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 3fbg_1_B DATA FIRST_RESID 1 DATA SEQUENCE LKAIGFEQPF KLSDGNLFKT FNLDIPEPKV HEILVKIQSI SVNPVDTKQR DATA SEQUENCE LMDVSXXPRV LGFDAIGVVE SVGNEVTMFN QGDIVYYSGS PDQNGSNAEY DATA SEQUENCE QLINERLVAK APKNISAEQA VSLPLTGITA YETLFDVFGI SRNRNENEGK DATA SEQUENCE TLLIINGAGG VGSIATQIAK AYGLRVITTA SRNETIEWTK KMGADIVLNH DATA SEQUENCE KESLLNQFKT QGIELVDYVF CTFNTDMYYD DMIQLVKPRG HIATIVAFEN DATA SEQUENCE DQDLNALKPK SLSFSHEFMF ARPLNQTDDM IKHHEYLEDI TNKVEQNIYQ DATA SEQUENCE PTTTKVIEGL TTENIYQAHQ ILESNXMIGK LVINL 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 L HA 0.000 nan 4.340 nan 0.000 0.249 1 L C 0.000 176.940 176.870 0.117 0.000 1.165 1 L CA 0.000 54.919 54.840 0.132 0.000 0.813 1 L CB 0.000 42.181 42.059 0.204 0.000 0.961 2 K N 1.336 121.809 120.400 0.122 0.000 2.098 2 K HA 0.968 5.289 4.320 0.002 0.000 0.258 2 K C -0.924 175.740 176.600 0.107 0.000 0.973 2 K CA -0.010 56.340 56.287 0.104 0.000 0.898 2 K CB 1.620 34.169 32.500 0.080 0.000 1.057 2 K HN 1.203 nan 8.250 nan 0.000 0.447 3 A N 3.326 126.224 122.820 0.131 0.000 2.594 3 A HA 0.536 4.857 4.320 0.002 0.000 0.295 3 A C -1.482 176.207 177.584 0.175 0.000 1.071 3 A CA -0.886 51.221 52.037 0.115 0.000 0.685 3 A CB 1.033 20.078 19.000 0.076 0.000 1.285 3 A HN 0.532 nan 8.150 nan 0.000 0.405 4 I N 1.414 122.058 120.570 0.124 0.000 2.377 4 I HA 0.716 4.887 4.170 0.002 0.000 0.293 4 I C 0.689 176.915 176.117 0.182 0.000 0.987 4 I CA -0.039 61.373 61.300 0.187 0.000 1.185 4 I CB 0.641 38.691 38.000 0.083 0.000 1.341 4 I HN 0.923 nan 8.210 nan 0.000 0.455 5 G N 5.413 114.393 108.800 0.300 0.000 2.782 5 G HA2 0.808 4.769 3.960 0.002 0.000 0.304 5 G HA3 0.808 4.769 3.960 0.002 0.000 0.304 5 G C -1.707 173.397 174.900 0.340 0.000 1.315 5 G CA -0.508 44.641 45.100 0.082 0.000 0.791 5 G HN 0.480 nan 8.290 nan 0.000 0.519 6 F N -2.503 117.498 119.950 0.085 0.000 2.668 6 F HA 0.772 5.300 4.527 0.002 0.000 0.309 6 F C 0.278 176.099 175.800 0.035 0.000 1.117 6 F CA -1.125 56.935 58.000 0.100 0.000 0.951 6 F CB 1.707 40.766 39.000 0.099 0.000 1.323 6 F HN 0.505 nan 8.300 nan 0.000 0.451 7 E N -0.406 119.973 120.200 0.298 0.000 2.340 7 E HA 0.189 4.540 4.350 0.002 0.000 0.198 7 E C -0.487 176.266 176.600 0.256 0.000 0.961 7 E CA 0.364 56.872 56.400 0.180 0.000 0.905 7 E CB 0.486 30.280 29.700 0.157 0.000 0.884 7 E HN 0.592 nan 8.360 nan 0.000 0.491 8 Q N 0.414 120.428 119.800 0.357 0.000 2.379 8 Q HA 0.340 4.681 4.340 0.002 0.000 0.278 8 Q C -2.680 173.487 176.000 0.279 0.000 1.068 8 Q CA -2.304 53.666 55.803 0.279 0.000 0.816 8 Q CB 2.276 31.093 28.738 0.132 0.000 1.387 8 Q HN -0.068 nan 8.270 nan 0.000 0.413 9 P HA 0.167 nan 4.420 nan 0.000 0.269 9 P C -1.019 176.343 177.300 0.103 0.000 1.215 9 P CA 0.266 63.367 63.100 0.001 0.000 0.780 9 P CB 0.175 31.884 31.700 0.016 0.000 0.898 10 F N -1.609 118.183 119.950 -0.263 0.000 2.703 10 F HA 0.550 5.078 4.527 0.001 0.000 0.308 10 F C -1.070 174.652 175.800 -0.129 0.000 1.126 10 F CA -1.325 56.568 58.000 -0.179 0.000 0.959 10 F CB 1.331 40.211 39.000 -0.201 0.000 1.297 10 F HN 0.010 nan 8.300 nan 0.000 0.441 11 K N 2.654 123.065 120.400 0.020 0.000 2.098 11 K HA 0.464 4.785 4.320 0.002 0.000 0.261 11 K C 0.480 177.146 176.600 0.110 0.000 0.987 11 K CA -0.820 55.452 56.287 -0.025 0.000 0.916 11 K CB 2.220 34.731 32.500 0.017 0.000 1.039 11 K HN 0.775 nan 8.250 nan 0.000 0.455 12 L N 0.955 122.222 121.223 0.073 0.000 2.141 12 L HA -0.196 4.145 4.340 0.002 0.000 0.209 12 L C 2.378 179.418 176.870 0.283 0.000 1.094 12 L CA 1.352 56.330 54.840 0.230 0.000 0.763 12 L CB -0.498 41.581 42.059 0.033 0.000 0.908 12 L HN 0.750 nan 8.230 nan 0.000 0.437 13 S N -1.487 114.309 115.700 0.160 0.000 2.474 13 S HA -0.143 4.328 4.470 0.002 0.000 0.235 13 S C 1.395 176.072 174.600 0.129 0.000 0.997 13 S CA 0.827 59.107 58.200 0.134 0.000 0.949 13 S CB -0.332 62.916 63.200 0.080 0.000 0.766 13 S HN 0.357 nan 8.310 nan 0.000 0.517 14 D N 2.079 122.570 120.400 0.151 0.000 2.144 14 D HA 0.262 4.903 4.640 0.002 0.000 0.199 14 D C 1.269 177.613 176.300 0.073 0.000 0.984 14 D CA 1.559 55.625 54.000 0.111 0.000 0.834 14 D CB -0.518 40.366 40.800 0.141 0.000 0.955 14 D HN 0.696 nan 8.370 nan 0.000 0.465 15 G N -0.182 108.696 108.800 0.130 0.000 2.347 15 G HA2 -0.119 3.842 3.960 0.002 0.000 0.477 15 G HA3 -0.119 3.842 3.960 0.002 0.000 0.477 15 G C -1.036 173.791 174.900 -0.122 0.000 1.349 15 G CA -0.774 44.330 45.100 0.007 0.000 1.000 15 G HN 0.077 nan 8.290 nan 0.000 0.605 16 N N 0.148 118.566 118.700 -0.470 0.000 2.448 16 N HA 0.334 5.075 4.740 0.002 0.000 0.250 16 N C 0.673 175.911 175.510 -0.454 0.000 1.136 16 N CA -0.460 52.147 53.050 -0.738 0.000 0.953 16 N CB 0.623 38.528 38.487 -0.970 0.000 1.251 16 N HN 0.353 nan 8.380 nan 0.000 0.502 17 L N 4.157 124.934 121.223 -0.744 0.000 2.741 17 L HA 0.378 4.719 4.340 0.002 0.000 0.237 17 L C -0.306 176.191 176.870 -0.622 0.000 1.178 17 L CA -0.193 54.104 54.840 -0.906 0.000 0.973 17 L CB -0.882 40.283 42.059 -1.490 0.000 1.255 17 L HN 0.331 nan 8.230 nan 0.000 0.498 18 F N 0.448 120.333 119.950 -0.107 0.000 2.429 18 F HA 0.349 4.877 4.527 0.002 0.000 0.348 18 F C 0.924 176.780 175.800 0.093 0.000 1.109 18 F CA 0.089 58.172 58.000 0.138 0.000 1.232 18 F CB 0.440 39.557 39.000 0.196 0.000 1.157 18 F HN -0.072 nan 8.300 nan 0.000 0.564 19 K N 0.832 121.478 120.400 0.410 0.000 2.443 19 K HA 0.505 4.826 4.320 0.002 0.000 0.251 19 K C -0.774 176.000 176.600 0.291 0.000 0.972 19 K CA -1.040 55.385 56.287 0.231 0.000 0.833 19 K CB 2.089 34.635 32.500 0.078 0.000 1.317 19 K HN 0.459 nan 8.250 nan 0.000 0.441 20 T N 1.284 115.857 114.554 0.032 0.000 2.913 20 T HA 0.476 4.827 4.350 0.002 0.000 0.287 20 T C -0.648 173.968 174.700 -0.141 0.000 1.008 20 T CA -0.106 62.040 62.100 0.077 0.000 1.067 20 T CB 0.149 69.024 68.868 0.013 0.000 0.996 20 T HN 0.253 nan 8.240 nan 0.000 0.513 21 F N 0.848 120.814 119.950 0.027 0.000 2.588 21 F HA 0.412 4.939 4.527 0.001 0.000 0.310 21 F C 0.173 175.983 175.800 0.017 0.000 1.082 21 F CA -1.164 56.846 58.000 0.017 0.000 0.929 21 F CB 1.887 40.893 39.000 0.011 0.000 1.254 21 F HN 0.404 nan 8.300 nan 0.000 0.455 22 N N 1.951 120.744 118.700 0.155 0.000 2.511 22 N HA 0.696 5.437 4.740 0.002 0.000 0.249 22 N C -0.686 174.884 175.510 0.100 0.000 0.971 22 N CA -0.242 52.868 53.050 0.100 0.000 0.938 22 N CB 1.359 39.874 38.487 0.047 0.000 1.131 22 N HN 0.583 nan 8.380 nan 0.000 0.505 23 L N -0.770 120.507 121.223 0.089 0.000 2.313 23 L HA 0.903 5.244 4.340 0.002 0.000 0.268 23 L C 0.691 177.578 176.870 0.029 0.000 1.010 23 L CA -0.759 54.117 54.840 0.059 0.000 0.814 23 L CB -0.190 41.901 42.059 0.054 0.000 1.304 23 L HN 0.617 nan 8.230 nan 0.000 0.441 24 D N -0.774 119.631 120.400 0.008 0.000 2.393 24 D HA 0.749 5.390 4.640 0.002 0.000 0.246 24 D C 0.198 176.472 176.300 -0.043 0.000 1.275 24 D CA 0.604 54.592 54.000 -0.020 0.000 0.979 24 D CB 0.788 41.575 40.800 -0.021 0.000 1.101 24 D HN 2.286 nan 8.370 nan 0.000 0.505 25 I N 1.048 121.563 120.570 -0.091 0.000 2.354 25 I HA 0.625 4.796 4.170 0.002 0.000 0.286 25 I C -1.621 174.438 176.117 -0.098 0.000 1.007 25 I CA -1.448 59.767 61.300 -0.142 0.000 1.167 25 I CB 0.651 38.459 38.000 -0.320 0.000 1.320 25 I HN 0.642 nan 8.210 nan 0.000 0.458 26 P HA 0.693 nan 4.420 nan 0.000 0.279 26 P C -0.158 177.115 177.300 -0.044 0.000 1.282 26 P CA 0.314 63.389 63.100 -0.042 0.000 0.788 26 P CB 0.539 32.225 31.700 -0.023 0.000 1.139 27 E N -0.087 120.094 120.200 -0.032 0.000 2.283 27 E HA 0.465 4.816 4.350 0.002 0.000 0.267 27 E C -2.468 174.121 176.600 -0.018 0.000 1.045 27 E CA -1.958 54.425 56.400 -0.027 0.000 0.884 27 E CB -0.927 28.759 29.700 -0.024 0.000 1.106 27 E HN 0.414 nan 8.360 nan 0.000 0.408 28 P HA 0.383 nan 4.420 nan 0.000 0.282 28 P C 0.021 177.316 177.300 -0.009 0.000 1.274 28 P CA -0.102 62.993 63.100 -0.010 0.000 0.770 28 P CB 0.579 32.274 31.700 -0.008 0.000 0.867 29 K N 2.121 122.520 120.400 -0.002 0.000 2.393 29 K HA -0.017 4.304 4.320 0.002 0.000 0.264 29 K C 1.459 178.059 176.600 -0.001 0.000 0.979 29 K CA 0.542 56.831 56.287 0.004 0.000 0.893 29 K CB -1.038 31.472 32.500 0.016 0.000 0.967 29 K HN 0.256 nan 8.250 nan 0.000 0.521 30 V N 1.066 120.976 119.914 -0.008 0.000 2.392 30 V HA -0.215 3.906 4.120 0.002 0.000 0.249 30 V C 1.901 177.919 176.094 -0.127 0.000 1.059 30 V CA 1.774 64.035 62.300 -0.065 0.000 1.051 30 V CB -0.705 31.071 31.823 -0.078 0.000 0.658 30 V HN 0.895 nan 8.190 nan 0.000 0.455 31 H N -0.604 118.463 119.070 -0.005 0.000 2.549 31 H HA 0.299 4.856 4.556 0.002 0.000 0.279 31 H C 0.704 176.031 175.328 -0.001 0.000 1.018 31 H CA -0.095 55.952 56.048 -0.002 0.000 1.175 31 H CB 0.424 30.181 29.762 -0.008 0.000 1.485 31 H HN 0.592 nan 8.280 nan 0.000 0.543 32 E N 1.254 121.499 120.200 0.074 0.000 2.318 32 E HA 0.365 4.716 4.350 0.002 0.000 0.265 32 E C 0.217 176.822 176.600 0.009 0.000 1.069 32 E CA -0.551 55.866 56.400 0.028 0.000 0.893 32 E CB 2.083 31.787 29.700 0.007 0.000 1.076 32 E HN 0.279 nan 8.360 nan 0.000 0.414 33 I N -1.025 119.528 120.570 -0.029 0.000 2.740 33 I HA 0.546 4.717 4.170 0.002 0.000 0.303 33 I C -1.292 174.793 176.117 -0.054 0.000 1.044 33 I CA -1.333 59.944 61.300 -0.039 0.000 1.064 33 I CB 1.436 39.385 38.000 -0.085 0.000 1.249 33 I HN 0.317 nan 8.210 nan 0.000 0.433 34 L N 5.634 126.847 121.223 -0.016 0.000 2.322 34 L HA 0.733 5.074 4.340 0.002 0.000 0.281 34 L C -1.159 175.746 176.870 0.059 0.000 1.014 34 L CA -0.365 54.489 54.840 0.023 0.000 0.815 34 L CB 1.751 43.834 42.059 0.039 0.000 1.247 34 L HN 0.549 nan 8.230 nan 0.000 0.421 35 V N 4.824 124.795 119.914 0.095 0.000 2.487 35 V HA 0.412 4.533 4.120 0.002 0.000 0.298 35 V C -0.248 175.904 176.094 0.097 0.000 1.028 35 V CA -0.876 61.483 62.300 0.098 0.000 0.860 35 V CB 1.565 33.459 31.823 0.118 0.000 0.991 35 V HN 0.736 nan 8.190 nan 0.000 0.427 36 K N 5.258 125.656 120.400 -0.003 0.000 2.285 36 K HA 0.387 4.709 4.320 0.002 0.000 0.286 36 K C -0.512 175.959 176.600 -0.216 0.000 1.072 36 K CA -0.584 55.505 56.287 -0.330 0.000 0.913 36 K CB 0.524 32.822 32.500 -0.337 0.000 1.067 36 K HN 0.492 nan 8.250 nan 0.000 0.479 37 I N 5.050 125.476 120.570 -0.240 0.000 2.496 37 I HA -0.018 4.153 4.170 0.002 0.000 0.285 37 I C 1.154 177.202 176.117 -0.115 0.000 1.080 37 I CA 0.439 61.668 61.300 -0.118 0.000 1.404 37 I CB 1.274 39.218 38.000 -0.094 0.000 1.403 37 I HN 0.816 nan 8.210 nan 0.000 0.539 38 Q N 3.128 122.884 119.800 -0.073 0.000 2.287 38 Q HA 0.148 4.489 4.340 0.002 0.000 0.201 38 Q C 0.041 176.013 176.000 -0.047 0.000 0.946 38 Q CA 0.617 56.386 55.803 -0.058 0.000 0.868 38 Q CB 0.468 29.181 28.738 -0.041 0.000 0.967 38 Q HN 0.668 nan 8.270 nan 0.000 0.516 39 S N -0.118 115.555 115.700 -0.045 0.000 2.588 39 S HA 0.643 5.115 4.470 0.002 0.000 0.275 39 S C -0.925 173.644 174.600 -0.051 0.000 1.130 39 S CA -0.845 57.333 58.200 -0.037 0.000 0.855 39 S CB 1.917 65.105 63.200 -0.020 0.000 1.116 39 S HN 0.342 nan 8.310 nan 0.000 0.472 40 I N -1.509 119.034 120.570 -0.045 0.000 3.264 40 I HA 0.901 5.072 4.170 0.002 0.000 0.315 40 I C -0.630 175.469 176.117 -0.030 0.000 1.154 40 I CA -0.737 60.530 61.300 -0.055 0.000 0.962 40 I CB 2.042 40.005 38.000 -0.063 0.000 1.265 40 I HN 0.532 nan 8.210 nan 0.000 0.463 41 S N 1.028 116.714 115.700 -0.023 0.000 2.568 41 S HA 0.783 5.254 4.470 0.002 0.000 0.293 41 S C -0.914 173.693 174.600 0.010 0.000 1.089 41 S CA -0.514 57.684 58.200 -0.003 0.000 0.945 41 S CB 