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 3baz_1_A DATA FIRST_RESID 3 DATA SEQUENCE AIGVLMMCPM STYLEQELDK RFKLFRYWTQ PAQRDFLALQ AESIRAVVGN DATA SEQUENCE SNAGADAELI DALPKLEIVS SFSVGLDKVD LIKCEEKGVR VTNTPDVLTD DATA SEQUENCE DVADLAIGLI LAVLRRICEC DKYVRRGAWK FGDFKLTTKF SGKRVGIIGL DATA SEQUENCE GRIGLAVAER AEAFDCPISY FSRSKKPNTN YTYYGSVVEL ASNSDILVVA DATA SEQUENCE CPLTPETTHI INREVIDALG PKGVLINIGR GPHVDEPELV SALVEGRLGG DATA SEQUENCE AGLDVFEREP EVPEKLFGLE NVVLLPHVGS GTVETRKVMA DLVVGNLEAH DATA SEQUENCE FSGKPLLTPV V 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 3 A HA 0.000 nan 4.320 nan 0.000 0.244 3 A C 0.000 177.588 177.584 0.007 0.000 1.274 3 A CA 0.000 52.034 52.037 -0.005 0.000 0.836 3 A CB 0.000 18.991 19.000 -0.016 0.000 0.831 4 I N 1.812 122.383 120.570 0.002 0.000 2.496 4 I HA 0.405 4.577 4.170 0.003 0.000 0.285 4 I C 1.254 177.360 176.117 -0.019 0.000 1.080 4 I CA 0.114 61.356 61.300 -0.096 0.000 1.404 4 I CB 1.190 38.931 38.000 -0.433 0.000 1.403 4 I HN 0.776 nan 8.210 nan 0.000 0.539 5 G N 6.064 114.890 108.800 0.043 0.000 2.351 5 G HA2 0.444 4.406 3.960 0.003 0.000 0.287 5 G HA3 0.444 4.406 3.960 0.003 0.000 0.287 5 G C -0.479 174.502 174.900 0.134 0.000 1.159 5 G CA -0.228 45.001 45.100 0.214 0.000 0.929 5 G HN 0.391 nan 8.290 nan 0.000 0.435 6 V N 4.318 124.326 119.914 0.157 0.000 2.378 6 V HA 0.283 4.405 4.120 0.003 0.000 0.288 6 V C -0.239 175.987 176.094 0.220 0.000 1.016 6 V CA -0.837 61.509 62.300 0.076 0.000 0.840 6 V CB 1.434 33.208 31.823 -0.082 0.000 0.994 6 V HN 0.655 nan 8.190 nan 0.000 0.431 7 L N 6.372 127.704 121.223 0.183 0.000 2.255 7 L HA 0.568 4.910 4.340 0.003 0.000 0.289 7 L C -0.189 176.788 176.870 0.178 0.000 1.046 7 L CA 0.104 55.080 54.840 0.226 0.000 0.816 7 L CB 1.052 43.191 42.059 0.132 0.000 1.197 7 L HN 0.764 nan 8.230 nan 0.000 0.427 8 M N 5.163 124.919 119.600 0.260 0.000 2.108 8 M HA 0.216 4.698 4.480 0.003 0.000 0.354 8 M C 0.474 177.042 176.300 0.448 0.000 1.229 8 M CA -0.421 55.061 55.300 0.304 0.000 1.081 8 M CB 1.312 34.134 32.600 0.370 0.000 1.606 8 M HN 0.674 nan 8.290 nan 0.000 0.467 9 M N 3.736 123.515 119.600 0.297 0.000 2.288 9 M HA 0.090 4.571 4.480 0.003 0.000 0.266 9 M C 0.553 177.128 176.300 0.458 0.000 1.072 9 M CA 0.553 56.056 55.300 0.337 0.000 1.132 9 M CB -1.196 31.485 32.600 0.135 0.000 1.386 9 M HN 0.836 nan 8.290 nan 0.000 0.432 10 C N -2.293 117.092 119.300 0.142 0.000 3.321 10 C HA 0.567 5.029 4.460 0.003 0.000 0.329 10 C C -2.666 171.623 174.990 -1.168 0.000 1.394 10 C CA -1.755 57.040 59.018 -0.372 0.000 1.291 10 C CB 1.060 28.698 27.740 -0.170 0.000 1.606 10 C HN 0.159 nan 8.230 nan 0.000 0.463 11 P HA 0.138 nan 4.420 nan 0.000 0.252 11 P C 0.640 177.616 177.300 -0.540 0.000 1.727 11 P CA 0.238 62.581 63.100 -1.263 0.000 1.134 11 P CB 0.036 31.164 31.700 -0.955 0.000 1.876 12 M N 0.134 119.490 119.600 -0.407 0.000 2.492 12 M HA 0.235 4.716 4.480 0.003 0.000 0.255 12 M C 0.196 176.388 176.300 -0.180 0.000 1.139 12 M CA 0.488 55.660 55.300 -0.215 0.000 1.096 12 M CB 0.430 32.934 32.600 -0.160 0.000 1.360 12 M HN 0.092 nan 8.290 nan 0.000 0.480 13 S N 0.050 115.608 115.700 -0.236 0.000 2.481 13 S HA 0.261 4.733 4.470 0.003 0.000 0.262 13 S C 0.250 174.813 174.600 -0.061 0.000 1.061 13 S CA -0.477 57.639 58.200 -0.140 0.000 1.039 13 S CB 1.038 64.053 63.200 -0.308 0.000 1.170 13 S HN 0.332 nan 8.310 nan 0.000 0.437 14 T N 3.821 118.387 114.554 0.021 0.000 2.699 14 T HA -0.131 4.220 4.350 0.003 0.000 0.268 14 T C 1.370 176.122 174.700 0.086 0.000 1.036 14 T CA 2.093 64.228 62.100 0.059 0.000 1.147 14 T CB -0.508 68.404 68.868 0.073 0.000 0.862 14 T HN 0.761 nan 8.240 nan 0.000 0.446 15 Y N 1.452 121.748 120.300 -0.006 0.000 2.242 15 Y HA -0.033 4.518 4.550 0.002 0.000 0.291 15 Y C 2.063 177.958 175.900 -0.008 0.000 1.137 15 Y CA 0.640 58.743 58.100 0.005 0.000 1.181 15 Y CB -0.559 37.915 38.460 0.024 0.000 0.989 15 Y HN 0.102 nan 8.280 nan 0.000 0.527 16 L N 0.833 121.969 121.223 -0.145 0.000 2.056 16 L HA -0.130 4.212 4.340 0.003 0.000 0.207 16 L C 2.124 178.889 176.870 -0.175 0.000 1.078 16 L CA 1.881 56.564 54.840 -0.262 0.000 0.749 16 L CB -1.017 40.840 42.059 -0.337 0.000 0.901 16 L HN 0.290 nan 8.230 nan 0.000 0.433 17 E N -0.746 119.403 120.200 -0.085 0.000 2.065 17 E HA -0.360 3.991 4.350 0.003 0.000 0.201 17 E C 2.082 178.656 176.600 -0.043 0.000 1.016 17 E CA 1.888 58.285 56.400 -0.005 0.000 0.818 17 E CB -0.235 29.505 29.700 0.066 0.000 0.749 17 E HN 0.663 nan 8.360 nan 0.000 0.453 18 Q N 0.497 120.251 119.800 -0.077 0.000 2.030 18 Q HA -0.233 4.109 4.340 0.003 0.000 0.204 18 Q C 1.985 177.900 176.000 -0.141 0.000 0.986 18 Q CA 1.412 57.164 55.803 -0.086 0.000 0.843 18 Q CB 0.082 28.788 28.738 -0.055 0.000 0.904 18 Q HN 0.137 nan 8.270 nan 0.000 0.420 19 E N 0.519 120.553 120.200 -0.276 0.000 2.153 19 E HA -0.148 4.204 4.350 0.003 0.000 0.194 19 E C 2.145 178.679 176.600 -0.111 0.000 0.988 19 E CA 0.805 57.052 56.400 -0.254 0.000 0.811 19 E CB -0.170 29.273 29.700 -0.428 0.000 0.746 19 E HN 0.458 nan 8.360 nan 0.000 0.466 20 L N 0.451 121.651 121.223 -0.039 0.000 2.044 20 L HA -0.169 4.173 4.340 0.003 0.000 0.205 20 L C 2.272 179.186 176.870 0.074 0.000 1.075 20 L CA 1.362 56.277 54.840 0.125 0.000 0.747 20 L CB -0.290 41.856 42.059 0.145 0.000 0.903 20 L HN 0.062 nan 8.230 nan 0.000 0.435 21 D N 0.462 120.861 120.400 -0.002 0.000 2.263 21 D HA -0.212 4.429 4.640 0.003 0.000 0.208 21 D C 1.985 178.238 176.300 -0.078 0.000 0.971 21 D CA 0.980 54.961 54.000 -0.033 0.000 0.867 21 D CB 0.179 40.955 40.800 -0.041 0.000 0.929 21 D HN 0.318 nan 8.370 nan 0.000 0.492 22 K N -0.728 119.606 120.400 -0.110 0.000 2.393 22 K HA 0.122 4.444 4.320 0.003 0.000 0.193 22 K C 1.558 178.026 176.600 -0.219 0.000 1.026 22 K CA 0.090 56.297 56.287 -0.133 0.000 1.064 22 K CB 0.374 32.808 32.500 -0.110 0.000 0.833 22 K HN 0.032 nan 8.250 nan 0.000 0.521 23 R N -0.533 119.753 120.500 -0.357 0.000 2.316 23 R HA 0.276 4.618 4.340 0.003 0.000 0.201 23 R C -0.300 175.466 176.300 -0.890 0.000 0.888 23 R CA 0.066 55.741 56.100 -0.709 0.000 1.041 23 R CB 0.404 30.058 30.300 -1.077 0.000 1.115 23 R HN 0.016 nan 8.270 nan 0.000 0.559 24 F N -0.216 119.683 119.950 -0.085 0.000 2.790 24 F HA 0.388 4.917 4.527 0.003 0.000 0.337 24 F C -0.053 175.675 175.800 -0.120 0.000 1.163 24 F CA -1.329 56.604 58.000 -0.111 0.000 0.997 24 F CB 0.521 39.455 39.000 -0.110 0.000 1.437 24 F HN -0.476 nan 8.300 nan 0.000 0.512 25 K N 2.398 122.856 120.400 0.096 0.000 2.250 25 K HA 0.297 4.618 4.320 0.003 0.000 0.285 25 K C -1.137 175.386 176.600 -0.129 0.000 1.097 25 K CA -0.369 55.864 56.287 -0.091 0.000 0.913 25 K CB 0.262 32.675 32.500 -0.146 0.000 1.179 25 K HN 0.614 nan 8.250 nan 0.000 0.462 26 L N 5.356 126.498 121.223 -0.135 0.000 2.360 26 L HA 0.318 4.660 4.340 0.003 0.000 0.276 26 L C -1.183 175.558 176.870 -0.214 0.000 1.121 26 L CA 0.316 55.112 54.840 -0.074 0.000 0.845 26 L CB -0.012 42.035 42.059 -0.019 0.000 1.143 26 L HN 0.300 nan 8.230 nan 0.000 0.452 27 F N 4.583 124.575 119.950 0.069 0.000 2.458 27 F HA 0.539 5.067 4.527 0.002 0.000 0.336 27 F C 0.510 176.305 175.800 -0.009 0.000 1.114 27 F CA -0.514 57.538 58.000 0.086 0.000 0.987 27 F CB 1.314 40.472 39.000 0.263 0.000 1.130 27 F HN 0.349 nan 8.300 nan 0.000 0.458 28 R N 3.441 123.895 120.500 -0.076 0.000 2.522 28 R HA 0.101 4.442 4.340 0.003 0.000 0.290 28 R C 0.521 176.501 176.300 -0.532 0.000 1.216 28 R CA -0.417 55.321 56.100 -0.604 0.000 1.250 28 R CB 0.104 29.669 30.300 -1.225 0.000 1.143 28 R HN 0.736 nan 8.270 nan 0.000 0.553 29 Y N 2.258 122.447 120.300 -0.185 0.000 2.139 29 Y HA -0.318 4.234 4.550 0.003 0.000 0.282 29 Y C 1.609 177.442 175.900 -0.112 0.000 1.179 29 Y CA 1.861 59.908 58.100 -0.088 0.000 1.161 29 Y CB -0.010 38.554 38.460 0.174 0.000 0.970 29 Y HN 0.680 nan 8.280 nan 0.000 0.511 30 W N 0.063 121.329 121.300 -0.058 0.000 2.699 30 W HA 0.064 4.726 4.660 0.003 0.000 0.249 30 W C 1.220 177.635 176.519 -0.174 0.000 1.280 30 W CA 1.087 58.355 57.345 -0.128 0.000 1.345 30 W CB -1.255 28.194 29.460 -0.019 0.000 1.128 30 W HN 0.079 nan 8.180 nan 0.000 0.642 31 T N -1.181 112.988 114.554 -0.642 0.000 3.258 31 T HA 0.243 4.595 4.350 0.003 0.000 0.263 31 T C 0.101 174.549 174.700 -0.421 0.000 0.983 31 T CA -0.520 61.289 62.100 -0.485 0.000 0.907 31 T CB -0.373 68.149 68.868 -0.577 0.000 1.096 31 T HN 0.081 nan 8.240 nan 0.000 0.556 32 Q N 1.744 121.271 119.800 -0.456 0.000 2.325 32 Q HA 0.313 4.655 4.340 0.003 0.000 0.270 32 Q C -2.188 173.648 176.000 -0.274 0.000 1.020 32 Q CA -2.237 53.310 55.803 -0.426 0.000 0.785 32 Q CB 2.605 30.930 28.738 -0.689 0.000 1.259 32 Q HN 0.138 nan 8.270 nan 0.000 0.452 33 P HA -0.094 nan 4.420 nan 0.000 0.214 33 P C 0.017 177.265 177.300 -0.085 0.000 1.162 33 P CA 0.943 63.979 63.100 -0.106 0.000 0.879 33 P CB 0.319 31.977 31.700 -0.070 0.000 0.786 34 A N 0.285 123.069 122.820 -0.060 0.000 2.774 34 A HA 0.237 4.559 4.320 0.003 0.000 0.326 34 A C 1.469 179.058 177.584 0.007 0.000 1.478 34 A CA -0.366 51.660 52.037 -0.018 0.000 1.099 34 A CB -0.295 18.709 19.000 0.008 0.000 1.148 34 A HN 0.040 nan 8.150 nan 0.000 0.519 35 Q N 1.003 120.788 119.800 -0.025 0.000 2.046 35 Q HA -0.181 4.160 4.340 0.003 0.000 0.200 35 Q C 2.717 178.823 176.000 0.176 0.000 0.975 35 Q CA 2.525 58.336 55.803 0.013 0.000 0.836 35 Q CB -0.119 28.541 28.738 -0.130 0.000 0.896 35 Q HN 0.857 nan 8.270 nan 0.000 0.428 36 R N 1.124 121.695 120.500 0.119 0.000 2.103 36 R HA -0.205 4.137 4.340 0.003 0.000 0.242 36 R C 1.676 178.026 176.300 0.082 0.000 1.142 36 R CA 2.070 58.233 56.100 0.105 0.000 0.960 36 R CB -1.613 28.726 30.300 0.066 0.000 0.858 36 R HN 0.385 nan 8.270 nan 0.000 0.439 37 D N -0.475 119.971 120.400 0.078 0.000 2.097 37 D HA -0.107 4.534 4.640 0.003 0.000 0.197 37 D C 1.774 178.113 176.300 0.067 0.000 0.984 37 D CA 1.388 55.422 54.000 0.056 0.000 0.826 37 D CB -0.625 40.206 40.800 0.052 0.000 0.973 37 D HN 0.407 nan 8.370 nan 0.000 0.460 38 F N 2.137 122.074 119.950 -0.022 0.000 2.063 38 F HA -0.250 4.280 4.527 0.004 0.000 0.298 38 F C 2.180 177.950 175.800 -0.050 0.000 1.109 38 F CA 1.355 59.334 58.000 -0.036 0.000 1.212 38 F CB -0.639 38.341 39.000 -0.034 0.000 0.973 38 F HN -0.127 nan 8.300 nan 0.000 0.480 39 L N 0.204 121.379 121.223 -0.080 0.000 1.963 39 L HA -0.314 4.027 4.340 0.003 0.000 0.220 39 L C 2.875 179.599 176.870 -0.245 0.000 1.076 39 L CA 1.713 56.438 54.840 -0.191 0.000 0.772 39 L CB -1.525 40.550 42.059 0.026 0.000 0.892 39 L HN 0.309 nan 8.230 nan 0.000 0.435 40 A N -0.455 122.292 122.820 -0.121 0.000 1.927 40 A HA -0.262 4.059 4.320 0.003 0.000 0.220 40 A C 2.185 179.679 177.584 -0.151 0.000 1.185 40 A CA 2.063 54.037 52.037 -0.105 0.000 0.639 40 A CB -0.755 18.215 19.000 -0.050 0.000 0.820 40 A HN 0.346 nan 8.150 nan 0.000 0.451 