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 1el9_1_A DATA FIRST_RESID 1 DATA SEQUENCE STHFDVIVVG AGSXGXAAGY QLAKQGVKTL LVDAFDPPHT NGSHHGDTRI DATA SEQUENCE IRHAYGEGRE YVPLALRSQE LWYELEKETH HKIFTKTGVL VFGPKGESAF DATA SEQUENCE VAETXEAAKE HSLTVDLLEG DEINKRWPGI TVPENYNAIF EPNSGVLFSE DATA SEQUENCE NCIRAYRELA EARGAKVLTH TRVEDFDISP DSVKIETANG SYTADKLIVS DATA SEQUENCE XGAWNSKLLS KLNLDIPLQP YRQVVGFFES DESKYSNDID FPGFXVEVPN DATA SEQUENCE GIYYGFPSFG GCGLKLGYHT FGQKIDPDTI NREFGVYPED ESNLRAFLEE DATA SEQUENCE YXPGANGELK RGAVCXYTKT 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 0.000 174.593 174.600 -0.012 0.000 1.055 1 S CA 0.000 58.191 58.200 -0.015 0.000 1.107 1 S CB 0.000 63.193 63.200 -0.012 0.000 0.593 2 T N 2.338 116.901 114.554 0.014 0.000 2.912 2 T HA 0.403 4.756 4.350 0.004 0.000 0.326 2 T C -0.647 173.997 174.700 -0.094 0.000 1.080 2 T CA -0.357 61.694 62.100 -0.081 0.000 1.000 2 T CB 0.773 69.568 68.868 -0.122 0.000 1.008 2 T HN 0.383 nan 8.240 nan 0.000 0.473 3 H N 2.410 121.354 119.070 -0.210 0.000 2.679 3 H HA 0.593 5.151 4.556 0.004 0.000 0.369 3 H C -0.986 174.105 175.328 -0.394 0.000 1.178 3 H CA 0.159 56.135 56.048 -0.121 0.000 1.419 3 H CB 0.403 30.120 29.762 -0.075 0.000 1.458 3 H HN 0.444 nan 8.280 nan 0.000 0.605 4 F N 0.780 120.443 119.950 -0.478 0.000 2.629 4 F HA 0.169 4.698 4.527 0.004 0.000 0.316 4 F C 0.881 176.464 175.800 -0.362 0.000 1.081 4 F CA -0.760 57.082 58.000 -0.264 0.000 0.954 4 F CB 1.789 40.693 39.000 -0.159 0.000 1.337 4 F HN 0.555 nan 8.300 nan 0.000 0.474 5 D N 0.107 120.547 120.400 0.067 0.000 2.120 5 D HA 0.073 4.716 4.640 0.004 0.000 0.202 5 D C -0.110 176.202 176.300 0.019 0.000 0.972 5 D CA 1.578 55.602 54.000 0.040 0.000 0.837 5 D CB 0.338 41.175 40.800 0.060 0.000 0.989 5 D HN 0.019 nan 8.370 nan 0.000 0.469 6 V N 0.861 120.797 119.914 0.037 0.000 2.841 6 V HA 0.389 4.511 4.120 0.004 0.000 0.310 6 V C -0.423 175.639 176.094 -0.053 0.000 1.090 6 V CA -0.767 61.529 62.300 -0.007 0.000 0.930 6 V CB 2.917 34.730 31.823 -0.018 0.000 1.014 6 V HN -0.112 nan 8.190 nan 0.000 0.425 7 I N 3.471 124.002 120.570 -0.065 0.000 2.433 7 I HA 0.555 4.727 4.170 0.004 0.000 0.292 7 I C -0.857 175.209 176.117 -0.085 0.000 1.001 7 I CA -0.910 60.314 61.300 -0.126 0.000 1.119 7 I CB 2.213 40.166 38.000 -0.080 0.000 1.289 7 I HN 0.282 nan 8.210 nan 0.000 0.438 8 V N 7.076 126.920 119.914 -0.117 0.000 2.384 8 V HA 0.309 4.432 4.120 0.004 0.000 0.287 8 V C -0.080 175.982 176.094 -0.054 0.000 1.020 8 V CA -0.705 61.553 62.300 -0.070 0.000 0.850 8 V CB 1.827 33.601 31.823 -0.082 0.000 0.987 8 V HN 0.370 nan 8.190 nan 0.000 0.436 9 V N 4.308 124.231 119.914 0.014 0.000 2.348 9 V HA 0.787 4.909 4.120 0.004 0.000 0.270 9 V C 0.694 176.816 176.094 0.047 0.000 1.037 9 V CA 0.432 62.759 62.300 0.045 0.000 0.872 9 V CB 0.754 32.694 31.823 0.194 0.000 1.002 9 V HN 1.253 nan 8.190 nan 0.000 0.464 10 G N 4.502 113.306 108.800 0.007 0.000 2.826 10 G HA2 0.158 4.121 3.960 0.004 0.000 0.623 10 G HA3 0.158 4.121 3.960 0.004 0.000 0.623 10 G C -0.043 174.879 174.900 0.037 0.000 1.127 10 G CA -0.313 44.813 45.100 0.043 0.000 1.165 10 G HN 1.400 nan 8.290 nan 0.000 0.504 11 A N 1.407 124.243 122.820 0.025 0.000 3.197 11 A HA 0.740 5.063 4.320 0.004 0.000 0.263 11 A C 1.462 179.067 177.584 0.036 0.000 1.524 11 A CA 1.215 53.257 52.037 0.008 0.000 1.176 11 A CB -0.281 18.705 19.000 -0.023 0.000 1.096 11 A HN 1.874 nan 8.150 nan 0.000 0.655 12 G N -0.389 108.453 108.800 0.070 0.000 3.022 12 G HA2 0.413 4.376 3.960 0.004 0.000 0.157 12 G HA3 0.413 4.376 3.960 0.004 0.000 0.157 12 G C 0.565 175.453 174.900 -0.020 0.000 1.468 12 G CA 0.104 45.242 45.100 0.063 0.000 1.058 12 G HN 0.420 nan 8.290 nan 0.000 0.581 18 A N 0.409 123.089 122.820 -0.233 0.000 1.929 18 A HA 0.311 4.634 4.320 0.004 0.000 0.216 18 A C 2.277 179.780 177.584 -0.135 0.000 1.176 18 A CA 2.307 54.244 52.037 -0.166 0.000 0.628 18 A CB -1.177 17.749 19.000 -0.124 0.000 0.816 18 A HN 1.319 nan 8.150 nan 0.000 0.444 19 G N -1.382 107.349 108.800 -0.114 0.000 2.418 19 G HA2 -0.286 3.676 3.960 0.004 0.000 0.217 19 G HA3 -0.286 3.676 3.960 0.004 0.000 0.217 19 G C 1.552 176.419 174.900 -0.054 0.000 1.158 19 G CA 1.295 46.349 45.100 -0.078 0.000 0.771 19 G HN 0.662 nan 8.290 nan 0.000 0.545 20 Y N 0.886 121.060 120.300 -0.210 0.000 2.200 20 Y HA -0.113 4.440 4.550 0.004 0.000 0.290 20 Y C 2.965 178.772 175.900 -0.155 0.000 1.137 20 Y CA 2.043 60.037 58.100 -0.177 0.000 1.163 20 Y CB -0.029 38.248 38.460 -0.305 0.000 0.988 20 Y HN 0.136 nan 8.280 nan 0.000 0.518 21 Q N 0.504 120.131 119.800 -0.288 0.000 2.124 21 Q HA -0.151 4.191 4.340 0.004 0.000 0.202 21 Q C 2.399 178.251 176.000 -0.246 0.000 0.977 21 Q CA 1.698 57.306 55.803 -0.324 0.000 0.850 21 Q CB -0.357 28.275 28.738 -0.177 0.000 0.901 21 Q HN 0.582 nan 8.270 nan 0.000 0.429 22 L N -0.104 121.016 121.223 -0.172 0.000 2.023 22 L HA -0.118 4.224 4.340 0.004 0.000 0.205 22 L C 2.499 179.299 176.870 -0.115 0.000 1.073 22 L CA 1.071 55.841 54.840 -0.117 0.000 0.745 22 L CB -0.662 41.347 42.059 -0.083 0.000 0.900 22 L HN 0.107 nan 8.230 nan 0.000 0.435 23 A N -0.129 122.618 122.820 -0.120 0.000 1.933 23 A HA -0.262 4.061 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 1.864 53.848 52.037 -0.090 0.000 0.628 23 A CB -0.475 18.493 19.000 -0.054 0.000 0.814 23 A HN 0.299 nan 8.150 nan 0.000 0.444 24 K N -0.519 119.732 120.400 -0.248 0.000 2.211 24 K HA -0.157 4.165 4.320 0.004 0.000 0.204 24 K C 1.572 178.081 176.600 -0.151 0.000 1.047 24 K CA 1.563 57.692 56.287 -0.263 0.000 0.935 24 K CB -0.108 32.101 32.500 -0.484 0.000 0.728 24 K HN 0.643 nan 8.250 nan 0.000 0.452 25 Q N -1.100 118.623 119.800 -0.128 0.000 2.246 25 Q HA 0.114 4.457 4.340 0.004 0.000 0.202 25 Q C 0.470 176.441 176.000 -0.049 0.000 0.883 25 Q CA 0.354 56.110 55.803 -0.079 0.000 0.952 25 Q CB 1.011 29.706 28.738 -0.073 0.000 1.078 25 Q HN 0.521 nan 8.270 nan 0.000 0.493 26 G N 0.673 109.446 108.800 -0.044 0.000 2.155 26 G HA2 -0.262 3.701 3.960 0.004 0.000 0.257 26 G HA3 -0.262 3.701 3.960 0.004 0.000 0.257 26 G C 0.187 175.083 174.900 -0.007 0.000 0.983 26 G CA 0.064 45.152 45.100 -0.019 0.000 0.676 26 G HN 0.261 nan 8.290 nan 0.000 0.528 27 V N 1.063 120.968 119.914 -0.015 0.000 2.470 27 V HA 0.251 4.374 4.120 0.004 0.000 0.276 27 V C 1.127 177.238 176.094 0.029 0.000 1.040 27 V CA -0.064 62.238 62.300 0.003 0.000 1.008 27 V CB 1.504 33.319 31.823 -0.013 0.000 0.990 27 V HN 0.405 nan 8.190 nan 0.000 0.477 28 K N 3.961 124.398 120.400 0.062 0.000 2.382 28 K HA 0.190 4.512 4.320 0.004 0.000 0.286 28 K C -0.222 176.494 176.600 0.193 0.000 1.062 28 K CA 0.099 56.462 56.287 0.127 0.000 1.000 28 K CB 0.099 32.667 32.500 0.113 0.000 0.954 28 K HN 0.811 nan 8.250 nan 0.000 0.470 29 T N 4.755 119.395 114.554 0.143 0.000 2.856 29 T HA 0.373 4.725 4.350 0.004 0.000 0.283 29 T C -1.214 173.357 174.700 -0.215 0.000 1.008 29 T CA -0.757 61.345 62.100 0.003 0.000 0.997 29 T CB 1.226 70.065 68.868 -0.049 0.000 0.992 29 T HN 0.477 nan 8.240 nan 0.000 0.454 30 L N 3.731 124.617 121.223 -0.560 0.000 2.356 30 L HA 0.726 5.069 4.340 0.004 0.000 0.277 30 L C -1.801 174.777 176.870 -0.487 0.000 0.996 30 L CA -0.627 53.678 54.840 -0.891 0.000 0.822 30 L CB 0.949 41.937 42.059 -1.785 0.000 1.256 30 L HN 0.528 nan 8.230 nan 0.000 0.413 31 L N 5.791 126.799 121.223 -0.357 0.000 2.322 31 L HA 0.706 5.048 4.340 0.004 0.000 0.281 31 L C -0.767 175.954 176.870 -0.249 0.000 1.014 31 L CA -0.496 54.202 54.840 -0.237 0.000 0.815 31 L CB 2.045 44.014 42.059 -0.150 0.000 1.247 31 L HN 0.349 nan 8.230 nan 0.000 0.421 32 V N 1.630 121.415 119.914 -0.216 0.000 2.448 32 V HA 0.516 4.639 4.120 0.004 0.000 0.295 32 V C -0.938 175.060 176.094 -0.161 0.000 1.025 32 V CA -0.536 61.634 62.300 -0.216 0.000 0.859 32 V CB 1.873 33.554 31.823 -0.236 0.000 0.988 32 V HN 0.719 nan 8.190 nan 0.000 0.431 33 D N 2.418 122.710 120.400 -0.180 0.000 2.671 33 D HA 0.692 5.335 4.640 0.004 0.000 0.232 33 D C 0.757 176.863 176.300 -0.322 0.000 1.114 33 D CA -0.072 53.819 54.000 -0.181 0.000 0.858 33 D CB 2.410 43.156 40.800 -0.089 0.000 1.544 33 D HN 0.556 nan 8.370 nan 0.000 0.471 34 A N 2.154 124.686 122.820 -0.480 0.000 2.067 34 A HA 0.084 4.407 4.320 0.004 0.000 0.219 34 A C 0.191 177.061 177.584 -1.191 0.000 1.158 34 A CA 1.184 52.699 52.037 -0.870 0.000 0.661 34 A CB -0.353 17.920 19.000 -1.211 0.000 0.801 34 A HN 0.468 nan 8.150 nan 0.000 0.452 35 F N -2.229 117.491 119.950 -0.383 0.000 3.233 35 F HA 0.515 5.044 4.527 0.004 0.000 0.324 35 F C -0.335 175.128 175.800 -0.561 0.000 1.443 35 F CA -1.108 56.607 58.000 -0.474 0.000 1.043 35 F CB 0.362 38.939 39.000 -0.705 0.000 1.662 35 F HN -0.138 nan 8.300 nan 0.000 0.447 36 D N 0.810 121.149 120.400 -0.103 0.000 2.375 36 D HA 0.381 5.023 4.640 0.004 0.000 0.259 36 D C -2.872 173.542 176.300 0.190 0.000 1.235 36 D CA -2.241 51.715 54.000 -0.075 0.000 0.924 36 D CB 0.898 41.644 40.800 -0.090 0.000 1.143 36 D HN -0.092 nan 8.370 nan 0.000 0.529 37 P HA 0.206 nan 4.420 nan 0.000 0.268 37 P C -2.484 174.846 177.300 0.049 0.000 1.204 37 P CA -0.981 62.231 63.100 0.187 0.000 0.768 37 P CB 0.253 32.008 31.700 0.093 0.000 0.842 38 P HA 0.203 nan 4.420 nan 0.000 0.282 38 P C -0.918 176.481 177.300 0.164 0.000 1.249 38 P CA 0.045 63.150 63.100 0.008 0.000 0.806 38 P CB 0.800 32.456 31.700 -0.073 0.000 0.984 39 H N -1.943 117.334 119.070 0.344 0.000 3.048 39 H HA 0.606 5.164 4.556 0.004 0.000 0.296 39 H C 0.285 175.506 175.328 -0.178 0.000 1.508 39 H CA -0.619 55.457 56.048 0.047 0.000 1.250 39 H CB 0.128 29.888 29.762 -0.003 0.000 1.896 39 H HN 0.289 nan 8.280 nan 0.000 0.604 40 T N -2.934 111.512 114.554 -0.180 0.000 3.215 40 T HA 0.271 4.623 4.350 0.004 0.000 0.271 40 T C -0.191 174.129 174.700 -0.633 0.000 1.012 40 T CA -0.175 61.449 62.100 -0.795 0.000 0.899 40 T CB -1.090 67.406 68.868 -0.620 0.000 1.089 40 T HN 0.641 nan 8.240 nan 0.000 0.552 41 N N 0.144 118.772 118.700 -0.120 0.000 2.205 41 N HA 0.347 5.089 4.740 0.004 0.000 0.201 41 N C 1.203 176.876 175.510 0.272 0.000 1.128 41 N CA -0.185 52.804 53.050 -0.101 0.000 0.867 41 N CB 0.709 38.759 38.487 -0.728 0.000 0.996 41 N HN 0.492 nan 8.380 nan 0.000 0.503 42 G N -0.395 108.546 108.800 0.235 0.000 3.134 42 G HA2 0.219 4.182 3.960 0.004 0.000 0.158 42 G HA3 0.219 4.182 3.960 0.004 0.000 0.158 42 G C 0.152 175.135 174.900 0.138 0.000 1.334 42 G CA -0.303 44.969 45.100 0.287 0.000 1.001 42 G HN 0.069 nan 8.290 nan 0.000 0.600 43 S N -0.085 115.653 115.700 0.064 0.000 2.650 43 S HA 0.167 4.639 4.470 0.004 0.000 0.240 43 S C 0.842 175.486 174.600 0.074 0.000 1.007 43 S CA -0.277 57.988 58.200 0.108 0.000 0.984 43 S CB -0.143 63.168 63.200 0.186 0.000 0.910 43 S HN 0.722 nan 8.310 nan 0.000 0.509 44 H N 0.306 119.442 119.070 0.111 0.000 2.755 44 H HA 0.266 4.825 4.556 0.004 0.000 0.273 44 H C 0.516 175.772 175.328 -0.120 0.000 1.055 44 H CA -0.392 55.636 56.048 -0.034 0.000 1.191 44 H CB -0.034 29.741 29.762 0.021 0.000 1.536 44 H HN 0.487 nan 8.280 nan 0.000 0.529 45 H N 0.032 119.022 119.070 -0.134 0.000 2.523 45 H HA 0.431 4.990 4.556 0.004 0.000 0.317 45 H C 0.947 176.230 175.328 -0.074 0.000 1.511 45 H CA -0.065 55.932 56.048 -0.086 0.000 1.499 45 H CB 0.602 30.313 29.762 -0.085 0.000 1.742 45 H HN 0.216 nan 8.280 nan 0.000 0.750 46 G N -0.189 108.579 108.800 -0.055 0.000 2.144 46 G HA2 -0.257 3.705 3.960 0.004 0.000 0.218 46 G HA3 -0.257 3.705 3.960 0.004 0.000 0.218 46 G C 0.037 174.919 174.900 -0.031 0.000 0.988 46 G CA 0.595 45.664 45.100 -0.052 0.000 0.659 46 G HN 0.738 nan 8.290 nan 0.000 0.522 47 D N -1.396 118.967 120.400 -0.063 0.000 3.821 47 D HA -0.213 4.430 4.640 0.004 0.000 0.204 47 D C 1.121 177.286 176.300 -0.225 0.000 1.303 47 D CA 3.290 57.242 54.000 -0.080 0.000 2.340 47 D CB -1.708 39.109 40.800 0.028 0.000 1.233 47 D HN 1.673 nan 8.370 nan 0.000 0.420 48 T N -0.956 113.352 114.554 -0.410 0.000 2.912 48 T HA 0.813 5.166 4.350 0.004 0.000 0.288 48 T C -0.294 174.034 174.700 -0.620 0.000 1.030 48 T CA -0.905 60.789 62.100 -0.677 0.000 1.020 48 T CB 3.056 71.332 68.868 -0.985 0.000 1.056 48 T HN 0.111 nan 8.240 nan 0.000 0.480 49 R N 1.506 121.803 120.500 -0.339 0.000 2.564 49 R HA 0.467 4.809 4.340 0.004 0.000 0.284 49 R C -0.778 175.622 176.300 0.166 0.000 1.031 49 R CA -0.706 55.375 56.100 -0.031 0.000 0.904 49 R CB 2.057 32.198 30.300 -0.264 0.000 1.199 49 R HN 0.751 nan 8.270 nan 0.000 0.443 50 I N 3.406 124.080 120.570 0.174 0.000 2.519 50 I HA 0.302 4.474 4.170 0.004 0.000 0.287 50 I C 0.541 176.634 176.117 -0.040 0.000 1.047 50 I CA -0.337 60.939 61.300 -0.040 0.000 1.381 50 I CB 0.953 38.784 38.000 -0.281 0.000 1.417 50 I HN 0.447 nan 