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 2wqt_1_E DATA FIRST_RESID 0 DATA SEQUENCE LMTKHTLEQL AADLRRAAEQ GEAIAPLRDL IGIDNAEAAY AIQHINVQHD DATA SEQUENCE VAQGRRVVGR KVGLTHPKVQ QQLGVDQPDF GTLFADMCYG DNEIIPFSRV DATA SEQUENCE LQPRIEAEIA LVLNRDLPAT DITFDELYNA IEWVLPALEV VGSRIRDWSI DATA SEQUENCE QFVDTVADNA SCGVYVIGGP AQRPAGLDLK NCAMKMTRNN EEVSSGRGSE DATA SEQUENCE CLGHPLNAAV WLARKMASLG EPLRTGDIIL TGALGPMVAV NAGDRFEAHI DATA SEQUENCE EGIGSVAATF SS 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 L HA 0.000 nan 4.340 nan 0.000 0.249 0 L C 0.000 176.895 176.870 0.042 0.000 1.165 0 L CA 0.000 54.862 54.840 0.037 0.000 0.813 0 L CB 0.000 42.077 42.059 0.030 0.000 0.961 1 M N 0.309 119.931 119.600 0.038 0.000 2.123 1 M HA 0.012 4.492 4.480 0.000 0.000 0.263 1 M C 2.237 178.569 176.300 0.054 0.000 1.069 1 M CA 2.524 57.847 55.300 0.039 0.000 1.133 1 M CB -0.952 31.666 32.600 0.030 0.000 1.356 1 M HN 0.308 nan 8.290 nan 0.000 0.415 2 T N -3.116 111.467 114.554 0.049 0.000 3.129 2 T HA 0.057 4.407 4.350 0.000 0.000 0.251 2 T C 1.649 176.381 174.700 0.053 0.000 1.117 2 T CA 0.379 62.508 62.100 0.048 0.000 1.034 2 T CB -0.054 68.835 68.868 0.034 0.000 0.968 2 T HN 0.318 nan 8.240 nan 0.000 0.526 3 K N 1.016 121.455 120.400 0.066 0.000 2.063 3 K HA -0.268 4.052 4.320 0.000 0.000 0.208 3 K C 2.267 178.916 176.600 0.081 0.000 1.048 3 K CA 1.653 57.980 56.287 0.068 0.000 0.928 3 K CB -0.330 32.212 32.500 0.071 0.000 0.713 3 K HN 0.500 nan 8.250 nan 0.000 0.442 4 H N 0.110 119.188 119.070 0.014 0.000 2.353 4 H HA -0.060 4.496 4.556 0.000 0.000 0.300 4 H C 1.518 176.849 175.328 0.005 0.000 1.090 4 H CA 2.500 58.554 56.048 0.010 0.000 1.327 4 H CB -0.351 29.416 29.762 0.008 0.000 1.383 4 H HN 0.245 nan 8.280 nan 0.000 0.508 5 T N 0.920 115.435 114.554 -0.066 0.000 2.746 5 T HA -0.125 4.225 4.350 0.000 0.000 0.267 5 T C 1.974 176.607 174.700 -0.112 0.000 1.039 5 T CA 1.213 63.245 62.100 -0.114 0.000 1.142 5 T CB -0.287 68.569 68.868 -0.021 0.000 0.866 5 T HN 0.102 nan 8.240 nan 0.000 0.444 6 L N 1.373 122.561 121.223 -0.059 0.000 2.017 6 L HA -0.036 4.304 4.340 0.000 0.000 0.208 6 L C 2.639 179.471 176.870 -0.064 0.000 1.073 6 L CA 1.555 56.370 54.840 -0.042 0.000 0.745 6 L CB -1.015 41.043 42.059 -0.000 0.000 0.894 6 L HN 0.210 nan 8.230 nan 0.000 0.432 7 E N -0.503 119.650 120.200 -0.077 0.000 2.085 7 E HA -0.252 4.098 4.350 0.000 0.000 0.194 7 E C 2.133 178.654 176.600 -0.133 0.000 0.994 7 E CA 1.146 57.495 56.400 -0.086 0.000 0.801 7 E CB -0.163 29.499 29.700 -0.064 0.000 0.743 7 E HN 0.629 nan 8.360 nan 0.000 0.453 8 Q N 0.231 119.907 119.800 -0.207 0.000 2.050 8 Q HA -0.099 4.241 4.340 0.000 0.000 0.202 8 Q C 2.536 178.460 176.000 -0.127 0.000 0.980 8 Q CA 1.021 56.710 55.803 -0.189 0.000 0.840 8 Q CB -0.134 28.459 28.738 -0.242 0.000 0.898 8 Q HN 0.273 nan 8.270 nan 0.000 0.424 9 L N 0.043 121.198 121.223 -0.112 0.000 2.056 9 L HA -0.165 4.175 4.340 0.000 0.000 0.207 9 L C 2.553 179.367 176.870 -0.094 0.000 1.078 9 L CA 0.854 55.639 54.840 -0.092 0.000 0.749 9 L CB -0.678 41.333 42.059 -0.080 0.000 0.901 9 L HN 0.214 nan 8.230 nan 0.000 0.433 10 A N 0.321 123.087 122.820 -0.091 0.000 1.883 10 A HA -0.236 4.084 4.320 0.000 0.000 0.217 10 A C 2.542 180.052 177.584 -0.122 0.000 1.186 10 A CA 2.005 53.985 52.037 -0.095 0.000 0.624 10 A CB -0.752 18.202 19.000 -0.077 0.000 0.822 10 A HN 0.416 nan 8.150 nan 0.000 0.444 11 A N -0.182 122.563 122.820 -0.125 0.000 1.902 11 A HA -0.172 4.148 4.320 0.000 0.000 0.217 11 A C 1.769 179.286 177.584 -0.113 0.000 1.181 11 A CA 1.845 53.801 52.037 -0.134 0.000 0.623 11 A CB -0.588 18.345 19.000 -0.112 0.000 0.818 11 A HN 0.475 nan 8.150 nan 0.000 0.443 12 D N -0.178 120.163 120.400 -0.098 0.000 2.123 12 D HA -0.132 4.508 4.640 0.000 0.000 0.196 12 D C 1.747 177.992 176.300 -0.092 0.000 0.992 12 D CA 0.943 54.892 54.000 -0.087 0.000 0.833 12 D CB -0.307 40.445 40.800 -0.081 0.000 0.954 12 D HN 0.247 nan 8.370 nan 0.000 0.455 13 L N 0.896 122.059 121.223 -0.101 0.000 2.083 13 L HA -0.070 4.270 4.340 0.000 0.000 0.209 13 L C 2.364 179.172 176.870 -0.103 0.000 1.083 13 L CA 1.331 56.109 54.840 -0.104 0.000 0.752 13 L CB -0.621 41.375 42.059 -0.105 0.000 0.899 13 L HN -0.019 nan 8.230 nan 0.000 0.433 14 R N -1.055 119.375 120.500 -0.117 0.000 2.075 14 R HA -0.142 4.198 4.340 0.000 0.000 0.232 14 R C 2.325 178.567 176.300 -0.097 0.000 1.126 14 R CA 1.273 57.298 56.100 -0.124 0.000 0.963 14 R CB -0.268 29.917 30.300 -0.192 0.000 0.858 14 R HN 0.268 nan 8.270 nan 0.000 0.435 15 R N 0.658 121.103 120.500 -0.091 0.000 2.092 15 R HA -0.085 4.255 4.340 0.000 0.000 0.231 15 R C 2.171 178.433 176.300 -0.063 0.000 1.119 15 R CA 1.339 57.398 56.100 -0.069 0.000 0.970 15 R CB -0.199 30.064 30.300 -0.063 0.000 0.864 15 R HN 0.195 nan 8.270 nan 0.000 0.440 16 A N 0.817 123.594 122.820 -0.072 0.000 1.892 16 A HA -0.187 4.133 4.320 0.000 0.000 0.218 16 A C 2.357 179.900 177.584 -0.069 0.000 1.188 16 A CA 1.946 53.940 52.037 -0.073 0.000 0.631 16 A CB -0.903 18.044 19.000 -0.088 0.000 0.822 16 A HN 0.548 nan 8.150 nan 0.000 0.447 17 A N -0.472 122.306 122.820 -0.071 0.000 1.873 17 A HA -0.142 4.178 4.320 0.000 0.000 0.215 17 A C 1.902 179.458 177.584 -0.047 0.000 1.186 17 A CA 1.614 53.614 52.037 -0.061 0.000 0.616 17 A CB -0.584 18.381 19.000 -0.059 0.000 0.823 17 A HN 0.621 nan 8.150 nan 0.000 0.442 18 E N -0.508 119.664 120.200 -0.046 0.000 2.118 18 E HA -0.226 4.124 4.350 0.000 0.000 0.195 18 E C 2.059 178.642 176.600 -0.029 0.000 0.992 18 E CA 1.493 57.872 56.400 -0.035 0.000 0.804 18 E CB -0.116 29.562 29.700 -0.035 0.000 0.741 18 E HN 0.722 nan 8.360 nan 0.000 0.458 19 Q N -1.110 118.670 119.800 -0.033 0.000 2.384 19 Q HA 0.093 4.433 4.340 0.000 0.000 0.207 19 Q C 0.837 176.822 176.000 -0.026 0.000 0.904 19 Q CA 0.357 56.145 55.803 -0.027 0.000 0.933 19 Q CB 1.061 29.782 28.738 -0.029 0.000 1.077 19 Q HN 0.361 nan 8.270 nan 0.000 0.522 20 G N 2.110 110.889 108.800 -0.035 0.000 2.249 20 G HA2 -0.293 3.667 3.960 0.000 0.000 0.273 20 G HA3 -0.293 3.667 3.960 0.000 0.000 0.273 20 G C -0.421 174.456 174.900 -0.037 0.000 1.036 20 G CA 0.475 45.552 45.100 -0.038 0.000 0.824 20 G HN 0.325 nan 8.290 nan 0.000 0.504 21 E N -0.093 120.082 120.200 -0.042 0.000 2.185 21 E HA 0.607 4.957 4.350 0.000 0.000 0.261 21 E C 0.467 177.034 176.600 -0.056 0.000 0.879 21 E CA -0.223 56.153 56.400 -0.040 0.000 0.756 21 E CB 1.484 31.166 29.700 -0.031 0.000 1.152 21 E HN 0.601 nan 8.360 nan 0.000 0.416 22 A N 3.797 126.580 122.820 -0.062 0.000 2.407 22 A HA 0.490 4.810 4.320 0.000 0.000 0.248 22 A C 0.225 177.765 177.584 -0.073 0.000 1.082 22 A CA -0.281 51.706 52.037 -0.084 0.000 0.785 22 A CB 0.012 18.954 19.000 -0.095 0.000 1.020 22 A HN 0.692 nan 8.150 nan 0.000 0.489 23 I N -1.059 119.460 120.570 -0.085 0.000 2.947 23 I HA 0.812 4.982 4.170 0.000 0.000 0.314 23 I C 0.449 176.524 176.117 -0.071 0.000 1.028 23 I CA -1.150 60.107 61.300 -0.071 0.000 1.077 23 I CB 1.731 39.687 38.000 -0.073 0.000 1.274 23 I HN 0.654 nan 8.210 nan 0.000 0.485 24 A N 2.545 125.331 122.820 -0.056 0.000 2.386 24 A HA 0.535 4.855 4.320 0.000 0.000 0.248 24 A C -2.318 175.231 177.584 -0.059 0.000 1.082 24 A CA -1.117 50.890 52.037 -0.050 0.000 0.789 24 A CB -0.960 18.018 19.000 -0.036 0.000 1.025 24 A HN 0.639 nan 8.150 nan 0.000 0.490 25 P HA 0.034 nan 4.420 nan 0.000 0.265 25 P C 0.308 177.576 177.300 -0.053 0.000 1.187 25 P CA -0.126 62.939 63.100 -0.058 0.000 0.766 25 P CB 0.276 31.951 31.700 -0.041 0.000 0.820 26 L N 2.818 124.003 121.223 -0.063 0.000 2.509 26 L HA 0.047 4.387 4.340 0.000 0.000 0.222 26 L C 2.390 179.236 176.870 -0.041 0.000 1.123 26 L CA 1.050 55.856 54.840 -0.058 0.000 0.856 26 L CB -1.236 40.778 42.059 -0.075 0.000 0.985 26 L HN 0.423 nan 8.230 nan 0.000 0.456 27 R N 0.176 120.656 120.500 -0.034 0.000 2.096 27 R HA -0.214 4.126 4.340 0.000 0.000 0.240 27 R C 1.268 177.564 176.300 -0.007 0.000 1.139 27 R CA 2.195 58.286 56.100 -0.016 0.000 0.952 27 R CB -1.028 29.269 30.300 -0.005 0.000 0.854 27 R HN 0.316 nan 8.270 nan 0.000 0.436 28 D N 0.973 121.368 120.400 -0.009 0.000 2.219 28 D HA -0.082 4.558 4.640 0.000 0.000 0.205 28 D C 1.789 178.086 176.300 -0.005 0.000 0.970 28 D CA 0.794 54.792 54.000 -0.004 0.000 0.851 28 D CB -0.060 40.738 40.800 -0.004 0.000 0.943 28 D HN 0.174 nan 8.370 nan 0.000 0.488 29 L N 0.325 121.541 121.223 -0.012 0.000 2.240 29 L HA 0.065 4.405 4.340 0.000 0.000 0.211 29 L C 2.083 178.948 176.870 -0.008 0.000 1.106 29 L CA 0.873 55.706 54.840 -0.012 0.000 0.793 29 L CB -0.283 41.763 42.059 -0.022 0.000 0.927 29 L HN 0.255 nan 8.230 nan 0.000 0.446 30 I N -4.575 115.991 120.570 -0.008 0.000 4.187 30 I HA 0.528 4.698 4.170 0.000 0.000 0.326 30 I C 0.643 176.768 176.117 0.012 0.000 1.302 30 I CA 0.190 61.490 61.300 -0.000 0.000 1.196 30 I CB 0.138 38.132 38.000 -0.009 0.000 1.095 30 I HN 0.101 nan 8.210 nan 0.000 0.411 31 G N 2.509 111.316 108.800 0.013 0.000 3.355 31 G HA2 -0.176 3.784 3.960 0.000 0.000 0.686 31 G HA3 -0.176 3.784 3.960 0.000 0.000 0.686 31 G C 0.015 174.934 174.900 0.031 0.000 1.097 31 G CA -0.110 45.002 45.100 0.021 0.000 0.881 31 G HN 0.342 nan 8.290 nan 0.000 0.550 32 I N 0.490 121.078 120.570 0.031 0.000 2.300 32 I HA -0.170 4.000 4.170 0.000 0.000 0.252 32 I C 1.494 177.651 176.117 0.067 0.000 1.119 32 I CA 2.328 63.654 61.300 0.043 0.000 1.384 32 I CB 0.166 38.186 38.000 0.033 0.000 1.062 32 I HN 0.617 nan 8.210 nan 0.000 0.426 33 D N -0.570 119.864 120.400 0.057 0.000 2.891 33 D HA 0.066 4.706 4.640 0.000 0.000 0.312 33 D C -0.175 176.173 176.300 0.081 0.000 1.354 33 D CA -0.288 53.752 54.000 0.068 0.000 0.838 33 D CB -0.839 39.975 40.800 0.023 0.000 1.117 33 D HN 0.096 nan 8.370 nan 0.000 0.473 34 N N 1.011 119.764 118.700 0.088 0.000 3.034 34 N HA 0.272 5.012 4.740 0.000 0.000 0.265 34 N C 1.035 176.623 175.510 0.130 0.000 1.166 34 N CA -0.158 52.946 53.050 0.090 0.000 1.081 34 N CB 0.818 39.340 38.487 0.059 0.000 1.378 34 N HN 0.226 nan 8.380 nan 0.000 0.520 35 A N 1.944 124.885 122.820 0.202 0.000 1.902 35 A HA -0.176 4.144 4.320 0.000 0.000 0.217 35 A C 1.950 179.705 177.584 0.285 0.000 1.181 35 A CA 1.506 53.737 52.037 0.323 0.000 0.623 35 A CB -0.485 18.785 19.000 0.450 0.000 0.818 35 A HN 0.712 nan 8.150 nan 0.000 0.443 36 E N -0.121 120.211 120.200 0.220 0.000 2.097 36 E HA -0.189 4.161 4.350 0.000 0.000 0.196 36 E C 2.074 178.760 176.600 0.144 0.000 1.000 36 E CA 1.328 57.839 56.400 0.185 0.000 0.804 36 E CB -0.279 29.489 29.700 0.113 0.000 0.740 36 E HN 0.552 nan 8.360 nan 0.000 0.454 37 A N 1.032 123.909 122.820 0.094 0.000 1.898 37 A HA -0.027 4.293 4.320 0.000 0.000 0.216 37 A C 2.417 180.013 177.584 0.020 0.000 1.181 37 A CA 1.657 53.727 52.037 0.054 0.000 0.620 37 A CB -0.811 18.210 19.000 0.034 0.000 0.819 37 A HN 0.427 nan 8.150 nan 0.000 0.442 38 A N -1.194 121.610 122.820 -0.025 0.000 1.883 38 A HA -0.165 4.155 4.320 0.000 0.000 0.217 38 A C 2.108 179.569 177.584 -0.204 0.000 1.186 38 A CA 1.676 53.617 52.037 -0.161 0.000 0.624 38 A CB -0.944 17.887 19.000 -0.282 0.000 0.822 38 A HN 0.622 nan 8.150 nan 0.000 0.444 39 Y N -0.265 119.997 120.300 -0.064 0.000 2.224 39 Y HA -0.121 4.429 4.550 0.000 0.000 0.289 39 Y C 2.890 178.795 175.900 0.008 0.000 1.146 39 Y CA 0.907 58.964 58.100 -0.071 0.000 1.182 39 Y CB -0.218 38.217 38.460 -0.042 0.000 0.983 39 Y HN 0.367 nan 8.280 nan 0.000 0.524 40 A N 0.170 123.087 122.820 0.162 0.000 1.933 40 A HA -0.167 4.153 4.320 0.000 0.000 0.218 40 A C 2.151 179.812 177.584 0.128 0.000 1.175 40 A CA 1.634 53.757 52.037 0.143 0.000 0.628 40 A CB -0.942 18.115 19.000 0.095 0.000 0.814 40 A HN 0.498 nan 8.150 nan 0.000 0.444 41 I N -0.739 119.861 120.570 0.050 0.000 2.179 41 I HA -0.301 3.869 4.170 0.000 0.000 0.242 41 I C 2.804 178.932 176.117 0.018 0.000 1.088 41 I CA 1.755 63.060 61.300 0.009 0.000 1.357 41 I CB -0.385 37.587 38.000 -0.047 0.000 1.051 41 I HN 0.517 nan 8.210 nan 0.000 0.409 42 Q N 0.412 120.216 119.800 0.006 0.000 2.061 42 Q HA -0.326 4.014 4.340 0.000 0.000 0.204 42 Q C 2.262 178.335 176.000 0.122 0.000 0.984 42 Q CA 2.198 58.017 55.803 0.027 0.000 0.846 42 Q CB -0.177 28.545 28.738 -0.027 0.000 0.902 42 Q HN 0.552 nan 8.270 nan 0.000 0.421 43 H N 0.317 119.439 119.070 0.087 0.000 2.321 43 H HA -0.122 4.434 4.556 0.000 0.000 0.300 43 H C 1.939 177.327 175.328 0.100 0.000 1.087 43 H CA 2.118 58.235 56.048 0.115 0.000 1.319 43 H CB -0.139 29.696 29.762 0.121 0.000 1.379 43 H HN 0.261 nan 8.280 nan 0.000 0.501 44 I N 0.734 121.357 120.570 0.088 0.000 2.145 44 I HA -0.326 3.844 4.170 0.000 0.000 0.244 44 I C 1.803 177.927 176.117 0.010 0.000 1.075 44 I CA 1.479 62.797 61.300 0.030 0.000 1.332 44 I CB -1.035 36.989 38.000 0.039 0.000 1.033 44 I HN 0.412 nan 8.210 nan 0.000 0.410 45 N N 0.624 119.334 118.700 0.017 0.000 2.270 45 N HA -0.080 4.661 4.740 0.000 0.000 0.181 45 N C 2.001 177.571 175.510 0.099 0.000 1.016 45 N CA 0.780 53.846 53.050 0.027 0.000 0.870 45 N CB -0.350 38.134 38.487 -0.004 0.000 0.979 45 N HN 0.174 nan 8.380 nan 0.000 0.431 46 V N 0.975 120.959 119.914 0.117 0.000 2.358 46 V HA -0.190 3.930 4.120 0.000 0.000 0.246 46 V C 2.397 178.567 176.094 0.127 0.000 1.047 46 V CA 1.430 63.870 62.300 0.232 0.000 1.035 46 V CB -0.437 31.497 31.823 0.185 0.000 0.658 46 V HN 0.192 nan 8.190 nan 0.000 0.452 47 Q N -0.354 119.419 119.800 -0.046 0.000 2.084 47 Q HA -0.220 4.120 4.340 0.000 0.000 0.202 47 Q C 2.110 178.121 176.000 0.018 0.000 0.978 47 Q CA 2.236 57.995 55.803 -0.073 0.000 0.844 47 Q CB -0.563 28.056 28.738 -0.197 0.000 0.898 47 Q HN 0.858 nan 8.270 nan 0.000 0.426 48 H N -0.253 118.791 119.070 -0.044 0.000 2.321 48 H HA -0.118 4.438 4.556 0.000 0.000 0.300 48 H C 1.206 176.504 175.328 -0.051 0.000 1.087 48 H CA 2.094 58.118 56.048 -0.039 0.000 1.319 48 H CB 0.071 29.810 29.762 -0.040 0.000 1.379 48 H HN 0.250 nan 8.280 nan 0.000 0.501 49 D N -0.339 120.106 120.400 0.074 0.000 2.144 49 D HA -0.134 4.506 4.640 0.000 0.000 0.199 49 D C 2.417 178.662 176.300 -0.092 0.000 0.984 49 D CA 1.156 55.108 54.000 -0.080 0.000 0.834 49 D CB -0.366 40.270 40.800 -0.273 0.000 0.955 49 D HN 0.271 nan 8.370 nan 0.000 0.465 50 V N 1.207 121.131 119.914 0.016 0.000 2.407 50 V HA -0.225 3.895 4.120 0.000 0.000 0.248 50 V C 2.427 178.509 176.094 -0.020 0.000 1.055 50 V CA 1.702 64.031 62.300 0.048 0.000 1.049 50 V CB -0.732 31.148 31.823 0.096 0.000 0.662 50 V HN 0.203 nan 8.190 nan 0.000 0.455 51 A N -0.609 122.171 122.820 -0.066 0.000 2.070 51 A HA -0.224 4.097 4.320 0.000 0.000 0.220 51 A C 1.979 179.492 177.584 -0.119 0.000 1.159 51 A CA 1.390 53.368 52.037 -0.097 0.000 0.656 51 A CB -0.350 18.567 19.000 -0.139 0.000 0.800 51 A HN 0.697 nan 8.150 nan 0.000 0.453 52 Q N -1.432 118.283 119.800 -0.142 0.000 2.280 52 Q HA 0.328 4.669 4.340 0.000 0.000 0.202 52 Q C 0.950 176.902 176.000 -0.080 0.000 0.903 52 Q CA 0.268 55.999 55.803 -0.121 0.000 0.948 52 Q CB 0.231 28.884 28.738 -0.142 0.000 1.058 52 Q HN 0.803 nan 8.270 nan 0.000 0.493 53 G N 1.894 110.660 108.800 -0.056 0.000 2.157 53 G HA2 -0.304 3.656 3.960 0.000 0.000 0.248 53 G HA3 -0.304 3.656 3.960 0.000 0.000 0.248 53 G C 0.106 174.998 174.900 -0.014 0.000 0.979 53 G CA -0.220 44.864 45.100 -0.027 0.000 0.650 53 G HN 0.291 nan 8.290 nan 0.000 0.529 54 R N 0.469 120.945 120.500 -0.040 0.000 2.537 54 R HA 0.409 4.749 4.340 0.000 0.000 0.280 54 R C 0.661 177.059 176.300 0.164 0.000 1.058 54 R CA -0.313 55.765 56.100 -0.036 0.000 1.057 54 R CB 0.296 30.402 30.300 -0.322 0.000 0.973 54 R HN 0.339 nan 8.270 nan 0.000 0.438 55 R N 3.683 124.324 120.500 0.236 0.000 2.255 55 R HA 0.203 4.543 4.340 0.000 0.000 0.326 55 R C -0.960 175.519 176.300 0.298 0.000 0.986 55 R CA -0.573 55.663 56.100 0.227 0.000 0.847 55 R CB 1.116 31.489 30.300 0.121 0.000 1.111 55 R HN 0.343 nan 8.270 nan 0.000 0.452 56 V N 6.265 126.278 119.914 0.165 0.000 2.521 56 V HA 0.001 4.121 4.120 0.000 0.000 0.286 56 V C 1.143 177.223 176.094 -0.023 0.000 1.034 56 V CA 0.147 62.406 62.300 -0.069 0.000 1.045 56 V CB 1.314 33.069 31.823 -0.113 0.000 0.974 56 V HN 0.815 nan 8.190 nan 0.000 0.480 57 V N 1.590 121.478 119.914 -0.043 0.000 3.604 57 V HA 0.818 4.938 4.120 0.000 0.000 0.277 57 V C 0.669 176.747 176.094 -0.027 0.000 1.399 57 V CA 0.816 63.120 62.300 0.007 0.000 1.034 57 V CB -0.052 31.819 31.823 0.080 0.000 0.824 57 V HN 1.126 nan 8.190 nan 0.000 0.439 58 G N 0.362 109.114 108.800 -0.080 0.000 2.344 58 G HA2 0.464 4.424 3.960 0.000 0.000 0.282 58 G HA3 0.464 4.424 3.960 0.000 0.000 0.282 58 G C -1.755 173.083 174.900 -0.103 0.000 1.281 58 G CA -0.842 44.205 45.100 -0.088 0.000 0.877 58 G HN 0.265 nan 8.290 nan 0.000 0.494 59 R N -0.149 120.304 120.500 -0.079 0.000 2.867 59 R HA 0.669 5.009 4.340 0.000 0.000 0.268 59 R C -0.890 175.409 176.300 -0.002 0.000 1.014 59 R CA -0.938 55.154 56.100 -0.014 0.000 0.946 59 R CB 2.125 32.423 30.300 -0.004 0.000 1.208 59 R HN 0.696 nan 8.270 nan 0.000 0.477 60 K N 1.443 121.890 120.400 0.078 0.000 2.270 60 K HA 0.372 4.692 4.320 0.000 0.000 0.255 60 K C -1.117 175.592 176.600 0.181 0.000 0.936 60 K CA -0.510 55.821 56.287 0.073 0.000 0.809 60 K CB 1.865 34.390 32.500 0.041 0.000 1.131 60 K HN 0.333 nan 8.250 nan 0.000 0.427 61 V N 2.822 122.829 119.914 0.155 0.000 2.439 61 V HA 0.544 4.664 4.120 0.000 0.000 0.282 61 V C 0.701 176.859 176.094 0.107 0.000 1.039 61 V CA -0.524 61.889 62.300 0.189 0.000 0.913 61 V CB 1.216 33.145 31.823 0.178 0.000 0.983 61 V HN 0.917 nan 8.190 nan 0.000 0.460 62 G N 2.734 111.589 108.800 0.092 0.000 2.685 62 G HA2 0.629 4.589 3.960 0.000 0.000 0.298 62 G HA3 0.629 4.589 3.960 0.000 0.000 0.298 62 G C -0.371 174.545 174.900 0.027 0.000 1.277 62 G CA -1.182 43.952 45.100 0.056 0.000 0.986 62 G HN 0.894 nan 8.290 nan 0.000 0.487 63 L N -0.499 120.749 121.223 0.042 0.000 3.713 63 L HA -0.239 4.101 4.340 0.000 0.000 0.499 63 L C 1.640 178.525 176.870 0.025 0.000 1.281 63 L CA 0.507 55.376 54.840 0.049 0.000 0.796 63 L CB -2.167 39.944 42.059 0.088 0.000 1.535 63 L HN 0.801 nan 8.230 nan 0.000 0.851 64 T N -5.585 109.019 114.554 0.083 0.000 3.060 64 T HA 0.068 4.418 4.350 0.000 0.000 0.249 64 T C 0.778 175.532 174.700 0.090 0.000 1.079 64 T CA 0.098 62.230 