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 1l9d_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 GCGLKLGYNT 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 0.000 174.626 174.600 0.043 0.000 1.055 1 S CA 0.000 58.138 58.200 -0.103 0.000 1.107 1 S CB 0.000 63.173 63.200 -0.046 0.000 0.593 2 T N 1.610 116.168 114.554 0.007 0.000 0.544 2 T HA -0.106 4.244 4.350 -0.000 0.000 0.774 2 T C -0.888 173.768 174.700 -0.074 0.000 0.992 2 T CA 0.315 62.373 62.100 -0.069 0.000 4.075 2 T CB -0.845 67.921 68.868 -0.170 0.000 2.302 2 T HN 0.967 nan 8.240 nan 0.000 0.398 3 H N 1.384 120.322 119.070 -0.221 0.000 2.508 3 H HA 0.770 5.325 4.556 -0.000 0.000 0.358 3 H C -0.520 174.590 175.328 -0.364 0.000 1.212 3 H CA -0.068 55.906 56.048 -0.123 0.000 1.356 3 H CB 0.520 30.238 29.762 -0.073 0.000 1.525 3 H HN 0.486 nan 8.280 nan 0.000 0.578 4 F N 0.412 120.023 119.950 -0.566 0.000 2.626 4 F HA 0.161 4.688 4.527 -0.000 0.000 0.311 4 F C 0.758 176.335 175.800 -0.372 0.000 1.088 4 F CA -0.762 57.065 58.000 -0.288 0.000 0.949 4 F CB 1.889 40.784 39.000 -0.174 0.000 1.322 4 F HN 0.552 nan 8.300 nan 0.000 0.461 5 D N 0.257 120.715 120.400 0.096 0.000 2.103 5 D HA 0.053 4.693 4.640 -0.000 0.000 0.199 5 D C 0.011 176.332 176.300 0.035 0.000 0.978 5 D CA 1.654 55.698 54.000 0.073 0.000 0.829 5 D CB 0.285 41.134 40.800 0.081 0.000 0.981 5 D HN 0.030 nan 8.370 nan 0.000 0.464 6 V N 0.665 120.601 119.914 0.037 0.000 2.925 6 V HA 0.403 4.523 4.120 -0.000 0.000 0.311 6 V C -0.387 175.668 176.094 -0.065 0.000 1.104 6 V CA -0.785 61.509 62.300 -0.010 0.000 0.954 6 V CB 2.977 34.789 31.823 -0.018 0.000 1.022 6 V HN -0.101 nan 8.190 nan 0.000 0.427 7 I N 3.094 123.620 120.570 -0.074 0.000 2.436 7 I HA 0.522 4.692 4.170 -0.000 0.000 0.289 7 I C -0.926 175.139 176.117 -0.087 0.000 1.010 7 I CA -0.868 60.353 61.300 -0.132 0.000 1.098 7 I CB 2.210 40.162 38.000 -0.080 0.000 1.266 7 I HN 0.278 nan 8.210 nan 0.000 0.434 8 V N 7.197 127.040 119.914 -0.118 0.000 2.357 8 V HA 0.302 4.422 4.120 -0.000 0.000 0.284 8 V C -0.044 176.017 176.094 -0.054 0.000 1.018 8 V CA -0.688 61.570 62.300 -0.071 0.000 0.841 8 V CB 1.774 33.547 31.823 -0.083 0.000 0.991 8 V HN 0.372 nan 8.190 nan 0.000 0.437 9 V N 4.298 124.218 119.914 0.011 0.000 2.318 9 V HA 0.787 4.907 4.120 -0.000 0.000 0.271 9 V C 0.706 176.830 176.094 0.050 0.000 1.030 9 V CA 0.371 62.699 62.300 0.047 0.000 0.844 9 V CB 0.722 32.657 31.823 0.188 0.000 1.015 9 V HN 1.244 nan 8.190 nan 0.000 0.460 10 G N 4.448 113.256 108.800 0.013 0.000 2.826 10 G HA2 0.172 4.132 3.960 -0.000 0.000 0.623 10 G HA3 0.172 4.132 3.960 -0.000 0.000 0.623 10 G C -0.097 174.826 174.900 0.038 0.000 1.127 10 G CA -0.325 44.803 45.100 0.046 0.000 1.165 10 G HN 1.406 nan 8.290 nan 0.000 0.504 11 A N 1.446 124.281 122.820 0.025 0.000 3.260 11 A HA 0.770 5.090 4.320 -0.000 0.000 0.268 11 A C 1.365 178.966 177.584 0.028 0.000 1.491 11 A CA 1.139 53.179 52.037 0.006 0.000 1.181 11 A CB -0.209 18.777 19.000 -0.023 0.000 1.137 11 A HN 1.881 nan 8.150 nan 0.000 0.642 12 G N -0.367 108.464 108.800 0.053 0.000 3.075 12 G HA2 0.356 4.316 3.960 -0.000 0.000 0.156 12 G HA3 0.356 4.316 3.960 -0.000 0.000 0.156 12 G C 1.207 176.084 174.900 -0.037 0.000 1.403 12 G CA 0.614 45.728 45.100 0.023 0.000 1.033 12 G HN 0.328 nan 8.290 nan 0.000 0.589 13 S N 0.132 115.850 115.700 0.030 0.000 2.359 13 S HA -0.172 4.298 4.470 -0.000 0.000 0.223 13 S C 2.433 176.948 174.600 -0.141 0.000 1.039 13 S CA 1.860 60.074 58.200 0.024 0.000 1.042 13 S CB -0.277 62.982 63.200 0.098 0.000 0.915 13 S HN 0.337 nan 8.310 nan 0.000 0.439 14 M N 0.789 120.277 119.600 -0.187 0.000 2.216 14 M HA 0.154 4.634 4.480 -0.000 0.000 0.264 14 M C 2.601 178.815 176.300 -0.143 0.000 1.080 14 M CA 1.358 56.519 55.300 -0.232 0.000 1.153 14 M CB -2.160 30.283 32.600 -0.262 0.000 1.356 14 M HN 0.422 nan 8.290 nan 0.000 0.432 15 G N 0.299 109.054 108.800 -0.076 0.000 2.421 15 G HA2 -0.241 3.719 3.960 -0.000 0.000 0.216 15 G HA3 -0.241 3.719 3.960 -0.000 0.000 0.216 15 G C 1.583 176.434 174.900 -0.083 0.000 1.171 15 G CA 0.988 46.052 45.100 -0.060 0.000 0.775 15 G HN 0.314 nan 8.290 nan 0.000 0.543 16 M N 1.342 120.900 119.600 -0.070 0.000 2.229 16 M HA 0.248 4.728 4.480 -0.000 0.000 0.264 16 M C 2.643 178.843 176.300 -0.167 0.000 1.063 16 M CA 1.278 56.544 55.300 -0.056 0.000 1.114 16 M CB -0.381 32.225 32.600 0.010 0.000 1.387 16 M HN 0.239 nan 8.290 nan 0.000 0.420 17 A N -0.504 122.141 122.820 -0.292 0.000 1.898 17 A HA 0.051 4.371 4.320 -0.000 0.000 0.216 17 A C 2.339 179.678 177.584 -0.409 0.000 1.181 17 A CA 1.874 53.493 52.037 -0.697 0.000 0.620 17 A CB -1.325 17.356 19.000 -0.532 0.000 0.819 17 A HN 0.568 nan 8.150 nan 0.000 0.442 18 A N -0.399 122.277 122.820 -0.239 0.000 1.902 18 A HA 0.120 4.440 4.320 -0.000 0.000 0.217 18 A C 2.430 179.938 177.584 -0.127 0.000 1.181 18 A CA 1.939 53.881 52.037 -0.159 0.000 0.623 18 A CB -1.440 17.491 19.000 -0.116 0.000 0.818 18 A HN 0.739 nan 8.150 nan 0.000 0.443 19 G N -1.423 107.311 108.800 -0.110 0.000 2.440 19 G HA2 -0.310 3.650 3.960 -0.000 0.000 0.218 19 G HA3 -0.310 3.650 3.960 -0.000 0.000 0.218 19 G C 1.566 176.432 174.900 -0.057 0.000 1.154 19 G CA 1.368 46.421 45.100 -0.077 0.000 0.767 19 G HN 0.677 nan 8.290 nan 0.000 0.552 20 Y N 0.949 121.128 120.300 -0.203 0.000 2.181 20 Y HA -0.129 4.421 4.550 0.000 0.000 0.288 20 Y C 2.958 178.769 175.900 -0.148 0.000 1.146 20 Y CA 2.152 60.153 58.100 -0.166 0.000 1.164 20 Y CB -0.114 38.182 38.460 -0.274 0.000 0.982 20 Y HN 0.141 nan 8.280 nan 0.000 0.515 21 Q N 0.503 120.176 119.800 -0.211 0.000 2.084 21 Q HA -0.156 4.184 4.340 -0.000 0.000 0.202 21 Q C 2.416 178.284 176.000 -0.220 0.000 0.978 21 Q CA 1.874 57.527 55.803 -0.250 0.000 0.844 21 Q CB -0.448 28.217 28.738 -0.121 0.000 0.898 21 Q HN 0.585 nan 8.270 nan 0.000 0.426 22 L N -0.125 121.004 121.223 -0.157 0.000 2.044 22 L HA -0.109 4.231 4.340 -0.000 0.000 0.205 22 L C 2.506 179.307 176.870 -0.115 0.000 1.075 22 L CA 1.026 55.800 54.840 -0.110 0.000 0.747 22 L CB -0.690 41.323 42.059 -0.076 0.000 0.903 22 L HN 0.095 nan 8.230 nan 0.000 0.435 23 A N -0.038 122.704 122.820 -0.129 0.000 1.940 23 A HA -0.251 4.069 4.320 -0.000 0.000 0.219 23 A C 2.320 179.820 177.584 -0.141 0.000 1.176 23 A CA 1.778 53.752 52.037 -0.104 0.000 0.631 23 A CB -0.443 18.509 19.000 -0.079 0.000 0.814 23 A HN 0.296 nan 8.150 nan 0.000 0.446 24 K N -0.727 119.520 120.400 -0.255 0.000 2.209 24 K HA -0.133 4.187 4.320 -0.000 0.000 0.204 24 K C 1.564 178.080 176.600 -0.141 0.000 1.048 24 K CA 1.456 57.592 56.287 -0.251 0.000 0.940 24 K CB -0.083 32.166 32.500 -0.417 0.000 0.729 24 K HN 0.634 nan 8.250 nan 0.000 0.451 25 Q N -0.974 118.755 119.800 -0.118 0.000 2.246 25 Q HA 0.109 4.449 4.340 -0.000 0.000 0.202 25 Q C 0.474 176.447 176.000 -0.044 0.000 0.883 25 Q CA 0.286 56.047 55.803 -0.070 0.000 0.952 25 Q CB 1.138 29.838 28.738 -0.062 0.000 1.078 25 Q HN 0.446 nan 8.270 nan 0.000 0.493 26 G N 0.761 109.535 108.800 -0.043 0.000 2.153 26 G HA2 -0.258 3.702 3.960 -0.000 0.000 0.252 26 G HA3 -0.258 3.702 3.960 -0.000 0.000 0.252 26 G C 0.149 175.046 174.900 -0.004 0.000 0.994 26 G CA 0.062 45.151 45.100 -0.019 0.000 0.698 26 G HN 0.256 nan 8.290 nan 0.000 0.521 27 V N 1.199 121.107 119.914 -0.011 0.000 2.427 27 V HA 0.233 4.353 4.120 -0.000 0.000 0.268 27 V C 1.186 177.300 176.094 0.033 0.000 1.046 27 V CA -0.186 62.120 62.300 0.009 0.000 0.970 27 V CB 1.438 33.257 31.823 -0.005 0.000 1.001 27 V HN 0.420 nan 8.190 nan 0.000 0.476 28 K N 4.084 124.525 120.400 0.070 0.000 2.402 28 K HA 0.113 4.433 4.320 -0.000 0.000 0.279 28 K C -0.173 176.543 176.600 0.193 0.000 1.082 28 K CA 0.300 56.671 56.287 0.140 0.000 1.080 28 K CB 0.044 32.628 32.500 0.140 0.000 0.899 28 K HN 0.808 nan 8.250 nan 0.000 0.469 29 T N 4.699 119.333 114.554 0.133 0.000 2.863 29 T HA 0.393 4.743 4.350 -0.000 0.000 0.285 29 T C -1.254 173.288 174.700 -0.262 0.000 1.009 29 T CA -0.784 61.301 62.100 -0.025 0.000 0.989 29 T CB 1.320 70.150 68.868 -0.064 0.000 1.004 29 T HN 0.483 nan 8.240 nan 0.000 0.455 30 L N 3.370 124.230 121.223 -0.606 0.000 2.356 30 L HA 0.708 5.048 4.340 -0.000 0.000 0.277 30 L C -1.809 174.768 176.870 -0.488 0.000 0.996 30 L CA -0.624 53.682 54.840 -0.889 0.000 0.822 30 L CB 0.955 41.962 42.059 -1.754 0.000 1.256 30 L HN 0.553 nan 8.230 nan 0.000 0.413 31 L N 5.987 126.998 121.223 -0.354 0.000 2.305 31 L HA 0.659 4.999 4.340 -0.000 0.000 0.284 31 L C -0.727 176.002 176.870 -0.235 0.000 1.013 31 L CA -0.500 54.202 54.840 -0.231 0.000 0.819 31 L CB 1.915 43.886 42.059 -0.146 0.000 1.227 31 L HN 0.336 nan 8.230 nan 0.000 0.417 32 V N 1.913 121.704 119.914 -0.205 0.000 2.459 32 V HA 0.503 4.623 4.120 -0.000 0.000 0.295 32 V C -0.826 175.181 176.094 -0.144 0.000 1.029 32 V CA -0.497 61.685 62.300 -0.197 0.000 0.874 32 V CB 1.900 33.602 31.823 -0.202 0.000 0.985 32 V HN 0.711 nan 8.190 nan 0.000 0.438 33 D N 2.312 122.616 120.400 -0.161 0.000 2.819 33 D HA 0.666 5.306 4.640 -0.000 0.000 0.232 33 D C 0.716 176.843 176.300 -0.288 0.000 1.160 33 D CA -0.085 53.819 54.000 -0.161 0.000 0.858 33 D CB 2.328 43.085 40.800 -0.071 0.000 1.610 33 D HN 0.555 nan 8.370 nan 0.000 0.481 34 A N 2.344 124.908 122.820 -0.428 0.000 2.070 34 A HA 0.059 4.379 4.320 -0.000 0.000 0.220 34 A C 0.252 177.214 177.584 -1.037 0.000 1.159 34 A CA 1.204 52.784 52.037 -0.762 0.000 0.656 34 A CB -0.345 18.011 19.000 -1.074 0.000 0.800 34 A HN 0.469 nan 8.150 nan 0.000 0.453 35 F N -2.141 117.559 119.950 -0.417 0.000 3.145 35 F HA 0.522 5.049 4.527 0.000 0.000 0.324 35 F C -0.255 175.186 175.800 -0.599 0.000 1.467 35 F CA -1.019 56.657 58.000 -0.540 0.000 1.048 35 F CB 0.420 38.925 39.000 -0.826 0.000 1.698 35 F HN -0.114 nan 8.300 nan 0.000 0.427 36 D N 0.690 121.003 120.400 -0.145 0.000 2.378 36 D HA 0.372 5.012 4.640 -0.000 0.000 0.265 36 D C -2.867 173.539 176.300 0.178 0.000 1.229 36 D CA -2.285 51.660 54.000 -0.092 0.000 0.914 36 D CB 0.853 41.579 40.800 -0.124 0.000 1.140 36 D HN -0.101 nan 8.370 nan 0.000 0.516 37 P HA 0.179 nan 4.420 nan 0.000 0.268 37 P C -2.460 174.871 177.300 0.051 0.000 1.204 37 P CA -0.866 62.340 63.100 0.176 0.000 0.768 37 P CB 0.261 32.007 31.700 0.077 0.000 0.842 38 P HA 0.214 nan 4.420 nan 0.000 0.282 38 P C -0.960 176.440 177.300 0.166 0.000 1.249 38 P CA -0.024 63.095 63.100 0.030 0.000 0.806 38 P CB 0.843 32.520 31.700 -0.038 0.000 0.984 39 H N -2.215 117.050 119.070 0.326 0.000 2.960 39 H HA 0.588 5.144 4.556 -0.000 0.000 0.303 39 H C 0.310 175.505 175.328 -0.222 0.000 1.412 39 H CA -0.670 55.384 56.048 0.010 0.000 1.227 39 H CB 0.143 29.875 29.762 -0.049 0.000 1.912 39 H HN 0.276 nan 8.280 nan 0.000 0.583 40 T N -2.902 111.515 114.554 -0.228 0.000 3.176 40 T HA 0.247 4.597 4.350 -0.000 0.000 0.263 40 T C -0.031 174.244 174.700 -0.708 0.000 1.021 40 T CA -0.090 61.517 62.100 -0.822 0.000 0.905 40 T CB -1.003 67.500 68.868 -0.608 0.000 1.057 40 T HN 0.652 nan 8.240 nan 0.000 0.558 41 N N 0.138 118.730 118.700 -0.180 0.000 2.282 41 N HA 0.308 5.048 4.740 -0.000 0.000 0.185 41 N C 1.329 176.992 175.510 0.255 0.000 1.099 41 N CA -0.050 52.912 53.050 -0.146 0.000 0.878 41 N CB 0.511 38.465 38.487 -0.888 0.000 0.993 41 N HN 0.494 nan 8.380 nan 0.000 0.481 42 G N -0.397 108.556 108.800 0.256 0.000 3.075 42 G HA2 0.179 4.139 3.960 -0.000 0.000 0.156 42 G HA3 0.179 4.139 3.960 -0.000 0.000 0.156 42 G C 0.252 175.245 174.900 0.154 0.000 1.403 42 G CA -0.256 45.033 45.100 0.314 0.000 1.033 42 G HN 0.057 nan 8.290 nan 0.000 0.589 43 S N -0.102 115.643 115.700 0.075 0.000 2.593 43 S HA 0.149 4.619 4.470 -0.000 0.000 0.236 43 S C 0.985 175.586 174.600 0.002 0.000 0.991 43 S CA -0.240 58.000 58.200 0.067 0.000 0.963 43 S CB -0.105 63.195 63.200 0.167 0.000 0.865 43 S HN 0.717 nan 8.310 nan 0.000 0.488 44 H N 0.419 119.510 119.070 0.035 0.000 2.755 44 H HA 0.254 4.810 4.556 -0.000 0.000 0.273 44 H C 0.555 175.781 175.328 -0.171 0.000 1.055 44 H CA -0.358 55.621 56.048 -0.115 0.000 1.191 44 H CB -0.142 29.585 29.762 -0.058 0.000 1.536 44 H HN 0.488 nan 8.280 nan 0.000 0.529 45 H N 0.056 118.988 119.070 -0.230 0.000 2.417 45 H HA 0.413 4.969 4.556 -0.000 0.000 0.325 45 H C 1.019 176.284 175.328 -0.106 0.000 1.549 45 H CA 0.049 56.011 56.048 -0.144 0.000 1.476 45 H CB 0.488 30.165 29.762 -0.142 0.000 1.732 45 H HN 0.222 nan 8.280 nan 0.000 0.695 46 G N -0.534 108.256 108.800 -0.018 0.000 2.176 46 G HA2 -0.329 3.631 3.960 -0.000 0.000 0.232 46 G HA3 -0.329 3.631 3.960 -0.000 0.000 0.232 46 G C 0.306 175.203 174.900 -0.005 0.000 0.986 46 G CA 1.182 46.270 45.100 -0.021 0.000 0.643 46 G HN 0.992 nan 8.290 nan 0.000 0.522 47 D N -1.529 118.841 120.400 -0.050 0.000 3.322 47 D HA -0.228 4.412 4.640 -0.000 0.000 0.190 47 D C 0.945 177.124 176.300 -0.201 0.000 1.485 47 D CA 3.900 57.867 54.000 -0.056 0.000 2.184 47 D CB -1.381 39.450 40.800 0.051 0.000 1.315 47 D HN 1.592 nan 8.370 nan 0.000 0.435 48 T N -1.769 112.546 114.554 -0.399 0.000 2.908 48 T HA 0.850 5.200 4.350 -0.000 0.000 0.290 48 T C -0.547 173.780 174.700 -0.621 0.000 1.034 48 T CA -1.035 60.651 62.100 -0.690 0.000 1.010 48 T CB 2.497 70.774 68.868 -0.985 0.000 1.068 48 T HN 0.195 nan 8.240 nan 0.000 0.481 49 R N 1.194 121.477 120.500 -0.360 0.000 2.651 49 R HA 0.503 4.843 4.340 -0.000 0.000 0.278 49 R C -0.910 175.495 176.300 0.176 0.000 1.010 49 R CA -0.742 55.340 56.100 -0.029 0.000 0.896 