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 1zkm_1_D DATA FIRST_RESID 0 DATA SEQUENCE SMNDRDFMRY SRQILLDDIA LDGQQKLLDS QVLIIGLGGL GTPAALYLAG DATA SEQUENCE AGVGTLVLAD DDDVHLSNLQ RQILFTTEDI DRPKSQVSQQ RLTQLNPDIQ DATA SEQUENCE LTALQQRLTG EALKDAVARA DVVLDCTDNM ATRQEINAAC VALNTPLITA DATA SEQUENCE SAVGFGGQLM VLTPPWEQGC YRCLWPDNXX XXXXXXXAGV VGPVVGVMGT DATA SEQUENCE LQALEAIKLL SGIETPAGEL RLFDGKSSQW RSLALRRASG CPVCG 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 0 S HA 0.000 nan 4.470 nan 0.000 0.327 0 S C 0.000 174.600 174.600 0.001 0.000 1.055 0 S CA 0.000 58.210 58.200 0.017 0.000 1.107 0 S CB 0.000 63.197 63.200 -0.004 0.000 0.593 1 M N 0.594 120.156 119.600 -0.063 0.000 3.788 1 M HA 0.563 5.043 4.480 0.000 0.000 0.419 1 M C -1.987 174.060 176.300 -0.423 0.000 1.850 1 M CA -0.623 54.552 55.300 -0.208 0.000 0.841 1 M CB 1.869 34.368 32.600 -0.169 0.000 2.815 1 M HN 1.143 nan 8.290 nan 0.000 0.476 2 N N -0.933 117.260 118.700 -0.845 0.000 3.951 2 N HA 0.074 4.814 4.740 0.000 0.000 0.222 2 N C -1.200 173.843 175.510 -0.778 0.000 1.352 2 N CA -0.428 52.183 53.050 -0.732 0.000 0.852 2 N CB 0.186 38.483 38.487 -0.316 0.000 1.444 2 N HN 0.527 nan 8.380 nan 0.000 0.473 3 D N 0.253 120.434 120.400 -0.366 0.000 2.191 3 D HA -0.234 4.406 4.640 0.000 0.000 0.195 3 D C 1.666 177.911 176.300 -0.091 0.000 1.003 3 D CA 1.935 55.880 54.000 -0.092 0.000 0.867 3 D CB 0.041 40.837 40.800 -0.007 0.000 0.926 3 D HN 0.543 nan 8.370 nan 0.000 0.450 4 R N 1.259 121.670 120.500 -0.148 0.000 2.096 4 R HA -0.140 4.200 4.340 0.000 0.000 0.229 4 R C 1.660 177.874 176.300 -0.142 0.000 1.134 4 R CA 1.939 57.965 56.100 -0.123 0.000 0.917 4 R CB -0.648 29.578 30.300 -0.123 0.000 0.832 4 R HN 0.088 nan 8.270 nan 0.000 0.430 5 D N -0.171 120.118 120.400 -0.185 0.000 2.092 5 D HA -0.197 4.443 4.640 0.000 0.000 0.193 5 D C 2.034 178.361 176.300 0.045 0.000 0.994 5 D CA 1.674 55.594 54.000 -0.133 0.000 0.828 5 D CB -0.424 40.353 40.800 -0.038 0.000 0.963 5 D HN 0.319 nan 8.370 nan 0.000 0.450 6 F N 0.194 120.150 119.950 0.010 0.000 2.225 6 F HA -0.215 4.312 4.527 0.000 0.000 0.302 6 F C 2.579 178.375 175.800 -0.007 0.000 1.068 6 F CA 0.137 58.154 58.000 0.029 0.000 1.327 6 F CB -0.073 38.941 39.000 0.022 0.000 1.043 6 F HN -0.043 nan 8.300 nan 0.000 0.506 7 M N -0.030 119.645 119.600 0.125 0.000 2.216 7 M HA -0.085 4.395 4.480 0.000 0.000 0.264 7 M C 2.266 178.541 176.300 -0.042 0.000 1.080 7 M CA 1.295 56.617 55.300 0.037 0.000 1.153 7 M CB -0.925 31.676 32.600 0.001 0.000 1.356 7 M HN 0.067 nan 8.290 nan 0.000 0.432 8 R N -0.176 120.220 120.500 -0.174 0.000 2.094 8 R HA -0.204 4.136 4.340 0.000 0.000 0.239 8 R C 1.095 177.212 176.300 -0.305 0.000 1.137 8 R CA 2.086 57.974 56.100 -0.353 0.000 0.943 8 R CB -0.506 29.386 30.300 -0.679 0.000 0.850 8 R HN 0.392 nan 8.270 nan 0.000 0.433 9 Y N 0.915 121.258 120.300 0.071 0.000 2.532 9 Y HA 0.152 4.702 4.550 0.000 0.000 0.283 9 Y C 2.000 177.935 175.900 0.058 0.000 1.181 9 Y CA -0.134 58.005 58.100 0.064 0.000 1.256 9 Y CB 0.509 39.016 38.460 0.077 0.000 1.112 9 Y HN 0.267 nan 8.280 nan 0.000 0.521 10 S N -0.076 115.707 115.700 0.138 0.000 2.442 10 S HA -0.161 4.309 4.470 0.000 0.000 0.236 10 S C 1.844 176.484 174.600 0.067 0.000 1.007 10 S CA 0.714 58.969 58.200 0.092 0.000 0.965 10 S CB -0.033 63.203 63.200 0.060 0.000 0.773 10 S HN 0.338 nan 8.310 nan 0.000 0.504 11 R N 0.959 121.505 120.500 0.076 0.000 2.246 11 R HA 0.251 4.591 4.340 0.000 0.000 0.199 11 R C 2.000 178.333 176.300 0.055 0.000 0.984 11 R CA 0.662 56.795 56.100 0.055 0.000 1.015 11 R CB -0.496 29.837 30.300 0.054 0.000 0.930 11 R HN 0.641 nan 8.270 nan 0.000 0.475 12 Q N -0.288 119.559 119.800 0.078 0.000 2.373 12 Q HA 0.214 4.554 4.340 0.000 0.000 0.210 12 Q C 1.920 177.940 176.000 0.032 0.000 0.913 12 Q CA 0.314 56.149 55.803 0.053 0.000 0.911 12 Q CB 0.387 29.163 28.738 0.064 0.000 1.040 12 Q HN 0.213 nan 8.270 nan 0.000 0.521 13 I N 0.538 121.134 120.570 0.044 0.000 2.439 13 I HA -0.208 3.962 4.170 0.000 0.000 0.251 13 I C 1.740 177.849 176.117 -0.014 0.000 1.139 13 I CA 0.913 62.218 61.300 0.009 0.000 1.438 13 I CB 0.088 38.092 38.000 0.007 0.000 1.085 13 I HN 0.207 nan 8.210 nan 0.000 0.427 14 L N 0.518 121.739 121.223 -0.004 0.000 2.376 14 L HA -0.036 4.304 4.340 0.000 0.000 0.219 14 L C 0.707 177.569 176.870 -0.012 0.000 1.133 14 L CA 0.315 55.148 54.840 -0.012 0.000 0.816 14 L CB -0.168 41.888 42.059 -0.005 0.000 0.933 14 L HN 0.171 nan 8.230 nan 0.000 0.449 15 L N 0.645 121.864 121.223 -0.008 0.000 2.315 15 L HA 0.046 4.386 4.340 0.000 0.000 0.283 15 L C 1.113 177.973 176.870 -0.017 0.000 1.089 15 L CA -0.491 54.342 54.840 -0.011 0.000 0.833 15 L CB 0.656 42.710 42.059 -0.007 0.000 1.170 15 L HN 0.105 nan 8.230 nan 0.000 0.442 16 D N 1.660 122.048 120.400 -0.019 0.000 2.157 16 D HA -0.243 4.397 4.640 0.000 0.000 0.191 16 D C 1.096 177.383 176.300 -0.022 0.000 1.004 16 D CA 1.731 55.718 54.000 -0.021 0.000 0.854 16 D CB 0.100 40.888 40.800 -0.020 0.000 0.936 16 D HN 0.600 nan 8.370 nan 0.000 0.446 17 D N -0.218 120.169 120.400 -0.021 0.000 2.384 17 D HA -0.034 4.606 4.640 0.000 0.000 0.222 17 D C 1.921 178.206 176.300 -0.024 0.000 0.976 17 D CA 0.494 54.480 54.000 -0.023 0.000 0.915 17 D CB 0.425 41.210 40.800 -0.024 0.000 0.896 17 D HN 0.381 nan 8.370 nan 0.000 0.523 18 I N -0.242 120.315 120.570 -0.023 0.000 3.664 18 I HA 0.163 4.333 4.170 0.000 0.000 0.251 18 I C 0.832 176.934 176.117 -0.025 0.000 1.134 18 I CA 0.222 61.508 61.300 -0.024 0.000 1.520 18 I CB -0.114 37.874 38.000 -0.020 0.000 1.638 18 I HN -0.115 nan 8.210 nan 0.000 0.431 19 A N 1.072 123.878 122.820 -0.023 0.000 6.596 19 A HA -0.283 4.037 4.320 0.000 0.000 0.279 19 A C -0.205 177.359 177.584 -0.033 0.000 2.046 19 A CA 0.274 52.293 52.037 -0.031 0.000 0.800 19 A CB -1.188 17.791 19.000 -0.036 0.000 1.077 19 A HN 0.455 nan 8.150 nan 0.000 0.403 20 L N 0.789 121.982 121.223 -0.051 0.000 2.449 20 L HA 0.422 4.762 4.340 0.000 0.000 0.266 20 L C 0.747 177.601 176.870 -0.027 0.000 1.321 20 L CA 2.058 56.872 54.840 -0.043 0.000 1.194 20 L CB -0.642 41.357 42.059 -0.100 0.000 1.384 20 L HN 0.819 nan 8.230 nan 0.000 0.438 21 D N 0.348 120.736 120.400 -0.020 0.000 1.367 21 D HA -0.036 4.604 4.640 0.000 0.000 0.758 21 D C 1.454 177.739 176.300 -0.024 0.000 0.713 21 D CA 0.800 54.789 54.000 -0.018 0.000 1.249 21 D CB -0.366 40.421 40.800 -0.022 0.000 1.531 21 D HN 0.334 nan 8.370 nan 0.000 0.449 22 G N 0.882 109.664 108.800 -0.029 0.000 2.394 22 G HA2 -0.223 3.737 3.960 0.000 0.000 0.214 22 G HA3 -0.223 3.737 3.960 0.000 0.000 0.214 22 G C 1.454 176.322 174.900 -0.054 0.000 1.176 22 G CA 1.452 46.530 45.100 -0.037 0.000 0.786 22 G HN 0.284 nan 8.290 nan 0.000 0.533 23 Q N 0.028 119.793 119.800 -0.058 0.000 2.152 23 Q HA -0.150 4.190 4.340 0.000 0.000 0.206 23 Q C 2.516 178.454 176.000 -0.103 0.000 0.985 23 Q CA 2.055 57.793 55.803 -0.108 0.000 0.863 23 Q CB -0.460 28.241 28.738 -0.062 0.000 0.904 23 Q HN 0.490 nan 8.270 nan 0.000 0.422 24 Q N 0.276 120.051 119.800 -0.042 0.000 2.030 24 Q HA -0.132 4.208 4.340 0.000 0.000 0.204 24 Q C 1.767 177.743 176.000 -0.040 0.000 0.986 24 Q CA 2.062 57.851 55.803 -0.023 0.000 0.843 24 Q CB -0.109 28.630 28.738 0.001 0.000 0.904 24 Q HN 0.395 nan 8.270 nan 0.000 0.420 25 K N -0.209 120.166 120.400 -0.040 0.000 2.063 25 K HA -0.157 4.163 4.320 0.000 0.000 0.208 25 K C 2.184 178.752 176.600 -0.053 0.000 1.048 25 K CA 1.426 57.689 56.287 -0.040 0.000 0.928 25 K CB -0.347 32.132 32.500 -0.036 0.000 0.713 25 K HN 0.249 nan 8.250 nan 0.000 0.442 26 L N 0.843 122.018 121.223 -0.079 0.000 1.970 26 L HA -0.230 4.110 4.340 0.000 0.000 0.212 26 L C 2.385 179.196 176.870 -0.098 0.000 1.071 26 L CA 1.329 56.110 54.840 -0.099 0.000 0.751 26 L CB -0.563 41.402 42.059 -0.156 0.000 0.889 26 L HN 0.173 nan 8.230 nan 0.000 0.432 27 L N -0.515 120.636 121.223 -0.121 0.000 2.265 27 L HA -0.206 4.135 4.340 0.000 0.000 0.215 27 L C 1.312 178.158 176.870 -0.041 0.000 1.117 27 L CA 0.807 55.595 54.840 -0.086 0.000 0.782 27 L CB -0.445 41.568 42.059 -0.077 0.000 0.914 27 L HN 0.320 nan 8.230 nan 0.000 0.441 28 D N -1.081 119.297 120.400 -0.036 0.000 2.340 28 D HA 0.097 4.737 4.640 0.000 0.000 0.217 28 D C 0.473 176.761 176.300 -0.020 0.000 1.081 28 D CA 0.227 54.214 54.000 -0.021 0.000 0.842 28 D CB 0.499 41.289 40.800 -0.017 0.000 0.934 28 D HN 0.132 nan 8.370 nan 0.000 0.511 29 S N 0.303 115.988 115.700 -0.025 0.000 2.651 29 S HA 0.391 4.861 4.470 0.000 0.000 0.291 29 S C -0.185 174.407 174.600 -0.012 0.000 1.141 29 S CA -0.712 57.476 58.200 -0.019 0.000 1.027 29 S CB 2.711 65.897 63.200 -0.025 0.000 1.043 29 S HN 0.082 nan 8.310 nan 0.000 0.530 30 Q N 1.391 121.187 119.800 -0.006 0.000 2.337 30 Q HA 0.660 5.000 4.340 0.000 0.000 0.270 30 Q C -1.969 174.033 176.000 0.003 0.000 1.043 30 Q CA -0.564 55.239 55.803 -0.000 0.000 0.794 30 Q CB 1.345 30.084 28.738 0.003 0.000 1.281 30 Q HN 0.482 nan 8.270 nan 0.000 0.446 31 V N 4.391 124.309 119.914 0.006 0.000 2.540 31 V HA 0.405 4.525 4.120 0.000 0.000 0.302 31 V C -0.948 175.153 176.094 0.013 0.000 1.035 31 V CA -0.865 61.441 62.300 0.010 0.000 0.873 31 V CB 1.708 33.537 31.823 0.011 0.000 0.992 31 V HN 0.754 nan 8.190 nan 0.000 0.428 32 L N 6.572 127.804 121.223 0.015 0.000 2.272 32 L HA 0.568 4.908 4.340 0.000 0.000 0.284 32 L C -0.364 176.514 176.870 0.014 0.000 1.045 32 L CA 0.321 55.170 54.840 0.015 0.000 0.842 32 L CB 0.502 42.570 42.059 0.015 0.000 1.224 32 L HN 0.546 nan 8.230 nan 0.000 0.430 33 I N 6.725 127.305 120.570 0.015 0.000 2.269 33 I HA 0.218 4.388 4.170 0.000 0.000 0.293 33 I C -0.178 175.947 176.117 0.014 0.000 1.106 33 I CA -0.146 61.163 61.300 0.015 0.000 1.248 33 I CB 0.268 38.280 38.000 0.019 0.000 1.444 33 I HN 0.502 nan 8.210 nan 0.000 0.497 34 I N 6.181 126.755 120.570 0.007 0.000 2.337 34 I HA 0.444 4.614 4.170 0.000 0.000 0.291 34 I C 0.812 176.931 176.117 0.004 0.000 1.046 34 I CA -0.093 61.209 61.300 0.004 0.000 1.324 34 I CB 0.591 38.587 38.000 -0.007 0.000 1.409 34 I HN 0.781 nan 8.210 nan 0.000 0.494 35 G N 6.074 114.883 108.800 0.015 0.000 3.209 35 G HA2 -0.130 3.830 3.960 0.000 0.000 0.686 35 G HA3 -0.130 3.830 3.960 0.000 0.000 0.686 35 G C -0.810 174.112 174.900 0.037 0.000 1.065 35 G CA -0.991 44.123 45.100 0.023 0.000 0.812 35 G HN 0.591 nan 8.290 nan 0.000 0.573 36 L N 3.044 124.308 121.223 0.068 0.000 2.999 36 L HA 0.510 4.850 4.340 0.000 0.000 0.263 36 L C 1.423 178.352 176.870 0.098 0.000 1.320 36 L CA 0.098 54.993 54.840 0.091 0.000 0.913 36 L CB 0.216 42.380 42.059 0.175 0.000 1.296 36 L HN 0.837 nan 8.230 nan 0.000 0.546 37 G N -0.444 108.385 108.800 0.048 0.000 3.075 37 G HA2 0.322 4.282 3.960 0.000 0.000 0.156 37 G HA3 0.322 4.282 3.960 0.000 0.000 0.156 37 G C 1.056 175.938 174.900 -0.030 0.000 1.403 37 G CA 0.384 45.507 45.100 0.038 0.000 1.033 37 G HN 0.245 nan 8.290 nan 0.000 0.589 38 G N -0.549 108.241 108.800 -0.016 0.000 2.448 38 G HA2 -0.043 3.917 3.960 0.000 0.000 0.219 38 G HA3 -0.043 3.917 3.960 0.000 0.000 0.219 38 G C 1.578 176.467 174.900 -0.019 0.000 1.127 38 G CA 0.690 45.773 45.100 -0.028 0.000 0.766 38 G HN 0.291 nan 8.290 nan 0.000 0.552 39 L N 0.182 121.401 121.223 -0.008 0.000 2.056 39 L HA 0.148 4.488 4.340 0.000 0.000 0.202 39 L C 3.163 180.033 176.870 0.000 0.000 1.086 39 L CA 0.986 55.828 54.840 0.002 0.000 0.758 39 L CB -1.052 41.010 42.059 0.006 0.000 0.912 39 L HN 0.257 nan 8.230 nan 0.000 0.446 40 G N -0.884 107.914 108.800 -0.002 0.000 2.485 40 G HA2 -0.263 3.697 3.960 0.000 0.000 0.221 40 G HA3 -0.263 3.697 3.960 0.000 0.000 0.221 40 G C 1.571 176.457 174.900 -0.023 0.000 1.115 40 G CA 1.430 46.530 45.100 -0.000 0.000 0.751 40 G HN 0.258 nan 8.290 nan 0.000 0.567 41 T N 1.327 115.838 114.554 -0.072 0.000 2.674 41 T HA -0.067 4.283 4.350 0.000 0.000 0.265 41 T C 0.343 174.992 174.700 -0.085 0.000 1.039 41 T CA 1.698 63.707 62.100 -0.152 0.000 1.150 41 T CB -0.497 68.193 68.868 -0.297 0.000 0.864 41 T HN 0.356 nan 8.240 nan 0.000 0.427 42 P HA 0.282 nan 4.420 nan 0.000 0.239 42 P C 1.128 178.545 177.300 0.196 0.000 1.188 42 P CA 0.596 63.751 63.100 0.092 0.000 0.794 42 P CB 0.040 31.838 31.700 0.163 0.000 0.937 43 A N 1.066 123.950 122.820 0.108 0.000 1.898 43 A HA 0.008 4.328 4.320 0.000 0.000 0.216 43 A C 2.462 180.101 177.584 0.092 0.000 1.181 43 A CA 1.936 54.039 52.037 0.109 0.000 0.620 43 A CB -1.449 17.582 19.000 0.052 0.000 0.819 43 A HN 0.222 nan 8.150 nan 0.000 0.442 44 A N -0.152 122.692 122.820 0.039 0.000 1.855 44 A HA -0.032 4.288 4.320 0.000 0.000 0.215 44 A C 2.178 179.756 177.584 -0.008 0.000 1.191 44 A CA 1.432 53.478 52.037 0.016 0.000 0.613 44 A CB -0.716 18.283 19.000 -0.001 0.000 0.829 44 A HN 0.450 nan 8.150 nan 0.000 0.442 45 L N -2.004 119.182 121.223 -0.061 0.000 2.013 45 L HA -0.280 4.060 4.340 0.000 0.000 0.212 45 L C 2.673 179.409 176.870 -0.224 0.000 1.073 45 L CA 1.945 56.682 54.840 -0.172 0.000 0.753 45 L CB -0.660 41.224 42.059 -0.290 0.000 0.890 45 L HN 0.531 nan 8.230 nan 0.000 0.432 46 Y N -0.628 119.668 120.300 -0.006 0.000 2.200 46 Y HA -0.201 4.350 4.550 0.000 0.000 0.290 46 Y C 2.461 178.365 175.900 0.008 0.000 1.137 46 Y CA 0.987 59.088 58.100 0.001 0.000 1.163 46 Y CB -0.128 38.327 38.460 -0.007 0.000 0.988 46 Y HN 0.056 nan 8.280 nan 0.000 0.518 47 L N -1.062 120.238 121.223 0.129 0.000 2.141 47 L HA -0.217 4.123 4.340 0.000 0.000 0.209 47 L C 2.564 179.464 176.870 0.050 0.000 1.094 47 L CA 0.865 55.751 54.840 0.076 0.000 0.763 47 L CB -0.751 41.339 42.059 0.053 0.000 0.908 47 L HN 0.262 nan 8.230 nan 0.000 0.437 48 A N 0.514 123.354 122.820 0.033 0.000 1.825 48 A HA -0.103 4.217 4.320 0.000 0.000 0.214 48 A C 2.359 179.982 177.584 0.064 0.000 1.206 48 A CA 1.526 53.583 52.037 0.033 0.000 0.609 48 A CB -1.448 17.555 19.000 0.005 0.000 0.851 48 A HN 0.385 nan 8.150 nan 0.000 0.445 49 G N -0.743 108.077 108.800 0.033 0.000 2.516 49 G HA2 0.009 3.969 3.960 0.000 0.000 0.221 49 G HA3 0.009 3.969 3.960 0.000 0.000 0.221 49 G C 1.404 176.403 174.900 0.165 0.000 1.107 49 G CA 1.398 46.538 45.100 0.067 0.000 0.747 49 G HN 0.897 nan 8.290 nan 0.000 0.567 50 A N -0.545 122.354 122.820 0.130 0.000 2.169 50 A HA 0.467 4.787 4.320 0.000 0.000 0.212 50 A C 1.982 179.574 177.584 0.014 0.000 1.153 50 A CA 1.330 53.434 52.037 0.112 0.000 0.756 50 A CB -0.264 18.781 19.000 0.076 0.000 0.813 50 A HN 1.596 nan 8.150 nan 0.000 0.471 51 G N -1.233 107.595 108.800 0.046 0.000 2.140 51 G HA2 -0.152 3.808 3.960 0.000 0.000 0.211 51 G HA3 -0.152 3.808 3.960 0.000 0.000 0.211 51 G C 0.032 174.846 174.900 -0.144 0.000 1.013 51 G CA -0.067 44.929 45.100 -0.174 0.000 0.705 51 G HN 0.751 nan 8.290 nan 0.000 0.508 52 V N 1.010 120.895 119.914 -0.048 0.000 2.485 52 V HA 0.412 4.532 4.120 0.000 0.000 0.287 52 V C 2.145 178.225 176.094 -0.024 0.000 1.022 52 V CA 1.032 63.309 62.300 -0.039 0.000 1.067 52 V CB 0.733 32.550 31.823 -0.009 0.000 0.967 52 V HN 0.647 nan 8.190 nan 0.000 0.479 53 G N 4.825 113.606 108.800 -0.033 0.000 2.476 53 G HA2 -0.144 3.816 3.960 0.000 0.000 0.218 53 G HA3 -0.144 3.816 3.960 0.000 0.000 0.218 53 G C 0.627 175.528 174.900 0.002 0.000 1.164 53 G CA 1.085 46.177 45.100 -0.013 0.000 0.768 53 G HN 0.647 nan 8.290 nan 0.000 0.560 54 T N 0.462 115.017 114.554 0.000 0.000 2.881 54 T HA 0.604 4.955 4.350 0.000 0.000 0.291 54 T C -0.724 173.980 174.700 0.008 0.000 0.990 54 T CA -0.465 61.639 62.100 0.006 0.000 0.976 54 T CB 2.086 70.957 68.868 0.005 0.000 0.970 54 T HN 0.032 nan 8.240 nan 0.000 0.438 55 L N 3.029 124.259 121.223 0.012 0.000 2.333 55 L HA 0.620 4.960 4.340 0.000 0.000 0.280 55 L C -0.497 176.382 176.870 0.015 0.000 1.004 55 L CA -1.176 53.673 54.840 0.014 0.000 0.820 55 L CB 1.920 43.990 42.059 0.017 0.000 1.247 55 L HN 0.400 nan 8.230 nan 0.000 0.416 56 V N 5.117 125.040 119.914 0.015 0.000 2.239 56 V HA 0.269 4.389 4.120 0.000 0.000 0.267 56 V C 0.425 176.530 176.094 0.017 0.000 1.056 56 V CA -0.458 61.851 62.300 0.014 0.000 0.830 56 V CB 0.701 32.532 31.823 0.012 0.000 1.090 56 V HN 0.539 nan 8.190 nan 0.000 0.459 57 L N 3.323 124.559 121.223 0.021 0.000 2.456 57 L HA 0.639 4.979 4.340 0.000 0.000 0.272 57 L C 0.529 177.413 176.870 0.023 0.000 1.189 57 L CA 0.283 55.139 54.840 0.027 0.000 0.846 57 L CB 0.559 42.640 42.059 