62.100 0.052 0.000 1.013 64 T CB -0.015 68.886 68.868 0.055 0.000 0.975 64 T HN 0.547 nan 8.240 nan 0.000 0.518 65 H N 2.197 121.251 119.070 -0.027 0.000 2.668 65 H HA 0.190 4.746 4.556 0.000 0.000 0.303 65 H C -1.828 173.488 175.328 -0.021 0.000 1.074 65 H CA -2.140 53.897 56.048 -0.019 0.000 1.406 65 H CB 1.797 31.552 29.762 -0.012 0.000 1.442 65 H HN 0.106 nan 8.280 nan 0.000 0.482 66 P HA -0.127 nan 4.420 nan 0.000 0.222 66 P C 1.415 178.737 177.300 0.036 0.000 1.147 66 P CA 1.148 64.261 63.100 0.022 0.000 0.790 66 P CB 0.364 32.061 31.700 -0.005 0.000 0.780 67 K N -0.317 120.120 120.400 0.062 0.000 1.973 67 K HA -0.111 4.209 4.320 0.000 0.000 0.212 67 K C 1.856 178.483 176.600 0.045 0.000 1.047 67 K CA 1.546 57.865 56.287 0.052 0.000 0.937 67 K CB -0.847 31.692 32.500 0.064 0.000 0.721 67 K HN -0.090 nan 8.250 nan 0.000 0.440 68 V N 1.749 121.698 119.914 0.058 0.000 2.469 68 V HA -0.288 3.832 4.120 0.000 0.000 0.251 68 V C 2.260 178.381 176.094 0.046 0.000 1.064 68 V CA 1.703 64.026 62.300 0.038 0.000 1.066 68 V CB -0.575 31.258 31.823 0.016 0.000 0.667 68 V HN 0.393 nan 8.190 nan 0.000 0.461 69 Q N -0.784 119.042 119.800 0.043 0.000 2.050 69 Q HA -0.240 4.100 4.340 0.000 0.000 0.202 69 Q C 2.508 178.512 176.000 0.006 0.000 0.980 69 Q CA 1.499 57.315 55.803 0.022 0.000 0.840 69 Q CB -0.222 28.515 28.738 -0.003 0.000 0.898 69 Q HN 0.559 nan 8.270 nan 0.000 0.424 70 Q N 0.694 120.498 119.800 0.007 0.000 2.020 70 Q HA -0.188 4.152 4.340 0.000 0.000 0.202 70 Q C 1.819 177.825 176.000 0.009 0.000 0.982 70 Q CA 1.335 57.140 55.803 0.002 0.000 0.838 70 Q CB -0.484 28.256 28.738 0.004 0.000 0.899 70 Q HN 0.454 nan 8.270 nan 0.000 0.423 71 Q N -0.115 119.696 119.800 0.018 0.000 2.576 71 Q HA -0.145 4.196 4.340 0.000 0.000 0.218 71 Q C 0.248 176.268 176.000 0.033 0.000 0.983 71 Q CA 0.672 56.489 55.803 0.022 0.000 0.920 71 Q CB 0.219 28.970 28.738 0.022 0.000 0.973 71 Q HN 0.164 nan 8.270 nan 0.000 0.528 72 L N -1.615 119.630 121.223 0.037 0.000 3.217 72 L HA 0.339 4.679 4.340 0.000 0.000 0.288 72 L C 0.830 177.721 176.870 0.036 0.000 1.202 72 L CA 0.815 55.691 54.840 0.060 0.000 1.027 72 L CB 1.261 43.385 42.059 0.108 0.000 1.427 72 L HN 0.213 nan 8.230 nan 0.000 0.600 73 G N -0.059 108.741 108.800 -0.000 0.000 2.141 73 G HA2 -0.179 3.781 3.960 0.000 0.000 0.242 73 G HA3 -0.179 3.781 3.960 0.000 0.000 0.242 73 G C 0.113 174.962 174.900 -0.084 0.000 0.982 73 G CA 0.203 45.285 45.100 -0.029 0.000 0.662 73 G HN 0.337 nan 8.290 nan 0.000 0.527 74 V N -2.884 116.965 119.914 -0.108 0.000 3.141 74 V HA 0.882 5.002 4.120 0.000 0.000 0.312 74 V C 0.313 176.339 176.094 -0.113 0.000 1.157 74 V CA -0.135 62.056 62.300 -0.182 0.000 1.041 74 V CB 2.092 33.665 31.823 -0.417 0.000 1.071 74 V HN 0.235 nan 8.190 nan 0.000 0.441 75 D N -1.448 118.884 120.400 -0.112 0.000 2.503 75 D HA 0.182 4.822 4.640 0.000 0.000 0.218 75 D C 0.278 176.536 176.300 -0.070 0.000 1.183 75 D CA -0.071 53.888 54.000 -0.067 0.000 0.827 75 D CB 0.342 41.119 40.800 -0.038 0.000 1.034 75 D HN 0.470 nan 8.370 nan 0.000 0.510 76 Q N 0.987 120.726 119.800 -0.101 0.000 2.266 76 Q HA 0.403 4.743 4.340 0.000 0.000 0.261 76 Q C -2.361 173.548 176.000 -0.152 0.000 0.985 76 Q CA -1.703 54.054 55.803 -0.077 0.000 0.873 76 Q CB 2.599 31.372 28.738 0.057 0.000 1.306 76 Q HN 0.114 nan 8.270 nan 0.000 0.447 77 P HA 0.268 nan 4.420 nan 0.000 0.333 77 P C -0.811 176.392 177.300 -0.160 0.000 1.315 77 P CA -0.162 62.673 63.100 -0.442 0.000 0.746 77 P CB 0.785 31.977 31.700 -0.846 0.000 1.575 78 D N -2.271 118.075 120.400 -0.089 0.000 2.756 78 D HA 0.535 5.175 4.640 0.000 0.000 0.226 78 D C -1.546 175.037 176.300 0.472 0.000 1.186 78 D CA -0.425 53.738 54.000 0.272 0.000 0.845 78 D CB 1.276 42.139 40.800 0.105 0.000 1.610 78 D HN 0.262 nan 8.370 nan 0.000 0.465 79 F N 0.224 120.461 119.950 0.478 0.000 2.576 79 F HA 0.913 5.440 4.527 0.000 0.000 0.313 79 F C -0.337 175.607 175.800 0.239 0.000 1.078 79 F CA -0.677 57.536 58.000 0.355 0.000 0.921 79 F CB 1.853 41.078 39.000 0.375 0.000 1.232 79 F HN 0.312 nan 8.300 nan 0.000 0.459 80 G N 0.605 109.599 108.800 0.324 0.000 2.658 80 G HA2 0.583 4.543 3.960 0.000 0.000 0.292 80 G HA3 0.583 4.543 3.960 0.000 0.000 0.292 80 G C -1.772 173.275 174.900 0.245 0.000 1.320 80 G CA -1.103 44.102 45.100 0.177 0.000 0.933 80 G HN 0.744 nan 8.290 nan 0.000 0.476 81 T N 0.979 115.607 114.554 0.124 0.000 2.794 81 T HA 0.540 4.891 4.350 0.000 0.000 0.280 81 T C -0.035 174.554 174.700 -0.186 0.000 0.987 81 T CA -0.158 61.922 62.100 -0.034 0.000 0.993 81 T CB 1.061 69.867 68.868 -0.103 0.000 0.939 81 T HN 0.277 nan 8.240 nan 0.000 0.449 82 L N 3.335 124.411 121.223 -0.246 0.000 2.309 82 L HA 0.622 4.962 4.340 0.000 0.000 0.282 82 L C -0.846 175.848 176.870 -0.292 0.000 1.036 82 L CA -0.840 53.913 54.840 -0.144 0.000 0.806 82 L CB 0.885 42.888 42.059 -0.094 0.000 1.220 82 L HN 0.538 nan 8.230 nan 0.000 0.429 83 F N 0.118 120.167 119.950 0.164 0.000 2.492 83 F HA 0.474 5.001 4.527 0.000 0.000 0.327 83 F C 1.158 177.028 175.800 0.116 0.000 1.079 83 F CA -0.494 57.574 58.000 0.113 0.000 0.967 83 F CB 1.790 40.834 39.000 0.073 0.000 1.169 83 F HN 0.548 nan 8.300 nan 0.000 0.472 84 A N 1.134 124.108 122.820 0.256 0.000 1.927 84 A HA -0.292 4.028 4.320 0.000 0.000 0.220 84 A C 1.696 179.298 177.584 0.029 0.000 1.185 84 A CA 2.443 54.555 52.037 0.125 0.000 0.639 84 A CB -1.268 17.781 19.000 0.082 0.000 0.820 84 A HN 0.916 nan 8.150 nan 0.000 0.451 85 D N -1.332 119.092 120.400 0.039 0.000 2.378 85 D HA -0.073 4.567 4.640 0.000 0.000 0.222 85 D C 1.492 177.716 176.300 -0.127 0.000 0.980 85 D CA 0.933 54.891 54.000 -0.071 0.000 0.907 85 D CB -0.397 40.371 40.800 -0.052 0.000 0.899 85 D HN 0.496 nan 8.370 nan 0.000 0.527 86 M N -0.156 119.432 119.600 -0.021 0.000 2.595 86 M HA 0.082 4.563 4.480 0.000 0.000 0.248 86 M C 0.302 176.354 176.300 -0.413 0.000 1.119 86 M CA -0.065 55.220 55.300 -0.026 0.000 1.079 86 M CB 0.458 33.213 32.600 0.258 0.000 1.472 86 M HN 0.187 nan 8.290 nan 0.000 0.501 87 C N 1.524 120.461 119.300 -0.604 0.000 2.303 87 C HA 0.340 4.800 4.460 0.000 0.000 0.341 87 C C -0.506 174.122 174.990 -0.603 0.000 1.244 87 C CA -0.780 57.703 59.018 -0.890 0.000 1.765 87 C CB -0.962 26.439 27.740 -0.565 0.000 2.379 87 C HN 0.304 nan 8.230 nan 0.000 0.530 88 Y N 3.614 123.688 120.300 -0.375 0.000 2.361 88 Y HA 0.534 5.084 4.550 0.000 0.000 0.332 88 Y C 1.103 176.910 175.900 -0.155 0.000 1.101 88 Y CA 0.328 58.303 58.100 -0.208 0.000 1.137 88 Y CB 1.384 39.737 38.460 -0.179 0.000 1.207 88 Y HN 0.860 nan 8.280 nan 0.000 0.463 89 G N 0.840 109.656 108.800 0.026 0.000 2.572 89 G HA2 0.098 4.058 3.960 0.000 0.000 0.261 89 G HA3 0.098 4.058 3.960 0.000 0.000 0.261 89 G C -0.842 174.069 174.900 0.018 0.000 1.197 89 G CA -0.549 44.552 45.100 0.002 0.000 0.870 89 G HN 0.611 nan 8.290 nan 0.000 0.548 90 D N -0.770 119.630 120.400 -0.001 0.000 2.525 90 D HA -0.095 4.546 4.640 0.000 0.000 0.235 90 D C 1.100 177.394 176.300 -0.010 0.000 1.137 90 D CA 0.904 54.901 54.000 -0.006 0.000 0.868 90 D CB -0.035 40.755 40.800 -0.017 0.000 1.180 90 D HN 0.659 nan 8.370 nan 0.000 0.465 91 N N 1.171 119.861 118.700 -0.017 0.000 2.747 91 N HA -0.240 4.500 4.740 0.000 0.000 0.249 91 N C -0.565 174.930 175.510 -0.026 0.000 1.107 91 N CA 0.388 53.425 53.050 -0.021 0.000 0.707 91 N CB -0.420 38.059 38.487 -0.015 0.000 1.054 91 N HN 0.590 nan 8.380 nan 0.000 0.555 92 E N -0.075 120.106 120.200 -0.032 0.000 2.330 92 E HA 0.512 4.862 4.350 0.000 0.000 0.256 92 E C -0.059 176.484 176.600 -0.096 0.000 1.146 92 E CA -0.627 55.761 56.400 -0.021 0.000 0.945 92 E CB 0.921 30.659 29.700 0.064 0.000 1.182 92 E HN 0.222 nan 8.360 nan 0.000 0.480 93 I N 2.274 122.795 120.570 -0.082 0.000 2.321 93 I HA 0.259 4.429 4.170 0.000 0.000 0.291 93 I C -0.505 175.466 176.117 -0.243 0.000 0.998 93 I CA -0.309 60.904 61.300 -0.144 0.000 1.227 93 I CB 0.973 38.940 38.000 -0.056 0.000 1.368 93 I HN 0.294 nan 8.210 nan 0.000 0.466 94 I N 8.414 128.697 120.570 -0.477 0.000 2.336 94 I HA 0.309 4.479 4.170 0.000 0.000 0.292 94 I C -2.235 173.765 176.117 -0.194 0.000 0.991 94 I CA -2.082 58.846 61.300 -0.621 0.000 1.227 94 I CB 1.136 38.495 38.000 -1.068 0.000 1.366 94 I HN 0.232 nan 8.210 nan 0.000 0.466 95 P HA -0.041 nan 4.420 nan 0.000 0.267 95 P C 0.386 177.813 177.300 0.213 0.000 1.209 95 P CA 0.023 63.186 63.100 0.106 0.000 0.763 95 P CB 0.316 32.074 31.700 0.096 0.000 0.816 96 F N 3.825 123.871 119.950 0.161 0.000 2.202 96 F HA -0.221 4.306 4.527 0.000 0.000 0.301 96 F C 1.922 177.796 175.800 0.123 0.000 1.082 96 F CA 2.194 60.316 58.000 0.203 0.000 1.313 96 F CB -0.385 38.699 39.000 0.140 0.000 1.024 96 F HN 0.263 nan 8.300 nan 0.000 0.495 97 S N -0.424 115.317 115.700 0.069 0.000 2.522 97 S HA -0.109 4.361 4.470 0.000 0.000 0.227 97 S C 1.948 176.519 174.600 -0.049 0.000 0.986 97 S CA 0.547 58.728 58.200 -0.032 0.000 0.929 97 S CB -0.487 62.750 63.200 0.062 0.000 0.769 97 S HN 0.438 nan 8.310 nan 0.000 0.529 98 R N 1.880 122.378 120.500 -0.003 0.000 2.083 98 R HA 0.024 4.364 4.340 0.000 0.000 0.237 98 R C 0.025 