1.939 65.143 63.200 0.008 0.000 1.077 41 S HN 0.489 nan 8.310 nan 0.000 0.485 42 V N 4.414 124.331 119.914 0.005 0.000 2.483 42 V HA 0.589 4.710 4.120 0.002 0.000 0.295 42 V C -0.159 175.938 176.094 0.006 0.000 1.035 42 V CA -0.864 61.440 62.300 0.006 0.000 0.896 42 V CB 1.589 33.394 31.823 -0.030 0.000 0.986 42 V HN 0.828 nan 8.190 nan 0.000 0.447 43 N N 3.794 122.515 118.700 0.036 0.000 2.265 43 N HA 0.413 5.154 4.740 0.002 0.000 0.300 43 N C -2.147 173.372 175.510 0.015 0.000 1.148 43 N CA -1.441 51.636 53.050 0.046 0.000 0.772 43 N CB 2.579 41.140 38.487 0.123 0.000 1.434 43 N HN 0.177 nan 8.380 nan 0.000 0.481 44 P HA -0.217 nan 4.420 nan 0.000 0.220 44 P C 1.571 178.891 177.300 0.033 0.000 1.155 44 P CA 1.037 64.141 63.100 0.005 0.000 0.880 44 P CB 0.351 32.074 31.700 0.038 0.000 0.790 45 V N 0.442 120.411 119.914 0.091 0.000 2.332 45 V HA -0.278 3.843 4.120 0.002 0.000 0.248 45 V C 1.778 177.952 176.094 0.134 0.000 1.055 45 V CA 2.324 64.694 62.300 0.118 0.000 1.038 45 V CB -1.146 30.771 31.823 0.156 0.000 0.651 45 V HN 0.100 nan 8.190 nan 0.000 0.450 46 D N 0.182 120.688 120.400 0.176 0.000 2.133 46 D HA -0.205 4.436 4.640 0.002 0.000 0.195 46 D C 2.221 178.613 176.300 0.154 0.000 0.997 46 D CA 2.285 56.430 54.000 0.242 0.000 0.840 46 D CB -0.391 40.495 40.800 0.142 0.000 0.947 46 D HN 0.743 nan 8.370 nan 0.000 0.452 47 T N -0.678 113.831 114.554 -0.074 0.000 2.867 47 T HA -0.092 4.260 4.350 0.002 0.000 0.268 47 T C 1.789 176.505 174.700 0.027 0.000 1.057 47 T CA 0.694 62.773 62.100 -0.034 0.000 1.136 47 T CB 0.113 68.919 68.868 -0.104 0.000 0.874 47 T HN -0.123 nan 8.240 nan 0.000 0.466 48 K N 1.093 121.517 120.400 0.040 0.000 2.062 48 K HA 0.127 4.448 4.320 0.002 0.000 0.205 48 K C 2.588 179.221 176.600 0.055 0.000 1.051 48 K CA 0.908 57.217 56.287 0.036 0.000 0.941 48 K CB -0.477 32.049 32.500 0.042 0.000 0.719 48 K HN 0.420 nan 8.250 nan 0.000 0.440 49 Q N 0.407 120.275 119.800 0.114 0.000 2.364 49 Q HA -0.060 4.281 4.340 0.002 0.000 0.207 49 Q C 1.958 178.086 176.000 0.214 0.000 0.970 49 Q CA 0.561 56.467 55.803 0.171 0.000 0.888 49 Q CB -0.038 28.846 28.738 0.242 0.000 0.951 49 Q HN 0.265 nan 8.270 nan 0.000 0.469 50 R N 0.452 121.021 120.500 0.114 0.000 2.235 50 R HA -0.000 4.341 4.340 0.002 0.000 0.213 50 R C 1.653 177.750 176.300 -0.337 0.000 1.059 50 R CA 0.378 56.352 56.100 -0.211 0.000 0.997 50 R CB 0.118 30.243 30.300 -0.293 0.000 0.884 50 R HN 0.210 nan 8.270 nan 0.000 0.462 51 L N -0.159 120.988 121.223 -0.128 0.000 2.567 51 L HA 0.168 4.509 4.340 0.002 0.000 0.225 51 L C 1.029 177.894 176.870 -0.010 0.000 1.119 51 L CA -0.077 54.704 54.840 -0.098 0.000 0.871 51 L CB 0.100 42.121 42.059 -0.063 0.000 1.036 51 L HN 0.130 nan 8.230 nan 0.000 0.459 52 M N -0.149 119.484 119.600 0.055 0.000 2.227 52 M HA 0.123 4.604 4.480 0.002 0.000 0.316 52 M C -0.174 176.207 176.300 0.135 0.000 1.144 52 M CA -0.386 54.967 55.300 0.088 0.000 1.121 52 M CB 0.774 33.432 32.600 0.096 0.000 1.440 52 M HN -0.079 nan 8.290 nan 0.000 0.473 53 D N 0.872 121.336 120.400 0.107 0.000 2.378 53 D HA 0.143 4.784 4.640 0.002 0.000 0.238 53 D C -0.685 175.707 176.300 0.152 0.000 1.180 53 D CA 0.067 54.136 54.000 0.116 0.000 0.895 53 D CB 0.599 41.443 40.800 0.074 0.000 1.192 53 D HN 0.143 nan 8.370 nan 0.000 0.438 54 V N 1.613 121.616 119.914 0.148 0.000 2.311 54 V HA 0.168 4.289 4.120 0.002 0.000 0.275 54 V C 0.753 176.874 176.094 0.044 0.000 1.022 54 V CA -0.564 61.796 62.300 0.099 0.000 0.830 54 V CB 1.125 33.003 31.823 0.091 0.000 1.012 54 V HN 0.504 nan 8.190 nan 0.000 0.452 59 R N 0.198 120.274 120.500 -0.706 0.000 2.308 59 R HA 0.606 4.947 4.340 0.002 0.000 0.305 59 R C -0.887 175.011 176.300 -0.671 0.000 1.053 59 R CA -0.231 55.428 56.100 -0.735 0.000 0.957 59 R CB 0.369 30.017 30.300 -1.086 0.000 1.022 59 R HN 0.264 nan 8.270 nan 0.000 0.461 60 V N 7.086 126.792 119.914 -0.347 0.000 2.350 60 V HA 0.320 4.441 4.120 0.002 0.000 0.285 60 V C 0.375 176.398 176.094 -0.119 0.000 1.014 60 V CA -0.703 61.481 62.300 -0.194 0.000 0.831 60 V CB 0.984 32.707 31.823 -0.166 0.000 1.000 60 V HN 0.664 nan 8.190 nan 0.000 0.433 61 L N 3.221 124.442 121.223 -0.004 0.000 2.777 61 L HA 0.862 5.203 4.340 0.002 0.000 0.195 61 L C 0.955 177.601 176.870 -0.373 0.000 1.190 61 L CA -0.171 54.628 54.840 -0.068 0.000 0.933 61 L CB 0.281 42.522 42.059 0.304 0.000 1.758 61 L HN 0.855 nan 8.230 nan 0.000 0.515 62 G N -0.136 108.359 108.800 -0.508 0.000 3.251 62 G HA2 -0.153 3.808 3.960 0.002 0.000 0.680 62 G HA3 -0.153 3.808 3.960 0.002 0.000 0.680 62 G C -0.870 173.483 174.900 -0.912 0.000 1.129 62 G CA -0.774 44.027 45.100 -0.498 0.000 0.994 62 G HN 0.388 nan 8.290 nan 0.000 0.450 63 F N 1.427 121.421 119.950 0.073 0.000 2.790 63 F HA 0.432 4.960 4.527 0.001 0.000 0.371 63 F C 0.260 176.107 175.800 0.078 0.000 1.293 63 F CA -0.890 57.177 58.000 0.112 0.000 1.205 63 F CB 1.269 40.379 39.000 0.183 0.000 1.047 63 F HN 0.289 nan 8.300 nan 0.000 0.510 64 D N 1.287 121.715 120.400 0.046 0.000 2.977 64 D HA 0.726 5.367 4.640 0.002 0.000 0.220 64 D C -1.134 175.053 176.300 -0.189 0.000 1.267 64 D CA -0.125 53.841 54.000 -0.056 0.000 0.884 64 D CB 2.478 43.272 40.800 -0.009 0.000 1.667 64 D HN 0.166 nan 8.370 nan 0.000 0.536 65 A N 2.235 124.823 122.820 -0.386 0.000 2.604 65 A HA 0.762 5.083 4.320 0.002 0.000 0.295 65 A C -1.648 175.711 177.584 -0.375 0.000 1.067 65 A CA -0.645 51.138 52.037 -0.423 0.000 0.683 65 A CB 1.358 20.021 19.000 -0.561 0.000 1.281 65 A HN 0.493 nan 8.150 nan 0.000 0.407 66 I N 0.633 121.112 120.570 -0.152 0.000 2.730 66 I HA 0.832 5.003 4.170 0.002 0.000 0.298 66 I C 0.126 176.235 176.117 -0.012 0.000 1.089 66 I CA 0.175 61.459 61.300 -0.026 0.000 1.041 66 I CB 2.260 40.275 38.000 0.024 0.000 1.235 66 I HN 1.294 nan 8.210 nan 0.000 0.423 67 G N 4.898 113.719 108.800 0.034 0.000 2.427 67 G HA2 0.442 4.403 3.960 0.002 0.000 0.306 67 G HA3 0.442 4.403 3.960 0.002 0.000 0.306 67 G C -2.018 172.899 174.900 0.027 0.000 1.280 67 G CA -0.524 44.585 45.100 0.015 0.000 0.837 67 G HN 0.463 nan 8.290 nan 0.000 0.482 68 V N 0.636 120.557 119.914 0.011 0.000 2.398 68 V HA 0.453 4.574 4.120 0.002 0.000 0.286 68 V C 0.479 176.594 176.094 0.034 0.000 1.026 68 V CA -0.733 61.580 62.300 0.021 0.000 0.868 68 V CB 1.458 33.289 31.823 0.014 0.000 0.982 68 V HN 0.614 nan 8.190 nan 0.000 0.443 69 V N 4.236 124.169 119.914 0.033 0.000 2.409 69 V HA 0.013 4.134 4.120 0.002 0.000 0.270 69 V C 1.362 177.490 176.094 0.058 0.000 1.019 69 V CA 0.459 62.778 62.300 0.032 0.000 1.066 69 V CB 0.513 32.349 31.823 0.022 0.000 1.021 69 V HN 1.081 nan 8.190 nan 0.000 0.476 70 E N 4.549 124.799 120.200 0.083 0.000 2.016 70 E HA -0.040 4.311 4.350 0.002 0.000 0.190 70 E C 0.841 177.479 176.600 0.064 0.000 0.985 70 E CA 1.212 57.674 56.400 0.103 0.000 0.802 70 E CB 0.277 30.085 29.700 0.179 0.000 0.762 70 E HN 0.830 nan 8.360 nan 0.000 0.448 71 S N -1.169 114.560 115.700 0.049 0.000 2.638 71 S HA 0.676 5.147 4.470 0.002 0.000 0.274 71 S C -0.622 173.993 174.600 0.025 0.000 1.157 71 S CA -0.476 57.742 58.200 0.030 0.000 0.826 71 S CB 1.701 64.910 63.200 0.014 0.000 1.139 71 S HN 0.502 nan 8.310 nan 0.000 0.474 72 V N -2.054 117.874 119.914 0.023 0.000 3.160 72 V HA 1.028 5.149 4.120 0.002 0.000 0.310 72 V C 0.161 176.257 176.094 0.002 0.000 1.181 72 V CA -0.325 61.989 62.300 0.024 0.000 1.047 72 V CB 1.242 33.099 31.823 0.056 0.000 1.068 72 V HN 1.380 nan 8.190 nan 0.000 0.441 73 G N 0.155 108.948 108.800 -0.011 0.000 2.488 73 G HA2 0.380 4.341 3.960 0.002 0.000 0.318 73 G HA3 0.380 4.341 3.960 0.002 0.000 0.318 73 G C 0.040 174.899 174.900 -0.070 0.000 1.188 73 G CA -0.352 44.724 45.100 -0.041 0.000 0.944 73 G HN 0.923 nan 8.290 nan 0.000 0.495 74 N N -0.374 118.276 118.700 -0.084 0.000 2.453 74 N HA 0.045 4.786 4.740 0.002 0.000 0.183 74 N C 1.862 177.291 175.510 -0.135 0.000 1.041 74 N CA 0.987 53.985 53.050 -0.086 0.000 0.900 74 N CB 0.290 38.736 38.487 -0.068 0.000 0.961 74 N HN 0.662 nan 8.380 nan 0.000 0.443 75 E N 0.405 120.459 120.200 -0.245 0.000 2.474 75 E HA 0.134 4.485 4.350 0.002 0.000 0.195 75 E C 0.365 176.761 176.600 -0.341 0.000 1.039 75 E CA -0.073 56.084 56.400 -0.406 0.000 0.881 75 E CB -0.063 29.115 29.700 -0.869 0.000 0.970 75 E HN 0.035 nan 8.360 nan 0.000 0.486 76 V N 2.537 122.348 119.914 -0.173 0.000 2.479 76 V HA 0.210 4.331 4.120 0.002 0.000 0.281 76 V C 1.581 177.657 176.094 -0.030 0.000 1.031 76 V CA 1.036 63.314 62.300 -0.036 0.000 1.038 76 V CB 0.937 32.783 31.823 0.038 0.000 0.981 76 V HN 0.605 nan 8.190 nan 0.000 0.478 77 T N 0.879 115.413 114.554 -0.032 0.000 3.003 77 T HA 0.213 4.564 4.350 0.002 0.000 0.261 77 T C 1.207 175.821 174.700 -0.144 0.000 1.003 77 T CA -0.033 62.027 62.100 -0.066 0.000 0.917 77 T CB 0.071 68.904 68.868 -0.058 0.000 1.084 77 T HN 0.388 nan 8.240 nan 0.000 0.522 78 M N 0.172 119.642 119.600 -0.216 0.000 2.476 78 M HA 0.392 4.873 4.480 0.002 0.000 0.262 78 M C -0.579 175.119 176.300 -1.004 0.000 1.111 78 M CA 0.774 55.695 55.300 -0.631 0.000 1.127 78 M CB 0.222 32.362 32.600 -0.768 0.000 1.376 78 M HN 0.199 nan 8.290 nan 0.000 0.465 79 F N -0.601 119.343 119.950 -0.009 0.000 2.664 79 F HA 0.436 4.965 4.527 0.002 0.000 0.317 79 F C -0.506 175.297 175.800 0.005 0.000 1.108 79 F CA -1.410 56.595 58.000 0.007 0.000 0.957 79 F CB 1.081 40.090 39.000 0.014 0.000 1.365 79 F HN -0.131 nan 8.300 nan 0.000 0.475 80 N N 0.248 119.086 118.700 0.230 0.000 2.321 80 N HA 0.198 4.939 4.740 0.002 0.000 0.290 80 N C -1.440 174.134 175.510 0.108 0.000 1.212 80 N CA -0.893 52.232 53.050 0.125 0.000 0.767 80 N CB 2.005 40.540 38.487 0.080 0.000 1.494 80 N HN 0.642 nan 8.380 nan 0.000 0.479 81 Q N -0.154 119.689 119.800 0.073 0.000 2.304 81 Q HA 0.175 4.516 4.340 0.002 0.000 0.301 81 Q C 0.813 176.848 176.000 0.059 0.000 1.063 81 Q CA 1.677 57.516 55.803 0.059 0.000 0.947 81 Q CB 0.103 28.868 28.738 0.045 0.000 1.201 81 Q HN 0.925 nan 8.270 nan 0.000 0.389 82 G N 3.424 112.257 108.800 0.055 0.000 2.313 82 G HA2 -0.206 3.755 3.960 0.002 0.000 0.215 82 G HA3 -0.206 3.755 3.960 0.002 0.000 0.215 82 G C -0.413 174.519 174.900 0.053 0.000 1.023 82 G CA -0.023 45.107 45.100 0.049 0.000 0.626 82 G HN 0.698 nan 8.290 nan 0.000 0.503 83 D N 1.181 121.627 120.400 0.076 0.000 2.488 83 D HA 0.349 4.990 4.640 0.002 0.000 0.238 83 D C 0.896 177.231 176.300 0.059 0.000 1.138 83 D CA 0.421 54.477 54.000 0.094 0.000 0.873 83 D CB 0.606 41.513 40.800 0.179 0.000 1.183 83 D HN 0.420 nan 8.370 nan 0.000 0.458 84 I N 2.583 123.181 120.570 0.046 0.000 2.304 84 I HA 0.173 4.344 4.170 0.002 0.000 0.291 84 I C 0.252 176.381 176.117 0.020 0.000 1.018 84 I CA -0.690 60.621 61.300 0.018 0.000 1.260 84 I CB 0.821 38.815 38.000 -0.010 0.000 1.390 84 I HN 0.055 nan 8.210 nan 0.000 0.475 85 V N 5.084 125.026 119.914 0.046 0.000 2.962 85 V HA 0.662 4.783 4.120 0.002 0.000 0.313 85 V C -0.971 175.268 176.094 0.242 0.000 1.099 85 V CA -0.734 61.633 62.300 0.111 0.000 0.971 85 V CB 1.757 33.577 31.823 -0.004 0.000 1.028 85 V HN 0.701 nan 8.190 nan 0.000 0.430 86 Y N 2.187 122.567 120.300 0.134 0.000 2.605 86 Y HA 0.978 5.529 4.550 0.001 0.000 0.343 86 Y C -0.950 175.068 175.900 0.197 0.000 1.036 86 Y CA -1.331 56.803 58.100 0.058 0.000 1.065 86 Y CB 2.301 40.748 38.460 -0.021 0.000 1.288 86 Y HN 1.040 nan 8.280 nan 0.000 0.481 87 Y N -2.155 118.177 120.300 0.054 0.000 2.851 87 Y HA 0.462 5.014 4.550 0.003 0.000 0.359 87 Y C -0.391 175.517 175.900 0.014 0.000 1.231 87 Y