340 0.004 0.000 0.208 360 L C 2.478 179.351 176.870 0.006 0.000 1.085 360 L CA 0.918 55.761 54.840 0.005 0.000 0.755 360 L CB -0.527 41.535 42.059 0.005 0.000 0.904 360 L HN 0.217 nan 8.230 nan 0.000 0.435 361 A N -0.031 122.788 122.820 -0.003 0.000 1.898 361 A HA -0.098 4.225 4.320 0.004 0.000 0.216 361 A C 2.191 179.777 177.584 0.004 0.000 1.181 361 A CA 1.220 53.257 52.037 0.000 0.000 0.620 361 A CB -0.489 18.505 19.000 -0.011 0.000 0.819 361 A HN 0.363 nan 8.150 nan 0.000 0.442 362 L N -0.806 120.416 121.223 -0.001 0.000 2.209 362 L HA -0.029 4.314 4.340 0.004 0.000 0.207 362 L C 2.474 179.348 176.870 0.007 0.000 1.094 362 L CA 1.671 56.512 54.840 0.002 0.000 0.790 362 L CB -0.228 41.828 42.059 -0.005 0.000 0.932 362 L HN 0.640 nan 8.230 nan 0.000 0.447 363 T N -5.665 108.894 114.554 0.008 0.000 2.986 363 T HA 0.286 4.639 4.350 0.004 0.000 0.264 363 T C 1.367 176.074 174.700 0.013 0.000 0.964 363 T CA 0.527 62.633 62.100 0.010 0.000 0.895 363 T CB 1.081 69.955 68.868 0.009 0.000 1.163 363 T HN 0.324 nan 8.240 nan 0.000 0.517 364 G N 1.512 110.321 108.800 0.015 0.000 2.179 364 G HA2 -0.209 3.754 3.960 0.004 0.000 0.260 364 G HA3 -0.209 3.754 3.960 0.004 0.000 0.260 364 G C -0.093 174.817 174.900 0.017 0.000 0.977 364 G CA 0.519 45.630 45.100 0.018 0.000 0.641 364 G HN 0.803 nan 8.290 nan 0.000 0.533 365 K N -1.447 118.963 120.400 0.017 0.000 2.499 365 K HA 0.769 5.092 4.320 0.004 0.000 0.277 365 K C -0.971 175.647 176.600 0.030 0.000 1.025 365 K CA -0.367 55.933 56.287 0.021 0.000 0.900 365 K CB 1.924 34.433 32.500 0.016 0.000 1.494 365 K HN 0.205 nan 8.250 nan 0.000 0.442 366 T N -0.363 114.217 114.554 0.044 0.000 2.900 366 T HA 0.122 4.475 4.350 0.004 0.000 0.303 366 T C -0.004 174.747 174.700 0.085 0.000 1.142 366 T CA -0.598 61.550 62.100 0.080 0.000 1.007 366 T CB 1.467 70.394 68.868 0.097 0.000 1.156 366 T HN 0.744 nan 8.240 nan 0.000 0.490 367 E N 1.278 121.539 120.200 0.101 0.000 2.274 367 E HA -0.043 4.309 4.350 0.004 0.000 0.194 367 E C -0.217 176.375 176.600 -0.012 0.000 0.996 367 E CA 0.607 57.014 56.400 0.012 0.000 0.840 367 E CB -0.278 29.391 29.700 -0.051 0.000 0.772 367 E HN 0.651 nan 8.360 nan 0.000 0.491 368 H N 1.312 120.380 119.070 -0.004 0.000 2.707 368 H HA 0.137 4.696 4.556 0.004 0.000 0.359 368 H C -0.510 174.812 175.328 -0.011 0.000 1.113 368 H CA -0.067 55.980 56.048 -0.001 0.000 1.422 368 H CB 0.656 30.428 29.762 0.017 0.000 1.443 368 H HN 0.024 nan 8.280 nan 0.000 0.591 369 D N 2.719 123.168 120.400 0.082 0.000 2.365 369 D HA 0.042 4.684 4.640 0.004 0.000 0.237 369 D C 0.372 176.660 176.300 -0.020 0.000 1.190 369 D CA -0.355 53.645 54.000 0.000 0.000 0.867 369 D CB 0.078 40.848 40.800 -0.050 0.000 1.050 369 D HN 0.632 nan 8.370 nan 0.000 0.491 370 I N 0.939 121.502 120.570 -0.012 0.000 3.856 370 I HA 0.159 4.331 4.170 0.004 0.000 0.330 370 I C 1.327 177.366 176.117 -0.131 0.000 1.546 370 I CA -0.488 60.811 61.300 -0.001 0.000 1.132 370 I CB 0.195 38.302 38.000 0.177 0.000 1.157 370 I HN 0.153 nan 8.210 nan 0.000 0.440 371 S N 2.516 118.102 115.700 -0.189 0.000 2.400 371 S HA -0.204 4.268 4.470 0.004 0.000 0.232 371 S C 1.926 176.344 174.600 -0.303 0.000 1.025 371 S CA 1.410 59.497 58.200 -0.189 0.000 0.993 371 S CB -0.852 62.253 63.200 -0.158 0.000 0.808 371 S HN 0.783 nan 8.310 nan 0.000 0.478 372 I N -2.849 117.379 120.570 -0.570 0.000 2.916 372 I HA 0.121 4.294 4.170 0.004 0.000 0.267 372 I C 0.897 176.620 176.117 -0.657 0.000 1.263 372 I CA 0.933 61.797 61.300 -0.728 0.000 1.471 372 I CB -0.587 36.763 38.000 -1.083 0.000 1.089 372 I