0.036 0.000 1.111 57 L HN 0.637 nan 8.230 nan 0.000 0.475 58 A N 2.814 125.649 122.820 0.025 0.000 2.488 58 A HA 0.690 5.010 4.320 0.000 0.000 0.298 58 A C -1.266 176.332 177.584 0.023 0.000 1.044 58 A CA -0.436 51.612 52.037 0.019 0.000 0.693 58 A CB 1.786 20.794 19.000 0.013 0.000 1.272 58 A HN 0.745 nan 8.150 nan 0.000 0.402 59 D N 1.261 121.672 120.400 0.018 0.000 2.687 59 D HA 0.071 4.711 4.640 0.000 0.000 0.213 59 D C -1.978 174.324 176.300 0.004 0.000 1.218 59 D CA -0.202 53.809 54.000 0.018 0.000 0.768 59 D CB 1.701 42.525 40.800 0.039 0.000 1.855 59 D HN 0.438 nan 8.370 nan 0.000 0.508 60 D N 3.105 123.507 120.400 0.003 0.000 3.133 60 D HA 0.216 4.856 4.640 0.000 0.000 0.288 60 D C -0.987 175.310 176.300 -0.005 0.000 1.346 60 D CA 0.028 54.026 54.000 -0.004 0.000 0.934 60 D CB 0.138 40.938 40.800 0.001 0.000 1.042 60 D HN 0.409 nan 8.370 nan 0.000 0.506 61 D N 0.164 120.551 120.400 -0.022 0.000 2.622 61 D HA 0.157 4.797 4.640 0.000 0.000 0.255 61 D C -1.517 174.708 176.300 -0.125 0.000 1.246 61 D CA -0.357 53.623 54.000 -0.034 0.000 0.795 61 D CB 2.075 42.880 40.800 0.008 0.000 1.369 61 D HN -0.013 nan 8.370 nan 0.000 0.425 62 D N 0.480 120.747 120.400 -0.221 0.000 2.340 62 D HA 0.269 4.909 4.640 0.000 0.000 0.240 62 D C 0.041 175.936 176.300 -0.676 0.000 1.001 62 D CA -0.530 53.232 54.000 -0.397 0.000 0.888 62 D CB 2.278 42.889 40.800 -0.316 0.000 1.310 62 D HN 0.054 nan 8.370 nan 0.000 0.474 63 V N 3.055 122.619 119.914 -0.582 0.000 2.434 63 V HA -0.034 4.086 4.120 0.000 0.000 0.281 63 V C 0.294 176.146 176.094 -0.402 0.000 1.005 63 V CA 0.487 62.486 62.300 -0.501 0.000 1.089 63 V CB -0.683 30.817 31.823 -0.538 0.000 0.978 63 V HN 0.385 nan 8.190 nan 0.000 0.474 64 H N 4.195 123.250 119.070 -0.024 0.000 2.573 64 H HA 0.280 4.836 4.556 0.000 0.000 0.351 64 H C 0.725 176.066 175.328 0.022 0.000 1.163 64 H CA -1.015 55.031 56.048 -0.004 0.000 1.205 64 H CB 2.074 31.837 29.762 0.001 0.000 1.605 64 H HN 0.486 nan 8.280 nan 0.000 0.525 65 L N 2.319 123.632 121.223 0.149 0.000 2.187 65 L HA -0.162 4.178 4.340 0.000 0.000 0.213 65 L C 1.537 178.458 176.870 0.085 0.000 1.100 65 L CA 1.670 56.564 54.840 0.091 0.000 0.765 65 L CB -0.594 41.502 42.059 0.061 0.000 0.904 65 L HN 0.590 nan 8.230 nan 0.000 0.437 66 S N -1.385 114.372 115.700 0.095 0.000 2.871 66 S HA 0.139 4.609 4.470 0.000 0.000 0.254 66 S C 0.839 175.492 174.600 0.089 0.000 1.088 66 S CA -0.011 58.231 58.200 0.069 0.000 1.166 66 S CB -0.640 62.586 63.200 0.044 0.000 0.826 66 S HN 0.544 nan 8.310 nan 0.000 0.471 67 N N 0.785 119.549 118.700 0.107 0.000 2.372 67 N HA 0.268 5.008 4.740 0.000 0.000 0.242 67 N C 1.156 176.725 175.510 0.098 0.000 1.124 67 N CA 0.081 53.204 53.050 0.121 0.000 0.824 67 N CB -0.342 38.261 38.487 0.193 0.000 1.468 67 N HN 0.294 nan 8.380 nan 0.000 0.470 68 L N 1.797 123.078 121.223 0.097 0.000 2.661 68 L HA -0.163 4.177 4.340 0.000 0.000 0.236 68 L C 1.746 178.637 176.870 0.034 0.000 1.176 68 L CA 1.104 55.988 54.840 0.072 0.000 0.836 68 L CB -0.536 41.565 42.059 0.069 0.000 0.960 68 L HN 0.325 nan 8.230 nan 0.000 0.455 69 Q N 0.747 120.562 119.800 0.025 0.000 2.396 69 Q HA -0.025 4.315 4.340 0.000 0.000 0.209 69 Q C 1.658 177.652 176.000 -0.009 0.000 0.906 69 Q CA 0.289 56.095 55.803 0.006 0.000 0.927 69 Q CB 0.243 28.982 28.738 0.002 0.000 1.069 69 Q HN 0.540 nan 8.270 nan 0.000 0.523 70 R N -0.619 119.875 120.500 -0.011 0.000 2.582 70 R HA 0.233 4.573 4.340 0.000 0.000 0.285 70 R C -0.056 176.213 176.300 -0.053 0.000 0.940 70 R CA -0.252 55.832 56.100 -0.026 0.000 1.072 70 R CB 0.267 30.553 30.300 -0.023 0.000 1.527 70 R HN 0.051 nan 8.270 nan 0.000 0.538 71 Q N 1.709 121.470 119.800 -0.065 0.000 2.655 71 Q HA 0.332 4.672 4.340 0.000 0.000 0.228 71 Q C 0.435 176.269 176.000 -0.277 0.000 1.186 71 Q CA -0.200 55.489 55.803 -0.190 0.000 1.004 71 Q CB 1.218 29.889 28.738 -0.112 0.000 1.242 71 Q HN 0.252 nan 8.270 nan 0.000 0.558 72 I N 0.598 121.031 120.570 -0.230 0.000 2.335 72 I HA -0.294 3.876 4.170 0.000 0.000 0.251 72 I C 1.829 177.808 176.117 -0.229 0.000 1.129 72 I CA 0.855 62.049 61.300 -0.177 0.000 1.402 72 I CB -0.060 37.872 38.000 -0.113 0.000 1.069 72 I HN 0.461 nan 8.210 nan 0.000 0.424 73 L N 0.324 121.292 121.223 -0.425 0.000 2.349 73 L HA -0.065 4.275 4.340 0.000 0.000 0.220 73 L C 0.647 177.471 176.870 -0.078 0.000 1.130 73 L CA 1.521 56.156 54.840 -0.342 0.000 0.791 73 L CB -0.600 41.173 42.059 -0.478 0.000 0.918 73 L HN -0.029 nan 8.230 nan 0.000 0.444 74 F N -1.665 118.275 119.950 -0.016 0.000 2.457 74 F HA 0.559 5.086 4.527 0.000 0.000 0.330 74 F C 0.851 176.643 175.800 -0.013 0.000 1.069 74 F CA -0.754 57.235 58.000 -0.018 0.000 1.009 74 F CB 1.244 40.230 39.000 -0.023 0.000 1.276 74 F HN -0.159 nan 8.300 nan 0.000 0.492 75 T N -3.953 110.722 114.554 0.201 0.000 2.696 75 T HA 0.224 4.574 4.350 0.000 0.000 0.291 75 T C 0.351 175.093 174.700 0.069 0.000 1.095 75 T CA -0.624 61.537 62.100 0.101 0.000 1.026 75 T CB 1.202 70.108 68.868 0.064 0.000 1.390 75 T HN 0.454 nan 8.240 nan 0.000 0.513 76 T N 0.965 115.546 114.554 0.045 0.000 2.652 76 T HA -0.092 4.258 4.350 0.000 0.000 0.267 76 T C 1.642 176.351 174.700 0.015 0.000 1.039 76 T CA 2.072 64.189 62.100 0.030 0.000 1.153 76 T CB -0.596 68.286 68.868 0.023 0.000 0.863 76 T HN 0.738 nan 8.240 nan 0.000 0.428 77 E N 1.217 121.424 120.200 0.013 0.000 2.267 77 E HA -0.110 4.240 4.350 0.000 0.000 0.197 77 E C 1.604 178.195 176.600 -0.015 0.000 0.998 77 E CA 0.917 57.318 56.400 0.001 0.000 0.830 77 E CB -0.178 29.524 29.700 0.003 0.000 0.751 77 E HN 0.490 nan 8.360 nan 0.000 0.491 78 D N -0.172 120.217 120.400 -0.018 0.000 2.340 78 D HA 0.039 4.679 4.640 0.000 0.000 0.220 78 D C 0.364 176.594 176.300 -0.116 0.000 1.039 78 D CA 0.041 54.000 54.000 -0.068 0.000 0.866 78 D CB 0.119 40.875 40.800 -0.074 0.000 0.913 78 D HN 0.238 nan 8.370 nan 0.000 0.523 79 I N 1.859 122.387 120.570 -0.071 0.000 2.775 79 I HA -0.151 4.019 4.170 0.000 0.000 0.290 79 I C 1.055 177.116 176.117 -0.094 0.000 1.203 79 I CA 0.597 61.849 61.300 -0.080 0.000 1.433 79 I CB 0.386 38.377 38.000 -0.016 0.000 1.354 79 I HN -0.080 nan 8.210 nan 0.000 0.579 80 D N 1.621 121.939 120.400 -0.137 0.000 2.154 80 D HA -0.172 4.468 4.640 0.000 0.000 0.165 80 D C 0.314 176.527 176.300 -0.145 0.000 1.405 80 D CA 1.266 55.198 54.000 -0.114 0.000 1.308 80 D CB -0.428 40.347 40.800 -0.041 0.000 1.265 80 D HN 0.717 nan 8.370 nan 0.000 0.498 81 R N 1.530 121.933 120.500 -0.162 0.000 2.441 81 R HA 0.532 4.872 4.340 0.000 0.000 0.284 81 R C -2.820 173.343 176.300 -0.228 0.000 1.070 81 R CA -1.535 54.471 56.100 -0.157 0.000 1.047 81 R CB -0.139 30.086 30.300 -0.126 0.000 1.016 81 R HN -0.091 nan 8.270 nan 0.000 0.477 82 P HA -0.078 nan 4.420 nan 0.000 0.260 82 P C -0.142 177.008 177.300 -0.251 0.000 1.172 82 P CA 0.322 63.310 63.100 -0.187 0.000 0.760 82 P CB 0.457 32.091 31.700 -0.110 0.000 0.773 83 K N 1.646 121.861 120.400 -0.307 0.000 2.097 83 K HA -0.139 4.181 4.320 0.000 0.000 0.206 83 K C 2.176 178.729 176.600 -0.078 0.000 1.049 83 K CA 1.474 57.540 56.287 -0.369 0.000 0.933 83 K CB -0.481 31.903 32.500 -0.194 0.000 0.717 83 K HN 0.364 nan 8.250 nan 0.000 0.442 84 S N 1.600 117.271 115.700 -0.047 0.000 2.372 84 S HA -0.262 4.208 4.470 0.000 0.000 0.227 84 S C 2.089 176.689 174.600 -0.001 0.000 1.044 84 S CA 2.144 60.342 58.200 -0.004 0.000 1.050 84 S CB -0.101 63.089 63.200 -0.017 0.000 0.901 84 S HN 0.504 nan 8.310 nan 0.000 0.447 85 Q N -0.805 118.976 119.800 -0.031 0.000 2.373 85 Q HA 0.174 4.514 4.340 0.000 0.000 0.210 85 Q C 1.898 177.888 176.000 -0.016 0.000 0.913 85 Q CA 0.793 56.584 55.803 -0.021 0.000 0.911 85 Q CB -0.298 28.421 28.738 -0.031 0.000 1.040 85 Q HN 0.423 nan 8.270 nan 0.000 0.521 86 V N 1.463 121.347 119.914 -0.051 0.000 2.594 86 V HA -0.205 3.915 4.120 0.000 0.000 0.253 86 V C 2.040 178.186 176.094 0.087 0.000 1.069 86 V CA 1.850 64.132 62.300 -0.030 0.000 1.082 86 V CB -0.268 31.457 31.823 -0.162 0.000 0.680 86 V HN 0.369 nan 8.190 nan 0.000 0.469 87 S N -0.629 115.154 115.700 0.137 0.000 2.325 87 S HA -0.229 4.241 4.470 0.000 0.000 0.214 87 S C 1.998 