CA -0.599 57.494 58.100 -0.012 0.000 1.106 87 Y CB 0.959 39.447 38.460 0.046 0.000 1.409 87 Y HN 0.607 nan 8.280 nan 0.000 0.454 88 S N -0.308 115.541 115.700 0.249 0.000 2.591 88 S HA 0.537 5.008 4.470 0.002 0.000 0.235 88 S C 1.067 175.972 174.600 0.508 0.000 1.074 88 S CA 1.110 59.479 58.200 0.283 0.000 0.925 88 S CB -0.611 62.722 63.200 0.222 0.000 0.818 88 S HN 2.098 nan 8.310 nan 0.000 0.535 89 G N 0.682 109.797 108.800 0.525 0.000 2.498 89 G HA2 -0.133 3.828 3.960 0.002 0.000 0.251 89 G HA3 -0.133 3.828 3.960 0.002 0.000 0.251 89 G C -0.136 175.046 174.900 0.470 0.000 1.170 89 G CA 0.074 45.437 45.100 0.439 0.000 0.944 89 G HN 1.466 nan 8.290 nan 0.000 0.567 90 S N -0.015 115.879 115.700 0.322 0.000 2.558 90 S HA 0.670 5.141 4.470 0.002 0.000 0.277 90 S C -2.324 172.271 174.600 -0.008 0.000 1.143 90 S CA 0.267 58.460 58.200 -0.012 0.000 0.865 90 S CB 2.238 65.485 63.200 0.079 0.000 1.102 90 S HN 0.645 nan 8.310 nan 0.000 0.454 91 P HA 0.130 nan 4.420 nan 0.000 0.245 91 P C 0.149 177.479 177.300 0.051 0.000 1.212 91 P CA 0.508 63.528 63.100 -0.134 0.000 0.774 91 P CB -0.227 31.121 31.700 -0.587 0.000 0.999 92 D N -1.676 118.736 120.400 0.020 0.000 2.388 92 D HA 0.060 4.701 4.640 0.002 0.000 0.221 92 D C 0.242 176.567 176.300 0.042 0.000 1.133 92 D CA -0.026 53.994 54.000 0.034 0.000 0.831 92 D CB 0.070 40.883 40.800 0.022 0.000 0.962 92 D HN 0.093 nan 8.370 nan 0.000 0.502 93 Q N 0.248 120.090 119.800 0.070 0.000 2.397 93 Q HA 0.314 4.655 4.340 0.002 0.000 0.275 93 Q C -0.659 175.364 176.000 0.039 0.000 1.090 93 Q CA -0.750 55.081 55.803 0.048 0.000 0.809 93 Q CB 1.986 30.756 28.738 0.052 0.000 1.362 93 Q HN 0.085 nan 8.270 nan 0.000 0.431 94 N N -0.031 118.666 118.700 -0.005 0.000 2.353 94 N HA 0.133 4.874 4.740 0.002 0.000 0.248 94 N C 0.516 175.983 175.510 -0.072 0.000 1.240 94 N CA 0.599 53.620 53.050 -0.048 0.000 0.862 94 N CB 0.469 38.924 38.487 -0.053 0.000 1.086 94 N HN 0.641 nan 8.380 nan 0.000 0.453 95 G N -0.309 108.389 108.800 -0.170 0.000 2.516 95 G HA2 0.086 4.047 3.960 0.002 0.000 0.276 95 G HA3 0.086 4.047 3.960 0.002 0.000 0.276 95 G C 0.737 175.537 174.900 -0.167 0.000 1.390 95 G CA -0.314 44.591 45.100 -0.325 0.000 1.050 95 G HN 0.603 nan 8.290 nan 0.000 0.519 96 S N -1.223 114.359 115.700 -0.196 0.000 2.631 96 S HA 0.024 4.495 4.470 0.002 0.000 0.217 96 S C 0.863 175.410 174.600 -0.089 0.000 0.958 96 S CA -0.156 57.989 58.200 -0.091 0.000 0.920 96 S CB -0.077 63.056 63.200 -0.111 0.000 0.776 96 S HN 0.331 nan 8.310 nan 0.000 0.517 97 N N 2.896 121.532 118.700 -0.107 0.000 2.906 97 N HA 0.526 5.267 4.740 0.002 0.000 0.282 97 N C -0.215 175.279 175.510 -0.026 0.000 1.293 97 N CA 0.256 53.268 53.050 -0.063 0.000 1.059 97 N CB 0.230 38.684 38.487 -0.054 0.000 1.388 97 N HN 0.659 nan 8.380 nan 0.000 0.533 98 A N -0.938 121.871 122.820 -0.018 0.000 2.609 98 A HA 0.407 4.729 4.320 0.002 0.000 0.291 98 A C 0.602 178.191 177.584 0.009 0.000 1.096 98 A CA -0.600 51.447 52.037 0.017 0.000 0.684 98 A CB 1.014 20.035 19.000 0.034 0.000 1.282 98 A HN 0.175 nan 8.150 nan 0.000 0.412 99 E N -0.810 119.413 120.200 0.039 0.000 2.150 99 E HA -0.038 4.313 4.350 0.002 0.000 0.193 99 E C -0.734 175.745 176.600 -0.200 0.000 0.985 99 E CA 1.405 57.780 56.400 -0.041 0.000 0.814 99 E CB 0.013 29.755 29.700 0.070 0.000 0.752 99 E HN 0.563 nan 8.360 nan 0.000 0.466 100 Y N -0.798 119.514 120.300 0.020 0.000 2.553 100 Y HA 0.365 4.917 4.550 0.002 0.000 0.347 100 Y C -0.351 175.565 175.900 0.026 0.000 1.019 100 Y CA -0.908 57.207 58.100 0.025 0.000 1.032 100 Y CB 2.095 40.565 38.460 0.017 0.000 1.284 100 Y HN -0.254 nan 8.280 nan 0.000 0.466 101 Q N 2.346 122.265 119.800 0.198 0.000 2.320 101 Q HA 0.471 4.812 4.340 0.002 0.000 0.272 101 Q C -2.152 173.896 176.000 0.079 0.000 1.023 101 Q CA -0.639 55.239 55.803 0.125 0.000 0.855 101 Q CB 2.147 30.966 28.738 0.136 0.000 1.367 101 Q HN 0.774 nan 8.270 nan 0.000 0.406 102 L N 4.560 125.805 121.223 0.038 0.000 2.326 102 L HA 0.618 4.959 4.340 0.002 0.000 0.278 102 L C -0.251 176.584 176.870 -0.058 0.000 1.092 102 L CA -0.496 54.338 54.840 -0.009 0.000 0.810 102 L CB 1.261 43.318 42.059 -0.002 0.000 1.153 102 L HN 0.672 nan 8.230 nan 0.000 0.439 103 I N 3.049 123.540 120.570 -0.132 0.000 2.775 103 I HA 0.243 4.414 4.170 0.002 0.000 0.295 103 I C -0.619 175.406 176.117 -0.154 0.000 1.287 103 I CA -0.494 60.687 61.300 -0.198 0.000 1.029 103 I CB 2.067 39.763 38.000 -0.508 0.000 1.282 103 I HN 0.563 nan 8.210 nan 0.000 0.426 104 N N 5.057 123.705 118.700 -0.087 0.000 2.492 104 N HA -0.005 4.736 4.740 0.002 0.000 0.260 104 N C 0.869 176.357 175.510 -0.036 0.000 1.215 104 N CA 0.605 53.634 53.050 -0.035 0.000 0.923 104 N CB 1.148 39.626 38.487 -0.015 0.000 1.092 104 N HN 0.832 nan 8.380 nan 0.000 0.448 105 E N 3.286 123.511 120.200 0.040 0.000 2.204 105 E HA -0.176 4.175 4.350 0.002 0.000 0.195 105 E C 0.969 177.671 176.600 0.169 0.000 0.990 105 E CA 1.038 57.527 56.400 0.148 0.000 0.821 105 E CB -0.031 29.840 29.700 0.285 0.000 0.750 105 E HN 0.562 nan 8.360 nan 0.000 0.477 106 R N 0.310 120.845 120.500 0.058 0.000 2.307 106 R HA 0.140 4.481 4.340 0.002 0.000 0.199 106 R C 1.375 177.727 176.300 0.087 0.000 1.000 106 R CA 0.487 56.600 56.100 0.021 0.000 1.023 106 R CB 0.035 30.303 30.300 -0.053 0.000 0.908 106 R HN 0.271 nan 8.270 nan 0.000 0.473 107 L N 0.228 121.510 121.223 0.097 0.000 2.769 107 L HA 0.249 4.590 4.340 0.002 0.000 0.240 107 L C -0.374 176.613 176.870 0.195 0.000 1.163 107 L CA -0.193 54.738 54.840 0.151 0.000 0.962 107 L CB 0.796 42.924 42.059 0.116 0.000 1.258 107 L HN -0.142 nan 8.230 nan 0.000 0.513 108 V N -0.285 119.764 119.914 0.224 0.000 2.962 108 V HA 0.856 4.977 4.120 0.002 0.000 0.313 108 V C -0.356 176.038 176.094 0.500 0.000 1.099 108 V CA -0.651 61.778 62.300 0.214 0.000 0.971 108 V CB 2.120 33.829 31.823 -0.189 0.000 1.028 108 V HN 0.119 nan 8.190 nan 0.000 0.430 109 A N 2.353 125.456 122.820 0.472 0.000 2.556 109 A HA 0.722 5.043 4.320 0.002 0.000 0.294 109 A C -0.779 177.098 177.584 0.488 0.000 1.091 109 A CA -0.887 51.510 52.037 0.599 0.000 0.704 109 A CB 1.454 20.689 19.000 0.391 0.000 1.300 109 A HN 0.731 nan 8.150 nan 0.000 0.406 110 K N 0.776 121.447 120.400 0.452 0.000 2.436 110 K HA 0.373 4.694 4.320 0.002 0.000 0.275 110 K C 0.435 177.043 176.600 0.014 0.000 0.999 110 K CA 0.417 56.840 56.287 0.227 0.000 0.980 110 K CB 0.771 33.392 32.500 0.201 0.000 0.919 110 K HN 0.797 nan 8.250 nan 0.000 0.484 111 A N 4.777 127.454 122.820 -0.238 0.000 2.304 111 A HA 0.375 4.696 4.320 0.002 0.000 0.271 111 A C -2.106 175.264 177.584 -0.357 0.000 1.091 111 A CA -1.430 50.167 52.037 -0.734 0.000 0.812 111 A CB -0.068 18.481 19.000 -0.751 0.000 1.056 111 A HN 0.491 nan 8.150 nan 0.000 0.489 112 P HA 0.209 nan 4.420 nan 0.000 0.272 112 P C -0.505 176.733 177.300 -0.103 0.000 1.230 112 P CA 0.055 63.079 63.100 -0.126 0.000 0.788 112 P CB 0.812 32.477 31.700 -0.058 0.000 0.949 113 K N 0.696 121.064 120.400 -0.053 0.000 2.402 113 K HA 0.067 4.388 4.320 0.002 0.000 0.204 113 K C 1.196 177.783 176.600 -0.021 0.000 1.056 113 K CA 0.030 56.293 56.287 -0.038 0.000 1.069 113 K CB 0.193 32.678 32.500 -0.026 0.000 0.888 113 K HN 0.456 nan 8.250 nan 0.000 0.546 114 N N 1.326 120.017 118.700 -0.015 0.000 2.336 114 N HA 0.015 4.756 4.740 0.002 0.000 0.189 114 N C 0.441 175.953 175.510 0.003 0.000 1.113 114 N CA -0.006 53.042 53.050 -0.004 0.000 0.858 114 N CB 0.095 38.581 38.487 -0.001 0.000 0.970 114 N HN 0.250 nan 8.380 nan 0.000 0.471 115 I N -2.838 117.733 120.570 0.001 0.000 3.042 115 I HA 0.535 4.706 4.170 0.002 0.000 0.310 115 I C -0.043 176.075 176.117 0.002 0.000 1.117 115 I CA -1.325 59.981 61.300 0.011 0.000 1.003 115 I CB 2.061 40.078 38.000 0.030 0.000 1.228 115 I HN -0.081 nan 8.210 nan 0.000 0.443 116 S N 2.562 118.268 115.700 0.010 0.000 2.584 116 S HA 0.404 4.875 4.470 0.002 0.000 0.270 116 S C 1.235 175.837 174.600 0.003 0.000 1.346 116 S CA -0.054 58.149 58.200 0.005 0.000 1.018 116 S CB 1.464 64.671 63.200 0.012 0.000 0.899 116 S HN 1.041 nan 8.310 nan 0.000 0.542 117 A N 1.737 124.554 122.820 -0.005 0.000 1.917 117 A HA -0.186 4.135 4.320 0.002 0.000 0.219 117 A C 2.201 179.793 177.584 0.013 0.000 1.182 117 A CA 1.774 53.807 52.037 -0.006 0.000 0.633 117 A CB -1.245 17.747 19.000 -0.013 0.000 0.819 117 A HN 1.051 nan 8.150 nan 0.000 0.448 118 E N -1.265 118.943 120.200 0.014 0.000 2.265 118 E HA -0.223 4.128 4.350 0.002 0.000 0.196 118 E C 1.730 178.353 176.600 0.037 0.000 0.996 118 E CA 1.135 57.546 56.400 0.020 0.000 0.832 118 E CB -0.224 29.484 29.700 0.013 0.000 0.756 118 E HN 0.584 nan 8.360 nan 0.000 0.491 119 Q N 0.507 120.333 119.800 0.045 0.000 2.123 119 Q HA 0.110 4.451 4.340 0.002 0.000 0.196 119 Q C 2.263 178.318 176.000 0.092 0.000 0.958 119 Q CA 1.380 57.223 55.803 0.066 0.000 0.841 119 Q CB -0.132 28.644 28.738 0.063 0.000 0.915 119 Q HN 0.428 nan 8.270 nan 0.000 0.455 120 A N 0.398 123.270 122.820 0.087 0.000 2.015 120 A HA -0.077 4.244 4.320 0.002 0.000 0.219 120 A C 2.090 179.826 177.584 0.253 0.000 1.163 120 A CA 1.093 53.222 52.037 0.152 0.000 0.646 120 A CB -0.486 18.526 19.000 0.019 0.000 0.806 120 A HN 0.200 nan 8.150 nan 0.000 0.448 121 V N 1.224 121.230 119.914 0.154 0.000 3.510 121 V HA -0.087 4.034 4.120 0.002 0.000 0.270 121 V C 2.321 178.457 176.094 0.071 0.000 1.201 121 V CA 1.796 64.167 62.300 0.119 0.000 1.166 121 V CB -0.673 31.177 31.823 0.045 0.000 0.825 121 V HN 0.780 nan 8.190 nan 0.000 0.484 122 S N -0.952 114.801 115.700 0.088 0.000 2.522 122 S HA 0.046 4.518 4.470 0.002 0.000 0.227 122 S C 1.582 176.214 174.600 0.053 0.000 0.986 122 S CA 0.893 59.134 58.200 0.068 0.000 0.929 122 S CB -0.120 63.134 63.200 0.089 0.000 0.769 122 S HN 0.572 nan 8.310 nan 0.000 0.529 123 L N 0.120 121.376 121.223 0.055 0.000 2.470 123 L HA 0.254 4.596 4.340 0.002 0.000 0.219 123 L C -1.074 175.719 176.870 -0.128 0.000 1.071 123 L CA -0.287 54.558 54.840 0.008 0.000 0.850 123 L CB -0.779 41.345 42.059 0.108 0.000 1.040 123 L HN 0.172 nan 8.230 nan 0.000 0.475 124 P HA -0.179 nan 4.420 nan 0.000 0.213 124 P C 1.935 179.132 177.300 -0.172 0.000 1.170 124 P CA 1.282 64.189 63.100 -0.321 0.000 0.889 124 P CB 0.209 31.700 31.700 -0.348 0.000 0.782 125 L N -0.523 120.646 121.223 -0.091 0.000 2.017 125 L HA -0.151 4.190 4.340 0.002 0.000 0.208 125 L C 2.299 179.118 176.870 -0.086 0.000 1.073 125 L CA 2.570 57.369 54.840 -0.069 0.000 0.745 125 L CB -1.269 40.811 42.059 0.035 0.000 0.894 125 L HN 0.087 nan 8.230 nan 0.000 0.432 126 T N -3.318 111.211 114.554 -0.043 0.000 2.746 126 T HA -0.088 4.263 4.350 0.002 0.000 0.267 126 T C 1.865 176.548 174.700 -0.029 0.000 1.039 126 T CA 0.915 63.004 62.100 -0.019 0.000 1.142 126 T CB -1.300 67.574 68.868 0.010 0.000 0.866 126 T HN 0.455 nan 8.240 nan 0.000 0.444 127 G N 1.538 110.313 108.800 -0.042 0.000 2.404 127 G HA2 -0.018 3.943 3.960 0.002 0.000 0.215 127 G HA3 -0.018 3.943 3.960 0.002 0.000 0.215 127 G C 1.569 176.478 174.900 0.015 0.000 1.174 127 G CA 0.701 45.804 45.100 0.006 0.000 0.780 127 G HN 0.556 nan 8.290 nan 0.000 0.537 128 I N 1.002 121.502 120.570 -0.117 0.000 2.208 128 I HA -0.202 3.969 4.170 0.002 0.000 0.245 128 I C 2.990 179.015 176.117 -0.152 0.000 1.097 128 I CA 1.574 62.771 61.300 -0.172 0.000 1.363 128 I CB -0.526 37.225 38.000 -0.414 0.000 1.051 128 I HN 0.101 nan 8.210 nan 0.000 0.413 129 T N 0.650 115.109 114.554 -0.158 0.000 2.746 129 T HA -0.160 4.191 4.350 0.002 