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 3fuc_1_A DATA FIRST_RESID 3 DATA SEQUENCE NGYTYEDYQD TAKWLLSHTE QRPQVAVICG SGLGGLVNKL TQAQTFDYSE DATA SEQUENCE IPNFPXXXXX XXXGRLVFGI LNGRACVMMQ GRFHMYEGYP FWKVTFPVRV DATA SEQUENCE FRLLGVETLV VTNAAGGLNP NFEVGDIMLI RDHINLPGFS GENPLRGPNE DATA SEQUENCE ERFGVRFPAM SDAYDRDMRQ KAHSTWKQMG EQRELQEGTY VMLGGPNFET DATA SEQUENCE VAECRLLRNL GADAVGMSTV PEVIVARHCG LRVFGFSLIT NKVIMDYESQ DATA SEQUENCE GKANHEEVLE AGKQAAQKLE QFVSLLMASI PV VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 3 N HA 0.000 nan 4.740 nan 0.000 0.220 3 N C 0.000 174.873 175.510 -1.061 0.000 1.280 3 N CA 0.000 52.465 53.050 -0.975 0.000 0.885 3 N CB 0.000 38.373 38.487 -0.190 0.000 1.341 4 G N 1.187 108.795 108.800 -1.987 0.000 2.744 4 G HA2 0.002 3.958 3.960 -0.007 0.000 0.211 4 G HA3 0.002 3.958 3.960 -0.007 0.000 0.211 4 G C -0.186 174.296 174.900 -0.697 0.000 1.143 4 G CA 0.743 45.091 45.100 -1.253 0.000 0.788 4 G HN 0.459 nan 8.290 nan 0.000 0.534 5 Y N 1.472 121.586 120.300 -0.311 0.000 2.308 5 Y HA 0.424 4.971 4.550 -0.006 0.000 0.329 5 Y C 1.146 177.038 175.900 -0.013 0.000 1.111 5 Y CA -1.135 56.869 58.100 -0.161 0.000 1.179 5 Y CB 1.007 39.295 38.460 -0.286 0.000 1.201 5 Y HN -0.018 nan 8.280 nan 0.000 0.483 6 T N -1.178 113.484 114.554 0.180 0.000 2.874 6 T HA 0.057 4.402 4.350 -0.007 0.000 0.281 6 T C 0.857 175.802 174.700 0.408 0.000 0.994 6 T CA -0.453 61.791 62.100 0.239 0.000 1.015 6 T CB 0.547 69.506 68.868 0.151 0.000 1.028 6 T HN 0.674 nan 8.240 nan 0.000 0.523 7 Y N 1.203 121.692 120.300 0.315 0.000 2.207 7 Y HA -0.115 4.430 4.550 -0.008 0.000 0.287 7 Y C 2.301 178.376 175.900 0.291 0.000 1.156 7 Y CA 2.037 60.345 58.100 0.347 0.000 1.182 7 Y CB -0.426 38.073 38.460 0.066 0.000 0.979 7 Y HN 0.799 nan 8.280 nan 0.000 0.521 8 E N 0.135 120.470 120.200 0.225 0.000 2.150 8 E HA -0.171 4.175 4.350 -0.007 0.000 0.193 8 E C 1.804 178.450 176.600 0.077 0.000 0.985 8 E CA 1.351 57.817 56.400 0.110 0.000 0.814 8 E CB -0.264 29.512 29.700 0.126 0.000 0.752 8 E HN 0.516 nan 8.360 nan 0.000 0.466 9 D N -0.346 120.112 120.400 0.097 0.000 2.097 9 D HA -0.172 4.464 4.640 -0.007 0.000 0.195 9 D C 1.735 178.069 176.300 0.057 0.000 0.989 9 D CA 1.125 55.161 54.000 0.060 0.000 0.827 9 D CB -0.369 40.471 40.800 0.068 0.000 0.966 9 D HN 0.310 nan 8.370 nan 0.000 0.456 10 Y N 1.463 121.817 120.300 0.089 0.000 2.181 10 Y HA -0.148 4.397 4.550 -0.009 0.000 0.288 10 Y C 2.702 178.536 175.900 -0.110 0.000 1.146 10 Y CA 1.039 59.100 58.100 -0.065 0.000 1.164 10 Y CB -0.500 37.914 38.460 -0.076 0.000 0.982 10 Y HN 0.019 nan 8.280 nan 0.000 0.515 11 Q N -0.002 119.783 119.800 -0.024 0.000 2.096 11 Q HA -0.211 4.125 4.340 -0.007 0.000 0.204 11 Q C 1.667 177.695 176.000 0.047 0.000 0.982 11 Q CA 1.624 57.393 55.803 -0.056 0.000 0.850 11 Q CB -0.206 28.467 28.738 -0.109 0.000 0.901 11 Q HN 0.480 nan 8.270 nan 0.000 0.422 12 D N -0.274 120.169 120.400 0.073 0.000 2.097 12 D HA -0.120 4.515 4.640 -0.007 0.000 0.195 12 D C 1.892 178.287 176.300 0.158 0.000 0.989 12 D CA 1.525 55.591 54.000 0.111 0.000 0.827 12 D CB -0.342 40.514 40.800 0.094 0.000 0.966 12 D HN 0.175 nan 8.370 nan 0.000 0.456 13 T N 0.649 115.297 114.554 0.156 0.000 2.777 13 T HA -0.089 4.257 4.350 -0.007 0.000 0.266 13 T C 1.999 176.828 174.700 0.215 0.000 1.040 13 T CA 1.467 63.684 62.100 0.194 0.000 1.141 13 T CB -0.310 68.723 68.868 0.275 0.000 0.868 13 T HN 0.189 nan 8.240 nan 0.000 0.444 14 A N 1.902 124.812 122.820 0.151 0.000 1.883 14 A HA -0.168 4.147 4.320 -0.007 0.000 0.217 14 A C 2.260 179.934 177.584 0.151 0.000 1.186 14 A CA 1.743 53.867 52.037 0.145 0.000 0.624 14 A CB -0.501 18.556 19.000 0.094 0.000 0.822 14 A HN 0.453 nan 8.150 nan 0.000 0.444 15 K N -1.959 118.525 120.400 0.140 0.000 2.063 15 K HA -0.233 4.083 4.320 -0.007 0.000 0.208 15 K C 1.820 178.524 176.600 0.174 0.000 1.048 15 K CA 1.686 58.050 56.287 0.129 0.000 0.928 15 K CB -0.301 32.268 32.500 0.114 0.000 0.713 15 K HN 0.717 nan 8.250 nan 0.000 0.442 16 W N 1.770 123.094 121.300 0.040 0.000 2.333 16 W HA -0.208 4.448 4.660 -0.006 0.000 0.316 16 W C 1.622 178.150 176.519 0.014 0.000 1.215 16 W CA 1.456 58.830 57.345 0.049 0.000 1.278 16 W CB -0.283 29.159 29.460 -0.029 0.000 1.154 16 W HN -0.054 nan 8.180 nan 0.000 0.486 17 L N 0.026 121.397 121.223 0.248 0.000 2.046 17 L HA -0.256 4.080 4.340 -0.007 0.000 0.208 17 L C 2.458 179.237 176.870 -0.152 0.000 1.077 17 L CA 1.312 56.124 54.840 -0.046 0.000 0.747 17 L CB -1.039 41.099 42.059 0.132 0.000 0.896 17 L HN 0.053 nan 8.230 nan 0.000 0.432 18 L N -1.191 120.013 121.223 -0.031 0.000 2.265 18 L HA -0.147 4.189 4.340 -0.007 0.000 0.215 18 L C 2.272 179.088 176.870 -0.091 0.000 1.117 18 L CA 0.722 55.529 54.840 -0.054 0.000 0.782 18 L CB -0.314 41.751 42.059 0.010 0.000 0.914 18 L HN 0.150 nan 8.230 nan 0.000 0.441 19 S N -2.195 113.448 115.700 -0.095 0.000 2.548 19 S HA -0.006 4.459 4.470 -0.007 0.000 0.215 19 S C 1.229 175.639 174.600 -0.315 0.000 0.976 19 S CA 0.152 58.254 58.200 -0.163 0.000 0.908 19 S CB -0.017 63.098 63.200 -0.141 0.000 0.781 19 S HN 0.462 nan 8.310 nan 0.000 0.519 20 H N 0.094 118.937 119.070 -0.378 0.000 2.740 20 H HA 0.332 4.883 4.556 -0.007 0.000 0.265 20 H C 0.544 175.801 175.328 -0.118 0.000 0.978 20 H CA 0.406 56.259 56.048 -0.325 0.000 1.198 20 H CB 0.838 30.252 29.762 -0.580 0.000 1.467 20 H HN 0.177 nan 8.280 nan 0.000 0.511 21 T N -0.393 114.092 114.554 -0.114 0.000 2.916 21 T HA 0.114 4.459 4.350 -0.007 0.000 0.305 21 T C 0.436 175.042 174.700 -0.157 0.000 1.119 21 T CA -0.718 61.295 62.100 -0.145 0.000 1.008 21 T CB 1.479 70.153 68.868 -0.324 0.000 1.129 21 T HN 0.298 nan 8.240 nan 0.000 0.480 22 E N 2.815 122.951 120.200 -0.106 0.000 2.442 22 E HA 0.052 4.397 4.350 -0.007 0.000 0.195 22 E C 0.143 176.712 176.600 -0.052 0.000 1.030 22 E CA 0.220 56.578 56.400 -0.071 0.000 0.869 22 E CB 0.045 29.716 29.700 -0.048 0.000 0.857 22 E HN 0.722 nan 8.360 nan 0.000 0.505 23 Q N 1.116 120.877 119.800 -0.064 0.000 2.364 23 Q HA 0.211 4.547 4.340 -0.007 0.000 0.267 23 Q C -0.198 175.829 176.000 0.045 0.000 0.999 23 Q CA 0.155 55.965 55.803 0.013 0.000 0.886 23 Q CB 0.780 29.569 28.738 0.084 0.000 1.243 23 Q HN -0.044 nan 8.270 nan 0.000 0.415 24 R N 3.065 123.613 120.500 0.081 0.000 2.494 24 R HA 0.323 4.659 4.340 -0.007 0.000 0.284 24 R C -2.552 173.809 176.300 0.101 0.000 1.525 24 R CA -1.870 54.285 56.100 0.091 0.000 1.460 24 R CB 0.777 31.108 30.300 0.051 0.000 1.134 24 R HN 0.521 nan 8.270 nan 0.000 0.592 25 P HA 0.096 nan 4.420 nan 0.000 0.275 25 P C -0.071 177.247 177.300 0.030 0.000 1.228 25 P CA -0.174 62.972 63.100 0.076 0.000 0.786 25 P CB 1.009 32.743 31.700 0.057 0.000 0.927 26 Q N 0.781 120.582 119.800 0.001 0.000 2.217 26 Q HA 0.260 4.596 4.340 -0.007 0.000 0.217 26 Q C -0.598 175.379 176.000 -0.038 0.000 0.844 26 Q CA -0.090 55.709 55.803 -0.008 0.000 0.957 26 Q CB 0.482 29.220 28.738 0.000 0.000 1.127 26 Q HN 0.128 nan 8.270 nan 0.000 0.503 27 V N 1.242 121.113 119.914 -0.072 0.000 2.656 27 V HA 0.787 4.902 4.120 -0.007 0.000 0.307 27 V C -0.573 175.400 176.094 -0.202 0.000 1.051 27 V CA -0.727 61.510 62.300 -0.105 0.000 0.893 27 V CB 1.597 33.368 31.823 -0.085 0.000 0.999 27 V HN 0.327 nan 8.190 nan 0.000 0.426 28 A N 3.913 126.582 122.820 -0.253 0.000 2.350 28 A HA 0.926 5.242 4.320 -0.007 0.000 0.324 28 A C -0.998 176.427 177.584 -0.266 0.000 1.118 28 A CA -0.602 51.160 52.037 -0.459 0.000 0.783 28 A CB 1.775 20.294 19.000 -0.802 0.000 1.236 28 A HN 0.738 nan 8.150 nan 0.000 0.457 29 V N 3.206 122.967 119.914 -0.254 0.000 2.483 29 V HA 0.366 4.481 4.120 -0.007 0.000 0.297 29 V C -0.468 175.568 176.094 -0.097 0.000 1.027 29 V CA -0.170 62.050 62.300 -0.134 0.000 0.855 29 V CB 1.455 33.218 31.823 -0.099 0.000 0.995 29 V HN 0.744 nan 8.190 nan 0.000 0.424 30 I N 3.789 124.322 120.570 -0.061 0.000 2.306 30 I HA 0.271 4.436 4.170 -0.007 0.000 0.288 30 I C -0.101 175.973 176.117 -0.071 0.000 1.036 30 I CA -0.152 61.129 61.300 -0.033 0.000 1.221 30 I CB 0.941 38.927 38.000 -0.023 0.000 1.385 30 I HN 0.552 nan 8.210 nan 0.000 0.472 31 C N 6.207 125.483 119.300 -0.040 0.000 2.416 31 C HA 0.413 4.869 4.460 -0.007 0.000 0.355 31 C C 1.352 176.335 174.990 -0.012 0.000 1.211 31 C CA -0.555 58.445 59.018 -0.030 0.000 1.699 31 C CB -0.970 26.771 27.740 0.002 0.000 2.310 31 C HN 0.928 nan 8.230 nan 0.000 0.539 32 G N 2.748 111.531 108.800 -0.028 0.000 2.525 32 G HA2 0.401 4.357 3.960 -0.007 0.000 0.287 32 G HA3 0.401 4.357 3.960 -0.007 0.000 0.287 32 G C -0.137 174.810 174.900 0.078 0.000 1.350 32 G CA -0.343 44.775 45.100 0.030 0.000 1.039 32 G HN 0.708 nan 8.290 nan 0.000 0.513 33 S N -0.757 115.015 115.700 0.120 0.000 2.563 33 S HA 0.372 4.838 4.470 -0.007 0.000 0.294 33 S C 1.407 176.085 174.600 0.130 0.000 1.279 33 S CA 1.039 59.320 58.200 0.135 0.000 1.069 33 S CB 0.605 63.902 63.200 0.161 0.000 0.828 33 S HN 1.943 nan 8.310 nan 0.000 0.497 34 G N 1.829 110.700 108.800 0.118 0.000 2.234 34 G HA2 -0.218 3.737 3.960 -0.007 0.000 0.235 34 G HA3 -0.218 3.737 3.960 -0.007 0.000 0.235 34 G C 0.375 175.350 174.900 0.126 0.000 0.997 34 G CA 0.216 45.389 45.100 0.122 0.000 0.623 34 G HN 0.636 nan 8.290 nan 0.000 0.514 35 L N 1.920 123.212 121.223 0.115 0.000 2.808 35 L HA 0.577 4.913 4.340 -0.007 0.000 0.246 35 L C 2.339 179.250 176.870 0.069 0.000 1.153 35 L CA 1.590 56.493 54.840 0.106 0.000 0.956 35 L CB -0.049 42.072 42.059 0.103 0.000 1.270 35 L HN 0.256 nan 8.230 nan 0.000 0.528 36 G N -0.421 