8.210 nan 0.000 0.540 51 I N 6.540 127.088 120.570 -0.036 0.000 2.466 51 I HA 0.452 4.624 4.170 0.004 0.000 0.289 51 I C -0.785 175.269 176.117 -0.105 0.000 1.026 51 I CA -0.466 60.805 61.300 -0.048 0.000 1.078 51 I CB 0.962 38.959 38.000 -0.004 0.000 1.249 51 I HN 0.596 nan 8.210 nan 0.000 0.429 52 R N 4.835 125.286 120.500 -0.082 0.000 2.854 52 R HA 0.504 4.846 4.340 0.004 0.000 0.271 52 R C -0.376 175.920 176.300 -0.008 0.000 0.996 52 R CA -0.569 55.467 56.100 -0.108 0.000 0.961 52 R CB 1.871 32.211 30.300 0.065 0.000 1.182 52 R HN 0.742 nan 8.270 nan 0.000 0.479 53 H N 0.022 119.137 119.070 0.076 0.000 2.430 53 H HA 0.261 4.819 4.556 0.003 0.000 0.297 53 H C 0.176 175.570 175.328 0.110 0.000 1.016 53 H CA 0.021 56.107 56.048 0.064 0.000 1.294 53 H CB 0.526 30.306 29.762 0.030 0.000 1.465 53 H HN 0.531 nan 8.280 nan 0.000 0.547 54 A N 1.490 124.422 122.820 0.187 0.000 2.444 54 A HA 0.072 4.394 4.320 0.004 0.000 0.287 54 A C -1.162 176.515 177.584 0.154 0.000 1.195 54 A CA 0.169 52.283 52.037 0.129 0.000 0.858 54 A CB -1.125 17.905 19.000 0.049 0.000 1.117 54 A HN 0.460 nan 8.150 nan 0.000 0.521 55 Y N 2.507 122.821 120.300 0.023 0.000 2.425 55 Y HA 0.351 4.903 4.550 0.004 0.000 0.347 55 Y C 1.543 177.417 175.900 -0.044 0.000 0.976 55 Y CA 0.129 58.243 58.100 0.024 0.000 1.190 55 Y CB 1.222 39.768 38.460 0.144 0.000 1.136 55 Y HN 0.753 nan 8.280 nan 0.000 0.517 56 G N 2.941 111.462 108.800 -0.464 0.000 2.443 56 G HA2 -0.221 3.742 3.960 0.004 0.000 0.219 56 G HA3 -0.221 3.742 3.960 0.004 0.000 0.219 56 G C 1.089 175.881 174.900 -0.180 0.000 1.131 56 G CA 0.525 45.309 45.100 -0.526 0.000 0.775 56 G HN 0.619 nan 8.290 nan 0.000 0.547 57 E N -0.320 119.692 120.200 -0.314 0.000 2.418 57 E HA 0.345 4.698 4.350 0.004 0.000 0.197 57 E C 1.016 177.711 176.600 0.157 0.000 1.026 57 E CA 0.748 57.054 56.400 -0.157 0.000 0.862 57 E CB 0.194 29.600 29.700 -0.490 0.000 0.799 57 E HN 0.425 nan 8.360 nan 0.000 0.518 58 G N 0.165 109.095 108.800 0.215 0.000 2.249 58 G HA2 -0.039 3.924 3.960 0.004 0.000 0.252 58 G HA3 -0.039 3.924 3.960 0.004 0.000 0.252 58 G C 0.056 175.190 174.900 0.390 0.000 1.697 58 G CA -0.430 44.866 45.100 0.326 0.000 0.916 58 G HN 0.106 nan 8.290 nan 0.000 0.725 59 R N 0.611 121.253 120.500 0.237 0.000 2.193 59 R HA -0.092 4.251 4.340 0.004 0.000 0.229 59 R C 1.326 177.748 176.300 0.204 0.000 1.110 59 R CA 2.004 58.246 56.100 0.236 0.000 0.988 59 R CB -0.159 30.280 30.300 0.232 0.000 0.871 59 R HN 0.487 nan 8.270 nan 0.000 0.458 60 E N 0.434 120.708 120.200 0.124 0.000 2.401 60 E HA -0.146 4.206 4.350 0.004 0.000 0.199 60 E C 0.813 177.347 176.600 -0.111 0.000 1.023 60 E CA 1.014 57.385 56.400 -0.048 0.000 0.859 60 E CB -0.403 29.145 29.700 -0.253 0.000 0.780 60 E HN 0.554 nan 8.360 nan 0.000 0.523 61 Y N -0.383 119.904 120.300 -0.020 0.000 2.523 61 Y HA -0.002 4.551 4.550 0.004 0.000 0.279 61 Y C 1.969 177.872 175.900 0.005 0.000 1.139 61 Y CA -0.002 58.072 58.100 -0.044 0.000 1.296 61 Y CB 0.190 38.602 38.460 -0.081 0.000 1.045 61 Y HN -0.087 nan 8.280 nan 0.000 0.538 62 V N 1.273 121.229 119.914 0.070 0.000 2.252 62 V HA -0.292 3.831 4.120 0.004 0.000 0.249 62 V C -0.326 175.740 176.094 -0.046 0.000 1.056 62 V CA 2.216 64.456 62.300 -0.100 0.000 1.022 62 V CB -1.779 29.640 31.823 -0.674 0.000 0.641 62 V HN 0.288 nan 8.190 nan 0.000 0.445 63 P HA -0.181 nan 4.420 nan 0.000 0.215 63 P C 1.919 179.282 177.300 0.105 0.000 1.157 63 P CA 1.346 64.464 63.100 0.031 0.000 0.874 63 P CB -0.113 31.614 31.700 0.046 0.000 0.790 64 L N -0.703 120.631 121.223 0.186 0.000 2.093 64 L HA -0.057 4.286 4.340 0.004 0.000 0.208 64 L C 2.215 179.294 176.870 0.350 0.000 1.085 64 L CA 1.842 56.854 54.840 0.287 0.000 0.755 64 L CB -1.513 40.712 42.059 0.276 0.000 0.904 64 L HN -0.126 nan 8.230 nan 0.000 0.435 65 A N -0.720 122.328 122.820 0.380 0.000 1.898 65 A HA -0.139 4.183 4.320 0.004 0.000 0.216 65 A C 2.225 179.821 177.584 0.020 0.000 1.181 65 A CA 1.829 53.978 52.037 0.188 0.000 0.620 65 A CB -0.747 18.348 19.000 0.158 0.000 0.819 65 A HN 0.470 nan 8.150 nan 0.000 0.442 66 L N -1.241 119.958 121.223 -0.041 0.000 2.056 66 L HA -0.127 4.216 4.340 0.004 0.000 0.207 66 L C 2.733 179.550 176.870 -0.087 0.000 1.078 66 L CA 1.501 56.243 54.840 -0.162 0.000 0.749 66 L CB -0.437 41.546 42.059 -0.126 0.000 0.901 66 L HN 0.351 nan 8.230 nan 0.000 0.433 67 R N 0.352 120.845 120.500 -0.013 0.000 2.092 67 R HA -0.088 4.255 4.340 0.004 0.000 0.231 67 R C 2.294 178.551 176.300 -0.072 0.000 1.119 67 R CA 1.847 57.945 56.100 -0.002 0.000 0.970 67 R CB -0.702 29.654 30.300 0.093 0.000 0.864 67 R HN 0.128 nan 8.270 nan 0.000 0.440 68 S N 0.429 116.078 115.700 -0.086 0.000 2.368 68 S HA -0.173 4.299 4.470 0.004 0.000 0.225 68 S C 1.695 176.067 174.600 -0.380 0.000 1.030 68 S CA 1.364 59.389 58.200 -0.291 0.000 0.999 68 S CB -0.353 62.754 63.200 -0.156 0.000 0.844 68 S HN 0.405 nan 8.310 nan 0.000 0.459 69 Q N 1.771 121.492 119.800 -0.132 0.000 2.096 69 Q HA -0.170 4.173 4.340 0.004 0.000 0.204 69 Q C 1.958 177.872 176.000 -0.143 0.000 0.982 69 Q CA 2.117 57.855 55.803 -0.109 0.000 0.850 69 Q CB -0.373 28.282 28.738 -0.139 0.000 0.901 69 Q HN 0.720 nan 8.270 nan 0.000 0.422 70 E N -0.629 119.539 120.200 -0.054 0.000 2.106 70 E HA -0.169 4.183 4.350 0.004 0.000 0.192 70 E C 1.859 178.468 176.600 0.015 0.000 0.984 70 E CA 1.009 57.449 56.400 0.066 0.000 0.806 70 E CB -0.204 29.517 29.700 0.036 0.000 0.750 70 E HN 0.499 nan 8.360 nan 0.000 0.458 71 L N -0.412 120.726 121.223 -0.142 0.000 2.141 71 L HA -0.101 4.241 4.340 0.004 0.000 0.209 71 L C 2.176 178.936 176.870 -0.184 0.000 1.094 71 L CA 0.990 55.718 54.840 -0.187 0.000 0.763 71 L CB -0.390 41.470 42.059 -0.332 0.000 0.908 71 L HN 0.322 nan 8.230 nan 0.000 0.437 72 W N -1.434 119.792 121.300 -0.124 0.000 2.381 72 W HA -0.197 4.465 4.660 0.003 0.000 0.301 72 W C 2.414 178.840 176.519 -0.155 0.000 1.205 72 W CA 0.052 57.269 57.345 -0.213 0.000 1.285 72 W CB -0.290 28.934 29.460 -0.395 0.000 1.133 72 W HN 0.033 nan 8.180 nan 0.000 0.521 73 Y N 0.814 121.183 120.300 0.115 0.000 2.224 73 Y HA -0.198 4.354 4.550 0.004 0.000 0.289 73 Y C 2.221 178.170 175.900 0.082 0.000 1.146 73 Y CA 1.290 59.439 58.100 0.083 0.000 1.182 73 Y CB -0.950 37.533 38.460 0.037 0.000 0.983 73 Y HN 0.090 nan 8.280 nan 0.000 0.524 74 E N -0.596 119.732 120.200 0.214 0.000 2.072 74 E HA -0.203 4.150 4.350 0.004 0.000 0.191 74 E C 2.095 178.775 176.600 0.134 0.000 0.985 74 E CA 1.118 57.609 56.400 0.152 0.000 0.801 74 E CB -0.413 29.361 29.700 0.122 0.000 0.750 74 E HN 0.271 nan 8.360 nan 0.000 0.452 75 L N 1.747 123.033 121.223 0.105 0.000 2.046 75 L HA -0.208 4.135 4.340 0.004 0.000 0.208 75 L C 2.250 179.162 176.870 0.071 0.000 1.077 75 L CA 1.886 56.745 54.840 0.033 0.000 0.747 75 L CB -0.384 41.640 42.059 -0.058 0.000 0.896 75 L HN 0.004 nan 8.230 nan 0.000 0.432 76 E N -0.101 120.181 120.200 0.137 0.000 2.097 76 E HA -0.267 4.085 4.350 0.004 0.000 0.196 76 E C 2.102 178.775 176.600 0.122 0.000 1.000 76 E CA 1.783 58.271 56.400 0.146 0.000 0.804 76 E CB -0.095 29.747 29.700 0.237 0.000 0.740 76 E HN 0.496 nan 8.360 nan 0.000 0.454 77 K N -0.259 120.219 120.400 0.130 0.000 2.288 77 K HA -0.050 4.272 4.320 0.004 0.000 0.201 77 K C 1.800 178.456 176.600 0.093 0.000 1.048 77 K CA 1.155 57.506 56.287 0.107 0.000 0.956 77 K CB 0.089 32.653 32.500 0.106 0.000 0.746 77 K HN 0.222 nan 8.250 nan 0.000 0.461 78 E N -0.146 120.111 120.200 0.095 0.000 2.385 78 E HA -0.015 4.338 4.350 0.004 0.000 0.194 78 E C 0.525 177.181 176.600 0.092 0.000 1.013 78 E CA 0.401 56.861 56.400 0.100 0.000 0.866 78 E CB 0.637 30.412 29.700 0.125 0.000 0.832 78 E HN 0.003 nan 8.360 nan 0.000 0.500 79 T N -0.874 113.721 114.554 0.068 0.000 2.916 79 T HA 0.114 4.466 4.350 0.004 0.000 0.292 79 T C 0.513 175.218 174.700 0.008 0.000 1.064 79 T CA -0.814 61.317 62.100 0.052 0.000 1.011 79 T CB 1.148 70.026 68.868 0.017 0.000 1.152 79 T HN 0.179 nan 8.240 nan 0.000 0.510 80 H N 0.743 119.739 119.070 -0.124 0.000 2.551 80 H HA 0.186 4.744 4.556 0.004 0.000 0.266 80 H C 0.163 175.388 175.328 -0.173 0.000 0.964 80 H CA -0.006 55.950 56.048 -0.154 0.000 1.180 80 H CB -0.390 29.251 29.762 -0.202 0.000 1.408 80 H HN 0.455 nan 8.280 nan 0.000 0.563 81 H N 1.805 120.532 119.070 -0.572 0.000 2.652 81 H HA 0.166 4.725 4.556 0.004 0.000 0.349 81 H C 0.081 175.283 175.328 -0.210 0.000 1.099 81 H CA -0.269 55.535 56.048 -0.406 0.000 1.417 81 H CB 1.616 31.152 29.762 -0.378 0.000 1.457 81 H HN 0.098 nan 8.280 nan 0.000 0.568 82 K N 2.690 123.037 120.400 -0.088 0.000 2.379 82 K HA 0.047 4.369 4.320 0.004 0.000 0.284 82 K C 0.527 177.125 176.600 -0.005 0.000 1.044 82 K CA -0.077 56.141 56.287 -0.115 0.000 0.974 82 K CB 0.166 32.450 32.500 -0.360 0.000 0.962 82 K HN 0.402 nan 8.250 nan 0.000 0.474 83 I N 3.540 124.181 120.570 0.118 0.000 3.194 83 I HA 0.199 4.371 4.170 0.004 0.000 0.271 83 I C 0.236 176.508 176.117 0.259 0.000 1.150 83 I CA 0.456 61.846 61.300 0.151 0.000 1.440 83 I CB -0.500 37.562 38.000 0.104 0.000 1.276 83 I HN 0.572 nan 8.210 nan 0.000 0.457 84 F N 0.576 120.587 119.950 0.102 0.000 2.591 84 F HA 0.520 5.049 4.527 0.003 0.000 0.309 84 F C -0.869 175.013 175.800 0.136 0.000 1.098 84 F CA -0.307 57.691 58.000 -0.004 0.000 0.937 84 F CB 1.926 40.840 39.000 -0.143 0.000 1.250 84 F HN -0.316 nan 8.300 nan 0.000 0.447 85 T N 5.065 119.166 114.554 -0.756 0.000 2.812 85 T HA 0.243 4.596 4.350 0.004 0.000 0.282 85 T C -0.636 173.487 174.700 -0.962 0.000 0.990 85 T CA -0.771 61.037 62.100 -0.487 0.000 0.960 85 T CB 1.435 70.307 68.868 0.008 0.000 0.948 85 T HN 0.543 nan 8.240 nan 0.000 0.438 86 K N 2.960 123.055 120.400 -0.508 0.000 2.307 86 K HA 0.111 4.434 4.320 0.004 0.000 0.240 86 K C 1.523 178.125 176.600 0.005 0.000 1.214 86 K CA -0.169 55.989 56.287 -0.215 0.000 1.149 86 K CB -0.235 32.397 32.500 0.219 0.000 1.668 86 K HN 0.770 nan 8.250 nan 0.000 0.314 87 T N -0.967 113.576 114.554 -0.018 0.000 3.023 87 T HA 0.097 4.449 4.350 0.004 0.000 0.266 87 T C 0.970 175.779 174.700 0.182 0.000 1.093 87 T CA 0.296 62.462 62.100 0.111 0.000 1.129 87 T CB -0.219 68.715 68.868 0.110 0.000 0.899 87 T HN 0.562 nan 8.240 nan 0.000 0.491 88 G N -0.025 108.842 108.800 0.113 0.000 2.758 88 G HA2 0.068 4.031 3.960 0.004 0.000 0.686 88 G HA3 0.068 4.031 3.960 0.004 0.000 0.686 88 G C -0.947 173.978 174.900 0.042 0.000 1.389 88 G CA -0.600 44.529 45.100 0.049 0.000 0.845 88 G HN 0.902 nan 8.290 nan 0.000 0.572 89 V N 1.295 121.138 119.914 -0.120 0.000 2.623 89 V HA 0.630 4.753 4.120 0.004 0.000 0.304 89 V C 0.036 176.160 176.094 0.050 0.000 1.054 89 V CA -0.687 61.586 62.300 -0.044 0.000 0.882 89 V CB 1.547 33.297 31.823 -0.123 0.000 1.002 89 V HN 1.158 nan 8.190 nan 0.000 0.424 90 L N 6.333 127.623 121.223 0.111 0.000 2.307 90 L HA 0.779 5.122 4.340 0.004 0.000 0.282 90 L C -0.567 176.334 176.870 0.051 0.000 1.051 90 L CA 0.203 55.113 54.840 0.116 0.000 0.804 90 L CB 1.648 43.558 42.059 -0.248 0.000 1.197 90 L HN 0.452 nan 8.230 nan 0.000 0.431 91 V N 6.333 126.306 119.914 0.098 0.000 2.588 91 V HA 0.639 4.761 4.120 0.004 0.000 0.304 91 V C -0.668 175.538 176.094 0.187 0.000 1.042 91 V CA -0.388 61.957 62.300 0.076 0.000 0.877 91 V CB 1.349 33.194 31.823 0.035 0.000 0.996 91 V HN 0.726 nan 8.190 nan 0.000 0.425 92 F N 2.253 122.298 119.950 0.157 0.000 2.662 92 F HA 1.047 5.576 4.527 0.004 0.000 0.312 92 F C -0.114 175.764 175.800 0.131 0.000 1.113 92 F CA -0.943 57.143 58.000 0.144 0.000 0.951 92 F CB 1.592 40.694 39.000 0.170 0.000 1.344 92 F HN 0.803 nan 8.300 nan 0.000 0.462 93 G N -0.095 108.971 108.800 0.444 0.000 2.441 93 G HA2 0.568 4.531 3.960 0.004 0.000 0.294 93 G HA3 0.568 4.531 3.960 0.004 0.000 0.294 93 G C -3.681 170.896 174.900 -0.539 0.000 1.393 93 G CA -1.442 43.674 45.100 0.026 0.000 0.796 93 G HN 0.484 nan 8.290 nan 0.000 0.494 94 P HA 0.251 nan 4.420 nan 0.000 0.271 94 P C -0.333 176.828 177.300 -0.231 0.000 1.216 94 P CA -0.062 62.638 63.100 -0.666 0.000 0.771 94 P CB 0.557 32.022 31.700 -0.392 0.000 0.864 95 K N 2.328 122.658 120.400 -0.117 0.000 2.472 95 K HA 0.167 4.489 4.320 0.004 0.000 0.280 95 K C 1.398 177.984 176.600 -0.023 0.000 1.028 95 K CA 1.129 57.396 56.287 -0.033 0.000 1.045 95 K CB -0.534 31.970 32.500 0.007 0.000 0.902 95 K HN 0.825 nan 8.250 nan 0.000 0.478 96 G N 2.927 111.721 108.800 -0.010 0.000 2.175 96 G HA2 -0.321 3.641 3.960 0.004 0.000 0.265 96 G HA3 -0.321 3.641 3.960 0.004 0.000 0.265 96 G C 0.240 175.138 174.900 -0.003 0.000 0.979 96 G CA 0.590 45.689 45.100 -0.002 0.000 0.663 96 G HN 0.763 nan 8.290 nan 0.000 0.533 97 E N -0.404 119.786 120.200 -0.016 0.000 2.789 97 E HA 0.385 4.737 4.350 0.004 0.000 0.208 