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 1tjw_1_D DATA FIRST_RESID 19 DATA SEQUENCE TDPIMEKLNS SIAYDQRLSE VDIQGSMAYA KALEKAGILT KTELEKILSG DATA SEQUENCE LEKISEEWSK GVFVVKQSDE DIHTANERRL KELIGDIAGK LHTGRSRNDQ DATA SEQUENCE VVTDLKLFMK NSLSIISTHL LQLIKTLVER AAIEIDVILP GYDHLQKAQP DATA SEQUENCE IRWSQFLLSH AVALTRDSER LGEVKKRINV LPLGSGALAG NPLDIDREML DATA SEQUENCE RSELEFASIS LNSMDAISER DFVVEFLSFA TLLMIHLSKM AEDLIIYSTS DATA SEQUENCE EFGFLTLSDA FSTGSSLMPQ KKNPDSLELI RSKAGRVFGR LASILMVLKG DATA SEQUENCE LPSTYNKDLQ EDKEAVFDVV DTLTAVLQVA TGVISTLQIS KENMEKALTP DATA SEQUENCE EMLATDLALY LVRKGVPFRQ AHTASGKAVH LAETKGITIN KLSLEDLKSI DATA SEQUENCE SPQFSSDVSQ VFNFVNSVEQ YTALAGTAKS SVTTQIEQLR ELMKKQKEQ 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 19 T HA 0.000 nan 4.350 nan 0.000 0.228 19 T C 0.000 174.706 174.700 0.010 0.000 1.109 19 T CA 0.000 62.106 62.100 0.010 0.000 1.349 19 T CB 0.000 68.874 68.868 0.010 0.000 0.612 20 D N 3.240 123.647 120.400 0.011 0.000 2.381 20 D HA 0.418 5.050 4.640 -0.013 0.000 0.235 20 D C -1.454 174.853 176.300 0.012 0.000 1.068 20 D CA -2.375 51.631 54.000 0.011 0.000 0.832 20 D CB 2.043 42.850 40.800 0.011 0.000 1.101 20 D HN -0.068 nan 8.370 nan 0.000 0.515 21 P HA -0.193 nan 4.420 nan 0.000 0.216 21 P C 1.501 178.810 177.300 0.015 0.000 1.153 21 P CA 1.144 64.251 63.100 0.012 0.000 0.858 21 P CB 0.404 32.111 31.700 0.011 0.000 0.789 22 I N -1.562 119.016 120.570 0.014 0.000 2.252 22 I HA -0.193 3.969 4.170 -0.013 0.000 0.245 22 I C 2.801 178.929 176.117 0.018 0.000 1.102 22 I CA 1.109 62.418 61.300 0.016 0.000 1.385 22 I CB -0.634 37.374 38.000 0.013 0.000 1.064 22 I HN -0.118 nan 8.210 nan 0.000 0.414 23 M N 0.504 120.114 119.600 0.017 0.000 2.080 23 M HA -0.200 4.272 4.480 -0.013 0.000 0.260 23 M C 2.305 178.619 176.300 0.023 0.000 1.068 23 M CA 1.883 57.194 55.300 0.019 0.000 1.109 23 M CB -0.923 31.688 32.600 0.017 0.000 1.342 23 M HN 0.157 nan 8.290 nan 0.000 0.405 24 E N 0.353 120.565 120.200 0.020 0.000 2.085 24 E HA -0.174 4.167 4.350 -0.013 0.000 0.194 24 E C 2.193 178.807 176.600 0.022 0.000 0.994 24 E CA 2.192 58.604 56.400 0.020 0.000 0.801 24 E CB -0.601 29.108 29.700 0.016 0.000 0.743 24 E HN 0.624 nan 8.360 nan 0.000 0.453 25 K N 1.021 121.435 120.400 0.024 0.000 2.057 25 K HA -0.064 4.248 4.320 -0.013 0.000 0.206 25 K C 2.180 178.805 176.600 0.042 0.000 1.050 25 K CA 1.311 57.616 56.287 0.030 0.000 0.935 25 K CB -1.007 31.510 32.500 0.029 0.000 0.715 25 K HN 0.073 nan 8.250 nan 0.000 0.439 26 L N 1.495 122.742 121.223 0.041 0.000 2.056 26 L HA -0.060 4.272 4.340 -0.013 0.000 0.207 26 L C 2.135 179.042 176.870 0.062 0.000 1.078 26 L CA 1.911 56.782 54.840 0.050 0.000 0.749 26 L CB -0.350 41.731 42.059 0.036 0.000 0.901 26 L HN 0.491 nan 8.230 nan 0.000 0.433 27 N N -0.700 118.028 118.700 0.048 0.000 2.188 27 N HA -0.107 4.625 4.740 -0.013 0.000 0.184 27 N C 0.780 176.318 175.510 0.046 0.000 1.018 27 N CA 0.824 53.905 53.050 0.051 0.000 0.858 27 N CB -0.200 38.312 38.487 0.042 0.000 0.989 27 N HN 0.364 nan 8.380 nan 0.000 0.426 28 S N -0.711 115.003 115.700 0.024 0.000 2.549 28 S HA 0.104 4.565 4.470 -0.013 0.000 0.286 28 S C 1.064 175.616 174.600 -0.079 0.000 1.314 28 S CA 0.164 58.352 58.200 -0.020 0.000 1.062 28 S CB 0.388 63.576 63.200 -0.020 0.000 0.865 28 S HN 0.392 nan 8.310 nan 0.000 0.498 29 S N 4.243 119.814 115.700 -0.215 0.000 2.603 29 S HA 0.099 4.561 4.470 -0.013 0.000 0.232 29 S C 1.382 175.514 174.600 -0.780 0.000 1.016 29 S CA -0.186 57.634 58.200 -0.633 0.000 0.976 29 S CB -0.271 62.658 63.200 -0.451 0.000 0.921 29 S HN 0.673 nan 8.310 nan 0.000 0.516 30 I N 3.401 123.746 120.570 -0.376 0.000 2.315 30 I HA -0.124 4.038 4.170 -0.013 0.000 0.251 30 I C 2.441 178.425 176.117 -0.222 0.000 1.125 30 I CA 1.141 62.287 61.300 -0.256 0.000 1.392 30 I CB -0.847 37.093 38.000 -0.100 0.000 1.065 30 I HN 0.393 nan 8.210 nan 0.000 0.424 31 A N -0.171 122.526 122.820 -0.206 0.000 1.948 31 A HA -0.243 4.069 4.320 -0.013 0.000 0.220 31 A C 2.085 179.674 177.584 0.009 0.000 1.177 31 A CA 2.404 54.412 52.037 -0.049 0.000 0.636 31 A CB -1.015 18.015 19.000 0.051 0.000 0.815 31 A HN 0.731 nan 8.150 nan 0.000 0.449 32 Y N -1.443 118.877 120.300 0.035 0.000 2.609 32 Y HA 0.198 4.740 4.550 -0.014 0.000 0.281 32 Y C 1.435 177.392 175.900 0.095 0.000 1.132 32 Y CA 0.051 58.197 58.100 0.076 0.000 1.264 32 Y CB -0.528 38.022 38.460 0.151 0.000 1.325 32 Y HN 0.280 nan 8.280 nan 0.000 0.514 33 D N 1.240 121.555 120.400 -0.141 0.000 2.392 33 D HA -0.213 4.418 4.640 -0.013 0.000 0.228 33 D C 1.658 177.835 176.300 -0.205 0.000 1.003 33 D CA 0.946 54.925 54.000 -0.035 0.000 0.917 33 D CB -0.360 40.322 40.800 -0.196 0.000 0.890 33 D HN 0.656 nan 8.370 nan 0.000 0.532 34 Q N 0.323 119.974 119.800 -0.248 0.000 2.226 34 Q HA -0.182 4.150 4.340 -0.013 0.000 0.204 34 Q C 2.134 177.835 176.000 -0.497 0.000 0.975 34 Q CA 0.893 56.480 55.803 -0.359 0.000 0.866 34 Q CB -0.106 28.529 28.738 -0.171 0.000 0.915 34 Q HN 0.280 nan 8.270 nan 0.000 0.440 35 R N -0.042 120.211 120.500 -0.411 0.000 2.293 35 R HA -0.052 4.280 4.340 -0.013 0.000 0.219 35 R C 1.313 177.335 176.300 -0.463 0.000 1.091 35 R CA 0.619 56.407 56.100 -0.519 0.000 1.004 35 R CB 0.018 29.773 30.300 -0.910 0.000 0.865 35 R HN 0.324 nan 8.270 nan 0.000 0.469 36 L N 0.773 121.764 121.223 -0.386 0.000 2.611 36 L HA 0.057 4.389 4.340 -0.013 0.000 0.229 36 L C 1.985 178.651 176.870 -0.341 0.000 1.137 36 L CA 0.190 54.877 54.840 -0.255 0.000 0.901 36 L CB -0.000 41.982 42.059 -0.128 0.000 1.098 36 L HN 0.274 nan 8.230 nan 0.000 0.456 37 S N 0.530 115.845 115.700 -0.641 0.000 2.380 37 S HA -0.321 4.141 4.470 -0.013 0.000 0.229 37 S C 1.830 176.102 174.600 -0.547 0.000 1.050 37 S CA 1.893 59.515 58.200 -0.963 0.000 1.100 37 S CB -0.296 61.599 63.200 -2.174 0.000 0.984 37 S HN 0.486 nan 8.310 nan 0.000 0.434 38 E N 1.626 121.607 120.200 -0.365 0.000 2.072 38 E HA -0.096 4.246 4.350 -0.013 0.000 0.191 38 E C 2.089 178.649 176.600 -0.066 0.000 0.985 38 E CA 1.620 57.932 56.400 -0.147 0.000 0.801 38 E CB -0.602 29.053 29.700 -0.076 0.000 0.750 38 E HN 0.621 nan 8.360 nan 0.000 0.452 39 V N -0.754 119.136 119.914 -0.041 0.000 2.667 39 V HA -0.119 3.993 4.120 -0.013 0.000 0.252 39 V C 2.059 178.166 176.094 0.021 0.000 1.065 39 V CA 2.029 64.339 62.300 0.017 0.000 1.083 39 V CB -0.822 31.047 31.823 0.076 0.000 0.692 39 V HN 0.167 nan 8.190 nan 0.000 0.468 40 D N 0.751 121.142 120.400 -0.016 0.000 2.144 40 D HA -0.125 4.507 4.640 -0.013 0.000 0.199 40 D C 1.870 178.186 176.300 0.026 0.000 0.984 40 D CA 1.741 55.751 54.000 0.016 0.000 0.834 40 D CB -0.238 40.555 40.800 -0.012 0.000 0.955 40 D HN 0.524 nan 8.370 nan 0.000 0.465 41 I N 0.119 120.692 120.570 0.005 0.000 2.286 41 I HA -0.198 3.963 4.170 -0.013 0.000 0.245 41 I C 2.301 178.451 176.117 0.056 0.000 1.104 41 I CA 0.612 61.938 61.300 0.044 0.000 1.397 41 I CB -0.212 37.821 38.000 0.054 0.000 1.072 41 I HN 0.062 nan 8.210 nan 0.000 0.417 42 Q N 0.577 120.404 119.800 0.044 0.000 2.124 42 Q HA -0.126 4.206 4.340 -0.013 0.000 0.202 42 Q C 2.340 178.385 176.000 0.076 0.000 0.977 42 Q CA 1.753 57.588 55.803 0.053 0.000 0.850 42 Q CB -0.731 28.030 28.738 0.037 0.000 0.901 42 Q HN 0.600 nan 8.270 nan 0.000 0.429 43 G N -0.132 108.716 108.800 0.080 0.000 2.422 43 G HA2 -0.175 3.777 3.960 -0.013 0.000 0.218 43 G HA3 -0.175 3.777 3.960 -0.013 0.000 0.218 43 G C 1.617 176.585 174.900 0.114 0.000 1.140 43 G CA 0.860 46.019 45.100 0.098 0.000 0.775 43 G HN 0.310 nan 8.290 nan 0.000 0.545 44 S N 0.247 116.008 115.700 0.103 0.000 2.406 44 S HA 0.032 4.494 4.470 -0.013 0.000 0.228 44 S C 2.359 177.049 174.600 0.150 0.000 1.020 44 S CA 0.849 59.130 58.200 0.136 0.000 0.965 44 S CB -0.170 63.095 63.200 0.108 0.000 0.798 44 S HN 0.338 nan 8.310 nan 0.000 0.488 45 M N 1.195 120.862 119.600 0.110 0.000 2.132 45 M HA -0.066 4.406 4.480 -0.013 0.000 0.263 45 M C 2.504 178.858 176.300 0.089 0.000 1.065 45 M CA 1.470 56.824 55.300 0.089 0.000 1.122 45 M CB -0.519 32.123 32.600 0.069 0.000 1.365 45 M HN 0.387 nan 8.290 nan 0.000 0.411 46 A N -0.678 122.204 122.820 0.104 0.000 1.902 46 A HA -0.214 4.098 4.320 -0.013 0.000 0.217 46 A C 2.001 179.650 177.584 0.109 0.000 1.181 46 A CA 1.428 53.523 52.037 0.097 0.000 0.623 46 A CB -1.030 18.039 19.000 0.115 0.000 0.818 46 A HN 0.553 nan 8.150 nan 0.000 0.443 47 Y N 0.490 120.805 120.300 0.025 0.000 2.242 47 Y HA -0.026 4.515 4.550 -0.015 0.000 0.291 47 Y C 2.680 178.589 175.900 0.015 0.000 1.137 47 Y CA 0.899 59.008 58.100 0.014 0.000 1.181 47 Y CB -0.487 37.983 38.460 0.016 0.000 0.989 47 Y HN 0.319 nan 8.280 nan 0.000 0.527 48 A N 0.433 123.300 122.820 0.079 0.000 1.883 48 A HA -0.238 4.074 4.320 -0.013 0.000 0.217 48 A C 2.242 179.791 177.584 -0.059 0.000 1.186 48 A CA 2.123 54.166 52.037 0.010 0.000 0.624 48 A CB -0.594 18.442 19.000 0.061 0.000 0.822 48 A HN 0.493 nan 8.150 nan 0.000 0.444 49 K N -0.396 119.984 120.400 -0.033 0.000 2.063 49 K HA -0.123 4.189 4.320 -0.013 0.000 0.208 49 K C 2.303 178.850 176.600 -0.087 0.000 1.048 49 K CA 1.216 57.478 56.287 -0.041 0.000 0.928 49 K CB -0.361 32.130 32.500 -0.013 0.000 0.713 49 K HN 0.465 nan 8.250 nan 0.000 0.442 50 A N 1.504 124.238 122.820 -0.143 0.000 1.902 50 A HA -0.119 4.193 4.320 -0.013 0.000 0.217 50 A C 2.142 179.581 177.584 -0.243 0.000 1.181 50 A CA 1.158 53.079 52.037 -0.194 0.000 0.623 50 A CB -0.595 18.251 19.000 -0.257 0.000 0.818 50 A HN 0.151 nan 8.150 nan 0.000 0.443 51 L N -0.648 120.377 121.223 -0.330 0.000 2.046 51 L HA -0.193 4.139 4.340 -0.013 0.000 0.208 51 L C 2.762 179.552 176.870 -0.133 0.000 1.077 51 L CA 1.623 56.307 54.840 -0.259 0.000 0.747 51 L CB -0.508 41.410 42.059 -0.235 0.000 0.896 51 L HN 0.472 nan 8.230 nan 0.000 0.432 52 E N 1.015 121.154 120.200 -0.100 0.000 2.110 52 E HA -0.284 4.058 4.350 -0.013 0.000 0.193 52 E C 2.106 178.672 176.600 -0.056 0.000 0.988 52 E CA 1.502 57.867 56.400 -0.059 0.000 0.804 52 E CB 0.072 29.747 29.700 -0.041 0.000 0.745 52 E HN 0.370 nan 8.360 nan 0.000 0.458 53 K N -0.110 120.249 120.400 -0.068 0.000 2.148 53 K HA -0.038 4.274 4.320 -0.013 0.000 0.204 53 K C 1.803 178.369 176.600 -0.056 0.000 1.050 53 K CA 1.110 57.364 56.287 -0.055 0.000 0.942 53 K CB -0.130 32.336 32.500 -0.057 0.000 0.724 53 K HN 0.080 nan 8.250 nan 0.000 0.446 54 A N 0.019 122.794 122.820 -0.075 0.000 2.235 54 A HA 0.173 4.485 4.320 -0.013 0.000 0.208 54 A C 1.332 178.886 177.584 -0.049 0.000 1.172 54 A CA 0.837 52.834 52.037 -0.066 0.000 0.786 54 A CB -0.508 18.440 19.000 -0.088 0.000 0.804 54 A HN 0.553 nan 8.150 nan 0.000 0.479 55 G N -0.822 107.951 108.800 -0.045 0.000 2.143 55 G HA2 -0.239 3.713 3.960 -0.013 0.000 0.249 55 G HA3 -0.239 3.713 3.960 -0.013 0.000 0.249 55 G C 0.663 175.545 174.900 -0.029 0.000 0.981 55 G CA 0.408 45.489 45.100 -0.032 0.000 0.665 55 G HN 0.345 nan 8.290 nan 0.000 0.528 56 I N -0.385 120.162 120.570 -0.039 0.000 2.716 56 I HA 0.286 4.448 4.170 -0.013 0.000 0.259 56 I C 1.429 177.534 176.117 -0.020 0.000 1.172 56 I CA 1.036 62.318 61.300 -0.030 0.000 1.478 56 I CB -0.470 37.505 38.000 -0.041 0.000 1.104 56 I HN 0.204 nan 8.210 nan 0.000 0.439 57 L N 0.326 121.533 121.223 -0.026 0.000 2.354 57 L HA 0.325 4.657 4.340 -0.013 0.000 0.269 57 L C 0.452 177.314 176.870 -0.014 0.000 1.005 57 L CA -0.594 54.237 54.840 -0.014 0.000 0.819 57 L CB 2.118 44.167 42.059 -0.015 0.000 1.311 57 L HN 0.047 nan 8.230 nan 0.000 0.423 58 T N -2.121 112.429 114.554 -0.006 0.000 2.816 58 T HA 0.328 4.670 4.350 -0.013 0.000 0.282 58 T C 1.032 175.730 174.700 -0.005 0.000 0.993 58 T CA 0.049 62.145 62.100 -0.005 0.000 0.994 58 T CB 1.454 70.321 68.868 -0.001 0.000 1.025 58 T HN 0.684 nan 8.240 nan 0.000 0.529 59 K N 0.479 120.876 120.400 -0.005 0.000 2.097 59 K HA -0.038 4.274 4.320 -0.013 0.000 0.205 59 K C 2.443 179.043 176.600 0.001 0.000 1.050 59 K CA 2.107 58.392 56.287 -0.003 0.000 0.938 59 K CB -1.776 30.722 32.500 -0.003 0.000 0.718 59 K HN 0.779 nan 8.250 nan 0.000 0.442 60 T N 0.777 115.332 114.554 0.002 0.000 2.777 60 T HA -0.099 4.243 4.350 -0.013 0.000 0.266 60 T C 1.831 176.536 174.700 0.008 0.000 1.040 60 T CA 1.384 63.487 62.100 0.005 0.000 1.141 60 T CB -0.143 68.728 68.868 0.005 0.000 0.868 60 T HN 0.669 nan 8.240 nan 0.000 0.444 61 E N 0.490 120.695 120.200 0.008 0.000 2.110 61 E HA -0.096 4.246 4.350 -0.013 0.000 0.193 61 E C 2.094 178.704 176.600 0.015 0.000 0.988 61 E CA 0.677 57.084 56.400 0.012 0.000 0.804 61 E CB -0.209 29.498 29.700 0.011 0.000 0.745 61 E HN 0.224 nan 8.360 nan 0.000 0.458 62 L N 1.536 122.765 121.223 0.011 0.000 2.056 62 L HA -0.176 4.156 4.340 -0.013 0.000 0.207 62 L C 1.851 178.731 176.870 0.018 0.000 1.078 62 L CA 1.798 56.645 54.840 0.013 0.000 0.749 62 L CB -0.143 41.918 42.059 0.004 0.000 0.901 62 L HN 0.022 nan 8.230 nan 0.000 0.433 63 E N -0.329 119.880 120.200 0.015 0.000 2.110 63 E HA -0.249 4.092 4.350 -0.013 0.000 0.193 63 E C 2.279 178.892 176.600 0.021 0.000 0.988 63 E CA 1.533 57.943 56.400 0.017 0.000 0.804 63 E CB -0.241 29.467 29.700 0.013 0.000 0.745 63 E HN 0.622 nan 8.360 nan 0.000 0.458 64 K N 1.334 121.747 120.400 0.021 0.000 2.002 64 K HA -0.134 4.178 4.320 -0.013 0.000 0.209 64 K C 1.869 178.488 176.600 0.032 0.000 1.048 64 K CA 1.528 57.829 56.287 0.024 0.000 0.930 64 K CB -1.105 31.408 32.500 0.021 0.000 0.714 64 K HN 0.069 nan 8.250 nan 0.000 0.438 65 I N 0.717 121.308 120.570 0.035 0.000 2.163 65 I HA -0.274 3.888 4.170 -0.013 0.000 0.243 65 I C 2.617 178.765 176.117 0.051 0.000 1.085 65 I CA 1.398 62.726 61.300 0.047 0.000 1.347 65 I CB -0.250 37.781 38.000 0.050 0.000 1.044 65 I HN 0.233 nan 8.210 nan 0.000 0.408 66 L N -0.320 120.930 121.223 0.044 0.000 2.046 66 L HA -0.224 4.108 4.340 -0.013 0.000 0.208 66 L C 2.736 179.633 176.870 0.046 0.000 1.077 66 L CA 1.473 56.341 54.840 0.046 0.000 0.747 66 L CB -0.688 41.393 42.059 0.036 0.000 0.896 66 L HN 0.267 nan 8.230 nan 0.000 0.432 67 S N 0.137 115.861 115.700 0.039 0.000 2.382 67 S HA -0.124 4.338 4.470 -0.013 0.000 0.228 67 S C 1.999 176.626 174.600 0.045 0.000 1.027 67 S CA 1.365 59.587 58.200 0.037 0.000 0.991 67 S CB -0.368 62.849 63.200 0.029 0.000 0.823 67 S HN 0.513 nan 8.310 nan 0.000 0.469 68 G N 1.539 110.368 108.800 0.048 0.000 2.402 68 G HA2 -0.070 3.882 3.960 -0.013 0.000 0.216 68 G HA3 -0.070 3.882 3.960 -0.013 0.000 0.216 68 G C 1.418 176.364 174.900 0.076 0.000 1.162 68 G CA 0.823 45.957 45.100 0.056 0.000 0.777 68 G HN 0.520 nan 8.290 nan 0.000 0.539 69 L N 0.309 121.581 121.223 0.081 0.000 2.083 69 L HA -0.065 4.267 4.340 -0.013 0.000 0.209 69 L C 2.905 179.837 176.870 0.102 0.000 1.083 69 L CA 1.026 55.926 54.840 0.099 0.000 0.752 69 L CB -0.359 41.754 42.059 0.089 0.000 0.899 69 L HN 0.158 nan 8.230 nan 0.000 0.433 70 E N 0.531 120.779 120.200 0.080 0.000 2.110 70 E HA -0.210 4.132 4.350 -0.013 0.000 0.193 70 E C 2.144 178.794 176.600 0.084 0.000 0.988 70 E CA 1.121 57.566 56.400 0.075 0.000 0.804 70 E CB -0.072 29.662 29.700 0.055 0.000 0.745 70 E HN 0.496 nan 8.360 nan 0.000 0.458 71 K N 0.353 120.800 120.400 0.078 0.000 2.097 71 K HA -0.018 4.294 4.320 -0.013 0.000 0.205 71 K C 2.288 178.951 176.600 0.105 0.000 1.050 71 K CA 0.693 57.023 56.287 0.071 0.000 0.938 71 K CB -0.057 32.472 32.500 0.050 0.000 0.718 71 K HN 0.105 nan 8.250 nan 0.000 0.442 72 I N 0.389 121.047 120.570 0.146 0.000 2.252 72 I HA -0.269 3.893 4.170 -0.013 0.000 0.245 72 I C 2.584 178.885 176.117 0.308 0.000 1.102 72 I CA 0.863 62.304 61.300 0.236 0.000 1.385 72 I CB -0.329 37.837 38.000 0.277 0.000 1.064 72 I HN 0.150 nan 8.210 nan 0.000 0.414 73 S N 0.552 116.395 115.700 0.238 0.000 2.370 73 S HA -0.209 4.253 4.470 -0.013 0.000 0.226 73 S C 2.016 176.745 174.600 0.214 0.000 1.033 73 S CA 1.483 59.819 58.200 0.227 0.000 1.011 73 S CB -0.154 63.125 63.200 0.131 0.000 0.852 73 S HN 0.335 nan 8.310 nan 