0.000 0.267 129 T C 2.038 176.660 174.700 -0.130 0.000 1.039 129 T CA 1.489 63.509 62.100 -0.134 0.000 1.142 129 T CB -0.317 68.505 68.868 -0.076 0.000 0.866 129 T HN 0.496 nan 8.240 nan 0.000 0.444 130 A N 0.247 123.012 122.820 -0.093 0.000 1.898 130 A HA -0.025 4.296 4.320 0.002 0.000 0.216 130 A C 2.045 179.449 177.584 -0.300 0.000 1.181 130 A CA 1.164 53.089 52.037 -0.186 0.000 0.620 130 A CB -0.952 17.978 19.000 -0.116 0.000 0.819 130 A HN 0.512 nan 8.150 nan 0.000 0.442 131 Y N 0.403 120.490 120.300 -0.355 0.000 2.224 131 Y HA -0.160 4.390 4.550 0.001 0.000 0.289 131 Y C 2.497 178.103 175.900 -0.489 0.000 1.146 131 Y CA 1.701 59.513 58.100 -0.479 0.000 1.182 131 Y CB -0.260 37.599 38.460 -1.002 0.000 0.983 131 Y HN 0.430 nan 8.280 nan 0.000 0.524 132 E N -0.904 119.165 120.200 -0.219 0.000 2.077 132 E HA -0.168 4.183 4.350 0.002 0.000 0.193 132 E C 2.042 178.454 176.600 -0.313 0.000 0.989 132 E CA 1.742 58.069 56.400 -0.122 0.000 0.800 132 E CB -0.202 29.474 29.700 -0.040 0.000 0.746 132 E HN 0.427 nan 8.360 nan 0.000 0.452 133 T N 1.617 115.878 114.554 -0.488 0.000 2.708 133 T HA -0.120 4.231 4.350 0.002 0.000 0.266 133 T C 2.021 176.151 174.700 -0.950 0.000 1.037 133 T CA 0.909 62.498 62.100 -0.851 0.000 1.146 133 T CB -0.160 67.992 68.868 -1.193 0.000 0.865 133 T HN 0.074 nan 8.240 nan 0.000 0.435 134 L N -0.869 119.891 121.223 -0.772 0.000 2.044 134 L HA 0.085 4.426 4.340 0.002 0.000 0.205 134 L C 2.244 178.625 176.870 -0.816 0.000 1.075 134 L CA 1.293 55.642 54.840 -0.818 0.000 0.747 134 L CB -0.461 40.965 42.059 -1.055 0.000 0.903 134 L HN 0.192 nan 8.230 nan 0.000 0.435 135 F N -0.493 119.214 119.950 -0.404 0.000 2.317 135 F HA -0.036 4.492 4.527 0.002 0.000 0.290 135 F C 2.311 178.016 175.800 -0.159 0.000 1.075 135 F CA 0.644 58.487 58.000 -0.262 0.000 1.380 135 F CB -0.269 38.590 39.000 -0.234 0.000 1.093 135 F HN 0.008 nan 8.300 nan 0.000 0.524 136 D N -0.072 120.329 120.400 0.002 0.000 2.149 136 D HA -0.042 4.599 4.640 0.002 0.000 0.206 136 D C 2.466 178.708 176.300 -0.096 0.000 0.967 136 D CA 1.197 55.202 54.000 0.008 0.000 0.848 136 D CB -0.348 40.484 40.800 0.053 0.000 0.998 136 D HN 0.056 nan 8.370 nan 0.000 0.474 137 V N 1.054 120.799 119.914 -0.280 0.000 2.239 137 V HA -0.175 3.946 4.120 0.002 0.000 0.242 137 V C 2.221 178.079 176.094 -0.393 0.000 1.038 137 V CA 1.292 63.357 62.300 -0.391 0.000 1.002 137 V CB -0.539 30.846 31.823 -0.730 0.000 0.641 137 V HN 0.015 nan 8.190 nan 0.000 0.449 138 F N 0.980 120.596 119.950 -0.557 0.000 2.367 138 F HA 0.300 4.827 4.527 0.001 0.000 0.298 138 F C 1.987 177.546 175.800 -0.401 0.000 1.094 138 F CA 0.652 58.242 58.000 -0.685 0.000 1.409 138 F CB -1.098 37.183 39.000 -1.198 0.000 1.064 138 F HN 0.352 nan 8.300 nan 0.000 0.528 139 G N 1.513 110.229 108.800 -0.139 0.000 2.212 139 G HA2 -0.286 3.675 3.960 0.002 0.000 0.255 139 G HA3 -0.286 3.675 3.960 0.002 0.000 0.255 139 G C 0.387 175.260 174.900 -0.044 0.000 1.062 139 G CA 0.233 45.314 45.100 -0.031 0.000 0.815 139 G HN 0.552 nan 8.290 nan 0.000 0.497 140 I N -1.630 118.820 120.570 -0.200 0.000 3.004 140 I HA 0.690 4.861 4.170 0.002 0.000 0.287 140 I C 0.814 176.956 176.117 0.041 0.000 1.144 140 I CA -0.145 61.069 61.300 -0.144 0.000 1.353 140 I CB 1.087 38.879 38.000 -0.347 0.000 1.417 140 I HN 0.197 nan 8.210 nan 0.000 0.602 141 S N 2.067 117.835 115.700 0.113 0.000 2.584 141 S HA 0.311 4.782 4.470 0.002 0.000 0.273 141 S C 0.989 175.795 174.600 0.343 0.000 1.311 141 S CA -0.625 57.694 58.200 0.198 0.000 1.034 141 S CB 0.920 64.213 63.200 0.155 0.000 0.939 141 S HN 0.727 nan 8.310 nan 0.000 0.513 142 R N 1.967 122.652 120.500 0.307 0.000 2.280 142 R HA 0.113 4.454 4.340 0.002 0.000 0.207 142 R C -0.093 176.453 176.300 0.409 0.000 1.043 142 R CA 0.476 56.790 56.100 0.355 0.000 1.006 142 R CB -0.168 30.215 30.300 0.139 0.000 0.885 142 R HN 0.457 nan 8.270 nan 0.000 0.467 143 N N 1.550 120.407 118.700 0.262 0.000 2.420 143 N HA 0.071 4.812 4.740 0.002 0.000 0.249 143 N C 0.309 175.924 175.510 0.175 0.000 1.033 143 N CA -0.000 53.159 53.050 0.182 0.000 0.944 143 N CB 1.319 39.875 38.487 0.115 0.000 1.113 143 N HN 0.078 nan 8.380 nan 0.000 0.502 144 R N 1.876 122.459 120.500 0.139 0.000 2.117 144 R HA -0.126 4.215 4.340 0.002 0.000 0.243 144 R C 0.654 176.996 176.300 0.071 0.000 1.143 144 R CA 1.393 57.551 56.100 0.097 0.000 0.968 144 R CB 0.175 30.479 30.300 0.007 0.000 0.863 144 R HN 0.458 nan 8.270 nan 0.000 0.444 145 N N 0.505 119.238 118.700 0.055 0.000 2.396 145 N HA -0.106 4.635 4.740 0.002 0.000 0.180 145 N C 0.878 176.416 175.510 0.048 0.000 1.028 145 N CA 0.913 53.987 53.050 0.040 0.000 0.893 145 N CB 0.065 38.569 38.487 0.028 0.000 0.967 145 N HN 0.408 nan 8.380 nan 0.000 0.440 146 E N 0.025 120.265 120.200 0.068 0.000 2.481 146 E HA 0.079 4.430 4.350 0.002 0.000 0.195 146 E C 0.302 176.945 176.600 0.071 0.000 1.047 146 E CA 0.201 56.642 56.400 0.068 0.000 0.867 146 E CB 0.088 29.837 29.700 0.081 0.000 0.858 146 E HN 0.298 nan 8.360 nan 0.000 0.513 147 N N 1.387 120.133 118.700 0.078 0.000 2.230 147 N HA -0.044 4.697 4.740 0.002 0.000 0.202 147 N C 0.253 175.791 175.510 0.046 0.000 1.119 147 N CA 0.144 53.238 53.050 0.074 0.000 0.851 147 N CB 0.336 38.877 38.487 0.092 0.000 0.990 147 N HN 0.163 nan 8.380 nan 0.000 0.497 148 E N 0.862 121.083 120.200 0.033 0.000 2.529 148 E HA 0.005 4.357 4.350 0.002 0.000 0.259 148 E C 0.910 177.510 176.600 0.001 0.000 0.966 148 E CA 0.987 57.395 56.400 0.014 0.000 0.937 148 E CB 0.181 29.887 29.700 0.011 0.000 0.923 148 E HN 0.481 nan 8.360 nan 0.000 0.468 149 G N 4.425 113.217 108.800 -0.012 0.000 2.199 149 G HA2 -0.272 3.689 3.960 0.002 0.000 0.254 149 G HA3 -0.272 3.689 3.960 0.002 0.000 0.254 149 G C 0.108 174.979 174.900 -0.049 0.000 0.982 149 G CA 0.537 45.620 45.100 -0.029 0.000 0.632 149 G HN 0.526 nan 8.290 nan 0.000 0.529 150 K N 0.956 121.333 120.400 -0.038 0.000 2.218 150 K HA 0.535 4.856 4.320 0.002 0.000 0.276 150 K C -0.411 176.146 176.600 -0.072 0.000 1.022 150 K CA 0.111 56.354 56.287 -0.073 0.000 0.946 150 K CB 1.172 33.671 32.500 -0.002 0.000 1.000 150 K HN 0.108 nan 8.250 nan 0.000 0.468 151 T N 2.584 117.059 114.554 -0.133 0.000 2.841 151 T HA 0.351 4.702 4.350 0.002 0.000 0.283 151 T C -1.167 173.476 174.700 -0.094 0.000 1.000 151 T CA -0.704 61.338 62.100 -0.097 0.000 0.977 151 T CB 1.028 69.835 68.868 -0.103 0.000 0.979 151 T HN 0.302 nan 8.240 nan 0.000 0.446 152 L N 4.135 125.345 121.223 -0.021 0.000 2.322 152 L HA 0.799 5.140 4.340 0.002 0.000 0.281 152 L C -1.365 175.520 176.870 0.024 0.000 1.014 152 L CA -0.923 53.923 54.840 0.010 0.000 0.815 152 L CB 1.335 43.416 42.059 0.037 0.000 1.247 152 L HN 0.564 nan 8.230 nan 0.000 0.421 153 L N 6.303 127.556 121.223 0.050 0.000 2.296 153 L HA 0.613 4.954 4.340 0.002 0.000 0.286 153 L C -1.042 175.897 176.870 0.115 0.000 1.023 153 L CA -0.001 54.893 54.840 0.090 0.000 0.812 153 L CB 1.025 43.168 42.059 0.140 0.000 1.223 153 L HN 0.576 nan 8.230 nan 0.000 0.421 154 I N 6.606 127.232 120.570 0.093 0.000 2.330 154 I HA 0.329 4.500 4.170 0.002 0.000 0.289 154 I C -0.279 175.818 176.117 -0.032 0.000 1.001 154 I CA -0.458 60.884 61.300 0.069 0.000 1.193 154 I CB 1.227 39.281 38.000 0.090 0.000 1.345 154 I HN 0.516 nan 8.210 nan 0.000 0.461 155 I N 6.675 127.169 120.570 -0.126 0.000 2.396 155 I HA 0.086 4.257 4.170 0.002 0.000 0.289 155 I C 0.326 176.280 176.117 -0.272 0.000 1.056 155 I CA 0.069 61.220 61.300 -0.249 0.000 1.365 155 I CB 0.225 37.978 38.000 -0.412 0.000 1.407 155 I HN 0.739 nan 8.210 nan 0.000 0.509 156 N N 4.879 123.450 118.700 -0.215 0.000 2.681 156 N HA -0.127 4.614 4.740 0.002 0.000 0.265 156 N C 0.746 176.227 175.510 -0.049 0.000 1.157 156 N CA 0.747 53.715 53.050 -0.135 0.000 0.674 156 N CB -0.727 37.648 38.487 -0.186 0.000 0.887 156 N HN 0.868 nan 8.380 nan 0.000 0.557 157 G N 0.382 109.200 108.800 0.030 0.000 2.509 157 G HA2 0.101 4.062 3.960 0.002 0.000 0.218 157 G HA3 0.101 4.062 3.960 0.002 0.000 0.218 157 G C 1.272 176.251 174.900 0.131 0.000 1.124 157 G CA 0.865 46.001 45.100 0.061 0.000 0.776 157 G HN 0.816 nan 8.290 nan 0.000 0.547 158 A N 0.238 123.145 122.820 0.145 0.000 2.178 158 A HA 0.535 4.856 4.320 0.002 0.000 0.211 158 A C 1.674 179.312 177.584 0.091 0.000 1.157 158 A CA 0.759 52.940 52.037 0.240 0.000 0.780 158 A CB -0.217 18.866 19.000 0.140 0.000 0.828 158 A HN 0.483 nan 8.150 nan 0.000 0.476 159 G N -1.514 107.296 108.800 0.017 0.000 2.684 159 G HA2 0.369 4.331 3.960 0.002 0.000 0.255 159 G HA3 0.369 4.331 3.960 0.002 0.000 0.255 159 G C 1.137 176.055 174.900 0.030 0.000 1.219 159 G CA 0.020 45.098 45.100 -0.036 0.000 0.901 159 G HN 0.404 nan 8.290 nan 0.000 0.548 160 G N -1.190 107.612 108.800 0.003 0.000 2.459 160 G HA2 -0.191 3.770 3.960 0.002 0.000 0.217 160 G HA3 -0.191 3.770 3.960 0.002 0.000 0.217 160 G C 1.668 176.601 174.900 0.054 0.000 1.183 160 G CA 1.493 46.617 45.100 0.040 0.000 0.776 160 G HN 0.476 nan 8.290 nan 0.000 0.552 161 V N 1.512 121.446 119.914 0.033 0.000 2.379 161 V HA -0.006 4.115 4.120 0.002 0.000 0.245 161 V C 3.173 179.319 176.094 0.088 0.000 1.044 161 V CA 1.806 64.145 62.300 0.064 0.000 1.036 161 V CB -1.099 30.776 31.823 0.086 0.000 0.664 161 V HN 0.448 nan 8.190 nan 0.000 0.453 162 G N -0.063 108.759 108.800 0.035 0.000 2.469 162 G HA2 -0.285 3.676 3.960 0.002 0.000 0.219 162 G HA3 -0.285 3.676 3.960 0.002 0.000 0.219 162 G C 1.833 176.778 174.900 0.075 0.000 1.150 162 G CA 1.440 46.567 45.100 0.045 0.000 0.763 162 G HN 0.520 nan 8.290 nan 0.000 0.561 163 S N 0.280 116.047 115.700 0.112 0.000 2.348 163 S HA -0.112 4.359 4.470 0.002 0.000 0.221 163 S C 2.205 176.810 174.600 0.010 0.000 1.033 163 S CA 1.160 59.430 58.200 0.118 0.000 1.010 163 S CB -0.224 63.170 63.200 0.323 0.000 0.891 163 S HN 0.306 nan 8.310 nan 0.000 0.442 164 I N 1.715 122.288 120.570 0.005 0.000 2.500 164 I HA 0.039 4.210 4.170 0.002 0.000 0.252 164 I C 2.194 178.231 176.117 -0.134 0.000 1.142 164 I CA 0.751 61.996 61.300 -0.091 0.000 1.451 164 I CB -0.629 37.322 38.000 -0.082 0.000 1.093 164 I HN 0.193 nan 8.210 nan 0.000 0.430 165 A N -0.679 122.112 122.820 -0.047 0.000 1.933 165 A HA -0.194 4.127 4.320 0.002 0.000 0.218 165 A C 2.314 179.856 177.584 -0.069 0.000 1.175 165 A CA 2.314 54.313 52.037 -0.063 0.000 0.628 165 A CB -1.347 17.711 19.000 0.098 0.000 0.814 165 A HN 0.449 nan 8.150 nan 0.000 0.444 166 T N 0.343 114.878 114.554 -0.031 0.000 2.684 166 T HA -0.207 4.144 4.350 0.002 0.000 0.267 166 T C 2.057 176.724 174.700 -0.054 0.000 1.036 166 T CA 1.851 63.931 62.100 -0.033 0.000 1.148 166 T CB -0.303 68.545 68.868 -0.034 0.000 0.863 166 T HN 0.670 nan 8.240 nan 0.000 0.436 167 Q N 0.137 119.880 119.800 -0.095 0.000 2.084 167 Q HA -0.004 4.337 4.340 0.002 0.000 0.202 167 Q C 2.391 178.384 176.000 -0.010 0.000 0.978 167 Q CA 1.188 56.949 55.803 -0.070 0.000 0.844 167 Q CB -0.391 28.257 28.738 -0.150 0.000 0.898 167 Q HN 0.514 nan 8.270 nan 0.000 0.426 168 I N 0.911 121.379 120.570 -0.169 0.000 2.202 168 I HA -0.252 3.919 4.170 0.002 0.000 0.242 168 I C 2.489 178.658 176.117 0.086 0.000 1.091 168 I CA 1.045 62.322 61.300 -0.038 0.000 1.368 168 I CB -0.428 37.361 38.000 -0.351 0.000 1.058 168 I HN 0.133 nan 8.210 nan 0.000 0.410 169 A N 0.523 123.313 122.820 -0.051 0.000 1.940 169 A HA -0.200 4.121 4.320 0.002 0.000 0.219 169 A C 2.289 179.901 177.584 0.047 0.000 1.176 169 A CA 1.532 53.546 52.037 -0.039 0.000 0.631 169 A CB -0.347 18.612 19.000 -0.069 