41 L N -1.246 119.864 121.223 -0.187 0.000 2.156 41 L HA -0.043 4.299 4.340 0.003 0.000 0.208 41 L C 1.811 178.505 176.870 -0.293 0.000 1.095 41 L CA 1.649 56.377 54.840 -0.187 0.000 0.770 41 L CB -0.211 41.775 42.059 -0.121 0.000 0.914 41 L HN 0.387 nan 8.230 nan 0.000 0.439 42 Q N -1.614 117.863 119.800 -0.537 0.000 2.179 42 Q HA 0.305 4.647 4.340 0.003 0.000 0.213 42 Q C 1.841 177.566 176.000 -0.459 0.000 0.833 42 Q CA 0.579 56.022 55.803 -0.600 0.000 0.990 42 Q CB 0.500 28.531 28.738 -1.179 0.000 1.132 42 Q HN 0.434 nan 8.270 nan 0.000 0.493 43 A N 1.879 124.503 122.820 -0.326 0.000 1.948 43 A HA -0.253 4.069 4.320 0.003 0.000 0.220 43 A C 2.026 179.523 177.584 -0.146 0.000 1.177 43 A CA 1.918 53.826 52.037 -0.215 0.000 0.636 43 A CB -0.350 18.561 19.000 -0.149 0.000 0.815 43 A HN 0.529 nan 8.150 nan 0.000 0.449 44 E N -0.047 120.079 120.200 -0.122 0.000 2.338 44 E HA -0.104 4.248 4.350 0.003 0.000 0.197 44 E C 1.483 178.057 176.600 -0.043 0.000 1.007 44 E CA 1.428 57.788 56.400 -0.066 0.000 0.849 44 E CB -0.182 29.488 29.700 -0.050 0.000 0.774 44 E HN 0.574 nan 8.360 nan 0.000 0.506 45 S N 0.588 116.248 115.700 -0.066 0.000 2.499 45 S HA 0.221 4.692 4.470 0.003 0.000 0.225 45 S C 0.920 175.528 174.600 0.014 0.000 1.050 45 S CA -0.315 57.886 58.200 0.002 0.000 0.928 45 S CB 0.017 63.261 63.200 0.072 0.000 0.803 45 S HN 0.136 nan 8.310 nan 0.000 0.506 46 I N 2.974 123.499 120.570 -0.075 0.000 2.421 46 I HA 0.203 4.375 4.170 0.003 0.000 0.291 46 I C 1.153 177.275 176.117 0.009 0.000 1.089 46 I CA 0.085 61.360 61.300 -0.041 0.000 1.354 46 I CB 0.393 38.304 38.000 -0.148 0.000 1.413 46 I HN 0.078 nan 8.210 nan 0.000 0.513 47 R N 4.480 125.021 120.500 0.069 0.000 2.476 47 R HA 0.491 4.832 4.340 0.003 0.000 0.276 47 R C -0.034 176.401 176.300 0.225 0.000 0.941 47 R CA -0.164 56.031 56.100 0.159 0.000 1.088 47 R CB 0.896 31.346 30.300 0.250 0.000 1.216 47 R HN 0.683 nan 8.270 nan 0.000 0.533 48 A N 0.459 123.357 122.820 0.130 0.000 2.515 48 A HA 0.645 4.967 4.320 0.003 0.000 0.298 48 A C -1.193 176.402 177.584 0.018 0.000 1.059 48 A CA -0.529 51.558 52.037 0.083 0.000 0.698 48 A CB 1.937 21.014 19.000 0.128 0.000 1.289 48 A HN -0.041 nan 8.150 nan 0.000 0.404 49 V N 1.607 121.514 119.914 -0.010 0.000 2.540 49 V HA 0.543 4.665 4.120 0.003 0.000 0.302 49 V C -0.597 175.499 176.094 0.004 0.000 1.035 49 V CA -0.555 61.740 62.300 -0.008 0.000 0.873 49 V CB 1.821 33.621 31.823 -0.038 0.000 0.992 49 V HN 0.703 nan 8.190 nan 0.000 0.428 50 V N 4.129 124.062 119.914 0.031 0.000 2.357 50 V HA 0.836 4.957 4.120 0.003 0.000 0.284 50 V C 0.620 176.751 176.094 0.061 0.000 1.018 50 V CA 0.099 62.428 62.300 0.048 0.000 0.841 50 V CB 1.254 33.107 31.823 0.049 0.000 0.991 50 V HN 1.003 nan 8.190 nan 0.000 0.437 51 G N 3.901 112.743 108.800 0.069 0.000 3.108 51 G HA2 0.797 4.759 3.960 0.003 0.000 0.268 51 G HA3 0.797 4.759 3.960 0.003 0.000 0.268 51 G C -0.893 174.078 174.900 0.117 0.000 1.361 51 G CA -0.456 44.686 45.100 0.070 0.000 1.047 51 G HN 0.733 nan 8.290 nan 0.000 0.540 52 N N -3.442 115.313 118.700 0.092 0.000 3.588 52 N HA 0.147 4.889 4.740 0.003 0.000 0.340 52 N C 0.938 176.474 175.510 0.043 0.000 1.609 52 N CA 0.328 53.441 53.050 0.105 0.000 0.811 52 N CB 0.369 38.960 38.487 0.174 0.000 2.184 52 N HN 0.575 nan 8.380 nan 0.000 0.577 53 S N -1.496 114.208 115.700 0.006 0.000 2.562 53 S HA -0.003 4.468 4.470 0.003 0.000 0.221 53 S C 1.068 175.679 174.600 0.017 0.000 0.975 53 S CA 1.099 59.304 58.200 0.009 0.000 0.918 53 S CB -0.602 62.597 63.200 -0.002 0.000 0.772 53 S HN 0.677 nan 8.310 nan 0.000 0.531 54 N N 1.961 120.662 118.700 0.001 0.000 2.439 54 N HA 0.254 4.995 4.740 0.003 0.000 0.176 54 N C -0.021 175.513 175.510 0.038 0.000 1.029 54 N CA 0.743 53.805 53.050 0.020 0.000 0.886 54 N CB 0.335 38.821 38.487 -0.001 0.000 1.057 54 N HN 0.422 nan 8.380 nan 0.000 0.437 55 A N -0.864 121.980 122.820 0.040 0.000 2.414 55 A HA 0.716 5.038 4.320 0.003 0.000 0.286 55 A C 0.170 177.779 177.584 0.041 0.000 1.073 55 A CA -0.429 51.641 52.037 0.055 0.000 0.727 55 A CB 1.169 20.224 19.000 0.092 0.000 1.215 55 A HN 0.364 nan 8.150 nan 0.000 0.430 56 G N 0.831 109.647 108.800 0.026 0.000 3.345 56 G HA2 0.690 4.652 3.960 0.003 0.000 0.202 56 G HA3 0.690 4.652 3.960 0.003 0.000 0.202 56 G C 0.135 175.026 174.900 -0.014 0.000 1.740 56 G CA 0.197 45.304 45.100 0.012 0.000 0.806 56 G HN 1.950 nan 8.290 nan 0.000 0.718 57 A N 1.206 124.015 122.820 -0.018 0.000 2.679 57 A HA 0.578 4.899 4.320 0.003 0.000 0.288 57 A C -1.030 176.541 177.584 -0.022 0.000 1.160 57 A CA -0.472 51.544 52.037 -0.035 0.000 0.763 57 A CB 0.680 19.654 19.000 -0.043 0.000 1.270 57 A HN 0.603 nan 8.150 nan 0.000 0.417 58 D N 1.768 122.158 120.400 -0.016 0.000 2.423 58 D HA 0.588 5.230 4.640 0.003 0.000 0.255 58 D C 1.346 177.640 176.300 -0.010 0.000 1.174 58 D CA 0.011 54.007 54.000 -0.006 0.000 1.008 58 D CB 0.822 41.625 40.800 0.006 0.000 1.101 58 D HN 0.369 nan 8.370 nan 0.000 0.516 59 A N 0.511 123.328 122.820 -0.006 0.000 1.884 59 A HA -0.312 4.010 4.320 0.003 0.000 0.219 59 A C 1.927 179.507 177.584 -0.007 0.000 1.197 59 A CA 2.356 54.389 52.037 -0.007 0.000 0.637 59 A CB -1.087 17.911 19.000 -0.003 0.000 0.827 59 A HN 0.686 nan 8.150 nan 0.000 0.450 60 E N -0.565 119.635 120.200 -0.000 0.000 2.058 60 E HA -0.166 4.186 4.350 0.003 0.000 0.194 60 E C 1.934 178.534 176.600 0.000 0.000 0.997 60 E CA 1.271 57.674 56.400 0.005 0.000 0.801 60 E CB -0.426 29.284 29.700 0.017 0.000 0.746 60 E HN 0.554 nan 8.360 nan 0.000 0.450 61 L N 0.427 121.646 121.223 -0.007 0.000 2.017 61 L HA -0.125 4.217 4.340 0.003 0.000 0.208 61 L C 2.042 178.887 176.870 -0.042 0.000 1.073 61 L CA 1.455 56.277 54.840 -0.031 0.000 0.745 61 L CB -0.175 41.843 42.059 -0.069 0.000 0.894 61 L HN 0.135 nan 8.230 nan 0.000 0.432 62 I N -0.416 120.132 120.570 -0.037 0.000 2.264 62 I HA -0.293 3.879 4.170 0.003 0.000 0.248 62 I C 1.990 178.088 176.117 -0.033 0.000 1.111 62 I CA 1.314 62.591 61.300 -0.038 0.000 1.382 62 I CB -0.540 37.441 38.000 -0.032 0.000 1.060 62 I HN 0.288 nan 8.210 nan 0.000 0.418 63 D N 0.855 121.240 120.400 -0.024 0.000 2.178 63 D HA -0.096 4.545 4.640 0.003 0.000 0.201 63 D C 2.122 178.408 176.300 -0.024 0.000 0.980 63 D CA 1.347 55.335 54.000 -0.020 0.000 0.842 63 D CB 0.018 40.811 40.800 -0.012 0.000 0.948 63 D HN 0.346 nan 8.370 nan 0.000 0.472 64 A N -0.461 122.344 122.820 -0.026 0.000 2.206 64 A HA 0.033 4.354 4.320 0.003 0.000 0.211 64 A C 0.809 178.360 177.584 -0.055 0.000 1.158 64 A CA 0.234 52.253 52.037 -0.031 0.000 0.761 64 A CB 0.118 19.109 19.000 -0.014 0.000 0.801 64 A HN 0.097 nan 8.150 nan 0.000 0.473 65 L N 0.128 121.317 121.223 -0.056 0.000 2.709 65 L HA 0.364 4.706 4.340 0.003 0.000 0.236 65 L C -2.139 174.702 176.870 -0.049 0.000 1.266 65 L CA -1.730 53.069 54.840 -0.068 0.000 0.987 65 L CB 1.189 43.203 42.059 -0.075 0.000 1.306 65 L HN 0.007 nan 8.230 nan 0.000 0.467 66 P HA -0.041 nan 4.420 nan 0.000 0.237 66 P C 0.737 178.025 177.300 -0.020 0.000 1.178 66 P CA 0.798 63.881 63.100 -0.029 0.000 0.766 66 P CB 0.278 31.961 31.700 -0.028 0.000 0.876 67 K N -0.842 119.545 120.400 -0.021 0.000 2.372 67 K HA 0.174 4.496 4.320 0.003 0.000 0.200 67 K C 0.425 177.036 176.600 0.018 0.000 1.022 67 K CA -0.712 55.576 56.287 0.003 0.000 1.125 67 K CB -0.204 32.299 32.500 0.004 0.000 0.855 67 K HN 0.154 nan 8.250 nan 0.000 0.524 68 L N 2.229 123.449 121.223 -0.005 0.000 2.559 68 L HA -0.062 4.280 4.340 0.003 0.000 0.274 68 L C 0.926 177.788 176.870 -0.014 0.000 1.205 68 L CA 1.124 55.959 54.840 -0.009 0.000 0.907 68 L CB 0.347 42.385 42.059 -0.035 0.000 1.153 68 L HN 0.172 nan 8.230 nan 0.000 0.490 69 E N 4.820 125.006 120.200 -0.024 0.000 2.364 69 E HA 0.302 4.654 4.350 0.003 0.000 0.203 69 E C -0.256 176.154 176.600 -0.316 0.000 0.888 69 E CA 0.107 56.452 56.400 -0.093 0.000 0.989 69 E CB 0.990 30.715 29.700 0.041 0.000 0.985 69 E HN 0.619 nan 8.360 nan 0.000 0.499 70 I N 0.639 121.027 120.570 -0.305 0.000 2.775 70 I HA 0.217 4.389 4.170 0.003 0.000 0.295 70 I C -1.861 174.150 176.117 -0.178 0.000 1.287 70 I CA -0.934 60.151 61.300 -0.357 0.000 1.029 70 I CB 2.115 39.709 38.000 -0.677 0.000 1.282 70 I HN -0.307 nan 8.210 nan 0.000 0.426 71 V N 5.781 125.614 119.914 -0.134 0.000 2.334 71 V HA 0.441 4.562 4.120 0.003 0.000 0.281 71 V C -0.046 176.015 176.094 -0.055 0.000 1.016 71 V CA -0.331 61.926 62.300 -0.072 0.000 0.832 71 V CB 1.275 33.066 31.823 -0.052 0.000 0.999 71 V HN 0.725 nan 8.190 nan 0.000 0.439 72 S N 3.270 118.955 115.700 -0.025 0.000 2.520 72 S HA 0.350 4.822 4.470 0.003 0.000 0.324 72 S C 0.092 174.725 174.600 0.055 0.000 1.069 72 S CA -0.184 58.023 58.200 0.011 0.000 1.121 72 S CB 1.300 64.515 63.200 0.025 0.000 0.971 72 S HN 0.717 nan 8.310 nan 0.000 0.463 73 S N 2.443 118.178 115.700 0.059 0.000 2.489 73 S HA 0.364 4.836 4.470 0.003 0.000 0.277 73 S C -0.074 174.613 174.600 0.146 0.000 1.230 73 S CA -0.517 57.736 58.200 0.089 0.000 1.053 73 S CB -0.028 63.202 63.200 0.050 0.000 0.955 73 S HN 0.606 nan 8.310 nan 0.000 0.488 74 F N 5.936 125.892 119.950 0.011 0.000 2.727 74 F HA 0.339 4.867 4.527 0.002 0.000 0.349 74 F C 0.452 176.256 175.800 0.006 0.000 1.172 74 F CA -0.069 57.940 58.000 0.014 0.000 1.355 74 F CB -0.935 38.071 39.000 0.011 0.000 1.546 74 F HN 0.534 nan 8.300 nan 0.000 0.596 75 S N -0.987 114.662 115.700 -0.085 0.000 2.597 75 S HA 0.230 4.701 4.470 0.003 0.000 0.274 75 S C -0.280 174.290 174.600 -0.051 0.000 1.132 75 S CA -0.322 57.812 58.200 -0.111 0.000 0.835 75 S CB 0.859 64.032 63.200 -0.045 0.000 1.092 75 S HN -0.021 nan 8.310 nan 0.000 0.457 76 V N 1.773 121.660 119.914 -0.044 0.000 2.379 76 V HA 0.295 4.417 4.120 0.003 0.000 0.243 76 V C 1.528 177.626 176.094 0.005 0.000 1.035 76 V CA 1.943 64.234 62.300 -0.015 0.000 1.035 76 V CB -0.836 30.981 31.823 -0.011 0.000 0.673 76 V HN 1.309 nan 8.190 nan 0.000 0.457 77 G N -0.290 108.520 108.800 0.016 0.000 2.474 77 G HA2 0.250 4.212 3.960 0.003 0.000 0.233 77 G HA3 0.250 4.212 3.960 0.003 0.000 0.233 77 G C 0.034 174.947 174.900 0.021 0.000 1.278 77 G CA -0.031 45.086 45.100 0.029 0.000 0.861 77 G HN 0.472 nan 8.290 nan 0.000 0.567 78 L N 0.930 122.165 121.223 0.020 0.000 3.135 78 L HA 0.169 4.511 4.340 0.003 0.000 0.279 78 L C 1.619 178.496 176.870 0.012 0.000 1.200 78 L CA -0.026 54.822 54.840 0.014 0.000 1.016 78 L CB 0.461 42.526 42.059 0.011 0.000 1.391 78 L HN 0.741 nan 8.230 nan 0.000 0.588 79 D N -0.192 120.215 120.400 0.012 0.000 2.378 79 D HA -0.160 4.481 4.640 0.003 0.000 0.222 79 D C 1.145 177.449 176.300 0.006 0.000 0.980 79 D CA 0.603 54.606 54.000 0.005 0.000 0.907 79 D CB 0.239 41.035 40.800 -0.007 0.000 0.899 79 D HN 0.140 nan 8.370 nan 0.000 0.527 80 K N 0.547 120.954 120.400 0.012 0.000 2.374 80 K HA 0.196 4.518 4.320 0.003 0.000 0.196 80 K