49 R CB 2.180 32.334 30.300 -0.242 0.000 1.211 49 R HN 0.745 nan 8.270 nan 0.000 0.456 50 I N 3.185 123.859 120.570 0.174 0.000 2.428 50 I HA 0.361 4.531 4.170 -0.000 0.000 0.289 50 I C 0.463 176.565 176.117 -0.025 0.000 1.019 50 I CA -0.507 60.781 61.300 -0.020 0.000 1.351 50 I CB 1.162 39.016 38.000 -0.243 0.000 1.412 50 I HN 0.420 nan 8.210 nan 0.000 0.513 51 I N 6.738 127.293 120.570 -0.024 0.000 2.436 51 I HA 0.464 4.634 4.170 -0.000 0.000 0.289 51 I C -0.718 175.345 176.117 -0.090 0.000 1.010 51 I CA -0.409 60.869 61.300 -0.037 0.000 1.098 51 I CB 0.787 38.793 38.000 0.009 0.000 1.266 51 I HN 0.610 nan 8.210 nan 0.000 0.434 52 R N 4.884 125.344 120.500 -0.066 0.000 2.854 52 R HA 0.522 4.862 4.340 -0.000 0.000 0.271 52 R C -0.392 175.922 176.300 0.024 0.000 0.996 52 R CA -0.575 55.467 56.100 -0.097 0.000 0.961 52 R CB 1.859 32.200 30.300 0.068 0.000 1.182 52 R HN 0.731 nan 8.270 nan 0.000 0.479 53 H N -0.035 119.077 119.070 0.070 0.000 2.373 53 H HA 0.268 4.824 4.556 -0.000 0.000 0.290 53 H C 0.167 175.554 175.328 0.098 0.000 0.989 53 H CA -0.034 56.050 56.048 0.059 0.000 1.250 53 H CB 0.447 30.229 29.762 0.034 0.000 1.477 53 H HN 0.547 nan 8.280 nan 0.000 0.551 54 A N 1.683 124.609 122.820 0.178 0.000 2.489 54 A HA 0.021 4.341 4.320 -0.000 0.000 0.289 54 A C -1.038 176.630 177.584 0.139 0.000 1.216 54 A CA 0.249 52.352 52.037 0.110 0.000 0.883 54 A CB -1.389 17.635 19.000 0.041 0.000 1.110 54 A HN 0.464 nan 8.150 nan 0.000 0.523 55 Y N 2.295 122.601 120.300 0.010 0.000 2.436 55 Y HA 0.320 4.870 4.550 -0.000 0.000 0.343 55 Y C 1.562 177.436 175.900 -0.043 0.000 1.008 55 Y CA 0.160 58.274 58.100 0.024 0.000 1.241 55 Y CB 1.176 39.724 38.460 0.146 0.000 1.153 55 Y HN 0.726 nan 8.280 nan 0.000 0.521 56 G N 3.064 111.605 108.800 -0.431 0.000 2.443 56 G HA2 -0.207 3.753 3.960 -0.000 0.000 0.219 56 G HA3 -0.207 3.753 3.960 -0.000 0.000 0.219 56 G C 1.042 175.833 174.900 -0.182 0.000 1.131 56 G CA 0.462 45.266 45.100 -0.494 0.000 0.775 56 G HN 0.631 nan 8.290 nan 0.000 0.547 57 E N -0.293 119.706 120.200 -0.335 0.000 2.478 57 E HA 0.357 4.707 4.350 -0.000 0.000 0.198 57 E C 0.964 177.646 176.600 0.136 0.000 1.046 57 E CA 0.710 56.994 56.400 -0.193 0.000 0.870 57 E CB 0.254 29.633 29.700 -0.536 0.000 0.818 57 E HN 0.418 nan 8.360 nan 0.000 0.527 58 G N 0.293 109.222 108.800 0.215 0.000 2.249 58 G HA2 -0.042 3.918 3.960 -0.000 0.000 0.252 58 G HA3 -0.042 3.918 3.960 -0.000 0.000 0.252 58 G C 0.004 175.141 174.900 0.394 0.000 1.697 58 G CA -0.488 44.810 45.100 0.329 0.000 0.916 58 G HN 0.114 nan 8.290 nan 0.000 0.725 59 R N 0.462 121.099 120.500 0.228 0.000 2.241 59 R HA -0.052 4.288 4.340 -0.000 0.000 0.224 59 R C 1.154 177.544 176.300 0.151 0.000 1.101 59 R CA 1.822 58.038 56.100 0.194 0.000 0.995 59 R CB -0.036 30.396 30.300 0.220 0.000 0.870 59 R HN 0.439 nan 8.270 nan 0.000 0.463 60 E N 0.516 120.780 120.200 0.107 0.000 2.338 60 E HA -0.117 4.233 4.350 -0.000 0.000 0.197 60 E C 0.869 177.400 176.600 -0.116 0.000 1.007 60 E CA 0.935 57.299 56.400 -0.060 0.000 0.849 60 E CB -0.396 29.146 29.700 -0.263 0.000 0.774 60 E HN 0.528 nan 8.360 nan 0.000 0.506 61 Y N -0.280 120.014 120.300 -0.011 0.000 2.475 61 Y HA -0.070 4.480 4.550 0.000 0.000 0.289 61 Y C 2.044 177.961 175.900 0.029 0.000 1.121 61 Y CA 0.186 58.267 58.100 -0.033 0.000 1.257 61 Y CB -0.042 38.375 38.460 -0.070 0.000 1.026 61 Y HN -0.103 nan 8.280 nan 0.000 0.555 62 V N 1.202 121.169 119.914 0.088 0.000 2.250 62 V HA -0.315 3.805 4.120 -0.000 0.000 0.250 62 V C -0.304 175.806 176.094 0.027 0.000 1.060 62 V CA 2.347 64.614 62.300 -0.056 0.000 1.030 62 V CB -1.863 29.591 31.823 -0.615 0.000 0.643 62 V HN 0.297 nan 8.190 nan 0.000 0.445 63 P HA -0.167 nan 4.420 nan 0.000 0.216 63 P C 1.903 179.290 177.300 0.145 0.000 1.153 63 P CA 1.298 64.460 63.100 0.102 0.000 0.858 63 P CB -0.098 31.667 31.700 0.108 0.000 0.789 64 L N -0.788 120.547 121.223 0.187 0.000 2.156 64 L HA 0.000 4.340 4.340 -0.000 0.000 0.208 64 L C 2.176 179.232 176.870 0.310 0.000 1.095 64 L CA 1.700 56.678 54.840 0.229 0.000 0.770 64 L CB -1.451 40.721 42.059 0.188 0.000 0.914 64 L HN -0.136 nan 8.230 nan 0.000 0.439 65 A N -0.659 122.385 122.820 0.373 0.000 1.898 65 A HA -0.115 4.205 4.320 -0.000 0.000 0.216 65 A C 2.210 179.803 177.584 0.014 0.000 1.181 65 A CA 1.710 53.858 52.037 0.185 0.000 0.620 65 A CB -0.716 18.364 19.000 0.134 0.000 0.819 65 A HN 0.459 nan 8.150 nan 0.000 0.442 66 L N -1.137 120.070 121.223 -0.027 0.000 2.056 66 L HA -0.146 4.194 4.340 -0.000 0.000 0.207 66 L C 2.751 179.583 176.870 -0.063 0.000 1.078 66 L CA 1.615 56.375 54.840 -0.134 0.000 0.749 66 L CB -0.483 41.523 42.059 -0.090 0.000 0.901 66 L HN 0.372 nan 8.230 nan 0.000 0.433 67 R N 0.468 120.974 120.500 0.011 0.000 2.092 67 R HA -0.091 4.249 4.340 -0.000 0.000 0.231 67 R C 2.277 178.530 176.300 -0.079 0.000 1.119 67 R CA 1.855 57.968 56.100 0.021 0.000 0.970 67 R CB -0.688 29.698 30.300 0.144 0.000 0.864 67 R HN 0.141 nan 8.270 nan 0.000 0.440 68 S N 0.434 116.068 115.700 -0.110 0.000 2.382 68 S HA -0.170 4.300 4.470 -0.000 0.000 0.228 68 S C 1.683 176.054 174.600 -0.382 0.000 1.027 68 S CA 1.342 59.356 58.200 -0.310 0.000 0.991 68 S CB -0.340 62.759 63.200 -0.169 0.000 0.823 68 S HN 0.387 nan 8.310 nan 0.000 0.469 69 Q N 1.645 121.361 119.800 -0.139 0.000 2.050 69 Q HA -0.135 4.205 4.340 -0.000 0.000 0.202 69 Q C 1.791 177.697 176.000 -0.157 0.000 0.980 69 Q CA 1.763 57.489 55.803 -0.128 0.000 0.840 69 Q CB -0.372 28.271 28.738 -0.158 0.000 0.898 69 Q HN 0.624 nan 8.270 nan 0.000 0.424 70 E N -0.160 120.013 120.200 -0.046 0.000 2.085 70 E HA -0.198 4.152 4.350 -0.000 0.000 0.194 70 E C 2.066 178.678 176.600 0.020 0.000 0.994 70 E CA 1.384 57.826 56.400 0.071 0.000 0.801 70 E CB -0.269 29.454 29.700 0.038 0.000 0.743 70 E HN 0.375 nan 8.360 nan 0.000 0.453 71 L N -0.626 120.515 121.223 -0.137 0.000 2.141 71 L HA -0.136 4.204 4.340 -0.000 0.000 0.209 71 L C 2.222 178.978 176.870 -0.190 0.000 1.094 71 L CA 1.070 55.791 54.840 -0.199 0.000 0.763 71 L CB -0.361 41.475 42.059 -0.372 0.000 0.908 71 L HN 0.269 nan 8.230 nan 0.000 0.437 72 W N -1.487 119.722 121.300 -0.151 0.000 2.388 72 W HA -0.192 4.468 4.660 0.000 0.000 0.294 72 W C 2.422 178.838 176.519 -0.171 0.000 1.212 72 W CA 0.005 57.212 57.345 -0.230 0.000 1.271 72 W CB -0.269 28.956 29.460 -0.393 0.000 1.126 72 W HN 0.039 nan 8.180 nan 0.000 0.535 73 Y N 0.773 121.135 120.300 0.104 0.000 2.242 73 Y HA -0.197 4.353 4.550 -0.000 0.000 0.291 73 Y C 2.227 178.173 175.900 0.076 0.000 1.137 73 Y CA 1.273 59.415 58.100 0.069 0.000 1.181 73 Y CB -1.005 37.469 38.460 0.024 0.000 0.989 73 Y HN 0.076 nan 8.280 nan 0.000 0.527 74 E N -0.552 119.775 120.200 0.211 0.000 2.077 74 E HA -0.214 4.136 4.350 -0.000 0.000 0.193 74 E C 2.097 178.775 176.600 0.131 0.000 0.989 74 E CA 1.171 57.661 56.400 0.150 0.000 0.800 74 E CB -0.412 29.360 29.700 0.121 0.000 0.746 74 E HN 0.263 nan 8.360 nan 0.000 0.452 75 L N 1.670 122.950 121.223 0.095 0.000 2.046 75 L HA -0.206 4.134 4.340 -0.000 0.000 0.208 75 L C 2.235 179.146 176.870 0.068 0.000 1.077 75 L CA 1.868 56.721 54.840 0.022 0.000 0.747 75 L CB -0.385 41.620 42.059 -0.091 0.000 0.896 75 L HN -0.001 nan 8.230 nan 0.000 0.432 76 E N 0.008 120.288 120.200 0.132 0.000 2.097 76 E HA -0.265 4.085 4.350 -0.000 0.000 0.196 76 E C 2.077 178.751 176.600 0.123 0.000 1.000 76 E CA 1.828 58.315 56.400 0.146 0.000 0.804 76 E CB -0.110 29.730 29.700 0.233 0.000 0.740 76 E HN 0.502 nan 8.360 nan 0.000 0.454 77 K N -0.236 120.242 120.400 0.130 0.000 2.365 77 K HA -0.043 4.277 4.320 -0.000 0.000 0.199 77 K C 1.725 178.384 176.600 0.099 0.000 1.045 77 K CA 1.058 57.410 56.287 0.108 0.000 0.962 77 K CB 0.095 32.658 32.500 0.105 0.000 0.759 77 K HN 0.222 nan 8.250 nan 0.000 0.469 78 E N -0.034 120.228 120.200 0.104 0.000 2.400 78 E HA -0.005 4.345 4.350 -0.000 0.000 0.195 78 E C 0.444 177.112 176.600 0.113 0.000 1.012 78 E CA 0.332 56.801 56.400 0.115 0.000 0.875 78 E CB 0.713 30.502 29.700 0.149 0.000 0.859 78 E HN 0.007 nan 8.360 nan 0.000 0.498 79 T N -1.007 113.603 114.554 0.094 0.000 2.907 79 T HA 0.113 4.463 4.350 -0.000 0.000 0.290 79 T C 0.482 175.222 174.700 0.066 0.000 1.066 79 T CA -0.799 61.361 62.100 0.101 0.000 1.012 79 T CB 1.163 70.080 68.868 0.082 0.000 1.184 79 T HN 0.173 nan 8.240 nan 0.000 0.522 80 H N 0.591 119.589 119.070 -0.120 0.000 2.551 80 H HA 0.192 4.748 4.556 -0.000 0.000 0.266 80 H C 0.225 175.449 175.328 -0.173 0.000 0.964 80 H CA 0.041 55.994 56.048 -0.157 0.000 1.180 80 H CB -0.430 29.206 29.762 -0.209 0.000 1.408 80 H HN 0.456 nan 8.280 nan 0.000 0.563 81 H N 1.791 120.561 119.070 -0.499 0.000 2.732 81 H HA 0.161 4.717 4.556 -0.000 0.000 0.351 81 H C 0.113 175.317 175.328 -0.207 0.000 1.090 81 H CA -0.198 55.611 56.048 -0.399 0.000 1.431 81 H CB 1.531 31.072 29.762 -0.368 0.000 1.447 81 H HN 0.104 nan 8.280 nan 0.000 0.582 82 K N 2.483 122.827 120.400 -0.094 0.000 2.368 82 K HA 0.054 4.374 4.320 -0.000 0.000 0.282 82 K C 0.494 177.082 176.600 -0.021 0.000 1.035 82 K CA -0.071 56.142 56.287 -0.123 0.000 0.973 82 K CB 0.207 32.491 32.500 -0.359 0.000 0.957 82 K HN 0.400 nan 8.250 nan 0.000 0.474 83 I N 3.281 123.910 120.570 0.099 0.000 3.136 83 I HA 0.216 4.386 4.170 -0.000 0.000 0.262 83 I C 0.148 176.413 176.117 0.247 0.000 1.132 83 I CA 0.387 61.772 61.300 0.141 0.000 1.450 83 I CB -0.470 37.593 38.000 0.105 0.000 1.315 83 I HN 0.566 nan 8.210 nan 0.000 0.460 84 F N 0.828 120.830 119.950 0.086 0.000 2.581 84 F HA 0.548 5.075 4.527 0.000 0.000 0.311 84 F C -0.927 174.950 175.800 0.129 0.000 1.113 84 F CA -0.279 57.732 58.000 0.018 0.000 0.935 84 F CB 1.930 40.869 39.000 -0.103 0.000 1.232 84 F HN -0.298 nan 8.300 nan 0.000 0.445 85 T N 5.133 119.239 114.554 -0.747 0.000 2.841 85 T HA 0.244 4.594 4.350 -0.000 0.000 0.285 85 T C -0.737 173.389 174.700 -0.957 0.000 0.991 85 T CA -0.802 61.001 62.100 -0.495 0.000 0.966 85 T CB 1.483 70.310 68.868 -0.068 0.000 0.962 85 T HN 0.574 nan 8.240 nan 0.000 0.438 86 K N 2.968 123.059 120.400 -0.516 0.000 2.187 86 K HA 0.114 4.434 4.320 -0.000 0.000 0.242 86 K C 1.499 178.103 176.600 0.007 0.000 1.179 86 K CA -0.149 56.008 56.287 -0.217 0.000 1.097 86 K CB -0.237 32.397 32.500 0.223 0.000 1.634 86 K HN 0.778 nan 8.250 nan 0.000 0.335 87 T N -0.604 113.947 114.554 -0.006 0.000 3.023 87 T HA 0.119 4.469 4.350 -0.000 0.000 0.266 87 T C 0.939 175.751 174.700 0.187 0.000 1.093 87 T CA 0.328 62.510 62.100 0.137 0.000 1.129 87 T CB -0.211 68.754 68.868 0.162 0.000 0.899 87 T HN 0.589 nan 8.240 nan 0.000 0.491 88 G N -0.045 108.807 108.800 0.087 0.000 2.712 88 G HA2 0.078 4.038 3.960 -0.000 0.000 0.686 88 G HA3 0.078 4.038 3.960 -0.000 0.000 0.686 88 G C -0.962 173.914 174.900 -0.040 0.000 1.321 88 G CA -0.600 44.473 45.100 -0.044 0.000 0.813 88 G HN 0.879 nan 8.290 nan 0.000 0.599 89 V N 1.535 121.308 119.914 -0.234 0.000 2.577 89 V HA 0.655 4.775 4.120 -0.000 0.000 0.303 89 V C 0.054 176.139 176.094 -0.014 0.000 1.042 89 V CA -0.713 61.526 62.300 -0.101 0.000 0.872 89 V CB 1.559 33.295 31.823 -0.144 0.000 0.998 89 V HN 1.144 nan 8.190 nan 0.000 0.423 90 L N 6.365 127.640 121.223 0.087 0.000 2.295 90 L HA 0.774 5.114 4.340 -0.000 0.000 0.285 90 L C -0.600 176.294 176.870 0.040 0.000 1.035 90 L CA 0.144 55.045 54.840 0.101 0.000 0.806 90 L CB 1.674 43.594 42.059 -0.232 0.000 1.214 90 L HN 0.452 nan 8.230 nan 0.000 0.426 91 V N 6.501 126.462 119.914 0.079 0.000 2.531 91 V HA 0.609 4.729 4.120 -0.000 0.000 0.301 91 V C -0.574 175.611 176.094 0.152 0.000 1.034 91 V CA -0.394 61.938 62.300 0.053 0.000 0.865 91 V CB 1.172 33.000 31.823 0.008 0.000 0.995 91 V HN 0.715 nan 8.190 nan 0.000 0.424 92 F N 2.252 122.287 119.950 0.141 0.000 2.685 92 F HA 1.066 5.593 4.527 -0.000 0.000 0.315 92 F C -0.016 175.848 175.800 0.106 0.000 1.126 92 F CA -1.034 57.041 58.000 0.125 0.000 0.950 92 F CB 1.668 40.760 39.000 0.154 0.000 1.360 92 F HN 0.810 nan 8.300 nan 0.000 0.469 93 G N -0.313 108.739 108.800 0.420 0.000 2.349 93 G HA2 0.511 4.471 3.960 -0.000 0.000 0.294 93 G HA3 0.511 4.471 3.960 -0.000 0.000 0.294 93 G C -3.665 170.799 174.900 -0.726 0.000 1.380 93 G CA -1.288 43.776 45.100 -0.060 0.000 0.811 93 G HN 0.482 nan 8.290 nan 0.000 0.519 94 P HA 0.214 nan 4.420 nan 0.000 0.267 94 P C -0.216 176.920 177.300 -0.273 0.000 1.209 94 P CA 0.076 62.701 63.100 -0.792 0.000 0.763 94 P CB 0.434 31.887 31.700 -0.412 0.000 0.816 95 K N 2.669 122.990 120.400 -0.132 0.000 2.491 95 K HA 0.107 4.427 4.320 -0.000 0.000 0.279 95 K C 1.457 178.041 176.600 -0.027 0.000 1.026 95 K CA 1.178 57.443 56.287 -0.037 0.000 1.070 95 K CB -0.543 31.964 32.500 0.012 0.000 0.887 95 K HN 0.824 nan 8.250 nan 0.000 0.481 96 G N 2.934 111.725 108.800 -0.015 0.000 2.175 96 G HA2 -0.325 3.635 3.960 -0.000 0.000 0.265 96 G HA3 -0.325 3.635 3.960 -0.000 0.000 0.265 96 G C 0.207 175.103 174.900 -0.007 0.000 0.979 96 G CA 0.670 45.767 45.100 -0.005 0.000 0.663 96 G HN 0.772 nan 8.290 nan 0.000 0.533 97 E N -0.425 119.761 120.200 -0.023 0.000 2.789 97 E HA 0.383 4.733 4.350 -0.000 0.000 0.208 97 E C -0.045 176.550 176.600 -0.007 0.000 0.988 97 E CA 0.367 56.759 56.400 -0.014 0.000 1.092 97 E CB 1.005 30.693 29.700 -0.019 0.000 1.066 97 E HN 0.236 nan 8.360 nan 0.000 0.465 98 S N 0.030 115.731 115.700 0.001 0.000 2.775 98 S HA 0.458 4.928 4.470 -0.000 0.000 0.277 98 S C 0.517 175.143 174.600 0.044 0.000 