0.000 0.814 169 A HN 0.182 nan 8.150 nan 0.000 0.446 170 K N -0.076 120.352 120.400 0.047 0.000 2.026 170 K HA -0.020 4.302 4.320 0.002 0.000 0.208 170 K C 2.241 178.878 176.600 0.063 0.000 1.048 170 K CA 1.404 57.718 56.287 0.044 0.000 0.929 170 K CB -0.972 31.546 32.500 0.030 0.000 0.713 170 K HN 0.446 nan 8.250 nan 0.000 0.439 171 A N -0.104 122.789 122.820 0.121 0.000 1.972 171 A HA -0.153 4.168 4.320 0.002 0.000 0.219 171 A C 1.427 178.942 177.584 -0.115 0.000 1.169 171 A CA 1.196 53.253 52.037 0.033 0.000 0.635 171 A CB -0.560 18.520 19.000 0.134 0.000 0.810 171 A HN 0.324 nan 8.150 nan 0.000 0.446 172 Y N -0.833 119.505 120.300 0.064 0.000 2.532 172 Y HA 0.376 4.926 4.550 0.001 0.000 0.283 172 Y C 1.630 177.546 175.900 0.027 0.000 1.181 172 Y CA 0.324 58.463 58.100 0.065 0.000 1.256 172 Y CB 0.160 38.677 38.460 0.095 0.000 1.112 172 Y HN 0.433 nan 8.280 nan 0.000 0.521 173 G N -0.075 108.776 108.800 0.086 0.000 2.141 173 G HA2 -0.251 3.710 3.960 0.002 0.000 0.231 173 G HA3 -0.251 3.710 3.960 0.002 0.000 0.231 173 G C -0.319 174.605 174.900 0.039 0.000 0.984 173 G CA -0.355 44.775 45.100 0.048 0.000 0.660 173 G HN 0.139 nan 8.290 nan 0.000 0.525 174 L N 0.084 121.330 121.223 0.038 0.000 2.399 174 L HA 0.664 5.005 4.340 0.002 0.000 0.265 174 L C 1.116 177.986 176.870 0.000 0.000 1.089 174 L CA -0.858 53.994 54.840 0.019 0.000 0.802 174 L CB 0.997 43.067 42.059 0.018 0.000 1.180 174 L HN 0.283 nan 8.230 nan 0.000 0.454 175 R N 0.731 121.222 120.500 -0.015 0.000 2.340 175 R HA 0.563 4.904 4.340 0.002 0.000 0.300 175 R C -1.536 174.748 176.300 -0.026 0.000 1.069 175 R CA -0.394 55.689 56.100 -0.028 0.000 0.984 175 R CB 0.754 31.026 30.300 -0.048 0.000 1.003 175 R HN 0.442 nan 8.270 nan 0.000 0.459 176 V N 7.048 126.948 119.914 -0.024 0.000 2.409 176 V HA 0.364 4.485 4.120 0.002 0.000 0.291 176 V C -0.046 176.036 176.094 -0.020 0.000 1.020 176 V CA -0.663 61.629 62.300 -0.014 0.000 0.848 176 V CB 1.551 33.371 31.823 -0.006 0.000 0.990 176 V HN 0.697 nan 8.190 nan 0.000 0.430 177 I N 5.118 125.680 120.570 -0.013 0.000 2.339 177 I HA 0.552 4.723 4.170 0.002 0.000 0.290 177 I C 0.572 176.705 176.117 0.026 0.000 0.994 177 I CA -0.079 61.214 61.300 -0.012 0.000 1.191 177 I CB 1.941 39.918 38.000 -0.039 0.000 1.343 177 I HN 0.753 nan 8.210 nan 0.000 0.458 178 T N 1.015 115.585 114.554 0.027 0.000 2.910 178 T HA 0.702 5.053 4.350 0.002 0.000 0.287 178 T C -0.160 174.579 174.700 0.065 0.000 1.050 178 T CA -0.745 61.382 62.100 0.045 0.000 1.011 178 T CB 1.991 70.884 68.868 0.042 0.000 1.195 178 T HN 0.584 nan 8.240 nan 0.000 0.540 179 T N -1.944 112.667 114.554 0.094 0.000 2.841 179 T HA 0.795 5.146 4.350 0.002 0.000 0.283 179 T C -0.662 174.172 174.700 0.224 0.000 1.000 179 T CA -0.707 61.497 62.100 0.173 0.000 0.977 179 T CB 1.158 70.195 68.868 0.281 0.000 0.979 179 T HN 1.464 nan 8.240 nan 0.000 0.446 180 A N 1.818 124.685 122.820 0.078 0.000 2.577 180 A HA 0.701 5.022 4.320 0.002 0.000 0.297 180 A C 0.229 177.714 177.584 -0.164 0.000 1.060 180 A CA -0.410 51.649 52.037 0.036 0.000 0.697 180 A CB 1.094 20.141 19.000 0.078 0.000 1.281 180 A HN 1.551 nan 8.150 nan 0.000 0.402 181 S N 0.452 116.024 115.700 -0.213 0.000 2.754 181 S HA 0.456 4.927 4.470 0.002 0.000 0.247 181 S C 0.163 174.711 174.600 -0.086 0.000 1.031 181 S CA -0.054 58.008 58.200 -0.229 0.000 1.014 181 S CB -0.333 62.644 63.200 -0.373 0.000 0.918 181 S HN 1.266 nan 8.310 nan 0.000 0.519 182 R N -0.396 120.080 120.500 -0.040 0.000 2.680 182 R HA 0.503 4.844 4.340 0.002 0.000 0.269 182 R C -0.565 175.736 176.300 0.002 0.000 1.026 182 R CA -0.802 55.289 56.100 -0.015 0.000 0.889 182 R CB 0.110 30.404 30.300 -0.010 0.000 1.241 182 R HN -0.156 nan 8.270 nan 0.000 0.463 183 N N 1.208 119.911 118.700 0.005 0.000 2.184 183 N HA -0.219 4.522 4.740 0.002 0.000 0.190 183 N C 0.561 176.091 175.510 0.032 0.000 1.011 183 N CA 2.133 55.193 53.050 0.016 0.000 0.867 183 N CB -0.067 38.428 38.487 0.012 0.000 0.993 183 N HN 0.608 nan 8.380 nan 0.000 0.433 184 E N -0.694 119.522 120.200 0.026 0.000 2.072 184 E HA -0.056 4.295 4.350 0.002 0.000 0.190 184 E C 2.114 178.758 176.600 0.074 0.000 0.982 184 E CA 1.520 57.941 56.400 0.037 0.000 0.803 184 E CB -0.592 29.106 29.700 -0.002 0.000 0.755 184 E HN 0.578 nan 8.360 nan 0.000 0.453 185 T N -1.086 113.503 114.554 0.057 0.000 2.985 185 T HA 0.046 4.397 4.350 0.002 0.000 0.266 185 T C 2.008 176.794 174.700 0.142 0.000 1.076 185 T CA 0.433 62.594 62.100 0.101 0.000 1.135 185 T CB -0.281 68.625 68.868 0.064 0.000 0.890 185 T HN 0.019 nan 8.240 nan 0.000 0.480 186 I N 1.315 121.937 120.570 0.086 0.000 2.202 186 I HA -0.101 4.070 4.170 0.002 0.000 0.242 186 I C 2.890 179.056 176.117 0.080 0.000 1.091 186 I CA 1.217 62.557 61.300 0.067 0.000 1.368 186 I CB -0.300 37.718 38.000 0.030 0.000 1.058 186 I HN 0.133 nan 8.210 nan 0.000 0.410 187 E N 0.246 120.502 120.200 0.092 0.000 2.110 187 E HA -0.253 4.098 4.350 0.002 0.000 0.193 187 E C 1.750 178.425 176.600 0.126 0.000 0.988 187 E CA 1.174 57.628 56.400 0.091 0.000 0.804 187 E CB -0.433 29.321 29.700 0.090 0.000 0.745 187 E HN 0.650 nan 8.360 nan 0.000 0.458 188 W N 1.403 122.701 121.300 -0.005 0.000 2.378 188 W HA -0.183 4.478 4.660 0.002 0.000 0.313 188 W C 2.143 178.660 176.519 -0.002 0.000 1.197 188 W CA 1.928 59.271 57.345 -0.004 0.000 1.304 188 W CB -0.403 29.052 29.460 -0.008 0.000 1.148 188 W HN 0.049 nan 8.180 nan 0.000 0.494 189 T N 1.120 115.738 114.554 0.107 0.000 2.833 189 T HA -0.185 4.166 4.350 0.002 0.000 0.269 189 T C 1.824 176.472 174.700 -0.086 0.000 1.054 189 T CA 1.987 64.075 62.100 -0.021 0.000 1.135 189 T CB -0.149 68.763 68.868 0.074 0.000 0.869 189 T HN 0.128 nan 8.240 nan 0.000 0.466 190 K N 0.522 120.894 120.400 -0.047 0.000 2.057 190 K HA -0.048 4.273 4.320 0.002 0.000 0.207 190 K C 2.432 178.966 176.600 -0.111 0.000 1.049 190 K CA 1.134 57.385 56.287 -0.059 0.000 0.931 190 K CB -0.140 32.343 32.500 -0.027 0.000 0.714 190 K HN 0.273 nan 8.250 nan 0.000 0.440 191 K N 0.477 120.778 120.400 -0.164 0.000 2.152 191 K HA -0.105 4.216 4.320 0.002 0.000 0.206 191 K C 1.837 178.254 176.600 -0.306 0.000 1.048 191 K CA 1.067 57.215 56.287 -0.232 0.000 0.933 191 K CB 0.131 32.458 32.500 -0.288 0.000 0.721 191 K HN 0.036 nan 8.250 nan 0.000 0.447 192 M N -0.780 118.588 119.600 -0.386 0.000 2.557 192 M HA 0.042 4.523 4.480 0.002 0.000 0.259 192 M C 1.233 177.434 176.300 -0.164 0.000 1.086 192 M CA 1.281 56.384 55.300 -0.327 0.000 1.096 192 M CB 0.108 32.498 32.600 -0.350 0.000 1.424 192 M HN 0.487 nan 8.290 nan 0.000 0.488 193 G N -0.174 108.551 108.800 -0.125 0.000 2.159 193 G HA2 -0.062 3.899 3.960 0.002 0.000 0.170 193 G HA3 -0.062 3.899 3.960 0.002 0.000 0.170 193 G C 0.281 175.150 174.900 -0.052 0.000 1.007 193 G CA -0.047 45.010 45.100 -0.071 0.000 0.672 193 G HN 0.745 nan 8.290 nan 0.000 0.507 194 A N 0.315 123.102 122.820 -0.054 0.000 2.540 194 A HA 0.482 4.803 4.320 0.002 0.000 0.239 194 A C 1.221 178.785 177.584 -0.034 0.000 1.061 194 A CA 1.056 53.072 52.037 -0.034 0.000 0.758 194 A CB 0.284 19.270 19.000 -0.023 0.000 0.991 194 A HN 0.241 nan 8.150 nan 0.000 0.502 195 D N 0.924 121.304 120.400 -0.033 0.000 2.216 195 D HA 0.122 4.763 4.640 0.002 0.000 0.208 195 D C 0.232 176.507 176.300 -0.042 0.000 0.960 195 D CA 1.357 55.334 54.000 -0.038 0.000 0.861 195 D CB 0.203 40.977 40.800 -0.042 0.000 0.985 195 D HN 0.564 nan 8.370 nan 0.000 0.493 196 I N 0.920 121.463 120.570 -0.044 0.000 2.569 196 I HA 0.195 4.366 4.170 0.002 0.000 0.290 196 I C -0.974 175.127 176.117 -0.026 0.000 1.088 196 I CA -0.802 60.469 61.300 -0.047 0.000 1.047 196 I CB 3.195 41.145 38.000 -0.082 0.000 1.237 196 I HN -0.397 nan 8.210 nan 0.000 0.421 197 V N 6.623 126.528 119.914 -0.015 0.000 2.409 197 V HA 0.501 4.622 4.120 0.002 0.000 0.291 197 V C 0.005 176.104 176.094 0.009 0.000 1.020 197 V CA -0.463 61.839 62.300 0.004 0.000 0.848 197 V CB 1.642 33.469 31.823 0.008 0.000 0.990 197 V HN 0.477 nan 8.190 nan 0.000 0.430 198 L N 3.144 124.386 121.223 0.031 0.000 2.331 198 L HA 0.644 4.985 4.340 0.002 0.000 0.268 198 L C -0.003 176.880 176.870 0.021 0.000 1.015 198 L CA -0.787 54.080 54.840 0.046 0.000 0.807 198 L CB 1.491 43.613 42.059 0.106 0.000 1.293 198 L HN 0.516 nan 8.230 nan 0.000 0.451 199 N N -0.036 118.669 118.700 0.007 0.000 2.469 199 N HA 0.124 4.865 4.740 0.002 0.000 0.253 199 N C 0.678 176.168 175.510 -0.032 0.000 0.970 199 N CA -0.396 52.606 53.050 -0.080 0.000 0.940 199 N CB 0.656 39.108 38.487 -0.058 0.000 1.128 199 N HN 0.612 nan 8.380 nan 0.000 0.503 200 H N 2.229 121.342 119.070 0.072 0.000 2.546 200 H HA 0.085 4.642 4.556 0.001 0.000 0.277 200 H C 0.063 175.511 175.328 0.199 0.000 1.004 200 H CA 0.523 56.642 56.048 0.119 0.000 1.231 200 H CB 0.477 30.254 29.762 0.025 0.000 1.382 200 H HN 0.454 nan 8.280 nan 0.000 0.580 201 K N 0.912 121.372 120.400 0.100 0.000 2.459 201 K HA 0.081 4.402 4.320 0.002 0.000 0.193 201 K C 0.039 176.693 176.600 0.089 0.000 1.030 201 K CA 0.335 56.699 56.287 0.128 0.000 1.026 201 K CB 0.462 32.997 32.500 0.059 0.000 0.809 201 K HN 0.516 nan 8.250 nan 0.000 0.504 202 E N 0.598 120.845 120.200 0.078 0.000 2.320 202 E HA 0.145 4.496 4.350 0.002 0.000 0.264 202 E C -0.942 175.708 176.600 0.084 0.000 0.923 202 E CA -0.759 55.680 56.400 0.065 0.000 0.796 202 E CB 1.672 31.397 29.700 0.041 0.000 1.262 202 E HN -0.132 nan 8.360 nan 0.000 0.428 203 S N 1.272 117.010 115.700 0.064 0.000 2.885 203 S HA -0.084 4.387 4.470 0.002 0.000 0.334 203 S C 0.956 175.599 174.600 0.071 0.000 1.224 203 S CA -0.015 58.220 58.200 0.059 0.000 1.080 203 S CB -0.130 63.093 63.200 0.037 0.000 0.801 203 S HN 0.513 nan 8.310 nan 0.000 0.510 204 L N 4.871 126.136 121.223 0.069 0.000 2.072 204 L HA -0.039 4.302 4.340 0.002 0.000 0.205 204 L C 2.374 179.248 176.870 0.007 0.000 1.079 204 L CA 0.806 55.686 54.840 0.067 0.000 0.752 204 L CB -0.464 41.616 42.059 0.035 0.000 0.906 204 L HN 0.681 nan 8.230 nan 0.000 0.436 205 L N -0.147 121.017 121.223 -0.098 0.000 2.083 205 L HA -0.200 4.141 4.340 0.002 0.000 0.209 205 L C 1.998 178.893 176.870 0.042 0.000 1.083 205 L CA 1.808 56.566 54.840 -0.138 0.000 0.752 205 L CB -0.774 41.205 42.059 -0.132 0.000 0.899 205 L HN 0.246 nan 8.230 nan 0.000 0.433 206 N N -1.073 117.657 118.700 0.049 0.000 2.069 206 N HA -0.250 4.491 4.740 0.002 0.000 0.191 206 N C 1.726 177.300 175.510 0.108 0.000 1.031 206 N CA 1.602 54.693 53.050 0.068 0.000 0.852 206 N CB -0.089 38.428 38.487 0.050 0.000 1.018 206 N HN 0.580 nan 8.380 nan 0.000 0.423 207 Q N -0.116 119.770 119.800 0.143 0.000 2.084 207 Q HA -0.125 4.216 4.340 0.002 0.000 0.202 207 Q C 1.639 177.766 176.000 0.212 0.000 0.978 207 Q CA 1.123 57.021 55.803 0.158 0.000 0.844 207 Q CB -0.130 28.703 28.738 0.159 0.000 0.898 207 Q HN 0.332 nan 8.270 nan 0.000 0.426 208 F N 1.428 121.381 119.950 0.004 0.000 2.095 208 F HA -0.213 4.314 4.527 0.001 0.000 0.298 208 F C 2.115 177.913 175.800 -0.004 0.000 1.104 208 F CA 1.365 59.364 58.000 -0.002 0.000 1.232 208 F CB -0.284 38.714 39.000 -0.003 0.000 0.987 208 F HN -0.028 nan 8.300 nan 0.000 0.475 209 K N -0.725 119.797 120.400 0.204 0.000 2.025 209 K HA -0.128 4.193 4.320 0.002 0.000 0.207 209 K C 2.003 178.640 176.600 0.061 0.000 1.049 209 K CA 1.901 58.251 56.287 0.105 0.000 0.933 209 K CB -0.708 31.838 32.500 0.077 0.000 0.714 209 K HN 0.154 nan 8.250 nan 0.000 0.438 210 T N 1.763 116.352 114.554 0.058 0.000 2.737 210 T HA -0.178 4.173 4.350 0.002 0.000 