0.000 0.457 74 E N 1.090 121.380 120.200 0.150 0.000 2.072 74 E HA -0.088 4.254 4.350 -0.013 0.000 0.191 74 E C 2.123 178.792 176.600 0.115 0.000 0.985 74 E CA 1.049 57.518 56.400 0.114 0.000 0.801 74 E CB -0.431 29.313 29.700 0.073 0.000 0.750 74 E HN 0.712 nan 8.360 nan 0.000 0.452 75 E N -0.481 119.780 120.200 0.101 0.000 2.085 75 E HA -0.194 4.148 4.350 -0.013 0.000 0.194 75 E C 2.049 178.689 176.600 0.067 0.000 0.994 75 E CA 1.015 57.437 56.400 0.037 0.000 0.801 75 E CB -0.260 29.429 29.700 -0.018 0.000 0.743 75 E HN 0.355 nan 8.360 nan 0.000 0.453 76 W N 0.751 122.127 121.300 0.127 0.000 2.379 76 W HA -0.164 4.488 4.660 -0.012 0.000 0.307 76 W C 2.998 179.538 176.519 0.034 0.000 1.200 76 W CA 1.046 58.422 57.345 0.051 0.000 1.297 76 W CB -0.509 28.919 29.460 -0.053 0.000 1.140 76 W HN 0.002 nan 8.180 nan 0.000 0.507 77 S N 0.563 116.430 115.700 0.278 0.000 2.365 77 S HA -0.198 4.263 4.470 -0.013 0.000 0.225 77 S C 1.833 176.505 174.600 0.121 0.000 1.039 77 S CA 1.523 59.819 58.200 0.161 0.000 1.033 77 S CB -0.289 62.983 63.200 0.118 0.000 0.887 77 S HN -0.005 nan 8.310 nan 0.000 0.447 78 K N 0.536 120.997 120.400 0.102 0.000 2.525 78 K HA 0.190 4.502 4.320 -0.013 0.000 0.192 78 K C 1.417 178.056 176.600 0.065 0.000 1.029 78 K CA 0.726 57.052 56.287 0.067 0.000 1.029 78 K CB -0.987 31.539 32.500 0.043 0.000 0.814 78 K HN 0.576 nan 8.250 nan 0.000 0.503 79 G N 1.524 110.383 108.800 0.098 0.000 2.176 79 G HA2 -0.272 3.679 3.960 -0.013 0.000 0.252 79 G HA3 -0.272 3.679 3.960 -0.013 0.000 0.252 79 G C 0.656 175.578 174.900 0.037 0.000 1.024 79 G CA 0.525 45.681 45.100 0.094 0.000 0.755 79 G HN 0.289 nan 8.290 nan 0.000 0.507 80 V N -3.124 116.790 119.914 0.001 0.000 3.621 80 V HA 0.603 4.715 4.120 -0.013 0.000 0.285 80 V C 1.133 177.141 176.094 -0.143 0.000 1.346 80 V CA -0.002 62.264 62.300 -0.057 0.000 1.104 80 V CB -0.390 31.400 31.823 -0.054 0.000 0.913 80 V HN 0.573 nan 8.190 nan 0.000 0.432 81 F N 2.218 121.936 119.950 -0.386 0.000 2.541 81 F HA 0.444 4.964 4.527 -0.012 0.000 0.378 81 F C 0.224 175.736 175.800 -0.480 0.000 1.068 81 F CA 0.113 57.726 58.000 -0.645 0.000 1.199 81 F CB 0.854 38.932 39.000 -1.537 0.000 1.091 81 F HN -0.051 nan 8.300 nan 0.000 0.555 82 V N 7.909 127.368 119.914 -0.758 0.000 2.364 82 V HA 0.181 4.293 4.120 -0.013 0.000 0.272 82 V C -0.036 175.837 176.094 -0.369 0.000 1.036 82 V CA -0.775 61.273 62.300 -0.419 0.000 0.880 82 V CB 0.862 32.482 31.823 -0.338 0.000 0.991 82 V HN 0.533 nan 8.190 nan 0.000 0.460 83 V N 6.151 126.054 119.914 -0.018 0.000 2.583 83 V HA 0.283 4.395 4.120 -0.013 0.000 0.287 83 V C 0.424 176.534 176.094 0.027 0.000 1.051 83 V CA -0.434 61.945 62.300 0.132 0.000 1.010 83 V CB 1.223 33.167 31.823 0.202 0.000 0.988 83 V HN 0.813 nan 8.190 nan 0.000 0.478 84 K N 2.807 123.229 120.400 0.038 0.000 2.156 84 K HA 0.516 4.828 4.320 -0.013 0.000 0.250 84 K C 1.187 177.799 176.600 0.021 0.000 0.955 84 K CA -0.168 56.122 56.287 0.005 0.000 0.855 84 K CB 1.420 33.911 32.500 -0.014 0.000 1.101 84 K HN 0.642 nan 8.250 nan 0.000 0.434 85 Q N 0.532 120.337 119.800 0.009 0.000 2.248 85 Q HA -0.180 4.152 4.340 -0.013 0.000 0.208 85 Q C 1.783 177.790 176.000 0.012 0.000 0.984 85 Q CA 2.576 58.385 55.803 0.010 0.000 0.875 85 Q CB -0.912 27.828 28.738 0.004 0.000 0.910 85 Q HN 0.770 nan 8.270 nan 0.000 0.433 86 S N -0.276 115.431 115.700 0.013 0.000 2.496 86 S HA 0.012 4.474 4.470 -0.013 0.000 0.224 86 S C 0.203 174.815 174.600 0.020 0.000 0.996 86 S CA 0.221 58.429 58.200 0.014 0.000 0.927 86 S CB -0.023 63.183 63.200 0.011 0.000 0.774 86 S HN 0.584 nan 8.310 nan 0.000 0.524 87 D N 2.687 123.106 120.400 0.032 0.000 2.359 87 D HA 0.347 4.979 4.640 -0.013 0.000 0.273 87 D C 1.279 177.585 176.300 0.011 0.000 1.362 87 D CA 0.707 54.731 54.000 0.041 0.000 1.010 87 D CB 0.663 41.514 40.800 0.086 0.000 1.090 87 D HN 0.669 nan 8.370 nan 0.000 0.521 88 E N 2.621 122.821 120.200 -0.001 0.000 2.208 88 E HA -0.044 4.298 4.350 -0.013 0.000 0.193 88 E C 0.587 177.150 176.600 -0.062 0.000 0.988 88 E CA 1.104 57.493 56.400 -0.019 0.000 0.828 88 E CB -0.400 29.299 29.700 -0.003 0.000 0.763 88 E HN 0.701 nan 8.360 nan 0.000 0.478 89 D N -3.715 116.638 120.400 -0.078 0.000 2.665 89 D HA 0.257 4.889 4.640 -0.013 0.000 0.287 89 D C 0.384 176.565 176.300 -0.199 0.000 1.266 89 D CA -0.478 53.414 54.000 -0.179 0.000 0.830 89 D CB 0.150 40.828 40.800 -0.203 0.000 1.356 89 D HN -0.038 nan 8.370 nan 0.000 0.437 90 I N 0.170 120.527 120.570 -0.355 0.000 2.361 90 I HA -0.153 4.008 4.170 -0.013 0.000 0.251 90 I C 1.610 177.594 176.117 -0.221 0.000 1.133 90 I CA 1.754 62.867 61.300 -0.313 0.000 1.413 90 I CB -0.563 37.175 38.000 -0.437 0.000 1.073 90 I HN 0.510 nan 8.210 nan 0.000 0.424 91 H N -1.154 117.871 119.070 -0.074 0.000 2.326 91 H HA -0.107 4.441 4.556 -0.014 0.000 0.301 91 H C 2.110 177.399 175.328 -0.065 0.000 1.081 91 H CA 1.794 57.793 56.048 -0.082 0.000 1.334 91 H CB -0.590 29.107 29.762 -0.107 0.000 1.385 91 H HN 0.245 nan 8.280 nan 0.000 0.504 92 T N 0.539 115.120 114.554 0.046 0.000 2.821 92 T HA -0.124 4.218 4.350 -0.013 0.000 0.267 92 T C 2.358 177.103 174.700 0.073 0.000 1.046 92 T CA 0.925 63.043 62.100 0.029 0.000 1.139 92 T CB -0.384 68.494 68.868 0.017 0.000 0.871 92 T HN 0.483 nan 8.240 nan 0.000 0.454 93 A N 2.520 125.400 122.820 0.100 0.000 1.865 93 A HA -0.174 4.138 4.320 -0.013 0.000 0.217 93 A C 2.273 180.047 177.584 0.317 0.000 1.191 93 A CA 1.648 53.826 52.037 0.235 0.000 0.623 93 A CB -0.709 18.450 19.000 0.265 0.000 0.826 93 A HN 0.366 nan 8.150 nan 0.000 0.444 94 N N -0.114 118.712 118.700 0.212 0.000 2.166 94 N HA -0.119 4.613 4.740 -0.013 0.000 0.186 94 N C 1.677 177.294 175.510 0.179 0.000 1.019 94 N CA 1.511 54.699 53.050 0.230 0.000 0.856 94 N CB -0.371 38.202 38.487 0.144 0.000 0.993 94 N HN 0.675 nan 8.380 nan 0.000 0.426 95 E N 0.422 120.688 120.200 0.109 0.000 2.072 95 E HA -0.129 4.213 4.350 -0.013 0.000 0.190 95 E C 2.026 178.672 176.600 0.077 0.000 0.982 95 E CA 0.419 56.859 56.400 0.068 0.000 0.803 95 E CB 0.022 29.723 29.700 0.001 0.000 0.755 95 E HN 0.308 nan 8.360 nan 0.000 0.453 96 R N 1.302 121.855 120.500 0.089 0.000 2.097 96 R HA -0.224 4.108 4.340 -0.013 0.000 0.236 96 R C 2.382 178.722 176.300 0.068 0.000 1.135 96 R CA 1.865 58.006 56.100 0.070 0.000 0.934 96 R CB -0.144 30.202 30.300 0.076 0.000 0.846 96 R HN -0.089 nan 8.270 nan 0.000 0.431 97 R N 0.731 121.303 120.500 0.120 0.000 2.105 97 R HA -0.136 4.196 4.340 -0.013 0.000 0.239 97 R C 2.216 178.560 176.300 0.073 0.000 1.135 97 R CA 1.552 57.701 56.100 0.081 0.000 0.967 97 R CB -0.945 29.484 30.300 0.215 0.000 0.861 97 R HN 0.391 nan 8.270 nan 0.000 0.442 98 L N 0.865 122.149 121.223 0.102 0.000 2.046 98 L HA -0.109 4.222 4.340 -0.013 0.000 0.208 98 L C 2.164 179.064 176.870 0.050 0.000 1.077 98 L CA 2.000 56.888 54.840 0.080 0.000 0.747 98 L CB -0.511 41.600 42.059 0.087 0.000 0.896 98 L HN 0.222 nan 8.230 nan 0.000 0.432 99 K N -0.665 119.761 120.400 0.043 0.000 2.148 99 K HA -0.165 4.147 4.320 -0.013 0.000 0.204 99 K C 1.851 178.459 176.600 0.014 0.000 1.050 99 K CA 1.449 57.753 56.287 0.028 0.000 0.942 99 K CB -0.006 32.509 32.500 0.025 0.000 0.724 99 K HN 0.481 nan 8.250 nan 0.000 0.446 100 E N 0.215 120.419 120.200 0.007 0.000 2.208 100 E HA -0.114 4.227 4.350 -0.013 0.000 0.193 100 E C 1.880 178.473 176.600 -0.011 0.000 0.988 100 E CA 0.672 57.064 56.400 -0.013 0.000 0.828 100 E CB 0.152 29.830 29.700 -0.038 0.000 0.763 100 E HN 0.297 nan 8.360 nan 0.000 0.478 101 L N 0.272 121.496 121.223 0.002 0.000 2.168 101 L HA 0.047 4.378 4.340 -0.013 0.000 0.203 101 L C 2.339 179.215 176.870 0.011 0.000 1.078 101 L CA 0.776 55.619 54.840 0.005 0.000 0.780 101 L CB 0.035 42.105 42.059 0.018 0.000 0.939 101 L HN 0.196 nan 8.230 nan 0.000 0.451 102 I N -4.352 116.229 120.570 0.018 0.000 4.227 102 I HA 0.529 4.691 4.170 -0.013 0.000 0.334 102 I C 0.816 176.943 176.117 0.017 0.000 1.341 102 I CA 0.139 61.450 61.300 0.019 0.000 1.123 102 I CB 0.596 38.612 38.000 0.026 0.000 1.097 102 I HN 0.159 nan 8.210 nan 0.000 0.399 103 G N 1.759 110.568 108.800 0.016 0.000 2.582 103 G HA2 -0.234 3.718 3.960 -0.013 0.000 0.222 103 G HA3 -0.234 3.718 3.960 -0.013 0.000 0.222 103 G C -0.056 174.855 174.900 0.020 0.000 1.311 103 G CA 0.081 45.190 45.100 0.015 0.000 0.915 103 G HN 0.185 nan 8.290 nan 0.000 0.528 104 D N -0.296 120.114 120.400 0.018 0.000 2.203 104 D HA -0.213 4.419 4.640 -0.013 0.000 0.199 104 D C 2.890 179.206 176.300 0.026 0.000 0.997 104 D CA 2.619 56.632 54.000 0.021 0.000 0.863 104 D CB -0.353 40.457 40.800 0.017 0.000 0.928 104 D HN 0.928 nan 8.370 nan 0.000 0.458 105 I N -1.457 119.128 120.570 0.026 0.000 2.700 105 I HA -0.019 4.143 4.170 -0.013 0.000 0.261 105 I C 2.483 178.624 176.117 0.040 0.000 1.219 105 I CA 0.858 62.175 61.300 0.030 0.000 1.463 105 I CB -1.792 36.223 38.000 0.025 0.000 1.092 105 I HN 0.075 nan 8.210 nan 0.000 0.452 106 A N 1.779 124.624 122.820 0.041 0.000 1.972 106 A HA 0.066 4.378 4.320 -0.013 0.000 0.219 106 A C 2.553 180.173 177.584 0.060 0.000 1.169 106 A CA 1.562 53.630 52.037 0.051 0.000 0.635 106 A CB -1.623 17.405 19.000 0.047 0.000 0.810 106 A HN 0.761 nan 8.150 nan 0.000 0.446 107 G N -0.276 108.556 108.800 0.053 0.000 2.470 107 G HA2 -0.212 3.740 3.960 -0.013 0.000 0.220 107 G HA3 -0.212 3.740 3.960 -0.013 0.000 0.220 107 G C 1.548 176.496 174.900 0.080 0.000 1.121 107 G CA 0.986 46.123 45.100 0.061 0.000 0.766 107 G HN 0.612 nan 8.290 nan 0.000 0.553 108 K N -0.493 119.950 120.400 0.072 0.000 2.288 108 K HA 0.086 4.397 4.320 -0.013 0.000 0.201 108 K C 2.219 178.890 176.600 0.117 0.000 1.048 108 K CA 0.235 56.569 56.287 0.078 0.000 0.956 108 K CB -0.129 32.403 32.500 0.053 0.000 0.746 108 K HN 0.273 nan 8.250 nan 0.000 0.461 109 L N 0.990 122.295 121.223 0.136 0.000 2.042 109 L HA -0.221 4.111 4.340 -0.013 0.000 0.210 109 L C 1.895 178.939 176.870 0.289 0.000 1.076 109 L CA 1.926 56.885 54.840 0.198 0.000 0.749 109 L CB -0.518 41.639 42.059 0.164 0.000 0.893 109 L HN 0.303 nan 8.230 nan 0.000 0.432 110 H N -1.140 117.984 119.070 0.090 0.000 2.547 110 H HA 0.061 4.609 4.556 -0.014 0.000 0.266 110 H C -0.127 175.243 175.328 0.069 0.000 0.988 110 H CA 0.126 56.194 56.048 0.034 0.000 1.147 110 H CB -0.029 29.726 29.762 -0.011 0.000 1.365 110 H HN 0.310 nan 8.280 nan 0.000 0.589 111 T N -0.019 114.620 114.554 0.143 0.000 2.831 111 T HA 0.085 4.427 4.350 -0.013 0.000 0.291 111 T C 1.290 176.048 174.700 0.097 0.000 0.981 111 T CA 0.817 62.966 62.100 0.081 0.000 1.174 111 T CB 0.549 69.466 68.868 0.081 0.000 0.929 111 T HN 0.640 nan 8.240 nan 0.000 0.532 112 G N 2.969 111.766 108.800 -0.006 0.000 2.212 112 G HA2 -0.302 3.650 3.960 -0.013 0.000 0.266 112 G HA3 -0.302 3.650 3.960 -0.013 0.000 0.266 112 G C 0.297 175.140 174.900 -0.096 0.000 0.978 112 G CA 0.556 45.657 45.100 0.003 0.000 0.632 112 G HN 0.831 nan 8.290 nan 0.000 0.537 113 R N 0.379 120.685 120.500 -0.323 0.000 2.573 113 R HA 0.673 5.005 4.340 -0.013 0.000 0.272 113 R C -0.108 175.739 176.300 -0.755 0.000 1.009 113 R CA 0.298 56.025 56.100 -0.621 0.000 1.059 113 R CB 1.241 30.983 30.300 -0.931 0.000 1.112 113 R HN 0.322 nan 8.270 nan 0.000 0.517 114 S N 0.390 115.806 115.700 -0.472 0.000 2.570 114 S HA 0.343 4.805 4.470 -0.013 0.000 0.286 114 S C 0.550 175.067 174.600 -0.139 0.000 1.099 114 S CA -0.877 57.159 58.200 -0.273 0.000 0.913 114 S CB 1.653 64.729 63.200 -0.206 0.000 1.085 114 S HN 0.682 nan 8.310 nan 0.000 0.480 115 R N 2.088 122.539 120.500 -0.081 0.000 2.193 115 R HA -0.025 4.306 4.340 -0.013 0.000 0.229 115 R C 1.169 177.289 176.300 -0.299 0.000 1.110 115 R CA 1.121 57.085 56.100 -0.228 0.000 0.988 115 R CB -1.113 29.085 30.300 -0.171 0.000 0.871 115 R HN 0.612 nan 8.270 nan 0.000 0.458 116 N N 1.322 119.842 118.700 -0.300 0.000 2.058 116 N HA -0.156 4.576 4.740 -0.013 0.000 0.191 116 N C 1.287 176.692 175.510 -0.174 0.000 1.037 116 N CA 1.793 54.657 53.050 -0.311 0.000 0.848 116 N CB -0.432 37.869 38.487 -0.309 0.000 1.021 116 N HN 0.400 nan 8.380 nan 0.000 0.422 117 D N 0.090 120.387 120.400 -0.171 0.000 2.289 117 D HA -0.116 4.516 4.640 -0.013 0.000 0.207 117 D C 1.657 177.861 176.300 -0.160 0.000 0.966 117 D CA 0.513 54.427 54.000 -0.143 0.000 0.868 117 D CB -0.383 40.330 40.800 -0.145 0.000 0.943 117 D HN 0.387 nan 8.370 nan 0.000 0.514 118 Q N 0.529 120.201 119.800 -0.214 0.000 2.079 118 Q HA -0.092 4.240 4.340 -0.013 0.000 0.200 118 Q C 2.189 178.080 176.000 -0.181 0.000 0.974 118 Q CA 1.044 56.708 55.803 -0.233 0.000 0.840 118 Q CB 0.032 28.573 28.738 -0.329 0.000 0.898 118 Q HN 0.146 nan 8.270 nan 0.000 0.430 119 V N 0.524 120.322 119.914 -0.194 0.000 2.358 119 V HA -0.175 3.937 4.120 -0.013 0.000 0.246 119 V C 2.248 178.392 176.094 0.083 0.000 1.047 119 V CA 1.729 64.037 62.300 0.012 0.000 1.035 119 V CB -0.046 31.834 31.823 0.095 0.000 0.658 119 V HN 0.532 nan 8.190 nan 0.000 0.452 120 V N -2.600 117.345 119.914 0.052 0.000 2.667 120 V HA -0.143 3.969 4.120 -0.013 0.000 0.252 120 V C 2.322 178.419 176.094 0.005 0.000 1.065 120 V CA 2.252 64.600 62.300 0.080 0.000 1.083 120 V CB -1.643 30.216 31.823 0.061 0.000 0.692 120 V HN 0.531 nan 8.190 nan 0.000 0.468 121 T N 0.722 115.267 114.554 -0.015 0.000 2.737 121 T HA -0.153 4.189 4.350 -0.013 0.000 0.265 121 T C 1.649 176.423 174.700 0.124 0.000 1.038 121 T CA 1.984 64.097 62.100 0.021 0.000 1.144 121 T CB -0.472 68.389 68.868 -0.011 0.000 0.866 121 T HN 0.541 nan 8.240 nan 0.000 0.434 122 D N 1.000 121.464 120.400 0.106 0.000 2.104 122 D HA -0.061 4.571 4.640 -0.013 0.000 0.194 122 D C 2.018 178.426 176.300 0.180 0.000 0.994 122 D CA 0.673 54.755 54.000 0.136 0.000 0.830 122 D CB -0.553 40.330 40.800 0.139 0.000 0.959 122 D HN 0.145 nan 8.370 nan 0.000 0.452 123 L N 1.093 122.425 121.223 0.182 0.000 2.046 123 L HA -0.134 4.198 4.340 -0.013 0.000 0.208 123 L C 1.879 178.910 176.870 0.269 0.000 1.077 123 L CA 1.749 56.735 54.840 0.243 0.000 0.747 123 L CB -0.261 41.961 42.059 0.271 0.000 0.896 123 L HN -0.091 nan 8.230 nan 0.000 0.432 124 K N -0.936 119.545 120.400 0.136 0.000 2.097 124 K HA -0.104 4.208 4.320 -0.013 0.000 0.205 124 K C 2.087 178.740 176.600 0.089 0.000 1.050 124 K CA 1.274 57.595 56.287 0.058 0.000 0.938 124 K CB -0.236 32.236 32.500 -0.048 0.000 0.718 124 K HN 0.327 nan 8.250 nan 0.000 0.442 125 L N 0.067 121.366 121.223 0.126 0.000 2.046 125 L HA -0.172 4.160 4.340 -0.013 0.000 0.208 125 L C 2.393 179.276 176.870 0.022 0.000 1.077 125 L CA 1.130 55.969 54.840 -0.002 0.000 0.747 125 L CB -0.393 41.693 42.059 0.044 0.000 0.896 125 L HN 0.114 nan 8.230 nan 0.000 0.432 126 F N 0.506 120.453 119.950 -0.005 0.000 2.102 126 F HA -0.269 4.252 4.527 -0.010 0.000 0.298 126 F C 2.459 178.247 175.800 -0.020 0.000 1.105 126 F CA 1.678 59.682 58.000 0.006 0.000 1.239 126 F CB -0.134 38.916 39.000 0.085 0.000 0.991 126 F HN -0.063 nan 8.300 nan 0.000 0.474 127 M N 0.033 119.676 119.600 0.070 0.000 2.229 127 M HA -0.184 4.288 4.480 -0.013 0.000 0.264 127 M C 2.298 178.477 176.300 -0.202 0.000 1.063 127 M CA 1.607 56.833 55.300 -0.123 0.000 1.114 127 M CB -0.456 32.135 32.600 -0.015 0.000 1.387 127 M HN 0.116 nan 8.290 nan 0.000 0.420 128 K N 0.515 120.825 120.400 -0.150 0.000 2.057 128 K HA -0.161 4.151 4.320 -0.013 0.000 0.207 128 K C 1.595 178.077 176.600 -0.196 0.000 1.049 128 K CA 1.410 57.596 56.287 -0.168 0.000 0.931 128 K CB 0.049 32.426 32.500 -0.206 0.000 0.714 128 K HN 0.295 nan 8.250 nan 0.000 0.440 129 N N 0.298 118.857 118.700 -0.234 0.000 2.142 129 N HA -0.092 4.640 4.740 -0.013 0.000 0.186 129 N C 1.832 177.180 175.510 -0.271 0.000 1.023 129 N CA 1.281 54.188 53.050 -0.239 0.000 0.852 129 N CB -0.363 37.977 38.487 -0.246 0.000 0.998 129 N HN 0.083 nan 8.380 nan 0.000 0.424 130 S N 0.997 116.456 115.700 -0.402 0.000 2.368 130 S HA -0.000 4.462 4.470 -0.013 0.000 0.224 130 S