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 2gf3_1_A DATA FIRST_RESID 1 DATA SEQUENCE STHFDVIVVG AGSMGMAAGY QLAKQGVKTL LVDAFDPPHT NGSHHGDTRI DATA SEQUENCE IRHAYGEGRE YVPLALRSQE LWYELEKETH HKIFTKTGVL VFGPKGESAF DATA SEQUENCE VAETMEAAKE HSLTVDLLEG DEINKRWPGI TVPENYNAIF EPNSGVLFSE DATA SEQUENCE NCIRAYRELA EARGAKVLTH TRVEDFDISP DSVKIETANG SYTADKLIVS DATA SEQUENCE MGAWNSKLLS KLNLDIPLQP YRQVVGFFES DESKYSNDID FPGFMVEVPN DATA SEQUENCE GIYYGFPSFG GCGLKLGYHT FGQKIDPDTI NREFGVYPED ESNLRAFLEE DATA SEQUENCE YMPGANGELK RGAVCMYTKT LDEHFIIDLH PEHSNVVIAA GFSGHGFKFS DATA SEQUENCE SGVGEVLSQL ALTGKTEHDI SIFSINRPAL KESLQ VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.597 174.600 -0.005 0.000 1.055 1 S CA 0.000 58.194 58.200 -0.010 0.000 1.107 1 S CB 0.000 63.191 63.200 -0.014 0.000 0.593 2 T N 2.020 116.583 114.554 0.015 0.000 2.833 2 T HA 0.400 4.753 4.350 0.005 0.000 0.297 2 T C -0.555 174.089 174.700 -0.094 0.000 1.015 2 T CA -0.349 61.704 62.100 -0.080 0.000 0.963 2 T CB 0.859 69.651 68.868 -0.127 0.000 0.955 2 T HN 0.408 nan 8.240 nan 0.000 0.449 3 H N 2.237 121.184 119.070 -0.206 0.000 2.546 3 H HA 0.649 5.208 4.556 0.005 0.000 0.365 3 H C -1.021 174.094 175.328 -0.355 0.000 1.220 3 H CA -0.080 55.903 56.048 -0.108 0.000 1.386 3 H CB 0.460 30.183 29.762 -0.064 0.000 1.510 3 H HN 0.459 nan 8.280 nan 0.000 0.591 4 F N 0.421 120.136 119.950 -0.391 0.000 2.620 4 F HA 0.175 4.705 4.527 0.005 0.000 0.320 4 F C 0.986 176.632 175.800 -0.256 0.000 1.069 4 F CA -0.722 57.155 58.000 -0.205 0.000 0.953 4 F CB 1.843 40.757 39.000 -0.143 0.000 1.322 4 F HN 0.563 nan 8.300 nan 0.000 0.479 5 D N 0.224 120.685 120.400 0.102 0.000 2.103 5 D HA 0.047 4.690 4.640 0.005 0.000 0.199 5 D C -0.056 176.268 176.300 0.041 0.000 0.978 5 D CA 1.584 55.623 54.000 0.065 0.000 0.829 5 D CB 0.339 41.179 40.800 0.067 0.000 0.981 5 D HN 0.016 nan 8.370 nan 0.000 0.464 6 V N 0.983 120.931 119.914 0.056 0.000 2.760 6 V HA 0.381 4.504 4.120 0.005 0.000 0.309 6 V C -0.343 175.727 176.094 -0.040 0.000 1.077 6 V CA -0.745 61.559 62.300 0.007 0.000 0.910 6 V CB 2.848 34.666 31.823 -0.007 0.000 1.008 6 V HN -0.114 nan 8.190 nan 0.000 0.424 7 I N 3.641 124.174 120.570 -0.061 0.000 2.433 7 I HA 0.536 4.709 4.170 0.005 0.000 0.292 7 I C -0.748 175.321 176.117 -0.081 0.000 1.001 7 I CA -0.871 60.352 61.300 -0.128 0.000 1.119 7 I CB 2.172 40.114 38.000 -0.097 0.000 1.289 7 I HN 0.294 nan 8.210 nan 0.000 0.438 8 V N 7.159 127.006 119.914 -0.112 0.000 2.384 8 V HA 0.312 4.435 4.120 0.005 0.000 0.287 8 V C -0.091 175.967 176.094 -0.059 0.000 1.020 8 V CA -0.696 61.565 62.300 -0.066 0.000 0.850 8 V CB 1.734 33.511 31.823 -0.077 0.000 0.987 8 V HN 0.364 nan 8.190 nan 0.000 0.436 9 V N 4.216 124.134 119.914 0.007 0.000 2.333 9 V HA 0.808 4.931 4.120 0.005 0.000 0.274 9 V C 0.655 176.773 176.094 0.039 0.000 1.028 9 V CA 0.310 62.627 62.300 0.029 0.000 0.851 9 V CB 0.748 32.666 31.823 0.158 0.000 1.000 9 V HN 1.254 nan 8.190 nan 0.000 0.456 10 G N 4.409 113.208 108.800 -0.002 0.000 3.035 10 G HA2 0.201 4.164 3.960 0.005 0.000 0.674 10 G HA3 0.201 4.164 3.960 0.005 0.000 0.674 10 G C -0.124 174.794 174.900 0.030 0.000 1.159 10 G CA -0.307 44.814 45.100 0.036 0.000 1.098 10 G HN 1.437 nan 8.290 nan 0.000 0.473 11 A N 1.648 124.481 122.820 0.022 0.000 3.282 11 A HA 0.783 5.106 4.320 0.005 0.000 0.287 11 A C 1.371 178.974 177.584 0.031 0.000 1.366 11 A CA 1.097 53.136 52.037 0.004 0.000 1.069 11 A CB -0.181 18.802 19.000 -0.028 0.000 1.109 11 A HN 1.909 nan 8.150 nan 0.000 0.638 12 G N -0.534 108.304 108.800 0.063 0.000 2.882 12 G HA2 0.311 4.274 3.960 0.005 0.000 0.164 12 G HA3 0.311 4.274 3.960 0.005 0.000 0.164 12 G C 1.349 176.240 174.900 -0.015 0.000 1.429 12 G CA 0.686 45.820 45.100 0.056 0.000 1.059 12 G HN 0.363 nan 8.290 nan 0.000 0.581 13 S N -0.881 114.848 115.700 0.048 0.000 2.359 13 S HA -0.172 4.301 4.470 0.005 0.000 0.222 13 S C 2.484 176.991 174.600 -0.155 0.000 1.038 13 S CA 2.228 60.429 58.200 0.002 0.000 1.051 13 S CB -0.332 62.891 63.200 0.038 0.000 0.944 13 S HN 0.300 nan 8.310 nan 0.000 0.433 14 M N 0.559 120.035 119.600 -0.207 0.000 2.193 14 M HA 0.155 4.638 4.480 0.005 0.000 0.265 14 M C 2.551 178.761 176.300 -0.150 0.000 1.071 14 M CA 1.455 56.606 55.300 -0.249 0.000 1.140 14 M CB -2.210 30.211 32.600 -0.299 0.000 1.369 14 M HN 0.471 nan 8.290 nan 0.000 0.423 15 G N -0.043 108.709 108.800 -0.081 0.000 2.402 15 G HA2 -0.213 3.750 3.960 0.005 0.000 0.216 15 G HA3 -0.213 3.750 3.960 0.005 0.000 0.216 15 G C 1.599 176.452 174.900 -0.078 0.000 1.162 15 G CA 0.803 45.866 45.100 -0.062 0.000 0.777 15 G HN 0.315 nan 8.290 nan 0.000 0.539 16 M N 1.314 120.877 119.600 -0.063 0.000 2.175 16 M HA 0.263 4.746 4.480 0.005 0.000 0.264 16 M C 2.666 178.881 176.300 -0.143 0.000 1.063 16 M CA 1.349 56.621 55.300 -0.046 0.000 1.119 16 M CB -0.336 32.275 32.600 0.018 0.000 1.377 16 M HN 0.227 nan 8.290 nan 0.000 0.415 17 A N -0.375 122.295 122.820 -0.249 0.000 1.902 17 A HA 0.003 4.326 4.320 0.005 0.000 0.217 17 A C 2.345 179.703 177.584 -0.377 0.000 1.181 17 A CA 1.976 53.645 52.037 -0.615 0.000 0.623 17 A CB -1.382 17.338 19.000 -0.466 0.000 0.818 17 A HN 0.580 nan 8.150 nan 0.000 0.443 18 A N -0.455 122.230 122.820 -0.225 0.000 1.902 18 A HA 0.101 4.424 4.320 0.005 0.000 0.217 18 A C 2.425 179.935 177.584 -0.122 0.000 1.181 18 A CA 1.978 53.923 52.037 -0.154 0.000 0.623 18 A CB -1.424 17.509 19.000 -0.113 0.000 0.818 18 A HN 0.752 nan 8.150 nan 0.000 0.443 19 G N -1.545 107.192 108.800 -0.104 0.000 2.440 19 G HA2 -0.295 3.668 3.960 0.005 0.000 0.218 19 G HA3 -0.295 3.668 3.960 0.005 0.000 0.218 19 G C 1.555 176.426 174.900 -0.048 0.000 1.154 19 G CA 1.305 46.364 45.100 -0.070 0.000 0.767 19 G HN 0.666 nan 8.290 nan 0.000 0.552 20 Y N 0.968 121.143 120.300 -0.209 0.000 2.145 20 Y HA -0.165 4.388 4.550 0.005 0.000 0.286 20 Y C 3.018 178.822 175.900 -0.160 0.000 1.145 20 Y CA 2.239 60.228 58.100 -0.185 0.000 1.148 20 Y CB -0.073 38.170 38.460 -0.360 0.000 0.981 20 Y HN 0.141 nan 8.280 nan 0.000 0.507 21 Q N 0.460 120.130 119.800 -0.218 0.000 2.084 21 Q HA -0.165 4.178 4.340 0.005 0.000 0.202 21 Q C 2.428 178.299 176.000 -0.215 0.000 0.978 21 Q CA 1.843 57.490 55.803 -0.260 0.000 0.844 21 Q CB -0.464 28.194 28.738 -0.133 0.000 0.898 21 Q HN 0.586 nan 8.270 nan 0.000 0.426 22 L N -0.043 121.091 121.223 -0.149 0.000 2.027 22 L HA -0.132 4.211 4.340 0.005 0.000 0.206 22 L C 2.499 179.305 176.870 -0.106 0.000 1.074 22 L CA 1.104 55.882 54.840 -0.103 0.000 0.745 22 L CB -0.652 41.365 42.059 -0.070 0.000 0.898 22 L HN 0.107 nan 8.230 nan 0.000 0.433 23 A N -0.014 122.736 122.820 -0.117 0.000 1.933 23 A HA -0.258 4.065 4.320 0.005 0.000 0.218 23 A C 2.337 179.844 177.584 -0.128 0.000 1.175 23 A CA 1.882 53.864 52.037 -0.091 0.000 0.628 23 A CB -0.457 18.507 19.000 -0.060 0.000 0.814 23 A HN 0.306 nan 8.150 nan 0.000 0.444 24 K N -0.446 119.811 120.400 -0.238 0.000 2.281 24 K HA -0.138 4.185 4.320 0.005 0.000 0.203 24 K C 1.641 178.155 176.600 -0.144 0.000 1.046 24 K CA 1.483 57.622 56.287 -0.247 0.000 0.938 24 K CB -0.109 32.130 32.500 -0.435 0.000 0.737 24 K HN 0.629 nan 8.250 nan 0.000 0.458 25 Q N -1.204 118.524 119.800 -0.120 0.000 2.280 25 Q HA 0.130 4.472 4.340 0.005 0.000 0.201 25 Q C 0.432 176.404 176.000 -0.046 0.000 0.890 25 Q CA 0.365 56.123 55.803 -0.074 0.000 0.947 25 Q CB 1.060 29.758 28.738 -0.066 0.000 1.081 25 Q HN 0.526 nan 8.270 nan 0.000 0.502 26 G N 0.662 109.436 108.800 -0.043 0.000 2.148 26 G HA2 -0.251 3.712 3.960 0.005 0.000 0.254 26 G HA3 -0.251 3.712 3.960 0.005 0.000 0.254 26 G C 0.148 175.044 174.900 -0.008 0.000 0.981 26 G CA 0.036 45.123 45.100 -0.021 0.000 0.670 26 G HN 0.241 nan 8.290 nan 0.000 0.528 27 V N 1.048 120.954 119.914 -0.012 0.000 2.488 27 V HA 0.274 4.397 4.120 0.005 0.000 0.277 27 V C 1.109 177.223 176.094 0.033 0.000 1.046 27 V CA -0.164 62.140 62.300 0.007 0.000 0.986 27 V CB 1.569 33.388 31.823 -0.006 0.000 0.989 27 V HN 0.378 nan 8.190 nan 0.000 0.475 28 K N 3.832 124.270 120.400 0.064 0.000 2.336 28 K HA 0.227 4.549 4.320 0.005 0.000 0.290 28 K C -0.297 176.441 176.600 0.230 0.000 1.067 28 K CA 0.092 56.458 56.287 0.131 0.000 0.962 28 K CB 0.095 32.647 32.500 0.086 0.000 1.008 28 K HN 0.828 nan 8.250 nan 0.000 0.467 29 T N 4.579 119.250 114.554 0.195 0.000 2.863 29 T HA 0.363 4.716 4.350 0.005 0.000 0.285 29 T C -1.275 173.322 174.700 -0.172 0.000 1.009 29 T CA -0.758 61.371 62.100 0.048 0.000 0.989 29 T CB 1.293 70.147 68.868 -0.024 0.000 1.004 29 T HN 0.450 nan 8.240 nan 0.000 0.455 30 L N 3.627 124.524 121.223 -0.542 0.000 2.333 30 L HA 0.721 5.064 4.340 0.005 0.000 0.280 30 L C -1.761 174.832 176.870 -0.462 0.000 1.004 30 L CA -0.636 53.696 54.840 -0.848 0.000 0.820 30 L CB 0.921 41.974 42.059 -1.676 0.000 1.247 30 L HN 0.539 nan 8.230 nan 0.000 0.416 31 L N 5.765 126.784 121.223 -0.340 0.000 2.322 31 L HA 0.709 5.052 4.340 0.005 0.000 0.281 31 L C -0.764 175.955 176.870 -0.251 0.000 1.014 31 L CA -0.480 54.223 54.840 -0.229 0.000 0.815 31 L CB 2.018 43.990 42.059 -0.145 0.000 1.247 31 L HN 0.343 nan 8.230 nan 0.000 0.421 32 V N 1.746 121.527 119.914 -0.222 0.000 2.487 32 V HA 0.500 4.623 4.120 0.005 0.000 0.298 32 V C -0.986 175.001 176.094 -0.178 0.000 1.028 32 V CA -0.548 61.612 62.300 -0.233 0.000 0.860 32 V CB 1.935 33.603 31.823 -0.258 0.000 0.991 32 V HN 0.725 nan 8.190 nan 0.000 0.427 33 D N 2.417 122.700 120.400 -0.195 0.000 2.671 33 D HA 0.690 5.333 4.640 0.005 0.000 0.232 33 D C 0.761 176.865 176.300 -0.327 0.000 1.114 33 D CA -0.084 53.800 54.000 -0.194 0.000 0.858 33 D CB 2.407 43.148 40.800 -0.099 0.000 1.544 33 D HN 0.563 nan 8.370 nan 0.000 0.471 34 A N 2.176 124.711 122.820 -0.475 0.000 2.067 34 A HA 0.088 4.411 4.320 0.005 0.000 0.219 34 A C 0.161 177.053 177.584 -1.154 0.000 1.158 34 A CA 1.161 52.692 52.037 -0.843 0.000 0.661 34 A CB -0.347 17.960 19.000 -1.156 0.000 0.801 34 A HN 0.461 nan 8.150 nan 0.000 0.452 35 F N -2.176 117.545 119.950 -0.381 0.000 3.233 35 F HA 0.520 5.049 4.527 0.005 0.000 0.324 35 F C -0.356 175.118 175.800 -0.543 0.000 1.443 35 F CA -1.184 56.549 58.000 -0.445 0.000 1.043 35 F CB 0.420 38.996 39.000 -0.708 0.000 1.662 35 F HN -0.133 nan 8.300 nan 0.000 0.447 36 D N 0.789 121.123 120.400 -0.110 0.000 2.408 36 D HA 0.387 5.030 4.640 0.005 0.000 0.261 36 D C -2.881 173.525 176.300 0.177 0.000 1.190 36 D CA -2.215 51.725 54.000 -0.099 0.000 0.910 36 D CB 0.996 41.730 40.800 -0.109 0.000 1.097 36 D HN -0.081 nan 8.370 nan 0.000 0.522 37 P HA 0.225 nan 4.420 nan 0.000 0.271 37 P C -2.498 174.829 177.300 0.044 0.000 1.216 37 P CA -1.024 62.189 63.100 0.188 0.000 0.776 37 P CB 0.318 32.069 31.700 0.087 0.000 0.881 38 P HA 0.179 nan 4.420 nan 0.000 0.278 38 P C -0.953 176.454 177.300 0.179 0.000 1.238 38 P CA 0.114 63.222 63.100 0.013 0.000 0.794 38 P CB 0.711 32.374 31.700 -0.062 0.000 0.955 39 H N -1.717 117.575 119.070 0.369 0.000 2.960 39 H HA 0.608 5.167 4.556 0.005 0.000 0.303 39 H C 0.250 175.465 175.328 -0.188 0.000 1.412 39 H CA -0.646 55.432 56.048 0.050 0.000 1.227 39 H CB 0.142 29.905 29.762 0.002 0.000 1.912 39 H HN 0.277 nan 8.280 nan 0.000 0.583 40 T N -2.903 111.532 114.554 -0.198 0.000 3.215 40 T HA 0.274 4.627 4.350 0.005 0.000 0.271 40 T C -0.164 174.126 174.700 -0.683 0.000 1.012 40 T CA -0.188 61.412 62.100 -0.834 0.000 0.899 40 T CB -1.093 67.419 68.868 -0.593 0.000 1.089 40 T HN 0.651 nan 8.240 nan 0.000 0.552 41 N N 0.094 118.708 118.700 -0.143 0.000 2.220 41 N HA 0.340 5.083 4.740 0.005 0.000 0.195 41 N C 1.221 176.899 175.510 0.279 0.000 1.123 41 N CA -0.189 52.809 53.050 -0.087 0.000 0.874 41 N CB 0.691 38.801 38.487 -0.628 0.000 0.995 41 N HN 0.493 nan 8.380 nan 0.000 0.498 42 G N -0.406 108.542 108.800 0.245 0.000 3.134 42 G HA2 0.208 4.171 3.960 0.005 0.000 0.158 42 G HA3 0.208 4.171 3.960 0.005 0.000 0.158 42 G C 0.185 175.185 174.900 0.167 0.000 1.334 42 G CA -0.268 45.018 45.100 0.310 0.000 1.001 42 G HN 0.057 nan 8.290 nan 0.000 0.600 43 S N -0.103 115.649 115.700 0.087 0.000 2.650 43 S HA 0.162 4.635 4.470 0.005 0.000 0.240 43 S C 0.876 175.515 174.600 0.064 0.000 1.007 43 S CA -0.243 58.023 58.200 0.111 0.000 0.984 43 S CB -0.124 63.194 63.200 0.197 0.000 0.910 43 S HN 0.721 nan 8.310 nan 0.000 0.509 44 H N 0.310 119.442 119.070 0.103 0.000 2.893 44 H HA 0.271 4.829 4.556 0.005 0.000 0.270 44 H C 0.477 175.726 175.328 -0.132 0.000 1.095 44 H CA -0.409 55.613 56.048 -0.043 0.000 1.186 44 H CB -0.038 29.733 29.762 0.015 0.000 1.562 44 H HN 0.480 nan 8.280 nan 0.000 0.536 45 H N -0.058 118.919 119.070 -0.155 0.000 2.523 45 H HA 0.428 4.987 4.556 0.005 0.000 0.317 45 H C 0.961 176.243 175.328 -0.077 0.000 1.511 45 H CA -0.045 55.944 56.048 -0.097 0.000 1.499 45 H CB 0.651 30.350 29.762 -0.105 0.000 1.742 45 H HN 0.210 nan 8.280 nan 0.000 0.750 46 G N -0.107 108.660 108.800 -0.055 0.000 2.141 46 G HA2 -0.278 3.685 3.960 0.005 0.000 0.231 46 G HA3 -0.278 3.685 3.960 0.005 0.000 0.231 46 G C 0.026 174.911 174.900 -0.026 0.000 0.984 46 G CA 0.694 45.769 45.100 -0.042 0.000 0.660 46 G HN 0.754 nan 8.290 nan 0.000 0.525 47 D N -1.521 118.845 120.400 -0.057 0.000 3.821 47 D HA -0.200 4.443 4.640 0.005 0.000 0.204 47 D C 1.078 177.248 176.300 -0.217 0.000 1.303 47 D CA 3.405 57.364 54.000 -0.068 0.000 2.340 47 D CB -1.700 39.134 40.800 0.057 0.000 1.233 47 D HN 1.710 nan 8.370 nan 0.000 0.420 48 T N -1.240 113.067 114.554 -0.412 0.000 