108.417 108.800 0.064 0.000 2.450 36 G HA2 -0.247 3.709 3.960 -0.007 0.000 0.220 36 G HA3 -0.247 3.709 3.960 -0.007 0.000 0.220 36 G C 1.382 176.304 174.900 0.036 0.000 1.130 36 G CA 0.581 45.709 45.100 0.046 0.000 0.760 36 G HN 0.513 nan 8.290 nan 0.000 0.557 37 G N 0.224 109.050 108.800 0.043 0.000 2.848 37 G HA2 0.066 4.022 3.960 -0.007 0.000 0.208 37 G HA3 0.066 4.022 3.960 -0.007 0.000 0.208 37 G C 1.532 176.453 174.900 0.034 0.000 1.152 37 G CA 0.462 45.584 45.100 0.035 0.000 0.789 37 G HN 0.376 nan 8.290 nan 0.000 0.531 38 L N 1.684 122.931 121.223 0.039 0.000 2.131 38 L HA -0.065 4.271 4.340 -0.007 0.000 0.210 38 L C 2.931 179.813 176.870 0.020 0.000 1.092 38 L CA 1.820 56.682 54.840 0.037 0.000 0.759 38 L CB -0.355 41.730 42.059 0.043 0.000 0.903 38 L HN 0.170 nan 8.230 nan 0.000 0.435 39 V N -2.665 117.256 119.914 0.011 0.000 2.688 39 V HA -0.194 3.921 4.120 -0.007 0.000 0.256 39 V C 2.028 178.127 176.094 0.007 0.000 1.084 39 V CA 1.888 64.190 62.300 0.004 0.000 1.103 39 V CB -1.308 30.514 31.823 -0.002 0.000 0.688 39 V HN 0.508 nan 8.190 nan 0.000 0.480 40 N N 0.750 119.456 118.700 0.011 0.000 2.512 40 N HA -0.023 4.713 4.740 -0.007 0.000 0.183 40 N C 1.472 176.989 175.510 0.011 0.000 1.073 40 N CA 0.810 53.866 53.050 0.010 0.000 0.911 40 N CB -0.219 38.275 38.487 0.011 0.000 0.964 40 N HN 0.546 nan 8.380 nan 0.000 0.447 41 K N 0.459 120.868 120.400 0.015 0.000 2.444 41 K HA 0.181 4.497 4.320 -0.007 0.000 0.193 41 K C 0.489 177.096 176.600 0.012 0.000 1.024 41 K CA -0.065 56.231 56.287 0.015 0.000 1.077 41 K CB 0.398 32.911 32.500 0.021 0.000 0.833 41 K HN 0.197 nan 8.250 nan 0.000 0.517 42 L N 2.210 123.440 121.223 0.011 0.000 2.397 42 L HA 0.080 4.415 4.340 -0.007 0.000 0.271 42 L C 0.828 177.706 176.870 0.014 0.000 1.148 42 L CA -0.272 54.576 54.840 0.013 0.000 0.825 42 L CB 0.781 42.850 42.059 0.017 0.000 1.117 42 L HN 0.060 nan 8.230 nan 0.000 0.456 43 T N -0.628 113.934 114.554 0.015 0.000 2.907 43 T HA 0.278 4.623 4.350 -0.007 0.000 0.284 43 T C 0.102 174.815 174.700 0.021 0.000 1.004 43 T CA -0.681 61.427 62.100 0.014 0.000 1.063 43 T CB 1.446 70.320 68.868 0.010 0.000 0.992 43 T HN 0.667 nan 8.240 nan 0.000 0.483 44 Q N -0.503 119.307 119.800 0.016 0.000 2.453 44 Q HA -0.183 4.153 4.340 -0.007 0.000 0.294 44 Q C 0.150 176.170 176.000 0.033 0.000 1.295 44 Q CA 0.353 56.167 55.803 0.018 0.000 0.853 44 Q CB -2.056 26.694 28.738 0.019 0.000 1.193 44 Q HN 1.076 nan 8.270 nan 0.000 0.461 45 A N 1.104 123.940 122.820 0.027 0.000 2.440 45 A HA 0.354 4.670 4.320 -0.007 0.000 0.251 45 A C 0.186 177.784 177.584 0.022 0.000 1.089 45 A CA 0.212 52.274 52.037 0.042 0.000 0.779 45 A CB 0.522 19.537 19.000 0.024 0.000 1.022 45 A HN 0.355 nan 8.150 nan 0.000 0.492 46 Q N 1.053 120.889 119.800 0.059 0.000 2.330 46 Q HA 0.477 4.812 4.340 -0.007 0.000 0.269 46 Q C -0.933 175.025 176.000 -0.069 0.000 1.022 46 Q CA -0.431 55.344 55.803 -0.046 0.000 0.796 46 Q CB 2.355 31.076 28.738 -0.029 0.000 1.271 46 Q HN 0.732 nan 8.270 nan 0.000 0.450 47 T N 2.178 116.564 114.554 -0.279 0.000 2.888 47 T HA 0.678 5.024 4.350 -0.007 0.000 0.284 47 T C -1.021 173.358 174.700 -0.534 0.000 1.017 47 T CA -0.347 61.629 62.100 -0.206 0.000 1.022 47 T CB 0.517 69.319 68.868 -0.111 0.000 1.013 47 T HN 0.275 nan 8.240 nan 0.000 0.465 48 F N 1.142 121.172 119.950 0.134 0.000 2.562 48 F HA 0.312 4.835 4.527 -0.007 0.000 0.319 48 F C 0.048 175.875 175.800 0.046 0.000 1.154 48 F CA -1.251 56.831 58.000 0.137 0.000 0.931 48 F CB 1.356 40.499 39.000 0.238 0.000 1.198 48 F HN 0.363 nan 8.300 nan 0.000 0.444 49 D N 2.035 122.534 120.400 0.165 0.000 2.424 49 D HA -0.016 4.620 4.640 -0.007 0.000 0.244 49 D C 0.990 177.363 176.300 0.120 0.000 1.134 49 D CA 0.284 54.318 54.000 0.056 0.000 0.881 49 D CB 0.634 41.469 40.800 0.058 0.000 1.191 49 D HN 0.399 nan 8.370 nan 0.000 0.445 50 Y N 1.057 121.385 120.300 0.047 0.000 2.241 50 Y HA -0.248 4.298 4.550 -0.007 0.000 0.286 50 Y C 2.593 178.520 175.900 0.045 0.000 1.166 50 Y CA 1.144 59.267 58.100 0.040 0.000 1.203 50 Y CB -1.192 37.468 38.460 0.333 0.000 0.977 50 Y HN 0.385 nan 8.280 nan 0.000 0.529 51 S N 0.265 116.095 115.700 0.218 0.000 2.419 51 S HA -0.229 4.237 4.470 -0.007 0.000 0.233 51 S C 1.602 176.230 174.600 0.047 0.000 1.016 51 S CA 1.373 59.651 58.200 0.130 0.000 0.974 51 S CB -0.579 62.684 63.200 0.105 0.000 0.786 51 S HN 0.774 nan 8.310 nan 0.000 0.492 52 E N 0.682 120.897 120.200 0.025 0.000 2.400 52 E HA 0.195 4.540 4.350 -0.007 0.000 0.195 52 E C 0.273 176.679 176.600 -0.322 0.000 1.012 52 E CA -0.165 56.213 56.400 -0.037 0.000 0.875 52 E CB -0.257 29.511 29.700 0.112 0.000 0.859 52 E HN 0.572 nan 8.360 nan 0.000 0.498 53 I N 3.181 123.520 120.570 -0.386 0.000 2.416 53 I HA 0.204 4.369 4.170 -0.007 0.000 0.288 53 I C -2.169 173.628 176.117 -0.535 0.000 1.051 53 I CA -2.601 58.228 61.300 -0.786 0.000 1.375 53 I CB 0.672 38.241 38.000 -0.719 0.000 1.407 53 I HN -0.169 nan 8.210 nan 0.000 0.516 54 P HA -0.005 nan 4.420 nan 0.000 0.264 54 P C -0.023 177.212 177.300 -0.108 0.000 1.183 54 P CA 0.491 63.367 63.100 -0.374 0.000 0.763 54 P CB 0.243 31.697 31.700 -0.410 0.000 0.807 55 N N -0.683 117.951 118.700 -0.110 0.000 2.955 55 N HA -0.207 4.528 4.740 -0.007 0.000 0.230 55 N C -0.139 175.130 175.510 -0.401 0.000 0.891 55 N CA 0.943 53.863 53.050 -0.217 0.000 1.002 55 N CB -1.884 36.431 38.487 -0.286 0.000 1.063 55 N HN 0.326 nan 8.380 nan 0.000 0.601 56 F N 2.521 122.288 119.950 -0.305 0.000 2.529 56 F HA 0.230 4.753 4.527 -0.007 0.000 0.365 56 F C -0.943 174.676 175.800 -0.301 0.000 1.102 56 F CA -1.254 56.595 58.000 -0.251 0.000 1.271 56 F CB 0.035 38.998 39.000 -0.062 0.000 1.120 56 F HN -0.072 nan 8.300 nan 0.000 0.579 67 R N -1.293 118.520 120.500 -1.145 0.000 2.707 67 R HA 0.747 5.083 4.340 -0.007 0.000 0.272 67 R C -2.043 174.104 176.300 -0.254 0.000 1.011 67 R CA -0.955 54.741 56.100 -0.673 0.000 0.893 67 R CB 1.903 32.061 30.300 -0.237 0.000 1.233 67 R HN 0.624 nan 8.270 nan 0.000 0.464 68 L N 1.829 123.132 121.223 0.134 0.000 2.282 68 L HA 0.510 4.845 4.340 -0.007 0.000 0.288 68 L C -1.216 175.802 176.870 0.247 0.000 1.033 68 L CA -0.546 54.470 54.840 0.292 0.000 0.807 68 L CB 1.984 44.263 42.059 0.367 0.000 1.209 68 L HN 0.555 nan 8.230 nan 0.000 0.423 69 V N 5.333 125.301 119.914 0.090 0.000 2.531 69 V HA 0.454 4.569 4.120 -0.007 0.000 0.301 69 V C -0.582 175.516 176.094 0.006 0.000 1.034 69 V CA -0.586 61.779 62.300 0.109 0.000 0.865 69 V CB 1.406 33.255 31.823 0.043 0.000 0.995 69 V HN 0.444 nan 8.190 nan 0.000 0.424 70 F N 2.661 122.684 119.950 0.123 0.000 2.421 70 F HA 0.893 5.415 4.527 -0.008 0.000 0.337 70 F C 0.890 176.716 175.800 0.044 0.000 1.105 70 F CA 0.098 58.152 58.000 0.089 0.000 1.049 70 F CB 2.015 41.104 39.000 0.147 0.000 1.139 70 F HN 0.735 nan 8.300 nan 0.000 0.479 71 G N 2.509 111.411 108.800 0.169 0.000 2.430 71 G HA2 0.443 4.398 3.960 -0.007 0.000 0.300 71 G HA3 0.443 4.398 3.960 -0.007 0.000 0.300 71 G C -2.165 172.770 174.900 0.057 0.000 1.330 71 G CA -0.878 44.282 45.100 0.100 0.000 0.813 71 G HN 0.277 nan 8.290 nan 0.000 0.487 72 I N 0.739 121.332 120.570 0.037 0.000 2.354 72 I HA 0.496 4.661 4.170 -0.007 0.000 0.292 72 I C -0.752 175.371 176.117 0.010 0.000 0.989 72 I CA -0.650 60.663 61.300 0.021 0.000 1.188 72 I CB 1.102 39.114 38.000 0.020 0.000 1.342 72 I HN 0.371 nan 8.210 nan 0.000 0.457 73 L N 7.731 128.954 121.223 0.000 0.000 2.319 73 L HA 0.442 4.778 4.340 -0.007 0.000 0.281 73 L C 0.414 177.281 176.870 -0.006 0.000 1.005 73 L CA 0.043 54.881 54.840 -0.003 0.000 0.828 73 L CB 0.613 42.667 42.059 -0.009 0.000 1.227 73 L HN 0.656 nan 8.230 nan 0.000 0.415 74 N N 4.273 122.972 118.700 -0.002 0.000 2.714 74 N HA -0.204 4.532 4.740 -0.007 0.000 0.252 74 N C 0.908 176.414 175.510 -0.007 0.000 1.014 74 N CA 1.554 54.601 53.050 -0.004 0.000 0.735 74 N CB -0.961 37.522 38.487 -0.006 0.000 0.924 74 N HN 1.286 nan 8.380 nan 0.000 0.540 75 G N -1.323 107.475 108.800 -0.003 0.000 2.184 75 G HA2 -0.329 3.627 3.960 -0.007 0.000 0.264 75 G HA3 -0.329 3.627 3.960 -0.007 0.000 0.264 75 G C -0.055 174.843 174.900 -0.004 0.000 0.975 75 G CA 0.628 45.726 45.100 -0.003 0.000 0.642 75 G HN 0.531 nan 8.290 nan 0.000 0.536 76 R N 0.413 120.908 120.500 -0.008 0.000 2.445 76 R HA 0.718 5.053 4.340 -0.007 0.000 0.308 76 R C 0.385 176.682 176.300 -0.005 0.000 0.961 76 R CA -0.066 56.027 56.100 -0.011 0.000 0.862 76 R CB 1.332 31.617 30.300 -0.025 0.000 1.144 76 R HN 0.636 nan 8.270 nan 0.000 0.447 77 A N 2.708 125.531 122.820 0.005 0.000 2.451 77 A HA 0.363 4.679 4.320 -0.007 0.000 0.266 77 A C 0.446 178.029 177.584 -0.002 0.000 1.119 77 A CA -0.381 51.669 52.037 0.022 0.000 0.786 77 A CB -0.289 18.738 19.000 0.045 0.000 1.061 77 A HN 0.897 nan 8.150 nan 0.000 0.503 78 C N 1.395 120.685 119.300 -0.016 0.000 2.898 78 C HA 0.829 5.284 4.460 -0.007 0.000 0.304 78 C C -0.363 174.520 174.990 -0.178 0.000 1.237 78 C CA -0.838 58.122 59.018 -0.097 0.000 1.529 78 C CB 0.800 28.477 27.740 -0.105 0.000 2.021 78 C HN 1.078 nan 8.230 nan 0.000 0.474 79 V N 4.268 123.958 119.914 -0.375 0.000 2.417 79 V HA 0.693 4.809 4.120 -0.007 0.000 0.291 79 V C -0.467 175.305 176.094 -0.536 0.000 1.024 79 V CA -0.370 61.529 62.300 -0.668 0.000 0.861 79 V CB 1.538 32.740 31.823 -1.035 0.000 0.985 79 V HN 1.001 nan 8.190 nan 0.000 0.436 80 M N 7.056 126.446 119.600 -0.351 0.000 2.465 80 M HA 0.560 5.036 4.480 -0.007 0.000 0.316 80 M C -0.837 175.442 176.300 -0.035 0.000 1.121 80 M CA -0.511 54.682 55.300 -0.180 0.000 0.934 80 M CB 2.434 34.976 32.600 -0.097 0.000 1.692 80 M HN 0.449 nan 8.290 nan 0.000 0.444 81 M N 2.421 122.054 119.600 0.055 0.000 2.088 81 M HA 0.263 4.738 4.480 -0.007 0.000 0.346 81 M C -0.409 175.953 176.300 0.103 0.000 1.111 81 M CA -0.183 55.239 55.300 0.203 0.000 1.017 81 M CB 1.196 33.928 32.600 0.220 0.000 1.568 81 M HN 0.571 nan 8.290 nan 0.000 0.445 82 Q N 3.234 123.075 119.800 0.068 0.000 2.421 82 Q HA 0.504 4.840 4.340 -0.007 0.000 0.242 82 Q C -0.302 175.680 176.000 -0.031 0.000 1.024 82 Q CA -0.136 55.664 55.803 -0.005 0.000 0.891 82 Q CB 0.901 29.611 28.738 -0.046 0.000 1.222 82 Q HN 0.958 nan 8.270 nan 0.000 0.483 83 G N 3.045 111.854 108.800 0.016 0.000 2.907 83 G HA2 -0.162 3.794 3.960 -0.007 0.000 0.686 83 G HA3 -0.162 3.794 3.960 -0.007 0.000 0.686 83 G C -1.002 173.864 174.900 -0.056 0.000 1.115 83 G CA -0.353 44.759 45.100 0.020 0.000 0.760 83 G HN 0.813 nan 8.290 nan 0.000 0.620 84 R N -0.005 120.368 120.500 -0.212 0.000 2.922 84 R HA 0.924 5.260 4.340 -0.007 0.000 0.256 84 R C -0.934 174.875 176.300 -0.819 0.000 1.138 84 R CA -1.163 54.585 56.100 -0.586 0.000 0.995 84 R CB 0.854 30.912 30.300 -0.403 0.000 1.226 84 R HN 0.462 nan 8.270 nan 0.000 0.481 85 F N -0.331 119.306 119.950 -0.522 0.000 2.458 85 F HA 0.482 5.005 4.527 -0.006 0.000 0.330 85 F C -0.177 175.202 175.800 -0.701 0.000 1.082 85 F CA -0.641 56.958 58.000 -0.669 0.000 0.995 85 F CB 1.599 40.016 39.000 -0.972 0.000 1.170 85 F HN 0.469 nan 8.300 nan 0.000 0.478 86 H N 1.654 120.705 119.070 -0.031 0.000 2.637 86 H HA 0.302 4.853 4.556 -0.008 0.000 0.363 86 H C 0.884 176.139 175.328 -0.121 0.000 1.131 86 H CA -0.874 55.051 56.048 -0.204 0.000 1.183 86 H CB 1.970 31.209 29.762 -0.871 0.000 1.637 86 H HN 0.762 nan 8.280 nan 0.000 0.531 87 M N 2.070 121.707 119.600 0.061 0.000 2.106 87 M HA -0.230 4.245 4.480 -0.007 0.000 0.259 87 M C 1.250 177.523 176.300 -0.044 0.000 1.068 87 M CA 1.893 57.157 55.300 -0.061 0.000 1.100 87 M CB -0.159 32.387 32.600 -0.089 0.000 1.351 87 M HN 0.838 nan 8.290 nan 0.000 0.404 88 Y N -0.136 120.217 120.300 0.089 0.000 2.483 88 Y HA 0.010 4.556 4.550 -0.007 0.000 0.291 88 Y C 1.522 177.417 175.900 -0.007 0.000 1.143 88 Y CA 1.260 59.364 58.100 0.006 0.000 1.289 88 Y CB -1.370 37.070 38.460 -0.033 0.000 0.983 88 Y HN 0.407 nan 8.280 nan 0.000 0.556 89 E N 0.334 120.446 120.200 -0.147 0.000 2.274 89 E HA 0.106 4.452 4.350 -0.007 0.000 0.194 89 E C 1.637 178.111 176.600 -0.210 0.000 0.996 89 E CA 0.716 57.071 56.400 -0.076 0.000 0.840 89 E CB -0.208 29.500 29.700 0.014 0.000 0.772 89 E HN 0.751 nan 8.360 nan 0.000 0.491 90 G N 0.239 108.909 108.800 -0.215 0.000 2.192 90 G HA2 -0.222 3.734 3.960 -0.007 0.000 0.193 90 G HA3 -0.222 3.734 3.960 -0.007 0.000 0.193 90 G C -0.336 174.334 174.900 -0.384 0.000 0.999 90 G CA -0.475 44.452 45.100 -0.289 0.000 0.659 90 G HN 0.142 nan 8.290 nan 0.000 0.503 91 Y N 2.282 122.435 120.300 -0.245 0.000 2.359 91 Y HA 0.459 5.004 4.550 -0.008 0.000 0.330 91 Y C -1.245 174.397 175.900 -0.430 0.000 1.143 91 Y CA -1.719 56.171 58.100 -0.349 0.000 1.318 91 Y CB 0.651 38.919 38.460 -0.320 0.000 1.234 91 Y HN 0.036 nan 8.280 nan 0.000 0.522 92 P HA 0.033 nan 4.420 nan 0.000 0.274 92 P C 0.173 177.227 177.300 -0.410 0.000 1.237 92 P CA -0.158 62.652 63.100 -0.482 0.000 0.793 92 P CB 0.753 32.096 31.700 -0.594 0.000 0.977 93 F N 0.073 119.940 119.950 -0.138 0.000 2.293 93 F HA -0.082 4.441 4.527 -0.008 0.000 0.300 93 F C 2.276 178.058 175.800 -0.030 0.000 1.086 93 F CA 0.676 58.634 58.000 -0.071 0.000 1.375 93 F CB -1.201 37.800 39.000 0.002 0.000 1.045 93 F HN 0.502 nan 8.300 nan 0.000 0.516 94 W N 0.656 122.058 121.300 0.171 0.000 2.465 94 W HA -0.053 4.606 4.660 -0.002 0.000 0.268 94 W C 1.354 177.989 176.519 0.193 0.000 1.242 94 W CA 0.709 58.151 57.345 0.162 0.000 1.248 94 W CB -1.058 28.480 29.460 0.130 0.000 1.118 94 W HN 0.083 nan 8.180 nan 0.000 0.587 95 K N 0.964 121.089 120.400 -0.458 0.000 2.067 95 K HA -0.038 4.278 4.320 -0.007 0.000 0.203 95 K C 2.219 178.616 176.600 -0.340 0.000 1.048 95 K CA 1.123 57.150 56.287 -0.435 0.000 0.954 95 K CB -0.405 31.651 32.500 -0.739 0.000 0.737 95 K HN -0.080 nan 8.250 nan 0.000 0.444 96 V N 1.912 121.685 119.914 -0.234 0.000 2.324 96 V HA -0.253 3.863 4.120 -0.007 0.000 0.250 96 V C 2.298 178.366 176.094 -0.042 0.000 1.060 96 V CA 2.457 64.699 62.300 -0.097 0.000 1.042 96 V CB -0.785 31.090 31.823 0.087 0.000 0.650 96 V HN 0.563 nan 8.190 nan 0.000 0.450 97 T N -3.622 110.918 114.554 -0.023 0.000 3.086 97 T HA 0.040 4.385 4.350 -0.007 0.000 0.250 97 T C 1.500 176.121 174.700 -0.132 0.000 1.074 97 T CA 0.101 62.152 62.100 -0.082 0.000 0.988 97 T CB -0.336 68.496 68.868 -0.060 0.000 0.988 97 T HN 0.318 nan 8.240 nan 0.000 0.530 98 F N 3.947 123.747 119.950 -0.250 0.000 2.087 98 F HA 0.017 4.539 4.527 -0.008 0.000 0.299 98 F C -1.138 174.353 175.800 -0.515 0.000 1.100 98 F CA 1.016 58.799 58.000 -0.362 0.000 1.226 98 F CB -1.165 37.453 39.000 -0.637 0.000 0.983 98 F HN 0.183 nan 8.300 nan 0.000 0.479 99 P HA -0.147 nan 4.420 nan 0.000 0.219 99 P C 2.025 178.480 177.300 -1.408 0.000 1.146 99 P CA 1.581 64.014 63.100 -1.111 0.000 0.808 99 P CB -0.080 31.111 31.700 -0.848 0.000 0.779 100 V N -0.230 119.168 119.914 -0.860 0.000 2.358 100 V HA -0.220 3.895 4.120 -0.007 0.000 0.246 100 V C 2.436 178.231 176.094 -0.499 0.000 1.047 100 V CA 1.792 63.741 62.300 -0.586 0.000 1.035 100 V CB -0.922 30.723 31.823 -0.297 0.000 0.658 100 V HN 0.062 nan 8.190 nan 0.000 0.452 101 R N -0.481 119.652 120.500 -0.612 0.000 2.092 101 R HA -0.087 4.248 4.340 -0.007 0.000 0.231 101 R C 2.234 178.275 176.300 -0.432 0.000 1.119 101 R CA 1.135 56.812 56.100 -0.704 0.000 0.970 101 R CB -0.484 29.004 30.300 -1.354 0.000 0.864 101 R HN 0.392 nan 8.270 nan 0.000 0.440 102 V N 0.765 120.364 119.914 -0.525 0.000 2.332 102 V HA -0.273 3.843 4.120 -0.007 0.000 0.248 102 V C 1.973 178.046 176.094 -0.034 0.000 1.055 102 V CA 1.751 63.869 62.300 -0.304 0.000 1.038 102 V CB -0.553 31.013 31.823 -0.429 0.000 0.651 102 V HN 0.149 nan 8.190 nan 0.000 0.450 103 F N 0.605 120.494 119.950 -0.102 0.000 2.095 103 F HA -0.155 4.369 4.527 -0.006 0.000 0.298 103 F C 2.558 178.344 175.800 -0.024 0.000 1.104 103 F CA 1.780 59.753 58.000 -0.046 0.000 1.232 103 F CB -1.187 37.770 39.000 -0.071 0.000 0.987 103 F HN 0.088 nan 8.300 nan 0.000 0.475 104 R N 0.922 121.502 120.500 0.134 0.000 2.091 104 R HA -0.132 4.204 4.340 -0.007 0.000 0.238 104 R C 2.057 178.425 176.300 0.114 0.000 1.136 104 R CA 1.408 57.568 56.100 0.100 0.000 0.959 104 R CB -0.943 29.396 30.300 0.066 0.000 0.856 104 R HN 0.351 nan 8.270 nan 0.000 0.437 105 L N 0.020 121.310 121.223 0.112 0.000 2.275 105 L HA -0.071 4.264 4.340 -0.007 0.000 0.215 105 L C 1.980 178.913 176.870 0.105 0.000 1.119 105 L CA 0.672 55.573 54.840 0.101 0.000 0.790 105 L CB -0.314 41.787 42.059 0.069 0.000 0.919 105 L HN 0.218 nan 8.230 nan 0.000 0.443 106 L N -0.285 121.024 121.223 0.143 0.000 2.376 106 L HA -0.010 4.325 4.340 -0.007 0.000 0.219 106 L C 1.548 178.492 176.870 0.123 0.000 1.133 106 L CA 0.870 55.807 54.840 0.161 0.000 0.816 106 L CB -0.519 41.687 42.059 0.246 0.000 0.933 106 L HN 0.526 nan 8.230 nan 0.000 0.449 107 G N -0.596 108.266 108.800 0.104 0.000 2.163 107 G HA2 -0.219 3.737 3.960 -0.007 0.000 0.213 107 G HA3 -0.219 3.737 3.960 -0.007 0.000 0.213 107 G C 0.207 175.145 174.900 0.062 0.000 0.991 107 G CA -0.135 45.010 45.100 0.075 0.000 0.653 107 G HN 0.045 nan 8.290 nan 0.000 0.518 108 V N 0.654 120.611 119.914 0.072 0.000 2.763 108 V HA 0.255 4.371 4.120 -0.007 0.000 0.306 108 V C 1.329 177.443 176.094 0.033 0.000 1.059 108 V CA 1.345 63.666 62.300 0.035 0.000 1.138 108 V CB 1.365 33.204 31.823 0.027 0.000 0.940 108 V HN 0.505 nan 8.190 nan 0.000 0.489 109 E N 1.258 121.465 120.200 0.011 0.000 2.453 109 E HA 0.140 4.485 4.350 -0.007 0.000 0.211 109 E C -0.033 176.568 176.600 0.003 0.000 0.897 109 E CA 0.206 56.612 56.400 0.010 0.000 1.063 109 E CB 0.951 30.655 29.700 0.007 0.000 1.080 109 E HN 0.721 nan 8.360 nan 0.000 0.512 110 T N 1.450 116.000 114.554 -0.007 0.000 2.881 110 T HA 0.415 4.761 4.350 -0.007 0.000 0.290 110 T C -1.262 173.430 174.700 -0.013 0.000 1.000 110 T CA -0.590 61.506 62.100 -0.006 0.000 0.978 110 T CB 1.945 70.805 68.868 -0.013 0.000 0.997 110 T HN -0.077 nan 8.240 nan 0.000 0.443 111 L N 4.620 125.846 121.223 0.006 0.000 2.296 111 L HA 0.725 5.061 4.340 -0.007 0.000 0.286 111 L C -0.955 175.931 176.870 0.028 0.000 1.023 111 L CA -0.471 54.372 54.840 0.004 0.000 0.812 111 L CB 1.138 43.210 42.059 0.021 0.000 1.223 111 L HN 0.445 nan 8.230 nan 0.000 0.421 112 V N 5.929 125.849 119.914 0.010 0.000 2.394 112 V HA 0.601 4.717 4.120 -0.007 0.000 0.282 112 V C -0.442 175.609 176.094 -0.072 0.000 1.031 112 V CA -0.535 61.789 62.300 0.039 0.000 0.881 112 V CB 1.577 33.437 31.823 0.061 0.000 0.982 112 V HN 0.605 nan 8.190 nan 0.000 0.451 113 V N 5.404 125.225 119.914 -0.156 0.000 2.623 113 V HA 0.844 4.959 4.120 -0.007 0.000 0.304 113 V C -0.148 175.714 176.094 -0.387 0.000 1.054 113 V CA 0.243 62.417 62.300 -0.209 0.000 0.882 113 V CB 2.477 34.220 31.823 -0.133 0.000 1.002 113 V HN 1.086 nan 8.190 nan 0.000 0.424 114 T N 3.201 117.517 114.554 -0.398 0.000 2.907 114 T HA 0.851 5.196 4.350 -0.007 0.000 0.290 114 T C -0.715 173.830 174.700 -0.259 0.000 1.066 114 T CA -0.458 61.327 62.100 -0.526 0.000 1.012 114 T CB 2.116 70.511 68.868 -0.788 0.000 1.184 114 T HN 1.240 nan 8.240 nan 0.000 0.522 115 N