C 1.913 176.423 174.600 -0.150 0.000 1.029 130 S CA 0.544 58.541 58.200 -0.339 0.000 0.988 130 S CB -0.141 62.758 63.200 -0.503 0.000 0.838 130 S HN 0.106 nan 8.310 nan 0.000 0.462 131 L N 1.528 122.661 121.223 -0.150 0.000 2.201 131 L HA 0.003 4.335 4.340 -0.013 0.000 0.212 131 L C 2.549 179.379 176.870 -0.066 0.000 1.105 131 L CA 1.263 56.066 54.840 -0.061 0.000 0.775 131 L CB -1.015 40.990 42.059 -0.090 0.000 0.913 131 L HN 0.319 nan 8.230 nan 0.000 0.440 132 S N -0.620 115.017 115.700 -0.104 0.000 2.368 132 S HA -0.115 4.346 4.470 -0.013 0.000 0.224 132 S C 2.075 176.613 174.600 -0.104 0.000 1.029 132 S CA 1.026 59.165 58.200 -0.101 0.000 0.988 132 S CB -0.181 62.950 63.200 -0.115 0.000 0.838 132 S HN 0.377 nan 8.310 nan 0.000 0.462 133 I N 0.984 121.490 120.570 -0.107 0.000 2.252 133 I HA -0.112 4.050 4.170 -0.013 0.000 0.245 133 I C 2.157 178.208 176.117 -0.112 0.000 1.102 133 I CA 1.112 62.331 61.300 -0.136 0.000 1.385 133 I CB -0.300 37.656 38.000 -0.075 0.000 1.064 133 I HN 0.333 nan 8.210 nan 0.000 0.414 134 I N -0.170 120.426 120.570 0.044 0.000 2.315 134 I HA -0.298 3.864 4.170 -0.013 0.000 0.248 134 I C 2.774 178.961 176.117 0.116 0.000 1.117 134 I CA 1.206 62.611 61.300 0.175 0.000 1.404 134 I CB -0.327 37.834 38.000 0.270 0.000 1.071 134 I HN 0.209 nan 8.210 nan 0.000 0.419 135 S N 0.357 116.077 115.700 0.033 0.000 2.359 135 S HA -0.229 4.233 4.470 -0.013 0.000 0.224 135 S C 2.108 176.700 174.600 -0.014 0.000 1.035 135 S CA 2.440 60.646 58.200 0.010 0.000 1.018 135 S CB -0.391 62.788 63.200 -0.035 0.000 0.876 135 S HN 0.430 nan 8.310 nan 0.000 0.448 136 T N 1.499 115.994 114.554 -0.097 0.000 2.720 136 T HA -0.126 4.215 4.350 -0.013 0.000 0.268 136 T C 1.650 176.296 174.700 -0.090 0.000 1.037 136 T CA 1.727 63.743 62.100 -0.141 0.000 1.144 136 T CB -0.605 68.104 68.868 -0.265 0.000 0.864 136 T HN 0.529 nan 8.240 nan 0.000 0.444 137 H N 0.503 119.592 119.070 0.033 0.000 2.357 137 H HA 0.096 4.646 4.556 -0.010 0.000 0.301 137 H C 2.356 177.705 175.328 0.036 0.000 1.082 137 H CA 0.681 56.749 56.048 0.035 0.000 1.342 137 H CB -0.726 29.063 29.762 0.044 0.000 1.389 137 H HN 0.167 nan 8.280 nan 0.000 0.511 138 L N 0.992 122.319 121.223 0.174 0.000 2.017 138 L HA -0.134 4.198 4.340 -0.013 0.000 0.208 138 L C 2.186 179.101 176.870 0.076 0.000 1.073 138 L CA 1.321 56.237 54.840 0.126 0.000 0.745 138 L CB -0.875 41.279 42.059 0.157 0.000 0.894 138 L HN 0.219 nan 8.230 nan 0.000 0.432 139 L N -0.271 120.985 121.223 0.056 0.000 2.131 139 L HA -0.229 4.103 4.340 -0.013 0.000 0.210 139 L C 2.597 179.483 176.870 0.027 0.000 1.092 139 L CA 1.089 55.947 54.840 0.029 0.000 0.759 139 L CB -0.366 41.700 42.059 0.011 0.000 0.903 139 L HN 0.381 nan 8.230 nan 0.000 0.435 140 Q N 0.437 120.263 119.800 0.043 0.000 2.123 140 Q HA -0.166 4.165 4.340 -0.013 0.000 0.199 140 Q C 2.128 178.146 176.000 0.031 0.000 0.966 140 Q CA 1.442 57.271 55.803 0.043 0.000 0.845 140 Q CB -0.204 28.579 28.738 0.076 0.000 0.907 140 Q HN 0.461 nan 8.270 nan 0.000 0.439 141 L N -0.279 120.963 121.223 0.032 0.000 2.017 141 L HA -0.151 4.181 4.340 -0.013 0.000 0.208 141 L C 2.119 178.981 176.870 -0.013 0.000 1.073 141 L CA 1.413 56.254 54.840 0.001 0.000 0.745 141 L CB -0.286 41.773 42.059 0.000 0.000 0.894 141 L HN 0.361 nan 8.230 nan 0.000 0.432 142 I N -0.010 120.557 120.570 -0.004 0.000 2.163 142 I HA -0.374 3.788 4.170 -0.013 0.000 0.243 142 I C 2.633 178.738 176.117 -0.020 0.000 1.085 142 I CA 1.521 62.810 61.300 -0.018 0.000 1.347 142 I CB -0.439 37.556 38.000 -0.008 0.000 1.044 142 I HN 0.305 nan 8.210 nan 0.000 0.408 143 K N 0.700 121.096 120.400 -0.007 0.000 2.097 143 K HA -0.177 4.135 4.320 -0.013 0.000 0.206 143 K C 2.037 178.634 176.600 -0.006 0.000 1.049 143 K CA 1.895 58.179 56.287 -0.005 0.000 0.933 143 K CB -0.065 32.438 32.500 0.004 0.000 0.717 143 K HN 0.261 nan 8.250 nan 0.000 0.442 144 T N 1.748 116.298 114.554 -0.006 0.000 2.746 144 T HA -0.107 4.235 4.350 -0.013 0.000 0.267 144 T C 1.800 176.491 174.700 -0.015 0.000 1.039 144 T CA 1.230 63.328 62.100 -0.004 0.000 1.142 144 T CB -0.082 68.781 68.868 -0.009 0.000 0.866 144 T HN 0.156 nan 8.240 nan 0.000 0.444 145 L N 0.527 121.728 121.223 -0.037 0.000 2.027 145 L HA -0.058 4.274 4.340 -0.013 0.000 0.206 145 L C 2.678 179.512 176.870 -0.059 0.000 1.074 145 L CA 0.807 55.608 54.840 -0.065 0.000 0.745 145 L CB -0.630 41.371 42.059 -0.096 0.000 0.898 145 L HN 0.124 nan 8.230 nan 0.000 0.433 146 V N -0.446 119.441 119.914 -0.046 0.000 2.295 146 V HA -0.244 3.868 4.120 -0.013 0.000 0.246 146 V C 2.544 178.629 176.094 -0.016 0.000 1.049 146 V CA 1.647 63.925 62.300 -0.037 0.000 1.024 146 V CB -0.509 31.298 31.823 -0.028 0.000 0.648 146 V HN 0.422 nan 8.190 nan 0.000 0.447 147 E N 0.060 120.258 120.200 -0.003 0.000 2.110 147 E HA -0.223 4.119 4.350 -0.013 0.000 0.193 147 E C 2.285 178.901 176.600 0.028 0.000 0.988 147 E CA 1.253 57.661 56.400 0.013 0.000 0.804 147 E CB -0.352 29.358 29.700 0.017 0.000 0.745 147 E HN 0.564 nan 8.360 nan 0.000 0.458 148 R N 0.694 121.211 120.500 0.029 0.000 2.092 148 R HA -0.040 4.292 4.340 -0.013 0.000 0.231 148 R C 2.222 178.562 176.300 0.067 0.000 1.119 148 R CA 1.256 57.396 56.100 0.066 0.000 0.970 148 R CB -0.163 30.188 30.300 0.085 0.000 0.864 148 R HN 0.127 nan 8.270 nan 0.000 0.440 149 A N 0.794 123.618 122.820 0.006 0.000 1.908 149 A HA -0.137 4.174 4.320 -0.013 0.000 0.218 149 A C 2.366 179.970 177.584 0.034 0.000 1.181 149 A CA 1.755 53.786 52.037 -0.011 0.000 0.627 149 A CB -0.869 18.094 19.000 -0.062 0.000 0.818 149 A HN 0.545 nan 8.150 nan 0.000 0.445 150 A N -0.109 122.728 122.820 0.028 0.000 1.877 150 A HA -0.086 4.225 4.320 -0.013 0.000 0.216 150 A C 2.134 179.751 177.584 0.054 0.000 1.186 150 A CA 1.567 53.625 52.037 0.035 0.000 0.620 150 A CB -0.598 18.417 19.000 0.025 0.000 0.822 150 A HN 0.503 nan 8.150 nan 0.000 0.443 151 I N -0.467 120.142 120.570 0.064 0.000 2.252 151 I HA -0.202 3.960 4.170 -0.013 0.000 0.245 151 I C 1.519 177.694 176.117 0.096 0.000 1.102 151 I CA 1.360 62.704 61.300 0.073 0.000 1.385 151 I CB -0.280 37.766 38.000 0.076 0.000 1.064 151 I HN 0.373 nan 8.210 nan 0.000 0.414 152 E N 0.510 120.795 120.200 0.141 0.000 2.370 152 E HA 0.009 4.351 4.350 -0.013 0.000 0.194 152 E C 1.458 178.175 176.600 0.194 0.000 1.057 152 E CA -0.205 56.313 56.400 0.196 0.000 1.011 152 E CB 0.262 30.171 29.700 0.348 0.000 1.132 152 E HN 0.296 nan 8.360 nan 0.000 0.450 153 I N 1.700 122.345 120.570 0.125 0.000 2.530 153 I HA -0.239 3.922 4.170 -0.013 0.000 0.257 153 I C 1.106 177.283 176.117 0.100 0.000 1.179 153 I CA 1.512 62.873 61.300 0.102 0.000 1.440 153 I CB 0.028 38.068 38.000 0.067 0.000 1.087 153 I HN 0.024 nan 8.210 nan 0.000 0.440 154 D N -0.280 120.175 120.400 0.092 0.000 2.349 154 D HA 0.089 4.721 4.640 -0.013 0.000 0.215 154 D C 0.666 177.010 176.300 0.073 0.000 1.016 154 D CA 0.218 54.262 54.000 0.074 0.000 0.870 154 D CB 0.093 40.926 40.800 0.056 0.000 0.917 154 D HN 0.116 nan 8.370 nan 0.000 0.524 155 V N 1.961 121.933 119.914 0.097 0.000 2.572 155 V HA 0.110 4.222 4.120 -0.013 0.000 0.291 155 V C 0.583 176.721 176.094 0.074 0.000 1.039 155 V CA 0.067 62.403 62.300 0.061 0.000 1.055 155 V CB 1.106 32.959 31.823 0.050 0.000 0.969 155 V HN -0.046 nan 8.190 nan 0.000 0.482 156 I N 6.207 126.771 120.570 -0.009 0.000 2.545 156 I HA 0.654 4.816 4.170 -0.013 0.000 0.292 156 I C -0.341 175.683 176.117 -0.156 0.000 1.040 156 I CA -0.477 60.806 61.300 -0.028 0.000 1.068 156 I CB 1.750 39.750 38.000 -0.001 0.000 1.251 156 I HN 0.587 nan 8.210 nan 0.000 0.424 157 L N 4.379 125.499 121.223 -0.171 0.000 2.510 157 L HA 0.812 5.144 4.340 -0.013 0.000 0.252 157 L C -3.027 173.690 176.870 -0.256 0.000 1.091 157 L CA -2.225 52.414 54.840 -0.335 0.000 0.888 157 L CB 1.963 43.689 42.059 -0.556 0.000 1.507 157 L HN 0.139 nan 8.230 nan 0.000 0.407 158 P HA 0.278 nan 4.420 nan 0.000 0.275 158 P C -0.539 176.597 177.300 -0.272 0.000 1.227 158 P CA 0.068 62.979 63.100 -0.314 0.000 0.781 158 P CB 1.076 32.515 31.700 -0.434 0.000 0.906 159 G N 1.885 110.548 108.800 -0.229 0.000 2.377 159 G HA2 0.493 4.445 3.960 -0.013 0.000 0.299 159 G HA3 0.493 4.445 3.960 -0.013 0.000 0.299 159 G C -1.512 173.287 174.900 -0.167 0.000 1.150 159 G CA -0.138 44.927 45.100 -0.059 0.000 0.847 159 G HN 0.323 nan 8.290 nan 0.000 0.501 160 Y N 0.584 120.968 120.300 0.140 0.000 2.468 160 Y HA 0.473 5.015 4.550 -0.014 0.000 0.342 160 Y C -0.225 175.732 175.900 0.094 0.000 1.021 160 Y CA -0.993 57.197 58.100 0.151 0.000 1.079 160 Y CB 2.599 41.200 38.460 0.234 0.000 1.226 160 Y HN 0.599 nan 8.280 nan 0.000 0.460 161 D N 1.082 121.615 120.400 0.222 0.000 2.964 161 D HA 0.216 4.847 4.640 -0.013 0.000 0.234 161 D C -0.340 176.015 176.300 0.093 0.000 1.223 161 D CA -0.644 53.376 54.000 0.033 0.000 0.889 161 D CB 0.955 41.724 40.800 -0.051 0.000 1.609 161 D HN 0.837 nan 8.370 nan 0.000 0.523 162 H N 1.490 120.646 119.070 0.144 0.000 2.958 162 H HA -0.183 4.365 4.556 -0.013 0.000 0.274 162 H C 0.791 176.216 175.328 0.161 0.000 1.184 162 H CA 0.724 56.846 56.048 0.123 0.000 1.143 162 H CB -1.245 28.579 29.762 0.104 0.000 1.297 162 H HN 0.515 nan 8.280 nan 0.000 0.356 163 L N -1.110 120.283 121.223 0.283 0.000 3.843 163 L HA -0.263 4.069 4.340 -0.013 0.000 0.411 163 L C -0.071 177.072 176.870 0.455 0.000 1.205 163 L CA 1.503 56.534 54.840 0.317 0.000 0.945 163 L CB -0.420 41.753 42.059 0.189 0.000 1.929 163 L HN 0.411 nan 8.230 nan 0.000 0.934 164 Q N 0.405 120.483 119.800 0.464 0.000 2.342 164 Q HA 0.395 4.727 4.340 -0.013 0.000 0.267 164 Q C -0.025 176.121 176.000 0.243 0.000 1.038 164 Q CA -0.731 55.282 55.803 0.349 0.000 0.832 164 Q CB 1.805 30.683 28.738 0.233 0.000 1.323 164 Q HN 0.236 nan 8.270 nan 0.000 0.448 165 K N 1.093 121.532 120.400 0.065 0.000 2.436 165 K HA 0.162 4.474 4.320 -0.013 0.000 0.282 165 K C 0.327 176.857 176.600 -0.116 0.000 1.044 165 K CA 0.202 56.333 56.287 -0.260 0.000 1.028 165 K CB 0.676 33.062 32.500 -0.190 0.000 0.919 165 K HN 0.673 nan 8.250 nan 0.000 0.474 166 A N 3.862 126.591 122.820 -0.152 0.000 1.983 166 A HA 0.004 4.316 4.320 -0.013 0.000 0.207 166 A C 0.260 177.832 177.584 -0.019 0.000 1.412 166 A CA 0.560 52.578 52.037 -0.032 0.000 0.750 166 A CB 0.314 19.317 19.000 0.006 0.000 1.047 166 A HN 0.801 nan 8.150 nan 0.000 0.504 167 Q N -1.249 118.517 119.800 -0.056 0.000 2.522 167 Q HA 0.503 4.835 4.340 -0.013 0.000 0.285 167 Q C -3.280 172.696 176.000 -0.041 0.000 0.982 167 Q CA -2.108 53.693 55.803 -0.004 0.000 0.805 167 Q CB 1.551 30.313 28.738 0.040 0.000 1.457 167 Q HN 0.029 nan 8.270 nan 0.000 0.394 168 P HA 0.258 nan 4.420 nan 0.000 0.271 168 P C -0.805 176.493 177.300 -0.003 0.000 1.216 168 P CA 0.055 63.152 63.100 -0.006 0.000 0.776 168 P CB 0.385 32.154 31.700 0.115 0.000 0.881 169 I N -1.628 118.930 120.570 -0.020 0.000 3.095 169 I HA 0.597 4.759 4.170 -0.013 0.000 0.310 169 I C -0.694 175.449 176.117 0.043 0.000 1.196 169 I CA -1.696 59.602 61.300 -0.003 0.000 0.985 169 I CB 2.450 40.446 38.000 -0.006 0.000 1.250 169 I HN 0.025 nan 8.210 nan 0.000 0.446 170 R N 2.323 122.864 120.500 0.068 0.000 2.390 170 R HA 0.108 4.439 4.340 -0.013 0.000 0.291 170 R C 0.633 177.045 176.300 0.186 0.000 1.070 170 R CA -0.350 55.819 56.100 0.114 0.000 1.014 170 R CB 1.039 31.397 30.300 0.097 0.000 1.007 170 R HN 0.888 nan 8.270 nan 0.000 0.466 171 W N 3.269 124.579 121.300 0.016 0.000 2.350 171 W HA -0.216 4.436 4.660 -0.012 0.000 0.289 171 W C 0.564 177.183 176.519 0.166 0.000 1.215 171 W CA 1.468 58.852 57.345 0.065 0.000 1.236 171 W CB 0.108 29.569 29.460 0.002 0.000 1.130 171 W HN 0.492 nan 8.180 nan 0.000 0.541 172 S N 0.624 116.362 115.700 0.065 0.000 2.423 172 S HA -0.264 4.197 4.470 -0.013 0.000 0.231 172 S C 1.549 176.102 174.600 -0.079 0.000 1.014 172 S CA 1.752 59.904 58.200 -0.079 0.000 0.965 172 S CB -0.363 62.844 63.200 0.012 0.000 0.785 172 S HN 0.343 nan 8.310 nan 0.000 0.495 173 Q N 0.801 120.598 119.800 -0.004 0.000 2.119 173 Q HA -0.056 4.276 4.340 -0.013 0.000 0.201 173 Q C 1.703 177.676 176.000 -0.045 0.000 0.972 173 Q CA 1.393 57.183 55.803 -0.022 0.000 0.847 173 Q CB -0.483 28.258 28.738 0.005 0.000 0.903 173 Q HN 0.548 nan 8.270 nan 0.000 0.433 174 F N -0.025 119.835 119.950 -0.150 0.000 2.102 174 F HA -0.123 4.397 4.527 -0.012 0.000 0.298 174 F C 1.488 177.143 175.800 -0.242 0.000 1.105 174 F CA 1.424 59.326 58.000 -0.163 0.000 1.239 174 F CB -0.296 38.660 39.000 -0.073 0.000 0.991 174 F HN 0.109 nan 8.300 nan 0.000 0.474 175 L N 0.054 121.004 121.223 -0.454 0.000 2.042 175 L HA -0.248 4.084 4.340 -0.013 0.000 0.210 175 L C 2.511 179.170 176.870 -0.353 0.000 1.076 175 L CA 1.338 55.876 54.840 -0.503 0.000 0.749 175 L CB -0.862 40.929 42.059 -0.446 0.000 0.893 175 L HN 0.250 nan 8.230 nan 0.000 0.432 176 L N -0.443 120.621 121.223 -0.265 0.000 2.201 176 L HA -0.158 4.174 4.340 -0.013 0.000 0.212 176 L C 2.872 179.596 176.870 -0.243 0.000 1.105 176 L CA 1.192 55.911 54.840 -0.201 0.000 0.775 176 L CB -0.580 41.398 42.059 -0.135 0.000 0.913 176 L HN 0.404 nan 8.230 nan 0.000 0.440 177 S N -1.322 114.175 115.700 -0.338 0.000 2.368 177 S HA -0.227 4.235 4.470 -0.013 0.000 0.225 177 S C 1.949 176.266 174.600 -0.471 0.000 1.030 177 S CA 0.989 58.953 58.200 -0.395 0.000 0.999 177 S CB -0.559 62.363 63.200 -0.464 0.000 0.844 177 S HN 0.452 nan 8.310 nan 0.000 0.459 178 H N 1.805 120.640 119.070 -0.390 0.000 2.363 178 H HA 0.236 4.784 4.556 -0.014 0.000 0.301 178 H C 2.712 177.870 175.328 -0.284 0.000 1.074 178 H CA 1.251 57.080 56.048 -0.365 0.000 1.354 178 H CB -0.882 28.623 29.762 -0.428 0.000 1.397 178 H HN 0.595 nan 8.280 nan 0.000 0.516 179 A N 0.826 123.560 122.820 -0.142 0.000 1.908 179 A HA -0.129 4.183 4.320 -0.013 0.000 0.218 179 A C 2.820 180.332 177.584 -0.120 0.000 1.181 179 A CA 1.721 53.688 52.037 -0.116 0.000 0.627 179 A CB -0.871 18.063 19.000 -0.111 0.000 0.818 179 A HN 0.210 nan 8.150 nan 0.000 0.445 180 V N -0.258 119.566 119.914 -0.150 0.000 2.358 180 V HA -0.228 3.884 4.120 -0.013 0.000 0.246 180 V C 3.047 179.046 176.094 -0.158 0.000 1.047 180 V CA 1.890 64.110 62.300 -0.133 0.000 1.035 180 V CB -1.245 30.497 31.823 -0.135 0.000 0.658 180 V HN 0.624 nan 8.190 nan 0.000 0.452 181 A N -0.129 122.534 122.820 -0.261 0.000 1.902 181 A HA -0.156 4.155 4.320 -0.013 0.000 0.217 181 A C 2.192 179.598 177.584 -0.297 0.000 1.181 181 A CA 1.764 53.542 52.037 -0.430 0.000 0.623 181 A CB -0.582 17.897 19.000 -0.869 0.000 0.818 181 A HN 0.506 nan 8.150 nan 0.000 0.443 182 L N -0.747 120.363 121.223 -0.188 0.000 2.191 182 L HA -0.147 4.185 4.340 -0.013 0.000 0.212 182 L C 2.643 179.530 176.870 0.028 0.000 1.103 182 L CA 1.531 56.362 54.840 -0.016 0.000 0.769 182 L CB -0.706 41.343 42.059 -0.016 0.000 0.908 182 L HN 0.328 nan 8.230 nan 0.000 0.438 183 T N -0.774 113.771 114.554 -0.015 0.000 2.821 183 T HA -0.123 4.219 4.350 -0.013 0.000 0.267 183 T C 2.030 176.750 174.700 0.034 0.000 1.046 183 T CA 1.020 63.124 62.100 0.006 0.000 1.139 183 T CB -0.070 68.787 68.868 -0.020 0.000 0.871 183 T HN 0.300 nan 8.240 nan 0.000 0.454 184 R N 0.893 121.414 120.500 0.034 0.000 2.115 184 R HA -0.044 4.288 4.340 -0.013 0.000 0.230 184 R C 2.021 178.404 176.300 0.137 0.000 1.111 184 R CA 1.162 57.304 56.100 0.070 0.000 0.976 184 R CB -0.189 30.153 30.300 0.069 0.000 0.870 184 R HN 0.366 nan 8.270 nan 0.000 0.445 185 D N 0.027 120.541 120.400 0.190 0.000 2.117 185 D HA -0.131 4.500 4.640 -0.013 0.000 0.197 185 D C 1.825 178.311 176.300 0.310 0.000 0.987 185 D CA 1.225 55.405 54.000 0.300 0.000 0.829 185 D CB -0.225 40.750 40.800 0.290 0.000 0.961 185 D HN 0.031 nan 8.370 nan 0.000 0.460 186 S N 0.177 115.987 115.700 0.184 0.000 2.368 186 S HA -0.193 4.269 4.470 -0.013 0.000 0.225 186 S C 1.839 176.461 174.600 0.036 0.000 1.030 186 S CA 1.329 59.590 58.200 0.103 0.000 0.999 186 S CB -0.039 63.200 