176.646 174.600 0.081 0.000 1.031 87 S CA 1.455 59.761 58.200 0.176 0.000 0.972 87 S CB -0.374 62.941 63.200 0.191 0.000 0.908 87 S HN 0.685 nan 8.310 nan 0.000 0.453 88 Q N 0.982 120.815 119.800 0.054 0.000 2.217 88 Q HA -0.287 4.053 4.340 0.000 0.000 0.209 88 Q C 2.169 178.183 176.000 0.024 0.000 0.988 88 Q CA 1.694 57.516 55.803 0.031 0.000 0.878 88 Q CB -0.156 28.594 28.738 0.020 0.000 0.909 88 Q HN 0.621 nan 8.270 nan 0.000 0.424 89 Q N 0.074 119.890 119.800 0.026 0.000 1.969 89 Q HA -0.170 4.170 4.340 0.000 0.000 0.198 89 Q C 2.240 178.253 176.000 0.021 0.000 0.978 89 Q CA 1.129 56.943 55.803 0.018 0.000 0.830 89 Q CB -0.129 28.617 28.738 0.014 0.000 0.896 89 Q HN 0.295 nan 8.270 nan 0.000 0.431 90 R N 0.129 120.650 120.500 0.035 0.000 2.152 90 R HA -0.080 4.260 4.340 0.000 0.000 0.232 90 R C 2.284 178.589 176.300 0.009 0.000 1.117 90 R CA 0.751 56.866 56.100 0.026 0.000 0.981 90 R CB -0.095 30.230 30.300 0.041 0.000 0.870 90 R HN 0.358 nan 8.270 nan 0.000 0.451 91 L N -0.520 120.711 121.223 0.013 0.000 2.072 91 L HA -0.123 4.217 4.340 0.000 0.000 0.205 91 L C 2.228 179.100 176.870 0.002 0.000 1.079 91 L CA 1.439 56.279 54.840 0.001 0.000 0.752 91 L CB -0.574 41.489 42.059 0.008 0.000 0.906 91 L HN 0.208 nan 8.230 nan 0.000 0.436 92 T N -0.610 113.949 114.554 0.007 0.000 2.720 92 T HA -0.249 4.101 4.350 0.000 0.000 0.268 92 T C 1.870 176.570 174.700 -0.001 0.000 1.037 92 T CA 1.364 63.468 62.100 0.006 0.000 1.144 92 T CB -0.203 68.668 68.868 0.006 0.000 0.864 92 T HN 0.409 nan 8.240 nan 0.000 0.444 93 Q N 0.082 119.880 119.800 -0.003 0.000 2.124 93 Q HA -0.048 4.292 4.340 0.000 0.000 0.202 93 Q C 2.321 178.312 176.000 -0.015 0.000 0.977 93 Q CA 0.980 56.778 55.803 -0.008 0.000 0.850 93 Q CB -0.325 28.409 28.738 -0.007 0.000 0.901 93 Q HN 0.357 nan 8.270 nan 0.000 0.429 94 L N 0.553 121.765 121.223 -0.017 0.000 2.007 94 L HA 0.001 4.341 4.340 0.000 0.000 0.205 94 L C 0.491 177.349 176.870 -0.019 0.000 1.073 94 L CA 1.562 56.386 54.840 -0.026 0.000 0.744 94 L CB 0.121 42.159 42.059 -0.036 0.000 0.898 94 L HN 0.074 nan 8.230 nan 0.000 0.435 95 N N -1.180 117.518 118.700 -0.004 0.000 2.609 95 N HA 0.260 5.000 4.740 0.000 0.000 0.268 95 N C -2.367 173.153 175.510 0.017 0.000 1.106 95 N CA -1.404 51.654 53.050 0.012 0.000 0.823 95 N CB 1.673 40.191 38.487 0.051 0.000 1.263 95 N HN -0.005 nan 8.380 nan 0.000 0.533 96 P HA 0.119 nan 4.420 nan 0.000 0.230 96 P C 0.250 177.559 177.300 0.015 0.000 1.168 96 P CA 0.548 63.652 63.100 0.006 0.000 0.793 96 P CB 0.498 32.195 31.700 -0.005 0.000 0.851 97 D N 0.180 120.594 120.400 0.024 0.000 2.392 97 D HA -0.014 4.626 4.640 0.000 0.000 0.228 97 D C 1.103 177.436 176.300 0.055 0.000 1.003 97 D CA 0.622 54.645 54.000 0.039 0.000 0.917 97 D CB -0.218 40.614 40.800 0.054 0.000 0.890 97 D HN 0.350 nan 8.370 nan 0.000 0.532 98 I N -2.201 118.400 120.570 0.052 0.000 2.693 98 I HA 0.427 4.597 4.170 0.000 0.000 0.303 98 I C -0.255 175.879 176.117 0.027 0.000 1.025 98 I CA -1.349 59.978 61.300 0.045 0.000 1.086 98 I CB 1.731 39.764 38.000 0.055 0.000 1.268 98 I HN -0.455 nan 8.210 nan 0.000 0.440 99 Q N 4.704 124.516 119.800 0.020 0.000 2.369 99 Q HA 0.416 4.756 4.340 0.000 0.000 0.247 99 Q C -1.212 174.796 176.000 0.014 0.000 1.083 99 Q CA 0.119 55.931 55.803 0.015 0.000 0.905 99 Q CB 0.378 29.123 28.738 0.011 0.000 1.305 99 Q HN 0.711 nan 8.270 nan 0.000 0.465 100 L N 4.095 125.327 121.223 0.014 0.000 2.397 100 L HA 0.301 4.641 4.340 0.000 0.000 0.263 100 L C -0.039 176.839 176.870 0.013 0.000 1.136 100 L CA -0.439 54.410 54.840 0.015 0.000 1.019 100 L CB 0.324 42.393 42.059 0.016 0.000 1.352 100 L HN 0.440 nan 8.230 nan 0.000 0.420 101 T N 2.433 116.994 114.554 0.012 0.000 2.840 101 T HA 0.298 4.648 4.350 0.000 0.000 0.276 101 T C 0.882 175.589 174.700 0.011 0.000 0.912 101 T CA -0.212 61.894 62.100 0.010 0.000 1.116 101 T CB 0.545 69.419 68.868 0.009 0.000 0.895 101 T HN 0.629 nan 8.240 nan 0.000 0.570 102 A N 3.722 126.548 122.820 0.011 0.000 2.256 102 A HA 0.763 5.083 4.320 0.000 0.000 0.276 102 A C 0.228 177.817 177.584 0.008 0.000 1.259 102 A CA -0.437 51.607 52.037 0.012 0.000 0.813 102 A CB 0.307 19.313 19.000 0.009 0.000 1.200 102 A HN 0.794 nan 8.150 nan 0.000 0.506 103 L N -1.000 120.227 121.223 0.006 0.000 3.390 103 L HA 0.106 4.446 4.340 0.000 0.000 0.223 103 L C 0.180 177.050 176.870 0.000 0.000 0.985 103 L CA -0.102 54.740 54.840 0.003 0.000 1.289 103 L CB 0.708 42.771 42.059 0.006 0.000 1.682 103 L HN 0.958 nan 8.230 nan 0.000 0.675 104 Q N 1.801 121.597 119.800 -0.006 0.000 2.319 104 Q HA 0.016 4.356 4.340 0.000 0.000 0.217 104 Q C 0.448 176.443 176.000 -0.008 0.000 0.924 104 Q CA 0.405 56.201 55.803 -0.012 0.000 0.964 104 Q CB 0.352 29.078 28.738 -0.020 0.000 1.025 104 Q HN 0.634 nan 8.270 nan 0.000 0.465 105 Q N 0.135 119.933 119.800 -0.003 0.000 2.547 105 Q HA 0.316 4.656 4.340 0.000 0.000 0.181 105 Q C -0.628 175.372 176.000 -0.000 0.000 1.005 105 Q CA -0.724 55.078 55.803 -0.002 0.000 1.005 105 Q CB 1.148 29.886 28.738 -0.000 0.000 1.574 105 Q HN 0.146 nan 8.270 nan 0.000 0.499 106 R N 1.314 121.814 120.500 0.000 0.000 2.818 106 R HA 0.299 4.639 4.340 0.000 0.000 0.258 106 R C -1.038 175.262 176.300 0.000 0.000 1.797 106 R CA -0.249 55.852 56.100 0.001 0.000 1.532 106 R CB 0.040 30.341 30.300 0.001 0.000 1.413 106 R HN 0.657 nan 8.270 nan 0.000 0.622 107 L N 3.091 124.314 121.223 0.001 0.000 2.862 107 L HA -0.150 4.190 4.340 0.000 0.000 0.297 107 L C -0.356 176.514 176.870 -0.001 0.000 1.190 107 L CA 1.288 56.128 54.840 0.001 0.000 0.902 107 L CB -0.077 41.983 42.059 0.001 0.000 1.236 107 L HN 0.671 nan 8.230 nan 0.000 0.485 108 T N 1.286 115.840 114.554 0.001 0.000 2.786 108 T HA 0.537 4.887 4.350 0.000 0.000 0.316 108 T C 0.403 175.104 174.700 0.002 0.000 1.503 108 T CA -0.208 61.892 62.100 0.000 0.000 1.019 108 T CB 1.578 70.446 68.868 -0.000 0.000 1.415 108 T HN 1.000 nan 8.240 nan 0.000 0.496 109 G N 1.488 110.290 108.800 0.003 0.000 2.652 109 G HA2 -0.310 3.650 3.960 0.000 0.000 0.318 109 G HA3 -0.310 3.650 3.960 0.000 0.000 0.318 109 G C 0.796 175.700 174.900 0.006 0.000 1.295 109 G CA 0.990 46.092 45.100 0.004 0.000 0.999 109 G HN 0.728 nan 8.290 nan 0.000 0.548 110 E N 0.702 120.906 120.200 0.006 0.000 2.208 110 E HA 0.053 4.403 4.350 0.000 0.000 0.193 110 E C 2.950 179.554 176.600 0.008 0.000 0.988 110 E CA 1.538 57.942 56.400 0.008 0.000 0.828 110 E CB -0.705 28.999 29.700 0.007 0.000 0.763 110 E HN 0.754 nan 8.360 nan 0.000 0.478 111 A N 1.310 124.134 122.820 0.006 0.000 1.908 111 A HA -0.178 4.142 4.320 0.000 0.000 0.218 111 A C 2.245 179.834 177.584 0.007 0.000 1.181 111 A CA 1.384 53.425 52.037 0.006 0.000 0.627 111 A CB -0.579 18.424 19.000 0.004 0.000 0.818 111 A HN 0.259 nan 8.150 nan 0.000 0.445 112 L N -0.175 121.052 121.223 0.007 0.000 2.005 112 L HA -0.098 4.242 4.340 0.000 0.000 0.207 112 L C 2.216 179.093 176.870 0.012 0.000 1.072 112 L CA 2.292 57.137 54.840 0.007 0.000 0.744 112 L CB -0.599 41.462 42.059 0.005 0.000 0.895 112 L HN 0.328 nan 8.230 nan 0.000 0.433 113 K N -0.263 120.145 120.400 0.013 0.000 2.127 113 K HA -0.211 4.109 4.320 0.000 0.000 0.208 113 K C 1.720 178.331 176.600 0.019 0.000 1.047 113 K CA 1.751 58.049 56.287 0.018 0.000 0.927 113 K CB -0.374 32.136 32.500 0.017 0.000 0.716 113 K HN 0.516 nan 8.250 nan 0.000 0.450 114 D N 0.393 120.803 120.400 0.015 0.000 2.120 114 D HA -0.077 4.563 4.640 0.000 0.000 0.202 114 D C 1.911 178.220 176.300 0.016 0.000 0.972 114 D CA 1.101 55.110 54.000 0.015 0.000 0.837 114 D CB -0.143 40.664 40.800 0.012 0.000 0.989 114 D HN 0.169 nan 8.370 nan 0.000 0.469 115 A N 1.021 123.850 122.820 0.014 0.000 2.024 115 A HA -0.129 4.191 4.320 0.000 0.000 0.220 115 A C 2.514 180.108 177.584 0.018 0.000 1.164 115 A CA 1.039 53.085 52.037 0.014 0.000 0.643 115 A CB -0.622 18.385 19.000 0.012 0.000 0.806 115 A HN 0.124 nan 8.150 nan 0.000 0.451 116 V N -0.361 119.566 119.914 0.022 0.000 2.270 116 V HA -0.207 3.913 4.120 0.000 0.000 0.245 116 V C 3.069 179.183 176.094 0.033 0.000 1.043 116 V CA 1.874 64.192 62.300 0.031 0.000 1.014 116 V CB -1.251 30.595 31.823 0.038 