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_B 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 0.000 174.570 174.600 -0.050 0.000 1.055 1 S CA 0.000 58.148 58.200 -0.086 0.000 1.107 1 S CB 0.000 63.148 63.200 -0.087 0.000 0.593 2 T N 2.108 116.639 114.554 -0.038 0.000 2.792 2 T HA 0.467 4.817 4.350 0.001 0.000 0.280 2 T C -0.900 173.904 174.700 0.174 0.000 0.990 2 T CA -0.293 61.843 62.100 0.059 0.000 0.960 2 T CB 1.176 70.135 68.868 0.152 0.000 0.939 2 T HN 0.340 nan 8.240 nan 0.000 0.439 3 H N 2.359 121.391 119.070 -0.064 0.000 2.473 3 H HA 0.646 5.202 4.556 0.001 0.000 0.327 3 H C -1.236 173.938 175.328 -0.256 0.000 1.105 3 H CA -0.416 55.613 56.048 -0.032 0.000 1.280 3 H CB 0.373 30.110 29.762 -0.042 0.000 1.450 3 H HN 0.462 nan 8.280 nan 0.000 0.492 4 F N 1.719 121.333 119.950 -0.561 0.000 2.631 4 F HA 0.184 4.711 4.527 0.001 0.000 0.328 4 F C 1.013 176.470 175.800 -0.571 0.000 1.067 4 F CA -0.763 57.007 58.000 -0.383 0.000 0.969 4 F CB 1.731 40.621 39.000 -0.183 0.000 1.332 4 F HN 0.550 nan 8.300 nan 0.000 0.490 5 D N 0.077 120.447 120.400 -0.051 0.000 2.103 5 D HA 0.052 4.692 4.640 0.001 0.000 0.199 5 D C -0.078 176.214 176.300 -0.014 0.000 0.978 5 D CA 1.565 55.547 54.000 -0.031 0.000 0.829 5 D CB 0.307 41.122 40.800 0.026 0.000 0.981 5 D HN 0.006 nan 8.370 nan 0.000 0.464 6 V N 0.867 120.788 119.914 0.012 0.000 2.841 6 V HA 0.378 4.499 4.120 0.001 0.000 0.310 6 V C -0.398 175.658 176.094 -0.063 0.000 1.090 6 V CA -0.769 61.521 62.300 -0.017 0.000 0.930 6 V CB 2.900 34.708 31.823 -0.026 0.000 1.014 6 V HN -0.118 nan 8.190 nan 0.000 0.425 7 I N 3.454 123.981 120.570 -0.071 0.000 2.404 7 I HA 0.544 4.715 4.170 0.001 0.000 0.293 7 I C -0.784 175.278 176.117 -0.091 0.000 0.992 7 I CA -0.896 60.323 61.300 -0.135 0.000 1.149 7 I CB 2.171 40.119 38.000 -0.088 0.000 1.315 7 I HN 0.284 nan 8.210 nan 0.000 0.446 8 V N 7.157 126.997 119.914 -0.125 0.000 2.357 8 V HA 0.303 4.423 4.120 0.001 0.000 0.284 8 V C -0.103 175.953 176.094 -0.063 0.000 1.018 8 V CA -0.678 61.576 62.300 -0.077 0.000 0.841 8 V CB 1.749 33.519 31.823 -0.089 0.000 0.991 8 V HN 0.369 nan 8.190 nan 0.000 0.437 9 V N 4.273 124.190 119.914 0.005 0.000 2.333 9 V HA 0.810 4.931 4.120 0.001 0.000 0.274 9 V C 0.661 176.783 176.094 0.046 0.000 1.028 9 V CA 0.328 62.651 62.300 0.038 0.000 0.851 9 V CB 0.791 32.721 31.823 0.179 0.000 1.000 9 V HN 1.234 nan 8.190 nan 0.000 0.456 10 G N 4.420 113.226 108.800 0.010 0.000 2.826 10 G HA2 0.205 4.165 3.960 0.001 0.000 0.623 10 G HA3 0.205 4.165 3.960 0.001 0.000 0.623 10 G C -0.150 174.770 174.900 0.035 0.000 1.127 10 G CA -0.312 44.815 45.100 0.046 0.000 1.165 10 G HN 1.408 nan 8.290 nan 0.000 0.504 11 A N 1.511 124.347 122.820 0.028 0.000 3.293 11 A HA 0.793 5.113 4.320 0.001 0.000 0.282 11 A C 1.337 178.942 177.584 0.035 0.000 1.394 11 A CA 1.083 53.124 52.037 0.008 0.000 1.118 11 A CB -0.152 18.833 19.000 -0.025 0.000 1.133 11 A HN 1.886 nan 8.150 nan 0.000 0.627 12 G N -0.488 108.351 108.800 0.064 0.000 3.075 12 G HA2 0.315 4.275 3.960 0.001 0.000 0.156 12 G HA3 0.315 4.275 3.960 0.001 0.000 0.156 12 G C 1.371 176.256 174.900 -0.024 0.000 1.403 12 G CA 0.707 45.834 45.100 0.045 0.000 1.033 12 G HN 0.399 nan 8.290 nan 0.000 0.589 13 S N -0.821 114.902 115.700 0.039 0.000 2.359 13 S HA -0.176 4.294 4.470 0.001 0.000 0.223 13 S C 2.448 176.955 174.600 -0.155 0.000 1.039 13 S CA 2.316 60.520 58.200 0.006 0.000 1.042 13 S CB -0.327 62.900 63.200 0.045 0.000 0.915 13 S HN 0.286 nan 8.310 nan 0.000 0.439 14 M N 0.526 120.002 119.600 -0.207 0.000 2.248 14 M HA 0.184 4.664 4.480 0.001 0.000 0.265 14 M C 2.562 178.767 176.300 -0.158 0.000 1.079 14 M CA 1.406 56.556 55.300 -0.249 0.000 1.150 14 M CB -2.204 30.225 32.600 -0.285 0.000 1.366 14 M HN 0.475 nan 8.290 nan 0.000 0.433 15 G N 0.016 108.763 108.800 -0.088 0.000 2.402 15 G HA2 -0.212 3.749 3.960 0.001 0.000 0.216 15 G HA3 -0.212 3.749 3.960 0.001 0.000 0.216 15 G C 1.596 176.442 174.900 -0.090 0.000 1.162 15 G CA 0.791 45.849 45.100 -0.070 0.000 0.777 15 G HN 0.318 nan 8.290 nan 0.000 0.539 16 M N 1.316 120.871 119.600 -0.075 0.000 2.175 16 M HA 0.267 4.747 4.480 0.001 0.000 0.264 16 M C 2.642 178.833 176.300 -0.181 0.000 1.063 16 M CA 1.341 56.604 55.300 -0.061 0.000 1.119 16 M CB -0.299 32.307 32.600 0.011 0.000 1.377 16 M HN 0.228 nan 8.290 nan 0.000 0.415 17 A N -0.393 122.239 122.820 -0.312 0.000 1.902 17 A HA 0.024 4.345 4.320 0.001 0.000 0.217 17 A C 2.340 179.672 177.584 -0.420 0.000 1.181 17 A CA 1.909 53.514 52.037 -0.720 0.000 0.623 17 A CB -1.360 17.308 19.000 -0.553 0.000 0.818 17 A HN 0.576 nan 8.150 nan 0.000 0.443 18 A N -0.440 122.228 122.820 -0.253 0.000 1.902 18 A HA 0.112 4.432 4.320 0.001 0.000 0.217 18 A C 2.416 179.915 177.584 -0.141 0.000 1.181 18 A CA 1.945 53.877 52.037 -0.175 0.000 0.623 18 A CB -1.407 17.514 19.000 -0.131 0.000 0.818 18 A HN 0.740 nan 8.150 nan 0.000 0.443 19 G N -1.449 107.278 108.800 -0.122 0.000 2.440 19 G HA2 -0.298 3.663 3.960 0.001 0.000 0.218 19 G HA3 -0.298 3.663 3.960 0.001 0.000 0.218 19 G C 1.559 176.423 174.900 -0.060 0.000 1.154 19 G CA 1.326 46.376 45.100 -0.084 0.000 0.767 19 G HN 0.676 nan 8.290 nan 0.000 0.552 20 Y N 0.963 121.138 120.300 -0.208 0.000 2.145 20 Y HA -0.143 4.408 4.550 0.001 0.000 0.286 20 Y C 2.989 178.802 175.900 -0.144 0.000 1.145 20 Y CA 2.177 60.179 58.100 -0.164 0.000 1.148 20 Y CB -0.110 38.192 38.460 -0.264 0.000 0.981 20 Y HN 0.140 nan 8.280 nan 0.000 0.507 21 Q N 0.526 120.174 119.800 -0.252 0.000 2.084 21 Q HA -0.173 4.168 4.340 0.001 0.000 0.202 21 Q C 2.420 178.275 176.000 -0.241 0.000 0.978 21 Q CA 1.911 57.537 55.803 -0.294 0.000 0.844 21 Q CB -0.472 28.173 28.738 -0.155 0.000 0.898 21 Q HN 0.587 nan 8.270 nan 0.000 0.426 22 L N -0.119 121.003 121.223 -0.169 0.000 2.027 22 L HA -0.121 4.219 4.340 0.001 0.000 0.206 22 L C 2.511 179.310 176.870 -0.119 0.000 1.074 22 L CA 1.068 55.837 54.840 -0.118 0.000 0.745 22 L CB -0.664 41.344 42.059 -0.085 0.000 0.898 22 L HN 0.105 nan 8.230 nan 0.000 0.433 23 A N 0.071 122.816 122.820 -0.126 0.000 1.933 23 A HA -0.266 4.055 4.320 0.001 0.000 0.218 23 A C 2.345 179.853 177.584 -0.127 0.000 1.175 23 A CA 1.956 53.937 52.037 -0.093 0.000 0.628 23 A CB -0.490 18.475 19.000 -0.058 0.000 0.814 23 A HN 0.338 nan 8.150 nan 0.000 0.444 24 K N -0.449 119.807 120.400 -0.239 0.000 2.360 24 K HA -0.115 4.206 4.320 0.001 0.000 0.201 24 K C 1.548 178.062 176.600 -0.144 0.000 1.046 24 K CA 1.344 57.488 56.287 -0.238 0.000 0.945 24 K CB -0.108 32.126 32.500 -0.443 0.000 0.750 24 K HN 0.630 nan 8.250 nan 0.000 0.464 25 Q N -1.031 118.695 119.800 -0.124 0.000 2.280 25 Q HA 0.126 4.467 4.340 0.001 0.000 0.201 25 Q C 0.383 176.353 176.000 -0.049 0.000 0.890 25 Q CA 0.363 56.120 55.803 -0.077 0.000 0.947 25 Q CB 1.095 29.790 28.738 -0.072 0.000 1.081 25 Q HN 0.529 nan 8.270 nan 0.000 0.502 26 G N 0.732 109.504 108.800 -0.046 0.000 2.136 26 G HA2 -0.238 3.722 3.960 0.001 0.000 0.242 26 G HA3 -0.238 3.722 3.960 0.001 0.000 0.242 26 G C 0.080 174.973 174.900 -0.012 0.000 0.989 26 G CA -0.034 45.052 45.100 -0.023 0.000 0.682 26 G HN 0.225 nan 8.290 nan 0.000 0.522 27 V N 1.047 120.949 119.914 -0.019 0.000 2.461 27 V HA 0.308 4.429 4.120 0.001 0.000 0.275 27 V C 1.081 177.188 176.094 0.021 0.000 1.047 27 V CA -0.253 62.045 62.300 -0.003 0.000 0.955 27 V CB 1.611 33.424 31.823 -0.017 0.000 0.988 27 V HN 0.398 nan 8.190 nan 0.000 0.471 28 K N 3.880 124.310 120.400 0.050 0.000 2.336 28 K HA 0.211 4.532 4.320 0.001 0.000 0.290 28 K C -0.308 176.411 176.600 0.199 0.000 1.067 28 K CA 0.107 56.466 56.287 0.119 0.000 0.962 28 K CB 0.102 32.648 32.500 0.078 0.000 1.008 28 K HN 0.814 nan 8.250 nan 0.000 0.467 29 T N 4.728 119.378 114.554 0.161 0.000 2.863 29 T HA 0.360 4.710 4.350 0.001 0.000 0.285 29 T C -1.242 173.327 174.700 -0.218 0.000 1.009 29 T CA -0.762 61.341 62.100 0.004 0.000 0.989 29 T CB 1.274 70.112 68.868 -0.050 0.000 1.004 29 T HN 0.481 nan 8.240 nan 0.000 0.455 30 L N 3.629 124.502 121.223 -0.583 0.000 2.333 30 L HA 0.703 5.044 4.340 0.001 0.000 0.280 30 L C -1.727 174.854 176.870 -0.481 0.000 1.004 30 L CA -0.615 53.690 54.840 -0.892 0.000 0.820 30 L CB 0.886 41.926 42.059 -1.699 0.000 1.247 30 L HN 0.553 nan 8.230 nan 0.000 0.416 31 L N 5.943 126.954 121.223 -0.352 0.000 2.305 31 L HA 0.658 4.999 4.340 0.001 0.000 0.284 31 L C -0.778 175.950 176.870 -0.237 0.000 1.013 31 L CA -0.475 54.228 54.840 -0.229 0.000 0.819 31 L CB 1.945 43.918 42.059 -0.144 0.000 1.227 31 L HN 0.338 nan 8.230 nan 0.000 0.417 32 V N 1.871 121.660 119.914 -0.207 0.000 2.417 32 V HA 0.504 4.624 4.120 0.001 0.000 0.291 32 V C -0.866 175.140 176.094 -0.147 0.000 1.024 32 V CA -0.529 61.650 62.300 -0.202 0.000 0.861 32 V CB 1.884 33.578 31.823 -0.216 0.000 0.985 32 V HN 0.693 nan 8.190 nan 0.000 0.436 33 D N 2.375 122.677 120.400 -0.162 0.000 2.738 33 D HA 0.680 5.320 4.640 0.001 0.000 0.237 33 D C 0.698 176.825 176.300 -0.288 0.000 1.123 33 D CA -0.107 53.796 54.000 -0.161 0.000 0.856 33 D CB 2.367 43.123 40.800 -0.074 0.000 1.552 33 D HN 0.558 nan 8.370 nan 0.000 0.480 34 A N 2.341 124.907 122.820 -0.422 0.000 2.067 34 A HA 0.094 4.415 4.320 0.001 0.000 0.219 34 A C 0.195 177.137 177.584 -1.070 0.000 1.158 34 A CA 1.126 52.703 52.037 -0.767 0.000 0.661 34 A CB -0.325 18.037 19.000 -1.063 0.000 0.801 34 A HN 0.465 nan 8.150 nan 0.000 0.452 35 F N -2.071 117.623 119.950 -0.427 0.000 3.145 35 F HA 0.516 5.044 4.527 0.001 0.000 0.324 35 F C -0.295 175.152 175.800 -0.589 0.000 1.467 35 F CA -1.060 56.608 58.000 -0.552 0.000 1.048 35 F CB 0.429 38.899 39.000 -0.883 0.000 1.698 35 F HN -0.124 nan 8.300 nan 0.000 0.427 36 D N 1.520 121.815 120.400 -0.174 0.000 2.408 36 D HA 0.314 4.954 4.640 0.001 0.000 0.261 36 D C -2.859 173.540 176.300 0.165 0.000 1.190 36 D CA -2.234 51.700 54.000 -0.111 0.000 0.910 36 D CB 0.819 41.543 40.800 -0.127 0.000 1.097 36 D HN -0.041 nan 8.370 nan 0.000 0.522 37 P HA 0.264 nan 4.420 nan 0.000 0.275 37 P C -2.606 174.732 177.300 0.063 0.000 1.227 37 P CA -1.231 62.000 63.100 0.219 0.000 0.781 37 P CB 0.490 32.273 31.700 0.139 0.000 0.906 38 P HA 0.183 nan 4.420 nan 0.000 0.278 38 P C -0.658 176.757 177.300 0.192 0.000 1.238 38 P CA 0.308 63.430 63.100 0.036 0.000 0.794 38 P CB 0.520 32.190 31.700 -0.049 0.000 0.955 39 H N -1.802 117.484 119.070 0.361 0.000 2.960 39 H HA 0.616 5.173 4.556 0.001 0.000 0.303 39 H C 0.223 175.432 175.328 -0.199 0.000 1.412 39 H CA -0.659 55.413 56.048 0.040 0.000 1.227 39 H CB 0.165 29.925 29.762 -0.003 0.000 1.912 39 H HN 0.277 nan 8.280 nan 0.000 0.583 40 T N -2.880 111.544 114.554 -0.218 0.000 3.215 40 T HA 0.277 4.628 4.350 0.001 0.000 0.271 40 T C -0.146 174.113 174.700 -0.734 0.000 1.012 40 T CA -0.224 61.364 62.100 -0.852 0.000 0.899 40 T CB -1.066 67.444 68.868 -0.597 0.000 1.089 40 T HN 0.641 nan 8.240 nan 0.000 0.552 41 N N 0.102 118.678 118.700 -0.206 0.000 2.205 41 N HA 0.352 5.093 4.740 0.001 0.000 0.201 41 N C 1.220 176.838 175.510 0.181 0.000 1.128 41 N CA -0.150 52.791 53.050 -0.181 0.000 0.867 41 N CB 0.736 38.721 38.487 -0.838 0.000 0.996 41 N HN 0.499 nan 8.380 nan 0.000 0.503 42 G N -0.543 108.355 108.800 0.164 0.000 3.134 42 G HA2 0.215 4.176 3.960 0.001 0.000 0.158 42 G HA3 0.215 4.176 3.960 0.001 0.000 0.158 42 G C 0.151 175.135 174.900 0.140 0.000 1.334 42 G CA -0.280 44.979 45.100 0.266 0.000 1.001 42 G HN 0.069 nan 8.290 nan 0.000 0.600 43 S N -0.052 115.692 115.700 0.072 0.000 2.650 43 S HA 0.170 4.641 4.470 0.001 0.000 0.240 43 S C 0.822 175.459 174.600 0.062 0.000 1.007 43 S CA -0.269 57.992 58.200 0.101 0.000 0.984 43 S CB -0.136 63.179 63.200 0.191 0.000 0.910 43 S HN 0.722 nan 8.310 nan 0.000 0.509 44 H N 0.260 119.383 119.070 0.089 0.000 2.893 44 H HA 0.271 4.827 4.556 0.001 0.000 0.270 44 H C 0.474 175.721 175.328 -0.134 0.000 1.095 44 H CA -0.407 55.612 56.048 -0.048 0.000 1.186 44 H CB -0.020 29.750 29.762 0.013 0.000 1.562 44 H HN 0.480 nan 8.280 nan 0.000 0.536 45 H N -0.045 118.929 119.070 -0.160 0.000 2.523 45 H HA 0.429 4.985 4.556 0.001 0.000 0.317 45 H C 0.999 176.279 175.328 -0.080 0.000 1.511 45 H CA -0.062 55.924 56.048 -0.103 0.000 1.499 45 H CB 0.582 30.277 29.762 -0.112 0.000 1.742 45 H HN 0.208 nan 8.280 nan 0.000 0.750 46 G N 0.065 108.828 108.800 -0.061 0.000 2.157 46 G HA2 -0.356 3.605 3.960 0.001 0.000 0.239 46 G HA3 -0.356 3.605 3.960 0.001 0.000 0.239 46 G C 0.375 175.258 174.900 -0.028 0.000 0.982 46 G CA 0.977 46.049 45.100 -0.047 0.000 0.650 46 G HN 1.226 nan 8.290 nan 0.000 0.527 47 D N -2.619 117.743 120.400 -0.062 0.000 3.324 47 D HA -0.260 4.380 4.640 0.001 0.000 0.183 47 D C 0.741 176.911 176.300 -0.216 0.000 1.646 47 D CA 3.367 57.322 54.000 -0.075 0.000 2.139 47 D CB -1.954 38.868 40.800 0.036 0.000 1.346 47 D HN 1.838 nan 8.370 nan 0.000 0.405 48 T N -3.236 111.077 114.554 -0.402 0.000 2.907 48 T HA 0.825 5.175 4.350 0.001 0.000 0.292 48 T C -0.525 173.829 174.700 -0.577 0.000 1.043 48 T CA -1.182 60.531 62.100 -0.646 0.000 1.003 48 T CB 2.555 70.872 68.868 -0.918 0.000 1.084 48 T HN 0.414 nan 8.240 nan 0.000 0.483 49 R N 1.253 121.561 120.500 -0.321 0.000 2.651 49 R HA 0.471 4.811 4.340 0.001 0.000 0.278 49 R C -0.861 175.524 176.300 0.142 0.000 1.010 49 R CA -0.899 55.188 56.100 -0.023 0.000 0.896 49 R CB 1.901 32.076 30.300 -0.209 0.000 1.211 49 R HN 0.645 