63.200 0.065 0.000 0.844 186 S HN 0.225 nan 8.310 nan 0.000 0.459 187 E N 0.236 120.464 120.200 0.048 0.000 2.077 187 E HA -0.133 4.209 4.350 -0.013 0.000 0.193 187 E C 2.408 179.017 176.600 0.015 0.000 0.989 187 E CA 0.887 57.301 56.400 0.024 0.000 0.800 187 E CB -0.032 29.687 29.700 0.031 0.000 0.746 187 E HN 0.453 nan 8.360 nan 0.000 0.452 188 R N 0.279 120.812 120.500 0.055 0.000 2.092 188 R HA -0.089 4.243 4.340 -0.013 0.000 0.231 188 R C 2.645 178.887 176.300 -0.097 0.000 1.119 188 R CA 0.982 57.113 56.100 0.051 0.000 0.970 188 R CB -0.360 30.047 30.300 0.179 0.000 0.864 188 R HN 0.295 nan 8.270 nan 0.000 0.440 189 L N 0.259 121.314 121.223 -0.280 0.000 2.042 189 L HA -0.120 4.212 4.340 -0.013 0.000 0.210 189 L C 2.173 178.881 176.870 -0.269 0.000 1.076 189 L CA 1.877 56.341 54.840 -0.626 0.000 0.749 189 L CB -0.687 40.968 42.059 -0.674 0.000 0.893 189 L HN 0.265 nan 8.230 nan 0.000 0.432 190 G N -0.687 108.026 108.800 -0.144 0.000 2.440 190 G HA2 -0.276 3.676 3.960 -0.013 0.000 0.218 190 G HA3 -0.276 3.676 3.960 -0.013 0.000 0.218 190 G C 1.302 176.168 174.900 -0.055 0.000 1.154 190 G CA 0.904 45.955 45.100 -0.082 0.000 0.767 190 G HN 0.536 nan 8.290 nan 0.000 0.552 191 E N -0.127 120.050 120.200 -0.039 0.000 2.077 191 E HA -0.066 4.275 4.350 -0.013 0.000 0.193 191 E C 2.712 179.313 176.600 0.002 0.000 0.989 191 E CA 0.870 57.265 56.400 -0.008 0.000 0.800 191 E CB -0.121 29.585 29.700 0.010 0.000 0.746 191 E HN 0.295 nan 8.360 nan 0.000 0.452 192 V N 1.618 121.524 119.914 -0.013 0.000 2.343 192 V HA -0.274 3.838 4.120 -0.013 0.000 0.247 192 V C 2.362 178.472 176.094 0.027 0.000 1.051 192 V CA 1.849 64.168 62.300 0.031 0.000 1.036 192 V CB -0.407 31.434 31.823 0.030 0.000 0.654 192 V HN 0.199 nan 8.190 nan 0.000 0.451 193 K N 0.219 120.602 120.400 -0.027 0.000 2.097 193 K HA -0.244 4.068 4.320 -0.013 0.000 0.206 193 K C 2.194 178.788 176.600 -0.010 0.000 1.049 193 K CA 1.626 57.894 56.287 -0.031 0.000 0.933 193 K CB -0.086 32.373 32.500 -0.068 0.000 0.717 193 K HN 0.385 nan 8.250 nan 0.000 0.442 194 K N 0.116 120.513 120.400 -0.004 0.000 2.063 194 K HA -0.120 4.192 4.320 -0.013 0.000 0.208 194 K C 2.173 178.790 176.600 0.027 0.000 1.048 194 K CA 1.595 57.887 56.287 0.008 0.000 0.928 194 K CB -0.032 32.472 32.500 0.006 0.000 0.713 194 K HN 0.111 nan 8.250 nan 0.000 0.442 195 R N 0.154 120.678 120.500 0.040 0.000 2.193 195 R HA 0.086 4.418 4.340 -0.013 0.000 0.213 195 R C 2.076 178.404 176.300 0.046 0.000 1.055 195 R CA 0.668 56.799 56.100 0.051 0.000 0.995 195 R CB -0.022 30.323 30.300 0.074 0.000 0.893 195 R HN 0.192 nan 8.270 nan 0.000 0.459 196 I N 0.781 121.381 120.570 0.050 0.000 2.617 196 I HA -0.167 3.994 4.170 -0.013 0.000 0.256 196 I C 1.133 177.290 176.117 0.066 0.000 1.167 196 I CA 0.587 61.897 61.300 0.015 0.000 1.469 196 I CB -0.034 37.988 38.000 0.036 0.000 1.098 196 I HN 0.042 nan 8.210 nan 0.000 0.436 197 N N 1.063 119.812 118.700 0.081 0.000 2.509 197 N HA 0.049 4.781 4.740 -0.013 0.000 0.239 197 N C -0.876 174.823 175.510 0.316 0.000 1.215 197 N CA 0.204 53.349 53.050 0.158 0.000 0.882 197 N CB -0.098 38.408 38.487 0.031 0.000 1.189 197 N HN -0.088 nan 8.380 nan 0.000 0.490 198 V N 1.440 121.511 119.914 0.263 0.000 2.540 198 V HA 0.319 4.431 4.120 -0.013 0.000 0.302 198 V C -0.130 175.768 176.094 -0.326 0.000 1.035 198 V CA -1.165 61.157 62.300 0.036 0.000 0.873 198 V CB 1.927 33.729 31.823 -0.035 0.000 0.992 198 V HN 0.111 nan 8.190 nan 0.000 0.428 199 L N 8.866 129.684 121.223 -0.676 0.000 2.361 199 L HA 0.445 4.777 4.340 -0.013 0.000 0.278 199 L C -1.502 175.036 176.870 -0.553 0.000 1.113 199 L CA -0.460 53.695 54.840 -1.142 0.000 0.849 199 L CB 1.239 42.747 42.059 -0.918 0.000 1.155 199 L HN 0.443 nan 8.230 nan 0.000 0.452 200 P HA -0.006 nan 4.420 nan 0.000 0.252 200 P C 0.498 177.674 177.300 -0.207 0.000 1.211 200 P CA 0.016 62.956 63.100 -0.266 0.000 0.824 200 P CB 0.429 31.994 31.700 -0.226 0.000 1.077 201 L N 0.985 122.067 121.223 -0.235 0.000 2.540 201 L HA 0.151 4.483 4.340 -0.013 0.000 0.276 201 L C 1.130 177.946 176.870 -0.089 0.000 1.212 201 L CA 1.832 56.585 54.840 -0.146 0.000 0.893 201 L CB -0.501 41.497 42.059 -0.102 0.000 1.138 201 L HN 0.372 nan 8.230 nan 0.000 0.491 202 G N 2.425 111.191 108.800 -0.056 0.000 2.138 202 G HA2 -0.223 3.729 3.960 -0.013 0.000 0.193 202 G HA3 -0.223 3.729 3.960 -0.013 0.000 0.193 202 G C 0.631 175.508 174.900 -0.038 0.000 0.998 202 G CA 0.223 45.320 45.100 -0.005 0.000 0.668 202 G HN 0.644 nan 8.290 nan 0.000 0.516 203 S N -0.134 115.526 115.700 -0.067 0.000 2.517 203 S HA 0.483 4.945 4.470 -0.013 0.000 0.214 203 S C 1.844 176.407 174.600 -0.062 0.000 0.991 203 S CA 1.230 59.394 58.200 -0.060 0.000 0.906 203 S CB 0.385 63.547 63.200 -0.063 0.000 0.789 203 S HN 2.232 nan 8.310 nan 0.000 0.513 204 G N 1.743 110.492 108.800 -0.086 0.000 2.569 204 G HA2 -0.179 3.773 3.960 -0.013 0.000 0.259 204 G HA3 -0.179 3.773 3.960 -0.013 0.000 0.259 204 G C 0.847 175.684 174.900 -0.105 0.000 1.263 204 G CA -0.066 44.973 45.100 -0.101 0.000 0.928 204 G HN 0.651 nan 8.290 nan 0.000 0.572 205 A N -1.474 121.292 122.820 -0.091 0.000 1.970 205 A HA 0.455 4.767 4.320 -0.013 0.000 0.216 205 A C 2.152 179.711 177.584 -0.042 0.000 1.170 205 A CA 3.413 55.399 52.037 -0.084 0.000 0.645 205 A CB -0.276 18.683 19.000 -0.068 0.000 0.816 205 A HN 2.310 nan 8.150 nan 0.000 0.447 206 L N -6.580 114.627 121.223 -0.026 0.000 3.094 206 L HA 0.511 4.843 4.340 -0.013 0.000 0.338 206 L C 1.457 178.324 176.870 -0.006 0.000 1.018 206 L CA 0.863 55.702 54.840 -0.002 0.000 1.520 206 L CB -0.157 41.913 42.059 0.019 0.000 2.533 206 L HN 0.002 nan 8.230 nan 0.000 0.576 207 A N 0.514 123.327 122.820 -0.012 0.000 2.308 207 A HA 0.774 5.086 4.320 -0.013 0.000 0.217 207 A C 1.223 178.797 177.584 -0.016 0.000 1.216 207 A CA 0.692 52.722 52.037 -0.011 0.000 0.864 207 A CB -0.669 18.326 19.000 -0.009 0.000 0.902 207 A HN 1.425 nan 8.150 nan 0.000 0.499 208 G N -0.612 108.173 108.800 -0.024 0.000 2.371 208 G HA2 0.011 3.963 3.960 -0.013 0.000 0.663 208 G HA3 0.011 3.963 3.960 -0.013 0.000 0.663 208 G C -0.786 174.099 174.900 -0.026 0.000 1.311 208 G CA -0.395 44.690 45.100 -0.025 0.000 0.985 208 G HN 0.558 nan 8.290 nan 0.000 0.566 209 N N 1.063 119.752 118.700 -0.017 0.000 2.458 209 N HA 0.590 5.322 4.740 -0.013 0.000 0.270 209 N C -0.382 175.125 175.510 -0.006 0.000 1.102 209 N CA -1.130 51.917 53.050 -0.004 0.000 0.967 209 N CB 1.366 39.867 38.487 0.024 0.000 1.078 209 N HN 0.355 nan 8.380 nan 0.000 0.471 210 P HA 0.051 nan 4.420 nan 0.000 0.249 210 P C 0.024 177.319 177.300 -0.008 0.000 1.229 210 P CA 0.617 63.711 63.100 -0.009 0.000 0.788 210 P CB 0.304 31.996 31.700 -0.013 0.000 1.072 211 L N -0.529 120.691 121.223 -0.005 0.000 2.910 211 L HA 0.251 4.583 4.340 -0.013 0.000 0.252 211 L C 0.181 177.038 176.870 -0.022 0.000 1.195 211 L CA -0.149 54.683 54.840 -0.013 0.000 1.003 211 L CB -0.638 41.411 42.059 -0.015 0.000 1.328 211 L HN -0.077 nan 8.230 nan 0.000 0.540 212 D N 1.006 121.395 120.400 -0.017 0.000 2.772 212 D HA -0.240 4.392 4.640 -0.013 0.000 0.233 212 D C 0.243 176.525 176.300 -0.030 0.000 1.143 212 D CA 0.321 54.309 54.000 -0.021 0.000 0.700 212 D CB -0.584 40.203 40.800 -0.021 0.000 1.076 212 D HN 0.173 nan 8.370 nan 0.000 0.430 213 I N 0.800 121.351 120.570 -0.031 0.000 2.872 213 I HA 0.006 4.168 4.170 -0.013 0.000 0.291 213 I C 0.496 176.588 176.117 -0.042 0.000 1.216 213 I CA 0.336 61.604 61.300 -0.053 0.000 1.424 213 I CB 0.531 38.512 38.000 -0.032 0.000 1.351 213 I HN 0.081 nan 8.210 nan 0.000 0.592 214 D N 6.947 127.315 120.400 -0.054 0.000 2.453 214 D HA 0.116 4.748 4.640 -0.013 0.000 0.223 214 D C 1.086 177.369 176.300 -0.028 0.000 1.183 214 D CA 0.035 54.013 54.000 -0.038 0.000 0.933 214 D CB 0.368 41.144 40.800 -0.040 0.000 1.038 214 D HN 0.479 nan 8.370 nan 0.000 0.513 215 R N 2.095 122.582 120.500 -0.021 0.000 2.120 215 R HA -0.162 4.170 4.340 -0.013 0.000 0.234 215 R C 1.586 177.876 176.300 -0.017 0.000 1.123 215 R CA 0.879 56.967 56.100 -0.020 0.000 0.975 215 R CB 0.111 30.392 30.300 -0.031 0.000 0.866 215 R HN 0.333 nan 8.270 nan 0.000 0.446 216 E N 1.553 121.745 120.200 -0.014 0.000 2.110 216 E HA -0.201 4.141 4.350 -0.013 0.000 0.193 216 E C 1.896 178.499 176.600 0.005 0.000 0.988 216 E CA 1.351 57.748 56.400 -0.005 0.000 0.804 216 E CB -0.167 29.530 29.700 -0.006 0.000 0.745 216 E HN 0.262 nan 8.360 nan 0.000 0.458 217 M N -0.359 119.240 119.600 -0.002 0.000 2.132 217 M HA -0.110 4.362 4.480 -0.013 0.000 0.263 217 M C 1.847 178.159 176.300 0.020 0.000 1.065 217 M CA 1.381 56.682 55.300 0.003 0.000 1.122 217 M CB -0.057 32.534 32.600 -0.014 0.000 1.365 217 M HN 0.231 nan 8.290 nan 0.000 0.411 218 L N -0.333 120.902 121.223 0.020 0.000 2.017 218 L HA -0.228 4.104 4.340 -0.013 0.000 0.208 218 L C 2.813 179.731 176.870 0.080 0.000 1.073 218 L CA 1.540 56.409 54.840 0.049 0.000 0.745 218 L CB -0.907 41.175 42.059 0.039 0.000 0.894 218 L HN 0.411 nan 8.230 nan 0.000 0.432 219 R N -0.189 120.345 120.500 0.056 0.000 2.080 219 R HA -0.211 4.121 4.340 -0.013 0.000 0.236 219 R C 2.563 178.945 176.300 0.137 0.000 1.137 219 R CA 2.052 58.218 56.100 0.110 0.000 0.943 219 R CB -0.362 29.971 30.300 0.055 0.000 0.846 219 R HN 0.226 nan 8.270 nan 0.000 0.431 220 S N 0.300 116.045 115.700 0.075 0.000 2.351 220 S HA -0.165 4.296 4.470 -0.013 0.000 0.220 220 S C 1.767 176.401 174.600 0.056 0.000 1.035 220 S CA 1.492 59.725 58.200 0.054 0.000 1.031 220 S CB -0.233 62.985 63.200 0.030 0.000 0.928 220 S HN 0.377 nan 8.310 nan 0.000 0.433 221 E N 0.899 121.134 120.200 0.058 0.000 2.097 221 E HA -0.114 4.228 4.350 -0.013 0.000 0.196 221 E C 1.998 178.637 176.600 0.065 0.000 1.000 221 E CA 1.133 57.565 56.400 0.054 0.000 0.804 221 E CB -0.453 29.281 29.700 0.056 0.000 0.740 221 E HN 0.559 nan 8.360 nan 0.000 0.454 222 L N 0.099 121.395 121.223 0.121 0.000 2.558 222 L HA 0.049 4.381 4.340 -0.013 0.000 0.225 222 L C 0.175 177.038 176.870 -0.010 0.000 1.128 222 L CA 0.170 55.082 54.840 0.119 0.000 0.868 222 L CB -0.200 42.062 42.059 0.340 0.000 1.006 222 L HN 0.075 nan 8.230 nan 0.000 0.454 223 E N -0.801 119.420 120.200 0.034 0.000 2.553 223 E HA -0.220 4.122 4.350 -0.013 0.000 0.264 223 E C -0.294 176.255 176.600 -0.086 0.000 1.068 223 E CA 0.131 56.510 56.400 -0.036 0.000 0.774 223 E CB -1.661 27.981 29.700 -0.097 0.000 1.349 223 E HN 0.252 nan 8.360 nan 0.000 0.404 224 F N -0.207 119.728 119.950 -0.025 0.000 2.378 224 F HA 0.393 4.913 4.527 -0.013 0.000 0.319 224 F C 1.686 177.469 175.800 -0.029 0.000 1.155 224 F CA 0.335 58.315 58.000 -0.033 0.000 1.157 224 F CB 0.600 39.577 39.000 -0.039 0.000 1.252 224 F HN 0.033 nan 8.300 nan 0.000 0.550 225 A N 0.462 123.388 122.820 0.178 0.000 1.975 225 A HA 0.208 4.520 4.320 -0.013 0.000 0.215 225 A C 0.640 178.268 177.584 0.074 0.000 1.170 225 A CA 1.273 53.362 52.037 0.087 0.000 0.656 225 A CB -0.440 18.591 19.000 0.052 0.000 0.821 225 A HN 0.675 nan 8.150 nan 0.000 0.449 226 S N -1.772 113.978 115.700 0.083 0.000 2.757 226 S HA 0.645 5.107 4.470 -0.013 0.000 0.285 226 S C -0.735 173.854 174.600 -0.018 0.000 1.196 226 S CA -0.227 57.990 58.200 0.028 0.000 0.856 226 S CB 0.453 63.661 63.200 0.013 0.000 1.212 226 S HN 0.960 nan 8.310 nan 0.000 0.516 227 I N -0.271 120.271 120.570 -0.047 0.000 2.646 227 I HA 0.750 4.912 4.170 -0.013 0.000 0.299 227 I C 0.015 176.079 176.117 -0.087 0.000 1.036 227 I CA -0.847 60.392 61.300 -0.101 0.000 1.074 227 I CB 2.208 40.156 38.000 -0.086 0.000 1.258 227 I HN 0.853 nan 8.210 nan 0.000 0.430 228 S N 4.933 120.561 115.700 -0.119 0.000 2.558 228 S HA 0.141 4.603 4.470 -0.013 0.000 0.291 228 S C 0.798 175.365 174.600 -0.055 0.000 1.306 228 S CA -0.437 57.711 58.200 -0.086 0.000 1.056 228 S CB 0.732 63.870 63.200 -0.104 0.000 0.836 228 S HN 0.721 nan 8.310 nan 0.000 0.504 229 L N 1.459 122.662 121.223 -0.035 0.000 2.240 229 L HA 0.177 4.508 4.340 -0.013 0.000 0.211 229 L C 1.101 177.960 176.870 -0.019 0.000 1.106 229 L CA 0.688 55.515 54.840 -0.023 0.000 0.793 229 L CB -0.559 41.493 42.059 -0.012 0.000 0.927 229 L HN 0.823 nan 8.230 nan 0.000 0.446 230 N N -1.380 117.309 118.700 -0.018 0.000 2.397 230 N HA 0.072 4.804 4.740 -0.013 0.000 0.291 230 N C 0.850 176.351 175.510 -0.014 0.000 1.065 230 N CA 0.103 53.146 53.050 -0.012 0.000 0.884 230 N CB 1.459 39.944 38.487 -0.003 0.000 1.551 230 N HN -0.039 nan 8.380 nan 0.000 0.487 231 S N 3.488 119.179 115.700 -0.015 0.000 2.370 231 S HA -0.231 4.231 4.470 -0.013 0.000 0.226 231 S C 1.667 176.265 174.600 -0.004 0.000 1.033 231 S CA 0.992 59.182 58.200 -0.017 0.000 1.011 231 S CB -0.346 62.843 63.200 -0.019 0.000 0.852 231 S HN 0.677 nan 8.310 nan 0.000 0.457 232 M N 1.637 121.240 119.600 0.005 0.000 2.099 232 M HA -0.079 4.393 4.480 -0.013 0.000 0.262 232 M C 2.305 178.622 176.300 0.029 0.000 1.067 232 M CA 2.091 57.402 55.300 0.018 0.000 1.124 232 M CB -0.662 31.948 32.600 0.017 0.000 1.353 232 M HN 0.426 nan 8.290 nan 0.000 0.410 233 D N 0.440 120.854 120.400 0.023 0.000 2.097 233 D HA -0.132 4.500 4.640 -0.013 0.000 0.195 233 D C 1.890 178.216 176.300 0.044 0.000 0.989 233 D CA 1.740 55.761 54.000 0.034 0.000 0.827 233 D CB 0.071 40.886 40.800 0.026 0.000 0.966 233 D HN 0.270 nan 8.370 nan 0.000 0.456 234 A N -0.370 122.462 122.820 0.021 0.000 1.978 234 A HA -0.114 4.198 4.320 -0.013 0.000 0.220 234 A C 2.166 179.771 177.584 0.035 0.000 1.170 234 A CA 1.145 53.186 52.037 0.007 0.000 0.636 234 A CB -0.590 18.386 19.000 -0.040 0.000 0.810 234 A HN 0.378 nan 8.150 nan 0.000 0.448 235 I N -0.207 120.390 120.570 0.045 0.000 2.703 235 I HA -0.089 4.073 4.170 -0.013 0.000 0.259 235 I C 2.572 178.778 176.117 0.148 0.000 1.151 235 I CA 1.679 63.025 61.300 0.077 0.000 1.470 235 I CB 0.050 38.083 38.000 0.054 0.000 1.112 235 I HN 0.432 nan 8.210 nan 0.000 0.437 236 S N -0.356 115.416 115.700 0.119 0.000 2.483 236 S HA 0.068 4.530 4.470 -0.013 0.000 0.221 236 S C 0.789 175.445 174.600 0.093 0.000 1.030 236 S CA -0.345 57.920 58.200 0.109 0.000 0.925 236 S CB -0.603 62.638 63.200 0.068 0.000 0.795 236 S HN 0.437 nan 8.310 nan 0.000 0.511 237 E N 1.466 121.733 120.200 0.112 0.000 2.373 237 E HA 0.330 4.672 4.350 -0.013 0.000 0.267 237 E C 0.125 176.822 176.600 0.161 0.000 1.032 237 E CA -0.511 55.959 56.400 0.116 0.000 0.889 237 E CB 0.419 30.195 29.700 0.126 0.000 0.984 237 E HN -0.002 nan 8.360 nan 0.000 0.425 238 R N 2.647 123.161 120.500 0.023 0.000 2.690 238 R HA 0.125 4.457 4.340 -0.013 0.000 0.419 238 R C -0.447 175.707 176.300 -0.242 0.000 1.090 238 R CA -0.221 55.746 56.100 -0.222 0.000 1.064 238 R CB 0.026 30.186 30.300 -0.234 0.000 1.391 238 R HN 0.640 nan 8.270 nan 0.000 0.586 239 D N 0.701 121.101 120.400 0.001 0.000 2.123 239 D HA -0.195 4.437 4.640 -0.013 0.000 0.196 239 D C 1.619 177.958 176.300 0.064 0.000 0.992 239 D CA 1.455 55.487 54.000 0.053 0.000 0.833 239 D CB -0.207 40.673 40.800 0.133 0.000 0.954 239 D HN 0.368 nan 8.370 nan 0.000 0.455 240 F N -0.368 119.623 119.950 0.069 0.000 2.216 240 F HA -0.101 4.419 4.527 -0.012 0.000 0.300 240 F C 1.994 177.874 175.800 0.132 0.000 1.085 240 F CA 0.504 58.558 58.000 0.089 0.000 1.326 240 F CB -0.886 38.156 39.000 0.069 0.000 1.027 240 F HN -0.160 nan 8.300 nan 0.000 0.497 241 V N 0.645 120.194 119.914 -0.609 0.000 2.283 241 V HA -0.205 3.907 4.120 -0.013 0.000 0.243 241 V C 2.572 178.648 176.094 -0.030 0.000 1.039 241 V CA 1.511 63.620 62.300 -0.318 0.000 1.016 241 V CB -0.554 30.973 31.823 -0.494 0.000 0.650 241 V HN 0.344 nan 8.190 nan 0.000 0.449 242 V N 0.074 119.940 119.914 -0.079 0.000 2.252 242 V HA -0.315 3.797 4.120 -0.013 0.000 0.249 242 V C 2.490 178.621 176.094 0.061 0.000 1.056 242 V CA 2.299 64.593 62.300 -0.011 0.000 1.022 242 V CB -0.709 31.101 31.823 -0.022 0.000 0.641 242 V HN 0.615 nan 8.190 nan 0.000 0.445 243 E N -0.695 119.568 120.200 