97 E C -0.014 176.588 176.600 0.004 0.000 0.988 97 E CA 0.390 56.785 56.400 -0.008 0.000 1.092 97 E CB 0.971 30.659 29.700 -0.020 0.000 1.066 97 E HN 0.237 nan 8.360 nan 0.000 0.465 98 S N -0.037 115.672 115.700 0.016 0.000 2.775 98 S HA 0.460 4.933 4.470 0.004 0.000 0.277 98 S C 0.529 175.164 174.600 0.058 0.000 1.156 98 S CA -0.236 57.996 58.200 0.052 0.000 1.081 98 S CB 1.021 64.263 63.200 0.070 0.000 1.054 98 S HN 0.228 nan 8.310 nan 0.000 0.482 99 A N 4.443 127.305 122.820 0.069 0.000 1.933 99 A HA 0.049 4.372 4.320 0.004 0.000 0.218 99 A C 1.614 179.236 177.584 0.063 0.000 1.175 99 A CA 1.402 53.473 52.037 0.056 0.000 0.628 99 A CB -0.772 18.263 19.000 0.058 0.000 0.814 99 A HN 0.915 nan 8.150 nan 0.000 0.444 100 F N 0.849 120.777 119.950 -0.036 0.000 2.046 100 F HA -0.180 4.350 4.527 0.005 0.000 0.297 100 F C 2.305 178.076 175.800 -0.049 0.000 1.123 100 F CA 2.092 60.054 58.000 -0.065 0.000 1.199 100 F CB -0.630 38.324 39.000 -0.077 0.000 0.972 100 F HN 0.028 nan 8.300 nan 0.000 0.474 101 V N 0.700 120.557 119.914 -0.094 0.000 2.287 101 V HA -0.335 3.788 4.120 0.004 0.000 0.248 101 V C 2.765 178.771 176.094 -0.147 0.000 1.053 101 V CA 1.928 64.132 62.300 -0.160 0.000 1.027 101 V CB -1.696 30.131 31.823 0.007 0.000 0.646 101 V HN 0.522 nan 8.190 nan 0.000 0.447 102 A N -0.076 122.700 122.820 -0.073 0.000 1.883 102 A HA -0.280 4.043 4.320 0.004 0.000 0.217 102 A C 2.203 179.747 177.584 -0.067 0.000 1.186 102 A CA 2.197 54.206 52.037 -0.047 0.000 0.624 102 A CB -0.529 18.463 19.000 -0.014 0.000 0.822 102 A HN 0.562 nan 8.150 nan 0.000 0.444 103 E N -0.105 120.037 120.200 -0.096 0.000 2.208 103 E HA -0.022 4.330 4.350 0.004 0.000 0.193 103 E C 0.993 177.518 176.600 -0.125 0.000 0.988 103 E CA 0.919 57.271 56.400 -0.080 0.000 0.828 103 E CB -0.471 29.194 29.700 -0.059 0.000 0.763 103 E HN 0.523 nan 8.360 nan 0.000 0.478 107 A N 1.888 124.757 122.820 0.082 0.000 1.908 107 A HA -0.019 4.303 4.320 0.004 0.000 0.218 107 A C 2.275 179.980 177.584 0.200 0.000 1.181 107 A CA 2.780 54.922 52.037 0.176 0.000 0.627 107 A CB -0.621 18.464 19.000 0.142 0.000 0.818 107 A HN 0.252 nan 8.150 nan 0.000 0.445 108 A N -0.119 122.768 122.820 0.112 0.000 1.877 108 A HA -0.185 4.138 4.320 0.004 0.000 0.216 108 A C 2.118 179.764 177.584 0.104 0.000 1.186 108 A CA 1.918 54.019 52.037 0.106 0.000 0.620 108 A CB -0.473 18.565 19.000 0.063 0.000 0.822 108 A HN 0.567 nan 8.150 nan 0.000 0.443 109 K N -0.624 119.819 120.400 0.072 0.000 2.002 109 K HA -0.191 4.132 4.320 0.004 0.000 0.209 109 K C 2.148 178.767 176.600 0.032 0.000 1.048 109 K CA 1.599 57.914 56.287 0.047 0.000 0.930 109 K CB -0.226 32.291 32.500 0.029 0.000 0.714 109 K HN 0.665 nan 8.250 nan 0.000 0.438 110 E N 0.341 120.558 120.200 0.029 0.000 2.160 110 E HA -0.209 4.144 4.350 0.004 0.000 0.195 110 E C 0.835 177.303 176.600 -0.220 0.000 0.991 110 E CA 1.335 57.685 56.400 -0.083 0.000 0.810 110 E CB 0.098 29.743 29.700 -0.093 0.000 0.742 110 E HN 0.432 nan 8.360 nan 0.000 0.466 111 H N -1.333 117.758 119.070 0.034 0.000 2.542 111 H HA 0.289 4.848 4.556 0.004 0.000 0.283 111 H C -0.067 175.281 175.328 0.034 0.000 1.059 111 H CA 0.463 56.532 56.048 0.035 0.000 1.162 111 H CB 0.977 30.769 29.762 0.050 0.000 1.539 111 H HN -0.061 nan 8.280 nan 0.000 0.543 112 S N 0.915 116.674 115.700 0.098 0.000 3.631 112 S HA -0.162 4.311 4.470 0.004 0.000 0.366 112 S C 0.031 174.687 174.600 0.093 0.000 0.993 112 S CA -0.145 58.100 58.200 0.074 0.000 1.167 112 S CB -1.508 61.722 63.200 0.051 0.000 0.909 112 S HN 0.362 nan 8.310 nan 0.000 0.478 113 L N 1.216 122.505 121.223 0.110 0.000 2.399 113 L HA 0.354 4.696 4.340 0.004 0.000 0.266 113 L C 1.032 177.952 176.870 0.082 0.000 1.114 113 L CA -0.512 54.392 54.840 0.106 0.000 0.804 113 L CB 0.973 43.105 42.059 0.122 0.000 1.146 113 L HN 0.163 nan 8.230 nan 0.000 0.451 114 T N 2.849 117.451 114.554 0.080 0.000 2.727 114 T HA 0.416 4.769 4.350 0.004 0.000 0.295 114 T C -0.147 174.581 174.700 0.048 0.000 0.915 114 T CA -0.334 61.806 62.100 0.067 0.000 1.066 114 T CB 0.382 69.293 68.868 0.071 0.000 0.891 114 T HN 0.439 nan 8.240 nan 0.000 0.516 115 V N 0.518 120.466 119.914 0.056 0.000 3.147 115 V HA 0.708 4.831 4.120 0.004 0.000 0.306 115 V C -1.544 174.616 176.094 0.110 0.000 1.209 115 V CA -1.266 61.066 62.300 0.055 0.000 1.023 115 V CB 2.678 34.529 31.823 0.046 0.000 1.059 115 V HN 0.501 nan 8.190 nan 0.000 0.435 116 D N 2.302 122.812 120.400 0.183 0.000 2.256 116 D HA 0.721 5.363 4.640 0.004 0.000 0.246 116 D C -0.663 175.761 176.300 0.206 0.000 1.042 116 D CA -0.024 54.104 54.000 0.212 0.000 0.841 116 D CB 2.271 43.258 40.800 0.312 0.000 1.223 116 D HN 0.644 nan 8.370 nan 0.000 0.470 117 L N 2.506 123.816 121.223 0.146 0.000 2.329 117 L HA 0.647 4.989 4.340 0.004 0.000 0.279 117 L C -0.112 176.831 176.870 0.121 0.000 1.014 117 L CA -0.787 54.132 54.840 0.132 0.000 0.814 117 L CB 1.069 43.183 42.059 0.091 0.000 1.257 117 L HN 0.214 nan 8.230 nan 0.000 0.424 118 L N 0.818 122.123 121.223 0.136 0.000 2.600 118 L HA 0.817 5.160 4.340 0.004 0.000 0.257 118 L C -1.424 175.510 176.870 0.107 0.000 1.048 118 L CA -0.879 54.024 54.840 0.105 0.000 0.869 118 L CB 2.376 44.492 42.059 0.096 0.000 1.482 118 L HN 0.700 nan 8.230 nan 0.000 0.408 119 E N -0.447 119.797 120.200 0.073 0.000 2.412 119 E HA 0.656 5.008 4.350 0.004 0.000 0.279 119 E C 0.107 176.732 176.600 0.042 0.000 0.984 119 E CA -0.589 55.854 56.400 0.071 0.000 0.788 119 E CB 1.908 31.648 29.700 0.066 0.000 1.277 119 E HN 1.146 nan 8.360 nan 0.000 0.455 120 G N 2.210 111.036 108.800 0.043 0.000 2.634 120 G HA2 -0.452 3.510 3.960 0.004 0.000 0.309 120 G HA3 -0.452 3.510 3.960 0.004 0.000 0.309 120 G C 0.599 175.485 174.900 -0.023 0.000 1.265 120 G CA 0.918 46.023 45.100 0.009 0.000 0.998 120 G HN 0.756 nan 8.290 nan 0.000 0.551 121 D N 0.888 121.270 120.400 -0.029 0.000 2.221 121 D HA -0.031 4.612 4.640 0.004 0.000 0.204 121 D C 2.483 178.758 176.300 -0.041 0.000 0.982 121 D CA 1.779 55.754 54.000 -0.041 0.000 0.857 121 D CB -0.260 40.516 40.800 -0.040 0.000 0.934 121 D HN 0.684 nan 8.370 nan 0.000 0.475 122 E N -0.382 119.798 120.200 -0.032 0.000 2.160 122 E HA -0.166 4.186 4.350 0.004 0.000 0.195 122 E C 2.269 178.836 176.600 -0.055 0.000 0.991 122 E CA 0.620 56.989 56.400 -0.051 0.000 0.810 122 E CB -0.003 29.678 29.700 -0.032 0.000 0.742 122 E HN 0.441 nan 8.360 nan 0.000 0.466 123 I N 1.489 122.067 120.570 0.013 0.000 2.163 123 I HA -0.273 3.900 4.170 0.004 0.000 0.240 123 I C 1.922 178.104 176.117 0.108 0.000 1.081 123 I CA 1.276 62.650 61.300 0.124 0.000 1.353 123 I CB -0.395 37.656 38.000 0.084 0.000 1.054 123 I HN 0.103 nan 8.210 nan 0.000 0.407 124 N N 0.705 119.413 118.700 0.013 0.000 2.166 124 N HA -0.179 4.564 4.740 0.004 0.000 0.186 124 N C 1.754 177.252 175.510 -0.019 0.000 1.019 124 N CA 0.966 54.018 53.050 0.002 0.000 0.856 124 N CB -0.029 38.431 38.487 -0.044 0.000 0.993 124 N HN 0.360 nan 8.380 nan 0.000 0.426 125 K N 0.913 121.275 120.400 -0.064 0.000 2.062 125 K HA -0.071 4.251 4.320 0.004 0.000 0.205 125 K C 2.167 178.659 176.600 -0.179 0.000 1.051 125 K CA 0.624 56.849 56.287 -0.103 0.000 0.941 125 K CB -0.067 32.370 32.500 -0.104 0.000 0.719 125 K HN 0.107 nan 8.250 nan 0.000 0.440 126 R N 0.016 120.337 120.500 -0.298 0.000 2.081 126 R HA -0.107 4.235 4.340 0.004 0.000 0.235 126 R C 0.054 175.949 176.300 -0.675 0.000 1.131 126 R CA 1.079 56.798 56.100 -0.634 0.000 0.960 126 R CB 0.239 29.867 30.300 -1.121 0.000 0.856 126 R HN 0.161 nan 8.270 nan 0.000 0.436 127 W N 1.593 122.820 121.300 -0.122 0.000 2.443 127 W HA 0.355 5.019 4.660 0.007 0.000 0.303 127 W C -2.558 173.933 176.519 -0.047 0.000 0.991 127 W CA -2.806 54.480 57.345 -0.098 0.000 1.522 127 W CB 0.938 30.296 29.460 -0.170 0.000 1.315 127 W HN -0.042 nan 8.180 nan 0.000 0.419 128 P HA 0.096 nan 4.420 nan 0.000 0.264 128 P C 0.993 178.265 177.300 -0.047 0.000 1.193 128 P CA 1.724 64.825 63.100 0.002 0.000 0.763 128 P CB 0.762 32.436 31.700 -0.044 0.000 0.810 129 G N 2.572 111.337 108.800 -0.058 0.000 2.284 129 G HA2 -0.154 3.809 3.960 0.004 0.000 0.201 129 G HA3 -0.154 3.809 3.960 0.004 0.000 0.201 129 G C -0.024 174.970 174.900 0.157 0.000 0.998 129 G CA -0.495 44.508 45.100 -0.161 0.000 0.651 129 G HN 0.462 nan 8.290 nan 0.000 0.489 130 I N 2.716 123.395 120.570 0.183 0.000 2.336 130 I HA 0.514 4.686 4.170 0.004 0.000 0.292 130 I C 0.165 176.295 176.117 0.023 0.000 0.991 130 I CA -0.173 61.223 61.300 0.160 0.000 1.227 130 I CB 1.919 40.023 38.000 0.174 0.000 1.366 130 I HN 0.213 nan 8.210 nan 0.000 0.466 131 T N 3.851 118.378 114.554 -0.045 0.000 2.934 131 T HA 0.605 4.958 4.350 0.004 0.000 0.328 131 T C -0.480 174.095 174.700 -0.208 0.000 1.068 131 T CA -0.690 61.333 62.100 -0.130 0.000 1.018 131 T CB 0.711 69.490 68.868 -0.148 0.000 1.009 131 T HN 0.357 nan 8.240 nan 0.000 0.471 132 V N 0.604 120.350 119.914 -0.280 0.000 2.815 132 V HA 0.852 4.975 4.120 0.004 0.000 0.314 132 V C -2.838 173.001 176.094 -0.424 0.000 1.064 132 V CA -3.060 58.959 62.300 -0.468 0.000 0.952 132 V CB 1.131 32.507 31.823 -0.744 0.000 1.020 132 V HN 0.511 nan 8.190 nan 0.000 0.439 133 P HA 0.220 nan 4.420 nan 0.000 0.271 133 P C 0.533 177.765 177.300 -0.113 0.000 1.233 133 P CA -0.088 62.854 63.100 -0.264 0.000 0.789 133 P CB 0.467 32.056 31.700 -0.185 0.000 0.951 134 E N 0.579 120.759 120.200 -0.033 0.000 2.338 134 E HA -0.172 4.180 4.350 0.004 0.000 0.197 134 E C 0.910 177.556 176.600 0.077 0.000 1.007 134 E CA 0.983 57.389 56.400 0.010 0.000 0.849 134 E CB -0.470 29.229 29.700 -0.002 0.000 0.774 134 E HN 0.584 nan 8.360 nan 0.000 0.506 135 N N -0.655 118.133 118.700 0.146 0.000 2.383 135 N HA -0.076 4.667 4.740 0.004 0.000 0.192 135 N C -0.307 175.342 175.510 0.233 0.000 1.141 135 N CA -0.009 53.141 53.050 0.166 0.000 0.851 135 N CB 0.113 38.691 38.487 0.151 0.000 0.976 135 N HN -0.057 nan 8.380 nan 0.000 0.465 136 Y N 1.502 121.799 120.300 -0.005 0.000 2.320 136 Y HA 0.336 4.888 4.550 0.003 0.000 0.324 136 Y C 0.155 176.060 175.900 0.008 0.000 1.190 136 Y CA -1.417 56.681 58.100 -0.003 0.000 1.215 136 Y CB 0.821 39.224 38.460 -0.096 0.000 1.221 136 Y HN 0.207 nan 8.280 nan 0.000 0.486 137 N N 1.035 119.821 118.700 0.143 0.000 2.380 137 N HA 0.845 5.588 4.740 0.004 0.000 0.290 137 N C -1.702 173.927 175.510 0.197 0.000 1.236 137 N CA -0.914 52.216 53.050 0.133 0.000 0.780 137 N CB 1.986 40.525 38.487 0.087 0.000 1.438 137 N HN 0.618 nan 8.380 nan 0.000 0.491 138 A N -0.204 122.737 122.820 0.202 0.000 2.566 138 A HA 0.756 5.078 4.320 0.004 0.000 0.292 138 A C -1.502 176.212 177.584 0.217 0.000 1.112 138 A CA -0.831 51.365 52.037 0.265 0.000 0.707 138 A CB 1.221 20.434 19.000 0.356 0.000 1.302 138 A HN 0.811 nan 8.150 nan 0.000 0.409 139 I N 0.699 121.394 120.570 0.209 0.000 2.468 139 I HA 0.655 4.827 4.170 0.004 0.000 0.285 139 I C -1.891 174.370 176.117 0.240 0.000 1.039 139 I CA -0.740 60.667 61.300 0.178 0.000 1.074 139 I CB 1.004 39.048 38.000 0.075 0.000 1.228 139 I HN 0.621 nan 8.210 nan 0.000 0.436 140 F N 7.539 127.574 119.950 0.143 0.000 2.420 140 F HA 0.483 5.011 4.527 0.002 0.000 0.342 140 F C -0.303 175.566 175.800 0.115 0.000 1.113 140 F CA -0.521 57.569 58.000 0.150 0.000 1.059 140 F CB 1.338 40.538 39.000 0.333 0.000 1.128 140 F HN 0.528 nan 8.300 nan 0.000 0.475 141 E N 8.466 128.222 120.200 -0.741 0.000 2.101 141 E HA 0.337 4.689 4.350 0.004 0.000 0.260 141 E C -2.117 173.912 176.600 -0.951 0.000 0.897 141 E CA -2.303 53.747 56.400 -0.584 0.000 0.744 141 E CB 1.294 30.816 29.700 -0.297 0.000 1.140 141 E HN 0.376 nan 8.360 nan 0.000 0.419 142 P HA -0.085 nan 4.420 nan 0.000 0.223 142 P C -0.049 177.215 177.300 -0.060 0.000 1.151 142 P CA 0.955 63.819 63.100 -0.394 0.000 0.787 142 P CB 0.212 31.920 31.700 0.013 0.000 0.788 143 N N -1.073 117.624 118.700 -0.006 0.000 2.270 143 N HA 0.079 4.822 4.740 0.004 0.000 0.198 143 N C 0.435 176.076 175.510 0.218 0.000 1.117 143 N CA -0.163 52.995 53.050 0.180 0.000 0.845 143 N CB 0.183 38.811 38.487 0.236 0.000 0.980 143 N HN 0.003 nan 8.380 nan 0.000 0.486 144 S N -0.673 115.004 115.700 -0.039 0.000 2.686 144 S HA 0.781 5.254 4.470 0.004 0.000 0.270 144 S C 0.718 175.397 174.600 0.131 0.000 1.194 144 S CA -0.299 57.794 58.200 -0.178 0.000 0.990 144 S CB 1.376 64.370 63.200 -0.344 0.000 1.029 144 S HN 0.399 nan 8.310 nan 0.000 0.560 145 G N -0.834 108.065 108.800 0.165 0.000 2.450 145 G HA2 0.462 4.425 3.960 0.004 0.000 0.273 145 G HA3 0.462 4.425 3.960 0.004 0.000 0.273 145 G C -1.969 172.919 174.900 -0.021 0.000 1.221 145 G CA -0.420 44.689 45.100 0.014 0.000 0.900 145 G HN 0.660 nan 8.290 nan 0.000 0.483 146 V N 0.831 120.578 119.914 -0.278 0.000 2.540 