2.908 48 T HA 0.833 5.186 4.350 0.005 0.000 0.290 48 T C -0.411 173.920 174.700 -0.615 0.000 1.034 48 T CA -0.973 60.728 62.100 -0.666 0.000 1.010 48 T CB 3.158 71.459 68.868 -0.945 0.000 1.068 48 T HN 0.115 nan 8.240 nan 0.000 0.481 49 R N 1.354 121.640 120.500 -0.358 0.000 2.673 49 R HA 0.469 4.812 4.340 0.005 0.000 0.281 49 R C -0.804 175.577 176.300 0.136 0.000 0.991 49 R CA -0.920 55.148 56.100 -0.054 0.000 0.896 49 R CB 1.876 32.030 30.300 -0.243 0.000 1.201 49 R HN 0.643 nan 8.270 nan 0.000 0.457 50 I N 3.529 124.178 120.570 0.131 0.000 2.474 50 I HA 0.311 4.484 4.170 0.005 0.000 0.287 50 I C 0.731 176.825 176.117 -0.038 0.000 1.048 50 I CA -0.420 60.855 61.300 -0.043 0.000 1.383 50 I CB 0.891 38.751 38.000 -0.233 0.000 1.412 50 I HN 0.531 nan 8.210 nan 0.000 0.531 51 I N 7.132 127.682 120.570 -0.033 0.000 2.406 51 I HA 0.416 4.589 4.170 0.005 0.000 0.290 51 I C -0.515 175.555 176.117 -0.078 0.000 0.999 51 I CA -0.516 60.761 61.300 -0.038 0.000 1.124 51 I CB 0.903 38.898 38.000 -0.007 0.000 1.289 51 I HN 0.584 nan 8.210 nan 0.000 0.441 52 R N 5.091 125.563 120.500 -0.047 0.000 2.803 52 R HA 0.495 4.838 4.340 0.005 0.000 0.276 52 R C -0.365 175.976 176.300 0.068 0.000 0.978 52 R CA -0.578 55.479 56.100 -0.071 0.000 0.939 52 R CB 1.798 32.141 30.300 0.072 0.000 1.179 52 R HN 0.740 nan 8.270 nan 0.000 0.472 53 H N 0.046 119.162 119.070 0.077 0.000 2.430 53 H HA 0.267 4.825 4.556 0.004 0.000 0.297 53 H C 0.179 175.583 175.328 0.127 0.000 1.016 53 H CA -0.045 56.047 56.048 0.075 0.000 1.294 53 H CB 0.543 30.328 29.762 0.038 0.000 1.465 53 H HN 0.539 nan 8.280 nan 0.000 0.547 54 A N 1.409 124.342 122.820 0.189 0.000 2.438 54 A HA 0.107 4.430 4.320 0.005 0.000 0.280 54 A C -1.254 176.410 177.584 0.133 0.000 1.160 54 A CA 0.225 52.336 52.037 0.123 0.000 0.821 54 A CB -0.851 18.170 19.000 0.035 0.000 1.101 54 A HN 0.470 nan 8.150 nan 0.000 0.515 55 Y N 2.604 122.904 120.300 -0.000 0.000 2.417 55 Y HA 0.400 4.953 4.550 0.004 0.000 0.336 55 Y C 1.484 177.325 175.900 -0.097 0.000 0.961 55 Y CA 0.079 58.174 58.100 -0.009 0.000 1.215 55 Y CB 1.349 39.882 38.460 0.122 0.000 1.120 55 Y HN 0.773 nan 8.280 nan 0.000 0.499 56 G N 2.844 111.281 108.800 -0.604 0.000 2.448 56 G HA2 -0.239 3.724 3.960 0.005 0.000 0.219 56 G HA3 -0.239 3.724 3.960 0.005 0.000 0.219 56 G C 1.077 175.822 174.900 -0.259 0.000 1.127 56 G CA 0.716 45.406 45.100 -0.684 0.000 0.766 56 G HN 0.622 nan 8.290 nan 0.000 0.552 57 E N -0.475 119.514 120.200 -0.351 0.000 2.358 57 E HA 0.360 4.712 4.350 0.005 0.000 0.195 57 E C 1.021 177.695 176.600 0.124 0.000 1.010 57 E CA 0.735 57.037 56.400 -0.165 0.000 0.856 57 E CB 0.322 29.756 29.700 -0.444 0.000 0.795 57 E HN 0.411 nan 8.360 nan 0.000 0.504 58 G N 0.219 109.132 108.800 0.188 0.000 2.158 58 G HA2 -0.027 3.936 3.960 0.005 0.000 0.238 58 G HA3 -0.027 3.936 3.960 0.005 0.000 0.238 58 G C 0.042 175.175 174.900 0.388 0.000 1.723 58 G CA -0.443 44.843 45.100 0.311 0.000 0.911 58 G HN 0.096 nan 8.290 nan 0.000 0.741 59 R N 1.123 121.768 120.500 0.241 0.000 2.200 59 R HA -0.126 4.217 4.340 0.005 0.000 0.234 59 R C 1.637 178.066 176.300 0.215 0.000 1.127 59 R CA 1.900 58.145 56.100 0.242 0.000 0.989 59 R CB -0.155 30.289 30.300 0.240 0.000 0.869 59 R HN 0.515 nan 8.270 nan 0.000 0.459 60 E N 0.826 121.119 120.200 0.154 0.000 2.409 60 E HA -0.197 4.156 4.350 0.005 0.000 0.198 60 E C 0.819 177.372 176.600 -0.078 0.000 1.024 60 E CA 0.970 57.364 56.400 -0.010 0.000 0.861 60 E CB -0.611 28.974 29.700 -0.192 0.000 0.788 60 E HN 0.612 nan 8.360 nan 0.000 0.521 61 Y N 0.438 120.729 120.300 -0.014 0.000 2.511 61 Y HA 0.045 4.598 4.550 0.005 0.000 0.279 61 Y C 2.253 178.137 175.900 -0.025 0.000 1.157 61 Y CA 0.106 58.165 58.100 -0.069 0.000 1.300 61 Y CB 0.374 38.745 38.460 -0.148 0.000 1.052 61 Y HN -0.121 nan 8.280 nan 0.000 0.529 62 V N 1.107 121.046 119.914 0.042 0.000 2.287 62 V HA -0.246 3.877 4.120 0.005 0.000 0.248 62 V C -0.436 175.615 176.094 -0.072 0.000 1.053 62 V CA 1.967 64.197 62.300 -0.116 0.000 1.027 62 V CB -1.585 29.856 31.823 -0.637 0.000 0.646 62 V HN 0.282 nan 8.190 nan 0.000 0.447 63 P HA -0.146 nan 4.420 nan 0.000 0.215 63 P C 1.914 179.268 177.300 0.091 0.000 1.153 63 P CA 1.171 64.283 63.100 0.019 0.000 0.853 63 P CB -0.063 31.661 31.700 0.040 0.000 0.788 64 L N -0.571 120.746 121.223 0.157 0.000 2.093 64 L HA -0.029 4.314 4.340 0.005 0.000 0.208 64 L C 2.194 179.258 176.870 0.324 0.000 1.085 64 L CA 1.757 56.746 54.840 0.249 0.000 0.755 64 L CB -1.465 40.724 42.059 0.216 0.000 0.904 64 L HN -0.134 nan 8.230 nan 0.000 0.435 65 A N -0.685 122.351 122.820 0.359 0.000 1.898 65 A HA -0.136 4.187 4.320 0.005 0.000 0.216 65 A C 2.233 179.807 177.584 -0.016 0.000 1.181 65 A CA 1.810 53.942 52.037 0.159 0.000 0.620 65 A CB -0.762 18.309 19.000 0.118 0.000 0.819 65 A HN 0.469 nan 8.150 nan 0.000 0.442 66 L N -1.186 119.996 121.223 -0.070 0.000 2.056 66 L HA -0.145 4.198 4.340 0.005 0.000 0.207 66 L C 2.747 179.561 176.870 -0.095 0.000 1.078 66 L CA 1.571 56.301 54.840 -0.183 0.000 0.749 66 L CB -0.405 41.573 42.059 -0.134 0.000 0.901 66 L HN 0.374 nan 8.230 nan 0.000 0.433 67 R N 0.291 120.781 120.500 -0.017 0.000 2.081 67 R HA -0.101 4.242 4.340 0.005 0.000 0.235 67 R C 2.290 178.544 176.300 -0.078 0.000 1.131 67 R CA 1.928 58.026 56.100 -0.003 0.000 0.960 67 R CB -0.673 29.684 30.300 0.094 0.000 0.856 67 R HN 0.143 nan 8.270 nan 0.000 0.436 68 S N 0.440 116.084 115.700 -0.094 0.000 2.368 68 S HA -0.186 4.287 4.470 0.005 0.000 0.225 68 S C 1.711 176.107 174.600 -0.339 0.000 1.030 68 S CA 1.366 59.394 58.200 -0.287 0.000 0.999 68 S CB -0.382 62.724 63.200 -0.156 0.000 0.844 68 S HN 0.398 nan 8.310 nan 0.000 0.459 69 Q N 1.709 121.436 119.800 -0.122 0.000 2.096 69 Q HA -0.159 4.184 4.340 0.005 0.000 0.204 69 Q C 2.075 177.999 176.000 -0.128 0.000 0.982 69 Q CA 1.665 57.398 55.803 -0.115 0.000 0.850 69 Q CB -0.395 28.243 28.738 -0.166 0.000 0.901 69 Q HN 0.430 nan 8.270 nan 0.000 0.422 70 E N -0.060 120.117 120.200 -0.038 0.000 2.077 70 E HA -0.174 4.179 4.350 0.005 0.000 0.193 70 E C 1.961 178.577 176.600 0.028 0.000 0.989 70 E CA 1.276 57.722 56.400 0.077 0.000 0.800 70 E CB -0.256 29.464 29.700 0.033 0.000 0.746 70 E HN 0.517 nan 8.360 nan 0.000 0.452 71 L N -0.908 120.240 121.223 -0.126 0.000 2.131 71 L HA -0.149 4.194 4.340 0.005 0.000 0.210 71 L C 2.488 179.257 176.870 -0.169 0.000 1.092 71 L CA 1.148 55.879 54.840 -0.182 0.000 0.759 71 L CB -0.500 41.353 42.059 -0.343 0.000 0.903 71 L HN 0.235 nan 8.230 nan 0.000 0.435 72 W N -1.469 119.748 121.300 -0.139 0.000 2.388 72 W HA -0.197 4.466 4.660 0.004 0.000 0.294 72 W C 2.428 178.851 176.519 -0.161 0.000 1.212 72 W CA 0.020 57.231 57.345 -0.223 0.000 1.271 72 W CB -0.373 28.856 29.460 -0.385 0.000 1.126 72 W HN 0.029 nan 8.180 nan 0.000 0.535 73 Y N 0.865 121.222 120.300 0.094 0.000 2.224 73 Y HA -0.207 4.346 4.550 0.005 0.000 0.289 73 Y C 2.218 178.164 175.900 0.076 0.000 1.146 73 Y CA 1.376 59.519 58.100 0.072 0.000 1.182 73 Y CB -0.974 37.504 38.460 0.031 0.000 0.983 73 Y HN 0.093 nan 8.280 nan 0.000 0.524 74 E N -0.597 119.728 120.200 0.209 0.000 2.072 74 E HA -0.204 4.149 4.350 0.005 0.000 0.191 74 E C 2.085 178.763 176.600 0.129 0.000 0.985 74 E CA 1.106 57.595 56.400 0.148 0.000 0.801 74 E CB -0.396 29.375 29.700 0.120 0.000 0.750 74 E HN 0.267 nan 8.360 nan 0.000 0.452 75 L N 1.673 122.953 121.223 0.094 0.000 2.046 75 L HA -0.206 4.137 4.340 0.005 0.000 0.208 75 L C 2.233 179.143 176.870 0.067 0.000 1.077 75 L CA 1.873 56.726 54.840 0.021 0.000 0.747 75 L CB -0.361 41.644 42.059 -0.089 0.000 0.896 75 L HN -0.004 nan 8.230 nan 0.000 0.432 76 E N -0.106 120.172 120.200 0.131 0.000 2.130 76 E HA -0.265 4.088 4.350 0.005 0.000 0.196 76 E C 2.098 178.771 176.600 0.122 0.000 0.998 76 E CA 1.725 58.211 56.400 0.143 0.000 0.806 76 E CB -0.090 29.748 29.700 0.229 0.000 0.738 76 E HN 0.485 nan 8.360 nan 0.000 0.459 77 K N -0.255 120.222 120.400 0.130 0.000 2.288 77 K HA -0.044 4.279 4.320 0.005 0.000 0.201 77 K C 1.653 178.311 176.600 0.097 0.000 1.048 77 K CA 1.097 57.449 56.287 0.108 0.000 0.956 77 K CB 0.111 32.675 32.500 0.107 0.000 0.746 77 K HN 0.217 nan 8.250 nan 0.000 0.461 78 E N -0.198 120.062 120.200 0.100 0.000 2.447 78 E HA -0.003 4.350 4.350 0.005 0.000 0.195 78 E C 0.394 177.057 176.600 0.104 0.000 1.028 78 E CA 0.303 56.769 56.400 0.110 0.000 0.876 78 E CB 0.755 30.540 29.700 0.141 0.000 0.885 78 E HN -0.008 nan 8.360 nan 0.000 0.500 79 T N -0.861 113.741 114.554 0.080 0.000 2.901 79 T HA 0.113 4.466 4.350 0.005 0.000 0.293 79 T C 0.464 175.180 174.700 0.027 0.000 1.084 79 T CA -0.800 61.341 62.100 0.068 0.000 1.008 79 T CB 1.181 70.070 68.868 0.035 0.000 1.170 79 T HN 0.175 nan 8.240 nan 0.000 0.509 80 H N 0.848 119.845 119.070 -0.121 0.000 2.551 80 H HA 0.189 4.747 4.556 0.005 0.000 0.266 80 H C 0.194 175.405 175.328 -0.195 0.000 0.964 80 H CA 0.028 55.979 56.048 -0.162 0.000 1.180 80 H CB -0.370 29.268 29.762 -0.207 0.000 1.408 80 H HN 0.457 nan 8.280 nan 0.000 0.563 81 H N 1.709 120.455 119.070 -0.539 0.000 2.629 81 H HA 0.177 4.736 4.556 0.005 0.000 0.357 81 H C 0.063 175.276 175.328 -0.192 0.000 1.121 81 H CA -0.301 55.519 56.048 -0.381 0.000 1.406 81 H CB 1.604 31.154 29.762 -0.354 0.000 1.456 81 H HN 0.086 nan 8.280 nan 0.000 0.579 82 K N 2.338 122.698 120.400 -0.066 0.000 2.379 82 K HA 0.049 4.372 4.320 0.005 0.000 0.284 82 K C 0.526 177.148 176.600 0.037 0.000 1.044 82 K CA -0.080 56.155 56.287 -0.086 0.000 0.974 82 K CB 0.181 32.486 32.500 -0.326 0.000 0.962 82 K HN 0.395 nan 8.250 nan 0.000 0.474 83 I N 3.541 124.194 120.570 0.138 0.000 3.194 83 I HA 0.203 4.376 4.170 0.005 0.000 0.271 83 I C 0.192 176.450 176.117 0.236 0.000 1.150 83 I CA 0.458 61.848 61.300 0.150 0.000 1.440 83 I CB -0.488 37.570 38.000 0.097 0.000 1.276 83 I HN 0.567 nan 8.210 nan 0.000 0.457 84 F N 0.615 120.614 119.950 0.082 0.000 2.581 84 F HA 0.513 5.042 4.527 0.004 0.000 0.311 84 F C -0.885 174.978 175.800 0.105 0.000 1.113 84 F CA -0.290 57.693 58.000 -0.028 0.000 0.935 84 F CB 1.891 40.809 39.000 -0.137 0.000 1.232 84 F HN -0.319 nan 8.300 nan 0.000 0.445 85 T N 5.173 119.314 114.554 -0.690 0.000 2.812 85 T HA 0.238 4.591 4.350 0.005 0.000 0.282 85 T C -0.667 173.462 174.700 -0.952 0.000 0.990 85 T CA -0.780 61.023 62.100 -0.493 0.000 0.960 85 T CB 1.507 70.361 68.868 -0.024 0.000 0.948 85 T HN 0.552 nan 8.240 nan 0.000 0.438 86 K N 2.932 122.962 120.400 -0.616 0.000 2.307 86 K HA 0.114 4.437 4.320 0.005 0.000 0.240 86 K C 1.510 178.081 176.600 -0.048 0.000 1.214 86 K CA -0.173 55.910 56.287 -0.340 0.000 1.149 86 K CB -0.267 32.284 32.500 0.086 0.000 1.668 86 K HN 0.767 nan 8.250 nan 0.000 0.314 87 T N -0.827 113.699 114.554 -0.046 0.000 3.035 87 T HA 0.095 4.448 4.350 0.005 0.000 0.268 87 T C 0.955 175.743 174.700 0.147 0.000 1.109 87 T CA 0.267 62.425 62.100 0.097 0.000 1.119 87 T CB -0.255 68.683 68.868 0.118 0.000 0.900 87 T HN 0.570 nan 8.240 nan 0.000 0.503 88 G N 0.013 108.847 108.800 0.056 0.000 2.733 88 G HA2 0.048 4.011 3.960 0.005 0.000 0.686 88 G HA3 0.048 4.011 3.960 0.005 0.000 0.686 88 G C -0.901 173.960 174.900 -0.065 0.000 1.373 88 G CA -0.593 44.465 45.100 -0.069 0.000 0.838 88 G HN 0.894 nan 8.290 nan 0.000 0.588 89 V N 1.630 121.397 119.914 -0.245 0.000 2.577 89 V HA 0.637 4.760 4.120 0.005 0.000 0.303 89 V C 0.024 176.098 176.094 -0.033 0.000 1.042 89 V CA -0.731 61.494 62.300 -0.124 0.000 0.872 89 V CB 1.566 33.290 31.823 -0.165 0.000 0.998 89 V HN 1.134 nan 8.190 nan 0.000 0.423 90 L N 6.453 127.710 121.223 0.056 0.000 2.289 90 L HA 0.750 5.093 4.340 0.005 0.000 0.285 90 L C -0.550 176.331 176.870 0.018 0.000 1.049 90 L CA 0.155 55.039 54.840 0.072 0.000 0.804 90 L CB 1.618 43.531 42.059 -0.243 0.000 1.195 90 L HN 0.453 nan 8.230 nan 0.000 0.428 91 V N 6.611 126.565 119.914 0.066 0.000 2.487 91 V HA 0.604 4.727 4.120 0.005 0.000 0.298 91 V C -0.522 175.668 176.094 0.160 0.000 1.028 91 V CA -0.402 61.931 62.300 0.057 0.000 0.860 91 V CB 1.180 33.018 31.823 0.025 0.000 0.991 91 V HN 0.704 nan 8.190 nan 0.000 0.427 92 F N 2.228 122.260 119.950 0.137 0.000 2.664 92 F HA 1.063 5.593 4.527 0.004 0.000 0.317 92 F C -0.010 175.834 175.800 0.073 0.000 1.108 92 F CA -1.155 56.915 58.000 0.116 0.000 0.957 92 F CB 1.721 40.816 39.000 0.157 0.000 1.365 92 F HN 0.784 nan 8.300 nan 0.000 0.475 93 G N -0.192 108.809 108.800 0.335 0.000 2.451 93 G HA2 0.545 4.508 3.960 0.005 0.000 0.292 93 G HA3 0.545 4.508 3.960 0.005 0.000 0.292 93 G C -3.678 170.849 174.900 -0.620 0.000 1.427 93 G CA -1.373 43.660 45.100 -0.111 0.000 0.792 93 G HN 0.480 nan 8.290 nan 0.000 0.498 94 P HA 0.245 nan 4.420 nan 0.000 0.271 94 P C -0.299 176.885 177.300 -0.193 0.000 1.220 94 P CA -0.077 62.657 63.100 -0.609 0.000 0.768 94 P CB 0.503 32.008 31.700 -0.325 0.000 0.848 95 K N 2.411 122.769 120.400 -0.070 0.000 2.491 95 K HA 0.166 4.489 4.320 0.005 0.000 0.279 95 K C 1.416 178.014 176.600 -0.003 0.000 1.026 95 K CA 1.113 57.396 56.287 -0.007 0.000 1.070 95 K CB -0.616 31.903 32.500 0.031 0.000 0.887 95 K HN 0.837 nan 8.250 nan 0.000 0.481 96 G N 2.853 111.654 108.800 0.002 0.000 2.168 96 G HA2 -0.321 3.642 3.960 0.005 0.000 0.263 96 G HA3 -0.321 3.642 3.960 0.005 0.000 0.263 96 G C 0.386 175.290 174.900 0.007 0.000 0.977 96 G CA 0.610 45.715 45.100 0.009 0.000 0.659 96 G HN 0.767 nan 8.290 nan 0.000 0.533 97 E N -0.511 119.687 120.200 -0.004 