0.104 0.000 2.058 243 E HA -0.271 4.071 4.350 -0.013 0.000 0.194 243 E C 2.084 178.823 176.600 0.232 0.000 0.997 243 E CA 1.783 58.274 56.400 0.152 0.000 0.801 243 E CB -0.296 29.505 29.700 0.169 0.000 0.746 243 E HN 0.631 nan 8.360 nan 0.000 0.450 244 F N 1.670 121.703 119.950 0.137 0.000 2.095 244 F HA -0.174 4.344 4.527 -0.015 0.000 0.298 244 F C 1.970 177.918 175.800 0.247 0.000 1.104 244 F CA 1.286 59.422 58.000 0.226 0.000 1.232 244 F CB -0.275 38.832 39.000 0.178 0.000 0.987 244 F HN -0.095 nan 8.300 nan 0.000 0.475 245 L N -0.681 120.534 121.223 -0.013 0.000 2.093 245 L HA -0.200 4.132 4.340 -0.013 0.000 0.208 245 L C 2.501 179.293 176.870 -0.130 0.000 1.085 245 L CA 1.342 56.084 54.840 -0.162 0.000 0.755 245 L CB -0.944 41.088 42.059 -0.046 0.000 0.904 245 L HN 0.103 nan 8.230 nan 0.000 0.435 246 S N 0.034 115.720 115.700 -0.023 0.000 2.368 246 S HA -0.174 4.288 4.470 -0.013 0.000 0.224 246 S C 1.766 176.343 174.600 -0.038 0.000 1.029 246 S CA 1.296 59.491 58.200 -0.009 0.000 0.988 246 S CB -0.368 62.856 63.200 0.040 0.000 0.838 246 S HN 0.457 nan 8.310 nan 0.000 0.462 247 F N 2.936 122.823 119.950 -0.104 0.000 2.102 247 F HA -0.057 4.466 4.527 -0.006 0.000 0.298 247 F C 2.242 177.943 175.800 -0.166 0.000 1.105 247 F CA 1.104 59.043 58.000 -0.102 0.000 1.239 247 F CB -0.899 38.069 39.000 -0.052 0.000 0.991 247 F HN 0.153 nan 8.300 nan 0.000 0.474 248 A N -0.027 122.253 122.820 -0.900 0.000 1.933 248 A HA -0.124 4.188 4.320 -0.013 0.000 0.218 248 A C 2.183 179.428 177.584 -0.565 0.000 1.175 248 A CA 2.164 53.611 52.037 -0.983 0.000 0.628 248 A CB -1.487 17.062 19.000 -0.751 0.000 0.814 248 A HN 0.496 nan 8.150 nan 0.000 0.444 249 T N 0.082 114.421 114.554 -0.358 0.000 2.777 249 T HA -0.061 4.281 4.350 -0.013 0.000 0.266 249 T C 1.829 176.365 174.700 -0.273 0.000 1.040 249 T CA 1.240 63.211 62.100 -0.215 0.000 1.141 249 T CB -0.295 68.537 68.868 -0.059 0.000 0.868 249 T HN 0.346 nan 8.240 nan 0.000 0.444 250 L N 0.613 121.648 121.223 -0.313 0.000 2.093 250 L HA -0.035 4.297 4.340 -0.013 0.000 0.208 250 L C 2.364 178.902 176.870 -0.552 0.000 1.085 250 L CA 0.946 55.549 54.840 -0.395 0.000 0.755 250 L CB -0.311 41.566 42.059 -0.303 0.000 0.904 250 L HN 0.249 nan 8.230 nan 0.000 0.435 251 L N -0.402 120.540 121.223 -0.469 0.000 2.012 251 L HA -0.257 4.075 4.340 -0.013 0.000 0.210 251 L C 2.420 179.138 176.870 -0.252 0.000 1.073 251 L CA 1.932 56.569 54.840 -0.339 0.000 0.748 251 L CB -0.538 41.231 42.059 -0.483 0.000 0.891 251 L HN 0.191 nan 8.230 nan 0.000 0.431 252 M N -0.659 118.777 119.600 -0.273 0.000 2.213 252 M HA -0.163 4.309 4.480 -0.013 0.000 0.263 252 M C 2.274 178.478 176.300 -0.160 0.000 1.062 252 M CA 1.263 56.455 55.300 -0.180 0.000 1.105 252 M CB -1.116 31.389 32.600 -0.158 0.000 1.385 252 M HN 0.265 nan 8.290 nan 0.000 0.417 253 I N -0.613 119.822 120.570 -0.226 0.000 2.226 253 I HA -0.292 3.870 4.170 -0.013 0.000 0.245 253 I C 2.297 178.357 176.117 -0.095 0.000 1.100 253 I CA 1.639 62.823 61.300 -0.195 0.000 1.374 253 I CB -1.516 36.322 38.000 -0.269 0.000 1.057 253 I HN 0.417 nan 8.210 nan 0.000 0.413 254 H N 0.297 119.315 119.070 -0.087 0.000 2.321 254 H HA -0.115 4.433 4.556 -0.015 0.000 0.300 254 H C 2.395 177.677 175.328 -0.077 0.000 1.087 254 H CA 0.935 56.949 56.048 -0.058 0.000 1.319 254 H CB -0.006 29.725 29.762 -0.052 0.000 1.379 254 H HN 0.212 nan 8.280 nan 0.000 0.501 255 L N 0.504 121.741 121.223 0.024 0.000 2.131 255 L HA -0.170 4.162 4.340 -0.013 0.000 0.210 255 L C 2.718 179.540 176.870 -0.081 0.000 1.092 255 L CA 1.201 56.005 54.840 -0.060 0.000 0.759 255 L CB -0.424 41.592 42.059 -0.072 0.000 0.903 255 L HN 0.388 nan 8.230 nan 0.000 0.435 256 S N -0.266 115.394 115.700 -0.066 0.000 2.402 256 S HA -0.233 4.229 4.470 -0.013 0.000 0.229 256 S C 1.988 176.550 174.600 -0.065 0.000 1.021 256 S CA 1.156 59.314 58.200 -0.070 0.000 0.974 256 S CB -0.178 62.980 63.200 -0.071 0.000 0.800 256 S HN 0.403 nan 8.310 nan 0.000 0.484 257 K N 0.735 121.114 120.400 -0.036 0.000 2.031 257 K HA 0.082 4.394 4.320 -0.013 0.000 0.205 257 K C 2.404 178.974 176.600 -0.050 0.000 1.049 257 K CA 1.141 57.426 56.287 -0.004 0.000 0.939 257 K CB -0.310 32.235 32.500 0.075 0.000 0.717 257 K HN 0.446 nan 8.250 nan 0.000 0.438 258 M N 0.450 119.941 119.600 -0.182 0.000 2.117 258 M HA -0.154 4.318 4.480 -0.013 0.000 0.262 258 M C 2.023 178.166 176.300 -0.261 0.000 1.065 258 M CA 1.774 56.773 55.300 -0.502 0.000 1.114 258 M CB -0.123 32.047 32.600 -0.717 0.000 1.361 258 M HN 0.306 nan 8.290 nan 0.000 0.408 259 A N 0.018 122.731 122.820 -0.178 0.000 1.877 259 A HA -0.252 4.060 4.320 -0.013 0.000 0.216 259 A C 1.824 179.330 177.584 -0.130 0.000 1.186 259 A CA 2.188 54.147 52.037 -0.130 0.000 0.620 259 A CB -0.921 18.020 19.000 -0.098 0.000 0.822 259 A HN 0.645 nan 8.150 nan 0.000 0.443 260 E N 0.443 120.569 120.200 -0.124 0.000 2.058 260 E HA -0.228 4.114 4.350 -0.013 0.000 0.194 260 E C 1.496 177.963 176.600 -0.222 0.000 0.997 260 E CA 1.857 58.174 56.400 -0.138 0.000 0.801 260 E CB -0.273 29.365 29.700 -0.103 0.000 0.746 260 E HN 0.544 nan 8.360 nan 0.000 0.450 261 D N -0.262 119.998 120.400 -0.233 0.000 2.103 261 D HA -0.170 4.462 4.640 -0.013 0.000 0.190 261 D C 1.892 177.794 176.300 -0.663 0.000 0.997 261 D CA 1.063 54.786 54.000 -0.463 0.000 0.833 261 D CB -0.324 40.397 40.800 -0.132 0.000 0.961 261 D HN 0.190 nan 8.370 nan 0.000 0.447 262 L N 0.769 121.814 121.223 -0.297 0.000 2.083 262 L HA -0.090 4.241 4.340 -0.013 0.000 0.209 262 L C 2.430 179.230 176.870 -0.116 0.000 1.083 262 L CA 0.926 55.691 54.840 -0.124 0.000 0.752 262 L CB -0.690 41.361 42.059 -0.014 0.000 0.899 262 L HN 0.103 nan 8.230 nan 0.000 0.433 263 I N -1.381 119.096 120.570 -0.155 0.000 2.202 263 I HA -0.305 3.857 4.170 -0.013 0.000 0.242 263 I C 2.236 178.247 176.117 -0.177 0.000 1.091 263 I CA 0.931 62.157 61.300 -0.123 0.000 1.368 263 I CB -0.168 37.764 38.000 -0.113 0.000 1.058 263 I HN 0.146 nan 8.210 nan 0.000 0.410 264 I N 0.032 120.414 120.570 -0.314 0.000 2.179 264 I HA -0.298 3.864 4.170 -0.013 0.000 0.242 264 I C 2.331 178.137 176.117 -0.518 0.000 1.088 264 I CA 1.613 62.611 61.300 -0.503 0.000 1.357 264 I CB -0.963 36.602 38.000 -0.725 0.000 1.051 264 I HN 0.158 nan 8.210 nan 0.000 0.409 265 Y N 0.551 120.566 120.300 -0.474 0.000 2.403 265 Y HA -0.133 4.408 4.550 -0.014 0.000 0.291 265 Y C 2.757 178.600 175.900 -0.095 0.000 1.143 265 Y CA 0.918 58.871 58.100 -0.245 0.000 1.257 265 Y CB -1.467 37.023 38.460 0.050 0.000 0.984 265 Y HN 0.356 nan 8.280 nan 0.000 0.550 266 S N -0.868 114.873 115.700 0.069 0.000 2.593 266 S HA 0.002 4.464 4.470 -0.013 0.000 0.217 266 S C 0.948 175.564 174.600 0.025 0.000 0.966 266 S CA 0.042 58.277 58.200 0.059 0.000 0.914 266 S CB -1.108 62.121 63.200 0.049 0.000 0.776 266 S HN 0.387 nan 8.310 nan 0.000 0.523 267 T N 0.679 115.234 114.554 0.003 0.000 2.856 267 T HA 0.271 4.613 4.350 -0.013 0.000 0.306 267 T C 1.380 176.102 174.700 0.037 0.000 1.062 267 T CA 0.054 62.169 62.100 0.024 0.000 1.083 267 T CB 1.032 69.934 68.868 0.056 0.000 0.984 267 T HN 0.342 nan 8.240 nan 0.000 0.542 268 S N 0.409 116.124 115.700 0.025 0.000 2.428 268 S HA -0.092 4.370 4.470 -0.013 0.000 0.230 268 S C 1.587 176.183 174.600 -0.007 0.000 1.014 268 S CA 0.614 58.819 58.200 0.008 0.000 0.957 268 S CB -0.536 62.666 63.200 0.004 0.000 0.784 268 S HN 0.787 nan 8.310 nan 0.000 0.499 269 E N 1.204 121.414 120.200 0.017 0.000 2.051 269 E HA 0.017 4.359 4.350 -0.013 0.000 0.192 269 E C 1.490 177.995 176.600 -0.158 0.000 0.991 269 E CA 1.411 57.790 56.400 -0.035 0.000 0.799 269 E CB -0.465 29.250 29.700 0.026 0.000 0.748 269 E HN 0.606 nan 8.360 nan 0.000 0.449 270 F N -0.599 119.169 119.950 -0.303 0.000 2.118 270 F HA 0.147 4.666 4.527 -0.013 0.000 0.293 270 F C 1.948 177.364 175.800 -0.640 0.000 1.102 270 F CA 1.274 58.884 58.000 -0.650 0.000 1.247 270 F CB -0.532 38.021 39.000 -0.745 0.000 1.017 270 F HN 0.183 nan 8.300 nan 0.000 0.475 271 G N -0.564 108.156 108.800 -0.134 0.000 2.225 271 G HA2 -0.318 3.634 3.960 -0.013 0.000 0.267 271 G HA3 -0.318 3.634 3.960 -0.013 0.000 0.267 271 G C 0.788 175.752 174.900 0.106 0.000 1.024 271 G CA 0.486 45.570 45.100 -0.026 0.000 0.784 271 G HN 0.249 nan 8.290 nan 0.000 0.507 272 F N -0.619 119.330 119.950 -0.001 0.000 2.367 272 F HA 0.399 4.918 4.527 -0.014 0.000 0.298 272 F C 1.483 177.192 175.800 -0.151 0.000 1.094 272 F CA 0.823 58.748 58.000 -0.126 0.000 1.409 272 F CB -0.282 38.583 39.000 -0.225 0.000 1.064 272 F HN 0.472 nan 8.300 nan 0.000 0.528 273 L N -3.904 117.401 121.223 0.136 0.000 2.671 273 L HA 0.755 5.087 4.340 -0.013 0.000 0.259 273 L C -0.893 176.024 176.870 0.079 0.000 1.021 273 L CA -0.805 54.076 54.840 0.068 0.000 0.871 273 L CB 1.915 44.027 42.059 0.089 0.000 1.472 273 L HN -0.348 nan 8.230 nan 0.000 0.410 274 T N 1.590 116.184 114.554 0.067 0.000 2.879 274 T HA 0.656 4.998 4.350 -0.013 0.000 0.290 274 T C -0.271 174.478 174.700 0.081 0.000 0.993 274 T CA -0.487 61.652 62.100 0.065 0.000 0.975 274 T CB 1.330 70.227 68.868 0.049 0.000 0.981 274 T HN 0.616 nan 8.240 nan 0.000 0.439 275 L N 2.583 123.859 121.223 0.088 0.000 2.436 275 L HA 0.406 4.738 4.340 -0.013 0.000 0.265 275 L C 1.373 178.317 176.870 0.124 0.000 1.168 275 L CA -0.691 54.218 54.840 0.115 0.000 0.815 275 L CB 0.689 42.821 42.059 0.122 0.000 1.109 275 L HN 0.794 nan 8.230 nan 0.000 0.462 276 S N -0.298 115.506 115.700 0.174 0.000 2.608 276 S HA 0.038 4.500 4.470 -0.013 0.000 0.261 276 S C 0.607 175.271 174.600 0.107 0.000 1.314 276 S CA -0.701 57.587 58.200 0.148 0.000 0.992 276 S CB 0.988 64.306 63.200 0.197 0.000 0.935 276 S HN 0.581 nan 8.310 nan 0.000 0.564 277 D N 1.308 121.734 120.400 0.043 0.000 2.144 277 D HA -0.055 4.577 4.640 -0.013 0.000 0.199 277 D C 2.176 178.433 176.300 -0.071 0.000 0.984 277 D CA 1.693 55.691 54.000 -0.003 0.000 0.834 277 D CB -0.840 39.951 40.800 -0.015 0.000 0.955 277 D HN 0.722 nan 8.370 nan 0.000 0.465 278 A N -0.081 122.645 122.820 -0.158 0.000 1.972 278 A HA -0.127 4.185 4.320 -0.013 0.000 0.219 278 A C 1.478 178.685 177.584 -0.627 0.000 1.169 278 A CA 0.916 52.690 52.037 -0.437 0.000 0.635 278 A CB -0.624 17.990 19.000 -0.645 0.000 0.810 278 A HN 0.219 nan 8.150 nan 0.000 0.446 279 F N 0.042 119.999 119.950 0.011 0.000 2.647 279 F HA 0.245 4.764 4.527 -0.013 0.000 0.300 279 F C 0.892 176.696 175.800 0.007 0.000 1.106 279 F CA 0.312 58.317 58.000 0.008 0.000 1.313 279 F CB 0.349 39.356 39.000 0.011 0.000 1.007 279 F HN 0.189 nan 8.300 nan 0.000 0.536 280 S N -1.273 114.481 115.700 0.089 0.000 2.651 280 S HA 0.824 5.286 4.470 -0.013 0.000 0.279 280 S C -0.397 174.215 174.600 0.021 0.000 1.148 280 S CA -0.607 57.632 58.200 0.064 0.000 0.837 280 S CB 2.141 65.382 63.200 0.068 0.000 1.138 280 S HN 0.040 nan 8.310 nan 0.000 0.478 281 T N -2.360 112.205 114.554 0.019 0.000 2.916 281 T HA 0.947 5.289 4.350 -0.013 0.000 0.292 281 T C 0.108 174.813 174.700 0.008 0.000 1.064 281 T CA -0.330 61.774 62.100 0.006 0.000 1.011 281 T CB 1.270 70.141 68.868 0.004 0.000 1.152 281 T HN 1.746 nan 8.240 nan 0.000 0.510 282 G N -0.319 108.483 108.800 0.003 0.000 2.488 282 G HA2 0.555 4.507 3.960 -0.013 0.000 0.301 282 G HA3 0.555 4.507 3.960 -0.013 0.000 0.301 282 G C -1.467 173.434 174.900 0.001 0.000 1.339 282 G CA -0.368 44.734 45.100 0.004 0.000 0.803 282 G HN 0.986 nan 8.290 nan 0.000 0.482 283 S N -1.461 114.240 115.700 0.002 0.000 2.536 283 S HA 0.567 5.029 4.470 -0.013 0.000 0.298 283 S C 1.553 176.154 174.600 0.001 0.000 1.083 283 S CA 0.548 58.748 58.200 0.001 0.000 0.995 283 S CB 1.629 64.830 63.200 0.001 0.000 1.058 283 S HN 1.614 nan 8.310 nan 0.000 0.488 284 S N 3.824 119.524 115.700 -0.000 0.000 2.474 284 S HA -0.003 4.459 4.470 -0.013 0.000 0.235 284 S C 1.631 176.232 174.600 0.001 0.000 0.997 284 S CA 0.557 58.757 58.200 0.000 0.000 0.949 284 S CB -0.621 62.578 63.200 -0.001 0.000 0.766 284 S HN 0.704 nan 8.310 nan 0.000 0.517 285 L N -0.395 120.828 121.223 0.001 0.000 2.240 285 L HA 0.263 4.595 4.340 -0.013 0.000 0.211 285 L C 1.139 178.010 176.870 0.001 0.000 1.106 285 L CA 0.861 55.701 54.840 0.001 0.000 0.793 285 L CB -0.372 41.688 42.059 0.001 0.000 0.927 285 L HN 0.371 nan 8.230 nan 0.000 0.446 286 M N 0.396 119.997 119.600 0.002 0.000 2.720 286 M HA 0.201 4.673 4.480 -0.013 0.000 0.250 286 M C -1.764 174.539 176.300 0.004 0.000 1.280 286 M CA -1.101 54.201 55.300 0.003 0.000 0.579 286 M CB 1.568 34.170 32.600 0.003 0.000 1.469 286 M HN -0.225 nan 8.290 nan 0.000 0.416 287 P HA -0.197 nan 4.420 nan 0.000 0.218 287 P C 0.767 178.072 177.300 0.007 0.000 1.146 287 P CA 1.482 64.585 63.100 0.005 0.000 0.813 287 P CB 0.236 31.938 31.700 0.004 0.000 0.778 288 Q N -0.104 119.700 119.800 0.007 0.000 2.331 288 Q HA 0.010 4.341 4.340 -0.013 0.000 0.203 288 Q C 1.205 177.212 176.000 0.011 0.000 0.944 288 Q CA 0.551 56.360 55.803 0.009 0.000 0.892 288 Q CB -0.321 28.422 28.738 0.007 0.000 0.983 288 Q HN 0.380 nan 8.270 nan 0.000 0.482 289 K N 2.034 122.440 120.400 0.009 0.000 2.338 289 K HA 0.089 4.401 4.320 -0.013 0.000 0.290 289 K C -0.650 175.958 176.600 0.013 0.000 1.069 289 K CA 0.117 56.410 56.287 0.010 0.000 0.941 289 K CB 0.295 32.799 32.500 0.007 0.000 1.023 289 K HN -0.194 nan 8.250 nan 0.000 0.477 290 K N 4.049 124.459 120.400 0.018 0.000 2.367 290 K HA 0.228 4.540 4.320 -0.013 0.000 0.263 290 K C -0.885 175.729 176.600 0.023 0.000 1.000 290 K CA -0.857 55.444 56.287 0.023 0.000 0.891 290 K CB 1.069 33.588 32.500 0.032 0.000 1.117 290 K HN 0.560 nan 8.250 nan 0.000 0.443 291 N N 4.453 123.165 118.700 0.020 0.000 2.444 291 N HA 0.102 4.834 4.740 -0.013 0.000 0.271 291 N C -2.161 173.365 175.510 0.027 0.000 1.069 291 N CA -1.490 51.570 53.050 0.017 0.000 0.965 291 N CB 1.019 39.513 38.487 0.012 0.000 1.092 291 N HN 0.299 nan 8.380 nan 0.000 0.476 292 P HA 0.114 nan 4.420 nan 0.000 0.228 292 P C -0.298 177.021 177.300 0.032 0.000 1.748 292 P CA -0.143 62.977 63.100 0.033 0.000 0.909 292 P CB 0.113 31.822 31.700 0.015 0.000 1.882 293 D N 0.966 121.388 120.400 0.036 0.000 2.157 293 D HA -0.226 4.406 4.640 -0.013 0.000 0.191 293 D C 2.243 178.570 176.300 0.044 0.000 1.004 293 D CA 2.431 56.451 54.000 0.033 0.000 0.854 293 D CB -0.564 40.256 40.800 0.033 0.000 0.936 293 D HN 0.307 nan 8.370 nan 0.000 0.446 294 S N 0.192 115.941 115.700 0.081 0.000 2.365 294 S HA -0.203 4.259 4.470 -0.013 0.000 0.225 294 S C 2.115 176.735 174.600 0.034 0.000 1.039 294 S CA 0.997 59.257 58.200 0.100 0.000 1.033 294 S CB -0.818 62.502 63.200 0.200 0.000 0.887 294 S HN 0.305 nan 8.310 nan 0.000 0.447 295 L N 1.095 122.326 121.223 0.013 0.000 2.156 295 L HA 0.013 4.345 4.340 -0.013 0.000 0.208 295 L C 2.880 179.734 176.870 -0.026 0.000 1.095 295 L CA 1.368 56.193 54.840 -0.024 0.000 0.770 295 L CB -0.575 41.463 42.059 -0.036 0.000 0.914 295 L HN 0.399 nan 8.230 nan 0.000 0.439 296 E N 0.282 120.475 120.200 -0.013 0.000 2.106 296 E HA -0.172 4.170 4.350 -0.013 0.000 0.192 296 E C 2.335 178.928 176.600 -0.012 0.000 0.984 296 E CA 0.834 57.225 56.400 -0.016 0.000 0.806 296 E CB -0.046 29.649 29.700 -0.009 0.000 0.750 296 E HN 0.416 nan 8.360 nan 0.000 0.458 297 L N 0.716 121.939 121.223 -0.001 0.000 2.017 297 L HA -0.203 4.129 4.340 -0.013 0.000 0.208 297 L C 2.414 179.278 176.870 -0.010 0.000 1.073 297 L CA 1.064 55.905 54.840 0.001 0.000 0.745 297 L CB -0.326 41.742 42.059 0.016 0.000 0.894 297 L HN 0.161 nan 8.230 nan 0.000 0.432 298 I N -0.575 119.984 120.570 -0.018 0.000 2.179 298 I HA -0.334 3.828 4.170 -0.013 0.000 0.242 298 I C 2.844 178.936 176.117 -0.042 0.000 1.088 298 I CA 1.320 62.600 61.300 -0.034 0.000 1.357 298 I CB -0.362 37.608 38.000 -0.050 0.000 1.051 298 I HN 0.252 nan 8.210 nan 0.000 0.409 299 R N 1.156 121.630 120.500 -0.044 0.000 2.091 299 R HA -0.203 4.129 4.340 -0.013 0.000 0.238 299 R C 2.496 178.774 176.300 -0.038 0.000 