1.156 98 S CA -0.251 57.969 58.200 0.034 0.000 1.081 98 S CB 1.057 64.282 63.200 0.042 0.000 1.054 98 S HN 0.233 nan 8.310 nan 0.000 0.482 99 A N 4.356 127.210 122.820 0.055 0.000 1.972 99 A HA 0.055 4.375 4.320 -0.000 0.000 0.219 99 A C 1.588 179.207 177.584 0.059 0.000 1.169 99 A CA 1.331 53.395 52.037 0.046 0.000 0.635 99 A CB -0.716 18.311 19.000 0.045 0.000 0.810 99 A HN 0.909 nan 8.150 nan 0.000 0.446 100 F N 0.743 120.660 119.950 -0.056 0.000 2.075 100 F HA -0.146 4.381 4.527 -0.000 0.000 0.297 100 F C 2.277 178.039 175.800 -0.063 0.000 1.113 100 F CA 1.946 59.895 58.000 -0.084 0.000 1.218 100 F CB -0.529 38.409 39.000 -0.103 0.000 0.984 100 F HN 0.025 nan 8.300 nan 0.000 0.472 101 V N 0.682 120.544 119.914 -0.087 0.000 2.287 101 V HA -0.324 3.796 4.120 -0.000 0.000 0.248 101 V C 2.762 178.767 176.094 -0.148 0.000 1.053 101 V CA 1.890 64.098 62.300 -0.153 0.000 1.027 101 V CB -1.682 30.140 31.823 -0.002 0.000 0.646 101 V HN 0.499 nan 8.190 nan 0.000 0.447 102 A N 0.084 122.857 122.820 -0.078 0.000 1.883 102 A HA -0.277 4.043 4.320 -0.000 0.000 0.217 102 A C 2.213 179.753 177.584 -0.072 0.000 1.186 102 A CA 2.169 54.174 52.037 -0.052 0.000 0.624 102 A CB -0.570 18.419 19.000 -0.019 0.000 0.822 102 A HN 0.566 nan 8.150 nan 0.000 0.444 103 E N -0.339 119.803 120.200 -0.097 0.000 2.150 103 E HA -0.099 4.251 4.350 -0.000 0.000 0.193 103 E C 1.920 178.442 176.600 -0.130 0.000 0.985 103 E CA 1.843 58.193 56.400 -0.084 0.000 0.814 103 E CB -0.579 29.083 29.700 -0.063 0.000 0.752 103 E HN 0.518 nan 8.360 nan 0.000 0.466 104 T N 0.544 114.934 114.554 -0.274 0.000 2.708 104 T HA -0.137 4.213 4.350 -0.000 0.000 0.266 104 T C 1.829 176.458 174.700 -0.118 0.000 1.037 104 T CA 1.749 63.680 62.100 -0.282 0.000 1.146 104 T CB -0.205 68.372 68.868 -0.485 0.000 0.865 104 T HN 0.215 nan 8.240 nan 0.000 0.435 105 M N 0.732 120.277 119.600 -0.092 0.000 2.086 105 M HA -0.081 4.399 4.480 -0.000 0.000 0.261 105 M C 2.482 178.785 176.300 0.006 0.000 1.067 105 M CA 1.358 56.643 55.300 -0.025 0.000 1.116 105 M CB -0.395 32.197 32.600 -0.014 0.000 1.348 105 M HN 0.041 nan 8.290 nan 0.000 0.407 106 E N 0.647 120.848 120.200 0.003 0.000 2.077 106 E HA -0.122 4.228 4.350 -0.000 0.000 0.193 106 E C 2.147 178.791 176.600 0.073 0.000 0.989 106 E CA 1.555 57.974 56.400 0.032 0.000 0.800 106 E CB -0.344 29.371 29.700 0.025 0.000 0.746 106 E HN 0.493 nan 8.360 nan 0.000 0.452 107 A N 1.240 124.106 122.820 0.076 0.000 1.902 107 A HA -0.107 4.213 4.320 -0.000 0.000 0.217 107 A C 2.413 180.105 177.584 0.180 0.000 1.181 107 A CA 2.140 54.267 52.037 0.150 0.000 0.623 107 A CB -0.596 18.461 19.000 0.095 0.000 0.818 107 A HN 0.272 nan 8.150 nan 0.000 0.443 108 A N -0.229 122.653 122.820 0.102 0.000 1.902 108 A HA -0.172 4.148 4.320 -0.000 0.000 0.217 108 A C 2.127 179.777 177.584 0.111 0.000 1.181 108 A CA 1.898 53.997 52.037 0.103 0.000 0.623 108 A CB -0.430 18.606 19.000 0.061 0.000 0.818 108 A HN 0.548 nan 8.150 nan 0.000 0.443 109 K N -0.729 119.723 120.400 0.085 0.000 2.002 109 K HA -0.171 4.149 4.320 -0.000 0.000 0.209 109 K C 2.161 178.797 176.600 0.060 0.000 1.048 109 K CA 1.597 57.923 56.287 0.064 0.000 0.930 109 K CB -0.165 32.361 32.500 0.045 0.000 0.714 109 K HN 0.666 nan 8.250 nan 0.000 0.438 110 E N 0.118 120.363 120.200 0.075 0.000 2.153 110 E HA -0.186 4.164 4.350 -0.000 0.000 0.194 110 E C 0.822 177.353 176.600 -0.115 0.000 0.988 110 E CA 1.222 57.620 56.400 -0.004 0.000 0.811 110 E CB 0.137 29.846 29.700 0.015 0.000 0.746 110 E HN 0.399 nan 8.360 nan 0.000 0.466 111 H N -0.951 118.144 119.070 0.042 0.000 2.520 111 H HA 0.309 4.865 4.556 -0.000 0.000 0.284 111 H C -0.229 175.125 175.328 0.043 0.000 1.037 111 H CA 0.460 56.535 56.048 0.044 0.000 1.168 111 H CB 0.772 30.571 29.762 0.061 0.000 1.497 111 H HN -0.040 nan 8.280 nan 0.000 0.547 112 S N 0.782 116.546 115.700 0.107 0.000 3.631 112 S HA -0.176 4.294 4.470 -0.000 0.000 0.366 112 S C 0.125 174.783 174.600 0.096 0.000 0.993 112 S CA 0.106 58.355 58.200 0.080 0.000 1.167 112 S CB -1.777 61.454 63.200 0.051 0.000 0.909 112 S HN 0.369 nan 8.310 nan 0.000 0.478 113 L N 0.772 122.065 121.223 0.116 0.000 2.399 113 L HA 0.326 4.666 4.340 -0.000 0.000 0.266 113 L C 0.988 177.913 176.870 0.093 0.000 1.114 113 L CA -0.462 54.447 54.840 0.114 0.000 0.804 113 L CB 0.571 42.709 42.059 0.132 0.000 1.146 113 L HN 0.096 nan 8.230 nan 0.000 0.451 114 T N 2.811 117.421 114.554 0.092 0.000 2.727 114 T HA 0.396 4.746 4.350 -0.000 0.000 0.295 114 T C -0.065 174.676 174.700 0.068 0.000 0.915 114 T CA -0.351 61.797 62.100 0.082 0.000 1.066 114 T CB 0.269 69.189 68.868 0.087 0.000 0.891 114 T HN 0.441 nan 8.240 nan 0.000 0.516 115 V N 0.366 120.326 119.914 0.076 0.000 3.159 115 V HA 0.750 4.870 4.120 -0.000 0.000 0.308 115 V C -1.455 174.719 176.094 0.133 0.000 1.190 115 V CA -1.261 61.088 62.300 0.081 0.000 1.037 115 V CB 2.705 34.566 31.823 0.064 0.000 1.060 115 V HN 0.467 nan 8.190 nan 0.000 0.437 116 D N 2.095 122.621 120.400 0.209 0.000 2.278 116 D HA 0.689 5.329 4.640 -0.000 0.000 0.245 116 D C -0.761 175.668 176.300 0.214 0.000 1.052 116 D CA 0.007 54.145 54.000 0.228 0.000 0.834 116 D CB 2.208 43.206 40.800 0.331 0.000 1.194 116 D HN 0.642 nan 8.370 nan 0.000 0.481 117 L N 3.144 124.456 121.223 0.149 0.000 2.305 117 L HA 0.588 4.928 4.340 -0.000 0.000 0.284 117 L C -0.132 176.807 176.870 0.115 0.000 1.013 117 L CA -0.691 54.227 54.840 0.130 0.000 0.819 117 L CB 0.824 42.938 42.059 0.091 0.000 1.227 117 L HN 0.205 nan 8.230 nan 0.000 0.417 118 L N 1.308 122.611 121.223 0.134 0.000 2.491 118 L HA 0.862 5.202 4.340 -0.000 0.000 0.254 118 L C -1.194 175.740 176.870 0.107 0.000 1.048 118 L CA -0.810 54.091 54.840 0.102 0.000 0.855 118 L CB 2.402 44.516 42.059 0.092 0.000 1.466 118 L HN 0.675 nan 8.230 nan 0.000 0.409 119 E N -0.651 119.594 120.200 0.075 0.000 2.454 119 E HA 0.624 4.974 4.350 -0.000 0.000 0.279 119 E C 0.165 176.792 176.600 0.045 0.000 1.029 119 E CA -0.582 55.862 56.400 0.075 0.000 0.831 119 E CB 1.440 31.181 29.700 0.069 0.000 1.405 119 E HN 1.103 nan 8.360 nan 0.000 0.463 120 G N 1.701 110.530 108.800 0.048 0.000 2.652 120 G HA2 -0.465 3.495 3.960 -0.000 0.000 0.318 120 G HA3 -0.465 3.495 3.960 -0.000 0.000 0.318 120 G C 0.673 175.560 174.900 -0.022 0.000 1.295 120 G CA 0.877 45.986 45.100 0.013 0.000 0.999 120 G HN 0.874 nan 8.290 nan 0.000 0.548 121 D N 0.929 121.312 120.400 -0.029 0.000 2.263 121 D HA -0.077 4.563 4.640 -0.000 0.000 0.208 121 D C 2.257 178.530 176.300 -0.046 0.000 0.971 121 D CA 1.539 55.513 54.000 -0.044 0.000 0.867 121 D CB -0.153 40.621 40.800 -0.043 0.000 0.929 121 D HN 0.712 nan 8.370 nan 0.000 0.492 122 E N 0.067 120.247 120.200 -0.035 0.000 2.110 122 E HA -0.148 4.202 4.350 -0.000 0.000 0.193 122 E C 2.368 178.932 176.600 -0.061 0.000 0.988 122 E CA 0.601 56.969 56.400 -0.054 0.000 0.804 122 E CB 0.095 29.775 29.700 -0.033 0.000 0.745 122 E HN 0.452 nan 8.360 nan 0.000 0.458 123 I N 1.532 122.106 120.570 0.006 0.000 2.202 123 I HA -0.287 3.883 4.170 -0.000 0.000 0.242 123 I C 1.936 178.102 176.117 0.081 0.000 1.091 123 I CA 1.267 62.633 61.300 0.109 0.000 1.368 123 I CB -0.449 37.593 38.000 0.071 0.000 1.058 123 I HN 0.121 nan 8.210 nan 0.000 0.410 124 N N 0.626 119.322 118.700 -0.007 0.000 2.166 124 N HA -0.168 4.572 4.740 -0.000 0.000 0.186 124 N C 1.786 177.271 175.510 -0.041 0.000 1.019 124 N CA 0.775 53.813 53.050 -0.019 0.000 0.856 124 N CB 0.007 38.460 38.487 -0.057 0.000 0.993 124 N HN 0.255 nan 8.380 nan 0.000 0.426 125 K N 1.373 121.725 120.400 -0.082 0.000 2.025 125 K HA -0.081 4.239 4.320 -0.000 0.000 0.207 125 K C 2.052 178.531 176.600 -0.201 0.000 1.049 125 K CA 0.802 57.017 56.287 -0.119 0.000 0.933 125 K CB -0.317 32.113 32.500 -0.117 0.000 0.714 125 K HN 0.203 nan 8.250 nan 0.000 0.438 126 R N -0.629 119.674 120.500 -0.328 0.000 2.075 126 R HA -0.088 4.252 4.340 -0.000 0.000 0.232 126 R C 0.130 176.003 176.300 -0.713 0.000 1.126 126 R CA 0.944 56.647 56.100 -0.661 0.000 0.963 126 R CB 0.229 29.837 30.300 -1.154 0.000 0.858 126 R HN 0.108 nan 8.270 nan 0.000 0.435 127 W N 1.885 123.096 121.300 -0.148 0.000 2.406 127 W HA 0.363 5.023 4.660 -0.000 0.000 0.308 127 W C -2.552 173.918 176.519 -0.080 0.000 0.965 127 W CA -2.857 54.403 57.345 -0.142 0.000 1.589 127 W CB 0.855 30.169 29.460 -0.243 0.000 1.417 127 W HN -0.037 nan 8.180 nan 0.000 0.415 128 P HA 0.117 nan 4.420 nan 0.000 0.265 128 P C 0.993 178.284 177.300 -0.015 0.000 1.193 128 P CA 1.674 64.778 63.100 0.006 0.000 0.765 128 P CB 0.862 32.539 31.700 -0.038 0.000 0.823 129 G N 2.436 111.222 108.800 -0.023 0.000 2.284 129 G HA2 -0.161 3.799 3.960 -0.000 0.000 0.201 129 G HA3 -0.161 3.799 3.960 -0.000 0.000 0.201 129 G C -0.022 174.998 174.900 0.201 0.000 0.998 129 G CA -0.487 44.567 45.100 -0.077 0.000 0.651 129 G HN 0.462 nan 8.290 nan 0.000 0.489 130 I N 2.605 123.282 120.570 0.179 0.000 2.354 130 I HA 0.532 4.702 4.170 -0.000 0.000 0.292 130 I C 0.127 176.246 176.117 0.004 0.000 0.989 130 I CA -0.190 61.189 61.300 0.131 0.000 1.188 130 I CB 2.010 40.078 38.000 0.113 0.000 1.342 130 I HN 0.217 nan 8.210 nan 0.000 0.457 131 T N 3.925 118.445 114.554 -0.057 0.000 2.963 131 T HA 0.615 4.965 4.350 -0.000 0.000 0.328 131 T C -0.526 174.047 174.700 -0.211 0.000 1.048 131 T CA -0.688 61.329 62.100 -0.138 0.000 1.033 131 T CB 0.740 69.517 68.868 -0.152 0.000 1.010 131 T HN 0.355 nan 8.240 nan 0.000 0.469 132 V N 0.583 120.324 119.914 -0.288 0.000 2.815 132 V HA 0.875 4.995 4.120 -0.000 0.000 0.314 132 V C -2.876 172.966 176.094 -0.420 0.000 1.064 132 V CA -3.038 58.985 62.300 -0.462 0.000 0.952 132 V CB 1.192 32.584 31.823 -0.718 0.000 1.020 132 V HN 0.536 nan 8.190 nan 0.000 0.439 133 P HA 0.242 nan 4.420 nan 0.000 0.271 133 P C 0.551 177.784 177.300 -0.110 0.000 1.233 133 P CA -0.107 62.832 63.100 -0.268 0.000 0.789 133 P CB 0.498 32.072 31.700 -0.210 0.000 0.951 134 E N 0.649 120.828 120.200 -0.036 0.000 2.265 134 E HA -0.203 4.147 4.350 -0.000 0.000 0.196 134 E C 1.007 177.652 176.600 0.075 0.000 0.996 134 E CA 1.246 57.651 56.400 0.008 0.000 0.832 134 E CB -0.478 29.221 29.700 -0.001 0.000 0.756 134 E HN 0.580 nan 8.360 nan 0.000 0.491 135 N N -0.661 118.121 118.700 0.137 0.000 2.449 135 N HA -0.086 4.654 4.740 -0.000 0.000 0.191 135 N C -0.357 175.306 175.510 0.255 0.000 1.161 135 N CA 0.079 53.231 53.050 0.170 0.000 0.863 135 N CB 0.104 38.684 38.487 0.155 0.000 0.980 135 N HN -0.048 nan 8.380 nan 0.000 0.458 136 Y N 1.283 121.586 120.300 0.005 0.000 2.352 136 Y HA 0.368 4.918 4.550 0.000 0.000 0.326 136 Y C 0.229 176.141 175.900 0.020 0.000 1.166 136 Y CA -1.505 56.603 58.100 0.013 0.000 1.182 136 Y CB 0.861 39.288 38.460 -0.054 0.000 1.216 136 Y HN 0.204 nan 8.280 nan 0.000 0.474 137 N N 0.982 119.772 118.700 0.150 0.000 2.509 137 N HA 0.853 5.593 4.740 -0.000 0.000 0.280 137 N C -1.736 173.886 175.510 0.186 0.000 1.306 137 N CA -0.810 52.319 53.050 0.131 0.000 0.782 137 N CB 2.087 40.624 38.487 0.083 0.000 1.493 137 N HN 0.648 nan 8.380 nan 0.000 0.498 138 A N -0.301 122.633 122.820 0.189 0.000 2.602 138 A HA 0.741 5.061 4.320 -0.000 0.000 0.290 138 A C -1.671 176.034 177.584 0.202 0.000 1.114 138 A CA -0.803 51.380 52.037 0.244 0.000 0.683 138 A CB 1.228 20.435 19.000 0.344 0.000 1.281 138 A HN 0.786 nan 8.150 nan 0.000 0.416 139 I N 0.405 121.093 120.570 0.197 0.000 2.512 139 I HA 0.663 4.833 4.170 -0.000 0.000 0.287 139 I C -1.971 174.288 176.117 0.236 0.000 1.069 139 I CA -0.736 60.669 61.300 0.176 0.000 1.056 139 I CB 1.221 39.266 38.000 0.075 0.000 1.229 139 I HN 0.659 nan 8.210 nan 0.000 0.429 140 F N 7.536 127.564 119.950 0.130 0.000 2.436 140 F HA 0.486 5.013 4.527 0.000 0.000 0.340 140 F C -0.376 175.488 175.800 0.107 0.000 1.113 140 F CA -0.430 57.649 58.000 0.132 0.000 1.022 140 F CB 1.372 40.557 39.000 0.309 0.000 1.128 140 F HN 0.503 nan 8.300 nan 0.000 0.466 141 E N 8.459 128.256 120.200 -0.673 0.000 2.101 141 E HA 0.316 4.666 4.350 -0.000 0.000 0.260 141 E C -2.095 173.957 176.600 -0.914 0.000 0.897 141 E CA -2.324 53.748 56.400 -0.545 0.000 0.744 141 E CB 1.311 30.833 29.700 -0.296 0.000 1.140 141 E HN 0.386 nan 8.360 nan 0.000 0.419 142 P HA -0.095 nan 4.420 nan 0.000 0.221 142 P C 0.112 177.374 177.300 -0.064 0.000 1.150 142 P CA 1.017 63.889 63.100 -0.381 0.000 0.800 142 P CB 0.240 31.972 31.700 0.054 0.000 0.787 143 N N -0.402 118.294 118.700 -0.007 0.000 2.353 143 N HA 0.007 4.747 4.740 -0.000 0.000 0.185 143 N C 0.786 176.426 175.510 0.216 0.000 1.098 143 N CA -0.151 53.000 53.050 0.169 0.000 0.872 143 N CB 0.099 38.723 38.487 0.229 0.000 0.970 143 N HN 0.230 nan 8.380 nan 0.000 0.467 144 S N -0.947 114.727 115.700 -0.043 0.000 2.694 144 S HA 0.867 5.337 4.470 -0.000 0.000 0.278 144 S C 0.566 175.233 174.600 0.113 0.000 1.152 144 S CA -0.282 57.829 58.200 -0.148 0.000 1.010 144 S CB 1.943 64.813 63.200 -0.550 0.000 1.104 144 S HN 0.186 nan 8.310 nan 0.000 0.547 145 G N -0.992 107.908 108.800 0.167 0.000 2.565 145 G HA2 0.450 4.410 3.960 -0.000 0.000 0.142 145 G HA3 0.450 4.410 3.960 -0.000 0.000 0.142 145 G C -1.760 173.130 174.900 -0.017 0.000 1.181 145 G CA -0.113 44.998 45.100 0.017 0.000 1.066 145 G HN 1.041 nan 8.290 nan 0.000 0.530 146 V N 1.149 120.930 119.914 -0.222 0.000 2.540 146 V HA 0.645 4.765 4.120 -0.000 0.000 0.302 146 V C -0.312 175.536 176.094 -0.411 0.000 1.035 146 V CA -0.468 61.716 62.300 -0.194 0.000 