0.000 2.630 97 E HA 0.254 4.607 4.350 0.005 0.000 0.218 97 E C -0.087 176.521 176.600 0.013 0.000 0.977 97 E CA 0.211 56.614 56.400 0.004 0.000 1.038 97 E CB 0.844 30.543 29.700 -0.002 0.000 1.051 97 E HN 0.304 nan 8.360 nan 0.000 0.487 98 S N 0.676 116.386 115.700 0.016 0.000 2.640 98 S HA 0.386 4.859 4.470 0.005 0.000 0.320 98 S C 0.610 175.246 174.600 0.060 0.000 1.097 98 S CA -0.452 57.779 58.200 0.051 0.000 1.092 98 S CB 1.596 64.834 63.200 0.063 0.000 0.988 98 S HN 0.267 nan 8.310 nan 0.000 0.470 99 A N 2.672 125.535 122.820 0.071 0.000 1.969 99 A HA -0.015 4.308 4.320 0.005 0.000 0.218 99 A C 1.582 179.208 177.584 0.070 0.000 1.169 99 A CA 1.177 53.249 52.037 0.058 0.000 0.635 99 A CB -0.575 18.459 19.000 0.057 0.000 0.810 99 A HN 0.735 nan 8.150 nan 0.000 0.445 100 F N 0.800 120.725 119.950 -0.041 0.000 2.075 100 F HA -0.159 4.371 4.527 0.006 0.000 0.297 100 F C 2.235 178.000 175.800 -0.058 0.000 1.113 100 F CA 2.039 59.996 58.000 -0.071 0.000 1.218 100 F CB -0.408 38.541 39.000 -0.085 0.000 0.984 100 F HN 0.028 nan 8.300 nan 0.000 0.472 101 V N 0.595 120.483 119.914 -0.044 0.000 2.343 101 V HA -0.294 3.829 4.120 0.005 0.000 0.247 101 V C 2.758 178.777 176.094 -0.125 0.000 1.051 101 V CA 1.782 64.009 62.300 -0.121 0.000 1.036 101 V CB -1.656 30.180 31.823 0.022 0.000 0.654 101 V HN 0.490 nan 8.190 nan 0.000 0.451 102 A N 0.050 122.833 122.820 -0.061 0.000 1.902 102 A HA -0.267 4.056 4.320 0.005 0.000 0.217 102 A C 2.206 179.751 177.584 -0.064 0.000 1.181 102 A CA 2.139 54.151 52.037 -0.042 0.000 0.623 102 A CB -0.505 18.489 19.000 -0.011 0.000 0.818 102 A HN 0.556 nan 8.150 nan 0.000 0.443 103 E N -0.409 119.733 120.200 -0.097 0.000 2.152 103 E HA -0.082 4.271 4.350 0.005 0.000 0.192 103 E C 1.931 178.451 176.600 -0.133 0.000 0.983 103 E CA 1.708 58.055 56.400 -0.087 0.000 0.818 103 E CB -0.517 29.141 29.700 -0.070 0.000 0.758 103 E HN 0.514 nan 8.360 nan 0.000 0.467 104 T N 0.439 114.830 114.554 -0.272 0.000 2.708 104 T HA -0.151 4.202 4.350 0.005 0.000 0.266 104 T C 1.822 176.460 174.700 -0.104 0.000 1.037 104 T CA 1.717 63.658 62.100 -0.265 0.000 1.146 104 T CB -0.210 68.398 68.868 -0.433 0.000 0.865 104 T HN 0.205 nan 8.240 nan 0.000 0.435 105 M N 0.641 120.194 119.600 -0.079 0.000 2.117 105 M HA -0.076 4.407 4.480 0.005 0.000 0.262 105 M C 2.494 178.799 176.300 0.008 0.000 1.065 105 M CA 1.314 56.604 55.300 -0.018 0.000 1.114 105 M CB -0.273 32.322 32.600 -0.007 0.000 1.361 105 M HN 0.055 nan 8.290 nan 0.000 0.408 106 E N 0.435 120.637 120.200 0.003 0.000 2.077 106 E HA -0.123 4.230 4.350 0.005 0.000 0.193 106 E C 2.141 178.779 176.600 0.064 0.000 0.989 106 E CA 1.491 57.907 56.400 0.027 0.000 0.800 106 E CB -0.294 29.418 29.700 0.021 0.000 0.746 106 E HN 0.491 nan 8.360 nan 0.000 0.452 107 A N 1.380 124.248 122.820 0.079 0.000 1.902 107 A HA -0.107 4.216 4.320 0.005 0.000 0.217 107 A C 2.415 180.116 177.584 0.194 0.000 1.181 107 A CA 2.081 54.220 52.037 0.171 0.000 0.623 107 A CB -0.558 18.526 19.000 0.140 0.000 0.818 107 A HN 0.269 nan 8.150 nan 0.000 0.443 108 A N -0.229 122.658 122.820 0.112 0.000 1.902 108 A HA -0.164 4.159 4.320 0.005 0.000 0.217 108 A C 2.127 179.774 177.584 0.105 0.000 1.181 108 A CA 1.868 53.970 52.037 0.109 0.000 0.623 108 A CB -0.416 18.625 19.000 0.067 0.000 0.818 108 A HN 0.548 nan 8.150 nan 0.000 0.443 109 K N -0.691 119.754 120.400 0.074 0.000 2.025 109 K HA -0.158 4.165 4.320 0.005 0.000 0.207 109 K C 2.123 178.741 176.600 0.031 0.000 1.049 109 K CA 1.504 57.820 56.287 0.048 0.000 0.933 109 K CB -0.146 32.373 32.500 0.032 0.000 0.714 109 K HN 0.678 nan 8.250 nan 0.000 0.438 110 E N 0.176 120.393 120.200 0.027 0.000 2.204 110 E HA -0.190 4.163 4.350 0.005 0.000 0.195 110 E C 0.727 177.194 176.600 -0.222 0.000 0.990 110 E CA 1.226 57.577 56.400 -0.082 0.000 0.821 110 E CB 0.135 29.782 29.700 -0.087 0.000 0.750 110 E HN 0.416 nan 8.360 nan 0.000 0.477 111 H N -1.232 117.862 119.070 0.040 0.000 2.592 111 H HA 0.259 4.817 4.556 0.004 0.000 0.279 111 H C -0.044 175.309 175.328 0.042 0.000 1.089 111 H CA 0.517 56.590 56.048 0.042 0.000 1.150 111 H CB 1.003 30.801 29.762 0.059 0.000 1.575 111 H HN -0.013 nan 8.280 nan 0.000 0.547 112 S N 0.919 116.680 115.700 0.101 0.000 3.631 112 S HA -0.175 4.298 4.470 0.005 0.000 0.366 112 S C -0.003 174.657 174.600 0.099 0.000 0.993 112 S CA -0.161 58.087 58.200 0.080 0.000 1.167 112 S CB -1.676 61.557 63.200 0.054 0.000 0.909 112 S HN 0.365 nan 8.310 nan 0.000 0.478 113 L N 1.264 122.559 121.223 0.119 0.000 2.418 113 L HA 0.362 4.705 4.340 0.005 0.000 0.265 113 L C 1.091 178.016 176.870 0.093 0.000 1.143 113 L CA -0.516 54.395 54.840 0.118 0.000 0.809 113 L CB 0.837 42.978 42.059 0.137 0.000 1.124 113 L HN 0.182 nan 8.230 nan 0.000 0.456 114 T N 2.831 117.440 114.554 0.092 0.000 2.737 114 T HA 0.415 4.768 4.350 0.005 0.000 0.296 114 T C -0.132 174.603 174.700 0.058 0.000 0.922 114 T CA -0.326 61.820 62.100 0.077 0.000 1.079 114 T CB 0.396 69.313 68.868 0.082 0.000 0.892 114 T HN 0.442 nan 8.240 nan 0.000 0.514 115 V N 0.716 120.671 119.914 0.068 0.000 3.147 115 V HA 0.737 4.860 4.120 0.005 0.000 0.306 115 V C -1.489 174.681 176.094 0.126 0.000 1.209 115 V CA -1.248 61.095 62.300 0.072 0.000 1.023 115 V CB 2.716 34.575 31.823 0.060 0.000 1.059 115 V HN 0.511 nan 8.190 nan 0.000 0.435 116 D N 2.210 122.732 120.400 0.203 0.000 2.256 116 D HA 0.692 5.335 4.640 0.005 0.000 0.246 116 D C -0.724 175.704 176.300 0.214 0.000 1.042 116 D CA -0.044 54.091 54.000 0.225 0.000 0.841 116 D CB 2.368 43.360 40.800 0.321 0.000 1.223 116 D HN 0.631 nan 8.370 nan 0.000 0.470 117 L N 2.650 123.964 121.223 0.151 0.000 2.307 117 L HA 0.621 4.964 4.340 0.005 0.000 0.284 117 L C -0.087 176.856 176.870 0.122 0.000 1.023 117 L CA -0.748 54.172 54.840 0.134 0.000 0.810 117 L CB 0.988 43.103 42.059 0.093 0.000 1.231 117 L HN 0.224 nan 8.230 nan 0.000 0.423 118 L N 1.147 122.453 121.223 0.139 0.000 2.600 118 L HA 0.827 5.170 4.340 0.005 0.000 0.257 118 L C -1.378 175.557 176.870 0.109 0.000 1.048 118 L CA -0.832 54.071 54.840 0.106 0.000 0.869 118 L CB 2.427 44.542 42.059 0.094 0.000 1.482 118 L HN 0.691 nan 8.230 nan 0.000 0.408 119 E N -0.319 119.926 120.200 0.074 0.000 2.413 119 E HA 0.641 4.994 4.350 0.005 0.000 0.277 119 E C 0.162 176.788 176.600 0.043 0.000 0.958 119 E CA -0.551 55.893 56.400 0.074 0.000 0.779 119 E CB 1.864 31.605 29.700 0.068 0.000 1.278 119 E HN 1.144 nan 8.360 nan 0.000 0.456 120 G N 2.397 111.224 108.800 0.045 0.000 2.672 120 G HA2 -0.472 3.490 3.960 0.005 0.000 0.324 120 G HA3 -0.472 3.490 3.960 0.005 0.000 0.324 120 G C 0.624 175.507 174.900 -0.028 0.000 1.286 120 G CA 1.025 46.128 45.100 0.005 0.000 1.004 120 G HN 0.779 nan 8.290 nan 0.000 0.548 121 D N 0.845 121.224 120.400 -0.036 0.000 2.309 121 D HA 0.017 4.660 4.640 0.005 0.000 0.212 121 D C 2.419 178.690 176.300 -0.049 0.000 0.968 121 D CA 1.669 55.639 54.000 -0.049 0.000 0.882 121 D CB -0.187 40.584 40.800 -0.048 0.000 0.918 121 D HN 0.660 nan 8.370 nan 0.000 0.503 122 E N -0.524 119.654 120.200 -0.037 0.000 2.153 122 E HA -0.138 4.215 4.350 0.005 0.000 0.194 122 E C 2.133 178.692 176.600 -0.068 0.000 0.988 122 E CA 0.608 56.973 56.400 -0.059 0.000 0.811 122 E CB 0.061 29.739 29.700 -0.036 0.000 0.746 122 E HN 0.438 nan 8.360 nan 0.000 0.466 123 I N 1.365 121.940 120.570 0.008 0.000 2.202 123 I HA -0.274 3.899 4.170 0.005 0.000 0.242 123 I C 1.819 177.995 176.117 0.098 0.000 1.091 123 I CA 1.263 62.638 61.300 0.125 0.000 1.368 123 I CB -0.338 37.727 38.000 0.109 0.000 1.058 123 I HN 0.101 nan 8.210 nan 0.000 0.410 124 N N 0.621 119.324 118.700 0.004 0.000 2.223 124 N HA -0.160 4.583 4.740 0.005 0.000 0.185 124 N C 1.733 177.222 175.510 -0.035 0.000 1.016 124 N CA 0.852 53.898 53.050 -0.008 0.000 0.863 124 N CB -0.004 38.451 38.487 -0.053 0.000 0.983 124 N HN 0.340 nan 8.380 nan 0.000 0.429 125 K N 0.896 121.248 120.400 -0.081 0.000 2.103 125 K HA -0.062 4.261 4.320 0.005 0.000 0.204 125 K C 2.121 178.598 176.600 -0.205 0.000 1.052 125 K CA 0.580 56.795 56.287 -0.120 0.000 0.945 125 K CB -0.048 32.381 32.500 -0.118 0.000 0.722 125 K HN 0.138 nan 8.250 nan 0.000 0.443 126 R N -0.058 120.241 120.500 -0.336 0.000 2.092 126 R HA -0.086 4.257 4.340 0.005 0.000 0.231 126 R C 0.078 175.931 176.300 -0.744 0.000 1.119 126 R CA 0.920 56.607 56.100 -0.688 0.000 0.970 126 R CB 0.302 29.878 30.300 -1.206 0.000 0.864 126 R HN 0.137 nan 8.270 nan 0.000 0.440 127 W N 1.738 122.964 121.300 -0.124 0.000 2.453 127 W HA 0.359 5.024 4.660 0.008 0.000 0.298 127 W C -2.577 173.922 176.519 -0.034 0.000 0.983 127 W CA -2.816 54.471 57.345 -0.096 0.000 1.600 127 W CB 0.852 30.198 29.460 -0.190 0.000 1.430 127 W HN -0.072 nan 8.180 nan 0.000 0.422 128 P HA 0.056 nan 4.420 nan 0.000 0.262 128 P C 1.010 178.282 177.300 -0.046 0.000 1.182 128 P CA 1.987 65.086 63.100 -0.001 0.000 0.761 128 P CB 0.706 32.377 31.700 -0.049 0.000 0.795 129 G N 2.512 111.272 108.800 -0.067 0.000 2.253 129 G HA2 -0.169 3.794 3.960 0.005 0.000 0.209 129 G HA3 -0.169 3.794 3.960 0.005 0.000 0.209 129 G C 0.039 175.033 174.900 0.157 0.000 0.997 129 G CA -0.491 44.516 45.100 -0.155 0.000 0.640 129 G HN 0.464 nan 8.290 nan 0.000 0.496 130 I N 2.512 123.193 120.570 0.185 0.000 2.359 130 I HA 0.521 4.694 4.170 0.005 0.000 0.294 130 I C 0.254 176.383 176.117 0.020 0.000 0.987 130 I CA -0.075 61.319 61.300 0.158 0.000 1.225 130 I CB 1.932 40.038 38.000 0.177 0.000 1.366 130 I HN 0.214 nan 8.210 nan 0.000 0.466 131 T N 3.541 118.066 114.554 -0.049 0.000 3.068 131 T HA 0.544 4.897 4.350 0.005 0.000 0.364 131 T C -0.458 174.108 174.700 -0.223 0.000 1.161 131 T CA -0.702 61.316 62.100 -0.138 0.000 1.155 131 T CB 0.416 69.190 68.868 -0.157 0.000 1.060 131 T HN 0.341 nan 8.240 nan 0.000 0.513 132 V N 0.429 120.171 119.914 -0.287 0.000 2.850 132 V HA 0.837 4.960 4.120 0.005 0.000 0.315 132 V C -2.788 173.038 176.094 -0.447 0.000 1.064 132 V CA -2.992 59.026 62.300 -0.470 0.000 0.979 132 V CB 0.958 32.364 31.823 -0.696 0.000 1.039 132 V HN 0.446 nan 8.190 nan 0.000 0.452 133 P HA 0.236 nan 4.420 nan 0.000 0.272 133 P C 0.564 177.761 177.300 -0.171 0.000 1.230 133 P CA -0.172 62.722 63.100 -0.343 0.000 0.788 133 P CB 0.480 31.986 31.700 -0.325 0.000 0.949 134 E N 0.831 120.987 120.200 -0.074 0.000 2.265 134 E HA -0.197 4.156 4.350 0.005 0.000 0.196 134 E C 0.906 177.541 176.600 0.057 0.000 0.996 134 E CA 1.179 57.569 56.400 -0.015 0.000 0.832 134 E CB -0.463 29.226 29.700 -0.018 0.000 0.756 134 E HN 0.595 nan 8.360 nan 0.000 0.491 135 N N -0.669 118.103 118.700 0.120 0.000 2.383 135 N HA -0.073 4.670 4.740 0.005 0.000 0.192 135 N C -0.295 175.384 175.510 0.281 0.000 1.141 135 N CA -0.048 53.106 53.050 0.173 0.000 0.851 135 N CB 0.118 38.700 38.487 0.158 0.000 0.976 135 N HN -0.072 nan 8.380 nan 0.000 0.465 136 Y N 1.529 121.830 120.300 0.002 0.000 2.320 136 Y HA 0.322 4.875 4.550 0.004 0.000 0.324 136 Y C 0.251 176.164 175.900 0.022 0.000 1.190 136 Y CA -1.599 56.509 58.100 0.012 0.000 1.215 136 Y CB 0.754 39.172 38.460 -0.071 0.000 1.221 136 Y HN 0.221 nan 8.280 nan 0.000 0.486 137 N N 0.893 119.684 118.700 0.150 0.000 2.453 137 N HA 0.854 5.597 4.740 0.005 0.000 0.290 137 N C -1.673 173.953 175.510 0.192 0.000 1.250 137 N CA -0.946 52.187 53.050 0.137 0.000 0.815 137 N CB 1.900 40.442 38.487 0.091 0.000 1.381 137 N HN 0.610 nan 8.380 nan 0.000 0.510 138 A N -0.522 122.414 122.820 0.194 0.000 2.606 138 A HA 0.735 5.058 4.320 0.005 0.000 0.293 138 A C -1.613 176.095 177.584 0.207 0.000 1.082 138 A CA -0.788 51.399 52.037 0.250 0.000 0.685 138 A CB 1.126 20.324 19.000 0.330 0.000 1.284 138 A HN 0.815 nan 8.150 nan 0.000 0.408 139 I N 0.718 121.408 120.570 0.200 0.000 2.499 139 I HA 0.696 4.869 4.170 0.005 0.000 0.288 139 I C -1.966 174.292 176.117 0.236 0.000 1.048 139 I CA -0.787 60.618 61.300 0.176 0.000 1.062 139 I CB 1.217 39.264 38.000 0.078 0.000 1.238 139 I HN 0.647 nan 8.210 nan 0.000 0.426 140 F N 7.506 127.530 119.950 0.123 0.000 2.458 140 F HA 0.483 5.012 4.527 0.003 0.000 0.336 140 F C -0.429 175.428 175.800 0.095 0.000 1.114 140 F CA -0.489 57.581 58.000 0.118 0.000 0.987 140 F CB 1.414 40.589 39.000 0.291 0.000 1.130 140 F HN 0.506 nan 8.300 nan 0.000 0.458 141 E N 8.502 128.302 120.200 -0.666 0.000 2.063 141 E HA 0.319 4.672 4.350 0.005 0.000 0.265 141 E C -2.019 174.049 176.600 -0.888 0.000 0.919 141 E CA -2.323 53.753 56.400 -0.540 0.000 0.756 141 E CB 1.229 30.741 29.700 -0.314 0.000 1.120 141 E HN 0.383 nan 8.360 nan 0.000 0.414 142 P HA -0.084 nan 4.420 nan 0.000 0.223 142 P C -0.051 177.187 177.300 -0.104 0.000 1.151 142 P CA 1.006 63.866 63.100 -0.400 0.000 0.787 142 P CB 0.234 31.947 31.700 0.022 0.000 0.788 143 N N -0.636 118.039 118.700 -0.041 0.000 2.230 143 N HA 0.025 4.768 4.740 0.005 0.000 0.202 143 N C 0.734 176.352 175.510 0.181 0.000 1.119 143 N CA -0.208 52.926 53.050 0.141 0.000 0.851 143 N CB 0.191 38.805 38.487 0.212 0.000 0.990 143 N HN 0.203 nan 8.380 nan 0.000 0.497 144 S N -1.140 114.513 115.700 -0.078 0.000 2.647 144 S HA 0.920 5.393 4.470 0.005 0.000 0.284 144 S C 0.645 175.303 174.600 0.097 0.000 1.134 144 S CA -0.182 57.928 58.200 -0.151 0.000 1.027 144 S CB 1.689 64.524 63.200 -0.608 0.000 1.180 144 S HN 0.189 nan 8.310 nan 0.000 0.521 145 G N -1.108 107.761 108.800 0.115 0.000 2.552 145 G HA2 0.416 4.379 3.960 0.005 0.000 0.137 145 G HA3 0.416 4.379 3.960 0.005 0.000 0.137 145 G C -1.850 173.054 174.900 0.005 0.000 1.135 145 G CA -0.029 45.076 45.100 0.009 0.000 1.047 145 G HN 1.147 nan 8.290 nan 0.000 0.501 146 V N 1.052 120.865 119.914 -0.168 0.000 2.588 146 V HA 0.654 4.777 4.120 0.005 0.000 0.304 146 V C -0.279 175.574 176.094 -0.402 0.000 1.042 146 V CA -0.502 61.690 62.300 -0.180 0.000 0.877 146 V CB 1.419 33.204 31.823 -0.064 0.000 0.996 146 V HN 0.609 nan 8.190 nan 0.000 0.425 147 L N 4.050 125.027 121.223 -0.411 0.000 2.322 147 L HA 0.573 4.916 4.340 0.005 0.000 0.279 147 L C -0.948 175.423 176.870 -0.833 0.000 1.036 147 L CA -0.388 54.123 54.840 -0.549 0.000 0.807 147 L CB 1.485 43.233 42.059 -0.519 0.000 1.226 147 L HN 0.483 nan 8.230 nan 0.000 0.433 148 F N 0.924 120.675 119.950 -0.332 0.000 2.351 148 F HA 0.126 4.656 4.527 0.005 0.000 0.362 148 F C 1.551 177.120 175.800 -0.385 0.000 1.131 148 F CA -0.423 57.370 58.000 -0.345 0.000 1.187 148 F CB 0.774 39.599 39.000 -0.292 0.000 1.434 148 F HN 0.579 nan 8.300 nan 0.000 0.553 149 S N 0.645 116.059 115.700 -0.477 0.000 2.368 149 S HA -0.208 4.265 4.470 0.005 0.000 0.225 149 S C 1.626 176.019 174.600 -0.345 0.000 1.030 149 S CA 1.345 59.101 58.200 -0.740 0.000 0.999 149 S CB -0.319 62.005 63.200 -1.460 0.000 0.844 149 S HN 0.662 nan 8.310 nan 0.000 0.459 150 E N 1.677 121.743 120.200 -0.222 0.000 2.106 150 E HA -0.082 4.271 4.350 0.005 0.000 0.192 150 E C 1.913 178.411 176.600 -0.170 0.000 0.984 150 E CA 1.044 57.364 56.400 -0.133 0.000 0.806 150 E CB -0.255 29.405 29.700 -0.068 0.000 0.750 150 E HN 0.465 nan 8.360 nan 0.000 0.458 151 N N 0.506 119.103 118.700 -0.172 0.000 2.166 151 N HA -0.130 4.613 4.740 0.005 0.000 0.186 151 N C 1.746 177.122 175.510 -0.223 0.000 1.019 151 N CA 0.891 53.792 53.050 -0.247 0.000 0.856 151 N CB -0.571 37.834 38.487 -0.138 0.000 0.993 151 N HN 0.199 nan 8.380 nan 0.000 0.426 152 C N 0.626 119.840 119.300 -0.142 0.000 2.432 152 C HA 0.001 4.464 4.460 0.005 0.000 0.277 152 C C 2.706 177.649 174.990 -0.078 0.000 1.249 152 C CA 0.160 59.109 59.018 -0.114 0.000 1.725 152 C CB -1.051 26.703 27.740 0.025 0.000 2.028 152 C HN 0.407 nan 8.230 nan 0.000 0.477 153 I N 0.265 120.835 120.570 0.001 0.000 2.252 153 I HA -0.191 3.982 4.170 0.005 0.000 0.245 153 I C 2.851 178.946 176.117 -0.038 0.000 1.102 153 I CA 1.416 62.723 61.300 0.012 0.000 1.385 153 I CB -0.544 37.377 38.000 -0.133 0.000 1.064 153 I HN 0.316 nan 8.210 nan 0.000 0.414 154 R N 1.109 121.524 120.500 -0.141 0.000 2.081 154 R HA -0.172 4.171 4.340 0.005 0.000 0.235 154 R C 2.373 178.617 176.300 -0.094 0.000 1.131 154 R CA 1.568 57.571 56.100 -0.163 0.000 0.960 154 R CB -0.228 29.858 30.300 -0.357 0.000 0.856 154 R HN 0.353 nan 8.270 nan 0.000 0.436 155 A N 0.080 122.820 122.820 -0.135 0.000 1.877 155 A HA -0.181 4.142 4.320 0.005 0.000 0.216 155 A C 1.894 179.515 177.584 0.062 0.000 1.186 155 A CA 1.189 53.233 52.037 0.012 0.000 0.620 155 A CB -0.815 18.146 19.000 -0.064 0.000 0.822 155 A HN 0.432 nan 8.150 nan 0.000 0.443 156 Y N -0.202 120.073 120.300 -0.042 0.000 2.224 156 Y HA -0.163 4.390 4.550 0.005 0.000 0.289 156 Y C 2.543 178.475 175.900 0.053 0.000 1.146 156 Y CA 1.342 59.403 58.100 -0.065 0.000 1.182 156 Y CB -0.592 37.807 38.460 -0.102 0.000 0.983 156 Y HN 0.375 nan 8.280 nan 0.000 0.524 157 R N 0.566 121.180 120.500 0.189 0.000 2.073 157 R HA -0.171 4.172 4.340 0.005 0.000 0.234 157 R C 1.983 178.363 176.300 0.134 0.000 1.134 157 R CA 1.881 58.056 56.100 0.124 0.000 0.952 157 R CB -0.164 30.175 30.300 0.065 0.000 0.850 157 R HN 0.382 nan 8.270 nan 0.000 0.433 158 E N 0.322 120.609 120.200 0.144 0.000 2.077 158 E HA -0.192 4.161 4.350 0.005 0.000 0.193 158 E C 2.078 178.781 176.600 0.171 0.000 0.989 158 E CA 1.390 57.883 56.400 0.156 0.000 0.800 158 E CB -0.060 29.759 29.700 0.197 0.000 0.746 158 E HN 0.361 nan 8.360 nan 0.000 0.452 159 L N 0.411 121.768 121.223 0.224 0.000 2.056 159 L HA -0.124 4.219 4.340 0.005 0.000 0.207 159 L C 2.561 179.574 176.870 0.239 0.000 1.078 159 L CA 0.908 55.909 54.840 0.269 0.000 0.749 159 L CB -0.405 41.905 42.059 0.419 0.000 0.901 159 L HN 0.134 nan 8.230 nan 0.000 0.433 160 A N 0.062 123.032 122.820 0.251 0.000 1.873 160 A HA -0.211 4.112 4.320 0.005 0.000 0.215 160 A C 2.172 179.807 177.584 0.086 0.000 1.186 160 A CA 1.611 53.735 52.037 0.146 0.000 0.616 160 A CB -0.441 18.637 19.000 0.130 0.000 0.823 160 A HN 0.428 nan 8.150 nan 0.000 0.442 161 E N -0.230 120.024 120.200 0.089 0.000 2.110 161 E HA -0.108 4.245 4.350 0.005 0.000 0.193 161 E C 2.223 178.861 176.600 0.065 0.000 0.988 161 E CA 0.901 57.340 56.400 0.065 0.000 0.804 161 E CB -0.288 29.450 29.700 0.063 0.000 0.745 161 E HN 0.620 nan 8.360 nan 0.000 0.458 162 A N 1.305 124.173 122.820 0.079 0.000 2.019 162 A HA -0.150 4.173 4.320 0.005 0.000 0.219 162 A C 1.866 179.482 177.584 0.053 0.000 1.164 162 A CA 1.036 53.114 52.037 0.068 0.000 0.644 162 A CB -0.246 18.803 19.000 0.082 0.000 0.805 162 A HN 0.074 nan 8.150 nan 0.000 0.449 163 R N -1.493 119.037 120.500 0.049 0.000 2.334 163 R HA 0.227 4.570 4.340 0.005 0.000 0.220 163 R C 1.150 177.465 176.300 0.025 0.000 0.917 163 R CA 0.554 56.669 56.100 0.026 0.000 1.073 163 R CB 0.050 30.351 30.300 0.000 0.000 1.056 163 R HN 0.661 nan 8.270 nan 0.000 0.506 164 G N 0.304 109.126 108.800 0.037 0.000 2.201 164 G HA2 -0.257 3.706 3.960 0.005 0.000 0.212 164 G HA3 -0.257 3.706 3.960 0.005 0.000 0.212 164 G C 0.278 175.212 174.900 0.058 0.000 0.994 164 G CA -0.173 44.955 45.100 0.045 0.000 0.644 164 G HN 0.471 nan 8.290 nan 0.000 0.508 165 A N 0.574 123.418 122.820 0.041 0.000 2.483 165 A HA 0.563 4.886 4.320 0.005 0.000 0.238 165 A C 0.469 178.065 177.584 0.021 0.000 1.070 165 A CA 0.485 52.538 52.037 0.027 0.000 0.770 165 A CB 0.393 19.394 19.000 0.003 0.000 1.008 165 A HN 0.211 nan 8.150 nan 0.000 0.497 166 K N 1.329 121.722 120.400 -0.012 0.000 2.182 166 K HA 0.547 4.870 4.320 0.005 0.000 0.262 166 K C -1.252 175.270 176.600 -0.129 0.000 0.957 166 K CA -0.540 55.724 56.287 -0.038 0.000 0.842 166 K CB 1.892 34.394 32.500 0.005 0.000 1.099 166 K HN 0.342 nan 8.250 nan 0.000 0.438 167 V N 3.800 123.655 119.914 -0.098 0.000 2.407 167 V HA 0.242 4.365 4.120 0.005 0.000 0.291 167 V C -0.697 175.317 176.094 -0.132 0.000 1.018 167 V CA -1.005 61.222 62.300 -0.123 0.000 0.842 167 V CB 1.471 33.251 31.823 -0.071 0.000 0.996 167 V HN 0.511 nan 8.190 nan 0.000 0.426 168 L N 6.730 127.835 121.223 -0.196 0.000 2.264 168 L HA 0.638 4.981 4.340 0.005 0.000 0.287 168 L C 0.654 177.416 176.870 -0.180 0.000 1.039 168 L CA 0.461 55.188 54.840 -0.187 0.000 0.829 168 L CB 1.185 43.067 42.059 -0.295 0.000 1.211 168 L HN 0.863 nan 8.230 nan 0.000 0.427 169 T N 0.264 114.729 114.554 -0.150 0.000 2.881 169 T HA 0.343 4.696 4.350 0.005 0.000 0.278 169 T C 0.399 174.973 174.700 -0.211 0.000 0.982 169 T CA -0.286 61.662 62.100 -0.254 0.000 0.989 169 T CB 0.550 69.219 68.868 -0.331 0.000 1.058 169 T HN 0.650 nan 8.240 nan 0.000 0.529 170 H N -1.532 117.451 119.070 -0.145 0.000 2.776 170 H HA -0.125 4.434 4.556 0.005 0.000 0.300 170 H C -0.428 174.768 175.328 -0.221 0.000 1.161 170 H CA 1.182 57.113 56.048 -0.195 0.000 1.147 170 H CB -2.430 27.275 29.762 -0.095 0.000 1.366 170 H HN 0.735 nan 8.280 nan 0.000 0.397 171 T N 0.871 115.305 114.554 -0.200 0.000 2.930 171 T HA 0.323 4.676 4.350 0.005 0.000 0.313 171 T C 0.498 175.049 174.700 -0.249 0.000 1.019 171 T CA -0.718 61.276 62.100 -0.176 0.000 1.004 171 T CB 1.892 70.682 68.868 -0.129 0.000 0.987 171 T HN 0.268 nan 8.240 nan 0.000 0.456 172 R N 3.020 123.367 120.500 -0.255 0.000 2.265 172 R HA 0.503 4.846 4.340 0.005 0.000 0.314 172 R C -0.441 175.730 176.300 -0.216 0.000 1.053 172 R CA -0.400 55.529 56.100 -0.285 0.000 0.931 172 R CB 0.490 30.616 30.300 -0.291 0.000 1.024 172 R HN 0.386 nan 8.270 nan 0.000 0.457 173 V N 5.194 124.970 119.914 -0.230 0.000 2.555 173 V HA 0.028 4.151 4.120 0.005 0.000 0.286 173 V C 0.737 176.671 176.094 -0.267 0.000 1.044 173 V CA 0.420 62.561 62.300 -0.266 0.000 1.026 173 V CB 1.374 32.997 31.823 -0.333 0.000 0.981 173 V HN 0.947 nan 8.190 nan 0.000 0.480 174 E N 2.065 122.110 120.200 -0.257 0.000 2.413 174 E HA 0.171 4.524 4.350 0.005 0.000 0.203 174 E C -0.174 176.305 176.600 -0.202 0.000 0.957 174 E CA 0.091 56.385 56.400 -0.176 0.000 0.950 174 E CB 0.734 30.367 29.700 -0.111 0.000 0.957 174 E HN 0.744 nan 8.360 nan 0.000 0.497 175 D N -1.245 118.940 120.400 -0.357 0.000 2.671 175 D HA 0.313 4.956 4.640 0.005 0.000 0.273 175 D C -1.763 174.230 176.300 -0.512 0.000 1.264 175 D CA -0.578 53.251 54.000 -0.285 0.000 0.788 175 D CB 1.263 42.011 40.800 -0.085 0.000 1.324 175 D HN -0.204 nan 8.370 nan 0.000 0.424 176 F N 0.504 120.457 119.950 0.005 0.000 2.576 176 F HA 0.415 4.945 4.527 0.005 0.000 0.313 176 F C -0.284 175.501 175.800 -0.024 0.000 1.078 176 F CA -0.826 57.169 58.000 -0.010 0.000 0.921 176 F CB 2.066 41.059 39.000 -0.012 0.000 1.232 176 F HN -0.039 nan 8.300 nan 0.000 0.459 177 D N 2.816 123.304 120.400 0.147 0.000 2.473 177 D HA 0.379 5.022 4.640 0.005 0.000 0.253 177 D C -1.350 174.950 176.300 0.000 0.000 1.233 177 D CA -0.219 53.813 54.000 0.054 0.000 0.908 177 D CB 0.920 41.740 40.800 0.034 0.000 1.170 177 D HN 0.222 nan 8.370 nan 0.000 0.558 178 I N 2.312 122.822 120.570 -0.100 0.000 2.354 178 I HA 0.398 4.571 4.170 0.005 0.000 0.292 178 I C 0.430 176.446 176.117 -0.167 0.000 0.989 178 I CA -0.613 60.544 61.300 -0.238 0.000 1.188 178 I CB 1.077 38.662 38.000 -0.690 0.000 1.342 178 I HN 0.195 nan 8.210 nan 0.000 0.457 179 S N 7.368 123.019 115.700 -0.082 0.000 2.648 179 S HA 0.511 4.984 4.470 0.005 0.000 0.305 179 S C -1.602 173.009 174.600 0.019 0.000 1.094 179 S CA -1.044 57.151 58.200 -0.009 0.000 0.983 179 S CB 2.090 65.296 63.200 0.010 0.000 1.101 179 S HN 0.465 nan 8.310 nan 0.000 0.514 180 P HA -0.129 nan 4.420 nan 0.000 0.219 180 P C 0.336 177.660 177.300 0.041 0.000 1.146 180 P CA 1.402 64.534 63.100 0.053 0.000 0.808 180 P CB -0.015 31.710 31.700 0.042 0.000 0.779 181 D N -1.277 119.143 120.400 0.034 0.000 2.469 181 D HA 0.073 4.716 4.640 0.005 0.000 0.215 181 D C 0.192 176.525 176.300 0.056 0.000 1.154 181 D CA -0.146 53.877 54.000 0.038 0.000 0.832 181 D CB 0.288 41.104 40.800 0.027 0.000 1.008 181 D HN 0.202 nan 8.370 nan 0.000 0.506 182 S N -0.708 115.024 115.700 0.053 0.000 2.587 182 S HA 0.587 5.060 4.470 0.005 0.000 0.269 182 S C -0.909 173.718 174.600 0.045 0.000 1.154 182 S CA -0.544 57.706 58.200 0.084 0.000 0.824 182 S CB 1.754 65.026 63.200 0.120 0.000 1.118 182 S HN 0.419 nan 8.310 nan 0.000 0.462 183 V N -1.252 118.698 119.914 0.059 0.000 2.914 183 V HA 0.933 5.056 4.120 0.005 0.000 0.314 183 V C -0.861 175.276 176.094 0.071 0.000 1.084 183 V CA -0.750 61.573 62.300 0.037 0.000 0.963 183 V CB 1.579 33.419 31.823 0.028 0.000 1.025 183 V HN 1.283 nan 8.190 nan 0.000 0.432 184 K N 3.384 123.831 120.400 0.079 0.000 2.501 184 K HA 0.749 5.072 4.320 0.005 0.000 0.252 184 K C -1.315 175.335 176.600 0.082 0.000 0.934 184 K CA -0.845 55.490 56.287 0.081 0.000 0.797 184 K CB 2.345 34.877 32.500 0.055 0.000 1.270 184 K HN 1.022 nan 8.250 nan 0.000 0.431 185 I N -0.425 120.179 120.570 0.056 0.000 2.603 185 I HA 0.543 4.716 4.170 0.005 0.000 0.300 185 I C -0.930 175.155 176.117 -0.053 0.000 1.017 185 I CA -0.756 60.512 61.300 -0.052 0.000 1.098 185 I CB 2.126 40.089 38.000 -0.062 0.000 1.279 185 I HN 0.528 nan 8.210 nan 0.000 0.437 186 E N 3.343 123.454 120.200 -0.147 0.000 2.187 186 E HA 0.556 4.909 4.350 0.005 0.000 0.268 186 E C -0.860 175.672 176.600 -0.112 0.000 0.896 186 E CA -0.730 55.608 56.400 -0.104 0.000 0.766 186 E CB 2.377 32.015 29.700 -0.104 0.000 1.142 186 E HN 0.842 nan 8.360 nan 0.000 0.408 187 T N -1.707 112.815 114.554 -0.054 0.000 2.864 187 T HA 0.520 4.873 4.350 0.005 0.000 0.299 187 T C 0.608 175.286 174.700 -0.035 0.000 1.166 187 T CA -0.336 61.733 62.100 -0.051 0.000 1.007 187 T CB 1.549 70.412 68.868 -0.008 0.000 1.219 187 T HN 0.320 nan 8.240 nan 0.000 0.506 188 A N 0.866 123.661 122.820 -0.042 0.000 2.121 188 A HA 0.058 4.381 4.320 0.005 0.000 0.218 188 A C 1.696 179.272 177.584 -0.014 0.000 1.154 188 A CA 1.310 53.327 52.037 -0.032 0.000 0.679 188 A CB -1.098 17.879 19.000 -0.038 0.000 0.795 188 A HN 0.898 nan 8.150 nan 0.000 0.458 189 N N -1.077 117.630 118.700 0.011 0.000 2.280 189 N HA 0.392 5.135 4.740 0.005 0.000 0.192 189 N C 0.388 175.934 175.510 0.060 0.000 1.109 189 N CA 0.311 53.387 53.050 0.043 0.000 0.855 189 N CB 0.509 39.035 38.487 0.064 0.000 0.974 189 N HN 0.562 nan 8.380 nan 0.000 0.482 190 G N -0.525 108.281 108.800 0.009 0.000 2.340 190 G HA2 -0.059 3.904 3.960 0.005 0.000 0.527 190 G HA3 -0.059 3.904 3.960 0.005 0.000 0.527 190 G C -1.348 173.427 174.900 -0.210 0.000 1.381 190 G CA -0.943 44.078 45.100 -0.131 0.000 1.001 190 G HN -0.011 nan 8.290 nan 0.000 0.626 191 S N -0.337 115.134 115.700 -0.381 0.000 2.509 191 S HA 0.845 5.318 4.470 0.005 0.000 0.297 191 S C -1.143 173.128 174.600 -0.548 0.000 1.118 191 S CA -0.338 57.693 58.200 -0.283 0.000 1.074 191 S CB 1.162 64.273 63.200 -0.148 0.000 1.038 191 S HN 0.524 nan 8.310 nan 0.000 0.498 192 Y N 0.463 120.768 120.300 0.009 0.000 2.512 192 Y HA 0.572 5.125 4.550 0.005 0.000 0.348 192 Y C 0.627 176.561 175.900 0.056 0.000 0.990 192 Y CA -0.888 57.246 58.100 0.057 0.000 1.033 192 Y CB 2.047 40.529 38.460 0.037 0.000 1.259 192 Y HN 0.676 nan 8.280 nan 0.000 0.461 193 T N -0.564 114.129 114.554 0.232 