146 V HA 0.618 4.740 4.120 0.004 0.000 0.302 146 V C -0.304 175.501 176.094 -0.481 0.000 1.035 146 V CA -0.482 61.673 62.300 -0.241 0.000 0.873 146 V CB 1.346 33.095 31.823 -0.122 0.000 0.992 146 V HN 0.583 nan 8.190 nan 0.000 0.428 147 L N 4.212 125.180 121.223 -0.425 0.000 2.322 147 L HA 0.567 4.910 4.340 0.004 0.000 0.279 147 L C -0.885 175.506 176.870 -0.798 0.000 1.036 147 L CA -0.380 54.136 54.840 -0.540 0.000 0.807 147 L CB 1.525 43.273 42.059 -0.517 0.000 1.226 147 L HN 0.494 nan 8.230 nan 0.000 0.433 148 F N 1.036 120.780 119.950 -0.344 0.000 2.384 148 F HA 0.115 4.644 4.527 0.004 0.000 0.359 148 F C 1.624 177.189 175.800 -0.391 0.000 1.143 148 F CA -0.420 57.366 58.000 -0.358 0.000 1.216 148 F CB 0.540 39.355 39.000 -0.308 0.000 1.512 148 F HN 0.601 nan 8.300 nan 0.000 0.573 149 S N 0.478 115.881 115.700 -0.494 0.000 2.380 149 S HA -0.287 4.186 4.470 0.004 0.000 0.229 149 S C 1.663 176.057 174.600 -0.343 0.000 1.043 149 S CA 1.762 59.507 58.200 -0.759 0.000 1.038 149 S CB -0.359 61.962 63.200 -1.465 0.000 0.872 149 S HN 0.669 nan 8.310 nan 0.000 0.456 150 E N 1.539 121.601 120.200 -0.230 0.000 2.106 150 E HA -0.066 4.287 4.350 0.004 0.000 0.192 150 E C 1.986 178.481 176.600 -0.175 0.000 0.984 150 E CA 0.987 57.302 56.400 -0.142 0.000 0.806 150 E CB -0.243 29.409 29.700 -0.080 0.000 0.750 150 E HN 0.481 nan 8.360 nan 0.000 0.458 151 N N 0.467 119.059 118.700 -0.181 0.000 2.166 151 N HA -0.123 4.620 4.740 0.004 0.000 0.186 151 N C 1.740 177.107 175.510 -0.239 0.000 1.019 151 N CA 0.870 53.763 53.050 -0.261 0.000 0.856 151 N CB -0.550 37.843 38.487 -0.158 0.000 0.993 151 N HN 0.196 nan 8.380 nan 0.000 0.426 152 C N 0.771 119.979 119.300 -0.154 0.000 2.436 152 C HA -0.009 4.453 4.460 0.004 0.000 0.277 152 C C 2.725 177.646 174.990 -0.115 0.000 1.241 152 C CA 0.172 59.105 59.018 -0.141 0.000 1.721 152 C CB -1.073 26.673 27.740 0.011 0.000 2.043 152 C HN 0.407 nan 8.230 nan 0.000 0.472 153 I N 0.403 120.970 120.570 -0.005 0.000 2.179 153 I HA -0.229 3.944 4.170 0.004 0.000 0.242 153 I C 2.845 178.938 176.117 -0.040 0.000 1.088 153 I CA 1.620 62.928 61.300 0.012 0.000 1.357 153 I CB -0.570 37.356 38.000 -0.123 0.000 1.051 153 I HN 0.339 nan 8.210 nan 0.000 0.409 154 R N 1.112 121.527 120.500 -0.142 0.000 2.091 154 R HA -0.196 4.146 4.340 0.004 0.000 0.238 154 R C 2.342 178.574 176.300 -0.114 0.000 1.136 154 R CA 1.693 57.689 56.100 -0.173 0.000 0.959 154 R CB -0.246 29.832 30.300 -0.370 0.000 0.856 154 R HN 0.370 nan 8.270 nan 0.000 0.437 155 A N -0.054 122.673 122.820 -0.155 0.000 1.873 155 A HA -0.164 4.158 4.320 0.004 0.000 0.215 155 A C 1.910 179.509 177.584 0.025 0.000 1.186 155 A CA 1.145 53.170 52.037 -0.020 0.000 0.616 155 A CB -0.847 18.096 19.000 -0.095 0.000 0.823 155 A HN 0.444 nan 8.150 nan 0.000 0.442 156 Y N -0.051 120.206 120.300 -0.071 0.000 2.256 156 Y HA -0.177 4.376 4.550 0.004 0.000 0.288 156 Y C 2.545 178.459 175.900 0.024 0.000 1.155 156 Y CA 1.387 59.423 58.100 -0.107 0.000 1.203 156 Y CB -0.532 37.861 38.460 -0.111 0.000 0.980 156 Y HN 0.387 nan 8.280 nan 0.000 0.530 157 R N 0.515 121.119 120.500 0.174 0.000 2.062 157 R HA -0.149 4.194 4.340 0.004 0.000 0.229 157 R C 1.961 178.336 176.300 0.124 0.000 1.128 157 R CA 1.697 57.867 56.100 0.117 0.000 0.960 157 R CB -0.140 30.196 30.300 0.060 0.000 0.855 157 R HN 0.359 nan 8.270 nan 0.000 0.432 158 E N 0.465 120.744 120.200 0.131 0.000 2.077 158 E HA -0.195 4.157 4.350 0.004 0.000 0.193 158 E C 2.078 178.774 176.600 0.159 0.000 0.989 158 E CA 1.456 57.943 56.400 0.145 0.000 0.800 158 E CB -0.069 29.744 29.700 0.188 0.000 0.746 158 E HN 0.348 nan 8.360 nan 0.000 0.452 159 L N 0.363 121.707 121.223 0.202 0.000 2.056 159 L HA -0.139 4.204 4.340 0.004 0.000 0.207 159 L C 2.548 179.566 176.870 0.246 0.000 1.078 159 L CA 0.952 55.944 54.840 0.253 0.000 0.749 159 L CB -0.398 41.881 42.059 0.367 0.000 0.901 159 L HN 0.147 nan 8.230 nan 0.000 0.433 160 A N -0.168 122.806 122.820 0.257 0.000 1.898 160 A HA -0.185 4.137 4.320 0.004 0.000 0.216 160 A C 2.169 179.809 177.584 0.094 0.000 1.181 160 A CA 1.401 53.535 52.037 0.161 0.000 0.620 160 A CB -0.371 18.712 19.000 0.139 0.000 0.819 160 A HN 0.425 nan 8.150 nan 0.000 0.442 161 E N -0.178 120.077 120.200 0.092 0.000 2.106 161 E HA -0.095 4.258 4.350 0.004 0.000 0.192 161 E C 2.234 178.874 176.600 0.068 0.000 0.984 161 E CA 0.795 57.234 56.400 0.066 0.000 0.806 161 E CB -0.274 29.462 29.700 0.061 0.000 0.750 161 E HN 0.615 nan 8.360 nan 0.000 0.458 162 A N 1.431 124.302 122.820 0.084 0.000 2.019 162 A HA -0.161 4.161 4.320 0.004 0.000 0.219 162 A C 1.902 179.522 177.584 0.060 0.000 1.164 162 A CA 1.095 53.176 52.037 0.074 0.000 0.644 162 A CB -0.273 18.780 19.000 0.089 0.000 0.805 162 A HN 0.075 nan 8.150 nan 0.000 0.449 163 R N -1.634 118.901 120.500 0.059 0.000 2.334 163 R HA 0.263 4.605 4.340 0.004 0.000 0.220 163 R C 1.153 177.473 176.300 0.033 0.000 0.917 163 R CA 0.523 56.645 56.100 0.037 0.000 1.073 163 R CB 0.094 30.405 30.300 0.018 0.000 1.056 163 R HN 0.645 nan 8.270 nan 0.000 0.506 164 G N 0.203 109.029 108.800 0.043 0.000 2.201 164 G HA2 -0.259 3.704 3.960 0.004 0.000 0.212 164 G HA3 -0.259 3.704 3.960 0.004 0.000 0.212 164 G C 0.260 175.197 174.900 0.061 0.000 0.994 164 G CA -0.205 44.925 45.100 0.050 0.000 0.644 164 G HN 0.454 nan 8.290 nan 0.000 0.508 165 A N 0.662 123.507 122.820 0.042 0.000 2.477 165 A HA 0.574 4.896 4.320 0.004 0.000 0.246 165 A C 0.393 177.983 177.584 0.011 0.000 1.078 165 A CA 0.473 52.522 52.037 0.020 0.000 0.770 165 A CB 0.403 19.403 19.000 -0.000 0.000 1.011 165 A HN 0.175 nan 8.150 nan 0.000 0.494 166 K N 1.634 122.016 120.400 -0.030 0.000 2.206 166 K HA 0.525 4.848 4.320 0.004 0.000 0.264 166 K C -1.137 175.379 176.600 -0.140 0.000 0.967 166 K CA -0.540 55.715 56.287 -0.052 0.000 0.844 166 K CB 1.785 34.276 32.500 -0.014 0.000 1.099 166 K HN 0.338 nan 8.250 nan 0.000 0.441 167 V N 4.063 123.918 119.914 -0.098 0.000 2.350 167 V HA 0.249 4.372 4.120 0.004 0.000 0.285 167 V C -0.590 175.429 176.094 -0.125 0.000 1.014 167 V CA -1.014 61.214 62.300 -0.119 0.000 0.831 167 V CB 1.393 33.175 31.823 -0.067 0.000 1.000 167 V HN 0.493 nan 8.190 nan 0.000 0.433 168 L N 6.906 128.018 121.223 -0.184 0.000 2.259 168 L HA 0.594 4.937 4.340 0.004 0.000 0.288 168 L C 0.716 177.488 176.870 -0.162 0.000 1.051 168 L CA 0.430 55.169 54.840 -0.168 0.000 0.824 168 L CB 1.110 43.016 42.059 -0.254 0.000 1.206 168 L HN 0.853 nan 8.230 nan 0.000 0.429 169 T N 0.370 114.842 114.554 -0.137 0.000 2.847 169 T HA 0.295 4.648 4.350 0.004 0.000 0.279 169 T C 0.436 175.017 174.700 -0.198 0.000 0.984 169 T CA -0.262 61.694 62.100 -0.239 0.000 0.988 169 T CB 0.395 69.076 68.868 -0.312 0.000 1.040 169 T HN 0.648 nan 8.240 nan 0.000 0.528 170 H N -1.358 117.627 119.070 -0.143 0.000 2.690 170 H HA -0.127 4.432 4.556 0.004 0.000 0.309 170 H C -0.439 174.766 175.328 -0.205 0.000 1.138 170 H CA 1.160 57.091 56.048 -0.194 0.000 1.142 170 H CB -2.455 27.248 29.762 -0.099 0.000 1.410 170 H HN 0.726 nan 8.280 nan 0.000 0.409 171 T N 0.853 115.300 114.554 -0.179 0.000 2.930 171 T HA 0.308 4.660 4.350 0.004 0.000 0.313 171 T C 0.531 175.093 174.700 -0.229 0.000 1.019 171 T CA -0.740 61.266 62.100 -0.156 0.000 1.004 171 T CB 1.810 70.609 68.868 -0.114 0.000 0.987 171 T HN 0.283 nan 8.240 nan 0.000 0.456 172 R N 3.125 123.481 120.500 -0.240 0.000 2.234 172 R HA 0.482 4.825 4.340 0.004 0.000 0.324 172 R C -0.411 175.767 176.300 -0.203 0.000 1.054 172 R CA -0.369 55.566 56.100 -0.274 0.000 0.912 172 R CB 0.397 30.523 30.300 -0.291 0.000 1.030 172 R HN 0.390 nan 8.270 nan 0.000 0.455 173 V N 5.259 125.047 119.914 -0.210 0.000 2.555 173 V HA 0.021 4.143 4.120 0.004 0.000 0.286 173 V C 0.701 176.640 176.094 -0.259 0.000 1.044 173 V CA 0.455 62.610 62.300 -0.242 0.000 1.026 173 V CB 1.406 33.061 31.823 -0.281 0.000 0.981 173 V HN 0.942 nan 8.190 nan 0.000 0.480 174 E N 2.021 122.063 120.200 -0.264 0.000 2.413 174 E HA 0.182 4.535 4.350 0.004 0.000 0.203 174 E C -0.238 176.225 176.600 -0.230 0.000 0.957 174 E CA 0.073 56.358 56.400 -0.192 0.000 0.950 174 E CB 0.735 30.365 29.700 -0.117 0.000 0.957 174 E HN 0.741 nan 8.360 nan 0.000 0.497 175 D N -1.229 118.931 120.400 -0.399 0.000 2.648 175 D HA 0.300 4.943 4.640 0.004 0.000 0.244 175 D C -1.748 174.231 176.300 -0.535 0.000 1.244 175 D CA -0.593 53.214 54.000 -0.322 0.000 0.772 175 D CB 1.195 41.931 40.800 -0.107 0.000 1.379 175 D HN -0.204 nan 8.370 nan 0.000 0.428 176 F N 0.562 120.515 119.950 0.005 0.000 2.563 176 F HA 0.437 4.967 4.527 0.004 0.000 0.316 176 F C -0.123 175.661 175.800 -0.028 0.000 1.076 176 F CA -0.832 57.162 58.000 -0.010 0.000 0.921 176 F CB 1.949 40.940 39.000 -0.014 0.000 1.209 176 F HN -0.027 nan 8.300 nan 0.000 0.462 177 D N 2.734 123.220 120.400 0.144 0.000 2.473 177 D HA 0.372 5.015 4.640 0.004 0.000 0.253 177 D C -1.307 174.991 176.300 -0.002 0.000 1.233 177 D CA -0.228 53.802 54.000 0.050 0.000 0.908 177 D CB 0.934 41.752 40.800 0.030 0.000 1.170 177 D HN 0.225 nan 8.370 nan 0.000 0.558 178 I N 2.641 123.148 120.570 -0.105 0.000 2.377 178 I HA 0.375 4.547 4.170 0.004 0.000 0.293 178 I C 0.738 176.744 176.117 -0.184 0.000 0.987 178 I CA -0.696 60.460 61.300 -0.241 0.000 1.185 178 I CB 0.989 38.589 38.000 -0.666 0.000 1.341 178 I HN 0.351 nan 8.210 nan 0.000 0.455 179 S N 6.805 122.447 115.700 -0.096 0.000 2.715 179 S HA 0.636 5.109 4.470 0.004 0.000 0.307 179 S C -1.988 172.619 174.600 0.011 0.000 1.119 179 S CA -1.209 56.978 58.200 -0.021 0.000 0.937 179 S CB 2.100 65.301 63.200 0.003 0.000 1.150 179 S HN 0.465 nan 8.310 nan 0.000 0.521 180 P HA -0.077 nan 4.420 nan 0.000 0.219 180 P C 0.249 177.574 177.300 0.042 0.000 1.146 180 P CA 1.557 64.690 63.100 0.056 0.000 0.808 180 P CB -0.180 31.547 31.700 0.045 0.000 0.779 181 D N -1.399 119.022 120.400 0.034 0.000 2.540 181 D HA 0.094 4.736 4.640 0.004 0.000 0.229 181 D C 0.001 176.331 176.300 0.051 0.000 1.250 181 D CA -0.266 53.756 54.000 0.038 0.000 0.817 181 D CB 0.237 41.055 40.800 0.030 0.000 1.060 181 D HN 0.183 nan 8.370 nan 0.000 0.508 182 S N -0.804 114.923 115.700 0.045 0.000 2.595 182 S HA 0.582 5.055 4.470 0.004 0.000 0.270 182 S C -0.909 173.711 174.600 0.034 0.000 1.145 182 S CA -0.511 57.730 58.200 0.067 0.000 0.825 182 S CB 1.650 64.908 63.200 0.098 0.000 1.107 182 S HN 0.452 nan 8.310 nan 0.000 0.461 183 V N -1.158 118.785 119.914 0.050 0.000 2.914 183 V HA 0.952 5.074 4.120 0.004 0.000 0.314 183 V C -0.809 175.329 176.094 0.074 0.000 1.084 183 V CA -0.805 61.516 62.300 0.035 0.000 0.963 183 V CB 1.590 33.429 31.823 0.027 0.000 1.025 183 V HN 1.304 nan 8.190 nan 0.000 0.432 184 K N 2.950 123.403 120.400 0.087 0.000 2.525 184 K HA 0.728 5.050 4.320 0.004 0.000 0.254 184 K C -1.294 175.369 176.600 0.106 0.000 0.934 184 K CA -0.809 55.536 56.287 0.095 0.000 0.802 184 K CB 2.258 34.795 32.500 0.062 0.000 1.295 184 K HN 1.010 nan 8.250 nan 0.000 0.433 185 I N -0.335 120.290 120.570 0.091 0.000 2.648 185 I HA 0.540 4.713 4.170 0.004 0.000 0.304 185 I C -0.710 175.382 176.117 -0.042 0.000 1.009 185 I CA -0.689 60.601 61.300 -0.018 0.000 1.114 185 I CB 1.985 39.976 38.000 -0.014 0.000 1.293 185 I HN 0.460 nan 8.210 nan 0.000 0.449 186 E N 3.727 123.833 120.200 -0.157 0.000 2.176 186 E HA 0.463 4.815 4.350 0.004 0.000 0.267 186 E C -0.877 175.653 176.600 -0.116 0.000 0.893 186 E CA -0.576 55.759 56.400 -0.109 0.000 0.761 186 E CB 2.448 32.081 29.700 -0.113 0.000 1.133 186 E HN 0.855 nan 8.360 nan 0.000 0.409 187 T N -1.870 112.654 114.554 -0.049 0.000 2.883 187 T HA 0.513 4.866 4.350 0.004 0.000 0.296 187 T C 0.804 175.485 174.700 -0.031 0.000 1.117 187 T CA -0.298 61.775 62.100 -0.045 0.000 1.006 187 T CB 1.699 70.570 68.868 0.006 0.000 1.191 187 T HN 0.289 nan 8.240 nan 0.000 0.508 188 A N 1.118 123.914 122.820 -0.040 0.000 2.070 188 A HA 0.005 4.328 4.320 0.004 0.000 0.220 188 A C 1.741 179.317 177.584 -0.013 0.000 1.159 188 A CA 1.446 53.464 52.037 -0.032 0.000 0.656 188 A CB -1.131 17.846 19.000 -0.039 0.000 0.800 188 A HN 0.913 nan 8.150 nan 0.000 0.453 189 N N -0.943 117.764 118.700 0.012 0.000 2.322 189 N HA 0.389 5.132 4.740 0.004 0.000 0.194 189 N C 0.392 175.937 175.510 0.058 0.000 1.126 189 N CA 0.288 53.364 53.050 0.042 0.000 0.845 189 N CB 0.402 38.927 38.487 0.063 0.000 0.976 189 N HN 0.595 nan 8.380 nan 0.000 0.475 190 G N 0.146 108.950 108.800 0.006 0.000 2.357 190 G HA2 -0.051 3.912 3.960 0.004 0.000 0.643 190 G HA3 -0.051 3.912 3.960 0.004 0.000 0.643 190 G C -0.973 173.798 174.900 -0.214 0.000 1.358 190 G CA -0.722 44.300 45.100 -0.129 0.000 0.986 190 G HN 0.121 nan 8.290 nan 0.000 0.620 191 S N -0.795 114.673 115.700 -0.388 0.000 2.638 191 S