0.873 146 V CB 1.332 33.109 31.823 -0.078 0.000 0.992 146 V HN 0.562 nan 8.190 nan 0.000 0.428 147 L N 4.096 125.093 121.223 -0.377 0.000 2.325 147 L HA 0.576 4.916 4.340 -0.000 0.000 0.278 147 L C -0.922 175.514 176.870 -0.723 0.000 1.023 147 L CA -0.403 54.158 54.840 -0.466 0.000 0.811 147 L CB 1.676 43.462 42.059 -0.455 0.000 1.249 147 L HN 0.498 nan 8.230 nan 0.000 0.431 148 F N 0.915 120.674 119.950 -0.318 0.000 2.384 148 F HA 0.112 4.639 4.527 -0.000 0.000 0.359 148 F C 1.629 177.211 175.800 -0.363 0.000 1.143 148 F CA -0.411 57.390 58.000 -0.333 0.000 1.216 148 F CB 0.608 39.437 39.000 -0.287 0.000 1.512 148 F HN 0.596 nan 8.300 nan 0.000 0.573 149 S N 0.223 115.636 115.700 -0.479 0.000 2.380 149 S HA -0.292 4.178 4.470 -0.000 0.000 0.229 149 S C 1.666 176.067 174.600 -0.332 0.000 1.043 149 S CA 1.773 59.511 58.200 -0.771 0.000 1.038 149 S CB -0.336 61.976 63.200 -1.481 0.000 0.872 149 S HN 0.672 nan 8.310 nan 0.000 0.456 150 E N 1.452 121.527 120.200 -0.209 0.000 2.106 150 E HA -0.049 4.300 4.350 -0.000 0.000 0.192 150 E C 1.915 178.422 176.600 -0.154 0.000 0.984 150 E CA 0.931 57.261 56.400 -0.115 0.000 0.806 150 E CB -0.209 29.455 29.700 -0.061 0.000 0.750 150 E HN 0.492 nan 8.360 nan 0.000 0.458 151 N N 0.433 119.037 118.700 -0.160 0.000 2.188 151 N HA -0.108 4.632 4.740 -0.000 0.000 0.184 151 N C 1.751 177.132 175.510 -0.215 0.000 1.018 151 N CA 0.772 53.674 53.050 -0.247 0.000 0.858 151 N CB -0.518 37.873 38.487 -0.158 0.000 0.989 151 N HN 0.186 nan 8.380 nan 0.000 0.426 152 C N 0.882 120.109 119.300 -0.123 0.000 2.413 152 C HA -0.005 4.455 4.460 -0.000 0.000 0.277 152 C C 2.728 177.670 174.990 -0.079 0.000 1.228 152 C CA 0.219 59.177 59.018 -0.100 0.000 1.731 152 C CB -1.039 26.753 27.740 0.087 0.000 2.042 152 C HN 0.402 nan 8.230 nan 0.000 0.468 153 I N 0.210 120.794 120.570 0.024 0.000 2.252 153 I HA -0.194 3.976 4.170 -0.000 0.000 0.245 153 I C 2.852 178.957 176.117 -0.021 0.000 1.102 153 I CA 1.406 62.725 61.300 0.032 0.000 1.385 153 I CB -0.594 37.329 38.000 -0.129 0.000 1.064 153 I HN 0.332 nan 8.210 nan 0.000 0.414 154 R N 1.116 121.542 120.500 -0.124 0.000 2.081 154 R HA -0.165 4.175 4.340 -0.000 0.000 0.235 154 R C 2.367 178.612 176.300 -0.091 0.000 1.131 154 R CA 1.539 57.547 56.100 -0.154 0.000 0.960 154 R CB -0.183 29.910 30.300 -0.345 0.000 0.856 154 R HN 0.357 nan 8.270 nan 0.000 0.436 155 A N 0.018 122.761 122.820 -0.127 0.000 1.873 155 A HA -0.166 4.154 4.320 -0.000 0.000 0.215 155 A C 1.872 179.502 177.584 0.077 0.000 1.186 155 A CA 1.070 53.120 52.037 0.022 0.000 0.616 155 A CB -0.800 18.163 19.000 -0.061 0.000 0.823 155 A HN 0.404 nan 8.150 nan 0.000 0.442 156 Y N -0.040 120.240 120.300 -0.034 0.000 2.165 156 Y HA -0.194 4.356 4.550 0.000 0.000 0.286 156 Y C 2.566 178.510 175.900 0.074 0.000 1.155 156 Y CA 1.469 59.535 58.100 -0.056 0.000 1.164 156 Y CB -0.593 37.811 38.460 -0.092 0.000 0.978 156 Y HN 0.390 nan 8.280 nan 0.000 0.513 157 R N 0.560 121.184 120.500 0.207 0.000 2.066 157 R HA -0.167 4.173 4.340 -0.000 0.000 0.232 157 R C 1.984 178.369 176.300 0.141 0.000 1.131 157 R CA 1.869 58.050 56.100 0.135 0.000 0.955 157 R CB -0.182 30.162 30.300 0.073 0.000 0.851 157 R HN 0.384 nan 8.270 nan 0.000 0.432 158 E N 0.420 120.711 120.200 0.152 0.000 2.077 158 E HA -0.194 4.156 4.350 -0.000 0.000 0.193 158 E C 2.097 178.802 176.600 0.174 0.000 0.989 158 E CA 1.415 57.911 56.400 0.160 0.000 0.800 158 E CB -0.076 29.746 29.700 0.205 0.000 0.746 158 E HN 0.363 nan 8.360 nan 0.000 0.452 159 L N 0.484 121.845 121.223 0.231 0.000 2.056 159 L HA -0.149 4.191 4.340 -0.000 0.000 0.207 159 L C 2.585 179.593 176.870 0.230 0.000 1.078 159 L CA 0.943 55.947 54.840 0.273 0.000 0.749 159 L CB -0.451 41.875 42.059 0.445 0.000 0.901 159 L HN 0.146 nan 8.230 nan 0.000 0.433 160 A N -0.013 122.954 122.820 0.245 0.000 1.877 160 A HA -0.216 4.104 4.320 -0.000 0.000 0.216 160 A C 2.178 179.809 177.584 0.077 0.000 1.186 160 A CA 1.637 53.755 52.037 0.135 0.000 0.620 160 A CB -0.477 18.599 19.000 0.126 0.000 0.822 160 A HN 0.427 nan 8.150 nan 0.000 0.443 161 E N -0.298 119.951 120.200 0.082 0.000 2.110 161 E HA -0.135 4.215 4.350 -0.000 0.000 0.193 161 E C 2.283 178.919 176.600 0.059 0.000 0.988 161 E CA 0.904 57.339 56.400 0.059 0.000 0.804 161 E CB -0.299 29.436 29.700 0.058 0.000 0.745 161 E HN 0.616 nan 8.360 nan 0.000 0.458 162 A N 1.302 124.166 122.820 0.074 0.000 1.972 162 A HA -0.158 4.162 4.320 -0.000 0.000 0.219 162 A C 1.968 179.581 177.584 0.048 0.000 1.169 162 A CA 1.155 53.230 52.037 0.064 0.000 0.635 162 A CB -0.278 18.769 19.000 0.078 0.000 0.810 162 A HN 0.052 nan 8.150 nan 0.000 0.446 163 R N -1.715 118.812 120.500 0.044 0.000 2.320 163 R HA 0.243 4.583 4.340 -0.000 0.000 0.211 163 R C 1.230 177.541 176.300 0.018 0.000 0.931 163 R CA 0.566 56.679 56.100 0.021 0.000 1.071 163 R CB 0.067 30.364 30.300 -0.005 0.000 1.025 163 R HN 0.665 nan 8.270 nan 0.000 0.495 164 G N -0.125 108.694 108.800 0.031 0.000 2.352 164 G HA2 -0.243 3.717 3.960 -0.000 0.000 0.204 164 G HA3 -0.243 3.717 3.960 -0.000 0.000 0.204 164 G C 0.266 175.196 174.900 0.049 0.000 1.004 164 G CA -0.291 44.832 45.100 0.039 0.000 0.648 164 G HN 0.441 nan 8.290 nan 0.000 0.491 165 A N 1.064 123.901 122.820 0.029 0.000 2.561 165 A HA 0.486 4.806 4.320 -0.000 0.000 0.234 165 A C 0.414 178.002 177.584 0.006 0.000 1.055 165 A CA 0.764 52.807 52.037 0.010 0.000 0.756 165 A CB 0.264 19.257 19.000 -0.011 0.000 0.986 165 A HN 0.249 nan 8.150 nan 0.000 0.505 166 K N 1.441 121.821 120.400 -0.034 0.000 2.182 166 K HA 0.553 4.873 4.320 -0.000 0.000 0.262 166 K C -1.167 175.351 176.600 -0.137 0.000 0.957 166 K CA -0.540 55.715 56.287 -0.052 0.000 0.842 166 K CB 1.836 34.330 32.500 -0.009 0.000 1.099 166 K HN 0.348 nan 8.250 nan 0.000 0.438 167 V N 3.806 123.663 119.914 -0.096 0.000 2.407 167 V HA 0.279 4.399 4.120 -0.000 0.000 0.291 167 V C -0.712 175.310 176.094 -0.119 0.000 1.018 167 V CA -1.009 61.222 62.300 -0.114 0.000 0.842 167 V CB 1.570 33.356 31.823 -0.062 0.000 0.996 167 V HN 0.498 nan 8.190 nan 0.000 0.426 168 L N 6.538 127.656 121.223 -0.175 0.000 2.264 168 L HA 0.632 4.972 4.340 -0.000 0.000 0.287 168 L C 0.646 177.430 176.870 -0.144 0.000 1.039 168 L CA 0.406 55.151 54.840 -0.158 0.000 0.829 168 L CB 1.311 43.221 42.059 -0.250 0.000 1.211 168 L HN 0.884 nan 8.230 nan 0.000 0.427 169 T N 0.149 114.636 114.554 -0.112 0.000 2.902 169 T HA 0.330 4.680 4.350 -0.000 0.000 0.280 169 T C 0.413 175.024 174.700 -0.148 0.000 0.992 169 T CA -0.316 61.667 62.100 -0.194 0.000 1.015 169 T CB 0.533 69.257 68.868 -0.240 0.000 1.044 169 T HN 0.638 nan 8.240 nan 0.000 0.520 170 H N -1.340 117.648 119.070 -0.136 0.000 2.690 170 H HA -0.126 4.430 4.556 -0.000 0.000 0.309 170 H C -0.451 174.756 175.328 -0.202 0.000 1.138 170 H CA 1.165 57.096 56.048 -0.195 0.000 1.142 170 H CB -2.372 27.326 29.762 -0.106 0.000 1.410 170 H HN 0.722 nan 8.280 nan 0.000 0.409 171 T N 0.934 115.389 114.554 -0.164 0.000 2.892 171 T HA 0.310 4.660 4.350 -0.000 0.000 0.311 171 T C 0.530 175.105 174.700 -0.209 0.000 1.033 171 T CA -0.713 61.302 62.100 -0.142 0.000 0.991 171 T CB 1.719 70.528 68.868 -0.098 0.000 0.981 171 T HN 0.283 nan 8.240 nan 0.000 0.457 172 R N 3.153 123.520 120.500 -0.222 0.000 2.234 172 R HA 0.500 4.840 4.340 -0.000 0.000 0.324 172 R C -0.436 175.754 176.300 -0.184 0.000 1.054 172 R CA -0.392 55.557 56.100 -0.251 0.000 0.912 172 R CB 0.445 30.581 30.300 -0.274 0.000 1.030 172 R HN 0.378 nan 8.270 nan 0.000 0.455 173 V N 5.257 125.059 119.914 -0.187 0.000 2.555 173 V HA 0.025 4.145 4.120 -0.000 0.000 0.286 173 V C 0.717 176.664 176.094 -0.246 0.000 1.044 173 V CA 0.424 62.593 62.300 -0.219 0.000 1.026 173 V CB 1.383 33.062 31.823 -0.240 0.000 0.981 173 V HN 0.949 nan 8.190 nan 0.000 0.480 174 E N 2.009 122.054 120.200 -0.259 0.000 2.413 174 E HA 0.175 4.525 4.350 -0.000 0.000 0.203 174 E C -0.144 176.302 176.600 -0.257 0.000 0.957 174 E CA 0.075 56.356 56.400 -0.199 0.000 0.950 174 E CB 0.721 30.347 29.700 -0.123 0.000 0.957 174 E HN 0.739 nan 8.360 nan 0.000 0.497 175 D N -1.253 118.883 120.400 -0.441 0.000 2.653 175 D HA 0.288 4.928 4.640 -0.000 0.000 0.258 175 D C -1.742 174.164 176.300 -0.656 0.000 1.252 175 D CA -0.588 53.165 54.000 -0.411 0.000 0.777 175 D CB 1.238 41.950 40.800 -0.147 0.000 1.339 175 D HN -0.212 nan 8.370 nan 0.000 0.422 176 F N 0.577 120.531 119.950 0.006 0.000 2.563 176 F HA 0.428 4.955 4.527 -0.000 0.000 0.316 176 F C -0.142 175.641 175.800 -0.028 0.000 1.076 176 F CA -0.802 57.191 58.000 -0.011 0.000 0.921 176 F CB 1.929 40.921 39.000 -0.013 0.000 1.209 176 F HN -0.034 nan 8.300 nan 0.000 0.462 177 D N 2.718 123.201 120.400 0.138 0.000 2.402 177 D HA 0.353 4.993 4.640 -0.000 0.000 0.252 177 D C -1.356 174.942 176.300 -0.003 0.000 1.294 177 D CA -0.198 53.831 54.000 0.047 0.000 0.948 177 D CB 0.708 41.525 40.800 0.029 0.000 1.202 177 D HN 0.205 nan 8.370 nan 0.000 0.561 178 I N 2.515 123.022 120.570 -0.106 0.000 2.359 178 I HA 0.396 4.566 4.170 -0.000 0.000 0.294 178 I C 0.756 176.776 176.117 -0.161 0.000 0.987 178 I CA -0.698 60.461 61.300 -0.236 0.000 1.225 178 I CB 0.956 38.543 38.000 -0.688 0.000 1.366 178 I HN 0.381 nan 8.210 nan 0.000 0.466 179 S N 6.924 122.578 115.700 -0.076 0.000 2.638 179 S HA 0.630 5.100 4.470 -0.000 0.000 0.302 179 S C -1.991 172.624 174.600 0.026 0.000 1.096 179 S CA -1.209 56.989 58.200 -0.003 0.000 0.953 179 S CB 2.331 65.538 63.200 0.012 0.000 1.107 179 S HN 0.481 nan 8.310 nan 0.000 0.503 180 P HA -0.065 nan 4.420 nan 0.000 0.222 180 P C 0.322 177.649 177.300 0.044 0.000 1.147 180 P CA 1.362 64.497 63.100 0.058 0.000 0.790 180 P CB -0.110 31.618 31.700 0.047 0.000 0.780 181 D N -1.128 119.294 120.400 0.037 0.000 2.433 181 D HA 0.067 4.707 4.640 -0.000 0.000 0.211 181 D C 0.318 176.651 176.300 0.056 0.000 1.114 181 D CA -0.073 53.950 54.000 0.039 0.000 0.837 181 D CB 0.390 41.206 40.800 0.026 0.000 0.984 181 D HN 0.212 nan 8.370 nan 0.000 0.505 182 S N -0.637 115.096 115.700 0.055 0.000 2.615 182 S HA 0.548 5.018 4.470 -0.000 0.000 0.268 182 S C -1.037 173.592 174.600 0.048 0.000 1.146 182 S CA -0.520 57.730 58.200 0.084 0.000 0.818 182 S CB 1.684 64.953 63.200 0.115 0.000 1.111 182 S HN 0.409 nan 8.310 nan 0.000 0.465 183 V N -1.361 118.591 119.914 0.064 0.000 2.876 183 V HA 0.934 5.054 4.120 -0.000 0.000 0.312 183 V C -0.902 175.239 176.094 0.078 0.000 1.085 183 V CA -0.710 61.614 62.300 0.041 0.000 0.945 183 V CB 1.577 33.417 31.823 0.029 0.000 1.017 183 V HN 1.279 nan 8.190 nan 0.000 0.428 184 K N 3.295 123.747 120.400 0.086 0.000 2.498 184 K HA 0.763 5.083 4.320 -0.000 0.000 0.254 184 K C -1.333 175.331 176.600 0.107 0.000 0.933 184 K CA -0.846 55.497 56.287 0.094 0.000 0.806 184 K CB 2.455 34.991 32.500 0.060 0.000 1.301 184 K HN 1.019 nan 8.250 nan 0.000 0.432 185 I N -0.506 120.116 120.570 0.086 0.000 2.846 185 I HA 0.528 4.698 4.170 -0.000 0.000 0.307 185 I C -0.920 175.170 176.117 -0.045 0.000 1.053 185 I CA -0.822 60.474 61.300 -0.006 0.000 1.050 185 I CB 2.183 40.196 38.000 0.022 0.000 1.239 185 I HN 0.511 nan 8.210 nan 0.000 0.439 186 E N 3.750 123.861 120.200 -0.149 0.000 2.155 186 E HA 0.462 4.812 4.350 -0.000 0.000 0.264 186 E C -0.829 175.712 176.600 -0.099 0.000 0.886 186 E CA -0.632 55.705 56.400 -0.106 0.000 0.752 186 E CB 2.090 31.722 29.700 -0.114 0.000 1.133 186 E HN 0.847 nan 8.360 nan 0.000 0.414 187 T N -1.636 112.894 114.554 -0.039 0.000 2.716 187 T HA 0.611 4.961 4.350 -0.000 0.000 0.286 187 T C 0.901 175.589 174.700 -0.021 0.000 1.052 187 T CA -0.198 61.885 62.100 -0.029 0.000 1.024 187 T CB 1.396 70.278 68.868 0.024 0.000 1.349 187 T HN 0.256 nan 8.240 nan 0.000 0.525 188 A N 0.507 123.318 122.820 -0.015 0.000 1.854 188 A HA 0.072 4.392 4.320 -0.000 0.000 0.214 188 A C 1.958 179.540 177.584 -0.003 0.000 1.192 188 A CA 1.368 53.396 52.037 -0.016 0.000 0.611 188 A CB -1.518 17.470 19.000 -0.019 0.000 0.832 188 A HN 0.914 nan 8.150 nan 0.000 0.442 189 N N -0.509 118.212 118.700 0.035 0.000 2.651 189 N HA 0.189 4.929 4.740 -0.000 0.000 0.193 189 N C 0.619 176.129 175.510 -0.001 0.000 1.149 189 N CA 0.343 53.427 53.050 0.056 0.000 0.933 189 N CB -0.038 38.529 38.487 0.135 0.000 0.974 189 N HN 0.703 nan 8.380 nan 0.000 0.448 190 G N -0.764 107.999 108.800 -0.061 0.000 2.343 190 G HA2 -0.090 3.870 3.960 -0.000 0.000 0.562 190 G HA3 -0.090 3.870 3.960 -0.000 0.000 0.562 190 G C -1.176 173.563 174.900 -0.268 0.000 1.269 190 G CA -0.401 44.581 45.100 -0.197 0.000 1.011 190 G HN 0.214 nan 8.290 nan 0.000 0.498 191 S N -0.997 114.486 115.700 -0.362 0.000 2.537 191 S HA 0.853 5.323 4.470 -0.000 0.000 0.301 191 S C -1.051 173.279 174.600 -0.451 0.000 1.092 191 S CA -0.704 57.342 58.200 -0.256 0.000 1.048 191 S CB 1.975 65.102 63.200 -0.123 0.000 1.053 191 S HN 0.933 nan 8.310 nan 0.000 0.501 192 Y N 0.617 120.937 120.300 0.034 0.000 2.485 192 Y HA 0.672 5.222 4.550 0.000 0.000 0.345 192 Y C 0.741 176.691 175.900 0.084 0.000 0.998 192 Y CA -0.585 57.567 58.100 0.088 0.000 1.059 192 Y CB 2.502 41.014 38.460 0.086 0.000 1.234 192 Y HN 0.948 nan 8.280 nan 0.000 0.461 193 T N -0.573 114.137 114.554 0.260 0.000 2.907 193 T HA 0.989 5.339 4.350 -0.000 0.000 0.292 193 T C -0.680 174.030 174.700 0.018 0.000 1.043 193 T CA -0.676 61.525 62.100 0.167 0.000 1.003 193 T CB 2.032 71.022 68.868 0.203 0.000 1.084 193 T HN 0.983 nan 8.240 nan 0.000 0.483 194 A