0.000 2.924 193 T HA 1.000 5.353 4.350 0.005 0.000 0.291 193 T C -0.631 174.028 174.700 -0.068 0.000 1.045 193 T CA -0.579 61.606 62.100 0.142 0.000 1.015 193 T CB 2.068 71.075 68.868 0.231 0.000 1.103 193 T HN 1.061 nan 8.240 nan 0.000 0.496 194 A N 0.883 123.613 122.820 -0.149 0.000 2.536 194 A HA 0.665 4.988 4.320 0.005 0.000 0.293 194 A C -0.126 177.428 177.584 -0.050 0.000 1.119 194 A CA -0.637 51.177 52.037 -0.372 0.000 0.654 194 A CB 0.580 19.519 19.000 -0.101 0.000 1.291 194 A HN 0.688 nan 8.150 nan 0.000 0.439 195 D N 0.220 120.632 120.400 0.019 0.000 2.213 195 D HA 0.126 4.769 4.640 0.005 0.000 0.205 195 D C -0.001 176.332 176.300 0.055 0.000 0.961 195 D CA 1.317 55.383 54.000 0.109 0.000 0.853 195 D CB 0.275 41.150 40.800 0.124 0.000 0.967 195 D HN 0.319 nan 8.370 nan 0.000 0.496 196 K N 0.195 120.613 120.400 0.029 0.000 2.477 196 K HA 0.490 4.813 4.320 0.005 0.000 0.255 196 K C -1.115 175.492 176.600 0.011 0.000 0.952 196 K CA -0.920 55.379 56.287 0.020 0.000 0.826 196 K CB 2.904 35.415 32.500 0.019 0.000 1.331 196 K HN -0.087 nan 8.250 nan 0.000 0.437 197 L N 2.095 123.324 121.223 0.011 0.000 2.385 197 L HA 0.579 4.922 4.340 0.005 0.000 0.273 197 L C -1.310 175.565 176.870 0.008 0.000 0.990 197 L CA -0.478 54.371 54.840 0.014 0.000 0.821 197 L CB 1.415 43.489 42.059 0.025 0.000 1.279 197 L HN 0.592 nan 8.230 nan 0.000 0.412 198 I N 5.295 125.869 120.570 0.006 0.000 2.378 198 I HA 0.464 4.637 4.170 0.005 0.000 0.291 198 I C -0.888 175.242 176.117 0.021 0.000 0.992 198 I CA -0.867 60.435 61.300 0.005 0.000 1.154 198 I CB 1.957 39.951 38.000 -0.011 0.000 1.315 198 I HN 0.258 nan 8.210 nan 0.000 0.448 199 V N 5.153 125.079 119.914 0.020 0.000 2.357 199 V HA 0.378 4.501 4.120 0.005 0.000 0.284 199 V C -0.003 176.130 176.094 0.064 0.000 1.018 199 V CA -0.362 61.962 62.300 0.040 0.000 0.841 199 V CB 1.306 33.107 31.823 -0.036 0.000 0.991 199 V HN 0.868 nan 8.190 nan 0.000 0.437 200 S N 3.680 119.435 115.700 0.091 0.000 2.486 200 S HA 0.407 4.880 4.470 0.005 0.000 0.144 200 S C 0.028 174.719 174.600 0.152 0.000 1.542 200 S CA -0.577 57.692 58.200 0.114 0.000 1.262 200 S CB 0.287 63.526 63.200 0.065 0.000 1.462 200 S HN 0.569 nan 8.310 nan 0.000 0.381 201 M N 2.032 121.748 119.600 0.193 0.000 2.505 201 M HA 0.281 4.764 4.480 0.005 0.000 0.230 201 M C 1.556 178.085 176.300 0.381 0.000 1.153 201 M CA 0.498 55.952 55.300 0.257 0.000 0.997 201 M CB -0.394 32.369 32.600 0.272 0.000 1.606 201 M HN 0.895 nan 8.290 nan 0.000 0.481 202 G N 1.519 110.512 108.800 0.322 0.000 2.611 202 G HA2 -0.410 3.553 3.960 0.005 0.000 0.301 202 G HA3 -0.410 3.553 3.960 0.005 0.000 0.301 202 G C 0.848 175.929 174.900 0.302 0.000 1.233 202 G CA 0.451 45.756 45.100 0.341 0.000 0.993 202 G HN 0.487 nan 8.290 nan 0.000 0.553 203 A N -1.297 121.675 122.820 0.252 0.000 2.024 203 A HA 0.014 4.336 4.320 0.005 0.000 0.220 203 A C 2.099 179.667 177.584 -0.027 0.000 1.164 203 A CA 2.152 54.188 52.037 -0.000 0.000 0.643 203 A CB -0.526 18.312 19.000 -0.272 0.000 0.806 203 A HN 0.721 nan 8.150 nan 0.000 0.451 204 W N 0.137 121.507 121.300 0.117 0.000 2.699 204 W HA -0.041 4.622 4.660 0.005 0.000 0.249 204 W C 1.493 178.070 176.519 0.097 0.000 1.280 204 W CA 0.663 58.070 57.345 0.103 0.000 1.345 204 W CB -0.663 28.863 29.460 0.111 0.000 1.128 204 W HN 0.587 nan 8.180 nan 0.000 0.642 205 N N 0.504 119.372 118.700 0.280 0.000 2.289 205 N HA -0.174 4.568 4.740 0.005 0.000 0.184 205 N C 1.958 177.538 175.510 0.117 0.000 1.016 205 N CA 1.803 54.962 53.050 0.181 0.000 0.872 205 N CB -0.197 38.371 38.487 0.135 0.000 0.973 205 N HN -0.062 nan 8.380 nan 0.000 0.433 206 S N 0.238 115.987 115.700 0.081 0.000 2.507 206 S HA -0.015 4.458 4.470 0.005 0.000 0.235 206 S C 1.405 176.031 174.600 0.042 0.000 0.988 206 S CA 0.752 58.971 58.200 0.033 0.000 0.944 206 S CB 0.097 63.286 63.200 -0.018 0.000 0.762 206 S HN 0.276 nan 8.310 nan 0.000 0.526 207 K N -0.612 119.841 120.400 0.089 0.000 2.387 207 K HA 0.342 4.665 4.320 0.005 0.000 0.197 207 K C 0.594 177.281 176.600 0.143 0.000 1.127 207 K CA -0.018 56.332 56.287 0.106 0.000 0.950 207 K CB 0.139 32.718 32.500 0.132 0.000 1.017 207 K HN 0.189 nan 8.250 nan 0.000 0.519 208 L N 0.906 122.243 121.223 0.190 0.000 2.664 208 L HA 0.197 4.540 4.340 0.005 0.000 0.233 208 L C 1.508 178.499 176.870 0.203 0.000 1.113 208 L CA 0.772 55.748 54.840 0.227 0.000 0.896 208 L CB -0.118 42.122 42.059 0.302 0.000 1.163 208 L HN 0.066 nan 8.230 nan 0.000 0.497 209 L N -0.461 120.834 121.223 0.121 0.000 2.362 209 L HA -0.142 4.201 4.340 0.005 0.000 0.219 209 L C 2.463 179.365 176.870 0.054 0.000 1.134 209 L CA 1.108 55.976 54.840 0.047 0.000 0.807 209 L CB -0.441 41.625 42.059 0.012 0.000 0.927 209 L HN 0.419 nan 8.230 nan 0.000 0.447 210 S N -0.774 114.975 115.700 0.082 0.000 2.419 210 S HA -0.146 4.327 4.470 0.005 0.000 0.233 210 S C 1.815 176.481 174.600 0.110 0.000 1.016 210 S CA 0.648 58.896 58.200 0.080 0.000 0.974 210 S CB -0.200 63.045 63.200 0.075 0.000 0.786 210 S HN 0.290 nan 8.310 nan 0.000 0.492 211 K N 0.970 121.467 120.400 0.162 0.000 2.504 211 K HA 0.250 4.573 4.320 0.005 0.000 0.195 211 K C 1.001 177.721 176.600 0.200 0.000 1.036 211 K CA 0.389 56.813 56.287 0.227 0.000 0.984 211 K CB -0.340 32.391 32.500 0.385 0.000 0.788 211 K HN 0.484 nan 8.250 nan 0.000 0.488 212 L N 0.430 121.710 121.223 0.095 0.000 2.910 212 L HA 0.175 4.518 4.340 0.005 0.000 0.252 212 L C 0.314 177.323 176.870 0.231 0.000 1.195 212 L CA -0.153 54.739 54.840 0.085 0.000 1.003 212 L CB -0.326 41.708 42.059 -0.042 0.000 1.328 212 L HN 0.296 nan 8.230 nan 0.000 0.540 213 N N 0.892 119.684 118.700 0.153 0.000 2.741 213 N HA -0.189 4.554 4.740 0.005 0.000 0.250 213 N C -0.504 175.060 175.510 0.090 0.000 1.115 213 N CA 0.098 53.230 53.050 0.135 0.000 0.724 213 N CB -0.509 38.081 38.487 0.172 0.000 1.090 213 N HN 0.292 nan 8.380 nan 0.000 0.558 214 L N 0.470 121.717 121.223 0.041 0.000 2.325 214 L HA 0.426 4.769 4.340 0.005 0.000 0.278 214 L C -0.168 176.696 176.870 -0.010 0.000 1.023 214 L CA -0.689 54.131 54.840 -0.033 0.000 0.811 214 L CB 1.646 43.636 42.059 -0.114 0.000 1.249 214 L HN 0.011 nan 8.230 nan 0.000 0.431 215 D N 4.140 124.530 120.400 -0.018 0.000 2.420 215 D HA 0.496 5.139 4.640 0.005 0.000 0.255 215 D C -1.047 175.244 176.300 -0.015 0.000 1.185 215 D CA -0.119 53.878 54.000 -0.006 0.000 0.904 215 D CB 0.826 41.627 40.800 0.002 0.000 1.102 215 D HN 0.269 nan 8.370 nan 0.000 0.534 216 I N 3.829 124.391 120.570 -0.013 0.000 2.478 216 I HA 0.287 4.460 4.170 0.005 0.000 0.287 216 I C -2.245 173.869 176.117 -0.004 0.000 1.042 216 I CA -2.196 59.095 61.300 -0.014 0.000 1.067 216 I CB 2.463 40.448 38.000 -0.025 0.000 1.233 216 I HN 0.066 nan 8.210 nan 0.000 0.431 217 P HA 0.266 nan 4.420 nan 0.000 0.265 217 P C -1.159 176.146 177.300 0.009 0.000 1.222 217 P CA 0.274 63.376 63.100 0.004 0.000 0.767 217 P CB 0.321 32.025 31.700 0.007 0.000 0.801 218 L N 3.228 124.454 121.223 0.006 0.000 2.470 218 L HA 0.434 4.777 4.340 0.005 0.000 0.268 218 L C -0.326 176.543 176.870 -0.002 0.000 0.964 218 L CA -0.772 54.076 54.840 0.014 0.000 0.839 218 L CB 2.514 44.581 42.059 0.014 0.000 1.276 218 L HN 0.181 nan 8.230 nan 0.000 0.403 219 Q N 4.960 124.771 119.800 0.019 0.000 2.327 219 Q HA 0.514 4.857 4.340 0.005 0.000 0.270 219 Q C -2.694 173.271 176.000 -0.058 0.000 1.022 219 Q CA -1.742 54.026 55.803 -0.058 0.000 0.773 219 Q CB 2.386 31.081 28.738 -0.072 0.000 1.251 219 Q HN 0.147 nan 8.270 nan 0.000 0.457 220 P HA 0.212 nan 4.420 nan 0.000 0.279 220 P C -1.426 175.705 177.300 -0.282 0.000 1.239 220 P CA -0.000 63.028 63.100 -0.119 0.000 0.789 220 P CB 0.495 32.087 31.700 -0.179 0.000 0.933 221 Y N 0.549 120.776 120.300 -0.122 0.000 2.425 221 Y HA 0.427 4.980 4.550 0.005 0.000 0.344 221 Y C 0.817 176.553 175.900 -0.273 0.000 0.969 221 Y CA -0.880 57.089 58.100 -0.219 0.000 1.052 221 Y CB 2.159 40.468 38.460 -0.252 0.000 1.215 221 Y HN 0.168 nan 8.280 nan 0.000 0.451 222 R N 3.196 123.595 120.500 -0.168 0.000 2.267 222 R HA 0.287 4.630 4.340 0.005 0.000 0.319 222 R C -1.222 174.905 176.300 -0.288 0.000 1.067 222 R CA -0.277 55.705 56.100 -0.197 0.000 0.936 222 R CB 0.440 30.625 30.300 -0.192 0.000 1.006 222 R HN 0.599 nan 8.270 nan 0.000 0.452 223 Q N 4.467 124.097 119.800 -0.283 0.000 2.309 223 Q HA 0.228 4.571 4.340 0.005 0.000 0.270 223 Q C -0.546 175.381 176.000 -0.121 0.000 1.023 223 Q CA -0.656 54.939 55.803 -0.347 0.000 0.758 223 Q CB 1.997 30.279 28.738 -0.761 0.000 1.247 223 Q HN 0.597 nan 8.270 nan 0.000 0.455 224 V N -0.035 119.867 119.914 -0.020 0.000 2.834 224 V HA 0.922 5.045 4.120 0.005 0.000 0.313 224 V C 0.125 176.346 176.094 0.211 0.000 1.060 224 V CA -0.761 61.632 62.300 0.155 0.000 0.989 224 V CB 1.770 33.715 31.823 0.204 0.000 1.041 224 V HN 0.455 nan 8.190 nan 0.000 0.459 225 V N -0.460 119.613 119.914 0.265 0.000 3.007 225 V HA 1.050 5.173 4.120 0.005 0.000 0.311 225 V C 0.050 176.171 176.094 0.045 0.000 1.120 225 V CA 0.070 62.448 62.300 0.129 0.000 0.980 225 V CB 1.224 33.050 31.823 0.004 0.000 1.033 225 V HN 1.535 nan 8.190 nan 0.000 0.429 226 G N 1.414 110.185 108.800 -0.049 0.000 2.571 226 G HA2 0.755 4.718 3.960 0.005 0.000 0.304 226 G HA3 0.755 4.718 3.960 0.005 0.000 0.304 226 G C -1.776 172.885 174.900 -0.398 0.000 1.314 226 G CA -0.734 44.156 45.100 -0.351 0.000 0.975 226 G HN 0.625 nan 8.290 nan 0.000 0.485 227 F N 0.388 119.999 119.950 -0.565 0.000 2.444 227 F HA 0.630 5.160 4.527 0.005 0.000 0.342 227 F C -0.460 175.002 175.800 -0.563 0.000 1.121 227 F CA -0.522 57.285 58.000 -0.322 0.000 0.997 227 F CB 2.040 40.910 39.000 -0.216 0.000 1.130 227 F HN 0.215 nan 8.300 nan 0.000 0.454 228 F N 0.901 120.903 119.950 0.088 0.000 2.532 228 F HA 0.360 4.890 4.527 0.005 0.000 0.321 228 F C 0.114 175.915 175.800 0.003 0.000 1.089 228 F CA -1.237 56.776 58.000 0.022 0.000 0.926 228 F CB 1.529 40.514 39.000 -0.024 0.000 1.168 228 F HN 0.302 nan 8.300 nan 0.000 0.459 229 E N 1.594 121.890 120.200 0.161 0.000 2.415 229 E HA 0.334 4.686 4.350 0.005 0.000 0.263 229 E C -1.030 175.609 176.600 0.064 0.000 0.995 229 E CA 0.379 56.833 56.400 0.090 0.000 0.915 229 E CB 0.508 30.247 29.700 0.065 0.000 0.951 229 E HN 0.569 nan 8.360 nan 0.000 0.449 230 S N 3.003 118.725 115.700 0.036 0.000 2.627 230 S HA 0.220 4.693 4.470 0.005 0.000 0.283 230 S C -1.249 173.402 174.600 0.084 0.000 1.127 230 S CA -0.982 57.212 58.200 -0.010 0.000 0.863 230 S CB 1.206 64.340 63.200 -0.110 0.000 1.121 230 S HN 0.612 nan 8.310 nan 0.000 0.479 231 D N 1.579 122.087 120.400 0.181 0.000 2.348 231 D HA 0.077 4.720 4.640 0.005 0.000 0.259 231 D C 0.874 177.271 176.300 0.162 0.000 1.296 231 D CA 0.097 54.198 54.000 0.168 0.000 0.931 231 D CB 0.449 41.356 40.800 0.177 0.000 1.067 231 D HN 0.361 nan 8.370 nan 0.000 0.503 232 E N 1.708 121.964 120.200 0.092 0.000 2.265 232 E HA -0.148 4.205 4.350 0.005 0.000 0.196 232 E C 1.721 178.342 176.600 0.035 0.000 0.996 232 E CA 0.657 57.100 56.400 0.070 0.000 0.832 232 E CB -0.079 29.656 29.700 0.059 0.000 0.756 232 E HN 0.596 nan 8.360 nan 0.000 0.491 233 S N 0.036 115.746 115.700 0.015 0.000 2.515 233 S HA -0.020 4.453 4.470 0.005 0.000 0.231 233 S C 1.604 176.170 174.600 -0.056 0.000 0.987 233 S CA 0.666 58.861 58.200 -0.008 0.000 0.936 233 S CB 0.119 63.313 63.200 -0.009 0.000 0.766 233 S HN 0.150 nan 8.310 nan 0.000 0.528 234 K N -0.869 119.446 120.400 -0.141 0.000 2.380 234 K HA 0.251 4.574 4.320 0.005 0.000 0.200 234 K C 0.607 176.906 176.600 -0.502 0.000 1.201 234 K CA 0.352 56.423 56.287 -0.359 0.000 0.916 234 K CB 0.131 32.218 32.500 -0.689 0.000 1.187 234 K HN 0.409 nan 8.250 nan 0.000 0.498 235 Y N 0.967 121.126 120.300 -0.236 0.000 2.458 235 Y HA 0.230 4.783 4.550 0.006 0.000 0.256 235 Y C 0.873 176.674 175.900 -0.166 0.000 1.159 235 Y CA -0.422 57.370 58.100 -0.512 0.000 1.261 235 Y CB 0.879 38.989 38.460 -0.585 0.000 1.119 235 Y HN -0.130 nan 8.280 nan 0.000 0.524 236 S N 0.849 116.590 115.700 0.067 0.000 2.580 236 S HA -0.030 4.443 4.470 0.005 0.000 0.274 236 S C 1.360 176.023 174.600 0.105 0.000 1.329 236 S CA -0.337 57.907 58.200 0.073 0.000 1.036 236 S CB 0.578 63.822 63.200 0.073 0.000 0.919 236 S HN 0.535 nan 8.310 nan 0.000 0.515 237 N N 2.936 121.647 118.700 0.019 0.000 2.272 237 N HA -0.132 4.611 4.740 0.005 0.000 0.185 237 N C 0.846 176.441 175.510 0.142 0.000 1.014 237 N CA 1.874 54.962 53.050 0.063 0.000 0.870 237 N CB -0.155 38.360 38.487 0.047 0.000 0.975 237 N HN 0.628 nan 8.380 nan 0.000 0.433 238 D N -0.357 120.119 120.400 0.127 0.000 2.264 238 D HA -0.102 4.541 4.640 0.005 0.000 0.208 238 D C 0.868 177.234 176.300 0.109 0.000 0.966 238 D CA 0.595 54.666 54.000 0.119 0.000 0.864 238 D CB 0.025 40.884 40.800 0.100 0.000 0.933 238 D HN 0.373 nan 8.370 nan 0.000 0.499 239 I N 0.746 121.387 120.570 0.118 0.000 3.889 239 I HA 0.000 4.173 4.170 0.005 0.000 0.332 239 I C -0.656 175.557 176.117 0.160 0.000 1.493 239 I CA 0.009 61.377 61.300 0.113 0.000 1.158 239 I CB -0.181 37.869 38.000 0.083 0.000 1.117 239 I HN -0.246 nan 8.210 nan 0.000 0.411 240 D N 0.004 120.513 120.400 0.182 0.000 2.981 240 D HA -0.302 4.341 4.640 0.005 0.000 0.223 240 D C 0.148 176.610 176.300 0.271 0.000 1.151 240 D CA 0.693 54.822 54.000 0.216 0.000 0.827 240 D CB -1.931 38.985 40.800 0.193 0.000 1.101 240 D HN 0.330 nan 8.370 nan 0.000 0.426 241 F N 1.352 121.381 119.950 0.130 0.000 2.529 241 F HA 0.297 4.828 