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 1cgk_1_A DATA FIRST_RESID 3 DATA SEQUENCE SVSEIRKAQR AEGPATILAI GTANPANCVE QSTYPDFYFK ITNSEHKTEL DATA SEQUENCE KEKFQRMCDK SMIKRRYMYL TEEILKENPN VCEYMAPSLD ARQDMVVVEV DATA SEQUENCE PRLGKEAAVK AIKEWGQPKS KITHLIVCTT SGVDMPGADY QLTKLLGLRP DATA SEQUENCE YVKRYMMYQQ GCFAGGTVLR LAKDLAENNK GARVLVVCSE VTAVTFRGPS DATA SEQUENCE DTHLDSLVGQ ALFGDGAAAL IVGSDPVPEI EKPIFEMVWT AQTIAPDSEG DATA SEQUENCE AIDGHLREAG LTFHLLKDVP GIVSKNITKA LVEAFEPLGI SDYNSIFWIA DATA SEQUENCE HPGGPAILDQ VEQKLALKPE KMNATREVLS EYGNMSSACV LFILDEMRKK DATA SEQUENCE STQNGLKTTG EGLEWGVLFG FGPGLTIETV VLRSVAI 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 S HA 0.000 nan 4.470 nan 0.000 0.327 3 S C 0.000 174.603 174.600 0.004 0.000 1.055 3 S CA 0.000 58.202 58.200 0.003 0.000 1.107 3 S CB 0.000 63.202 63.200 0.003 0.000 0.593 4 V N 2.923 122.839 119.914 0.005 0.000 2.548 4 V HA -0.057 4.063 4.120 0.001 0.000 0.249 4 V C 2.644 178.742 176.094 0.006 0.000 1.055 4 V CA 2.271 64.574 62.300 0.006 0.000 1.065 4 V CB -0.441 31.385 31.823 0.006 0.000 0.681 4 V HN 0.700 nan 8.190 nan 0.000 0.462 5 S N 0.102 115.805 115.700 0.006 0.000 2.383 5 S HA -0.234 4.237 4.470 0.001 0.000 0.227 5 S C 1.794 176.398 174.600 0.007 0.000 1.026 5 S CA 1.731 59.934 58.200 0.006 0.000 0.981 5 S CB -0.347 62.856 63.200 0.005 0.000 0.818 5 S HN 0.708 nan 8.310 nan 0.000 0.472 6 E N 0.879 121.083 120.200 0.006 0.000 2.072 6 E HA 0.007 4.358 4.350 0.001 0.000 0.191 6 E C 2.049 178.653 176.600 0.007 0.000 0.985 6 E CA 1.353 57.756 56.400 0.006 0.000 0.801 6 E CB -0.323 29.380 29.700 0.005 0.000 0.750 6 E HN 0.583 nan 8.360 nan 0.000 0.452 7 I N 0.771 121.345 120.570 0.007 0.000 2.163 7 I HA -0.293 3.878 4.170 0.001 0.000 0.243 7 I C 2.627 178.751 176.117 0.011 0.000 1.085 7 I CA 1.032 62.338 61.300 0.009 0.000 1.347 7 I CB -0.128 37.877 38.000 0.008 0.000 1.044 7 I HN -0.003 nan 8.210 nan 0.000 0.408 8 R N 1.507 122.013 120.500 0.011 0.000 2.073 8 R HA -0.218 4.122 4.340 0.001 0.000 0.234 8 R C 2.191 178.498 176.300 0.012 0.000 1.134 8 R CA 1.792 57.899 56.100 0.012 0.000 0.952 8 R CB -0.326 29.980 30.300 0.010 0.000 0.850 8 R HN 0.143 nan 8.270 nan 0.000 0.433 9 K N -0.449 119.957 120.400 0.010 0.000 2.063 9 K HA -0.070 4.251 4.320 0.001 0.000 0.208 9 K C 1.740 178.347 176.600 0.012 0.000 1.048 9 K CA 1.755 58.048 56.287 0.010 0.000 0.928 9 K CB -0.332 32.174 32.500 0.009 0.000 0.713 9 K HN 0.257 nan 8.250 nan 0.000 0.442 10 A N 0.141 122.969 122.820 0.012 0.000 2.067 10 A HA -0.100 4.221 4.320 0.001 0.000 0.217 10 A C 1.996 179.590 177.584 0.017 0.000 1.156 10 A CA 1.198 53.243 52.037 0.013 0.000 0.683 10 A CB -0.347 18.660 19.000 0.012 0.000 0.808 10 A HN 0.531 nan 8.150 nan 0.000 0.455 11 Q N -0.026 119.785 119.800 0.019 0.000 2.331 11 Q HA -0.037 4.304 4.340 0.001 0.000 0.203 11 Q C 0.973 176.989 176.000 0.027 0.000 0.944 11 Q CA 0.074 55.892 55.803 0.025 0.000 0.892 11 Q CB 0.072 28.826 28.738 0.026 0.000 0.983 11 Q HN 0.789 nan 8.270 nan 0.000 0.482 12 R N -0.432 120.080 120.500 0.019 0.000 2.532 12 R HA 0.630 4.970 4.340 0.001 0.000 0.272 12 R C -0.634 175.674 176.300 0.013 0.000 1.032 12 R CA -0.091 56.017 56.100 0.014 0.000 1.089 12 R CB 0.894 31.199 30.300 0.009 0.000 1.098 12 R HN -0.047 nan 8.270 nan 0.000 0.526 13 A N 0.841 123.664 122.820 0.006 0.000 2.246 13 A HA 0.170 4.491 4.320 0.001 0.000 0.291 13 A C 0.533 178.120 177.584 0.006 0.000 1.103 13 A CA -0.325 51.716 52.037 0.006 0.000 0.844 13 A CB 0.931 19.929 19.000 -0.003 0.000 1.136 13 A HN 0.957 nan 8.150 nan 0.000 0.500 14 E N -0.273 119.932 120.200 0.008 0.000 2.121 14 E HA 0.256 4.607 4.350 0.001 0.000 0.194 14 E C 1.064 177.670 176.600 0.010 0.000 0.940 14 E CA 1.101 57.507 56.400 0.010 0.000 0.884 14 E CB -0.593 29.115 29.700 0.013 0.000 0.874 14 E HN 0.790 nan 8.360 nan 0.000 0.471 15 G N 0.786 109.592 108.800 0.010 0.000 2.537 15 G HA2 0.446 4.406 3.960 0.001 0.000 0.297 15 G HA3 0.446 4.406 3.960 0.001 0.000 0.297 15 G C -2.371 172.535 174.900 0.010 0.000 1.310 15 G CA -1.177 43.931 45.100 0.014 0.000 1.027 15 G HN 0.180 nan 8.290 nan 0.000 0.505 16 P HA 0.279 nan 4.420 nan 0.000 0.271 16 P C -0.085 177.217 177.300 0.004 0.000 1.216 16 P CA -0.009 63.101 63.100 0.018 0.000 0.771 16 P CB 0.965 32.687 31.700 0.037 0.000 0.864 17 A N 3.745 126.558 122.820 -0.012 0.000 2.546 17 A HA 0.298 4.619 4.320 0.001 0.000 0.243 17 A C 0.406 177.984 177.584 -0.010 0.000 1.063 17 A CA 0.720 52.739 52.037 -0.030 0.000 0.757 17 A CB -0.703 18.263 19.000 -0.057 0.000 0.991 17 A HN 0.542 nan 8.150 nan 0.000 0.503 18 T N 2.997 117.541 114.554 -0.017 0.000 2.876 18 T HA 0.487 4.838 4.350 0.001 0.000 0.289 18 T C -0.028 174.665 174.700 -0.012 0.000 1.014 18 T CA -0.248 61.855 62.100 0.004 0.000 0.986 18 T CB 1.032 69.901 68.868 0.003 0.000 1.021 18 T HN 0.465 nan 8.240 nan 0.000 0.458 19 I N 3.545 124.133 120.570 0.029 0.000 2.396 19 I HA 0.169 4.340 4.170 0.001 0.000 0.289 19 I C 0.725 176.836 176.117 -0.011 0.000 1.056 19 I CA -0.018 61.293 61.300 0.018 0.000 1.365 19 I CB 0.685 38.756 38.000 0.118 0.000 1.407 19 I HN 0.559 nan 8.210 nan 0.000 0.509 20 L N 6.558 127.746 121.223 -0.059 0.000 2.638 20 L HA 0.499 4.839 4.340 0.001 0.000 0.232 20 L C 0.517 177.384 176.870 -0.005 0.000 1.099 20 L CA 0.041 54.863 54.840 -0.029 0.000 0.883 20 L CB 0.220 42.252 42.059 -0.043 0.000 1.136 20 L HN 0.722 nan 8.230 nan 0.000 0.492 21 A N 0.652 123.444 122.820 -0.046 0.000 2.582 21 A HA 0.727 5.047 4.320 0.001 0.000 0.297 21 A C -1.441 176.118 177.584 -0.042 0.000 1.059 21 A CA -0.333 51.695 52.037 -0.015 0.000 0.705 21 A CB 1.110 20.128 19.000 0.029 0.000 1.279 21 A HN 0.030 nan 8.150 nan 0.000 0.404 22 I N 1.141 121.689 120.570 -0.036 0.000 2.533 22 I HA 0.691 4.862 4.170 0.001 0.000 0.290 22 I C 0.399 176.460 176.117 -0.093 0.000 1.056 22 I CA -0.615 60.646 61.300 -0.065 0.000 1.057 22 I CB 2.673 40.647 38.000 -0.044 0.000 1.240 22 I HN 0.880 nan 8.210 nan 0.000 0.423 23 G N 2.600 111.320 108.800 -0.133 0.000 2.638 23 G HA2 0.748 4.709 3.960 0.001 0.000 0.302 23 G HA3 0.748 4.709 3.960 0.001 0.000 0.302 23 G C -0.936 173.810 174.900 -0.258 0.000 1.365 23 G CA -0.484 44.525 45.100 -0.153 0.000 0.987 23 G HN 0.592 nan 8.290 nan 0.000 0.495 24 T N -1.912 112.449 114.554 -0.322 0.000 2.907 24 T HA 0.916 5.266 4.350 0.001 0.000 0.290 24 T C -0.313 174.245 174.700 -0.237 0.000 1.066 24 T CA -0.380 61.423 62.100 -0.496 0.000 1.012 24 T CB 2.152 70.330 68.868 -1.149 0.000 1.184 24 T HN 2.001 nan 8.240 nan 0.000 0.522 25 A N 1.174 123.922 122.820 -0.120 0.000 2.612 25 A HA 0.825 5.146 4.320 0.001 0.000 0.293 25 A C -1.572 176.065 177.584 0.088 0.000 1.075 25 A CA -1.113 50.916 52.037 -0.012 0.000 0.680 25 A CB 1.282 20.275 19.000 -0.012 0.000 1.279 25 A HN 0.931 nan 8.150 nan 0.000 0.411 26 N N 0.162 118.880 118.700 0.030 0.000 2.416 26 N HA 0.697 5.438 4.740 0.001 0.000 0.276 26 N C -3.178 172.362 175.510 0.050 0.000 1.261 26 N CA -1.250 51.822 53.050 0.036 0.000 0.790 26 N CB 1.880 40.285 38.487 -0.137 0.000 1.554 26 N HN 0.387 nan 8.380 nan 0.000 0.481 27 P HA 0.077 nan 4.420 nan 0.000 0.267 27 P C -0.080 177.328 177.300 0.180 0.000 1.200 27 P CA -0.117 63.085 63.100 0.171 0.000 0.772 27 P CB 0.578 32.416 31.700 0.229 0.000 0.855 28 A N 2.473 125.375 122.820 0.135 0.000 2.067 28 A HA -0.116 4.204 4.320 0.001 0.000 0.219 28 A C 1.144 178.841 177.584 0.188 0.000 1.158 28 A CA 0.855 52.975 52.037 0.139 0.000 0.661 28 A CB -1.022 18.026 19.000 0.080 0.000 0.801 28 A HN 0.626 nan 8.150 nan 0.000 0.452 29 N N 0.067 118.859 118.700 0.153 0.000 2.399 29 N HA 0.141 4.882 4.740 0.001 0.000 0.259 29 N C -0.787 174.764 175.510 0.069 0.000 1.160 29 N CA -0.116 52.983 53.050 0.082 0.000 0.946 29 N CB 0.105 38.603 38.487 0.018 0.000 1.156 29 N HN 0.234 nan 8.380 nan 0.000 0.489 30 C N 5.040 124.333 119.300 -0.011 0.000 2.325 30 C HA 0.498 4.958 4.460 0.001 0.000 0.347 30 C C -0.284 174.559 174.990 -0.245 0.000 1.263 30 C CA -0.583 58.280 59.018 -0.259 0.000 1.806 30 C CB -1.057 26.566 27.740 -0.195 0.000 2.405 30 C HN 0.493 nan 8.230 nan 0.000 0.537 31 V N 7.991 127.725 119.914 -0.299 0.000 2.311 31 V HA 0.269 4.390 4.120 0.001 0.000 0.275 31 V C 0.234 176.204 176.094 -0.206 0.000 1.022 31 V CA -0.313 61.857 62.300 -0.216 0.000 0.830 31 V CB 0.945 32.651 31.823 -0.195 0.000 1.012 31 V HN 0.877 nan 8.190 nan 0.000 0.452 32 E N 2.919 123.042 120.200 -0.128 0.000 2.413 32 E HA 0.002 4.352 4.350 0.001 0.000 0.263 32 E C 0.558 177.136 176.600 -0.036 0.000 1.015 32 E CA -0.063 56.284 56.400 -0.090 0.000 0.916 32 E CB 0.957 30.631 29.700 -0.042 0.000 0.947 32 E HN 0.626 nan 8.360 nan 0.000 0.440 33 Q N 1.779 121.544 119.800 -0.059 0.000 2.250 33 Q HA -0.114 4.227 4.340 0.001 0.000 0.200 33 Q C 1.909 177.933 176.000 0.041 0.000 0.941 33 Q CA 1.530 57.318 55.803 -0.026 0.000 0.872 33 Q CB 0.085 28.765 28.738 -0.096 0.000 0.965 33 Q HN 0.633 nan 8.270 nan 0.000 0.480 34 S N -0.924 114.785 115.700 0.015 0.000 2.383 34 S HA -0.162 4.308 4.470 0.001 0.000 0.229 34 S C 1.792 176.433 174.600 0.068 0.000 1.030 34 S CA 1.552 59.766 58.200 0.023 0.000 1.002 34 S CB -0.921 62.282 63.200 0.005 0.000 0.829 34 S HN 0.524 nan 8.310 nan 0.000 0.467 35 T N -3.178 111.439 114.554 0.106 0.000 3.145 35 T HA 0.280 4.631 4.350 0.001 0.000 0.255 35 T C 1.097 175.951 174.700 0.257 0.000 1.039 35 T CA -0.325 61.863 62.100 0.147 0.000 0.928 35 T CB -0.472 68.465 68.868 0.115 0.000 1.029 35 T HN 0.346 nan 8.240 nan 0.000 0.554 36 Y N 3.303 123.699 120.300 0.159 0.000 2.200 36 Y HA 0.115 4.665 4.550 0.001 0.000 0.290 36 Y C -1.044 175.152 175.900 0.494 0.000 1.137 36 Y CA 0.751 59.032 58.100 0.302 0.000 1.163 36 Y CB -1.050 37.535 38.460 0.208 0.000 0.988 36 Y HN 0.211 nan 8.280 nan 0.000 0.518 37 P HA -0.157 nan 4.420 nan 0.000 0.215 37 P C 1.249 178.790 177.300 0.402 0.000 1.157 37 P CA 2.254 65.679 63.100 0.541 0.000 0.874 37 P CB 0.062 31.949 31.700 0.312 0.000 0.790 38 D N -1.832 118.719 120.400 0.251 0.000 2.097 38 D HA -0.145 4.495 4.640 0.001 0.000 0.195 38 D C 1.707 178.128 176.300 0.201 0.000 0.989 38 D CA 0.918 55.032 54.000 0.191 0.000 0.827 38 D CB -0.884 40.006 40.800 0.150 0.000 0.966 38 D HN 0.084 nan 8.370 nan 0.000 0.456 39 F N 0.235 120.237 119.950 0.086 0.000 2.102 39 F HA -0.243 4.284 4.527 0.001 0.000 0.298 39 F C 2.303 178.109 175.800 0.009 0.000 1.105 39 F CA 1.231 59.258 58.000 0.044 0.000 1.239 39 F CB -0.586 38.450 39.000 0.060 0.000 0.991 39 F HN -0.021 nan 8.300 nan 0.000 0.474 40 Y N -0.401 119.756 120.300 -0.239 0.000 2.200 40 Y HA -0.197 4.354 4.550 0.001 0.000 0.290 40 Y C 1.920 177.633 175.900 -0.311 0.000 1.137 40 Y CA 1.750 59.626 58.100 -0.373 0.000 1.163 40 Y CB -0.909 37.259 38.460 -0.487 0.000 0.988 40 Y HN 0.071 nan 8.280 nan 0.000 0.518 41 F N 0.563 120.348 119.950 -0.275 0.000 2.365 41 F HA -0.062 4.465 4.527 0.001 0.000 0.300 41 F C 2.132 177.772 175.800 -0.267 0.000 1.090 41 F CA 1.442 59.260 58.000 -0.304 0.000 1.408 41 F CB -0.219 38.712 39.000 -0.115 0.000 1.060 41 F HN -0.011 nan 8.300 nan 0.000 0.534 42 K N -0.551 119.770 120.400 -0.132 0.000 2.098 42 K HA -0.034 4.286 4.320 0.001 0.000 0.203 42 K C 1.880 178.329 176.600 -0.253 0.000 1.051 42 K CA 0.699 56.897 56.287 -0.148 0.000 0.957 42 K CB -0.264 32.172 32.500 -0.107 0.000 0.738 42 K HN 0.054 nan 8.250 nan 0.000 0.447 43 I N 1.489 121.792 120.570 -0.446 0.000 2.614 43 I HA -0.177 3.994 4.170 0.001 0.000 0.258 43 I C 1.557 177.496 176.117 -0.297 0.000 1.189 43 I CA 1.423 62.469 61.300 -0.424 0.000 1.462 43 I CB -0.138 37.462 38.000 -0.666 0.000 1.092 43 I HN 0.201 nan 8.210 nan 0.000 0.442 44 T N -3.109 111.207 114.554 -0.397 0.000 3.163 44 T HA 0.195 4.545 4.350 0.001 0.000 0.252 44 T C 0.671 175.217 174.700 -0.256 0.000 1.056 44 T CA -0.011 61.870 62.100 -0.364 0.000 0.947 44 T CB -0.754 67.704 68.868 -0.683 0.000 1.016 44 T HN 0.300 nan 8.240 nan 0.000 0.554 45 N N 0.763 119.355 118.700 -0.180 0.000 2.725 45 N HA -0.145 4.596 4.740 0.001 0.000 0.251 45 N C 0.107 175.621 175.510 0.007 0.000 1.031 45 N CA 0.924 53.930 53.050 -0.072 0.000 0.720 45 N CB -1.580 36.877 38.487 -0.051 0.000 0.930 45 N HN 0.461 nan 8.380 nan 0.000 0.543 46 S N -1.067 114.605 115.700 -0.046 0.000 2.749 46 S HA 0.124 4.594 4.470 0.001 0.000 0.246 46 S C 1.128 175.834 174.600 0.176 0.000 1.023 46 S CA -0.631 57.561 58.200 -0.013 0.000 1.012 46 S CB 0.548 63.518 63.200 -0.383 0.000 0.942 46 S HN 0.322 nan 8.310 nan 0.000 0.531 47 E N 1.741 122.071 120.200 0.217 0.000 2.209 47 E HA -0.214 4.137 4.350 0.001 0.000 0.196 47 E C 1.627 178.326 176.600 0.165 0.000 0.993 47 E CA 1.217 57.728 56.400 0.185 0.000 0.819 47 E CB -0.222 29.551 29.700 0.122 0.000 0.745 47 E HN 0.749 nan 8.360 nan 0.000 0.477 48 H N 0.839 119.941 119.070 0.053 0.000 2.524 48 H HA 0.077 4.634 4.556 0.001 0.000 0.282 48 H C 0.269 175.627 175.328 0.050 0.000 1.016 48 H CA 0.433 56.502 56.048 0.036 0.000 1.270 48 H CB -0.285 29.488 29.762 0.019 0.000 1.394 48 H HN -0.059 nan 8.280 nan 0.000 0.568 49 K N 2.077 122.250 120.400 -0.378 0.000 2.307 49 K HA 0.119 4.440 4.320 0.001 0.000 0.240 49 K C 0.353 176.910 176.600 -0.073 0.000 1.214 49 K CA -0.059 56.096 56.287 -0.219 0.000 1.149 49 K CB 0.479 32.875 32.500 -0.173 0.000 1.668 49 K HN 0.099 nan 8.250 nan 0.000 0.314 50 T N 1.253 115.766 114.554 -0.068 0.000 2.777 50 T HA -0.122 4.228 4.350 0.001 0.000 0.266 50 T C 1.521 176.168 174.700 -0.088 0.000 1.040 50 T CA 1.162 63.215 62.100 -0.078 0.000 1.141 