N 0.951 123.737 122.820 -0.057 0.000 2.557 194 A HA 0.694 5.014 4.320 -0.000 0.000 0.292 194 A C -0.198 177.398 177.584 0.021 0.000 1.139 194 A CA -0.668 51.197 52.037 -0.287 0.000 0.665 194 A CB 0.684 19.630 19.000 -0.089 0.000 1.285 194 A HN 0.685 nan 8.150 nan 0.000 0.433 195 D N 0.179 120.618 120.400 0.065 0.000 2.240 195 D HA 0.133 4.773 4.640 -0.000 0.000 0.206 195 D C -0.036 176.305 176.300 0.069 0.000 0.963 195 D CA 1.273 55.355 54.000 0.136 0.000 0.863 195 D CB 0.292 41.186 40.800 0.156 0.000 0.973 195 D HN 0.310 nan 8.370 nan 0.000 0.501 196 K N 0.312 120.736 120.400 0.039 0.000 2.435 196 K HA 0.504 4.824 4.320 -0.000 0.000 0.251 196 K C -1.048 175.557 176.600 0.009 0.000 0.954 196 K CA -0.926 55.375 56.287 0.024 0.000 0.820 196 K CB 2.926 35.439 32.500 0.021 0.000 1.292 196 K HN -0.080 nan 8.250 nan 0.000 0.436 197 L N 2.145 123.371 121.223 0.004 0.000 2.386 197 L HA 0.588 4.928 4.340 -0.000 0.000 0.271 197 L C -1.324 175.540 176.870 -0.011 0.000 0.993 197 L CA -0.479 54.360 54.840 -0.001 0.000 0.819 197 L CB 1.419 43.477 42.059 -0.002 0.000 1.294 197 L HN 0.594 nan 8.230 nan 0.000 0.414 198 I N 5.459 126.021 120.570 -0.012 0.000 2.389 198 I HA 0.422 4.592 4.170 -0.000 0.000 0.288 198 I C -0.924 175.191 176.117 -0.003 0.000 0.999 198 I CA -0.881 60.412 61.300 -0.012 0.000 1.129 198 I CB 1.963 39.951 38.000 -0.021 0.000 1.288 198 I HN 0.256 nan 8.210 nan 0.000 0.444 199 V N 5.256 125.164 119.914 -0.010 0.000 2.347 199 V HA 0.378 4.498 4.120 -0.000 0.000 0.280 199 V C 0.148 176.272 176.094 0.049 0.000 1.021 199 V CA -0.316 61.987 62.300 0.006 0.000 0.847 199 V CB 1.292 33.069 31.823 -0.078 0.000 0.990 199 V HN 0.880 nan 8.190 nan 0.000 0.444 200 S N 3.678 119.429 115.700 0.084 0.000 2.486 200 S HA 0.402 4.872 4.470 -0.000 0.000 0.144 200 S C -0.090 174.606 174.600 0.160 0.000 1.542 200 S CA -0.592 57.680 58.200 0.120 0.000 1.262 200 S CB 0.232 63.478 63.200 0.077 0.000 1.462 200 S HN 0.571 nan 8.310 nan 0.000 0.381 201 M N 2.051 121.772 119.600 0.202 0.000 2.530 201 M HA 0.315 4.795 4.480 -0.000 0.000 0.231 201 M C 1.564 178.105 176.300 0.402 0.000 1.180 201 M CA 0.403 55.865 55.300 0.270 0.000 0.985 201 M CB -0.367 32.399 32.600 0.277 0.000 1.623 201 M HN 0.873 nan 8.290 nan 0.000 0.475 202 G N 1.640 110.642 108.800 0.335 0.000 2.651 202 G HA2 -0.424 3.536 3.960 -0.000 0.000 0.315 202 G HA3 -0.424 3.536 3.960 -0.000 0.000 0.315 202 G C 0.941 176.020 174.900 0.299 0.000 1.258 202 G CA 0.585 45.894 45.100 0.347 0.000 1.002 202 G HN 0.506 nan 8.290 nan 0.000 0.551 203 A N -1.354 121.611 122.820 0.242 0.000 2.032 203 A HA -0.049 4.271 4.320 -0.000 0.000 0.221 203 A C 2.098 179.642 177.584 -0.067 0.000 1.165 203 A CA 2.252 54.276 52.037 -0.022 0.000 0.645 203 A CB -0.540 18.275 19.000 -0.307 0.000 0.807 203 A HN 0.729 nan 8.150 nan 0.000 0.453 204 W N 0.026 121.399 121.300 0.121 0.000 2.937 204 W HA -0.009 4.651 4.660 -0.000 0.000 0.245 204 W C 1.428 178.006 176.519 0.099 0.000 1.306 204 W CA 0.569 57.977 57.345 0.106 0.000 1.470 204 W CB -0.667 28.863 29.460 0.117 0.000 1.132 204 W HN 0.593 nan 8.180 nan 0.000 0.675 205 N N 0.396 119.255 118.700 0.265 0.000 2.309 205 N HA -0.156 4.584 4.740 -0.000 0.000 0.182 205 N C 1.896 177.477 175.510 0.118 0.000 1.018 205 N CA 1.636 54.793 53.050 0.178 0.000 0.876 205 N CB -0.172 38.392 38.487 0.129 0.000 0.972 205 N HN -0.093 nan 8.380 nan 0.000 0.434 206 S N -0.013 115.735 115.700 0.079 0.000 2.603 206 S HA 0.049 4.519 4.470 -0.000 0.000 0.229 206 S C 1.229 175.857 174.600 0.046 0.000 0.972 206 S CA 0.624 58.844 58.200 0.034 0.000 0.935 206 S CB 0.118 63.307 63.200 -0.017 0.000 0.769 206 S HN 0.268 nan 8.310 nan 0.000 0.536 207 K N -0.155 120.304 120.400 0.097 0.000 2.504 207 K HA 0.401 4.721 4.320 -0.000 0.000 0.203 207 K C 1.184 177.874 176.600 0.151 0.000 1.350 207 K CA 0.081 56.435 56.287 0.112 0.000 0.953 207 K CB 0.180 32.760 32.500 0.133 0.000 1.243 207 K HN 0.249 nan 8.250 nan 0.000 0.534 208 L N 1.157 122.501 121.223 0.201 0.000 2.616 208 L HA 0.190 4.530 4.340 -0.000 0.000 0.229 208 L C 1.706 178.728 176.870 0.254 0.000 1.110 208 L CA 0.116 55.105 54.840 0.247 0.000 0.884 208 L CB 0.109 42.355 42.059 0.312 0.000 1.115 208 L HN 0.066 nan 8.230 nan 0.000 0.481 209 L N -0.098 121.221 121.223 0.159 0.000 2.275 209 L HA -0.125 4.215 4.340 -0.000 0.000 0.215 209 L C 2.704 179.632 176.870 0.097 0.000 1.119 209 L CA 1.177 56.072 54.840 0.092 0.000 0.790 209 L CB -0.357 41.727 42.059 0.041 0.000 0.919 209 L HN 0.396 nan 8.230 nan 0.000 0.443 210 S N -0.887 114.880 115.700 0.111 0.000 2.423 210 S HA -0.130 4.340 4.470 -0.000 0.000 0.231 210 S C 1.839 176.521 174.600 0.136 0.000 1.014 210 S CA 0.551 58.812 58.200 0.101 0.000 0.965 210 S CB -0.183 63.068 63.200 0.085 0.000 0.785 210 S HN 0.280 nan 8.310 nan 0.000 0.495 211 K N 1.051 121.568 120.400 0.195 0.000 2.442 211 K HA 0.219 4.539 4.320 -0.000 0.000 0.198 211 K C 1.053 177.817 176.600 0.274 0.000 1.042 211 K CA 0.463 56.904 56.287 0.257 0.000 0.958 211 K CB -0.372 32.353 32.500 0.375 0.000 0.766 211 K HN 0.477 nan 8.250 nan 0.000 0.474 212 L N 0.677 122.016 121.223 0.192 0.000 2.872 212 L HA 0.162 4.502 4.340 -0.000 0.000 0.245 212 L C 0.234 177.266 176.870 0.271 0.000 1.211 212 L CA -0.158 54.781 54.840 0.165 0.000 1.013 212 L CB -0.460 41.625 42.059 0.044 0.000 1.326 212 L HN 0.309 nan 8.230 nan 0.000 0.525 213 N N 0.932 119.744 118.700 0.188 0.000 2.747 213 N HA -0.193 4.547 4.740 -0.000 0.000 0.249 213 N C -0.595 174.989 175.510 0.123 0.000 1.107 213 N CA 0.068 53.215 53.050 0.162 0.000 0.707 213 N CB -0.460 38.141 38.487 0.191 0.000 1.054 213 N HN 0.304 nan 8.380 nan 0.000 0.555 214 L N 0.585 121.854 121.223 0.076 0.000 2.341 214 L HA 0.376 4.716 4.340 -0.000 0.000 0.278 214 L C -0.300 176.577 176.870 0.010 0.000 1.005 214 L CA -0.711 54.127 54.840 -0.003 0.000 0.818 214 L CB 1.694 43.704 42.059 -0.081 0.000 1.259 214 L HN 0.018 nan 8.230 nan 0.000 0.418 215 D N 4.684 125.083 120.400 -0.000 0.000 2.432 215 D HA 0.430 5.070 4.640 -0.000 0.000 0.265 215 D C -0.848 175.450 176.300 -0.003 0.000 1.160 215 D CA -0.109 53.895 54.000 0.007 0.000 0.911 215 D CB 0.455 41.263 40.800 0.013 0.000 1.052 215 D HN 0.260 nan 8.370 nan 0.000 0.508 216 I N 3.107 123.675 120.570 -0.005 0.000 2.406 216 I HA 0.326 4.496 4.170 -0.000 0.000 0.290 216 I C -2.113 174.005 176.117 0.001 0.000 0.999 216 I CA -2.354 58.941 61.300 -0.007 0.000 1.124 216 I CB 2.206 40.194 38.000 -0.020 0.000 1.289 216 I HN 0.055 nan 8.210 nan 0.000 0.441 217 P HA 0.243 nan 4.420 nan 0.000 0.264 217 P C -1.128 176.179 177.300 0.012 0.000 1.229 217 P CA 0.283 63.388 63.100 0.007 0.000 0.780 217 P CB 0.256 31.962 31.700 0.011 0.000 0.808 218 L N 3.345 124.571 121.223 0.006 0.000 2.438 218 L HA 0.433 4.773 4.340 -0.000 0.000 0.270 218 L C -0.230 176.633 176.870 -0.012 0.000 0.972 218 L CA -0.789 54.059 54.840 0.012 0.000 0.831 218 L CB 2.466 44.532 42.059 0.012 0.000 1.273 218 L HN 0.167 nan 8.230 nan 0.000 0.405 219 Q N 5.154 124.956 119.800 0.003 0.000 2.357 219 Q HA 0.496 4.836 4.340 -0.000 0.000 0.266 219 Q C -2.673 173.239 176.000 -0.146 0.000 1.021 219 Q CA -1.805 53.931 55.803 -0.112 0.000 0.784 219 Q CB 2.224 30.879 28.738 -0.139 0.000 1.243 219 Q HN 0.156 nan 8.270 nan 0.000 0.465 220 P HA 0.192 nan 4.420 nan 0.000 0.279 220 P C -1.418 175.682 177.300 -0.333 0.000 1.239 220 P CA 0.029 63.029 63.100 -0.167 0.000 0.789 220 P CB 0.471 32.047 31.700 -0.208 0.000 0.933 221 Y N 0.648 120.886 120.300 -0.104 0.000 2.425 221 Y HA 0.424 4.974 4.550 -0.000 0.000 0.344 221 Y C 0.810 176.554 175.900 -0.259 0.000 0.969 221 Y CA -0.881 57.102 58.100 -0.195 0.000 1.052 221 Y CB 2.099 40.435 38.460 -0.207 0.000 1.215 221 Y HN 0.173 nan 8.280 nan 0.000 0.451 222 R N 3.308 123.725 120.500 -0.137 0.000 2.248 222 R HA 0.279 4.619 4.340 -0.000 0.000 0.328 222 R C -1.179 174.962 176.300 -0.265 0.000 1.067 222 R CA -0.263 55.739 56.100 -0.164 0.000 0.924 222 R CB 0.403 30.628 30.300 -0.125 0.000 1.013 222 R HN 0.603 nan 8.270 nan 0.000 0.454 223 Q N 4.300 123.929 119.800 -0.285 0.000 2.310 223 Q HA 0.256 4.596 4.340 -0.000 0.000 0.270 223 Q C -0.501 175.427 176.000 -0.120 0.000 1.025 223 Q CA -0.721 54.872 55.803 -0.350 0.000 0.772 223 Q CB 2.102 30.370 28.738 -0.783 0.000 1.253 223 Q HN 0.585 nan 8.270 nan 0.000 0.450 224 V N -0.314 119.589 119.914 -0.018 0.000 2.975 224 V HA 0.932 5.052 4.120 -0.000 0.000 0.318 224 V C 0.029 176.241 176.094 0.198 0.000 1.077 224 V CA -0.789 61.594 62.300 0.138 0.000 1.000 224 V CB 1.855 33.767 31.823 0.150 0.000 1.066 224 V HN 0.492 nan 8.190 nan 0.000 0.452 225 V N -0.797 119.278 119.914 0.268 0.000 2.971 225 V HA 1.031 5.151 4.120 -0.000 0.000 0.309 225 V C 0.043 176.188 176.094 0.085 0.000 1.130 225 V CA 0.044 62.421 62.300 0.128 0.000 0.964 225 V CB 1.147 32.972 31.823 0.003 0.000 1.029 225 V HN 1.529 nan 8.190 nan 0.000 0.427 226 G N 1.526 110.297 108.800 -0.049 0.000 2.571 226 G HA2 0.753 4.713 3.960 -0.000 0.000 0.304 226 G HA3 0.753 4.713 3.960 -0.000 0.000 0.304 226 G C -1.694 172.923 174.900 -0.471 0.000 1.314 226 G CA -0.730 44.148 45.100 -0.369 0.000 0.975 226 G HN 0.611 nan 8.290 nan 0.000 0.485 227 F N 0.540 120.112 119.950 -0.631 0.000 2.427 227 F HA 0.606 5.133 4.527 -0.000 0.000 0.346 227 F C -0.432 174.995 175.800 -0.621 0.000 1.120 227 F CA -0.536 57.231 58.000 -0.389 0.000 1.033 227 F CB 1.933 40.782 39.000 -0.252 0.000 1.126 227 F HN 0.207 nan 8.300 nan 0.000 0.462 228 F N 0.957 120.945 119.950 0.063 0.000 2.520 228 F HA 0.341 4.868 4.527 -0.000 0.000 0.322 228 F C 0.154 175.944 175.800 -0.016 0.000 1.103 228 F CA -1.254 56.747 58.000 0.002 0.000 0.926 228 F CB 1.463 40.438 39.000 -0.042 0.000 1.154 228 F HN 0.306 nan 8.300 nan 0.000 0.453 229 E N 1.802 122.090 120.200 0.147 0.000 2.480 229 E HA 0.266 4.616 4.350 -0.000 0.000 0.258 229 E C -0.982 175.646 176.600 0.047 0.000 0.984 229 E CA 0.388 56.833 56.400 0.076 0.000 0.930 229 E CB 0.389 30.122 29.700 0.055 0.000 0.936 229 E HN 0.572 nan 8.360 nan 0.000 0.466 230 S N 3.105 118.815 115.700 0.017 0.000 2.667 230 S HA 0.236 4.706 4.470 -0.000 0.000 0.292 230 S C -1.117 173.519 174.600 0.059 0.000 1.126 230 S CA -0.992 57.184 58.200 -0.040 0.000 0.881 230 S CB 1.155 64.247 63.200 -0.180 0.000 1.132 230 S HN 0.609 nan 8.310 nan 0.000 0.492 231 D N 1.558 122.048 120.400 0.150 0.000 2.367 231 D HA 0.087 4.727 4.640 -0.000 0.000 0.255 231 D C 0.925 177.335 176.300 0.184 0.000 1.300 231 D CA 0.034 54.139 54.000 0.174 0.000 0.959 231 D CB 0.332 41.254 40.800 0.204 0.000 1.064 231 D HN 0.339 nan 8.370 nan 0.000 0.509 232 E N 1.645 121.907 120.200 0.104 0.000 2.209 232 E HA -0.173 4.177 4.350 -0.000 0.000 0.196 232 E C 1.737 178.367 176.600 0.050 0.000 0.993 232 E CA 0.855 57.302 56.400 0.079 0.000 0.819 232 E CB -0.160 29.577 29.700 0.061 0.000 0.745 232 E HN 0.610 nan 8.360 nan 0.000 0.477 233 S N -0.106 115.614 115.700 0.034 0.000 2.515 233 S HA -0.020 4.450 4.470 -0.000 0.000 0.231 233 S C 1.592 176.175 174.600 -0.027 0.000 0.987 233 S CA 0.687 58.894 58.200 0.011 0.000 0.936 233 S CB 0.123 63.328 63.200 0.008 0.000 0.766 233 S HN 0.165 nan 8.310 nan 0.000 0.528 234 K N -0.925 119.421 120.400 -0.091 0.000 2.443 234 K HA 0.246 4.566 4.320 -0.000 0.000 0.200 234 K C 0.475 176.798 176.600 -0.462 0.000 1.278 234 K CA 0.306 56.418 56.287 -0.292 0.000 0.925 234 K CB 0.182 32.357 32.500 -0.542 0.000 1.225 234 K HN 0.405 nan 8.250 nan 0.000 0.514 235 Y N 0.974 121.159 120.300 -0.191 0.000 2.458 235 Y HA 0.242 4.792 4.550 -0.000 0.000 0.256 235 Y C 0.843 176.633 175.900 -0.183 0.000 1.159 235 Y CA -0.406 57.395 58.100 -0.498 0.000 1.261 235 Y CB 0.853 38.938 38.460 -0.625 0.000 1.119 235 Y HN -0.137 nan 8.280 nan 0.000 0.524 236 S N 0.787 116.524 115.700 0.063 0.000 2.580 236 S HA -0.013 4.457 4.470 -0.000 0.000 0.274 236 S C 1.388 176.045 174.600 0.096 0.000 1.329 236 S CA -0.318 57.920 58.200 0.064 0.000 1.036 236 S CB 0.618 63.861 63.200 0.071 0.000 0.919 236 S HN 0.546 nan 8.310 nan 0.000 0.515 237 N N 2.889 121.597 118.700 0.013 0.000 2.223 237 N HA -0.139 4.601 4.740 -0.000 0.000 0.185 237 N C 0.875 176.471 175.510 0.145 0.000 1.016 237 N CA 2.006 55.090 53.050 0.058 0.000 0.863 237 N CB -0.213 38.302 38.487 0.046 0.000 0.983 237 N HN 0.635 nan 8.380 nan 0.000 0.429 238 D N -0.201 120.278 120.400 0.131 0.000 2.221 238 D HA -0.139 4.501 4.640 -0.000 0.000 0.204 238 D C 0.982 177.350 176.300 0.113 0.000 0.982 238 D CA 0.718 54.791 54.000 0.123 0.000 0.857 238 D CB -0.099 40.763 40.800 0.103 0.000 0.934 238 D HN 0.397 nan 8.370 nan 0.000 0.475 239 I N 0.767 121.409 120.570 0.120 0.000 3.874 239 I HA 0.001 4.171 4.170 -0.000 0.000 0.331 239 I C -0.589 175.623 176.117 0.157 0.000 1.489 239 I CA 0.001 61.369 61.300 0.113 0.000 1.187 239 I CB -0.301 37.752 38.000 0.088 0.000 1.150 239 I HN -0.221 nan 8.210 nan 0.000 0.412 240 D N 0.203 120.711 120.400 0.181 0.000 2.945 240 D HA -0.312 4.328 4.640 -0.000 0.000 0.225 240 D C 0.165 176.634 176.300 0.281 0.000 1.158 240 D CA 0.712 54.845 54.000 0.221 0.000 0.805 240 D CB -1.805 39.111 40.800 0.193 0.000 1.098 240 D HN 0.358 nan 8.370 nan 0.000 0.426 241 F N 1.548 121.582 119.950 0.139 0.000 2.538 241 F HA 0.262 4.789 4.527 0.000 0.000 0.371 241 F C -1.619 174.224 175.800 0.071 0.000 1.087 241 F CA -1.093 56.969 58.000 0.104 0.000 1.250 241 F CB 0.789 39.829 39.000 0.067 0.000 1.110 241 F HN -0.148 nan 