nan 8.270 nan 0.000 0.456 50 I N 3.452 124.088 120.570 0.109 0.000 2.474 50 I HA 0.331 4.501 4.170 0.001 0.000 0.287 50 I C 0.694 176.772 176.117 -0.064 0.000 1.048 50 I CA -0.453 60.802 61.300 -0.075 0.000 1.383 50 I CB 0.971 38.799 38.000 -0.286 0.000 1.412 50 I HN 0.530 nan 8.210 nan 0.000 0.531 51 I N 6.989 127.519 120.570 -0.067 0.000 2.406 51 I HA 0.405 4.576 4.170 0.001 0.000 0.290 51 I C -0.465 175.541 176.117 -0.184 0.000 0.999 51 I CA -0.516 60.728 61.300 -0.094 0.000 1.124 51 I CB 0.929 38.895 38.000 -0.056 0.000 1.289 51 I HN 0.582 nan 8.210 nan 0.000 0.441 52 R N 4.901 125.302 120.500 -0.166 0.000 2.832 52 R HA 0.519 4.860 4.340 0.001 0.000 0.271 52 R C -0.421 175.783 176.300 -0.160 0.000 0.996 52 R CA -0.540 55.439 56.100 -0.201 0.000 0.977 52 R CB 1.765 32.067 30.300 0.004 0.000 1.168 52 R HN 0.735 nan 8.270 nan 0.000 0.482 53 H N 0.062 119.178 119.070 0.076 0.000 2.338 53 H HA 0.282 4.838 4.556 0.001 0.000 0.291 53 H C 0.112 175.508 175.328 0.114 0.000 0.989 53 H CA 0.013 56.100 56.048 0.066 0.000 1.281 53 H CB 0.348 30.128 29.762 0.030 0.000 1.484 53 H HN 0.569 nan 8.280 nan 0.000 0.576 54 A N 1.251 124.177 122.820 0.175 0.000 2.491 54 A HA 0.094 4.415 4.320 0.001 0.000 0.261 54 A C -1.231 176.432 177.584 0.132 0.000 1.101 54 A CA 0.409 52.517 52.037 0.118 0.000 0.772 54 A CB -0.768 18.258 19.000 0.044 0.000 1.043 54 A HN 0.505 nan 8.150 nan 0.000 0.501 55 Y N 2.380 122.665 120.300 -0.024 0.000 2.388 55 Y HA 0.429 4.980 4.550 0.001 0.000 0.328 55 Y C 1.411 177.235 175.900 -0.128 0.000 0.963 55 Y CA 0.039 58.113 58.100 -0.042 0.000 1.240 55 Y CB 1.536 40.051 38.460 0.091 0.000 1.118 55 Y HN 0.772 nan 8.280 nan 0.000 0.484 56 G N 2.781 111.197 108.800 -0.640 0.000 2.448 56 G HA2 -0.230 3.731 3.960 0.001 0.000 0.219 56 G HA3 -0.230 3.731 3.960 0.001 0.000 0.219 56 G C 1.028 175.775 174.900 -0.256 0.000 1.127 56 G CA 0.728 45.396 45.100 -0.719 0.000 0.766 56 G HN 0.635 nan 8.290 nan 0.000 0.552 57 E N -0.454 119.555 120.200 -0.318 0.000 2.358 57 E HA 0.353 4.703 4.350 0.001 0.000 0.195 57 E C 1.020 177.714 176.600 0.156 0.000 1.010 57 E CA 0.740 57.069 56.400 -0.120 0.000 0.856 57 E CB 0.301 29.774 29.700 -0.379 0.000 0.795 57 E HN 0.405 nan 8.360 nan 0.000 0.504 58 G N 0.227 109.158 108.800 0.218 0.000 2.158 58 G HA2 -0.023 3.937 3.960 0.001 0.000 0.238 58 G HA3 -0.023 3.937 3.960 0.001 0.000 0.238 58 G C 0.041 175.171 174.900 0.384 0.000 1.723 58 G CA -0.450 44.843 45.100 0.321 0.000 0.911 58 G HN 0.099 nan 8.290 nan 0.000 0.741 59 R N 1.321 121.963 120.500 0.236 0.000 2.200 59 R HA -0.128 4.213 4.340 0.001 0.000 0.234 59 R C 1.710 178.137 176.300 0.212 0.000 1.127 59 R CA 1.832 58.074 56.100 0.237 0.000 0.989 59 R CB -0.168 30.272 30.300 0.234 0.000 0.869 59 R HN 0.584 nan 8.270 nan 0.000 0.459 60 E N 0.808 121.096 120.200 0.147 0.000 2.333 60 E HA -0.212 4.139 4.350 0.001 0.000 0.198 60 E C 0.832 177.378 176.600 -0.090 0.000 1.007 60 E CA 1.014 57.403 56.400 -0.019 0.000 0.845 60 E CB -0.466 29.115 29.700 -0.199 0.000 0.766 60 E HN 0.609 nan 8.360 nan 0.000 0.507 61 Y N 0.714 120.989 120.300 -0.042 0.000 2.544 61 Y HA 0.005 4.555 4.550 0.001 0.000 0.286 61 Y C 2.395 178.277 175.900 -0.030 0.000 1.141 61 Y CA 0.209 58.259 58.100 -0.083 0.000 1.299 61 Y CB 0.320 38.669 38.460 -0.185 0.000 1.030 61 Y HN -0.127 nan 8.280 nan 0.000 0.543 62 V N 1.078 121.017 119.914 0.041 0.000 2.287 62 V HA -0.259 3.861 4.120 0.001 0.000 0.248 62 V C -0.416 175.641 176.094 -0.062 0.000 1.053 62 V CA 2.032 64.262 62.300 -0.116 0.000 1.027 62 V CB -1.620 29.809 31.823 -0.656 0.000 0.646 62 V HN 0.286 nan 8.190 nan 0.000 0.447 63 P HA -0.154 nan 4.420 nan 0.000 0.215 63 P C 1.917 179.285 177.300 0.112 0.000 1.153 63 P CA 1.209 64.325 63.100 0.026 0.000 0.853 63 P CB -0.066 31.655 31.700 0.035 0.000 0.788 64 L N -0.681 120.655 121.223 0.187 0.000 2.141 64 L HA -0.026 4.314 4.340 0.001 0.000 0.209 64 L C 2.175 179.265 176.870 0.368 0.000 1.094 64 L CA 1.706 56.726 54.840 0.300 0.000 0.763 64 L CB -1.447 40.787 42.059 0.292 0.000 0.908 64 L HN -0.138 nan 8.230 nan 0.000 0.437 65 A N -0.602 122.455 122.820 0.395 0.000 1.902 65 A HA -0.150 4.170 4.320 0.001 0.000 0.217 65 A C 2.232 179.870 177.584 0.091 0.000 1.181 65 A CA 1.871 54.027 52.037 0.198 0.000 0.623 65 A CB -0.795 18.294 19.000 0.149 0.000 0.818 65 A HN 0.467 nan 8.150 nan 0.000 0.443 66 L N -1.230 120.012 121.223 0.030 0.000 2.056 66 L HA -0.156 4.184 4.340 0.001 0.000 0.207 66 L C 2.758 179.605 176.870 -0.038 0.000 1.078 66 L CA 1.597 56.383 54.840 -0.089 0.000 0.749 66 L CB -0.419 41.592 42.059 -0.080 0.000 0.901 66 L HN 0.361 nan 8.230 nan 0.000 0.433 67 R N 0.278 120.796 120.500 0.030 0.000 2.075 67 R HA -0.096 4.244 4.340 0.001 0.000 0.232 67 R C 2.318 178.597 176.300 -0.035 0.000 1.126 67 R CA 1.877 58.002 56.100 0.041 0.000 0.963 67 R CB -0.660 29.739 30.300 0.165 0.000 0.858 67 R HN 0.147 nan 8.270 nan 0.000 0.435 68 S N 0.401 116.070 115.700 -0.052 0.000 2.368 68 S HA -0.181 4.290 4.470 0.001 0.000 0.225 68 S C 1.716 176.143 174.600 -0.288 0.000 1.030 68 S CA 1.377 59.427 58.200 -0.250 0.000 0.999 68 S CB -0.353 62.767 63.200 -0.133 0.000 0.844 68 S HN 0.382 nan 8.310 nan 0.000 0.459 69 Q N 1.506 121.268 119.800 -0.064 0.000 2.096 69 Q HA -0.140 4.201 4.340 0.001 0.000 0.204 69 Q C 1.803 177.763 176.000 -0.066 0.000 0.982 69 Q CA 1.760 57.532 55.803 -0.052 0.000 0.850 69 Q CB -0.319 28.365 28.738 -0.089 0.000 0.901 69 Q HN 0.617 nan 8.270 nan 0.000 0.422 70 E N -0.338 119.860 120.200 -0.003 0.000 2.085 70 E HA -0.184 4.167 4.350 0.001 0.000 0.194 70 E C 2.001 178.627 176.600 0.043 0.000 0.994 70 E CA 1.359 57.809 56.400 0.084 0.000 0.801 70 E CB -0.199 29.525 29.700 0.040 0.000 0.743 70 E HN 0.369 nan 8.360 nan 0.000 0.453 71 L N -0.713 120.450 121.223 -0.100 0.000 2.141 71 L HA -0.138 4.203 4.340 0.001 0.000 0.209 71 L C 2.128 178.913 176.870 -0.142 0.000 1.094 71 L CA 1.010 55.756 54.840 -0.156 0.000 0.763 71 L CB -0.341 41.532 42.059 -0.310 0.000 0.908 71 L HN 0.278 nan 8.230 nan 0.000 0.437 72 W N -1.507 119.720 121.300 -0.122 0.000 2.388 72 W HA -0.179 4.482 4.660 0.001 0.000 0.294 72 W C 2.398 178.820 176.519 -0.162 0.000 1.212 72 W CA -0.002 57.215 57.345 -0.213 0.000 1.271 72 W CB -0.290 28.941 29.460 -0.382 0.000 1.126 72 W HN 0.028 nan 8.180 nan 0.000 0.535 73 Y N 0.809 121.175 120.300 0.111 0.000 2.224 73 Y HA -0.196 4.355 4.550 0.001 0.000 0.289 73 Y C 2.227 178.175 175.900 0.080 0.000 1.146 73 Y CA 1.332 59.479 58.100 0.079 0.000 1.182 73 Y CB -0.944 37.537 38.460 0.035 0.000 0.983 73 Y HN 0.073 nan 8.280 nan 0.000 0.524 74 E N -0.503 119.826 120.200 0.215 0.000 2.077 74 E HA -0.217 4.133 4.350 0.001 0.000 0.193 74 E C 2.088 178.767 176.600 0.131 0.000 0.989 74 E CA 1.215 57.706 56.400 0.152 0.000 0.800 74 E CB -0.401 29.374 29.700 0.125 0.000 0.746 74 E HN 0.281 nan 8.360 nan 0.000 0.452 75 L N 1.633 122.915 121.223 0.098 0.000 2.046 75 L HA -0.196 4.145 4.340 0.001 0.000 0.208 75 L C 2.236 179.143 176.870 0.061 0.000 1.077 75 L CA 1.865 56.717 54.840 0.020 0.000 0.747 75 L CB -0.369 41.639 42.059 -0.086 0.000 0.896 75 L HN -0.009 nan 8.230 nan 0.000 0.432 76 E N -0.030 120.246 120.200 0.126 0.000 2.097 76 E HA -0.272 4.079 4.350 0.001 0.000 0.196 76 E C 2.098 178.769 176.600 0.119 0.000 1.000 76 E CA 1.784 58.266 56.400 0.138 0.000 0.804 76 E CB -0.100 29.736 29.700 0.227 0.000 0.740 76 E HN 0.492 nan 8.360 nan 0.000 0.454 77 K N -0.243 120.235 120.400 0.129 0.000 2.288 77 K HA -0.055 4.266 4.320 0.001 0.000 0.201 77 K C 1.791 178.447 176.600 0.093 0.000 1.048 77 K CA 1.153 57.504 56.287 0.107 0.000 0.956 77 K CB 0.085 32.649 32.500 0.107 0.000 0.746 77 K HN 0.230 nan 8.250 nan 0.000 0.461 78 E N -0.181 120.076 120.200 0.094 0.000 2.340 78 E HA -0.013 4.337 4.350 0.001 0.000 0.194 78 E C 0.548 177.204 176.600 0.094 0.000 0.996 78 E CA 0.402 56.862 56.400 0.101 0.000 0.869 78 E CB 0.647 30.424 29.700 0.128 0.000 0.835 78 E HN 0.005 nan 8.360 nan 0.000 0.493 79 T N -0.818 113.777 114.554 0.068 0.000 2.930 79 T HA 0.117 4.468 4.350 0.001 0.000 0.290 79 T C 0.533 175.243 174.700 0.017 0.000 1.052 79 T CA -0.805 61.327 62.100 0.053 0.000 1.017 79 T CB 1.173 70.050 68.868 0.014 0.000 1.137 79 T HN 0.176 nan 8.240 nan 0.000 0.511 80 H N 0.759 119.750 119.070 -0.131 0.000 2.551 80 H HA 0.193 4.750 4.556 0.001 0.000 0.266 80 H C 0.184 175.392 175.328 -0.200 0.000 0.964 80 H CA -0.015 55.932 56.048 -0.167 0.000 1.180 80 H CB -0.365 29.271 29.762 -0.211 0.000 1.408 80 H HN 0.460 nan 8.280 nan 0.000 0.563 81 H N 1.710 120.458 119.070 -0.537 0.000 2.629 81 H HA 0.183 4.740 4.556 0.001 0.000 0.357 81 H C 0.052 175.260 175.328 -0.199 0.000 1.121 81 H CA -0.311 55.506 56.048 -0.385 0.000 1.406 81 H CB 1.651 31.195 29.762 -0.362 0.000 1.456 81 H HN 0.081 nan 8.280 nan 0.000 0.579 82 K N 2.332 122.688 120.400 -0.074 0.000 2.379 82 K HA 0.055 4.376 4.320 0.001 0.000 0.284 82 K C 0.503 177.113 176.600 0.016 0.000 1.044 82 K CA -0.084 56.144 56.287 -0.099 0.000 0.974 82 K CB 0.184 32.481 32.500 -0.338 0.000 0.962 82 K HN 0.395 nan 8.250 nan 0.000 0.474 83 I N 3.538 124.177 120.570 0.115 0.000 3.194 83 I HA 0.211 4.382 4.170 0.001 0.000 0.271 83 I C 0.161 176.404 176.117 0.210 0.000 1.150 83 I CA 0.432 61.808 61.300 0.126 0.000 1.440 83 I CB -0.496 37.549 38.000 0.075 0.000 1.276 83 I HN 0.567 nan 8.210 nan 0.000 0.457 84 F N 0.619 120.605 119.950 0.061 0.000 2.581 84 F HA 0.519 5.047 4.527 0.001 0.000 0.311 84 F C -0.935 174.923 175.800 0.096 0.000 1.113 84 F CA -0.286 57.687 58.000 -0.045 0.000 0.935 84 F CB 1.897 40.788 39.000 -0.182 0.000 1.232 84 F HN -0.320 nan 8.300 nan 0.000 0.445 85 T N 5.203 119.316 114.554 -0.735 0.000 2.812 85 T HA 0.235 4.586 4.350 0.001 0.000 0.282 85 T C -0.657 173.470 174.700 -0.955 0.000 0.990 85 T CA -0.775 61.018 62.100 -0.512 0.000 0.960 85 T CB 1.465 70.301 68.868 -0.053 0.000 0.948 85 T HN 0.558 nan 8.240 nan 0.000 0.438 86 K N 2.993 123.038 120.400 -0.591 0.000 2.278 86 K HA 0.104 4.424 4.320 0.001 0.000 0.237 86 K C 1.495 178.083 176.600 -0.021 0.000 1.229 86 K CA -0.156 55.962 56.287 -0.283 0.000 1.155 86 K CB -0.274 32.316 32.500 0.150 0.000 1.590 86 K HN 0.762 nan 8.250 nan 0.000 0.290 87 T N -0.741 113.798 114.554 -0.025 0.000 3.055 87 T HA 0.100 4.451 4.350 0.001 0.000 0.265 87 T C 0.939 175.741 174.700 0.169 0.000 1.111 87 T CA 0.230 62.400 62.100 0.115 0.000 1.118 87 T CB -0.236 68.715 68.868 0.138 0.000 0.909 87 T HN 0.572 nan 8.240 nan 0.000 0.501 88 G N 0.009 108.863 108.800 0.090 0.000 2.733 88 G HA2 0.052 4.013 3.960 0.001 0.000 0.686 88 G HA3 0.052 4.013 3.960 0.001 0.000 0.686 88 G C -0.910 173.970 174.900 -0.034 0.000 1.373 88 G CA -0.587 44.498 45.100 -0.025 0.000 0.838 88 G HN 0.869 nan 8.290 nan 0.000 0.588 89 V N 1.914 121.692 119.914 -0.228 0.000 2.577 89 V HA 0.638 4.759 4.120 0.001 0.000 0.303 89 V C -0.007 176.072 176.094 -0.025 0.000 1.042 89 V CA -0.749 61.485 62.300 -0.111 0.000 0.872 89 V CB 1.593 33.317 31.823 -0.165 0.000 0.998 89 V HN 1.131 nan 8.190 nan 0.000 0.423 90 L N 6.412 127.674 121.223 0.064 0.000 2.282 90 L HA 0.744 5.085 4.340 0.001 0.000 0.288 90 L C -0.550 176.335 176.870 0.024 0.000 1.033 90 L CA 0.138 55.027 54.840 0.081 0.000 0.807 90 L CB 1.633 43.548 42.059 -0.239 0.000 1.209 90 L HN 0.450 nan 8.230 nan 0.000 0.423 91 V N 6.632 126.588 119.914 0.070 0.000 2.487 91 V HA 0.603 4.724 4.120 0.001 0.000 0.298 91 V C -0.523 175.668 176.094 0.163 0.000 1.028 91 V CA -0.393 61.941 62.300 0.057 0.000 0.860 91 V CB 1.185 33.017 31.823 0.016 0.000 0.991 91 V HN 0.701 nan 8.190 nan 0.000 0.427 92 F N 2.345 122.379 119.950 0.139 0.000 2.664 92 F HA 1.060 5.587 4.527 0.001 0.000 0.317 92 F C -0.028 175.823 175.800 0.084 0.000 1.108 92 F CA -1.152 56.921 58.000 0.123 0.000 0.957 92 F CB 1.724 40.821 39.000 0.162 0.000 1.365 92 F HN 0.775 nan 8.300 nan 0.000 0.475 93 G N -0.120 108.897 108.800 0.362 0.000 2.451 93 G HA2 0.543 4.503 3.960 0.001 0.000 0.292 93 G HA3 0.543 4.503 3.960 0.001 0.000 0.292 93 G C -3.676 170.869 174.900 -0.592 0.000 1.427 93 G CA -1.405 43.643 45.100 -0.085 0.000 0.792 93 G HN 0.479 nan 8.290 nan 0.000 0.498 94 P HA 0.229 nan 4.420 nan 0.000 0.271 94 P C -0.286 176.897 177.300 -0.195 0.000 1.220 94 P CA -0.014 62.716 63.100 -0.617 0.000 0.768 94 P CB 0.476 31.972 31.700 -0.340 0.000 0.848 95 K N 2.491 122.849 120.400 -0.070 0.000 2.491 95 K HA 0.170 4.491 4.320 0.001 0.000 0.279 95 K C 1.432 178.030 176.600 -0.002 0.000 1.026 95 K CA 1.102 57.386 56.287 -0.005 0.000 1.070 95 K CB -0.575 31.945 32.500 0.033 0.000 0.887 95 K HN 0.827 nan 8.250 nan 0.000 0.481 96 G N 2.872 111.675 108.800 0.004 0.000 2.189 96 G HA2 -0.324 3.637 3.960 0.001 0.000 0.267 96 G HA3 -0.324 3.637 3.960 0.001 0.000 0.267 96 G C 0.377 175.281 174.900 0.008 0.000 0.975 96 G CA 0.570 45.676 45.100 0.010 0.000 0.644 96 G HN 0.760 nan 8.290 nan 0.000 0.537 97 E N -0.339 119.858 120.200 -0.005 0.000 2.603 97 E HA 0.293 4.644 4.350 0.001 0.000 0.211 97 E C -0.155 176.451 176.600 0.009 0.000 0.995 97 E CA 0.221 56.622 56.400 0.001 0.000 0.990 97 E CB 0.812 30.508 29.700 -0.006 0.000 1.036 97 E HN 0.299 nan 8.360 nan 0.000 0.475 98 S N 0.523 116.233 115.700 0.016 0.000 2.756 98 S HA 0.376 4.846 4.470 0.001 0.000 0.303 98 S C 0.555 175.192 174.600 0.062 0.000 1.135 98 S CA -0.507 57.722 58.200 0.050 0.000 1.066 