HA 0.920 5.392 4.470 0.004 0.000 0.298 191 S C -0.928 173.281 174.600 -0.651 0.000 1.111 191 S CA -0.704 57.313 58.200 -0.305 0.000 1.027 191 S CB 1.958 65.072 63.200 -0.144 0.000 1.064 191 S HN 1.133 nan 8.310 nan 0.000 0.525 192 Y N -0.262 120.057 120.300 0.032 0.000 2.534 192 Y HA 0.613 5.165 4.550 0.004 0.000 0.345 192 Y C 0.342 176.292 175.900 0.083 0.000 1.031 192 Y CA -0.761 57.391 58.100 0.087 0.000 1.022 192 Y CB 2.423 40.938 38.460 0.092 0.000 1.292 192 Y HN 0.986 nan 8.280 nan 0.000 0.459 193 T N -0.578 114.126 114.554 0.250 0.000 2.924 193 T HA 1.012 5.365 4.350 0.004 0.000 0.291 193 T C -0.622 174.092 174.700 0.024 0.000 1.045 193 T CA -0.577 61.625 62.100 0.169 0.000 1.015 193 T CB 2.149 71.151 68.868 0.222 0.000 1.103 193 T HN 1.126 nan 8.240 nan 0.000 0.496 194 A N 0.754 123.542 122.820 -0.054 0.000 2.564 194 A HA 0.660 4.983 4.320 0.004 0.000 0.291 194 A C -0.171 177.401 177.584 -0.020 0.000 1.102 194 A CA -0.658 51.225 52.037 -0.257 0.000 0.660 194 A CB 0.631 19.587 19.000 -0.073 0.000 1.283 194 A HN 0.689 nan 8.150 nan 0.000 0.430 195 D N 0.257 120.662 120.400 0.008 0.000 2.213 195 D HA 0.121 4.763 4.640 0.004 0.000 0.205 195 D C 0.026 176.352 176.300 0.044 0.000 0.961 195 D CA 1.304 55.356 54.000 0.086 0.000 0.853 195 D CB 0.281 41.145 40.800 0.106 0.000 0.967 195 D HN 0.327 nan 8.370 nan 0.000 0.496 196 K N 0.217 120.630 120.400 0.021 0.000 2.477 196 K HA 0.509 4.831 4.320 0.004 0.000 0.255 196 K C -1.060 175.542 176.600 0.004 0.000 0.952 196 K CA -0.927 55.368 56.287 0.013 0.000 0.826 196 K CB 2.944 35.450 32.500 0.011 0.000 1.331 196 K HN -0.081 nan 8.250 nan 0.000 0.437 197 L N 1.936 123.160 121.223 0.001 0.000 2.386 197 L HA 0.593 4.936 4.340 0.004 0.000 0.271 197 L C -1.361 175.503 176.870 -0.009 0.000 0.993 197 L CA -0.478 54.362 54.840 0.000 0.000 0.819 197 L CB 1.463 43.523 42.059 0.001 0.000 1.294 197 L HN 0.596 nan 8.230 nan 0.000 0.414 198 I N 5.136 125.700 120.570 -0.010 0.000 2.436 198 I HA 0.476 4.649 4.170 0.004 0.000 0.289 198 I C -0.989 175.128 176.117 0.000 0.000 1.010 198 I CA -0.894 60.399 61.300 -0.012 0.000 1.098 198 I CB 2.089 40.075 38.000 -0.023 0.000 1.266 198 I HN 0.258 nan 8.210 nan 0.000 0.434 199 V N 5.681 125.593 119.914 -0.004 0.000 2.357 199 V HA 0.560 4.683 4.120 0.004 0.000 0.284 199 V C -0.062 176.064 176.094 0.053 0.000 1.018 199 V CA -0.217 62.091 62.300 0.014 0.000 0.841 199 V CB 1.193 32.973 31.823 -0.072 0.000 0.991 199 V HN 0.920 nan 8.190 nan 0.000 0.437 203 A N -0.607 122.347 122.820 0.223 0.000 2.024 203 A HA 0.033 4.355 4.320 0.004 0.000 0.220 203 A C 1.863 179.385 177.584 -0.102 0.000 1.164 203 A CA 1.818 53.820 52.037 -0.058 0.000 0.643 203 A CB -0.727 18.045 19.000 -0.380 0.000 0.806 203 A HN 0.581 nan 8.150 nan 0.000 0.451 204 W N 0.095 121.466 121.300 0.120 0.000 3.077 204 W HA 0.000 4.662 4.660 0.004 0.000 0.245 204 W C 1.405 177.983 176.519 0.099 0.000 1.316 204 W CA 0.478 57.886 57.345 0.105 0.000 1.537 204 W CB -0.690 28.837 29.460 0.110 0.000 1.131 204 W HN 0.590 nan 8.180 nan 0.000 0.695 205 N N 0.406 119.260 118.700 0.258 0.000 2.309 205 N HA -0.158 4.585 4.740 0.004 0.000 0.182 205 N C 2.005 177.584 175.510 0.115 0.000 1.018 205 N CA 1.631 54.787 53.050 0.176 0.000 0.876 205 N CB -0.103 38.464 38.487 0.134 0.000 0.972 205 N HN -0.071 nan 8.380 nan 0.000 0.434 206 S N 0.251 115.997 115.700 0.076 0.000 2.515 206 S HA 0.010 4.482 4.470 0.004 0.000 0.231 206 S C 1.418 176.044 174.600 0.044 0.000 0.987 206 S CA 0.696 58.915 58.200 0.031 0.000 0.936 206 S CB 0.112 63.299 63.200 -0.022 0.000 0.766 206 S HN 0.258 nan 8.310 nan 0.000 0.528 207 K N -0.343 120.112 120.400 0.091 0.000 2.387 207 K HA 0.340 4.662 4.320 0.004 0.000 0.197 207 K C 0.699 177.388 176.600 0.149 0.000 1.127 207 K CA -0.075 56.279 56.287 0.111 0.000 0.950 207 K CB 0.176 32.759 32.500 0.137 0.000 1.017 207 K HN 0.206 nan 8.250 nan 0.000 0.519 208 L N 1.126 122.467 121.223 0.198 0.000 2.640 208 L HA 0.197 4.539 4.340 0.004 0.000 0.230 208 L C 1.611 178.615 176.870 0.223 0.000 1.123 208 L CA 0.777 55.754 54.840 0.228 0.000 0.900 208 L CB -0.456 41.778 42.059 0.292 0.000 1.146 208 L HN 0.132 nan 8.230 nan 0.000 0.484 209 L N 0.036 121.347 121.223 0.146 0.000 2.275 209 L HA -0.140 4.203 4.340 0.004 0.000 0.215 209 L C 2.444 179.368 176.870 0.090 0.000 1.119 209 L CA 1.073 55.965 54.840 0.086 0.000 0.790 209 L CB -0.257 41.827 42.059 0.042 0.000 0.919 209 L HN 0.379 nan 8.230 nan 0.000 0.443 210 S N -1.071 114.691 115.700 0.103 0.000 2.474 210 S HA -0.116 4.357 4.470 0.004 0.000 0.235 210 S C 1.761 176.437 174.600 0.126 0.000 0.997 210 S CA 0.521 58.779 58.200 0.096 0.000 0.949 210 S CB -0.187 63.062 63.200 0.081 0.000 0.766 210 S HN 0.284 nan 8.310 nan 0.000 0.517 211 K N 0.988 121.494 120.400 0.177 0.000 2.504 211 K HA 0.250 4.573 4.320 0.004 0.000 0.195 211 K C 0.940 177.678 176.600 0.230 0.000 1.036 211 K CA 0.405 56.833 56.287 0.235 0.000 0.984 211 K CB -0.304 32.420 32.500 0.374 0.000 0.788 211 K HN 0.479 nan 8.250 nan 0.000 0.488 212 L N 0.530 121.845 121.223 0.153 0.000 2.965 212 L HA 0.177 4.519 4.340 0.004 0.000 0.254 212 L C 0.347 177.373 176.870 0.260 0.000 1.220 212 L CA -0.165 54.760 54.840 0.141 0.000 1.023 212 L CB -0.313 41.777 42.059 0.051 0.000 1.355 212 L HN 0.292 nan 8.230 nan 0.000 0.545 213 N N 0.927 119.732 118.700 0.175 0.000 2.741 213 N HA -0.192 4.551 4.740 0.004 0.000 0.250 213 N C -0.487 175.095 175.510 0.121 0.000 1.115 213 N CA 0.101 53.242 53.050 0.150 0.000 0.724 213 N CB -0.490 38.100 38.487 0.172 0.000 1.090 213 N HN 0.311 nan 8.380 nan 0.000 0.558 214 L N 0.446 121.717 121.223 0.081 0.000 2.331 214 L HA 0.426 4.768 4.340 0.004 0.000 0.275 214 L C -0.126 176.750 176.870 0.010 0.000 1.022 214 L CA -0.638 54.202 54.840 -0.000 0.000 0.812 214 L CB 1.603 43.618 42.059 -0.074 0.000 1.257 214 L HN 0.033 nan 8.230 nan 0.000 0.435 215 D N 3.732 124.129 120.400 -0.005 0.000 2.389 215 D HA 0.473 5.115 4.640 0.004 0.000 0.256 215 D C -1.066 175.230 176.300 -0.007 0.000 1.239 215 D CA -0.118 53.884 54.000 0.004 0.000 0.925 215 D CB 0.728 41.533 40.800 0.009 0.000 1.145 215 D HN 0.259 nan 8.370 nan 0.000 0.542 216 I N 3.468 124.035 120.570 -0.006 0.000 2.499 216 I HA 0.323 4.496 4.170 0.004 0.000 0.288 216 I C -2.219 173.898 176.117 0.000 0.000 1.048 216 I CA -2.274 59.021 61.300 -0.008 0.000 1.062 216 I CB 2.435 40.424 38.000 -0.019 0.000 1.238 216 I HN 0.069 nan 8.210 nan 0.000 0.426 217 P HA 0.255 nan 4.420 nan 0.000 0.265 217 P C -1.155 176.152 177.300 0.011 0.000 1.222 217 P CA 0.244 63.347 63.100 0.006 0.000 0.767 217 P CB 0.265 31.970 31.700 0.009 0.000 0.801 218 L N 3.318 124.546 121.223 0.008 0.000 2.439 218 L HA 0.410 4.753 4.340 0.004 0.000 0.270 218 L C -0.231 176.638 176.870 -0.001 0.000 0.972 218 L CA -0.775 54.075 54.840 0.016 0.000 0.836 218 L CB 2.372 44.441 42.059 0.016 0.000 1.255 218 L HN 0.187 nan 8.230 nan 0.000 0.404 219 Q N 5.264 125.076 119.800 0.020 0.000 2.348 219 Q HA 0.506 4.849 4.340 0.004 0.000 0.265 219 Q C -2.668 173.292 176.000 -0.067 0.000 0.998 219 Q CA -1.734 54.031 55.803 -0.063 0.000 0.831 219 Q CB 2.243 30.935 28.738 -0.078 0.000 1.251 219 Q HN 0.167 nan 8.270 nan 0.000 0.456 220 P HA 0.205 nan 4.420 nan 0.000 0.279 220 P C -1.442 175.685 177.300 -0.287 0.000 1.239 220 P CA 0.009 63.031 63.100 -0.130 0.000 0.789 220 P CB 0.513 32.099 31.700 -0.190 0.000 0.933 221 Y N 0.493 120.720 120.300 -0.121 0.000 2.477 221 Y HA 0.442 4.994 4.550 0.005 0.000 0.347 221 Y C 0.761 176.498 175.900 -0.271 0.000 0.981 221 Y CA -0.908 57.060 58.100 -0.219 0.000 1.033 221 Y CB 2.149 40.454 38.460 -0.259 0.000 1.245 221 Y HN 0.158 nan 8.280 nan 0.000 0.455 222 R N 2.997 123.400 120.500 -0.162 0.000 2.234 222 R HA 0.297 4.639 4.340 0.004 0.000 0.324 222 R C -1.228 174.900 176.300 -0.287 0.000 1.054 222 R CA -0.282 55.702 56.100 -0.192 0.000 0.912 222 R CB 0.444 30.622 30.300 -0.202 0.000 1.030 222 R HN 0.601 nan 8.270 nan 0.000 0.455 223 Q N 4.564 124.198 119.800 -0.276 0.000 2.320 223 Q HA 0.216 4.558 4.340 0.004 0.000 0.268 223 Q C -0.502 175.441 176.000 -0.096 0.000 1.023 223 Q CA -0.651 54.950 55.803 -0.336 0.000 0.744 223 Q CB 1.947 30.226 28.738 -0.765 0.000 1.246 223 Q HN 0.593 nan 8.270 nan 0.000 0.462 224 V N 0.072 119.992 119.914 0.010 0.000 2.973 224 V HA 0.902 5.024 4.120 0.004 0.000 0.314 224 V C 0.165 176.394 176.094 0.225 0.000 1.066 224 V CA -0.688 61.726 62.300 0.189 0.000 1.021 224 V CB 1.720 33.723 31.823 0.299 0.000 1.076 224 V HN 0.461 nan 8.190 nan 0.000 0.462 225 V N -0.576 119.485 119.914 0.245 0.000 3.049 225 V HA 1.056 5.178 4.120 0.004 0.000 0.309 225 V C 0.031 176.119 176.094 -0.010 0.000 1.148 225 V CA 0.049 62.409 62.300 0.099 0.000 0.990 225 V CB 1.248 33.062 31.823 -0.016 0.000 1.039 225 V HN 1.554 nan 8.190 nan 0.000 0.430 226 G N 1.022 109.767 108.800 -0.091 0.000 2.571 226 G HA2 0.746 4.708 3.960 0.004 0.000 0.304 226 G HA3 0.746 4.708 3.960 0.004 0.000 0.304 226 G C -1.787 172.878 174.900 -0.392 0.000 1.314 226 G CA -0.722 44.160 45.100 -0.362 0.000 0.975 226 G HN 0.625 nan 8.290 nan 0.000 0.485 227 F N 0.458 120.098 119.950 -0.516 0.000 2.427 227 F HA 0.620 5.149 4.527 0.004 0.000 0.346 227 F C -0.408 175.100 175.800 -0.486 0.000 1.120 227 F CA -0.501 57.332 58.000 -0.278 0.000 1.033 227 F CB 1.925 40.807 39.000 -0.196 0.000 1.126 227 F HN 0.210 nan 8.300 nan 0.000 0.462 228 F N 0.960 120.947 119.950 0.063 0.000 2.520 228 F HA 0.342 4.872 4.527 0.004 0.000 0.322 228 F C 0.136 175.932 175.800 -0.006 0.000 1.103 228 F CA -1.258 56.747 58.000 0.009 0.000 0.926 228 F CB 1.529 40.505 39.000 -0.041 0.000 1.154 228 F HN 0.317 nan 8.300 nan 0.000 0.453 229 E N 1.764 122.059 120.200 0.157 0.000 2.465 229 E HA 0.282 4.635 4.350 0.004 0.000 0.260 229 E C -0.985 175.653 176.600 0.062 0.000 0.980 229 E CA 0.426 56.879 56.400 0.088 0.000 0.927 229 E CB 0.467 30.205 29.700 0.063 0.000 0.934 229 E HN 0.579 nan 8.360 nan 0.000 0.459 230 S N 2.996 118.717 115.700 0.036 0.000 2.661 230 S HA 0.228 4.701 4.470 0.004 0.000 0.285 230 S C -1.215 173.434 174.600 0.082 0.000 1.138 230 S CA -0.982 57.212 58.200 -0.009 0.000 0.855 230 S CB 1.163 64.295 63.200 -0.113 0.000 1.136 230 S HN 0.619 nan 8.310 nan 0.000 0.484 231 D N 1.553 122.059 120.400 0.176 0.000 2.367 231 D HA 0.094 4.736 4.640 0.004 0.000 0.255 231 D C 0.893 177.286 176.300 0.155 0.000 1.300 231 D CA 0.030 54.127 54.000 0.162 0.000 0.959 231 D CB 0.366 41.269 40.800 0.172 0.000 1.064 231 D HN 0.348 nan 8.370 nan 0.000 0.509 232 E N 1.617 121.872 120.200 0.090 0.000 2.267 232 E HA -0.162 4.190 4.350 0.004 0.000 0.197 232 E C 1.679 178.299 176.600 0.033 0.000 0.998 232 E CA 0.752 57.192 56.400 0.067 0.000 0.830 232 E CB -0.093 29.641 29.700 0.057 0.000 0.751 232 E HN 0.592 nan 8.360 nan 0.000 0.491 233 S N -0.214 115.495 115.700 0.014 0.000 2.555 233 S HA 0.009 4.481 4.470 0.004 0.000 0.230 233 S C 1.571 176.139 174.600 -0.054 0.000 0.978 233 S CA 0.570 58.765 58.200 -0.008 0.000 0.934 233 S CB 0.164 63.360 63.200 -0.008 0.000 0.766 233 S HN 0.146 nan 8.310 nan 0.000 0.533 234 K N -0.837 119.483 120.400 -0.133 0.000 2.424 234 K HA 0.248 4.570 4.320 0.004 0.000 0.200 234 K C 0.378 176.675 176.600 -0.505 0.000 1.279 234 K CA 0.306 56.384 56.287 -0.348 0.000 0.918 234 K CB 0.190 32.298 32.500 -0.653 0.000 1.287 234 K HN 0.403 nan 8.250 nan 0.000 0.502 235 Y N 0.992 121.154 120.300 -0.231 0.000 2.485 235 Y HA 0.249 4.802 4.550 0.005 0.000 0.260 235 Y C 0.767 176.574 175.900 -0.155 0.000 1.173 235 Y CA -0.427 57.375 58.100 -0.497 0.000 1.252 235 Y CB 0.855 38.943 38.460 -0.622 0.000 1.123 235 Y HN -0.131 nan 8.280 nan 0.000 0.524 236 S N 0.686 116.425 115.700 0.065 0.000 2.584 236 S HA 0.004 4.476 4.470 0.004 0.000 0.273 236 S C 1.330 175.981 174.600 0.085 0.000 1.311 236 S CA -0.375 57.863 58.200 0.064 0.000 1.034 236 S CB 0.666 63.905 63.200 0.065 0.000 0.939 236 S HN 0.543 nan 8.310 nan 0.000 0.513 237 N N 2.660 121.356 118.700 -0.007 0.000 2.289 237 N HA -0.112 4.630 4.740 0.004 0.000 0.184 237 N C 0.825 176.404 175.510 0.115 0.000 1.016 237 N CA 1.721 54.782 53.050 0.017 0.000 0.872 237 N CB -0.140 38.322 38.487 -0.042 0.000 0.973 237 N HN 0.612 nan 8.380 nan 0.000 0.433 238 D N -0.216 120.250 120.400 0.110 0.000 2.218 238 D HA -0.111 4.532 4.640 0.004 0.000 0.204 238 D C 0.880 177.240 176.300 0.100 0.000 0.976 238 D CA 0.665 54.730 54.000 0.108 0.000 0.853 238 D CB 0.002 40.858 40.800 0.093 0.000 0.939 238 D HN 0.379 nan 8.370 nan 0.000 0.481 239 I N 0.807 121.440 120.570 0.106 0.000 3.889 239 I HA 0.000 4.173 4.170 0.004 0.000 0.332 239 I C -0.687 175.518 176.117 0.146 0.000 1.493 239 I CA 0.004 61.365 61.300 0.103 0.000 1.158 239 I CB -0.200 