8.300 nan 0.000 0.570 242 P HA 0.272 nan 4.420 nan 0.000 0.280 242 P C -0.566 176.744 177.300 0.015 0.000 1.272 242 P CA -0.412 62.600 63.100 -0.146 0.000 0.819 242 P CB 1.084 32.639 31.700 -0.242 0.000 1.122 243 G N -0.003 108.818 108.800 0.036 0.000 2.507 243 G HA2 0.557 4.517 3.960 -0.000 0.000 0.271 243 G HA3 0.557 4.517 3.960 -0.000 0.000 0.271 243 G C -0.947 173.920 174.900 -0.056 0.000 1.189 243 G CA -0.456 44.580 45.100 -0.107 0.000 0.859 243 G HN 0.558 nan 8.290 nan 0.000 0.542 244 F N -1.617 118.171 119.950 -0.269 0.000 2.668 244 F HA 0.760 5.286 4.527 -0.000 0.000 0.309 244 F C -0.801 174.873 175.800 -0.209 0.000 1.117 244 F CA -1.777 56.084 58.000 -0.232 0.000 0.951 244 F CB 2.256 41.118 39.000 -0.231 0.000 1.323 244 F HN 0.557 nan 8.300 nan 0.000 0.451 245 M N 4.319 123.923 119.600 0.007 0.000 2.182 245 M HA 0.661 5.140 4.480 -0.000 0.000 0.266 245 M C -2.052 174.247 176.300 -0.003 0.000 0.989 245 M CA -0.564 54.717 55.300 -0.033 0.000 1.003 245 M CB 1.730 34.304 32.600 -0.044 0.000 1.812 245 M HN 0.954 nan 8.290 nan 0.000 0.472 246 V N 0.923 120.780 119.914 -0.094 0.000 3.102 246 V HA 0.755 4.875 4.120 -0.000 0.000 0.312 246 V C -1.301 174.778 176.094 -0.025 0.000 1.135 246 V CA -0.625 61.558 62.300 -0.195 0.000 1.022 246 V CB 2.108 33.453 31.823 -0.797 0.000 1.056 246 V HN 0.921 nan 8.190 nan 0.000 0.436 247 E N 1.282 121.523 120.200 0.068 0.000 2.176 247 E HA 0.693 5.043 4.350 -0.000 0.000 0.267 247 E C -0.906 175.809 176.600 0.192 0.000 0.893 247 E CA -0.714 55.758 56.400 0.120 0.000 0.761 247 E CB 2.105 31.862 29.700 0.095 0.000 1.133 247 E HN 1.053 nan 8.360 nan 0.000 0.409 248 V N 1.296 121.376 119.914 0.276 0.000 3.158 248 V HA 0.545 4.665 4.120 -0.000 0.000 0.315 248 V C -2.179 174.082 176.094 0.277 0.000 1.148 248 V CA -1.920 60.572 62.300 0.320 0.000 1.042 248 V CB 1.053 33.099 31.823 0.372 0.000 1.101 248 V HN 0.570 nan 8.190 nan 0.000 0.448 249 P HA -0.187 nan 4.420 nan 0.000 0.218 249 P C 1.075 178.495 177.300 0.200 0.000 1.154 249 P CA 2.492 65.713 63.100 0.201 0.000 0.872 249 P CB -0.164 31.651 31.700 0.191 0.000 0.790 250 N N -1.717 117.139 118.700 0.261 0.000 2.398 250 N HA 0.203 4.943 4.740 -0.000 0.000 0.188 250 N C 0.716 176.428 175.510 0.337 0.000 1.122 250 N CA 0.763 53.972 53.050 0.264 0.000 0.866 250 N CB 0.117 38.754 38.487 0.249 0.000 0.970 250 N HN 0.201 nan 8.380 nan 0.000 0.462 251 G N -0.603 108.391 108.800 0.325 0.000 2.302 251 G HA2 0.101 4.061 3.960 -0.000 0.000 0.276 251 G HA3 0.101 4.061 3.960 -0.000 0.000 0.276 251 G C -1.752 173.273 174.900 0.208 0.000 1.316 251 G CA -0.761 44.481 45.100 0.238 0.000 0.988 251 G HN 0.130 nan 8.290 nan 0.000 0.479 252 I N 0.807 121.373 120.570 -0.007 0.000 2.377 252 I HA 0.568 4.738 4.170 -0.000 0.000 0.293 252 I C -0.717 175.310 176.117 -0.150 0.000 0.987 252 I CA -0.663 60.591 61.300 -0.077 0.000 1.185 252 I CB 1.486 39.324 38.000 -0.271 0.000 1.341 252 I HN 0.471 nan 8.210 nan 0.000 0.455 253 Y N 5.264 125.525 120.300 -0.065 0.000 2.562 253 Y HA 0.582 5.132 4.550 0.000 0.000 0.343 253 Y C -0.593 175.206 175.900 -0.168 0.000 1.025 253 Y CA -0.799 57.183 58.100 -0.197 0.000 1.082 253 Y CB 2.040 40.073 38.460 -0.713 0.000 1.264 253 Y HN 0.444 nan 8.280 nan 0.000 0.478 254 Y N -1.102 119.076 120.300 -0.203 0.000 2.562 254 Y HA 0.981 5.531 4.550 0.000 0.000 0.345 254 Y C -0.552 174.872 175.900 -0.792 0.000 1.045 254 Y CA -1.667 56.139 58.100 -0.490 0.000 1.028 254 Y CB 1.665 39.888 38.460 -0.395 0.000 1.297 254 Y HN 0.725 nan 8.280 nan 0.000 0.463 255 G N 0.957 108.796 108.800 -1.601 0.000 2.649 255 G HA2 0.670 4.630 3.960 -0.000 0.000 0.290 255 G HA3 0.670 4.630 3.960 -0.000 0.000 0.290 255 G C -2.436 171.731 174.900 -1.222 0.000 1.426 255 G CA -1.133 43.109 45.100 -1.431 0.000 0.794 255 G HN 0.557 nan 8.290 nan 0.000 0.483 256 F N 0.608 120.381 119.950 -0.295 0.000 2.576 256 F HA 0.593 5.120 4.527 -0.000 0.000 0.313 256 F C -1.975 173.854 175.800 0.049 0.000 1.078 256 F CA -1.848 56.115 58.000 -0.061 0.000 0.921 256 F CB 3.042 42.038 39.000 -0.007 0.000 1.232 256 F HN 0.235 nan 8.300 nan 0.000 0.459 257 P HA 0.025 nan 4.420 nan 0.000 0.274 257 P C -0.496 176.634 177.300 -0.283 0.000 1.246 257 P CA -0.296 62.852 63.100 0.080 0.000 0.795 257 P CB 1.252 33.003 31.700 0.085 0.000 1.006 258 S N 0.639 116.250 115.700 -0.148 0.000 2.510 258 S HA 0.279 4.749 4.470 -0.000 0.000 0.279 258 S C -0.797 173.701 174.600 -0.170 0.000 1.284 258 S CA -0.431 57.723 58.200 -0.077 0.000 1.059 258 S CB -1.147 62.071 63.200 0.030 0.000 0.901 258 S HN 0.199 nan 8.310 nan 0.000 0.491 259 F N 3.172 123.234 119.950 0.188 0.000 2.388 259 F HA 0.483 5.010 4.527 -0.000 0.000 0.358 259 F C 1.467 177.332 175.800 0.110 0.000 1.122 259 F CA -0.159 57.941 58.000 0.166 0.000 1.056 259 F CB 1.343 40.473 39.000 0.216 0.000 1.155 259 F HN 0.863 nan 8.300 nan 0.000 0.461 260 G N 2.203 111.152 108.800 0.248 0.000 2.321 260 G HA2 -0.044 3.916 3.960 -0.000 0.000 0.287 260 G HA3 -0.044 3.916 3.960 -0.000 0.000 0.287 260 G C 1.058 176.024 174.900 0.109 0.000 1.018 260 G CA 0.540 45.728 45.100 0.146 0.000 0.855 260 G HN 1.749 nan 8.290 nan 0.000 0.507 261 G N -2.299 106.567 108.800 0.109 0.000 2.143 261 G HA2 -0.162 3.797 3.960 -0.000 0.000 0.248 261 G HA3 -0.162 3.797 3.960 -0.000 0.000 0.248 261 G C 1.999 176.948 174.900 0.081 0.000 0.991 261 G CA 1.584 46.733 45.100 0.081 0.000 0.689 261 G HN 2.291 nan 8.290 nan 0.000 0.522 262 C N -0.339 119.034 119.300 0.122 0.000 2.472 262 C HA 0.539 4.999 4.460 -0.000 0.000 0.278 262 C C 1.829 176.922 174.990 0.171 0.000 1.447 262 C CA 0.254 59.339 59.018 0.111 0.000 1.773 262 C CB -1.307 26.532 27.740 0.165 0.000 1.793 262 C HN 2.474 nan 8.230 nan 0.000 0.544 263 G N 0.193 109.089 108.800 0.160 0.000 2.690 263 G HA2 -0.019 3.941 3.960 -0.000 0.000 0.686 263 G HA3 -0.019 3.941 3.960 -0.000 0.000 0.686 263 G C -0.794 174.206 174.900 0.166 0.000 1.277 263 G CA -0.219 44.969 45.100 0.147 0.000 0.799 263 G HN 1.126 nan 8.290 nan 0.000 0.613 264 L N 0.454 121.726 121.223 0.081 0.000 2.453 264 L HA 0.613 4.953 4.340 -0.000 0.000 0.272 264 L C 0.774 177.684 176.870 0.068 0.000 1.182 264 L CA -0.206 54.670 54.840 0.059 0.000 0.858 264 L CB 0.458 42.481 42.059 -0.060 0.000 1.120 264 L HN 0.739 nan 8.230 nan 0.000 0.474 265 K N 5.100 125.479 120.400 -0.036 0.000 2.206 265 K HA 0.549 4.869 4.320 -0.000 0.000 0.264 265 K C -1.597 174.960 176.600 -0.071 0.000 0.967 265 K CA -0.770 55.319 56.287 -0.330 0.000 0.844 265 K CB 1.525 33.535 32.500 -0.816 0.000 1.099 265 K HN 0.565 nan 8.250 nan 0.000 0.441 266 L N 2.299 123.482 121.223 -0.067 0.000 2.388 266 L HA 0.756 5.096 4.340 -0.000 0.000 0.264 266 L C -1.000 175.709 176.870 -0.268 0.000 0.998 266 L CA -0.104 54.670 54.840 -0.110 0.000 0.817 266 L CB 2.347 44.462 42.059 0.092 0.000 1.338 266 L HN 0.762 nan 8.230 nan 0.000 0.414 267 G N 1.442 109.813 108.800 -0.716 0.000 2.667 267 G HA2 0.439 4.399 3.960 -0.000 0.000 0.298 267 G HA3 0.439 4.399 3.960 -0.000 0.000 0.298 267 G C -2.451 172.107 174.900 -0.570 0.000 1.377 267 G CA -0.387 44.211 45.100 -0.837 0.000 0.964 267 G HN 0.475 nan 8.290 nan 0.000 0.493 268 Y N 2.541 122.660 120.300 -0.301 0.000 2.369 268 Y HA 0.374 4.924 4.550 0.000 0.000 0.337 268 Y C 1.014 176.833 175.900 -0.135 0.000 0.961 268 Y CA -1.645 56.225 58.100 -0.383 0.000 1.186 268 Y CB 1.420 39.718 38.460 -0.271 0.000 1.139 268 Y HN 0.604 nan 8.280 nan 0.000 0.494 269 N N 2.457 121.063 118.700 -0.157 0.000 2.333 269 N HA -0.126 4.614 4.740 -0.000 0.000 0.178 269 N C 0.881 176.169 175.510 -0.370 0.000 1.018 269 N CA 1.330 54.332 53.050 -0.080 0.000 0.882 269 N CB 0.453 38.954 38.487 0.024 0.000 0.984 269 N HN 0.734 nan 8.380 nan 0.000 0.434 270 T N 0.135 114.276 114.554 -0.688 0.000 2.833 270 T HA -0.057 4.293 4.350 -0.000 0.000 0.269 270 T C 0.380 174.758 174.700 -0.537 0.000 1.054 270 T CA 0.899 62.651 62.100 -0.581 0.000 1.135 270 T CB -0.146 68.436 68.868 -0.478 0.000 0.869 270 T HN 0.225 nan 8.240 nan 0.000 0.466 271 F N 0.585 119.940 119.950 -0.991 0.000 2.556 271 F HA 0.667 5.194 4.527 -0.000 0.000 0.327 271 F C 0.071 175.641 175.800 -0.382 0.000 1.059 271 F CA -0.783 56.888 58.000 -0.548 0.000 0.953 271 F CB 1.733 40.520 39.000 -0.355 0.000 1.227 271 F HN 0.079 nan 8.300 nan 0.000 0.478 272 G N 3.094 110.949 108.800 -1.576 0.000 2.556 272 G HA2 0.409 4.369 3.960 -0.000 0.000 0.294 272 G HA3 0.409 4.369 3.960 -0.000 0.000 0.294 272 G C -2.300 172.060 174.900 -0.900 0.000 1.516 272 G CA -1.024 43.395 45.100 -1.135 0.000 0.824 272 G HN 0.610 nan 8.290 nan 0.000 0.535 273 Q N 0.978 120.402 119.800 -0.626 0.000 2.286 273 Q HA 0.399 4.739 4.340 -0.000 0.000 0.257 273 Q C 0.144 175.990 176.000 -0.257 0.000 0.941 273 Q CA 0.010 55.577 55.803 -0.393 0.000 0.912 273 Q CB 1.312 29.799 28.738 -0.419 0.000 1.192 273 Q HN 0.435 nan 8.270 nan 0.000 0.410 274 K N 2.776 123.016 120.400 -0.268 0.000 2.379 274 K HA 0.310 4.630 4.320 -0.000 0.000 0.284 274 K C -0.309 176.119 176.600 -0.285 0.000 1.044 274 K CA -0.058 55.967 56.287 -0.438 0.000 0.974 274 K CB 0.094 32.367 32.500 -0.378 0.000 0.962 274 K HN 0.512 nan 8.250 nan 0.000 0.474 275 I N -1.520 118.878 120.570 -0.288 0.000 3.467 275 I HA 0.422 4.592 4.170 -0.000 0.000 0.314 275 I C -1.180 174.826 176.117 -0.186 0.000 1.177 275 I CA -1.212 59.978 61.300 -0.184 0.000 0.943 275 I CB 1.660 39.579 38.000 -0.136 0.000 1.338 275 I HN 0.380 nan 8.210 nan 0.000 0.482 276 D N 1.638 121.954 120.400 -0.140 0.000 2.308 276 D HA 0.525 5.165 4.640 -0.000 0.000 0.242 276 D C -1.881 174.304 176.300 -0.191 0.000 1.059 276 D CA -2.147 51.763 54.000 -0.150 0.000 0.830 276 D CB 2.080 42.831 40.800 -0.081 0.000 1.161 276 D HN 0.431 nan 8.370 nan 0.000 0.494 277 P HA -0.136 nan 4.420 nan 0.000 0.223 277 P C 0.100 177.288 177.300 -0.185 0.000 1.144 277 P CA 0.933 63.688 63.100 -0.575 0.000 0.783 277 P CB 0.427 31.234 31.700 -1.488 0.000 0.771 278 D N -0.842 119.554 120.400 -0.007 0.000 2.346 278 D HA -0.005 4.635 4.640 -0.000 0.000 0.206 278 D C 1.535 177.906 176.300 0.118 0.000 1.001 278 D CA 1.281 55.396 54.000 0.192 0.000 0.871 278 D CB 0.068 40.994 40.800 0.209 0.000 0.943 278 D HN 0.330 nan 8.370 nan 0.000 0.518 279 T N -2.077 112.505 114.554 0.047 0.000 3.111 279 T HA 0.230 4.580 4.350 -0.000 0.000 0.284 279 T C 0.811 175.528 174.700 0.029 0.000 0.983 279 T CA -0.443 61.681 62.100 0.041 0.000 0.900 279 T CB 0.157 69.041 68.868 0.027 0.000 1.132 279 T HN 0.018 nan 8.240 nan 0.000 0.531 280 I N 2.430 123.007 120.570 0.012 0.000 2.710 280 I HA 0.162 4.332 4.170 -0.000 0.000 0.286 280 I C 0.056 176.197 176.117 0.039 0.000 1.181 280 I CA -0.119 61.189 61.300 0.013 0.000 1.430 280 I CB 0.524 38.512 38.000 -0.021 0.000 1.367 280 I HN 0.274 nan 8.210 nan 0.000 0.577 281 N N 6.502 125.236 118.700 0.056 0.000 2.437 281 N HA 0.207 4.947 4.740 -0.000 0.000 0.243 281 N C 0.089 175.627 175.510 0.046 0.000 1.041 281 N CA -0.620 52.451 53.050 0.035 0.000 0.940 281 N CB 0.510 38.995 38.487 -0.004 0.000 1.133 281 N HN 0.575 nan 8.380 nan 0.000 0.506 282 R N 1.976 122.500 120.500 0.040 0.000 2.423 282 R HA 0.024 4.364 4.340 -0.000 0.000 0.248 282 R C -0.257 176.085 176.300 0.070 0.000 1.019 282 R CA 0.148 56.285 56.100 0.061 0.000 1.119 282 R CB 0.041 30.366 30.300 0.042 0.000 1.176 282 R HN 0.614 nan 8.270 nan 0.000 0.526 283 E N 1.174 121.401 120.200 0.045 0.000 2.146 283 E HA 0.070 4.420 4.350 -0.000 0.000 0.282 283 E C -1.121 175.532 176.600 0.088 0.000 0.989 283 E CA -0.663 55.773 56.400 0.059 0.000 0.799 283 E CB 0.657 30.362 29.700 0.009 0.000 1.088 283 E HN -0.042 nan 8.360 nan 0.000 0.397 284 F N 3.963 123.924 119.950 0.019 0.000 2.484 284 F HA 0.371 4.898 4.527 0.000 0.000 0.360 284 F C 1.252 177.066 175.800 0.023 0.000 1.101 284 F CA 1.458 59.481 58.000 0.038 0.000 1.251 284 F CB 0.887 39.909 39.000 0.038 0.000 1.132 284 F HN 0.714 nan 8.300 nan 0.000 0.570 285 G N 3.289 111.876 108.800 -0.355 0.000 2.194 285 G HA2 -0.286 3.674 3.960 -0.000 0.000 0.236 285 G HA3 -0.286 3.674 3.960 -0.000 0.000 0.236 285 G C 0.792 175.621 174.900 -0.119 0.000 0.987 285 G CA 0.388 45.413 45.100 -0.126 0.000 0.635 285 G HN 1.447 nan 8.290 nan 0.000 0.520 286 V N -2.746 117.048 119.914 -0.200 0.000 2.759 286 V HA 0.276 4.396 4.120 -0.000 0.000 0.256 286 V C 1.108 176.945 176.094 -0.428 0.000 1.080 286 V CA 1.192 63.292 62.300 -0.333 0.000 1.101 286 V CB -0.718 30.811 31.823 -0.490 0.000 0.698 286 V HN 0.451 nan 8.190 nan 0.000 0.477 287 Y N 0.922 121.182 120.300 -0.067 0.000 2.364 287 Y HA 0.557 5.107 4.550 -0.000 0.000 0.340 287 Y C -1.369 174.506 175.900 -0.041 0.000 0.975 287 Y CA -2.679 55.401 58.100 -0.033 0.000 1.089 287 Y CB 1.607 40.063 38.460 -0.008 0.000 1.192 287 Y HN -0.119 nan 8.280 nan 0.000 0.454 288 P HA -0.160 nan 4.420 nan 0.000 0.221 288 P C 0.332 177.680 177.300 0.079 0.000 1.145 288 P CA 1.460 64.609 63.100 0.082 0.000 0.795 288 P CB 0.552 32.293 31.700 0.069 0.000 0.775 289 E N 0.166 120.431 120.200 0.109 0.000 2.150 289 E HA -0.138 4.212 4.350 -0.000 0.000 0.193 289 E C 1.725 178.390 176.600 0.108 0.000 0.985 289 E CA 0.916 57.376 56.400 0.101 0.000 0.814 289 E CB -0.903 28.880 29.700 0.138 0.000 0.752 289 E HN 0.239 nan 8.360 nan 0.000 0.466 290 D N 0.618 121.038 120.400 0.034 0.000 2.160 290 D HA -0.241 4.399 4.640 -0.000 0.000 0.189 290 D C 1.860 178.147 176.300 -0.022 0.000 1.003 290 D CA 1.671 55.561 54.000 -0.183 0.000 