1.136 299 R CA 2.142 58.213 56.100 -0.048 0.000 0.959 299 R CB -0.243 30.028 30.300 -0.049 0.000 0.856 299 R HN 0.478 nan 8.270 nan 0.000 0.437 300 S N 0.228 115.913 115.700 -0.026 0.000 2.423 300 S HA -0.046 4.416 4.470 -0.013 0.000 0.231 300 S C 1.541 176.133 174.600 -0.013 0.000 1.014 300 S CA 0.669 58.860 58.200 -0.016 0.000 0.965 300 S CB -0.011 63.183 63.200 -0.009 0.000 0.785 300 S HN 0.231 nan 8.310 nan 0.000 0.495 301 K N 1.804 122.192 120.400 -0.019 0.000 2.362 301 K HA 0.251 4.563 4.320 -0.013 0.000 0.200 301 K C 2.226 178.811 176.600 -0.025 0.000 1.046 301 K CA 0.929 57.205 56.287 -0.018 0.000 0.952 301 K CB -0.968 31.519 32.500 -0.023 0.000 0.753 301 K HN 0.539 nan 8.250 nan 0.000 0.466 302 A N 1.130 123.930 122.820 -0.034 0.000 1.902 302 A HA -0.074 4.238 4.320 -0.013 0.000 0.217 302 A C 2.469 180.065 177.584 0.020 0.000 1.181 302 A CA 1.990 54.002 52.037 -0.042 0.000 0.623 302 A CB -0.972 17.986 19.000 -0.070 0.000 0.818 302 A HN 0.357 nan 8.150 nan 0.000 0.443 303 G N -0.739 108.080 108.800 0.031 0.000 2.402 303 G HA2 -0.233 3.719 3.960 -0.013 0.000 0.216 303 G HA3 -0.233 3.719 3.960 -0.013 0.000 0.216 303 G C 1.737 176.687 174.900 0.084 0.000 1.162 303 G CA 0.963 46.120 45.100 0.095 0.000 0.777 303 G HN 0.552 nan 8.290 nan 0.000 0.539 304 R N -0.018 120.500 120.500 0.030 0.000 2.091 304 R HA -0.054 4.278 4.340 -0.013 0.000 0.238 304 R C 2.538 178.834 176.300 -0.007 0.000 1.136 304 R CA 1.627 57.730 56.100 0.005 0.000 0.959 304 R CB -0.349 29.951 30.300 -0.000 0.000 0.856 304 R HN 0.272 nan 8.270 nan 0.000 0.437 305 V N 0.739 120.651 119.914 -0.002 0.000 2.379 305 V HA -0.197 3.915 4.120 -0.013 0.000 0.245 305 V C 2.027 178.120 176.094 -0.002 0.000 1.044 305 V CA 1.617 63.900 62.300 -0.028 0.000 1.036 305 V CB -0.698 31.082 31.823 -0.072 0.000 0.664 305 V HN 0.333 nan 8.190 nan 0.000 0.453 306 F N 2.445 122.335 119.950 -0.100 0.000 2.216 306 F HA -0.030 4.488 4.527 -0.014 0.000 0.300 306 F C 2.096 177.852 175.800 -0.072 0.000 1.085 306 F CA 1.350 59.295 58.000 -0.092 0.000 1.326 306 F CB -0.919 38.030 39.000 -0.084 0.000 1.027 306 F HN 0.128 nan 8.300 nan 0.000 0.497 307 G N 0.828 109.466 108.800 -0.269 0.000 2.440 307 G HA2 -0.244 3.708 3.960 -0.013 0.000 0.218 307 G HA3 -0.244 3.708 3.960 -0.013 0.000 0.218 307 G C 1.833 176.555 174.900 -0.297 0.000 1.154 307 G CA 0.574 45.465 45.100 -0.348 0.000 0.767 307 G HN 0.206 nan 8.290 nan 0.000 0.552 308 R N -0.187 120.199 120.500 -0.191 0.000 2.075 308 R HA 0.028 4.360 4.340 -0.013 0.000 0.232 308 R C 2.475 178.675 176.300 -0.166 0.000 1.126 308 R CA 0.855 56.867 56.100 -0.148 0.000 0.963 308 R CB -1.273 28.975 30.300 -0.086 0.000 0.858 308 R HN 0.459 nan 8.270 nan 0.000 0.435 309 L N 0.949 122.063 121.223 -0.181 0.000 2.017 309 L HA -0.062 4.270 4.340 -0.013 0.000 0.208 309 L C 2.219 178.966 176.870 -0.206 0.000 1.073 309 L CA 2.146 56.898 54.840 -0.147 0.000 0.745 309 L CB -0.843 41.172 42.059 -0.073 0.000 0.894 309 L HN 0.152 nan 8.230 nan 0.000 0.432 310 A N -0.638 121.948 122.820 -0.389 0.000 1.908 310 A HA -0.251 4.061 4.320 -0.013 0.000 0.218 310 A C 2.516 179.960 177.584 -0.233 0.000 1.181 310 A CA 2.415 54.223 52.037 -0.382 0.000 0.627 310 A CB -1.269 17.341 19.000 -0.651 0.000 0.818 310 A HN 0.708 nan 8.150 nan 0.000 0.445 311 S N -0.106 115.463 115.700 -0.219 0.000 2.368 311 S HA -0.124 4.338 4.470 -0.013 0.000 0.224 311 S C 1.791 176.313 174.600 -0.129 0.000 1.029 311 S CA 1.459 59.565 58.200 -0.157 0.000 0.988 311 S CB -0.528 62.584 63.200 -0.146 0.000 0.838 311 S HN 0.324 nan 8.310 nan 0.000 0.462 312 I N 2.102 122.596 120.570 -0.127 0.000 2.315 312 I HA -0.001 4.161 4.170 -0.013 0.000 0.248 312 I C 2.465 178.525 176.117 -0.096 0.000 1.117 312 I CA 0.739 61.972 61.300 -0.111 0.000 1.404 312 I CB -1.539 36.395 38.000 -0.111 0.000 1.071 312 I HN 0.321 nan 8.210 nan 0.000 0.419 313 L N -0.272 120.896 121.223 -0.092 0.000 2.083 313 L HA -0.213 4.119 4.340 -0.013 0.000 0.209 313 L C 2.668 179.498 176.870 -0.066 0.000 1.083 313 L CA 1.372 56.170 54.840 -0.069 0.000 0.752 313 L CB -0.409 41.615 42.059 -0.059 0.000 0.899 313 L HN 0.236 nan 8.230 nan 0.000 0.433 314 M N -0.805 118.747 119.600 -0.079 0.000 2.200 314 M HA -0.145 4.327 4.480 -0.013 0.000 0.265 314 M C 2.107 178.367 176.300 -0.067 0.000 1.066 314 M CA 1.370 56.629 55.300 -0.069 0.000 1.127 314 M CB 0.112 32.667 32.600 -0.076 0.000 1.379 314 M HN -0.004 nan 8.290 nan 0.000 0.420 315 V N 1.044 120.911 119.914 -0.078 0.000 2.343 315 V HA -0.282 3.830 4.120 -0.013 0.000 0.247 315 V C 2.289 178.340 176.094 -0.073 0.000 1.051 315 V CA 1.735 63.988 62.300 -0.078 0.000 1.036 315 V CB -0.689 31.081 31.823 -0.089 0.000 0.654 315 V HN 0.540 nan 8.190 nan 0.000 0.451 316 L N -0.560 120.621 121.223 -0.070 0.000 2.156 316 L HA -0.014 4.318 4.340 -0.013 0.000 0.208 316 L C 1.562 178.403 176.870 -0.047 0.000 1.095 316 L CA 0.631 55.435 54.840 -0.061 0.000 0.770 316 L CB -0.371 41.653 42.059 -0.058 0.000 0.914 316 L HN 0.187 nan 8.230 nan 0.000 0.439 317 K N 1.455 121.829 120.400 -0.043 0.000 2.484 317 K HA -0.023 4.288 4.320 -0.013 0.000 0.280 317 K C 0.928 177.509 176.600 -0.032 0.000 1.013 317 K CA 0.982 57.249 56.287 -0.033 0.000 1.029 317 K CB 0.465 32.946 32.500 -0.030 0.000 0.902 317 K HN 0.289 nan 8.250 nan 0.000 0.481 318 G N 3.637 112.422 108.800 -0.025 0.000 2.180 318 G HA2 -0.270 3.682 3.960 -0.013 0.000 0.263 318 G HA3 -0.270 3.682 3.960 -0.013 0.000 0.263 318 G C 0.251 175.135 174.900 -0.028 0.000 0.989 318 G CA 0.465 45.552 45.100 -0.023 0.000 0.692 318 G HN 0.544 nan 8.290 nan 0.000 0.526 319 L N 1.719 122.922 121.223 -0.034 0.000 2.397 319 L HA 0.399 4.731 4.340 -0.013 0.000 0.271 319 L C -0.622 176.230 176.870 -0.031 0.000 1.148 319 L CA -1.583 53.232 54.840 -0.041 0.000 0.825 319 L CB 0.668 42.693 42.059 -0.057 0.000 1.117 319 L HN 0.115 nan 8.230 nan 0.000 0.456 320 P HA 0.256 nan 4.420 nan 0.000 0.280 320 P C -0.887 176.403 177.300 -0.016 0.000 1.272 320 P CA -0.579 62.510 63.100 -0.018 0.000 0.819 320 P CB 1.211 32.901 31.700 -0.015 0.000 1.122 321 S N -0.425 115.273 115.700 -0.004 0.000 2.601 321 S HA 0.313 4.775 4.470 -0.013 0.000 0.271 321 S C 0.944 175.553 174.600 0.014 0.000 1.305 321 S CA -0.244 57.960 58.200 0.007 0.000 1.022 321 S CB 0.796 64.003 63.200 0.013 0.000 0.940 321 S HN 0.526 nan 8.310 nan 0.000 0.525 322 T N 0.574 115.148 114.554 0.034 0.000 3.610 322 T HA 0.152 4.494 4.350 -0.013 0.000 0.209 322 T C -0.201 174.542 174.700 0.071 0.000 0.889 322 T CA 0.087 62.219 62.100 0.054 0.000 1.469 322 T CB -0.439 68.473 68.868 0.072 0.000 1.557 322 T HN 0.588 nan 8.240 nan 0.000 0.431 323 Y N 3.123 123.426 120.300 0.005 0.000 2.309 323 Y HA 0.448 4.989 4.550 -0.014 0.000 0.327 323 Y C -0.273 175.631 175.900 0.007 0.000 1.172 323 Y CA -0.666 57.439 58.100 0.008 0.000 1.280 323 Y CB 0.385 38.849 38.460 0.008 0.000 1.234 323 Y HN 0.192 nan 8.280 nan 0.000 0.512 324 N N 4.356 122.543 118.700 -0.857 0.000 2.277 324 N HA 0.118 4.850 4.740 -0.013 0.000 0.286 324 N C -0.198 174.797 175.510 -0.858 0.000 1.140 324 N CA -0.761 51.943 53.050 -0.577 0.000 0.799 324 N CB 2.060 40.376 38.487 -0.284 0.000 1.596 324 N HN 0.518 nan 8.380 nan 0.000 0.473 325 K N 0.796 120.964 120.400 -0.386 0.000 2.360 325 K HA -0.067 4.245 4.320 -0.013 0.000 0.201 325 K C 0.337 176.840 176.600 -0.162 0.000 1.046 325 K CA 1.336 57.511 56.287 -0.187 0.000 0.945 325 K CB -0.054 32.441 32.500 -0.009 0.000 0.750 325 K HN 0.458 nan 8.250 nan 0.000 0.464 326 D N 0.072 120.358 120.400 -0.191 0.000 2.149 326 D HA -0.177 4.455 4.640 -0.013 0.000 0.198 326 D C 1.342 177.566 176.300 -0.127 0.000 0.990 326 D CA 1.106 55.028 54.000 -0.131 0.000 0.839 326 D CB -0.097 40.627 40.800 -0.126 0.000 0.948 326 D HN 0.205 nan 8.370 nan 0.000 0.460 327 L N 0.386 121.497 121.223 -0.187 0.000 2.349 327 L HA -0.176 4.156 4.340 -0.013 0.000 0.220 327 L C 2.336 179.191 176.870 -0.026 0.000 1.130 327 L CA 0.738 55.509 54.840 -0.114 0.000 0.791 327 L CB -0.507 41.478 42.059 -0.123 0.000 0.918 327 L HN 0.102 nan 8.230 nan 0.000 0.444 328 Q N 0.394 120.199 119.800 0.009 0.000 2.364 328 Q HA -0.187 4.145 4.340 -0.013 0.000 0.209 328 Q C 1.695 177.704 176.000 0.014 0.000 0.977 328 Q CA 0.874 56.723 55.803 0.077 0.000 0.885 328 Q CB 0.189 29.003 28.738 0.127 0.000 0.941 328 Q HN 0.425 nan 8.270 nan 0.000 0.464 329 E N 1.121 121.291 120.200 -0.051 0.000 2.472 329 E HA -0.152 4.190 4.350 -0.013 0.000 0.200 329 E C 1.212 177.718 176.600 -0.156 0.000 1.046 329 E CA 1.038 57.370 56.400 -0.113 0.000 0.871 329 E CB 0.043 29.678 29.700 -0.108 0.000 0.806 329 E HN 0.649 nan 8.360 nan 0.000 0.533 330 D N 0.974 121.293 120.400 -0.134 0.000 2.117 330 D HA -0.184 4.447 4.640 -0.013 0.000 0.198 330 D C 1.566 177.706 176.300 -0.268 0.000 0.982 330 D CA 1.028 54.923 54.000 -0.175 0.000 0.828 330 D CB -0.341 40.365 40.800 -0.156 0.000 0.967 330 D HN 0.064 nan 8.370 nan 0.000 0.464 331 K N 0.423 120.635 120.400 -0.313 0.000 2.009 331 K HA -0.133 4.179 4.320 -0.013 0.000 0.210 331 K C 2.353 178.427 176.600 -0.877 0.000 1.049 331 K CA 1.622 57.512 56.287 -0.662 0.000 0.929 331 K CB -0.143 32.109 32.500 -0.412 0.000 0.714 331 K HN 0.233 nan 8.250 nan 0.000 0.440 332 E N 0.249 120.105 120.200 -0.572 0.000 2.153 332 E HA -0.192 4.150 4.350 -0.013 0.000 0.194 332 E C 1.993 178.457 176.600 -0.227 0.000 0.988 332 E CA 1.018 57.180 56.400 -0.396 0.000 0.811 332 E CB -0.082 29.344 29.700 -0.458 0.000 0.746 332 E HN 0.370 nan 8.360 nan 0.000 0.466 333 A N 0.672 123.359 122.820 -0.221 0.000 1.898 333 A HA -0.120 4.192 4.320 -0.013 0.000 0.216 333 A C 2.466 180.040 177.584 -0.016 0.000 1.181 333 A CA 0.995 52.969 52.037 -0.105 0.000 0.620 333 A CB -0.527 18.408 19.000 -0.108 0.000 0.819 333 A HN 0.111 nan 8.150 nan 0.000 0.442 334 V N -0.722 119.141 119.914 -0.085 0.000 2.295 334 V HA -0.266 3.846 4.120 -0.013 0.000 0.246 334 V C 2.350 178.597 176.094 0.254 0.000 1.049 334 V CA 2.056 64.409 62.300 0.089 0.000 1.024 334 V CB -1.086 30.692 31.823 -0.075 0.000 0.648 334 V HN 0.643 nan 8.190 nan 0.000 0.447 335 F N 0.363 120.379 119.950 0.109 0.000 2.126 335 F HA -0.236 4.282 4.527 -0.015 0.000 0.299 335 F C 2.505 178.389 175.800 0.139 0.000 1.096 335 F CA 1.441 59.515 58.000 0.123 0.000 1.255 335 F CB -0.361 38.644 39.000 0.008 0.000 0.997 335 F HN 0.254 nan 8.300 nan 0.000 0.479 336 D N 0.650 121.210 120.400 0.266 0.000 2.084 336 D HA -0.152 4.480 4.640 -0.013 0.000 0.194 336 D C 2.137 178.543 176.300 0.176 0.000 0.990 336 D CA 1.268 55.369 54.000 0.169 0.000 0.826 336 D CB -0.299 40.550 40.800 0.082 0.000 0.971 336 D HN 0.023 nan 8.370 nan 0.000 0.453 337 V N -0.020 120.013 119.914 0.199 0.000 2.407 337 V HA -0.190 3.922 4.120 -0.013 0.000 0.248 337 V C 2.713 178.986 176.094 0.299 0.000 1.055 337 V CA 1.171 63.584 62.300 0.189 0.000 1.049 337 V CB -0.362 31.548 31.823 0.145 0.000 0.662 337 V HN 0.126 nan 8.190 nan 0.000 0.455 338 V N 0.387 120.570 119.914 0.447 0.000 2.255 338 V HA -0.271 3.841 4.120 -0.013 0.000 0.247 338 V C 2.285 178.541 176.094 0.270 0.000 1.051 338 V CA 2.372 64.927 62.300 0.425 0.000 1.018 338 V CB -0.643 31.435 31.823 0.424 0.000 0.641 338 V HN 0.581 nan 8.190 nan 0.000 0.445 339 D N -0.623 119.916 120.400 0.232 0.000 2.178 339 D HA -0.109 4.523 4.640 -0.013 0.000 0.202 339 D C 2.237 178.603 176.300 0.109 0.000 0.974 339 D CA 1.589 55.681 54.000 0.153 0.000 0.841 339 D CB -0.342 40.538 40.800 0.134 0.000 0.953 339 D HN 0.399 nan 8.370 nan 0.000 0.478 340 T N 1.363 115.981 114.554 0.107 0.000 2.708 340 T HA -0.054 4.288 4.350 -0.013 0.000 0.266 340 T C 2.246 176.973 174.700 0.045 0.000 1.037 340 T CA 0.555 62.691 62.100 0.060 0.000 1.146 340 T CB -0.260 68.633 68.868 0.043 0.000 0.865 340 T HN 0.113 nan 8.240 nan 0.000 0.435 341 L N 0.633 121.898 121.223 0.070 0.000 2.046 341 L HA -0.122 4.210 4.340 -0.013 0.000 0.208 341 L C 2.929 179.838 176.870 0.065 0.000 1.077 341 L CA 1.209 56.085 54.840 0.060 0.000 0.747 341 L CB -1.075 41.050 42.059 0.111 0.000 0.896 341 L HN 0.297 nan 8.230 nan 0.000 0.432 342 T N -0.120 114.489 114.554 0.092 0.000 2.746 342 T HA -0.180 4.162 4.350 -0.013 0.000 0.267 342 T C 1.963 176.600 174.700 -0.106 0.000 1.039 342 T CA 1.454 63.574 62.100 0.034 0.000 1.142 342 T CB -0.157 68.771 68.868 0.098 0.000 0.866 342 T HN 0.462 nan 8.240 nan 0.000 0.444 343 A N 0.719 123.519 122.820 -0.034 0.000 1.872 343 A HA 0.011 4.323 4.320 -0.013 0.000 0.214 343 A C 2.575 180.135 177.584 -0.040 0.000 1.187 343 A CA 1.139 53.153 52.037 -0.037 0.000 0.614 343 A CB -0.931 18.072 19.000 0.004 0.000 0.826 343 A HN 0.335 nan 8.150 nan 0.000 0.442 344 V N 0.310 120.208 119.914 -0.026 0.000 2.343 344 V HA -0.257 3.855 4.120 -0.013 0.000 0.247 344 V C 2.582 178.644 176.094 -0.052 0.000 1.051 344 V CA 1.947 64.228 62.300 -0.032 0.000 1.036 344 V CB -0.801 31.003 31.823 -0.031 0.000 0.654 344 V HN 0.552 nan 8.190 nan 0.000 0.451 345 L N -0.561 120.632 121.223 -0.051 0.000 2.046 345 L HA -0.248 4.083 4.340 -0.013 0.000 0.208 345 L C 2.701 179.525 176.870 -0.076 0.000 1.077 345 L CA 1.733 56.548 54.840 -0.041 0.000 0.747 345 L CB -0.628 41.445 42.059 0.023 0.000 0.896 345 L HN 0.375 nan 8.230 nan 0.000 0.432 346 Q N -0.761 118.957 119.800 -0.137 0.000 2.119 346 Q HA -0.154 4.178 4.340 -0.013 0.000 0.201 346 Q C 2.356 178.318 176.000 -0.063 0.000 0.972 346 Q CA 1.258 56.992 55.803 -0.115 0.000 0.847 346 Q CB -0.134 28.498 28.738 -0.176 0.000 0.903 346 Q HN 0.360 nan 8.270 nan 0.000 0.433 347 V N 0.974 120.861 119.914 -0.047 0.000 2.427 347 V HA -0.247 3.865 4.120 -0.013 0.000 0.248 347 V C 2.265 178.201 176.094 -0.263 0.000 1.051 347 V CA 1.716 63.986 62.300 -0.049 0.000 1.048 347 V CB -0.871 30.980 31.823 0.047 0.000 0.666 347 V HN 0.378 nan 8.190 nan 0.000 0.456 348 A N -0.272 122.444 122.820 -0.173 0.000 1.902 348 A HA -0.236 4.076 4.320 -0.013 0.000 0.217 348 A C 2.408 179.867 177.584 -0.208 0.000 1.181 348 A CA 2.557 54.483 52.037 -0.185 0.000 0.623 348 A CB -1.008 17.921 19.000 -0.119 0.000 0.818 348 A HN 0.485 nan 8.150 nan 0.000 0.443 349 T N -0.257 114.204 114.554 -0.155 0.000 2.746 349 T HA -0.062 4.280 4.350 -0.013 0.000 0.267 349 T C 1.960 176.549 174.700 -0.184 0.000 1.039 349 T CA 1.561 63.592 62.100 -0.116 0.000 1.142 349 T CB -0.654 68.188 68.868 -0.043 0.000 0.866 349 T HN 0.602 nan 8.240 nan 0.000 0.444 350 G N 0.902 109.515 108.800 -0.312 0.000 2.418 350 G HA2 -0.171 3.781 3.960 -0.013 0.000 0.217 350 G HA3 -0.171 3.781 3.960 -0.013 0.000 0.217 350 G C 1.716 176.141 174.900 -0.791 0.000 1.158 350 G CA 0.861 45.658 45.100 -0.504 0.000 0.771 350 G HN 0.425 nan 8.290 nan 0.000 0.545 351 V N 1.521 120.856 119.914 -0.964 0.000 2.261 351 V HA -0.164 3.948 4.120 -0.013 0.000 0.246 351 V C 2.822 178.796 176.094 -0.201 0.000 1.047 351 V CA 1.326 63.290 62.300 -0.560 0.000 1.015 351 V CB -0.351 31.247 31.823 -0.375 0.000 0.642 351 V HN 0.270 nan 8.190 nan 0.000 0.446 352 I N 1.202 121.679 120.570 -0.155 0.000 2.179 352 I HA -0.196 3.966 4.170 -0.013 0.000 0.242 352 I C 2.731 178.856 176.117 0.013 0.000 1.088 352 I CA 2.339 63.618 61.300 -0.035 0.000 1.357 352 I CB -1.525 36.445 38.000 -0.051 0.000 1.051 352 I HN 0.555 nan 8.210 nan 0.000 0.409 353 S N 0.003 115.691 115.700 -0.019 0.000 2.428 353 S HA -0.110 4.352 4.470 -0.013 0.000 0.230 353 S C 1.768 176.404 174.600 0.060 0.000 1.014 353 S CA 1.378 59.595 58.200 0.028 0.000 0.957 353 S CB -0.867 62.346 63.200 0.022 0.000 0.784 353 S HN 0.606 nan 8.310 nan 0.000 0.499 354 T N 0.068 114.656 114.554 0.058 0.000 3.040 354 T HA 0.425 4.766 4.350 -0.013 0.000 0.250 354 T C 0.468 175.238 174.700 0.116 0.000 1.058 354 T CA -0.389 61.778 62.100 0.112 0.000 0.988 354 T CB -0.757 68.232 68.868 0.201 0.000 0.993 354 T HN 0.430 nan 8.240 nan 0.000 0.519 355 L N 0.976 122.261 121.223 0.103 0.000 2.452 355 L HA 0.680 5.012 4.340 -0.013 0.000 0.267 355 L C -0.177 176.759 176.870 0.109 0.000 1.188 355 L CA -0.821 54.088 54.840 0.116 0.000 0.821 355 L CB 0.018 42.156 42.059 0.133 0.000 1.102 355 L HN 0.088 nan 8.230 nan 0.000 0.470 356 Q N 3.002 122.853 119.800 0.085 0.000 2.322 356 Q HA 0.622 4.954 4.340 -0.013 0.000 0.265 356 Q C -0.766 175.241 176.000 0.011 0.000 0.985 356 Q CA -0.750 55.084 55.803 0.051 0.000 0.849 356 Q CB 1.380 30.142 28.738 0.041 0.000 1.274 356 Q HN 0.769 nan 8.270 nan 0.000 0.449 357 I N 0.468 121.008 120.570 -0.050 0.000 2.783 357 I HA 0.573 4.735 4.170 -0.013 0.000 0.312 357 I C -0.548 175.484 176.117 -0.142 0.000 0.988 357 I CA -0.709 60.484 61.300 -0.178 0.000 1.182 357 I CB 1.384 39.105 38.000 -0.465 0.000 1.368 357 I HN 0.676 nan 8.210 nan 0.000 0.511 358 S N 2.936 118.543 115.700 -0.155 0.000 2.512 358 S HA 0.320 4.782 4.470 -0.013 0.000 0.291 358 S C 0.846 175.350 174.600 -0.160 0.000 1.151 358 S CA -0.644 57.497 58.200 -0.099 0.000 1.120 358 S CB 0.055 63.241 63.200 -0.024 0.000 1.029 358 S HN 0.669 nan 8.310 nan 0.000 0.485 359 K N 2.525 122.830 120.400 -0.158 0.000 2.103 359 K HA -0.160 4.152 4.320 -0.013 0.000 0.207 359 K C 1.919 178.442 176.600 -0.128 0.000 1.048 359 K CA 1.624 57.809 56.287 -0.169 0.000 0.930 359 K CB -0.012 32.420 32.500 -0.113 0.000 0.716 359 K HN 0.763 nan 8.250 nan 0.000 0.444 360 E N 1.050 121.202 120.200 -0.080 0.000 2.051 360 E HA -0.221 4.120 4.350 -0.013 0.000 0.192 360 E C 1.545 178.116 176.600 -0.047 0.000 0.991 360 E CA 1.413 57.782 56.400 -0.052 0.000 0.799 360 E CB 0.098 29.780 29.700 -0.030 0.000 0.748 360 E HN 0.231 nan 8.360 nan 0.000 0.449 361 N N 0.028 118.714 118.700 -0.024 0.000 2.216 361 N HA -0.088 4.644 4.740 -0.013 0.000 0.183 361 N C 1.809 177.337 175.510 0.031 0.000 1.017 361 N CA 1.173 54.250 53.050 0.045 0.000 0.861 361 N CB -0.189 38.374 38.487 0.128 0.000 0.986 361 N HN 0.284 nan 8.380 nan 0.000 0.428 362 M N 0.502 119.999 119.600 -0.171 0.000 2.117 362 M HA -0.140 4.332 4.480 -0.013 0.000 0.262 362 M C 2.110 178.217 176.300 -0.322 0.000 1.065 362 M CA 1.364 56.364 55.300 -0.500 0.000 1.114 362 M CB -0.222 31.998 32.600 -0.634 0.000 1.361 362 M HN 0.191 nan 8.290 nan 0.000 0.408 363 E N 0.627 120.698 120.200 -0.216 0.000 2.106 363 E HA -0.199 4.143 4.350 -0.013 0.000 0.192 363 E C 1.646 178.144 176.600 -0.170 0.000 0.984 363 E CA 1.106 57.393 56.400 -0.187 0.000 0.806 363 E CB 0.231 29.869 29.700 -0.103 0.000 0.750 363 E HN 0.145 nan 8.360 nan 0.000 0.458 364 K N 0.304 120.646 120.400 -0.095 0.000 2.362 364 K HA -0.004 4.308 4.320 -0.013 0.000 0.200 364 K C 1.498 178.055 176.600 -0.072 0.000 1.046 364 K CA 0.929 57.180 56.287 -0.060 0.000 0.952 364 K CB -0.254 32.233 32.500 -0.022 0.000 0.753 364 K HN 0.214 nan 8.250 nan 0.000 0.466 365 A N 0.269 123.044 122.820 -0.074 0.000 2.123 365 A HA 0.091 4.403 4.320 -0.013 0.000 0.214 365 A C 0.542 178.023 177.584 -0.172 0.000 1.152 365 A CA 0.108 52.118 52.037 -0.045 0.000 0.728 365 A CB -0.294 18.790 19.000 0.140 0.000 0.814 365 A HN 0.154 nan 8.150 nan 0.000 0.464 366 L N 2.027 123.038 121.223 -0.352 0.000 2.418 366 L HA 0.266 4.598 4.340 -0.013 0.000 0.274 366 L C 0.529 177.149 176.870 -0.416 0.000 1.135 366 L CA -0.171 54.273 54.840 -0.661 0.000 0.870 366 L CB 0.671 41.852 42.059 -1.462 0.000 1.154 366 L HN 0.370 nan 8.230 nan 0.000 0.462 367 T N -0.364 114.115 114.554 -0.124 0.000 2.924 367 T HA 0.439 4.781 4.350 -0.013 0.000 0.291 367 T C -2.211 172.699 174.700 0.349 0.000 1.045 367 T CA -2.041 60.141 62.100 0.136 0.000 1.015 367 T CB 2.191 71.090 68.868 0.052 0.000 1.103 367 T HN 0.186 nan 8.240 nan 0.000 0.496 368 P HA 0.001 nan 4.420 nan 0.000 0.220 368 P C 1.037 178.447 177.300 0.184 0.000 1.148 368 P CA 0.795 64.030 63.100 0.226 0.000 0.803 368 P CB 0.058 31.804 31.700 0.076 0.000 0.782 369 E N -0.898 119.378 120.200 0.126 0.000 2.209 369 E HA -0.119 4.223 4.350 -0.013 0.000 0.196 369 E C 1.669 178.336 176.600 0.112 0.000 0.993 369 E CA 1.150 57.607 56.400 0.094 0.000 0.819 369 E CB -0.971 28.764 29.700 0.058 0.000 0.745 369 E HN 0.327 nan 8.360 nan 0.000 0.477 370 M N -0.385 119.301 119.600 0.142 0.000 2.659 370 M HA 0.050 4.522 4.480 -0.013 0.000 0.243 370 M C 0.736 177.136 176.300 0.167 0.000 1.111 370 M CA 0.637 56.018 55.300 0.135 0.000 1.070 370 M CB 0.277 32.947 32.600 0.116 0.000 1.525 370 M HN 0.037 nan 8.290 nan 0.000 0.517 371 L N -1.114 120.219 121.223 0.183 0.000 2.728 371 L HA 0.302 4.634 4.340 -0.013 0.000 0.238 371 L C 2.247 179.178 176.870 0.102 0.000 1.143 371 L CA -0.325 54.598 54.840 0.139 0.000 0.937 371 L CB -0.359 41.775 42.059 0.125 0.000 1.225 371 L HN 0.190 nan 8.230 nan 0.000 0.507 372 A N 0.097 122.986 122.820 0.114 0.000 1.969 372 A HA -0.147 4.165 4.320 -0.013 0.000 0.218 372 A C 2.318 179.944 177.584 0.069 0.000 1.169 372 A CA 2.121 54.210 52.037 0.088 0.000 0.635 372 A CB -0.511 18.526 19.000 0.063 0.000 0.810 372 A HN 0.298 nan 8.150 nan 0.000 0.445 373 T N 0.190 114.798 114.554 0.091 0.000 2.821 373 T HA -0.103 4.239 4.350 -0.013 0.000 0.267 373 T C 1.427 176.193 174.700 0.110 0.000 1.046 373 T CA 1.545 63.715 62.100 0.117 0.000 1.139 373 T CB -0.376 68.584 68.868 0.154 0.000 0.871 373 T HN 0.467 nan 8.240 nan 0.000 0.454 374 D N 0.929 121.378 120.400 0.082 0.000 2.178 374 D HA -0.026 4.606 4.640 -0.013 0.000 0.201 374 D C 1.927 178.248 176.300 0.034 0.000 0.980 374 D CA 0.424 54.450 54.000 0.042 0.000 0.842 374 D CB -0.399 40.395 40.800 -0.009 0.000 0.948 374 D HN 0.191 nan 8.370 nan 0.000 0.472 375 L N 0.672 121.904 121.223 0.015 0.000 2.083 375 L HA -0.058 4.274 4.340 -0.013 0.000 0.209 375 L C 2.064 179.048 176.870 0.191 0.000 1.083 375 L CA 1.480 56.356 54.840 0.060 0.000 0.752 375 L CB -0.603 41.499 42.059 0.072 0.000 0.899 375 L HN -0.021 nan 8.230 nan 0.000 0.433 376 A N -0.838 122.064 122.820 0.136 0.000 1.898 376 A HA -0.117 4.195 4.320 -0.013 0.000 0.216 376 A C 2.214 179.878 177.584 0.133 0.000 1.181 376 A CA 1.651 53.762 52.037 0.122 0.000 0.620 376 A CB -0.784 18.271 19.000 0.092 0.000 0.819 376 A HN 0.460 nan 8.150 nan 0.000 0.442 377 L N -1.872 119.430 121.223 0.132 0.000 2.131 377 L HA -0.187 4.145 4.340 -0.013 0.000 0.210 377 L C 2.514 179.429 176.870 0.075 0.000 1.092 377 L CA 1.581 56.479 54.840 0.096 0.000 0.759 377 L CB -0.622 41.473 42.059 0.060 0.000 0.903 377 L HN 0.636 nan 8.230 nan 0.000 0.435 378 Y N 0.592 120.884 120.300 -0.014 0.000 2.165 378 Y HA -0.258 4.284 4.550 -0.014 0.000 0.286 378 Y C 2.242 178.111 175.900 -0.051 0.000 1.155 378 Y CA 1.581 59.666 58.100 -0.024 0.000 1.164 378 Y CB -0.058 38.410 38.460 0.013 0.000 0.978 378 Y HN 0.020 nan 8.280 nan 0.000 0.513 379 L N -1.189 120.083 121.223 0.083 0.000 2.072 379 L HA -0.165 4.167 4.340 -0.013 0.000 0.205 379 L C 2.361 179.164 176.870 -0.110 0.000 1.079 379 L CA 0.793 55.575 54.840 -0.097 0.000 0.752 379 L CB -0.659 41.323 42.059 -0.127 0.000 0.906 379 L HN 0.103 nan 8.230 nan 0.000 0.436 380 V N 0.131 120.025 119.914 -0.033 0.000 2.392 380 V HA -0.278 3.834 4.120 -0.013 0.000 0.249 380 V C 2.452 178.510 176.094 -0.061 0.000 1.059 380 V CA 1.714 64.008 62.300 -0.009 0.000 1.051 380 V CB -0.682 31.179 31.823 0.064 0.000 0.658 380 V HN 0.439 nan 8.190 nan 0.000 0.455 381 R N -0.098 120.335 120.500 -0.112 0.000 2.276 381 R HA 0.003 4.335 4.340 -0.013 0.000 0.203 381 R C 1.581 177.777 176.300 -0.173 0.000 1.017 381 R CA 0.524 56.541 56.100 -0.138 0.000 1.010 381 R CB -0.090 30.113 30.300 -0.161 0.000 0.900 381 R HN 0.478 nan 8.270 nan 0.000 0.469 382 K N -0.446 119.829 120.400 -0.209 0.000 2.399 382 K HA 0.156 4.468 4.320 -0.013 0.000 0.204 382 K C 0.578 177.104 176.600 -0.124 0.000 1.023 382 K CA 0.418 56.588 56.287 -0.195 0.000 1.127 382 K CB 1.358 33.696 32.500 -0.270 0.000 0.856 382 K HN 0.280 nan 8.250 nan 0.000 0.514 383 G N 0.942 109.685 108.800 -0.095 0.000 2.176 383 G HA2 -0.230 3.722 3.960 -0.013 0.000 0.232 383 G HA3 -0.230 3.722 3.960 -0.013 0.000 0.232 383 G C 0.175 175.047 174.900 -0.048 0.000 0.986 383 G CA -0.201 44.863 45.100 -0.060 0.000 0.643 383 G HN 0.111 nan 8.290 nan 0.000 0.522 384 V N 2.393 122.270 119.914 -0.062 0.000 2.521 384 V HA 0.346 4.458 4.120 -0.013 0.000 0.286 384 V C -1.319 174.773 176.094 -0.003 0.000 1.034 384 V CA -0.974 61.297 62.300 -0.048 0.000 1.045 384 V CB 1.074 32.847 31.823 -0.083 0.000 0.974 384 V HN 0.136 nan 8.190 nan 0.000 0.480 385 P HA 0.018 nan 4.420 nan 0.000 0.265 385 P C 0.618 177.975 177.300 0.096 0.000 1.193 385 P CA -0.100 63.035 63.100 0.059 0.000 0.765 385 P CB 0.325 32.051 31.700 0.043 0.000 0.823 386 F N 4.860 124.813 119.950 0.006 0.000 2.050 386 F HA -0.374 4.145 4.527 -0.013 0.000 0.294 386 F C 2.021 177.853 175.800 0.053 0.000 1.113 386 F CA 2.030 60.046 58.000 0.027 0.000 1.225 386 F CB -0.323 38.685 39.000 0.014 0.000 0.953 386 F HN 0.237 nan 8.300 nan 0.000 0.501 387 R N 0.488 120.860 120.500 -0.214 0.000 2.091 387 R HA -0.181 4.151 4.340 -0.013 0.000 0.238 387 R C 2.203 178.403 176.300 -0.165 0.000 1.136 387 R CA 2.040 57.955 56.100 -0.308 0.000 0.959 387 R CB -1.248 29.002 30.300 -0.083 0.000 0.856 387 R HN 0.597 nan 8.270 nan 0.000 0.437 388 Q N -0.224 119.529 119.800 -0.079 0.000 2.123 388 Q HA 0.032 4.364 4.340 -0.013 0.000 0.199 388 Q C 2.121 178.092 176.000 -0.050 0.000 0.966 388 Q CA 1.331 57.106 55.803 -0.046 0.000 0.845 388 Q CB -0.144 28.577 28.738 -0.029 0.000 0.907 388 Q HN 0.340 nan 8.270 nan 0.000 0.439 389 A N 0.654 123.438 122.820 -0.060 0.000 1.930 389 A HA -0.242 4.070 4.320 -0.013 0.000 0.217 389 A C 1.787 179.350 177.584 -0.036 0.000 1.175 389 A CA 1.803 53.814 52.037 -0.044 0.000 0.627 389 A CB -0.733 18.261 19.000 -0.010 0.000 0.815 389 A HN 0.454 nan 8.150 nan 0.000 0.443 390 H N -0.426 118.518 119.070 -0.211 0.000 2.353 390 H HA -0.083 4.465 4.556 -0.014 0.000 0.300 390 H C 2.120 177.387 175.328 -0.103 0.000 1.090 390 H CA 2.321 58.244 56.048 -0.209 0.000 1.327 390 H CB -0.183 29.310 29.762 -0.448 0.000 1.383 390 H HN 0.371 nan 8.280 nan 0.000 0.508 391 T N 0.058 114.613 114.554 0.002 0.000 2.821 391 T HA -0.096 4.245 4.350 -0.013 0.000 0.267 391 T C 2.183 176.877 174.700 -0.010 0.000 1.046 391 T CA 1.077 63.179 62.100 0.002 0.000 1.139 391 T CB -0.574 68.302 68.868 0.014 0.000 0.871 391 T HN 0.553 nan 8.240 nan 0.000 0.454 392 A N 0.946 123.771 122.820 0.009 0.000 1.877 392 A HA -0.089 4.223 4.320 -0.013 0.000 0.216 392 A C 2.563 180.219 177.584 0.119 0.000 1.186 392 A CA 2.104 54.188 52.037 0.078 0.000 0.620 392 A CB -1.119 17.922 19.000 0.068 0.000 0.822 392 A HN 0.452 nan 8.150 nan 0.000 0.443 393 S N -0.570 115.171 115.700 0.069 0.000 2.382 393 S HA -0.050 4.412 4.470 -0.013 0.000 0.228 393 S C 2.032 176.625 174.600 -0.012 0.000 1.027 393 S CA 1.752 59.989 58.200 0.060 0.000 0.991 393 S CB -0.702 62.495 63.200 -0.003 0.000 0.823 393 S HN 0.710 nan 8.310 nan 0.000 0.469 394 G N 0.888 109.631 108.800 -0.094 0.000 2.422 394 G HA2 -0.180 3.772 3.960 -0.013 0.000 0.218 394 G HA3 -0.180 3.772 3.960 -0.013 0.000 0.218 394 G C 1.558 176.467 174.900 0.016 0.000 1.146 394 G CA 0.977 46.036 45.100 -0.069 0.000 0.769 394 G HN 0.445 nan 8.290 nan 0.000 0.547 395 K N 0.847 121.267 120.400 0.033 0.000 2.097 395 K HA 0.167 4.479 4.320 -0.013 0.000 0.206 395 K C 2.791 179.438 176.600 0.079 0.000 1.049 395 K CA 1.158 57.485 56.287 0.067 0.000 0.933 395 K CB -0.561 31.979 32.500 0.068 0.000 0.717 395 K HN 0.232 nan 8.250 nan 0.000 0.442 396 A N 0.187 123.040 122.820 0.055 0.000 1.902 396 A HA -0.121 4.191 4.320 -0.013 0.000 0.217 396 A C 2.328 179.913 177.584 0.003 0.000 1.181 396 A CA 1.636 53.677 52.037 0.007 0.000 0.623 396 A CB -0.756 18.231 19.000 -0.021 0.000 0.818 396 A HN 0.059 nan 8.150 nan 0.000 0.443 397 V N -0.227 119.703 119.914 0.027 0.000 2.287 397 V HA -0.302 3.809 4.120 -0.013 0.000 0.248 397 V C 2.542 178.657 176.094 0.035 0.000 1.053 397 V CA 2.287 64.601 62.300 0.024 0.000 1.027 397 V CB -0.948 30.894 31.823 0.033 0.000 0.646 397 V HN 0.793 nan 8.190 nan 0.000 0.447 398 H N -0.732 118.327 119.070 -0.019 0.000 2.357 398 H HA -0.133 4.415 4.556 -0.014 0.000 0.301 398 H C 2.264 177.578 175.328 -0.022 0.000 1.082 398 H CA 1.969 58.007 56.048 -0.016 0.000 1.342 398 H CB 0.136 29.893 29.762 -0.009 0.000 1.389 398 H HN 0.327 nan 8.280 nan 0.000 0.511 399 L N 1.352 122.570 121.223 -0.009 0.000 1.989 399 L HA -0.122 4.210 4.340 -0.013 0.000 0.211 399 L C 2.769 179.568 176.870 -0.119 0.000 1.071 399 L CA 2.115 56.916 54.840 -0.064 0.000 0.749 399 L CB -1.262 40.786 42.059 -0.018 0.000 0.890 399 L HN 0.302 nan 8.230 nan 0.000 0.431 400 A N -0.739 122.020 122.820 -0.102 0.000 1.892 400 A HA -0.285 4.027 4.320 -0.013 0.000 0.218 400 A C 2.133 179.643 177.584 -0.123 0.000 1.188 400 A CA 2.070 54.040 52.037 -0.112 0.000 0.631 400 A CB -0.774 18.163 19.000 -0.105 0.000 0.822 400 A HN 0.642 nan 8.150 nan 0.000 0.447 401 E N -0.763 119.352 120.200 -0.142 0.000 2.049 401 E HA -0.209 4.133 4.350 -0.013 0.000 0.198 401 E C 2.305 178.797 176.600 -0.179 0.000 1.007 401 E CA 2.001 58.309 56.400 -0.155 0.000 0.809 401 E CB -0.497 29.094 29.700 -0.182 0.000 0.749 401 E HN 0.881 nan 8.360 nan 0.000 0.450 402 T N -0.376 114.023 114.554 -0.258 0.000 2.788 402 T HA -0.162 4.180 4.350 -0.013 0.000 0.268 402 T C 1.842 176.469 174.700 -0.122 0.000 1.044 402 T CA 1.323 63.301 62.100 -0.203 0.000 1.139 402 T CB -0.120 68.612 68.868 -0.227 0.000 0.867 402 T HN -0.024 nan 8.240 nan 0.000 0.454 403 K N 0.923 121.255 120.400 -0.113 0.000 2.486 403 K HA 0.211 4.522 4.320 -0.013 0.000 0.194 403 K C 1.477 178.030 176.600 -0.079 0.000 1.033 403 K CA 0.573 56.809 56.287 -0.086 0.000 1.004 403 K CB -0.530 31.919 32.500 -0.086 0.000 0.798 403 K HN 0.605 nan 8.250 nan 0.000 0.495 404 G N 1.287 110.037 108.800 -0.084 0.000 2.143 404 G HA2 -0.252 3.700 3.960 -0.013 0.000 0.249 404 G HA3 -0.252 3.700 3.960 -0.013 0.000 0.249 404 G C 0.173 175.030 174.900 -0.071 0.000 0.981 404 G CA 0.691 45.748 45.100 -0.071 0.000 0.665 404 G HN 0.462 nan 8.290 nan 0.000 0.528 405 I N -2.973 117.546 120.570 -0.085 0.000 3.617 405 I HA 0.940 5.102 4.170 -0.013 0.000 0.283 405 I C 0.496 176.554 176.117 -0.099 0.000 1.160 405 I CA -0.591 60.654 61.300 -0.092 0.000 1.084 405 I CB 1.548 39.483 38.000 -0.108 0.000 1.365 405 I HN 0.162 nan 8.210 nan 0.000 0.494 406 T N -0.236 114.247 114.554 -0.119 0.000 2.945 406 T HA 0.378 4.720 4.350 -0.013 0.000 0.286 406 T C 1.327 175.908 174.700 -0.198 0.000 1.025 406 T CA -0.665 61.361 62.100 -0.124 0.000 1.039 406 T CB 1.775 70.580 68.868 -0.104 0.000 1.068 406 T HN 0.683 nan 8.240 nan 0.000 0.497 407 I N 0.781 121.237 120.570 -0.191 0.000 2.423 407 I HA -0.161 4.001 4.170 -0.013 0.000 0.254 407 I C 1.524 177.216 176.117 -0.708 0.000 1.151 407 I CA 1.519 62.653 61.300 -0.277 0.000 1.421 407 I CB -1.827 36.128 38.000 -0.075 0.000 1.079 407 I HN 0.776 nan 8.210 nan 0.000 0.431 408 N N 1.823 119.970 118.700 -0.923 0.000 2.550 408 N HA -0.149 4.583 4.740 -0.013 0.000 0.186 408 N C 1.173 176.218 175.510 -0.775 0.000 1.110 408 N CA 0.575 52.709 53.050 -1.526 0.000 0.912 408 N CB -0.300 37.664 38.487 -0.872 0.000 0.968 408 N HN 0.441 nan 8.380 nan 0.000 0.448 409 K N 0.393 120.502 120.400 -0.484 0.000 2.354 409 K HA 0.266 4.578 4.320 -0.013 0.000 0.194 409 K C 0.603 177.053 176.600 -0.250 0.000 1.038 409 K CA -0.265 55.844 56.287 -0.296 0.000 1.052 409 K CB 0.625 33.003 32.500 -0.203 0.000 0.861 409 K HN 0.212 nan 8.250 nan 0.000 0.535 410 L N 2.900 123.952 121.223 -0.286 0.000 2.514 410 L HA -0.039 4.293 4.340 -0.013 0.000 0.280 410 L C 1.075 177.831 176.870 -0.189 0.000 1.223 410 L CA -0.042 54.669 54.840 -0.214 0.000 0.864 410 L CB 0.233 42.157 42.059 -0.225 0.000 1.118 410 L HN 0.101 nan 8.230 nan 0.000 0.494 411 S N 2.341 117.959 115.700 -0.136 0.000 2.624 411 S HA 0.138 4.600 4.470 -0.013 0.000 0.263 411 S C 0.786 175.324 174.600 -0.104 0.000 1.287 411 S CA -0.767 57.370 58.200 -0.106 0.000 0.990 