C 0.016 176.621 176.600 0.008 0.000 1.023 80 K CA -0.113 56.182 56.287 0.014 0.000 1.103 80 K CB 1.481 33.995 32.500 0.023 0.000 0.848 80 K HN 0.097 nan 8.250 nan 0.000 0.528 81 V N 1.806 121.722 119.914 0.004 0.000 2.448 81 V HA 0.146 4.268 4.120 0.003 0.000 0.295 81 V C -0.172 175.920 176.094 -0.005 0.000 1.025 81 V CA -1.222 61.077 62.300 -0.003 0.000 0.859 81 V CB 2.136 33.957 31.823 -0.005 0.000 0.988 81 V HN 0.039 nan 8.190 nan 0.000 0.431 82 D N 4.234 124.629 120.400 -0.008 0.000 2.416 82 D HA 0.178 4.819 4.640 0.003 0.000 0.240 82 D C 1.066 177.359 176.300 -0.012 0.000 1.250 82 D CA 0.106 54.102 54.000 -0.008 0.000 0.967 82 D CB 0.857 41.651 40.800 -0.009 0.000 1.059 82 D HN 0.496 nan 8.370 nan 0.000 0.512 83 L N 3.330 124.547 121.223 -0.009 0.000 2.141 83 L HA -0.170 4.171 4.340 0.003 0.000 0.209 83 L C 2.042 178.905 176.870 -0.011 0.000 1.094 83 L CA 0.390 55.223 54.840 -0.011 0.000 0.763 83 L CB -0.191 41.864 42.059 -0.007 0.000 0.908 83 L HN 0.442 nan 8.230 nan 0.000 0.437 84 I N 0.303 120.868 120.570 -0.008 0.000 2.163 84 I HA -0.236 3.936 4.170 0.003 0.000 0.240 84 I C 2.572 178.682 176.117 -0.010 0.000 1.081 84 I CA 1.373 62.669 61.300 -0.008 0.000 1.353 84 I CB -1.041 36.956 38.000 -0.005 0.000 1.054 84 I HN 0.186 nan 8.210 nan 0.000 0.407 85 K N 0.927 121.321 120.400 -0.011 0.000 2.103 85 K HA -0.159 4.163 4.320 0.003 0.000 0.207 85 K C 2.300 178.890 176.600 -0.018 0.000 1.048 85 K CA 1.583 57.862 56.287 -0.013 0.000 0.930 85 K CB -0.725 31.768 32.500 -0.013 0.000 0.716 85 K HN 0.288 nan 8.250 nan 0.000 0.444 86 C N 0.734 120.021 119.300 -0.021 0.000 2.429 86 C HA -0.059 4.402 4.460 0.003 0.000 0.277 86 C C 2.590 177.564 174.990 -0.026 0.000 1.262 86 C CA 1.197 60.198 59.018 -0.028 0.000 1.733 86 C CB -0.720 27.001 27.740 -0.033 0.000 2.010 86 C HN 0.721 nan 8.230 nan 0.000 0.483 87 E N 0.844 121.032 120.200 -0.020 0.000 2.072 87 E HA -0.209 4.142 4.350 0.003 0.000 0.191 87 E C 1.909 178.501 176.600 -0.014 0.000 0.985 87 E CA 1.261 57.650 56.400 -0.017 0.000 0.801 87 E CB -0.190 29.503 29.700 -0.013 0.000 0.750 87 E HN 0.659 nan 8.360 nan 0.000 0.452 88 E N 0.116 120.308 120.200 -0.013 0.000 2.153 88 E HA -0.151 4.201 4.350 0.003 0.000 0.194 88 E C 1.472 178.065 176.600 -0.012 0.000 0.988 88 E CA 0.747 57.141 56.400 -0.010 0.000 0.811 88 E CB 0.079 29.774 29.700 -0.009 0.000 0.746 88 E HN 0.061 nan 8.360 nan 0.000 0.466 89 K N -0.374 120.017 120.400 -0.015 0.000 2.410 89 K HA 0.118 4.439 4.320 0.003 0.000 0.200 89 K C 0.787 177.377 176.600 -0.017 0.000 1.023 89 K CA 0.487 56.764 56.287 -0.016 0.000 1.149 89 K CB 0.931 33.420 32.500 -0.019 0.000 0.859 89 K HN 0.268 nan 8.250 nan 0.000 0.514 90 G N 0.989 109.779 108.800 -0.018 0.000 2.137 90 G HA2 -0.230 3.731 3.960 0.003 0.000 0.237 90 G HA3 -0.230 3.731 3.960 0.003 0.000 0.237 90 G C 0.022 174.902 174.900 -0.033 0.000 1.002 90 G CA 0.154 45.243 45.100 -0.018 0.000 0.702 90 G HN 0.121 nan 8.290 nan 0.000 0.515 91 V N 2.225 122.111 119.914 -0.047 0.000 2.407 91 V HA 0.518 4.640 4.120 0.003 0.000 0.278 91 V C 0.991 177.027 176.094 -0.097 0.000 1.037 91 V CA -1.155 61.097 62.300 -0.080 0.000 0.900 91 V CB 1.313 33.093 31.823 -0.073 0.000 0.983 91 V HN 0.353 nan 8.190 nan 0.000 0.459 92 R N 3.089 123.494 120.500 -0.158 0.000 2.679 92 R HA 0.544 4.885 4.340 0.003 0.000 0.269 92 R C -0.684 175.539 176.300 -0.128 0.000 1.076 92 R CA -0.327 55.686 56.100 -0.145 0.000 1.160 92 R CB 0.755 30.934 30.300 -0.202 0.000 1.054 92 R HN 0.461 nan 8.270 nan 0.000 0.507 93 V N 0.753 120.616 119.914 -0.085 0.000 2.623 93 V HA 0.394 4.516 4.120 0.003 0.000 0.304 93 V C 0.058 176.127 176.094 -0.042 0.000 1.054 93 V CA -0.769 61.495 62.300 -0.061 0.000 0.882 93 V CB 2.030 33.830 31.823 -0.038 0.000 1.002 93 V HN 1.018 nan 8.190 nan 0.000 0.424 94 T N 1.077 115.612 114.554 -0.031 0.000 2.916 94 T HA 0.822 5.173 4.350 0.003 0.000 0.292 94 T C -0.658 174.047 174.700 0.008 0.000 1.064 94 T CA -0.733 61.362 62.100 -0.008 0.000 1.011 94 T CB 2.617 71.484 68.868 -0.001 0.000 1.152 94 T HN 0.783 nan 8.240 nan 0.000 0.510 95 N N -0.797 117.912 118.700 0.015 0.000 3.387 95 N HA 0.489 5.231 4.740 0.003 0.000 0.322 95 N C -1.221 174.300 175.510 0.017 0.000 1.588 95 N CA -0.566 52.495 53.050 0.017 0.000 0.778 95 N CB 0.982 39.474 38.487 0.008 0.000 1.883 95 N HN 0.886 nan 8.380 nan 0.000 0.628 96 T N -2.371 112.181 114.554 -0.002 0.000 3.327 96 T HA 0.494 4.846 4.350 0.003 0.000 0.373 96 T C -2.905 171.783 174.700 -0.020 0.000 1.589 96 T CA -1.217 60.876 62.100 -0.011 0.000 1.497 96 T CB 0.742 69.583 68.868 -0.045 0.000 1.032 96 T HN 0.443 nan 8.240 nan 0.000 0.640 97 P HA 0.369 nan 4.420 nan 0.000 0.278 97 P C 0.105 177.403 177.300 -0.003 0.000 1.258 97 P CA 0.173 63.270 63.100 -0.005 0.000 0.811 97 P CB 1.060 32.762 31.700 0.002 0.000 1.063 98 D N -1.229 119.169 120.400 -0.003 0.000 3.624 98 D HA -0.210 4.431 4.640 0.003 0.000 0.198 98 D C 1.421 177.719 176.300 -0.003 0.000 1.553 98 D CA 2.320 56.319 54.000 -0.001 0.000 2.254 98 D CB -1.562 39.241 40.800 0.004 0.000 1.308 98 D HN 0.400 nan 8.370 nan 0.000 0.404 99 V N 0.251 120.163 119.914 -0.004 0.000 3.241 99 V HA -0.063 4.059 4.120 0.003 0.000 0.269 99 V C 2.041 178.126 176.094 -0.014 0.000 1.151 99 V CA 2.013 64.312 62.300 -0.003 0.000 1.158 99 V CB -0.725 31.101 31.823 0.004 0.000 0.764 99 V HN 0.339 nan 8.190 nan 0.000 0.508 100 L N -2.793 118.415 121.223 -0.024 0.000 2.766 100 L HA 0.446 4.788 4.340 0.003 0.000 0.242 100 L C 1.909 178.769 176.870 -0.016 0.000 1.136 100 L CA 0.745 55.568 54.840 -0.030 0.000 0.933 100 L CB -1.465 40.561 42.059 -0.055 0.000 1.241 100 L HN -0.003 nan 8.230 nan 0.000 0.522 101 T N 0.254 114.803 114.554 -0.009 0.000 2.665 101 T HA -0.190 4.162 4.350 0.003 0.000 0.268 101 T C 1.394 176.094 174.700 -0.000 0.000 1.035 101 T CA 2.202 64.300 62.100 -0.003 0.000 1.151 101 T CB -0.263 68.605 68.868 0.001 0.000 0.862 101 T HN 0.395 nan 8.240 nan 0.000 0.438 102 D N 1.024 121.425 120.400 0.003 0.000 2.106 102 D HA -0.107 4.534 4.640 0.003 0.000 0.191 102 D C 2.102 178.405 176.300 0.006 0.000 0.997 102 D CA 1.090 55.095 54.000 0.008 0.000 0.834 102 D CB -0.455 40.351 40.800 0.010 0.000 0.956 102 D HN 0.285 nan 8.370 nan 0.000 0.448 103 D N -0.233 120.168 120.400 0.001 0.000 2.117 103 D HA -0.083 4.558 4.640 0.003 0.000 0.198 103 D C 2.257 178.555 176.300 -0.003 0.000 0.982 103 D CA 0.416 54.416 54.000 0.000 0.000 0.828 103 D CB -0.017 40.782 40.800 -0.002 0.000 0.967 103 D HN 0.052 nan 8.370 nan 0.000 0.464 104 V N 1.283 121.193 119.914 -0.006 0.000 2.427 104 V HA -0.176 3.946 4.120 0.003 0.000 0.248 104 V C 2.474 178.557 176.094 -0.019 0.000 1.051 104 V CA 1.646 63.940 62.300 -0.011 0.000 1.048 104 V CB -0.641 31.177 31.823 -0.009 0.000 0.666 104 V HN 0.153 nan 8.190 nan 0.000 0.456 105 A N -0.156 122.657 122.820 -0.012 0.000 1.929 105 A HA -0.167 4.155 4.320 0.003 0.000 0.216 105 A C 1.952 179.528 177.584 -0.014 0.000 1.176 105 A CA 1.552 53.580 52.037 -0.014 0.000 0.628 105 A CB -0.489 18.510 19.000 -0.001 0.000 0.816 105 A HN 0.501 nan 8.150 nan 0.000 0.444 106 D N -0.164 120.234 120.400 -0.003 0.000 2.123 106 D HA -0.150 4.492 4.640 0.003 0.000 0.196 106 D C 1.765 178.049 176.300 -0.026 0.000 0.992 106 D CA 1.087 55.087 54.000 -0.001 0.000 0.833 106 D CB -0.421 40.385 40.800 0.010 0.000 0.954 106 D HN 0.318 nan 8.370 nan 0.000 0.455 107 L N 0.829 122.035 121.223 -0.029 0.000 2.079 107 L HA -0.109 4.233 4.340 0.003 0.000 0.210 107 L C 2.132 178.958 176.870 -0.073 0.000 1.081 107 L CA 1.605 56.420 54.840 -0.042 0.000 0.752 107 L CB -0.743 41.297 42.059 -0.032 0.000 0.896 107 L HN -0.011 nan 8.230 nan 0.000 0.433 108 A N -0.682 122.092 122.820 -0.077 0.000 1.930 108 A HA -0.146 4.175 4.320 0.003 0.000 0.217 108 A C 2.104 179.592 177.584 -0.160 0.000 1.175 108 A CA 1.702 53.675 52.037 -0.107 0.000 0.627 108 A CB -0.641 18.305 19.000 -0.090 0.000 0.815 108 A HN 0.399 nan 8.150 nan 0.000 0.443 109 I N -0.058 120.423 120.570 -0.149 0.000 2.353 109 I HA -0.136 4.036 4.170 0.003 0.000 0.248 109 I C 2.641 178.603 176.117 -0.259 0.000 1.119 109 I CA 1.375 62.530 61.300 -0.241 0.000 1.417 109 I CB -1.953 35.959 38.000 -0.145 0.000 1.078 109 I HN 0.344 nan 8.210 nan 0.000 0.421 110 G N 1.046 109.757 108.800 -0.149 0.000 2.418 110 G HA2 -0.191 3.771 3.960 0.003 0.000 0.217 110 G HA3 -0.191 3.771 3.960 0.003 0.000 0.217 110 G C 1.864 176.673 174.900 -0.151 0.000 1.158 110 G CA 0.358 45.385 45.100 -0.122 0.000 0.771 110 G HN 0.303 nan 8.290 nan 0.000 0.545 111 L N -0.063 121.068 121.223 -0.153 0.000 2.093 111 L HA 0.052 4.394 4.340 0.003 0.000 0.208 111 L C 2.789 179.535 176.870 -0.207 0.000 1.085 111 L CA 0.495 55.247 54.840 -0.146 0.000 0.755 111 L CB -0.216 41.768 42.059 -0.124 0.000 0.904 111 L HN 0.197 nan 8.230 nan 0.000 0.435 112 I N -0.598 119.782 120.570 -0.316 0.000 2.142 112 I HA -0.328 3.843 4.170 0.003 0.000 0.240 112 I C 2.334 178.187 176.117 -0.440 0.000 1.078 112 I CA 1.421 62.453 61.300 -0.447 0.000 1.343 112 I CB -0.218 37.320 38.000 -0.771 0.000 1.046 112 I HN 0.176 nan 8.210 nan 0.000 0.405 113 L N 0.305 121.250 121.223 -0.463 0.000 2.017 113 L HA -0.206 4.136 4.340 0.003 0.000 0.208 113 L C 2.809 179.578 176.870 -0.169 0.000 1.073 113 L CA 1.404 56.066 54.840 -0.298 0.000 0.745 113 L CB -0.758 41.169 42.059 -0.218 0.000 0.894 113 L HN 0.248 nan 8.230 nan 0.000 0.432 114 A N -0.600 122.130 122.820 -0.150 0.000 1.972 114 A HA -0.121 4.201 4.320 0.003 0.000 0.219 114 A C 2.291 179.825 177.584 -0.084 0.000 1.169 114 A CA 1.705 53.681 52.037 -0.100 0.000 0.635 114 A CB -0.614 18.337 19.000 -0.083 0.000 0.810 114 A HN 0.217 nan 8.150 nan 0.000 0.446 115 V N -0.793 119.062 119.914 -0.098 0.000 2.331 115 V HA -0.132 3.989 4.120 0.003 0.000 0.242 115 V C 2.416 178.478 176.094 -0.055 0.000 1.034 115 V CA 1.581 63.841 62.300 -0.067 0.000 1.027 115 V CB -0.695 31.083 31.823 -0.075 0.000 0.667 115 V HN 0.458 nan 8.190 nan 0.000 0.457 116 L N -0.074 121.099 121.223 -0.083 0.000 2.131 116 L HA -0.065 4.276 4.340 0.003 0.000 0.210 116 L C 2.210 179.075 176.870 -0.009 0.000 1.092 116 L CA 1.743 56.558 54.840 -0.041 0.000 0.759 116 L CB -0.479 41.552 42.059 -0.047 0.000 0.903 116 L HN 0.196 nan 8.230 nan 0.000 0.435 117 R N -0.365 120.119 120.500 -0.027 0.000 2.393 117 R HA 0.210 4.552 4.340 0.003 0.000 0.244 117 R C 0.038 176.322 176.300 -0.026 0.000 0.920 117 R CA -0.230 55.863 56.100 -0.011 0.000 1.076 117 R CB 0.094 30.381 30.300 -0.023 0.000 1.119 117 R HN 0.133 nan 8.270 nan 0.000 0.524 118 R N 0.607 121.099 120.500 -0.013 0.000 3.502 118 R HA -0.188 4.154 4.340 0.003 0.000 0.266 118 R C 0.998 177.221 176.300 -0.130 0.000 1.077 118 R CA 0.359 56.455 56.100 -0.007 0.000 0.718 118 R CB -2.739 27.656 30.300 0.159 0.000 1.120 118 R HN 0.358 nan 8.270 nan 0.000 0.457 119 I N -1.423 