0.846 290 D CB -0.190 40.207 40.800 -0.672 0.000 0.949 290 D HN 0.336 nan 8.370 nan 0.000 0.446 291 E N -0.144 120.103 120.200 0.077 0.000 2.190 291 E HA -0.076 4.274 4.350 -0.000 0.000 0.191 291 E C 1.993 178.738 176.600 0.243 0.000 0.978 291 E CA 0.767 57.375 56.400 0.347 0.000 0.839 291 E CB 0.168 30.106 29.700 0.396 0.000 0.787 291 E HN 0.233 nan 8.360 nan 0.000 0.473 292 S N 0.436 116.221 115.700 0.141 0.000 2.368 292 S HA -0.171 4.299 4.470 -0.000 0.000 0.225 292 S C 1.680 176.322 174.600 0.070 0.000 1.030 292 S CA 1.468 59.721 58.200 0.088 0.000 0.999 292 S CB -0.681 62.551 63.200 0.053 0.000 0.844 292 S HN 0.317 nan 8.310 nan 0.000 0.459 293 N N 1.358 120.106 118.700 0.081 0.000 2.166 293 N HA 0.042 4.782 4.740 -0.000 0.000 0.186 293 N C 1.747 177.322 175.510 0.107 0.000 1.019 293 N CA 1.395 54.465 53.050 0.034 0.000 0.856 293 N CB -0.342 38.169 38.487 0.040 0.000 0.993 293 N HN 0.392 nan 8.380 nan 0.000 0.426 294 L N 0.547 121.876 121.223 0.177 0.000 2.044 294 L HA -0.057 4.282 4.340 -0.000 0.000 0.205 294 L C 2.310 179.192 176.870 0.019 0.000 1.075 294 L CA 0.966 55.914 54.840 0.180 0.000 0.747 294 L CB -0.301 41.956 42.059 0.331 0.000 0.903 294 L HN 0.095 nan 8.230 nan 0.000 0.435 295 R N 0.117 120.596 120.500 -0.034 0.000 2.148 295 R HA -0.082 4.258 4.340 -0.000 0.000 0.227 295 R C 2.390 178.636 176.300 -0.091 0.000 1.103 295 R CA 1.070 57.084 56.100 -0.143 0.000 0.983 295 R CB -0.374 29.875 30.300 -0.084 0.000 0.874 295 R HN 0.345 nan 8.270 nan 0.000 0.451 296 A N 0.663 123.463 122.820 -0.033 0.000 1.933 296 A HA -0.186 4.134 4.320 -0.000 0.000 0.218 296 A C 1.877 179.419 177.584 -0.071 0.000 1.175 296 A CA 1.015 53.022 52.037 -0.050 0.000 0.628 296 A CB -0.477 18.510 19.000 -0.022 0.000 0.814 296 A HN 0.363 nan 8.150 nan 0.000 0.444 297 F N 0.508 120.333 119.950 -0.208 0.000 2.098 297 F HA -0.048 4.479 4.527 -0.000 0.000 0.294 297 F C 1.916 177.639 175.800 -0.128 0.000 1.107 297 F CA 1.588 59.437 58.000 -0.252 0.000 1.234 297 F CB -0.277 38.364 39.000 -0.600 0.000 1.002 297 F HN 0.121 nan 8.300 nan 0.000 0.472 298 L N 0.205 121.424 121.223 -0.006 0.000 2.042 298 L HA -0.226 4.114 4.340 -0.000 0.000 0.210 298 L C 2.414 179.139 176.870 -0.240 0.000 1.076 298 L CA 1.754 56.513 54.840 -0.136 0.000 0.749 298 L CB -0.871 41.045 42.059 -0.239 0.000 0.893 298 L HN 0.177 nan 8.230 nan 0.000 0.432 299 E N 0.390 120.450 120.200 -0.232 0.000 2.153 299 E HA -0.257 4.093 4.350 -0.000 0.000 0.194 299 E C 1.927 178.344 176.600 -0.304 0.000 0.988 299 E CA 1.412 57.676 56.400 -0.226 0.000 0.811 299 E CB 0.124 29.717 29.700 -0.179 0.000 0.746 299 E HN 0.428 nan 8.360 nan 0.000 0.466 300 E N -1.736 118.195 120.200 -0.449 0.000 2.166 300 E HA -0.024 4.326 4.350 -0.000 0.000 0.192 300 E C 1.069 177.121 176.600 -0.913 0.000 0.967 300 E CA 0.913 56.885 56.400 -0.713 0.000 0.840 300 E CB -0.170 28.965 29.700 -0.941 0.000 0.795 300 E HN 0.382 nan 8.360 nan 0.000 0.470 301 Y N -1.031 118.934 120.300 -0.559 0.000 2.535 301 Y HA 0.416 4.966 4.550 -0.000 0.000 0.266 301 Y C 0.614 176.346 175.900 -0.280 0.000 1.088 301 Y CA 0.175 57.968 58.100 -0.512 0.000 1.285 301 Y CB 0.678 38.643 38.460 -0.824 0.000 1.166 301 Y HN -0.092 nan 8.280 nan 0.000 0.525 302 M N 1.622 121.153 119.600 -0.114 0.000 2.850 302 M HA 0.238 4.718 4.480 -0.000 0.000 0.288 302 M C -2.199 174.059 176.300 -0.071 0.000 1.450 302 M CA -1.221 54.103 55.300 0.041 0.000 0.555 302 M CB 1.504 34.161 32.600 0.095 0.000 1.507 302 M HN -0.180 nan 8.290 nan 0.000 0.415 303 P HA -0.158 nan 4.420 nan 0.000 0.217 303 P C 1.286 178.547 177.300 -0.065 0.000 1.148 303 P CA 1.768 64.813 63.100 -0.092 0.000 0.828 303 P CB 0.094 31.744 31.700 -0.083 0.000 0.783 304 G N -0.340 108.493 108.800 0.054 0.000 2.679 304 G HA2 0.059 4.019 3.960 -0.000 0.000 0.212 304 G HA3 0.059 4.019 3.960 -0.000 0.000 0.212 304 G C 1.298 176.100 174.900 -0.164 0.000 1.137 304 G CA 0.569 45.733 45.100 0.105 0.000 0.787 304 G HN 0.444 nan 8.290 nan 0.000 0.534 305 A N -0.120 122.379 122.820 -0.535 0.000 2.574 305 A HA 0.327 4.647 4.320 -0.000 0.000 0.283 305 A C 0.857 178.239 177.584 -0.337 0.000 1.270 305 A CA -0.452 51.200 52.037 -0.642 0.000 0.945 305 A CB -0.289 18.022 19.000 -1.148 0.000 1.127 305 A HN 0.327 nan 8.150 nan 0.000 0.522 306 N N 0.548 119.096 118.700 -0.253 0.000 2.714 306 N HA 0.270 5.010 4.740 -0.000 0.000 0.298 306 N C 0.673 176.126 175.510 -0.095 0.000 1.298 306 N CA 0.025 52.925 53.050 -0.249 0.000 1.007 306 N CB 0.090 38.445 38.487 -0.221 0.000 1.318 306 N HN 0.427 nan 8.380 nan 0.000 0.516 307 G N -0.103 108.701 108.800 0.006 0.000 2.606 307 G HA2 0.167 4.127 3.960 -0.000 0.000 0.262 307 G HA3 0.167 4.127 3.960 -0.000 0.000 0.262 307 G C -0.343 174.664 174.900 0.179 0.000 1.394 307 G CA -0.459 44.684 45.100 0.072 0.000 1.044 307 G HN 0.355 nan 8.290 nan 0.000 0.553 308 E N -0.607 119.667 120.200 0.123 0.000 2.442 308 E HA 0.030 4.380 4.350 -0.000 0.000 0.262 308 E C -0.407 176.263 176.600 0.117 0.000 1.004 308 E CA -0.264 56.205 56.400 0.113 0.000 0.928 308 E CB 1.140 30.870 29.700 0.050 0.000 0.937 308 E HN 0.213 nan 8.360 nan 0.000 0.446 309 L N 3.704 124.963 121.223 0.062 0.000 2.418 309 L HA -0.009 4.331 4.340 -0.000 0.000 0.274 309 L C 0.652 177.404 176.870 -0.196 0.000 1.135 309 L CA 0.761 55.474 54.840 -0.211 0.000 0.870 309 L CB 0.374 42.316 42.059 -0.196 0.000 1.154 309 L HN 0.443 nan 8.230 nan 0.000 0.462 310 K N 4.229 124.485 120.400 -0.240 0.000 2.202 310 K HA 0.186 4.506 4.320 -0.000 0.000 0.201 310 K C 0.370 176.831 176.600 -0.233 0.000 1.051 310 K CA 0.322 56.507 56.287 -0.171 0.000 0.977 310 K CB 0.367 32.800 32.500 -0.112 0.000 0.792 310 K HN 0.609 nan 8.250 nan 0.000 0.469 311 R N -0.402 119.919 120.500 -0.299 0.000 2.692 311 R HA 0.382 4.722 4.340 -0.000 0.000 0.269 311 R C -1.772 174.307 176.300 -0.369 0.000 1.030 311 R CA -0.618 55.284 56.100 -0.329 0.000 0.882 311 R CB 1.890 31.892 30.300 -0.497 0.000 1.250 311 R HN 0.150 nan 8.270 nan 0.000 0.465 312 G N 0.496 109.061 108.800 -0.393 0.000 2.659 312 G HA2 0.760 4.720 3.960 -0.000 0.000 0.296 312 G HA3 0.760 4.720 3.960 -0.000 0.000 0.296 312 G C -1.831 173.034 174.900 -0.059 0.000 1.369 312 G CA -0.287 44.456 45.100 -0.596 0.000 0.937 312 G HN 0.682 nan 8.290 nan 0.000 0.485 313 A N 0.108 123.022 122.820 0.155 0.000 2.515 313 A HA 0.799 5.119 4.320 -0.000 0.000 0.298 313 A C -1.280 176.468 177.584 0.273 0.000 1.059 313 A CA -0.569 51.604 52.037 0.226 0.000 0.698 313 A CB 2.078 21.189 19.000 0.186 0.000 1.289 313 A HN 1.295 nan 8.150 nan 0.000 0.404 314 V N 0.928 121.001 119.914 0.265 0.000 2.409 314 V HA 0.600 4.720 4.120 -0.000 0.000 0.291 314 V C -0.142 176.064 176.094 0.188 0.000 1.020 314 V CA -0.471 61.945 62.300 0.194 0.000 0.848 314 V CB 0.844 32.768 31.823 0.167 0.000 0.990 314 V HN 1.227 nan 8.190 nan 0.000 0.430 315 C N 6.484 125.793 119.300 0.015 0.000 3.154 315 C HA 0.826 5.286 4.460 -0.000 0.000 0.312 315 C C -0.669 174.298 174.990 -0.040 0.000 1.349 315 C CA -0.683 58.302 59.018 -0.056 0.000 1.518 315 C CB 1.949 29.502 27.740 -0.312 0.000 1.934 315 C HN 0.894 nan 8.230 nan 0.000 0.462 316 M N 3.398 123.009 119.600 0.019 0.000 2.456 316 M HA 0.497 4.977 4.480 -0.000 0.000 0.324 316 M C -1.396 175.026 176.300 0.203 0.000 1.124 316 M CA -0.378 54.940 55.300 0.030 0.000 0.959 316 M CB 1.688 34.285 32.600 -0.005 0.000 1.692 316 M HN 0.588 nan 8.290 nan 0.000 0.444 317 Y N 0.365 120.692 120.300 0.046 0.000 2.453 317 Y HA 0.565 5.115 4.550 -0.000 0.000 0.326 317 Y C 0.277 176.242 175.900 0.108 0.000 1.186 317 Y CA -1.566 56.578 58.100 0.073 0.000 1.200 317 Y CB 1.914 40.405 38.460 0.052 0.000 1.247 317 Y HN 0.496 nan 8.280 nan 0.000 0.482 318 T N 3.007 117.725 114.554 0.273 0.000 3.038 318 T HA 0.324 4.674 4.350 -0.000 0.000 0.344 318 T C -0.480 174.319 174.700 0.166 0.000 1.054 318 T CA -0.916 61.293 62.100 0.182 0.000 1.092 318 T CB 0.204 69.148 68.868 0.127 0.000 1.031 318 T HN 0.308 nan 8.240 nan 0.000 0.482 319 K N 2.210 122.741 120.400 0.220 0.000 2.144 319 K HA 0.623 4.943 4.320 -0.000 0.000 0.270 319 K C 0.764 177.431 176.600 0.112 0.000 1.005 319 K CA -0.761 55.627 56.287 0.169 0.000 0.932 319 K CB 0.988 33.617 32.500 0.214 0.000 1.021 319 K HN 0.588 nan 8.250 nan 0.000 0.462 320 T N -1.455 113.146 114.554 0.079 0.000 2.936 320 T HA 0.293 4.643 4.350 -0.000 0.000 0.282 320 T C 1.428 176.156 174.700 0.047 0.000 1.003 320 T CA -0.937 61.196 62.100 0.054 0.000 1.005 320 T CB 0.638 69.537 68.868 0.052 0.000 1.097 320 T HN 0.421 nan 8.240 nan 0.000 0.532 321 L N 0.590 121.836 121.223 0.037 0.000 2.083 321 L HA -0.022 4.318 4.340 -0.000 0.000 0.209 321 L C 2.031 178.905 176.870 0.006 0.000 1.083 321 L CA 1.648 56.504 54.840 0.027 0.000 0.752 321 L CB -0.537 41.538 42.059 0.026 0.000 0.899 321 L HN 0.821 nan 8.230 nan 0.000 0.433 322 D N -1.524 118.879 120.400 0.005 0.000 2.349 322 D HA -0.068 4.572 4.640 -0.000 0.000 0.214 322 D C 0.524 176.691 176.300 -0.222 0.000 1.063 322 D CA -0.083 53.892 54.000 -0.042 0.000 0.847 322 D CB -0.076 40.771 40.800 0.079 0.000 0.933 322 D HN 0.276 nan 8.370 nan 0.000 0.513 323 E N -0.528 119.606 120.200 -0.110 0.000 3.170 323 E HA -0.210 4.140 4.350 -0.000 0.000 0.284 323 E C -0.437 176.136 176.600 -0.045 0.000 0.967 323 E CA 0.693 57.044 56.400 -0.082 0.000 0.919 323 E CB -1.303 28.315 29.700 -0.137 0.000 1.469 323 E HN 0.582 nan 8.360 nan 0.000 0.444 324 H N -0.709 118.470 119.070 0.182 0.000 2.533 324 H HA 0.310 4.866 4.556 -0.000 0.000 0.343 324 H C 0.799 176.235 175.328 0.180 0.000 1.160 324 H CA -0.590 55.572 56.048 0.190 0.000 1.218 324 H CB 0.497 30.359 29.762 0.167 0.000 1.566 324 H HN -0.145 nan 8.280 nan 0.000 0.522 325 F N 0.635 120.708 119.950 0.205 0.000 2.527 325 F HA 0.153 4.680 4.527 -0.000 0.000 0.316 325 F C 1.057 176.735 175.800 -0.203 0.000 1.258 325 F CA -0.335 57.459 58.000 -0.343 0.000 1.314 325 F CB -0.029 38.432 39.000 -0.898 0.000 1.200 325 F HN 0.255 nan 8.300 nan 0.000 0.577 326 I N 2.274 122.720 120.570 -0.206 0.000 2.448 326 I HA 0.348 4.518 4.170 -0.000 0.000 0.281 326 I C -1.021 175.006 176.117 -0.150 0.000 1.027 326 I CA -0.024 61.214 61.300 -0.103 0.000 1.111 326 I CB 1.071 39.001 38.000 -0.116 0.000 1.236 326 I HN 0.297 nan 8.210 nan 0.000 0.452 327 I N 5.585 126.148 120.570 -0.011 0.000 2.503 327 I HA 0.474 4.644 4.170 -0.000 0.000 0.282 327 I C -1.146 175.008 176.117 0.062 0.000 1.059 327 I CA -0.184 61.123 61.300 0.010 0.000 1.081 327 I CB 1.584 39.588 38.000 0.006 0.000 1.210 327 I HN 0.470 nan 8.210 nan 0.000 0.450 328 D N 4.674 125.092 120.400 0.031 0.000 2.764 328 D HA 0.449 5.089 4.640 -0.000 0.000 0.293 328 D C -1.350 174.966 176.300 0.026 0.000 1.287 328 D CA -0.387 53.632 54.000 0.032 0.000 0.768 328 D CB 1.824 42.638 40.800 0.023 0.000 1.288 328 D HN 0.194 nan 8.370 nan 0.000 0.426 329 L N 1.341 122.585 121.223 0.034 0.000 2.399 329 L HA 0.276 4.616 4.340 -0.000 0.000 0.266 329 L C 0.691 177.607 176.870 0.077 0.000 1.114 329 L CA -0.737 54.138 54.840 0.058 0.000 0.804 329 L CB 0.796 42.889 42.059 0.057 0.000 1.146 329 L HN 0.447 nan 8.230 nan 0.000 0.451 330 H N 4.629 123.708 119.070 0.015 0.000 2.886 330 H HA 0.049 4.605 4.556 -0.000 0.000 0.329 330 H C -1.736 173.588 175.328 -0.006 0.000 1.044 330 H CA -1.715 54.345 56.048 0.019 0.000 1.456 330 H CB 1.420 31.228 29.762 0.076 0.000 1.464 330 H HN 0.332 nan 8.280 nan 0.000 0.573 331 P HA -0.154 nan 4.420 nan 0.000 0.218 331 P C 0.177 177.532 177.300 0.093 0.000 1.146 331 P CA 1.435 64.587 63.100 0.087 0.000 0.813 331 P CB 0.430 32.129 31.700 -0.003 0.000 0.778 332 E N -2.130 118.178 120.200 0.178 0.000 2.498 332 E HA 0.067 4.417 4.350 -0.000 0.000 0.203 332 E C 0.105 176.274 176.600 -0.717 0.000 1.013 332 E CA 0.029 56.243 56.400 -0.311 0.000 0.927 332 E CB 0.162 29.586 29.700 -0.459 0.000 1.012 332 E HN 0.436 nan 8.360 nan 0.000 0.482 333 H N -0.065 118.968 119.070 -0.062 0.000 3.108 333 H HA 0.102 4.658 4.556 -0.000 0.000 0.301 333 H C 0.424 175.746 175.328 -0.010 0.000 1.139 333 H CA -0.380 55.600 56.048 -0.113 0.000 1.552 333 H CB 1.415 30.999 29.762 -0.295 0.000 1.663 333 H HN 0.051 nan 8.280 nan 0.000 0.517 334 S N 1.673 117.425 115.700 0.085 0.000 2.500 334 S HA -0.173 4.297 4.470 -0.000 0.000 0.239 334 S C 1.187 175.826 174.600 0.066 0.000 0.989 334 S CA 0.969 59.209 58.200 0.067 0.000 0.951 334 S CB -0.125 63.100 63.200 0.042 0.000 0.759 334 S HN 0.608 nan 8.310 nan 0.000 0.523 335 N N 0.868 119.611 118.700 0.072 0.000 2.268 335 N HA 0.136 4.876 4.740 -0.000 0.000 0.204 335 N C -0.465 175.066 175.510 0.035 0.000 1.124 335 N CA -0.193 52.885 53.050 0.048 0.000 0.838 335 N CB 0.134 38.646 38.487 0.041 0.000 0.994 335 N HN 0.333 nan 8.380 nan 0.000 0.489 336 V N 0.857 120.806 119.914 0.057 0.000 2.531 336 V HA 0.407 4.527 4.120 -0.000 0.000 0.301 336 V C -0.545 175.588 176.094 0.066 0.000 1.034 336 V CA -0.919 61.406 62.300 0.041 0.000 0.865 336 V CB 2.110 33.953 31.823 0.033 0.000 0.995 336 V HN -0.071 nan 8.190 nan 0.000 0.424 337 V N 5.705 125.636 119.914 0.028 0.000 2.459 337 V HA 0.557 4.677 4.120 -0.000 0.000 0.295 337 V C -0.358 175.742 176.094 0.010 0.000 1.029 337 V CA -0.610 61.705 62.300 0.025 0.000 0.874 337 V CB 1.897 33.729 31.823 0.014 0.000 0.985 337 V HN 0.579 nan 8.190 nan 0.000 0.438 338 I N 3.593 124.167 120.570 0.008 0.000 2.404 338 I HA 0.721 4.891 4.170 -0.000 0.000 0.293 338 I C 0.244 176.362 176.117 0.001 