4.527 0.006 0.000 0.365 241 F C -1.636 174.199 175.800 0.059 0.000 1.102 241 F CA -1.051 57.009 58.000 0.100 0.000 1.271 241 F CB 0.810 39.855 39.000 0.076 0.000 1.120 241 F HN -0.157 nan 8.300 nan 0.000 0.579 242 P HA 0.271 nan 4.420 nan 0.000 0.281 242 P C -0.561 176.696 177.300 -0.071 0.000 1.264 242 P CA -0.408 62.552 63.100 -0.234 0.000 0.824 242 P CB 1.114 32.596 31.700 -0.364 0.000 1.092 243 G N 0.298 109.081 108.800 -0.028 0.000 2.606 243 G HA2 0.510 4.473 3.960 0.005 0.000 0.252 243 G HA3 0.510 4.473 3.960 0.005 0.000 0.252 243 G C -0.898 173.943 174.900 -0.099 0.000 1.206 243 G CA -0.363 44.637 45.100 -0.168 0.000 0.861 243 G HN 0.560 nan 8.290 nan 0.000 0.561 244 F N -1.804 117.948 119.950 -0.329 0.000 2.678 244 F HA 0.731 5.261 4.527 0.005 0.000 0.308 244 F C -0.809 174.826 175.800 -0.274 0.000 1.118 244 F CA -1.741 56.084 58.000 -0.290 0.000 0.959 244 F CB 2.146 40.969 39.000 -0.293 0.000 1.305 244 F HN 0.561 nan 8.300 nan 0.000 0.443 245 M N 4.536 124.086 119.600 -0.084 0.000 2.183 245 M HA 0.687 5.170 4.480 0.005 0.000 0.277 245 M C -2.054 174.202 176.300 -0.074 0.000 0.995 245 M CA -0.629 54.591 55.300 -0.133 0.000 0.969 245 M CB 1.813 34.321 32.600 -0.154 0.000 1.659 245 M HN 0.975 nan 8.290 nan 0.000 0.462 246 V N 1.143 120.958 119.914 -0.165 0.000 3.040 246 V HA 0.748 4.871 4.120 0.005 0.000 0.312 246 V C -1.369 174.673 176.094 -0.086 0.000 1.115 246 V CA -0.610 61.547 62.300 -0.238 0.000 0.998 246 V CB 2.101 33.441 31.823 -0.805 0.000 1.042 246 V HN 0.941 nan 8.190 nan 0.000 0.433 247 E N 1.730 121.945 120.200 0.024 0.000 2.176 247 E HA 0.701 5.054 4.350 0.005 0.000 0.267 247 E C -0.805 175.876 176.600 0.135 0.000 0.893 247 E CA -0.723 55.722 56.400 0.076 0.000 0.761 247 E CB 2.072 31.819 29.700 0.079 0.000 1.133 247 E HN 1.108 nan 8.360 nan 0.000 0.409 248 V N 1.376 121.416 119.914 0.210 0.000 3.158 248 V HA 0.556 4.679 4.120 0.005 0.000 0.315 248 V C -2.186 174.045 176.094 0.229 0.000 1.148 248 V CA -1.926 60.530 62.300 0.261 0.000 1.042 248 V CB 1.150 33.176 31.823 0.338 0.000 1.101 248 V HN 0.582 nan 8.190 nan 0.000 0.448 249 P HA -0.110 nan 4.420 nan 0.000 0.217 249 P C 0.778 178.185 177.300 0.178 0.000 1.151 249 P CA 1.660 64.865 63.100 0.175 0.000 0.849 249 P CB -0.004 31.799 31.700 0.171 0.000 0.787 250 N N -0.905 117.934 118.700 0.232 0.000 2.276 250 N HA 0.234 4.976 4.740 0.005 0.000 0.212 250 N C 0.934 176.636 175.510 0.319 0.000 1.127 250 N CA 0.756 53.949 53.050 0.238 0.000 0.834 250 N CB 0.825 39.439 38.487 0.212 0.000 1.014 250 N HN 0.165 nan 8.380 nan 0.000 0.491 251 G N 0.219 109.195 108.800 0.293 0.000 2.346 251 G HA2 0.026 3.989 3.960 0.005 0.000 0.294 251 G HA3 0.026 3.989 3.960 0.005 0.000 0.294 251 G C -1.577 173.461 174.900 0.230 0.000 1.294 251 G CA -0.945 44.312 45.100 0.261 0.000 0.962 251 G HN 0.044 nan 8.290 nan 0.000 0.508 252 I N 0.590 121.218 120.570 0.097 0.000 2.377 252 I HA 0.573 4.746 4.170 0.005 0.000 0.293 252 I C -0.650 175.456 176.117 -0.018 0.000 0.987 252 I CA -0.684 60.622 61.300 0.009 0.000 1.185 252 I CB 1.522 39.429 38.000 -0.156 0.000 1.341 252 I HN 0.481 nan 8.210 nan 0.000 0.455 253 Y N 5.186 125.424 120.300 -0.103 0.000 2.562 253 Y HA 0.579 5.132 4.550 0.005 0.000 0.343 253 Y C -0.589 175.131 175.900 -0.300 0.000 1.025 253 Y CA -0.690 57.236 58.100 -0.290 0.000 1.082 253 Y CB 2.086 40.051 38.460 -0.825 0.000 1.264 253 Y HN 0.448 nan 8.280 nan 0.000 0.478 254 Y N -1.055 119.076 120.300 -0.281 0.000 2.588 254 Y HA 0.988 5.541 4.550 0.005 0.000 0.343 254 Y C -0.495 174.874 175.900 -0.885 0.000 1.065 254 Y CA -1.577 56.159 58.100 -0.605 0.000 1.038 254 Y CB 1.697 39.841 38.460 -0.526 0.000 1.297 254 Y HN 0.726 nan 8.280 nan 0.000 0.467 255 G N 0.601 108.437 108.800 -1.605 0.000 2.550 255 G HA2 0.640 4.603 3.960 0.005 0.000 0.293 255 G HA3 0.640 4.603 3.960 0.005 0.000 0.293 255 G C -2.476 171.620 174.900 -1.338 0.000 1.402 255 G CA -1.135 43.137 45.100 -1.379 0.000 0.784 255 G HN 0.562 nan 8.290 nan 0.000 0.482 256 F N 0.568 120.358 119.950 -0.267 0.000 2.588 256 F HA 0.597 5.127 4.527 0.005 0.000 0.310 256 F C -2.039 173.808 175.800 0.078 0.000 1.082 256 F CA -1.790 56.184 58.000 -0.042 0.000 0.929 256 F CB 2.997 42.000 39.000 0.004 0.000 1.254 256 F HN 0.239 nan 8.300 nan 0.000 0.455 257 P HA 0.024 nan 4.420 nan 0.000 0.272 257 P C -0.436 176.717 177.300 -0.244 0.000 1.240 257 P CA -0.260 62.899 63.100 0.099 0.000 0.791 257 P CB 1.230 32.950 31.700 0.034 0.000 0.978 258 S N 0.810 116.449 115.700 -0.102 0.000 2.510 258 S HA 0.276 4.749 4.470 0.005 0.000 0.279 258 S C -0.824 173.692 174.600 -0.140 0.000 1.284 258 S CA -0.377 57.800 58.200 -0.039 0.000 1.059 258 S CB -1.136 62.097 63.200 0.055 0.000 0.901 258 S HN 0.196 nan 8.310 nan 0.000 0.491 259 F N 2.989 123.058 119.950 0.199 0.000 2.402 259 F HA 0.491 5.021 4.527 0.005 0.000 0.355 259 F C 1.419 177.283 175.800 0.106 0.000 1.123 259 F CA -0.226 57.874 58.000 0.167 0.000 1.021 259 F CB 1.435 40.560 39.000 0.209 0.000 1.160 259 F HN 0.843 nan 8.300 nan 0.000 0.451 260 G N 2.103 111.050 108.800 0.244 0.000 2.283 260 G HA2 -0.029 3.934 3.960 0.005 0.000 0.280 260 G HA3 -0.029 3.934 3.960 0.005 0.000 0.280 260 G C 1.046 176.010 174.900 0.106 0.000 1.029 260 G CA 0.550 45.734 45.100 0.141 0.000 0.840 260 G HN 1.779 nan 8.290 nan 0.000 0.505 261 G N -2.373 106.492 108.800 0.109 0.000 2.143 261 G HA2 -0.158 3.805 3.960 0.005 0.000 0.248 261 G HA3 -0.158 3.805 3.960 0.005 0.000 0.248 261 G C 1.970 176.919 174.900 0.082 0.000 0.991 261 G CA 1.564 46.713 45.100 0.082 0.000 0.689 261 G HN 2.263 nan 8.290 nan 0.000 0.522 262 C N -0.483 118.891 119.300 0.123 0.000 2.472 262 C HA 0.555 5.018 4.460 0.005 0.000 0.278 262 C C 1.800 176.901 174.990 0.185 0.000 1.447 262 C CA 0.237 59.321 59.018 0.110 0.000 1.773 262 C CB -1.205 26.628 27.740 0.156 0.000 1.793 262 C HN 2.469 nan 8.230 nan 0.000 0.544 263 G N 0.262 109.174 108.800 0.186 0.000 2.675 263 G HA2 0.015 3.977 3.960 0.005 0.000 0.686 263 G HA3 0.015 3.977 3.960 0.005 0.000 0.686 263 G C -0.807 174.217 174.900 0.208 0.000 1.215 263 G CA -0.233 44.976 45.100 0.182 0.000 0.777 263 G HN 1.124 nan 8.290 nan 0.000 0.638 264 L N 0.614 121.908 121.223 0.120 0.000 2.490 264 L HA 0.577 4.920 4.340 0.005 0.000 0.274 264 L C 0.798 177.740 176.870 0.119 0.000 1.201 264 L CA -0.100 54.802 54.840 0.103 0.000 0.869 264 L CB 0.411 42.453 42.059 -0.029 0.000 1.123 264 L HN 0.726 nan 8.230 nan 0.000 0.484 265 K N 5.111 125.526 120.400 0.025 0.000 2.206 265 K HA 0.558 4.881 4.320 0.005 0.000 0.264 265 K C -1.583 175.010 176.600 -0.011 0.000 0.967 265 K CA -0.772 55.364 56.287 -0.252 0.000 0.844 265 K CB 1.480 33.563 32.500 -0.695 0.000 1.099 265 K HN 0.586 nan 8.250 nan 0.000 0.441 266 L N 2.318 123.530 121.223 -0.018 0.000 2.388 266 L HA 0.726 5.069 4.340 0.005 0.000 0.264 266 L C -0.921 175.815 176.870 -0.222 0.000 0.998 266 L CA -0.129 54.658 54.840 -0.088 0.000 0.817 266 L CB 2.341 44.442 42.059 0.070 0.000 1.338 266 L HN 0.782 nan 8.230 nan 0.000 0.414 267 G N 1.311 109.691 108.800 -0.699 0.000 2.612 267 G HA2 0.432 4.395 3.960 0.005 0.000 0.298 267 G HA3 0.432 4.395 3.960 0.005 0.000 0.298 267 G C -2.404 172.109 174.900 -0.645 0.000 1.336 267 G CA -0.384 44.260 45.100 -0.759 0.000 0.953 267 G HN 0.429 nan 8.290 nan 0.000 0.482 268 Y N 1.085 121.164 120.300 -0.368 0.000 2.342 268 Y HA 0.432 4.985 4.550 0.005 0.000 0.338 268 Y C 0.911 176.741 175.900 -0.116 0.000 0.965 268 Y CA -1.269 56.540 58.100 -0.485 0.000 1.159 268 Y CB 1.425 39.658 38.460 -0.379 0.000 1.157 268 Y HN 0.744 nan 8.280 nan 0.000 0.486 269 H N 2.312 121.351 119.070 -0.052 0.000 2.415 269 H HA 0.005 4.564 4.556 0.005 0.000 0.297 269 H C 1.603 176.816 175.328 -0.192 0.000 1.048 269 H CA 2.176 58.258 56.048 0.057 0.000 1.365 269 H CB 0.452 30.268 29.762 0.091 0.000 1.421 269 H HN 0.642 nan 8.280 nan 0.000 0.533 270 T N -2.234 112.085 114.554 -0.392 0.000 3.129 270 T HA 0.062 4.414 4.350 0.005 0.000 0.251 270 T C 0.117 174.505 174.700 -0.520 0.000 1.117 270 T CA -0.199 61.635 62.100 -0.443 0.000 1.034 270 T CB -0.341 68.375 68.868 -0.253 0.000 0.968 270 T HN 0.153 nan 8.240 nan 0.000 0.526 271 F N 0.861 120.259 119.950 -0.920 0.000 2.565 271 F HA 0.726 5.256 4.527 0.005 0.000 0.313 271 F C -0.201 175.294 175.800 -0.508 0.000 1.091 271 F CA -0.688 56.896 58.000 -0.694 0.000 0.915 271 F CB 1.751 40.292 39.000 -0.764 0.000 1.208 271 F HN 0.210 nan 8.300 nan 0.000 0.453 272 G N 3.696 111.538 108.800 -1.597 0.000 2.601 272 G HA2 0.454 4.417 3.960 0.005 0.000 0.291 272 G HA3 0.454 4.417 3.960 0.005 0.000 0.291 272 G C -2.205 172.144 174.900 -0.920 0.000 1.456 272 G CA -0.962 43.447 45.100 -1.152 0.000 0.804 272 G HN 0.592 nan 8.290 nan 0.000 0.499 273 Q N 0.672 120.095 119.800 -0.629 0.000 2.288 273 Q HA 0.400 4.743 4.340 0.005 0.000 0.254 273 Q C 0.071 175.867 176.000 -0.339 0.000 0.932 273 Q CA -0.021 55.530 55.803 -0.421 0.000 0.902 273 Q CB 1.330 29.800 28.738 -0.446 0.000 1.203 273 Q HN 0.398 nan 8.270 nan 0.000 0.415 274 K N 2.553 122.733 120.400 -0.367 0.000 2.379 274 K HA 0.319 4.642 4.320 0.005 0.000 0.284 274 K C -0.327 176.076 176.600 -0.328 0.000 1.044 274 K CA -0.064 55.895 56.287 -0.545 0.000 0.974 274 K CB 0.116 32.351 32.500 -0.442 0.000 0.962 274 K HN 0.515 nan 8.250 nan 0.000 0.474 275 I N -1.856 118.520 120.570 -0.323 0.000 3.354 275 I HA 0.422 4.595 4.170 0.005 0.000 0.316 275 I C -0.991 175.009 176.117 -0.196 0.000 1.182 275 I CA -0.941 60.238 61.300 -0.202 0.000 0.942 275 I CB 1.597 39.502 38.000 -0.158 0.000 1.299 275 I HN 0.349 nan 8.210 nan 0.000 0.473 276 D N 1.956 122.266 120.400 -0.151 0.000 2.278 276 D HA 0.414 5.057 4.640 0.005 0.000 0.245 276 D C -2.076 174.100 176.300 -0.207 0.000 1.052 276 D CA -2.030 51.874 54.000 -0.160 0.000 0.834 276 D CB 2.872 43.617 40.800 -0.093 0.000 1.194 276 D HN 0.420 nan 8.370 nan 0.000 0.481 277 P HA -0.060 nan 4.420 nan 0.000 0.225 277 P C 0.348 177.503 177.300 -0.242 0.000 1.148 277 P CA 0.749 63.503 63.100 -0.576 0.000 0.779 277 P CB 0.593 31.429 31.700 -1.441 0.000 0.780 278 D N -0.826 119.545 120.400 -0.048 0.000 2.350 278 D HA 0.010 4.653 4.640 0.005 0.000 0.213 278 D C 1.435 177.789 176.300 0.091 0.000 1.031 278 D CA 1.100 55.198 54.000 0.163 0.000 0.861 278 D CB 0.197 41.126 40.800 0.215 0.000 0.926 278 D HN 0.330 nan 8.370 nan 0.000 0.520 279 T N -2.329 112.239 114.554 0.023 0.000 3.058 279 T HA 0.206 4.559 4.350 0.005 0.000 0.278 279 T C 0.886 175.594 174.700 0.013 0.000 0.974 279 T CA -0.415 61.699 62.100 0.024 0.000 0.893 279 T CB 0.312 69.188 68.868 0.013 0.000 1.138 279 T HN 0.019 nan 8.240 nan 0.000 0.529 280 I N 2.651 123.217 120.570 -0.007 0.000 2.845 280 I HA 0.089 4.262 4.170 0.005 0.000 0.296 280 I C 0.105 176.243 176.117 0.034 0.000 1.216 280 I CA 0.062 61.362 61.300 -0.000 0.000 1.438 280 I CB 0.450 38.428 38.000 -0.038 0.000 1.342 280 I HN 0.277 nan 8.210 nan 0.000 0.577 281 N N 6.294 125.031 118.700 0.063 0.000 2.406 281 N HA 0.186 4.929 4.740 0.005 0.000 0.251 281 N C 0.244 175.801 175.510 0.080 0.000 1.069 281 N CA -0.533 52.554 53.050 0.062 0.000 0.947 281 N CB 0.507 39.027 38.487 0.054 0.000 1.111 281 N HN 0.551 nan 8.380 nan 0.000 0.497 282 R N 1.843 122.381 120.500 0.063 0.000 2.335 282 R HA 0.014 4.357 4.340 0.005 0.000 0.223 282 R C -0.200 176.160 176.300 0.100 0.000 0.940 282 R CA 0.164 56.312 56.100 0.080 0.000 1.086 282 R CB 0.086 30.417 30.300 0.052 0.000 1.073 282 R HN 0.631 nan 8.270 nan 0.000 0.504 283 E N 1.144 121.399 120.200 0.092 0.000 2.146 283 E HA 0.046 4.399 4.350 0.005 0.000 0.282 283 E C -1.113 175.579 176.600 0.153 0.000 0.989 283 E CA -0.585 55.882 56.400 0.110 0.000 0.799 283 E CB 0.624 30.361 29.700 0.063 0.000 1.088 283 E HN -0.063 nan 8.360 nan 0.000 0.397 284 F N 4.051 124.040 119.950 0.066 0.000 2.495 284 F HA 0.356 4.886 4.527 0.005 0.000 0.365 284 F C 1.231 177.076 175.800 0.076 0.000 1.090 284 F CA 1.481 59.530 58.000 0.082 0.000 1.235 284 F CB 0.814 39.854 39.000 0.066 0.000 1.119 284 F HN 0.716 nan 8.300 nan 0.000 0.562 285 G N 3.339 111.900 108.800 -0.399 0.000 2.179 285 G HA2 -0.275 3.688 3.960 0.005 0.000 0.220 285 G HA3 -0.275 3.688 3.960 0.005 0.000 0.220 285 G C 0.695 175.557 174.900 -0.063 0.000 0.990 285 G CA 0.300 45.309 45.100 -0.151 0.000 0.646 285 G HN 1.450 nan 8.290 nan 0.000 0.517 286 V N -2.752 117.121 119.914 -0.069 0.000 2.970 286 V HA 0.370 4.493 4.120 0.005 0.000 0.260 286 V C 1.021 176.966 176.094 -0.248 0.000 1.100 286 V CA 0.880 63.090 62.300 -0.150 0.000 1.122 286 V CB -0.754 30.944 31.823 -0.208 0.000 0.721 286 V HN 0.421 nan 8.190 nan 0.000 0.483 287 Y N 0.858 121.110 120.300 -0.080 0.000 2.393 287 Y HA 0.545 5.098 4.550 0.005 0.000 0.341 287 Y C -1.359 174.509 175.900 -0.053 0.000 0.988 287 Y CA -2.302 55.772 58.100 -0.044 0.000 1.078 287 Y CB 1.894 40.342 38.460 -0.021 0.000 1.203 287 Y HN -0.137 nan 8.280 nan 0.000 0.453 288 P HA -0.154 nan 4.420 nan 0.000 0.220 288 P C 0.207 177.554 177.300 0.079 0.000 1.148 288 P CA 1.455 64.601 63.100 0.077 0.000 0.803 288 P CB 0.441 32.180 31.700 0.064 0.000 0.782 289 E N 0.033 120.295 120.200 0.103 0.000 2.268 289 E HA -0.137 4.216 4.350 0.005 0.000 0.195 289 E C 1.632 178.289 176.600 0.095 0.000 0.995 289 E CA 0.792 57.248 56.400 0.092 0.000 0.836 289 E CB -0.777 28.978 29.700 0.092 0.000 0.763 289 E HN 0.254 nan 8.360 nan 0.000 0.491 290 D N 0.923 121.325 120.400 0.003 0.000 2.106 290 D HA -0.223 