50 T CB 0.093 68.939 68.868 -0.038 0.000 0.868 50 T HN 0.490 nan 8.240 nan 0.000 0.444 51 E N 0.523 120.691 120.200 -0.053 0.000 2.077 51 E HA -0.085 4.265 4.350 0.001 0.000 0.193 51 E C 2.179 178.758 176.600 -0.036 0.000 0.989 51 E CA 0.752 57.129 56.400 -0.039 0.000 0.800 51 E CB -0.236 29.452 29.700 -0.021 0.000 0.746 51 E HN 0.216 nan 8.360 nan 0.000 0.452 52 L N 1.854 123.068 121.223 -0.015 0.000 2.046 52 L HA -0.176 4.165 4.340 0.001 0.000 0.208 52 L C 2.276 179.124 176.870 -0.037 0.000 1.077 52 L CA 1.800 56.673 54.840 0.056 0.000 0.747 52 L CB -0.342 41.808 42.059 0.151 0.000 0.896 52 L HN -0.079 nan 8.230 nan 0.000 0.432 53 K N -0.528 119.641 120.400 -0.386 0.000 2.063 53 K HA -0.202 4.119 4.320 0.001 0.000 0.208 53 K C 1.860 178.250 176.600 -0.350 0.000 1.048 53 K CA 1.771 57.488 56.287 -0.950 0.000 0.928 53 K CB -0.068 31.837 32.500 -0.992 0.000 0.713 53 K HN 0.517 nan 8.250 nan 0.000 0.442 54 E N 0.583 120.674 120.200 -0.183 0.000 2.077 54 E HA -0.206 4.144 4.350 0.001 0.000 0.193 54 E C 2.009 178.593 176.600 -0.028 0.000 0.989 54 E CA 1.215 57.563 56.400 -0.086 0.000 0.800 54 E CB -0.052 29.612 29.700 -0.059 0.000 0.746 54 E HN 0.322 nan 8.360 nan 0.000 0.452 55 K N 0.367 120.772 120.400 0.007 0.000 2.063 55 K HA -0.169 4.151 4.320 0.001 0.000 0.208 55 K C 2.050 178.729 176.600 0.132 0.000 1.048 55 K CA 1.316 57.640 56.287 0.062 0.000 0.928 55 K CB -0.302 32.250 32.500 0.086 0.000 0.713 55 K HN 0.034 nan 8.250 nan 0.000 0.442 56 F N 2.388 122.339 119.950 0.002 0.000 2.134 56 F HA -0.222 4.305 4.527 0.001 0.000 0.299 56 F C 2.600 178.417 175.800 0.029 0.000 1.097 56 F CA 1.596 59.637 58.000 0.070 0.000 1.264 56 F CB -0.402 38.731 39.000 0.222 0.000 1.001 56 F HN 0.001 nan 8.300 nan 0.000 0.479 57 Q N 0.625 120.435 119.800 0.017 0.000 2.096 57 Q HA -0.226 4.115 4.340 0.001 0.000 0.204 57 Q C 2.474 178.413 176.000 -0.101 0.000 0.982 57 Q CA 2.006 57.766 55.803 -0.071 0.000 0.850 57 Q CB -0.479 28.237 28.738 -0.038 0.000 0.901 57 Q HN 0.396 nan 8.270 nan 0.000 0.422 58 R N -0.716 119.746 120.500 -0.064 0.000 2.075 58 R HA -0.094 4.247 4.340 0.001 0.000 0.232 58 R C 2.172 178.420 176.300 -0.087 0.000 1.126 58 R CA 1.539 57.603 56.100 -0.060 0.000 0.963 58 R CB -0.200 30.082 30.300 -0.030 0.000 0.858 58 R HN 0.393 nan 8.270 nan 0.000 0.435 59 M N -0.169 119.369 119.600 -0.102 0.000 2.080 59 M HA -0.253 4.227 4.480 0.001 0.000 0.260 59 M C 2.569 178.735 176.300 -0.224 0.000 1.068 59 M CA 1.749 56.968 55.300 -0.136 0.000 1.109 59 M CB -0.330 32.205 32.600 -0.109 0.000 1.342 59 M HN 0.313 nan 8.290 nan 0.000 0.405 60 C N 0.390 119.473 119.300 -0.363 0.000 2.446 60 C HA -0.135 4.326 4.460 0.001 0.000 0.277 60 C C 2.202 177.089 174.990 -0.172 0.000 1.275 60 C CA 0.729 59.559 59.018 -0.315 0.000 1.727 60 C CB -1.087 26.439 27.740 -0.356 0.000 2.010 60 C HN 0.537 nan 8.230 nan 0.000 0.486 61 D N 0.669 120.988 120.400 -0.134 0.000 2.178 61 D HA -0.087 4.553 4.640 0.001 0.000 0.202 61 D C 2.008 178.261 176.300 -0.078 0.000 0.974 61 D CA 1.104 55.052 54.000 -0.087 0.000 0.841 61 D CB -0.340 40.422 40.800 -0.064 0.000 0.953 61 D HN 0.540 nan 8.370 nan 0.000 0.478 62 K N 0.333 120.683 120.400 -0.083 0.000 2.444 62 K HA 0.047 4.367 4.320 0.001 0.000 0.193 62 K C 1.868 178.422 176.600 -0.077 0.000 1.024 62 K CA 0.121 56.366 56.287 -0.069 0.000 1.077 62 K CB 0.363 32.827 32.500 -0.059 0.000 0.833 62 K HN 0.039 nan 8.250 nan 0.000 0.517 63 S N 0.728 116.368 115.700 -0.099 0.000 2.447 63 S HA -0.112 4.359 4.470 0.001 0.000 0.233 63 S C 1.151 175.698 174.600 -0.087 0.000 1.006 63 S CA 0.475 58.611 58.200 -0.105 0.000 0.957 63 S CB -0.186 62.930 63.200 -0.140 0.000 0.773 63 S HN 0.251 nan 8.310 nan 0.000 0.507 64 M N -0.644 118.911 119.600 -0.076 0.000 2.751 64 M HA -0.120 4.360 4.480 0.001 0.000 0.199 64 M C -0.631 175.629 176.300 -0.068 0.000 0.550 64 M CA 0.570 55.833 55.300 -0.062 0.000 0.640 64 M CB -2.596 29.975 32.600 -0.049 0.000 2.351 64 M HN 0.479 nan 8.290 nan 0.000 0.613 65 I N -0.090 120.427 120.570 -0.087 0.000 2.339 65 I HA 0.160 4.330 4.170 0.001 0.000 0.290 65 I C 1.347 177.402 176.117 -0.105 0.000 0.994 65 I CA -0.392 60.849 61.300 -0.099 0.000 1.191 65 I CB 1.572 39.498 38.000 -0.123 0.000 1.343 65 I HN 0.151 nan 8.210 nan 0.000 0.458 66 K N 5.733 126.070 120.400 -0.106 0.000 2.211 66 K HA 0.162 4.482 4.320 0.001 0.000 0.201 66 K C 0.191 176.705 176.600 -0.143 0.000 1.052 66 K CA 0.624 56.847 56.287 -0.106 0.000 0.973 66 K CB 0.344 32.789 32.500 -0.093 0.000 0.766 66 K HN 0.591 nan 8.250 nan 0.000 0.466 67 R N 0.034 120.420 120.500 -0.190 0.000 2.692 67 R HA 0.460 4.801 4.340 0.001 0.000 0.269 67 R C -1.311 174.799 176.300 -0.316 0.000 1.030 67 R CA -0.962 54.974 56.100 -0.273 0.000 0.882 67 R CB 1.480 31.577 30.300 -0.339 0.000 1.250 67 R HN -0.142 nan 8.270 nan 0.000 0.465 68 R N 0.567 120.836 120.500 -0.385 0.000 2.808 68 R HA 0.430 4.770 4.340 0.001 0.000 0.272 68 R C -1.407 174.620 176.300 -0.454 0.000 0.995 68 R CA -0.904 55.020 56.100 -0.293 0.000 0.917 68 R CB 2.055 32.254 30.300 -0.170 0.000 1.217 68 R HN 0.507 nan 8.270 nan 0.000 0.471 69 Y N 1.436 121.751 120.300 0.026 0.000 2.331 69 Y HA 0.479 5.030 4.550 0.001 0.000 0.338 69 Y C 0.217 176.155 175.900 0.064 0.000 0.992 69 Y CA -0.467 57.665 58.100 0.053 0.000 1.121 69 Y CB 1.530 40.058 38.460 0.113 0.000 1.184 69 Y HN 0.180 nan 8.280 nan 0.000 0.469 70 M N 3.037 122.732 119.600 0.159 0.000 2.327 70 M HA 0.180 4.660 4.480 0.001 0.000 0.298 70 M C 0.029 176.429 176.300 0.167 0.000 1.065 70 M CA -0.869 54.524 55.300 0.156 0.000 0.916 70 M CB 1.911 34.575 32.600 0.107 0.000 1.630 70 M HN 0.848 nan 8.290 nan 0.000 0.442 71 Y N 3.406 123.751 120.300 0.075 0.000 2.181 71 Y HA 0.069 4.619 4.550 0.001 0.000 0.288 71 Y C 0.304 176.223 175.900 0.032 0.000 1.146 71 Y CA 1.335 59.468 58.100 0.054 0.000 1.164 71 Y CB 0.247 38.734 38.460 0.046 0.000 0.982 71 Y HN 0.534 nan 8.280 nan 0.000 0.515 72 L N 2.435 123.707 121.223 0.082 0.000 2.490 72 L HA 0.110 4.450 4.340 0.001 0.000 0.274 72 L C 0.540 177.355 176.870 -0.092 0.000 1.201 72 L CA 0.525 55.327 54.840 -0.063 0.000 0.869 72 L CB 0.334 42.368 42.059 -0.041 0.000 1.123 72 L HN 0.320 nan 8.230 nan 0.000 0.484 73 T N -2.077 112.408 114.554 -0.116 0.000 2.888 73 T HA 0.207 4.558 4.350 0.001 0.000 0.288 73 T C 0.660 175.389 174.700 0.048 0.000 1.063 73 T CA -0.749 61.326 62.100 -0.042 0.000 1.010 73 T CB 1.803 70.623 68.868 -0.081 0.000 1.214 73 T HN 0.680 nan 8.240 nan 0.000 0.533 74 E N 0.269 120.556 120.200 0.145 0.000 2.077 74 E HA -0.249 4.102 4.350 0.001 0.000 0.193 74 E C 1.761 178.402 176.600 0.068 0.000 0.989 74 E CA 1.582 58.110 56.400 0.214 0.000 0.800 74 E CB -0.108 29.777 29.700 0.308 0.000 0.746 74 E HN 0.803 nan 8.360 nan 0.000 0.452 75 E N 0.383 120.600 120.200 0.029 0.000 2.038 75 E HA -0.213 4.138 4.350 0.001 0.000 0.195 75 E C 2.238 178.826 176.600 -0.020 0.000 1.000 75 E CA 1.589 57.989 56.400 0.000 0.000 0.803 75 E CB -0.163 29.529 29.700 -0.013 0.000 0.750 75 E HN 0.401 nan 8.360 nan 0.000 0.448 76 I N 0.925 121.467 120.570 -0.047 0.000 2.163 76 I HA -0.324 3.847 4.170 0.001 0.000 0.243 76 I C 2.475 178.565 176.117 -0.044 0.000 1.085 76 I CA 1.035 62.302 61.300 -0.056 0.000 1.347 76 I CB -0.235 37.700 38.000 -0.107 0.000 1.044 76 I HN 0.212 nan 8.210 nan 0.000 0.408 77 L N 0.683 121.868 121.223 -0.062 0.000 2.083 77 L HA -0.214 4.127 4.340 0.001 0.000 0.209 77 L C 2.676 179.521 176.870 -0.041 0.000 1.083 77 L CA 1.155 55.947 54.840 -0.080 0.000 0.752 77 L CB -0.731 41.249 42.059 -0.132 0.000 0.899 77 L HN 0.287 nan 8.230 nan 0.000 0.433 78 K N 1.331 121.714 120.400 -0.027 0.000 2.147 78 K HA -0.196 4.125 4.320 0.001 0.000 0.205 78 K C 1.366 177.958 176.600 -0.013 0.000 1.049 78 K CA 1.616 57.892 56.287 -0.020 0.000 0.936 78 K CB -0.009 32.485 32.500 -0.010 0.000 0.722 78 K HN 0.461 nan 8.250 nan 0.000 0.446 79 E N 0.343 120.537 120.200 -0.010 0.000 2.502 79 E HA 0.038 4.388 4.350 0.001 0.000 0.194 79 E C -0.163 176.438 176.600 0.001 0.000 1.062 79 E CA 0.019 56.417 56.400 -0.003 0.000 0.867 79 E CB 0.182 29.882 29.700 -0.000 0.000 0.888 79 E HN 0.250 nan 8.360 nan 0.000 0.510 80 N N 1.228 119.928 118.700 -0.000 0.000 2.752 80 N HA 0.084 4.825 4.740 0.001 0.000 0.260 80 N C -2.237 173.281 175.510 0.013 0.000 1.562 80 N CA -0.906 52.150 53.050 0.010 0.000 0.788 80 N CB 1.454 39.952 38.487 0.018 0.000 1.192 80 N HN 0.019 nan 8.380 nan 0.000 0.503 81 P HA -0.139 nan 4.420 nan 0.000 0.220 81 P C 0.960 178.271 177.300 0.020 0.000 1.148 81 P CA 1.274 64.378 63.100 0.007 0.000 0.803 81 P CB 0.295 31.994 31.700 -0.003 0.000 0.782 82 N N 0.454 119.166 118.700 0.021 0.000 2.244 82 N HA -0.091 4.650 4.740 0.001 0.000 0.183 82 N C 1.571 177.106 175.510 0.040 0.000 1.016 82 N CA 1.050 54.113 53.050 0.022 0.000 0.866 82 N CB -1.815 36.681 38.487 0.014 0.000 0.980 82 N HN 0.046 nan 8.380 nan 0.000 0.430 83 V N 0.494 120.447 119.914 0.065 0.000 2.515 83 V HA -0.166 3.954 4.120 0.001 0.000 0.250 83 V C 2.229 178.455 176.094 0.221 0.000 1.058 83 V CA 1.170 63.547 62.300 0.129 0.000 1.064 83 V CB -0.679 31.219 31.823 0.125 0.000 0.675 83 V HN 0.438 nan 8.190 nan 0.000 0.461 84 C N -0.711 118.690 119.300 0.167 0.000 2.500 84 C HA 0.080 4.540 4.460 0.001 0.000 0.273 84 C C 1.306 176.324 174.990 0.046 0.000 1.428 84 C CA -0.458 58.668 59.018 0.181 0.000 1.766 84 C CB -1.040 26.741 27.740 0.067 0.000 1.817 84 C HN 0.527 nan 8.230 nan 0.000 0.543 85 E N -0.485 119.736 120.200 0.034 0.000 2.342 85 E HA 0.038 4.389 4.350 0.001 0.000 0.257 85 E C 0.323 176.940 176.600 0.029 0.000 1.150 85 E CA -0.278 56.133 56.400 0.019 0.000 0.926 85 E CB 0.450 30.163 29.700 0.021 0.000 1.074 85 E HN 0.431 nan 8.360 nan 0.000 0.449 86 Y N 1.171 121.435 120.300 -0.060 0.000 2.263 86 Y HA -0.031 4.520 4.550 0.001 0.000 0.292 86 Y C 0.799 176.670 175.900 -0.048 0.000 1.130 86 Y CA 1.172 59.232 58.100 -0.066 0.000 1.179 86 Y CB 0.404 38.829 38.460 -0.059 0.000 0.998 86 Y HN 0.360 nan 8.280 nan 0.000 0.532 87 M N 0.742 120.241 119.600 -0.168 0.000 2.060 87 M HA 0.586 5.067 4.480 0.001 0.000 0.231 87 M C -1.598 174.656 176.300 -0.077 0.000 0.936 87 M CA -0.314 54.846 55.300 -0.235 0.000 0.981 87 M CB 1.055 33.519 32.600 -0.227 0.000 2.216 87 M HN 0.162 nan 8.290 nan 0.000 0.399 88 A N 3.460 126.241 122.820 -0.066 0.000 2.498 88 A HA 1.052 5.372 4.320 0.001 0.000 0.298 88 A C -2.987 174.582 177.584 -0.025 0.000 1.075 88 A CA -1.583 50.438 52.037 -0.026 0.000 0.714 88 A CB 1.227 20.223 19.000 -0.006 0.000 1.299 88 A HN 0.433 nan 8.150 nan 0.000 0.407 89 P HA 0.113 nan 4.420 nan 0.000 0.261 89 P C 0.397 177.694 177.300 -0.005 0.000 1.203 89 P CA 0.762 63.856 63.100 -0.011 0.000 0.767 89 P CB 0.639 32.335 31.700 -0.007 0.000 0.785 90 S N 1.120 116.817 115.700 -0.005 0.000 2.702 90 S HA 0.010 4.481 4.470 0.001 0.000 0.257 90 S C 1.046 175.649 174.600 0.005 0.000 0.981 90 S CA -0.309 57.894 58.200 0.005 0.000 1.414 90 S CB -0.881 62.328 63.200 0.016 0.000 1.239 90 S HN 0.223 nan 8.310 nan 0.000 0.676 91 L N 2.981 124.201 121.223 -0.005 0.000 2.079 91 L HA 0.016 4.357 4.340 0.001 0.000 0.210 91 L C 1.566 178.430 176.870 -0.010 0.000 1.081 91 L CA 2.200 57.034 54.840 -0.010 0.000 0.752 91 L CB -0.596 41.452 42.059 -0.017 0.000 0.896 91 L HN 0.151 nan 8.230 nan 0.000 0.433 92 D N -0.169 120.226 120.400 -0.007 0.000 2.117 92 D HA -0.139 4.501 4.640 0.001 0.000 0.198 92 D C 2.241 178.541 176.300 0.000 0.000 0.982 92 D CA 1.471 55.467 54.000 -0.007 0.000 0.828 92 D CB -0.292 40.505 40.800 -0.005 0.000 0.967 92 D HN 0.489 nan 8.370 nan 0.000 0.464 93 A N 1.170 123.996 122.820 0.009 0.000 1.865 93 A HA -0.226 4.094 4.320 0.001 0.000 0.217 93 A C 2.197 179.795 177.584 0.023 0.000 1.191 93 A CA 1.619 53.668 52.037 0.021 0.000 0.623 93 A CB -0.518 18.498 19.000 0.027 0.000 0.826 93 A HN 0.134 nan 8.150 nan 0.000 0.444 94 R N -0.820 119.691 120.500 0.019 0.000 2.073 94 R HA -0.130 4.211 4.340 0.001 0.000 0.234 94 R C 2.516 178.807 176.300 -0.015 0.000 1.134 94 R CA 1.456 57.565 56.100 0.014 0.000 0.952 94 R CB -0.371 29.938 30.300 0.015 0.000 0.850 94 R HN 0.564 nan 8.270 nan 0.000 0.433 95 Q N 0.756 120.543 119.800 -0.022 0.000 2.112 95 Q HA -0.202 4.139 4.340 0.001 0.000 0.206 95 Q C 1.579 177.560 176.000 -0.030 0.000 0.987 95 Q CA 1.551 57.332 55.803 -0.035 0.000 0.858 95 Q CB -0.265 28.450 28.738 -0.038 0.000 0.905 95 Q HN 0.382 nan 8.270 nan 0.000 0.420 96 D N -0.020 120.372 120.400 -0.013 0.000 2.144 96 D HA -0.114 4.527 4.640 0.001 0.000 0.199 96 D C 1.999 178.293 176.300 -0.011 0.000 0.984 96 D CA 1.060 55.059 54.000 -0.002 0.000 0.834 96 D CB -0.154 40.656 40.800 0.015 0.000 0.955 96 D HN 0.276 nan 8.370 nan 0.000 0.465 97 M N 0.139 119.725 119.600 -0.023 0.000 2.077 97 M HA -0.116 4.365 4.480 0.001 0.000 0.261 97 M C 2.374 178.531 176.300 -0.238 0.000 1.070 97 M CA 1.158 56.396 55.300 -0.103 0.000 1.125 97 M CB -0.269 32.279 32.600 -0.086 0.000 1.339 97 M HN -0.008 nan 8.290 nan 0.000 0.409 98 V N -3.405 116.400 119.914 -0.183 0.000 3.129 98 V HA 0.008 4.129 4.120 0.001 0.000 0.259 98 V C 1.975 178.016 176.094 -0.087 0.000 1.116 98 V CA 0.627 62.824 62.300 -0.173 0.000 1.127 98 V CB -0.775 30.977 31.823 -0.118 0.000 0.742 98 V HN 0.269 nan 8.190 nan 0.000 0.474 99 V N 0.216 120.099 119.914 -0.052 0.000 2.626 99 V HA -0.129 3.991 4.120 0.001 0.000 0.252 99 V C 2.519 178.611 176.094 -0.003 0.000 1.067 99 V CA 2.052 64.349 62.300 -0.006 0.000 1.081 99 V CB 0.178 31.999 31.823 -0.002 0.000 0.686 