119.076 120.570 -0.120 0.000 2.335 119 I HA -0.349 3.823 4.170 0.003 0.000 0.251 119 I C 2.282 178.308 176.117 -0.152 0.000 1.129 119 I CA 1.829 63.037 61.300 -0.153 0.000 1.402 119 I CB -0.183 37.753 38.000 -0.106 0.000 1.069 119 I HN 0.313 nan 8.210 nan 0.000 0.424 120 C N 0.316 119.556 119.300 -0.099 0.000 2.475 120 C HA -0.044 4.417 4.460 0.003 0.000 0.279 120 C C 2.637 177.584 174.990 -0.073 0.000 1.322 120 C CA 0.293 59.269 59.018 -0.071 0.000 1.734 120 C CB -0.763 26.957 27.740 -0.033 0.000 2.005 120 C HN 0.466 nan 8.230 nan 0.000 0.495 121 E N 0.052 120.213 120.200 -0.065 0.000 2.204 121 E HA -0.134 4.218 4.350 0.003 0.000 0.194 121 E C 2.116 178.594 176.600 -0.203 0.000 0.989 121 E CA 0.884 57.279 56.400 -0.008 0.000 0.824 121 E CB -0.545 29.256 29.700 0.170 0.000 0.756 121 E HN 0.656 nan 8.360 nan 0.000 0.477 122 C N 1.382 120.352 119.300 -0.551 0.000 2.446 122 C HA -0.106 4.356 4.460 0.003 0.000 0.277 122 C C 2.424 177.210 174.990 -0.341 0.000 1.275 122 C CA 0.711 59.224 59.018 -0.842 0.000 1.727 122 C CB -0.664 26.570 27.740 -0.844 0.000 2.010 122 C HN 0.495 nan 8.230 nan 0.000 0.486 123 D N 0.394 120.666 120.400 -0.213 0.000 2.178 123 D HA -0.132 4.509 4.640 0.003 0.000 0.202 123 D C 2.050 178.330 176.300 -0.033 0.000 0.974 123 D CA 1.147 55.083 54.000 -0.107 0.000 0.841 123 D CB -0.116 40.631 40.800 -0.087 0.000 0.953 123 D HN 0.490 nan 8.370 nan 0.000 0.478 124 K N -0.704 119.691 120.400 -0.008 0.000 2.031 124 K HA -0.149 4.173 4.320 0.003 0.000 0.205 124 K C 2.213 178.874 176.600 0.103 0.000 1.049 124 K CA 0.724 57.038 56.287 0.044 0.000 0.939 124 K CB -0.346 32.187 32.500 0.055 0.000 0.717 124 K HN 0.153 nan 8.250 nan 0.000 0.438 125 Y N 1.649 121.948 120.300 -0.003 0.000 2.081 125 Y HA -0.353 4.200 4.550 0.005 0.000 0.280 125 Y C 1.993 177.923 175.900 0.051 0.000 1.163 125 Y CA 1.569 59.707 58.100 0.064 0.000 1.135 125 Y CB -0.393 38.133 38.460 0.111 0.000 0.970 125 Y HN -0.224 nan 8.280 nan 0.000 0.498 126 V N 1.004 121.011 119.914 0.155 0.000 2.255 126 V HA -0.354 3.767 4.120 0.003 0.000 0.247 126 V C 2.364 178.498 176.094 0.067 0.000 1.051 126 V CA 2.471 64.832 62.300 0.102 0.000 1.018 126 V CB -0.661 31.191 31.823 0.047 0.000 0.641 126 V HN 0.389 nan 8.190 nan 0.000 0.445 127 R N 0.429 120.955 120.500 0.045 0.000 2.200 127 R HA -0.144 4.197 4.340 0.003 0.000 0.234 127 R C 1.885 178.202 176.300 0.029 0.000 1.127 127 R CA 1.303 57.423 56.100 0.034 0.000 0.989 127 R CB -0.305 30.008 30.300 0.022 0.000 0.869 127 R HN 0.662 nan 8.270 nan 0.000 0.459 128 R N -0.540 119.972 120.500 0.020 0.000 2.515 128 R HA 0.231 4.572 4.340 0.003 0.000 0.294 128 R C 0.691 177.004 176.300 0.022 0.000 1.021 128 R CA 0.450 56.562 56.100 0.019 0.000 1.081 128 R CB 0.262 30.574 30.300 0.020 0.000 1.263 128 R HN 0.088 nan 8.270 nan 0.000 0.557 129 G N 0.172 108.984 108.800 0.019 0.000 2.155 129 G HA2 -0.402 3.560 3.960 0.003 0.000 0.257 129 G HA3 -0.402 3.560 3.960 0.003 0.000 0.257 129 G C 0.929 175.834 174.900 0.009 0.000 0.983 129 G CA 0.250 45.364 45.100 0.023 0.000 0.676 129 G HN 0.552 nan 8.290 nan 0.000 0.528 130 A N -0.937 121.819 122.820 -0.106 0.000 2.119 130 A HA 0.220 4.542 4.320 0.003 0.000 0.217 130 A C 1.838 179.307 177.584 -0.191 0.000 1.153 130 A CA 1.690 53.608 52.037 -0.199 0.000 0.692 130 A CB -0.450 18.130 19.000 -0.700 0.000 0.799 130 A HN 0.891 nan 8.150 nan 0.000 0.458 131 W N 1.444 122.561 121.300 -0.306 0.000 2.392 131 W HA -0.103 4.557 4.660 -0.000 0.000 0.279 131 W C 1.623 178.089 176.519 -0.088 0.000 1.225 131 W CA 1.407 58.747 57.345 -0.009 0.000 1.233 131 W CB -0.263 29.241 29.460 0.074 0.000 1.122 131 W HN 0.335 nan 8.180 nan 0.000 0.561 132 K N -1.121 119.167 120.400 -0.186 0.000 2.280 132 K HA -0.155 4.167 4.320 0.003 0.000 0.202 132 K C 1.568 177.823 176.600 -0.575 0.000 1.047 132 K CA 1.274 57.242 56.287 -0.531 0.000 0.942 132 K CB -0.533 31.476 32.500 -0.820 0.000 0.739 132 K HN 0.137 nan 8.250 nan 0.000 0.457 133 F N -0.545 119.444 119.950 0.065 0.000 2.721 133 F HA 0.231 4.758 4.527 0.000 0.000 0.301 133 F C 1.076 176.953 175.800 0.128 0.000 1.096 133 F CA -0.245 57.796 58.000 0.068 0.000 1.308 133 F CB 1.222 40.247 39.000 0.041 0.000 1.086 133 F HN -0.009 nan 8.300 nan 0.000 0.587 134 G N -0.746 108.254 108.800 0.334 0.000 2.324 134 G HA2 0.094 4.056 3.960 0.003 0.000 0.293 134 G HA3 0.094 4.056 3.960 0.003 0.000 0.293 134 G C -2.131 173.083 174.900 0.523 0.000 1.297 134 G CA -1.044 44.264 45.100 0.348 0.000 0.853 134 G HN -0.239 nan 8.290 nan 0.000 0.535 135 D N -0.155 120.476 120.400 0.385 0.000 2.302 135 D HA 0.509 5.150 4.640 0.003 0.000 0.248 135 D C 0.070 176.458 176.300 0.148 0.000 1.094 135 D CA -0.049 54.139 54.000 0.313 0.000 0.897 135 D CB 1.308 42.222 40.800 0.190 0.000 1.200 135 D HN 0.222 nan 8.370 nan 0.000 0.429 136 F N 2.083 121.863 119.950 -0.284 0.000 2.490 136 F HA 0.030 4.557 4.527 -0.000 0.000 0.336 136 F C 1.323 176.965 175.800 -0.264 0.000 1.178 136 F CA -0.336 57.295 58.000 -0.615 0.000 1.301 136 F CB 0.563 39.109 39.000 -0.756 0.000 1.175 136 F HN 0.191 nan 8.300 nan 0.000 0.593 137 K N 4.711 124.594 120.400 -0.862 0.000 2.230 137 K HA 0.232 4.553 4.320 0.003 0.000 0.253 137 K C -0.741 175.737 176.600 -0.203 0.000 1.008 137 K CA -0.572 55.431 56.287 -0.473 0.000 0.910 137 K CB 0.333 32.499 32.500 -0.558 0.000 0.994 137 K HN 0.668 nan 8.250 nan 0.000 0.495 138 L N 1.951 123.111 121.223 -0.105 0.000 2.456 138 L HA 0.067 4.409 4.340 0.003 0.000 0.272 138 L C 1.033 177.898 176.870 -0.007 0.000 1.189 138 L CA -0.106 54.720 54.840 -0.023 0.000 0.846 138 L CB 0.836 42.883 42.059 -0.019 0.000 1.111 138 L HN 1.019 nan 8.230 nan 0.000 0.475 139 T N -1.357 113.218 114.554 0.035 0.000 2.619 139 T HA 0.440 4.791 4.350 0.003 0.000 0.244 139 T C -0.057 174.662 174.700 0.032 0.000 0.893 139 T CA -0.626 61.499 62.100 0.042 0.000 1.093 139 T CB 1.466 70.381 68.868 0.079 0.000 1.567 139 T HN 0.445 nan 8.240 nan 0.000 0.549 140 T N 1.250 115.827 114.554 0.037 0.000 2.807 140 T HA 0.512 4.864 4.350 0.003 0.000 0.279 140 T C -0.517 174.222 174.700 0.064 0.000 0.993 140 T CA -0.708 61.416 62.100 0.040 0.000 0.970 140 T CB 1.503 70.390 68.868 0.032 0.000 0.950 140 T HN 0.692 nan 8.240 nan 0.000 0.441 141 K N 2.418 122.859 120.400 0.069 0.000 2.379 141 K HA 0.162 4.484 4.320 0.003 0.000 0.284 141 K C 0.389 177.082 176.600 0.155 0.000 1.044 141 K CA -0.395 55.950 56.287 0.096 0.000 0.974 141 K CB 0.239 32.777 32.500 0.064 0.000 0.962 141 K HN 0.490 nan 8.250 nan 0.000 0.474 142 F N 2.854 122.809 119.950 0.009 0.000 2.118 142 F HA 0.091 4.620 4.527 0.004 0.000 0.293 142 F C 0.536 176.351 175.800 0.026 0.000 1.102 142 F CA 0.406 58.396 58.000 -0.016 0.000 1.247 142 F CB -0.346 38.610 39.000 -0.073 0.000 1.017 142 F HN 0.405 nan 8.300 nan 0.000 0.475 143 S N 0.723 116.334 115.700 -0.148 0.000 2.593 143 S HA 0.334 4.805 4.470 0.003 0.000 0.300 143 S C 1.150 175.663 174.600 -0.145 0.000 1.267 143 S CA 0.900 58.971 58.200 -0.216 0.000 1.065 143 S CB -0.311 62.872 63.200 -0.028 0.000 0.807 143 S HN 0.961 nan 8.310 nan 0.000 0.499 144 G N 2.689 111.390 108.800 -0.165 0.000 2.253 144 G HA2 -0.229 3.733 3.960 0.003 0.000 0.251 144 G HA3 -0.229 3.733 3.960 0.003 0.000 0.251 144 G C 0.087 174.951 174.900 -0.060 0.000 0.998 144 G CA -0.042 45.009 45.100 -0.082 0.000 0.621 144 G HN 0.543 nan 8.290 nan 0.000 0.524 145 K N 0.985 121.345 120.400 -0.067 0.000 2.380 145 K HA 0.293 4.615 4.320 0.003 0.000 0.267 145 K C 0.960 177.560 176.600 0.000 0.000 0.990 145 K CA -0.235 56.050 56.287 -0.003 0.000 0.946 145 K CB 0.229 32.772 32.500 0.072 0.000 0.937 145 K HN 0.461 nan 8.250 nan 0.000 0.491 146 R N 0.957 121.467 120.500 0.017 0.000 2.296 146 R HA 0.168 4.510 4.340 0.003 0.000 0.323 146 R C -0.402 175.912 176.300 0.023 0.000 1.067 146 R CA -0.300 55.811 56.100 0.019 0.000 0.946 146 R CB 0.403 30.712 30.300 0.015 0.000 0.991 146 R HN 0.133 nan 8.270 nan 0.000 0.448 147 V N 3.090 123.017 119.914 0.023 0.000 2.347 147 V HA 0.393 4.514 4.120 0.003 0.000 0.280 147 V C 0.634 176.731 176.094 0.005 0.000 1.021 147 V CA -0.662 61.650 62.300 0.020 0.000 0.847 147 V CB 1.632 33.473 31.823 0.029 0.000 0.990 147 V HN 0.912 nan 8.190 nan 0.000 0.444 148 G N 5.114 113.912 108.800 -0.003 0.000 2.356 148 G HA2 0.742 4.704 3.960 0.003 0.000 0.322 148 G HA3 0.742 4.704 3.960 0.003 0.000 0.322 148 G C -0.901 174.008 174.900 0.015 0.000 1.125 148 G CA -0.466 44.638 45.100 0.007 0.000 0.885 148 G HN 0.614 nan 8.290 nan 0.000 0.467 149 I N 2.202 122.813 120.570 0.070 0.000 2.418 149 I HA 0.289 4.460 4.170 0.003 0.000 0.287 149 I C -0.361 175.825 176.117 0.115 0.000 1.008 149 I CA -0.651 60.684 61.300 0.059 0.000 1.104 149 I CB 2.311 40.329 38.000 0.031 0.000 1.264 149 I HN 0.270 nan 8.210 nan 0.000 0.438 150 I N 6.140 126.750 120.570 0.067 0.000 2.308 150 I HA 0.403 4.575 4.170 0.003 0.000 0.293 150 I C 0.704 176.856 176.117 0.058 0.000 1.078 150 I CA -0.036 61.328 61.300 0.107 0.000 1.292 150 I CB 0.521 38.557 38.000 0.059 0.000 1.423 150 I HN 0.870 nan 8.210 nan 0.000 0.493 151 G N 5.694 114.545 108.800 0.085 0.000 2.830 151 G HA2 -0.188 3.773 3.960 0.003 0.000 0.298 151 G HA3 -0.188 3.773 3.960 0.003 0.000 0.298 151 G C -0.688 174.238 174.900 0.043 0.000 1.031 151 G CA -0.926 44.198 45.100 0.040 0.000 1.179 151 G HN 0.538 nan 8.290 nan 0.000 0.527 152 L N 3.095 124.358 121.223 0.067 0.000 2.583 152 L HA 0.603 4.945 4.340 0.003 0.000 0.239 152 L C 1.234 178.093 176.870 -0.018 0.000 1.347 152 L CA 0.854 55.689 54.840 -0.008 0.000 1.246 152 L CB -0.385 41.583 42.059 -0.151 0.000 1.496 152 L HN 0.697 nan 8.230 nan 0.000 0.413 153 G N -0.033 108.765 108.800 -0.003 0.000 2.773 153 G HA2 0.200 4.162 3.960 0.003 0.000 0.186 153 G HA3 0.200 4.162 3.960 0.003 0.000 0.186 153 G C 0.865 175.763 174.900 -0.004 0.000 1.411 153 G CA -0.435 44.663 45.100 -0.002 0.000 1.054 153 G HN 0.346 nan 8.290 nan 0.000 0.579 154 R N -1.104 119.396 120.500 -0.000 0.000 2.080 154 R HA -0.055 4.286 4.340 0.003 0.000 0.236 154 R C 2.542 178.843 176.300 0.001 0.000 1.137 154 R CA 1.583 57.684 56.100 0.001 0.000 0.943 154 R CB -0.428 29.873 30.300 0.002 0.000 0.846 154 R HN 0.436 nan 8.270 nan 0.000 0.431 155 I N -0.566 120.004 120.570 -0.001 0.000 2.333 155 I HA -0.091 4.080 4.170 0.003 0.000 0.246 155 I C 2.526 178.637 176.117 -0.009 0.000 1.106 155 I CA 1.124 62.422 61.300 -0.005 0.000 1.411 155 I CB -0.466 37.530 38.000 -0.007 0.000 1.082 155 I HN 0.309 nan 8.210 nan 0.000 0.420 156 G N 1.105 109.898 108.800 -0.011 0.000 2.440 156 G HA2 -0.272 3.690 3.960 0.003 0.000 0.218 156 G HA3 -0.272 3.690 3.960 0.003 0.000 0.218 156 G C 1.651 176.538 174.900 -0.022 0.000 1.154 156 G CA 0.690 45.779 45.100 -0.018 0.000 0.767 156 G HN 0.238 nan 8.290 nan 0.000 0.552 157 L N 1.307 122.525 121.223 -0.008 0.000 2.046 157 L HA 0.164 4.505 