0.269 210 T C 1.544 176.251 174.700 0.013 0.000 1.040 210 T CA 1.441 63.560 62.100 0.032 0.000 1.142 210 T CB -0.095 68.793 68.868 0.033 0.000 0.861 210 T HN 0.339 nan 8.240 nan 0.000 0.456 211 Q N -0.208 119.594 119.800 0.004 0.000 2.282 211 Q HA 0.352 4.693 4.340 0.002 0.000 0.206 211 Q C 1.338 177.309 176.000 -0.049 0.000 0.878 211 Q CA 0.182 55.966 55.803 -0.031 0.000 0.944 211 Q CB 0.752 29.458 28.738 -0.054 0.000 1.100 211 Q HN 0.548 nan 8.270 nan 0.000 0.509 212 G N 2.017 110.798 108.800 -0.030 0.000 2.198 212 G HA2 -0.266 3.695 3.960 0.002 0.000 0.257 212 G HA3 -0.266 3.695 3.960 0.002 0.000 0.257 212 G C -0.025 174.830 174.900 -0.076 0.000 1.042 212 G CA -0.110 44.969 45.100 -0.036 0.000 0.791 212 G HN 0.333 nan 8.290 nan 0.000 0.502 213 I N 0.955 121.446 120.570 -0.132 0.000 2.352 213 I HA 0.250 4.421 4.170 0.002 0.000 0.290 213 I C 0.891 176.930 176.117 -0.131 0.000 1.036 213 I CA -0.488 60.644 61.300 -0.279 0.000 1.336 213 I CB 0.764 38.327 38.000 -0.729 0.000 1.407 213 I HN 0.168 nan 8.210 nan 0.000 0.497 214 E N 5.833 125.981 120.200 -0.087 0.000 2.374 214 E HA 0.293 4.644 4.350 0.002 0.000 0.260 214 E C -0.452 176.210 176.600 0.104 0.000 1.101 214 E CA -0.706 55.703 56.400 0.016 0.000 0.907 214 E CB 0.978 30.666 29.700 -0.020 0.000 1.014 214 E HN 0.430 nan 8.360 nan 0.000 0.427 215 L N 1.956 123.267 121.223 0.147 0.000 2.543 215 L HA -0.050 4.291 4.340 0.002 0.000 0.285 215 L C 0.458 177.376 176.870 0.080 0.000 1.236 215 L CA -0.136 54.802 54.840 0.164 0.000 0.871 215 L CB -0.278 41.815 42.059 0.058 0.000 1.121 215 L HN 0.346 nan 8.230 nan 0.000 0.501 216 V N -0.621 119.352 119.914 0.099 0.000 2.863 216 V HA 0.228 4.349 4.120 0.002 0.000 0.307 216 V C 0.387 176.373 176.094 -0.180 0.000 1.061 216 V CA -0.478 61.805 62.300 -0.029 0.000 1.024 216 V CB 1.580 33.420 31.823 0.030 0.000 1.049 216 V HN 0.745 nan 8.190 nan 0.000 0.471 217 D N 0.636 120.811 120.400 -0.374 0.000 2.123 217 D HA 0.068 4.709 4.640 0.002 0.000 0.200 217 D C -0.507 175.286 176.300 -0.846 0.000 0.976 217 D CA 2.044 55.607 54.000 -0.729 0.000 0.831 217 D CB -0.141 39.937 40.800 -1.204 0.000 0.974 217 D HN 0.696 nan 8.370 nan 0.000 0.469 218 Y N -0.974 119.114 120.300 -0.353 0.000 2.492 218 Y HA 0.559 5.110 4.550 0.001 0.000 0.346 218 Y C -0.603 175.037 175.900 -0.433 0.000 0.997 218 Y CA -1.387 56.287 58.100 -0.709 0.000 1.025 218 Y CB 1.651 39.179 38.460 -1.554 0.000 1.263 218 Y HN -0.394 nan 8.280 nan 0.000 0.454 219 V N 3.606 123.455 119.914 -0.108 0.000 2.656 219 V HA 0.476 4.597 4.120 0.002 0.000 0.307 219 V C -1.452 174.844 176.094 0.337 0.000 1.051 219 V CA -0.867 61.493 62.300 0.101 0.000 0.893 219 V CB 2.242 34.120 31.823 0.093 0.000 0.999 219 V HN 0.577 nan 8.190 nan 0.000 0.426 220 F N 4.878 124.906 119.950 0.129 0.000 2.499 220 F HA 0.667 5.195 4.527 0.002 0.000 0.333 220 F C -0.393 175.421 175.800 0.023 0.000 1.138 220 F CA -1.397 56.686 58.000 0.139 0.000 0.945 220 F CB 1.228 40.335 39.000 0.178 0.000 1.181 220 F HN 0.636 nan 8.300 nan 0.000 0.435 221 C N 5.411 124.635 119.300 -0.126 0.000 2.319 221 C HA 0.633 5.094 4.460 0.002 0.000 0.335 221 C C 1.134 175.843 174.990 -0.468 0.000 1.274 221 C CA 0.469 59.322 59.018 -0.275 0.000 1.806 221 C CB 0.068 27.742 27.740 -0.109 0.000 2.329 221 C HN 1.009 nan 8.230 nan 0.000 0.524 222 T N 1.507 115.804 114.554 -0.428 0.000 3.040 222 T HA 0.352 4.703 4.350 0.002 0.000 0.266 222 T C -0.273 174.403 174.700 -0.040 0.000 1.005 222 T CA -0.064 61.835 62.100 -0.335 0.000 0.906 222 T CB -0.048 68.569 68.868 -0.418 0.000 1.082 222 T HN 0.606 nan 8.240 nan 0.000 0.531 223 F N 1.679 121.495 119.950 -0.225 0.000 2.665 223 F HA 0.525 5.054 4.527 0.004 0.000 0.308 223 F C -0.885 174.889 175.800 -0.043 0.000 1.112 223 F CA -1.237 56.682 58.000 -0.134 0.000 0.972 223 F CB 1.626 40.552 39.000 -0.123 0.000 1.295 223 F HN 0.029 nan 8.300 nan 0.000 0.440 224 N N 2.567 120.771 118.700 -0.828 0.000 2.667 224 N HA -0.196 4.545 4.740 0.002 0.000 0.263 224 N C 0.523 175.931 175.510 -0.171 0.000 1.038 224 N CA 1.141 53.851 53.050 -0.566 0.000 0.749 224 N CB -0.582 37.637 38.487 -0.446 0.000 0.892 224 N HN 0.800 nan 8.380 nan 0.000 0.546 225 T N -0.528 113.863 114.554 -0.272 0.000 2.833 225 T HA -0.137 4.214 4.350 0.002 0.000 0.269 225 T C 1.138 175.816 174.700 -0.038 0.000 1.054 225 T CA 1.667 63.636 62.100 -0.218 0.000 1.135 225 T CB -0.192 68.252 68.868 -0.706 0.000 0.869 225 T HN 0.479 nan 8.240 nan 0.000 0.466 226 D N 1.281 121.645 120.400 -0.060 0.000 2.133 226 D HA -0.123 4.518 4.640 0.002 0.000 0.195 226 D C 1.902 178.222 176.300 0.033 0.000 0.997 226 D CA 0.973 55.044 54.000 0.118 0.000 0.840 226 D CB -0.321 40.508 40.800 0.047 0.000 0.947 226 D HN 0.328 nan 8.370 nan 0.000 0.452 227 M N -0.707 118.817 119.600 -0.128 0.000 2.279 227 M HA -0.171 4.310 4.480 0.002 0.000 0.264 227 M C 0.557 176.602 176.300 -0.425 0.000 1.062 227 M CA 1.512 56.608 55.300 -0.340 0.000 1.099 227 M CB 0.151 32.405 32.600 -0.576 0.000 1.394 227 M HN 0.081 nan 8.290 nan 0.000 0.426 228 Y N -2.300 118.039 120.300 0.066 0.000 2.500 228 Y HA 0.090 4.641 4.550 0.001 0.000 0.246 228 Y C 1.403 177.392 175.900 0.149 0.000 1.146 228 Y CA -0.575 57.569 58.100 0.074 0.000 1.230 228 Y CB -0.576 37.898 38.460 0.023 0.000 1.214 228 Y HN 0.216 nan 8.280 nan 0.000 0.526 229 Y N 1.704 122.126 120.300 0.204 0.000 2.081 229 Y HA -0.327 4.224 4.550 0.001 0.000 0.280 229 Y C 1.813 177.798 175.900 0.142 0.000 1.163 229 Y CA 2.238 60.472 58.100 0.222 0.000 1.135 229 Y CB -0.188 38.407 38.460 0.225 0.000 0.970 229 Y HN 0.059 nan 8.280 nan 0.000 0.498 230 D N -0.074 120.401 120.400 0.125 0.000 2.144 230 D HA -0.172 4.469 4.640 0.002 0.000 0.200 230 D C 1.809 178.094 176.300 -0.026 0.000 0.978 230 D CA 1.494 55.486 54.000 -0.012 0.000 0.833 230 D CB -0.367 40.458 40.800 0.043 0.000 0.961 230 D HN 0.505 nan 8.370 nan 0.000 0.470 231 D N 0.296 120.724 120.400 0.046 0.000 2.097 231 D HA -0.120 4.521 4.640 0.002 0.000 0.195 231 D C 2.216 178.507 176.300 -0.015 0.000 0.989 231 D CA 0.693 54.714 54.000 0.034 0.000 0.827 231 D CB -0.151 40.745 40.800 0.159 0.000 0.966 231 D HN 0.250 nan 8.370 nan 0.000 0.456 232 M N 0.282 119.902 119.600 0.032 0.000 2.108 232 M HA -0.155 4.326 4.480 0.002 0.000 0.261 232 M C 2.377 178.654 176.300 -0.038 0.000 1.066 232 M CA 1.159 56.471 55.300 0.019 0.000 1.107 232 M CB -0.211 32.450 32.600 0.102 0.000 1.356 232 M HN 0.003 nan 8.290 nan 0.000 0.406 233 I N -0.474 120.037 120.570 -0.099 0.000 2.315 233 I HA -0.297 3.874 4.170 0.002 0.000 0.248 233 I C 2.588 178.650 176.117 -0.091 0.000 1.117 233 I CA 1.280 62.511 61.300 -0.114 0.000 1.404 233 I CB -0.417 37.463 38.000 -0.200 0.000 1.071 233 I HN 0.409 nan 8.210 nan 0.000 0.419 234 Q N 0.971 120.710 119.800 -0.102 0.000 2.119 234 Q HA -0.141 4.200 4.340 0.002 0.000 0.201 234 Q C 2.199 178.102 176.000 -0.160 0.000 0.972 234 Q CA 1.296 57.030 55.803 -0.114 0.000 0.847 234 Q CB 0.139 28.808 28.738 -0.115 0.000 0.903 234 Q HN 0.527 nan 8.270 nan 0.000 0.433 235 L N -0.280 120.821 121.223 -0.203 0.000 2.375 235 L HA 0.156 4.497 4.340 0.002 0.000 0.215 235 L C 0.907 177.714 176.870 -0.104 0.000 1.108 235 L CA -0.296 54.355 54.840 -0.314 0.000 0.830 235 L CB 0.517 42.311 42.059 -0.440 0.000 0.959 235 L HN 0.040 nan 8.230 nan 0.000 0.457 236 V N 1.675 121.553 119.914 -0.061 0.000 2.732 236 V HA 0.105 4.226 4.120 0.002 0.000 0.297 236 V C 0.385 176.461 176.094 -0.031 0.000 1.060 236 V CA -0.746 61.536 62.300 -0.030 0.000 1.038 236 V CB 1.442 33.256 31.823 -0.014 0.000 1.003 236 V HN 0.305 nan 8.190 nan 0.000 0.481 237 K N 6.129 126.504 120.400 -0.042 0.000 2.219 237 K HA 0.395 4.716 4.320 0.002 0.000 0.258 237 K C -2.631 173.949 176.600 -0.033 0.000 1.008 237 K CA -1.293 54.970 56.287 -0.040 0.000 0.928 237 K CB 0.029 32.491 32.500 -0.064 0.000 0.983 237 K HN 0.380 nan 8.250 nan 0.000 0.484 238 P HA -0.042 nan 4.420 nan 0.000 0.265 238 P C -0.751 176.540 177.300 -0.015 0.000 1.193 238 P CA 0.196 63.285 63.100 -0.017 0.000 0.765 238 P CB 0.407 32.099 31.700 -0.014 0.000 0.823 239 R N -0.387 120.110 120.500 -0.006 0.000 3.989 239 R HA -0.143 4.198 4.340 0.002 0.000 0.377 239 R C 0.950 177.257 176.300 0.012 0.000 1.158 239 R CA 0.826 56.927 56.100 0.002 0.000 1.035 239 R CB -2.540 27.761 30.300 0.003 0.000 1.557 239 R HN 0.705 nan 8.270 nan 0.000 0.551 240 G N -0.553 108.251 108.800 0.008 0.000 2.508 240 G HA2 0.320 4.281 3.960 0.002 0.000 0.278 240 G HA3 0.320 4.281 3.960 0.002 0.000 0.278 240 G C -0.758 174.221 174.900 0.132 0.000 1.389 240 G CA -0.251 44.865 45.100 0.026 0.000 1.050 240 G HN 0.337 nan 8.290 nan 0.000 0.522 241 H N -1.235 117.879 119.070 0.072 0.000 2.782 241 H HA 0.494 5.052 4.556 0.002 0.000 0.347 241 H C -0.406 175.044 175.328 0.204 0.000 1.038 241 H CA -0.950 55.211 56.048 0.190 0.000 1.255 241 H CB 1.513 31.482 29.762 0.345 0.000 1.623 241 H HN 0.522 nan 8.280 nan 0.000 0.525 242 I N 2.001 122.868 120.570 0.494 0.000 2.693 242 I HA 0.932 5.103 4.170 0.002 0.000 0.303 242 I C -1.253 174.963 176.117 0.166 0.000 1.025 242 I CA -0.825 60.677 61.300 0.337 0.000 1.086 242 I CB 2.078 40.231 38.000 0.255 0.000 1.268 242 I HN 0.600 nan 8.210 nan 0.000 0.440 243 A N 3.078 125.944 122.820 0.077 0.000 2.609 243 A HA 0.815 5.136 4.320 0.002 0.000 0.291 243 A C -0.813 176.715 177.584 -0.093 0.000 1.096 243 A CA -0.552 51.334 52.037 -0.251 0.000 0.684 243 A CB 1.989 20.830 19.000 -0.264 0.000 1.282 243 A HN 0.830 nan 8.150 nan 0.000 0.412 244 T N -0.271 114.156 114.554 -0.213 0.000 2.906 244 T HA 0.611 4.963 4.350 0.002 0.000 0.295 244 T C 0.011 174.685 174.700 -0.042 0.000 1.075 244 T CA 0.091 62.118 62.100 -0.121 0.000 1.005 244 T CB 0.917 69.647 68.868 -0.230 0.000 1.136 244 T HN 1.168 nan 8.240 nan 0.000 0.498 245 I N 0.479 121.029 120.570 -0.033 0.000 4.147 245 I HA 0.552 4.723 4.170 0.002 0.000 0.329 245 I C -0.741 175.407 176.117 0.053 0.000 1.424 245 I CA -0.448 60.900 61.300 0.081 0.000 1.127 245 I CB 0.796 38.867 38.000 0.118 0.000 1.128 245 I HN 0.123 nan 8.210 nan 0.000 0.417 246 V N 2.427 122.300 119.914 -0.068 0.000 2.448 246 V HA 0.708 4.829 4.120 0.002 0.000 0.295 246 V C 0.848 176.874 176.094 -0.114 0.000 1.025 246 V CA -0.789 61.468 62.300 -0.072 0.000 0.859 246 V CB 1.452 33.178 31.823 -0.161 0.000 0.988 246 V HN 0.354 nan 8.190 nan 0.000 0.431 247 A N 4.468 127.313 122.820 0.041 0.000 2.483 247 A HA 0.533 4.854 4.320 0.002 0.000 0.238 247 A C -0.377 177.175 177.584 -0.053 0.000 1.070 247 A CA 0.148 52.256 52.037 0.118 0.000 0.770 247 A CB -0.078 18.990 19.000 0.113 0.000 1.008 247 A HN 0.604 nan 8.150 nan 0.000 0.497 248 F N 0.156 120.132 119.950 0.043 0.000 2.389 248 F HA 0.227 4.756 4.527 0.003 0.000 0.337 248 F C 1.608 177.376 175.800 -0.054 0.000 1.112 248 F CA 0.132 58.107 58.000 -0.042 0.000 1.192 248 F CB 0.915 39.870 39.000 -0.076 0.000 1.185 248 F HN 0.681 nan 8.300 nan 0.000 0.552 249 E N 0.797 121.062 120.200 0.107 0.000 2.230 249 E HA 0.022 4.373 4.350 0.002 0.000 0.192 249 E C -0.078 176.541 176.600 0.031 0.000 0.987 249 E CA 0.744 57.165 56.400 0.036 0.000 0.841 249 E CB 0.042 29.733 29.700 -0.015 0.000 0.783 249 E HN 0.537 nan 8.360 nan 0.000 0.481 250 N N 1.081 119.803 118.700 0.037 0.000 2.321 250 N HA 0.119 4.860 4.740 0.002 0.000 0.290 250 N C -0.869 174.552 175.510 -0.147 0.000 1.212 250 N CA -0.592 52.431 53.050 -0.045 0.000 0.767 250 N CB 1.656 40.106 38.487 -0.061 0.000 1.494 250 N HN -0.178 nan 8.380 nan 0.000 0.479 251 D N 1.296 