411 S CB 1.146 64.301 63.200 -0.074 0.000 0.950 411 S HN 0.559 nan 8.310 nan 0.000 0.561 412 L N 0.826 122.006 121.223 -0.072 0.000 2.083 412 L HA -0.014 4.317 4.340 -0.013 0.000 0.209 412 L C 2.564 179.414 176.870 -0.033 0.000 1.083 412 L CA 2.166 56.975 54.840 -0.052 0.000 0.752 412 L CB -1.039 41.011 42.059 -0.015 0.000 0.899 412 L HN 1.012 nan 8.230 nan 0.000 0.433 413 E N -0.911 119.272 120.200 -0.028 0.000 2.077 413 E HA -0.241 4.101 4.350 -0.013 0.000 0.193 413 E C 1.639 178.227 176.600 -0.021 0.000 0.989 413 E CA 1.355 57.747 56.400 -0.013 0.000 0.800 413 E CB 0.005 29.696 29.700 -0.015 0.000 0.746 413 E HN 0.533 nan 8.360 nan 0.000 0.452 414 D N 0.545 120.914 120.400 -0.051 0.000 2.092 414 D HA -0.170 4.461 4.640 -0.013 0.000 0.193 414 D C 2.125 178.384 176.300 -0.067 0.000 0.994 414 D CA 1.005 54.968 54.000 -0.061 0.000 0.828 414 D CB -0.272 40.471 40.800 -0.095 0.000 0.963 414 D HN 0.254 nan 8.370 nan 0.000 0.450 415 L N 0.474 121.617 121.223 -0.133 0.000 2.093 415 L HA -0.126 4.206 4.340 -0.013 0.000 0.208 415 L C 2.341 179.256 176.870 0.074 0.000 1.085 415 L CA 1.037 55.742 54.840 -0.224 0.000 0.755 415 L CB -0.237 41.465 42.059 -0.594 0.000 0.904 415 L HN -0.040 nan 8.230 nan 0.000 0.435 416 K N -0.089 120.366 120.400 0.093 0.000 2.209 416 K HA -0.131 4.181 4.320 -0.013 0.000 0.204 416 K C 2.243 178.919 176.600 0.126 0.000 1.048 416 K CA 1.499 57.881 56.287 0.158 0.000 0.940 416 K CB -0.121 32.439 32.500 0.100 0.000 0.729 416 K HN 0.374 nan 8.250 nan 0.000 0.451 417 S N 0.419 116.167 115.700 0.081 0.000 2.515 417 S HA -0.029 4.433 4.470 -0.013 0.000 0.231 417 S C 1.745 176.398 174.600 0.088 0.000 0.987 417 S CA 0.503 58.742 58.200 0.065 0.000 0.936 417 S CB -0.118 63.103 63.200 0.036 0.000 0.766 417 S HN 0.081 nan 8.310 nan 0.000 0.528 418 I N 0.482 121.137 120.570 0.141 0.000 2.628 418 I HA 0.275 4.437 4.170 -0.013 0.000 0.255 418 I C 1.048 177.275 176.117 0.183 0.000 1.119 418 I CA 0.542 61.946 61.300 0.174 0.000 1.448 418 I CB -0.769 37.380 38.000 0.248 0.000 1.133 418 I HN 0.440 nan 8.210 nan 0.000 0.438 419 S N 1.469 117.323 115.700 0.257 0.000 2.566 419 S HA 0.411 4.872 4.470 -0.013 0.000 0.273 419 S C -2.266 172.407 174.600 0.121 0.000 1.157 419 S CA -0.869 57.390 58.200 0.100 0.000 0.938 419 S CB 2.097 65.220 63.200 -0.130 0.000 1.087 419 S HN -0.117 nan 8.310 nan 0.000 0.474 420 P HA -0.011 nan 4.420 nan 0.000 0.237 420 P C 0.650 177.980 177.300 0.051 0.000 1.178 420 P CA 0.569 63.709 63.100 0.066 0.000 0.766 420 P CB 0.237 31.959 31.700 0.036 0.000 0.876 421 Q N -0.890 118.893 119.800 -0.029 0.000 2.472 421 Q HA 0.065 4.397 4.340 -0.013 0.000 0.208 421 Q C 0.272 176.302 176.000 0.050 0.000 0.958 421 Q CA 0.329 56.097 55.803 -0.057 0.000 0.932 421 Q CB -0.463 28.176 28.738 -0.164 0.000 1.007 421 Q HN 0.319 nan 8.270 nan 0.000 0.508 422 F N 0.645 120.694 119.950 0.165 0.000 2.445 422 F HA 0.151 4.669 4.527 -0.014 0.000 0.359 422 F C 0.831 176.711 175.800 0.134 0.000 1.101 422 F CA -0.169 57.938 58.000 0.178 0.000 1.177 422 F CB 0.845 39.872 39.000 0.045 0.000 1.110 422 F HN -0.305 nan 8.300 nan 0.000 0.522 423 S N 0.378 116.314 115.700 0.393 0.000 2.759 423 S HA 0.241 4.703 4.470 -0.013 0.000 0.310 423 S C 0.999 175.697 174.600 0.164 0.000 1.123 423 S CA -0.251 58.089 58.200 0.234 0.000 0.959 423 S CB 1.614 64.942 63.200 0.212 0.000 1.172 423 S HN 0.648 nan 8.310 nan 0.000 0.539 424 S N 1.346 117.110 115.700 0.107 0.000 2.419 424 S HA -0.191 4.271 4.470 -0.013 0.000 0.235 424 S C 1.267 175.909 174.600 0.069 0.000 1.019 424 S CA 1.718 59.958 58.200 0.066 0.000 0.982 424 S CB -0.757 62.472 63.200 0.048 0.000 0.789 424 S HN 0.837 nan 8.310 nan 0.000 0.490 425 D N 1.539 122.009 120.400 0.115 0.000 2.378 425 D HA -0.033 4.599 4.640 -0.013 0.000 0.222 425 D C 1.710 178.076 176.300 0.111 0.000 0.980 425 D CA 0.642 54.717 54.000 0.125 0.000 0.907 425 D CB -0.732 40.163 40.800 0.159 0.000 0.899 425 D HN 0.393 nan 8.370 nan 0.000 0.527 426 V N 1.304 121.220 119.914 0.003 0.000 2.828 426 V HA -0.249 3.863 4.120 -0.013 0.000 0.260 426 V C 2.292 178.268 176.094 -0.197 0.000 1.101 426 V CA 2.288 64.364 62.300 -0.374 0.000 1.123 426 V CB -0.854 30.658 31.823 -0.518 0.000 0.704 426 V HN 0.458 nan 8.190 nan 0.000 0.493 427 S N -0.836 114.854 115.700 -0.017 0.000 2.442 427 S HA -0.259 4.203 4.470 -0.013 0.000 0.236 427 S C 1.732 176.348 174.600 0.027 0.000 1.007 427 S CA 1.477 59.734 58.200 0.095 0.000 0.965 427 S CB -0.499 62.740 63.200 0.064 0.000 0.773 427 S HN 0.793 nan 8.310 nan 0.000 0.504 428 Q N 0.409 120.188 119.800 -0.035 0.000 2.436 428 Q HA 0.061 4.393 4.340 -0.013 0.000 0.209 428 Q C 1.996 177.910 176.000 -0.144 0.000 0.965 428 Q CA 0.892 56.667 55.803 -0.048 0.000 0.910 428 Q CB -0.323 28.416 28.738 0.002 0.000 0.980 428 Q HN 0.521 nan 8.270 nan 0.000 0.491 429 V N 0.121 119.840 119.914 -0.326 0.000 2.427 429 V HA -0.172 3.940 4.120 -0.013 0.000 0.248 429 V C 0.835 176.549 176.094 -0.633 0.000 1.051 429 V CA 1.292 63.267 62.300 -0.541 0.000 1.048 429 V CB -0.273 30.994 31.823 -0.926 0.000 0.666 429 V HN 0.253 nan 8.190 nan 0.000 0.456 430 F N 2.015 121.866 119.950 -0.165 0.000 2.626 430 F HA 0.376 4.895 4.527 -0.013 0.000 0.353 430 F C 0.571 176.175 175.800 -0.328 0.000 1.230 430 F CA 0.094 57.941 58.000 -0.255 0.000 1.298 430 F CB -0.349 38.521 39.000 -0.215 0.000 1.670 430 F HN 0.108 nan 8.300 nan 0.000 0.633 431 N N 1.448 119.968 118.700 -0.299 0.000 2.648 431 N HA 0.086 4.818 4.740 -0.013 0.000 0.272 431 N C 0.088 175.436 175.510 -0.271 0.000 1.118 431 N CA -0.394 52.486 53.050 -0.284 0.000 0.973 431 N CB 0.611 39.030 38.487 -0.112 0.000 1.565 431 N HN 0.207 nan 8.380 nan 0.000 0.542 432 F N 1.497 121.472 119.950 0.042 0.000 2.269 432 F HA -0.092 4.426 4.527 -0.014 0.000 0.301 432 F C 2.263 178.086 175.800 0.039 0.000 1.082 432 F CA 0.663 58.685 58.000 0.037 0.000 1.360 432 F CB 0.257 39.272 39.000 0.024 0.000 1.041 432 F HN 0.304 nan 8.300 nan 0.000 0.512 433 V N 0.227 120.240 119.914 0.165 0.000 2.358 433 V HA -0.257 3.854 4.120 -0.013 0.000 0.246 433 V C 2.016 178.161 176.094 0.085 0.000 1.047 433 V CA 1.744 64.114 62.300 0.117 0.000 1.035 433 V CB -0.565 31.308 31.823 0.083 0.000 0.658 433 V HN 0.314 nan 8.190 nan 0.000 0.452 434 N N -0.093 118.633 118.700 0.043 0.000 2.223 434 N HA -0.146 4.586 4.740 -0.013 0.000 0.185 434 N C 2.122 177.653 175.510 0.036 0.000 1.016 434 N CA 1.669 54.731 53.050 0.019 0.000 0.863 434 N CB -0.479 37.995 38.487 -0.021 0.000 0.983 434 N HN 0.429 nan 8.380 nan 0.000 0.429 435 S N 0.526 116.265 115.700 0.067 0.000 2.351 435 S HA -0.118 4.344 4.470 -0.013 0.000 0.220 435 S C 2.093 176.822 174.600 0.216 0.000 1.035 435 S CA 1.849 60.123 58.200 0.124 0.000 1.031 435 S CB -0.405 62.908 63.200 0.188 0.000 0.928 435 S HN 0.226 nan 8.310 nan 0.000 0.433 436 V N -0.103 119.948 119.914 0.228 0.000 2.759 436 V HA 0.080 4.192 4.120 -0.013 0.000 0.256 436 V C 1.961 178.215 176.094 0.267 0.000 1.080 436 V CA 1.583 64.056 62.300 0.288 0.000 1.101 436 V CB -0.863 31.065 31.823 0.176 0.000 0.698 436 V HN 0.295 nan 8.190 nan 0.000 0.477 437 E N 0.759 121.045 120.200 0.143 0.000 2.478 437 E HA -0.111 4.231 4.350 -0.013 0.000 0.198 437 E C 2.161 178.770 176.600 0.015 0.000 1.046 437 E CA 0.767 57.217 56.400 0.083 0.000 0.870 437 E CB -0.116 29.614 29.700 0.050 0.000 0.818 437 E HN 0.801 nan 8.360 nan 0.000 0.527 438 Q N -0.636 119.122 119.800 -0.070 0.000 2.297 438 Q HA -0.089 4.243 4.340 -0.013 0.000 0.204 438 Q C 0.190 175.972 176.000 -0.364 0.000 0.962 438 Q CA 0.661 56.293 55.803 -0.285 0.000 0.879 438 Q CB -0.045 28.378 28.738 -0.525 0.000 0.947 438 Q HN 0.355 nan 8.270 nan 0.000 0.462 439 Y N 0.856 121.169 120.300 0.021 0.000 2.830 439 Y HA 0.053 4.594 4.550 -0.014 0.000 0.371 439 Y C 1.408 177.315 175.900 0.012 0.000 1.246 439 Y CA 0.084 58.194 58.100 0.017 0.000 1.890 439 Y CB -0.363 38.110 38.460 0.021 0.000 1.995 439 Y HN 0.111 nan 8.280 nan 0.000 0.430 440 T N -2.687 111.908 114.554 0.067 0.000 3.043 440 T HA 0.197 4.538 4.350 -0.013 0.000 0.263 440 T C 1.189 175.916 174.700 0.045 0.000 1.094 440 T CA 0.176 62.305 62.100 0.048 0.000 1.127 440 T CB -0.053 68.823 68.868 0.014 0.000 0.905 440 T HN 0.414 nan 8.240 nan 0.000 0.490 441 A N 2.233 125.081 122.820 0.048 0.000 2.540 441 A HA 0.433 4.745 4.320 -0.013 0.000 0.239 441 A C 0.592 178.203 177.584 0.044 0.000 1.061 441 A CA -0.457 51.603 52.037 0.038 0.000 0.758 441 A CB -0.412 18.612 19.000 0.041 0.000 0.991 441 A HN 0.612 nan 8.150 nan 0.000 0.502 442 L N 1.259 122.498 121.223 0.026 0.000 2.653 442 L HA 0.055 4.387 4.340 -0.013 0.000 0.288 442 L C 1.469 178.350 176.870 0.019 0.000 1.243 442 L CA 1.217 56.069 54.840 0.019 0.000 0.906 442 L CB -0.283 41.781 42.059 0.009 0.000 1.154 442 L HN 1.410 nan 8.230 nan 0.000 0.498 443 A N 1.966 124.793 122.820 0.013 0.000 3.708 443 A HA -0.128 4.183 4.320 -0.013 0.000 0.244 443 A C 0.899 178.487 177.584 0.006 0.000 0.973 443 A CA 0.566 52.603 52.037 0.001 0.000 1.599 443 A CB -2.220 nan 19.000 nan 0.000 0.936 443 A HN 0.932 nan 8.150 nan 0.000 0.804 444 G N -1.494 107.331 108.800 0.043 0.000 2.653 444 G HA2 0.422 4.374 3.960 -0.013 0.000 0.265 444 G HA3 0.422 4.374 3.960 -0.013 0.000 0.265 444 G C 0.783 175.711 174.900 0.047 0.000 1.237 444 G CA 0.973 46.113 45.100 0.067 0.000 0.946 444 G HN 0.932 nan 8.290 nan 0.000 0.522 445 T N -0.593 113.984 114.554 0.039 0.000 3.129 445 T HA 0.399 4.741 4.350 -0.013 0.000 0.251 445 T C 1.317 176.077 174.700 0.099 0.000 1.117 445 T CA 0.660 62.780 62.100 0.033 0.000 1.034 445 T CB -0.788 68.054 68.868 -0.043 0.000 0.968 445 T HN 0.816 nan 8.240 nan 0.000 0.526 446 A N 1.080 123.989 122.820 0.149 0.000 2.466 446 A HA 0.287 4.599 4.320 -0.013 0.000 0.238 446 A C 1.556 179.187 177.584 0.078 0.000 1.074 446 A CA 0.015 52.126 52.037 0.122 0.000 0.774 446 A CB 0.108 19.173 19.000 0.109 0.000 1.015 446 A HN 0.534 nan 8.150 nan 0.000 0.498 447 K N 0.877 121.318 120.400 0.067 0.000 2.074 447 K HA -0.205 4.107 4.320 -0.013 0.000 0.209 447 K C 2.156 178.780 176.600 0.040 0.000 1.048 447 K CA 2.271 58.589 56.287 0.052 0.000 0.926 447 K CB -0.217 32.313 32.500 0.049 0.000 0.713 447 K HN 0.881 nan 8.250 nan 0.000 0.444 448 S N -0.529 115.194 115.700 0.038 0.000 2.399 448 S HA -0.136 4.326 4.470 -0.013 0.000 0.231 448 S C 2.114 176.729 174.600 0.026 0.000 1.022 448 S CA 1.538 59.755 58.200 0.028 0.000 0.983 448 S CB -0.300 62.915 63.200 0.025 0.000 0.803 448 S HN 0.341 nan 8.310 nan 0.000 0.480 449 S N 0.665 116.385 115.700 0.034 0.000 2.387 449 S HA 0.012 4.474 4.470 -0.013 0.000 0.226 449 S C 1.824 176.435 174.600 0.017 0.000 1.026 449 S CA 1.007 59.224 58.200 0.028 0.000 0.972 449 S CB -0.590 62.635 63.200 0.042 0.000 0.814 449 S HN 0.415 nan 8.310 nan 0.000 0.477 450 V N 1.662 121.589 119.914 0.021 0.000 2.343 450 V HA -0.134 3.978 4.120 -0.013 0.000 0.247 450 V C 2.661 178.759 176.094 0.007 0.000 1.051 450 V CA 2.298 64.604 62.300 0.010 0.000 1.036 450 V CB -1.344 30.492 31.823 0.020 0.000 0.654 450 V HN 0.551 nan 8.190 nan 0.000 0.451 451 T N -0.613 113.950 114.554 0.014 0.000 2.746 451 T HA -0.208 4.133 4.350 -0.013 0.000 0.267 451 T C 1.963 176.666 174.700 0.005 0.000 1.039 451 T CA 2.096 64.203 62.100 0.012 0.000 1.142 451 T CB -0.396 68.481 68.868 0.016 0.000 0.866 451 T HN 0.524 nan 8.240 nan 0.000 0.444 452 T N 2.190 116.747 114.554 0.006 0.000 2.708 452 T HA -0.132 4.210 4.350 -0.013 0.000 0.266 452 T C 2.180 176.877 174.700 -0.005 0.000 1.037 452 T CA 1.230 63.331 62.100 0.002 0.000 1.146 452 T CB -0.316 68.555 68.868 0.004 0.000 0.865 452 T HN 0.479 nan 8.240 nan 0.000 0.435 453 Q N 0.144 119.938 119.800 -0.009 0.000 2.061 453 Q HA -0.070 4.262 4.340 -0.013 0.000 0.204 453 Q C 2.381 178.367 176.000 -0.022 0.000 0.984 453 Q CA 1.387 57.177 55.803 -0.020 0.000 0.846 453 Q CB -0.408 28.313 28.738 -0.030 0.000 0.902 453 Q HN 0.517 nan 8.270 nan 0.000 0.421 454 I N 0.797 121.357 120.570 -0.017 0.000 2.163 454 I HA -0.280 3.882 4.170 -0.013 0.000 0.243 454 I C 2.218 178.328 176.117 -0.012 0.000 1.085 454 I CA 1.026 62.317 61.300 -0.016 0.000 1.347 454 I CB -0.187 37.808 38.000 -0.008 0.000 1.044 454 I HN 0.173 nan 8.210 nan 0.000 0.408 455 E N 0.447 120.643 120.200 -0.007 0.000 2.150 455 E HA -0.212 4.130 4.350 -0.013 0.000 0.193 455 E C 2.160 178.755 176.600 -0.008 0.000 0.985 455 E CA 1.061 57.458 56.400 -0.005 0.000 0.814 455 E CB -0.231 29.468 29.700 -0.002 0.000 0.752 455 E HN 0.595 nan 8.360 nan 0.000 0.466 456 Q N -0.245 119.548 119.800 -0.011 0.000 2.119 456 Q HA -0.096 4.236 4.340 -0.013 0.000 0.201 456 Q C 1.948 177.939 176.000 -0.016 0.000 0.972 456 Q CA 0.664 56.460 55.803 -0.013 0.000 0.847 456 Q CB 0.041 28.770 28.738 -0.015 0.000 0.903 456 Q HN 0.126 nan 8.270 nan 0.000 0.433 457 L N 0.354 121.565 121.223 -0.020 0.000 2.109 457 L HA -0.091 4.241 4.340 -0.013 0.000 0.207 457 L C 2.131 178.992 176.870 -0.016 0.000 1.086 457 L CA 1.574 56.401 54.840 -0.023 0.000 0.760 457 L CB -0.583 41.456 42.059 -0.032 0.000 0.910 457 L HN 0.083 nan 8.230 nan 0.000 0.437 458 R N -0.622 119.870 120.500 -0.013 0.000 2.096 458 R HA -0.205 4.127 4.340 -0.013 0.000 0.235 458 R C 2.130 178.426 176.300 -0.008 0.000 1.127 458 R CA 1.266 57.361 56.100 -0.009 0.000 0.968 458 R CB -0.087 30.209 30.300 -0.006 0.000 0.861 458 R HN 0.252 nan 8.270 nan 0.000 0.440 459 E N 0.942 121.137 120.200 -0.008 0.000 2.072 459 E HA -0.114 4.228 4.350 -0.013 0.000 0.191 459 E C 1.781 178.377 176.600 -0.008 0.000 0.985 459 E CA 1.111 57.507 56.400 -0.007 0.000 0.801 459 E CB -0.156 29.540 29.700 -0.007 0.000 0.750 459 E HN 0.232 nan 8.360 nan 0.000 0.452 460 L N -0.248 120.970 121.223 -0.009 0.000 2.046 460 L HA -0.163 4.169 4.340 -0.013 0.000 0.208 460 L C 2.661 179.526 176.870 -0.007 0.000 1.077 460 L CA 1.353 56.188 54.840 -0.009 0.000 0.747 460 L CB -0.372 41.681 42.059 -0.011 0.000 0.896 460 L HN 0.280 nan 8.230 nan 0.000 0.432 461 M N -0.685 118.910 119.600 -0.008 0.000 2.117 461 M HA -0.257 4.215 4.480 -0.013 0.000 0.262 461 M C 2.384 178.680 176.300 -0.007 0.000 1.065 461 M CA 1.698 56.994 55.300 -0.006 0.000 1.114 461 M CB -0.387 32.210 32.600 -0.006 0.000 1.361 461 M HN 0.143 nan 8.290 nan 0.000 0.408 462 K N 1.140 121.536 120.400 -0.007 0.000 2.026 462 K HA -0.206 4.105 4.320 -0.013 0.000 0.208 462 K C 2.371 178.966 176.600 -0.009 0.000 1.048 462 K CA 2.176 58.459 56.287 -0.008 0.000 0.929 462 K CB -0.112 32.383 32.500 -0.007 0.000 0.713 462 K HN 0.243 nan 8.250 nan 0.000 0.439 463 K N 1.126 121.521 120.400 -0.009 0.000 2.032 463 K HA -0.208 4.104 4.320 -0.013 0.000 0.209 463 K C 2.004 178.597 176.600 -0.011 0.000 1.048 463 K CA 1.953 58.235 56.287 -0.009 0.000 0.927 463 K CB -0.871 31.625 32.500 -0.008 0.000 0.712 463 K HN 0.465 nan 8.250 nan 0.000 0.441 464 Q N -0.709 119.085 119.800 -0.010 0.000 2.123 464 Q HA -0.083 4.249 4.340 -0.013 0.000 0.199 464 Q C 2.395 178.385 176.000 -0.017 0.000 0.966 464 Q CA 1.578 57.373 55.803 -0.013 0.000 0.845 464 Q CB -0.034 28.699 28.738 -0.007 0.000 0.907 464 Q HN 0.643 nan 8.270 nan 0.000 0.439 465 K N 1.287 121.677 120.400 -0.016 0.000 2.148 465 K HA -0.174 4.138 4.320 -0.013 0.000 0.204 465 K C 1.543 178.129 176.600 -0.023 0.000 1.050 465 K CA 1.192 57.467 56.287 -0.020 0.000 0.942 465 K CB 0.176 32.666 32.500 -0.017 0.000 0.724 465 K HN 0.139 nan 8.250 nan 0.000 0.446 466 E N 0.228 120.416 120.200 -0.019 0.000 2.268 466 E HA -0.097 4.245 4.350 -0.013 0.000 0.195 466 E C -0.307 176.279 176.600 -0.023 0.000 0.995 466 E CA 0.452 56.841 56.400 -0.020 0.000 0.836 466 E CB 0.136 29.827 29.700 -0.015 0.000 0.763 466 E HN 0.263 nan 8.360 nan 0.000 0.491 467 Q N 0.000 119.786 119.800 -0.024 0.000 2.315 467 Q HA 0.000 4.332 4.340 -0.013 0.000 0.214 467 Q CA 0.000 55.786 55.803 -0.028 0.000 1.022 467 Q CB 0.000 28.717 28.738 -0.035 0.000 1.108 467 Q HN 0.000 nan 8.270 nan 0.000 0.481