4.420 4.640 0.005 0.000 0.191 290 D C 1.845 178.151 176.300 0.010 0.000 0.997 290 D CA 1.452 55.338 54.000 -0.191 0.000 0.834 290 D CB -0.120 40.226 40.800 -0.757 0.000 0.956 290 D HN 0.330 nan 8.370 nan 0.000 0.448 291 E N -0.029 120.228 120.200 0.096 0.000 2.140 291 E HA -0.081 4.272 4.350 0.005 0.000 0.191 291 E C 2.005 178.765 176.600 0.267 0.000 0.973 291 E CA 0.788 57.410 56.400 0.371 0.000 0.829 291 E CB 0.174 30.108 29.700 0.391 0.000 0.781 291 E HN 0.212 nan 8.360 nan 0.000 0.466 292 S N 0.299 116.095 115.700 0.160 0.000 2.402 292 S HA -0.141 4.332 4.470 0.005 0.000 0.229 292 S C 1.594 176.251 174.600 0.096 0.000 1.021 292 S CA 1.390 59.656 58.200 0.110 0.000 0.974 292 S CB -0.585 62.658 63.200 0.070 0.000 0.800 292 S HN 0.295 nan 8.310 nan 0.000 0.484 293 N N 1.214 119.985 118.700 0.119 0.000 2.309 293 N HA 0.117 4.860 4.740 0.005 0.000 0.182 293 N C 1.652 177.253 175.510 0.152 0.000 1.018 293 N CA 1.143 54.249 53.050 0.093 0.000 0.876 293 N CB -0.279 38.293 38.487 0.142 0.000 0.972 293 N HN 0.396 nan 8.380 nan 0.000 0.434 294 L N 0.496 121.842 121.223 0.205 0.000 2.068 294 L HA -0.028 4.315 4.340 0.005 0.000 0.204 294 L C 2.231 179.104 176.870 0.006 0.000 1.076 294 L CA 0.912 55.863 54.840 0.185 0.000 0.753 294 L CB -0.310 41.940 42.059 0.319 0.000 0.910 294 L HN 0.086 nan 8.230 nan 0.000 0.439 295 R N 0.304 120.791 120.500 -0.022 0.000 2.148 295 R HA -0.079 4.264 4.340 0.005 0.000 0.227 295 R C 2.403 178.654 176.300 -0.082 0.000 1.103 295 R CA 1.067 57.095 56.100 -0.120 0.000 0.983 295 R CB -0.410 29.858 30.300 -0.053 0.000 0.874 295 R HN 0.340 nan 8.270 nan 0.000 0.451 296 A N 0.814 123.617 122.820 -0.029 0.000 1.933 296 A HA -0.197 4.126 4.320 0.005 0.000 0.218 296 A C 1.896 179.432 177.584 -0.079 0.000 1.175 296 A CA 1.103 53.112 52.037 -0.047 0.000 0.628 296 A CB -0.496 18.497 19.000 -0.013 0.000 0.814 296 A HN 0.376 nan 8.150 nan 0.000 0.444 297 F N 0.406 120.199 119.950 -0.261 0.000 2.128 297 F HA -0.023 4.506 4.527 0.004 0.000 0.295 297 F C 1.887 177.592 175.800 -0.158 0.000 1.100 297 F CA 1.499 59.302 58.000 -0.328 0.000 1.260 297 F CB -0.237 38.242 39.000 -0.870 0.000 1.009 297 F HN 0.124 nan 8.300 nan 0.000 0.476 298 L N 0.761 121.939 121.223 -0.074 0.000 2.012 298 L HA -0.233 4.110 4.340 0.005 0.000 0.210 298 L C 2.598 179.312 176.870 -0.260 0.000 1.073 298 L CA 2.019 56.749 54.840 -0.185 0.000 0.748 298 L CB -1.200 40.697 42.059 -0.270 0.000 0.891 298 L HN 0.327 nan 8.230 nan 0.000 0.431 299 E N 0.315 120.375 120.200 -0.234 0.000 2.204 299 E HA -0.289 4.064 4.350 0.005 0.000 0.195 299 E C 1.884 178.310 176.600 -0.290 0.000 0.990 299 E CA 1.508 57.777 56.400 -0.219 0.000 0.821 299 E CB -0.125 29.474 29.700 -0.167 0.000 0.750 299 E HN 0.473 nan 8.360 nan 0.000 0.477 300 E N 0.045 119.997 120.200 -0.414 0.000 2.140 300 E HA -0.055 4.298 4.350 0.005 0.000 0.191 300 E C 0.955 177.058 176.600 -0.829 0.000 0.973 300 E CA 0.956 56.967 56.400 -0.649 0.000 0.829 300 E CB -0.030 29.160 29.700 -0.850 0.000 0.781 300 E HN 0.443 nan 8.360 nan 0.000 0.466 301 Y N -1.177 118.787 120.300 -0.561 0.000 2.483 301 Y HA 0.424 4.977 4.550 0.005 0.000 0.258 301 Y C 0.589 176.296 175.900 -0.321 0.000 1.083 301 Y CA 0.136 57.915 58.100 -0.535 0.000 1.283 301 Y CB 0.754 38.685 38.460 -0.882 0.000 1.178 301 Y HN -0.095 nan 8.280 nan 0.000 0.515 302 M N 1.636 121.144 119.600 -0.153 0.000 2.850 302 M HA 0.229 4.712 4.480 0.005 0.000 0.288 302 M C -2.209 174.034 176.300 -0.096 0.000 1.450 302 M CA -1.131 54.165 55.300 -0.006 0.000 0.555 302 M CB 1.463 34.068 32.600 0.008 0.000 1.507 302 M HN -0.178 nan 8.290 nan 0.000 0.415 303 P HA -0.122 nan 4.420 nan 0.000 0.219 303 P C 1.160 178.425 177.300 -0.058 0.000 1.146 303 P CA 1.524 64.569 63.100 -0.091 0.000 0.808 303 P CB 0.143 31.789 31.700 -0.090 0.000 0.779 304 G N -0.600 108.234 108.800 0.057 0.000 2.985 304 G HA2 0.210 4.173 3.960 0.005 0.000 0.209 304 G HA3 0.210 4.173 3.960 0.005 0.000 0.209 304 G C 1.099 175.915 174.900 -0.141 0.000 1.165 304 G CA 0.436 45.602 45.100 0.109 0.000 0.776 304 G HN 0.405 nan 8.290 nan 0.000 0.541 305 A N 0.217 122.721 122.820 -0.527 0.000 2.701 305 A HA 0.372 4.695 4.320 0.005 0.000 0.297 305 A C 0.645 178.022 177.584 -0.344 0.000 1.197 305 A CA -0.494 51.146 52.037 -0.662 0.000 0.963 305 A CB -0.348 17.952 19.000 -1.166 0.000 1.175 305 A HN 0.308 nan 8.150 nan 0.000 0.531 306 N N 0.289 118.852 118.700 -0.228 0.000 2.541 306 N HA 0.236 4.979 4.740 0.005 0.000 0.297 306 N C 0.652 176.136 175.510 -0.043 0.000 1.503 306 N CA 0.109 53.031 53.050 -0.214 0.000 0.919 306 N CB 0.333 38.697 38.487 -0.206 0.000 1.305 306 N HN 0.423 nan 8.380 nan 0.000 0.501 307 G N -0.027 108.804 108.800 0.052 0.000 2.574 307 G HA2 0.152 4.115 3.960 0.005 0.000 0.248 307 G HA3 0.152 4.115 3.960 0.005 0.000 0.248 307 G C -0.194 174.817 174.900 0.186 0.000 1.422 307 G CA -0.364 44.792 45.100 0.093 0.000 1.051 307 G HN 0.319 nan 8.290 nan 0.000 0.560 308 E N -0.634 119.640 120.200 0.123 0.000 2.442 308 E HA 0.014 4.367 4.350 0.005 0.000 0.262 308 E C -0.399 176.255 176.600 0.089 0.000 1.004 308 E CA -0.228 56.235 56.400 0.104 0.000 0.928 308 E CB 1.076 30.804 29.700 0.047 0.000 0.937 308 E HN 0.215 nan 8.360 nan 0.000 0.446 309 L N 3.886 125.123 121.223 0.024 0.000 2.433 309 L HA 0.007 4.350 4.340 0.005 0.000 0.275 309 L C 0.670 177.422 176.870 -0.196 0.000 1.128 309 L CA 0.692 55.388 54.840 -0.240 0.000 0.875 309 L CB 0.373 42.311 42.059 -0.202 0.000 1.171 309 L HN 0.431 nan 8.230 nan 0.000 0.463 310 K N 4.303 124.564 120.400 -0.232 0.000 2.242 310 K HA 0.177 4.500 4.320 0.005 0.000 0.200 310 K C 0.301 176.773 176.600 -0.214 0.000 1.050 310 K CA 0.320 56.510 56.287 -0.162 0.000 0.981 310 K CB 0.341 32.776 32.500 -0.109 0.000 0.795 310 K HN 0.607 nan 8.250 nan 0.000 0.477 311 R N -0.319 120.015 120.500 -0.276 0.000 2.634 311 R HA 0.319 4.662 4.340 0.005 0.000 0.263 311 R C -1.787 174.303 176.300 -0.350 0.000 1.060 311 R CA -0.538 55.386 56.100 -0.294 0.000 0.898 311 R CB 1.693 31.732 30.300 -0.435 0.000 1.253 311 R HN 0.146 nan 8.270 nan 0.000 0.461 312 G N 0.854 109.399 108.800 -0.425 0.000 2.574 312 G HA2 0.802 4.765 3.960 0.005 0.000 0.299 312 G HA3 0.802 4.765 3.960 0.005 0.000 0.299 312 G C -1.682 173.138 174.900 -0.133 0.000 1.298 312 G CA -0.295 44.365 45.100 -0.733 0.000 0.952 312 G HN 0.702 nan 8.290 nan 0.000 0.477 313 A N -0.131 122.738 122.820 0.082 0.000 2.539 313 A HA 0.811 5.134 4.320 0.005 0.000 0.296 313 A C -1.401 176.349 177.584 0.277 0.000 1.073 313 A CA -0.569 51.589 52.037 0.202 0.000 0.700 313 A CB 2.054 21.148 19.000 0.157 0.000 1.296 313 A HN 1.302 nan 8.150 nan 0.000 0.405 314 V N 0.635 120.706 119.914 0.262 0.000 2.483 314 V HA 0.603 4.726 4.120 0.005 0.000 0.297 314 V C -0.133 176.077 176.094 0.193 0.000 1.027 314 V CA -0.469 61.950 62.300 0.198 0.000 0.855 314 V CB 0.822 32.753 31.823 0.179 0.000 0.995 314 V HN 1.306 nan 8.190 nan 0.000 0.424 315 C N 6.095 125.422 119.300 0.045 0.000 3.259 315 C HA 0.862 5.325 4.460 0.005 0.000 0.328 315 C C -0.847 174.139 174.990 -0.007 0.000 1.425 315 C CA -0.634 58.393 59.018 0.016 0.000 1.465 315 C CB 2.071 29.664 27.740 -0.245 0.000 1.890 315 C HN 0.880 nan 8.230 nan 0.000 0.450 316 M N 2.447 122.072 119.600 0.042 0.000 2.464 316 M HA 0.506 4.989 4.480 0.005 0.000 0.308 316 M C -1.635 174.794 176.300 0.214 0.000 1.127 316 M CA -0.349 54.974 55.300 0.038 0.000 0.913 316 M CB 1.975 34.580 32.600 0.009 0.000 1.689 316 M HN 0.595 nan 8.290 nan 0.000 0.445 317 Y N 0.264 120.593 120.300 0.048 0.000 2.457 317 Y HA 0.585 5.138 4.550 0.005 0.000 0.333 317 Y C 0.240 176.198 175.900 0.095 0.000 1.119 317 Y CA -1.571 56.571 58.100 0.070 0.000 1.143 317 Y CB 1.875 40.348 38.460 0.021 0.000 1.230 317 Y HN 0.478 nan 8.280 nan 0.000 0.469 318 T N 3.399 118.108 114.554 0.258 0.000 2.892 318 T HA 0.369 4.722 4.350 0.005 0.000 0.311 318 T C -0.465 174.327 174.700 0.154 0.000 1.033 318 T CA -0.964 61.240 62.100 0.174 0.000 0.991 318 T CB 0.261 69.206 68.868 0.127 0.000 0.981 318 T HN 0.310 nan 8.240 nan 0.000 0.457 319 K N 2.413 122.924 120.400 0.184 0.000 2.130 319 K HA 0.589 4.912 4.320 0.005 0.000 0.268 319 K C 0.758 177.410 176.600 0.088 0.000 0.983 319 K CA -0.786 55.579 56.287 0.131 0.000 0.893 319 K CB 1.130 33.716 32.500 0.142 0.000 1.066 319 K HN 0.621 nan 8.250 nan 0.000 0.450 320 T N -1.131 113.458 114.554 0.059 0.000 2.912 320 T HA 0.261 4.614 4.350 0.005 0.000 0.280 320 T C 1.440 176.159 174.700 0.032 0.000 0.989 320 T CA -0.871 61.254 62.100 0.041 0.000 0.995 320 T CB 0.604 69.498 68.868 0.043 0.000 1.077 320 T HN 0.434 nan 8.240 nan 0.000 0.531 321 L N 0.634 121.873 121.223 0.027 0.000 2.131 321 L HA -0.015 4.328 4.340 0.005 0.000 0.210 321 L C 1.947 178.816 176.870 -0.001 0.000 1.092 321 L CA 1.495 56.346 54.840 0.018 0.000 0.759 321 L CB -0.472 41.599 42.059 0.019 0.000 0.903 321 L HN 0.822 nan 8.230 nan 0.000 0.435 322 D N -1.804 118.595 120.400 -0.002 0.000 2.369 322 D HA -0.063 4.580 4.640 0.005 0.000 0.211 322 D C 0.507 176.668 176.300 -0.231 0.000 1.077 322 D CA -0.102 53.871 54.000 -0.045 0.000 0.842 322 D CB -0.046 40.798 40.800 0.075 0.000 0.947 322 D HN 0.242 nan 8.370 nan 0.000 0.509 323 E N -0.484 119.640 120.200 -0.128 0.000 3.170 323 E HA -0.205 4.148 4.350 0.005 0.000 0.284 323 E C -0.424 176.136 176.600 -0.068 0.000 0.967 323 E CA 0.673 57.017 56.400 -0.095 0.000 0.919 323 E CB -1.362 28.258 29.700 -0.133 0.000 1.469 323 E HN 0.579 nan 8.360 nan 0.000 0.444 324 H N -0.734 118.462 119.070 0.210 0.000 2.525 324 H HA 0.338 4.897 4.556 0.005 0.000 0.340 324 H C 0.747 176.209 175.328 0.223 0.000 1.168 324 H CA -0.516 55.669 56.048 0.228 0.000 1.247 324 H CB 0.474 30.340 29.762 0.174 0.000 1.568 324 H HN -0.144 nan 8.280 nan 0.000 0.536 325 F N 0.463 120.547 119.950 0.223 0.000 2.435 325 F HA 0.210 4.740 4.527 0.005 0.000 0.316 325 F C 1.013 176.698 175.800 -0.193 0.000 1.220 325 F CA -0.562 57.225 58.000 -0.354 0.000 1.241 325 F CB 0.013 38.448 39.000 -0.942 0.000 1.234 325 F HN 0.233 nan 8.300 nan 0.000 0.569 326 I N 2.572 123.019 120.570 -0.204 0.000 2.382 326 I HA 0.376 4.549 4.170 0.005 0.000 0.285 326 I C -0.889 175.146 176.117 -0.138 0.000 1.007 326 I CA -0.082 61.163 61.300 -0.092 0.000 1.142 326 I CB 1.032 38.971 38.000 -0.102 0.000 1.289 326 I HN 0.296 nan 8.210 nan 0.000 0.453 327 I N 5.794 126.361 120.570 -0.005 0.000 2.531 327 I HA 0.468 4.641 4.170 0.005 0.000 0.283 327 I C -1.160 174.989 176.117 0.055 0.000 1.083 327 I CA -0.196 61.107 61.300 0.006 0.000 1.071 327 I CB 1.589 39.581 38.000 -0.014 0.000 1.210 327 I HN 0.488 nan 8.210 nan 0.000 0.450 328 D N 4.551 124.968 120.400 0.030 0.000 2.764 328 D HA 0.419 5.062 4.640 0.005 0.000 0.293 328 D C -1.261 175.057 176.300 0.030 0.000 1.287 328 D CA -0.420 53.600 54.000 0.033 0.000 0.768 328 D CB 1.830 42.645 40.800 0.025 0.000 1.288 328 D HN 0.199 nan 8.370 nan 0.000 0.426 329 L N 1.518 122.764 121.223 0.039 0.000 2.436 329 L HA 0.232 4.575 4.340 0.005 0.000 0.265 329 L C 0.880 177.802 176.870 0.086 0.000 1.168 329 L CA -0.598 54.281 54.840 0.064 0.000 0.815 329 L CB 0.581 42.676 42.059 0.061 0.000 1.109 329 L HN 0.441 nan 8.230 nan 0.000 0.462 330 H N 4.884 123.963 119.070 0.016 0.000 2.964 330 H HA 0.025 4.584 4.556 0.005 0.000 0.328 330 H C -1.724 173.601 175.328 -0.005 0.000 1.030 330 H CA -1.497 54.562 56.048 0.018 0.000 1.445 330 H CB 1.388 31.193 29.762 0.073 0.000 1.449 330 H HN 0.336 nan 8.280 nan 0.000 0.581 331 P HA -0.113 nan 4.420 nan 0.000 0.221 331 P C 0.284 177.644 177.300 0.098 0.000 1.145 331 P CA 1.296 64.445 63.100 0.083 0.000 0.795 331 P CB 0.399 32.094 31.700 -0.008 0.000 0.775 332 E N -1.946 118.379 120.200 0.208 0.000 2.489 332 E HA 0.055 4.408 4.350 0.005 0.000 0.204 332 E C 0.080 176.308 176.600 -0.620 0.000 1.006 332 E CA 0.061 56.306 56.400 -0.258 0.000 0.936 332 E CB 0.211 29.644 29.700 -0.444 0.000 1.002 332 E HN 0.445 nan 8.360 nan 0.000 0.488 333 H N -0.273 118.749 119.070 -0.079 0.000 3.092 333 H HA 0.224 4.783 4.556 0.005 0.000 0.308 333 H C 0.022 175.333 175.328 -0.027 0.000 1.047 333 H CA -0.505 55.462 56.048 -0.136 0.000 1.466 333 H CB 1.685 31.247 29.762 -0.334 0.000 1.597 333 H HN -0.104 nan 8.280 nan 0.000 0.512 334 S N 1.754 117.504 115.700 0.082 0.000 2.507 334 S HA -0.132 4.341 4.470 0.005 0.000 0.235 334 S C 1.627 176.264 174.600 0.062 0.000 0.988 334 S CA 0.783 59.022 58.200 0.065 0.000 0.944 334 S CB -0.021 63.203 63.200 0.041 0.000 0.762 334 S HN 0.637 nan 8.310 nan 0.000 0.526 335 N N 0.698 119.437 118.700 0.065 0.000 2.268 335 N HA 0.052 4.795 4.740 0.005 0.000 0.204 335 N C -0.357 175.171 175.510 0.030 0.000 1.124 335 N CA 0.038 53.113 53.050 0.042 0.000 0.838 335 N CB 0.052 38.559 38.487 0.034 0.000 0.994 335 N HN 0.103 nan 8.380 nan 0.000 0.489 336 V N 0.833 120.778 119.914 0.052 0.000 2.531 336 V HA 0.416 4.539 4.120 0.005 0.000 0.301 336 V C -0.480 175.658 176.094 0.073 0.000 1.034 336 V CA -0.949 61.377 62.300 0.043 0.000 0.865 336 V CB 2.075 33.914 31.823 0.028 0.000 0.995 336 V HN -0.087 nan 8.190 nan 0.000 0.424 337 V N 5.660 125.599 119.914 0.040 0.000 2.459 337 V HA 0.554 4.677 4.120 0.005 0.000 0.295 337 V C -0.353 175.755 176.094 0.024 0.000 1.029 337 V CA -0.595 61.726 62.300 0.035 0.000 0.874 337 V CB 1.910 33.744 31.823 0.019 0.000 0.985 337 V HN 0.581 nan 8.190 nan 0.000 0.438 338 I N 3.576 124.158 120.570 0.020 0.000 2.404 338 I HA 0.728 4.901 