37.846 38.000 0.078 0.000 1.117 239 I HN -0.229 nan 8.210 nan 0.000 0.411 240 D N 0.428 120.926 120.400 0.163 0.000 2.772 240 D HA -0.310 4.332 4.640 0.004 0.000 0.233 240 D C 0.074 176.516 176.300 0.237 0.000 1.143 240 D CA 0.734 54.851 54.000 0.195 0.000 0.700 240 D CB -1.764 39.147 40.800 0.184 0.000 1.076 240 D HN 0.337 nan 8.370 nan 0.000 0.430 241 F N 1.295 121.302 119.950 0.095 0.000 2.484 241 F HA 0.314 4.844 4.527 0.005 0.000 0.360 241 F C -1.677 174.129 175.800 0.010 0.000 1.101 241 F CA -1.202 56.827 58.000 0.048 0.000 1.251 241 F CB 0.890 39.912 39.000 0.037 0.000 1.132 241 F HN -0.148 nan 8.300 nan 0.000 0.570 242 P HA 0.291 nan 4.420 nan 0.000 0.281 242 P C -0.630 176.612 177.300 -0.098 0.000 1.281 242 P CA -0.394 62.537 63.100 -0.282 0.000 0.811 242 P CB 1.146 32.611 31.700 -0.392 0.000 1.154 243 G N -0.390 108.385 108.800 -0.041 0.000 2.562 243 G HA2 0.593 4.556 3.960 0.004 0.000 0.275 243 G HA3 0.593 4.556 3.960 0.004 0.000 0.275 243 G C -0.868 173.965 174.900 -0.111 0.000 1.196 243 G CA -0.499 44.492 45.100 -0.182 0.000 0.908 243 G HN 0.601 nan 8.290 nan 0.000 0.524 247 E N 1.172 121.413 120.200 0.067 0.000 2.191 247 E HA 0.749 5.102 4.350 0.004 0.000 0.263 247 E C -0.649 176.074 176.600 0.206 0.000 0.881 247 E CA -0.675 55.802 56.400 0.129 0.000 0.757 247 E CB 2.063 31.839 29.700 0.127 0.000 1.147 247 E HN 1.433 nan 8.360 nan 0.000 0.414 248 V N 1.452 121.530 119.914 0.274 0.000 3.166 248 V HA 0.565 4.688 4.120 0.004 0.000 0.317 248 V C -2.075 174.184 176.094 0.275 0.000 1.136 248 V CA -1.872 60.627 62.300 0.331 0.000 1.035 248 V CB 0.958 33.020 31.823 0.398 0.000 1.110 248 V HN 0.575 nan 8.190 nan 0.000 0.450 249 P HA -0.135 nan 4.420 nan 0.000 0.216 249 P C 0.840 178.256 177.300 0.193 0.000 1.157 249 P CA 1.784 65.004 63.100 0.200 0.000 0.880 249 P CB -0.037 31.780 31.700 0.194 0.000 0.791 250 N N -0.860 117.988 118.700 0.247 0.000 2.314 250 N HA 0.216 4.959 4.740 0.004 0.000 0.200 250 N C 0.978 176.681 175.510 0.321 0.000 1.135 250 N CA 0.886 54.085 53.050 0.248 0.000 0.835 250 N CB 0.631 39.255 38.487 0.228 0.000 0.989 250 N HN 0.201 nan 8.380 nan 0.000 0.478 251 G N 0.055 109.032 108.800 0.295 0.000 2.346 251 G HA2 0.035 3.998 3.960 0.004 0.000 0.294 251 G HA3 0.035 3.998 3.960 0.004 0.000 0.294 251 G C -1.560 173.468 174.900 0.213 0.000 1.294 251 G CA -0.949 44.299 45.100 0.247 0.000 0.962 251 G HN 0.039 nan 8.290 nan 0.000 0.508 252 I N 0.523 121.132 120.570 0.065 0.000 2.412 252 I HA 0.578 4.751 4.170 0.004 0.000 0.296 252 I C -0.655 175.426 176.117 -0.060 0.000 0.987 252 I CA -0.695 60.605 61.300 0.000 0.000 1.180 252 I CB 1.525 39.450 38.000 -0.125 0.000 1.340 252 I HN 0.477 nan 8.210 nan 0.000 0.455 253 Y N 5.050 125.319 120.300 -0.051 0.000 2.536 253 Y HA 0.558 5.110 4.550 0.004 0.000 0.347 253 Y C -0.635 175.132 175.900 -0.221 0.000 1.000 253 Y CA -0.742 57.235 58.100 -0.206 0.000 1.051 253 Y CB 2.050 40.086 38.460 -0.708 0.000 1.259 253 Y HN 0.432 nan 8.280 nan 0.000 0.468 254 Y N -0.920 119.248 120.300 -0.220 0.000 2.553 254 Y HA 0.988 5.540 4.550 0.004 0.000 0.347 254 Y C -0.505 174.910 175.900 -0.809 0.000 1.019 254 Y CA -1.643 56.128 58.100 -0.549 0.000 1.032 254 Y CB 1.700 39.855 38.460 -0.507 0.000 1.284 254 Y HN 0.715 nan 8.280 nan 0.000 0.466 255 G N 1.073 108.875 108.800 -1.664 0.000 2.649 255 G HA2 0.673 4.636 3.960 0.004 0.000 0.290 255 G HA3 0.673 4.636 3.960 0.004 0.000 0.290 255 G C -2.418 171.664 174.900 -1.364 0.000 1.426 255 G CA -1.137 43.100 45.100 -1.439 0.000 0.794 255 G HN 0.553 nan 8.290 nan 0.000 0.483 256 F N 0.532 120.297 119.950 -0.308 0.000 2.576 256 F HA 0.601 5.131 4.527 0.005 0.000 0.313 256 F C -1.991 173.843 175.800 0.055 0.000 1.078 256 F CA -1.847 56.110 58.000 -0.072 0.000 0.921 256 F CB 2.998 42.002 39.000 0.006 0.000 1.232 256 F HN 0.237 nan 8.300 nan 0.000 0.459 257 P HA 0.030 nan 4.420 nan 0.000 0.274 257 P C -0.494 176.676 177.300 -0.217 0.000 1.256 257 P CA -0.308 62.853 63.100 0.103 0.000 0.795 257 P CB 1.246 32.979 31.700 0.054 0.000 1.038 258 S N 0.678 116.324 115.700 -0.089 0.000 2.510 258 S HA 0.260 4.732 4.470 0.004 0.000 0.279 258 S C -0.779 173.744 174.600 -0.129 0.000 1.284 258 S CA -0.408 57.775 58.200 -0.028 0.000 1.059 258 S CB -1.187 62.048 63.200 0.058 0.000 0.901 258 S HN 0.195 nan 8.310 nan 0.000 0.491 259 F N 3.174 123.240 119.950 0.192 0.000 2.411 259 F HA 0.502 5.031 4.527 0.004 0.000 0.352 259 F C 1.479 177.345 175.800 0.110 0.000 1.123 259 F CA -0.057 58.042 58.000 0.165 0.000 1.044 259 F CB 1.416 40.540 39.000 0.207 0.000 1.135 259 F HN 0.865 nan 8.300 nan 0.000 0.461 260 G N 2.156 111.109 108.800 0.254 0.000 2.283 260 G HA2 -0.055 3.907 3.960 0.004 0.000 0.280 260 G HA3 -0.055 3.907 3.960 0.004 0.000 0.280 260 G C 1.057 176.023 174.900 0.111 0.000 1.029 260 G CA 0.500 45.689 45.100 0.149 0.000 0.840 260 G HN 1.760 nan 8.290 nan 0.000 0.505 261 G N -2.704 106.163 108.800 0.112 0.000 2.153 261 G HA2 -0.276 3.686 3.960 0.004 0.000 0.252 261 G HA3 -0.276 3.686 3.960 0.004 0.000 0.252 261 G C 1.315 176.267 174.900 0.087 0.000 0.994 261 G CA 0.851 46.002 45.100 0.086 0.000 0.698 261 G HN 1.387 nan 8.290 nan 0.000 0.521 262 C N 0.599 119.972 119.300 0.122 0.000 2.562 262 C HA 0.560 5.022 4.460 0.004 0.000 0.266 262 C C 1.853 176.948 174.990 0.175 0.000 1.382 262 C CA 0.934 60.014 59.018 0.105 0.000 1.742 262 C CB -1.451 26.345 27.740 0.093 0.000 1.812 262 C HN 2.102 nan 8.230 nan 0.000 0.559 263 G N 0.357 109.267 108.800 0.184 0.000 2.697 263 G HA2 -0.059 3.903 3.960 0.004 0.000 0.686 263 G HA3 -0.059 3.903 3.960 0.004 0.000 0.686 263 G C -0.753 174.271 174.900 0.206 0.000 1.179 263 G CA -0.564 44.650 45.100 0.189 0.000 0.765 263 G HN 0.404 nan 8.290 nan 0.000 0.649 264 L N 0.844 122.136 121.223 0.116 0.000 2.453 264 L HA 0.619 4.962 4.340 0.004 0.000 0.272 264 L C 0.755 177.681 176.870 0.092 0.000 1.182 264 L CA -0.233 54.660 54.840 0.087 0.000 0.858 264 L CB 0.459 42.491 42.059 -0.045 0.000 1.120 264 L HN 0.720 nan 8.230 nan 0.000 0.474 265 K N 5.113 125.511 120.400 -0.003 0.000 2.182 265 K HA 0.560 4.883 4.320 0.004 0.000 0.262 265 K C -1.607 174.967 176.600 -0.042 0.000 0.957 265 K CA -0.785 55.336 56.287 -0.278 0.000 0.842 265 K CB 1.547 33.590 32.500 -0.761 0.000 1.099 265 K HN 0.575 nan 8.250 nan 0.000 0.438 266 L N 2.152 123.344 121.223 -0.052 0.000 2.388 266 L HA 0.741 5.084 4.340 0.004 0.000 0.264 266 L C -1.037 175.701 176.870 -0.219 0.000 0.998 266 L CA -0.101 54.673 54.840 -0.109 0.000 0.817 266 L CB 2.357 44.426 42.059 0.016 0.000 1.338 266 L HN 0.764 nan 8.230 nan 0.000 0.414 267 G N 1.451 109.893 108.800 -0.596 0.000 2.667 267 G HA2 0.414 4.377 3.960 0.004 0.000 0.298 267 G HA3 0.414 4.377 3.960 0.004 0.000 0.298 267 G C -2.387 172.255 174.900 -0.431 0.000 1.377 267 G CA -0.388 44.330 45.100 -0.637 0.000 0.964 267 G HN 0.448 nan 8.290 nan 0.000 0.493 268 Y N 1.707 121.870 120.300 -0.229 0.000 2.404 268 Y HA 0.390 4.943 4.550 0.004 0.000 0.344 268 Y C 1.048 176.900 175.900 -0.080 0.000 0.970 268 Y CA -1.166 56.716 58.100 -0.363 0.000 1.180 268 Y CB 1.214 39.547 38.460 -0.212 0.000 1.138 268 Y HN 0.758 nan 8.280 nan 0.000 0.510 269 H N 2.446 121.488 119.070 -0.047 0.000 2.372 269 H HA -0.033 4.526 4.556 0.005 0.000 0.301 269 H C 1.723 176.931 175.328 -0.201 0.000 1.065 269 H CA 2.354 58.434 56.048 0.053 0.000 1.364 269 H CB 0.362 30.178 29.762 0.091 0.000 1.406 269 H HN 0.644 nan 8.280 nan 0.000 0.521 270 T N -2.259 112.026 114.554 -0.448 0.000 3.113 270 T HA 0.021 4.374 4.350 0.004 0.000 0.256 270 T C 0.271 174.647 174.700 -0.539 0.000 1.131 270 T CA -0.064 61.743 62.100 -0.488 0.000 1.074 270 T CB -0.325 68.367 68.868 -0.293 0.000 0.944 270 T HN 0.151 nan 8.240 nan 0.000 0.516 271 F N 0.992 120.369 119.950 -0.955 0.000 2.532 271 F HA 0.730 5.259 4.527 0.004 0.000 0.321 271 F C -0.102 175.404 175.800 -0.490 0.000 1.089 271 F CA -0.758 56.826 58.000 -0.693 0.000 0.926 271 F CB 1.779 40.334 39.000 -0.741 0.000 1.168 271 F HN 0.226 nan 8.300 nan 0.000 0.459 272 G N 3.659 111.506 108.800 -1.587 0.000 2.547 272 G HA2 0.441 4.404 3.960 0.004 0.000 0.291 272 G HA3 0.441 4.404 3.960 0.004 0.000 0.291 272 G C -2.253 172.150 174.900 -0.829 0.000 1.471 272 G CA -0.972 43.447 45.100 -1.136 0.000 0.798 272 G HN 0.594 nan 8.290 nan 0.000 0.504 273 Q N 0.796 120.245 119.800 -0.584 0.000 2.267 273 Q HA 0.400 4.743 4.340 0.004 0.000 0.255 273 Q C 0.045 175.851 176.000 -0.323 0.000 0.923 273 Q CA -0.130 55.432 55.803 -0.400 0.000 0.925 273 Q CB 1.458 29.920 28.738 -0.459 0.000 1.195 273 Q HN 0.406 nan 8.270 nan 0.000 0.417 274 K N 2.816 122.996 120.400 -0.366 0.000 2.416 274 K HA 0.301 4.624 4.320 0.004 0.000 0.283 274 K C -0.264 176.141 176.600 -0.326 0.000 1.037 274 K CA 0.001 55.958 56.287 -0.550 0.000 0.995 274 K CB 0.074 32.298 32.500 -0.460 0.000 0.938 274 K HN 0.518 nan 8.250 nan 0.000 0.475 275 I N -1.979 118.404 120.570 -0.312 0.000 3.354 275 I HA 0.407 4.580 4.170 0.004 0.000 0.316 275 I C -0.993 175.011 176.117 -0.189 0.000 1.182 275 I CA -0.937 60.246 61.300 -0.195 0.000 0.942 275 I CB 1.588 39.497 38.000 -0.151 0.000 1.299 275 I HN 0.354 nan 8.210 nan 0.000 0.473 276 D N 2.104 122.419 120.400 -0.142 0.000 2.391 276 D HA 0.383 5.026 4.640 0.004 0.000 0.245 276 D C -2.014 174.176 176.300 -0.182 0.000 1.069 276 D CA -2.002 51.911 54.000 -0.146 0.000 0.831 276 D CB 2.721 43.474 40.800 -0.079 0.000 1.204 276 D HN 0.413 nan 8.370 nan 0.000 0.503 277 P HA -0.142 nan 4.420 nan 0.000 0.218 277 P C 0.457 177.657 177.300 -0.167 0.000 1.146 277 P CA 1.002 63.781 63.100 -0.535 0.000 0.813 277 P CB 0.575 31.431 31.700 -1.406 0.000 0.778 278 D N -0.969 119.431 120.400 0.000 0.000 2.348 278 D HA -0.009 4.633 4.640 0.004 0.000 0.211 278 D C 1.625 177.991 176.300 0.110 0.000 0.998 278 D CA 1.316 55.428 54.000 0.187 0.000 0.873 278 D CB 0.057 40.993 40.800 0.227 0.000 0.925 278 D HN 0.353 nan 8.370 nan 0.000 0.524 279 T N -2.072 112.507 114.554 0.042 0.000 3.043 279 T HA 0.195 4.547 4.350 0.004 0.000 0.272 279 T C 0.982 175.698 174.700 0.027 0.000 0.990 279 T CA -0.436 61.686 62.100 0.037 0.000 0.897 279 T CB 0.316 69.198 68.868 0.022 0.000 1.111 279 T HN 0.028 nan 8.240 nan 0.000 0.529 280 I N 2.629 123.204 120.570 0.009 0.000 2.880 280 I HA 0.063 4.236 4.170 0.004 0.000 0.296 280 I C 0.122 176.267 176.117 0.047 0.000 1.220 280 I CA 0.099 61.407 61.300 0.014 0.000 1.435 280 I CB 0.444 38.432 38.000 -0.021 0.000 1.339 280 I HN 0.290 nan 8.210 nan 0.000 0.583 281 N N 6.276 125.022 118.700 0.076 0.000 2.420 281 N HA 0.218 4.960 4.740 0.004 0.000 0.249 281 N C 0.162 175.727 175.510 0.092 0.000 1.033 281 N CA -0.666 52.429 53.050 0.076 0.000 0.944 281 N CB 0.539 39.071 38.487 0.075 0.000 1.113 281 N HN 0.562 nan 8.380 nan 0.000 0.502 282 R N 1.949 122.493 120.500 0.073 0.000 2.363 282 R HA 0.018 4.360 4.340 0.004 0.000 0.236 282 R C -0.264 176.100 176.300 0.107 0.000 0.966 282 R CA 0.178 56.331 56.100 0.088 0.000 1.100 282 R CB 0.029 30.366 30.300 0.062 0.000 1.125 282 R HN 0.638 nan 8.270 nan 0.000 0.514 283 E N 1.130 121.388 120.200 0.097 0.000 2.146 283 E HA 0.066 4.418 4.350 0.004 0.000 0.282 283 E C -1.120 175.570 176.600 0.149 0.000 0.989 283 E CA -0.589 55.877 56.400 0.110 0.000 0.799 283 E CB 0.641 30.377 29.700 0.059 0.000 1.088 283 E HN -0.052 nan 8.360 nan 0.000 0.397 284 F N 3.933 123.923 119.950 0.068 0.000 2.484 284 F HA 0.370 4.899 4.527 0.004 0.000 0.360 284 F C 1.254 177.098 175.800 0.073 0.000 1.101 284 F CA 1.456 59.506 58.000 0.084 0.000 1.251 284 F CB 0.862 39.903 39.000 0.068 0.000 1.132 284 F HN 0.702 nan 8.300 nan 0.000 0.570 285 G N 3.278 111.758 108.800 -0.533 0.000 2.194 285 G HA2 -0.286 3.676 3.960 0.004 0.000 0.236 285 G HA3 -0.286 3.676 3.960 0.004 0.000 0.236 285 G C 0.732 175.561 174.900 -0.118 0.000 0.987 285 G CA 0.345 45.301 45.100 -0.241 0.000 0.635 285 G HN 1.459 nan 8.290 nan 0.000 0.520 286 V N -2.691 117.149 119.914 -0.124 0.000 2.970 286 V HA 0.347 4.470 4.120 0.004 0.000 0.260 286 V C 1.066 176.954 176.094 -0.342 0.000 1.100 286 V CA 0.958 63.126 62.300 -0.220 0.000 1.122 286 V CB -0.770 30.878 31.823 -0.291 0.000 0.721 286 V HN 0.422 nan 8.190 nan 0.000 0.483 287 Y N 0.896 121.143 120.300 -0.087 0.000 2.393 287 Y HA 0.543 5.095 4.550 0.004 0.000 0.341 287 Y C -1.297 174.572 175.900 -0.053 0.000 0.988 287 Y CA -2.355 55.718 58.100 -0.045 0.000 1.078 287 Y CB 1.782 40.231 38.460 -0.019 0.000 1.203 287 Y HN -0.134 nan 8.280 nan 0.000 0.453 288 P HA -0.161 nan 4.420 nan 0.000 0.219 288 P C 0.281 177.632 177.300 0.085 0.000 1.146 288 P CA 1.499 64.643 63.100 0.074 0.000 0.808 288 P CB 0.484 32.222 31.700 0.062 0.000 0.779 289 E N 0.195 120.471 120.200 0.125 0.000 2.153 289 