0.000 0.645 116 V HN 0.600 nan 8.190 nan 0.000 0.447 117 A N 0.109 122.947 122.820 0.031 0.000 1.940 117 A HA -0.249 4.071 4.320 0.000 0.000 0.219 117 A C 2.341 179.938 177.584 0.021 0.000 1.176 117 A CA 1.939 53.993 52.037 0.029 0.000 0.631 117 A CB -0.518 18.498 19.000 0.026 0.000 0.814 117 A HN 0.546 nan 8.150 nan 0.000 0.446 118 R N -0.184 120.326 120.500 0.018 0.000 2.092 118 R HA 0.076 4.416 4.340 0.000 0.000 0.231 118 R C 1.145 177.453 176.300 0.012 0.000 1.119 118 R CA 0.679 56.787 56.100 0.013 0.000 0.970 118 R CB -0.552 29.755 30.300 0.012 0.000 0.864 118 R HN 0.472 nan 8.270 nan 0.000 0.440 119 A N 1.511 124.340 122.820 0.016 0.000 2.388 119 A HA 0.069 4.389 4.320 0.000 0.000 0.257 119 A C 0.230 177.823 177.584 0.015 0.000 1.095 119 A CA -0.474 51.572 52.037 0.015 0.000 0.791 119 A CB 0.506 19.517 19.000 0.018 0.000 1.029 119 A HN 0.101 nan 8.150 nan 0.000 0.489 120 D N 0.470 120.874 120.400 0.008 0.000 2.183 120 D HA 0.061 4.701 4.640 0.000 0.000 0.205 120 D C 0.074 176.378 176.300 0.007 0.000 0.962 120 D CA 1.460 55.462 54.000 0.003 0.000 0.849 120 D CB 0.243 41.040 40.800 -0.006 0.000 0.978 120 D HN 0.244 nan 8.370 nan 0.000 0.488 121 V N 1.169 121.090 119.914 0.011 0.000 2.760 121 V HA 0.280 4.400 4.120 0.000 0.000 0.309 121 V C -0.248 175.861 176.094 0.025 0.000 1.077 121 V CA -0.815 61.496 62.300 0.019 0.000 0.910 121 V CB 2.994 34.823 31.823 0.010 0.000 1.008 121 V HN -0.261 nan 8.190 nan 0.000 0.424 122 V N 5.365 125.301 119.914 0.036 0.000 2.483 122 V HA 0.518 4.638 4.120 0.000 0.000 0.295 122 V C -0.363 175.746 176.094 0.025 0.000 1.035 122 V CA -0.566 61.752 62.300 0.031 0.000 0.896 122 V CB 1.873 33.718 31.823 0.037 0.000 0.986 122 V HN 0.599 nan 8.190 nan 0.000 0.447 123 L N 4.079 125.311 121.223 0.015 0.000 2.298 123 L HA 0.475 4.815 4.340 0.000 0.000 0.284 123 L C -0.312 176.554 176.870 -0.005 0.000 1.013 123 L CA -0.419 54.426 54.840 0.009 0.000 0.824 123 L CB 1.672 43.738 42.059 0.012 0.000 1.221 123 L HN 0.633 nan 8.230 nan 0.000 0.418 124 D N 2.860 123.246 120.400 -0.023 0.000 2.317 124 D HA 0.136 4.776 4.640 0.000 0.000 0.252 124 D C -0.287 175.990 176.300 -0.038 0.000 1.174 124 D CA -0.175 53.796 54.000 -0.049 0.000 0.866 124 D CB 1.464 42.203 40.800 -0.103 0.000 1.127 124 D HN 0.547 nan 8.370 nan 0.000 0.467 125 C N 3.039 122.322 119.300 -0.028 0.000 3.245 125 C HA 0.133 4.593 4.460 0.000 0.000 0.254 125 C C 0.590 175.570 174.990 -0.017 0.000 1.931 125 C CA -0.405 58.603 59.018 -0.016 0.000 1.726 125 C CB -0.808 26.931 27.740 -0.001 0.000 3.348 125 C HN 0.714 nan 8.230 nan 0.000 0.458 126 T N -2.097 112.437 114.554 -0.034 0.000 3.316 126 T HA 0.162 4.512 4.350 0.000 0.000 0.341 126 T C -0.147 174.528 174.700 -0.043 0.000 1.397 126 T CA 0.040 62.121 62.100 -0.031 0.000 1.085 126 T CB -0.028 68.816 68.868 -0.039 0.000 1.160 126 T HN 0.256 nan 8.240 nan 0.000 0.694 127 D N 3.821 124.205 120.400 -0.028 0.000 2.551 127 D HA 0.010 4.650 4.640 0.000 0.000 0.248 127 D C 0.115 176.392 176.300 -0.038 0.000 1.238 127 D CA 0.666 54.647 54.000 -0.032 0.000 1.236 127 D CB -0.470 40.322 40.800 -0.014 0.000 1.133 127 D HN 0.850 nan 8.370 nan 0.000 0.504 128 N N 1.781 120.446 118.700 -0.058 0.000 2.718 128 N HA -0.021 4.719 4.740 0.000 0.000 0.260 128 N C 0.200 175.661 175.510 -0.081 0.000 1.089 128 N CA -0.556 52.459 53.050 -0.058 0.000 1.021 128 N CB 0.750 39.214 38.487 -0.038 0.000 1.618 128 N HN -0.122 nan 8.380 nan 0.000 0.554 129 M N 3.962 123.508 119.600 -0.090 0.000 2.065 129 M HA 0.074 4.554 4.480 0.000 0.000 0.259 129 M C 1.827 178.096 176.300 -0.051 0.000 1.069 129 M CA 2.684 57.928 55.300 -0.093 0.000 1.110 129 M CB -0.791 31.726 32.600 -0.139 0.000 1.328 129 M HN 0.781 nan 8.290 nan 0.000 0.405 130 A N -1.078 121.718 122.820 -0.040 0.000 1.884 130 A HA -0.260 4.060 4.320 0.000 0.000 0.219 130 A C 2.247 179.818 177.584 -0.022 0.000 1.197 130 A CA 2.815 54.840 52.037 -0.020 0.000 0.637 130 A CB -1.656 17.334 19.000 -0.016 0.000 0.827 130 A HN 0.622 nan 8.150 nan 0.000 0.450 131 T N -0.449 114.083 114.554 -0.036 0.000 2.746 131 T HA -0.149 4.201 4.350 0.000 0.000 0.267 131 T C 2.023 176.686 174.700 -0.061 0.000 1.039 131 T CA 1.501 63.577 62.100 -0.040 0.000 1.142 131 T CB -0.274 68.570 68.868 -0.040 0.000 0.866 131 T HN 0.529 nan 8.240 nan 0.000 0.444 132 R N 0.856 121.293 120.500 -0.105 0.000 2.080 132 R HA -0.113 4.227 4.340 0.000 0.000 0.236 132 R C 2.763 178.998 176.300 -0.108 0.000 1.137 132 R CA 1.248 57.231 56.100 -0.194 0.000 0.943 132 R CB -0.374 29.679 30.300 -0.411 0.000 0.846 132 R HN 0.352 nan 8.270 nan 0.000 0.431 133 Q N 0.693 120.492 119.800 -0.000 0.000 2.096 133 Q HA -0.255 4.085 4.340 0.000 0.000 0.208 133 Q C 1.983 177.997 176.000 0.023 0.000 0.993 133 Q CA 1.833 57.685 55.803 0.082 0.000 0.862 133 Q CB -0.286 28.502 28.738 0.085 0.000 0.915 133 Q HN 0.503 nan 8.270 nan 0.000 0.416 134 E N 0.239 120.438 120.200 -0.002 0.000 2.017 134 E HA -0.141 4.209 4.350 0.000 0.000 0.193 134 E C 2.130 178.720 176.600 -0.016 0.000 0.997 134 E CA 0.952 57.348 56.400 -0.007 0.000 0.804 134 E CB -0.177 29.518 29.700 -0.008 0.000 0.757 134 E HN 0.324 nan 8.360 nan 0.000 0.448 135 I N 1.180 121.731 120.570 -0.032 0.000 2.248 135 I HA -0.321 3.849 4.170 0.000 0.000 0.248 135 I C 2.435 178.533 176.117 -0.031 0.000 1.107 135 I CA 1.449 62.729 61.300 -0.033 0.000 1.373 135 I CB -0.531 37.435 38.000 -0.057 0.000 1.055 135 I HN 0.283 nan 8.210 nan 0.000 0.418 136 N N 1.115 119.788 118.700 -0.046 0.000 2.028 136 N HA -0.176 4.564 4.740 0.000 0.000 0.194 136 N C 1.921 177.392 175.510 -0.066 0.000 1.050 136 N CA 1.935 54.955 53.050 -0.050 0.000 0.848 136 N CB -0.231 38.258 38.487 0.002 0.000 1.038 136 N HN 0.290 nan 8.380 nan 0.000 0.423 137 A N 0.279 123.074 122.820 -0.042 0.000 1.958 137 A HA -0.160 4.160 4.320 0.000 0.000 0.221 137 A C 2.309 179.876 177.584 -0.027 0.000 1.178 137 A CA 2.333 54.343 52.037 -0.045 0.000 0.642 137 A CB -1.425 17.564 19.000 -0.019 0.000 0.816 137 A HN 0.529 nan 8.150 nan 0.000 0.453 138 A N -1.023 121.793 122.820 -0.007 0.000 1.832 138 A HA -0.165 4.155 4.320 0.000 0.000 0.214 138 A C 2.337 179.948 177.584 0.044 0.000 1.200 138 A CA 1.614 53.661 52.037 0.016 0.000 0.610 138 A CB -1.451 17.559 19.000 0.016 0.000 0.842 138 A HN 0.638 nan 8.150 nan 0.000 0.444 139 C N -0.906 118.426 119.300 0.053 0.000 2.401 139 C HA -0.108 4.352 4.460 0.000 0.000 0.276 139 C C 2.784 177.915 174.990 0.236 0.000 1.233 139 C CA 1.242 60.341 59.018 0.135 0.000 1.753 139 C CB -1.392 26.433 27.740 0.142 0.000 2.029 139 C HN 0.461 nan 8.230 nan 0.000 0.478 140 V N 1.352 121.287 119.914 0.034 0.000 2.270 140 V HA -0.201 3.919 4.120 0.000 0.000 0.245 140 V C 2.748 178.947 176.094 0.175 0.000 1.043 140 V CA 2.235 64.489 62.300 -0.076 0.000 1.014 140 V CB -1.479 30.060 31.823 -0.473 0.000 0.645 140 V HN 0.582 nan 8.190 nan 0.000 0.447 141 A N 0.191 123.054 122.820 0.072 0.000 1.917 141 A HA -0.144 4.176 4.320 0.000 0.000 0.219 141 A C 1.872 179.532 177.584 0.126 0.000 1.182 141 A CA 1.850 53.939 52.037 0.086 0.000 0.633 141 A CB -0.619 18.408 19.000 0.044 0.000 0.819 141 A HN 0.581 nan 8.150 nan 0.000 0.448 142 L N -0.732 120.572 121.223 0.136 0.000 2.848 142 L HA 0.163 4.503 4.340 0.000 0.000 0.240 142 L C -0.279 176.679 176.870 0.147 0.000 1.232 142 L CA -0.428 54.483 54.840 0.119 0.000 1.031 142 L CB -0.698 41.411 42.059 0.083 0.000 1.338 142 L HN 0.280 nan 8.230 nan 0.000 0.509 143 N N 1.242 120.085 118.700 0.239 0.000 2.702 143 N HA -0.157 4.583 4.740 0.000 0.000 0.255 143 N C -0.145 175.418 175.510 0.089 0.000 0.983 143 N CA 1.098 54.257 53.050 0.181 0.000 0.768 143 N CB -0.944 37.568 38.487 0.042 0.000 0.918 143 N HN 0.330 nan 8.380 nan 0.000 0.540 144 T N 1.119 115.788 114.554 0.191 0.000 2.791 144 T HA 0.338 4.688 4.350 0.000 0.000 0.288 144 T C -2.314 172.485 174.700 0.166 0.000 0.999 144 T CA -1.201 60.969 62.100 0.116 0.000 0.952 144 T CB 2.120 71.049 68.868 0.102 0.000 0.938 144 T HN -0.086 nan 8.240 nan 0.000 0.444 145 P HA 0.059 nan 4.420 nan 0.000 0.264 145 P C -0.966 176.422 177.300 0.147 0.000 1.173 145 P CA -0.271 62.873 63.100 0.074 0.000 0.761 