0.000 0.992 338 I CA -0.550 60.745 61.300 -0.008 0.000 1.149 338 I CB 1.625 39.602 38.000 -0.037 0.000 1.315 338 I HN 0.734 nan 8.210 nan 0.000 0.446 339 A N 5.329 128.168 122.820 0.032 0.000 2.409 339 A HA 0.892 5.212 4.320 -0.000 0.000 0.300 339 A C -0.367 177.265 177.584 0.080 0.000 1.273 339 A CA -0.308 51.784 52.037 0.093 0.000 0.774 339 A CB 1.034 20.157 19.000 0.204 0.000 1.144 339 A HN 0.910 nan 8.150 nan 0.000 0.472 340 A N 0.911 123.592 122.820 -0.231 0.000 2.583 340 A HA 0.841 5.161 4.320 -0.000 0.000 0.289 340 A C 0.704 177.959 177.584 -0.548 0.000 1.151 340 A CA -0.070 51.824 52.037 -0.238 0.000 0.695 340 A CB 0.250 19.206 19.000 -0.074 0.000 1.290 340 A HN 2.548 nan 8.150 nan 0.000 0.419 341 G N -1.063 107.587 108.800 -0.249 0.000 2.366 341 G HA2 -0.215 3.745 3.960 -0.000 0.000 0.299 341 G HA3 -0.215 3.745 3.960 -0.000 0.000 0.299 341 G C 0.119 174.872 174.900 -0.245 0.000 1.020 341 G CA 0.736 45.736 45.100 -0.168 0.000 1.026 341 G HN 0.960 nan 8.290 nan 0.000 0.512 342 F N 0.866 120.766 119.950 -0.082 0.000 2.805 342 F HA 0.145 4.672 4.527 0.000 0.000 0.301 342 F C 1.991 177.737 175.800 -0.090 0.000 1.196 342 F CA 0.743 58.569 58.000 -0.289 0.000 1.439 342 F CB 0.002 38.656 39.000 -0.577 0.000 1.117 342 F HN 0.351 nan 8.300 nan 0.000 0.581 343 S N 0.474 116.236 115.700 0.104 0.000 3.425 343 S HA -0.215 4.255 4.470 -0.000 0.000 0.377 343 S C 1.658 176.211 174.600 -0.078 0.000 0.989 343 S CA 0.666 58.922 58.200 0.094 0.000 1.183 343 S CB -1.821 61.491 63.200 0.187 0.000 0.908 343 S HN 1.029 nan 8.310 nan 0.000 0.472 344 G N 0.610 109.221 108.800 -0.314 0.000 2.184 344 G HA2 -0.334 3.626 3.960 -0.000 0.000 0.264 344 G HA3 -0.334 3.626 3.960 -0.000 0.000 0.264 344 G C -0.093 174.564 174.900 -0.406 0.000 0.975 344 G CA 1.020 45.528 45.100 -0.987 0.000 0.642 344 G HN 1.524 nan 8.290 nan 0.000 0.536 345 H N -3.621 115.404 119.070 -0.075 0.000 2.750 345 H HA 0.556 5.112 4.556 -0.000 0.000 0.239 345 H C 1.455 177.037 175.328 0.423 0.000 1.210 345 H CA 0.404 56.531 56.048 0.132 0.000 0.936 345 H CB 0.269 30.138 29.762 0.178 0.000 2.074 345 H HN 0.321 nan 8.280 nan 0.000 0.622 346 G N -0.353 108.472 108.800 0.042 0.000 2.921 346 G HA2 -0.089 3.871 3.960 -0.000 0.000 0.213 346 G HA3 -0.089 3.871 3.960 -0.000 0.000 0.213 346 G C 0.903 175.743 174.900 -0.099 0.000 1.143 346 G CA -0.123 44.911 45.100 -0.109 0.000 0.764 346 G HN 0.375 nan 8.290 nan 0.000 0.542 347 F N 2.888 122.773 119.950 -0.107 0.000 2.126 347 F HA -0.122 4.405 4.527 0.000 0.000 0.299 347 F C 2.850 178.667 175.800 0.028 0.000 1.096 347 F CA 2.056 60.010 58.000 -0.076 0.000 1.255 347 F CB 0.144 39.094 39.000 -0.083 0.000 0.997 347 F HN 0.222 nan 8.300 nan 0.000 0.479 348 K N -0.854 119.570 120.400 0.041 0.000 2.218 348 K HA -0.229 4.091 4.320 -0.000 0.000 0.205 348 K C 1.567 178.151 176.600 -0.028 0.000 1.046 348 K CA 2.067 58.337 56.287 -0.030 0.000 0.933 348 K CB -1.048 31.293 32.500 -0.264 0.000 0.728 348 K HN 0.312 nan 8.250 nan 0.000 0.454 349 F N 2.219 122.189 119.950 0.032 0.000 2.776 349 F HA 0.077 4.605 4.527 0.000 0.000 0.300 349 F C 2.450 178.100 175.800 -0.250 0.000 1.116 349 F CA 0.455 58.416 58.000 -0.065 0.000 1.375 349 F CB 0.049 39.051 39.000 0.004 0.000 1.109 349 F HN 0.139 nan 8.300 nan 0.000 0.585 350 S N -0.003 115.577 115.700 -0.200 0.000 2.387 350 S HA -0.275 4.195 4.470 -0.000 0.000 0.230 350 S C 2.234 176.607 174.600 -0.377 0.000 1.035 350 S CA 1.627 59.599 58.200 -0.380 0.000 1.014 350 S CB -1.154 61.677 63.200 -0.616 0.000 0.836 350 S HN 0.450 nan 8.310 nan 0.000 0.466 351 S N 1.980 117.317 115.700 -0.604 0.000 2.368 351 S HA 0.082 4.552 4.470 -0.000 0.000 0.224 351 S C 2.142 176.453 174.600 -0.481 0.000 1.029 351 S CA 0.878 58.602 58.200 -0.794 0.000 0.988 351 S CB -1.586 60.604 63.200 -1.683 0.000 0.838 351 S HN 0.683 nan 8.310 nan 0.000 0.462 352 G N 1.391 109.958 108.800 -0.388 0.000 2.402 352 G HA2 -0.084 3.876 3.960 -0.000 0.000 0.216 352 G HA3 -0.084 3.876 3.960 -0.000 0.000 0.216 352 G C 1.438 176.165 174.900 -0.289 0.000 1.162 352 G CA 0.908 45.835 45.100 -0.289 0.000 0.777 352 G HN 0.470 nan 8.290 nan 0.000 0.539 353 V N 1.607 121.380 119.914 -0.234 0.000 2.407 353 V HA -0.064 4.056 4.120 -0.000 0.000 0.248 353 V C 3.114 179.087 176.094 -0.201 0.000 1.055 353 V CA 1.828 64.006 62.300 -0.204 0.000 1.049 353 V CB -0.952 30.739 31.823 -0.220 0.000 0.662 353 V HN 0.430 nan 8.190 nan 0.000 0.455 354 G N -0.444 108.208 108.800 -0.246 0.000 2.442 354 G HA2 -0.306 3.654 3.960 -0.000 0.000 0.219 354 G HA3 -0.306 3.654 3.960 -0.000 0.000 0.219 354 G C 1.531 176.328 174.900 -0.172 0.000 1.141 354 G CA 1.008 45.970 45.100 -0.231 0.000 0.763 354 G HN 0.601 nan 8.290 nan 0.000 0.554 355 E N -0.097 119.999 120.200 -0.173 0.000 2.072 355 E HA -0.075 4.275 4.350 -0.000 0.000 0.191 355 E C 2.590 179.144 176.600 -0.077 0.000 0.985 355 E CA 0.917 57.253 56.400 -0.106 0.000 0.801 355 E CB -0.069 29.579 29.700 -0.085 0.000 0.750 355 E HN 0.233 nan 8.360 nan 0.000 0.452 356 V N 1.456 121.291 119.914 -0.132 0.000 2.295 356 V HA -0.268 3.852 4.120 -0.000 0.000 0.246 356 V C 2.477 178.553 176.094 -0.030 0.000 1.049 356 V CA 1.551 63.811 62.300 -0.066 0.000 1.024 356 V CB -0.466 31.297 31.823 -0.101 0.000 0.648 356 V HN 0.353 nan 8.190 nan 0.000 0.447 357 L N 0.793 121.983 121.223 -0.054 0.000 2.046 357 L HA -0.177 4.163 4.340 -0.000 0.000 0.208 357 L C 2.783 179.633 176.870 -0.033 0.000 1.077 357 L CA 1.909 56.727 54.840 -0.037 0.000 0.747 357 L CB -0.838 41.190 42.059 -0.053 0.000 0.896 357 L HN 0.578 nan 8.230 nan 0.000 0.432 358 S N -0.550 115.121 115.700 -0.048 0.000 2.368 358 S HA -0.256 4.214 4.470 -0.000 0.000 0.225 358 S C 1.890 176.479 174.600 -0.019 0.000 1.030 358 S CA 1.122 59.297 58.200 -0.042 0.000 0.999 358 S CB -0.416 62.749 63.200 -0.058 0.000 0.844 358 S HN 0.480 nan 8.310 nan 0.000 0.459 359 Q N 0.791 120.588 119.800 -0.005 0.000 2.079 359 Q HA 0.101 4.441 4.340 -0.000 0.000 0.200 359 Q C 2.379 178.387 176.000 0.015 0.000 0.974 359 Q CA 1.435 57.245 55.803 0.012 0.000 0.840 359 Q CB -0.427 28.334 28.738 0.038 0.000 0.898 359 Q HN 0.546 nan 8.270 nan 0.000 0.430 360 L N 0.071 121.303 121.223 0.015 0.000 2.056 360 L HA -0.165 4.175 4.340 -0.000 0.000 0.207 360 L C 2.482 179.361 176.870 0.016 0.000 1.078 360 L CA 0.937 55.789 54.840 0.019 0.000 0.749 360 L CB -0.527 41.545 42.059 0.022 0.000 0.901 360 L HN 0.215 nan 8.230 nan 0.000 0.433 361 A N -0.059 122.766 122.820 0.008 0.000 1.898 361 A HA -0.110 4.210 4.320 -0.000 0.000 0.216 361 A C 2.182 179.773 177.584 0.011 0.000 1.181 361 A CA 1.296 53.338 52.037 0.008 0.000 0.620 361 A CB -0.504 18.494 19.000 -0.003 0.000 0.819 361 A HN 0.374 nan 8.150 nan 0.000 0.442 362 L N -0.845 120.382 121.223 0.007 0.000 2.270 362 L HA -0.010 4.330 4.340 -0.000 0.000 0.210 362 L C 2.276 179.153 176.870 0.011 0.000 1.104 362 L CA 1.594 56.439 54.840 0.008 0.000 0.804 362 L CB -0.109 41.950 42.059 0.001 0.000 0.937 362 L HN 0.639 nan 8.230 nan 0.000 0.450 363 T N -5.987 108.574 114.554 0.012 0.000 3.041 363 T HA 0.283 4.632 4.350 -0.000 0.000 0.276 363 T C 1.340 176.049 174.700 0.015 0.000 0.948 363 T CA 0.468 62.575 62.100 0.012 0.000 0.885 363 T CB 1.050 69.923 68.868 0.010 0.000 1.175 363 T HN 0.289 nan 8.240 nan 0.000 0.529 364 G N 1.601 110.412 108.800 0.018 0.000 2.184 364 G HA2 -0.236 3.724 3.960 -0.000 0.000 0.264 364 G HA3 -0.236 3.724 3.960 -0.000 0.000 0.264 364 G C -0.091 174.821 174.900 0.020 0.000 0.975 364 G CA 0.630 45.742 45.100 0.021 0.000 0.642 364 G HN 0.770 nan 8.290 nan 0.000 0.536 365 K N -1.242 119.170 120.400 0.020 0.000 2.495 365 K HA 0.744 5.064 4.320 -0.000 0.000 0.268 365 K C -1.038 175.581 176.600 0.031 0.000 1.008 365 K CA -0.366 55.934 56.287 0.021 0.000 0.882 365 K CB 2.181 34.689 32.500 0.013 0.000 1.443 365 K HN 0.157 nan 8.250 nan 0.000 0.447 366 T N -0.191 114.388 114.554 0.041 0.000 2.916 366 T HA 0.125 4.475 4.350 -0.000 0.000 0.305 366 T C 0.212 174.946 174.700 0.056 0.000 1.119 366 T CA -0.587 61.557 62.100 0.073 0.000 1.008 366 T CB 1.381 70.318 68.868 0.114 0.000 1.129 366 T HN 0.729 nan 8.240 nan 0.000 0.480 367 E N 1.655 121.875 120.200 0.035 0.000 2.274 367 E HA -0.052 4.298 4.350 -0.000 0.000 0.194 367 E C -0.165 176.354 176.600 -0.135 0.000 0.996 367 E CA 0.765 57.119 56.400 -0.077 0.000 0.840 367 E CB -0.274 29.334 29.700 -0.155 0.000 0.772 367 E HN 0.663 nan 8.360 nan 0.000 0.491 368 H N 0.987 120.057 119.070 -0.002 0.000 2.615 368 H HA 0.181 4.737 4.556 -0.000 0.000 0.363 368 H C -0.661 174.663 175.328 -0.008 0.000 1.148 368 H CA -0.287 55.762 56.048 0.002 0.000 1.401 368 H CB 0.783 30.557 29.762 0.020 0.000 1.461 368 H HN 0.011 nan 8.280 nan 0.000 0.588 369 D N 2.392 122.841 120.400 0.082 0.000 2.339 369 D HA 0.060 4.700 4.640 -0.000 0.000 0.241 369 D C 0.318 176.598 176.300 -0.033 0.000 1.183 369 D CA -0.373 53.624 54.000 -0.005 0.000 0.859 369 D CB 0.151 40.919 40.800 -0.054 0.000 1.067 369 D HN 0.619 nan 8.370 nan 0.000 0.484 370 I N 0.986 121.537 120.570 -0.030 0.000 3.707 370 I HA 0.177 4.347 4.170 -0.000 0.000 0.330 370 I C 1.144 177.155 176.117 -0.177 0.000 1.572 370 I CA -0.490 60.792 61.300 -0.029 0.000 1.104 370 I CB 0.199 38.325 38.000 0.210 0.000 1.240 370 I HN 0.181 nan 8.210 nan 0.000 0.475 371 S N 2.638 118.199 115.700 -0.233 0.000 2.383 371 S HA -0.214 4.256 4.470 -0.000 0.000 0.229 371 S C 1.883 176.294 174.600 -0.315 0.000 1.030 371 S CA 1.543 59.614 58.200 -0.216 0.000 1.002 371 S CB -0.855 62.235 63.200 -0.183 0.000 0.829 371 S HN 0.792 nan 8.310 nan 0.000 0.467 372 I N -2.830 117.387 120.570 -0.589 0.000 3.334 372 I HA 0.200 4.370 4.170 -0.000 0.000 0.282 372 I C 0.613 176.394 176.117 -0.561 0.000 1.313 372 I CA 0.654 61.555 61.300 -0.665 0.000 1.396 372 I CB -0.546 36.891 38.000 -0.939 0.000 1.054 372 I HN 0.057 nan 8.210 nan 0.000 0.495 373 F N 0.875 120.728 119.950 -0.163 0.000 2.639 373 F HA 0.339 4.866 4.527 -0.000 0.000 0.302 373 F C 1.436 177.196 175.800 -0.067 0.000 1.097 373 F CA -1.088 56.852 58.000 -0.100 0.000 1.294 373 F CB -0.736 38.221 39.000 -0.071 0.000 1.027 373 F HN -0.055 nan 8.300 nan 0.000 0.550 374 S N 1.296 117.020 115.700 0.040 0.000 2.558 374 S HA -0.027 4.442 4.470 -0.000 0.000 0.293 374 S C 1.499 176.109 174.600 0.018 0.000 1.292 374 S CA -0.216 57.993 58.200 0.015 0.000 1.063 374 S CB 0.260 63.445 63.200 -0.026 0.000 0.831 374 S HN 0.455 nan 8.310 nan 0.000 0.499 375 I N 4.010 124.581 120.570 0.002 0.000 3.111 375 I HA -0.004 4.166 4.170 -0.000 0.000 0.272 375 I C 0.877 176.976 176.117 -0.030 0.000 1.268 375 I CA 0.830 62.117 61.300 -0.022 0.000 1.467 375 I CB -0.106 37.863 38.000 -0.052 0.000 1.087 375 I HN 0.712 nan 8.210 nan 0.000 0.467 376 N N 0.618 119.304 118.700 -0.023 0.000 2.230 376 N HA 0.061 4.801 4.740 -0.000 0.000 0.202 376 N C -0.088 175.412 175.510 -0.018 0.000 1.119 376 N CA -0.357 52.679 53.050 -0.024 0.000 0.851 376 N CB 0.214 38.687 38.487 -0.023 0.000 0.990 376 N HN 0.290 nan 8.380 nan 0.000 0.497 377 R N 0.725 121.217 120.500 -0.014 0.000 2.491 377 R HA 0.202 4.542 4.340 -0.000 0.000 0.283 377 R C -2.141 174.157 176.300 -0.004 0.000 1.072 377 R CA -1.144 54.949 56.100 -0.012 0.000 1.048 377 R CB 0.325 30.618 30.300 -0.012 0.000 0.983 377 R HN -0.121 nan 8.270 nan 0.000 0.450 378 P HA -0.190 nan 4.420 nan 0.000 0.216 378 P C 1.052 178.358 177.300 0.009 0.000 1.150 378 P CA 2.001 65.102 63.100 0.000 0.000 0.837 378 P CB 0.018 31.717 31.700 -0.002 0.000 0.786 379 A N -0.910 121.919 122.820 0.016 0.000 2.139 379 A HA -0.178 4.142 4.320 -0.000 0.000 0.221 379 A C 2.098 179.700 177.584 0.031 0.000 1.159 379 A CA 1.318 53.373 52.037 0.029 0.000 0.662 379 A CB -1.590 17.439 19.000 0.048 0.000 0.796 379 A HN 0.176 nan 8.150 nan 0.000 0.463 380 L N -2.241 118.997 121.223 0.026 0.000 2.179 380 L HA -0.018 4.322 4.340 -0.000 0.000 0.208 380 L C 0.803 177.682 176.870 0.014 0.000 1.096 380 L CA 0.639 55.493 54.840 0.023 0.000 0.779 380 L CB -0.036 42.032 42.059 0.016 0.000 0.922 380 L HN 0.245 nan 8.230 nan 0.000 0.443 381 K N 0.776 121.182 120.400 0.009 0.000 3.251 381 K HA -0.132 4.188 4.320 -0.000 0.000 0.282 381 K C 0.233 176.834 176.600 0.002 0.000 1.201 381 K CA 0.637 56.928 56.287 0.007 0.000 0.827 381 K CB -1.278 31.227 32.500 0.010 0.000 1.286 381 K HN 0.563 nan 8.250 nan 0.000 0.503 382 E N 0.411 120.610 120.200 -0.003 0.000 2.405 382 E HA 0.560 4.910 4.350 -0.000 0.000 0.253 382 E C 0.252 176.846 176.600 -0.010 0.000 1.257 382 E CA -0.108 56.286 56.400 -0.010 0.000 0.960 382 E CB 1.568 31.255 29.700 -0.022 0.000 1.077 382 E HN 0.131 nan 8.360 nan 0.000 0.512 383 S N -1.274 114.418 115.700 -0.014 0.000 2.647 383 S HA 0.476 4.946 4.470 -0.000 0.000 0.276 383 S C -1.826 172.771 174.600 -0.005 0.000 1.184 383 S CA -0.481 57.715 58.200 -0.007 0.000 1.025 383 S CB -0.137 63.064 63.200 0.001 0.000 1.238 383 S HN 0.313 nan 8.310 nan 0.000 0.472 384 L N 1.093 122.321 121.223 0.009 0.000 2.194 384 L HA 0.720 5.060 4.340 -0.000 0.000 0.248 384 L C -0.325 176.564 176.870 0.030 0.000 1.071 384 L CA -0.499 54.356 54.840 0.025 0.000 0.901 384 L CB 0.871 42.950 42.059 0.035 0.000 1.497 384 L HN 0.698 nan 8.230 nan 0.000 0.442 385 Q N 0.000 119.826 119.800 0.043 0.000 2.315 385 Q HA 0.000 4.340 4.340 -0.000 0.000 0.214 385 Q CA 0.000 55.827 55.803 0.040 0.000 1.022 385 Q CB 0.000 28.768 28.738 0.050 0.000 1.108 385 Q HN 0.000 nan 8.270 nan 0.000 0.481