176.320 176.300 -0.008 0.000 1.137 98 R CA 1.319 57.434 56.100 0.024 0.000 0.951 98 R CB -0.597 29.751 30.300 0.081 0.000 0.851 98 R HN 0.346 nan 8.270 nan 0.000 0.434 99 V N 1.892 121.776 119.914 -0.050 0.000 2.384 99 V HA 0.273 4.394 4.120 0.000 0.000 0.287 99 V C -0.705 175.311 176.094 -0.130 0.000 1.020 99 V CA -1.069 61.202 62.300 -0.048 0.000 0.850 99 V CB 1.447 33.279 31.823 0.016 0.000 0.987 99 V HN 0.152 nan 8.190 nan 0.000 0.436 100 L N 5.682 126.850 121.223 -0.092 0.000 2.361 100 L HA 0.351 4.691 4.340 0.000 0.000 0.278 100 L C 0.638 177.474 176.870 -0.057 0.000 1.113 100 L CA 0.656 55.434 54.840 -0.104 0.000 0.849 100 L CB 0.025 42.025 42.059 -0.098 0.000 1.155 100 L HN 0.859 nan 8.230 nan 0.000 0.452 101 Q N 3.976 123.756 119.800 -0.033 0.000 2.457 101 Q HA -0.154 4.187 4.340 0.000 0.000 0.333 101 Q C -2.229 173.927 176.000 0.260 0.000 1.448 101 Q CA 0.122 56.009 55.803 0.140 0.000 0.891 101 Q CB -1.384 27.496 28.738 0.235 0.000 1.142 101 Q HN 0.517 nan 8.270 nan 0.000 0.375 102 P HA 0.353 nan 4.420 nan 0.000 0.278 102 P C -0.494 176.773 177.300 -0.056 0.000 1.238 102 P CA -0.125 62.975 63.100 -0.000 0.000 0.794 102 P CB 1.016 32.603 31.700 -0.188 0.000 0.955 103 R N 1.588 122.048 120.500 -0.067 0.000 2.725 103 R HA 0.595 4.935 4.340 0.000 0.000 0.277 103 R C -0.529 175.652 176.300 -0.197 0.000 0.987 103 R CA -0.702 55.267 56.100 -0.218 0.000 0.901 103 R CB 1.139 31.213 30.300 -0.377 0.000 1.207 103 R HN 0.396 nan 8.270 nan 0.000 0.463 104 I N -0.806 119.574 120.570 -0.315 0.000 2.648 104 I HA 0.574 4.744 4.170 0.000 0.000 0.304 104 I C -0.291 175.706 176.117 -0.200 0.000 1.009 104 I CA -0.752 60.386 61.300 -0.270 0.000 1.114 104 I CB 1.643 39.362 38.000 -0.469 0.000 1.293 104 I HN 0.600 nan 8.210 nan 0.000 0.449 105 E N 2.946 123.085 120.200 -0.101 0.000 2.383 105 E HA 0.848 5.198 4.350 0.000 0.000 0.275 105 E C -1.569 175.028 176.600 -0.005 0.000 0.918 105 E CA -1.423 54.944 56.400 -0.056 0.000 0.764 105 E CB 2.061 31.730 29.700 -0.051 0.000 1.252 105 E HN 0.794 nan 8.360 nan 0.000 0.449 106 A N 2.089 124.921 122.820 0.020 0.000 2.310 106 A HA 0.513 4.833 4.320 0.000 0.000 0.299 106 A C -0.407 177.206 177.584 0.049 0.000 1.147 106 A CA -0.386 51.677 52.037 0.043 0.000 0.818 106 A CB 0.616 19.650 19.000 0.057 0.000 1.096 106 A HN 0.655 nan 8.150 nan 0.000 0.495 107 E N 1.014 121.244 120.200 0.050 0.000 2.429 107 E HA 0.447 4.797 4.350 0.000 0.000 0.276 107 E C -1.453 175.172 176.600 0.043 0.000 0.953 107 E CA -0.676 55.752 56.400 0.047 0.000 0.787 107 E CB 2.112 31.838 29.700 0.043 0.000 1.307 107 E HN 0.581 nan 8.360 nan 0.000 0.458 108 I N 1.587 122.179 120.570 0.036 0.000 2.336 108 I HA 0.372 4.542 4.170 0.000 0.000 0.292 108 I C -0.245 175.890 176.117 0.030 0.000 0.991 108 I CA -0.329 60.992 61.300 0.034 0.000 1.227 108 I CB 1.322 39.337 38.000 0.025 0.000 1.366 108 I HN 0.461 nan 8.210 nan 0.000 0.466 109 A N 7.920 130.762 122.820 0.037 0.000 2.312 109 A HA 0.850 5.170 4.320 0.000 0.000 0.326 109 A C -0.730 176.883 177.584 0.047 0.000 1.172 109 A CA -0.498 51.556 52.037 0.027 0.000 0.821 109 A CB 0.757 19.775 19.000 0.030 0.000 1.166 109 A HN 0.680 nan 8.150 nan 0.000 0.493 110 L N 2.175 123.419 121.223 0.035 0.000 2.346 110 L HA 0.650 4.990 4.340 0.000 0.000 0.274 110 L C -0.799 176.109 176.870 0.063 0.000 1.007 110 L CA -1.003 53.868 54.840 0.051 0.000 0.818 110 L CB 1.967 44.033 42.059 0.013 0.000 1.284 110 L HN 0.411 nan 8.230 nan 0.000 0.424 111 V N 3.417 123.399 119.914 0.113 0.000 2.555 111 V HA 0.478 4.598 4.120 0.000 0.000 0.302 111 V C -0.041 176.095 176.094 0.069 0.000 1.038 111 V CA -0.571 61.801 62.300 0.121 0.000 0.887 111 V CB 2.111 34.081 31.823 0.245 0.000 0.991 111 V HN 0.496 nan 8.190 nan 0.000 0.434 112 L N 3.621 124.865 121.223 0.034 0.000 2.322 112 L HA 0.485 4.825 4.340 0.000 0.000 0.279 112 L C 0.890 177.754 176.870 -0.011 0.000 1.036 112 L CA -0.718 54.119 54.840 -0.004 0.000 0.807 112 L CB 1.369 43.417 42.059 -0.018 0.000 1.226 112 L HN 0.670 nan 8.230 nan 0.000 0.433 113 N N 1.438 120.116 118.700 -0.038 0.000 2.331 113 N HA -0.054 4.686 4.740 0.000 0.000 0.180 113 N C 0.234 175.727 175.510 -0.029 0.000 1.019 113 N CA 0.595 53.619 53.050 -0.043 0.000 0.881 113 N CB -0.095 38.355 38.487 -0.060 0.000 0.972 113 N HN 0.558 nan 8.380 nan 0.000 0.435 114 R N -0.596 119.886 120.500 -0.029 0.000 2.752 114 R HA 0.319 4.659 4.340 0.000 0.000 0.271 114 R C -1.808 174.473 176.300 -0.031 0.000 1.026 114 R CA -0.646 55.438 56.100 -0.028 0.000 0.901 114 R CB 0.655 30.937 30.300 -0.030 0.000 1.243 114 R HN -0.255 nan 8.270 nan 0.000 0.463 115 D N 1.221 121.603 120.400 -0.030 0.000 2.399 115 D HA 0.221 4.862 4.640 0.000 0.000 0.241 115 D C -0.106 176.168 176.300 -0.043 0.000 1.133 115 D CA 0.198 54.176 54.000 -0.037 0.000 0.890 115 D CB 0.785 41.566 40.800 -0.033 0.000 1.201 115 D HN 0.323 nan 8.370 nan 0.000 0.432 116 L N 3.437 124.628 121.223 -0.054 0.000 2.502 116 L HA 0.207 4.547 4.340 0.000 0.000 0.247 116 L C -1.513 175.316 176.870 -0.068 0.000 1.180 116 L CA -1.246 53.557 54.840 -0.061 0.000 0.956 116 L CB 1.701 43.717 42.059 -0.071 0.000 1.282 116 L HN 0.213 nan 8.230 nan 0.000 0.470 117 P HA -0.018 nan 4.420 nan 0.000 0.227 117 P C 0.634 177.897 177.300 -0.061 0.000 1.161 117 P CA 0.315 63.380 63.100 -0.058 0.000 0.788 117 P CB 0.461 32.134 31.700 -0.045 0.000 0.822 118 A N 0.983 123.769 122.820 -0.056 0.000 2.404 118 A HA 0.298 4.618 4.320 0.000 0.000 0.273 118 A C 1.446 178.991 177.584 -0.065 0.000 1.144 118 A CA 0.193 52.199 52.037 -0.052 0.000 0.806 118 A CB -0.272 18.704 19.000 -0.040 0.000 1.080 118 A HN 0.253 nan 8.150 nan 0.000 0.509 119 T N -0.814 113.700 114.554 -0.066 0.000 3.118 119 T HA -0.034 4.316 4.350 0.000 0.000 0.260 119 T C 0.357 175.016 174.700 -0.068 0.000 1.139 119 T CA 1.082 63.133 62.100 -0.082 0.000 1.085 119 T CB -0.227 68.594 68.868 -0.079 0.000 0.934 119 T HN 0.686 nan 8.240 nan 0.000 0.518 120 D N 0.301 120.673 120.400 -0.047 0.000 2.696 120 D HA 0.199 4.840 4.640 0.000 0.000 0.269 120 D C 0.290 176.580 176.300 -0.017 0.000 1.319 120 D CA -0.856 53.126 54.000 -0.029 0.000 0.826 120 D CB -0.910 39.879 40.800 -0.019 0.000 1.086 120 D HN 0.511 nan 8.370 nan 0.000 0.481 121 I N 2.147 122.700 120.570 -0.027 0.000 2.845 121 I HA -0.014 4.156 4.170 0.000 0.000 0.296 121 I C 0.369 176.493 176.117 0.010 0.000 1.216 121 I CA 0.497 61.787 61.300 -0.017 0.000 1.438 121 I CB 0.676 38.653 38.000 -0.038 0.000 1.342 121 I HN 0.148 nan 8.210 nan 0.000 0.577 122 T N 3.545 118.116 114.554 0.028 0.000 2.934 122 T HA 0.203 4.553 4.350 0.000 0.000 0.283 122 T C 0.797 175.558 174.700 0.102 0.000 1.005 122 T CA -0.519 61.626 62.100 0.075 0.000 1.041 122 T CB 1.200 70.116 68.868 0.080 0.000 1.042 122 T HN 0.602 nan 8.240 nan 0.000 0.505 123 F N 1.982 121.924 119.950 -0.013 0.000 2.087 123 F HA -0.231 4.296 4.527 0.000 0.000 0.299 123 F C 2.329 178.139 175.800 0.018 0.000 1.100 123 F CA 2.672 60.651 58.000 -0.035 0.000 1.226 123 F CB -0.219 38.754 39.000 -0.046 0.000 0.983 123 F HN 0.856 nan 8.300 nan 0.000 0.479 124 D N -0.618 119.942 120.400 0.266 0.000 2.178 124 D HA -0.202 4.438 4.640 0.000 0.000 0.202 124 D C 1.671 178.038 176.300 0.111 0.000 0.974 124 D CA 1.494 55.631 54.000 0.228 0.000 0.841 124 D CB -0.771 40.144 40.800 0.191 0.000 0.953 124 D HN 0.483 nan 8.370 nan 0.000 0.478 125 E N 0.250 120.483 120.200 0.054 0.000 2.150 125 E HA -0.074 4.276 4.350 0.000 0.000 0.193 125 E C 2.245 178.832 176.600 -0.021 0.000 0.985 125 E CA 0.235 56.645 56.400 0.016 0.000 0.814 125 E CB -0.057 29.647 29.700 0.006 0.000 0.752 125 E HN 0.180 nan 8.360 nan 0.000 0.466 126 L N -0.077 121.097 121.223 -0.081 0.000 2.093 126 L HA -0.184 4.156 4.340 0.000 0.000 0.208 126 L C 1.983 178.763 176.870 -0.149 0.000 1.085 126 L CA 1.346 56.096 54.840 -0.150 0.000 0.755 126 L CB -0.221 41.686 42.059 -0.253 0.000 0.904 126 L HN 0.090 nan 8.230 nan 0.000 0.435 127 Y N 0.236 120.413 120.300 -0.205 0.000 2.114 127 Y HA -0.327 4.223 4.550 0.000 0.000 0.282 127 Y C 2.635 178.471 175.900 -0.106 0.000 1.165 127 Y CA 2.064 60.064 58.100 -0.167 0.000 1.148 127 Y CB -0.657 37.716 38.460 -0.143 0.000 0.972 127 Y HN 0.388 nan 8.280 nan 0.000 0.504 128 N N -0.258 118.500 118.700 0.097 0.000 2.520 128 N HA -0.103 4.637 4.740 0.000 0.000 0.185 128 N C 1.321 176.825 175.510 -0.009 0.000 1.068 128 N CA 0.776 53.843 53.050 0.028 0.000 0.911 128 N CB -0.002 38.491 38.487 0.010 0.000 0.961 128 N HN 0.343 nan 8.380 nan 0.000 0.446 129 A N 0.119 122.926 122.820 -0.021 0.000 2.308 129 A HA 0.264 4.584 4.320 0.000 0.000 0.217 129 A C 0.757 178.312 177.584 -0.048 0.000 1.216 129 A CA -0.323 51.689 52.037 -0.042 0.000 0.864 129 A CB 0.196 19.166 19.000 -0.050 0.000 0.902 129 A HN 0.152 nan 8.150 nan 0.000 0.499 130 I N 0.448 120.994 120.570 -0.041 0.000 2.352 130 I HA 0.098 4.268 4.170 0.000 0.000 0.290 130 I C 1.294 177.363 176.117 -0.081 0.000 1.036 130 I CA -0.047 61.229 61.300 -0.041 0.000 1.336 130 I CB 1.422 39.410 38.000 -0.019 0.000 1.407 130 I HN 0.458 nan 8.210 nan 0.000 0.497 131 E N 5.825 125.961 120.200 -0.107 0.000 