E HA -0.157 4.195 4.350 0.004 0.000 0.194 289 E C 1.731 178.409 176.600 0.130 0.000 0.988 289 E CA 1.040 57.517 56.400 0.129 0.000 0.811 289 E CB -0.827 28.981 29.700 0.180 0.000 0.746 289 E HN 0.247 nan 8.360 nan 0.000 0.466 290 D N 0.686 121.109 120.400 0.037 0.000 2.127 290 D HA -0.242 4.401 4.640 0.004 0.000 0.190 290 D C 1.876 178.195 176.300 0.030 0.000 1.000 290 D CA 1.639 55.549 54.000 -0.150 0.000 0.839 290 D CB -0.170 40.213 40.800 -0.696 0.000 0.955 290 D HN 0.339 nan 8.370 nan 0.000 0.446 291 E N -0.119 120.128 120.200 0.078 0.000 2.140 291 E HA -0.078 4.275 4.350 0.004 0.000 0.191 291 E C 2.007 178.760 176.600 0.256 0.000 0.973 291 E CA 0.830 57.432 56.400 0.337 0.000 0.829 291 E CB 0.164 30.071 29.700 0.344 0.000 0.781 291 E HN 0.229 nan 8.360 nan 0.000 0.466 292 S N 0.326 116.120 115.700 0.155 0.000 2.382 292 S HA -0.143 4.329 4.470 0.004 0.000 0.228 292 S C 1.633 176.287 174.600 0.089 0.000 1.027 292 S CA 1.388 59.652 58.200 0.107 0.000 0.991 292 S CB -0.609 62.633 63.200 0.069 0.000 0.823 292 S HN 0.304 nan 8.310 nan 0.000 0.469 293 N N 1.238 120.005 118.700 0.112 0.000 2.244 293 N HA 0.103 4.846 4.740 0.004 0.000 0.183 293 N C 1.674 177.251 175.510 0.112 0.000 1.016 293 N CA 1.153 54.245 53.050 0.071 0.000 0.866 293 N CB -0.281 38.274 38.487 0.114 0.000 0.980 293 N HN 0.385 nan 8.380 nan 0.000 0.430 294 L N 0.630 121.962 121.223 0.182 0.000 2.023 294 L HA -0.057 4.286 4.340 0.004 0.000 0.205 294 L C 2.299 179.159 176.870 -0.016 0.000 1.073 294 L CA 1.007 55.939 54.840 0.153 0.000 0.745 294 L CB -0.349 41.892 42.059 0.302 0.000 0.900 294 L HN 0.086 nan 8.230 nan 0.000 0.435 295 R N 0.200 120.683 120.500 -0.028 0.000 2.152 295 R HA -0.115 4.228 4.340 0.004 0.000 0.232 295 R C 2.391 178.636 176.300 -0.091 0.000 1.117 295 R CA 1.106 57.133 56.100 -0.120 0.000 0.981 295 R CB -0.449 29.830 30.300 -0.035 0.000 0.870 295 R HN 0.363 nan 8.270 nan 0.000 0.451 296 A N 0.819 123.615 122.820 -0.041 0.000 1.908 296 A HA -0.209 4.114 4.320 0.004 0.000 0.218 296 A C 1.917 179.447 177.584 -0.089 0.000 1.181 296 A CA 1.232 53.236 52.037 -0.056 0.000 0.627 296 A CB -0.529 18.458 19.000 -0.021 0.000 0.818 296 A HN 0.413 nan 8.150 nan 0.000 0.445 297 F N 0.251 120.032 119.950 -0.282 0.000 2.187 297 F HA 0.012 4.541 4.527 0.004 0.000 0.295 297 F C 1.861 177.552 175.800 -0.183 0.000 1.091 297 F CA 1.292 59.093 58.000 -0.332 0.000 1.308 297 F CB -0.171 38.273 39.000 -0.926 0.000 1.030 297 F HN 0.122 nan 8.300 nan 0.000 0.487 298 L N 0.856 122.038 121.223 -0.070 0.000 1.994 298 L HA -0.237 4.105 4.340 0.004 0.000 0.208 298 L C 2.615 179.314 176.870 -0.286 0.000 1.071 298 L CA 2.090 56.816 54.840 -0.191 0.000 0.745 298 L CB -1.214 40.676 42.059 -0.281 0.000 0.892 298 L HN 0.300 nan 8.230 nan 0.000 0.431 299 E N 0.168 120.217 120.200 -0.252 0.000 2.267 299 E HA -0.297 4.055 4.350 0.004 0.000 0.197 299 E C 1.847 178.259 176.600 -0.314 0.000 0.998 299 E CA 1.558 57.818 56.400 -0.234 0.000 0.830 299 E CB -0.151 29.442 29.700 -0.179 0.000 0.751 299 E HN 0.468 nan 8.360 nan 0.000 0.491 300 E N 0.025 119.951 120.200 -0.456 0.000 2.127 300 E HA 0.050 4.402 4.350 0.004 0.000 0.191 300 E C -0.241 175.815 176.600 -0.906 0.000 0.964 300 E CA 0.702 56.678 56.400 -0.706 0.000 0.832 300 E CB 0.128 29.284 29.700 -0.907 0.000 0.790 300 E HN 0.334 nan 8.360 nan 0.000 0.465 304 G N 1.080 109.906 108.800 0.043 0.000 2.744 304 G HA2 0.324 4.286 3.960 0.004 0.000 0.211 304 G HA3 0.324 4.286 3.960 0.004 0.000 0.211 304 G C 0.988 175.803 174.900 -0.140 0.000 1.143 304 G CA 0.832 46.002 45.100 0.118 0.000 0.788 304 G HN 0.572 nan 8.290 nan 0.000 0.534 305 A N 0.058 122.547 122.820 -0.551 0.000 2.701 305 A HA 0.376 4.699 4.320 0.004 0.000 0.297 305 A C 0.707 178.066 177.584 -0.375 0.000 1.197 305 A CA -0.477 51.149 52.037 -0.684 0.000 0.963 305 A CB -0.395 17.834 19.000 -1.285 0.000 1.175 305 A HN 0.321 nan 8.150 nan 0.000 0.531 306 N N 0.184 118.737 118.700 -0.246 0.000 2.389 306 N HA 0.221 4.964 4.740 0.004 0.000 0.260 306 N C 0.832 176.319 175.510 -0.039 0.000 1.191 306 N CA 0.089 53.009 53.050 -0.216 0.000 0.885 306 N CB 0.234 38.602 38.487 -0.198 0.000 1.162 306 N HN 0.451 nan 8.380 nan 0.000 0.512 307 G N 0.237 109.061 108.800 0.040 0.000 2.485 307 G HA2 -0.017 3.945 3.960 0.004 0.000 0.260 307 G HA3 -0.017 3.945 3.960 0.004 0.000 0.260 307 G C -0.285 174.729 174.900 0.190 0.000 1.459 307 G CA -0.371 44.785 45.100 0.093 0.000 1.060 307 G HN 0.424 nan 8.290 nan 0.000 0.546 308 E N -0.762 119.511 120.200 0.122 0.000 2.415 308 E HA 0.072 4.425 4.350 0.004 0.000 0.263 308 E C -0.171 176.466 176.600 0.063 0.000 0.995 308 E CA -0.589 55.868 56.400 0.095 0.000 0.915 308 E CB 0.463 30.189 29.700 0.044 0.000 0.951 308 E HN 0.250 nan 8.360 nan 0.000 0.449 309 L N 5.416 126.638 121.223 -0.001 0.000 2.500 309 L HA 0.026 4.369 4.340 0.004 0.000 0.272 309 L C 0.381 177.130 176.870 -0.202 0.000 1.149 309 L CA 0.824 55.502 54.840 -0.271 0.000 0.897 309 L CB 0.433 42.357 42.059 -0.225 0.000 1.178 309 L HN 0.616 nan 8.230 nan 0.000 0.473 310 K N 4.434 124.698 120.400 -0.226 0.000 2.284 310 K HA 0.176 4.499 4.320 0.004 0.000 0.198 310 K C 0.330 176.814 176.600 -0.195 0.000 1.048 310 K CA 0.309 56.508 56.287 -0.146 0.000 0.987 310 K CB 0.348 32.797 32.500 -0.085 0.000 0.800 310 K HN 0.636 nan 8.250 nan 0.000 0.486 311 R N -0.408 119.941 120.500 -0.251 0.000 2.687 311 R HA 0.321 4.663 4.340 0.004 0.000 0.265 311 R C -1.783 174.317 176.300 -0.334 0.000 1.048 311 R CA -0.558 55.381 56.100 -0.269 0.000 0.884 311 R CB 1.532 31.605 30.300 -0.380 0.000 1.258 311 R HN 0.136 nan 8.270 nan 0.000 0.469 312 G N 0.629 109.190 108.800 -0.399 0.000 2.605 312 G HA2 0.816 4.779 3.960 0.004 0.000 0.296 312 G HA3 0.816 4.779 3.960 0.004 0.000 0.296 312 G C -1.703 173.116 174.900 -0.136 0.000 1.304 312 G CA -0.267 44.422 45.100 -0.686 0.000 0.941 312 G HN 0.719 nan 8.290 nan 0.000 0.475 313 A N -0.384 122.464 122.820 0.046 0.000 2.594 313 A HA 0.790 5.112 4.320 0.004 0.000 0.295 313 A C -1.465 176.280 177.584 0.268 0.000 1.071 313 A CA -0.520 51.629 52.037 0.187 0.000 0.685 313 A CB 1.940 21.032 19.000 0.153 0.000 1.285 313 A HN 1.338 nan 8.150 nan 0.000 0.405 314 V N 0.593 120.667 119.914 0.266 0.000 2.540 314 V HA 0.669 4.791 4.120 0.004 0.000 0.302 314 V C -0.031 176.184 176.094 0.201 0.000 1.035 314 V CA -0.351 62.074 62.300 0.208 0.000 0.873 314 V CB 0.950 32.885 31.823 0.187 0.000 0.992 314 V HN 1.527 nan 8.190 nan 0.000 0.428 318 T N 3.369 118.077 114.554 0.258 0.000 2.892 318 T HA 0.449 4.801 4.350 0.004 0.000 0.311 318 T C -0.439 174.356 174.700 0.159 0.000 1.033 318 T CA -0.836 61.370 62.100 0.176 0.000 0.991 318 T CB 0.569 69.510 68.868 0.122 0.000 0.981 318 T HN 0.279 nan 8.240 nan 0.000 0.457 319 K N 2.272 122.790 120.400 0.197 0.000 2.118 319 K HA 0.623 4.945 4.320 0.004 0.000 0.267 319 K C 0.718 177.375 176.600 0.096 0.000 0.991 319 K CA -0.784 55.589 56.287 0.143 0.000 0.916 319 K CB 1.101 33.698 32.500 0.161 0.000 1.041 319 K HN 0.608 nan 8.250 nan 0.000 0.455 320 T N -1.320 113.273 114.554 0.066 0.000 2.936 320 T HA 0.288 4.640 4.350 0.004 0.000 0.282 320 T C 1.429 176.149 174.700 0.033 0.000 1.003 320 T CA -0.908 61.218 62.100 0.045 0.000 1.005 320 T CB 0.622 69.517 68.868 0.045 0.000 1.097 320 T HN 0.415 nan 8.240 nan 0.000 0.532 321 L N 0.585 121.822 121.223 0.024 0.000 2.083 321 L HA -0.020 4.322 4.340 0.004 0.000 0.209 321 L C 2.049 178.912 176.870 -0.012 0.000 1.083 321 L CA 1.606 56.454 54.840 0.013 0.000 0.752 321 L CB -0.560 41.507 42.059 0.015 0.000 0.899 321 L HN 0.816 nan 8.230 nan 0.000 0.433 322 D N -1.687 118.700 120.400 -0.021 0.000 2.349 322 D HA -0.075 4.568 4.640 0.004 0.000 0.214 322 D C 0.470 176.602 176.300 -0.280 0.000 1.063 322 D CA -0.087 53.859 54.000 -0.091 0.000 0.847 322 D CB -0.108 40.699 40.800 0.013 0.000 0.933 322 D HN 0.253 nan 8.370 nan 0.000 0.513 323 E N -0.391 119.729 120.200 -0.134 0.000 2.791 323 E HA -0.195 4.158 4.350 0.004 0.000 0.271 323 E C -0.550 176.043 176.600 -0.012 0.000 1.044 323 E CA 0.568 56.926 56.400 -0.070 0.000 0.814 323 E CB -1.363 28.283 29.700 -0.090 0.000 1.400 323 E HN 0.565 nan 8.360 nan 0.000 0.423 324 H N -0.770 118.418 119.070 0.197 0.000 2.533 324 H HA 0.351 4.909 4.556 0.004 0.000 0.343 324 H C 0.734 176.185 175.328 0.206 0.000 1.160 324 H CA -0.653 55.517 56.048 0.204 0.000 1.218 324 H CB 0.522 30.371 29.762 0.145 0.000 1.566 324 H HN -0.136 nan 8.280 nan 0.000 0.522 325 F N 0.574 120.672 119.950 0.246 0.000 2.472 325 F HA 0.191 4.721 4.527 0.004 0.000 0.312 325 F C 1.004 176.701 175.800 -0.172 0.000 1.256 325 F CA -0.439 57.360 58.000 -0.336 0.000 1.275 325 F CB -0.016 38.429 39.000 -0.925 0.000 1.228 325 F HN 0.245 nan 8.300 nan 0.000 0.567 326 I N 2.195 122.654 120.570 -0.185 0.000 2.439 326 I HA 0.359 4.531 4.170 0.004 0.000 0.283 326 I C -1.001 175.039 176.117 -0.128 0.000 1.023 326 I CA -0.026 61.225 61.300 -0.081 0.000 1.100 326 I CB 1.116 39.057 38.000 -0.098 0.000 1.238 326 I HN 0.299 nan 8.210 nan 0.000 0.445 327 I N 5.776 126.342 120.570 -0.007 0.000 2.503 327 I HA 0.465 4.637 4.170 0.004 0.000 0.282 327 I C -1.126 175.018 176.117 0.045 0.000 1.059 327 I CA -0.170 61.129 61.300 -0.001 0.000 1.081 327 I CB 1.550 39.533 38.000 -0.028 0.000 1.210 327 I HN 0.481 nan 8.210 nan 0.000 0.450 328 D N 4.664 125.076 120.400 0.020 0.000 2.769 328 D HA 0.438 5.081 4.640 0.004 0.000 0.309 328 D C -1.353 174.957 176.300 0.018 0.000 1.315 328 D CA -0.395 53.618 54.000 0.022 0.000 0.780 328 D CB 1.728 42.537 40.800 0.015 0.000 1.312 328 D HN 0.189 nan 8.370 nan 0.000 0.437 329 L N 1.301 122.540 121.223 0.026 0.000 2.421 329 L HA 0.264 4.606 4.340 0.004 0.000 0.263 329 L C 0.722 177.634 176.870 0.069 0.000 1.122 329 L CA -0.710 54.162 54.840 0.052 0.000 0.804 329 L CB 0.715 42.806 42.059 0.053 0.000 1.150 329 L HN 0.441 nan 8.230 nan 0.000 0.457 330 H N 4.598 123.675 119.070 0.011 0.000 2.929 330 H HA 0.042 4.600 4.556 0.004 0.000 0.317 330 H C -1.733 173.588 175.328 -0.012 0.000 1.031 330 H CA -1.715 54.342 56.048 0.014 0.000 1.466 330 H CB 1.349 31.152 29.762 0.069 0.000 1.482 330 H HN 0.331 nan 8.280 nan 0.000 0.561 331 P HA -0.172 nan 4.420 nan 0.000 0.218 331 P C 0.286 177.638 177.300 0.086 0.000 1.146 331 P CA 1.479 64.615 63.100 0.061 0.000 0.813 331 P CB 0.397 32.078 31.700 -0.031 0.000 0.778 332 E N -2.081 118.234 120.200 0.193 0.000 2.476 332 E HA 0.050 4.402 4.350 0.004 0.000 0.199 332 E C 0.158 176.337 176.600 -0.702 0.000 1.021 332 E CA 0.069 56.288 56.400 -0.302 0.000 0.907 332 E CB 0.135 29.553 29.700 -0.470 0.000 0.974 332 E HN 0.486 nan 8.360 nan 0.000 0.489 333 H N 0.160 119.214 119.070 -0.028 0.000 3.078 333 H HA 0.107 4.665 4.556 0.004 0.000 0.319 333 H C 0.527 175.854 175.328 -0.002 0.000 0.995 333 H CA -0.360 55.634 56.048 -0.090 0.000 1.417 333 H CB 1.671 31.278 29.762 -0.258 0.000 1.598 333 H HN 0.018 nan 8.280 nan 0.000 0.515 334 S N 1.773 117.527 115.700 0.090 0.000 2.507 334 S HA -0.163 4.309 4.470 0.004 0.000 0.235 334 S C 1.153 175.792 174.600 0.065 0.000 0.988 334 S CA 0.781 59.021 58.200 0.067 0.000 0.944 334 S CB -0.130 63.095 63.200 0.041 0.000 0.762 334 S HN 0.624 nan 8.310 nan 0.000 0.526 335 N N 1.005 119.748 118.700 0.071 0.000 2.314 335 N HA 0.119 4.862 4.740 0.004 0.000 0.200 335 N C -0.426 175.102 175.510 0.031 0.000 1.135 335 N CA -0.165 52.911 53.050 0.044 0.000 0.835 335 N CB 0.101 38.609 38.487 0.035 0.000 0.989 335 N HN 0.334 nan 8.380 nan 0.000 0.478 336 V N 0.784 120.731 119.914 0.055 0.000 2.531 336 V HA 0.414 4.537 4.120 0.004 0.000 0.301 336 V C -0.440 175.694 176.094 0.067 0.000 1.034 336 V CA -0.959 61.365 62.300 0.040 0.000 0.865 336 V CB 2.104 33.945 31.823 0.030 0.000 0.995 336 V HN -0.086 nan 8.190 nan 0.000 0.424 337 V N 5.517 125.448 119.914 0.029 0.000 2.513 337 V HA 0.562 4.685 4.120 0.004 0.000 0.299 337 V C -0.343 175.758 176.094 0.011 0.000 1.035 337 V CA -0.607 61.707 62.300 0.023 0.000 0.889 337 V CB 1.895 33.722 31.823 0.007 0.000 0.988 337 V HN 0.579 nan 8.190 nan 0.000 0.440 338 I N 3.340 123.915 120.570 0.009 0.000 2.441 338 I HA 0.762 4.934 4.170 0.004 0.000 0.295 338 I C 0.195 176.316 176.117 0.007 0.000 0.994 338 I CA -0.619 60.679 61.300 -0.004 0.000 1.144 338 I CB 1.648 39.627 38.000 -0.034 0.000 1.314 338 I HN 0.747 nan 8.210 nan 0.000 0.445 339 A N 4.947 127.791 122.820 0.039 0.000 2.457 339 A HA 0.894 5.217 4.320 0.004 0.000 0.283 339 A C -0.493 177.175 177.584 0.141 0.000 1.166 339 A CA -0.273 51.832 52.037 0.113 0.000 0.740 339 A CB 1.159 20.275 19.000 0.193 0.000 1.181 339 A HN 0.938 nan 8.150 nan 0.000 0.446 340 A N 0.802 123.546 122.820 -0.128 0.000 2.568 340 A HA 0.854 5.176 4.320 0.004 0.000 0.291 