145 P CB 0.381 32.079 31.700 -0.003 0.000 0.794 146 L N 4.754 126.099 121.223 0.204 0.000 2.381 146 L HA 0.600 4.940 4.340 0.000 0.000 0.268 146 L C -1.272 175.662 176.870 0.107 0.000 0.997 146 L CA -0.378 54.548 54.840 0.143 0.000 0.818 146 L CB 1.593 43.741 42.059 0.149 0.000 1.310 146 L HN 0.228 nan 8.230 nan 0.000 0.416 147 I N 4.282 124.886 120.570 0.058 0.000 2.495 147 I HA 0.303 4.473 4.170 0.000 0.000 0.277 147 I C -0.280 175.847 176.117 0.016 0.000 1.045 147 I CA -0.363 60.965 61.300 0.046 0.000 1.135 147 I CB 1.644 39.666 38.000 0.036 0.000 1.241 147 I HN 0.705 nan 8.210 nan 0.000 0.469 148 T N 2.413 116.971 114.554 0.006 0.000 2.918 148 T HA 0.904 5.254 4.350 0.000 0.000 0.283 148 T C -0.085 174.619 174.700 0.006 0.000 1.001 148 T CA -0.708 61.364 62.100 -0.045 0.000 1.041 148 T CB 2.493 71.266 68.868 -0.159 0.000 1.028 148 T HN 0.636 nan 8.240 nan 0.000 0.511 149 A N 1.004 123.820 122.820 -0.007 0.000 2.601 149 A HA 0.852 5.172 4.320 0.000 0.000 0.291 149 A C -0.522 177.073 177.584 0.019 0.000 1.075 149 A CA -0.725 51.333 52.037 0.035 0.000 0.671 149 A CB 1.132 20.159 19.000 0.045 0.000 1.277 149 A HN 1.696 nan 8.150 nan 0.000 0.417 150 S N -0.909 114.818 115.700 0.045 0.000 2.643 150 S HA 0.995 5.465 4.470 0.000 0.000 0.270 150 S C -0.657 173.970 174.600 0.046 0.000 1.166 150 S CA -0.221 57.997 58.200 0.030 0.000 0.815 150 S CB 1.262 64.477 63.200 0.025 0.000 1.139 150 S HN 2.622 nan 8.310 nan 0.000 0.472 151 A N 0.116 122.955 122.820 0.030 0.000 2.577 151 A HA 0.782 5.102 4.320 0.000 0.000 0.297 151 A C -1.057 176.534 177.584 0.012 0.000 1.060 151 A CA -0.340 51.715 52.037 0.031 0.000 0.697 151 A CB 1.149 20.168 19.000 0.032 0.000 1.281 151 A HN 2.257 nan 8.150 nan 0.000 0.402 152 V N 0.097 120.018 119.914 0.011 0.000 2.733 152 V HA 0.875 4.995 4.120 0.000 0.000 0.306 152 V C 0.832 176.929 176.094 0.005 0.000 1.084 152 V CA 0.345 62.648 62.300 0.006 0.000 0.905 152 V CB 0.676 32.511 31.823 0.019 0.000 1.010 152 V HN 2.882 nan 8.190 nan 0.000 0.424 153 G N 3.778 112.567 108.800 -0.018 0.000 2.952 153 G HA2 -0.364 3.596 3.960 0.000 0.000 0.346 153 G HA3 -0.364 3.596 3.960 0.000 0.000 0.346 153 G C 0.150 174.962 174.900 -0.147 0.000 1.191 153 G CA 1.662 46.754 45.100 -0.013 0.000 0.961 153 G HN 1.275 nan 8.290 nan 0.000 0.588 154 F N 2.944 122.850 119.950 -0.072 0.000 2.729 154 F HA 0.531 5.058 4.527 0.000 0.000 0.315 154 F C 1.421 177.097 175.800 -0.206 0.000 1.102 154 F CA 0.164 58.089 58.000 -0.127 0.000 1.204 154 F CB 1.065 39.968 39.000 -0.163 0.000 1.052 154 F HN 0.578 nan 8.300 nan 0.000 0.551 155 G N -0.376 108.431 108.800 0.013 0.000 2.454 155 G HA2 0.628 4.588 3.960 0.000 0.000 0.329 155 G HA3 0.628 4.588 3.960 0.000 0.000 0.329 155 G C -0.698 174.214 174.900 0.020 0.000 1.177 155 G CA -0.725 44.343 45.100 -0.053 0.000 0.951 155 G HN 0.231 nan 8.290 nan 0.000 0.485 156 G N -0.851 107.979 108.800 0.051 0.000 2.720 156 G HA2 0.614 4.574 3.960 0.000 0.000 0.295 156 G HA3 0.614 4.574 3.960 0.000 0.000 0.295 156 G C -1.227 173.751 174.900 0.131 0.000 1.437 156 G CA -0.601 44.565 45.100 0.110 0.000 0.886 156 G HN 0.643 nan 8.290 nan 0.000 0.509 157 Q N -0.843 119.040 119.800 0.139 0.000 2.484 157 Q HA 0.785 5.125 4.340 0.000 0.000 0.285 157 Q C -1.572 174.529 176.000 0.168 0.000 1.097 157 Q CA -1.046 54.858 55.803 0.167 0.000 0.802 157 Q CB 3.288 32.123 28.738 0.162 0.000 1.444 157 Q HN 0.629 nan 8.270 nan 0.000 0.429 158 L N 1.532 122.864 121.223 0.182 0.000 2.705 158 L HA 0.558 4.898 4.340 0.000 0.000 0.260 158 L C -1.937 175.020 176.870 0.145 0.000 0.921 158 L CA -0.295 54.634 54.840 0.149 0.000 0.948 158 L CB 1.997 44.146 42.059 0.150 0.000 1.427 158 L HN 0.810 nan 8.230 nan 0.000 0.432 159 M N 4.047 123.726 119.600 0.131 0.000 2.501 159 M HA 0.822 5.303 4.480 0.000 0.000 0.293 159 M C -1.762 174.607 176.300 0.115 0.000 1.192 159 M CA -0.898 54.482 55.300 0.133 0.000 0.886 159 M CB 2.324 35.026 32.600 0.171 0.000 1.710 159 M HN 0.269 nan 8.290 nan 0.000 0.457 160 V N 4.367 124.345 119.914 0.107 0.000 2.347 160 V HA 0.488 4.608 4.120 0.000 0.000 0.280 160 V C -0.520 175.660 176.094 0.144 0.000 1.021 160 V CA -0.495 61.865 62.300 0.101 0.000 0.847 160 V CB 1.504 33.364 31.823 0.060 0.000 0.990 160 V HN 0.765 nan 8.190 nan 0.000 0.444 161 L N 5.717 127.064 121.223 0.207 0.000 2.298 161 L HA 0.637 4.977 4.340 0.000 0.000 0.284 161 L C 0.334 177.432 176.870 0.379 0.000 1.013 161 L CA -0.260 54.800 54.840 0.367 0.000 0.824 161 L CB 1.846 44.170 42.059 0.441 0.000 1.221 161 L HN 0.730 nan 8.230 nan 0.000 0.418 162 T N -0.501 114.106 114.554 0.088 0.000 2.885 162 T HA 0.458 4.808 4.350 0.000 0.000 0.285 162 T C -2.035 171.962 174.700 -1.171 0.000 1.019 162 T CA -2.105 59.775 62.100 -0.367 0.000 1.010 162 T CB 2.262 71.003 68.868 -0.211 0.000 1.022 162 T HN 0.184 nan 8.240 nan 0.000 0.466 163 P HA -0.221 nan 4.420 nan 0.000 0.232 163 P C -1.572 174.901 177.300 -1.378 0.000 1.135 163 P CA 2.185 64.366 63.100 -1.533 0.000 0.969 163 P CB -1.176 30.150 31.700 -0.623 0.000 0.777 164 P HA -0.163 nan 4.420 nan 0.000 0.217 164 P C -0.192 177.019 177.300 -0.149 0.000 1.148 164 P CA 1.524 64.431 63.100 -0.323 0.000 0.828 164 P CB -0.594 31.002 31.700 -0.173 0.000 0.783 165 W N -2.386 118.927 121.300 0.021 0.000 4.435 165 W HA -0.236 4.424 4.660 0.000 0.000 0.351 165 W C 1.349 177.882 176.519 0.023 0.000 1.319 165 W CA 0.013 57.374 57.345 0.027 0.000 0.791 165 W CB -2.506 26.971 29.460 0.028 0.000 2.419 165 W HN 0.147 nan 8.180 nan 0.000 1.406 166 E N 0.497 120.803 120.200 0.176 0.000 2.049 166 E HA -0.260 4.090 4.350 0.000 0.000 0.198 166 E C 1.957 178.628 176.600 0.119 0.000 1.007 166 E CA 1.807 58.274 56.400 0.111 0.000 0.809 166 E CB 0.093 29.827 29.700 0.056 0.000 0.749 166 E HN 0.209 nan 8.360 nan 0.000 0.450 167 Q N -0.339 119.540 119.800 0.132 0.000 2.442 167 Q HA 0.215 4.555 4.340 0.000 0.000 0.175 167 Q C 0.932 177.014 176.000 0.136 0.000 1.096 167 Q CA 0.393 56.263 55.803 0.112 0.000 1.009 167 Q CB -0.754 28.049 28.738 0.108 0.000 2.678 167 Q HN 0.279 nan 8.270 nan 0.000 0.509 168 G N -0.409 108.457 108.800 0.110 0.000 2.608 168 G HA2 0.315 4.275 3.960 0.000 0.000 0.212 168 G HA3 0.315 4.275 3.960 0.000 0.000 0.212 168 G C 0.046 175.001 174.900 0.090 0.000 1.572 168 G CA 0.526 45.676 45.100 0.083 0.000 1.064 168 G HN 0.803 nan 8.290 nan 0.000 0.556 169 C N -4.910 114.404 119.300 0.023 0.000 3.295 169 C HA 0.557 5.017 4.460 0.000 0.000 0.341 169 C C 0.969 175.995 174.990 0.061 0.000 1.418 169 C CA -0.924 58.060 59.018 -0.057 0.000 1.240 169 C CB 0.076 27.651 27.740 -0.275 0.000 1.562 169 C HN 0.696 nan 8.230 nan 0.000 0.457 170 Y N 1.111 121.382 120.300 -0.048 0.000 2.274 170 Y HA 0.031 4.581 4.550 0.000 0.000 0.290 170 Y C 2.768 178.718 175.900 0.084 0.000 1.145 170 Y CA 2.518 60.645 58.100 0.045 0.000 1.203 170 Y CB -0.268 38.205 38.460 0.021 0.000 0.984 170 Y HN 0.817 nan 8.280 nan 0.000 0.533 171 R N -1.195 119.342 120.500 0.062 0.000 2.148 171 R HA -0.118 4.222 4.340 0.000 0.000 0.223 171 R C 2.163 178.445 176.300 -0.031 0.000 1.088 171 R CA 1.489 57.598 56.100 0.014 0.000 0.985 171 R CB -0.659 29.642 30.300 0.002 0.000 0.880 171 R HN 0.398 nan 8.270 nan 0.000 0.451 172 C N -0.049 119.225 119.300 -0.043 0.000 2.440 172 C HA -0.024 4.436 4.460 0.000 0.000 0.278 172 C C 2.317 177.251 174.990 -0.094 0.000 1.295 172 C CA 0.209 59.194 59.018 -0.054 0.000 1.738 172 C CB -0.786 26.936 27.740 -0.031 0.000 1.987 172 C HN 0.526 nan 8.230 nan 0.000 0.492 173 L N -1.978 119.181 121.223 -0.106 0.000 2.341 173 L HA 0.168 4.508 4.340 0.000 0.000 0.214 173 L C -0.182 176.451 176.870 -0.394 0.000 1.115 173 L CA 1.318 56.043 54.840 -0.192 0.000 0.820 173 L CB -0.058 41.952 42.059 -0.081 0.000 0.944 173 L HN 0.444 nan 8.230 nan 0.000 0.452 174 W N -0.881 120.220 121.300 -0.331 0.000 2.604 174 W HA 0.375 5.035 4.660 0.000 0.000 0.302 174 W C -2.060 174.355 176.519 -0.173 0.000 1.013 174 W CA -0.949 56.224 57.345 -0.286 0.000 1.338 174 W CB 1.103 30.292 29.460 -0.450 0.000 1.233 174 W HN -0.194 nan 8.180 nan 0.000 0.390 175 P HA -0.022 nan 4.420 nan 0.000 0.255 175 P C -0.190 177.160 