2.057 131 E HA 0.021 4.372 4.350 0.000 0.000 0.190 131 E C -0.478 175.838 176.600 -0.473 0.000 0.969 131 E CA 0.599 56.821 56.400 -0.296 0.000 0.812 131 E CB 0.415 29.973 29.700 -0.236 0.000 0.777 131 E HN 0.570 nan 8.360 nan 0.000 0.455 132 W N 0.042 121.351 121.300 0.015 0.000 3.032 132 W HA 0.459 5.120 4.660 0.000 0.000 0.335 132 W C -1.265 175.265 176.519 0.019 0.000 1.154 132 W CA -1.140 56.217 57.345 0.020 0.000 1.204 132 W CB 1.911 31.383 29.460 0.020 0.000 1.416 132 W HN -0.187 nan 8.180 nan 0.000 0.521 133 V N 5.692 125.797 119.914 0.318 0.000 2.487 133 V HA 0.821 4.941 4.120 0.000 0.000 0.298 133 V C -0.970 175.223 176.094 0.164 0.000 1.028 133 V CA -0.749 61.664 62.300 0.188 0.000 0.860 133 V CB 0.983 32.882 31.823 0.126 0.000 0.991 133 V HN 0.541 nan 8.190 nan 0.000 0.427 134 L N 3.933 125.222 121.223 0.109 0.000 2.393 134 L HA 0.835 5.175 4.340 0.000 0.000 0.260 134 L C -2.915 173.987 176.870 0.053 0.000 1.002 134 L CA -2.095 52.785 54.840 0.067 0.000 0.818 134 L CB 2.309 44.385 42.059 0.028 0.000 1.369 134 L HN 0.374 nan 8.230 nan 0.000 0.412 135 P HA 0.424 nan 4.420 nan 0.000 0.279 135 P C -1.080 176.248 177.300 0.047 0.000 1.239 135 P CA -0.012 63.111 63.100 0.037 0.000 0.789 135 P CB 1.858 33.570 31.700 0.019 0.000 0.933 136 A N 3.379 126.233 122.820 0.058 0.000 2.515 136 A HA 0.734 5.054 4.320 0.000 0.000 0.296 136 A C -1.188 176.444 177.584 0.081 0.000 1.094 136 A CA -0.824 51.265 52.037 0.086 0.000 0.718 136 A CB 1.180 20.242 19.000 0.103 0.000 1.307 136 A HN 0.460 nan 8.150 nan 0.000 0.408 137 L N 0.957 122.240 121.223 0.101 0.000 2.329 137 L HA 0.544 4.884 4.340 0.000 0.000 0.279 137 L C 0.103 177.048 176.870 0.125 0.000 1.014 137 L CA -0.330 54.561 54.840 0.084 0.000 0.814 137 L CB 1.883 43.981 42.059 0.066 0.000 1.257 137 L HN 0.823 nan 8.230 nan 0.000 0.424 138 E N 2.299 122.555 120.200 0.094 0.000 2.145 138 E HA 0.330 4.680 4.350 0.000 0.000 0.270 138 E C -1.327 175.327 176.600 0.090 0.000 0.906 138 E CA -0.673 55.803 56.400 0.126 0.000 0.761 138 E CB 1.955 31.716 29.700 0.102 0.000 1.116 138 E HN 0.298 nan 8.360 nan 0.000 0.408 139 V N 6.125 126.118 119.914 0.132 0.000 2.322 139 V HA 0.089 4.209 4.120 0.000 0.000 0.258 139 V C 0.474 176.649 176.094 0.135 0.000 1.074 139 V CA -0.551 61.821 62.300 0.119 0.000 0.909 139 V CB 0.238 32.175 31.823 0.190 0.000 1.090 139 V HN 0.459 nan 8.190 nan 0.000 0.486 140 V N 2.744 122.735 119.914 0.128 0.000 2.834 140 V HA 1.000 5.120 4.120 0.000 0.000 0.301 140 V C 0.611 176.881 176.094 0.293 0.000 1.066 140 V CA 0.032 62.460 62.300 0.213 0.000 1.052 140 V CB 1.222 33.218 31.823 0.288 0.000 1.021 140 V HN 0.789 nan 8.190 nan 0.000 0.480 141 G N 0.939 109.881 108.800 0.237 0.000 2.672 141 G HA2 0.592 4.552 3.960 0.000 0.000 0.292 141 G HA3 0.592 4.552 3.960 0.000 0.000 0.292 141 G C -1.285 173.468 174.900 -0.245 0.000 1.375 141 G CA -0.466 44.715 45.100 0.134 0.000 0.890 141 G HN 1.037 nan 8.290 nan 0.000 0.476 142 S N -1.028 114.360 115.700 -0.521 0.000 2.561 142 S HA 0.494 4.964 4.470 0.000 0.000 0.303 142 S C 0.610 174.944 174.600 -0.443 0.000 1.110 142 S CA -0.674 57.042 58.200 -0.806 0.000 1.034 142 S CB 1.468 63.668 63.200 -1.666 0.000 1.010 142 S HN 0.447 nan 8.310 nan 0.000 0.482 143 R N 2.772 123.074 120.500 -0.331 0.000 2.310 143 R HA 0.416 4.756 4.340 0.000 0.000 0.202 143 R C -0.298 175.873 176.300 -0.215 0.000 0.933 143 R CA 0.352 56.319 56.100 -0.221 0.000 1.054 143 R CB -0.259 29.941 30.300 -0.168 0.000 0.985 143 R HN 0.571 nan 8.270 nan 0.000 0.489 144 I N 0.604 121.003 120.570 -0.285 0.000 2.377 144 I HA 0.236 4.406 4.170 0.000 0.000 0.293 144 I C 0.340 176.331 176.117 -0.209 0.000 0.987 144 I CA -0.986 60.180 61.300 -0.224 0.000 1.185 144 I CB 1.407 39.278 38.000 -0.216 0.000 1.341 144 I HN -0.073 nan 8.210 nan 0.000 0.455 145 R N 5.628 126.054 120.500 -0.123 0.000 2.489 145 R HA -0.150 4.190 4.340 0.000 0.000 0.287 145 R C -0.128 176.150 176.300 -0.037 0.000 0.902 145 R CA 0.890 56.949 56.100 -0.069 0.000 1.136 145 R CB -0.127 30.147 30.300 -0.043 0.000 0.872 145 R HN 0.677 nan 8.270 nan 0.000 0.421 146 D N 3.460 123.868 120.400 0.012 0.000 2.792 146 D HA -0.243 4.397 4.640 0.000 0.000 0.231 146 D C -0.305 176.116 176.300 0.201 0.000 1.160 146 D CA 1.423 55.481 54.000 0.098 0.000 0.697 146 D CB -0.885 39.955 40.800 0.068 0.000 1.070 146 D HN 0.836 nan 8.370 nan 0.000 0.426 147 W N -0.355 120.927 121.300 -0.031 0.000 4.973 147 W HA -0.280 4.380 4.660 0.000 0.000 0.350 147 W C 0.896 177.397 176.519 -0.031 0.000 1.280 147 W CA 0.989 58.313 57.345 -0.035 0.000 0.854 147 W CB -2.158 27.280 29.460 -0.035 0.000 2.367 147 W HN 0.202 nan 8.180 nan 0.000 1.511 148 S N 1.101 116.854 115.700 0.088 0.000 3.517 148 S HA 0.422 4.892 4.470 0.000 0.000 0.284 148 S C -0.225 174.385 174.600 0.017 0.000 1.260 148 S CA -0.284 57.950 58.200 0.056 0.000 0.975 148 S CB -0.387 62.828 63.200 0.026 0.000 1.540 148 S HN 0.159 nan 8.310 nan 0.000 0.506 149 I N 4.280 124.880 120.570 0.050 0.000 2.465 149 I HA 0.464 4.634 4.170 0.000 0.000 0.291 149 I C -0.272 175.867 176.117 0.037 0.000 1.014 149 I CA -0.226 61.083 61.300 0.015 0.000 1.093 149 I CB 1.909 39.919 38.000 0.017 0.000 1.267 149 I HN 0.487 nan 8.210 nan 0.000 0.431 150 Q N 4.211 124.021 119.800 0.017 0.000 2.252 150 Q HA 0.298 4.638 4.340 0.000 0.000 0.256 150 Q C 0.686 176.723 176.000 0.062 0.000 1.020 150 Q CA -0.632 55.206 55.803 0.058 0.000 0.913 150 Q CB 1.019 29.793 28.738 0.060 0.000 1.286 150 Q HN 0.632 nan 8.270 nan 0.000 0.480 151 F N 1.139 121.071 119.950 -0.029 0.000 2.063 151 F HA -0.287 4.241 4.527 0.000 0.000 0.298 151 F C 1.922 177.668 175.800 -0.090 0.000 1.109 151 F CA 1.984 59.956 58.000 -0.046 0.000 1.212 151 F CB -0.325 38.660 39.000 -0.026 0.000 0.973 151 F HN 0.328 nan 8.300 nan 0.000 0.480 152 V N 0.685 120.603 119.914 0.005 0.000 2.469 152 V HA -0.301 3.819 4.120 0.000 0.000 0.251 152 V C 2.062 178.024 176.094 -0.219 0.000 1.064 152 V CA 2.368 64.592 62.300 -0.126 0.000 1.066 152 V CB -0.633 31.211 31.823 0.035 0.000 0.667 152 V HN 0.410 nan 8.190 nan 0.000 0.461 153 D N -0.422 119.881 120.400 -0.160 0.000 2.097 153 D HA -0.128 4.512 4.640 0.000 0.000 0.197 153 D C 2.199 178.357 176.300 -0.236 0.000 0.984 153 D CA 2.027 55.926 54.000 -0.170 0.000 0.826 153 D CB -0.387 40.341 40.800 -0.120 0.000 0.973 153 D HN 0.493 nan 8.370 nan 0.000 0.460 154 T N 1.125 115.522 114.554 -0.262 0.000 2.674 154 T HA -0.105 4.245 4.350 0.000 0.000 0.265 154 T C 2.394 176.876 174.700 -0.364 0.000 1.039 154 T CA 0.905 62.837 62.100 -0.280 0.000 1.150 154 T CB -0.690 68.036 68.868 -0.237 0.000 0.864 154 T HN -0.045 nan 8.240 nan 0.000 0.427 155 V N 2.198 121.777 119.914 -0.559 0.000 2.255 155 V HA -0.212 3.908 4.120 0.000 0.000 0.247 155 V C 3.066 178.857 176.094 -0.505 0.000 1.051 155 V CA 1.815 63.684 62.300 -0.720 0.000 1.018 155 V CB -1.433 29.681 31.823 -1.181 0.000 0.641 155 V HN 0.600 nan 8.190 nan 0.000 0.445 156 A N -0.242 122.344 122.820 -0.390 0.000 1.908 156 A HA -0.269 4.052 4.320 0.000 0.000 0.218 156 A C 1.828 179.297 177.584 -0.192 0.000 1.181 156 A CA 2.009 53.898 52.037 -0.247 0.000 0.627 156 A CB -0.608 18.276 19.000 -0.193 0.000 0.818 156 A HN 0.538 nan 8.150 nan 0.000 0.445 157 D N -0.436 119.839 120.400 -0.208 0.000 2.504 157 D HA 0.027 4.667 4.640 0.000 0.000 0.243 157 D C 0.337 176.553 176.300 -0.140 0.000 1.203 157 D CA 0.052 53.949 54.000 -0.172 0.000 0.847 157 D CB -1.128 39.547 40.800 -0.209 0.000 0.973 157 D HN 0.320 nan 8.370 nan 0.000 0.490 158 N N 0.828 119.450 118.700 -0.130 0.000 2.725 158 N HA -0.313 4.427 4.740 0.000 0.000 0.251 158 N C 0.114 175.574 175.510 -0.082 0.000 1.031 158 N CA 1.003 54.008 53.050 -0.075 0.000 0.720 158 N CB -1.485 37.015 38.487 0.022 0.000 0.930 158 N HN 0.312 nan 8.380 nan 0.000 0.543 159 A N -0.697 122.023 122.820 -0.167 0.000 2.783 159 A HA -0.176 4.144 4.320 0.000 0.000 0.292 159 A C 1.163 178.712 177.584 -0.058 0.000 1.495 159 A CA 1.783 53.740 52.037 -0.133 0.000 0.787 159 A CB -2.103 16.856 19.000 -0.068 0.000 1.017 159 A HN 1.759 nan 8.150 nan 0.000 0.516 160 S N -3.474 112.168 115.700 -0.097 0.000 3.614 160 S HA -0.251 4.219 4.470 0.000 0.000 0.360 160 S C 0.597 175.209 174.600 0.020 0.000 1.023 160 S CA 0.626 58.775 58.200 -0.086 0.000 1.114 160 S CB -2.656 60.494 63.200 -0.084 0.000 0.907 160 S HN 1.537 nan 8.310 nan 0.000 0.470 161 C N 0.658 119.977 119.300 0.033 0.000 2.652 161 C HA 0.578 5.039 4.460 0.000 0.000 0.412 161 C C 1.875 176.925 174.990 0.100 0.000 1.294 161 C CA 0.427 59.501 59.018 0.094 0.000 2.127 161 C CB 0.599 28.410 27.740 0.120 0.000 2.691 161 C HN 0.841 nan 8.230 nan 0.000 0.615 162 G N 1.283 110.168 108.800 0.142 0.000 2.477 162 G HA2 0.563 4.523 3.960 0.000 0.000 0.197 162 G HA3 0.563 4.523 3.960 0.000 0.000 0.197 162 G C -0.069 174.947 174.900 0.193 0.000 1.860 162 G CA 0.754 45.937 45.100 0.138 0.000 0.714 162 G HN 1.046 nan 8.290 nan 0.000 0.782 163 V N -2.038 118.007 119.914 0.219 0.000 3.167 163 V HA 0.900 5.020 4.120 0.000 0.000 0.310 163 V C -1.092 175.191 176.094 0.314 0.000 1.207 163 V CA -1.303 61.155 62.300 