N -0.535 118.062 118.700 -0.171 0.000 3.020 115 N HA 0.618 5.353 4.740 -0.007 0.000 0.248 115 N C -1.444 174.120 175.510 0.091 0.000 1.480 115 N CA -0.930 52.112 53.050 -0.012 0.000 0.874 115 N CB 1.103 39.569 38.487 -0.034 0.000 1.433 115 N HN 0.993 nan 8.380 nan 0.000 0.530 116 A N -0.501 122.414 122.820 0.158 0.000 2.295 116 A HA 0.933 5.248 4.320 -0.007 0.000 0.318 116 A C -0.426 177.300 177.584 0.236 0.000 1.134 116 A CA -0.052 52.095 52.037 0.184 0.000 0.827 116 A CB 0.351 19.460 19.000 0.181 0.000 1.136 116 A HN 1.222 nan 8.150 nan 0.000 0.493 117 A N 0.506 123.456 122.820 0.216 0.000 2.594 117 A HA 0.749 5.065 4.320 -0.007 0.000 0.295 117 A C 0.063 177.735 177.584 0.147 0.000 1.071 117 A CA -0.049 52.127 52.037 0.231 0.000 0.685 117 A CB 0.999 20.196 19.000 0.327 0.000 1.285 117 A HN 1.926 nan 8.150 nan 0.000 0.405 118 G N -0.014 108.848 108.800 0.103 0.000 2.415 118 G HA2 0.516 4.471 3.960 -0.007 0.000 0.269 118 G HA3 0.516 4.471 3.960 -0.007 0.000 0.269 118 G C 0.406 175.352 174.900 0.077 0.000 1.209 118 G CA 0.231 45.358 45.100 0.045 0.000 0.835 118 G HN 1.344 nan 8.290 nan 0.000 0.534 119 G N 0.808 109.660 108.800 0.087 0.000 2.351 119 G HA2 0.387 4.343 3.960 -0.007 0.000 0.287 119 G HA3 0.387 4.343 3.960 -0.007 0.000 0.287 119 G C 0.833 175.728 174.900 -0.008 0.000 1.159 119 G CA -0.520 44.663 45.100 0.138 0.000 0.929 119 G HN 0.533 nan 8.290 nan 0.000 0.435 120 L N 2.305 123.485 121.223 -0.071 0.000 2.249 120 L HA 0.118 4.453 4.340 -0.007 0.000 0.207 120 L C 1.402 178.130 176.870 -0.237 0.000 1.090 120 L CA -0.120 54.642 54.840 -0.131 0.000 0.802 120 L CB -0.103 41.892 42.059 -0.107 0.000 0.947 120 L HN 0.413 nan 8.230 nan 0.000 0.453 121 N N 1.839 120.258 118.700 -0.469 0.000 2.452 121 N HA 0.022 4.758 4.740 -0.007 0.000 0.266 121 N C -1.718 173.514 175.510 -0.463 0.000 1.175 121 N CA -1.390 51.270 53.050 -0.650 0.000 0.945 121 N CB 1.351 38.996 38.487 -1.403 0.000 1.063 121 N HN -0.040 nan 8.380 nan 0.000 0.472 122 P HA -0.044 nan 4.420 nan 0.000 0.230 122 P C 0.225 177.482 177.300 -0.073 0.000 1.158 122 P CA 0.795 63.819 63.100 -0.128 0.000 0.769 122 P CB 0.410 32.053 31.700 -0.094 0.000 0.807 123 N N -0.811 117.831 118.700 -0.096 0.000 2.515 123 N HA 0.011 4.746 4.740 -0.007 0.000 0.185 123 N C 0.337 175.993 175.510 0.242 0.000 1.109 123 N CA 0.506 53.581 53.050 0.042 0.000 0.903 123 N CB -0.105 38.408 38.487 0.043 0.000 0.969 123 N HN 0.128 nan 8.380 nan 0.000 0.450 124 F N 1.695 121.634 119.950 -0.019 0.000 2.370 124 F HA 0.349 4.871 4.527 -0.008 0.000 0.324 124 F C 1.044 176.833 175.800 -0.019 0.000 1.116 124 F CA -0.810 57.178 58.000 -0.021 0.000 1.123 124 F CB 0.646 39.634 39.000 -0.021 0.000 1.238 124 F HN -0.212 nan 8.300 nan 0.000 0.536 125 E N 0.296 120.593 120.200 0.161 0.000 2.336 125 E HA 0.351 4.696 4.350 -0.007 0.000 0.267 125 E C -1.048 175.582 176.600 0.049 0.000 0.906 125 E CA -0.980 55.468 56.400 0.080 0.000 0.781 125 E CB 2.596 32.324 29.700 0.046 0.000 1.261 125 E HN 0.145 nan 8.360 nan 0.000 0.436 126 V N 1.256 121.191 119.914 0.035 0.000 2.617 126 V HA 0.234 4.350 4.120 -0.007 0.000 0.304 126 V C 1.452 177.553 176.094 0.012 0.000 1.040 126 V CA 1.883 64.196 62.300 0.022 0.000 1.149 126 V CB 0.193 32.024 31.823 0.014 0.000 0.914 126 V HN 1.025 nan 8.190 nan 0.000 0.487 127 G N 3.691 112.496 108.800 0.008 0.000 2.194 127 G HA2 -0.185 3.770 3.960 -0.007 0.000 0.236 127 G HA3 -0.185 3.770 3.960 -0.007 0.000 0.236 127 G C -0.067 174.817 174.900 -0.027 0.000 0.987 127 G CA -0.002 45.101 45.100 0.006 0.000 0.635 127 G HN 0.683 nan 8.290 nan 0.000 0.520 128 D N 0.412 120.766 120.400 -0.076 0.000 2.399 128 D HA 0.448 5.084 4.640 -0.007 0.000 0.241 128 D C 0.944 177.095 176.300 -0.247 0.000 1.133 128 D CA 0.288 54.172 54.000 -0.193 0.000 0.890 128 D CB 0.742 41.361 40.800 -0.301 0.000 1.201 128 D HN 0.351 nan 8.370 nan 0.000 0.432 129 I N 1.977 122.309 120.570 -0.398 0.000 2.336 129 I HA 0.224 4.389 4.170 -0.007 0.000 0.292 129 I C 0.153 175.968 176.117 -0.503 0.000 0.991 129 I CA -0.451 60.581 61.300 -0.446 0.000 1.227 129 I CB 1.192 38.769 38.000 -0.705 0.000 1.366 129 I HN 0.113 nan 8.210 nan 0.000 0.466 130 M N 7.761 127.160 119.600 -0.334 0.000 2.072 130 M HA 0.428 4.904 4.480 -0.007 0.000 0.331 130 M C -0.956 175.256 176.300 -0.146 0.000 1.004 130 M CA -0.741 54.372 55.300 -0.312 0.000 0.952 130 M CB 0.855 33.290 32.600 -0.276 0.000 1.511 130 M HN 0.467 nan 8.290 nan 0.000 0.422 131 L N 5.610 126.733 121.223 -0.168 0.000 2.525 131 L HA 0.097 4.432 4.340 -0.007 0.000 0.278 131 L C -0.135 176.641 176.870 -0.155 0.000 1.218 131 L CA 0.302 55.065 54.840 -0.128 0.000 0.878 131 L CB 0.069 42.072 42.059 -0.094 0.000 1.127 131 L HN 0.678 nan 8.230 nan 0.000 0.492 132 I N 4.113 124.514 120.570 -0.283 0.000 2.322 132 I HA 0.089 4.254 4.170 -0.007 0.000 0.292 132 I C 1.308 177.129 176.117 -0.493 0.000 1.060 132 I CA 0.076 61.117 61.300 -0.432 0.000 1.309 132 I CB 0.879 38.483 38.000 -0.661 0.000 1.415 132 I HN 0.665 nan 8.210 nan 0.000 0.492 133 R N 3.555 123.887 120.500 -0.280 0.000 2.173 133 R HA 0.079 4.414 4.340 -0.007 0.000 0.208 133 R C -0.081 176.133 176.300 -0.143 0.000 1.035 133 R CA 0.808 56.831 56.100 -0.128 0.000 1.004 133 R CB 0.415 30.711 30.300 -0.006 0.000 0.917 133 R HN 0.681 nan 8.270 nan 0.000 0.462 134 D N -1.167 119.057 120.400 -0.292 0.000 2.710 134 D HA 0.136 4.771 4.640 -0.007 0.000 0.276 134 D C -1.655 174.601 176.300 -0.074 0.000 1.267 134 D CA -0.519 53.416 54.000 -0.107 0.000 0.772 134 D CB 1.216 42.014 40.800 -0.003 0.000 1.299 134 D HN 0.320 nan 8.370 nan 0.000 0.421 135 H N -0.728 118.422 119.070 0.132 0.000 2.949 135 H HA 0.728 5.279 4.556 -0.008 0.000 0.356 135 H C -0.880 174.503 175.328 0.092 0.000 1.212 135 H CA -1.013 55.117 56.048 0.137 0.000 1.136 135 H CB 1.525 31.432 29.762 0.241 0.000 1.869 135 H HN 0.252 nan 8.280 nan 0.000 0.556 136 I N 2.040 122.784 120.570 0.289 0.000 2.418 136 I HA 0.092 4.257 4.170 -0.007 0.000 0.287 136 I C -0.453 175.630 176.117 -0.055 0.000 1.008 136 I CA -0.711 60.658 61.300 0.116 0.000 1.104 136 I CB 1.708 39.726 38.000 0.030 0.000 1.264 136 I HN 0.504 nan 8.210 nan 0.000 0.438 137 N N 7.050 125.636 118.700 -0.189 0.000 2.801 137 N HA 0.318 5.053 4.740 -0.007 0.000 0.235 137 N C 0.607 175.764 175.510 -0.588 0.000 1.069 137 N CA -0.174 52.682 53.050 -0.324 0.000 0.946 137 N CB 0.663 39.010 38.487 -0.233 0.000 1.212 137 N HN 0.609 nan 8.380 nan 0.000 0.509 138 L N 3.092 124.044 121.223 -0.452 0.000 2.017 138 L HA -0.006 4.330 4.340 -0.007 0.000 0.208 138 L C -0.622 176.147 176.870 -0.168 0.000 1.073 138 L CA 1.157 55.746 54.840 -0.419 0.000 0.745 138 L CB -1.242 40.721 42.059 -0.161 0.000 0.894 138 L HN 0.381 nan 8.230 nan 0.000 0.432 139 P HA -0.140 nan 4.420 nan 0.000 0.218 139 P C 1.548 178.921 177.300 0.122 0.000 1.148 139 P CA 1.662 64.832 63.100 0.118 0.000 0.822 139 P CB -0.182 31.699 31.700 0.302 0.000 0.784 140 G N -1.427 107.388 108.800 0.024 0.000 2.443 140 G HA2 -0.234 3.722 3.960 -0.007 0.000 0.219 140 G HA3 -0.234 3.722 3.960 -0.007 0.000 0.219 140 G C 1.090 176.128 174.900 0.230 0.000 1.131 140 G CA 0.193 45.346 45.100 0.087 0.000 0.775 140 G HN 0.118 nan 8.290 nan 0.000 0.547 141 F N 1.772 121.770 119.950 0.079 0.000 2.216 141 F HA 0.024 4.546 4.527 -0.008 0.000 0.300 141 F C 2.573 178.412 175.800 0.066 0.000 1.085 141 F CA 0.657 58.698 58.000 0.068 0.000 1.326 141 F CB -0.567 38.468 39.000 0.059 0.000 1.027 141 F HN 0.067 nan 8.300 nan 0.000 0.497 142 S N -1.008 114.847 115.700 0.259 0.000 2.605 142 S HA 0.334 4.799 4.470 -0.007 0.000 0.217 142 S C 1.757 176.441 174.600 0.140 0.000 0.958 142 S CA 0.549 58.849 58.200 0.167 0.000 0.919 142 S CB -0.232 63.049 63.200 0.136 0.000 0.780 142 S HN 0.579 nan 8.310 nan 0.000 0.507 143 G N 1.717 110.612 108.800 0.158 0.000 2.179 143 G HA2 -0.211 3.745 3.960 -0.007 0.000 0.260 143 G HA3 -0.211 3.745 3.960 -0.007 0.000 0.260 143 G C -0.203 174.788 174.900 0.151 0.000 0.977 143 G CA -0.299 44.885 45.100 0.139 0.000 0.641 143 G HN 0.456 nan 8.290 nan 0.000 0.533 144 E N 1.210 121.517 120.200 0.180 0.000 2.029 144 E HA 0.273 4.619 4.350 -0.007 0.000 0.276 144 E C -0.103 176.726 176.600 0.382 0.000 1.163 144 E CA 0.038 56.589 56.400 0.251 0.000 0.909 144 E CB 0.527 30.367 29.700 0.233 0.000 1.046 144 E HN 0.416 nan 8.360 nan 0.000 0.406 145 N N 3.975 122.887 118.700 0.353 0.000 2.406 145 N HA 0.148 4.883 4.740 -0.007 0.000 0.283 145 N C -2.356 173.289 175.510 0.225 0.000 1.074 145 N CA -1.508 51.671 53.050 0.215 0.000 0.916 145 N CB 2.152 40.707 38.487 0.113 0.000 1.639 145 N HN -0.035 nan 8.380 nan 0.000 0.485 146 P HA -0.017 nan 4.420 nan 0.000 0.225 146 P C 1.116 178.469 177.300 0.088 0.000 1.148 146 P CA 0.791 63.998 63.100 0.178 0.000 0.779 146 P CB 0.593 32.327 31.700 0.057 0.000 0.780 147 L N -1.366 119.853 121.223 -0.007 0.000 2.558 147 L HA 0.150 4.486 4.340 -0.007 0.000 0.225 147 L C 1.660 178.506 176.870 -0.039 0.000 1.128 147 L CA -0.327 54.455 54.840 -0.096 0.000 0.868 147 L CB -0.447 41.487 42.059 -0.207 0.000 1.006 147 L HN -0.101 nan 8.230 nan 0.000 0.454 148 R N 1.271 121.790 120.500 0.032 0.000 2.585 148 R HA 0.340 4.676 4.340 -0.007 0.000 0.275 148 R C 0.305 176.608 176.300 0.004 0.000 1.018 148 R CA 1.034 57.153 56.100 0.033 0.000 1.072 148 R CB 0.250 30.596 30.300 0.077 0.000 0.953 148 R HN 0.229 nan 8.270 nan 0.000 0.419 149 G N 3.750 112.540 108.800 -0.016 0.000 2.434 149 G HA2 -0.145 3.810 3.960 -0.007 0.000 0.671 149 G HA3 -0.145 3.810 3.960 -0.007 