99 V HN 0.502 nan 8.190 nan 0.000 0.468 100 V N -0.542 119.355 119.914 -0.029 0.000 2.500 100 V HA -0.054 4.067 4.120 0.001 0.000 0.243 100 V C 2.384 178.455 176.094 -0.039 0.000 1.039 100 V CA 1.508 63.798 62.300 -0.016 0.000 1.053 100 V CB -0.126 31.698 31.823 0.001 0.000 0.695 100 V HN 0.536 nan 8.190 nan 0.000 0.463 101 E N 0.437 120.567 120.200 -0.118 0.000 2.152 101 E HA -0.118 4.232 4.350 0.001 0.000 0.192 101 E C 1.971 178.525 176.600 -0.078 0.000 0.983 101 E CA 1.069 57.385 56.400 -0.139 0.000 0.818 101 E CB -0.198 29.250 29.700 -0.420 0.000 0.758 101 E HN 0.317 nan 8.360 nan 0.000 0.467 102 V N 1.665 121.538 119.914 -0.068 0.000 2.237 102 V HA -0.171 3.950 4.120 0.001 0.000 0.245 102 V C -0.821 175.266 176.094 -0.012 0.000 1.046 102 V CA 2.381 64.664 62.300 -0.028 0.000 1.007 102 V CB -1.419 30.402 31.823 -0.004 0.000 0.638 102 V HN 0.319 nan 8.190 nan 0.000 0.445 103 P HA -0.142 nan 4.420 nan 0.000 0.219 103 P C 1.618 178.914 177.300 -0.006 0.000 1.150 103 P CA 1.330 64.426 63.100 -0.006 0.000 0.814 103 P CB -0.140 31.563 31.700 0.004 0.000 0.787 104 R N -0.267 120.233 120.500 -0.000 0.000 2.073 104 R HA -0.112 4.228 4.340 0.001 0.000 0.234 104 R C 2.122 178.430 176.300 0.013 0.000 1.134 104 R CA 1.184 57.290 56.100 0.010 0.000 0.952 104 R CB -0.950 29.366 30.300 0.027 0.000 0.850 104 R HN 0.080 nan 8.270 nan 0.000 0.433 105 L N 0.518 121.751 121.223 0.017 0.000 2.093 105 L HA 0.051 4.392 4.340 0.001 0.000 0.208 105 L C 2.147 179.023 176.870 0.010 0.000 1.085 105 L CA 2.097 56.952 54.840 0.025 0.000 0.755 105 L CB -0.877 41.205 42.059 0.038 0.000 0.904 105 L HN 0.301 nan 8.230 nan 0.000 0.435 106 G N -0.744 108.056 108.800 -0.000 0.000 2.440 106 G HA2 -0.344 3.616 3.960 0.001 0.000 0.218 106 G HA3 -0.344 3.616 3.960 0.001 0.000 0.218 106 G C 1.711 176.598 174.900 -0.021 0.000 1.154 106 G CA 0.901 45.993 45.100 -0.014 0.000 0.767 106 G HN 0.425 nan 8.290 nan 0.000 0.552 107 K N 0.432 120.822 120.400 -0.017 0.000 2.032 107 K HA -0.140 4.180 4.320 0.001 0.000 0.209 107 K C 2.325 178.915 176.600 -0.016 0.000 1.048 107 K CA 1.675 57.950 56.287 -0.019 0.000 0.927 107 K CB -0.257 32.234 32.500 -0.016 0.000 0.712 107 K HN 0.440 nan 8.250 nan 0.000 0.441 108 E N -0.288 119.906 120.200 -0.011 0.000 2.058 108 E HA -0.210 4.141 4.350 0.001 0.000 0.194 108 E C 1.847 178.431 176.600 -0.028 0.000 0.997 108 E CA 1.182 57.575 56.400 -0.012 0.000 0.801 108 E CB -0.127 29.572 29.700 -0.002 0.000 0.746 108 E HN 0.458 nan 8.360 nan 0.000 0.450 109 A N 1.059 123.856 122.820 -0.038 0.000 1.902 109 A HA -0.122 4.199 4.320 0.001 0.000 0.217 109 A C 2.351 179.899 177.584 -0.060 0.000 1.181 109 A CA 1.839 53.834 52.037 -0.070 0.000 0.623 109 A CB -0.702 18.247 19.000 -0.084 0.000 0.818 109 A HN 0.389 nan 8.150 nan 0.000 0.443 110 A N -0.643 122.151 122.820 -0.043 0.000 1.902 110 A HA -0.004 4.316 4.320 0.001 0.000 0.217 110 A C 2.219 179.795 177.584 -0.013 0.000 1.181 110 A CA 1.721 53.737 52.037 -0.035 0.000 0.623 110 A CB -0.972 18.009 19.000 -0.032 0.000 0.818 110 A HN 0.389 nan 8.150 nan 0.000 0.443 111 V N 0.204 120.112 119.914 -0.010 0.000 2.392 111 V HA -0.298 3.822 4.120 0.001 0.000 0.249 111 V C 2.499 178.597 176.094 0.006 0.000 1.059 111 V CA 2.411 64.713 62.300 0.003 0.000 1.051 111 V CB -0.615 31.206 31.823 -0.004 0.000 0.658 111 V HN 0.550 nan 8.190 nan 0.000 0.455 112 K N -0.159 120.234 120.400 -0.012 0.000 2.026 112 K HA -0.123 4.197 4.320 0.001 0.000 0.208 112 K C 2.318 178.917 176.600 -0.002 0.000 1.048 112 K CA 1.461 57.739 56.287 -0.016 0.000 0.929 112 K CB -0.395 32.080 32.500 -0.042 0.000 0.713 112 K HN 0.479 nan 8.250 nan 0.000 0.439 113 A N 1.449 124.262 122.820 -0.011 0.000 1.902 113 A HA -0.144 4.176 4.320 0.001 0.000 0.217 113 A C 2.108 179.745 177.584 0.089 0.000 1.181 113 A CA 1.298 53.339 52.037 0.006 0.000 0.623 113 A CB -0.583 18.393 19.000 -0.040 0.000 0.818 113 A HN 0.183 nan 8.150 nan 0.000 0.443 114 I N -0.470 120.166 120.570 0.109 0.000 2.286 114 I HA -0.263 3.907 4.170 0.001 0.000 0.248 114 I C 2.519 178.745 176.117 0.182 0.000 1.115 114 I CA 1.822 63.263 61.300 0.234 0.000 1.392 114 I CB -0.174 37.935 38.000 0.181 0.000 1.065 114 I HN 0.405 nan 8.210 nan 0.000 0.418 115 K N 1.161 121.614 120.400 0.089 0.000 2.025 115 K HA -0.255 4.066 4.320 0.001 0.000 0.207 115 K C 2.124 178.755 176.600 0.050 0.000 1.049 115 K CA 1.702 58.016 56.287 0.044 0.000 0.933 115 K CB -0.119 32.392 32.500 0.019 0.000 0.714 115 K HN 0.280 nan 8.250 nan 0.000 0.438 116 E N -0.242 119.999 120.200 0.067 0.000 2.038 116 E HA -0.246 4.105 4.350 0.001 0.000 0.195 116 E C 1.817 178.495 176.600 0.131 0.000 1.000 116 E CA 1.551 57.992 56.400 0.068 0.000 0.803 116 E CB -0.336 29.395 29.700 0.052 0.000 0.750 116 E HN 0.507 nan 8.360 nan 0.000 0.448 117 W N 0.665 121.946 121.300 -0.032 0.000 2.338 117 W HA -0.139 4.521 4.660 0.001 0.000 0.304 117 W C 1.538 178.043 176.519 -0.024 0.000 1.212 117 W CA 2.840 60.169 57.345 -0.028 0.000 1.264 117 W CB -0.571 28.875 29.460 -0.024 0.000 1.142 117 W HN 0.384 nan 8.180 nan 0.000 0.512 118 G N -0.630 108.116 108.800 -0.090 0.000 2.176 118 G HA2 -0.248 3.713 3.960 0.001 0.000 0.253 118 G HA3 -0.248 3.713 3.960 0.001 0.000 0.253 118 G C 0.398 175.040 174.900 -0.430 0.000 0.979 118 G CA 0.374 45.343 45.100 -0.219 0.000 0.641 118 G HN 0.388 nan 8.290 nan 0.000 0.530 119 Q N 0.342 119.599 119.800 -0.904 0.000 2.193 119 Q HA 0.514 4.854 4.340 0.001 0.000 0.246 119 Q C -2.376 173.226 176.000 -0.664 0.000 0.959 119 Q CA -1.850 53.348 55.803 -1.009 0.000 0.904 119 Q CB 0.727 28.395 28.738 -1.782 0.000 1.238 119 Q HN 0.184 nan 8.270 nan 0.000 0.469 120 P HA -0.037 nan 4.420 nan 0.000 0.265 120 P C 0.396 177.668 177.300 -0.046 0.000 1.193 120 P CA 0.235 63.237 63.100 -0.164 0.000 0.765 120 P CB 0.428 32.066 31.700 -0.104 0.000 0.823 121 K N 1.093 121.516 120.400 0.038 0.000 2.283 121 K HA -0.108 4.212 4.320 0.001 0.000 0.202 121 K C 1.381 178.044 176.600 0.104 0.000 1.048 121 K CA 1.647 58.014 56.287 0.134 0.000 0.948 121 K CB -0.516 32.030 32.500 0.077 0.000 0.742 121 K HN 0.393 nan 8.250 nan 0.000 0.458 122 S N 0.872 116.603 115.700 0.052 0.000 2.547 122 S HA 0.011 4.482 4.470 0.001 0.000 0.235 122 S C 1.390 176.048 174.600 0.098 0.000 0.980 122 S CA 0.266 58.490 58.200 0.040 0.000 0.941 122 S CB -0.029 63.191 63.200 0.033 0.000 0.763 122 S HN 0.243 nan 8.310 nan 0.000 0.532 123 K N 0.819 121.314 120.400 0.158 0.000 2.444 123 K HA 0.302 4.623 4.320 0.001 0.000 0.193 123 K C 0.126 176.899 176.600 0.290 0.000 1.024 123 K CA -0.020 56.406 56.287 0.232 0.000 1.077 123 K CB -0.122 32.531 32.500 0.254 0.000 0.833 123 K HN 0.510 nan 8.250 nan 0.000 0.517 124 I N 2.637 123.347 120.570 0.234 0.000 2.421 124 I HA -0.074 4.097 4.170 0.001 0.000 0.291 124 I C 1.601 177.768 176.117 0.082 0.000 1.089 124 I CA 0.109 61.485 61.300 0.127 0.000 1.354 124 I CB 0.958 38.999 38.000 0.069 0.000 1.413 124 I HN 0.109 nan 8.210 nan 0.000 0.513 125 T N 1.161 115.790 114.554 0.125 0.000 3.040 125 T HA 0.128 4.479 4.350 0.001 0.000 0.252 125 T C 0.454 175.095 174.700 -0.098 0.000 1.064 125 T CA 0.364 62.511 62.100 0.078 0.000 1.110 125 T CB -0.032 68.951 68.868 0.190 0.000 0.921 125 T HN 0.500 nan 8.240 nan 0.000 0.480 126 H N -0.115 118.988 119.070 0.054 0.000 2.768 126 H HA 0.766 5.322 4.556 0.001 0.000 0.371 126 H C -1.514 173.848 175.328 0.057 0.000 1.151 126 H CA -1.063 55.047 56.048 0.103 0.000 1.165 126 H CB 2.012 31.833 29.762 0.098 0.000 1.722 126 H HN 0.151 nan 8.280 nan 0.000 0.543 127 L N 2.849 124.205 121.223 0.222 0.000 2.439 127 L HA 0.550 4.890 4.340 0.001 0.000 0.270 127 L C -1.703 175.276 176.870 0.182 0.000 0.972 127 L CA -0.258 54.653 54.840 0.118 0.000 0.836 127 L CB 1.030 43.111 42.059 0.036 0.000 1.255 127 L HN 0.638 nan 8.230 nan 0.000 0.404 128 I N 5.589 126.216 120.570 0.095 0.000 2.354 128 I HA 0.575 4.746 4.170 0.001 0.000 0.292 128 I C -0.764 175.351 176.117 -0.004 0.000 0.989 128 I CA -0.833 60.511 61.300 0.072 0.000 1.188 128 I CB 1.885 39.877 38.000 -0.013 0.000 1.342 128 I HN 0.291 nan 8.210 nan 0.000 0.457 129 V N 5.551 125.446 119.914 -0.031 0.000 2.604 129 V HA 0.430 4.550 4.120 0.001 0.000 0.305 129 V C -0.758 175.260 176.094 -0.127 0.000 1.043 129 V CA -0.578 61.670 62.300 -0.086 0.000 0.888 129 V CB 2.050 33.806 31.823 -0.111 0.000 0.995 129 V HN 0.886 nan 8.190 nan 0.000 0.429 130 C N 3.901 123.134 119.300 -0.111 0.000 2.482 130 C HA 0.891 5.351 4.460 0.001 0.000 0.317 130 C C -0.182 174.751 174.990 -0.094 0.000 1.197 130 C CA 0.088 59.038 59.018 -0.115 0.000 1.432 130 C CB 0.971 28.657 27.740 -0.090 0.000 2.062 130 C HN 1.077 nan 8.230 nan 0.000 0.471 131 T N 2.393 116.897 114.554 -0.083 0.000 2.853 131 T HA 0.524 4.874 4.350 0.001 0.000 0.311 131 T C 0.292 174.987 174.700 -0.008 0.000 1.307 131 T CA -0.108 61.974 62.100 -0.031 0.000 1.019 131 T CB 1.712 70.591 68.868 0.018 0.000 1.264 131 T HN 0.655 nan 8.240 nan 0.000 0.497 132 T N 1.743 116.274 114.554 -0.039 0.000 3.085 132 T HA 0.270 4.620 4.350 0.001 0.000 0.264 132 T C 0.038 174.711 174.700 -0.045 0.000 1.019 132 T CA -0.118 61.948 62.100 -0.057 0.000 0.910 132 T CB 0.242 69.028 68.868 -0.138 0.000 1.059 132 T HN 0.416 nan 8.240 nan 0.000 0.542 133 S N 2.255 117.947 115.700 -0.014 0.000 2.516 133 S HA 0.621 5.091 4.470 0.001 0.000 0.268 133 S C 0.582 175.181 174.600 -0.002 0.000 1.251 133 S CA -0.711 57.471 58.200 -0.030 0.000 1.153 133 S CB 0.719 63.893 63.200 -0.043 0.000 1.009 133 S HN 0.748 nan 8.310 nan 0.000 0.479 134 G N 1.388 110.166 108.800 -0.036 0.000 2.755 134 G HA2 0.018 3.979 3.960 0.001 0.000 0.686 134 G HA3 0.018 3.979 3.960 0.001 0.000 0.686 134 G C -0.579 174.208 174.900 -0.187 0.000 1.427 134 G CA -0.446 44.607 45.100 -0.079 0.000 0.873 134 G HN 1.632 nan 8.290 nan 0.000 0.580 135 V N -2.092 117.601 119.914 -0.368 0.000 3.078 135 V HA 1.019 5.139 4.120 0.001 0.000 0.311 135 V C -0.439 175.397 176.094 -0.431 0.000 1.138 135 V CA 0.009 61.781 62.300 -0.878 0.000 1.007 135 V CB 2.262 33.536 31.823 -0.915 0.000 1.045 135 V HN 1.574 nan 8.190 nan 0.000 0.432 136 D N 1.118 121.304 120.400 -0.355 0.000 2.694 136 D HA 0.592 5.233 4.640 0.001 0.000 0.260 136 D C -1.411 174.892 176.300 0.006 0.000 1.250 136 D CA -0.420 53.525 54.000 -0.092 0.000 0.763 136 D CB 2.037 42.839 40.800 0.003 0.000 1.311 136 D HN 0.842 nan 8.370 nan 0.000 0.420 137 M N 1.944 121.538 119.600 -0.009 0.000 2.263 137 M HA 0.436 4.917 4.480 0.001 0.000 0.295 137 M C -2.242 174.023 176.300 -0.058 0.000 1.028 137 M CA -1.619 53.676 55.300 -0.008 0.000 0.921 137 M CB 1.820 34.406 32.600 -0.023 0.000 1.601 137 M HN 0.217 nan 8.290 nan 0.000 0.440 138 P HA 0.163 nan 4.420 nan 0.000 0.267 138 P C 0.175 177.512 177.300 0.062 0.000 1.201 138 P CA -0.147 62.885 63.100 -0.112 0.000 0.775 138 P CB 0.338 31.775 31.700 -0.438 0.000 0.854 139 G N 0.058 108.945 108.800 0.146 0.000 2.535 139 G HA2 0.373 4.334 3.960 0.001 0.000 0.282 139 G HA3 0.373 4.334 3.960 0.001 0.000 0.282 139 G C 0.976 175.991 174.900 0.191 0.000 1.350 139 G CA -0.138 45.114 45.100 0.253 0.000 1.039 139 G HN 0.527 nan 8.290 nan 0.000 0.509 140 A N -0.477 122.422 122.820 0.132 0.000 2.070 140 A HA -0.044 4.276 4.320 0.001 0.000 0.220 140 A C 1.978 179.564 177.584 0.004 0.000 1.159 140 A CA 2.109 54.180 52.037 0.056 0.000 0.656 140 A CB -0.452 18.550 19.000 0.002 0.000 0.800 140 A HN 0.692 nan 8.150 nan 0.000 0.453 141 D N -1.228 119.159 120.400 -0.021 0.000 2.117 141 D HA -0.238 4.402 4.640 0.001 0.000 0.198 141 D C 1.804 178.116 176.300 0.020 0.000 0.982 141 D CA 1.546 55.534 54.000 -0.020 0.000 0.828 141 D CB -0.848 39.929 40.800 -0.038 0.000 0.967 141 D HN 0.553 nan 8.370 nan 0.000 0.464 142 Y N 1.583 121.861 120.300 -0.036 0.000 2.145 142 Y HA -0.204 4.347 4.550 0.001 0.000 0.286 142 Y C 2.481 178.369 175.900 -0.021 0.000 1.145 142 Y CA 1.919 60.003 58.100 -0.027 0.000 1.148 142 Y CB -0.248 38.204 38.460 -0.013 0.000 0.981 142 Y HN -0.183 nan 8.280 nan 0.000 0.507 143 Q N 0.521 120.339 119.800 0.029 0.000 2.061 143 Q HA -0.207 4.133 4.340 0.001 0.000 0.204 143 Q C 2.478 178.398 176.000 -0.133 0.000 0.984 143 Q CA 2.013 57.780 55.803 -0.060 0.000 0.846 143 Q CB -0.833 27.940 28.738 0.058 0.000 0.902 143 Q HN 0.576 nan 8.270 nan 0.000 0.421 144 L N 0.260 121.429 121.223 -0.089 0.000 2.141 144 L HA -0.153 4.188 4.340 0.001 0.000 0.209 144 L C 2.396 179.193 176.870 -0.122 0.000 1.094 144 L CA 1.163 55.952 54.840 -0.086 0.000 0.763 144 L CB -0.474 41.550 42.059 -0.059 0.000 0.908 144 L HN 0.218 nan 8.230 nan 0.000 0.437 145 T N -0.594 113.859 114.554 -0.168 0.000 2.708 145 T HA -0.263 4.088 4.350 0.001 0.000 0.266 145 T C 1.889 176.455 174.700 -0.223 0.000 1.037 145 T CA 1.670 63.656 62.100 -0.189 0.000 1.146 145 T CB -0.083 68.660 68.868 -0.209 0.000 0.865 145 T HN 0.281 nan 8.240 nan 0.000 0.435 146 K N 0.809 121.010 120.400 -0.331 0.000 2.002 146 K HA -0.017 4.303 4.320 0.001 0.000 0.209 146 K C 2.303 178.808 176.600 -0.158 0.000 1.048 146 K CA 1.145 57.263 56.287 -0.282 0.000 0.930 146 K CB -0.365 31.901 32.500 -0.391 0.000 0.714 146 K HN 0.261 nan 8.250 nan 0.000 0.438 147 L N 0.964 122.108 121.223 -0.131 0.000 2.042 147 L HA -0.200 4.141 4.340 0.001 0.000 0.210 147 L C 2.336 179.169 176.870 -0.063 0.000 1.076 147 L CA 1.164 55.958 54.840 -0.077 0.000 0.749 147 L CB -0.297 41.727 42.059 -0.057 0.000 0.893 147 L HN 0.260 nan 8.230 nan 0.000 0.432 148 L N -0.789 120.392 121.223 -0.070 0.000 2.446 148 L HA 0.134 4.475 4.340 0.001 0.000 