4.340 0.003 0.000 0.208 157 L C 3.105 179.991 176.870 0.026 0.000 1.077 157 L CA 2.069 56.919 54.840 0.017 0.000 0.747 157 L CB -0.703 41.370 42.059 0.023 0.000 0.896 157 L HN 0.240 nan 8.230 nan 0.000 0.432 158 A N -1.201 121.629 122.820 0.017 0.000 1.908 158 A HA -0.174 4.148 4.320 0.003 0.000 0.218 158 A C 2.273 179.871 177.584 0.023 0.000 1.181 158 A CA 2.108 54.159 52.037 0.023 0.000 0.627 158 A CB -1.118 17.891 19.000 0.015 0.000 0.818 158 A HN 0.307 nan 8.150 nan 0.000 0.445 159 V N -0.204 119.711 119.914 0.003 0.000 2.261 159 V HA -0.252 3.869 4.120 0.003 0.000 0.246 159 V C 3.088 179.177 176.094 -0.008 0.000 1.047 159 V CA 1.981 64.277 62.300 -0.005 0.000 1.015 159 V CB -1.349 30.457 31.823 -0.028 0.000 0.642 159 V HN 0.637 nan 8.190 nan 0.000 0.446 160 A N -0.206 122.582 122.820 -0.054 0.000 1.892 160 A HA -0.317 4.004 4.320 0.003 0.000 0.218 160 A C 2.147 179.714 177.584 -0.028 0.000 1.188 160 A CA 2.349 54.299 52.037 -0.145 0.000 0.631 160 A CB -0.610 18.202 19.000 -0.314 0.000 0.822 160 A HN 0.659 nan 8.150 nan 0.000 0.447 161 E N -0.932 119.303 120.200 0.059 0.000 2.150 161 E HA -0.157 4.195 4.350 0.003 0.000 0.193 161 E C 2.327 178.995 176.600 0.112 0.000 0.985 161 E CA 0.951 57.416 56.400 0.108 0.000 0.814 161 E CB -0.120 29.641 29.700 0.102 0.000 0.752 161 E HN 0.556 nan 8.360 nan 0.000 0.466 162 R N 0.620 121.189 120.500 0.115 0.000 2.070 162 R HA -0.099 4.243 4.340 0.003 0.000 0.233 162 R C 2.406 178.889 176.300 0.305 0.000 1.137 162 R CA 1.322 57.539 56.100 0.196 0.000 0.945 162 R CB -0.372 30.028 30.300 0.167 0.000 0.845 162 R HN 0.112 nan 8.270 nan 0.000 0.430 163 A N 1.118 124.059 122.820 0.202 0.000 1.986 163 A HA -0.244 4.077 4.320 0.003 0.000 0.220 163 A C 1.902 179.584 177.584 0.164 0.000 1.171 163 A CA 1.629 53.778 52.037 0.188 0.000 0.640 163 A CB -0.456 18.597 19.000 0.088 0.000 0.811 163 A HN 0.379 nan 8.150 nan 0.000 0.451 164 E N -0.506 119.765 120.200 0.118 0.000 2.085 164 E HA -0.161 4.191 4.350 0.003 0.000 0.194 164 E C 2.154 178.806 176.600 0.087 0.000 0.994 164 E CA 0.970 57.425 56.400 0.093 0.000 0.801 164 E CB -0.268 29.502 29.700 0.116 0.000 0.743 164 E HN 0.645 nan 8.360 nan 0.000 0.453 165 A N 0.047 122.935 122.820 0.113 0.000 2.172 165 A HA -0.098 4.223 4.320 0.003 0.000 0.216 165 A C 1.239 178.727 177.584 -0.161 0.000 1.154 165 A CA 0.731 52.755 52.037 -0.022 0.000 0.701 165 A CB -0.433 18.535 19.000 -0.054 0.000 0.789 165 A HN 0.193 nan 8.150 nan 0.000 0.465 166 F N -0.709 119.170 119.950 -0.117 0.000 2.639 166 F HA 0.223 4.752 4.527 0.003 0.000 0.300 166 F C 0.288 175.936 175.800 -0.254 0.000 1.109 166 F CA 0.040 57.902 58.000 -0.231 0.000 1.335 166 F CB -0.087 38.614 39.000 -0.497 0.000 1.014 166 F HN 0.229 nan 8.300 nan 0.000 0.537 167 D N -0.858 119.532 120.400 -0.016 0.000 2.981 167 D HA -0.198 4.444 4.640 0.003 0.000 0.223 167 D C -0.533 175.736 176.300 -0.052 0.000 1.151 167 D CA 0.386 54.366 54.000 -0.033 0.000 0.827 167 D CB -1.412 39.361 40.800 -0.045 0.000 1.101 167 D HN 0.197 nan 8.370 nan 0.000 0.426 168 C N 1.033 120.291 119.300 -0.069 0.000 2.415 168 C HA 0.396 4.858 4.460 0.003 0.000 0.369 168 C C -1.735 173.245 174.990 -0.017 0.000 1.279 168 C CA -1.424 57.544 59.018 -0.083 0.000 1.886 168 C CB 0.332 27.991 27.740 -0.134 0.000 2.468 168 C HN 0.142 nan 8.230 nan 0.000 0.553 169 P HA 0.183 nan 4.420 nan 0.000 0.267 169 P C -0.559 176.759 177.300 0.030 0.000 1.205 169 P CA 0.181 63.306 63.100 0.042 0.000 0.765 169 P CB 0.230 31.961 31.700 0.052 0.000 0.828 170 I N 2.403 122.991 120.570 0.031 0.000 2.377 170 I HA 0.348 4.520 4.170 0.003 0.000 0.293 170 I C 0.556 176.731 176.117 0.096 0.000 0.987 170 I CA -0.240 61.013 61.300 -0.078 0.000 1.185 170 I CB 0.967 38.632 38.000 -0.559 0.000 1.341 170 I HN 0.218 nan 8.210 nan 0.000 0.455 171 S N 5.834 121.614 115.700 0.133 0.000 2.568 171 S HA 0.840 5.312 4.470 0.003 0.000 0.293 171 S C -1.125 173.686 174.600 0.352 0.000 1.089 171 S CA -0.571 57.813 58.200 0.307 0.000 0.945 171 S CB 2.533 65.921 63.200 0.313 0.000 1.077 171 S HN 0.538 nan 8.310 nan 0.000 0.485 172 Y N -0.307 120.118 120.300 0.208 0.000 2.624 172 Y HA 0.797 5.349 4.550 0.003 0.000 0.334 172 Y C -1.949 174.039 175.900 0.146 0.000 1.155 172 Y CA -1.546 56.644 58.100 0.151 0.000 1.046 172 Y CB 0.901 39.446 38.460 0.143 0.000 1.316 172 Y HN 0.547 nan 8.280 nan 0.000 0.457 173 F N 1.963 121.881 119.950 -0.053 0.000 2.507 173 F HA 0.819 5.348 4.527 0.003 0.000 0.328 173 F C -0.990 174.853 175.800 0.072 0.000 1.136 173 F CA -0.327 57.544 58.000 -0.215 0.000 0.930 173 F CB 1.951 40.846 39.000 -0.175 0.000 1.166 173 F HN 0.692 nan 8.300 nan 0.000 0.436 174 S N 4.508 119.826 115.700 -0.636 0.000 2.661 174 S HA 0.455 4.927 4.470 0.003 0.000 0.285 174 S C 0.774 175.011 174.600 -0.605 0.000 1.138 174 S CA -0.775 57.147 58.200 -0.463 0.000 0.855 174 S CB 2.105 65.370 63.200 0.109 0.000 1.136 174 S HN 0.820 nan 8.310 nan 0.000 0.484 175 R N 0.659 120.951 120.500 -0.346 0.000 2.148 175 R HA 0.026 4.367 4.340 0.003 0.000 0.227 175 R C 0.399 176.692 176.300 -0.011 0.000 1.103 175 R CA 0.998 56.998 56.100 -0.167 0.000 0.983 175 R CB 0.047 30.314 30.300 -0.056 0.000 0.874 175 R HN 0.587 nan 8.270 nan 0.000 0.451 176 S N -0.176 115.515 115.700 -0.014 0.000 2.536 176 S HA 0.388 4.860 4.470 0.003 0.000 0.287 176 S C -1.020 173.517 174.600 -0.105 0.000 1.101 176 S CA -1.189 56.963 58.200 -0.079 0.000 0.950 176 S CB 2.324 65.490 63.200 -0.056 0.000 1.056 176 S HN -0.040 nan 8.310 nan 0.000 0.481 177 K N 1.929 122.077 120.400 -0.420 0.000 2.339 177 K HA 0.191 4.512 4.320 0.003 0.000 0.286 177 K C -0.091 176.496 176.600 -0.021 0.000 1.050 177 K CA -0.438 55.658 56.287 -0.319 0.000 0.956 177 K CB 0.546 32.691 32.500 -0.593 0.000 0.990 177 K HN 0.674 nan 8.250 nan 0.000 0.475 178 K N 4.917 125.400 120.400 0.138 0.000 2.378 178 K HA 0.107 4.428 4.320 0.003 0.000 0.288 178 K C -2.347 174.246 176.600 -0.012 0.000 1.057 178 K CA -1.331 54.968 56.287 0.019 0.000 0.971 178 K CB 0.341 32.812 32.500 -0.048 0.000 0.975 178 K HN 0.187 nan 8.250 nan 0.000 0.475 179 P HA 0.070 nan 4.420 nan 0.000 0.272 179 P C -0.893 176.371 177.300 -0.060 0.000 1.230 179 P CA -0.143 62.929 63.100 -0.045 0.000 0.788 179 P CB 0.393 32.066 31.700 -0.045 0.000 0.949 180 N N -3.121 115.543 118.700 -0.061 0.000 2.753 180 N HA -0.167 4.574 4.740 0.003 0.000 0.251 180 N C -0.410 175.025 175.510 -0.126 0.000 1.097 180 N CA 0.748 53.752 53.050 -0.077 0.000 0.786 180 N CB -1.002 37.444 38.487 -0.068 0.000 1.137 180 N HN 0.499 nan 8.380 nan 0.000 0.566 181 T N 0.083 114.549 114.554 -0.145 0.000 2.824 181 T HA 0.293 4.645 4.350 0.003 0.000 0.280 181 T C 0.680 175.247 174.700 -0.222 0.000 0.995 181 T CA -0.671 61.250 62.100 -0.299 0.000 1.009 181 T CB 0.724 69.346 68.868 -0.410 0.000 0.955 181 T HN 0.296 nan 8.240 nan 0.000 0.452 182 N N 3.743 122.262 118.700 -0.302 0.000 2.276 182 N HA 0.058 4.800 4.740 0.003 0.000 0.212 182 N C -0.247 175.301 175.510 0.063 0.000 1.127 182 N CA -0.518 52.477 53.050 -0.092 0.000 0.834 182 N CB 0.138 38.590 38.487 -0.058 0.000 1.014 182 N HN 0.581 nan 8.380 nan 0.000 0.491 183 Y N 1.090 121.475 120.300 0.141 0.000 2.314 183 Y HA 0.076 4.628 4.550 0.003 0.000 0.334 183 Y C 0.988 177.072 175.900 0.305 0.000 1.266 183 Y CA -0.775 57.461 58.100 0.227 0.000 1.391 183 Y CB 0.700 39.304 38.460 0.240 0.000 1.306 183 Y HN -0.093 nan 8.280 nan 0.000 0.558 184 T N 2.269 117.081 114.554 0.430 0.000 2.729 184 T HA 0.055 4.407 4.350 0.003 0.000 0.296 184 T C -0.848 173.869 174.700 0.028 0.000 0.928 184 T CA -0.295 61.907 62.100 0.169 0.000 1.045 184 T CB -0.425 68.483 68.868 0.066 0.000 0.902 184 T HN 0.347 nan 8.240 nan 0.000 0.500 185 Y N 4.102 124.235 120.300 -0.279 0.000 2.335 185 Y HA 0.395 4.947 4.550 0.003 0.000 0.331 185 Y C -0.958 174.664 175.900 -0.464 0.000 1.094 185 Y CA -0.680 57.059 58.100 -0.601 0.000 1.253 185 Y CB 0.347 38.530 38.460 -0.462 0.000 1.203 185 Y HN 0.568 nan 8.280 nan 0.000 0.508 186 Y N 2.688 122.485 120.300 -0.838 0.000 2.446 186 Y HA 0.402 4.954 4.550 0.003 0.000 0.345 186 Y C 0.893 176.407 175.900 -0.643 0.000 0.984 186 Y CA -0.663 57.131 58.100 -0.509 0.000 1.058 186 Y CB 2.397 40.694 38.460 -0.272 0.000 1.220 186 Y HN 0.758 nan 8.280 nan 0.000 0.455 187 G N 0.515 109.259 108.800 -0.095 0.000 3.141 187 G HA2 0.259 4.221 3.960 0.003 0.000 0.218 187 G HA3 0.259 4.221 3.960 0.003 0.000 0.218 187 G C -0.310 174.627 174.900 0.061 0.000 1.170 187 G CA 0.385 45.564 45.100 0.133 0.000 0.769 187 G HN 0.485 nan 8.290 nan 0.000 0.546 188 S N -1.702 113.826 115.700 -0.287 0.000 2.535 188 S HA 0.307 4.778 4.470 0.003 0.000 0.272 188 S C 0.624 174.732 174.600 -0.821 0.000 1.149 188 S CA -0.415 57.361 58.200 -0.708 0.000 0.888 188 S CB 1.755 64.769 63.200 -0.310 0.000 1.110 188 S HN -0.057 nan 8.310 nan 0.000 0.463 189 V N 2.629 121.930 119.914 -1.021 0.000 2.392 189 V HA -0.138 3.984 4.120 0.003 0.000 0.249 189 V C 2.399 178.284 176.094 -0.349 0.000 1.059 189 V CA 2.103 64.052 62.300 -0.585 0.000 1.051 189 V CB -0.876 30.703 31.823 -0.407 0.000 0.658 189 V HN 0.793 nan 8.190 nan 0.000 0.455 190 V N -0.031 119.702 119.914 -0.302 0.000 2.295 190 V HA -0.297 3.825 4.120 0.003 0.000 0.246 190 V C 2.467 178.429 176.094 -0.220 0.000 1.049 190 V CA 2.362 64.536 62.300 -0.210 0.000 1.024 190 V CB -0.586 31.142 31.823 -0.158 0.000 0.648 190 V HN 0.660 nan 8.190 nan 0.000 0.447 191 E N -0.175 119.888 120.200 -0.228 0.000 2.118 191 E HA -0.274 4.078 4.350 0.003 0.000 0.195 191 E C 2.159 178.477 176.600 -0.470 0.000 0.992 191 E CA 1.426 57.682 56.400 -0.239 0.000 0.804 191 E CB -0.128 29.511 29.700 -0.101 0.000 0.741 191 E HN 0.424 nan 8.360 nan 0.000 0.458 192 L N 0.902 121.833 121.223 -0.487 0.000 2.012 192 L HA -0.123 4.218 4.340 0.003 0.000 0.210 192 L C 2.266 178.898 176.870 -0.396 0.000 1.073 192 L CA 2.321 56.816 54.840 -0.575 0.000 0.748 192 L CB -0.914 40.969 42.059 -0.294 0.000 0.891 192 L HN 0.169 nan 8.230 nan 0.000 0.431 193 A N -1.568 121.091 122.820 -0.269 0.000 1.933 193 A HA -0.170 4.152 4.320 0.003 0.000 0.218 193 A C 2.328 179.807 177.584 -0.176 0.000 1.175 193 A CA 1.839 53.764 52.037 -0.186 0.000 0.628 193 A CB -0.893 18.017 19.000 -0.149 0.000 0.814 193 A HN 0.544 nan 8.150 nan 0.000 0.444 194 S N 0.452 116.034 115.700 -0.196 0.000 2.442 194 S HA -0.070 4.402 4.470 0.003 0.000 0.236 194 S C 1.170 175.675 174.600 -0.158 0.000 1.007 194 S CA 0.981 59.089 58.200 -0.153 0.000 0.965 194 S CB -0.224 62.895 63.200 -0.136 0.000 0.773 194 S HN 0.632 nan 8.310 nan 0.000 0.504 195 N N 1.142 119.695 118.700 -0.245 0.000 2.275 195 N HA 0.240 4.981 4.740 0.003 0.000 0.236 195 N C -0.968 174.457 175.510 -0.142 0.000 1.154 195 N CA 0.108 53.033 53.050 -0.207 0.000 0.866 195 N CB 0.906 39.167 38.487 -0.376 0.000 1.093 195 N HN 0.104 nan 8.380 nan 0.000 