177.300 0.083 0.000 1.248 175 P CA 1.015 64.137 63.100 0.036 0.000 0.807 175 P CB 0.599 32.289 31.700 -0.018 0.000 1.150 176 D N -0.636 119.866 120.400 0.170 0.000 2.646 176 D HA 0.158 4.798 4.640 0.000 0.000 0.245 176 D C -0.330 176.111 176.300 0.234 0.000 1.099 176 D CA -0.556 53.551 54.000 0.178 0.000 0.849 176 D CB 1.367 42.263 40.800 0.160 0.000 1.448 176 D HN -0.198 nan 8.370 nan 0.000 0.489 188 G N -0.371 108.431 108.800 0.003 0.000 2.531 188 G HA2 0.737 4.697 3.960 0.000 0.000 0.313 188 G HA3 0.737 4.697 3.960 0.000 0.000 0.313 188 G C -0.265 174.617 174.900 -0.030 0.000 1.238 188 G CA 0.028 45.122 45.100 -0.010 0.000 0.994 188 G HN 1.320 nan 8.290 nan 0.000 0.493 189 V N -2.544 117.333 119.914 -0.060 0.000 3.087 189 V HA 0.649 4.769 4.120 0.000 0.000 0.306 189 V C -0.392 175.597 176.094 -0.175 0.000 1.187 189 V CA -1.081 61.154 62.300 -0.108 0.000 0.999 189 V CB 1.298 33.079 31.823 -0.070 0.000 1.049 189 V HN 0.584 nan 8.190 nan 0.000 0.431 190 V N 2.054 121.793 119.914 -0.291 0.000 2.509 190 V HA 0.512 4.632 4.120 0.000 0.000 0.284 190 V C 1.657 177.647 176.094 -0.173 0.000 1.047 190 V CA 0.914 63.008 62.300 -0.342 0.000 0.952 190 V CB 1.125 32.540 31.823 -0.679 0.000 0.988 190 V HN 1.201 nan 8.190 nan 0.000 0.469 191 G N 5.160 113.892 108.800 -0.114 0.000 2.545 191 G HA2 -0.145 3.815 3.960 0.000 0.000 0.217 191 G HA3 -0.145 3.815 3.960 0.000 0.000 0.217 191 G C -0.488 174.389 174.900 -0.037 0.000 1.218 191 G CA 1.111 46.176 45.100 -0.058 0.000 0.787 191 G HN 0.703 nan 8.290 nan 0.000 0.571 192 P HA -0.058 nan 4.420 nan 0.000 0.218 192 P C 1.926 179.253 177.300 0.046 0.000 1.146 192 P CA 0.777 63.887 63.100 0.017 0.000 0.813 192 P CB -0.020 31.700 31.700 0.034 0.000 0.778 193 V N -0.914 119.014 119.914 0.022 0.000 2.407 193 V HA -0.150 3.971 4.120 0.000 0.000 0.245 193 V C 2.370 178.508 176.094 0.073 0.000 1.041 193 V CA 1.684 64.043 62.300 0.099 0.000 1.040 193 V CB -1.073 30.775 31.823 0.041 0.000 0.671 193 V HN -0.001 nan 8.190 nan 0.000 0.455 194 V N 0.588 120.515 119.914 0.021 0.000 2.453 194 V HA -0.010 4.110 4.120 0.000 0.000 0.247 194 V C 2.594 178.703 176.094 0.025 0.000 1.048 194 V CA 1.718 64.032 62.300 0.023 0.000 1.049 194 V CB -1.859 29.965 31.823 0.002 0.000 0.672 194 V HN 0.466 nan 8.190 nan 0.000 0.457 195 G N 1.043 109.854 108.800 0.019 0.000 2.586 195 G HA2 -0.261 3.699 3.960 0.000 0.000 0.218 195 G HA3 -0.261 3.699 3.960 0.000 0.000 0.218 195 G C 1.637 176.546 174.900 0.015 0.000 1.216 195 G CA 1.752 46.865 45.100 0.021 0.000 0.786 195 G HN 0.362 nan 8.290 nan 0.000 0.583 196 V N 1.298 121.220 119.914 0.013 0.000 2.278 196 V HA -0.297 3.823 4.120 0.000 0.000 0.251 196 V C 3.035 179.136 176.094 0.011 0.000 1.062 196 V CA 2.295 64.588 62.300 -0.012 0.000 1.038 196 V CB -0.459 31.337 31.823 -0.045 0.000 0.646 196 V HN 0.321 nan 8.190 nan 0.000 0.447 197 M N 0.172 119.803 119.600 0.051 0.000 2.117 197 M HA -0.089 4.391 4.480 0.000 0.000 0.262 197 M C 2.293 178.614 176.300 0.036 0.000 1.065 197 M CA 2.182 57.526 55.300 0.072 0.000 1.114 197 M CB -1.933 30.720 32.600 0.089 0.000 1.361 197 M HN 0.458 nan 8.290 nan 0.000 0.408 198 G N -0.459 108.355 108.800 0.023 0.000 2.394 198 G HA2 -0.148 3.813 3.960 0.000 0.000 0.214 198 G HA3 -0.148 3.813 3.960 0.000 0.000 0.214 198 G C 1.551 176.453 174.900 0.004 0.000 1.176 198 G CA 1.229 46.341 45.100 0.020 0.000 0.786 198 G HN 0.394 nan 8.290 nan 0.000 0.533 199 T N 1.532 116.071 114.554 -0.026 0.000 2.699 199 T HA -0.084 4.266 4.350 0.000 0.000 0.268 199 T C 2.378 176.988 174.700 -0.150 0.000 1.036 199 T CA 0.944 62.958 62.100 -0.144 0.000 1.147 199 T CB -0.234 68.472 68.868 -0.269 0.000 0.862 199 T HN 0.116 nan 8.240 nan 0.000 0.446 200 L N 0.606 121.771 121.223 -0.097 0.000 2.201 200 L HA -0.106 4.234 4.340 0.000 0.000 0.212 200 L C 2.857 179.696 176.870 -0.051 0.000 1.105 200 L CA 1.141 55.928 54.840 -0.090 0.000 0.775 200 L CB -0.486 41.537 42.059 -0.060 0.000 0.913 200 L HN 0.351 nan 8.230 nan 0.000 0.440 201 Q N -0.469 119.319 119.800 -0.021 0.000 2.119 201 Q HA -0.182 4.158 4.340 0.000 0.000 0.201 201 Q C 2.454 178.451 176.000 -0.005 0.000 0.972 201 Q CA 1.507 57.309 55.803 -0.001 0.000 0.847 201 Q CB -0.164 28.582 28.738 0.013 0.000 0.903 201 Q HN 0.575 nan 8.270 nan 0.000 0.433 202 A N 0.958 123.773 122.820 -0.008 0.000 1.877 202 A HA -0.187 4.133 4.320 0.000 0.000 0.216 202 A C 2.046 179.620 177.584 -0.018 0.000 1.186 202 A CA 1.171 53.215 52.037 0.011 0.000 0.620 202 A CB -0.709 18.325 19.000 0.057 0.000 0.822 202 A HN 0.354 nan 8.150 nan 0.000 0.443 203 L N -0.052 121.134 121.223 -0.061 0.000 1.990 203 L HA -0.202 4.138 4.340 0.000 0.000 0.213 203 L C 2.225 179.066 176.870 -0.049 0.000 1.072 203 L CA 2.555 57.352 54.840 -0.071 0.000 0.755 203 L CB -0.701 41.292 42.059 -0.110 0.000 0.889 203 L HN 0.367 nan 8.230 nan 0.000 0.432 204 E N 0.060 120.235 120.200 -0.042 0.000 2.085 204 E HA -0.202 4.148 4.350 0.000 0.000 0.194 204 E C 2.230 178.819 176.600 -0.018 0.000 0.994 204 E CA 1.454 57.837 56.400 -0.028 0.000 0.801 204 E CB -0.711 28.980 29.700 -0.015 0.000 0.743 204 E HN 0.651 nan 8.360 nan 0.000 0.453 205 A N 1.219 124.033 122.820 -0.010 0.000 1.877 205 A HA -0.154 4.166 4.320 0.000 0.000 0.216 205 A C 2.398 179.975 177.584 -0.012 0.000 1.186 205 A CA 1.267 53.301 52.037 -0.005 0.000 0.620 205 A CB -0.726 18.277 19.000 0.004 0.000 0.822 205 A HN 0.188 nan 8.150 nan 0.000 0.443 206 I N -0.446 120.116 120.570 -0.012 0.000 2.118 206 I HA -0.334 3.836 4.170 0.000 0.000 0.241 206 I C 2.574 178.676 176.117 -0.024 0.000 1.070 206 I CA 1.899 63.189 61.300 -0.016 0.000 1.327 206 I CB -0.361 37.631 38.000 -0.012 0.000 1.034 206 I HN 0.330 nan 8.210 nan 0.000 0.405 207 K N 0.241 120.624 120.400 -0.028 0.000 2.009 207 K HA -0.221 4.099 4.320 0.000 0.000 0.210 207 K C 2.115 178.697 176.600 -0.029 0.000 1.049 207 K CA 1.367 57.635 56.287 -0.031 0.000 0.929 207 K CB -0.385 32.093 32.500 -0.036 0.000 0.714 207 K HN 0.114 nan 8.250 nan 0.000 0.440 208 L N 1.494 122.701 121.223 -0.026 0.000 2.079 208 L HA -0.158 4.182 4.340 0.000 0.000 0.210 208 L C 1.926 178.779 176.870 -0.028 0.000 1.081 208 L CA 1.509 56.333 54.840 -0.027 0.000 0.752 208 L CB -0.255 41.791 42.059 -0.021 0.000 0.896 208 L HN 0.163 nan 8.230 nan 0.000 0.433 209 L N -1.187 120.021 121.223 -0.026 0.000 2.156 209 L HA -0.081 4.259 4.340 0.000 0.000 0.208 209 L C 1.958 178.809 176.870 -0.031 0.000 1.095 209 L CA 1.157 55.981 54.840 -0.027 0.000 0.770 209 L CB -0.415 41.628 42.059 -0.026 0.000 0.914 209 L HN 0.458 nan 8.230 nan 0.000 0.439 210 S N -1.002 114.679 115.700 -0.032 0.000 2.614 210 S HA 0.242 4.712 4.470 0.000 0.000 0.230 210 S C 1.336 175.918 174.600 -0.031 0.000 0.952 210 S CA 0.174 58.354 58.200 -0.033 0.000 0.949 210 S CB 0.373 63.552 63.200 -0.035 0.000 0.786 210 S HN 0.486 nan 8.310 nan 0.000 0.478 211 G N 1.596 110.377 108.800 -0.031 0.000 2.168 211 G HA2 -0.248 3.712 3.960 0.000 0.000 0.257 211 G HA3 -0.248 3.712 3.960 0.000 0.000 0.257 211 G C 0.013 174.895 174.900 -0.030 0.000 0.997 211 G CA 0.235 45.316 45.100 -0.031 0.000 0.708 211 G HN 0.646 nan 8.290 nan 0.000 0.520 212 I N 1.828 122.380 120.570 -0.031 0.000 2.379 212 I HA 0.159 4.329 4.170 0.000 0.000 0.290 212 I C 1.116 177.215 176.117 -0.031 0.000 1.063 212 I CA -0.390 60.891 61.300 -0.030 0.000 1.351 212 I CB 0.559 38.540 38.000 -0.032 0.000 1.410 212 I HN 0.473 nan 8.210 nan 0.000 0.505 213 E N 5.284 125.467 120.200 -0.029 0.000 2.415 213 E HA 0.184 4.534 4.350 0.000 0.000 0.260 213 E C -0.778 175.804 176.600 -0.029 0.000 1.016 213 E CA -0.112 56.271 56.400 -0.028 0.000 0.924 213 E CB 0.535 30.219 29.700 -0.026 0.000 0.961 213 E HN 0.431 nan 8.360 nan 0.000 0.459 214 T N 3.620 118.157 114.554 -0.028 0.000 2.923 214 T HA 0.331 4.681 4.350 0.000 0.000 0.311 214 T C -2.477 172.211 174.700 -0.020 0.000 1.183 214 T CA -1.327 60.756 62.100 -0.028 0.000 1.020 214 T CB 1.602 70.450 68.868 -0.033 0.000 1.165 214 T HN 0.425 nan 8.240 nan 0.000 0.482 215 P HA 0.486 nan 4.420 nan 0.000 0.264 215 P C -1.264 176.038 177.300 0.004 0.000 1.183 215 P CA -0.111 62.986 63.100 -0.006 0.000 0.763 215 