HN 0.081 nan 8.210 nan 0.000 0.468 373 F N 1.135 120.973 119.950 -0.187 0.000 2.639 373 F HA 0.327 4.857 4.527 0.004 0.000 0.302 373 F C 1.469 177.223 175.800 -0.077 0.000 1.097 373 F CA -0.968 56.961 58.000 -0.118 0.000 1.294 373 F CB -0.732 38.214 39.000 -0.091 0.000 1.027 373 F HN -0.068 nan 8.300 nan 0.000 0.550 374 S N 1.263 116.980 115.700 0.027 0.000 2.563 374 S HA -0.023 4.450 4.470 0.004 0.000 0.294 374 S C 1.552 176.159 174.600 0.012 0.000 1.279 374 S CA -0.260 57.945 58.200 0.009 0.000 1.069 374 S CB 0.216 63.397 63.200 -0.032 0.000 0.828 374 S HN 0.442 nan 8.310 nan 0.000 0.497 375 I N 4.341 124.910 120.570 -0.001 0.000 3.001 375 I HA -0.077 4.096 4.170 0.004 0.000 0.268 375 I C 1.192 177.291 176.117 -0.030 0.000 1.267 375 I CA 1.044 62.330 61.300 -0.023 0.000 1.472 375 I CB -0.124 37.844 38.000 -0.053 0.000 1.089 375 I HN 0.731 nan 8.210 nan 0.000 0.468 376 N N 0.496 119.181 118.700 -0.025 0.000 2.280 376 N HA 0.025 4.767 4.740 0.004 0.000 0.192 376 N C 0.037 175.535 175.510 -0.020 0.000 1.109 376 N CA -0.317 52.718 53.050 -0.025 0.000 0.855 376 N CB 0.149 38.621 38.487 -0.025 0.000 0.974 376 N HN 0.310 nan 8.380 nan 0.000 0.482 377 R N 1.747 122.237 120.500 -0.017 0.000 2.537 377 R HA 0.116 4.459 4.340 0.004 0.000 0.280 377 R C -1.850 174.446 176.300 -0.006 0.000 1.058 377 R CA -0.994 55.097 56.100 -0.016 0.000 1.057 377 R CB 0.077 30.367 30.300 -0.017 0.000 0.973 377 R HN -0.035 nan 8.270 nan 0.000 0.438 378 P HA -0.206 nan 4.420 nan 0.000 0.218 378 P C 1.028 178.332 177.300 0.007 0.000 1.149 378 P CA 1.743 64.842 63.100 -0.001 0.000 0.817 378 P CB 0.017 31.715 31.700 -0.004 0.000 0.785 379 A N -0.691 122.138 122.820 0.015 0.000 2.125 379 A HA -0.114 4.209 4.320 0.004 0.000 0.219 379 A C 2.135 179.737 177.584 0.030 0.000 1.156 379 A CA 0.917 52.970 52.037 0.027 0.000 0.671 379 A CB -1.362 17.666 19.000 0.046 0.000 0.794 379 A HN 0.144 nan 8.150 nan 0.000 0.459 380 L N -1.669 119.569 121.223 0.025 0.000 2.131 380 L HA 0.112 4.454 4.340 0.004 0.000 0.206 380 L C 0.443 177.321 176.870 0.013 0.000 1.087 380 L CA 1.543 56.397 54.840 0.023 0.000 0.767 380 L CB -0.273 41.797 42.059 0.018 0.000 0.917 380 L HN 0.360 nan 8.230 nan 0.000 0.441 381 K N 0.639 121.044 120.400 0.007 0.000 3.203 381 K HA -0.146 4.177 4.320 0.004 0.000 0.270 381 K C -0.161 176.438 176.600 -0.002 0.000 1.132 381 K CA 0.940 57.229 56.287 0.004 0.000 0.794 381 K CB -1.761 30.743 32.500 0.007 0.000 1.270 381 K HN 0.639 nan 8.250 nan 0.000 0.491 382 E N 0.249 120.444 120.200 -0.008 0.000 2.283 382 E HA 0.712 5.065 4.350 0.004 0.000 0.267 382 E C 0.065 176.654 176.600 -0.019 0.000 1.045 382 E CA 0.072 56.461 56.400 -0.018 0.000 0.884 382 E CB 1.667 31.348 29.700 -0.031 0.000 1.106 382 E HN 0.290 nan 8.360 nan 0.000 0.408 383 S N 0.655 116.342 115.700 -0.022 0.000 2.643 383 S HA 0.525 4.998 4.470 0.004 0.000 0.266 383 S C -1.212 173.380 174.600 -0.014 0.000 1.130 383 S CA -0.970 57.221 58.200 -0.016 0.000 0.817 383 S CB 0.367 63.564 63.200 -0.005 0.000 1.107 383 S HN 0.266 nan 8.310 nan 0.000 0.471 384 L N 1.099 122.322 121.223 0.000 0.000 2.331 384 L HA 0.716 5.058 4.340 0.004 0.000 0.268 384 L C 0.605 177.491 176.870 0.027 0.000 1.015 384 L CA -0.418 54.434 54.840 0.020 0.000 0.807 384 L CB 0.858 42.936 42.059 0.032 0.000 1.293 384 L HN 0.837 nan 8.230 nan 0.000 0.451 385 Q N 0.000 119.825 119.800 0.042 0.000 2.315 385 Q HA 0.000 4.343 4.340 0.004 0.000 0.214 385 Q CA 0.000 55.826 55.803 0.038 0.000 1.022 385 Q CB 0.000 28.767 28.738 0.048 0.000 1.108 385 Q HN 0.000 nan 8.270 nan 0.000 0.481