0.219 148 L C 1.342 178.180 176.870 -0.053 0.000 1.116 148 L CA 0.467 55.276 54.840 -0.051 0.000 0.844 148 L CB -0.385 41.647 42.059 -0.045 0.000 0.970 148 L HN 0.465 nan 8.230 nan 0.000 0.457 149 G N 1.134 109.889 108.800 -0.075 0.000 2.246 149 G HA2 -0.261 3.700 3.960 0.001 0.000 0.273 149 G HA3 -0.261 3.700 3.960 0.001 0.000 0.273 149 G C 0.192 175.043 174.900 -0.082 0.000 1.055 149 G CA -0.160 44.895 45.100 -0.074 0.000 0.851 149 G HN 0.199 nan 8.290 nan 0.000 0.500 150 L N -0.239 120.924 121.223 -0.100 0.000 2.476 150 L HA 0.331 4.671 4.340 0.001 0.000 0.264 150 L C 1.544 178.303 176.870 -0.185 0.000 1.224 150 L CA -0.761 54.009 54.840 -0.118 0.000 0.821 150 L CB 0.232 42.222 42.059 -0.114 0.000 1.101 150 L HN 0.171 nan 8.230 nan 0.000 0.488 151 R N 2.116 122.447 120.500 -0.282 0.000 2.679 151 R HA 0.039 4.380 4.340 0.001 0.000 0.268 151 R C -1.476 174.537 176.300 -0.479 0.000 1.044 151 R CA -1.260 54.538 56.100 -0.504 0.000 1.105 151 R CB -0.020 29.625 30.300 -1.091 0.000 0.989 151 R HN 0.419 nan 8.270 nan 0.000 0.447 152 P HA -0.135 nan 4.420 nan 0.000 0.222 152 P C 0.514 177.754 177.300 -0.101 0.000 1.147 152 P CA 1.475 64.486 63.100 -0.149 0.000 0.790 152 P CB -0.104 31.590 31.700 -0.010 0.000 0.780 153 Y N -1.939 118.348 120.300 -0.022 0.000 2.495 153 Y HA 0.407 4.957 4.550 0.001 0.000 0.293 153 Y C 0.818 176.683 175.900 -0.059 0.000 1.186 153 Y CA -1.339 56.740 58.100 -0.035 0.000 1.266 153 Y CB -1.226 37.216 38.460 -0.030 0.000 1.101 153 Y HN -0.314 nan 8.280 nan 0.000 0.517 154 V N 2.658 122.461 119.914 -0.185 0.000 2.763 154 V HA 0.013 4.134 4.120 0.001 0.000 0.306 154 V C 0.063 176.102 176.094 -0.091 0.000 1.059 154 V CA -0.558 61.666 62.300 -0.127 0.000 1.138 154 V CB 0.543 32.286 31.823 -0.133 0.000 0.940 154 V HN 0.466 nan 8.190 nan 0.000 0.489 155 K N 6.967 127.283 120.400 -0.140 0.000 2.285 155 K HA 0.438 4.759 4.320 0.001 0.000 0.286 155 K C -0.300 176.238 176.600 -0.103 0.000 1.072 155 K CA -0.094 56.103 56.287 -0.151 0.000 0.913 155 K CB 0.805 33.185 32.500 -0.201 0.000 1.067 155 K HN 0.636 nan 8.250 nan 0.000 0.479 156 R N 2.178 122.530 120.500 -0.246 0.000 2.540 156 R HA 0.338 4.679 4.340 0.001 0.000 0.287 156 R C -0.911 175.050 176.300 -0.565 0.000 0.980 156 R CA -0.704 55.266 56.100 -0.217 0.000 0.966 156 R CB 0.925 31.157 30.300 -0.113 0.000 1.106 156 R HN 0.474 nan 8.270 nan 0.000 0.480 157 Y N 1.767 122.057 120.300 -0.015 0.000 2.488 157 Y HA 0.251 4.802 4.550 0.001 0.000 0.330 157 Y C -0.387 175.470 175.900 -0.071 0.000 1.013 157 Y CA -0.830 57.255 58.100 -0.025 0.000 1.304 157 Y CB 1.484 39.936 38.460 -0.013 0.000 1.098 157 Y HN 0.366 nan 8.280 nan 0.000 0.498 158 M N 5.075 124.655 119.600 -0.034 0.000 2.077 158 M HA 0.444 4.925 4.480 0.001 0.000 0.348 158 M C -1.424 174.780 176.300 -0.161 0.000 1.252 158 M CA -0.466 54.737 55.300 -0.163 0.000 1.096 158 M CB 0.327 32.814 32.600 -0.189 0.000 1.568 158 M HN 0.342 nan 8.290 nan 0.000 0.456 159 M N 6.177 125.665 119.600 -0.187 0.000 2.152 159 M HA 0.293 4.773 4.480 0.001 0.000 0.354 159 M C -1.400 174.816 176.300 -0.141 0.000 1.173 159 M CA -0.260 54.978 55.300 -0.102 0.000 1.110 159 M CB -0.627 31.937 32.600 -0.059 0.000 1.366 159 M HN 0.485 nan 8.290 nan 0.000 0.415 160 Y N 1.198 121.492 120.300 -0.009 0.000 2.419 160 Y HA 0.318 4.868 4.550 0.001 0.000 0.328 160 Y C 1.101 176.981 175.900 -0.033 0.000 1.162 160 Y CA -0.342 57.744 58.100 -0.023 0.000 1.174 160 Y CB 1.146 39.599 38.460 -0.012 0.000 1.228 160 Y HN 0.682 nan 8.280 nan 0.000 0.473 161 Q N 0.724 120.630 119.800 0.177 0.000 2.453 161 Q HA -0.249 4.091 4.340 0.001 0.000 0.294 161 Q C 0.541 176.540 176.000 -0.001 0.000 1.295 161 Q CA 0.731 56.568 55.803 0.057 0.000 0.853 161 Q CB -0.652 28.117 28.738 0.052 0.000 1.193 161 Q HN 0.761 nan 8.270 nan 0.000 0.461 162 Q N -0.967 118.789 119.800 -0.072 0.000 2.061 162 Q HA 0.279 4.619 4.340 0.001 0.000 0.195 162 Q C 1.259 177.008 176.000 -0.419 0.000 0.967 162 Q CA 1.476 57.151 55.803 -0.213 0.000 0.829 162 Q CB 0.072 28.659 28.738 -0.252 0.000 0.900 162 Q HN 0.709 nan 8.270 nan 0.000 0.450 163 G N -0.572 108.018 108.800 -0.351 0.000 2.655 163 G HA2 -0.217 3.744 3.960 0.001 0.000 0.680 163 G HA3 -0.217 3.744 3.960 0.001 0.000 0.680 163 G C 0.509 175.127 174.900 -0.471 0.000 1.302 163 G CA -0.433 44.462 45.100 -0.342 0.000 0.872 163 G HN 0.269 nan 8.290 nan 0.000 0.540 164 C N 0.298 119.429 119.300 -0.281 0.000 2.437 164 C HA 0.106 4.566 4.460 0.001 0.000 0.283 164 C C 2.511 177.253 174.990 -0.413 0.000 1.424 164 C CA 1.734 60.546 59.018 -0.343 0.000 1.782 164 C CB -2.082 25.501 27.740 -0.263 0.000 1.833 164 C HN 0.648 nan 8.230 nan 0.000 0.532 165 F N 0.935 120.794 119.950 -0.152 0.000 2.780 165 F HA 0.364 4.891 4.527 0.001 0.000 0.299 165 F C 1.901 177.636 175.800 -0.109 0.000 1.146 165 F CA 0.525 58.448 58.000 -0.129 0.000 1.428 165 F CB -0.949 38.032 39.000 -0.032 0.000 1.115 165 F HN 0.017 nan 8.300 nan 0.000 0.583 166 A N 1.105 123.689 122.820 -0.393 0.000 2.235 166 A HA 0.272 4.593 4.320 0.001 0.000 0.208 166 A C 2.342 179.868 177.584 -0.096 0.000 1.172 166 A CA 0.746 52.654 52.037 -0.215 0.000 0.786 166 A CB -1.535 17.256 19.000 -0.349 0.000 0.804 166 A HN 0.497 nan 8.150 nan 0.000 0.479 167 G N 0.026 108.777 108.800 -0.082 0.000 2.422 167 G HA2 0.011 3.972 3.960 0.001 0.000 0.218 167 G HA3 0.011 3.972 3.960 0.001 0.000 0.218 167 G C 1.441 176.322 174.900 -0.030 0.000 1.146 167 G CA 1.090 46.167 45.100 -0.038 0.000 0.769 167 G HN 0.589 nan 8.290 nan 0.000 0.547 168 G N 0.316 109.108 108.800 -0.013 0.000 2.402 168 G HA2 -0.121 3.839 3.960 0.001 0.000 0.216 168 G HA3 -0.121 3.839 3.960 0.001 0.000 0.216 168 G C 1.843 176.739 174.900 -0.008 0.000 1.162 168 G CA 1.695 46.785 45.100 -0.017 0.000 0.777 168 G HN 0.370 nan 8.290 nan 0.000 0.539 169 T N 1.241 115.825 114.554 0.050 0.000 2.746 169 T HA -0.155 4.196 4.350 0.001 0.000 0.267 169 T C 2.688 177.372 174.700 -0.027 0.000 1.039 169 T CA 1.877 64.004 62.100 0.045 0.000 1.142 169 T CB -0.488 68.451 68.868 0.117 0.000 0.866 169 T HN 0.331 nan 8.240 nan 0.000 0.444 170 V N 0.253 120.141 119.914 -0.043 0.000 2.515 170 V HA -0.011 4.110 4.120 0.001 0.000 0.250 170 V C 2.280 178.320 176.094 -0.091 0.000 1.058 170 V CA 1.275 63.532 62.300 -0.072 0.000 1.064 170 V CB -1.180 30.602 31.823 -0.069 0.000 0.675 170 V HN 0.406 nan 8.190 nan 0.000 0.461 171 L N 0.125 121.299 121.223 -0.082 0.000 2.056 171 L HA -0.104 4.237 4.340 0.001 0.000 0.207 171 L C 3.009 179.812 176.870 -0.111 0.000 1.078 171 L CA 2.293 57.078 54.840 -0.093 0.000 0.749 171 L CB -0.609 41.400 42.059 -0.083 0.000 0.901 171 L HN 0.335 nan 8.230 nan 0.000 0.433 172 R N 0.336 120.769 120.500 -0.111 0.000 2.091 172 R HA -0.233 4.107 4.340 0.001 0.000 0.238 172 R C 2.296 178.509 176.300 -0.144 0.000 1.136 172 R CA 1.703 57.722 56.100 -0.135 0.000 0.959 172 R CB -0.282 29.941 30.300 -0.129 0.000 0.856 172 R HN 0.216 nan 8.270 nan 0.000 0.437 173 L N 0.502 121.640 121.223 -0.142 0.000 2.023 173 L HA 0.085 4.425 4.340 0.001 0.000 0.205 173 L C 2.323 179.050 176.870 -0.239 0.000 1.073 173 L CA 2.156 56.883 54.840 -0.188 0.000 0.745 173 L CB -0.858 41.089 42.059 -0.187 0.000 0.900 173 L HN 0.239 nan 8.230 nan 0.000 0.435 174 A N -0.326 122.365 122.820 -0.216 0.000 1.978 174 A HA -0.296 4.025 4.320 0.001 0.000 0.220 174 A C 2.444 179.907 177.584 -0.201 0.000 1.170 174 A CA 2.084 53.986 52.037 -0.226 0.000 0.636 174 A CB -0.732 18.166 19.000 -0.171 0.000 0.810 174 A HN 0.570 nan 8.150 nan 0.000 0.448 175 K N -0.467 119.837 120.400 -0.160 0.000 2.032 175 K HA -0.235 4.085 4.320 0.001 0.000 0.209 175 K C 1.365 177.880 176.600 -0.142 0.000 1.048 175 K CA 1.913 58.121 56.287 -0.132 0.000 0.927 175 K CB -0.253 32.178 32.500 -0.115 0.000 0.712 175 K HN 0.392 nan 8.250 nan 0.000 0.441 176 D N 0.815 121.120 120.400 -0.158 0.000 2.117 176 D HA -0.133 4.508 4.640 0.001 0.000 0.198 176 D C 2.071 178.265 176.300 -0.176 0.000 0.982 176 D CA 0.979 54.892 54.000 -0.145 0.000 0.828 176 D CB -0.174 40.547 40.800 -0.133 0.000 0.967 176 D HN 0.238 nan 8.370 nan 0.000 0.464 177 L N 0.782 121.847 121.223 -0.263 0.000 1.989 177 L HA -0.196 4.144 4.340 0.001 0.000 0.211 177 L C 2.617 179.276 176.870 -0.352 0.000 1.071 177 L CA 1.447 56.060 54.840 -0.378 0.000 0.749 177 L CB -0.634 41.075 42.059 -0.583 0.000 0.890 177 L HN -0.015 nan 8.230 nan 0.000 0.431 178 A N -0.081 122.568 122.820 -0.284 0.000 1.877 178 A HA -0.222 4.099 4.320 0.001 0.000 0.216 178 A C 2.157 179.669 177.584 -0.119 0.000 1.186 178 A CA 1.808 53.726 52.037 -0.197 0.000 0.620 178 A CB -0.501 18.408 19.000 -0.151 0.000 0.822 178 A HN 0.485 nan 8.150 nan 0.000 0.443 179 E N -0.909 119.229 120.200 -0.103 0.000 2.152 179 E HA -0.142 4.208 4.350 0.001 0.000 0.192 179 E C 1.369 177.941 176.600 -0.047 0.000 0.983 179 E CA 0.994 57.357 56.400 -0.061 0.000 0.818 179 E CB -0.112 29.556 29.700 -0.054 0.000 0.758 179 E HN 0.588 nan 8.360 nan 0.000 0.467 180 N N 0.462 119.126 118.700 -0.060 0.000 2.336 180 N HA -0.001 4.740 4.740 0.001 0.000 0.189 180 N C -0.862 174.642 175.510 -0.009 0.000 1.113 180 N CA 0.153 53.185 53.050 -0.030 0.000 0.858 180 N CB 0.469 38.939 38.487 -0.029 0.000 0.970 180 N HN -0.029 nan 8.380 nan 0.000 0.471 181 N N 0.788 119.478 118.700 -0.016 0.000 2.504 181 N HA 0.039 4.779 4.740 0.001 0.000 0.280 181 N C -1.297 174.232 175.510 0.032 0.000 1.052 181 N CA -0.418 52.649 53.050 0.029 0.000 0.887 181 N CB 1.876 40.407 38.487 0.074 0.000 1.323 181 N HN 0.112 nan 8.380 nan 0.000 0.509 182 K N 0.692 121.115 120.400 0.038 0.000 2.472 182 K HA 0.097 4.418 4.320 0.001 0.000 0.280 182 K C 1.041 177.676 176.600 0.059 0.000 1.028 182 K CA 1.213 57.523 56.287 0.039 0.000 1.045 182 K CB 0.123 32.644 32.500 0.034 0.000 0.902 182 K HN 0.776 nan 8.250 nan 0.000 0.478 183 G N 2.150 110.986 108.800 0.060 0.000 2.225 183 G HA2 -0.320 3.641 3.960 0.001 0.000 0.254 183 G HA3 -0.320 3.641 3.960 0.001 0.000 0.254 183 G C 0.164 175.128 174.900 0.107 0.000 0.988 183 G CA 0.156 45.307 45.100 0.084 0.000 0.625 183 G HN 0.950 nan 8.290 nan 0.000 0.527 184 A N 0.614 123.491 122.820 0.096 0.000 2.511 184 A HA 0.621 4.941 4.320 0.001 0.000 0.242 184 A C 0.637 178.257 177.584 0.061 0.000 1.069 184 A CA 0.431 52.546 52.037 0.129 0.000 0.763 184 A CB 0.259 19.280 19.000 0.034 0.000 1.001 184 A HN 0.389 nan 8.150 nan 0.000 0.498 185 R N 2.083 122.638 120.500 0.092 0.000 2.451 185 R HA 0.428 4.769 4.340 0.001 0.000 0.307 185 R C -1.557 174.705 176.300 -0.063 0.000 0.965 185 R CA -0.539 55.533 56.100 -0.047 0.000 0.865 185 R CB 1.530 31.796 30.300 -0.056 0.000 1.174 185 R HN 0.449 nan 8.270 nan 0.000 0.455 186 V N 4.557 124.382 119.914 -0.148 0.000 2.370 186 V HA 0.285 4.406 4.120 0.001 0.000 0.283 186 V C 0.057 176.053 176.094 -0.163 0.000 1.023 186 V CA -0.970 61.270 62.300 -0.099 0.000 0.857 186 V CB 1.488 33.223 31.823 -0.146 0.000 0.985 186 V HN 0.476 nan 8.190 nan 0.000 0.443 187 L N 7.235 128.391 121.223 -0.112 0.000 2.290 187 L HA 0.552 4.893 4.340 0.001 0.000 0.284 187 L C -0.273 176.546 176.870 -0.084 0.000 1.078 187 L CA 0.426 55.190 54.840 -0.127 0.000 0.815 187 L CB 1.296 43.301 42.059 -0.091 0.000 1.162 187 L HN 0.453 nan 8.230 nan 0.000 0.435 188 V N 6.256 126.110 119.914 -0.100 0.000 2.378 188 V HA 0.516 4.637 4.120 0.001 0.000 0.288 188 V C -0.480 175.571 176.094 -0.071 0.000 1.016 188 V CA -0.607 61.644 62.300 -0.080 0.000 0.840 188 V CB 1.664 33.432 31.823 -0.091 0.000 0.994 188 V HN 0.532 nan 8.190 nan 0.000 0.431 189 V N 4.099 123.978 119.914 -0.058 0.000 2.443 189 V HA 0.382 4.502 4.120 0.001 0.000 0.293 189 V C -0.281 175.785 176.094 -0.046 0.000 1.021 189 V CA -0.437 61.832 62.300 -0.052 0.000 0.848 189 V CB 1.733 33.527 31.823 -0.049 0.000 0.998 189 V HN 0.944 nan 8.190 nan 0.000 0.424 190 C N 3.483 122.765 119.300 -0.031 0.000 2.329 190 C HA 0.784 5.244 4.460 0.001 0.000 0.329 190 C C 0.569 175.562 174.990 0.004 0.000 1.275 190 C CA -0.301 58.705 59.018 -0.021 0.000 1.726 190 C CB 0.906 28.642 27.740 -0.006 0.000 2.291 190 C HN 0.869 nan 8.230 nan 0.000 0.514 191 S N 2.839 118.536 115.700 -0.006 0.000 2.677 191 S HA 0.515 4.985 4.470 0.001 0.000 0.283 191 S C -1.381 173.218 174.600 -0.001 0.000 1.159 191 S CA -0.348 57.858 58.200 0.011 0.000 1.001 191 S CB 0.542 63.741 63.200 -0.002 0.000 1.032 191 S HN 0.764 nan 8.310 nan 0.000 0.487 192 E N 2.757 122.962 120.200 0.008 0.000 2.234 192 E HA 0.526 4.877 4.350 0.001 0.000 0.266 192 E C -1.294 175.302 176.600 -0.006 0.000 0.877 192 E CA -0.661 55.729 56.400 -0.016 0.000 0.758 192 E CB 2.140 31.825 29.700 -0.025 0.000 1.170 192 E HN 0.411 nan 8.360 nan 0.000 0.415 193 V N 2.044 121.941 119.914 -0.028 0.000 2.524 193 V HA 0.147 4.268 4.120 0.001 0.000 0.297 193 V C 1.051 177.140 176.094 -0.008 0.000 1.035 193 V CA -0.645 61.648 62.300 -0.012 0.000 0.867 193 V CB 1.702 33.479 31.823 -0.077 0.000 1.004 193 V HN 0.839 nan 8.190 nan 0.000 0.426 194 T N 0.463 115.046 114.554 0.048 0.000 3.215 194 T HA 0.025 4.375 4.350 0.001 0.000 0.254 194 T C 1.676 176.453 174.700 0.128 0.000 1.149 194 T CA 0.770 62.909 62.100 0.066 0.000 1.042 194 T CB 0.132 69.089 68.868 0.148 0.000 0.966 194 T HN 0.767 nan 8.240 nan 0.000 0.534 195 A N 0.947 123.830 122.820 0.106 0.000 2.024 195 A HA 0.043 4.363 4.320 0.001 0.000 0.220 195 A C 2.423 180.063 177.584 0.093 0.000 1.164 195 A CA 1.248 53.359 52.037 0.124 0.000 0.643 195 A CB -0.933 18.114 19.000 0.078 0.000 0.806 195 A HN 0.465 nan 8.150 nan 0.000 0.451 196 