0.515 196 S N -0.200 115.426 115.700 -0.123 0.000 2.538 196 S HA 0.297 4.769 4.470 0.003 0.000 0.288 196 S C 0.301 174.871 174.600 -0.050 0.000 1.108 196 S CA -0.739 57.415 58.200 -0.077 0.000 0.971 196 S CB 2.530 65.676 63.200 -0.089 0.000 1.041 196 S HN 0.049 nan 8.310 nan 0.000 0.483 197 D N 1.212 121.599 120.400 -0.021 0.000 2.213 197 D HA 0.168 4.809 4.640 0.003 0.000 0.205 197 D C 0.165 176.458 176.300 -0.012 0.000 0.961 197 D CA 1.077 55.072 54.000 -0.009 0.000 0.853 197 D CB 0.387 41.196 40.800 0.015 0.000 0.967 197 D HN 0.402 nan 8.370 nan 0.000 0.496 198 I N 1.002 121.568 120.570 -0.008 0.000 2.499 198 I HA 0.229 4.401 4.170 0.003 0.000 0.288 198 I C -1.217 174.879 176.117 -0.035 0.000 1.048 198 I CA -0.882 60.406 61.300 -0.020 0.000 1.062 198 I CB 2.856 40.858 38.000 0.005 0.000 1.238 198 I HN -0.246 nan 8.210 nan 0.000 0.426 199 L N 8.134 129.325 121.223 -0.053 0.000 2.343 199 L HA 0.601 4.943 4.340 0.003 0.000 0.278 199 L C -1.017 175.815 176.870 -0.064 0.000 0.996 199 L CA -0.413 54.392 54.840 -0.058 0.000 0.831 199 L CB 1.595 43.612 42.059 -0.070 0.000 1.232 199 L HN 0.307 nan 8.230 nan 0.000 0.413 200 V N 5.803 125.684 119.914 -0.056 0.000 2.394 200 V HA 0.417 4.539 4.120 0.003 0.000 0.282 200 V C -0.172 175.882 176.094 -0.067 0.000 1.031 200 V CA -0.748 61.513 62.300 -0.065 0.000 0.881 200 V CB 1.684 33.472 31.823 -0.058 0.000 0.982 200 V HN 0.464 nan 8.190 nan 0.000 0.451 201 V N 4.621 124.480 119.914 -0.092 0.000 2.368 201 V HA 0.572 4.694 4.120 0.003 0.000 0.266 201 V C 0.776 176.797 176.094 -0.121 0.000 1.045 201 V CA 0.282 62.503 62.300 -0.132 0.000 0.899 201 V CB 0.971 32.691 31.823 -0.172 0.000 1.006 201 V HN 1.022 nan 8.190 nan 0.000 0.470 202 A N 3.839 126.596 122.820 -0.106 0.000 2.568 202 A HA 0.431 4.753 4.320 0.003 0.000 0.287 202 A C 0.437 177.993 177.584 -0.047 0.000 0.967 202 A CA -0.091 51.909 52.037 -0.061 0.000 1.004 202 A CB -0.041 18.939 19.000 -0.034 0.000 1.233 202 A HN 0.864 nan 8.150 nan 0.000 0.513 203 C N -1.659 117.579 119.300 -0.104 0.000 2.349 203 C HA 0.894 5.356 4.460 0.003 0.000 0.361 203 C C -2.579 172.460 174.990 0.081 0.000 1.189 203 C CA -2.129 56.866 59.018 -0.038 0.000 2.155 203 C CB 0.996 28.700 27.740 -0.060 0.000 2.336 203 C HN 0.314 nan 8.230 nan 0.000 0.540 204 P HA 0.394 nan 4.420 nan 0.000 0.274 204 P C -0.899 176.575 177.300 0.290 0.000 1.256 204 P CA -0.409 62.797 63.100 0.175 0.000 0.795 204 P CB 0.333 32.090 31.700 0.096 0.000 1.038 205 L N 1.487 122.781 121.223 0.118 0.000 2.275 205 L HA 0.604 4.946 4.340 0.003 0.000 0.288 205 L C -0.069 176.807 176.870 0.010 0.000 1.046 205 L CA 0.394 55.212 54.840 -0.037 0.000 0.805 205 L CB 0.543 42.428 42.059 -0.289 0.000 1.193 205 L HN 0.604 nan 8.230 nan 0.000 0.426 206 T N 1.284 115.858 114.554 0.034 0.000 2.841 206 T HA 0.579 4.931 4.350 0.003 0.000 0.296 206 T C -2.393 172.318 174.700 0.019 0.000 1.166 206 T CA -1.582 60.535 62.100 0.028 0.000 1.007 206 T CB 1.585 70.482 68.868 0.048 0.000 1.253 206 T HN 0.313 nan 8.240 nan 0.000 0.511 207 P HA 0.054 nan 4.420 nan 0.000 0.222 207 P C 0.859 178.170 177.300 0.018 0.000 1.147 207 P CA 0.859 63.958 63.100 -0.002 0.000 0.790 207 P CB 0.054 31.751 31.700 -0.006 0.000 0.780 208 E N -1.344 118.880 120.200 0.041 0.000 2.358 208 E HA -0.050 4.301 4.350 0.003 0.000 0.195 208 E C 1.424 178.079 176.600 0.092 0.000 1.010 208 E CA 1.271 57.707 56.400 0.059 0.000 0.856 208 E CB -0.787 28.951 29.700 0.063 0.000 0.795 208 E HN 0.351 nan 8.360 nan 0.000 0.504 209 T N -3.408 111.218 114.554 0.119 0.000 3.044 209 T HA 0.150 4.501 4.350 0.003 0.000 0.260 209 T C 0.691 175.531 174.700 0.234 0.000 1.019 209 T CA -0.431 61.784 62.100 0.192 0.000 0.921 209 T CB 0.063 69.093 68.868 0.270 0.000 1.053 209 T HN -0.212 nan 8.240 nan 0.000 0.533 210 T N 3.493 118.120 114.554 0.120 0.000 2.871 210 T HA 0.075 4.427 4.350 0.003 0.000 0.296 210 T C 0.277 175.084 174.700 0.178 0.000 0.998 210 T CA 0.431 62.581 62.100 0.083 0.000 1.162 210 T CB -0.446 68.385 68.868 -0.062 0.000 0.947 210 T HN 0.649 nan 8.240 nan 0.000 0.536 211 H N 0.181 119.287 119.070 0.060 0.000 2.776 211 H HA -0.176 4.382 4.556 0.003 0.000 0.300 211 H C 1.357 176.710 175.328 0.042 0.000 1.161 211 H CA 0.284 56.358 56.048 0.044 0.000 1.147 211 H CB -1.135 28.640 29.762 0.021 0.000 1.366 211 H HN 0.620 nan 8.280 nan 0.000 0.397 212 I N 0.522 121.200 120.570 0.180 0.000 2.423 212 I HA -0.162 4.010 4.170 0.003 0.000 0.254 212 I C 0.743 176.878 176.117 0.031 0.000 1.151 212 I CA 0.951 62.306 61.300 0.092 0.000 1.421 212 I CB 0.126 38.178 38.000 0.087 0.000 1.079 212 I HN 0.156 nan 8.210 nan 0.000 0.431 213 I N 3.124 123.711 120.570 0.030 0.000 2.269 213 I HA 0.117 4.289 4.170 0.003 0.000 0.293 213 I C -0.112 175.982 176.117 -0.038 0.000 1.106 213 I CA -0.052 61.233 61.300 -0.025 0.000 1.248 213 I CB -1.052 36.924 38.000 -0.040 0.000 1.444 213 I HN 0.309 nan 8.210 nan 0.000 0.497 214 N N 5.367 124.046 118.700 -0.035 0.000 2.741 214 N HA 0.346 5.088 4.740 0.003 0.000 0.310 214 N C 0.852 176.334 175.510 -0.047 0.000 1.295 214 N CA -0.822 52.206 53.050 -0.036 0.000 0.893 214 N CB 0.563 39.049 38.487 -0.001 0.000 1.247 214 N HN 0.161 nan 8.380 nan 0.000 0.596 215 R N -0.109 120.367 120.500 -0.040 0.000 2.127 215 R HA -0.084 4.257 4.340 0.003 0.000 0.238 215 R C 1.565 177.840 176.300 -0.041 0.000 1.134 215 R CA 1.733 57.809 56.100 -0.039 0.000 0.975 215 R CB -0.673 29.610 30.300 -0.030 0.000 0.865 215 R HN 0.835 nan 8.270 nan 0.000 0.447 216 E N -0.674 119.502 120.200 -0.040 0.000 2.051 216 E HA -0.137 4.215 4.350 0.003 0.000 0.192 216 E C 1.752 178.315 176.600 -0.061 0.000 0.991 216 E CA 1.643 58.015 56.400 -0.047 0.000 0.799 216 E CB 0.055 29.727 29.700 -0.046 0.000 0.748 216 E HN 0.209 nan 8.360 nan 0.000 0.449 217 V N 1.449 121.322 119.914 -0.068 0.000 2.343 217 V HA -0.281 3.841 4.120 0.003 0.000 0.247 217 V C 2.381 178.430 176.094 -0.075 0.000 1.051 217 V CA 1.647 63.897 62.300 -0.084 0.000 1.036 217 V CB -0.417 31.354 31.823 -0.087 0.000 0.654 217 V HN 0.350 nan 8.190 nan 0.000 0.451 218 I N 0.108 120.641 120.570 -0.063 0.000 2.226 218 I HA -0.245 3.927 4.170 0.003 0.000 0.245 218 I C 2.307 178.392 176.117 -0.053 0.000 1.100 218 I CA 1.623 62.888 61.300 -0.057 0.000 1.374 218 I CB -0.537 37.432 38.000 -0.052 0.000 1.057 218 I HN 0.330 nan 8.210 nan 0.000 0.413 219 D N 1.089 121.459 120.400 -0.050 0.000 2.123 219 D HA -0.157 4.484 4.640 0.003 0.000 0.196 219 D C 2.233 178.501 176.300 -0.052 0.000 0.992 219 D CA 1.601 55.574 54.000 -0.045 0.000 0.833 219 D CB -0.134 40.642 40.800 -0.041 0.000 0.954 219 D HN 0.362 nan 8.370 nan 0.000 0.455 220 A N 0.423 123.204 122.820 -0.064 0.000 1.898 220 A HA -0.108 4.214 4.320 0.003 0.000 0.216 220 A C 2.124 179.663 177.584 -0.075 0.000 1.181 220 A CA 0.743 52.736 52.037 -0.075 0.000 0.620 220 A CB -0.624 18.319 19.000 -0.096 0.000 0.819 220 A HN 0.183 nan 8.150 nan 0.000 0.442 221 L N -1.003 120.175 121.223 -0.074 0.000 2.017 221 L HA 0.159 4.500 4.340 0.003 0.000 0.208 221 L C 1.447 178.285 176.870 -0.053 0.000 1.073 221 L CA 1.944 56.743 54.840 -0.068 0.000 0.745 221 L CB -1.140 40.880 42.059 -0.066 0.000 0.894 221 L HN 0.874 nan 8.230 nan 0.000 0.432 222 G N -2.437 106.335 108.800 -0.047 0.000 2.728 222 G HA2 -0.196 3.765 3.960 0.003 0.000 0.294 222 G HA3 -0.196 3.765 3.960 0.003 0.000 0.294 222 G C -1.954 172.927 174.900 -0.032 0.000 1.342 222 G CA -0.191 44.886 45.100 -0.038 0.000 0.866 222 G HN 0.167 nan 8.290 nan 0.000 0.534 223 P HA 0.020 nan 4.420 nan 0.000 0.226 223 P C 1.070 178.358 177.300 -0.020 0.000 1.153 223 P CA 1.253 64.339 63.100 -0.022 0.000 0.777 223 P CB 0.121 31.809 31.700 -0.020 0.000 0.794 224 K N -0.658 119.730 120.400 -0.021 0.000 2.358 224 K HA 0.234 4.556 4.320 0.003 0.000 0.200 224 K C 1.276 177.864 176.600 -0.019 0.000 1.030 224 K CA 0.066 56.343 56.287 -0.017 0.000 1.097 224 K CB 0.380 32.872 32.500 -0.013 0.000 0.862 224 K HN 0.070 nan 8.250 nan 0.000 0.534 225 G N 0.983 109.767 108.800 -0.027 0.000 2.420 225 G HA2 0.409 4.371 3.960 0.003 0.000 0.284 225 G HA3 0.409 4.371 3.960 0.003 0.000 0.284 225 G C -0.663 174.216 174.900 -0.035 0.000 1.177 225 G CA -0.283 44.797 45.100 -0.033 0.000 0.841 225 G HN -0.073 nan 8.290 nan 0.000 0.527 226 V N 2.708 122.598 119.914 -0.039 0.000 2.444 226 V HA 0.301 4.423 4.120 0.003 0.000 0.294 226 V C -0.336 175.723 176.094 -0.059 0.000 1.022 226 V CA -0.742 61.529 62.300 -0.047 0.000 0.850 226 V CB 1.456 33.248 31.823 -0.052 0.000 0.992 226 V HN 0.682 nan 8.190 nan 0.000 0.426 227 L N 6.762 127.948 121.223 -0.061 0.000 2.276 227 L HA 0.555 4.897 4.340 0.003 0.000 0.286 227 L C -0.580 176.240 176.870 -0.084 0.000 1.061 227 L CA 0.290 55.088 54.840 -0.071 0.000 0.807 227 L CB 0.769 42.787 42.059 -0.068 0.000 1.177 227 L HN 0.409 nan 8.230 nan 0.000 0.429 228 I N 5.104 125.619 120.570 -0.093 0.000 2.382 228 I HA 0.321 4.493 4.170 0.003 0.000 0.285 228 I C -0.410 175.639 176.117 -0.112 0.000 1.007 228 I CA -0.448 60.788 61.300 -0.108 0.000 1.142 228 I CB 1.001 38.932 38.000 -0.114 0.000 1.289 228 I HN 0.587 nan 8.210 nan 0.000 0.453 229 N N 7.104 125.723 118.700 -0.135 0.000 2.511 229 N HA 0.407 5.148 4.740 0.003 0.000 0.249 229 N C 0.152 175.564 175.510 -0.162 0.000 0.971 229 N CA -0.430 52.535 53.050 -0.143 0.000 0.938 229 N CB 0.871 39.260 38.487 -0.164 0.000 1.131 229 N HN 0.549 nan 8.380 nan 0.000 0.505 230 I N 0.506 121.002 120.570 -0.123 0.000 4.009 230 I HA 0.545 4.717 4.170 0.003 0.000 0.331 230 I C 1.137 177.201 176.117 -0.089 0.000 1.462 230 I CA -0.570 60.656 61.300 -0.124 0.000 1.117 230 I CB 0.877 38.821 38.000 -0.093 0.000 1.091 230 I HN 0.345 nan 8.210 nan 0.000 0.410 231 G N 1.348 110.125 108.800 -0.037 0.000 2.542 231 G HA2 0.363 4.325 3.960 0.003 0.000 0.211 231 G HA3 0.363 4.325 3.960 0.003 0.000 0.211 231 G C 0.303 175.250 174.900 0.079 0.000 1.702 231 G CA -0.089 45.063 45.100 0.087 0.000 0.935 231 G HN 0.115 nan 8.290 nan 0.000 0.509 232 R N -0.490 120.130 120.500 0.201 0.000 2.651 232 R HA 0.359 4.701 4.340 0.003 0.000 0.278 232 R C 1.139 177.393 176.300 -0.076 0.000 1.010 232 R CA -0.088 55.972 56.100 -0.067 0.000 0.896 232 R CB 1.306 31.430 30.300 -0.294 0.000 1.211 232 R HN 0.406 nan 8.270 nan 0.000 0.456 233 G N 2.846 111.591 108.800 -0.091 0.000 2.529 233 G HA2 -0.223 3.739 3.960 0.003 0.000 0.219 233 G HA3 -0.223 3.739 3.960 0.003 0.000 0.219 233 G C -1.148 173.746 174.900 -0.010 0.000 1.177 233 G CA 0.853 45.920 45.100 -0.055 0.000 0.773 233 G HN 0.395 nan 8.290 nan 0.000 0.573 234 P HA 0.005 nan 4.420 nan 0.000 0.239 234 P C 1.123 178.500 177.300 0.128 0.000 1.184 234 P CA 0.609 63.754 63.100 0.074 0.000 0.760 234 P CB -0.061 31.648 31.700 0.015 0.000 0.884 235 H N -1.201 117.911 119.070 0.069 0.000 2.518 235 H HA 0.035 4.593 4.556 0.002 0.000 0.289 235 H C 0.584 