0.000 0.671 149 G C -2.632 172.245 174.900 -0.039 0.000 1.280 149 G CA -1.076 44.003 45.100 -0.035 0.000 0.975 149 G HN 0.570 nan 8.290 nan 0.000 0.510 150 P HA 0.209 nan 4.420 nan 0.000 0.263 150 P C 0.034 177.323 177.300 -0.019 0.000 1.175 150 P CA 0.091 63.174 63.100 -0.029 0.000 0.761 150 P CB 0.332 32.021 31.700 -0.018 0.000 0.794 151 N N 2.028 120.709 118.700 -0.031 0.000 2.514 151 N HA 0.120 4.855 4.740 -0.007 0.000 0.277 151 N C -0.473 175.068 175.510 0.052 0.000 1.126 151 N CA -0.294 52.757 53.050 0.002 0.000 0.978 151 N CB 0.473 38.941 38.487 -0.032 0.000 1.106 151 N HN 0.187 nan 8.380 nan 0.000 0.461 152 E N 1.923 122.209 120.200 0.144 0.000 2.014 152 E HA 0.122 4.467 4.350 -0.007 0.000 0.275 152 E C 0.012 176.656 176.600 0.074 0.000 0.997 152 E CA 0.023 56.495 56.400 0.119 0.000 0.804 152 E CB 0.300 30.162 29.700 0.271 0.000 1.090 152 E HN 0.602 nan 8.360 nan 0.000 0.401 153 E N 3.051 123.223 120.200 -0.045 0.000 2.268 153 E HA -0.142 4.203 4.350 -0.007 0.000 0.195 153 E C 1.186 177.690 176.600 -0.160 0.000 0.995 153 E CA 0.581 56.934 56.400 -0.078 0.000 0.836 153 E CB 0.179 29.828 29.700 -0.086 0.000 0.763 153 E HN 0.430 nan 8.360 nan 0.000 0.491 154 R N -0.502 119.807 120.500 -0.318 0.000 2.237 154 R HA -0.081 4.254 4.340 -0.007 0.000 0.219 154 R C 1.368 177.455 176.300 -0.354 0.000 1.080 154 R CA 0.807 56.631 56.100 -0.460 0.000 0.995 154 R CB 0.029 29.750 30.300 -0.964 0.000 0.875 154 R HN 0.140 nan 8.270 nan 0.000 0.462 155 F N -1.018 118.887 119.950 -0.075 0.000 2.274 155 F HA 0.306 4.827 4.527 -0.009 0.000 0.288 155 F C 1.481 177.086 175.800 -0.324 0.000 1.069 155 F CA 0.828 58.766 58.000 -0.103 0.000 1.343 155 F CB -0.058 38.939 39.000 -0.005 0.000 1.089 155 F HN 0.035 nan 8.300 nan 0.000 0.517 156 G N -0.876 107.762 108.800 -0.270 0.000 2.427 156 G HA2 0.440 4.396 3.960 -0.007 0.000 0.306 156 G HA3 0.440 4.396 3.960 -0.007 0.000 0.306 156 G C -1.568 173.180 174.900 -0.254 0.000 1.280 156 G CA -0.214 44.552 45.100 -0.557 0.000 0.837 156 G HN 0.171 nan 8.290 nan 0.000 0.482 157 V N -1.209 118.622 119.914 -0.138 0.000 3.036 157 V HA 0.702 4.817 4.120 -0.007 0.000 0.308 157 V C 1.808 177.973 176.094 0.119 0.000 1.070 157 V CA 0.300 62.620 62.300 0.033 0.000 1.056 157 V CB 1.451 33.301 31.823 0.046 0.000 1.084 157 V HN 1.009 nan 8.190 nan 0.000 0.471 158 R N 1.888 122.365 120.500 -0.040 0.000 2.081 158 R HA 0.041 4.377 4.340 -0.007 0.000 0.235 158 R C 0.391 176.433 176.300 -0.429 0.000 1.131 158 R CA 1.830 57.736 56.100 -0.323 0.000 0.960 158 R CB -0.438 29.489 30.300 -0.622 0.000 0.856 158 R HN 0.722 nan 8.270 nan 0.000 0.436 159 F N 2.500 122.503 119.950 0.090 0.000 2.449 159 F HA 0.420 4.943 4.527 -0.008 0.000 0.344 159 F C -1.982 173.868 175.800 0.083 0.000 1.180 159 F CA -2.754 55.290 58.000 0.074 0.000 1.209 159 F CB 0.977 40.008 39.000 0.052 0.000 1.440 159 F HN 0.015 nan 8.300 nan 0.000 0.526 160 P HA 0.352 nan 4.420 nan 0.000 0.275 160 P C -0.435 176.951 177.300 0.144 0.000 1.227 160 P CA -0.230 62.979 63.100 0.182 0.000 0.781 160 P CB 1.481 33.312 31.700 0.218 0.000 0.906 161 A N 3.402 126.283 122.820 0.102 0.000 2.340 161 A HA 0.428 4.743 4.320 -0.007 0.000 0.268 161 A C 0.930 178.545 177.584 0.051 0.000 1.100 161 A CA -0.285 51.796 52.037 0.074 0.000 0.803 161 A CB 0.096 19.128 19.000 0.053 0.000 1.043 161 A HN 0.512 nan 8.150 nan 0.000 0.488 162 M N 1.784 121.409 119.600 0.041 0.000 2.306 162 M HA 0.026 4.501 4.480 -0.007 0.000 0.292 162 M C 1.745 178.027 176.300 -0.030 0.000 1.018 162 M CA 0.821 56.123 55.300 0.002 0.000 1.007 162 M CB -0.575 32.042 32.600 0.029 0.000 1.510 162 M HN 0.917 nan 8.290 nan 0.000 0.537 163 S N 0.787 116.489 115.700 0.002 0.000 2.474 163 S HA -0.085 4.381 4.470 -0.007 0.000 0.235 163 S C 0.867 175.475 174.600 0.013 0.000 0.997 163 S CA 1.180 59.385 58.200 0.008 0.000 0.949 163 S CB -0.478 62.736 63.200 0.022 0.000 0.766 163 S HN 0.506 nan 8.310 nan 0.000 0.517 164 D N 0.557 120.959 120.400 0.003 0.000 2.643 164 D HA 0.506 5.141 4.640 -0.007 0.000 0.244 164 D C 1.177 177.462 176.300 -0.024 0.000 1.257 164 D CA 0.135 54.142 54.000 0.011 0.000 0.831 164 D CB 0.157 40.966 40.800 0.015 0.000 1.043 164 D HN 0.317 nan 8.370 nan 0.000 0.488 165 A N -0.088 122.680 122.820 -0.085 0.000 1.933 165 A HA -0.093 4.223 4.320 -0.007 0.000 0.218 165 A C 0.309 177.668 177.584 -0.375 0.000 1.175 165 A CA 0.678 52.551 52.037 -0.274 0.000 0.628 165 A CB -0.670 18.052 19.000 -0.463 0.000 0.814 165 A HN 0.320 nan 8.150 nan 0.000 0.444 166 Y N 0.784 121.085 120.300 0.000 0.000 2.518 166 Y HA 0.363 4.908 4.550 -0.007 0.000 0.344 166 Y C -0.003 175.934 175.900 0.061 0.000 0.982 166 Y CA -1.516 56.598 58.100 0.023 0.000 1.234 166 Y CB 0.089 38.548 38.460 -0.002 0.000 1.114 166 Y HN 0.265 nan 8.280 nan 0.000 0.515 167 D N 2.717 123.211 120.400 0.158 0.000 2.662 167 D HA -0.110 4.525 4.640 -0.007 0.000 0.233 167 D C 1.514 177.914 176.300 0.167 0.000 1.129 167 D CA 0.560 54.641 54.000 0.136 0.000 0.851 167 D CB 0.772 41.645 40.800 0.122 0.000 1.152 167 D HN 0.598 nan 8.370 nan 0.000 0.507 168 R N 3.007 123.582 120.500 0.124 0.000 2.073 168 R HA -0.178 4.158 4.340 -0.007 0.000 0.234 168 R C 0.936 177.308 176.300 0.119 0.000 1.134 168 R CA 1.625 57.798 56.100 0.122 0.000 0.952 168 R CB 0.005 30.359 30.300 0.089 0.000 0.850 168 R HN 0.555 nan 8.270 nan 0.000 0.433 169 D N 0.362 120.815 120.400 0.089 0.000 2.123 169 D HA -0.188 4.448 4.640 -0.007 0.000 0.196 169 D C 1.955 178.294 176.300 0.064 0.000 0.992 169 D CA 1.520 55.560 54.000 0.067 0.000 0.833 169 D CB -0.162 40.662 40.800 0.040 0.000 0.954 169 D HN 0.333 nan 8.370 nan 0.000 0.455 170 M N -0.118 119.524 119.600 0.069 0.000 2.296 170 M HA -0.080 4.396 4.480 -0.007 0.000 0.265 170 M C 2.147 178.496 176.300 0.082 0.000 1.064 170 M CA 1.004 56.305 55.300 0.001 0.000 1.109 170 M CB -0.014 32.575 32.600 -0.017 0.000 1.396 170 M HN -0.060 nan 8.290 nan 0.000 0.430 171 R N -0.109 120.539 120.500 0.246 0.000 2.073 171 R HA -0.114 4.221 4.340 -0.007 0.000 0.229 171 R C 2.172 178.627 176.300 0.259 0.000 1.120 171 R CA 1.237 57.519 56.100 0.303 0.000 0.967 171 R CB -0.233 30.238 30.300 0.284 0.000 0.862 171 R HN 0.486 nan 8.270 nan 0.000 0.436 172 Q N 0.547 120.472 119.800 0.209 0.000 2.084 172 Q HA -0.164 4.172 4.340 -0.007 0.000 0.202 172 Q C 1.877 177.976 176.000 0.166 0.000 0.978 172 Q CA 1.534 57.455 55.803 0.197 0.000 0.844 172 Q CB 0.048 28.861 28.738 0.125 0.000 0.898 172 Q HN 0.254 nan 8.270 nan 0.000 0.426 173 K N -0.030 120.424 120.400 0.091 0.000 2.211 173 K HA -0.056 4.259 4.320 -0.007 0.000 0.203 173 K C 2.011 178.650 176.600 0.065 0.000 1.050 173 K CA 0.881 57.198 56.287 0.050 0.000 0.945 173 K CB -0.044 32.444 32.500 -0.020 0.000 0.732 173 K HN 0.132 nan 8.250 nan 0.000 0.451 174 A N 1.307 124.160 122.820 0.054 0.000 1.930 174 A HA -0.173 4.142 4.320 -0.007 0.000 0.217 174 A C 1.803 179.548 177.584 0.268 0.000 1.175 174 A CA 1.203 53.331 52.037 0.152 0.000 0.627 174 A CB -0.585 18.539 19.000 0.207 0.000 0.815 174 A HN 0.249 nan 8.150 nan 0.000 0.443 175 H N 0.031 119.239 119.070 0.229 0.000 2.353 175 H HA -0.069 4.482 4.556 -0.007 0.000 0.300 175 H C 2.538 177.986 175.328 0.199 0.000 1.090 175 H CA 1.733 57.891 56.048 0.183 0.000 1.327 175 H CB -0.254 29.574 29.762 0.110 0.000 1.383 175 H HN 0.478 nan 8.280 nan 0.000 0.508 176 S N -0.172 115.688 115.700 0.268 0.000 2.368 176 S HA -0.115 4.350 4.470 -0.007 0.000 0.225 176 S C 2.271 176.980 174.600 0.182 0.000 1.030 176 S CA 1.526 59.836 58.200 0.183 0.000 0.999 176 S CB -0.251 63.023 63.200 0.123 0.000 0.844 176 S HN 0.467 nan 8.310 nan 0.000 0.459 177 T N 1.244 115.931 114.554 0.221 0.000 2.746 177 T HA -0.133 4.212 4.350 -0.007 0.000 0.267 177 T C 1.333 176.192 174.700 0.266 0.000 1.039 177 T CA 0.955 63.199 62.100 0.239 0.000 1.142 177 T CB -0.309 68.733 68.868 0.290 0.000 0.866 177 T HN 0.577 nan 8.240 nan 0.000 0.444 178 W N 2.263 123.624 121.300 0.102 0.000 2.338 178 W HA -0.143 4.512 4.660 -0.007 0.000 0.304 178 W C 1.900 178.380 176.519 -0.064 0.000 1.212 178 W CA 1.232 58.506 57.345 -0.120 0.000 1.264 178 W CB -0.181 29.129 29.460 -0.251 0.000 1.142 178 W HN 0.280 nan 8.180 nan 0.000 0.512 179 K N 0.094 120.582 120.400 0.146 0.000 2.026 179 K HA -0.285 4.030 4.320 -0.007 0.000 0.208 179 K C 2.184 178.756 176.600 -0.046 0.000 1.048 179 K CA 1.890 58.204 56.287 0.044 0.000 0.929 179 K CB -0.834 31.727 32.500 0.102 0.000 0.713 179 K HN 0.129 nan 8.250 nan 0.000 0.439 180 Q N 0.605 120.398 119.800 -0.011 0.000 2.173 180 Q HA -0.213 4.122 4.340 -0.007 0.000 0.208 180 Q C 1.944 177.887 176.000 -0.095 0.000 0.989 180 Q CA 1.706 57.490 55.803 -0.031 0.000 0.872 180 Q CB -0.027 28.715 28.738 0.006 0.000 0.909 180 Q HN 0.380 nan 8.270 nan 0.000 0.420 181 M N -1.302 118.192 119.600 -0.178 0.000 2.460 181 M HA -0.024 4.451 4.480 -0.007 0.000 0.263 181 M C 1.200 177.314 176.300 -0.309 0.000 1.071 181 M CA 0.957 56.090 55.300 -0.278 0.000 1.096 181 M CB 0.106 32.425 32.600 -0.468 0.000 1.408 181 M HN 0.460 nan 8.290 nan 0.000 0.463 182 G N 1.445 110.072 108.800 -0.287 0.000 2.225 182 G HA2 -0.212 3.743 3.960 -0.007 0.000 0.267 182 G HA3 -0.212 3.743 3.960 -0.007 0.000 0.267 182 G C -0.265 174.466 174.900 -0.283 0.000 1.024 182 G CA -0.041 44.923 45.100 -0.227 0.000 0.784 182 G HN 0.438 nan 8.290 nan 0.000 0.507 183 E N -0.251 119.649 120.200 -0.499 0.000 2.413 183 E HA 0.110 4.455 4.350 -0.007 0.000 0.263 183 E C 1.477 177.965 176.600 -0.187 0.000 1.015 183 E CA -0.024 56.105 56.400 -0.452 