V N -1.355 118.580 119.914 0.034 0.000 2.871 196 V HA -0.061 4.060 4.120 0.001 0.000 0.256 196 V C 2.256 178.365 176.094 0.025 0.000 1.082 196 V CA 2.476 64.783 62.300 0.012 0.000 1.105 196 V CB 0.107 31.911 31.823 -0.031 0.000 0.713 196 V HN 0.612 nan 8.190 nan 0.000 0.473 197 T N -1.388 113.192 114.554 0.044 0.000 2.969 197 T HA 0.194 4.544 4.350 0.001 0.000 0.250 197 T C 0.371 175.148 174.700 0.128 0.000 1.021 197 T CA -0.474 61.648 62.100 0.037 0.000 1.003 197 T CB -0.227 68.594 68.868 -0.077 0.000 1.040 197 T HN 0.357 nan 8.240 nan 0.000 0.492 198 F N 4.941 124.939 119.950 0.080 0.000 2.629 198 F HA 0.321 4.849 4.527 0.001 0.000 0.377 198 F C 0.546 176.417 175.800 0.118 0.000 1.101 198 F CA 0.100 58.188 58.000 0.146 0.000 1.301 198 F CB 0.388 39.493 39.000 0.175 0.000 1.062 198 F HN 0.237 nan 8.300 nan 0.000 0.583 199 R N 3.937 124.210 120.500 -0.378 0.000 2.712 199 R HA 0.586 4.926 4.340 0.001 0.000 0.272 199 R C -0.579 175.566 176.300 -0.259 0.000 1.032 199 R CA -0.856 55.146 56.100 -0.164 0.000 0.874 199 R CB 0.324 30.567 30.300 -0.094 0.000 1.256 199 R HN 0.822 nan 8.270 nan 0.000 0.468 200 G N 0.983 109.710 108.800 -0.122 0.000 2.667 200 G HA2 0.392 4.352 3.960 0.001 0.000 0.250 200 G HA3 0.392 4.352 3.960 0.001 0.000 0.250 200 G C -2.229 172.646 174.900 -0.041 0.000 1.212 200 G CA -1.026 43.951 45.100 -0.205 0.000 0.874 200 G HN 0.507 nan 8.290 nan 0.000 0.561 201 P HA 0.329 nan 4.420 nan 0.000 0.282 201 P C -0.780 176.411 177.300 -0.182 0.000 1.249 201 P CA -0.348 62.640 63.100 -0.187 0.000 0.806 201 P CB 1.900 33.330 31.700 -0.450 0.000 0.984 202 S N 0.898 116.465 115.700 -0.223 0.000 2.575 202 S HA 0.330 4.800 4.470 0.001 0.000 0.278 202 S C 0.437 174.951 174.600 -0.144 0.000 1.139 202 S CA -0.626 57.406 58.200 -0.281 0.000 0.954 202 S CB 0.604 63.391 63.200 -0.689 0.000 1.054 202 S HN 0.415 nan 8.310 nan 0.000 0.483 203 D N 2.618 122.959 120.400 -0.098 0.000 2.371 203 D HA -0.049 4.591 4.640 0.001 0.000 0.221 203 D C 1.370 177.608 176.300 -0.105 0.000 0.986 203 D CA 1.163 55.127 54.000 -0.061 0.000 0.899 203 D CB -0.419 40.358 40.800 -0.037 0.000 0.902 203 D HN 0.538 nan 8.370 nan 0.000 0.530 204 T N -3.879 110.551 114.554 -0.206 0.000 3.105 204 T HA 0.165 4.515 4.350 0.001 0.000 0.253 204 T C -0.066 174.300 174.700 -0.556 0.000 1.047 204 T CA -0.415 61.475 62.100 -0.351 0.000 0.944 204 T CB -0.542 68.083 68.868 -0.406 0.000 1.016 204 T HN 0.236 nan 8.240 nan 0.000 0.544 205 H N 0.455 119.462 119.070 -0.105 0.000 2.511 205 H HA 0.467 5.023 4.556 0.001 0.000 0.228 205 H C 0.916 176.249 175.328 0.009 0.000 1.424 205 H CA -0.502 55.519 56.048 -0.046 0.000 1.321 205 H CB 0.253 29.951 29.762 -0.107 0.000 1.720 205 H HN 0.064 nan 8.280 nan 0.000 0.512 206 L N 0.382 121.662 121.223 0.095 0.000 2.083 206 L HA -0.175 4.165 4.340 0.001 0.000 0.209 206 L C 2.079 179.038 176.870 0.148 0.000 1.083 206 L CA 1.321 56.228 54.840 0.112 0.000 0.752 206 L CB -0.177 41.927 42.059 0.074 0.000 0.899 206 L HN 0.587 nan 8.230 nan 0.000 0.433 207 D N -0.709 119.769 120.400 0.132 0.000 2.116 207 D HA -0.253 4.388 4.640 0.001 0.000 0.193 207 D C 2.146 178.572 176.300 0.209 0.000 0.998 207 D CA 1.741 55.810 54.000 0.115 0.000 0.836 207 D CB -0.613 40.200 40.800 0.022 0.000 0.951 207 D HN 0.175 nan 8.370 nan 0.000 0.449 208 S N -0.434 115.408 115.700 0.238 0.000 2.365 208 S HA -0.173 4.298 4.470 0.001 0.000 0.225 208 S C 1.928 176.729 174.600 0.335 0.000 1.039 208 S CA 1.091 59.494 58.200 0.339 0.000 1.033 208 S CB -0.586 62.829 63.200 0.359 0.000 0.887 208 S HN 0.260 nan 8.310 nan 0.000 0.447 209 L N 1.690 123.061 121.223 0.247 0.000 2.079 209 L HA -0.037 4.303 4.340 0.001 0.000 0.210 209 L C 2.354 179.388 176.870 0.274 0.000 1.081 209 L CA 1.566 56.532 54.840 0.210 0.000 0.752 209 L CB -0.842 41.343 42.059 0.209 0.000 0.896 209 L HN 0.233 nan 8.230 nan 0.000 0.433 210 V N -0.075 119.995 119.914 0.261 0.000 2.324 210 V HA -0.301 3.819 4.120 0.001 0.000 0.250 210 V C 2.590 178.726 176.094 0.071 0.000 1.060 210 V CA 1.917 64.329 62.300 0.188 0.000 1.042 210 V CB -1.577 30.374 31.823 0.214 0.000 0.650 210 V HN 0.658 nan 8.190 nan 0.000 0.450 211 G N -1.034 107.852 108.800 0.143 0.000 2.442 211 G HA2 -0.259 3.702 3.960 0.001 0.000 0.219 211 G HA3 -0.259 3.702 3.960 0.001 0.000 0.219 211 G C 1.432 176.304 174.900 -0.048 0.000 1.141 211 G CA 0.589 45.544 45.100 -0.240 0.000 0.763 211 G HN 0.490 nan 8.290 nan 0.000 0.554 212 Q N 0.304 120.155 119.800 0.085 0.000 2.297 212 Q HA 0.118 4.458 4.340 0.001 0.000 0.204 212 Q C 2.730 178.848 176.000 0.196 0.000 0.962 212 Q CA 1.124 56.965 55.803 0.063 0.000 0.879 212 Q CB -0.383 28.215 28.738 -0.232 0.000 0.947 212 Q HN 0.501 nan 8.270 nan 0.000 0.462 213 A N -0.098 122.829 122.820 0.178 0.000 2.021 213 A HA 0.049 4.369 4.320 0.001 0.000 0.216 213 A C 1.975 179.465 177.584 -0.156 0.000 1.163 213 A CA 0.569 52.576 52.037 -0.050 0.000 0.676 213 A CB -0.086 18.802 19.000 -0.187 0.000 0.818 213 A HN 0.285 nan 8.150 nan 0.000 0.453 214 L N -2.220 118.865 121.223 -0.230 0.000 2.425 214 L HA 0.279 4.619 4.340 0.001 0.000 0.215 214 L C -0.119 176.599 176.870 -0.252 0.000 1.065 214 L CA -0.304 54.349 54.840 -0.313 0.000 0.842 214 L CB -0.116 41.646 42.059 -0.494 0.000 1.033 214 L HN 0.177 nan 8.230 nan 0.000 0.474 215 F N 0.913 120.800 119.950 -0.104 0.000 2.443 215 F HA 0.523 5.050 4.527 0.001 0.000 0.353 215 F C 0.939 176.709 175.800 -0.050 0.000 1.101 215 F CA -0.598 57.350 58.000 -0.087 0.000 1.226 215 F CB 0.730 39.659 39.000 -0.118 0.000 1.140 215 F HN -0.180 nan 8.300 nan 0.000 0.557 216 G N 1.501 110.410 108.800 0.181 0.000 2.680 216 G HA2 0.540 4.501 3.960 0.001 0.000 0.290 216 G HA3 0.540 4.501 3.960 0.001 0.000 0.290 216 G C -1.841 173.123 174.900 0.107 0.000 1.355 216 G CA -0.854 44.311 45.100 0.108 0.000 0.903 216 G HN 0.370 nan 8.290 nan 0.000 0.474 217 D N -0.901 119.576 120.400 0.128 0.000 2.217 217 D HA 0.735 5.375 4.640 0.001 0.000 0.248 217 D C 0.478 176.835 176.300 0.096 0.000 1.008 217 D CA 0.336 54.404 54.000 0.113 0.000 0.914 217 D CB 1.828 42.718 40.800 0.149 0.000 1.182 217 D HN 0.857 nan 8.370 nan 0.000 0.451 218 G N -1.241 107.600 108.800 0.068 0.000 2.338 218 G HA2 0.609 4.570 3.960 0.001 0.000 0.295 218 G HA3 0.609 4.570 3.960 0.001 0.000 0.295 218 G C -1.964 173.036 174.900 0.166 0.000 1.461 218 G CA -0.338 44.828 45.100 0.109 0.000 0.817 218 G HN 0.589 nan 8.290 nan 0.000 0.556 219 A N -0.928 122.040 122.820 0.247 0.000 2.475 219 A HA 1.093 5.413 4.320 0.001 0.000 0.301 219 A C -0.179 177.462 177.584 0.096 0.000 1.059 219 A CA 0.111 52.241 52.037 0.155 0.000 0.710 219 A CB 1.751 20.782 19.000 0.053 0.000 1.288 219 A HN 2.514 nan 8.150 nan 0.000 0.408 220 A N 0.293 123.124 122.820 0.018 0.000 2.449 220 A HA 0.913 5.233 4.320 0.001 0.000 0.302 220 A C -0.376 177.147 177.584 -0.101 0.000 1.048 220 A CA 0.075 52.016 52.037 -0.161 0.000 0.708 220 A CB 1.433 20.329 19.000 -0.173 0.000 1.274 220 A HN 2.460 nan 8.150 nan 0.000 0.410 221 A N 1.696 124.438 122.820 -0.130 0.000 2.386 221 A HA 0.850 5.171 4.320 0.001 0.000 0.311 221 A C -0.926 176.596 177.584 -0.103 0.000 1.068 221 A CA -0.443 51.535 52.037 -0.098 0.000 0.743 221 A CB 0.915 19.864 19.000 -0.085 0.000 1.258 221 A HN 0.906 nan 8.150 nan 0.000 0.429 222 L N 1.771 122.932 121.223 -0.103 0.000 2.309 222 L HA 0.631 4.972 4.340 0.001 0.000 0.261 222 L C -0.960 175.806 176.870 -0.174 0.000 1.021 222 L CA -0.953 53.818 54.840 -0.114 0.000 0.823 222 L CB 1.813 43.813 42.059 -0.098 0.000 1.366 222 L HN 0.446 nan 8.230 nan 0.000 0.423 223 I N 2.070 122.500 120.570 -0.232 0.000 2.406 223 I HA 0.482 4.653 4.170 0.001 0.000 0.290 223 I C -0.395 175.529 176.117 -0.323 0.000 0.999 223 I CA -0.528 60.524 61.300 -0.413 0.000 1.124 223 I CB 1.943 39.475 38.000 -0.781 0.000 1.289 223 I HN 0.176 nan 8.210 nan 0.000 0.441 224 V N 4.877 124.619 119.914 -0.287 0.000 2.656 224 V HA 0.953 5.073 4.120 0.001 0.000 0.307 224 V C 0.225 176.206 176.094 -0.190 0.000 1.051 224 V CA -0.407 61.778 62.300 -0.193 0.000 0.893 224 V CB 2.028 33.761 31.823 -0.151 0.000 0.999 224 V HN 0.969 nan 8.190 nan 0.000 0.426 225 G N 2.085 110.808 108.800 -0.128 0.000 2.673 225 G HA2 0.579 4.539 3.960 0.001 0.000 0.292 225 G HA3 0.579 4.539 3.960 0.001 0.000 0.292 225 G C -1.107 173.768 174.900 -0.043 0.000 1.450 225 G CA -0.463 44.586 45.100 -0.085 0.000 0.837 225 G HN 0.585 nan 8.290 nan 0.000 0.505 226 S N 0.107 115.789 115.700 -0.029 0.000 2.693 226 S HA 0.513 4.983 4.470 0.001 0.000 0.276 226 S C -0.432 174.176 174.600 0.013 0.000 1.192 226 S CA -0.300 57.895 58.200 -0.009 0.000 0.994 226 S CB 0.873 64.064 63.200 -0.015 0.000 1.012 226 S HN 0.714 nan 8.310 nan 0.000 0.550 227 D N 1.125 121.535 120.400 0.017 0.000 2.812 227 D HA -0.095 4.546 4.640 0.001 0.000 0.237 227 D C -2.466 173.857 176.300 0.038 0.000 1.162 227 D CA 0.178 54.193 54.000 0.025 0.000 0.740 227 D CB -1.536 39.279 40.800 0.025 0.000 1.000 227 D HN 0.268 nan 8.370 nan 0.000 0.416 228 P HA 0.059 nan 4.420 nan 0.000 0.268 228 P C 0.243 177.573 177.300 0.050 0.000 1.205 228 P CA -0.376 62.759 63.100 0.059 0.000 0.771 228 P CB 0.799 32.529 31.700 0.049 0.000 0.858 229 V N 5.572 125.522 119.914 0.059 0.000 2.405 229 V HA 0.107 4.228 4.120 0.001 0.000 0.264 229 V C -1.872 174.234 176.094 0.020 0.000 1.048 229 V CA -1.474 60.846 62.300 0.034 0.000 0.966 229 V CB -0.012 31.828 31.823 0.029 0.000 1.015 229 V HN 0.541 nan 8.190 nan 0.000 0.477 230 P HA 0.014 nan 4.420 nan 0.000 0.261 230 P C 0.553 177.851 177.300 -0.003 0.000 1.173 230 P CA 0.472 63.574 63.100 0.003 0.000 0.760 230 P CB 0.121 31.821 31.700 0.000 0.000 0.783 231 E N 0.584 120.780 120.200 -0.006 0.000 3.065 231 E HA -0.267 4.084 4.350 0.001 0.000 0.277 231 E C 0.506 177.095 176.600 -0.018 0.000 1.008 231 E CA 0.465 56.857 56.400 -0.013 0.000 0.864 231 E CB -1.607 28.084 29.700 -0.016 0.000 1.439 231 E HN 0.377 nan 8.360 nan 0.000 0.445 232 I N -0.087 120.473 120.570 -0.016 0.000 3.443 232 I HA 0.096 4.267 4.170 0.001 0.000 0.277 232 I C 0.848 176.950 176.117 -0.025 0.000 1.169 232 I CA 0.572 61.850 61.300 -0.036 0.000 1.419 232 I CB 0.396 38.369 38.000 -0.045 0.000 1.331 232 I HN -0.003 nan 8.210 nan 0.000 0.458 233 E N 1.401 121.613 120.200 0.020 0.000 2.222 233 E HA 0.351 4.702 4.350 0.001 0.000 0.272 233 E C -0.324 176.312 176.600 0.060 0.000 0.982 233 E CA -0.641 55.811 56.400 0.086 0.000 0.842 233 E CB 1.643 31.444 29.700 0.169 0.000 1.144 233 E HN -0.078 nan 8.360 nan 0.000 0.397 234 K N 3.262 123.705 120.400 0.072 0.000 2.575 234 K HA 0.321 4.641 4.320 0.001 0.000 0.236 234 K C -2.745 173.853 176.600 -0.002 0.000 0.976 234 K CA -2.088 54.210 56.287 0.018 0.000 0.985 234 K CB 1.064 33.566 32.500 0.003 0.000 1.198 234 K HN 0.141 nan 8.250 nan 0.000 0.464 235 P HA -0.042 nan 4.420 nan 0.000 0.264 235 P C -0.130 177.101 177.300 -0.115 0.000 1.179 235 P CA 0.302 63.375 63.100 -0.046 0.000 0.763 235 P CB 0.624 32.298 31.700 -0.044 0.000 0.806 236 I N 0.490 120.967 120.570 -0.155 0.000 3.673 236 I HA 0.203 4.373 4.170 0.001 0.000 0.281 236 I C 0.136 175.879 176.117 -0.623 0.000 1.182 236 I CA 0.519 61.598 61.300 -0.368 0.000 1.391 236 I CB 0.214 38.035 38.000 -0.299 0.000 1.383 236 I HN 0.171 nan 8.210 nan 0.000 0.456 237 F N 0.406 120.340 119.950 -0.027 0.000 2.631 237 F HA 0.455 4.983 4.527 0.001 0.000 0.308 237 F C -0.494 175.307 175.800 0.000 0.000 1.097 237 F CA -0.935 57.066 58.000 0.002 0.000 0.952 237 F CB 1.604 40.632 39.000 0.047 0.000 1.307 237 F HN -0.222 nan 8.300 nan 0.000 0.450 238 E N 2.054 122.385 120.200 0.218 0.000 2.212 238 E HA 0.570 4.921 4.350 0.001 0.000 0.268 238 E C -1.052 175.621 176.600 0.121 0.000 0.902 238 E CA -0.914 55.554 56.400 0.114 0.000 0.779 238 E CB 2.504 32.238 29.700 0.057 0.000 1.172 238 E HN 0.472 nan 8.360 nan 0.000 0.409 239 M N 2.112 121.757 119.600 0.076 0.000 2.318 239 M HA 0.220 4.700 4.480 0.001 0.000 0.347 239 M C 0.277 176.630 176.300 0.087 0.000 1.175 239 M CA -0.264 55.073 55.300 0.061 0.000 1.075 239 M CB 1.633 34.237 32.600 0.007 0.000 1.614 239 M HN 0.379 nan 8.290 nan 0.000 0.456 240 V N 1.544 121.536 119.914 0.130 0.000 3.219 240 V HA 0.227 4.347 4.120 0.001 0.000 0.240 240 V C -0.668 175.547 176.094 0.203 0.000 1.222 240 V CA 0.283 62.691 62.300 0.180 0.000 1.181 240 V CB 0.714 32.714 31.823 0.295 0.000 0.941 240 V HN 0.902 nan 8.190 nan 0.000 0.471 241 W N 0.193 121.447 121.300 -0.078 0.000 3.571 241 W HA 0.541 5.201 4.660 0.001 0.000 0.294 241 W C -0.914 175.515 176.519 -0.151 0.000 1.257 241 W CA -0.003 57.269 57.345 -0.121 0.000 1.206 241 W CB 1.444 30.797 29.460 -0.178 0.000 1.325 241 W HN 0.044 nan 8.180 nan 0.000 0.546 242 T N 1.613 115.718 114.554 -0.749 0.000 2.896 242 T HA 0.939 5.289 4.350 0.001 0.000 0.297 242 T C -0.942 173.025 174.700 -1.221 0.000 1.108 242 T CA -0.378 61.303 62.100 -0.697 0.000 1.004 242 T CB 1.740 70.375 68.868 -0.389 0.000 1.159 242 T HN 1.347 nan 8.240 nan 0.000 0.499 243 A N 0.916 123.301 122.820 -0.726 0.000 2.606 243 A HA 0.817 5.137 4.320 0.001 0.000 0.293 243 A C -1.397 176.046 177.584 -0.234 0.000 1.082 243 A CA -0.855 50.861 52.037 -0.534 0.000 0.685 243 A CB 2.028 20.776 19.000 -0.419 0.000 1.284 243 A HN 1.007 nan 8.150 nan 0.000 0.408 244 Q N 0.346 120.042 119.800 -0.174 0.000 2.331 244 Q HA 0.680 5.020 4.340 0.001 0.000 0.272 244 Q C -1.368 174.574 176.000 -0.096 0.000 1.062 244 Q CA -0.313 55.412 55.803 -0.129 0.000 0.806 244 Q CB 2.373 31.018 28.738 -0.154 0.000 1.312 244 Q HN 