0.263 0.000 1.059 163 V CB 1.349 33.346 31.823 0.290 0.000 1.079 163 V HN 1.133 nan 8.190 nan 0.000 0.446 164 Y N 0.334 120.744 120.300 0.184 0.000 2.581 164 Y HA 0.910 5.461 4.550 0.000 0.000 0.345 164 Y C -0.897 175.095 175.900 0.153 0.000 1.036 164 Y CA -1.189 56.990 58.100 0.132 0.000 1.042 164 Y CB 1.723 40.241 38.460 0.095 0.000 1.289 164 Y HN 1.032 nan 8.280 nan 0.000 0.471 165 V N 3.131 123.165 119.914 0.199 0.000 2.656 165 V HA 0.725 4.845 4.120 0.000 0.000 0.307 165 V C -1.517 174.667 176.094 0.149 0.000 1.051 165 V CA -0.947 61.416 62.300 0.105 0.000 0.893 165 V CB 1.514 33.364 31.823 0.046 0.000 0.999 165 V HN 0.851 nan 8.190 nan 0.000 0.426 166 I N 5.887 126.520 120.570 0.106 0.000 2.441 166 I HA 0.788 4.958 4.170 0.000 0.000 0.295 166 I C 0.904 177.040 176.117 0.033 0.000 0.994 166 I CA 0.320 61.677 61.300 0.095 0.000 1.144 166 I CB 1.911 39.978 38.000 0.113 0.000 1.314 166 I HN 0.892 nan 8.210 nan 0.000 0.445 167 G N 3.122 111.933 108.800 0.019 0.000 3.099 167 G HA2 0.868 4.828 3.960 0.000 0.000 0.151 167 G HA3 0.868 4.828 3.960 0.000 0.000 0.151 167 G C -0.468 174.414 174.900 -0.029 0.000 1.265 167 G CA -0.367 44.727 45.100 -0.010 0.000 0.981 167 G HN 0.837 nan 8.290 nan 0.000 0.601 168 G N -1.566 107.215 108.800 -0.032 0.000 2.559 168 G HA2 0.594 4.554 3.960 0.000 0.000 0.291 168 G HA3 0.594 4.554 3.960 0.000 0.000 0.291 168 G C -3.377 171.510 174.900 -0.021 0.000 1.424 168 G CA -0.717 44.360 45.100 -0.039 0.000 0.786 168 G HN 0.503 nan 8.290 nan 0.000 0.485 169 P HA 0.482 nan 4.420 nan 0.000 0.274 169 P C -0.117 177.167 177.300 -0.028 0.000 1.237 169 P CA -0.152 62.934 63.100 -0.023 0.000 0.793 169 P CB 0.992 32.697 31.700 0.008 0.000 0.977 170 A N 2.265 125.021 122.820 -0.106 0.000 2.409 170 A HA 0.289 4.610 4.320 0.000 0.000 0.262 170 A C -0.043 177.622 177.584 0.135 0.000 1.113 170 A CA -0.040 51.916 52.037 -0.135 0.000 0.790 170 A CB -0.272 18.331 19.000 -0.662 0.000 1.046 170 A HN 0.427 nan 8.150 nan 0.000 0.496 171 Q N 1.722 121.713 119.800 0.317 0.000 2.377 171 Q HA 0.399 4.739 4.340 0.000 0.000 0.271 171 Q C -0.628 175.615 176.000 0.405 0.000 1.077 171 Q CA -0.927 55.074 55.803 0.329 0.000 0.820 171 Q CB 1.904 30.755 28.738 0.188 0.000 1.347 171 Q HN 0.709 nan 8.270 nan 0.000 0.444 172 R N 1.806 122.444 120.500 0.230 0.000 2.490 172 R HA 0.221 4.561 4.340 0.000 0.000 0.278 172 R C -1.506 174.832 176.300 0.063 0.000 1.069 172 R CA -1.711 54.408 56.100 0.032 0.000 1.080 172 R CB 0.089 30.353 30.300 -0.060 0.000 1.030 172 R HN 0.412 nan 8.270 nan 0.000 0.491 173 P HA -0.054 nan 4.420 nan 0.000 0.221 173 P C 0.070 177.425 177.300 0.091 0.000 1.150 173 P CA 0.708 63.873 63.100 0.109 0.000 0.800 173 P CB 0.155 31.942 31.700 0.145 0.000 0.787 174 A N 0.373 123.208 122.820 0.024 0.000 2.537 174 A HA 0.391 4.711 4.320 0.000 0.000 0.260 174 A C 1.576 179.167 177.584 0.012 0.000 1.082 174 A CA 0.740 52.770 52.037 -0.012 0.000 0.765 174 A CB -1.369 17.612 19.000 -0.032 0.000 1.019 174 A HN 0.400 nan 8.150 nan 0.000 0.507 175 G N 1.599 110.402 108.800 0.006 0.000 2.225 175 G HA2 -0.207 3.753 3.960 0.000 0.000 0.254 175 G HA3 -0.207 3.753 3.960 0.000 0.000 0.254 175 G C 0.277 175.212 174.900 0.058 0.000 0.988 175 G CA 0.211 45.326 45.100 0.025 0.000 0.625 175 G HN 0.779 nan 8.290 nan 0.000 0.527 176 L N 1.506 122.780 121.223 0.086 0.000 2.410 176 L HA 0.285 4.625 4.340 0.000 0.000 0.273 176 L C 0.118 177.064 176.870 0.128 0.000 1.152 176 L CA -0.229 54.674 54.840 0.106 0.000 0.855 176 L CB 0.790 42.923 42.059 0.124 0.000 1.129 176 L HN 0.180 nan 8.230 nan 0.000 0.463 177 D N 4.098 124.559 120.400 0.101 0.000 2.393 177 D HA 0.166 4.806 4.640 0.000 0.000 0.232 177 D C 0.637 176.984 176.300 0.079 0.000 1.192 177 D CA 0.036 54.097 54.000 0.102 0.000 0.882 177 D CB 0.892 41.736 40.800 0.073 0.000 1.038 177 D HN 0.358 nan 8.370 nan 0.000 0.499 178 L N 3.364 124.645 121.223 0.096 0.000 2.554 178 L HA 0.156 4.496 4.340 0.000 0.000 0.225 178 L C 2.241 178.954 176.870 -0.261 0.000 1.104 178 L CA 0.113 54.931 54.840 -0.038 0.000 0.866 178 L CB 0.125 42.200 42.059 0.027 0.000 1.047 178 L HN 0.331 nan 8.230 nan 0.000 0.468 179 K N 0.759 121.064 120.400 -0.158 0.000 2.099 179 K HA -0.002 4.318 4.320 0.000 0.000 0.203 179 K C 0.669 177.227 176.600 -0.069 0.000 1.047 179 K CA 0.960 57.142 56.287 -0.175 0.000 0.963 179 K CB 0.256 32.801 32.500 0.075 0.000 0.759 179 K HN 0.193 nan 8.250 nan 0.000 0.451 180 N N 0.644 119.336 118.700 -0.012 0.000 2.451 180 N HA 0.083 4.823 4.740 0.000 0.000 0.264 180 N C -1.081 174.432 175.510 0.006 0.000 1.167 180 N CA -0.417 52.635 53.050 0.002 0.000 0.898 180 N CB 0.414 38.914 38.487 0.021 0.000 1.176 180 N HN 0.253 nan 8.380 nan 0.000 0.507 181 C N 0.140 119.437 119.300 -0.006 0.000 2.289 181 C HA 0.760 5.220 4.460 0.000 0.000 0.340 181 C C 1.177 176.177 174.990 0.017 0.000 1.152 181 C CA -1.853 57.172 59.018 0.011 0.000 1.650 181 C CB -1.372 26.375 27.740 0.012 0.000 2.203 181 C HN 0.355 nan 8.230 nan 0.000 0.511 182 A N 6.480 129.316 122.820 0.026 0.000 2.462 182 A HA 0.543 4.863 4.320 0.000 0.000 0.243 182 A C 0.105 177.718 177.584 0.048 0.000 1.076 182 A CA 0.066 52.122 52.037 0.031 0.000 0.773 182 A CB 0.248 19.265 19.000 0.028 0.000 1.010 182 A HN 1.023 nan 8.150 nan 0.000 0.493 183 M N 2.686 122.317 119.600 0.052 0.000 2.321 183 M HA 0.407 4.887 4.480 0.000 0.000 0.315 183 M C -1.417 174.928 176.300 0.074 0.000 1.052 183 M CA -0.378 54.965 55.300 0.072 0.000 0.936 183 M CB 1.581 34.221 32.600 0.067 0.000 1.639 183 M HN 0.651 nan 8.290 nan 0.000 0.433 184 K N 5.656 126.116 120.400 0.099 0.000 2.324 184 K HA 0.562 4.882 4.320 0.000 0.000 0.253 184 K C -1.242 175.443 176.600 0.141 0.000 0.932 184 K CA -0.573 55.770 56.287 0.093 0.000 0.799 184 K CB 3.009 35.543 32.500 0.057 0.000 1.154 184 K HN 0.877 nan 8.250 nan 0.000 0.425 185 M N 1.902 121.579 119.600 0.128 0.000 2.321 185 M HA 0.247 4.727 4.480 0.000 0.000 0.315 185 M C -0.801 175.593 176.300 0.155 0.000 1.052 185 M CA -0.347 55.054 55.300 0.168 0.000 0.936 185 M CB 1.995 34.697 32.600 0.171 0.000 1.639 185 M HN 0.751 nan 8.290 nan 0.000 0.433 186 T N 1.582 116.230 114.554 0.158 0.000 2.888 186 T HA 0.598 4.948 4.350 0.000 0.000 0.284 186 T C -0.713 173.984 174.700 -0.006 0.000 1.017 186 T CA -0.943 61.202 62.100 0.075 0.000 1.022 186 T CB 1.746 70.643 68.868 0.048 0.000 1.013 186 T HN 0.850 nan 8.240 nan 0.000 0.465 187 R N 2.102 122.511 120.500 -0.153 0.000 2.437 187 R HA 0.320 4.660 4.340 0.000 0.000 0.310 187 R C -0.310 175.812 176.300 -0.297 0.000 0.955 187 R CA -0.474 55.325 56.100 -0.501 0.000 0.851 187 R CB 0.359 30.301 30.300 -0.597 0.000 1.161 187 R HN 0.818 nan 8.270 nan 0.000 0.446 188 N N 4.234 122.757 118.700 -0.295 0.000 2.707 188 N HA -0.290 4.450 4.740 0.000 0.000 0.253 188 N C -0.761 174.690 175.510 -0.097 0.000 0.998 188 N CA 1.412 54.366 53.050 -0.159 0.000 0.751 188 N CB -0.859 37.541 38.487 -0.144 0.000 0.920 188 N HN 0.956 nan 8.380 nan 0.000 0.539 189 N N -1.757 116.898 118.700 -0.075 0.000 2.925 189 N HA -0.185 4.555 4.740 0.000 0.000 0.244 189 N C -0.627 174.865 175.510 -0.030 0.000 1.000 189 N CA 1.622 54.651 53.050 -0.035 0.000 0.895 189 N CB -0.585 37.886 38.487 -0.027 0.000 1.119 189 N HN 0.864 nan 8.380 nan 0.000 0.569 190 E N -0.062 120.114 120.200 -0.041 0.000 2.272 190 E HA 0.399 4.749 4.350 0.000 0.000 0.269 190 E C -0.625 175.969 176.600 -0.011 0.000 0.877 190 E CA -0.768 55.617 56.400 -0.026 0.000 0.755 190 E CB 2.123 31.805 29.700 -0.030 0.000 1.192 190 E HN 0.026 nan 8.360 nan 0.000 0.422 191 E N 1.958 122.160 120.200 0.003 0.000 2.480 191 E HA 0.007 4.357 4.350 0.000 0.000 0.258 191 E C 0.469 177.085 176.600 0.027 0.000 0.984 191 E CA 0.312 56.725 56.400 0.022 0.000 0.930 191 E CB 1.097 30.807 29.700 0.017 0.000 0.936 191 E HN 0.565 nan 8.360 nan 0.000 0.466 192 V N 0.392 120.338 119.914 0.054 0.000 3.485 192 V HA 0.331 4.452 4.120 0.000 0.000 0.280 192 V C 0.274 176.404 176.094 0.060 0.000 1.495 192 V CA -0.088 62.248 62.300 0.060 0.000 1.018 192 V CB 0.990 32.872 31.823 0.099 0.000 0.818 192 V HN 0.358 nan 8.190 nan 0.000 0.436 193 S N 0.166 115.906 115.700 0.066 0.000 2.552 193 S HA 0.773 5.243 4.470 0.000 0.000 0.272 193 S C -0.812 173.822 174.600 0.057 0.000 1.150 193 S CA 0.429 58.661 58.200 0.053 0.000 0.849 193 S CB 1.987 65.220 63.200 0.054 0.000 1.113 193 S HN 1.497 nan 8.310 nan 0.000 0.458 194 S N 1.653 117.383 115.700 0.050 0.000 2.615 194 S HA 1.009 5.479 4.470 0.000 0.000 0.269 194 S C -0.029 174.604 174.600 0.056 0.000 1.161 194 S CA -0.146 58.085 58.200 0.052 0.000 0.817 194 S CB 0.978 64.203 63.200 0.041 0.000 1.131 194 S HN 1.864 nan 8.310 nan 0.000 0.467 195 G N 0.256 109.088 108.800 0.053 0.000 2.356 195 G HA2 0.676 4.636 3.960 0.000 0.000 0.281 195 G HA3 0.676 4.636 3.960 0.000 0.000 0.281 195 G C -2.005 172.916 174.900 0.034 0.000 1.246 195 G CA -0.430 44.701 45.100 0.051 0.000 0.889 195 G HN 1.243 nan 8.290 nan 0.000 0.486 196 R N -1.619 118.892 120.500 0.019 0.000 2.712 196 R HA 0.574 4.914 4.340 0.000 0.000 0.272 196 R C 1.018 177.303 176.300 -0.025 0.000 1.032 196 R CA -0.246 55.854 56.100 0.000 0.000 0.874 196 R CB 0.989 31.287 30.300 -0.004 0.000 1.256 196 R HN 1.294 nan 8.270 nan 0.000 0.468 197 G N 0.505 109.279 108.800 -0.043 0.000 2.507 197 G HA2 -0.348 3.612 3.960 0.000 0.000 0.221 197 G HA3 -0.348 3.612 3.960 0.000 0.000 0.221 197 G C 1.236 176.079 174.900 -0.095 0.000 1.119 197 G CA 1.302 46.350 45.100 -0.087 0.000 0.751 197 G HN 0.724 nan 8.290 nan 0.000 0.574 198 S N 0.522 116.179 115.700 -0.073 0.000 2.474 198 S HA -0.013 4.457 4.470 0.000 0.000 0.235 198 S C 1.782 176.324 174.600 -0.096 0.000 0.997 198 S CA 1.230 59.396 58.200 -0.056 0.000 0.949 198 S CB -0.166 63.015 63.200 -0.030 0.000 0.766 198 S HN 0.608 nan 8.310 nan 0.000 0.517 199 E N 0.091 120.204 120.200 -0.146 0.000 2.347 199 E HA -0.009 4.341 4.350 0.000 0.000 0.196 199 E C 0.395 176.736 176.600 -0.433 0.000 1.008 199 E CA 0.365 56.570 56.400 -0.326 0.000 0.852 199 E CB -0.139 29.339 29.700 -0.370 0.000 0.783 199 E HN 0.537 nan 8.360 nan 0.000 0.505 200 C N 2.216 121.397 119.300 -0.198 0.000 2.225 200 C HA 0.245 4.705 4.460 0.000 0.000 0.437 200 C C 1.191 176.156 174.990 -0.041 0.000 1.039 200 C CA -0.316 58.643 59.018 -0.099 0.000 1.406 200 C CB -2.235 25.492 27.740 -0.022 0.000 1.548 200 C HN 0.502 nan 8.230 nan 0.000 0.515 201 L N 3.820 125.003 121.223 -0.066 0.000 3.839 201 L HA -0.289 4.051 4.340 0.000 0.000 0.416 201 L C 1.511 178.390 176.870 0.015 0.000 1.195 201 L CA 1.022 55.846 54.840 -0.027 0.000 0.946 201 L CB -1.565 40.490 42.059 -0.007 0.000 1.891 201 L HN 1.092 nan 8.230 nan 0.000 0.963 202 G N -1.319 107.478 108.800 -0.005 0.000 2.320 202 G HA2 -0.321 3.639 3.960 0.000 0.000 0.242 202 G HA3 -0.321 3.639 3.960 0.000 0.000 0.242 202 G C 0.103 175.074 174.900 0.118 0.000 1.033 202 G CA 0.555 45.675 45.100 0.033 0.000 0.620 202 G HN 0.769 nan 8.290 nan 0.000 0.517 203 H N -0.431 118.657 119.070 0.031 0.000 3.153 203 H HA 0.283 4.839 4.556 0.000 0.000 0.323 203 H C -2.545 172.836 175.328 0.088 0.000 1.096 203 H CA -0.182 55.915 56.048 0.082 0.000 1.385 203 H CB 1.487 31.342 29.762 0.154 0.000 2.027 203 H HN -0.037 nan 8.280 nan 0.000 0.499 204 P HA -0.080 nan 4.420 nan 0.000 0.217 204 P C 1.714 179.124 177.300 0.184 0.000 1.148 204 P CA 1.061 64.225 63.100 0.106 0.000 0.828 204 P CB 0.324 32.025 31.700 0.001 0.000 0.783 205 L N -1.512 119.923 121.223 0.354 0.000 2.376 205 L HA -0.079 4.261 4.340 0.000 0.000 0.219 205 L C 1.875 178.802 176.870 0.095 0.000 1.133 205 L CA 0.841 55.684 54.840 0.006 0.000 0.816 205 L CB -0.795 40.930 42.059 -0.556 0.000 0.933 205 L HN 0.035 nan 8.230 nan 0.000 0.449 206 N N 0.878 119.753 118.700 0.291 0.000 2.142 206 N HA -0.120 4.620 4.740 0.000 0.000 0.186 206 N C 1.985 177.621 175.510 0.210 0.000 1.023 206 N CA 1.482 54.688 53.050 0.259 0.000 0.852 206 N CB -0.147 38.473 38.487 0.220 0.000 0.998 206 N HN 0.283 nan 8.380 nan 0.000 0.424 207 A N 1.030 123.951 122.820 0.168 0.000 1.902 207 A HA 0.028 4.348 4.320 0.000 0.000 0.217 207 A C 2.360 180.077 177.584 0.222 0.000 1.181 207 A CA 1.901 54.041 52.037 0.172 0.000 0.623 207 A CB -0.811 18.252 19.000 0.105 0.000 0.818 207 A HN 0.308 nan 8.150 nan 0.000 0.443 208 A N -0.607 122.287 122.820 0.123 0.000 1.902 208 A HA 0.010 4.330 4.320 0.000 0.000 0.217 208 A C 2.244 179.863 177.584 0.059 0.000 1.181 208 A CA 1.779 53.854 52.037 0.063 0.000 0.623 208 A CB -0.904 18.081 19.000 -0.026 0.000 0.818 208 A HN 0.365 nan 8.150 nan 0.000 0.443 209 V N -1.984 117.973 119.914 0.072 0.000 2.261 209 V HA -0.269 3.851 4.120 0.000 0.000 0.246 209 V C 2.180 178.338 176.094 0.106 0.000 1.047 209 V CA 1.950 64.288 62.300 0.065 0.000 1.015 209 V CB -1.024 30.862 31.823 0.105 0.000 0.642 209 V HN 0.871 nan 8.190 nan 0.000 0.446 210 W N 0.481 121.791 121.300 0.017 0.000 2.304 210 W HA -0.298 4.362 4.660 0.000 0.000 0.315 210 W C 2.223 178.740 176.519 -0.002 0.000 1.233 210 W CA 2.301 59.660 57.345 0.023 0.000 1.261 210 W CB -0.388 29.104 29.460 0.053 0.000 1.150 210 W HN 0.238 nan 8.180 nan 0.000 0.494 211 L N 1.501 122.828 121.223 0.173 0.000 2.027 211 L HA -0.031 4.309 4.340 0.000 0.000 0.206 211 L C 2.542 179.248 176.870 -0.273 0.000 1.074 211 L CA 2.852 57.634 54.840 -0.096 0.000 0.745 211 L CB -1.514 40.620 42.059 0.125 0.000 0.898 211 L HN 0.071 nan 8.230 nan 0.000 0.433 212 A N -0.303 122.423 122.820 -0.156 0.000 1.917 212 A HA -0.259 4.061 4.320 0.000 0.000 0.219 212 A C 2.425 179.881 177.584 -0.214 0.000 1.182 212 A CA 2.080 54.018 52.037 -0.165 0.000 0.633 212 A CB -0.595 18.342 19.000 -0.105 0.000 0.819 212 A HN 0.535 nan 8.150 nan 0.000 0.448 213 R N -0.755 119.602 120.500 -0.238 0.000 2.062 213 R HA -0.079 4.261 4.340 0.000 0.000 0.231 213 R C 2.311 178.407 176.300 -0.340 0.000 1.136 213 R CA 1.304 57.253 56.100 -0.250 0.000 0.948 213 R CB -0.292 29.874 30.300 -0.224 0.000 0.845 213 R HN 0.316 nan 8.270 nan 0.000 0.430 214 K N 0.405 120.479 120.400 -0.542 0.000 2.001 214 K HA -0.157 4.163 4.320 0.000 0.000 0.214 214 K C 2.074 178.409 176.600 -0.441 0.000 1.050 214 K CA 1.536 57.475 56.287 -0.579 0.000 0.934 214 K CB -0.188 31.770 32.500 -0.903 0.000 0.718 214 K HN 0.126 nan 8.250 nan 0.000 0.443 215 M N 0.114 119.434 119.600 -0.467 0.000 2.108 215 M HA -0.144 4.336 4.480 0.000 0.000 0.261 215 M C 2.352 178.501 176.300 -0.251 0.000 1.066 215 M CA 1.593 56.660 55.300 -0.387 0.000 1.107 215 M CB -1.355 31.027 32.600 -0.364 0.000 1.356 215 M HN 0.135 nan 8.290 nan 0.000 0.406 216 A N 0.252 122.941 122.820 -0.218 0.000 1.902 216 A HA -0.145 4.175 4.320 0.000 0.000 0.217 216 A C 2.412 179.911 177.584 -0.141 0.000 1.181 216 A CA 2.450 54.393 52.037 -0.155 0.000 0.623 216 A CB -0.910 18.008 19.000 -0.136 0.000 0.818 216 A HN 0.617 nan 8.150 nan 0.000 0.443 217 S N -1.236 114.365 115.700 -0.165 0.000 2.461 217 S HA 0.039 4.509 4.470 0.000 0.000 0.228 217 S C 1.388 175.911 174.600 -0.128 0.000 1.005 217 S CA 0.940 59.059 58.200 -0.135 0.000 0.942 217 S CB -0.254 62.861 63.200 -0.141 0.000 0.776 217 S HN 0.177 nan 8.310 nan 0.000 0.514 218 L N 1.752 122.881 121.223 -0.156 0.000 2.599 218 L HA 0.380 4.720 4.340 0.000 0.000 0.230 218 L C 1.882 178.690 176.870 -0.105 0.000 1.141 218 L CA 0.778 55.537 54.840 -0.135 0.000 0.877 218 L CB -1.113 40.849 42.059 -0.160 0.000 1.009 218 L HN 0.616 nan 8.230 nan 0.000 0.447 219 G N -0.043 108.698 108.800 -0.098 0.000 2.153 219 G HA2 -0.289 3.671 3.960 0.000 0.000 0.252 219 G HA3 -0.289 3.671 3.960 0.000 0.000 0.252 219 G C 0.355 175.215 174.900 -0.065 0.000 0.994 219 G CA 0.339 45.396 45.100 -0.072 0.000 0.698 219 G HN 0.509 nan 8.290 nan 0.000 0.521 220 E N 0.588 120.734 120.200 -0.090 0.000 3.406 220 E HA 0.293 4.643 4.350 0.000 0.000 0.210 220 E C -2.728 173.804 176.600 -0.112 0.000 1.167 220 E CA -1.975 54.377 56.400 -0.080 0.000 1.132 220 E CB 1.313 30.974 29.700 -0.064 0.000 1.309 220 E HN 0.289 nan 8.360 nan 0.000 0.424 221 P HA -0.044 nan 4.420 nan 0.000 0.267 221 P C 0.038 177.277 177.300 -0.101 0.000 1.200 221 P CA -0.022 63.014 63.100 -0.107 0.000 0.772 221 P CB 0.704 32.356 31.700 -0.080 0.000 0.855 222 L N 2.886 124.042 121.223 -0.112 0.000 2.499 222 L HA 0.082 4.422 4.340 0.000 0.000 0.273 222 L C 1.391 178.222 176.870 -0.065 0.000 1.195 222 L CA 0.331 55.114 54.840 -0.094 0.000 0.882 222 L CB -0.100 41.900 42.059 -0.098 0.000 1.133 222 L HN 0.299 nan 8.230 nan 0.000 0.483 223 R N 1.183 121.652 120.500 -0.051 0.000 2.536 223 R HA 0.250 4.590 4.340 0.000 0.000 0.279 223 R C 0.047 176.332 176.300 -0.024 0.000 1.001 223 R CA -0.720 55.360 56.100 -0.034 0.000 1.027 223 R CB 1.381 31.667 30.300 -0.024 0.000 1.096 223 R HN 0.579 nan 8.270 nan 0.000 0.502 224 T N -0.312 114.232 114.554 -0.018 0.000 2.933 224 T HA 0.121 4.472 4.350 0.000 0.000 0.306 224 T C 1.274 175.977 174.700 0.005 0.000 1.045 224 T CA 1.434 63.529 62.100 -0.009 0.000 1.143 224 T CB 0.174 69.037 68.868 -0.008 0.000 1.003 224 T HN 0.803 nan 8.240 nan 0.000 0.540 225 G N 3.833 112.644 108.800 0.018 0.000 2.241 225 G HA2 -0.206 3.754 3.960 0.000 0.000 0.244 225 G HA3 -0.206 3.754 3.960 0.000 0.000 0.244 225 G C -0.029 174.893 174.900 0.036 0.000 0.998 225 G CA 0.119 45.242 45.100 0.040 0.000 0.621 225 G HN 0.838 nan 8.290 nan 0.000 0.519 226 D N 0.279 120.687 120.400 0.012 0.000 2.449 226 D HA 0.394 5.034 4.640 0.000 0.000 0.236 226 D C 0.592 176.896 176.300 0.006 0.000 1.149 226 D CA 0.204 54.203 54.000 -0.002 0.000 0.878 226 D CB 1.110 41.892 40.800 -0.029 0.000 1.198 226 D HN 0.457 nan 8.370 nan 0.000 0.446 227 I N 1.957 122.522 120.570 -0.008 0.000 2.392 227 I HA 0.358 4.528 4.170 0.000 0.000 0.295 227 I C -0.747 175.334 176.117 -0.061 0.000 0.985 227 I CA -0.614 60.674 61.300 -0.019 0.000 1.221 227 I CB 0.733 38.723 38.000 -0.016 0.000 1.366 227 I HN 0.205 nan 8.210 nan 0.000 0.467 228 I N 7.963 128.505 120.570 -0.047 0.000 2.418 228 I HA 0.297 4.467 4.170 0.000 0.000 0.287 228 I C -0.836 175.252 176.117 -0.048 0.000 1.008 228 I CA -0.581 60.691 61.300 -0.045 0.000 1.104 228 I CB 1.669 39.658 38.000 -0.018 0.000 1.264 228 I HN 0.386 nan 8.210 nan 0.000 0.438 229 L N 6.004 127.185 121.223 -0.070 0.000 2.260 229 L HA 0.237 4.577 