121.590 120.400 -0.176 0.000 2.419 251 D HA 0.071 4.712 4.640 0.002 0.000 0.236 251 D C 0.180 176.253 176.300 -0.378 0.000 1.165 251 D CA 0.686 54.524 54.000 -0.270 0.000 0.882 251 D CB 0.700 41.390 40.800 -0.185 0.000 1.201 251 D HN 0.182 nan 8.370 nan 0.000 0.443 252 Q N 0.487 119.973 119.800 -0.524 0.000 2.528 252 Q HA 0.285 4.626 4.340 0.002 0.000 0.289 252 Q C -1.032 174.732 176.000 -0.395 0.000 1.091 252 Q CA -0.739 54.689 55.803 -0.625 0.000 0.797 252 Q CB 1.581 29.542 28.738 -1.296 0.000 1.466 252 Q HN 0.305 nan 8.270 nan 0.000 0.436 253 D N 1.352 121.601 120.400 -0.252 0.000 2.393 253 D HA 0.175 4.816 4.640 0.002 0.000 0.232 253 D C 0.727 177.027 176.300 0.000 0.000 1.192 253 D CA 0.005 53.955 54.000 -0.083 0.000 0.882 253 D CB 0.386 41.187 40.800 0.002 0.000 1.038 253 D HN 0.430 nan 8.370 nan 0.000 0.499 254 L N 3.142 124.334 121.223 -0.052 0.000 2.362 254 L HA -0.108 4.233 4.340 0.002 0.000 0.219 254 L C 1.595 178.482 176.870 0.030 0.000 1.134 254 L CA 0.350 55.191 54.840 0.001 0.000 0.807 254 L CB -0.176 41.858 42.059 -0.042 0.000 0.927 254 L HN 0.345 nan 8.230 nan 0.000 0.447 255 N N 0.476 119.185 118.700 0.015 0.000 2.453 255 N HA -0.103 4.638 4.740 0.002 0.000 0.183 255 N C 1.838 177.361 175.510 0.021 0.000 1.041 255 N CA 1.115 54.173 53.050 0.014 0.000 0.900 255 N CB -0.064 38.425 38.487 0.003 0.000 0.961 255 N HN 0.278 nan 8.380 nan 0.000 0.443 256 A N 0.595 123.441 122.820 0.044 0.000 2.125 256 A HA -0.022 4.299 4.320 0.002 0.000 0.219 256 A C 2.066 179.640 177.584 -0.017 0.000 1.156 256 A CA 0.675 52.724 52.037 0.021 0.000 0.671 256 A CB -0.479 18.555 19.000 0.058 0.000 0.794 256 A HN 0.242 nan 8.150 nan 0.000 0.459 257 L N -1.059 120.169 121.223 0.008 0.000 2.478 257 L HA -0.030 4.311 4.340 0.002 0.000 0.223 257 L C 2.309 179.185 176.870 0.010 0.000 1.140 257 L CA 1.078 55.923 54.840 0.009 0.000 0.842 257 L CB -0.281 41.810 42.059 0.054 0.000 0.953 257 L HN 0.447 nan 8.230 nan 0.000 0.452 258 K N 1.151 121.555 120.400 0.007 0.000 2.025 258 K HA -0.104 4.217 4.320 0.002 0.000 0.207 258 K C -0.388 176.212 176.600 0.000 0.000 1.049 258 K CA 1.072 57.362 56.287 0.006 0.000 0.933 258 K CB -0.615 31.887 32.500 0.005 0.000 0.714 258 K HN 0.105 nan 8.250 nan 0.000 0.438 259 P HA -0.136 nan 4.420 nan 0.000 0.216 259 P C 0.162 177.457 177.300 -0.007 0.000 1.150 259 P CA 1.524 64.620 63.100 -0.007 0.000 0.837 259 P CB 0.141 31.835 31.700 -0.011 0.000 0.786 260 K N -1.493 118.902 120.400 -0.009 0.000 2.387 260 K HA 0.199 4.520 4.320 0.002 0.000 0.198 260 K C 0.313 176.913 176.600 -0.002 0.000 1.022 260 K CA 0.056 56.338 56.287 -0.008 0.000 1.128 260 K CB 0.001 32.493 32.500 -0.013 0.000 0.853 260 K HN -0.159 nan 8.250 nan 0.000 0.523 261 S N 1.271 116.973 115.700 0.002 0.000 3.628 261 S HA -0.141 4.330 4.470 0.002 0.000 0.373 261 S C -0.016 174.589 174.600 0.009 0.000 0.968 261 S CA 0.030 58.234 58.200 0.006 0.000 1.215 261 S CB -1.418 61.785 63.200 0.004 0.000 0.912 261 S HN 0.247 nan 8.310 nan 0.000 0.495 262 L N 1.313 122.546 121.223 0.017 0.000 2.439 262 L HA 0.570 4.911 4.340 0.002 0.000 0.259 262 L C 0.791 177.677 176.870 0.027 0.000 1.129 262 L CA -0.699 54.157 54.840 0.028 0.000 0.803 262 L CB 1.401 43.489 42.059 0.049 0.000 1.161 262 L HN 0.259 nan 8.230 nan 0.000 0.462 263 S N 0.429 116.122 115.700 -0.011 0.000 2.501 263 S HA 0.584 5.055 4.470 0.002 0.000 0.301 263 S C -1.014 173.648 174.600 0.104 0.000 1.096 263 S CA -0.400 57.746 58.200 -0.089 0.000 1.063 263 S CB 1.521 64.396 63.200 -0.541 0.000 1.042 263 S HN 0.359 nan 8.310 nan 0.000 0.494 264 F N 1.850 121.844 119.950 0.073 0.000 2.518 264 F HA 0.613 5.141 4.527 0.001 0.000 0.323 264 F C -0.397 175.560 175.800 0.261 0.000 1.129 264 F CA -0.159 57.979 58.000 0.230 0.000 0.920 264 F CB 1.362 40.499 39.000 0.230 0.000 1.160 264 F HN 0.473 nan 8.300 nan 0.000 0.440 265 S N 3.876 119.400 115.700 -0.294 0.000 2.513 265 S HA 0.307 4.778 4.470 0.002 0.000 0.299 265 S C -1.512 172.955 174.600 -0.222 0.000 1.087 265 S CA -0.540 57.627 58.200 -0.054 0.000 1.012 265 S CB 1.209 64.451 63.200 0.068 0.000 1.044 265 S HN 0.756 nan 8.310 nan 0.000 0.485 266 H N 1.632 120.743 119.070 0.069 0.000 2.661 266 H HA 0.344 4.901 4.556 0.002 0.000 0.290 266 H C -0.334 175.053 175.328 0.099 0.000 1.082 266 H CA -0.557 55.577 56.048 0.144 0.000 1.234 266 H CB 0.431 30.362 29.762 0.281 0.000 1.387 266 H HN 0.489 nan 8.280 nan 0.000 0.476 267 E N 4.325 124.663 120.200 0.231 0.000 2.316 267 E HA 0.109 4.460 4.350 0.002 0.000 0.275 267 E C -1.695 175.099 176.600 0.324 0.000 1.029 267 E CA -0.236 56.264 56.400 0.167 0.000 0.871 267 E CB 0.313 30.021 29.700 0.013 0.000 1.022 267 E HN 0.386 nan 8.360 nan 0.000 0.418 268 F N 6.163 126.145 119.950 0.053 0.000 2.745 268 F HA 0.209 4.736 4.527 0.001 0.000 0.343 268 F C 0.305 176.086 175.800 -0.033 0.000 1.196 268 F CA -1.117 56.902 58.000 0.031 0.000 1.021 268 F CB 0.989 40.018 39.000 0.047 0.000 1.297 268 F HN 0.679 nan 8.300 nan 0.000 0.486 269 M N 2.224 121.555 119.600 -0.449 0.000 2.557 269 M HA 0.132 4.613 4.480 0.002 0.000 0.259 269 M C -0.079 175.845 176.300 -0.627 0.000 1.086 269 M CA 1.613 56.608 55.300 -0.508 0.000 1.096 269 M CB -0.412 31.831 32.600 -0.594 0.000 1.424 269 M HN 0.350 nan 8.290 nan 0.000 0.488 270 F N 1.003 120.453 119.950 -0.833 0.000 2.797 270 F HA 0.432 4.959 4.527 0.001 0.000 0.302 270 F C 2.397 177.913 175.800 -0.474 0.000 1.130 270 F CA 0.151 57.741 58.000 -0.684 0.000 1.387 270 F CB -0.825 37.670 39.000 -0.841 0.000 1.107 270 F HN 0.252 nan 8.300 nan 0.000 0.577 271 A N 0.587 123.245 122.820 -0.271 0.000 1.933 271 A HA -0.189 4.133 4.320 0.002 0.000 0.218 271 A C 2.422 180.000 177.584 -0.009 0.000 1.175 271 A CA 1.458 53.499 52.037 0.008 0.000 0.628 271 A CB -0.471 18.594 19.000 0.108 0.000 0.814 271 A HN 0.298 nan 8.150 nan 0.000 0.444 272 R N -0.472 119.988 120.500 -0.066 0.000 2.070 272 R HA -0.089 4.252 4.340 0.002 0.000 0.232 272 R C -0.531 175.700 176.300 -0.114 0.000 1.138 272 R CA 1.749 57.773 56.100 -0.127 0.000 0.936 272 R CB -1.288 28.843 30.300 -0.283 0.000 0.839 272 R HN 0.445 nan 8.270 nan 0.000 0.429 273 P HA -0.143 nan 4.420 nan 0.000 0.216 273 P C 1.373 178.676 177.300 0.005 0.000 1.153 273 P CA 1.343 64.422 63.100 -0.034 0.000 0.848 273 P CB -0.084 31.650 31.700 0.057 0.000 0.787 274 L N -0.359 120.884 121.223 0.033 0.000 2.079 274 L HA -0.119 4.222 4.340 0.002 0.000 0.210 274 L C 1.867 178.759 176.870 0.037 0.000 1.081 274 L CA 1.371 56.240 54.840 0.049 0.000 0.752 274 L CB -0.777 41.339 42.059 0.096 0.000 0.896 274 L HN 0.032 nan 8.230 nan 0.000 0.433 275 N N 0.015 118.731 118.700 0.026 0.000 2.276 275 N HA -0.023 4.718 4.740 0.002 0.000 0.212 275 N C -0.239 175.268 175.510 -0.005 0.000 1.127 275 N CA 0.038 53.099 53.050 0.018 0.000 0.834 275 N CB 0.483 38.987 38.487 0.027 0.000 1.014 275 N HN 0.217 nan 8.380 nan 0.000 0.491 276 Q N 0.583 120.373 119.800 -0.017 0.000 2.416 276 Q HA -0.151 4.190 4.340 0.002 0.000 0.319 276 Q C 0.114 176.086 176.000 -0.046 0.000 1.318 276 Q CA 0.814 56.596 55.803 -0.034 0.000 0.915 276 Q CB -2.428 26.296 28.738 -0.023 0.000 1.184 276 Q HN 0.542 nan 8.270 nan 0.000 0.444 277 T N -3.317 111.202 114.554 -0.058 0.000 2.900 277 T HA 0.158 4.509 4.350 0.002 0.000 0.307 277 T C 1.062 175.720 174.700 -0.070 0.000 1.065 277 T CA -0.180 61.886 62.100 -0.056 0.000 1.105 277 T CB 0.876 69.710 68.868 -0.057 0.000 0.979 277 T HN 0.014 nan 8.240 nan 0.000 0.544 278 D N 1.200 121.567 120.400 -0.055 0.000 2.190 278 D HA -0.100 4.542 4.640 0.002 0.000 0.200 278 D C 1.282 177.538 176.300 -0.073 0.000 0.992 278 D CA 1.554 55.519 54.000 -0.059 0.000 0.854 278 D CB -0.184 40.592 40.800 -0.041 0.000 0.936 278 D HN 0.902 nan 8.370 nan 0.000 0.462 279 D N -0.821 119.531 120.400 -0.079 0.000 2.525 279 D HA 0.039 4.680 4.640 0.002 0.000 0.229 279 D C 1.402 177.615 176.300 -0.143 0.000 1.202 279 D CA -0.172 53.772 54.000 -0.093 0.000 0.828 279 D CB -0.526 40.233 40.800 -0.068 0.000 1.008 279 D HN 0.105 nan 8.370 nan 0.000 0.493 280 M N -0.117 119.383 119.600 -0.166 0.000 2.260 280 M HA -0.120 4.362 4.480 0.002 0.000 0.261 280 M C 1.675 177.858 176.300 -0.196 0.000 1.066 280 M CA 0.832 55.982 55.300 -0.250 0.000 1.082 280 M CB -0.190 32.296 32.600 -0.191 0.000 1.388 280 M HN 0.127 nan 8.290 nan 0.000 0.419 281 I N 0.631 121.128 120.570 -0.121 0.000 2.530 281 I HA -0.277 3.894 4.170 0.002 0.000 0.257 281 I C 1.986 178.057 176.117 -0.077 0.000 1.179 281 I CA 1.534 62.802 61.300 -0.054 0.000 1.440 281 I CB -0.326 37.644 38.000 -0.049 0.000 1.087 281 I HN 0.083 nan 8.210 nan 0.000 0.440 282 K N -0.152 120.128 120.400 -0.199 0.000 2.211 282 K HA -0.192 4.129 4.320 0.002 0.000 0.204 282 K C 2.004 178.300 176.600 -0.507 0.000 1.047 282 K CA 1.510 57.517 56.287 -0.465 0.000 0.935 282 K CB -0.667 31.535 32.500 -0.495 0.000 0.728 282 K HN 0.610 nan 8.250 nan 0.000 0.452 283 H N -1.178 117.710 119.070 -0.302 0.000 2.321 283 H HA -0.154 4.403 4.556 0.002 0.000 0.300 283 H C 2.250 177.533 175.328 -0.075 0.000 1.087 283 H CA 1.489 57.450 56.048 -0.145 0.000 1.319 283 H CB -0.076 29.665 29.762 -0.035 0.000 1.379 283 H HN 0.386 nan 8.280 nan 0.000 0.501 284 H N 1.125 120.219 119.070 0.040 0.000 2.352 284 H HA -0.122 4.435 4.556 0.002 0.000 0.299 284 H C 1.966 177.286 175.328 -0.014 0.000 1.097 284 H CA 1.948 58.027 56.048 0.052 0.000 1.311 284 H CB 0.008 29.815 29.762 0.076 0.000 1.377 284 H HN 0.385 nan 8.280 nan 0.000 0.504 285 E N -0.845 119.182 120.200 -0.289 0.000 2.106 285 E HA -0.167 4.184 4.350 0.002 0.000 0.192 285 E C 1.691 178.139 176.600 -0.254 0.000 0.984 285 E CA 1.046 57.236 56.400 -0.351 0.000 0.806 285 E CB -0.074 29.464 29.700 -0.271 0.000 0.750 285 E HN 0.576 nan 8.360 nan 0.000 0.458 286 Y N 0.470 120.587 120.300 -0.305 0.000 2.220 286 Y HA -0.070 4.481 4.550 0.002 0.000 0.291 286 Y C 2.126 177.706 175.900 -0.534 0.000 1.129 286 Y CA 0.470 58.213 58.100 -0.595 0.000 1.161 286 Y CB -0.663 37.443 38.460 -0.589 0.000 0.997 286 Y HN 0.009 nan 8.280 nan 0.000 0.522 287 L N -0.025 121.104 121.223 -0.156 0.000 2.083 287 L HA -0.226 4.115 4.340 0.002 0.000 0.209 287 L C 2.477 179.360 176.870 0.023 0.000 1.083 287 L CA 1.838 56.625 54.840 -0.088 0.000 0.752 287 L CB -0.450 41.590 42.059 -0.031 0.000 0.899 287 L HN 0.253 nan 8.230 nan 0.000 0.433 288 E N 0.359 120.498 120.200 -0.101 0.000 2.047 288 E HA -0.281 4.070 4.350 0.002 0.000 0.191 288 E C 1.762 178.354 176.600 -0.013 0.000 0.987 288 E CA 1.555 57.909 56.400 -0.076 0.000 0.799 288 E CB 0.033 29.568 29.700 -0.274 0.000 0.752 288 E HN 0.358 nan 8.360 nan 0.000 0.449 289 D N 0.280 120.656 120.400 -0.040 0.000 2.133 289 D HA -0.181 4.460 4.640 0.002 0.000 0.195 289 D C 1.949 178.336 176.300 0.146 0.000 0.997 289 D CA 1.471 55.505 54.000 0.057 0.000 0.840 289 D CB -0.143 40.724 40.800 0.113 0.000 0.947 289 D HN 0.285 nan 8.370 nan 0.000 0.452 290 I N -0.134 120.534 120.570 0.163 0.000 2.163 290 I HA -0.296 3.875 4.170 0.002 0.000 0.243 290 I C 2.349 178.633 176.117 0.278 0.000 1.085 290 I CA 1.280 62.795 61.300 0.359 0.000 1.347 290 I CB -0.494 37.670 38.000 0.273 0.000 1.044 290 I HN 0.064 nan 8.210 nan 0.000 0.408 291 T N 0.759 115.449 114.554 0.226 0.000 2.708 291 T HA -0.151 4.200 4.350 0.002 0.000 0.266 291 T C 1.719 176.462 174.700 0.070 0.000 1.037 291 T CA 1.581 63.774 62.100 0.155 0.000 1.146 291 T CB -0.322 68.620 68.868 0.122 0.000 0.865 291 T HN 0.304 nan 8.240 nan 0.000 0.435 292 N N 1.119 119.845 118.700 0.044 