0.914 nan 8.270 nan 0.000 0.431 245 T N 2.665 117.172 114.554 -0.077 0.000 2.816 245 T HA 0.620 4.970 4.350 0.001 0.000 0.299 245 T C -1.410 173.250 174.700 -0.067 0.000 1.230 245 T CA -0.463 61.606 62.100 -0.051 0.000 1.007 245 T CB 1.118 69.986 68.868 0.001 0.000 1.289 245 T HN 0.540 nan 8.240 nan 0.000 0.508 246 I N 2.688 123.231 120.570 -0.046 0.000 2.362 246 I HA 0.575 4.745 4.170 0.001 0.000 0.289 246 I C 0.646 176.756 176.117 -0.012 0.000 0.994 246 I CA -0.882 60.394 61.300 -0.040 0.000 1.158 246 I CB 1.512 39.491 38.000 -0.036 0.000 1.315 246 I HN 0.771 nan 8.210 nan 0.000 0.451 247 A N 9.166 131.985 122.820 -0.002 0.000 2.462 247 A HA 0.467 4.788 4.320 0.001 0.000 0.243 247 A C -2.256 175.330 177.584 0.003 0.000 1.076 247 A CA -0.992 51.047 52.037 0.004 0.000 0.773 247 A CB -0.452 18.551 19.000 0.005 0.000 1.010 247 A HN 0.434 nan 8.150 nan 0.000 0.493 248 P HA 0.130 nan 4.420 nan 0.000 0.272 248 P C -0.696 176.606 177.300 0.003 0.000 1.230 248 P CA 0.108 63.210 63.100 0.003 0.000 0.788 248 P CB 0.341 32.044 31.700 0.004 0.000 0.949 249 D N -0.382 120.020 120.400 0.004 0.000 2.772 249 D HA -0.126 4.515 4.640 0.001 0.000 0.233 249 D C 0.298 176.601 176.300 0.004 0.000 1.143 249 D CA 1.535 55.537 54.000 0.003 0.000 0.700 249 D CB -1.924 38.876 40.800 0.001 0.000 1.076 249 D HN 0.556 nan 8.370 nan 0.000 0.430 250 S N -1.692 114.012 115.700 0.008 0.000 2.846 250 S HA 0.124 4.595 4.470 0.001 0.000 0.249 250 S C 0.310 174.922 174.600 0.019 0.000 1.028 250 S CA -0.587 57.621 58.200 0.013 0.000 1.043 250 S CB 0.986 64.195 63.200 0.015 0.000 0.990 250 S HN 0.276 nan 8.310 nan 0.000 0.564 251 E N 1.502 121.713 120.200 0.017 0.000 2.417 251 E HA 0.371 4.721 4.350 0.001 0.000 0.261 251 E C 1.178 177.793 176.600 0.024 0.000 1.000 251 E CA 0.989 57.402 56.400 0.022 0.000 0.919 251 E CB -0.277 29.434 29.700 0.018 0.000 0.955 251 E HN 0.644 nan 8.360 nan 0.000 0.455 252 G N 3.040 111.861 108.800 0.035 0.000 2.148 252 G HA2 -0.386 3.575 3.960 0.001 0.000 0.254 252 G HA3 -0.386 3.575 3.960 0.001 0.000 0.254 252 G C 0.886 175.803 174.900 0.028 0.000 0.981 252 G CA 0.581 45.701 45.100 0.034 0.000 0.670 252 G HN 0.778 nan 8.290 nan 0.000 0.528 253 A N -0.714 122.127 122.820 0.034 0.000 1.908 253 A HA 0.399 4.719 4.320 0.001 0.000 0.218 253 A C 1.177 178.782 177.584 0.035 0.000 1.181 253 A CA 1.659 53.715 52.037 0.032 0.000 0.627 253 A CB -0.028 18.997 19.000 0.041 0.000 0.818 253 A HN 1.060 nan 8.150 nan 0.000 0.445 254 I N 0.102 120.709 120.570 0.062 0.000 2.500 254 I HA 0.336 4.506 4.170 0.001 0.000 0.286 254 I C -1.987 174.176 176.117 0.075 0.000 1.063 254 I CA -0.636 60.708 61.300 0.073 0.000 1.062 254 I CB 2.170 40.282 38.000 0.187 0.000 1.223 254 I HN 0.142 nan 8.210 nan 0.000 0.435 255 D N 4.036 124.446 120.400 0.017 0.000 2.527 255 D HA 0.767 5.407 4.640 0.001 0.000 0.233 255 D C -0.330 175.916 176.300 -0.090 0.000 1.063 255 D CA -0.542 53.444 54.000 -0.024 0.000 0.880 255 D CB 2.415 43.180 40.800 -0.058 0.000 1.457 255 D HN 0.652 nan 8.370 nan 0.000 0.475 256 G N 0.415 109.106 108.800 -0.181 0.000 2.741 256 G HA2 0.459 4.420 3.960 0.001 0.000 0.293 256 G HA3 0.459 4.420 3.960 0.001 0.000 0.293 256 G C -1.495 173.292 174.900 -0.188 0.000 1.457 256 G CA -0.586 44.420 45.100 -0.156 0.000 1.098 256 G HN 0.368 nan 8.290 nan 0.000 0.536 257 H N 1.676 120.800 119.070 0.089 0.000 2.495 257 H HA 0.422 4.978 4.556 0.001 0.000 0.348 257 H C -0.784 174.559 175.328 0.026 0.000 1.113 257 H CA -0.852 55.239 56.048 0.071 0.000 1.195 257 H CB 2.525 32.350 29.762 0.104 0.000 1.521 257 H HN 0.411 nan 8.280 nan 0.000 0.509 258 L N 4.594 125.897 121.223 0.133 0.000 2.259 258 L HA 0.293 4.633 4.340 0.001 0.000 0.288 258 L C -0.163 176.732 176.870 0.041 0.000 1.051 258 L CA -0.219 54.651 54.840 0.051 0.000 0.824 258 L CB -0.238 41.828 42.059 0.011 0.000 1.206 258 L HN 0.440 nan 8.230 nan 0.000 0.429 259 R N 2.879 123.396 120.500 0.029 0.000 3.055 259 R HA 0.367 4.708 4.340 0.001 0.000 0.231 259 R C 0.690 176.986 176.300 -0.007 0.000 1.443 259 R CA -0.721 55.387 56.100 0.013 0.000 1.063 259 R CB 0.344 30.656 30.300 0.020 0.000 1.514 259 R HN 0.525 nan 8.270 nan 0.000 0.510 260 E N 0.711 120.904 120.200 -0.011 0.000 2.268 260 E HA -0.067 4.283 4.350 0.001 0.000 0.195 260 E C 0.934 177.522 176.600 -0.020 0.000 0.995 260 E CA 1.310 57.701 56.400 -0.015 0.000 0.836 260 E CB 0.106 29.797 29.700 -0.014 0.000 0.763 260 E HN 0.549 nan 8.360 nan 0.000 0.491 261 A N 0.811 123.613 122.820 -0.031 0.000 2.337 261 A HA 0.429 4.749 4.320 0.001 0.000 0.227 261 A C 0.909 178.465 177.584 -0.046 0.000 1.259 261 A CA 0.599 52.606 52.037 -0.050 0.000 0.870 261 A CB -0.243 18.701 19.000 -0.093 0.000 0.927 261 A HN 0.260 nan 8.150 nan 0.000 0.497 262 G N -1.011 107.774 108.800 -0.026 0.000 2.587 262 G HA2 0.044 4.004 3.960 0.001 0.000 0.212 262 G HA3 0.044 4.004 3.960 0.001 0.000 0.212 262 G C -0.531 174.357 174.900 -0.021 0.000 1.327 262 G CA -0.247 44.841 45.100 -0.019 0.000 0.898 262 G HN 1.180 nan 8.290 nan 0.000 0.551 263 L N 1.632 122.842 121.223 -0.022 0.000 2.281 263 L HA 0.676 5.017 4.340 0.001 0.000 0.285 263 L C 1.292 178.140 176.870 -0.037 0.000 1.074 263 L CA 0.612 55.438 54.840 -0.023 0.000 0.817 263 L CB 0.772 42.806 42.059 -0.042 0.000 1.168 263 L HN 1.252 nan 8.230 nan 0.000 0.434 264 T N 1.930 116.453 114.554 -0.051 0.000 2.934 264 T HA 0.551 4.901 4.350 0.001 0.000 0.283 264 T C -0.499 174.094 174.700 -0.179 0.000 1.005 264 T CA -0.546 61.470 62.100 -0.140 0.000 1.041 264 T CB 1.197 69.961 68.868 -0.175 0.000 1.042 264 T HN 0.406 nan 8.240 nan 0.000 0.505 265 F N 1.878 121.599 119.950 -0.383 0.000 2.507 265 F HA 0.623 5.150 4.527 0.001 0.000 0.325 265 F C -1.041 174.530 175.800 -0.381 0.000 1.116 265 F CA -0.946 56.902 58.000 -0.255 0.000 0.930 265 F CB 1.369 40.396 39.000 0.044 0.000 1.146 265 F HN 0.828 nan 8.300 nan 0.000 0.447 266 H N 5.242 123.955 119.070 -0.596 0.000 2.768 266 H HA 0.670 5.227 4.556 0.001 0.000 0.371 266 H C -1.295 173.683 175.328 -0.584 0.000 1.151 266 H CA -0.956 54.807 56.048 -0.475 0.000 1.165 266 H CB 2.186 31.840 29.762 -0.179 0.000 1.722 266 H HN 0.596 nan 8.280 nan 0.000 0.543 267 L N 3.397 124.463 121.223 -0.262 0.000 2.377 267 L HA 0.296 4.637 4.340 0.001 0.000 0.270 267 L C -0.074 176.769 176.870 -0.044 0.000 0.991 267 L CA -0.236 54.508 54.840 -0.161 0.000 0.851 267 L CB 1.369 43.343 42.059 -0.142 0.000 1.218 267 L HN 0.613 nan 8.230 nan 0.000 0.420 268 L N 1.801 123.012 121.223 -0.021 0.000 2.693 268 L HA 0.349 4.689 4.340 0.001 0.000 0.235 268 L C 0.390 177.258 176.870 -0.002 0.000 1.127 268 L CA 0.180 55.015 54.840 -0.007 0.000 0.914 268 L CB 0.101 42.155 42.059 -0.008 0.000 1.193 268 L HN 0.519 nan 8.230 nan 0.000 0.502 269 K N -0.226 120.175 120.400 0.001 0.000 2.495 269 K HA 0.242 4.562 4.320 0.001 0.000 0.268 269 K C -1.274 175.329 176.600 0.004 0.000 1.008 269 K CA -0.951 55.338 56.287 0.003 0.000 0.882 269 K CB 2.202 34.705 32.500 0.005 0.000 1.443 269 K HN -0.303 nan 8.250 nan 0.000 0.447 270 D N 1.882 122.281 120.400 -0.002 0.000 2.383 270 D HA 0.060 4.700 4.640 0.001 0.000 0.245 270 D C 0.733 177.025 176.300 -0.013 0.000 1.263 270 D CA 0.067 54.063 54.000 -0.007 0.000 0.936 270 D CB 0.601 41.393 40.800 -0.013 0.000 1.053 270 D HN 0.246 nan 8.370 nan 0.000 0.507 271 V N 5.807 125.720 119.914 -0.003 0.000 2.295 271 V HA -0.131 3.989 4.120 0.001 0.000 0.246 271 V C -0.686 175.368 176.094 -0.065 0.000 1.049 271 V CA 1.389 63.683 62.300 -0.011 0.000 1.024 271 V CB -1.165 30.681 31.823 0.038 0.000 0.648 271 V HN 0.519 nan 8.190 nan 0.000 0.447 272 P HA -0.153 nan 4.420 nan 0.000 0.216 272 P C 1.667 178.903 177.300 -0.105 0.000 1.153 272 P CA 2.015 65.054 63.100 -0.102 0.000 0.858 272 P CB -0.299 31.360 31.700 -0.067 0.000 0.789 273 G N -0.871 107.886 108.800 -0.071 0.000 2.394 273 G HA2 -0.168 3.793 3.960 0.001 0.000 0.215 273 G HA3 -0.168 3.793 3.960 0.001 0.000 0.215 273 G C 1.514 176.376 174.900 -0.064 0.000 1.165 273 G CA 0.351 45.415 45.100 -0.060 0.000 0.784 273 G HN 0.223 nan 8.290 nan 0.000 0.535 274 I N 0.451 120.984 120.570 -0.062 0.000 2.252 274 I HA -0.134 4.037 4.170 0.001 0.000 0.245 274 I C 2.756 178.815 176.117 -0.096 0.000 1.102 274 I CA 0.440 61.705 61.300 -0.058 0.000 1.385 274 I CB -0.153 37.826 38.000 -0.035 0.000 1.064 274 I HN 0.009 nan 8.210 nan 0.000 0.414 275 V N 0.759 120.574 119.914 -0.165 0.000 2.343 275 V HA -0.271 3.850 4.120 0.001 0.000 0.247 275 V C 2.589 178.547 176.094 -0.226 0.000 1.051 275 V CA 2.290 64.420 62.300 -0.284 0.000 1.036 275 V CB -0.832 30.637 31.823 -0.590 0.000 0.654 275 V HN 0.611 nan 8.190 nan 0.000 0.451 276 S N -0.090 115.505 115.700 -0.175 0.000 2.453 276 S HA -0.131 4.340 4.470 0.001 0.000 0.231 276 S C 1.804 176.359 174.600 -0.074 0.000 1.005 276 S CA 0.892 59.019 58.200 -0.122 0.000 0.949 276 S CB -0.368 62.772 63.200 -0.100 0.000 0.774 276 S HN 0.648 nan 8.310 nan 0.000 0.510 277 K N 1.306 121.668 120.400 -0.062 0.000 2.296 277 K HA 0.156 4.477 4.320 0.001 0.000 0.200 277 K C 1.223 177.806 176.600 -0.027 0.000 1.048 277 K CA 0.848 57.114 56.287 -0.035 0.000 0.966 277 K CB -0.136 32.348 32.500 -0.026 0.000 0.754 277 K HN 0.415 nan 8.250 nan 0.000 0.466 278 N N 0.490 119.165 118.700 -0.043 0.000 2.250 278 N HA 0.017 4.758 4.740 0.001 0.000 0.190 278 N C 1.506 176.997 175.510 -0.032 0.000 1.116 278 N CA 0.172 53.207 53.050 -0.025 0.000 0.881 278 N CB 0.394 38.868 38.487 -0.021 0.000 1.006 278 N HN 0.030 nan 8.380 nan 0.000 0.491 279 I N 1.753 122.277 120.570 -0.076 0.000 2.286 279 I HA -0.209 3.961 4.170 0.001 0.000 0.248 279 I C 1.957 178.051 176.117 -0.039 0.000 1.115 279 I CA 1.496 62.724 61.300 -0.119 0.000 1.392 279 I CB -0.334 37.571 38.000 -0.158 0.000 1.065 279 I HN -0.010 nan 8.210 nan 0.000 0.418 280 T N 0.800 115.354 114.554 -0.002 0.000 2.708 280 T HA -0.250 4.100 4.350 0.001 0.000 0.266 280 T C 1.831 176.564 174.700 0.055 0.000 1.037 280 T CA 1.877 63.997 62.100 0.032 0.000 1.146 280 T CB -0.296 68.617 68.868 0.075 0.000 0.865 280 T HN 0.488 nan 8.240 nan 0.000 0.435 281 K N 1.610 122.042 120.400 0.052 0.000 2.097 281 K HA 0.010 4.331 4.320 0.001 0.000 0.206 281 K C 2.418 179.069 176.600 0.086 0.000 1.049 281 K CA 1.427 57.752 56.287 0.064 0.000 0.933 281 K CB -0.409 32.121 32.500 0.050 0.000 0.717 281 K HN 0.240 nan 8.250 nan 0.000 0.442 282 A N 1.589 124.473 122.820 0.106 0.000 1.902 282 A HA -0.074 4.247 4.320 0.001 0.000 0.217 282 A C 2.212 179.917 177.584 0.202 0.000 1.181 282 A CA 1.430 53.582 52.037 0.193 0.000 0.623 282 A CB -0.666 18.493 19.000 0.266 0.000 0.818 282 A HN 0.349 nan 8.150 nan 0.000 0.443 283 L N -0.286 121.035 121.223 0.165 0.000 2.046 283 L HA -0.163 4.178 4.340 0.001 0.000 0.208 283 L C 2.733 179.692 176.870 0.149 0.000 1.077 283 L CA 1.558 56.471 54.840 0.120 0.000 0.747 283 L CB -0.525 41.346 42.059 -0.314 0.000 0.896 283 L HN 0.457 nan 8.230 nan 0.000 0.432 284 V N -1.440 118.550 119.914 0.125 0.000 2.427 284 V HA -0.247 3.873 4.120 0.001 0.000 0.248 284 V C 2.215 178.301 176.094 -0.014 0.000 1.051 284 V CA 2.046 64.418 62.300 0.120 0.000 1.048 284 V CB -0.373 31.523 31.823 0.121 0.000 0.666 284 V HN 0.594 nan 8.190 nan 0.000 0.456 285 E N 0.707 120.889 120.200 -0.031 0.000 2.085 285 E HA -0.180 4.171 4.350 0.001 0.000 0.194 285 E C 2.114 178.413 176.600 -0.502 0.000 0.994 285 E CA 1.745 58.079 56.400 -0.110 0.000 0.801 285 E CB -0.434 29.317 29.700 0.085 0.000 0.743 285 E HN 0.747 nan 8.360 nan 0.000 0.453 286 A N -0.308 122.149 122.820 -0.605 0.000 1.898 286 A HA -0.023 4.297 4.320 0.001 0.000 0.214 286 A C 1.647 178.520 177.584 -1.185 0.000 1.183 286 A CA 0.935 52.186 52.037 -1.311 0.000 0.622 286 A CB -0.385 18.012 19.000 -1.006 0.000 0.824 286 A HN 0.355 nan 8.150 nan 0.000 0.444 287 F N -1.051 118.670 119.950 -0.383 0.000 2.717 287 F HA 0.212 4.739 4.527 0.001 0.000 0.295 287 F C 2.007 177.665 175.800 -0.237 0.000 1.117 287 F CA 0.634 58.456 58.000 -0.296 0.000 1.361 287 F CB 0.102 39.048 39.000 -0.090 0.000 1.112 287 F HN 0.215 nan 8.300 nan 0.000 0.594 288 E N 1.359 121.525 120.200 -0.056 0.000 2.110 288 E HA -0.127 4.224 4.350 0.001 0.000 0.193 288 E C -0.788 175.731 176.600 -0.135 0.000 0.988 288 E CA 1.338 57.700 56.400 -0.064 0.000 0.804 288 E CB -1.091 28.587 29.700 -0.037 0.000 0.745 288 E HN 0.138 nan 8.360 nan 0.000 0.458 289 P HA -0.061 nan 4.420 nan 0.000 0.230 289 P C 0.453 177.608 177.300 -0.242 0.000 1.158 289 P CA 0.945 63.908 63.100 -0.228 0.000 0.769 289 P CB 0.107 31.627 31.700 -0.300 0.000 0.807 290 L N -2.460 118.588 121.223 -0.291 0.000 2.607 290 L HA 0.328 4.668 4.340 0.001 0.000 0.228 290 L C 1.354 178.094 176.870 -0.216 0.000 1.123 290 L CA 0.399 55.042 54.840 -0.328 0.000 0.890 290 L CB -0.753 40.964 42.059 -0.569 0.000 1.103 290 L HN 0.063 nan 8.230 nan 0.000 0.468 291 G N 1.954 110.669 108.800 -0.142 0.000 2.160 291 G HA2 -0.317 3.644 3.960 0.001 0.000 0.251 291 G HA3 -0.317 3.644 3.960 0.001 0.000 0.251 291 G C 0.011 174.859 174.900 -0.086 0.000 1.008 291 G CA 0.564 45.608 45.100 -0.093 0.000 0.724 291 G HN 0.381 nan 8.290 nan 0.000 0.514 292 I N -0.720 119.803 120.570 -0.078 0.000 2.404 292 I HA 0.800 4.971 4.170 0.001 0.000 0.293 292 I C 0.699 176.765 176.117 -0.084 0.000 0.992 292 I CA 0.097 61.347 61.300 -0.084 0.000 1.149 292 I CB 2.106 40.035 38.000 -0.118 0.000 1.315 292 I HN 0.318 nan 8.210 nan 0.000 0.446 293 S N 2.293 117.862 115.700 -0.218 0.000 2.649 293 S HA 0.236 4.706 4.470 0.001 0.000 0.246 293 S C 0.202 