98 S CB 1.625 64.863 63.200 0.063 0.000 1.008 98 S HN 0.263 nan 8.310 nan 0.000 0.482 99 A N 2.512 125.376 122.820 0.072 0.000 1.969 99 A HA -0.008 4.313 4.320 0.001 0.000 0.218 99 A C 1.567 179.197 177.584 0.077 0.000 1.169 99 A CA 1.200 53.274 52.037 0.062 0.000 0.635 99 A CB -0.564 18.471 19.000 0.060 0.000 0.810 99 A HN 0.738 nan 8.150 nan 0.000 0.445 100 F N 0.753 120.679 119.950 -0.040 0.000 2.102 100 F HA -0.151 4.377 4.527 0.001 0.000 0.298 100 F C 2.225 177.990 175.800 -0.057 0.000 1.105 100 F CA 2.024 59.982 58.000 -0.070 0.000 1.239 100 F CB -0.369 38.579 39.000 -0.087 0.000 0.991 100 F HN 0.027 nan 8.300 nan 0.000 0.474 101 V N 0.596 120.502 119.914 -0.013 0.000 2.343 101 V HA -0.287 3.833 4.120 0.001 0.000 0.247 101 V C 2.756 178.788 176.094 -0.104 0.000 1.051 101 V CA 1.763 64.007 62.300 -0.094 0.000 1.036 101 V CB -1.653 30.191 31.823 0.035 0.000 0.654 101 V HN 0.485 nan 8.190 nan 0.000 0.451 102 A N 0.067 122.859 122.820 -0.046 0.000 1.902 102 A HA -0.266 4.055 4.320 0.001 0.000 0.217 102 A C 2.206 179.758 177.584 -0.053 0.000 1.181 102 A CA 2.133 54.152 52.037 -0.031 0.000 0.623 102 A CB -0.502 18.496 19.000 -0.003 0.000 0.818 102 A HN 0.557 nan 8.150 nan 0.000 0.443 103 E N -0.419 119.730 120.200 -0.084 0.000 2.152 103 E HA -0.083 4.267 4.350 0.001 0.000 0.192 103 E C 1.935 178.464 176.600 -0.118 0.000 0.983 103 E CA 1.725 58.080 56.400 -0.076 0.000 0.818 103 E CB -0.500 29.164 29.700 -0.060 0.000 0.758 103 E HN 0.514 nan 8.360 nan 0.000 0.467 104 T N 0.440 114.843 114.554 -0.251 0.000 2.708 104 T HA -0.143 4.207 4.350 0.001 0.000 0.266 104 T C 1.822 176.465 174.700 -0.095 0.000 1.037 104 T CA 1.693 63.643 62.100 -0.250 0.000 1.146 104 T CB -0.209 68.407 68.868 -0.421 0.000 0.865 104 T HN 0.205 nan 8.240 nan 0.000 0.435 105 M N 0.665 120.223 119.600 -0.071 0.000 2.117 105 M HA -0.078 4.403 4.480 0.001 0.000 0.262 105 M C 2.481 178.789 176.300 0.012 0.000 1.065 105 M CA 1.319 56.613 55.300 -0.011 0.000 1.114 105 M CB -0.279 32.321 32.600 -0.000 0.000 1.361 105 M HN 0.074 nan 8.290 nan 0.000 0.408 106 E N 0.396 120.601 120.200 0.008 0.000 2.106 106 E HA -0.110 4.240 4.350 0.001 0.000 0.192 106 E C 2.129 178.768 176.600 0.066 0.000 0.984 106 E CA 1.420 57.838 56.400 0.030 0.000 0.806 106 E CB -0.211 29.503 29.700 0.024 0.000 0.750 106 E HN 0.485 nan 8.360 nan 0.000 0.458 107 A N 1.364 124.234 122.820 0.082 0.000 1.902 107 A HA -0.098 4.223 4.320 0.001 0.000 0.217 107 A C 2.409 180.114 177.584 0.201 0.000 1.181 107 A CA 2.010 54.152 52.037 0.175 0.000 0.623 107 A CB -0.534 18.552 19.000 0.143 0.000 0.818 107 A HN 0.266 nan 8.150 nan 0.000 0.443 108 A N -0.161 122.728 122.820 0.115 0.000 1.933 108 A HA -0.156 4.165 4.320 0.001 0.000 0.218 108 A C 2.111 179.756 177.584 0.102 0.000 1.175 108 A CA 1.822 53.925 52.037 0.110 0.000 0.628 108 A CB -0.392 18.650 19.000 0.069 0.000 0.814 108 A HN 0.565 nan 8.150 nan 0.000 0.444 109 K N -0.629 119.815 120.400 0.073 0.000 2.025 109 K HA -0.151 4.170 4.320 0.001 0.000 0.207 109 K C 2.131 178.747 176.600 0.027 0.000 1.049 109 K CA 1.470 57.785 56.287 0.046 0.000 0.933 109 K CB -0.161 32.357 32.500 0.031 0.000 0.714 109 K HN 0.665 nan 8.250 nan 0.000 0.438 110 E N 0.492 120.704 120.200 0.020 0.000 2.118 110 E HA -0.200 4.151 4.350 0.001 0.000 0.195 110 E C 0.907 177.370 176.600 -0.228 0.000 0.992 110 E CA 1.340 57.682 56.400 -0.096 0.000 0.804 110 E CB 0.093 29.728 29.700 -0.110 0.000 0.741 110 E HN 0.420 nan 8.360 nan 0.000 0.458 111 H N -0.844 118.247 119.070 0.034 0.000 2.520 111 H HA 0.311 4.868 4.556 0.001 0.000 0.284 111 H C -0.297 175.051 175.328 0.033 0.000 1.037 111 H CA 0.487 56.556 56.048 0.035 0.000 1.168 111 H CB 0.714 30.506 29.762 0.050 0.000 1.497 111 H HN -0.034 nan 8.280 nan 0.000 0.547 112 S N 0.918 116.672 115.700 0.089 0.000 3.550 112 S HA -0.178 4.293 4.470 0.001 0.000 0.372 112 S C 0.098 174.749 174.600 0.085 0.000 0.966 112 S CA 0.095 58.336 58.200 0.068 0.000 1.229 112 S CB -1.664 61.562 63.200 0.043 0.000 0.917 112 S HN 0.378 nan 8.310 nan 0.000 0.496 113 L N 0.779 122.064 121.223 0.104 0.000 2.399 113 L HA 0.322 4.662 4.340 0.001 0.000 0.266 113 L C 1.008 177.928 176.870 0.082 0.000 1.114 113 L CA -0.462 54.438 54.840 0.100 0.000 0.804 113 L CB 0.695 42.825 42.059 0.119 0.000 1.146 113 L HN 0.117 nan 8.230 nan 0.000 0.451 114 T N 2.921 117.523 114.554 0.080 0.000 2.738 114 T HA 0.384 4.735 4.350 0.001 0.000 0.293 114 T C -0.095 174.647 174.700 0.070 0.000 0.913 114 T CA -0.306 61.839 62.100 0.075 0.000 1.103 114 T CB 0.217 69.132 68.868 0.077 0.000 0.880 114 T HN 0.434 nan 8.240 nan 0.000 0.526 115 V N 0.585 120.547 119.914 0.080 0.000 3.114 115 V HA 0.729 4.850 4.120 0.001 0.000 0.308 115 V C -1.417 174.761 176.094 0.139 0.000 1.168 115 V CA -1.259 61.094 62.300 0.089 0.000 1.015 115 V CB 2.714 34.581 31.823 0.074 0.000 1.050 115 V HN 0.486 nan 8.190 nan 0.000 0.433 116 D N 2.243 122.774 120.400 0.218 0.000 2.256 116 D HA 0.688 5.328 4.640 0.001 0.000 0.246 116 D C -0.727 175.706 176.300 0.220 0.000 1.042 116 D CA -0.020 54.120 54.000 0.233 0.000 0.841 116 D CB 2.339 43.334 40.800 0.325 0.000 1.223 116 D HN 0.618 nan 8.370 nan 0.000 0.470 117 L N 2.746 124.062 121.223 0.154 0.000 2.322 117 L HA 0.616 4.956 4.340 0.001 0.000 0.281 117 L C -0.096 176.848 176.870 0.123 0.000 1.014 117 L CA -0.740 54.182 54.840 0.137 0.000 0.815 117 L CB 1.018 43.134 42.059 0.096 0.000 1.247 117 L HN 0.205 nan 8.230 nan 0.000 0.421 118 L N 1.141 122.448 121.223 0.140 0.000 2.600 118 L HA 0.832 5.173 4.340 0.001 0.000 0.257 118 L C -1.381 175.554 176.870 0.109 0.000 1.048 118 L CA -0.852 54.053 54.840 0.108 0.000 0.869 118 L CB 2.416 44.535 42.059 0.099 0.000 1.482 118 L HN 0.689 nan 8.230 nan 0.000 0.408 119 E N -0.352 119.893 120.200 0.075 0.000 2.413 119 E HA 0.664 5.015 4.350 0.001 0.000 0.277 119 E C 0.140 176.767 176.600 0.044 0.000 0.958 119 E CA -0.531 55.913 56.400 0.074 0.000 0.779 119 E CB 1.927 31.668 29.700 0.069 0.000 1.278 119 E HN 1.142 nan 8.360 nan 0.000 0.456 120 G N 2.398 111.225 108.800 0.046 0.000 2.634 120 G HA2 -0.456 3.504 3.960 0.001 0.000 0.309 120 G HA3 -0.456 3.504 3.960 0.001 0.000 0.309 120 G C 0.612 175.496 174.900 -0.027 0.000 1.265 120 G CA 0.889 45.993 45.100 0.007 0.000 0.998 120 G HN 0.760 nan 8.290 nan 0.000 0.551 121 D N 1.027 121.406 120.400 -0.035 0.000 2.311 121 D HA -0.006 4.635 4.640 0.001 0.000 0.212 121 D C 2.457 178.728 176.300 -0.047 0.000 0.972 121 D CA 1.651 55.622 54.000 -0.048 0.000 0.887 121 D CB -0.227 40.545 40.800 -0.047 0.000 0.915 121 D HN 0.669 nan 8.370 nan 0.000 0.497 122 E N -0.474 119.705 120.200 -0.035 0.000 2.153 122 E HA -0.143 4.208 4.350 0.001 0.000 0.194 122 E C 2.200 178.765 176.600 -0.059 0.000 0.988 122 E CA 0.556 56.923 56.400 -0.054 0.000 0.811 122 E CB 0.065 29.745 29.700 -0.033 0.000 0.746 122 E HN 0.432 nan 8.360 nan 0.000 0.466 123 I N 1.495 122.072 120.570 0.013 0.000 2.163 123 I HA -0.273 3.897 4.170 0.001 0.000 0.240 123 I C 1.887 178.065 176.117 0.102 0.000 1.081 123 I CA 1.262 62.639 61.300 0.127 0.000 1.353 123 I CB -0.352 37.706 38.000 0.096 0.000 1.054 123 I HN 0.094 nan 8.210 nan 0.000 0.407 124 N N 0.646 119.349 118.700 0.006 0.000 2.166 124 N HA -0.180 4.560 4.740 0.001 0.000 0.186 124 N C 1.734 177.225 175.510 -0.032 0.000 1.019 124 N CA 0.966 54.012 53.050 -0.007 0.000 0.856 124 N CB -0.025 38.430 38.487 -0.053 0.000 0.993 124 N HN 0.351 nan 8.380 nan 0.000 0.426 125 K N 0.785 121.138 120.400 -0.077 0.000 2.103 125 K HA -0.054 4.266 4.320 0.001 0.000 0.204 125 K C 2.134 178.612 176.600 -0.203 0.000 1.052 125 K CA 0.573 56.789 56.287 -0.118 0.000 0.945 125 K CB -0.018 32.413 32.500 -0.115 0.000 0.722 125 K HN 0.111 nan 8.250 nan 0.000 0.443 126 R N -0.037 120.262 120.500 -0.334 0.000 2.092 126 R HA -0.086 4.255 4.340 0.001 0.000 0.231 126 R C 0.012 175.871 176.300 -0.735 0.000 1.119 126 R CA 0.935 56.624 56.100 -0.685 0.000 0.970 126 R CB 0.297 29.861 30.300 -1.226 0.000 0.864 126 R HN 0.143 nan 8.270 nan 0.000 0.440 127 W N 1.765 122.990 121.300 -0.126 0.000 2.453 127 W HA 0.360 5.020 4.660 0.001 0.000 0.298 127 W C -2.575 173.919 176.519 -0.042 0.000 0.983 127 W CA -2.822 54.461 57.345 -0.103 0.000 1.600 127 W CB 0.912 30.256 29.460 -0.193 0.000 1.430 127 W HN -0.064 nan 8.180 nan 0.000 0.422 128 P HA 0.090 nan 4.420 nan 0.000 0.262 128 P C 1.004 178.289 177.300 -0.026 0.000 1.182 128 P CA 1.792 64.896 63.100 0.007 0.000 0.761 128 P CB 0.791 32.465 31.700 -0.044 0.000 0.795 129 G N 2.539 111.309 108.800 -0.050 0.000 2.316 129 G HA2 -0.162 3.799 3.960 0.001 0.000 0.203 129 G HA3 -0.162 3.799 3.960 0.001 0.000 0.203 129 G C 0.008 175.014 174.900 0.176 0.000 0.999 129 G CA -0.489 44.523 45.100 -0.146 0.000 0.649 129 G HN 0.463 nan 8.290 nan 0.000 0.489 130 I N 2.661 123.352 120.570 0.201 0.000 2.359 130 I HA 0.508 4.679 4.170 0.001 0.000 0.294 130 I C 0.249 176.380 176.117 0.023 0.000 0.987 130 I CA -0.065 61.333 61.300 0.163 0.000 1.225 130 I CB 1.886 39.989 38.000 0.172 0.000 1.366 130 I HN 0.215 nan 8.210 nan 0.000 0.466 131 T N 3.703 118.230 114.554 -0.044 0.000 3.064 131 T HA 0.559 4.909 4.350 0.001 0.000 0.367 131 T C -0.443 174.123 174.700 -0.223 0.000 1.202 131 T CA -0.694 61.324 62.100 -0.136 0.000 1.133 131 T CB 0.433 69.207 68.868 -0.156 0.000 1.074 131 T HN 0.343 nan 8.240 nan 0.000 0.519 132 V N 0.418 120.158 119.914 -0.290 0.000 2.850 132 V HA 0.838 4.958 4.120 0.001 0.000 0.315 132 V C -2.794 173.022 176.094 -0.463 0.000 1.064 132 V CA -3.039 58.973 62.300 -0.480 0.000 0.979 132 V CB 1.005 32.397 31.823 -0.718 0.000 1.039 132 V HN 0.442 nan 8.190 nan 0.000 0.452 133 P HA 0.219 nan 4.420 nan 0.000 0.270 133 P C 0.582 177.773 177.300 -0.182 0.000 1.223 133 P CA -0.128 62.761 63.100 -0.352 0.000 0.785 133 P CB 0.473 31.982 31.700 -0.317 0.000 0.923 134 E N 0.839 120.993 120.200 -0.075 0.000 2.338 134 E HA -0.185 4.166 4.350 0.001 0.000 0.197 134 E C 0.933 177.569 176.600 0.058 0.000 1.007 134 E CA 1.096 57.486 56.400 -0.017 0.000 0.849 134 E CB -0.431 29.259 29.700 -0.017 0.000 0.774 134 E HN 0.592 nan 8.360 nan 0.000 0.506 135 N N -0.672 118.103 118.700 0.125 0.000 2.383 135 N HA -0.078 4.662 4.740 0.001 0.000 0.192 135 N C -0.235 175.446 175.510 0.284 0.000 1.141 135 N CA -0.027 53.129 53.050 0.176 0.000 0.851 135 N CB 0.099 38.682 38.487 0.159 0.000 0.976 135 N HN -0.077 nan 8.380 nan 0.000 0.465 136 Y N 1.480 121.781 120.300 0.002 0.000 2.320 136 Y HA 0.320 4.870 4.550 0.001 0.000 0.324 136 Y C 0.313 176.226 175.900 0.021 0.000 1.190 136 Y CA -1.528 56.579 58.100 0.011 0.000 1.215 136 Y CB 0.719 39.136 38.460 -0.071 0.000 1.221 136 Y HN 0.227 nan 8.280 nan 0.000 0.486 137 N N 0.770 119.567 118.700 0.163 0.000 2.577 137 N HA 0.858 5.599 4.740 0.001 0.000 0.285 137 N C -1.691 173.938 175.510 0.198 0.000 1.309 137 N CA -0.939 52.197 53.050 0.144 0.000 0.798 137 N CB 1.878 40.423 38.487 0.098 0.000 1.463 137 N HN 0.623 nan 8.380 nan 0.000 0.518 138 A N -0.627 122.311 122.820 0.196 0.000 2.609 138 A HA 0.734 5.054 4.320 0.001 0.000 0.291 138 A C -1.667 176.042 177.584 0.208 0.000 1.096 138 A CA -0.779 51.407 52.037 0.250 0.000 0.684 138 A CB 1.092 20.290 19.000 0.330 0.000 1.282 138 A HN 0.824 nan 8.150 nan 0.000 0.412 139 I N 0.438 121.129 120.570 0.201 0.000 2.499 139 I HA 0.731 4.902 4.170 0.001 0.000 0.288 139 I C -1.984 174.279 176.117 0.243 0.000 1.048 139 I CA -0.821 60.587 61.300 0.181 0.000 1.062 139 I CB 1.371 39.422 38.000 0.083 0.000 1.238 139 I HN 0.659 nan 8.210 nan 0.000 0.426 140 F N 7.199 127.225 119.950 0.126 0.000 2.482 140 F HA 0.495 5.023 4.527 0.001 0.000 0.331 140 F C -0.511 175.354 175.800 0.109 0.000 1.115 140 F CA -0.513 57.563 58.000 0.127 0.000 0.955 140 F CB 1.505 40.678 39.000 0.288 0.000 1.136 140 F HN 0.514 nan 8.300 nan 0.000 0.452 141 E N 8.430 128.228 120.200 -0.670 0.000 2.063 141 E HA 0.338 4.688 4.350 0.001 0.000 0.265 141 E C -2.025 174.074 176.600 -0.835 0.000 0.919 141 E CA -2.338 53.756 56.400 -0.510 0.000 0.756 141 E CB 1.213 30.747 29.700 -0.277 0.000 1.120 141 E HN 0.370 nan 8.360 nan 0.000 0.414 142 P HA -0.117 nan 4.420 nan 0.000 0.220 142 P C -0.015 177.255 177.300 -0.049 0.000 1.148 142 P CA 1.113 64.019 63.100 -0.325 0.000 0.803 142 P CB 0.205 31.939 31.700 0.057 0.000 0.782 143 N N -1.067 117.652 118.700 0.033 0.000 2.336 143 N HA 0.065 4.806 4.740 0.001 0.000 0.189 143 N C 0.481 176.168 175.510 0.296 0.000 1.113 143 N CA -0.180 53.002 53.050 0.220 0.000 0.858 143 N CB 0.133 38.780 38.487 0.266 0.000 0.970 143 N HN 0.026 nan 8.380 nan 0.000 0.471 144 S N -0.668 115.055 115.700 0.037 0.000 2.661 144 S HA 0.743 5.214 4.470 0.001 0.000 0.265 144 S C 0.735 175.391 174.600 0.092 0.000 1.225 144 S CA -0.300 57.834 58.200 -0.110 0.000 0.986 144 S CB 1.454 64.453 63.200 -0.335 0.000 1.008 144 S HN 0.411 nan 8.310 nan 0.000 0.565 145 G N -0.807 108.055 108.800 0.103 0.000 2.474 145 G HA2 0.446 4.407 3.960 0.001 0.000 0.234 145 G HA3 0.446 4.407 3.960 0.001 0.000 0.234 145 G C -1.935 172.954 174.900 -0.019 0.000 1.204 145 G CA -0.396 44.705 45.100 0.001 0.000 0.939 145 G HN 0.683 nan 8.290 nan 0.000 0.491 146 V N 0.820 120.609 119.914 -0.208 0.000 2.588 146 V HA 0.639 4.760 4.120 0.001 0.000 0.304 146 V C -0.401 175.430 176.094 -0.438 0.000 1.042 146 V CA -0.503 61.672 62.300 -0.209 0.000 0.877 146 V CB 1.481 33.246 31.823 -0.095 