0.000 0.916 183 E CB 0.508 29.654 29.700 -0.923 0.000 0.947 183 E HN 0.644 nan 8.360 nan 0.000 0.440 184 Q N 1.322 121.074 119.800 -0.079 0.000 2.212 184 Q HA -0.050 4.285 4.340 -0.007 0.000 0.199 184 Q C 0.626 176.666 176.000 0.067 0.000 0.950 184 Q CA 0.480 56.280 55.803 -0.006 0.000 0.863 184 Q CB 0.102 28.832 28.738 -0.013 0.000 0.944 184 Q HN 0.138 nan 8.270 nan 0.000 0.465 185 R N 3.283 123.848 120.500 0.109 0.000 2.401 185 R HA -0.014 4.321 4.340 -0.007 0.000 0.299 185 R C -0.332 176.136 176.300 0.281 0.000 1.064 185 R CA 0.048 56.237 56.100 0.149 0.000 1.000 185 R CB 0.271 30.648 30.300 0.130 0.000 0.973 185 R HN 0.156 nan 8.270 nan 0.000 0.438 186 E N 3.447 123.736 120.200 0.150 0.000 2.418 186 E HA -0.004 4.342 4.350 -0.007 0.000 0.261 186 E C -0.648 175.827 176.600 -0.208 0.000 1.070 186 E CA -0.593 55.865 56.400 0.096 0.000 0.931 186 E CB 0.536 30.256 29.700 0.033 0.000 0.954 186 E HN 0.355 nan 8.360 nan 0.000 0.439 187 L N 2.574 123.496 121.223 -0.501 0.000 2.319 187 L HA 0.081 4.417 4.340 -0.007 0.000 0.280 187 L C -0.214 176.424 176.870 -0.386 0.000 1.099 187 L CA 0.048 54.350 54.840 -0.898 0.000 0.828 187 L CB 0.902 42.292 42.059 -1.115 0.000 1.150 187 L HN 0.474 nan 8.230 nan 0.000 0.442 188 Q N 3.946 123.475 119.800 -0.452 0.000 2.249 188 Q HA 0.408 4.743 4.340 -0.007 0.000 0.226 188 Q C -0.744 175.144 176.000 -0.187 0.000 0.983 188 Q CA -0.247 55.363 55.803 -0.322 0.000 0.930 188 Q CB 1.342 29.638 28.738 -0.736 0.000 1.193 188 Q HN 0.696 nan 8.270 nan 0.000 0.508 189 E N -1.085 119.104 120.200 -0.017 0.000 2.347 189 E HA 0.589 4.935 4.350 -0.007 0.000 0.285 189 E C -1.242 175.429 176.600 0.118 0.000 0.925 189 E CA -0.345 56.082 56.400 0.045 0.000 0.779 189 E CB 1.334 31.121 29.700 0.145 0.000 1.233 189 E HN 0.734 nan 8.360 nan 0.000 0.414 190 G N 1.362 110.217 108.800 0.092 0.000 2.428 190 G HA2 0.286 4.241 3.960 -0.007 0.000 0.305 190 G HA3 0.286 4.241 3.960 -0.007 0.000 0.305 190 G C -1.228 173.707 174.900 0.059 0.000 1.260 190 G CA -0.554 44.618 45.100 0.120 0.000 0.853 190 G HN 0.333 nan 8.290 nan 0.000 0.480 191 T N 0.688 115.288 114.554 0.078 0.000 2.767 191 T HA 0.484 4.829 4.350 -0.007 0.000 0.284 191 T C -1.218 173.558 174.700 0.125 0.000 0.973 191 T CA 0.066 62.205 62.100 0.065 0.000 0.996 191 T CB 0.994 69.892 68.868 0.051 0.000 0.927 191 T HN 0.459 nan 8.240 nan 0.000 0.456 192 Y N 4.033 124.326 120.300 -0.010 0.000 2.326 192 Y HA 0.577 5.123 4.550 -0.008 0.000 0.337 192 Y C -0.365 175.559 175.900 0.040 0.000 1.023 192 Y CA -0.746 57.364 58.100 0.016 0.000 1.143 192 Y CB 0.852 39.303 38.460 -0.015 0.000 1.183 192 Y HN 0.420 nan 8.280 nan 0.000 0.485 193 V N 9.048 128.751 119.914 -0.352 0.000 2.398 193 V HA 0.396 4.511 4.120 -0.007 0.000 0.286 193 V C -0.619 175.150 176.094 -0.541 0.000 1.026 193 V CA -0.779 61.344 62.300 -0.295 0.000 0.868 193 V CB 1.207 32.935 31.823 -0.159 0.000 0.982 193 V HN 0.954 nan 8.190 nan 0.000 0.443 194 M N 7.758 127.181 119.600 -0.295 0.000 2.238 194 M HA 0.598 5.074 4.480 -0.007 0.000 0.350 194 M C -1.541 174.703 176.300 -0.094 0.000 1.138 194 M CA -0.576 54.617 55.300 -0.178 0.000 1.040 194 M CB 1.288 33.889 32.600 0.001 0.000 1.639 194 M HN 0.709 nan 8.290 nan 0.000 0.451 195 L N 3.155 124.356 121.223 -0.036 0.000 2.283 195 L HA 0.802 5.138 4.340 -0.007 0.000 0.259 195 L C 0.711 177.635 176.870 0.089 0.000 1.027 195 L CA -0.595 54.256 54.840 0.019 0.000 0.828 195 L CB 0.030 42.088 42.059 -0.001 0.000 1.380 195 L HN 0.690 nan 8.230 nan 0.000 0.425 196 G N -0.933 107.924 108.800 0.095 0.000 2.408 196 G HA2 0.370 4.326 3.960 -0.007 0.000 0.217 196 G HA3 0.370 4.326 3.960 -0.007 0.000 0.217 196 G C 0.778 175.763 174.900 0.143 0.000 1.150 196 G CA 0.737 45.916 45.100 0.131 0.000 0.776 196 G HN 1.413 nan 8.290 nan 0.000 0.542 197 G N 0.218 109.051 108.800 0.054 0.000 2.697 197 G HA2 -0.140 3.815 3.960 -0.007 0.000 0.240 197 G HA3 -0.140 3.815 3.960 -0.007 0.000 0.240 197 G C -0.946 173.928 174.900 -0.043 0.000 1.346 197 G CA 0.209 45.284 45.100 -0.042 0.000 0.887 197 G HN 0.421 nan 8.290 nan 0.000 0.569 198 P HA 0.110 nan 4.420 nan 0.000 0.261 198 P C 0.526 177.534 177.300 -0.487 0.000 1.268 198 P CA 0.336 63.170 63.100 -0.443 0.000 0.833 198 P CB -0.172 31.214 31.700 -0.524 0.000 1.231 199 N N 0.806 119.323 118.700 -0.305 0.000 2.482 199 N HA -0.009 4.727 4.740 -0.007 0.000 0.260 199 N C -0.389 174.960 175.510 -0.268 0.000 1.236 199 N CA -0.109 52.765 53.050 -0.293 0.000 0.938 199 N CB 0.481 38.896 38.487 -0.121 0.000 1.128 199 N HN -0.189 nan 8.380 nan 0.000 0.448 200 F N 0.265 120.176 119.950 -0.064 0.000 2.403 200 F HA 0.195 4.718 4.527 -0.007 0.000 0.320 200 F C 1.092 176.873 175.800 -0.032 0.000 1.176 200 F CA -0.465 57.506 58.000 -0.047 0.000 1.206 200 F CB 0.174 39.152 39.000 -0.037 0.000 1.235 200 F HN 0.405 nan 8.300 nan 0.000 0.565 201 E N -0.202 120.114 120.200 0.192 0.000 2.373 201 E HA 0.237 4.583 4.350 -0.007 0.000 0.263 201 E C 0.116 176.755 176.600 0.064 0.000 1.073 201 E CA -0.330 56.122 56.400 0.087 0.000 0.894 201 E CB 0.323 30.053 29.700 0.050 0.000 1.008 201 E HN 0.598 nan 8.360 nan 0.000 0.420 202 T N -1.617 112.967 114.554 0.049 0.000 2.766 202 T HA 0.063 4.408 4.350 -0.007 0.000 0.295 202 T C 1.310 176.011 174.700 0.002 0.000 1.024 202 T CA -0.736 61.391 62.100 0.046 0.000 1.018 202 T CB 0.600 69.509 68.868 0.068 0.000 1.002 202 T HN 0.138 nan 8.240 nan 0.000 0.532 203 V N 1.661 121.553 119.914 -0.037 0.000 2.332 203 V HA -0.151 3.965 4.120 -0.007 0.000 0.248 203 V C 3.101 179.133 176.094 -0.104 0.000 1.055 203 V CA 2.373 64.567 62.300 -0.175 0.000 1.038 203 V CB -1.669 29.820 31.823 -0.557 0.000 0.651 203 V HN 1.083 nan 8.190 nan 0.000 0.450 204 A N -0.473 122.352 122.820 0.008 0.000 1.933 204 A HA -0.254 4.061 4.320 -0.007 0.000 0.218 204 A C 2.152 179.747 177.584 0.018 0.000 1.175 204 A CA 1.950 54.014 52.037 0.044 0.000 0.628 204 A CB -0.457 18.605 19.000 0.104 0.000 0.814 204 A HN 0.643 nan 8.150 nan 0.000 0.444 205 E N -0.919 119.292 120.200 0.018 0.000 2.072 205 E HA -0.167 4.178 4.350 -0.007 0.000 0.191 205 E C 2.042 178.638 176.600 -0.006 0.000 0.985 205 E CA 1.265 57.673 56.400 0.013 0.000 0.801 205 E CB -0.363 29.350 29.700 0.022 0.000 0.750 205 E HN 0.672 nan 8.360 nan 0.000 0.452 206 C N 0.579 119.865 119.300 -0.024 0.000 2.429 206 C HA -0.085 4.370 4.460 -0.007 0.000 0.277 206 C C 2.549 177.510 174.990 -0.047 0.000 1.262 206 C CA 0.586 59.579 59.018 -0.042 0.000 1.733 206 C CB -0.828 26.875 27.740 -0.063 0.000 2.010 206 C HN 0.381 nan 8.230 nan 0.000 0.483 207 R N 1.002 121.472 120.500 -0.050 0.000 2.081 207 R HA -0.126 4.210 4.340 -0.007 0.000 0.235 207 R C 2.099 178.385 176.300 -0.023 0.000 1.131 207 R CA 1.679 57.753 56.100 -0.043 0.000 0.960 207 R CB -0.532 29.743 30.300 -0.042 0.000 0.856 207 R HN 0.641 nan 8.270 nan 0.000 0.436 208 L N -0.593 120.625 121.223 -0.008 0.000 2.141 208 L HA -0.034 4.302 4.340 -0.007 0.000 0.209 208 L C 1.838 178.710 176.870 0.003 0.000 1.094 208 L CA 1.598 56.441 54.840 0.005 0.000 0.763 208 L CB -0.585 41.485 42.059 0.019 0.000 0.908 208 L HN 0.024 nan 8.230 nan 0.000 0.437 209 L N -0.480 120.739 121.223 -0.007 0.000 2.056 209 L HA -0.109 4.227 4.340 -0.007 0.000 0.207 209 L C 2.903 179.758 176.870 -0.024 0.000 1.078 209 L CA 1.221 56.053 54.840 -0.013 0.000 0.749 209 L CB -0.535 41.508 42.059 -0.027 0.000 0.901 209 L HN 0.320 nan 8.230 nan 0.000 0.433 210 R N 0.840 121.317 120.500 -0.038 0.000 2.081 210 R HA -0.131 4.205 4.340 -0.007 0.000 0.235 210 R C 1.886 178.165 176.300 -0.035 0.000 1.131 210 R CA 1.504 57.572 56.100 -0.052 0.000 0.960 210 R CB -0.530 29.729 30.300 -0.069 0.000 0.856 210 R HN 0.290 nan 8.270 nan 0.000 0.436 211 N N 0.282 118.969 118.700 -0.021 0.000 2.453 211 N HA -0.062 4.674 4.740 -0.007 0.000 0.183 211 N C 1.212 176.726 175.510 0.006 0.000 1.041 211 N CA 0.781 53.826 53.050 -0.009 0.000 0.900 211 N CB -0.032 38.453 38.487 -0.003 0.000 0.961 211 N HN 0.304 nan 8.380 nan 0.000 0.443 212 L N -0.731 120.500 121.223 0.014 0.000 2.551 212 L HA 0.079 4.415 4.340 -0.007 0.000 0.228 212 L C 1.262 178.150 176.870 0.031 0.000 1.153 212 L CA 0.506 55.367 54.840 0.036 0.000 0.851 212 L CB -0.358 41.734 42.059 0.055 0.000 0.959 212 L HN 0.229 nan 8.230 nan 0.000 0.451 213 G N -0.345 108.460 108.800 0.008 0.000 2.159 213 G HA2 -0.217 3.739 3.960 -0.007 0.000 0.227 213 G HA3 -0.217 3.739 3.960 -0.007 0.000 0.227 213 G C 0.308 175.206 174.900 -0.003 0.000 0.986 213 G CA -0.083 45.019 45.100 0.004 0.000 0.651 213 G HN 0.478 nan 8.290 nan 0.000 0.523 214 A N -0.069 122.744 122.820 -0.012 0.000 2.340 214 A HA 0.646 4.962 4.320 -0.007 0.000 0.268 214 A C 0.950 178.505 177.584 -0.050 0.000 1.100 214 A CA 0.513 52.539 52.037 -0.018 0.000 0.803 214 A CB 0.495 19.475 19.000 -0.033 0.000 1.043 214 A HN 0.167 nan 8.150 nan 0.000 0.488 215 D N 0.224 120.611 120.400 -0.022 0.000 2.380 215 D HA 0.327 4.962 4.640 -0.007 0.000 0.212 215 D C 0.453 176.763 176.300 0.016 0.000 1.021 215 D CA 1.312 55.264 54.000 -0.080 0.000 0.884 215 D CB 0.597 41.423 40.800 0.043 0.000 1.001 215 D HN 0.663 nan 8.370 nan 0.000 0.506 216 A N 0.679 123.554 122.820 0.091 0.000 2.549 216 A HA 0.550 4.866 4.320 -0.007 0.000 0.297 216 A C -1.425 176.122 177.584 -0.063 0.000 1.061 216 A CA -0.582 51.528 52.037 0.121 0.000 0.690 216 A CB 2.456 21.633 19.000 0.294 0.000 1.287 216 A HN -0.061 nan 8.150 nan 0.000 0.402 217 V N 1.333 121.195 119.914 -0.087 0.000 2.604 217 V HA 0.931 5.046 4.120 -0.007 0.000 0.305 217 V C 