174.328 174.600 -0.790 0.000 1.057 293 S CA -0.179 57.759 58.200 -0.437 0.000 1.051 293 S CB -0.321 62.725 63.200 -0.257 0.000 1.018 293 S HN 0.733 nan 8.310 nan 0.000 0.569 294 D N 1.423 121.542 120.400 -0.468 0.000 2.393 294 D HA 0.222 4.862 4.640 0.001 0.000 0.232 294 D C -0.255 175.900 176.300 -0.241 0.000 1.192 294 D CA -0.557 53.240 54.000 -0.339 0.000 0.882 294 D CB 0.191 40.906 40.800 -0.142 0.000 1.038 294 D HN 0.201 nan 8.370 nan 0.000 0.499 295 Y N 2.129 122.454 120.300 0.042 0.000 2.578 295 Y HA 0.096 4.646 4.550 0.001 0.000 0.297 295 Y C 1.695 177.740 175.900 0.241 0.000 1.176 295 Y CA -0.058 58.127 58.100 0.140 0.000 1.315 295 Y CB -0.286 38.336 38.460 0.270 0.000 1.031 295 Y HN 0.430 nan 8.280 nan 0.000 0.524 296 N N -1.109 117.715 118.700 0.206 0.000 2.373 296 N HA -0.019 4.722 4.740 0.001 0.000 0.181 296 N C 0.989 176.596 175.510 0.162 0.000 1.082 296 N CA 0.462 53.612 53.050 0.167 0.000 0.885 296 N CB 0.241 38.776 38.487 0.080 0.000 0.977 296 N HN 0.132 nan 8.380 nan 0.000 0.462 297 S N 0.778 116.553 115.700 0.124 0.000 2.575 297 S HA 0.204 4.674 4.470 0.001 0.000 0.215 297 S C 0.932 175.618 174.600 0.144 0.000 0.966 297 S CA -0.314 57.954 58.200 0.114 0.000 0.911 297 S CB 0.127 63.366 63.200 0.064 0.000 0.780 297 S HN 0.337 nan 8.310 nan 0.000 0.514 298 I N -1.162 119.493 120.570 0.141 0.000 2.750 298 I HA 0.736 4.907 4.170 0.001 0.000 0.308 298 I C -0.407 175.835 176.117 0.209 0.000 1.016 298 I CA -1.573 59.771 61.300 0.073 0.000 1.098 298 I CB 1.175 39.009 38.000 -0.276 0.000 1.279 298 I HN 0.001 nan 8.210 nan 0.000 0.454 299 F N 1.043 121.081 119.950 0.147 0.000 2.371 299 F HA 0.708 5.236 4.527 0.001 0.000 0.329 299 F C -1.147 174.739 175.800 0.144 0.000 1.107 299 F CA -0.843 57.280 58.000 0.205 0.000 1.137 299 F CB 0.399 39.502 39.000 0.172 0.000 1.214 299 F HN 0.441 nan 8.300 nan 0.000 0.536 300 W N 2.956 124.403 121.300 0.244 0.000 2.736 300 W HA 0.709 5.369 4.660 0.001 0.000 0.335 300 W C -1.519 175.102 176.519 0.170 0.000 1.059 300 W CA -0.666 56.764 57.345 0.142 0.000 1.226 300 W CB 2.054 31.606 29.460 0.154 0.000 1.416 300 W HN 0.310 nan 8.180 nan 0.000 0.505 301 I N 3.436 124.178 120.570 0.286 0.000 2.500 301 I HA 0.603 4.773 4.170 0.001 0.000 0.286 301 I C -0.339 175.955 176.117 0.294 0.000 1.063 301 I CA -0.574 60.868 61.300 0.238 0.000 1.062 301 I CB 1.550 39.604 38.000 0.090 0.000 1.223 301 I HN 0.412 nan 8.210 nan 0.000 0.435 302 A N 3.857 126.892 122.820 0.358 0.000 2.374 302 A HA 0.608 4.928 4.320 0.001 0.000 0.305 302 A C -0.962 176.799 177.584 0.296 0.000 1.053 302 A CA -0.679 51.606 52.037 0.413 0.000 0.726 302 A CB 0.586 19.971 19.000 0.643 0.000 1.229 302 A HN 0.758 nan 8.150 nan 0.000 0.431 303 H N 4.102 123.237 119.070 0.107 0.000 3.145 303 H HA 0.254 4.810 4.556 0.001 0.000 0.288 303 H C -2.004 173.513 175.328 0.315 0.000 0.969 303 H CA -0.942 55.199 56.048 0.155 0.000 1.444 303 H CB 0.710 30.512 29.762 0.066 0.000 1.500 303 H HN 0.319 nan 8.280 nan 0.000 0.552 304 P HA 0.091 nan 4.420 nan 0.000 0.225 304 P C 0.961 178.055 177.300 -0.344 0.000 1.813 304 P CA 0.108 63.087 63.100 -0.202 0.000 1.013 304 P CB 0.173 31.808 31.700 -0.108 0.000 1.961 305 G N 1.655 110.332 108.800 -0.204 0.000 2.469 305 G HA2 -0.009 3.951 3.960 0.001 0.000 0.219 305 G HA3 -0.009 3.951 3.960 0.001 0.000 0.219 305 G C 0.706 175.583 174.900 -0.038 0.000 1.150 305 G CA 0.727 45.849 45.100 0.036 0.000 0.763 305 G HN 0.624 nan 8.290 nan 0.000 0.561 306 G N -1.855 106.922 108.800 -0.038 0.000 2.649 306 G HA2 0.541 4.502 3.960 0.001 0.000 0.290 306 G HA3 0.541 4.502 3.960 0.001 0.000 0.290 306 G C -2.115 172.755 174.900 -0.049 0.000 1.426 306 G CA -0.027 45.033 45.100 -0.067 0.000 0.794 306 G HN -0.126 nan 8.290 nan 0.000 0.483 307 P HA -0.071 nan 4.420 nan 0.000 0.218 307 P C 1.806 179.082 177.300 -0.040 0.000 1.149 307 P CA 1.680 64.755 63.100 -0.043 0.000 0.817 307 P CB 0.239 31.910 31.700 -0.048 0.000 0.785 308 A N 0.017 122.812 122.820 -0.041 0.000 1.969 308 A HA -0.111 4.209 4.320 0.001 0.000 0.218 308 A C 2.359 179.909 177.584 -0.057 0.000 1.169 308 A CA 1.006 53.017 52.037 -0.044 0.000 0.635 308 A CB -1.441 17.537 19.000 -0.037 0.000 0.810 308 A HN 0.113 nan 8.150 nan 0.000 0.445 309 I N -0.158 120.376 120.570 -0.060 0.000 2.163 309 I HA -0.291 3.880 4.170 0.001 0.000 0.243 309 I C 2.372 178.439 176.117 -0.083 0.000 1.085 309 I CA 1.299 62.538 61.300 -0.103 0.000 1.347 309 I CB -0.402 37.535 38.000 -0.104 0.000 1.044 309 I HN 0.317 nan 8.210 nan 0.000 0.408 310 L N 0.127 121.331 121.223 -0.033 0.000 2.017 310 L HA -0.240 4.100 4.340 0.001 0.000 0.208 310 L C 2.220 179.055 176.870 -0.058 0.000 1.073 310 L CA 1.356 56.184 54.840 -0.020 0.000 0.745 310 L CB -0.881 41.179 42.059 0.001 0.000 0.894 310 L HN 0.249 nan 8.230 nan 0.000 0.432 311 D N -0.127 120.240 120.400 -0.055 0.000 2.117 311 D HA -0.189 4.452 4.640 0.001 0.000 0.197 311 D C 2.347 178.605 176.300 -0.069 0.000 0.987 311 D CA 1.175 55.140 54.000 -0.059 0.000 0.829 311 D CB -0.154 40.617 40.800 -0.048 0.000 0.961 311 D HN 0.389 nan 8.370 nan 0.000 0.460 312 Q N -0.028 119.729 119.800 -0.072 0.000 2.172 312 Q HA -0.038 4.303 4.340 0.001 0.000 0.200 312 Q C 2.293 178.241 176.000 -0.087 0.000 0.964 312 Q CA 0.425 56.183 55.803 -0.074 0.000 0.855 312 Q CB 0.253 28.945 28.738 -0.076 0.000 0.918 312 Q HN 0.129 nan 8.270 nan 0.000 0.444 313 V N 1.279 121.130 119.914 -0.106 0.000 2.307 313 V HA -0.275 3.845 4.120 0.001 0.000 0.245 313 V C 2.245 178.257 176.094 -0.138 0.000 1.045 313 V CA 2.135 64.366 62.300 -0.115 0.000 1.024 313 V CB -0.497 31.263 31.823 -0.104 0.000 0.651 313 V HN 0.450 nan 8.190 nan 0.000 0.449 314 E N -0.105 120.000 120.200 -0.157 0.000 2.085 314 E HA -0.310 4.040 4.350 0.001 0.000 0.194 314 E C 2.188 178.723 176.600 -0.109 0.000 0.994 314 E CA 1.836 58.132 56.400 -0.173 0.000 0.801 314 E CB -0.155 29.455 29.700 -0.149 0.000 0.743 314 E HN 0.696 nan 8.360 nan 0.000 0.453 315 Q N 0.169 119.921 119.800 -0.079 0.000 2.084 315 Q HA -0.196 4.144 4.340 0.001 0.000 0.202 315 Q C 2.171 178.148 176.000 -0.039 0.000 0.978 315 Q CA 1.669 57.441 55.803 -0.053 0.000 0.844 315 Q CB -0.111 28.599 28.738 -0.047 0.000 0.898 315 Q HN 0.029 nan 8.270 nan 0.000 0.426 316 K N 1.133 121.508 120.400 -0.041 0.000 2.032 316 K HA -0.129 4.192 4.320 0.001 0.000 0.209 316 K C 1.530 178.134 176.600 0.008 0.000 1.048 316 K CA 1.432 57.708 56.287 -0.019 0.000 0.927 316 K CB -0.158 32.326 32.500 -0.026 0.000 0.712 316 K HN 0.165 nan 8.250 nan 0.000 0.441 317 L N -0.370 120.855 121.223 0.004 0.000 2.567 317 L HA 0.292 4.632 4.340 0.001 0.000 0.225 317 L C 0.437 177.333 176.870 0.044 0.000 1.119 317 L CA 0.229 55.108 54.840 0.064 0.000 0.871 317 L CB -0.191 41.919 42.059 0.086 0.000 1.036 317 L HN 0.323 nan 8.230 nan 0.000 0.459 318 A N 0.935 123.751 122.820 -0.007 0.000 2.667 318 A HA -0.194 4.126 4.320 0.001 0.000 0.298 318 A C 0.240 177.805 177.584 -0.032 0.000 1.483 318 A CA 0.293 52.319 52.037 -0.018 0.000 0.738 318 A CB -2.389 16.609 19.000 -0.002 0.000 1.067 318 A HN 0.305 nan 8.150 nan 0.000 0.451 319 L N 0.076 121.246 121.223 -0.089 0.000 2.439 319 L HA 0.202 4.542 4.340 0.001 0.000 0.269 319 L C 1.207 178.019 176.870 -0.097 0.000 1.179 319 L CA -0.142 54.615 54.840 -0.139 0.000 0.828 319 L CB 0.498 42.357 42.059 -0.332 0.000 1.106 319 L HN 0.448 nan 8.230 nan 0.000 0.467 320 K N 3.017 123.378 120.400 -0.065 0.000 2.319 320 K HA 0.071 4.391 4.320 0.001 0.000 0.265 320 K C -1.606 174.959 176.600 -0.058 0.000 1.000 320 K CA -1.324 54.939 56.287 -0.041 0.000 0.943 320 K CB 0.294 32.788 32.500 -0.010 0.000 0.950 320 K HN 0.305 nan 8.250 nan 0.000 0.485 321 P HA -0.152 nan 4.420 nan 0.000 0.218 321 P C 0.307 177.592 177.300 -0.025 0.000 1.148 321 P CA 1.238 64.314 63.100 -0.040 0.000 0.822 321 P CB 0.263 31.948 31.700 -0.024 0.000 0.784 322 E N -0.412 119.784 120.200 -0.007 0.000 2.268 322 E HA -0.134 4.216 4.350 0.001 0.000 0.195 322 E C 1.833 178.452 176.600 0.031 0.000 0.995 322 E CA 0.821 57.232 56.400 0.019 0.000 0.836 322 E CB -0.576 29.144 29.700 0.033 0.000 0.763 322 E HN 0.151 nan 8.360 nan 0.000 0.491 323 K N 0.075 120.474 120.400 -0.001 0.000 2.074 323 K HA -0.074 4.247 4.320 0.001 0.000 0.209 323 K C 1.444 178.075 176.600 0.050 0.000 1.048 323 K CA 1.037 57.331 56.287 0.012 0.000 0.926 323 K CB -0.187 32.209 32.500 -0.173 0.000 0.713 323 K HN 0.252 nan 8.250 nan 0.000 0.444 324 M N 1.343 120.936 119.600 -0.010 0.000 2.568 324 M HA 0.024 4.505 4.480 0.001 0.000 0.226 324 M C 0.748 177.092 176.300 0.072 0.000 1.148 324 M CA 0.257 55.583 55.300 0.044 0.000 1.007 324 M CB -0.763 31.830 32.600 -0.011 0.000 1.651 324 M HN 0.018 nan 8.290 nan 0.000 0.488 325 N N 1.921 120.665 118.700 0.073 0.000 2.043 325 N HA -0.114 4.627 4.740 0.001 0.000 0.193 325 N C 1.795 177.363 175.510 0.097 0.000 1.037 325 N CA 1.936 55.030 53.050 0.073 0.000 0.851 325 N CB -0.234 38.294 38.487 0.069 0.000 1.027 325 N HN 0.400 nan 8.380 nan 0.000 0.422 326 A N 0.031 122.927 122.820 0.126 0.000 1.933 326 A HA -0.124 4.196 4.320 0.001 0.000 0.218 326 A C 2.375 180.049 177.584 0.149 0.000 1.175 326 A CA 2.017 54.139 52.037 0.142 0.000 0.628 326 A CB -1.073 18.025 19.000 0.162 0.000 0.814 326 A HN 0.330 nan 8.150 nan 0.000 0.444 327 T N -0.336 114.310 114.554 0.153 0.000 2.674 327 T HA -0.137 4.213 4.350 0.001 0.000 0.265 327 T C 2.074 176.837 174.700 0.105 0.000 1.039 327 T CA 1.603 63.789 62.100 0.144 0.000 1.150 327 T CB -0.229 68.738 68.868 0.165 0.000 0.864 327 T HN 0.524 nan 8.240 nan 0.000 0.427 328 R N 0.600 121.149 120.500 0.082 0.000 2.115 328 R HA -0.051 4.290 4.340 0.001 0.000 0.230 328 R C 2.529 178.862 176.300 0.055 0.000 1.111 328 R CA 1.236 57.367 56.100 0.051 0.000 0.976 328 R CB -0.187 30.133 30.300 0.032 0.000 0.870 328 R HN 0.367 nan 8.270 nan 0.000 0.445 329 E N 0.880 121.127 120.200 0.078 0.000 2.077 329 E HA -0.126 4.224 4.350 0.001 0.000 0.193 329 E C 1.791 178.465 176.600 0.124 0.000 0.989 329 E CA 1.162 57.612 56.400 0.084 0.000 0.800 329 E CB -0.049 29.710 29.700 0.099 0.000 0.746 329 E HN 0.025 nan 8.360 nan 0.000 0.452 330 V N 0.745 120.768 119.914 0.182 0.000 2.358 330 V HA -0.201 3.920 4.120 0.001 0.000 0.246 330 V C 2.412 178.622 176.094 0.194 0.000 1.047 330 V CA 1.595 64.065 62.300 0.283 0.000 1.035 330 V CB -0.596 31.376 31.823 0.249 0.000 0.658 330 V HN 0.357 nan 8.190 nan 0.000 0.452 331 L N 0.002 121.278 121.223 0.089 0.000 2.083 331 L HA -0.123 4.217 4.340 0.001 0.000 0.209 331 L C 2.558 179.427 176.870 -0.002 0.000 1.083 331 L CA 2.395 57.250 54.840 0.025 0.000 0.752 331 L CB -0.734 41.320 42.059 -0.009 0.000 0.899 331 L HN 0.298 nan 8.230 nan 0.000 0.433 332 S N -0.922 114.774 115.700 -0.006 0.000 2.368 332 S HA -0.183 4.288 4.470 0.001 0.000 0.224 332 S C 1.898 176.438 174.600 -0.100 0.000 1.029 332 S CA 1.554 59.727 58.200 -0.046 0.000 0.988 332 S CB -0.242 62.941 63.200 -0.029 0.000 0.838 332 S HN 0.652 nan 8.310 nan 0.000 0.462 333 E N -1.334 118.784 120.200 -0.136 0.000 2.076 333 E HA -0.049 4.301 4.350 0.001 0.000 0.190 333 E C 1.100 177.429 176.600 -0.452 0.000 0.979 333 E CA 1.154 57.332 56.400 -0.370 0.000 0.807 333 E CB 0.013 29.343 29.700 -0.617 0.000 0.761 333 E HN 0.689 nan 8.360 nan 0.000 0.454 334 Y N -1.147 119.164 120.300 0.017 0.000 2.432 334 Y HA 0.292 4.842 4.550 0.001 0.000 0.252 334 Y C 0.987 176.845 175.900 -0.071 0.000 1.097 334 Y CA 0.185 58.285 58.100 0.001 0.000 1.250 334 Y CB 1.243 39.613 38.460 -0.149 0.000 1.245 334 Y HN 0.081 nan 8.280 nan 0.000 0.522 335 G N 1.656 110.479 108.800 0.039 0.000 2.698 335 G HA2 -0.325 3.636 3.960 0.001 0.000 0.233 335 G HA3 -0.325 3.636 3.960 0.001 0.000 0.233 335 G C -0.597 174.300 174.900 -0.005 0.000 1.352 335 G CA -0.290 44.798 45.100 -0.020 0.000 0.879 335 G HN 0.321 nan 8.290 nan 0.000 0.567 336 N N 0.510 119.205 118.700 -0.009 0.000 2.469 336 N HA 0.446 5.187 4.740 0.001 0.000 0.239 336 N C 0.940 176.564 175.510 0.190 0.000 1.053 336 N CA -0.277 52.807 53.050 0.057 0.000 0.937 336 N CB 0.115 38.604 38.487 0.004 0.000 1.163 336 N HN 0.484 nan 8.380 nan 0.000 0.509 337 M N 2.365 122.032 119.600 0.112 0.000 2.723 337 M HA 0.075 4.556 4.480 0.001 0.000 0.270 337 M C 1.014 177.376 176.300 0.104 0.000 1.282 337 M CA -0.246 55.093 55.300 0.065 0.000 0.995 337 M CB -0.524 32.005 32.600 -0.119 0.000 1.430 337 M HN 0.698 nan 8.290 nan 0.000 0.477 338 S N 1.061 116.897 115.700 0.228 0.000 3.927 338 S HA -0.327 4.144 4.470 0.001 0.000 0.618 338 S C 1.526 176.140 174.600 0.024 0.000 2.201 338 S CA 2.200 60.468 58.200 0.113 0.000 4.160 338 S CB -1.242 61.923 63.200 -0.058 0.000 0.266 338 S HN 0.746 nan 8.310 nan 0.000 0.760 339 S N 1.618 117.271 115.700 -0.079 0.000 2.419 339 S HA 0.032 4.502 4.470 0.001 0.000 0.235 339 S C 2.013 176.618 174.600 0.009 0.000 1.019 339 S CA 1.958 60.105 58.200 -0.089 0.000 0.982 339 S CB -1.094 62.032 63.200 -0.122 0.000 0.789 339 S HN 1.613 nan 8.310 nan 0.000 0.490 340 A N 0.361 123.216 122.820 0.057 0.000 2.014 340 A HA 0.056 4.376 4.320 0.001 0.000 0.218 340 A C 2.420 180.132 177.584 0.214 0.000 1.163 340 A CA 0.908 53.031 52.037 0.143 0.000 0.652 340 A CB -1.464 17.657 19.000 0.200 0.000 0.808 340 A HN 0.656 nan 8.150 nan 0.000 0.449 341 C N -1.469 117.922 119.300 0.152 0.000 2.398 341 C HA -0.145 4.315 4.460 0.001 0.000 0.276 341 C C 2.695 177.806 174.990 0.202 0.000 1.222 341 C CA 1.554 60.654 59.018 0.137 0.000 1.746 341 C CB -1.175 26.694 27.740 0.215 0.000 2.039 341 C HN 0.467 nan 8.230 