0.000 0.996 146 V HN 0.601 nan 8.190 nan 0.000 0.425 147 L N 4.042 125.006 121.223 -0.432 0.000 2.325 147 L HA 0.577 4.917 4.340 0.001 0.000 0.278 147 L C -0.977 175.409 176.870 -0.807 0.000 1.023 147 L CA -0.379 54.134 54.840 -0.546 0.000 0.811 147 L CB 1.551 43.306 42.059 -0.506 0.000 1.249 147 L HN 0.484 nan 8.230 nan 0.000 0.431 148 F N 1.041 120.791 119.950 -0.334 0.000 2.377 148 F HA 0.121 4.648 4.527 0.001 0.000 0.360 148 F C 1.566 177.136 175.800 -0.383 0.000 1.147 148 F CA -0.378 57.415 58.000 -0.344 0.000 1.170 148 F CB 0.830 39.654 39.000 -0.293 0.000 1.339 148 F HN 0.586 nan 8.300 nan 0.000 0.552 149 S N 0.699 116.113 115.700 -0.477 0.000 2.382 149 S HA -0.199 4.272 4.470 0.001 0.000 0.228 149 S C 1.603 175.998 174.600 -0.341 0.000 1.027 149 S CA 1.291 59.045 58.200 -0.743 0.000 0.991 149 S CB -0.313 62.003 63.200 -1.473 0.000 0.823 149 S HN 0.669 nan 8.310 nan 0.000 0.469 150 E N 1.654 121.725 120.200 -0.216 0.000 2.106 150 E HA -0.073 4.278 4.350 0.001 0.000 0.192 150 E C 1.882 178.384 176.600 -0.164 0.000 0.984 150 E CA 1.012 57.337 56.400 -0.125 0.000 0.806 150 E CB -0.247 29.415 29.700 -0.064 0.000 0.750 150 E HN 0.460 nan 8.360 nan 0.000 0.458 151 N N 0.500 119.098 118.700 -0.169 0.000 2.166 151 N HA -0.124 4.617 4.740 0.001 0.000 0.186 151 N C 1.734 177.112 175.510 -0.221 0.000 1.019 151 N CA 0.858 53.761 53.050 -0.245 0.000 0.856 151 N CB -0.551 37.852 38.487 -0.140 0.000 0.993 151 N HN 0.190 nan 8.380 nan 0.000 0.426 152 C N 0.628 119.846 119.300 -0.137 0.000 2.432 152 C HA -0.002 4.459 4.460 0.001 0.000 0.277 152 C C 2.696 177.639 174.990 -0.077 0.000 1.249 152 C CA 0.187 59.139 59.018 -0.110 0.000 1.725 152 C CB -1.049 26.730 27.740 0.064 0.000 2.028 152 C HN 0.410 nan 8.230 nan 0.000 0.477 153 I N 0.254 120.833 120.570 0.014 0.000 2.252 153 I HA -0.194 3.977 4.170 0.001 0.000 0.245 153 I C 2.848 178.949 176.117 -0.027 0.000 1.102 153 I CA 1.416 62.733 61.300 0.028 0.000 1.385 153 I CB -0.559 37.371 38.000 -0.117 0.000 1.064 153 I HN 0.324 nan 8.210 nan 0.000 0.414 154 R N 1.136 121.556 120.500 -0.133 0.000 2.081 154 R HA -0.172 4.168 4.340 0.001 0.000 0.235 154 R C 2.375 178.616 176.300 -0.098 0.000 1.131 154 R CA 1.566 57.571 56.100 -0.159 0.000 0.960 154 R CB -0.220 29.870 30.300 -0.349 0.000 0.856 154 R HN 0.352 nan 8.270 nan 0.000 0.436 155 A N 0.084 122.819 122.820 -0.142 0.000 1.877 155 A HA -0.180 4.141 4.320 0.001 0.000 0.216 155 A C 1.896 179.507 177.584 0.044 0.000 1.186 155 A CA 1.192 53.227 52.037 -0.003 0.000 0.620 155 A CB -0.820 18.129 19.000 -0.085 0.000 0.822 155 A HN 0.430 nan 8.150 nan 0.000 0.443 156 Y N -0.191 120.079 120.300 -0.050 0.000 2.224 156 Y HA -0.171 4.380 4.550 0.001 0.000 0.289 156 Y C 2.556 178.483 175.900 0.046 0.000 1.146 156 Y CA 1.399 59.457 58.100 -0.071 0.000 1.182 156 Y CB -0.592 37.815 38.460 -0.090 0.000 0.983 156 Y HN 0.377 nan 8.280 nan 0.000 0.524 157 R N 0.588 121.200 120.500 0.186 0.000 2.073 157 R HA -0.174 4.166 4.340 0.001 0.000 0.234 157 R C 1.984 178.361 176.300 0.128 0.000 1.134 157 R CA 1.915 58.087 56.100 0.120 0.000 0.952 157 R CB -0.191 30.147 30.300 0.063 0.000 0.850 157 R HN 0.383 nan 8.270 nan 0.000 0.433 158 E N 0.331 120.612 120.200 0.136 0.000 2.077 158 E HA -0.193 4.158 4.350 0.001 0.000 0.193 158 E C 2.081 178.779 176.600 0.164 0.000 0.989 158 E CA 1.403 57.892 56.400 0.148 0.000 0.800 158 E CB -0.058 29.755 29.700 0.189 0.000 0.746 158 E HN 0.367 nan 8.360 nan 0.000 0.452 159 L N 0.363 121.713 121.223 0.212 0.000 2.072 159 L HA -0.115 4.226 4.340 0.001 0.000 0.205 159 L C 2.551 179.565 176.870 0.239 0.000 1.079 159 L CA 0.867 55.863 54.840 0.259 0.000 0.752 159 L CB -0.386 41.907 42.059 0.389 0.000 0.906 159 L HN 0.133 nan 8.230 nan 0.000 0.436 160 A N -0.039 122.929 122.820 0.247 0.000 1.873 160 A HA -0.202 4.118 4.320 0.001 0.000 0.215 160 A C 2.185 179.822 177.584 0.089 0.000 1.186 160 A CA 1.536 53.661 52.037 0.147 0.000 0.616 160 A CB -0.415 18.660 19.000 0.125 0.000 0.823 160 A HN 0.422 nan 8.150 nan 0.000 0.442 161 E N -0.268 119.986 120.200 0.090 0.000 2.110 161 E HA -0.109 4.241 4.350 0.001 0.000 0.193 161 E C 2.248 178.888 176.600 0.068 0.000 0.988 161 E CA 0.840 57.280 56.400 0.067 0.000 0.804 161 E CB -0.279 29.459 29.700 0.063 0.000 0.745 161 E HN 0.615 nan 8.360 nan 0.000 0.458 162 A N 1.383 124.252 122.820 0.082 0.000 2.019 162 A HA -0.153 4.168 4.320 0.001 0.000 0.219 162 A C 1.903 179.521 177.584 0.057 0.000 1.164 162 A CA 1.048 53.128 52.037 0.071 0.000 0.644 162 A CB -0.260 18.792 19.000 0.086 0.000 0.805 162 A HN 0.072 nan 8.150 nan 0.000 0.449 163 R N -1.591 118.942 120.500 0.055 0.000 2.334 163 R HA 0.249 4.590 4.340 0.001 0.000 0.220 163 R C 1.141 177.459 176.300 0.030 0.000 0.917 163 R CA 0.530 56.649 56.100 0.033 0.000 1.073 163 R CB 0.084 30.391 30.300 0.012 0.000 1.056 163 R HN 0.648 nan 8.270 nan 0.000 0.506 164 G N 0.179 109.004 108.800 0.042 0.000 2.201 164 G HA2 -0.254 3.706 3.960 0.001 0.000 0.212 164 G HA3 -0.254 3.706 3.960 0.001 0.000 0.212 164 G C 0.268 175.207 174.900 0.064 0.000 0.994 164 G CA -0.202 44.928 45.100 0.050 0.000 0.644 164 G HN 0.457 nan 8.290 nan 0.000 0.508 165 A N 0.640 123.488 122.820 0.046 0.000 2.498 165 A HA 0.557 4.878 4.320 0.001 0.000 0.239 165 A C 0.462 178.062 177.584 0.026 0.000 1.068 165 A CA 0.490 52.546 52.037 0.030 0.000 0.766 165 A CB 0.383 19.385 19.000 0.002 0.000 1.003 165 A HN 0.194 nan 8.150 nan 0.000 0.497 166 K N 1.490 121.887 120.400 -0.006 0.000 2.206 166 K HA 0.530 4.851 4.320 0.001 0.000 0.264 166 K C -1.165 175.358 176.600 -0.129 0.000 0.967 166 K CA -0.487 55.783 56.287 -0.028 0.000 0.844 166 K CB 1.827 34.349 32.500 0.037 0.000 1.099 166 K HN 0.357 nan 8.250 nan 0.000 0.441 167 V N 3.946 123.807 119.914 -0.088 0.000 2.409 167 V HA 0.295 4.415 4.120 0.001 0.000 0.291 167 V C -0.713 175.312 176.094 -0.114 0.000 1.020 167 V CA -1.027 61.207 62.300 -0.110 0.000 0.848 167 V CB 1.609 33.396 31.823 -0.059 0.000 0.990 167 V HN 0.501 nan 8.190 nan 0.000 0.430 168 L N 6.505 127.628 121.223 -0.167 0.000 2.276 168 L HA 0.684 5.024 4.340 0.001 0.000 0.286 168 L C 0.503 177.288 176.870 -0.142 0.000 1.024 168 L CA 0.350 55.100 54.840 -0.149 0.000 0.826 168 L CB 1.424 43.346 42.059 -0.229 0.000 1.211 168 L HN 0.874 nan 8.230 nan 0.000 0.422 169 T N 0.167 114.651 114.554 -0.115 0.000 2.912 169 T HA 0.362 4.712 4.350 0.001 0.000 0.280 169 T C 0.316 174.921 174.700 -0.159 0.000 0.989 169 T CA -0.306 61.672 62.100 -0.202 0.000 0.995 169 T CB 0.511 69.222 68.868 -0.263 0.000 1.077 169 T HN 0.637 nan 8.240 nan 0.000 0.531 170 H N -1.163 117.816 119.070 -0.151 0.000 2.655 170 H HA -0.122 4.434 4.556 0.001 0.000 0.313 170 H C -0.498 174.699 175.328 -0.219 0.000 1.141 170 H CA 1.158 57.081 56.048 -0.209 0.000 1.138 170 H CB -2.356 27.335 29.762 -0.118 0.000 1.446 170 H HN 0.725 nan 8.280 nan 0.000 0.415 171 T N 1.002 115.442 114.554 -0.190 0.000 2.930 171 T HA 0.265 4.616 4.350 0.001 0.000 0.313 171 T C 0.504 175.060 174.700 -0.239 0.000 1.019 171 T CA -0.722 61.276 62.100 -0.169 0.000 1.004 171 T CB 1.738 70.533 68.868 -0.122 0.000 0.987 171 T HN 0.282 nan 8.240 nan 0.000 0.456 172 R N 3.582 123.933 120.500 -0.249 0.000 2.205 172 R HA 0.462 4.802 4.340 0.001 0.000 0.342 172 R C -0.487 175.690 176.300 -0.206 0.000 1.058 172 R CA -0.372 55.562 56.100 -0.277 0.000 0.904 172 R CB 0.310 30.433 30.300 -0.294 0.000 1.089 172 R HN 0.390 nan 8.270 nan 0.000 0.471 173 V N 5.448 125.237 119.914 -0.208 0.000 2.521 173 V HA 0.003 4.124 4.120 0.001 0.000 0.286 173 V C 0.848 176.777 176.094 -0.275 0.000 1.034 173 V CA 0.508 62.656 62.300 -0.252 0.000 1.045 173 V CB 1.330 32.981 31.823 -0.288 0.000 0.974 173 V HN 0.898 nan 8.190 nan 0.000 0.480 174 E N 2.121 122.153 120.200 -0.280 0.000 2.413 174 E HA 0.172 4.523 4.350 0.001 0.000 0.203 174 E C -0.121 176.330 176.600 -0.248 0.000 0.957 174 E CA 0.055 56.336 56.400 -0.198 0.000 0.950 174 E CB 0.703 30.332 29.700 -0.118 0.000 0.957 174 E HN 0.730 nan 8.360 nan 0.000 0.497 175 D N -1.115 119.017 120.400 -0.445 0.000 2.639 175 D HA 0.350 4.990 4.640 0.001 0.000 0.271 175 D C -1.735 174.188 176.300 -0.628 0.000 1.254 175 D CA -0.620 53.157 54.000 -0.371 0.000 0.810 175 D CB 1.396 42.125 40.800 -0.120 0.000 1.351 175 D HN -0.202 nan 8.370 nan 0.000 0.427 176 F N 0.447 120.396 119.950 -0.001 0.000 2.576 176 F HA 0.379 4.907 4.527 0.001 0.000 0.313 176 F C -0.310 175.469 175.800 -0.035 0.000 1.078 176 F CA -0.874 57.115 58.000 -0.018 0.000 0.921 176 F CB 2.036 41.021 39.000 -0.025 0.000 1.232 176 F HN -0.041 nan 8.300 nan 0.000 0.459 177 D N 2.888 123.366 120.400 0.130 0.000 2.469 177 D HA 0.386 5.027 4.640 0.001 0.000 0.251 177 D C -1.275 175.022 176.300 -0.005 0.000 1.173 177 D CA -0.222 53.804 54.000 0.044 0.000 0.882 177 D CB 0.816 41.633 40.800 0.028 0.000 1.129 177 D HN 0.227 nan 8.370 nan 0.000 0.549 178 I N 2.179 122.688 120.570 -0.102 0.000 2.377 178 I HA 0.420 4.590 4.170 0.001 0.000 0.293 178 I C 0.433 176.453 176.117 -0.161 0.000 0.987 178 I CA -0.643 60.522 61.300 -0.226 0.000 1.185 178 I CB 1.127 38.740 38.000 -0.645 0.000 1.341 178 I HN 0.208 nan 8.210 nan 0.000 0.455 179 S N 6.914 122.565 115.700 -0.082 0.000 2.638 179 S HA 0.516 4.986 4.470 0.001 0.000 0.302 179 S C -1.722 172.890 174.600 0.019 0.000 1.096 179 S CA -0.989 57.204 58.200 -0.011 0.000 0.953 179 S CB 2.243 65.447 63.200 0.006 0.000 1.107 179 S HN 0.466 nan 8.310 nan 0.000 0.503 180 P HA -0.096 nan 4.420 nan 0.000 0.221 180 P C 0.198 177.522 177.300 0.040 0.000 1.145 180 P CA 1.321 64.454 63.100 0.054 0.000 0.795 180 P CB -0.035 31.692 31.700 0.044 0.000 0.775 181 D N -1.437 118.982 120.400 0.032 0.000 2.540 181 D HA 0.090 4.731 4.640 0.001 0.000 0.229 181 D C -0.012 176.314 176.300 0.044 0.000 1.250 181 D CA -0.314 53.706 54.000 0.033 0.000 0.817 181 D CB 0.162 40.977 40.800 0.025 0.000 1.060 181 D HN 0.164 nan 8.370 nan 0.000 0.508 182 S N -0.826 114.898 115.700 0.040 0.000 2.578 182 S HA 0.581 5.052 4.470 0.001 0.000 0.272 182 S C -0.944 173.677 174.600 0.034 0.000 1.145 182 S CA -0.496 57.740 58.200 0.060 0.000 0.835 182 S CB 1.602 64.845 63.200 0.071 0.000 1.104 182 S HN 0.506 nan 8.310 nan 0.000 0.458 183 V N -1.115 118.832 119.914 0.054 0.000 2.914 183 V HA 0.940 5.060 4.120 0.001 0.000 0.314 183 V C -0.823 175.319 176.094 0.080 0.000 1.084 183 V CA -0.731 61.593 62.300 0.039 0.000 0.963 183 V CB 1.654 33.497 31.823 0.032 0.000 1.025 183 V HN 1.286 nan 8.190 nan 0.000 0.432 184 K N 3.305 123.755 120.400 0.084 0.000 2.525 184 K HA 0.740 5.060 4.320 0.001 0.000 0.254 184 K C -1.483 175.172 176.600 0.091 0.000 0.934 184 K CA -0.791 55.551 56.287 0.093 0.000 0.802 184 K CB 2.452 34.989 32.500 0.061 0.000 1.295 184 K HN 1.040 nan 8.250 nan 0.000 0.433 185 I N -0.628 119.995 120.570 0.088 0.000 2.785 185 I HA 0.566 4.737 4.170 0.001 0.000 0.302 185 I C -0.764 175.363 176.117 0.016 0.000 1.069 185 I CA -0.776 60.533 61.300 0.015 0.000 1.045 185 I CB 2.232 40.236 38.000 0.007 0.000 1.236 185 I HN 0.411 nan 8.210 nan 0.000 0.429 186 E N 3.136 123.302 120.200 -0.058 0.000 2.199 186 E HA 0.574 4.924 4.350 0.001 0.000 0.269 186 E C -0.878 175.696 176.600 -0.043 0.000 0.899 186 E CA -0.376 55.995 56.400 -0.048 0.000 0.772 186 E CB 2.547 32.205 29.700 -0.070 0.000 1.155 186 E HN 0.885 nan 8.360 nan 0.000 0.408 187 T N -2.516 112.032 114.554 -0.010 0.000 2.816 187 T HA 0.531 4.882 4.350 0.001 0.000 0.299 187 T C 0.951 175.646 174.700 -0.008 0.000 1.230 187 T CA -0.201 61.899 62.100 0.001 0.000 1.007 187 T CB 1.368 70.281 68.868 0.074 0.000 1.289 187 T HN 0.263 nan 8.240 nan 0.000 0.508 188 A N 1.359 124.172 122.820 -0.011 0.000 1.869 188 A HA -0.144 4.177 4.320 0.001 0.000 0.218 188 A C 1.723 179.303 177.584 -0.007 0.000 1.203 188 A CA 2.077 54.105 52.037 -0.014 0.000 0.638 188 A CB -1.449 17.542 19.000 -0.016 0.000 0.831 188 A HN 0.915 nan 8.150 nan 0.000 0.450 189 N N -0.433 118.278 118.700 0.018 0.000 2.362 189 N HA 0.376 5.117 4.740 0.001 0.000 0.204 189 N C 0.328 175.830 175.510 -0.015 0.000 1.166 189 N CA 0.225 53.287 53.050 0.019 0.000 0.831 189 N CB 0.223 38.742 38.487 0.053 0.000 1.008 189 N HN 0.677 nan 8.380 nan 0.000 0.472 190 G N 0.237 108.997 108.800 -0.067 0.000 2.326 190 G HA2 -0.032 3.928 3.960 0.001 0.000 0.413 190 G HA3 -0.032 3.928 3.960 0.001 0.000 0.413 190 G C -1.037 173.642 174.900 -0.369 0.000 1.444 190 G CA -0.876 44.095 45.100 -0.216 0.000 1.002 190 G HN 0.095 nan 8.290 nan 0.000 0.649 191 S N -0.758 114.683 115.700 -0.431 0.000 2.608 191 S HA 0.887 5.357 4.470 0.001 0.000 0.291 191 S C -0.927 173.301 174.600 -0.620 0.000 1.146 191 S CA -0.677 57.309 58.200 -0.357 0.000 1.043 191 S CB 1.721 64.830 63.200 -0.153 0.000 1.037 191 S HN 0.924 nan 8.310 nan 0.000 0.520 192 Y N 0.046 120.380 120.300 0.056 0.000 2.477 192 Y HA 0.623 5.173 4.550 0.001 0.000 0.347 192 Y C 0.536 176.501 175.900 0.107 0.000 0.981 192 Y CA -0.713 57.457 58.100 0.117 0.000 1.033 192 Y CB 2.449 40.973 38.460 0.106 0.000 1.245 192 Y HN 0.976 nan 8.280 nan 0.000 0.455 193 T N -0.473 114.258 114.554 0.295 0.000 2.916 193 T HA 1.007 5.357 4.350 0.001 0.000 0.292 193 T C -0.641 174.165 174.700 0.178 0.000 1.055 193 T CA -0.606 61.633 62.100 0.233 0.000 1.009 193 T CB 2.110 71.131 68.868 0.255 0.000 1.118 193 T HN 1.076 nan 8.240 nan 0.000 0.497 194 A N 0.868 123.762 122.820 0.122 0.000 