175.930 175.328 0.030 0.000 1.051 235 H CA 0.740 56.821 56.048 0.055 0.000 1.280 235 H CB -0.154 29.611 29.762 0.006 0.000 1.380 235 H HN 0.032 nan 8.280 nan 0.000 0.566 236 V N 1.101 121.065 119.914 0.083 0.000 2.628 236 V HA 0.035 4.157 4.120 0.003 0.000 0.306 236 V C 0.313 176.213 176.094 -0.323 0.000 1.045 236 V CA -1.085 61.172 62.300 -0.072 0.000 0.905 236 V CB 2.444 34.226 31.823 -0.068 0.000 0.997 236 V HN 0.006 nan 8.190 nan 0.000 0.436 237 D N 2.557 122.637 120.400 -0.533 0.000 2.597 237 D HA 0.019 4.660 4.640 0.003 0.000 0.228 237 D C 1.273 177.400 176.300 -0.289 0.000 1.120 237 D CA 0.423 53.999 54.000 -0.707 0.000 1.083 237 D CB 0.203 40.730 40.800 -0.455 0.000 1.116 237 D HN 0.724 nan 8.370 nan 0.000 0.487 238 E N 1.730 121.811 120.200 -0.197 0.000 2.086 238 E HA -0.219 4.133 4.350 0.003 0.000 0.205 238 E C -0.840 175.727 176.600 -0.055 0.000 1.027 238 E CA 1.510 57.869 56.400 -0.069 0.000 0.830 238 E CB -0.108 29.593 29.700 0.002 0.000 0.751 238 E HN 0.382 nan 8.360 nan 0.000 0.456 239 P HA -0.165 nan 4.420 nan 0.000 0.216 239 P C 0.682 177.954 177.300 -0.046 0.000 1.150 239 P CA 1.326 64.402 63.100 -0.041 0.000 0.837 239 P CB 0.016 31.699 31.700 -0.029 0.000 0.786 240 E N -0.998 119.163 120.200 -0.065 0.000 2.216 240 E HA -0.082 4.270 4.350 0.003 0.000 0.192 240 E C 1.894 178.462 176.600 -0.052 0.000 0.988 240 E CA 0.541 56.908 56.400 -0.056 0.000 0.834 240 E CB -0.669 28.993 29.700 -0.063 0.000 0.772 240 E HN 0.212 nan 8.360 nan 0.000 0.479 241 L N 0.734 121.922 121.223 -0.058 0.000 2.056 241 L HA -0.118 4.224 4.340 0.003 0.000 0.207 241 L C 2.270 179.125 176.870 -0.025 0.000 1.078 241 L CA 1.143 55.958 54.840 -0.042 0.000 0.749 241 L CB -0.367 41.669 42.059 -0.038 0.000 0.901 241 L HN -0.139 nan 8.230 nan 0.000 0.433 242 V N -0.238 119.663 119.914 -0.022 0.000 2.332 242 V HA -0.285 3.836 4.120 0.003 0.000 0.248 242 V C 2.796 178.874 176.094 -0.025 0.000 1.055 242 V CA 1.866 64.153 62.300 -0.021 0.000 1.038 242 V CB -0.989 30.814 31.823 -0.033 0.000 0.651 242 V HN 0.763 nan 8.190 nan 0.000 0.450 243 S N 0.915 116.598 115.700 -0.029 0.000 2.383 243 S HA -0.089 4.383 4.470 0.003 0.000 0.227 243 S C 2.060 176.646 174.600 -0.023 0.000 1.026 243 S CA 1.236 59.421 58.200 -0.026 0.000 0.981 243 S CB -0.434 62.750 63.200 -0.026 0.000 0.818 243 S HN 0.555 nan 8.310 nan 0.000 0.472 244 A N 1.538 124.343 122.820 -0.025 0.000 2.015 244 A HA 0.253 4.574 4.320 0.003 0.000 0.219 244 A C 2.250 179.822 177.584 -0.019 0.000 1.163 244 A CA 1.092 53.115 52.037 -0.024 0.000 0.646 244 A CB -0.671 18.312 19.000 -0.029 0.000 0.806 244 A HN 0.557 nan 8.150 nan 0.000 0.448 245 L N -0.899 120.314 121.223 -0.016 0.000 2.131 245 L HA -0.081 4.261 4.340 0.003 0.000 0.206 245 L C 2.421 179.286 176.870 -0.008 0.000 1.087 245 L CA 0.620 55.455 54.840 -0.009 0.000 0.767 245 L CB -0.406 41.653 42.059 -0.001 0.000 0.917 245 L HN 0.203 nan 8.230 nan 0.000 0.441 246 V N -0.071 119.836 119.914 -0.012 0.000 2.407 246 V HA -0.247 3.874 4.120 0.003 0.000 0.248 246 V C 2.036 178.123 176.094 -0.011 0.000 1.055 246 V CA 1.755 64.048 62.300 -0.012 0.000 1.049 246 V CB -0.458 31.354 31.823 -0.018 0.000 0.662 246 V HN 0.475 nan 8.190 nan 0.000 0.455 247 E N -0.353 119.839 120.200 -0.013 0.000 2.478 247 E HA 0.226 4.578 4.350 0.003 0.000 0.194 247 E C 1.612 178.205 176.600 -0.013 0.000 1.045 247 E CA 0.547 56.939 56.400 -0.013 0.000 0.868 247 E CB 0.287 29.978 29.700 -0.015 0.000 0.885 247 E HN 0.632 nan 8.360 nan 0.000 0.505 248 G N 2.069 110.861 108.800 -0.012 0.000 2.143 248 G HA2 -0.345 3.616 3.960 0.003 0.000 0.248 248 G HA3 -0.345 3.616 3.960 0.003 0.000 0.248 248 G C 0.824 175.715 174.900 -0.016 0.000 0.991 248 G CA 0.380 45.472 45.100 -0.013 0.000 0.689 248 G HN 0.238 nan 8.290 nan 0.000 0.522 249 R N -1.322 119.167 120.500 -0.018 0.000 2.276 249 R HA 0.320 4.662 4.340 0.003 0.000 0.196 249 R C 0.716 177.002 176.300 -0.025 0.000 0.961 249 R CA 0.474 56.561 56.100 -0.021 0.000 1.024 249 R CB 0.246 30.533 30.300 -0.023 0.000 0.940 249 R HN 0.407 nan 8.270 nan 0.000 0.480 250 L N -0.877 120.332 121.223 -0.024 0.000 2.362 250 L HA 0.428 4.770 4.340 0.003 0.000 0.275 250 L C 1.003 177.860 176.870 -0.022 0.000 0.998 250 L CA -0.236 54.588 54.840 -0.027 0.000 0.820 250 L CB 1.764 43.805 42.059 -0.030 0.000 1.270 250 L HN 0.019 nan 8.230 nan 0.000 0.415 251 G N 2.910 111.696 108.800 -0.024 0.000 2.469 251 G HA2 0.294 4.256 3.960 0.003 0.000 0.219 251 G HA3 0.294 4.256 3.960 0.003 0.000 0.219 251 G C 0.530 175.420 174.900 -0.017 0.000 1.150 251 G CA 0.873 45.961 45.100 -0.019 0.000 0.763 251 G HN 1.177 nan 8.290 nan 0.000 0.561 252 G N -2.526 106.261 108.800 -0.021 0.000 2.340 252 G HA2 0.674 4.636 3.960 0.003 0.000 0.299 252 G HA3 0.674 4.636 3.960 0.003 0.000 0.299 252 G C -1.814 173.071 174.900 -0.025 0.000 1.291 252 G CA 0.053 45.143 45.100 -0.017 0.000 0.841 252 G HN 1.321 nan 8.290 nan 0.000 0.500 253 A N -1.563 121.245 122.820 -0.020 0.000 2.582 253 A HA 0.854 5.176 4.320 0.003 0.000 0.297 253 A C -0.385 177.183 177.584 -0.027 0.000 1.059 253 A CA 0.261 52.279 52.037 -0.031 0.000 0.705 253 A CB 1.451 20.439 19.000 -0.021 0.000 1.279 253 A HN 2.259 nan 8.150 nan 0.000 0.404 254 G N 0.899 109.665 108.800 -0.056 0.000 2.574 254 G HA2 0.605 4.567 3.960 0.003 0.000 0.306 254 G HA3 0.605 4.567 3.960 0.003 0.000 0.306 254 G C -1.004 173.840 174.900 -0.093 0.000 1.334 254 G CA -0.388 44.676 45.100 -0.059 0.000 0.954 254 G HN 0.698 nan 8.290 nan 0.000 0.500 255 L N 2.091 123.264 121.223 -0.083 0.000 2.356 255 L HA 0.405 4.747 4.340 0.003 0.000 0.277 255 L C 0.101 176.829 176.870 -0.237 0.000 0.996 255 L CA -0.748 53.943 54.840 -0.247 0.000 0.822 255 L CB 2.501 44.350 42.059 -0.350 0.000 1.256 255 L HN 0.538 nan 8.230 nan 0.000 0.413 256 D N 1.368 121.585 120.400 -0.306 0.000 2.389 256 D HA 0.135 4.777 4.640 0.003 0.000 0.206 256 D C -0.211 175.892 176.300 -0.330 0.000 1.055 256 D CA 0.429 54.304 54.000 -0.209 0.000 0.856 256 D CB 0.921 41.617 40.800 -0.172 0.000 0.957 256 D HN 0.232 nan 8.370 nan 0.000 0.509 257 V N -2.070 117.474 119.914 -0.618 0.000 2.971 257 V HA 0.678 4.799 4.120 0.003 0.000 0.309 257 V C -1.060 174.578 176.094 -0.759 0.000 1.130 257 V CA -1.051 60.942 62.300 -0.512 0.000 0.964 257 V CB 1.539 33.104 31.823 -0.430 0.000 1.029 257 V HN -0.141 nan 8.190 nan 0.000 0.427 258 F N 0.457 120.398 119.950 -0.015 0.000 2.588 258 F HA 0.588 5.118 4.527 0.006 0.000 0.314 258 F C 1.359 177.166 175.800 0.011 0.000 1.069 258 F CA -0.644 57.358 58.000 0.002 0.000 0.931 258 F CB 2.347 41.357 39.000 0.017 0.000 1.260 258 F HN 0.752 nan 8.300 nan 0.000 0.465 259 E N 0.534 120.841 120.200 0.179 0.000 2.160 259 E HA -0.104 4.248 4.350 0.003 0.000 0.195 259 E C 0.471 177.139 176.600 0.113 0.000 0.991 259 E CA 1.381 57.849 56.400 0.112 0.000 0.810 259 E CB 0.215 29.974 29.700 0.098 0.000 0.742 259 E HN 0.405 nan 8.360 nan 0.000 0.466 260 R N 1.212 121.791 120.500 0.132 0.000 2.738 260 R HA 0.139 4.480 4.340 0.003 0.000 0.280 260 R C -1.068 175.296 176.300 0.107 0.000 1.456 260 R CA -0.197 55.961 56.100 0.097 0.000 1.612 260 R CB 0.823 31.162 30.300 0.064 0.000 1.286 260 R HN 0.179 nan 8.270 nan 0.000 0.660 261 E N 1.764 122.054 120.200 0.149 0.000 2.404 261 E HA 0.068 4.419 4.350 0.003 0.000 0.261 261 E C -1.487 175.172 176.600 0.099 0.000 1.074 261 E CA -1.430 55.063 56.400 0.156 0.000 0.917 261 E CB 0.605 30.445 29.700 0.232 0.000 0.965 261 E HN 0.096 nan 8.360 nan 0.000 0.433 262 P HA 0.026 nan 4.420 nan 0.000 0.255 262 P C -0.418 176.897 177.300 0.024 0.000 1.427 262 P CA 0.125 63.269 63.100 0.072 0.000 0.863 262 P CB 0.061 31.792 31.700 0.053 0.000 1.444 263 E N 0.961 121.175 120.200 0.024 0.000 2.290 263 E HA 0.260 4.611 4.350 0.003 0.000 0.277 263 E C -0.910 175.629 176.600 -0.102 0.000 1.035 263 E CA -0.391 55.998 56.400 -0.018 0.000 0.873 263 E CB 0.625 30.322 29.700 -0.005 0.000 1.029 263 E HN -0.158 nan 8.360 nan 0.000 0.419 264 V N 7.232 127.035 119.914 -0.185 0.000 2.444 264 V HA 0.351 4.473 4.120 0.003 0.000 0.294 264 V C -2.194 173.672 176.094 -0.380 0.000 1.022 264 V CA -2.212 59.845 62.300 -0.405 0.000 0.850 264 V CB 1.580 33.071 31.823 -0.553 0.000 0.992 264 V HN 0.805 nan 8.190 nan 0.000 0.426 265 P HA 0.035 nan 4.420 nan 0.000 0.256 265 P C 0.870 177.753 177.300 -0.696 0.000 1.173 265 P CA 0.329 63.219 63.100 -0.351 0.000 0.768 265 P CB 0.366 31.949 31.700 -0.196 0.000 0.758 266 E N 3.496 123.223 120.200 -0.788 0.000 2.265 266 E HA -0.203 4.148 4.350 0.003 0.000 0.196 266 E C 1.249 177.422 176.600 -0.712 0.000 0.996 266 E CA 0.880 56.535 56.400 -1.241 0.000 0.832 266 E CB -0.159 29.243 29.700 -0.497 0.000 0.756 266 E HN 0.544 nan 8.360 nan 0.000 0.491 267 K N 0.805 120.973 120.400 -0.386 0.000 2.281 267 K HA -0.080 4.242 4.320 0.003 0.000 0.203 267 K C 2.095 178.601 176.600 -0.156 0.000 1.046 267 K CA 0.622 56.791 56.287 -0.196 0.000 0.938 267 K CB -0.091 32.332 32.500 -0.128 0.000 0.737 267 K HN 0.208 nan 8.250 nan 0.000 0.458 268 L N -0.117 120.964 121.223 -0.237 0.000 2.275 268 L HA -0.120 4.222 4.340 0.003 0.000 0.215 268 L C 1.801 178.734 176.870 0.105 0.000 1.119 268 L CA 0.497 55.297 54.840 -0.065 0.000 0.790 268 L CB -0.348 41.684 42.059 -0.045 0.000 0.919 268 L HN 0.060 nan 8.230 nan 0.000 0.443 269 F N 0.276 120.212 119.950 -0.023 0.000 2.365 269 F HA -0.019 4.510 4.527 0.003 0.000 0.300 269 F C 2.284 178.081 175.800 -0.005 0.000 1.090 269 F CA 0.790 58.778 58.000 -0.020 0.000 1.408 269 F CB -1.216 37.766 39.000 -0.029 0.000 1.060 269 F HN 0.006 nan 8.300 nan 0.000 0.534 270 G N -0.523 108.380 108.800 0.171 0.000 3.088 270 G HA2 0.202 4.164 3.960 0.003 0.000 0.217 270 G HA3 0.202 4.164 3.960 0.003 0.000 0.217 270 G C 0.600 175.547 174.900 0.078 0.000 1.159 270 G CA -0.185 44.978 45.100 0.104 0.000 0.760 270 G HN 0.077 nan 8.290 nan 0.000 0.550 271 L N 1.034 122.306 121.223 0.081 0.000 2.349 271 L HA 0.291 4.633 4.340 0.003 0.000 0.275 271 L C 1.363 178.272 176.870 0.065 0.000 1.115 271 L CA -0.384 54.491 54.840 0.059 0.000 0.820 271 L CB 1.585 43.673 42.059 0.049 0.000 1.135 271 L HN 0.368 nan 8.230 nan 0.000 0.445 272 E N 1.027 121.261 120.200 0.056 0.000 2.474 272 E HA -0.081 4.271 4.350 0.003 0.000 0.195 272 E C 0.603 177.235 176.600 0.053 0.000 1.039 272 E CA 0.062 56.501 56.400 0.064 0.000 0.881 272 E CB 0.087 29.833 29.700 0.075 0.000 0.970 272 E HN 0.666 nan 8.360 nan 0.000 0.486 273 N N 1.448 120.171 118.700 0.038 0.000 2.320 273 N HA 0.043 4.785 4.740 0.003 0.000 0.237 273 N C -0.190 175.333 175.510 0.023 0.000 1.129 273 N CA 0.169 53.234 53.050 0.025 0.000 0.854 273 N CB 0.733 39.227 38.487 0.012 0.000 1.083 273 N HN 0.186 nan 8.380 nan 0.000 0.504 274 V N -3.718 116.219 119.914 0.038 0.000 3.114 274 V HA 0.770 4.892 4.120 0.003 0.000 0.308 274 V C -0.996 175.130 176.094 0.052 0.000 