4.340 0.000 0.000 0.289 229 L C 1.362 178.240 176.870 0.013 0.000 1.057 229 L CA -0.226 54.584 54.840 -0.049 0.000 0.811 229 L CB 1.182 43.183 42.059 -0.096 0.000 1.184 229 L HN 0.703 nan 8.230 nan 0.000 0.429 230 T N -1.167 113.403 114.554 0.026 0.000 3.129 230 T HA 0.356 4.707 4.350 0.000 0.000 0.251 230 T C 0.779 175.514 174.700 0.058 0.000 1.117 230 T CA 0.203 62.332 62.100 0.049 0.000 1.034 230 T CB 0.150 69.044 68.868 0.043 0.000 0.968 230 T HN 0.871 nan 8.240 nan 0.000 0.526 231 G N 0.493 109.327 108.800 0.057 0.000 2.484 231 G HA2 0.401 4.361 3.960 0.000 0.000 0.685 231 G HA3 0.401 4.361 3.960 0.000 0.000 0.685 231 G C -0.375 174.578 174.900 0.088 0.000 1.294 231 G CA -0.678 44.465 45.100 0.072 0.000 0.879 231 G HN 0.869 nan 8.290 nan 0.000 0.646 232 A N 0.048 122.934 122.820 0.110 0.000 2.520 232 A HA 0.579 4.899 4.320 0.000 0.000 0.245 232 A C 1.536 179.267 177.584 0.244 0.000 1.072 232 A CA 0.573 52.680 52.037 0.117 0.000 0.761 232 A CB 0.195 19.197 19.000 0.002 0.000 1.004 232 A HN 1.304 nan 8.150 nan 0.000 0.499 233 L N 2.243 123.556 121.223 0.149 0.000 2.446 233 L HA 0.254 4.594 4.340 0.000 0.000 0.219 233 L C 1.320 178.289 176.870 0.166 0.000 1.116 233 L CA 0.867 55.784 54.840 0.129 0.000 0.844 233 L CB -0.123 41.978 42.059 0.070 0.000 0.970 233 L HN 0.844 nan 8.230 nan 0.000 0.457 234 G N -1.472 107.422 108.800 0.157 0.000 2.649 234 G HA2 0.469 4.429 3.960 0.000 0.000 0.290 234 G HA3 0.469 4.429 3.960 0.000 0.000 0.290 234 G C -3.014 171.887 174.900 0.001 0.000 1.426 234 G CA -0.825 44.352 45.100 0.128 0.000 0.794 234 G HN -0.356 nan 8.290 nan 0.000 0.483 235 P HA 0.238 nan 4.420 nan 0.000 0.268 235 P C 0.560 177.794 177.300 -0.109 0.000 1.205 235 P CA -0.181 62.848 63.100 -0.119 0.000 0.771 235 P CB 0.561 32.216 31.700 -0.076 0.000 0.858 236 M N 2.517 122.019 119.600 -0.162 0.000 2.226 236 M HA 0.457 4.937 4.480 0.000 0.000 0.324 236 M C -0.212 175.988 176.300 -0.167 0.000 1.112 236 M CA -0.436 54.760 55.300 -0.174 0.000 1.176 236 M CB 0.607 33.066 32.600 -0.235 0.000 1.430 236 M HN 0.162 nan 8.290 nan 0.000 0.462 237 V N 0.145 119.962 119.914 -0.162 0.000 2.962 237 V HA 0.921 5.041 4.120 0.000 0.000 0.313 237 V C -0.375 175.631 176.094 -0.147 0.000 1.099 237 V CA -0.657 61.579 62.300 -0.107 0.000 0.971 237 V CB 1.528 33.371 31.823 0.033 0.000 1.028 237 V HN 1.213 nan 8.190 nan 0.000 0.430 238 A N 3.457 126.220 122.820 -0.096 0.000 2.425 238 A HA 0.650 4.970 4.320 0.000 0.000 0.249 238 A C -0.063 177.523 177.584 0.003 0.000 1.084 238 A CA -0.213 51.768 52.037 -0.093 0.000 0.781 238 A CB 0.426 19.385 19.000 -0.068 0.000 1.019 238 A HN 1.441 nan 8.150 nan 0.000 0.490 239 V N 3.709 123.584 119.914 -0.066 0.000 2.439 239 V HA 0.235 4.355 4.120 0.000 0.000 0.282 239 V C 0.095 176.249 176.094 0.099 0.000 1.039 239 V CA -0.418 61.848 62.300 -0.057 0.000 0.913 239 V CB 1.028 32.546 31.823 -0.508 0.000 0.983 239 V HN 1.013 nan 8.190 nan 0.000 0.460 240 N N 2.101 120.844 118.700 0.072 0.000 2.404 240 N HA 0.718 5.458 4.740 0.000 0.000 0.297 240 N C -0.202 175.113 175.510 -0.326 0.000 1.163 240 N CA -0.689 52.322 53.050 -0.066 0.000 0.864 240 N CB 1.386 39.817 38.487 -0.092 0.000 1.247 240 N HN 0.851 nan 8.380 nan 0.000 0.510 241 A N 0.416 122.653 122.820 -0.972 0.000 2.584 241 A HA 0.347 4.667 4.320 0.000 0.000 0.239 241 A C 1.519 178.937 177.584 -0.276 0.000 1.043 241 A CA 0.970 52.487 52.037 -0.866 0.000 0.756 241 A CB -1.116 17.363 19.000 -0.867 0.000 0.963 241 A HN 1.044 nan 8.150 nan 0.000 0.511 242 G N 1.976 110.732 108.800 -0.073 0.000 2.234 242 G HA2 -0.233 3.728 3.960 0.000 0.000 0.260 242 G HA3 -0.233 3.728 3.960 0.000 0.000 0.260 242 G C 0.058 174.980 174.900 0.037 0.000 0.987 242 G CA 0.440 45.537 45.100 -0.005 0.000 0.625 242 G HN 0.909 nan 8.290 nan 0.000 0.532 243 D N 0.410 120.848 120.400 0.063 0.000 2.488 243 D HA 0.346 4.986 4.640 0.000 0.000 0.238 243 D C 0.804 177.178 176.300 0.123 0.000 1.138 243 D CA 0.341 54.351 54.000 0.016 0.000 0.873 243 D CB 0.577 41.385 40.800 0.014 0.000 1.183 243 D HN 0.486 nan 8.370 nan 0.000 0.458 244 R N 2.787 123.239 120.500 -0.080 0.000 2.360 244 R HA 0.319 4.659 4.340 0.000 0.000 0.318 244 R C -1.212 174.996 176.300 -0.152 0.000 0.950 244 R CA -0.553 55.543 56.100 -0.006 0.000 0.837 244 R CB 0.353 30.643 30.300 -0.017 0.000 1.165 244 R HN 0.192 nan 8.270 nan 0.000 0.458 245 F N 2.058 122.084 119.950 0.126 0.000 2.450 245 F HA 0.355 4.882 4.527 0.000 0.000 0.332 245 F C 0.213 176.052 175.800 0.065 0.000 1.093 245 F CA -0.451 57.613 58.000 0.107 0.000 1.003 245 F CB 1.939 41.033 39.000 0.156 0.000 1.151 245 F HN 0.499 nan 8.300 nan 0.000 0.474 246 E N 1.973 122.312 120.200 0.232 0.000 2.278 246 E HA 0.734 5.084 4.350 0.000 0.000 0.272 246 E C -1.840 174.853 176.600 0.154 0.000 0.890 246 E CA -0.752 55.731 56.400 0.138 0.000 0.770 246 E CB 1.635 31.393 29.700 0.097 0.000 1.212 246 E HN 0.711 nan 8.360 nan 0.000 0.415 247 A N 4.502 127.363 122.820 0.070 0.000 2.350 247 A HA 0.583 4.904 4.320 0.000 0.000 0.324 247 A C -1.248 176.314 177.584 -0.037 0.000 1.118 247 A CA -0.619 51.474 52.037 0.092 0.000 0.783 247 A CB 0.943 19.995 19.000 0.085 0.000 1.236 247 A HN 0.729 nan 8.150 nan 0.000 0.457 248 H N 1.680 120.782 119.070 0.054 0.000 2.505 248 H HA 0.453 5.009 4.556 0.000 0.000 0.338 248 H C -1.232 174.120 175.328 0.040 0.000 1.057 248 H CA -0.204 55.870 56.048 0.043 0.000 1.202 248 H CB 1.635 31.419 29.762 0.036 0.000 1.466 248 H HN 0.496 nan 8.280 nan 0.000 0.499 249 I N 2.588 123.229 120.570 0.118 0.000 2.382 249 I HA 0.050 4.220 4.170 0.000 0.000 0.285 249 I C 0.621 176.788 176.117 0.082 0.000 1.007 249 I CA -0.388 60.963 61.300 0.086 0.000 1.142 249 I CB 1.677 39.711 38.000 0.057 0.000 1.289 249 I HN 0.453 nan 8.210 nan 0.000 0.453 250 E N 5.168 125.414 120.200 0.076 0.000 2.480 250 E HA 0.058 4.408 4.350 0.000 0.000 0.258 250 E C 1.188 177.823 176.600 0.057 0.000 0.984 250 E CA 1.153 57.592 56.400 0.066 0.000 0.930 250 E CB 0.453 30.183 29.700 0.050 0.000 0.936 250 E HN 0.955 nan 8.360 nan 0.000 0.466 251 G N 3.840 112.676 108.800 0.059 0.000 2.205 251 G HA2 -0.287 3.673 3.960 0.000 0.000 0.261 251 G HA3 -0.287 3.673 3.960 0.000 0.000 0.261 251 G C 0.710 175.647 174.900 0.062 0.000 0.980 251 G CA 0.521 45.656 45.100 0.057 0.000 0.632 251 G HN 0.601 nan 8.290 nan 0.000 0.533 252 I N -0.637 119.969 120.570 0.061 0.000 3.518 252 I HA 0.581 4.751 4.170 0.000 0.000 0.260 252 I C 1.560 177.708 176.117 0.051 0.000 1.148 252 I CA 1.118 62.454 61.300 0.060 0.000 1.440 252 I CB 0.815 38.850 38.000 0.057 0.000 1.485 252 I HN 0.746 nan 8.210 nan 0.000 0.456 253 G N 0.193 109.019 108.800 0.043 0.000 2.373 253 G HA2 0.302 4.262 3.960 0.000 0.000 0.250 253 G HA3 0.302 4.262 3.960 0.000 0.000 0.250 253 G C -1.413 173.475 174.900 -0.020 0.000 1.304 253 G CA 0.082 45.194 45.100 0.020 0.000 0.948 253 G HN 0.367 nan 8.290 nan 0.000 0.474 254 S N -1.550 114.103 115.700 -0.078 0.000 2.579 254 S HA 0.855 5.325 4.470 0.000 0.000 0.272 254 S C -0.955 173.572 174.600 -0.122 0.000 1.141 254 S CA -0.076 58.010 58.200 -0.191 0.000 0.843 254 S CB 1.821 64.732 63.200 -0.481 0.000 1.122 254 S HN 1.936 nan 8.310 nan 0.000 0.468 255 V N -0.376 119.473 119.914 -0.109 0.000 2.876 255 V HA 1.005 5.125 4.120 0.000 0.000 0.312 255 V C -0.074 176.005 176.094 -0.025 0.000 1.085 255 V CA -0.664 61.612 62.300 -0.041 0.000 0.945 255 V CB 1.069 32.896 31.823 0.007 0.000 1.017 255 V HN 1.509 nan 8.190 nan 0.000 0.428 256 A N 2.034 124.851 122.820 -0.005 0.000 2.475 256 A HA 1.066 5.386 4.320 0.000 0.000 0.301 256 A C -0.478 177.115 177.584 0.016 0.000 1.059 256 A CA -0.203 51.849 52.037 0.025 0.000 0.710 256 A CB 1.988 20.993 19.000 0.009 0.000 1.288 256 A HN 2.196 nan 8.150 nan 0.000 0.408 257 A N 0.745 123.592 122.820 0.044 0.000 2.549 257 A HA 0.865 5.185 4.320 0.000 0.000 0.297 257 A C -0.518 177.051 177.584 -0.024 0.000 1.061 257 A CA -0.434 51.563 52.037 -0.067 0.000 0.690 257 A CB 1.439 20.340 19.000 -0.165 0.000 1.287 257 A HN 1.013 nan 8.150 nan 0.000 0.402 258 T N 1.319 115.780 114.554 -0.155 0.000 2.841 258 T HA 0.649 4.999 4.350 0.000 0.000 0.283 258 T C -0.904 173.675 174.700 -0.201 0.000 1.000 258 T CA -0.052 62.020 62.100 -0.047 0.000 0.977 258 T CB 0.658 69.515 68.868 -0.018 0.000 0.979 258 T HN 0.344 nan 8.240 nan 0.000 0.446 259 F N 2.016 122.014 119.950 0.081 0.000 2.422 259 F HA 0.486 5.013 4.527 0.000 0.000 0.333 259 F C 1.500 177.338 175.800 0.062 0.000 1.095 259 F CA -0.711 57.350 58.000 0.102 0.000 1.038 259 F CB 1.376 40.514 39.000 0.230 0.000 1.156 259 F HN 0.681 nan 8.300 nan 0.000 0.483 260 S N 1.446 117.277 115.700 0.218 0.000 2.562 260 S HA 0.466 4.936 4.470 0.000 0.000 0.256 260 S C 0.128 174.788 174.600 0.101 0.000 1.248 260 S CA -0.680 57.597 58.200 0.129 0.000 0.988 260 S CB 0.446 63.715 63.200 0.115 0.000 1.035 260 S HN 0.534 nan 8.310 nan 0.000 0.548 261 S N 0.000 115.734 115.700 0.057 0.000 2.498 261 S HA 0.000 4.470 4.470 0.000 0.000 0.327 261 S CA 0.000 58.197 58.200 -0.004 0.000 1.107 261 S CB 0.000 63.188 63.200 -0.020 0.000 0.593 261 S HN 0.000 nan 8.310 nan 0.000 0.517