2.564 194 A HA 0.656 4.977 4.320 0.001 0.000 0.291 194 A C -0.105 177.542 177.584 0.105 0.000 1.102 194 A CA -0.660 51.360 52.037 -0.028 0.000 0.660 194 A CB 0.664 19.659 19.000 -0.007 0.000 1.283 194 A HN 0.694 nan 8.150 nan 0.000 0.430 195 D N 0.311 120.763 120.400 0.086 0.000 2.213 195 D HA 0.107 4.747 4.640 0.001 0.000 0.205 195 D C 0.020 176.352 176.300 0.054 0.000 0.961 195 D CA 1.349 55.410 54.000 0.103 0.000 0.853 195 D CB 0.254 41.114 40.800 0.099 0.000 0.967 195 D HN 0.344 nan 8.370 nan 0.000 0.496 196 K N 0.191 120.609 120.400 0.031 0.000 2.477 196 K HA 0.485 4.806 4.320 0.001 0.000 0.255 196 K C -1.109 175.495 176.600 0.007 0.000 0.952 196 K CA -0.925 55.372 56.287 0.017 0.000 0.826 196 K CB 2.901 35.408 32.500 0.011 0.000 1.331 196 K HN -0.088 nan 8.250 nan 0.000 0.437 197 L N 2.160 123.383 121.223 0.001 0.000 2.385 197 L HA 0.576 4.916 4.340 0.001 0.000 0.273 197 L C -1.277 175.586 176.870 -0.012 0.000 0.990 197 L CA -0.475 54.365 54.840 -0.001 0.000 0.821 197 L CB 1.336 43.396 42.059 0.001 0.000 1.279 197 L HN 0.596 nan 8.230 nan 0.000 0.412 198 I N 5.376 125.937 120.570 -0.014 0.000 2.378 198 I HA 0.465 4.636 4.170 0.001 0.000 0.291 198 I C -0.891 175.223 176.117 -0.005 0.000 0.992 198 I CA -0.863 60.428 61.300 -0.016 0.000 1.154 198 I CB 1.969 39.952 38.000 -0.028 0.000 1.315 198 I HN 0.268 nan 8.210 nan 0.000 0.448 199 V N 5.109 125.018 119.914 -0.008 0.000 2.357 199 V HA 0.391 4.512 4.120 0.001 0.000 0.284 199 V C -0.055 176.066 176.094 0.044 0.000 1.018 199 V CA -0.384 61.920 62.300 0.007 0.000 0.841 199 V CB 1.332 33.106 31.823 -0.081 0.000 0.991 199 V HN 0.862 nan 8.190 nan 0.000 0.437 200 S N 3.714 119.460 115.700 0.076 0.000 2.486 200 S HA 0.417 4.888 4.470 0.001 0.000 0.144 200 S C -0.012 174.677 174.600 0.149 0.000 1.542 200 S CA -0.586 57.678 58.200 0.107 0.000 1.262 200 S CB 0.335 63.570 63.200 0.059 0.000 1.462 200 S HN 0.575 nan 8.310 nan 0.000 0.381 201 M N 2.057 121.771 119.600 0.191 0.000 2.505 201 M HA 0.287 4.767 4.480 0.001 0.000 0.230 201 M C 1.546 178.078 176.300 0.386 0.000 1.153 201 M CA 0.470 55.926 55.300 0.260 0.000 0.997 201 M CB -0.365 32.397 32.600 0.271 0.000 1.606 201 M HN 0.906 nan 8.290 nan 0.000 0.481 202 G N 1.546 110.541 108.800 0.326 0.000 2.611 202 G HA2 -0.409 3.551 3.960 0.001 0.000 0.301 202 G HA3 -0.409 3.551 3.960 0.001 0.000 0.301 202 G C 0.851 175.934 174.900 0.305 0.000 1.233 202 G CA 0.450 45.758 45.100 0.346 0.000 0.993 202 G HN 0.490 nan 8.290 nan 0.000 0.553 203 A N -1.283 121.688 122.820 0.252 0.000 2.024 203 A HA 0.014 4.334 4.320 0.001 0.000 0.220 203 A C 2.079 179.638 177.584 -0.043 0.000 1.164 203 A CA 2.143 54.172 52.037 -0.013 0.000 0.643 203 A CB -0.516 18.303 19.000 -0.302 0.000 0.806 203 A HN 0.717 nan 8.150 nan 0.000 0.451 204 W N 0.046 121.420 121.300 0.123 0.000 2.937 204 W HA -0.020 4.641 4.660 0.001 0.000 0.245 204 W C 1.417 177.996 176.519 0.100 0.000 1.306 204 W CA 0.571 57.982 57.345 0.109 0.000 1.470 204 W CB -0.647 28.885 29.460 0.120 0.000 1.132 204 W HN 0.581 nan 8.180 nan 0.000 0.675 205 N N 0.508 119.373 118.700 0.275 0.000 2.289 205 N HA -0.170 4.571 4.740 0.001 0.000 0.184 205 N C 1.962 177.544 175.510 0.120 0.000 1.016 205 N CA 1.759 54.917 53.050 0.180 0.000 0.872 205 N CB -0.167 38.401 38.487 0.135 0.000 0.973 205 N HN -0.065 nan 8.380 nan 0.000 0.433 206 S N 0.250 116.002 115.700 0.086 0.000 2.515 206 S HA -0.001 4.469 4.470 0.001 0.000 0.231 206 S C 1.379 176.007 174.600 0.047 0.000 0.987 206 S CA 0.715 58.938 58.200 0.037 0.000 0.936 206 S CB 0.102 63.293 63.200 -0.014 0.000 0.766 206 S HN 0.272 nan 8.310 nan 0.000 0.528 207 K N -0.569 119.887 120.400 0.093 0.000 2.435 207 K HA 0.347 4.668 4.320 0.001 0.000 0.199 207 K C 0.343 177.029 176.600 0.143 0.000 1.153 207 K CA -0.013 56.338 56.287 0.106 0.000 0.974 207 K CB 0.257 32.835 32.500 0.130 0.000 0.997 207 K HN 0.196 nan 8.250 nan 0.000 0.547 208 L N 0.625 121.958 121.223 0.184 0.000 2.766 208 L HA 0.216 4.556 4.340 0.001 0.000 0.242 208 L C 1.393 178.387 176.870 0.207 0.000 1.136 208 L CA 0.623 55.593 54.840 0.217 0.000 0.933 208 L CB 0.019 42.246 42.059 0.279 0.000 1.241 208 L HN 0.039 nan 8.230 nan 0.000 0.522 209 L N -0.312 120.991 121.223 0.133 0.000 2.362 209 L HA -0.130 4.211 4.340 0.001 0.000 0.219 209 L C 2.417 179.336 176.870 0.082 0.000 1.134 209 L CA 1.127 56.011 54.840 0.074 0.000 0.807 209 L CB -0.377 41.703 42.059 0.034 0.000 0.927 209 L HN 0.423 nan 8.230 nan 0.000 0.447 210 S N -0.940 114.819 115.700 0.098 0.000 2.442 210 S HA -0.135 4.336 4.470 0.001 0.000 0.236 210 S C 1.791 176.465 174.600 0.123 0.000 1.007 210 S CA 0.601 58.857 58.200 0.093 0.000 0.965 210 S CB -0.205 63.043 63.200 0.080 0.000 0.773 210 S HN 0.290 nan 8.310 nan 0.000 0.504 211 K N 0.985 121.489 120.400 0.174 0.000 2.504 211 K HA 0.248 4.568 4.320 0.001 0.000 0.195 211 K C 0.971 177.704 176.600 0.221 0.000 1.036 211 K CA 0.400 56.828 56.287 0.236 0.000 0.984 211 K CB -0.325 32.403 32.500 0.379 0.000 0.788 211 K HN 0.480 nan 8.250 nan 0.000 0.488 212 L N 0.568 121.872 121.223 0.135 0.000 2.965 212 L HA 0.175 4.515 4.340 0.001 0.000 0.254 212 L C 0.337 177.359 176.870 0.254 0.000 1.220 212 L CA -0.150 54.763 54.840 0.122 0.000 1.023 212 L CB -0.340 41.731 42.059 0.019 0.000 1.355 212 L HN 0.302 nan 8.230 nan 0.000 0.545 213 N N 0.818 119.621 118.700 0.171 0.000 2.741 213 N HA -0.190 4.551 4.740 0.001 0.000 0.250 213 N C -0.497 175.078 175.510 0.108 0.000 1.115 213 N CA 0.149 53.288 53.050 0.149 0.000 0.724 213 N CB -0.507 38.091 38.487 0.185 0.000 1.090 213 N HN 0.298 nan 8.380 nan 0.000 0.558 214 L N 0.517 121.782 121.223 0.070 0.000 2.334 214 L HA 0.431 4.772 4.340 0.001 0.000 0.276 214 L C -0.212 176.663 176.870 0.008 0.000 1.014 214 L CA -0.716 54.123 54.840 -0.003 0.000 0.815 214 L CB 1.665 43.683 42.059 -0.069 0.000 1.268 214 L HN 0.001 nan 8.230 nan 0.000 0.428 215 D N 4.060 124.457 120.400 -0.005 0.000 2.420 215 D HA 0.492 5.133 4.640 0.001 0.000 0.255 215 D C -1.034 175.262 176.300 -0.007 0.000 1.185 215 D CA -0.123 53.879 54.000 0.003 0.000 0.904 215 D CB 0.808 41.612 40.800 0.008 0.000 1.102 215 D HN 0.275 nan 8.370 nan 0.000 0.534 216 I N 3.913 124.480 120.570 -0.006 0.000 2.478 216 I HA 0.300 4.470 4.170 0.001 0.000 0.287 216 I C -2.215 173.903 176.117 0.000 0.000 1.042 216 I CA -2.218 59.077 61.300 -0.008 0.000 1.067 216 I CB 2.375 40.364 38.000 -0.018 0.000 1.233 216 I HN 0.076 nan 8.210 nan 0.000 0.431 217 P HA 0.265 nan 4.420 nan 0.000 0.266 217 P C -1.148 176.158 177.300 0.011 0.000 1.215 217 P CA 0.266 63.369 63.100 0.006 0.000 0.763 217 P CB 0.336 32.041 31.700 0.008 0.000 0.806 218 L N 3.190 124.418 121.223 0.008 0.000 2.470 218 L HA 0.431 4.772 4.340 0.001 0.000 0.268 218 L C -0.390 176.479 176.870 -0.001 0.000 0.964 218 L CA -0.749 54.100 54.840 0.016 0.000 0.839 218 L CB 2.517 44.586 42.059 0.016 0.000 1.276 218 L HN 0.187 nan 8.230 nan 0.000 0.403 219 Q N 4.965 124.776 119.800 0.018 0.000 2.327 219 Q HA 0.530 4.870 4.340 0.001 0.000 0.270 219 Q C -2.714 173.253 176.000 -0.056 0.000 1.022 219 Q CA -1.736 54.030 55.803 -0.062 0.000 0.773 219 Q CB 2.511 31.201 28.738 -0.081 0.000 1.251 219 Q HN 0.143 nan 8.270 nan 0.000 0.457 220 P HA 0.221 nan 4.420 nan 0.000 0.279 220 P C -1.426 175.706 177.300 -0.279 0.000 1.239 220 P CA -0.013 63.019 63.100 -0.114 0.000 0.789 220 P CB 0.492 32.084 31.700 -0.180 0.000 0.933 221 Y N 0.490 120.711 120.300 -0.132 0.000 2.425 221 Y HA 0.421 4.972 4.550 0.001 0.000 0.344 221 Y C 0.827 176.556 175.900 -0.287 0.000 0.969 221 Y CA -0.888 57.074 58.100 -0.231 0.000 1.052 221 Y CB 2.166 40.467 38.460 -0.266 0.000 1.215 221 Y HN 0.172 nan 8.280 nan 0.000 0.451 222 R N 3.277 123.671 120.500 -0.177 0.000 2.267 222 R HA 0.277 4.618 4.340 0.001 0.000 0.319 222 R C -1.212 174.904 176.300 -0.306 0.000 1.067 222 R CA -0.271 55.700 56.100 -0.215 0.000 0.936 222 R CB 0.444 30.609 30.300 -0.225 0.000 1.006 222 R HN 0.601 nan 8.270 nan 0.000 0.452 223 Q N 4.408 124.027 119.800 -0.301 0.000 2.309 223 Q HA 0.242 4.583 4.340 0.001 0.000 0.270 223 Q C -0.530 175.395 176.000 -0.125 0.000 1.023 223 Q CA -0.687 54.906 55.803 -0.350 0.000 0.758 223 Q CB 2.046 30.340 28.738 -0.741 0.000 1.247 223 Q HN 0.595 nan 8.270 nan 0.000 0.455 224 V N -0.154 119.744 119.914 -0.027 0.000 2.966 224 V HA 0.926 5.047 4.120 0.001 0.000 0.317 224 V C 0.114 176.332 176.094 0.207 0.000 1.070 224 V CA -0.787 61.599 62.300 0.144 0.000 1.008 224 V CB 1.781 33.715 31.823 0.185 0.000 1.070 224 V HN 0.472 nan 8.190 nan 0.000 0.457 225 V N -0.580 119.490 119.914 0.260 0.000 3.007 225 V HA 1.054 5.175 4.120 0.001 0.000 0.311 225 V C 0.061 176.186 176.094 0.052 0.000 1.120 225 V CA 0.045 62.423 62.300 0.131 0.000 0.980 225 V CB 1.250 33.079 31.823 0.011 0.000 1.033 225 V HN 1.538 nan 8.190 nan 0.000 0.429 226 G N 1.316 110.085 108.800 -0.052 0.000 2.571 226 G HA2 0.752 4.713 3.960 0.001 0.000 0.304 226 G HA3 0.752 4.713 3.960 0.001 0.000 0.304 226 G C -1.751 172.898 174.900 -0.420 0.000 1.314 226 G CA -0.721 44.160 45.100 -0.365 0.000 0.975 226 G HN 0.627 nan 8.290 nan 0.000 0.485 227 F N 0.472 120.059 119.950 -0.604 0.000 2.444 227 F HA 0.624 5.151 4.527 0.001 0.000 0.342 227 F C -0.483 174.961 175.800 -0.592 0.000 1.121 227 F CA -0.570 57.220 58.000 -0.351 0.000 0.997 227 F CB 2.049 40.912 39.000 -0.228 0.000 1.130 227 F HN 0.211 nan 8.300 nan 0.000 0.454 228 F N 0.936 120.934 119.950 0.079 0.000 2.520 228 F HA 0.354 4.881 4.527 0.001 0.000 0.322 228 F C 0.130 175.929 175.800 -0.001 0.000 1.103 228 F CA -1.226 56.783 58.000 0.016 0.000 0.926 228 F CB 1.558 40.539 39.000 -0.031 0.000 1.154 228 F HN 0.313 nan 8.300 nan 0.000 0.453 229 E N 1.617 121.913 120.200 0.159 0.000 2.415 229 E HA 0.337 4.688 4.350 0.001 0.000 0.263 229 E C -1.002 175.638 176.600 0.065 0.000 0.995 229 E CA 0.409 56.863 56.400 0.090 0.000 0.915 229 E CB 0.506 30.245 29.700 0.065 0.000 0.951 229 E HN 0.575 nan 8.360 nan 0.000 0.449 230 S N 2.936 118.659 115.700 0.039 0.000 2.661 230 S HA 0.222 4.693 4.470 0.001 0.000 0.285 230 S C -1.278 173.378 174.600 0.093 0.000 1.138 230 S CA -0.974 57.225 58.200 -0.001 0.000 0.855 230 S CB 1.181 64.313 63.200 -0.113 0.000 1.136 230 S HN 0.621 nan 8.310 nan 0.000 0.484 231 D N 1.564 122.080 120.400 0.193 0.000 2.348 231 D HA 0.089 4.729 4.640 0.001 0.000 0.259 231 D C 0.892 177.291 176.300 0.165 0.000 1.296 231 D CA 0.075 54.178 54.000 0.172 0.000 0.931 231 D CB 0.440 41.346 40.800 0.176 0.000 1.067 231 D HN 0.354 nan 8.370 nan 0.000 0.503 232 E N 1.730 121.987 120.200 0.095 0.000 2.265 232 E HA -0.154 4.197 4.350 0.001 0.000 0.196 232 E C 1.725 178.347 176.600 0.037 0.000 0.996 232 E CA 0.708 57.151 56.400 0.073 0.000 0.832 232 E CB -0.096 29.641 29.700 0.061 0.000 0.756 232 E HN 0.601 nan 8.360 nan 0.000 0.491 233 S N 0.037 115.746 115.700 0.015 0.000 2.515 233 S HA -0.024 4.446 4.470 0.001 0.000 0.231 233 S C 1.619 176.186 174.600 -0.056 0.000 0.987 233 S CA 0.690 58.885 58.200 -0.008 0.000 0.936 233 S CB 0.116 63.310 63.200 -0.009 0.000 0.766 233 S HN 0.154 nan 8.310 nan 0.000 0.528 234 K N -0.899 119.414 120.400 -0.145 0.000 2.403 234 K HA 0.255 4.575 4.320 0.001 0.000 0.199 234 K C 0.561 176.873 176.600 -0.480 0.000 1.199 234 K CA 0.328 56.401 56.287 -0.356 0.000 0.924 234 K CB 0.166 32.249 32.500 -0.694 0.000 1.137 234 K HN 0.413 nan 8.250 nan 0.000 0.510 235 Y N 0.875 121.057 120.300 -0.198 0.000 2.458 235 Y HA 0.237 4.788 4.550 0.001 0.000 0.256 235 Y C 0.843 176.656 175.900 -0.144 0.000 1.159 235 Y CA -0.454 57.369 58.100 -0.461 0.000 1.261 235 Y CB 0.930 39.050 38.460 -0.568 0.000 1.119 235 Y HN -0.134 nan 8.280 nan 0.000 0.524 236 S N 0.829 116.580 115.700 0.084 0.000 2.580 236 S HA -0.021 4.450 4.470 0.001 0.000 0.274 236 S C 1.362 176.032 174.600 0.117 0.000 1.329 236 S CA -0.332 57.916 58.200 0.081 0.000 1.036 236 S CB 0.605 63.852 63.200 0.078 0.000 0.919 236 S HN 0.544 nan 8.310 nan 0.000 0.515 237 N N 2.890 121.608 118.700 0.030 0.000 2.205 237 N HA -0.139 4.601 4.740 0.001 0.000 0.186 237 N C 0.849 176.450 175.510 0.152 0.000 1.015 237 N CA 1.969 55.066 53.050 0.078 0.000 0.862 237 N CB -0.182 38.347 38.487 0.069 0.000 0.986 237 N HN 0.627 nan 8.380 nan 0.000 0.429 238 D N -0.289 120.192 120.400 0.136 0.000 2.218 238 D HA -0.113 4.528 4.640 0.001 0.000 0.204 238 D C 0.952 177.321 176.300 0.115 0.000 0.976 238 D CA 0.636 54.711 54.000 0.125 0.000 0.853 238 D CB -0.049 40.814 40.800 0.105 0.000 0.939 238 D HN 0.382 nan 8.370 nan 0.000 0.481 239 I N 0.728 121.372 120.570 0.123 0.000 3.884 239 I HA -0.002 4.168 4.170 0.001 0.000 0.330 239 I C -0.624 175.591 176.117 0.163 0.000 1.451 239 I CA 0.052 61.422 61.300 0.117 0.000 1.165 239 I CB -0.225 37.828 38.000 0.088 0.000 1.097 239 I HN -0.235 nan 8.210 nan 0.000 0.404 240 D N -0.065 120.447 120.400 0.187 0.000 2.981 240 D HA -0.301 4.339 4.640 0.001 0.000 0.223 240 D C 0.133 176.597 176.300 0.274 0.000 1.151 240 D CA 0.685 54.819 54.000 0.223 0.000 0.827 240 D CB -1.918 39.002 40.800 0.200 0.000 1.101 240 D HN 0.329 nan 8.370 nan 0.000 0.426 241 F N 1.457 121.493 119.950 0.144 0.000 2.538 241 F HA 0.301 4.829 4.527 0.001 0.000 0.371 241 F C -1.659 174.182 175.800 0.068 0.000 1.087 241 F CA -1.110 56.954 58.000 0.106 0.000 1.250 241 F CB 0.808 39.859 39.000 0.086 0.000 1.110 241 F HN -0.160 nan 8.300 nan 0.000 0.570 242 