0.000 2.104 292 N HA -0.056 4.686 4.740 0.002 0.000 0.190 292 N C 1.803 177.280 175.510 -0.055 0.000 1.024 292 N CA 1.106 54.154 53.050 -0.003 0.000 0.853 292 N CB -0.177 38.306 38.487 -0.006 0.000 1.008 292 N HN 0.432 nan 8.380 nan 0.000 0.424 293 K N 0.255 120.587 120.400 -0.113 0.000 2.228 293 K HA 0.075 4.396 4.320 0.002 0.000 0.202 293 K C 1.917 178.397 176.600 -0.200 0.000 1.051 293 K CA 0.244 56.338 56.287 -0.322 0.000 0.960 293 K CB 0.168 32.139 32.500 -0.882 0.000 0.743 293 K HN -0.051 nan 8.250 nan 0.000 0.458 294 V N 1.992 121.897 119.914 -0.014 0.000 2.307 294 V HA -0.219 3.902 4.120 0.002 0.000 0.245 294 V C 1.917 178.020 176.094 0.016 0.000 1.045 294 V CA 1.734 64.073 62.300 0.066 0.000 1.024 294 V CB -0.328 31.577 31.823 0.137 0.000 0.651 294 V HN 0.324 nan 8.190 nan 0.000 0.449 295 E N -0.192 120.008 120.200 -0.000 0.000 2.204 295 E HA -0.257 4.094 4.350 0.002 0.000 0.195 295 E C 2.067 178.652 176.600 -0.023 0.000 0.990 295 E CA 1.030 57.424 56.400 -0.010 0.000 0.821 295 E CB -0.136 29.558 29.700 -0.010 0.000 0.750 295 E HN 0.671 nan 8.360 nan 0.000 0.477 296 Q N 0.261 120.033 119.800 -0.046 0.000 2.444 296 Q HA 0.011 4.352 4.340 0.002 0.000 0.206 296 Q C -0.193 175.776 176.000 -0.053 0.000 0.948 296 Q CA -0.154 55.614 55.803 -0.058 0.000 0.946 296 Q CB 0.269 28.954 28.738 -0.090 0.000 1.027 296 Q HN 0.187 nan 8.270 nan 0.000 0.513 297 N N -0.358 118.321 118.700 -0.035 0.000 2.725 297 N HA -0.229 4.512 4.740 0.002 0.000 0.249 297 N C 0.201 175.696 175.510 -0.024 0.000 1.103 297 N CA 0.833 53.874 53.050 -0.015 0.000 0.707 297 N CB -1.369 37.111 38.487 -0.011 0.000 1.043 297 N HN 0.382 nan 8.380 nan 0.000 0.553 298 I N -1.115 119.410 120.570 -0.074 0.000 2.731 298 I HA -0.040 4.131 4.170 0.002 0.000 0.260 298 I C 0.265 176.418 176.117 0.060 0.000 1.138 298 I CA 0.807 62.051 61.300 -0.094 0.000 1.461 298 I CB 0.053 37.903 38.000 -0.250 0.000 1.128 298 I HN -0.007 nan 8.210 nan 0.000 0.438 299 Y N 1.588 121.907 120.300 0.032 0.000 2.457 299 Y HA 0.491 5.041 4.550 0.002 0.000 0.333 299 Y C 0.035 175.951 175.900 0.027 0.000 1.119 299 Y CA -1.984 56.139 58.100 0.039 0.000 1.143 299 Y CB 0.763 39.273 38.460 0.083 0.000 1.230 299 Y HN 0.075 nan 8.280 nan 0.000 0.469 300 Q N 2.778 122.687 119.800 0.182 0.000 2.377 300 Q HA 0.678 5.019 4.340 0.002 0.000 0.271 300 Q C -3.031 173.028 176.000 0.098 0.000 1.077 300 Q CA -2.291 53.573 55.803 0.101 0.000 0.820 300 Q CB 2.769 31.525 28.738 0.030 0.000 1.347 300 Q HN 0.265 nan 8.270 nan 0.000 0.444 301 P HA 0.055 nan 4.420 nan 0.000 0.276 301 P C -0.064 177.324 177.300 0.147 0.000 1.261 301 P CA -0.201 62.973 63.100 0.123 0.000 0.800 301 P CB 1.004 32.774 31.700 0.117 0.000 1.066 302 T N -5.325 109.338 114.554 0.182 0.000 3.170 302 T HA 0.130 4.481 4.350 0.002 0.000 0.288 302 T C 0.308 175.152 174.700 0.239 0.000 0.992 302 T CA -0.223 62.062 62.100 0.308 0.000 0.909 302 T CB -1.020 68.035 68.868 0.311 0.000 1.133 302 T HN 0.221 nan 8.240 nan 0.000 0.530 303 T N 3.268 117.913 114.554 0.151 0.000 2.853 303 T HA 0.334 4.685 4.350 0.002 0.000 0.298 303 T C 1.408 176.146 174.700 0.063 0.000 0.978 303 T CA 0.588 62.735 62.100 0.079 0.000 1.152 303 T CB 1.116 70.021 68.868 0.061 0.000 0.914 303 T HN 0.589 nan 8.240 nan 0.000 0.539 304 T N -1.531 113.011 114.554 -0.019 0.000 2.986 304 T HA 0.449 4.800 4.350 0.002 0.000 0.264 304 T C 0.414 175.080 174.700 -0.057 0.000 0.964 304 T CA -0.215 61.849 62.100 -0.059 0.000 0.895 304 T CB 0.175 68.916 68.868 -0.212 0.000 1.163 304 T HN 0.696 nan 8.240 nan 0.000 0.517 305 K N 0.895 121.266 120.400 -0.049 0.000 2.507 305 K HA 0.779 5.100 4.320 0.002 0.000 0.251 305 K C -1.165 175.422 176.600 -0.022 0.000 0.943 305 K CA -0.716 55.547 56.287 -0.040 0.000 0.794 305 K CB 2.034 34.500 32.500 -0.056 0.000 1.188 305 K HN 0.217 nan 8.250 nan 0.000 0.428 306 V N 3.444 123.350 119.914 -0.013 0.000 2.540 306 V HA 0.642 4.763 4.120 0.002 0.000 0.302 306 V C -0.506 175.584 176.094 -0.007 0.000 1.035 306 V CA -0.932 61.364 62.300 -0.007 0.000 0.873 306 V CB 1.511 33.334 31.823 -0.000 0.000 0.992 306 V HN 0.823 nan 8.190 nan 0.000 0.428 307 I N 3.240 123.806 120.570 -0.007 0.000 2.509 307 I HA 0.515 4.686 4.170 0.002 0.000 0.293 307 I C -0.219 175.896 176.117 -0.004 0.000 1.020 307 I CA -0.663 60.634 61.300 -0.004 0.000 1.088 307 I CB 2.286 40.284 38.000 -0.003 0.000 1.267 307 I HN 0.572 nan 8.210 nan 0.000 0.430 308 E N 3.729 123.928 120.200 -0.001 0.000 2.134 308 E HA 0.581 4.932 4.350 0.002 0.000 0.278 308 E C 0.052 176.651 176.600 -0.002 0.000 0.959 308 E CA -0.234 56.165 56.400 -0.002 0.000 0.783 308 E CB 1.995 31.695 29.700 -0.001 0.000 1.095 308 E HN 0.868 nan 8.360 nan 0.000 0.399 309 G N 2.210 111.007 108.800 -0.005 0.000 3.367 309 G HA2 -0.170 3.791 3.960 0.002 0.000 0.686 309 G HA3 -0.170 3.791 3.960 0.002 0.000 0.686 309 G C -0.970 173.925 174.900 -0.007 0.000 1.146 309 G CA -0.936 44.162 45.100 -0.004 0.000 0.913 309 G HN 0.385 nan 8.290 nan 0.000 0.554 310 L N 3.679 124.896 121.223 -0.009 0.000 2.404 310 L HA 0.705 5.046 4.340 0.002 0.000 0.277 310 L C 0.870 177.739 176.870 -0.002 0.000 1.184 310 L CA 0.696 55.529 54.840 -0.012 0.000 1.013 310 L CB -0.047 42.004 42.059 -0.014 0.000 1.318 310 L HN 1.174 nan 8.230 nan 0.000 0.435 311 T N -1.243 113.307 114.554 -0.006 0.000 2.896 311 T HA 0.351 4.702 4.350 0.002 0.000 0.297 311 T C 1.103 175.804 174.700 0.001 0.000 1.108 311 T CA -0.035 62.070 62.100 0.008 0.000 1.004 311 T CB 1.296 70.173 68.868 0.014 0.000 1.159 311 T HN 0.440 nan 8.240 nan 0.000 0.499 312 T N -0.742 113.832 114.554 0.033 0.000 2.833 312 T HA -0.095 4.256 4.350 0.002 0.000 0.269 312 T C 1.316 176.062 174.700 0.077 0.000 1.054 312 T CA 1.505 63.642 62.100 0.062 0.000 1.135 312 T CB -0.579 68.364 68.868 0.126 0.000 0.869 312 T HN 0.683 nan 8.240 nan 0.000 0.466 313 E N 1.381 121.621 120.200 0.066 0.000 2.107 313 E HA 0.023 4.374 4.350 0.002 0.000 0.191 313 E C 2.357 179.026 176.600 0.116 0.000 0.982 313 E CA 0.741 57.202 56.400 0.102 0.000 0.809 313 E CB -0.274 29.467 29.700 0.069 0.000 0.756 313 E HN 0.440 nan 8.360 nan 0.000 0.459 314 N N 0.346 119.077 118.700 0.051 0.000 2.062 314 N HA -0.083 4.658 4.740 0.002 0.000 0.191 314 N C 1.654 177.169 175.510 0.007 0.000 1.042 314 N CA 0.834 53.902 53.050 0.029 0.000 0.845 314 N CB -0.206 38.283 38.487 0.004 0.000 1.024 314 N HN 0.093 nan 8.380 nan 0.000 0.424 315 I N 0.443 120.964 120.570 -0.082 0.000 2.264 315 I HA -0.284 3.887 4.170 0.002 0.000 0.248 315 I C 2.079 178.093 176.117 -0.171 0.000 1.111 315 I CA 1.048 62.219 61.300 -0.214 0.000 1.382 315 I CB -0.910 36.761 38.000 -0.548 0.000 1.060 315 I HN 0.162 nan 8.210 nan 0.000 0.418 316 Y N 1.736 121.922 120.300 -0.190 0.000 2.181 316 Y HA -0.287 4.264 4.550 0.002 0.000 0.288 316 Y C 2.851 178.837 175.900 0.144 0.000 1.146 316 Y CA 2.118 60.297 58.100 0.132 0.000 1.164 316 Y CB -0.444 38.175 38.460 0.266 0.000 0.982 316 Y HN 0.218 nan 8.280 nan 0.000 0.515 317 Q N -0.253 119.624 119.800 0.128 0.000 2.124 317 Q HA -0.188 4.153 4.340 0.002 0.000 0.202 317 Q C 2.253 178.252 176.000 -0.002 0.000 0.977 317 Q CA 1.456 57.276 55.803 0.028 0.000 0.850 317 Q CB -0.307 28.467 28.738 0.060 0.000 0.901 317 Q HN 0.576 nan 8.270 nan 0.000 0.429 318 A N -0.061 122.784 122.820 0.043 0.000 1.969 318 A HA -0.172 4.149 4.320 0.002 0.000 0.218 318 A C 1.678 179.286 177.584 0.040 0.000 1.169 318 A CA 1.231 53.291 52.037 0.039 0.000 0.635 318 A CB -0.686 18.348 19.000 0.056 0.000 0.810 318 A HN 0.510 nan 8.150 nan 0.000 0.445 319 H N -0.951 118.083 119.070 -0.061 0.000 2.403 319 H HA -0.040 4.517 4.556 0.001 0.000 0.298 319 H C 2.201 177.458 175.328 -0.119 0.000 1.059 319 H CA 1.348 57.367 56.048 -0.050 0.000 1.363 319 H CB 0.122 29.909 29.762 0.041 0.000 1.410 319 H HN 0.643 nan 8.280 nan 0.000 0.528 320 Q N 0.532 120.281 119.800 -0.085 0.000 2.061 320 Q HA -0.132 4.209 4.340 0.002 0.000 0.204 320 Q C 2.394 178.343 176.000 -0.084 0.000 0.984 320 Q CA 1.347 57.066 55.803 -0.141 0.000 0.846 320 Q CB 0.074 28.689 28.738 -0.204 0.000 0.902 320 Q HN 0.454 nan 8.270 nan 0.000 0.421 321 I N 0.296 120.823 120.570 -0.071 0.000 2.202 321 I HA -0.274 3.897 4.170 0.002 0.000 0.242 321 I C 2.164 178.230 176.117 -0.087 0.000 1.091 321 I CA 0.767 62.024 61.300 -0.071 0.000 1.368 321 I CB -0.230 37.732 38.000 -0.062 0.000 1.058 321 I HN 0.255 nan 8.210 nan 0.000 0.410 322 L N 0.570 121.735 121.223 -0.096 0.000 2.042 322 L HA -0.228 4.113 4.340 0.002 0.000 0.210 322 L C 2.444 179.256 176.870 -0.097 0.000 1.076 322 L CA 2.008 56.781 54.840 -0.112 0.000 0.749 322 L CB -1.004 40.964 42.059 -0.152 0.000 0.893 322 L HN 0.387 nan 8.230 nan 0.000 0.432 323 E N -0.404 119.748 120.200 -0.080 0.000 2.268 323 E HA -0.145 4.206 4.350 0.002 0.000 0.195 323 E C 2.044 178.616 176.600 -0.047 0.000 0.995 323 E CA 1.118 57.487 56.400 -0.050 0.000 0.836 323 E CB 0.045 29.722 29.700 -0.038 0.000 0.763 323 E HN 0.520 nan 8.360 nan 0.000 0.491 324 S N 0.297 115.958 115.700 -0.065 0.000 2.500 324 S HA -0.159 4.312 4.470 0.002 0.000 0.239 324 S C 0.982 175.525 174.600 -0.095 0.000 0.989 324 S CA 0.728 58.889 58.200 -0.064 0.000 0.951 324 S CB -1.197 61.963 63.200 -0.066 0.000 0.759 324 S HN 0.462 nan 8.310 nan 0.000 0.523 328 I N 1.957 122.314 120.570 -0.356 0.000 2.353 328 I HA 0.640 4.811 4.170 0.002 0.000 0.293 328 I C 1.296 177.003 176.117 -0.682 0.000 0.992 328 I CA 0.502 61.446 61.300 -0.594 0.000 1.268 328 I CB 1.382 38.925 38.000 -0.762 0.000 1.387 328 I HN 0.954 nan 8.210 nan 0.000 0.478 329 G N 6.677 115.135 108.800 -0.571 0.000 2.596 329 G HA2 -0.221 3.740 3.960 0.002 0.000 0.295 329 G HA3 -0.221 3.740 3.960 0.002 0.000 0.295 329 G C -0.221 174.607 174.900 -0.120 0.000 1.240 329 G CA -0.146 44.836 45.100 -0.197 0.000 0.985 329 G HN 0.535 nan 8.290 nan 0.000 0.555 330 K N -0.234 120.129 120.400 -0.063 0.000 2.259 330 K HA 0.697 5.018 4.320 0.002 0.000 0.249 330 K C -0.733 175.839 176.600 -0.047 0.000 0.942 330 K CA -1.000 55.267 56.287 -0.033 0.000 0.816 330 K CB 2.135 34.647 32.500 0.020 0.000 1.155 330 K HN 0.621 nan 8.250 nan 0.000 0.428 331 L N 2.165 123.362 121.223 -0.043 0.000 2.295 331 L HA 0.472 4.813 4.340 0.002 0.000 0.285 331 L C -1.011 175.848 176.870 -0.019 0.000 1.035 331 L CA -0.546 54.271 54.840 -0.038 0.000 0.806 331 L CB 1.531 43.562 42.059 -0.048 0.000 1.214 331 L HN 0.330 nan 8.230 nan 0.000 0.426 332 V N 6.013 125.919 119.914 -0.014 0.000 2.823 332 V HA 0.558 4.679 4.120 0.002 0.000 0.312 332 V C -0.278 175.810 176.094 -0.010 0.000 1.072 332 V CA -0.603 61.692 62.300 -0.007 0.000 0.937 332 V CB 2.223 34.048 31.823 0.003 0.000 1.013 332 V HN 0.617 nan 8.190 nan 0.000 0.430 333 I N 3.284 123.846 120.570 -0.013 0.000 2.436 333 I HA 0.452 4.623 4.170 0.002 0.000 0.289 333 I C -0.831 175.275 176.117 -0.017 0.000 1.010 333 I CA -0.696 60.595 61.300 -0.014 0.000 1.098 333 I CB 2.149 40.139 38.000 -0.018 0.000 1.266 333 I HN 0.546 nan 8.210 nan 0.000 0.434 334 N N 5.929 124.620 118.700 -0.014 0.000 2.438 334 N HA 0.459 5.200 4.740 0.002 0.000 0.282 334 N C -0.329 175.169 175.510 -0.019 0.000 1.037 334 N CA -0.539 52.501 53.050 -0.017 0.000 0.942 334 N CB 1.908 40.388 38.487 -0.011 0.000 1.136 334 N HN 0.338 nan 8.380 nan 0.000 0.481 335 L N 0.000 121.207 121.223 -0.027 0.000 2.949 335 L HA 0.000 4.341 4.340 0.002 0.000 0.249 335 L CA 0.000 54.823 54.840 -0.029 0.000 0.813 335 L CB 0.000 42.032 42.059 -0.046 0.000 0.961 335 L HN 0.000 nan 8.230 nan 0.000 0.502