P CB 0.371 32.066 31.700 -0.008 0.000 0.807 216 A N 1.600 124.429 122.820 0.016 0.000 2.532 216 A HA 0.714 5.034 4.320 0.000 0.000 0.290 216 A C 0.633 178.249 177.584 0.054 0.000 1.143 216 A CA -0.238 51.819 52.037 0.033 0.000 0.728 216 A CB 1.123 20.137 19.000 0.022 0.000 1.317 216 A HN 0.846 nan 8.150 nan 0.000 0.414 217 G N -0.163 108.687 108.800 0.083 0.000 2.221 217 G HA2 -0.149 3.811 3.960 0.000 0.000 0.265 217 G HA3 -0.149 3.811 3.960 0.000 0.000 0.265 217 G C -0.227 174.725 174.900 0.087 0.000 1.041 217 G CA 0.787 45.948 45.100 0.101 0.000 0.807 217 G HN 0.860 nan 8.290 nan 0.000 0.502 218 E N -1.152 119.099 120.200 0.085 0.000 2.266 218 E HA 0.540 4.890 4.350 0.000 0.000 0.268 218 E C -0.765 175.898 176.600 0.104 0.000 0.879 218 E CA -1.215 55.235 56.400 0.083 0.000 0.762 218 E CB 2.139 31.878 29.700 0.065 0.000 1.199 218 E HN 0.140 nan 8.360 nan 0.000 0.422 219 L N 3.489 124.780 121.223 0.112 0.000 2.315 219 L HA 0.260 4.600 4.340 0.000 0.000 0.278 219 L C -0.417 176.547 176.870 0.156 0.000 1.088 219 L CA -0.091 54.832 54.840 0.139 0.000 0.899 219 L CB -0.113 42.029 42.059 0.137 0.000 1.277 219 L HN 0.375 nan 8.230 nan 0.000 0.431 220 R N 5.346 125.954 120.500 0.180 0.000 2.491 220 R HA 0.489 4.829 4.340 0.000 0.000 0.283 220 R C -1.051 175.430 176.300 0.301 0.000 1.072 220 R CA -0.259 55.994 56.100 0.255 0.000 1.048 220 R CB 0.607 31.062 30.300 0.259 0.000 0.983 220 R HN 0.571 nan 8.270 nan 0.000 0.450 221 L N 3.696 125.108 121.223 0.315 0.000 2.385 221 L HA 0.511 4.851 4.340 0.000 0.000 0.273 221 L C -0.842 176.108 176.870 0.133 0.000 0.990 221 L CA -0.921 54.043 54.840 0.206 0.000 0.821 221 L CB 1.426 43.560 42.059 0.125 0.000 1.279 221 L HN 0.453 nan 8.230 nan 0.000 0.412 222 F N 2.678 122.444 119.950 -0.306 0.000 2.482 222 F HA 0.423 4.950 4.527 0.000 0.000 0.331 222 F C -0.476 175.045 175.800 -0.465 0.000 1.115 222 F CA -0.745 56.757 58.000 -0.831 0.000 0.955 222 F CB 1.588 39.694 39.000 -1.490 0.000 1.136 222 F HN 0.397 nan 8.300 nan 0.000 0.452 223 D N 4.274 124.026 120.400 -1.080 0.000 2.472 223 D HA 0.230 4.870 4.640 0.000 0.000 0.234 223 D C 1.116 176.662 176.300 -1.256 0.000 1.088 223 D CA 0.017 53.506 54.000 -0.851 0.000 0.882 223 D CB 1.596 42.135 40.800 -0.435 0.000 1.037 223 D HN 0.865 nan 8.370 nan 0.000 0.520 224 G N 3.672 111.743 108.800 -1.214 0.000 2.475 224 G HA2 -0.290 3.670 3.960 0.000 0.000 0.220 224 G HA3 -0.290 3.670 3.960 0.000 0.000 0.220 224 G C 1.416 176.187 174.900 -0.214 0.000 1.125 224 G CA 0.604 45.292 45.100 -0.687 0.000 0.755 224 G HN 0.436 nan 8.290 nan 0.000 0.565 225 K N 0.607 120.832 120.400 -0.291 0.000 1.991 225 K HA -0.074 4.246 4.320 0.000 0.000 0.207 225 K C 2.922 179.372 176.600 -0.251 0.000 1.045 225 K CA 1.508 57.559 56.287 -0.393 0.000 0.937 225 K CB -0.178 31.977 32.500 -0.576 0.000 0.720 225 K HN 0.435 nan 8.250 nan 0.000 0.438 226 S N -0.046 115.507 115.700 -0.245 0.000 2.522 226 S HA -0.003 4.467 4.470 0.000 0.000 0.227 226 S C 0.504 175.036 174.600 -0.114 0.000 0.986 226 S CA 0.552 58.656 58.200 -0.159 0.000 0.929 226 S CB 0.005 63.119 63.200 -0.142 0.000 0.769 226 S HN 0.239 nan 8.310 nan 0.000 0.529 227 S N 1.271 116.867 115.700 -0.174 0.000 3.797 227 S HA -0.126 4.344 4.470 0.000 0.000 0.374 227 S C -0.485 174.151 174.600 0.059 0.000 0.970 227 S CA 0.507 58.694 58.200 -0.022 0.000 1.177 227 S CB -1.615 61.638 63.200 0.088 0.000 0.891 227 S HN 0.864 nan 8.310 nan 0.000 0.491 228 Q N -1.043 118.712 119.800 -0.076 0.000 2.379 228 Q HA 0.628 4.968 4.340 0.000 0.000 0.278 228 Q C -0.984 175.013 176.000 -0.004 0.000 1.068 228 Q CA -0.754 55.086 55.803 0.061 0.000 0.816 228 Q CB 1.374 30.131 28.738 0.030 0.000 1.387 228 Q HN 0.433 nan 8.270 nan 0.000 0.413 229 W N 1.119 122.527 121.300 0.179 0.000 2.578 229 W HA 0.672 5.332 4.660 0.000 0.000 0.353 229 W C -0.039 176.543 176.519 0.105 0.000 1.088 229 W CA -0.517 56.939 57.345 0.185 0.000 1.235 229 W CB 1.461 31.017 29.460 0.160 0.000 1.362 229 W HN 0.409 nan 8.180 nan 0.000 0.592 230 R N 0.920 121.617 120.500 0.329 0.000 2.604 230 R HA 0.604 4.944 4.340 0.000 0.000 0.270 230 R C -1.500 174.919 176.300 0.198 0.000 1.052 230 R CA -0.456 55.764 56.100 0.199 0.000 0.902 230 R CB 1.696 32.066 30.300 0.118 0.000 1.233 230 R HN 0.506 nan 8.270 nan 0.000 0.455 231 S N 4.327 120.115 115.700 0.146 0.000 2.500 231 S HA 0.531 5.001 4.470 0.000 0.000 0.301 231 S C -0.526 174.129 174.600 0.092 0.000 1.092 231 S CA -0.841 57.436 58.200 0.128 0.000 1.030 231 S CB 1.487 64.752 63.200 0.110 0.000 1.031 231 S HN 0.416 nan 8.310 nan 0.000 0.483 232 L N 2.002 123.278 121.223 0.089 0.000 2.309 232 L HA 0.663 5.003 4.340 0.000 0.000 0.282 232 L C 0.309 177.215 176.870 0.060 0.000 1.036 232 L CA -1.026 53.853 54.840 0.064 0.000 0.806 232 L CB 1.312 43.407 42.059 0.060 0.000 1.220 232 L HN 0.786 nan 8.230 nan 0.000 0.429 233 A N 5.109 127.955 122.820 0.044 0.000 2.437 233 A HA 0.457 4.777 4.320 0.000 0.000 0.303 233 A C 0.035 177.642 177.584 0.038 0.000 1.324 233 A CA -0.426 51.636 52.037 0.041 0.000 0.983 233 A CB -0.402 18.617 19.000 0.031 0.000 1.142 233 A HN 0.645 nan 8.150 nan 0.000 0.541 234 L N 2.670 123.924 121.223 0.051 0.000 2.461 234 L HA 0.476 4.816 4.340 0.000 0.000 0.272 234 L C 0.626 177.522 176.870 0.043 0.000 1.197 234 L CA -0.037 54.833 54.840 0.049 0.000 0.836 234 L CB 0.315 42.421 42.059 0.077 0.000 1.105 234 L HN 0.915 nan 8.230 nan 0.000 0.477 235 R N 1.221 121.738 120.500 0.029 0.000 2.698 235 R HA 0.487 4.827 4.340 0.000 0.000 0.275 235 R C -1.140 175.173 176.300 0.021 0.000 1.001 235 R CA -1.125 54.991 56.100 0.028 0.000 0.896 235 R CB 0.822 31.130 30.300 0.014 0.000 1.218 235 R HN 0.569 nan 8.270 nan 0.000 0.462 236 R N 1.644 122.164 120.500 0.033 0.000 2.590 236 R HA 0.591 4.931 4.340 0.000 0.000 0.274 236 R C -0.454 175.848 176.300 0.003 0.000 1.061 236 R CA -0.181 55.934 56.100 0.025 0.000 1.081 236 R CB 0.575 30.902 30.300 0.046 0.000 0.984 236 R HN 0.696 nan 8.270 nan 0.000 0.448 237 A N 2.975 125.788 122.820 -0.012 0.000 2.409 237 A HA 0.168 4.488 4.320 0.000 0.000 0.267 237 A C 0.347 177.924 177.584 -0.013 0.000 1.127 237 A CA -0.449 51.574 52.037 -0.024 0.000 0.795 237 A CB 0.240 19.216 19.000 -0.040 0.000 1.061 237 A HN 0.867 nan 8.150 nan 0.000 0.502 238 S N 2.530 118.223 115.700 -0.012 0.000 2.714 238 S HA 0.387 4.857 4.470 0.000 0.000 0.318 238 S C 0.885 175.480 174.600 -0.007 0.000 1.219 238 S CA 0.076 58.272 58.200 -0.006 0.000 1.175 238 S CB -0.674 62.522 63.200 -0.007 0.000 0.961 238 S HN 2.461 nan 8.310 nan 0.000 0.518 239 G N 2.081 110.880 108.800 -0.002 0.000 2.462 239 G HA2 -0.230 3.731 3.960 0.000 0.000 0.283 239 G HA3 -0.230 3.731 3.960 0.000 0.000 0.283 239 G C 0.095 174.989 174.900 -0.010 0.000 1.043 239 G CA -0.343 44.756 45.100 -0.003 0.000 1.300 239 G HN 1.347 nan 8.290 nan 0.000 0.518 240 C N 3.006 122.299 119.300 -0.012 0.000 2.466 240 C HA 0.650 5.110 4.460 0.000 0.000 0.379 240 C C 0.379 175.356 174.990 -0.021 0.000 1.251 240 C CA -1.361 57.644 59.018 -0.022 0.000 2.263 240 C CB 0.575 28.296 27.740 -0.032 0.000 2.511 240 C HN 0.566 nan 8.230 nan 0.000 0.573 241 P HA -0.116 nan 4.420 nan 0.000 0.224 241 P C 0.904 178.190 177.300 -0.022 0.000 1.142 241 P CA 1.279 64.370 63.100 -0.015 0.000 0.778 241 P CB 0.133 31.827 31.700 -0.009 0.000 0.764 242 V N -1.931 117.960 119.914 -0.040 0.000 3.278 242 V HA -0.062 4.058 4.120 0.000 0.000 0.215 242 V C 2.168 178.217 176.094 -0.074 0.000 1.287 242 V CA 0.903 63.167 62.300 -0.059 0.000 1.302 242 V CB -0.212 31.560 31.823 -0.085 0.000 1.228 242 V HN 0.219 nan 8.190 nan 0.000 0.523 243 C N 2.710 121.942 119.300 -0.113 0.000 2.442 243 C HA 0.338 4.798 4.460 0.000 0.000 0.279 243 C C 2.226 177.213 174.990 -0.005 0.000 1.237 243 C CA 0.194 59.152 59.018 -0.100 0.000 1.722 243 C CB -2.374 25.278 27.740 -0.146 0.000 2.056 243 C HN 1.327 nan 8.230 nan 0.000 0.469 244 G N 0.000 108.800 108.800 0.000 0.000 5.446 244 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 244 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 244 G CA 0.000 45.111 45.100 0.018 0.000 0.502 244 G HN 0.000 nan 8.290 nan 0.000 0.925