P HA 0.273 nan 4.420 nan 0.000 0.281 242 P C -0.530 176.743 177.300 -0.045 0.000 1.264 242 P CA -0.410 62.564 63.100 -0.211 0.000 0.824 242 P CB 1.126 32.628 31.700 -0.330 0.000 1.092 243 G N 0.308 109.104 108.800 -0.006 0.000 2.606 243 G HA2 0.516 4.477 3.960 0.001 0.000 0.252 243 G HA3 0.516 4.477 3.960 0.001 0.000 0.252 243 G C -0.903 173.954 174.900 -0.072 0.000 1.206 243 G CA -0.370 44.648 45.100 -0.137 0.000 0.861 243 G HN 0.561 nan 8.290 nan 0.000 0.561 244 F N -1.753 118.005 119.950 -0.320 0.000 2.678 244 F HA 0.733 5.261 4.527 0.001 0.000 0.308 244 F C -0.824 174.813 175.800 -0.273 0.000 1.118 244 F CA -1.747 56.083 58.000 -0.283 0.000 0.959 244 F CB 2.136 40.968 39.000 -0.280 0.000 1.305 244 F HN 0.568 nan 8.300 nan 0.000 0.443 245 M N 4.481 124.029 119.600 -0.087 0.000 2.183 245 M HA 0.695 5.176 4.480 0.001 0.000 0.277 245 M C -2.055 174.198 176.300 -0.079 0.000 0.995 245 M CA -0.628 54.587 55.300 -0.141 0.000 0.969 245 M CB 1.844 34.346 32.600 -0.163 0.000 1.659 245 M HN 0.980 nan 8.290 nan 0.000 0.462 246 V N 1.078 120.889 119.914 -0.171 0.000 3.040 246 V HA 0.743 4.864 4.120 0.001 0.000 0.312 246 V C -1.357 174.681 176.094 -0.094 0.000 1.115 246 V CA -0.640 61.515 62.300 -0.242 0.000 0.998 246 V CB 2.091 33.443 31.823 -0.786 0.000 1.042 246 V HN 0.942 nan 8.190 nan 0.000 0.433 247 E N 1.596 121.805 120.200 0.015 0.000 2.176 247 E HA 0.704 5.054 4.350 0.001 0.000 0.267 247 E C -0.818 175.860 176.600 0.131 0.000 0.893 247 E CA -0.714 55.726 56.400 0.067 0.000 0.761 247 E CB 2.059 31.798 29.700 0.066 0.000 1.133 247 E HN 1.089 nan 8.360 nan 0.000 0.409 248 V N 1.348 121.386 119.914 0.207 0.000 3.158 248 V HA 0.549 4.669 4.120 0.001 0.000 0.315 248 V C -2.198 174.034 176.094 0.230 0.000 1.148 248 V CA -1.914 60.546 62.300 0.266 0.000 1.042 248 V CB 1.131 33.170 31.823 0.359 0.000 1.101 248 V HN 0.581 nan 8.190 nan 0.000 0.448 249 P HA -0.102 nan 4.420 nan 0.000 0.217 249 P C 0.794 178.200 177.300 0.177 0.000 1.151 249 P CA 1.623 64.828 63.100 0.175 0.000 0.849 249 P CB 0.012 31.814 31.700 0.169 0.000 0.787 250 N N -0.889 117.949 118.700 0.230 0.000 2.276 250 N HA 0.227 4.968 4.740 0.001 0.000 0.212 250 N C 0.927 176.626 175.510 0.314 0.000 1.127 250 N CA 0.770 53.962 53.050 0.237 0.000 0.834 250 N CB 0.707 39.323 38.487 0.215 0.000 1.014 250 N HN 0.163 nan 8.380 nan 0.000 0.491 251 G N 0.044 109.016 108.800 0.287 0.000 2.346 251 G HA2 0.036 3.997 3.960 0.001 0.000 0.294 251 G HA3 0.036 3.997 3.960 0.001 0.000 0.294 251 G C -1.576 173.453 174.900 0.214 0.000 1.294 251 G CA -0.944 44.307 45.100 0.252 0.000 0.962 251 G HN 0.039 nan 8.290 nan 0.000 0.508 252 I N 0.564 121.184 120.570 0.083 0.000 2.377 252 I HA 0.583 4.754 4.170 0.001 0.000 0.293 252 I C -0.633 175.464 176.117 -0.034 0.000 0.987 252 I CA -0.699 60.601 61.300 0.000 0.000 1.185 252 I CB 1.554 39.459 38.000 -0.160 0.000 1.341 252 I HN 0.488 nan 8.210 nan 0.000 0.455 253 Y N 5.053 125.285 120.300 -0.113 0.000 2.562 253 Y HA 0.591 5.142 4.550 0.001 0.000 0.343 253 Y C -0.598 175.115 175.900 -0.313 0.000 1.025 253 Y CA -0.678 57.241 58.100 -0.302 0.000 1.082 253 Y CB 2.099 40.053 38.460 -0.842 0.000 1.264 253 Y HN 0.453 nan 8.280 nan 0.000 0.478 254 Y N -1.197 118.923 120.300 -0.300 0.000 2.588 254 Y HA 0.983 5.534 4.550 0.001 0.000 0.343 254 Y C -0.516 174.828 175.900 -0.925 0.000 1.065 254 Y CA -1.564 56.153 58.100 -0.639 0.000 1.038 254 Y CB 1.680 39.809 38.460 -0.551 0.000 1.297 254 Y HN 0.730 nan 8.280 nan 0.000 0.467 255 G N 0.526 108.353 108.800 -1.621 0.000 2.550 255 G HA2 0.633 4.593 3.960 0.001 0.000 0.293 255 G HA3 0.633 4.593 3.960 0.001 0.000 0.293 255 G C -2.482 171.697 174.900 -1.202 0.000 1.402 255 G CA -1.137 43.169 45.100 -1.323 0.000 0.784 255 G HN 0.572 nan 8.290 nan 0.000 0.482 256 F N 0.628 120.436 119.950 -0.236 0.000 2.588 256 F HA 0.597 5.125 4.527 0.001 0.000 0.310 256 F C -2.014 173.828 175.800 0.070 0.000 1.082 256 F CA -1.803 56.177 58.000 -0.033 0.000 0.929 256 F CB 3.029 42.025 39.000 -0.006 0.000 1.254 256 F HN 0.248 nan 8.300 nan 0.000 0.455 257 P HA 0.021 nan 4.420 nan 0.000 0.272 257 P C -0.458 176.677 177.300 -0.275 0.000 1.240 257 P CA -0.250 62.904 63.100 0.089 0.000 0.791 257 P CB 1.280 33.016 31.700 0.061 0.000 0.978 258 S N 0.825 116.448 115.700 -0.128 0.000 2.510 258 S HA 0.295 4.766 4.470 0.001 0.000 0.279 258 S C -0.824 173.669 174.600 -0.178 0.000 1.284 258 S CA -0.423 57.734 58.200 -0.072 0.000 1.059 258 S CB -1.088 62.138 63.200 0.043 0.000 0.901 258 S HN 0.205 nan 8.310 nan 0.000 0.491 259 F N 3.010 123.076 119.950 0.193 0.000 2.388 259 F HA 0.493 5.020 4.527 0.001 0.000 0.358 259 F C 1.432 177.296 175.800 0.107 0.000 1.122 259 F CA -0.208 57.891 58.000 0.164 0.000 1.056 259 F CB 1.423 40.546 39.000 0.205 0.000 1.155 259 F HN 0.857 nan 8.300 nan 0.000 0.461 260 G N 2.111 111.059 108.800 0.246 0.000 2.283 260 G HA2 -0.038 3.923 3.960 0.001 0.000 0.280 260 G HA3 -0.038 3.923 3.960 0.001 0.000 0.280 260 G C 1.040 176.005 174.900 0.108 0.000 1.029 260 G CA 0.530 45.717 45.100 0.144 0.000 0.840 260 G HN 1.769 nan 8.290 nan 0.000 0.505 261 G N -2.336 106.530 108.800 0.110 0.000 2.143 261 G HA2 -0.155 3.806 3.960 0.001 0.000 0.248 261 G HA3 -0.155 3.806 3.960 0.001 0.000 0.248 261 G C 1.966 176.916 174.900 0.083 0.000 0.991 261 G CA 1.573 46.722 45.100 0.083 0.000 0.689 261 G HN 2.269 nan 8.290 nan 0.000 0.522 262 C N -0.551 118.823 119.300 0.125 0.000 2.472 262 C HA 0.558 5.019 4.460 0.001 0.000 0.278 262 C C 1.779 176.880 174.990 0.184 0.000 1.447 262 C CA 0.232 59.320 59.018 0.117 0.000 1.773 262 C CB -1.181 26.663 27.740 0.174 0.000 1.793 262 C HN 2.468 nan 8.230 nan 0.000 0.544 263 G N 0.279 109.186 108.800 0.177 0.000 2.675 263 G HA2 0.023 3.984 3.960 0.001 0.000 0.686 263 G HA3 0.023 3.984 3.960 0.001 0.000 0.686 263 G C -0.811 174.201 174.900 0.186 0.000 1.215 263 G CA -0.230 44.972 45.100 0.170 0.000 0.777 263 G HN 1.116 nan 8.290 nan 0.000 0.638 264 L N 0.654 121.938 121.223 0.101 0.000 2.490 264 L HA 0.582 4.922 4.340 0.001 0.000 0.274 264 L C 0.786 177.714 176.870 0.097 0.000 1.201 264 L CA -0.108 54.779 54.840 0.079 0.000 0.869 264 L CB 0.421 42.448 42.059 -0.052 0.000 1.123 264 L HN 0.730 nan 8.230 nan 0.000 0.484 265 K N 5.108 125.509 120.400 0.002 0.000 2.206 265 K HA 0.564 4.884 4.320 0.001 0.000 0.264 265 K C -1.595 174.995 176.600 -0.016 0.000 0.967 265 K CA -0.770 55.354 56.287 -0.271 0.000 0.844 265 K CB 1.498 33.553 32.500 -0.742 0.000 1.099 265 K HN 0.587 nan 8.250 nan 0.000 0.441 266 L N 2.322 123.532 121.223 -0.020 0.000 2.409 266 L HA 0.731 5.072 4.340 0.001 0.000 0.262 266 L C -0.956 175.784 176.870 -0.217 0.000 0.992 266 L CA -0.132 54.656 54.840 -0.088 0.000 0.817 266 L CB 2.351 44.447 42.059 0.062 0.000 1.350 266 L HN 0.777 nan 8.230 nan 0.000 0.411 267 G N 1.304 109.684 108.800 -0.700 0.000 2.612 267 G HA2 0.429 4.390 3.960 0.001 0.000 0.298 267 G HA3 0.429 4.390 3.960 0.001 0.000 0.298 267 G C -2.397 172.102 174.900 -0.667 0.000 1.336 267 G CA -0.384 44.251 45.100 -0.775 0.000 0.953 267 G HN 0.428 nan 8.290 nan 0.000 0.482 268 Y N 1.110 121.184 120.300 -0.378 0.000 2.342 268 Y HA 0.420 4.970 4.550 0.001 0.000 0.338 268 Y C 0.919 176.747 175.900 -0.119 0.000 0.965 268 Y CA -1.270 56.540 58.100 -0.485 0.000 1.159 268 Y CB 1.395 39.644 38.460 -0.353 0.000 1.157 268 Y HN 0.751 nan 8.280 nan 0.000 0.486 269 H N 2.306 121.359 119.070 -0.029 0.000 2.415 269 H HA 0.006 4.563 4.556 0.001 0.000 0.297 269 H C 1.579 176.813 175.328 -0.156 0.000 1.048 269 H CA 2.150 58.251 56.048 0.089 0.000 1.365 269 H CB 0.469 30.299 29.762 0.113 0.000 1.421 269 H HN 0.631 nan 8.280 nan 0.000 0.533 270 T N -2.292 112.045 114.554 -0.361 0.000 3.107 270 T HA 0.068 4.418 4.350 0.001 0.000 0.249 270 T C 0.129 174.522 174.700 -0.511 0.000 1.096 270 T CA -0.234 61.609 62.100 -0.429 0.000 1.012 270 T CB -0.319 68.401 68.868 -0.247 0.000 0.977 270 T HN 0.151 nan 8.240 nan 0.000 0.527 271 F N 0.938 120.337 119.950 -0.919 0.000 2.551 271 F HA 0.728 5.256 4.527 0.001 0.000 0.316 271 F C -0.156 175.326 175.800 -0.530 0.000 1.089 271 F CA -0.606 56.959 58.000 -0.725 0.000 0.915 271 F CB 1.764 40.235 39.000 -0.882 0.000 1.186 271 F HN 0.218 nan 8.300 nan 0.000 0.456 272 G N 3.683 111.547 108.800 -1.561 0.000 2.601 272 G HA2 0.446 4.407 3.960 0.001 0.000 0.291 272 G HA3 0.446 4.407 3.960 0.001 0.000 0.291 272 G C -2.225 172.144 174.900 -0.885 0.000 1.456 272 G CA -0.969 43.477 45.100 -1.090 0.000 0.804 272 G HN 0.583 nan 8.290 nan 0.000 0.499 273 Q N 0.755 120.189 119.800 -0.610 0.000 2.261 273 Q HA 0.397 4.737 4.340 0.001 0.000 0.252 273 Q C 0.068 175.865 176.000 -0.337 0.000 0.915 273 Q CA -0.068 55.487 55.803 -0.413 0.000 0.915 273 Q CB 1.347 29.830 28.738 -0.425 0.000 1.204 273 Q HN 0.404 nan 8.270 nan 0.000 0.421 274 K N 2.658 122.833 120.400 -0.376 0.000 2.379 274 K HA 0.310 4.631 4.320 0.001 0.000 0.284 274 K C -0.270 176.133 176.600 -0.329 0.000 1.044 274 K CA -0.017 55.935 56.287 -0.557 0.000 0.974 274 K CB 0.067 32.292 32.500 -0.458 0.000 0.962 274 K HN 0.530 nan 8.250 nan 0.000 0.474 275 I N -1.933 118.444 120.570 -0.323 0.000 3.354 275 I HA 0.412 4.582 4.170 0.001 0.000 0.316 275 I C -1.073 174.926 176.117 -0.197 0.000 1.182 275 I CA -0.939 60.239 61.300 -0.203 0.000 0.942 275 I CB 1.748 39.649 38.000 -0.164 0.000 1.299 275 I HN 0.344 nan 8.210 nan 0.000 0.473 276 D N 2.284 122.592 120.400 -0.152 0.000 2.278 276 D HA 0.409 5.050 4.640 0.001 0.000 0.245 276 D C -2.053 174.126 176.300 -0.202 0.000 1.052 276 D CA -2.071 51.833 54.000 -0.160 0.000 0.834 276 D CB 2.790 43.535 40.800 -0.091 0.000 1.194 276 D HN 0.422 nan 8.370 nan 0.000 0.481 277 P HA -0.087 nan 4.420 nan 0.000 0.223 277 P C 0.348 177.530 177.300 -0.196 0.000 1.144 277 P CA 0.801 63.575 63.100 -0.544 0.000 0.783 277 P CB 0.576 31.418 31.700 -1.430 0.000 0.771 278 D N -0.830 119.553 120.400 -0.029 0.000 2.350 278 D HA 0.007 4.647 4.640 0.001 0.000 0.213 278 D C 1.402 177.761 176.300 0.098 0.000 1.031 278 D CA 1.125 55.228 54.000 0.173 0.000 0.861 278 D CB 0.146 41.079 40.800 0.221 0.000 0.926 278 D HN 0.338 nan 8.370 nan 0.000 0.520 279 T N -2.325 112.246 114.554 0.029 0.000 3.087 279 T HA 0.219 4.569 4.350 0.001 0.000 0.283 279 T C 0.779 175.489 174.700 0.016 0.000 0.956 279 T CA -0.428 61.688 62.100 0.027 0.000 0.894 279 T CB 0.238 69.115 68.868 0.015 0.000 1.160 279 T HN 0.014 nan 8.240 nan 0.000 0.532 280 I N 2.421 122.990 120.570 -0.002 0.000 2.813 280 I HA 0.205 4.376 4.170 0.001 0.000 0.287 280 I C 0.016 176.157 176.117 0.041 0.000 1.196 280 I CA -0.201 61.101 61.300 0.003 0.000 1.421 280 I CB 0.590 38.569 38.000 -0.036 0.000 1.365 280 I HN 0.243 nan 8.210 nan 0.000 0.591 281 N N 5.606 124.351 118.700 0.075 0.000 2.414 281 N HA 0.235 4.976 4.740 0.001 0.000 0.256 281 N C 0.067 175.633 175.510 0.093 0.000 1.029 281 N CA -0.555 52.544 53.050 0.082 0.000 0.948 281 N CB 0.606 39.149 38.487 0.093 0.000 1.102 281 N HN 0.525 nan 8.380 nan 0.000 0.496 282 R N 1.816 122.360 120.500 0.073 0.000 2.391 282 R HA 0.042 4.383 4.340 0.001 0.000 0.249 282 R C -0.307 176.058 176.300 0.109 0.000 0.957 282 R CA 0.108 56.260 56.100 0.086 0.000 1.093 282 R CB 0.112 30.445 30.300 0.055 0.000 1.156 282 R HN 0.620 nan 8.270 nan 0.000 0.526 283 E N 1.093 121.358 120.200 0.108 0.000 2.146 283 E HA 0.066 4.417 4.350 0.001 0.000 0.282 283 E C -1.126 175.577 176.600 0.172 0.000 0.989 283 E CA -0.624 55.852 56.400 0.127 0.000 0.799 283 E CB 0.656 30.405 29.700 0.082 0.000 1.088 283 E HN -0.054 nan 8.360 nan 0.000 0.397 284 F N 3.934 123.929 119.950 0.075 0.000 2.484 284 F HA 0.366 4.894 4.527 0.001 0.000 0.360 284 F C 1.249 177.101 175.800 0.087 0.000 1.101 284 F CA 1.461 59.513 58.000 0.088 0.000 1.251 284 F CB 0.849 39.890 39.000 0.067 0.000 1.132 284 F HN 0.701 nan 8.300 nan 0.000 0.570 285 G N 3.300 111.860 108.800 -0.399 0.000 2.194 285 G HA2 -0.280 3.681 3.960 0.001 0.000 0.236 285 G HA3 -0.280 3.681 3.960 0.001 0.000 0.236 285 G C 0.726 175.601 174.900 -0.043 0.000 0.987 285 G CA 0.363 45.374 45.100 -0.148 0.000 0.635 285 G HN 1.462 nan 8.290 nan 0.000 0.520 286 V N -2.720 117.177 119.914 -0.028 0.000 2.809 286 V HA 0.344 4.464 4.120 0.001 0.000 0.256 286 V C 1.160 177.154 176.094 -0.168 0.000 1.080 286 V CA 0.928 63.175 62.300 -0.089 0.000 1.102 286 V CB -0.678 31.067 31.823 -0.130 0.000 0.705 286 V HN 0.392 nan 8.190 nan 0.000 0.475 287 Y N 1.473 121.725 120.300 -0.080 0.000 2.341 287 Y HA 0.508 5.059 4.550 0.001 0.000 0.337 287 Y C -1.111 174.756 175.900 -0.056 0.000 1.014 287 Y CA -2.257 55.815 58.100 -0.046 0.000 1.111 287 Y CB 1.664 40.107 38.460 -0.028 0.000 1.194 287 Y HN -0.075 nan 8.280 nan 0.000 0.462 288 P HA -0.192 nan 4.420 nan 0.000 0.218 288 P C 0.413 177.758 177.300 0.075 0.000 1.148 288 P CA 1.584 64.727 63.100 0.072 0.000 0.822 288 P CB 0.469 32.205 31.700 0.060 0.000 0.784 289 E N -0.039 120.223 120.200 0.104 0.000 2.204 289 E HA -0.160 4.191 4.350 0.001 0.000 0.195 289 E C 1.730 178.379 176.600 0.082 0.000 0.990 289 E CA 1.018 57.470 56.400 0.087 0.000 0.821 289 E CB -0.735 29.023 29.700 0.098 0.000 0.750 289 E HN 0.271 nan 8.360 nan 0.000 0.477 290 D N 0.609 121.004 120.400 -0.007 0.000 2.127 290 D HA -0.226 4.415 4.640 0.001 0.000 0.190 290 D C 1.845 178.137 176.300 -0.012 0.000 1.000 290 D CA 1.443 55.318 54.000 -0.208 0.000 0.839 290 D CB -0.143 