0.195 176.183 176.094 -0.176 0.000 1.043 217 V CA 0.770 62.934 62.300 -0.226 0.000 0.888 217 V CB 1.583 33.342 31.823 -0.106 0.000 0.995 217 V HN 1.871 nan 8.190 nan 0.000 0.429 218 G N 4.557 113.140 108.800 -0.362 0.000 2.782 218 G HA2 0.507 4.462 3.960 -0.007 0.000 0.304 218 G HA3 0.507 4.462 3.960 -0.007 0.000 0.304 218 G C -0.661 174.287 174.900 0.081 0.000 1.315 218 G CA -0.526 44.583 45.100 0.014 0.000 0.791 218 G HN 0.659 nan 8.290 nan 0.000 0.519 219 M N 0.917 120.686 119.600 0.281 0.000 2.504 219 M HA 0.310 4.786 4.480 -0.007 0.000 0.370 219 M C 0.436 176.977 176.300 0.401 0.000 1.110 219 M CA -0.215 55.272 55.300 0.312 0.000 0.938 219 M CB 0.998 33.805 32.600 0.344 0.000 1.460 219 M HN 0.585 nan 8.290 nan 0.000 0.535 220 S N -2.314 113.623 115.700 0.395 0.000 2.973 220 S HA 0.694 5.160 4.470 -0.007 0.000 0.317 220 S C 0.508 175.193 174.600 0.142 0.000 1.196 220 S CA 0.319 58.676 58.200 0.263 0.000 0.894 220 S CB 2.015 65.364 63.200 0.248 0.000 1.292 220 S HN 0.198 nan 8.310 nan 0.000 0.614 221 T N -0.101 114.442 114.554 -0.019 0.000 13.029 221 T HA -0.257 4.089 4.350 -0.007 0.000 0.417 221 T C 1.327 175.950 174.700 -0.130 0.000 1.457 221 T CA 1.525 63.553 62.100 -0.119 0.000 2.388 221 T CB -2.138 66.560 68.868 -0.283 0.000 2.799 221 T HN 0.945 nan 8.240 nan 0.000 0.661 222 V N 3.384 123.224 119.914 -0.123 0.000 2.282 222 V HA -0.181 3.935 4.120 -0.007 0.000 0.249 222 V C -0.260 175.626 176.094 -0.348 0.000 1.057 222 V CA 2.861 64.978 62.300 -0.304 0.000 1.032 222 V CB -1.540 30.030 31.823 -0.422 0.000 0.645 222 V HN 0.456 nan 8.190 nan 0.000 0.447 223 P HA -0.158 nan 4.420 nan 0.000 0.215 223 P C 1.528 178.668 177.300 -0.267 0.000 1.157 223 P CA 1.503 64.307 63.100 -0.494 0.000 0.868 223 P CB -0.017 31.249 31.700 -0.724 0.000 0.788 224 E N -0.596 119.484 120.200 -0.200 0.000 2.077 224 E HA -0.118 4.227 4.350 -0.007 0.000 0.193 224 E C 2.049 178.574 176.600 -0.125 0.000 0.989 224 E CA 0.990 57.302 56.400 -0.147 0.000 0.800 224 E CB -1.120 28.507 29.700 -0.122 0.000 0.746 224 E HN 0.007 nan 8.360 nan 0.000 0.452 225 V N 0.851 120.694 119.914 -0.117 0.000 2.343 225 V HA -0.243 3.872 4.120 -0.007 0.000 0.247 225 V C 2.138 178.184 176.094 -0.080 0.000 1.051 225 V CA 1.511 63.750 62.300 -0.101 0.000 1.036 225 V CB -0.408 31.378 31.823 -0.061 0.000 0.654 225 V HN 0.268 nan 8.190 nan 0.000 0.451 226 I N -0.333 120.192 120.570 -0.075 0.000 2.163 226 I HA -0.223 3.943 4.170 -0.007 0.000 0.243 226 I C 2.361 178.451 176.117 -0.046 0.000 1.085 226 I CA 1.377 62.651 61.300 -0.043 0.000 1.347 226 I CB -0.392 37.562 38.000 -0.078 0.000 1.044 226 I HN 0.142 nan 8.210 nan 0.000 0.408 227 V N 0.878 120.736 119.914 -0.093 0.000 2.427 227 V HA -0.262 3.853 4.120 -0.007 0.000 0.248 227 V C 2.669 178.720 176.094 -0.071 0.000 1.051 227 V CA 1.827 64.069 62.300 -0.096 0.000 1.048 227 V CB -0.958 30.771 31.823 -0.156 0.000 0.666 227 V HN 0.488 nan 8.190 nan 0.000 0.456 228 A N 0.035 122.805 122.820 -0.082 0.000 1.877 228 A HA -0.202 4.114 4.320 -0.007 0.000 0.216 228 A C 2.358 179.917 177.584 -0.042 0.000 1.186 228 A CA 1.546 53.544 52.037 -0.066 0.000 0.620 228 A CB -0.438 18.523 19.000 -0.065 0.000 0.822 228 A HN 0.389 nan 8.150 nan 0.000 0.443 229 R N -0.863 119.615 120.500 -0.038 0.000 2.092 229 R HA -0.108 4.228 4.340 -0.007 0.000 0.231 229 R C 2.136 178.450 176.300 0.023 0.000 1.119 229 R CA 1.456 57.543 56.100 -0.023 0.000 0.970 229 R CB -1.248 29.029 30.300 -0.039 0.000 0.864 229 R HN 0.862 nan 8.270 nan 0.000 0.440 230 H N 0.552 119.592 119.070 -0.050 0.000 2.387 230 H HA -0.135 4.417 4.556 -0.007 0.000 0.299 230 H C 1.370 176.690 175.328 -0.013 0.000 1.099 230 H CA 1.939 57.969 56.048 -0.030 0.000 1.315 230 H CB 0.221 29.955 29.762 -0.047 0.000 1.380 230 H HN 0.337 nan 8.280 nan 0.000 0.513 231 C N -0.691 118.571 119.300 -0.064 0.000 2.693 231 C HA 0.565 5.021 4.460 -0.007 0.000 0.286 231 C C 1.658 176.627 174.990 -0.035 0.000 1.277 231 C CA 0.296 59.273 59.018 -0.068 0.000 1.705 231 C CB -0.554 27.170 27.740 -0.027 0.000 1.879 231 C HN 0.756 nan 8.230 nan 0.000 0.607 232 G N 0.935 109.711 108.800 -0.041 0.000 2.141 232 G HA2 -0.185 3.770 3.960 -0.007 0.000 0.231 232 G HA3 -0.185 3.770 3.960 -0.007 0.000 0.231 232 G C -0.166 174.726 174.900 -0.014 0.000 0.984 232 G CA 0.158 45.243 45.100 -0.025 0.000 0.660 232 G HN 0.649 nan 8.290 nan 0.000 0.525 233 L N 0.449 121.663 121.223 -0.015 0.000 2.417 233 L HA 0.402 4.737 4.340 -0.007 0.000 0.268 233 L C 1.406 178.266 176.870 -0.017 0.000 1.158 233 L CA -0.737 54.097 54.840 -0.008 0.000 0.819 233 L CB 0.702 42.759 42.059 -0.004 0.000 1.112 233 L HN 0.270 nan 8.230 nan 0.000 0.458 234 R N 1.675 122.172 120.500 -0.006 0.000 2.543 234 R HA 0.435 4.771 4.340 -0.007 0.000 0.277 234 R C -1.272 175.032 176.300 0.006 0.000 1.074 234 R CA -0.338 55.762 56.100 0.001 0.000 1.076 234 R CB 0.861 31.168 30.300 0.012 0.000 0.993 234 R HN 0.428 nan 8.270 nan 0.000 0.459 235 V N 5.600 125.515 119.914 0.003 0.000 2.656 235 V HA 0.471 4.587 4.120 -0.007 0.000 0.307 235 V C -1.044 175.138 176.094 0.145 0.000 1.051 235 V CA -0.697 61.606 62.300 0.006 0.000 0.893 235 V CB 1.581 33.309 31.823 -0.159 0.000 0.999 235 V HN 0.695 nan 8.190 nan 0.000 0.426 236 F N 2.915 122.880 119.950 0.024 0.000 2.556 236 F HA 0.911 5.433 4.527 -0.007 0.000 0.314 236 F C 0.095 175.933 175.800 0.063 0.000 1.106 236 F CA -0.216 57.834 58.000 0.082 0.000 0.911 236 F CB 2.159 41.175 39.000 0.025 0.000 1.190 236 F HN 0.656 nan 8.300 nan 0.000 0.448 237 G N 4.072 112.415 108.800 -0.762 0.000 2.690 237 G HA2 0.684 4.640 3.960 -0.007 0.000 0.293 237 G HA3 0.684 4.640 3.960 -0.007 0.000 0.293 237 G C -2.188 172.291 174.900 -0.701 0.000 1.399 237 G CA -0.706 44.002 45.100 -0.652 0.000 0.890 237 G HN 0.894 nan 8.290 nan 0.000 0.485 238 F N -1.173 118.502 119.950 -0.458 0.000 2.686 238 F HA 0.857 5.380 4.527 -0.007 0.000 0.311 238 F C -0.560 175.116 175.800 -0.207 0.000 1.128 238 F CA -1.618 56.186 58.000 -0.326 0.000 0.946 238 F CB 1.390 40.259 39.000 -0.218 0.000 1.336 238 F HN 0.415 nan 8.300 nan 0.000 0.457 239 S N 1.807 117.618 115.700 0.186 0.000 2.472 239 S HA 0.635 5.100 4.470 -0.007 0.000 0.303 239 S C -1.188 173.537 174.600 0.208 0.000 1.099 239 S CA -0.575 57.715 58.200 0.149 0.000 1.077 239 S CB 1.612 64.896 63.200 0.140 0.000 1.031 239 S HN 0.794 nan 8.310 nan 0.000 0.487 240 L N 4.623 125.972 121.223 0.210 0.000 2.281 240 L HA 0.437 4.773 4.340 -0.007 0.000 0.285 240 L C -0.743 176.184 176.870 0.094 0.000 1.074 240 L CA -0.190 54.729 54.840 0.131 0.000 0.817 240 L CB 0.109 42.264 42.059 0.159 0.000 1.168 240 L HN 0.490 nan 8.230 nan 0.000 0.434 241 I N 5.607 126.198 120.570 0.035 0.000 2.406 241 I HA 0.086 4.251 4.170 -0.007 0.000 0.293 241 I C 1.329 177.478 176.117 0.053 0.000 1.101 241 I CA 0.225 61.560 61.300 0.058 0.000 1.334 241 I CB 0.233 38.253 38.000 0.033 0.000 1.421 241 I HN 0.803 nan 8.210 nan 0.000 0.513 242 T N 2.026 116.617 114.554 0.062 0.000 3.060 242 T HA 0.133 4.479 4.350 -0.007 0.000 0.249 242 T C 0.505 175.209 174.700 0.006 0.000 1.079 242 T CA -0.229 61.897 62.100 0.044 0.000 1.013 242 T CB -0.019 68.889 68.868 0.067 0.000 0.975 242 T HN 0.679 nan 8.240 nan 0.000 0.518 243 N N 0.039 118.736 118.700 -0.004 0.000 2.815 243 N HA 0.162 4.898 4.740 -0.007 0.000 0.253 243 N C -2.104 173.390 175.510 -0.026 0.000 1.202 243 N CA -0.790 52.233 53.050 -0.045 0.000 0.925 243 N CB 1.391 39.799 38.487 -0.131 0.000 1.622 243 N HN 0.051 nan 8.380 nan 0.000 0.497 244 K N 1.092 121.474 120.400 -0.030 0.000 2.262 244 K HA 0.307 4.623 4.320 -0.007 0.000 0.282 244 K C 0.570 177.132 176.600 -0.063 0.000 1.066 244 K CA -0.802 55.471 56.287 -0.023 0.000 0.901 244 K CB 1.404 33.896 32.500 -0.013 0.000 1.089 244 K HN 0.496 nan 8.250 nan 0.000 0.476 245 V N 1.514 121.388 119.914 -0.067 0.000 2.999 245 V HA 0.119 4.235 4.120 -0.007 0.000 0.307 245 V C 0.402 176.443 176.094 -0.088 0.000 1.084 245 V CA -0.609 61.638 62.300 -0.090 0.000 1.155 245 V CB 0.239 32.018 31.823 -0.073 0.000 0.975 245 V HN 0.476 nan 8.190 nan 0.000 0.490 246 I N 5.894 126.407 120.570 -0.095 0.000 2.436 246 I HA 0.178 4.344 4.170 -0.007 0.000 0.289 246 I C 0.790 176.830 176.117 -0.128 0.000 1.083 246 I CA 0.133 61.373 61.300 -0.099 0.000 1.372 246 I CB 0.873 38.821 38.000 -0.088 0.000 1.408 246 I HN 0.748 nan 8.210 nan 0.000 0.516 247 M N 4.309 123.827 119.600 -0.136 0.000 2.333 247 M HA 0.134 4.609 4.480 -0.007 0.000 0.257 247 M C -0.146 176.016 176.300 -0.231 0.000 1.078 247 M CA 0.176 55.378 55.300 -0.162 0.000 1.005 247 M CB -0.594 31.936 32.600 -0.116 0.000 1.444 247 M HN 0.642 nan 8.290 nan 0.000 0.496 248 D N -3.032 117.218 120.400 -0.249 0.000 2.583 248 D HA 0.243 4.879 4.640 -0.007 0.000 0.248 248 D C -0.110 176.015 176.300 -0.292 0.000 1.209 248 D CA -0.651 53.165 54.000 -0.306 0.000 0.848 248 D CB 0.525 41.250 40.800 -0.125 0.000 1.431 248 D HN -0.132 nan 8.370 nan 0.000 0.436 249 Y N -0.290 120.007 120.300 -0.004 0.000 2.519 249 Y HA 0.093 4.639 4.550 -0.008 0.000 0.287 249 Y C 1.735 177.634 175.900 -0.002 0.000 1.128 249 Y CA 0.368 58.467 58.100 -0.002 0.000 1.282 249 Y CB 0.063 38.522 38.460 -0.001 0.000 1.027 249 Y HN 0.409 nan 8.280 nan 0.000 0.551 250 E N -0.255 120.008 120.200 0.106 0.000 2.299 250 E HA -0.019 4.326 4.350 -0.007 0.000 0.193 250 E C 0.896 177.516 176.600 0.032 0.000 0.998 250 E CA 0.240 56.679 56.400 0.065 0.000 0.851 250 E CB -0.186 29.542 29.700 0.047 0.000 0.795 250 E HN 0.127 nan 8.360 nan 0.000 0.492 251 S N 0.813 