340 A C 0.774 178.075 177.584 -0.472 0.000 1.159 340 A CA -0.044 51.908 52.037 -0.141 0.000 0.679 340 A CB 0.085 19.064 19.000 -0.035 0.000 1.285 340 A HN 2.553 nan 8.150 nan 0.000 0.428 341 G N -1.263 107.422 108.800 -0.192 0.000 2.356 341 G HA2 -0.226 3.737 3.960 0.004 0.000 0.296 341 G HA3 -0.226 3.737 3.960 0.004 0.000 0.296 341 G C 0.187 174.954 174.900 -0.221 0.000 1.022 341 G CA 0.803 45.819 45.100 -0.141 0.000 0.961 341 G HN 0.961 nan 8.290 nan 0.000 0.510 342 F N 0.943 120.848 119.950 -0.074 0.000 2.722 342 F HA 0.124 4.653 4.527 0.004 0.000 0.298 342 F C 2.025 177.773 175.800 -0.088 0.000 1.175 342 F CA 0.885 58.716 58.000 -0.281 0.000 1.462 342 F CB 0.001 38.672 39.000 -0.548 0.000 1.111 342 F HN 0.344 nan 8.300 nan 0.000 0.592 343 S N 0.332 116.091 115.700 0.098 0.000 3.405 343 S HA -0.220 4.253 4.470 0.004 0.000 0.378 343 S C 1.637 176.203 174.600 -0.057 0.000 1.012 343 S CA 0.675 58.928 58.200 0.088 0.000 1.144 343 S CB -1.865 61.441 63.200 0.176 0.000 0.903 343 S HN 1.029 nan 8.310 nan 0.000 0.470 344 G N 0.553 109.180 108.800 -0.288 0.000 2.179 344 G HA2 -0.323 3.640 3.960 0.004 0.000 0.260 344 G HA3 -0.323 3.640 3.960 0.004 0.000 0.260 344 G C -0.094 174.640 174.900 -0.276 0.000 0.977 344 G CA 0.937 45.475 45.100 -0.936 0.000 0.641 344 G HN 1.564 nan 8.290 nan 0.000 0.533 345 H N -3.530 115.550 119.070 0.018 0.000 2.885 345 H HA 0.547 5.105 4.556 0.004 0.000 0.237 345 H C 1.457 177.068 175.328 0.471 0.000 1.229 345 H CA 0.464 56.631 56.048 0.198 0.000 0.947 345 H CB 0.232 30.146 29.762 0.254 0.000 2.223 345 H HN 0.342 nan 8.280 nan 0.000 0.628 346 G N -0.363 108.498 108.800 0.101 0.000 2.986 346 G HA2 -0.083 3.880 3.960 0.004 0.000 0.213 346 G HA3 -0.083 3.880 3.960 0.004 0.000 0.213 346 G C 0.877 175.747 174.900 -0.050 0.000 1.156 346 G CA -0.118 44.957 45.100 -0.041 0.000 0.763 346 G HN 0.384 nan 8.290 nan 0.000 0.547 347 F N 2.783 122.695 119.950 -0.063 0.000 2.134 347 F HA -0.088 4.441 4.527 0.004 0.000 0.299 347 F C 2.820 178.644 175.800 0.040 0.000 1.097 347 F CA 1.940 59.908 58.000 -0.053 0.000 1.264 347 F CB 0.189 39.149 39.000 -0.066 0.000 1.001 347 F HN 0.218 nan 8.300 nan 0.000 0.479 348 K N -0.906 119.545 120.400 0.085 0.000 2.211 348 K HA -0.207 4.115 4.320 0.004 0.000 0.204 348 K C 1.390 177.965 176.600 -0.041 0.000 1.047 348 K CA 1.909 58.192 56.287 -0.005 0.000 0.935 348 K CB -0.936 31.413 32.500 -0.253 0.000 0.728 348 K HN 0.311 nan 8.250 nan 0.000 0.452 349 F N 2.039 122.032 119.950 0.071 0.000 2.727 349 F HA 0.106 4.636 4.527 0.004 0.000 0.302 349 F C 2.321 178.002 175.800 -0.198 0.000 1.097 349 F CA 0.286 58.276 58.000 -0.015 0.000 1.330 349 F CB 0.204 39.243 39.000 0.066 0.000 1.084 349 F HN 0.111 nan 8.300 nan 0.000 0.578 350 S N -0.096 115.509 115.700 -0.159 0.000 2.387 350 S HA -0.262 4.210 4.470 0.004 0.000 0.230 350 S C 2.257 176.670 174.600 -0.311 0.000 1.035 350 S CA 1.544 59.538 58.200 -0.342 0.000 1.014 350 S CB -1.132 61.702 63.200 -0.611 0.000 0.836 350 S HN 0.444 nan 8.310 nan 0.000 0.466 351 S N 2.173 117.577 115.700 -0.492 0.000 2.356 351 S HA 0.052 4.525 4.470 0.004 0.000 0.223 351 S C 2.148 176.504 174.600 -0.407 0.000 1.032 351 S CA 0.947 58.747 58.200 -0.667 0.000 1.005 351 S CB -1.621 60.661 63.200 -1.530 0.000 0.867 351 S HN 0.673 nan 8.310 nan 0.000 0.449 352 G N 1.337 109.945 108.800 -0.320 0.000 2.418 352 G HA2 -0.093 3.869 3.960 0.004 0.000 0.217 352 G HA3 -0.093 3.869 3.960 0.004 0.000 0.217 352 G C 1.448 176.215 174.900 -0.220 0.000 1.158 352 G CA 0.943 45.934 45.100 -0.182 0.000 0.771 352 G HN 0.477 nan 8.290 nan 0.000 0.545 353 V N 1.595 121.394 119.914 -0.192 0.000 2.515 353 V HA -0.051 4.071 4.120 0.004 0.000 0.250 353 V C 3.121 179.089 176.094 -0.211 0.000 1.058 353 V CA 1.783 63.963 62.300 -0.201 0.000 1.064 353 V CB -0.935 30.765 31.823 -0.206 0.000 0.675 353 V HN 0.432 nan 8.190 nan 0.000 0.461 354 G N -0.336 108.319 108.800 -0.241 0.000 2.440 354 G HA2 -0.325 3.638 3.960 0.004 0.000 0.218 354 G HA3 -0.325 3.638 3.960 0.004 0.000 0.218 354 G C 1.524 176.312 174.900 -0.186 0.000 1.154 354 G CA 1.063 46.023 45.100 -0.234 0.000 0.767 354 G HN 0.601 nan 8.290 nan 0.000 0.552 355 E N -0.141 119.950 120.200 -0.183 0.000 2.072 355 E HA -0.085 4.267 4.350 0.004 0.000 0.191 355 E C 2.581 179.098 176.600 -0.138 0.000 0.985 355 E CA 1.002 57.323 56.400 -0.132 0.000 0.801 355 E CB -0.091 29.557 29.700 -0.087 0.000 0.750 355 E HN 0.244 nan 8.360 nan 0.000 0.452 356 V N 1.355 121.132 119.914 -0.227 0.000 2.358 356 V HA -0.253 3.869 4.120 0.004 0.000 0.246 356 V C 2.448 178.481 176.094 -0.102 0.000 1.047 356 V CA 1.479 63.657 62.300 -0.203 0.000 1.035 356 V CB -0.416 31.245 31.823 -0.270 0.000 0.658 356 V HN 0.362 nan 8.190 nan 0.000 0.452 357 L N -0.249 120.912 121.223 -0.103 0.000 2.083 357 L HA -0.173 4.169 4.340 0.004 0.000 0.209 357 L C 2.701 179.535 176.870 -0.059 0.000 1.083 357 L CA 1.806 56.605 54.840 -0.069 0.000 0.752 357 L CB -0.693 41.320 42.059 -0.076 0.000 0.899 357 L HN 0.385 nan 8.230 nan 0.000 0.433 358 S N -0.490 115.165 115.700 -0.074 0.000 2.356 358 S HA -0.223 4.250 4.470 0.004 0.000 0.223 358 S C 1.970 176.545 174.600 -0.040 0.000 1.032 358 S CA 1.396 59.558 58.200 -0.064 0.000 1.005 358 S CB -0.039 63.111 63.200 -0.083 0.000 0.867 358 S HN 0.445 nan 8.310 nan 0.000 0.449 359 Q N 0.311 120.092 119.800 -0.032 0.000 2.050 359 Q HA -0.037 4.306 4.340 0.004 0.000 0.202 359 Q C 2.337 178.334 176.000 -0.004 0.000 0.980 359 Q CA 1.539 57.336 55.803 -0.009 0.000 0.840 359 Q CB -0.328 28.418 28.738 0.013 0.000 0.898 359 Q HN 0.504 nan 8.270 nan 0.000 0.424 360 L N 0.121 121.339 121.223 -0.008 0.000 2.046 360 L HA -0.201 4.141 4.340 0.004 0.000 0.208 360 L C 2.497 179.369 176.870 0.002 0.000 1.077 360 L CA 1.036 55.876 54.840 0.001 0.000 0.747 360 L CB -0.583 41.476 42.059 0.000 0.000 0.896 360 L HN 0.241 nan 8.230 nan 0.000 0.432 361 A N -0.178 122.637 122.820 -0.007 0.000 1.930 361 A HA -0.108 4.215 4.320 0.004 0.000 0.217 361 A C 2.196 179.781 177.584 0.000 0.000 1.175 361 A CA 1.250 53.285 52.037 -0.004 0.000 0.627 361 A CB -0.457 18.534 19.000 -0.015 0.000 0.815 361 A HN 0.367 nan 8.150 nan 0.000 0.443 362 L N -0.902 120.319 121.223 -0.004 0.000 2.162 362 L HA -0.029 4.313 4.340 0.004 0.000 0.205 362 L C 2.513 179.385 176.870 0.005 0.000 1.086 362 L CA 1.695 56.535 54.840 -0.001 0.000 0.778 362 L CB -0.256 41.798 42.059 -0.009 0.000 0.928 362 L HN 0.623 nan 8.230 nan 0.000 0.446 363 T N -5.289 109.268 114.554 0.005 0.000 3.004 363 T HA 0.273 4.626 4.350 0.004 0.000 0.266 363 T C 1.387 176.093 174.700 0.011 0.000 0.986 363 T CA 0.485 62.590 62.100 0.008 0.000 0.902 363 T CB 1.000 69.872 68.868 0.007 0.000 1.118 363 T HN 0.354 nan 8.240 nan 0.000 0.522 364 G N 1.471 110.278 108.800 0.013 0.000 2.189 364 G HA2 -0.243 3.719 3.960 0.004 0.000 0.267 364 G HA3 -0.243 3.719 3.960 0.004 0.000 0.267 364 G C -0.063 174.847 174.900 0.016 0.000 0.975 364 G CA 0.690 45.800 45.100 0.016 0.000 0.644 364 G HN 0.763 nan 8.290 nan 0.000 0.537 365 K N -1.465 118.944 120.400 0.015 0.000 2.469 365 K HA 0.777 5.099 4.320 0.004 0.000 0.268 365 K C -0.906 175.710 176.600 0.027 0.000 1.027 365 K CA -0.312 55.986 56.287 0.019 0.000 0.893 365 K CB 2.127 34.637 32.500 0.016 0.000 1.460 365 K HN 0.183 nan 8.250 nan 0.000 0.449 366 T N -0.364 114.215 114.554 0.041 0.000 2.923 366 T HA 0.112 4.465 4.350 0.004 0.000 0.311 366 T C 0.028 174.782 174.700 0.090 0.000 1.183 366 T CA -0.583 61.562 62.100 0.076 0.000 1.020 366 T CB 1.437 70.356 68.868 0.084 0.000 1.165 366 T HN 0.746 nan 8.240 nan 0.000 0.482 367 E N 1.453 121.723 120.200 0.116 0.000 2.208 367 E HA -0.042 4.310 4.350 0.004 0.000 0.193 367 E C -0.175 176.436 176.600 0.019 0.000 0.988 367 E CA 0.644 57.065 56.400 0.034 0.000 0.828 367 E CB -0.306 29.376 29.700 -0.031 0.000 0.763 367 E HN 0.660 nan 8.360 nan 0.000 0.478 368 H N 1.240 120.309 119.070 -0.002 0.000 2.690 368 H HA 0.130 4.688 4.556 0.004 0.000 0.365 368 H C -0.399 174.925 175.328 -0.006 0.000 1.142 368 H CA -0.129 55.921 56.048 0.003 0.000 1.417 368 H CB 0.530 30.304 29.762 0.021 0.000 1.446 368 H HN 0.024 nan 8.280 nan 0.000 0.599 369 D N 2.511 122.967 120.400 0.094 0.000 2.336 369 D HA 0.034 4.677 4.640 0.004 0.000 0.249 369 D C 0.426 176.723 176.300 -0.005 0.000 1.213 369 D CA -0.308 53.697 54.000 0.009 0.000 0.870 369 D CB 0.122 40.895 40.800 -0.046 0.000 1.076 369 D HN 0.652 nan 8.370 nan 0.000 0.483 370 I N 1.049 121.621 120.570 0.004 0.000 3.833 370 I HA 0.144 4.317 4.170 0.004 0.000 0.328 370 I C 1.265 177.330 176.117 -0.086 0.000 1.554 370 I CA -0.483 60.839 61.300 0.036 0.000 1.116 370 I CB 0.222 38.330 38.000 0.180 0.000 1.182 370 I HN 0.139 nan 8.210 nan 0.000 0.459 371 S N 2.402 118.005 115.700 -0.162 0.000 2.399 371 S HA -0.182 4.290 4.470 0.004 0.000 0.231 371 S C 1.919 176.351 174.600 -0.279 0.000 1.022 371 S CA 1.292 59.391 58.200 -0.169 0.000 0.983 371 S CB -0.805 62.309 63.200 -0.143 0.000 0.803 371 S HN 0.783 nan 8.310 nan 0.000 0.480 372 I N -2.908 117.339 120.570 -0.538 0.000 2.916 372 I HA 0.145 4.318 4.170 0.004 0.000 0.267 372 I C 0.877 176.609 176.117 -0.642 0.000 1.263 372 I CA 0.895 61.773 61.300 -0.704 0.000 1.471 372 I CB -0.557 36.802 38.000 -1.068 0.000 1.089 372 I HN 0.080 nan 8.210 nan 0.000 0.468 373 F N 1.218 121.055 119.950 -0.189 0.000 2.641 373 F HA 0.326 4.856 4.527 0.004 0.000 0.302 373 F C 1.478 177.231 175.800 -0.079 0.000 1.098 373 F CA -0.901 57.026 58.000 -0.122 0.000 1.318 373 F CB -0.700 38.243 39.000 -0.094 0.000 1.035 373 F HN -0.057 nan 8.300 nan 0.000 0.551 374 S N 1.270 116.988 115.700 0.029 0.000 2.563 374 S HA -0.023 4.450 4.470 0.004 0.000 0.294 374 S C 1.481 176.088 174.600 0.011 0.000 1.279 374 S CA -0.281 57.925 58.200 0.009 0.000 1.069 374 S CB 0.257 63.439 63.200 -0.030 0.000 0.828 374 S HN 0.452 nan 8.310 nan 0.000 0.497 375 I N 4.141 124.710 120.570 -0.003 0.000 3.291 375 I HA -0.018 4.154 4.170 0.004 0.000 0.279 375 I C 1.010 177.109 176.117 -0.030 0.000 1.294 375 I CA 0.860 62.146 61.300 -0.024 0.000 1.428 375 I CB -0.150 37.818 38.000 -0.054 0.000 1.070 375 I HN 0.726 nan 8.210 nan 0.000 0.478 376 N N 0.574 119.259 118.700 -0.025 0.000 2.230 376 N HA 0.050 4.793 4.740 0.004 0.000 0.202 376 N C -0.023 175.475 175.510 -0.020 0.000 1.119 376 N CA -0.356 52.679 53.050 -0.025 0.000 0.851 376 N CB 0.222 38.695 38.487 -0.025 0.000 0.990 376 N HN 0.309 nan 8.380 nan 0.000 0.497 377 R N 1.459 121.949 120.500 -0.017 0.000 2.590 377 R HA 0.165 4.507 4.340 0.004 0.000 0.274 377 R C -1.847 174.449 176.300 -0.007 0.000 1.061 377 R CA -1.068 55.022 56.100 -0.016 0.000 1.081 377 R CB 0.126 30.415 30.300 -0.018 0.000 0.984 377 R HN -0.064 nan 8.270 nan 0.000 0.448 378 P HA -0.193 nan 4.420 nan 0.000 0.218 378 P C 0.966 178.269 177.300 0.006 0.000 1.149 378 P CA 1.669 64.768 63.100 -0.002 0.000 0.817 378 P CB 0.024 31.722 31.700 -0.004 0.000 0.785 379 A N -0.768 122.060 122.820 0.013 0.000 2.172 379 A HA -0.084 4.238 4.320 0.004 0.000 0.216 379 A C 2.109 179.708 177.584 0.024 0.000 1.154 379 A CA 0.780 52.831 52.037 0.023 0.000 0.701 379 A CB -1.334 17.690 19.000 0.041 0.000 0.789 379 A HN 0.156 nan 8.150 nan 0.000 0.465 380 L N -1.590 119.645 121.223 0.021 0.000 2.162 380 L HA 0.146 4.489 4.340 0.004 0.000 0.205 380 L C 0.437 177.313 176.870 0.009 0.000 1.086 380 L CA 1.402 56.254 54.840 0.019 0.000 0.778 380 L CB -0.151 41.917 42.059 0.016 0.000 0.928 380 L HN 0.324 nan 8.230 nan 0.000 0.446 381 K N 0.754 121.157 120.400 0.004 0.000 3.181 381 K HA -0.155 4.167 4.320 0.004 0.000 0.269 381 K C -0.222 176.375 176.600 -0.004 0.000 1.097 381 K CA 0.970 57.258 56.287 0.001 0.000 0.783 381 K CB -1.777 30.726 32.500 0.004 0.000 1.267 381 K HN 0.645 nan 8.250 nan 0.000 0.484 382 E N 0.276 120.470 120.200 -0.010 0.000 2.349 382 E HA 0.656 5.009 4.350 0.004 0.000 0.262 382 E C 0.144 176.733 176.600 -0.019 0.000 1.088 382 E CA 0.065 56.453 56.400 -0.020 0.000 0.899 382 E CB 1.601 31.282 29.700 -0.033 0.000 1.044 382 E HN 0.285 nan 8.360 nan 0.000 0.420 383 S N 0.816 116.503 115.700 -0.022 0.000 2.655 383 S HA 0.549 5.022 4.470 0.004 0.000 0.266 383 S C -1.306 173.287 174.600 -0.011 0.000 1.149 383 S CA -1.000 57.191 58.200 -0.014 0.000 0.818 383 S CB 0.459 63.657 63.200 -0.004 0.000 1.130 383 S HN 0.257 nan 8.310 nan 0.000 0.476 384 L N 1.369 122.594 121.223 0.003 0.000 2.334 384 L HA 0.700 5.043 4.340 0.004 0.000 0.270 384 L C 0.482 177.369 176.870 0.027 0.000 1.018 384 L CA -0.326 54.526 54.840 0.021 0.000 0.811 384 L CB 1.240 43.318 42.059 0.031 0.000 1.271 384 L HN 0.831 nan 8.230 nan 0.000 0.443 385 Q N 0.000 119.824 119.800 0.041 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