40.201 40.800 -0.760 0.000 0.955 290 D HN 0.307 nan 8.370 nan 0.000 0.446 291 E N -0.077 120.168 120.200 0.075 0.000 2.140 291 E HA -0.080 4.271 4.350 0.001 0.000 0.191 291 E C 2.005 178.760 176.600 0.257 0.000 0.973 291 E CA 0.778 57.394 56.400 0.358 0.000 0.829 291 E CB 0.177 30.109 29.700 0.387 0.000 0.781 291 E HN 0.219 nan 8.360 nan 0.000 0.466 292 S N 0.282 116.073 115.700 0.151 0.000 2.383 292 S HA -0.134 4.336 4.470 0.001 0.000 0.227 292 S C 1.607 176.259 174.600 0.086 0.000 1.026 292 S CA 1.353 59.614 58.200 0.102 0.000 0.981 292 S CB -0.582 62.657 63.200 0.065 0.000 0.818 292 S HN 0.293 nan 8.310 nan 0.000 0.472 293 N N 1.259 120.022 118.700 0.106 0.000 2.244 293 N HA 0.088 4.828 4.740 0.001 0.000 0.183 293 N C 1.678 177.266 175.510 0.131 0.000 1.016 293 N CA 1.242 54.339 53.050 0.079 0.000 0.866 293 N CB -0.299 38.263 38.487 0.125 0.000 0.980 293 N HN 0.393 nan 8.380 nan 0.000 0.430 294 L N 0.537 121.873 121.223 0.188 0.000 2.044 294 L HA -0.043 4.297 4.340 0.001 0.000 0.205 294 L C 2.295 179.158 176.870 -0.012 0.000 1.075 294 L CA 0.930 55.869 54.840 0.165 0.000 0.747 294 L CB -0.308 41.941 42.059 0.317 0.000 0.903 294 L HN 0.106 nan 8.230 nan 0.000 0.435 295 R N 0.240 120.719 120.500 -0.035 0.000 2.115 295 R HA -0.085 4.256 4.340 0.001 0.000 0.230 295 R C 2.416 178.662 176.300 -0.091 0.000 1.111 295 R CA 1.118 57.139 56.100 -0.132 0.000 0.976 295 R CB -0.431 29.834 30.300 -0.059 0.000 0.870 295 R HN 0.336 nan 8.270 nan 0.000 0.445 296 A N 0.904 123.701 122.820 -0.038 0.000 1.940 296 A HA -0.209 4.111 4.320 0.001 0.000 0.219 296 A C 1.919 179.453 177.584 -0.084 0.000 1.176 296 A CA 1.205 53.210 52.037 -0.053 0.000 0.631 296 A CB -0.545 18.443 19.000 -0.020 0.000 0.814 296 A HN 0.378 nan 8.150 nan 0.000 0.446 297 F N 0.359 120.150 119.950 -0.265 0.000 2.128 297 F HA -0.030 4.497 4.527 0.001 0.000 0.295 297 F C 1.893 177.596 175.800 -0.162 0.000 1.100 297 F CA 1.519 59.324 58.000 -0.325 0.000 1.260 297 F CB -0.217 38.275 39.000 -0.847 0.000 1.009 297 F HN 0.127 nan 8.300 nan 0.000 0.476 298 L N 0.721 121.904 121.223 -0.068 0.000 2.046 298 L HA -0.228 4.112 4.340 0.001 0.000 0.208 298 L C 2.589 179.307 176.870 -0.253 0.000 1.077 298 L CA 1.990 56.724 54.840 -0.176 0.000 0.747 298 L CB -1.169 40.724 42.059 -0.277 0.000 0.896 298 L HN 0.323 nan 8.230 nan 0.000 0.432 299 E N 0.322 120.383 120.200 -0.232 0.000 2.204 299 E HA -0.290 4.060 4.350 0.001 0.000 0.195 299 E C 1.894 178.323 176.600 -0.285 0.000 0.990 299 E CA 1.502 57.772 56.400 -0.217 0.000 0.821 299 E CB -0.116 29.483 29.700 -0.168 0.000 0.750 299 E HN 0.472 nan 8.360 nan 0.000 0.477 300 E N 0.041 119.997 120.200 -0.408 0.000 2.102 300 E HA -0.060 4.291 4.350 0.001 0.000 0.190 300 E C 0.978 177.098 176.600 -0.799 0.000 0.971 300 E CA 0.995 57.015 56.400 -0.633 0.000 0.821 300 E CB -0.044 29.155 29.700 -0.834 0.000 0.777 300 E HN 0.450 nan 8.360 nan 0.000 0.460 301 Y N -1.173 118.792 120.300 -0.558 0.000 2.483 301 Y HA 0.425 4.976 4.550 0.001 0.000 0.258 301 Y C 0.556 176.272 175.900 -0.307 0.000 1.083 301 Y CA 0.125 57.910 58.100 -0.526 0.000 1.283 301 Y CB 0.764 38.703 38.460 -0.868 0.000 1.178 301 Y HN -0.094 nan 8.280 nan 0.000 0.515 302 M N 1.617 121.133 119.600 -0.139 0.000 3.093 302 M HA 0.225 4.706 4.480 0.001 0.000 0.336 302 M C -2.219 174.025 176.300 -0.094 0.000 1.637 302 M CA -1.113 54.187 55.300 -0.001 0.000 0.543 302 M CB 1.496 34.098 32.600 0.004 0.000 1.571 302 M HN -0.185 nan 8.290 nan 0.000 0.431 303 P HA -0.125 nan 4.420 nan 0.000 0.219 303 P C 1.147 178.416 177.300 -0.052 0.000 1.146 303 P CA 1.553 64.601 63.100 -0.087 0.000 0.808 303 P CB 0.161 31.811 31.700 -0.084 0.000 0.779 304 G N -0.596 108.245 108.800 0.069 0.000 2.985 304 G HA2 0.208 4.168 3.960 0.001 0.000 0.209 304 G HA3 0.208 4.168 3.960 0.001 0.000 0.209 304 G C 1.135 175.968 174.900 -0.112 0.000 1.165 304 G CA 0.444 45.623 45.100 0.131 0.000 0.776 304 G HN 0.406 nan 8.290 nan 0.000 0.541 305 A N 0.171 122.678 122.820 -0.522 0.000 2.713 305 A HA 0.366 4.687 4.320 0.001 0.000 0.296 305 A C 0.687 178.061 177.584 -0.349 0.000 1.255 305 A CA -0.476 51.158 52.037 -0.671 0.000 0.955 305 A CB -0.354 17.932 19.000 -1.189 0.000 1.149 305 A HN 0.312 nan 8.150 nan 0.000 0.538 306 N N 0.273 118.834 118.700 -0.232 0.000 2.535 306 N HA 0.238 4.979 4.740 0.001 0.000 0.294 306 N C 0.683 176.165 175.510 -0.047 0.000 1.408 306 N CA 0.076 52.996 53.050 -0.217 0.000 0.927 306 N CB 0.302 38.662 38.487 -0.210 0.000 1.276 306 N HN 0.426 nan 8.380 nan 0.000 0.505 307 G N 0.164 108.991 108.800 0.046 0.000 2.531 307 G HA2 0.043 4.004 3.960 0.001 0.000 0.253 307 G HA3 0.043 4.004 3.960 0.001 0.000 0.253 307 G C -0.307 174.704 174.900 0.185 0.000 1.439 307 G CA -0.351 44.804 45.100 0.092 0.000 1.056 307 G HN 0.427 nan 8.290 nan 0.000 0.555 308 E N -0.950 119.324 120.200 0.123 0.000 2.442 308 E HA 0.083 4.434 4.350 0.001 0.000 0.262 308 E C -0.244 176.409 176.600 0.089 0.000 1.004 308 E CA -0.526 55.936 56.400 0.104 0.000 0.928 308 E CB 0.505 30.235 29.700 0.050 0.000 0.937 308 E HN 0.256 nan 8.360 nan 0.000 0.446 309 L N 4.958 126.200 121.223 0.032 0.000 2.418 309 L HA 0.073 4.413 4.340 0.001 0.000 0.274 309 L C 0.374 177.136 176.870 -0.180 0.000 1.135 309 L CA 0.740 55.458 54.840 -0.203 0.000 0.870 309 L CB 0.541 42.496 42.059 -0.174 0.000 1.154 309 L HN 0.624 nan 8.230 nan 0.000 0.462 310 K N 4.294 124.557 120.400 -0.228 0.000 2.276 310 K HA 0.209 4.530 4.320 0.001 0.000 0.198 310 K C 0.245 176.712 176.600 -0.221 0.000 1.052 310 K CA 0.181 56.370 56.287 -0.164 0.000 0.984 310 K CB 0.434 32.868 32.500 -0.110 0.000 0.836 310 K HN 0.610 nan 8.250 nan 0.000 0.490 311 R N -0.316 120.013 120.500 -0.286 0.000 2.664 311 R HA 0.327 4.667 4.340 0.001 0.000 0.260 311 R C -1.797 174.291 176.300 -0.354 0.000 1.062 311 R CA -0.557 55.357 56.100 -0.310 0.000 0.902 311 R CB 1.668 31.678 30.300 -0.484 0.000 1.258 311 R HN 0.141 nan 8.270 nan 0.000 0.465 312 G N 0.802 109.360 108.800 -0.403 0.000 2.574 312 G HA2 0.802 4.762 3.960 0.001 0.000 0.299 312 G HA3 0.802 4.762 3.960 0.001 0.000 0.299 312 G C -1.692 173.144 174.900 -0.107 0.000 1.298 312 G CA -0.278 44.428 45.100 -0.656 0.000 0.952 312 G HN 0.705 nan 8.290 nan 0.000 0.477 313 A N -0.161 122.712 122.820 0.088 0.000 2.539 313 A HA 0.825 5.146 4.320 0.001 0.000 0.296 313 A C -1.421 176.317 177.584 0.257 0.000 1.073 313 A CA -0.582 51.571 52.037 0.192 0.000 0.700 313 A CB 2.059 21.148 19.000 0.149 0.000 1.296 313 A HN 1.324 nan 8.150 nan 0.000 0.405 314 V N 0.547 120.607 119.914 0.243 0.000 2.483 314 V HA 0.611 4.731 4.120 0.001 0.000 0.297 314 V C -0.135 176.062 176.094 0.171 0.000 1.027 314 V CA -0.449 61.960 62.300 0.181 0.000 0.855 314 V CB 0.852 32.776 31.823 0.168 0.000 0.995 314 V HN 1.354 nan 8.190 nan 0.000 0.424 315 C N 5.994 125.311 119.300 0.028 0.000 3.307 315 C HA 0.868 5.328 4.460 0.001 0.000 0.350 315 C C -0.983 173.995 174.990 -0.020 0.000 1.549 315 C CA -0.622 58.396 59.018 -0.001 0.000 1.396 315 C CB 2.073 29.665 27.740 -0.248 0.000 1.970 315 C HN 0.874 nan 8.230 nan 0.000 0.441 316 M N 2.316 121.934 119.600 0.030 0.000 2.457 316 M HA 0.502 4.982 4.480 0.001 0.000 0.300 316 M C -1.693 174.734 176.300 0.213 0.000 1.141 316 M CA -0.330 54.987 55.300 0.029 0.000 0.901 316 M CB 2.021 34.622 32.600 0.002 0.000 1.687 316 M HN 0.598 nan 8.290 nan 0.000 0.449 317 Y N 0.271 120.598 120.300 0.046 0.000 2.457 317 Y HA 0.594 5.145 4.550 0.001 0.000 0.333 317 Y C 0.268 176.226 175.900 0.097 0.000 1.119 317 Y CA -1.567 56.575 58.100 0.070 0.000 1.143 317 Y CB 1.839 40.311 38.460 0.021 0.000 1.230 317 Y HN 0.477 nan 8.280 nan 0.000 0.469 318 T N 3.375 118.086 114.554 0.263 0.000 2.934 318 T HA 0.366 4.717 4.350 0.001 0.000 0.328 318 T C -0.461 174.335 174.700 0.159 0.000 1.068 318 T CA -0.964 61.243 62.100 0.177 0.000 1.018 318 T CB 0.230 69.175 68.868 0.129 0.000 1.009 318 T HN 0.312 nan 8.240 nan 0.000 0.471 319 K N 2.453 122.966 120.400 0.188 0.000 2.143 319 K HA 0.574 4.894 4.320 0.001 0.000 0.272 319 K C 0.781 177.436 176.600 0.091 0.000 1.001 319 K CA -0.777 55.592 56.287 0.137 0.000 0.915 319 K CB 1.105 33.693 32.500 0.147 0.000 1.047 319 K HN 0.618 nan 8.250 nan 0.000 0.458 320 T N -1.035 113.557 114.554 0.063 0.000 2.881 320 T HA 0.249 4.600 4.350 0.001 0.000 0.278 320 T C 1.458 176.177 174.700 0.032 0.000 0.982 320 T CA -0.855 61.271 62.100 0.042 0.000 0.989 320 T CB 0.600 69.494 68.868 0.044 0.000 1.058 320 T HN 0.437 nan 8.240 nan 0.000 0.529 321 L N 0.652 121.890 121.223 0.025 0.000 2.131 321 L HA -0.026 4.315 4.340 0.001 0.000 0.210 321 L C 1.976 178.841 176.870 -0.008 0.000 1.092 321 L CA 1.536 56.385 54.840 0.014 0.000 0.759 321 L CB -0.481 41.588 42.059 0.016 0.000 0.903 321 L HN 0.825 nan 8.230 nan 0.000 0.435 322 D N -1.802 118.590 120.400 -0.013 0.000 2.369 322 D HA -0.061 4.579 4.640 0.001 0.000 0.211 322 D C 0.519 176.665 176.300 -0.257 0.000 1.077 322 D CA -0.102 53.855 54.000 -0.073 0.000 0.842 322 D CB -0.044 40.778 40.800 0.037 0.000 0.947 322 D HN 0.249 nan 8.370 nan 0.000 0.509 323 E N -0.514 119.609 120.200 -0.129 0.000 3.170 323 E HA -0.205 4.146 4.350 0.001 0.000 0.284 323 E C -0.425 176.162 176.600 -0.022 0.000 0.967 323 E CA 0.677 57.030 56.400 -0.078 0.000 0.919 323 E CB -1.300 28.328 29.700 -0.120 0.000 1.469 323 E HN 0.574 nan 8.360 nan 0.000 0.444 324 H N -0.728 118.467 119.070 0.207 0.000 2.502 324 H HA 0.335 4.892 4.556 0.001 0.000 0.338 324 H C 0.724 176.178 175.328 0.209 0.000 1.155 324 H CA -0.501 55.677 56.048 0.217 0.000 1.237 324 H CB 0.450 30.307 29.762 0.158 0.000 1.534 324 H HN -0.142 nan 8.280 nan 0.000 0.523 325 F N 0.455 120.536 119.950 0.218 0.000 2.435 325 F HA 0.222 4.750 4.527 0.001 0.000 0.316 325 F C 0.987 176.667 175.800 -0.201 0.000 1.220 325 F CA -0.616 57.173 58.000 -0.351 0.000 1.241 325 F CB 0.012 38.449 39.000 -0.939 0.000 1.234 325 F HN 0.237 nan 8.300 nan 0.000 0.569 326 I N 2.564 123.008 120.570 -0.209 0.000 2.382 326 I HA 0.376 4.547 4.170 0.001 0.000 0.285 326 I C -0.893 175.136 176.117 -0.147 0.000 1.007 326 I CA -0.051 61.189 61.300 -0.099 0.000 1.142 326 I CB 1.016 38.954 38.000 -0.104 0.000 1.289 326 I HN 0.297 nan 8.210 nan 0.000 0.453 327 I N 5.768 126.328 120.570 -0.016 0.000 2.531 327 I HA 0.469 4.639 4.170 0.001 0.000 0.283 327 I C -1.170 174.974 176.117 0.046 0.000 1.083 327 I CA -0.189 61.108 61.300 -0.004 0.000 1.071 327 I CB 1.578 39.562 38.000 -0.025 0.000 1.210 327 I HN 0.490 nan 8.210 nan 0.000 0.450 328 D N 4.594 125.007 120.400 0.021 0.000 2.764 328 D HA 0.419 5.059 4.640 0.001 0.000 0.293 328 D C -1.219 175.093 176.300 0.021 0.000 1.287 328 D CA -0.422 53.593 54.000 0.024 0.000 0.768 328 D CB 1.866 42.675 40.800 0.015 0.000 1.288 328 D HN 0.199 nan 8.370 nan 0.000 0.426 329 L N 1.594 122.835 121.223 0.030 0.000 2.436 329 L HA 0.216 4.557 4.340 0.001 0.000 0.265 329 L C 0.931 177.845 176.870 0.074 0.000 1.168 329 L CA -0.553 54.320 54.840 0.056 0.000 0.815 329 L CB 0.551 42.642 42.059 0.054 0.000 1.109 329 L HN 0.438 nan 8.230 nan 0.000 0.462 330 H N 4.991 124.069 119.070 0.012 0.000 2.928 330 H HA 0.016 4.573 4.556 0.001 0.000 0.338 330 H C -1.713 173.612 175.328 -0.006 0.000 1.047 330 H CA -1.427 54.631 56.048 0.017 0.000 1.435 330 H CB 1.371 31.174 29.762 0.069 0.000 1.428 330 H HN 0.355 nan 8.280 nan 0.000 0.590 331 P HA -0.135 nan 4.420 nan 0.000 0.219 331 P C 0.285 177.635 177.300 0.084 0.000 1.146 331 P CA 1.413 64.532 63.100 0.032 0.000 0.808 331 P CB 0.382 32.045 31.700 -0.063 0.000 0.779 332 E N -2.050 118.285 120.200 0.226 0.000 2.489 332 E HA 0.057 4.408 4.350 0.001 0.000 0.204 332 E C 0.089 176.342 176.600 -0.579 0.000 1.006 332 E CA 0.045 56.308 56.400 -0.227 0.000 0.936 332 E CB 0.199 29.654 29.700 -0.409 0.000 1.002 332 E HN 0.452 nan 8.360 nan 0.000 0.488 333 H N -0.298 118.782 119.070 0.018 0.000 3.177 333 H HA 0.219 4.776 4.556 0.001 0.000 0.314 333 H C 0.032 175.358 175.328 -0.002 0.000 1.059 333 H CA -0.505 55.495 56.048 -0.081 0.000 1.515 333 H CB 1.689 31.286 29.762 -0.275 0.000 1.672 333 H HN -0.093 nan 8.280 nan 0.000 0.514 334 S N 1.716 117.473 115.700 0.094 0.000 2.507 334 S HA -0.135 4.336 4.470 0.001 0.000 0.235 334 S C 1.589 176.227 174.600 0.062 0.000 0.988 334 S CA 0.746 58.987 58.200 0.069 0.000 0.944 334 S CB -0.032 63.193 63.200 0.043 0.000 0.762 334 S HN 0.634 nan 8.310 nan 0.000 0.526 335 N N 0.757 119.497 118.700 0.066 0.000 2.268 335 N HA 0.070 4.811 4.740 0.001 0.000 0.204 335 N C -0.375 175.149 175.510 0.024 0.000 1.124 335 N CA 0.011 53.085 53.050 0.039 0.000 0.838 335 N CB 0.054 38.560 38.487 0.032 0.000 0.994 335 N HN 0.118 nan 8.380 nan 0.000 0.489 336 V N 0.734 120.675 119.914 0.045 0.000 2.531 336 V HA 0.436 4.557 4.120 0.001 0.000 0.301 336 V C -0.527 175.604 176.094 0.062 0.000 1.034 336 V CA -0.944 61.373 62.300 0.028 0.000 0.865 336 V CB 2.147 33.971 31.823 0.001 0.000 0.995 336 V HN -0.074 nan 8.190 nan 0.000 0.424 337 V N 5.481 125.411 119.914 0.027 0.000 2.513 337 V HA 0.567 4.688 4.120 0.001 0.000 0.299 337 V C -0.429 175.672 176.094 0.012 0.000 1.035 337 V CA -0.624 61.690 62.300 0.024 0.000 0.889 337 V CB 1.958 33.785 31.823 0.007 0.000 0.988 337 V HN 0.581 nan 8.190 nan 0.000 0.440 338 I N 3.515 124.092 120.570 0.012 0.000 2.404 338 I HA 0.729 4.899 4.170 0.001 0.000 0.293 338 I C 0.222 176.343 176.117 0.006 0.000 0.992 