4.170 0.005 0.000 0.293 338 I C 0.217 176.343 176.117 0.015 0.000 0.992 338 I CA -0.556 60.747 61.300 0.006 0.000 1.149 338 I CB 1.624 39.609 38.000 -0.024 0.000 1.315 338 I HN 0.731 nan 8.210 nan 0.000 0.446 339 A N 5.292 128.142 122.820 0.049 0.000 2.363 339 A HA 0.907 5.230 4.320 0.005 0.000 0.296 339 A C -0.451 177.221 177.584 0.146 0.000 1.237 339 A CA -0.326 51.785 52.037 0.123 0.000 0.773 339 A CB 1.158 20.280 19.000 0.203 0.000 1.153 339 A HN 0.919 nan 8.150 nan 0.000 0.473 340 A N 0.944 123.686 122.820 -0.130 0.000 2.602 340 A HA 0.839 5.162 4.320 0.005 0.000 0.290 340 A C 0.627 177.931 177.584 -0.466 0.000 1.114 340 A CA -0.026 51.929 52.037 -0.137 0.000 0.683 340 A CB 0.398 19.371 19.000 -0.045 0.000 1.281 340 A HN 2.596 nan 8.150 nan 0.000 0.416 341 G N -1.029 107.646 108.800 -0.209 0.000 2.295 341 G HA2 -0.204 3.759 3.960 0.005 0.000 0.287 341 G HA3 -0.204 3.759 3.960 0.005 0.000 0.287 341 G C 0.172 174.916 174.900 -0.260 0.000 1.055 341 G CA 0.666 45.666 45.100 -0.168 0.000 0.922 341 G HN 0.996 nan 8.290 nan 0.000 0.503 342 F N 0.908 120.809 119.950 -0.082 0.000 2.771 342 F HA 0.158 4.688 4.527 0.005 0.000 0.299 342 F C 2.027 177.793 175.800 -0.057 0.000 1.177 342 F CA 1.005 58.840 58.000 -0.274 0.000 1.450 342 F CB 0.143 38.829 39.000 -0.523 0.000 1.114 342 F HN 0.362 nan 8.300 nan 0.000 0.587 343 S N 0.205 115.978 115.700 0.122 0.000 3.521 343 S HA -0.188 4.285 4.470 0.005 0.000 0.362 343 S C 1.506 176.084 174.600 -0.036 0.000 1.044 343 S CA 0.602 58.868 58.200 0.110 0.000 1.091 343 S CB -1.897 61.432 63.200 0.216 0.000 0.908 343 S HN 1.052 nan 8.310 nan 0.000 0.473 344 G N 0.597 109.214 108.800 -0.305 0.000 2.148 344 G HA2 -0.322 3.641 3.960 0.005 0.000 0.254 344 G HA3 -0.322 3.641 3.960 0.005 0.000 0.254 344 G C -0.113 174.661 174.900 -0.209 0.000 0.981 344 G CA 1.053 45.556 45.100 -0.994 0.000 0.670 344 G HN 1.665 nan 8.290 nan 0.000 0.528 345 H N -4.128 114.965 119.070 0.038 0.000 2.904 345 H HA 0.521 5.080 4.556 0.005 0.000 0.242 345 H C 1.483 177.107 175.328 0.494 0.000 1.193 345 H CA 0.457 56.649 56.048 0.240 0.000 0.946 345 H CB 0.182 30.126 29.762 0.302 0.000 2.135 345 H HN 0.325 nan 8.280 nan 0.000 0.652 346 G N -0.227 108.654 108.800 0.134 0.000 2.887 346 G HA2 -0.093 3.870 3.960 0.005 0.000 0.211 346 G HA3 -0.093 3.870 3.960 0.005 0.000 0.211 346 G C 0.922 175.791 174.900 -0.052 0.000 1.152 346 G CA -0.048 45.025 45.100 -0.044 0.000 0.769 346 G HN 0.371 nan 8.290 nan 0.000 0.541 347 F N 2.791 122.708 119.950 -0.055 0.000 2.134 347 F HA -0.101 4.429 4.527 0.004 0.000 0.299 347 F C 2.835 178.653 175.800 0.030 0.000 1.097 347 F CA 1.993 59.961 58.000 -0.053 0.000 1.264 347 F CB 0.145 39.104 39.000 -0.069 0.000 1.001 347 F HN 0.221 nan 8.300 nan 0.000 0.479 348 K N -0.759 119.665 120.400 0.041 0.000 2.211 348 K HA -0.220 4.102 4.320 0.005 0.000 0.204 348 K C 1.445 178.009 176.600 -0.059 0.000 1.047 348 K CA 2.000 58.261 56.287 -0.043 0.000 0.935 348 K CB -1.024 31.312 32.500 -0.274 0.000 0.728 348 K HN 0.315 nan 8.250 nan 0.000 0.452 349 F N 2.146 122.126 119.950 0.051 0.000 2.765 349 F HA 0.109 4.639 4.527 0.005 0.000 0.302 349 F C 2.290 177.952 175.800 -0.230 0.000 1.111 349 F CA 0.313 58.287 58.000 -0.044 0.000 1.359 349 F CB 0.186 39.205 39.000 0.032 0.000 1.097 349 F HN 0.132 nan 8.300 nan 0.000 0.577 350 S N -0.343 115.249 115.700 -0.180 0.000 2.399 350 S HA -0.224 4.249 4.470 0.005 0.000 0.231 350 S C 2.251 176.642 174.600 -0.348 0.000 1.022 350 S CA 1.317 59.305 58.200 -0.355 0.000 0.983 350 S CB -1.026 61.830 63.200 -0.573 0.000 0.803 350 S HN 0.427 nan 8.310 nan 0.000 0.480 351 S N 2.263 117.623 115.700 -0.566 0.000 2.356 351 S HA 0.039 4.512 4.470 0.005 0.000 0.223 351 S C 2.158 176.495 174.600 -0.437 0.000 1.032 351 S CA 0.985 58.744 58.200 -0.734 0.000 1.005 351 S CB -1.652 60.603 63.200 -1.575 0.000 0.867 351 S HN 0.655 nan 8.310 nan 0.000 0.449 352 G N 1.191 109.782 108.800 -0.348 0.000 2.408 352 G HA2 -0.080 3.883 3.960 0.005 0.000 0.217 352 G HA3 -0.080 3.883 3.960 0.005 0.000 0.217 352 G C 1.441 176.176 174.900 -0.274 0.000 1.150 352 G CA 0.894 45.856 45.100 -0.230 0.000 0.776 352 G HN 0.473 nan 8.290 nan 0.000 0.542 353 V N 1.537 121.312 119.914 -0.232 0.000 2.427 353 V HA -0.051 4.072 4.120 0.005 0.000 0.248 353 V C 3.115 179.076 176.094 -0.222 0.000 1.051 353 V CA 1.811 63.975 62.300 -0.227 0.000 1.048 353 V CB -0.882 30.802 31.823 -0.232 0.000 0.666 353 V HN 0.430 nan 8.190 nan 0.000 0.456 354 G N -0.485 108.165 108.800 -0.250 0.000 2.440 354 G HA2 -0.316 3.647 3.960 0.005 0.000 0.218 354 G HA3 -0.316 3.647 3.960 0.005 0.000 0.218 354 G C 1.519 176.313 174.900 -0.176 0.000 1.154 354 G CA 1.050 46.012 45.100 -0.230 0.000 0.767 354 G HN 0.591 nan 8.290 nan 0.000 0.552 355 E N -0.111 119.984 120.200 -0.175 0.000 2.047 355 E HA -0.097 4.256 4.350 0.005 0.000 0.191 355 E C 2.635 179.175 176.600 -0.100 0.000 0.987 355 E CA 1.092 57.428 56.400 -0.107 0.000 0.799 355 E CB -0.118 29.546 29.700 -0.060 0.000 0.752 355 E HN 0.224 nan 8.360 nan 0.000 0.449 356 V N 1.439 121.236 119.914 -0.196 0.000 2.287 356 V HA -0.282 3.841 4.120 0.005 0.000 0.248 356 V C 2.474 178.528 176.094 -0.068 0.000 1.053 356 V CA 1.654 63.867 62.300 -0.145 0.000 1.027 356 V CB -0.468 31.220 31.823 -0.226 0.000 0.646 356 V HN 0.359 nan 8.190 nan 0.000 0.447 357 L N 0.731 121.904 121.223 -0.083 0.000 2.083 357 L HA -0.159 4.184 4.340 0.005 0.000 0.209 357 L C 2.736 179.580 176.870 -0.043 0.000 1.083 357 L CA 1.845 56.654 54.840 -0.052 0.000 0.752 357 L CB -0.802 41.219 42.059 -0.063 0.000 0.899 357 L HN 0.573 nan 8.230 nan 0.000 0.433 358 S N -0.723 114.942 115.700 -0.057 0.000 2.383 358 S HA -0.223 4.250 4.470 0.005 0.000 0.227 358 S C 1.877 176.462 174.600 -0.024 0.000 1.026 358 S CA 0.904 59.076 58.200 -0.047 0.000 0.981 358 S CB -0.302 62.859 63.200 -0.065 0.000 0.818 358 S HN 0.478 nan 8.310 nan 0.000 0.472 359 Q N 0.804 120.597 119.800 -0.012 0.000 2.046 359 Q HA 0.115 4.458 4.340 0.005 0.000 0.200 359 Q C 2.358 178.364 176.000 0.010 0.000 0.975 359 Q CA 1.431 57.238 55.803 0.008 0.000 0.836 359 Q CB -0.419 28.341 28.738 0.036 0.000 0.896 359 Q HN 0.530 nan 8.270 nan 0.000 0.428 360 L N 0.185 121.414 121.223 0.009 0.000 2.046 360 L HA -0.193 4.150 4.340 0.005 0.000 0.208 360 L C 2.492 179.370 176.870 0.013 0.000 1.077 360 L CA 1.007 55.855 54.840 0.015 0.000 0.747 360 L CB -0.563 41.505 42.059 0.016 0.000 0.896 360 L HN 0.228 nan 8.230 nan 0.000 0.432 361 A N -0.098 122.724 122.820 0.004 0.000 1.898 361 A HA -0.117 4.206 4.320 0.005 0.000 0.216 361 A C 2.188 179.777 177.584 0.008 0.000 1.181 361 A CA 1.324 53.364 52.037 0.006 0.000 0.620 361 A CB -0.499 18.498 19.000 -0.005 0.000 0.819 361 A HN 0.380 nan 8.150 nan 0.000 0.442 362 L N -0.913 120.312 121.223 0.004 0.000 2.270 362 L HA -0.013 4.330 4.340 0.005 0.000 0.210 362 L C 2.406 179.282 176.870 0.009 0.000 1.104 362 L CA 1.612 56.455 54.840 0.006 0.000 0.804 362 L CB -0.130 41.928 42.059 -0.002 0.000 0.937 362 L HN 0.641 nan 8.230 nan 0.000 0.450 363 T N -5.808 108.753 114.554 0.010 0.000 2.986 363 T HA 0.273 4.626 4.350 0.005 0.000 0.264 363 T C 1.368 176.077 174.700 0.015 0.000 0.964 363 T CA 0.517 62.624 62.100 0.012 0.000 0.895 363 T CB 1.055 69.929 68.868 0.010 0.000 1.163 363 T HN 0.301 nan 8.240 nan 0.000 0.517 364 G N 1.513 110.324 108.800 0.018 0.000 2.184 364 G HA2 -0.223 3.740 3.960 0.005 0.000 0.264 364 G HA3 -0.223 3.740 3.960 0.005 0.000 0.264 364 G C -0.100 174.813 174.900 0.020 0.000 0.975 364 G CA 0.582 45.694 45.100 0.021 0.000 0.642 364 G HN 0.794 nan 8.290 nan 0.000 0.536 365 K N -1.378 119.034 120.400 0.020 0.000 2.499 365 K HA 0.772 5.095 4.320 0.005 0.000 0.277 365 K C -0.865 175.755 176.600 0.033 0.000 1.025 365 K CA -0.322 55.979 56.287 0.023 0.000 0.900 365 K CB 2.052 34.561 32.500 0.016 0.000 1.494 365 K HN 0.209 nan 8.250 nan 0.000 0.442 366 T N -0.496 114.085 114.554 0.044 0.000 2.900 366 T HA 0.136 4.489 4.350 0.005 0.000 0.303 366 T C -0.138 174.601 174.700 0.066 0.000 1.142 366 T CA -0.611 61.535 62.100 0.077 0.000 1.007 366 T CB 1.429 70.365 68.868 0.114 0.000 1.156 366 T HN 0.740 nan 8.240 nan 0.000 0.490 367 E N 1.186 121.421 120.200 0.058 0.000 2.427 367 E HA 0.006 4.359 4.350 0.005 0.000 0.196 367 E C -0.184 176.368 176.600 -0.080 0.000 1.028 367 E CA 0.356 56.737 56.400 -0.032 0.000 0.864 367 E CB -0.193 29.453 29.700 -0.089 0.000 0.813 367 E HN 0.634 nan 8.360 nan 0.000 0.514 368 H N 1.125 120.193 119.070 -0.004 0.000 2.615 368 H HA 0.156 4.714 4.556 0.005 0.000 0.363 368 H C -0.608 174.714 175.328 -0.009 0.000 1.148 368 H CA -0.178 55.870 56.048 -0.000 0.000 1.401 368 H CB 0.865 30.637 29.762 0.018 0.000 1.461 368 H HN 0.002 nan 8.280 nan 0.000 0.588 369 D N 2.543 122.993 120.400 0.083 0.000 2.365 369 D HA 0.053 4.696 4.640 0.005 0.000 0.237 369 D C 0.338 176.626 176.300 -0.019 0.000 1.190 369 D CA -0.331 53.668 54.000 -0.001 0.000 0.867 369 D CB 0.090 40.858 40.800 -0.053 0.000 1.050 369 D HN 0.619 nan 8.370 nan 0.000 0.491 370 I N 0.900 121.464 120.570 -0.010 0.000 3.833 370 I HA 0.156 4.329 4.170 0.005 0.000 0.328 370 I C 1.386 177.418 176.117 -0.141 0.000 1.554 370 I CA -0.469 60.833 61.300 0.004 0.000 1.116 370 I CB 0.199 38.322 38.000 0.205 0.000 1.182 370 I HN 0.161 nan 8.210 nan 0.000 0.459 371 S N 2.843 118.426 115.700 -0.195 0.000 2.387 371 S HA -0.241 4.232 4.470 0.005 0.000 0.230 371 S C 1.943 176.364 174.600 -0.299 0.000 1.035 371 S CA 1.623 59.707 58.200 -0.193 0.000 1.014 371 S CB -0.931 62.169 63.200 -0.166 0.000 0.836 371 S HN 0.792 nan 8.310 nan 0.000 0.466 372 I N -2.834 117.397 120.570 -0.564 0.000 2.916 372 I HA 0.152 4.325 4.170 0.005 0.000 0.267 372 I C 0.790 176.552 176.117 -0.592 0.000 1.263 372 I CA 0.851 61.744 61.300 -0.678 0.000 1.471 372 I CB -0.546 36.864 38.000 -0.983 0.000 1.089 372 I HN 0.082 nan 8.210 nan 0.000 0.468 373 F N 1.088 120.935 119.950 -0.171 0.000 2.639 373 F HA 0.341 4.871 4.527 0.005 0.000 0.302 373 F C 1.418 177.176 175.800 -0.070 0.000 1.097 373 F CA -0.982 56.953 58.000 -0.107 0.000 1.294 373 F CB -0.755 38.194 39.000 -0.086 0.000 1.027 373 F HN -0.059 nan 8.300 nan 0.000 0.550 374 S N 1.217 116.938 115.700 0.035 0.000 2.546 374 S HA 0.015 4.488 4.470 0.005 0.000 0.290 374 S C 1.519 176.129 174.600 0.016 0.000 1.290 374 S CA -0.283 57.925 58.200 0.014 0.000 1.069 374 S CB 0.283 63.467 63.200 -0.027 0.000 0.846 374 S HN 0.451 nan 8.310 nan 0.000 0.495 375 I N 4.316 124.888 120.570 0.003 0.000 3.001 375 I HA -0.035 4.138 4.170 0.005 0.000 0.268 375 I C 1.187 177.289 176.117 -0.025 0.000 1.267 375 I CA 0.952 62.241 61.300 -0.018 0.000 1.472 375 I CB -0.114 37.859 38.000 -0.044 0.000 1.089 375 I HN 0.729 nan 8.210 nan 0.000 0.468 376 N N 0.526 119.214 118.700 -0.021 0.000 2.280 376 N HA 0.043 4.786 4.740 0.005 0.000 0.192 376 N C -0.011 175.489 175.510 -0.018 0.000 1.109 376 N CA -0.357 52.680 53.050 -0.022 0.000 0.855 376 N CB 0.231 38.706 38.487 -0.021 0.000 0.974 376 N HN 0.310 nan 8.380 nan 0.000 0.482 377 R N 1.030 121.521 120.500 -0.015 0.000 2.590 377 R HA 0.163 4.506 4.340 0.005 0.000 0.274 377 R C -2.065 174.231 176.300 -0.006 0.000 1.061 377 R CA -1.067 55.024 56.100 -0.015 0.000 1.081 377 R CB 0.072 30.362 30.300 -0.016 0.000 0.984 377 R HN -0.136 nan 8.270 nan 0.000 0.448 378 P HA -0.196 nan 4.420 nan 0.000 0.216 378 P C 0.975 178.279 177.300 0.007 0.000 1.153 378 P CA 2.078 65.177 63.100 -0.002 0.000 0.858 378 P CB 0.002 31.700 31.700 -0.004 0.000 0.789 379 A N -1.482 121.347 122.820 0.016 0.000 2.172 379 A HA -0.095 4.228 4.320 0.005 0.000 0.216 379 A C 2.012 179.613 177.584 0.029 0.000 1.154 379 A CA 0.854 52.907 52.037 0.027 0.000 0.701 379 A CB -1.303 17.725 19.000 0.046 0.000 0.789 379 A HN 0.128 nan 8.150 nan 0.000 0.465 380 L N -1.607 119.630 121.223 0.024 0.000 2.131 380 L HA 0.136 4.479 4.340 0.005 0.000 0.206 380 L C 0.448 177.324 176.870 0.010 0.000 1.087 380 L CA 1.581 56.434 54.840 0.021 0.000 0.767 380 L CB -0.180 41.889 42.059 0.017 0.000 0.917 380 L HN 0.339 nan 8.230 nan 0.000 0.441 381 K N 0.601 121.004 120.400 0.005 0.000 3.200 381 K HA -0.171 4.152 4.320 0.005 0.000 0.272 381 K C 0.031 176.628 176.600 -0.006 0.000 1.150 381 K CA 0.773 57.060 56.287 0.001 0.000 0.801 381 K CB -1.839 30.663 32.500 0.004 0.000 1.269 381 K HN 0.454 nan 8.250 nan 0.000 0.500 382 E N 1.195 121.388 120.200 -0.012 0.000 2.373 382 E HA 0.502 4.855 4.350 0.005 0.000 0.263 382 E C -0.027 176.559 176.600 -0.023 0.000 1.073 382 E CA 0.623 57.010 56.400 -0.023 0.000 0.894 382 E CB 1.072 30.750 29.700 -0.036 0.000 1.008 382 E HN 0.356 nan 8.360 nan 0.000 0.420 383 S N 2.716 118.400 115.700 -0.026 0.000 2.655 383 S HA 0.499 4.972 4.470 0.005 0.000 0.266 383 S C -0.574 174.015 174.600 -0.018 0.000 1.149 383 S CA -0.953 57.236 58.200 -0.019 0.000 0.818 383 S CB 0.472 63.667 63.200 -0.008 0.000 1.130 383 S HN 0.388 nan 8.310 nan 0.000 0.476 384 L N 0.545 121.765 121.223 -0.004 0.000 2.397 384 L HA 0.605 4.948 4.340 0.005 0.000 0.266 384 L C 0.541 177.422 176.870 0.018 0.000 1.040 384 L CA -1.161 53.686 54.840 0.011 0.000 0.800 384 L CB 0.628 42.701 42.059 0.023 0.000 1.324 384 L HN 0.659 nan 8.230 nan 0.000 0.469 385 Q N 0.000 119.819 119.800 0.032 0.000 2.315 385 Q HA 0.000 4.343 4.340 0.005 0.000 0.214 385 Q CA 0.000 55.822 55.803 0.031 0.000 1.022 385 Q CB 0.000 28.763 28.738 0.042 0.000 1.108 385 Q HN 0.000 nan 8.270 nan 0.000 0.481