nan 0.000 0.470 342 V N 0.662 120.697 119.914 0.201 0.000 2.407 342 V HA -0.187 3.934 4.120 0.001 0.000 0.248 342 V C 2.156 178.321 176.094 0.119 0.000 1.055 342 V CA 1.973 64.359 62.300 0.144 0.000 1.049 342 V CB -0.374 31.518 31.823 0.115 0.000 0.662 342 V HN 0.568 nan 8.190 nan 0.000 0.455 343 L N -1.940 119.358 121.223 0.126 0.000 2.093 343 L HA -0.124 4.216 4.340 0.001 0.000 0.208 343 L C 2.384 179.307 176.870 0.088 0.000 1.085 343 L CA 1.441 56.326 54.840 0.075 0.000 0.755 343 L CB -0.740 41.337 42.059 0.030 0.000 0.904 343 L HN 0.250 nan 8.230 nan 0.000 0.435 344 F N 0.540 120.466 119.950 -0.041 0.000 2.161 344 F HA -0.200 4.327 4.527 0.001 0.000 0.300 344 F C 2.349 178.154 175.800 0.008 0.000 1.089 344 F CA 1.423 59.381 58.000 -0.070 0.000 1.282 344 F CB -0.437 38.456 39.000 -0.179 0.000 1.010 344 F HN -0.053 nan 8.300 nan 0.000 0.485 345 I N -0.754 119.958 120.570 0.236 0.000 2.353 345 I HA -0.276 3.895 4.170 0.001 0.000 0.248 345 I C 2.210 178.414 176.117 0.145 0.000 1.119 345 I CA 0.929 62.339 61.300 0.185 0.000 1.417 345 I CB -0.501 37.600 38.000 0.169 0.000 1.078 345 I HN 0.081 nan 8.210 nan 0.000 0.421 346 L N 0.340 121.622 121.223 0.099 0.000 2.042 346 L HA -0.263 4.078 4.340 0.001 0.000 0.210 346 L C 2.288 179.278 176.870 0.200 0.000 1.076 346 L CA 1.473 56.370 54.840 0.096 0.000 0.749 346 L CB -0.654 41.419 42.059 0.024 0.000 0.893 346 L HN 0.269 nan 8.230 nan 0.000 0.432 347 D N -0.010 120.457 120.400 0.111 0.000 2.097 347 D HA -0.251 4.390 4.640 0.001 0.000 0.195 347 D C 2.040 178.394 176.300 0.091 0.000 0.989 347 D CA 1.434 55.474 54.000 0.066 0.000 0.827 347 D CB 0.129 40.896 40.800 -0.055 0.000 0.966 347 D HN 0.273 nan 8.370 nan 0.000 0.456 348 E N -0.107 120.165 120.200 0.119 0.000 2.058 348 E HA -0.206 4.145 4.350 0.001 0.000 0.194 348 E C 2.249 178.921 176.600 0.119 0.000 0.997 348 E CA 1.260 57.739 56.400 0.132 0.000 0.801 348 E CB -0.491 29.314 29.700 0.175 0.000 0.746 348 E HN 0.392 nan 8.360 nan 0.000 0.450 349 M N 0.277 119.965 119.600 0.145 0.000 2.080 349 M HA -0.225 4.256 4.480 0.001 0.000 0.260 349 M C 2.238 178.601 176.300 0.105 0.000 1.068 349 M CA 2.436 57.820 55.300 0.140 0.000 1.109 349 M CB -0.178 32.534 32.600 0.187 0.000 1.342 349 M HN 0.151 nan 8.290 nan 0.000 0.405 350 R N 0.062 120.640 120.500 0.131 0.000 2.115 350 R HA -0.049 4.292 4.340 0.001 0.000 0.230 350 R C 1.782 178.065 176.300 -0.028 0.000 1.111 350 R CA 1.577 57.668 56.100 -0.014 0.000 0.976 350 R CB -0.799 29.428 30.300 -0.121 0.000 0.870 350 R HN 0.335 nan 8.270 nan 0.000 0.445 351 K N 0.421 120.828 120.400 0.011 0.000 2.057 351 K HA -0.066 4.255 4.320 0.001 0.000 0.206 351 K C 1.996 178.602 176.600 0.010 0.000 1.050 351 K CA 1.472 57.762 56.287 0.006 0.000 0.935 351 K CB -0.042 32.472 32.500 0.024 0.000 0.715 351 K HN -0.011 nan 8.250 nan 0.000 0.439 352 K N 0.649 121.066 120.400 0.028 0.000 2.097 352 K HA 0.000 4.321 4.320 0.001 0.000 0.205 352 K C 2.047 178.653 176.600 0.010 0.000 1.050 352 K CA 1.267 57.571 56.287 0.028 0.000 0.938 352 K CB -0.109 32.419 32.500 0.048 0.000 0.718 352 K HN -0.039 nan 8.250 nan 0.000 0.442 353 S N -0.288 115.410 115.700 -0.004 0.000 2.368 353 S HA -0.134 4.336 4.470 0.001 0.000 0.225 353 S C 1.897 176.474 174.600 -0.039 0.000 1.030 353 S CA 1.774 59.958 58.200 -0.028 0.000 0.999 353 S CB -0.577 62.585 63.200 -0.063 0.000 0.844 353 S HN 0.631 nan 8.310 nan 0.000 0.459 354 T N 0.715 115.242 114.554 -0.046 0.000 2.812 354 T HA -0.102 4.248 4.350 0.001 0.000 0.264 354 T C 1.852 176.536 174.700 -0.027 0.000 1.042 354 T CA 1.226 63.298 62.100 -0.047 0.000 1.140 354 T CB -0.519 68.316 68.868 -0.056 0.000 0.870 354 T HN 0.394 nan 8.240 nan 0.000 0.445 355 Q N 1.494 121.285 119.800 -0.015 0.000 2.061 355 Q HA -0.156 4.185 4.340 0.001 0.000 0.204 355 Q C 1.416 177.414 176.000 -0.004 0.000 0.984 355 Q CA 1.684 57.484 55.803 -0.006 0.000 0.846 355 Q CB -0.243 28.497 28.738 0.004 0.000 0.902 355 Q HN 0.412 nan 8.270 nan 0.000 0.421 356 N N -0.479 118.220 118.700 -0.003 0.000 2.449 356 N HA 0.085 4.825 4.740 0.001 0.000 0.191 356 N C 0.121 175.628 175.510 -0.005 0.000 1.161 356 N CA 0.948 53.997 53.050 -0.000 0.000 0.863 356 N CB 0.529 39.020 38.487 0.006 0.000 0.980 356 N HN 0.459 nan 8.380 nan 0.000 0.458 357 G N 0.506 109.298 108.800 -0.012 0.000 2.221 357 G HA2 -0.275 3.685 3.960 0.001 0.000 0.265 357 G HA3 -0.275 3.685 3.960 0.001 0.000 0.265 357 G C -0.004 174.886 174.900 -0.017 0.000 1.041 357 G CA 0.037 45.128 45.100 -0.015 0.000 0.807 357 G HN 0.286 nan 8.290 nan 0.000 0.502 358 L N -1.170 120.040 121.223 -0.022 0.000 2.468 358 L HA 0.371 4.711 4.340 0.001 0.000 0.254 358 L C 1.933 178.782 176.870 -0.034 0.000 1.171 358 L CA -0.682 54.145 54.840 -0.022 0.000 0.809 358 L CB 0.367 42.414 42.059 -0.021 0.000 1.155 358 L HN 0.005 nan 8.230 nan 0.000 0.473 359 K N -0.303 120.079 120.400 -0.029 0.000 2.296 359 K HA 0.015 4.335 4.320 0.001 0.000 0.200 359 K C 0.495 177.058 176.600 -0.060 0.000 1.048 359 K CA 0.783 57.048 56.287 -0.036 0.000 0.966 359 K CB 0.074 32.561 32.500 -0.022 0.000 0.754 359 K HN 0.832 nan 8.250 nan 0.000 0.466 360 T N -3.035 111.473 114.554 -0.078 0.000 2.865 360 T HA 0.130 4.480 4.350 0.001 0.000 0.294 360 T C 1.027 175.620 174.700 -0.178 0.000 1.119 360 T CA -0.647 61.377 62.100 -0.125 0.000 1.007 360 T CB 1.739 70.536 68.868 -0.119 0.000 1.225 360 T HN 0.037 nan 8.240 nan 0.000 0.515 361 T N -2.166 112.222 114.554 -0.277 0.000 3.072 361 T HA 0.196 4.546 4.350 0.001 0.000 0.266 361 T C 1.456 175.941 174.700 -0.358 0.000 1.127 361 T CA 0.666 62.544 62.100 -0.371 0.000 1.107 361 T CB -0.591 67.864 68.868 -0.688 0.000 0.910 361 T HN 1.012 nan 8.240 nan 0.000 0.513 362 G N 0.984 109.504 108.800 -0.468 0.000 4.178 362 G HA2 0.424 4.385 3.960 0.001 0.000 0.287 362 G HA3 0.424 4.385 3.960 0.001 0.000 0.287 362 G C -0.101 174.580 174.900 -0.364 0.000 1.293 362 G CA -0.674 43.847 45.100 -0.964 0.000 1.393 362 G HN 0.512 nan 8.290 nan 0.000 0.623 363 E N -1.042 119.067 120.200 -0.151 0.000 2.791 363 E HA -0.273 4.078 4.350 0.001 0.000 0.271 363 E C 1.509 178.115 176.600 0.011 0.000 1.044 363 E CA 0.589 56.981 56.400 -0.012 0.000 0.814 363 E CB -1.366 28.383 29.700 0.083 0.000 1.400 363 E HN 1.293 nan 8.360 nan 0.000 0.423 364 G N -0.688 108.097 108.800 -0.026 0.000 2.176 364 G HA2 -0.319 3.641 3.960 0.001 0.000 0.253 364 G HA3 -0.319 3.641 3.960 0.001 0.000 0.253 364 G C 0.244 175.169 174.900 0.041 0.000 0.979 364 G CA 0.550 45.651 45.100 0.002 0.000 0.641 364 G HN 0.248 nan 8.290 nan 0.000 0.530 365 L N -0.303 120.973 121.223 0.089 0.000 2.334 365 L HA 0.575 4.916 4.340 0.001 0.000 0.270 365 L C 1.479 178.467 176.870 0.198 0.000 1.018 365 L CA -0.615 54.334 54.840 0.183 0.000 0.811 365 L CB 1.482 43.729 42.059 0.313 0.000 1.271 365 L HN 0.203 nan 8.230 nan 0.000 0.443 366 E N 1.114 121.411 120.200 0.161 0.000 2.042 366 E HA -0.034 4.316 4.350 0.001 0.000 0.189 366 E C -0.457 176.129 176.600 -0.023 0.000 0.974 366 E CA 0.715 57.108 56.400 -0.013 0.000 0.806 366 E CB 0.231 29.833 29.700 -0.163 0.000 0.769 366 E HN 0.480 nan 8.360 nan 0.000 0.451 367 W N -0.337 121.110 121.300 0.245 0.000 2.512 367 W HA 0.596 5.256 4.660 0.001 0.000 0.335 367 W C 0.250 176.545 176.519 -0.374 0.000 1.088 367 W CA -0.434 56.959 57.345 0.081 0.000 1.236 367 W CB 1.754 31.265 29.460 0.084 0.000 1.307 367 W HN 0.061 nan 8.180 nan 0.000 0.567 368 G N 0.097 108.591 108.800 -0.509 0.000 2.684 368 G HA2 0.582 4.542 3.960 0.001 0.000 0.290 368 G HA3 0.582 4.542 3.960 0.001 0.000 0.290 368 G C -2.278 172.260 174.900 -0.604 0.000 1.425 368 G CA -0.802 43.423 45.100 -1.458 0.000 0.822 368 G HN 0.501 nan 8.290 nan 0.000 0.482 369 V N 0.236 119.721 119.914 -0.715 0.000 2.789 369 V HA 0.833 4.954 4.120 0.001 0.000 0.311 369 V C -1.158 174.554 176.094 -0.636 0.000 1.073 369 V CA -0.928 61.008 62.300 -0.606 0.000 0.921 369 V CB 1.670 33.059 31.823 -0.725 0.000 1.009 369 V HN 0.880 nan 8.190 nan 0.000 0.426 370 L N 6.013 126.886 121.223 -0.583 0.000 2.362 370 L HA 0.730 5.070 4.340 0.001 0.000 0.275 370 L C -1.792 174.771 176.870 -0.512 0.000 0.998 370 L CA -0.316 54.285 54.840 -0.399 0.000 0.820 370 L CB 1.647 43.564 42.059 -0.236 0.000 1.270 370 L HN 0.635 nan 8.230 nan 0.000 0.415 371 F N 2.490 122.335 119.950 -0.175 0.000 2.508 371 F HA 0.773 5.300 4.527 0.001 0.000 0.325 371 F C 0.691 176.192 175.800 -0.499 0.000 1.090 371 F CA -0.633 57.167 58.000 -0.333 0.000 0.945 371 F CB 2.256 41.031 39.000 -0.376 0.000 1.156 371 F HN 0.457 nan 8.300 nan 0.000 0.463 372 G N 1.972 110.616 108.800 -0.259 0.000 2.495 372 G HA2 0.686 4.646 3.960 0.001 0.000 0.318 372 G HA3 0.686 4.646 3.960 0.001 0.000 0.318 372 G C -1.966 172.761 174.900 -0.287 0.000 1.257 372 G CA -0.468 44.476 45.100 -0.260 0.000 0.962 372 G HN 0.295 nan 8.290 nan 0.000 0.483 373 F N 0.337 120.436 119.950 0.248 0.000 2.551 373 F HA 0.883 5.410 4.527 0.001 0.000 0.316 373 F C 0.679 176.634 175.800 0.258 0.000 1.089 373 F CA -0.503 57.637 58.000 0.234 0.000 0.915 373 F CB 2.588 41.725 39.000 0.229 0.000 1.186 373 F HN 0.887 nan 8.300 nan 0.000 0.456 374 G N 0.925 110.024 108.800 0.499 0.000 2.428 374 G HA2 0.492 4.453 3.960 0.001 0.000 0.305 374 G HA3 0.492 4.453 3.960 0.001 0.000 0.305 374 G C -3.402 171.760 174.900 0.437 0.000 1.260 374 G CA -1.075 44.320 45.100 0.493 0.000 0.853 374 G HN 0.251 nan 8.290 nan 0.000 0.480 375 P HA 0.354 nan 4.420 nan 0.000 0.264 375 P C 0.818 178.252 177.300 0.223 0.000 1.183 375 P CA 1.844 65.123 63.100 0.299 0.000 0.763 375 P CB 1.121 32.989 31.700 0.279 0.000 0.807 376 G N 2.409 111.283 108.800 0.122 0.000 4.241 376 G HA2 -0.143 3.817 3.960 0.001 0.000 0.193 376 G HA3 -0.143 3.817 3.960 0.001 0.000 0.193 376 G C -0.409 174.515 174.900 0.039 0.000 1.789 376 G CA -0.444 44.684 45.100 0.047 0.000 1.025 376 G HN 0.591 nan 8.290 nan 0.000 0.346 377 L N 3.254 124.500 121.223 0.039 0.000 2.410 377 L HA 0.595 4.935 4.340 0.001 0.000 0.273 377 L C -0.093 176.785 176.870 0.014 0.000 1.144 377 L CA 0.248 55.123 54.840 0.059 0.000 0.863 377 L CB 0.979 43.074 42.059 0.061 0.000 1.140 377 L HN 0.288 nan 8.230 nan 0.000 0.463 378 T N 6.495 121.036 114.554 -0.022 0.000 2.829 378 T HA 0.538 4.889 4.350 0.001 0.000 0.282 378 T C -0.149 174.534 174.700 -0.027 0.000 0.990 378 T CA -0.215 61.771 62.100 -0.191 0.000 1.028 378 T CB 0.994 69.405 68.868 -0.761 0.000 0.951 378 T HN 0.392 nan 8.240 nan 0.000 0.460 379 I N 2.843 123.409 120.570 -0.005 0.000 2.418 379 I HA 0.328 4.498 4.170 0.001 0.000 0.287 379 I C 0.135 176.278 176.117 0.044 0.000 1.008 379 I CA -0.788 60.593 61.300 0.135 0.000 1.104 379 I CB 1.552 39.679 38.000 0.212 0.000 1.264 379 I HN 0.405 nan 8.210 nan 0.000 0.438 380 E N 4.799 125.030 120.200 0.052 0.000 2.175 380 E HA 0.442 4.793 4.350 0.001 0.000 0.278 380 E C -0.818 175.831 176.600 0.082 0.000 0.969 380 E CA -0.393 56.019 56.400 0.020 0.000 0.796 380 E CB 2.409 32.125 29.700 0.028 0.000 1.104 380 E HN 0.441 nan 8.360 nan 0.000 0.395 381 T N 1.579 116.144 114.554 0.018 0.000 2.807 381 T HA 0.432 4.782 4.350 0.001 0.000 0.279 381 T C -0.431 174.176 174.700 -0.155 0.000 0.993 381 T CA -0.565 61.494 62.100 -0.069 0.000 0.970 381 T CB 1.391 70.326 68.868 0.112 0.000 0.950 381 T HN 0.096 nan 8.240 nan 0.000 0.441 382 V N 3.578 123.344 119.914 -0.246 0.000 2.525 382 V HA 0.390 4.511 4.120 0.001 0.000 0.299 382 V C -0.207 175.781 176.094 -0.176 0.000 1.034 382 V CA -0.856 61.343 62.300 -0.170 0.000 0.863 382 V CB 1.902 33.630 31.823 -0.157 0.000 0.999 382 V HN 0.724 nan 8.190 nan 0.000 0.423 383 V N 6.796 126.675 119.914 -0.059 0.000 2.432 383 V HA 0.470 4.590 4.120 0.001 0.000 0.275 383 V C -0.014 176.107 176.094 0.045 0.000 1.043 383 V CA -0.168 62.085 62.300 -0.077 0.000 0.925 383 V CB 1.333 33.064 31.823 -0.153 0.000 0.985 383 V HN 0.624 nan 8.190 nan 0.000 0.466 384 L N 5.017 126.267 121.223 0.045 0.000 2.319 384 L HA 0.712 5.053 4.340 0.001 0.000 0.267 384 L C -0.107 176.908 176.870 0.240 0.000 1.011 384 L CA -0.782 54.135 54.840 0.128 0.000 0.818 384 L CB 2.130 44.235 42.059 0.076 0.000 1.316 384 L HN 0.557 nan 8.230 nan 0.000 0.432 385 R N 0.561 121.180 120.500 0.198 0.000 2.562 385 R HA 0.525 4.865 4.340 0.001 0.000 0.298 385 R C -0.239 176.201 176.300 0.234 0.000 0.961 385 R CA -0.388 55.702 56.100 -0.017 0.000 0.881 385 R CB 1.858 31.920 30.300 -0.397 0.000 1.159 385 R HN 0.829 nan 8.270 nan 0.000 0.450 386 S N 1.753 117.604 115.700 0.250 0.000 2.652 386 S HA 0.444 4.915 4.470 0.001 0.000 0.267 386 S C -0.194 174.352 174.600 -0.090 0.000 1.201 386 S CA -0.677 57.581 58.200 0.097 0.000 0.996 386 S CB 1.296 64.451 63.200 -0.074 0.000 1.054 386 S HN 0.294 nan 8.310 nan 0.000 0.561 387 V N 0.712 120.504 119.914 -0.203 0.000 2.656 387 V HA 0.693 4.813 4.120 0.001 0.000 0.307 387 V C 0.416 176.414 176.094 -0.160 0.000 1.051 387 V CA -0.776 61.421 62.300 -0.172 0.000 0.893 387 V CB 1.376 33.083 31.823 -0.192 0.000 0.999 387 V HN 1.217 nan 8.190 nan 0.000 0.426 388 A N 4.302 127.053 122.820 -0.114 0.000 2.546 388 A HA 0.560 4.880 4.320 0.001 0.000 0.243 388 A C -0.084 177.442 177.584 -0.097 0.000 1.063 388 A CA 0.516 52.497 52.037 -0.093 0.000 0.757 388 A CB -0.560 18.400 19.000 -0.066 0.000 0.991 388 A HN 1.110 nan 8.150 nan 0.000 0.503 389 I N 0.000 120.514 120.570 -0.093 0.000 2.984 389 I HA 0.000 4.170 4.170 0.001 0.000 0.288 389 I CA 0.000 61.249 61.300 -0.085 0.000 1.566 389 I CB 0.000 37.961 38.000 -0.065 0.000 1.214 389 I HN 0.000 nan 8.210 nan 0.000 0.494