338 I CA -0.535 60.765 61.300 -0.001 0.000 1.149 338 I CB 1.628 39.614 38.000 -0.024 0.000 1.315 338 I HN 0.751 nan 8.210 nan 0.000 0.446 339 A N 5.376 128.218 122.820 0.038 0.000 2.363 339 A HA 0.911 5.232 4.320 0.001 0.000 0.296 339 A C -0.435 177.226 177.584 0.129 0.000 1.237 339 A CA -0.323 51.777 52.037 0.105 0.000 0.773 339 A CB 1.158 20.270 19.000 0.186 0.000 1.153 339 A HN 0.915 nan 8.150 nan 0.000 0.473 340 A N 0.969 123.706 122.820 -0.140 0.000 2.602 340 A HA 0.834 5.154 4.320 0.001 0.000 0.290 340 A C 0.607 177.906 177.584 -0.475 0.000 1.114 340 A CA -0.014 51.935 52.037 -0.146 0.000 0.683 340 A CB 0.360 19.333 19.000 -0.045 0.000 1.281 340 A HN 2.599 nan 8.150 nan 0.000 0.416 341 G N -1.005 107.667 108.800 -0.214 0.000 2.314 341 G HA2 -0.201 3.759 3.960 0.001 0.000 0.292 341 G HA3 -0.201 3.759 3.960 0.001 0.000 0.292 341 G C 0.170 174.917 174.900 -0.254 0.000 1.059 341 G CA 0.667 45.669 45.100 -0.163 0.000 0.982 341 G HN 1.009 nan 8.290 nan 0.000 0.505 342 F N 0.833 120.737 119.950 -0.076 0.000 2.699 342 F HA 0.158 4.686 4.527 0.001 0.000 0.298 342 F C 2.040 177.819 175.800 -0.035 0.000 1.154 342 F CA 1.028 58.870 58.000 -0.263 0.000 1.457 342 F CB 0.172 38.867 39.000 -0.508 0.000 1.106 342 F HN 0.373 nan 8.300 nan 0.000 0.585 343 S N 0.131 115.914 115.700 0.138 0.000 3.533 343 S HA -0.187 4.284 4.470 0.001 0.000 0.347 343 S C 1.492 176.084 174.600 -0.013 0.000 1.101 343 S CA 0.611 58.890 58.200 0.131 0.000 1.009 343 S CB -1.877 61.467 63.200 0.240 0.000 0.916 343 S HN 1.052 nan 8.310 nan 0.000 0.496 344 G N 0.555 109.184 108.800 -0.285 0.000 2.148 344 G HA2 -0.320 3.641 3.960 0.001 0.000 0.254 344 G HA3 -0.320 3.641 3.960 0.001 0.000 0.254 344 G C -0.117 174.656 174.900 -0.213 0.000 0.981 344 G CA 1.026 45.526 45.100 -1.000 0.000 0.670 344 G HN 1.670 nan 8.290 nan 0.000 0.528 345 H N -4.100 114.993 119.070 0.038 0.000 3.043 345 H HA 0.518 5.074 4.556 0.001 0.000 0.244 345 H C 1.495 177.130 175.328 0.512 0.000 1.199 345 H CA 0.480 56.676 56.048 0.248 0.000 0.956 345 H CB 0.169 30.115 29.762 0.306 0.000 2.305 345 H HN 0.330 nan 8.280 nan 0.000 0.665 346 G N -0.193 108.690 108.800 0.138 0.000 2.887 346 G HA2 -0.096 3.864 3.960 0.001 0.000 0.211 346 G HA3 -0.096 3.864 3.960 0.001 0.000 0.211 346 G C 0.932 175.798 174.900 -0.056 0.000 1.152 346 G CA -0.027 45.034 45.100 -0.066 0.000 0.769 346 G HN 0.371 nan 8.290 nan 0.000 0.541 347 F N 2.783 122.708 119.950 -0.042 0.000 2.134 347 F HA -0.096 4.431 4.527 0.001 0.000 0.299 347 F C 2.829 178.662 175.800 0.055 0.000 1.097 347 F CA 1.980 59.958 58.000 -0.037 0.000 1.264 347 F CB 0.147 39.115 39.000 -0.053 0.000 1.001 347 F HN 0.221 nan 8.300 nan 0.000 0.479 348 K N -0.796 119.639 120.400 0.058 0.000 2.211 348 K HA -0.215 4.106 4.320 0.001 0.000 0.204 348 K C 1.467 178.045 176.600 -0.036 0.000 1.047 348 K CA 1.955 58.232 56.287 -0.017 0.000 0.935 348 K CB -1.022 31.331 32.500 -0.244 0.000 0.728 348 K HN 0.311 nan 8.250 nan 0.000 0.452 349 F N 2.219 122.202 119.950 0.054 0.000 2.765 349 F HA 0.096 4.624 4.527 0.001 0.000 0.302 349 F C 2.296 177.955 175.800 -0.236 0.000 1.111 349 F CA 0.353 58.331 58.000 -0.037 0.000 1.359 349 F CB 0.179 39.204 39.000 0.042 0.000 1.097 349 F HN 0.135 nan 8.300 nan 0.000 0.577 350 S N -0.388 115.196 115.700 -0.192 0.000 2.399 350 S HA -0.223 4.248 4.470 0.001 0.000 0.231 350 S C 2.249 176.620 174.600 -0.383 0.000 1.022 350 S CA 1.309 59.287 58.200 -0.370 0.000 0.983 350 S CB -1.018 61.835 63.200 -0.578 0.000 0.803 350 S HN 0.427 nan 8.310 nan 0.000 0.480 351 S N 2.203 117.517 115.700 -0.643 0.000 2.356 351 S HA 0.047 4.518 4.470 0.001 0.000 0.223 351 S C 2.148 176.469 174.600 -0.466 0.000 1.032 351 S CA 0.958 58.681 58.200 -0.795 0.000 1.005 351 S CB -1.621 60.584 63.200 -1.659 0.000 0.867 351 S HN 0.653 nan 8.310 nan 0.000 0.449 352 G N 1.232 109.813 108.800 -0.366 0.000 2.408 352 G HA2 -0.077 3.884 3.960 0.001 0.000 0.217 352 G HA3 -0.077 3.884 3.960 0.001 0.000 0.217 352 G C 1.439 176.178 174.900 -0.268 0.000 1.150 352 G CA 0.897 45.852 45.100 -0.242 0.000 0.776 352 G HN 0.473 nan 8.290 nan 0.000 0.542 353 V N 1.542 121.324 119.914 -0.220 0.000 2.427 353 V HA -0.050 4.071 4.120 0.001 0.000 0.248 353 V C 3.122 179.083 176.094 -0.222 0.000 1.051 353 V CA 1.838 64.011 62.300 -0.211 0.000 1.048 353 V CB -0.924 30.765 31.823 -0.222 0.000 0.666 353 V HN 0.427 nan 8.190 nan 0.000 0.456 354 G N -0.453 108.190 108.800 -0.262 0.000 2.440 354 G HA2 -0.315 3.645 3.960 0.001 0.000 0.218 354 G HA3 -0.315 3.645 3.960 0.001 0.000 0.218 354 G C 1.525 176.305 174.900 -0.199 0.000 1.154 354 G CA 1.046 45.997 45.100 -0.248 0.000 0.767 354 G HN 0.595 nan 8.290 nan 0.000 0.552 355 E N -0.118 119.959 120.200 -0.206 0.000 2.072 355 E HA -0.091 4.259 4.350 0.001 0.000 0.191 355 E C 2.611 179.115 176.600 -0.160 0.000 0.985 355 E CA 1.040 57.345 56.400 -0.159 0.000 0.801 355 E CB -0.118 29.496 29.700 -0.144 0.000 0.750 355 E HN 0.224 nan 8.360 nan 0.000 0.452 356 V N 1.404 121.176 119.914 -0.238 0.000 2.295 356 V HA -0.276 3.844 4.120 0.001 0.000 0.246 356 V C 2.471 178.508 176.094 -0.094 0.000 1.049 356 V CA 1.631 63.822 62.300 -0.181 0.000 1.024 356 V CB -0.440 31.260 31.823 -0.205 0.000 0.648 356 V HN 0.361 nan 8.190 nan 0.000 0.447 357 L N 0.674 121.837 121.223 -0.101 0.000 2.083 357 L HA -0.163 4.178 4.340 0.001 0.000 0.209 357 L C 2.737 179.570 176.870 -0.061 0.000 1.083 357 L CA 1.873 56.671 54.840 -0.069 0.000 0.752 357 L CB -0.796 41.217 42.059 -0.078 0.000 0.899 357 L HN 0.574 nan 8.230 nan 0.000 0.433 358 S N -0.741 114.912 115.700 -0.078 0.000 2.383 358 S HA -0.225 4.245 4.470 0.001 0.000 0.227 358 S C 1.879 176.454 174.600 -0.043 0.000 1.026 358 S CA 0.915 59.075 58.200 -0.067 0.000 0.981 358 S CB -0.305 62.843 63.200 -0.086 0.000 0.818 358 S HN 0.472 nan 8.310 nan 0.000 0.472 359 Q N 0.794 120.573 119.800 -0.035 0.000 2.046 359 Q HA 0.113 4.453 4.340 0.001 0.000 0.200 359 Q C 2.356 178.353 176.000 -0.004 0.000 0.975 359 Q CA 1.467 57.264 55.803 -0.011 0.000 0.836 359 Q CB -0.414 28.331 28.738 0.011 0.000 0.896 359 Q HN 0.534 nan 8.270 nan 0.000 0.428 360 L N 0.125 121.344 121.223 -0.007 0.000 2.046 360 L HA -0.184 4.157 4.340 0.001 0.000 0.208 360 L C 2.493 179.364 176.870 0.002 0.000 1.077 360 L CA 0.980 55.821 54.840 0.002 0.000 0.747 360 L CB -0.558 41.503 42.059 0.003 0.000 0.896 360 L HN 0.224 nan 8.230 nan 0.000 0.432 361 A N 0.001 122.816 122.820 -0.008 0.000 1.898 361 A HA -0.125 4.196 4.320 0.001 0.000 0.216 361 A C 2.193 179.777 177.584 -0.001 0.000 1.181 361 A CA 1.355 53.388 52.037 -0.005 0.000 0.620 361 A CB -0.548 18.442 19.000 -0.017 0.000 0.819 361 A HN 0.378 nan 8.150 nan 0.000 0.442 362 L N -0.855 120.365 121.223 -0.006 0.000 2.270 362 L HA -0.024 4.317 4.340 0.001 0.000 0.210 362 L C 2.388 179.261 176.870 0.004 0.000 1.104 362 L CA 1.639 56.478 54.840 -0.002 0.000 0.804 362 L CB -0.210 41.843 42.059 -0.009 0.000 0.937 362 L HN 0.646 nan 8.230 nan 0.000 0.450 363 T N -5.747 108.810 114.554 0.005 0.000 3.016 363 T HA 0.275 4.625 4.350 0.001 0.000 0.271 363 T C 1.363 176.070 174.700 0.011 0.000 0.968 363 T CA 0.490 62.595 62.100 0.008 0.000 0.891 363 T CB 1.029 69.901 68.868 0.007 0.000 1.149 363 T HN 0.310 nan 8.240 nan 0.000 0.524 364 G N 1.600 110.408 108.800 0.013 0.000 2.162 364 G HA2 -0.232 3.728 3.960 0.001 0.000 0.260 364 G HA3 -0.232 3.728 3.960 0.001 0.000 0.260 364 G C -0.094 174.815 174.900 0.016 0.000 0.976 364 G CA 0.642 45.752 45.100 0.016 0.000 0.655 364 G HN 0.774 nan 8.290 nan 0.000 0.533 365 K N -1.302 119.107 120.400 0.016 0.000 2.495 365 K HA 0.752 5.072 4.320 0.001 0.000 0.268 365 K C -0.956 175.660 176.600 0.028 0.000 1.008 365 K CA -0.371 55.928 56.287 0.019 0.000 0.882 365 K CB 2.159 34.667 32.500 0.014 0.000 1.443 365 K HN 0.161 nan 8.250 nan 0.000 0.447 366 T N -0.413 114.166 114.554 0.041 0.000 2.900 366 T HA 0.117 4.468 4.350 0.001 0.000 0.303 366 T C 0.154 174.906 174.700 0.085 0.000 1.142 366 T CA -0.578 61.567 62.100 0.075 0.000 1.007 366 T CB 1.490 70.412 68.868 0.090 0.000 1.156 366 T HN 0.757 nan 8.240 nan 0.000 0.490 367 E N 1.311 121.579 120.200 0.113 0.000 2.285 367 E HA -0.033 4.317 4.350 0.001 0.000 0.194 367 E C -0.246 176.335 176.600 -0.032 0.000 0.997 367 E CA 0.574 56.986 56.400 0.021 0.000 0.845 367 E CB -0.216 29.467 29.700 -0.029 0.000 0.782 367 E HN 0.637 nan 8.360 nan 0.000 0.491 368 H N 1.164 120.233 119.070 -0.003 0.000 2.629 368 H HA 0.167 4.723 4.556 0.001 0.000 0.357 368 H C -0.626 174.697 175.328 -0.009 0.000 1.121 368 H CA -0.321 55.727 56.048 0.001 0.000 1.406 368 H CB 0.849 30.622 29.762 0.019 0.000 1.456 368 H HN 0.020 nan 8.280 nan 0.000 0.579 369 D N 2.799 123.235 120.400 0.060 0.000 2.336 369 D HA 0.030 4.671 4.640 0.001 0.000 0.249 369 D C 0.460 176.745 176.300 -0.025 0.000 1.213 369 D CA -0.294 53.700 54.000 -0.009 0.000 0.870 369 D CB 0.151 40.916 40.800 -0.059 0.000 1.076 369 D HN 0.642 nan 8.370 nan 0.000 0.483 370 I N 0.950 121.512 120.570 -0.014 0.000 3.856 370 I HA 0.145 4.315 4.170 0.001 0.000 0.330 370 I C 1.356 177.389 176.117 -0.141 0.000 1.546 370 I CA -0.481 60.816 61.300 -0.004 0.000 1.132 370 I CB 0.169 38.280 38.000 0.185 0.000 1.157 370 I HN 0.149 nan 8.210 nan 0.000 0.440 371 S N 2.576 118.158 115.700 -0.196 0.000 2.400 371 S HA -0.215 4.255 4.470 0.001 0.000 0.232 371 S C 1.939 176.355 174.600 -0.307 0.000 1.025 371 S CA 1.450 59.533 58.200 -0.195 0.000 0.993 371 S CB -0.872 62.230 63.200 -0.163 0.000 0.808 371 S HN 0.788 nan 8.310 nan 0.000 0.478 372 I N -2.811 117.413 120.570 -0.577 0.000 2.916 372 I HA 0.105 4.276 4.170 0.001 0.000 0.267 372 I C 0.855 176.577 176.117 -0.657 0.000 1.263 372 I CA 0.987 61.840 61.300 -0.744 0.000 1.471 372 I CB -0.581 36.750 38.000 -1.114 0.000 1.089 372 I HN 0.093 nan 8.210 nan 0.000 0.468 373 F N 1.185 121.019 119.950 -0.193 0.000 2.639 373 F HA 0.342 4.870 4.527 0.001 0.000 0.302 373 F C 1.404 177.156 175.800 -0.080 0.000 1.097 373 F CA -0.989 56.937 58.000 -0.123 0.000 1.294 373 F CB -0.718 38.224 39.000 -0.098 0.000 1.027 373 F HN -0.071 nan 8.300 nan 0.000 0.550 374 S N 1.148 116.864 115.700 0.027 0.000 2.552 374 S HA 0.030 4.501 4.470 0.001 0.000 0.289 374 S C 1.477 176.083 174.600 0.009 0.000 1.304 374 S CA -0.316 57.889 58.200 0.008 0.000 1.063 374 S CB 0.326 63.507 63.200 -0.032 0.000 0.848 374 S HN 0.441 nan 8.310 nan 0.000 0.499 375 I N 4.230 124.797 120.570 -0.004 0.000 3.176 375 I HA -0.043 4.127 4.170 0.001 0.000 0.275 375 I C 1.113 177.212 176.117 -0.030 0.000 1.298 375 I CA 0.922 62.207 61.300 -0.024 0.000 1.445 375 I CB -0.157 37.811 38.000 -0.053 0.000 1.075 375 I HN 0.731 nan 8.210 nan 0.000 0.482 376 N N 0.419 119.104 118.700 -0.026 0.000 2.236 376 N HA 0.039 4.780 4.740 0.001 0.000 0.196 376 N C 0.045 175.542 175.510 -0.021 0.000 1.114 376 N CA -0.351 52.684 53.050 -0.026 0.000 0.859 376 N CB 0.193 38.664 38.487 -0.026 0.000 0.982 376 N HN 0.298 nan 8.380 nan 0.000 0.493 377 R N 1.251 121.740 120.500 -0.019 0.000 2.623 377 R HA 0.140 4.480 4.340 0.001 0.000 0.271 377 R C -2.087 174.208 176.300 -0.007 0.000 1.043 377 R CA -0.991 55.098 56.100 -0.018 0.000 1.083 377 R CB 0.084 30.373 30.300 -0.019 0.000 0.974 377 R HN -0.120 nan 8.270 nan 0.000 0.436 378 P HA -0.186 nan 4.420 nan 0.000 0.215 378 P C 1.045 178.349 177.300 0.007 0.000 1.153 378 P CA 2.050 65.149 63.100 -0.002 0.000 0.853 378 P CB 0.016 31.714 31.700 -0.003 0.000 0.788 379 A N -1.028 121.802 122.820 0.016 0.000 2.070 379 A HA -0.147 4.174 4.320 0.001 0.000 0.220 379 A C 2.049 179.650 177.584 0.028 0.000 1.159 379 A CA 1.075 53.128 52.037 0.027 0.000 0.656 379 A CB -1.442 17.587 19.000 0.047 0.000 0.800 379 A HN 0.155 nan 8.150 nan 0.000 0.453 380 L N -1.500 119.738 121.223 0.025 0.000 2.156 380 L HA 0.064 4.404 4.340 0.001 0.000 0.208 380 L C 0.513 177.389 176.870 0.010 0.000 1.095 380 L CA 1.577 56.430 54.840 0.022 0.000 0.770 380 L CB -0.280 41.790 42.059 0.018 0.000 0.914 380 L HN 0.358 nan 8.230 nan 0.000 0.439 381 K N 0.686 121.089 120.400 0.005 0.000 3.125 381 K HA -0.202 4.119 4.320 0.001 0.000 0.268 381 K C 0.100 176.697 176.600 -0.005 0.000 1.078 381 K CA 0.929 57.217 56.287 0.001 0.000 0.775 381 K CB -1.798 30.705 32.500 0.004 0.000 1.253 381 K HN 0.520 nan 8.250 nan 0.000 0.486 382 E N 1.186 121.379 120.200 -0.011 0.000 2.349 382 E HA 0.507 4.858 4.350 0.001 0.000 0.265 382 E C -0.081 176.505 176.600 -0.022 0.000 1.064 382 E CA 0.494 56.880 56.400 -0.022 0.000 0.886 382 E CB 1.162 30.840 29.700 -0.037 0.000 1.036 382 E HN 0.324 nan 8.360 nan 0.000 0.413 383 S N 2.689 118.374 115.700 -0.024 0.000 2.636 383 S HA 0.529 4.999 4.470 0.001 0.000 0.268 383 S C -0.741 173.849 174.600 -0.016 0.000 1.159 383 S CA -0.974 57.215 58.200 -0.018 0.000 0.815 383 S CB 0.481 63.677 63.200 -0.007 0.000 1.130 383 S HN 0.396 nan 8.310 nan 0.000 0.471 384 L N 0.916 122.136 121.223 -0.004 0.000 2.352 384 L HA 0.626 4.967 4.340 0.001 0.000 0.269 384 L C 0.298 177.181 176.870 0.022 0.000 1.034 384 L CA -1.028 53.819 54.840 0.013 0.000 0.806 384 L CB 1.137 43.209 42.059 0.022 0.000 1.244 384 L HN 0.662 nan 8.230 nan 0.000 0.447 385 Q N 0.000 119.822 119.800 0.036 0.000 2.315 385 Q HA 0.000 4.341 4.340 0.001 0.000 0.214 385 Q CA 0.000 55.824 55.803 0.035 0.000 1.022 385 Q CB 0.000 28.765 28.738 0.045 0.000 1.108 385 Q HN 0.000 nan 8.270 nan 0.000 0.481