116.519 115.700 0.010 0.000 2.549 251 S HA -0.018 4.447 4.470 -0.007 0.000 0.286 251 S C 0.847 175.451 174.600 0.006 0.000 1.314 251 S CA -0.033 58.165 58.200 -0.005 0.000 1.062 251 S CB 0.724 63.907 63.200 -0.030 0.000 0.865 251 S HN 0.053 nan 8.310 nan 0.000 0.498 252 Q N 2.850 122.652 119.800 0.003 0.000 2.360 252 Q HA 0.212 4.548 4.340 -0.007 0.000 0.202 252 Q C 1.140 177.139 176.000 -0.001 0.000 0.915 252 Q CA 0.105 55.912 55.803 0.006 0.000 0.943 252 Q CB 0.186 28.928 28.738 0.007 0.000 1.064 252 Q HN 0.832 nan 8.270 nan 0.000 0.511 253 G N 1.465 110.258 108.800 -0.012 0.000 2.554 253 G HA2 0.188 4.143 3.960 -0.007 0.000 0.238 253 G HA3 0.188 4.143 3.960 -0.007 0.000 0.238 253 G C -0.620 174.266 174.900 -0.024 0.000 1.259 253 G CA -0.172 44.914 45.100 -0.023 0.000 0.843 253 G HN 0.039 nan 8.290 nan 0.000 0.582 254 K N 0.328 120.708 120.400 -0.033 0.000 2.589 254 K HA 0.515 4.831 4.320 -0.007 0.000 0.253 254 K C -0.156 176.403 176.600 -0.069 0.000 0.974 254 K CA -0.720 55.549 56.287 -0.030 0.000 0.835 254 K CB 1.408 33.912 32.500 0.006 0.000 1.272 254 K HN 0.779 nan 8.250 nan 0.000 0.444 255 A N 3.324 126.058 122.820 -0.144 0.000 2.498 255 A HA 0.257 4.572 4.320 -0.007 0.000 0.239 255 A C -0.510 176.958 177.584 -0.194 0.000 1.068 255 A CA 0.337 52.155 52.037 -0.365 0.000 0.766 255 A CB -0.413 18.089 19.000 -0.830 0.000 1.003 255 A HN 0.906 nan 8.150 nan 0.000 0.497 256 N N -0.741 117.867 118.700 -0.154 0.000 2.446 256 N HA 0.205 4.941 4.740 -0.007 0.000 0.272 256 N C 0.111 175.758 175.510 0.228 0.000 1.127 256 N CA -0.616 52.525 53.050 0.152 0.000 0.896 256 N CB 0.794 39.336 38.487 0.091 0.000 1.658 256 N HN 0.617 nan 8.380 nan 0.000 0.483 257 H N 0.258 119.471 119.070 0.237 0.000 2.421 257 H HA -0.117 4.434 4.556 -0.007 0.000 0.298 257 H C 0.397 175.782 175.328 0.095 0.000 1.087 257 H CA 1.867 58.026 56.048 0.185 0.000 1.330 257 H CB 0.549 30.386 29.762 0.125 0.000 1.388 257 H HN 0.732 nan 8.280 nan 0.000 0.526 258 E N 0.553 120.776 120.200 0.038 0.000 2.058 258 E HA -0.235 4.110 4.350 -0.007 0.000 0.194 258 E C 2.222 178.801 176.600 -0.036 0.000 0.997 258 E CA 1.628 57.995 56.400 -0.054 0.000 0.801 258 E CB -0.177 29.516 29.700 -0.012 0.000 0.746 258 E HN 0.764 nan 8.360 nan 0.000 0.450 259 E N 0.853 121.052 120.200 -0.001 0.000 2.150 259 E HA -0.143 4.202 4.350 -0.007 0.000 0.193 259 E C 1.981 178.584 176.600 0.005 0.000 0.985 259 E CA 1.263 57.659 56.400 -0.007 0.000 0.814 259 E CB -0.184 29.504 29.700 -0.020 0.000 0.752 259 E HN 0.107 nan 8.360 nan 0.000 0.466 260 V N 1.722 121.659 119.914 0.038 0.000 2.295 260 V HA -0.253 3.862 4.120 -0.007 0.000 0.246 260 V C 2.552 178.681 176.094 0.058 0.000 1.049 260 V CA 1.636 63.987 62.300 0.084 0.000 1.024 260 V CB -0.520 31.435 31.823 0.219 0.000 0.648 260 V HN 0.298 nan 8.190 nan 0.000 0.447 261 L N -0.173 121.038 121.223 -0.020 0.000 2.046 261 L HA -0.200 4.136 4.340 -0.007 0.000 0.208 261 L C 2.673 179.532 176.870 -0.019 0.000 1.077 261 L CA 1.803 56.608 54.840 -0.058 0.000 0.747 261 L CB -0.544 41.396 42.059 -0.198 0.000 0.896 261 L HN 0.370 nan 8.230 nan 0.000 0.432 262 E N 0.539 120.727 120.200 -0.021 0.000 2.077 262 E HA -0.217 4.129 4.350 -0.007 0.000 0.193 262 E C 2.109 178.716 176.600 0.011 0.000 0.989 262 E CA 1.632 58.028 56.400 -0.006 0.000 0.800 262 E CB -0.153 29.542 29.700 -0.009 0.000 0.746 262 E HN 0.369 nan 8.360 nan 0.000 0.452 263 A N 0.132 122.964 122.820 0.020 0.000 1.902 263 A HA -0.048 4.267 4.320 -0.007 0.000 0.217 263 A C 2.474 180.086 177.584 0.046 0.000 1.181 263 A CA 1.840 53.896 52.037 0.031 0.000 0.623 263 A CB -1.324 17.697 19.000 0.034 0.000 0.818 263 A HN 0.417 nan 8.150 nan 0.000 0.443 264 G N -0.396 108.437 108.800 0.056 0.000 2.418 264 G HA2 -0.233 3.723 3.960 -0.007 0.000 0.217 264 G HA3 -0.233 3.723 3.960 -0.007 0.000 0.217 264 G C 1.692 176.628 174.900 0.060 0.000 1.158 264 G CA 1.115 46.258 45.100 0.072 0.000 0.771 264 G HN 0.561 nan 8.290 nan 0.000 0.545 265 K N -0.238 120.187 120.400 0.040 0.000 2.032 265 K HA -0.097 4.218 4.320 -0.007 0.000 0.209 265 K C 2.750 179.370 176.600 0.032 0.000 1.048 265 K CA 1.286 57.593 56.287 0.032 0.000 0.927 265 K CB -0.113 32.398 32.500 0.018 0.000 0.712 265 K HN 0.150 nan 8.250 nan 0.000 0.441 266 Q N -0.322 119.495 119.800 0.029 0.000 2.170 266 Q HA -0.086 4.249 4.340 -0.007 0.000 0.203 266 Q C 1.845 177.866 176.000 0.034 0.000 0.976 266 Q CA 1.454 57.273 55.803 0.026 0.000 0.858 266 Q CB -0.079 28.671 28.738 0.020 0.000 0.907 266 Q HN 0.326 nan 8.270 nan 0.000 0.433 267 A N 0.106 122.956 122.820 0.049 0.000 2.195 267 A HA 0.315 4.630 4.320 -0.007 0.000 0.210 267 A C 2.204 179.837 177.584 0.081 0.000 1.165 267 A CA 0.875 52.950 52.037 0.065 0.000 0.806 267 A CB -0.201 18.846 19.000 0.078 0.000 0.847 267 A HN 0.270 nan 8.150 nan 0.000 0.482 268 A N -0.090 122.775 122.820 0.075 0.000 1.903 268 A HA -0.307 4.009 4.320 -0.007 0.000 0.219 268 A C 2.126 179.761 177.584 0.084 0.000 1.191 268 A CA 2.309 54.398 52.037 0.085 0.000 0.638 268 A CB -0.552 18.488 19.000 0.066 0.000 0.823 268 A HN 0.491 nan 8.150 nan 0.000 0.451 269 Q N -0.143 119.692 119.800 0.059 0.000 2.084 269 Q HA -0.167 4.169 4.340 -0.007 0.000 0.202 269 Q C 2.079 178.114 176.000 0.058 0.000 0.978 269 Q CA 2.340 58.172 55.803 0.049 0.000 0.844 269 Q CB -0.295 28.457 28.738 0.024 0.000 0.898 269 Q HN 0.738 nan 8.270 nan 0.000 0.426 270 K N -0.488 119.944 120.400 0.053 0.000 2.097 270 K HA -0.113 4.202 4.320 -0.007 0.000 0.205 270 K C 1.926 178.614 176.600 0.146 0.000 1.050 270 K CA 1.130 57.446 56.287 0.048 0.000 0.938 270 K CB -0.164 32.348 32.500 0.019 0.000 0.718 270 K HN 0.275 nan 8.250 nan 0.000 0.442 271 L N 0.886 122.217 121.223 0.180 0.000 2.017 271 L HA -0.163 4.173 4.340 -0.007 0.000 0.208 271 L C 2.373 179.424 176.870 0.302 0.000 1.073 271 L CA 1.532 56.542 54.840 0.284 0.000 0.745 271 L CB -0.461 41.782 42.059 0.306 0.000 0.894 271 L HN 0.279 nan 8.230 nan 0.000 0.432 272 E N -0.244 120.076 120.200 0.200 0.000 2.077 272 E HA -0.295 4.051 4.350 -0.007 0.000 0.193 272 E C 2.183 178.869 176.600 0.144 0.000 0.989 272 E CA 1.227 57.719 56.400 0.154 0.000 0.800 272 E CB -0.097 29.663 29.700 0.100 0.000 0.746 272 E HN 0.460 nan 8.360 nan 0.000 0.452 273 Q N 0.094 119.976 119.800 0.136 0.000 2.079 273 Q HA -0.202 4.134 4.340 -0.007 0.000 0.200 273 Q C 2.057 178.173 176.000 0.194 0.000 0.974 273 Q CA 1.126 56.997 55.803 0.113 0.000 0.840 273 Q CB -0.133 28.640 28.738 0.058 0.000 0.898 273 Q HN 0.221 nan 8.270 nan 0.000 0.430 274 F N 0.837 120.823 119.950 0.060 0.000 2.069 274 F HA -0.200 4.323 4.527 -0.007 0.000 0.298 274 F C 2.067 177.940 175.800 0.122 0.000 1.113 274 F CA 1.271 59.328 58.000 0.095 0.000 1.214 274 F CB -0.764 38.315 39.000 0.131 0.000 0.978 274 F HN -0.079 nan 8.300 nan 0.000 0.474 275 V N -0.701 119.291 119.914 0.130 0.000 2.343 275 V HA -0.296 3.819 4.120 -0.007 0.000 0.247 275 V C 2.719 178.808 176.094 -0.009 0.000 1.051 275 V CA 1.992 64.310 62.300 0.031 0.000 1.036 275 V CB -1.201 30.712 31.823 0.150 0.000 0.654 275 V HN 0.495 nan 8.190 nan 0.000 0.451 276 S N -0.386 115.337 115.700 0.039 0.000 2.359 276 S HA -0.162 4.304 4.470 -0.007 0.000 0.224 276 S C 1.954 176.554 174.600 -0.001 0.000 1.035 276 S CA 1.725 59.936 58.200 0.017 0.000 1.018 276 S CB -0.338 62.881 63.200 0.033 0.000 0.876 276 S HN 0.512 nan 8.310 nan 0.000 0.448 277 L N 0.865 122.101 121.223 0.021 0.000 2.083 277 L HA -0.047 4.288 4.340 -0.007 0.000 0.209 277 L C 2.378 179.225 176.870 -0.038 0.000 1.083 277 L CA 0.973 55.822 54.840 0.016 0.000 0.752 277 L CB -0.468 41.638 42.059 0.077 0.000 0.899 277 L HN 0.348 nan 8.230 nan 0.000 0.433 278 L N -1.063 120.090 121.223 -0.118 0.000 2.265 278 L HA -0.208 4.127 4.340 -0.007 0.000 0.215 278 L C 2.667 179.432 176.870 -0.175 0.000 1.117 278 L CA 0.503 55.208 54.840 -0.226 0.000 0.782 278 L CB -0.340 41.448 42.059 -0.452 0.000 0.914 278 L HN 0.336 nan 8.230 nan 0.000 0.441 279 M N -0.401 119.131 119.600 -0.113 0.000 2.144 279 M HA -0.234 4.242 4.480 -0.007 0.000 0.260 279 M C 2.505 178.763 176.300 -0.071 0.000 1.067 279 M CA 2.015 57.265 55.300 -0.084 0.000 1.095 279 M CB -1.270 31.299 32.600 -0.052 0.000 1.365 279 M HN 0.319 nan 8.290 nan 0.000 0.406 280 A N -1.073 121.712 122.820 -0.058 0.000 2.121 280 A HA -0.041 4.274 4.320 -0.007 0.000 0.218 280 A C 2.310 179.864 177.584 -0.050 0.000 1.154 280 A CA 1.650 53.661 52.037 -0.042 0.000 0.679 280 A CB -0.462 18.522 19.000 -0.027 0.000 0.795 280 A HN 0.491 nan 8.150 nan 0.000 0.458 281 S N -0.793 114.860 115.700 -0.078 0.000 2.524 281 S HA 0.309 4.774 4.470 -0.007 0.000 0.215 281 S C 0.472 175.015 174.600 -0.095 0.000 0.986 281 S CA -0.409 57.741 58.200 -0.083 0.000 0.911 281 S CB -0.114 63.024 63.200 -0.102 0.000 0.805 281 S HN 0.475 nan 8.310 nan 0.000 0.501 282 I N 3.564 124.073 120.570 -0.102 0.000 2.471 282 I HA 0.156 4.322 4.170 -0.007 0.000 0.286 282 I C -2.349 173.737 176.117 -0.052 0.000 1.079 282 I CA -2.198 59.050 61.300 -0.088 0.000 1.398 282 I CB 0.559 38.506 38.000 -0.089 0.000 1.403 282 I HN -0.065 nan 8.210 nan 0.000 0.530 283 P HA 0.012 nan 4.420 nan 0.000 0.267 283 P C -0.478 176.811 177.300 -0.019 0.000 1.200 283 P CA -0.116 62.971 63.100 -0.023 0.000 0.772 283 P CB 0.522 32.213 31.700 -0.014 0.000 0.855 284 V N 0.000 119.906 119.914 -0.013 0.000 2.409 284 V HA 0.000 4.116 4.120 -0.007 0.000 0.244 284 V CA 0.000 62.294 62.300 -0.009 0.000 1.235 284 V CB 0.000 31.818 31.823 -0.008 0.000 1.184 284 V HN 0.000 nan 8.190 nan 0.000 0.556