1.168 274 V CA -0.930 61.398 62.300 0.046 0.000 1.015 274 V CB 2.083 33.951 31.823 0.074 0.000 1.050 274 V HN -0.191 nan 8.190 nan 0.000 0.433 275 V N 4.072 124.016 119.914 0.050 0.000 2.531 275 V HA 0.606 4.728 4.120 0.003 0.000 0.301 275 V C -0.566 175.591 176.094 0.104 0.000 1.034 275 V CA -0.404 61.928 62.300 0.052 0.000 0.865 275 V CB 1.534 33.361 31.823 0.007 0.000 0.995 275 V HN 0.852 nan 8.190 nan 0.000 0.424 276 L N 6.073 127.381 121.223 0.141 0.000 2.349 276 L HA 0.695 5.037 4.340 0.003 0.000 0.278 276 L C -0.887 176.100 176.870 0.195 0.000 0.996 276 L CA -0.392 54.608 54.840 0.266 0.000 0.825 276 L CB 1.649 43.877 42.059 0.283 0.000 1.243 276 L HN 0.378 nan 8.230 nan 0.000 0.412 277 L N 4.101 125.466 121.223 0.236 0.000 2.362 277 L HA 0.553 4.894 4.340 0.003 0.000 0.271 277 L C -2.201 174.811 176.870 0.237 0.000 1.002 277 L CA -1.710 53.227 54.840 0.160 0.000 0.818 277 L CB 2.520 44.629 42.059 0.083 0.000 1.298 277 L HN 0.368 nan 8.230 nan 0.000 0.420 278 P HA 0.033 nan 4.420 nan 0.000 0.225 278 P C -0.078 177.367 177.300 0.242 0.000 1.813 278 P CA 0.040 63.262 63.100 0.204 0.000 1.013 278 P CB -0.461 31.308 31.700 0.116 0.000 1.961 279 H N 0.876 120.015 119.070 0.116 0.000 2.702 279 H HA -0.139 4.418 4.556 0.002 0.000 0.328 279 H C 0.261 175.610 175.328 0.035 0.000 1.111 279 H CA -0.060 56.024 56.048 0.060 0.000 1.109 279 H CB -0.735 29.066 29.762 0.064 0.000 1.606 279 H HN 0.230 nan 8.280 nan 0.000 0.399 280 V N 0.118 120.143 119.914 0.185 0.000 3.276 280 V HA 0.375 4.497 4.120 0.003 0.000 0.319 280 V C 2.033 178.180 176.094 0.088 0.000 1.427 280 V CA 0.580 62.951 62.300 0.119 0.000 1.102 280 V CB 0.657 32.524 31.823 0.073 0.000 1.020 280 V HN 0.574 nan 8.190 nan 0.000 0.456 281 G N 2.298 111.159 108.800 0.103 0.000 2.597 281 G HA2 -0.356 3.606 3.960 0.003 0.000 0.222 281 G HA3 -0.356 3.606 3.960 0.003 0.000 0.222 281 G C 1.522 176.440 174.900 0.030 0.000 1.135 281 G CA 1.856 46.985 45.100 0.049 0.000 0.759 281 G HN 1.018 nan 8.290 nan 0.000 0.595 282 S N -0.519 115.200 115.700 0.032 0.000 2.539 282 S HA 0.382 4.854 4.470 0.003 0.000 0.221 282 S C 1.654 176.250 174.600 -0.006 0.000 0.987 282 S CA 0.635 58.828 58.200 -0.010 0.000 0.929 282 S CB 0.594 63.757 63.200 -0.061 0.000 0.832 282 S HN 0.492 nan 8.310 nan 0.000 0.492 283 G N 2.839 111.651 108.800 0.019 0.000 3.325 283 G HA2 0.356 4.318 3.960 0.003 0.000 0.242 283 G HA3 0.356 4.318 3.960 0.003 0.000 0.242 283 G C 0.290 175.206 174.900 0.026 0.000 1.120 283 G CA 0.270 45.387 45.100 0.029 0.000 1.778 283 G HN 0.634 nan 8.290 nan 0.000 0.610 284 T N -3.812 110.754 114.554 0.020 0.000 2.912 284 T HA 0.387 4.739 4.350 0.003 0.000 0.288 284 T C 1.308 176.020 174.700 0.019 0.000 1.030 284 T CA -0.620 61.489 62.100 0.016 0.000 1.020 284 T CB 2.034 70.908 68.868 0.009 0.000 1.056 284 T HN -0.129 nan 8.240 nan 0.000 0.480 285 V N 1.771 121.691 119.914 0.010 0.000 2.282 285 V HA -0.180 3.942 4.120 0.003 0.000 0.249 285 V C 2.637 178.722 176.094 -0.014 0.000 1.057 285 V CA 2.264 64.563 62.300 -0.003 0.000 1.032 285 V CB -1.063 30.749 31.823 -0.017 0.000 0.645 285 V HN 0.924 nan 8.190 nan 0.000 0.447 286 E N -0.066 120.127 120.200 -0.011 0.000 2.051 286 E HA -0.167 4.185 4.350 0.003 0.000 0.192 286 E C 2.306 178.906 176.600 -0.001 0.000 0.991 286 E CA 1.949 58.341 56.400 -0.013 0.000 0.799 286 E CB -0.623 29.073 29.700 -0.007 0.000 0.748 286 E HN 0.529 nan 8.360 nan 0.000 0.449 287 T N 0.335 114.893 114.554 0.007 0.000 2.896 287 T HA 0.012 4.363 4.350 0.003 0.000 0.263 287 T C 1.653 176.369 174.700 0.027 0.000 1.050 287 T CA 0.483 62.587 62.100 0.007 0.000 1.140 287 T CB 0.062 68.926 68.868 -0.008 0.000 0.877 287 T HN -0.026 nan 8.240 nan 0.000 0.457 288 R N 1.408 121.941 120.500 0.055 0.000 2.148 288 R HA 0.047 4.389 4.340 0.003 0.000 0.227 288 R C 2.308 178.749 176.300 0.234 0.000 1.103 288 R CA 0.878 57.071 56.100 0.156 0.000 0.983 288 R CB -0.357 30.072 30.300 0.215 0.000 0.874 288 R HN 0.411 nan 8.270 nan 0.000 0.451 289 K N 0.678 121.141 120.400 0.105 0.000 2.009 289 K HA -0.106 4.215 4.320 0.003 0.000 0.210 289 K C 1.943 178.650 176.600 0.177 0.000 1.049 289 K CA 1.516 57.838 56.287 0.058 0.000 0.929 289 K CB -0.022 32.397 32.500 -0.136 0.000 0.714 289 K HN -0.087 nan 8.250 nan 0.000 0.440 290 V N 1.442 121.421 119.914 0.108 0.000 2.407 290 V HA -0.267 3.855 4.120 0.003 0.000 0.248 290 V C 2.367 178.545 176.094 0.139 0.000 1.055 290 V CA 1.906 64.270 62.300 0.107 0.000 1.049 290 V CB -0.385 31.472 31.823 0.056 0.000 0.662 290 V HN 0.413 nan 8.190 nan 0.000 0.455 291 M N -0.264 119.417 119.600 0.135 0.000 2.159 291 M HA -0.140 4.342 4.480 0.003 0.000 0.263 291 M C 2.317 178.815 176.300 0.329 0.000 1.063 291 M CA 2.064 57.437 55.300 0.122 0.000 1.110 291 M CB -0.493 32.035 32.600 -0.120 0.000 1.374 291 M HN 0.399 nan 8.290 nan 0.000 0.411 292 A N 0.058 123.163 122.820 0.475 0.000 1.929 292 A HA -0.148 4.174 4.320 0.003 0.000 0.216 292 A C 1.669 179.414 177.584 0.267 0.000 1.176 292 A CA 1.698 53.992 52.037 0.429 0.000 0.628 292 A CB -0.539 18.726 19.000 0.442 0.000 0.816 292 A HN 0.353 nan 8.150 nan 0.000 0.444 293 D N -0.491 120.077 120.400 0.281 0.000 2.178 293 D HA -0.089 4.553 4.640 0.003 0.000 0.202 293 D C 1.762 178.157 176.300 0.158 0.000 0.974 293 D CA 0.764 54.887 54.000 0.205 0.000 0.841 293 D CB -0.247 40.676 40.800 0.206 0.000 0.953 293 D HN 0.330 nan 8.370 nan 0.000 0.478 294 L N 0.476 121.794 121.223 0.157 0.000 2.056 294 L HA -0.103 4.239 4.340 0.003 0.000 0.207 294 L C 2.165 179.116 176.870 0.134 0.000 1.078 294 L CA 1.251 56.167 54.840 0.125 0.000 0.749 294 L CB -0.501 41.620 42.059 0.103 0.000 0.901 294 L HN -0.135 nan 8.230 nan 0.000 0.433 295 V N -1.318 118.699 119.914 0.172 0.000 2.295 295 V HA -0.273 3.849 4.120 0.003 0.000 0.246 295 V C 2.530 178.715 176.094 0.151 0.000 1.049 295 V CA 1.600 63.998 62.300 0.164 0.000 1.024 295 V CB -0.425 31.525 31.823 0.211 0.000 0.648 295 V HN 0.308 nan 8.190 nan 0.000 0.447 296 V N 0.869 120.879 119.914 0.160 0.000 2.252 296 V HA -0.268 3.854 4.120 0.003 0.000 0.249 296 V C 2.660 178.871 176.094 0.196 0.000 1.056 296 V CA 2.433 64.847 62.300 0.190 0.000 1.022 296 V CB -1.519 30.386 31.823 0.135 0.000 0.641 296 V HN 0.626 nan 8.190 nan 0.000 0.445 297 G N -0.040 108.850 108.800 0.149 0.000 2.476 297 G HA2 -0.320 3.641 3.960 0.003 0.000 0.218 297 G HA3 -0.320 3.641 3.960 0.003 0.000 0.218 297 G C 1.474 176.452 174.900 0.130 0.000 1.164 297 G CA 1.138 46.315 45.100 0.128 0.000 0.768 297 G HN 0.525 nan 8.290 nan 0.000 0.560 298 N N 0.322 119.093 118.700 0.118 0.000 2.142 298 N HA -0.009 4.733 4.740 0.003 0.000 0.186 298 N C 2.395 177.980 175.510 0.125 0.000 1.023 298 N CA 0.803 53.911 53.050 0.096 0.000 0.852 298 N CB -0.248 38.278 38.487 0.065 0.000 0.998 298 N HN 0.284 nan 8.380 nan 0.000 0.424 299 L N 1.484 122.807 121.223 0.166 0.000 2.046 299 L HA -0.132 4.210 4.340 0.003 0.000 0.208 299 L C 2.047 179.160 176.870 0.404 0.000 1.077 299 L CA 1.207 56.195 54.840 0.246 0.000 0.747 299 L CB -0.342 41.844 42.059 0.213 0.000 0.896 299 L HN 0.172 nan 8.230 nan 0.000 0.432 300 E N -0.182 120.237 120.200 0.366 0.000 2.274 300 E HA -0.118 4.234 4.350 0.003 0.000 0.194 300 E C 2.179 178.915 176.600 0.226 0.000 0.996 300 E CA 0.781 57.389 56.400 0.347 0.000 0.840 300 E CB 0.062 29.904 29.700 0.237 0.000 0.772 300 E HN 0.489 nan 8.360 nan 0.000 0.491 301 A N 0.789 123.709 122.820 0.166 0.000 1.874 301 A HA -0.179 4.143 4.320 0.003 0.000 0.214 301 A C 1.905 179.529 177.584 0.066 0.000 1.189 301 A CA 1.565 53.662 52.037 0.101 0.000 0.615 301 A CB -0.618 18.430 19.000 0.079 0.000 0.830 301 A HN 0.266 nan 8.150 nan 0.000 0.443 302 H N -0.948 118.094 119.070 -0.047 0.000 2.289 302 H HA -0.156 4.401 4.556 0.003 0.000 0.296 302 H C 1.288 176.478 175.328 -0.230 0.000 1.091 302 H CA 2.271 58.193 56.048 -0.211 0.000 1.274 302 H CB -0.470 29.030 29.762 -0.437 0.000 1.364 302 H HN 0.403 nan 8.280 nan 0.000 0.490 303 F N 0.095 120.024 119.950 -0.035 0.000 2.771 303 F HA 0.036 4.565 4.527 0.003 0.000 0.299 303 F C 1.791 177.557 175.800 -0.056 0.000 1.177 303 F CA 0.946 58.898 58.000 -0.080 0.000 1.450 303 F CB -0.019 39.060 39.000 0.132 0.000 1.114 303 F HN 0.305 nan 8.300 nan 0.000 0.587 304 S N -1.693 114.045 115.700 0.063 0.000 2.754 304 S HA 0.448 4.920 4.470 0.003 0.000 0.247 304 S C 1.318 175.914 174.600 -0.007 0.000 1.031 304 S CA 0.065 58.294 58.200 0.049 0.000 1.014 304 S CB 0.074 63.321 63.200 0.079 0.000 0.918 304 S HN 0.433 nan 8.310 nan 0.000 0.519 305 G N 1.318 110.074 108.800 -0.074 0.000 2.168 305 G HA2 -0.299 3.663 3.960 0.003 0.000 0.257 305 G HA3 -0.299 3.663 3.960 0.003 0.000 0.257 305 G C -0.047 174.834 174.900 -0.032 0.000 0.997 305 G CA 0.675 45.733 45.100 -0.070 0.000 0.708 305 G HN 0.647 nan 8.290 nan 0.000 0.520 306 K N 0.310 120.702 120.400 -0.013 0.000 2.109 306 K HA 0.559 4.881 4.320 0.003 0.000 0.243 306 K C -2.291 174.316 176.600 0.012 0.000 1.006 306 K CA -1.985 54.306 56.287 0.007 0.000 0.917 306 K CB 0.609 33.123 32.500 0.023 0.000 1.081 306 K HN -0.011 nan 8.250 nan 0.000 0.468 307 P HA 0.017 nan 4.420 nan 0.000 0.268 307 P C -0.683 176.634 177.300 0.028 0.000 1.204 307 P CA 0.020 63.132 63.100 0.019 0.000 0.768 307 P CB 0.356 32.066 31.700 0.016 0.000 0.842 308 L N 2.365 123.606 121.223 0.029 0.000 2.476 308 L HA 0.109 4.451 4.340 0.003 0.000 0.264 308 L C 1.954 178.842 176.870 0.030 0.000 1.224 308 L CA -0.383 54.477 54.840 0.034 0.000 0.821 308 L CB -0.095 41.978 42.059 0.024 0.000 1.101 308 L HN 0.359 nan 8.230 nan 0.000 0.488 309 L N 0.358 121.603 121.223 0.037 0.000 2.084 309 L HA -0.001 4.340 4.340 0.003 0.000 0.202 309 L C 1.089 177.975 176.870 0.027 0.000 1.074 309 L CA 1.300 56.161 54.840 0.035 0.000 0.757 309 L CB -0.491 41.596 42.059 0.047 0.000 0.918 309 L HN 0.822 nan 8.230 nan 0.000 0.444 310 T N -2.201 112.368 114.554 0.025 0.000 3.585 310 T HA 0.373 4.725 4.350 0.003 0.000 0.252 310 T C -2.649 172.057 174.700 0.011 0.000 1.382 310 T CA -1.551 60.560 62.100 0.019 0.000 1.584 310 T CB 0.483 69.364 68.868 0.022 0.000 0.892 310 T HN -0.067 nan 8.240 nan 0.000 0.671 311 P HA 0.391 nan 4.420 nan 0.000 0.278 311 P C 0.346 177.644 177.300 -0.003 0.000 1.238 311 P CA -0.449 62.650 63.100 -0.003 0.000 0.794 311 P CB 2.288 33.986 31.700 -0.003 0.000 0.955 312 V N 1.735 121.644 119.914 -0.009 0.000 3.137 312 V HA 0.077 4.199 4.120 0.003 0.000 0.236 312 V C 0.938 177.026 176.094 -0.010 0.000 1.260 312 V CA 0.625 62.921 62.300 -0.006 0.000 1.244 312 V CB 0.740 32.560 31.823 -0.004 0.000 1.016 312 V HN 0.276 nan 8.190 nan 0.000 0.477 313 V N 0.000 119.903 119.914 -0.019 0.000 2.409 313 V HA 0.000 4.122 4.120 0.003 0.000 0.244 313 V CA 0.000 62.287 62.300 -0.022 0.000 1.235 313 V CB 0.000 31.807 31.823 -0.027 0.000 1.184 313 V HN 0.000 nan 8.190 nan 0.000 0.556